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 3nmv_1_A DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP FSTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMHD 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 0.000 174.657 174.600 0.095 0.000 1.055 13 S CA 0.000 58.244 58.200 0.073 0.000 1.107 13 S CB 0.000 63.224 63.200 0.041 0.000 0.593 14 E N 0.677 120.852 120.200 -0.043 0.000 2.042 14 E HA -0.060 4.314 4.350 0.040 0.000 0.189 14 E C 1.661 178.215 176.600 -0.077 0.000 0.974 14 E CA 0.651 56.875 56.400 -0.293 0.000 0.806 14 E CB -0.220 29.172 29.700 -0.515 0.000 0.769 14 E HN 0.608 nan 8.360 nan 0.000 0.451 15 Q N 0.596 120.366 119.800 -0.050 0.000 2.135 15 Q HA -0.203 4.161 4.340 0.040 0.000 0.204 15 Q C 1.862 177.888 176.000 0.044 0.000 0.981 15 Q CA 1.525 57.325 55.803 -0.004 0.000 0.856 15 Q CB 0.138 28.870 28.738 -0.010 0.000 0.902 15 Q HN 0.113 nan 8.270 nan 0.000 0.425 16 K N -0.872 119.563 120.400 0.058 0.000 2.062 16 K HA -0.042 4.302 4.320 0.040 0.000 0.205 16 K C 2.056 178.713 176.600 0.095 0.000 1.051 16 K CA 1.617 57.944 56.287 0.066 0.000 0.941 16 K CB 0.072 32.605 32.500 0.055 0.000 0.719 16 K HN 0.188 nan 8.250 nan 0.000 0.440 17 T N 1.833 116.479 114.554 0.153 0.000 2.788 17 T HA -0.075 4.299 4.350 0.040 0.000 0.268 17 T C 1.744 176.562 174.700 0.197 0.000 1.044 17 T CA 0.949 63.163 62.100 0.189 0.000 1.139 17 T CB -0.114 68.954 68.868 0.334 0.000 0.867 17 T HN 0.101 nan 8.240 nan 0.000 0.454 18 L N 0.474 121.822 121.223 0.208 0.000 2.395 18 L HA 0.048 4.412 4.340 0.040 0.000 0.218 18 L C 2.622 179.567 176.870 0.125 0.000 1.130 18 L CA 0.798 55.747 54.840 0.182 0.000 0.826 18 L CB -0.497 41.651 42.059 0.148 0.000 0.941 18 L HN 0.316 nan 8.230 nan 0.000 0.451 19 E N 0.575 120.830 120.200 0.091 0.000 2.031 19 E HA -0.202 4.172 4.350 0.040 0.000 0.193 19 E C -0.592 176.041 176.600 0.056 0.000 0.994 19 E CA 1.330 57.767 56.400 0.062 0.000 0.800 19 E CB -0.829 28.896 29.700 0.041 0.000 0.752 19 E HN 0.441 nan 8.360 nan 0.000 0.447 20 P HA -0.091 nan 4.420 nan 0.000 0.221 20 P C 1.484 178.802 177.300 0.030 0.000 1.150 20 P CA 0.815 63.926 63.100 0.019 0.000 0.800 20 P CB 0.056 31.768 31.700 0.020 0.000 0.787 21 V N 0.087 120.075 119.914 0.123 0.000 2.270 21 V HA -0.215 3.929 4.120 0.040 0.000 0.245 21 V C 2.473 178.740 176.094 0.289 0.000 1.043 21 V CA 1.593 64.044 62.300 0.253 0.000 1.014 21 V CB -1.028 30.974 31.823 0.298 0.000 0.645 21 V HN 0.023 nan 8.190 nan 0.000 0.447 22 I N -0.205 120.516 120.570 0.251 0.000 2.286 22 I HA -0.264 3.930 4.170 0.040 0.000 0.248 22 I C 2.579 178.770 176.117 0.123 0.000 1.115 22 I CA 1.767 63.224 61.300 0.262 0.000 1.392 22 I CB -0.342 37.743 38.000 0.141 0.000 1.065 22 I HN 0.285 nan 8.210 nan 0.000 0.418 23 K N 0.423 120.842 120.400 0.032 0.000 2.057 23 K HA -0.135 4.209 4.320 0.040 0.000 0.206 23 K C 2.015 178.520 176.600 -0.159 0.000 1.050 23 K CA 1.681 57.939 56.287 -0.047 0.000 0.935 23 K CB 0.035 32.505 32.500 -0.050 0.000 0.715 23 K HN 0.198 nan 8.250 nan 0.000 0.439 24 T N -0.545 113.851 114.554 -0.263 0.000 2.812 24 T HA -0.066 4.308 4.350 0.040 0.000 0.264 24 T C 1.051 175.340 174.700 -0.685 0.000 1.042 24 T CA 1.231 62.994 62.100 -0.562 0.000 1.140 24 T CB -0.129 68.210 68.868 -0.882 0.000 0.870 24 T HN 0.319 nan 8.240 nan 0.000 0.445 25 Y N -1.008 119.130 120.300 -0.270 0.000 2.467 25 Y HA 0.274 4.847 4.550 0.038 0.000 0.259 25 Y C 1.433 176.963 175.900 -0.617 0.000 1.084 25 Y CA -0.147 57.655 58.100 -0.496 0.000 1.275 25 Y CB 0.627 38.756 38.460 -0.552 0.000 1.208 25 Y HN 0.228 nan 8.280 nan 0.000 0.511 26 H N 0.540 119.611 119.070 0.002 0.000 2.502 26 H HA 0.355 4.939 4.556 0.048 0.000 0.268 26 H C -0.583 174.796 175.328 0.085 0.000 1.177 26 H CA 0.037 56.134 56.048 0.082 0.000 0.961 26 H CB 0.354 30.205 29.762 0.147 0.000 1.737 26 H HN 0.307 nan 8.280 nan 0.000 0.569 27 Q N 0.945 120.727 119.800 -0.030 0.000 2.303 27 Q HA 0.343 4.707 4.340 0.040 0.000 0.267 27 Q C -1.299 174.713 176.000 0.019 0.000 1.011 27 Q CA -0.578 55.267 55.803 0.070 0.000 0.740 27 Q CB 1.423 30.159 28.738 -0.003 0.000 1.250 27 Q HN 0.071 nan 8.270 nan 0.000 0.458 28 F N 0.157 120.074 119.950 -0.055 0.000 2.557 28 F HA 0.410 4.961 4.527 0.041 0.000 0.336 28 F C 0.579 176.346 175.800 -0.055 0.000 1.058 28 F CA -1.183 56.779 58.000 -0.064 0.000 0.988 28 F CB 0.777 39.731 39.000 -0.076 0.000 1.275 28 F HN 0.254 nan 8.300 nan 0.000 0.488 29 E N 3.098 123.398 120.200 0.166 0.000 2.351 29 E HA 0.145 4.519 4.350 0.040 0.000 0.266 29 E C -2.085 174.544 176.600 0.049 0.000 1.031 29 E CA -1.485 54.959 56.400 0.073 0.000 0.911 29 E CB -0.075 29.652 29.700 0.046 0.000 0.986 29 E HN 0.265 nan 8.360 nan 0.000 0.446 30 P HA 0.150 nan 4.420 nan 0.000 0.270 30 P C -0.397 176.904 177.300 0.002 0.000 1.223 30 P CA 0.072 63.175 63.100 0.005 0.000 0.785 30 P CB 0.798 32.499 31.700 0.003 0.000 0.923 31 D N 1.300 121.696 120.400 -0.007 0.000 2.145 31 D HA 0.084 4.748 4.640 0.040 0.000 0.157 31 D C -2.496 173.799 176.300 -0.008 0.000 1.106 31 D CA -0.856 53.141 54.000 -0.005 0.000 0.890 31 D CB 0.707 41.506 40.800 -0.003 0.000 3.058 31 D HN 0.006 nan 8.370 nan 0.000 0.495 32 P HA 0.031 nan 4.420 nan 0.000 0.237 32 P C 1.190 178.491 177.300 0.001 0.000 1.178 32 P CA 0.786 63.885 63.100 -0.002 0.000 0.766 32 P CB 0.096 31.796 31.700 0.000 0.000 0.876 33 T N -4.116 110.439 114.554 0.002 0.000 3.148 33 T HA 0.050 4.424 4.350 0.040 0.000 0.253 33 T C 0.719 175.423 174.700 0.006 0.000 1.134 33 T CA 0.443 62.547 62.100 0.007 0.000 1.051 33 T CB -0.961 67.912 68.868 0.009 0.000 0.959 33 T HN 0.206 nan 8.240 nan 0.000 0.525 34 T N -1.168 113.383 114.554 -0.005 0.000 2.916 34 T HA 0.596 4.970 4.350 0.040 0.000 0.292 34 T C -0.735 173.948 174.700 -0.029 0.000 1.055 34 T CA -1.006 61.084 62.100 -0.017 0.000 1.009 34 T CB 1.498 70.342 68.868 -0.040 0.000 1.118 34 T HN 0.250 nan 8.240 nan 0.000 0.497 35 C N 3.438 122.724 119.300 -0.023 0.000 2.382 35 C HA 0.927 5.411 4.460 0.040 0.000 0.327 35 C C 0.205 175.116 174.990 -0.131 0.000 1.250 35 C CA 0.208 59.217 59.018 -0.015 0.000 1.707 35 C CB -0.020 27.776 27.740 0.094 0.000 2.272 35 C HN 1.279 nan 8.230 nan 0.000 0.506 36 T N 2.032 116.429 114.554 -0.263 0.000 2.903 36 T HA 0.813 5.187 4.350 0.040 0.000 0.299 36 T C -0.720 173.624 174.700 -0.592 0.000 1.093 36 T CA -0.510 61.256 62.100 -0.556 0.000 1.002 36 T CB 1.670 70.265 68.868 -0.454 0.000 1.127 36 T HN 1.157 nan 8.240 nan 0.000 0.488 37 S N 0.936 116.120 115.700 -0.859 0.000 2.565 37 S HA 0.573 5.067 4.470 0.040 0.000 0.274 37 S C -2.160 172.189 174.600 -0.418 0.000 1.144 37 S CA -0.941 56.932 58.200 -0.545 0.000 0.849 37 S CB 1.379 64.300 63.200 -0.466 0.000 1.103 37 S HN 0.994 nan 8.310 nan 0.000 0.455 38 L N 4.716 125.835 121.223 -0.174 0.000 2.349 38 L HA 0.646 5.010 4.340 0.040 0.000 0.278 38 L C -1.401 175.453 176.870 -0.028 0.000 0.996 38 L CA -0.805 53.987 54.840 -0.079 0.000 0.825 38 L CB 0.998 43.021 42.059 -0.059 0.000 1.243 38 L HN 0.634 nan 8.230 nan 0.000 0.412 39 I N 3.262 123.843 120.570 0.019 0.000 2.441 39 I HA 0.401 4.595 4.170 0.040 0.000 0.295 39 I C 0.042 176.180 176.117 0.034 0.000 0.994 39 I CA -0.383 60.949 61.300 0.053 0.000 1.144 39 I CB 1.904 39.974 38.000 0.117 0.000 1.314 39 I HN 0.470 nan 8.210 nan 0.000 0.445 40 T N 5.408 119.981 114.554 0.031 0.000 2.792 40 T HA 0.457 4.831 4.350 0.040 0.000 0.280 40 T C -0.363 174.364 174.700 0.046 0.000 0.990 40 T CA -0.537 61.578 62.100 0.024 0.000 0.960 40 T CB 1.762 70.633 68.868 0.004 0.000 0.939 40 T HN 0.479 nan 8.240 nan 0.000 0.439 41 Q N 2.488 122.323 119.800 0.059 0.000 2.321 41 Q HA 0.465 4.829 4.340 0.040 0.000 0.270 41 Q C -0.972 175.064 176.000 0.060 0.000 1.032 41 Q CA -0.590 55.251 55.803 0.062 0.000 0.784 41 Q CB 1.147 29.934 28.738 0.082 0.000 1.264 41 Q HN 0.487 nan 8.270 nan 0.000 0.448 42 R N 3.442 123.961 120.500 0.033 0.000 2.368 42 R HA 0.650 5.014 4.340 0.040 0.000 0.302 42 R C -0.519 175.774 176.300 -0.011 0.000 1.002 42 R CA -0.382 55.731 56.100 0.022 0.000 0.929 42 R CB 1.036 31.298 30.300 -0.062 0.000 1.073 42 R HN 0.639 nan 8.270 nan 0.000 0.464 43 I N 2.030 122.605 120.570 0.008 0.000 2.619 43 I HA 0.180 4.374 4.170 0.040 0.000 0.292 43 I C -0.175 175.925 176.117 -0.028 0.000 1.100 43 I CA -0.812 60.489 61.300 0.001 0.000 1.043 43 I CB 2.259 40.296 38.000 0.062 0.000 1.239 43 I HN 0.504 nan 8.210 nan 0.000 0.420 44 H N 5.444 124.585 119.070 0.117 0.000 2.855 44 H HA 0.597 5.177 4.556 0.040 0.000 0.238 44 H C -0.316 175.076 175.328 0.106 0.000 1.847 44 H CA -0.025 56.098 56.048 0.124 0.000 1.368 44 H CB 0.162 29.968 29.762 0.073 0.000 1.758 44 H HN 0.668 nan 8.280 nan 0.000 0.546 45 A N 2.712 125.633 122.820 0.169 0.000 2.605 45 A HA 0.495 4.839 4.320 0.040 0.000 0.294 45 A C -2.918 174.721 177.584 0.092 0.000 1.062 45 A CA -1.589 50.520 52.037 0.120 0.000 0.682 45 A CB 1.511 20.567 19.000 0.094 0.000 1.278 45 A HN 0.084 nan 8.150 nan 0.000 0.410 46 P HA 0.339 nan 4.420 nan 0.000 0.269 46 P C 0.894 178.217 177.300 0.038 0.000 1.215 46 P CA 0.551 63.675 63.100 0.039 0.000 0.780 46 P CB 0.843 32.562 31.700 0.031 0.000 0.898 47 A N 1.915 124.741 122.820 0.010 0.000 2.070 47 A HA -0.148 4.196 4.320 0.040 0.000 0.220 47 A C 1.992 179.622 177.584 0.076 0.000 1.159 47 A CA 1.958 54.011 52.037 0.025 0.000 0.656 47 A CB -1.578 17.392 19.000 -0.050 0.000 0.800 47 A HN 0.606 nan 8.150 nan 0.000 0.453 48 S N -0.869 114.864 115.700 0.055 0.000 2.481 48 S HA -0.023 4.471 4.470 0.040 0.000 0.231 48 S C 1.504 176.164 174.600 0.101 0.000 0.996 48 S CA 1.196 59.447 58.200 0.085 0.000 0.942 48 S CB -0.301 62.925 63.200 0.043 0.000 0.768 48 S HN 0.233 nan 8.310 nan 0.000 0.520 49 V N 0.972 120.935 119.914 0.081 0.000 2.575 49 V HA 0.043 4.187 4.120 0.040 0.000 0.242 49 V C 2.530 178.668 176.094 0.074 0.000 1.045 49 V CA 0.882 63.223 62.300 0.070 0.000 1.065 49 V CB -0.317 31.538 31.823 0.053 0.000 0.717 49 V HN 0.409 nan 8.190 nan 0.000 0.467 50 V N -0.132 119.833 119.914 0.085 0.000 2.307 50 V HA -0.279 3.865 4.120 0.040 0.000 0.245 50 V C 2.136 178.290 176.094 0.100 0.000 1.045 50 V CA 2.370 64.711 62.300 0.069 0.000 1.024 50 V CB -0.764 31.106 31.823 0.078 0.000 0.651 50 V HN 0.785 nan 8.190 nan 0.000 0.449 51 W N 2.551 123.832 121.300 -0.033 0.000 2.338 51 W HA -0.129 4.552 4.660 0.036 0.000 0.304 51 W C -0.591 175.919 176.519 -0.016 0.000 1.212 51 W CA 1.822 59.151 57.345 -0.027 0.000 1.264 51 W CB -1.294 28.154 29.460 -0.019 0.000 1.142 51 W HN 0.332 nan 8.180 nan 0.000 0.512 52 P HA -0.173 nan 4.420 nan 0.000 0.222 52 P C 1.814 178.982 177.300 -0.220 0.000 1.147 52 P CA 1.090 64.039 63.100 -0.252 0.000 0.790 52 P CB -0.303 31.363 31.700 -0.057 0.000 0.780 53 L N -0.823 120.312 121.223 -0.147 0.000 2.093 53 L HA -0.077 4.287 4.340 0.040 0.000 0.208 53 L C 2.490 179.259 176.870 -0.168 0.000 1.085 53 L CA 1.435 56.203 54.840 -0.120 0.000 0.755 53 L CB -1.492 40.488 42.059 -0.131 0.000 0.904 53 L HN -0.037 nan 8.230 nan 0.000 0.435 54 I N -1.193 119.195 120.570 -0.305 0.000 2.406 54 I HA -0.199 3.995 4.170 0.040 0.000 0.249 54 I C 2.531 178.450 176.117 -0.330 0.000 1.122 54 I CA 0.405 61.561 61.300 -0.241 0.000 1.431 54 I CB -0.104 37.760 38.000 -0.227 0.000 1.087 54 I HN 0.142 nan 8.210 nan 0.000 0.424 55 R N 1.624 121.701 120.500 -0.705 0.000 2.148 55 R HA -0.078 4.286 4.340 0.040 0.000 0.227 55 R C 1.161 177.303 176.300 -0.264 0.000 1.103 55 R CA 0.752 56.427 56.100 -0.708 0.000 0.983 55 R CB -0.357 29.282 30.300 -1.102 0.000 0.874 55 R HN -0.027 nan 8.270 nan 0.000 0.451 56 R N 0.814 121.200 120.500 -0.191 0.000 2.441 56 R HA 0.021 4.385 4.340 0.040 0.000 0.300 56 R C 0.289 176.572 176.300 -0.028 0.000 1.284 56 R CA -0.079 55.968 56.100 -0.089 0.000 1.069 56 R CB -1.120 29.110 30.300 -0.117 0.000 1.087 56 R HN 0.211 nan 8.270 nan 0.000 0.519 57 F N 2.413 122.287 119.950 -0.126 0.000 2.293 57 F HA -0.115 4.436 4.527 0.039 0.000 0.300 57 F C 1.415 177.143 175.800 -0.120 0.000 1.086 57 F CA 1.723 59.653 58.000 -0.117 0.000 1.375 57 F CB 0.283 39.230 39.000 -0.089 0.000 1.045 57 F HN 0.641 nan 8.300 nan 0.000 0.516 58 D N -1.099 119.236 120.400 -0.108 0.000 2.340 58 D HA -0.092 4.572 4.640 0.040 0.000 0.220 58 D C 0.266 176.442 176.300 -0.207 0.000 1.039 58 D CA 0.264 54.152 54.000 -0.188 0.000 0.866 58 D CB -1.062 39.697 40.800 -0.067 0.000 0.913 58 D HN 0.461 nan 8.370 nan 0.000 0.523 59 N N 0.466 119.041 118.700 -0.209 0.000 2.672 59 N HA 0.115 4.879 4.740 0.040 0.000 0.295 59 N C -2.035 173.351 175.510 -0.206 0.000 1.924 59 N CA -1.239 51.690 53.050 -0.201 0.000 0.851 59 N CB 1.197 39.557 38.487 -0.212 0.000 1.281 59 N HN -0.130 nan 8.380 nan 0.000 0.494 60 P HA -0.126 nan 4.420 nan 0.000 0.223 60 P C 1.133 178.264 177.300 -0.281 0.000 1.151 60 P CA 0.942 63.873 63.100 -0.281 0.000 0.787 60 P CB 0.162 31.635 31.700 -0.379 0.000 0.788 61 E N 1.815 121.890 120.200 -0.209 0.000 2.331 61 E HA -0.208 4.166 4.350 0.040 0.000 0.199 61 E C 1.654 178.185 176.600 -0.115 0.000 1.008 61 E CA 0.858 57.164 56.400 -0.156 0.000 0.843 61 E CB -0.892 28.740 29.700 -0.113 0.000 0.761 61 E HN 0.443 nan 8.360 nan 0.000 0.507 62 R N 0.465 120.906 120.500 -0.099 0.000 2.323 62 R HA -0.075 4.289 4.340 0.040 0.000 0.198 62 R C 0.951 177.334 176.300 0.137 0.000 0.988 62 R CA 1.056 57.154 56.100 -0.004 0.000 1.041 62 R CB -0.554 29.647 30.300 -0.165 0.000 0.926 62 R HN 0.486 nan 8.270 nan 0.000 0.476 63 Y N -1.358 118.887 120.300 -0.091 0.000 2.795 63 Y HA 0.477 5.047 4.550 0.034 0.000 0.274 63 Y C -0.688 175.128 175.900 -0.139 0.000 1.035 63 Y CA -1.081 56.957 58.100 -0.103 0.000 1.252 63 Y CB 0.588 39.019 38.460 -0.049 0.000 1.399 63 Y HN -0.221 nan 8.280 nan 0.000 0.579 64 K N 2.461 122.592 120.400 -0.448 0.000 2.307 64 K HA 0.308 4.652 4.320 0.040 0.000 0.263 64 K C -0.375 176.157 176.600 -0.114 0.000 0.973 64 K CA -0.556 55.555 56.287 -0.293 0.000 0.846 64 K CB 0.657 32.948 32.500 -0.348 0.000 1.100 64 K HN 0.525 nan 8.250 nan 0.000 0.438 65 H N 1.184 120.165 119.070 -0.149 0.000 2.551 65 H HA 0.100 4.677 4.556 0.035 0.000 0.271 65 H C 0.307 175.403 175.328 -0.387 0.000 0.984 65 H CA -0.178 55.708 56.048 -0.270 0.000 1.164 65 H CB -0.005 29.559 29.762 -0.328 0.000 1.437 65 H HN 0.447 nan 8.280 nan 0.000 0.550 66 F N 1.710 121.700 119.950 0.067 0.000 2.732 66 F HA 0.153 4.699 4.527 0.033 0.000 0.303 66 F C 0.444 176.205 175.800 -0.065 0.000 1.110 66 F CA -0.260 57.720 58.000 -0.033 0.000 1.355 66 F CB 0.611 39.574 39.000 -0.062 0.000 1.081 66 F HN -0.068 nan 8.300 nan 0.000 0.565 67 V N 1.013 120.951 119.914 0.040 0.000 2.364 67 V HA 0.127 4.271 4.120 0.040 0.000 0.272 67 V C 1.002 177.073 176.094 -0.037 0.000 1.036 67 V CA -0.588 61.700 62.300 -0.020 0.000 0.880 67 V CB 1.532 33.308 31.823 -0.079 0.000 0.991 67 V HN 0.176 nan 8.190 nan 0.000 0.460 68 K N 5.225 125.604 120.400 -0.034 0.000 2.128 68 K HA 0.200 4.544 4.320 0.040 0.000 0.202 68 K C 0.709 177.283 176.600 -0.044 0.000 1.050 68 K CA 0.600 56.865 56.287 -0.037 0.000 0.966 68 K CB 0.372 32.854 32.500 -0.031 0.000 0.759 68 K HN 0.782 nan 8.250 nan 0.000 0.454 69 R N -1.291 119.179 120.500 -0.049 0.000 2.716 69 R HA 0.483 4.847 4.340 0.040 0.000 0.271 69 R C -1.805 174.450 176.300 -0.075 0.000 1.028 69 R CA -1.043 55.022 56.100 -0.058 0.000 0.883 69 R CB 1.253 31.527 30.300 -0.043 0.000 1.250 69 R HN 0.082 nan 8.270 nan 0.000 0.465 70 C N 1.101 120.347 119.300 -0.089 0.000 2.880 70 C HA 0.782 5.266 4.460 0.040 0.000 0.320 70 C C -1.324 173.607 174.990 -0.098 0.000 1.176 70 C CA -0.382 58.566 59.018 -0.118 0.000 1.390 70 C CB 1.720 29.352 27.740 -0.180 0.000 1.846 70 C HN 1.015 nan 8.230 nan 0.000 0.478 71 R N 4.106 124.553 120.500 -0.089 0.000 2.643 71 R HA 0.712 5.076 4.340 0.040 0.000 0.269 71 R C -2.132 174.140 176.300 -0.046 0.000 1.037 71 R CA -0.835 55.229 56.100 -0.060 0.000 0.894 71 R CB 0.823 31.102 30.300 -0.034 0.000 1.238 71 R HN 0.424 nan 8.270 nan 0.000 0.459 72 L N 3.436 124.649 121.223 -0.016 0.000 2.319 72 L HA 0.266 4.630 4.340 0.040 0.000 0.280 72 L C 1.226 178.113 176.870 0.029 0.000 1.099 72 L CA -0.232 54.625 54.840 0.029 0.000 0.828 72 L CB 1.082 43.176 42.059 0.058 0.000 1.150 72 L HN 0.825 nan 8.230 nan 0.000 0.442 73 I N -1.030 119.565 120.570 0.042 0.000 3.968 73 I HA 0.312 4.506 4.170 0.040 0.000 0.328 73 I C 0.567 176.709 176.117 0.043 0.000 1.290 73 I CA 0.124 61.446 61.300 0.036 0.000 1.163 73 I CB 0.520 38.541 38.000 0.035 0.000 1.024 73 I HN 0.495 nan 8.210 nan 0.000 0.413 74 S N 0.251 115.985 115.700 0.057 0.000 2.535 74 S HA 0.665 5.159 4.470 0.040 0.000 0.272 74 S C -0.270 174.363 174.600 0.055 0.000 1.149 74 S CA 0.236 58.466 58.200 0.050 0.000 0.888 74 S CB 1.111 64.341 63.200 0.050 0.000 1.110 74 S HN 1.109 nan 8.310 nan 0.000 0.463 75 G N 3.213 112.036 108.800 0.037 0.000 2.760 75 G HA2 -0.085 3.899 3.960 0.040 0.000 0.246 75 G HA3 -0.085 3.899 3.960 0.040 0.000 0.246 75 G C -0.564 174.356 174.900 0.034 0.000 1.359 75 G CA 0.255 45.372 45.100 0.029 0.000 0.861 75 G HN 0.687 nan 8.290 nan 0.000 0.541 76 D N 0.284 120.700 120.400 0.026 0.000 2.520 76 D HA 0.398 5.062 4.640 0.040 0.000 0.223 76 D C 1.584 177.905 176.300 0.036 0.000 1.186 76 D CA 1.381 55.398 54.000 0.029 0.000 0.821 76 D CB 0.850 41.659 40.800 0.015 0.000 1.072 76 D HN 1.809 nan 8.370 nan 0.000 0.518 77 G N 0.861 109.684 108.800 0.039 0.000 2.485 77 G HA2 -0.163 3.821 3.960 0.040 0.000 0.181 77 G HA3 -0.163 3.821 3.960 0.040 0.000 0.181 77 G C 0.032 174.912 174.900 -0.034 0.000 0.999 77 G CA -0.452 44.678 45.100 0.050 0.000 0.721 77 G HN 0.091 nan 8.290 nan 0.000 0.486 78 D N 0.248 120.613 120.400 -0.058 0.000 2.466 78 D HA 0.503 5.167 4.640 0.040 0.000 0.262 78 D C 0.997 177.208 176.300 -0.148 0.000 1.177 78 D CA -0.414 53.531 54.000 -0.092 0.000 1.035 78 D CB 1.096 41.864 40.800 -0.054 0.000 1.105 78 D HN 0.071 nan 8.370 nan 0.000 0.551 79 V N 0.399 120.233 119.914 -0.133 0.000 2.644 79 V HA 0.288 4.432 4.120 0.040 0.000 0.305 79 V C 1.573 177.611 176.094 -0.093 0.000 1.053 79 V CA 1.779 64.002 62.300 -0.128 0.000 1.186 79 V CB 0.279 32.056 31.823 -0.077 0.000 0.895 79 V HN 0.939 nan 8.190 nan 0.000 0.490 80 G N 3.705 112.446 108.800 -0.099 0.000 2.232 80 G HA2 -0.234 3.750 3.960 0.040 0.000 0.226 80 G HA3 -0.234 3.750 3.960 0.040 0.000 0.226 80 G C 0.399 175.270 174.900 -0.049 0.000 0.996 80 G CA 0.074 45.143 45.100 -0.051 0.000 0.626 80 G HN 0.775 nan 8.290 nan 0.000 0.509 81 S N -0.161 115.474 115.700 -0.109 0.000 2.568 81 S HA 0.473 4.967 4.470 0.040 0.000 0.282 81 S C 0.292 174.940 174.600 0.081 0.000 1.338 81 S CA 0.275 58.459 58.200 -0.026 0.000 1.045 81 S CB 2.025 65.210 63.200 -0.025 0.000 0.873 81 S HN 0.891 nan 8.310 nan 0.000 0.516 82 V N 3.977 124.008 119.914 0.194 0.000 2.531 82 V HA 0.491 4.635 4.120 0.040 0.000 0.301 82 V C 0.018 176.252 176.094 0.233 0.000 1.034 82 V CA -0.917 61.533 62.300 0.250 0.000 0.865 82 V CB 1.587 33.493 31.823 0.139 0.000 0.995 82 V HN 0.918 nan 8.190 nan 0.000 0.424 83 R N 2.550 123.167 120.500 0.195 0.000 2.664 83 R HA 0.767 5.131 4.340 0.040 0.000 0.286 83 R C -0.666 175.611 176.300 -0.038 0.000 0.967 83 R CA -0.784 55.299 56.100 -0.028 0.000 0.933 83 R CB 2.327 32.406 30.300 -0.368 0.000 1.146 83 R HN 0.681 nan 8.270 nan 0.000 0.468 84 E N 2.484 122.659 120.200 -0.042 0.000 2.113 84 E HA 0.243 4.617 4.350 0.040 0.000 0.273 84 E C -1.185 175.381 176.600 -0.057 0.000 0.924 84 E CA -0.840 55.545 56.400 -0.025 0.000 0.764 84 E CB 1.688 31.387 29.700 -0.001 0.000 1.104 84 E HN 0.417 nan 8.360 nan 0.000 0.406 85 V N 4.247 124.132 119.914 -0.048 0.000 2.394 85 V HA 0.276 4.420 4.120 0.040 0.000 0.282 85 V C -0.008 176.088 176.094 0.004 0.000 1.031 85 V CA -0.516 61.750 62.300 -0.057 0.000 0.881 85 V CB 1.790 33.564 31.823 -0.081 0.000 0.982 85 V HN 0.730 nan 8.190 nan 0.000 0.451 86 T N 4.779 119.327 114.554 -0.011 0.000 2.767 86 T HA 0.514 4.888 4.350 0.040 0.000 0.284 86 T C -0.050 174.644 174.700 -0.010 0.000 0.973 86 T CA -0.223 61.879 62.100 0.003 0.000 0.996 86 T CB 1.517 70.379 68.868 -0.011 0.000 0.927 86 T HN 0.338 nan 8.240 nan 0.000 0.456 87 V N 4.529 124.431 119.914 -0.018 0.000 2.997 87 V HA 0.458 4.602 4.120 0.040 0.000 0.311 87 V C 0.864 176.925 176.094 -0.056 0.000 1.066 87 V CA -0.975 61.292 62.300 -0.054 0.000 1.039 87 V CB 1.143 32.853 31.823 -0.188 0.000 1.081 87 V HN 0.820 nan 8.190 nan 0.000 0.467 88 I N 0.891 121.445 120.570 -0.027 0.000 3.060 88 I HA 0.367 4.561 4.170 0.040 0.000 0.285 88 I C 0.811 176.900 176.117 -0.047 0.000 1.190 88 I CA -0.171 61.113 61.300 -0.026 0.000 1.363 88 I CB 0.454 38.448 38.000 -0.010 0.000 1.396 88 I HN 0.714 nan 8.210 nan 0.000 0.607 89 S N 2.069 117.745 115.700 -0.039 0.000 2.600 89 S HA 0.506 5.000 4.470 0.040 0.000 0.265 89 S C 1.036 175.615 174.600 -0.035 0.000 1.325 89 S CA -0.101 58.073 58.200 -0.043 0.000 1.002 89 S CB 0.863 64.044 63.200 -0.031 0.000 0.921 89 S HN 1.859 nan 8.310 nan 0.000 0.554 90 G N -0.179 108.596 108.800 -0.041 0.000 2.195 90 G HA2 -0.175 3.809 3.960 0.040 0.000 0.246 90 G HA3 -0.175 3.809 3.960 0.040 0.000 0.246 90 G C -0.050 174.825 174.900 -0.042 0.000 0.984 90 G CA 0.142 45.224 45.100 -0.029 0.000 0.633 90 G HN 0.597 nan 8.290 nan 0.000 0.525 91 L N 1.092 122.258 121.223 -0.094 0.000 2.431 91 L HA 0.407 4.771 4.340 0.040 0.000 0.260 91 L C -0.448 176.345 176.870 -0.129 0.000 1.098 91 L CA -1.068 53.683 54.840 -0.148 0.000 0.800 91 L CB 0.372 42.216 42.059 -0.358 0.000 1.210 91 L HN -0.053 nan 8.230 nan 0.000 0.465 92 P HA 0.009 nan 4.420 nan 0.000 0.242 92 P C -0.568 176.850 177.300 0.198 0.000 1.197 92 P CA 0.734 63.873 63.100 0.066 0.000 0.765 92 P CB 0.010 31.759 31.700 0.083 0.000 0.936 93 F N -2.950 117.022 119.950 0.036 0.000 2.831 93 F HA 0.579 5.128 4.527 0.037 0.000 0.318 93 F C 0.777 176.595 175.800 0.030 0.000 1.174 93 F CA -0.526 57.492 58.000 0.029 0.000 0.918 93 F CB 0.241 39.273 39.000 0.053 0.000 1.364 93 F HN -0.303 nan 8.300 nan 0.000 0.475 94 S N -1.249 114.539 115.700 0.147 0.000 2.575 94 S HA 0.364 4.858 4.470 0.040 0.000 0.230 94 S C 0.273 174.952 174.600 0.133 0.000 1.062 94 S CA 0.683 58.903 58.200 0.034 0.000 0.913 94 S CB -0.173 63.046 63.200 0.032 0.000 0.837 94 S HN 1.271 nan 8.310 nan 0.000 0.487 95 T N -0.758 113.975 114.554 0.298 0.000 2.896 95 T HA 0.738 5.112 4.350 0.040 0.000 0.297 95 T C -0.997 173.902 174.700 0.331 0.000 1.108 95 T CA -0.556 61.690 62.100 0.244 0.000 1.004 95 T CB 1.850 70.791 68.868 0.121 0.000 1.159 95 T HN 0.127 nan 8.240 nan 0.000 0.499 96 S N 0.052 115.888 115.700 0.228 0.000 2.547 96 S HA 0.682 5.176 4.470 0.040 0.000 0.281 96 S C -1.070 173.591 174.600 0.102 0.000 1.118 96 S CA -0.542 57.774 58.200 0.193 0.000 0.947 96 S CB 1.627 64.897 63.200 0.116 0.000 1.053 96 S HN 0.921 nan 8.310 nan 0.000 0.482 97 T N 4.042 118.667 114.554 0.119 0.000 2.779 97 T HA 0.537 4.911 4.350 0.040 0.000 0.280 97 T C -1.054 173.722 174.700 0.128 0.000 0.987 97 T CA -0.601 61.555 62.100 0.095 0.000 0.966 97 T CB 1.135 70.059 68.868 0.095 0.000 0.933 97 T HN 0.637 nan 8.240 nan 0.000 0.442 98 E N 1.732 122.011 120.200 0.131 0.000 2.256 98 E HA 0.448 4.822 4.350 0.040 0.000 0.268 98 E C -0.651 176.166 176.600 0.362 0.000 0.877 98 E CA -0.859 55.682 56.400 0.236 0.000 0.757 98 E CB 2.617 32.371 29.700 0.090 0.000 1.183 98 E HN 0.339 nan 8.360 nan 0.000 0.418 99 R N 3.306 124.027 120.500 0.368 0.000 2.393 99 R HA 0.365 4.729 4.340 0.040 0.000 0.310 99 R C -0.743 175.676 176.300 0.198 0.000 0.968 99 R CA -0.640 55.620 56.100 0.268 0.000 0.867 99 R CB 0.892 31.291 30.300 0.164 0.000 1.124 99 R HN 0.531 nan 8.270 nan 0.000 0.450 100 L N 5.001 126.092 121.223 -0.220 0.000 2.456 100 L HA 0.051 4.415 4.340 0.040 0.000 0.277 100 L C 0.439 177.251 176.870 -0.097 0.000 1.124 100 L CA 0.266 54.857 54.840 -0.415 0.000 0.880 100 L CB 0.756 42.184 42.059 -1.051 0.000 1.192 100 L HN 0.848 nan 8.230 nan 0.000 0.463 101 E N 4.651 124.892 120.200 0.068 0.000 2.290 101 E HA 0.101 4.475 4.350 0.040 0.000 0.197 101 E C -0.562 176.161 176.600 0.206 0.000 0.948 101 E CA 0.424 56.898 56.400 0.125 0.000 0.895 101 E CB 0.892 30.682 29.700 0.150 0.000 0.865 101 E HN 0.469 nan 8.360 nan 0.000 0.486 102 F N 0.735 120.692 119.950 0.013 0.000 2.635 102 F HA 0.309 4.860 4.527 0.039 0.000 0.314 102 F C -1.709 174.116 175.800 0.042 0.000 1.119 102 F CA -1.113 56.897 58.000 0.016 0.000 1.000 102 F CB 1.363 40.371 39.000 0.013 0.000 1.278 102 F HN -0.248 nan 8.300 nan 0.000 0.446 103 V N 2.115 121.613 119.914 -0.694 0.000 2.760 103 V HA 0.679 4.823 4.120 0.040 0.000 0.309 103 V C -1.855 173.796 176.094 -0.740 0.000 1.077 103 V CA -0.479 61.551 62.300 -0.450 0.000 0.910 103 V CB 1.794 33.551 31.823 -0.110 0.000 1.008 103 V HN 0.803 nan 8.190 nan 0.000 0.424 104 D N 2.595 122.742 120.400 -0.421 0.000 2.421 104 D HA 0.314 4.978 4.640 0.040 0.000 0.254 104 D C 0.137 176.345 176.300 -0.152 0.000 1.238 104 D CA -0.166 53.672 54.000 -0.270 0.000 0.919 104 D CB 2.154 42.851 40.800 -0.172 0.000 1.152 104 D HN 0.653 nan 8.370 nan 0.000 0.552 105 D N 2.169 122.531 120.400 -0.064 0.000 2.178 105 D HA -0.130 4.534 4.640 0.040 0.000 0.202 105 D C 0.825 176.961 176.300 -0.273 0.000 0.974 105 D CA 0.865 54.812 54.000 -0.089 0.000 0.841 105 D CB 0.586 41.445 40.800 0.100 0.000 0.953 105 D HN 0.494 nan 8.370 nan 0.000 0.478 106 D N 0.091 120.397 120.400 -0.157 0.000 2.084 106 D HA -0.108 4.556 4.640 0.040 0.000 0.196 106 D C 1.699 177.800 176.300 -0.331 0.000 0.985 106 D CA 1.100 54.971 54.000 -0.215 0.000 0.826 106 D CB -0.421 40.292 40.800 -0.145 0.000 0.978 106 D HN 0.372 nan 8.370 nan 0.000 0.456 107 H N -0.199 118.723 119.070 -0.246 0.000 2.548 107 H HA 0.321 4.901 4.556 0.039 0.000 0.265 107 H C -0.048 175.026 175.328 -0.424 0.000 0.969 107 H CA 0.091 55.993 56.048 -0.244 0.000 1.155 107 H CB 0.144 29.847 29.762 -0.098 0.000 1.394 107 H HN -0.052 nan 8.280 nan 0.000 0.570 108 R N -0.060 120.062 120.500 -0.630 0.000 3.144 108 R HA -0.101 4.263 4.340 0.040 0.000 0.255 108 R C -1.379 174.520 176.300 -0.667 0.000 0.949 108 R CA 0.192 55.485 56.100 -1.345 0.000 0.649 108 R CB -2.203 27.389 30.300 -1.180 0.000 1.229 108 R HN 0.064 nan 8.270 nan 0.000 0.440 109 V N 2.050 121.752 119.914 -0.353 0.000 2.588 109 V HA 0.622 4.766 4.120 0.040 0.000 0.304 109 V C 0.012 176.269 176.094 0.271 0.000 1.042 109 V CA -0.781 61.486 62.300 -0.056 0.000 0.877 109 V CB 2.248 33.836 31.823 -0.391 0.000 0.996 109 V HN 0.336 nan 8.190 nan 0.000 0.425 110 L N 3.950 125.404 121.223 0.384 0.000 2.408 110 L HA 0.901 5.266 4.340 0.040 0.000 0.268 110 L C -0.376 176.706 176.870 0.353 0.000 0.986 110 L CA 0.033 55.107 54.840 0.390 0.000 0.820 110 L CB 2.285 44.575 42.059 0.385 0.000 1.303 110 L HN 0.787 nan 8.230 nan 0.000 0.411 111 S N 3.656 119.571 115.700 0.357 0.000 2.549 111 S HA 0.809 5.303 4.470 0.040 0.000 0.280 111 S C -1.017 173.786 174.600 0.339 0.000 1.109 111 S CA -0.543 57.824 58.200 0.279 0.000 0.905 111 S CB 1.567 64.876 63.200 0.182 0.000 1.081 111 S HN 0.594 nan 8.310 nan 0.000 0.477 112 F N 1.181 121.267 119.950 0.227 0.000 2.650 112 F HA 0.903 5.453 4.527 0.038 0.000 0.320 112 F C -0.736 175.198 175.800 0.222 0.000 1.091 112 F CA -1.165 56.972 58.000 0.228 0.000 0.962 112 F CB 1.281 40.488 39.000 0.345 0.000 1.363 112 F HN 0.905 nan 8.300 nan 0.000 0.482 113 R N 0.774 121.522 120.500 0.415 0.000 2.740 113 R HA 0.797 5.161 4.340 0.040 0.000 0.273 113 R C -2.259 174.265 176.300 0.373 0.000 0.998 113 R CA -1.126 55.142 56.100 0.280 0.000 0.900 113 R CB 1.809 32.209 30.300 0.168 0.000 1.223 113 R HN 0.588 nan 8.270 nan 0.000 0.466 114 V N 2.458 122.551 119.914 0.299 0.000 2.432 114 V HA 0.150 4.294 4.120 0.040 0.000 0.275 114 V C 0.979 177.187 176.094 0.190 0.000 1.043 114 V CA -0.227 62.211 62.300 0.229 0.000 0.925 114 V CB 1.406 33.289 31.823 0.100 0.000 0.985 114 V HN 0.747 nan 8.190 nan 0.000 0.466 115 V N 1.554 121.573 119.914 0.176 0.000 3.432 115 V HA 0.757 4.901 4.120 0.040 0.000 0.298 115 V C 0.510 176.678 176.094 0.124 0.000 1.464 115 V CA 0.582 62.965 62.300 0.139 0.000 1.046 115 V CB 0.230 32.125 31.823 0.120 0.000 0.887 115 V HN 0.898 nan 8.190 nan 0.000 0.441 116 G N -1.598 107.296 108.800 0.156 0.000 2.698 116 G HA2 0.747 4.731 3.960 0.040 0.000 0.293 116 G HA3 0.747 4.731 3.960 0.040 0.000 0.293 116 G C -0.357 174.630 174.900 0.144 0.000 1.437 116 G CA 0.028 45.191 45.100 0.104 0.000 0.852 116 G HN 1.459 nan 8.290 nan 0.000 0.499 117 G N -0.632 108.120 108.800 -0.079 0.000 2.371 117 G HA2 0.277 4.261 3.960 0.040 0.000 0.663 117 G HA3 0.277 4.261 3.960 0.040 0.000 0.663 117 G C 0.062 174.583 174.900 -0.630 0.000 1.311 117 G CA 0.356 45.296 45.100 -0.266 0.000 0.985 117 G HN 1.048 nan 8.290 nan 0.000 0.566 118 E N -0.712 119.190 120.200 -0.498 0.000 2.501 118 E HA 0.130 4.504 4.350 0.040 0.000 0.200 118 E C 1.509 177.910 176.600 -0.333 0.000 1.016 118 E CA 0.656 56.874 56.400 -0.303 0.000 0.921 118 E CB -0.063 29.612 29.700 -0.042 0.000 1.034 118 E HN 0.702 nan 8.360 nan 0.000 0.468 119 H N 0.177 119.028 119.070 -0.365 0.000 2.546 119 H HA 0.214 4.795 4.556 0.042 0.000 0.277 119 H C 0.486 175.679 175.328 -0.225 0.000 1.004 119 H CA 0.723 56.372 56.048 -0.665 0.000 1.231 119 H CB -0.325 28.569 29.762 -1.447 0.000 1.382 119 H HN 0.044 nan 8.280 nan 0.000 0.580 120 R N -0.375 120.095 120.500 -0.051 0.000 3.770 120 R HA -0.153 4.211 4.340 0.040 0.000 0.305 120 R C -0.971 175.411 176.300 0.136 0.000 1.184 120 R CA 0.841 56.971 56.100 0.050 0.000 0.823 120 R CB -2.345 27.978 30.300 0.039 0.000 1.285 120 R HN 0.405 nan 8.270 nan 0.000 0.499 121 L N 0.799 122.176 121.223 0.258 0.000 2.599 121 L HA 0.277 4.641 4.340 0.040 0.000 0.241 121 L C 0.372 177.342 176.870 0.167 0.000 1.207 121 L CA -0.645 54.279 54.840 0.140 0.000 0.987 121 L CB 0.808 42.827 42.059 -0.067 0.000 1.318 121 L HN -0.060 nan 8.230 nan 0.000 0.458 122 K N 1.697 122.187 120.400 0.150 0.000 2.368 122 K HA 0.084 4.428 4.320 0.040 0.000 0.282 122 K C 0.433 177.102 176.600 0.114 0.000 1.035 122 K CA 0.459 56.825 56.287 0.132 0.000 0.973 122 K CB 0.419 32.969 32.500 0.084 0.000 0.957 122 K HN 0.518 nan 8.250 nan 0.000 0.474 123 N N 1.779 120.551 118.700 0.120 0.000 2.776 123 N HA -0.303 4.461 4.740 0.040 0.000 0.249 123 N C -0.959 174.604 175.510 0.087 0.000 1.111 123 N CA 0.516 53.622 53.050 0.094 0.000 0.711 123 N CB -1.654 36.870 38.487 0.061 0.000 1.065 123 N HN 0.535 nan 8.380 nan 0.000 0.556 124 Y N 1.695 121.984 120.300 -0.018 0.000 2.632 124 Y HA 0.119 4.690 4.550 0.035 0.000 0.329 124 Y C 0.310 176.175 175.900 -0.059 0.000 1.174 124 Y CA 0.613 58.673 58.100 -0.067 0.000 1.469 124 Y CB 0.461 38.829 38.460 -0.154 0.000 1.242 124 Y HN -0.027 nan 8.280 nan 0.000 0.540 125 K N 4.007 124.163 120.400 -0.407 0.000 2.443 125 K HA 0.438 4.783 4.320 0.040 0.000 0.252 125 K C -1.286 175.062 176.600 -0.420 0.000 0.933 125 K CA -0.780 55.357 56.287 -0.250 0.000 0.792 125 K CB 1.981 34.477 32.500 -0.007 0.000 1.185 125 K HN 0.503 nan 8.250 nan 0.000 0.425 126 S N 1.979 117.437 115.700 -0.402 0.000 2.526 126 S HA 0.682 5.176 4.470 0.040 0.000 0.293 126 S C -1.259 173.309 174.600 -0.053 0.000 1.092 126 S CA -0.609 57.417 58.200 -0.289 0.000 0.980 126 S CB 1.128 63.936 63.200 -0.653 0.000 1.048 126 S HN 0.253 nan 8.310 nan 0.000 0.483 127 V N 3.812 123.824 119.914 0.164 0.000 2.577 127 V HA 0.572 4.716 4.120 0.040 0.000 0.303 127 V C -0.435 175.835 176.094 0.294 0.000 1.042 127 V CA -0.629 61.776 62.300 0.174 0.000 0.872 127 V CB 2.003 33.858 31.823 0.052 0.000 0.998 127 V HN 0.944 nan 8.190 nan 0.000 0.423 128 T N 3.263 117.995 114.554 0.296 0.000 2.812 128 T HA 0.608 4.982 4.350 0.040 0.000 0.282 128 T C -0.162 174.717 174.700 0.298 0.000 0.990 128 T CA -0.509 61.800 62.100 0.350 0.000 0.960 128 T CB 1.544 70.623 68.868 0.352 0.000 0.948 128 T HN 0.876 nan 8.240 nan 0.000 0.438 129 S N 1.668 117.560 115.700 0.320 0.000 2.532 129 S HA 0.840 5.334 4.470 0.040 0.000 0.301 129 S C -0.818 173.886 174.600 0.173 0.000 1.083 129 S CA -0.752 57.568 58.200 0.201 0.000 1.025 129 S CB 1.518 64.868 63.200 0.250 0.000 1.056 129 S HN 0.428 nan 8.310 nan 0.000 0.494 130 V N 2.445 122.409 119.914 0.084 0.000 2.483 130 V HA 0.543 4.687 4.120 0.040 0.000 0.297 130 V C -1.025 175.059 176.094 -0.018 0.000 1.027 130 V CA -0.678 61.665 62.300 0.071 0.000 0.855 130 V CB 1.211 33.106 31.823 0.120 0.000 0.995 130 V HN 0.978 nan 8.190 nan 0.000 0.424 131 N N 2.513 121.221 118.700 0.015 0.000 2.295 131 N HA 0.458 5.222 4.740 0.040 0.000 0.293 131 N C -0.983 174.401 175.510 -0.210 0.000 1.040 131 N CA -0.699 52.279 53.050 -0.119 0.000 0.840 131 N CB 2.521 40.976 38.487 -0.054 0.000 1.468 131 N HN 0.801 nan 8.380 nan 0.000 0.478 132 E N 1.654 121.611 120.200 -0.405 0.000 2.277 132 E HA 0.481 4.855 4.350 0.040 0.000 0.274 132 E C -1.214 174.890 176.600 -0.827 0.000 1.022 132 E CA -0.353 55.806 56.400 -0.403 0.000 0.853 132 E CB 0.798 30.341 29.700 -0.263 0.000 1.086 132 E HN 0.335 nan 8.360 nan 0.000 0.397 133 F N 2.420 122.083 119.950 -0.478 0.000 2.588 133 F HA 0.389 4.943 4.527 0.044 0.000 0.310 133 F C -0.776 174.822 175.800 -0.337 0.000 1.082 133 F CA -1.023 56.687 58.000 -0.484 0.000 0.929 133 F CB 1.501 40.016 39.000 -0.808 0.000 1.254 133 F HN 0.317 nan 8.300 nan 0.000 0.455 134 L N 2.526 123.778 121.223 0.049 0.000 2.313 134 L HA 0.457 4.821 4.340 0.040 0.000 0.283 134 L C -0.428 176.551 176.870 0.182 0.000 1.013 134 L CA -0.403 54.492 54.840 0.091 0.000 0.816 134 L CB 1.467 43.550 42.059 0.040 0.000 1.236 134 L HN 0.671 nan 8.230 nan 0.000 0.419 135 N N 2.981 121.813 118.700 0.221 0.000 2.448 135 N HA 0.057 4.821 4.740 0.040 0.000 0.250 135 N C 0.273 175.851 175.510 0.114 0.000 1.136 135 N CA -0.304 52.858 53.050 0.185 0.000 0.953 135 N CB 0.686 39.286 38.487 0.189 0.000 1.251 135 N HN 0.740 nan 8.380 nan 0.000 0.502 136 Q N 1.461 121.316 119.800 0.092 0.000 2.291 136 Q HA -0.154 4.210 4.340 0.040 0.000 0.205 136 Q C 0.983 177.015 176.000 0.052 0.000 0.970 136 Q CA 1.098 56.938 55.803 0.063 0.000 0.876 136 Q CB 0.087 28.857 28.738 0.053 0.000 0.935 136 Q HN 0.694 nan 8.270 nan 0.000 0.455 137 D N -0.561 119.872 120.400 0.055 0.000 2.091 137 D HA -0.111 4.553 4.640 0.040 0.000 0.199 137 D C 1.735 178.059 176.300 0.040 0.000 0.980 137 D CA 1.533 55.558 54.000 0.042 0.000 0.831 137 D CB -0.070 40.753 40.800 0.038 0.000 0.987 137 D HN 0.223 nan 8.370 nan 0.000 0.460 138 S N -1.579 114.150 115.700 0.050 0.000 2.496 138 S HA 0.243 4.737 4.470 0.040 0.000 0.224 138 S C 1.929 176.558 174.600 0.049 0.000 0.996 138 S CA 0.759 58.986 58.200 0.045 0.000 0.927 138 S CB 0.111 63.340 63.200 0.049 0.000 0.774 138 S HN 0.531 nan 8.310 nan 0.000 0.524 139 G N 1.233 110.068 108.800 0.058 0.000 2.179 139 G HA2 -0.246 3.738 3.960 0.040 0.000 0.260 139 G HA3 -0.246 3.738 3.960 0.040 0.000 0.260 139 G C -0.037 174.904 174.900 0.069 0.000 0.977 139 G CA 0.299 45.431 45.100 0.054 0.000 0.641 139 G HN 0.558 nan 8.290 nan 0.000 0.533 140 K N 0.596 121.051 120.400 0.093 0.000 2.174 140 K HA 0.571 4.915 4.320 0.040 0.000 0.275 140 K C 0.701 177.407 176.600 0.175 0.000 1.015 140 K CA -0.069 56.291 56.287 0.121 0.000 0.933 140 K CB 2.444 35.020 32.500 0.126 0.000 1.025 140 K HN 0.602 nan 8.250 nan 0.000 0.463 141 V N 0.402 120.414 119.914 0.163 0.000 2.834 141 V HA 0.678 4.822 4.120 0.040 0.000 0.313 141 V C -0.828 175.415 176.094 0.249 0.000 1.060 141 V CA -0.657 61.732 62.300 0.149 0.000 0.989 141 V CB 0.793 32.645 31.823 0.049 0.000 1.041 141 V HN 0.846 nan 8.190 nan 0.000 0.459 142 Y N -0.487 119.876 120.300 0.105 0.000 2.625 142 Y HA 0.864 5.437 4.550 0.039 0.000 0.338 142 Y C -0.604 175.363 175.900 0.110 0.000 1.123 142 Y CA -0.883 57.252 58.100 0.058 0.000 1.046 142 Y CB 1.442 39.867 38.460 -0.058 0.000 1.299 142 Y HN 0.647 nan 8.280 nan 0.000 0.464 143 T N 2.164 116.805 114.554 0.145 0.000 2.863 143 T HA 0.600 4.974 4.350 0.040 0.000 0.285 143 T C -1.263 173.566 174.700 0.215 0.000 1.009 143 T CA -0.701 61.462 62.100 0.105 0.000 0.989 143 T CB 1.649 70.566 68.868 0.081 0.000 1.004 143 T HN 0.587 nan 8.240 nan 0.000 0.455 144 V N 3.539 123.594 119.914 0.236 0.000 2.370 144 V HA 0.434 4.578 4.120 0.040 0.000 0.283 144 V C -0.154 176.035 176.094 0.158 0.000 1.023 144 V CA -0.734 61.689 62.300 0.206 0.000 0.857 144 V CB 1.484 33.443 31.823 0.227 0.000 0.985 144 V HN 0.684 nan 8.190 nan 0.000 0.443 145 V N 6.830 126.816 119.914 0.121 0.000 2.394 145 V HA 0.480 4.624 4.120 0.040 0.000 0.282 145 V C -0.144 176.004 176.094 0.091 0.000 1.031 145 V CA -0.440 61.930 62.300 0.117 0.000 0.881 145 V CB 1.577 33.464 31.823 0.106 0.000 0.982 145 V HN 0.635 nan 8.190 nan 0.000 0.451 146 L N 4.747 126.017 121.223 0.079 0.000 2.325 146 L HA 0.636 5.000 4.340 0.040 0.000 0.281 146 L C -0.200 176.710 176.870 0.068 0.000 1.004 146 L CA -0.279 54.534 54.840 -0.045 0.000 0.823 146 L CB 1.869 43.737 42.059 -0.319 0.000 1.236 146 L HN 0.678 nan 8.230 nan 0.000 0.415 147 E N 2.708 122.968 120.200 0.101 0.000 2.199 147 E HA 0.523 4.897 4.350 0.040 0.000 0.265 147 E C -1.126 175.593 176.600 0.199 0.000 0.882 147 E CA -0.457 56.080 56.400 0.229 0.000 0.759 147 E CB 1.737 31.593 29.700 0.260 0.000 1.148 147 E HN 0.611 nan 8.360 nan 0.000 0.412 148 S N 3.113 118.990 115.700 0.295 0.000 2.566 148 S HA 0.693 5.187 4.470 0.040 0.000 0.298 148 S C -0.971 173.683 174.600 0.090 0.000 1.083 148 S CA -0.773 57.531 58.200 0.174 0.000 0.978 148 S CB 0.907 64.323 63.200 0.361 0.000 1.073 148 S HN 0.544 nan 8.310 nan 0.000 0.491 149 Y N -1.419 118.726 120.300 -0.259 0.000 2.609 149 Y HA 0.863 5.429 4.550 0.028 0.000 0.342 149 Y C -0.538 174.855 175.900 -0.846 0.000 1.058 149 Y CA -0.948 56.809 58.100 -0.572 0.000 1.055 149 Y CB 1.410 39.507 38.460 -0.604 0.000 1.292 149 Y HN 0.768 nan 8.280 nan 0.000 0.476 150 T N 1.771 115.876 114.554 -0.748 0.000 2.893 150 T HA 0.732 5.106 4.350 0.040 0.000 0.293 150 T C -2.067 172.454 174.700 -0.298 0.000 1.027 150 T CA -0.513 61.231 62.100 -0.592 0.000 0.988 150 T CB 1.312 69.711 68.868 -0.781 0.000 1.043 150 T HN 1.144 nan 8.240 nan 0.000 0.461 151 V N 3.322 123.171 119.914 -0.110 0.000 3.120 151 V HA 0.466 4.610 4.120 0.040 0.000 0.303 151 V C -1.525 174.582 176.094 0.021 0.000 1.238 151 V CA -0.921 61.370 62.300 -0.015 0.000 1.008 151 V CB 2.444 34.327 31.823 0.101 0.000 1.064 151 V HN 0.997 nan 8.190 nan 0.000 0.434 152 D N 4.315 124.739 120.400 0.040 0.000 2.425 152 D HA 0.310 4.974 4.640 0.040 0.000 0.247 152 D C 0.295 176.628 176.300 0.055 0.000 1.147 152 D CA 0.506 54.530 54.000 0.040 0.000 0.879 152 D CB 0.818 41.644 40.800 0.044 0.000 1.179 152 D HN 0.499 nan 8.370 nan 0.000 0.456 153 I N 4.516 125.113 120.570 0.045 0.000 2.581 153 I HA 0.044 4.238 4.170 0.040 0.000 0.285 153 I C -1.750 174.394 176.117 0.044 0.000 1.129 153 I CA -1.413 59.918 61.300 0.050 0.000 1.397 153 I CB -0.053 37.971 38.000 0.039 0.000 1.399 153 I HN 0.080 nan 8.210 nan 0.000 0.537 154 P HA 0.104 nan 4.420 nan 0.000 0.274 154 P C -0.458 176.858 177.300 0.026 0.000 1.237 154 P CA -0.582 62.541 63.100 0.039 0.000 0.793 154 P CB 0.537 32.264 31.700 0.044 0.000 0.977 155 E N 0.448 120.659 120.200 0.019 0.000 2.366 155 E HA 0.299 4.673 4.350 0.040 0.000 0.266 155 E C 0.884 177.489 176.600 0.008 0.000 1.015 155 E CA 0.631 57.038 56.400 0.012 0.000 0.906 155 E CB -0.573 29.132 29.700 0.009 0.000 0.979 155 E HN 0.755 nan 8.360 nan 0.000 0.443 156 G N 3.893 112.697 108.800 0.007 0.000 2.195 156 G HA2 -0.211 3.773 3.960 0.040 0.000 0.224 156 G HA3 -0.211 3.773 3.960 0.040 0.000 0.224 156 G C -0.031 174.870 174.900 0.001 0.000 0.990 156 G CA -0.073 45.028 45.100 0.002 0.000 0.639 156 G HN 0.592 nan 8.290 nan 0.000 0.514 157 N N -0.447 118.258 118.700 0.009 0.000 2.469 157 N HA 0.633 5.397 4.740 0.040 0.000 0.286 157 N C -0.701 174.821 175.510 0.021 0.000 1.275 157 N CA 0.104 53.161 53.050 0.012 0.000 0.790 157 N CB 1.871 40.369 38.487 0.018 0.000 1.446 157 N HN 0.141 nan 8.380 nan 0.000 0.501 158 T N -0.685 113.884 114.554 0.024 0.000 2.936 158 T HA 0.110 4.484 4.350 0.040 0.000 0.282 158 T C 1.170 175.894 174.700 0.041 0.000 1.003 158 T CA -0.327 61.789 62.100 0.027 0.000 1.005 158 T CB 1.124 70.005 68.868 0.022 0.000 1.097 158 T HN 0.424 nan 8.240 nan 0.000 0.532 159 E N 0.472 120.694 120.200 0.036 0.000 2.070 159 E HA -0.186 4.188 4.350 0.040 0.000 0.197 159 E C 1.708 178.341 176.600 0.056 0.000 1.004 159 E CA 1.716 58.142 56.400 0.043 0.000 0.805 159 E CB 0.103 29.819 29.700 0.027 0.000 0.744 159 E HN 0.692 nan 8.360 nan 0.000 0.451 160 E N 0.799 121.026 120.200 0.046 0.000 2.106 160 E HA -0.181 4.193 4.350 0.040 0.000 0.192 160 E C 1.677 178.317 176.600 0.067 0.000 0.984 160 E CA 0.849 57.279 56.400 0.051 0.000 0.806 160 E CB -0.505 29.217 29.700 0.036 0.000 0.750 160 E HN 0.292 nan 8.360 nan 0.000 0.458 161 D N 1.264 121.701 120.400 0.061 0.000 2.092 161 D HA -0.113 4.551 4.640 0.040 0.000 0.193 161 D C 1.952 178.329 176.300 0.127 0.000 0.994 161 D CA 2.205 56.247 54.000 0.069 0.000 0.828 161 D CB -0.572 40.253 40.800 0.041 0.000 0.963 161 D HN 0.202 nan 8.370 nan 0.000 0.450 162 T N 0.803 115.437 114.554 0.134 0.000 2.708 162 T HA -0.174 4.200 4.350 0.040 0.000 0.266 162 T C 1.871 176.685 174.700 0.190 0.000 1.037 162 T CA 1.523 63.733 62.100 0.183 0.000 1.146 162 T CB -0.084 68.873 68.868 0.147 0.000 0.865 162 T HN 0.190 nan 8.240 nan 0.000 0.435 163 K N 0.433 120.935 120.400 0.170 0.000 2.026 163 K HA -0.086 4.258 4.320 0.040 0.000 0.208 163 K C 2.390 179.088 176.600 0.163 0.000 1.048 163 K CA 1.330 57.734 56.287 0.195 0.000 0.929 163 K CB -0.233 32.349 32.500 0.137 0.000 0.713 163 K HN 0.144 nan 8.250 nan 0.000 0.439 164 M N 0.455 120.140 119.600 0.141 0.000 2.117 164 M HA -0.115 4.389 4.480 0.040 0.000 0.262 164 M C 1.766 178.169 176.300 0.172 0.000 1.065 164 M CA 1.448 56.827 55.300 0.131 0.000 1.114 164 M CB -0.559 32.106 32.600 0.108 0.000 1.361 164 M HN 0.289 nan 8.290 nan 0.000 0.408 165 F N -0.118 119.839 119.950 0.012 0.000 2.084 165 F HA -0.104 4.446 4.527 0.039 0.000 0.296 165 F C 1.925 177.694 175.800 -0.052 0.000 1.111 165 F CA 1.789 59.777 58.000 -0.020 0.000 1.224 165 F CB -1.057 37.931 39.000 -0.019 0.000 0.991 165 F HN 0.007 nan 8.300 nan 0.000 0.471 166 V N 0.810 120.577 119.914 -0.244 0.000 2.307 166 V HA -0.279 3.865 4.120 0.040 0.000 0.245 166 V C 2.162 178.121 176.094 -0.225 0.000 1.045 166 V CA 2.195 64.220 62.300 -0.458 0.000 1.024 166 V CB -0.850 30.630 31.823 -0.573 0.000 0.651 166 V HN 0.226 nan 8.190 nan 0.000 0.449 167 D N 0.016 120.411 120.400 -0.008 0.000 2.149 167 D HA -0.151 4.513 4.640 0.040 0.000 0.198 167 D C 2.266 178.598 176.300 0.052 0.000 0.990 167 D CA 1.804 55.856 54.000 0.086 0.000 0.839 167 D CB -0.449 40.431 40.800 0.133 0.000 0.948 167 D HN 0.394 nan 8.370 nan 0.000 0.460 168 T N 0.082 114.652 114.554 0.026 0.000 2.746 168 T HA -0.093 4.281 4.350 0.040 0.000 0.267 168 T C 2.181 176.904 174.700 0.038 0.000 1.039 168 T CA 0.841 62.969 62.100 0.048 0.000 1.142 168 T CB -0.206 68.703 68.868 0.067 0.000 0.866 168 T HN -0.002 nan 8.240 nan 0.000 0.444 169 V N 0.920 120.782 119.914 -0.085 0.000 2.283 169 V HA -0.096 4.048 4.120 0.040 0.000 0.243 169 V C 2.658 178.797 176.094 0.076 0.000 1.039 169 V CA 1.136 63.386 62.300 -0.083 0.000 1.016 169 V CB -0.688 30.893 31.823 -0.403 0.000 0.650 169 V HN 0.282 nan 8.190 nan 0.000 0.449 170 V N 0.468 120.400 119.914 0.030 0.000 2.287 170 V HA -0.302 3.842 4.120 0.040 0.000 0.248 170 V C 2.490 178.688 176.094 0.173 0.000 1.053 170 V CA 2.462 64.835 62.300 0.123 0.000 1.027 170 V CB -0.740 31.168 31.823 0.142 0.000 0.646 170 V HN 0.586 nan 8.190 nan 0.000 0.447 171 K N 0.231 120.721 120.400 0.150 0.000 2.063 171 K HA -0.201 4.143 4.320 0.040 0.000 0.208 171 K C 1.917 178.628 176.600 0.185 0.000 1.048 171 K CA 1.730 58.108 56.287 0.152 0.000 0.928 171 K CB -0.567 32.008 32.500 0.123 0.000 0.713 171 K HN 0.299 nan 8.250 nan 0.000 0.442 172 L N 1.197 122.554 121.223 0.223 0.000 2.046 172 L HA -0.159 4.205 4.340 0.040 0.000 0.208 172 L C 1.665 178.777 176.870 0.404 0.000 1.077 172 L CA 1.660 56.690 54.840 0.316 0.000 0.747 172 L CB -0.633 41.629 42.059 0.339 0.000 0.896 172 L HN 0.301 nan 8.230 nan 0.000 0.432 173 N N -0.601 118.308 118.700 0.347 0.000 2.120 173 N HA -0.164 4.600 4.740 0.040 0.000 0.188 173 N C 1.853 177.529 175.510 0.276 0.000 1.024 173 N CA 1.421 54.621 53.050 0.250 0.000 0.852 173 N CB -0.384 38.227 38.487 0.208 0.000 1.003 173 N HN 0.328 nan 8.380 nan 0.000 0.424 174 L N 0.841 122.216 121.223 0.255 0.000 2.201 174 L HA -0.126 4.238 4.340 0.040 0.000 0.212 174 L C 2.180 179.140 176.870 0.150 0.000 1.105 174 L CA 0.920 55.886 54.840 0.210 0.000 0.775 174 L CB -0.350 41.816 42.059 0.178 0.000 0.913 174 L HN 0.227 nan 8.230 nan 0.000 0.440 175 Q N 0.117 120.006 119.800 0.148 0.000 2.079 175 Q HA -0.243 4.121 4.340 0.040 0.000 0.200 175 Q C 2.177 178.231 176.000 0.090 0.000 0.974 175 Q CA 1.470 57.344 55.803 0.118 0.000 0.840 175 Q CB -0.065 28.752 28.738 0.132 0.000 0.898 175 Q HN 0.344 nan 8.270 nan 0.000 0.430 176 K N 0.746 121.181 120.400 0.059 0.000 2.148 176 K HA -0.163 4.181 4.320 0.040 0.000 0.204 176 K C 1.965 178.589 176.600 0.040 0.000 1.050 176 K CA 0.623 56.886 56.287 -0.039 0.000 0.942 176 K CB -0.072 32.211 32.500 -0.361 0.000 0.724 176 K HN 0.089 nan 8.250 nan 0.000 0.446 177 L N 0.607 121.896 121.223 0.112 0.000 2.046 177 L HA -0.032 4.332 4.340 0.040 0.000 0.208 177 L C 2.083 178.969 176.870 0.027 0.000 1.077 177 L CA 2.299 57.169 54.840 0.049 0.000 0.747 177 L CB -0.954 41.076 42.059 -0.050 0.000 0.896 177 L HN 0.279 nan 8.230 nan 0.000 0.432 178 G N -1.163 107.667 108.800 0.051 0.000 2.418 178 G HA2 -0.189 3.795 3.960 0.040 0.000 0.217 178 G HA3 -0.189 3.795 3.960 0.040 0.000 0.217 178 G C 1.518 176.453 174.900 0.058 0.000 1.158 178 G CA 1.002 46.136 45.100 0.058 0.000 0.771 178 G HN 0.325 nan 8.290 nan 0.000 0.545 179 V N 1.527 121.473 119.914 0.052 0.000 2.343 179 V HA -0.136 4.008 4.120 0.040 0.000 0.247 179 V C 3.312 179.429 176.094 0.037 0.000 1.051 179 V CA 2.085 64.412 62.300 0.044 0.000 1.036 179 V CB -0.843 31.002 31.823 0.036 0.000 0.654 179 V HN 0.485 nan 8.190 nan 0.000 0.451 180 A N 0.048 122.890 122.820 0.037 0.000 1.855 180 A HA -0.095 4.249 4.320 0.040 0.000 0.215 180 A C 2.432 180.037 177.584 0.035 0.000 1.191 180 A CA 2.047 54.108 52.037 0.040 0.000 0.613 180 A CB -0.932 18.108 19.000 0.067 0.000 0.829 180 A HN 0.572 nan 8.150 nan 0.000 0.442 181 A N -1.739 121.103 122.820 0.037 0.000 1.978 181 A HA -0.115 4.229 4.320 0.040 0.000 0.220 181 A C 2.311 179.924 177.584 0.048 0.000 1.170 181 A CA 2.387 54.448 52.037 0.039 0.000 0.636 181 A CB -0.982 18.041 19.000 0.038 0.000 0.810 181 A HN 0.475 nan 8.150 nan 0.000 0.448 182 T N -1.585 113.001 114.554 0.054 0.000 3.051 182 T HA 0.057 4.431 4.350 0.040 0.000 0.255 182 T C 1.437 176.162 174.700 0.042 0.000 1.085 182 T CA 1.750 63.886 62.100 0.061 0.000 1.109 182 T CB -0.193 68.724 68.868 0.082 0.000 0.921 182 T HN 0.723 nan 8.240 nan 0.000 0.488 183 S N -0.968 114.749 115.700 0.029 0.000 2.820 183 S HA 0.650 5.144 4.470 0.040 0.000 0.265 183 S C 0.224 174.826 174.600 0.003 0.000 1.043 183 S CA -0.075 58.136 58.200 0.017 0.000 1.245 183 S CB 0.367 63.579 63.200 0.019 0.000 1.187 183 S HN 0.406 nan 8.310 nan 0.000 0.673 184 A N 2.274 125.092 122.820 -0.003 0.000 2.320 184 A HA 0.864 5.208 4.320 0.040 0.000 0.334 184 A C -2.821 174.729 177.584 -0.057 0.000 1.147 184 A CA -1.782 50.238 52.037 -0.029 0.000 0.820 184 A CB -0.204 18.781 19.000 -0.025 0.000 1.218 184 A HN 0.301 nan 8.150 nan 0.000 0.482 185 P HA 0.153 nan 4.420 nan 0.000 0.266 185 P C -0.139 177.048 177.300 -0.188 0.000 1.195 185 P CA 0.379 63.407 63.100 -0.120 0.000 0.768 185 P CB 0.238 31.855 31.700 -0.138 0.000 0.838 186 M N 1.950 121.474 119.600 -0.126 0.000 2.226 186 M HA 0.107 4.611 4.480 0.040 0.000 0.324 186 M C 1.014 177.195 176.300 -0.198 0.000 1.112 186 M CA 0.224 55.460 55.300 -0.107 0.000 1.176 186 M CB 0.160 32.748 32.600 -0.021 0.000 1.430 186 M HN 0.396 nan 8.290 nan 0.000 0.462 187 H N 0.854 119.921 119.070 -0.006 0.000 2.509 187 H HA 0.267 4.846 4.556 0.039 0.000 0.359 187 H C -0.430 174.894 175.328 -0.007 0.000 1.253 187 H CA -0.007 56.036 56.048 -0.009 0.000 1.373 187 H CB 0.669 30.423 29.762 -0.014 0.000 1.555 187 H HN 0.686 nan 8.280 nan 0.000 0.586 188 D N 0.000 120.466 120.400 0.109 0.000 6.856 188 D HA 0.000 4.664 4.640 0.040 0.000 0.175 188 D CA 0.000 54.036 54.000 0.060 0.000 0.868 188 D CB 0.000 40.834 40.800 0.057 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683