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 2vpp_1_B DATA FIRST_RESID 20 DATA SEQUENCE PFTVLIEGNI GSGKTTYLNH FEKYKNDICL LTEPVEKWRN VNGVNLLELM DATA SEQUENCE YKDPKKWAMP FQSYVTLTML QSHTAPTNKK LKIMERSIFS ARYCFVENMR DATA SEQUENCE RNGSLEQGMY NTLEEWYKFI EESIHVQADL IIYLRTSPEV AYERIRQRXX DATA SEQUENCE SEESCVPLKY LQELHELHED WLIHQRRPXX XKVLVLD 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.380 177.300 0.134 0.000 1.155 20 P CA 0.000 63.167 63.100 0.112 0.000 0.800 20 P CB 0.000 31.756 31.700 0.094 0.000 0.726 21 F N 1.376 121.352 119.950 0.043 0.000 2.543 21 F HA 0.395 4.922 4.527 -0.000 0.000 0.375 21 F C 0.189 176.014 175.800 0.042 0.000 1.075 21 F CA 1.216 59.242 58.000 0.043 0.000 1.225 21 F CB 0.649 39.670 39.000 0.035 0.000 1.099 21 F HN 0.146 nan 8.300 nan 0.000 0.561 22 T N 5.871 120.269 114.554 -0.261 0.000 2.792 22 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 22 T C -0.841 173.805 174.700 -0.090 0.000 0.990 22 T CA -0.608 61.441 62.100 -0.086 0.000 0.960 22 T CB 1.383 70.237 68.868 -0.024 0.000 0.939 22 T HN 0.268 nan 8.240 nan 0.000 0.439 23 V N 5.121 125.046 119.914 0.019 0.000 2.448 23 V HA 0.498 4.617 4.120 -0.000 0.000 0.295 23 V C -0.466 175.654 176.094 0.043 0.000 1.025 23 V CA -0.863 61.461 62.300 0.041 0.000 0.859 23 V CB 1.433 33.294 31.823 0.063 0.000 0.988 23 V HN 0.718 nan 8.190 nan 0.000 0.431 24 L N 5.640 126.908 121.223 0.075 0.000 2.296 24 L HA 0.584 4.923 4.340 -0.000 0.000 0.286 24 L C -0.632 176.309 176.870 0.118 0.000 1.023 24 L CA -0.678 54.233 54.840 0.118 0.000 0.812 24 L CB 1.516 43.702 42.059 0.211 0.000 1.223 24 L HN 0.359 nan 8.230 nan 0.000 0.421 25 I N 3.188 123.834 120.570 0.126 0.000 2.312 25 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 25 I C 0.321 176.557 176.117 0.198 0.000 1.031 25 I CA -0.190 61.199 61.300 0.149 0.000 1.293 25 I CB 0.555 38.655 38.000 0.168 0.000 1.403 25 I HN 0.621 nan 8.210 nan 0.000 0.484 26 E N 4.066 124.396 120.200 0.217 0.000 2.281 26 E HA 0.877 5.227 4.350 -0.000 0.000 0.262 26 E C 0.045 176.834 176.600 0.314 0.000 0.933 26 E CA -0.776 55.815 56.400 0.317 0.000 0.809 26 E CB 2.984 32.866 29.700 0.304 0.000 1.242 26 E HN 0.776 nan 8.360 nan 0.000 0.418 27 G N 1.030 109.994 108.800 0.273 0.000 2.339 27 G HA2 0.002 3.962 3.960 -0.000 0.000 0.302 27 G HA3 0.002 3.962 3.960 -0.000 0.000 0.302 27 G C -0.888 173.936 174.900 -0.127 0.000 1.425 27 G CA -0.966 44.177 45.100 0.072 0.000 0.899 27 G HN 0.318 nan 8.290 nan 0.000 0.619 28 N N -0.691 117.917 118.700 -0.153 0.000 2.326 28 N HA 0.269 5.009 4.740 -0.000 0.000 0.239 28 N C 1.067 176.683 175.510 0.176 0.000 1.301 28 N CA -0.431 52.610 53.050 -0.015 0.000 0.909 28 N CB 0.242 38.761 38.487 0.053 0.000 1.156 28 N HN 0.492 nan 8.380 nan 0.000 0.462 29 I N 0.640 121.385 120.570 0.291 0.000 2.752 29 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 29 I C 1.550 177.767 176.117 0.167 0.000 1.197 29 I CA 0.648 62.114 61.300 0.278 0.000 1.432 29 I CB -0.313 37.894 38.000 0.345 0.000 1.359 29 I HN 0.757 nan 8.210 nan 0.000 0.571 30 G N 4.146 113.020 108.800 0.123 0.000 2.147 30 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 30 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 30 G C 0.750 175.685 174.900 0.059 0.000 1.005 30 G CA 0.507 45.650 45.100 0.073 0.000 0.713 30 G HN 0.829 nan 8.290 nan 0.000 0.515 31 S N -1.051 114.688 115.700 0.065 0.000 2.575 31 S HA 0.445 4.915 4.470 -0.000 0.000 0.215 31 S C 1.989 176.597 174.600 0.014 0.000 0.966 31 S CA 1.120 59.337 58.200 0.029 0.000 0.911 31 S CB 0.500 63.714 63.200 0.024 0.000 0.780 31 S HN 2.304 nan 8.310 nan 0.000 0.514 32 G N 1.518 110.341 108.800 0.038 0.000 2.159 32 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.227 32 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.227 32 G C 0.724 175.670 174.900 0.077 0.000 0.986 32 G CA 0.248 45.372 45.100 0.041 0.000 0.651 32 G HN 0.500 nan 8.290 nan 0.000 0.523 33 K N -0.225 120.231 120.400 0.094 0.000 2.057 33 K HA -0.034 4.285 4.320 -0.000 0.000 0.207 33 K C 2.526 179.217 176.600 0.150 0.000 1.049 33 K CA 1.727 58.102 56.287 0.148 0.000 0.931 33 K CB -0.301 32.286 32.500 0.145 0.000 0.714 33 K HN 0.318 nan 8.250 nan 0.000 0.440 34 T N 0.828 115.437 114.554 0.092 0.000 2.788 34 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 34 T C 1.929 176.641 174.700 0.020 0.000 1.044 34 T CA 1.729 63.861 62.100 0.053 0.000 1.139 34 T CB -0.284 68.604 68.868 0.034 0.000 0.867 34 T HN 0.280 nan 8.240 nan 0.000 0.454 35 T N 0.824 115.385 114.554 0.011 0.000 2.737 35 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 35 T C 1.621 176.206 174.700 -0.192 0.000 1.038 35 T CA 1.071 63.131 62.100 -0.066 0.000 1.144 35 T CB -0.526 68.325 68.868 -0.028 0.000 0.866 35 T HN 0.426 nan 8.240 nan 0.000 0.434 36 Y N 1.608 121.799 120.300 -0.183 0.000 2.207 36 Y HA -0.079 4.470 4.550 -0.000 0.000 0.287 36 Y C 1.933 177.813 175.900 -0.034 0.000 1.156 36 Y CA 1.089 59.096 58.100 -0.155 0.000 1.182 36 Y CB -0.442 38.047 38.460 0.048 0.000 0.979 36 Y HN 0.152 nan 8.280 nan 0.000 0.521 37 L N -0.420 120.841 121.223 0.063 0.000 2.240 37 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 37 L C 1.819 178.733 176.870 0.074 0.000 1.106 37 L CA 1.106 56.027 54.840 0.135 0.000 0.793 37 L CB -0.545 41.583 42.059 0.116 0.000 0.927 37 L HN 0.296 nan 8.230 nan 0.000 0.446 38 N N -0.910 117.756 118.700 -0.056 0.000 2.272 38 N HA -0.212 4.528 4.740 -0.000 0.000 0.185 38 N C 1.651 177.144 175.510 -0.028 0.000 1.014 38 N CA 0.689 53.709 53.050 -0.050 0.000 0.870 38 N CB -0.057 38.382 38.487 -0.079 0.000 0.975 38 N HN 0.351 nan 8.380 nan 0.000 0.433 39 H N 0.101 119.075 119.070 -0.160 0.000 2.352 39 H HA -0.104 4.451 4.556 -0.000 0.000 0.299 39 H C 1.304 176.403 175.328 -0.382 0.000 1.097 39 H CA 1.000 56.835 56.048 -0.356 0.000 1.311 39 H CB -0.572 28.781 29.762 -0.682 0.000 1.377 39 H HN 0.327 nan 8.280 nan 0.000 0.504 40 F N 1.057 120.970 119.950 -0.062 0.000 2.811 40 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 40 F C 1.881 177.718 175.800 0.062 0.000 1.151 40 F CA 0.147 58.090 58.000 -0.095 0.000 1.412 40 F CB 0.183 39.075 39.000 -0.182 0.000 1.113 40 F HN 0.040 nan 8.300 nan 0.000 0.579 41 E N 1.114 121.427 120.200 0.189 0.000 2.516 41 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 41 E C 1.584 178.271 176.600 0.146 0.000 1.069 41 E CA 0.604 57.089 56.400 0.142 0.000 0.876 41 E CB -0.144 29.606 29.700 0.084 0.000 0.843 41 E HN 0.615 nan 8.360 nan 0.000 0.530 42 K N -1.426 119.105 120.400 0.218 0.000 2.374 42 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 42 K C 0.563 177.241 176.600 0.129 0.000 1.040 42 K CA -0.102 56.272 56.287 0.145 0.000 1.085 42 K CB 0.170 32.720 32.500 0.083 0.000 0.873 42 K HN -0.070 nan 8.250 nan 0.000 0.539 43 Y N 2.110 122.445 120.300 0.059 0.000 2.583 43 Y HA 0.295 4.845 4.550 -0.000 0.000 0.294 43 Y C 0.869 176.808 175.900 0.065 0.000 1.170 43 Y CA -0.511 57.632 58.100 0.072 0.000 1.265 43 Y CB 0.419 38.957 38.460 0.130 0.000 1.119 43 Y HN -0.047 nan 8.280 nan 0.000 0.522 44 K N 0.414 120.913 120.400 0.165 0.000 2.643 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 44 K C 0.438 177.080 176.600 0.071 0.000 1.027 44 K CA 0.396 56.748 56.287 0.109 0.000 1.033 44 K CB 0.060 32.608 32.500 0.079 0.000 0.827 44 K HN 0.306 nan 8.250 nan 0.000 0.500 45 N N -0.297 118.442 118.700 0.065 0.000 2.143 45 N HA 0.012 4.752 4.740 -0.000 0.000 0.222 45 N C -0.022 175.517 175.510 0.049 0.000 1.264 45 N CA 0.180 53.254 53.050 0.041 0.000 0.897 45 N CB 0.971 39.468 38.487 0.016 0.000 1.092 45 N HN 0.080 nan 8.380 nan 0.000 0.516 46 D N 0.013 120.462 120.400 0.082 0.000 2.479 46 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 46 D C -0.045 176.321 176.300 0.110 0.000 1.104 46 D CA 0.254 54.310 54.000 0.094 0.000 0.849 46 D CB 1.914 42.785 40.800 0.120 0.000 1.072 46 D HN 0.121 nan 8.370 nan 0.000 0.502 47 I N 0.686 121.330 120.570 0.123 0.000 2.533 47 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 47 I C -0.492 175.668 176.117 0.072 0.000 1.056 47 I CA -0.710 60.653 61.300 0.105 0.000 1.057 47 I CB 2.974 41.055 38.000 0.136 0.000 1.240 47 I HN -0.130 nan 8.210 nan 0.000 0.423 48 C N 7.865 127.193 119.300 0.047 0.000 2.540 48 C HA 0.308 4.768 4.460 -0.000 0.000 0.377 48 C C 0.007 174.999 174.990 0.004 0.000 1.274 48 C CA -0.370 58.664 59.018 0.026 0.000 1.718 48 C CB -0.808 26.946 27.740 0.022 0.000 2.391 48 C HN 0.570 nan 8.230 nan 0.000 0.565 49 L N 8.489 129.715 121.223 0.005 0.000 2.283 49 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 49 L C -0.855 175.999 176.870 -0.027 0.000 1.033 49 L CA -0.088 54.743 54.840 -0.014 0.000 0.848 49 L CB 0.803 42.878 42.059 0.026 0.000 1.226 49 L HN 0.721 nan 8.230 nan 0.000 0.429 50 L N 4.749 125.943 121.223 -0.049 0.000 2.297 50 L HA 0.311 4.651 4.340 -0.000 0.000 0.277 50 L C 0.381 177.208 176.870 -0.072 0.000 1.040 50 L CA -0.149 54.652 54.840 -0.065 0.000 0.867 50 L CB 1.563 43.572 42.059 -0.082 0.000 1.244 50 L HN 0.505 nan 8.230 nan 0.000 0.433 51 T N 2.030 116.541 114.554 -0.071 0.000 2.897 51 T HA 0.074 4.424 4.350 -0.000 0.000 0.294 51 T C 0.231 174.852 174.700 -0.131 0.000 1.004 51 T CA -0.336 61.720 62.100 -0.073 0.000 1.106 51 T CB 0.982 69.817 68.868 -0.056 0.000 0.949 51 T HN 0.451 nan 8.240 nan 0.000 0.520 52 E N 3.904 124.024 120.200 -0.133 0.000 2.694 52 E HA -0.042 4.308 4.350 -0.000 0.000 0.250 52 E C -1.718 174.604 176.600 -0.463 0.000 0.963 52 E CA -0.994 55.260 56.400 -0.243 0.000 0.949 52 E CB 0.497 30.098 29.700 -0.165 0.000 0.911 52 E HN 0.283 nan 8.360 nan 0.000 0.500 53 P HA 0.005 nan 4.420 nan 0.000 0.228 53 P C 0.644 177.182 177.300 -1.270 0.000 1.748 53 P CA 0.109 62.766 63.100 -0.739 0.000 0.909 53 P CB 0.041 31.415 31.700 -0.543 0.000 1.882 54 V N 0.035 119.341 119.914 -1.013 0.000 2.490 54 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 54 V C 2.458 178.389 176.094 -0.271 0.000 1.061 54 V CA 1.641 63.528 62.300 -0.689 0.000 1.064 54 V CB -0.840 30.826 31.823 -0.261 0.000 0.670 54 V HN 0.232 nan 8.190 nan 0.000 0.461 55 E N 0.520 120.579 120.200 -0.235 0.000 2.106 55 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 55 E C 2.234 178.820 176.600 -0.022 0.000 0.984 55 E CA 0.925 57.272 56.400 -0.087 0.000 0.806 55 E CB -0.211 29.441 29.700 -0.079 0.000 0.750 55 E HN 0.605 nan 8.360 nan 0.000 0.458 56 K N -0.113 120.248 120.400 -0.064 0.000 2.032 56 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 56 K C 2.020 178.856 176.600 0.392 0.000 1.048 56 K CA 1.361 57.723 56.287 0.126 0.000 0.927 56 K CB -0.176 32.379 32.500 0.091 0.000 0.712 56 K HN 0.194 nan 8.250 nan 0.000 0.441 57 W N 1.212 122.653 121.300 0.236 0.000 2.402 57 W HA -0.034 4.625 4.660 -0.000 0.000 0.286 57 W C 1.781 178.404 176.519 0.174 0.000 1.221 57 W CA 0.505 58.030 57.345 0.301 0.000 1.257 57 W CB -0.655 28.996 29.460 0.318 0.000 1.120 57 W HN 0.095 nan 8.180 nan 0.000 0.551 58 R N -0.428 120.252 120.500 0.300 0.000 2.236 58 R HA -0.027 4.313 4.340 -0.000 0.000 0.208 58 R C 0.440 176.789 176.300 0.082 0.000 1.036 58 R CA 0.649 56.841 56.100 0.153 0.000 1.001 58 R CB -0.329 30.028 30.300 0.095 0.000 0.896 58 R HN 0.127 nan 8.270 nan 0.000 0.464 59 N N 0.425 119.180 118.700 0.092 0.000 2.750 59 N HA 0.117 4.857 4.740 -0.000 0.000 0.253 59 N C -1.463 174.062 175.510 0.024 0.000 1.408 59 N CA -0.228 52.845 53.050 0.038 0.000 0.780 59 N CB 1.279 39.784 38.487 0.029 0.000 1.191 59 N HN -0.176 nan 8.380 nan 0.000 0.511 60 V N 2.851 122.739 119.914 -0.044 0.000 2.258 60 V HA 0.211 4.331 4.120 -0.000 0.000 0.258 60 V C 0.413 176.445 176.094 -0.103 0.000 1.121 60 V CA -0.788 61.421 62.300 -0.152 0.000 0.942 60 V CB 0.071 31.656 31.823 -0.397 0.000 1.170 60 V HN 0.685 nan 8.190 nan 0.000 0.487 61 N N 4.256 122.923 118.700 -0.055 0.000 2.699 61 N HA -0.244 4.496 4.740 -0.000 0.000 0.256 61 N C 1.281 176.770 175.510 -0.035 0.000 0.993 61 N CA 1.372 54.401 53.050 -0.035 0.000 0.759 61 N CB -0.826 37.641 38.487 -0.033 0.000 0.906 61 N HN 1.309 nan 8.380 nan 0.000 0.541 62 G N -3.014 105.767 108.800 -0.033 0.000 2.194 62 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.236 62 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.236 62 G C -0.043 174.826 174.900 -0.051 0.000 0.987 62 G CA 0.165 45.245 45.100 -0.034 0.000 0.635 62 G HN 0.423 nan 8.290 nan 0.000 0.520 63 V N 1.542 121.414 119.914 -0.070 0.000 2.435 63 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 63 V C 0.068 176.101 176.094 -0.102 0.000 1.030 63 V CA -0.978 61.255 62.300 -0.111 0.000 0.881 63 V CB 1.745 33.486 31.823 -0.137 0.000 0.983 63 V HN 0.323 nan 8.190 nan 0.000 0.445 64 N N 4.528 123.156 118.700 -0.121 0.000 2.645 64 N HA 0.281 5.020 4.740 -0.000 0.000 0.233 64 N C 0.700 176.128 175.510 -0.136 0.000 1.058 64 N CA -0.102 52.905 53.050 -0.071 0.000 0.942 64 N CB 0.925 39.378 38.487 -0.057 0.000 1.210 64 N HN 0.688 nan 8.380 nan 0.000 0.512 65 L N 2.282 123.478 121.223 -0.046 0.000 2.141 65 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 65 L C 1.940 178.754 176.870 -0.094 0.000 1.094 65 L CA 0.540 55.353 54.840 -0.044 0.000 0.763 65 L CB -0.144 42.034 42.059 0.199 0.000 0.908 65 L HN 0.446 nan 8.230 nan 0.000 0.437 66 L N 0.303 121.525 121.223 -0.002 0.000 2.017 66 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 66 L C 2.454 179.188 176.870 -0.227 0.000 1.073 66 L CA 1.981 56.676 54.840 -0.242 0.000 0.745 66 L CB -0.534 41.622 42.059 0.161 0.000 0.894 66 L HN 0.295 nan 8.230 nan 0.000 0.432 67 E N -0.555 119.588 120.200 -0.095 0.000 2.051 67 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 67 E C 2.220 178.725 176.600 -0.158 0.000 0.991 67 E CA 1.635 57.993 56.400 -0.069 0.000 0.799 67 E CB -0.295 29.362 29.700 -0.072 0.000 0.748 67 E HN 0.597 nan 8.360 nan 0.000 0.449 68 L N 0.651 121.682 121.223 -0.319 0.000 2.046 68 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 68 L C 2.899 179.609 176.870 -0.267 0.000 1.077 68 L CA 1.222 55.759 54.840 -0.504 0.000 0.747 68 L CB -0.529 40.807 42.059 -1.205 0.000 0.896 68 L HN 0.398 nan 8.230 nan 0.000 0.432 69 M N -0.667 118.770 119.600 -0.273 0.000 2.080 69 M HA -0.276 4.204 4.480 -0.000 0.000 0.260 69 M C 2.364 178.528 176.300 -0.226 0.000 1.068 69 M CA 2.097 57.250 55.300 -0.244 0.000 1.109 69 M CB -0.654 31.534 32.600 -0.687 0.000 1.342 69 M HN 0.174 nan 8.290 nan 0.000 0.405 70 Y N 0.360 120.536 120.300 -0.207 0.000 2.224 70 Y HA -0.284 4.266 4.550 -0.000 0.000 0.289 70 Y C 2.670 178.512 175.900 -0.097 0.000 1.146 70 Y CA 1.878 59.883 58.100 -0.158 0.000 1.182 70 Y CB -0.262 38.101 38.460 -0.161 0.000 0.983 70 Y HN 0.324 nan 8.280 nan 0.000 0.524 71 K N -0.067 120.373 120.400 0.066 0.000 2.057 71 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 71 K C -0.020 176.625 176.600 0.073 0.000 1.050 71 K CA 1.856 58.169 56.287 0.044 0.000 0.935 71 K CB 0.194 32.695 32.500 0.001 0.000 0.715 71 K HN -0.007 nan 8.250 nan 0.000 0.439 72 D N -0.707 119.765 120.400 0.119 0.000 2.517 72 D HA 0.218 4.857 4.640 -0.000 0.000 0.263 72 D C -2.310 174.098 176.300 0.180 0.000 1.233 72 D CA -2.170 51.934 54.000 0.174 0.000 0.849 72 D CB 1.410 42.373 40.800 0.272 0.000 1.261 72 D HN -0.077 nan 8.370 nan 0.000 0.516 73 P HA -0.118 nan 4.420 nan 0.000 0.216 73 P C 1.233 178.579 177.300 0.077 0.000 1.150 73 P CA 1.012 64.159 63.100 0.077 0.000 0.837 73 P CB 0.403 32.136 31.700 0.056 0.000 0.786 74 K N -0.242 120.192 120.400 0.057 0.000 2.209 74 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 74 K C 2.104 178.688 176.600 -0.027 0.000 1.048 74 K CA 1.134 57.435 56.287 0.025 0.000 0.940 74 K CB -0.162 32.350 32.500 0.020 0.000 0.729 74 K HN 0.172 nan 8.250 nan 0.000 0.451 75 K N -0.454 119.916 120.400 -0.051 0.000 2.128 75 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 75 K C 1.193 177.561 176.600 -0.387 0.000 1.050 75 K CA 0.775 56.903 56.287 -0.265 0.000 0.966 75 K CB 0.157 32.453 32.500 -0.339 0.000 0.759 75 K HN 0.120 nan 8.250 nan 0.000 0.454 76 W N -0.103 121.193 121.300 -0.007 0.000 3.103 76 W HA 0.326 4.986 4.660 -0.000 0.000 0.325 76 W C 1.736 178.269 176.519 0.022 0.000 1.170 76 W CA 0.044 57.386 57.345 -0.005 0.000 1.712 76 W CB 0.431 29.870 29.460 -0.035 0.000 1.068 76 W HN 0.110 nan 8.180 nan 0.000 0.592 77 A N 0.689 123.618 122.820 0.181 0.000 1.908 77 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 77 A C 1.896 179.586 177.584 0.177 0.000 1.181 77 A CA 2.161 54.302 52.037 0.174 0.000 0.627 77 A CB -0.650 18.428 19.000 0.131 0.000 0.818 77 A HN 0.272 nan 8.150 nan 0.000 0.445 78 M N 0.725 120.385 119.600 0.100 0.000 2.066 78 M HA -0.046 4.433 4.480 -0.000 0.000 0.259 78 M C -0.873 175.452 176.300 0.040 0.000 1.074 78 M CA 2.382 57.711 55.300 0.049 0.000 1.114 78 M CB -1.062 31.539 32.600 0.001 0.000 1.306 78 M HN 0.222 nan 8.290 nan 0.000 0.411 79 P HA -0.154 nan 4.420 nan 0.000 0.218 79 P C 1.744 179.119 177.300 0.125 0.000 1.149 79 P CA 1.384 64.535 63.100 0.085 0.000 0.817 79 P CB -0.594 31.190 31.700 0.141 0.000 0.785 80 F N 1.699 121.680 119.950 0.051 0.000 2.075 80 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 80 F C 2.322 178.020 175.800 -0.169 0.000 1.113 80 F CA 1.721 59.691 58.000 -0.050 0.000 1.218 80 F CB -0.905 38.045 39.000 -0.083 0.000 0.984 80 F HN -0.226 nan 8.300 nan 0.000 0.472 81 Q N 0.083 119.734 119.800 -0.249 0.000 2.124 81 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 81 Q C 2.578 178.367 176.000 -0.352 0.000 0.977 81 Q CA 1.563 57.148 55.803 -0.362 0.000 0.850 81 Q CB -1.070 27.628 28.738 -0.067 0.000 0.901 81 Q HN 0.524 nan 8.270 nan 0.000 0.429 82 S N -0.163 115.384 115.700 -0.256 0.000 2.370 82 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 82 S C 1.885 176.305 174.600 -0.300 0.000 1.033 82 S CA 1.073 59.089 58.200 -0.307 0.000 1.011 82 S CB -0.282 62.776 63.200 -0.236 0.000 0.852 82 S HN 0.454 nan 8.310 nan 0.000 0.457 83 Y N 1.880 121.953 120.300 -0.379 0.000 2.242 83 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 83 Y C 2.292 177.935 175.900 -0.428 0.000 1.137 83 Y CA 1.173 59.067 58.100 -0.344 0.000 1.181 83 Y CB -0.710 37.600 38.460 -0.250 0.000 0.989 83 Y HN 0.126 nan 8.280 nan 0.000 0.527 84 V N -0.452 118.975 119.914 -0.812 0.000 2.287 84 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 84 V C 2.288 178.126 176.094 -0.427 0.000 1.053 84 V CA 2.549 64.331 62.300 -0.863 0.000 1.027 84 V CB -1.179 29.929 31.823 -1.192 0.000 0.646 84 V HN 0.452 nan 8.190 nan 0.000 0.447 85 T N 0.344 114.679 114.554 -0.365 0.000 2.684 85 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 85 T C 1.855 176.408 174.700 -0.245 0.000 1.036 85 T CA 2.048 64.007 62.100 -0.235 0.000 1.148 85 T CB -0.383 68.289 68.868 -0.327 0.000 0.863 85 T HN 0.322 nan 8.240 nan 0.000 0.436 86 L N 1.609 122.632 121.223 -0.333 0.000 1.994 86 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 86 L C 2.767 179.488 176.870 -0.248 0.000 1.071 86 L CA 2.434 57.099 54.840 -0.292 0.000 0.745 86 L CB -1.378 40.509 42.059 -0.288 0.000 0.892 86 L HN 0.449 nan 8.230 nan 0.000 0.431 87 T N -3.311 111.037 114.554 -0.343 0.000 2.720 87 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 87 T C 1.898 176.533 174.700 -0.109 0.000 1.037 87 T CA 1.648 63.614 62.100 -0.224 0.000 1.144 87 T CB -0.478 68.306 68.868 -0.139 0.000 0.864 87 T HN 0.219 nan 8.240 nan 0.000 0.444 88 M N 0.843 120.399 119.600 -0.073 0.000 2.086 88 M HA 0.168 4.648 4.480 -0.000 0.000 0.261 88 M C 2.353 178.673 176.300 0.034 0.000 1.067 88 M CA 0.966 56.243 55.300 -0.038 0.000 1.116 88 M CB -1.588 31.019 32.600 0.012 0.000 1.348 88 M HN 0.319 nan 8.290 nan 0.000 0.407 89 L N 0.826 122.064 121.223 0.025 0.000 2.042 89 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 89 L C 2.330 179.214 176.870 0.023 0.000 1.076 89 L CA 1.931 56.794 54.840 0.039 0.000 0.749 89 L CB -0.819 41.220 42.059 -0.033 0.000 0.893 89 L HN 0.375 nan 8.230 nan 0.000 0.432 90 Q N -1.095 118.687 119.800 -0.031 0.000 2.061 90 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 90 Q C 2.271 178.252 176.000 -0.031 0.000 0.984 90 Q CA 2.171 57.955 55.803 -0.032 0.000 0.846 90 Q CB -0.257 28.447 28.738 -0.057 0.000 0.902 90 Q HN 0.548 nan 8.270 nan 0.000 0.421 91 S N -0.303 115.354 115.700 -0.073 0.000 2.356 91 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 91 S C 1.692 176.234 174.600 -0.097 0.000 1.032 91 S CA 0.880 59.011 58.200 -0.115 0.000 1.005 91 S CB -0.333 62.752 63.200 -0.191 0.000 0.867 91 S HN 0.420 nan 8.310 nan 0.000 0.449 92 H N 1.108 120.155 119.070 -0.039 0.000 2.422 92 H HA -0.065 4.490 4.556 -0.000 0.000 0.298 92 H C 2.407 177.723 175.328 -0.020 0.000 1.098 92 H CA 1.871 57.899 56.048 -0.033 0.000 1.315 92 H CB -0.427 29.295 29.762 -0.066 0.000 1.382 92 H HN 0.591 nan 8.280 nan 0.000 0.523 93 T N -2.455 112.158 114.554 0.098 0.000 3.001 93 T HA 0.435 4.785 4.350 -0.000 0.000 0.251 93 T C 1.084 175.805 174.700 0.036 0.000 1.040 93 T CA 0.233 62.368 62.100 0.058 0.000 0.985 93 T CB 0.046 68.939 68.868 0.040 0.000 1.011 93 T HN 0.337 nan 8.240 nan 0.000 0.509 94 A N 3.579 126.412 122.820 0.022 0.000 2.587 94 A HA 0.437 4.757 4.320 -0.000 0.000 0.235 94 A C -2.153 175.443 177.584 0.019 0.000 1.044 94 A CA -0.750 51.294 52.037 0.012 0.000 0.754 94 A CB -0.481 18.516 19.000 -0.004 0.000 0.968 94 A HN 0.374 nan 8.150 nan 0.000 0.509 95 P HA 0.486 nan 4.420 nan 0.000 0.278 95 P C -0.322 176.992 177.300 0.023 0.000 1.238 95 P CA -0.101 63.013 63.100 0.023 0.000 0.794 95 P CB 1.373 33.085 31.700 0.021 0.000 0.955 96 T N 1.122 115.693 114.554 0.029 0.000 2.956 96 T HA 0.270 4.620 4.350 -0.000 0.000 0.312 96 T C 0.670 175.391 174.700 0.035 0.000 1.151 96 T CA -0.580 61.538 62.100 0.031 0.000 1.024 96 T CB 0.646 69.534 68.868 0.033 0.000 1.140 96 T HN 0.157 nan 8.240 nan 0.000 0.473 97 N N 1.768 120.488 118.700 0.032 0.000 2.395 97 N HA 0.044 4.783 4.740 -0.000 0.000 0.175 97 N C 0.171 175.704 175.510 0.040 0.000 1.029 97 N CA 0.441 53.511 53.050 0.033 0.000 0.897 97 N CB 0.223 38.726 38.487 0.027 0.000 0.991 97 N HN 0.508 nan 8.380 nan 0.000 0.441 98 K N 1.762 122.188 120.400 0.043 0.000 2.436 98 K HA 0.035 4.355 4.320 -0.000 0.000 0.275 98 K C 0.905 177.543 176.600 0.063 0.000 0.999 98 K CA 0.199 56.517 56.287 0.052 0.000 0.980 98 K CB 0.811 33.344 32.500 0.055 0.000 0.919 98 K HN 0.102 nan 8.250 nan 0.000 0.484 99 K N 1.175 121.615 120.400 0.068 0.000 2.444 99 K HA 0.061 4.381 4.320 -0.000 0.000 0.193 99 K C 0.174 176.843 176.600 0.115 0.000 1.024 99 K CA -0.035 56.300 56.287 0.081 0.000 1.077 99 K CB -0.030 32.507 32.500 0.062 0.000 0.833 99 K HN 0.280 nan 8.250 nan 0.000 0.517 100 L N 0.619 121.908 121.223 0.110 0.000 2.464 100 L HA 0.324 4.664 4.340 -0.000 0.000 0.266 100 L C -1.513 175.415 176.870 0.097 0.000 0.965 100 L CA -0.501 54.423 54.840 0.140 0.000 0.833 100 L CB 1.974 44.103 42.059 0.116 0.000 1.296 100 L HN -0.224 nan 8.230 nan 0.000 0.405 101 K N 5.636 126.095 120.400 0.098 0.000 2.274 101 K HA 0.623 4.943 4.320 -0.000 0.000 0.262 101 K C -1.452 175.153 176.600 0.008 0.000 0.961 101 K CA -0.516 55.796 56.287 0.042 0.000 0.833 101 K CB 1.042 33.566 32.500 0.041 0.000 1.102 101 K HN 0.659 nan 8.250 nan 0.000 0.436 102 I N 5.318 125.858 120.570 -0.050 0.000 2.362 102 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 102 I C -0.349 175.718 176.117 -0.083 0.000 0.994 102 I CA -0.618 60.618 61.300 -0.107 0.000 1.158 102 I CB 1.657 39.483 38.000 -0.291 0.000 1.315 102 I HN 0.517 nan 8.210 nan 0.000 0.451 103 M N 5.307 124.877 119.600 -0.050 0.000 2.311 103 M HA 0.302 4.782 4.480 -0.000 0.000 0.325 103 M C -0.294 176.006 176.300 -0.000 0.000 1.061 103 M CA -0.551 54.720 55.300 -0.049 0.000 0.957 103 M CB 2.341 34.889 32.600 -0.086 0.000 1.646 103 M HN 0.485 nan 8.290 nan 0.000 0.434 104 E N 4.997 125.198 120.200 0.001 0.000 2.180 104 E HA 0.243 4.593 4.350 -0.000 0.000 0.283 104 E C -0.552 176.101 176.600 0.087 0.000 1.061 104 E CA -0.010 56.425 56.400 0.058 0.000 0.861 104 E CB 0.587 30.314 29.700 0.044 0.000 1.056 104 E HN 0.559 nan 8.360 nan 0.000 0.407 105 R N 1.131 121.732 120.500 0.169 0.000 3.777 105 R HA -0.190 4.150 4.340 -0.000 0.000 0.525 105 R C -0.817 175.595 176.300 0.187 0.000 0.241 105 R CA 1.110 57.353 56.100 0.239 0.000 1.635 105 R CB -1.374 29.083 30.300 0.262 0.000 1.033 105 R HN 0.830 nan 8.270 nan 0.000 0.552 106 S N -1.403 114.440 115.700 0.238 0.000 2.656 106 S HA 0.450 4.919 4.470 -0.000 0.000 0.273 106 S C 0.612 175.288 174.600 0.126 0.000 1.168 106 S CA -0.502 57.859 58.200 0.268 0.000 0.817 106 S CB 1.404 64.912 63.200 0.513 0.000 1.146 106 S HN 0.731 nan 8.310 nan 0.000 0.475 107 I N 0.163 120.763 120.570 0.051 0.000 2.454 107 I HA -0.079 4.091 4.170 -0.000 0.000 0.254 107 I C 1.372 177.103 176.117 -0.643 0.000 1.156 107 I CA 1.408 62.509 61.300 -0.332 0.000 1.433 107 I CB -0.231 37.492 38.000 -0.461 0.000 1.082 107 I HN 0.683 nan 8.210 nan 0.000 0.432 108 F N 0.639 120.395 119.950 -0.324 0.000 2.206 108 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 108 F C 2.883 178.122 175.800 -0.936 0.000 1.090 108 F CA 1.232 58.793 58.000 -0.732 0.000 1.323 108 F CB -0.871 37.931 39.000 -0.330 0.000 1.028 108 F HN 0.152 nan 8.300 nan 0.000 0.492 109 S N 0.512 116.051 115.700 -0.269 0.000 2.387 109 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 109 S C 2.239 176.825 174.600 -0.023 0.000 1.026 109 S CA 0.521 58.615 58.200 -0.177 0.000 0.972 109 S CB -0.943 62.464 63.200 0.346 0.000 0.814 109 S HN 0.260 nan 8.310 nan 0.000 0.477 110 A N 2.785 125.602 122.820 -0.005 0.000 1.892 110 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 110 A C 2.353 179.858 177.584 -0.132 0.000 1.188 110 A CA 1.918 53.966 52.037 0.018 0.000 0.631 110 A CB -0.813 18.155 19.000 -0.053 0.000 0.822 110 A HN 0.608 nan 8.150 nan 0.000 0.447 111 R N -1.877 118.272 120.500 -0.586 0.000 2.057 111 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 111 R C 2.000 178.019 176.300 -0.468 0.000 1.136 111 R CA 1.623 57.218 56.100 -0.841 0.000 0.952 111 R CB -0.398 28.897 30.300 -1.676 0.000 0.848 111 R HN 0.653 nan 8.270 nan 0.000 0.430 112 Y N -1.068 118.945 120.300 -0.477 0.000 2.475 112 Y HA -0.088 4.462 4.550 -0.000 0.000 0.289 112 Y C 2.163 177.838 175.900 -0.376 0.000 1.121 112 Y CA 0.043 57.852 58.100 -0.485 0.000 1.257 112 Y CB 0.325 38.269 38.460 -0.860 0.000 1.026 112 Y HN 0.199 nan 8.280 nan 0.000 0.555 113 C N -2.003 117.146 119.300 -0.251 0.000 2.463 113 C HA 0.114 4.574 4.460 -0.000 0.000 0.322 113 C C 2.237 177.056 174.990 -0.284 0.000 1.556 113 C CA -0.282 58.527 59.018 -0.348 0.000 2.225 113 C CB -1.046 26.300 27.740 -0.657 0.000 1.995 113 C HN 0.359 nan 8.230 nan 0.000 0.678 114 F N 1.529 121.458 119.950 -0.036 0.000 2.084 114 F HA -0.100 4.427 4.527 -0.000 0.000 0.296 114 F C 2.446 178.282 175.800 0.059 0.000 1.111 114 F CA 1.580 59.603 58.000 0.038 0.000 1.224 114 F CB -0.827 38.222 39.000 0.082 0.000 0.991 114 F HN -0.052 nan 8.300 nan 0.000 0.471 115 V N -0.159 119.891 119.914 0.228 0.000 2.358 115 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 115 V C 2.321 178.539 176.094 0.207 0.000 1.047 115 V CA 2.008 64.449 62.300 0.235 0.000 1.035 115 V CB -0.509 31.483 31.823 0.282 0.000 0.658 115 V HN 0.231 nan 8.190 nan 0.000 0.452 116 E N 1.109 121.389 120.200 0.133 0.000 2.070 116 E HA -0.271 4.078 4.350 -0.000 0.000 0.197 116 E C 2.067 178.665 176.600 -0.004 0.000 1.004 116 E CA 2.142 58.576 56.400 0.057 0.000 0.805 116 E CB -0.655 29.056 29.700 0.019 0.000 0.744 116 E HN 0.647 nan 8.360 nan 0.000 0.451 117 N N -0.969 117.721 118.700 -0.017 0.000 2.166 117 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 117 N C 1.855 177.391 175.510 0.044 0.000 1.019 117 N CA 1.442 54.472 53.050 -0.033 0.000 0.856 117 N CB -0.099 38.306 38.487 -0.136 0.000 0.993 117 N HN 0.257 nan 8.380 nan 0.000 0.426 118 M N 0.251 119.918 119.600 0.111 0.000 2.229 118 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 118 M C 2.309 178.664 176.300 0.093 0.000 1.063 118 M CA 0.907 56.297 55.300 0.150 0.000 1.114 118 M CB -0.059 32.658 32.600 0.196 0.000 1.387 118 M HN 0.114 nan 8.290 nan 0.000 0.420 119 R N 0.536 121.064 120.500 0.046 0.000 2.062 119 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 119 R C 2.171 178.429 176.300 -0.069 0.000 1.136 119 R CA 1.580 57.643 56.100 -0.061 0.000 0.948 119 R CB -0.068 30.042 30.300 -0.316 0.000 0.845 119 R HN 0.302 nan 8.270 nan 0.000 0.430 120 R N 0.539 121.002 120.500 -0.062 0.000 2.091 120 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 120 R C 1.925 178.225 176.300 0.001 0.000 1.136 120 R CA 1.906 57.980 56.100 -0.043 0.000 0.959 120 R CB -0.560 29.716 30.300 -0.040 0.000 0.856 120 R HN 0.610 nan 8.270 nan 0.000 0.437 121 N N -0.543 118.180 118.700 0.038 0.000 2.461 121 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 121 N C 0.834 176.383 175.510 0.064 0.000 1.134 121 N CA 0.519 53.612 53.050 0.072 0.000 0.878 121 N CB 0.570 39.138 38.487 0.135 0.000 0.972 121 N HN 0.245 nan 8.380 nan 0.000 0.456 122 G N 0.004 108.830 108.800 0.044 0.000 2.176 122 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 122 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 122 G C 0.922 175.854 174.900 0.052 0.000 0.979 122 G CA 0.401 45.524 45.100 0.038 0.000 0.641 122 G HN 0.397 nan 8.290 nan 0.000 0.530 123 S N -0.491 115.254 115.700 0.075 0.000 2.402 123 S HA 0.173 4.643 4.470 -0.000 0.000 0.229 123 S C 1.054 175.699 174.600 0.075 0.000 1.021 123 S CA 0.717 58.966 58.200 0.081 0.000 0.974 123 S CB 0.006 63.273 63.200 0.112 0.000 0.800 123 S HN 0.486 nan 8.310 nan 0.000 0.484 124 L N 2.424 123.699 121.223 0.086 0.000 2.277 124 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 124 L C 0.071 176.989 176.870 0.080 0.000 1.028 124 L CA -0.426 54.472 54.840 0.098 0.000 0.835 124 L CB 1.108 43.262 42.059 0.159 0.000 1.215 124 L HN 0.104 nan 8.230 nan 0.000 0.425 125 E N 1.381 121.617 120.200 0.060 0.000 2.438 125 E HA -0.115 4.235 4.350 -0.000 0.000 0.261 125 E C 0.468 177.119 176.600 0.086 0.000 1.103 125 E CA -0.142 56.289 56.400 0.050 0.000 0.959 125 E CB 0.829 30.547 29.700 0.030 0.000 0.958 125 E HN 0.432 nan 8.360 nan 0.000 0.447 126 Q N 1.770 121.615 119.800 0.075 0.000 2.062 126 Q HA -0.195 4.145 4.340 -0.000 0.000 0.209 126 Q C 1.992 178.076 176.000 0.141 0.000 0.996 126 Q CA 2.434 58.308 55.803 0.119 0.000 0.859 126 Q CB -0.798 27.986 28.738 0.076 0.000 0.920 126 Q HN 0.786 nan 8.270 nan 0.000 0.415 127 G N -0.467 108.380 108.800 0.078 0.000 2.450 127 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 127 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 127 G C 1.320 176.251 174.900 0.051 0.000 1.130 127 G CA 1.142 46.273 45.100 0.052 0.000 0.760 127 G HN 0.381 nan 8.290 nan 0.000 0.557 128 M N -1.069 118.572 119.600 0.067 0.000 2.123 128 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 128 M C 2.363 178.719 176.300 0.094 0.000 1.069 128 M CA 1.172 56.509 55.300 0.062 0.000 1.133 128 M CB -0.405 32.230 32.600 0.058 0.000 1.356 128 M HN 0.291 nan 8.290 nan 0.000 0.415 129 Y N 1.843 122.161 120.300 0.030 0.000 2.128 129 Y HA -0.282 4.267 4.550 -0.000 0.000 0.284 129 Y C 2.019 177.948 175.900 0.049 0.000 1.154 129 Y CA 1.869 59.998 58.100 0.048 0.000 1.149 129 Y CB -0.454 38.035 38.460 0.049 0.000 0.976 129 Y HN 0.248 nan 8.280 nan 0.000 0.505 130 N N -0.494 118.184 118.700 -0.037 0.000 2.120 130 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 130 N C 1.786 177.218 175.510 -0.129 0.000 1.024 130 N CA 2.037 55.016 53.050 -0.118 0.000 0.852 130 N CB -0.888 37.602 38.487 0.006 0.000 1.003 130 N HN 0.405 nan 8.380 nan 0.000 0.424 131 T N 1.669 116.183 114.554 -0.067 0.000 2.684 131 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 131 T C 2.080 176.765 174.700 -0.024 0.000 1.036 131 T CA 0.804 62.883 62.100 -0.034 0.000 1.148 131 T CB -0.334 68.543 68.868 0.016 0.000 0.863 131 T HN 0.149 nan 8.240 nan 0.000 0.436 132 L N 0.678 121.841 121.223 -0.101 0.000 2.083 132 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 132 L C 2.926 179.604 176.870 -0.321 0.000 1.083 132 L CA 1.062 55.765 54.840 -0.229 0.000 0.752 132 L CB -0.510 41.430 42.059 -0.199 0.000 0.899 132 L HN 0.147 nan 8.230 nan 0.000 0.433 133 E N 0.083 120.138 120.200 -0.241 0.000 2.077 133 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 133 E C 2.137 178.715 176.600 -0.037 0.000 0.989 133 E CA 0.939 57.273 56.400 -0.109 0.000 0.800 133 E CB -0.071 29.443 29.700 -0.310 0.000 0.746 133 E HN 0.437 nan 8.360 nan 0.000 0.452 134 E N -0.296 119.848 120.200 -0.094 0.000 2.110 134 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 134 E C 2.002 178.539 176.600 -0.104 0.000 0.988 134 E CA 0.612 56.945 56.400 -0.111 0.000 0.804 134 E CB -0.465 29.117 29.700 -0.197 0.000 0.745 134 E HN 0.408 nan 8.360 nan 0.000 0.458 135 W N 0.404 121.611 121.300 -0.155 0.000 2.355 135 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 135 W C 2.261 178.731 176.519 -0.082 0.000 1.206 135 W CA 1.069 58.327 57.345 -0.145 0.000 1.284 135 W CB -0.693 28.587 29.460 -0.299 0.000 1.145 135 W HN 0.161 nan 8.180 nan 0.000 0.502 136 Y N 0.321 120.715 120.300 0.157 0.000 2.165 136 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 136 Y C 2.388 178.298 175.900 0.017 0.000 1.155 136 Y CA 1.346 59.457 58.100 0.018 0.000 1.164 136 Y CB -0.522 37.893 38.460 -0.075 0.000 0.978 136 Y HN -0.136 nan 8.280 nan 0.000 0.513 137 K N -0.521 119.992 120.400 0.189 0.000 2.026 137 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 137 K C 1.914 178.582 176.600 0.114 0.000 1.048 137 K CA 1.744 58.102 56.287 0.118 0.000 0.929 137 K CB -0.508 32.041 32.500 0.082 0.000 0.713 137 K HN 0.196 nan 8.250 nan 0.000 0.439 138 F N 1.894 121.826 119.950 -0.030 0.000 2.171 138 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 138 F C 1.873 177.677 175.800 0.006 0.000 1.090 138 F CA 1.129 59.094 58.000 -0.058 0.000 1.293 138 F CB -0.120 38.770 39.000 -0.184 0.000 1.013 138 F HN -0.091 nan 8.300 nan 0.000 0.486 139 I N 0.588 121.169 120.570 0.020 0.000 2.202 139 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 139 I C 2.506 178.549 176.117 -0.123 0.000 1.091 139 I CA 1.756 63.018 61.300 -0.062 0.000 1.368 139 I CB -0.678 37.362 38.000 0.066 0.000 1.058 139 I HN 0.256 nan 8.210 nan 0.000 0.410 140 E N 1.238 121.404 120.200 -0.055 0.000 2.268 140 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 140 E C 1.616 178.186 176.600 -0.049 0.000 0.995 140 E CA 1.139 57.517 56.400 -0.037 0.000 0.836 140 E CB -0.154 29.561 29.700 0.026 0.000 0.763 140 E HN 0.573 nan 8.360 nan 0.000 0.491 141 E N 0.552 120.689 120.200 -0.105 0.000 2.190 141 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 141 E C 1.887 178.376 176.600 -0.186 0.000 0.978 141 E CA 0.897 57.228 56.400 -0.115 0.000 0.839 141 E CB 0.321 29.961 29.700 -0.100 0.000 0.787 141 E HN 0.181 nan 8.360 nan 0.000 0.473 142 S N 0.310 115.808 115.700 -0.336 0.000 2.446 142 S HA 0.132 4.602 4.470 -0.000 0.000 0.225 142 S C 0.705 175.206 174.600 -0.165 0.000 1.016 142 S CA 0.314 58.309 58.200 -0.341 0.000 0.943 142 S CB 0.512 63.346 63.200 -0.610 0.000 0.786 142 S HN 0.109 nan 8.310 nan 0.000 0.508 143 I N 0.213 120.710 120.570 -0.121 0.000 2.802 143 I HA 0.317 4.487 4.170 -0.000 0.000 0.298 143 I C -1.292 174.830 176.117 0.008 0.000 1.176 143 I CA -1.021 60.254 61.300 -0.043 0.000 1.025 143 I CB 2.116 40.086 38.000 -0.050 0.000 1.243 143 I HN 0.056 nan 8.210 nan 0.000 0.424 144 H N 5.757 124.809 119.070 -0.030 0.000 2.652 144 H HA 0.460 5.016 4.556 -0.000 0.000 0.298 144 H C -1.262 174.066 175.328 0.000 0.000 1.076 144 H CA -0.170 55.874 56.048 -0.005 0.000 1.360 144 H CB 0.931 30.693 29.762 -0.000 0.000 1.421 144 H HN 0.251 nan 8.280 nan 0.000 0.464 145 V N 5.989 125.692 119.914 -0.350 0.000 2.432 145 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 145 V C 0.302 176.234 176.094 -0.270 0.000 1.046 145 V CA -0.481 61.664 62.300 -0.259 0.000 0.945 145 V CB 0.914 32.521 31.823 -0.360 0.000 0.992 145 V HN 0.796 nan 8.190 nan 0.000 0.471 146 Q N 4.098 123.860 119.800 -0.063 0.000 2.281 146 Q HA 0.473 4.813 4.340 -0.000 0.000 0.267 146 Q C -0.159 175.868 176.000 0.046 0.000 1.053 146 Q CA 0.293 56.105 55.803 0.015 0.000 0.905 146 Q CB 0.806 29.584 28.738 0.067 0.000 1.195 146 Q HN 0.888 nan 8.270 nan 0.000 0.398 147 A N 4.822 127.635 122.820 -0.013 0.000 2.545 147 A HA 0.328 4.648 4.320 -0.000 0.000 0.300 147 A C -0.428 177.075 177.584 -0.134 0.000 1.252 147 A CA -0.680 51.342 52.037 -0.026 0.000 0.753 147 A CB 0.718 19.691 19.000 -0.044 0.000 1.144 147 A HN 0.851 nan 8.150 nan 0.000 0.457 148 D N 0.737 120.978 120.400 -0.265 0.000 2.259 148 D HA 0.110 4.750 4.640 -0.000 0.000 0.216 148 D C 0.008 176.148 176.300 -0.267 0.000 0.961 148 D CA 1.084 54.800 54.000 -0.474 0.000 0.878 148 D CB 0.489 40.469 40.800 -1.367 0.000 1.009 148 D HN 0.444 nan 8.370 nan 0.000 0.490 149 L N 0.663 121.791 121.223 -0.158 0.000 2.464 149 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 149 L C -1.633 175.237 176.870 0.001 0.000 0.965 149 L CA -0.527 54.312 54.840 -0.003 0.000 0.833 149 L CB 2.283 44.434 42.059 0.153 0.000 1.296 149 L HN -0.224 nan 8.230 nan 0.000 0.405 150 I N 5.902 126.459 120.570 -0.021 0.000 2.339 150 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 150 I C -0.483 175.632 176.117 -0.002 0.000 0.994 150 I CA -0.329 60.952 61.300 -0.031 0.000 1.191 150 I CB 1.428 39.339 38.000 -0.148 0.000 1.343 150 I HN 0.485 nan 8.210 nan 0.000 0.458 151 I N 7.031 127.626 120.570 0.042 0.000 2.307 151 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 151 I C -0.832 175.335 176.117 0.084 0.000 1.021 151 I CA -0.651 60.681 61.300 0.052 0.000 1.224 151 I CB 0.603 38.645 38.000 0.069 0.000 1.376 151 I HN 0.463 nan 8.210 nan 0.000 0.470 152 Y N 8.056 128.299 120.300 -0.094 0.000 2.518 152 Y HA 0.370 4.920 4.550 -0.000 0.000 0.344 152 Y C -0.272 175.567 175.900 -0.101 0.000 0.982 152 Y CA -1.378 56.666 58.100 -0.094 0.000 1.234 152 Y CB 0.524 38.909 38.460 -0.125 0.000 1.114 152 Y HN 0.372 nan 8.280 nan 0.000 0.515 153 L N 7.889 129.065 121.223 -0.078 0.000 2.462 153 L HA 0.276 4.616 4.340 -0.000 0.000 0.283 153 L C 0.705 177.327 176.870 -0.414 0.000 1.166 153 L CA 0.078 54.769 54.840 -0.248 0.000 0.964 153 L CB -0.194 41.760 42.059 -0.175 0.000 1.294 153 L HN 0.497 nan 8.230 nan 0.000 0.449 154 R N 2.490 122.582 120.500 -0.679 0.000 2.390 154 R HA 0.405 4.745 4.340 -0.000 0.000 0.291 154 R C -0.039 176.084 176.300 -0.295 0.000 1.070 154 R CA 0.023 55.663 56.100 -0.766 0.000 1.014 154 R CB 1.013 30.839 30.300 -0.790 0.000 1.007 154 R HN 0.679 nan 8.270 nan 0.000 0.466 155 T N -0.449 114.021 114.554 -0.141 0.000 2.816 155 T HA 0.365 4.714 4.350 -0.000 0.000 0.299 155 T C -0.533 174.113 174.700 -0.090 0.000 1.230 155 T CA -0.944 61.109 62.100 -0.079 0.000 1.007 155 T CB 1.448 70.287 68.868 -0.050 0.000 1.289 155 T HN 0.524 nan 8.240 nan 0.000 0.508 156 S N 0.374 115.997 115.700 -0.128 0.000 2.585 156 S HA 0.504 4.974 4.470 -0.000 0.000 0.277 156 S C -1.970 172.521 174.600 -0.183 0.000 1.241 156 S CA -1.306 56.751 58.200 -0.239 0.000 1.041 156 S CB 0.949 64.063 63.200 -0.143 0.000 0.987 156 S HN 0.533 nan 8.310 nan 0.000 0.512 157 P HA -0.137 nan 4.420 nan 0.000 0.217 157 P C 1.095 178.411 177.300 0.026 0.000 1.148 157 P CA 1.303 64.365 63.100 -0.062 0.000 0.828 157 P CB 0.070 31.736 31.700 -0.056 0.000 0.783 158 E N -0.768 119.424 120.200 -0.013 0.000 2.051 158 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 158 E C 1.998 178.640 176.600 0.069 0.000 0.991 158 E CA 1.063 57.476 56.400 0.023 0.000 0.799 158 E CB -0.590 29.100 29.700 -0.017 0.000 0.748 158 E HN 0.008 nan 8.360 nan 0.000 0.449 159 V N 1.346 121.275 119.914 0.026 0.000 2.295 159 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 159 V C 2.304 178.430 176.094 0.053 0.000 1.049 159 V CA 1.902 64.219 62.300 0.029 0.000 1.024 159 V CB -0.746 31.074 31.823 -0.004 0.000 0.648 159 V HN 0.340 nan 8.190 nan 0.000 0.447 160 A N -0.993 121.862 122.820 0.057 0.000 1.883 160 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 160 A C 2.167 179.812 177.584 0.102 0.000 1.186 160 A CA 2.200 54.282 52.037 0.075 0.000 0.624 160 A CB -0.901 18.152 19.000 0.087 0.000 0.822 160 A HN 0.632 nan 8.150 nan 0.000 0.444 161 Y N 0.618 120.934 120.300 0.027 0.000 2.207 161 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 161 Y C 2.298 178.209 175.900 0.019 0.000 1.156 161 Y CA 2.366 60.484 58.100 0.030 0.000 1.182 161 Y CB -0.112 38.363 38.460 0.025 0.000 0.979 161 Y HN 0.490 nan 8.280 nan 0.000 0.521 162 E N -0.753 119.541 120.200 0.157 0.000 2.112 162 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 162 E C 2.312 178.917 176.600 0.008 0.000 0.979 162 E CA 0.485 56.939 56.400 0.089 0.000 0.814 162 E CB -0.053 29.708 29.700 0.102 0.000 0.762 162 E HN 0.406 nan 8.360 nan 0.000 0.460 163 R N 0.495 120.999 120.500 0.008 0.000 2.091 163 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 163 R C 2.355 178.632 176.300 -0.039 0.000 1.136 163 R CA 1.154 57.250 56.100 -0.006 0.000 0.959 163 R CB -0.360 29.946 30.300 0.010 0.000 0.856 163 R HN 0.227 nan 8.270 nan 0.000 0.437 164 I N 0.382 120.905 120.570 -0.079 0.000 2.264 164 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 164 I C 2.428 178.447 176.117 -0.164 0.000 1.111 164 I CA 1.233 62.456 61.300 -0.130 0.000 1.382 164 I CB -0.174 37.706 38.000 -0.199 0.000 1.060 164 I HN 0.095 nan 8.210 nan 0.000 0.418 165 R N 0.369 120.753 120.500 -0.193 0.000 2.161 165 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 165 R C 1.849 178.109 176.300 -0.066 0.000 1.055 165 R CA 0.687 56.698 56.100 -0.147 0.000 0.996 165 R CB -0.297 29.916 30.300 -0.146 0.000 0.901 165 R HN 0.474 nan 8.270 nan 0.000 0.456 166 Q N 0.810 120.585 119.800 -0.043 0.000 2.466 166 Q HA -0.016 4.324 4.340 -0.000 0.000 0.210 166 Q C 0.407 176.395 176.000 -0.020 0.000 0.961 166 Q CA 0.376 56.167 55.803 -0.019 0.000 0.953 166 Q CB 0.262 28.997 28.738 -0.005 0.000 1.011 166 Q HN 0.226 nan 8.270 nan 0.000 0.516 171 E N 2.096 122.264 120.200 -0.055 0.000 2.208 171 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 171 E C 1.642 178.044 176.600 -0.330 0.000 0.988 171 E CA 1.265 57.624 56.400 -0.069 0.000 0.828 171 E CB -0.127 29.625 29.700 0.087 0.000 0.763 171 E HN 0.730 nan 8.360 nan 0.000 0.478 172 E N -0.385 119.588 120.200 -0.379 0.000 2.474 172 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 172 E C 1.097 177.427 176.600 -0.449 0.000 1.039 172 E CA 0.138 56.117 56.400 -0.701 0.000 0.881 172 E CB 0.308 29.846 29.700 -0.271 0.000 0.970 172 E HN -0.082 nan 8.360 nan 0.000 0.486 173 S N 0.241 115.763 115.700 -0.296 0.000 2.474 173 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 173 S C 1.235 175.706 174.600 -0.214 0.000 0.997 173 S CA 0.645 58.712 58.200 -0.222 0.000 0.949 173 S CB -0.087 63.020 63.200 -0.156 0.000 0.766 173 S HN 0.479 nan 8.310 nan 0.000 0.517 174 C N 1.918 121.081 119.300 -0.228 0.000 2.780 174 C HA 0.361 4.821 4.460 -0.000 0.000 0.287 174 C C 0.800 175.710 174.990 -0.134 0.000 1.288 174 C CA -0.959 57.972 59.018 -0.146 0.000 1.713 174 C CB -1.406 26.263 27.740 -0.118 0.000 1.955 174 C HN 0.207 nan 8.230 nan 0.000 0.613 175 V N 4.170 123.969 119.914 -0.192 0.000 2.557 175 V HA 0.059 4.179 4.120 -0.000 0.000 0.301 175 V C -1.781 174.381 176.094 0.114 0.000 1.026 175 V CA -0.124 62.123 62.300 -0.088 0.000 1.137 175 V CB -0.051 31.767 31.823 -0.008 0.000 0.917 175 V HN 0.336 nan 8.190 nan 0.000 0.484 176 P HA 0.133 nan 4.420 nan 0.000 0.274 176 P C 0.667 178.146 177.300 0.298 0.000 1.231 176 P CA -0.557 62.673 63.100 0.217 0.000 0.790 176 P CB 0.708 32.495 31.700 0.146 0.000 0.951 177 L N 2.620 123.969 121.223 0.212 0.000 2.079 177 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 177 L C 1.877 178.832 176.870 0.141 0.000 1.081 177 L CA 1.973 56.892 54.840 0.131 0.000 0.752 177 L CB -0.789 41.175 42.059 -0.159 0.000 0.896 177 L HN 0.253 nan 8.230 nan 0.000 0.433 178 K N -1.529 118.949 120.400 0.129 0.000 2.152 178 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 178 K C 2.130 178.843 176.600 0.188 0.000 1.048 178 K CA 1.893 58.258 56.287 0.129 0.000 0.933 178 K CB -0.533 32.033 32.500 0.110 0.000 0.721 178 K HN 0.408 nan 8.250 nan 0.000 0.447 179 Y N 1.925 122.295 120.300 0.116 0.000 2.163 179 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 179 Y C 1.977 177.970 175.900 0.155 0.000 1.136 179 Y CA 1.244 59.428 58.100 0.140 0.000 1.147 179 Y CB -0.212 38.350 38.460 0.170 0.000 0.987 179 Y HN -0.097 nan 8.280 nan 0.000 0.509 180 L N -0.156 121.244 121.223 0.294 0.000 2.083 180 L HA -0.283 4.057 4.340 -0.000 0.000 0.209 180 L C 2.461 179.419 176.870 0.147 0.000 1.083 180 L CA 1.594 56.558 54.840 0.207 0.000 0.752 180 L CB -0.706 41.501 42.059 0.246 0.000 0.899 180 L HN 0.303 nan 8.230 nan 0.000 0.433 181 Q N 0.001 119.879 119.800 0.130 0.000 2.050 181 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 181 Q C 2.170 178.251 176.000 0.135 0.000 0.980 181 Q CA 1.729 57.608 55.803 0.126 0.000 0.840 181 Q CB -0.113 28.677 28.738 0.087 0.000 0.898 181 Q HN 0.546 nan 8.270 nan 0.000 0.424 182 E N 0.515 120.752 120.200 0.061 0.000 2.051 182 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 182 E C 2.005 178.583 176.600 -0.038 0.000 0.991 182 E CA 0.939 57.338 56.400 -0.002 0.000 0.799 182 E CB -0.082 29.584 29.700 -0.057 0.000 0.748 182 E HN 0.297 nan 8.360 nan 0.000 0.449 183 L N 0.099 121.272 121.223 -0.083 0.000 2.201 183 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 183 L C 2.527 179.508 176.870 0.185 0.000 1.105 183 L CA 0.972 55.770 54.840 -0.070 0.000 0.775 183 L CB -0.387 41.569 42.059 -0.172 0.000 0.913 183 L HN 0.216 nan 8.230 nan 0.000 0.440 184 H N 0.396 119.526 119.070 0.100 0.000 2.293 184 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 184 H C 2.157 177.590 175.328 0.175 0.000 1.082 184 H CA 1.772 57.909 56.048 0.149 0.000 1.308 184 H CB 0.213 30.035 29.762 0.101 0.000 1.375 184 H HN 0.130 nan 8.280 nan 0.000 0.495 185 E N 0.416 120.623 120.200 0.012 0.000 2.153 185 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 185 E C 2.615 179.207 176.600 -0.014 0.000 0.988 185 E CA 0.811 57.191 56.400 -0.034 0.000 0.811 185 E CB -0.241 29.485 29.700 0.043 0.000 0.746 185 E HN 0.529 nan 8.360 nan 0.000 0.466 186 L N 0.012 121.231 121.223 -0.007 0.000 2.017 186 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 186 L C 2.424 179.285 176.870 -0.015 0.000 1.073 186 L CA 1.367 56.185 54.840 -0.038 0.000 0.745 186 L CB -0.538 41.452 42.059 -0.116 0.000 0.894 186 L HN 0.166 nan 8.230 nan 0.000 0.432 187 H N -0.522 118.540 119.070 -0.013 0.000 2.352 187 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 187 H C 2.313 177.524 175.328 -0.195 0.000 1.097 187 H CA 1.404 57.420 56.048 -0.053 0.000 1.311 187 H CB 0.084 29.800 29.762 -0.076 0.000 1.377 187 H HN 0.250 nan 8.280 nan 0.000 0.504 188 E N 0.564 120.744 120.200 -0.034 0.000 2.047 188 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 188 E C 1.782 178.415 176.600 0.055 0.000 0.987 188 E CA 1.056 57.428 56.400 -0.045 0.000 0.799 188 E CB -0.213 29.452 29.700 -0.058 0.000 0.752 188 E HN 0.547 nan 8.360 nan 0.000 0.449 189 D N 0.256 120.742 120.400 0.143 0.000 2.127 189 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 189 D C 1.622 177.993 176.300 0.119 0.000 1.000 189 D CA 1.037 55.133 54.000 0.161 0.000 0.839 189 D CB -0.602 40.238 40.800 0.067 0.000 0.955 189 D HN 0.251 nan 8.370 nan 0.000 0.446 190 W N 1.216 122.430 121.300 -0.142 0.000 2.353 190 W HA -0.051 4.609 4.660 -0.000 0.000 0.319 190 W C 1.919 178.320 176.519 -0.196 0.000 1.207 190 W CA 1.160 58.387 57.345 -0.197 0.000 1.291 190 W CB -0.682 28.652 29.460 -0.210 0.000 1.159 190 W HN -0.049 nan 8.180 nan 0.000 0.478 191 L N -0.315 120.653 121.223 -0.425 0.000 2.554 191 L HA 0.034 4.374 4.340 -0.000 0.000 0.225 191 L C 1.745 178.387 176.870 -0.380 0.000 1.104 191 L CA -0.052 54.375 54.840 -0.688 0.000 0.866 191 L CB -0.125 41.310 42.059 -1.041 0.000 1.047 191 L HN -0.037 nan 8.230 nan 0.000 0.468 192 I N -1.608 118.781 120.570 -0.301 0.000 3.443 192 I HA -0.017 4.153 4.170 -0.000 0.000 0.277 192 I C 2.046 177.951 176.117 -0.353 0.000 1.169 192 I CA 0.873 61.970 61.300 -0.339 0.000 1.419 192 I CB 0.042 37.776 38.000 -0.443 0.000 1.331 192 I HN 0.097 nan 8.210 nan 0.000 0.458 193 H N 1.330 120.368 119.070 -0.054 0.000 2.551 193 H HA 0.256 4.811 4.556 -0.000 0.000 0.271 193 H C 0.054 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