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 1vkj_1_A DATA FIRST_RESID 54 DATA SEQUENCE STQQLPQTII IGVRKGGTRA LLEMLSLHPD VAAAENEVHF FDWEEHYSQG DATA SEQUENCE LGWYLTQMPF SSPHQLTVEK TPAYFTSPKV PERIHSMNPT IRLLLILRDP DATA SEQUENCE SERVLSDYTQ VLYNHLQKHK PYPPIEDLLM RDGRLNLDYK ALNRSLYHAH DATA SEQUENCE MLNWLRFFPL GHIHIVDGDR LIRDPFPEIQ KVERFLKLSP QINASNFYFN DATA SEQUENCE KTKGFYcLRD SGKDRcLHES KGRAHPQVDP KLLDKLHEYF HEPNKKFFKL DATA SEQUENCE VGRTFDWH 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 54 S HA 0.000 nan 4.470 nan 0.000 0.327 54 S C 0.000 174.666 174.600 0.109 0.000 1.055 54 S CA 0.000 58.229 58.200 0.048 0.000 1.107 54 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 55 T N 1.737 116.381 114.554 0.150 0.000 2.647 55 T HA 0.659 5.009 4.350 -0.000 0.000 0.295 55 T C -1.271 173.478 174.700 0.082 0.000 1.126 55 T CA -0.792 61.405 62.100 0.161 0.000 1.040 55 T CB 1.458 70.358 68.868 0.055 0.000 1.472 55 T HN 0.519 nan 8.240 nan 0.000 0.500 56 Q N 0.684 120.448 119.800 -0.061 0.000 2.316 56 Q HA 0.557 4.897 4.340 -0.000 0.000 0.264 56 Q C -0.915 174.987 176.000 -0.163 0.000 0.987 56 Q CA -0.903 54.767 55.803 -0.221 0.000 0.852 56 Q CB 1.856 30.372 28.738 -0.371 0.000 1.287 56 Q HN 0.428 nan 8.270 nan 0.000 0.448 57 Q N 1.730 121.425 119.800 -0.175 0.000 2.413 57 Q HA 0.476 4.816 4.340 -0.000 0.000 0.276 57 Q C -0.690 175.188 176.000 -0.204 0.000 1.099 57 Q CA -0.790 54.925 55.803 -0.146 0.000 0.814 57 Q CB 2.186 30.865 28.738 -0.098 0.000 1.379 57 Q HN 0.600 nan 8.270 nan 0.000 0.436 58 L N 2.226 123.343 121.223 -0.176 0.000 2.439 58 L HA 0.237 4.577 4.340 -0.000 0.000 0.269 58 L C -1.991 174.781 176.870 -0.163 0.000 1.179 58 L CA -1.693 53.009 54.840 -0.229 0.000 0.828 58 L CB 0.087 42.085 42.059 -0.101 0.000 1.106 58 L HN 0.220 nan 8.230 nan 0.000 0.467 59 P HA -0.037 nan 4.420 nan 0.000 0.261 59 P C -0.426 176.881 177.300 0.011 0.000 1.183 59 P CA 0.223 63.284 63.100 -0.065 0.000 0.761 59 P CB 0.538 32.246 31.700 0.014 0.000 0.785 60 Q N 0.410 120.206 119.800 -0.007 0.000 2.398 60 Q HA 0.109 4.449 4.340 -0.000 0.000 0.204 60 Q C 0.568 176.579 176.000 0.018 0.000 0.932 60 Q CA 0.937 56.740 55.803 -0.001 0.000 0.916 60 Q CB 0.400 29.121 28.738 -0.027 0.000 1.024 60 Q HN 0.420 nan 8.270 nan 0.000 0.504 61 T N -0.781 113.794 114.554 0.034 0.000 2.932 61 T HA 0.651 5.000 4.350 -0.000 0.000 0.318 61 T C -1.748 173.000 174.700 0.080 0.000 1.265 61 T CA -0.601 61.533 62.100 0.056 0.000 1.036 61 T CB 0.707 69.603 68.868 0.046 0.000 1.209 61 T HN 0.012 nan 8.240 nan 0.000 0.484 62 I N 3.971 124.597 120.570 0.093 0.000 2.582 62 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 62 I C -0.477 175.665 176.117 0.042 0.000 1.066 62 I CA -1.011 60.364 61.300 0.126 0.000 1.053 62 I CB 2.253 40.410 38.000 0.262 0.000 1.241 62 I HN 0.548 nan 8.210 nan 0.000 0.421 63 I N 6.466 127.038 120.570 0.003 0.000 2.291 63 I HA 0.181 4.350 4.170 -0.000 0.000 0.292 63 I C 1.407 177.464 176.117 -0.100 0.000 1.064 63 I CA -0.138 61.112 61.300 -0.084 0.000 1.269 63 I CB 0.796 38.735 38.000 -0.102 0.000 1.418 63 I HN 0.632 nan 8.210 nan 0.000 0.485 64 I N 2.734 123.216 120.570 -0.146 0.000 3.251 64 I HA 0.433 4.603 4.170 -0.000 0.000 0.277 64 I C 0.893 176.920 176.117 -0.151 0.000 1.268 64 I CA 0.225 61.463 61.300 -0.103 0.000 1.449 64 I CB -0.081 37.713 38.000 -0.343 0.000 1.083 64 I HN 0.644 nan 8.210 nan 0.000 0.464 65 G N 0.610 109.245 108.800 -0.274 0.000 2.350 65 G HA2 0.198 4.158 3.960 -0.000 0.000 0.276 65 G HA3 0.198 4.158 3.960 -0.000 0.000 0.276 65 G C -1.329 173.322 174.900 -0.415 0.000 1.313 65 G CA -0.053 44.885 45.100 -0.271 0.000 0.903 65 G HN 0.052 nan 8.290 nan 0.000 0.490 66 V N 0.651 120.304 119.914 -0.435 0.000 3.036 66 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 66 V C 1.236 177.263 176.094 -0.111 0.000 1.070 66 V CA -0.285 61.874 62.300 -0.234 0.000 1.056 66 V CB 1.375 33.067 31.823 -0.219 0.000 1.084 66 V HN 0.987 nan 8.190 nan 0.000 0.471 67 R N 4.191 124.680 120.500 -0.018 0.000 2.502 67 R HA 0.075 4.415 4.340 -0.000 0.000 0.292 67 R C 0.236 176.523 176.300 -0.022 0.000 0.998 67 R CA 0.179 56.270 56.100 -0.016 0.000 1.056 67 R CB 0.037 30.350 30.300 0.022 0.000 0.939 67 R HN 0.791 nan 8.270 nan 0.000 0.411 68 K N 1.812 122.190 120.400 -0.037 0.000 3.391 68 K HA -0.143 4.177 4.320 -0.000 0.000 0.307 68 K C 0.641 177.216 176.600 -0.042 0.000 1.304 68 K CA 1.235 57.503 56.287 -0.032 0.000 0.904 68 K CB -1.956 30.544 32.500 0.000 0.000 1.293 68 K HN 0.912 nan 8.250 nan 0.000 0.470 69 G N 0.185 108.938 108.800 -0.079 0.000 2.985 69 G HA2 0.334 4.294 3.960 -0.000 0.000 0.209 69 G HA3 0.334 4.294 3.960 -0.000 0.000 0.209 69 G C 0.883 175.737 174.900 -0.077 0.000 1.165 69 G CA 0.842 45.883 45.100 -0.098 0.000 0.776 69 G HN 0.934 nan 8.290 nan 0.000 0.541 70 G N -0.007 108.748 108.800 -0.076 0.000 2.309 70 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.183 70 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.183 70 G C 0.987 175.834 174.900 -0.088 0.000 1.063 70 G CA 0.880 45.936 45.100 -0.073 0.000 0.768 70 G HN 0.944 nan 8.290 nan 0.000 0.490 71 T N -1.859 112.632 114.554 -0.104 0.000 2.857 71 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 71 T C 2.160 176.799 174.700 -0.101 0.000 1.048 71 T CA 1.643 63.676 62.100 -0.112 0.000 1.139 71 T CB -0.019 68.772 68.868 -0.129 0.000 0.874 71 T HN 0.540 nan 8.240 nan 0.000 0.455 72 R N 1.991 122.427 120.500 -0.106 0.000 2.081 72 R HA 0.173 4.513 4.340 -0.000 0.000 0.235 72 R C 2.609 178.852 176.300 -0.095 0.000 1.131 72 R CA 1.616 57.648 56.100 -0.113 0.000 0.960 72 R CB -1.088 29.128 30.300 -0.140 0.000 0.856 72 R HN 0.445 nan 8.270 nan 0.000 0.436 73 A N 0.675 123.444 122.820 -0.085 0.000 1.902 73 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 73 A C 2.052 179.627 177.584 -0.014 0.000 1.181 73 A CA 1.464 53.474 52.037 -0.044 0.000 0.623 73 A CB -0.730 18.249 19.000 -0.035 0.000 0.818 73 A HN 0.395 nan 8.150 nan 0.000 0.443 74 L N -0.819 120.383 121.223 -0.035 0.000 2.046 74 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 74 L C 2.220 179.078 176.870 -0.021 0.000 1.077 74 L CA 1.979 56.801 54.840 -0.030 0.000 0.747 74 L CB -0.676 41.346 42.059 -0.063 0.000 0.896 74 L HN 0.352 nan 8.230 nan 0.000 0.432 75 L N -0.468 120.731 121.223 -0.041 0.000 2.005 75 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 75 L C 2.483 179.342 176.870 -0.018 0.000 1.072 75 L CA 1.727 56.545 54.840 -0.037 0.000 0.744 75 L CB -0.886 41.138 42.059 -0.059 0.000 0.895 75 L HN 0.275 nan 8.230 nan 0.000 0.433 76 E N -0.454 119.731 120.200 -0.023 0.000 2.085 76 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 76 E C 2.203 178.822 176.600 0.032 0.000 0.994 76 E CA 1.955 58.349 56.400 -0.010 0.000 0.801 76 E CB -0.430 29.252 29.700 -0.030 0.000 0.743 76 E HN 0.579 nan 8.360 nan 0.000 0.453 77 M N -0.044 119.601 119.600 0.076 0.000 2.086 77 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 77 M C 2.371 178.746 176.300 0.126 0.000 1.067 77 M CA 0.966 56.361 55.300 0.158 0.000 1.116 77 M CB -0.333 32.435 32.600 0.281 0.000 1.348 77 M HN 0.065 nan 8.290 nan 0.000 0.407 78 L N 0.149 121.424 121.223 0.087 0.000 2.079 78 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 78 L C 2.351 179.266 176.870 0.076 0.000 1.081 78 L CA 1.761 56.647 54.840 0.076 0.000 0.752 78 L CB -0.685 41.390 42.059 0.027 0.000 0.896 78 L HN 0.161 nan 8.230 nan 0.000 0.433 79 S N -0.562 115.166 115.700 0.046 0.000 2.440 79 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 79 S C 1.896 176.527 174.600 0.052 0.000 1.010 79 S CA 1.258 59.480 58.200 0.038 0.000 0.972 79 S CB -0.437 62.771 63.200 0.013 0.000 0.774 79 S HN 0.475 nan 8.310 nan 0.000 0.501 80 L N 0.532 121.784 121.223 0.049 0.000 2.127 80 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 80 L C 1.418 178.317 176.870 0.049 0.000 1.089 80 L CA 0.752 55.604 54.840 0.019 0.000 0.757 80 L CB -0.679 41.360 42.059 -0.034 0.000 0.899 80 L HN 0.382 nan 8.230 nan 0.000 0.434 81 H N 2.581 121.655 119.070 0.007 0.000 3.046 81 H HA 0.011 4.566 4.556 -0.000 0.000 0.303 81 H C -1.492 173.838 175.328 0.003 0.000 1.002 81 H CA -1.876 54.178 56.048 0.011 0.000 1.460 81 H CB 1.232 31.005 29.762 0.019 0.000 1.493 81 H HN -0.012 nan 8.280 nan 0.000 0.559 82 P HA -0.126 nan 4.420 nan 0.000 0.221 82 P C 0.274 177.688 177.300 0.191 0.000 1.145 82 P CA 0.865 64.046 63.100 0.135 0.000 0.795 82 P CB 0.491 32.216 31.700 0.042 0.000 0.775 83 D N -0.158 120.469 120.400 0.378 0.000 2.352 83 D HA 0.133 4.773 4.640 -0.000 0.000 0.236 83 D C 0.058 176.349 176.300 -0.014 0.000 1.148 83 D CA 0.181 54.252 54.000 0.118 0.000 0.844 83 D CB 0.106 40.928 40.800 0.038 0.000 0.933 83 D HN 0.065 nan 8.370 nan 0.000 0.507 84 V N 0.509 120.441 119.914 0.031 0.000 2.638 84 V HA 0.690 4.810 4.120 -0.000 0.000 0.306 84 V C -0.394 175.702 176.094 0.002 0.000 1.052 84 V CA -1.176 61.115 62.300 -0.015 0.000 0.885 84 V CB 2.065 33.877 31.823 -0.018 0.000 0.999 84 V HN 0.068 nan 8.190 nan 0.000 0.424 85 A N 3.598 126.407 122.820 -0.018 0.000 2.304 85 A HA 0.949 5.269 4.320 -0.000 0.000 0.314 85 A C -0.161 177.401 177.584 -0.037 0.000 1.187 85 A CA -0.253 51.772 52.037 -0.019 0.000 0.810 85 A CB 1.272 20.257 19.000 -0.024 0.000 1.183 85 A HN 1.372 nan 8.150 nan 0.000 0.487 86 A N 1.860 124.660 122.820 -0.033 0.000 2.342 86 A HA 0.796 5.116 4.320 -0.000 0.000 0.323 86 A C 0.325 177.876 177.584 -0.055 0.000 1.125 86 A CA -0.043 51.968 52.037 -0.043 0.000 0.785 86 A CB 0.995 19.977 19.000 -0.031 0.000 1.221 86 A HN 2.157 nan 8.150 nan 0.000 0.463 87 A N 1.598 124.375 122.820 -0.071 0.000 2.454 87 A HA 0.369 4.689 4.320 -0.000 0.000 0.260 87 A C 0.842 178.391 177.584 -0.059 0.000 1.106 87 A CA 0.076 52.064 52.037 -0.082 0.000 0.780 87 A CB -0.249 18.695 19.000 -0.094 0.000 1.044 87 A HN 0.945 nan 8.150 nan 0.000 0.498 88 E N 2.069 122.240 120.200 -0.048 0.000 2.049 88 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 88 E C 0.343 176.924 176.600 -0.030 0.000 1.007 88 E CA 1.347 57.728 56.400 -0.031 0.000 0.809 88 E CB -0.064 29.628 29.700 -0.013 0.000 0.749 88 E HN 0.792 nan 8.360 nan 0.000 0.450 89 N N 0.643 119.328 118.700 -0.025 0.000 2.518 89 N HA 0.168 4.908 4.740 -0.000 0.000 0.284 89 N C -0.605 174.885 175.510 -0.033 0.000 1.230 89 N CA -0.363 52.680 53.050 -0.013 0.000 0.941 89 N CB 0.772 39.273 38.487 0.025 0.000 1.219 89 N HN -0.019 nan 8.380 nan 0.000 0.560 90 E N 0.259 120.437 120.200 -0.038 0.000 2.344 90 E HA 0.079 4.429 4.350 -0.000 0.000 0.270 90 E C 0.604 177.168 176.600 -0.060 0.000 1.021 90 E CA -0.244 56.076 56.400 -0.133 0.000 0.887 90 E CB 1.034 30.610 29.700 -0.206 0.000 0.997 90 E HN 0.250 nan 8.360 nan 0.000 0.429 91 V N 2.885 122.759 119.914 -0.067 0.000 2.446 91 V HA -0.141 3.979 4.120 -0.000 0.000 0.244 91 V C 0.486 176.736 176.094 0.261 0.000 1.039 91 V CA 0.558 62.944 62.300 0.143 0.000 1.045 91 V CB -0.581 31.409 31.823 0.279 0.000 0.681 91 V HN 0.847 nan 8.190 nan 0.000 0.459 92 H N -1.700 117.383 119.070 0.022 0.000 2.748 92 H HA -0.207 4.349 4.556 -0.000 0.000 0.322 92 H C 0.807 176.261 175.328 0.210 0.000 1.208 92 H CA 0.916 56.847 56.048 -0.195 0.000 1.151 92 H CB -1.445 27.602 29.762 -1.191 0.000 1.505 92 H HN 0.490 nan 8.280 nan 0.000 0.429 93 F N 0.211 120.318 119.950 0.263 0.000 2.138 93 F HA 0.026 4.553 4.527 -0.000 0.000 0.283 93 F C 1.876 177.597 175.800 -0.131 0.000 1.100 93 F CA 0.933 58.913 58.000 -0.033 0.000 1.189 93 F CB -0.644 37.973 39.000 -0.639 0.000 1.060 93 F HN 0.066 nan 8.300 nan 0.000 0.492 94 F N 1.563 121.338 119.950 -0.292 0.000 2.269 94 F HA -0.148 4.379 4.527 -0.000 0.000 0.301 94 F C 2.380 177.917 175.800 -0.439 0.000 1.082 94 F CA 1.420 59.044 58.000 -0.628 0.000 1.360 94 F CB -0.850 37.688 39.000 -0.770 0.000 1.041 94 F HN 0.225 nan 8.300 nan 0.000 0.512 95 D N -2.093 118.355 120.400 0.080 0.000 2.327 95 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 95 D C 0.153 176.641 176.300 0.313 0.000 0.989 95 D CA 0.319 54.429 54.000 0.183 0.000 0.873 95 D CB -0.367 40.657 40.800 0.374 0.000 0.955 95 D HN 0.048 nan 8.370 nan 0.000 0.515 96 W N 2.093 123.398 121.300 0.008 0.000 2.349 96 W HA 0.362 5.021 4.660 -0.000 0.000 0.309 96 W C 1.155 177.587 176.519 -0.145 0.000 1.083 96 W CA -1.302 55.979 57.345 -0.107 0.000 1.224 96 W CB 1.479 30.796 29.460 -0.238 0.000 1.256 96 W HN -0.209 nan 8.180 nan 0.000 0.461 97 E N 1.643 121.886 120.200 0.071 0.000 2.085 97 E HA -0.256 4.093 4.350 -0.000 0.000 0.194 97 E C 1.734 178.319 176.600 -0.024 0.000 0.994 97 E CA 1.990 58.398 56.400 0.014 0.000 0.801 97 E CB -0.244 29.446 29.700 -0.018 0.000 0.743 97 E HN 0.726 nan 8.360 nan 0.000 0.453 98 E N -0.228 119.936 120.200 -0.061 0.000 2.219 98 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 98 E C 1.739 178.297 176.600 -0.070 0.000 0.998 98 E CA 1.452 57.805 56.400 -0.079 0.000 0.818 98 E CB -0.415 29.211 29.700 -0.123 0.000 0.741 98 E HN 0.547 nan 8.360 nan 0.000 0.477 99 H N -1.481 117.459 119.070 -0.217 0.000 2.379 99 H HA 0.009 4.564 4.556 -0.000 0.000 0.308 99 H C 1.628 176.639 175.328 -0.528 0.000 1.047 99 H CA 0.575 56.238 56.048 -0.642 0.000 1.371 99 H CB -0.016 29.381 29.762 -0.609 0.000 1.449 99 H HN 0.057 nan 8.280 nan 0.000 0.564 100 Y N 2.537 122.565 120.300 -0.453 0.000 2.241 100 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 100 Y C 2.620 178.322 175.900 -0.330 0.000 1.166 100 Y CA 1.458 59.122 58.100 -0.728 0.000 1.203 100 Y CB -0.246 37.841 38.460 -0.621 0.000 0.977 100 Y HN 0.175 nan 8.280 nan 0.000 0.529 101 S N -1.148 114.428 115.700 -0.208 0.000 2.474 101 S HA -0.153 4.316 4.470 -0.000 0.000 0.235 101 S C 1.540 176.047 174.600 -0.154 0.000 0.997 101 S CA 0.855 58.951 58.200 -0.174 0.000 0.949 101 S CB -0.280 62.869 63.200 -0.085 0.000 0.766 101 S HN 0.490 nan 8.310 nan 0.000 0.517 102 Q N 1.341 121.050 119.800 -0.152 0.000 2.451 102 Q HA 0.299 4.639 4.340 -0.000 0.000 0.206 102 Q C 1.331 177.377 176.000 0.077 0.000 0.947 102 Q CA 0.664 56.442 55.803 -0.043 0.000 0.937 102 Q CB -0.607 28.051 28.738 -0.134 0.000 1.025 102 Q HN 0.751 nan 8.270 nan 0.000 0.511 103 G N 0.414 109.245 108.800 0.051 0.000 2.795 103 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.664 103 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.664 103 G C 0.422 175.479 174.900 0.260 0.000 1.381 103 G CA -0.240 44.922 45.100 0.104 0.000 0.853 103 G HN 0.236 nan 8.290 nan 0.000 0.545 104 L N 1.113 122.441 121.223 0.175 0.000 2.187 104 L HA -0.036 4.304 4.340 -0.000 0.000 0.213 104 L C 3.130 180.015 176.870 0.025 0.000 1.100 104 L CA 1.915 56.797 54.840 0.070 0.000 0.765 104 L CB -0.748 41.375 42.059 0.107 0.000 0.904 104 L HN 0.877 nan 8.230 nan 0.000 0.437 105 G N -0.657 108.182 108.800 0.065 0.000 2.422 105 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 105 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 105 G C 1.282 176.207 174.900 0.041 0.000 1.146 105 G CA 0.476 45.597 45.100 0.035 0.000 0.769 105 G HN 0.514 nan 8.290 nan 0.000 0.547 106 W N -0.009 121.249 121.300 -0.070 0.000 2.379 106 W HA -0.067 4.593 4.660 -0.000 0.000 0.307 106 W C 2.208 178.633 176.519 -0.157 0.000 1.200 106 W CA 1.308 58.610 57.345 -0.072 0.000 1.297 106 W CB -0.318 29.152 29.460 0.017 0.000 1.140 106 W HN 0.168 nan 8.180 nan 0.000 0.507 107 Y N 0.868 121.034 120.300 -0.223 0.000 2.165 107 Y HA -0.275 4.274 4.550 -0.000 0.000 0.286 107 Y C 2.300 177.911 175.900 -0.483 0.000 1.155 107 Y CA 2.074 59.798 58.100 -0.627 0.000 1.164 107 Y CB -1.266 36.408 38.460 -1.310 0.000 0.978 107 Y HN 0.084 nan 8.280 nan 0.000 0.513 108 L N -0.382 120.651 121.223 -0.316 0.000 2.046 108 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 108 L C 2.157 178.798 176.870 -0.382 0.000 1.077 108 L CA 2.618 57.247 54.840 -0.352 0.000 0.747 108 L CB -1.188 40.740 42.059 -0.218 0.000 0.896 108 L HN 0.181 nan 8.230 nan 0.000 0.432 109 T N -0.392 113.941 114.554 -0.368 0.000 2.897 109 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 109 T C 1.613 176.019 174.700 -0.490 0.000 1.084 109 T CA 1.226 63.089 62.100 -0.395 0.000 1.123 109 T CB -0.196 68.444 68.868 -0.379 0.000 0.865 109 T HN 0.432 nan 8.240 nan 0.000 0.496 110 Q N -0.283 119.166 119.800 -0.584 0.000 2.408 110 Q HA 0.255 4.595 4.340 -0.000 0.000 0.205 110 Q C 0.727 176.480 176.000 -0.412 0.000 0.919 110 Q CA 0.250 55.729 55.803 -0.541 0.000 0.932 110 Q CB -0.086 28.267 28.738 -0.642 0.000 1.058 110 Q HN 0.456 nan 8.270 nan 0.000 0.517 111 M N 2.251 121.585 119.600 -0.443 0.000 2.198 111 M HA 0.243 4.722 4.480 -0.000 0.000 0.315 111 M C -1.993 174.062 176.300 -0.409 0.000 1.134 111 M CA -2.018 53.045 55.300 -0.395 0.000 1.171 111 M CB -0.437 31.916 32.600 -0.412 0.000 1.413 111 M HN -0.123 nan 8.290 nan 0.000 0.467 112 P HA 0.357 nan 4.420 nan 0.000 0.280 112 P C -1.037 176.068 177.300 -0.325 0.000 1.272 112 P CA -0.463 62.465 63.100 -0.286 0.000 0.819 112 P CB 0.560 32.186 31.700 -0.123 0.000 1.122 113 F N 0.500 120.405 119.950 -0.075 0.000 2.443 113 F HA 0.288 4.815 4.527 -0.000 0.000 0.353 113 F C 1.429 177.196 175.800 -0.056 0.000 1.101 113 F CA 0.950 58.911 58.000 -0.065 0.000 1.226 113 F CB 0.484 39.452 39.000 -0.054 0.000 1.140 113 F HN 0.284 nan 8.300 nan 0.000 0.557 114 S N 0.466 116.235 115.700 0.114 0.000 2.627 114 S HA 0.734 5.204 4.470 -0.000 0.000 0.283 114 S C -0.843 173.785 174.600 0.046 0.000 1.127 114 S CA -1.059 57.172 58.200 0.051 0.000 0.863 114 S CB 1.530 64.727 63.200 -0.005 0.000 1.121 114 S HN 0.401 nan 8.310 nan 0.000 0.479 115 S N 1.841 117.558 115.700 0.027 0.000 2.632 115 S HA 0.437 4.907 4.470 -0.000 0.000 0.271 115 S C -1.814 172.791 174.600 0.008 0.000 1.260 115 S CA -1.227 56.984 58.200 0.019 0.000 1.010 115 S CB 0.747 63.957 63.200 0.016 0.000 0.965 115 S HN 0.608 nan 8.310 nan 0.000 0.534 116 P HA -0.120 nan 4.420 nan 0.000 0.216 116 P C 1.214 178.512 177.300 -0.004 0.000 1.153 116 P CA 1.707 64.807 63.100 -0.000 0.000 0.858 116 P CB -0.182 31.519 31.700 0.001 0.000 0.789 117 H N -1.335 117.736 119.070 0.001 0.000 2.607 117 H HA 0.218 4.774 4.556 -0.000 0.000 0.288 117 H C 0.768 176.095 175.328 -0.002 0.000 1.058 117 H CA 0.020 56.069 56.048 0.001 0.000 1.178 117 H CB -1.036 28.733 29.762 0.010 0.000 1.340 117 H HN 0.306 nan 8.280 nan 0.000 0.591 118 Q N -0.204 119.591 119.800 -0.009 0.000 2.359 118 Q HA 0.609 4.949 4.340 -0.000 0.000 0.275 118 Q C -1.062 174.916 176.000 -0.036 0.000 1.082 118 Q CA -1.201 54.592 55.803 -0.018 0.000 0.849 118 Q CB 2.761 31.496 28.738 -0.005 0.000 1.377 118 Q HN 0.546 nan 8.270 nan 0.000 0.452 119 L N -1.953 119.239 121.223 -0.051 0.000 2.365 119 L HA 0.653 4.993 4.340 -0.000 0.000 0.273 119 L C -0.522 176.314 176.870 -0.056 0.000 1.000 119 L CA -0.340 54.466 54.840 -0.057 0.000 0.819 119 L CB 1.802 43.819 42.059 -0.071 0.000 1.284 119 L HN 0.320 nan 8.230 nan 0.000 0.418 120 T N 2.894 117.411 114.554 -0.062 0.000 2.845 120 T HA 0.720 5.070 4.350 -0.000 0.000 0.288 120 T C -0.201 174.464 174.700 -0.058 0.000 0.980 120 T CA -0.315 61.740 62.100 -0.075 0.000 1.071 120 T CB 1.374 70.173 68.868 -0.115 0.000 0.941 120 T HN 0.540 nan 8.240 nan 0.000 0.487 121 V N 2.686 122.569 119.914 -0.053 0.000 2.735 121 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 121 V C -0.194 175.883 176.094 -0.029 0.000 1.061 121 V CA -0.912 61.371 62.300 -0.027 0.000 0.913 121 V CB 2.079 33.888 31.823 -0.025 0.000 1.005 121 V HN 0.810 nan 8.190 nan 0.000 0.428 122 E N 2.903 123.111 120.200 0.013 0.000 2.317 122 E HA 0.465 4.815 4.350 -0.000 0.000 0.270 122 E C -1.640 174.967 176.600 0.010 0.000 0.885 122 E CA -0.825 55.590 56.400 0.024 0.000 0.760 122 E CB 2.715 32.483 29.700 0.113 0.000 1.227 122 E HN 0.707 nan 8.360 nan 0.000 0.434 123 K N 2.394 122.758 120.400 -0.059 0.000 2.450 123 K HA 0.401 4.720 4.320 -0.000 0.000 0.257 123 K C -1.605 174.825 176.600 -0.284 0.000 0.953 123 K CA -0.331 55.873 56.287 -0.138 0.000 0.844 123 K CB 1.314 33.740 32.500 -0.124 0.000 1.103 123 K HN 0.390 nan 8.250 nan 0.000 0.429 124 T N 6.354 120.622 114.554 -0.476 0.000 3.135 124 T HA 0.200 4.550 4.350 -0.000 0.000 0.357 124 T C -2.278 172.044 174.700 -0.629 0.000 1.112 124 T CA -1.150 60.459 62.100 -0.819 0.000 1.290 124 T CB 1.522 69.407 68.868 -1.637 0.000 1.018 124 T HN 0.378 nan 8.240 nan 0.000 0.527 125 P HA -0.136 nan 4.420 nan 0.000 0.217 125 P C 1.491 178.758 177.300 -0.055 0.000 1.148 125 P CA 0.775 63.776 63.100 -0.164 0.000 0.834 125 P CB 0.184 31.817 31.700 -0.112 0.000 0.783 126 A N -1.964 120.818 122.820 -0.063 0.000 2.067 126 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 126 A C 1.970 179.712 177.584 0.264 0.000 1.158 126 A CA 0.933 53.043 52.037 0.122 0.000 0.661 126 A CB -1.695 17.454 19.000 0.248 0.000 0.801 126 A HN 0.230 nan 8.150 nan 0.000 0.452 127 Y N -2.013 118.386 120.300 0.165 0.000 2.114 127 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 127 Y C 2.273 178.477 175.900 0.507 0.000 1.165 127 Y CA 1.116 59.396 58.100 0.301 0.000 1.148 127 Y CB -0.413 38.245 38.460 0.331 0.000 0.972 127 Y HN 0.440 nan 8.280 nan 0.000 0.504 128 F N 1.621 121.787 119.950 0.359 0.000 2.087 128 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 128 F C 2.359 178.370 175.800 0.351 0.000 1.100 128 F CA 2.084 60.250 58.000 0.276 0.000 1.226 128 F CB -0.865 38.078 39.000 -0.096 0.000 0.983 128 F HN -0.043 nan 8.300 nan 0.000 0.479 129 T N -2.580 111.979 114.554 0.008 0.000 3.278 129 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 129 T C 0.543 175.244 174.700 0.003 0.000 1.039 129 T CA 0.274 62.178 62.100 -0.327 0.000 0.935 129 T CB -0.494 68.086 68.868 -0.480 0.000 1.034 129 T HN 0.164 nan 8.240 nan 0.000 0.575 130 S N 1.751 117.530 115.700 0.132 0.000 2.594 130 S HA 0.449 4.919 4.470 -0.000 0.000 0.322 130 S C -1.862 172.753 174.600 0.024 0.000 1.085 130 S CA -1.628 56.637 58.200 0.108 0.000 1.116 130 S CB 1.288 64.584 63.200 0.160 0.000 0.979 130 S HN -0.023 nan 8.310 nan 0.000 0.465 131 P HA -0.231 nan 4.420 nan 0.000 0.217 131 P C 1.171 178.375 177.300 -0.160 0.000 1.158 131 P CA 1.546 64.607 63.100 -0.065 0.000 0.887 131 P CB 0.062 31.749 31.700 -0.021 0.000 0.792 132 K N -0.788 119.523 120.400 -0.148 0.000 2.283 132 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 132 K C 1.714 178.104 176.600 -0.351 0.000 1.048 132 K CA 1.153 57.307 56.287 -0.222 0.000 0.948 132 K CB -1.064 31.328 32.500 -0.181 0.000 0.742 132 K HN 0.007 nan 8.250 nan 0.000 0.458 133 V N 2.219 121.926 119.914 -0.346 0.000 2.255 133 V HA -0.170 3.949 4.120 -0.000 0.000 0.247 133 V C -0.621 175.055 176.094 -0.696 0.000 1.051 133 V CA 1.765 63.785 62.300 -0.466 0.000 1.018 133 V CB -1.163 30.488 31.823 -0.288 0.000 0.641 133 V HN 0.261 nan 8.190 nan 0.000 0.445 134 P HA -0.256 nan 4.420 nan 0.000 0.214 134 P C 1.728 178.514 177.300 -0.857 0.000 1.172 134 P CA 2.066 64.585 63.100 -0.967 0.000 0.925 134 P CB -0.028 31.072 31.700 -0.999 0.000 0.793 135 E N -0.408 119.012 120.200 -1.298 0.000 2.097 135 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 135 E C 2.098 178.317 176.600 -0.635 0.000 1.000 135 E CA 1.370 56.863 56.400 -1.512 0.000 0.804 135 E CB -0.218 28.766 29.700 -1.193 0.000 0.740 135 E HN 0.061 nan 8.360 nan 0.000 0.454 136 R N 0.040 120.238 120.500 -0.502 0.000 2.083 136 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 136 R C 2.565 178.749 176.300 -0.194 0.000 1.137 136 R CA 1.765 57.703 56.100 -0.269 0.000 0.951 136 R CB -0.383 29.672 30.300 -0.408 0.000 0.851 136 R HN 0.324 nan 8.270 nan 0.000 0.434 137 I N -0.116 120.124 120.570 -0.550 0.000 2.226 137 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 137 I C 2.677 178.810 176.117 0.028 0.000 1.100 137 I CA 1.195 62.175 61.300 -0.533 0.000 1.374 137 I CB -0.559 37.109 38.000 -0.554 0.000 1.057 137 I HN 0.339 nan 8.210 nan 0.000 0.413 138 H N 0.793 119.825 119.070 -0.064 0.000 2.421 138 H HA -0.122 4.433 4.556 -0.000 0.000 0.298 138 H C 2.226 177.523 175.328 -0.052 0.000 1.087 138 H CA 1.685 57.652 56.048 -0.134 0.000 1.330 138 H CB 0.332 29.791 29.762 -0.505 0.000 1.388 138 H HN 0.213 nan 8.280 nan 0.000 0.526 139 S N 0.346 116.062 115.700 0.026 0.000 2.406 139 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 139 S C 2.247 176.893 174.600 0.077 0.000 1.020 139 S CA 0.962 59.197 58.200 0.058 0.000 0.965 139 S CB -0.124 63.141 63.200 0.109 0.000 0.798 139 S HN 0.489 nan 8.310 nan 0.000 0.488 140 M N 0.907 120.598 119.600 0.153 0.000 2.200 140 M HA 0.036 4.516 4.480 -0.000 0.000 0.265 140 M C -0.136 176.238 176.300 0.123 0.000 1.066 140 M CA 1.243 56.671 55.300 0.215 0.000 1.127 140 M CB 0.333 33.181 32.600 0.412 0.000 1.379 140 M HN 0.119 nan 8.290 nan 0.000 0.420 141 N N -0.324 118.417 118.700 0.069 0.000 2.976 141 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 141 N C -2.627 172.874 175.510 -0.015 0.000 1.258 141 N CA -0.856 52.207 53.050 0.022 0.000 0.864 141 N CB 1.276 39.809 38.487 0.076 0.000 1.551 141 N HN -0.016 nan 8.380 nan 0.000 0.607 142 P HA -0.018 nan 4.420 nan 0.000 0.234 142 P C 0.768 178.068 177.300 -0.000 0.000 1.167 142 P CA 0.953 63.870 63.100 -0.305 0.000 0.763 142 P CB 0.124 31.457 31.700 -0.612 0.000 0.835 143 T N -4.317 110.218 114.554 -0.032 0.000 3.054 143 T HA 0.191 4.541 4.350 -0.000 0.000 0.255 143 T C 0.847 175.442 174.700 -0.176 0.000 1.035 143 T CA -0.512 61.498 62.100 -0.149 0.000 0.941 143 T CB -0.521 68.294 68.868 -0.087 0.000 1.026 143 T HN -0.020 nan 8.240 nan 0.000 0.533 144 I N 2.356 122.920 120.570 -0.010 0.000 2.948 144 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 144 I C 0.029 176.121 176.117 -0.041 0.000 1.226 144 I CA -0.404 60.896 61.300 -0.001 0.000 1.413 144 I CB 0.538 38.580 38.000 0.069 0.000 1.352 144 I HN 0.145 nan 8.210 nan 0.000 0.597 145 R N 7.620 128.126 120.500 0.009 0.000 2.294 145 R HA 0.523 4.863 4.340 -0.000 0.000 0.319 145 R C -1.237 175.158 176.300 0.158 0.000 0.984 145 R CA -0.745 55.434 56.100 0.131 0.000 0.861 145 R CB 1.242 31.557 30.300 0.025 0.000 1.104 145 R HN 0.561 nan 8.270 nan 0.000 0.451 146 L N 4.079 125.393 121.223 0.151 0.000 2.331 146 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 146 L C -0.260 176.593 176.870 -0.029 0.000 1.022 146 L CA -0.877 53.957 54.840 -0.009 0.000 0.812 146 L CB 1.328 43.259 42.059 -0.213 0.000 1.257 146 L HN 0.353 nan 8.230 nan 0.000 0.435 147 L N 3.886 125.047 121.223 -0.103 0.000 2.313 147 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 147 L C -0.982 175.733 176.870 -0.259 0.000 1.013 147 L CA -0.565 54.175 54.840 -0.167 0.000 0.816 147 L CB 2.021 44.008 42.059 -0.119 0.000 1.236 147 L HN 0.375 nan 8.230 nan 0.000 0.419 148 L N 5.419 126.465 121.223 -0.295 0.000 2.372 148 L HA 0.569 4.909 4.340 -0.000 0.000 0.274 148 L C -0.950 175.719 176.870 -0.335 0.000 0.988 148 L CA -0.086 54.498 54.840 -0.427 0.000 0.833 148 L CB 1.678 43.402 42.059 -0.559 0.000 1.236 148 L HN 0.497 nan 8.230 nan 0.000 0.410 149 I N 6.038 126.403 120.570 -0.342 0.000 2.362 149 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 149 I C -1.416 174.499 176.117 -0.337 0.000 0.994 149 I CA -0.512 60.638 61.300 -0.250 0.000 1.158 149 I CB 0.794 38.694 38.000 -0.167 0.000 1.315 149 I HN 0.593 nan 8.210 nan 0.000 0.451 150 L N 7.644 128.683 121.223 -0.307 0.000 2.370 150 L HA 0.666 5.006 4.340 -0.000 0.000 0.266 150 L C -0.537 176.253 176.870 -0.133 0.000 1.002 150 L CA -0.846 53.748 54.840 -0.410 0.000 0.818 150 L CB 2.072 43.689 42.059 -0.736 0.000 1.325 150 L HN 0.614 nan 8.230 nan 0.000 0.418 151 R N -0.864 119.550 120.500 -0.143 0.000 2.905 151 R HA 0.464 4.804 4.340 -0.000 0.000 0.260 151 R C -1.150 174.881 176.300 -0.448 0.000 1.086 151 R CA -1.012 55.056 56.100 -0.053 0.000 0.978 151 R CB 1.138 31.449 30.300 0.018 0.000 1.215 151 R HN 0.490 nan 8.270 nan 0.000 0.480 152 D N 1.169 121.256 120.400 -0.522 0.000 2.772 152 D HA -0.047 4.592 4.640 -0.000 0.000 0.227 152 D C -1.504 174.370 176.300 -0.711 0.000 1.114 152 D CA -0.701 52.762 54.000 -0.895 0.000 0.832 152 D CB 0.928 41.604 40.800 -0.207 0.000 1.154 152 D HN 0.261 nan 8.370 nan 0.000 0.514 153 P HA -0.161 nan 4.420 nan 0.000 0.216 153 P C 1.073 177.970 177.300 -0.670 0.000 1.150 153 P CA 1.104 63.513 63.100 -1.152 0.000 0.843 153 P CB 0.200 30.762 31.700 -1.897 0.000 0.787 154 S N -0.851 114.693 115.700 -0.260 0.000 2.357 154 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 154 S C 1.785 176.408 174.600 0.038 0.000 1.031 154 S CA 0.989 59.229 58.200 0.066 0.000 0.982 154 S CB -0.779 62.568 63.200 0.243 0.000 0.853 154 S HN 0.197 nan 8.310 nan 0.000 0.458 155 E N 1.439 121.657 120.200 0.030 0.000 2.085 155 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 155 E C 2.148 178.776 176.600 0.046 0.000 0.994 155 E CA 0.780 57.210 56.400 0.051 0.000 0.801 155 E CB -0.356 29.384 29.700 0.068 0.000 0.743 155 E HN 0.362 nan 8.360 nan 0.000 0.453 156 R N 0.859 121.336 120.500 -0.037 0.000 2.083 156 R HA -0.132 4.207 4.340 -0.000 0.000 0.237 156 R C 2.354 178.672 176.300 0.030 0.000 1.137 156 R CA 1.409 57.497 56.100 -0.021 0.000 0.951 156 R CB -0.274 29.978 30.300 -0.081 0.000 0.851 156 R HN 0.046 nan 8.270 nan 0.000 0.434 157 V N 1.576 121.507 119.914 0.028 0.000 2.332 157 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 157 V C 2.413 178.621 176.094 0.189 0.000 1.055 157 V CA 1.730 64.100 62.300 0.115 0.000 1.038 157 V CB -0.400 31.534 31.823 0.186 0.000 0.651 157 V HN 0.322 nan 8.190 nan 0.000 0.450 158 L N -0.571 120.757 121.223 0.175 0.000 2.056 158 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 158 L C 2.625 179.665 176.870 0.283 0.000 1.078 158 L CA 1.582 56.563 54.840 0.236 0.000 0.749 158 L CB -0.698 41.470 42.059 0.183 0.000 0.901 158 L HN 0.240 nan 8.230 nan 0.000 0.433 159 S N -0.598 115.230 115.700 0.214 0.000 2.382 159 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 159 S C 1.708 176.383 174.600 0.126 0.000 1.027 159 S CA 1.322 59.622 58.200 0.168 0.000 0.991 159 S CB -0.267 63.006 63.200 0.121 0.000 0.823 159 S HN 0.454 nan 8.310 nan 0.000 0.469 160 D N 0.178 120.655 120.400 0.127 0.000 2.104 160 D HA -0.159 4.480 4.640 -0.000 0.000 0.194 160 D C 1.774 178.159 176.300 0.141 0.000 0.994 160 D CA 1.202 55.262 54.000 0.099 0.000 0.830 160 D CB -0.293 40.553 40.800 0.075 0.000 0.959 160 D HN 0.492 nan 8.370 nan 0.000 0.452 161 Y N 1.313 121.707 120.300 0.156 0.000 2.097 161 Y HA -0.223 4.326 4.550 -0.000 0.000 0.282 161 Y C 2.422 178.422 175.900 0.167 0.000 1.152 161 Y CA 2.598 60.839 58.100 0.236 0.000 1.136 161 Y CB -0.768 37.864 38.460 0.287 0.000 0.975 161 Y HN -0.079 nan 8.280 nan 0.000 0.498 162 T N 0.456 115.061 114.554 0.085 0.000 2.737 162 T HA -0.307 4.043 4.350 -0.000 0.000 0.269 162 T C 1.660 176.311 174.700 -0.082 0.000 1.040 162 T CA 1.712 63.802 62.100 -0.017 0.000 1.142 162 T CB -0.379 68.561 68.868 0.120 0.000 0.861 162 T HN 0.414 nan 8.240 nan 0.000 0.456 163 Q N 1.027 120.799 119.800 -0.046 0.000 2.002 163 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 163 Q C 2.227 178.190 176.000 -0.061 0.000 0.988 163 Q CA 1.770 57.555 55.803 -0.030 0.000 0.843 163 Q CB -0.784 27.947 28.738 -0.012 0.000 0.908 163 Q HN 0.377 nan 8.270 nan 0.000 0.420 164 V N 0.777 120.581 119.914 -0.184 0.000 2.490 164 V HA -0.204 3.915 4.120 -0.000 0.000 0.250 164 V C 2.272 177.999 176.094 -0.612 0.000 1.061 164 V CA 1.485 63.566 62.300 -0.364 0.000 1.064 164 V CB -0.789 30.744 31.823 -0.483 0.000 0.670 164 V HN 0.442 nan 8.190 nan 0.000 0.461 165 L N -0.270 120.582 121.223 -0.619 0.000 1.976 165 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 165 L C 2.326 179.110 176.870 -0.144 0.000 1.071 165 L CA 2.224 56.791 54.840 -0.455 0.000 0.746 165 L CB -1.027 40.788 42.059 -0.408 0.000 0.890 165 L HN 0.408 nan 8.230 nan 0.000 0.432 166 Y N 0.918 121.117 120.300 -0.169 0.000 2.069 166 Y HA -0.364 4.186 4.550 -0.000 0.000 0.278 166 Y C 2.517 178.391 175.900 -0.045 0.000 1.175 166 Y CA 2.362 60.417 58.100 -0.074 0.000 1.134 166 Y CB -0.560 37.863 38.460 -0.061 0.000 0.965 166 Y HN 0.402 nan 8.280 nan 0.000 0.498 167 N N -0.360 118.366 118.700 0.044 0.000 2.037 167 N HA -0.242 4.498 4.740 -0.000 0.000 0.196 167 N C 1.635 177.107 175.510 -0.063 0.000 1.034 167 N CA 2.079 55.120 53.050 -0.015 0.000 0.861 167 N CB -0.967 37.554 38.487 0.056 0.000 1.039 167 N HN 0.508 nan 8.380 nan 0.000 0.427 168 H N 0.229 119.175 119.070 -0.207 0.000 2.353 168 H HA -0.015 4.541 4.556 -0.000 0.000 0.298 168 H C 1.913 177.162 175.328 -0.132 0.000 1.103 168 H CA 1.008 56.960 56.048 -0.160 0.000 1.293 168 H CB -0.430 29.232 29.762 -0.167 0.000 1.372 168 H HN 0.103 nan 8.280 nan 0.000 0.501 169 L N 0.109 121.307 121.223 -0.040 0.000 2.291 169 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 169 L C 1.663 178.428 176.870 -0.175 0.000 1.120 169 L CA 1.006 55.790 54.840 -0.092 0.000 0.799 169 L CB -0.139 41.864 42.059 -0.094 0.000 0.925 169 L HN 0.202 nan 8.230 nan 0.000 0.446 170 Q N 0.127 119.766 119.800 -0.268 0.000 2.373 170 Q HA 0.045 4.384 4.340 -0.000 0.000 0.206 170 Q C 0.705 176.616 176.000 -0.148 0.000 0.942 170 Q CA 0.519 56.169 55.803 -0.255 0.000 0.953 170 Q CB 0.208 28.749 28.738 -0.328 0.000 1.022 170 Q HN 0.456 nan 8.270 nan 0.000 0.502 171 K N -2.243 118.083 120.400 -0.123 0.000 2.609 171 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 171 K C 0.417 176.971 176.600 -0.076 0.000 1.144 171 K CA 0.447 56.674 56.287 -0.100 0.000 1.084 171 K CB 0.422 32.845 32.500 -0.128 0.000 0.877 171 K HN 0.259 nan 8.250 nan 0.000 0.540 172 H N -1.579 117.455 119.070 -0.060 0.000 3.612 172 H HA -0.257 4.298 4.556 -0.000 0.000 0.212 172 H C 0.413 175.733 175.328 -0.014 0.000 1.041 172 H CA 1.915 57.944 56.048 -0.032 0.000 1.205 172 H CB -2.243 27.502 29.762 -0.029 0.000 1.159 172 H HN 0.407 nan 8.280 nan 0.000 0.323 173 K N 2.139 122.521 120.400 -0.030 0.000 2.270 173 K HA 0.619 4.939 4.320 -0.000 0.000 0.276 173 K C -1.867 174.798 176.600 0.108 0.000 1.023 173 K CA -1.001 55.285 56.287 -0.002 0.000 0.955 173 K CB 0.211 32.636 32.500 -0.125 0.000 0.975 173 K HN 0.787 nan 8.250 nan 0.000 0.471 174 P HA 0.444 nan 4.420 nan 0.000 0.284 174 P C -1.506 176.001 177.300 0.345 0.000 1.258 174 P CA -0.373 62.844 63.100 0.194 0.000 0.824 174 P CB 0.693 32.464 31.700 0.118 0.000 1.038 175 Y N 1.285 121.635 120.300 0.085 0.000 2.441 175 Y HA 0.408 4.958 4.550 -0.000 0.000 0.334 175 Y C -2.443 173.484 175.900 0.045 0.000 1.061 175 Y CA -2.039 56.066 58.100 0.008 0.000 1.032 175 Y CB 1.196 39.530 38.460 -0.211 0.000 1.266 175 Y HN 0.319 nan 8.280 nan 0.000 0.441 176 P HA 0.346 nan 4.420 nan 0.000 0.274 176 P C -2.826 174.451 177.300 -0.038 0.000 1.260 176 P CA -1.302 61.708 63.100 -0.151 0.000 0.793 176 P CB 0.111 31.669 31.700 -0.236 0.000 1.048 177 P HA 0.186 nan 4.420 nan 0.000 0.275 177 P C 1.033 178.151 177.300 -0.302 0.000 1.228 177 P CA -0.201 62.871 63.100 -0.046 0.000 0.786 177 P CB 0.430 32.091 31.700 -0.064 0.000 0.927 178 I N 1.804 121.930 120.570 -0.740 0.000 2.236 178 I HA -0.324 3.846 4.170 -0.000 0.000 0.249 178 I C 1.994 177.815 176.117 -0.493 0.000 1.102 178 I CA 1.788 62.526 61.300 -0.937 0.000 1.365 178 I CB -0.025 37.266 38.000 -1.181 0.000 1.051 178 I HN 0.516 nan 8.210 nan 0.000 0.420 179 E N 0.712 120.707 120.200 -0.341 0.000 2.160 179 E HA -0.306 4.044 4.350 -0.000 0.000 0.195 179 E C 1.550 178.003 176.600 -0.246 0.000 0.991 179 E CA 1.964 58.215 56.400 -0.248 0.000 0.810 179 E CB -0.039 29.558 29.700 -0.173 0.000 0.742 179 E HN 0.530 nan 8.360 nan 0.000 0.466 180 D N 0.098 120.346 120.400 -0.252 0.000 2.178 180 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 180 D C 1.878 178.003 176.300 -0.291 0.000 0.974 180 D CA 0.897 54.760 54.000 -0.229 0.000 0.841 180 D CB -0.032 40.645 40.800 -0.205 0.000 0.953 180 D HN 0.312 nan 8.370 nan 0.000 0.478 181 L N -0.358 120.608 121.223 -0.428 0.000 2.162 181 L HA 0.039 4.378 4.340 -0.000 0.000 0.205 181 L C 2.309 178.821 176.870 -0.597 0.000 1.086 181 L CA 0.412 54.881 54.840 -0.620 0.000 0.778 181 L CB -0.222 41.206 42.059 -1.051 0.000 0.928 181 L HN 0.005 nan 8.230 nan 0.000 0.446 182 L N -0.896 120.038 121.223 -0.482 0.000 2.109 182 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 182 L C 0.905 177.649 176.870 -0.210 0.000 1.086 182 L CA 0.538 55.205 54.840 -0.289 0.000 0.760 182 L CB -0.089 41.840 42.059 -0.215 0.000 0.910 182 L HN 0.229 nan 8.230 nan 0.000 0.437 183 M N 0.181 119.663 119.600 -0.197 0.000 2.318 183 M HA 0.353 4.833 4.480 -0.000 0.000 0.347 183 M C -0.486 175.737 176.300 -0.130 0.000 1.175 183 M CA -0.099 55.112 55.300 -0.149 0.000 1.075 183 M CB 1.214 33.736 32.600 -0.130 0.000 1.614 183 M HN -0.086 nan 8.290 nan 0.000 0.456 184 R N 2.121 122.559 120.500 -0.104 0.000 2.549 184 R HA 0.276 4.616 4.340 -0.000 0.000 0.291 184 R C -1.321 174.940 176.300 -0.066 0.000 1.164 184 R CA -0.001 56.049 56.100 -0.082 0.000 0.973 184 R CB 0.267 30.522 30.300 -0.075 0.000 1.210 184 R HN 0.772 nan 8.270 nan 0.000 0.422 185 D N 3.961 124.327 120.400 -0.057 0.000 2.708 185 D HA -0.189 4.451 4.640 -0.000 0.000 0.236 185 D C 0.653 176.926 176.300 -0.046 0.000 1.146 185 D CA 2.144 56.117 54.000 -0.046 0.000 0.662 185 D CB -1.049 39.729 40.800 -0.037 0.000 1.059 185 D HN 1.153 nan 8.370 nan 0.000 0.428 186 G N -0.217 108.551 108.800 -0.053 0.000 2.179 186 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 186 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 186 G C 0.367 175.233 174.900 -0.057 0.000 0.977 186 G CA 0.811 45.880 45.100 -0.051 0.000 0.641 186 G HN 0.807 nan 8.290 nan 0.000 0.533 187 R N -0.960 119.500 120.500 -0.068 0.000 2.869 187 R HA 0.802 5.141 4.340 -0.000 0.000 0.263 187 R C -0.163 176.067 176.300 -0.117 0.000 1.066 187 R CA -1.275 54.778 56.100 -0.079 0.000 0.960 187 R CB 0.937 31.202 30.300 -0.059 0.000 1.221 187 R HN 0.125 nan 8.270 nan 0.000 0.474 188 L N 1.504 122.628 121.223 -0.165 0.000 2.456 188 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 188 L C 0.203 176.958 176.870 -0.193 0.000 1.189 188 L CA -0.387 54.308 54.840 -0.242 0.000 0.846 188 L CB 0.213 41.992 42.059 -0.466 0.000 1.111 188 L HN 0.618 nan 8.230 nan 0.000 0.475 189 N N 3.235 121.842 118.700 -0.155 0.000 2.448 189 N HA 0.117 4.856 4.740 -0.000 0.000 0.250 189 N C 0.587 176.068 175.510 -0.048 0.000 1.136 189 N CA -0.033 52.965 53.050 -0.085 0.000 0.953 189 N CB 0.507 38.950 38.487 -0.074 0.000 1.251 189 N HN 0.533 nan 8.380 nan 0.000 0.502 190 L N 1.300 122.491 121.223 -0.052 0.000 2.633 190 L HA 0.010 4.349 4.340 -0.000 0.000 0.235 190 L C 0.573 177.466 176.870 0.039 0.000 1.163 190 L CA 0.506 55.336 54.840 -0.016 0.000 0.859 190 L CB -0.103 41.959 42.059 0.004 0.000 0.973 190 L HN 0.462 nan 8.230 nan 0.000 0.451 191 D N -1.253 119.180 120.400 0.056 0.000 2.349 191 D HA -0.037 4.603 4.640 -0.000 0.000 0.214 191 D C 0.141 176.532 176.300 0.151 0.000 1.063 191 D CA 0.130 54.179 54.000 0.081 0.000 0.847 191 D CB 0.409 41.244 40.800 0.058 0.000 0.933 191 D HN 0.144 nan 8.370 nan 0.000 0.513 192 Y N 2.438 122.739 120.300 0.002 0.000 2.585 192 Y HA 0.211 4.761 4.550 -0.000 0.000 0.354 192 Y C 1.534 177.471 175.900 0.062 0.000 1.024 192 Y CA -0.746 57.371 58.100 0.027 0.000 1.321 192 Y CB -0.012 38.447 38.460 -0.003 0.000 1.151 192 Y HN -0.113 nan 8.280 nan 0.000 0.525 193 K N 4.406 124.761 120.400 -0.074 0.000 2.107 193 K HA -0.266 4.054 4.320 -0.000 0.000 0.211 193 K C 2.198 178.669 176.600 -0.215 0.000 1.049 193 K CA 2.020 58.247 56.287 -0.099 0.000 0.927 193 K CB -1.421 31.058 32.500 -0.034 0.000 0.714 193 K HN 0.868 nan 8.250 nan 0.000 0.452 194 A N 0.776 123.250 122.820 -0.576 0.000 1.927 194 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 194 A C 2.503 180.000 177.584 -0.145 0.000 1.185 194 A CA 1.758 53.534 52.037 -0.435 0.000 0.639 194 A CB -0.419 18.143 19.000 -0.729 0.000 0.820 194 A HN 0.518 nan 8.150 nan 0.000 0.451 195 L N -0.296 120.869 121.223 -0.097 0.000 2.046 195 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 195 L C 2.662 179.684 176.870 0.254 0.000 1.077 195 L CA 1.606 56.553 54.840 0.178 0.000 0.747 195 L CB -0.638 41.474 42.059 0.088 0.000 0.896 195 L HN 0.622 nan 8.230 nan 0.000 0.432 196 N N 0.851 119.645 118.700 0.156 0.000 2.166 196 N HA -0.205 4.534 4.740 -0.000 0.000 0.186 196 N C 1.828 177.508 175.510 0.285 0.000 1.019 196 N CA 1.143 54.320 53.050 0.212 0.000 0.856 196 N CB 0.063 38.650 38.487 0.166 0.000 0.993 196 N HN 0.322 nan 8.380 nan 0.000 0.426 197 R N -0.100 120.506 120.500 0.176 0.000 2.328 197 R HA 0.068 4.408 4.340 -0.000 0.000 0.207 197 R C 1.344 177.747 176.300 0.172 0.000 1.056 197 R CA 0.472 56.653 56.100 0.134 0.000 1.016 197 R CB 0.072 30.400 30.300 0.047 0.000 0.872 197 R HN 0.150 nan 8.270 nan 0.000 0.471 198 S N 0.396 116.141 115.700 0.075 0.000 2.535 198 S HA 0.195 4.665 4.470 -0.000 0.000 0.214 198 S C 0.662 174.953 174.600 -0.515 0.000 0.980 198 S CA -0.128 57.852 58.200 -0.367 0.000 0.907 198 S CB 0.388 63.202 63.200 -0.644 0.000 0.790 198 S HN 0.180 nan 8.310 nan 0.000 0.510 199 L N 2.752 124.006 121.223 0.052 0.000 2.437 199 L HA 0.197 4.537 4.340 -0.000 0.000 0.243 199 L C 0.740 177.719 176.870 0.181 0.000 1.346 199 L CA -0.173 54.715 54.840 0.079 0.000 1.233 199 L CB -0.744 41.392 42.059 0.128 0.000 1.436 199 L HN 0.423 nan 8.230 nan 0.000 0.416 200 Y N -0.487 119.818 120.300 0.009 0.000 2.139 200 Y HA -0.399 4.151 4.550 -0.000 0.000 0.282 200 Y C 2.756 178.759 175.900 0.171 0.000 1.179 200 Y CA 1.169 59.257 58.100 -0.020 0.000 1.161 200 Y CB -0.284 37.754 38.460 -0.703 0.000 0.970 200 Y HN 0.620 nan 8.280 nan 0.000 0.511 201 H N 0.538 119.790 119.070 0.303 0.000 2.321 201 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 201 H C 2.247 177.704 175.328 0.214 0.000 1.087 201 H CA 1.420 57.703 56.048 0.391 0.000 1.319 201 H CB -0.074 29.853 29.762 0.275 0.000 1.379 201 H HN 0.372 nan 8.280 nan 0.000 0.501 202 A N 1.245 124.123 122.820 0.096 0.000 1.908 202 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 202 A C 2.202 179.654 177.584 -0.221 0.000 1.181 202 A CA 1.723 53.697 52.037 -0.105 0.000 0.627 202 A CB -0.800 18.082 19.000 -0.196 0.000 0.818 202 A HN 0.586 nan 8.150 nan 0.000 0.445 203 H N -2.149 116.907 119.070 -0.022 0.000 2.436 203 H HA -0.008 4.548 4.556 -0.000 0.000 0.294 203 H C 1.997 177.345 175.328 0.034 0.000 1.048 203 H CA 1.731 57.671 56.048 -0.179 0.000 1.353 203 H CB -0.282 29.054 29.762 -0.710 0.000 1.414 203 H HN 0.518 nan 8.280 nan 0.000 0.536 204 M N 0.935 120.722 119.600 0.312 0.000 2.159 204 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 204 M C 2.077 178.577 176.300 0.333 0.000 1.063 204 M CA 1.118 56.712 55.300 0.489 0.000 1.110 204 M CB -0.541 32.385 32.600 0.545 0.000 1.374 204 M HN 0.104 nan 8.290 nan 0.000 0.411 205 L N -0.083 121.200 121.223 0.101 0.000 2.081 205 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 205 L C 1.979 178.915 176.870 0.109 0.000 1.080 205 L CA 1.084 55.951 54.840 0.045 0.000 0.754 205 L CB -1.130 40.889 42.059 -0.068 0.000 0.893 205 L HN 0.371 nan 8.230 nan 0.000 0.433 206 N N -0.844 117.930 118.700 0.124 0.000 2.289 206 N HA -0.184 4.556 4.740 -0.000 0.000 0.184 206 N C 1.545 177.093 175.510 0.063 0.000 1.016 206 N CA 1.326 54.406 53.050 0.050 0.000 0.872 206 N CB -0.214 38.247 38.487 -0.044 0.000 0.973 206 N HN 0.428 nan 8.380 nan 0.000 0.433 207 W N 0.990 122.440 121.300 0.250 0.000 2.539 207 W HA 0.263 4.922 4.660 -0.000 0.000 0.281 207 W C 1.946 178.700 176.519 0.391 0.000 1.220 207 W CA -0.147 57.427 57.345 0.381 0.000 1.332 207 W CB -0.553 29.130 29.460 0.373 0.000 1.095 207 W HN -0.064 nan 8.180 nan 0.000 0.571 208 L N 0.699 122.190 121.223 0.447 0.000 2.362 208 L HA -0.072 4.268 4.340 -0.000 0.000 0.219 208 L C 2.461 179.407 176.870 0.126 0.000 1.134 208 L CA 0.955 55.969 54.840 0.291 0.000 0.807 208 L CB -0.624 41.554 42.059 0.199 0.000 0.927 208 L HN 0.023 nan 8.230 nan 0.000 0.447 209 R N -0.175 120.353 120.500 0.047 0.000 2.235 209 R HA -0.110 4.230 4.340 -0.000 0.000 0.213 209 R C 1.298 177.243 176.300 -0.591 0.000 1.059 209 R CA 1.374 57.324 56.100 -0.250 0.000 0.997 209 R CB 0.107 30.232 30.300 -0.292 0.000 0.884 209 R HN 0.229 nan 8.270 nan 0.000 0.462 210 F N -1.837 117.998 119.950 -0.192 0.000 2.834 210 F HA 0.369 4.895 4.527 -0.000 0.000 0.332 210 F C -0.278 175.178 175.800 -0.574 0.000 1.056 210 F CA -0.538 57.131 58.000 -0.551 0.000 1.178 210 F CB 0.715 39.240 39.000 -0.793 0.000 1.037 210 F HN -0.200 nan 8.300 nan 0.000 0.580 211 F N 0.298 120.422 119.950 0.290 0.000 2.577 211 F HA 0.571 5.098 4.527 -0.000 0.000 0.318 211 F C -2.525 173.434 175.800 0.266 0.000 1.065 211 F CA -3.018 55.175 58.000 0.321 0.000 0.929 211 F CB 0.933 40.164 39.000 0.385 0.000 1.237 211 F HN -0.358 nan 8.300 nan 0.000 0.468 212 P HA 0.140 nan 4.420 nan 0.000 0.279 212 P C 0.585 178.062 177.300 0.295 0.000 1.239 212 P CA -0.371 62.925 63.100 0.326 0.000 0.789 212 P CB 0.953 32.849 31.700 0.327 0.000 0.933 213 L N 3.733 125.066 121.223 0.184 0.000 2.081 213 L HA -0.093 4.246 4.340 -0.000 0.000 0.212 213 L C 2.042 178.980 176.870 0.113 0.000 1.080 213 L CA 2.442 57.365 54.840 0.138 0.000 0.754 213 L CB -1.611 40.491 42.059 0.072 0.000 0.893 213 L HN 0.543 nan 8.230 nan 0.000 0.433 214 G N -2.509 106.333 108.800 0.070 0.000 2.535 214 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 214 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 214 G C 1.090 176.057 174.900 0.111 0.000 1.122 214 G CA 0.846 45.963 45.100 0.029 0.000 0.769 214 G HN 0.654 nan 8.290 nan 0.000 0.549 215 H N -1.013 118.218 119.070 0.268 0.000 2.551 215 H HA 0.379 4.935 4.556 -0.000 0.000 0.271 215 H C 0.209 175.740 175.328 0.339 0.000 0.984 215 H CA -0.320 55.929 56.048 0.335 0.000 1.164 215 H CB 0.603 30.536 29.762 0.285 0.000 1.437 215 H HN 0.213 nan 8.280 nan 0.000 0.550 216 I N 1.453 122.193 120.570 0.282 0.000 2.460 216 I HA 0.059 4.229 4.170 -0.000 0.000 0.277 216 I C -0.483 175.558 176.117 -0.128 0.000 1.057 216 I CA -0.537 60.803 61.300 0.067 0.000 1.179 216 I CB 0.657 38.686 38.000 0.048 0.000 1.329 216 I HN 0.261 nan 8.210 nan 0.000 0.478 217 H N 6.755 125.490 119.070 -0.559 0.000 2.819 217 H HA 0.372 4.928 4.556 -0.000 0.000 0.303 217 H C -0.411 174.661 175.328 -0.427 0.000 1.058 217 H CA -0.068 55.516 56.048 -0.774 0.000 1.471 217 H CB 0.694 29.445 29.762 -1.685 0.000 1.480 217 H HN 0.461 nan 8.280 nan 0.000 0.517 218 I N 6.875 127.221 120.570 -0.373 0.000 2.304 218 I HA 0.098 4.267 4.170 -0.000 0.000 0.291 218 I C -0.388 175.724 176.117 -0.009 0.000 1.018 218 I CA -0.733 60.491 61.300 -0.126 0.000 1.260 218 I CB 1.193 39.202 38.000 0.015 0.000 1.390 218 I HN 0.363 nan 8.210 nan 0.000 0.475 219 V N 5.607 125.562 119.914 0.067 0.000 2.465 219 V HA 0.071 4.191 4.120 -0.000 0.000 0.279 219 V C 0.397 176.543 176.094 0.088 0.000 1.045 219 V CA -0.455 61.904 62.300 0.098 0.000 0.938 219 V CB 1.496 33.325 31.823 0.010 0.000 0.986 219 V HN 0.641 nan 8.190 nan 0.000 0.467 220 D N 4.127 124.622 120.400 0.157 0.000 2.344 220 D HA 0.114 4.754 4.640 -0.000 0.000 0.253 220 D C 1.255 177.637 176.300 0.136 0.000 1.255 220 D CA 0.573 54.709 54.000 0.227 0.000 0.894 220 D CB 1.630 42.581 40.800 0.252 0.000 1.067 220 D HN 0.655 nan 8.370 nan 0.000 0.492 221 G N 3.905 112.773 108.800 0.112 0.000 2.440 221 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 221 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 221 G C 1.166 176.141 174.900 0.125 0.000 1.154 221 G CA 0.396 45.542 45.100 0.077 0.000 0.767 221 G HN 0.472 nan 8.290 nan 0.000 0.552 222 D N 0.480 120.992 120.400 0.188 0.000 2.117 222 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 222 D C 2.659 179.047 176.300 0.147 0.000 0.987 222 D CA 0.621 54.733 54.000 0.188 0.000 0.829 222 D CB -0.232 40.711 40.800 0.239 0.000 0.961 222 D HN 0.271 nan 8.370 nan 0.000 0.460 223 R N -0.005 120.571 120.500 0.128 0.000 2.092 223 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 223 R C 2.328 178.653 176.300 0.040 0.000 1.119 223 R CA 0.264 56.407 56.100 0.072 0.000 0.970 223 R CB -0.401 29.928 30.300 0.048 0.000 0.864 223 R HN 0.121 nan 8.270 nan 0.000 0.440 224 L N 1.272 122.520 121.223 0.041 0.000 2.079 224 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 224 L C 1.987 178.891 176.870 0.057 0.000 1.081 224 L CA 1.667 56.507 54.840 -0.000 0.000 0.752 224 L CB -0.175 41.889 42.059 0.008 0.000 0.896 224 L HN 0.128 nan 8.230 nan 0.000 0.433 225 I N -1.042 119.617 120.570 0.148 0.000 2.252 225 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 225 I C 2.676 178.967 176.117 0.289 0.000 1.102 225 I CA 1.394 62.856 61.300 0.269 0.000 1.385 225 I CB -0.297 37.878 38.000 0.291 0.000 1.064 225 I HN 0.276 nan 8.210 nan 0.000 0.414 226 R N 0.383 120.996 120.500 0.187 0.000 2.127 226 R HA -0.072 4.268 4.340 -0.000 0.000 0.217 226 R C -0.210 176.201 176.300 0.184 0.000 1.074 226 R CA 1.230 57.440 56.100 0.183 0.000 0.991 226 R CB 0.396 30.756 30.300 0.100 0.000 0.895 226 R HN 0.137 nan 8.270 nan 0.000 0.450 227 D N -1.380 119.022 120.400 0.003 0.000 2.634 227 D HA 0.175 4.815 4.640 -0.000 0.000 0.236 227 D C -2.248 173.871 176.300 -0.302 0.000 1.323 227 D CA -1.471 52.418 54.000 -0.185 0.000 0.884 227 D CB 1.580 42.343 40.800 -0.060 0.000 1.496 227 D HN -0.142 nan 8.370 nan 0.000 0.525 228 P HA -0.161 nan 4.420 nan 0.000 0.213 228 P C 1.529 178.455 177.300 -0.624 0.000 1.176 228 P CA 0.671 63.396 63.100 -0.626 0.000 0.919 228 P CB 0.018 31.117 31.700 -1.001 0.000 0.791 229 F N 1.062 120.434 119.950 -0.964 0.000 2.048 229 F HA -0.224 4.303 4.527 -0.000 0.000 0.296 229 F C -0.886 174.792 175.800 -0.204 0.000 1.109 229 F CA 2.316 60.022 58.000 -0.491 0.000 1.214 229 F CB -2.079 36.802 39.000 -0.199 0.000 0.963 229 F HN 0.037 nan 8.300 nan 0.000 0.491 230 P HA -0.175 nan 4.420 nan 0.000 0.216 230 P C 1.607 178.743 177.300 -0.274 0.000 1.153 230 P CA 2.121 65.028 63.100 -0.321 0.000 0.858 230 P CB -0.101 31.514 31.700 -0.142 0.000 0.789 231 E N -0.862 119.212 120.200 -0.210 0.000 2.107 231 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 231 E C 2.009 178.518 176.600 -0.150 0.000 0.982 231 E CA 0.883 57.203 56.400 -0.133 0.000 0.809 231 E CB -0.652 28.993 29.700 -0.092 0.000 0.756 231 E HN 0.226 nan 8.360 nan 0.000 0.459 232 I N 1.398 121.856 120.570 -0.187 0.000 2.394 232 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 232 I C 2.297 178.334 176.117 -0.132 0.000 1.136 232 I CA 1.108 62.347 61.300 -0.102 0.000 1.425 232 I CB -0.946 37.080 38.000 0.043 0.000 1.079 232 I HN 0.150 nan 8.210 nan 0.000 0.425 233 Q N 0.678 120.307 119.800 -0.285 0.000 2.050 233 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 233 Q C 2.215 178.137 176.000 -0.130 0.000 0.980 233 Q CA 1.440 57.080 55.803 -0.270 0.000 0.840 233 Q CB -0.069 28.384 28.738 -0.476 0.000 0.898 233 Q HN 0.454 nan 8.270 nan 0.000 0.424 234 K N -0.055 120.278 120.400 -0.111 0.000 2.152 234 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 234 K C 2.040 178.611 176.600 -0.049 0.000 1.048 234 K CA 1.269 57.552 56.287 -0.006 0.000 0.933 234 K CB -0.060 32.489 32.500 0.083 0.000 0.721 234 K HN 0.049 nan 8.250 nan 0.000 0.447 235 V N 1.531 121.333 119.914 -0.186 0.000 2.307 235 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 235 V C 2.027 178.098 176.094 -0.037 0.000 1.045 235 V CA 1.670 63.813 62.300 -0.262 0.000 1.024 235 V CB -0.398 31.287 31.823 -0.230 0.000 0.651 235 V HN 0.321 nan 8.190 nan 0.000 0.449 236 E N -0.009 120.182 120.200 -0.014 0.000 2.049 236 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 236 E C 2.442 179.060 176.600 0.031 0.000 1.007 236 E CA 1.845 58.260 56.400 0.026 0.000 0.809 236 E CB -0.256 29.487 29.700 0.072 0.000 0.749 236 E HN 0.409 nan 8.360 nan 0.000 0.450 237 R N 0.017 120.541 120.500 0.041 0.000 2.103 237 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 237 R C 2.283 178.636 176.300 0.088 0.000 1.142 237 R CA 1.636 57.769 56.100 0.055 0.000 0.960 237 R CB -0.371 29.963 30.300 0.057 0.000 0.858 237 R HN 0.183 nan 8.270 nan 0.000 0.439 238 F N 0.920 120.854 119.950 -0.026 0.000 2.102 238 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 238 F C 1.535 177.329 175.800 -0.010 0.000 1.105 238 F CA 1.456 59.461 58.000 0.008 0.000 1.239 238 F CB -0.116 38.887 39.000 0.005 0.000 0.991 238 F HN -0.009 nan 8.300 nan 0.000 0.474 239 L N 0.385 121.563 121.223 -0.075 0.000 2.599 239 L HA 0.007 4.347 4.340 -0.000 0.000 0.230 239 L C 0.603 177.379 176.870 -0.157 0.000 1.141 239 L CA 0.446 55.174 54.840 -0.186 0.000 0.877 239 L CB -0.712 41.316 42.059 -0.053 0.000 1.009 239 L HN 0.125 nan 8.230 nan 0.000 0.447 240 K N 0.655 120.990 120.400 -0.108 0.000 3.162 240 K HA -0.157 4.163 4.320 -0.000 0.000 0.268 240 K C -0.477 176.089 176.600 -0.057 0.000 1.062 240 K CA 0.325 56.569 56.287 -0.071 0.000 0.769 240 K CB -1.736 30.712 32.500 -0.086 0.000 1.274 240 K HN 0.285 nan 8.250 nan 0.000 0.478 241 L N 0.393 121.585 121.223 -0.052 0.000 2.358 241 L HA 0.378 4.718 4.340 -0.000 0.000 0.268 241 L C 1.144 178.069 176.870 0.091 0.000 1.032 241 L CA -0.930 53.875 54.840 -0.058 0.000 0.805 241 L CB 1.535 43.433 42.059 -0.267 0.000 1.253 241 L HN 0.229 nan 8.230 nan 0.000 0.452 242 S N 0.884 116.714 115.700 0.216 0.000 2.548 242 S HA 0.258 4.728 4.470 -0.000 0.000 0.277 242 S C -2.250 172.485 174.600 0.226 0.000 1.315 242 S CA -1.250 57.065 58.200 0.191 0.000 1.050 242 S CB 0.655 63.945 63.200 0.150 0.000 0.918 242 S HN 0.434 nan 8.310 nan 0.000 0.497 243 P HA 0.075 nan 4.420 nan 0.000 0.252 243 P C -0.139 177.193 177.300 0.052 0.000 1.635 243 P CA 0.102 63.264 63.100 0.104 0.000 1.206 243 P CB 0.166 31.917 31.700 0.086 0.000 1.911 244 Q N 0.910 120.681 119.800 -0.048 0.000 2.356 244 Q HA 0.235 4.574 4.340 -0.000 0.000 0.205 244 Q C 0.886 176.822 176.000 -0.106 0.000 0.901 244 Q CA 0.066 55.751 55.803 -0.197 0.000 0.938 244 Q CB 0.522 28.889 28.738 -0.618 0.000 1.081 244 Q HN 0.524 nan 8.270 nan 0.000 0.517 245 I N 1.968 122.562 120.570 0.040 0.000 2.385 245 I HA 0.168 4.338 4.170 -0.000 0.000 0.294 245 I C 0.037 176.339 176.117 0.307 0.000 0.988 245 I CA -0.427 60.959 61.300 0.143 0.000 1.265 245 I CB 0.997 39.146 38.000 0.249 0.000 1.388 245 I HN -0.124 nan 8.210 nan 0.000 0.480 246 N N 3.755 122.524 118.700 0.115 0.000 2.335 246 N HA 0.352 5.092 4.740 -0.000 0.000 0.304 246 N C 0.630 175.899 175.510 -0.401 0.000 1.135 246 N CA -0.502 52.492 53.050 -0.093 0.000 0.817 246 N CB 2.011 40.430 38.487 -0.113 0.000 1.294 246 N HN 0.670 nan 8.380 nan 0.000 0.497 247 A N 0.963 123.135 122.820 -1.080 0.000 1.986 247 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 247 A C 1.927 179.413 177.584 -0.164 0.000 1.171 247 A CA 2.259 53.808 52.037 -0.814 0.000 0.640 247 A CB -0.770 17.775 19.000 -0.759 0.000 0.811 247 A HN 0.731 nan 8.150 nan 0.000 0.451 248 S N -0.119 115.476 115.700 -0.176 0.000 2.500 248 S HA -0.153 4.317 4.470 -0.000 0.000 0.239 248 S C 1.211 175.767 174.600 -0.072 0.000 0.989 248 S CA 1.320 59.477 58.200 -0.070 0.000 0.951 248 S CB -0.818 62.335 63.200 -0.080 0.000 0.759 248 S HN 0.725 nan 8.310 nan 0.000 0.523 249 N N 0.080 118.654 118.700 -0.209 0.000 2.515 249 N HA 0.226 4.966 4.740 -0.000 0.000 0.185 249 N C -0.767 174.421 175.510 -0.537 0.000 1.109 249 N CA 0.368 53.165 53.050 -0.422 0.000 0.903 249 N CB 0.085 38.176 38.487 -0.658 0.000 0.969 249 N HN 0.393 nan 8.380 nan 0.000 0.450 250 F N -0.080 119.941 119.950 0.118 0.000 2.532 250 F HA 0.415 4.942 4.527 -0.000 0.000 0.321 250 F C -0.640 175.384 175.800 0.372 0.000 1.089 250 F CA -1.352 56.762 58.000 0.190 0.000 0.926 250 F CB 1.186 40.213 39.000 0.044 0.000 1.168 250 F HN -0.113 nan 8.300 nan 0.000 0.459 251 Y N 0.828 121.455 120.300 0.546 0.000 2.482 251 Y HA 0.583 5.133 4.550 -0.000 0.000 0.334 251 Y C -1.773 174.300 175.900 0.288 0.000 1.091 251 Y CA -2.204 56.146 58.100 0.417 0.000 1.027 251 Y CB 0.613 39.191 38.460 0.195 0.000 1.306 251 Y HN 0.550 nan 8.280 nan 0.000 0.446 252 F N 5.063 124.921 119.950 -0.154 0.000 2.484 252 F HA 0.349 4.876 4.527 -0.000 0.000 0.360 252 F C -0.114 175.561 175.800 -0.209 0.000 1.101 252 F CA 0.168 57.816 58.000 -0.587 0.000 1.251 252 F CB 0.671 39.277 39.000 -0.656 0.000 1.132 252 F HN 0.765 nan 8.300 nan 0.000 0.570 253 N N 5.816 123.919 118.700 -0.994 0.000 2.479 253 N HA 0.160 4.899 4.740 -0.000 0.000 0.261 253 N C 0.380 175.538 175.510 -0.587 0.000 0.979 253 N CA -0.311 52.448 53.050 -0.486 0.000 0.930 253 N CB 1.316 39.587 38.487 -0.360 0.000 1.172 253 N HN 0.733 nan 8.380 nan 0.000 0.499 254 K N 0.723 121.032 120.400 -0.151 0.000 2.032 254 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 254 K C 1.754 178.331 176.600 -0.038 0.000 1.048 254 K CA 2.340 58.634 56.287 0.012 0.000 0.927 254 K CB -0.103 32.458 32.500 0.103 0.000 0.712 254 K HN 0.730 nan 8.250 nan 0.000 0.441 255 T N -0.288 114.246 114.554 -0.034 0.000 2.821 255 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 255 T C 1.931 176.613 174.700 -0.031 0.000 1.046 255 T CA 1.333 63.424 62.100 -0.014 0.000 1.139 255 T CB -0.030 68.840 68.868 0.004 0.000 0.871 255 T HN 0.001 nan 8.240 nan 0.000 0.454 256 K N 1.590 121.939 120.400 -0.085 0.000 2.007 256 K HA 0.222 4.541 4.320 -0.000 0.000 0.206 256 K C 1.835 178.434 176.600 -0.002 0.000 1.047 256 K CA 1.685 57.946 56.287 -0.043 0.000 0.937 256 K CB -0.851 31.597 32.500 -0.086 0.000 0.718 256 K HN 0.649 nan 8.250 nan 0.000 0.438 257 G N -1.929 106.725 108.800 -0.244 0.000 2.179 257 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 257 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 257 G C -0.027 174.459 174.900 -0.691 0.000 0.990 257 G CA 0.069 44.980 45.100 -0.314 0.000 0.646 257 G HN 0.194 nan 8.290 nan 0.000 0.517 258 F N -1.358 118.304 119.950 -0.480 0.000 2.664 258 F HA 0.728 5.255 4.527 -0.000 0.000 0.317 258 F C 0.209 175.703 175.800 -0.510 0.000 1.108 258 F CA -1.738 56.094 58.000 -0.280 0.000 0.957 258 F CB 0.652 39.604 39.000 -0.081 0.000 1.365 258 F HN -0.032 nan 8.300 nan 0.000 0.475 259 Y N 0.400 120.734 120.300 0.057 0.000 2.379 259 Y HA 0.405 4.955 4.550 -0.000 0.000 0.337 259 Y C 0.410 176.228 175.900 -0.137 0.000 1.238 259 Y CA 0.095 58.169 58.100 -0.043 0.000 1.405 259 Y CB 0.639 39.180 38.460 0.135 0.000 1.310 259 Y HN 0.479 nan 8.280 nan 0.000 0.569 260 c N 2.122 120.602 118.600 -0.201 0.000 3.108 260 c HA 0.694 5.264 4.570 -0.000 0.000 0.321 260 c C -0.496 173.563 174.090 -0.051 0.000 1.357 260 c CA -1.314 54.882 56.329 -0.222 0.000 1.562 260 c CB 1.272 43.504 42.510 -0.464 0.000 2.003 260 c HN 0.618 nan 8.230 nan 0.000 0.460 261 L N 0.734 121.988 121.223 0.052 0.000 2.322 261 L HA 0.702 5.042 4.340 -0.000 0.000 0.269 261 L C -0.129 176.824 176.870 0.139 0.000 1.012 261 L CA -0.540 54.337 54.840 0.062 0.000 0.815 261 L CB 0.890 42.945 42.059 -0.006 0.000 1.295 261 L HN 0.561 nan 8.230 nan 0.000 0.438 262 R N 0.398 120.921 120.500 0.039 0.000 2.521 262 R HA 0.488 4.828 4.340 -0.000 0.000 0.295 262 R C -1.331 174.936 176.300 -0.055 0.000 1.183 262 R CA -0.189 55.927 56.100 0.026 0.000 0.957 262 R CB 1.612 31.936 30.300 0.039 0.000 1.171 262 R HN 0.856 nan 8.270 nan 0.000 0.494 263 D N 1.613 121.989 120.400 -0.040 0.000 2.649 263 D HA 0.631 5.270 4.640 -0.000 0.000 0.249 263 D C 0.780 177.059 176.300 -0.034 0.000 1.112 263 D CA 0.233 54.202 54.000 -0.052 0.000 0.850 263 D CB 1.583 42.355 40.800 -0.047 0.000 1.399 263 D HN 0.687 nan 8.370 nan 0.000 0.503 264 S N -0.252 115.426 115.700 -0.038 0.000 4.140 264 S HA 0.037 4.507 4.470 -0.000 0.000 0.618 264 S C 1.799 176.382 174.600 -0.028 0.000 1.896 264 S CA 1.956 60.139 58.200 -0.029 0.000 4.240 264 S CB -1.528 61.660 63.200 -0.021 0.000 0.208 264 S HN 2.140 nan 8.310 nan 0.000 0.487 265 G N 0.565 109.352 108.800 -0.022 0.000 3.596 265 G HA2 0.657 4.617 3.960 -0.000 0.000 0.274 265 G HA3 0.657 4.617 3.960 -0.000 0.000 0.274 265 G C 0.195 175.085 174.900 -0.016 0.000 1.007 265 G CA 1.642 46.729 45.100 -0.022 0.000 0.825 265 G HN 1.544 nan 8.290 nan 0.000 0.508 266 K N 0.390 120.785 120.400 -0.008 0.000 2.118 266 K HA 0.636 4.956 4.320 -0.000 0.000 0.267 266 K C -1.272 175.342 176.600 0.022 0.000 0.991 266 K CA -0.597 55.694 56.287 0.006 0.000 0.916 266 K CB 1.144 33.651 32.500 0.011 0.000 1.041 266 K HN 0.116 nan 8.250 nan 0.000 0.455 267 D N 0.554 120.979 120.400 0.041 0.000 2.505 267 D HA 0.390 5.030 4.640 -0.000 0.000 0.250 267 D C -0.746 175.626 176.300 0.119 0.000 1.164 267 D CA -0.316 53.741 54.000 0.095 0.000 0.870 267 D CB 0.541 41.366 40.800 0.041 0.000 1.160 267 D HN 0.617 nan 8.370 nan 0.000 0.549 268 R N 1.295 121.879 120.500 0.140 0.000 2.740 268 R HA 0.850 5.189 4.340 -0.000 0.000 0.273 268 R C -1.266 175.080 176.300 0.076 0.000 0.998 268 R CA -0.789 55.370 56.100 0.099 0.000 0.900 268 R CB 0.850 31.192 30.300 0.069 0.000 1.223 268 R HN 0.261 nan 8.270 nan 0.000 0.466 269 c N 1.286 119.917 118.600 0.052 0.000 2.771 269 c HA 0.565 5.135 4.570 -0.000 0.000 0.333 269 c C 0.278 174.376 174.090 0.013 0.000 1.267 269 c CA -0.952 55.381 56.329 0.007 0.000 1.721 269 c CB 1.321 43.823 42.510 -0.013 0.000 2.222 269 c HN 0.682 nan 8.230 nan 0.000 0.485 270 L N 1.213 122.413 121.223 -0.038 0.000 2.464 270 L HA 0.208 4.548 4.340 -0.000 0.000 0.264 270 L C 0.882 177.761 176.870 0.016 0.000 1.199 270 L CA -0.056 54.735 54.840 -0.081 0.000 0.818 270 L CB 0.034 41.998 42.059 -0.159 0.000 1.102 270 L HN 0.753 nan 8.230 nan 0.000 0.473 271 H N 0.177 119.201 119.070 -0.076 0.000 2.935 271 H HA -0.081 4.475 4.556 -0.000 0.000 0.376 271 H C 1.187 176.457 175.328 -0.096 0.000 1.307 271 H CA 0.166 56.173 56.048 -0.068 0.000 1.442 271 H CB 0.628 30.357 29.762 -0.055 0.000 1.427 271 H HN 0.820 nan 8.280 nan 0.000 0.615 272 E N 0.506 120.737 120.200 0.052 0.000 2.331 272 E HA -0.182 4.167 4.350 -0.000 0.000 0.199 272 E C 1.979 178.504 176.600 -0.124 0.000 1.008 272 E CA 1.312 57.691 56.400 -0.035 0.000 0.843 272 E CB -0.642 29.045 29.700 -0.022 0.000 0.761 272 E HN 0.642 nan 8.360 nan 0.000 0.507 273 S N -0.421 115.212 115.700 -0.112 0.000 2.562 273 S HA 0.087 4.557 4.470 -0.000 0.000 0.221 273 S C 0.800 175.266 174.600 -0.223 0.000 0.975 273 S CA 0.027 58.090 58.200 -0.229 0.000 0.918 273 S CB 0.209 63.328 63.200 -0.134 0.000 0.772 273 S HN 0.258 nan 8.310 nan 0.000 0.531 274 K N 1.747 122.027 120.400 -0.200 0.000 2.293 274 K HA 0.539 4.859 4.320 -0.000 0.000 0.267 274 K C 0.439 176.797 176.600 -0.403 0.000 1.010 274 K CA 0.113 56.230 56.287 -0.282 0.000 0.875 274 K CB 0.711 33.048 32.500 -0.272 0.000 1.106 274 K HN 0.355 nan 8.250 nan 0.000 0.450 275 G N 3.005 111.531 108.800 -0.457 0.000 2.288 275 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.205 275 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.205 275 G C -0.125 174.695 174.900 -0.132 0.000 1.071 275 G CA -0.556 44.252 45.100 -0.485 0.000 0.788 275 G HN 0.512 nan 8.290 nan 0.000 0.491 276 R N -0.035 120.359 120.500 -0.175 0.000 2.679 276 R HA 0.577 4.916 4.340 -0.000 0.000 0.269 276 R C 1.110 177.320 176.300 -0.149 0.000 1.076 276 R CA 0.218 56.230 56.100 -0.147 0.000 1.160 276 R CB 0.574 30.766 30.300 -0.181 0.000 1.054 276 R HN 0.721 nan 8.270 nan 0.000 0.507 277 A N 3.052 125.827 122.820 -0.076 0.000 2.524 277 A HA 0.040 4.360 4.320 -0.000 0.000 0.250 277 A C -0.246 177.326 177.584 -0.021 0.000 1.078 277 A CA -0.162 51.846 52.037 -0.048 0.000 0.761 277 A CB 0.030 19.050 19.000 0.034 0.000 1.012 277 A HN 0.585 nan 8.150 nan 0.000 0.500 278 H N 1.928 121.069 119.070 0.119 0.000 2.771 278 H HA 0.236 4.792 4.556 -0.000 0.000 0.364 278 H C -2.117 173.285 175.328 0.123 0.000 1.133 278 H CA -0.896 55.227 56.048 0.126 0.000 1.423 278 H CB 0.022 29.851 29.762 0.112 0.000 1.425 278 H HN 0.432 nan 8.280 nan 0.000 0.606 279 P HA 0.181 nan 4.420 nan 0.000 0.292 279 P C -0.322 177.049 177.300 0.118 0.000 1.326 279 P CA -0.466 62.750 63.100 0.194 0.000 0.787 279 P CB 0.463 32.291 31.700 0.213 0.000 0.903 280 Q N 2.438 122.294 119.800 0.094 0.000 2.275 280 Q HA 0.241 4.580 4.340 -0.000 0.000 0.293 280 Q C -0.111 175.897 176.000 0.014 0.000 1.129 280 Q CA 0.253 56.088 55.803 0.053 0.000 0.971 280 Q CB -0.583 28.183 28.738 0.047 0.000 1.098 280 Q HN 0.420 nan 8.270 nan 0.000 0.386 281 V N 3.115 123.024 119.914 -0.007 0.000 2.581 281 V HA 0.258 4.378 4.120 -0.000 0.000 0.303 281 V C 0.260 176.328 176.094 -0.044 0.000 1.041 281 V CA -0.992 61.282 62.300 -0.042 0.000 0.907 281 V CB 2.057 33.843 31.823 -0.062 0.000 0.994 281 V HN 1.039 nan 8.190 nan 0.000 0.442 282 D N 5.451 125.818 120.400 -0.054 0.000 2.520 282 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 282 D C -1.596 174.672 176.300 -0.054 0.000 1.160 282 D CA -0.987 52.984 54.000 -0.048 0.000 0.877 282 D CB 1.836 42.603 40.800 -0.055 0.000 1.150 282 D HN 0.216 nan 8.370 nan 0.000 0.494 283 P HA -0.179 nan 4.420 nan 0.000 0.216 283 P C 1.028 178.300 177.300 -0.047 0.000 1.154 283 P CA 1.638 64.714 63.100 -0.040 0.000 0.865 283 P CB 0.204 31.892 31.700 -0.020 0.000 0.789 284 K N -1.333 119.042 120.400 -0.042 0.000 2.209 284 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 284 K C 1.900 178.463 176.600 -0.062 0.000 1.048 284 K CA 0.858 57.121 56.287 -0.041 0.000 0.940 284 K CB -0.622 31.857 32.500 -0.036 0.000 0.729 284 K HN 0.121 nan 8.250 nan 0.000 0.451 285 L N 0.910 122.086 121.223 -0.078 0.000 2.049 285 L HA -0.057 4.283 4.340 -0.000 0.000 0.203 285 L C 2.015 178.806 176.870 -0.132 0.000 1.074 285 L CA 1.151 55.931 54.840 -0.100 0.000 0.749 285 L CB -0.524 41.472 42.059 -0.105 0.000 0.907 285 L HN 0.032 nan 8.230 nan 0.000 0.439 286 L N -0.173 120.958 121.223 -0.154 0.000 2.129 286 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 286 L C 2.052 178.682 176.870 -0.399 0.000 1.087 286 L CA 1.907 56.584 54.840 -0.271 0.000 0.757 286 L CB -0.996 40.931 42.059 -0.220 0.000 0.896 286 L HN 0.368 nan 8.230 nan 0.000 0.434 287 D N -0.390 119.902 120.400 -0.181 0.000 2.097 287 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 287 D C 2.125 178.400 176.300 -0.041 0.000 0.989 287 D CA 1.240 55.202 54.000 -0.063 0.000 0.827 287 D CB 0.015 40.816 40.800 0.001 0.000 0.966 287 D HN 0.423 nan 8.370 nan 0.000 0.456 288 K N 0.356 120.718 120.400 -0.063 0.000 2.103 288 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 288 K C 2.343 178.928 176.600 -0.024 0.000 1.048 288 K CA 0.478 56.741 56.287 -0.039 0.000 0.930 288 K CB -0.083 32.375 32.500 -0.069 0.000 0.716 288 K HN 0.158 nan 8.250 nan 0.000 0.444 289 L N 0.332 121.508 121.223 -0.078 0.000 1.994 289 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 289 L C 2.506 179.487 176.870 0.184 0.000 1.071 289 L CA 1.212 56.050 54.840 -0.002 0.000 0.745 289 L CB -0.555 41.483 42.059 -0.034 0.000 0.892 289 L HN 0.300 nan 8.230 nan 0.000 0.431 290 H N -0.058 119.142 119.070 0.217 0.000 2.319 290 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 290 H C 2.403 177.881 175.328 0.251 0.000 1.092 290 H CA 1.889 58.104 56.048 0.278 0.000 1.302 290 H CB -0.605 29.288 29.762 0.218 0.000 1.373 290 H HN 0.454 nan 8.280 nan 0.000 0.497 291 E N 1.155 121.515 120.200 0.266 0.000 2.110 291 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 291 E C 2.071 178.762 176.600 0.152 0.000 0.988 291 E CA 1.244 57.747 56.400 0.172 0.000 0.804 291 E CB -1.083 28.669 29.700 0.088 0.000 0.745 291 E HN 0.626 nan 8.360 nan 0.000 0.458 292 Y N -0.177 120.095 120.300 -0.046 0.000 2.181 292 Y HA -0.044 4.506 4.550 -0.000 0.000 0.288 292 Y C 1.819 177.583 175.900 -0.226 0.000 1.146 292 Y CA 1.894 59.861 58.100 -0.221 0.000 1.164 292 Y CB -0.219 37.962 38.460 -0.464 0.000 0.982 292 Y HN 0.222 nan 8.280 nan 0.000 0.515 293 F N -1.260 118.681 119.950 -0.014 0.000 2.743 293 F HA 0.065 4.592 4.527 -0.000 0.000 0.297 293 F C 2.286 178.063 175.800 -0.039 0.000 1.131 293 F CA 0.853 58.777 58.000 -0.127 0.000 1.426 293 F CB -0.905 38.080 39.000 -0.026 0.000 1.116 293 F HN 0.161 nan 8.300 nan 0.000 0.583 294 H N 0.539 119.695 119.070 0.143 0.000 2.265 294 H HA -0.225 4.330 4.556 -0.000 0.000 0.293 294 H C 2.306 177.663 175.328 0.048 0.000 1.089 294 H CA 2.497 58.624 56.048 0.131 0.000 1.244 294 H CB 0.048 29.883 29.762 0.121 0.000 1.355 294 H HN 0.072 nan 8.280 nan 0.000 0.485 295 E N -0.442 119.780 120.200 0.036 0.000 2.028 295 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 295 E C -0.572 175.951 176.600 -0.127 0.000 0.988 295 E CA 1.414 57.783 56.400 -0.052 0.000 0.799 295 E CB -1.060 28.622 29.700 -0.029 0.000 0.755 295 E HN 0.453 nan 8.360 nan 0.000 0.447 296 P HA -0.096 nan 4.420 nan 0.000 0.216 296 P C 0.686 177.920 177.300 -0.109 0.000 1.150 296 P CA 1.390 64.421 63.100 -0.115 0.000 0.837 296 P CB -0.025 31.621 31.700 -0.091 0.000 0.786 297 N N -0.474 118.133 118.700 -0.155 0.000 2.084 297 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 297 N C 1.958 176.991 175.510 -0.795 0.000 1.030 297 N CA 1.927 54.746 53.050 -0.384 0.000 0.849 297 N CB -1.039 37.295 38.487 -0.255 0.000 1.012 297 N HN 0.144 nan 8.380 nan 0.000 0.423 298 K N 2.008 122.128 120.400 -0.467 0.000 2.113 298 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 298 K C 2.042 178.565 176.600 -0.128 0.000 1.047 298 K CA 1.632 57.787 56.287 -0.221 0.000 0.928 298 K CB -0.731 31.702 32.500 -0.111 0.000 0.716 298 K HN 0.362 nan 8.250 nan 0.000 0.446 299 K N -1.433 118.869 120.400 -0.164 0.000 2.057 299 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 299 K C 2.063 178.687 176.600 0.041 0.000 1.050 299 K CA 1.256 57.435 56.287 -0.181 0.000 0.935 299 K CB -0.276 31.907 32.500 -0.528 0.000 0.715 299 K HN 0.391 nan 8.250 nan 0.000 0.439 300 F N 1.327 121.258 119.950 -0.032 0.000 2.102 300 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 300 F C 1.723 177.672 175.800 0.248 0.000 1.105 300 F CA 1.350 59.468 58.000 0.198 0.000 1.239 300 F CB -0.254 38.858 39.000 0.187 0.000 0.991 300 F HN -0.129 nan 8.300 nan 0.000 0.474 301 F N 0.951 121.006 119.950 0.174 0.000 2.161 301 F HA -0.165 4.361 4.527 -0.000 0.000 0.300 301 F C 2.512 178.261 175.800 -0.084 0.000 1.089 301 F CA 1.527 59.524 58.000 -0.006 0.000 1.282 301 F CB -1.511 37.503 39.000 0.023 0.000 1.010 301 F HN 0.013 nan 8.300 nan 0.000 0.485 302 K N 0.310 120.801 120.400 0.151 0.000 2.025 302 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 302 K C 2.154 178.778 176.600 0.040 0.000 1.049 302 K CA 1.022 57.353 56.287 0.074 0.000 0.933 302 K CB -0.441 32.094 32.500 0.059 0.000 0.714 302 K HN 0.203 nan 8.250 nan 0.000 0.438 303 L N 0.733 121.994 121.223 0.063 0.000 2.083 303 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 303 L C 1.661 178.505 176.870 -0.044 0.000 1.083 303 L CA 1.498 56.375 54.840 0.062 0.000 0.752 303 L CB -0.020 42.150 42.059 0.185 0.000 0.899 303 L HN -0.009 nan 8.230 nan 0.000 0.433 304 V N -0.292 119.514 119.914 -0.179 0.000 3.590 304 V HA 0.350 4.470 4.120 -0.000 0.000 0.265 304 V C 1.602 177.621 176.094 -0.126 0.000 1.239 304 V CA 0.642 62.825 62.300 -0.196 0.000 1.117 304 V CB -0.557 31.022 31.823 -0.406 0.000 0.818 304 V HN 0.660 nan 8.190 nan 0.000 0.451 305 G N 2.147 110.890 108.800 -0.095 0.000 2.147 305 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 305 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 305 G C 0.214 175.029 174.900 -0.142 0.000 1.005 305 G CA 0.422 45.469 45.100 -0.089 0.000 0.713 305 G HN 0.822 nan 8.290 nan 0.000 0.515 306 R N -1.428 118.964 120.500 -0.180 0.000 2.604 306 R HA 0.617 4.957 4.340 -0.000 0.000 0.261 306 R C -0.170 175.814 176.300 -0.526 0.000 1.080 306 R CA -0.197 55.696 56.100 -0.345 0.000 0.917 306 R CB 0.371 30.426 30.300 -0.409 0.000 1.252 306 R HN 0.569 nan 8.270 nan 0.000 0.456 307 T N -0.335 113.768 114.554 -0.751 0.000 2.874 307 T HA 0.646 4.996 4.350 -0.000 0.000 0.281 307 T C -0.337 173.507 174.700 -1.427 0.000 0.994 307 T CA -0.345 61.008 62.100 -1.245 0.000 1.015 307 T CB 0.659 68.917 68.868 -1.016 0.000 1.028 307 T HN 0.356 nan 8.240 nan 0.000 0.523 308 F N -0.283 118.868 119.950 -1.332 0.000 2.576 308 F HA 0.349 4.876 4.527 -0.000 0.000 0.313 308 F C 0.269 175.560 175.800 -0.848 0.000 1.078 308 F CA -1.262 56.113 58.000 -1.043 0.000 0.921 308 F CB 1.878 39.879 39.000 -1.665 0.000 1.232 308 F HN 0.550 nan 8.300 nan 0.000 0.459 309 D N 2.495 122.687 120.400 -0.346 0.000 2.608 309 D HA 0.045 4.685 4.640 -0.000 0.000 0.224 309 D C -1.278 175.046 176.300 0.040 0.000 1.123 309 D CA 0.090 54.000 54.000 -0.149 0.000 1.030 309 D CB -0.086 40.663 40.800 -0.085 0.000 1.093 309 D HN 0.184 nan 8.370 nan 0.000 0.497 310 W N 2.848 124.182 121.300 0.057 0.000 2.478 310 W HA 0.256 4.916 4.660 -0.000 0.000 0.318 310 W C 1.128 177.615 176.519 -0.053 0.000 1.062 310 W CA -1.043 56.291 57.345 -0.018 0.000 1.210 310 W CB 0.121 29.692 29.460 0.185 0.000 1.325 310 W HN 0.222 nan 8.180 nan 0.000 0.496 311 H N 0.000 119.173 119.070 0.171 0.000 2.539 311 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 311 H CA 0.000 55.994 56.048 -0.089 0.000 1.023 311 H CB 0.000 29.234 29.762 -0.880 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496