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 2ns7_1_D DATA FIRST_RESID 4 DATA SEQUENCE LDKSKVINSA LELLNEVGIE GLTTRKLAQK LGVEQPTLYW HVKNKRALLD DATA SEQUENCE ALAIEMLDRH HTHFSPLEGE SWQDFLRNNA KSFRNALLSH RDGAKVHLGT DATA SEQUENCE RPTEKQYETL ENQLAFLTQQ GFSLENALYA LSAVGHFTLG SVLEDQEHQV DATA SEQUENCE AKEXXXXXXX XXXXXXXXXX XXXXXXXGAE PAFLHGLESL IRGFEVQLTA DATA SEQUENCE LL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.853 176.870 -0.029 0.000 1.165 4 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 4 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 5 D N -0.326 120.020 120.400 -0.091 0.000 2.490 5 D HA 0.272 4.912 4.640 -0.000 0.000 0.232 5 D C 0.230 176.497 176.300 -0.055 0.000 1.053 5 D CA -0.587 53.418 54.000 0.009 0.000 0.914 5 D CB 1.533 42.351 40.800 0.029 0.000 1.431 5 D HN 0.061 nan 8.370 nan 0.000 0.483 6 K N 0.134 120.572 120.400 0.062 0.000 2.097 6 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 6 K C 1.847 178.450 176.600 0.005 0.000 1.049 6 K CA 1.212 57.534 56.287 0.058 0.000 0.933 6 K CB -0.168 32.387 32.500 0.092 0.000 0.717 6 K HN 0.345 nan 8.250 nan 0.000 0.442 7 S N 1.226 116.928 115.700 0.004 0.000 2.359 7 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 7 S C 1.856 176.447 174.600 -0.014 0.000 1.038 7 S CA 1.302 59.501 58.200 -0.002 0.000 1.051 7 S CB -0.111 63.091 63.200 0.002 0.000 0.944 7 S HN 0.171 nan 8.310 nan 0.000 0.433 8 K N 1.124 121.507 120.400 -0.027 0.000 2.228 8 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 8 K C 2.020 178.592 176.600 -0.045 0.000 1.051 8 K CA 0.413 56.682 56.287 -0.031 0.000 0.960 8 K CB -0.687 31.793 32.500 -0.033 0.000 0.743 8 K HN 0.243 nan 8.250 nan 0.000 0.458 9 V N 2.002 121.872 119.914 -0.074 0.000 2.252 9 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 9 V C 2.382 178.453 176.094 -0.038 0.000 1.056 9 V CA 1.570 63.825 62.300 -0.074 0.000 1.022 9 V CB -0.351 31.408 31.823 -0.107 0.000 0.641 9 V HN 0.175 nan 8.190 nan 0.000 0.445 10 I N 0.409 120.963 120.570 -0.027 0.000 2.163 10 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 10 I C 2.240 178.344 176.117 -0.023 0.000 1.081 10 I CA 1.856 63.141 61.300 -0.025 0.000 1.353 10 I CB -1.797 36.192 38.000 -0.019 0.000 1.054 10 I HN 0.425 nan 8.210 nan 0.000 0.407 11 N N 0.408 119.103 118.700 -0.008 0.000 2.061 11 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 11 N C 2.070 177.586 175.510 0.011 0.000 1.030 11 N CA 1.864 54.920 53.050 0.010 0.000 0.856 11 N CB -0.157 38.339 38.487 0.015 0.000 1.023 11 N HN 0.206 nan 8.380 nan 0.000 0.424 12 S N -0.085 115.614 115.700 -0.002 0.000 2.368 12 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 12 S C 1.972 176.572 174.600 -0.001 0.000 1.029 12 S CA 1.084 59.284 58.200 -0.001 0.000 0.988 12 S CB -0.285 62.909 63.200 -0.010 0.000 0.838 12 S HN 0.430 nan 8.310 nan 0.000 0.462 13 A N 0.985 123.797 122.820 -0.013 0.000 1.933 13 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 13 A C 2.018 179.589 177.584 -0.022 0.000 1.175 13 A CA 1.214 53.241 52.037 -0.017 0.000 0.628 13 A CB -0.661 18.323 19.000 -0.026 0.000 0.814 13 A HN 0.495 nan 8.150 nan 0.000 0.444 14 L N -0.170 121.031 121.223 -0.036 0.000 2.056 14 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 14 L C 2.346 179.263 176.870 0.078 0.000 1.078 14 L CA 1.936 56.745 54.840 -0.051 0.000 0.749 14 L CB -0.894 41.102 42.059 -0.104 0.000 0.901 14 L HN 0.491 nan 8.230 nan 0.000 0.433 15 E N -0.775 119.465 120.200 0.067 0.000 2.049 15 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 15 E C 2.165 178.793 176.600 0.046 0.000 1.007 15 E CA 1.524 57.962 56.400 0.063 0.000 0.809 15 E CB -0.249 29.475 29.700 0.039 0.000 0.749 15 E HN 0.246 nan 8.360 nan 0.000 0.450 16 L N 0.920 122.160 121.223 0.027 0.000 2.046 16 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 16 L C 2.292 179.175 176.870 0.021 0.000 1.077 16 L CA 1.274 56.125 54.840 0.018 0.000 0.747 16 L CB -0.594 41.470 42.059 0.008 0.000 0.896 16 L HN 0.187 nan 8.230 nan 0.000 0.432 17 L N 0.083 121.320 121.223 0.023 0.000 2.013 17 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 17 L C 2.220 179.115 176.870 0.041 0.000 1.073 17 L CA 1.909 56.764 54.840 0.026 0.000 0.753 17 L CB -1.124 40.947 42.059 0.019 0.000 0.890 17 L HN 0.393 nan 8.230 nan 0.000 0.432 18 N N -0.177 118.563 118.700 0.066 0.000 2.244 18 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 18 N C 1.768 177.294 175.510 0.026 0.000 1.016 18 N CA 1.489 54.570 53.050 0.052 0.000 0.866 18 N CB -0.120 38.405 38.487 0.064 0.000 0.980 18 N HN 0.581 nan 8.380 nan 0.000 0.430 19 E N -0.155 120.059 120.200 0.025 0.000 2.072 19 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 19 E C 1.661 178.266 176.600 0.010 0.000 0.982 19 E CA 1.141 57.550 56.400 0.014 0.000 0.803 19 E CB 0.308 30.017 29.700 0.014 0.000 0.755 19 E HN 0.318 nan 8.360 nan 0.000 0.453 20 V N -3.993 115.927 119.914 0.010 0.000 3.548 20 V HA 0.469 4.588 4.120 -0.000 0.000 0.279 20 V C 0.654 176.751 176.094 0.004 0.000 1.446 20 V CA 0.230 62.533 62.300 0.006 0.000 1.023 20 V CB 0.201 32.026 31.823 0.005 0.000 0.820 20 V HN 0.232 nan 8.190 nan 0.000 0.438 21 G N 0.638 109.442 108.800 0.007 0.000 2.795 21 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.664 21 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.664 21 G C 0.252 175.154 174.900 0.003 0.000 1.381 21 G CA 0.053 45.156 45.100 0.005 0.000 0.853 21 G HN 0.705 nan 8.290 nan 0.000 0.545 22 I N 0.015 120.586 120.570 0.001 0.000 2.394 22 I HA -0.032 4.138 4.170 -0.000 0.000 0.251 22 I C 2.355 178.470 176.117 -0.002 0.000 1.136 22 I CA 2.219 63.518 61.300 -0.001 0.000 1.425 22 I CB -0.146 37.853 38.000 -0.001 0.000 1.079 22 I HN 0.736 nan 8.210 nan 0.000 0.425 23 E N 0.095 120.293 120.200 -0.003 0.000 2.170 23 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 23 E C 2.070 178.669 176.600 -0.003 0.000 0.981 23 E CA 0.821 57.219 56.400 -0.004 0.000 0.830 23 E CB -0.184 29.513 29.700 -0.005 0.000 0.775 23 E HN 0.618 nan 8.360 nan 0.000 0.470 24 G N 1.364 110.163 108.800 -0.002 0.000 2.484 24 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 24 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 24 G C 0.675 175.575 174.900 0.000 0.000 1.130 24 G CA -0.170 44.930 45.100 -0.001 0.000 0.784 24 G HN 0.064 nan 8.290 nan 0.000 0.543 25 L N 2.967 124.190 121.223 -0.000 0.000 2.500 25 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 25 L C 0.694 177.563 176.870 -0.001 0.000 1.149 25 L CA 0.259 55.099 54.840 -0.000 0.000 0.897 25 L CB 0.488 42.546 42.059 -0.002 0.000 1.178 25 L HN 0.164 nan 8.230 nan 0.000 0.473 26 T N -0.748 113.806 114.554 0.000 0.000 2.907 26 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 26 T C 1.115 175.817 174.700 0.004 0.000 1.066 26 T CA -0.043 62.058 62.100 0.001 0.000 1.012 26 T CB 1.323 70.193 68.868 0.002 0.000 1.184 26 T HN 0.606 nan 8.240 nan 0.000 0.522 27 T N -0.725 113.833 114.554 0.007 0.000 2.821 27 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 27 T C 1.917 176.626 174.700 0.015 0.000 1.046 27 T CA 1.040 63.148 62.100 0.013 0.000 1.139 27 T CB -0.461 68.420 68.868 0.022 0.000 0.871 27 T HN 0.724 nan 8.240 nan 0.000 0.454 28 R N 1.484 121.991 120.500 0.013 0.000 2.094 28 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 28 R C 2.468 178.774 176.300 0.010 0.000 1.137 28 R CA 1.772 57.879 56.100 0.011 0.000 0.943 28 R CB -0.252 30.053 30.300 0.007 0.000 0.850 28 R HN 0.386 nan 8.270 nan 0.000 0.433 29 K N 0.357 120.761 120.400 0.007 0.000 2.147 29 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 29 K C 2.068 178.671 176.600 0.005 0.000 1.049 29 K CA 1.064 57.355 56.287 0.005 0.000 0.936 29 K CB -0.106 32.397 32.500 0.004 0.000 0.722 29 K HN 0.259 nan 8.250 nan 0.000 0.446 30 L N 0.181 121.407 121.223 0.005 0.000 2.072 30 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 30 L C 2.258 179.131 176.870 0.004 0.000 1.079 30 L CA 1.152 55.994 54.840 0.003 0.000 0.752 30 L CB -0.386 41.674 42.059 0.001 0.000 0.906 30 L HN 0.189 nan 8.230 nan 0.000 0.436 31 A N -0.520 122.307 122.820 0.011 0.000 1.902 31 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 31 A C 2.055 179.646 177.584 0.012 0.000 1.181 31 A CA 1.610 53.657 52.037 0.016 0.000 0.623 31 A CB -0.476 18.540 19.000 0.026 0.000 0.818 31 A HN 0.576 nan 8.150 nan 0.000 0.443 32 Q N -0.704 119.102 119.800 0.010 0.000 2.096 32 Q HA -0.218 4.121 4.340 -0.000 0.000 0.204 32 Q C 2.209 178.213 176.000 0.006 0.000 0.982 32 Q CA 1.872 57.679 55.803 0.008 0.000 0.850 32 Q CB -0.201 28.541 28.738 0.007 0.000 0.901 32 Q HN 0.709 nan 8.270 nan 0.000 0.422 33 K N 0.664 121.067 120.400 0.004 0.000 2.057 33 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 33 K C 1.876 178.476 176.600 -0.000 0.000 1.049 33 K CA 0.964 57.252 56.287 0.002 0.000 0.931 33 K CB 0.028 32.529 32.500 0.002 0.000 0.714 33 K HN 0.143 nan 8.250 nan 0.000 0.440 34 L N -0.701 120.521 121.223 -0.003 0.000 2.341 34 L HA 0.077 4.417 4.340 -0.000 0.000 0.214 34 L C 0.952 177.821 176.870 -0.002 0.000 1.115 34 L CA 0.579 55.415 54.840 -0.008 0.000 0.820 34 L CB 0.037 42.086 42.059 -0.018 0.000 0.944 34 L HN 0.536 nan 8.230 nan 0.000 0.452 35 G N 1.050 109.852 108.800 0.004 0.000 2.248 35 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.263 35 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.263 35 G C -0.061 174.847 174.900 0.013 0.000 1.082 35 G CA 0.230 45.335 45.100 0.008 0.000 0.863 35 G HN 0.278 nan 8.290 nan 0.000 0.495 36 V N -3.861 116.063 119.914 0.018 0.000 3.046 36 V HA 0.955 5.075 4.120 -0.000 0.000 0.316 36 V C 0.285 176.401 176.094 0.038 0.000 1.104 36 V CA -1.630 60.689 62.300 0.032 0.000 1.006 36 V CB 1.975 33.822 31.823 0.041 0.000 1.058 36 V HN 0.198 nan 8.190 nan 0.000 0.440 37 E N 0.918 121.147 120.200 0.049 0.000 2.392 37 E HA 0.263 4.613 4.350 -0.000 0.000 0.259 37 E C 0.954 177.593 176.600 0.065 0.000 1.108 37 E CA 0.040 56.469 56.400 0.049 0.000 0.916 37 E CB 0.793 30.523 29.700 0.050 0.000 0.989 37 E HN 0.764 nan 8.360 nan 0.000 0.432 38 Q N 1.328 121.159 119.800 0.051 0.000 2.079 38 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 38 Q C -0.822 175.227 176.000 0.082 0.000 0.974 38 Q CA 1.339 57.175 55.803 0.056 0.000 0.840 38 Q CB -0.852 27.902 28.738 0.027 0.000 0.898 38 Q HN 0.430 nan 8.270 nan 0.000 0.430 39 P HA -0.116 nan 4.420 nan 0.000 0.219 39 P C 0.989 178.442 177.300 0.255 0.000 1.146 39 P CA 1.346 64.498 63.100 0.085 0.000 0.808 39 P CB -0.052 31.687 31.700 0.065 0.000 0.779 40 T N -0.205 114.493 114.554 0.239 0.000 2.777 40 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 40 T C 1.626 176.541 174.700 0.358 0.000 1.040 40 T CA 0.845 63.132 62.100 0.311 0.000 1.141 40 T CB -0.851 68.133 68.868 0.194 0.000 0.868 40 T HN 0.029 nan 8.240 nan 0.000 0.444 41 L N 0.593 121.960 121.223 0.241 0.000 2.201 41 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 41 L C 2.067 179.070 176.870 0.221 0.000 1.105 41 L CA 1.346 56.314 54.840 0.214 0.000 0.775 41 L CB -0.788 41.338 42.059 0.111 0.000 0.913 41 L HN 0.294 nan 8.230 nan 0.000 0.440 42 Y N -0.808 119.504 120.300 0.020 0.000 2.151 42 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 42 Y C 1.729 177.508 175.900 -0.201 0.000 1.166 42 Y CA 2.096 60.094 58.100 -0.170 0.000 1.163 42 Y CB -0.700 37.533 38.460 -0.379 0.000 0.974 42 Y HN 0.268 nan 8.280 nan 0.000 0.511 43 W N -0.605 120.708 121.300 0.021 0.000 2.825 43 W HA -0.088 4.572 4.660 0.000 0.000 0.243 43 W C 2.195 178.541 176.519 -0.288 0.000 1.293 43 W CA 1.138 58.387 57.345 -0.160 0.000 1.403 43 W CB -0.117 29.304 29.460 -0.066 0.000 1.134 43 W HN 0.254 nan 8.180 nan 0.000 0.666 44 H N -1.970 117.142 119.070 0.071 0.000 2.460 44 H HA 0.220 4.775 4.556 -0.000 0.000 0.297 44 H C 0.066 175.355 175.328 -0.064 0.000 1.023 44 H CA 0.876 56.934 56.048 0.017 0.000 1.321 44 H CB 0.191 29.975 29.762 0.036 0.000 1.455 44 H HN -0.233 nan 8.280 nan 0.000 0.539 45 V N 2.690 122.618 119.914 0.024 0.000 2.357 45 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 45 V C 0.529 176.512 176.094 -0.184 0.000 1.015 45 V CA -0.509 61.755 62.300 -0.060 0.000 0.827 45 V CB 1.930 33.751 31.823 -0.002 0.000 1.018 45 V HN 0.026 nan 8.190 nan 0.000 0.432 46 K N 2.954 123.168 120.400 -0.311 0.000 2.103 46 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 46 K C 0.900 177.429 176.600 -0.119 0.000 1.048 46 K CA 1.617 57.628 56.287 -0.461 0.000 0.930 46 K CB -0.024 32.250 32.500 -0.376 0.000 0.716 46 K HN 0.969 nan 8.250 nan 0.000 0.444 47 N N -3.378 115.281 118.700 -0.069 0.000 3.387 47 N HA 0.011 4.751 4.740 -0.000 0.000 0.294 47 N C 0.159 175.657 175.510 -0.020 0.000 1.519 47 N CA -0.651 52.390 53.050 -0.014 0.000 0.875 47 N CB 0.698 39.183 38.487 -0.003 0.000 1.657 47 N HN -0.203 nan 8.380 nan 0.000 0.527 48 K N 0.452 120.846 120.400 -0.011 0.000 2.057 48 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 48 K C 2.281 178.869 176.600 -0.019 0.000 1.049 48 K CA 1.744 58.023 56.287 -0.013 0.000 0.931 48 K CB -0.154 32.341 32.500 -0.008 0.000 0.714 48 K HN 0.537 nan 8.250 nan 0.000 0.440 49 R N 0.413 120.900 120.500 -0.021 0.000 2.091 49 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 49 R C 2.037 178.317 176.300 -0.034 0.000 1.136 49 R CA 1.579 57.663 56.100 -0.026 0.000 0.959 49 R CB -0.602 29.683 30.300 -0.025 0.000 0.856 49 R HN 0.165 nan 8.270 nan 0.000 0.437 50 A N 1.793 124.588 122.820 -0.042 0.000 1.902 50 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 50 A C 2.197 179.757 177.584 -0.039 0.000 1.181 50 A CA 1.335 53.341 52.037 -0.051 0.000 0.623 50 A CB -0.529 18.425 19.000 -0.076 0.000 0.818 50 A HN 0.394 nan 8.150 nan 0.000 0.443 51 L N -0.102 121.102 121.223 -0.032 0.000 2.027 51 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 51 L C 2.258 179.113 176.870 -0.024 0.000 1.074 51 L CA 1.726 56.551 54.840 -0.024 0.000 0.745 51 L CB -0.657 41.391 42.059 -0.018 0.000 0.898 51 L HN 0.394 nan 8.230 nan 0.000 0.433 52 L N -0.488 120.721 121.223 -0.024 0.000 2.079 52 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 52 L C 2.404 179.260 176.870 -0.024 0.000 1.081 52 L CA 1.458 56.285 54.840 -0.021 0.000 0.752 52 L CB -0.884 41.164 42.059 -0.019 0.000 0.896 52 L HN 0.373 nan 8.230 nan 0.000 0.433 53 D N 0.296 120.678 120.400 -0.032 0.000 2.084 53 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 53 D C 2.174 178.458 176.300 -0.026 0.000 0.990 53 D CA 1.621 55.599 54.000 -0.037 0.000 0.826 53 D CB 0.167 40.940 40.800 -0.044 0.000 0.971 53 D HN 0.252 nan 8.370 nan 0.000 0.453 54 A N 0.199 123.004 122.820 -0.025 0.000 1.933 54 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 54 A C 2.215 179.789 177.584 -0.016 0.000 1.175 54 A CA 0.894 52.920 52.037 -0.018 0.000 0.628 54 A CB -0.570 18.421 19.000 -0.015 0.000 0.814 54 A HN 0.268 nan 8.150 nan 0.000 0.444 55 L N -0.394 120.814 121.223 -0.025 0.000 1.994 55 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 55 L C 3.014 179.877 176.870 -0.011 0.000 1.071 55 L CA 1.918 56.733 54.840 -0.042 0.000 0.745 55 L CB -1.270 40.756 42.059 -0.055 0.000 0.892 55 L HN 0.395 nan 8.230 nan 0.000 0.431 56 A N -0.389 122.443 122.820 0.019 0.000 1.892 56 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 56 A C 2.324 179.978 177.584 0.116 0.000 1.188 56 A CA 2.180 54.269 52.037 0.087 0.000 0.631 56 A CB -0.876 18.160 19.000 0.059 0.000 0.822 56 A HN 0.411 nan 8.150 nan 0.000 0.447 57 I N -0.928 119.680 120.570 0.063 0.000 2.394 57 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 57 I C 2.515 178.669 176.117 0.062 0.000 1.136 57 I CA 1.636 62.972 61.300 0.059 0.000 1.425 57 I CB -0.219 37.788 38.000 0.011 0.000 1.079 57 I HN 0.393 nan 8.210 nan 0.000 0.425 58 E N 1.213 121.438 120.200 0.043 0.000 2.072 58 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 58 E C 2.172 178.825 176.600 0.090 0.000 0.982 58 E CA 1.501 57.924 56.400 0.038 0.000 0.803 58 E CB -0.142 29.558 29.700 -0.000 0.000 0.755 58 E HN 0.307 nan 8.360 nan 0.000 0.453 59 M N -0.335 119.341 119.600 0.126 0.000 2.117 59 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 59 M C 2.086 178.558 176.300 0.286 0.000 1.065 59 M CA 1.244 56.704 55.300 0.267 0.000 1.114 59 M CB -0.227 32.508 32.600 0.226 0.000 1.361 59 M HN 0.136 nan 8.290 nan 0.000 0.408 60 L N -0.421 120.949 121.223 0.245 0.000 2.027 60 L HA -0.232 4.108 4.340 -0.000 0.000 0.206 60 L C 1.997 179.000 176.870 0.221 0.000 1.074 60 L CA 1.017 56.036 54.840 0.298 0.000 0.745 60 L CB -0.922 41.308 42.059 0.285 0.000 0.898 60 L HN 0.247 nan 8.230 nan 0.000 0.433 61 D N -0.005 120.468 120.400 0.122 0.000 2.104 61 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 61 D C 2.381 178.717 176.300 0.060 0.000 0.994 61 D CA 1.250 55.289 54.000 0.064 0.000 0.830 61 D CB -0.122 40.693 40.800 0.025 0.000 0.959 61 D HN 0.227 nan 8.370 nan 0.000 0.452 62 R N -0.718 119.798 120.500 0.026 0.000 2.062 62 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 62 R C 1.804 177.978 176.300 -0.211 0.000 1.128 62 R CA 0.948 56.956 56.100 -0.152 0.000 0.960 62 R CB -0.052 30.069 30.300 -0.299 0.000 0.855 62 R HN 0.387 nan 8.270 nan 0.000 0.432 63 H N -2.280 116.892 119.070 0.171 0.000 2.874 63 H HA 0.074 4.630 4.556 0.000 0.000 0.264 63 H C 0.018 175.498 175.328 0.254 0.000 1.007 63 H CA 0.071 56.222 56.048 0.171 0.000 1.207 63 H CB 0.500 30.341 29.762 0.132 0.000 1.487 63 H HN 0.085 nan 8.280 nan 0.000 0.505 64 H N 1.943 121.175 119.070 0.270 0.000 2.882 64 H HA 0.186 4.742 4.556 0.000 0.000 0.258 64 H C 0.573 176.107 175.328 0.344 0.000 1.579 64 H CA -0.416 55.811 56.048 0.297 0.000 1.340 64 H CB 0.029 29.978 29.762 0.312 0.000 1.645 64 H HN 0.001 nan 8.280 nan 0.000 0.541 65 T N 1.383 116.149 114.554 0.354 0.000 2.978 65 T HA -0.107 4.243 4.350 -0.000 0.000 0.262 65 T C 0.715 175.411 174.700 -0.008 0.000 1.063 65 T CA 0.784 62.995 62.100 0.184 0.000 1.140 65 T CB -0.120 68.833 68.868 0.142 0.000 0.886 65 T HN 0.627 nan 8.240 nan 0.000 0.470 66 H N 0.951 120.032 119.070 0.019 0.000 2.508 66 H HA 0.322 4.878 4.556 -0.000 0.000 0.224 66 H C 0.575 175.905 175.328 0.003 0.000 1.723 66 H CA -0.851 55.168 56.048 -0.049 0.000 1.251 66 H CB -0.527 29.289 29.762 0.091 0.000 1.627 66 H HN 0.404 nan 8.280 nan 0.000 0.543 67 F N -0.254 119.709 119.950 0.022 0.000 2.746 67 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 67 F C 0.394 176.310 175.800 0.193 0.000 1.113 67 F CA -0.455 57.557 58.000 0.021 0.000 1.367 67 F CB 0.131 38.993 39.000 -0.229 0.000 1.111 67 F HN 0.137 nan 8.300 nan 0.000 0.590 68 S N 0.317 115.933 115.700 -0.141 0.000 2.634 68 S HA 0.630 5.100 4.470 -0.000 0.000 0.296 68 S C -3.054 171.205 174.600 -0.568 0.000 1.104 68 S CA -1.875 56.129 58.200 -0.327 0.000 0.920 68 S CB 1.774 64.799 63.200 -0.291 0.000 1.111 68 S HN -0.125 nan 8.310 nan 0.000 0.493 69 P HA 0.240 nan 4.420 nan 0.000 0.271 69 P C -0.685 176.334 177.300 -0.469 0.000 1.220 69 P CA -0.391 62.186 63.100 -0.872 0.000 0.768 69 P CB 0.190 30.932 31.700 -1.597 0.000 0.848 70 L N 3.243 124.309 121.223 -0.263 0.000 2.482 70 L HA -0.031 4.309 4.340 -0.000 0.000 0.273 70 L C 2.030 178.823 176.870 -0.128 0.000 1.228 70 L CA 0.621 55.349 54.840 -0.187 0.000 0.827 70 L CB -0.897 41.111 42.059 -0.086 0.000 1.099 70 L HN 0.510 nan 8.230 nan 0.000 0.494 71 E N 1.441 121.586 120.200 -0.091 0.000 2.621 71 E HA -0.281 4.069 4.350 -0.000 0.000 0.252 71 E C 0.871 177.467 176.600 -0.007 0.000 0.904 71 E CA 1.804 58.177 56.400 -0.045 0.000 1.038 71 E CB -1.479 28.208 29.700 -0.023 0.000 1.056 71 E HN 0.714 nan 8.360 nan 0.000 0.502 72 G N 0.773 109.589 108.800 0.028 0.000 3.506 72 G HA2 0.244 4.204 3.960 -0.000 0.000 0.268 72 G HA3 0.244 4.204 3.960 -0.000 0.000 0.268 72 G C -0.724 174.231 174.900 0.092 0.000 0.959 72 G CA -0.091 45.053 45.100 0.073 0.000 1.823 72 G HN 0.347 nan 8.290 nan 0.000 0.615 73 E N 1.308 121.569 120.200 0.102 0.000 2.249 73 E HA 0.379 4.729 4.350 -0.000 0.000 0.280 73 E C 0.646 177.407 176.600 0.268 0.000 1.016 73 E CA -0.564 55.921 56.400 0.141 0.000 0.830 73 E CB 0.869 30.640 29.700 0.119 0.000 1.081 73 E HN 0.371 nan 8.360 nan 0.000 0.395 74 S N 4.748 120.578 115.700 0.218 0.000 2.576 74 S HA -0.014 4.456 4.470 -0.000 0.000 0.276 74 S C 1.316 176.137 174.600 0.368 0.000 1.339 74 S CA -0.635 57.700 58.200 0.224 0.000 1.039 74 S CB 0.332 63.540 63.200 0.013 0.000 0.902 74 S HN 0.830 nan 8.310 nan 0.000 0.516 75 W N 2.052 123.609 121.300 0.427 0.000 2.421 75 W HA -0.159 4.501 4.660 -0.000 0.000 0.270 75 W C 0.899 177.660 176.519 0.403 0.000 1.233 75 W CA 0.997 58.662 57.345 0.533 0.000 1.226 75 W CB -1.118 28.512 29.460 0.282 0.000 1.121 75 W HN 0.674 nan 8.180 nan 0.000 0.579 76 Q N 1.268 120.749 119.800 -0.531 0.000 2.020 76 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 76 Q C 1.888 177.817 176.000 -0.119 0.000 0.974 76 Q CA 2.250 57.756 55.803 -0.495 0.000 0.829 76 Q CB -0.648 27.684 28.738 -0.677 0.000 0.894 76 Q HN 0.094 nan 8.270 nan 0.000 0.433 77 D N -0.290 120.082 120.400 -0.047 0.000 2.144 77 D HA -0.137 4.502 4.640 -0.000 0.000 0.199 77 D C 1.523 177.861 176.300 0.064 0.000 0.984 77 D CA 0.695 54.699 54.000 0.007 0.000 0.834 77 D CB -0.201 40.621 40.800 0.038 0.000 0.955 77 D HN 0.154 nan 8.370 nan 0.000 0.465 78 F N 1.283 121.279 119.950 0.076 0.000 2.102 78 F HA -0.161 4.366 4.527 0.000 0.000 0.298 78 F C 1.934 177.792 175.800 0.096 0.000 1.105 78 F CA 0.814 58.876 58.000 0.103 0.000 1.239 78 F CB -0.428 38.672 39.000 0.167 0.000 0.991 78 F HN -0.150 nan 8.300 nan 0.000 0.474 79 L N 1.016 122.147 121.223 -0.154 0.000 2.012 79 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 79 L C 2.621 179.387 176.870 -0.172 0.000 1.073 79 L CA 1.705 56.420 54.840 -0.209 0.000 0.748 79 L CB -1.229 40.934 42.059 0.175 0.000 0.891 79 L HN 0.129 nan 8.230 nan 0.000 0.431 80 R N -0.725 119.708 120.500 -0.112 0.000 2.080 80 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 80 R C 2.003 178.236 176.300 -0.111 0.000 1.137 80 R CA 1.615 57.658 56.100 -0.095 0.000 0.943 80 R CB -0.523 29.721 30.300 -0.093 0.000 0.846 80 R HN 0.457 nan 8.270 nan 0.000 0.431 81 N N 0.555 119.106 118.700 -0.247 0.000 2.188 81 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 81 N C 1.446 176.795 175.510 -0.270 0.000 1.018 81 N CA 0.835 53.653 53.050 -0.387 0.000 0.858 81 N CB -0.505 37.404 38.487 -0.963 0.000 0.989 81 N HN 0.359 nan 8.380 nan 0.000 0.426 82 N N 1.119 119.647 118.700 -0.287 0.000 2.166 82 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 82 N C 1.525 177.122 175.510 0.145 0.000 1.019 82 N CA 1.151 54.188 53.050 -0.022 0.000 0.856 82 N CB 0.145 38.357 38.487 -0.458 0.000 0.993 82 N HN 0.140 nan 8.380 nan 0.000 0.426 83 A N 1.250 124.123 122.820 0.089 0.000 1.872 83 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 83 A C 2.190 179.971 177.584 0.329 0.000 1.187 83 A CA 1.075 53.273 52.037 0.268 0.000 0.614 83 A CB -0.353 18.820 19.000 0.288 0.000 0.826 83 A HN 0.283 nan 8.150 nan 0.000 0.442 84 K N -0.239 120.326 120.400 0.276 0.000 2.063 84 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 84 K C 2.456 179.124 176.600 0.114 0.000 1.048 84 K CA 1.536 57.958 56.287 0.225 0.000 0.928 84 K CB -0.249 32.354 32.500 0.172 0.000 0.713 84 K HN 0.444 nan 8.250 nan 0.000 0.442 85 S N 0.364 116.167 115.700 0.171 0.000 2.356 85 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 85 S C 1.759 176.438 174.600 0.130 0.000 1.032 85 S CA 1.009 59.365 58.200 0.260 0.000 1.005 85 S CB -0.350 63.153 63.200 0.505 0.000 0.867 85 S HN 0.330 nan 8.310 nan 0.000 0.449 86 F N 3.006 122.770 119.950 -0.310 0.000 2.069 86 F HA -0.052 4.475 4.527 0.000 0.000 0.298 86 F C 2.431 178.049 175.800 -0.302 0.000 1.113 86 F CA 2.117 59.757 58.000 -0.601 0.000 1.214 86 F CB -1.075 37.654 39.000 -0.452 0.000 0.978 86 F HN 0.209 nan 8.300 nan 0.000 0.474 87 R N 0.454 120.767 120.500 -0.312 0.000 2.091 87 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 87 R C 2.089 178.180 176.300 -0.347 0.000 1.136 87 R CA 2.166 57.975 56.100 -0.484 0.000 0.959 87 R CB -0.656 29.289 30.300 -0.592 0.000 0.856 87 R HN 0.474 nan 8.270 nan 0.000 0.437 88 N N -0.239 118.347 118.700 -0.189 0.000 2.094 88 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 88 N C 1.781 177.211 175.510 -0.134 0.000 1.023 88 N CA 1.296 54.273 53.050 -0.122 0.000 0.857 88 N CB -0.191 38.299 38.487 0.006 0.000 1.013 88 N HN 0.344 nan 8.380 nan 0.000 0.426 89 A N 1.175 123.961 122.820 -0.056 0.000 1.902 89 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 89 A C 2.151 179.676 177.584 -0.098 0.000 1.181 89 A CA 1.057 53.106 52.037 0.020 0.000 0.623 89 A CB -0.691 18.398 19.000 0.149 0.000 0.818 89 A HN 0.175 nan 8.150 nan 0.000 0.443 90 L N -0.859 120.209 121.223 -0.258 0.000 2.056 90 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 90 L C 2.332 179.080 176.870 -0.204 0.000 1.078 90 L CA 0.929 55.600 54.840 -0.281 0.000 0.749 90 L CB -0.506 41.249 42.059 -0.505 0.000 0.901 90 L HN 0.328 nan 8.230 nan 0.000 0.433 91 L N -0.234 120.846 121.223 -0.239 0.000 2.465 91 L HA -0.108 4.232 4.340 -0.000 0.000 0.224 91 L C 2.733 179.479 176.870 -0.207 0.000 1.145 91 L CA 0.762 55.477 54.840 -0.208 0.000 0.834 91 L CB -0.428 41.496 42.059 -0.224 0.000 0.944 91 L HN 0.372 nan 8.230 nan 0.000 0.451 92 S N -1.730 113.825 115.700 -0.242 0.000 2.383 92 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 92 S C 0.643 174.981 174.600 -0.436 0.000 1.026 92 S CA 0.568 58.522 58.200 -0.409 0.000 0.981 92 S CB -0.251 62.543 63.200 -0.676 0.000 0.818 92 S HN 0.432 nan 8.310 nan 0.000 0.472 93 H N -0.074 118.919 119.070 -0.127 0.000 2.855 93 H HA 0.631 5.187 4.556 -0.000 0.000 0.363 93 H C -0.276 175.014 175.328 -0.064 0.000 1.185 93 H CA -1.037 54.970 56.048 -0.069 0.000 1.174 93 H CB 1.005 30.749 29.762 -0.031 0.000 1.857 93 H HN 0.145 nan 8.280 nan 0.000 0.565 94 R N 0.937 121.486 120.500 0.081 0.000 2.537 94 R HA -0.013 4.326 4.340 -0.000 0.000 0.280 94 R C -0.555 175.760 176.300 0.025 0.000 1.058 94 R CA 0.147 56.263 56.100 0.025 0.000 1.057 94 R CB 0.032 30.344 30.300 0.021 0.000 0.973 94 R HN 0.758 nan 8.270 nan 0.000 0.438 95 D N 2.381 122.779 120.400 -0.003 0.000 2.811 95 D HA -0.182 4.458 4.640 -0.000 0.000 0.231 95 D C 0.945 177.243 176.300 -0.003 0.000 1.157 95 D CA 1.232 55.227 54.000 -0.009 0.000 0.716 95 D CB -1.228 39.570 40.800 -0.003 0.000 1.077 95 D HN 0.901 nan 8.370 nan 0.000 0.428 96 G N 0.293 109.088 108.800 -0.008 0.000 2.442 96 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.219 96 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.219 96 G C 1.690 176.583 174.900 -0.012 0.000 1.141 96 G CA 1.448 46.547 45.100 -0.001 0.000 0.763 96 G HN 0.570 nan 8.290 nan 0.000 0.554 97 A N 0.476 123.263 122.820 -0.056 0.000 1.930 97 A HA 0.139 4.458 4.320 -0.000 0.000 0.215 97 A C 2.288 179.894 177.584 0.036 0.000 1.176 97 A CA 1.646 53.650 52.037 -0.056 0.000 0.632 97 A CB -0.228 18.696 19.000 -0.127 0.000 0.819 97 A HN 0.336 nan 8.150 nan 0.000 0.445 98 K N -0.240 120.169 120.400 0.014 0.000 2.057 98 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 98 K C 1.853 178.478 176.600 0.040 0.000 1.050 98 K CA 1.361 57.663 56.287 0.025 0.000 0.935 98 K CB -0.370 32.132 32.500 0.003 0.000 0.715 98 K HN 0.288 nan 8.250 nan 0.000 0.439 99 V N 0.862 120.800 119.914 0.040 0.000 2.380 99 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 99 V C 2.211 178.342 176.094 0.062 0.000 1.063 99 V CA 2.183 64.506 62.300 0.037 0.000 1.055 99 V CB -0.672 31.169 31.823 0.030 0.000 0.657 99 V HN 0.387 nan 8.190 nan 0.000 0.455 100 H N -0.186 118.894 119.070 0.015 0.000 2.387 100 H HA 0.004 4.559 4.556 -0.000 0.000 0.299 100 H C 0.914 176.280 175.328 0.064 0.000 1.090 100 H CA 0.658 56.737 56.048 0.053 0.000 1.332 100 H CB -0.304 29.500 29.762 0.069 0.000 1.386 100 H HN 0.352 nan 8.280 nan 0.000 0.516 101 L N 0.711 121.965 121.223 0.051 0.000 2.628 101 L HA 0.001 4.341 4.340 -0.000 0.000 0.274 101 L C 1.556 178.393 176.870 -0.055 0.000 1.209 101 L CA 0.805 55.651 54.840 0.010 0.000 0.930 101 L CB 0.219 42.302 42.059 0.040 0.000 1.183 101 L HN 0.740 nan 8.230 nan 0.000 0.492 102 G N 1.764 110.521 108.800 -0.073 0.000 2.175 102 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 102 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 102 G C 0.437 175.285 174.900 -0.087 0.000 0.982 102 G CA 0.061 45.126 45.100 -0.058 0.000 0.641 102 G HN 0.548 nan 8.290 nan 0.000 0.527 103 T N 2.136 116.592 114.554 -0.162 0.000 2.871 103 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 103 T C 1.099 175.738 174.700 -0.101 0.000 0.998 103 T CA 0.286 62.297 62.100 -0.148 0.000 1.162 103 T CB 0.319 69.046 68.868 -0.235 0.000 0.947 103 T HN 0.457 nan 8.240 nan 0.000 0.536 104 R N 4.420 124.874 120.500 -0.077 0.000 2.582 104 R HA 0.286 4.626 4.340 -0.000 0.000 0.271 104 R C -1.936 174.302 176.300 -0.102 0.000 1.078 104 R CA -1.539 54.519 56.100 -0.070 0.000 1.127 104 R CB 0.141 30.403 30.300 -0.063 0.000 1.038 104 R HN 0.457 nan 8.270 nan 0.000 0.500 105 P HA 0.038 nan 4.420 nan 0.000 0.274 105 P C -0.624 176.449 177.300 -0.377 0.000 1.237 105 P CA -0.188 62.746 63.100 -0.276 0.000 0.793 105 P CB 1.064 32.548 31.700 -0.360 0.000 0.977 106 T N -3.543 110.738 114.554 -0.455 0.000 2.864 106 T HA 0.250 4.600 4.350 -0.000 0.000 0.289 106 T C 0.986 175.443 174.700 -0.406 0.000 1.082 106 T CA -0.662 61.230 62.100 -0.347 0.000 1.009 106 T CB 1.700 70.453 68.868 -0.192 0.000 1.234 106 T HN 0.439 nan 8.240 nan 0.000 0.526 107 E N 0.121 120.189 120.200 -0.219 0.000 2.110 107 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 107 E C 1.810 178.369 176.600 -0.068 0.000 0.988 107 E CA 1.120 57.458 56.400 -0.104 0.000 0.804 107 E CB -0.018 29.650 29.700 -0.053 0.000 0.745 107 E HN 0.598 nan 8.360 nan 0.000 0.458 108 K N 0.810 121.144 120.400 -0.110 0.000 1.991 108 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 108 K C 2.123 178.648 176.600 -0.125 0.000 1.049 108 K CA 1.971 58.176 56.287 -0.136 0.000 0.932 108 K CB -0.138 32.252 32.500 -0.183 0.000 0.717 108 K HN 0.107 nan 8.250 nan 0.000 0.441 109 Q N -1.264 118.465 119.800 -0.118 0.000 2.152 109 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 109 Q C 1.925 178.009 176.000 0.139 0.000 0.985 109 Q CA 1.650 57.432 55.803 -0.036 0.000 0.863 109 Q CB -0.229 28.477 28.738 -0.053 0.000 0.904 109 Q HN 0.351 nan 8.270 nan 0.000 0.422 110 Y N 0.909 121.184 120.300 -0.043 0.000 2.184 110 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 110 Y C 2.032 177.916 175.900 -0.026 0.000 1.129 110 Y CA 0.838 58.922 58.100 -0.027 0.000 1.144 110 Y CB -0.431 38.015 38.460 -0.023 0.000 0.995 110 Y HN 0.180 nan 8.280 nan 0.000 0.513 111 E N -0.854 119.425 120.200 0.132 0.000 2.085 111 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 111 E C 2.083 178.711 176.600 0.046 0.000 0.994 111 E CA 1.833 58.268 56.400 0.058 0.000 0.801 111 E CB -0.151 29.563 29.700 0.024 0.000 0.743 111 E HN 0.326 nan 8.360 nan 0.000 0.453 112 T N 1.396 115.966 114.554 0.027 0.000 2.708 112 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 112 T C 1.880 176.635 174.700 0.092 0.000 1.037 112 T CA 0.689 62.821 62.100 0.054 0.000 1.146 112 T CB -0.204 68.632 68.868 -0.054 0.000 0.865 112 T HN 0.106 nan 8.240 nan 0.000 0.435 113 L N 0.633 121.910 121.223 0.090 0.000 2.046 113 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 113 L C 2.706 179.598 176.870 0.036 0.000 1.077 113 L CA 1.613 56.499 54.840 0.076 0.000 0.747 113 L CB -0.292 41.812 42.059 0.075 0.000 0.896 113 L HN 0.303 nan 8.230 nan 0.000 0.432 114 E N 0.494 120.706 120.200 0.019 0.000 2.033 114 E HA -0.329 4.021 4.350 -0.000 0.000 0.199 114 E C 1.865 178.472 176.600 0.011 0.000 1.011 114 E CA 2.096 58.494 56.400 -0.004 0.000 0.815 114 E CB -0.255 29.443 29.700 -0.003 0.000 0.755 114 E HN 0.379 nan 8.360 nan 0.000 0.451 115 N N -0.171 118.545 118.700 0.026 0.000 2.149 115 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 115 N C 1.729 177.254 175.510 0.024 0.000 1.019 115 N CA 1.743 54.804 53.050 0.019 0.000 0.857 115 N CB -0.093 38.402 38.487 0.014 0.000 0.997 115 N HN 0.320 nan 8.380 nan 0.000 0.426 116 Q N -0.456 119.374 119.800 0.050 0.000 2.119 116 Q HA -0.022 4.318 4.340 -0.000 0.000 0.201 116 Q C 2.100 178.155 176.000 0.092 0.000 0.972 116 Q CA 1.007 56.871 55.803 0.101 0.000 0.847 116 Q CB -0.019 28.843 28.738 0.206 0.000 0.903 116 Q HN 0.425 nan 8.270 nan 0.000 0.433 117 L N -0.056 121.182 121.223 0.025 0.000 2.056 117 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 117 L C 2.503 179.351 176.870 -0.036 0.000 1.078 117 L CA 0.888 55.706 54.840 -0.038 0.000 0.749 117 L CB -0.562 41.463 42.059 -0.056 0.000 0.901 117 L HN 0.204 nan 8.230 nan 0.000 0.433 118 A N -0.148 122.672 122.820 -0.001 0.000 1.933 118 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 118 A C 2.154 179.755 177.584 0.029 0.000 1.175 118 A CA 1.473 53.512 52.037 0.003 0.000 0.628 118 A CB -0.789 18.220 19.000 0.015 0.000 0.814 118 A HN 0.389 nan 8.150 nan 0.000 0.444 119 F N 0.709 120.603 119.950 -0.094 0.000 2.046 119 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 119 F C 1.932 177.683 175.800 -0.083 0.000 1.123 119 F CA 1.958 59.898 58.000 -0.099 0.000 1.199 119 F CB -0.514 38.381 39.000 -0.176 0.000 0.972 119 F HN 0.143 nan 8.300 nan 0.000 0.474 120 L N -0.147 120.907 121.223 -0.280 0.000 2.093 120 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 120 L C 2.545 179.255 176.870 -0.267 0.000 1.085 120 L CA 1.726 56.269 54.840 -0.496 0.000 0.755 120 L CB -1.274 40.345 42.059 -0.733 0.000 0.904 120 L HN 0.362 nan 8.230 nan 0.000 0.435 121 T N -3.771 110.683 114.554 -0.165 0.000 2.821 121 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 121 T C 1.829 176.474 174.700 -0.091 0.000 1.046 121 T CA 0.661 62.712 62.100 -0.082 0.000 1.139 121 T CB -0.233 68.593 68.868 -0.070 0.000 0.871 121 T HN 0.236 nan 8.240 nan 0.000 0.454 122 Q N 0.700 120.429 119.800 -0.119 0.000 2.226 122 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 122 Q C 2.198 178.117 176.000 -0.134 0.000 0.975 122 Q CA 0.993 56.733 55.803 -0.106 0.000 0.866 122 Q CB -0.220 28.470 28.738 -0.079 0.000 0.915 122 Q HN 0.631 nan 8.270 nan 0.000 0.440 123 Q N -1.159 118.513 119.800 -0.213 0.000 2.403 123 Q HA 0.090 4.429 4.340 -0.000 0.000 0.203 123 Q C 0.922 176.842 176.000 -0.132 0.000 0.932 123 Q CA 0.814 56.508 55.803 -0.181 0.000 0.945 123 Q CB 0.922 29.475 28.738 -0.308 0.000 1.045 123 Q HN 0.550 nan 8.270 nan 0.000 0.511 124 G N 0.178 108.915 108.800 -0.105 0.000 2.192 124 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 124 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 124 G C -0.174 174.615 174.900 -0.186 0.000 0.999 124 G CA -0.611 44.404 45.100 -0.143 0.000 0.659 124 G HN 0.211 nan 8.290 nan 0.000 0.503 125 F N 2.878 122.645 119.950 -0.306 0.000 2.418 125 F HA 0.528 5.055 4.527 -0.000 0.000 0.341 125 F C 1.562 177.237 175.800 -0.208 0.000 1.120 125 F CA 0.285 58.111 58.000 -0.289 0.000 1.232 125 F CB 1.120 39.911 39.000 -0.349 0.000 1.175 125 F HN 0.255 nan 8.300 nan 0.000 0.569 126 S N 2.781 118.479 115.700 -0.004 0.000 2.600 126 S HA 0.133 4.602 4.470 -0.000 0.000 0.265 126 S C 0.914 175.482 174.600 -0.052 0.000 1.325 126 S CA -0.843 57.333 58.200 -0.040 0.000 1.002 126 S CB 0.869 64.032 63.200 -0.061 0.000 0.921 126 S HN 0.675 nan 8.310 nan 0.000 0.554 127 L N 1.028 122.200 121.223 -0.086 0.000 2.083 127 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 127 L C 2.259 179.014 176.870 -0.191 0.000 1.083 127 L CA 1.948 56.717 54.840 -0.119 0.000 0.752 127 L CB -1.297 40.699 42.059 -0.105 0.000 0.899 127 L HN 0.868 nan 8.230 nan 0.000 0.433 128 E N -0.424 119.633 120.200 -0.238 0.000 2.051 128 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 128 E C 1.982 178.214 176.600 -0.614 0.000 0.991 128 E CA 1.395 57.506 56.400 -0.481 0.000 0.799 128 E CB -0.240 29.212 29.700 -0.412 0.000 0.748 128 E HN 0.469 nan 8.360 nan 0.000 0.449 129 N N 0.216 118.771 118.700 -0.241 0.000 2.270 129 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 129 N C 1.579 177.095 175.510 0.010 0.000 1.016 129 N CA 1.095 54.131 53.050 -0.023 0.000 0.870 129 N CB -0.234 38.298 38.487 0.076 0.000 0.979 129 N HN 0.158 nan 8.380 nan 0.000 0.431 130 A N 1.897 124.674 122.820 -0.072 0.000 1.883 130 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 130 A C 2.171 179.595 177.584 -0.266 0.000 1.186 130 A CA 0.883 52.721 52.037 -0.331 0.000 0.624 130 A CB -0.745 18.075 19.000 -0.301 0.000 0.822 130 A HN 0.247 nan 8.150 nan 0.000 0.444 131 L N -1.425 119.668 121.223 -0.216 0.000 2.046 131 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 131 L C 2.424 179.279 176.870 -0.025 0.000 1.077 131 L CA 2.103 56.851 54.840 -0.152 0.000 0.747 131 L CB -0.913 41.022 42.059 -0.206 0.000 0.896 131 L HN 0.509 nan 8.230 nan 0.000 0.432 132 Y N 0.237 120.507 120.300 -0.049 0.000 2.293 132 Y HA -0.107 4.444 4.550 0.000 0.000 0.291 132 Y C 2.734 178.609 175.900 -0.042 0.000 1.137 132 Y CA 0.654 58.747 58.100 -0.011 0.000 1.202 132 Y CB -1.317 37.159 38.460 0.026 0.000 0.990 132 Y HN 0.247 nan 8.280 nan 0.000 0.537 133 A N 0.134 122.924 122.820 -0.050 0.000 1.873 133 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 133 A C 2.345 179.879 177.584 -0.082 0.000 1.186 133 A CA 1.481 53.305 52.037 -0.356 0.000 0.616 133 A CB -1.108 17.380 19.000 -0.853 0.000 0.823 133 A HN 0.416 nan 8.150 nan 0.000 0.442 134 L N -0.207 120.961 121.223 -0.091 0.000 2.046 134 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 134 L C 2.880 179.734 176.870 -0.026 0.000 1.077 134 L CA 1.494 56.319 54.840 -0.025 0.000 0.747 134 L CB -0.478 41.564 42.059 -0.029 0.000 0.896 134 L HN 0.331 nan 8.230 nan 0.000 0.432 135 S N 0.094 115.765 115.700 -0.048 0.000 2.356 135 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 135 S C 2.232 176.669 174.600 -0.272 0.000 1.032 135 S CA 1.254 59.318 58.200 -0.227 0.000 1.005 135 S CB -0.445 62.696 63.200 -0.098 0.000 0.867 135 S HN 0.497 nan 8.310 nan 0.000 0.449 136 A N 1.188 124.042 122.820 0.058 0.000 1.933 136 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 136 A C 2.357 180.103 177.584 0.269 0.000 1.175 136 A CA 1.512 53.684 52.037 0.225 0.000 0.628 136 A CB -0.909 18.294 19.000 0.337 0.000 0.814 136 A HN 0.341 nan 8.150 nan 0.000 0.444 137 V N -0.143 119.928 119.914 0.263 0.000 2.307 137 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 137 V C 2.831 179.114 176.094 0.314 0.000 1.045 137 V CA 1.955 64.435 62.300 0.301 0.000 1.024 137 V CB -1.467 30.509 31.823 0.255 0.000 0.651 137 V HN 0.605 nan 8.190 nan 0.000 0.449 138 G N -1.022 107.870 108.800 0.154 0.000 2.446 138 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 138 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 138 G C 1.327 176.437 174.900 0.350 0.000 1.168 138 G CA 1.183 46.385 45.100 0.170 0.000 0.771 138 G HN 0.648 nan 8.290 nan 0.000 0.551 139 H N -1.202 118.032 119.070 0.272 0.000 2.353 139 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 139 H C 2.233 177.707 175.328 0.243 0.000 1.090 139 H CA 1.132 57.322 56.048 0.237 0.000 1.327 139 H CB -0.141 29.742 29.762 0.203 0.000 1.383 139 H HN 0.369 nan 8.280 nan 0.000 0.508 140 F N 1.759 121.886 119.950 0.294 0.000 2.102 140 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 140 F C 2.259 178.208 175.800 0.248 0.000 1.105 140 F CA 1.746 59.881 58.000 0.225 0.000 1.239 140 F CB -0.719 38.385 39.000 0.173 0.000 0.991 140 F HN -0.064 nan 8.300 nan 0.000 0.474 141 T N 1.523 116.159 114.554 0.136 0.000 2.746 141 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 141 T C 1.864 176.468 174.700 -0.160 0.000 1.039 141 T CA 1.616 63.746 62.100 0.049 0.000 1.142 141 T CB -0.639 68.440 68.868 0.352 0.000 0.866 141 T HN 0.288 nan 8.240 nan 0.000 0.444 142 L N 1.414 122.631 121.223 -0.010 0.000 2.027 142 L HA 0.182 4.522 4.340 -0.000 0.000 0.206 142 L C 2.609 179.427 176.870 -0.088 0.000 1.074 142 L CA 2.042 56.831 54.840 -0.085 0.000 0.745 142 L CB -1.224 40.915 42.059 0.133 0.000 0.898 142 L HN 0.269 nan 8.230 nan 0.000 0.433 143 G N -1.519 107.260 108.800 -0.034 0.000 2.442 143 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 143 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 143 G C 1.711 176.538 174.900 -0.121 0.000 1.141 143 G CA 1.055 46.127 45.100 -0.048 0.000 0.763 143 G HN 0.521 nan 8.290 nan 0.000 0.554 144 S N -0.262 115.295 115.700 -0.238 0.000 2.356 144 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 144 S C 2.454 176.928 174.600 -0.211 0.000 1.032 144 S CA 1.696 59.734 58.200 -0.270 0.000 1.005 144 S CB -0.284 62.632 63.200 -0.473 0.000 0.867 144 S HN 0.120 nan 8.310 nan 0.000 0.449 145 V N 2.075 121.834 119.914 -0.258 0.000 2.453 145 V HA -0.031 4.089 4.120 -0.000 0.000 0.247 145 V C 2.424 178.423 176.094 -0.159 0.000 1.048 145 V CA 1.451 63.605 62.300 -0.243 0.000 1.049 145 V CB -0.763 30.864 31.823 -0.325 0.000 0.672 145 V HN 0.465 nan 8.190 nan 0.000 0.457 146 L N -0.039 121.105 121.223 -0.132 0.000 2.127 146 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 146 L C 2.530 179.348 176.870 -0.088 0.000 1.089 146 L CA 1.882 56.668 54.840 -0.091 0.000 0.757 146 L CB -0.431 41.590 42.059 -0.063 0.000 0.899 146 L HN 0.428 nan 8.230 nan 0.000 0.434 147 E N -0.283 119.868 120.200 -0.083 0.000 2.170 147 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 147 E C 1.717 178.305 176.600 -0.020 0.000 0.981 147 E CA 0.694 57.049 56.400 -0.076 0.000 0.830 147 E CB 0.202 29.887 29.700 -0.025 0.000 0.775 147 E HN 0.338 nan 8.360 nan 0.000 0.470 148 D N 0.655 121.047 120.400 -0.013 0.000 2.077 148 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 148 D C 1.893 178.192 176.300 -0.003 0.000 0.986 148 D CA 1.397 55.403 54.000 0.010 0.000 0.829 148 D CB -0.045 40.713 40.800 -0.069 0.000 0.983 148 D HN 0.157 nan 8.370 nan 0.000 0.453 149 Q N -0.324 119.444 119.800 -0.055 0.000 2.096 149 Q HA -0.201 4.138 4.340 -0.000 0.000 0.204 149 Q C 2.033 178.011 176.000 -0.038 0.000 0.982 149 Q CA 1.588 57.361 55.803 -0.051 0.000 0.850 149 Q CB -0.095 28.602 28.738 -0.069 0.000 0.901 149 Q HN 0.237 nan 8.270 nan 0.000 0.422 150 E N -0.065 120.097 120.200 -0.062 0.000 2.110 150 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 150 E C 1.720 178.272 176.600 -0.080 0.000 0.988 150 E CA 1.292 57.637 56.400 -0.091 0.000 0.804 150 E CB -0.050 29.562 29.700 -0.148 0.000 0.745 150 E HN 0.385 nan 8.360 nan 0.000 0.458 151 H N 0.200 119.249 119.070 -0.035 0.000 2.389 151 H HA -0.016 4.540 4.556 -0.001 0.000 0.299 151 H C 1.982 177.292 175.328 -0.030 0.000 1.081 151 H CA 1.604 57.634 56.048 -0.030 0.000 1.345 151 H CB 0.042 29.786 29.762 -0.030 0.000 1.393 151 H HN 0.364 nan 8.280 nan 0.000 0.520 152 Q N -0.091 119.764 119.800 0.091 0.000 2.181 152 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 152 Q C 2.413 178.425 176.000 0.020 0.000 0.980 152 Q CA 1.216 57.038 55.803 0.033 0.000 0.862 152 Q CB 0.096 28.834 28.738 0.001 0.000 0.905 152 Q HN 0.191 nan 8.270 nan 0.000 0.429 153 V N 0.762 120.683 119.914 0.011 0.000 2.759 153 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 153 V C 1.913 178.012 176.094 0.009 0.000 1.080 153 V CA 1.328 63.628 62.300 0.000 0.000 1.101 153 V CB -0.674 31.140 31.823 -0.015 0.000 0.698 153 V HN 0.337 nan 8.190 nan 0.000 0.477 154 A N -0.343 122.495 122.820 0.031 0.000 2.264 154 A HA -0.105 4.215 4.320 -0.000 0.000 0.207 154 A C 1.953 179.555 177.584 0.030 0.000 1.196 154 A CA 1.006 53.068 52.037 0.042 0.000 0.778 154 A CB -0.396 18.663 19.000 0.099 0.000 0.779 154 A HN 0.556 nan 8.150 nan 0.000 0.483 155 K N -0.305 120.106 120.400 0.019 0.000 2.358 155 K HA 0.163 4.483 4.320 -0.000 0.000 0.197 155 K C 0.749 177.351 176.600 0.004 0.000 1.025 155 K CA -0.010 56.282 56.287 0.009 0.000 1.104 155 K CB 0.440 32.942 32.500 0.004 0.000 0.855 155 K HN 0.672 nan 8.250 nan 0.000 0.531 182 A N -0.231 122.584 122.820 -0.008 0.000 2.382 182 A HA 0.504 4.824 4.320 -0.000 0.000 0.228 182 A C 1.541 179.163 177.584 0.064 0.000 1.217 182 A CA 1.412 53.457 52.037 0.013 0.000 0.923 182 A CB 0.181 19.176 19.000 -0.008 0.000 0.979 182 A HN 0.473 nan 8.150 nan 0.000 0.515 183 E N 0.794 121.032 120.200 0.062 0.000 2.072 183 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 183 E C -0.862 175.862 176.600 0.207 0.000 0.985 183 E CA 1.259 57.744 56.400 0.141 0.000 0.801 183 E CB -0.445 29.309 29.700 0.091 0.000 0.750 183 E HN 0.403 nan 8.360 nan 0.000 0.452 184 P HA -0.184 nan 4.420 nan 0.000 0.215 184 P C 1.008 178.397 177.300 0.149 0.000 1.157 184 P CA 2.141 65.309 63.100 0.114 0.000 0.874 184 P CB -0.097 31.640 31.700 0.061 0.000 0.790 185 A N -1.285 121.624 122.820 0.149 0.000 1.933 185 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 185 A C 2.118 179.891 177.584 0.315 0.000 1.175 185 A CA 1.408 53.552 52.037 0.179 0.000 0.628 185 A CB -1.815 17.270 19.000 0.142 0.000 0.814 185 A HN 0.158 nan 8.150 nan 0.000 0.444 186 F N 0.826 120.886 119.950 0.184 0.000 2.075 186 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 186 F C 1.907 177.885 175.800 0.296 0.000 1.113 186 F CA 1.810 59.967 58.000 0.261 0.000 1.218 186 F CB -0.429 38.623 39.000 0.087 0.000 0.984 186 F HN 0.139 nan 8.300 nan 0.000 0.472 187 L N -0.522 120.726 121.223 0.042 0.000 2.079 187 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 187 L C 2.533 179.330 176.870 -0.122 0.000 1.081 187 L CA 1.896 56.664 54.840 -0.119 0.000 0.752 187 L CB -1.115 40.971 42.059 0.045 0.000 0.896 187 L HN 0.314 nan 8.230 nan 0.000 0.433 188 H N -0.078 118.943 119.070 -0.082 0.000 2.276 188 H HA -0.099 4.457 4.556 0.000 0.000 0.301 188 H C 2.174 177.390 175.328 -0.187 0.000 1.073 188 H CA 1.798 57.788 56.048 -0.097 0.000 1.311 188 H CB -0.264 29.475 29.762 -0.037 0.000 1.379 188 H HN 0.188 nan 8.280 nan 0.000 0.494 189 G N 0.565 109.345 108.800 -0.034 0.000 2.450 189 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 189 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 189 G C 1.656 176.053 174.900 -0.839 0.000 1.130 189 G CA 0.933 45.793 45.100 -0.400 0.000 0.760 189 G HN 0.415 nan 8.290 nan 0.000 0.557 190 L N 0.732 121.548 121.223 -0.678 0.000 2.017 190 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 190 L C 2.545 179.163 176.870 -0.419 0.000 1.073 190 L CA 1.913 56.422 54.840 -0.552 0.000 0.745 190 L CB -0.574 41.167 42.059 -0.531 0.000 0.894 190 L HN 0.100 nan 8.230 nan 0.000 0.432 191 E N -0.177 119.793 120.200 -0.383 0.000 2.118 191 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 191 E C 2.239 178.614 176.600 -0.375 0.000 0.992 191 E CA 1.424 57.618 56.400 -0.344 0.000 0.804 191 E CB -0.492 28.999 29.700 -0.347 0.000 0.741 191 E HN 0.562 nan 8.360 nan 0.000 0.458 192 S N 1.120 116.557 115.700 -0.439 0.000 2.368 192 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 192 S C 2.181 176.540 174.600 -0.402 0.000 1.030 192 S CA 0.808 58.784 58.200 -0.374 0.000 0.999 192 S CB -0.289 62.718 63.200 -0.322 0.000 0.844 192 S HN 0.182 nan 8.310 nan 0.000 0.459 193 L N 0.954 121.871 121.223 -0.510 0.000 2.046 193 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 193 L C 2.242 178.480 176.870 -1.053 0.000 1.077 193 L CA 1.127 55.516 54.840 -0.753 0.000 0.747 193 L CB -0.504 41.184 42.059 -0.617 0.000 0.896 193 L HN 0.311 nan 8.230 nan 0.000 0.432 194 I N -1.023 119.229 120.570 -0.531 0.000 2.252 194 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 194 I C 2.679 178.739 176.117 -0.095 0.000 1.102 194 I CA 0.670 61.856 61.300 -0.190 0.000 1.385 194 I CB -0.355 37.579 38.000 -0.111 0.000 1.064 194 I HN 0.253 nan 8.210 nan 0.000 0.414 195 R N 1.168 121.565 120.500 -0.172 0.000 2.083 195 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 195 R C 2.335 178.599 176.300 -0.060 0.000 1.137 195 R CA 1.524 57.566 56.100 -0.097 0.000 0.951 195 R CB -1.765 28.457 30.300 -0.129 0.000 0.851 195 R HN 0.427 nan 8.270 nan 0.000 0.434 196 G N 0.910 109.610 108.800 -0.167 0.000 2.513 196 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 196 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 196 G C 1.216 176.173 174.900 0.095 0.000 1.160 196 G CA 0.933 45.971 45.100 -0.104 0.000 0.767 196 G HN 0.191 nan 8.290 nan 0.000 0.571 197 F N 1.094 121.136 119.950 0.154 0.000 2.113 197 F HA 0.087 4.614 4.527 -0.000 0.000 0.297 197 F C 2.703 178.584 175.800 0.136 0.000 1.103 197 F CA 0.903 59.011 58.000 0.180 0.000 1.248 197 F CB -1.159 38.099 39.000 0.429 0.000 0.999 197 F HN 0.245 nan 8.300 nan 0.000 0.475 198 E N 0.187 120.702 120.200 0.525 0.000 2.147 198 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 198 E C 2.346 179.034 176.600 0.147 0.000 1.005 198 E CA 1.627 58.243 56.400 0.361 0.000 0.810 198 E CB -0.369 29.488 29.700 0.262 0.000 0.736 198 E HN 0.192 nan 8.360 nan 0.000 0.460 199 V N 1.984 121.962 119.914 0.106 0.000 2.307 199 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 199 V C 2.454 178.561 176.094 0.023 0.000 1.045 199 V CA 1.795 64.124 62.300 0.048 0.000 1.024 199 V CB -0.593 31.249 31.823 0.031 0.000 0.651 199 V HN 0.325 nan 8.190 nan 0.000 0.449 200 Q N -0.385 119.432 119.800 0.029 0.000 2.170 200 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 200 Q C 2.269 178.208 176.000 -0.103 0.000 0.976 200 Q CA 1.302 57.091 55.803 -0.023 0.000 0.858 200 Q CB -0.608 28.129 28.738 -0.003 0.000 0.907 200 Q HN 0.406 nan 8.270 nan 0.000 0.433 201 L N 1.637 122.768 121.223 -0.153 0.000 2.131 201 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 201 L C 2.143 178.948 176.870 -0.108 0.000 1.092 201 L CA 2.175 56.880 54.840 -0.224 0.000 0.759 201 L CB -1.272 40.630 42.059 -0.262 0.000 0.903 201 L HN 0.430 nan 8.230 nan 0.000 0.435 202 T N -3.422 111.105 114.554 -0.044 0.000 3.107 202 T HA 0.344 4.694 4.350 -0.000 0.000 0.249 202 T C 0.841 175.527 174.700 -0.023 0.000 1.096 202 T CA 0.156 62.243 62.100 -0.022 0.000 1.012 202 T CB 0.046 68.917 68.868 0.006 0.000 0.977 202 T HN 0.195 nan 8.240 nan 0.000 0.527 203 A N 0.959 123.761 122.820 -0.030 0.000 2.371 203 A HA 0.671 4.990 4.320 -0.000 0.000 0.257 203 A C 1.163 178.729 177.584 -0.030 0.000 1.089 203 A CA -0.546 51.476 52.037 -0.024 0.000 0.794 203 A CB 0.205 19.193 19.000 -0.020 0.000 1.029 203 A HN 0.398 nan 8.150 nan 0.000 0.488 204 L N 1.526 122.736 121.223 -0.021 0.000 2.071 204 L HA 0.090 4.430 4.340 -0.000 0.000 0.201 204 L C 0.630 177.486 176.870 -0.022 0.000 1.076 204 L CA 0.428 55.254 54.840 -0.022 0.000 0.755 204 L CB -0.597 41.452 42.059 -0.016 0.000 0.915 204 L HN 0.756 nan 8.230 nan 0.000 0.445 205 L N 0.000 121.214 121.223 -0.016 0.000 2.949 205 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 205 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 205 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502