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 1wur_1_D DATA FIRST_RESID 32 DATA SEQUENCE EVDLERLQAL AAEWLQVIGE DPGREGLLKT PERVAKAWAF LTRGYRQRLE DATA SEQUENCE EVVGGAVFPA EGSEMVVVKG VEFYSMCEHH LLPFFGKVHI GYIPDGKILG DATA SEQUENCE LSKFARIVDM FARRLQVQER LAVQIAEAIQ EVLEPQGVGV VVEGVHLCMM DATA SEQUENCE MRGVEKQHSR TVTSAMLGVF RENQKTREEF LSHLR 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.609 176.600 0.014 0.000 1.382 32 E CA 0.000 56.408 56.400 0.013 0.000 0.976 32 E CB 0.000 29.711 29.700 0.018 0.000 0.812 33 V N 1.901 121.831 119.914 0.026 0.000 2.607 33 V HA 0.552 4.676 4.120 0.007 0.000 0.289 33 V C 0.105 176.212 176.094 0.022 0.000 1.053 33 V CA -0.367 61.949 62.300 0.026 0.000 0.996 33 V CB 1.219 33.072 31.823 0.050 0.000 0.995 33 V HN 0.286 nan 8.190 nan 0.000 0.476 34 D N 3.456 123.863 120.400 0.012 0.000 2.383 34 D HA 0.180 4.824 4.640 0.007 0.000 0.245 34 D C 1.039 177.347 176.300 0.013 0.000 1.263 34 D CA 0.199 54.204 54.000 0.009 0.000 0.936 34 D CB 0.618 41.418 40.800 0.000 0.000 1.053 34 D HN 0.670 nan 8.370 nan 0.000 0.507 35 L N 2.749 123.984 121.223 0.021 0.000 2.131 35 L HA -0.129 4.215 4.340 0.007 0.000 0.210 35 L C 2.153 179.032 176.870 0.016 0.000 1.092 35 L CA 0.739 55.594 54.840 0.025 0.000 0.759 35 L CB -0.140 41.937 42.059 0.030 0.000 0.903 35 L HN 0.338 nan 8.230 nan 0.000 0.435 36 E N 0.124 120.330 120.200 0.011 0.000 2.106 36 E HA -0.209 4.145 4.350 0.007 0.000 0.192 36 E C 2.202 178.805 176.600 0.004 0.000 0.984 36 E CA 0.936 57.341 56.400 0.008 0.000 0.806 36 E CB -0.129 29.575 29.700 0.007 0.000 0.750 36 E HN 0.415 nan 8.360 nan 0.000 0.458 37 R N 0.564 121.064 120.500 0.000 0.000 2.090 37 R HA -0.001 4.343 4.340 0.007 0.000 0.228 37 R C 2.547 178.838 176.300 -0.015 0.000 1.110 37 R CA 0.552 56.649 56.100 -0.006 0.000 0.973 37 R CB -0.122 30.172 30.300 -0.010 0.000 0.869 37 R HN 0.104 nan 8.270 nan 0.000 0.440 38 L N 0.462 121.674 121.223 -0.019 0.000 2.046 38 L HA -0.213 4.131 4.340 0.007 0.000 0.208 38 L C 2.562 179.415 176.870 -0.028 0.000 1.077 38 L CA 1.542 56.357 54.840 -0.042 0.000 0.747 38 L CB -0.465 41.579 42.059 -0.025 0.000 0.896 38 L HN 0.349 nan 8.230 nan 0.000 0.432 39 Q N -0.361 119.437 119.800 -0.003 0.000 2.084 39 Q HA -0.209 4.135 4.340 0.007 0.000 0.202 39 Q C 2.419 178.427 176.000 0.014 0.000 0.978 39 Q CA 1.688 57.497 55.803 0.009 0.000 0.844 39 Q CB -0.258 28.489 28.738 0.015 0.000 0.898 39 Q HN 0.566 nan 8.270 nan 0.000 0.426 40 A N 0.736 123.564 122.820 0.012 0.000 1.930 40 A HA -0.140 4.184 4.320 0.007 0.000 0.217 40 A C 2.055 179.658 177.584 0.032 0.000 1.175 40 A CA 1.030 53.079 52.037 0.020 0.000 0.627 40 A CB -0.583 18.425 19.000 0.014 0.000 0.815 40 A HN 0.272 nan 8.150 nan 0.000 0.443 41 L N -0.895 120.340 121.223 0.019 0.000 2.056 41 L HA -0.157 4.188 4.340 0.007 0.000 0.207 41 L C 3.073 179.993 176.870 0.083 0.000 1.078 41 L CA 1.022 55.885 54.840 0.039 0.000 0.749 41 L CB -0.509 41.539 42.059 -0.017 0.000 0.901 41 L HN 0.426 nan 8.230 nan 0.000 0.433 42 A N -0.006 122.830 122.820 0.027 0.000 1.930 42 A HA -0.110 4.214 4.320 0.007 0.000 0.217 42 A C 2.532 180.193 177.584 0.128 0.000 1.175 42 A CA 1.532 53.600 52.037 0.050 0.000 0.627 42 A CB -0.632 18.362 19.000 -0.010 0.000 0.815 42 A HN 0.380 nan 8.150 nan 0.000 0.443 43 A N -0.322 122.550 122.820 0.086 0.000 1.902 43 A HA -0.191 4.133 4.320 0.007 0.000 0.217 43 A C 2.022 179.662 177.584 0.093 0.000 1.181 43 A CA 1.838 53.922 52.037 0.079 0.000 0.623 43 A CB -0.486 18.544 19.000 0.050 0.000 0.818 43 A HN 0.662 nan 8.150 nan 0.000 0.443 44 E N -1.372 118.889 120.200 0.102 0.000 2.152 44 E HA -0.169 4.186 4.350 0.007 0.000 0.192 44 E C 1.842 178.508 176.600 0.109 0.000 0.983 44 E CA 0.607 57.057 56.400 0.084 0.000 0.818 44 E CB -0.244 29.498 29.700 0.070 0.000 0.758 44 E HN 0.793 nan 8.360 nan 0.000 0.467 45 W N 1.330 122.621 121.300 -0.016 0.000 2.338 45 W HA -0.220 4.445 4.660 0.007 0.000 0.304 45 W C 1.624 178.142 176.519 -0.002 0.000 1.212 45 W CA 1.153 58.490 57.345 -0.013 0.000 1.264 45 W CB -0.275 29.171 29.460 -0.024 0.000 1.142 45 W HN 0.151 nan 8.180 nan 0.000 0.512 46 L N 0.412 121.769 121.223 0.222 0.000 2.042 46 L HA -0.301 4.044 4.340 0.007 0.000 0.210 46 L C 2.690 179.578 176.870 0.029 0.000 1.076 46 L CA 1.664 56.579 54.840 0.126 0.000 0.749 46 L CB -1.017 41.110 42.059 0.113 0.000 0.893 46 L HN 0.055 nan 8.230 nan 0.000 0.432 47 Q N -0.573 119.235 119.800 0.013 0.000 2.016 47 Q HA -0.164 4.180 4.340 0.007 0.000 0.200 47 Q C 2.350 178.311 176.000 -0.065 0.000 0.978 47 Q CA 1.529 57.321 55.803 -0.018 0.000 0.833 47 Q CB -0.298 28.435 28.738 -0.009 0.000 0.895 47 Q HN 0.343 nan 8.270 nan 0.000 0.427 48 V N 2.229 122.072 119.914 -0.119 0.000 2.392 48 V HA -0.239 3.885 4.120 0.007 0.000 0.249 48 V C 2.235 178.204 176.094 -0.208 0.000 1.059 48 V CA 1.834 64.024 62.300 -0.184 0.000 1.051 48 V CB -0.858 30.796 31.823 -0.281 0.000 0.658 48 V HN 0.492 nan 8.190 nan 0.000 0.455 49 I N -1.243 119.185 120.570 -0.237 0.000 3.444 49 I HA 0.349 4.523 4.170 0.007 0.000 0.287 49 I C 1.438 177.507 176.117 -0.080 0.000 1.302 49 I CA 1.003 62.196 61.300 -0.178 0.000 1.368 49 I CB -0.522 37.383 38.000 -0.159 0.000 1.048 49 I HN 0.371 nan 8.210 nan 0.000 0.487 50 G N 0.545 109.307 108.800 -0.064 0.000 2.163 50 G HA2 -0.177 3.787 3.960 0.007 0.000 0.213 50 G HA3 -0.177 3.787 3.960 0.007 0.000 0.213 50 G C 0.001 174.894 174.900 -0.012 0.000 0.991 50 G CA -0.239 44.841 45.100 -0.033 0.000 0.653 50 G HN 0.429 nan 8.290 nan 0.000 0.518 51 E N 0.087 120.285 120.200 -0.003 0.000 2.302 51 E HA 0.497 4.851 4.350 0.007 0.000 0.255 51 E C -0.947 175.661 176.600 0.013 0.000 1.099 51 E CA -0.525 55.883 56.400 0.014 0.000 0.929 51 E CB 1.234 30.954 29.700 0.034 0.000 1.203 51 E HN 0.132 nan 8.360 nan 0.000 0.459 52 D N 0.573 120.984 120.400 0.018 0.000 2.461 52 D HA 0.265 4.910 4.640 0.007 0.000 0.240 52 D C -2.095 174.218 176.300 0.022 0.000 1.094 52 D CA -2.244 51.766 54.000 0.016 0.000 0.868 52 D CB 1.359 42.167 40.800 0.012 0.000 1.062 52 D HN -0.091 nan 8.370 nan 0.000 0.530 53 P HA 0.009 nan 4.420 nan 0.000 0.223 53 P C 1.233 178.547 177.300 0.023 0.000 1.144 53 P CA 0.717 63.835 63.100 0.030 0.000 0.783 53 P CB 0.371 32.089 31.700 0.031 0.000 0.771 54 G N -1.009 107.801 108.800 0.017 0.000 2.650 54 G HA2 -0.085 3.880 3.960 0.007 0.000 0.214 54 G HA3 -0.085 3.880 3.960 0.007 0.000 0.214 54 G C 0.745 175.652 174.900 0.013 0.000 1.136 54 G CA -0.189 44.919 45.100 0.014 0.000 0.789 54 G HN 0.213 nan 8.290 nan 0.000 0.536 55 R N 0.315 120.824 120.500 0.015 0.000 2.640 55 R HA 0.032 4.376 4.340 0.007 0.000 0.270 55 R C 1.489 177.797 176.300 0.013 0.000 1.024 55 R CA 0.143 56.251 56.100 0.014 0.000 1.085 55 R CB 0.619 30.930 30.300 0.017 0.000 0.963 55 R HN 0.267 nan 8.270 nan 0.000 0.426 56 E N 2.191 122.397 120.200 0.010 0.000 2.097 56 E HA -0.158 4.197 4.350 0.007 0.000 0.196 56 E C 1.700 178.306 176.600 0.010 0.000 1.000 56 E CA 2.102 58.507 56.400 0.009 0.000 0.804 56 E CB -0.326 29.378 29.700 0.006 0.000 0.740 56 E HN 0.830 nan 8.360 nan 0.000 0.454 57 G N -0.413 108.394 108.800 0.012 0.000 2.598 57 G HA2 -0.082 3.882 3.960 0.007 0.000 0.215 57 G HA3 -0.082 3.882 3.960 0.007 0.000 0.215 57 G C 1.275 176.186 174.900 0.018 0.000 1.131 57 G CA 0.570 45.678 45.100 0.013 0.000 0.785 57 G HN 0.314 nan 8.290 nan 0.000 0.539 58 L N -0.177 121.059 121.223 0.021 0.000 2.766 58 L HA 0.337 4.681 4.340 0.007 0.000 0.242 58 L C 2.260 179.145 176.870 0.026 0.000 1.136 58 L CA -0.195 54.662 54.840 0.028 0.000 0.933 58 L CB 0.101 42.181 42.059 0.035 0.000 1.241 58 L HN 0.113 nan 8.230 nan 0.000 0.522 59 L N 0.207 121.441 121.223 0.019 0.000 2.013 59 L HA -0.252 4.092 4.340 0.007 0.000 0.212 59 L C 2.085 178.965 176.870 0.017 0.000 1.073 59 L CA 1.628 56.478 54.840 0.016 0.000 0.753 59 L CB -0.393 41.673 42.059 0.012 0.000 0.890 59 L HN 0.248 nan 8.230 nan 0.000 0.432 60 K N -1.020 119.388 120.400 0.015 0.000 2.387 60 K HA 0.092 4.416 4.320 0.007 0.000 0.198 60 K C 1.753 178.364 176.600 0.019 0.000 1.022 60 K CA 0.151 56.446 56.287 0.013 0.000 1.128 60 K CB 0.424 32.928 32.500 0.006 0.000 0.853 60 K HN 0.267 nan 8.250 nan 0.000 0.523 61 T N 1.797 116.366 114.554 0.026 0.000 2.684 61 T HA -0.092 4.262 4.350 0.007 0.000 0.267 61 T C -1.097 173.627 174.700 0.040 0.000 1.036 61 T CA 1.185 63.306 62.100 0.035 0.000 1.148 61 T CB -0.802 68.093 68.868 0.044 0.000 0.863 61 T HN 0.135 nan 8.240 nan 0.000 0.436 62 P HA -0.103 nan 4.420 nan 0.000 0.216 62 P C 1.465 178.785 177.300 0.033 0.000 1.153 62 P CA 1.122 64.245 63.100 0.037 0.000 0.858 62 P CB 0.001 31.722 31.700 0.035 0.000 0.789 63 E N -0.226 119.991 120.200 0.029 0.000 2.047 63 E HA -0.198 4.157 4.350 0.007 0.000 0.191 63 E C 2.092 178.710 176.600 0.031 0.000 0.987 63 E CA 0.969 57.384 56.400 0.026 0.000 0.799 63 E CB -0.134 29.576 29.700 0.017 0.000 0.752 63 E HN 0.080 nan 8.360 nan 0.000 0.449 64 R N 0.004 120.521 120.500 0.027 0.000 2.096 64 R HA -0.102 4.242 4.340 0.007 0.000 0.235 64 R C 2.457 178.789 176.300 0.054 0.000 1.127 64 R CA 1.314 57.428 56.100 0.024 0.000 0.968 64 R CB -0.176 30.130 30.300 0.011 0.000 0.861 64 R HN 0.138 nan 8.270 nan 0.000 0.440 65 V N 0.878 120.839 119.914 0.079 0.000 2.358 65 V HA -0.209 3.915 4.120 0.007 0.000 0.246 65 V C 2.427 178.645 176.094 0.207 0.000 1.047 65 V CA 1.890 64.281 62.300 0.151 0.000 1.035 65 V CB -0.637 31.250 31.823 0.106 0.000 0.658 65 V HN 0.388 nan 8.190 nan 0.000 0.452 66 A N -0.002 122.887 122.820 0.116 0.000 1.877 66 A HA -0.225 4.100 4.320 0.007 0.000 0.216 66 A C 2.299 179.968 177.584 0.142 0.000 1.186 66 A CA 1.915 54.019 52.037 0.113 0.000 0.620 66 A CB -0.415 18.619 19.000 0.057 0.000 0.822 66 A HN 0.536 nan 8.150 nan 0.000 0.443 67 K N -0.267 120.193 120.400 0.100 0.000 2.097 67 K HA -0.038 4.286 4.320 0.007 0.000 0.206 67 K C 2.328 178.993 176.600 0.108 0.000 1.049 67 K CA 1.028 57.366 56.287 0.085 0.000 0.933 67 K CB -0.339 32.182 32.500 0.035 0.000 0.717 67 K HN 0.439 nan 8.250 nan 0.000 0.442 68 A N 0.908 123.786 122.820 0.096 0.000 1.865 68 A HA -0.178 4.146 4.320 0.007 0.000 0.217 68 A C 1.790 179.407 177.584 0.054 0.000 1.191 68 A CA 1.335 53.399 52.037 0.045 0.000 0.623 68 A CB -0.967 18.033 19.000 -0.001 0.000 0.826 68 A HN 0.433 nan 8.150 nan 0.000 0.444 69 W N -0.345 120.982 121.300 0.045 0.000 2.425 69 W HA 0.066 4.731 4.660 0.008 0.000 0.277 69 W C 2.673 179.227 176.519 0.059 0.000 1.231 69 W CA 1.211 58.581 57.345 0.041 0.000 1.248 69 W CB -0.126 29.335 29.460 0.002 0.000 1.117 69 W HN 0.416 nan 8.180 nan 0.000 0.568 70 A N -0.640 122.328 122.820 0.247 0.000 1.898 70 A HA -0.188 4.136 4.320 0.007 0.000 0.216 70 A C 1.778 179.443 177.584 0.136 0.000 1.181 70 A CA 1.414 53.554 52.037 0.172 0.000 0.620 70 A CB -1.140 17.944 19.000 0.139 0.000 0.819 70 A HN 0.334 nan 8.150 nan 0.000 0.442 71 F N 0.499 120.443 119.950 -0.010 0.000 2.163 71 F HA 0.005 4.535 4.527 0.006 0.000 0.297 71 F C 1.742 177.485 175.800 -0.096 0.000 1.094 71 F CA 1.321 59.287 58.000 -0.057 0.000 1.290 71 F CB -0.148 38.802 39.000 -0.084 0.000 1.017 71 F HN 0.101 nan 8.300 nan 0.000 0.483 72 L N -0.078 121.099 121.223 -0.077 0.000 2.362 72 L HA -0.102 4.242 4.340 0.007 0.000 0.219 72 L C 1.668 178.412 176.870 -0.210 0.000 1.134 72 L CA 1.496 56.188 54.840 -0.248 0.000 0.807 72 L CB -0.921 40.876 42.059 -0.438 0.000 0.927 72 L HN 0.340 nan 8.230 nan 0.000 0.447 73 T N -4.339 110.175 114.554 -0.068 0.000 3.132 73 T HA 0.070 4.424 4.350 0.007 0.000 0.274 73 T C 1.641 176.350 174.700 0.015 0.000 1.011 73 T CA -0.513 61.625 62.100 0.063 0.000 0.899 73 T CB -0.013 69.059 68.868 0.339 0.000 1.089 73 T HN 0.342 nan 8.240 nan 0.000 0.543 74 R N 1.370 121.784 120.500 -0.144 0.000 2.200 74 R HA 0.050 4.394 4.340 0.007 0.000 0.234 74 R C 2.239 178.430 176.300 -0.182 0.000 1.127 74 R CA 1.490 57.497 56.100 -0.155 0.000 0.989 74 R CB -1.174 28.963 30.300 -0.273 0.000 0.869 74 R HN 0.361 nan 8.270 nan 0.000 0.459 75 G N 0.411 109.042 108.800 -0.281 0.000 2.448 75 G HA2 -0.249 3.715 3.960 0.007 0.000 0.219 75 G HA3 -0.249 3.715 3.960 0.007 0.000 0.219 75 G C 0.665 175.397 174.900 -0.281 0.000 1.127 75 G CA 0.404 45.297 45.100 -0.345 0.000 0.766 75 G HN 0.338 nan 8.290 nan 0.000 0.552 76 Y N 0.484 120.712 120.300 -0.120 0.000 2.274 76 Y HA 0.028 4.583 4.550 0.008 0.000 0.290 76 Y C 2.653 178.503 175.900 -0.083 0.000 1.145 76 Y CA 1.025 59.078 58.100 -0.078 0.000 1.203 76 Y CB 0.043 38.483 38.460 -0.033 0.000 0.984 76 Y HN 0.025 nan 8.280 nan 0.000 0.533 77 R N 0.022 120.560 120.500 0.064 0.000 2.334 77 R HA 0.123 4.467 4.340 0.007 0.000 0.220 77 R C -0.029 176.243 176.300 -0.046 0.000 0.917 77 R CA 0.053 56.159 56.100 0.010 0.000 1.073 77 R CB -0.049 30.259 30.300 0.012 0.000 1.056 77 R HN 0.334 nan 8.270 nan 0.000 0.506 78 Q N 0.292 120.032 119.800 -0.100 0.000 2.227 78 Q HA 0.377 4.721 4.340 0.007 0.000 0.245 78 Q C -0.435 175.489 176.000 -0.127 0.000 0.926 78 Q CA -0.532 55.193 55.803 -0.130 0.000 0.895 78 Q CB 1.646 30.267 28.738 -0.194 0.000 1.230 78 Q HN -0.004 nan 8.270 nan 0.000 0.450 79 R N 1.484 121.920 120.500 -0.107 0.000 2.387 79 R HA 0.146 4.490 4.340 0.007 0.000 0.314 79 R C 0.562 176.804 176.300 -0.098 0.000 0.958 79 R CA -0.470 55.578 56.100 -0.087 0.000 0.846 79 R CB 1.108 31.373 30.300 -0.059 0.000 1.147 79 R HN 0.534 nan 8.270 nan 0.000 0.447 80 L N 3.979 125.148 121.223 -0.090 0.000 2.043 80 L HA -0.264 4.080 4.340 0.007 0.000 0.212 80 L C 2.306 179.129 176.870 -0.078 0.000 1.075 80 L CA 2.006 56.798 54.840 -0.079 0.000 0.752 80 L CB -0.330 41.714 42.059 -0.025 0.000 0.891 80 L HN 0.721 nan 8.230 nan 0.000 0.432 81 E N -0.557 119.603 120.200 -0.066 0.000 2.118 81 E HA -0.280 4.074 4.350 0.007 0.000 0.195 81 E C 1.783 178.338 176.600 -0.075 0.000 0.992 81 E CA 1.930 58.288 56.400 -0.070 0.000 0.804 81 E CB -0.628 29.039 29.700 -0.056 0.000 0.741 81 E HN 0.719 nan 8.360 nan 0.000 0.458 82 E N 0.722 120.880 120.200 -0.071 0.000 2.158 82 E HA -0.041 4.313 4.350 0.007 0.000 0.191 82 E C 2.342 178.896 176.600 -0.076 0.000 0.982 82 E CA 0.825 57.185 56.400 -0.067 0.000 0.823 82 E CB 0.145 29.810 29.700 -0.059 0.000 0.766 82 E HN 0.074 nan 8.360 nan 0.000 0.468 83 V N 1.012 120.872 119.914 -0.090 0.000 2.343 83 V HA -0.218 3.906 4.120 0.007 0.000 0.247 83 V C 2.262 178.296 176.094 -0.100 0.000 1.051 83 V CA 1.326 63.568 62.300 -0.098 0.000 1.036 83 V CB -0.243 31.508 31.823 -0.120 0.000 0.654 83 V HN 0.139 nan 8.190 nan 0.000 0.451 84 V N 0.253 120.097 119.914 -0.116 0.000 2.548 84 V HA 0.065 4.189 4.120 0.007 0.000 0.249 84 V C 1.942 177.958 176.094 -0.130 0.000 1.055 84 V CA 1.315 63.529 62.300 -0.145 0.000 1.065 84 V CB -1.237 30.486 31.823 -0.167 0.000 0.681 84 V HN 0.765 nan 8.190 nan 0.000 0.462 85 G N 0.271 109.009 108.800 -0.102 0.000 2.341 85 G HA2 -0.124 3.840 3.960 0.007 0.000 0.292 85 G HA3 -0.124 3.840 3.960 0.007 0.000 0.292 85 G C 0.999 175.836 174.900 -0.105 0.000 1.021 85 G CA 0.486 45.535 45.100 -0.084 0.000 0.905 85 G HN 1.658 nan 8.290 nan 0.000 0.508 86 G N -1.612 107.107 108.800 -0.136 0.000 2.203 86 G HA2 0.088 4.053 3.960 0.007 0.000 0.263 86 G HA3 0.088 4.053 3.960 0.007 0.000 0.263 86 G C 0.841 175.572 174.900 -0.282 0.000 1.012 86 G CA 1.255 46.252 45.100 -0.171 0.000 0.749 86 G HN 2.299 nan 8.290 nan 0.000 0.512 87 A N -0.112 122.514 122.820 -0.323 0.000 3.135 87 A HA 0.625 4.949 4.320 0.007 0.000 0.253 87 A C 0.489 177.556 177.584 -0.862 0.000 1.638 87 A CA 0.166 51.871 52.037 -0.553 0.000 1.295 87 A CB 0.217 19.092 19.000 -0.208 0.000 1.106 87 A HN 0.952 nan 8.150 nan 0.000 0.648 88 V N 1.377 120.782 119.914 -0.848 0.000 2.357 88 V HA 0.527 4.652 4.120 0.007 0.000 0.284 88 V C -0.688 175.005 176.094 -0.668 0.000 1.018 88 V CA -0.348 61.590 62.300 -0.603 0.000 0.841 88 V CB 0.507 32.145 31.823 -0.309 0.000 0.991 88 V HN 0.515 nan 8.190 nan 0.000 0.437 89 F N 5.531 125.483 119.950 0.003 0.000 2.541 89 F HA 0.682 5.213 4.527 0.007 0.000 0.331 89 F C -2.100 173.718 175.800 0.030 0.000 1.057 89 F CA -2.984 55.027 58.000 0.017 0.000 0.975 89 F CB 1.226 40.241 39.000 0.025 0.000 1.246 89 F HN 0.258 nan 8.300 nan 0.000 0.484 90 P HA 0.184 nan 4.420 nan 0.000 0.271 90 P C -0.869 176.513 177.300 0.137 0.000 1.216 90 P CA -0.178 63.003 63.100 0.136 0.000 0.776 90 P CB 0.844 32.606 31.700 0.103 0.000 0.881 91 A N 3.403 126.290 122.820 0.111 0.000 2.483 91 A HA 0.052 4.376 4.320 0.007 0.000 0.238 91 A C 1.240 178.866 177.584 0.069 0.000 1.070 91 A CA 0.170 52.267 52.037 0.100 0.000 0.770 91 A CB -0.103 18.948 19.000 0.085 0.000 1.008 91 A HN 0.567 nan 8.150 nan 0.000 0.497 92 E N 0.814 121.047 120.200 0.056 0.000 2.389 92 E HA 0.205 4.559 4.350 0.007 0.000 0.199 92 E C 0.889 177.502 176.600 0.021 0.000 0.978 92 E CA 0.993 57.413 56.400 0.034 0.000 0.912 92 E CB 0.760 30.475 29.700 0.025 0.000 0.907 92 E HN 0.827 nan 8.360 nan 0.000 0.494 93 G N 0.237 109.048 108.800 0.018 0.000 2.682 93 G HA2 0.268 4.232 3.960 0.007 0.000 0.303 93 G HA3 0.268 4.232 3.960 0.007 0.000 0.303 93 G C 0.160 175.062 174.900 0.004 0.000 1.341 93 G CA 0.176 45.281 45.100 0.008 0.000 0.784 93 G HN 0.009 nan 8.290 nan 0.000 0.497 94 S N -1.175 114.525 115.700 -0.001 0.000 2.505 94 S HA 0.238 4.712 4.470 0.007 0.000 0.216 94 S C 0.366 174.957 174.600 -0.015 0.000 1.018 94 S CA 0.035 58.235 58.200 -0.000 0.000 0.911 94 S CB 0.192 63.397 63.200 0.008 0.000 0.818 94 S HN 0.426 nan 8.310 nan 0.000 0.497 95 E N 2.660 122.846 120.200 -0.023 0.000 2.408 95 E HA 0.196 4.551 4.350 0.007 0.000 0.259 95 E C 0.398 176.955 176.600 -0.071 0.000 1.110 95 E CA -0.149 56.233 56.400 -0.029 0.000 0.929 95 E CB 0.416 30.106 29.700 -0.017 0.000 0.971 95 E HN 0.677 nan 8.360 nan 0.000 0.438 96 M N -0.560 119.008 119.600 -0.053 0.000 2.248 96 M HA 0.247 4.731 4.480 0.007 0.000 0.337 96 M C -0.493 175.703 176.300 -0.173 0.000 1.121 96 M CA -0.309 54.934 55.300 -0.095 0.000 1.155 96 M CB 0.463 33.093 32.600 0.050 0.000 1.514 96 M HN -0.039 nan 8.290 nan 0.000 0.452 97 V N 3.871 123.582 119.914 -0.338 0.000 2.435 97 V HA 0.532 4.657 4.120 0.007 0.000 0.290 97 V C -0.349 175.646 176.094 -0.165 0.000 1.030 97 V CA -0.740 61.393 62.300 -0.278 0.000 0.881 97 V CB 1.637 33.230 31.823 -0.384 0.000 0.983 97 V HN 0.781 nan 8.190 nan 0.000 0.445 98 V N 5.551 125.406 119.914 -0.100 0.000 2.407 98 V HA 0.422 4.546 4.120 0.007 0.000 0.291 98 V C -0.310 175.768 176.094 -0.027 0.000 1.018 98 V CA -0.575 61.717 62.300 -0.014 0.000 0.842 98 V CB 1.934 33.767 31.823 0.018 0.000 0.996 98 V HN 0.588 nan 8.190 nan 0.000 0.426 99 V N 6.633 126.511 119.914 -0.060 0.000 2.293 99 V HA 0.405 4.529 4.120 0.007 0.000 0.275 99 V C 0.258 176.385 176.094 0.055 0.000 1.021 99 V CA -0.704 61.560 62.300 -0.060 0.000 0.815 99 V CB 1.010 32.688 31.823 -0.242 0.000 1.025 99 V HN 0.962 nan 8.190 nan 0.000 0.448 100 K N 2.394 122.871 120.400 0.128 0.000 2.211 100 K HA 0.814 5.138 4.320 0.007 0.000 0.237 100 K C 0.767 177.520 176.600 0.256 0.000 1.002 100 K CA -0.252 56.213 56.287 0.297 0.000 0.885 100 K CB 1.643 34.289 32.500 0.244 0.000 1.136 100 K HN 0.770 nan 8.250 nan 0.000 0.448 101 G N -0.096 108.922 108.800 0.363 0.000 2.160 101 G HA2 -0.222 3.743 3.960 0.007 0.000 0.251 101 G HA3 -0.222 3.743 3.960 0.007 0.000 0.251 101 G C -0.166 174.779 174.900 0.075 0.000 1.008 101 G CA 0.074 45.281 45.100 0.178 0.000 0.724 101 G HN 0.380 nan 8.290 nan 0.000 0.514 102 V N 2.806 122.743 119.914 0.037 0.000 2.397 102 V HA 0.257 4.382 4.120 0.007 0.000 0.262 102 V C 1.103 177.238 176.094 0.067 0.000 1.047 102 V CA -0.144 62.192 62.300 0.060 0.000 1.003 102 V CB 0.675 32.540 31.823 0.071 0.000 1.037 102 V HN 0.590 nan 8.190 nan 0.000 0.480 103 E N 6.233 126.469 120.200 0.060 0.000 2.413 103 E HA 0.203 4.557 4.350 0.007 0.000 0.263 103 E C -0.710 175.920 176.600 0.049 0.000 1.015 103 E CA -0.180 56.221 56.400 0.001 0.000 0.916 103 E CB 1.075 30.759 29.700 -0.028 0.000 0.947 103 E HN 0.530 nan 8.360 nan 0.000 0.440 104 F N 0.604 120.422 119.950 -0.219 0.000 2.613 104 F HA 0.678 5.209 4.527 0.007 0.000 0.314 104 F C -1.914 173.652 175.800 -0.391 0.000 1.075 104 F CA -1.304 56.589 58.000 -0.177 0.000 0.945 104 F CB 1.385 40.309 39.000 -0.127 0.000 1.310 104 F HN 0.286 nan 8.300 nan 0.000 0.467 105 Y N 1.114 121.320 120.300 -0.157 0.000 2.421 105 Y HA 0.646 5.200 4.550 0.007 0.000 0.339 105 Y C 0.007 175.785 175.900 -0.204 0.000 0.996 105 Y CA -0.715 57.212 58.100 -0.288 0.000 1.046 105 Y CB 2.227 40.547 38.460 -0.233 0.000 1.226 105 Y HN 0.971 nan 8.280 nan 0.000 0.445 106 S N 2.510 118.041 115.700 -0.282 0.000 2.794 106 S HA 0.764 5.238 4.470 0.007 0.000 0.299 106 S C -1.649 172.749 174.600 -0.338 0.000 1.179 106 S CA -0.719 57.238 58.200 -0.404 0.000 0.838 106 S CB 1.225 64.005 63.200 -0.700 0.000 1.206 106 S HN 0.510 nan 8.310 nan 0.000 0.523 107 M N 2.346 121.886 119.600 -0.100 0.000 2.326 107 M HA 0.339 4.823 4.480 0.007 0.000 0.306 107 M C -0.501 176.071 176.300 0.454 0.000 1.054 107 M CA -0.536 54.862 55.300 0.163 0.000 0.922 107 M CB 0.729 33.375 32.600 0.077 0.000 1.632 107 M HN 0.925 nan 8.290 nan 0.000 0.436 108 C N 2.125 121.779 119.300 0.590 0.000 2.585 108 C HA 0.255 4.720 4.460 0.007 0.000 0.406 108 C C 1.509 176.684 174.990 0.308 0.000 1.312 108 C CA -0.432 58.890 59.018 0.507 0.000 1.924 108 C CB -0.640 27.391 27.740 0.485 0.000 2.578 108 C HN 1.060 nan 8.230 nan 0.000 0.580 109 E N 1.404 121.684 120.200 0.133 0.000 2.333 109 E HA -0.240 4.114 4.350 0.007 0.000 0.198 109 E C 0.986 177.519 176.600 -0.112 0.000 1.007 109 E CA 1.686 58.081 56.400 -0.009 0.000 0.845 109 E CB -0.396 29.238 29.700 -0.109 0.000 0.766 109 E HN 0.969 nan 8.360 nan 0.000 0.507 110 H N -0.347 118.771 119.070 0.079 0.000 2.372 110 H HA 0.066 4.626 4.556 0.007 0.000 0.301 110 H C 0.918 176.086 175.328 -0.267 0.000 1.065 110 H CA 1.709 57.689 56.048 -0.114 0.000 1.364 110 H CB 0.110 29.765 29.762 -0.178 0.000 1.406 110 H HN 0.348 nan 8.280 nan 0.000 0.521 111 H N -0.897 118.331 119.070 0.264 0.000 3.170 111 H HA 0.302 4.863 4.556 0.008 0.000 0.264 111 H C 0.112 175.572 175.328 0.221 0.000 1.113 111 H CA -0.046 56.133 56.048 0.219 0.000 1.194 111 H CB 0.918 30.805 29.762 0.209 0.000 1.553 111 H HN -0.010 nan 8.280 nan 0.000 0.538 112 L N 0.842 122.273 121.223 0.346 0.000 3.717 112 L HA -0.230 4.115 4.340 0.007 0.000 0.414 112 L C -0.998 176.108 176.870 0.393 0.000 1.228 112 L CA 0.382 55.454 54.840 0.387 0.000 0.918 112 L CB -1.808 40.441 42.059 0.317 0.000 1.865 112 L HN 0.267 nan 8.230 nan 0.000 0.922 113 L N -0.394 121.044 121.223 0.359 0.000 2.342 113 L HA 0.623 4.967 4.340 0.007 0.000 0.271 113 L C -2.045 175.001 176.870 0.293 0.000 1.008 113 L CA -1.929 53.086 54.840 0.292 0.000 0.818 113 L CB 1.894 44.107 42.059 0.256 0.000 1.296 113 L HN -0.250 nan 8.230 nan 0.000 0.427 114 P HA 0.117 nan 4.420 nan 0.000 0.269 114 P C -1.301 176.201 177.300 0.336 0.000 1.209 114 P CA 0.100 63.336 63.100 0.226 0.000 0.776 114 P CB 0.322 32.130 31.700 0.180 0.000 0.876 115 F N 2.159 122.171 119.950 0.104 0.000 2.569 115 F HA 0.820 5.351 4.527 0.006 0.000 0.312 115 F C -1.406 174.303 175.800 -0.151 0.000 1.109 115 F CA -1.363 56.523 58.000 -0.190 0.000 0.919 115 F CB 1.212 39.848 39.000 -0.607 0.000 1.211 115 F HN 0.278 nan 8.300 nan 0.000 0.446 116 F N 0.748 120.445 119.950 -0.422 0.000 2.711 116 F HA 1.041 5.571 4.527 0.004 0.000 0.313 116 F C -0.124 175.113 175.800 -0.938 0.000 1.141 116 F CA -0.831 56.509 58.000 -1.099 0.000 0.941 116 F CB 1.462 39.886 39.000 -0.960 0.000 1.349 116 F HN 1.023 nan 8.300 nan 0.000 0.464 117 G N 0.962 109.072 108.800 -1.149 0.000 2.600 117 G HA2 0.412 4.377 3.960 0.007 0.000 0.103 117 G HA3 0.412 4.377 3.960 0.007 0.000 0.103 117 G C -1.962 172.814 174.900 -0.206 0.000 1.090 117 G CA -0.939 43.905 45.100 -0.426 0.000 1.090 117 G HN 0.720 nan 8.290 nan 0.000 0.500 118 K N -0.729 119.756 120.400 0.142 0.000 2.482 118 K HA 0.723 5.048 4.320 0.007 0.000 0.257 118 K C -1.490 175.096 176.600 -0.024 0.000 0.969 118 K CA -0.781 55.552 56.287 0.077 0.000 0.842 118 K CB 3.192 35.646 32.500 -0.076 0.000 1.359 118 K HN 0.328 nan 8.250 nan 0.000 0.441 119 V N 2.356 122.165 119.914 -0.175 0.000 2.540 119 V HA 0.326 4.450 4.120 0.007 0.000 0.302 119 V C -0.859 175.025 176.094 -0.349 0.000 1.035 119 V CA -0.909 61.241 62.300 -0.250 0.000 0.873 119 V CB 1.456 33.208 31.823 -0.119 0.000 0.992 119 V HN 0.694 nan 8.190 nan 0.000 0.428 120 H N 4.940 124.072 119.070 0.103 0.000 2.489 120 H HA 0.648 5.208 4.556 0.007 0.000 0.343 120 H C -0.807 174.651 175.328 0.217 0.000 1.086 120 H CA -0.543 55.589 56.048 0.141 0.000 1.198 120 H CB 2.305 32.140 29.762 0.121 0.000 1.490 120 H HN 0.470 nan 8.280 nan 0.000 0.504 121 I N 1.575 122.276 120.570 0.219 0.000 2.498 121 I HA 0.454 4.628 4.170 0.007 0.000 0.290 121 I C 0.360 176.425 176.117 -0.087 0.000 1.032 121 I CA -0.696 60.603 61.300 -0.002 0.000 1.073 121 I CB 2.413 40.253 38.000 -0.266 0.000 1.251 121 I HN 0.590 nan 8.210 nan 0.000 0.426 122 G N 5.120 113.633 108.800 -0.478 0.000 2.591 122 G HA2 0.721 4.685 3.960 0.007 0.000 0.306 122 G HA3 0.721 4.685 3.960 0.007 0.000 0.306 122 G C -1.784 172.782 174.900 -0.556 0.000 1.334 122 G CA -0.463 44.323 45.100 -0.523 0.000 0.981 122 G HN 0.641 nan 8.290 nan 0.000 0.491 123 Y N -0.217 119.889 120.300 -0.324 0.000 2.592 123 Y HA 0.742 5.296 4.550 0.007 0.000 0.334 123 Y C -1.589 174.348 175.900 0.061 0.000 1.136 123 Y CA -1.674 56.252 58.100 -0.291 0.000 1.042 123 Y CB 1.409 39.733 38.460 -0.227 0.000 1.325 123 Y HN 0.455 nan 8.280 nan 0.000 0.457 124 I N 5.234 125.888 120.570 0.141 0.000 2.355 124 I HA 0.386 4.561 4.170 0.007 0.000 0.288 124 I C -2.352 173.846 176.117 0.136 0.000 0.999 124 I CA -2.334 59.003 61.300 0.062 0.000 1.163 124 I CB 2.075 40.180 38.000 0.175 0.000 1.316 124 I HN 0.420 nan 8.210 nan 0.000 0.454 125 P HA 0.081 nan 4.420 nan 0.000 0.273 125 P C -0.892 176.483 177.300 0.126 0.000 1.250 125 P CA -0.088 63.135 63.100 0.205 0.000 0.793 125 P CB 1.235 33.043 31.700 0.180 0.000 1.011 126 D N -0.956 119.516 120.400 0.119 0.000 2.656 126 D HA 0.369 5.014 4.640 0.007 0.000 0.303 126 D C 1.030 177.370 176.300 0.067 0.000 1.199 126 D CA 0.101 54.147 54.000 0.077 0.000 0.797 126 D CB -0.839 40.001 40.800 0.065 0.000 1.170 126 D HN 0.602 nan 8.370 nan 0.000 0.509 127 G N 1.825 110.667 108.800 0.071 0.000 2.225 127 G HA2 -0.266 3.698 3.960 0.007 0.000 0.254 127 G HA3 -0.266 3.698 3.960 0.007 0.000 0.254 127 G C 0.285 175.231 174.900 0.076 0.000 0.988 127 G CA 0.178 45.316 45.100 0.063 0.000 0.625 127 G HN 0.434 nan 8.290 nan 0.000 0.527 128 K N 0.406 120.864 120.400 0.097 0.000 2.443 128 K HA 0.675 5.000 4.320 0.007 0.000 0.252 128 K C -0.064 176.643 176.600 0.180 0.000 0.933 128 K CA -0.767 55.579 56.287 0.098 0.000 0.792 128 K CB 2.115 34.636 32.500 0.035 0.000 1.185 128 K HN 0.488 nan 8.250 nan 0.000 0.425 129 I N 0.119 120.810 120.570 0.202 0.000 2.646 129 I HA 0.522 4.696 4.170 0.007 0.000 0.299 129 I C -1.059 175.175 176.117 0.194 0.000 1.036 129 I CA -1.374 60.122 61.300 0.326 0.000 1.074 129 I CB 1.410 39.624 38.000 0.357 0.000 1.258 129 I HN 0.353 nan 8.210 nan 0.000 0.430 130 L N 3.673 124.976 121.223 0.133 0.000 2.360 130 L HA 0.730 5.074 4.340 0.007 0.000 0.271 130 L C 0.660 177.597 176.870 0.111 0.000 1.057 130 L CA 0.234 55.011 54.840 -0.105 0.000 0.803 130 L CB 1.550 43.249 42.059 -0.601 0.000 1.207 130 L HN 0.849 nan 8.230 nan 0.000 0.445 131 G N 3.872 112.716 108.800 0.074 0.000 2.365 131 G HA2 0.223 4.187 3.960 0.007 0.000 0.249 131 G HA3 0.223 4.187 3.960 0.007 0.000 0.249 131 G C 0.917 175.916 174.900 0.166 0.000 1.288 131 G CA -0.341 44.920 45.100 0.268 0.000 0.887 131 G HN 0.845 nan 8.290 nan 0.000 0.524 132 L N 2.459 123.842 121.223 0.267 0.000 2.021 132 L HA -0.245 4.100 4.340 0.007 0.000 0.215 132 L C 3.216 180.262 176.870 0.293 0.000 1.074 132 L CA 2.062 57.113 54.840 0.351 0.000 0.760 132 L CB -0.566 41.638 42.059 0.242 0.000 0.889 132 L HN 0.726 nan 8.230 nan 0.000 0.433 133 S N -0.786 115.014 115.700 0.168 0.000 2.419 133 S HA -0.136 4.339 4.470 0.007 0.000 0.233 133 S C 1.867 176.514 174.600 0.078 0.000 1.016 133 S CA 0.648 58.920 58.200 0.121 0.000 0.974 133 S CB -0.237 63.014 63.200 0.084 0.000 0.786 133 S HN 0.299 nan 8.310 nan 0.000 0.492 134 K N 0.811 121.212 120.400 0.003 0.000 2.283 134 K HA 0.094 4.418 4.320 0.007 0.000 0.202 134 K C 1.408 177.929 176.600 -0.132 0.000 1.048 134 K CA 0.692 56.912 56.287 -0.112 0.000 0.948 134 K CB -0.775 31.590 32.500 -0.225 0.000 0.742 134 K HN 0.502 nan 8.250 nan 0.000 0.458 135 F N 1.298 121.250 119.950 0.004 0.000 2.146 135 F HA -0.121 4.412 4.527 0.009 0.000 0.298 135 F C 2.451 178.260 175.800 0.014 0.000 1.096 135 F CA 1.158 59.157 58.000 -0.001 0.000 1.275 135 F CB -0.694 38.315 39.000 0.015 0.000 1.008 135 F HN 0.004 nan 8.300 nan 0.000 0.480 136 A N 0.114 123.061 122.820 0.211 0.000 1.898 136 A HA -0.157 4.167 4.320 0.007 0.000 0.216 136 A C 2.308 179.938 177.584 0.076 0.000 1.181 136 A CA 1.330 53.447 52.037 0.134 0.000 0.620 136 A CB -0.582 18.488 19.000 0.117 0.000 0.819 136 A HN 0.292 nan 8.150 nan 0.000 0.442 137 R N -0.556 119.968 120.500 0.039 0.000 2.096 137 R HA -0.018 4.327 4.340 0.007 0.000 0.235 137 R C 1.911 178.192 176.300 -0.033 0.000 1.127 137 R CA 1.477 57.570 56.100 -0.012 0.000 0.968 137 R CB -0.450 29.828 30.300 -0.037 0.000 0.861 137 R HN 0.566 nan 8.270 nan 0.000 0.440 138 I N 0.159 120.730 120.570 0.001 0.000 2.252 138 I HA -0.227 3.947 4.170 0.007 0.000 0.245 138 I C 2.243 178.432 176.117 0.119 0.000 1.102 138 I CA 0.938 62.264 61.300 0.043 0.000 1.385 138 I CB -0.197 37.853 38.000 0.082 0.000 1.064 138 I HN -0.040 nan 8.210 nan 0.000 0.414 139 V N 0.956 120.936 119.914 0.110 0.000 2.255 139 V HA -0.318 3.807 4.120 0.007 0.000 0.247 139 V C 2.080 178.208 176.094 0.057 0.000 1.051 139 V CA 2.117 64.477 62.300 0.100 0.000 1.018 139 V CB -0.641 31.235 31.823 0.089 0.000 0.641 139 V HN 0.399 nan 8.190 nan 0.000 0.445 140 D N -0.736 119.674 120.400 0.017 0.000 2.144 140 D HA -0.205 4.440 4.640 0.007 0.000 0.199 140 D C 2.020 178.229 176.300 -0.151 0.000 0.984 140 D CA 1.405 55.378 54.000 -0.045 0.000 0.834 140 D CB -0.293 40.477 40.800 -0.050 0.000 0.955 140 D HN 0.404 nan 8.370 nan 0.000 0.465 141 M N -0.740 118.735 119.600 -0.209 0.000 2.108 141 M HA -0.194 4.290 4.480 0.007 0.000 0.261 141 M C 1.317 177.291 176.300 -0.543 0.000 1.066 141 M CA 1.515 56.564 55.300 -0.419 0.000 1.107 141 M CB -0.008 32.257 32.600 -0.558 0.000 1.356 141 M HN -0.088 nan 8.290 nan 0.000 0.406 142 F N -0.533 119.336 119.950 -0.134 0.000 2.530 142 F HA 0.229 4.760 4.527 0.007 0.000 0.292 142 F C 2.433 178.137 175.800 -0.160 0.000 1.109 142 F CA 0.736 58.649 58.000 -0.146 0.000 1.450 142 F CB -0.759 38.177 39.000 -0.107 0.000 1.114 142 F HN 0.168 nan 8.300 nan 0.000 0.560 143 A N 0.242 123.062 122.820 0.001 0.000 1.929 143 A HA -0.050 4.274 4.320 0.007 0.000 0.216 143 A C 1.592 179.105 177.584 -0.118 0.000 1.176 143 A CA 0.531 52.550 52.037 -0.030 0.000 0.628 143 A CB -0.496 18.540 19.000 0.061 0.000 0.816 143 A HN 0.211 nan 8.150 nan 0.000 0.444 144 R N 0.587 120.970 120.500 -0.195 0.000 4.556 144 R HA 0.319 4.663 4.340 0.007 0.000 0.197 144 R C -0.428 175.652 176.300 -0.366 0.000 1.791 144 R CA 0.178 56.111 56.100 -0.278 0.000 1.526 144 R CB -0.166 29.917 30.300 -0.361 0.000 1.410 144 R HN 0.446 nan 8.270 nan 0.000 0.826 145 R N -0.182 120.117 120.500 -0.336 0.000 2.762 145 R HA 0.383 4.728 4.340 0.007 0.000 0.271 145 R C -0.968 175.281 176.300 -0.085 0.000 1.038 145 R CA -1.069 54.713 56.100 -0.530 0.000 0.906 145 R CB 1.051 30.856 30.300 -0.825 0.000 1.259 145 R HN 0.062 nan 8.270 nan 0.000 0.457 146 L N 2.251 123.563 121.223 0.149 0.000 2.305 146 L HA 0.367 4.712 4.340 0.007 0.000 0.281 146 L C -0.011 176.982 176.870 0.206 0.000 1.085 146 L CA -0.195 54.792 54.840 0.245 0.000 0.813 146 L CB 0.830 43.071 42.059 0.305 0.000 1.157 146 L HN 0.380 nan 8.230 nan 0.000 0.436 147 Q N 2.171 122.132 119.800 0.268 0.000 2.687 147 Q HA 0.647 4.991 4.340 0.007 0.000 0.305 147 Q C -1.191 174.972 176.000 0.273 0.000 1.006 147 Q CA -0.637 55.338 55.803 0.287 0.000 0.763 147 Q CB 3.183 32.150 28.738 0.382 0.000 1.506 147 Q HN 0.445 nan 8.270 nan 0.000 0.459 148 V N -1.564 118.464 119.914 0.191 0.000 2.638 148 V HA 0.350 4.474 4.120 0.007 0.000 0.306 148 V C 0.793 176.932 176.094 0.076 0.000 1.052 148 V CA -0.644 61.710 62.300 0.090 0.000 0.885 148 V CB 1.768 33.656 31.823 0.109 0.000 0.999 148 V HN 0.873 nan 8.190 nan 0.000 0.424 149 Q N 1.375 121.137 119.800 -0.064 0.000 2.181 149 Q HA -0.218 4.127 4.340 0.007 0.000 0.205 149 Q C 1.592 177.616 176.000 0.039 0.000 0.980 149 Q CA 2.591 58.419 55.803 0.041 0.000 0.862 149 Q CB 0.229 28.993 28.738 0.043 0.000 0.905 149 Q HN 0.989 nan 8.270 nan 0.000 0.429 150 E N -0.122 120.089 120.200 0.018 0.000 2.110 150 E HA -0.178 4.176 4.350 0.007 0.000 0.193 150 E C 1.818 178.419 176.600 0.002 0.000 0.988 150 E CA 1.097 57.503 56.400 0.010 0.000 0.804 150 E CB -0.110 29.595 29.700 0.008 0.000 0.745 150 E HN 0.237 nan 8.360 nan 0.000 0.458 151 R N 0.285 120.794 120.500 0.014 0.000 2.075 151 R HA -0.069 4.276 4.340 0.007 0.000 0.226 151 R C 2.195 178.469 176.300 -0.043 0.000 1.114 151 R CA 0.700 56.796 56.100 -0.006 0.000 0.972 151 R CB -0.274 30.041 30.300 0.025 0.000 0.869 151 R HN 0.203 nan 8.270 nan 0.000 0.437 152 L N 1.158 122.378 121.223 -0.005 0.000 2.043 152 L HA -0.157 4.187 4.340 0.007 0.000 0.212 152 L C 2.256 179.047 176.870 -0.132 0.000 1.075 152 L CA 2.286 57.096 54.840 -0.050 0.000 0.752 152 L CB -0.722 41.334 42.059 -0.005 0.000 0.891 152 L HN 0.274 nan 8.230 nan 0.000 0.432 153 A N -1.376 121.384 122.820 -0.100 0.000 1.902 153 A HA -0.129 4.196 4.320 0.007 0.000 0.217 153 A C 2.247 179.760 177.584 -0.117 0.000 1.181 153 A CA 1.939 53.918 52.037 -0.097 0.000 0.623 153 A CB -1.069 17.905 19.000 -0.043 0.000 0.818 153 A HN 0.314 nan 8.150 nan 0.000 0.443 154 V N 0.093 119.939 119.914 -0.113 0.000 2.295 154 V HA -0.316 3.808 4.120 0.007 0.000 0.246 154 V C 2.625 178.584 176.094 -0.225 0.000 1.049 154 V CA 2.235 64.458 62.300 -0.128 0.000 1.024 154 V CB -0.980 30.789 31.823 -0.091 0.000 0.648 154 V HN 0.635 nan 8.190 nan 0.000 0.447 155 Q N -0.626 118.971 119.800 -0.339 0.000 2.167 155 Q HA -0.120 4.224 4.340 0.007 0.000 0.202 155 Q C 2.277 177.776 176.000 -0.835 0.000 0.970 155 Q CA 1.560 56.960 55.803 -0.671 0.000 0.855 155 Q CB -0.193 27.984 28.738 -0.936 0.000 0.911 155 Q HN 0.593 nan 8.270 nan 0.000 0.438 156 I N 0.537 120.791 120.570 -0.526 0.000 2.202 156 I HA -0.250 3.925 4.170 0.007 0.000 0.242 156 I C 2.426 178.439 176.117 -0.173 0.000 1.091 156 I CA 0.927 62.065 61.300 -0.271 0.000 1.368 156 I CB -0.385 37.547 38.000 -0.113 0.000 1.058 156 I HN 0.144 nan 8.210 nan 0.000 0.410 157 A N 0.452 123.171 122.820 -0.169 0.000 1.902 157 A HA -0.217 4.107 4.320 0.007 0.000 0.217 157 A C 2.186 179.687 177.584 -0.139 0.000 1.181 157 A CA 1.625 53.580 52.037 -0.137 0.000 0.623 157 A CB -0.567 18.359 19.000 -0.124 0.000 0.818 157 A HN 0.439 nan 8.150 nan 0.000 0.443 158 E N -0.324 119.777 120.200 -0.165 0.000 2.150 158 E HA -0.072 4.283 4.350 0.007 0.000 0.193 158 E C 2.268 178.802 176.600 -0.109 0.000 0.985 158 E CA 0.782 57.101 56.400 -0.134 0.000 0.814 158 E CB -0.241 29.372 29.700 -0.145 0.000 0.752 158 E HN 0.634 nan 8.360 nan 0.000 0.466 159 A N 1.216 123.963 122.820 -0.122 0.000 1.898 159 A HA -0.143 4.181 4.320 0.007 0.000 0.216 159 A C 2.151 179.702 177.584 -0.055 0.000 1.181 159 A CA 0.941 52.966 52.037 -0.020 0.000 0.620 159 A CB -0.491 18.591 19.000 0.137 0.000 0.819 159 A HN 0.121 nan 8.150 nan 0.000 0.442 160 I N -0.718 119.804 120.570 -0.079 0.000 2.286 160 I HA -0.258 3.916 4.170 0.007 0.000 0.248 160 I C 2.699 178.734 176.117 -0.138 0.000 1.115 160 I CA 1.689 62.915 61.300 -0.124 0.000 1.392 160 I CB -0.251 37.705 38.000 -0.074 0.000 1.065 160 I HN 0.392 nan 8.210 nan 0.000 0.418 161 Q N 1.199 120.933 119.800 -0.110 0.000 2.167 161 Q HA -0.239 4.105 4.340 0.007 0.000 0.202 161 Q C 1.971 177.927 176.000 -0.073 0.000 0.970 161 Q CA 1.709 57.458 55.803 -0.089 0.000 0.855 161 Q CB -0.106 28.585 28.738 -0.077 0.000 0.911 161 Q HN 0.515 nan 8.270 nan 0.000 0.438 162 E N -1.313 118.846 120.200 -0.069 0.000 2.051 162 E HA -0.099 4.256 4.350 0.007 0.000 0.189 162 E C 1.793 178.351 176.600 -0.070 0.000 0.979 162 E CA 1.052 57.419 56.400 -0.055 0.000 0.803 162 E CB 0.152 29.830 29.700 -0.038 0.000 0.761 162 E HN 0.262 nan 8.360 nan 0.000 0.451 163 V N 1.711 121.568 119.914 -0.095 0.000 2.237 163 V HA -0.184 3.940 4.120 0.007 0.000 0.245 163 V C 1.674 177.691 176.094 -0.128 0.000 1.046 163 V CA 1.286 63.512 62.300 -0.123 0.000 1.007 163 V CB -0.349 31.371 31.823 -0.173 0.000 0.638 163 V HN 0.186 nan 8.190 nan 0.000 0.445 164 L N -0.094 121.041 121.223 -0.146 0.000 2.400 164 L HA 0.429 4.774 4.340 0.007 0.000 0.264 164 L C 0.300 177.129 176.870 -0.068 0.000 1.061 164 L CA -0.365 54.406 54.840 -0.116 0.000 0.799 164 L CB 0.526 42.487 42.059 -0.164 0.000 1.240 164 L HN 0.111 nan 8.230 nan 0.000 0.461 165 E N 1.749 121.933 120.200 -0.027 0.000 3.588 165 E HA 0.258 4.613 4.350 0.007 0.000 0.213 165 E C -2.416 174.199 176.600 0.026 0.000 1.168 165 E CA -1.485 54.911 56.400 -0.008 0.000 1.254 165 E CB 0.680 30.378 29.700 -0.003 0.000 1.302 165 E HN 0.330 nan 8.360 nan 0.000 0.429 166 P HA 0.101 nan 4.420 nan 0.000 0.274 166 P C 0.539 177.890 177.300 0.086 0.000 1.246 166 P CA -0.124 63.039 63.100 0.106 0.000 0.795 166 P CB 1.371 33.165 31.700 0.157 0.000 1.006 167 Q N -0.231 119.638 119.800 0.114 0.000 2.224 167 Q HA 0.132 4.476 4.340 0.007 0.000 0.203 167 Q C 1.010 177.088 176.000 0.130 0.000 0.970 167 Q CA 1.124 56.990 55.803 0.105 0.000 0.865 167 Q CB -0.089 28.714 28.738 0.108 0.000 0.922 167 Q HN 0.710 nan 8.270 nan 0.000 0.445 168 G N -0.804 108.088 108.800 0.153 0.000 2.579 168 G HA2 0.470 4.434 3.960 0.007 0.000 0.292 168 G HA3 0.470 4.434 3.960 0.007 0.000 0.292 168 G C -1.757 173.005 174.900 -0.230 0.000 1.484 168 G CA -0.625 44.558 45.100 0.138 0.000 0.813 168 G HN -0.057 nan 8.290 nan 0.000 0.515 169 V N -0.492 119.098 119.914 -0.540 0.000 2.888 169 V HA 0.929 5.053 4.120 0.007 0.000 0.309 169 V C 0.346 175.826 176.094 -1.022 0.000 1.114 169 V CA -0.223 61.566 62.300 -0.852 0.000 0.940 169 V CB 2.046 33.648 31.823 -0.369 0.000 1.021 169 V HN 1.467 nan 8.190 nan 0.000 0.426 170 G N 1.681 109.736 108.800 -1.241 0.000 2.643 170 G HA2 0.673 4.638 3.960 0.007 0.000 0.305 170 G HA3 0.673 4.638 3.960 0.007 0.000 0.305 170 G C -1.641 173.073 174.900 -0.310 0.000 1.387 170 G CA -0.583 44.155 45.100 -0.604 0.000 0.982 170 G HN 0.596 nan 8.290 nan 0.000 0.501 171 V N 2.222 122.156 119.914 0.032 0.000 2.577 171 V HA 0.553 4.677 4.120 0.007 0.000 0.303 171 V C -0.487 175.735 176.094 0.214 0.000 1.042 171 V CA -0.704 61.666 62.300 0.117 0.000 0.872 171 V CB 1.856 33.675 31.823 -0.007 0.000 0.998 171 V HN 0.591 nan 8.190 nan 0.000 0.423 172 V N 5.501 125.579 119.914 0.273 0.000 2.487 172 V HA 0.557 4.681 4.120 0.007 0.000 0.298 172 V C -0.420 175.738 176.094 0.106 0.000 1.028 172 V CA -0.577 61.847 62.300 0.206 0.000 0.860 172 V CB 2.138 34.104 31.823 0.238 0.000 0.991 172 V HN 0.606 nan 8.190 nan 0.000 0.427 173 V N 4.359 124.303 119.914 0.050 0.000 2.448 173 V HA 0.529 4.653 4.120 0.007 0.000 0.295 173 V C -0.265 175.889 176.094 0.101 0.000 1.025 173 V CA -0.553 61.738 62.300 -0.015 0.000 0.859 173 V CB 1.761 33.498 31.823 -0.142 0.000 0.988 173 V HN 0.966 nan 8.190 nan 0.000 0.431 174 E N 3.012 123.312 120.200 0.168 0.000 2.218 174 E HA 0.721 5.075 4.350 0.007 0.000 0.263 174 E C -0.299 176.454 176.600 0.254 0.000 0.879 174 E CA -0.341 56.175 56.400 0.194 0.000 0.762 174 E CB 1.858 31.664 29.700 0.177 0.000 1.166 174 E HN 0.878 nan 8.360 nan 0.000 0.415 175 G N 1.563 110.505 108.800 0.237 0.000 2.684 175 G HA2 0.525 4.489 3.960 0.007 0.000 0.290 175 G HA3 0.525 4.489 3.960 0.007 0.000 0.290 175 G C -0.970 173.953 174.900 0.039 0.000 1.425 175 G CA -0.448 44.729 45.100 0.128 0.000 0.822 175 G HN 0.548 nan 8.290 nan 0.000 0.482 176 V N -1.861 117.898 119.914 -0.260 0.000 2.630 176 V HA 0.685 4.809 4.120 0.007 0.000 0.305 176 V C -0.597 175.348 176.094 -0.247 0.000 1.046 176 V CA -0.983 61.189 62.300 -0.214 0.000 0.934 176 V CB 1.495 33.079 31.823 -0.398 0.000 1.003 176 V HN 0.772 nan 8.190 nan 0.000 0.451 177 H N 4.344 123.351 119.070 -0.106 0.000 2.551 177 H HA 0.430 4.990 4.556 0.006 0.000 0.321 177 H C 0.512 175.850 175.328 0.017 0.000 1.028 177 H CA -0.540 55.513 56.048 0.009 0.000 1.215 177 H CB 2.359 32.112 29.762 -0.013 0.000 1.414 177 H HN 0.634 nan 8.280 nan 0.000 0.480 178 L N 2.040 123.358 121.223 0.158 0.000 2.191 178 L HA -0.191 4.154 4.340 0.007 0.000 0.212 178 L C 2.554 179.479 176.870 0.090 0.000 1.103 178 L CA 0.944 55.868 54.840 0.141 0.000 0.769 178 L CB -0.265 41.911 42.059 0.194 0.000 0.908 178 L HN 0.701 nan 8.230 nan 0.000 0.438 179 C N -1.934 117.417 119.300 0.085 0.000 2.437 179 C HA -0.052 4.413 4.460 0.007 0.000 0.283 179 C C 2.360 177.282 174.990 -0.114 0.000 1.424 179 C CA -0.044 58.920 59.018 -0.090 0.000 1.782 179 C CB -0.793 26.810 27.740 -0.229 0.000 1.833 179 C HN 0.496 nan 8.230 nan 0.000 0.532 180 M N -0.392 119.197 119.600 -0.018 0.000 2.516 180 M HA 0.226 4.710 4.480 0.007 0.000 0.259 180 M C 2.141 178.434 176.300 -0.012 0.000 1.146 180 M CA 0.931 56.214 55.300 -0.029 0.000 1.122 180 M CB -0.007 32.580 32.600 -0.022 0.000 1.341 180 M HN 0.360 nan 8.290 nan 0.000 0.478 181 M N -0.129 119.477 119.600 0.010 0.000 2.412 181 M HA 0.076 4.560 4.480 0.007 0.000 0.263 181 M C 2.008 178.316 176.300 0.013 0.000 1.122 181 M CA 0.994 56.299 55.300 0.008 0.000 1.179 181 M CB -0.066 32.546 32.600 0.020 0.000 1.335 181 M HN 0.259 nan 8.290 nan 0.000 0.465 182 M N 0.720 120.337 119.600 0.029 0.000 2.428 182 M HA 0.321 4.806 4.480 0.007 0.000 0.239 182 M C 0.211 176.526 176.300 0.025 0.000 1.121 182 M CA 0.142 55.462 55.300 0.034 0.000 1.019 182 M CB 0.070 32.705 32.600 0.058 0.000 1.485 182 M HN 0.115 nan 8.290 nan 0.000 0.484 183 R N -1.636 118.867 120.500 0.005 0.000 2.826 183 R HA 0.767 5.111 4.340 0.007 0.000 0.269 183 R C 0.269 176.556 176.300 -0.022 0.000 1.031 183 R CA -0.544 55.556 56.100 -0.001 0.000 0.900 183 R CB -0.254 30.047 30.300 0.001 0.000 1.318 183 R HN 0.094 nan 8.270 nan 0.000 0.447 184 G N 0.108 108.899 108.800 -0.014 0.000 2.629 184 G HA2 -0.408 3.556 3.960 0.007 0.000 0.313 184 G HA3 -0.408 3.556 3.960 0.007 0.000 0.313 184 G C 1.029 175.924 174.900 -0.009 0.000 1.217 184 G CA 1.973 47.064 45.100 -0.014 0.000 0.994 184 G HN 1.519 nan 8.290 nan 0.000 0.549 185 V N -1.586 118.318 119.914 -0.017 0.000 2.759 185 V HA 0.193 4.317 4.120 0.007 0.000 0.256 185 V C 1.228 177.316 176.094 -0.009 0.000 1.080 185 V CA 2.464 64.758 62.300 -0.011 0.000 1.101 185 V CB -1.014 30.800 31.823 -0.015 0.000 0.698 185 V HN 1.096 nan 8.190 nan 0.000 0.477 186 E N -0.273 119.919 120.200 -0.012 0.000 2.360 186 E HA -0.192 4.162 4.350 0.007 0.000 0.238 186 E C -0.319 176.271 176.600 -0.015 0.000 1.186 186 E CA 0.426 56.819 56.400 -0.010 0.000 0.719 186 E CB -0.903 28.794 29.700 -0.004 0.000 1.236 186 E HN 0.642 nan 8.360 nan 0.000 0.386 187 K N 0.829 121.219 120.400 -0.016 0.000 2.249 187 K HA 0.119 4.443 4.320 0.007 0.000 0.280 187 K C 1.177 177.751 176.600 -0.043 0.000 1.033 187 K CA -0.046 56.231 56.287 -0.016 0.000 0.946 187 K CB 1.074 33.572 32.500 -0.003 0.000 1.005 187 K HN 0.147 nan 8.250 nan 0.000 0.469 188 Q N 1.005 120.746 119.800 -0.098 0.000 2.396 188 Q HA 0.024 4.368 4.340 0.007 0.000 0.220 188 Q C 0.914 176.759 176.000 -0.258 0.000 0.900 188 Q CA 1.005 56.685 55.803 -0.206 0.000 0.925 188 Q CB 0.223 28.764 28.738 -0.329 0.000 1.065 188 Q HN 0.620 nan 8.270 nan 0.000 0.535 189 H N -0.487 118.586 119.070 0.004 0.000 2.551 189 H HA 0.225 4.784 4.556 0.005 0.000 0.271 189 H C 0.298 175.625 175.328 -0.002 0.000 0.984 189 H CA -0.051 55.999 56.048 0.002 0.000 1.164 189 H CB 0.797 30.561 29.762 0.002 0.000 1.437 189 H HN -0.071 nan 8.280 nan 0.000 0.550 190 S N 1.377 117.124 115.700 0.077 0.000 2.586 190 S HA 0.402 4.876 4.470 0.007 0.000 0.274 190 S C -0.076 174.542 174.600 0.029 0.000 1.281 190 S CA -0.856 57.371 58.200 0.045 0.000 1.035 190 S CB 0.471 63.681 63.200 0.018 0.000 0.962 190 S HN 0.581 nan 8.310 nan 0.000 0.512 191 R N 1.350 121.869 120.500 0.031 0.000 2.707 191 R HA 0.608 4.952 4.340 0.007 0.000 0.272 191 R C -1.604 174.723 176.300 0.045 0.000 1.011 191 R CA -0.887 55.239 56.100 0.043 0.000 0.893 191 R CB 1.047 31.369 30.300 0.036 0.000 1.233 191 R HN 0.461 nan 8.270 nan 0.000 0.464 192 T N 1.509 116.112 114.554 0.081 0.000 2.829 192 T HA 0.437 4.791 4.350 0.007 0.000 0.280 192 T C -0.737 174.020 174.700 0.094 0.000 0.999 192 T CA -0.632 61.503 62.100 0.057 0.000 0.983 192 T CB 1.828 70.696 68.868 0.001 0.000 0.968 192 T HN 0.333 nan 8.240 nan 0.000 0.446 193 V N 3.866 123.817 119.914 0.062 0.000 2.417 193 V HA 0.720 4.845 4.120 0.007 0.000 0.291 193 V C 0.337 176.463 176.094 0.054 0.000 1.024 193 V CA -0.686 61.656 62.300 0.071 0.000 0.861 193 V CB 1.658 33.516 31.823 0.057 0.000 0.985 193 V HN 1.143 nan 8.190 nan 0.000 0.436 194 T N 1.119 115.710 114.554 0.061 0.000 2.906 194 T HA 0.912 5.266 4.350 0.007 0.000 0.295 194 T C -0.422 174.309 174.700 0.052 0.000 1.075 194 T CA -0.484 61.642 62.100 0.043 0.000 1.005 194 T CB 2.135 71.022 68.868 0.031 0.000 1.136 194 T HN 0.924 nan 8.240 nan 0.000 0.498 195 S N -0.324 115.406 115.700 0.050 0.000 2.643 195 S HA 0.881 5.356 4.470 0.007 0.000 0.270 195 S C -1.428 173.203 174.600 0.052 0.000 1.166 195 S CA -0.770 57.474 58.200 0.073 0.000 0.815 195 S CB 1.259 64.530 63.200 0.119 0.000 1.139 195 S HN 1.924 nan 8.310 nan 0.000 0.472 196 A N 1.329 124.185 122.820 0.060 0.000 2.437 196 A HA 0.725 5.049 4.320 0.007 0.000 0.293 196 A C -1.178 176.434 177.584 0.046 0.000 1.038 196 A CA -0.642 51.412 52.037 0.028 0.000 0.708 196 A CB 1.336 20.323 19.000 -0.022 0.000 1.251 196 A HN 0.697 nan 8.150 nan 0.000 0.409 197 M N 3.191 122.829 119.600 0.063 0.000 2.253 197 M HA 0.564 5.048 4.480 0.007 0.000 0.314 197 M C -1.082 175.254 176.300 0.060 0.000 1.019 197 M CA -0.144 55.216 55.300 0.101 0.000 0.932 197 M CB 0.891 33.597 32.600 0.178 0.000 1.606 197 M HN 0.625 nan 8.290 nan 0.000 0.430 198 L N 0.895 122.135 121.223 0.028 0.000 2.354 198 L HA 0.910 5.254 4.340 0.007 0.000 0.264 198 L C 0.966 177.874 176.870 0.064 0.000 1.008 198 L CA -0.602 54.248 54.840 0.016 0.000 0.819 198 L CB 2.053 44.086 42.059 -0.043 0.000 1.339 198 L HN 0.927 nan 8.230 nan 0.000 0.420 199 G N 0.850 109.687 108.800 0.062 0.000 2.574 199 G HA2 -0.310 3.655 3.960 0.007 0.000 0.286 199 G HA3 -0.310 3.655 3.960 0.007 0.000 0.286 199 G C 0.857 175.837 174.900 0.135 0.000 1.212 199 G CA 0.686 45.839 45.100 0.088 0.000 0.979 199 G HN 1.059 nan 8.290 nan 0.000 0.557 200 V N -2.164 117.855 119.914 0.176 0.000 2.720 200 V HA 0.111 4.235 4.120 0.007 0.000 0.256 200 V C 2.444 178.632 176.094 0.156 0.000 1.082 200 V CA 2.770 65.158 62.300 0.146 0.000 1.101 200 V CB -0.900 30.990 31.823 0.112 0.000 0.693 200 V HN 0.610 nan 8.190 nan 0.000 0.479 201 F N 0.455 120.409 119.950 0.006 0.000 2.293 201 F HA 0.059 4.589 4.527 0.006 0.000 0.300 201 F C 2.769 178.588 175.800 0.032 0.000 1.086 201 F CA 1.810 59.819 58.000 0.015 0.000 1.375 201 F CB -0.059 38.928 39.000 -0.021 0.000 1.045 201 F HN 0.073 nan 8.300 nan 0.000 0.516 202 R N 0.402 121.018 120.500 0.195 0.000 2.105 202 R HA -0.031 4.313 4.340 0.007 0.000 0.214 202 R C 1.886 178.229 176.300 0.072 0.000 1.091 202 R CA 0.855 57.024 56.100 0.115 0.000 1.007 202 R CB 0.001 30.355 30.300 0.089 0.000 0.912 202 R HN 0.217 nan 8.270 nan 0.000 0.450 203 E N 0.477 120.717 120.200 0.066 0.000 2.015 203 E HA -0.138 4.216 4.350 0.007 0.000 0.191 203 E C 0.360 176.973 176.600 0.021 0.000 0.991 203 E CA 0.819 57.243 56.400 0.040 0.000 0.802 203 E CB -0.111 29.613 29.700 0.040 0.000 0.759 203 E HN 0.260 nan 8.360 nan 0.000 0.447 204 N N 1.114 119.819 118.700 0.008 0.000 2.414 204 N HA -0.054 4.690 4.740 0.007 0.000 0.256 204 N C 0.780 176.269 175.510 -0.035 0.000 1.029 204 N CA -0.200 52.838 53.050 -0.019 0.000 0.948 204 N CB 0.812 39.277 38.487 -0.037 0.000 1.102 204 N HN 0.066 nan 8.380 nan 0.000 0.496 205 Q N 3.332 123.119 119.800 -0.022 0.000 2.170 205 Q HA -0.127 4.218 4.340 0.007 0.000 0.203 205 Q C 0.750 176.726 176.000 -0.040 0.000 0.976 205 Q CA 1.364 57.155 55.803 -0.020 0.000 0.858 205 Q CB 0.270 29.002 28.738 -0.010 0.000 0.907 205 Q HN 0.583 nan 8.270 nan 0.000 0.433 206 K N -0.330 120.040 120.400 -0.050 0.000 2.148 206 K HA -0.029 4.296 4.320 0.007 0.000 0.204 206 K C 2.063 178.607 176.600 -0.093 0.000 1.050 206 K CA 1.279 57.530 56.287 -0.059 0.000 0.942 206 K CB -0.424 32.046 32.500 -0.050 0.000 0.724 206 K HN 0.199 nan 8.250 nan 0.000 0.446 207 T N 1.011 115.480 114.554 -0.142 0.000 2.770 207 T HA -0.098 4.256 4.350 0.007 0.000 0.263 207 T C 2.001 176.503 174.700 -0.329 0.000 1.039 207 T CA 1.164 63.100 62.100 -0.273 0.000 1.142 207 T CB -0.032 68.609 68.868 -0.378 0.000 0.868 207 T HN 0.277 nan 8.240 nan 0.000 0.435 208 R N 1.059 121.425 120.500 -0.223 0.000 2.073 208 R HA -0.102 4.242 4.340 0.007 0.000 0.234 208 R C 2.428 178.751 176.300 0.039 0.000 1.134 208 R CA 1.770 57.846 56.100 -0.040 0.000 0.952 208 R CB -0.187 30.144 30.300 0.051 0.000 0.850 208 R HN 0.470 nan 8.270 nan 0.000 0.433 209 E N 0.253 120.443 120.200 -0.017 0.000 2.110 209 E HA -0.269 4.086 4.350 0.007 0.000 0.193 209 E C 1.815 178.391 176.600 -0.041 0.000 0.988 209 E CA 1.587 57.970 56.400 -0.028 0.000 0.804 209 E CB -0.005 29.671 29.700 -0.040 0.000 0.745 209 E HN 0.481 nan 8.360 nan 0.000 0.458 210 E N -0.309 119.867 120.200 -0.040 0.000 2.072 210 E HA -0.194 4.161 4.350 0.007 0.000 0.191 210 E C 1.931 178.578 176.600 0.079 0.000 0.985 210 E CA 0.985 57.361 56.400 -0.039 0.000 0.801 210 E CB -0.291 29.389 29.700 -0.033 0.000 0.750 210 E HN 0.407 nan 8.360 nan 0.000 0.452 211 F N 1.039 120.981 119.950 -0.014 0.000 2.102 211 F HA -0.180 4.353 4.527 0.010 0.000 0.298 211 F C 1.882 177.747 175.800 0.108 0.000 1.105 211 F CA 1.153 59.224 58.000 0.119 0.000 1.239 211 F CB -0.015 39.083 39.000 0.163 0.000 0.991 211 F HN -0.010 nan 8.300 nan 0.000 0.474 212 L N -0.263 120.820 121.223 -0.233 0.000 2.131 212 L HA -0.208 4.136 4.340 0.007 0.000 0.210 212 L C 2.518 179.250 176.870 -0.231 0.000 1.092 212 L CA 1.206 55.835 54.840 -0.352 0.000 0.759 212 L CB -0.849 41.105 42.059 -0.176 0.000 0.903 212 L HN 0.137 nan 8.230 nan 0.000 0.435 213 S N -1.622 113.983 115.700 -0.159 0.000 2.402 213 S HA -0.148 4.326 4.470 0.007 0.000 0.229 213 S C 1.866 176.366 174.600 -0.167 0.000 1.021 213 S CA 0.686 58.787 58.200 -0.165 0.000 0.974 213 S CB -0.339 62.749 63.200 -0.187 0.000 0.800 213 S HN 0.439 nan 8.310 nan 0.000 0.484 214 H N 0.984 119.991 119.070 -0.105 0.000 2.491 214 H HA 0.107 4.667 4.556 0.006 0.000 0.290 214 H C 1.735 176.979 175.328 -0.140 0.000 1.050 214 H CA 0.818 56.818 56.048 -0.079 0.000 1.309 214 H CB -0.120 29.639 29.762 -0.005 0.000 1.392 214 H HN 0.356 nan 8.280 nan 0.000 0.554 215 L N -0.124 121.019 121.223 -0.133 0.000 2.418 215 L HA 0.036 4.380 4.340 0.007 0.000 0.218 215 L C 1.361 178.116 176.870 -0.192 0.000 1.125 215 L CA 0.312 54.996 54.840 -0.261 0.000 0.835 215 L CB 0.103 41.888 42.059 -0.457 0.000 0.953 215 L HN 0.019 nan 8.230 nan 0.000 0.454 216 R N 0.000 120.419 120.500 -0.135 0.000 2.786 216 R HA 0.000 4.344 4.340 0.007 0.000 0.208 216 R CA 0.000 56.042 56.100 -0.097 0.000 0.921 216 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535