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 3kaz_1_A DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP ASTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMH 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.635 174.600 0.058 0.000 1.055 13 S CA 0.000 58.224 58.200 0.041 0.000 1.107 13 S CB 0.000 63.233 63.200 0.056 0.000 0.593 14 E N 1.336 121.514 120.200 -0.037 0.000 2.150 14 E HA -0.195 4.152 4.350 -0.006 0.000 0.193 14 E C 1.498 178.097 176.600 -0.002 0.000 0.985 14 E CA 1.552 57.855 56.400 -0.162 0.000 0.814 14 E CB -0.386 28.927 29.700 -0.644 0.000 0.752 14 E HN 0.601 nan 8.360 nan 0.000 0.466 15 Q N 1.169 120.966 119.800 -0.005 0.000 2.084 15 Q HA -0.107 4.229 4.340 -0.006 0.000 0.202 15 Q C 2.053 178.088 176.000 0.057 0.000 0.978 15 Q CA 1.897 57.715 55.803 0.025 0.000 0.844 15 Q CB -0.096 28.648 28.738 0.010 0.000 0.898 15 Q HN 0.258 nan 8.270 nan 0.000 0.426 16 K N -0.148 120.289 120.400 0.061 0.000 2.097 16 K HA -0.078 4.238 4.320 -0.006 0.000 0.206 16 K C 2.114 178.769 176.600 0.091 0.000 1.049 16 K CA 1.581 57.907 56.287 0.064 0.000 0.933 16 K CB -0.113 32.421 32.500 0.056 0.000 0.717 16 K HN 0.189 nan 8.250 nan 0.000 0.442 17 T N 1.631 116.275 114.554 0.149 0.000 2.857 17 T HA -0.022 4.325 4.350 -0.006 0.000 0.266 17 T C 1.748 176.547 174.700 0.165 0.000 1.048 17 T CA 0.849 63.053 62.100 0.173 0.000 1.139 17 T CB -0.001 69.042 68.868 0.292 0.000 0.874 17 T HN 0.108 nan 8.240 nan 0.000 0.455 18 L N 0.527 121.862 121.223 0.188 0.000 2.341 18 L HA 0.064 4.401 4.340 -0.006 0.000 0.214 18 L C 2.654 179.589 176.870 0.110 0.000 1.115 18 L CA 0.473 55.413 54.840 0.165 0.000 0.820 18 L CB -0.354 41.802 42.059 0.162 0.000 0.944 18 L HN 0.067 nan 8.230 nan 0.000 0.452 19 E N 0.779 121.027 120.200 0.079 0.000 2.065 19 E HA -0.205 4.142 4.350 -0.006 0.000 0.201 19 E C -0.390 176.234 176.600 0.040 0.000 1.016 19 E CA 1.673 58.103 56.400 0.050 0.000 0.818 19 E CB -1.585 28.135 29.700 0.034 0.000 0.749 19 E HN 0.400 nan 8.360 nan 0.000 0.453 20 P HA -0.044 nan 4.420 nan 0.000 0.221 20 P C 1.782 179.087 177.300 0.009 0.000 1.150 20 P CA 0.796 63.897 63.100 0.001 0.000 0.800 20 P CB 0.029 31.727 31.700 -0.002 0.000 0.787 21 V N 0.595 120.564 119.914 0.091 0.000 2.261 21 V HA -0.230 3.886 4.120 -0.006 0.000 0.246 21 V C 2.677 178.919 176.094 0.246 0.000 1.047 21 V CA 1.640 64.064 62.300 0.207 0.000 1.015 21 V CB -1.117 30.848 31.823 0.236 0.000 0.642 21 V HN -0.020 nan 8.190 nan 0.000 0.446 22 I N -0.363 120.335 120.570 0.213 0.000 2.163 22 I HA -0.241 3.925 4.170 -0.006 0.000 0.243 22 I C 2.607 178.769 176.117 0.074 0.000 1.085 22 I CA 1.467 62.890 61.300 0.205 0.000 1.347 22 I CB -0.462 37.597 38.000 0.099 0.000 1.044 22 I HN 0.212 nan 8.210 nan 0.000 0.408 23 K N 0.239 120.639 120.400 -0.001 0.000 2.147 23 K HA -0.103 4.214 4.320 -0.006 0.000 0.205 23 K C 2.069 178.571 176.600 -0.164 0.000 1.049 23 K CA 1.562 57.807 56.287 -0.070 0.000 0.936 23 K CB -0.677 31.784 32.500 -0.065 0.000 0.722 23 K HN 0.380 nan 8.250 nan 0.000 0.446 24 T N -0.461 113.944 114.554 -0.247 0.000 2.939 24 T HA 0.003 4.349 4.350 -0.006 0.000 0.254 24 T C 1.505 175.820 174.700 -0.642 0.000 1.041 24 T CA 0.962 62.748 62.100 -0.525 0.000 1.142 24 T CB -0.109 68.247 68.868 -0.854 0.000 0.874 24 T HN 0.227 nan 8.240 nan 0.000 0.452 25 Y N -0.689 119.425 120.300 -0.309 0.000 2.483 25 Y HA 0.264 4.811 4.550 -0.006 0.000 0.258 25 Y C 1.677 177.185 175.900 -0.652 0.000 1.083 25 Y CA -0.021 57.773 58.100 -0.510 0.000 1.283 25 Y CB 0.646 38.748 38.460 -0.598 0.000 1.178 25 Y HN 0.230 nan 8.280 nan 0.000 0.515 26 H N 0.204 119.201 119.070 -0.122 0.000 2.469 26 H HA 0.260 4.812 4.556 -0.006 0.000 0.286 26 H C -0.208 174.920 175.328 -0.333 0.000 1.106 26 H CA -0.007 55.902 56.048 -0.230 0.000 1.055 26 H CB 0.393 30.111 29.762 -0.072 0.000 1.618 26 H HN 0.244 nan 8.280 nan 0.000 0.559 27 Q N 0.307 119.921 119.800 -0.310 0.000 2.227 27 Q HA 0.398 4.734 4.340 -0.006 0.000 0.245 27 Q C -0.443 175.271 176.000 -0.478 0.000 0.926 27 Q CA -0.166 55.479 55.803 -0.263 0.000 0.895 27 Q CB 1.758 30.393 28.738 -0.171 0.000 1.230 27 Q HN 0.176 nan 8.270 nan 0.000 0.450 28 F N 0.145 120.068 119.950 -0.046 0.000 2.599 28 F HA 0.230 4.755 4.527 -0.004 0.000 0.311 28 F C 0.408 176.180 175.800 -0.046 0.000 1.076 28 F CA -1.107 56.861 58.000 -0.054 0.000 0.937 28 F CB 1.819 40.781 39.000 -0.064 0.000 1.282 28 F HN 0.271 nan 8.300 nan 0.000 0.460 29 E N 2.462 122.776 120.200 0.190 0.000 2.390 29 E HA 0.190 4.537 4.350 -0.006 0.000 0.261 29 E C -2.305 174.336 176.600 0.067 0.000 1.076 29 E CA -1.713 54.737 56.400 0.084 0.000 0.905 29 E CB -0.192 29.543 29.700 0.059 0.000 0.984 29 E HN 0.209 nan 8.360 nan 0.000 0.427 30 P HA 0.177 nan 4.420 nan 0.000 0.271 30 P C -0.623 176.686 177.300 0.014 0.000 1.216 30 P CA 0.136 63.249 63.100 0.023 0.000 0.771 30 P CB 0.635 32.343 31.700 0.014 0.000 0.864 31 D N 3.450 123.853 120.400 0.005 0.000 2.688 31 D HA 0.159 4.795 4.640 -0.006 0.000 0.210 31 D C -2.209 174.088 176.300 -0.005 0.000 1.333 31 D CA -1.510 52.489 54.000 -0.002 0.000 0.920 31 D CB 1.516 42.310 40.800 -0.009 0.000 1.554 31 D HN 0.037 nan 8.370 nan 0.000 0.579 32 P HA 0.064 nan 4.420 nan 0.000 0.237 32 P C 0.917 178.217 177.300 0.001 0.000 1.178 32 P CA 0.495 63.595 63.100 0.001 0.000 0.766 32 P CB 0.346 32.048 31.700 0.003 0.000 0.876 33 T N -1.324 113.230 114.554 -0.001 0.000 3.100 33 T HA 0.047 4.394 4.350 -0.006 0.000 0.253 33 T C 0.926 175.627 174.700 0.001 0.000 1.118 33 T CA 0.745 62.846 62.100 0.002 0.000 1.058 33 T CB -0.256 68.613 68.868 0.002 0.000 0.953 33 T HN 0.326 nan 8.240 nan 0.000 0.515 34 T N -1.142 113.405 114.554 -0.011 0.000 2.942 34 T HA 0.573 4.919 4.350 -0.006 0.000 0.289 34 T C -0.574 174.117 174.700 -0.014 0.000 1.044 34 T CA -1.065 61.023 62.100 -0.020 0.000 1.023 34 T CB 1.589 70.413 68.868 -0.072 0.000 1.123 34 T HN 0.080 nan 8.240 nan 0.000 0.512 35 C N 3.201 122.504 119.300 0.005 0.000 2.351 35 C HA 0.879 5.335 4.460 -0.006 0.000 0.326 35 C C 0.274 175.221 174.990 -0.071 0.000 1.272 35 C CA 0.084 59.118 59.018 0.026 0.000 1.650 35 C CB -0.321 27.501 27.740 0.136 0.000 2.257 35 C HN 1.222 nan 8.230 nan 0.000 0.505 36 T N 2.504 116.956 114.554 -0.170 0.000 2.893 36 T HA 0.793 5.139 4.350 -0.006 0.000 0.291 36 T C -0.624 173.832 174.700 -0.407 0.000 1.028 36 T CA -0.499 61.373 62.100 -0.379 0.000 0.995 36 T CB 1.701 70.440 68.868 -0.215 0.000 1.051 36 T HN 0.963 nan 8.240 nan 0.000 0.470 37 S N 1.389 116.685 115.700 -0.673 0.000 2.567 37 S HA 0.619 5.085 4.470 -0.006 0.000 0.270 37 S C -2.087 172.351 174.600 -0.270 0.000 1.152 37 S CA -0.892 57.059 58.200 -0.414 0.000 0.835 37 S CB 1.592 64.572 63.200 -0.366 0.000 1.115 37 S HN 0.949 nan 8.310 nan 0.000 0.459 38 L N 4.753 125.925 121.223 -0.084 0.000 2.333 38 L HA 0.640 4.976 4.340 -0.006 0.000 0.280 38 L C -1.597 175.282 176.870 0.014 0.000 1.004 38 L CA -0.594 54.228 54.840 -0.031 0.000 0.820 38 L CB 1.124 43.151 42.059 -0.054 0.000 1.247 38 L HN 0.638 nan 8.230 nan 0.000 0.416 39 I N 3.910 124.515 120.570 0.059 0.000 2.493 39 I HA 0.480 4.646 4.170 -0.006 0.000 0.298 39 I C 0.268 176.415 176.117 0.050 0.000 0.998 39 I CA -0.357 60.995 61.300 0.086 0.000 1.137 39 I CB 2.028 40.125 38.000 0.162 0.000 1.310 39 I HN 0.526 nan 8.210 nan 0.000 0.445 40 T N 5.031 119.612 114.554 0.045 0.000 2.863 40 T HA 0.545 4.891 4.350 -0.006 0.000 0.285 40 T C -0.583 174.147 174.700 0.051 0.000 1.009 40 T CA -0.616 61.506 62.100 0.037 0.000 0.989 40 T CB 2.172 71.051 68.868 0.018 0.000 1.004 40 T HN 0.452 nan 8.240 nan 0.000 0.455 41 Q N 1.945 121.780 119.800 0.059 0.000 2.263 41 Q HA 0.401 4.738 4.340 -0.006 0.000 0.266 41 Q C -1.228 174.799 176.000 0.045 0.000 1.002 41 Q CA -0.506 55.329 55.803 0.053 0.000 0.790 41 Q CB 1.152 29.935 28.738 0.074 0.000 1.272 41 Q HN 0.504 nan 8.270 nan 0.000 0.435 42 R N 3.470 123.970 120.500 0.001 0.000 2.308 42 R HA 0.534 4.870 4.340 -0.006 0.000 0.305 42 R C -0.412 175.826 176.300 -0.103 0.000 1.053 42 R CA -0.527 55.547 56.100 -0.043 0.000 0.957 42 R CB 0.826 31.031 30.300 -0.159 0.000 1.022 42 R HN 0.512 nan 8.270 nan 0.000 0.461 43 I N 3.487 124.014 120.570 -0.072 0.000 2.466 43 I HA 0.151 4.317 4.170 -0.006 0.000 0.289 43 I C 0.205 176.272 176.117 -0.084 0.000 1.026 43 I CA -0.819 60.447 61.300 -0.056 0.000 1.078 43 I CB 1.606 39.630 38.000 0.040 0.000 1.249 43 I HN 0.560 nan 8.210 nan 0.000 0.429 44 H N 5.477 124.611 119.070 0.106 0.000 2.966 44 H HA 0.579 5.132 4.556 -0.006 0.000 0.217 44 H C 0.069 175.462 175.328 0.108 0.000 1.906 44 H CA -0.005 56.114 56.048 0.118 0.000 1.351 44 H CB 0.181 29.978 29.762 0.059 0.000 1.722 44 H HN 0.657 nan 8.280 nan 0.000 0.562 45 A N 2.130 125.053 122.820 0.172 0.000 2.606 45 A HA 0.554 4.871 4.320 -0.006 0.000 0.293 45 A C -2.839 174.808 177.584 0.104 0.000 1.082 45 A CA -1.772 50.339 52.037 0.124 0.000 0.685 45 A CB 1.665 20.719 19.000 0.090 0.000 1.284 45 A HN 0.045 nan 8.150 nan 0.000 0.408 46 P HA 0.326 nan 4.420 nan 0.000 0.271 46 P C 0.853 178.178 177.300 0.043 0.000 1.218 46 P CA 0.509 63.637 63.100 0.047 0.000 0.780 46 P CB 0.907 32.627 31.700 0.033 0.000 0.901 47 A N 2.423 125.254 122.820 0.018 0.000 2.019 47 A HA -0.177 4.140 4.320 -0.006 0.000 0.219 47 A C 2.019 179.648 177.584 0.076 0.000 1.164 47 A CA 2.118 54.174 52.037 0.032 0.000 0.644 47 A CB -1.707 17.270 19.000 -0.038 0.000 0.805 47 A HN 0.619 nan 8.150 nan 0.000 0.449 48 S N -0.788 114.940 115.700 0.047 0.000 2.507 48 S HA -0.030 4.436 4.470 -0.006 0.000 0.235 48 S C 1.433 176.076 174.600 0.073 0.000 0.988 48 S CA 1.264 59.506 58.200 0.069 0.000 0.944 48 S CB -0.347 62.870 63.200 0.028 0.000 0.762 48 S HN 0.268 nan 8.310 nan 0.000 0.526 49 V N 0.479 120.428 119.914 0.060 0.000 2.672 49 V HA 0.076 4.192 4.120 -0.006 0.000 0.242 49 V C 2.481 178.596 176.094 0.035 0.000 1.059 49 V CA 0.744 63.067 62.300 0.039 0.000 1.081 49 V CB -0.326 31.517 31.823 0.035 0.000 0.752 49 V HN 0.402 nan 8.190 nan 0.000 0.472 50 V N 0.021 119.970 119.914 0.059 0.000 2.307 50 V HA -0.264 3.853 4.120 -0.006 0.000 0.245 50 V C 2.144 178.270 176.094 0.053 0.000 1.045 50 V CA 2.426 64.751 62.300 0.042 0.000 1.024 50 V CB -0.676 31.188 31.823 0.068 0.000 0.651 50 V HN 0.793 nan 8.190 nan 0.000 0.449 51 W N 2.018 123.277 121.300 -0.068 0.000 2.335 51 W HA -0.144 4.512 4.660 -0.006 0.000 0.311 51 W C -0.540 175.937 176.519 -0.070 0.000 1.213 51 W CA 1.837 59.141 57.345 -0.069 0.000 1.274 51 W CB -1.521 27.905 29.460 -0.057 0.000 1.148 51 W HN 0.352 nan 8.180 nan 0.000 0.498 52 P HA -0.214 nan 4.420 nan 0.000 0.217 52 P C 1.809 178.934 177.300 -0.293 0.000 1.148 52 P CA 1.488 64.398 63.100 -0.317 0.000 0.828 52 P CB -0.317 31.306 31.700 -0.128 0.000 0.783 53 L N -1.309 119.770 121.223 -0.239 0.000 2.083 53 L HA -0.143 4.193 4.340 -0.006 0.000 0.209 53 L C 2.173 178.826 176.870 -0.362 0.000 1.083 53 L CA 1.729 56.424 54.840 -0.243 0.000 0.752 53 L CB -1.525 40.380 42.059 -0.258 0.000 0.899 53 L HN -0.004 nan 8.230 nan 0.000 0.433 54 I N -0.872 119.410 120.570 -0.480 0.000 2.333 54 I HA -0.146 4.020 4.170 -0.006 0.000 0.246 54 I C 2.574 178.467 176.117 -0.374 0.000 1.106 54 I CA 0.873 61.901 61.300 -0.453 0.000 1.411 54 I CB -0.961 36.843 38.000 -0.328 0.000 1.082 54 I HN 0.236 nan 8.210 nan 0.000 0.420 55 R N 1.456 121.538 120.500 -0.697 0.000 2.189 55 R HA -0.081 4.255 4.340 -0.006 0.000 0.218 55 R C 1.150 177.285 176.300 -0.275 0.000 1.074 55 R CA 0.529 56.217 56.100 -0.688 0.000 0.991 55 R CB -0.454 29.118 30.300 -1.214 0.000 0.883 55 R HN -0.068 nan 8.270 nan 0.000 0.457 56 R N 0.833 121.212 120.500 -0.201 0.000 2.878 56 R HA 0.013 4.350 4.340 -0.006 0.000 0.239 56 R C 0.293 176.606 176.300 0.022 0.000 1.515 56 R CA -0.112 55.949 56.100 -0.065 0.000 1.210 56 R CB -1.385 28.877 30.300 -0.063 0.000 1.209 56 R HN 0.172 nan 8.270 nan 0.000 0.610 57 F N 1.372 121.263 119.950 -0.098 0.000 2.202 57 F HA -0.204 4.319 4.527 -0.006 0.000 0.301 57 F C 1.511 177.269 175.800 -0.069 0.000 1.082 57 F CA 1.855 59.809 58.000 -0.078 0.000 1.313 57 F CB 0.102 39.065 39.000 -0.061 0.000 1.024 57 F HN 0.510 nan 8.300 nan 0.000 0.495 58 D N -0.154 120.227 120.400 -0.032 0.000 2.350 58 D HA -0.158 4.478 4.640 -0.006 0.000 0.216 58 D C 0.502 176.722 176.300 -0.132 0.000 0.968 58 D CA 0.726 54.671 54.000 -0.091 0.000 0.894 58 D CB -0.382 40.414 40.800 -0.007 0.000 0.909 58 D HN 0.250 nan 8.370 nan 0.000 0.520 59 N N -0.520 118.110 118.700 -0.118 0.000 2.642 59 N HA 0.170 4.907 4.740 -0.006 0.000 0.308 59 N C -2.167 173.297 175.510 -0.077 0.000 1.914 59 N CA -1.209 51.789 53.050 -0.086 0.000 0.893 59 N CB 1.057 39.522 38.487 -0.038 0.000 1.322 59 N HN -0.051 nan 8.380 nan 0.000 0.490 60 P HA -0.102 nan 4.420 nan 0.000 0.226 60 P C 0.896 178.042 177.300 -0.256 0.000 1.153 60 P CA 0.824 63.794 63.100 -0.215 0.000 0.777 60 P CB 0.300 31.775 31.700 -0.374 0.000 0.794 61 E N 1.074 121.165 120.200 -0.182 0.000 2.267 61 E HA -0.217 4.129 4.350 -0.006 0.000 0.197 61 E C 1.937 178.456 176.600 -0.136 0.000 0.998 61 E CA 0.925 57.225 56.400 -0.165 0.000 0.830 61 E CB -0.898 28.732 29.700 -0.117 0.000 0.751 61 E HN 0.272 nan 8.360 nan 0.000 0.491 62 R N -0.009 120.455 120.500 -0.059 0.000 2.235 62 R HA -0.092 4.244 4.340 -0.006 0.000 0.213 62 R C 1.165 177.494 176.300 0.048 0.000 1.059 62 R CA 1.284 57.381 56.100 -0.004 0.000 0.997 62 R CB 0.052 30.371 30.300 0.032 0.000 0.884 62 R HN 0.473 nan 8.270 nan 0.000 0.462 63 Y N -2.513 117.702 120.300 -0.142 0.000 2.672 63 Y HA 0.459 5.005 4.550 -0.006 0.000 0.252 63 Y C -0.828 174.944 175.900 -0.212 0.000 1.132 63 Y CA -0.906 57.100 58.100 -0.156 0.000 1.228 63 Y CB 0.462 38.868 38.460 -0.090 0.000 1.310 63 Y HN -0.326 nan 8.280 nan 0.000 0.549 64 K N 1.262 121.321 120.400 -0.568 0.000 2.259 64 K HA 0.342 4.658 4.320 -0.006 0.000 0.252 64 K C -1.256 175.064 176.600 -0.466 0.000 0.936 64 K CA -0.929 55.032 56.287 -0.542 0.000 0.810 64 K CB 1.615 33.802 32.500 -0.522 0.000 1.143 64 K HN 0.254 nan 8.250 nan 0.000 0.427 65 H N 0.631 119.535 119.070 -0.278 0.000 2.607 65 H HA 0.144 4.696 4.556 -0.006 0.000 0.367 65 H C -0.190 174.943 175.328 -0.326 0.000 1.181 65 H CA 0.422 56.178 56.048 -0.487 0.000 1.402 65 H CB 0.220 29.444 29.762 -0.897 0.000 1.474 65 H HN 0.629 nan 8.280 nan 0.000 0.596 66 F N -1.888 118.099 119.950 0.061 0.000 2.884 66 F HA -0.224 4.301 4.527 -0.003 0.000 0.294 66 F C -0.543 175.229 175.800 -0.046 0.000 0.723 66 F CA -0.200 57.798 58.000 -0.002 0.000 1.294 66 F CB -1.857 37.137 39.000 -0.010 0.000 1.551 66 F HN 0.169 nan 8.300 nan 0.000 0.363 67 V N 1.855 121.784 119.914 0.024 0.000 2.333 67 V HA 0.134 4.250 4.120 -0.006 0.000 0.274 67 V C 1.146 177.223 176.094 -0.029 0.000 1.028 67 V CA -0.047 62.237 62.300 -0.025 0.000 0.851 67 V CB 1.554 33.318 31.823 -0.099 0.000 1.000 67 V HN 0.338 nan 8.190 nan 0.000 0.456 68 K N 4.492 124.884 120.400 -0.014 0.000 2.262 68 K HA 0.205 4.522 4.320 -0.006 0.000 0.200 68 K C 0.911 177.493 176.600 -0.031 0.000 1.049 68 K CA 0.145 56.422 56.287 -0.017 0.000 0.979 68 K CB 0.862 33.360 32.500 -0.004 0.000 0.773 68 K HN 0.482 nan 8.250 nan 0.000 0.474 69 R N -0.514 119.961 120.500 -0.041 0.000 2.664 69 R HA 0.358 4.694 4.340 -0.006 0.000 0.266 69 R C -2.338 173.922 176.300 -0.067 0.000 1.046 69 R CA -0.744 55.327 56.100 -0.049 0.000 0.885 69 R CB 2.275 32.554 30.300 -0.034 0.000 1.254 69 R HN 0.245 nan 8.270 nan 0.000 0.465 70 C N 3.298 122.552 119.300 -0.076 0.000 2.701 70 C HA 0.786 5.242 4.460 -0.006 0.000 0.336 70 C C -1.513 173.429 174.990 -0.080 0.000 1.123 70 C CA -0.463 58.495 59.018 -0.099 0.000 1.326 70 C CB 1.105 28.755 27.740 -0.150 0.000 1.833 70 C HN 0.996 nan 8.230 nan 0.000 0.473 71 R N 4.245 124.704 120.500 -0.068 0.000 2.774 71 R HA 0.791 5.128 4.340 -0.006 0.000 0.272 71 R C -1.899 174.384 176.300 -0.028 0.000 1.000 71 R CA -0.879 55.194 56.100 -0.044 0.000 0.906 71 R CB 0.747 31.032 30.300 -0.024 0.000 1.227 71 R HN 0.404 nan 8.270 nan 0.000 0.468 72 L N 2.419 123.642 121.223 -0.001 0.000 2.360 72 L HA 0.267 4.603 4.340 -0.006 0.000 0.276 72 L C 0.804 177.696 176.870 0.037 0.000 1.121 72 L CA -0.049 54.815 54.840 0.040 0.000 0.845 72 L CB 0.818 42.913 42.059 0.060 0.000 1.143 72 L HN 0.765 nan 8.230 nan 0.000 0.452 73 I N 0.627 121.227 120.570 0.050 0.000 3.968 73 I HA 0.110 4.276 4.170 -0.006 0.000 0.328 73 I C 0.475 176.621 176.117 0.048 0.000 1.290 73 I CA 0.369 61.694 61.300 0.043 0.000 1.163 73 I CB 0.428 38.453 38.000 0.041 0.000 1.024 73 I HN 0.613 nan 8.210 nan 0.000 0.413 74 S N -0.155 115.582 115.700 0.062 0.000 2.542 74 S HA 0.628 5.095 4.470 -0.006 0.000 0.276 74 S C -0.336 174.300 174.600 0.060 0.000 1.148 74 S CA 0.229 58.462 58.200 0.054 0.000 0.886 74 S CB 1.422 64.655 63.200 0.055 0.000 1.109 74 S HN 0.586 nan 8.310 nan 0.000 0.458 75 G N 3.072 111.898 108.800 0.043 0.000 2.796 75 G HA2 -0.090 3.866 3.960 -0.006 0.000 0.571 75 G HA3 -0.090 3.866 3.960 -0.006 0.000 0.571 75 G C -0.500 174.425 174.900 0.041 0.000 1.370 75 G CA 0.233 45.355 45.100 0.036 0.000 0.856 75 G HN 0.694 nan 8.290 nan 0.000 0.538 76 D N 0.343 120.762 120.400 0.032 0.000 2.527 76 D HA 0.406 5.042 4.640 -0.006 0.000 0.224 76 D C 1.544 177.867 176.300 0.040 0.000 1.217 76 D CA 1.360 55.380 54.000 0.034 0.000 0.819 76 D CB 0.541 41.354 40.800 0.021 0.000 1.061 76 D HN 1.786 nan 8.370 nan 0.000 0.515 77 G N 0.937 109.763 108.800 0.043 0.000 2.370 77 G HA2 -0.153 3.804 3.960 -0.006 0.000 0.174 77 G HA3 -0.153 3.804 3.960 -0.006 0.000 0.174 77 G C 0.007 174.895 174.900 -0.020 0.000 1.002 77 G CA -0.453 44.678 45.100 0.052 0.000 0.730 77 G HN 0.094 nan 8.290 nan 0.000 0.497 78 D N -0.093 120.279 120.400 -0.046 0.000 2.549 78 D HA 0.567 5.203 4.640 -0.006 0.000 0.270 78 D C 0.946 177.171 176.300 -0.126 0.000 1.181 78 D CA -0.485 53.470 54.000 -0.076 0.000 1.070 78 D CB 1.181 41.955 40.800 -0.043 0.000 1.154 78 D HN 0.051 nan 8.370 nan 0.000 0.602 79 V N 0.180 120.024 119.914 -0.116 0.000 2.788 79 V HA 0.310 4.427 4.120 -0.006 0.000 0.307 79 V C 1.630 177.675 176.094 -0.082 0.000 1.069 79 V CA 1.634 63.862 62.300 -0.120 0.000 1.173 79 V CB 0.521 32.299 31.823 -0.076 0.000 0.925 79 V HN 0.929 nan 8.190 nan 0.000 0.492 80 G N 3.527 112.280 108.800 -0.079 0.000 2.241 80 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.244 80 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.244 80 G C 0.472 175.353 174.900 -0.032 0.000 0.998 80 G CA 0.189 45.269 45.100 -0.034 0.000 0.621 80 G HN 0.790 nan 8.290 nan 0.000 0.519 81 S N -0.267 115.383 115.700 -0.084 0.000 2.568 81 S HA 0.455 4.921 4.470 -0.006 0.000 0.282 81 S C 0.318 174.983 174.600 0.109 0.000 1.338 81 S CA 0.296 58.497 58.200 0.002 0.000 1.045 81 S CB 1.932 65.141 63.200 0.015 0.000 0.873 81 S HN 0.877 nan 8.310 nan 0.000 0.516 82 V N 4.143 124.177 119.914 0.200 0.000 2.487 82 V HA 0.483 4.599 4.120 -0.006 0.000 0.298 82 V C 0.108 176.342 176.094 0.234 0.000 1.028 82 V CA -0.873 61.575 62.300 0.246 0.000 0.860 82 V CB 1.503 33.413 31.823 0.145 0.000 0.991 82 V HN 0.910 nan 8.190 nan 0.000 0.427 83 R N 2.698 123.334 120.500 0.226 0.000 2.732 83 R HA 0.785 5.121 4.340 -0.006 0.000 0.278 83 R C -0.692 175.601 176.300 -0.012 0.000 0.976 83 R CA -0.811 55.295 56.100 0.011 0.000 0.963 83 R CB 2.358 32.495 30.300 -0.272 0.000 1.150 83 R HN 0.685 nan 8.270 nan 0.000 0.478 84 E N 2.314 122.495 120.200 -0.032 0.000 2.129 84 E HA 0.287 4.633 4.350 -0.006 0.000 0.268 84 E C -1.371 175.196 176.600 -0.055 0.000 0.900 84 E CA -0.871 55.517 56.400 -0.019 0.000 0.755 84 E CB 1.781 31.481 29.700 0.000 0.000 1.117 84 E HN 0.438 nan 8.360 nan 0.000 0.410 85 V N 3.875 123.755 119.914 -0.057 0.000 2.435 85 V HA 0.347 4.463 4.120 -0.006 0.000 0.290 85 V C 0.109 176.179 176.094 -0.040 0.000 1.030 85 V CA -0.669 61.585 62.300 -0.077 0.000 0.881 85 V CB 1.681 33.438 31.823 -0.111 0.000 0.983 85 V HN 0.757 nan 8.190 nan 0.000 0.445 86 T N 4.549 119.079 114.554 -0.039 0.000 2.779 86 T HA 0.622 4.968 4.350 -0.006 0.000 0.280 86 T C -0.938 173.748 174.700 -0.022 0.000 0.987 86 T CA -0.358 61.728 62.100 -0.023 0.000 0.966 86 T CB 1.329 70.188 68.868 -0.015 0.000 0.933 86 T HN 0.529 nan 8.240 nan 0.000 0.442 87 V N 7.189 127.091 119.914 -0.021 0.000 2.715 87 V HA 0.789 4.906 4.120 -0.006 0.000 0.310 87 V C -0.279 175.810 176.094 -0.008 0.000 1.054 87 V CA -1.103 61.195 62.300 -0.003 0.000 0.928 87 V CB 1.491 33.301 31.823 -0.021 0.000 1.007 87 V HN 0.924 nan 8.190 nan 0.000 0.437 88 I N 3.730 124.326 120.570 0.043 0.000 2.750 88 I HA 0.979 5.145 4.170 -0.006 0.000 0.308 88 I C -0.039 176.051 176.117 -0.045 0.000 1.016 88 I CA -0.173 61.138 61.300 0.018 0.000 1.098 88 I CB 2.081 40.121 38.000 0.067 0.000 1.279 88 I HN 0.768 nan 8.210 nan 0.000 0.454 89 S N 1.823 117.467 115.700 -0.094 0.000 2.873 89 S HA 0.514 4.980 4.470 -0.006 0.000 0.303 89 S C 0.816 175.353 174.600 -0.106 0.000 1.222 89 S CA -0.191 57.903 58.200 -0.177 0.000 0.923 89 S CB 0.594 63.664 63.200 -0.216 0.000 1.286 89 S HN 0.945 nan 8.310 nan 0.000 0.571 90 G N 0.322 109.053 108.800 -0.113 0.000 2.443 90 G HA2 0.159 4.115 3.960 -0.006 0.000 0.219 90 G HA3 0.159 4.115 3.960 -0.006 0.000 0.219 90 G C 0.563 175.422 174.900 -0.070 0.000 1.131 90 G CA 0.605 45.660 45.100 -0.075 0.000 0.775 90 G HN 0.596 nan 8.290 nan 0.000 0.547 91 L N 0.336 121.504 121.223 -0.090 0.000 2.454 91 L HA 0.375 4.712 4.340 -0.006 0.000 0.256 91 L C -2.063 174.760 176.870 -0.079 0.000 1.136 91 L CA -2.188 52.602 54.840 -0.084 0.000 0.804 91 L CB 0.329 42.325 42.059 -0.106 0.000 1.181 91 L HN -0.155 nan 8.230 nan 0.000 0.469 92 P HA 0.076 nan 4.420 nan 0.000 0.270 92 P C -0.715 176.544 177.300 -0.069 0.000 1.223 92 P CA -0.356 62.714 63.100 -0.049 0.000 0.785 92 P CB 0.439 32.121 31.700 -0.029 0.000 0.923 93 A N 1.870 124.662 122.820 -0.047 0.000 2.565 93 A HA 0.267 4.584 4.320 -0.006 0.000 0.237 93 A C 0.517 178.064 177.584 -0.063 0.000 1.053 93 A CA 0.815 52.823 52.037 -0.048 0.000 0.755 93 A CB -0.514 18.474 19.000 -0.021 0.000 0.980 93 A HN 0.432 nan 8.150 nan 0.000 0.506 94 S N -0.215 115.429 115.700 -0.093 0.000 2.607 94 S HA 0.731 5.197 4.470 -0.006 0.000 0.303 94 S C -0.135 174.461 174.600 -0.007 0.000 1.086 94 S CA -0.316 57.818 58.200 -0.111 0.000 0.995 94 S CB 1.698 64.679 63.200 -0.365 0.000 1.084 94 S HN 0.952 nan 8.310 nan 0.000 0.507 95 T N 1.645 116.253 114.554 0.089 0.000 2.824 95 T HA 0.676 5.023 4.350 -0.006 0.000 0.282 95 T C -0.974 173.788 174.700 0.104 0.000 0.993 95 T CA -0.510 61.633 62.100 0.072 0.000 0.967 95 T CB 0.609 69.512 68.868 0.058 0.000 0.960 95 T HN 0.652 nan 8.240 nan 0.000 0.441 96 S N 2.592 118.332 115.700 0.067 0.000 2.548 96 S HA 0.800 5.266 4.470 -0.006 0.000 0.286 96 S C -0.366 174.272 174.600 0.063 0.000 1.098 96 S CA -0.788 57.461 58.200 0.081 0.000 0.930 96 S CB 1.699 64.953 63.200 0.091 0.000 1.070 96 S HN 0.904 nan 8.310 nan 0.000 0.480 97 T N -0.319 114.287 114.554 0.086 0.000 2.797 97 T HA 0.689 5.035 4.350 -0.006 0.000 0.279 97 T C -0.875 173.913 174.700 0.147 0.000 0.991 97 T CA -0.683 61.471 62.100 0.091 0.000 0.979 97 T CB 1.065 69.982 68.868 0.082 0.000 0.943 97 T HN 0.743 nan 8.240 nan 0.000 0.444 98 E N 1.717 122.018 120.200 0.168 0.000 2.248 98 E HA 0.475 4.821 4.350 -0.006 0.000 0.267 98 E C -0.752 176.091 176.600 0.405 0.000 0.877 98 E CA -0.985 55.596 56.400 0.302 0.000 0.759 98 E CB 2.745 32.587 29.700 0.237 0.000 1.182 98 E HN 0.572 nan 8.360 nan 0.000 0.418 99 R N 2.454 123.209 120.500 0.426 0.000 2.514 99 R HA 0.331 4.667 4.340 -0.006 0.000 0.301 99 R C -1.147 175.307 176.300 0.255 0.000 0.962 99 R CA -0.916 55.374 56.100 0.316 0.000 0.882 99 R CB 0.902 31.318 30.300 0.194 0.000 1.143 99 R HN 0.368 nan 8.270 nan 0.000 0.452 100 L N 4.277 125.398 121.223 -0.171 0.000 2.315 100 L HA 0.176 4.513 4.340 -0.006 0.000 0.283 100 L C 0.409 177.228 176.870 -0.084 0.000 1.089 100 L CA 0.715 55.323 54.840 -0.387 0.000 0.833 100 L CB 1.042 42.449 42.059 -1.086 0.000 1.170 100 L HN 0.762 nan 8.230 nan 0.000 0.442 101 E N 4.727 124.975 120.200 0.080 0.000 2.290 101 E HA 0.143 4.490 4.350 -0.006 0.000 0.197 101 E C -0.676 176.056 176.600 0.220 0.000 0.948 101 E CA 0.488 56.972 56.400 0.141 0.000 0.895 101 E CB 0.708 30.511 29.700 0.172 0.000 0.865 101 E HN 0.492 nan 8.360 nan 0.000 0.486 102 F N 0.674 120.645 119.950 0.034 0.000 2.639 102 F HA 0.288 4.812 4.527 -0.006 0.000 0.320 102 F C -1.772 174.072 175.800 0.074 0.000 1.128 102 F CA -1.128 56.901 58.000 0.048 0.000 1.037 102 F CB 1.336 40.370 39.000 0.057 0.000 1.288 102 F HN -0.247 nan 8.300 nan 0.000 0.463 103 V N 2.565 122.062 119.914 -0.695 0.000 2.668 103 V HA 0.617 4.734 4.120 -0.006 0.000 0.304 103 V C -1.949 173.757 176.094 -0.648 0.000 1.071 103 V CA -0.428 61.620 62.300 -0.420 0.000 0.894 103 V CB 1.742 33.512 31.823 -0.089 0.000 1.008 103 V HN 0.819 nan 8.190 nan 0.000 0.425 104 D N 3.298 123.455 120.400 -0.404 0.000 2.462 104 D HA 0.333 4.969 4.640 -0.006 0.000 0.245 104 D C 0.073 176.252 176.300 -0.202 0.000 1.122 104 D CA -0.176 53.668 54.000 -0.259 0.000 0.864 104 D CB 2.132 42.878 40.800 -0.090 0.000 1.098 104 D HN 0.686 nan 8.370 nan 0.000 0.541 105 D N 2.415 122.750 120.400 -0.108 0.000 2.269 105 D HA -0.109 4.527 4.640 -0.006 0.000 0.208 105 D C 0.794 176.895 176.300 -0.332 0.000 0.963 105 D CA 0.687 54.623 54.000 -0.107 0.000 0.864 105 D CB 0.573 41.416 40.800 0.071 0.000 0.936 105 D HN 0.469 nan 8.370 nan 0.000 0.505 106 D N -0.245 119.988 120.400 -0.280 0.000 2.120 106 D HA -0.074 4.563 4.640 -0.006 0.000 0.202 106 D C 1.782 177.791 176.300 -0.485 0.000 0.972 106 D CA 0.912 54.699 54.000 -0.356 0.000 0.837 106 D CB -0.167 40.425 40.800 -0.348 0.000 0.989 106 D HN 0.331 nan 8.370 nan 0.000 0.469 107 H N 0.103 118.995 119.070 -0.295 0.000 2.548 107 H HA 0.250 4.803 4.556 -0.006 0.000 0.265 107 H C 0.087 175.109 175.328 -0.510 0.000 0.969 107 H CA 0.228 56.095 56.048 -0.302 0.000 1.155 107 H CB 0.428 30.090 29.762 -0.167 0.000 1.394 107 H HN 0.055 nan 8.280 nan 0.000 0.570 108 R N 0.273 120.321 120.500 -0.754 0.000 3.152 108 R HA -0.113 4.223 4.340 -0.006 0.000 0.252 108 R C -1.180 174.622 176.300 -0.830 0.000 0.930 108 R CA 0.093 55.280 56.100 -1.522 0.000 0.642 108 R CB -1.899 27.660 30.300 -1.235 0.000 1.205 108 R HN -0.046 nan 8.270 nan 0.000 0.452 109 V N 1.959 121.594 119.914 -0.466 0.000 2.656 109 V HA 0.644 4.760 4.120 -0.006 0.000 0.307 109 V C -0.055 176.219 176.094 0.300 0.000 1.051 109 V CA -0.819 61.439 62.300 -0.070 0.000 0.893 109 V CB 2.246 33.832 31.823 -0.395 0.000 0.999 109 V HN 0.331 nan 8.190 nan 0.000 0.426 110 L N 3.407 124.876 121.223 0.409 0.000 2.408 110 L HA 0.857 5.193 4.340 -0.006 0.000 0.268 110 L C -0.485 176.618 176.870 0.390 0.000 0.986 110 L CA 0.050 55.138 54.840 0.414 0.000 0.820 110 L CB 2.288 44.573 42.059 0.377 0.000 1.303 110 L HN 0.722 nan 8.230 nan 0.000 0.411 111 S N 3.836 119.773 115.700 0.396 0.000 2.521 111 S HA 0.808 5.274 4.470 -0.006 0.000 0.295 111 S C -1.005 173.816 174.600 0.368 0.000 1.098 111 S CA -0.501 57.891 58.200 0.321 0.000 0.999 111 S CB 1.097 64.447 63.200 0.250 0.000 1.034 111 S HN 0.540 nan 8.310 nan 0.000 0.483 112 F N 2.812 122.908 119.950 0.244 0.000 2.643 112 F HA 0.880 5.403 4.527 -0.007 0.000 0.314 112 F C -0.802 175.139 175.800 0.234 0.000 1.096 112 F CA -1.129 57.026 58.000 0.259 0.000 0.953 112 F CB 1.304 40.549 39.000 0.408 0.000 1.345 112 F HN 0.768 nan 8.300 nan 0.000 0.468 113 R N 1.286 122.004 120.500 0.363 0.000 2.698 113 R HA 0.737 5.073 4.340 -0.006 0.000 0.275 113 R C -2.227 174.301 176.300 0.380 0.000 1.001 113 R CA -1.070 55.158 56.100 0.212 0.000 0.896 113 R CB 1.755 32.130 30.300 0.126 0.000 1.218 113 R HN 0.620 nan 8.270 nan 0.000 0.462 114 V N 3.019 123.130 119.914 0.327 0.000 2.508 114 V HA 0.043 4.159 4.120 -0.006 0.000 0.281 114 V C 0.921 177.135 176.094 0.200 0.000 1.041 114 V CA -0.089 62.389 62.300 0.296 0.000 1.016 114 V CB 1.358 33.352 31.823 0.286 0.000 0.984 114 V HN 0.728 nan 8.190 nan 0.000 0.478 115 V N 3.887 123.906 119.914 0.175 0.000 2.922 115 V HA 0.437 4.553 4.120 -0.006 0.000 0.242 115 V C 1.014 177.166 176.094 0.096 0.000 1.094 115 V CA 1.249 63.625 62.300 0.126 0.000 1.106 115 V CB 0.452 32.348 31.823 0.121 0.000 0.799 115 V HN 0.932 nan 8.190 nan 0.000 0.474 116 G N -2.485 106.371 108.800 0.095 0.000 2.708 116 G HA2 0.532 4.489 3.960 -0.006 0.000 0.289 116 G HA3 0.532 4.489 3.960 -0.006 0.000 0.289 116 G C 0.530 175.469 174.900 0.065 0.000 1.416 116 G CA 0.138 45.277 45.100 0.065 0.000 0.829 116 G HN 0.715 nan 8.290 nan 0.000 0.480 117 G N -0.390 108.428 108.800 0.031 0.000 2.640 117 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.226 117 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.226 117 G C 0.625 175.548 174.900 0.038 0.000 1.222 117 G CA 1.072 46.190 45.100 0.030 0.000 0.729 117 G HN 1.100 nan 8.290 nan 0.000 0.516 118 E N 1.347 121.620 120.200 0.122 0.000 2.437 118 E HA 0.412 4.758 4.350 -0.006 0.000 0.263 118 E C 1.184 177.887 176.600 0.172 0.000 1.030 118 E CA 0.517 57.054 56.400 0.228 0.000 0.934 118 E CB 0.342 30.131 29.700 0.149 0.000 0.943 118 E HN 0.615 nan 8.360 nan 0.000 0.444 119 H N 2.647 121.722 119.070 0.008 0.000 2.875 119 H HA 0.336 4.888 4.556 -0.007 0.000 0.305 119 H C 1.532 176.859 175.328 -0.001 0.000 1.379 119 H CA 0.569 56.616 56.048 -0.001 0.000 2.034 119 H CB -0.187 29.566 29.762 -0.015 0.000 1.566 119 H HN 0.407 nan 8.280 nan 0.000 0.607 120 R N 0.182 120.765 120.500 0.138 0.000 2.081 120 R HA 0.038 4.374 4.340 -0.006 0.000 0.235 120 R C 0.186 176.516 176.300 0.050 0.000 1.131 120 R CA 0.724 56.857 56.100 0.054 0.000 0.960 120 R CB -0.358 29.944 30.300 0.004 0.000 0.856 120 R HN 0.146 nan 8.270 nan 0.000 0.436 121 L N 2.320 123.582 121.223 0.064 0.000 2.334 121 L HA 0.167 4.503 4.340 -0.006 0.000 0.286 121 L C -0.075 176.857 176.870 0.104 0.000 1.108 121 L CA -0.340 54.549 54.840 0.081 0.000 0.875 121 L CB 0.621 42.734 42.059 0.089 0.000 1.246 121 L HN -0.103 nan 8.230 nan 0.000 0.439 122 K N 1.805 122.261 120.400 0.094 0.000 2.258 122 K HA 0.395 4.711 4.320 -0.006 0.000 0.236 122 K C 0.171 176.833 176.600 0.103 0.000 1.008 122 K CA -0.704 55.642 56.287 0.098 0.000 0.869 122 K CB 1.070 33.608 32.500 0.064 0.000 1.171 122 K HN 0.341 nan 8.250 nan 0.000 0.447 123 N N -0.040 118.719 118.700 0.100 0.000 2.735 123 N HA -0.287 4.449 4.740 -0.006 0.000 0.248 123 N C -1.364 174.190 175.510 0.074 0.000 1.083 123 N CA 0.705 53.800 53.050 0.076 0.000 0.703 123 N CB -1.880 36.628 38.487 0.035 0.000 1.005 123 N HN 0.467 nan 8.380 nan 0.000 0.550 124 Y N 1.399 121.713 120.300 0.023 0.000 2.526 124 Y HA 0.253 4.799 4.550 -0.007 0.000 0.330 124 Y C 0.656 176.538 175.900 -0.030 0.000 1.156 124 Y CA 0.324 58.426 58.100 0.004 0.000 1.419 124 Y CB 0.468 38.945 38.460 0.028 0.000 1.250 124 Y HN 0.146 nan 8.280 nan 0.000 0.540 125 K N 3.789 123.789 120.400 -0.667 0.000 2.527 125 K HA 0.661 4.977 4.320 -0.006 0.000 0.260 125 K C -1.653 174.567 176.600 -0.633 0.000 0.937 125 K CA -0.606 55.389 56.287 -0.486 0.000 0.826 125 K CB 1.492 33.893 32.500 -0.165 0.000 1.359 125 K HN 0.658 nan 8.250 nan 0.000 0.434 126 S N 1.045 116.441 115.700 -0.507 0.000 2.556 126 S HA 0.681 5.148 4.470 -0.006 0.000 0.271 126 S C -1.407 173.200 174.600 0.012 0.000 1.135 126 S CA -0.718 57.369 58.200 -0.190 0.000 0.858 126 S CB 1.828 64.926 63.200 -0.170 0.000 1.114 126 S HN 0.275 nan 8.310 nan 0.000 0.468 127 V N 1.996 122.014 119.914 0.174 0.000 2.531 127 V HA 0.634 4.751 4.120 -0.006 0.000 0.301 127 V C -0.434 175.860 176.094 0.333 0.000 1.034 127 V CA -0.427 61.976 62.300 0.171 0.000 0.865 127 V CB 1.726 33.523 31.823 -0.043 0.000 0.995 127 V HN 1.039 nan 8.190 nan 0.000 0.424 128 T N 3.475 118.231 114.554 0.337 0.000 2.792 128 T HA 0.600 4.946 4.350 -0.006 0.000 0.280 128 T C -0.076 174.813 174.700 0.316 0.000 0.990 128 T CA -0.495 61.831 62.100 0.376 0.000 0.960 128 T CB 1.509 70.596 68.868 0.365 0.000 0.939 128 T HN 0.860 nan 8.240 nan 0.000 0.439 129 S N 1.263 117.157 115.700 0.322 0.000 2.532 129 S HA 0.790 5.256 4.470 -0.006 0.000 0.301 129 S C -0.362 174.329 174.600 0.151 0.000 1.083 129 S CA -0.910 57.395 58.200 0.174 0.000 1.025 129 S CB 1.713 65.019 63.200 0.178 0.000 1.056 129 S HN 0.787 nan 8.310 nan 0.000 0.494 130 V N 0.994 120.945 119.914 0.062 0.000 2.407 130 V HA 0.711 4.827 4.120 -0.006 0.000 0.291 130 V C -1.528 174.544 176.094 -0.036 0.000 1.018 130 V CA -0.616 61.720 62.300 0.060 0.000 0.842 130 V CB 0.690 32.600 31.823 0.145 0.000 0.996 130 V HN 0.954 nan 8.190 nan 0.000 0.426 131 N N 4.154 122.852 118.700 -0.004 0.000 2.354 131 N HA 0.489 5.225 4.740 -0.006 0.000 0.287 131 N C -1.121 174.251 175.510 -0.229 0.000 1.016 131 N CA -0.588 52.395 53.050 -0.112 0.000 0.871 131 N CB 2.306 40.814 38.487 0.036 0.000 1.299 131 N HN 0.894 nan 8.380 nan 0.000 0.482 132 E N 2.042 121.977 120.200 -0.442 0.000 2.231 132 E HA 0.501 4.848 4.350 -0.006 0.000 0.277 132 E C -1.245 174.852 176.600 -0.839 0.000 0.999 132 E CA -0.410 55.730 56.400 -0.433 0.000 0.827 132 E CB 0.881 30.420 29.700 -0.268 0.000 1.101 132 E HN 0.342 nan 8.360 nan 0.000 0.393 133 F N 2.012 121.692 119.950 -0.450 0.000 2.650 133 F HA 0.477 5.000 4.527 -0.006 0.000 0.320 133 F C -0.788 174.736 175.800 -0.459 0.000 1.091 133 F CA -0.921 56.757 58.000 -0.537 0.000 0.962 133 F CB 1.310 39.765 39.000 -0.908 0.000 1.363 133 F HN 0.304 nan 8.300 nan 0.000 0.482 134 L N 1.738 122.960 121.223 -0.002 0.000 2.346 134 L HA 0.529 4.865 4.340 -0.006 0.000 0.276 134 L C -0.785 176.205 176.870 0.201 0.000 1.006 134 L CA -0.600 54.285 54.840 0.076 0.000 0.817 134 L CB 1.336 43.426 42.059 0.052 0.000 1.272 134 L HN 0.493 nan 8.230 nan 0.000 0.421 135 N N 2.920 121.775 118.700 0.259 0.000 2.422 135 N HA 0.092 4.828 4.740 -0.006 0.000 0.264 135 N C 0.453 176.041 175.510 0.130 0.000 1.063 135 N CA -0.213 52.972 53.050 0.226 0.000 0.959 135 N CB 1.362 39.979 38.487 0.215 0.000 1.087 135 N HN 0.692 nan 8.380 nan 0.000 0.483 136 Q N 2.156 122.018 119.800 0.104 0.000 2.354 136 Q HA -0.015 4.322 4.340 -0.006 0.000 0.203 136 Q C -0.298 175.735 176.000 0.054 0.000 0.933 136 Q CA 1.057 56.902 55.803 0.069 0.000 0.901 136 Q CB 0.283 29.056 28.738 0.059 0.000 1.007 136 Q HN 0.500 nan 8.270 nan 0.000 0.495 137 D N 1.021 121.454 120.400 0.056 0.000 2.213 137 D HA -0.033 4.603 4.640 -0.006 0.000 0.205 137 D C 1.285 177.607 176.300 0.037 0.000 0.961 137 D CA 1.197 55.220 54.000 0.039 0.000 0.853 137 D CB 0.377 41.196 40.800 0.032 0.000 0.967 137 D HN 0.275 nan 8.370 nan 0.000 0.496 138 S N -1.069 114.660 115.700 0.050 0.000 2.539 138 S HA 0.300 4.767 4.470 -0.006 0.000 0.221 138 S C 1.531 176.164 174.600 0.055 0.000 0.987 138 S CA 0.908 59.135 58.200 0.044 0.000 0.929 138 S CB 0.178 63.403 63.200 0.041 0.000 0.832 138 S HN 0.292 nan 8.310 nan 0.000 0.492 139 G N 1.677 110.515 108.800 0.063 0.000 2.270 139 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.268 139 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.268 139 G C 0.110 175.055 174.900 0.074 0.000 0.982 139 G CA 0.873 46.009 45.100 0.059 0.000 0.628 139 G HN 0.528 nan 8.290 nan 0.000 0.544 140 K N 0.126 120.587 120.400 0.102 0.000 2.095 140 K HA 0.673 4.989 4.320 -0.006 0.000 0.252 140 K C 0.290 176.997 176.600 0.178 0.000 0.977 140 K CA -0.779 55.582 56.287 0.123 0.000 0.900 140 K CB 2.160 34.736 32.500 0.127 0.000 1.060 140 K HN 0.059 nan 8.250 nan 0.000 0.449 141 V N 2.290 122.298 119.914 0.157 0.000 2.686 141 V HA 0.337 4.454 4.120 -0.006 0.000 0.295 141 V C -0.668 175.580 176.094 0.257 0.000 1.057 141 V CA -0.215 62.167 62.300 0.136 0.000 1.012 141 V CB 0.451 32.313 31.823 0.064 0.000 1.006 141 V HN 0.803 nan 8.190 nan 0.000 0.477 142 Y N 1.083 121.463 120.300 0.133 0.000 2.670 142 Y HA 0.777 5.324 4.550 -0.006 0.000 0.334 142 Y C -0.709 175.274 175.900 0.138 0.000 1.185 142 Y CA -1.074 57.092 58.100 0.110 0.000 1.053 142 Y CB 1.646 40.150 38.460 0.074 0.000 1.298 142 Y HN 0.395 nan 8.280 nan 0.000 0.459 143 T N 1.904 116.613 114.554 0.257 0.000 2.863 143 T HA 0.634 4.981 4.350 -0.006 0.000 0.285 143 T C -1.406 173.465 174.700 0.286 0.000 1.009 143 T CA -0.696 61.517 62.100 0.188 0.000 0.989 143 T CB 1.731 70.666 68.868 0.113 0.000 1.004 143 T HN 0.596 nan 8.240 nan 0.000 0.455 144 V N 3.325 123.423 119.914 0.306 0.000 2.409 144 V HA 0.457 4.573 4.120 -0.006 0.000 0.291 144 V C -0.220 175.980 176.094 0.177 0.000 1.020 144 V CA -0.737 61.709 62.300 0.243 0.000 0.848 144 V CB 1.662 33.651 31.823 0.277 0.000 0.990 144 V HN 0.704 nan 8.190 nan 0.000 0.430 145 V N 6.656 126.649 119.914 0.131 0.000 2.427 145 V HA 0.490 4.606 4.120 -0.006 0.000 0.286 145 V C -0.136 176.018 176.094 0.099 0.000 1.034 145 V CA -0.478 61.897 62.300 0.124 0.000 0.893 145 V CB 1.606 33.501 31.823 0.121 0.000 0.982 145 V HN 0.622 nan 8.190 nan 0.000 0.452 146 L N 4.500 125.774 121.223 0.084 0.000 2.313 146 L HA 0.656 4.993 4.340 -0.006 0.000 0.283 146 L C -0.251 176.632 176.870 0.021 0.000 1.013 146 L CA -0.292 54.525 54.840 -0.039 0.000 0.816 146 L CB 1.877 43.796 42.059 -0.232 0.000 1.236 146 L HN 0.683 nan 8.230 nan 0.000 0.419 147 E N 2.315 122.542 120.200 0.045 0.000 2.218 147 E HA 0.458 4.804 4.350 -0.006 0.000 0.263 147 E C -1.175 175.535 176.600 0.182 0.000 0.879 147 E CA -0.476 56.039 56.400 0.193 0.000 0.762 147 E CB 1.739 31.602 29.700 0.271 0.000 1.166 147 E HN 0.602 nan 8.360 nan 0.000 0.415 148 S N 3.164 119.037 115.700 0.288 0.000 2.503 148 S HA 0.682 5.149 4.470 -0.006 0.000 0.301 148 S C -0.852 174.003 174.600 0.424 0.000 1.087 148 S CA -0.745 57.633 58.200 0.298 0.000 1.042 148 S CB 0.737 64.136 63.200 0.331 0.000 1.043 148 S HN 0.528 nan 8.310 nan 0.000 0.489 149 Y N -1.226 119.233 120.300 0.266 0.000 2.609 149 Y HA 0.865 5.410 4.550 -0.007 0.000 0.342 149 Y C -0.484 175.099 175.900 -0.528 0.000 1.058 149 Y CA -1.012 57.024 58.100 -0.106 0.000 1.055 149 Y CB 1.389 39.738 38.460 -0.185 0.000 1.292 149 Y HN 0.711 nan 8.280 nan 0.000 0.476 150 T N 1.649 115.794 114.554 -0.682 0.000 2.893 150 T HA 0.724 5.070 4.350 -0.006 0.000 0.293 150 T C -2.100 172.465 174.700 -0.225 0.000 1.027 150 T CA -0.554 61.122 62.100 -0.706 0.000 0.988 150 T CB 1.312 69.427 68.868 -1.255 0.000 1.043 150 T HN 1.038 nan 8.240 nan 0.000 0.461 151 V N 3.589 123.497 119.914 -0.010 0.000 3.048 151 V HA 0.458 4.574 4.120 -0.006 0.000 0.303 151 V C -1.429 174.704 176.094 0.064 0.000 1.214 151 V CA -0.883 61.477 62.300 0.101 0.000 0.984 151 V CB 2.436 34.431 31.823 0.286 0.000 1.054 151 V HN 1.016 nan 8.190 nan 0.000 0.430 152 D N 4.753 125.187 120.400 0.058 0.000 2.382 152 D HA 0.316 4.953 4.640 -0.006 0.000 0.245 152 D C 0.194 176.527 176.300 0.056 0.000 1.120 152 D CA 0.149 54.173 54.000 0.041 0.000 0.890 152 D CB 0.807 41.628 40.800 0.035 0.000 1.201 152 D HN 0.396 nan 8.370 nan 0.000 0.433 153 I N 3.897 124.493 120.570 0.042 0.000 2.396 153 I HA 0.142 4.308 4.170 -0.006 0.000 0.289 153 I C -1.913 174.220 176.117 0.028 0.000 1.056 153 I CA -1.684 59.641 61.300 0.042 0.000 1.365 153 I CB 0.165 38.185 38.000 0.033 0.000 1.407 153 I HN 0.035 nan 8.210 nan 0.000 0.509 154 P HA 0.143 nan 4.420 nan 0.000 0.274 154 P C -0.206 177.095 177.300 0.002 0.000 1.237 154 P CA -0.456 62.650 63.100 0.010 0.000 0.793 154 P CB 0.679 32.379 31.700 -0.000 0.000 0.977 155 E N 0.542 120.742 120.200 0.000 0.000 2.414 155 E HA 0.217 4.563 4.350 -0.006 0.000 0.263 155 E C 1.475 178.070 176.600 -0.008 0.000 1.000 155 E CA 1.146 57.544 56.400 -0.002 0.000 0.914 155 E CB -0.042 29.656 29.700 -0.002 0.000 0.948 155 E HN 0.807 nan 8.360 nan 0.000 0.444 156 G N 3.865 112.660 108.800 -0.007 0.000 2.284 156 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.247 156 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.247 156 G C 0.495 175.386 174.900 -0.014 0.000 1.012 156 G CA 0.185 45.278 45.100 -0.012 0.000 0.618 156 G HN 0.555 nan 8.290 nan 0.000 0.521 157 N N 1.222 119.914 118.700 -0.013 0.000 2.445 157 N HA 0.484 5.221 4.740 -0.006 0.000 0.264 157 N C 0.622 176.133 175.510 0.002 0.000 1.227 157 N CA 0.585 53.628 53.050 -0.011 0.000 0.963 157 N CB 0.717 39.197 38.487 -0.011 0.000 1.188 157 N HN 0.491 nan 8.380 nan 0.000 0.491 158 T N -2.666 111.892 114.554 0.008 0.000 2.927 158 T HA 0.125 4.471 4.350 -0.006 0.000 0.281 158 T C 1.057 175.775 174.700 0.031 0.000 0.998 158 T CA -0.690 61.420 62.100 0.017 0.000 1.019 158 T CB 1.880 70.758 68.868 0.017 0.000 1.061 158 T HN 0.605 nan 8.240 nan 0.000 0.518 159 E N 0.341 120.561 120.200 0.033 0.000 2.077 159 E HA -0.219 4.127 4.350 -0.006 0.000 0.193 159 E C 1.625 178.262 176.600 0.061 0.000 0.989 159 E CA 1.491 57.919 56.400 0.046 0.000 0.800 159 E CB -0.071 29.650 29.700 0.035 0.000 0.746 159 E HN 0.779 nan 8.360 nan 0.000 0.452 160 E N 0.661 120.891 120.200 0.050 0.000 2.106 160 E HA -0.147 4.199 4.350 -0.006 0.000 0.192 160 E C 1.701 178.344 176.600 0.072 0.000 0.984 160 E CA 1.413 57.847 56.400 0.057 0.000 0.806 160 E CB -0.016 29.709 29.700 0.042 0.000 0.750 160 E HN 0.316 nan 8.360 nan 0.000 0.458 161 D N -0.569 119.868 120.400 0.063 0.000 2.123 161 D HA -0.107 4.529 4.640 -0.006 0.000 0.200 161 D C 2.107 178.471 176.300 0.107 0.000 0.976 161 D CA 1.883 55.925 54.000 0.069 0.000 0.831 161 D CB -0.657 40.162 40.800 0.032 0.000 0.974 161 D HN 0.318 nan 8.370 nan 0.000 0.469 162 T N -0.625 113.990 114.554 0.101 0.000 2.684 162 T HA -0.210 4.137 4.350 -0.006 0.000 0.267 162 T C 1.890 176.722 174.700 0.220 0.000 1.036 162 T CA 1.500 63.690 62.100 0.150 0.000 1.148 162 T CB -0.232 68.709 68.868 0.121 0.000 0.863 162 T HN 0.063 nan 8.240 nan 0.000 0.436 163 K N 0.570 121.087 120.400 0.194 0.000 2.026 163 K HA -0.047 4.269 4.320 -0.006 0.000 0.208 163 K C 2.591 179.316 176.600 0.207 0.000 1.048 163 K CA 1.524 57.951 56.287 0.234 0.000 0.929 163 K CB -0.325 32.274 32.500 0.164 0.000 0.713 163 K HN 0.413 nan 8.250 nan 0.000 0.439 164 M N -0.178 119.519 119.600 0.163 0.000 2.080 164 M HA -0.178 4.299 4.480 -0.006 0.000 0.260 164 M C 2.118 178.512 176.300 0.158 0.000 1.068 164 M CA 1.598 56.982 55.300 0.140 0.000 1.109 164 M CB -0.402 32.269 32.600 0.117 0.000 1.342 164 M HN 0.180 nan 8.290 nan 0.000 0.405 165 F N 0.760 120.730 119.950 0.033 0.000 2.075 165 F HA -0.188 4.338 4.527 -0.001 0.000 0.297 165 F C 2.055 177.847 175.800 -0.013 0.000 1.113 165 F CA 1.631 59.632 58.000 0.001 0.000 1.218 165 F CB -0.514 38.473 39.000 -0.022 0.000 0.984 165 F HN -0.192 nan 8.300 nan 0.000 0.472 166 V N 0.419 120.285 119.914 -0.080 0.000 2.358 166 V HA -0.265 3.851 4.120 -0.006 0.000 0.246 166 V C 2.077 178.029 176.094 -0.236 0.000 1.047 166 V CA 2.055 64.152 62.300 -0.339 0.000 1.035 166 V CB -0.822 30.768 31.823 -0.389 0.000 0.658 166 V HN 0.245 nan 8.190 nan 0.000 0.452 167 D N 0.250 120.675 120.400 0.041 0.000 2.133 167 D HA -0.158 4.479 4.640 -0.006 0.000 0.195 167 D C 2.305 178.624 176.300 0.031 0.000 0.997 167 D CA 1.980 56.065 54.000 0.143 0.000 0.840 167 D CB -0.390 40.513 40.800 0.171 0.000 0.947 167 D HN 0.409 nan 8.370 nan 0.000 0.452 168 T N 0.315 114.843 114.554 -0.044 0.000 2.737 168 T HA -0.128 4.218 4.350 -0.006 0.000 0.265 168 T C 2.268 176.912 174.700 -0.092 0.000 1.038 168 T CA 1.858 63.925 62.100 -0.055 0.000 1.144 168 T CB -0.459 68.377 68.868 -0.054 0.000 0.866 168 T HN 0.172 nan 8.240 nan 0.000 0.434 169 V N 0.450 120.216 119.914 -0.247 0.000 2.332 169 V HA -0.124 3.993 4.120 -0.006 0.000 0.248 169 V C 2.432 178.494 176.094 -0.054 0.000 1.055 169 V CA 1.431 63.614 62.300 -0.194 0.000 1.038 169 V CB -1.434 30.144 31.823 -0.409 0.000 0.651 169 V HN 0.315 nan 8.190 nan 0.000 0.450 170 V N 0.611 120.497 119.914 -0.047 0.000 2.358 170 V HA -0.207 3.909 4.120 -0.006 0.000 0.246 170 V C 2.720 178.880 176.094 0.110 0.000 1.047 170 V CA 2.524 64.866 62.300 0.071 0.000 1.035 170 V CB -0.861 31.048 31.823 0.143 0.000 0.658 170 V HN 0.646 nan 8.190 nan 0.000 0.452 171 K N 0.584 121.038 120.400 0.091 0.000 2.057 171 K HA -0.118 4.198 4.320 -0.006 0.000 0.207 171 K C 1.892 178.553 176.600 0.101 0.000 1.049 171 K CA 1.692 58.036 56.287 0.096 0.000 0.931 171 K CB -0.659 31.886 32.500 0.075 0.000 0.714 171 K HN 0.410 nan 8.250 nan 0.000 0.440 172 L N 0.644 121.926 121.223 0.097 0.000 2.046 172 L HA -0.196 4.141 4.340 -0.006 0.000 0.208 172 L C 1.952 178.939 176.870 0.194 0.000 1.077 172 L CA 1.275 56.200 54.840 0.143 0.000 0.747 172 L CB -0.600 41.537 42.059 0.130 0.000 0.896 172 L HN 0.241 nan 8.230 nan 0.000 0.432 173 N N 0.134 118.921 118.700 0.145 0.000 2.120 173 N HA -0.129 4.607 4.740 -0.006 0.000 0.188 173 N C 1.937 177.544 175.510 0.161 0.000 1.024 173 N CA 1.173 54.266 53.050 0.072 0.000 0.852 173 N CB -0.341 38.151 38.487 0.009 0.000 1.003 173 N HN 0.278 nan 8.380 nan 0.000 0.424 174 L N 0.995 122.328 121.223 0.182 0.000 2.083 174 L HA -0.163 4.173 4.340 -0.006 0.000 0.209 174 L C 2.310 179.259 176.870 0.132 0.000 1.083 174 L CA 1.102 56.050 54.840 0.180 0.000 0.752 174 L CB -0.396 41.756 42.059 0.155 0.000 0.899 174 L HN 0.225 nan 8.230 nan 0.000 0.433 175 Q N -0.002 119.869 119.800 0.119 0.000 2.079 175 Q HA -0.253 4.084 4.340 -0.006 0.000 0.200 175 Q C 2.248 178.304 176.000 0.094 0.000 0.974 175 Q CA 1.561 57.425 55.803 0.102 0.000 0.840 175 Q CB -0.057 28.742 28.738 0.102 0.000 0.898 175 Q HN 0.376 nan 8.270 nan 0.000 0.430 176 K N 0.687 121.137 120.400 0.084 0.000 2.097 176 K HA -0.171 4.146 4.320 -0.006 0.000 0.205 176 K C 2.062 178.694 176.600 0.052 0.000 1.050 176 K CA 0.706 56.999 56.287 0.011 0.000 0.938 176 K CB -0.092 32.265 32.500 -0.237 0.000 0.718 176 K HN 0.092 nan 8.250 nan 0.000 0.442 177 L N 0.907 122.206 121.223 0.126 0.000 2.042 177 L HA -0.084 4.252 4.340 -0.006 0.000 0.210 177 L C 2.096 178.997 176.870 0.051 0.000 1.076 177 L CA 2.376 57.277 54.840 0.102 0.000 0.749 177 L CB -0.970 41.139 42.059 0.084 0.000 0.893 177 L HN 0.288 nan 8.230 nan 0.000 0.432 178 G N -1.207 107.632 108.800 0.064 0.000 2.418 178 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.217 178 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.217 178 G C 1.503 176.438 174.900 0.058 0.000 1.158 178 G CA 1.013 46.148 45.100 0.059 0.000 0.771 178 G HN 0.342 nan 8.290 nan 0.000 0.545 179 V N 1.609 121.556 119.914 0.055 0.000 2.343 179 V HA -0.144 3.973 4.120 -0.006 0.000 0.247 179 V C 3.325 179.441 176.094 0.037 0.000 1.051 179 V CA 2.042 64.370 62.300 0.046 0.000 1.036 179 V CB -0.934 30.914 31.823 0.042 0.000 0.654 179 V HN 0.475 nan 8.190 nan 0.000 0.451 180 A N 0.072 122.910 122.820 0.031 0.000 1.877 180 A HA -0.109 4.208 4.320 -0.006 0.000 0.216 180 A C 2.412 180.009 177.584 0.023 0.000 1.186 180 A CA 2.130 54.181 52.037 0.023 0.000 0.620 180 A CB -0.811 18.203 19.000 0.023 0.000 0.822 180 A HN 0.578 nan 8.150 nan 0.000 0.443 181 A N -1.857 120.978 122.820 0.024 0.000 1.969 181 A HA -0.063 4.253 4.320 -0.006 0.000 0.218 181 A C 2.307 179.917 177.584 0.043 0.000 1.169 181 A CA 2.247 54.301 52.037 0.028 0.000 0.635 181 A CB -0.905 18.113 19.000 0.030 0.000 0.810 181 A HN 0.456 nan 8.150 nan 0.000 0.445 182 T N -1.552 113.033 114.554 0.051 0.000 3.057 182 T HA 0.062 4.408 4.350 -0.006 0.000 0.254 182 T C 1.373 176.101 174.700 0.047 0.000 1.094 182 T CA 1.793 63.930 62.100 0.062 0.000 1.088 182 T CB -0.180 68.736 68.868 0.080 0.000 0.934 182 T HN 0.730 nan 8.240 nan 0.000 0.497 183 S N -1.114 114.608 115.700 0.037 0.000 2.760 183 S HA 0.632 5.099 4.470 -0.006 0.000 0.263 183 S C 0.189 174.803 174.600 0.023 0.000 1.007 183 S CA 0.013 58.230 58.200 0.029 0.000 1.358 183 S CB 0.209 63.426 63.200 0.028 0.000 1.228 183 S HN 0.410 nan 8.310 nan 0.000 0.684 184 A N 2.229 125.062 122.820 0.022 0.000 2.330 184 A HA 0.888 5.204 4.320 -0.006 0.000 0.329 184 A C -2.846 174.750 177.584 0.020 0.000 1.135 184 A CA -1.777 50.271 52.037 0.018 0.000 0.817 184 A CB -0.120 18.888 19.000 0.014 0.000 1.269 184 A HN 0.308 nan 8.150 nan 0.000 0.469 185 P HA 0.222 nan 4.420 nan 0.000 0.268 185 P C 0.038 177.359 177.300 0.035 0.000 1.205 185 P CA 0.223 63.340 63.100 0.028 0.000 0.771 185 P CB 0.292 32.009 31.700 0.029 0.000 0.858 186 M N 1.331 120.954 119.600 0.038 0.000 2.043 186 M HA 0.138 4.614 4.480 -0.006 0.000 0.272 186 M C 0.547 176.914 176.300 0.112 0.000 1.279 186 M CA 0.714 56.038 55.300 0.040 0.000 1.109 186 M CB -0.098 32.506 32.600 0.007 0.000 1.377 186 M HN 0.519 nan 8.290 nan 0.000 0.469 187 H N 0.000 119.057 119.070 -0.021 0.000 2.539 187 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 187 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 187 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496