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 3abq_1_D DATA FIRST_RESID 44 DATA SEQUENCE ALDLGSAEAK AWIGVENPHR ADVLTELRRS TVARVCTGRA GPRPRTQALL DATA SEQUENCE RFLADHSRSK DTVLKEVPEE WVKAQGLLEV RSEISDKNLY LTRPDMGRRL DATA SEQUENCE CXEAVEALKX XXVANPDVQV 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 0.000 177.570 177.584 -0.023 0.000 1.274 44 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 44 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 45 L N 2.208 123.408 121.223 -0.037 0.000 2.349 45 L HA 0.711 5.051 4.340 0.000 0.000 0.278 45 L C -0.824 176.020 176.870 -0.044 0.000 0.996 45 L CA -0.156 54.657 54.840 -0.045 0.000 0.825 45 L CB 1.625 43.636 42.059 -0.079 0.000 1.243 45 L HN 0.657 nan 8.230 nan 0.000 0.412 46 D N 4.365 124.747 120.400 -0.031 0.000 2.316 46 D HA 0.163 4.803 4.640 0.000 0.000 0.245 46 D C 1.036 177.318 176.300 -0.030 0.000 1.171 46 D CA 0.006 53.990 54.000 -0.026 0.000 0.856 46 D CB 1.226 42.017 40.800 -0.015 0.000 1.090 46 D HN 0.684 nan 8.370 nan 0.000 0.476 47 L N 2.955 124.157 121.223 -0.035 0.000 2.450 47 L HA 0.011 4.351 4.340 0.000 0.000 0.224 47 L C 2.166 179.028 176.870 -0.014 0.000 1.149 47 L CA 0.888 55.707 54.840 -0.034 0.000 0.816 47 L CB 0.067 42.107 42.059 -0.033 0.000 0.932 47 L HN 0.476 nan 8.230 nan 0.000 0.449 48 G N -1.003 107.790 108.800 -0.011 0.000 3.088 48 G HA2 -0.010 3.950 3.960 0.000 0.000 0.217 48 G HA3 -0.010 3.950 3.960 0.000 0.000 0.217 48 G C 0.764 175.665 174.900 0.002 0.000 1.159 48 G CA 0.359 45.456 45.100 -0.005 0.000 0.760 48 G HN 0.389 nan 8.290 nan 0.000 0.550 49 S N -0.425 115.276 115.700 0.003 0.000 2.624 49 S HA 0.567 5.037 4.470 0.000 0.000 0.263 49 S C 1.687 176.301 174.600 0.023 0.000 1.287 49 S CA 0.241 58.447 58.200 0.010 0.000 0.990 49 S CB 1.658 64.863 63.200 0.007 0.000 0.950 49 S HN 0.359 nan 8.310 nan 0.000 0.561 50 A N 0.026 122.862 122.820 0.027 0.000 2.014 50 A HA -0.017 4.303 4.320 0.000 0.000 0.218 50 A C 2.116 179.732 177.584 0.054 0.000 1.163 50 A CA 1.352 53.412 52.037 0.037 0.000 0.652 50 A CB -1.028 17.991 19.000 0.031 0.000 0.808 50 A HN 1.000 nan 8.150 nan 0.000 0.449 51 E N 0.164 120.395 120.200 0.052 0.000 2.077 51 E HA -0.140 4.210 4.350 0.000 0.000 0.193 51 E C 2.091 178.757 176.600 0.109 0.000 0.989 51 E CA 1.046 57.492 56.400 0.075 0.000 0.800 51 E CB -0.234 29.501 29.700 0.058 0.000 0.746 51 E HN 0.525 nan 8.360 nan 0.000 0.452 52 A N 1.187 124.048 122.820 0.068 0.000 1.930 52 A HA -0.163 4.157 4.320 0.000 0.000 0.217 52 A C 2.000 179.664 177.584 0.134 0.000 1.175 52 A CA 1.455 53.531 52.037 0.065 0.000 0.627 52 A CB -0.276 18.721 19.000 -0.004 0.000 0.815 52 A HN 0.151 nan 8.150 nan 0.000 0.443 53 K N -0.420 120.041 120.400 0.103 0.000 2.148 53 K HA 0.036 4.356 4.320 0.000 0.000 0.204 53 K C 1.848 178.524 176.600 0.127 0.000 1.050 53 K CA 1.025 57.374 56.287 0.103 0.000 0.942 53 K CB -0.171 32.369 32.500 0.066 0.000 0.724 53 K HN 0.422 nan 8.250 nan 0.000 0.446 54 A N 0.331 123.231 122.820 0.133 0.000 2.275 54 A HA -0.023 4.297 4.320 0.000 0.000 0.212 54 A C 0.020 177.693 177.584 0.147 0.000 1.201 54 A CA -0.498 51.606 52.037 0.112 0.000 0.843 54 A CB -0.375 18.674 19.000 0.081 0.000 0.873 54 A HN 0.425 nan 8.150 nan 0.000 0.492 55 W N 0.732 122.043 121.300 0.018 0.000 2.347 55 W HA 0.352 5.013 4.660 0.000 0.000 0.333 55 W C -0.634 175.897 176.519 0.019 0.000 1.383 55 W CA 0.237 57.593 57.345 0.018 0.000 1.283 55 W CB 0.065 29.537 29.460 0.020 0.000 1.253 55 W HN 0.161 nan 8.180 nan 0.000 0.563 56 I N 6.951 127.140 120.570 -0.634 0.000 2.336 56 I HA 0.289 4.459 4.170 0.000 0.000 0.292 56 I C 1.212 176.563 176.117 -1.276 0.000 0.991 56 I CA -0.098 60.781 61.300 -0.701 0.000 1.227 56 I CB 1.566 39.353 38.000 -0.355 0.000 1.366 56 I HN 0.745 nan 8.210 nan 0.000 0.466 57 G N 5.334 113.421 108.800 -1.188 0.000 3.062 57 G HA2 0.138 4.099 3.960 0.000 0.000 0.228 57 G HA3 0.138 4.099 3.960 0.000 0.000 0.228 57 G C 0.436 175.090 174.900 -0.410 0.000 1.094 57 G CA 0.014 44.412 45.100 -1.169 0.000 0.782 57 G HN 0.366 nan 8.290 nan 0.000 0.541 58 V N 2.054 121.787 119.914 -0.301 0.000 2.557 58 V HA 0.048 4.168 4.120 0.000 0.000 0.301 58 V C 0.151 176.177 176.094 -0.113 0.000 1.026 58 V CA 0.231 62.442 62.300 -0.148 0.000 1.137 58 V CB 0.540 32.297 31.823 -0.111 0.000 0.917 58 V HN 0.351 nan 8.190 nan 0.000 0.484 59 E N 5.095 125.260 120.200 -0.058 0.000 2.249 59 E HA 0.258 4.608 4.350 0.000 0.000 0.280 59 E C 0.149 176.737 176.600 -0.019 0.000 1.016 59 E CA -0.513 55.868 56.400 -0.031 0.000 0.830 59 E CB 0.398 30.095 29.700 -0.004 0.000 1.081 59 E HN 0.695 nan 8.360 nan 0.000 0.395 60 N N 1.989 120.680 118.700 -0.015 0.000 2.714 60 N HA -0.106 4.634 4.740 0.000 0.000 0.253 60 N C -2.331 173.182 175.510 0.004 0.000 1.024 60 N CA 0.347 53.395 53.050 -0.004 0.000 0.726 60 N CB -1.337 37.153 38.487 0.006 0.000 0.908 60 N HN 0.460 nan 8.380 nan 0.000 0.542 61 P HA -0.007 nan 4.420 nan 0.000 0.269 61 P C 1.165 178.492 177.300 0.045 0.000 1.209 61 P CA 0.057 63.162 63.100 0.008 0.000 0.776 61 P CB 0.829 32.513 31.700 -0.026 0.000 0.876 62 H N 2.786 121.839 119.070 -0.029 0.000 2.353 62 H HA 0.008 4.564 4.556 0.000 0.000 0.300 62 H C 0.062 175.377 175.328 -0.022 0.000 1.090 62 H CA 1.079 57.114 56.048 -0.022 0.000 1.327 62 H CB 0.604 30.354 29.762 -0.019 0.000 1.383 62 H HN 0.368 nan 8.280 nan 0.000 0.508 63 R N -0.445 120.044 120.500 -0.018 0.000 2.631 63 R HA 0.282 4.622 4.340 0.000 0.000 0.289 63 R C 0.192 176.471 176.300 -0.036 0.000 1.303 63 R CA 0.186 56.245 56.100 -0.069 0.000 0.989 63 R CB 1.543 31.811 30.300 -0.054 0.000 1.208 63 R HN 0.127 nan 8.270 nan 0.000 0.461 64 A N 2.140 124.932 122.820 -0.047 0.000 2.014 64 A HA -0.171 4.150 4.320 0.000 0.000 0.218 64 A C 1.562 179.121 177.584 -0.041 0.000 1.163 64 A CA 1.561 53.570 52.037 -0.047 0.000 0.652 64 A CB -0.087 18.882 19.000 -0.051 0.000 0.808 64 A HN 0.776 nan 8.150 nan 0.000 0.449 65 D N 0.260 120.638 120.400 -0.036 0.000 2.117 65 D HA -0.121 4.519 4.640 0.000 0.000 0.198 65 D C 1.802 178.089 176.300 -0.022 0.000 0.982 65 D CA 1.482 55.465 54.000 -0.028 0.000 0.828 65 D CB -1.064 39.720 40.800 -0.026 0.000 0.967 65 D HN 0.215 nan 8.370 nan 0.000 0.464 66 V N 1.235 121.138 119.914 -0.019 0.000 2.332 66 V HA -0.238 3.882 4.120 0.000 0.000 0.248 66 V C 2.846 178.932 176.094 -0.013 0.000 1.055 66 V CA 1.299 63.593 62.300 -0.010 0.000 1.038 66 V CB -0.606 31.219 31.823 0.003 0.000 0.651 66 V HN 0.206 nan 8.190 nan 0.000 0.450 67 L N -0.446 120.764 121.223 -0.022 0.000 2.083 67 L HA -0.185 4.155 4.340 0.000 0.000 0.209 67 L C 2.587 179.435 176.870 -0.035 0.000 1.083 67 L CA 1.959 56.779 54.840 -0.034 0.000 0.752 67 L CB -1.036 40.989 42.059 -0.056 0.000 0.899 67 L HN 0.363 nan 8.230 nan 0.000 0.433 68 T N -1.134 113.399 114.554 -0.033 0.000 2.821 68 T HA -0.222 4.128 4.350 0.000 0.000 0.267 68 T C 1.793 176.485 174.700 -0.013 0.000 1.046 68 T CA 1.367 63.452 62.100 -0.025 0.000 1.139 68 T CB -0.081 68.773 68.868 -0.023 0.000 0.871 68 T HN 0.373 nan 8.240 nan 0.000 0.454 69 E N 0.566 120.759 120.200 -0.011 0.000 2.106 69 E HA -0.054 4.296 4.350 0.000 0.000 0.192 69 E C 2.082 178.680 176.600 -0.003 0.000 0.984 69 E CA 0.625 57.022 56.400 -0.006 0.000 0.806 69 E CB -0.121 29.576 29.700 -0.005 0.000 0.750 69 E HN 0.442 nan 8.360 nan 0.000 0.458 70 L N 0.167 121.387 121.223 -0.006 0.000 2.056 70 L HA -0.126 4.214 4.340 0.000 0.000 0.207 70 L C 2.793 179.664 176.870 0.001 0.000 1.078 70 L CA 0.975 55.814 54.840 -0.002 0.000 0.749 70 L CB -0.381 41.675 42.059 -0.005 0.000 0.901 70 L HN 0.060 nan 8.230 nan 0.000 0.433 71 R N 0.634 121.132 120.500 -0.004 0.000 2.091 71 R HA -0.173 4.168 4.340 0.000 0.000 0.238 71 R C 2.356 178.664 176.300 0.013 0.000 1.136 71 R CA 1.551 57.654 56.100 0.005 0.000 0.959 71 R CB -0.361 29.937 30.300 -0.003 0.000 0.856 71 R HN 0.143 nan 8.270 nan 0.000 0.437 72 R N -0.743 119.762 120.500 0.009 0.000 2.189 72 R HA 0.068 4.409 4.340 0.000 0.000 0.218 72 R C 1.356 177.663 176.300 0.011 0.000 1.074 72 R CA 1.258 57.365 56.100 0.011 0.000 0.991 72 R CB 0.063 30.368 30.300 0.008 0.000 0.883 72 R HN 0.167 nan 8.270 nan 0.000 0.457 73 S N -0.807 114.899 115.700 0.009 0.000 2.527 73 S HA -0.000 4.470 4.470 0.000 0.000 0.222 73 S C 0.491 175.098 174.600 0.011 0.000 0.985 73 S CA 0.590 58.795 58.200 0.008 0.000 0.921 73 S CB 0.472 63.676 63.200 0.006 0.000 0.772 73 S HN 0.297 nan 8.310 nan 0.000 0.529 74 T N -0.634 113.930 114.554 0.016 0.000 2.894 74 T HA 0.395 4.745 4.350 0.000 0.000 0.309 74 T C 0.571 175.288 174.700 0.029 0.000 1.208 74 T CA -0.558 61.555 62.100 0.021 0.000 1.016 74 T CB 1.601 70.482 68.868 0.021 0.000 1.192 74 T HN -0.226 nan 8.240 nan 0.000 0.491 75 V N 2.097 122.031 119.914 0.033 0.000 3.235 75 V HA 0.325 4.446 4.120 0.000 0.000 0.259 75 V C 1.654 177.773 176.094 0.042 0.000 1.133 75 V CA 0.804 63.128 62.300 0.040 0.000 1.128 75 V CB -0.876 30.975 31.823 0.047 0.000 0.757 75 V HN 0.967 nan 8.190 nan 0.000 0.469 76 A N 0.696 123.541 122.820 0.040 0.000 2.466 76 A HA 0.206 4.526 4.320 0.000 0.000 0.238 76 A C 0.755 178.371 177.584 0.054 0.000 1.074 76 A CA -0.098 51.966 52.037 0.045 0.000 0.774 76 A CB -0.078 18.946 19.000 0.040 0.000 1.015 76 A HN 0.505 nan 8.150 nan 0.000 0.498 77 R N 1.065 121.607 120.500 0.070 0.000 4.556 77 R HA 0.225 4.565 4.340 0.000 0.000 0.197 77 R C 0.083 176.429 176.300 0.076 0.000 1.791 77 R CA -0.135 56.019 56.100 0.089 0.000 1.526 77 R CB -0.751 29.625 30.300 0.127 0.000 1.410 77 R HN 0.608 nan 8.270 nan 0.000 0.826 78 V N -2.956 116.989 119.914 0.051 0.000 2.997 78 V HA 0.230 4.350 4.120 0.000 0.000 0.311 78 V C 1.064 177.164 176.094 0.009 0.000 1.066 78 V CA -1.062 61.255 62.300 0.029 0.000 1.039 78 V CB 1.531 33.364 31.823 0.017 0.000 1.081 78 V HN 0.751 nan 8.190 nan 0.000 0.467 79 C N 0.443 119.733 119.300 -0.017 0.000 4.475 79 C HA -0.161 4.299 4.460 0.000 0.000 0.280 79 C C 1.779 176.693 174.990 -0.127 0.000 1.338 79 C CA 1.043 60.021 59.018 -0.067 0.000 1.893 79 C CB -3.290 24.404 27.740 -0.076 0.000 1.299 79 C HN 1.370 nan 8.230 nan 0.000 0.767 80 T N -1.845 112.675 114.554 -0.057 0.000 3.129 80 T HA 0.437 4.787 4.350 0.000 0.000 0.251 80 T C 1.337 176.004 174.700 -0.056 0.000 1.117 80 T CA 1.379 63.450 62.100 -0.048 0.000 1.034 80 T CB 0.318 69.294 68.868 0.180 0.000 0.968 80 T HN 2.373 nan 8.240 nan 0.000 0.526 81 G N 2.207 110.973 108.800 -0.056 0.000 2.562 81 G HA2 -0.159 3.802 3.960 0.000 0.000 0.250 81 G HA3 -0.159 3.802 3.960 0.000 0.000 0.250 81 G C -0.390 174.521 174.900 0.018 0.000 1.269 81 G CA -0.107 44.973 45.100 -0.035 0.000 0.919 81 G HN 1.063 nan 8.290 nan 0.000 0.574 82 R N -1.527 118.990 120.500 0.028 0.000 2.712 82 R HA 0.731 5.072 4.340 0.000 0.000 0.272 82 R C -0.884 175.439 176.300 0.040 0.000 1.032 82 R CA -0.397 55.723 56.100 0.034 0.000 0.874 82 R CB 1.094 31.403 30.300 0.014 0.000 1.256 82 R HN 2.181 nan 8.270 nan 0.000 0.468 83 A N 1.193 124.033 122.820 0.034 0.000 2.323 83 A HA 0.680 5.000 4.320 0.000 0.000 0.305 83 A C 0.797 178.390 177.584 0.015 0.000 1.275 83 A CA 0.044 52.098 52.037 0.028 0.000 0.804 83 A CB 0.715 19.735 19.000 0.033 0.000 1.152 83 A HN 1.446 nan 8.150 nan 0.000 0.487 84 G N 3.601 112.407 108.800 0.011 0.000 2.651 84 G HA2 -0.277 3.683 3.960 0.000 0.000 0.315 84 G HA3 -0.277 3.683 3.960 0.000 0.000 0.315 84 G C -1.017 173.885 174.900 0.003 0.000 1.258 84 G CA 0.576 45.679 45.100 0.005 0.000 1.002 84 G HN 0.819 nan 8.290 nan 0.000 0.551 85 P HA 0.272 nan 4.420 nan 0.000 0.262 85 P C 0.274 177.570 177.300 -0.007 0.000 1.304 85 P CA 0.199 63.296 63.100 -0.005 0.000 0.859 85 P CB 0.381 32.077 31.700 -0.007 0.000 1.310 86 R N 0.778 121.275 120.500 -0.004 0.000 2.643 86 R HA 0.513 4.854 4.340 0.000 0.000 0.272 86 R C -2.497 173.803 176.300 0.001 0.000 0.995 86 R CA -2.904 53.190 56.100 -0.010 0.000 1.032 86 R CB -0.815 29.478 30.300 -0.012 0.000 1.126 86 R HN -0.030 nan 8.270 nan 0.000 0.505 87 P HA 0.060 nan 4.420 nan 0.000 0.267 87 P C -0.118 177.209 177.300 0.045 0.000 1.200 87 P CA 0.122 63.231 63.100 0.016 0.000 0.772 87 P CB 0.500 32.187 31.700 -0.022 0.000 0.855 88 R N 1.158 121.720 120.500 0.102 0.000 2.641 88 R HA 0.112 4.452 4.340 0.000 0.000 0.269 88 R C 1.433 177.786 176.300 0.087 0.000 1.074 88 R CA 0.057 56.240 56.100 0.137 0.000 1.133 88 R CB -0.156 30.318 30.300 0.290 0.000 1.029 88 R HN 0.478 nan 8.270 nan 0.000 0.488 89 T N 1.168 115.750 114.554 0.046 0.000 2.684 89 T HA -0.254 4.096 4.350 0.000 0.000 0.267 89 T C 1.744 176.409 174.700 -0.059 0.000 1.036 89 T CA 1.616 63.711 62.100 -0.009 0.000 1.148 89 T CB -0.111 68.745 68.868 -0.020 0.000 0.863 89 T HN 0.594 nan 8.240 nan 0.000 0.436 90 Q N 0.562 120.264 119.800 -0.162 0.000 2.084 90 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 90 Q C 2.467 178.364 176.000 -0.171 0.000 0.978 90 Q CA 1.462 57.066 55.803 -0.332 0.000 0.844 90 Q CB -0.309 27.891 28.738 -0.897 0.000 0.898 90 Q HN 0.555 nan 8.270 nan 0.000 0.426 91 A N 0.714 123.535 122.820 0.001 0.000 1.902 91 A HA -0.179 4.141 4.320 0.000 0.000 0.217 91 A C 1.990 179.647 177.584 0.121 0.000 1.181 91 A CA 1.370 53.496 52.037 0.149 0.000 0.623 91 A CB -0.806 18.348 19.000 0.257 0.000 0.818 91 A HN 0.506 nan 8.150 nan 0.000 0.443 92 L N -0.190 121.070 121.223 0.062 0.000 2.042 92 L HA -0.126 4.214 4.340 0.000 0.000 0.210 92 L C 2.262 179.185 176.870 0.088 0.000 1.076 92 L CA 1.723 56.585 54.840 0.036 0.000 0.749 92 L CB -0.466 41.583 42.059 -0.016 0.000 0.893 92 L HN 0.402 nan 8.230 nan 0.000 0.432 93 L N -0.731 120.514 121.223 0.037 0.000 2.046 93 L HA -0.210 4.130 4.340 0.000 0.000 0.208 93 L C 2.828 179.733 176.870 0.059 0.000 1.077 93 L CA 1.675 56.532 54.840 0.029 0.000 0.747 93 L CB -0.498 41.542 42.059 -0.033 0.000 0.896 93 L HN 0.322 nan 8.230 nan 0.000 0.432 94 R N -0.519 120.015 120.500 0.056 0.000 2.090 94 R HA -0.192 4.148 4.340 0.000 0.000 0.228 94 R C 2.355 178.721 176.300 0.111 0.000 1.110 94 R CA 1.192 57.328 56.100 0.060 0.000 0.973 94 R CB -0.254 30.073 30.300 0.046 0.000 0.869 94 R HN 0.171 nan 8.270 nan 0.000 0.440 95 F N 1.244 121.206 119.950 0.019 0.000 2.095 95 F HA -0.184 4.343 4.527 0.000 0.000 0.298 95 F C 1.711 177.538 175.800 0.046 0.000 1.104 95 F CA 1.612 59.627 58.000 0.027 0.000 1.232 95 F CB -0.252 38.757 39.000 0.014 0.000 0.987 95 F HN -0.027 nan 8.300 nan 0.000 0.475 96 L N -0.358 121.093 121.223 0.380 0.000 2.093 96 L HA -0.172 4.168 4.340 0.000 0.000 0.208 96 L C 2.765 179.721 176.870 0.144 0.000 1.085 96 L CA 1.063 56.072 54.840 0.281 0.000 0.755 96 L CB -1.246 40.930 42.059 0.195 0.000 0.904 96 L HN 0.240 nan 8.230 nan 0.000 0.435 97 A N -0.058 122.813 122.820 0.085 0.000 1.902 97 A HA -0.226 4.094 4.320 0.000 0.000 0.217 97 A C 1.924 179.513 177.584 0.008 0.000 1.181 97 A CA 1.964 54.021 52.037 0.033 0.000 0.623 97 A CB -0.481 18.528 19.000 0.016 0.000 0.818 97 A HN 0.330 nan 8.150 nan 0.000 0.443 98 D N -1.522 118.870 120.400 -0.014 0.000 2.144 98 D HA -0.127 4.513 4.640 0.000 0.000 0.200 98 D C 1.748 178.026 176.300 -0.038 0.000 0.978 98 D CA 1.542 55.508 54.000 -0.057 0.000 0.833 98 D CB -0.414 40.312 40.800 -0.123 0.000 0.961 98 D HN 0.636 nan 8.370 nan 0.000 0.470 99 H N 0.441 119.419 119.070 -0.153 0.000 2.423 99 H HA -0.042 4.514 4.556 0.000 0.000 0.297 99 H C 2.005 177.303 175.328 -0.049 0.000 1.075 99 H CA 1.778 57.756 56.048 -0.118 0.000 1.342 99 H CB -0.086 29.633 29.762 -0.071 0.000 1.395 99 H HN 0.054 nan 8.280 nan 0.000 0.530 100 S N -0.287 115.374 115.700 -0.064 0.000 2.382 100 S HA -0.192 4.278 4.470 0.000 0.000 0.228 100 S C 2.301 176.840 174.600 -0.102 0.000 1.027 100 S CA 1.202 59.338 58.200 -0.106 0.000 0.991 100 S CB -0.225 62.952 63.200 -0.039 0.000 0.823 100 S HN 0.487 nan 8.310 nan 0.000 0.469 101 R N 0.703 121.161 120.500 -0.070 0.000 2.090 101 R HA 0.049 4.390 4.340 0.000 0.000 0.228 101 R C 2.559 178.816 176.300 -0.071 0.000 1.110 101 R CA 1.315 57.378 56.100 -0.061 0.000 0.973 101 R CB -0.628 29.644 30.300 -0.046 0.000 0.869 101 R HN 0.487 nan 8.270 nan 0.000 0.440 102 S N 0.201 115.854 115.700 -0.077 0.000 2.383 102 S HA -0.070 4.400 4.470 0.000 0.000 0.227 102 S C 1.593 176.143 174.600 -0.084 0.000 1.026 102 S CA 0.976 59.140 58.200 -0.061 0.000 0.981 102 S CB -0.028 63.167 63.200 -0.008 0.000 0.818 102 S HN 0.232 nan 8.310 nan 0.000 0.472 103 K N 1.450 121.752 120.400 -0.162 0.000 2.103 103 K HA -0.058 4.262 4.320 0.000 0.000 0.207 103 K C 1.550 178.101 176.600 -0.081 0.000 1.048 103 K CA 1.359 57.556 56.287 -0.150 0.000 0.930 103 K CB -0.793 31.576 32.500 -0.218 0.000 0.716 103 K HN 0.427 nan 8.250 nan 0.000 0.444 104 D N -0.179 120.175 120.400 -0.076 0.000 2.224 104 D HA -0.078 4.563 4.640 0.000 0.000 0.205 104 D C 1.815 178.088 176.300 -0.045 0.000 0.965 104 D CA 1.438 55.406 54.000 -0.053 0.000 0.852 104 D CB -0.204 40.564 40.800 -0.052 0.000 0.947 104 D HN 0.375 nan 8.370 nan 0.000 0.494 105 T N -1.681 112.845 114.554 -0.048 0.000 2.915 105 T HA -0.063 4.287 4.350 0.000 0.000 0.269 105 T C 2.120 176.802 174.700 -0.029 0.000 1.071 105 T CA 0.562 62.635 62.100 -0.044 0.000 1.132 105 T CB -0.529 68.311 68.868 -0.046 0.000 0.878 105 T HN -0.054 nan 8.240 nan 0.000 0.479 106 V N 1.455 121.358 119.914 -0.017 0.000 2.343 106 V HA -0.014 4.106 4.120 0.000 0.000 0.247 106 V C 2.614 178.717 176.094 0.015 0.000 1.051 106 V CA 1.544 63.849 62.300 0.009 0.000 1.036 106 V CB -0.568 31.266 31.823 0.019 0.000 0.654 106 V HN 0.478 nan 8.190 nan 0.000 0.451 107 L N -0.019 121.206 121.223 0.003 0.000 2.446 107 L HA 0.080 4.420 4.340 0.000 0.000 0.219 107 L C 1.289 178.159 176.870 -0.000 0.000 1.116 107 L CA 0.168 55.016 54.840 0.013 0.000 0.844 107 L CB -0.255 41.809 42.059 0.008 0.000 0.970 107 L HN 0.375 nan 8.230 nan 0.000 0.457 108 K N 1.499 121.885 120.400 -0.024 0.000 2.350 108 K HA 0.225 4.545 4.320 0.000 0.000 0.279 108 K C -0.632 175.932 176.600 -0.059 0.000 1.027 108 K CA -0.058 56.203 56.287 -0.044 0.000 0.969 108 K CB 1.015 33.477 32.500 -0.063 0.000 0.954 108 K HN 0.064 nan 8.250 nan 0.000 0.474 109 E N 1.720 121.880 120.200 -0.068 0.000 2.277 109 E HA 0.175 4.525 4.350 0.000 0.000 0.266 109 E C -1.128 175.393 176.600 -0.133 0.000 0.901 109 E CA -1.226 55.119 56.400 -0.091 0.000 0.782 109 E CB 2.558 32.220 29.700 -0.063 0.000 1.228 109 E HN 0.442 nan 8.360 nan 0.000 0.424 110 V N 3.144 122.955 119.914 -0.172 0.000 2.572 110 V HA 0.151 4.271 4.120 0.000 0.000 0.291 110 V C -2.311 173.688 176.094 -0.159 0.000 1.039 110 V CA -1.592 60.553 62.300 -0.260 0.000 1.055 110 V CB 0.522 32.109 31.823 -0.393 0.000 0.969 110 V HN 0.502 nan 8.190 nan 0.000 0.482 111 P HA 0.056 nan 4.420 nan 0.000 0.262 111 P C 0.689 177.983 177.300 -0.010 0.000 1.182 111 P CA 0.112 63.189 63.100 -0.038 0.000 0.761 111 P CB 0.413 32.112 31.700 -0.001 0.000 0.795 112 E N 4.245 124.435 120.200 -0.016 0.000 2.265 112 E HA -0.222 4.128 4.350 0.000 0.000 0.196 112 E C 0.785 177.378 176.600 -0.012 0.000 0.996 112 E CA 1.340 57.729 56.400 -0.017 0.000 0.832 112 E CB -0.426 29.277 29.700 0.005 0.000 0.756 112 E HN 0.537 nan 8.360 nan 0.000 0.491 113 E N 0.681 120.887 120.200 0.009 0.000 2.077 113 E HA -0.197 4.154 4.350 0.000 0.000 0.193 113 E C 1.894 178.497 176.600 0.005 0.000 0.989 113 E CA 1.137 57.539 56.400 0.005 0.000 0.800 113 E CB -0.744 28.966 29.700 0.018 0.000 0.746 113 E HN 0.461 nan 8.360 nan 0.000 0.452 114 W N 2.306 123.510 121.300 -0.159 0.000 2.363 114 W HA -0.181 4.479 4.660 0.000 0.000 0.296 114 W C 2.167 178.522 176.519 -0.272 0.000 1.212 114 W CA 1.509 58.733 57.345 -0.201 0.000 1.260 114 W CB -0.076 29.253 29.460 -0.218 0.000 1.131 114 W HN -0.183 nan 8.180 nan 0.000 0.530 115 V N 0.939 120.813 119.914 -0.067 0.000 2.343 115 V HA -0.306 3.814 4.120 0.000 0.000 0.247 115 V C 2.307 178.227 176.094 -0.289 0.000 1.051 115 V CA 2.344 64.467 62.300 -0.295 0.000 1.036 115 V CB -0.978 30.656 31.823 -0.316 0.000 0.654 115 V HN 0.153 nan 8.190 nan 0.000 0.451 116 K N -0.002 120.292 120.400 -0.177 0.000 2.217 116 K HA -0.034 4.286 4.320 0.000 0.000 0.202 116 K C 2.108 178.600 176.600 -0.181 0.000 1.051 116 K CA 1.081 57.288 56.287 -0.134 0.000 0.952 116 K CB -0.179 32.277 32.500 -0.073 0.000 0.736 116 K HN 0.453 nan 8.250 nan 0.000 0.453 117 A N 0.531 123.197 122.820 -0.257 0.000 2.014 117 A HA -0.092 4.229 4.320 0.000 0.000 0.218 117 A C 1.721 179.082 177.584 -0.372 0.000 1.163 117 A CA 0.848 52.715 52.037 -0.283 0.000 0.652 117 A CB -0.123 18.701 19.000 -0.293 0.000 0.808 117 A HN 0.263 nan 8.150 nan 0.000 0.449 118 Q N -1.099 118.364 119.800 -0.561 0.000 2.482 118 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 118 Q C 1.228 177.082 176.000 -0.242 0.000 0.961 118 Q CA 0.791 56.274 55.803 -0.533 0.000 0.945 118 Q CB -0.146 28.015 28.738 -0.962 0.000 1.012 118 Q HN 0.970 nan 8.270 nan 0.000 0.515 119 G N 0.773 109.460 108.800 -0.188 0.000 2.136 119 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 119 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 119 G C -0.025 174.853 174.900 -0.037 0.000 0.989 119 G CA 0.001 45.050 45.100 -0.086 0.000 0.682 119 G HN 0.290 nan 8.290 nan 0.000 0.522 120 L N 0.239 121.428 121.223 -0.056 0.000 2.312 120 L HA 0.532 4.872 4.340 0.000 0.000 0.281 120 L C 1.090 178.005 176.870 0.074 0.000 1.070 120 L CA -0.906 53.959 54.840 0.041 0.000 0.805 120 L CB 1.537 43.626 42.059 0.050 0.000 1.174 120 L HN 0.177 nan 8.230 nan 0.000 0.434 121 L N 3.669 124.975 121.223 0.139 0.000 2.418 121 L HA 0.121 4.462 4.340 0.000 0.000 0.274 121 L C 0.374 177.373 176.870 0.216 0.000 1.135 121 L CA 0.162 55.083 54.840 0.135 0.000 0.870 121 L CB 0.659 42.783 42.059 0.108 0.000 1.154 121 L HN 0.631 nan 8.230 nan 0.000 0.462 122 E N 4.319 124.627 120.200 0.179 0.000 2.174 122 E HA 0.393 4.744 4.350 0.000 0.000 0.282 122 E C -1.480 175.221 176.600 0.168 0.000 0.992 122 E CA -0.525 56.034 56.400 0.264 0.000 0.803 122 E CB 1.803 31.652 29.700 0.248 0.000 1.090 122 E HN 0.434 nan 8.360 nan 0.000 0.396 123 V N 4.395 124.405 119.914 0.160 0.000 3.074 123 V HA 0.567 4.688 4.120 0.000 0.000 0.314 123 V C -0.780 175.355 176.094 0.069 0.000 1.117 123 V CA -0.778 61.568 62.300 0.077 0.000 1.014 123 V CB 2.200 34.026 31.823 0.004 0.000 1.057 123 V HN 0.755 nan 8.190 nan 0.000 0.438 124 R N 1.258 121.798 120.500 0.066 0.000 2.711 124 R HA 0.640 4.980 4.340 0.000 0.000 0.284 124 R C 0.232 176.587 176.300 0.092 0.000 0.968 124 R CA -0.068 56.090 56.100 0.095 0.000 0.924 124 R CB 1.970 32.352 30.300 0.137 0.000 1.162 124 R HN 0.980 nan 8.270 nan 0.000 0.465 125 S N 1.404 117.181 115.700 0.128 0.000 2.596 125 S HA 0.051 4.522 4.470 0.000 0.000 0.262 125 S C 0.777 175.436 174.600 0.097 0.000 1.218 125 S CA -0.338 57.929 58.200 0.112 0.000 0.998 125 S CB 0.526 63.813 63.200 0.145 0.000 1.060 125 S HN 0.754 nan 8.310 nan 0.000 0.552 126 E N -0.351 119.890 120.200 0.068 0.000 2.274 126 E HA 0.063 4.413 4.350 0.000 0.000 0.194 126 E C 0.133 176.745 176.600 0.019 0.000 0.996 126 E CA 0.188 56.611 56.400 0.037 0.000 0.840 126 E CB -0.168 29.544 29.700 0.019 0.000 0.772 126 E HN 0.442 nan 8.360 nan 0.000 0.491 127 I N 1.580 122.166 120.570 0.026 0.000 2.692 127 I HA -0.104 4.066 4.170 0.000 0.000 0.284 127 I C 1.628 177.652 176.117 -0.155 0.000 1.159 127 I CA 0.684 61.933 61.300 -0.084 0.000 1.423 127 I CB 1.168 39.104 38.000 -0.108 0.000 1.380 127 I HN 0.038 nan 8.210 nan 0.000 0.580 128 S N 3.100 118.671 115.700 -0.215 0.000 2.499 128 S HA 0.112 4.582 4.470 0.000 0.000 0.225 128 S C 0.089 174.544 174.600 -0.242 0.000 1.050 128 S CA -0.222 57.894 58.200 -0.141 0.000 0.928 128 S CB 0.164 63.327 63.200 -0.062 0.000 0.803 128 S HN 0.775 nan 8.310 nan 0.000 0.506 129 D N -1.015 119.133 120.400 -0.421 0.000 2.596 129 D HA 0.438 5.078 4.640 0.000 0.000 0.262 129 D C 0.294 176.354 176.300 -0.400 0.000 1.210 129 D CA -0.971 52.838 54.000 -0.318 0.000 0.873 129 D CB 0.790 41.538 40.800 -0.086 0.000 1.408 129 D HN -0.324 nan 8.370 nan 0.000 0.441 130 K N 0.074 120.440 120.400 -0.057 0.000 2.148 130 K HA -0.032 4.288 4.320 0.000 0.000 0.204 130 K C 0.989 177.635 176.600 0.075 0.000 1.050 130 K CA 1.060 57.409 56.287 0.103 0.000 0.942 130 K CB -0.567 32.040 32.500 0.178 0.000 0.724 130 K HN 0.534 nan 8.250 nan 0.000 0.446 131 N N 0.365 119.078 118.700 0.022 0.000 2.396 131 N HA -0.137 4.603 4.740 0.000 0.000 0.180 131 N C 1.501 177.011 175.510 0.001 0.000 1.028 131 N CA 0.267 53.329 53.050 0.020 0.000 0.893 131 N CB 0.031 38.522 38.487 0.007 0.000 0.967 131 N HN -0.031 nan 8.380 nan 0.000 0.440 132 L N -0.436 120.765 121.223 -0.035 0.000 2.307 132 L HA 0.055 4.395 4.340 0.000 0.000 0.211 132 L C 1.787 178.636 176.870 -0.035 0.000 1.099 132 L CA 0.977 55.786 54.840 -0.052 0.000 0.816 132 L CB -0.452 41.555 42.059 -0.088 0.000 0.952 132 L HN 0.163 nan 8.230 nan 0.000 0.455 133 Y N -1.058 119.156 120.300 -0.143 0.000 2.224 133 Y HA -0.223 4.327 4.550 0.000 0.000 0.289 133 Y C 1.999 177.887 175.900 -0.020 0.000 1.146 133 Y CA 1.450 59.503 58.100 -0.078 0.000 1.182 133 Y CB 0.064 38.517 38.460 -0.013 0.000 0.983 133 Y HN 0.134 nan 8.280 nan 0.000 0.524 134 L N -0.625 120.619 121.223 0.036 0.000 2.291 134 L HA -0.106 4.234 4.340 0.000 0.000 0.214 134 L C 2.369 179.184 176.870 -0.091 0.000 1.120 134 L CA 2.045 56.871 54.840 -0.023 0.000 0.799 134 L CB -1.179 40.918 42.059 0.062 0.000 0.925 134 L HN 0.315 nan 8.230 nan 0.000 0.446 135 T N -1.561 112.941 114.554 -0.086 0.000 2.971 135 T HA 0.135 4.485 4.350 0.000 0.000 0.252 135 T C 0.688 175.331 174.700 -0.094 0.000 1.022 135 T CA -0.111 61.944 62.100 -0.074 0.000 0.980 135 T CB 0.079 68.921 68.868 -0.043 0.000 1.044 135 T HN -0.055 nan 8.240 nan 0.000 0.501 136 R N 2.070 122.494 120.500 -0.127 0.000 2.402 136 R HA 0.306 4.646 4.340 0.000 0.000 0.290 136 R C -2.293 173.903 176.300 -0.173 0.000 1.321 136 R CA -2.008 54.022 56.100 -0.118 0.000 1.283 136 R CB 1.247 31.498 30.300 -0.082 0.000 1.111 136 R HN 0.247 nan 8.270 nan 0.000 0.578 137 P HA -0.115 nan 4.420 nan 0.000 0.222 137 P C 0.548 177.779 177.300 -0.115 0.000 1.153 137 P CA 0.895 63.878 63.100 -0.196 0.000 0.798 137 P CB 0.398 32.001 31.700 -0.161 0.000 0.796 138 D N 0.112 120.463 120.400 -0.082 0.000 2.144 138 D HA -0.163 4.477 4.640 0.000 0.000 0.199 138 D C 1.884 178.162 176.300 -0.036 0.000 0.984 138 D CA 1.222 55.191 54.000 -0.051 0.000 0.834 138 D CB -1.124 39.651 40.800 -0.042 0.000 0.955 138 D HN 0.203 nan 8.370 nan 0.000 0.465 139 M N 0.212 119.789 119.600 -0.039 0.000 2.288 139 M HA 0.117 4.597 4.480 0.000 0.000 0.266 139 M C 2.282 178.590 176.300 0.014 0.000 1.072 139 M CA 1.409 56.700 55.300 -0.015 0.000 1.132 139 M CB -0.040 32.547 32.600 -0.021 0.000 1.386 139 M HN 0.162 nan 8.290 nan 0.000 0.432 140 G N -0.125 108.680 108.800 0.009 0.000 2.598 140 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 140 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 140 G C 1.553 176.493 174.900 0.067 0.000 1.131 140 G CA 0.184 45.339 45.100 0.092 0.000 0.785 140 G HN 0.387 nan 8.290 nan 0.000 0.539 141 R N -0.652 119.857 120.500 0.015 0.000 2.300 141 R HA 0.247 4.588 4.340 0.000 0.000 0.199 141 R C 0.609 176.918 176.300 0.015 0.000 0.920 141 R CA -0.004 56.099 56.100 0.006 0.000 1.046 141 R CB 0.342 30.631 30.300 -0.019 0.000 0.984 141 R HN 0.160 nan 8.270 nan 0.000 0.493 142 R N 0.174 120.687 120.500 0.022 0.000 2.854 142 R HA 0.424 4.764 4.340 0.000 0.000 0.271 142 R C -0.762 175.558 176.300 0.033 0.000 0.996 142 R CA -0.876 55.237 56.100 0.021 0.000 0.961 142 R CB 1.743 32.050 30.300 0.011 0.000 1.182 142 R HN -0.078 nan 8.270 nan 0.000 0.479 143 L N 0.927 122.167 121.223 0.028 0.000 2.375 143 L HA 0.281 4.621 4.340 0.000 0.000 0.271 143 L C 0.899 177.783 176.870 0.023 0.000 1.107 143 L CA -0.572 54.285 54.840 0.029 0.000 0.806 143 L CB 1.286 43.356 42.059 0.018 0.000 1.146 143 L HN 0.696 nan 8.230 nan 0.000 0.447 147 A N 1.228 124.039 122.820 -0.015 0.000 1.930 147 A HA -0.014 4.306 4.320 0.000 0.000 0.215 147 A C 2.197 179.745 177.584 -0.059 0.000 1.176 147 A CA 1.190 53.208 52.037 -0.032 0.000 0.632 147 A CB -0.324 18.669 19.000 -0.011 0.000 0.819 147 A HN 0.066 nan 8.150 nan 0.000 0.445 148 V N 0.491 120.380 119.914 -0.041 0.000 2.626 148 V HA -0.168 3.953 4.120 0.000 0.000 0.252 148 V C 2.324 178.387 176.094 -0.053 0.000 1.067 148 V CA 1.857 64.130 62.300 -0.046 0.000 1.081 148 V CB -0.700 31.107 31.823 -0.026 0.000 0.686 148 V HN 0.484 nan 8.190 nan 0.000 0.468 149 E N 0.702 120.876 120.200 -0.044 0.000 2.112 149 E HA -0.037 4.313 4.350 0.000 0.000 0.190 149 E C 2.375 178.942 176.600 -0.054 0.000 0.979 149 E CA 1.351 57.727 56.400 -0.040 0.000 0.814 149 E CB -0.405 29.279 29.700 -0.027 0.000 0.762 149 E HN 0.567 nan 8.360 nan 0.000 0.460 150 A N 0.778 123.557 122.820 -0.068 0.000 1.968 150 A HA -0.093 4.227 4.320 0.000 0.000 0.217 150 A C 2.179 179.684 177.584 -0.132 0.000 1.169 150 A CA 0.863 52.849 52.037 -0.084 0.000 0.638 150 A CB -0.312 18.639 19.000 -0.081 0.000 0.812 150 A HN 0.120 nan 8.150 nan 0.000 0.446 151 L N -0.429 120.687 121.223 -0.177 0.000 2.095 151 L HA 0.084 4.424 4.340 0.000 0.000 0.204 151 L C 1.352 178.141 176.870 -0.134 0.000 1.080 151 L CA 1.407 56.102 54.840 -0.242 0.000 0.759 151 L CB -0.445 41.432 42.059 -0.304 0.000 0.914 151 L HN 0.214 nan 8.230 nan 0.000 0.439 157 A N 2.200 125.032 122.820 0.019 0.000 2.331 157 A HA 0.735 5.055 4.320 0.000 0.000 0.283 157 A C 0.703 178.297 177.584 0.016 0.000 1.142 157 A CA 0.255 52.301 52.037 0.015 0.000 0.812 157 A CB -0.256 18.748 19.000 0.007 0.000 1.074 157 A HN 1.873 nan 8.150 nan 0.000 0.497 158 N N 0.193 118.902 118.700 0.015 0.000 2.708 158 N HA -0.107 4.633 4.740 0.000 0.000 0.255 158 N C -2.648 172.871 175.510 0.015 0.000 1.046 158 N CA 1.023 54.080 53.050 0.010 0.000 0.715 158 N CB -1.448 37.043 38.487 0.005 0.000 0.895 158 N HN 0.585 nan 8.380 nan 0.000 0.545 159 P HA 0.281 nan 4.420 nan 0.000 0.279 159 P C 0.333 177.645 177.300 0.021 0.000 1.276 159 P CA -0.165 62.951 63.100 0.026 0.000 0.801 159 P CB 0.986 32.708 31.700 0.038 0.000 1.127 160 D N -0.996 119.421 120.400 0.028 0.000 2.262 160 D HA 0.046 4.687 4.640 0.000 0.000 0.212 160 D C 0.403 176.726 176.300 0.039 0.000 0.964 160 D CA 1.118 55.140 54.000 0.036 0.000 0.875 160 D CB 0.079 40.905 40.800 0.044 0.000 0.996 160 D HN 0.216 nan 8.370 nan 0.000 0.497 161 V N 0.065 119.999 119.914 0.033 0.000 2.525 161 V HA 0.605 4.725 4.120 0.000 0.000 0.299 161 V C -0.920 175.188 176.094 0.024 0.000 1.034 161 V CA -0.989 61.329 62.300 0.030 0.000 0.863 161 V CB 1.896 33.735 31.823 0.027 0.000 0.999 161 V HN -0.192 nan 8.190 nan 0.000 0.423 162 Q N 3.644 123.456 119.800 0.019 0.000 2.327 162 Q HA 0.668 5.009 4.340 0.000 0.000 0.270 162 Q C -1.435 174.545 176.000 -0.033 0.000 1.022 162 Q CA -0.427 55.384 55.803 0.014 0.000 0.773 162 Q CB 2.063 30.827 28.738 0.044 0.000 1.251 162 Q HN 0.799 nan 8.270 nan 0.000 0.457 163 V N 4.839 124.714 119.914 -0.065 0.000 2.383 163 V HA 0.554 4.674 4.120 0.000 0.000 0.275 163 V C -0.319 175.619 176.094 -0.260 0.000 1.036 163 V CA -0.635 61.600 62.300 -0.108 0.000 0.889 163 V CB 1.320 33.102 31.823 -0.069 0.000 0.985 163 V HN 0.658 nan 8.190 nan 0.000 0.459 164 V N 6.396 126.145 119.914 -0.274 0.000 2.628 164 V HA 0.586 4.706 4.120 0.000 0.000 0.306 164 V C -0.305 175.675 176.094 -0.190 0.000 1.045 164 V CA -0.560 61.471 62.300 -0.449 0.000 0.905 164 V CB 2.067 33.635 31.823 -0.425 0.000 0.997 164 V HN 0.697 nan 8.190 nan 0.000 0.436 165 I N 2.771 123.258 120.570 -0.138 0.000 2.498 165 I HA 0.633 4.804 4.170 0.000 0.000 0.290 165 I C -0.240 175.841 176.117 -0.060 0.000 1.032 165 I CA -0.104 61.233 61.300 0.062 0.000 1.073 165 I CB 2.119 40.309 38.000 0.317 0.000 1.251 165 I HN 0.621 nan 8.210 nan 0.000 0.426 166 S N 3.019 118.683 115.700 -0.059 0.000 2.540 166 S HA 0.248 4.718 4.470 0.000 0.000 0.275 166 S C 0.421 174.992 174.600 -0.050 0.000 1.123 166 S CA -0.749 57.283 58.200 -0.279 0.000 0.907 166 S CB 1.222 64.293 63.200 -0.215 0.000 1.081 166 S HN 0.756 nan 8.310 nan 0.000 0.476 167 D N 3.341 123.698 120.400 -0.072 0.000 2.144 167 D HA 0.056 4.697 4.640 0.000 0.000 0.199 167 D C 1.491 177.767 176.300 -0.040 0.000 0.984 167 D CA 1.683 55.704 54.000 0.034 0.000 0.834 167 D CB -1.180 39.633 40.800 0.022 0.000 0.955 167 D HN 1.032 nan 8.370 nan 0.000 0.465 168 G N 1.351 110.086 108.800 -0.108 0.000 2.602 168 G HA2 -0.350 3.610 3.960 0.000 0.000 0.310 168 G HA3 -0.350 3.610 3.960 0.000 0.000 0.310 168 G C 0.726 175.633 174.900 0.012 0.000 1.183 168 G CA 0.648 45.748 45.100 0.000 0.000 0.979 168 G HN 0.421 nan 8.290 nan 0.000 0.545 169 L N 0.794 122.083 121.223 0.109 0.000 2.693 169 L HA 0.542 4.883 4.340 0.000 0.000 0.235 169 L C 0.913 177.818 176.870 0.059 0.000 1.127 169 L CA 0.849 55.771 54.840 0.137 0.000 0.914 169 L CB 0.816 42.974 42.059 0.165 0.000 1.193 169 L HN 0.473 nan 8.230 nan 0.000 0.502 170 S N -1.634 114.082 115.700 0.026 0.000 2.720 170 S HA 0.250 4.720 4.470 0.000 0.000 0.278 170 S C 0.667 175.253 174.600 -0.024 0.000 1.172 170 S CA -0.466 57.732 58.200 -0.003 0.000 1.019 170 S CB 1.429 64.627 63.200 -0.003 0.000 1.049 170 S HN 0.043 nan 8.310 nan 0.000 0.483 171 T N 3.360 117.881 114.554 -0.056 0.000 2.857 171 T HA -0.066 4.284 4.350 0.000 0.000 0.266 171 T C 1.064 175.688 174.700 -0.126 0.000 1.048 171 T CA 1.351 63.395 62.100 -0.094 0.000 1.139 171 T CB -0.292 68.497 68.868 -0.132 0.000 0.874 171 T HN 0.625 nan 8.240 nan 0.000 0.455 172 D N 1.665 122.000 120.400 -0.109 0.000 2.182 172 D HA -0.033 4.607 4.640 0.000 0.000 0.201 172 D C 2.254 178.510 176.300 -0.072 0.000 0.986 172 D CA 1.089 55.023 54.000 -0.111 0.000 0.847 172 D CB -0.433 40.314 40.800 -0.088 0.000 0.942 172 D HN 0.407 nan 8.370 nan 0.000 0.467 173 A N 0.609 123.405 122.820 -0.040 0.000 2.019 173 A HA -0.143 4.177 4.320 0.000 0.000 0.219 173 A C 2.097 179.707 177.584 0.043 0.000 1.164 173 A CA 0.836 52.873 52.037 0.001 0.000 0.644 173 A CB -0.287 18.721 19.000 0.014 0.000 0.805 173 A HN 0.124 nan 8.150 nan 0.000 0.449 174 I N -0.547 120.042 120.570 0.031 0.000 2.296 174 I HA -0.093 4.077 4.170 0.000 0.000 0.242 174 I C 2.393 178.551 176.117 0.068 0.000 1.087 174 I CA 1.813 63.176 61.300 0.106 0.000 1.393 174 I CB -1.843 36.230 38.000 0.121 0.000 1.093 174 I HN 0.233 nan 8.210 nan 0.000 0.421 175 T N 1.012 115.448 114.554 -0.197 0.000 2.857 175 T HA -0.033 4.317 4.350 0.000 0.000 0.266 175 T C 2.169 176.840 174.700 -0.048 0.000 1.048 175 T CA 0.872 62.737 62.100 -0.392 0.000 1.139 175 T CB -0.258 68.174 68.868 -0.726 0.000 0.874 175 T HN 0.055 nan 8.240 nan 0.000 0.455 176 V N 2.528 122.427 119.914 -0.025 0.000 2.453 176 V HA -0.076 4.045 4.120 0.000 0.000 0.247 176 V C 2.104 178.258 176.094 0.100 0.000 1.048 176 V CA 1.311 63.630 62.300 0.032 0.000 1.049 176 V CB -0.394 31.433 31.823 0.008 0.000 0.672 176 V HN 0.484 nan 8.190 nan 0.000 0.457 177 N N -1.535 117.238 118.700 0.123 0.000 2.373 177 N HA -0.015 4.725 4.740 0.000 0.000 0.181 177 N C 1.543 177.151 175.510 0.164 0.000 1.082 177 N CA 0.339 53.465 53.050 0.126 0.000 0.885 177 N CB 0.040 38.589 38.487 0.104 0.000 0.977 177 N HN 0.563 nan 8.380 nan 0.000 0.462 178 Y N 2.540 122.924 120.300 0.139 0.000 2.030 178 Y HA -0.293 4.258 4.550 0.000 0.000 0.274 178 Y C 2.550 178.519 175.900 0.116 0.000 1.153 178 Y CA 2.147 60.355 58.100 0.179 0.000 1.115 178 Y CB -0.143 38.537 38.460 0.367 0.000 0.969 178 Y HN -0.013 nan 8.280 nan 0.000 0.488 179 E N 0.304 120.674 120.200 0.282 0.000 2.204 179 E HA -0.217 4.134 4.350 0.000 0.000 0.195 179 E C 1.905 178.518 176.600 0.022 0.000 0.990 179 E CA 1.678 58.164 56.400 0.143 0.000 0.821 179 E CB -0.229 29.574 29.700 0.172 0.000 0.750 179 E HN 0.624 nan 8.360 nan 0.000 0.477 180 E N -0.895 119.323 120.200 0.029 0.000 2.442 180 E HA 0.044 4.394 4.350 0.000 0.000 0.195 180 E C 1.606 178.188 176.600 -0.031 0.000 1.030 180 E CA 0.309 56.712 56.400 0.006 0.000 0.869 180 E CB 0.230 29.946 29.700 0.027 0.000 0.857 180 E HN 0.397 nan 8.360 nan 0.000 0.505 181 I N -0.397 120.131 120.570 -0.071 0.000 3.812 181 I HA -0.069 4.101 4.170 0.000 0.000 0.292 181 I C 1.747 177.772 176.117 -0.153 0.000 1.206 181 I CA -0.010 61.236 61.300 -0.089 0.000 1.370 181 I CB 0.322 38.287 38.000 -0.060 0.000 1.328 181 I HN 0.082 nan 8.210 nan 0.000 0.453 182 L N 2.279 123.324 121.223 -0.297 0.000 2.007 182 L HA 0.022 4.362 4.340 0.000 0.000 0.205 182 L C -0.530 176.209 176.870 -0.219 0.000 1.073 182 L CA 2.328 56.949 54.840 -0.364 0.000 0.744 182 L CB -2.217 39.335 42.059 -0.845 0.000 0.898 182 L HN 0.076 nan 8.230 nan 0.000 0.435 183 P HA -0.119 nan 4.420 nan 0.000 0.214 183 P C -1.442 175.818 177.300 -0.067 0.000 1.163 183 P CA 2.017 65.060 63.100 -0.095 0.000 0.889 183 P CB -1.294 30.368 31.700 -0.064 0.000 0.790 184 P HA -0.101 nan 4.420 nan 0.000 0.221 184 P C 1.680 178.954 177.300 -0.043 0.000 1.150 184 P CA 0.939 64.013 63.100 -0.043 0.000 0.800 184 P CB -0.327 31.350 31.700 -0.038 0.000 0.787 185 L N -0.736 120.453 121.223 -0.058 0.000 2.027 185 L HA -0.084 4.256 4.340 0.000 0.000 0.206 185 L C 2.289 179.136 176.870 -0.039 0.000 1.074 185 L CA 2.133 56.943 54.840 -0.049 0.000 0.745 185 L CB -1.292 40.728 42.059 -0.063 0.000 0.898 185 L HN -0.216 nan 8.230 nan 0.000 0.433 186 M N -0.288 119.285 119.600 -0.046 0.000 2.213 186 M HA -0.062 4.418 4.480 0.000 0.000 0.263 186 M C 2.373 178.661 176.300 -0.020 0.000 1.062 186 M CA 1.555 56.837 55.300 -0.030 0.000 1.105 186 M CB -1.744 30.837 32.600 -0.031 0.000 1.385 186 M HN 0.500 nan 8.290 nan 0.000 0.417 187 A N 0.107 122.913 122.820 -0.023 0.000 1.929 187 A HA 0.116 4.436 4.320 0.000 0.000 0.216 187 A C 2.442 180.019 177.584 -0.013 0.000 1.176 187 A CA 1.636 53.663 52.037 -0.016 0.000 0.628 187 A CB -1.201 17.788 19.000 -0.018 0.000 0.816 187 A HN 0.487 nan 8.150 nan 0.000 0.444 188 G N -0.151 108.639 108.800 -0.016 0.000 2.394 188 G HA2 -0.086 3.874 3.960 0.000 0.000 0.215 188 G HA3 -0.086 3.874 3.960 0.000 0.000 0.215 188 G C 1.518 176.413 174.900 -0.008 0.000 1.165 188 G CA 0.918 46.011 45.100 -0.013 0.000 0.784 188 G HN 0.411 nan 8.290 nan 0.000 0.535 189 L N -0.172 121.046 121.223 -0.008 0.000 2.141 189 L HA 0.034 4.375 4.340 0.000 0.000 0.209 189 L C 2.824 179.695 176.870 0.002 0.000 1.094 189 L CA 0.829 55.668 54.840 -0.002 0.000 0.763 189 L CB -0.176 41.882 42.059 -0.001 0.000 0.908 189 L HN 0.037 nan 8.230 nan 0.000 0.437 190 K N 0.378 120.777 120.400 -0.000 0.000 2.228 190 K HA -0.003 4.317 4.320 0.000 0.000 0.202 190 K C 0.574 177.175 176.600 0.001 0.000 1.051 190 K CA 0.578 56.866 56.287 0.002 0.000 0.960 190 K CB 0.118 32.618 32.500 0.001 0.000 0.743 190 K HN 0.353 nan 8.250 nan 0.000 0.458 191 Q N 0.580 120.379 119.800 -0.001 0.000 2.381 191 Q HA 0.247 4.587 4.340 0.000 0.000 0.243 191 Q C -0.434 175.567 176.000 0.000 0.000 1.154 191 Q CA -0.054 55.749 55.803 -0.001 0.000 0.899 191 Q CB 0.498 29.234 28.738 -0.003 0.000 1.396 191 Q HN 0.238 nan 8.270 nan 0.000 0.485 192 A N 3.164 125.985 122.820 0.002 0.000 2.312 192 A HA -0.036 4.284 4.320 0.000 0.000 0.286 192 A C 0.620 178.206 177.584 0.004 0.000 1.425 192 A CA 0.700 52.739 52.037 0.003 0.000 0.748 192 A CB -1.909 17.092 19.000 0.001 0.000 1.126 192 A HN 1.176 nan 8.150 nan 0.000 0.368 193 G N -1.854 106.950 108.800 0.006 0.000 2.673 193 G HA2 0.422 4.382 3.960 0.000 0.000 0.566 193 G HA3 0.422 4.382 3.960 0.000 0.000 0.566 193 G C -0.909 173.997 174.900 0.010 0.000 1.170 193 G CA 0.086 45.190 45.100 0.007 0.000 1.242 193 G HN 1.605 nan 8.290 nan 0.000 0.568 194 L N 0.375 121.606 121.223 0.013 0.000 2.311 194 L HA 0.780 5.121 4.340 0.000 0.000 0.245 194 L C 0.693 177.574 176.870 0.018 0.000 1.181 194 L CA -1.183 53.667 54.840 0.017 0.000 1.167 194 L CB 0.799 42.870 42.059 0.021 0.000 1.646 194 L HN 0.404 nan 8.230 nan 0.000 0.491 195 K N 0.483 120.896 120.400 0.021 0.000 2.336 195 K HA 0.313 4.633 4.320 0.000 0.000 0.290 195 K C -1.125 175.489 176.600 0.024 0.000 1.067 195 K CA 0.036 56.336 56.287 0.022 0.000 0.962 195 K CB 0.129 32.642 32.500 0.023 0.000 1.008 195 K HN 0.358 nan 8.250 nan 0.000 0.467 196 V N 4.871 124.799 119.914 0.023 0.000 2.394 196 V HA 0.521 4.641 4.120 0.000 0.000 0.282 196 V C 0.410 176.524 176.094 0.033 0.000 1.031 196 V CA -0.328 61.986 62.300 0.024 0.000 0.881 196 V CB 1.170 33.003 31.823 0.017 0.000 0.982 196 V HN 0.904 nan 8.190 nan 0.000 0.451 197 G N 3.769 112.594 108.800 0.041 0.000 2.653 197 G HA2 0.300 4.260 3.960 0.000 0.000 0.265 197 G HA3 0.300 4.260 3.960 0.000 0.000 0.265 197 G C 0.066 175.014 174.900 0.079 0.000 1.237 197 G CA -0.023 45.115 45.100 0.065 0.000 0.946 197 G HN 0.848 nan 8.290 nan 0.000 0.522 198 T N 1.831 116.458 114.554 0.122 0.000 2.761 198 T HA 0.443 4.793 4.350 0.000 0.000 0.296 198 T C -2.129 172.702 174.700 0.218 0.000 0.934 198 T CA -1.416 60.773 62.100 0.149 0.000 1.091 198 T CB 0.887 69.844 68.868 0.148 0.000 0.896 198 T HN 0.297 nan 8.240 nan 0.000 0.515 199 P HA 0.341 nan 4.420 nan 0.000 0.280 199 P C -1.070 176.340 177.300 0.184 0.000 1.244 199 P CA -0.292 62.844 63.100 0.061 0.000 0.784 199 P CB 0.280 32.008 31.700 0.047 0.000 0.913 200 F N 0.815 120.831 119.950 0.109 0.000 2.662 200 F HA 0.670 5.197 4.527 0.000 0.000 0.312 200 F C -1.782 174.130 175.800 0.188 0.000 1.113 200 F CA -1.838 56.240 58.000 0.130 0.000 0.951 200 F CB 1.200 40.250 39.000 0.084 0.000 1.344 200 F HN 0.131 nan 8.300 nan 0.000 0.462 201 F N 2.744 122.861 119.950 0.278 0.000 2.361 201 F HA 0.699 5.226 4.527 0.000 0.000 0.364 201 F C -1.201 174.721 175.800 0.204 0.000 1.117 201 F CA -0.948 57.150 58.000 0.164 0.000 1.071 201 F CB 1.176 40.244 39.000 0.112 0.000 1.188 201 F HN 0.416 nan 8.300 nan 0.000 0.464 202 V N 7.391 127.085 119.914 -0.367 0.000 2.385 202 V HA 0.338 4.458 4.120 0.000 0.000 0.269 202 V C 0.276 175.956 176.094 -0.691 0.000 1.043 202 V CA -0.600 61.523 62.300 -0.296 0.000 0.906 202 V CB 0.992 32.780 31.823 -0.060 0.000 0.995 202 V HN 0.699 nan 8.190 nan 0.000 0.467 203 R N 3.677 123.904 120.500 -0.455 0.000 2.441 203 R HA 0.319 4.660 4.340 0.000 0.000 0.284 203 R C -0.609 175.534 176.300 -0.262 0.000 1.070 203 R CA -0.327 55.492 56.100 -0.469 0.000 1.047 203 R CB 0.227 30.365 30.300 -0.270 0.000 1.016 203 R HN 0.671 nan 8.270 nan 0.000 0.477 204 Y N -0.755 119.399 120.300 -0.243 0.000 3.305 204 Y HA -0.199 4.351 4.550 0.000 0.000 0.209 204 Y C 0.279 176.183 175.900 0.006 0.000 1.354 204 Y CA 0.915 58.844 58.100 -0.285 0.000 1.392 204 Y CB -1.925 36.506 38.460 -0.047 0.000 1.446 204 Y HN 0.787 nan 8.280 nan 0.000 0.553 205 G N 0.920 109.745 108.800 0.041 0.000 2.367 205 G HA2 0.746 4.707 3.960 0.000 0.000 0.314 205 G HA3 0.746 4.707 3.960 0.000 0.000 0.314 205 G C -0.199 174.833 174.900 0.220 0.000 1.130 205 G CA -1.117 44.052 45.100 0.114 0.000 0.864 205 G HN 0.197 nan 8.290 nan 0.000 0.486 206 R N 1.304 121.893 120.500 0.148 0.000 2.803 206 R HA 0.332 4.673 4.340 0.000 0.000 0.276 206 R C 1.365 177.645 176.300 -0.034 0.000 0.978 206 R CA -0.752 55.384 56.100 0.059 0.000 0.939 206 R CB 1.947 32.250 30.300 0.005 0.000 1.179 206 R HN 0.468 nan 8.270 nan 0.000 0.472 207 V N 0.160 119.993 119.914 -0.135 0.000 2.380 207 V HA -0.255 3.865 4.120 0.000 0.000 0.251 207 V C 1.542 177.565 176.094 -0.118 0.000 1.063 207 V CA 1.522 63.693 62.300 -0.214 0.000 1.055 207 V CB -0.514 30.961 31.823 -0.580 0.000 0.657 207 V HN 0.707 nan 8.190 nan 0.000 0.455 208 K N -0.233 120.110 120.400 -0.095 0.000 2.515 208 K HA 0.120 4.441 4.320 0.000 0.000 0.196 208 K C 1.904 178.493 176.600 -0.018 0.000 1.038 208 K CA 1.398 57.655 56.287 -0.051 0.000 0.967 208 K CB -0.315 32.158 32.500 -0.046 0.000 0.780 208 K HN 0.618 nan 8.250 nan 0.000 0.483 209 I N 1.763 122.328 120.570 -0.008 0.000 2.830 209 I HA -0.214 3.956 4.170 0.000 0.000 0.263 209 I C 2.155 178.292 176.117 0.032 0.000 1.230 209 I CA 0.992 62.304 61.300 0.019 0.000 1.480 209 I CB 0.058 38.079 38.000 0.035 0.000 1.095 209 I HN 0.210 nan 8.210 nan 0.000 0.455 210 E N -0.242 119.970 120.200 0.021 0.000 2.418 210 E HA -0.208 4.143 4.350 0.000 0.000 0.197 210 E C 1.009 177.628 176.600 0.032 0.000 1.026 210 E CA 0.842 57.263 56.400 0.034 0.000 0.862 210 E CB -0.160 29.558 29.700 0.029 0.000 0.799 210 E HN 0.463 nan 8.360 nan 0.000 0.518 211 D N 1.325 121.737 120.400 0.020 0.000 2.137 211 D HA -0.161 4.480 4.640 0.000 0.000 0.202 211 D C 1.913 178.223 176.300 0.016 0.000 0.970 211 D CA 0.929 54.938 54.000 0.014 0.000 0.837 211 D CB -0.217 40.588 40.800 0.007 0.000 0.981 211 D HN 0.318 nan 8.370 nan 0.000 0.475 212 Q N 0.247 120.060 119.800 0.022 0.000 2.119 212 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 212 Q C 2.289 178.311 176.000 0.036 0.000 0.972 212 Q CA 0.675 56.492 55.803 0.023 0.000 0.847 212 Q CB 0.041 28.792 28.738 0.023 0.000 0.903 212 Q HN 0.260 nan 8.270 nan 0.000 0.433 213 I N -0.033 120.576 120.570 0.064 0.000 2.315 213 I HA -0.178 3.992 4.170 0.000 0.000 0.248 213 I C 2.223 178.390 176.117 0.083 0.000 1.117 213 I CA 1.038 62.404 61.300 0.110 0.000 1.404 213 I CB -0.464 37.654 38.000 0.196 0.000 1.071 213 I HN 0.333 nan 8.210 nan 0.000 0.419 214 G N 0.116 108.945 108.800 0.048 0.000 2.408 214 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 214 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 214 G C 1.556 176.456 174.900 0.001 0.000 1.150 214 G CA 0.386 45.496 45.100 0.017 0.000 0.776 214 G HN 0.373 nan 8.290 nan 0.000 0.542 215 E N -0.115 120.087 120.200 0.003 0.000 2.072 215 E HA -0.010 4.340 4.350 0.000 0.000 0.190 215 E C 2.540 179.139 176.600 -0.001 0.000 0.982 215 E CA 0.411 56.808 56.400 -0.005 0.000 0.803 215 E CB -0.068 29.631 29.700 -0.003 0.000 0.755 215 E HN 0.453 nan 8.360 nan 0.000 0.453 216 I N 0.997 121.571 120.570 0.006 0.000 2.163 216 I HA -0.266 3.904 4.170 0.000 0.000 0.240 216 I C 2.263 178.380 176.117 -0.000 0.000 1.081 216 I CA 1.085 62.384 61.300 -0.001 0.000 1.353 216 I CB -0.048 37.948 38.000 -0.007 0.000 1.054 216 I HN 0.088 nan 8.210 nan 0.000 0.407 217 L N 0.002 121.235 121.223 0.016 0.000 2.341 217 L HA 0.153 4.493 4.340 0.000 0.000 0.214 217 L C 1.372 178.251 176.870 0.015 0.000 1.115 217 L CA 0.633 55.486 54.840 0.022 0.000 0.820 217 L CB -0.510 41.587 42.059 0.063 0.000 0.944 217 L HN 0.519 nan 8.230 nan 0.000 0.452 218 G N 0.916 109.719 108.800 0.004 0.000 2.212 218 G HA2 -0.213 3.747 3.960 0.000 0.000 0.255 218 G HA3 -0.213 3.747 3.960 0.000 0.000 0.255 218 G C 0.238 175.127 174.900 -0.018 0.000 1.062 218 G CA 0.050 45.143 45.100 -0.011 0.000 0.815 218 G HN 0.479 nan 8.290 nan 0.000 0.497 219 A N -0.220 122.591 122.820 -0.014 0.000 2.401 219 A HA 0.701 5.021 4.320 0.000 0.000 0.259 219 A C 1.454 178.988 177.584 -0.082 0.000 1.103 219 A CA 0.365 52.390 52.037 -0.020 0.000 0.789 219 A CB 0.533 19.539 19.000 0.011 0.000 1.035 219 A HN 0.230 nan 8.150 nan 0.000 0.491 220 K N 1.122 121.470 120.400 -0.087 0.000 2.116 220 K HA 0.062 4.382 4.320 0.000 0.000 0.203 220 K C 0.026 176.506 176.600 -0.200 0.000 1.052 220 K CA 1.030 57.199 56.287 -0.197 0.000 0.952 220 K CB -0.220 32.247 32.500 -0.055 0.000 0.729 220 K HN 0.445 nan 8.250 nan 0.000 0.446 221 V N 1.949 121.846 119.914 -0.028 0.000 2.577 221 V HA 0.232 4.352 4.120 0.000 0.000 0.303 221 V C -0.788 175.321 176.094 0.024 0.000 1.042 221 V CA -0.922 61.401 62.300 0.038 0.000 0.872 221 V CB 2.328 34.219 31.823 0.113 0.000 0.998 221 V HN -0.207 nan 8.190 nan 0.000 0.423 222 V N 6.280 126.210 119.914 0.026 0.000 2.384 222 V HA 0.518 4.638 4.120 0.000 0.000 0.287 222 V C -0.130 175.982 176.094 0.031 0.000 1.020 222 V CA -0.516 61.797 62.300 0.022 0.000 0.850 222 V CB 1.829 33.665 31.823 0.022 0.000 0.987 222 V HN 0.779 nan 8.190 nan 0.000 0.436 223 I N 6.418 126.996 120.570 0.013 0.000 2.354 223 I HA 0.593 4.763 4.170 0.000 0.000 0.292 223 I C -1.240 174.880 176.117 0.004 0.000 0.989 223 I CA -0.759 60.551 61.300 0.018 0.000 1.188 223 I CB 1.512 39.516 38.000 0.007 0.000 1.342 223 I HN 0.631 nan 8.210 nan 0.000 0.457 224 L N 8.548 129.799 121.223 0.047 0.000 2.298 224 L HA 0.502 4.842 4.340 0.000 0.000 0.284 224 L C -1.349 175.573 176.870 0.087 0.000 1.013 224 L CA -0.317 54.552 54.840 0.050 0.000 0.824 224 L CB 1.314 43.420 42.059 0.079 0.000 1.221 224 L HN 0.569 nan 8.230 nan 0.000 0.418 225 L N 6.441 127.697 121.223 0.055 0.000 2.260 225 L HA 0.666 5.006 4.340 0.000 0.000 0.289 225 L C -0.425 176.509 176.870 0.106 0.000 1.057 225 L CA -0.595 54.292 54.840 0.078 0.000 0.811 225 L CB 1.390 43.487 42.059 0.064 0.000 1.184 225 L HN 0.493 nan 8.230 nan 0.000 0.429 226 V N 2.275 122.270 119.914 0.134 0.000 3.012 226 V HA 0.704 4.825 4.120 0.000 0.000 0.307 226 V C 0.007 176.181 176.094 0.134 0.000 1.166 226 V CA -0.350 62.029 62.300 0.132 0.000 0.974 226 V CB 2.363 34.273 31.823 0.145 0.000 1.040 226 V HN 0.744 nan 8.190 nan 0.000 0.428 227 G N 4.446 113.307 108.800 0.102 0.000 2.358 227 G HA2 0.460 4.420 3.960 0.000 0.000 0.273 227 G HA3 0.460 4.420 3.960 0.000 0.000 0.273 227 G C -0.055 174.906 174.900 0.102 0.000 1.215 227 G CA -0.099 45.051 45.100 0.083 0.000 0.910 227 G HN 0.977 nan 8.290 nan 0.000 0.467 228 E N 2.672 122.933 120.200 0.101 0.000 2.371 228 E HA 0.219 4.570 4.350 0.000 0.000 0.257 228 E C 0.356 177.000 176.600 0.073 0.000 1.134 228 E CA -0.908 55.556 56.400 0.107 0.000 0.919 228 E CB 0.969 30.734 29.700 0.108 0.000 1.025 228 E HN 0.535 nan 8.360 nan 0.000 0.438 229 R N 1.215 121.760 120.500 0.076 0.000 2.585 229 R HA 0.119 4.459 4.340 0.000 0.000 0.275 229 R C -2.414 173.907 176.300 0.035 0.000 1.018 229 R CA -1.064 55.072 56.100 0.061 0.000 1.072 229 R CB -0.788 29.549 30.300 0.062 0.000 0.953 229 R HN 0.287 nan 8.270 nan 0.000 0.419 230 P HA 0.160 nan 4.420 nan 0.000 0.271 230 P C -0.115 177.184 177.300 -0.001 0.000 1.216 230 P CA -0.039 63.059 63.100 -0.002 0.000 0.776 230 P CB 0.805 32.502 31.700 -0.006 0.000 0.881 231 G N 1.425 110.211 108.800 -0.023 0.000 2.557 231 G HA2 0.166 4.126 3.960 0.000 0.000 0.292 231 G HA3 0.166 4.126 3.960 0.000 0.000 0.292 231 G C 0.859 175.739 174.900 -0.034 0.000 1.237 231 G CA -0.704 44.382 45.100 -0.023 0.000 0.978 231 G HN 0.524 nan 8.290 nan 0.000 0.498 232 L N -0.175 121.013 121.223 -0.058 0.000 1.970 232 L HA -0.037 4.303 4.340 0.000 0.000 0.212 232 L C 2.359 179.170 176.870 -0.098 0.000 1.071 232 L CA 2.090 56.864 54.840 -0.111 0.000 0.751 232 L CB -0.263 41.651 42.059 -0.241 0.000 0.889 232 L HN 0.648 nan 8.230 nan 0.000 0.432 233 G N -1.645 107.105 108.800 -0.083 0.000 3.393 233 G HA2 0.058 4.019 3.960 0.000 0.000 0.255 233 G HA3 0.058 4.019 3.960 0.000 0.000 0.255 233 G C 0.090 174.959 174.900 -0.052 0.000 1.097 233 G CA -0.094 44.968 45.100 -0.063 0.000 0.780 233 G HN 0.291 nan 8.290 nan 0.000 0.540 234 Q N 0.569 120.329 119.800 -0.066 0.000 2.284 234 Q HA 0.355 4.696 4.340 0.000 0.000 0.269 234 Q C -0.331 175.606 176.000 -0.105 0.000 1.026 234 Q CA -0.320 55.424 55.803 -0.097 0.000 0.831 234 Q CB 1.869 30.525 28.738 -0.137 0.000 1.322 234 Q HN 0.116 nan 8.270 nan 0.000 0.419 235 S N 1.661 117.294 115.700 -0.111 0.000 2.666 235 S HA 0.095 4.565 4.470 0.000 0.000 0.239 235 S C 0.386 174.923 174.600 -0.104 0.000 1.031 235 S CA 0.257 58.403 58.200 -0.090 0.000 1.015 235 S CB 0.043 63.202 63.200 -0.069 0.000 0.981 235 S HN 0.705 nan 8.310 nan 0.000 0.547 236 E N 1.094 121.199 120.200 -0.159 0.000 2.569 236 E HA 0.307 4.657 4.350 0.000 0.000 0.205 236 E C -0.123 176.373 176.600 -0.174 0.000 1.006 236 E CA -0.306 56.017 56.400 -0.128 0.000 0.985 236 E CB 0.364 30.020 29.700 -0.074 0.000 1.060 236 E HN 0.223 nan 8.360 nan 0.000 0.460 237 S N 1.567 117.114 115.700 -0.255 0.000 2.455 237 S HA 0.268 4.738 4.470 0.000 0.000 0.278 237 S C -0.355 174.253 174.600 0.014 0.000 1.216 237 S CA -0.663 57.444 58.200 -0.155 0.000 1.055 237 S CB 0.294 63.400 63.200 -0.156 0.000 0.939 237 S HN 0.460 nan 8.310 nan 0.000 0.494 238 L N 4.875 126.147 121.223 0.082 0.000 2.325 238 L HA 0.679 5.019 4.340 0.000 0.000 0.278 238 L C -0.289 176.615 176.870 0.056 0.000 1.023 238 L CA -0.163 54.722 54.840 0.074 0.000 0.811 238 L CB 1.967 44.074 42.059 0.079 0.000 1.249 238 L HN 0.585 nan 8.230 nan 0.000 0.431 239 S N 2.453 118.181 115.700 0.046 0.000 2.568 239 S HA 0.488 4.958 4.470 0.000 0.000 0.302 239 S C -1.297 173.263 174.600 -0.066 0.000 1.082 239 S CA -0.587 57.579 58.200 -0.056 0.000 1.009 239 S CB 1.631 64.760 63.200 -0.117 0.000 1.069 239 S HN 0.781 nan 8.310 nan 0.000 0.500 240 C N 3.679 122.870 119.300 -0.183 0.000 2.319 240 C HA 0.718 5.178 4.460 0.000 0.000 0.323 240 C C -1.505 173.332 174.990 -0.255 0.000 1.277 240 C CA -0.681 58.268 59.018 -0.115 0.000 1.517 240 C CB -1.454 26.247 27.740 -0.066 0.000 2.206 240 C HN 0.806 nan 8.230 nan 0.000 0.486 241 Y N 4.396 124.705 120.300 0.016 0.000 2.331 241 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 241 Y C 0.565 176.474 175.900 0.015 0.000 0.976 241 Y CA -0.134 57.976 58.100 0.017 0.000 1.137 241 Y CB 1.520 39.992 38.460 0.019 0.000 1.172 241 Y HN 0.967 nan 8.280 nan 0.000 0.478 242 A N 2.995 125.896 122.820 0.135 0.000 2.393 242 A HA 0.907 5.228 4.320 0.000 0.000 0.306 242 A C -1.222 176.422 177.584 0.100 0.000 1.050 242 A CA -0.735 51.358 52.037 0.094 0.000 0.724 242 A CB 0.986 20.020 19.000 0.056 0.000 1.248 242 A HN 0.582 nan 8.150 nan 0.000 0.424 243 V N -0.480 119.490 119.914 0.093 0.000 2.962 243 V HA 0.648 4.768 4.120 0.000 0.000 0.313 243 V C -0.738 175.434 176.094 0.128 0.000 1.099 243 V CA -0.956 61.406 62.300 0.103 0.000 0.971 243 V CB 1.362 33.230 31.823 0.076 0.000 1.028 243 V HN 0.908 nan 8.190 nan 0.000 0.430 244 Y N 1.519 121.835 120.300 0.026 0.000 2.320 244 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 244 Y C 1.013 176.927 175.900 0.022 0.000 1.055 244 Y CA 0.266 58.380 58.100 0.022 0.000 1.143 244 Y CB 1.326 39.797 38.460 0.018 0.000 1.193 244 Y HN 0.981 nan 8.280 nan 0.000 0.477 245 S N 6.381 121.708 115.700 -0.622 0.000 3.255 245 S HA -0.148 4.322 4.470 0.000 0.000 0.358 245 S C -2.534 171.967 174.600 -0.166 0.000 0.915 245 S CA 0.204 58.122 58.200 -0.470 0.000 1.335 245 S CB -1.582 61.211 63.200 -0.679 0.000 0.938 245 S HN 0.609 nan 8.310 nan 0.000 0.550 246 P HA 0.568 nan 4.420 nan 0.000 0.274 246 P C -0.113 177.172 177.300 -0.024 0.000 1.231 246 P CA -0.417 62.667 63.100 -0.026 0.000 0.790 246 P CB 0.758 32.454 31.700 -0.006 0.000 0.951 247 R N 1.720 122.216 120.500 -0.007 0.000 2.574 247 R HA 0.414 4.754 4.340 0.000 0.000 0.288 247 R C 1.340 177.641 176.300 0.001 0.000 1.004 247 R CA -0.466 55.631 56.100 -0.005 0.000 0.895 247 R CB 0.892 31.190 30.300 -0.003 0.000 1.191 247 R HN 0.341 nan 8.270 nan 0.000 0.444 248 M N 1.485 121.086 119.600 0.000 0.000 2.149 248 M HA -0.117 4.363 4.480 0.000 0.000 0.261 248 M C 1.574 177.875 176.300 0.001 0.000 1.064 248 M CA 2.422 57.723 55.300 0.001 0.000 1.102 248 M CB -0.044 32.556 32.600 0.001 0.000 1.369 248 M HN 0.754 nan 8.290 nan 0.000 0.408 249 A N -0.730 122.091 122.820 0.002 0.000 2.072 249 A HA -0.054 4.266 4.320 0.000 0.000 0.216 249 A C 2.144 179.731 177.584 0.005 0.000 1.156 249 A CA 1.598 53.636 52.037 0.002 0.000 0.701 249 A CB -0.564 18.437 19.000 0.002 0.000 0.816 249 A HN 0.560 nan 8.150 nan 0.000 0.458 250 T N -5.158 109.400 114.554 0.007 0.000 3.026 250 T HA 0.131 4.481 4.350 0.000 0.000 0.245 250 T C 0.959 175.667 174.700 0.015 0.000 1.004 250 T CA 0.828 62.934 62.100 0.011 0.000 1.069 250 T CB -0.556 68.320 68.868 0.013 0.000 1.005 250 T HN 0.109 nan 8.240 nan 0.000 0.472 251 T N 3.136 117.699 114.554 0.015 0.000 2.916 251 T HA 0.490 4.840 4.350 0.000 0.000 0.303 251 T C 0.128 174.839 174.700 0.019 0.000 1.025 251 T CA -0.094 62.019 62.100 0.022 0.000 1.142 251 T CB 0.377 69.259 68.868 0.024 0.000 0.947 251 T HN 0.519 nan 8.240 nan 0.000 0.544 252 V N 2.646 122.574 119.914 0.024 0.000 3.193 252 V HA 0.649 4.769 4.120 0.000 0.000 0.320 252 V C 1.345 177.455 176.094 0.027 0.000 1.112 252 V CA -0.752 61.560 62.300 0.021 0.000 1.026 252 V CB 1.514 33.349 31.823 0.021 0.000 1.128 252 V HN 0.750 nan 8.190 nan 0.000 0.452 253 E N 1.502 121.717 120.200 0.024 0.000 2.150 253 E HA -0.013 4.337 4.350 0.000 0.000 0.193 253 E C 1.947 178.579 176.600 0.053 0.000 0.985 253 E CA 1.958 58.378 56.400 0.034 0.000 0.814 253 E CB -0.562 29.153 29.700 0.025 0.000 0.752 253 E HN 0.979 nan 8.360 nan 0.000 0.466 254 A N 0.583 123.429 122.820 0.044 0.000 2.125 254 A HA -0.154 4.166 4.320 0.000 0.000 0.219 254 A C 1.351 178.965 177.584 0.050 0.000 1.156 254 A CA 1.591 53.655 52.037 0.045 0.000 0.671 254 A CB -0.350 18.670 19.000 0.034 0.000 0.794 254 A HN 0.162 nan 8.150 nan 0.000 0.459 255 D N -0.156 120.275 120.400 0.053 0.000 2.347 255 D HA 0.007 4.647 4.640 0.000 0.000 0.215 255 D C 0.671 177.016 176.300 0.075 0.000 0.976 255 D CA 0.421 54.457 54.000 0.061 0.000 0.884 255 D CB 0.009 40.846 40.800 0.061 0.000 0.915 255 D HN 0.511 nan 8.370 nan 0.000 0.526 256 R N 0.153 120.704 120.500 0.085 0.000 2.457 256 R HA 0.430 4.770 4.340 0.000 0.000 0.284 256 R C -0.051 176.304 176.300 0.092 0.000 1.024 256 R CA -0.241 55.924 56.100 0.109 0.000 1.025 256 R CB 0.838 31.236 30.300 0.164 0.000 1.063 256 R HN -0.200 nan 8.270 nan 0.000 0.493 257 T N 1.700 116.298 114.554 0.074 0.000 2.744 257 T HA 0.145 4.495 4.350 0.000 0.000 0.291 257 T C -0.436 174.257 174.700 -0.012 0.000 0.957 257 T CA -0.377 61.742 62.100 0.031 0.000 1.002 257 T CB 0.644 69.523 68.868 0.018 0.000 0.919 257 T HN 0.566 nan 8.240 nan 0.000 0.468 258 C N 5.777 125.039 119.300 -0.062 0.000 2.319 258 C HA 0.787 5.247 4.460 0.000 0.000 0.335 258 C C 0.048 174.932 174.990 -0.176 0.000 1.274 258 C CA -1.003 57.880 59.018 -0.225 0.000 1.806 258 C CB -1.304 26.290 27.740 -0.245 0.000 2.329 258 C HN 0.978 nan 8.230 nan 0.000 0.524 259 I N 6.780 127.223 120.570 -0.212 0.000 2.411 259 I HA 0.509 4.680 4.170 0.000 0.000 0.284 259 I C 0.171 176.197 176.117 -0.152 0.000 1.012 259 I CA 0.306 61.523 61.300 -0.138 0.000 1.119 259 I CB 1.261 39.209 38.000 -0.088 0.000 1.261 259 I HN 0.884 nan 8.210 nan 0.000 0.448 260 S N 3.576 119.209 115.700 -0.112 0.000 2.767 260 S HA 0.535 5.006 4.470 0.000 0.000 0.300 260 S C 0.198 174.793 174.600 -0.007 0.000 1.123 260 S CA -0.378 57.777 58.200 -0.076 0.000 0.992 260 S CB 1.103 64.268 63.200 -0.058 0.000 1.138 260 S HN 0.833 nan 8.310 nan 0.000 0.550 261 N N -0.645 118.088 118.700 0.054 0.000 2.735 261 N HA -0.136 4.604 4.740 0.000 0.000 0.248 261 N C -1.025 174.566 175.510 0.136 0.000 1.083 261 N CA 0.744 53.881 53.050 0.145 0.000 0.703 261 N CB -1.624 36.920 38.487 0.095 0.000 1.005 261 N HN 0.642 nan 8.380 nan 0.000 0.550 262 I N 1.312 121.961 120.570 0.131 0.000 2.363 262 I HA 0.229 4.399 4.170 0.000 0.000 0.292 262 I C 0.848 177.092 176.117 0.212 0.000 1.075 262 I CA -0.011 61.338 61.300 0.081 0.000 1.333 262 I CB -0.112 37.913 38.000 0.042 0.000 1.415 262 I HN 0.395 nan 8.210 nan 0.000 0.502 263 H N 2.560 121.630 119.070 0.001 0.000 2.848 263 H HA 0.177 4.733 4.556 0.000 0.000 0.264 263 H C -0.120 175.211 175.328 0.004 0.000 1.474 263 H CA -0.798 55.253 56.048 0.006 0.000 1.149 263 H CB 0.292 30.059 29.762 0.007 0.000 1.843 263 H HN 0.138 nan 8.280 nan 0.000 0.583 264 Q N 0.067 119.910 119.800 0.071 0.000 2.291 264 Q HA 0.172 4.512 4.340 0.000 0.000 0.205 264 Q C 1.666 177.620 176.000 -0.078 0.000 0.970 264 Q CA 1.971 57.775 55.803 0.002 0.000 0.876 264 Q CB -0.239 28.534 28.738 0.059 0.000 0.935 264 Q HN 0.784 nan 8.270 nan 0.000 0.455 265 G N -1.839 106.862 108.800 -0.165 0.000 3.159 265 G HA2 0.369 4.329 3.960 0.000 0.000 0.232 265 G HA3 0.369 4.329 3.960 0.000 0.000 0.232 265 G C 0.557 175.226 174.900 -0.384 0.000 1.116 265 G CA 0.275 45.281 45.100 -0.158 0.000 0.767 265 G HN 0.415 nan 8.290 nan 0.000 0.547 266 G N -0.245 108.112 108.800 -0.739 0.000 3.306 266 G HA2 0.388 4.348 3.960 0.000 0.000 0.202 266 G HA3 0.388 4.348 3.960 0.000 0.000 0.202 266 G C -0.042 174.708 174.900 -0.249 0.000 1.673 266 G CA 0.489 45.316 45.100 -0.454 0.000 0.776 266 G HN 0.241 nan 8.290 nan 0.000 0.740 267 T N 2.511 116.949 114.554 -0.193 0.000 2.728 267 T HA 0.577 4.928 4.350 0.000 0.000 0.296 267 T C -2.629 172.010 174.700 -0.101 0.000 0.940 267 T CA -1.589 60.443 62.100 -0.113 0.000 1.013 267 T CB 1.099 69.924 68.868 -0.071 0.000 0.912 267 T HN 0.006 nan 8.240 nan 0.000 0.484 268 P HA 0.125 nan 4.420 nan 0.000 0.266 268 P C -1.990 175.293 177.300 -0.028 0.000 1.195 268 P CA -1.214 61.857 63.100 -0.049 0.000 0.768 268 P CB 0.248 31.926 31.700 -0.036 0.000 0.838 269 P HA -0.199 nan 4.420 nan 0.000 0.216 269 P C 1.337 178.627 177.300 -0.016 0.000 1.154 269 P CA 1.305 64.403 63.100 -0.003 0.000 0.865 269 P CB -0.196 31.512 31.700 0.013 0.000 0.789 270 V N 0.066 119.971 119.914 -0.015 0.000 2.295 270 V HA -0.250 3.870 4.120 0.000 0.000 0.246 270 V C 2.500 178.582 176.094 -0.021 0.000 1.049 270 V CA 2.077 64.366 62.300 -0.019 0.000 1.024 270 V CB -1.265 30.550 31.823 -0.014 0.000 0.648 270 V HN 0.205 nan 8.190 nan 0.000 0.447 271 E N 0.483 120.669 120.200 -0.022 0.000 2.085 271 E HA -0.238 4.112 4.350 0.000 0.000 0.194 271 E C 2.165 178.750 176.600 -0.026 0.000 0.994 271 E CA 1.479 57.864 56.400 -0.024 0.000 0.801 271 E CB -0.231 29.452 29.700 -0.028 0.000 0.743 271 E HN 0.562 nan 8.360 nan 0.000 0.453 272 A N 0.806 123.610 122.820 -0.028 0.000 2.014 272 A HA 0.038 4.358 4.320 0.000 0.000 0.218 272 A C 2.288 179.856 177.584 -0.027 0.000 1.163 272 A CA 1.329 53.349 52.037 -0.029 0.000 0.652 272 A CB -0.463 18.520 19.000 -0.028 0.000 0.808 272 A HN 0.405 nan 8.150 nan 0.000 0.449 273 A N -0.007 122.796 122.820 -0.028 0.000 1.933 273 A HA 0.180 4.500 4.320 0.000 0.000 0.218 273 A C 2.421 179.989 177.584 -0.026 0.000 1.175 273 A CA 1.858 53.877 52.037 -0.031 0.000 0.628 273 A CB -0.808 18.170 19.000 -0.037 0.000 0.814 273 A HN 0.982 nan 8.150 nan 0.000 0.444 274 A N -0.707 122.100 122.820 -0.023 0.000 2.014 274 A HA 0.134 4.454 4.320 0.000 0.000 0.218 274 A C 2.123 179.697 177.584 -0.018 0.000 1.163 274 A CA 1.425 53.451 52.037 -0.019 0.000 0.652 274 A CB -0.610 18.380 19.000 -0.018 0.000 0.808 274 A HN 0.342 nan 8.150 nan 0.000 0.449 275 V N 0.088 119.989 119.914 -0.021 0.000 2.427 275 V HA -0.227 3.893 4.120 0.000 0.000 0.248 275 V C 2.349 178.431 176.094 -0.019 0.000 1.051 275 V CA 1.868 64.156 62.300 -0.021 0.000 1.048 275 V CB -0.629 31.179 31.823 -0.025 0.000 0.666 275 V HN 0.566 nan 8.190 nan 0.000 0.456 276 I N -0.485 120.073 120.570 -0.020 0.000 2.202 276 I HA -0.171 4.000 4.170 0.000 0.000 0.242 276 I C 2.390 178.501 176.117 -0.010 0.000 1.091 276 I CA 1.049 62.339 61.300 -0.017 0.000 1.368 276 I CB -0.350 37.638 38.000 -0.020 0.000 1.058 276 I HN 0.117 nan 8.210 nan 0.000 0.410 277 V N 1.012 120.918 119.914 -0.012 0.000 2.287 277 V HA -0.360 3.760 4.120 0.000 0.000 0.248 277 V C 2.256 178.348 176.094 -0.004 0.000 1.053 277 V CA 2.462 64.757 62.300 -0.007 0.000 1.027 277 V CB -0.692 31.125 31.823 -0.010 0.000 0.646 277 V HN 0.504 nan 8.190 nan 0.000 0.447 278 D N -0.518 119.877 120.400 -0.008 0.000 2.149 278 D HA -0.174 4.466 4.640 0.000 0.000 0.198 278 D C 2.003 178.299 176.300 -0.006 0.000 0.990 278 D CA 1.069 55.064 54.000 -0.007 0.000 0.839 278 D CB -0.163 40.631 40.800 -0.010 0.000 0.948 278 D HN 0.246 nan 8.370 nan 0.000 0.460 279 L N 0.088 121.308 121.223 -0.005 0.000 2.156 279 L HA 0.088 4.428 4.340 0.000 0.000 0.208 279 L C 2.235 179.110 176.870 0.008 0.000 1.095 279 L CA 1.429 56.268 54.840 -0.002 0.000 0.770 279 L CB -1.194 40.862 42.059 -0.005 0.000 0.914 279 L HN 0.123 nan 8.230 nan 0.000 0.439 280 A N 0.968 123.796 122.820 0.012 0.000 1.902 280 A HA -0.231 4.089 4.320 0.000 0.000 0.217 280 A C 2.165 179.768 177.584 0.030 0.000 1.181 280 A CA 1.896 53.949 52.037 0.027 0.000 0.623 280 A CB -0.368 18.645 19.000 0.022 0.000 0.818 280 A HN 0.613 nan 8.150 nan 0.000 0.443 281 K N -0.867 119.543 120.400 0.016 0.000 2.296 281 K HA 0.023 4.343 4.320 0.000 0.000 0.200 281 K C 1.928 178.527 176.600 -0.000 0.000 1.048 281 K CA 0.911 57.205 56.287 0.012 0.000 0.966 281 K CB -0.136 32.368 32.500 0.006 0.000 0.754 281 K HN 0.321 nan 8.250 nan 0.000 0.466 282 R N 0.588 121.084 120.500 -0.007 0.000 2.090 282 R HA 0.127 4.467 4.340 0.000 0.000 0.228 282 R C 2.348 178.622 176.300 -0.044 0.000 1.110 282 R CA 1.518 57.604 56.100 -0.023 0.000 0.973 282 R CB -0.219 30.069 30.300 -0.019 0.000 0.869 282 R HN 0.214 nan 8.270 nan 0.000 0.440 283 M N 0.234 119.819 119.600 -0.023 0.000 2.117 283 M HA -0.170 4.310 4.480 0.000 0.000 0.262 283 M C 2.045 178.273 176.300 -0.122 0.000 1.065 283 M CA 1.626 56.898 55.300 -0.047 0.000 1.114 283 M CB -0.166 32.477 32.600 0.072 0.000 1.361 283 M HN 0.150 nan 8.290 nan 0.000 0.408 284 L N -0.478 120.743 121.223 -0.003 0.000 2.093 284 L HA -0.181 4.159 4.340 0.000 0.000 0.208 284 L C 2.168 179.007 176.870 -0.052 0.000 1.085 284 L CA 1.230 56.090 54.840 0.034 0.000 0.755 284 L CB -0.443 41.663 42.059 0.079 0.000 0.904 284 L HN 0.309 nan 8.230 nan 0.000 0.435 285 E N -0.410 119.753 120.200 -0.062 0.000 2.046 285 E HA -0.195 4.155 4.350 0.000 0.000 0.190 285 E C 2.175 178.712 176.600 -0.106 0.000 0.982 285 E CA 0.878 57.241 56.400 -0.062 0.000 0.800 285 E CB 0.044 29.720 29.700 -0.041 0.000 0.756 285 E HN 0.498 nan 8.360 nan 0.000 0.449 286 Q N 0.249 119.961 119.800 -0.146 0.000 2.389 286 Q HA 0.026 4.367 4.340 0.000 0.000 0.204 286 Q C -0.014 175.825 176.000 -0.268 0.000 0.944 286 Q CA 0.267 55.973 55.803 -0.162 0.000 0.908 286 Q CB 0.275 28.936 28.738 -0.130 0.000 1.002 286 Q HN 0.062 nan 8.270 nan 0.000 0.493 287 K N -0.690 119.412 120.400 -0.497 0.000 3.117 287 K HA -0.193 4.127 4.320 0.000 0.000 0.269 287 K C -0.937 175.150 176.600 -0.854 0.000 1.098 287 K CA 0.353 56.053 56.287 -0.978 0.000 0.785 287 K CB -1.387 30.870 32.500 -0.405 0.000 1.242 287 K HN 0.311 nan 8.250 nan 0.000 0.491 288 A N 0.157 122.618 122.820 -0.597 0.000 2.606 288 A HA 0.778 5.098 4.320 0.000 0.000 0.293 288 A C -0.725 176.813 177.584 -0.077 0.000 1.082 288 A CA -0.027 51.886 52.037 -0.206 0.000 0.685 288 A CB 1.804 20.734 19.000 -0.118 0.000 1.284 288 A HN 0.339 nan 8.150 nan 0.000 0.408 289 S N -0.277 115.441 115.700 0.030 0.000 2.556 289 S HA 0.883 5.353 4.470 0.000 0.000 0.271 289 S C 0.535 175.163 174.600 0.047 0.000 1.135 289 S CA 0.327 58.560 58.200 0.055 0.000 0.858 289 S CB 1.001 64.271 63.200 0.117 0.000 1.114 289 S HN 2.841 nan 8.310 nan 0.000 0.468 290 G N 1.920 110.744 108.800 0.039 0.000 2.561 290 G HA2 -0.285 3.675 3.960 0.000 0.000 0.289 290 G HA3 -0.285 3.675 3.960 0.000 0.000 0.289 290 G C 0.636 175.550 174.900 0.023 0.000 1.169 290 G CA 0.156 45.278 45.100 0.036 0.000 0.980 290 G HN 1.214 nan 8.290 nan 0.000 0.550 291 I N 2.794 123.380 120.570 0.026 0.000 3.083 291 I HA -0.035 4.135 4.170 0.000 0.000 0.273 291 I C 1.597 177.722 176.117 0.012 0.000 1.297 291 I CA 1.517 62.828 61.300 0.018 0.000 1.452 291 I CB -0.682 37.330 38.000 0.021 0.000 1.078 291 I HN 0.444 nan 8.210 nan 0.000 0.484 292 N N 0.273 118.980 118.700 0.013 0.000 2.336 292 N HA 0.113 4.853 4.740 0.000 0.000 0.189 292 N C 0.423 175.926 175.510 -0.013 0.000 1.113 292 N CA 0.172 53.224 53.050 0.003 0.000 0.858 292 N CB 0.456 38.949 38.487 0.010 0.000 0.970 292 N HN 0.342 nan 8.380 nan 0.000 0.471 293 M N 0.942 120.536 119.600 -0.011 0.000 2.314 293 M HA 0.133 4.613 4.480 0.000 0.000 0.342 293 M C 0.646 176.936 176.300 -0.017 0.000 1.171 293 M CA -0.407 54.880 55.300 -0.022 0.000 1.098 293 M CB 1.179 33.768 32.600 -0.018 0.000 1.559 293 M HN -0.052 nan 8.290 nan 0.000 0.459 294 T N 0.189 114.730 114.554 -0.022 0.000 2.898 294 T HA 0.388 4.738 4.350 0.000 0.000 0.301 294 T C 0.319 175.011 174.700 -0.013 0.000 1.049 294 T CA -0.854 61.235 62.100 -0.017 0.000 1.095 294 T CB 0.773 69.629 68.868 -0.020 0.000 0.976 294 T HN 0.924 nan 8.240 nan 0.000 0.539 295 R N 0.000 120.494 120.500 -0.010 0.000 2.786 295 R HA 0.000 4.340 4.340 0.000 0.000 0.208 295 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 295 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535