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 3jsk_1_G DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXXKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.893 174.900 -0.012 0.000 0.946 35 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 36 L N 0.624 121.839 121.223 -0.013 0.000 2.475 36 L HA 0.456 4.796 4.340 0.000 0.000 0.250 36 L C 1.496 178.359 176.870 -0.012 0.000 1.224 36 L CA -0.452 54.380 54.840 -0.013 0.000 0.821 36 L CB 0.673 42.722 42.059 -0.016 0.000 1.141 36 L HN 0.733 nan 8.230 nan 0.000 0.494 37 S N -0.758 114.935 115.700 -0.011 0.000 2.601 37 S HA 0.193 4.663 4.470 0.000 0.000 0.271 37 S C 0.626 175.220 174.600 -0.010 0.000 1.305 37 S CA -0.765 57.430 58.200 -0.009 0.000 1.022 37 S CB 1.362 64.558 63.200 -0.007 0.000 0.940 37 S HN 0.547 nan 8.310 nan 0.000 0.525 38 K N 1.514 121.909 120.400 -0.008 0.000 2.063 38 K HA -0.054 4.266 4.320 0.000 0.000 0.208 38 K C -0.956 175.639 176.600 -0.009 0.000 1.048 38 K CA 1.641 57.922 56.287 -0.009 0.000 0.928 38 K CB -1.362 31.134 32.500 -0.006 0.000 0.713 38 K HN 0.495 nan 8.250 nan 0.000 0.442 39 P HA -0.207 nan 4.420 nan 0.000 0.214 39 P C 1.307 178.600 177.300 -0.011 0.000 1.163 39 P CA 0.985 64.081 63.100 -0.006 0.000 0.889 39 P CB 0.087 31.787 31.700 -0.001 0.000 0.790 40 L N -1.111 120.103 121.223 -0.014 0.000 2.056 40 L HA -0.100 4.240 4.340 0.000 0.000 0.207 40 L C 2.159 179.011 176.870 -0.030 0.000 1.078 40 L CA 1.681 56.507 54.840 -0.023 0.000 0.749 40 L CB -1.379 40.667 42.059 -0.021 0.000 0.901 40 L HN -0.115 nan 8.230 nan 0.000 0.433 41 L N -0.860 120.349 121.223 -0.023 0.000 2.191 41 L HA -0.187 4.153 4.340 0.000 0.000 0.212 41 L C 2.312 179.167 176.870 -0.024 0.000 1.103 41 L CA 1.165 55.990 54.840 -0.024 0.000 0.769 41 L CB -0.418 41.630 42.059 -0.018 0.000 0.908 41 L HN 0.353 nan 8.230 nan 0.000 0.438 42 E N -0.509 119.679 120.200 -0.020 0.000 2.299 42 E HA -0.158 4.192 4.350 0.000 0.000 0.193 42 E C 1.911 178.498 176.600 -0.020 0.000 0.998 42 E CA 0.420 56.810 56.400 -0.016 0.000 0.851 42 E CB 0.180 29.875 29.700 -0.009 0.000 0.795 42 E HN 0.265 nan 8.360 nan 0.000 0.492 43 L N 0.195 121.400 121.223 -0.031 0.000 2.168 43 L HA 0.022 4.362 4.340 0.000 0.000 0.203 43 L C 1.977 178.795 176.870 -0.086 0.000 1.078 43 L CA 1.270 56.082 54.840 -0.045 0.000 0.780 43 L CB -0.148 41.880 42.059 -0.052 0.000 0.939 43 L HN 0.082 nan 8.230 nan 0.000 0.451 44 M N 0.054 119.603 119.600 -0.086 0.000 2.113 44 M HA -0.240 4.240 4.480 0.000 0.000 0.255 44 M C -0.197 176.049 176.300 -0.089 0.000 1.073 44 M CA 2.636 57.877 55.300 -0.099 0.000 1.091 44 M CB -1.678 30.881 32.600 -0.069 0.000 1.309 44 M HN 0.182 nan 8.290 nan 0.000 0.407 45 P HA -0.112 nan 4.420 nan 0.000 0.218 45 P C 1.157 178.433 177.300 -0.039 0.000 1.148 45 P CA 1.339 64.415 63.100 -0.041 0.000 0.822 45 P CB -0.227 31.458 31.700 -0.025 0.000 0.784 46 T N -0.368 114.161 114.554 -0.042 0.000 2.867 46 T HA -0.021 4.329 4.350 0.000 0.000 0.268 46 T C 0.792 175.466 174.700 -0.043 0.000 1.057 46 T CA 0.412 62.507 62.100 -0.008 0.000 1.136 46 T CB -0.734 68.159 68.868 0.041 0.000 0.874 46 T HN 0.051 nan 8.240 nan 0.000 0.466 47 L N 1.767 122.879 121.223 -0.185 0.000 2.615 47 L HA 0.297 4.637 4.340 0.000 0.000 0.271 47 L C 1.490 178.294 176.870 -0.110 0.000 1.183 47 L CA 0.406 55.074 54.840 -0.286 0.000 0.933 47 L CB -0.200 41.658 42.059 -0.335 0.000 1.199 47 L HN 0.467 nan 8.230 nan 0.000 0.487 48 G N 1.634 110.412 108.800 -0.037 0.000 2.163 48 G HA2 -0.212 3.748 3.960 0.000 0.000 0.213 48 G HA3 -0.212 3.748 3.960 0.000 0.000 0.213 48 G C 0.141 175.061 174.900 0.035 0.000 0.991 48 G CA -0.013 45.092 45.100 0.007 0.000 0.653 48 G HN 0.780 nan 8.290 nan 0.000 0.518 49 T N -2.966 111.626 114.554 0.063 0.000 2.916 49 T HA 0.603 4.953 4.350 0.000 0.000 0.292 49 T C 0.619 175.367 174.700 0.080 0.000 1.055 49 T CA 0.213 62.348 62.100 0.058 0.000 1.009 49 T CB 2.056 70.949 68.868 0.042 0.000 1.118 49 T HN -0.167 nan 8.240 nan 0.000 0.497 50 D N 1.067 121.497 120.400 0.049 0.000 2.265 50 D HA -0.068 4.572 4.640 0.000 0.000 0.208 50 D C 2.166 178.480 176.300 0.025 0.000 0.977 50 D CA 1.377 55.398 54.000 0.034 0.000 0.871 50 D CB -0.398 40.413 40.800 0.017 0.000 0.925 50 D HN 0.779 nan 8.370 nan 0.000 0.485 51 A N 0.413 123.257 122.820 0.039 0.000 2.070 51 A HA -0.116 4.204 4.320 0.000 0.000 0.220 51 A C 0.929 178.534 177.584 0.035 0.000 1.159 51 A CA 0.267 52.322 52.037 0.029 0.000 0.656 51 A CB -0.454 18.569 19.000 0.038 0.000 0.800 51 A HN 0.182 nan 8.150 nan 0.000 0.453 52 F N 0.128 120.044 119.950 -0.057 0.000 2.396 52 F HA 0.549 5.076 4.527 0.000 0.000 0.343 52 F C 0.139 175.884 175.800 -0.092 0.000 1.104 52 F CA 0.309 58.252 58.000 -0.096 0.000 1.161 52 F CB 1.320 40.250 39.000 -0.117 0.000 1.146 52 F HN -0.091 nan 8.300 nan 0.000 0.522 53 T N 6.498 120.117 114.554 -1.557 0.000 3.393 53 T HA 0.325 4.675 4.350 0.000 0.000 0.359 53 T C -1.134 172.984 174.700 -0.970 0.000 1.380 53 T CA -0.541 60.931 62.100 -1.046 0.000 1.132 53 T CB 0.012 68.636 68.868 -0.407 0.000 1.284 53 T HN 0.373 nan 8.240 nan 0.000 0.477 54 F N 2.755 122.353 119.950 -0.587 0.000 2.506 54 F HA 0.390 4.917 4.527 0.000 0.000 0.351 54 F C 1.689 177.393 175.800 -0.160 0.000 1.136 54 F CA 0.209 58.058 58.000 -0.252 0.000 1.298 54 F CB 0.818 39.772 39.000 -0.076 0.000 1.145 54 F HN 0.453 nan 8.300 nan 0.000 0.593 55 S N 2.987 118.751 115.700 0.106 0.000 2.566 55 S HA 0.094 4.564 4.470 0.000 0.000 0.280 55 S C -2.055 172.577 174.600 0.054 0.000 1.343 55 S CA -1.005 57.224 58.200 0.048 0.000 1.036 55 S CB -0.004 63.228 63.200 0.054 0.000 0.866 55 S HN 0.308 nan 8.310 nan 0.000 0.526 56 P HA 0.346 nan 4.420 nan 0.000 0.267 56 P C -0.737 176.572 177.300 0.015 0.000 1.201 56 P CA -0.049 63.059 63.100 0.013 0.000 0.775 56 P CB 0.341 32.043 31.700 0.003 0.000 0.854 57 I N 0.604 121.177 120.570 0.005 0.000 2.882 57 I HA 0.513 4.683 4.170 0.000 0.000 0.298 57 I C -1.498 174.615 176.117 -0.008 0.000 1.462 57 I CA -0.854 60.444 61.300 -0.002 0.000 1.000 57 I CB 2.293 40.287 38.000 -0.012 0.000 1.340 57 I HN 0.167 nan 8.210 nan 0.000 0.462 58 R N 3.506 124.001 120.500 -0.008 0.000 2.532 58 R HA 0.554 4.894 4.340 0.000 0.000 0.297 58 R C 0.315 176.607 176.300 -0.012 0.000 0.984 58 R CA -0.229 55.866 56.100 -0.009 0.000 0.884 58 R CB 1.433 31.729 30.300 -0.006 0.000 1.182 58 R HN 0.657 nan 8.270 nan 0.000 0.442 59 E N 1.020 121.211 120.200 -0.016 0.000 2.136 59 E HA -0.297 4.053 4.350 0.000 0.000 0.202 59 E C 1.246 177.838 176.600 -0.013 0.000 1.019 59 E CA 2.629 59.018 56.400 -0.018 0.000 0.819 59 E CB -0.011 29.677 29.700 -0.020 0.000 0.739 59 E HN 0.786 nan 8.360 nan 0.000 0.458 60 S N -0.697 114.997 115.700 -0.009 0.000 2.442 60 S HA -0.138 4.332 4.470 0.000 0.000 0.236 60 S C 1.934 176.533 174.600 -0.001 0.000 1.007 60 S CA 1.424 59.621 58.200 -0.006 0.000 0.965 60 S CB -0.399 62.797 63.200 -0.006 0.000 0.773 60 S HN 0.168 nan 8.310 nan 0.000 0.504 61 T N 1.921 116.475 114.554 -0.000 0.000 2.942 61 T HA 0.081 4.431 4.350 0.000 0.000 0.265 61 T C 1.823 176.527 174.700 0.008 0.000 1.062 61 T CA 1.116 63.219 62.100 0.005 0.000 1.139 61 T CB -0.305 68.565 68.868 0.004 0.000 0.883 61 T HN 0.326 nan 8.240 nan 0.000 0.468 62 V N 1.111 121.026 119.914 0.001 0.000 2.453 62 V HA -0.102 4.018 4.120 0.000 0.000 0.247 62 V C 2.660 178.759 176.094 0.009 0.000 1.048 62 V CA 1.626 63.927 62.300 0.001 0.000 1.049 62 V CB -0.680 31.134 31.823 -0.015 0.000 0.672 62 V HN 0.464 nan 8.190 nan 0.000 0.457 63 S N 0.066 115.770 115.700 0.006 0.000 2.348 63 S HA -0.234 4.236 4.470 0.000 0.000 0.221 63 S C 2.221 176.841 174.600 0.034 0.000 1.033 63 S CA 1.812 60.020 58.200 0.014 0.000 1.010 63 S CB -0.210 62.992 63.200 0.004 0.000 0.891 63 S HN 0.536 nan 8.310 nan 0.000 0.442 64 R N 0.716 121.233 120.500 0.027 0.000 2.091 64 R HA -0.005 4.335 4.340 0.000 0.000 0.238 64 R C 2.632 178.967 176.300 0.059 0.000 1.136 64 R CA 1.319 57.442 56.100 0.038 0.000 0.959 64 R CB -0.646 29.668 30.300 0.023 0.000 0.856 64 R HN 0.512 nan 8.270 nan 0.000 0.437 65 A N 0.715 123.564 122.820 0.048 0.000 1.940 65 A HA -0.216 4.104 4.320 0.000 0.000 0.219 65 A C 2.090 179.722 177.584 0.081 0.000 1.176 65 A CA 1.674 53.744 52.037 0.055 0.000 0.631 65 A CB -0.375 18.648 19.000 0.038 0.000 0.814 65 A HN 0.224 nan 8.150 nan 0.000 0.446 66 M N -0.857 118.795 119.600 0.087 0.000 2.191 66 M HA -0.062 4.418 4.480 0.000 0.000 0.262 66 M C 2.504 178.932 176.300 0.214 0.000 1.083 66 M CA 1.719 57.092 55.300 0.121 0.000 1.154 66 M CB -0.851 31.794 32.600 0.075 0.000 1.344 66 M HN 0.597 nan 8.290 nan 0.000 0.431 67 T N -0.513 114.170 114.554 0.216 0.000 2.635 67 T HA -0.224 4.126 4.350 0.000 0.000 0.267 67 T C 1.908 176.856 174.700 0.413 0.000 1.040 67 T CA 1.626 63.944 62.100 0.363 0.000 1.156 67 T CB -0.642 68.334 68.868 0.180 0.000 0.863 67 T HN 0.311 nan 8.240 nan 0.000 0.430 68 R N 0.935 121.570 120.500 0.224 0.000 2.103 68 R HA -0.090 4.250 4.340 0.000 0.000 0.242 68 R C 2.929 179.364 176.300 0.225 0.000 1.142 68 R CA 1.605 57.818 56.100 0.188 0.000 0.960 68 R CB -0.141 30.224 30.300 0.109 0.000 0.858 68 R HN 0.474 nan 8.270 nan 0.000 0.439 69 R N -1.485 119.142 120.500 0.212 0.000 2.062 69 R HA -0.134 4.206 4.340 0.000 0.000 0.226 69 R C 2.191 178.613 176.300 0.204 0.000 1.125 69 R CA 1.413 57.618 56.100 0.176 0.000 0.966 69 R CB -0.465 29.917 30.300 0.137 0.000 0.861 69 R HN 0.274 nan 8.270 nan 0.000 0.433 70 Y N 0.469 120.865 120.300 0.160 0.000 2.165 70 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 70 Y C 1.666 177.582 175.900 0.026 0.000 1.155 70 Y CA 1.554 59.714 58.100 0.100 0.000 1.164 70 Y CB -0.195 38.327 38.460 0.104 0.000 0.978 70 Y HN -0.075 nan 8.280 nan 0.000 0.513 71 F N -1.038 119.043 119.950 0.217 0.000 2.558 71 F HA -0.001 4.526 4.527 0.000 0.000 0.298 71 F C 2.354 178.201 175.800 0.078 0.000 1.119 71 F CA 0.651 58.735 58.000 0.140 0.000 1.451 71 F CB -0.509 38.585 39.000 0.157 0.000 1.091 71 F HN 0.102 nan 8.300 nan 0.000 0.563 72 A N -0.078 122.852 122.820 0.183 0.000 1.929 72 A HA -0.136 4.184 4.320 0.000 0.000 0.216 72 A C 1.987 179.618 177.584 0.077 0.000 1.176 72 A CA 1.739 53.846 52.037 0.116 0.000 0.628 72 A CB -0.550 18.509 19.000 0.098 0.000 0.816 72 A HN 0.203 nan 8.150 nan 0.000 0.444 73 D N -0.144 120.285 120.400 0.050 0.000 2.097 73 D HA -0.109 4.531 4.640 0.000 0.000 0.197 73 D C 1.799 178.244 176.300 0.241 0.000 0.984 73 D CA 0.884 54.963 54.000 0.133 0.000 0.826 73 D CB -0.381 40.364 40.800 -0.092 0.000 0.973 73 D HN 0.238 nan 8.370 nan 0.000 0.460 74 L N 1.423 122.663 121.223 0.029 0.000 2.081 74 L HA -0.179 4.161 4.340 0.000 0.000 0.212 74 L C 1.916 178.792 176.870 0.011 0.000 1.080 74 L CA 1.633 56.436 54.840 -0.061 0.000 0.754 74 L CB -0.727 41.172 42.059 -0.267 0.000 0.893 74 L HN -0.053 nan 8.230 nan 0.000 0.433 75 D N -1.046 119.382 120.400 0.047 0.000 2.084 75 D HA -0.101 4.539 4.640 0.000 0.000 0.196 75 D C 2.111 178.420 176.300 0.014 0.000 0.985 75 D CA 1.340 55.366 54.000 0.043 0.000 0.826 75 D CB 0.169 41.008 40.800 0.065 0.000 0.978 75 D HN 0.272 nan 8.370 nan 0.000 0.456 76 A N -0.302 122.516 122.820 -0.003 0.000 1.969 76 A HA -0.148 4.172 4.320 0.000 0.000 0.218 76 A C 1.912 179.372 177.584 -0.206 0.000 1.169 76 A CA 1.170 53.138 52.037 -0.115 0.000 0.635 76 A CB -0.662 18.229 19.000 -0.182 0.000 0.810 76 A HN 0.392 nan 8.150 nan 0.000 0.445 77 H N -1.109 117.993 119.070 0.053 0.000 2.553 77 H HA 0.295 4.851 4.556 0.000 0.000 0.265 77 H C 2.269 177.596 175.328 -0.002 0.000 0.964 77 H CA 0.638 56.728 56.048 0.071 0.000 1.156 77 H CB -0.001 29.902 29.762 0.236 0.000 1.411 77 H HN 0.544 nan 8.280 nan 0.000 0.558 78 A N 1.026 123.870 122.820 0.040 0.000 1.978 78 A HA -0.161 4.159 4.320 0.000 0.000 0.220 78 A C 0.960 178.542 177.584 -0.004 0.000 1.170 78 A CA 1.275 53.302 52.037 -0.016 0.000 0.636 78 A CB -0.001 18.984 19.000 -0.024 0.000 0.810 78 A HN 0.216 nan 8.150 nan 0.000 0.448 79 E N -0.917 119.285 120.200 0.004 0.000 2.235 79 E HA 0.510 4.860 4.350 0.000 0.000 0.252 79 E C -0.426 176.183 176.600 0.016 0.000 0.886 79 E CA -0.113 56.292 56.400 0.007 0.000 0.767 79 E CB 1.140 30.838 29.700 -0.003 0.000 1.205 79 E HN 0.193 nan 8.360 nan 0.000 0.421 80 T N 1.697 116.284 114.554 0.054 0.000 2.858 80 T HA 0.331 4.681 4.350 0.000 0.000 0.285 80 T C 0.011 174.785 174.700 0.123 0.000 1.052 80 T CA -0.466 61.684 62.100 0.084 0.000 1.009 80 T CB 1.007 69.975 68.868 0.168 0.000 1.241 80 T HN 0.315 nan 8.240 nan 0.000 0.542 81 D N 0.075 120.567 120.400 0.152 0.000 2.269 81 D HA 0.303 4.943 4.640 0.000 0.000 0.220 81 D C 0.291 176.769 176.300 0.296 0.000 0.962 81 D CA 0.900 55.066 54.000 0.278 0.000 0.884 81 D CB 0.505 41.393 40.800 0.147 0.000 1.023 81 D HN 0.460 nan 8.370 nan 0.000 0.484 82 I N 0.994 121.656 120.570 0.152 0.000 2.569 82 I HA 0.222 4.392 4.170 0.000 0.000 0.290 82 I C -0.951 175.228 176.117 0.104 0.000 1.088 82 I CA -0.808 60.568 61.300 0.127 0.000 1.047 82 I CB 3.222 41.256 38.000 0.057 0.000 1.237 82 I HN -0.378 nan 8.210 nan 0.000 0.421 83 V N 6.692 126.662 119.914 0.094 0.000 2.459 83 V HA 0.499 4.619 4.120 0.000 0.000 0.295 83 V C -0.123 176.009 176.094 0.065 0.000 1.029 83 V CA -0.432 61.914 62.300 0.077 0.000 0.874 83 V CB 2.153 34.013 31.823 0.061 0.000 0.985 83 V HN 0.458 nan 8.190 nan 0.000 0.438 84 I N 4.995 125.599 120.570 0.058 0.000 2.410 84 I HA 0.391 4.561 4.170 0.000 0.000 0.286 84 I C -0.603 175.542 176.117 0.046 0.000 1.009 84 I CA -0.727 60.605 61.300 0.053 0.000 1.111 84 I CB 2.028 40.059 38.000 0.052 0.000 1.262 84 I HN 0.272 nan 8.210 nan 0.000 0.443 85 V N 5.347 125.287 119.914 0.042 0.000 2.383 85 V HA 0.679 4.799 4.120 0.000 0.000 0.275 85 V C 0.572 176.687 176.094 0.034 0.000 1.036 85 V CA -0.375 61.941 62.300 0.027 0.000 0.889 85 V CB 0.791 32.626 31.823 0.020 0.000 0.985 85 V HN 1.053 nan 8.190 nan 0.000 0.459 86 G N 4.234 113.053 108.800 0.031 0.000 3.269 86 G HA2 0.175 4.135 3.960 0.000 0.000 0.668 86 G HA3 0.175 4.135 3.960 0.000 0.000 0.668 86 G C 0.019 174.946 174.900 0.044 0.000 1.100 86 G CA -0.323 44.799 45.100 0.037 0.000 0.940 86 G HN 1.576 nan 8.290 nan 0.000 0.438 87 A N 2.037 124.887 122.820 0.050 0.000 3.117 87 A HA 0.697 5.017 4.320 0.000 0.000 0.255 87 A C 1.473 179.078 177.584 0.035 0.000 1.583 87 A CA 1.159 53.225 52.037 0.049 0.000 1.234 87 A CB -0.344 18.691 19.000 0.058 0.000 1.076 87 A HN 2.024 nan 8.150 nan 0.000 0.653 88 G N -0.604 108.217 108.800 0.034 0.000 2.537 88 G HA2 0.372 4.332 3.960 0.000 0.000 0.297 88 G HA3 0.372 4.332 3.960 0.000 0.000 0.297 88 G C 1.259 176.188 174.900 0.048 0.000 1.310 88 G CA 0.348 45.462 45.100 0.023 0.000 1.027 88 G HN 0.710 nan 8.290 nan 0.000 0.505 89 S N -1.442 114.307 115.700 0.081 0.000 2.374 89 S HA -0.277 4.193 4.470 0.000 0.000 0.227 89 S C 2.346 177.031 174.600 0.141 0.000 1.037 89 S CA 1.723 60.029 58.200 0.177 0.000 1.024 89 S CB -1.081 62.252 63.200 0.221 0.000 0.861 89 S HN 0.630 nan 8.310 nan 0.000 0.456 90 C N 2.170 121.517 119.300 0.078 0.000 2.462 90 C HA 0.186 4.646 4.460 0.000 0.000 0.278 90 C C 3.067 178.086 174.990 0.049 0.000 1.253 90 C CA 0.761 59.801 59.018 0.037 0.000 1.713 90 C CB -1.793 25.958 27.740 0.019 0.000 2.049 90 C HN 0.687 nan 8.230 nan 0.000 0.477 91 G N 0.399 109.233 108.800 0.056 0.000 2.421 91 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 91 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 91 G C 1.631 176.579 174.900 0.080 0.000 1.171 91 G CA 1.020 46.156 45.100 0.060 0.000 0.775 91 G HN 0.583 nan 8.290 nan 0.000 0.543 92 L N 0.791 122.065 121.223 0.085 0.000 2.079 92 L HA -0.129 4.211 4.340 0.000 0.000 0.210 92 L C 3.222 180.196 176.870 0.174 0.000 1.081 92 L CA 1.267 56.166 54.840 0.099 0.000 0.752 92 L CB -0.335 41.757 42.059 0.055 0.000 0.896 92 L HN 0.205 nan 8.230 nan 0.000 0.433 93 S N -0.154 115.664 115.700 0.196 0.000 2.345 93 S HA -0.158 4.312 4.470 0.000 0.000 0.220 93 S C 2.231 176.981 174.600 0.250 0.000 1.031 93 S CA 1.147 59.514 58.200 0.277 0.000 0.996 93 S CB -0.371 62.814 63.200 -0.026 0.000 0.882 93 S HN 0.502 nan 8.310 nan 0.000 0.445 94 A N 1.774 124.669 122.820 0.125 0.000 1.917 94 A HA -0.062 4.258 4.320 0.000 0.000 0.219 94 A C 2.351 180.009 177.584 0.123 0.000 1.182 94 A CA 1.993 54.094 52.037 0.107 0.000 0.633 94 A CB -1.190 17.850 19.000 0.067 0.000 0.819 94 A HN 0.536 nan 8.150 nan 0.000 0.448 95 A N -1.538 121.358 122.820 0.126 0.000 1.902 95 A HA -0.111 4.209 4.320 0.000 0.000 0.217 95 A C 2.147 179.802 177.584 0.118 0.000 1.181 95 A CA 1.722 53.818 52.037 0.099 0.000 0.623 95 A CB -0.867 18.187 19.000 0.090 0.000 0.818 95 A HN 0.791 nan 8.150 nan 0.000 0.443 96 Y N 0.690 121.043 120.300 0.089 0.000 2.097 96 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 96 Y C 2.325 178.280 175.900 0.092 0.000 1.152 96 Y CA 2.194 60.347 58.100 0.088 0.000 1.136 96 Y CB -0.437 38.106 38.460 0.139 0.000 0.975 96 Y HN 0.058 nan 8.280 nan 0.000 0.498 97 V N -0.049 119.940 119.914 0.125 0.000 2.427 97 V HA -0.249 3.871 4.120 0.000 0.000 0.248 97 V C 2.320 178.380 176.094 -0.057 0.000 1.051 97 V CA 1.610 63.922 62.300 0.021 0.000 1.048 97 V CB -0.831 31.116 31.823 0.208 0.000 0.666 97 V HN 0.439 nan 8.190 nan 0.000 0.456 98 L N 1.141 122.353 121.223 -0.017 0.000 2.056 98 L HA -0.117 4.223 4.340 0.000 0.000 0.207 98 L C 2.678 179.493 176.870 -0.092 0.000 1.078 98 L CA 2.491 57.305 54.840 -0.043 0.000 0.749 98 L CB -0.793 41.254 42.059 -0.021 0.000 0.901 98 L HN 0.530 nan 8.230 nan 0.000 0.433 99 S N -3.334 112.301 115.700 -0.108 0.000 2.428 99 S HA -0.106 4.364 4.470 0.000 0.000 0.230 99 S C 1.752 176.259 174.600 -0.155 0.000 1.014 99 S CA 1.221 59.350 58.200 -0.117 0.000 0.957 99 S CB -0.741 62.404 63.200 -0.092 0.000 0.784 99 S HN 0.460 nan 8.310 nan 0.000 0.499 100 T N 2.205 116.616 114.554 -0.238 0.000 2.978 100 T HA 0.303 4.653 4.350 0.000 0.000 0.262 100 T C 1.586 176.198 174.700 -0.147 0.000 1.063 100 T CA 0.659 62.611 62.100 -0.246 0.000 1.140 100 T CB -0.248 68.351 68.868 -0.448 0.000 0.886 100 T HN 0.277 nan 8.240 nan 0.000 0.470 101 L N -0.000 121.151 121.223 -0.119 0.000 2.270 101 L HA 0.166 4.506 4.340 0.000 0.000 0.210 101 L C 0.976 177.803 176.870 -0.071 0.000 1.104 101 L CA 0.707 55.506 54.840 -0.068 0.000 0.804 101 L CB 0.195 42.233 42.059 -0.034 0.000 0.937 101 L HN -0.062 nan 8.230 nan 0.000 0.450 102 R N -0.547 119.897 120.500 -0.094 0.000 2.629 102 R HA 0.234 4.574 4.340 0.000 0.000 0.277 102 R C -2.084 174.153 176.300 -0.105 0.000 1.637 102 R CA -1.646 54.390 56.100 -0.108 0.000 1.663 102 R CB 0.350 30.556 30.300 -0.156 0.000 1.228 102 R HN -0.056 nan 8.270 nan 0.000 0.632 103 P HA -0.138 nan 4.420 nan 0.000 0.228 103 P C 0.803 178.065 177.300 -0.063 0.000 1.151 103 P CA 1.060 64.118 63.100 -0.070 0.000 0.770 103 P CB 0.301 31.967 31.700 -0.057 0.000 0.786 104 D N -1.123 119.234 120.400 -0.071 0.000 2.277 104 D HA -0.062 4.578 4.640 0.000 0.000 0.208 104 D C 0.609 176.861 176.300 -0.081 0.000 0.962 104 D CA 0.479 54.442 54.000 -0.063 0.000 0.865 104 D CB -0.296 40.472 40.800 -0.055 0.000 0.939 104 D HN 0.198 nan 8.370 nan 0.000 0.510 105 L N 1.000 122.146 121.223 -0.128 0.000 2.334 105 L HA 0.336 4.676 4.340 0.000 0.000 0.277 105 L C 0.700 177.517 176.870 -0.089 0.000 1.075 105 L CA -0.905 53.838 54.840 -0.162 0.000 0.804 105 L CB 1.651 43.504 42.059 -0.344 0.000 1.174 105 L HN -0.150 nan 8.230 nan 0.000 0.438 106 R N 3.634 124.107 120.500 -0.045 0.000 2.267 106 R HA 0.426 4.766 4.340 0.000 0.000 0.319 106 R C -0.912 175.425 176.300 0.063 0.000 1.067 106 R CA -0.260 55.848 56.100 0.014 0.000 0.936 106 R CB 0.371 30.662 30.300 -0.015 0.000 1.006 106 R HN 0.556 nan 8.270 nan 0.000 0.452 107 I N 4.604 125.227 120.570 0.087 0.000 2.328 107 I HA 0.192 4.362 4.170 0.000 0.000 0.287 107 I C -0.346 175.831 176.117 0.100 0.000 1.012 107 I CA -0.616 60.728 61.300 0.074 0.000 1.195 107 I CB 1.987 40.000 38.000 0.021 0.000 1.350 107 I HN 0.578 nan 8.210 nan 0.000 0.464 108 T N 7.326 121.951 114.554 0.118 0.000 2.753 108 T HA 0.523 4.873 4.350 0.000 0.000 0.297 108 T C 0.063 174.802 174.700 0.066 0.000 0.981 108 T CA -0.262 61.884 62.100 0.077 0.000 0.956 108 T CB 0.661 69.646 68.868 0.196 0.000 0.936 108 T HN 0.290 nan 8.240 nan 0.000 0.463 109 I N 3.582 124.172 120.570 0.032 0.000 2.312 109 I HA 0.336 4.506 4.170 0.000 0.000 0.290 109 I C -0.289 175.889 176.117 0.101 0.000 1.008 109 I CA -0.894 60.437 61.300 0.050 0.000 1.226 109 I CB 1.350 39.363 38.000 0.022 0.000 1.371 109 I HN 0.255 nan 8.210 nan 0.000 0.468 110 V N 5.735 125.699 119.914 0.083 0.000 2.328 110 V HA 0.306 4.426 4.120 0.000 0.000 0.278 110 V C -0.145 175.982 176.094 0.055 0.000 1.021 110 V CA -0.483 61.864 62.300 0.079 0.000 0.838 110 V CB 1.349 33.172 31.823 0.001 0.000 0.999 110 V HN 0.675 nan 8.190 nan 0.000 0.447 111 E N 4.290 124.540 120.200 0.084 0.000 2.199 111 E HA 0.702 5.052 4.350 0.000 0.000 0.265 111 E C 0.593 177.239 176.600 0.077 0.000 0.882 111 E CA -0.001 56.443 56.400 0.073 0.000 0.759 111 E CB 1.918 31.671 29.700 0.087 0.000 1.148 111 E HN 0.553 nan 8.360 nan 0.000 0.412 112 A N 3.973 126.822 122.820 0.049 0.000 1.858 112 A HA 0.127 4.447 4.320 0.000 0.000 0.216 112 A C 1.351 178.978 177.584 0.072 0.000 1.190 112 A CA 1.322 53.387 52.037 0.047 0.000 0.617 112 A CB -1.207 17.803 19.000 0.017 0.000 0.827 112 A HN 0.652 nan 8.150 nan 0.000 0.443 113 G N -1.608 107.238 108.800 0.076 0.000 2.594 113 G HA2 0.344 4.304 3.960 0.000 0.000 0.243 113 G HA3 0.344 4.304 3.960 0.000 0.000 0.243 113 G C 0.870 175.823 174.900 0.090 0.000 1.229 113 G CA 0.105 45.254 45.100 0.082 0.000 0.843 113 G HN 0.202 nan 8.290 nan 0.000 0.578 114 V N 1.553 121.509 119.914 0.069 0.000 2.343 114 V HA -0.003 4.117 4.120 0.000 0.000 0.247 114 V C 1.991 178.129 176.094 0.073 0.000 1.051 114 V CA 2.064 64.399 62.300 0.057 0.000 1.036 114 V CB -0.879 30.956 31.823 0.020 0.000 0.654 114 V HN 0.858 nan 8.190 nan 0.000 0.451 115 A N 1.431 124.302 122.820 0.085 0.000 2.301 115 A HA 0.671 4.991 4.320 0.000 0.000 0.312 115 A C -2.060 175.664 177.584 0.234 0.000 1.182 115 A CA -1.285 50.831 52.037 0.132 0.000 0.826 115 A CB 0.481 19.519 19.000 0.063 0.000 1.134 115 A HN 0.290 nan 8.150 nan 0.000 0.501 116 P HA 0.579 nan 4.420 nan 0.000 0.306 116 P C 0.670 178.173 177.300 0.339 0.000 1.309 116 P CA 0.732 63.978 63.100 0.243 0.000 0.759 116 P CB 1.120 32.917 31.700 0.162 0.000 1.314 117 G N -2.671 106.170 108.800 0.069 0.000 2.238 117 G HA2 -0.015 3.945 3.960 0.000 0.000 0.217 117 G HA3 -0.015 3.945 3.960 0.000 0.000 0.217 117 G C 0.730 175.487 174.900 -0.238 0.000 0.996 117 G CA 0.300 45.220 45.100 -0.300 0.000 0.632 117 G HN 0.927 nan 8.290 nan 0.000 0.503 118 G N -0.071 108.736 108.800 0.012 0.000 2.622 118 G HA2 0.155 4.115 3.960 0.000 0.000 0.307 118 G HA3 0.155 4.115 3.960 0.000 0.000 0.307 118 G C 1.334 176.278 174.900 0.074 0.000 1.226 118 G CA 1.775 46.904 45.100 0.047 0.000 0.997 118 G HN 1.995 nan 8.290 nan 0.000 0.551 119 G N -0.160 108.685 108.800 0.075 0.000 3.814 119 G HA2 0.636 4.596 3.960 0.000 0.000 0.293 119 G HA3 0.636 4.596 3.960 0.000 0.000 0.293 119 G C 0.582 175.611 174.900 0.214 0.000 1.243 119 G CA 1.199 46.385 45.100 0.143 0.000 1.053 119 G HN 1.731 nan 8.290 nan 0.000 0.562 120 A N -0.561 122.258 122.820 -0.000 0.000 2.630 120 A HA 0.431 4.751 4.320 0.000 0.000 0.290 120 A C 0.908 178.329 177.584 -0.271 0.000 1.267 120 A CA -0.614 51.333 52.037 -0.150 0.000 0.950 120 A CB -0.296 18.569 19.000 -0.225 0.000 1.144 120 A HN 0.539 nan 8.150 nan 0.000 0.527 121 W N -0.566 120.800 121.300 0.110 0.000 3.114 121 W HA 0.470 5.130 4.660 -0.000 0.000 0.279 121 W C 0.236 176.850 176.519 0.159 0.000 1.277 121 W CA -0.160 57.267 57.345 0.137 0.000 1.630 121 W CB 0.369 29.901 29.460 0.120 0.000 1.087 121 W HN 0.123 nan 8.180 nan 0.000 0.637 122 L N -1.787 119.604 121.223 0.281 0.000 2.322 122 L HA 0.739 5.079 4.340 0.000 0.000 0.252 122 L C 0.891 177.860 176.870 0.166 0.000 1.055 122 L CA -0.851 54.086 54.840 0.162 0.000 0.849 122 L CB 0.867 43.021 42.059 0.157 0.000 1.446 122 L HN -0.190 nan 8.230 nan 0.000 0.416 123 G N -0.873 108.003 108.800 0.127 0.000 3.182 123 G HA2 0.545 4.505 3.960 0.000 0.000 0.167 123 G HA3 0.545 4.505 3.960 0.000 0.000 0.167 123 G C -0.277 174.713 174.900 0.150 0.000 1.537 123 G CA 0.050 45.276 45.100 0.209 0.000 1.046 123 G HN 0.731 nan 8.290 nan 0.000 0.580 124 G N -1.811 107.051 108.800 0.104 0.000 2.389 124 G HA2 0.451 4.411 3.960 0.000 0.000 0.328 124 G HA3 0.451 4.411 3.960 0.000 0.000 0.328 124 G C 0.100 174.878 174.900 -0.204 0.000 1.133 124 G CA -0.071 45.029 45.100 -0.000 0.000 0.891 124 G HN 0.687 nan 8.290 nan 0.000 0.485 125 Q N 0.081 119.719 119.800 -0.271 0.000 2.434 125 Q HA -0.187 4.153 4.340 0.000 0.000 0.299 125 Q C 0.725 176.248 176.000 -0.796 0.000 1.286 125 Q CA 0.625 56.126 55.803 -0.503 0.000 0.872 125 Q CB -1.035 27.349 28.738 -0.591 0.000 1.193 125 Q HN 0.796 nan 8.270 nan 0.000 0.466 126 L N -3.519 117.464 121.223 -0.399 0.000 4.884 126 L HA -0.296 4.044 4.340 0.000 0.000 0.430 126 L C 0.102 176.891 176.870 -0.134 0.000 1.087 126 L CA 0.749 55.448 54.840 -0.236 0.000 1.033 126 L CB -1.793 40.155 42.059 -0.185 0.000 2.030 126 L HN 0.223 nan 8.230 nan 0.000 0.762 127 F N -0.227 119.733 119.950 0.017 0.000 2.368 127 F HA 0.295 4.822 4.527 0.000 0.000 0.308 127 F C 1.846 177.606 175.800 -0.067 0.000 1.198 127 F CA 0.166 58.159 58.000 -0.010 0.000 1.130 127 F CB 0.484 39.484 39.000 -0.001 0.000 1.300 127 F HN -0.228 nan 8.300 nan 0.000 0.537 128 S N -0.374 115.372 115.700 0.078 0.000 2.468 128 S HA 0.249 4.719 4.470 0.000 0.000 0.226 128 S C 0.771 175.264 174.600 -0.179 0.000 1.051 128 S CA 0.210 58.252 58.200 -0.264 0.000 0.943 128 S CB -0.175 62.767 63.200 -0.429 0.000 0.810 128 S HN 0.651 nan 8.310 nan 0.000 0.509 129 A N 2.481 125.292 122.820 -0.014 0.000 2.546 129 A HA 0.283 4.603 4.320 0.000 0.000 0.243 129 A C -0.007 177.613 177.584 0.059 0.000 1.063 129 A CA 0.324 52.383 52.037 0.036 0.000 0.757 129 A CB -0.373 18.668 19.000 0.068 0.000 0.991 129 A HN 0.515 nan 8.150 nan 0.000 0.503 130 M N 4.773 124.395 119.600 0.037 0.000 2.061 130 M HA 0.425 4.905 4.480 0.000 0.000 0.346 130 M C -1.264 175.090 176.300 0.091 0.000 1.112 130 M CA -0.393 54.915 55.300 0.013 0.000 1.021 130 M CB 0.587 33.057 32.600 -0.216 0.000 1.530 130 M HN 0.398 nan 8.290 nan 0.000 0.437 131 V N 6.989 127.004 119.914 0.168 0.000 2.465 131 V HA 0.424 4.544 4.120 0.000 0.000 0.279 131 V C 0.052 176.215 176.094 0.116 0.000 1.045 131 V CA -0.131 62.252 62.300 0.138 0.000 0.938 131 V CB 1.519 33.375 31.823 0.055 0.000 0.986 131 V HN 0.893 nan 8.190 nan 0.000 0.467 132 M N 5.222 124.874 119.600 0.088 0.000 2.151 132 M HA 0.474 4.954 4.480 0.000 0.000 0.290 132 M C -0.436 175.890 176.300 0.044 0.000 0.965 132 M CA -0.513 54.802 55.300 0.026 0.000 0.930 132 M CB 2.246 34.816 32.600 -0.051 0.000 1.560 132 M HN 0.574 nan 8.290 nan 0.000 0.438 133 R N 2.026 122.547 120.500 0.036 0.000 2.490 133 R HA 0.295 4.635 4.340 0.000 0.000 0.280 133 R C -0.136 176.170 176.300 0.010 0.000 1.077 133 R CA -0.162 55.971 56.100 0.055 0.000 1.065 133 R CB 0.934 31.247 30.300 0.022 0.000 1.003 133 R HN 0.496 nan 8.270 nan 0.000 0.470 134 K N 2.964 123.371 120.400 0.011 0.000 2.276 134 K HA 0.051 4.371 4.320 0.000 0.000 0.259 134 K C -1.400 175.197 176.600 -0.005 0.000 1.001 134 K CA -1.065 55.214 56.287 -0.013 0.000 0.927 134 K CB 0.400 32.893 32.500 -0.012 0.000 0.969 134 K HN 0.456 nan 8.250 nan 0.000 0.490 135 P HA 0.049 nan 4.420 nan 0.000 0.255 135 P C 0.343 177.645 177.300 0.002 0.000 1.357 135 P CA 0.223 63.322 63.100 -0.002 0.000 0.839 135 P CB 0.182 31.887 31.700 0.009 0.000 1.356 136 A N 1.939 124.752 122.820 -0.010 0.000 2.139 136 A HA -0.202 4.118 4.320 0.000 0.000 0.221 136 A C 1.932 179.527 177.584 0.018 0.000 1.159 136 A CA 1.764 53.806 52.037 0.007 0.000 0.662 136 A CB -0.943 18.041 19.000 -0.026 0.000 0.796 136 A HN 0.363 nan 8.150 nan 0.000 0.463 137 D N -0.025 120.327 120.400 -0.081 0.000 2.264 137 D HA -0.099 4.541 4.640 0.000 0.000 0.208 137 D C 1.625 177.923 176.300 -0.004 0.000 0.966 137 D CA 1.294 55.172 54.000 -0.203 0.000 0.864 137 D CB -0.714 39.861 40.800 -0.376 0.000 0.933 137 D HN 0.280 nan 8.370 nan 0.000 0.499 138 V N 0.303 120.253 119.914 0.060 0.000 2.407 138 V HA -0.196 3.924 4.120 0.000 0.000 0.248 138 V C 2.201 178.384 176.094 0.149 0.000 1.055 138 V CA 1.262 63.624 62.300 0.102 0.000 1.049 138 V CB -0.827 31.053 31.823 0.095 0.000 0.662 138 V HN 0.075 nan 8.190 nan 0.000 0.455 139 F N 0.362 120.334 119.950 0.038 0.000 2.128 139 F HA -0.073 4.454 4.527 0.000 0.000 0.295 139 F C 2.040 177.887 175.800 0.078 0.000 1.100 139 F CA 1.444 59.481 58.000 0.062 0.000 1.260 139 F CB -0.230 38.812 39.000 0.070 0.000 1.009 139 F HN 0.008 nan 8.300 nan 0.000 0.476 140 L N -0.056 121.254 121.223 0.145 0.000 2.127 140 L HA -0.249 4.091 4.340 0.000 0.000 0.211 140 L C 2.055 178.968 176.870 0.073 0.000 1.089 140 L CA 1.373 56.293 54.840 0.134 0.000 0.757 140 L CB -0.852 41.348 42.059 0.234 0.000 0.899 140 L HN 0.110 nan 8.230 nan 0.000 0.434 141 D N -0.247 120.218 120.400 0.107 0.000 2.097 141 D HA -0.203 4.437 4.640 0.000 0.000 0.197 141 D C 2.034 178.306 176.300 -0.047 0.000 0.984 141 D CA 1.113 55.158 54.000 0.076 0.000 0.826 141 D CB -0.022 40.840 40.800 0.102 0.000 0.973 141 D HN 0.237 nan 8.370 nan 0.000 0.460 142 E N 0.706 120.835 120.200 -0.117 0.000 2.049 142 E HA -0.167 4.183 4.350 0.000 0.000 0.198 142 E C 1.957 178.375 176.600 -0.303 0.000 1.007 142 E CA 1.638 57.935 56.400 -0.171 0.000 0.809 142 E CB -0.171 29.407 29.700 -0.204 0.000 0.749 142 E HN 0.243 nan 8.360 nan 0.000 0.450 143 V N -3.021 116.551 119.914 -0.570 0.000 3.541 143 V HA 0.358 4.478 4.120 0.000 0.000 0.267 143 V C 1.330 177.232 176.094 -0.320 0.000 1.213 143 V CA 0.720 62.644 62.300 -0.626 0.000 1.149 143 V CB -0.469 30.801 31.823 -0.921 0.000 0.822 143 V HN 0.415 nan 8.190 nan 0.000 0.462 144 G N 0.145 108.829 108.800 -0.192 0.000 2.204 144 G HA2 -0.161 3.799 3.960 0.000 0.000 0.244 144 G HA3 -0.161 3.799 3.960 0.000 0.000 0.244 144 G C -0.195 174.657 174.900 -0.080 0.000 1.062 144 G CA 0.021 45.055 45.100 -0.110 0.000 0.798 144 G HN 0.934 nan 8.290 nan 0.000 0.496 145 V N 2.625 122.524 119.914 -0.025 0.000 2.328 145 V HA 0.453 4.573 4.120 0.000 0.000 0.278 145 V C -0.903 175.260 176.094 0.114 0.000 1.021 145 V CA -1.374 60.958 62.300 0.053 0.000 0.838 145 V CB 1.596 33.508 31.823 0.148 0.000 0.999 145 V HN 0.352 nan 8.190 nan 0.000 0.447 146 P HA 0.250 nan 4.420 nan 0.000 0.271 146 P C -1.392 175.901 177.300 -0.012 0.000 1.233 146 P CA 0.249 63.269 63.100 -0.134 0.000 0.789 146 P CB 0.708 32.341 31.700 -0.112 0.000 0.951 147 Y N -3.837 116.477 120.300 0.022 0.000 2.741 147 Y HA 0.476 5.026 4.550 0.000 0.000 0.339 147 Y C -1.166 174.738 175.900 0.007 0.000 1.226 147 Y CA -1.304 56.812 58.100 0.026 0.000 1.072 147 Y CB 0.358 38.839 38.460 0.034 0.000 1.331 147 Y HN 0.278 nan 8.280 nan 0.000 0.453 148 E N 1.413 121.766 120.200 0.255 0.000 2.197 148 E HA 0.187 4.537 4.350 0.000 0.000 0.281 148 E C -1.392 175.314 176.600 0.177 0.000 0.995 148 E CA -0.914 55.571 56.400 0.141 0.000 0.808 148 E CB 1.427 31.170 29.700 0.071 0.000 1.093 148 E HN 0.489 nan 8.360 nan 0.000 0.394 149 D N 3.055 123.530 120.400 0.125 0.000 2.339 149 D HA 0.011 4.651 4.640 0.000 0.000 0.241 149 D C -0.007 176.218 176.300 -0.125 0.000 1.183 149 D CA 0.016 54.041 54.000 0.042 0.000 0.859 149 D CB 0.789 41.638 40.800 0.080 0.000 1.067 149 D HN 0.336 nan 8.370 nan 0.000 0.484 150 E N 2.376 122.368 120.200 -0.347 0.000 2.476 150 E HA 0.216 4.566 4.350 0.000 0.000 0.196 150 E C 1.178 177.506 176.600 -0.452 0.000 1.029 150 E CA 0.086 56.163 56.400 -0.538 0.000 0.896 150 E CB 0.899 29.866 29.700 -1.222 0.000 1.012 150 E HN 0.805 nan 8.360 nan 0.000 0.475 151 G N 1.927 110.563 108.800 -0.274 0.000 2.979 151 G HA2 -0.259 3.701 3.960 0.000 0.000 0.238 151 G HA3 -0.259 3.701 3.960 0.000 0.000 0.238 151 G C 0.594 175.444 174.900 -0.082 0.000 1.805 151 G CA 0.052 45.071 45.100 -0.135 0.000 1.389 151 G HN 0.201 nan 8.290 nan 0.000 0.517 152 D N 0.762 121.160 120.400 -0.003 0.000 2.269 152 D HA 0.201 4.841 4.640 0.000 0.000 0.208 152 D C 0.915 177.294 176.300 0.132 0.000 0.963 152 D CA 1.842 55.892 54.000 0.083 0.000 0.864 152 D CB 0.040 40.929 40.800 0.149 0.000 0.936 152 D HN 0.624 nan 8.370 nan 0.000 0.505 153 Y N -0.971 119.316 120.300 -0.021 0.000 2.545 153 Y HA 0.534 5.084 4.550 0.000 0.000 0.348 153 Y C -0.547 175.330 175.900 -0.038 0.000 1.002 153 Y CA -1.779 56.299 58.100 -0.037 0.000 1.039 153 Y CB 0.989 39.435 38.460 -0.024 0.000 1.271 153 Y HN -0.238 nan 8.280 nan 0.000 0.467 154 V N 0.022 119.918 119.914 -0.030 0.000 2.881 154 V HA 0.922 5.042 4.120 0.000 0.000 0.316 154 V C -1.125 175.017 176.094 0.080 0.000 1.070 154 V CA -1.217 61.023 62.300 -0.101 0.000 0.976 154 V CB 1.500 33.079 31.823 -0.407 0.000 1.038 154 V HN 0.783 nan 8.190 nan 0.000 0.446 155 V N 2.749 122.742 119.914 0.132 0.000 2.482 155 V HA 0.422 4.542 4.120 0.000 0.000 0.295 155 V C -0.121 176.082 176.094 0.181 0.000 1.026 155 V CA -0.527 61.877 62.300 0.174 0.000 0.856 155 V CB 1.571 33.509 31.823 0.192 0.000 1.001 155 V HN 0.813 nan 8.190 nan 0.000 0.424 156 V N 4.756 124.762 119.914 0.152 0.000 2.530 156 V HA 0.196 4.316 4.120 0.000 0.000 0.282 156 V C 1.661 177.835 176.094 0.134 0.000 1.048 156 V CA -0.196 62.202 62.300 0.165 0.000 0.997 156 V CB 1.185 33.093 31.823 0.142 0.000 0.987 156 V HN 0.940 nan 8.190 nan 0.000 0.477 157 K N 2.261 122.744 120.400 0.138 0.000 2.097 157 K HA -0.221 4.099 4.320 0.000 0.000 0.214 157 K C 0.647 177.355 176.600 0.179 0.000 1.052 157 K CA 1.833 58.201 56.287 0.135 0.000 0.932 157 K CB 0.004 32.577 32.500 0.122 0.000 0.716 157 K HN 0.795 nan 8.250 nan 0.000 0.455 158 H N -2.873 116.244 119.070 0.079 0.000 3.029 158 H HA 0.247 4.803 4.556 0.000 0.000 0.358 158 H C 0.013 175.383 175.328 0.069 0.000 1.129 158 H CA 0.225 56.324 56.048 0.084 0.000 1.230 158 H CB 2.039 31.858 29.762 0.096 0.000 1.827 158 H HN 0.079 nan 8.280 nan 0.000 0.530 159 A N 4.101 127.027 122.820 0.177 0.000 1.927 159 A HA -0.213 4.107 4.320 0.000 0.000 0.220 159 A C 2.325 180.051 177.584 0.237 0.000 1.185 159 A CA 2.433 54.501 52.037 0.052 0.000 0.639 159 A CB -0.938 17.983 19.000 -0.133 0.000 0.820 159 A HN 0.793 nan 8.150 nan 0.000 0.451 160 A N -0.721 122.442 122.820 0.572 0.000 1.986 160 A HA -0.089 4.231 4.320 0.000 0.000 0.220 160 A C 2.118 179.831 177.584 0.216 0.000 1.171 160 A CA 1.847 54.144 52.037 0.433 0.000 0.640 160 A CB -0.585 18.600 19.000 0.309 0.000 0.811 160 A HN 0.820 nan 8.150 nan 0.000 0.451 161 L N -1.443 119.882 121.223 0.170 0.000 2.046 161 L HA -0.089 4.251 4.340 0.000 0.000 0.208 161 L C 2.168 179.076 176.870 0.065 0.000 1.077 161 L CA 2.382 57.281 54.840 0.098 0.000 0.747 161 L CB -0.798 41.327 42.059 0.110 0.000 0.896 161 L HN 0.455 nan 8.230 nan 0.000 0.432 162 F N -0.117 119.818 119.950 -0.024 0.000 2.084 162 F HA -0.189 4.338 4.527 0.000 0.000 0.296 162 F C 2.249 177.981 175.800 -0.113 0.000 1.111 162 F CA 2.253 60.211 58.000 -0.071 0.000 1.224 162 F CB -0.831 38.103 39.000 -0.110 0.000 0.991 162 F HN 0.056 nan 8.300 nan 0.000 0.471 163 T N 0.180 114.653 114.554 -0.134 0.000 2.674 163 T HA -0.216 4.134 4.350 0.000 0.000 0.265 163 T C 2.265 176.782 174.700 -0.305 0.000 1.039 163 T CA 2.098 63.980 62.100 -0.364 0.000 1.150 163 T CB -0.765 67.686 68.868 -0.696 0.000 0.864 163 T HN 0.505 nan 8.240 nan 0.000 0.427 164 S N 1.206 116.858 115.700 -0.081 0.000 2.368 164 S HA -0.148 4.322 4.470 0.000 0.000 0.225 164 S C 2.175 176.734 174.600 -0.069 0.000 1.030 164 S CA 1.643 59.875 58.200 0.053 0.000 0.999 164 S CB -1.166 62.132 63.200 0.164 0.000 0.844 164 S HN 0.460 nan 8.310 nan 0.000 0.459 165 T N 2.535 117.003 114.554 -0.145 0.000 2.674 165 T HA -0.043 4.307 4.350 0.000 0.000 0.265 165 T C 1.947 176.492 174.700 -0.258 0.000 1.039 165 T CA 1.631 63.621 62.100 -0.183 0.000 1.150 165 T CB -0.724 68.024 68.868 -0.200 0.000 0.864 165 T HN 0.292 nan 8.240 nan 0.000 0.427 166 V N 1.455 121.104 119.914 -0.442 0.000 2.407 166 V HA -0.106 4.014 4.120 0.000 0.000 0.248 166 V C 2.441 178.417 176.094 -0.197 0.000 1.055 166 V CA 1.095 63.139 62.300 -0.427 0.000 1.049 166 V CB -0.720 30.717 31.823 -0.644 0.000 0.662 166 V HN 0.269 nan 8.190 nan 0.000 0.455 167 L N 0.295 121.417 121.223 -0.168 0.000 1.989 167 L HA -0.169 4.171 4.340 0.000 0.000 0.211 167 L C 2.740 179.596 176.870 -0.024 0.000 1.071 167 L CA 2.397 57.202 54.840 -0.059 0.000 0.749 167 L CB -1.149 40.901 42.059 -0.015 0.000 0.890 167 L HN 0.392 nan 8.230 nan 0.000 0.431 168 S N -0.961 114.719 115.700 -0.033 0.000 2.365 168 S HA -0.266 4.204 4.470 0.000 0.000 0.225 168 S C 2.057 176.654 174.600 -0.005 0.000 1.039 168 S CA 1.803 59.995 58.200 -0.015 0.000 1.033 168 S CB -0.165 63.021 63.200 -0.024 0.000 0.887 168 S HN 0.508 nan 8.310 nan 0.000 0.447 169 K N 0.160 120.554 120.400 -0.010 0.000 2.057 169 K HA -0.009 4.311 4.320 0.000 0.000 0.206 169 K C 2.113 178.765 176.600 0.087 0.000 1.050 169 K CA 1.371 57.686 56.287 0.046 0.000 0.935 169 K CB -0.431 32.112 32.500 0.070 0.000 0.715 169 K HN 0.265 nan 8.250 nan 0.000 0.439 170 V N 2.180 122.152 119.914 0.096 0.000 2.287 170 V HA -0.242 3.878 4.120 0.000 0.000 0.248 170 V C 2.224 178.339 176.094 0.035 0.000 1.053 170 V CA 1.657 64.011 62.300 0.091 0.000 1.027 170 V CB -0.446 31.428 31.823 0.086 0.000 0.646 170 V HN 0.282 nan 8.190 nan 0.000 0.447 171 L N -0.474 120.761 121.223 0.020 0.000 2.265 171 L HA -0.212 4.128 4.340 0.000 0.000 0.215 171 L C 2.563 179.434 176.870 0.001 0.000 1.117 171 L CA 1.265 56.107 54.840 0.002 0.000 0.782 171 L CB -0.531 41.530 42.059 0.003 0.000 0.914 171 L HN 0.439 nan 8.230 nan 0.000 0.441 172 Q N -0.494 119.312 119.800 0.009 0.000 2.245 172 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 172 Q C 0.410 176.410 176.000 0.000 0.000 0.955 172 Q CA 0.243 56.050 55.803 0.006 0.000 0.870 172 Q CB 0.172 28.917 28.738 0.011 0.000 0.945 172 Q HN 0.307 nan 8.270 nan 0.000 0.461 173 R N 2.041 122.540 120.500 -0.002 0.000 2.522 173 R HA -0.014 4.326 4.340 0.000 0.000 0.284 173 R C -1.586 174.707 176.300 -0.013 0.000 1.032 173 R CA -0.898 55.193 56.100 -0.015 0.000 1.049 173 R CB -0.234 30.050 30.300 -0.027 0.000 0.956 173 R HN 0.153 nan 8.270 nan 0.000 0.422 174 P HA -0.086 nan 4.420 nan 0.000 0.233 174 P C 0.205 177.503 177.300 -0.003 0.000 1.167 174 P CA 0.923 64.019 63.100 -0.008 0.000 0.770 174 P CB 0.337 32.031 31.700 -0.010 0.000 0.837 175 N N -0.590 118.106 118.700 -0.007 0.000 2.203 175 N HA 0.058 4.798 4.740 0.000 0.000 0.207 175 N C -0.002 175.527 175.510 0.033 0.000 1.130 175 N CA -0.175 52.878 53.050 0.005 0.000 0.861 175 N CB -0.072 38.403 38.487 -0.019 0.000 1.005 175 N HN -0.042 nan 8.380 nan 0.000 0.507 176 V N 0.745 120.667 119.914 0.013 0.000 2.612 176 V HA 0.446 4.566 4.120 0.000 0.000 0.301 176 V C -0.255 175.809 176.094 -0.050 0.000 1.046 176 V CA -0.697 61.602 62.300 -0.002 0.000 0.946 176 V CB 1.648 33.461 31.823 -0.017 0.000 1.003 176 V HN 0.155 nan 8.190 nan 0.000 0.459 177 K N 3.633 123.944 120.400 -0.150 0.000 2.535 177 K HA 0.548 4.868 4.320 0.000 0.000 0.250 177 K C -1.668 174.689 176.600 -0.405 0.000 0.948 177 K CA -0.509 55.547 56.287 -0.385 0.000 0.796 177 K CB 1.530 33.533 32.500 -0.827 0.000 1.216 177 K HN 0.477 nan 8.250 nan 0.000 0.432 178 L N 5.656 126.668 121.223 -0.353 0.000 2.272 178 L HA 0.535 4.875 4.340 0.000 0.000 0.284 178 L C -1.520 175.212 176.870 -0.229 0.000 1.045 178 L CA -0.029 54.686 54.840 -0.207 0.000 0.842 178 L CB -0.153 41.860 42.059 -0.076 0.000 1.224 178 L HN 0.588 nan 8.230 nan 0.000 0.430 179 F N 5.182 125.107 119.950 -0.041 0.000 2.541 179 F HA 0.315 4.842 4.527 0.000 0.000 0.351 179 F C 0.790 176.635 175.800 0.075 0.000 1.209 179 F CA -0.681 57.333 58.000 0.022 0.000 1.277 179 F CB -0.538 38.426 39.000 -0.060 0.000 1.632 179 F HN 0.604 nan 8.300 nan 0.000 0.619 180 N N 1.031 119.872 118.700 0.235 0.000 2.408 180 N HA 0.373 5.113 4.740 0.000 0.000 0.260 180 N C 0.845 176.497 175.510 0.236 0.000 1.242 180 N CA 0.217 53.380 53.050 0.187 0.000 0.959 180 N CB 0.721 39.287 38.487 0.132 0.000 1.201 180 N HN 0.480 nan 8.380 nan 0.000 0.511 181 A N -2.098 120.830 122.820 0.180 0.000 2.847 181 A HA -0.161 4.159 4.320 0.000 0.000 0.263 181 A C -0.174 177.589 177.584 0.298 0.000 1.391 181 A CA 1.349 53.501 52.037 0.192 0.000 0.866 181 A CB -2.491 16.601 19.000 0.153 0.000 1.057 181 A HN 0.829 nan 8.150 nan 0.000 0.673 182 T N 0.747 115.436 114.554 0.226 0.000 2.841 182 T HA 0.603 4.953 4.350 0.000 0.000 0.285 182 T C -0.130 174.587 174.700 0.028 0.000 0.991 182 T CA 0.212 62.398 62.100 0.144 0.000 0.966 182 T CB 1.752 70.669 68.868 0.082 0.000 0.962 182 T HN 0.374 nan 8.240 nan 0.000 0.438 183 T N 2.248 116.786 114.554 -0.027 0.000 2.859 183 T HA 0.490 4.840 4.350 0.000 0.000 0.281 183 T C 0.005 174.590 174.700 -0.192 0.000 1.005 183 T CA -0.520 61.522 62.100 -0.098 0.000 1.025 183 T CB 1.303 70.124 68.868 -0.078 0.000 0.977 183 T HN 0.338 nan 8.240 nan 0.000 0.458 184 V N 3.704 123.428 119.914 -0.317 0.000 2.368 184 V HA 0.187 4.307 4.120 0.000 0.000 0.266 184 V C 0.990 176.649 176.094 -0.726 0.000 1.045 184 V CA -0.003 62.017 62.300 -0.465 0.000 0.899 184 V CB 0.825 32.333 31.823 -0.525 0.000 1.006 184 V HN 0.936 nan 8.190 nan 0.000 0.470 185 E N 2.570 122.551 120.200 -0.364 0.000 2.415 185 E HA 0.148 4.498 4.350 0.000 0.000 0.197 185 E C 0.071 176.789 176.600 0.196 0.000 1.007 185 E CA 0.161 56.488 56.400 -0.121 0.000 0.890 185 E CB 0.652 30.375 29.700 0.038 0.000 0.891 185 E HN 0.705 nan 8.360 nan 0.000 0.496 186 D N -0.723 119.781 120.400 0.174 0.000 2.725 186 D HA 0.282 4.922 4.640 0.000 0.000 0.292 186 D C -1.576 174.879 176.300 0.258 0.000 1.288 186 D CA -0.506 53.733 54.000 0.398 0.000 0.784 186 D CB 1.278 42.187 40.800 0.182 0.000 1.308 186 D HN -0.134 nan 8.370 nan 0.000 0.429 187 L N 1.188 122.543 121.223 0.220 0.000 2.334 187 L HA 0.580 4.920 4.340 0.000 0.000 0.273 187 L C 0.204 177.116 176.870 0.070 0.000 1.013 187 L CA -0.984 53.940 54.840 0.140 0.000 0.816 187 L CB 1.808 43.949 42.059 0.137 0.000 1.278 187 L HN 0.306 nan 8.230 nan 0.000 0.431 188 I N 1.530 122.126 120.570 0.044 0.000 2.428 188 I HA 0.282 4.452 4.170 0.000 0.000 0.289 188 I C 0.391 176.522 176.117 0.024 0.000 1.019 188 I CA -0.018 61.296 61.300 0.023 0.000 1.351 188 I CB 1.620 39.626 38.000 0.009 0.000 1.412 188 I HN 0.704 nan 8.210 nan 0.000 0.513 189 T N 3.981 118.546 114.554 0.017 0.000 2.916 189 T HA 0.713 5.063 4.350 0.000 0.000 0.292 189 T C -0.325 174.382 174.700 0.011 0.000 1.064 189 T CA -1.068 61.041 62.100 0.016 0.000 1.011 189 T CB 2.504 71.382 68.868 0.016 0.000 1.152 189 T HN 0.406 nan 8.240 nan 0.000 0.510 190 R N 0.310 120.818 120.500 0.013 0.000 2.764 190 R HA 0.486 4.826 4.340 0.000 0.000 0.270 190 R C -1.030 175.286 176.300 0.027 0.000 1.014 190 R CA -0.905 55.204 56.100 0.015 0.000 0.904 190 R CB 2.100 32.406 30.300 0.009 0.000 1.236 190 R HN 0.718 nan 8.270 nan 0.000 0.466 191 K N 0.904 121.324 120.400 0.034 0.000 2.205 191 K HA 0.294 4.614 4.320 0.000 0.000 0.279 191 K C 0.016 176.693 176.600 0.128 0.000 1.027 191 K CA -0.277 56.043 56.287 0.055 0.000 0.932 191 K CB 0.729 33.248 32.500 0.031 0.000 1.032 191 K HN 0.596 nan 8.250 nan 0.000 0.466 211 V N -0.811 119.132 119.914 0.048 0.000 3.141 211 V HA 0.763 4.883 4.120 0.000 0.000 0.312 211 V C -1.145 174.971 176.094 0.036 0.000 1.157 211 V CA -1.048 61.278 62.300 0.043 0.000 1.041 211 V CB 1.824 33.661 31.823 0.023 0.000 1.071 211 V HN 0.896 nan 8.190 nan 0.000 0.441 212 R N 1.693 122.210 120.500 0.027 0.000 2.562 212 R HA 0.663 5.003 4.340 0.000 0.000 0.298 212 R C -1.257 175.050 176.300 0.013 0.000 0.961 212 R CA -0.829 55.279 56.100 0.012 0.000 0.881 212 R CB 1.609 31.910 30.300 0.001 0.000 1.159 212 R HN 0.760 nan 8.270 nan 0.000 0.450 213 I N 3.900 124.479 120.570 0.014 0.000 2.352 213 I HA 0.233 4.403 4.170 0.000 0.000 0.290 213 I C 0.531 176.658 176.117 0.017 0.000 1.036 213 I CA -0.060 61.253 61.300 0.022 0.000 1.336 213 I CB 1.038 39.058 38.000 0.033 0.000 1.407 213 I HN 0.855 nan 8.210 nan 0.000 0.497 214 A N 4.685 127.515 122.820 0.016 0.000 2.643 214 A HA 0.721 5.041 4.320 0.000 0.000 0.295 214 A C 0.555 178.147 177.584 0.013 0.000 1.065 214 A CA 0.218 52.260 52.037 0.009 0.000 0.986 214 A CB 0.044 19.043 19.000 -0.001 0.000 1.212 214 A HN 0.976 nan 8.150 nan 0.000 0.516 215 G N -1.193 107.620 108.800 0.022 0.000 2.369 215 G HA2 0.506 4.466 3.960 0.000 0.000 0.293 215 G HA3 0.506 4.466 3.960 0.000 0.000 0.293 215 G C -1.073 173.838 174.900 0.018 0.000 1.301 215 G CA 0.153 45.263 45.100 0.016 0.000 0.913 215 G HN 1.510 nan 8.290 nan 0.000 0.540 216 V N -2.614 117.296 119.914 -0.006 0.000 2.876 216 V HA 0.883 5.003 4.120 0.000 0.000 0.312 216 V C -0.103 175.960 176.094 -0.052 0.000 1.085 216 V CA -1.149 61.140 62.300 -0.019 0.000 0.945 216 V CB 1.620 33.415 31.823 -0.047 0.000 1.017 216 V HN 1.149 nan 8.190 nan 0.000 0.428 217 V N 3.574 123.460 119.914 -0.047 0.000 2.407 217 V HA 0.647 4.767 4.120 0.000 0.000 0.278 217 V C 0.780 176.803 176.094 -0.118 0.000 1.037 217 V CA 0.528 62.790 62.300 -0.064 0.000 0.900 217 V CB 1.102 32.915 31.823 -0.017 0.000 0.983 217 V HN 1.255 nan 8.190 nan 0.000 0.459 218 T N 1.807 116.268 114.554 -0.155 0.000 2.927 218 T HA 0.747 5.097 4.350 0.000 0.000 0.286 218 T C -0.531 174.044 174.700 -0.209 0.000 1.040 218 T CA -0.802 61.174 62.100 -0.208 0.000 1.010 218 T CB 2.476 71.169 68.868 -0.292 0.000 1.177 218 T HN 0.554 nan 8.240 nan 0.000 0.546 219 N N -1.602 116.951 118.700 -0.245 0.000 3.533 219 N HA 0.157 4.897 4.740 0.000 0.000 0.229 219 N C -2.093 173.300 175.510 -0.195 0.000 1.418 219 N CA -0.773 52.127 53.050 -0.249 0.000 0.880 219 N CB 0.789 39.239 38.487 -0.062 0.000 1.415 219 N HN 0.839 nan 8.380 nan 0.000 0.491 220 W N 1.142 122.431 121.300 -0.019 0.000 2.238 220 W HA 0.204 4.864 4.660 -0.000 0.000 0.321 220 W C 1.764 178.258 176.519 -0.041 0.000 1.293 220 W CA -0.376 56.958 57.345 -0.017 0.000 1.204 220 W CB 0.484 29.941 29.460 -0.004 0.000 1.167 220 W HN 0.449 nan 8.180 nan 0.000 0.553 221 T N 2.442 117.128 114.554 0.220 0.000 2.653 221 T HA -0.280 4.070 4.350 0.000 0.000 0.268 221 T C 1.817 176.536 174.700 0.033 0.000 1.035 221 T CA 1.431 63.580 62.100 0.081 0.000 1.154 221 T CB -0.304 68.606 68.868 0.070 0.000 0.862 221 T HN 0.391 nan 8.240 nan 0.000 0.441 222 L N 0.597 121.870 121.223 0.084 0.000 2.191 222 L HA -0.089 4.251 4.340 0.000 0.000 0.212 222 L C 2.567 179.481 176.870 0.075 0.000 1.103 222 L CA 0.784 55.672 54.840 0.080 0.000 0.769 222 L CB -0.558 41.566 42.059 0.109 0.000 0.908 222 L HN 0.195 nan 8.230 nan 0.000 0.438 223 V N -1.245 118.710 119.914 0.069 0.000 2.379 223 V HA -0.203 3.917 4.120 0.000 0.000 0.245 223 V C 2.479 178.328 176.094 -0.407 0.000 1.044 223 V CA 1.779 64.059 62.300 -0.033 0.000 1.036 223 V CB -0.156 31.721 31.823 0.090 0.000 0.664 223 V HN 0.376 nan 8.190 nan 0.000 0.453 224 S N -0.037 115.467 115.700 -0.326 0.000 2.383 224 S HA -0.163 4.307 4.470 0.000 0.000 0.229 224 S C 1.850 176.237 174.600 -0.356 0.000 1.030 224 S CA 1.668 59.633 58.200 -0.392 0.000 1.002 224 S CB -0.341 62.795 63.200 -0.106 0.000 0.829 224 S HN 0.496 nan 8.310 nan 0.000 0.467 225 M N 0.539 119.934 119.600 -0.342 0.000 2.562 225 M HA 0.019 4.499 4.480 0.000 0.000 0.257 225 M C 0.144 176.053 176.300 -0.652 0.000 1.099 225 M CA 0.930 55.954 55.300 -0.460 0.000 1.099 225 M CB -0.007 32.261 32.600 -0.552 0.000 1.427 225 M HN 0.244 nan 8.290 nan 0.000 0.489 226 H N -1.533 117.458 119.070 -0.133 0.000 2.591 226 H HA 0.216 4.772 4.556 0.000 0.000 0.241 226 H C 0.116 175.425 175.328 -0.032 0.000 1.292 226 H CA -0.225 55.787 56.048 -0.060 0.000 1.022 226 H CB -0.162 29.577 29.762 -0.037 0.000 1.875 226 H HN 0.191 nan 8.280 nan 0.000 0.570 227 H N 0.713 119.836 119.070 0.089 0.000 2.611 227 H HA 0.016 4.572 4.556 0.000 0.000 0.283 227 H C 0.190 175.559 175.328 0.069 0.000 1.075 227 H CA 0.359 56.451 56.048 0.073 0.000 1.184 227 H CB 0.337 30.127 29.762 0.046 0.000 1.294 227 H HN 0.523 nan 8.280 nan 0.000 0.619 228 D N -1.143 119.367 120.400 0.183 0.000 2.212 228 D HA -0.038 4.602 4.640 0.000 0.000 0.311 228 D C 0.701 177.063 176.300 0.104 0.000 1.091 228 D CA 0.047 54.123 54.000 0.127 0.000 0.910 228 D CB -0.191 40.673 40.800 0.107 0.000 1.707 228 D HN 0.205 nan 8.370 nan 0.000 0.522 229 D N 1.011 121.482 120.400 0.118 0.000 2.358 229 D HA 0.037 4.677 4.640 0.000 0.000 0.241 229 D C 0.545 176.871 176.300 0.043 0.000 1.094 229 D CA 0.937 54.975 54.000 0.063 0.000 0.907 229 D CB 0.308 41.120 40.800 0.018 0.000 0.893 229 D HN 0.049 nan 8.370 nan 0.000 0.528 230 Q N -1.311 118.532 119.800 0.072 0.000 2.832 230 Q HA 0.329 4.669 4.340 0.000 0.000 0.322 230 Q C -0.479 175.566 176.000 0.074 0.000 0.842 230 Q CA -0.584 55.257 55.803 0.063 0.000 0.780 230 Q CB 0.920 29.701 28.738 0.071 0.000 1.411 230 Q HN -0.037 nan 8.270 nan 0.000 0.490 234 D N 4.644 125.082 120.400 0.064 0.000 2.419 234 D HA 0.275 4.915 4.640 0.000 0.000 0.236 234 D C -1.833 174.483 176.300 0.026 0.000 1.165 234 D CA -0.143 53.873 54.000 0.027 0.000 0.882 234 D CB 0.675 41.481 40.800 0.010 0.000 1.201 234 D HN 0.259 nan 8.370 nan 0.000 0.443 235 P HA 0.211 nan 4.420 nan 0.000 0.293 235 P C -0.268 176.986 177.300 -0.077 0.000 1.304 235 P CA -0.541 62.535 63.100 -0.039 0.000 0.767 235 P CB 1.152 32.833 31.700 -0.031 0.000 1.247 236 N N -1.852 116.769 118.700 -0.132 0.000 2.890 236 N HA 0.537 5.277 4.740 0.000 0.000 0.317 236 N C -1.123 174.305 175.510 -0.138 0.000 1.355 236 N CA -0.306 52.657 53.050 -0.146 0.000 0.803 236 N CB 1.427 39.778 38.487 -0.227 0.000 1.465 236 N HN 0.571 nan 8.380 nan 0.000 0.591 237 T N -1.936 112.537 114.554 -0.135 0.000 2.864 237 T HA 0.726 5.076 4.350 0.000 0.000 0.299 237 T C -0.665 173.963 174.700 -0.120 0.000 1.166 237 T CA -0.652 61.382 62.100 -0.110 0.000 1.007 237 T CB 0.928 69.757 68.868 -0.065 0.000 1.219 237 T HN 0.323 nan 8.240 nan 0.000 0.506 238 I N 1.983 122.499 120.570 -0.090 0.000 2.560 238 I HA 0.287 4.457 4.170 0.000 0.000 0.283 238 I C -1.099 175.004 176.117 -0.025 0.000 1.115 238 I CA -0.892 60.369 61.300 -0.066 0.000 1.066 238 I CB 1.732 39.681 38.000 -0.084 0.000 1.221 238 I HN 0.607 nan 8.210 nan 0.000 0.450 239 N N 4.827 123.520 118.700 -0.011 0.000 2.520 239 N HA 0.720 5.460 4.740 0.000 0.000 0.273 239 N C -0.484 175.038 175.510 0.021 0.000 1.155 239 N CA -0.141 52.910 53.050 0.001 0.000 0.967 239 N CB 1.444 39.929 38.487 -0.003 0.000 1.092 239 N HN 0.699 nan 8.380 nan 0.000 0.457 240 A N 2.352 125.188 122.820 0.026 0.000 2.566 240 A HA 0.501 4.821 4.320 0.000 0.000 0.297 240 A C -2.229 175.375 177.584 0.034 0.000 1.059 240 A CA -0.998 51.070 52.037 0.052 0.000 0.691 240 A CB 1.495 20.539 19.000 0.074 0.000 1.282 240 A HN 0.483 nan 8.150 nan 0.000 0.401 241 P HA 0.035 nan 4.420 nan 0.000 0.219 241 P C 0.540 177.844 177.300 0.007 0.000 1.154 241 P CA 1.156 64.235 63.100 -0.036 0.000 0.826 241 P CB 0.303 31.895 31.700 -0.179 0.000 0.795 242 V N -0.076 119.891 119.914 0.087 0.000 2.656 242 V HA 0.569 4.689 4.120 0.000 0.000 0.307 242 V C -1.365 174.789 176.094 0.100 0.000 1.051 242 V CA -1.174 61.188 62.300 0.103 0.000 0.893 242 V CB 1.842 33.770 31.823 0.176 0.000 0.999 242 V HN -0.286 nan 8.190 nan 0.000 0.426 243 I N 7.030 127.646 120.570 0.076 0.000 2.447 243 I HA 0.509 4.679 4.170 0.000 0.000 0.287 243 I C -0.250 175.908 176.117 0.068 0.000 1.023 243 I CA -0.062 61.281 61.300 0.071 0.000 1.083 243 I CB 1.912 39.951 38.000 0.066 0.000 1.245 243 I HN 0.511 nan 8.210 nan 0.000 0.434 244 I N 4.900 125.510 120.570 0.067 0.000 2.306 244 I HA 0.259 4.429 4.170 0.000 0.000 0.288 244 I C 0.124 176.279 176.117 0.062 0.000 1.036 244 I CA -0.219 61.118 61.300 0.061 0.000 1.221 244 I CB 1.143 39.178 38.000 0.058 0.000 1.385 244 I HN 0.458 nan 8.210 nan 0.000 0.472 245 S N 4.494 120.234 115.700 0.066 0.000 2.438 245 S HA 0.447 4.917 4.470 0.000 0.000 0.293 245 S C 0.171 174.810 174.600 0.065 0.000 1.141 245 S CA -0.443 57.804 58.200 0.077 0.000 1.080 245 S CB 0.328 63.590 63.200 0.104 0.000 0.978 245 S HN 0.694 nan 8.310 nan 0.000 0.479 246 T N 0.988 115.577 114.554 0.060 0.000 3.542 246 T HA 0.255 4.605 4.350 0.000 0.000 0.276 246 T C 0.345 175.072 174.700 0.044 0.000 1.412 246 T CA -0.517 61.611 62.100 0.047 0.000 1.664 246 T CB -0.074 68.819 68.868 0.042 0.000 0.863 246 T HN 0.531 nan 8.240 nan 0.000 0.661 247 T N -1.056 113.530 114.554 0.053 0.000 3.243 247 T HA 0.590 4.940 4.350 0.000 0.000 0.264 247 T C 1.237 175.943 174.700 0.009 0.000 1.000 247 T CA 0.121 62.248 62.100 0.044 0.000 0.901 247 T CB -0.565 68.353 68.868 0.085 0.000 1.083 247 T HN 1.521 nan 8.240 nan 0.000 0.559 248 G N 2.395 111.189 108.800 -0.010 0.000 2.804 248 G HA2 -0.126 3.834 3.960 0.000 0.000 0.230 248 G HA3 -0.126 3.834 3.960 0.000 0.000 0.230 248 G C -0.341 174.530 174.900 -0.048 0.000 1.386 248 G CA -0.230 44.825 45.100 -0.075 0.000 0.875 248 G HN 1.234 nan 8.290 nan 0.000 0.557 249 H N -0.393 118.683 119.070 0.010 0.000 2.597 249 H HA 0.636 5.192 4.556 0.000 0.000 0.370 249 H C 0.538 175.874 175.328 0.015 0.000 1.281 249 H CA -0.180 55.870 56.048 0.005 0.000 1.422 249 H CB 0.398 30.153 29.762 -0.011 0.000 1.524 249 H HN 0.624 nan 8.280 nan 0.000 0.607 250 D N -0.428 120.102 120.400 0.216 0.000 2.488 250 D HA 0.371 5.011 4.640 0.000 0.000 0.238 250 D C 0.436 176.828 176.300 0.154 0.000 1.138 250 D CA 1.732 55.814 54.000 0.136 0.000 0.873 250 D CB 0.278 41.130 40.800 0.087 0.000 1.183 250 D HN 0.909 nan 8.370 nan 0.000 0.458 251 G N 2.545 111.395 108.800 0.084 0.000 2.340 251 G HA2 0.232 4.192 3.960 0.000 0.000 0.299 251 G HA3 0.232 4.192 3.960 0.000 0.000 0.299 251 G C -2.130 172.801 174.900 0.051 0.000 1.291 251 G CA -0.629 44.512 45.100 0.068 0.000 0.841 251 G HN 0.302 nan 8.290 nan 0.000 0.500 252 P HA 0.051 nan 4.420 nan 0.000 0.216 252 P C 1.848 179.179 177.300 0.053 0.000 1.153 252 P CA 3.222 66.347 63.100 0.041 0.000 0.858 252 P CB -0.006 31.711 31.700 0.029 0.000 0.789 253 F N -0.282 119.695 119.950 0.045 0.000 2.315 253 F HA 0.424 4.951 4.527 0.000 0.000 0.284 253 F C 1.760 177.607 175.800 0.078 0.000 1.049 253 F CA 0.066 58.099 58.000 0.055 0.000 1.323 253 F CB -1.384 37.634 39.000 0.029 0.000 1.113 253 F HN -0.024 nan 8.300 nan 0.000 0.544 254 G N -1.311 107.512 108.800 0.039 0.000 2.855 254 G HA2 0.424 4.384 3.960 0.000 0.000 0.248 254 G HA3 0.424 4.384 3.960 0.000 0.000 0.248 254 G C 1.091 176.039 174.900 0.081 0.000 1.243 254 G CA 0.504 45.624 45.100 0.033 0.000 0.881 254 G HN 2.191 nan 8.290 nan 0.000 0.598 255 A N -0.772 122.092 122.820 0.073 0.000 2.511 255 A HA -0.226 4.094 4.320 0.000 0.000 0.297 255 A C 1.001 178.629 177.584 0.074 0.000 1.476 255 A CA 1.510 53.590 52.037 0.072 0.000 0.757 255 A CB -1.726 17.305 19.000 0.052 0.000 1.072 255 A HN 1.507 nan 8.150 nan 0.000 0.413 256 F N 0.961 120.917 119.950 0.010 0.000 2.022 256 F HA -0.108 4.419 4.527 0.000 0.000 0.293 256 F C 2.324 178.131 175.800 0.011 0.000 1.142 256 F CA 2.602 60.609 58.000 0.011 0.000 1.177 256 F CB -0.442 38.564 39.000 0.011 0.000 0.982 256 F HN 0.332 nan 8.300 nan 0.000 0.473 257 S N 0.001 115.744 115.700 0.072 0.000 2.383 257 S HA -0.186 4.284 4.470 0.000 0.000 0.229 257 S C 2.147 176.671 174.600 -0.126 0.000 1.030 257 S CA 1.300 59.477 58.200 -0.037 0.000 1.002 257 S CB -0.674 62.612 63.200 0.143 0.000 0.829 257 S HN 0.284 nan 8.310 nan 0.000 0.467 258 V N 1.539 121.411 119.914 -0.069 0.000 2.407 258 V HA -0.178 3.942 4.120 0.000 0.000 0.248 258 V C 2.221 178.253 176.094 -0.103 0.000 1.055 258 V CA 1.691 63.955 62.300 -0.059 0.000 1.049 258 V CB -0.417 31.395 31.823 -0.017 0.000 0.662 258 V HN 0.419 nan 8.190 nan 0.000 0.455 259 K N -0.477 119.830 120.400 -0.156 0.000 2.116 259 K HA -0.120 4.200 4.320 0.000 0.000 0.203 259 K C 2.338 178.807 176.600 -0.219 0.000 1.052 259 K CA 0.859 57.049 56.287 -0.162 0.000 0.952 259 K CB -0.184 32.225 32.500 -0.151 0.000 0.729 259 K HN 0.107 nan 8.250 nan 0.000 0.446 260 R N 1.572 121.845 120.500 -0.379 0.000 2.120 260 R HA -0.017 4.323 4.340 0.000 0.000 0.234 260 R C 1.756 177.946 176.300 -0.184 0.000 1.123 260 R CA 1.210 57.095 56.100 -0.358 0.000 0.975 260 R CB -0.636 29.304 30.300 -0.600 0.000 0.866 260 R HN 0.165 nan 8.270 nan 0.000 0.446 261 L N -0.676 120.460 121.223 -0.144 0.000 2.046 261 L HA -0.168 4.172 4.340 0.000 0.000 0.208 261 L C 2.192 179.022 176.870 -0.066 0.000 1.077 261 L CA 1.151 55.944 54.840 -0.079 0.000 0.747 261 L CB -0.434 41.592 42.059 -0.055 0.000 0.896 261 L HN 0.040 nan 8.230 nan 0.000 0.432 262 V N -0.196 119.674 119.914 -0.074 0.000 2.295 262 V HA -0.284 3.836 4.120 0.000 0.000 0.246 262 V C 2.642 178.704 176.094 -0.053 0.000 1.049 262 V CA 2.089 64.355 62.300 -0.056 0.000 1.024 262 V CB -0.680 31.110 31.823 -0.055 0.000 0.648 262 V HN 0.645 nan 8.190 nan 0.000 0.447 263 S N -0.387 115.271 115.700 -0.070 0.000 2.447 263 S HA -0.113 4.357 4.470 0.000 0.000 0.233 263 S C 1.689 176.263 174.600 -0.045 0.000 1.006 263 S CA 1.350 59.516 58.200 -0.057 0.000 0.957 263 S CB -0.513 62.645 63.200 -0.069 0.000 0.773 263 S HN 0.567 nan 8.310 nan 0.000 0.507 264 M N 0.686 120.257 119.600 -0.048 0.000 2.563 264 M HA 0.249 4.729 4.480 0.000 0.000 0.231 264 M C -0.213 176.072 176.300 -0.025 0.000 1.136 264 M CA 0.086 55.367 55.300 -0.033 0.000 1.026 264 M CB -0.073 32.508 32.600 -0.031 0.000 1.597 264 M HN 0.013 nan 8.290 nan 0.000 0.495 265 K N 0.520 120.904 120.400 -0.027 0.000 3.167 265 K HA -0.164 4.156 4.320 0.000 0.000 0.272 265 K C 0.356 176.945 176.600 -0.018 0.000 1.137 265 K CA 0.558 56.832 56.287 -0.021 0.000 0.800 265 K CB -1.879 30.611 32.500 -0.017 0.000 1.253 265 K HN 0.463 nan 8.250 nan 0.000 0.497 266 Q N -1.113 118.675 119.800 -0.020 0.000 2.378 266 Q HA 0.260 4.600 4.340 0.000 0.000 0.229 266 Q C 0.735 176.726 176.000 -0.014 0.000 0.882 266 Q CA 0.480 56.275 55.803 -0.014 0.000 0.936 266 Q CB 0.587 29.317 28.738 -0.013 0.000 1.092 266 Q HN 0.277 nan 8.270 nan 0.000 0.535 267 M N 0.484 120.071 119.600 -0.021 0.000 2.528 267 M HA 0.233 4.713 4.480 0.000 0.000 0.321 267 M C 0.837 177.126 176.300 -0.019 0.000 1.153 267 M CA -0.248 55.040 55.300 -0.020 0.000 0.951 267 M CB 1.850 34.434 32.600 -0.026 0.000 1.705 267 M HN -0.121 nan 8.290 nan 0.000 0.451 268 E N 1.814 122.005 120.200 -0.015 0.000 2.208 268 E HA -0.017 4.333 4.350 0.000 0.000 0.193 268 E C 0.315 176.906 176.600 -0.016 0.000 0.988 268 E CA 0.767 57.159 56.400 -0.014 0.000 0.828 268 E CB 0.509 30.202 29.700 -0.011 0.000 0.763 268 E HN 0.710 nan 8.360 nan 0.000 0.478 269 R N -2.439 118.050 120.500 -0.018 0.000 3.309 269 R HA 0.135 4.475 4.340 0.000 0.000 0.273 269 R C -1.686 174.602 176.300 -0.019 0.000 0.905 269 R CA -0.727 55.361 56.100 -0.019 0.000 0.799 269 R CB -0.330 29.960 30.300 -0.016 0.000 1.464 269 R HN -0.078 nan 8.270 nan 0.000 0.505 270 L N 2.093 123.305 121.223 -0.019 0.000 2.305 270 L HA 0.433 4.773 4.340 0.000 0.000 0.284 270 L C 0.825 177.686 176.870 -0.014 0.000 1.013 270 L CA -0.523 54.307 54.840 -0.016 0.000 0.819 270 L CB 1.619 43.669 42.059 -0.016 0.000 1.227 270 L HN 0.610 nan 8.230 nan 0.000 0.417 271 N N 2.715 121.407 118.700 -0.013 0.000 2.364 271 N HA -0.023 4.717 4.740 0.000 0.000 0.183 271 N C 0.712 176.212 175.510 -0.016 0.000 1.022 271 N CA 0.889 53.931 53.050 -0.014 0.000 0.883 271 N CB 0.011 38.489 38.487 -0.014 0.000 0.965 271 N HN 0.809 nan 8.380 nan 0.000 0.438 272 G N 1.480 110.271 108.800 -0.014 0.000 2.778 272 G HA2 -0.287 3.673 3.960 0.000 0.000 0.686 272 G HA3 -0.287 3.673 3.960 0.000 0.000 0.686 272 G C -0.171 174.713 174.900 -0.026 0.000 1.309 272 G CA -0.120 44.970 45.100 -0.016 0.000 0.904 272 G HN 0.319 nan 8.290 nan 0.000 0.593 273 M N 2.154 121.734 119.600 -0.033 0.000 2.261 273 M HA 0.182 4.662 4.480 0.000 0.000 0.350 273 M C 1.028 177.289 176.300 -0.066 0.000 1.343 273 M CA 0.200 55.466 55.300 -0.057 0.000 1.003 273 M CB 0.222 32.762 32.600 -0.100 0.000 1.848 273 M HN 0.695 nan 8.290 nan 0.000 0.456 274 R N 3.438 123.901 120.500 -0.062 0.000 2.603 274 R HA 0.582 4.922 4.340 0.000 0.000 0.225 274 R C 0.410 176.668 176.300 -0.069 0.000 1.300 274 R CA -0.125 55.940 56.100 -0.057 0.000 1.075 274 R CB -0.560 29.713 30.300 -0.044 0.000 1.663 274 R HN 0.923 nan 8.270 nan 0.000 0.546 275 G N 0.142 108.907 108.800 -0.058 0.000 2.716 275 G HA2 0.150 4.110 3.960 0.000 0.000 0.251 275 G HA3 0.150 4.110 3.960 0.000 0.000 0.251 275 G C -0.445 174.415 174.900 -0.066 0.000 1.224 275 G CA -0.536 44.528 45.100 -0.060 0.000 0.891 275 G HN 0.370 nan 8.290 nan 0.000 0.561 276 L N 0.464 121.648 121.223 -0.066 0.000 2.290 276 L HA 0.406 4.746 4.340 0.000 0.000 0.284 276 L C -0.791 176.044 176.870 -0.058 0.000 1.078 276 L CA -0.363 54.435 54.840 -0.069 0.000 0.815 276 L CB 0.978 42.994 42.059 -0.072 0.000 1.162 276 L HN 0.464 nan 8.230 nan 0.000 0.435 277 D N 5.132 125.496 120.400 -0.059 0.000 2.584 277 D HA 0.116 4.756 4.640 0.000 0.000 0.238 277 D C 0.765 177.032 176.300 -0.056 0.000 1.302 277 D CA -0.329 53.640 54.000 -0.052 0.000 0.884 277 D CB 0.817 41.591 40.800 -0.043 0.000 1.456 277 D HN 0.567 nan 8.370 nan 0.000 0.528 278 M N 0.660 120.222 119.600 -0.063 0.000 2.103 278 M HA -0.284 4.196 4.480 0.000 0.000 0.255 278 M C 1.937 178.203 176.300 -0.057 0.000 1.074 278 M CA 2.027 57.285 55.300 -0.069 0.000 1.090 278 M CB -0.126 32.426 32.600 -0.079 0.000 1.325 278 M HN 0.390 nan 8.290 nan 0.000 0.403 279 Q N -0.343 119.428 119.800 -0.047 0.000 2.135 279 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 279 Q C 2.201 178.181 176.000 -0.034 0.000 0.981 279 Q CA 2.031 57.812 55.803 -0.037 0.000 0.856 279 Q CB -0.124 28.596 28.738 -0.029 0.000 0.902 279 Q HN 0.674 nan 8.270 nan 0.000 0.425 280 S N -0.469 115.210 115.700 -0.035 0.000 2.470 280 S HA 0.176 4.646 4.470 0.000 0.000 0.222 280 S C 1.987 176.566 174.600 -0.035 0.000 1.024 280 S CA 0.330 58.511 58.200 -0.031 0.000 0.931 280 S CB 0.139 63.322 63.200 -0.028 0.000 0.791 280 S HN 0.341 nan 8.310 nan 0.000 0.513 281 A N 2.802 125.595 122.820 -0.043 0.000 1.832 281 A HA -0.088 4.232 4.320 0.000 0.000 0.214 281 A C 2.172 179.728 177.584 -0.047 0.000 1.200 281 A CA 1.472 53.480 52.037 -0.048 0.000 0.610 281 A CB -0.816 18.147 19.000 -0.060 0.000 0.842 281 A HN 0.563 nan 8.150 nan 0.000 0.444 282 E N -0.288 119.880 120.200 -0.053 0.000 2.085 282 E HA -0.239 4.111 4.350 0.000 0.000 0.194 282 E C 1.648 178.224 176.600 -0.041 0.000 0.994 282 E CA 1.405 57.773 56.400 -0.053 0.000 0.801 282 E CB -0.333 29.331 29.700 -0.059 0.000 0.743 282 E HN 0.577 nan 8.360 nan 0.000 0.453 283 D N 0.389 120.769 120.400 -0.034 0.000 2.117 283 D HA -0.128 4.512 4.640 0.000 0.000 0.197 283 D C 1.850 178.136 176.300 -0.023 0.000 0.987 283 D CA 1.461 55.445 54.000 -0.026 0.000 0.829 283 D CB -0.141 40.646 40.800 -0.022 0.000 0.961 283 D HN 0.196 nan 8.370 nan 0.000 0.460 284 A N 0.641 123.446 122.820 -0.025 0.000 1.845 284 A HA -0.146 4.174 4.320 0.000 0.000 0.215 284 A C 2.146 179.718 177.584 -0.019 0.000 1.195 284 A CA 0.894 52.919 52.037 -0.020 0.000 0.616 284 A CB -0.677 18.310 19.000 -0.022 0.000 0.832 284 A HN 0.129 nan 8.150 nan 0.000 0.443 285 I N 0.106 120.661 120.570 -0.025 0.000 2.151 285 I HA -0.220 3.950 4.170 0.000 0.000 0.243 285 I C 2.565 178.670 176.117 -0.021 0.000 1.080 285 I CA 1.403 62.689 61.300 -0.022 0.000 1.339 285 I CB -1.312 36.670 38.000 -0.031 0.000 1.039 285 I HN 0.146 nan 8.210 nan 0.000 0.409 286 V N 1.259 121.157 119.914 -0.027 0.000 2.244 286 V HA -0.238 3.882 4.120 0.000 0.000 0.244 286 V C 2.169 178.254 176.094 -0.015 0.000 1.042 286 V CA 1.796 64.080 62.300 -0.027 0.000 1.006 286 V CB -0.792 31.010 31.823 -0.035 0.000 0.641 286 V HN 0.401 nan 8.190 nan 0.000 0.446 287 N N 0.858 119.550 118.700 -0.013 0.000 2.364 287 N HA -0.101 4.639 4.740 0.000 0.000 0.183 287 N C 1.248 176.759 175.510 0.001 0.000 1.022 287 N CA 0.984 54.031 53.050 -0.006 0.000 0.883 287 N CB -0.344 38.138 38.487 -0.007 0.000 0.965 287 N HN 0.519 nan 8.380 nan 0.000 0.438 288 N N -0.055 118.645 118.700 -0.000 0.000 2.230 288 N HA 0.028 4.768 4.740 0.000 0.000 0.202 288 N C -0.363 175.153 175.510 0.009 0.000 1.119 288 N CA 0.119 53.172 53.050 0.004 0.000 0.851 288 N CB 0.514 39.001 38.487 0.000 0.000 0.990 288 N HN -0.014 nan 8.380 nan 0.000 0.497 289 T N 2.448 117.008 114.554 0.011 0.000 2.853 289 T HA 0.269 4.619 4.350 0.000 0.000 0.298 289 T C 0.549 175.265 174.700 0.027 0.000 0.978 289 T CA 0.251 62.361 62.100 0.017 0.000 1.152 289 T CB 0.422 69.299 68.868 0.016 0.000 0.914 289 T HN 0.399 nan 8.240 nan 0.000 0.539 290 R N 1.631 122.148 120.500 0.027 0.000 2.921 290 R HA 0.447 4.787 4.340 0.000 0.000 0.268 290 R C -1.245 175.072 176.300 0.027 0.000 1.008 290 R CA -1.059 55.059 56.100 0.030 0.000 0.876 290 R CB 0.667 30.982 30.300 0.025 0.000 1.395 290 R HN 0.433 nan 8.270 nan 0.000 0.443 291 E N 0.892 121.107 120.200 0.024 0.000 2.180 291 E HA 0.132 4.482 4.350 0.000 0.000 0.283 291 E C 0.289 176.898 176.600 0.016 0.000 1.061 291 E CA -0.387 56.025 56.400 0.021 0.000 0.861 291 E CB 0.555 30.265 29.700 0.016 0.000 1.056 291 E HN 0.488 nan 8.360 nan 0.000 0.407 292 I N 4.066 124.646 120.570 0.016 0.000 2.480 292 I HA -0.011 4.159 4.170 0.000 0.000 0.251 292 I C 0.715 176.837 176.117 0.009 0.000 1.124 292 I CA 0.748 62.055 61.300 0.011 0.000 1.444 292 I CB -0.122 37.885 38.000 0.011 0.000 1.098 292 I HN 0.289 nan 8.210 nan 0.000 0.428 293 V N 0.273 120.193 119.914 0.010 0.000 3.049 293 V HA 0.333 4.453 4.120 0.000 0.000 0.309 293 V C -2.546 173.551 176.094 0.005 0.000 1.148 293 V CA -1.741 60.564 62.300 0.008 0.000 0.990 293 V CB 1.949 33.778 31.823 0.009 0.000 1.039 293 V HN -0.092 nan 8.190 nan 0.000 0.430 294 P HA 0.208 nan 4.420 nan 0.000 0.260 294 P C 0.898 178.197 177.300 -0.003 0.000 1.185 294 P CA 1.881 64.974 63.100 -0.012 0.000 0.763 294 P CB 0.339 32.022 31.700 -0.028 0.000 0.776 295 G N 2.365 111.165 108.800 0.001 0.000 2.217 295 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 295 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 295 G C -0.316 174.602 174.900 0.031 0.000 0.990 295 G CA -0.156 44.951 45.100 0.013 0.000 0.627 295 G HN 0.575 nan 8.290 nan 0.000 0.522 296 L N 1.720 122.961 121.223 0.029 0.000 2.318 296 L HA 0.764 5.104 4.340 0.000 0.000 0.277 296 L C -0.206 176.686 176.870 0.037 0.000 1.008 296 L CA -1.088 53.775 54.840 0.038 0.000 0.846 296 L CB 1.027 43.108 42.059 0.036 0.000 1.220 296 L HN 0.161 nan 8.230 nan 0.000 0.423 297 I N 5.803 126.399 120.570 0.045 0.000 2.312 297 I HA 0.396 4.566 4.170 0.000 0.000 0.290 297 I C -0.576 175.567 176.117 0.044 0.000 1.008 297 I CA -0.728 60.597 61.300 0.042 0.000 1.226 297 I CB 1.576 39.605 38.000 0.048 0.000 1.371 297 I HN 0.241 nan 8.210 nan 0.000 0.468 298 V N 5.601 125.537 119.914 0.037 0.000 2.483 298 V HA 0.845 4.965 4.120 0.000 0.000 0.295 298 V C 0.505 176.617 176.094 0.030 0.000 1.035 298 V CA -0.330 61.991 62.300 0.036 0.000 0.896 298 V CB 1.345 33.186 31.823 0.031 0.000 0.986 298 V HN 0.930 nan 8.190 nan 0.000 0.447 299 G N 1.485 110.302 108.800 0.030 0.000 2.788 299 G HA2 0.785 4.745 3.960 0.000 0.000 0.293 299 G HA3 0.785 4.745 3.960 0.000 0.000 0.293 299 G C -0.046 174.865 174.900 0.017 0.000 1.392 299 G CA 0.110 45.222 45.100 0.020 0.000 0.810 299 G HN 1.467 nan 8.290 nan 0.000 0.508 300 G N -0.922 107.881 108.800 0.005 0.000 2.645 300 G HA2 -0.092 3.868 3.960 0.000 0.000 0.246 300 G HA3 -0.092 3.868 3.960 0.000 0.000 0.246 300 G C 0.990 175.895 174.900 0.008 0.000 1.322 300 G CA 0.402 45.503 45.100 0.003 0.000 0.898 300 G HN 0.824 nan 8.290 nan 0.000 0.573 301 M N 0.608 120.217 119.600 0.016 0.000 2.557 301 M HA 0.035 4.515 4.480 0.000 0.000 0.259 301 M C 2.160 178.498 176.300 0.063 0.000 1.086 301 M CA 1.729 57.056 55.300 0.045 0.000 1.096 301 M CB -1.050 31.605 32.600 0.091 0.000 1.424 301 M HN 0.774 nan 8.290 nan 0.000 0.488 302 E N 0.184 120.410 120.200 0.044 0.000 2.204 302 E HA -0.194 4.156 4.350 0.000 0.000 0.194 302 E C 1.859 178.482 176.600 0.039 0.000 0.989 302 E CA 0.635 57.064 56.400 0.049 0.000 0.824 302 E CB 0.070 29.799 29.700 0.048 0.000 0.756 302 E HN 0.318 nan 8.360 nan 0.000 0.477 303 L N 0.931 122.171 121.223 0.028 0.000 2.275 303 L HA -0.111 4.229 4.340 0.000 0.000 0.215 303 L C 2.195 179.072 176.870 0.012 0.000 1.119 303 L CA 1.874 56.724 54.840 0.017 0.000 0.790 303 L CB -0.391 41.675 42.059 0.012 0.000 0.919 303 L HN 0.148 nan 8.230 nan 0.000 0.443 304 S N -1.974 113.735 115.700 0.016 0.000 2.447 304 S HA -0.096 4.374 4.470 0.000 0.000 0.233 304 S C 1.715 176.317 174.600 0.004 0.000 1.006 304 S CA 0.704 58.906 58.200 0.004 0.000 0.957 304 S CB -0.436 62.763 63.200 -0.002 0.000 0.773 304 S HN 0.509 nan 8.310 nan 0.000 0.507 305 E N 1.284 121.495 120.200 0.018 0.000 2.072 305 E HA 0.096 4.446 4.350 0.000 0.000 0.190 305 E C 1.960 178.560 176.600 0.000 0.000 0.982 305 E CA 0.779 57.186 56.400 0.012 0.000 0.803 305 E CB -0.310 29.405 29.700 0.026 0.000 0.755 305 E HN 0.629 nan 8.360 nan 0.000 0.453 306 I N 0.947 121.517 120.570 0.001 0.000 2.617 306 I HA -0.161 4.009 4.170 0.000 0.000 0.256 306 I C 0.817 176.930 176.117 -0.006 0.000 1.167 306 I CA 1.029 62.326 61.300 -0.005 0.000 1.469 306 I CB 0.284 38.282 38.000 -0.004 0.000 1.098 306 I HN -0.156 nan 8.210 nan 0.000 0.436 307 D N 0.873 121.271 120.400 -0.005 0.000 2.367 307 D HA 0.147 4.787 4.640 0.000 0.000 0.207 307 D C 1.399 177.692 176.300 -0.011 0.000 1.034 307 D CA 1.006 55.001 54.000 -0.007 0.000 0.861 307 D CB 0.430 41.226 40.800 -0.006 0.000 0.943 307 D HN 0.436 nan 8.370 nan 0.000 0.515 308 G N 0.952 109.744 108.800 -0.013 0.000 2.198 308 G HA2 -0.165 3.795 3.960 0.000 0.000 0.257 308 G HA3 -0.165 3.795 3.960 0.000 0.000 0.257 308 G C 0.434 175.321 174.900 -0.022 0.000 1.042 308 G CA 0.306 45.395 45.100 -0.018 0.000 0.791 308 G HN 0.563 nan 8.290 nan 0.000 0.502 309 A N -0.263 122.543 122.820 -0.023 0.000 2.302 309 A HA 0.684 5.004 4.320 0.000 0.000 0.285 309 A C 0.732 178.292 177.584 -0.039 0.000 1.105 309 A CA -0.462 51.558 52.037 -0.028 0.000 0.816 309 A CB 0.459 19.444 19.000 -0.024 0.000 1.067 309 A HN 0.413 nan 8.150 nan 0.000 0.489 310 N N 0.546 119.221 118.700 -0.043 0.000 2.371 310 N HA 0.165 4.905 4.740 0.000 0.000 0.243 310 N C 0.162 175.633 175.510 -0.065 0.000 1.287 310 N CA 0.148 53.165 53.050 -0.054 0.000 0.911 310 N CB 0.550 39.007 38.487 -0.050 0.000 1.142 310 N HN 0.759 nan 8.380 nan 0.000 0.451 311 R N 0.013 120.463 120.500 -0.083 0.000 2.643 311 R HA 0.387 4.727 4.340 0.000 0.000 0.272 311 R C 0.964 177.206 176.300 -0.096 0.000 0.995 311 R CA -0.651 55.390 56.100 -0.099 0.000 1.032 311 R CB 0.832 31.047 30.300 -0.141 0.000 1.126 311 R HN 0.505 nan 8.270 nan 0.000 0.505 312 M N -0.415 119.120 119.600 -0.108 0.000 2.491 312 M HA 0.275 4.755 4.480 0.000 0.000 0.259 312 M C 0.613 176.832 176.300 -0.136 0.000 1.163 312 M CA 1.027 56.256 55.300 -0.118 0.000 1.109 312 M CB -0.444 32.078 32.600 -0.130 0.000 1.353 312 M HN 0.951 nan 8.290 nan 0.000 0.500 313 G N 2.474 111.185 108.800 -0.149 0.000 2.542 313 G HA2 -0.205 3.755 3.960 0.000 0.000 0.235 313 G HA3 -0.205 3.755 3.960 0.000 0.000 0.235 313 G C -2.376 172.385 174.900 -0.231 0.000 1.286 313 G CA -0.113 44.898 45.100 -0.148 0.000 0.904 313 G HN 0.384 nan 8.290 nan 0.000 0.577 314 P HA 0.211 nan 4.420 nan 0.000 0.271 314 P C 0.043 177.231 177.300 -0.187 0.000 1.601 314 P CA 1.603 64.601 63.100 -0.170 0.000 0.856 314 P CB -0.454 31.238 31.700 -0.014 0.000 1.820 315 T N -0.473 113.849 114.554 -0.387 0.000 2.928 315 T HA 0.468 4.818 4.350 0.000 0.000 0.296 315 T C -0.360 174.100 174.700 -0.400 0.000 1.000 315 T CA -0.507 61.459 62.100 -0.224 0.000 0.989 315 T CB 0.473 69.258 68.868 -0.139 0.000 1.005 315 T HN -0.184 nan 8.240 nan 0.000 0.442 316 F N 2.952 122.821 119.950 -0.134 0.000 2.647 316 F HA 0.351 4.878 4.527 0.000 0.000 0.300 316 F C 2.037 177.717 175.800 -0.200 0.000 1.106 316 F CA -0.501 57.388 58.000 -0.186 0.000 1.313 316 F CB 0.021 38.850 39.000 -0.285 0.000 1.007 316 F HN 0.730 nan 8.300 nan 0.000 0.536 317 G N 0.621 109.407 108.800 -0.024 0.000 2.433 317 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 317 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 317 G C 1.935 176.788 174.900 -0.078 0.000 1.186 317 G CA 1.005 46.073 45.100 -0.053 0.000 0.779 317 G HN 0.406 nan 8.290 nan 0.000 0.543 318 A N 0.664 123.436 122.820 -0.080 0.000 1.877 318 A HA -0.023 4.297 4.320 0.000 0.000 0.216 318 A C 2.445 179.976 177.584 -0.088 0.000 1.186 318 A CA 2.284 54.273 52.037 -0.080 0.000 0.620 318 A CB -0.416 18.538 19.000 -0.076 0.000 0.822 318 A HN 0.275 nan 8.150 nan 0.000 0.443 319 M N -0.107 119.446 119.600 -0.080 0.000 2.192 319 M HA -0.200 4.280 4.480 0.000 0.000 0.259 319 M C 2.359 178.597 176.300 -0.103 0.000 1.071 319 M CA 1.633 56.899 55.300 -0.057 0.000 1.082 319 M CB -1.743 30.858 32.600 0.002 0.000 1.373 319 M HN 0.517 nan 8.290 nan 0.000 0.408 320 A N 0.022 122.737 122.820 -0.175 0.000 1.872 320 A HA -0.034 4.286 4.320 0.000 0.000 0.214 320 A C 2.291 179.597 177.584 -0.463 0.000 1.187 320 A CA 1.030 52.829 52.037 -0.397 0.000 0.614 320 A CB -0.714 18.039 19.000 -0.411 0.000 0.826 320 A HN 0.477 nan 8.150 nan 0.000 0.442 321 L N -0.470 120.593 121.223 -0.267 0.000 2.240 321 L HA -0.067 4.273 4.340 0.000 0.000 0.211 321 L C 2.785 179.583 176.870 -0.120 0.000 1.106 321 L CA 1.188 55.917 54.840 -0.185 0.000 0.793 321 L CB -0.359 41.637 42.059 -0.104 0.000 0.927 321 L HN 0.510 nan 8.230 nan 0.000 0.446 322 S N 0.438 116.078 115.700 -0.100 0.000 2.383 322 S HA -0.102 4.368 4.470 0.000 0.000 0.227 322 S C 2.045 176.618 174.600 -0.045 0.000 1.026 322 S CA 1.302 59.470 58.200 -0.053 0.000 0.981 322 S CB -0.301 62.875 63.200 -0.040 0.000 0.818 322 S HN 0.472 nan 8.310 nan 0.000 0.472 323 G N 1.057 109.809 108.800 -0.080 0.000 2.421 323 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 323 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 323 G C 1.500 176.383 174.900 -0.029 0.000 1.171 323 G CA 1.087 46.157 45.100 -0.051 0.000 0.775 323 G HN 0.459 nan 8.290 nan 0.000 0.543 324 V N 1.143 121.003 119.914 -0.089 0.000 2.287 324 V HA -0.193 3.927 4.120 0.000 0.000 0.248 324 V C 2.704 178.825 176.094 0.044 0.000 1.053 324 V CA 2.427 64.726 62.300 -0.002 0.000 1.027 324 V CB -0.384 31.424 31.823 -0.025 0.000 0.646 324 V HN 0.441 nan 8.190 nan 0.000 0.447 325 K N 0.895 121.306 120.400 0.018 0.000 2.148 325 K HA -0.017 4.303 4.320 0.000 0.000 0.204 325 K C 2.012 178.669 176.600 0.096 0.000 1.050 325 K CA 1.562 57.885 56.287 0.061 0.000 0.942 325 K CB -0.577 31.937 32.500 0.023 0.000 0.724 325 K HN 0.371 nan 8.250 nan 0.000 0.446 326 A N 0.703 123.558 122.820 0.059 0.000 1.902 326 A HA -0.045 4.275 4.320 0.000 0.000 0.217 326 A C 2.397 180.025 177.584 0.073 0.000 1.181 326 A CA 1.942 54.014 52.037 0.059 0.000 0.623 326 A CB -1.092 17.934 19.000 0.043 0.000 0.818 326 A HN 0.431 nan 8.150 nan 0.000 0.443 327 A N -1.140 121.729 122.820 0.082 0.000 1.902 327 A HA -0.168 4.152 4.320 0.000 0.000 0.217 327 A C 2.025 179.667 177.584 0.096 0.000 1.181 327 A CA 2.106 54.190 52.037 0.078 0.000 0.623 327 A CB -0.852 18.199 19.000 0.085 0.000 0.818 327 A HN 0.730 nan 8.150 nan 0.000 0.443 328 H N -0.145 118.940 119.070 0.026 0.000 2.321 328 H HA -0.075 4.481 4.556 0.000 0.000 0.300 328 H C 1.961 177.306 175.328 0.029 0.000 1.087 328 H CA 1.894 57.957 56.048 0.025 0.000 1.319 328 H CB 0.073 29.851 29.762 0.026 0.000 1.379 328 H HN 0.376 nan 8.280 nan 0.000 0.501 329 E N 0.128 120.364 120.200 0.061 0.000 2.153 329 E HA -0.119 4.231 4.350 0.000 0.000 0.194 329 E C 2.342 178.943 176.600 0.002 0.000 0.988 329 E CA 0.816 57.221 56.400 0.009 0.000 0.811 329 E CB -0.425 29.305 29.700 0.050 0.000 0.746 329 E HN 0.598 nan 8.360 nan 0.000 0.466 330 A N 1.400 124.236 122.820 0.026 0.000 1.865 330 A HA -0.180 4.140 4.320 0.000 0.000 0.217 330 A C 2.340 179.954 177.584 0.051 0.000 1.191 330 A CA 1.385 53.452 52.037 0.051 0.000 0.623 330 A CB -0.765 18.260 19.000 0.042 0.000 0.826 330 A HN 0.190 nan 8.150 nan 0.000 0.444 331 I N -0.983 119.575 120.570 -0.020 0.000 2.208 331 I HA -0.283 3.887 4.170 0.000 0.000 0.245 331 I C 2.724 178.830 176.117 -0.018 0.000 1.097 331 I CA 1.822 63.101 61.300 -0.036 0.000 1.363 331 I CB -0.379 37.564 38.000 -0.095 0.000 1.051 331 I HN 0.381 nan 8.210 nan 0.000 0.413 332 R N 0.725 121.164 120.500 -0.101 0.000 2.091 332 R HA -0.148 4.192 4.340 0.000 0.000 0.238 332 R C 2.086 178.382 176.300 -0.007 0.000 1.136 332 R CA 1.561 57.611 56.100 -0.083 0.000 0.959 332 R CB -0.054 30.170 30.300 -0.126 0.000 0.856 332 R HN 0.198 nan 8.270 nan 0.000 0.437 333 V N 0.672 120.599 119.914 0.022 0.000 3.406 333 V HA -0.086 4.034 4.120 0.000 0.000 0.263 333 V C 1.558 177.685 176.094 0.055 0.000 1.172 333 V CA 0.522 62.839 62.300 0.029 0.000 1.140 333 V CB -0.402 31.435 31.823 0.023 0.000 0.784 333 V HN 0.268 nan 8.190 nan 0.000 0.467 334 F N 2.023 121.953 119.950 -0.033 0.000 2.025 334 F HA -0.259 4.268 4.527 0.000 0.000 0.297 334 F C 2.271 178.058 175.800 -0.021 0.000 1.132 334 F CA 2.334 60.320 58.000 -0.023 0.000 1.191 334 F CB -0.378 38.609 39.000 -0.022 0.000 0.963 334 F HN 0.260 nan 8.300 nan 0.000 0.481 335 D N 0.396 120.770 120.400 -0.043 0.000 2.116 335 D HA -0.228 4.412 4.640 0.000 0.000 0.193 335 D C 2.280 178.467 176.300 -0.188 0.000 0.998 335 D CA 1.719 55.636 54.000 -0.138 0.000 0.836 335 D CB -0.884 39.917 40.800 0.002 0.000 0.951 335 D HN 0.316 nan 8.370 nan 0.000 0.449 336 L N 1.492 122.643 121.223 -0.120 0.000 1.971 336 L HA -0.192 4.148 4.340 0.000 0.000 0.215 336 L C 2.142 178.923 176.870 -0.148 0.000 1.072 336 L CA 1.846 56.620 54.840 -0.109 0.000 0.758 336 L CB -0.447 41.569 42.059 -0.073 0.000 0.889 336 L HN -0.155 nan 8.230 nan 0.000 0.433 337 R N 0.102 120.500 120.500 -0.171 0.000 2.096 337 R HA -0.163 4.177 4.340 0.000 0.000 0.235 337 R C 2.230 178.389 176.300 -0.234 0.000 1.127 337 R CA 1.481 57.480 56.100 -0.170 0.000 0.968 337 R CB -0.986 29.236 30.300 -0.131 0.000 0.861 337 R HN 0.412 nan 8.270 nan 0.000 0.440 338 K N 1.164 121.319 120.400 -0.408 0.000 2.057 338 K HA -0.020 4.300 4.320 0.000 0.000 0.207 338 K C 1.880 178.339 176.600 -0.235 0.000 1.049 338 K CA 1.654 57.681 56.287 -0.434 0.000 0.931 338 K CB -0.385 31.650 32.500 -0.775 0.000 0.714 338 K HN 0.091 nan 8.250 nan 0.000 0.440 339 A N 0.536 123.238 122.820 -0.196 0.000 1.902 339 A HA -0.195 4.125 4.320 0.000 0.000 0.217 339 A C 2.109 179.636 177.584 -0.095 0.000 1.181 339 A CA 1.766 53.731 52.037 -0.120 0.000 0.623 339 A CB -0.572 18.370 19.000 -0.097 0.000 0.818 339 A HN 0.547 nan 8.150 nan 0.000 0.443 340 Q N -0.750 118.990 119.800 -0.100 0.000 2.123 340 Q HA -0.109 4.231 4.340 0.000 0.000 0.199 340 Q C 2.061 178.021 176.000 -0.066 0.000 0.966 340 Q CA 1.268 57.025 55.803 -0.076 0.000 0.845 340 Q CB -0.243 28.448 28.738 -0.078 0.000 0.907 340 Q HN 0.804 nan 8.270 nan 0.000 0.439 341 N N 0.270 118.921 118.700 -0.082 0.000 2.309 341 N HA -0.105 4.635 4.740 0.000 0.000 0.182 341 N C -0.049 175.430 175.510 -0.051 0.000 1.018 341 N CA 0.308 53.320 53.050 -0.063 0.000 0.876 341 N CB 0.364 38.807 38.487 -0.074 0.000 0.972 341 N HN 0.185 nan 8.380 nan 0.000 0.434 342 D N 0.000 120.365 120.400 -0.059 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 342 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683