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 3abs_1_D DATA FIRST_RESID 44 DATA SEQUENCE ALDLGSAEAK AWIGVENPHR ADVLTELRRS TVARVCTGRA GPRPRTQALL DATA SEQUENCE RFLADHSRSK DTVLKEVPEE WVKAQGLLEV RSEISDKNLY LTRPDMGRRL DATA SEQUENCE CAEAVEALKA QCVANPDVQV VISDGLSTDA ITVNYEEILP PLMAGLKQAG DATA SEQUENCE LKVGTPFFVR YGRVKIEDQI GEILGAKVVI LLVGERPGLG QSESLSCYAV DATA SEQUENCE YSPRMATTVE ADRTCISNIH QGGTPPVEAA AVIVDLAKRM LEQKASGINM DATA SEQUENCE TR 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.568 177.584 -0.027 0.000 1.274 44 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 44 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 45 L N 2.152 123.352 121.223 -0.039 0.000 2.516 45 L HA 0.657 4.997 4.340 0.000 0.000 0.267 45 L C -1.283 175.560 176.870 -0.045 0.000 0.957 45 L CA -0.124 54.687 54.840 -0.048 0.000 0.860 45 L CB 1.846 43.855 42.059 -0.084 0.000 1.265 45 L HN 0.662 nan 8.230 nan 0.000 0.403 46 D N 4.279 124.660 120.400 -0.032 0.000 2.295 46 D HA 0.203 4.843 4.640 0.000 0.000 0.248 46 D C 0.963 177.245 176.300 -0.030 0.000 1.154 46 D CA -0.007 53.977 54.000 -0.026 0.000 0.857 46 D CB 1.413 42.204 40.800 -0.016 0.000 1.117 46 D HN 0.718 nan 8.370 nan 0.000 0.468 47 L N 2.902 124.105 121.223 -0.033 0.000 2.465 47 L HA 0.053 4.393 4.340 0.000 0.000 0.224 47 L C 2.082 178.944 176.870 -0.014 0.000 1.145 47 L CA 0.678 55.499 54.840 -0.032 0.000 0.834 47 L CB 0.192 42.233 42.059 -0.031 0.000 0.944 47 L HN 0.484 nan 8.230 nan 0.000 0.451 48 G N -1.112 107.682 108.800 -0.011 0.000 3.233 48 G HA2 0.019 3.979 3.960 0.000 0.000 0.234 48 G HA3 0.019 3.979 3.960 0.000 0.000 0.234 48 G C 0.641 175.541 174.900 0.001 0.000 1.137 48 G CA 0.256 45.352 45.100 -0.006 0.000 0.763 48 G HN 0.348 nan 8.290 nan 0.000 0.549 49 S N -0.570 115.131 115.700 0.002 0.000 2.632 49 S HA 0.602 5.072 4.470 0.000 0.000 0.267 49 S C 1.684 176.298 174.600 0.022 0.000 1.276 49 S CA 0.221 58.427 58.200 0.009 0.000 0.998 49 S CB 1.765 64.969 63.200 0.006 0.000 0.953 49 S HN 0.349 nan 8.310 nan 0.000 0.547 50 A N 0.326 123.162 122.820 0.026 0.000 1.933 50 A HA -0.069 4.252 4.320 0.000 0.000 0.218 50 A C 2.111 179.726 177.584 0.052 0.000 1.175 50 A CA 1.579 53.637 52.037 0.036 0.000 0.628 50 A CB -1.097 17.921 19.000 0.030 0.000 0.814 50 A HN 0.999 nan 8.150 nan 0.000 0.444 51 E N -0.166 120.064 120.200 0.051 0.000 2.110 51 E HA -0.120 4.230 4.350 0.000 0.000 0.193 51 E C 2.099 178.762 176.600 0.105 0.000 0.988 51 E CA 0.932 57.376 56.400 0.073 0.000 0.804 51 E CB -0.204 29.530 29.700 0.056 0.000 0.745 51 E HN 0.560 nan 8.360 nan 0.000 0.458 52 A N 1.060 123.921 122.820 0.067 0.000 1.969 52 A HA -0.146 4.175 4.320 0.000 0.000 0.218 52 A C 1.938 179.601 177.584 0.131 0.000 1.169 52 A CA 1.307 53.382 52.037 0.063 0.000 0.635 52 A CB -0.196 18.802 19.000 -0.003 0.000 0.810 52 A HN 0.114 nan 8.150 nan 0.000 0.445 53 K N -0.341 120.121 120.400 0.104 0.000 2.217 53 K HA 0.116 4.436 4.320 0.000 0.000 0.202 53 K C 1.733 178.410 176.600 0.128 0.000 1.051 53 K CA 0.876 57.227 56.287 0.107 0.000 0.952 53 K CB -0.115 32.425 32.500 0.068 0.000 0.736 53 K HN 0.399 nan 8.250 nan 0.000 0.453 54 A N 0.380 123.279 122.820 0.133 0.000 2.275 54 A HA -0.013 4.308 4.320 0.000 0.000 0.212 54 A C -0.062 177.613 177.584 0.151 0.000 1.201 54 A CA -0.498 51.607 52.037 0.114 0.000 0.843 54 A CB -0.380 18.670 19.000 0.083 0.000 0.873 54 A HN 0.416 nan 8.150 nan 0.000 0.492 55 W N 0.599 121.910 121.300 0.018 0.000 2.264 55 W HA 0.412 5.073 4.660 0.000 0.000 0.331 55 W C -0.644 175.887 176.519 0.020 0.000 1.364 55 W CA 0.186 57.542 57.345 0.018 0.000 1.253 55 W CB 0.151 29.623 29.460 0.020 0.000 1.215 55 W HN 0.141 nan 8.180 nan 0.000 0.561 56 I N 6.797 126.966 120.570 -0.668 0.000 2.362 56 I HA 0.280 4.450 4.170 0.000 0.000 0.289 56 I C 1.143 176.496 176.117 -1.272 0.000 0.994 56 I CA -0.311 60.562 61.300 -0.712 0.000 1.158 56 I CB 1.614 39.404 38.000 -0.350 0.000 1.315 56 I HN 0.762 nan 8.210 nan 0.000 0.451 57 G N 5.437 113.514 108.800 -1.206 0.000 3.159 57 G HA2 0.146 4.106 3.960 0.000 0.000 0.232 57 G HA3 0.146 4.106 3.960 0.000 0.000 0.232 57 G C 0.410 175.069 174.900 -0.402 0.000 1.116 57 G CA 0.023 44.456 45.100 -1.111 0.000 0.767 57 G HN 0.369 nan 8.290 nan 0.000 0.547 58 V N 1.911 121.643 119.914 -0.304 0.000 2.450 58 V HA 0.075 4.195 4.120 0.000 0.000 0.281 58 V C 0.154 176.182 176.094 -0.109 0.000 1.019 58 V CA 0.045 62.254 62.300 -0.151 0.000 1.062 58 V CB 0.486 32.240 31.823 -0.114 0.000 0.979 58 V HN 0.356 nan 8.190 nan 0.000 0.477 59 E N 5.192 125.356 120.200 -0.060 0.000 2.259 59 E HA 0.242 4.592 4.350 0.000 0.000 0.281 59 E C 0.119 176.708 176.600 -0.020 0.000 1.027 59 E CA -0.432 55.950 56.400 -0.030 0.000 0.838 59 E CB 0.303 30.000 29.700 -0.005 0.000 1.066 59 E HN 0.690 nan 8.360 nan 0.000 0.401 60 N N 2.395 121.085 118.700 -0.016 0.000 2.671 60 N HA -0.108 4.632 4.740 0.000 0.000 0.261 60 N C -2.392 173.117 175.510 -0.001 0.000 1.053 60 N CA 0.307 53.352 53.050 -0.008 0.000 0.732 60 N CB -1.290 37.198 38.487 0.001 0.000 0.887 60 N HN 0.439 nan 8.380 nan 0.000 0.546 61 P HA 0.033 nan 4.420 nan 0.000 0.271 61 P C 1.186 178.508 177.300 0.036 0.000 1.218 61 P CA -0.069 63.036 63.100 0.008 0.000 0.780 61 P CB 0.938 32.627 31.700 -0.019 0.000 0.901 62 H N 2.827 121.881 119.070 -0.027 0.000 2.321 62 H HA 0.016 4.572 4.556 0.000 0.000 0.300 62 H C 0.059 175.375 175.328 -0.021 0.000 1.087 62 H CA 1.214 57.249 56.048 -0.021 0.000 1.319 62 H CB 0.609 30.360 29.762 -0.019 0.000 1.379 62 H HN 0.368 nan 8.280 nan 0.000 0.501 63 R N -0.364 120.155 120.500 0.032 0.000 2.713 63 R HA 0.282 4.622 4.340 0.000 0.000 0.282 63 R C 0.265 176.559 176.300 -0.009 0.000 1.472 63 R CA 0.195 56.282 56.100 -0.021 0.000 1.060 63 R CB 1.435 31.745 30.300 0.016 0.000 1.237 63 R HN 0.177 nan 8.270 nan 0.000 0.484 64 A N 1.820 124.623 122.820 -0.029 0.000 2.066 64 A HA -0.164 4.156 4.320 0.000 0.000 0.218 64 A C 1.472 179.039 177.584 -0.029 0.000 1.157 64 A CA 1.498 53.515 52.037 -0.033 0.000 0.670 64 A CB -0.075 18.900 19.000 -0.041 0.000 0.804 64 A HN 0.750 nan 8.150 nan 0.000 0.453 65 D N -0.026 120.361 120.400 -0.023 0.000 2.183 65 D HA -0.091 4.550 4.640 0.000 0.000 0.203 65 D C 1.685 177.979 176.300 -0.011 0.000 0.969 65 D CA 1.283 55.272 54.000 -0.017 0.000 0.842 65 D CB -0.876 39.915 40.800 -0.016 0.000 0.957 65 D HN 0.225 nan 8.370 nan 0.000 0.484 66 V N 1.073 120.983 119.914 -0.006 0.000 2.358 66 V HA -0.189 3.931 4.120 0.000 0.000 0.246 66 V C 2.801 178.890 176.094 -0.007 0.000 1.047 66 V CA 1.047 63.347 62.300 0.000 0.000 1.035 66 V CB -0.547 31.286 31.823 0.015 0.000 0.658 66 V HN 0.185 nan 8.190 nan 0.000 0.452 67 L N -0.236 120.977 121.223 -0.016 0.000 2.042 67 L HA -0.208 4.132 4.340 0.000 0.000 0.210 67 L C 2.637 179.488 176.870 -0.032 0.000 1.076 67 L CA 2.091 56.912 54.840 -0.031 0.000 0.749 67 L CB -1.128 40.899 42.059 -0.052 0.000 0.893 67 L HN 0.368 nan 8.230 nan 0.000 0.432 68 T N -1.207 113.330 114.554 -0.029 0.000 2.746 68 T HA -0.226 4.125 4.350 0.000 0.000 0.267 68 T C 1.794 176.488 174.700 -0.010 0.000 1.039 68 T CA 1.563 63.650 62.100 -0.021 0.000 1.142 68 T CB -0.158 68.700 68.868 -0.017 0.000 0.866 68 T HN 0.207 nan 8.240 nan 0.000 0.444 69 E N 1.023 121.218 120.200 -0.008 0.000 2.106 69 E HA 0.001 4.351 4.350 0.000 0.000 0.192 69 E C 2.018 178.618 176.600 -0.002 0.000 0.984 69 E CA 0.843 57.241 56.400 -0.003 0.000 0.806 69 E CB -0.531 29.168 29.700 -0.002 0.000 0.750 69 E HN 0.465 nan 8.360 nan 0.000 0.458 70 L N -0.312 120.908 121.223 -0.004 0.000 2.093 70 L HA -0.087 4.254 4.340 0.000 0.000 0.208 70 L C 2.562 179.432 176.870 0.000 0.000 1.085 70 L CA 1.070 55.909 54.840 -0.002 0.000 0.755 70 L CB -0.285 41.771 42.059 -0.006 0.000 0.904 70 L HN 0.056 nan 8.230 nan 0.000 0.435 71 R N 0.433 120.931 120.500 -0.004 0.000 2.115 71 R HA -0.082 4.258 4.340 0.000 0.000 0.230 71 R C 2.310 178.617 176.300 0.012 0.000 1.111 71 R CA 1.285 57.388 56.100 0.004 0.000 0.976 71 R CB -0.156 30.142 30.300 -0.004 0.000 0.870 71 R HN 0.178 nan 8.270 nan 0.000 0.445 72 R N -0.948 119.557 120.500 0.008 0.000 2.115 72 R HA 0.057 4.397 4.340 0.000 0.000 0.226 72 R C 2.016 178.323 176.300 0.011 0.000 1.100 72 R CA 1.428 57.535 56.100 0.011 0.000 0.980 72 R CB 0.027 30.331 30.300 0.007 0.000 0.875 72 R HN 0.139 nan 8.270 nan 0.000 0.445 73 S N -0.575 115.130 115.700 0.009 0.000 2.406 73 S HA -0.052 4.419 4.470 0.000 0.000 0.228 73 S C 0.990 175.597 174.600 0.012 0.000 1.020 73 S CA 0.952 59.158 58.200 0.008 0.000 0.965 73 S CB 0.227 63.431 63.200 0.006 0.000 0.798 73 S HN 0.278 nan 8.310 nan 0.000 0.488 74 T N -0.788 113.776 114.554 0.016 0.000 2.906 74 T HA 0.458 4.809 4.350 0.000 0.000 0.295 74 T C 0.110 174.828 174.700 0.029 0.000 1.075 74 T CA -0.516 61.597 62.100 0.022 0.000 1.005 74 T CB 1.913 70.794 68.868 0.022 0.000 1.136 74 T HN -0.200 nan 8.240 nan 0.000 0.498 75 V N 2.275 122.210 119.914 0.035 0.000 3.621 75 V HA 0.570 4.690 4.120 0.000 0.000 0.285 75 V C 1.108 177.228 176.094 0.043 0.000 1.346 75 V CA 0.594 62.919 62.300 0.041 0.000 1.104 75 V CB -0.816 31.035 31.823 0.046 0.000 0.913 75 V HN 1.003 nan 8.190 nan 0.000 0.432 76 A N 0.448 123.293 122.820 0.042 0.000 2.425 76 A HA 0.349 4.669 4.320 0.000 0.000 0.242 76 A C 0.658 178.275 177.584 0.055 0.000 1.077 76 A CA -0.203 51.862 52.037 0.047 0.000 0.781 76 A CB 0.011 19.037 19.000 0.042 0.000 1.020 76 A HN 0.533 nan 8.150 nan 0.000 0.494 77 R N 1.025 121.568 120.500 0.072 0.000 4.792 77 R HA 0.191 4.531 4.340 0.000 0.000 0.205 77 R C 0.245 176.590 176.300 0.076 0.000 1.875 77 R CA -0.101 56.054 56.100 0.091 0.000 1.588 77 R CB -0.920 29.458 30.300 0.131 0.000 1.401 77 R HN 0.613 nan 8.270 nan 0.000 0.834 78 V N -3.255 116.688 119.914 0.049 0.000 3.214 78 V HA 0.143 4.263 4.120 0.000 0.000 0.306 78 V C 1.207 177.304 176.094 0.004 0.000 1.078 78 V CA -1.072 61.244 62.300 0.025 0.000 1.077 78 V CB 1.394 33.225 31.823 0.014 0.000 1.121 78 V HN 0.725 nan 8.190 nan 0.000 0.468 79 C N 0.069 119.355 119.300 -0.023 0.000 4.392 79 C HA -0.180 4.280 4.460 0.000 0.000 0.280 79 C C 1.953 176.859 174.990 -0.141 0.000 1.381 79 C CA 1.166 60.139 59.018 -0.075 0.000 1.871 79 C CB -3.354 24.336 27.740 -0.083 0.000 1.323 79 C HN 1.383 nan 8.230 nan 0.000 0.772 80 T N -1.597 112.913 114.554 -0.073 0.000 3.113 80 T HA 0.410 4.760 4.350 0.000 0.000 0.256 80 T C 1.333 175.974 174.700 -0.098 0.000 1.131 80 T CA 1.495 63.548 62.100 -0.078 0.000 1.074 80 T CB 0.121 69.087 68.868 0.163 0.000 0.944 80 T HN 2.412 nan 8.240 nan 0.000 0.516 81 G N 2.025 110.776 108.800 -0.082 0.000 2.553 81 G HA2 -0.128 3.832 3.960 0.000 0.000 0.242 81 G HA3 -0.128 3.832 3.960 0.000 0.000 0.242 81 G C -0.454 174.450 174.900 0.007 0.000 1.277 81 G CA -0.233 44.835 45.100 -0.053 0.000 0.910 81 G HN 1.072 nan 8.290 nan 0.000 0.576 82 R N -1.603 118.909 120.500 0.020 0.000 2.690 82 R HA 0.725 5.066 4.340 0.000 0.000 0.269 82 R C -0.819 175.502 176.300 0.036 0.000 1.037 82 R CA -0.397 55.721 56.100 0.029 0.000 0.877 82 R CB 1.164 31.471 30.300 0.011 0.000 1.255 82 R HN 2.150 nan 8.270 nan 0.000 0.467 83 A N 1.423 124.263 122.820 0.033 0.000 2.431 83 A HA 0.680 5.000 4.320 0.000 0.000 0.318 83 A C 0.830 178.423 177.584 0.015 0.000 1.330 83 A CA 0.088 52.142 52.037 0.028 0.000 0.804 83 A CB 0.416 19.436 19.000 0.033 0.000 1.135 83 A HN 1.476 nan 8.150 nan 0.000 0.483 84 G N 3.471 112.278 108.800 0.011 0.000 2.591 84 G HA2 -0.260 3.700 3.960 0.000 0.000 0.298 84 G HA3 -0.260 3.700 3.960 0.000 0.000 0.298 84 G C -1.171 173.730 174.900 0.002 0.000 1.195 84 G CA 0.405 45.508 45.100 0.005 0.000 0.989 84 G HN 0.804 nan 8.290 nan 0.000 0.551 85 P HA 0.296 nan 4.420 nan 0.000 0.268 85 P C 0.278 177.573 177.300 -0.009 0.000 1.329 85 P CA 0.142 63.239 63.100 -0.006 0.000 0.899 85 P CB 0.405 32.100 31.700 -0.008 0.000 1.378 86 R N 0.844 121.341 120.500 -0.006 0.000 2.643 86 R HA 0.526 4.866 4.340 0.000 0.000 0.272 86 R C -2.477 173.822 176.300 -0.001 0.000 0.995 86 R CA -2.832 53.261 56.100 -0.012 0.000 1.032 86 R CB -0.809 29.484 30.300 -0.012 0.000 1.126 86 R HN -0.020 nan 8.270 nan 0.000 0.505 87 P HA 0.124 nan 4.420 nan 0.000 0.269 87 P C -0.116 177.212 177.300 0.047 0.000 1.215 87 P CA -0.051 63.059 63.100 0.016 0.000 0.780 87 P CB 0.543 32.231 31.700 -0.019 0.000 0.898 88 R N 0.780 121.343 120.500 0.105 0.000 2.679 88 R HA 0.121 4.461 4.340 0.000 0.000 0.269 88 R C 1.392 177.750 176.300 0.097 0.000 1.076 88 R CA 0.107 56.294 56.100 0.145 0.000 1.160 88 R CB -0.134 30.346 30.300 0.301 0.000 1.054 88 R HN 0.480 nan 8.270 nan 0.000 0.507 89 T N 0.834 115.421 114.554 0.054 0.000 2.746 89 T HA -0.222 4.128 4.350 0.000 0.000 0.267 89 T C 1.710 176.378 174.700 -0.054 0.000 1.039 89 T CA 1.341 63.439 62.100 -0.003 0.000 1.142 89 T CB -0.085 68.773 68.868 -0.016 0.000 0.866 89 T HN 0.566 nan 8.240 nan 0.000 0.444 90 Q N 0.497 120.203 119.800 -0.157 0.000 2.124 90 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 90 Q C 2.511 178.417 176.000 -0.156 0.000 0.977 90 Q CA 1.327 56.933 55.803 -0.328 0.000 0.850 90 Q CB -0.267 27.923 28.738 -0.912 0.000 0.901 90 Q HN 0.565 nan 8.270 nan 0.000 0.429 91 A N 0.664 123.499 122.820 0.025 0.000 1.902 91 A HA -0.170 4.150 4.320 0.000 0.000 0.217 91 A C 1.942 179.607 177.584 0.135 0.000 1.181 91 A CA 1.241 53.379 52.037 0.168 0.000 0.623 91 A CB -0.644 18.516 19.000 0.266 0.000 0.818 91 A HN 0.473 nan 8.150 nan 0.000 0.443 92 L N -0.205 121.062 121.223 0.073 0.000 2.056 92 L HA -0.057 4.283 4.340 0.000 0.000 0.207 92 L C 2.239 179.167 176.870 0.097 0.000 1.078 92 L CA 1.576 56.447 54.840 0.051 0.000 0.749 92 L CB -0.560 41.496 42.059 -0.006 0.000 0.901 92 L HN 0.390 nan 8.230 nan 0.000 0.433 93 L N -0.654 120.594 121.223 0.042 0.000 2.012 93 L HA -0.233 4.107 4.340 0.000 0.000 0.210 93 L C 2.831 179.736 176.870 0.058 0.000 1.073 93 L CA 1.711 56.569 54.840 0.030 0.000 0.748 93 L CB -0.533 41.508 42.059 -0.031 0.000 0.891 93 L HN 0.310 nan 8.230 nan 0.000 0.431 94 R N -0.532 120.001 120.500 0.056 0.000 2.092 94 R HA -0.205 4.135 4.340 0.000 0.000 0.231 94 R C 2.366 178.734 176.300 0.112 0.000 1.119 94 R CA 1.412 57.549 56.100 0.062 0.000 0.970 94 R CB -0.291 30.041 30.300 0.055 0.000 0.864 94 R HN 0.171 nan 8.270 nan 0.000 0.440 95 F N 1.141 121.105 119.950 0.023 0.000 2.095 95 F HA -0.202 4.326 4.527 0.000 0.000 0.298 95 F C 1.738 177.568 175.800 0.049 0.000 1.104 95 F CA 1.632 59.649 58.000 0.030 0.000 1.232 95 F CB -0.186 38.823 39.000 0.015 0.000 0.987 95 F HN -0.018 nan 8.300 nan 0.000 0.475 96 L N -0.541 120.887 121.223 0.343 0.000 2.109 96 L HA -0.128 4.212 4.340 0.000 0.000 0.207 96 L C 2.733 179.685 176.870 0.138 0.000 1.086 96 L CA 0.934 55.931 54.840 0.262 0.000 0.760 96 L CB -1.132 41.044 42.059 0.196 0.000 0.910 96 L HN 0.220 nan 8.230 nan 0.000 0.437 97 A N -0.010 122.858 122.820 0.080 0.000 1.902 97 A HA -0.217 4.103 4.320 0.000 0.000 0.217 97 A C 1.912 179.499 177.584 0.003 0.000 1.181 97 A CA 1.917 53.972 52.037 0.030 0.000 0.623 97 A CB -0.459 18.550 19.000 0.014 0.000 0.818 97 A HN 0.323 nan 8.150 nan 0.000 0.443 98 D N -1.597 118.793 120.400 -0.018 0.000 2.178 98 D HA -0.109 4.531 4.640 0.000 0.000 0.202 98 D C 1.698 177.969 176.300 -0.048 0.000 0.974 98 D CA 1.456 55.420 54.000 -0.059 0.000 0.841 98 D CB -0.390 40.343 40.800 -0.113 0.000 0.953 98 D HN 0.656 nan 8.370 nan 0.000 0.478 99 H N 0.596 119.573 119.070 -0.155 0.000 2.395 99 H HA -0.046 4.510 4.556 0.000 0.000 0.299 99 H C 2.006 177.302 175.328 -0.053 0.000 1.070 99 H CA 1.856 57.831 56.048 -0.121 0.000 1.356 99 H CB -0.027 29.688 29.762 -0.080 0.000 1.401 99 H HN 0.043 nan 8.280 nan 0.000 0.524 100 S N -0.024 115.625 115.700 -0.085 0.000 2.368 100 S HA -0.215 4.256 4.470 0.000 0.000 0.225 100 S C 2.279 176.808 174.600 -0.118 0.000 1.030 100 S CA 1.227 59.355 58.200 -0.121 0.000 0.999 100 S CB -0.303 62.870 63.200 -0.044 0.000 0.844 100 S HN 0.536 nan 8.310 nan 0.000 0.459 101 R N 0.839 121.288 120.500 -0.084 0.000 2.090 101 R HA 0.034 4.374 4.340 0.000 0.000 0.228 101 R C 2.466 178.716 176.300 -0.084 0.000 1.110 101 R CA 1.384 57.441 56.100 -0.072 0.000 0.973 101 R CB -0.640 29.628 30.300 -0.054 0.000 0.869 101 R HN 0.473 nan 8.270 nan 0.000 0.440 102 S N 0.209 115.850 115.700 -0.098 0.000 2.402 102 S HA -0.048 4.422 4.470 0.000 0.000 0.229 102 S C 1.568 176.105 174.600 -0.104 0.000 1.021 102 S CA 0.896 59.046 58.200 -0.084 0.000 0.974 102 S CB -0.005 63.170 63.200 -0.041 0.000 0.800 102 S HN 0.273 nan 8.310 nan 0.000 0.484 103 K N 1.298 121.589 120.400 -0.182 0.000 2.148 103 K HA -0.028 4.292 4.320 0.000 0.000 0.204 103 K C 1.517 178.064 176.600 -0.088 0.000 1.050 103 K CA 1.181 57.373 56.287 -0.159 0.000 0.942 103 K CB -0.676 31.688 32.500 -0.228 0.000 0.724 103 K HN 0.412 nan 8.250 nan 0.000 0.446 104 D N 0.119 120.470 120.400 -0.083 0.000 2.183 104 D HA -0.091 4.549 4.640 0.000 0.000 0.203 104 D C 1.852 178.122 176.300 -0.049 0.000 0.969 104 D CA 1.550 55.515 54.000 -0.058 0.000 0.842 104 D CB -0.248 40.518 40.800 -0.057 0.000 0.957 104 D HN 0.360 nan 8.370 nan 0.000 0.484 105 T N -1.627 112.895 114.554 -0.053 0.000 2.915 105 T HA -0.063 4.287 4.350 0.000 0.000 0.269 105 T C 2.130 176.811 174.700 -0.031 0.000 1.071 105 T CA 0.553 62.624 62.100 -0.049 0.000 1.132 105 T CB -0.545 68.291 68.868 -0.052 0.000 0.878 105 T HN -0.051 nan 8.240 nan 0.000 0.479 106 V N 1.632 121.535 119.914 -0.018 0.000 2.295 106 V HA -0.028 4.092 4.120 0.000 0.000 0.246 106 V C 2.512 178.619 176.094 0.023 0.000 1.049 106 V CA 1.585 63.893 62.300 0.012 0.000 1.024 106 V CB -0.575 31.258 31.823 0.017 0.000 0.648 106 V HN 0.495 nan 8.190 nan 0.000 0.447 107 L N -1.028 120.199 121.223 0.007 0.000 2.592 107 L HA 0.129 4.469 4.340 0.000 0.000 0.227 107 L C 1.056 177.925 176.870 -0.002 0.000 1.127 107 L CA 0.216 55.066 54.840 0.017 0.000 0.884 107 L CB -0.247 41.819 42.059 0.012 0.000 1.065 107 L HN 0.134 nan 8.230 nan 0.000 0.457 108 K N 1.570 121.954 120.400 -0.027 0.000 2.382 108 K HA 0.169 4.489 4.320 0.000 0.000 0.275 108 K C -0.167 176.390 176.600 -0.071 0.000 1.009 108 K CA 0.387 56.641 56.287 -0.055 0.000 0.970 108 K CB 0.617 33.071 32.500 -0.076 0.000 0.934 108 K HN 0.121 nan 8.250 nan 0.000 0.479 109 E N 1.080 121.227 120.200 -0.088 0.000 2.369 109 E HA 0.204 4.554 4.350 0.000 0.000 0.270 109 E C -0.879 175.622 176.600 -0.163 0.000 0.909 109 E CA -1.030 55.303 56.400 -0.112 0.000 0.775 109 E CB 1.976 31.636 29.700 -0.067 0.000 1.270 109 E HN 0.300 nan 8.360 nan 0.000 0.445 110 V N -0.200 119.590 119.914 -0.207 0.000 2.811 110 V HA 0.252 4.372 4.120 0.000 0.000 0.302 110 V C -2.270 173.735 176.094 -0.148 0.000 1.063 110 V CA -1.653 60.476 62.300 -0.285 0.000 1.088 110 V CB -0.299 31.288 31.823 -0.392 0.000 0.982 110 V HN 0.540 nan 8.190 nan 0.000 0.485 111 P HA 0.256 nan 4.420 nan 0.000 0.271 111 P C 0.253 177.570 177.300 0.029 0.000 1.216 111 P CA -0.219 62.874 63.100 -0.011 0.000 0.776 111 P CB 0.722 32.441 31.700 0.032 0.000 0.881 112 E N 1.459 121.676 120.200 0.028 0.000 2.150 112 E HA -0.205 4.145 4.350 0.000 0.000 0.193 112 E C 1.633 178.251 176.600 0.031 0.000 0.985 112 E CA 1.142 57.563 56.400 0.035 0.000 0.814 112 E CB -0.285 29.441 29.700 0.042 0.000 0.752 112 E HN 0.590 nan 8.360 nan 0.000 0.466 113 E N -0.092 120.130 120.200 0.037 0.000 2.274 113 E HA -0.196 4.154 4.350 0.000 0.000 0.194 113 E C 1.729 178.341 176.600 0.020 0.000 0.996 113 E CA 0.591 57.002 56.400 0.019 0.000 0.840 113 E CB -0.558 29.154 29.700 0.020 0.000 0.772 113 E HN 0.465 nan 8.360 nan 0.000 0.491 114 W N 2.166 123.388 121.300 -0.130 0.000 2.409 114 W HA -0.117 4.543 4.660 0.000 0.000 0.299 114 W C 2.047 178.427 176.519 -0.233 0.000 1.203 114 W CA 1.621 58.864 57.345 -0.171 0.000 1.298 114 W CB -0.097 29.246 29.460 -0.196 0.000 1.127 114 W HN -0.121 nan 8.180 nan 0.000 0.528 115 V N 1.240 121.143 119.914 -0.019 0.000 2.343 115 V HA -0.317 3.803 4.120 0.000 0.000 0.247 115 V C 2.379 178.324 176.094 -0.248 0.000 1.051 115 V CA 2.321 64.480 62.300 -0.236 0.000 1.036 115 V CB -1.051 30.654 31.823 -0.197 0.000 0.654 115 V HN 0.180 nan 8.190 nan 0.000 0.451 116 K N 0.276 120.591 120.400 -0.143 0.000 2.148 116 K HA -0.124 4.197 4.320 0.000 0.000 0.204 116 K C 2.155 178.659 176.600 -0.160 0.000 1.050 116 K CA 1.355 57.578 56.287 -0.107 0.000 0.942 116 K CB -0.241 32.227 32.500 -0.053 0.000 0.724 116 K HN 0.450 nan 8.250 nan 0.000 0.446 117 A N 0.764 123.441 122.820 -0.239 0.000 2.015 117 A HA -0.114 4.206 4.320 0.000 0.000 0.219 117 A C 1.711 179.104 177.584 -0.318 0.000 1.163 117 A CA 0.973 52.852 52.037 -0.262 0.000 0.646 117 A CB -0.162 18.661 19.000 -0.295 0.000 0.806 117 A HN 0.321 nan 8.150 nan 0.000 0.448 118 Q N -1.080 118.441 119.800 -0.465 0.000 2.482 118 Q HA 0.134 4.474 4.340 0.000 0.000 0.209 118 Q C 1.201 177.107 176.000 -0.156 0.000 0.961 118 Q CA 0.736 56.311 55.803 -0.380 0.000 0.945 118 Q CB -0.325 28.002 28.738 -0.685 0.000 1.012 118 Q HN 0.983 nan 8.270 nan 0.000 0.515 119 G N 0.873 109.592 108.800 -0.134 0.000 2.143 119 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 119 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 119 G C -0.058 174.836 174.900 -0.010 0.000 0.991 119 G CA 0.036 45.104 45.100 -0.053 0.000 0.689 119 G HN 0.300 nan 8.290 nan 0.000 0.522 120 L N 0.069 121.278 121.223 -0.023 0.000 2.334 120 L HA 0.512 4.852 4.340 0.000 0.000 0.277 120 L C 1.065 177.992 176.870 0.095 0.000 1.075 120 L CA -0.908 53.968 54.840 0.060 0.000 0.804 120 L CB 1.580 43.676 42.059 0.061 0.000 1.174 120 L HN 0.141 nan 8.230 nan 0.000 0.438 121 L N 3.863 125.179 121.223 0.157 0.000 2.407 121 L HA 0.152 4.492 4.340 0.000 0.000 0.282 121 L C 0.436 177.438 176.870 0.221 0.000 1.110 121 L CA -0.034 54.895 54.840 0.149 0.000 0.863 121 L CB 0.568 42.704 42.059 0.127 0.000 1.207 121 L HN 0.649 nan 8.230 nan 0.000 0.454 122 E N 3.848 124.168 120.200 0.199 0.000 2.290 122 E HA 0.284 4.634 4.350 0.000 0.000 0.277 122 E C -1.328 175.368 176.600 0.160 0.000 1.035 122 E CA -0.279 56.289 56.400 0.280 0.000 0.873 122 E CB 1.481 31.348 29.700 0.279 0.000 1.029 122 E HN 0.423 nan 8.360 nan 0.000 0.419 123 V N 4.524 124.511 119.914 0.122 0.000 3.130 123 V HA 0.552 4.672 4.120 0.000 0.000 0.310 123 V C -0.741 175.349 176.094 -0.006 0.000 1.158 123 V CA -0.695 61.629 62.300 0.039 0.000 1.029 123 V CB 2.304 34.121 31.823 -0.010 0.000 1.057 123 V HN 0.751 nan 8.190 nan 0.000 0.436 124 R N 0.832 121.340 120.500 0.013 0.000 2.873 124 R HA 0.687 5.027 4.340 0.000 0.000 0.264 124 R C -0.170 176.157 176.300 0.044 0.000 1.026 124 R CA -0.262 55.860 56.100 0.037 0.000 1.002 124 R CB 2.113 32.470 30.300 0.095 0.000 1.174 124 R HN 0.924 nan 8.270 nan 0.000 0.488 125 S N -0.695 115.056 115.700 0.085 0.000 2.566 125 S HA 0.093 4.563 4.470 0.000 0.000 0.277 125 S C 1.006 175.645 174.600 0.066 0.000 1.150 125 S CA -0.521 57.726 58.200 0.079 0.000 1.032 125 S CB 0.862 64.129 63.200 0.112 0.000 1.157 125 S HN 0.765 nan 8.310 nan 0.000 0.507 126 E N -0.714 119.515 120.200 0.048 0.000 2.274 126 E HA 0.040 4.390 4.350 0.000 0.000 0.194 126 E C 0.091 176.693 176.600 0.003 0.000 0.996 126 E CA 0.198 56.611 56.400 0.022 0.000 0.840 126 E CB -0.055 29.652 29.700 0.012 0.000 0.772 126 E HN 0.484 nan 8.360 nan 0.000 0.491 127 I N 1.734 122.308 120.570 0.006 0.000 2.710 127 I HA -0.115 4.055 4.170 0.000 0.000 0.286 127 I C 1.603 177.608 176.117 -0.187 0.000 1.181 127 I CA 0.602 61.844 61.300 -0.097 0.000 1.430 127 I CB 1.143 39.087 38.000 -0.094 0.000 1.367 127 I HN 0.138 nan 8.210 nan 0.000 0.577 128 S N 4.005 119.571 115.700 -0.222 0.000 2.441 128 S HA 0.056 4.526 4.470 0.000 0.000 0.224 128 S C 0.173 174.597 174.600 -0.293 0.000 1.043 128 S CA -0.033 58.064 58.200 -0.172 0.000 0.948 128 S CB 0.073 63.221 63.200 -0.086 0.000 0.810 128 S HN 0.781 nan 8.310 nan 0.000 0.504 129 D N -1.207 118.924 120.400 -0.448 0.000 2.626 129 D HA 0.435 5.075 4.640 0.000 0.000 0.278 129 D C 0.243 176.297 176.300 -0.410 0.000 1.211 129 D CA -0.991 52.788 54.000 -0.368 0.000 0.903 129 D CB 0.671 41.414 40.800 -0.094 0.000 1.408 129 D HN -0.326 nan 8.370 nan 0.000 0.454 130 K N -0.050 120.331 120.400 -0.032 0.000 2.147 130 K HA -0.041 4.279 4.320 0.000 0.000 0.205 130 K C 1.094 177.754 176.600 0.101 0.000 1.049 130 K CA 1.018 57.393 56.287 0.147 0.000 0.936 130 K CB -0.555 32.065 32.500 0.200 0.000 0.722 130 K HN 0.490 nan 8.250 nan 0.000 0.446 131 N N 0.101 118.821 118.700 0.033 0.000 2.188 131 N HA -0.114 4.626 4.740 0.000 0.000 0.184 131 N C 1.584 177.099 175.510 0.007 0.000 1.018 131 N CA 0.523 53.588 53.050 0.025 0.000 0.858 131 N CB 0.010 38.501 38.487 0.007 0.000 0.989 131 N HN -0.040 nan 8.380 nan 0.000 0.426 132 L N -0.507 120.699 121.223 -0.028 0.000 2.341 132 L HA -0.036 4.305 4.340 0.000 0.000 0.214 132 L C 1.869 178.725 176.870 -0.023 0.000 1.115 132 L CA 0.823 55.637 54.840 -0.042 0.000 0.820 132 L CB -0.375 41.639 42.059 -0.073 0.000 0.944 132 L HN 0.237 nan 8.230 nan 0.000 0.452 133 Y N -0.699 119.527 120.300 -0.123 0.000 2.274 133 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 133 Y C 1.968 177.865 175.900 -0.006 0.000 1.145 133 Y CA 1.257 59.324 58.100 -0.056 0.000 1.203 133 Y CB 0.173 38.649 38.460 0.026 0.000 0.984 133 Y HN 0.064 nan 8.280 nan 0.000 0.533 134 L N -0.417 120.804 121.223 -0.003 0.000 2.552 134 L HA -0.037 4.303 4.340 0.000 0.000 0.227 134 L C 1.617 178.429 176.870 -0.095 0.000 1.146 134 L CA 1.570 56.375 54.840 -0.059 0.000 0.858 134 L CB -0.461 41.623 42.059 0.042 0.000 0.969 134 L HN 0.243 nan 8.230 nan 0.000 0.451 135 T N -2.564 111.932 114.554 -0.096 0.000 2.954 135 T HA 0.226 4.576 4.350 0.000 0.000 0.252 135 T C 0.711 175.356 174.700 -0.091 0.000 0.983 135 T CA -0.246 61.808 62.100 -0.076 0.000 0.941 135 T CB 0.606 69.448 68.868 -0.044 0.000 1.141 135 T HN -0.070 nan 8.240 nan 0.000 0.500 136 R N 2.494 122.925 120.500 -0.115 0.000 2.396 136 R HA 0.290 4.630 4.340 0.000 0.000 0.292 136 R C -2.299 173.914 176.300 -0.144 0.000 1.240 136 R CA -2.134 53.905 56.100 -0.102 0.000 1.270 136 R CB 0.881 31.141 30.300 -0.067 0.000 1.108 136 R HN 0.198 nan 8.270 nan 0.000 0.573 137 P HA -0.117 nan 4.420 nan 0.000 0.222 137 P C 0.619 177.866 177.300 -0.089 0.000 1.153 137 P CA 0.877 63.879 63.100 -0.164 0.000 0.798 137 P CB 0.359 31.972 31.700 -0.145 0.000 0.796 138 D N -0.105 120.256 120.400 -0.064 0.000 2.219 138 D HA -0.145 4.495 4.640 0.000 0.000 0.205 138 D C 1.727 178.013 176.300 -0.023 0.000 0.970 138 D CA 1.043 55.020 54.000 -0.039 0.000 0.851 138 D CB -0.918 39.862 40.800 -0.033 0.000 0.943 138 D HN 0.218 nan 8.370 nan 0.000 0.488 139 M N -0.042 119.544 119.600 -0.023 0.000 2.514 139 M HA 0.169 4.649 4.480 0.000 0.000 0.258 139 M C 2.060 178.377 176.300 0.029 0.000 1.119 139 M CA 0.955 56.253 55.300 -0.003 0.000 1.111 139 M CB 0.412 33.006 32.600 -0.010 0.000 1.390 139 M HN 0.128 nan 8.290 nan 0.000 0.475 140 G N 0.488 109.310 108.800 0.037 0.000 2.880 140 G HA2 -0.049 3.911 3.960 0.000 0.000 0.209 140 G HA3 -0.049 3.911 3.960 0.000 0.000 0.209 140 G C 1.428 176.372 174.900 0.073 0.000 1.157 140 G CA -0.146 45.020 45.100 0.109 0.000 0.779 140 G HN 0.418 nan 8.290 nan 0.000 0.539 141 R N 0.332 120.848 120.500 0.027 0.000 2.317 141 R HA 0.167 4.508 4.340 0.000 0.000 0.208 141 R C 0.494 176.806 176.300 0.019 0.000 0.914 141 R CA -0.097 56.012 56.100 0.015 0.000 1.060 141 R CB 0.044 30.340 30.300 -0.006 0.000 1.015 141 R HN 0.407 nan 8.270 nan 0.000 0.498 142 R N 0.339 120.854 120.500 0.025 0.000 2.673 142 R HA 0.429 4.769 4.340 0.000 0.000 0.281 142 R C -0.924 175.392 176.300 0.027 0.000 0.991 142 R CA -0.861 55.251 56.100 0.021 0.000 0.896 142 R CB 1.273 31.579 30.300 0.010 0.000 1.201 142 R HN -0.149 nan 8.270 nan 0.000 0.457 143 L N 2.174 123.410 121.223 0.022 0.000 2.452 143 L HA 0.263 4.603 4.340 0.000 0.000 0.267 143 L C 1.157 178.033 176.870 0.010 0.000 1.188 143 L CA -0.758 54.093 54.840 0.018 0.000 0.821 143 L CB 0.523 42.585 42.059 0.005 0.000 1.102 143 L HN 0.880 nan 8.230 nan 0.000 0.470 144 C N 0.309 119.616 119.300 0.011 0.000 2.757 144 C HA 0.547 5.007 4.460 0.000 0.000 0.303 144 C C 1.894 176.883 174.990 -0.002 0.000 1.745 144 C CA -0.046 58.976 59.018 0.007 0.000 2.052 144 C CB 0.092 27.840 27.740 0.013 0.000 1.970 144 C HN 0.952 nan 8.230 nan 0.000 0.586 145 A N -0.263 122.556 122.820 -0.002 0.000 1.873 145 A HA -0.030 4.290 4.320 0.000 0.000 0.215 145 A C 1.971 179.549 177.584 -0.011 0.000 1.186 145 A CA 1.915 53.949 52.037 -0.007 0.000 0.616 145 A CB -0.929 18.068 19.000 -0.005 0.000 0.823 145 A HN 0.925 nan 8.150 nan 0.000 0.442 146 E N -0.191 120.004 120.200 -0.008 0.000 2.274 146 E HA 0.099 4.449 4.350 0.000 0.000 0.194 146 E C 2.016 178.601 176.600 -0.025 0.000 0.996 146 E CA 0.913 57.306 56.400 -0.013 0.000 0.840 146 E CB -0.268 29.429 29.700 -0.004 0.000 0.772 146 E HN 0.577 nan 8.360 nan 0.000 0.491 147 A N -0.002 122.802 122.820 -0.026 0.000 1.929 147 A HA -0.088 4.232 4.320 0.000 0.000 0.216 147 A C 2.319 179.860 177.584 -0.071 0.000 1.176 147 A CA 0.942 52.951 52.037 -0.047 0.000 0.628 147 A CB -0.392 18.590 19.000 -0.030 0.000 0.816 147 A HN 0.150 nan 8.150 nan 0.000 0.444 148 V N -0.029 119.855 119.914 -0.049 0.000 2.343 148 V HA -0.215 3.905 4.120 0.000 0.000 0.247 148 V C 2.509 178.568 176.094 -0.058 0.000 1.051 148 V CA 2.359 64.628 62.300 -0.051 0.000 1.036 148 V CB -0.718 31.087 31.823 -0.031 0.000 0.654 148 V HN 0.517 nan 8.190 nan 0.000 0.451 149 E N 0.322 120.493 120.200 -0.047 0.000 2.112 149 E HA 0.001 4.351 4.350 0.000 0.000 0.190 149 E C 2.201 178.768 176.600 -0.055 0.000 0.979 149 E CA 1.213 57.587 56.400 -0.043 0.000 0.814 149 E CB -0.532 29.150 29.700 -0.029 0.000 0.762 149 E HN 0.543 nan 8.360 nan 0.000 0.460 150 A N -0.041 122.740 122.820 -0.065 0.000 2.066 150 A HA -0.063 4.257 4.320 0.000 0.000 0.218 150 A C 1.997 179.510 177.584 -0.119 0.000 1.157 150 A CA 0.695 52.687 52.037 -0.075 0.000 0.670 150 A CB -0.297 18.663 19.000 -0.066 0.000 0.804 150 A HN 0.232 nan 8.150 nan 0.000 0.453 151 L N -0.653 120.473 121.223 -0.161 0.000 2.131 151 L HA 0.038 4.378 4.340 0.000 0.000 0.206 151 L C 2.191 178.972 176.870 -0.149 0.000 1.087 151 L CA 1.722 56.417 54.840 -0.242 0.000 0.767 151 L CB -0.221 41.652 42.059 -0.310 0.000 0.917 151 L HN 0.250 nan 8.230 nan 0.000 0.441 152 K N -1.213 119.129 120.400 -0.096 0.000 2.228 152 K HA 0.059 4.379 4.320 0.000 0.000 0.202 152 K C 1.832 178.405 176.600 -0.045 0.000 1.051 152 K CA 0.896 57.147 56.287 -0.059 0.000 0.960 152 K CB -0.036 32.438 32.500 -0.044 0.000 0.743 152 K HN 0.342 nan 8.250 nan 0.000 0.458 153 A N 0.347 123.138 122.820 -0.048 0.000 2.132 153 A HA -0.018 4.302 4.320 0.000 0.000 0.213 153 A C 1.491 179.057 177.584 -0.029 0.000 1.154 153 A CA 0.709 52.726 52.037 -0.033 0.000 0.753 153 A CB 0.177 19.159 19.000 -0.030 0.000 0.826 153 A HN 0.214 nan 8.150 nan 0.000 0.469 154 Q N -2.124 117.651 119.800 -0.041 0.000 2.179 154 Q HA 0.213 4.553 4.340 0.000 0.000 0.244 154 Q C -0.324 175.666 176.000 -0.017 0.000 0.808 154 Q CA -0.170 55.616 55.803 -0.028 0.000 0.955 154 Q CB 1.014 29.733 28.738 -0.032 0.000 1.141 154 Q HN 0.589 nan 8.270 nan 0.000 0.485 155 C N 0.384 119.666 119.300 -0.029 0.000 2.401 155 C HA 0.519 4.979 4.460 0.000 0.000 0.356 155 C C 0.558 175.558 174.990 0.018 0.000 1.192 155 C CA -0.969 58.052 59.018 0.005 0.000 2.028 155 C CB 1.345 29.079 27.740 -0.011 0.000 2.344 155 C HN 0.068 nan 8.230 nan 0.000 0.525 156 V N 2.635 122.575 119.914 0.043 0.000 2.521 156 V HA 0.368 4.488 4.120 0.000 0.000 0.286 156 V C 0.803 176.917 176.094 0.033 0.000 1.034 156 V CA 0.093 62.415 62.300 0.036 0.000 1.045 156 V CB 0.365 32.214 31.823 0.044 0.000 0.974 156 V HN 1.021 nan 8.190 nan 0.000 0.480 157 A N 4.890 127.722 122.820 0.020 0.000 2.354 157 A HA 0.386 4.707 4.320 0.000 0.000 0.269 157 A C 0.883 178.477 177.584 0.017 0.000 1.109 157 A CA -0.313 51.733 52.037 0.015 0.000 0.800 157 A CB -0.197 18.806 19.000 0.006 0.000 1.045 157 A HN 1.004 nan 8.150 nan 0.000 0.489 158 N N 0.285 118.995 118.700 0.015 0.000 2.667 158 N HA -0.115 4.625 4.740 0.000 0.000 0.263 158 N C -2.534 172.987 175.510 0.019 0.000 1.038 158 N CA 0.752 53.809 53.050 0.012 0.000 0.749 158 N CB -1.082 37.409 38.487 0.007 0.000 0.892 158 N HN 0.551 nan 8.380 nan 0.000 0.546 159 P HA 0.267 nan 4.420 nan 0.000 0.281 159 P C 0.510 177.828 177.300 0.030 0.000 1.264 159 P CA -0.341 62.778 63.100 0.032 0.000 0.824 159 P CB 0.893 32.620 31.700 0.044 0.000 1.092 160 D N -0.648 119.773 120.400 0.035 0.000 2.123 160 D HA -0.006 4.635 4.640 0.000 0.000 0.200 160 D C 0.497 176.827 176.300 0.050 0.000 0.976 160 D CA 1.503 55.530 54.000 0.045 0.000 0.831 160 D CB 0.076 40.903 40.800 0.045 0.000 0.974 160 D HN 0.237 nan 8.370 nan 0.000 0.469 161 V N -0.172 119.767 119.914 0.042 0.000 2.577 161 V HA 0.543 4.663 4.120 0.000 0.000 0.303 161 V C -0.793 175.322 176.094 0.035 0.000 1.042 161 V CA -1.028 61.296 62.300 0.040 0.000 0.872 161 V CB 2.012 33.856 31.823 0.034 0.000 0.998 161 V HN -0.218 nan 8.190 nan 0.000 0.423 162 Q N 3.363 123.184 119.800 0.034 0.000 2.333 162 Q HA 0.682 5.022 4.340 0.000 0.000 0.265 162 Q C -1.244 174.750 176.000 -0.010 0.000 0.989 162 Q CA -0.447 55.376 55.803 0.033 0.000 0.842 162 Q CB 1.952 30.730 28.738 0.066 0.000 1.262 162 Q HN 0.816 nan 8.270 nan 0.000 0.451 163 V N 4.624 124.512 119.914 -0.044 0.000 2.394 163 V HA 0.608 4.728 4.120 0.000 0.000 0.282 163 V C -0.461 175.487 176.094 -0.243 0.000 1.031 163 V CA -0.743 61.503 62.300 -0.089 0.000 0.881 163 V CB 1.508 33.301 31.823 -0.051 0.000 0.982 163 V HN 0.623 nan 8.190 nan 0.000 0.451 164 V N 6.215 125.977 119.914 -0.254 0.000 2.487 164 V HA 0.549 4.670 4.120 0.000 0.000 0.298 164 V C -0.468 175.534 176.094 -0.153 0.000 1.028 164 V CA -0.497 61.547 62.300 -0.427 0.000 0.860 164 V CB 1.795 33.360 31.823 -0.429 0.000 0.991 164 V HN 0.706 nan 8.190 nan 0.000 0.427 165 I N 3.436 123.964 120.570 -0.070 0.000 2.377 165 I HA 0.674 4.844 4.170 0.000 0.000 0.293 165 I C 0.201 176.415 176.117 0.163 0.000 0.987 165 I CA 0.213 61.598 61.300 0.143 0.000 1.185 165 I CB 1.908 40.102 38.000 0.324 0.000 1.341 165 I HN 0.614 nan 8.210 nan 0.000 0.455 166 S N 2.811 118.598 115.700 0.146 0.000 2.549 166 S HA 0.308 4.778 4.470 0.000 0.000 0.280 166 S C 0.412 175.101 174.600 0.149 0.000 1.109 166 S CA -0.707 57.506 58.200 0.023 0.000 0.905 166 S CB 1.123 64.285 63.200 -0.064 0.000 1.081 166 S HN 0.750 nan 8.310 nan 0.000 0.477 167 D N 2.964 123.446 120.400 0.136 0.000 2.149 167 D HA 0.116 4.756 4.640 0.000 0.000 0.201 167 D C 1.438 177.738 176.300 -0.001 0.000 0.972 167 D CA 1.428 55.486 54.000 0.097 0.000 0.835 167 D CB -1.138 39.701 40.800 0.064 0.000 0.966 167 D HN 0.979 nan 8.370 nan 0.000 0.476 168 G N 1.514 110.278 108.800 -0.060 0.000 2.629 168 G HA2 -0.349 3.611 3.960 0.000 0.000 0.313 168 G HA3 -0.349 3.611 3.960 0.000 0.000 0.313 168 G C 0.760 175.698 174.900 0.064 0.000 1.217 168 G CA 0.663 45.790 45.100 0.044 0.000 0.994 168 G HN 0.398 nan 8.290 nan 0.000 0.549 169 L N 0.788 122.107 121.223 0.161 0.000 2.585 169 L HA 0.509 4.849 4.340 0.000 0.000 0.226 169 L C 1.087 178.005 176.870 0.081 0.000 1.113 169 L CA 0.924 55.875 54.840 0.184 0.000 0.876 169 L CB 0.607 42.776 42.059 0.183 0.000 1.072 169 L HN 0.442 nan 8.230 nan 0.000 0.468 170 S N -1.652 114.070 115.700 0.038 0.000 2.750 170 S HA 0.232 4.702 4.470 0.000 0.000 0.276 170 S C 0.710 175.291 174.600 -0.032 0.000 1.165 170 S CA -0.495 57.703 58.200 -0.002 0.000 1.047 170 S CB 1.352 64.551 63.200 -0.003 0.000 1.056 170 S HN 0.041 nan 8.310 nan 0.000 0.481 171 T N 3.292 117.804 114.554 -0.071 0.000 2.821 171 T HA -0.075 4.275 4.350 0.000 0.000 0.267 171 T C 1.041 175.646 174.700 -0.157 0.000 1.046 171 T CA 1.395 63.418 62.100 -0.127 0.000 1.139 171 T CB -0.284 68.483 68.868 -0.168 0.000 0.871 171 T HN 0.598 nan 8.240 nan 0.000 0.454 172 D N 1.438 121.763 120.400 -0.126 0.000 2.218 172 D HA -0.000 4.640 4.640 0.000 0.000 0.204 172 D C 2.226 178.476 176.300 -0.083 0.000 0.976 172 D CA 0.964 54.891 54.000 -0.121 0.000 0.853 172 D CB -0.385 40.358 40.800 -0.095 0.000 0.939 172 D HN 0.407 nan 8.370 nan 0.000 0.481 173 A N 0.778 123.567 122.820 -0.052 0.000 1.933 173 A HA -0.118 4.202 4.320 0.000 0.000 0.218 173 A C 2.204 179.804 177.584 0.027 0.000 1.175 173 A CA 1.292 53.324 52.037 -0.008 0.000 0.628 173 A CB -0.642 18.364 19.000 0.011 0.000 0.814 173 A HN 0.442 nan 8.150 nan 0.000 0.444 174 I N -4.504 116.071 120.570 0.008 0.000 3.783 174 I HA 0.096 4.266 4.170 0.000 0.000 0.310 174 I C 1.650 177.787 176.117 0.032 0.000 1.274 174 I CA 1.194 62.538 61.300 0.073 0.000 1.294 174 I CB -0.092 37.973 38.000 0.108 0.000 1.051 174 I HN 0.001 nan 8.210 nan 0.000 0.435 175 T N 0.812 115.271 114.554 -0.158 0.000 2.852 175 T HA 0.064 4.415 4.350 0.000 0.000 0.256 175 T C 2.006 176.710 174.700 0.007 0.000 1.038 175 T CA 1.229 63.158 62.100 -0.286 0.000 1.141 175 T CB -0.147 68.393 68.868 -0.547 0.000 0.869 175 T HN 0.180 nan 8.240 nan 0.000 0.439 176 V N 2.757 122.672 119.914 0.002 0.000 2.379 176 V HA -0.096 4.024 4.120 0.000 0.000 0.245 176 V C 2.236 178.393 176.094 0.105 0.000 1.044 176 V CA 1.355 63.684 62.300 0.049 0.000 1.036 176 V CB -0.500 31.335 31.823 0.019 0.000 0.664 176 V HN 0.449 nan 8.190 nan 0.000 0.453 177 N N -1.234 117.539 118.700 0.122 0.000 2.415 177 N HA -0.066 4.674 4.740 0.000 0.000 0.176 177 N C 1.632 177.237 175.510 0.158 0.000 1.042 177 N CA 0.675 53.799 53.050 0.124 0.000 0.902 177 N CB -0.240 38.311 38.487 0.106 0.000 0.986 177 N HN 0.556 nan 8.380 nan 0.000 0.447 178 Y N 2.500 122.868 120.300 0.113 0.000 2.014 178 Y HA -0.220 4.331 4.550 0.000 0.000 0.272 178 Y C 1.851 177.799 175.900 0.081 0.000 1.164 178 Y CA 1.785 59.965 58.100 0.132 0.000 1.114 178 Y CB -0.124 38.496 38.460 0.266 0.000 0.961 178 Y HN -0.023 nan 8.280 nan 0.000 0.489 179 E N 0.213 120.534 120.200 0.201 0.000 2.533 179 E HA -0.151 4.199 4.350 0.000 0.000 0.201 179 E C 1.286 177.884 176.600 -0.003 0.000 1.097 179 E CA 0.799 57.239 56.400 0.066 0.000 0.887 179 E CB 0.006 29.789 29.700 0.139 0.000 0.855 179 E HN 0.697 nan 8.360 nan 0.000 0.540 180 E N -0.653 119.540 120.200 -0.011 0.000 2.474 180 E HA 0.033 4.383 4.350 0.000 0.000 0.215 180 E C 1.606 178.180 176.600 -0.044 0.000 0.867 180 E CA -0.077 56.314 56.400 -0.015 0.000 1.135 180 E CB 0.468 30.178 29.700 0.017 0.000 1.147 180 E HN 0.106 nan 8.360 nan 0.000 0.534 181 I N 0.232 120.760 120.570 -0.070 0.000 2.729 181 I HA 0.007 4.177 4.170 0.000 0.000 0.256 181 I C 1.880 177.916 176.117 -0.135 0.000 1.115 181 I CA 0.514 61.767 61.300 -0.079 0.000 1.446 181 I CB 0.216 38.191 38.000 -0.041 0.000 1.176 181 I HN 0.093 nan 8.210 nan 0.000 0.446 182 L N 1.270 122.338 121.223 -0.259 0.000 2.044 182 L HA 0.074 4.414 4.340 0.000 0.000 0.205 182 L C -0.710 176.034 176.870 -0.210 0.000 1.075 182 L CA 1.748 56.407 54.840 -0.301 0.000 0.747 182 L CB -1.393 40.305 42.059 -0.601 0.000 0.903 182 L HN 0.135 nan 8.230 nan 0.000 0.435 183 P HA -0.086 nan 4.420 nan 0.000 0.216 183 P C -1.431 175.822 177.300 -0.078 0.000 1.150 183 P CA 1.527 64.557 63.100 -0.117 0.000 0.837 183 P CB -0.954 30.689 31.700 -0.096 0.000 0.786 184 P HA -0.042 nan 4.420 nan 0.000 0.225 184 P C 1.490 178.761 177.300 -0.048 0.000 1.156 184 P CA 0.500 63.569 63.100 -0.050 0.000 0.787 184 P CB -0.311 31.363 31.700 -0.043 0.000 0.802 185 L N -1.328 119.859 121.223 -0.061 0.000 2.056 185 L HA -0.068 4.272 4.340 0.000 0.000 0.207 185 L C 1.991 178.836 176.870 -0.042 0.000 1.078 185 L CA 2.058 56.868 54.840 -0.051 0.000 0.749 185 L CB -1.073 40.950 42.059 -0.061 0.000 0.901 185 L HN -0.133 nan 8.230 nan 0.000 0.433 186 M N -0.483 119.087 119.600 -0.050 0.000 2.175 186 M HA -0.023 4.457 4.480 0.000 0.000 0.264 186 M C 2.391 178.676 176.300 -0.025 0.000 1.063 186 M CA 1.582 56.861 55.300 -0.035 0.000 1.119 186 M CB -1.790 30.786 32.600 -0.040 0.000 1.377 186 M HN 0.421 nan 8.290 nan 0.000 0.415 187 A N -0.024 122.779 122.820 -0.029 0.000 1.968 187 A HA 0.096 4.416 4.320 0.000 0.000 0.217 187 A C 2.421 179.995 177.584 -0.017 0.000 1.169 187 A CA 1.683 53.708 52.037 -0.021 0.000 0.638 187 A CB -1.241 17.745 19.000 -0.023 0.000 0.812 187 A HN 0.498 nan 8.150 nan 0.000 0.446 188 G N -0.188 108.600 108.800 -0.019 0.000 2.394 188 G HA2 -0.084 3.876 3.960 0.000 0.000 0.215 188 G HA3 -0.084 3.876 3.960 0.000 0.000 0.215 188 G C 1.512 176.407 174.900 -0.009 0.000 1.165 188 G CA 0.915 46.006 45.100 -0.015 0.000 0.784 188 G HN 0.419 nan 8.290 nan 0.000 0.535 189 L N 0.615 121.833 121.223 -0.008 0.000 2.156 189 L HA 0.002 4.342 4.340 0.000 0.000 0.208 189 L C 2.842 179.713 176.870 0.002 0.000 1.095 189 L CA 1.627 56.466 54.840 -0.002 0.000 0.770 189 L CB -0.156 41.903 42.059 -0.000 0.000 0.914 189 L HN 0.368 nan 8.230 nan 0.000 0.439 190 K N -0.654 119.745 120.400 -0.001 0.000 2.365 190 K HA -0.068 4.252 4.320 0.000 0.000 0.197 190 K C 0.951 177.551 176.600 0.000 0.000 1.042 190 K CA 0.239 56.527 56.287 0.001 0.000 0.987 190 K CB -0.063 32.437 32.500 0.000 0.000 0.779 190 K HN -0.003 nan 8.250 nan 0.000 0.484 191 Q N 1.833 121.632 119.800 -0.002 0.000 2.465 191 Q HA 0.227 4.568 4.340 0.000 0.000 0.237 191 Q C -0.635 175.365 176.000 -0.001 0.000 1.288 191 Q CA 0.513 56.314 55.803 -0.003 0.000 0.888 191 Q CB 0.023 28.758 28.738 -0.005 0.000 1.570 191 Q HN 0.436 nan 8.270 nan 0.000 0.532 192 A N 3.450 126.270 122.820 0.001 0.000 1.837 192 A HA 0.080 4.400 4.320 0.000 0.000 0.245 192 A C 0.750 178.336 177.584 0.003 0.000 1.223 192 A CA 0.899 52.938 52.037 0.002 0.000 0.759 192 A CB -1.886 17.114 19.000 0.001 0.000 1.147 192 A HN 1.276 nan 8.150 nan 0.000 0.305 193 G N -1.634 107.169 108.800 0.005 0.000 3.209 193 G HA2 0.345 4.305 3.960 0.000 0.000 0.686 193 G HA3 0.345 4.305 3.960 0.000 0.000 0.686 193 G C -1.069 173.837 174.900 0.010 0.000 1.065 193 G CA -0.225 44.879 45.100 0.007 0.000 0.812 193 G HN 1.959 nan 8.290 nan 0.000 0.573 194 L N 2.278 123.509 121.223 0.013 0.000 2.555 194 L HA 0.493 4.833 4.340 0.000 0.000 0.264 194 L C 0.470 177.351 176.870 0.019 0.000 0.972 194 L CA -0.783 54.066 54.840 0.016 0.000 0.876 194 L CB 1.397 43.468 42.059 0.020 0.000 1.216 194 L HN 0.649 nan 8.230 nan 0.000 0.415 195 K N 2.938 123.348 120.400 0.017 0.000 2.524 195 K HA 0.415 4.735 4.320 0.000 0.000 0.279 195 K C -0.825 175.789 176.600 0.024 0.000 0.993 195 K CA 0.278 56.576 56.287 0.019 0.000 1.030 195 K CB 0.636 33.146 32.500 0.017 0.000 0.891 195 K HN 0.507 nan 8.250 nan 0.000 0.488 196 V N 0.436 120.366 119.914 0.028 0.000 2.962 196 V HA -0.083 4.037 4.120 0.000 0.000 0.431 196 V C -0.157 175.960 176.094 0.037 0.000 0.691 196 V CA -0.037 62.280 62.300 0.029 0.000 1.960 196 V CB 0.102 31.938 31.823 0.021 0.000 2.453 196 V HN 1.059 nan 8.190 nan 0.000 0.486 197 G N 2.814 111.642 108.800 0.046 0.000 2.471 197 G HA2 0.795 4.755 3.960 0.000 0.000 0.332 197 G HA3 0.795 4.755 3.960 0.000 0.000 0.332 197 G C 0.034 174.981 174.900 0.078 0.000 1.176 197 G CA 0.084 45.225 45.100 0.068 0.000 0.949 197 G HN 1.456 nan 8.290 nan 0.000 0.488 198 T N 0.327 114.945 114.554 0.107 0.000 2.832 198 T HA 0.515 4.865 4.350 0.000 0.000 0.296 198 T C -2.280 172.529 174.700 0.182 0.000 0.968 198 T CA -1.350 60.822 62.100 0.121 0.000 1.107 198 T CB 1.590 70.527 68.868 0.115 0.000 0.916 198 T HN 0.347 nan 8.240 nan 0.000 0.517 199 P HA 0.398 nan 4.420 nan 0.000 0.275 199 P C -0.897 176.527 177.300 0.207 0.000 1.228 199 P CA -0.492 62.656 63.100 0.080 0.000 0.786 199 P CB 0.347 32.083 31.700 0.059 0.000 0.927 200 F N -0.136 119.880 119.950 0.110 0.000 2.626 200 F HA 0.655 5.182 4.527 0.000 0.000 0.311 200 F C -1.641 174.271 175.800 0.187 0.000 1.088 200 F CA -1.780 56.296 58.000 0.126 0.000 0.949 200 F CB 1.212 40.258 39.000 0.077 0.000 1.322 200 F HN 0.157 nan 8.300 nan 0.000 0.461 201 F N 2.857 122.952 119.950 0.243 0.000 2.385 201 F HA 0.701 5.228 4.527 0.000 0.000 0.360 201 F C -1.199 174.715 175.800 0.189 0.000 1.122 201 F CA -0.957 57.124 58.000 0.136 0.000 1.090 201 F CB 1.217 40.267 39.000 0.084 0.000 1.150 201 F HN 0.418 nan 8.300 nan 0.000 0.472 202 V N 7.599 127.222 119.914 -0.485 0.000 2.385 202 V HA 0.324 4.444 4.120 0.000 0.000 0.269 202 V C 0.278 175.784 176.094 -0.978 0.000 1.043 202 V CA -0.588 61.437 62.300 -0.459 0.000 0.906 202 V CB 0.980 32.730 31.823 -0.120 0.000 0.995 202 V HN 0.723 nan 8.190 nan 0.000 0.467 203 R N 3.707 123.730 120.500 -0.796 0.000 2.441 203 R HA 0.301 4.641 4.340 0.000 0.000 0.284 203 R C -0.565 175.516 176.300 -0.365 0.000 1.070 203 R CA -0.324 55.354 56.100 -0.704 0.000 1.047 203 R CB 0.213 30.270 30.300 -0.405 0.000 1.016 203 R HN 0.682 nan 8.270 nan 0.000 0.477 204 Y N -0.768 119.337 120.300 -0.324 0.000 3.078 204 Y HA -0.219 4.331 4.550 0.000 0.000 0.202 204 Y C 0.329 176.170 175.900 -0.098 0.000 1.322 204 Y CA 0.852 58.705 58.100 -0.412 0.000 1.118 204 Y CB -1.826 36.526 38.460 -0.180 0.000 1.343 204 Y HN 0.764 nan 8.280 nan 0.000 0.499 205 G N 1.084 109.871 108.800 -0.021 0.000 2.356 205 G HA2 0.746 4.706 3.960 0.000 0.000 0.322 205 G HA3 0.746 4.706 3.960 0.000 0.000 0.322 205 G C -0.188 174.826 174.900 0.190 0.000 1.125 205 G CA -1.157 43.994 45.100 0.085 0.000 0.885 205 G HN 0.222 nan 8.290 nan 0.000 0.467 206 R N 1.762 122.356 120.500 0.157 0.000 2.787 206 R HA 0.366 4.706 4.340 0.000 0.000 0.271 206 R C 0.928 177.223 176.300 -0.009 0.000 0.993 206 R CA -0.957 55.193 56.100 0.084 0.000 0.993 206 R CB 1.805 32.130 30.300 0.041 0.000 1.155 206 R HN 0.285 nan 8.270 nan 0.000 0.486 207 V N 1.812 121.664 119.914 -0.105 0.000 2.324 207 V HA -0.275 3.846 4.120 0.000 0.000 0.250 207 V C 1.909 177.937 176.094 -0.110 0.000 1.060 207 V CA 1.820 64.000 62.300 -0.200 0.000 1.042 207 V CB -0.472 31.038 31.823 -0.522 0.000 0.650 207 V HN 0.691 nan 8.190 nan 0.000 0.450 208 K N -0.604 119.747 120.400 -0.082 0.000 2.515 208 K HA 0.004 4.324 4.320 0.000 0.000 0.196 208 K C 1.867 178.461 176.600 -0.010 0.000 1.038 208 K CA 0.751 57.012 56.287 -0.042 0.000 0.967 208 K CB -0.227 32.250 32.500 -0.038 0.000 0.780 208 K HN 0.454 nan 8.250 nan 0.000 0.483 209 I N 1.777 122.348 120.570 0.002 0.000 2.830 209 I HA -0.219 3.951 4.170 0.000 0.000 0.263 209 I C 2.134 178.276 176.117 0.041 0.000 1.230 209 I CA 1.052 62.368 61.300 0.027 0.000 1.480 209 I CB 0.062 38.088 38.000 0.043 0.000 1.095 209 I HN 0.229 nan 8.210 nan 0.000 0.455 210 E N -0.345 119.874 120.200 0.032 0.000 2.427 210 E HA -0.192 4.158 4.350 0.000 0.000 0.196 210 E C 1.023 177.646 176.600 0.038 0.000 1.028 210 E CA 0.690 57.118 56.400 0.046 0.000 0.864 210 E CB -0.134 29.591 29.700 0.041 0.000 0.813 210 E HN 0.425 nan 8.360 nan 0.000 0.514 211 D N 1.440 121.855 120.400 0.024 0.000 2.149 211 D HA -0.178 4.462 4.640 0.000 0.000 0.201 211 D C 1.895 178.205 176.300 0.017 0.000 0.972 211 D CA 1.028 55.037 54.000 0.016 0.000 0.835 211 D CB -0.201 40.603 40.800 0.008 0.000 0.966 211 D HN 0.339 nan 8.370 nan 0.000 0.476 212 Q N 0.116 119.930 119.800 0.023 0.000 2.123 212 Q HA -0.040 4.300 4.340 0.000 0.000 0.199 212 Q C 2.245 178.265 176.000 0.033 0.000 0.966 212 Q CA 0.603 56.420 55.803 0.022 0.000 0.845 212 Q CB 0.032 28.783 28.738 0.021 0.000 0.907 212 Q HN 0.246 nan 8.270 nan 0.000 0.439 213 I N 0.268 120.876 120.570 0.063 0.000 2.286 213 I HA -0.186 3.984 4.170 0.000 0.000 0.248 213 I C 2.244 178.407 176.117 0.076 0.000 1.115 213 I CA 1.101 62.463 61.300 0.104 0.000 1.392 213 I CB -0.443 37.678 38.000 0.202 0.000 1.065 213 I HN 0.330 nan 8.210 nan 0.000 0.418 214 G N 0.077 108.905 108.800 0.047 0.000 2.408 214 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 214 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 214 G C 1.564 176.463 174.900 -0.002 0.000 1.150 214 G CA 0.457 45.567 45.100 0.016 0.000 0.776 214 G HN 0.392 nan 8.290 nan 0.000 0.542 215 E N -0.150 120.050 120.200 0.000 0.000 2.051 215 E HA 0.035 4.385 4.350 0.000 0.000 0.189 215 E C 2.546 179.143 176.600 -0.004 0.000 0.979 215 E CA 0.266 56.662 56.400 -0.008 0.000 0.803 215 E CB -0.058 29.638 29.700 -0.006 0.000 0.761 215 E HN 0.421 nan 8.360 nan 0.000 0.451 216 I N 1.068 121.639 120.570 0.001 0.000 2.142 216 I HA -0.270 3.900 4.170 0.000 0.000 0.240 216 I C 2.217 178.331 176.117 -0.005 0.000 1.078 216 I CA 1.181 62.477 61.300 -0.006 0.000 1.343 216 I CB -0.086 37.906 38.000 -0.014 0.000 1.046 216 I HN 0.110 nan 8.210 nan 0.000 0.405 217 L N 0.155 121.384 121.223 0.010 0.000 2.509 217 L HA 0.150 4.490 4.340 0.000 0.000 0.222 217 L C 1.415 178.293 176.870 0.013 0.000 1.123 217 L CA 0.538 55.388 54.840 0.018 0.000 0.856 217 L CB -0.357 41.736 42.059 0.056 0.000 0.985 217 L HN 0.522 nan 8.230 nan 0.000 0.456 218 G N 0.780 109.582 108.800 0.003 0.000 2.176 218 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 218 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 218 G C 0.357 175.247 174.900 -0.017 0.000 1.024 218 G CA 0.122 45.215 45.100 -0.011 0.000 0.755 218 G HN 0.492 nan 8.290 nan 0.000 0.507 219 A N -0.807 122.008 122.820 -0.009 0.000 2.440 219 A HA 0.704 5.025 4.320 0.000 0.000 0.251 219 A C 1.277 178.823 177.584 -0.063 0.000 1.089 219 A CA 1.176 53.207 52.037 -0.009 0.000 0.779 219 A CB 0.587 19.600 19.000 0.023 0.000 1.022 219 A HN 0.370 nan 8.150 nan 0.000 0.492 220 K N 0.977 121.342 120.400 -0.057 0.000 2.098 220 K HA 0.176 4.497 4.320 0.000 0.000 0.203 220 K C -0.102 176.434 176.600 -0.106 0.000 1.051 220 K CA 1.132 57.341 56.287 -0.130 0.000 0.957 220 K CB 0.185 32.683 32.500 -0.004 0.000 0.738 220 K HN 0.465 nan 8.250 nan 0.000 0.447 221 V N 1.242 121.166 119.914 0.017 0.000 2.525 221 V HA 0.330 4.451 4.120 0.000 0.000 0.299 221 V C -1.300 174.821 176.094 0.044 0.000 1.034 221 V CA -1.026 61.315 62.300 0.068 0.000 0.863 221 V CB 2.006 33.902 31.823 0.122 0.000 0.999 221 V HN -0.214 nan 8.190 nan 0.000 0.423 222 V N 6.588 126.528 119.914 0.044 0.000 2.357 222 V HA 0.553 4.673 4.120 0.000 0.000 0.284 222 V C -0.144 175.978 176.094 0.046 0.000 1.018 222 V CA -0.522 61.801 62.300 0.039 0.000 0.841 222 V CB 1.479 33.326 31.823 0.039 0.000 0.991 222 V HN 0.795 nan 8.190 nan 0.000 0.437 223 I N 3.422 124.009 120.570 0.029 0.000 2.404 223 I HA 0.778 4.949 4.170 0.000 0.000 0.293 223 I C -0.938 175.193 176.117 0.024 0.000 0.992 223 I CA -0.797 60.524 61.300 0.035 0.000 1.149 223 I CB 1.733 39.746 38.000 0.022 0.000 1.315 223 I HN 0.521 nan 8.210 nan 0.000 0.446 224 L N 7.572 128.837 121.223 0.070 0.000 2.345 224 L HA 0.511 4.852 4.340 0.000 0.000 0.274 224 L C -1.110 175.830 176.870 0.117 0.000 0.999 224 L CA -0.306 54.581 54.840 0.079 0.000 0.849 224 L CB 1.267 43.391 42.059 0.108 0.000 1.220 224 L HN 0.653 nan 8.230 nan 0.000 0.422 225 L N 6.072 127.343 121.223 0.080 0.000 2.342 225 L HA 0.495 4.835 4.340 0.000 0.000 0.285 225 L C -0.280 176.669 176.870 0.131 0.000 1.095 225 L CA -0.322 54.577 54.840 0.098 0.000 0.843 225 L CB 1.015 43.125 42.059 0.086 0.000 1.201 225 L HN 0.451 nan 8.230 nan 0.000 0.445 226 V N 2.694 122.702 119.914 0.157 0.000 2.841 226 V HA 0.696 4.816 4.120 0.000 0.000 0.310 226 V C 0.284 176.468 176.094 0.151 0.000 1.090 226 V CA -0.389 62.007 62.300 0.160 0.000 0.930 226 V CB 2.248 34.177 31.823 0.177 0.000 1.014 226 V HN 0.714 nan 8.190 nan 0.000 0.425 227 G N 4.973 113.844 108.800 0.117 0.000 2.354 227 G HA2 0.413 4.374 3.960 0.000 0.000 0.266 227 G HA3 0.413 4.374 3.960 0.000 0.000 0.266 227 G C -0.027 174.938 174.900 0.108 0.000 1.242 227 G CA -0.149 45.006 45.100 0.091 0.000 0.923 227 G HN 0.949 nan 8.290 nan 0.000 0.476 228 E N 2.826 123.087 120.200 0.102 0.000 2.345 228 E HA 0.228 4.578 4.350 0.000 0.000 0.259 228 E C 0.367 177.011 176.600 0.073 0.000 1.117 228 E CA -0.928 55.536 56.400 0.107 0.000 0.913 228 E CB 1.033 30.797 29.700 0.107 0.000 1.057 228 E HN 0.543 nan 8.360 nan 0.000 0.432 229 R N 1.635 122.179 120.500 0.074 0.000 2.583 229 R HA 0.101 4.442 4.340 0.000 0.000 0.274 229 R C -2.249 174.071 176.300 0.032 0.000 0.998 229 R CA -1.021 55.114 56.100 0.059 0.000 1.081 229 R CB -0.687 29.647 30.300 0.058 0.000 0.940 229 R HN 0.399 nan 8.270 nan 0.000 0.413 230 P HA 0.161 nan 4.420 nan 0.000 0.275 230 P C 0.019 177.316 177.300 -0.006 0.000 1.227 230 P CA -0.205 62.891 63.100 -0.006 0.000 0.781 230 P CB 0.837 32.529 31.700 -0.012 0.000 0.906 231 G N 1.198 109.982 108.800 -0.028 0.000 2.563 231 G HA2 0.222 4.182 3.960 0.000 0.000 0.283 231 G HA3 0.222 4.182 3.960 0.000 0.000 0.283 231 G C 0.690 175.568 174.900 -0.037 0.000 1.309 231 G CA -0.593 44.491 45.100 -0.027 0.000 1.022 231 G HN 0.489 nan 8.290 nan 0.000 0.501 232 L N -0.041 121.148 121.223 -0.058 0.000 2.005 232 L HA 0.203 4.543 4.340 0.000 0.000 0.207 232 L C 2.442 179.252 176.870 -0.100 0.000 1.072 232 L CA 2.746 57.524 54.840 -0.105 0.000 0.744 232 L CB -0.560 41.364 42.059 -0.224 0.000 0.895 232 L HN 0.553 nan 8.230 nan 0.000 0.433 233 G N -1.517 107.233 108.800 -0.083 0.000 3.126 233 G HA2 0.114 4.074 3.960 0.000 0.000 0.224 233 G HA3 0.114 4.074 3.960 0.000 0.000 0.224 233 G C 0.166 175.034 174.900 -0.052 0.000 1.142 233 G CA 0.090 45.152 45.100 -0.063 0.000 0.759 233 G HN 0.344 nan 8.290 nan 0.000 0.550 234 Q N -0.080 119.680 119.800 -0.066 0.000 2.340 234 Q HA 0.460 4.801 4.340 0.000 0.000 0.276 234 Q C -1.383 174.552 176.000 -0.108 0.000 1.048 234 Q CA -0.542 55.206 55.803 -0.092 0.000 0.832 234 Q CB 1.560 30.227 28.738 -0.118 0.000 1.373 234 Q HN -0.063 nan 8.270 nan 0.000 0.409 235 S N 2.268 117.900 115.700 -0.112 0.000 2.847 235 S HA 0.090 4.560 4.470 0.000 0.000 0.254 235 S C 0.104 174.639 174.600 -0.109 0.000 1.039 235 S CA 0.351 58.493 58.200 -0.097 0.000 1.113 235 S CB 0.332 63.490 63.200 -0.070 0.000 1.092 235 S HN 0.642 nan 8.310 nan 0.000 0.620 236 E N 0.524 120.630 120.200 -0.156 0.000 2.437 236 E HA 0.285 4.635 4.350 0.000 0.000 0.195 236 E C 0.013 176.530 176.600 -0.138 0.000 1.029 236 E CA -0.213 56.117 56.400 -0.116 0.000 0.948 236 E CB 0.383 30.046 29.700 -0.062 0.000 1.082 236 E HN 0.206 nan 8.360 nan 0.000 0.456 237 S N 1.372 116.936 115.700 -0.227 0.000 2.474 237 S HA 0.300 4.770 4.470 0.000 0.000 0.276 237 S C -0.436 174.183 174.600 0.031 0.000 1.227 237 S CA -0.672 57.448 58.200 -0.132 0.000 1.050 237 S CB 0.457 63.550 63.200 -0.179 0.000 0.939 237 S HN 0.435 nan 8.310 nan 0.000 0.490 238 L N 4.543 125.827 121.223 0.100 0.000 2.331 238 L HA 0.659 5.000 4.340 0.000 0.000 0.275 238 L C -0.293 176.614 176.870 0.062 0.000 1.022 238 L CA -0.172 54.717 54.840 0.083 0.000 0.812 238 L CB 2.011 44.121 42.059 0.085 0.000 1.257 238 L HN 0.584 nan 8.230 nan 0.000 0.435 239 S N 2.306 118.037 115.700 0.052 0.000 2.536 239 S HA 0.470 4.940 4.470 0.000 0.000 0.298 239 S C -1.348 173.206 174.600 -0.077 0.000 1.083 239 S CA -0.540 57.628 58.200 -0.053 0.000 0.995 239 S CB 1.595 64.758 63.200 -0.062 0.000 1.058 239 S HN 0.742 nan 8.310 nan 0.000 0.488 240 C N 4.311 123.482 119.300 -0.216 0.000 2.351 240 C HA 0.766 5.227 4.460 0.000 0.000 0.326 240 C C -1.559 173.240 174.990 -0.319 0.000 1.272 240 C CA -0.568 58.364 59.018 -0.143 0.000 1.650 240 C CB -1.065 26.629 27.740 -0.077 0.000 2.257 240 C HN 0.836 nan 8.230 nan 0.000 0.505 241 Y N 3.875 124.190 120.300 0.025 0.000 2.376 241 Y HA 0.661 5.211 4.550 0.000 0.000 0.340 241 Y C 0.382 176.297 175.900 0.025 0.000 0.965 241 Y CA -0.321 57.795 58.100 0.026 0.000 1.078 241 Y CB 1.841 40.318 38.460 0.028 0.000 1.193 241 Y HN 0.947 nan 8.280 nan 0.000 0.452 242 A N 2.743 125.659 122.820 0.159 0.000 2.398 242 A HA 0.854 5.174 4.320 0.000 0.000 0.301 242 A C -1.461 176.190 177.584 0.112 0.000 1.041 242 A CA -0.747 51.355 52.037 0.109 0.000 0.711 242 A CB 0.843 19.884 19.000 0.069 0.000 1.240 242 A HN 0.626 nan 8.150 nan 0.000 0.420 243 V N 0.022 119.998 119.914 0.104 0.000 2.656 243 V HA 0.599 4.719 4.120 0.000 0.000 0.307 243 V C -0.667 175.502 176.094 0.126 0.000 1.051 243 V CA -0.902 61.462 62.300 0.108 0.000 0.893 243 V CB 1.254 33.123 31.823 0.077 0.000 0.999 243 V HN 0.877 nan 8.190 nan 0.000 0.426 244 Y N 3.248 123.566 120.300 0.031 0.000 2.404 244 Y HA 0.466 5.017 4.550 0.000 0.000 0.344 244 Y C 1.130 177.045 175.900 0.025 0.000 0.995 244 Y CA 0.938 59.054 58.100 0.026 0.000 1.201 244 Y CB 0.824 39.297 38.460 0.021 0.000 1.151 244 Y HN 1.177 nan 8.280 nan 0.000 0.517 245 S N 6.698 122.075 115.700 -0.539 0.000 3.310 245 S HA -0.127 4.344 4.470 0.000 0.000 0.381 245 S C -2.535 171.959 174.600 -0.177 0.000 0.908 245 S CA -0.197 57.739 58.200 -0.441 0.000 1.333 245 S CB -0.951 61.834 63.200 -0.692 0.000 0.931 245 S HN 0.719 nan 8.310 nan 0.000 0.570 246 P HA 0.596 nan 4.420 nan 0.000 0.276 246 P C -0.264 177.020 177.300 -0.026 0.000 1.244 246 P CA -0.464 62.618 63.100 -0.029 0.000 0.801 246 P CB 0.757 32.455 31.700 -0.004 0.000 1.006 247 R N 0.951 121.446 120.500 -0.009 0.000 2.604 247 R HA 0.426 4.766 4.340 0.000 0.000 0.281 247 R C 1.313 177.613 176.300 -0.000 0.000 1.020 247 R CA -0.432 55.664 56.100 -0.007 0.000 0.899 247 R CB 1.060 31.356 30.300 -0.006 0.000 1.205 247 R HN 0.318 nan 8.270 nan 0.000 0.450 248 M N 1.575 121.175 119.600 -0.000 0.000 2.229 248 M HA -0.000 4.480 4.480 0.000 0.000 0.264 248 M C 1.561 177.861 176.300 0.001 0.000 1.063 248 M CA 2.055 57.356 55.300 0.001 0.000 1.114 248 M CB -0.006 32.594 32.600 0.000 0.000 1.387 248 M HN 0.698 nan 8.290 nan 0.000 0.420 249 A N -0.012 122.809 122.820 0.001 0.000 1.984 249 A HA -0.032 4.288 4.320 0.000 0.000 0.214 249 A C 2.258 179.844 177.584 0.004 0.000 1.173 249 A CA 1.509 53.547 52.037 0.002 0.000 0.673 249 A CB -0.574 18.427 19.000 0.001 0.000 0.830 249 A HN 0.521 nan 8.150 nan 0.000 0.453 250 T N -4.728 109.830 114.554 0.006 0.000 3.038 250 T HA 0.114 4.465 4.350 0.000 0.000 0.244 250 T C 0.952 175.660 174.700 0.014 0.000 1.016 250 T CA 0.918 63.024 62.100 0.010 0.000 1.098 250 T CB -0.540 68.335 68.868 0.012 0.000 0.954 250 T HN 0.105 nan 8.240 nan 0.000 0.469 251 T N 3.288 117.851 114.554 0.014 0.000 2.870 251 T HA 0.502 4.852 4.350 0.000 0.000 0.300 251 T C 0.261 174.972 174.700 0.019 0.000 0.989 251 T CA -0.201 61.911 62.100 0.021 0.000 1.139 251 T CB 0.505 69.387 68.868 0.023 0.000 0.920 251 T HN 0.474 nan 8.240 nan 0.000 0.537 252 V N 2.720 122.648 119.914 0.024 0.000 3.406 252 V HA 0.641 4.761 4.120 0.000 0.000 0.305 252 V C 1.356 177.465 176.094 0.025 0.000 1.136 252 V CA -0.646 61.667 62.300 0.020 0.000 1.011 252 V CB 1.189 33.024 31.823 0.021 0.000 1.221 252 V HN 0.698 nan 8.190 nan 0.000 0.454 253 E N 0.673 120.886 120.200 0.022 0.000 2.216 253 E HA 0.125 4.476 4.350 0.000 0.000 0.192 253 E C 1.911 178.541 176.600 0.050 0.000 0.988 253 E CA 1.604 58.021 56.400 0.028 0.000 0.834 253 E CB -0.477 29.233 29.700 0.017 0.000 0.772 253 E HN 0.933 nan 8.360 nan 0.000 0.479 254 A N 0.472 123.318 122.820 0.043 0.000 2.168 254 A HA -0.096 4.224 4.320 0.000 0.000 0.215 254 A C 1.304 178.919 177.584 0.052 0.000 1.152 254 A CA 1.228 53.293 52.037 0.046 0.000 0.716 254 A CB -0.207 18.814 19.000 0.035 0.000 0.794 254 A HN 0.110 nan 8.150 nan 0.000 0.465 255 D N 0.101 120.534 120.400 0.054 0.000 2.347 255 D HA -0.008 4.632 4.640 0.000 0.000 0.215 255 D C 0.710 177.057 176.300 0.079 0.000 0.976 255 D CA 0.482 54.520 54.000 0.063 0.000 0.884 255 D CB 0.032 40.869 40.800 0.062 0.000 0.915 255 D HN 0.507 nan 8.370 nan 0.000 0.526 256 R N 0.151 120.705 120.500 0.089 0.000 2.500 256 R HA 0.437 4.777 4.340 0.000 0.000 0.277 256 R C -0.052 176.312 176.300 0.106 0.000 1.026 256 R CA -0.234 55.937 56.100 0.117 0.000 1.058 256 R CB 0.818 31.221 30.300 0.171 0.000 1.078 256 R HN -0.183 nan 8.270 nan 0.000 0.509 257 T N 1.141 115.750 114.554 0.092 0.000 2.767 257 T HA 0.193 4.544 4.350 0.000 0.000 0.284 257 T C -0.509 174.196 174.700 0.010 0.000 0.973 257 T CA -0.506 61.623 62.100 0.047 0.000 0.996 257 T CB 0.905 69.790 68.868 0.027 0.000 0.927 257 T HN 0.604 nan 8.240 nan 0.000 0.456 258 C N 5.515 124.791 119.300 -0.041 0.000 2.322 258 C HA 0.803 5.263 4.460 0.000 0.000 0.324 258 C C -0.088 174.795 174.990 -0.178 0.000 1.284 258 C CA -1.035 57.855 59.018 -0.213 0.000 1.606 258 C CB -1.398 26.220 27.740 -0.203 0.000 2.251 258 C HN 0.990 nan 8.230 nan 0.000 0.502 259 I N 6.749 127.187 120.570 -0.221 0.000 2.382 259 I HA 0.597 4.767 4.170 0.000 0.000 0.286 259 I C 0.192 176.211 176.117 -0.164 0.000 1.002 259 I CA 0.492 61.705 61.300 -0.145 0.000 1.135 259 I CB 1.384 39.330 38.000 -0.090 0.000 1.288 259 I HN 0.895 nan 8.210 nan 0.000 0.448 260 S N 3.621 119.255 115.700 -0.109 0.000 2.798 260 S HA 0.558 5.029 4.470 0.000 0.000 0.312 260 S C 0.117 174.715 174.600 -0.004 0.000 1.122 260 S CA -0.320 57.839 58.200 -0.068 0.000 0.949 260 S CB 1.167 64.339 63.200 -0.048 0.000 1.235 260 S HN 0.835 nan 8.310 nan 0.000 0.552 261 N N -0.522 118.215 118.700 0.062 0.000 2.735 261 N HA -0.132 4.608 4.740 0.000 0.000 0.248 261 N C -0.958 174.623 175.510 0.117 0.000 1.083 261 N CA 0.726 53.869 53.050 0.154 0.000 0.703 261 N CB -1.548 36.999 38.487 0.101 0.000 1.005 261 N HN 0.632 nan 8.380 nan 0.000 0.550 262 I N 1.529 122.176 120.570 0.128 0.000 2.329 262 I HA 0.179 4.349 4.170 0.000 0.000 0.295 262 I C 0.722 176.952 176.117 0.188 0.000 1.109 262 I CA 0.004 61.345 61.300 0.068 0.000 1.297 262 I CB -0.327 37.696 38.000 0.038 0.000 1.433 262 I HN 0.344 nan 8.210 nan 0.000 0.509 263 H N 2.235 121.306 119.070 0.002 0.000 2.887 263 H HA 0.217 4.773 4.556 0.000 0.000 0.290 263 H C -0.011 175.320 175.328 0.004 0.000 1.429 263 H CA -0.844 55.208 56.048 0.007 0.000 1.137 263 H CB 0.477 30.243 29.762 0.008 0.000 1.824 263 H HN 0.124 nan 8.280 nan 0.000 0.520 264 Q N 0.408 120.253 119.800 0.075 0.000 2.170 264 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 264 Q C 1.872 177.842 176.000 -0.051 0.000 0.976 264 Q CA 2.168 57.976 55.803 0.008 0.000 0.858 264 Q CB -0.452 28.317 28.738 0.052 0.000 0.907 264 Q HN 0.840 nan 8.270 nan 0.000 0.433 265 G N -1.557 107.229 108.800 -0.025 0.000 2.985 265 G HA2 0.320 4.280 3.960 0.000 0.000 0.209 265 G HA3 0.320 4.280 3.960 0.000 0.000 0.209 265 G C 0.539 175.267 174.900 -0.287 0.000 1.165 265 G CA 0.350 45.421 45.100 -0.048 0.000 0.776 265 G HN 0.442 nan 8.290 nan 0.000 0.541 266 G N -0.529 107.876 108.800 -0.657 0.000 3.364 266 G HA2 0.394 4.354 3.960 0.000 0.000 0.191 266 G HA3 0.394 4.354 3.960 0.000 0.000 0.191 266 G C -0.172 174.563 174.900 -0.275 0.000 1.352 266 G CA 0.438 45.236 45.100 -0.503 0.000 0.758 266 G HN 0.211 nan 8.290 nan 0.000 0.730 267 T N 2.574 116.993 114.554 -0.225 0.000 2.727 267 T HA 0.585 4.935 4.350 0.000 0.000 0.298 267 T C -2.599 172.036 174.700 -0.107 0.000 0.942 267 T CA -1.559 60.466 62.100 -0.125 0.000 0.997 267 T CB 0.982 69.802 68.868 -0.081 0.000 0.917 267 T HN 0.030 nan 8.240 nan 0.000 0.487 268 P HA 0.149 nan 4.420 nan 0.000 0.266 268 P C -2.001 175.281 177.300 -0.030 0.000 1.195 268 P CA -1.282 61.789 63.100 -0.049 0.000 0.768 268 P CB 0.290 31.967 31.700 -0.037 0.000 0.838 269 P HA -0.189 nan 4.420 nan 0.000 0.216 269 P C 1.325 178.613 177.300 -0.019 0.000 1.154 269 P CA 1.263 64.359 63.100 -0.008 0.000 0.865 269 P CB -0.189 31.515 31.700 0.007 0.000 0.789 270 V N 0.019 119.922 119.914 -0.019 0.000 2.343 270 V HA -0.240 3.880 4.120 0.000 0.000 0.247 270 V C 2.461 178.541 176.094 -0.023 0.000 1.051 270 V CA 1.983 64.270 62.300 -0.022 0.000 1.036 270 V CB -1.184 30.628 31.823 -0.018 0.000 0.654 270 V HN 0.211 nan 8.190 nan 0.000 0.451 271 E N 0.303 120.488 120.200 -0.024 0.000 2.106 271 E HA -0.171 4.179 4.350 0.000 0.000 0.192 271 E C 2.168 178.751 176.600 -0.027 0.000 0.984 271 E CA 1.185 57.569 56.400 -0.026 0.000 0.806 271 E CB -0.152 29.531 29.700 -0.029 0.000 0.750 271 E HN 0.572 nan 8.360 nan 0.000 0.458 272 A N 0.704 123.507 122.820 -0.029 0.000 2.067 272 A HA 0.099 4.419 4.320 0.000 0.000 0.217 272 A C 2.221 179.788 177.584 -0.027 0.000 1.156 272 A CA 1.163 53.182 52.037 -0.029 0.000 0.683 272 A CB -0.294 18.689 19.000 -0.028 0.000 0.808 272 A HN 0.368 nan 8.150 nan 0.000 0.455 273 A N -0.053 122.751 122.820 -0.028 0.000 1.929 273 A HA 0.262 4.582 4.320 0.000 0.000 0.216 273 A C 2.389 179.958 177.584 -0.025 0.000 1.176 273 A CA 1.629 53.648 52.037 -0.030 0.000 0.628 273 A CB -0.772 18.206 19.000 -0.037 0.000 0.816 273 A HN 0.942 nan 8.150 nan 0.000 0.444 274 A N -1.048 121.758 122.820 -0.023 0.000 2.066 274 A HA 0.133 4.453 4.320 0.000 0.000 0.218 274 A C 2.109 179.682 177.584 -0.018 0.000 1.157 274 A CA 1.420 53.445 52.037 -0.020 0.000 0.670 274 A CB -0.561 18.427 19.000 -0.019 0.000 0.804 274 A HN 0.518 nan 8.150 nan 0.000 0.453 275 V N -0.404 119.498 119.914 -0.021 0.000 2.951 275 V HA -0.040 4.080 4.120 0.000 0.000 0.255 275 V C 2.054 178.136 176.094 -0.019 0.000 1.088 275 V CA 1.165 63.453 62.300 -0.021 0.000 1.109 275 V CB -0.302 31.506 31.823 -0.024 0.000 0.724 275 V HN 0.581 nan 8.190 nan 0.000 0.471 276 I N 0.084 120.643 120.570 -0.019 0.000 2.277 276 I HA -0.117 4.053 4.170 0.000 0.000 0.243 276 I C 2.429 178.541 176.117 -0.009 0.000 1.094 276 I CA 1.668 62.958 61.300 -0.015 0.000 1.393 276 I CB -0.309 37.680 38.000 -0.017 0.000 1.078 276 I HN 0.356 nan 8.210 nan 0.000 0.417 277 V N -1.449 118.459 119.914 -0.010 0.000 2.490 277 V HA -0.265 3.856 4.120 0.000 0.000 0.250 277 V C 1.910 178.001 176.094 -0.005 0.000 1.061 277 V CA 2.325 64.621 62.300 -0.006 0.000 1.064 277 V CB -0.807 31.010 31.823 -0.009 0.000 0.670 277 V HN 0.404 nan 8.190 nan 0.000 0.461 278 D N 0.077 120.472 120.400 -0.008 0.000 2.149 278 D HA -0.148 4.492 4.640 0.000 0.000 0.201 278 D C 1.884 178.180 176.300 -0.007 0.000 0.972 278 D CA 1.360 55.355 54.000 -0.008 0.000 0.835 278 D CB -0.124 40.670 40.800 -0.011 0.000 0.966 278 D HN 0.430 nan 8.370 nan 0.000 0.476 279 L N 0.289 121.508 121.223 -0.007 0.000 2.093 279 L HA 0.092 4.432 4.340 0.000 0.000 0.208 279 L C 2.115 178.988 176.870 0.004 0.000 1.085 279 L CA 1.893 56.730 54.840 -0.004 0.000 0.755 279 L CB -0.827 41.229 42.059 -0.005 0.000 0.904 279 L HN 0.083 nan 8.230 nan 0.000 0.435 280 A N -0.769 122.056 122.820 0.009 0.000 1.930 280 A HA -0.209 4.111 4.320 0.000 0.000 0.217 280 A C 2.346 179.941 177.584 0.017 0.000 1.175 280 A CA 1.798 53.848 52.037 0.022 0.000 0.627 280 A CB -0.457 18.557 19.000 0.022 0.000 0.815 280 A HN 0.478 nan 8.150 nan 0.000 0.443 281 K N -0.709 119.695 120.400 0.007 0.000 2.057 281 K HA -0.082 4.239 4.320 0.000 0.000 0.206 281 K C 2.221 178.816 176.600 -0.009 0.000 1.050 281 K CA 1.438 57.726 56.287 0.002 0.000 0.935 281 K CB -0.138 32.361 32.500 -0.002 0.000 0.715 281 K HN 0.356 nan 8.250 nan 0.000 0.439 282 R N -0.008 120.484 120.500 -0.013 0.000 2.189 282 R HA 0.027 4.367 4.340 0.000 0.000 0.218 282 R C 2.142 178.417 176.300 -0.042 0.000 1.074 282 R CA 0.783 56.868 56.100 -0.025 0.000 0.991 282 R CB -0.028 30.260 30.300 -0.021 0.000 0.883 282 R HN 0.168 nan 8.270 nan 0.000 0.457 283 M N 0.117 119.699 119.600 -0.031 0.000 2.156 283 M HA -0.076 4.404 4.480 0.000 0.000 0.264 283 M C 1.680 177.908 176.300 -0.121 0.000 1.067 283 M CA 1.558 56.828 55.300 -0.050 0.000 1.131 283 M CB 0.201 32.814 32.600 0.022 0.000 1.368 283 M HN 0.098 nan 8.290 nan 0.000 0.416 284 L N -0.162 121.033 121.223 -0.046 0.000 2.109 284 L HA -0.169 4.172 4.340 0.000 0.000 0.207 284 L C 2.360 179.177 176.870 -0.089 0.000 1.086 284 L CA 1.379 56.197 54.840 -0.035 0.000 0.760 284 L CB -0.705 41.383 42.059 0.048 0.000 0.910 284 L HN 0.426 nan 8.230 nan 0.000 0.437 285 E N -0.497 119.660 120.200 -0.071 0.000 2.285 285 E HA -0.202 4.148 4.350 0.000 0.000 0.194 285 E C 1.779 178.323 176.600 -0.094 0.000 0.997 285 E CA 0.588 56.950 56.400 -0.063 0.000 0.845 285 E CB -0.094 29.584 29.700 -0.037 0.000 0.782 285 E HN 0.564 nan 8.360 nan 0.000 0.491 286 Q N 0.294 120.014 119.800 -0.134 0.000 2.402 286 Q HA 0.061 4.401 4.340 0.000 0.000 0.206 286 Q C -0.099 175.762 176.000 -0.232 0.000 0.919 286 Q CA 0.015 55.732 55.803 -0.144 0.000 0.923 286 Q CB 0.458 29.126 28.738 -0.117 0.000 1.048 286 Q HN 0.073 nan 8.270 nan 0.000 0.515 287 K N -0.959 119.193 120.400 -0.414 0.000 3.069 287 K HA -0.198 4.122 4.320 0.000 0.000 0.267 287 K C -0.653 175.473 176.600 -0.791 0.000 1.082 287 K CA 0.917 56.738 56.287 -0.777 0.000 0.782 287 K CB -2.007 30.299 32.500 -0.325 0.000 1.230 287 K HN 0.311 nan 8.250 nan 0.000 0.488 288 A N -0.137 122.345 122.820 -0.564 0.000 2.609 288 A HA 0.783 5.103 4.320 0.000 0.000 0.291 288 A C -0.444 177.089 177.584 -0.086 0.000 1.096 288 A CA 0.117 52.029 52.037 -0.209 0.000 0.684 288 A CB 1.748 20.688 19.000 -0.100 0.000 1.282 288 A HN 0.459 nan 8.150 nan 0.000 0.412 289 S N -0.596 115.124 115.700 0.034 0.000 2.618 289 S HA 0.907 5.377 4.470 0.000 0.000 0.277 289 S C 0.555 175.186 174.600 0.051 0.000 1.138 289 S CA 0.385 58.619 58.200 0.058 0.000 0.844 289 S CB 1.017 64.288 63.200 0.120 0.000 1.127 289 S HN 2.857 nan 8.310 nan 0.000 0.474 290 G N 1.460 110.288 108.800 0.046 0.000 2.536 290 G HA2 -0.287 3.673 3.960 0.000 0.000 0.280 290 G HA3 -0.287 3.673 3.960 0.000 0.000 0.280 290 G C 0.591 175.508 174.900 0.028 0.000 1.152 290 G CA 0.229 45.355 45.100 0.043 0.000 0.970 290 G HN 1.383 nan 8.290 nan 0.000 0.549 291 I N 2.273 122.860 120.570 0.030 0.000 3.001 291 I HA -0.007 4.163 4.170 0.000 0.000 0.268 291 I C 1.876 178.002 176.117 0.015 0.000 1.267 291 I CA 1.194 62.507 61.300 0.021 0.000 1.472 291 I CB -0.251 37.763 38.000 0.023 0.000 1.089 291 I HN 0.432 nan 8.210 nan 0.000 0.468 292 N N 0.458 119.168 118.700 0.017 0.000 2.463 292 N HA 0.060 4.800 4.740 0.000 0.000 0.181 292 N C 0.516 176.022 175.510 -0.007 0.000 1.078 292 N CA 0.437 53.492 53.050 0.008 0.000 0.902 292 N CB 0.070 38.567 38.487 0.017 0.000 0.970 292 N HN 0.351 nan 8.380 nan 0.000 0.451 293 M N 0.667 120.262 119.600 -0.007 0.000 2.202 293 M HA 0.070 4.550 4.480 0.000 0.000 0.316 293 M C 0.706 176.997 176.300 -0.015 0.000 1.138 293 M CA -0.119 55.169 55.300 -0.019 0.000 1.151 293 M CB 0.679 33.270 32.600 -0.016 0.000 1.422 293 M HN -0.019 nan 8.290 nan 0.000 0.471 294 T N -0.079 114.463 114.554 -0.020 0.000 2.897 294 T HA 0.503 4.853 4.350 0.000 0.000 0.294 294 T C 0.097 174.789 174.700 -0.012 0.000 1.004 294 T CA -0.789 61.302 62.100 -0.016 0.000 1.106 294 T CB 1.387 70.244 68.868 -0.019 0.000 0.949 294 T HN 0.856 nan 8.240 nan 0.000 0.520 295 R N 0.000 120.495 120.500 -0.009 0.000 2.786 295 R HA 0.000 4.340 4.340 0.000 0.000 0.208 295 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 295 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535