REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kaz_1_B DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP ASTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.618 174.600 0.031 0.000 1.055 13 S CA 0.000 58.222 58.200 0.037 0.000 1.107 13 S CB 0.000 63.209 63.200 0.015 0.000 0.593 14 E N 1.003 121.159 120.200 -0.073 0.000 2.023 14 E HA -0.205 4.148 4.350 0.005 0.000 0.196 14 E C 1.516 178.061 176.600 -0.092 0.000 1.003 14 E CA 1.842 58.084 56.400 -0.263 0.000 0.809 14 E CB -0.231 29.227 29.700 -0.402 0.000 0.755 14 E HN 0.698 nan 8.360 nan 0.000 0.449 15 Q N 0.031 119.798 119.800 -0.056 0.000 2.170 15 Q HA -0.142 4.201 4.340 0.005 0.000 0.203 15 Q C 2.096 178.110 176.000 0.024 0.000 0.976 15 Q CA 1.285 57.080 55.803 -0.013 0.000 0.858 15 Q CB 0.072 28.799 28.738 -0.018 0.000 0.907 15 Q HN 0.171 nan 8.270 nan 0.000 0.433 16 K N -0.432 119.987 120.400 0.032 0.000 2.057 16 K HA -0.062 4.261 4.320 0.005 0.000 0.206 16 K C 2.101 178.744 176.600 0.072 0.000 1.050 16 K CA 1.467 57.780 56.287 0.044 0.000 0.935 16 K CB -0.007 32.516 32.500 0.039 0.000 0.715 16 K HN 0.109 nan 8.250 nan 0.000 0.439 17 T N 1.845 116.474 114.554 0.125 0.000 2.821 17 T HA -0.036 4.317 4.350 0.005 0.000 0.267 17 T C 1.788 176.585 174.700 0.161 0.000 1.046 17 T CA 0.919 63.120 62.100 0.168 0.000 1.139 17 T CB -0.036 69.028 68.868 0.326 0.000 0.871 17 T HN 0.099 nan 8.240 nan 0.000 0.454 18 L N 0.469 121.797 121.223 0.175 0.000 2.240 18 L HA 0.051 4.394 4.340 0.005 0.000 0.211 18 L C 2.569 179.493 176.870 0.091 0.000 1.106 18 L CA 0.808 55.739 54.840 0.151 0.000 0.793 18 L CB -0.484 41.658 42.059 0.138 0.000 0.927 18 L HN 0.294 nan 8.230 nan 0.000 0.446 19 E N 0.718 120.954 120.200 0.061 0.000 2.065 19 E HA -0.235 4.118 4.350 0.005 0.000 0.201 19 E C -0.680 175.937 176.600 0.028 0.000 1.016 19 E CA 1.701 58.121 56.400 0.034 0.000 0.818 19 E CB -1.001 28.710 29.700 0.019 0.000 0.749 19 E HN 0.455 nan 8.360 nan 0.000 0.453 20 P HA -0.072 nan 4.420 nan 0.000 0.221 20 P C 1.538 178.843 177.300 0.008 0.000 1.150 20 P CA 0.905 64.001 63.100 -0.006 0.000 0.800 20 P CB 0.065 31.757 31.700 -0.014 0.000 0.787 21 V N 0.406 120.372 119.914 0.087 0.000 2.307 21 V HA -0.211 3.912 4.120 0.005 0.000 0.245 21 V C 2.651 178.902 176.094 0.262 0.000 1.045 21 V CA 1.515 63.940 62.300 0.209 0.000 1.024 21 V CB -1.054 30.905 31.823 0.227 0.000 0.651 21 V HN -0.016 nan 8.190 nan 0.000 0.449 22 I N -0.204 120.482 120.570 0.194 0.000 2.163 22 I HA -0.245 3.928 4.170 0.005 0.000 0.243 22 I C 2.577 178.744 176.117 0.083 0.000 1.085 22 I CA 1.584 62.995 61.300 0.186 0.000 1.347 22 I CB -0.437 37.601 38.000 0.063 0.000 1.044 22 I HN 0.256 nan 8.210 nan 0.000 0.408 23 K N 0.020 120.420 120.400 0.001 0.000 2.148 23 K HA -0.075 4.248 4.320 0.005 0.000 0.204 23 K C 2.048 178.551 176.600 -0.161 0.000 1.050 23 K CA 1.564 57.809 56.287 -0.070 0.000 0.942 23 K CB -0.460 31.999 32.500 -0.068 0.000 0.724 23 K HN 0.365 nan 8.250 nan 0.000 0.446 24 T N 0.013 114.425 114.554 -0.236 0.000 2.894 24 T HA -0.030 4.323 4.350 0.005 0.000 0.258 24 T C 1.401 175.696 174.700 -0.674 0.000 1.043 24 T CA 1.048 62.837 62.100 -0.517 0.000 1.141 24 T CB -0.109 68.303 68.868 -0.760 0.000 0.873 24 T HN 0.243 nan 8.240 nan 0.000 0.449 25 Y N -0.877 119.282 120.300 -0.235 0.000 2.483 25 Y HA 0.297 4.850 4.550 0.005 0.000 0.258 25 Y C 2.176 177.753 175.900 -0.538 0.000 1.083 25 Y CA -0.031 57.827 58.100 -0.404 0.000 1.283 25 Y CB 0.451 38.645 38.460 -0.444 0.000 1.178 25 Y HN 0.257 nan 8.280 nan 0.000 0.515 26 H N -0.223 118.774 119.070 -0.121 0.000 2.652 26 H HA 0.247 4.806 4.556 0.005 0.000 0.274 26 H C -0.079 174.999 175.328 -0.416 0.000 1.021 26 H CA 0.151 56.070 56.048 -0.215 0.000 1.187 26 H CB 0.564 30.293 29.762 -0.055 0.000 1.505 26 H HN 0.372 nan 8.280 nan 0.000 0.530 27 Q N 0.386 119.988 119.800 -0.330 0.000 2.259 27 Q HA 0.393 4.736 4.340 0.005 0.000 0.246 27 Q C -0.908 174.772 176.000 -0.534 0.000 0.920 27 Q CA -0.127 55.495 55.803 -0.301 0.000 0.895 27 Q CB 1.473 30.113 28.738 -0.164 0.000 1.220 27 Q HN 0.048 nan 8.270 nan 0.000 0.439 28 F N -0.264 119.654 119.950 -0.053 0.000 2.631 28 F HA 0.287 4.818 4.527 0.006 0.000 0.328 28 F C 0.289 176.057 175.800 -0.052 0.000 1.067 28 F CA -1.324 56.640 58.000 -0.060 0.000 0.969 28 F CB 1.071 40.029 39.000 -0.070 0.000 1.332 28 F HN 0.361 nan 8.300 nan 0.000 0.490 29 E N 2.316 122.617 120.200 0.168 0.000 2.508 29 E HA -0.021 4.332 4.350 0.005 0.000 0.266 29 E C -1.489 175.148 176.600 0.062 0.000 1.010 29 E CA -0.438 56.009 56.400 0.078 0.000 0.955 29 E CB 0.174 29.908 29.700 0.057 0.000 0.946 29 E HN 0.230 nan 8.360 nan 0.000 0.454 30 P HA -0.067 nan 4.420 nan 0.000 0.233 30 P C -0.599 176.707 177.300 0.010 0.000 1.167 30 P CA 0.121 63.232 63.100 0.019 0.000 0.770 30 P CB 0.207 31.913 31.700 0.011 0.000 0.837 31 D N 1.958 122.363 120.400 0.009 0.000 5.509 31 D HA -0.152 4.491 4.640 0.005 0.000 0.121 31 D C -1.067 175.233 176.300 0.000 0.000 0.991 31 D CA 0.350 54.352 54.000 0.002 0.000 0.640 31 D CB 0.755 41.552 40.800 -0.005 0.000 1.258 31 D HN 0.229 nan 8.370 nan 0.000 0.696 32 P HA -0.043 nan 4.420 nan 0.000 0.240 32 P C 0.839 178.142 177.300 0.006 0.000 1.190 32 P CA 0.650 63.753 63.100 0.004 0.000 0.781 32 P CB 0.188 31.891 31.700 0.005 0.000 0.931 33 T N -3.435 111.122 114.554 0.005 0.000 3.086 33 T HA 0.117 4.470 4.350 0.005 0.000 0.250 33 T C 0.739 175.444 174.700 0.008 0.000 1.074 33 T CA 0.040 62.144 62.100 0.008 0.000 0.988 33 T CB -0.870 68.002 68.868 0.007 0.000 0.988 33 T HN 0.188 nan 8.240 nan 0.000 0.530 34 T N -1.036 113.518 114.554 -0.000 0.000 2.908 34 T HA 0.583 4.936 4.350 0.005 0.000 0.290 34 T C -0.572 174.126 174.700 -0.003 0.000 1.034 34 T CA -1.000 61.096 62.100 -0.007 0.000 1.010 34 T CB 1.459 70.299 68.868 -0.047 0.000 1.068 34 T HN 0.241 nan 8.240 nan 0.000 0.481 35 C N 3.702 123.014 119.300 0.019 0.000 2.319 35 C HA 0.881 5.344 4.460 0.005 0.000 0.335 35 C C 0.393 175.344 174.990 -0.065 0.000 1.274 35 C CA 0.161 59.198 59.018 0.032 0.000 1.806 35 C CB -0.524 27.301 27.740 0.141 0.000 2.329 35 C HN 1.218 nan 8.230 nan 0.000 0.524 36 T N 2.532 116.988 114.554 -0.163 0.000 2.900 36 T HA 0.771 5.124 4.350 0.005 0.000 0.295 36 T C -0.675 173.783 174.700 -0.403 0.000 1.044 36 T CA -0.479 61.407 62.100 -0.357 0.000 0.995 36 T CB 1.685 70.449 68.868 -0.173 0.000 1.072 36 T HN 0.971 nan 8.240 nan 0.000 0.473 37 S N 1.044 116.345 115.700 -0.666 0.000 2.565 37 S HA 0.680 5.153 4.470 0.005 0.000 0.269 37 S C -2.260 172.172 174.600 -0.279 0.000 1.153 37 S CA -0.837 57.112 58.200 -0.419 0.000 0.835 37 S CB 1.613 64.580 63.200 -0.388 0.000 1.122 37 S HN 1.048 nan 8.310 nan 0.000 0.462 38 L N 3.480 124.644 121.223 -0.098 0.000 2.349 38 L HA 0.749 5.092 4.340 0.005 0.000 0.278 38 L C -1.661 175.213 176.870 0.007 0.000 0.996 38 L CA -0.278 54.537 54.840 -0.041 0.000 0.825 38 L CB 1.033 43.055 42.059 -0.061 0.000 1.243 38 L HN 0.643 nan 8.230 nan 0.000 0.412 39 I N 3.767 124.371 120.570 0.057 0.000 2.412 39 I HA 0.557 4.730 4.170 0.005 0.000 0.296 39 I C 0.124 176.269 176.117 0.046 0.000 0.987 39 I CA -0.001 61.346 61.300 0.079 0.000 1.180 39 I CB 2.023 40.111 38.000 0.147 0.000 1.340 39 I HN 0.544 nan 8.210 nan 0.000 0.455 40 T N 4.818 119.396 114.554 0.039 0.000 2.807 40 T HA 0.594 4.947 4.350 0.005 0.000 0.279 40 T C -0.693 174.035 174.700 0.047 0.000 0.993 40 T CA -0.637 61.482 62.100 0.032 0.000 0.970 40 T CB 1.428 70.304 68.868 0.013 0.000 0.950 40 T HN 0.441 nan 8.240 nan 0.000 0.441 41 Q N 2.073 121.906 119.800 0.055 0.000 2.285 41 Q HA 0.433 4.776 4.340 0.005 0.000 0.269 41 Q C -0.965 175.062 176.000 0.046 0.000 1.030 41 Q CA -0.641 55.192 55.803 0.050 0.000 0.788 41 Q CB 1.393 30.169 28.738 0.063 0.000 1.266 41 Q HN 0.560 nan 8.270 nan 0.000 0.438 42 R N 3.915 124.421 120.500 0.011 0.000 2.308 42 R HA 0.565 4.909 4.340 0.005 0.000 0.305 42 R C -0.778 175.466 176.300 -0.092 0.000 1.053 42 R CA -0.126 55.962 56.100 -0.021 0.000 0.957 42 R CB 0.525 30.751 30.300 -0.123 0.000 1.022 42 R HN 0.720 nan 8.270 nan 0.000 0.461 43 I N 3.930 124.457 120.570 -0.071 0.000 2.466 43 I HA 0.186 4.359 4.170 0.005 0.000 0.289 43 I C -0.170 175.882 176.117 -0.108 0.000 1.026 43 I CA -0.847 60.410 61.300 -0.073 0.000 1.078 43 I CB 1.915 39.924 38.000 0.015 0.000 1.249 43 I HN 0.567 nan 8.210 nan 0.000 0.429 44 H N 6.058 125.193 119.070 0.107 0.000 2.799 44 H HA 0.583 5.142 4.556 0.005 0.000 0.225 44 H C -0.232 175.154 175.328 0.096 0.000 1.904 44 H CA -0.085 56.033 56.048 0.117 0.000 1.344 44 H CB 0.081 29.881 29.762 0.064 0.000 1.744 44 H HN 0.667 nan 8.280 nan 0.000 0.542 45 A N 2.587 125.503 122.820 0.160 0.000 2.594 45 A HA 0.537 4.860 4.320 0.005 0.000 0.295 45 A C -2.864 174.772 177.584 0.085 0.000 1.071 45 A CA -1.720 50.381 52.037 0.107 0.000 0.685 45 A CB 1.714 20.757 19.000 0.072 0.000 1.285 45 A HN 0.064 nan 8.150 nan 0.000 0.405 46 P HA 0.334 nan 4.420 nan 0.000 0.271 46 P C 0.903 178.219 177.300 0.027 0.000 1.218 46 P CA 0.496 63.615 63.100 0.032 0.000 0.780 46 P CB 0.912 32.626 31.700 0.023 0.000 0.901 47 A N 2.436 125.255 122.820 -0.001 0.000 2.024 47 A HA -0.192 4.131 4.320 0.005 0.000 0.220 47 A C 2.074 179.696 177.584 0.064 0.000 1.164 47 A CA 2.205 54.249 52.037 0.012 0.000 0.643 47 A CB -1.734 17.231 19.000 -0.059 0.000 0.806 47 A HN 0.631 nan 8.150 nan 0.000 0.451 48 S N -0.753 114.973 115.700 0.043 0.000 2.469 48 S HA -0.062 4.411 4.470 0.005 0.000 0.238 48 S C 1.542 176.190 174.600 0.081 0.000 0.998 48 S CA 1.347 59.591 58.200 0.073 0.000 0.957 48 S CB -0.457 62.765 63.200 0.036 0.000 0.764 48 S HN 0.264 nan 8.310 nan 0.000 0.514 49 V N 0.828 120.778 119.914 0.059 0.000 2.575 49 V HA 0.042 4.165 4.120 0.005 0.000 0.242 49 V C 2.546 178.664 176.094 0.039 0.000 1.045 49 V CA 0.936 63.259 62.300 0.038 0.000 1.065 49 V CB -0.338 31.499 31.823 0.024 0.000 0.717 49 V HN 0.420 nan 8.190 nan 0.000 0.467 50 V N -0.307 119.642 119.914 0.059 0.000 2.307 50 V HA -0.253 3.870 4.120 0.005 0.000 0.245 50 V C 2.125 178.273 176.094 0.091 0.000 1.045 50 V CA 2.242 64.570 62.300 0.046 0.000 1.024 50 V CB -0.715 31.140 31.823 0.054 0.000 0.651 50 V HN 0.776 nan 8.190 nan 0.000 0.449 51 W N 2.057 123.328 121.300 -0.048 0.000 2.338 51 W HA -0.151 4.512 4.660 0.006 0.000 0.304 51 W C -0.644 175.861 176.519 -0.023 0.000 1.212 51 W CA 1.770 59.093 57.345 -0.037 0.000 1.264 51 W CB -1.340 28.099 29.460 -0.035 0.000 1.142 51 W HN 0.348 nan 8.180 nan 0.000 0.512 52 P HA -0.188 nan 4.420 nan 0.000 0.222 52 P C 1.872 179.045 177.300 -0.211 0.000 1.147 52 P CA 1.311 64.268 63.100 -0.239 0.000 0.790 52 P CB -0.313 31.341 31.700 -0.076 0.000 0.780 53 L N -1.370 119.764 121.223 -0.148 0.000 2.093 53 L HA -0.081 4.262 4.340 0.005 0.000 0.208 53 L C 2.259 179.067 176.870 -0.104 0.000 1.085 53 L CA 1.701 56.477 54.840 -0.108 0.000 0.755 53 L CB -1.326 40.640 42.059 -0.156 0.000 0.904 53 L HN 0.044 nan 8.230 nan 0.000 0.435 54 I N -0.776 119.668 120.570 -0.212 0.000 2.406 54 I HA -0.199 3.974 4.170 0.005 0.000 0.249 54 I C 2.608 178.581 176.117 -0.240 0.000 1.122 54 I CA 0.488 61.705 61.300 -0.138 0.000 1.431 54 I CB -0.130 37.813 38.000 -0.094 0.000 1.087 54 I HN 0.136 nan 8.210 nan 0.000 0.424 55 R N 1.555 121.696 120.500 -0.598 0.000 2.193 55 R HA -0.048 4.295 4.340 0.005 0.000 0.213 55 R C 1.191 177.343 176.300 -0.247 0.000 1.055 55 R CA 0.591 56.291 56.100 -0.665 0.000 0.995 55 R CB -0.301 29.294 30.300 -1.176 0.000 0.893 55 R HN -0.021 nan 8.270 nan 0.000 0.459 56 R N 0.846 121.249 120.500 -0.161 0.000 2.441 56 R HA 0.004 4.347 4.340 0.005 0.000 0.300 56 R C 0.299 176.611 176.300 0.020 0.000 1.284 56 R CA -0.036 56.033 56.100 -0.051 0.000 1.069 56 R CB -1.141 29.131 30.300 -0.046 0.000 1.087 56 R HN 0.177 nan 8.270 nan 0.000 0.519 57 F N 2.122 122.008 119.950 -0.107 0.000 2.216 57 F HA -0.114 4.416 4.527 0.005 0.000 0.300 57 F C 1.430 177.167 175.800 -0.104 0.000 1.085 57 F CA 1.941 59.879 58.000 -0.102 0.000 1.326 57 F CB 0.106 39.055 39.000 -0.084 0.000 1.027 57 F HN 0.656 nan 8.300 nan 0.000 0.497 58 D N -0.741 119.615 120.400 -0.073 0.000 2.349 58 D HA -0.103 4.540 4.640 0.005 0.000 0.224 58 D C 0.611 176.817 176.300 -0.157 0.000 1.029 58 D CA 0.492 54.407 54.000 -0.142 0.000 0.879 58 D CB -0.755 40.026 40.800 -0.031 0.000 0.906 58 D HN 0.352 nan 8.370 nan 0.000 0.528 59 N N -0.215 118.401 118.700 -0.141 0.000 2.599 59 N HA 0.138 4.881 4.740 0.005 0.000 0.309 59 N C -1.959 173.468 175.510 -0.137 0.000 1.743 59 N CA -1.212 51.771 53.050 -0.113 0.000 0.918 59 N CB 0.886 39.345 38.487 -0.047 0.000 1.339 59 N HN 0.075 nan 8.380 nan 0.000 0.493 60 P HA -0.125 nan 4.420 nan 0.000 0.223 60 P C 1.158 178.199 177.300 -0.431 0.000 1.151 60 P CA 0.897 63.757 63.100 -0.400 0.000 0.787 60 P CB 0.146 31.566 31.700 -0.467 0.000 0.788 61 E N 1.208 121.247 120.200 -0.268 0.000 2.331 61 E HA -0.193 4.160 4.350 0.005 0.000 0.199 61 E C 1.742 178.238 176.600 -0.174 0.000 1.008 61 E CA 0.750 57.021 56.400 -0.214 0.000 0.843 61 E CB -0.700 28.913 29.700 -0.144 0.000 0.761 61 E HN 0.285 nan 8.360 nan 0.000 0.507 62 R N 0.043 120.477 120.500 -0.110 0.000 2.120 62 R HA -0.153 4.190 4.340 0.005 0.000 0.234 62 R C 1.690 178.009 176.300 0.031 0.000 1.123 62 R CA 2.035 58.133 56.100 -0.004 0.000 0.975 62 R CB -0.285 30.075 30.300 0.099 0.000 0.866 62 R HN 0.529 nan 8.270 nan 0.000 0.446 63 Y N -1.746 118.481 120.300 -0.122 0.000 2.448 63 Y HA 0.423 4.977 4.550 0.007 0.000 0.257 63 Y C -0.329 175.441 175.900 -0.217 0.000 1.089 63 Y CA -0.865 57.145 58.100 -0.150 0.000 1.245 63 Y CB 0.312 38.727 38.460 -0.076 0.000 1.282 63 Y HN -0.337 nan 8.280 nan 0.000 0.529 64 K N 1.923 121.973 120.400 -0.583 0.000 2.201 64 K HA 0.264 4.587 4.320 0.005 0.000 0.278 64 K C -1.145 175.268 176.600 -0.312 0.000 1.027 64 K CA -0.595 55.446 56.287 -0.410 0.000 0.909 64 K CB 0.938 33.200 32.500 -0.396 0.000 1.062 64 K HN 0.294 nan 8.250 nan 0.000 0.465 65 H N 0.807 119.812 119.070 -0.108 0.000 2.547 65 H HA 0.133 4.691 4.556 0.004 0.000 0.362 65 H C 0.000 175.250 175.328 -0.131 0.000 1.181 65 H CA 0.250 56.144 56.048 -0.257 0.000 1.376 65 H CB 0.282 29.783 29.762 -0.435 0.000 1.488 65 H HN 0.655 nan 8.280 nan 0.000 0.583 66 F N -1.776 118.226 119.950 0.088 0.000 2.748 66 F HA -0.249 4.281 4.527 0.005 0.000 0.370 66 F C -0.272 175.516 175.800 -0.020 0.000 0.620 66 F CA 0.105 58.121 58.000 0.027 0.000 1.233 66 F CB -1.544 37.474 39.000 0.030 0.000 1.708 66 F HN 0.221 nan 8.300 nan 0.000 0.298 67 V N 2.464 122.410 119.914 0.054 0.000 2.311 67 V HA 0.143 4.266 4.120 0.005 0.000 0.275 67 V C 1.120 177.187 176.094 -0.046 0.000 1.022 67 V CA -0.221 62.068 62.300 -0.018 0.000 0.830 67 V CB 1.464 33.227 31.823 -0.101 0.000 1.012 67 V HN 0.265 nan 8.190 nan 0.000 0.452 68 K N 4.968 125.353 120.400 -0.025 0.000 1.991 68 K HA 0.060 4.383 4.320 0.005 0.000 0.207 68 K C 1.021 177.588 176.600 -0.056 0.000 1.045 68 K CA 0.421 56.687 56.287 -0.035 0.000 0.937 68 K CB 0.571 33.062 32.500 -0.015 0.000 0.720 68 K HN 0.433 nan 8.250 nan 0.000 0.438 69 R N -0.330 120.135 120.500 -0.058 0.000 2.725 69 R HA 0.409 4.752 4.340 0.005 0.000 0.277 69 R C -2.132 174.115 176.300 -0.088 0.000 0.987 69 R CA -0.729 55.331 56.100 -0.067 0.000 0.901 69 R CB 2.454 32.724 30.300 -0.049 0.000 1.207 69 R HN 0.382 nan 8.270 nan 0.000 0.463 70 C N 3.683 122.922 119.300 -0.102 0.000 2.701 70 C HA 0.724 5.187 4.460 0.005 0.000 0.336 70 C C -1.479 173.446 174.990 -0.109 0.000 1.123 70 C CA -0.552 58.388 59.018 -0.131 0.000 1.326 70 C CB 1.136 28.760 27.740 -0.193 0.000 1.833 70 C HN 1.056 nan 8.230 nan 0.000 0.473 71 R N 4.169 124.610 120.500 -0.097 0.000 2.774 71 R HA 0.816 5.159 4.340 0.005 0.000 0.272 71 R C -1.800 174.464 176.300 -0.059 0.000 1.000 71 R CA -0.879 55.178 56.100 -0.070 0.000 0.906 71 R CB 0.726 30.999 30.300 -0.045 0.000 1.227 71 R HN 0.405 nan 8.270 nan 0.000 0.468 72 L N 2.164 123.372 121.223 -0.026 0.000 2.367 72 L HA 0.271 4.614 4.340 0.005 0.000 0.275 72 L C 0.688 177.566 176.870 0.013 0.000 1.129 72 L CA -0.047 54.802 54.840 0.015 0.000 0.839 72 L CB 0.846 42.931 42.059 0.043 0.000 1.133 72 L HN 0.766 nan 8.230 nan 0.000 0.453 73 I N 0.493 121.078 120.570 0.025 0.000 4.057 73 I HA 0.127 4.300 4.170 0.005 0.000 0.334 73 I C 0.447 176.582 176.117 0.030 0.000 1.308 73 I CA 0.319 61.632 61.300 0.021 0.000 1.125 73 I CB 0.432 38.442 38.000 0.017 0.000 1.034 73 I HN 0.571 nan 8.210 nan 0.000 0.401 74 S N -0.025 115.702 115.700 0.045 0.000 2.535 74 S HA 0.667 5.140 4.470 0.005 0.000 0.272 74 S C -0.300 174.328 174.600 0.047 0.000 1.149 74 S CA 0.215 58.439 58.200 0.041 0.000 0.888 74 S CB 1.470 64.696 63.200 0.043 0.000 1.110 74 S HN 0.582 nan 8.310 nan 0.000 0.463 75 G N 3.163 111.982 108.800 0.032 0.000 2.760 75 G HA2 -0.090 3.873 3.960 0.005 0.000 0.246 75 G HA3 -0.090 3.873 3.960 0.005 0.000 0.246 75 G C -0.654 174.263 174.900 0.027 0.000 1.359 75 G CA 0.190 45.305 45.100 0.025 0.000 0.861 75 G HN 0.673 nan 8.290 nan 0.000 0.541 76 D N 0.422 120.833 120.400 0.019 0.000 2.527 76 D HA 0.407 5.050 4.640 0.005 0.000 0.224 76 D C 1.561 177.873 176.300 0.022 0.000 1.217 76 D CA 1.322 55.333 54.000 0.018 0.000 0.819 76 D CB 0.660 41.464 40.800 0.007 0.000 1.061 76 D HN 1.933 nan 8.370 nan 0.000 0.515 77 G N 1.111 109.926 108.800 0.025 0.000 2.205 77 G HA2 -0.169 3.794 3.960 0.005 0.000 0.180 77 G HA3 -0.169 3.794 3.960 0.005 0.000 0.180 77 G C -0.049 174.818 174.900 -0.055 0.000 1.004 77 G CA -0.431 44.684 45.100 0.025 0.000 0.670 77 G HN 0.135 nan 8.290 nan 0.000 0.496 78 D N -0.211 120.149 120.400 -0.067 0.000 2.549 78 D HA 0.541 5.184 4.640 0.005 0.000 0.270 78 D C 0.989 177.205 176.300 -0.139 0.000 1.181 78 D CA -0.496 53.445 54.000 -0.098 0.000 1.070 78 D CB 1.049 41.813 40.800 -0.060 0.000 1.154 78 D HN 0.066 nan 8.370 nan 0.000 0.602 79 V N 0.264 120.103 119.914 -0.125 0.000 2.694 79 V HA 0.293 4.416 4.120 0.005 0.000 0.306 79 V C 1.591 177.640 176.094 -0.075 0.000 1.054 79 V CA 1.703 63.933 62.300 -0.116 0.000 1.161 79 V CB 0.387 32.170 31.823 -0.066 0.000 0.916 79 V HN 0.942 nan 8.190 nan 0.000 0.490 80 G N 3.620 112.379 108.800 -0.069 0.000 2.217 80 G HA2 -0.248 3.715 3.960 0.005 0.000 0.246 80 G HA3 -0.248 3.715 3.960 0.005 0.000 0.246 80 G C 0.418 175.307 174.900 -0.019 0.000 0.990 80 G CA 0.145 45.230 45.100 -0.025 0.000 0.627 80 G HN 0.780 nan 8.290 nan 0.000 0.522 81 S N -0.269 115.391 115.700 -0.066 0.000 2.568 81 S HA 0.482 4.955 4.470 0.005 0.000 0.282 81 S C 0.342 175.013 174.600 0.117 0.000 1.338 81 S CA 0.207 58.411 58.200 0.007 0.000 1.045 81 S CB 1.975 65.177 63.200 0.004 0.000 0.873 81 S HN 0.845 nan 8.310 nan 0.000 0.516 82 V N 4.166 124.186 119.914 0.176 0.000 2.487 82 V HA 0.489 4.612 4.120 0.005 0.000 0.298 82 V C 0.076 176.282 176.094 0.186 0.000 1.028 82 V CA -0.925 61.505 62.300 0.216 0.000 0.860 82 V CB 1.575 33.469 31.823 0.119 0.000 0.991 82 V HN 0.903 nan 8.190 nan 0.000 0.427 83 R N 2.620 123.210 120.500 0.151 0.000 2.532 83 R HA 0.745 5.088 4.340 0.005 0.000 0.295 83 R C -0.669 175.587 176.300 -0.073 0.000 0.968 83 R CA -0.745 55.317 56.100 -0.064 0.000 0.916 83 R CB 2.292 32.366 30.300 -0.376 0.000 1.124 83 R HN 0.701 nan 8.270 nan 0.000 0.463 84 E N 2.548 122.704 120.200 -0.074 0.000 2.133 84 E HA 0.263 4.616 4.350 0.005 0.000 0.274 84 E C -1.260 175.283 176.600 -0.095 0.000 0.930 84 E CA -0.864 55.499 56.400 -0.062 0.000 0.770 84 E CB 1.774 31.453 29.700 -0.035 0.000 1.104 84 E HN 0.421 nan 8.360 nan 0.000 0.403 85 V N 3.970 123.825 119.914 -0.097 0.000 2.398 85 V HA 0.249 4.372 4.120 0.005 0.000 0.286 85 V C 0.173 176.232 176.094 -0.058 0.000 1.026 85 V CA -0.614 61.623 62.300 -0.106 0.000 0.868 85 V CB 1.699 33.441 31.823 -0.135 0.000 0.982 85 V HN 0.725 nan 8.190 nan 0.000 0.443 86 T N 4.914 119.440 114.554 -0.046 0.000 2.744 86 T HA 0.537 4.890 4.350 0.005 0.000 0.291 86 T C -0.758 173.939 174.700 -0.004 0.000 0.957 86 T CA -0.250 61.840 62.100 -0.017 0.000 1.002 86 T CB 1.143 70.003 68.868 -0.013 0.000 0.919 86 T HN 0.512 nan 8.240 nan 0.000 0.468 87 V N 7.584 127.509 119.914 0.019 0.000 2.581 87 V HA 0.729 4.852 4.120 0.005 0.000 0.303 87 V C -0.153 175.981 176.094 0.067 0.000 1.041 87 V CA -1.110 61.218 62.300 0.046 0.000 0.907 87 V CB 1.270 33.115 31.823 0.037 0.000 0.994 87 V HN 0.904 nan 8.190 nan 0.000 0.442 88 I N 4.719 125.364 120.570 0.125 0.000 2.437 88 I HA 0.924 5.097 4.170 0.005 0.000 0.298 88 I C -0.005 176.192 176.117 0.133 0.000 0.984 88 I CA 0.204 61.581 61.300 0.128 0.000 1.214 88 I CB 1.833 39.919 38.000 0.145 0.000 1.365 88 I HN 0.746 nan 8.210 nan 0.000 0.469 89 S N 2.808 118.544 115.700 0.059 0.000 2.880 89 S HA 0.609 5.082 4.470 0.005 0.000 0.308 89 S C 0.864 175.465 174.600 0.001 0.000 1.195 89 S CA -0.226 57.969 58.200 -0.008 0.000 0.866 89 S CB 0.739 63.899 63.200 -0.067 0.000 1.254 89 S HN 0.920 nan 8.310 nan 0.000 0.571 90 G N -0.159 108.621 108.800 -0.033 0.000 2.443 90 G HA2 0.149 4.112 3.960 0.005 0.000 0.219 90 G HA3 0.149 4.112 3.960 0.005 0.000 0.219 90 G C 0.355 175.235 174.900 -0.033 0.000 1.131 90 G CA 0.685 45.769 45.100 -0.026 0.000 0.775 90 G HN 0.428 nan 8.290 nan 0.000 0.547 91 L N 0.581 121.774 121.223 -0.050 0.000 2.479 91 L HA 0.418 4.761 4.340 0.005 0.000 0.249 91 L C -1.786 175.061 176.870 -0.039 0.000 1.178 91 L CA -2.264 52.541 54.840 -0.058 0.000 0.811 91 L CB 0.313 42.316 42.059 -0.094 0.000 1.187 91 L HN -0.119 nan 8.230 nan 0.000 0.480 92 P HA 0.099 nan 4.420 nan 0.000 0.268 92 P C -1.036 176.254 177.300 -0.017 0.000 1.208 92 P CA -0.338 62.748 63.100 -0.023 0.000 0.777 92 P CB 0.269 31.953 31.700 -0.027 0.000 0.875 93 A N 2.287 125.107 122.820 -0.000 0.000 2.540 93 A HA 0.372 4.695 4.320 0.005 0.000 0.239 93 A C 0.280 177.875 177.584 0.017 0.000 1.061 93 A CA 0.394 52.439 52.037 0.012 0.000 0.758 93 A CB -0.492 18.517 19.000 0.016 0.000 0.991 93 A HN 0.505 nan 8.150 nan 0.000 0.502 94 S N 0.786 116.508 115.700 0.037 0.000 2.607 94 S HA 0.694 5.167 4.470 0.005 0.000 0.303 94 S C -0.083 174.558 174.600 0.069 0.000 1.086 94 S CA -0.599 57.651 58.200 0.083 0.000 0.995 94 S CB 1.761 65.062 63.200 0.168 0.000 1.084 94 S HN 0.865 nan 8.310 nan 0.000 0.507 95 T N 1.525 116.122 114.554 0.072 0.000 2.829 95 T HA 0.697 5.050 4.350 0.005 0.000 0.280 95 T C -0.494 174.214 174.700 0.013 0.000 0.999 95 T CA -0.434 61.682 62.100 0.028 0.000 0.983 95 T CB 0.574 69.453 68.868 0.018 0.000 0.968 95 T HN 0.840 nan 8.240 nan 0.000 0.446 96 S N 2.481 118.173 115.700 -0.013 0.000 2.632 96 S HA 0.771 5.244 4.470 0.005 0.000 0.289 96 S C -0.544 174.042 174.600 -0.023 0.000 1.115 96 S CA -0.824 57.357 58.200 -0.031 0.000 0.889 96 S CB 1.905 65.082 63.200 -0.038 0.000 1.116 96 S HN 0.706 nan 8.310 nan 0.000 0.486 97 T N 0.544 115.097 114.554 -0.002 0.000 2.812 97 T HA 0.570 4.923 4.350 0.005 0.000 0.282 97 T C -1.392 173.352 174.700 0.074 0.000 0.990 97 T CA -0.375 61.738 62.100 0.022 0.000 0.960 97 T CB 0.831 69.716 68.868 0.027 0.000 0.948 97 T HN 0.725 nan 8.240 nan 0.000 0.438 98 E N 2.770 123.026 120.200 0.092 0.000 2.266 98 E HA 0.501 4.854 4.350 0.005 0.000 0.268 98 E C -0.809 175.987 176.600 0.327 0.000 0.879 98 E CA -0.973 55.558 56.400 0.218 0.000 0.762 98 E CB 2.535 32.300 29.700 0.108 0.000 1.199 98 E HN 0.481 nan 8.360 nan 0.000 0.422 99 R N 2.398 123.132 120.500 0.390 0.000 2.494 99 R HA 0.344 4.687 4.340 0.005 0.000 0.305 99 R C -1.275 175.189 176.300 0.273 0.000 0.959 99 R CA -0.935 55.347 56.100 0.303 0.000 0.864 99 R CB 0.898 31.311 30.300 0.188 0.000 1.159 99 R HN 0.348 nan 8.270 nan 0.000 0.446 100 L N 4.253 125.425 121.223 -0.085 0.000 2.369 100 L HA 0.163 4.506 4.340 0.005 0.000 0.279 100 L C 0.443 177.272 176.870 -0.067 0.000 1.108 100 L CA 0.777 55.417 54.840 -0.333 0.000 0.852 100 L CB 0.997 42.452 42.059 -1.007 0.000 1.169 100 L HN 0.770 nan 8.230 nan 0.000 0.452 101 E N 4.547 124.799 120.200 0.087 0.000 2.290 101 E HA 0.130 4.483 4.350 0.005 0.000 0.197 101 E C -0.655 176.076 176.600 0.217 0.000 0.948 101 E CA 0.507 56.994 56.400 0.144 0.000 0.895 101 E CB 0.634 30.441 29.700 0.178 0.000 0.865 101 E HN 0.463 nan 8.360 nan 0.000 0.486 102 F N 0.789 120.759 119.950 0.033 0.000 2.622 102 F HA 0.305 4.834 4.527 0.004 0.000 0.318 102 F C -1.578 174.261 175.800 0.064 0.000 1.135 102 F CA -1.166 56.862 58.000 0.047 0.000 1.015 102 F CB 1.331 40.368 39.000 0.061 0.000 1.275 102 F HN -0.250 nan 8.300 nan 0.000 0.457 103 V N 2.204 121.705 119.914 -0.689 0.000 2.760 103 V HA 0.661 4.784 4.120 0.005 0.000 0.309 103 V C -1.841 173.818 176.094 -0.725 0.000 1.077 103 V CA -0.499 61.515 62.300 -0.477 0.000 0.910 103 V CB 1.845 33.583 31.823 -0.141 0.000 1.008 103 V HN 0.778 nan 8.190 nan 0.000 0.424 104 D N 2.318 122.460 120.400 -0.430 0.000 2.440 104 D HA 0.376 5.019 4.640 0.005 0.000 0.252 104 D C 0.028 176.225 176.300 -0.171 0.000 1.180 104 D CA -0.121 53.716 54.000 -0.271 0.000 0.894 104 D CB 2.105 42.826 40.800 -0.130 0.000 1.111 104 D HN 0.718 nan 8.370 nan 0.000 0.544 105 D N 1.558 121.909 120.400 -0.081 0.000 2.224 105 D HA -0.128 4.515 4.640 0.005 0.000 0.205 105 D C 1.390 177.505 176.300 -0.310 0.000 0.965 105 D CA 0.454 54.432 54.000 -0.037 0.000 0.852 105 D CB 0.491 41.367 40.800 0.128 0.000 0.947 105 D HN 0.392 nan 8.370 nan 0.000 0.494 106 D N 0.263 120.483 120.400 -0.299 0.000 2.084 106 D HA -0.176 4.467 4.640 0.005 0.000 0.194 106 D C 1.451 177.438 176.300 -0.522 0.000 0.990 106 D CA 1.222 54.975 54.000 -0.412 0.000 0.826 106 D CB -0.052 40.475 40.800 -0.456 0.000 0.971 106 D HN 0.297 nan 8.370 nan 0.000 0.453 107 H N 0.181 119.077 119.070 -0.289 0.000 2.553 107 H HA 0.253 4.812 4.556 0.005 0.000 0.265 107 H C 0.282 175.302 175.328 -0.513 0.000 0.964 107 H CA 0.220 56.082 56.048 -0.309 0.000 1.156 107 H CB 0.289 29.938 29.762 -0.188 0.000 1.411 107 H HN 0.195 nan 8.280 nan 0.000 0.558 108 R N 0.153 120.216 120.500 -0.729 0.000 3.152 108 R HA -0.102 4.241 4.340 0.005 0.000 0.252 108 R C -1.141 174.721 176.300 -0.730 0.000 0.930 108 R CA 0.124 55.363 56.100 -1.435 0.000 0.642 108 R CB -2.191 27.317 30.300 -1.319 0.000 1.205 108 R HN -0.043 nan 8.270 nan 0.000 0.452 109 V N 1.924 121.614 119.914 -0.373 0.000 2.656 109 V HA 0.676 4.799 4.120 0.005 0.000 0.307 109 V C -0.043 176.220 176.094 0.281 0.000 1.051 109 V CA -0.827 61.447 62.300 -0.044 0.000 0.893 109 V CB 2.311 33.946 31.823 -0.313 0.000 0.999 109 V HN 0.350 nan 8.190 nan 0.000 0.426 110 L N 3.315 124.762 121.223 0.373 0.000 2.431 110 L HA 0.841 5.184 4.340 0.005 0.000 0.266 110 L C -0.640 176.455 176.870 0.375 0.000 0.978 110 L CA 0.109 55.173 54.840 0.374 0.000 0.822 110 L CB 2.299 44.571 42.059 0.355 0.000 1.310 110 L HN 0.705 nan 8.230 nan 0.000 0.409 111 S N 3.573 119.501 115.700 0.381 0.000 2.538 111 S HA 0.831 5.304 4.470 0.005 0.000 0.288 111 S C -1.082 173.744 174.600 0.376 0.000 1.108 111 S CA -0.472 57.923 58.200 0.324 0.000 0.971 111 S CB 1.083 64.445 63.200 0.270 0.000 1.041 111 S HN 0.524 nan 8.310 nan 0.000 0.483 112 F N 2.691 122.792 119.950 0.252 0.000 2.664 112 F HA 0.877 5.406 4.527 0.004 0.000 0.317 112 F C -0.810 175.133 175.800 0.239 0.000 1.108 112 F CA -1.164 56.991 58.000 0.258 0.000 0.957 112 F CB 1.214 40.452 39.000 0.397 0.000 1.365 112 F HN 0.704 nan 8.300 nan 0.000 0.475 113 R N 1.023 121.775 120.500 0.422 0.000 2.698 113 R HA 0.748 5.091 4.340 0.005 0.000 0.275 113 R C -2.176 174.361 176.300 0.395 0.000 1.001 113 R CA -1.097 55.160 56.100 0.262 0.000 0.896 113 R CB 1.764 32.154 30.300 0.149 0.000 1.218 113 R HN 0.605 nan 8.270 nan 0.000 0.462 114 V N 2.932 123.046 119.914 0.334 0.000 2.470 114 V HA 0.019 4.142 4.120 0.005 0.000 0.276 114 V C 0.973 177.164 176.094 0.162 0.000 1.040 114 V CA -0.064 62.390 62.300 0.258 0.000 1.008 114 V CB 1.287 33.240 31.823 0.216 0.000 0.990 114 V HN 0.750 nan 8.190 nan 0.000 0.477 115 V N 4.390 124.383 119.914 0.133 0.000 3.263 115 V HA 0.571 4.694 4.120 0.005 0.000 0.248 115 V C 0.816 176.939 176.094 0.048 0.000 1.145 115 V CA 1.338 63.691 62.300 0.090 0.000 1.107 115 V CB 0.513 32.393 31.823 0.095 0.000 0.797 115 V HN 0.900 nan 8.190 nan 0.000 0.467 116 G N -2.555 106.263 108.800 0.030 0.000 2.704 116 G HA2 0.546 4.509 3.960 0.005 0.000 0.293 116 G HA3 0.546 4.509 3.960 0.005 0.000 0.293 116 G C 0.470 175.334 174.900 -0.060 0.000 1.421 116 G CA -0.121 44.972 45.100 -0.012 0.000 0.870 116 G HN 1.057 nan 8.290 nan 0.000 0.492 117 G N -0.240 108.482 108.800 -0.130 0.000 2.729 117 G HA2 -0.252 3.711 3.960 0.005 0.000 0.216 117 G HA3 -0.252 3.711 3.960 0.005 0.000 0.216 117 G C 0.495 175.013 174.900 -0.636 0.000 1.252 117 G CA 0.611 45.560 45.100 -0.253 0.000 0.751 117 G HN 0.865 nan 8.290 nan 0.000 0.527 118 E N 0.504 120.478 120.200 -0.377 0.000 2.418 118 E HA 0.490 4.843 4.350 0.005 0.000 0.261 118 E C 0.972 177.368 176.600 -0.339 0.000 1.070 118 E CA 0.314 56.509 56.400 -0.343 0.000 0.931 118 E CB 0.413 30.063 29.700 -0.083 0.000 0.954 118 E HN 0.709 nan 8.360 nan 0.000 0.439 119 H N 0.615 119.691 119.070 0.010 0.000 5.214 119 H HA 0.245 4.800 4.556 -0.001 0.000 0.090 119 H C 1.458 176.788 175.328 0.003 0.000 1.307 119 H CA -0.626 55.423 56.048 0.002 0.000 0.450 119 H CB 0.079 29.834 29.762 -0.011 0.000 1.651 119 H HN 0.219 nan 8.280 nan 0.000 0.136 120 R N 0.817 121.411 120.500 0.157 0.000 2.112 120 R HA -0.089 4.254 4.340 0.005 0.000 0.242 120 R C 0.134 176.471 176.300 0.062 0.000 1.137 120 R CA 1.143 57.282 56.100 0.065 0.000 0.944 120 R CB -0.725 29.584 30.300 0.014 0.000 0.857 120 R HN 0.276 nan 8.270 nan 0.000 0.435 121 L N 2.261 123.528 121.223 0.073 0.000 2.328 121 L HA 0.208 4.551 4.340 0.005 0.000 0.280 121 L C 0.337 177.260 176.870 0.088 0.000 1.111 121 L CA -0.090 54.801 54.840 0.085 0.000 0.909 121 L CB 0.824 42.941 42.059 0.098 0.000 1.277 121 L HN -0.034 nan 8.230 nan 0.000 0.433 122 K N 2.216 122.663 120.400 0.078 0.000 2.098 122 K HA 0.281 4.604 4.320 0.005 0.000 0.258 122 K C 0.277 176.923 176.600 0.076 0.000 0.973 122 K CA -0.512 55.814 56.287 0.065 0.000 0.898 122 K CB 0.953 33.478 32.500 0.042 0.000 1.057 122 K HN 0.475 nan 8.250 nan 0.000 0.447 123 N N 0.859 119.602 118.700 0.071 0.000 2.747 123 N HA -0.281 4.462 4.740 0.005 0.000 0.249 123 N C -1.186 174.351 175.510 0.046 0.000 1.107 123 N CA 0.449 53.529 53.050 0.049 0.000 0.707 123 N CB -1.442 37.053 38.487 0.013 0.000 1.054 123 N HN 0.445 nan 8.380 nan 0.000 0.555 124 Y N 1.785 122.077 120.300 -0.012 0.000 2.620 124 Y HA 0.147 4.701 4.550 0.006 0.000 0.330 124 Y C 0.542 176.402 175.900 -0.066 0.000 1.186 124 Y CA 0.638 58.719 58.100 -0.033 0.000 1.467 124 Y CB 0.488 38.944 38.460 -0.007 0.000 1.262 124 Y HN 0.059 nan 8.280 nan 0.000 0.550 125 K N 3.778 123.788 120.400 -0.650 0.000 2.502 125 K HA 0.602 4.925 4.320 0.005 0.000 0.257 125 K C -1.636 174.568 176.600 -0.659 0.000 0.938 125 K CA -0.687 55.314 56.287 -0.476 0.000 0.819 125 K CB 1.567 33.939 32.500 -0.212 0.000 1.333 125 K HN 0.668 nan 8.250 nan 0.000 0.434 126 S N 1.169 116.571 115.700 -0.496 0.000 2.546 126 S HA 0.637 5.110 4.470 0.005 0.000 0.274 126 S C -1.484 173.124 174.600 0.013 0.000 1.121 126 S CA -0.645 57.416 58.200 -0.232 0.000 0.887 126 S CB 1.872 64.903 63.200 -0.282 0.000 1.094 126 S HN 0.240 nan 8.310 nan 0.000 0.474 127 V N 2.522 122.559 119.914 0.205 0.000 2.483 127 V HA 0.626 4.749 4.120 0.005 0.000 0.297 127 V C -0.399 175.889 176.094 0.324 0.000 1.027 127 V CA -0.429 61.978 62.300 0.177 0.000 0.855 127 V CB 1.764 33.558 31.823 -0.050 0.000 0.995 127 V HN 1.042 nan 8.190 nan 0.000 0.424 128 T N 3.418 118.168 114.554 0.327 0.000 2.807 128 T HA 0.652 5.005 4.350 0.005 0.000 0.279 128 T C -0.145 174.747 174.700 0.319 0.000 0.993 128 T CA -0.534 61.800 62.100 0.391 0.000 0.970 128 T CB 1.612 70.707 68.868 0.380 0.000 0.950 128 T HN 0.861 nan 8.240 nan 0.000 0.441 129 S N 1.360 117.263 115.700 0.338 0.000 2.542 129 S HA 0.816 5.289 4.470 0.005 0.000 0.293 129 S C -0.937 173.755 174.600 0.152 0.000 1.089 129 S CA -0.762 57.550 58.200 0.185 0.000 0.961 129 S CB 1.515 64.821 63.200 0.176 0.000 1.062 129 S HN 0.431 nan 8.310 nan 0.000 0.483 130 V N 2.453 122.394 119.914 0.045 0.000 2.444 130 V HA 0.535 4.658 4.120 0.005 0.000 0.294 130 V C -0.998 175.052 176.094 -0.074 0.000 1.022 130 V CA -0.713 61.605 62.300 0.031 0.000 0.850 130 V CB 1.200 33.077 31.823 0.090 0.000 0.992 130 V HN 1.002 nan 8.190 nan 0.000 0.426 131 N N 2.948 121.620 118.700 -0.047 0.000 2.410 131 N HA 0.426 5.169 4.740 0.005 0.000 0.287 131 N C -1.037 174.290 175.510 -0.305 0.000 1.044 131 N CA -0.644 52.307 53.050 -0.165 0.000 0.881 131 N CB 2.378 40.869 38.487 0.007 0.000 1.405 131 N HN 0.752 nan 8.380 nan 0.000 0.490 132 E N 2.182 122.088 120.200 -0.490 0.000 2.231 132 E HA 0.464 4.817 4.350 0.005 0.000 0.277 132 E C -1.202 174.856 176.600 -0.903 0.000 0.999 132 E CA -0.389 55.721 56.400 -0.483 0.000 0.827 132 E CB 0.865 30.391 29.700 -0.290 0.000 1.101 132 E HN 0.326 nan 8.360 nan 0.000 0.393 133 F N 2.141 121.813 119.950 -0.463 0.000 2.620 133 F HA 0.410 4.940 4.527 0.005 0.000 0.320 133 F C -0.509 175.065 175.800 -0.377 0.000 1.069 133 F CA -0.972 56.730 58.000 -0.497 0.000 0.953 133 F CB 1.339 39.843 39.000 -0.828 0.000 1.322 133 F HN 0.246 nan 8.300 nan 0.000 0.479 134 L N 2.702 123.963 121.223 0.064 0.000 2.322 134 L HA 0.438 4.781 4.340 0.005 0.000 0.281 134 L C -0.844 176.172 176.870 0.243 0.000 1.014 134 L CA -0.536 54.374 54.840 0.117 0.000 0.815 134 L CB 1.370 43.472 42.059 0.072 0.000 1.247 134 L HN 0.655 nan 8.230 nan 0.000 0.421 135 N N 4.543 123.422 118.700 0.299 0.000 2.415 135 N HA 0.092 4.835 4.740 0.005 0.000 0.246 135 N C 0.630 176.224 175.510 0.140 0.000 1.078 135 N CA -0.090 53.108 53.050 0.247 0.000 0.942 135 N CB 1.135 39.759 38.487 0.229 0.000 1.140 135 N HN 0.654 nan 8.380 nan 0.000 0.501 136 Q N 1.899 121.765 119.800 0.111 0.000 2.224 136 Q HA -0.109 4.234 4.340 0.005 0.000 0.203 136 Q C 0.248 176.281 176.000 0.055 0.000 0.970 136 Q CA 1.056 56.904 55.803 0.074 0.000 0.865 136 Q CB 0.301 29.076 28.738 0.063 0.000 0.922 136 Q HN 0.643 nan 8.270 nan 0.000 0.445 137 D N 0.625 121.056 120.400 0.052 0.000 2.097 137 D HA -0.118 4.525 4.640 0.005 0.000 0.197 137 D C 2.015 178.334 176.300 0.033 0.000 0.984 137 D CA 1.868 55.889 54.000 0.035 0.000 0.826 137 D CB -0.131 40.684 40.800 0.026 0.000 0.973 137 D HN 0.260 nan 8.370 nan 0.000 0.460 138 S N -1.161 114.564 115.700 0.042 0.000 2.503 138 S HA 0.304 4.777 4.470 0.005 0.000 0.215 138 S C 1.781 176.407 174.600 0.043 0.000 1.003 138 S CA 0.663 58.884 58.200 0.035 0.000 0.910 138 S CB 0.635 63.854 63.200 0.032 0.000 0.790 138 S HN 0.335 nan 8.310 nan 0.000 0.514 139 G N 1.254 110.087 108.800 0.056 0.000 2.153 139 G HA2 -0.255 3.708 3.960 0.005 0.000 0.252 139 G HA3 -0.255 3.708 3.960 0.005 0.000 0.252 139 G C -0.131 174.809 174.900 0.067 0.000 0.994 139 G CA 0.421 45.553 45.100 0.054 0.000 0.698 139 G HN 0.595 nan 8.290 nan 0.000 0.521 140 K N -0.344 120.112 120.400 0.093 0.000 2.156 140 K HA 0.663 4.986 4.320 0.005 0.000 0.254 140 K C 0.201 176.907 176.600 0.177 0.000 0.950 140 K CA -0.873 55.483 56.287 0.115 0.000 0.849 140 K CB 2.536 35.101 32.500 0.108 0.000 1.100 140 K HN 0.013 nan 8.250 nan 0.000 0.434 141 V N 2.668 122.677 119.914 0.159 0.000 2.837 141 V HA 0.409 4.532 4.120 0.005 0.000 0.310 141 V C -0.735 175.519 176.094 0.266 0.000 1.059 141 V CA -0.413 61.976 62.300 0.147 0.000 1.004 141 V CB 0.733 32.587 31.823 0.052 0.000 1.045 141 V HN 0.794 nan 8.190 nan 0.000 0.465 142 Y N -0.000 120.380 120.300 0.133 0.000 2.655 142 Y HA 0.800 5.353 4.550 0.005 0.000 0.336 142 Y C -0.627 175.347 175.900 0.123 0.000 1.154 142 Y CA -1.024 57.137 58.100 0.102 0.000 1.055 142 Y CB 1.680 40.174 38.460 0.058 0.000 1.295 142 Y HN 0.401 nan 8.280 nan 0.000 0.465 143 T N 1.899 116.554 114.554 0.168 0.000 2.863 143 T HA 0.593 4.946 4.350 0.005 0.000 0.285 143 T C -1.338 173.495 174.700 0.221 0.000 1.009 143 T CA -0.692 61.472 62.100 0.107 0.000 0.989 143 T CB 1.652 70.559 68.868 0.066 0.000 1.004 143 T HN 0.580 nan 8.240 nan 0.000 0.455 144 V N 3.712 123.775 119.914 0.248 0.000 2.357 144 V HA 0.367 4.490 4.120 0.005 0.000 0.284 144 V C -0.093 176.094 176.094 0.156 0.000 1.018 144 V CA -0.743 61.693 62.300 0.226 0.000 0.841 144 V CB 1.515 33.504 31.823 0.277 0.000 0.991 144 V HN 0.711 nan 8.190 nan 0.000 0.437 145 V N 7.013 126.997 119.914 0.116 0.000 2.432 145 V HA 0.410 4.533 4.120 0.005 0.000 0.275 145 V C 0.015 176.165 176.094 0.093 0.000 1.043 145 V CA -0.334 62.032 62.300 0.111 0.000 0.925 145 V CB 1.314 33.197 31.823 0.099 0.000 0.985 145 V HN 0.607 nan 8.190 nan 0.000 0.466 146 L N 4.886 126.161 121.223 0.086 0.000 2.307 146 L HA 0.663 5.006 4.340 0.005 0.000 0.284 146 L C -0.129 176.777 176.870 0.060 0.000 1.023 146 L CA -0.268 54.553 54.840 -0.031 0.000 0.810 146 L CB 1.740 43.648 42.059 -0.253 0.000 1.231 146 L HN 0.684 nan 8.230 nan 0.000 0.423 147 E N 2.375 122.621 120.200 0.076 0.000 2.241 147 E HA 0.445 4.798 4.350 0.005 0.000 0.263 147 E C -1.157 175.572 176.600 0.215 0.000 0.882 147 E CA -0.469 56.071 56.400 0.234 0.000 0.769 147 E CB 1.768 31.636 29.700 0.279 0.000 1.185 147 E HN 0.627 nan 8.360 nan 0.000 0.415 148 S N 2.988 118.888 115.700 0.333 0.000 2.621 148 S HA 0.737 5.210 4.470 0.005 0.000 0.302 148 S C -0.822 174.005 174.600 0.377 0.000 1.093 148 S CA -0.675 57.708 58.200 0.305 0.000 1.017 148 S CB 0.901 64.312 63.200 0.352 0.000 1.077 148 S HN 0.551 nan 8.310 nan 0.000 0.517 149 Y N -1.755 118.636 120.300 0.152 0.000 2.615 149 Y HA 0.837 5.391 4.550 0.006 0.000 0.341 149 Y C -0.633 174.931 175.900 -0.559 0.000 1.089 149 Y CA -0.960 56.989 58.100 -0.252 0.000 1.049 149 Y CB 1.349 39.611 38.460 -0.330 0.000 1.296 149 Y HN 0.752 nan 8.280 nan 0.000 0.470 150 T N 1.633 115.734 114.554 -0.755 0.000 2.893 150 T HA 0.731 5.084 4.350 0.005 0.000 0.293 150 T C -2.131 172.398 174.700 -0.285 0.000 1.027 150 T CA -0.542 61.164 62.100 -0.656 0.000 0.988 150 T CB 1.359 69.572 68.868 -1.092 0.000 1.043 150 T HN 1.099 nan 8.240 nan 0.000 0.461 151 V N 3.566 123.452 119.914 -0.046 0.000 2.969 151 V HA 0.441 4.564 4.120 0.005 0.000 0.304 151 V C -1.472 174.654 176.094 0.052 0.000 1.192 151 V CA -0.898 61.443 62.300 0.068 0.000 0.962 151 V CB 2.424 34.398 31.823 0.251 0.000 1.045 151 V HN 1.001 nan 8.190 nan 0.000 0.428 152 D N 4.254 124.683 120.400 0.049 0.000 2.424 152 D HA 0.328 4.971 4.640 0.005 0.000 0.244 152 D C 0.186 176.520 176.300 0.058 0.000 1.134 152 D CA 0.555 54.579 54.000 0.040 0.000 0.881 152 D CB 0.899 41.719 40.800 0.033 0.000 1.191 152 D HN 0.477 nan 8.370 nan 0.000 0.445 153 I N 4.786 125.384 120.570 0.047 0.000 2.436 153 I HA 0.108 4.281 4.170 0.005 0.000 0.289 153 I C -1.714 174.425 176.117 0.036 0.000 1.083 153 I CA -1.492 59.837 61.300 0.049 0.000 1.372 153 I CB 0.414 38.438 38.000 0.040 0.000 1.408 153 I HN 0.130 nan 8.210 nan 0.000 0.516 154 P HA 0.148 nan 4.420 nan 0.000 0.274 154 P C -0.739 176.569 177.300 0.013 0.000 1.237 154 P CA -0.528 62.586 63.100 0.023 0.000 0.793 154 P CB 0.528 32.239 31.700 0.017 0.000 0.977 155 E N 0.246 120.452 120.200 0.010 0.000 2.366 155 E HA 0.305 4.658 4.350 0.005 0.000 0.266 155 E C 1.006 177.605 176.600 -0.002 0.000 1.015 155 E CA 0.727 57.130 56.400 0.005 0.000 0.906 155 E CB -0.207 29.496 29.700 0.005 0.000 0.979 155 E HN 0.812 nan 8.360 nan 0.000 0.443 156 G N 3.596 112.393 108.800 -0.004 0.000 2.259 156 G HA2 -0.218 3.745 3.960 0.005 0.000 0.217 156 G HA3 -0.218 3.745 3.960 0.005 0.000 0.217 156 G C 0.286 175.178 174.900 -0.013 0.000 1.001 156 G CA -0.477 44.617 45.100 -0.011 0.000 0.627 156 G HN 0.523 nan 8.290 nan 0.000 0.501 157 N N 0.504 119.199 118.700 -0.009 0.000 2.482 157 N HA 0.559 5.302 4.740 0.005 0.000 0.279 157 N C -0.561 174.954 175.510 0.008 0.000 1.182 157 N CA 0.108 53.154 53.050 -0.006 0.000 0.969 157 N CB 1.275 39.757 38.487 -0.008 0.000 1.201 157 N HN 0.122 nan 8.380 nan 0.000 0.523 158 T N 0.334 114.896 114.554 0.013 0.000 2.907 158 T HA 0.059 4.412 4.350 0.005 0.000 0.284 158 T C 1.455 176.178 174.700 0.037 0.000 1.004 158 T CA -0.416 61.697 62.100 0.022 0.000 1.063 158 T CB 1.593 70.472 68.868 0.020 0.000 0.992 158 T HN 0.533 nan 8.240 nan 0.000 0.483 159 E N 1.489 121.712 120.200 0.039 0.000 2.077 159 E HA -0.196 4.157 4.350 0.005 0.000 0.193 159 E C 1.319 177.959 176.600 0.066 0.000 0.989 159 E CA 1.554 57.985 56.400 0.052 0.000 0.800 159 E CB 0.148 29.872 29.700 0.040 0.000 0.746 159 E HN 0.581 nan 8.360 nan 0.000 0.452 160 E N 0.838 121.070 120.200 0.053 0.000 2.077 160 E HA -0.165 4.188 4.350 0.005 0.000 0.193 160 E C 1.742 178.388 176.600 0.075 0.000 0.989 160 E CA 1.479 57.914 56.400 0.058 0.000 0.800 160 E CB -0.085 29.641 29.700 0.043 0.000 0.746 160 E HN 0.328 nan 8.360 nan 0.000 0.452 161 D N -0.624 119.817 120.400 0.067 0.000 2.144 161 D HA -0.116 4.527 4.640 0.005 0.000 0.200 161 D C 2.109 178.484 176.300 0.125 0.000 0.978 161 D CA 1.878 55.924 54.000 0.077 0.000 0.833 161 D CB -0.625 40.199 40.800 0.039 0.000 0.961 161 D HN 0.352 nan 8.370 nan 0.000 0.470 162 T N -0.966 113.661 114.554 0.122 0.000 2.821 162 T HA -0.143 4.210 4.350 0.005 0.000 0.267 162 T C 1.868 176.707 174.700 0.233 0.000 1.046 162 T CA 1.277 63.486 62.100 0.181 0.000 1.139 162 T CB -0.056 68.899 68.868 0.145 0.000 0.871 162 T HN 0.041 nan 8.240 nan 0.000 0.454 163 K N 0.323 120.842 120.400 0.197 0.000 2.026 163 K HA -0.020 4.303 4.320 0.005 0.000 0.208 163 K C 2.538 179.257 176.600 0.198 0.000 1.048 163 K CA 1.405 57.830 56.287 0.229 0.000 0.929 163 K CB -0.357 32.239 32.500 0.160 0.000 0.713 163 K HN 0.423 nan 8.250 nan 0.000 0.439 164 M N 0.156 119.851 119.600 0.159 0.000 2.108 164 M HA -0.206 4.277 4.480 0.005 0.000 0.261 164 M C 1.953 178.345 176.300 0.154 0.000 1.066 164 M CA 1.715 57.097 55.300 0.138 0.000 1.107 164 M CB -0.234 32.438 32.600 0.119 0.000 1.356 164 M HN 0.235 nan 8.290 nan 0.000 0.406 165 F N 0.200 120.173 119.950 0.037 0.000 2.075 165 F HA -0.162 4.368 4.527 0.005 0.000 0.297 165 F C 1.827 177.622 175.800 -0.008 0.000 1.113 165 F CA 1.815 59.818 58.000 0.004 0.000 1.218 165 F CB -0.794 38.194 39.000 -0.020 0.000 0.984 165 F HN -0.066 nan 8.300 nan 0.000 0.472 166 V N 0.573 120.347 119.914 -0.233 0.000 2.358 166 V HA -0.256 3.867 4.120 0.005 0.000 0.246 166 V C 2.093 178.029 176.094 -0.264 0.000 1.047 166 V CA 2.078 64.108 62.300 -0.451 0.000 1.035 166 V CB -0.818 30.719 31.823 -0.476 0.000 0.658 166 V HN 0.250 nan 8.190 nan 0.000 0.452 167 D N 0.102 120.514 120.400 0.019 0.000 2.149 167 D HA -0.136 4.507 4.640 0.005 0.000 0.198 167 D C 2.300 178.617 176.300 0.029 0.000 0.990 167 D CA 1.806 55.883 54.000 0.127 0.000 0.839 167 D CB -0.363 40.533 40.800 0.159 0.000 0.948 167 D HN 0.388 nan 8.370 nan 0.000 0.460 168 T N 0.458 114.989 114.554 -0.037 0.000 2.737 168 T HA -0.116 4.237 4.350 0.005 0.000 0.265 168 T C 2.257 176.926 174.700 -0.053 0.000 1.038 168 T CA 1.680 63.763 62.100 -0.027 0.000 1.144 168 T CB -0.296 68.562 68.868 -0.017 0.000 0.866 168 T HN 0.167 nan 8.240 nan 0.000 0.434 169 V N 1.734 121.535 119.914 -0.188 0.000 2.307 169 V HA -0.126 3.997 4.120 0.005 0.000 0.245 169 V C 2.675 178.761 176.094 -0.013 0.000 1.045 169 V CA 1.751 63.969 62.300 -0.138 0.000 1.024 169 V CB -1.697 29.911 31.823 -0.357 0.000 0.651 169 V HN 0.435 nan 8.190 nan 0.000 0.449 170 V N -0.823 119.075 119.914 -0.027 0.000 2.343 170 V HA -0.194 3.929 4.120 0.005 0.000 0.247 170 V C 2.685 178.860 176.094 0.134 0.000 1.051 170 V CA 2.574 64.928 62.300 0.090 0.000 1.036 170 V CB -1.314 30.594 31.823 0.141 0.000 0.654 170 V HN 0.566 nan 8.190 nan 0.000 0.451 171 K N 0.986 121.451 120.400 0.108 0.000 2.057 171 K HA -0.027 4.296 4.320 0.005 0.000 0.207 171 K C 1.964 178.639 176.600 0.125 0.000 1.049 171 K CA 1.877 58.230 56.287 0.110 0.000 0.931 171 K CB -0.898 31.652 32.500 0.084 0.000 0.714 171 K HN 0.596 nan 8.250 nan 0.000 0.440 172 L N 0.682 121.980 121.223 0.125 0.000 2.083 172 L HA -0.196 4.147 4.340 0.005 0.000 0.209 172 L C 1.917 178.960 176.870 0.288 0.000 1.083 172 L CA 1.171 56.115 54.840 0.173 0.000 0.752 172 L CB -0.553 41.568 42.059 0.104 0.000 0.899 172 L HN 0.240 nan 8.230 nan 0.000 0.433 173 N N 0.157 119.016 118.700 0.264 0.000 2.120 173 N HA -0.133 4.610 4.740 0.005 0.000 0.188 173 N C 1.915 177.602 175.510 0.295 0.000 1.024 173 N CA 1.239 54.443 53.050 0.256 0.000 0.852 173 N CB -0.344 38.271 38.487 0.214 0.000 1.003 173 N HN 0.289 nan 8.380 nan 0.000 0.424 174 L N 0.905 122.268 121.223 0.233 0.000 2.141 174 L HA -0.127 4.216 4.340 0.005 0.000 0.209 174 L C 2.218 179.160 176.870 0.119 0.000 1.094 174 L CA 0.975 55.912 54.840 0.162 0.000 0.763 174 L CB -0.406 41.736 42.059 0.137 0.000 0.908 174 L HN 0.190 nan 8.230 nan 0.000 0.437 175 Q N 0.054 119.934 119.800 0.133 0.000 2.119 175 Q HA -0.222 4.121 4.340 0.005 0.000 0.201 175 Q C 2.221 178.289 176.000 0.113 0.000 0.972 175 Q CA 1.321 57.191 55.803 0.112 0.000 0.847 175 Q CB -0.004 28.802 28.738 0.113 0.000 0.903 175 Q HN 0.374 nan 8.270 nan 0.000 0.433 176 K N 0.628 121.113 120.400 0.143 0.000 2.103 176 K HA -0.151 4.172 4.320 0.005 0.000 0.204 176 K C 2.036 178.684 176.600 0.080 0.000 1.052 176 K CA 0.592 56.934 56.287 0.092 0.000 0.945 176 K CB -0.051 32.430 32.500 -0.031 0.000 0.722 176 K HN 0.093 nan 8.250 nan 0.000 0.443 177 L N 0.822 122.102 121.223 0.095 0.000 2.043 177 L HA -0.104 4.239 4.340 0.005 0.000 0.212 177 L C 2.064 178.914 176.870 -0.034 0.000 1.075 177 L CA 2.411 57.218 54.840 -0.054 0.000 0.752 177 L CB -0.987 40.909 42.059 -0.271 0.000 0.891 177 L HN 0.268 nan 8.230 nan 0.000 0.432 178 G N -1.228 107.578 108.800 0.010 0.000 2.418 178 G HA2 -0.180 3.783 3.960 0.005 0.000 0.217 178 G HA3 -0.180 3.783 3.960 0.005 0.000 0.217 178 G C 1.516 176.438 174.900 0.036 0.000 1.158 178 G CA 0.989 46.104 45.100 0.024 0.000 0.771 178 G HN 0.340 nan 8.290 nan 0.000 0.545 179 V N 1.725 121.666 119.914 0.044 0.000 2.255 179 V HA -0.177 3.946 4.120 0.005 0.000 0.247 179 V C 3.364 179.475 176.094 0.029 0.000 1.051 179 V CA 2.124 64.449 62.300 0.042 0.000 1.018 179 V CB -1.040 30.812 31.823 0.048 0.000 0.641 179 V HN 0.482 nan 8.190 nan 0.000 0.445 180 A N 0.088 122.921 122.820 0.022 0.000 1.892 180 A HA -0.230 4.093 4.320 0.005 0.000 0.218 180 A C 2.413 179.996 177.584 -0.002 0.000 1.188 180 A CA 2.601 54.644 52.037 0.011 0.000 0.631 180 A CB -0.942 18.068 19.000 0.017 0.000 0.822 180 A HN 0.625 nan 8.150 nan 0.000 0.447 181 A N -0.767 122.051 122.820 -0.004 0.000 1.930 181 A HA -0.047 4.276 4.320 0.005 0.000 0.217 181 A C 2.360 179.955 177.584 0.018 0.000 1.175 181 A CA 2.384 54.421 52.037 -0.000 0.000 0.627 181 A CB -1.136 17.864 19.000 -0.000 0.000 0.815 181 A HN 0.814 nan 8.150 nan 0.000 0.443 182 T N -5.025 109.548 114.554 0.032 0.000 3.054 182 T HA 0.158 4.511 4.350 0.005 0.000 0.259 182 T C 1.445 176.163 174.700 0.030 0.000 1.092 182 T CA 1.451 63.579 62.100 0.048 0.000 1.121 182 T CB 0.213 69.125 68.868 0.072 0.000 0.912 182 T HN 0.217 nan 8.240 nan 0.000 0.489 183 S N -0.176 115.534 115.700 0.017 0.000 2.648 183 S HA 0.633 5.106 4.470 0.005 0.000 0.270 183 S C 0.612 175.211 174.600 -0.003 0.000 1.082 183 S CA -0.069 58.138 58.200 0.011 0.000 1.116 183 S CB 0.681 63.892 63.200 0.018 0.000 1.040 183 S HN 0.776 nan 8.310 nan 0.000 0.572 184 A N 2.781 125.593 122.820 -0.012 0.000 2.294 184 A HA 0.777 5.100 4.320 0.005 0.000 0.330 184 A C -2.752 174.785 177.584 -0.079 0.000 1.133 184 A CA -1.660 50.360 52.037 -0.029 0.000 0.836 184 A CB -0.234 18.757 19.000 -0.014 0.000 1.190 184 A HN 0.115 nan 8.150 nan 0.000 0.492 185 P HA 0.165 nan 4.420 nan 0.000 0.266 185 P C -0.305 176.745 177.300 -0.416 0.000 1.195 185 P CA 0.282 63.225 63.100 -0.261 0.000 0.768 185 P CB 0.201 31.724 31.700 -0.296 0.000 0.838 186 M N 2.778 122.176 119.600 -0.337 0.000 2.248 186 M HA 0.155 4.639 4.480 0.005 0.000 0.337 186 M C 0.505 176.558 176.300 -0.412 0.000 1.121 186 M CA 0.911 56.057 55.300 -0.255 0.000 1.155 186 M CB 0.080 32.610 32.600 -0.116 0.000 1.514 186 M HN 0.461 nan 8.290 nan 0.000 0.452 187 H N 0.000 119.066 119.070 -0.006 0.000 2.539 187 H HA 0.000 4.559 4.556 0.005 0.000 0.296 187 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 187 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496