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 3nmh_1_C 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 SAPMHDD 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 0.000 174.656 174.600 0.094 0.000 1.055 13 S CA 0.000 58.249 58.200 0.081 0.000 1.107 13 S CB 0.000 63.228 63.200 0.047 0.000 0.593 14 E N 1.347 121.541 120.200 -0.010 0.000 2.012 14 E HA -0.136 4.214 4.350 0.000 0.000 0.197 14 E C 1.624 178.217 176.600 -0.012 0.000 1.007 14 E CA 2.391 58.704 56.400 -0.146 0.000 0.816 14 E CB -0.215 29.366 29.700 -0.199 0.000 0.762 14 E HN 0.620 nan 8.360 nan 0.000 0.451 15 Q N -0.252 119.548 119.800 0.001 0.000 2.224 15 Q HA -0.107 4.234 4.340 0.000 0.000 0.203 15 Q C 2.126 178.158 176.000 0.053 0.000 0.970 15 Q CA 1.159 56.977 55.803 0.025 0.000 0.865 15 Q CB 0.005 28.750 28.738 0.011 0.000 0.922 15 Q HN 0.216 nan 8.270 nan 0.000 0.445 16 K N -0.189 120.249 120.400 0.063 0.000 2.025 16 K HA -0.065 4.255 4.320 0.000 0.000 0.207 16 K C 2.135 178.789 176.600 0.091 0.000 1.049 16 K CA 1.599 57.926 56.287 0.066 0.000 0.933 16 K CB -0.038 32.498 32.500 0.060 0.000 0.714 16 K HN 0.129 nan 8.250 nan 0.000 0.438 17 T N 2.004 116.647 114.554 0.149 0.000 2.821 17 T HA -0.035 4.315 4.350 0.000 0.000 0.267 17 T C 1.880 176.679 174.700 0.165 0.000 1.046 17 T CA 0.911 63.112 62.100 0.168 0.000 1.139 17 T CB -0.085 68.948 68.868 0.275 0.000 0.871 17 T HN 0.088 nan 8.240 nan 0.000 0.454 18 L N 0.637 121.977 121.223 0.195 0.000 2.240 18 L HA 0.069 4.409 4.340 0.000 0.000 0.211 18 L C 2.719 179.658 176.870 0.116 0.000 1.106 18 L CA 0.815 55.759 54.840 0.172 0.000 0.793 18 L CB -0.488 41.670 42.059 0.166 0.000 0.927 18 L HN 0.330 nan 8.230 nan 0.000 0.446 19 E N 1.169 121.419 120.200 0.083 0.000 2.049 19 E HA -0.232 4.118 4.350 0.000 0.000 0.198 19 E C -0.598 176.030 176.600 0.046 0.000 1.007 19 E CA 1.895 58.327 56.400 0.055 0.000 0.809 19 E CB -0.585 29.137 29.700 0.037 0.000 0.749 19 E HN 0.306 nan 8.360 nan 0.000 0.450 20 P HA -0.102 nan 4.420 nan 0.000 0.219 20 P C 1.603 178.914 177.300 0.019 0.000 1.150 20 P CA 0.933 64.035 63.100 0.004 0.000 0.814 20 P CB 0.006 31.702 31.700 -0.006 0.000 0.787 21 V N 0.682 120.655 119.914 0.099 0.000 2.295 21 V HA -0.233 3.887 4.120 0.000 0.000 0.246 21 V C 2.725 178.976 176.094 0.260 0.000 1.049 21 V CA 1.630 64.058 62.300 0.214 0.000 1.024 21 V CB -1.101 30.865 31.823 0.239 0.000 0.648 21 V HN -0.006 nan 8.190 nan 0.000 0.447 22 I N -0.460 120.241 120.570 0.218 0.000 2.163 22 I HA -0.222 3.949 4.170 0.000 0.000 0.243 22 I C 2.609 178.782 176.117 0.094 0.000 1.085 22 I CA 1.427 62.860 61.300 0.222 0.000 1.347 22 I CB -0.447 37.623 38.000 0.117 0.000 1.044 22 I HN 0.225 nan 8.210 nan 0.000 0.408 23 K N 0.292 120.699 120.400 0.012 0.000 2.148 23 K HA -0.066 4.254 4.320 0.000 0.000 0.204 23 K C 2.098 178.600 176.600 -0.163 0.000 1.050 23 K CA 1.440 57.689 56.287 -0.063 0.000 0.942 23 K CB -0.621 31.841 32.500 -0.063 0.000 0.724 23 K HN 0.352 nan 8.250 nan 0.000 0.446 24 T N 0.026 114.436 114.554 -0.241 0.000 2.809 24 T HA -0.058 4.292 4.350 0.000 0.000 0.260 24 T C 1.518 175.818 174.700 -0.668 0.000 1.039 24 T CA 1.245 63.022 62.100 -0.538 0.000 1.141 24 T CB -0.180 68.208 68.868 -0.800 0.000 0.869 24 T HN 0.228 nan 8.240 nan 0.000 0.437 25 Y N -0.760 119.377 120.300 -0.272 0.000 2.483 25 Y HA 0.278 4.828 4.550 0.000 0.000 0.258 25 Y C 1.259 176.816 175.900 -0.572 0.000 1.083 25 Y CA -0.134 57.692 58.100 -0.457 0.000 1.283 25 Y CB 0.483 38.637 38.460 -0.511 0.000 1.178 25 Y HN 0.231 nan 8.280 nan 0.000 0.515 26 H N 1.423 120.470 119.070 -0.037 0.000 2.476 26 H HA 0.382 4.939 4.556 0.001 0.000 0.256 26 H C -0.581 174.661 175.328 -0.143 0.000 1.321 26 H CA -0.002 56.004 56.048 -0.069 0.000 1.056 26 H CB -0.040 29.757 29.762 0.057 0.000 1.643 26 H HN 0.375 nan 8.280 nan 0.000 0.541 27 Q N 0.669 120.302 119.800 -0.279 0.000 2.375 27 Q HA 0.458 4.798 4.340 0.000 0.000 0.271 27 Q C -1.111 174.604 176.000 -0.474 0.000 1.074 27 Q CA -0.726 54.945 55.803 -0.220 0.000 0.808 27 Q CB 2.638 31.283 28.738 -0.155 0.000 1.327 27 Q HN 0.156 nan 8.270 nan 0.000 0.441 28 F N 0.634 120.554 119.950 -0.050 0.000 2.547 28 F HA 0.272 4.799 4.527 0.000 0.000 0.316 28 F C 0.325 176.095 175.800 -0.049 0.000 1.121 28 F CA -0.869 57.097 58.000 -0.057 0.000 0.911 28 F CB 1.728 40.685 39.000 -0.070 0.000 1.179 28 F HN 0.379 nan 8.300 nan 0.000 0.443 29 E N 4.229 124.490 120.200 0.102 0.000 2.437 29 E HA 0.046 4.397 4.350 0.000 0.000 0.263 29 E C -2.038 174.596 176.600 0.057 0.000 1.030 29 E CA -1.292 55.138 56.400 0.049 0.000 0.934 29 E CB 0.114 29.830 29.700 0.027 0.000 0.943 29 E HN 0.239 nan 8.360 nan 0.000 0.444 30 P HA 0.045 nan 4.420 nan 0.000 0.268 30 P C -0.805 176.507 177.300 0.020 0.000 1.205 30 P CA 0.299 63.413 63.100 0.023 0.000 0.771 30 P CB 0.677 32.384 31.700 0.013 0.000 0.858 31 D N 2.684 123.094 120.400 0.016 0.000 2.804 31 D HA 0.118 4.759 4.640 0.000 0.000 0.209 31 D C -2.156 174.150 176.300 0.010 0.000 1.314 31 D CA -1.362 52.646 54.000 0.014 0.000 0.894 31 D CB 1.819 42.629 40.800 0.017 0.000 1.615 31 D HN 0.091 nan 8.370 nan 0.000 0.571 32 P HA -0.001 nan 4.420 nan 0.000 0.236 32 P C 1.009 178.317 177.300 0.013 0.000 1.177 32 P CA 0.643 63.749 63.100 0.011 0.000 0.773 32 P CB 0.151 31.857 31.700 0.010 0.000 0.878 33 T N -3.499 111.064 114.554 0.015 0.000 3.065 33 T HA 0.063 4.414 4.350 0.000 0.000 0.252 33 T C 0.921 175.634 174.700 0.021 0.000 1.099 33 T CA 0.341 62.452 62.100 0.018 0.000 1.063 33 T CB -0.833 68.046 68.868 0.019 0.000 0.948 33 T HN 0.226 nan 8.240 nan 0.000 0.506 34 T N -0.821 113.743 114.554 0.015 0.000 2.950 34 T HA 0.610 4.960 4.350 0.000 0.000 0.288 34 T C -0.565 174.139 174.700 0.007 0.000 1.035 34 T CA -1.024 61.083 62.100 0.011 0.000 1.028 34 T CB 1.476 70.337 68.868 -0.011 0.000 1.109 34 T HN 0.294 nan 8.240 nan 0.000 0.514 35 C N 3.090 122.400 119.300 0.017 0.000 2.379 35 C HA 0.889 5.349 4.460 0.000 0.000 0.323 35 C C 0.221 175.161 174.990 -0.083 0.000 1.262 35 C CA 0.111 59.142 59.018 0.021 0.000 1.581 35 C CB -0.099 27.713 27.740 0.120 0.000 2.221 35 C HN 1.262 nan 8.230 nan 0.000 0.497 36 T N 2.437 116.869 114.554 -0.204 0.000 2.907 36 T HA 0.808 5.158 4.350 0.000 0.000 0.292 36 T C -0.605 173.780 174.700 -0.525 0.000 1.043 36 T CA -0.462 61.355 62.100 -0.470 0.000 1.003 36 T CB 1.734 70.414 68.868 -0.314 0.000 1.084 36 T HN 1.044 nan 8.240 nan 0.000 0.483 37 S N 0.765 115.962 115.700 -0.838 0.000 2.588 37 S HA 0.673 5.143 4.470 0.000 0.000 0.269 37 S C -2.256 172.140 174.600 -0.340 0.000 1.157 37 S CA -0.840 57.056 58.200 -0.508 0.000 0.824 37 S CB 1.572 64.505 63.200 -0.444 0.000 1.126 37 S HN 1.072 nan 8.310 nan 0.000 0.464 38 L N 3.811 124.956 121.223 -0.131 0.000 2.349 38 L HA 0.731 5.071 4.340 0.000 0.000 0.278 38 L C -1.574 175.289 176.870 -0.013 0.000 0.996 38 L CA -0.433 54.370 54.840 -0.061 0.000 0.825 38 L CB 1.298 43.321 42.059 -0.059 0.000 1.243 38 L HN 0.597 nan 8.230 nan 0.000 0.412 39 I N 3.957 124.545 120.570 0.029 0.000 2.441 39 I HA 0.488 4.658 4.170 0.000 0.000 0.295 39 I C -0.010 176.129 176.117 0.036 0.000 0.994 39 I CA -0.276 61.062 61.300 0.064 0.000 1.144 39 I CB 1.709 39.791 38.000 0.136 0.000 1.314 39 I HN 0.574 nan 8.210 nan 0.000 0.445 40 T N 5.344 119.917 114.554 0.032 0.000 2.856 40 T HA 0.539 4.889 4.350 0.000 0.000 0.283 40 T C -0.493 174.230 174.700 0.037 0.000 1.008 40 T CA -0.610 61.505 62.100 0.026 0.000 0.997 40 T CB 2.165 71.038 68.868 0.009 0.000 0.992 40 T HN 0.445 nan 8.240 nan 0.000 0.454 41 Q N 1.852 121.679 119.800 0.044 0.000 2.263 41 Q HA 0.408 4.748 4.340 0.000 0.000 0.266 41 Q C -1.122 174.894 176.000 0.026 0.000 1.002 41 Q CA -0.572 55.252 55.803 0.036 0.000 0.790 41 Q CB 1.406 30.177 28.738 0.055 0.000 1.272 41 Q HN 0.561 nan 8.270 nan 0.000 0.435 42 R N 4.072 124.558 120.500 -0.022 0.000 2.308 42 R HA 0.607 4.947 4.340 0.000 0.000 0.305 42 R C -0.791 175.424 176.300 -0.141 0.000 1.053 42 R CA -0.201 55.857 56.100 -0.070 0.000 0.957 42 R CB 0.575 30.762 30.300 -0.188 0.000 1.022 42 R HN 0.729 nan 8.270 nan 0.000 0.461 43 I N 3.893 124.404 120.570 -0.099 0.000 2.466 43 I HA 0.190 4.360 4.170 0.000 0.000 0.289 43 I C -0.253 175.803 176.117 -0.102 0.000 1.026 43 I CA -0.891 60.348 61.300 -0.102 0.000 1.078 43 I CB 1.972 39.980 38.000 0.015 0.000 1.249 43 I HN 0.576 nan 8.210 nan 0.000 0.429 44 H N 5.982 125.116 119.070 0.108 0.000 2.799 44 H HA 0.613 5.170 4.556 0.000 0.000 0.225 44 H C -0.233 175.158 175.328 0.106 0.000 1.904 44 H CA -0.088 56.032 56.048 0.120 0.000 1.344 44 H CB 0.061 29.862 29.762 0.065 0.000 1.744 44 H HN 0.669 nan 8.280 nan 0.000 0.542 45 A N 2.387 125.317 122.820 0.182 0.000 2.608 45 A HA 0.534 4.854 4.320 0.000 0.000 0.292 45 A C -2.966 174.683 177.584 0.109 0.000 1.066 45 A CA -1.614 50.500 52.037 0.128 0.000 0.676 45 A CB 1.531 20.588 19.000 0.095 0.000 1.277 45 A HN 0.078 nan 8.150 nan 0.000 0.413 46 P HA 0.374 nan 4.420 nan 0.000 0.274 46 P C 0.867 178.198 177.300 0.052 0.000 1.231 46 P CA 0.505 63.637 63.100 0.054 0.000 0.790 46 P CB 0.991 32.716 31.700 0.042 0.000 0.951 47 A N 2.005 124.841 122.820 0.027 0.000 2.019 47 A HA -0.166 4.154 4.320 0.000 0.000 0.219 47 A C 1.996 179.631 177.584 0.086 0.000 1.164 47 A CA 2.117 54.176 52.037 0.038 0.000 0.644 47 A CB -1.649 17.331 19.000 -0.033 0.000 0.805 47 A HN 0.607 nan 8.150 nan 0.000 0.449 48 S N -0.850 114.887 115.700 0.063 0.000 2.474 48 S HA -0.024 4.446 4.470 0.000 0.000 0.235 48 S C 1.481 176.138 174.600 0.095 0.000 0.997 48 S CA 1.225 59.477 58.200 0.088 0.000 0.949 48 S CB -0.311 62.917 63.200 0.047 0.000 0.766 48 S HN 0.248 nan 8.310 nan 0.000 0.517 49 V N 0.773 120.734 119.914 0.078 0.000 2.672 49 V HA 0.056 4.176 4.120 0.000 0.000 0.242 49 V C 2.512 178.640 176.094 0.057 0.000 1.059 49 V CA 0.821 63.157 62.300 0.061 0.000 1.081 49 V CB -0.304 31.550 31.823 0.051 0.000 0.752 49 V HN 0.403 nan 8.190 nan 0.000 0.472 50 V N -0.091 119.868 119.914 0.075 0.000 2.270 50 V HA -0.275 3.845 4.120 0.000 0.000 0.245 50 V C 2.148 178.296 176.094 0.091 0.000 1.043 50 V CA 2.449 64.784 62.300 0.059 0.000 1.014 50 V CB -0.755 31.113 31.823 0.076 0.000 0.645 50 V HN 0.786 nan 8.190 nan 0.000 0.447 51 W N 2.122 123.396 121.300 -0.044 0.000 2.318 51 W HA -0.161 4.499 4.660 0.000 0.000 0.313 51 W C -0.551 175.948 176.519 -0.033 0.000 1.221 51 W CA 1.888 59.209 57.345 -0.040 0.000 1.266 51 W CB -1.445 27.995 29.460 -0.034 0.000 1.150 51 W HN 0.348 nan 8.180 nan 0.000 0.496 52 P HA -0.198 nan 4.420 nan 0.000 0.218 52 P C 1.754 178.916 177.300 -0.229 0.000 1.148 52 P CA 1.431 64.374 63.100 -0.261 0.000 0.822 52 P CB -0.316 31.333 31.700 -0.084 0.000 0.784 53 L N -1.344 119.781 121.223 -0.162 0.000 2.093 53 L HA -0.103 4.237 4.340 0.000 0.000 0.208 53 L C 2.339 179.094 176.870 -0.190 0.000 1.085 53 L CA 1.568 56.325 54.840 -0.138 0.000 0.755 53 L CB -1.442 40.518 42.059 -0.165 0.000 0.904 53 L HN -0.010 nan 8.230 nan 0.000 0.435 54 I N -1.330 119.051 120.570 -0.315 0.000 2.406 54 I HA -0.199 3.972 4.170 0.000 0.000 0.249 54 I C 2.553 178.522 176.117 -0.247 0.000 1.122 54 I CA 0.456 61.609 61.300 -0.245 0.000 1.431 54 I CB -0.096 37.795 38.000 -0.182 0.000 1.087 54 I HN 0.151 nan 8.210 nan 0.000 0.424 55 R N 1.635 121.778 120.500 -0.596 0.000 2.148 55 R HA -0.067 4.273 4.340 0.000 0.000 0.223 55 R C 1.215 177.375 176.300 -0.234 0.000 1.088 55 R CA 0.644 56.365 56.100 -0.632 0.000 0.985 55 R CB -0.320 29.311 30.300 -1.114 0.000 0.880 55 R HN -0.015 nan 8.270 nan 0.000 0.451 56 R N 0.797 121.207 120.500 -0.151 0.000 2.459 56 R HA -0.015 4.325 4.340 0.000 0.000 0.301 56 R C 0.311 176.644 176.300 0.055 0.000 1.286 56 R CA 0.017 56.100 56.100 -0.028 0.000 1.046 56 R CB -0.987 29.314 30.300 0.003 0.000 1.071 56 R HN 0.200 nan 8.270 nan 0.000 0.512 57 F N 2.504 122.405 119.950 -0.082 0.000 2.293 57 F HA -0.108 4.420 4.527 0.001 0.000 0.300 57 F C 1.336 177.092 175.800 -0.073 0.000 1.086 57 F CA 1.713 59.667 58.000 -0.076 0.000 1.375 57 F CB 0.195 39.156 39.000 -0.066 0.000 1.045 57 F HN 0.682 nan 8.300 nan 0.000 0.516 58 D N -1.350 119.010 120.400 -0.067 0.000 2.363 58 D HA -0.112 4.528 4.640 0.000 0.000 0.226 58 D C 0.487 176.703 176.300 -0.140 0.000 1.020 58 D CA 0.387 54.305 54.000 -0.137 0.000 0.892 58 D CB -1.140 39.644 40.800 -0.026 0.000 0.900 58 D HN 0.442 nan 8.370 nan 0.000 0.531 59 N N 0.234 118.861 118.700 -0.121 0.000 2.622 59 N HA 0.102 4.842 4.740 0.000 0.000 0.304 59 N C -1.884 173.558 175.510 -0.113 0.000 1.844 59 N CA -1.204 51.790 53.050 -0.094 0.000 0.886 59 N CB 0.977 39.453 38.487 -0.017 0.000 1.366 59 N HN -0.078 nan 8.380 nan 0.000 0.491 60 P HA -0.156 nan 4.420 nan 0.000 0.222 60 P C 1.125 178.207 177.300 -0.363 0.000 1.147 60 P CA 1.099 63.999 63.100 -0.333 0.000 0.790 60 P CB 0.167 31.605 31.700 -0.437 0.000 0.780 61 E N 1.012 121.064 120.200 -0.247 0.000 2.333 61 E HA -0.207 4.143 4.350 0.000 0.000 0.198 61 E C 2.025 178.516 176.600 -0.182 0.000 1.007 61 E CA 0.754 57.024 56.400 -0.217 0.000 0.845 61 E CB -0.880 28.725 29.700 -0.157 0.000 0.766 61 E HN 0.260 nan 8.360 nan 0.000 0.507 62 R N 0.370 120.800 120.500 -0.116 0.000 2.189 62 R HA -0.155 4.185 4.340 0.000 0.000 0.223 62 R C 1.308 177.621 176.300 0.022 0.000 1.092 62 R CA 1.583 57.660 56.100 -0.039 0.000 0.989 62 R CB -0.084 30.224 30.300 0.013 0.000 0.876 62 R HN 0.472 nan 8.270 nan 0.000 0.457 63 Y N -2.650 117.562 120.300 -0.147 0.000 2.672 63 Y HA 0.487 5.037 4.550 0.000 0.000 0.252 63 Y C -0.898 174.860 175.900 -0.237 0.000 1.132 63 Y CA -1.003 56.998 58.100 -0.165 0.000 1.228 63 Y CB 0.375 38.781 38.460 -0.090 0.000 1.310 63 Y HN -0.295 nan 8.280 nan 0.000 0.549 64 K N 1.393 121.461 120.400 -0.555 0.000 2.259 64 K HA 0.345 4.665 4.320 0.000 0.000 0.249 64 K C -0.928 175.386 176.600 -0.477 0.000 0.942 64 K CA -0.935 55.038 56.287 -0.524 0.000 0.816 64 K CB 1.471 33.662 32.500 -0.516 0.000 1.155 64 K HN 0.165 nan 8.250 nan 0.000 0.428 65 H N 1.351 120.259 119.070 -0.270 0.000 2.505 65 H HA 0.191 4.747 4.556 0.000 0.000 0.355 65 H C 0.303 175.424 175.328 -0.344 0.000 1.179 65 H CA -0.049 55.709 56.048 -0.483 0.000 1.343 65 H CB 0.499 29.763 29.762 -0.830 0.000 1.501 65 H HN 0.686 nan 8.280 nan 0.000 0.569 66 F N -1.372 118.612 119.950 0.056 0.000 2.884 66 F HA -0.233 4.294 4.527 0.000 0.000 0.294 66 F C -0.238 175.538 175.800 -0.039 0.000 0.723 66 F CA -0.100 57.904 58.000 0.007 0.000 1.294 66 F CB -1.575 37.431 39.000 0.010 0.000 1.551 66 F HN 0.155 nan 8.300 nan 0.000 0.363 67 V N 1.388 121.317 119.914 0.024 0.000 2.376 67 V HA 0.188 4.308 4.120 0.000 0.000 0.287 67 V C 0.850 176.908 176.094 -0.061 0.000 1.015 67 V CA -0.306 61.969 62.300 -0.041 0.000 0.834 67 V CB 1.724 33.473 31.823 -0.123 0.000 1.001 67 V HN 0.290 nan 8.190 nan 0.000 0.428 68 K N 5.334 125.710 120.400 -0.039 0.000 2.202 68 K HA 0.250 4.570 4.320 0.000 0.000 0.201 68 K C 0.653 177.219 176.600 -0.056 0.000 1.051 68 K CA -0.004 56.259 56.287 -0.040 0.000 0.977 68 K CB 0.581 33.071 32.500 -0.016 0.000 0.792 68 K HN 0.638 nan 8.250 nan 0.000 0.469 69 R N -0.567 119.896 120.500 -0.062 0.000 2.764 69 R HA 0.640 4.980 4.340 0.000 0.000 0.270 69 R C -1.768 174.480 176.300 -0.087 0.000 1.014 69 R CA -1.051 55.008 56.100 -0.069 0.000 0.904 69 R CB 1.814 32.085 30.300 -0.049 0.000 1.236 69 R HN 0.120 nan 8.270 nan 0.000 0.466 70 C N 0.950 120.193 119.300 -0.094 0.000 3.171 70 C HA 0.793 5.253 4.460 0.000 0.000 0.336 70 C C -1.641 173.292 174.990 -0.094 0.000 1.198 70 C CA -0.405 58.542 59.018 -0.118 0.000 1.319 70 C CB 1.774 29.408 27.740 -0.176 0.000 1.682 70 C HN 1.082 nan 8.230 nan 0.000 0.497 71 R N 3.884 124.331 120.500 -0.088 0.000 2.663 71 R HA 0.704 5.044 4.340 0.000 0.000 0.267 71 R C -2.249 174.024 176.300 -0.046 0.000 1.038 71 R CA -0.838 55.229 56.100 -0.056 0.000 0.886 71 R CB 0.782 31.062 30.300 -0.034 0.000 1.249 71 R HN 0.431 nan 8.270 nan 0.000 0.463 72 L N 3.098 124.313 121.223 -0.015 0.000 2.290 72 L HA 0.314 4.654 4.340 0.000 0.000 0.284 72 L C 1.210 178.095 176.870 0.026 0.000 1.078 72 L CA -0.369 54.485 54.840 0.023 0.000 0.815 72 L CB 1.174 43.265 42.059 0.053 0.000 1.162 72 L HN 0.826 nan 8.230 nan 0.000 0.435 73 I N -0.944 119.648 120.570 0.036 0.000 3.783 73 I HA 0.288 4.459 4.170 0.000 0.000 0.310 73 I C 0.605 176.746 176.117 0.040 0.000 1.274 73 I CA 0.160 61.479 61.300 0.032 0.000 1.294 73 I CB 0.528 38.545 38.000 0.029 0.000 1.051 73 I HN 0.493 nan 8.210 nan 0.000 0.435 74 S N 0.317 116.051 115.700 0.055 0.000 2.543 74 S HA 0.670 5.141 4.470 0.000 0.000 0.271 74 S C -0.230 174.406 174.600 0.060 0.000 1.148 74 S CA 0.220 58.451 58.200 0.052 0.000 0.914 74 S CB 1.074 64.306 63.200 0.052 0.000 1.096 74 S HN 1.079 nan 8.310 nan 0.000 0.471 75 G N 3.578 112.403 108.800 0.042 0.000 2.725 75 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 75 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 75 G C -0.193 174.730 174.900 0.038 0.000 1.357 75 G CA 0.368 45.488 45.100 0.034 0.000 0.866 75 G HN 0.965 nan 8.290 nan 0.000 0.548 76 D N -0.820 119.598 120.400 0.029 0.000 2.469 76 D HA 0.392 5.033 4.640 0.000 0.000 0.213 76 D C 1.510 177.831 176.300 0.036 0.000 1.135 76 D CA 0.986 55.003 54.000 0.028 0.000 0.834 76 D CB 0.603 41.410 40.800 0.011 0.000 1.009 76 D HN 2.248 nan 8.370 nan 0.000 0.507 77 G N 0.470 109.298 108.800 0.047 0.000 2.273 77 G HA2 -0.160 3.800 3.960 0.000 0.000 0.162 77 G HA3 -0.160 3.800 3.960 0.000 0.000 0.162 77 G C -0.307 174.580 174.900 -0.021 0.000 1.006 77 G CA -0.290 44.846 45.100 0.059 0.000 0.704 77 G HN 0.260 nan 8.290 nan 0.000 0.487 78 D N -0.005 120.366 120.400 -0.050 0.000 2.478 78 D HA 0.529 5.170 4.640 0.000 0.000 0.263 78 D C 0.990 177.210 176.300 -0.134 0.000 1.153 78 D CA -0.463 53.487 54.000 -0.084 0.000 1.038 78 D CB 1.230 41.999 40.800 -0.052 0.000 1.120 78 D HN 0.065 nan 8.370 nan 0.000 0.564 79 V N 0.375 120.215 119.914 -0.123 0.000 2.644 79 V HA 0.296 4.416 4.120 0.000 0.000 0.305 79 V C 1.574 177.617 176.094 -0.086 0.000 1.053 79 V CA 1.707 63.934 62.300 -0.123 0.000 1.186 79 V CB 0.307 32.083 31.823 -0.079 0.000 0.895 79 V HN 0.947 nan 8.190 nan 0.000 0.490 80 G N 3.591 112.337 108.800 -0.089 0.000 2.213 80 G HA2 -0.231 3.730 3.960 0.000 0.000 0.226 80 G HA3 -0.231 3.730 3.960 0.000 0.000 0.226 80 G C 0.383 175.265 174.900 -0.030 0.000 0.992 80 G CA 0.088 45.166 45.100 -0.037 0.000 0.632 80 G HN 0.767 nan 8.290 nan 0.000 0.511 81 S N -0.264 115.386 115.700 -0.083 0.000 2.572 81 S HA 0.508 4.979 4.470 0.000 0.000 0.279 81 S C 0.300 174.976 174.600 0.126 0.000 1.341 81 S CA 0.178 58.383 58.200 0.008 0.000 1.043 81 S CB 2.031 65.246 63.200 0.025 0.000 0.887 81 S HN 0.856 nan 8.310 nan 0.000 0.516 82 V N 3.907 123.947 119.914 0.210 0.000 2.531 82 V HA 0.520 4.640 4.120 0.000 0.000 0.301 82 V C 0.023 176.248 176.094 0.218 0.000 1.034 82 V CA -0.900 61.547 62.300 0.245 0.000 0.865 82 V CB 1.539 33.444 31.823 0.137 0.000 0.995 82 V HN 0.923 nan 8.190 nan 0.000 0.424 83 R N 2.559 123.167 120.500 0.179 0.000 2.778 83 R HA 0.776 5.116 4.340 0.000 0.000 0.277 83 R C -0.755 175.517 176.300 -0.046 0.000 0.977 83 R CA -0.813 55.267 56.100 -0.034 0.000 0.950 83 R CB 2.447 32.532 30.300 -0.359 0.000 1.165 83 R HN 0.655 nan 8.270 nan 0.000 0.474 84 E N 2.207 122.372 120.200 -0.058 0.000 2.133 84 E HA 0.297 4.647 4.350 0.000 0.000 0.274 84 E C -1.229 175.323 176.600 -0.080 0.000 0.930 84 E CA -0.859 55.514 56.400 -0.046 0.000 0.770 84 E CB 1.827 31.515 29.700 -0.021 0.000 1.104 84 E HN 0.402 nan 8.360 nan 0.000 0.403 85 V N 3.420 123.285 119.914 -0.082 0.000 2.581 85 V HA 0.333 4.454 4.120 0.000 0.000 0.303 85 V C -0.058 176.007 176.094 -0.049 0.000 1.041 85 V CA -0.704 61.539 62.300 -0.094 0.000 0.907 85 V CB 2.144 33.886 31.823 -0.135 0.000 0.994 85 V HN 0.706 nan 8.190 nan 0.000 0.442 86 T N 3.873 118.402 114.554 -0.043 0.000 2.749 86 T HA 0.513 4.864 4.350 0.000 0.000 0.287 86 T C -0.315 174.380 174.700 -0.008 0.000 0.970 86 T CA -0.239 61.850 62.100 -0.017 0.000 0.980 86 T CB 1.164 70.022 68.868 -0.017 0.000 0.924 86 T HN 0.356 nan 8.240 nan 0.000 0.456 87 V N 5.800 125.719 119.914 0.008 0.000 2.435 87 V HA 0.543 4.663 4.120 0.000 0.000 0.290 87 V C 0.221 176.332 176.094 0.028 0.000 1.030 87 V CA -0.972 61.343 62.300 0.025 0.000 0.881 87 V CB 1.174 33.008 31.823 0.018 0.000 0.983 87 V HN 0.814 nan 8.190 nan 0.000 0.445 88 I N 2.892 123.502 120.570 0.066 0.000 2.493 88 I HA 0.965 5.135 4.170 0.000 0.000 0.298 88 I C 0.143 176.274 176.117 0.024 0.000 0.998 88 I CA -0.090 61.243 61.300 0.055 0.000 1.137 88 I CB 2.003 40.056 38.000 0.088 0.000 1.310 88 I HN 0.687 nan 8.210 nan 0.000 0.445 89 S N 2.507 118.185 115.700 -0.037 0.000 2.929 89 S HA 0.556 5.027 4.470 0.000 0.000 0.311 89 S C 0.855 175.409 174.600 -0.075 0.000 1.213 89 S CA -0.173 57.959 58.200 -0.112 0.000 0.908 89 S CB 0.682 63.789 63.200 -0.156 0.000 1.287 89 S HN 0.855 nan 8.310 nan 0.000 0.594 90 G N 0.044 108.785 108.800 -0.098 0.000 2.471 90 G HA2 0.189 4.149 3.960 0.000 0.000 0.219 90 G HA3 0.189 4.149 3.960 0.000 0.000 0.219 90 G C 0.474 175.330 174.900 -0.073 0.000 1.125 90 G CA 0.381 45.437 45.100 -0.074 0.000 0.775 90 G HN 0.518 nan 8.290 nan 0.000 0.548 91 L N 0.395 121.561 121.223 -0.093 0.000 2.454 91 L HA 0.340 4.680 4.340 0.000 0.000 0.256 91 L C -1.920 174.902 176.870 -0.080 0.000 1.136 91 L CA -2.091 52.690 54.840 -0.098 0.000 0.804 91 L CB 0.629 42.603 42.059 -0.142 0.000 1.181 91 L HN -0.124 nan 8.230 nan 0.000 0.469 92 P HA 0.048 nan 4.420 nan 0.000 0.268 92 P C -0.753 176.516 177.300 -0.052 0.000 1.208 92 P CA -0.289 62.779 63.100 -0.053 0.000 0.777 92 P CB 0.449 32.121 31.700 -0.046 0.000 0.875 93 A N 2.409 125.214 122.820 -0.026 0.000 2.587 93 A HA 0.382 4.702 4.320 0.000 0.000 0.233 93 A C 0.496 178.077 177.584 -0.005 0.000 1.049 93 A CA 0.737 52.767 52.037 -0.012 0.000 0.754 93 A CB -0.654 18.345 19.000 -0.002 0.000 0.977 93 A HN 0.588 nan 8.150 nan 0.000 0.509 94 S N 0.436 116.144 115.700 0.013 0.000 2.588 94 S HA 0.787 5.258 4.470 0.000 0.000 0.275 94 S C -0.437 174.201 174.600 0.063 0.000 1.130 94 S CA -0.142 58.097 58.200 0.065 0.000 0.855 94 S CB 1.451 64.730 63.200 0.132 0.000 1.116 94 S HN 1.352 nan 8.310 nan 0.000 0.472 95 T N -0.571 114.026 114.554 0.072 0.000 2.837 95 T HA 0.684 5.034 4.350 0.000 0.000 0.285 95 T C -0.140 174.586 174.700 0.043 0.000 0.984 95 T CA -0.642 61.481 62.100 0.038 0.000 1.049 95 T CB 1.295 70.177 68.868 0.023 0.000 0.947 95 T HN 0.719 nan 8.240 nan 0.000 0.472 96 S N 1.825 117.539 115.700 0.023 0.000 2.478 96 S HA 0.545 5.015 4.470 0.000 0.000 0.312 96 S C -0.348 174.264 174.600 0.021 0.000 1.094 96 S CA -0.655 57.562 58.200 0.028 0.000 1.081 96 S CB 0.608 63.821 63.200 0.021 0.000 1.007 96 S HN 0.787 nan 8.310 nan 0.000 0.475 97 T N 4.975 119.555 114.554 0.043 0.000 2.767 97 T HA 0.467 4.817 4.350 0.000 0.000 0.288 97 T C -0.641 174.126 174.700 0.111 0.000 0.963 97 T CA -0.539 61.596 62.100 0.057 0.000 1.019 97 T CB 0.908 69.809 68.868 0.056 0.000 0.923 97 T HN 0.678 nan 8.240 nan 0.000 0.468 98 E N 1.685 121.962 120.200 0.128 0.000 2.293 98 E HA 0.533 4.883 4.350 0.000 0.000 0.270 98 E C -0.592 176.234 176.600 0.377 0.000 0.879 98 E CA -0.904 55.645 56.400 0.249 0.000 0.756 98 E CB 2.610 32.394 29.700 0.140 0.000 1.208 98 E HN 0.340 nan 8.360 nan 0.000 0.428 99 R N 2.406 123.163 120.500 0.428 0.000 2.599 99 R HA 0.367 4.707 4.340 0.000 0.000 0.295 99 R C -1.403 175.034 176.300 0.228 0.000 0.963 99 R CA -0.944 55.343 56.100 0.312 0.000 0.883 99 R CB 0.992 31.406 30.300 0.191 0.000 1.171 99 R HN 0.362 nan 8.270 nan 0.000 0.450 100 L N 4.335 125.431 121.223 -0.212 0.000 2.315 100 L HA 0.200 4.540 4.340 0.000 0.000 0.283 100 L C 0.458 177.278 176.870 -0.084 0.000 1.089 100 L CA 0.687 55.301 54.840 -0.376 0.000 0.833 100 L CB 1.040 42.456 42.059 -1.071 0.000 1.170 100 L HN 0.759 nan 8.230 nan 0.000 0.442 101 E N 4.689 124.938 120.200 0.081 0.000 2.251 101 E HA 0.111 4.462 4.350 0.000 0.000 0.194 101 E C -0.587 176.138 176.600 0.209 0.000 0.964 101 E CA 0.550 57.031 56.400 0.135 0.000 0.868 101 E CB 0.612 30.416 29.700 0.172 0.000 0.828 101 E HN 0.487 nan 8.360 nan 0.000 0.481 102 F N 0.292 120.267 119.950 0.041 0.000 2.622 102 F HA 0.360 4.887 4.527 0.000 0.000 0.318 102 F C -1.759 174.087 175.800 0.076 0.000 1.135 102 F CA -0.832 57.200 58.000 0.053 0.000 1.015 102 F CB 1.433 40.471 39.000 0.063 0.000 1.275 102 F HN -0.381 nan 8.300 nan 0.000 0.457 103 V N 5.113 124.663 119.914 -0.608 0.000 2.623 103 V HA 0.385 4.505 4.120 0.000 0.000 0.304 103 V C -1.517 174.169 176.094 -0.681 0.000 1.054 103 V CA -0.658 61.409 62.300 -0.388 0.000 0.882 103 V CB 1.857 33.610 31.823 -0.116 0.000 1.002 103 V HN 0.703 nan 8.190 nan 0.000 0.424 104 D N 3.177 123.321 120.400 -0.427 0.000 2.462 104 D HA 0.273 4.913 4.640 0.000 0.000 0.245 104 D C 0.356 176.544 176.300 -0.187 0.000 1.122 104 D CA -0.251 53.587 54.000 -0.270 0.000 0.864 104 D CB 1.793 42.565 40.800 -0.047 0.000 1.098 104 D HN 0.562 nan 8.370 nan 0.000 0.541 105 D N 2.143 122.473 120.400 -0.117 0.000 2.178 105 D HA -0.126 4.514 4.640 0.000 0.000 0.202 105 D C 0.670 176.758 176.300 -0.354 0.000 0.974 105 D CA 0.789 54.721 54.000 -0.114 0.000 0.841 105 D CB 0.638 41.467 40.800 0.049 0.000 0.953 105 D HN 0.483 nan 8.370 nan 0.000 0.478 106 D N -0.014 120.178 120.400 -0.346 0.000 2.149 106 D HA -0.081 4.559 4.640 0.000 0.000 0.201 106 D C 1.615 177.553 176.300 -0.603 0.000 0.972 106 D CA 0.940 54.654 54.000 -0.476 0.000 0.835 106 D CB -0.175 40.289 40.800 -0.560 0.000 0.966 106 D HN 0.398 nan 8.370 nan 0.000 0.476 107 H N -0.036 118.871 119.070 -0.273 0.000 2.551 107 H HA 0.288 4.844 4.556 0.000 0.000 0.271 107 H C 0.097 175.136 175.328 -0.482 0.000 0.984 107 H CA -0.041 55.837 56.048 -0.283 0.000 1.164 107 H CB 0.479 30.155 29.762 -0.143 0.000 1.437 107 H HN 0.036 nan 8.280 nan 0.000 0.550 108 R N 0.591 120.647 120.500 -0.739 0.000 3.146 108 R HA -0.114 4.226 4.340 0.000 0.000 0.250 108 R C -1.080 174.748 176.300 -0.787 0.000 0.912 108 R CA 0.129 55.364 56.100 -1.441 0.000 0.633 108 R CB -1.773 27.797 30.300 -1.216 0.000 1.180 108 R HN -0.027 nan 8.270 nan 0.000 0.464 109 V N 1.929 121.582 119.914 -0.435 0.000 2.604 109 V HA 0.671 4.791 4.120 0.000 0.000 0.305 109 V C -0.009 176.261 176.094 0.293 0.000 1.043 109 V CA -0.786 61.473 62.300 -0.069 0.000 0.888 109 V CB 2.189 33.782 31.823 -0.383 0.000 0.995 109 V HN 0.331 nan 8.190 nan 0.000 0.429 110 L N 4.334 125.795 121.223 0.398 0.000 2.455 110 L HA 0.874 5.215 4.340 0.000 0.000 0.264 110 L C -0.454 176.649 176.870 0.389 0.000 0.968 110 L CA 0.002 55.088 54.840 0.410 0.000 0.827 110 L CB 2.399 44.693 42.059 0.392 0.000 1.317 110 L HN 0.809 nan 8.230 nan 0.000 0.407 111 S N 3.121 119.053 115.700 0.387 0.000 2.536 111 S HA 0.837 5.307 4.470 0.000 0.000 0.287 111 S C -0.870 173.950 174.600 0.367 0.000 1.101 111 S CA -0.607 57.786 58.200 0.322 0.000 0.950 111 S CB 1.756 65.094 63.200 0.231 0.000 1.056 111 S HN 0.679 nan 8.310 nan 0.000 0.481 112 F N 0.115 120.214 119.950 0.249 0.000 2.643 112 F HA 0.898 5.426 4.527 0.000 0.000 0.314 112 F C -0.847 175.102 175.800 0.248 0.000 1.096 112 F CA -1.199 56.951 58.000 0.250 0.000 0.953 112 F CB 1.469 40.686 39.000 0.363 0.000 1.345 112 F HN 0.942 nan 8.300 nan 0.000 0.468 113 R N 1.148 121.887 120.500 0.399 0.000 2.771 113 R HA 0.796 5.136 4.340 0.000 0.000 0.274 113 R C -2.079 174.476 176.300 0.426 0.000 0.987 113 R CA -1.140 55.119 56.100 0.265 0.000 0.908 113 R CB 1.767 32.163 30.300 0.161 0.000 1.213 113 R HN 0.586 nan 8.270 nan 0.000 0.468 114 V N 2.536 122.666 119.914 0.361 0.000 2.614 114 V HA 0.044 4.165 4.120 0.000 0.000 0.291 114 V C 1.377 177.589 176.094 0.198 0.000 1.049 114 V CA -0.002 62.475 62.300 0.295 0.000 1.038 114 V CB 1.356 33.336 31.823 0.261 0.000 0.980 114 V HN 0.790 nan 8.190 nan 0.000 0.481 115 V N 1.968 121.979 119.914 0.162 0.000 2.922 115 V HA 0.677 4.797 4.120 0.000 0.000 0.242 115 V C 0.726 176.866 176.094 0.077 0.000 1.094 115 V CA 1.095 63.464 62.300 0.115 0.000 1.106 115 V CB 0.157 32.046 31.823 0.110 0.000 0.799 115 V HN 0.930 nan 8.190 nan 0.000 0.474 116 G N -2.575 106.264 108.800 0.066 0.000 2.682 116 G HA2 0.593 4.553 3.960 0.000 0.000 0.290 116 G HA3 0.593 4.553 3.960 0.000 0.000 0.290 116 G C 0.408 175.313 174.900 0.008 0.000 1.425 116 G CA -0.151 44.965 45.100 0.026 0.000 0.807 116 G HN 1.242 nan 8.290 nan 0.000 0.482 117 G N -0.436 108.333 108.800 -0.051 0.000 2.729 117 G HA2 -0.236 3.725 3.960 0.000 0.000 0.216 117 G HA3 -0.236 3.725 3.960 0.000 0.000 0.216 117 G C 0.383 175.193 174.900 -0.150 0.000 1.252 117 G CA 0.632 45.677 45.100 -0.092 0.000 0.751 117 G HN 0.923 nan 8.290 nan 0.000 0.527 118 E N 1.752 121.941 120.200 -0.017 0.000 2.491 118 E HA 0.400 4.750 4.350 0.000 0.000 0.250 118 E C 1.206 177.816 176.600 0.017 0.000 1.061 118 E CA 0.276 56.713 56.400 0.062 0.000 0.942 118 E CB 0.373 30.121 29.700 0.079 0.000 0.957 118 E HN 0.674 nan 8.360 nan 0.000 0.480 119 H N 2.390 121.469 119.070 0.014 0.000 2.276 119 H HA 0.083 4.639 4.556 0.001 0.000 0.307 119 H C 1.673 177.007 175.328 0.011 0.000 1.061 119 H CA 0.982 57.035 56.048 0.009 0.000 1.336 119 H CB 0.176 29.936 29.762 -0.004 0.000 1.396 119 H HN 0.243 nan 8.280 nan 0.000 0.503 120 R N 0.558 121.151 120.500 0.156 0.000 2.065 120 R HA 0.074 4.414 4.340 0.000 0.000 0.224 120 R C 0.447 176.792 176.300 0.075 0.000 1.161 120 R CA 0.498 56.645 56.100 0.078 0.000 0.923 120 R CB -0.707 29.610 30.300 0.028 0.000 0.822 120 R HN 0.203 nan 8.270 nan 0.000 0.437 121 L N 3.092 124.367 121.223 0.087 0.000 2.401 121 L HA 0.145 4.486 4.340 0.000 0.000 0.283 121 L C 0.199 177.140 176.870 0.118 0.000 1.151 121 L CA 0.111 55.015 54.840 0.107 0.000 0.942 121 L CB 0.410 42.545 42.059 0.126 0.000 1.283 121 L HN -0.026 nan 8.230 nan 0.000 0.442 122 K N 2.217 122.678 120.400 0.101 0.000 2.087 122 K HA 0.295 4.615 4.320 0.000 0.000 0.255 122 K C 0.346 177.011 176.600 0.108 0.000 0.988 122 K CA -0.759 55.583 56.287 0.093 0.000 0.915 122 K CB 0.828 33.366 32.500 0.062 0.000 1.043 122 K HN 0.389 nan 8.250 nan 0.000 0.457 123 N N 0.559 119.323 118.700 0.106 0.000 2.735 123 N HA -0.265 4.475 4.740 0.000 0.000 0.248 123 N C -1.195 174.377 175.510 0.103 0.000 1.083 123 N CA 0.545 53.653 53.050 0.096 0.000 0.703 123 N CB -1.660 36.862 38.487 0.060 0.000 1.005 123 N HN 0.464 nan 8.380 nan 0.000 0.550 124 Y N 1.366 121.687 120.300 0.035 0.000 2.442 124 Y HA 0.228 4.779 4.550 0.000 0.000 0.330 124 Y C 0.362 176.251 175.900 -0.018 0.000 1.129 124 Y CA 0.303 58.408 58.100 0.008 0.000 1.365 124 Y CB 0.535 39.005 38.460 0.017 0.000 1.233 124 Y HN 0.009 nan 8.280 nan 0.000 0.529 125 K N 4.291 124.336 120.400 -0.591 0.000 2.464 125 K HA 0.596 4.916 4.320 0.000 0.000 0.253 125 K C -1.318 174.915 176.600 -0.611 0.000 0.933 125 K CA -0.995 55.041 56.287 -0.418 0.000 0.801 125 K CB 2.031 34.471 32.500 -0.099 0.000 1.271 125 K HN 0.623 nan 8.250 nan 0.000 0.430 126 S N -0.144 115.270 115.700 -0.476 0.000 2.588 126 S HA 0.722 5.192 4.470 0.000 0.000 0.275 126 S C -1.015 173.616 174.600 0.051 0.000 1.130 126 S CA -0.745 57.341 58.200 -0.189 0.000 0.855 126 S CB 1.730 64.838 63.200 -0.152 0.000 1.116 126 S HN 0.225 nan 8.310 nan 0.000 0.472 127 V N 1.696 121.769 119.914 0.265 0.000 2.638 127 V HA 0.690 4.810 4.120 0.000 0.000 0.306 127 V C -0.556 175.777 176.094 0.397 0.000 1.052 127 V CA -0.426 62.028 62.300 0.257 0.000 0.885 127 V CB 1.915 33.797 31.823 0.099 0.000 0.999 127 V HN 1.079 nan 8.190 nan 0.000 0.424 128 T N 3.007 117.783 114.554 0.370 0.000 2.841 128 T HA 0.687 5.037 4.350 0.000 0.000 0.283 128 T C -0.314 174.585 174.700 0.331 0.000 1.000 128 T CA -0.621 61.722 62.100 0.405 0.000 0.977 128 T CB 1.709 70.804 68.868 0.379 0.000 0.979 128 T HN 0.869 nan 8.240 nan 0.000 0.446 129 S N 1.097 116.995 115.700 0.330 0.000 2.548 129 S HA 0.822 5.292 4.470 0.000 0.000 0.286 129 S C -0.961 173.734 174.600 0.158 0.000 1.098 129 S CA -0.781 57.530 58.200 0.185 0.000 0.930 129 S CB 1.519 64.838 63.200 0.200 0.000 1.070 129 S HN 0.462 nan 8.310 nan 0.000 0.480 130 V N 2.448 122.397 119.914 0.058 0.000 2.487 130 V HA 0.570 4.690 4.120 0.000 0.000 0.298 130 V C -1.114 174.964 176.094 -0.027 0.000 1.028 130 V CA -0.742 61.592 62.300 0.057 0.000 0.860 130 V CB 1.363 33.246 31.823 0.099 0.000 0.991 130 V HN 1.003 nan 8.190 nan 0.000 0.427 131 N N 2.749 121.458 118.700 0.016 0.000 2.430 131 N HA 0.450 5.191 4.740 0.000 0.000 0.290 131 N C -1.056 174.357 175.510 -0.161 0.000 1.063 131 N CA -0.708 52.290 53.050 -0.086 0.000 0.883 131 N CB 2.393 40.912 38.487 0.054 0.000 1.465 131 N HN 0.759 nan 8.380 nan 0.000 0.493 132 E N 1.884 121.858 120.200 -0.375 0.000 2.242 132 E HA 0.525 4.875 4.350 0.000 0.000 0.275 132 E C -1.158 174.978 176.600 -0.774 0.000 1.002 132 E CA -0.388 55.790 56.400 -0.369 0.000 0.841 132 E CB 0.916 30.478 29.700 -0.230 0.000 1.109 132 E HN 0.354 nan 8.360 nan 0.000 0.394 133 F N 1.862 121.535 119.950 -0.462 0.000 2.675 133 F HA 0.499 5.026 4.527 0.000 0.000 0.324 133 F C -0.796 174.744 175.800 -0.434 0.000 1.106 133 F CA -1.034 56.647 58.000 -0.532 0.000 0.970 133 F CB 1.195 39.656 39.000 -0.898 0.000 1.385 133 F HN 0.309 nan 8.300 nan 0.000 0.489 134 L N 1.338 122.554 121.223 -0.012 0.000 2.370 134 L HA 0.598 4.938 4.340 0.000 0.000 0.266 134 L C -1.321 175.663 176.870 0.191 0.000 1.002 134 L CA -0.507 54.376 54.840 0.072 0.000 0.818 134 L CB 1.807 43.894 42.059 0.046 0.000 1.325 134 L HN 0.466 nan 8.230 nan 0.000 0.418 135 N N 2.443 121.276 118.700 0.222 0.000 2.426 135 N HA 0.294 5.034 4.740 0.000 0.000 0.257 135 N C 0.294 175.874 175.510 0.118 0.000 1.002 135 N CA -0.434 52.736 53.050 0.199 0.000 0.942 135 N CB 1.339 39.940 38.487 0.190 0.000 1.112 135 N HN 0.517 nan 8.380 nan 0.000 0.499 136 Q N 1.125 120.983 119.800 0.097 0.000 2.230 136 Q HA -0.067 4.274 4.340 0.000 0.000 0.202 136 Q C 0.249 176.280 176.000 0.052 0.000 0.963 136 Q CA 1.235 57.077 55.803 0.065 0.000 0.866 136 Q CB 0.124 28.896 28.738 0.057 0.000 0.931 136 Q HN 0.595 nan 8.270 nan 0.000 0.452 137 D N 0.359 120.791 120.400 0.053 0.000 2.085 137 D HA -0.110 4.530 4.640 0.000 0.000 0.199 137 D C 1.968 178.288 176.300 0.035 0.000 0.981 137 D CA 1.944 55.966 54.000 0.037 0.000 0.834 137 D CB -0.175 40.643 40.800 0.031 0.000 0.992 137 D HN 0.252 nan 8.370 nan 0.000 0.457 138 S N -1.410 114.316 115.700 0.043 0.000 2.486 138 S HA 0.276 4.746 4.470 0.000 0.000 0.220 138 S C 1.941 176.568 174.600 0.044 0.000 1.011 138 S CA 0.508 58.730 58.200 0.036 0.000 0.921 138 S CB 0.334 63.552 63.200 0.030 0.000 0.785 138 S HN 0.405 nan 8.310 nan 0.000 0.517 139 G N 0.665 109.500 108.800 0.058 0.000 2.179 139 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 139 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 139 G C 0.019 174.960 174.900 0.068 0.000 0.977 139 G CA 0.412 45.546 45.100 0.056 0.000 0.641 139 G HN 0.548 nan 8.290 nan 0.000 0.533 140 K N 0.410 120.864 120.400 0.090 0.000 2.185 140 K HA 0.612 4.932 4.320 0.000 0.000 0.271 140 K C 0.860 177.559 176.600 0.164 0.000 1.013 140 K CA 0.073 56.428 56.287 0.113 0.000 0.943 140 K CB 1.690 34.257 32.500 0.111 0.000 0.998 140 K HN 0.804 nan 8.250 nan 0.000 0.468 141 V N 0.868 120.872 119.914 0.149 0.000 2.863 141 V HA 0.720 4.840 4.120 0.000 0.000 0.307 141 V C -0.803 175.456 176.094 0.274 0.000 1.061 141 V CA -0.368 62.019 62.300 0.145 0.000 1.024 141 V CB 0.713 32.572 31.823 0.059 0.000 1.049 141 V HN 0.767 nan 8.190 nan 0.000 0.471 142 Y N -0.042 120.351 120.300 0.156 0.000 2.655 142 Y HA 0.879 5.429 4.550 0.000 0.000 0.336 142 Y C -0.530 175.465 175.900 0.159 0.000 1.154 142 Y CA -0.948 57.237 58.100 0.142 0.000 1.055 142 Y CB 1.395 39.932 38.460 0.129 0.000 1.295 142 Y HN 0.644 nan 8.280 nan 0.000 0.465 143 T N 1.779 116.506 114.554 0.287 0.000 2.876 143 T HA 0.618 4.968 4.350 0.000 0.000 0.289 143 T C -1.468 173.407 174.700 0.292 0.000 1.014 143 T CA -0.678 61.546 62.100 0.207 0.000 0.986 143 T CB 1.693 70.635 68.868 0.123 0.000 1.021 143 T HN 0.591 nan 8.240 nan 0.000 0.458 144 V N 3.525 123.625 119.914 0.310 0.000 2.378 144 V HA 0.452 4.573 4.120 0.000 0.000 0.288 144 V C -0.238 175.966 176.094 0.183 0.000 1.016 144 V CA -0.736 61.712 62.300 0.245 0.000 0.840 144 V CB 1.647 33.634 31.823 0.273 0.000 0.994 144 V HN 0.699 nan 8.190 nan 0.000 0.431 145 V N 6.711 126.703 119.914 0.131 0.000 2.394 145 V HA 0.480 4.601 4.120 0.000 0.000 0.282 145 V C -0.084 176.070 176.094 0.100 0.000 1.031 145 V CA -0.456 61.918 62.300 0.124 0.000 0.881 145 V CB 1.595 33.484 31.823 0.110 0.000 0.982 145 V HN 0.619 nan 8.190 nan 0.000 0.451 146 L N 4.491 125.771 121.223 0.095 0.000 2.317 146 L HA 0.674 5.014 4.340 0.000 0.000 0.281 146 L C -0.189 176.696 176.870 0.026 0.000 1.024 146 L CA -0.320 54.501 54.840 -0.031 0.000 0.810 146 L CB 1.846 43.774 42.059 -0.218 0.000 1.240 146 L HN 0.688 nan 8.230 nan 0.000 0.427 147 E N 2.220 122.440 120.200 0.032 0.000 2.241 147 E HA 0.415 4.765 4.350 0.000 0.000 0.263 147 E C -1.217 175.486 176.600 0.171 0.000 0.882 147 E CA -0.455 56.058 56.400 0.189 0.000 0.769 147 E CB 1.732 31.585 29.700 0.255 0.000 1.185 147 E HN 0.621 nan 8.360 nan 0.000 0.415 148 S N 3.089 118.966 115.700 0.295 0.000 2.578 148 S HA 0.727 5.198 4.470 0.000 0.000 0.301 148 S C -0.789 173.951 174.600 0.232 0.000 1.091 148 S CA -0.678 57.685 58.200 0.271 0.000 1.032 148 S CB 0.866 64.376 63.200 0.516 0.000 1.064 148 S HN 0.541 nan 8.310 nan 0.000 0.508 149 Y N -1.474 118.716 120.300 -0.183 0.000 2.644 149 Y HA 0.856 5.406 4.550 0.000 0.000 0.338 149 Y C -0.588 174.701 175.900 -1.019 0.000 1.119 149 Y CA -0.996 56.741 58.100 -0.605 0.000 1.060 149 Y CB 1.318 39.495 38.460 -0.473 0.000 1.294 149 Y HN 0.747 nan 8.280 nan 0.000 0.472 150 T N 1.381 115.429 114.554 -0.843 0.000 2.893 150 T HA 0.728 5.078 4.350 0.000 0.000 0.293 150 T C -2.130 172.433 174.700 -0.228 0.000 1.027 150 T CA -0.515 61.235 62.100 -0.584 0.000 0.988 150 T CB 1.341 69.767 68.868 -0.737 0.000 1.043 150 T HN 1.110 nan 8.240 nan 0.000 0.461 151 V N 3.346 123.254 119.914 -0.010 0.000 3.120 151 V HA 0.473 4.593 4.120 0.000 0.000 0.303 151 V C -1.496 174.642 176.094 0.074 0.000 1.238 151 V CA -0.897 61.450 62.300 0.078 0.000 1.008 151 V CB 2.462 34.415 31.823 0.218 0.000 1.064 151 V HN 1.001 nan 8.190 nan 0.000 0.434 152 D N 4.055 124.500 120.400 0.076 0.000 2.389 152 D HA 0.353 4.993 4.640 0.000 0.000 0.247 152 D C 0.169 176.511 176.300 0.070 0.000 1.128 152 D CA 0.454 54.490 54.000 0.060 0.000 0.884 152 D CB 1.099 41.931 40.800 0.054 0.000 1.194 152 D HN 0.471 nan 8.370 nan 0.000 0.441 153 I N 4.707 125.312 120.570 0.057 0.000 2.517 153 I HA 0.075 4.245 4.170 0.000 0.000 0.285 153 I C -1.682 174.460 176.117 0.043 0.000 1.106 153 I CA -1.330 60.003 61.300 0.055 0.000 1.402 153 I CB 0.314 38.341 38.000 0.045 0.000 1.399 153 I HN 0.096 nan 8.210 nan 0.000 0.535 154 P HA 0.121 nan 4.420 nan 0.000 0.276 154 P C -0.510 176.800 177.300 0.017 0.000 1.244 154 P CA -0.564 62.553 63.100 0.028 0.000 0.801 154 P CB 0.636 32.350 31.700 0.023 0.000 1.006 155 E N 0.664 120.872 120.200 0.014 0.000 2.585 155 E HA 0.112 4.462 4.350 0.000 0.000 0.252 155 E C 1.393 177.993 176.600 0.001 0.000 0.981 155 E CA 1.608 58.013 56.400 0.008 0.000 0.943 155 E CB -0.304 29.401 29.700 0.008 0.000 0.923 155 E HN 0.832 nan 8.360 nan 0.000 0.486 156 G N 3.754 112.554 108.800 0.000 0.000 2.213 156 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 156 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 156 G C 0.383 175.278 174.900 -0.008 0.000 0.991 156 G CA 0.088 45.184 45.100 -0.006 0.000 0.629 156 G HN 0.502 nan 8.290 nan 0.000 0.517 157 N N 0.825 119.523 118.700 -0.003 0.000 2.508 157 N HA 0.620 5.360 4.740 0.000 0.000 0.285 157 N C 0.232 175.749 175.510 0.011 0.000 1.144 157 N CA 0.315 53.365 53.050 -0.001 0.000 0.978 157 N CB 1.001 39.490 38.487 0.004 0.000 1.180 157 N HN 0.163 nan 8.380 nan 0.000 0.484 158 T N -0.013 114.549 114.554 0.014 0.000 2.922 158 T HA 0.089 4.439 4.350 0.000 0.000 0.285 158 T C 1.361 176.082 174.700 0.035 0.000 1.005 158 T CA -0.515 61.597 62.100 0.021 0.000 1.061 158 T CB 1.305 70.185 68.868 0.019 0.000 1.007 158 T HN 0.570 nan 8.240 nan 0.000 0.502 159 E N 1.226 121.447 120.200 0.036 0.000 2.085 159 E HA -0.220 4.130 4.350 0.000 0.000 0.194 159 E C 1.929 178.563 176.600 0.058 0.000 0.994 159 E CA 1.532 57.960 56.400 0.046 0.000 0.801 159 E CB 0.059 29.779 29.700 0.034 0.000 0.743 159 E HN 0.792 nan 8.360 nan 0.000 0.453 160 E N -0.038 120.190 120.200 0.047 0.000 2.077 160 E HA -0.231 4.120 4.350 0.000 0.000 0.193 160 E C 1.449 178.090 176.600 0.069 0.000 0.989 160 E CA 1.634 58.065 56.400 0.052 0.000 0.800 160 E CB 0.009 29.732 29.700 0.038 0.000 0.746 160 E HN 0.273 nan 8.360 nan 0.000 0.452 161 D N -0.381 120.056 120.400 0.062 0.000 2.149 161 D HA -0.080 4.561 4.640 0.000 0.000 0.201 161 D C 1.904 178.274 176.300 0.117 0.000 0.972 161 D CA 1.354 55.397 54.000 0.072 0.000 0.835 161 D CB -0.408 40.413 40.800 0.036 0.000 0.966 161 D HN 0.164 nan 8.370 nan 0.000 0.476 162 T N 0.593 115.214 114.554 0.113 0.000 2.708 162 T HA -0.162 4.189 4.350 0.000 0.000 0.266 162 T C 1.849 176.676 174.700 0.213 0.000 1.037 162 T CA 1.224 63.423 62.100 0.165 0.000 1.146 162 T CB -0.041 68.906 68.868 0.131 0.000 0.865 162 T HN 0.135 nan 8.240 nan 0.000 0.435 163 K N 0.565 121.073 120.400 0.180 0.000 2.057 163 K HA -0.012 4.308 4.320 0.000 0.000 0.207 163 K C 2.420 179.131 176.600 0.185 0.000 1.049 163 K CA 1.144 57.557 56.287 0.210 0.000 0.931 163 K CB -0.233 32.353 32.500 0.143 0.000 0.714 163 K HN 0.287 nan 8.250 nan 0.000 0.440 164 M N 0.014 119.705 119.600 0.152 0.000 2.117 164 M HA -0.170 4.310 4.480 0.000 0.000 0.262 164 M C 1.910 178.302 176.300 0.153 0.000 1.065 164 M CA 1.560 56.940 55.300 0.133 0.000 1.114 164 M CB -0.204 32.465 32.600 0.115 0.000 1.361 164 M HN 0.211 nan 8.290 nan 0.000 0.408 165 F N 0.425 120.396 119.950 0.035 0.000 2.075 165 F HA -0.184 4.343 4.527 0.000 0.000 0.297 165 F C 1.841 177.642 175.800 0.002 0.000 1.113 165 F CA 1.899 59.905 58.000 0.009 0.000 1.218 165 F CB -0.817 38.175 39.000 -0.014 0.000 0.984 165 F HN -0.054 nan 8.300 nan 0.000 0.472 166 V N 0.598 120.391 119.914 -0.201 0.000 2.358 166 V HA -0.280 3.840 4.120 0.000 0.000 0.246 166 V C 2.122 178.072 176.094 -0.239 0.000 1.047 166 V CA 2.111 64.172 62.300 -0.397 0.000 1.035 166 V CB -0.876 30.692 31.823 -0.425 0.000 0.658 166 V HN 0.240 nan 8.190 nan 0.000 0.452 167 D N 0.263 120.679 120.400 0.027 0.000 2.116 167 D HA -0.162 4.478 4.640 0.000 0.000 0.193 167 D C 2.304 178.619 176.300 0.026 0.000 0.998 167 D CA 2.008 56.078 54.000 0.116 0.000 0.836 167 D CB -0.529 40.355 40.800 0.140 0.000 0.951 167 D HN 0.407 nan 8.370 nan 0.000 0.449 168 T N 0.235 114.772 114.554 -0.029 0.000 2.652 168 T HA -0.121 4.229 4.350 0.000 0.000 0.267 168 T C 2.238 176.908 174.700 -0.050 0.000 1.039 168 T CA 1.249 63.333 62.100 -0.026 0.000 1.153 168 T CB -0.510 68.353 68.868 -0.009 0.000 0.863 168 T HN -0.023 nan 8.240 nan 0.000 0.428 169 V N 1.235 121.041 119.914 -0.179 0.000 2.295 169 V HA -0.148 3.973 4.120 0.000 0.000 0.246 169 V C 2.696 178.784 176.094 -0.011 0.000 1.049 169 V CA 1.334 63.568 62.300 -0.109 0.000 1.024 169 V CB -0.793 30.854 31.823 -0.293 0.000 0.648 169 V HN 0.310 nan 8.190 nan 0.000 0.447 170 V N 0.112 120.007 119.914 -0.032 0.000 2.343 170 V HA -0.262 3.859 4.120 0.000 0.000 0.247 170 V C 2.491 178.655 176.094 0.116 0.000 1.051 170 V CA 2.287 64.630 62.300 0.072 0.000 1.036 170 V CB -0.692 31.204 31.823 0.122 0.000 0.654 170 V HN 0.528 nan 8.190 nan 0.000 0.451 171 K N 0.508 120.964 120.400 0.093 0.000 2.057 171 K HA -0.090 4.231 4.320 0.000 0.000 0.206 171 K C 1.889 178.553 176.600 0.105 0.000 1.050 171 K CA 1.583 57.927 56.287 0.096 0.000 0.935 171 K CB -0.583 31.961 32.500 0.074 0.000 0.715 171 K HN 0.408 nan 8.250 nan 0.000 0.439 172 L N 0.697 121.984 121.223 0.107 0.000 2.083 172 L HA -0.182 4.159 4.340 0.000 0.000 0.209 172 L C 1.888 178.896 176.870 0.229 0.000 1.083 172 L CA 1.164 56.095 54.840 0.152 0.000 0.752 172 L CB -0.536 41.592 42.059 0.117 0.000 0.899 172 L HN 0.246 nan 8.230 nan 0.000 0.433 173 N N 0.017 118.832 118.700 0.191 0.000 2.188 173 N HA -0.107 4.634 4.740 0.000 0.000 0.184 173 N C 1.916 177.551 175.510 0.208 0.000 1.018 173 N CA 1.130 54.260 53.050 0.133 0.000 0.858 173 N CB -0.238 38.302 38.487 0.088 0.000 0.989 173 N HN 0.295 nan 8.380 nan 0.000 0.426 174 L N 0.905 122.244 121.223 0.192 0.000 2.141 174 L HA -0.121 4.220 4.340 0.000 0.000 0.209 174 L C 2.226 179.164 176.870 0.114 0.000 1.094 174 L CA 0.964 55.901 54.840 0.161 0.000 0.763 174 L CB -0.373 41.767 42.059 0.134 0.000 0.908 174 L HN 0.187 nan 8.230 nan 0.000 0.437 175 Q N 0.065 119.933 119.800 0.114 0.000 2.119 175 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 175 Q C 2.229 178.284 176.000 0.093 0.000 0.972 175 Q CA 1.375 57.235 55.803 0.095 0.000 0.847 175 Q CB -0.025 28.771 28.738 0.097 0.000 0.903 175 Q HN 0.365 nan 8.270 nan 0.000 0.433 176 K N 0.659 121.120 120.400 0.103 0.000 2.097 176 K HA -0.164 4.157 4.320 0.000 0.000 0.205 176 K C 2.054 178.690 176.600 0.059 0.000 1.050 176 K CA 0.649 56.962 56.287 0.043 0.000 0.938 176 K CB -0.046 32.361 32.500 -0.154 0.000 0.718 176 K HN 0.094 nan 8.250 nan 0.000 0.442 177 L N 0.960 122.245 121.223 0.104 0.000 2.012 177 L HA -0.072 4.268 4.340 0.000 0.000 0.210 177 L C 2.112 178.987 176.870 0.009 0.000 1.073 177 L CA 2.393 57.250 54.840 0.028 0.000 0.748 177 L CB -1.106 40.900 42.059 -0.089 0.000 0.891 177 L HN 0.267 nan 8.230 nan 0.000 0.431 178 G N -0.766 108.052 108.800 0.030 0.000 2.491 178 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 178 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 178 G C 1.539 176.463 174.900 0.041 0.000 1.180 178 G CA 1.445 46.565 45.100 0.034 0.000 0.774 178 G HN 0.360 nan 8.290 nan 0.000 0.562 179 V N 1.686 121.626 119.914 0.045 0.000 2.287 179 V HA -0.195 3.925 4.120 0.000 0.000 0.248 179 V C 3.365 179.478 176.094 0.032 0.000 1.053 179 V CA 2.269 64.593 62.300 0.041 0.000 1.027 179 V CB -1.092 30.755 31.823 0.041 0.000 0.646 179 V HN 0.519 nan 8.190 nan 0.000 0.447 180 A N -0.098 122.738 122.820 0.026 0.000 1.908 180 A HA -0.126 4.194 4.320 0.000 0.000 0.218 180 A C 2.373 179.969 177.584 0.020 0.000 1.181 180 A CA 2.211 54.259 52.037 0.019 0.000 0.627 180 A CB -0.773 18.239 19.000 0.019 0.000 0.818 180 A HN 0.611 nan 8.150 nan 0.000 0.445 181 A N -0.675 122.157 122.820 0.020 0.000 2.014 181 A HA 0.012 4.332 4.320 0.000 0.000 0.218 181 A C 2.228 179.838 177.584 0.043 0.000 1.163 181 A CA 2.115 54.168 52.037 0.027 0.000 0.652 181 A CB -0.888 18.127 19.000 0.025 0.000 0.808 181 A HN 0.749 nan 8.150 nan 0.000 0.449 182 T N -3.790 110.793 114.554 0.049 0.000 3.060 182 T HA 0.160 4.510 4.350 0.000 0.000 0.249 182 T C 1.070 175.798 174.700 0.046 0.000 1.079 182 T CA 1.157 63.293 62.100 0.060 0.000 1.013 182 T CB 0.011 68.927 68.868 0.079 0.000 0.975 182 T HN 0.802 nan 8.240 nan 0.000 0.518 183 S N -0.824 114.897 115.700 0.036 0.000 2.760 183 S HA 0.654 5.125 4.470 0.000 0.000 0.263 183 S C 0.219 174.832 174.600 0.020 0.000 1.007 183 S CA -0.161 58.056 58.200 0.028 0.000 1.358 183 S CB -0.030 63.186 63.200 0.027 0.000 1.228 183 S HN 0.706 nan 8.310 nan 0.000 0.684 184 A N 2.497 125.328 122.820 0.019 0.000 2.330 184 A HA 0.908 5.229 4.320 0.000 0.000 0.329 184 A C -2.805 174.788 177.584 0.015 0.000 1.135 184 A CA -1.820 50.225 52.037 0.012 0.000 0.817 184 A CB 0.156 19.160 19.000 0.006 0.000 1.269 184 A HN 0.293 nan 8.150 nan 0.000 0.469 185 P HA 0.258 nan 4.420 nan 0.000 0.271 185 P C -0.203 177.115 177.300 0.029 0.000 1.218 185 P CA 0.084 63.195 63.100 0.019 0.000 0.780 185 P CB 0.359 32.067 31.700 0.013 0.000 0.901 186 M N 1.237 120.862 119.600 0.041 0.000 2.157 186 M HA 0.107 4.587 4.480 0.000 0.000 0.304 186 M C 1.516 177.885 176.300 0.115 0.000 1.171 186 M CA 0.305 55.642 55.300 0.060 0.000 1.157 186 M CB 0.269 32.896 32.600 0.046 0.000 1.403 186 M HN 0.573 nan 8.290 nan 0.000 0.473 187 H N -0.245 118.817 119.070 -0.014 0.000 4.970 187 H HA -0.001 4.555 4.556 0.000 0.000 0.107 187 H C 0.817 176.134 175.328 -0.018 0.000 1.317 187 H CA 0.476 56.514 56.048 -0.017 0.000 0.821 187 H CB 0.116 29.865 29.762 -0.022 0.000 1.632 187 H HN 0.823 nan 8.280 nan 0.000 0.236 188 D N 1.171 121.383 120.400 -0.314 0.000 2.569 188 D HA -0.243 4.397 4.640 0.000 0.000 0.191 188 D C 0.319 176.465 176.300 -0.257 0.000 1.042 188 D CA 1.653 55.383 54.000 -0.450 0.000 0.873 188 D CB -1.214 39.435 40.800 -0.252 0.000 0.946 188 D HN 0.347 nan 8.370 nan 0.000 0.467 189 D N 0.000 120.322 120.400 -0.131 0.000 6.856 189 D HA 0.000 4.640 4.640 0.000 0.000 0.175 189 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 189 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683