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 3ofk_1_D DATA FIRST_RESID 23 DATA SEQUENCE DDNPFERERH TQLLRLSLSS GAVSNGLEIG CAAGAFTEKL APHCKRLTVI DATA SEQUENCE DVMPRAIGRA CQRTKRWSHI SWAATDILQF STAELFDLIV VAEVLYYLED DATA SEQUENCE MTQMRTAIDN MVKMLAPGGH LVFGSARDAT CRRWGHVAGA ETVITILTEA DATA SEQUENCE LTEVERVQCQ GQSADEDCLL ARFRNPERSS I 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.309 176.300 0.015 0.000 2.045 23 D CA 0.000 54.011 54.000 0.019 0.000 0.868 23 D CB 0.000 40.815 40.800 0.025 0.000 0.688 24 D N 1.549 121.957 120.400 0.014 0.000 2.412 24 D HA 0.147 4.785 4.640 -0.004 0.000 0.224 24 D C -0.338 175.967 176.300 0.008 0.000 1.093 24 D CA -0.245 53.757 54.000 0.004 0.000 0.850 24 D CB 1.108 41.915 40.800 0.012 0.000 1.046 24 D HN -0.022 nan 8.370 nan 0.000 0.507 25 N N 3.009 121.713 118.700 0.006 0.000 2.525 25 N HA 0.089 4.827 4.740 -0.004 0.000 0.271 25 N C -1.550 173.983 175.510 0.037 0.000 1.194 25 N CA -1.707 51.365 53.050 0.037 0.000 0.964 25 N CB 1.691 40.219 38.487 0.068 0.000 1.126 25 N HN 0.039 nan 8.380 nan 0.000 0.452 26 P HA -0.119 nan 4.420 nan 0.000 0.216 26 P C 1.320 178.672 177.300 0.086 0.000 1.150 26 P CA 1.105 64.243 63.100 0.064 0.000 0.837 26 P CB -0.030 31.714 31.700 0.074 0.000 0.786 27 F N 1.689 121.632 119.950 -0.012 0.000 2.128 27 F HA -0.084 4.440 4.527 -0.004 0.000 0.295 27 F C 2.056 177.837 175.800 -0.032 0.000 1.100 27 F CA 1.383 59.377 58.000 -0.010 0.000 1.260 27 F CB -0.501 38.499 39.000 -0.000 0.000 1.009 27 F HN -0.249 nan 8.300 nan 0.000 0.476 28 E N 0.766 120.913 120.200 -0.088 0.000 2.118 28 E HA -0.200 4.148 4.350 -0.004 0.000 0.195 28 E C 2.349 178.747 176.600 -0.337 0.000 0.992 28 E CA 1.023 57.255 56.400 -0.280 0.000 0.804 28 E CB -0.444 29.152 29.700 -0.174 0.000 0.741 28 E HN 0.459 nan 8.360 nan 0.000 0.458 29 R N 0.594 120.993 120.500 -0.170 0.000 2.070 29 R HA -0.157 4.181 4.340 -0.004 0.000 0.233 29 R C 2.353 178.614 176.300 -0.064 0.000 1.137 29 R CA 1.446 57.498 56.100 -0.081 0.000 0.945 29 R CB -0.560 29.727 30.300 -0.021 0.000 0.845 29 R HN 0.186 nan 8.270 nan 0.000 0.430 30 E N 1.065 121.201 120.200 -0.107 0.000 2.058 30 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 30 E C 2.068 178.572 176.600 -0.161 0.000 0.997 30 E CA 1.569 57.903 56.400 -0.109 0.000 0.801 30 E CB -0.170 29.462 29.700 -0.113 0.000 0.746 30 E HN 0.163 nan 8.360 nan 0.000 0.450 31 R N -0.911 119.380 120.500 -0.348 0.000 2.091 31 R HA -0.187 4.151 4.340 -0.004 0.000 0.238 31 R C 2.363 178.623 176.300 -0.067 0.000 1.136 31 R CA 1.999 57.904 56.100 -0.325 0.000 0.959 31 R CB -0.378 29.578 30.300 -0.572 0.000 0.856 31 R HN 0.498 nan 8.270 nan 0.000 0.437 32 H N -1.537 117.454 119.070 -0.132 0.000 2.395 32 H HA -0.044 4.510 4.556 -0.004 0.000 0.299 32 H C 1.830 177.211 175.328 0.088 0.000 1.070 32 H CA 1.351 57.409 56.048 0.016 0.000 1.356 32 H CB 0.297 30.150 29.762 0.152 0.000 1.401 32 H HN 0.269 nan 8.280 nan 0.000 0.524 33 T N 0.823 115.464 114.554 0.145 0.000 2.708 33 T HA -0.150 4.198 4.350 -0.004 0.000 0.266 33 T C 2.029 176.757 174.700 0.046 0.000 1.037 33 T CA 1.001 63.152 62.100 0.086 0.000 1.146 33 T CB -0.065 68.828 68.868 0.042 0.000 0.865 33 T HN 0.334 nan 8.240 nan 0.000 0.435 34 Q N 0.616 120.418 119.800 0.004 0.000 2.079 34 Q HA 0.078 4.416 4.340 -0.004 0.000 0.200 34 Q C 2.512 178.495 176.000 -0.028 0.000 0.974 34 Q CA 0.943 56.732 55.803 -0.023 0.000 0.840 34 Q CB -0.702 28.006 28.738 -0.050 0.000 0.898 34 Q HN 0.475 nan 8.270 nan 0.000 0.430 35 L N 0.107 121.296 121.223 -0.058 0.000 2.079 35 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 35 L C 2.325 179.228 176.870 0.054 0.000 1.081 35 L CA 0.785 55.548 54.840 -0.129 0.000 0.752 35 L CB -0.330 41.429 42.059 -0.499 0.000 0.896 35 L HN 0.215 nan 8.230 nan 0.000 0.433 36 L N -0.243 121.099 121.223 0.199 0.000 2.095 36 L HA -0.152 4.185 4.340 -0.004 0.000 0.204 36 L C 2.690 179.581 176.870 0.037 0.000 1.080 36 L CA 1.472 56.440 54.840 0.213 0.000 0.759 36 L CB -0.585 41.554 42.059 0.134 0.000 0.914 36 L HN 0.098 nan 8.230 nan 0.000 0.439 37 R N -0.590 119.916 120.500 0.011 0.000 2.083 37 R HA -0.185 4.153 4.340 -0.004 0.000 0.237 37 R C 2.277 178.553 176.300 -0.040 0.000 1.137 37 R CA 2.094 58.177 56.100 -0.029 0.000 0.951 37 R CB -0.460 29.827 30.300 -0.023 0.000 0.851 37 R HN 0.410 nan 8.270 nan 0.000 0.434 38 L N 0.179 121.386 121.223 -0.027 0.000 2.046 38 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 38 L C 2.545 179.391 176.870 -0.041 0.000 1.077 38 L CA 1.531 56.348 54.840 -0.039 0.000 0.747 38 L CB -0.327 41.715 42.059 -0.028 0.000 0.896 38 L HN 0.236 nan 8.230 nan 0.000 0.432 39 S N -0.127 115.574 115.700 0.000 0.000 2.383 39 S HA -0.061 4.407 4.470 -0.004 0.000 0.227 39 S C 1.778 176.351 174.600 -0.045 0.000 1.026 39 S CA 1.025 59.234 58.200 0.014 0.000 0.981 39 S CB -0.145 63.115 63.200 0.099 0.000 0.818 39 S HN 0.326 nan 8.310 nan 0.000 0.472 40 L N 1.153 122.326 121.223 -0.084 0.000 2.591 40 L HA 0.167 4.505 4.340 -0.004 0.000 0.228 40 L C 1.819 178.622 176.870 -0.111 0.000 1.133 40 L CA 0.115 54.880 54.840 -0.126 0.000 0.880 40 L CB -0.391 41.540 42.059 -0.213 0.000 1.033 40 L HN 0.210 nan 8.230 nan 0.000 0.450 41 S N -0.358 115.271 115.700 -0.118 0.000 2.440 41 S HA -0.117 4.351 4.470 -0.004 0.000 0.238 41 S C 1.738 176.262 174.600 -0.127 0.000 1.010 41 S CA 1.079 59.205 58.200 -0.122 0.000 0.972 41 S CB -0.012 63.103 63.200 -0.142 0.000 0.774 41 S HN 0.338 nan 8.310 nan 0.000 0.501 42 S N 0.472 116.088 115.700 -0.141 0.000 2.582 42 S HA 0.510 4.978 4.470 -0.004 0.000 0.234 42 S C 0.929 175.503 174.600 -0.043 0.000 0.961 42 S CA 0.123 58.267 58.200 -0.092 0.000 0.953 42 S CB 0.261 63.399 63.200 -0.103 0.000 0.800 42 S HN 0.732 nan 8.310 nan 0.000 0.471 43 G N 1.881 110.652 108.800 -0.048 0.000 2.512 43 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.240 43 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.240 43 G C -0.006 174.886 174.900 -0.012 0.000 1.246 43 G CA -0.588 44.497 45.100 -0.026 0.000 0.919 43 G HN 0.839 nan 8.290 nan 0.000 0.577 44 A N -0.988 121.838 122.820 0.011 0.000 2.386 44 A HA 0.642 4.960 4.320 -0.004 0.000 0.248 44 A C 0.407 178.008 177.584 0.028 0.000 1.082 44 A CA 0.589 52.643 52.037 0.029 0.000 0.789 44 A CB 0.902 19.919 19.000 0.027 0.000 1.025 44 A HN 1.811 nan 8.150 nan 0.000 0.490 45 V N 1.867 121.802 119.914 0.036 0.000 2.435 45 V HA 0.239 4.357 4.120 -0.004 0.000 0.290 45 V C 1.000 177.117 176.094 0.039 0.000 1.030 45 V CA 0.049 62.375 62.300 0.045 0.000 0.881 45 V CB 1.560 33.414 31.823 0.051 0.000 0.983 45 V HN 1.059 nan 8.190 nan 0.000 0.445 46 S N 3.168 118.896 115.700 0.047 0.000 2.388 46 S HA 0.025 4.492 4.470 -0.004 0.000 0.223 46 S C 0.792 175.427 174.600 0.058 0.000 1.034 46 S CA 0.882 59.104 58.200 0.038 0.000 0.963 46 S CB -0.097 63.121 63.200 0.030 0.000 0.827 46 S HN 0.798 nan 8.310 nan 0.000 0.481 47 N N 0.343 119.103 118.700 0.100 0.000 2.664 47 N HA 0.381 5.119 4.740 -0.004 0.000 0.268 47 N C -0.737 174.956 175.510 0.305 0.000 1.222 47 N CA -0.047 53.106 53.050 0.171 0.000 0.805 47 N CB 0.988 39.534 38.487 0.099 0.000 1.399 47 N HN 0.178 nan 8.380 nan 0.000 0.547 48 G N 1.030 109.954 108.800 0.206 0.000 2.412 48 G HA2 0.616 4.574 3.960 -0.004 0.000 0.318 48 G HA3 0.616 4.574 3.960 -0.004 0.000 0.318 48 G C -1.280 173.562 174.900 -0.097 0.000 1.146 48 G CA -0.338 44.815 45.100 0.088 0.000 0.882 48 G HN 0.431 nan 8.290 nan 0.000 0.501 49 L N 0.308 121.325 121.223 -0.343 0.000 2.409 49 L HA 0.575 4.913 4.340 -0.004 0.000 0.272 49 L C -0.424 176.265 176.870 -0.301 0.000 0.980 49 L CA -0.730 53.751 54.840 -0.599 0.000 0.826 49 L CB 2.136 43.472 42.059 -1.205 0.000 1.268 49 L HN 0.597 nan 8.230 nan 0.000 0.407 50 E N 5.314 125.366 120.200 -0.247 0.000 2.145 50 E HA 0.425 4.773 4.350 -0.004 0.000 0.270 50 E C -1.246 175.257 176.600 -0.162 0.000 0.906 50 E CA -0.561 55.758 56.400 -0.135 0.000 0.761 50 E CB 1.116 30.783 29.700 -0.056 0.000 1.116 50 E HN 0.674 nan 8.360 nan 0.000 0.408 51 I N 4.265 124.761 120.570 -0.123 0.000 2.306 51 I HA 0.364 4.532 4.170 -0.004 0.000 0.288 51 I C 0.249 176.323 176.117 -0.071 0.000 1.036 51 I CA -0.105 61.122 61.300 -0.122 0.000 1.221 51 I CB 1.268 39.216 38.000 -0.088 0.000 1.385 51 I HN 0.796 nan 8.210 nan 0.000 0.472 52 G N 4.471 113.231 108.800 -0.066 0.000 3.405 52 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.676 52 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.676 52 G C 0.143 175.048 174.900 0.008 0.000 1.039 52 G CA -0.300 44.780 45.100 -0.034 0.000 0.855 52 G HN 0.937 nan 8.290 nan 0.000 0.443 53 C N 2.013 121.334 119.300 0.036 0.000 3.188 53 C HA 0.812 5.270 4.460 -0.004 0.000 0.315 53 C C 2.323 177.370 174.990 0.096 0.000 1.285 53 C CA 1.094 60.166 59.018 0.089 0.000 1.729 53 C CB -0.716 27.110 27.740 0.142 0.000 2.257 53 C HN 2.791 nan 8.230 nan 0.000 0.645 54 A N 1.930 124.784 122.820 0.057 0.000 5.391 54 A HA -0.164 4.154 4.320 -0.004 0.000 0.315 54 A C 1.839 179.454 177.584 0.052 0.000 1.874 54 A CA 2.232 54.298 52.037 0.049 0.000 0.714 54 A CB -2.242 16.804 19.000 0.077 0.000 1.335 54 A HN 2.039 nan 8.150 nan 0.000 0.382 55 A N -0.556 122.304 122.820 0.066 0.000 2.238 55 A HA 0.520 4.838 4.320 -0.004 0.000 0.208 55 A C 2.336 179.970 177.584 0.084 0.000 1.177 55 A CA 1.628 53.699 52.037 0.057 0.000 0.804 55 A CB -1.053 17.977 19.000 0.051 0.000 0.823 55 A HN 2.941 nan 8.150 nan 0.000 0.482 56 G N -2.123 106.751 108.800 0.124 0.000 2.141 56 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.231 56 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.231 56 G C 1.111 176.108 174.900 0.161 0.000 0.984 56 G CA 0.851 46.044 45.100 0.154 0.000 0.660 56 G HN 1.293 nan 8.290 nan 0.000 0.525 57 A N -0.310 122.628 122.820 0.196 0.000 1.902 57 A HA 0.264 4.582 4.320 -0.004 0.000 0.217 57 A C 1.956 179.684 177.584 0.240 0.000 1.181 57 A CA 2.201 54.382 52.037 0.241 0.000 0.623 57 A CB -0.409 18.768 19.000 0.296 0.000 0.818 57 A HN 1.072 nan 8.150 nan 0.000 0.443 58 F N 1.425 121.395 119.950 0.034 0.000 2.163 58 F HA -0.097 4.428 4.527 -0.004 0.000 0.297 58 F C 2.552 178.287 175.800 -0.110 0.000 1.094 58 F CA 2.014 59.861 58.000 -0.255 0.000 1.290 58 F CB -0.694 38.012 39.000 -0.490 0.000 1.017 58 F HN 0.228 nan 8.300 nan 0.000 0.483 59 T N -0.199 114.339 114.554 -0.027 0.000 2.665 59 T HA -0.268 4.080 4.350 -0.004 0.000 0.268 59 T C 1.857 176.450 174.700 -0.179 0.000 1.035 59 T CA 1.832 63.878 62.100 -0.090 0.000 1.151 59 T CB -0.455 68.462 68.868 0.081 0.000 0.862 59 T HN 0.359 nan 8.240 nan 0.000 0.438 60 E N 0.744 120.923 120.200 -0.036 0.000 2.097 60 E HA -0.175 4.172 4.350 -0.004 0.000 0.196 60 E C 2.287 178.831 176.600 -0.093 0.000 1.000 60 E CA 1.133 57.568 56.400 0.057 0.000 0.804 60 E CB -0.046 29.750 29.700 0.161 0.000 0.740 60 E HN 0.501 nan 8.360 nan 0.000 0.454 61 K N -0.033 120.221 120.400 -0.244 0.000 2.167 61 K HA -0.088 4.230 4.320 -0.004 0.000 0.203 61 K C 2.061 178.463 176.600 -0.330 0.000 1.052 61 K CA 0.394 56.522 56.287 -0.265 0.000 0.956 61 K CB 0.027 32.317 32.500 -0.350 0.000 0.735 61 K HN 0.026 nan 8.250 nan 0.000 0.451 62 L N 0.857 121.731 121.223 -0.582 0.000 2.162 62 L HA 0.086 4.424 4.340 -0.004 0.000 0.205 62 L C 2.127 178.810 176.870 -0.311 0.000 1.086 62 L CA 1.234 55.819 54.840 -0.426 0.000 0.778 62 L CB -0.462 41.275 42.059 -0.537 0.000 0.928 62 L HN 0.064 nan 8.230 nan 0.000 0.446 63 A N 0.419 122.934 122.820 -0.507 0.000 1.978 63 A HA -0.075 4.243 4.320 -0.004 0.000 0.220 63 A C -0.335 176.822 177.584 -0.711 0.000 1.170 63 A CA 1.673 53.302 52.037 -0.681 0.000 0.636 63 A CB -1.930 16.433 19.000 -1.063 0.000 0.810 63 A HN 0.450 nan 8.150 nan 0.000 0.448 64 P HA -0.064 nan 4.420 nan 0.000 0.237 64 P C 0.444 177.348 177.300 -0.660 0.000 1.178 64 P CA 0.943 63.648 63.100 -0.659 0.000 0.766 64 P CB -0.115 31.263 31.700 -0.536 0.000 0.876 65 H N -2.750 116.212 119.070 -0.180 0.000 2.594 65 H HA 0.264 4.818 4.556 -0.004 0.000 0.279 65 H C -0.107 175.161 175.328 -0.099 0.000 1.042 65 H CA -0.185 55.792 56.048 -0.118 0.000 1.177 65 H CB 0.007 29.704 29.762 -0.107 0.000 1.524 65 H HN 0.114 nan 8.280 nan 0.000 0.537 66 C N 1.445 120.714 119.300 -0.051 0.000 2.345 66 C HA 0.222 4.679 4.460 -0.004 0.000 0.323 66 C C 1.836 176.794 174.990 -0.053 0.000 1.276 66 C CA -0.872 58.137 59.018 -0.016 0.000 1.543 66 C CB 2.296 30.032 27.740 -0.006 0.000 2.211 66 C HN 0.425 nan 8.230 nan 0.000 0.493 67 K N 1.015 121.389 120.400 -0.043 0.000 2.063 67 K HA -0.053 4.265 4.320 -0.004 0.000 0.208 67 K C 0.505 177.106 176.600 0.003 0.000 1.048 67 K CA 1.280 57.520 56.287 -0.079 0.000 0.928 67 K CB 0.158 32.637 32.500 -0.035 0.000 0.713 67 K HN 0.624 nan 8.250 nan 0.000 0.442 68 R N 0.044 120.599 120.500 0.092 0.000 2.686 68 R HA 0.399 4.737 4.340 -0.004 0.000 0.283 68 R C -1.568 174.787 176.300 0.091 0.000 0.978 68 R CA -0.854 55.332 56.100 0.143 0.000 0.897 68 R CB 1.800 32.153 30.300 0.089 0.000 1.192 68 R HN -0.098 nan 8.270 nan 0.000 0.457 69 L N 0.664 121.874 121.223 -0.022 0.000 2.401 69 L HA 0.579 4.917 4.340 -0.004 0.000 0.266 69 L C -1.143 175.583 176.870 -0.240 0.000 0.991 69 L CA 0.013 54.758 54.840 -0.157 0.000 0.818 69 L CB 2.663 44.538 42.059 -0.307 0.000 1.321 69 L HN 0.604 nan 8.230 nan 0.000 0.413 70 T N 3.574 117.996 114.554 -0.220 0.000 2.861 70 T HA 0.763 5.111 4.350 -0.004 0.000 0.287 70 T C -1.171 173.307 174.700 -0.370 0.000 1.003 70 T CA -0.475 61.468 62.100 -0.261 0.000 0.977 70 T CB 1.755 70.600 68.868 -0.037 0.000 0.996 70 T HN 0.359 nan 8.240 nan 0.000 0.448 71 V N 4.406 124.068 119.914 -0.420 0.000 2.577 71 V HA 0.623 4.740 4.120 -0.004 0.000 0.303 71 V C -0.265 175.712 176.094 -0.195 0.000 1.042 71 V CA -1.008 61.110 62.300 -0.304 0.000 0.872 71 V CB 1.405 33.042 31.823 -0.309 0.000 0.998 71 V HN 0.904 nan 8.190 nan 0.000 0.423 72 I N 0.325 120.747 120.570 -0.246 0.000 2.693 72 I HA 0.876 5.044 4.170 -0.004 0.000 0.303 72 I C -0.957 175.083 176.117 -0.129 0.000 1.025 72 I CA -0.229 60.919 61.300 -0.254 0.000 1.086 72 I CB 2.353 39.999 38.000 -0.589 0.000 1.268 72 I HN 0.594 nan 8.210 nan 0.000 0.440 73 D N 2.869 123.220 120.400 -0.082 0.000 2.717 73 D HA 0.106 4.744 4.640 -0.004 0.000 0.223 73 D C -0.109 176.156 176.300 -0.059 0.000 1.240 73 D CA -0.519 53.445 54.000 -0.061 0.000 0.801 73 D CB 3.553 44.340 40.800 -0.021 0.000 1.556 73 D HN 0.509 nan 8.370 nan 0.000 0.462 74 V N 2.696 122.570 119.914 -0.068 0.000 2.626 74 V HA -0.009 4.109 4.120 -0.004 0.000 0.252 74 V C 0.718 176.780 176.094 -0.052 0.000 1.067 74 V CA 1.185 63.451 62.300 -0.057 0.000 1.081 74 V CB -0.129 31.654 31.823 -0.067 0.000 0.686 74 V HN 0.481 nan 8.190 nan 0.000 0.468 75 M N 0.864 120.427 119.600 -0.062 0.000 2.063 75 M HA 0.328 4.806 4.480 -0.004 0.000 0.348 75 M C -1.646 174.628 176.300 -0.045 0.000 1.180 75 M CA -2.568 52.698 55.300 -0.057 0.000 1.059 75 M CB 0.322 32.879 32.600 -0.073 0.000 1.544 75 M HN -0.007 nan 8.290 nan 0.000 0.447 76 P HA -0.111 nan 4.420 nan 0.000 0.219 76 P C 1.411 178.676 177.300 -0.059 0.000 1.146 76 P CA 1.194 64.269 63.100 -0.042 0.000 0.808 76 P CB 0.057 31.737 31.700 -0.034 0.000 0.779 77 R N -0.226 120.242 120.500 -0.055 0.000 2.120 77 R HA -0.099 4.238 4.340 -0.004 0.000 0.234 77 R C 2.009 178.270 176.300 -0.064 0.000 1.123 77 R CA 1.472 57.536 56.100 -0.059 0.000 0.975 77 R CB -0.628 29.643 30.300 -0.049 0.000 0.866 77 R HN 0.097 nan 8.270 nan 0.000 0.446 78 A N 1.181 123.969 122.820 -0.054 0.000 1.898 78 A HA -0.104 4.214 4.320 -0.004 0.000 0.216 78 A C 2.033 179.585 177.584 -0.054 0.000 1.181 78 A CA 0.938 52.951 52.037 -0.040 0.000 0.620 78 A CB -0.335 18.650 19.000 -0.026 0.000 0.819 78 A HN 0.218 nan 8.150 nan 0.000 0.442 79 I N 0.228 120.758 120.570 -0.066 0.000 2.163 79 I HA -0.243 3.925 4.170 -0.004 0.000 0.243 79 I C 2.714 178.628 176.117 -0.338 0.000 1.085 79 I CA 1.721 62.934 61.300 -0.145 0.000 1.347 79 I CB -1.974 35.972 38.000 -0.092 0.000 1.044 79 I HN 0.367 nan 8.210 nan 0.000 0.408 80 G N 0.670 109.329 108.800 -0.235 0.000 2.476 80 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.218 80 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.218 80 G C 1.923 176.697 174.900 -0.211 0.000 1.164 80 G CA 0.812 45.772 45.100 -0.234 0.000 0.768 80 G HN 0.305 nan 8.290 nan 0.000 0.560 81 R N 0.496 120.913 120.500 -0.139 0.000 2.070 81 R HA 0.065 4.403 4.340 -0.004 0.000 0.233 81 R C 3.057 179.303 176.300 -0.090 0.000 1.137 81 R CA 1.419 57.465 56.100 -0.089 0.000 0.945 81 R CB -0.467 29.807 30.300 -0.042 0.000 0.845 81 R HN 0.348 nan 8.270 nan 0.000 0.430 82 A N 0.172 122.934 122.820 -0.096 0.000 1.933 82 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 82 A C 2.371 179.876 177.584 -0.132 0.000 1.175 82 A CA 1.546 53.578 52.037 -0.009 0.000 0.628 82 A CB -1.107 17.981 19.000 0.146 0.000 0.814 82 A HN 0.584 nan 8.150 nan 0.000 0.444 83 C N -1.081 117.863 119.300 -0.594 0.000 2.413 83 C HA -0.137 4.321 4.460 -0.004 0.000 0.276 83 C C 2.785 177.628 174.990 -0.246 0.000 1.248 83 C CA 1.845 60.407 59.018 -0.760 0.000 1.742 83 C CB -1.089 26.007 27.740 -1.074 0.000 2.017 83 C HN 0.696 nan 8.230 nan 0.000 0.481 84 Q N 0.509 120.199 119.800 -0.183 0.000 2.084 84 Q HA -0.150 4.188 4.340 -0.004 0.000 0.202 84 Q C 2.408 178.391 176.000 -0.028 0.000 0.978 84 Q CA 1.874 57.623 55.803 -0.090 0.000 0.844 84 Q CB -0.451 28.238 28.738 -0.081 0.000 0.898 84 Q HN 0.707 nan 8.270 nan 0.000 0.426 85 R N -0.762 119.741 120.500 0.005 0.000 2.081 85 R HA -0.070 4.268 4.340 -0.004 0.000 0.235 85 R C 1.242 177.610 176.300 0.113 0.000 1.131 85 R CA 1.730 57.865 56.100 0.057 0.000 0.960 85 R CB -0.153 30.200 30.300 0.088 0.000 0.856 85 R HN 0.418 nan 8.270 nan 0.000 0.436 86 T N -1.554 113.124 114.554 0.208 0.000 3.273 86 T HA 0.123 4.471 4.350 -0.004 0.000 0.254 86 T C 0.952 175.812 174.700 0.267 0.000 1.002 86 T CA -0.284 62.054 62.100 0.397 0.000 0.913 86 T CB 0.200 69.416 68.868 0.580 0.000 1.056 86 T HN 0.373 nan 8.240 nan 0.000 0.576 87 K N 1.589 122.036 120.400 0.078 0.000 2.362 87 K HA -0.068 4.250 4.320 -0.004 0.000 0.200 87 K C 2.285 178.861 176.600 -0.040 0.000 1.046 87 K CA 0.424 56.731 56.287 0.034 0.000 0.952 87 K CB -0.285 32.206 32.500 -0.015 0.000 0.753 87 K HN 0.425 nan 8.250 nan 0.000 0.466 88 R N 0.782 121.161 120.500 -0.203 0.000 2.103 88 R HA -0.118 4.220 4.340 -0.004 0.000 0.242 88 R C 0.102 176.234 176.300 -0.281 0.000 1.142 88 R CA 0.978 56.845 56.100 -0.389 0.000 0.960 88 R CB -0.092 29.713 30.300 -0.826 0.000 0.858 88 R HN 0.227 nan 8.270 nan 0.000 0.439 89 W N 0.982 122.326 121.300 0.074 0.000 2.313 89 W HA 0.179 4.837 4.660 -0.004 0.000 0.328 89 W C 0.991 177.569 176.519 0.097 0.000 1.197 89 W CA -0.357 57.052 57.345 0.107 0.000 1.235 89 W CB 1.425 30.922 29.460 0.062 0.000 1.158 89 W HN 0.231 nan 8.180 nan 0.000 0.578 90 S N -0.403 115.528 115.700 0.384 0.000 2.540 90 S HA -0.099 4.369 4.470 -0.004 0.000 0.222 90 S C 0.927 175.653 174.600 0.211 0.000 1.008 90 S CA 0.076 58.423 58.200 0.246 0.000 0.939 90 S CB -0.421 62.891 63.200 0.187 0.000 0.865 90 S HN 0.581 nan 8.310 nan 0.000 0.499 91 H N 0.898 120.040 119.070 0.120 0.000 2.517 91 H HA 0.465 5.020 4.556 -0.003 0.000 0.282 91 H C -0.074 175.214 175.328 -0.068 0.000 1.023 91 H CA -0.660 55.401 56.048 0.022 0.000 1.169 91 H CB -0.413 29.348 29.762 -0.002 0.000 1.454 91 H HN 0.385 nan 8.280 nan 0.000 0.556 92 I N 2.339 122.669 120.570 -0.399 0.000 2.331 92 I HA 0.151 4.319 4.170 -0.004 0.000 0.292 92 I C -0.012 175.748 176.117 -0.595 0.000 0.998 92 I CA -0.525 60.419 61.300 -0.592 0.000 1.267 92 I CB 1.542 39.105 38.000 -0.729 0.000 1.386 92 I HN 0.049 nan 8.210 nan 0.000 0.476 93 S N 4.707 120.061 115.700 -0.577 0.000 2.578 93 S HA 0.567 5.035 4.470 -0.004 0.000 0.283 93 S C -1.218 173.001 174.600 -0.635 0.000 1.195 93 S CA -0.714 57.244 58.200 -0.403 0.000 1.050 93 S CB 0.881 64.012 63.200 -0.115 0.000 1.012 93 S HN 0.432 nan 8.310 nan 0.000 0.511 94 W N 0.465 121.766 121.300 0.002 0.000 2.785 94 W HA 0.698 5.358 4.660 -0.001 0.000 0.333 94 W C -0.417 176.092 176.519 -0.016 0.000 1.062 94 W CA -0.779 56.552 57.345 -0.024 0.000 1.233 94 W CB 1.681 31.129 29.460 -0.020 0.000 1.413 94 W HN 0.783 nan 8.180 nan 0.000 0.489 95 A N 1.724 124.639 122.820 0.158 0.000 2.408 95 A HA 0.803 5.121 4.320 -0.004 0.000 0.295 95 A C -0.895 176.713 177.584 0.041 0.000 1.040 95 A CA -0.873 51.220 52.037 0.093 0.000 0.707 95 A CB 0.818 19.860 19.000 0.070 0.000 1.235 95 A HN 0.904 nan 8.150 nan 0.000 0.418 96 A N 2.139 124.990 122.820 0.052 0.000 2.457 96 A HA 0.630 4.948 4.320 -0.004 0.000 0.298 96 A C 0.327 177.918 177.584 0.012 0.000 1.288 96 A CA 0.680 52.728 52.037 0.017 0.000 0.956 96 A CB -0.466 18.542 19.000 0.013 0.000 1.135 96 A HN 1.674 nan 8.150 nan 0.000 0.535 97 T N 1.108 115.652 114.554 -0.017 0.000 2.893 97 T HA 0.255 4.603 4.350 -0.004 0.000 0.337 97 T C -1.700 172.990 174.700 -0.016 0.000 1.587 97 T CA -0.686 61.419 62.100 0.009 0.000 1.066 97 T CB 1.246 70.156 68.868 0.071 0.000 1.414 97 T HN 0.600 nan 8.240 nan 0.000 0.488 98 D N 2.179 122.590 120.400 0.019 0.000 2.345 98 D HA 0.136 4.774 4.640 -0.004 0.000 0.247 98 D C 1.364 177.693 176.300 0.049 0.000 1.108 98 D CA -0.461 53.549 54.000 0.016 0.000 0.894 98 D CB 1.260 42.078 40.800 0.028 0.000 1.203 98 D HN 0.477 nan 8.370 nan 0.000 0.430 99 I N 3.864 124.453 120.570 0.032 0.000 2.423 99 I HA -0.225 3.943 4.170 -0.004 0.000 0.254 99 I C 1.853 178.044 176.117 0.123 0.000 1.151 99 I CA 1.284 62.634 61.300 0.084 0.000 1.421 99 I CB -0.065 37.964 38.000 0.048 0.000 1.079 99 I HN 0.506 nan 8.210 nan 0.000 0.431 100 L N -0.682 120.591 121.223 0.083 0.000 2.201 100 L HA -0.150 4.187 4.340 -0.004 0.000 0.212 100 L C 1.932 178.853 176.870 0.084 0.000 1.105 100 L CA 0.860 55.743 54.840 0.073 0.000 0.775 100 L CB -0.471 41.619 42.059 0.052 0.000 0.913 100 L HN 0.221 nan 8.230 nan 0.000 0.440 101 Q N -1.154 118.710 119.800 0.106 0.000 2.282 101 Q HA 0.104 4.441 4.340 -0.004 0.000 0.206 101 Q C -0.119 175.981 176.000 0.166 0.000 0.878 101 Q CA -0.067 55.800 55.803 0.107 0.000 0.944 101 Q CB 0.284 29.075 28.738 0.088 0.000 1.100 101 Q HN 0.174 nan 8.270 nan 0.000 0.509 102 F N 1.152 121.117 119.950 0.025 0.000 2.466 102 F HA 0.335 4.860 4.527 -0.003 0.000 0.363 102 F C -0.141 175.684 175.800 0.042 0.000 1.109 102 F CA -0.534 57.486 58.000 0.034 0.000 1.161 102 F CB 0.375 39.395 39.000 0.033 0.000 1.117 102 F HN -0.280 nan 8.300 nan 0.000 0.539 103 S N 4.460 119.984 115.700 -0.293 0.000 2.454 103 S HA 0.702 5.170 4.470 -0.004 0.000 0.306 103 S C -0.506 173.769 174.600 -0.542 0.000 1.100 103 S CA -0.344 57.652 58.200 -0.340 0.000 1.087 103 S CB 1.219 64.338 63.200 -0.135 0.000 1.019 103 S HN 0.833 nan 8.310 nan 0.000 0.480 104 T N 1.890 116.159 114.554 -0.476 0.000 2.957 104 T HA 0.556 4.904 4.350 -0.004 0.000 0.336 104 T C 0.290 174.861 174.700 -0.216 0.000 1.462 104 T CA 0.079 61.969 62.100 -0.351 0.000 1.073 104 T CB 1.070 69.687 68.868 -0.420 0.000 1.319 104 T HN 0.577 nan 8.240 nan 0.000 0.485 105 A N 2.382 125.106 122.820 -0.160 0.000 2.169 105 A HA 0.288 4.606 4.320 -0.004 0.000 0.212 105 A C 0.851 178.323 177.584 -0.185 0.000 1.153 105 A CA 0.321 52.275 52.037 -0.139 0.000 0.756 105 A CB -0.197 18.743 19.000 -0.101 0.000 0.813 105 A HN 0.766 nan 8.150 nan 0.000 0.471 106 E N -0.062 119.986 120.200 -0.254 0.000 2.442 106 E HA 0.201 4.549 4.350 -0.004 0.000 0.262 106 E C -0.888 175.369 176.600 -0.572 0.000 1.004 106 E CA 0.364 56.490 56.400 -0.458 0.000 0.928 106 E CB 0.688 29.977 29.700 -0.686 0.000 0.937 106 E HN 0.362 nan 8.360 nan 0.000 0.446 107 L N 3.510 124.409 121.223 -0.540 0.000 2.333 107 L HA 0.384 4.722 4.340 -0.004 0.000 0.280 107 L C -0.641 175.952 176.870 -0.462 0.000 1.004 107 L CA -0.671 53.930 54.840 -0.399 0.000 0.820 107 L CB 0.668 42.620 42.059 -0.179 0.000 1.247 107 L HN 0.352 nan 8.230 nan 0.000 0.416 108 F N 1.202 121.167 119.950 0.025 0.000 2.436 108 F HA 0.227 4.751 4.527 -0.004 0.000 0.340 108 F C 1.174 176.997 175.800 0.039 0.000 1.113 108 F CA -0.868 57.153 58.000 0.036 0.000 1.022 108 F CB 1.137 40.169 39.000 0.052 0.000 1.128 108 F HN 0.529 nan 8.300 nan 0.000 0.466 109 D N 1.313 121.838 120.400 0.208 0.000 2.347 109 D HA 0.015 4.653 4.640 -0.004 0.000 0.213 109 D C 0.018 176.430 176.300 0.186 0.000 0.985 109 D CA 0.612 54.706 54.000 0.158 0.000 0.879 109 D CB 0.412 41.281 40.800 0.115 0.000 0.919 109 D HN 0.293 nan 8.370 nan 0.000 0.526 110 L N 0.467 121.809 121.223 0.199 0.000 2.470 110 L HA 0.478 4.815 4.340 -0.004 0.000 0.268 110 L C -1.725 175.212 176.870 0.111 0.000 0.964 110 L CA -0.796 54.138 54.840 0.158 0.000 0.839 110 L CB 2.055 44.182 42.059 0.114 0.000 1.276 110 L HN -0.119 nan 8.230 nan 0.000 0.403 111 I N 5.584 126.213 120.570 0.099 0.000 2.406 111 I HA 0.521 4.688 4.170 -0.004 0.000 0.290 111 I C -0.856 175.294 176.117 0.055 0.000 0.999 111 I CA -0.950 60.366 61.300 0.027 0.000 1.124 111 I CB 2.053 40.076 38.000 0.039 0.000 1.289 111 I HN 0.250 nan 8.210 nan 0.000 0.441 112 V N 7.002 126.925 119.914 0.016 0.000 2.384 112 V HA 0.388 4.505 4.120 -0.004 0.000 0.287 112 V C -0.301 175.790 176.094 -0.006 0.000 1.020 112 V CA -0.701 61.612 62.300 0.021 0.000 0.850 112 V CB 2.114 33.965 31.823 0.047 0.000 0.987 112 V HN 0.493 nan 8.190 nan 0.000 0.436 113 V N 5.136 125.064 119.914 0.023 0.000 2.443 113 V HA 0.847 4.965 4.120 -0.004 0.000 0.272 113 V C -0.119 175.972 176.094 -0.006 0.000 1.002 113 V CA 0.024 62.353 62.300 0.047 0.000 0.840 113 V CB 1.126 33.034 31.823 0.141 0.000 1.042 113 V HN 1.043 nan 8.190 nan 0.000 0.446 114 A N 4.560 127.319 122.820 -0.102 0.000 2.330 114 A HA 0.863 5.181 4.320 -0.004 0.000 0.313 114 A C 0.290 177.819 177.584 -0.090 0.000 1.124 114 A CA -0.263 51.665 52.037 -0.181 0.000 0.774 114 A CB 0.941 19.791 19.000 -0.251 0.000 1.198 114 A HN 1.050 nan 8.150 nan 0.000 0.465 115 E N 0.852 121.018 120.200 -0.058 0.000 2.416 115 E HA -0.170 4.178 4.350 -0.004 0.000 0.249 115 E C 0.306 176.820 176.600 -0.142 0.000 1.124 115 E CA 1.208 57.654 56.400 0.076 0.000 0.732 115 E CB -2.066 27.740 29.700 0.177 0.000 1.286 115 E HN 1.188 nan 8.360 nan 0.000 0.394 116 V N -1.288 118.507 119.914 -0.198 0.000 3.159 116 V HA 0.124 4.242 4.120 -0.004 0.000 0.234 116 V C 1.696 177.670 176.094 -0.201 0.000 1.313 116 V CA 0.617 62.825 62.300 -0.153 0.000 1.271 116 V CB 0.215 32.018 31.823 -0.034 0.000 1.053 116 V HN 0.331 nan 8.190 nan 0.000 0.476 117 L N 0.640 121.819 121.223 -0.073 0.000 2.291 117 L HA -0.072 4.266 4.340 -0.004 0.000 0.214 117 L C 2.520 179.387 176.870 -0.006 0.000 1.120 117 L CA 1.969 56.827 54.840 0.030 0.000 0.799 117 L CB -0.700 41.451 42.059 0.152 0.000 0.925 117 L HN 0.752 nan 8.230 nan 0.000 0.446 118 Y N -2.694 117.568 120.300 -0.064 0.000 2.497 118 Y HA -0.157 4.391 4.550 -0.004 0.000 0.292 118 Y C 1.906 177.550 175.900 -0.426 0.000 1.137 118 Y CA 0.307 58.273 58.100 -0.224 0.000 1.285 118 Y CB -1.311 36.986 38.460 -0.273 0.000 0.991 118 Y HN 0.020 nan 8.280 nan 0.000 0.556 119 Y N 1.037 121.137 120.300 -0.333 0.000 2.509 119 Y HA 0.106 4.655 4.550 -0.003 0.000 0.293 119 Y C 1.070 176.967 175.900 -0.005 0.000 1.133 119 Y CA -0.419 57.573 58.100 -0.180 0.000 1.283 119 Y CB -0.371 37.962 38.460 -0.212 0.000 1.001 119 Y HN 0.095 nan 8.280 nan 0.000 0.555 120 L N 0.491 121.786 121.223 0.119 0.000 2.467 120 L HA -0.041 4.297 4.340 -0.004 0.000 0.270 120 L C 1.819 178.766 176.870 0.130 0.000 1.205 120 L CA 0.286 55.191 54.840 0.109 0.000 0.828 120 L CB 0.555 42.659 42.059 0.074 0.000 1.101 120 L HN 0.143 nan 8.230 nan 0.000 0.479 121 E N 0.279 120.545 120.200 0.111 0.000 2.158 121 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 121 E C -0.475 176.182 176.600 0.095 0.000 0.982 121 E CA 0.958 57.425 56.400 0.112 0.000 0.823 121 E CB 0.447 30.199 29.700 0.086 0.000 0.766 121 E HN 0.838 nan 8.360 nan 0.000 0.468 122 D N -2.878 117.567 120.400 0.075 0.000 2.665 122 D HA 0.086 4.724 4.640 -0.004 0.000 0.287 122 D C 0.408 176.737 176.300 0.047 0.000 1.266 122 D CA -0.628 53.408 54.000 0.059 0.000 0.830 122 D CB 0.245 41.073 40.800 0.047 0.000 1.356 122 D HN -0.262 nan 8.370 nan 0.000 0.437 123 M N -0.004 119.617 119.600 0.036 0.000 2.394 123 M HA -0.012 4.466 4.480 -0.004 0.000 0.264 123 M C 1.407 177.716 176.300 0.015 0.000 1.073 123 M CA 1.118 56.432 55.300 0.023 0.000 1.111 123 M CB -1.233 31.377 32.600 0.017 0.000 1.401 123 M HN 0.615 nan 8.290 nan 0.000 0.448 124 T N 0.699 115.263 114.554 0.017 0.000 2.652 124 T HA -0.191 4.156 4.350 -0.004 0.000 0.267 124 T C 1.907 176.616 174.700 0.015 0.000 1.039 124 T CA 1.374 63.482 62.100 0.013 0.000 1.153 124 T CB -0.205 68.672 68.868 0.015 0.000 0.863 124 T HN 0.459 nan 8.240 nan 0.000 0.428 125 Q N 0.104 119.918 119.800 0.024 0.000 2.061 125 Q HA -0.096 4.242 4.340 -0.004 0.000 0.204 125 Q C 2.367 178.381 176.000 0.023 0.000 0.984 125 Q CA 1.519 57.339 55.803 0.028 0.000 0.846 125 Q CB -0.328 28.434 28.738 0.040 0.000 0.902 125 Q HN 0.434 nan 8.270 nan 0.000 0.421 126 M N 0.591 120.205 119.600 0.023 0.000 2.080 126 M HA -0.198 4.280 4.480 -0.004 0.000 0.260 126 M C 1.916 178.209 176.300 -0.011 0.000 1.068 126 M CA 1.680 56.988 55.300 0.013 0.000 1.109 126 M CB 0.079 32.688 32.600 0.016 0.000 1.342 126 M HN -0.037 nan 8.290 nan 0.000 0.405 127 R N -1.226 119.266 120.500 -0.014 0.000 2.096 127 R HA -0.090 4.248 4.340 -0.004 0.000 0.235 127 R C 2.055 178.343 176.300 -0.020 0.000 1.127 127 R CA 1.858 57.942 56.100 -0.027 0.000 0.968 127 R CB -0.805 29.481 30.300 -0.022 0.000 0.861 127 R HN 0.430 nan 8.270 nan 0.000 0.440 128 T N 0.902 115.453 114.554 -0.005 0.000 2.746 128 T HA -0.129 4.219 4.350 -0.004 0.000 0.267 128 T C 1.953 176.657 174.700 0.007 0.000 1.039 128 T CA 1.419 63.520 62.100 0.002 0.000 1.142 128 T CB -0.206 68.669 68.868 0.012 0.000 0.866 128 T HN 0.378 nan 8.240 nan 0.000 0.444 129 A N 1.172 123.999 122.820 0.011 0.000 1.877 129 A HA -0.033 4.285 4.320 -0.004 0.000 0.216 129 A C 2.276 179.861 177.584 0.001 0.000 1.186 129 A CA 1.273 53.322 52.037 0.020 0.000 0.620 129 A CB -0.816 18.199 19.000 0.025 0.000 0.822 129 A HN 0.515 nan 8.150 nan 0.000 0.443 130 I N 0.084 120.634 120.570 -0.033 0.000 2.127 130 I HA -0.283 3.885 4.170 -0.004 0.000 0.241 130 I C 1.933 178.017 176.117 -0.056 0.000 1.075 130 I CA 1.676 62.933 61.300 -0.073 0.000 1.334 130 I CB -0.570 37.357 38.000 -0.122 0.000 1.040 130 I HN 0.256 nan 8.210 nan 0.000 0.405 131 D N 0.826 121.202 120.400 -0.040 0.000 2.123 131 D HA -0.172 4.466 4.640 -0.004 0.000 0.196 131 D C 1.900 178.194 176.300 -0.009 0.000 0.992 131 D CA 1.211 55.194 54.000 -0.029 0.000 0.833 131 D CB -0.547 40.240 40.800 -0.022 0.000 0.954 131 D HN 0.299 nan 8.370 nan 0.000 0.455 132 N N -0.036 118.668 118.700 0.008 0.000 2.166 132 N HA -0.055 4.682 4.740 -0.004 0.000 0.186 132 N C 1.886 177.427 175.510 0.052 0.000 1.019 132 N CA 0.656 53.724 53.050 0.031 0.000 0.856 132 N CB -0.211 38.310 38.487 0.057 0.000 0.993 132 N HN 0.279 nan 8.380 nan 0.000 0.426 133 M N -0.250 119.376 119.600 0.044 0.000 2.099 133 M HA -0.074 4.404 4.480 -0.004 0.000 0.262 133 M C 1.941 178.268 176.300 0.044 0.000 1.067 133 M CA 0.981 56.316 55.300 0.058 0.000 1.124 133 M CB -0.220 32.395 32.600 0.024 0.000 1.353 133 M HN -0.094 nan 8.290 nan 0.000 0.410 134 V N 0.978 120.890 119.914 -0.002 0.000 2.392 134 V HA -0.298 3.820 4.120 -0.004 0.000 0.249 134 V C 2.334 178.432 176.094 0.007 0.000 1.059 134 V CA 1.931 64.223 62.300 -0.014 0.000 1.051 134 V CB -0.896 30.898 31.823 -0.048 0.000 0.658 134 V HN 0.501 nan 8.190 nan 0.000 0.455 135 K N -0.177 120.229 120.400 0.010 0.000 2.148 135 K HA -0.108 4.210 4.320 -0.004 0.000 0.204 135 K C 1.933 178.545 176.600 0.019 0.000 1.050 135 K CA 1.528 57.818 56.287 0.005 0.000 0.942 135 K CB -0.110 32.387 32.500 -0.006 0.000 0.724 135 K HN 0.408 nan 8.250 nan 0.000 0.446 136 M N 1.044 120.686 119.600 0.070 0.000 2.561 136 M HA 0.115 4.593 4.480 -0.004 0.000 0.238 136 M C 0.061 176.461 176.300 0.167 0.000 1.131 136 M CA 0.098 55.478 55.300 0.133 0.000 1.046 136 M CB 0.363 33.149 32.600 0.310 0.000 1.532 136 M HN 0.052 nan 8.290 nan 0.000 0.497 137 L N 1.283 122.574 121.223 0.113 0.000 2.367 137 L HA 0.311 4.649 4.340 -0.004 0.000 0.275 137 L C 0.620 177.517 176.870 0.045 0.000 1.129 137 L CA -0.805 54.097 54.840 0.103 0.000 0.839 137 L CB 0.923 43.020 42.059 0.062 0.000 1.133 137 L HN 0.128 nan 8.230 nan 0.000 0.453 138 A N 6.618 129.466 122.820 0.046 0.000 2.466 138 A HA 0.354 4.672 4.320 -0.004 0.000 0.238 138 A C -2.263 175.322 177.584 0.001 0.000 1.074 138 A CA -1.055 50.987 52.037 0.008 0.000 0.774 138 A CB -0.425 18.584 19.000 0.015 0.000 1.015 138 A HN 0.467 nan 8.150 nan 0.000 0.498 139 P HA 0.209 nan 4.420 nan 0.000 0.262 139 P C 0.994 178.283 177.300 -0.018 0.000 1.182 139 P CA 1.873 64.963 63.100 -0.016 0.000 0.761 139 P CB 0.478 32.169 31.700 -0.015 0.000 0.795 140 G N 2.007 110.782 108.800 -0.041 0.000 2.184 140 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.264 140 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.264 140 G C 0.634 175.475 174.900 -0.099 0.000 0.975 140 G CA -0.061 45.001 45.100 -0.063 0.000 0.642 140 G HN 0.890 nan 8.290 nan 0.000 0.536 141 G N -1.006 107.757 108.800 -0.061 0.000 2.572 141 G HA2 0.557 4.514 3.960 -0.004 0.000 0.261 141 G HA3 0.557 4.514 3.960 -0.004 0.000 0.261 141 G C -0.367 174.478 174.900 -0.092 0.000 1.197 141 G CA -0.391 44.717 45.100 0.013 0.000 0.870 141 G HN 0.441 nan 8.290 nan 0.000 0.548 142 H N -0.674 118.451 119.070 0.092 0.000 2.621 142 H HA 0.458 5.012 4.556 -0.004 0.000 0.360 142 H C -0.949 174.454 175.328 0.126 0.000 1.163 142 H CA -0.459 55.654 56.048 0.109 0.000 1.194 142 H CB 2.638 32.452 29.762 0.087 0.000 1.649 142 H HN 0.311 nan 8.280 nan 0.000 0.532 143 L N 2.685 124.079 121.223 0.286 0.000 2.376 143 L HA 0.382 4.720 4.340 -0.004 0.000 0.275 143 L C -1.288 175.781 176.870 0.331 0.000 0.987 143 L CA -0.828 54.161 54.840 0.249 0.000 0.828 143 L CB 1.216 43.379 42.059 0.174 0.000 1.249 143 L HN 0.286 nan 8.230 nan 0.000 0.409 144 V N 5.335 125.393 119.914 0.240 0.000 2.347 144 V HA 0.376 4.494 4.120 -0.004 0.000 0.280 144 V C -0.550 175.678 176.094 0.223 0.000 1.021 144 V CA -0.426 61.999 62.300 0.208 0.000 0.847 144 V CB 1.204 33.082 31.823 0.092 0.000 0.990 144 V HN 0.563 nan 8.190 nan 0.000 0.444 145 F N 3.867 123.902 119.950 0.142 0.000 2.495 145 F HA 0.894 5.419 4.527 -0.004 0.000 0.327 145 F C 0.336 176.180 175.800 0.073 0.000 1.103 145 F CA -0.564 57.505 58.000 0.115 0.000 0.949 145 F CB 1.874 40.995 39.000 0.201 0.000 1.142 145 F HN 0.564 nan 8.300 nan 0.000 0.457 146 G N 2.535 110.852 108.800 -0.805 0.000 2.591 146 G HA2 0.577 4.535 3.960 -0.004 0.000 0.306 146 G HA3 0.577 4.535 3.960 -0.004 0.000 0.306 146 G C -1.830 172.563 174.900 -0.846 0.000 1.334 146 G CA -0.825 43.878 45.100 -0.662 0.000 0.981 146 G HN 0.859 nan 8.290 nan 0.000 0.491 147 S N -0.528 114.870 115.700 -0.503 0.000 2.558 147 S HA 0.663 5.131 4.470 -0.004 0.000 0.277 147 S C 0.135 174.721 174.600 -0.023 0.000 1.143 147 S CA 0.118 58.209 58.200 -0.182 0.000 0.865 147 S CB 1.089 64.222 63.200 -0.112 0.000 1.102 147 S HN 1.908 nan 8.310 nan 0.000 0.454 148 A N 3.168 126.013 122.820 0.043 0.000 2.547 148 A HA 0.435 4.752 4.320 -0.004 0.000 0.233 148 A C 0.454 177.965 177.584 -0.122 0.000 1.067 148 A CA 0.450 52.438 52.037 -0.080 0.000 0.763 148 A CB -0.039 18.787 19.000 -0.291 0.000 1.007 148 A HN 0.841 nan 8.150 nan 0.000 0.506 149 R N 0.418 120.829 120.500 -0.149 0.000 2.615 149 R HA 0.179 4.517 4.340 -0.004 0.000 0.270 149 R C 0.539 176.743 176.300 -0.160 0.000 1.081 149 R CA -0.372 55.666 56.100 -0.104 0.000 1.154 149 R CB 0.294 30.545 30.300 -0.081 0.000 1.063 149 R HN 0.803 nan 8.270 nan 0.000 0.519 150 D N 1.438 121.787 120.400 -0.085 0.000 2.204 150 D HA -0.309 4.329 4.640 -0.004 0.000 0.189 150 D C 1.718 177.928 176.300 -0.150 0.000 1.006 150 D CA 2.513 56.462 54.000 -0.085 0.000 0.855 150 D CB -0.375 40.400 40.800 -0.042 0.000 0.946 150 D HN 0.671 nan 8.370 nan 0.000 0.448 151 A N -0.058 122.670 122.820 -0.153 0.000 1.908 151 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 151 A C 2.416 179.823 177.584 -0.296 0.000 1.181 151 A CA 2.605 54.536 52.037 -0.176 0.000 0.627 151 A CB -0.950 17.966 19.000 -0.140 0.000 0.818 151 A HN 0.308 nan 8.150 nan 0.000 0.445 152 T N -0.829 113.472 114.554 -0.423 0.000 2.777 152 T HA -0.176 4.171 4.350 -0.004 0.000 0.266 152 T C 1.905 175.964 174.700 -1.069 0.000 1.040 152 T CA 1.512 63.149 62.100 -0.770 0.000 1.141 152 T CB -0.708 67.626 68.868 -0.890 0.000 0.868 152 T HN 0.575 nan 8.240 nan 0.000 0.444 153 C N 1.261 120.107 119.300 -0.757 0.000 2.413 153 C HA -0.033 4.425 4.460 -0.004 0.000 0.277 153 C C 2.904 177.783 174.990 -0.186 0.000 1.265 153 C CA 0.564 59.304 59.018 -0.462 0.000 1.752 153 C CB -1.001 26.580 27.740 -0.264 0.000 1.998 153 C HN 0.521 nan 8.230 nan 0.000 0.489 154 R N 0.022 120.406 120.500 -0.193 0.000 2.073 154 R HA -0.025 4.313 4.340 -0.004 0.000 0.229 154 R C 2.542 178.769 176.300 -0.120 0.000 1.120 154 R CA 0.784 56.820 56.100 -0.105 0.000 0.967 154 R CB -0.293 29.956 30.300 -0.085 0.000 0.862 154 R HN 0.528 nan 8.270 nan 0.000 0.436 155 R N -0.185 120.195 120.500 -0.200 0.000 2.117 155 R HA -0.180 4.158 4.340 -0.004 0.000 0.243 155 R C 1.355 177.653 176.300 -0.004 0.000 1.143 155 R CA 1.328 57.343 56.100 -0.142 0.000 0.968 155 R CB -0.103 30.056 30.300 -0.235 0.000 0.863 155 R HN 0.332 nan 8.270 nan 0.000 0.444 156 W N -0.478 120.732 121.300 -0.150 0.000 3.180 156 W HA 0.214 4.873 4.660 -0.002 0.000 0.254 156 W C 1.091 177.352 176.519 -0.430 0.000 1.318 156 W CA 0.771 57.980 57.345 -0.227 0.000 1.608 156 W CB -0.447 28.905 29.460 -0.180 0.000 1.124 156 W HN 0.376 nan 8.180 nan 0.000 0.694 157 G N 0.049 108.765 108.800 -0.141 0.000 2.132 157 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.234 157 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.234 157 G C 0.182 174.966 174.900 -0.194 0.000 0.989 157 G CA 0.059 45.057 45.100 -0.171 0.000 0.676 157 G HN 0.338 nan 8.290 nan 0.000 0.522 158 H N -0.978 118.152 119.070 0.100 0.000 2.570 158 H HA 0.567 5.121 4.556 -0.004 0.000 0.342 158 H C 1.823 177.183 175.328 0.054 0.000 1.245 158 H CA 0.084 56.193 56.048 0.103 0.000 1.318 158 H CB 1.505 31.348 29.762 0.136 0.000 1.694 158 H HN 0.393 nan 8.280 nan 0.000 0.592 159 V N -1.799 118.245 119.914 0.218 0.000 2.446 159 V HA 0.391 4.509 4.120 -0.004 0.000 0.244 159 V C 0.888 177.031 176.094 0.082 0.000 1.039 159 V CA 1.223 63.593 62.300 0.117 0.000 1.045 159 V CB -0.522 31.363 31.823 0.103 0.000 0.681 159 V HN 0.776 nan 8.190 nan 0.000 0.459 160 A N -1.553 121.326 122.820 0.098 0.000 2.608 160 A HA 0.845 5.163 4.320 -0.004 0.000 0.292 160 A C -0.271 177.366 177.584 0.089 0.000 1.066 160 A CA 0.002 52.079 52.037 0.066 0.000 0.676 160 A CB 0.945 19.980 19.000 0.058 0.000 1.277 160 A HN 0.940 nan 8.150 nan 0.000 0.413 161 G N -0.834 108.006 108.800 0.067 0.000 3.247 161 G HA2 0.675 4.633 3.960 -0.004 0.000 0.199 161 G HA3 0.675 4.633 3.960 -0.004 0.000 0.199 161 G C 1.106 176.122 174.900 0.193 0.000 1.172 161 G CA 0.517 45.684 45.100 0.111 0.000 0.844 161 G HN 1.758 nan 8.290 nan 0.000 0.619 162 A N -0.137 122.808 122.820 0.209 0.000 1.873 162 A HA -0.084 4.234 4.320 -0.004 0.000 0.218 162 A C 2.068 179.817 177.584 0.274 0.000 1.193 162 A CA 2.652 54.911 52.037 0.370 0.000 0.629 162 A CB -0.808 18.321 19.000 0.215 0.000 0.826 162 A HN 0.589 nan 8.150 nan 0.000 0.447 163 E N -0.775 119.509 120.200 0.140 0.000 2.077 163 E HA -0.100 4.248 4.350 -0.004 0.000 0.193 163 E C 2.121 178.757 176.600 0.060 0.000 0.989 163 E CA 1.768 58.224 56.400 0.092 0.000 0.800 163 E CB -0.523 29.207 29.700 0.049 0.000 0.746 163 E HN 0.613 nan 8.360 nan 0.000 0.452 164 T N 0.047 114.629 114.554 0.047 0.000 2.777 164 T HA -0.092 4.256 4.350 -0.004 0.000 0.266 164 T C 1.980 176.661 174.700 -0.032 0.000 1.040 164 T CA 1.087 63.194 62.100 0.012 0.000 1.141 164 T CB -0.183 68.695 68.868 0.017 0.000 0.868 164 T HN -0.027 nan 8.240 nan 0.000 0.444 165 V N 1.188 121.066 119.914 -0.059 0.000 2.453 165 V HA -0.048 4.070 4.120 -0.004 0.000 0.247 165 V C 2.349 178.252 176.094 -0.319 0.000 1.048 165 V CA 1.133 63.285 62.300 -0.246 0.000 1.049 165 V CB -0.544 31.017 31.823 -0.437 0.000 0.672 165 V HN 0.466 nan 8.190 nan 0.000 0.457 166 I N 0.178 120.658 120.570 -0.150 0.000 2.264 166 I HA -0.257 3.911 4.170 -0.004 0.000 0.248 166 I C 2.520 178.651 176.117 0.023 0.000 1.111 166 I CA 1.814 63.134 61.300 0.033 0.000 1.382 166 I CB -0.521 37.612 38.000 0.221 0.000 1.060 166 I HN 0.324 nan 8.210 nan 0.000 0.418 167 T N 1.092 115.644 114.554 -0.003 0.000 2.746 167 T HA -0.111 4.237 4.350 -0.004 0.000 0.267 167 T C 1.846 176.515 174.700 -0.052 0.000 1.039 167 T CA 1.166 63.262 62.100 -0.006 0.000 1.142 167 T CB -0.048 68.817 68.868 -0.004 0.000 0.866 167 T HN 0.118 nan 8.240 nan 0.000 0.444 168 I N 0.934 121.440 120.570 -0.106 0.000 2.286 168 I HA 0.033 4.201 4.170 -0.004 0.000 0.245 168 I C 2.305 178.307 176.117 -0.191 0.000 1.104 168 I CA 0.787 62.010 61.300 -0.129 0.000 1.397 168 I CB -1.525 36.394 38.000 -0.135 0.000 1.072 168 I HN 0.244 nan 8.210 nan 0.000 0.417 169 L N 0.311 121.342 121.223 -0.320 0.000 2.046 169 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 169 L C 2.453 179.104 176.870 -0.366 0.000 1.077 169 L CA 1.516 56.045 54.840 -0.518 0.000 0.747 169 L CB -0.877 40.534 42.059 -1.079 0.000 0.896 169 L HN 0.216 nan 8.230 nan 0.000 0.432 170 T N -0.977 113.482 114.554 -0.159 0.000 2.929 170 T HA -0.168 4.179 4.350 -0.004 0.000 0.271 170 T C 1.626 176.325 174.700 -0.001 0.000 1.085 170 T CA 0.980 63.106 62.100 0.044 0.000 1.125 170 T CB -0.169 68.780 68.868 0.134 0.000 0.874 170 T HN 0.402 nan 8.240 nan 0.000 0.494 171 E N 0.784 120.957 120.200 -0.045 0.000 2.153 171 E HA -0.053 4.295 4.350 -0.004 0.000 0.194 171 E C 2.162 178.738 176.600 -0.040 0.000 0.988 171 E CA 1.091 57.468 56.400 -0.037 0.000 0.811 171 E CB -0.044 29.627 29.700 -0.048 0.000 0.746 171 E HN 0.519 nan 8.360 nan 0.000 0.466 172 A N -0.232 122.548 122.820 -0.067 0.000 2.127 172 A HA 0.264 4.582 4.320 -0.004 0.000 0.204 172 A C 0.714 178.274 177.584 -0.040 0.000 1.243 172 A CA -0.065 51.937 52.037 -0.060 0.000 0.887 172 A CB 0.594 19.544 19.000 -0.085 0.000 0.933 172 A HN -0.000 nan 8.150 nan 0.000 0.479 173 L N -0.634 120.569 121.223 -0.033 0.000 2.309 173 L HA 0.459 4.797 4.340 -0.004 0.000 0.261 173 L C -0.699 176.264 176.870 0.156 0.000 1.021 173 L CA -0.862 54.001 54.840 0.038 0.000 0.823 173 L CB 2.229 44.284 42.059 -0.007 0.000 1.366 173 L HN -0.125 nan 8.230 nan 0.000 0.423 174 T N 0.707 115.361 114.554 0.167 0.000 2.743 174 T HA 0.115 4.463 4.350 -0.004 0.000 0.293 174 T C -0.152 174.668 174.700 0.200 0.000 0.945 174 T CA -0.252 61.940 62.100 0.153 0.000 1.030 174 T CB 0.767 69.678 68.868 0.071 0.000 0.912 174 T HN 0.435 nan 8.240 nan 0.000 0.483 175 E N 3.283 123.560 120.200 0.127 0.000 2.223 175 E HA 0.166 4.514 4.350 -0.004 0.000 0.282 175 E C 0.180 176.689 176.600 -0.151 0.000 1.046 175 E CA -0.276 55.978 56.400 -0.243 0.000 0.857 175 E CB 0.774 30.303 29.700 -0.285 0.000 1.055 175 E HN 0.359 nan 8.360 nan 0.000 0.409 176 V N 4.105 123.915 119.914 -0.172 0.000 2.949 176 V HA 0.103 4.220 4.120 -0.004 0.000 0.245 176 V C 0.596 176.638 176.094 -0.087 0.000 1.086 176 V CA 0.823 63.085 62.300 -0.062 0.000 1.097 176 V CB 0.168 32.011 31.823 0.034 0.000 0.762 176 V HN 0.745 nan 8.190 nan 0.000 0.470 177 E N -0.336 119.776 120.200 -0.147 0.000 2.388 177 E HA 0.502 4.850 4.350 -0.004 0.000 0.280 177 E C -1.064 175.453 176.600 -0.138 0.000 1.019 177 E CA -0.736 55.598 56.400 -0.110 0.000 0.806 177 E CB 1.970 31.625 29.700 -0.075 0.000 1.246 177 E HN 0.081 nan 8.360 nan 0.000 0.443 178 R N 2.339 122.786 120.500 -0.087 0.000 2.535 178 R HA 0.487 4.825 4.340 -0.004 0.000 0.274 178 R C -1.549 174.731 176.300 -0.033 0.000 1.090 178 R CA -0.601 55.460 56.100 -0.065 0.000 0.930 178 R CB 1.861 32.127 30.300 -0.057 0.000 1.223 178 R HN 0.384 nan 8.270 nan 0.000 0.441 179 V N 0.645 120.546 119.914 -0.022 0.000 2.962 179 V HA 0.642 4.760 4.120 -0.004 0.000 0.313 179 V C -1.193 174.901 176.094 0.001 0.000 1.099 179 V CA -0.976 61.316 62.300 -0.012 0.000 0.971 179 V CB 1.880 33.691 31.823 -0.020 0.000 1.028 179 V HN 0.783 nan 8.190 nan 0.000 0.430 180 Q N 2.091 121.897 119.800 0.011 0.000 2.333 180 Q HA 0.623 4.961 4.340 -0.004 0.000 0.268 180 Q C -1.275 174.751 176.000 0.044 0.000 1.007 180 Q CA -0.150 55.670 55.803 0.028 0.000 0.810 180 Q CB 1.457 30.211 28.738 0.026 0.000 1.264 180 Q HN 0.997 nan 8.270 nan 0.000 0.452 181 C N 4.287 123.632 119.300 0.074 0.000 2.329 181 C HA 0.621 5.078 4.460 -0.004 0.000 0.329 181 C C -0.441 174.719 174.990 0.284 0.000 1.275 181 C CA -0.545 58.553 59.018 0.134 0.000 1.726 181 C CB 0.607 28.372 27.740 0.041 0.000 2.291 181 C HN 0.831 nan 8.230 nan 0.000 0.514 182 Q N 1.008 120.962 119.800 0.256 0.000 2.377 182 Q HA 0.638 4.976 4.340 -0.004 0.000 0.271 182 Q C 0.258 176.387 176.000 0.215 0.000 1.077 182 Q CA -0.329 55.589 55.803 0.192 0.000 0.820 182 Q CB 2.744 31.521 28.738 0.064 0.000 1.347 182 Q HN 0.925 nan 8.270 nan 0.000 0.444 183 G N 0.305 109.073 108.800 -0.053 0.000 3.099 183 G HA2 0.105 4.062 3.960 -0.004 0.000 0.151 183 G HA3 0.105 4.062 3.960 -0.004 0.000 0.151 183 G C 0.195 175.041 174.900 -0.089 0.000 1.265 183 G CA 0.075 45.142 45.100 -0.053 0.000 0.981 183 G HN 0.515 nan 8.290 nan 0.000 0.601 184 Q N -0.385 119.353 119.800 -0.103 0.000 2.084 184 Q HA 0.239 4.577 4.340 -0.004 0.000 0.194 184 Q C 1.525 177.471 176.000 -0.089 0.000 0.969 184 Q CA 0.488 56.251 55.803 -0.066 0.000 0.829 184 Q CB -0.176 28.540 28.738 -0.036 0.000 0.904 184 Q HN 0.469 nan 8.270 nan 0.000 0.464 185 S N 0.443 116.072 115.700 -0.119 0.000 2.568 185 S HA 0.160 4.628 4.470 -0.004 0.000 0.282 185 S C 0.901 175.429 174.600 -0.119 0.000 1.338 185 S CA 0.068 58.209 58.200 -0.097 0.000 1.045 185 S CB 1.196 64.347 63.200 -0.081 0.000 0.873 185 S HN 0.470 nan 8.310 nan 0.000 0.516 186 A N 1.657 124.428 122.820 -0.081 0.000 2.131 186 A HA -0.132 4.186 4.320 -0.004 0.000 0.220 186 A C 1.551 179.070 177.584 -0.108 0.000 1.158 186 A CA 1.237 53.220 52.037 -0.090 0.000 0.665 186 A CB -0.389 18.568 19.000 -0.072 0.000 0.795 186 A HN 0.774 nan 8.150 nan 0.000 0.460 187 D N 0.172 120.534 120.400 -0.063 0.000 2.312 187 D HA -0.035 4.603 4.640 -0.004 0.000 0.211 187 D C 0.221 176.467 176.300 -0.091 0.000 0.964 187 D CA 0.610 54.625 54.000 0.025 0.000 0.877 187 D CB -0.032 40.885 40.800 0.195 0.000 0.924 187 D HN 0.613 nan 8.370 nan 0.000 0.515 188 E N 1.305 121.302 120.200 -0.338 0.000 2.026 188 E HA 0.164 4.512 4.350 -0.004 0.000 0.253 188 E C -0.687 175.580 176.600 -0.554 0.000 1.056 188 E CA -0.136 55.712 56.400 -0.919 0.000 0.927 188 E CB 0.532 29.410 29.700 -1.370 0.000 1.172 188 E HN -0.090 nan 8.360 nan 0.000 0.445 189 D N 2.727 123.024 120.400 -0.172 0.000 2.474 189 D HA 0.070 4.708 4.640 -0.004 0.000 0.234 189 D C -1.279 175.063 176.300 0.070 0.000 1.323 189 D CA -0.458 53.538 54.000 -0.006 0.000 0.915 189 D CB -0.021 40.731 40.800 -0.080 0.000 1.487 189 D HN 0.415 nan 8.370 nan 0.000 0.524 190 C N 2.115 121.528 119.300 0.188 0.000 2.614 190 C HA 0.864 5.322 4.460 -0.004 0.000 0.320 190 C C -0.414 174.610 174.990 0.057 0.000 1.200 190 C CA -0.848 58.236 59.018 0.110 0.000 1.700 190 C CB 0.803 28.631 27.740 0.147 0.000 2.275 190 C HN 0.484 nan 8.230 nan 0.000 0.492 191 L N 2.295 123.529 121.223 0.018 0.000 2.309 191 L HA 0.658 4.996 4.340 -0.004 0.000 0.282 191 L C -0.726 176.128 176.870 -0.026 0.000 1.036 191 L CA -0.451 54.402 54.840 0.022 0.000 0.806 191 L CB 1.445 43.547 42.059 0.072 0.000 1.220 191 L HN 0.589 nan 8.230 nan 0.000 0.429 192 L N 2.864 124.077 121.223 -0.017 0.000 2.365 192 L HA 0.817 5.155 4.340 -0.004 0.000 0.273 192 L C -0.235 176.648 176.870 0.021 0.000 1.000 192 L CA -0.119 54.697 54.840 -0.040 0.000 0.819 192 L CB 1.952 43.969 42.059 -0.070 0.000 1.284 192 L HN 0.672 nan 8.230 nan 0.000 0.418 193 A N 2.880 125.757 122.820 0.096 0.000 2.422 193 A HA 0.849 5.167 4.320 -0.004 0.000 0.302 193 A C -0.970 176.598 177.584 -0.025 0.000 1.041 193 A CA -0.677 51.361 52.037 0.001 0.000 0.708 193 A CB 1.561 20.590 19.000 0.048 0.000 1.257 193 A HN 0.654 nan 8.150 nan 0.000 0.414 194 R N 1.559 121.934 120.500 -0.208 0.000 2.393 194 R HA 0.720 5.058 4.340 -0.004 0.000 0.310 194 R C -1.832 174.307 176.300 -0.269 0.000 0.968 194 R CA -0.290 55.760 56.100 -0.083 0.000 0.867 194 R CB 0.728 31.016 30.300 -0.020 0.000 1.124 194 R HN 0.581 nan 8.270 nan 0.000 0.450 195 F N 2.022 122.062 119.950 0.150 0.000 2.563 195 F HA 0.504 5.029 4.527 -0.004 0.000 0.316 195 F C 0.174 176.002 175.800 0.047 0.000 1.076 195 F CA -0.903 57.153 58.000 0.092 0.000 0.921 195 F CB 1.907 40.933 39.000 0.044 0.000 1.209 195 F HN 0.305 nan 8.300 nan 0.000 0.462 196 R N 1.840 122.409 120.500 0.114 0.000 2.445 196 R HA 0.377 4.715 4.340 -0.004 0.000 0.308 196 R C -0.930 175.315 176.300 -0.092 0.000 0.961 196 R CA -0.805 55.158 56.100 -0.229 0.000 0.862 196 R CB 0.998 31.150 30.300 -0.246 0.000 1.144 196 R HN 0.657 nan 8.270 nan 0.000 0.447 197 N N 5.322 123.944 118.700 -0.130 0.000 2.475 197 N HA 0.148 4.886 4.740 -0.004 0.000 0.267 197 N C -2.259 173.217 175.510 -0.056 0.000 1.169 197 N CA -1.510 51.503 53.050 -0.061 0.000 0.947 197 N CB 0.900 39.359 38.487 -0.047 0.000 1.061 197 N HN 0.383 nan 8.380 nan 0.000 0.466 198 P HA 0.010 nan 4.420 nan 0.000 0.270 198 P C 0.291 177.577 177.300 -0.023 0.000 1.227 198 P CA -0.019 63.068 63.100 -0.022 0.000 0.788 198 P CB 0.781 32.475 31.700 -0.011 0.000 0.926 199 E N 0.439 120.629 120.200 -0.017 0.000 2.072 199 E HA -0.127 4.220 4.350 -0.004 0.000 0.191 199 E C 1.011 177.603 176.600 -0.014 0.000 0.985 199 E CA 0.979 57.370 56.400 -0.014 0.000 0.801 199 E CB -0.135 29.559 29.700 -0.009 0.000 0.750 199 E HN 0.444 nan 8.360 nan 0.000 0.452 200 R N 1.957 122.450 120.500 -0.012 0.000 2.296 200 R HA 0.095 4.433 4.340 -0.004 0.000 0.323 200 R C -0.085 176.207 176.300 -0.014 0.000 1.067 200 R CA 0.037 56.130 56.100 -0.012 0.000 0.946 200 R CB 0.565 30.859 30.300 -0.010 0.000 0.991 200 R HN -0.140 nan 8.270 nan 0.000 0.448 201 S N 1.923 117.614 115.700 -0.016 0.000 2.546 201 S HA -0.065 4.403 4.470 -0.004 0.000 0.290 201 S C 1.394 175.983 174.600 -0.017 0.000 1.290 201 S CA 0.274 58.464 58.200 -0.017 0.000 1.069 201 S CB 0.674 63.862 63.200 -0.018 0.000 0.846 201 S HN 0.781 nan 8.310 nan 0.000 0.495 202 S N 5.130 120.818 115.700 -0.020 0.000 2.501 202 S HA 0.210 4.677 4.470 -0.004 0.000 0.220 202 S C 0.810 175.397 174.600 -0.021 0.000 0.997 202 S CA -0.266 57.922 58.200 -0.020 0.000 0.919 202 S CB -0.261 62.925 63.200 -0.024 0.000 0.778 202 S HN 0.668 nan 8.310 nan 0.000 0.523 203 I N 0.000 120.557 120.570 -0.022 0.000 2.984 203 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 203 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 203 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494