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 3d29_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.759 174.700 0.098 0.000 1.109 1 T CA 0.000 62.157 62.100 0.094 0.000 1.349 1 T CB 0.000 68.912 68.868 0.073 0.000 0.612 2 T N 2.467 117.070 114.554 0.083 0.000 2.971 2 T HA 0.807 5.157 4.350 0.000 0.000 0.304 2 T C -0.640 174.097 174.700 0.060 0.000 1.038 2 T CA -0.881 61.264 62.100 0.074 0.000 1.007 2 T CB 1.768 70.688 68.868 0.088 0.000 1.055 2 T HN 0.909 nan 8.240 nan 0.000 0.451 3 T N 1.540 116.121 114.554 0.045 0.000 2.916 3 T HA 0.827 5.177 4.350 0.000 0.000 0.305 3 T C -1.188 173.534 174.700 0.036 0.000 1.119 3 T CA -1.013 61.119 62.100 0.053 0.000 1.008 3 T CB 1.710 70.615 68.868 0.062 0.000 1.129 3 T HN 0.662 nan 8.240 nan 0.000 0.480 4 L N -0.920 120.341 121.223 0.062 0.000 2.540 4 L HA 1.040 5.380 4.340 0.000 0.000 0.256 4 L C -1.639 175.309 176.870 0.130 0.000 1.001 4 L CA -1.343 53.544 54.840 0.079 0.000 0.843 4 L CB 1.064 43.155 42.059 0.054 0.000 1.436 4 L HN 1.362 nan 8.230 nan 0.000 0.410 5 A N 2.068 124.996 122.820 0.180 0.000 2.513 5 A HA 0.820 5.141 4.320 0.000 0.000 0.296 5 A C -1.480 176.236 177.584 0.221 0.000 1.052 5 A CA -0.371 51.750 52.037 0.139 0.000 0.714 5 A CB 1.252 20.338 19.000 0.143 0.000 1.279 5 A HN 1.130 nan 8.150 nan 0.000 0.397 6 F N -0.172 119.828 119.950 0.084 0.000 2.588 6 F HA 0.873 5.400 4.527 0.000 0.000 0.310 6 F C -0.488 175.419 175.800 0.179 0.000 1.082 6 F CA -1.000 57.038 58.000 0.063 0.000 0.929 6 F CB 1.533 40.518 39.000 -0.025 0.000 1.254 6 F HN 0.603 nan 8.300 nan 0.000 0.455 7 R N 2.672 123.414 120.500 0.404 0.000 2.428 7 R HA 0.759 5.100 4.340 0.000 0.000 0.294 7 R C -1.290 175.272 176.300 0.437 0.000 1.000 7 R CA -0.538 55.793 56.100 0.386 0.000 0.960 7 R CB 1.254 31.797 30.300 0.405 0.000 1.076 7 R HN 0.857 nan 8.270 nan 0.000 0.475 8 F N -0.723 118.953 119.950 -0.455 0.000 2.985 8 F HA 0.239 4.766 4.527 0.000 0.000 0.322 8 F C -0.922 173.961 175.800 -1.527 0.000 1.187 8 F CA -1.425 55.842 58.000 -1.221 0.000 0.910 8 F CB 1.038 39.819 39.000 -0.366 0.000 1.411 8 F HN 0.247 nan 8.300 nan 0.000 0.492 9 Q N 2.586 121.290 119.800 -1.827 0.000 2.457 9 Q HA -0.039 4.301 4.340 0.000 0.000 0.285 9 Q C 0.195 175.681 176.000 -0.856 0.000 1.275 9 Q CA 0.237 55.457 55.803 -0.973 0.000 0.992 9 Q CB 0.375 28.833 28.738 -0.466 0.000 1.334 9 Q HN 0.715 nan 8.270 nan 0.000 0.460 10 K N 2.282 122.719 120.400 0.062 0.000 2.702 10 K HA -0.175 4.145 4.320 0.000 0.000 0.197 10 K C 0.841 177.473 176.600 0.054 0.000 1.024 10 K CA 1.124 57.441 56.287 0.050 0.000 0.913 10 K CB -0.759 31.765 32.500 0.039 0.000 0.766 10 K HN 0.663 nan 8.250 nan 0.000 0.503 11 G N -0.642 107.793 108.800 -0.609 0.000 3.387 11 G HA2 0.684 4.645 3.960 0.000 0.000 0.194 11 G HA3 0.684 4.645 3.960 0.000 0.000 0.194 11 G C -0.775 174.225 174.900 0.166 0.000 1.417 11 G CA -0.705 44.378 45.100 -0.029 0.000 0.777 11 G HN 0.141 nan 8.290 nan 0.000 0.721 12 I N 0.708 121.500 120.570 0.370 0.000 2.686 12 I HA 0.401 4.571 4.170 0.000 0.000 0.295 12 I C -1.332 174.902 176.117 0.195 0.000 1.114 12 I CA -0.715 60.739 61.300 0.256 0.000 1.038 12 I CB 2.669 40.766 38.000 0.161 0.000 1.238 12 I HN 0.078 nan 8.210 nan 0.000 0.420 13 I N 5.644 126.029 120.570 -0.309 0.000 2.404 13 I HA 0.492 4.662 4.170 0.000 0.000 0.293 13 I C -0.382 175.577 176.117 -0.264 0.000 0.992 13 I CA -0.791 60.243 61.300 -0.443 0.000 1.149 13 I CB 1.818 39.108 38.000 -1.184 0.000 1.315 13 I HN 0.146 nan 8.210 nan 0.000 0.446 14 V N 5.216 125.132 119.914 0.003 0.000 2.483 14 V HA 0.815 4.935 4.120 0.000 0.000 0.297 14 V C -0.108 176.082 176.094 0.160 0.000 1.027 14 V CA -0.554 61.794 62.300 0.080 0.000 0.855 14 V CB 1.796 33.675 31.823 0.095 0.000 0.995 14 V HN 0.891 nan 8.190 nan 0.000 0.424 15 A N 4.657 127.554 122.820 0.129 0.000 2.422 15 A HA 0.991 5.311 4.320 0.000 0.000 0.302 15 A C -0.836 176.822 177.584 0.123 0.000 1.041 15 A CA -0.516 51.608 52.037 0.146 0.000 0.708 15 A CB 2.123 21.189 19.000 0.111 0.000 1.257 15 A HN 1.586 nan 8.150 nan 0.000 0.414 16 V N -0.224 119.771 119.914 0.134 0.000 3.159 16 V HA 0.832 4.952 4.120 0.000 0.000 0.308 16 V C -0.636 175.517 176.094 0.098 0.000 1.190 16 V CA -0.602 61.760 62.300 0.104 0.000 1.037 16 V CB 1.935 33.816 31.823 0.096 0.000 1.060 16 V HN 1.019 nan 8.190 nan 0.000 0.437 17 D N 1.056 121.503 120.400 0.078 0.000 2.539 17 D HA 0.471 5.111 4.640 0.000 0.000 0.280 17 D C 0.409 176.745 176.300 0.060 0.000 1.208 17 D CA 0.161 54.200 54.000 0.066 0.000 1.088 17 D CB 1.759 42.592 40.800 0.055 0.000 1.149 17 D HN 1.213 nan 8.370 nan 0.000 0.596 18 S N -2.046 113.680 115.700 0.043 0.000 3.073 18 S HA 0.169 4.639 4.470 0.000 0.000 0.252 18 S C 0.244 174.855 174.600 0.019 0.000 0.953 18 S CA -0.795 57.426 58.200 0.035 0.000 1.105 18 S CB 0.095 63.315 63.200 0.034 0.000 1.070 18 S HN 0.532 nan 8.310 nan 0.000 0.574 19 R N 1.311 121.824 120.500 0.020 0.000 2.404 19 R HA 0.770 5.110 4.340 0.000 0.000 0.291 19 R C -0.797 175.517 176.300 0.022 0.000 1.025 19 R CA -0.061 56.044 56.100 0.008 0.000 0.991 19 R CB 1.131 31.434 30.300 0.005 0.000 1.053 19 R HN 0.384 nan 8.270 nan 0.000 0.479 20 A N 2.477 125.301 122.820 0.007 0.000 2.356 20 A HA 0.554 4.874 4.320 0.000 0.000 0.310 20 A C -0.851 176.744 177.584 0.019 0.000 1.075 20 A CA -0.645 51.405 52.037 0.022 0.000 0.746 20 A CB 1.673 20.686 19.000 0.022 0.000 1.221 20 A HN 0.828 nan 8.150 nan 0.000 0.443 21 T N -1.395 113.192 114.554 0.055 0.000 2.906 21 T HA 0.834 5.184 4.350 0.000 0.000 0.295 21 T C -0.513 174.252 174.700 0.107 0.000 1.075 21 T CA -0.218 61.935 62.100 0.089 0.000 1.005 21 T CB 1.965 70.941 68.868 0.180 0.000 1.136 21 T HN 1.936 nan 8.240 nan 0.000 0.498 22 A N 0.913 123.846 122.820 0.188 0.000 2.605 22 A HA 0.835 5.155 4.320 0.000 0.000 0.293 22 A C 0.880 178.574 177.584 0.183 0.000 1.216 22 A CA 0.119 52.256 52.037 0.167 0.000 0.742 22 A CB 0.014 19.150 19.000 0.226 0.000 1.170 22 A HN 2.304 nan 8.150 nan 0.000 0.443 23 G N 2.374 111.231 108.800 0.095 0.000 2.531 23 G HA2 -0.306 3.654 3.960 0.000 0.000 0.274 23 G HA3 -0.306 3.654 3.960 0.000 0.000 0.274 23 G C 0.562 175.606 174.900 0.240 0.000 1.159 23 G CA 0.405 45.575 45.100 0.116 0.000 0.969 23 G HN 0.777 nan 8.290 nan 0.000 0.554 24 N N 0.423 119.284 118.700 0.267 0.000 2.336 24 N HA 0.055 4.795 4.740 0.000 0.000 0.189 24 N C 0.567 176.240 175.510 0.272 0.000 1.113 24 N CA 0.386 53.609 53.050 0.288 0.000 0.858 24 N CB 0.210 38.812 38.487 0.190 0.000 0.970 24 N HN 0.584 nan 8.380 nan 0.000 0.471 25 W N 2.491 123.843 121.300 0.086 0.000 2.304 25 W HA 0.204 4.864 4.660 0.000 0.000 0.313 25 W C -0.893 175.664 176.519 0.064 0.000 1.323 25 W CA -0.308 57.070 57.345 0.055 0.000 1.223 25 W CB 0.691 30.172 29.460 0.036 0.000 1.237 25 W HN -0.375 nan 8.180 nan 0.000 0.535 26 V N 9.003 128.551 119.914 -0.610 0.000 2.370 26 V HA 0.030 4.150 4.120 0.000 0.000 0.257 26 V C 1.247 176.770 176.094 -0.951 0.000 1.064 26 V CA 0.594 62.560 62.300 -0.557 0.000 0.975 26 V CB 0.131 31.695 31.823 -0.433 0.000 1.067 26 V HN 0.790 nan 8.190 nan 0.000 0.485 27 A N 4.153 126.696 122.820 -0.461 0.000 1.929 27 A HA 0.155 4.475 4.320 0.000 0.000 0.216 27 A C 1.168 178.684 177.584 -0.114 0.000 1.176 27 A CA 1.346 53.289 52.037 -0.156 0.000 0.628 27 A CB 0.103 19.179 19.000 0.127 0.000 0.816 27 A HN 0.824 nan 8.150 nan 0.000 0.444 28 S N -2.630 112.996 115.700 -0.124 0.000 2.552 28 S HA 0.424 4.894 4.470 0.000 0.000 0.272 28 S C -1.000 173.557 174.600 -0.072 0.000 1.150 28 S CA -0.558 57.596 58.200 -0.076 0.000 0.849 28 S CB 1.030 64.220 63.200 -0.016 0.000 1.113 28 S HN 0.229 nan 8.310 nan 0.000 0.458 29 Q N 1.491 121.257 119.800 -0.057 0.000 2.139 29 Q HA 0.175 4.515 4.340 0.000 0.000 0.219 29 Q C 0.128 176.119 176.000 -0.015 0.000 0.805 29 Q CA 0.283 56.061 55.803 -0.042 0.000 1.024 29 Q CB 1.246 29.951 28.738 -0.054 0.000 1.163 29 Q HN 0.831 nan 8.270 nan 0.000 0.485 30 T N -2.675 111.874 114.554 -0.009 0.000 3.448 30 T HA 0.381 4.731 4.350 0.000 0.000 0.271 30 T C 0.088 174.793 174.700 0.010 0.000 1.002 30 T CA -0.261 61.841 62.100 0.004 0.000 0.995 30 T CB 0.036 68.906 68.868 0.003 0.000 1.153 30 T HN -0.211 nan 8.240 nan 0.000 0.510 31 V N 1.638 121.560 119.914 0.013 0.000 2.509 31 V HA 0.463 4.583 4.120 0.000 0.000 0.284 31 V C -0.012 176.095 176.094 0.022 0.000 1.047 31 V CA -0.909 61.401 62.300 0.017 0.000 0.952 31 V CB 1.239 33.074 31.823 0.020 0.000 0.988 31 V HN 0.341 nan 8.190 nan 0.000 0.469 32 K N 3.709 124.117 120.400 0.014 0.000 2.231 32 K HA 0.302 4.622 4.320 0.000 0.000 0.275 32 K C 0.655 177.260 176.600 0.009 0.000 1.105 32 K CA 0.101 56.395 56.287 0.013 0.000 0.931 32 K CB 0.319 32.812 32.500 -0.012 0.000 1.296 32 K HN 0.453 nan 8.250 nan 0.000 0.446 33 K N 0.733 121.148 120.400 0.025 0.000 2.487 33 K HA 0.093 4.413 4.320 0.000 0.000 0.192 33 K C -0.143 176.449 176.600 -0.014 0.000 1.027 33 K CA 0.138 56.435 56.287 0.016 0.000 1.054 33 K CB 0.398 32.920 32.500 0.036 0.000 0.824 33 K HN 0.149 nan 8.250 nan 0.000 0.510 34 V N 1.914 121.801 119.914 -0.044 0.000 2.495 34 V HA 0.350 4.470 4.120 0.000 0.000 0.298 34 V C -0.575 175.393 176.094 -0.209 0.000 1.031 34 V CA -0.952 61.249 62.300 -0.166 0.000 0.871 34 V CB 1.989 33.637 31.823 -0.293 0.000 0.988 34 V HN 0.114 nan 8.190 nan 0.000 0.432 35 I N 3.283 123.717 120.570 -0.226 0.000 2.378 35 I HA 0.471 4.641 4.170 0.000 0.000 0.291 35 I C 0.145 176.090 176.117 -0.288 0.000 0.992 35 I CA -0.432 60.748 61.300 -0.199 0.000 1.154 35 I CB 1.690 39.627 38.000 -0.105 0.000 1.315 35 I HN 0.694 nan 8.210 nan 0.000 0.448 36 E N 7.538 127.552 120.200 -0.310 0.000 1.802 36 E HA 0.160 4.510 4.350 0.000 0.000 0.265 36 E C 1.049 177.601 176.600 -0.080 0.000 1.168 36 E CA -0.054 56.145 56.400 -0.335 0.000 1.033 36 E CB 0.461 29.940 29.700 -0.368 0.000 1.095 36 E HN 0.648 nan 8.360 nan 0.000 0.436 37 I N 2.093 122.631 120.570 -0.053 0.000 2.248 37 I HA -0.299 3.871 4.170 0.000 0.000 0.248 37 I C 0.700 176.860 176.117 0.073 0.000 1.107 37 I CA 1.154 62.459 61.300 0.008 0.000 1.373 37 I CB -0.358 37.653 38.000 0.017 0.000 1.055 37 I HN 0.549 nan 8.210 nan 0.000 0.418 38 N N -2.643 116.152 118.700 0.159 0.000 3.322 38 N HA 0.122 4.862 4.740 0.000 0.000 0.233 38 N C -2.593 173.096 175.510 0.298 0.000 1.399 38 N CA -1.206 51.959 53.050 0.192 0.000 0.894 38 N CB 0.655 39.240 38.487 0.163 0.000 1.440 38 N HN -0.386 nan 8.380 nan 0.000 0.503 39 P HA -0.097 nan 4.420 nan 0.000 0.220 39 P C -0.347 176.542 177.300 -0.684 0.000 1.144 39 P CA 1.673 64.459 63.100 -0.523 0.000 0.808 39 P CB -0.152 30.998 31.700 -0.917 0.000 0.763 40 F N -3.979 116.096 119.950 0.208 0.000 2.856 40 F HA 0.311 4.838 4.527 0.000 0.000 0.338 40 F C 0.659 176.635 175.800 0.292 0.000 1.100 40 F CA -0.273 57.863 58.000 0.227 0.000 1.150 40 F CB 0.489 39.568 39.000 0.131 0.000 1.101 40 F HN -0.247 nan 8.300 nan 0.000 0.548 41 L N 2.065 123.551 121.223 0.439 0.000 2.385 41 L HA 0.630 4.970 4.340 0.000 0.000 0.273 41 L C -1.080 175.856 176.870 0.111 0.000 0.990 41 L CA -0.654 54.341 54.840 0.258 0.000 0.821 41 L CB 2.624 44.796 42.059 0.187 0.000 1.279 41 L HN -0.035 nan 8.230 nan 0.000 0.412 42 L N 2.302 123.538 121.223 0.021 0.000 2.341 42 L HA 0.775 5.115 4.340 0.000 0.000 0.267 42 L C -0.006 176.807 176.870 -0.096 0.000 1.009 42 L CA -0.708 54.035 54.840 -0.162 0.000 0.819 42 L CB 2.242 44.120 42.059 -0.301 0.000 1.323 42 L HN 0.630 nan 8.230 nan 0.000 0.425 43 G N -0.069 108.647 108.800 -0.139 0.000 2.590 43 G HA2 0.610 4.570 3.960 0.000 0.000 0.310 43 G HA3 0.610 4.570 3.960 0.000 0.000 0.310 43 G C -0.681 174.166 174.900 -0.087 0.000 1.347 43 G CA -0.322 44.735 45.100 -0.071 0.000 0.963 43 G HN 0.513 nan 8.290 nan 0.000 0.494 44 T N -0.421 114.110 114.554 -0.039 0.000 2.925 44 T HA 0.762 5.112 4.350 0.000 0.000 0.285 44 T C 0.057 174.760 174.700 0.006 0.000 1.021 44 T CA -0.783 61.304 62.100 -0.021 0.000 1.042 44 T CB 1.747 70.622 68.868 0.012 0.000 1.037 44 T HN 0.355 nan 8.240 nan 0.000 0.481 45 M N 1.969 121.579 119.600 0.016 0.000 2.253 45 M HA 0.694 5.174 4.480 0.000 0.000 0.314 45 M C -0.668 175.657 176.300 0.041 0.000 1.019 45 M CA -0.844 54.474 55.300 0.030 0.000 0.932 45 M CB 2.269 34.886 32.600 0.027 0.000 1.606 45 M HN 0.982 nan 8.290 nan 0.000 0.430 46 A N 2.147 124.995 122.820 0.047 0.000 2.515 46 A HA 1.005 5.325 4.320 0.000 0.000 0.298 46 A C -0.019 177.593 177.584 0.046 0.000 1.059 46 A CA 0.119 52.188 52.037 0.053 0.000 0.698 46 A CB 1.584 20.625 19.000 0.068 0.000 1.289 46 A HN 1.174 nan 8.150 nan 0.000 0.404 47 G N 0.254 109.077 108.800 0.039 0.000 2.601 47 G HA2 0.383 4.343 3.960 0.000 0.000 0.224 47 G HA3 0.383 4.343 3.960 0.000 0.000 0.224 47 G C 0.612 175.525 174.900 0.022 0.000 1.171 47 G CA 0.071 45.187 45.100 0.028 0.000 1.009 47 G HN 2.183 nan 8.290 nan 0.000 0.589 48 G N 0.517 109.331 108.800 0.023 0.000 2.358 48 G HA2 0.640 4.600 3.960 0.000 0.000 0.273 48 G HA3 0.640 4.600 3.960 0.000 0.000 0.273 48 G C 1.171 176.092 174.900 0.035 0.000 1.215 48 G CA 1.369 46.482 45.100 0.022 0.000 0.910 48 G HN 1.862 nan 8.290 nan 0.000 0.467 49 A N 3.739 126.577 122.820 0.030 0.000 1.849 49 A HA 0.015 4.335 4.320 0.000 0.000 0.217 49 A C 2.837 180.446 177.584 0.042 0.000 1.202 49 A CA 2.719 54.777 52.037 0.035 0.000 0.629 49 A CB -1.004 18.015 19.000 0.031 0.000 0.834 49 A HN 1.383 nan 8.150 nan 0.000 0.447 50 A N -0.441 122.395 122.820 0.027 0.000 1.917 50 A HA -0.246 4.074 4.320 0.000 0.000 0.219 50 A C 1.785 179.397 177.584 0.047 0.000 1.182 50 A CA 2.193 54.242 52.037 0.020 0.000 0.633 50 A CB -0.787 18.195 19.000 -0.030 0.000 0.819 50 A HN 0.532 nan 8.150 nan 0.000 0.448 51 D N -0.465 119.970 120.400 0.060 0.000 2.097 51 D HA -0.126 4.514 4.640 0.000 0.000 0.195 51 D C 2.109 178.557 176.300 0.247 0.000 0.989 51 D CA 1.529 55.624 54.000 0.159 0.000 0.827 51 D CB -0.698 40.178 40.800 0.126 0.000 0.966 51 D HN 0.465 nan 8.370 nan 0.000 0.456 52 C N 0.463 119.854 119.300 0.153 0.000 2.473 52 C HA -0.106 4.354 4.460 0.000 0.000 0.279 52 C C 2.731 177.807 174.990 0.143 0.000 1.250 52 C CA 0.685 59.789 59.018 0.144 0.000 1.713 52 C CB -0.981 26.808 27.740 0.082 0.000 2.066 52 C HN 0.439 nan 8.230 nan 0.000 0.474 53 Q N -0.462 119.397 119.800 0.098 0.000 2.135 53 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 53 Q C 1.999 178.036 176.000 0.061 0.000 0.981 53 Q CA 2.006 57.848 55.803 0.065 0.000 0.856 53 Q CB -0.316 28.452 28.738 0.050 0.000 0.902 53 Q HN 0.730 nan 8.270 nan 0.000 0.425 54 F N -0.807 119.087 119.950 -0.093 0.000 2.094 54 F HA -0.080 4.447 4.527 0.000 0.000 0.291 54 F C 1.401 177.071 175.800 -0.216 0.000 1.109 54 F CA 1.355 59.214 58.000 -0.235 0.000 1.221 54 F CB -0.463 38.266 39.000 -0.451 0.000 1.014 54 F HN 0.109 nan 8.300 nan 0.000 0.473 55 W N 1.090 122.526 121.300 0.226 0.000 2.392 55 W HA -0.085 4.575 4.660 0.000 0.000 0.279 55 W C 2.300 178.929 176.519 0.184 0.000 1.225 55 W CA 1.088 58.525 57.345 0.153 0.000 1.233 55 W CB -0.250 29.260 29.460 0.083 0.000 1.122 55 W HN 0.100 nan 8.180 nan 0.000 0.561 56 E N -0.742 119.627 120.200 0.282 0.000 2.158 56 E HA -0.112 4.238 4.350 0.000 0.000 0.191 56 E C 1.994 178.646 176.600 0.087 0.000 0.982 56 E CA 1.355 57.863 56.400 0.179 0.000 0.823 56 E CB -0.168 29.591 29.700 0.098 0.000 0.766 56 E HN 0.131 nan 8.360 nan 0.000 0.468 57 T N 0.490 115.048 114.554 0.007 0.000 2.746 57 T HA -0.189 4.161 4.350 0.000 0.000 0.267 57 T C 1.227 175.893 174.700 -0.056 0.000 1.039 57 T CA 1.248 63.307 62.100 -0.069 0.000 1.142 57 T CB -0.377 68.400 68.868 -0.152 0.000 0.866 57 T HN 0.413 nan 8.240 nan 0.000 0.444 58 W N 1.821 122.959 121.300 -0.268 0.000 2.338 58 W HA -0.125 4.535 4.660 0.000 0.000 0.304 58 W C 1.861 178.365 176.519 -0.024 0.000 1.212 58 W CA 0.646 57.877 57.345 -0.190 0.000 1.264 58 W CB -0.675 28.671 29.460 -0.189 0.000 1.142 58 W HN 0.166 nan 8.180 nan 0.000 0.512 59 L N 1.653 122.923 121.223 0.078 0.000 2.042 59 L HA -0.006 4.334 4.340 0.000 0.000 0.210 59 L C 2.455 179.186 176.870 -0.232 0.000 1.076 59 L CA 2.765 57.505 54.840 -0.166 0.000 0.749 59 L CB -1.518 40.585 42.059 0.073 0.000 0.893 59 L HN 0.133 nan 8.230 nan 0.000 0.432 60 G N -1.647 107.078 108.800 -0.125 0.000 2.440 60 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 60 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 60 G C 1.578 176.390 174.900 -0.146 0.000 1.154 60 G CA 0.967 46.006 45.100 -0.103 0.000 0.767 60 G HN 0.503 nan 8.290 nan 0.000 0.552 61 S N 0.325 115.897 115.700 -0.213 0.000 2.368 61 S HA -0.112 4.358 4.470 0.000 0.000 0.225 61 S C 2.469 176.907 174.600 -0.270 0.000 1.030 61 S CA 1.241 59.309 58.200 -0.220 0.000 0.999 61 S CB -0.194 62.860 63.200 -0.244 0.000 0.844 61 S HN 0.318 nan 8.310 nan 0.000 0.459 62 Q N 0.490 120.012 119.800 -0.464 0.000 2.119 62 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 62 Q C 2.531 178.408 176.000 -0.204 0.000 0.972 62 Q CA 0.885 56.436 55.803 -0.419 0.000 0.847 62 Q CB -1.120 27.196 28.738 -0.703 0.000 0.903 62 Q HN 0.548 nan 8.270 nan 0.000 0.433 63 C N 0.522 119.718 119.300 -0.175 0.000 2.432 63 C HA -0.121 4.339 4.460 0.000 0.000 0.277 63 C C 2.834 177.833 174.990 0.015 0.000 1.249 63 C CA 0.965 59.946 59.018 -0.061 0.000 1.725 63 C CB -0.772 26.940 27.740 -0.048 0.000 2.028 63 C HN 0.480 nan 8.230 nan 0.000 0.477 64 R N 0.801 121.290 120.500 -0.019 0.000 2.091 64 R HA -0.093 4.247 4.340 0.000 0.000 0.238 64 R C 1.829 178.131 176.300 0.003 0.000 1.136 64 R CA 1.664 57.764 56.100 0.001 0.000 0.959 64 R CB -1.058 29.230 30.300 -0.021 0.000 0.856 64 R HN 0.314 nan 8.270 nan 0.000 0.437 65 L N 0.256 121.468 121.223 -0.018 0.000 2.079 65 L HA -0.147 4.193 4.340 0.000 0.000 0.210 65 L C 2.222 179.104 176.870 0.019 0.000 1.081 65 L CA 2.295 57.128 54.840 -0.012 0.000 0.752 65 L CB -1.253 40.786 42.059 -0.033 0.000 0.896 65 L HN 0.436 nan 8.230 nan 0.000 0.433 66 H N -0.216 118.823 119.070 -0.052 0.000 2.319 66 H HA -0.144 4.412 4.556 0.000 0.000 0.299 66 H C 2.082 177.398 175.328 -0.020 0.000 1.092 66 H CA 2.147 58.173 56.048 -0.036 0.000 1.302 66 H CB 0.192 29.929 29.762 -0.041 0.000 1.373 66 H HN 0.440 nan 8.280 nan 0.000 0.497 67 E N 0.066 120.250 120.200 -0.026 0.000 2.106 67 E HA -0.135 4.215 4.350 0.000 0.000 0.192 67 E C 2.428 178.976 176.600 -0.087 0.000 0.984 67 E CA 1.038 57.393 56.400 -0.075 0.000 0.806 67 E CB -0.043 29.674 29.700 0.029 0.000 0.750 67 E HN 0.495 nan 8.360 nan 0.000 0.458 68 L N 0.365 121.556 121.223 -0.053 0.000 2.083 68 L HA -0.181 4.159 4.340 0.000 0.000 0.209 68 L C 2.672 179.502 176.870 -0.066 0.000 1.083 68 L CA 1.056 55.868 54.840 -0.045 0.000 0.752 68 L CB -0.181 41.862 42.059 -0.027 0.000 0.899 68 L HN 0.008 nan 8.230 nan 0.000 0.433 69 R N -0.344 120.100 120.500 -0.093 0.000 2.062 69 R HA -0.073 4.267 4.340 0.000 0.000 0.226 69 R C 1.728 177.946 176.300 -0.136 0.000 1.125 69 R CA 0.980 57.021 56.100 -0.098 0.000 0.966 69 R CB 0.196 30.444 30.300 -0.085 0.000 0.861 69 R HN 0.178 nan 8.270 nan 0.000 0.433 70 E N 0.110 120.164 120.200 -0.244 0.000 2.481 70 E HA 0.041 4.391 4.350 0.000 0.000 0.198 70 E C -0.261 176.245 176.600 -0.157 0.000 1.027 70 E CA 0.021 56.280 56.400 -0.236 0.000 0.900 70 E CB 0.662 30.109 29.700 -0.421 0.000 0.993 70 E HN 0.127 nan 8.360 nan 0.000 0.482 71 K N 1.109 121.435 120.400 -0.123 0.000 3.035 71 K HA -0.238 4.082 4.320 0.000 0.000 0.262 71 K C -0.124 176.439 176.600 -0.062 0.000 1.024 71 K CA 1.045 57.289 56.287 -0.071 0.000 0.748 71 K CB -0.935 31.535 32.500 -0.050 0.000 1.247 71 K HN 0.233 nan 8.250 nan 0.000 0.482 72 E N -0.195 119.955 120.200 -0.082 0.000 2.375 72 E HA 0.244 4.594 4.350 0.000 0.000 0.280 72 E C -1.107 175.502 176.600 0.016 0.000 0.972 72 E CA -0.979 55.400 56.400 -0.035 0.000 0.782 72 E CB 1.347 31.030 29.700 -0.028 0.000 1.229 72 E HN 0.226 nan 8.360 nan 0.000 0.439 73 R N 2.976 123.505 120.500 0.049 0.000 2.570 73 R HA 0.118 4.458 4.340 0.000 0.000 0.277 73 R C 0.108 176.509 176.300 0.168 0.000 1.039 73 R CA -0.119 56.039 56.100 0.097 0.000 1.065 73 R CB 0.291 30.600 30.300 0.016 0.000 0.964 73 R HN 0.517 nan 8.270 nan 0.000 0.428 74 I N 3.388 124.090 120.570 0.221 0.000 2.634 74 I HA 0.001 4.171 4.170 0.000 0.000 0.284 74 I C 0.036 176.170 176.117 0.028 0.000 1.124 74 I CA 0.564 61.927 61.300 0.104 0.000 1.417 74 I CB 1.052 39.026 38.000 -0.043 0.000 1.396 74 I HN 0.754 nan 8.210 nan 0.000 0.571 75 S N 5.441 121.128 115.700 -0.021 0.000 2.603 75 S HA 0.215 4.685 4.470 0.000 0.000 0.268 75 S C 1.126 175.731 174.600 0.008 0.000 1.317 75 S CA -0.462 57.745 58.200 0.012 0.000 1.012 75 S CB 1.423 64.630 63.200 0.012 0.000 0.926 75 S HN 0.560 nan 8.310 nan 0.000 0.539 76 V N 2.285 122.243 119.914 0.073 0.000 2.343 76 V HA -0.160 3.960 4.120 0.000 0.000 0.247 76 V C 2.992 179.107 176.094 0.035 0.000 1.051 76 V CA 2.285 64.654 62.300 0.114 0.000 1.036 76 V CB -1.863 30.088 31.823 0.214 0.000 0.654 76 V HN 1.030 nan 8.190 nan 0.000 0.451 77 A N 0.138 122.982 122.820 0.040 0.000 1.883 77 A HA -0.152 4.168 4.320 0.000 0.000 0.217 77 A C 2.401 179.802 177.584 -0.305 0.000 1.186 77 A CA 2.320 54.217 52.037 -0.234 0.000 0.624 77 A CB -0.810 18.187 19.000 -0.004 0.000 0.822 77 A HN 0.590 nan 8.150 nan 0.000 0.444 78 A N -0.534 122.183 122.820 -0.173 0.000 1.968 78 A HA 0.286 4.607 4.320 0.000 0.000 0.217 78 A C 2.448 179.916 177.584 -0.193 0.000 1.169 78 A CA 1.725 53.649 52.037 -0.187 0.000 0.638 78 A CB -0.835 18.045 19.000 -0.200 0.000 0.812 78 A HN 0.995 nan 8.150 nan 0.000 0.446 79 A N 0.481 123.203 122.820 -0.163 0.000 1.898 79 A HA -0.082 4.238 4.320 0.000 0.000 0.216 79 A C 2.503 180.016 177.584 -0.117 0.000 1.181 79 A CA 2.222 54.184 52.037 -0.125 0.000 0.620 79 A CB -0.913 18.048 19.000 -0.064 0.000 0.819 79 A HN 0.960 nan 8.150 nan 0.000 0.442 80 S N -0.475 115.120 115.700 -0.174 0.000 2.423 80 S HA -0.114 4.356 4.470 0.000 0.000 0.231 80 S C 1.811 176.285 174.600 -0.210 0.000 1.014 80 S CA 1.505 59.584 58.200 -0.201 0.000 0.965 80 S CB -0.238 62.746 63.200 -0.359 0.000 0.785 80 S HN 0.562 nan 8.310 nan 0.000 0.495 81 K N 0.663 120.922 120.400 -0.235 0.000 2.296 81 K HA 0.269 4.589 4.320 0.000 0.000 0.200 81 K C 1.839 178.390 176.600 -0.082 0.000 1.048 81 K CA 0.613 56.798 56.287 -0.171 0.000 0.966 81 K CB -0.155 32.239 32.500 -0.177 0.000 0.754 81 K HN 0.418 nan 8.250 nan 0.000 0.466 82 I N 0.576 121.110 120.570 -0.060 0.000 2.286 82 I HA -0.234 3.936 4.170 0.000 0.000 0.245 82 I C 2.064 178.257 176.117 0.127 0.000 1.104 82 I CA 0.684 61.999 61.300 0.025 0.000 1.397 82 I CB -0.168 37.815 38.000 -0.030 0.000 1.072 82 I HN 0.217 nan 8.210 nan 0.000 0.417 83 L N 0.338 121.615 121.223 0.090 0.000 2.093 83 L HA -0.167 4.173 4.340 0.000 0.000 0.208 83 L C 2.683 179.559 176.870 0.010 0.000 1.085 83 L CA 1.758 56.669 54.840 0.118 0.000 0.755 83 L CB -0.591 41.511 42.059 0.072 0.000 0.904 83 L HN 0.106 nan 8.230 nan 0.000 0.435 84 S N -0.424 115.258 115.700 -0.031 0.000 2.348 84 S HA -0.235 4.235 4.470 0.000 0.000 0.221 84 S C 1.834 176.429 174.600 -0.008 0.000 1.033 84 S CA 2.045 60.214 58.200 -0.052 0.000 1.010 84 S CB -0.504 62.641 63.200 -0.091 0.000 0.891 84 S HN 0.704 nan 8.310 nan 0.000 0.442 85 N N 0.931 119.633 118.700 0.003 0.000 2.244 85 N HA -0.030 4.710 4.740 0.000 0.000 0.183 85 N C 1.834 177.379 175.510 0.058 0.000 1.016 85 N CA 0.926 53.999 53.050 0.039 0.000 0.866 85 N CB -0.177 38.325 38.487 0.026 0.000 0.980 85 N HN 0.289 nan 8.380 nan 0.000 0.430 86 L N 1.291 122.525 121.223 0.018 0.000 1.976 86 L HA -0.092 4.248 4.340 0.000 0.000 0.209 86 L C 2.073 178.840 176.870 -0.172 0.000 1.071 86 L CA 1.621 56.386 54.840 -0.125 0.000 0.746 86 L CB -0.984 40.894 42.059 -0.301 0.000 0.890 86 L HN 0.025 nan 8.230 nan 0.000 0.432 87 V N -0.418 119.371 119.914 -0.208 0.000 2.469 87 V HA -0.342 3.778 4.120 0.000 0.000 0.251 87 V C 2.403 178.479 176.094 -0.030 0.000 1.064 87 V CA 2.035 64.218 62.300 -0.194 0.000 1.066 87 V CB -0.638 31.081 31.823 -0.173 0.000 0.667 87 V HN 0.622 nan 8.190 nan 0.000 0.461 88 Y N -0.063 120.183 120.300 -0.090 0.000 2.373 88 Y HA -0.161 4.389 4.550 0.000 0.000 0.293 88 Y C 2.537 178.394 175.900 -0.072 0.000 1.129 88 Y CA 1.364 59.424 58.100 -0.067 0.000 1.226 88 Y CB 0.107 38.530 38.460 -0.061 0.000 1.000 88 Y HN 0.246 nan 8.280 nan 0.000 0.549 89 Q N -0.866 118.898 119.800 -0.060 0.000 2.291 89 Q HA -0.172 4.168 4.340 0.000 0.000 0.205 89 Q C 0.875 176.647 176.000 -0.380 0.000 0.970 89 Q CA 1.340 57.017 55.803 -0.211 0.000 0.876 89 Q CB -0.262 28.355 28.738 -0.202 0.000 0.935 89 Q HN 0.678 nan 8.270 nan 0.000 0.455 90 Y N 0.182 120.321 120.300 -0.268 0.000 2.458 90 Y HA 0.153 4.703 4.550 0.000 0.000 0.256 90 Y C 0.644 176.408 175.900 -0.227 0.000 1.159 90 Y CA -0.366 57.593 58.100 -0.235 0.000 1.261 90 Y CB 0.473 38.778 38.460 -0.258 0.000 1.119 90 Y HN -0.162 nan 8.280 nan 0.000 0.524 91 K N 0.557 120.834 120.400 -0.204 0.000 2.491 91 K HA 0.143 4.464 4.320 0.000 0.000 0.279 91 K C 1.165 177.670 176.600 -0.159 0.000 1.026 91 K CA 1.363 57.519 56.287 -0.219 0.000 1.070 91 K CB -0.163 32.080 32.500 -0.429 0.000 0.887 91 K HN 0.543 nan 8.250 nan 0.000 0.481 92 G N 2.465 111.210 108.800 -0.091 0.000 2.234 92 G HA2 -0.321 3.639 3.960 0.000 0.000 0.235 92 G HA3 -0.321 3.639 3.960 0.000 0.000 0.235 92 G C 0.760 175.638 174.900 -0.038 0.000 0.997 92 G CA 0.281 45.342 45.100 -0.065 0.000 0.623 92 G HN 0.748 nan 8.290 nan 0.000 0.514 93 A N 0.219 123.029 122.820 -0.017 0.000 2.167 93 A HA 0.543 4.863 4.320 0.000 0.000 0.214 93 A C 2.528 180.123 177.584 0.017 0.000 1.151 93 A CA 2.132 54.181 52.037 0.019 0.000 0.735 93 A CB -0.466 18.593 19.000 0.099 0.000 0.802 93 A HN 2.501 nan 8.150 nan 0.000 0.467 94 G N -1.434 107.367 108.800 0.002 0.000 2.134 94 G HA2 -0.162 3.798 3.960 0.000 0.000 0.209 94 G HA3 -0.162 3.798 3.960 0.000 0.000 0.209 94 G C 0.046 174.939 174.900 -0.010 0.000 0.993 94 G CA 0.013 45.110 45.100 -0.005 0.000 0.669 94 G HN 0.363 nan 8.290 nan 0.000 0.519 95 L N 0.984 122.195 121.223 -0.020 0.000 2.461 95 L HA 0.507 4.847 4.340 0.000 0.000 0.272 95 L C 0.827 177.683 176.870 -0.024 0.000 1.197 95 L CA 0.438 55.255 54.840 -0.039 0.000 0.836 95 L CB 1.445 43.439 42.059 -0.109 0.000 1.105 95 L HN 0.239 nan 8.230 nan 0.000 0.477 96 S N 5.629 121.324 115.700 -0.008 0.000 2.733 96 S HA 0.739 5.209 4.470 0.000 0.000 0.307 96 S C -0.694 173.912 174.600 0.011 0.000 1.127 96 S CA -0.773 57.427 58.200 -0.001 0.000 1.097 96 S CB 0.388 63.590 63.200 0.002 0.000 1.003 96 S HN 0.538 nan 8.310 nan 0.000 0.477 97 M N 3.247 122.848 119.600 0.002 0.000 2.307 97 M HA 0.504 4.984 4.480 0.000 0.000 0.279 97 M C -0.517 175.775 176.300 -0.014 0.000 1.080 97 M CA -0.839 54.465 55.300 0.006 0.000 0.964 97 M CB 1.242 33.851 32.600 0.015 0.000 1.825 97 M HN 0.549 nan 8.290 nan 0.000 0.489 98 G N 1.480 110.291 108.800 0.017 0.000 2.468 98 G HA2 0.619 4.579 3.960 0.000 0.000 0.315 98 G HA3 0.619 4.579 3.960 0.000 0.000 0.315 98 G C -1.171 173.740 174.900 0.019 0.000 1.203 98 G CA -0.310 44.815 45.100 0.041 0.000 0.962 98 G HN 0.733 nan 8.290 nan 0.000 0.476 99 T N 1.651 116.154 114.554 -0.084 0.000 2.906 99 T HA 0.719 5.069 4.350 0.000 0.000 0.295 99 T C -0.523 174.148 174.700 -0.048 0.000 1.075 99 T CA -0.544 61.528 62.100 -0.047 0.000 1.005 99 T CB 1.365 70.202 68.868 -0.050 0.000 1.136 99 T HN 0.359 nan 8.240 nan 0.000 0.498 100 M N 3.847 123.455 119.600 0.012 0.000 2.263 100 M HA 0.511 4.991 4.480 0.000 0.000 0.295 100 M C -1.298 175.031 176.300 0.047 0.000 1.028 100 M CA -0.829 54.497 55.300 0.044 0.000 0.921 100 M CB 1.767 34.425 32.600 0.097 0.000 1.601 100 M HN 0.345 nan 8.290 nan 0.000 0.440 101 I N 3.210 123.828 120.570 0.080 0.000 2.328 101 I HA 0.355 4.525 4.170 0.000 0.000 0.287 101 I C -0.756 175.447 176.117 0.143 0.000 1.012 101 I CA -0.470 60.885 61.300 0.092 0.000 1.195 101 I CB 0.737 38.790 38.000 0.088 0.000 1.350 101 I HN 0.689 nan 8.210 nan 0.000 0.464 102 C N 4.863 124.229 119.300 0.109 0.000 2.408 102 C HA 0.971 5.431 4.460 0.000 0.000 0.321 102 C C 0.717 175.798 174.990 0.151 0.000 1.245 102 C CA -0.455 58.641 59.018 0.130 0.000 1.523 102 C CB 0.897 28.701 27.740 0.105 0.000 2.178 102 C HN 1.019 nan 8.230 nan 0.000 0.488 103 G N 0.845 109.749 108.800 0.174 0.000 2.619 103 G HA2 0.646 4.606 3.960 0.000 0.000 0.305 103 G HA3 0.646 4.606 3.960 0.000 0.000 0.305 103 G C -2.500 172.535 174.900 0.225 0.000 1.330 103 G CA -0.241 44.998 45.100 0.231 0.000 0.789 103 G HN 0.482 nan 8.290 nan 0.000 0.487 104 Y N -0.207 120.192 120.300 0.165 0.000 2.492 104 Y HA 0.641 5.191 4.550 0.000 0.000 0.346 104 Y C 0.861 176.777 175.900 0.026 0.000 0.997 104 Y CA 0.169 58.333 58.100 0.106 0.000 1.025 104 Y CB 2.489 41.020 38.460 0.119 0.000 1.263 104 Y HN 1.009 nan 8.280 nan 0.000 0.454 105 T N -1.540 113.246 114.554 0.387 0.000 3.442 105 T HA 0.177 4.527 4.350 0.000 0.000 0.135 105 T C 0.605 175.433 174.700 0.214 0.000 0.806 105 T CA 0.545 62.744 62.100 0.165 0.000 0.810 105 T CB 0.228 69.143 68.868 0.078 0.000 1.131 105 T HN 0.542 nan 8.240 nan 0.000 0.264 106 E N 1.241 121.477 120.200 0.060 0.000 4.985 106 E HA -0.236 4.114 4.350 0.000 0.000 0.192 106 E C 1.134 177.729 176.600 -0.008 0.000 1.005 106 E CA 1.858 58.282 56.400 0.040 0.000 1.524 106 E CB -1.984 27.751 29.700 0.059 0.000 1.766 106 E HN 1.496 nan 8.360 nan 0.000 0.347 107 G N 0.143 108.925 108.800 -0.031 0.000 2.568 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.222 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.222 107 G C -2.704 171.804 174.900 -0.652 0.000 1.321 107 G CA -0.421 44.521 45.100 -0.263 0.000 0.893 107 G HN 0.099 nan 8.290 nan 0.000 0.569 108 P HA 0.448 nan 4.420 nan 0.000 0.271 108 P C -0.257 176.948 177.300 -0.158 0.000 1.226 108 P CA 0.541 63.331 63.100 -0.516 0.000 0.765 108 P CB 1.176 32.710 31.700 -0.277 0.000 0.835 109 T N 4.009 118.524 114.554 -0.065 0.000 2.912 109 T HA 0.653 5.004 4.350 0.000 0.000 0.299 109 T C -0.412 174.322 174.700 0.058 0.000 1.052 109 T CA -0.344 61.757 62.100 0.002 0.000 0.996 109 T CB 0.887 69.777 68.868 0.038 0.000 1.070 109 T HN 0.136 nan 8.240 nan 0.000 0.465 110 I N 2.287 122.866 120.570 0.015 0.000 2.534 110 I HA 0.452 4.622 4.170 0.000 0.000 0.288 110 I C -1.571 174.548 176.117 0.003 0.000 1.077 110 I CA -0.896 60.468 61.300 0.105 0.000 1.051 110 I CB 1.924 40.056 38.000 0.220 0.000 1.234 110 I HN 0.564 nan 8.210 nan 0.000 0.425 111 Y N 5.003 125.385 120.300 0.136 0.000 2.376 111 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 111 Y C -0.572 175.280 175.900 -0.081 0.000 0.965 111 Y CA -0.664 57.469 58.100 0.055 0.000 1.078 111 Y CB 1.885 40.356 38.460 0.019 0.000 1.193 111 Y HN 0.441 nan 8.280 nan 0.000 0.452 112 Y N 3.472 123.595 120.300 -0.294 0.000 2.320 112 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 112 Y C -1.391 174.396 175.900 -0.188 0.000 1.055 112 Y CA -1.068 56.729 58.100 -0.505 0.000 1.143 112 Y CB 0.908 38.608 38.460 -1.268 0.000 1.193 112 Y HN 0.334 nan 8.280 nan 0.000 0.477 113 V N 7.293 126.732 119.914 -0.791 0.000 2.488 113 V HA 0.272 4.392 4.120 0.000 0.000 0.293 113 V C -1.200 174.507 176.094 -0.645 0.000 1.027 113 V CA -0.778 61.153 62.300 -0.616 0.000 0.862 113 V CB 1.517 33.184 31.823 -0.261 0.000 1.008 113 V HN 0.873 nan 8.190 nan 0.000 0.428 114 D N 2.562 122.593 120.400 -0.615 0.000 2.340 114 D HA 0.338 4.978 4.640 0.000 0.000 0.243 114 D C 1.087 177.298 176.300 -0.148 0.000 0.988 114 D CA -0.272 53.539 54.000 -0.315 0.000 0.959 114 D CB 1.686 42.380 40.800 -0.177 0.000 1.226 114 D HN 0.348 nan 8.370 nan 0.000 0.509 115 S N -0.548 115.101 115.700 -0.085 0.000 2.584 115 S HA -0.139 4.331 4.470 0.000 0.000 0.240 115 S C 0.739 175.321 174.600 -0.029 0.000 0.975 115 S CA 0.450 58.612 58.200 -0.063 0.000 0.949 115 S CB -0.321 62.847 63.200 -0.054 0.000 0.761 115 S HN 0.449 nan 8.310 nan 0.000 0.536 116 D N 1.370 121.764 120.400 -0.009 0.000 2.289 116 D HA 0.217 4.857 4.640 0.000 0.000 0.207 116 D C 1.640 177.982 176.300 0.070 0.000 0.966 116 D CA 1.090 55.107 54.000 0.029 0.000 0.868 116 D CB -0.060 40.769 40.800 0.050 0.000 0.943 116 D HN 0.596 nan 8.370 nan 0.000 0.514 117 G N -0.376 108.455 108.800 0.053 0.000 2.184 117 G HA2 -0.220 3.740 3.960 0.000 0.000 0.206 117 G HA3 -0.220 3.740 3.960 0.000 0.000 0.206 117 G C 0.470 175.384 174.900 0.022 0.000 0.995 117 G CA 0.128 45.292 45.100 0.107 0.000 0.651 117 G HN 0.261 nan 8.290 nan 0.000 0.511 118 T N 1.074 115.630 114.554 0.004 0.000 2.814 118 T HA 0.508 4.858 4.350 0.000 0.000 0.297 118 T C 0.295 174.952 174.700 -0.071 0.000 0.956 118 T CA 0.401 62.513 62.100 0.021 0.000 1.123 118 T CB 1.262 70.207 68.868 0.128 0.000 0.902 118 T HN 0.560 nan 8.240 nan 0.000 0.528 119 R N 3.675 124.176 120.500 0.002 0.000 2.502 119 R HA 0.607 4.947 4.340 0.000 0.000 0.300 119 R C -1.721 174.677 176.300 0.163 0.000 0.984 119 R CA -0.597 55.508 56.100 0.010 0.000 0.882 119 R CB 0.666 30.950 30.300 -0.027 0.000 1.180 119 R HN 0.560 nan 8.270 nan 0.000 0.444 120 L N 3.546 124.914 121.223 0.242 0.000 2.431 120 L HA 0.517 4.857 4.340 0.000 0.000 0.266 120 L C -0.769 176.277 176.870 0.293 0.000 0.978 120 L CA -0.993 54.030 54.840 0.305 0.000 0.822 120 L CB 2.417 44.692 42.059 0.361 0.000 1.310 120 L HN 0.549 nan 8.230 nan 0.000 0.409 121 K N 1.239 121.740 120.400 0.168 0.000 2.156 121 K HA 0.805 5.125 4.320 0.000 0.000 0.271 121 K C -0.338 176.359 176.600 0.163 0.000 0.995 121 K CA -0.235 55.945 56.287 -0.179 0.000 0.890 121 K CB 1.702 33.939 32.500 -0.438 0.000 1.073 121 K HN 0.770 nan 8.250 nan 0.000 0.454 122 G N 1.831 110.763 108.800 0.220 0.000 2.600 122 G HA2 0.148 4.108 3.960 0.000 0.000 0.293 122 G HA3 0.148 4.108 3.960 0.000 0.000 0.293 122 G C -0.905 173.957 174.900 -0.063 0.000 1.408 122 G CA -0.546 44.539 45.100 -0.026 0.000 0.782 122 G HN 0.589 nan 8.290 nan 0.000 0.482 123 D N -0.926 119.373 120.400 -0.167 0.000 2.380 123 D HA 0.227 4.867 4.640 0.000 0.000 0.212 123 D C 0.687 176.948 176.300 -0.066 0.000 1.021 123 D CA 0.881 54.879 54.000 -0.004 0.000 0.884 123 D CB 0.816 41.667 40.800 0.085 0.000 1.001 123 D HN 0.288 nan 8.370 nan 0.000 0.506 124 I N 0.028 120.397 120.570 -0.334 0.000 2.569 124 I HA 0.369 4.540 4.170 0.000 0.000 0.290 124 I C -1.331 174.505 176.117 -0.469 0.000 1.088 124 I CA -0.722 60.424 61.300 -0.257 0.000 1.047 124 I CB 2.263 40.097 38.000 -0.278 0.000 1.237 124 I HN -0.316 nan 8.210 nan 0.000 0.421 125 F N 3.997 124.010 119.950 0.105 0.000 2.604 125 F HA 0.446 4.973 4.527 0.000 0.000 0.316 125 F C -0.646 175.106 175.800 -0.080 0.000 1.136 125 F CA -0.577 57.467 58.000 0.073 0.000 0.989 125 F CB 1.951 40.993 39.000 0.070 0.000 1.258 125 F HN 0.314 nan 8.300 nan 0.000 0.451 126 C N 3.181 122.402 119.300 -0.132 0.000 2.369 126 C HA 0.870 5.330 4.460 0.000 0.000 0.322 126 C C -0.612 174.278 174.990 -0.166 0.000 1.258 126 C CA -0.886 57.877 59.018 -0.426 0.000 1.487 126 C CB 1.152 28.118 27.740 -1.290 0.000 2.165 126 C HN 0.540 nan 8.230 nan 0.000 0.483 127 V N 3.129 123.026 119.914 -0.028 0.000 2.709 127 V HA 1.014 5.134 4.120 0.000 0.000 0.308 127 V C 0.314 176.444 176.094 0.061 0.000 1.062 127 V CA 0.362 62.698 62.300 0.060 0.000 0.901 127 V CB 1.311 33.227 31.823 0.155 0.000 1.003 127 V HN 1.409 nan 8.190 nan 0.000 0.425 128 G N 2.808 111.653 108.800 0.076 0.000 2.381 128 G HA2 0.111 4.071 3.960 0.000 0.000 0.672 128 G HA3 0.111 4.071 3.960 0.000 0.000 0.672 128 G C 0.473 175.427 174.900 0.090 0.000 1.324 128 G CA 0.051 45.199 45.100 0.080 0.000 0.975 128 G HN 1.411 nan 8.290 nan 0.000 0.593 129 S N -1.259 114.505 115.700 0.108 0.000 2.493 129 S HA 0.135 4.605 4.470 0.000 0.000 0.243 129 S C 1.983 176.706 174.600 0.206 0.000 0.991 129 S CA 1.992 60.280 58.200 0.147 0.000 0.957 129 S CB 0.044 63.353 63.200 0.181 0.000 0.756 129 S HN 2.092 nan 8.310 nan 0.000 0.521 130 G N 1.163 110.081 108.800 0.198 0.000 3.159 130 G HA2 0.181 4.141 3.960 0.000 0.000 0.232 130 G HA3 0.181 4.141 3.960 0.000 0.000 0.232 130 G C 1.237 176.244 174.900 0.179 0.000 1.116 130 G CA 0.159 45.442 45.100 0.305 0.000 0.767 130 G HN 0.682 nan 8.290 nan 0.000 0.547 131 Q N 1.093 120.926 119.800 0.055 0.000 2.096 131 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 131 Q C 2.266 178.228 176.000 -0.063 0.000 0.993 131 Q CA 2.428 58.190 55.803 -0.069 0.000 0.862 131 Q CB -1.470 27.243 28.738 -0.042 0.000 0.915 131 Q HN 0.353 nan 8.270 nan 0.000 0.416 132 T N -1.336 113.190 114.554 -0.047 0.000 2.759 132 T HA -0.152 4.198 4.350 0.000 0.000 0.269 132 T C 1.517 176.144 174.700 -0.122 0.000 1.042 132 T CA 1.307 63.360 62.100 -0.079 0.000 1.140 132 T CB -0.544 68.124 68.868 -0.334 0.000 0.864 132 T HN 0.295 nan 8.240 nan 0.000 0.455 133 F N 2.434 122.430 119.950 0.076 0.000 2.186 133 F HA 0.261 4.788 4.527 0.000 0.000 0.299 133 F C 2.953 178.777 175.800 0.041 0.000 1.090 133 F CA 0.339 58.375 58.000 0.060 0.000 1.307 133 F CB -1.157 37.877 39.000 0.056 0.000 1.019 133 F HN 0.284 nan 8.300 nan 0.000 0.489 134 A N -0.956 121.956 122.820 0.154 0.000 1.898 134 A HA -0.177 4.143 4.320 0.000 0.000 0.216 134 A C 2.095 179.689 177.584 0.017 0.000 1.181 134 A CA 1.177 53.237 52.037 0.039 0.000 0.620 134 A CB -1.427 17.537 19.000 -0.059 0.000 0.819 134 A HN 0.438 nan 8.150 nan 0.000 0.442 135 Y N 0.084 120.389 120.300 0.008 0.000 2.165 135 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 135 Y C 2.807 178.685 175.900 -0.037 0.000 1.155 135 Y CA 0.676 58.755 58.100 -0.036 0.000 1.164 135 Y CB -0.463 37.962 38.460 -0.058 0.000 0.978 135 Y HN 0.411 nan 8.280 nan 0.000 0.513 136 G N -0.614 108.279 108.800 0.154 0.000 2.476 136 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 136 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 136 G C 1.660 176.591 174.900 0.052 0.000 1.164 136 G CA 1.514 46.664 45.100 0.085 0.000 0.768 136 G HN 0.277 nan 8.290 nan 0.000 0.560 137 V N 0.374 120.317 119.914 0.048 0.000 2.302 137 V HA -0.030 4.090 4.120 0.000 0.000 0.243 137 V C 2.604 178.686 176.094 -0.021 0.000 1.036 137 V CA 1.398 63.698 62.300 0.001 0.000 1.020 137 V CB -0.429 31.386 31.823 -0.013 0.000 0.657 137 V HN 0.328 nan 8.190 nan 0.000 0.453 138 L N 0.534 121.743 121.223 -0.024 0.000 1.989 138 L HA -0.202 4.138 4.340 0.000 0.000 0.211 138 L C 2.184 179.024 176.870 -0.050 0.000 1.071 138 L CA 2.160 56.952 54.840 -0.080 0.000 0.749 138 L CB -1.047 40.952 42.059 -0.099 0.000 0.890 138 L HN 0.310 nan 8.230 nan 0.000 0.431 139 D N -0.613 119.791 120.400 0.006 0.000 2.133 139 D HA -0.167 4.473 4.640 0.000 0.000 0.195 139 D C 2.139 178.449 176.300 0.016 0.000 0.997 139 D CA 1.756 55.758 54.000 0.003 0.000 0.840 139 D CB -0.141 40.658 40.800 -0.001 0.000 0.947 139 D HN 0.585 nan 8.370 nan 0.000 0.452 140 S N -0.639 115.064 115.700 0.005 0.000 2.650 140 S HA 0.039 4.509 4.470 0.000 0.000 0.219 140 S C 0.910 175.507 174.600 -0.005 0.000 0.960 140 S CA 0.060 58.261 58.200 0.001 0.000 0.925 140 S CB 0.117 63.313 63.200 -0.006 0.000 0.775 140 S HN 0.039 nan 8.310 nan 0.000 0.525 141 N N -0.244 118.450 118.700 -0.009 0.000 2.167 141 N HA 0.244 4.984 4.740 0.000 0.000 0.234 141 N C -1.068 174.412 175.510 -0.050 0.000 1.312 141 N CA -0.430 52.602 53.050 -0.031 0.000 0.861 141 N CB 0.491 38.952 38.487 -0.042 0.000 1.217 141 N HN 0.539 nan 8.380 nan 0.000 0.504 142 Y N 1.348 121.558 120.300 -0.149 0.000 2.304 142 Y HA 0.554 5.104 4.550 0.000 0.000 0.328 142 Y C -0.609 175.250 175.900 -0.068 0.000 1.123 142 Y CA -0.088 57.899 58.100 -0.189 0.000 1.218 142 Y CB 0.576 38.888 38.460 -0.246 0.000 1.207 142 Y HN -0.255 nan 8.280 nan 0.000 0.495 143 K N 5.201 125.065 120.400 -0.893 0.000 2.508 143 K HA 0.099 4.420 4.320 0.000 0.000 0.260 143 K C -0.432 175.718 176.600 -0.750 0.000 0.949 143 K CA -0.681 55.261 56.287 -0.576 0.000 0.834 143 K CB 0.783 33.148 32.500 -0.225 0.000 1.365 143 K HN 0.839 nan 8.250 nan 0.000 0.437 144 W N 2.625 123.678 121.300 -0.412 0.000 2.699 144 W HA -0.028 4.632 4.660 0.000 0.000 0.249 144 W C -0.731 175.790 176.519 0.003 0.000 1.280 144 W CA 1.116 58.384 57.345 -0.128 0.000 1.345 144 W CB 0.587 30.061 29.460 0.023 0.000 1.128 144 W HN 0.522 nan 8.180 nan 0.000 0.642 145 D N 1.921 122.315 120.400 -0.010 0.000 2.722 145 D HA 0.096 4.736 4.640 0.000 0.000 0.239 145 D C -0.187 176.119 176.300 0.010 0.000 1.249 145 D CA 0.036 54.044 54.000 0.012 0.000 0.830 145 D CB 0.202 41.042 40.800 0.066 0.000 1.025 145 D HN -0.041 nan 8.370 nan 0.000 0.486 146 L N 1.056 122.305 121.223 0.044 0.000 2.418 146 L HA 0.139 4.479 4.340 0.000 0.000 0.265 146 L C 1.147 178.132 176.870 0.192 0.000 1.143 146 L CA -0.419 54.456 54.840 0.059 0.000 0.809 146 L CB 0.989 43.018 42.059 -0.051 0.000 1.124 146 L HN -0.056 nan 8.230 nan 0.000 0.456 147 S N 0.486 116.251 115.700 0.108 0.000 2.580 147 S HA 0.235 4.705 4.470 0.000 0.000 0.274 147 S C 1.305 176.015 174.600 0.183 0.000 1.329 147 S CA -0.868 57.406 58.200 0.122 0.000 1.036 147 S CB 1.029 64.258 63.200 0.048 0.000 0.919 147 S HN 0.330 nan 8.310 nan 0.000 0.515 148 V N 1.704 121.744 119.914 0.209 0.000 2.439 148 V HA -0.232 3.888 4.120 0.000 0.000 0.253 148 V C 2.679 178.729 176.094 -0.074 0.000 1.074 148 V CA 2.491 64.865 62.300 0.123 0.000 1.076 148 V CB -1.068 30.771 31.823 0.026 0.000 0.664 148 V HN 1.057 nan 8.190 nan 0.000 0.461 149 E N -0.684 119.499 120.200 -0.029 0.000 2.158 149 E HA -0.197 4.153 4.350 0.000 0.000 0.191 149 E C 1.715 178.292 176.600 -0.038 0.000 0.982 149 E CA 1.043 57.412 56.400 -0.052 0.000 0.823 149 E CB 0.058 29.746 29.700 -0.021 0.000 0.766 149 E HN 0.594 nan 8.360 nan 0.000 0.468 150 D N -0.102 120.284 120.400 -0.023 0.000 2.183 150 D HA 0.004 4.644 4.640 0.000 0.000 0.205 150 D C 1.712 178.002 176.300 -0.016 0.000 0.962 150 D CA 1.050 55.047 54.000 -0.004 0.000 0.849 150 D CB -0.074 40.716 40.800 -0.016 0.000 0.978 150 D HN 0.219 nan 8.370 nan 0.000 0.488 151 A N 0.555 123.299 122.820 -0.126 0.000 1.930 151 A HA -0.093 4.227 4.320 0.000 0.000 0.217 151 A C 2.308 179.838 177.584 -0.089 0.000 1.175 151 A CA 0.788 52.701 52.037 -0.207 0.000 0.627 151 A CB -0.711 17.712 19.000 -0.961 0.000 0.815 151 A HN 0.204 nan 8.150 nan 0.000 0.443 152 L N -2.169 118.948 121.223 -0.177 0.000 2.046 152 L HA -0.209 4.131 4.340 0.000 0.000 0.208 152 L C 2.595 179.429 176.870 -0.060 0.000 1.077 152 L CA 1.951 56.689 54.840 -0.169 0.000 0.747 152 L CB -0.556 41.339 42.059 -0.274 0.000 0.896 152 L HN 0.641 nan 8.230 nan 0.000 0.432 153 Y N 0.049 120.279 120.300 -0.117 0.000 2.184 153 Y HA -0.274 4.276 4.550 0.000 0.000 0.290 153 Y C 2.391 178.256 175.900 -0.058 0.000 1.129 153 Y CA 1.339 59.382 58.100 -0.096 0.000 1.144 153 Y CB -0.065 38.338 38.460 -0.095 0.000 0.995 153 Y HN 0.023 nan 8.280 nan 0.000 0.513 154 L N 0.727 121.929 121.223 -0.035 0.000 1.990 154 L HA -0.134 4.206 4.340 0.000 0.000 0.213 154 L C 2.421 179.221 176.870 -0.116 0.000 1.072 154 L CA 2.431 57.207 54.840 -0.108 0.000 0.755 154 L CB -1.464 40.541 42.059 -0.089 0.000 0.889 154 L HN 0.366 nan 8.230 nan 0.000 0.432 155 G N -0.811 108.018 108.800 0.049 0.000 2.480 155 G HA2 -0.366 3.594 3.960 0.000 0.000 0.216 155 G HA3 -0.366 3.594 3.960 0.000 0.000 0.216 155 G C 1.689 176.574 174.900 -0.026 0.000 1.200 155 G CA 0.943 46.121 45.100 0.129 0.000 0.782 155 G HN 0.474 nan 8.290 nan 0.000 0.554 156 K N 0.250 120.583 120.400 -0.111 0.000 2.044 156 K HA -0.219 4.101 4.320 0.000 0.000 0.210 156 K C 2.579 179.052 176.600 -0.212 0.000 1.049 156 K CA 1.721 57.918 56.287 -0.151 0.000 0.927 156 K CB -0.168 32.188 32.500 -0.241 0.000 0.713 156 K HN 0.163 nan 8.250 nan 0.000 0.443 157 R N 0.836 121.085 120.500 -0.418 0.000 2.096 157 R HA -0.006 4.334 4.340 0.000 0.000 0.235 157 R C 2.146 178.360 176.300 -0.143 0.000 1.127 157 R CA 1.917 57.791 56.100 -0.378 0.000 0.968 157 R CB -0.632 29.273 30.300 -0.658 0.000 0.861 157 R HN 0.159 nan 8.270 nan 0.000 0.440 158 S N 0.218 115.853 115.700 -0.109 0.000 2.368 158 S HA -0.048 4.422 4.470 0.000 0.000 0.225 158 S C 1.710 176.325 174.600 0.025 0.000 1.030 158 S CA 1.182 59.366 58.200 -0.027 0.000 0.999 158 S CB -0.183 63.004 63.200 -0.021 0.000 0.844 158 S HN 0.211 nan 8.310 nan 0.000 0.459 159 I N 1.247 121.830 120.570 0.022 0.000 2.315 159 I HA -0.073 4.098 4.170 0.000 0.000 0.248 159 I C 2.204 178.359 176.117 0.064 0.000 1.117 159 I CA 0.821 62.151 61.300 0.050 0.000 1.404 159 I CB -1.265 36.768 38.000 0.054 0.000 1.071 159 I HN 0.271 nan 8.210 nan 0.000 0.419 160 L N 1.602 122.858 121.223 0.055 0.000 2.042 160 L HA -0.138 4.202 4.340 0.000 0.000 0.210 160 L C 2.615 179.606 176.870 0.200 0.000 1.076 160 L CA 2.174 57.076 54.840 0.103 0.000 0.749 160 L CB -0.839 41.280 42.059 0.100 0.000 0.893 160 L HN 0.185 nan 8.230 nan 0.000 0.432 161 A N -0.450 122.496 122.820 0.211 0.000 1.883 161 A HA -0.182 4.138 4.320 0.000 0.000 0.217 161 A C 2.455 180.144 177.584 0.176 0.000 1.186 161 A CA 2.201 54.393 52.037 0.259 0.000 0.624 161 A CB -1.269 17.820 19.000 0.149 0.000 0.822 161 A HN 0.597 nan 8.150 nan 0.000 0.444 162 A N -0.346 122.555 122.820 0.136 0.000 1.898 162 A HA 0.209 4.529 4.320 0.000 0.000 0.216 162 A C 2.518 180.093 177.584 -0.015 0.000 1.181 162 A CA 1.992 54.087 52.037 0.097 0.000 0.620 162 A CB -1.069 18.032 19.000 0.169 0.000 0.819 162 A HN 1.141 nan 8.150 nan 0.000 0.442 163 A N -0.921 121.914 122.820 0.025 0.000 1.948 163 A HA -0.235 4.085 4.320 0.000 0.000 0.220 163 A C 2.047 179.584 177.584 -0.079 0.000 1.177 163 A CA 2.331 54.356 52.037 -0.020 0.000 0.636 163 A CB -0.806 18.195 19.000 0.000 0.000 0.815 163 A HN 0.758 nan 8.150 nan 0.000 0.449 164 H N -0.869 118.106 119.070 -0.158 0.000 2.307 164 H HA 0.073 4.629 4.556 0.000 0.000 0.303 164 H C 2.183 177.341 175.328 -0.284 0.000 1.073 164 H CA 1.652 57.559 56.048 -0.234 0.000 1.338 164 H CB 0.039 29.732 29.762 -0.115 0.000 1.389 164 H HN 0.219 nan 8.280 nan 0.000 0.503 165 R N 0.363 120.591 120.500 -0.453 0.000 2.161 165 R HA 0.032 4.372 4.340 0.000 0.000 0.213 165 R C -0.101 175.695 176.300 -0.839 0.000 1.055 165 R CA 0.484 56.115 56.100 -0.782 0.000 0.996 165 R CB -0.357 29.263 30.300 -1.134 0.000 0.901 165 R HN 0.368 nan 8.270 nan 0.000 0.456 166 D N 0.078 120.095 120.400 -0.639 0.000 2.274 166 D HA 0.235 4.875 4.640 0.000 0.000 0.239 166 D C 0.695 176.847 176.300 -0.248 0.000 1.104 166 D CA -0.136 53.693 54.000 -0.285 0.000 0.840 166 D CB 1.634 42.446 40.800 0.020 0.000 1.100 166 D HN 0.029 nan 8.370 nan 0.000 0.477 167 A N 3.731 126.353 122.820 -0.329 0.000 2.019 167 A HA -0.182 4.138 4.320 0.000 0.000 0.219 167 A C 1.062 178.355 177.584 -0.485 0.000 1.164 167 A CA 1.088 52.841 52.037 -0.473 0.000 0.644 167 A CB -0.569 18.036 19.000 -0.657 0.000 0.805 167 A HN 0.679 nan 8.150 nan 0.000 0.449 168 Y N 0.009 120.296 120.300 -0.021 0.000 2.461 168 Y HA 0.322 4.872 4.550 0.000 0.000 0.277 168 Y C 0.791 176.687 175.900 -0.006 0.000 1.182 168 Y CA -0.331 57.765 58.100 -0.006 0.000 1.276 168 Y CB -0.079 38.396 38.460 0.025 0.000 1.087 168 Y HN 0.097 nan 8.280 nan 0.000 0.519 169 S N -0.920 114.814 115.700 0.056 0.000 2.600 169 S HA 0.860 5.330 4.470 0.000 0.000 0.300 169 S C 0.280 174.868 174.600 -0.021 0.000 1.087 169 S CA -0.185 58.039 58.200 0.040 0.000 0.965 169 S CB 2.049 65.282 63.200 0.055 0.000 1.089 169 S HN 0.480 nan 8.310 nan 0.000 0.496 170 G N -0.294 108.501 108.800 -0.009 0.000 2.350 170 G HA2 0.497 4.457 3.960 0.000 0.000 0.276 170 G HA3 0.497 4.457 3.960 0.000 0.000 0.276 170 G C 0.196 175.086 174.900 -0.017 0.000 1.313 170 G CA 0.273 45.353 45.100 -0.033 0.000 0.903 170 G HN 1.757 nan 8.290 nan 0.000 0.490 171 G N -0.817 107.965 108.800 -0.031 0.000 3.594 171 G HA2 0.314 4.274 3.960 0.000 0.000 0.285 171 G HA3 0.314 4.274 3.960 0.000 0.000 0.285 171 G C 0.809 175.712 174.900 0.006 0.000 1.551 171 G CA 1.777 46.867 45.100 -0.017 0.000 1.061 171 G HN 2.805 nan 8.290 nan 0.000 0.624 172 S N -1.333 114.382 115.700 0.025 0.000 2.638 172 S HA 0.777 5.247 4.470 0.000 0.000 0.274 172 S C -0.924 173.718 174.600 0.069 0.000 1.157 172 S CA -0.019 58.209 58.200 0.047 0.000 0.826 172 S CB 2.313 65.535 63.200 0.036 0.000 1.139 172 S HN 1.509 nan 8.310 nan 0.000 0.474 173 V N 1.416 121.391 119.914 0.103 0.000 2.547 173 V HA 0.534 4.654 4.120 0.000 0.000 0.299 173 V C -0.530 175.639 176.094 0.126 0.000 1.040 173 V CA -0.741 61.639 62.300 0.134 0.000 0.913 173 V CB 1.310 33.240 31.823 0.178 0.000 0.992 173 V HN 0.955 nan 8.190 nan 0.000 0.449 174 N N 3.457 122.248 118.700 0.152 0.000 2.442 174 N HA 0.623 5.363 4.740 0.000 0.000 0.274 174 N C -1.277 174.367 175.510 0.223 0.000 1.002 174 N CA -0.517 52.643 53.050 0.184 0.000 0.910 174 N CB 1.741 40.395 38.487 0.279 0.000 1.244 174 N HN 0.539 nan 8.380 nan 0.000 0.492 175 L N 2.825 124.104 121.223 0.092 0.000 2.325 175 L HA 0.566 4.906 4.340 0.000 0.000 0.278 175 L C -1.210 175.696 176.870 0.061 0.000 1.023 175 L CA -0.689 54.228 54.840 0.129 0.000 0.811 175 L CB 0.888 43.020 42.059 0.122 0.000 1.249 175 L HN 0.520 nan 8.230 nan 0.000 0.431 176 Y N 0.637 121.074 120.300 0.228 0.000 2.534 176 Y HA 0.384 4.934 4.550 0.000 0.000 0.345 176 Y C -0.558 175.554 175.900 0.353 0.000 1.031 176 Y CA -0.736 57.563 58.100 0.332 0.000 1.022 176 Y CB 1.874 40.472 38.460 0.229 0.000 1.292 176 Y HN 0.461 nan 8.280 nan 0.000 0.459 177 H N 1.747 121.123 119.070 0.510 0.000 2.589 177 H HA 0.761 5.317 4.556 0.000 0.000 0.351 177 H C -1.883 173.692 175.328 0.411 0.000 1.074 177 H CA -0.936 55.334 56.048 0.370 0.000 1.203 177 H CB 1.546 31.526 29.762 0.362 0.000 1.558 177 H HN 0.500 nan 8.280 nan 0.000 0.522 178 V N 5.194 125.287 119.914 0.298 0.000 2.409 178 V HA 0.280 4.400 4.120 0.000 0.000 0.291 178 V C 0.304 176.466 176.094 0.112 0.000 1.020 178 V CA -0.456 61.984 62.300 0.234 0.000 0.848 178 V CB 1.268 33.287 31.823 0.327 0.000 0.990 178 V HN 0.932 nan 8.190 nan 0.000 0.430 179 T N 0.071 114.658 114.554 0.055 0.000 2.858 179 T HA 0.436 4.786 4.350 0.000 0.000 0.285 179 T C 0.701 175.261 174.700 -0.234 0.000 1.052 179 T CA -0.474 61.633 62.100 0.012 0.000 1.009 179 T CB 1.918 70.683 68.868 -0.172 0.000 1.241 179 T HN 0.519 nan 8.240 nan 0.000 0.542 180 E N -0.000 119.704 120.200 -0.825 0.000 2.401 180 E HA -0.060 4.290 4.350 0.000 0.000 0.199 180 E C -0.071 176.319 176.600 -0.351 0.000 1.023 180 E CA 0.782 56.478 56.400 -1.174 0.000 0.859 180 E CB 0.053 29.137 29.700 -1.028 0.000 0.780 180 E HN 0.514 nan 8.360 nan 0.000 0.523 184 W N -0.254 121.093 121.300 0.078 0.000 2.359 184 W HA 0.762 5.422 4.660 0.000 0.000 0.344 184 W C -1.047 175.563 176.519 0.153 0.000 1.170 184 W CA -1.033 56.408 57.345 0.160 0.000 1.296 184 W CB 0.529 30.133 29.460 0.240 0.000 1.197 184 W HN 0.238 nan 8.180 nan 0.000 0.618 185 I N 2.771 123.687 120.570 0.577 0.000 2.447 185 I HA 0.126 4.296 4.170 0.000 0.000 0.287 185 I C -0.745 175.654 176.117 0.470 0.000 1.023 185 I CA -1.701 59.825 61.300 0.377 0.000 1.083 185 I CB 0.533 38.660 38.000 0.210 0.000 1.245 185 I HN 0.416 nan 8.210 nan 0.000 0.434 186 Y N 5.884 126.318 120.300 0.224 0.000 2.425 186 Y HA 0.154 4.704 4.550 0.000 0.000 0.331 186 Y C 0.684 176.434 175.900 -0.250 0.000 1.157 186 Y CA 0.488 58.497 58.100 -0.152 0.000 1.372 186 Y CB 0.410 38.797 38.460 -0.120 0.000 1.253 186 Y HN 0.432 nan 8.280 nan 0.000 0.536 187 H N 4.488 123.193 119.070 -0.608 0.000 2.492 187 H HA 0.308 4.864 4.556 0.000 0.000 0.264 187 H C 0.666 175.631 175.328 -0.604 0.000 1.150 187 H CA 0.409 56.209 56.048 -0.414 0.000 0.962 187 H CB 0.044 29.741 29.762 -0.109 0.000 1.766 187 H HN 0.950 nan 8.280 nan 0.000 0.589 188 G N 1.608 109.599 108.800 -1.348 0.000 2.781 188 G HA2 -0.246 3.714 3.960 0.000 0.000 0.683 188 G HA3 -0.246 3.714 3.960 0.000 0.000 0.683 188 G C -0.594 173.757 174.900 -0.914 0.000 1.390 188 G CA -0.632 43.843 45.100 -1.041 0.000 0.850 188 G HN 0.432 nan 8.290 nan 0.000 0.557 189 N N 0.626 118.950 118.700 -0.626 0.000 2.446 189 N HA 0.348 5.088 4.740 0.000 0.000 0.265 189 N C -0.822 174.380 175.510 -0.513 0.000 0.975 189 N CA -0.514 52.312 53.050 -0.374 0.000 0.928 189 N CB 0.430 38.882 38.487 -0.059 0.000 1.160 189 N HN 0.572 nan 8.380 nan 0.000 0.495 190 H N 1.929 121.006 119.070 0.012 0.000 2.673 190 H HA 0.097 4.653 4.556 0.000 0.000 0.293 190 H C -0.474 174.869 175.328 0.025 0.000 1.065 190 H CA -0.542 55.516 56.048 0.016 0.000 1.236 190 H CB 0.880 30.646 29.762 0.008 0.000 1.389 190 H HN 0.574 nan 8.280 nan 0.000 0.481 191 D N 3.298 123.757 120.400 0.098 0.000 2.434 191 D HA -0.053 4.587 4.640 0.000 0.000 0.252 191 D C 1.135 177.482 176.300 0.079 0.000 1.185 191 D CA -0.005 54.037 54.000 0.070 0.000 0.886 191 D CB 1.411 42.244 40.800 0.056 0.000 1.148 191 D HN 0.194 nan 8.370 nan 0.000 0.483 192 V N 4.683 124.626 119.914 0.049 0.000 2.594 192 V HA -0.185 3.935 4.120 0.000 0.000 0.253 192 V C 2.472 178.576 176.094 0.017 0.000 1.069 192 V CA 1.981 64.295 62.300 0.024 0.000 1.082 192 V CB -0.527 31.282 31.823 -0.023 0.000 0.680 192 V HN 0.794 nan 8.190 nan 0.000 0.469 193 G N -0.252 108.570 108.800 0.037 0.000 2.462 193 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 193 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 193 G C 1.429 176.451 174.900 0.203 0.000 1.121 193 G CA 1.192 46.343 45.100 0.085 0.000 0.758 193 G HN 0.592 nan 8.290 nan 0.000 0.559 194 E N -1.315 118.989 120.200 0.173 0.000 2.421 194 E HA 0.214 4.564 4.350 0.000 0.000 0.209 194 E C 1.975 178.685 176.600 0.183 0.000 0.871 194 E CA -0.436 56.098 56.400 0.223 0.000 1.064 194 E CB -0.067 29.727 29.700 0.156 0.000 1.075 194 E HN 0.217 nan 8.360 nan 0.000 0.513 195 L N 0.575 121.872 121.223 0.123 0.000 2.046 195 L HA -0.061 4.279 4.340 0.000 0.000 0.208 195 L C 1.897 178.784 176.870 0.029 0.000 1.077 195 L CA 1.572 56.461 54.840 0.081 0.000 0.747 195 L CB -0.436 41.667 42.059 0.073 0.000 0.896 195 L HN 0.171 nan 8.230 nan 0.000 0.432 196 F N -0.780 119.055 119.950 -0.193 0.000 2.046 196 F HA -0.268 4.260 4.527 0.000 0.000 0.297 196 F C 1.943 177.546 175.800 -0.328 0.000 1.123 196 F CA 2.099 59.835 58.000 -0.441 0.000 1.199 196 F CB -0.698 37.815 39.000 -0.811 0.000 0.972 196 F HN 0.129 nan 8.300 nan 0.000 0.474 197 W N 0.949 122.263 121.300 0.023 0.000 2.358 197 W HA -0.169 4.491 4.660 0.000 0.000 0.303 197 W C 2.670 179.132 176.519 -0.094 0.000 1.208 197 W CA 1.358 58.677 57.345 -0.043 0.000 1.274 197 W CB -0.552 28.954 29.460 0.077 0.000 1.138 197 W HN -0.021 nan 8.180 nan 0.000 0.515 198 K N 0.631 121.136 120.400 0.174 0.000 1.991 198 K HA -0.221 4.099 4.320 0.000 0.000 0.212 198 K C 1.761 178.380 176.600 0.033 0.000 1.049 198 K CA 2.142 58.486 56.287 0.095 0.000 0.932 198 K CB -0.612 31.940 32.500 0.086 0.000 0.717 198 K HN 0.002 nan 8.250 nan 0.000 0.441 199 V N 1.984 121.891 119.914 -0.010 0.000 2.392 199 V HA -0.251 3.869 4.120 0.000 0.000 0.249 199 V C 2.534 178.606 176.094 -0.037 0.000 1.059 199 V CA 2.011 64.315 62.300 0.007 0.000 1.051 199 V CB -0.530 31.316 31.823 0.039 0.000 0.658 199 V HN 0.439 nan 8.190 nan 0.000 0.455 200 K N 0.032 120.331 120.400 -0.169 0.000 2.009 200 K HA -0.280 4.040 4.320 0.000 0.000 0.210 200 K C 2.288 178.880 176.600 -0.014 0.000 1.049 200 K CA 2.257 58.463 56.287 -0.135 0.000 0.929 200 K CB -0.184 32.145 32.500 -0.285 0.000 0.714 200 K HN 0.609 nan 8.250 nan 0.000 0.440 201 E N 0.547 120.762 120.200 0.026 0.000 2.017 201 E HA -0.227 4.123 4.350 0.000 0.000 0.193 201 E C 1.838 178.445 176.600 0.011 0.000 0.997 201 E CA 1.583 58.005 56.400 0.036 0.000 0.804 201 E CB 0.014 29.745 29.700 0.050 0.000 0.757 201 E HN 0.348 nan 8.360 nan 0.000 0.448 202 E N 0.124 120.327 120.200 0.005 0.000 2.085 202 E HA -0.231 4.119 4.350 0.000 0.000 0.194 202 E C 2.084 178.667 176.600 -0.029 0.000 0.994 202 E CA 1.456 57.848 56.400 -0.014 0.000 0.801 202 E CB -0.041 29.648 29.700 -0.019 0.000 0.743 202 E HN 0.346 nan 8.360 nan 0.000 0.453 203 E N -0.755 119.433 120.200 -0.021 0.000 2.250 203 E HA -0.034 4.316 4.350 0.000 0.000 0.192 203 E C 0.997 177.577 176.600 -0.034 0.000 0.986 203 E CA 0.679 57.060 56.400 -0.031 0.000 0.849 203 E CB 0.326 30.026 29.700 -0.001 0.000 0.797 203 E HN 0.282 nan 8.360 nan 0.000 0.482 204 G N 1.284 110.070 108.800 -0.023 0.000 2.143 204 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 204 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 204 G C 0.320 175.200 174.900 -0.034 0.000 0.991 204 G CA 0.633 45.723 45.100 -0.018 0.000 0.689 204 G HN 0.511 nan 8.290 nan 0.000 0.522 205 S N -1.284 114.374 115.700 -0.069 0.000 2.666 205 S HA 0.731 5.201 4.470 0.000 0.000 0.279 205 S C 0.679 175.228 174.600 -0.086 0.000 1.149 205 S CA 0.155 58.261 58.200 -0.157 0.000 1.020 205 S CB 0.639 63.647 63.200 -0.321 0.000 1.127 205 S HN 1.213 nan 8.310 nan 0.000 0.537 206 F N 0.048 119.931 119.950 -0.112 0.000 3.090 206 F HA -0.176 4.351 4.527 0.000 0.000 0.282 206 F C 1.183 176.964 175.800 -0.031 0.000 0.923 206 F CA 0.536 58.471 58.000 -0.108 0.000 0.977 206 F CB -2.585 36.215 39.000 -0.333 0.000 0.954 206 F HN 0.787 nan 8.300 nan 0.000 0.695 207 N N 0.366 119.123 118.700 0.096 0.000 2.348 207 N HA -0.190 4.550 4.740 0.000 0.000 0.185 207 N C 1.604 177.186 175.510 0.120 0.000 1.019 207 N CA 1.783 54.886 53.050 0.088 0.000 0.880 207 N CB -0.092 38.419 38.487 0.041 0.000 0.965 207 N HN 0.528 nan 8.380 nan 0.000 0.437 208 N N -0.381 118.408 118.700 0.149 0.000 2.048 208 N HA -0.070 4.670 4.740 0.000 0.000 0.193 208 N C -0.447 175.164 175.510 0.169 0.000 1.061 208 N CA 0.779 53.917 53.050 0.146 0.000 0.849 208 N CB -0.421 38.159 38.487 0.154 0.000 1.044 208 N HN -0.046 nan 8.380 nan 0.000 0.429 209 V N 1.960 122.007 119.914 0.222 0.000 2.814 209 V HA -0.160 3.960 4.120 0.000 0.000 0.298 209 V C 0.659 176.893 176.094 0.234 0.000 1.195 209 V CA 0.629 63.062 62.300 0.222 0.000 1.323 209 V CB -0.564 31.414 31.823 0.257 0.000 0.842 209 V HN 0.216 nan 8.190 nan 0.000 0.494 210 I N 4.103 124.799 120.570 0.210 0.000 2.365 210 I HA 0.577 4.747 4.170 0.000 0.000 0.291 210 I C 0.886 177.166 176.117 0.272 0.000 1.004 210 I CA 0.326 61.745 61.300 0.199 0.000 1.311 210 I CB 1.499 39.575 38.000 0.125 0.000 1.401 210 I HN 0.778 nan 8.210 nan 0.000 0.491 211 G N 0.000 108.950 108.800 0.250 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.206 45.100 0.178 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925