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 1ddo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 R N 1.163 121.693 120.500 0.049 0.000 2.442 2 R HA 0.665 5.005 4.340 -0.000 0.000 0.291 2 R C -1.054 175.275 176.300 0.049 0.000 1.069 2 R CA -0.583 55.541 56.100 0.040 0.000 1.022 2 R CB 0.959 31.271 30.300 0.021 0.000 0.976 2 R HN 0.478 nan 8.270 nan 0.000 0.443 3 V N 3.645 123.577 119.914 0.031 0.000 2.656 3 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 3 V C -0.482 175.569 176.094 -0.071 0.000 1.051 3 V CA -0.846 61.464 62.300 0.016 0.000 0.893 3 V CB 2.328 34.153 31.823 0.004 0.000 0.999 3 V HN 0.438 nan 8.190 nan 0.000 0.426 4 V N 4.689 124.546 119.914 -0.095 0.000 2.483 4 V HA 0.476 4.596 4.120 -0.000 0.000 0.297 4 V C -0.503 175.510 176.094 -0.134 0.000 1.027 4 V CA -0.563 61.616 62.300 -0.200 0.000 0.855 4 V CB 2.238 33.896 31.823 -0.274 0.000 0.995 4 V HN 0.622 nan 8.190 nan 0.000 0.424 5 V N 6.495 126.314 119.914 -0.157 0.000 2.370 5 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 5 V C -0.010 176.064 176.094 -0.033 0.000 1.029 5 V CA -0.394 61.858 62.300 -0.079 0.000 0.870 5 V CB 1.612 33.377 31.823 -0.096 0.000 0.984 5 V HN 0.653 nan 8.190 nan 0.000 0.451 6 I N 4.805 125.402 120.570 0.045 0.000 2.297 6 I HA 0.722 4.892 4.170 -0.000 0.000 0.291 6 I C 0.702 176.871 176.117 0.086 0.000 1.033 6 I CA 0.075 61.432 61.300 0.096 0.000 1.253 6 I CB 1.140 39.233 38.000 0.154 0.000 1.396 6 I HN 0.869 nan 8.210 nan 0.000 0.476 7 G N 4.358 113.188 108.800 0.049 0.000 2.764 7 G HA2 0.214 4.174 3.960 -0.000 0.000 0.678 7 G HA3 0.214 4.174 3.960 -0.000 0.000 0.678 7 G C -0.579 174.337 174.900 0.026 0.000 1.341 7 G CA -0.282 44.841 45.100 0.038 0.000 0.836 7 G HN 0.823 nan 8.290 nan 0.000 0.632 8 A N 0.918 123.739 122.820 0.001 0.000 2.676 8 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 8 A C 1.213 178.892 177.584 0.157 0.000 1.132 8 A CA 1.122 53.239 52.037 0.132 0.000 0.972 8 A CB -0.070 19.071 19.000 0.236 0.000 1.197 8 A HN 2.088 nan 8.150 nan 0.000 0.524 9 G N -1.370 107.500 108.800 0.116 0.000 2.525 9 G HA2 0.368 4.328 3.960 -0.000 0.000 0.287 9 G HA3 0.368 4.328 3.960 -0.000 0.000 0.287 9 G C 1.150 176.094 174.900 0.074 0.000 1.350 9 G CA 0.370 45.539 45.100 0.116 0.000 1.039 9 G HN 0.482 nan 8.290 nan 0.000 0.513 10 V N 0.100 120.041 119.914 0.044 0.000 2.332 10 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 10 V C 2.669 178.765 176.094 0.004 0.000 1.055 10 V CA 1.771 64.066 62.300 -0.009 0.000 1.038 10 V CB -0.611 31.199 31.823 -0.022 0.000 0.651 10 V HN 0.532 nan 8.190 nan 0.000 0.450 11 I N 0.996 121.568 120.570 0.003 0.000 2.099 11 I HA -0.174 3.996 4.170 -0.000 0.000 0.239 11 I C 2.774 178.903 176.117 0.020 0.000 1.066 11 I CA 2.102 63.396 61.300 -0.011 0.000 1.324 11 I CB -2.223 35.766 38.000 -0.017 0.000 1.037 11 I HN 0.429 nan 8.210 nan 0.000 0.401 12 G N 1.507 110.335 108.800 0.046 0.000 2.459 12 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 12 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 12 G C 1.840 176.747 174.900 0.011 0.000 1.183 12 G CA 0.596 45.715 45.100 0.031 0.000 0.776 12 G HN 0.298 nan 8.290 nan 0.000 0.552 13 L N 0.999 122.246 121.223 0.039 0.000 2.013 13 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 13 L C 3.301 180.189 176.870 0.029 0.000 1.073 13 L CA 1.718 56.585 54.840 0.045 0.000 0.753 13 L CB -0.725 41.379 42.059 0.075 0.000 0.890 13 L HN 0.274 nan 8.230 nan 0.000 0.432 14 S N -0.653 115.074 115.700 0.046 0.000 2.353 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 14 S C 1.966 176.567 174.600 0.002 0.000 1.035 14 S CA 1.947 60.226 58.200 0.131 0.000 1.025 14 S CB -0.785 62.555 63.200 0.233 0.000 0.902 14 S HN 0.431 nan 8.310 nan 0.000 0.440 15 T N 2.855 117.376 114.554 -0.055 0.000 2.665 15 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 15 T C 2.194 176.833 174.700 -0.101 0.000 1.035 15 T CA 1.410 63.439 62.100 -0.119 0.000 1.151 15 T CB -0.791 68.021 68.868 -0.092 0.000 0.862 15 T HN 0.513 nan 8.240 nan 0.000 0.438 16 A N 1.584 124.362 122.820 -0.070 0.000 1.859 16 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 16 A C 2.326 179.891 177.584 -0.032 0.000 1.198 16 A CA 1.520 53.510 52.037 -0.078 0.000 0.629 16 A CB -1.114 17.827 19.000 -0.098 0.000 0.830 16 A HN 0.468 nan 8.150 nan 0.000 0.446 17 L N -0.601 120.620 121.223 -0.004 0.000 1.990 17 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 17 L C 2.767 179.681 176.870 0.072 0.000 1.072 17 L CA 2.384 57.250 54.840 0.043 0.000 0.755 17 L CB -0.640 41.484 42.059 0.109 0.000 0.889 17 L HN 0.638 nan 8.230 nan 0.000 0.432 18 C N 0.246 119.543 119.300 -0.005 0.000 2.413 18 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 18 C C 2.700 177.635 174.990 -0.091 0.000 1.248 18 C CA 0.956 59.907 59.018 -0.111 0.000 1.742 18 C CB -0.857 26.621 27.740 -0.436 0.000 2.017 18 C HN 0.528 nan 8.230 nan 0.000 0.481 19 I N -0.534 119.980 120.570 -0.092 0.000 2.202 19 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 19 I C 2.735 178.861 176.117 0.014 0.000 1.091 19 I CA 1.848 63.101 61.300 -0.079 0.000 1.368 19 I CB -0.884 36.937 38.000 -0.299 0.000 1.058 19 I HN 0.528 nan 8.210 nan 0.000 0.410 20 H N 1.151 120.182 119.070 -0.065 0.000 2.387 20 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 20 H C 2.037 177.382 175.328 0.029 0.000 1.099 20 H CA 1.942 57.992 56.048 0.004 0.000 1.315 20 H CB 0.131 29.884 29.762 -0.015 0.000 1.380 20 H HN 0.402 nan 8.280 nan 0.000 0.513 21 E N -0.195 120.128 120.200 0.205 0.000 2.031 21 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 21 E C 2.462 179.051 176.600 -0.019 0.000 0.994 21 E CA 0.446 56.941 56.400 0.158 0.000 0.800 21 E CB 0.088 29.885 29.700 0.161 0.000 0.752 21 E HN 0.089 nan 8.360 nan 0.000 0.447 22 R N -0.107 120.278 120.500 -0.191 0.000 2.189 22 R HA -0.131 4.208 4.340 -0.000 0.000 0.223 22 R C 1.331 177.210 176.300 -0.702 0.000 1.092 22 R CA 1.423 57.213 56.100 -0.516 0.000 0.989 22 R CB -0.202 29.628 30.300 -0.785 0.000 0.876 22 R HN 0.331 nan 8.270 nan 0.000 0.457 23 Y N -2.254 118.038 120.300 -0.013 0.000 2.539 23 Y HA 0.140 4.690 4.550 -0.000 0.000 0.284 23 Y C 2.117 177.964 175.900 -0.088 0.000 1.134 23 Y CA 0.185 58.267 58.100 -0.031 0.000 1.251 23 Y CB -0.856 37.634 38.460 0.050 0.000 1.260 23 Y HN 0.152 nan 8.280 nan 0.000 0.528 24 H N 0.898 119.844 119.070 -0.206 0.000 2.554 24 H HA -0.136 4.420 4.556 -0.000 0.000 0.292 24 H C 1.586 176.885 175.328 -0.048 0.000 1.066 24 H CA 1.375 57.297 56.048 -0.211 0.000 1.206 24 H CB 0.344 29.833 29.762 -0.455 0.000 1.351 24 H HN 0.503 nan 8.280 nan 0.000 0.598 25 S N -1.500 114.178 115.700 -0.036 0.000 2.510 25 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 25 S C 2.085 176.675 174.600 -0.017 0.000 1.066 25 S CA 0.405 58.590 58.200 -0.026 0.000 0.941 25 S CB -0.390 62.822 63.200 0.019 0.000 0.829 25 S HN 0.107 nan 8.310 nan 0.000 0.530 26 V N 1.955 121.903 119.914 0.056 0.000 3.141 26 V HA 0.276 4.396 4.120 -0.000 0.000 0.265 26 V C 0.394 176.514 176.094 0.043 0.000 1.126 26 V CA 0.886 63.240 62.300 0.091 0.000 1.141 26 V CB -0.950 31.005 31.823 0.220 0.000 0.743 26 V HN 0.441 nan 8.190 nan 0.000 0.492 27 L N -0.492 120.726 121.223 -0.008 0.000 2.441 27 L HA 0.335 4.675 4.340 -0.000 0.000 0.270 27 L C 0.802 177.571 176.870 -0.169 0.000 0.973 27 L CA -0.362 54.445 54.840 -0.054 0.000 0.842 27 L CB 2.125 44.175 42.059 -0.015 0.000 1.239 27 L HN 0.008 nan 8.230 nan 0.000 0.406 28 Q N 2.513 122.230 119.800 -0.138 0.000 1.985 28 Q HA -0.072 4.268 4.340 -0.000 0.000 0.207 28 Q C -1.492 174.386 176.000 -0.203 0.000 0.996 28 Q CA 1.154 56.851 55.803 -0.177 0.000 0.851 28 Q CB -0.738 27.954 28.738 -0.077 0.000 0.921 28 Q HN 0.444 nan 8.270 nan 0.000 0.418 29 P HA 0.209 nan 4.420 nan 0.000 0.295 29 P C -1.350 175.970 177.300 0.033 0.000 1.354 29 P CA -0.001 63.104 63.100 0.008 0.000 0.814 29 P CB 0.938 32.654 31.700 0.026 0.000 0.935 30 L N 3.667 124.967 121.223 0.128 0.000 2.454 30 L HA 0.385 4.725 4.340 -0.000 0.000 0.258 30 L C -0.708 176.280 176.870 0.197 0.000 1.025 30 L CA -0.173 54.763 54.840 0.160 0.000 0.901 30 L CB 0.848 42.991 42.059 0.141 0.000 1.210 30 L HN 0.212 nan 8.230 nan 0.000 0.457 31 D N 3.521 123.999 120.400 0.130 0.000 2.380 31 D HA 0.275 4.914 4.640 -0.000 0.000 0.230 31 D C -0.883 175.456 176.300 0.066 0.000 1.154 31 D CA 0.073 54.134 54.000 0.103 0.000 0.859 31 D CB 1.250 42.100 40.800 0.083 0.000 1.045 31 D HN 0.230 nan 8.370 nan 0.000 0.495 32 V N 4.294 124.251 119.914 0.070 0.000 2.513 32 V HA 0.447 4.567 4.120 -0.000 0.000 0.299 32 V C 0.291 176.373 176.094 -0.020 0.000 1.035 32 V CA -0.636 61.670 62.300 0.010 0.000 0.889 32 V CB 2.014 33.849 31.823 0.019 0.000 0.988 32 V HN 0.349 nan 8.190 nan 0.000 0.440 33 K N 2.601 122.949 120.400 -0.086 0.000 2.482 33 K HA 0.818 5.138 4.320 -0.000 0.000 0.257 33 K C -1.788 174.690 176.600 -0.202 0.000 0.969 33 K CA -0.812 55.441 56.287 -0.056 0.000 0.842 33 K CB 2.891 35.392 32.500 0.003 0.000 1.359 33 K HN 0.377 nan 8.250 nan 0.000 0.441 34 V N 2.696 122.521 119.914 -0.147 0.000 2.483 34 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 34 V C -1.440 174.812 176.094 0.264 0.000 1.027 34 V CA -0.836 61.370 62.300 -0.157 0.000 0.855 34 V CB 1.061 32.566 31.823 -0.531 0.000 0.995 34 V HN 0.567 nan 8.190 nan 0.000 0.424 35 Y N 2.728 123.096 120.300 0.113 0.000 2.377 35 Y HA 0.864 5.414 4.550 -0.000 0.000 0.339 35 Y C 0.349 176.252 175.900 0.006 0.000 1.011 35 Y CA -1.472 56.715 58.100 0.145 0.000 1.093 35 Y CB 2.029 40.537 38.460 0.080 0.000 1.201 35 Y HN 0.761 nan 8.280 nan 0.000 0.455 36 A N 1.889 124.742 122.820 0.056 0.000 2.577 36 A HA 0.432 4.752 4.320 -0.000 0.000 0.297 36 A C -0.200 177.161 177.584 -0.372 0.000 1.060 36 A CA -0.654 51.197 52.037 -0.310 0.000 0.697 36 A CB 0.929 19.504 19.000 -0.708 0.000 1.281 36 A HN 0.646 nan 8.150 nan 0.000 0.402 37 D N 0.619 120.838 120.400 -0.301 0.000 2.348 37 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 37 D C 0.418 176.559 176.300 -0.266 0.000 0.998 37 D CA 0.607 54.463 54.000 -0.239 0.000 0.873 37 D CB 0.250 40.911 40.800 -0.231 0.000 0.925 37 D HN 0.505 nan 8.370 nan 0.000 0.524 38 R N -0.860 119.420 120.500 -0.366 0.000 2.651 38 R HA 0.558 4.898 4.340 -0.000 0.000 0.278 38 R C -1.400 174.713 176.300 -0.313 0.000 1.010 38 R CA -0.693 55.280 56.100 -0.211 0.000 0.896 38 R CB 1.596 31.835 30.300 -0.101 0.000 1.211 38 R HN -0.108 nan 8.270 nan 0.000 0.456 39 F N -0.660 119.383 119.950 0.157 0.000 2.629 39 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 39 F C 0.797 176.737 175.800 0.234 0.000 1.081 39 F CA -0.721 57.386 58.000 0.178 0.000 0.954 39 F CB 2.097 41.181 39.000 0.141 0.000 1.337 39 F HN 0.336 nan 8.300 nan 0.000 0.474 40 T N 2.928 117.704 114.554 0.368 0.000 2.937 40 T HA 0.113 4.463 4.350 -0.000 0.000 0.316 40 T C -1.602 173.217 174.700 0.199 0.000 1.079 40 T CA -0.954 61.271 62.100 0.208 0.000 1.131 40 T CB 0.597 69.538 68.868 0.122 0.000 1.000 40 T HN 0.413 nan 8.240 nan 0.000 0.549 41 P HA 0.154 nan 4.420 nan 0.000 0.256 41 P C 0.367 177.534 177.300 -0.223 0.000 1.335 41 P CA 0.206 63.208 63.100 -0.163 0.000 0.808 41 P CB -0.372 31.109 31.700 -0.364 0.000 1.305 42 F N 0.151 120.167 119.950 0.109 0.000 2.797 42 F HA 0.048 4.574 4.527 -0.000 0.000 0.302 42 F C 1.887 177.755 175.800 0.113 0.000 1.130 42 F CA 0.184 58.245 58.000 0.102 0.000 1.387 42 F CB -0.951 38.098 39.000 0.082 0.000 1.107 42 F HN -0.062 nan 8.300 nan 0.000 0.577 43 T N -3.160 111.543 114.554 0.249 0.000 2.770 43 T HA 0.117 4.467 4.350 -0.000 0.000 0.281 43 T C 1.493 176.319 174.700 0.210 0.000 0.981 43 T CA -0.102 62.144 62.100 0.242 0.000 0.955 43 T CB 1.090 70.075 68.868 0.195 0.000 1.060 43 T HN 0.009 nan 8.240 nan 0.000 0.531 44 T N 0.818 115.513 114.554 0.235 0.000 2.777 44 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 44 T C 2.181 176.917 174.700 0.061 0.000 1.040 44 T CA 1.750 63.926 62.100 0.127 0.000 1.141 44 T CB -0.965 67.950 68.868 0.079 0.000 0.868 44 T HN 0.784 nan 8.240 nan 0.000 0.444 45 T N 2.543 117.142 114.554 0.075 0.000 2.653 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 45 T C 1.592 176.303 174.700 0.017 0.000 1.035 45 T CA 1.531 63.656 62.100 0.043 0.000 1.154 45 T CB -0.647 68.258 68.868 0.062 0.000 0.862 45 T HN 0.469 nan 8.240 nan 0.000 0.441 46 D N 0.409 120.824 120.400 0.026 0.000 2.315 46 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 46 D C 1.768 178.009 176.300 -0.097 0.000 0.977 46 D CA 0.748 54.732 54.000 -0.028 0.000 0.894 46 D CB 0.009 40.793 40.800 -0.027 0.000 0.910 46 D HN 0.293 nan 8.370 nan 0.000 0.490 47 V N 0.764 120.633 119.914 -0.074 0.000 3.307 47 V HA 0.091 4.211 4.120 -0.000 0.000 0.253 47 V C 1.063 177.095 176.094 -0.103 0.000 1.149 47 V CA 0.152 62.377 62.300 -0.125 0.000 1.112 47 V CB 0.143 31.931 31.823 -0.057 0.000 0.777 47 V HN 0.091 nan 8.190 nan 0.000 0.464 48 A N 0.470 123.252 122.820 -0.064 0.000 2.524 48 A HA 0.484 4.804 4.320 -0.000 0.000 0.250 48 A C 1.781 179.332 177.584 -0.055 0.000 1.078 48 A CA 0.609 52.618 52.037 -0.047 0.000 0.761 48 A CB 0.276 19.255 19.000 -0.034 0.000 1.012 48 A HN 0.547 nan 8.150 nan 0.000 0.500 49 A N 2.700 125.501 122.820 -0.032 0.000 1.915 49 A HA 0.148 4.468 4.320 -0.000 0.000 0.220 49 A C 2.215 179.766 177.584 -0.054 0.000 1.198 49 A CA 2.399 54.420 52.037 -0.025 0.000 0.647 49 A CB -1.041 17.963 19.000 0.007 0.000 0.825 49 A HN 2.765 nan 8.150 nan 0.000 0.456 50 G N -2.907 105.856 108.800 -0.061 0.000 2.157 50 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.239 50 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.239 50 G C 0.059 174.925 174.900 -0.058 0.000 0.982 50 G CA 0.297 45.362 45.100 -0.058 0.000 0.650 50 G HN 1.332 nan 8.290 nan 0.000 0.527 51 L N 0.330 121.491 121.223 -0.102 0.000 2.349 51 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 51 L C 0.303 177.134 176.870 -0.065 0.000 1.115 51 L CA -1.513 53.253 54.840 -0.123 0.000 0.820 51 L CB 0.562 42.443 42.059 -0.297 0.000 1.135 51 L HN 0.214 nan 8.230 nan 0.000 0.445 52 W N 7.038 128.242 121.300 -0.159 0.000 2.387 52 W HA 0.497 5.157 4.660 -0.000 0.000 0.310 52 W C -0.524 175.829 176.519 -0.276 0.000 1.181 52 W CA -0.104 57.177 57.345 -0.107 0.000 1.333 52 W CB 0.210 29.707 29.460 0.062 0.000 1.286 52 W HN 0.709 nan 8.180 nan 0.000 0.455 53 Q N 7.468 126.874 119.800 -0.657 0.000 2.548 53 Q HA 0.225 4.565 4.340 -0.000 0.000 0.232 53 Q C -2.701 172.717 176.000 -0.971 0.000 0.838 53 Q CA -1.255 53.984 55.803 -0.940 0.000 1.032 53 Q CB 1.645 29.974 28.738 -0.682 0.000 1.548 53 Q HN 0.178 nan 8.270 nan 0.000 0.479 54 P HA 0.152 nan 4.420 nan 0.000 0.286 54 P C -1.199 176.012 177.300 -0.148 0.000 1.293 54 P CA -0.100 62.678 63.100 -0.537 0.000 0.770 54 P CB 0.336 31.756 31.700 -0.467 0.000 1.206 55 Y N -1.744 118.560 120.300 0.006 0.000 2.307 55 Y HA 0.189 4.739 4.550 -0.000 0.000 0.324 55 Y C 2.209 178.401 175.900 0.486 0.000 1.238 55 Y CA -0.436 57.796 58.100 0.221 0.000 1.280 55 Y CB -0.575 37.975 38.460 0.151 0.000 1.248 55 Y HN 0.309 nan 8.280 nan 0.000 0.508 56 T N -0.259 114.706 114.554 0.686 0.000 2.849 56 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 56 T C 0.516 175.438 174.700 0.370 0.000 1.066 56 T CA 1.130 63.533 62.100 0.506 0.000 1.130 56 T CB -0.479 68.683 68.868 0.491 0.000 0.864 56 T HN 0.536 nan 8.240 nan 0.000 0.481 57 S N 2.754 118.651 115.700 0.328 0.000 2.488 57 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 57 S C 0.046 174.746 174.600 0.167 0.000 1.259 57 S CA -0.495 57.816 58.200 0.184 0.000 1.061 57 S CB 0.624 63.881 63.200 0.094 0.000 0.910 57 S HN 0.537 nan 8.310 nan 0.000 0.491 58 E N 3.902 124.129 120.200 0.046 0.000 2.508 58 E HA -0.037 4.313 4.350 -0.000 0.000 0.266 58 E C -1.909 174.512 176.600 -0.299 0.000 1.010 58 E CA -0.700 55.522 56.400 -0.296 0.000 0.955 58 E CB -0.157 29.384 29.700 -0.265 0.000 0.946 58 E HN 0.382 nan 8.360 nan 0.000 0.454 59 P HA -0.052 nan 4.420 nan 0.000 0.269 59 P C 0.263 177.450 177.300 -0.188 0.000 1.215 59 P CA 0.073 63.020 63.100 -0.254 0.000 0.780 59 P CB 0.932 32.475 31.700 -0.261 0.000 0.898 60 S N 0.668 116.288 115.700 -0.133 0.000 2.555 60 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 60 S C 0.762 175.298 174.600 -0.106 0.000 0.978 60 S CA 0.296 58.433 58.200 -0.104 0.000 0.934 60 S CB -0.736 62.418 63.200 -0.077 0.000 0.766 60 S HN 0.578 nan 8.310 nan 0.000 0.533 61 N N -0.113 118.509 118.700 -0.131 0.000 2.229 61 N HA 0.411 5.151 4.740 -0.000 0.000 0.298 61 N C -2.451 172.935 175.510 -0.207 0.000 1.114 61 N CA -2.097 50.860 53.050 -0.155 0.000 0.776 61 N CB 2.192 40.589 38.487 -0.149 0.000 1.501 61 N HN -0.150 nan 8.380 nan 0.000 0.474 62 P HA -0.039 nan 4.420 nan 0.000 0.219 62 P C 0.780 177.907 177.300 -0.289 0.000 1.154 62 P CA 1.102 64.070 63.100 -0.220 0.000 0.826 62 P CB 0.710 32.309 31.700 -0.168 0.000 0.795 63 Q N 0.420 119.972 119.800 -0.413 0.000 2.197 63 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 63 Q C 2.193 177.598 176.000 -0.991 0.000 0.993 63 Q CA 1.640 56.974 55.803 -0.781 0.000 0.883 63 Q CB -0.478 27.662 28.738 -0.996 0.000 0.916 63 Q HN 0.455 nan 8.270 nan 0.000 0.418 64 E N 0.271 120.124 120.200 -0.578 0.000 2.038 64 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 64 E C 2.038 178.686 176.600 0.081 0.000 1.000 64 E CA 1.114 57.450 56.400 -0.107 0.000 0.803 64 E CB -0.202 29.532 29.700 0.058 0.000 0.750 64 E HN 0.408 nan 8.360 nan 0.000 0.448 65 A N 1.838 124.658 122.820 0.001 0.000 1.902 65 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 65 A C 1.858 179.580 177.584 0.230 0.000 1.181 65 A CA 1.526 53.696 52.037 0.223 0.000 0.623 65 A CB -0.477 18.585 19.000 0.105 0.000 0.818 65 A HN 0.148 nan 8.150 nan 0.000 0.443 66 N N -0.641 118.084 118.700 0.042 0.000 2.166 66 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 66 N C 1.449 177.135 175.510 0.292 0.000 1.019 66 N CA 1.354 54.470 53.050 0.111 0.000 0.856 66 N CB -0.472 38.015 38.487 0.000 0.000 0.993 66 N HN 0.702 nan 8.380 nan 0.000 0.426 67 W N 2.096 123.517 121.300 0.202 0.000 2.338 67 W HA 0.011 4.671 4.660 -0.000 0.000 0.304 67 W C 1.978 178.673 176.519 0.292 0.000 1.212 67 W CA 0.391 57.863 57.345 0.211 0.000 1.264 67 W CB -1.270 28.301 29.460 0.186 0.000 1.142 67 W HN 0.139 nan 8.180 nan 0.000 0.512 68 N N 0.251 119.288 118.700 0.561 0.000 2.069 68 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 68 N C 1.726 177.668 175.510 0.720 0.000 1.031 68 N CA 1.772 55.161 53.050 0.565 0.000 0.852 68 N CB -0.944 37.804 38.487 0.436 0.000 1.018 68 N HN 0.339 nan 8.380 nan 0.000 0.423 69 Q N 0.879 121.011 119.800 0.552 0.000 2.050 69 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 69 Q C 1.914 178.165 176.000 0.419 0.000 0.980 69 Q CA 1.479 57.552 55.803 0.450 0.000 0.840 69 Q CB 0.027 28.952 28.738 0.312 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.424 70 Q N -0.736 119.306 119.800 0.402 0.000 2.112 70 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 70 Q C 2.093 178.341 176.000 0.414 0.000 0.987 70 Q CA 1.872 57.904 55.803 0.381 0.000 0.858 70 Q CB -0.188 28.784 28.738 0.390 0.000 0.905 70 Q HN 0.386 nan 8.270 nan 0.000 0.420 71 T N 0.959 115.795 114.554 0.470 0.000 2.708 71 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 71 T C 1.382 176.308 174.700 0.376 0.000 1.037 71 T CA 1.200 63.565 62.100 0.442 0.000 1.146 71 T CB -0.444 68.717 68.868 0.488 0.000 0.865 71 T HN 0.248 nan 8.240 nan 0.000 0.435 72 F N 2.940 123.020 119.950 0.216 0.000 2.126 72 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 72 F C 2.082 177.785 175.800 -0.161 0.000 1.096 72 F CA 1.249 59.065 58.000 -0.305 0.000 1.255 72 F CB -0.343 38.210 39.000 -0.745 0.000 0.997 72 F HN 0.088 nan 8.300 nan 0.000 0.479 73 N N -0.453 118.336 118.700 0.148 0.000 2.106 73 N HA -0.256 4.484 4.740 -0.000 0.000 0.188 73 N C 1.815 177.318 175.510 -0.013 0.000 1.029 73 N CA 1.715 54.797 53.050 0.053 0.000 0.848 73 N CB -1.350 37.225 38.487 0.147 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 Y N 2.030 122.279 120.300 -0.085 0.000 2.151 74 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 74 Y C 2.107 177.919 175.900 -0.147 0.000 1.166 74 Y CA 1.475 59.464 58.100 -0.185 0.000 1.163 74 Y CB -0.444 37.713 38.460 -0.505 0.000 0.974 74 Y HN -0.014 nan 8.280 nan 0.000 0.511 75 L N -0.532 120.573 121.223 -0.197 0.000 1.988 75 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 75 L C 2.631 179.257 176.870 -0.407 0.000 1.071 75 L CA 1.381 55.982 54.840 -0.399 0.000 0.744 75 L CB -0.964 40.866 42.059 -0.383 0.000 0.893 75 L HN 0.293 nan 8.230 nan 0.000 0.433 76 L N 0.343 121.245 121.223 -0.536 0.000 2.064 76 L HA -0.304 4.035 4.340 -0.000 0.000 0.216 76 L C 2.957 179.661 176.870 -0.277 0.000 1.077 76 L CA 2.091 56.660 54.840 -0.451 0.000 0.766 76 L CB -0.429 41.381 42.059 -0.414 0.000 0.890 76 L HN 0.518 nan 8.230 nan 0.000 0.435 77 S N -1.717 113.836 115.700 -0.245 0.000 2.419 77 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 77 S C 1.481 175.874 174.600 -0.344 0.000 1.019 77 S CA 1.471 59.514 58.200 -0.261 0.000 0.982 77 S CB -0.675 62.353 63.200 -0.286 0.000 0.789 77 S HN 0.579 nan 8.310 nan 0.000 0.490 78 H N 0.250 119.094 119.070 -0.376 0.000 2.539 78 H HA 0.399 4.955 4.556 -0.000 0.000 0.267 78 H C -0.081 175.076 175.328 -0.284 0.000 0.982 78 H CA -0.154 55.680 56.048 -0.357 0.000 1.146 78 H CB 0.037 29.501 29.762 -0.496 0.000 1.382 78 H HN 0.327 nan 8.280 nan 0.000 0.577 79 I N 1.213 121.685 120.570 -0.164 0.000 2.347 79 I HA 0.178 4.348 4.170 -0.000 0.000 0.294 79 I C 1.275 177.318 176.117 -0.123 0.000 1.090 79 I CA 0.655 61.863 61.300 -0.152 0.000 1.314 79 I CB 0.218 38.115 38.000 -0.171 0.000 1.423 79 I HN 0.561 nan 8.210 nan 0.000 0.503 80 G N 4.752 113.490 108.800 -0.102 0.000 2.705 80 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G C 0.455 175.310 174.900 -0.074 0.000 1.015 80 G CA 0.103 45.154 45.100 -0.082 0.000 0.743 80 G HN 0.610 nan 8.290 nan 0.000 0.476 81 S N 1.873 117.522 115.700 -0.086 0.000 2.572 81 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 81 S C -0.521 174.047 174.600 -0.053 0.000 1.341 81 S CA -0.042 58.119 58.200 -0.065 0.000 1.043 81 S CB 1.409 64.573 63.200 -0.061 0.000 0.887 81 S HN 0.093 nan 8.310 nan 0.000 0.516 82 P HA 0.070 nan 4.420 nan 0.000 0.239 82 P C 0.329 177.615 177.300 -0.024 0.000 1.184 82 P CA 0.607 63.692 63.100 -0.026 0.000 0.760 82 P CB -0.022 31.672 31.700 -0.010 0.000 0.884 83 N N -0.464 118.219 118.700 -0.028 0.000 2.368 83 N HA 0.074 4.814 4.740 -0.000 0.000 0.178 83 N C 1.698 177.130 175.510 -0.129 0.000 1.076 83 N CA 0.653 53.683 53.050 -0.033 0.000 0.889 83 N CB -0.230 38.282 38.487 0.042 0.000 1.040 83 N HN -0.009 nan 8.380 nan 0.000 0.463 84 A N 1.660 124.383 122.820 -0.161 0.000 1.944 84 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 84 A C 2.273 179.716 177.584 -0.235 0.000 1.237 84 A CA 2.496 54.389 52.037 -0.241 0.000 0.668 84 A CB -0.815 18.073 19.000 -0.187 0.000 0.830 84 A HN 0.344 nan 8.150 nan 0.000 0.471 85 A N -1.326 121.403 122.820 -0.151 0.000 2.072 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 85 A C 1.801 179.316 177.584 -0.114 0.000 1.156 85 A CA 1.175 53.134 52.037 -0.129 0.000 0.701 85 A CB -0.388 18.561 19.000 -0.085 0.000 0.816 85 A HN 0.560 nan 8.150 nan 0.000 0.458 86 N N -0.676 117.965 118.700 -0.100 0.000 2.396 86 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 86 N C 1.441 176.895 175.510 -0.093 0.000 1.028 86 N CA 0.980 54.006 53.050 -0.040 0.000 0.893 86 N CB -0.220 38.284 38.487 0.028 0.000 0.967 86 N HN 0.584 nan 8.380 nan 0.000 0.440 87 M N -0.356 119.056 119.600 -0.313 0.000 2.618 87 M HA 0.088 4.567 4.480 -0.000 0.000 0.240 87 M C 0.485 176.585 176.300 -0.333 0.000 1.123 87 M CA 0.367 55.293 55.300 -0.624 0.000 1.060 87 M CB 0.243 32.215 32.600 -1.047 0.000 1.535 87 M HN 0.212 nan 8.290 nan 0.000 0.507 88 G N 1.466 110.137 108.800 -0.215 0.000 2.132 88 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G C -0.221 174.547 174.900 -0.220 0.000 0.989 88 G CA -0.044 44.960 45.100 -0.160 0.000 0.676 88 G HN 0.452 nan 8.290 nan 0.000 0.522 89 L N 1.348 122.405 121.223 -0.276 0.000 2.325 89 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 89 L C 0.467 177.219 176.870 -0.196 0.000 1.023 89 L CA 0.241 54.916 54.840 -0.276 0.000 0.811 89 L CB 1.993 43.825 42.059 -0.378 0.000 1.249 89 L HN 0.518 nan 8.230 nan 0.000 0.431 90 T N 1.029 115.487 114.554 -0.159 0.000 2.977 90 T HA 0.420 4.770 4.350 -0.000 0.000 0.345 90 T C -2.949 171.697 174.700 -0.090 0.000 1.562 90 T CA -1.326 60.704 62.100 -0.116 0.000 1.090 90 T CB 1.728 70.548 68.868 -0.081 0.000 1.383 90 T HN 0.183 nan 8.240 nan 0.000 0.484 91 P HA 0.592 nan 4.420 nan 0.000 0.274 91 P C -1.047 176.252 177.300 -0.002 0.000 1.237 91 P CA -0.526 62.549 63.100 -0.043 0.000 0.793 91 P CB 0.750 32.426 31.700 -0.041 0.000 0.977 92 V N 1.002 120.942 119.914 0.044 0.000 2.932 92 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 92 V C -0.359 175.759 176.094 0.040 0.000 1.147 92 V CA -0.524 61.815 62.300 0.065 0.000 0.951 92 V CB 2.247 34.183 31.823 0.190 0.000 1.031 92 V HN 0.404 nan 8.190 nan 0.000 0.426 93 S N 1.086 116.697 115.700 -0.148 0.000 2.621 93 S HA 1.004 5.473 4.470 -0.000 0.000 0.302 93 S C 0.165 174.112 174.600 -1.087 0.000 1.093 93 S CA -0.004 57.933 58.200 -0.439 0.000 1.017 93 S CB 1.996 65.053 63.200 -0.237 0.000 1.077 93 S HN 1.457 nan 8.310 nan 0.000 0.517 94 G N 0.343 108.047 108.800 -1.827 0.000 2.356 94 G HA2 0.485 4.445 3.960 -0.000 0.000 0.294 94 G HA3 0.485 4.445 3.960 -0.000 0.000 0.294 94 G C -2.428 171.503 174.900 -1.614 0.000 1.423 94 G CA -0.746 43.016 45.100 -2.230 0.000 0.806 94 G HN 0.474 nan 8.290 nan 0.000 0.527 95 Y N 0.421 120.375 120.300 -0.576 0.000 2.361 95 Y HA 0.544 5.094 4.550 -0.000 0.000 0.332 95 Y C 0.595 176.496 175.900 0.002 0.000 1.101 95 Y CA -0.910 57.097 58.100 -0.154 0.000 1.137 95 Y CB 1.746 40.081 38.460 -0.210 0.000 1.207 95 Y HN 0.247 nan 8.280 nan 0.000 0.463 96 N N 3.915 122.696 118.700 0.135 0.000 2.518 96 N HA 0.372 5.112 4.740 -0.000 0.000 0.254 96 N C -1.403 173.869 175.510 -0.396 0.000 0.979 96 N CA -0.322 52.691 53.050 -0.061 0.000 0.930 96 N CB 1.251 39.765 38.487 0.045 0.000 1.152 96 N HN 0.534 nan 8.380 nan 0.000 0.505 97 L N 2.574 123.502 121.223 -0.492 0.000 2.325 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 97 L C -0.490 176.118 176.870 -0.438 0.000 1.054 97 L CA -0.513 54.068 54.840 -0.431 0.000 0.804 97 L CB 0.585 42.222 42.059 -0.703 0.000 1.200 97 L HN 0.269 nan 8.230 nan 0.000 0.436 98 F N 0.176 120.234 119.950 0.179 0.000 2.620 98 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 98 F C 0.797 176.742 175.800 0.242 0.000 1.069 98 F CA -0.826 57.282 58.000 0.180 0.000 0.953 98 F CB 1.793 40.804 39.000 0.018 0.000 1.322 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 R N 0.203 120.905 120.500 0.335 0.000 2.334 99 R HA 0.195 4.535 4.340 -0.000 0.000 0.216 99 R C -0.780 175.585 176.300 0.109 0.000 0.905 99 R CA 0.237 56.413 56.100 0.128 0.000 1.064 99 R CB 0.278 30.584 30.300 0.009 0.000 1.046 99 R HN 0.797 nan 8.270 nan 0.000 0.508 100 E N -2.122 118.153 120.200 0.125 0.000 2.403 100 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 100 E C -1.651 174.802 176.600 -0.245 0.000 1.101 100 E CA -0.994 55.404 56.400 -0.002 0.000 0.856 100 E CB 0.386 30.058 29.700 -0.046 0.000 1.303 100 E HN -0.026 nan 8.360 nan 0.000 0.441 101 A N 0.953 123.521 122.820 -0.420 0.000 2.531 101 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 101 A C -0.263 176.804 177.584 -0.863 0.000 1.062 101 A CA 0.061 51.459 52.037 -1.063 0.000 0.760 101 A CB 0.390 19.065 19.000 -0.543 0.000 0.995 101 A HN 0.413 nan 8.150 nan 0.000 0.501 102 V N 4.471 123.706 119.914 -1.130 0.000 2.932 102 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 102 V C -2.281 173.652 176.094 -0.269 0.000 1.147 102 V CA -1.158 60.763 62.300 -0.632 0.000 0.951 102 V CB 2.375 33.605 31.823 -0.989 0.000 1.031 102 V HN 0.955 nan 8.190 nan 0.000 0.426 103 P HA 0.182 nan 4.420 nan 0.000 0.269 103 P C -0.867 176.458 177.300 0.041 0.000 1.215 103 P CA -0.237 62.841 63.100 -0.037 0.000 0.780 103 P CB 0.491 32.152 31.700 -0.065 0.000 0.898 104 D N 2.476 122.831 120.400 -0.075 0.000 2.443 104 D HA 0.115 4.755 4.640 -0.000 0.000 0.239 104 D C -1.800 174.112 176.300 -0.647 0.000 1.136 104 D CA -0.739 52.999 54.000 -0.436 0.000 0.879 104 D CB -0.571 39.920 40.800 -0.515 0.000 1.195 104 D HN 0.311 nan 8.370 nan 0.000 0.443 105 P HA -0.006 nan 4.420 nan 0.000 0.274 105 P C 0.457 177.130 177.300 -1.045 0.000 1.231 105 P CA -0.276 62.068 63.100 -1.260 0.000 0.790 105 P CB 0.314 30.447 31.700 -2.611 0.000 0.951 106 Y N 1.261 121.189 120.300 -0.620 0.000 2.333 106 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 106 Y C 1.776 177.531 175.900 -0.242 0.000 1.144 106 Y CA 0.517 58.423 58.100 -0.324 0.000 1.228 106 Y CB -1.207 37.193 38.460 -0.099 0.000 0.985 106 Y HN 0.401 nan 8.280 nan 0.000 0.542 107 W N 3.517 124.396 121.300 -0.702 0.000 3.180 107 W HA 0.169 4.829 4.660 -0.000 0.000 0.254 107 W C 1.577 177.870 176.519 -0.376 0.000 1.318 107 W CA 0.316 57.381 57.345 -0.466 0.000 1.608 107 W CB -0.576 28.622 29.460 -0.437 0.000 1.124 107 W HN 0.292 nan 8.180 nan 0.000 0.694 108 K N 1.453 121.414 120.400 -0.731 0.000 2.144 108 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 108 K C 0.882 177.274 176.600 -0.347 0.000 1.047 108 K CA 2.382 58.091 56.287 -0.963 0.000 0.927 108 K CB -0.581 30.951 32.500 -1.614 0.000 0.716 108 K HN -0.060 nan 8.250 nan 0.000 0.454 109 D N -0.156 120.113 120.400 -0.219 0.000 2.339 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 109 D C 1.590 177.841 176.300 -0.080 0.000 1.050 109 D CA 0.473 54.414 54.000 -0.098 0.000 0.856 109 D CB 0.158 40.912 40.800 -0.076 0.000 0.922 109 D HN 0.349 nan 8.370 nan 0.000 0.518 110 M N 0.461 120.002 119.600 -0.098 0.000 2.288 110 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 110 M C 1.084 176.964 176.300 -0.698 0.000 1.072 110 M CA 0.506 55.641 55.300 -0.275 0.000 1.132 110 M CB 0.420 32.922 32.600 -0.163 0.000 1.386 110 M HN -0.164 nan 8.290 nan 0.000 0.432 111 V N -0.673 118.965 119.914 -0.461 0.000 3.336 111 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 111 V C -0.015 176.022 176.094 -0.096 0.000 1.073 111 V CA -1.212 60.801 62.300 -0.478 0.000 1.074 111 V CB 0.493 32.295 31.823 -0.035 0.000 1.161 111 V HN 0.121 nan 8.190 nan 0.000 0.460 112 L N 2.312 123.569 121.223 0.057 0.000 2.290 112 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 112 L C 1.302 178.252 176.870 0.133 0.000 1.078 112 L CA 0.325 55.230 54.840 0.110 0.000 0.815 112 L CB 0.561 42.700 42.059 0.133 0.000 1.162 112 L HN 1.218 nan 8.230 nan 0.000 0.435 113 G N 2.751 111.629 108.800 0.130 0.000 2.176 113 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G C 0.065 175.068 174.900 0.171 0.000 1.024 113 G CA -0.282 44.904 45.100 0.144 0.000 0.755 113 G HN 0.530 nan 8.290 nan 0.000 0.507 114 F N 1.447 121.437 119.950 0.067 0.000 2.629 114 F HA 0.442 4.969 4.527 -0.000 0.000 0.377 114 F C 1.000 176.830 175.800 0.051 0.000 1.101 114 F CA 0.998 59.027 58.000 0.048 0.000 1.301 114 F CB 0.477 39.435 39.000 -0.070 0.000 1.062 114 F HN 0.729 nan 8.300 nan 0.000 0.583 115 R N 3.891 123.973 120.500 -0.697 0.000 2.709 115 R HA 0.403 4.743 4.340 -0.000 0.000 0.270 115 R C -1.996 174.094 176.300 -0.349 0.000 1.038 115 R CA -1.253 54.673 56.100 -0.290 0.000 0.872 115 R CB 0.920 31.172 30.300 -0.079 0.000 1.259 115 R HN 0.519 nan 8.270 nan 0.000 0.473 116 K N 2.049 122.383 120.400 -0.111 0.000 2.218 116 K HA 0.316 4.636 4.320 -0.000 0.000 0.276 116 K C -0.156 176.436 176.600 -0.015 0.000 1.022 116 K CA -0.580 55.693 56.287 -0.024 0.000 0.946 116 K CB 0.851 33.350 32.500 -0.003 0.000 1.000 116 K HN 0.338 nan 8.250 nan 0.000 0.468 117 L N 1.852 123.088 121.223 0.022 0.000 2.452 117 L HA 0.090 4.430 4.340 -0.000 0.000 0.267 117 L C 1.173 178.055 176.870 0.021 0.000 1.188 117 L CA -0.219 54.670 54.840 0.081 0.000 0.821 117 L CB 0.455 42.635 42.059 0.202 0.000 1.102 117 L HN 0.781 nan 8.230 nan 0.000 0.470 118 T N -1.378 113.190 114.554 0.024 0.000 2.881 118 T HA 0.320 4.670 4.350 -0.000 0.000 0.278 118 T C -1.924 172.786 174.700 0.016 0.000 0.982 118 T CA -1.782 60.321 62.100 0.004 0.000 0.989 118 T CB 1.601 70.460 68.868 -0.015 0.000 1.058 118 T HN 0.334 nan 8.240 nan 0.000 0.529 119 P HA -0.020 nan 4.420 nan 0.000 0.215 119 P C 1.711 179.000 177.300 -0.019 0.000 1.157 119 P CA 1.016 64.122 63.100 0.010 0.000 0.863 119 P CB 0.037 31.743 31.700 0.010 0.000 0.787 120 R N 0.081 120.561 120.500 -0.033 0.000 2.103 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 120 R C 2.229 178.462 176.300 -0.110 0.000 1.142 120 R CA 1.509 57.570 56.100 -0.064 0.000 0.960 120 R CB -0.691 29.573 30.300 -0.061 0.000 0.858 120 R HN 0.396 nan 8.270 nan 0.000 0.439 121 E N 0.665 120.818 120.200 -0.079 0.000 2.051 121 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 121 E C 2.166 178.615 176.600 -0.252 0.000 0.991 121 E CA 0.959 57.289 56.400 -0.116 0.000 0.799 121 E CB -0.149 29.599 29.700 0.079 0.000 0.748 121 E HN 0.286 nan 8.360 nan 0.000 0.449 122 L N 1.027 122.225 121.223 -0.042 0.000 2.079 122 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 122 L C 1.731 178.544 176.870 -0.096 0.000 1.081 122 L CA 1.367 56.241 54.840 0.058 0.000 0.752 122 L CB -0.381 41.750 42.059 0.119 0.000 0.896 122 L HN 0.085 nan 8.230 nan 0.000 0.433 123 D N -0.596 119.722 120.400 -0.138 0.000 2.309 123 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 123 D C 2.222 178.363 176.300 -0.264 0.000 0.968 123 D CA 0.845 54.765 54.000 -0.134 0.000 0.882 123 D CB -0.019 40.725 40.800 -0.093 0.000 0.918 123 D HN 0.313 nan 8.370 nan 0.000 0.503 124 M N -0.450 118.811 119.600 -0.566 0.000 2.296 124 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 124 M C -0.183 175.708 176.300 -0.681 0.000 1.064 124 M CA 0.929 55.767 55.300 -0.771 0.000 1.109 124 M CB 0.247 32.132 32.600 -1.192 0.000 1.396 124 M HN -0.048 nan 8.290 nan 0.000 0.430 125 F N -0.927 118.991 119.950 -0.053 0.000 2.564 125 F HA 0.350 4.877 4.527 -0.000 0.000 0.361 125 F C -1.942 173.922 175.800 0.106 0.000 1.161 125 F CA -3.225 54.779 58.000 0.007 0.000 1.198 125 F CB -0.476 38.505 39.000 -0.032 0.000 1.424 125 F HN -0.171 nan 8.300 nan 0.000 0.517 126 P HA -0.204 nan 4.420 nan 0.000 0.213 126 P C 1.199 178.602 177.300 0.171 0.000 1.176 126 P CA 1.694 64.880 63.100 0.144 0.000 0.919 126 P CB 0.382 32.134 31.700 0.087 0.000 0.791 127 D N -1.636 118.869 120.400 0.175 0.000 2.203 127 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 127 D C 0.825 177.023 176.300 -0.170 0.000 0.997 127 D CA 1.295 55.289 54.000 -0.009 0.000 0.863 127 D CB -0.567 40.193 40.800 -0.068 0.000 0.928 127 D HN 0.254 nan 8.370 nan 0.000 0.458 128 Y N -0.387 119.974 120.300 0.102 0.000 2.282 128 Y HA 0.308 4.858 4.550 -0.000 0.000 0.335 128 Y C 1.873 177.855 175.900 0.137 0.000 1.335 128 Y CA -0.396 57.768 58.100 0.107 0.000 1.529 128 Y CB 0.643 39.143 38.460 0.067 0.000 1.429 128 Y HN -0.289 nan 8.280 nan 0.000 0.563 129 R N -0.479 120.197 120.500 0.292 0.000 2.504 129 R HA 0.137 4.476 4.340 -0.000 0.000 0.341 129 R C -1.488 175.001 176.300 0.316 0.000 0.905 129 R CA -0.037 56.206 56.100 0.239 0.000 1.133 129 R CB 0.431 30.824 30.300 0.155 0.000 1.704 129 R HN 0.733 nan 8.270 nan 0.000 0.503 130 Y N -0.661 119.768 120.300 0.214 0.000 2.641 130 Y HA 0.526 5.075 4.550 -0.000 0.000 0.333 130 Y C -0.973 175.081 175.900 0.257 0.000 1.174 130 Y CA -0.300 57.920 58.100 0.200 0.000 1.057 130 Y CB 1.791 40.334 38.460 0.139 0.000 1.322 130 Y HN 0.131 nan 8.280 nan 0.000 0.457 131 G N 1.172 109.841 108.800 -0.219 0.000 2.320 131 G HA2 0.403 4.363 3.960 -0.000 0.000 0.296 131 G HA3 0.403 4.363 3.960 -0.000 0.000 0.296 131 G C -2.400 172.515 174.900 0.025 0.000 1.306 131 G CA -0.804 44.311 45.100 0.026 0.000 0.836 131 G HN 0.548 nan 8.290 nan 0.000 0.517 132 W N -1.230 120.165 121.300 0.157 0.000 2.967 132 W HA 0.833 5.493 4.660 -0.000 0.000 0.342 132 W C -1.276 175.234 176.519 -0.015 0.000 1.162 132 W CA -1.668 55.646 57.345 -0.052 0.000 1.085 132 W CB 1.476 30.887 29.460 -0.081 0.000 1.460 132 W HN 0.508 nan 8.180 nan 0.000 0.584 133 F N 2.178 122.072 119.950 -0.095 0.000 2.591 133 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 133 F C -0.847 174.832 175.800 -0.203 0.000 1.098 133 F CA -0.725 57.151 58.000 -0.207 0.000 0.937 133 F CB 1.454 40.294 39.000 -0.267 0.000 1.250 133 F HN 0.532 nan 8.300 nan 0.000 0.447 134 N N 0.846 119.132 118.700 -0.689 0.000 3.348 134 N HA 0.504 5.244 4.740 -0.000 0.000 0.233 134 N C -2.176 173.156 175.510 -0.296 0.000 1.440 134 N CA -1.015 51.930 53.050 -0.175 0.000 0.887 134 N CB 1.901 40.495 38.487 0.179 0.000 1.410 134 N HN 0.354 nan 8.380 nan 0.000 0.502 135 T N 0.132 114.682 114.554 -0.008 0.000 2.888 135 T HA 0.787 5.137 4.350 -0.000 0.000 0.284 135 T C -0.566 174.226 174.700 0.154 0.000 1.017 135 T CA -0.469 61.646 62.100 0.025 0.000 1.022 135 T CB 1.425 70.338 68.868 0.075 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 S N 1.042 116.860 115.700 0.197 0.000 3.070 136 S HA 0.778 5.248 4.470 -0.000 0.000 0.320 136 S C -1.910 172.779 174.600 0.148 0.000 1.215 136 S CA -0.738 57.619 58.200 0.261 0.000 0.956 136 S CB 0.384 63.756 63.200 0.286 0.000 1.337 136 S HN 0.557 nan 8.310 nan 0.000 0.639 137 L N 1.296 122.593 121.223 0.123 0.000 2.309 137 L HA 0.700 5.040 4.340 -0.000 0.000 0.261 137 L C -0.981 175.902 176.870 0.022 0.000 1.021 137 L CA -0.884 53.947 54.840 -0.014 0.000 0.823 137 L CB 1.832 43.779 42.059 -0.187 0.000 1.366 137 L HN 0.561 nan 8.230 nan 0.000 0.423 138 I N 2.276 122.820 120.570 -0.043 0.000 2.466 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 138 I C -1.451 174.598 176.117 -0.113 0.000 1.026 138 I CA -0.610 60.660 61.300 -0.049 0.000 1.078 138 I CB 2.512 40.486 38.000 -0.042 0.000 1.249 138 I HN 0.268 nan 8.210 nan 0.000 0.429 139 L N 7.631 128.784 121.223 -0.116 0.000 2.401 139 L HA 0.390 4.730 4.340 -0.000 0.000 0.263 139 L C -0.183 176.602 176.870 -0.142 0.000 1.004 139 L CA -0.238 54.473 54.840 -0.216 0.000 0.881 139 L CB 1.279 43.177 42.059 -0.268 0.000 1.219 139 L HN 0.565 nan 8.230 nan 0.000 0.441 140 E N 2.758 122.889 120.200 -0.115 0.000 2.324 140 E HA 0.313 4.663 4.350 -0.000 0.000 0.271 140 E C 1.012 177.606 176.600 -0.009 0.000 1.028 140 E CA 0.544 56.906 56.400 -0.063 0.000 0.890 140 E CB 1.136 30.797 29.700 -0.064 0.000 1.004 140 E HN 0.809 nan 8.360 nan 0.000 0.431 141 G N 5.336 114.134 108.800 -0.003 0.000 2.587 141 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G C 1.479 176.413 174.900 0.058 0.000 1.240 141 G CA 0.533 45.657 45.100 0.039 0.000 0.794 141 G HN 0.552 nan 8.290 nan 0.000 0.580 142 R N 0.878 121.383 120.500 0.008 0.000 2.096 142 R HA -0.086 4.254 4.340 -0.000 0.000 0.240 142 R C 2.508 178.835 176.300 0.044 0.000 1.139 142 R CA 2.111 58.217 56.100 0.010 0.000 0.952 142 R CB -0.732 29.546 30.300 -0.038 0.000 0.854 142 R HN 0.457 nan 8.270 nan 0.000 0.436 143 K N -1.012 119.412 120.400 0.041 0.000 2.002 143 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 143 K C 2.168 178.867 176.600 0.165 0.000 1.048 143 K CA 1.525 57.854 56.287 0.070 0.000 0.930 143 K CB -0.479 32.036 32.500 0.025 0.000 0.714 143 K HN 0.075 nan 8.250 nan 0.000 0.438 144 Y N 1.726 122.027 120.300 0.002 0.000 2.193 144 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 144 Y C 1.654 177.640 175.900 0.143 0.000 1.166 144 Y CA 1.415 59.543 58.100 0.047 0.000 1.181 144 Y CB -0.370 38.064 38.460 -0.043 0.000 0.976 144 Y HN 0.069 nan 8.280 nan 0.000 0.520 145 L N -0.441 120.863 121.223 0.136 0.000 1.994 145 L HA -0.308 4.032 4.340 -0.000 0.000 0.208 145 L C 2.519 179.430 176.870 0.068 0.000 1.071 145 L CA 1.915 56.791 54.840 0.059 0.000 0.745 145 L CB -0.766 41.342 42.059 0.081 0.000 0.892 145 L HN 0.265 nan 8.230 nan 0.000 0.431 146 Q N -1.172 118.679 119.800 0.085 0.000 2.096 146 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 146 Q C 1.984 178.040 176.000 0.093 0.000 0.982 146 Q CA 2.182 58.017 55.803 0.054 0.000 0.850 146 Q CB -0.390 28.381 28.738 0.054 0.000 0.901 146 Q HN 0.555 nan 8.270 nan 0.000 0.422 147 W N 1.577 122.866 121.300 -0.018 0.000 2.353 147 W HA -0.169 4.491 4.660 -0.000 0.000 0.319 147 W C 1.812 178.308 176.519 -0.037 0.000 1.207 147 W CA 1.305 58.646 57.345 -0.006 0.000 1.291 147 W CB -0.419 29.081 29.460 0.066 0.000 1.159 147 W HN 0.003 nan 8.180 nan 0.000 0.478 148 L N -0.074 121.215 121.223 0.109 0.000 2.043 148 L HA -0.337 4.003 4.340 -0.000 0.000 0.212 148 L C 2.415 179.218 176.870 -0.111 0.000 1.075 148 L CA 2.090 56.880 54.840 -0.084 0.000 0.752 148 L CB -1.404 40.593 42.059 -0.103 0.000 0.891 148 L HN 0.013 nan 8.230 nan 0.000 0.432 149 T N -0.851 113.658 114.554 -0.074 0.000 2.652 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 149 T C 1.716 176.269 174.700 -0.245 0.000 1.039 149 T CA 1.603 63.605 62.100 -0.162 0.000 1.153 149 T CB -0.223 68.488 68.868 -0.261 0.000 0.863 149 T HN 0.425 nan 8.240 nan 0.000 0.428 150 E N 0.599 120.653 120.200 -0.243 0.000 2.058 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 150 E C 2.623 179.047 176.600 -0.293 0.000 0.997 150 E CA 0.923 57.170 56.400 -0.254 0.000 0.801 150 E CB -0.130 29.445 29.700 -0.209 0.000 0.746 150 E HN 0.139 nan 8.360 nan 0.000 0.450 151 R N 0.864 121.106 120.500 -0.430 0.000 2.094 151 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 151 R C 2.379 178.521 176.300 -0.264 0.000 1.137 151 R CA 1.194 57.035 56.100 -0.432 0.000 0.943 151 R CB -0.948 28.959 30.300 -0.655 0.000 0.850 151 R HN 0.187 nan 8.270 nan 0.000 0.433 152 L N -0.432 120.684 121.223 -0.179 0.000 2.012 152 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 152 L C 2.241 179.064 176.870 -0.079 0.000 1.073 152 L CA 1.935 56.721 54.840 -0.090 0.000 0.748 152 L CB -0.817 41.336 42.059 0.156 0.000 0.891 152 L HN 0.286 nan 8.230 nan 0.000 0.431 153 T N -0.510 114.002 114.554 -0.069 0.000 2.665 153 T HA -0.235 4.114 4.350 -0.000 0.000 0.268 153 T C 1.686 176.315 174.700 -0.120 0.000 1.035 153 T CA 1.787 63.829 62.100 -0.097 0.000 1.151 153 T CB -0.267 68.485 68.868 -0.194 0.000 0.862 153 T HN 0.454 nan 8.240 nan 0.000 0.438 154 E N 0.703 120.815 120.200 -0.148 0.000 2.153 154 E HA -0.080 4.269 4.350 -0.000 0.000 0.194 154 E C 2.248 178.768 176.600 -0.133 0.000 0.988 154 E CA 0.727 57.050 56.400 -0.128 0.000 0.811 154 E CB -0.149 29.471 29.700 -0.133 0.000 0.746 154 E HN 0.392 nan 8.360 nan 0.000 0.466 155 R N -0.124 120.258 120.500 -0.196 0.000 2.323 155 R HA 0.035 4.375 4.340 -0.000 0.000 0.198 155 R C 0.952 177.105 176.300 -0.245 0.000 0.988 155 R CA 0.502 56.438 56.100 -0.273 0.000 1.041 155 R CB 0.152 30.115 30.300 -0.561 0.000 0.926 155 R HN 0.268 nan 8.270 nan 0.000 0.476 156 G N 0.638 109.345 108.800 -0.155 0.000 2.137 156 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 156 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 156 G C 0.077 174.942 174.900 -0.057 0.000 1.002 156 G CA -0.082 44.966 45.100 -0.087 0.000 0.702 156 G HN 0.145 nan 8.290 nan 0.000 0.515 157 V N 0.801 120.670 119.914 -0.074 0.000 2.583 157 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 157 V C 0.841 176.962 176.094 0.045 0.000 1.051 157 V CA -0.031 62.243 62.300 -0.042 0.000 1.010 157 V CB 1.450 33.208 31.823 -0.108 0.000 0.988 157 V HN 0.323 nan 8.190 nan 0.000 0.478 158 K N 3.980 124.380 120.400 0.000 0.000 2.130 158 K HA 0.558 4.877 4.320 -0.000 0.000 0.268 158 K C -1.218 175.262 176.600 -0.199 0.000 0.983 158 K CA -0.348 55.917 56.287 -0.036 0.000 0.893 158 K CB 1.334 33.806 32.500 -0.046 0.000 1.066 158 K HN 0.375 nan 8.250 nan 0.000 0.450 159 F N 1.796 121.443 119.950 -0.505 0.000 2.458 159 F HA 0.495 5.022 4.527 -0.000 0.000 0.330 159 F C -0.329 175.047 175.800 -0.708 0.000 1.082 159 F CA -0.730 57.061 58.000 -0.348 0.000 0.995 159 F CB 0.895 39.712 39.000 -0.305 0.000 1.170 159 F HN 0.303 nan 8.300 nan 0.000 0.478 160 F N 2.685 122.914 119.950 0.466 0.000 2.573 160 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 160 F C -0.759 175.276 175.800 0.391 0.000 1.148 160 F CA -0.952 57.248 58.000 0.333 0.000 0.940 160 F CB 1.513 40.654 39.000 0.235 0.000 1.214 160 F HN 0.108 nan 8.300 nan 0.000 0.448 161 L N 5.658 127.162 121.223 0.469 0.000 2.385 161 L HA 0.457 4.796 4.340 -0.000 0.000 0.285 161 L C -0.493 176.466 176.870 0.149 0.000 1.125 161 L CA 0.095 55.185 54.840 0.417 0.000 0.890 161 L CB -0.710 41.533 42.059 0.306 0.000 1.251 161 L HN 0.556 nan 8.230 nan 0.000 0.445 162 R N 4.161 124.691 120.500 0.050 0.000 2.564 162 R HA 0.309 4.649 4.340 -0.000 0.000 0.284 162 R C -0.931 175.296 176.300 -0.122 0.000 1.031 162 R CA -0.922 55.112 56.100 -0.111 0.000 0.904 162 R CB 1.963 32.056 30.300 -0.344 0.000 1.199 162 R HN 0.377 nan 8.270 nan 0.000 0.443 163 K N 3.050 123.371 120.400 -0.132 0.000 2.273 163 K HA 0.192 4.512 4.320 -0.000 0.000 0.287 163 K C -0.307 176.220 176.600 -0.122 0.000 1.089 163 K CA -0.346 55.863 56.287 -0.131 0.000 0.909 163 K CB 0.865 33.282 32.500 -0.139 0.000 1.123 163 K HN 0.300 nan 8.250 nan 0.000 0.473 164 V N 4.338 124.197 119.914 -0.092 0.000 2.637 164 V HA -0.030 4.090 4.120 -0.000 0.000 0.296 164 V C 1.361 177.378 176.094 -0.128 0.000 1.046 164 V CA 0.319 62.569 62.300 -0.083 0.000 1.066 164 V CB 1.276 33.083 31.823 -0.027 0.000 0.968 164 V HN 0.956 nan 8.190 nan 0.000 0.483 165 E N 2.420 122.539 120.200 -0.135 0.000 2.244 165 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 165 E C 0.419 176.910 176.600 -0.181 0.000 0.939 165 E CA 0.715 57.028 56.400 -0.145 0.000 0.884 165 E CB 0.754 30.382 29.700 -0.120 0.000 0.850 165 E HN 0.815 nan 8.360 nan 0.000 0.481 166 S N -1.389 114.194 115.700 -0.196 0.000 2.537 166 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 166 S C 0.044 174.520 174.600 -0.207 0.000 1.142 166 S CA -0.768 57.294 58.200 -0.231 0.000 0.870 166 S CB 0.353 63.458 63.200 -0.157 0.000 1.112 166 S HN 0.027 nan 8.310 nan 0.000 0.466 167 F N 1.359 121.307 119.950 -0.002 0.000 2.202 167 F HA 0.010 4.537 4.527 -0.000 0.000 0.301 167 F C 2.581 178.279 175.800 -0.170 0.000 1.082 167 F CA 1.657 59.668 58.000 0.019 0.000 1.313 167 F CB -0.502 38.605 39.000 0.179 0.000 1.024 167 F HN 0.912 nan 8.300 nan 0.000 0.495 168 E N 0.616 120.624 120.200 -0.320 0.000 2.033 168 E HA -0.331 4.019 4.350 -0.000 0.000 0.199 168 E C 2.280 178.610 176.600 -0.450 0.000 1.011 168 E CA 1.740 57.513 56.400 -1.046 0.000 0.815 168 E CB -0.305 28.759 29.700 -1.060 0.000 0.755 168 E HN 0.541 nan 8.360 nan 0.000 0.451 169 E N -0.237 119.808 120.200 -0.258 0.000 2.108 169 E HA -0.243 4.107 4.350 -0.000 0.000 0.203 169 E C 2.036 178.589 176.600 -0.078 0.000 1.022 169 E CA 1.954 58.267 56.400 -0.145 0.000 0.823 169 E CB 0.024 29.656 29.700 -0.113 0.000 0.744 169 E HN 0.233 nan 8.360 nan 0.000 0.456 170 V N 0.662 120.558 119.914 -0.029 0.000 2.548 170 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 170 V C 2.351 178.465 176.094 0.034 0.000 1.055 170 V CA 1.514 63.849 62.300 0.059 0.000 1.065 170 V CB -0.443 31.468 31.823 0.147 0.000 0.681 170 V HN 0.436 nan 8.190 nan 0.000 0.462 171 A N -0.023 122.788 122.820 -0.015 0.000 1.968 171 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 171 A C 2.288 179.871 177.584 -0.000 0.000 1.169 171 A CA 0.826 52.884 52.037 0.035 0.000 0.638 171 A CB -0.354 18.729 19.000 0.139 0.000 0.812 171 A HN 0.381 nan 8.150 nan 0.000 0.446 172 R N -0.224 120.239 120.500 -0.062 0.000 2.159 172 R HA -0.128 4.211 4.340 -0.000 0.000 0.237 172 R C 1.872 178.161 176.300 -0.017 0.000 1.131 172 R CA 1.119 57.192 56.100 -0.045 0.000 0.982 172 R CB -1.017 29.238 30.300 -0.076 0.000 0.868 172 R HN 0.490 nan 8.270 nan 0.000 0.453 173 G N -0.129 108.669 108.800 -0.003 0.000 3.061 173 G HA2 0.153 4.113 3.960 -0.000 0.000 0.208 173 G HA3 0.153 4.113 3.960 -0.000 0.000 0.208 173 G C 0.831 175.740 174.900 0.014 0.000 1.175 173 G CA 0.367 45.475 45.100 0.013 0.000 0.812 173 G HN 0.447 nan 8.290 nan 0.000 0.523 174 G N -1.003 107.805 108.800 0.013 0.000 2.160 174 G HA2 0.071 4.031 3.960 -0.000 0.000 0.251 174 G HA3 0.071 4.031 3.960 -0.000 0.000 0.251 174 G C 0.514 175.424 174.900 0.017 0.000 1.008 174 G CA 0.230 45.340 45.100 0.016 0.000 0.724 174 G HN 1.397 nan 8.290 nan 0.000 0.514 175 A N -0.250 122.583 122.820 0.021 0.000 2.491 175 A HA 0.529 4.849 4.320 -0.000 0.000 0.261 175 A C 1.195 178.796 177.584 0.028 0.000 1.101 175 A CA 0.782 52.828 52.037 0.015 0.000 0.772 175 A CB 0.320 19.334 19.000 0.023 0.000 1.043 175 A HN 0.205 nan 8.150 nan 0.000 0.501 176 D N 1.001 121.415 120.400 0.023 0.000 2.213 176 D HA 0.120 4.760 4.640 -0.000 0.000 0.205 176 D C 0.004 176.314 176.300 0.016 0.000 0.961 176 D CA 1.315 55.326 54.000 0.020 0.000 0.853 176 D CB 0.348 41.159 40.800 0.018 0.000 0.967 176 D HN 0.252 nan 8.370 nan 0.000 0.496 177 V N 0.794 120.729 119.914 0.036 0.000 2.891 177 V HA 0.308 4.428 4.120 -0.000 0.000 0.304 177 V C -0.956 175.157 176.094 0.032 0.000 1.171 177 V CA -0.760 61.564 62.300 0.040 0.000 0.943 177 V CB 2.965 34.859 31.823 0.119 0.000 1.037 177 V HN -0.141 nan 8.190 nan 0.000 0.427 178 I N 5.222 125.787 120.570 -0.007 0.000 2.433 178 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 178 I C -0.927 175.163 176.117 -0.046 0.000 1.001 178 I CA -0.707 60.583 61.300 -0.016 0.000 1.119 178 I CB 1.998 39.993 38.000 -0.007 0.000 1.289 178 I HN 0.350 nan 8.210 nan 0.000 0.438 179 I N 4.903 125.464 120.570 -0.015 0.000 2.328 179 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 179 I C -0.166 175.982 176.117 0.051 0.000 1.012 179 I CA -0.521 60.772 61.300 -0.012 0.000 1.195 179 I CB 0.934 38.922 38.000 -0.019 0.000 1.350 179 I HN 0.510 nan 8.210 nan 0.000 0.464 180 N N 6.000 124.745 118.700 0.074 0.000 2.406 180 N HA 0.209 4.949 4.740 -0.000 0.000 0.251 180 N C -0.745 174.933 175.510 0.280 0.000 1.069 180 N CA -0.118 53.076 53.050 0.241 0.000 0.947 180 N CB 0.595 39.312 38.487 0.383 0.000 1.111 180 N HN 0.554 nan 8.380 nan 0.000 0.497 181 C N 2.715 122.152 119.300 0.229 0.000 3.114 181 C HA 0.212 4.672 4.460 -0.000 0.000 0.215 181 C C 1.393 176.514 174.990 0.219 0.000 1.759 181 C CA -0.547 58.611 59.018 0.232 0.000 1.455 181 C CB -1.222 26.608 27.740 0.150 0.000 2.528 181 C HN 0.817 nan 8.230 nan 0.000 0.511 182 T N -1.993 112.692 114.554 0.219 0.000 3.144 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 182 T C 1.320 176.178 174.700 0.264 0.000 1.089 182 T CA 0.742 62.974 62.100 0.220 0.000 0.989 182 T CB 0.150 69.117 68.868 0.165 0.000 0.992 182 T HN 0.985 nan 8.240 nan 0.000 0.540 183 G N 2.116 111.043 108.800 0.213 0.000 2.582 183 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G C 1.017 175.901 174.900 -0.026 0.000 1.300 183 G CA 1.347 46.531 45.100 0.141 0.000 0.959 183 G HN 1.109 nan 8.290 nan 0.000 0.548 184 V N -3.299 116.458 119.914 -0.262 0.000 2.527 184 V HA -0.160 3.960 4.120 -0.000 0.000 0.255 184 V C 2.130 178.111 176.094 -0.188 0.000 1.081 184 V CA 2.789 64.879 62.300 -0.350 0.000 1.092 184 V CB -0.768 30.633 31.823 -0.704 0.000 0.673 184 V HN 0.683 nan 8.190 nan 0.000 0.470 185 W N 0.329 121.715 121.300 0.144 0.000 3.377 185 W HA 0.521 5.181 4.660 -0.000 0.000 0.277 185 W C 2.312 178.796 176.519 -0.060 0.000 1.311 185 W CA 0.047 57.434 57.345 0.069 0.000 1.703 185 W CB -0.734 28.759 29.460 0.054 0.000 1.095 185 W HN 0.439 nan 8.180 nan 0.000 0.715 186 A N 0.949 123.760 122.820 -0.016 0.000 2.019 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 2.390 179.879 177.584 -0.158 0.000 1.164 186 A CA 1.965 53.859 52.037 -0.238 0.000 0.644 186 A CB -1.064 17.337 19.000 -0.999 0.000 0.805 186 A HN 0.281 nan 8.150 nan 0.000 0.449 187 G N -0.104 108.643 108.800 -0.088 0.000 2.476 187 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 187 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 187 G C 1.508 176.394 174.900 -0.024 0.000 1.164 187 G CA 1.411 46.493 45.100 -0.029 0.000 0.768 187 G HN 0.362 nan 8.290 nan 0.000 0.560 188 V N 1.071 120.969 119.914 -0.027 0.000 2.380 188 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 188 V C 2.852 178.884 176.094 -0.104 0.000 1.063 188 V CA 1.474 63.738 62.300 -0.060 0.000 1.055 188 V CB -0.416 31.371 31.823 -0.059 0.000 0.657 188 V HN 0.351 nan 8.190 nan 0.000 0.455 189 L N -0.936 120.198 121.223 -0.149 0.000 2.217 189 L HA 0.007 4.346 4.340 -0.000 0.000 0.211 189 L C 1.124 177.897 176.870 -0.161 0.000 1.107 189 L CA 1.051 55.676 54.840 -0.358 0.000 0.783 189 L CB -0.094 41.572 42.059 -0.654 0.000 0.919 189 L HN 0.550 nan 8.230 nan 0.000 0.442 190 Q N -0.234 119.592 119.800 0.044 0.000 2.430 190 Q HA 0.294 4.634 4.340 -0.000 0.000 0.253 190 Q C -2.761 173.292 176.000 0.088 0.000 0.945 190 Q CA -1.409 54.487 55.803 0.154 0.000 0.964 190 Q CB 2.335 31.290 28.738 0.361 0.000 1.460 190 Q HN -0.205 nan 8.270 nan 0.000 0.428 191 P HA 0.161 nan 4.420 nan 0.000 0.269 191 P C -1.176 176.164 177.300 0.066 0.000 1.209 191 P CA 0.335 63.465 63.100 0.050 0.000 0.776 191 P CB 0.490 32.215 31.700 0.041 0.000 0.876 192 D N 2.701 123.141 120.400 0.066 0.000 2.351 192 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 192 D C -2.326 174.025 176.300 0.085 0.000 1.331 192 D CA -1.600 52.455 54.000 0.091 0.000 0.959 192 D CB 0.684 41.578 40.800 0.156 0.000 1.432 192 D HN -0.012 nan 8.370 nan 0.000 0.544 193 P HA 0.076 nan 4.420 nan 0.000 0.230 193 P C 1.606 178.946 177.300 0.066 0.000 1.158 193 P CA 0.378 63.515 63.100 0.062 0.000 0.769 193 P CB 0.427 32.155 31.700 0.047 0.000 0.807 194 L N -1.827 119.440 121.223 0.073 0.000 2.156 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 194 L C 1.091 178.011 176.870 0.083 0.000 1.095 194 L CA 0.222 55.103 54.840 0.068 0.000 0.770 194 L CB -0.462 41.632 42.059 0.060 0.000 0.914 194 L HN 0.093 nan 8.230 nan 0.000 0.439 195 L N 0.729 122.021 121.223 0.116 0.000 2.380 195 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 195 L C -0.409 176.508 176.870 0.078 0.000 1.138 195 L CA 0.668 55.581 54.840 0.121 0.000 0.832 195 L CB 0.730 42.885 42.059 0.161 0.000 1.124 195 L HN 0.148 nan 8.230 nan 0.000 0.454 196 Q N 5.462 125.275 119.800 0.022 0.000 2.426 196 Q HA 0.373 4.713 4.340 -0.000 0.000 0.278 196 Q C -2.673 173.183 176.000 -0.240 0.000 1.007 196 Q CA -1.753 54.018 55.803 -0.053 0.000 0.850 196 Q CB 2.445 31.175 28.738 -0.013 0.000 1.427 196 Q HN 0.441 nan 8.270 nan 0.000 0.391 197 P HA 0.030 nan 4.420 nan 0.000 0.271 197 P C -0.422 176.659 177.300 -0.364 0.000 1.226 197 P CA 0.173 62.800 63.100 -0.788 0.000 0.765 197 P CB 0.529 31.172 31.700 -1.761 0.000 0.835 198 G N 4.008 112.644 108.800 -0.275 0.000 3.102 198 G HA2 0.250 4.210 3.960 -0.000 0.000 0.345 198 G HA3 0.250 4.210 3.960 -0.000 0.000 0.345 198 G C 0.017 174.681 174.900 -0.393 0.000 1.200 198 G CA -0.595 44.313 45.100 -0.320 0.000 1.163 198 G HN 0.470 nan 8.290 nan 0.000 0.465 199 R N 1.654 122.065 120.500 -0.148 0.000 2.543 199 R HA 0.509 4.849 4.340 -0.000 0.000 0.277 199 R C 0.107 176.316 176.300 -0.151 0.000 1.074 199 R CA 0.121 56.179 56.100 -0.071 0.000 1.076 199 R CB 0.724 31.081 30.300 0.097 0.000 0.993 199 R HN 0.455 nan 8.270 nan 0.000 0.459 200 G N 2.702 111.399 108.800 -0.171 0.000 2.701 200 G HA2 0.237 4.197 3.960 -0.000 0.000 0.300 200 G HA3 0.237 4.197 3.960 -0.000 0.000 0.300 200 G C -1.801 173.066 174.900 -0.055 0.000 1.410 200 G CA -0.520 44.527 45.100 -0.088 0.000 1.014 200 G HN 0.582 nan 8.290 nan 0.000 0.509 201 Q N 0.626 120.429 119.800 0.004 0.000 2.301 201 Q HA 0.801 5.141 4.340 -0.000 0.000 0.267 201 Q C -0.471 175.550 176.000 0.036 0.000 1.035 201 Q CA -0.954 54.863 55.803 0.023 0.000 0.856 201 Q CB 2.155 30.915 28.738 0.037 0.000 1.337 201 Q HN 0.724 nan 8.270 nan 0.000 0.450 202 I N -0.307 120.307 120.570 0.073 0.000 3.006 202 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 202 I C -1.244 174.945 176.117 0.120 0.000 1.250 202 I CA -1.254 60.075 61.300 0.048 0.000 0.996 202 I CB 1.993 40.030 38.000 0.062 0.000 1.261 202 I HN 0.549 nan 8.210 nan 0.000 0.442 203 I N 2.734 123.347 120.570 0.071 0.000 2.377 203 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 203 I C -0.205 175.994 176.117 0.136 0.000 0.987 203 I CA -0.709 60.664 61.300 0.121 0.000 1.185 203 I CB 1.886 39.951 38.000 0.107 0.000 1.341 203 I HN 0.498 nan 8.210 nan 0.000 0.455 204 K N 4.602 125.124 120.400 0.203 0.000 2.211 204 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 204 K C -1.096 175.577 176.600 0.121 0.000 1.024 204 K CA -0.455 55.922 56.287 0.149 0.000 0.887 204 K CB 2.258 34.873 32.500 0.193 0.000 1.084 204 K HN 0.302 nan 8.250 nan 0.000 0.463 205 V N 2.134 122.090 119.914 0.071 0.000 3.040 205 V HA 0.192 4.311 4.120 -0.000 0.000 0.312 205 V C -1.345 174.757 176.094 0.012 0.000 1.115 205 V CA -0.805 61.544 62.300 0.082 0.000 0.998 205 V CB 2.367 34.265 31.823 0.124 0.000 1.042 205 V HN 0.693 nan 8.190 nan 0.000 0.433 206 D N 3.313 123.728 120.400 0.026 0.000 2.396 206 D HA 0.699 5.339 4.640 -0.000 0.000 0.225 206 D C -0.234 176.013 176.300 -0.087 0.000 1.121 206 D CA 0.257 54.250 54.000 -0.013 0.000 0.853 206 D CB 1.337 42.161 40.800 0.040 0.000 1.043 206 D HN 0.780 nan 8.370 nan 0.000 0.500 207 A N 4.800 127.435 122.820 -0.308 0.000 3.277 207 A HA 0.370 4.690 4.320 -0.000 0.000 0.281 207 A C -2.081 174.933 177.584 -0.950 0.000 1.179 207 A CA -0.818 50.653 52.037 -0.943 0.000 0.879 207 A CB 0.821 19.161 19.000 -1.100 0.000 1.374 207 A HN 0.293 nan 8.150 nan 0.000 0.590 208 P HA -0.174 nan 4.420 nan 0.000 0.219 208 P C 1.218 178.490 177.300 -0.046 0.000 1.146 208 P CA 1.492 64.517 63.100 -0.124 0.000 0.808 208 P CB -0.221 31.532 31.700 0.089 0.000 0.779 209 W N -0.658 120.654 121.300 0.020 0.000 2.825 209 W HA 0.123 4.783 4.660 -0.000 0.000 0.243 209 W C -0.105 176.426 176.519 0.020 0.000 1.293 209 W CA -0.280 57.075 57.345 0.018 0.000 1.403 209 W CB -1.491 27.978 29.460 0.015 0.000 1.134 209 W HN -0.225 nan 8.180 nan 0.000 0.666 210 L N 3.246 124.188 121.223 -0.468 0.000 2.283 210 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 210 L C 1.070 177.883 176.870 -0.095 0.000 1.073 210 L CA -0.315 54.382 54.840 -0.239 0.000 0.822 210 L CB 0.698 42.549 42.059 -0.347 0.000 1.186 210 L HN -0.049 nan 8.230 nan 0.000 0.436 211 K N 1.364 121.765 120.400 0.002 0.000 2.353 211 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 211 K C -0.119 176.484 176.600 0.004 0.000 1.031 211 K CA 0.097 56.389 56.287 0.010 0.000 1.079 211 K CB 0.292 32.817 32.500 0.041 0.000 0.857 211 K HN 0.503 nan 8.250 nan 0.000 0.535 212 N N 0.988 119.694 118.700 0.009 0.000 2.265 212 N HA 0.264 5.004 4.740 -0.000 0.000 0.300 212 N C -0.529 174.962 175.510 -0.032 0.000 1.148 212 N CA -0.685 52.328 53.050 -0.062 0.000 0.772 212 N CB 1.267 39.736 38.487 -0.029 0.000 1.434 212 N HN -0.102 nan 8.380 nan 0.000 0.481 213 F N -0.130 119.815 119.950 -0.008 0.000 2.380 213 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 213 F C -0.134 175.670 175.800 0.007 0.000 1.136 213 F CA -0.759 57.226 58.000 -0.025 0.000 1.171 213 F CB 0.400 39.363 39.000 -0.062 0.000 1.230 213 F HN 0.240 nan 8.300 nan 0.000 0.554 214 I N 3.579 124.318 120.570 0.280 0.000 2.548 214 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 214 I C -1.110 175.017 176.117 0.016 0.000 1.103 214 I CA -0.399 60.951 61.300 0.084 0.000 1.049 214 I CB 1.956 39.886 38.000 -0.117 0.000 1.232 214 I HN 0.592 nan 8.210 nan 0.000 0.429 215 I N 4.989 125.524 120.570 -0.058 0.000 2.411 215 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 215 I C 0.069 175.922 176.117 -0.440 0.000 1.012 215 I CA -0.183 60.966 61.300 -0.252 0.000 1.119 215 I CB 2.096 39.898 38.000 -0.330 0.000 1.261 215 I HN 0.499 nan 8.210 nan 0.000 0.448 216 T N 4.443 118.730 114.554 -0.446 0.000 2.913 216 T HA 0.419 4.769 4.350 -0.000 0.000 0.287 216 T C -0.772 173.665 174.700 -0.440 0.000 1.008 216 T CA -0.073 61.774 62.100 -0.422 0.000 1.067 216 T CB 0.454 69.152 68.868 -0.283 0.000 0.996 216 T HN 0.421 nan 8.240 nan 0.000 0.513 217 H N 0.539 119.486 119.070 -0.204 0.000 2.895 217 H HA 0.500 5.056 4.556 -0.000 0.000 0.373 217 H C -0.982 174.401 175.328 0.092 0.000 1.174 217 H CA -0.810 55.182 56.048 -0.094 0.000 1.144 217 H CB 1.464 31.113 29.762 -0.188 0.000 1.793 217 H HN 0.368 nan 8.280 nan 0.000 0.551 218 D N 2.521 123.073 120.400 0.253 0.000 2.421 218 D HA 0.131 4.771 4.640 -0.000 0.000 0.254 218 D C 0.940 177.339 176.300 0.165 0.000 1.238 218 D CA -0.293 53.820 54.000 0.188 0.000 0.919 218 D CB 1.004 41.882 40.800 0.129 0.000 1.152 218 D HN 0.545 nan 8.370 nan 0.000 0.552 219 L N 2.523 123.842 121.223 0.160 0.000 2.197 219 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 219 L C 2.225 179.140 176.870 0.075 0.000 1.095 219 L CA 1.425 56.331 54.840 0.111 0.000 0.764 219 L CB -0.418 41.681 42.059 0.068 0.000 0.897 219 L HN 0.543 nan 8.230 nan 0.000 0.436 220 E N 0.695 120.934 120.200 0.065 0.000 2.030 220 E HA -0.210 4.140 4.350 -0.000 0.000 0.189 220 E C 2.086 178.714 176.600 0.047 0.000 0.974 220 E CA 0.277 56.704 56.400 0.046 0.000 0.807 220 E CB -0.323 29.398 29.700 0.035 0.000 0.771 220 E HN 0.318 nan 8.360 nan 0.000 0.451 221 R N 1.631 122.166 120.500 0.058 0.000 2.404 221 R HA 0.125 4.465 4.340 -0.000 0.000 0.236 221 R C -0.100 176.238 176.300 0.064 0.000 1.044 221 R CA 0.635 56.770 56.100 0.059 0.000 1.133 221 R CB -0.567 29.772 30.300 0.065 0.000 1.142 221 R HN 0.384 nan 8.270 nan 0.000 0.512 222 G N 0.417 109.252 108.800 0.058 0.000 2.795 222 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.664 222 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.664 222 G C 0.184 175.153 174.900 0.116 0.000 1.381 222 G CA -0.203 44.922 45.100 0.042 0.000 0.853 222 G HN 0.284 nan 8.290 nan 0.000 0.545 223 I N -1.286 119.385 120.570 0.169 0.000 2.494 223 I HA 0.137 4.307 4.170 -0.000 0.000 0.250 223 I C 1.992 178.278 176.117 0.281 0.000 1.112 223 I CA 0.989 62.462 61.300 0.289 0.000 1.438 223 I CB 0.049 38.261 38.000 0.353 0.000 1.111 223 I HN 0.556 nan 8.210 nan 0.000 0.431 224 Y N 0.006 120.369 120.300 0.105 0.000 2.478 224 Y HA 0.139 4.689 4.550 -0.000 0.000 0.261 224 Y C 2.063 178.088 175.900 0.209 0.000 1.127 224 Y CA -0.119 58.092 58.100 0.185 0.000 1.288 224 Y CB -1.381 37.285 38.460 0.343 0.000 1.084 224 Y HN 0.256 nan 8.280 nan 0.000 0.530 225 N N 0.306 119.194 118.700 0.313 0.000 2.443 225 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 225 N C 0.212 175.808 175.510 0.145 0.000 1.037 225 N CA 0.219 53.391 53.050 0.204 0.000 0.896 225 N CB 0.168 38.747 38.487 0.153 0.000 0.959 225 N HN 0.119 nan 8.380 nan 0.000 0.442 226 S N 1.181 116.963 115.700 0.137 0.000 2.593 226 S HA 0.244 4.714 4.470 -0.000 0.000 0.269 226 S C -2.387 172.258 174.600 0.075 0.000 1.334 226 S CA -0.972 57.283 58.200 0.092 0.000 1.015 226 S CB 1.405 64.645 63.200 0.067 0.000 0.912 226 S HN 0.176 nan 8.310 nan 0.000 0.541 227 P HA 0.313 nan 4.420 nan 0.000 0.274 227 P C -1.239 176.039 177.300 -0.035 0.000 1.231 227 P CA -0.113 62.949 63.100 -0.064 0.000 0.790 227 P CB 0.220 31.869 31.700 -0.086 0.000 0.951 228 Y N -0.301 119.908 120.300 -0.153 0.000 2.571 228 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 228 Y C -1.513 174.302 175.900 -0.141 0.000 1.076 228 Y CA -1.381 56.609 58.100 -0.183 0.000 1.029 228 Y CB 1.113 39.441 38.460 -0.221 0.000 1.308 228 Y HN 0.115 nan 8.280 nan 0.000 0.461 229 I N 4.292 124.914 120.570 0.086 0.000 2.499 229 I HA 0.496 4.666 4.170 -0.000 0.000 0.288 229 I C -1.184 174.995 176.117 0.105 0.000 1.048 229 I CA -0.802 60.507 61.300 0.014 0.000 1.062 229 I CB 2.123 40.093 38.000 -0.049 0.000 1.238 229 I HN 0.623 nan 8.210 nan 0.000 0.426 230 I N 7.840 128.460 120.570 0.083 0.000 2.503 230 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 230 I C -2.434 173.703 176.117 0.033 0.000 1.059 230 I CA -1.829 59.526 61.300 0.092 0.000 1.081 230 I CB 2.372 40.413 38.000 0.068 0.000 1.210 230 I HN 0.228 nan 8.210 nan 0.000 0.450 231 P HA 0.139 nan 4.420 nan 0.000 0.271 231 P C -0.059 177.236 177.300 -0.007 0.000 1.220 231 P CA 0.287 63.377 63.100 -0.015 0.000 0.768 231 P CB 1.391 33.084 31.700 -0.012 0.000 0.848 232 G N 1.773 110.554 108.800 -0.032 0.000 3.075 232 G HA2 0.375 4.335 3.960 -0.000 0.000 0.253 232 G HA3 0.375 4.335 3.960 -0.000 0.000 0.253 232 G C 0.923 175.799 174.900 -0.041 0.000 1.353 232 G CA -0.856 44.221 45.100 -0.037 0.000 1.051 232 G HN 0.359 nan 8.290 nan 0.000 0.553 233 L N -0.606 120.589 121.223 -0.046 0.000 2.191 233 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 233 L C 2.099 178.947 176.870 -0.037 0.000 1.103 233 L CA 1.156 55.970 54.840 -0.044 0.000 0.769 233 L CB -0.027 42.003 42.059 -0.048 0.000 0.908 233 L HN 0.394 nan 8.230 nan 0.000 0.438 234 Q N -2.300 117.477 119.800 -0.038 0.000 1.982 234 Q HA 0.386 4.726 4.340 -0.000 0.000 0.208 234 Q C -0.196 175.785 176.000 -0.032 0.000 0.751 234 Q CA 0.391 56.176 55.803 -0.029 0.000 0.914 234 Q CB 2.010 30.734 28.738 -0.023 0.000 1.207 234 Q HN 0.317 nan 8.270 nan 0.000 0.433 235 A N -0.007 122.787 122.820 -0.043 0.000 2.581 235 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 235 A C -1.277 176.269 177.584 -0.063 0.000 1.119 235 A CA -0.440 51.569 52.037 -0.048 0.000 0.670 235 A CB 1.334 20.319 19.000 -0.026 0.000 1.280 235 A HN -0.076 nan 8.150 nan 0.000 0.425 236 V N 0.476 120.346 119.914 -0.072 0.000 2.628 236 V HA 0.611 4.731 4.120 -0.000 0.000 0.306 236 V C -0.096 175.968 176.094 -0.050 0.000 1.045 236 V CA -0.409 61.842 62.300 -0.081 0.000 0.905 236 V CB 1.934 33.673 31.823 -0.140 0.000 0.997 236 V HN 0.873 nan 8.190 nan 0.000 0.436 237 T N 5.810 120.339 114.554 -0.041 0.000 2.733 237 T HA 0.491 4.841 4.350 -0.000 0.000 0.294 237 T C -0.475 174.175 174.700 -0.083 0.000 0.956 237 T CA -0.270 61.811 62.100 -0.032 0.000 0.987 237 T CB 0.556 69.427 68.868 0.006 0.000 0.920 237 T HN 0.187 nan 8.240 nan 0.000 0.470 238 L N 3.795 124.949 121.223 -0.115 0.000 2.276 238 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 238 L C 0.740 177.400 176.870 -0.350 0.000 1.061 238 L CA 0.262 54.971 54.840 -0.218 0.000 0.807 238 L CB 0.933 42.899 42.059 -0.155 0.000 1.177 238 L HN 0.818 nan 8.230 nan 0.000 0.429 239 G N 0.849 109.222 108.800 -0.712 0.000 2.725 239 G HA2 0.639 4.599 3.960 -0.000 0.000 0.288 239 G HA3 0.639 4.599 3.960 -0.000 0.000 0.288 239 G C -0.416 173.951 174.900 -0.888 0.000 1.399 239 G CA -0.181 44.284 45.100 -1.058 0.000 0.859 239 G HN 0.772 nan 8.290 nan 0.000 0.479 240 G N -0.818 107.720 108.800 -0.437 0.000 4.154 240 G HA2 0.522 4.482 3.960 -0.000 0.000 0.228 240 G HA3 0.522 4.482 3.960 -0.000 0.000 0.228 240 G C -0.242 174.725 174.900 0.113 0.000 2.157 240 G CA 0.895 45.962 45.100 -0.055 0.000 1.088 240 G HN 1.765 nan 8.290 nan 0.000 0.506 241 T N -2.156 112.519 114.554 0.202 0.000 3.012 241 T HA 0.695 5.045 4.350 -0.000 0.000 0.330 241 T C -1.954 172.901 174.700 0.259 0.000 1.321 241 T CA -0.914 61.308 62.100 0.204 0.000 1.067 241 T CB 2.363 71.306 68.868 0.124 0.000 1.235 241 T HN 1.157 nan 8.240 nan 0.000 0.479 242 F N 2.690 122.680 119.950 0.066 0.000 3.228 242 F HA 0.454 4.981 4.527 -0.000 0.000 0.390 242 F C -1.037 174.750 175.800 -0.022 0.000 1.235 242 F CA -0.879 57.101 58.000 -0.034 0.000 1.236 242 F CB 1.495 40.413 39.000 -0.137 0.000 1.855 242 F HN 0.723 nan 8.300 nan 0.000 0.647 243 Q N 4.459 124.430 119.800 0.286 0.000 2.430 243 Q HA 0.514 4.854 4.340 -0.000 0.000 0.245 243 Q C -0.488 175.609 176.000 0.161 0.000 1.021 243 Q CA -0.748 55.177 55.803 0.204 0.000 0.867 243 Q CB 2.230 31.041 28.738 0.122 0.000 1.210 243 Q HN 0.348 nan 8.270 nan 0.000 0.487 244 V N 2.033 122.063 119.914 0.193 0.000 2.572 244 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 244 V C 1.428 177.532 176.094 0.017 0.000 1.039 244 V CA 1.151 63.517 62.300 0.110 0.000 1.055 244 V CB 0.553 32.448 31.823 0.120 0.000 0.969 244 V HN 1.114 nan 8.190 nan 0.000 0.482 245 G N 3.905 112.655 108.800 -0.083 0.000 2.241 245 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 245 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 245 G C 0.415 175.258 174.900 -0.094 0.000 0.998 245 G CA 0.198 45.256 45.100 -0.070 0.000 0.621 245 G HN 0.777 nan 8.290 nan 0.000 0.519 246 N N 0.196 118.845 118.700 -0.086 0.000 2.442 246 N HA 0.280 5.020 4.740 -0.000 0.000 0.265 246 N C 0.368 175.809 175.510 -0.116 0.000 1.138 246 N CA -0.376 52.676 53.050 0.002 0.000 0.956 246 N CB 0.207 38.745 38.487 0.086 0.000 1.067 246 N HN 0.377 nan 8.380 nan 0.000 0.474 247 W N 1.938 123.218 121.300 -0.034 0.000 3.132 247 W HA 0.225 4.885 4.660 -0.000 0.000 0.364 247 W C 0.488 177.074 176.519 0.112 0.000 1.129 247 W CA -0.666 56.534 57.345 -0.243 0.000 1.815 247 W CB -0.013 29.293 29.460 -0.257 0.000 1.099 247 W HN 0.511 nan 8.180 nan 0.000 0.605 248 N N 2.309 121.252 118.700 0.406 0.000 2.438 248 N HA -0.086 4.654 4.740 -0.000 0.000 0.267 248 N C 0.875 176.684 175.510 0.498 0.000 1.222 248 N CA 0.665 53.939 53.050 0.373 0.000 0.930 248 N CB 0.674 39.300 38.487 0.232 0.000 1.083 248 N HN 0.440 nan 8.380 nan 0.000 0.476 249 E N 3.782 124.271 120.200 0.482 0.000 2.419 249 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 249 E C -0.117 176.574 176.600 0.151 0.000 1.040 249 E CA -0.215 56.394 56.400 0.349 0.000 0.900 249 E CB 0.083 30.053 29.700 0.451 0.000 1.054 249 E HN 0.374 nan 8.360 nan 0.000 0.462 250 I N 1.935 122.585 120.570 0.133 0.000 2.498 250 I HA 0.212 4.382 4.170 -0.000 0.000 0.301 250 I C 0.250 176.396 176.117 0.049 0.000 0.984 250 I CA -0.996 60.350 61.300 0.077 0.000 1.204 250 I CB 1.115 39.159 38.000 0.073 0.000 1.362 250 I HN 0.092 nan 8.210 nan 0.000 0.471 251 N N 4.260 122.971 118.700 0.018 0.000 2.518 251 N HA 0.027 4.767 4.740 -0.000 0.000 0.266 251 N C -0.206 175.320 175.510 0.027 0.000 1.196 251 N CA -0.053 53.008 53.050 0.017 0.000 0.947 251 N CB 0.713 39.195 38.487 -0.008 0.000 1.098 251 N HN 0.532 nan 8.380 nan 0.000 0.450 252 N N 2.464 121.192 118.700 0.046 0.000 2.430 252 N HA 0.186 4.926 4.740 -0.000 0.000 0.292 252 N C 0.955 176.496 175.510 0.053 0.000 1.051 252 N CA -0.502 52.577 53.050 0.048 0.000 0.917 252 N CB 0.982 39.508 38.487 0.065 0.000 1.164 252 N HN 0.427 nan 8.380 nan 0.000 0.484 253 I N 1.703 122.285 120.570 0.019 0.000 2.127 253 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 253 I C 1.859 178.027 176.117 0.084 0.000 1.075 253 I CA 1.235 62.536 61.300 0.002 0.000 1.334 253 I CB -0.154 37.826 38.000 -0.033 0.000 1.040 253 I HN 0.621 nan 8.210 nan 0.000 0.405 254 Q N 0.530 120.374 119.800 0.073 0.000 2.082 254 Q HA -0.279 4.061 4.340 -0.000 0.000 0.211 254 Q C 1.743 177.812 176.000 0.114 0.000 1.002 254 Q CA 1.912 57.768 55.803 0.087 0.000 0.868 254 Q CB -0.962 27.818 28.738 0.070 0.000 0.931 254 Q HN 0.534 nan 8.270 nan 0.000 0.414 255 D N -0.229 120.238 120.400 0.112 0.000 2.097 255 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 255 D C 1.947 178.333 176.300 0.143 0.000 0.989 255 D CA 1.565 55.631 54.000 0.110 0.000 0.827 255 D CB -0.497 40.359 40.800 0.093 0.000 0.966 255 D HN 0.570 nan 8.370 nan 0.000 0.456 256 H N 0.940 120.041 119.070 0.053 0.000 2.319 256 H HA -0.088 4.468 4.556 -0.000 0.000 0.297 256 H C 1.680 177.078 175.328 0.117 0.000 1.097 256 H CA 2.055 58.145 56.048 0.069 0.000 1.285 256 H CB 0.105 29.885 29.762 0.030 0.000 1.368 256 H HN -0.009 nan 8.280 nan 0.000 0.495 257 N N -0.346 118.574 118.700 0.366 0.000 2.244 257 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 257 N C 2.154 177.769 175.510 0.175 0.000 1.016 257 N CA 1.733 54.955 53.050 0.287 0.000 0.866 257 N CB -0.606 38.014 38.487 0.220 0.000 0.980 257 N HN 0.662 nan 8.380 nan 0.000 0.430 258 T N -0.659 113.969 114.554 0.123 0.000 2.942 258 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 258 T C 2.050 176.774 174.700 0.040 0.000 1.062 258 T CA 0.298 62.447 62.100 0.082 0.000 1.139 258 T CB -0.201 68.709 68.868 0.070 0.000 0.883 258 T HN 0.078 nan 8.240 nan 0.000 0.468 259 I N -0.537 120.047 120.570 0.022 0.000 2.163 259 I HA -0.058 4.112 4.170 -0.000 0.000 0.240 259 I C 2.589 178.657 176.117 -0.082 0.000 1.081 259 I CA 1.417 62.684 61.300 -0.054 0.000 1.353 259 I CB -0.560 37.400 38.000 -0.068 0.000 1.054 259 I HN 0.417 nan 8.210 nan 0.000 0.407 260 W N 2.684 123.862 121.300 -0.203 0.000 2.335 260 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 260 W C 2.199 178.668 176.519 -0.084 0.000 1.213 260 W CA 1.855 59.088 57.345 -0.186 0.000 1.274 260 W CB -0.144 29.157 29.460 -0.265 0.000 1.148 260 W HN 0.233 nan 8.180 nan 0.000 0.498 261 E N -0.602 119.640 120.200 0.071 0.000 2.150 261 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 261 E C 2.429 178.969 176.600 -0.100 0.000 0.985 261 E CA 1.154 57.562 56.400 0.014 0.000 0.814 261 E CB -0.732 29.034 29.700 0.110 0.000 0.752 261 E HN 0.315 nan 8.360 nan 0.000 0.466 262 G N 0.750 109.493 108.800 -0.095 0.000 2.402 262 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 262 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 262 G C 1.688 176.498 174.900 -0.149 0.000 1.162 262 G CA 0.803 45.853 45.100 -0.083 0.000 0.777 262 G HN 0.297 nan 8.290 nan 0.000 0.539 263 C N -0.401 118.740 119.300 -0.265 0.000 2.453 263 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 263 C C 2.979 177.763 174.990 -0.344 0.000 1.262 263 C CA 0.551 59.381 59.018 -0.313 0.000 1.718 263 C CB -1.194 26.306 27.740 -0.401 0.000 2.031 263 C HN 0.581 nan 8.230 nan 0.000 0.480 264 C N 1.289 120.277 119.300 -0.519 0.000 2.409 264 C HA -0.127 4.333 4.460 -0.000 0.000 0.284 264 C C 2.963 177.850 174.990 -0.171 0.000 1.354 264 C CA 1.612 60.379 59.018 -0.418 0.000 1.787 264 C CB -1.617 25.825 27.740 -0.498 0.000 1.900 264 C HN 0.690 nan 8.230 nan 0.000 0.520 265 R N -0.439 119.988 120.500 -0.123 0.000 2.173 265 R HA 0.016 4.356 4.340 -0.000 0.000 0.208 265 R C 2.010 178.309 176.300 -0.001 0.000 1.035 265 R CA 0.931 57.012 56.100 -0.031 0.000 1.004 265 R CB -0.441 29.862 30.300 0.005 0.000 0.917 265 R HN 0.456 nan 8.270 nan 0.000 0.462 266 L N 0.672 121.874 121.223 -0.036 0.000 2.240 266 L HA 0.137 4.477 4.340 -0.000 0.000 0.211 266 L C -0.181 176.680 176.870 -0.014 0.000 1.106 266 L CA 1.512 56.339 54.840 -0.021 0.000 0.793 266 L CB 0.321 42.317 42.059 -0.105 0.000 0.927 266 L HN 0.087 nan 8.230 nan 0.000 0.446 267 E N -1.064 119.109 120.200 -0.046 0.000 2.908 267 E HA 0.221 4.571 4.350 -0.000 0.000 0.291 267 E C -2.121 174.475 176.600 -0.007 0.000 1.154 267 E CA -1.555 54.838 56.400 -0.012 0.000 0.784 267 E CB 1.260 30.939 29.700 -0.034 0.000 1.500 267 E HN 0.023 nan 8.360 nan 0.000 0.382 268 P HA -0.155 nan 4.420 nan 0.000 0.222 268 P C 1.397 178.739 177.300 0.071 0.000 1.142 268 P CA 1.447 64.563 63.100 0.028 0.000 0.788 268 P CB 0.143 31.860 31.700 0.029 0.000 0.767 269 T N -3.748 110.883 114.554 0.129 0.000 2.995 269 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 269 T C 1.717 176.620 174.700 0.339 0.000 1.091 269 T CA 0.549 62.773 62.100 0.207 0.000 1.128 269 T CB -1.196 67.854 68.868 0.304 0.000 0.891 269 T HN 0.052 nan 8.240 nan 0.000 0.492 270 L N 0.723 122.082 121.223 0.226 0.000 2.349 270 L HA -0.057 4.283 4.340 -0.000 0.000 0.220 270 L C 2.843 179.876 176.870 0.272 0.000 1.130 270 L CA 1.226 56.162 54.840 0.160 0.000 0.791 270 L CB -0.611 41.320 42.059 -0.212 0.000 0.918 270 L HN 0.362 nan 8.230 nan 0.000 0.444 271 K N 0.177 120.711 120.400 0.224 0.000 2.304 271 K HA -0.236 4.084 4.320 -0.000 0.000 0.204 271 K C 0.580 177.341 176.600 0.269 0.000 1.044 271 K CA 1.791 58.227 56.287 0.248 0.000 0.932 271 K CB 0.067 32.654 32.500 0.145 0.000 0.735 271 K HN 0.427 nan 8.250 nan 0.000 0.468 272 D N -0.871 119.704 120.400 0.292 0.000 2.527 272 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 272 D C -0.590 175.934 176.300 0.374 0.000 1.217 272 D CA -0.032 54.123 54.000 0.259 0.000 0.819 272 D CB 0.818 41.697 40.800 0.132 0.000 1.061 272 D HN 0.210 nan 8.370 nan 0.000 0.515 273 A N 1.267 124.358 122.820 0.451 0.000 2.440 273 A HA 0.204 4.524 4.320 -0.000 0.000 0.251 273 A C 0.462 178.214 177.584 0.281 0.000 1.089 273 A CA 0.042 52.301 52.037 0.370 0.000 0.779 273 A CB 0.506 19.668 19.000 0.270 0.000 1.022 273 A HN -0.076 nan 8.150 nan 0.000 0.492 274 K N 2.141 122.654 120.400 0.189 0.000 2.276 274 K HA 0.355 4.675 4.320 -0.000 0.000 0.283 274 K C -0.682 175.981 176.600 0.105 0.000 1.044 274 K CA 0.041 56.398 56.287 0.117 0.000 0.944 274 K CB 1.115 33.671 32.500 0.092 0.000 1.012 274 K HN 0.619 nan 8.250 nan 0.000 0.472 275 I N 3.670 124.276 120.570 0.060 0.000 2.416 275 I HA -0.067 4.103 4.170 -0.000 0.000 0.288 275 I C 1.346 177.496 176.117 0.055 0.000 1.051 275 I CA -0.013 61.327 61.300 0.067 0.000 1.375 275 I CB 1.207 39.208 38.000 0.002 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.888 123.848 119.914 0.077 0.000 3.644 276 V HA 0.574 4.694 4.120 -0.000 0.000 0.267 276 V C 0.529 176.668 176.094 0.075 0.000 1.277 276 V CA 0.724 63.065 62.300 0.068 0.000 1.096 276 V CB 0.170 32.037 31.823 0.073 0.000 0.828 276 V HN 0.836 nan 8.190 nan 0.000 0.446 277 G N -0.424 108.429 108.800 0.089 0.000 2.387 277 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 277 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 277 G C -1.891 172.955 174.900 -0.089 0.000 1.509 277 G CA -0.649 44.438 45.100 -0.021 0.000 0.806 277 G HN 0.239 nan 8.290 nan 0.000 0.546 278 E N -0.568 119.328 120.200 -0.506 0.000 2.317 278 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 278 E C -1.671 174.478 176.600 -0.752 0.000 0.885 278 E CA -0.680 55.536 56.400 -0.308 0.000 0.760 278 E CB 2.903 32.553 29.700 -0.084 0.000 1.227 278 E HN 0.465 nan 8.360 nan 0.000 0.434 279 Y N -0.545 119.756 120.300 0.001 0.000 2.597 279 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 279 Y C 0.012 175.886 175.900 -0.044 0.000 1.097 279 Y CA -0.858 57.229 58.100 -0.022 0.000 1.037 279 Y CB 2.368 40.809 38.460 -0.032 0.000 1.305 279 Y HN 0.506 nan 8.280 nan 0.000 0.463 280 T N -0.975 113.617 114.554 0.064 0.000 2.900 280 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 280 T C -0.538 174.034 174.700 -0.213 0.000 1.044 280 T CA -0.479 61.579 62.100 -0.071 0.000 0.995 280 T CB 1.937 70.747 68.868 -0.097 0.000 1.072 280 T HN 1.184 nan 8.240 nan 0.000 0.473 281 G N 1.061 109.645 108.800 -0.361 0.000 2.692 281 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 281 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 281 G C -1.872 172.631 174.900 -0.663 0.000 1.423 281 G CA -0.870 43.932 45.100 -0.497 0.000 0.843 281 G HN 0.561 nan 8.290 nan 0.000 0.486 282 F N 1.192 121.044 119.950 -0.164 0.000 2.361 282 F HA 0.494 5.021 4.527 -0.000 0.000 0.364 282 F C 1.136 176.714 175.800 -0.370 0.000 1.120 282 F CA -0.888 56.898 58.000 -0.356 0.000 1.102 282 F CB 1.367 40.039 39.000 -0.546 0.000 1.183 282 F HN 0.077 nan 8.300 nan 0.000 0.476 283 R N 4.677 125.037 120.500 -0.234 0.000 2.401 283 R HA 0.179 4.518 4.340 -0.000 0.000 0.299 283 R C -2.313 173.877 176.300 -0.184 0.000 1.064 283 R CA -1.533 54.428 56.100 -0.231 0.000 1.000 283 R CB 0.122 30.194 30.300 -0.380 0.000 0.973 283 R HN 0.288 nan 8.270 nan 0.000 0.438 284 P HA 0.015 nan 4.420 nan 0.000 0.263 284 P C -0.332 176.975 177.300 0.011 0.000 1.601 284 P CA 0.014 63.068 63.100 -0.077 0.000 1.161 284 P CB 0.377 32.078 31.700 0.003 0.000 1.730 285 V N 5.073 124.989 119.914 0.003 0.000 2.614 285 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 285 V C 0.933 177.081 176.094 0.091 0.000 1.049 285 V CA 0.247 62.604 62.300 0.094 0.000 1.038 285 V CB 0.254 32.145 31.823 0.113 0.000 0.980 285 V HN 0.532 nan 8.190 nan 0.000 0.481 286 R N 3.833 124.396 120.500 0.104 0.000 2.604 286 R HA 0.308 4.648 4.340 -0.000 0.000 0.261 286 R C -2.396 173.937 176.300 0.056 0.000 1.080 286 R CA -1.094 55.050 56.100 0.072 0.000 0.917 286 R CB 2.181 32.517 30.300 0.059 0.000 1.252 286 R HN 0.411 nan 8.270 nan 0.000 0.456 287 P HA -0.132 nan 4.420 nan 0.000 0.218 287 P C -0.736 176.563 177.300 -0.001 0.000 1.146 287 P CA 1.251 64.351 63.100 -0.001 0.000 0.813 287 P CB 0.307 32.004 31.700 -0.006 0.000 0.778 288 Q N -2.497 117.310 119.800 0.011 0.000 2.435 288 Q HA 0.357 4.696 4.340 -0.000 0.000 0.282 288 Q C -1.296 174.704 176.000 0.000 0.000 1.020 288 Q CA -1.014 54.803 55.803 0.024 0.000 0.820 288 Q CB 2.318 31.055 28.738 -0.001 0.000 1.436 288 Q HN -0.348 nan 8.270 nan 0.000 0.395 289 V N 1.562 121.494 119.914 0.030 0.000 2.715 289 V HA 0.130 4.250 4.120 -0.000 0.000 0.299 289 V C 0.222 176.205 176.094 -0.184 0.000 1.054 289 V CA 0.186 62.409 62.300 -0.129 0.000 1.077 289 V CB 0.877 32.670 31.823 -0.049 0.000 0.972 289 V HN 0.562 nan 8.190 nan 0.000 0.484 290 R N 4.553 124.791 120.500 -0.436 0.000 2.204 290 R HA 0.510 4.850 4.340 -0.000 0.000 0.341 290 R C -1.319 174.800 176.300 -0.302 0.000 1.035 290 R CA -0.589 55.240 56.100 -0.452 0.000 0.887 290 R CB 0.524 30.295 30.300 -0.881 0.000 1.114 290 R HN 0.472 nan 8.270 nan 0.000 0.473 291 L N 5.375 126.547 121.223 -0.086 0.000 2.529 291 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 291 L C -1.559 175.346 176.870 0.058 0.000 0.997 291 L CA -0.222 54.610 54.840 -0.013 0.000 0.885 291 L CB 1.096 43.117 42.059 -0.063 0.000 1.185 291 L HN 0.860 nan 8.230 nan 0.000 0.442 292 E N 3.185 123.432 120.200 0.078 0.000 2.396 292 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 292 E C -1.593 175.067 176.600 0.099 0.000 1.065 292 E CA -1.072 55.380 56.400 0.087 0.000 0.831 292 E CB 1.636 31.383 29.700 0.080 0.000 1.272 292 E HN 0.546 nan 8.360 nan 0.000 0.443 293 R N 0.724 121.256 120.500 0.053 0.000 2.560 293 R HA 0.344 4.684 4.340 -0.000 0.000 0.270 293 R C -0.826 175.489 176.300 0.025 0.000 1.074 293 R CA -0.124 55.981 56.100 0.009 0.000 1.140 293 R CB 1.070 31.366 30.300 -0.007 0.000 1.073 293 R HN 0.709 nan 8.270 nan 0.000 0.527 294 E N 2.186 122.367 120.200 -0.031 0.000 2.343 294 E HA 0.074 4.424 4.350 -0.000 0.000 0.288 294 E C -1.615 174.941 176.600 -0.073 0.000 0.907 294 E CA -0.481 55.913 56.400 -0.009 0.000 0.792 294 E CB 1.333 31.097 29.700 0.106 0.000 1.275 294 E HN 0.591 nan 8.360 nan 0.000 0.402 295 Q N 3.872 123.633 119.800 -0.065 0.000 2.288 295 Q HA 0.372 4.711 4.340 -0.000 0.000 0.258 295 Q C -0.421 175.505 176.000 -0.123 0.000 0.957 295 Q CA -0.083 55.667 55.803 -0.089 0.000 0.919 295 Q CB 1.421 30.113 28.738 -0.077 0.000 1.185 295 Q HN 0.454 nan 8.270 nan 0.000 0.408 296 L N 3.558 124.686 121.223 -0.158 0.000 2.313 296 L HA 0.528 4.867 4.340 -0.000 0.000 0.283 296 L C -0.269 176.339 176.870 -0.436 0.000 1.013 296 L CA -0.580 54.077 54.840 -0.304 0.000 0.816 296 L CB 1.505 43.444 42.059 -0.199 0.000 1.236 296 L HN 0.509 nan 8.230 nan 0.000 0.419 297 R N 3.610 123.748 120.500 -0.605 0.000 2.494 297 R HA 0.593 4.932 4.340 -0.000 0.000 0.305 297 R C -1.575 174.304 176.300 -0.701 0.000 0.959 297 R CA -0.493 55.325 56.100 -0.469 0.000 0.864 297 R CB 1.824 31.992 30.300 -0.220 0.000 1.159 297 R HN 0.299 nan 8.270 nan 0.000 0.446 298 F N 1.760 121.722 119.950 0.020 0.000 2.771 298 F HA 0.339 4.866 4.527 -0.000 0.000 0.365 298 F C 1.086 176.895 175.800 0.015 0.000 1.169 298 F CA -0.306 57.709 58.000 0.024 0.000 1.093 298 F CB 1.654 40.674 39.000 0.033 0.000 1.363 298 F HN 0.883 nan 8.300 nan 0.000 0.496 299 G N 1.881 110.757 108.800 0.126 0.000 2.846 299 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G C 1.250 176.178 174.900 0.047 0.000 1.210 299 G CA 0.782 45.928 45.100 0.077 0.000 0.972 299 G HN 0.694 nan 8.290 nan 0.000 0.567 300 S N 0.189 115.922 115.700 0.054 0.000 2.524 300 S HA 0.423 4.893 4.470 -0.000 0.000 0.215 300 S C 1.125 175.750 174.600 0.043 0.000 0.986 300 S CA 1.304 59.525 58.200 0.035 0.000 0.911 300 S CB -0.211 63.006 63.200 0.028 0.000 0.805 300 S HN 1.389 nan 8.310 nan 0.000 0.501 301 S N 2.602 118.351 115.700 0.082 0.000 2.455 301 S HA 0.301 4.771 4.470 -0.000 0.000 0.278 301 S C -0.468 174.176 174.600 0.072 0.000 1.216 301 S CA -0.451 57.811 58.200 0.103 0.000 1.055 301 S CB -0.242 63.074 63.200 0.193 0.000 0.939 301 S HN 0.396 nan 8.310 nan 0.000 0.494 302 N N 3.856 122.578 118.700 0.036 0.000 2.949 302 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 302 N C -0.501 175.014 175.510 0.009 0.000 1.113 302 N CA -0.173 52.877 53.050 0.000 0.000 0.980 302 N CB 1.169 39.645 38.487 -0.020 0.000 1.256 302 N HN 0.726 nan 8.380 nan 0.000 0.508 303 T N -1.238 113.338 114.554 0.037 0.000 2.795 303 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 303 T C 0.129 174.821 174.700 -0.013 0.000 0.980 303 T CA -0.809 61.315 62.100 0.040 0.000 1.012 303 T CB 1.726 70.663 68.868 0.116 0.000 0.936 303 T HN 0.036 nan 8.240 nan 0.000 0.457 304 E N 2.148 122.324 120.200 -0.040 0.000 2.319 304 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 304 E C -0.657 175.880 176.600 -0.105 0.000 1.050 304 E CA -0.660 55.694 56.400 -0.077 0.000 0.878 304 E CB 2.052 31.703 29.700 -0.082 0.000 1.066 304 E HN 0.526 nan 8.360 nan 0.000 0.406 305 V N 3.645 123.454 119.914 -0.175 0.000 2.623 305 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 305 V C -0.282 175.612 176.094 -0.334 0.000 1.054 305 V CA -0.627 61.486 62.300 -0.311 0.000 0.882 305 V CB 1.669 33.175 31.823 -0.529 0.000 1.002 305 V HN 0.476 nan 8.190 nan 0.000 0.424 306 I N 4.139 124.543 120.570 -0.277 0.000 2.406 306 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 306 I C -0.473 175.520 176.117 -0.207 0.000 0.999 306 I CA -0.584 60.608 61.300 -0.180 0.000 1.124 306 I CB 1.533 39.509 38.000 -0.040 0.000 1.289 306 I HN 0.643 nan 8.210 nan 0.000 0.441 307 H N 4.447 123.533 119.070 0.026 0.000 2.472 307 H HA 0.432 4.988 4.556 -0.000 0.000 0.335 307 H C -0.178 175.171 175.328 0.036 0.000 1.136 307 H CA -0.471 55.630 56.048 0.090 0.000 1.264 307 H CB 1.050 30.870 29.762 0.097 0.000 1.486 307 H HN 0.417 nan 8.280 nan 0.000 0.517 308 N N 2.240 121.086 118.700 0.244 0.000 2.793 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 308 N C -2.037 173.663 175.510 0.317 0.000 1.308 308 N CA -0.579 52.563 53.050 0.153 0.000 0.781 308 N CB 0.263 38.826 38.487 0.127 0.000 1.439 308 N HN 0.622 nan 8.380 nan 0.000 0.562 309 Y N -0.692 119.625 120.300 0.029 0.000 2.713 309 Y HA 0.664 5.213 4.550 -0.000 0.000 0.335 309 Y C 0.606 176.343 175.900 -0.272 0.000 1.222 309 Y CA -0.649 57.447 58.100 -0.007 0.000 1.061 309 Y CB 0.787 39.310 38.460 0.105 0.000 1.314 309 Y HN 0.305 nan 8.280 nan 0.000 0.453 310 G N 0.788 109.640 108.800 0.087 0.000 2.130 310 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.216 310 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.216 310 G C -0.168 174.627 174.900 -0.175 0.000 0.999 310 G CA 0.259 45.351 45.100 -0.013 0.000 0.686 310 G HN 1.096 nan 8.290 nan 0.000 0.515 311 H N 0.344 119.368 119.070 -0.076 0.000 2.562 311 H HA 0.394 4.950 4.556 -0.000 0.000 0.272 311 H C 2.230 177.206 175.328 -0.587 0.000 1.019 311 H CA 1.403 57.209 56.048 -0.403 0.000 1.160 311 H CB -0.014 29.533 29.762 -0.359 0.000 1.334 311 H HN 1.277 nan 8.280 nan 0.000 0.611 312 G N 0.508 109.317 108.800 0.014 0.000 2.594 312 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.297 312 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.297 312 G C 1.228 176.248 174.900 0.201 0.000 1.273 312 G CA 0.070 45.319 45.100 0.248 0.000 0.974 312 G HN 0.589 nan 8.290 nan 0.000 0.552 313 G N -0.681 108.423 108.800 0.506 0.000 3.474 313 G HA2 0.512 4.472 3.960 -0.000 0.000 0.269 313 G HA3 0.512 4.472 3.960 -0.000 0.000 0.269 313 G C 0.311 175.438 174.900 0.380 0.000 1.339 313 G CA 1.190 46.466 45.100 0.293 0.000 1.258 313 G HN 1.662 nan 8.290 nan 0.000 0.560 314 Y N -4.334 116.047 120.300 0.135 0.000 2.979 314 Y HA 0.355 4.905 4.550 -0.000 0.000 0.251 314 Y C 1.359 177.313 175.900 0.090 0.000 1.092 314 Y CA -1.242 56.892 58.100 0.056 0.000 1.206 314 Y CB -0.354 38.183 38.460 0.129 0.000 1.254 314 Y HN -0.032 nan 8.280 nan 0.000 0.625 315 G N 1.973 110.684 108.800 -0.149 0.000 2.491 315 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 315 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 315 G C 1.386 176.281 174.900 -0.009 0.000 1.180 315 G CA 1.715 46.729 45.100 -0.144 0.000 0.774 315 G HN 0.432 nan 8.290 nan 0.000 0.562 316 L N 0.251 121.492 121.223 0.030 0.000 2.017 316 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 316 L C 3.210 180.243 176.870 0.271 0.000 1.073 316 L CA 1.667 56.572 54.840 0.108 0.000 0.745 316 L CB -0.850 41.228 42.059 0.032 0.000 0.894 316 L HN 0.178 nan 8.230 nan 0.000 0.432 317 T N -0.515 114.087 114.554 0.080 0.000 2.822 317 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 317 T C 1.624 176.375 174.700 0.085 0.000 1.064 317 T CA 1.488 63.519 62.100 -0.114 0.000 1.131 317 T CB -0.026 68.557 68.868 -0.476 0.000 0.858 317 T HN 0.302 nan 8.240 nan 0.000 0.483 318 I N 0.287 120.973 120.570 0.193 0.000 4.338 318 I HA 0.079 4.248 4.170 -0.000 0.000 0.329 318 I C 2.184 178.398 176.117 0.161 0.000 1.378 318 I CA -0.152 61.303 61.300 0.259 0.000 1.170 318 I CB 0.134 38.316 38.000 0.303 0.000 1.206 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 H N 0.759 119.878 119.070 0.081 0.000 2.325 319 H HA -0.347 4.209 4.556 -0.000 0.000 0.293 319 H C 1.849 177.218 175.328 0.068 0.000 1.106 319 H CA 2.241 58.301 56.048 0.020 0.000 1.247 319 H CB -1.205 28.634 29.762 0.128 0.000 1.359 319 H HN 0.609 nan 8.280 nan 0.000 0.488 320 W N 2.915 123.764 121.300 -0.751 0.000 2.363 320 W HA -0.107 4.553 4.660 -0.000 0.000 0.296 320 W C 2.603 178.956 176.519 -0.277 0.000 1.212 320 W CA 1.661 58.674 57.345 -0.553 0.000 1.260 320 W CB -0.408 28.647 29.460 -0.675 0.000 1.131 320 W HN 0.410 nan 8.180 nan 0.000 0.530 321 G N 0.520 109.273 108.800 -0.077 0.000 2.480 321 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G C 1.507 176.022 174.900 -0.641 0.000 1.200 321 G CA 1.727 46.758 45.100 -0.116 0.000 0.782 321 G HN 0.320 nan 8.290 nan 0.000 0.554 322 C N 1.153 119.957 119.300 -0.827 0.000 2.401 322 C HA 0.035 4.495 4.460 -0.000 0.000 0.276 322 C C 3.555 178.215 174.990 -0.550 0.000 1.233 322 C CA 0.959 59.435 59.018 -0.904 0.000 1.753 322 C CB -1.218 26.217 27.740 -0.507 0.000 2.029 322 C HN 0.587 nan 8.230 nan 0.000 0.478 323 A N 0.431 122.955 122.820 -0.493 0.000 1.883 323 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 323 A C 2.148 179.424 177.584 -0.513 0.000 1.186 323 A CA 1.646 53.386 52.037 -0.495 0.000 0.624 323 A CB -0.667 17.936 19.000 -0.662 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 L N -1.002 119.851 121.223 -0.617 0.000 2.042 324 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 324 L C 2.705 179.456 176.870 -0.199 0.000 1.076 324 L CA 1.860 56.458 54.840 -0.403 0.000 0.749 324 L CB -0.558 41.324 42.059 -0.295 0.000 0.893 324 L HN 0.485 nan 8.230 nan 0.000 0.432 325 E N 0.334 120.405 120.200 -0.216 0.000 2.038 325 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 325 E C 2.103 178.671 176.600 -0.054 0.000 1.000 325 E CA 1.636 57.985 56.400 -0.085 0.000 0.803 325 E CB -0.326 29.270 29.700 -0.173 0.000 0.750 325 E HN 0.168 nan 8.360 nan 0.000 0.448 326 V N 0.901 120.743 119.914 -0.119 0.000 2.392 326 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 326 V C 2.337 178.455 176.094 0.039 0.000 1.059 326 V CA 1.848 64.123 62.300 -0.042 0.000 1.051 326 V CB -1.038 30.737 31.823 -0.079 0.000 0.658 326 V HN 0.478 nan 8.190 nan 0.000 0.455 327 A N -0.008 122.815 122.820 0.004 0.000 1.865 327 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 327 A C 2.334 180.070 177.584 0.253 0.000 1.191 327 A CA 2.402 54.523 52.037 0.139 0.000 0.623 327 A CB -0.581 18.435 19.000 0.026 0.000 0.826 327 A HN 0.560 nan 8.150 nan 0.000 0.444 328 K N -0.131 120.355 120.400 0.143 0.000 2.020 328 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 328 K C 1.958 178.632 176.600 0.123 0.000 1.050 328 K CA 1.950 58.322 56.287 0.142 0.000 0.929 328 K CB -0.468 32.093 32.500 0.102 0.000 0.714 328 K HN 0.489 nan 8.250 nan 0.000 0.443 329 L N -0.029 121.253 121.223 0.098 0.000 2.012 329 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 329 L C 2.597 179.500 176.870 0.055 0.000 1.073 329 L CA 1.470 56.347 54.840 0.062 0.000 0.748 329 L CB -0.752 41.338 42.059 0.052 0.000 0.891 329 L HN 0.227 nan 8.230 nan 0.000 0.431 330 F N 1.372 121.300 119.950 -0.036 0.000 2.236 330 F HA -0.157 4.370 4.527 -0.000 0.000 0.302 330 F C 2.086 177.777 175.800 -0.182 0.000 1.073 330 F CA 1.313 59.257 58.000 -0.094 0.000 1.336 330 F CB -0.392 38.564 39.000 -0.074 0.000 1.040 330 F HN -0.022 nan 8.300 nan 0.000 0.507 331 G N 0.284 109.070 108.800 -0.023 0.000 2.414 331 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G C 1.721 176.493 174.900 -0.214 0.000 1.188 331 G CA 0.688 45.693 45.100 -0.157 0.000 0.783 331 G HN 0.327 nan 8.290 nan 0.000 0.537 332 K N 0.009 120.344 120.400 -0.108 0.000 2.074 332 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 332 K C 2.548 179.041 176.600 -0.178 0.000 1.048 332 K CA 1.164 57.388 56.287 -0.105 0.000 0.926 332 K CB -0.463 32.005 32.500 -0.054 0.000 0.713 332 K HN 0.194 nan 8.250 nan 0.000 0.444 333 V N 2.019 121.784 119.914 -0.249 0.000 2.287 333 V HA -0.256 3.863 4.120 -0.000 0.000 0.248 333 V C 2.266 178.136 176.094 -0.374 0.000 1.053 333 V CA 1.646 63.766 62.300 -0.300 0.000 1.027 333 V CB -0.356 31.248 31.823 -0.365 0.000 0.646 333 V HN 0.305 nan 8.190 nan 0.000 0.447 334 L N 0.257 121.147 121.223 -0.555 0.000 2.083 334 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 334 L C 2.722 179.436 176.870 -0.261 0.000 1.083 334 L CA 2.221 56.780 54.840 -0.468 0.000 0.752 334 L CB -0.796 40.924 42.059 -0.565 0.000 0.899 334 L HN 0.606 nan 8.230 nan 0.000 0.433 335 E N 0.437 120.515 120.200 -0.204 0.000 2.110 335 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 335 E C 1.644 178.181 176.600 -0.104 0.000 0.988 335 E CA 1.331 57.658 56.400 -0.122 0.000 0.804 335 E CB -0.348 29.306 29.700 -0.076 0.000 0.745 335 E HN 0.546 nan 8.360 nan 0.000 0.458 336 E N 0.745 120.876 120.200 -0.116 0.000 2.265 336 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 336 E C 2.086 178.631 176.600 -0.092 0.000 0.996 336 E CA 0.762 57.106 56.400 -0.093 0.000 0.832 336 E CB -0.178 29.465 29.700 -0.095 0.000 0.756 336 E HN 0.272 nan 8.360 nan 0.000 0.491 337 R N 0.900 121.330 120.500 -0.117 0.000 2.317 337 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 337 R C -0.074 176.175 176.300 -0.085 0.000 0.914 337 R CA 0.268 56.306 56.100 -0.103 0.000 1.060 337 R CB 0.116 30.338 30.300 -0.131 0.000 1.015 337 R HN -0.013 nan 8.270 nan 0.000 0.498 338 N N 0.666 119.317 118.700 -0.081 0.000 2.741 338 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 338 N C -0.569 174.902 175.510 -0.065 0.000 1.115 338 N CA 1.457 54.470 53.050 -0.062 0.000 0.724 338 N CB -1.426 37.033 38.487 -0.047 0.000 1.090 338 N HN 0.385 nan 8.380 nan 0.000 0.558 339 L N 0.000 121.168 121.223 -0.091 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 339 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502