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 2zjq_1_S DATA FIRST_RESID 1 DATA SEQUENCE MELTAKPRTP KQKLDESMIA AVAYNKENNV SFALDRKAFD RAFRQQSTTG DATA SEQUENCE LFDITVEGGE TFPALVKAVQ MDKRKRAPIH VDFYMVTYGE PVEVSVPVHT DATA SEQUENCE TGRSQGEVQG GLVDIVVHNL QIVAPGPRRI PQELVVDVTK MNIGDHITAG DATA SEQUENCE DIKLPEGCTL AADPELTVVS VLPPR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.451 55.300 0.251 0.000 0.988 1 M CB 0.000 32.817 32.600 0.362 0.000 1.302 2 E N 1.840 122.074 120.200 0.056 0.000 2.496 2 E HA 0.185 4.535 4.350 -0.000 0.000 0.202 2 E C -0.045 176.543 176.600 -0.020 0.000 1.021 2 E CA -0.585 55.818 56.400 0.004 0.000 1.015 2 E CB 0.599 30.306 29.700 0.012 0.000 1.102 2 E HN 0.561 nan 8.360 nan 0.000 0.452 3 L N 1.019 122.215 121.223 -0.045 0.000 2.781 3 L HA -0.173 4.167 4.340 -0.000 0.000 0.308 3 L C 0.698 177.565 176.870 -0.004 0.000 1.240 3 L CA 1.366 56.178 54.840 -0.046 0.000 0.873 3 L CB 0.351 42.325 42.059 -0.142 0.000 1.144 3 L HN 0.186 nan 8.230 nan 0.000 0.505 4 T N 1.740 116.309 114.554 0.025 0.000 3.330 4 T HA 0.641 4.991 4.350 -0.000 0.000 0.240 4 T C 0.971 175.700 174.700 0.048 0.000 0.988 4 T CA 0.313 62.431 62.100 0.031 0.000 1.253 4 T CB -0.742 68.135 68.868 0.015 0.000 1.163 4 T HN 1.029 nan 8.240 nan 0.000 0.382 5 A N 2.610 125.454 122.820 0.039 0.000 2.275 5 A HA 0.549 4.869 4.320 -0.000 0.000 0.276 5 A C 0.442 178.058 177.584 0.052 0.000 1.232 5 A CA 0.394 52.451 52.037 0.033 0.000 0.814 5 A CB -0.123 18.892 19.000 0.026 0.000 1.145 5 A HN 0.901 nan 8.150 nan 0.000 0.508 6 K N -1.932 118.483 120.400 0.026 0.000 3.496 6 K HA 0.131 4.450 4.320 -0.000 0.000 0.135 6 K C -3.334 173.253 176.600 -0.020 0.000 1.127 6 K CA -0.669 55.625 56.287 0.012 0.000 0.813 6 K CB -0.421 32.056 32.500 -0.038 0.000 0.831 6 K HN 0.526 nan 8.250 nan 0.000 0.389 7 P HA 0.368 nan 4.420 nan 0.000 0.285 7 P C -0.007 177.289 177.300 -0.007 0.000 1.285 7 P CA -0.668 62.425 63.100 -0.012 0.000 0.854 7 P CB 1.564 33.260 31.700 -0.006 0.000 1.180 8 R N -0.787 119.705 120.500 -0.013 0.000 2.193 8 R HA 0.022 4.362 4.340 -0.000 0.000 0.229 8 R C 0.480 176.777 176.300 -0.006 0.000 1.110 8 R CA 1.126 57.219 56.100 -0.012 0.000 0.988 8 R CB -0.633 29.657 30.300 -0.016 0.000 0.871 8 R HN 0.606 nan 8.270 nan 0.000 0.458 9 T N 0.365 114.917 114.554 -0.003 0.000 2.817 9 T HA 0.245 4.595 4.350 -0.000 0.000 0.293 9 T C -2.008 172.697 174.700 0.008 0.000 0.964 9 T CA -1.519 60.582 62.100 0.001 0.000 1.085 9 T CB 2.002 70.870 68.868 0.000 0.000 0.921 9 T HN 0.030 nan 8.240 nan 0.000 0.502 10 P HA 0.316 nan 4.420 nan 0.000 0.310 10 P C 0.940 178.251 177.300 0.017 0.000 1.351 10 P CA -0.254 62.857 63.100 0.018 0.000 1.116 10 P CB 0.620 32.333 31.700 0.023 0.000 1.589 11 K N 2.108 122.516 120.400 0.013 0.000 2.032 11 K HA -0.182 4.138 4.320 -0.000 0.000 0.218 11 K C 1.460 178.069 176.600 0.014 0.000 1.054 11 K CA 1.843 58.137 56.287 0.012 0.000 0.941 11 K CB -1.209 31.296 32.500 0.009 0.000 0.720 11 K HN 0.168 nan 8.250 nan 0.000 0.449 12 Q N 0.290 120.098 119.800 0.014 0.000 2.271 12 Q HA -0.034 4.306 4.340 -0.000 0.000 0.206 12 Q C 0.042 176.053 176.000 0.019 0.000 0.860 12 Q CA 0.657 56.469 55.803 0.015 0.000 0.991 12 Q CB -0.150 28.595 28.738 0.012 0.000 1.232 12 Q HN 0.470 nan 8.270 nan 0.000 0.410 13 K N -3.211 117.202 120.400 0.022 0.000 2.256 13 K HA 0.019 4.339 4.320 -0.000 0.000 0.130 13 K C 0.997 177.615 176.600 0.029 0.000 2.157 13 K CA -0.354 55.949 56.287 0.027 0.000 1.240 13 K CB -0.564 31.954 32.500 0.031 0.000 2.378 13 K HN 0.001 nan 8.250 nan 0.000 0.491 14 L N 1.702 122.941 121.223 0.027 0.000 2.261 14 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 14 L C 0.846 177.732 176.870 0.026 0.000 1.114 14 L CA 1.852 56.708 54.840 0.027 0.000 0.777 14 L CB -0.420 41.653 42.059 0.023 0.000 0.910 14 L HN 0.336 nan 8.230 nan 0.000 0.440 15 D N -1.309 119.105 120.400 0.023 0.000 2.566 15 D HA -0.017 4.623 4.640 -0.000 0.000 0.253 15 D C 0.441 176.755 176.300 0.023 0.000 0.992 15 D CA 0.292 54.304 54.000 0.021 0.000 0.940 15 D CB 0.191 41.001 40.800 0.017 0.000 1.095 15 D HN 0.077 nan 8.370 nan 0.000 0.480 16 E N 1.186 121.400 120.200 0.023 0.000 2.220 16 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 16 E C -0.338 176.281 176.600 0.031 0.000 1.099 16 E CA -0.185 56.230 56.400 0.025 0.000 0.907 16 E CB 0.463 30.177 29.700 0.023 0.000 1.022 16 E HN 0.050 nan 8.360 nan 0.000 0.428 17 S N 4.756 120.476 115.700 0.033 0.000 3.350 17 S HA -0.086 4.384 4.470 -0.000 0.000 0.391 17 S C 0.145 174.774 174.600 0.048 0.000 0.887 17 S CA 0.185 58.409 58.200 0.041 0.000 2.009 17 S CB -0.570 62.653 63.200 0.039 0.000 1.135 17 S HN 0.340 nan 8.310 nan 0.000 0.653 18 M N 3.040 122.671 119.600 0.052 0.000 2.413 18 M HA 0.466 4.946 4.480 -0.000 0.000 0.287 18 M C -0.338 175.998 176.300 0.059 0.000 1.186 18 M CA -0.791 54.542 55.300 0.055 0.000 0.927 18 M CB 1.658 34.284 32.600 0.043 0.000 1.715 18 M HN 0.268 nan 8.290 nan 0.000 0.478 19 I N 1.265 121.870 120.570 0.058 0.000 4.062 19 I HA 0.808 4.978 4.170 -0.000 0.000 0.202 19 I C 0.504 176.637 176.117 0.027 0.000 1.549 19 I CA -0.564 60.759 61.300 0.039 0.000 0.826 19 I CB 0.341 38.333 38.000 -0.013 0.000 1.835 19 I HN 0.817 nan 8.210 nan 0.000 0.851 20 A N 0.102 122.927 122.820 0.007 0.000 2.411 20 A HA 0.689 5.009 4.320 -0.000 0.000 0.303 20 A C -0.776 176.868 177.584 0.101 0.000 1.038 20 A CA -0.055 52.027 52.037 0.074 0.000 1.011 20 A CB 0.050 19.127 19.000 0.129 0.000 1.505 20 A HN 0.843 nan 8.150 nan 0.000 0.380 21 A N 1.076 123.902 122.820 0.009 0.000 2.468 21 A HA 1.012 5.332 4.320 -0.000 0.000 0.270 21 A C -0.138 177.590 177.584 0.241 0.000 1.217 21 A CA -0.157 51.851 52.037 -0.047 0.000 0.908 21 A CB 1.229 20.161 19.000 -0.114 0.000 1.423 21 A HN 2.210 nan 8.150 nan 0.000 0.459 22 V N -3.788 116.298 119.914 0.287 0.000 2.777 22 V HA 0.866 4.986 4.120 -0.000 0.000 0.306 22 V C -0.442 175.877 176.094 0.377 0.000 1.112 22 V CA -0.200 62.427 62.300 0.545 0.000 0.917 22 V CB 0.819 32.941 31.823 0.498 0.000 1.018 22 V HN 1.967 nan 8.190 nan 0.000 0.426 23 A N 4.224 127.358 122.820 0.522 0.000 2.386 23 A HA 1.102 5.422 4.320 -0.000 0.000 0.311 23 A C -0.942 176.780 177.584 0.230 0.000 1.068 23 A CA -0.519 51.580 52.037 0.103 0.000 0.743 23 A CB 1.674 20.603 19.000 -0.117 0.000 1.258 23 A HN 2.074 nan 8.150 nan 0.000 0.429 24 Y N -0.328 120.050 120.300 0.130 0.000 2.989 24 Y HA 0.684 5.234 4.550 -0.000 0.000 0.301 24 Y C 0.113 175.855 175.900 -0.263 0.000 1.694 24 Y CA -0.378 57.715 58.100 -0.012 0.000 1.088 24 Y CB 0.477 38.953 38.460 0.027 0.000 2.191 24 Y HN 0.585 nan 8.280 nan 0.000 0.409 25 N N -0.905 117.857 118.700 0.103 0.000 2.425 25 N HA 0.081 4.821 4.740 -0.000 0.000 0.317 25 N C 0.246 175.755 175.510 -0.002 0.000 0.662 25 N CA 0.677 53.599 53.050 -0.213 0.000 0.791 25 N CB 0.761 39.100 38.487 -0.247 0.000 2.252 25 N HN 0.845 nan 8.380 nan 0.000 1.331 26 K N -1.094 119.310 120.400 0.006 0.000 1.130 26 K HA 0.080 4.400 4.320 -0.000 0.000 0.075 26 K C 0.111 176.700 176.600 -0.019 0.000 2.356 26 K CA 0.375 56.662 56.287 -0.001 0.000 0.970 26 K CB -0.634 31.876 32.500 0.016 0.000 2.609 26 K HN 0.015 nan 8.250 nan 0.000 0.319 27 E N 1.439 121.620 120.200 -0.032 0.000 2.038 27 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 27 E C -0.245 176.336 176.600 -0.032 0.000 0.967 27 E CA 0.861 57.237 56.400 -0.041 0.000 0.816 27 E CB 0.058 29.716 29.700 -0.069 0.000 0.784 27 E HN 0.443 nan 8.360 nan 0.000 0.456 28 N N 1.349 120.028 118.700 -0.036 0.000 2.372 28 N HA 0.170 4.910 4.740 -0.000 0.000 0.291 28 N C -1.063 174.480 175.510 0.055 0.000 1.024 28 N CA -0.331 52.715 53.050 -0.007 0.000 0.873 28 N CB 1.000 39.473 38.487 -0.024 0.000 1.206 28 N HN -0.060 nan 8.380 nan 0.000 0.486 29 N N 1.555 120.283 118.700 0.046 0.000 2.918 29 N HA 0.139 4.879 4.740 -0.000 0.000 0.270 29 N C -0.543 174.947 175.510 -0.033 0.000 1.536 29 N CA -0.258 52.854 53.050 0.102 0.000 0.877 29 N CB 1.486 39.991 38.487 0.029 0.000 1.190 29 N HN 0.316 nan 8.380 nan 0.000 0.492 30 V N 0.841 120.682 119.914 -0.121 0.000 2.655 30 V HA 0.002 4.122 4.120 -0.000 0.000 0.300 30 V C 1.292 176.775 176.094 -1.017 0.000 1.044 30 V CA 0.048 62.048 62.300 -0.500 0.000 1.095 30 V CB 1.190 32.714 31.823 -0.499 0.000 0.952 30 V HN 0.417 nan 8.190 nan 0.000 0.485 31 S N 3.580 118.877 115.700 -0.672 0.000 2.579 31 S HA 0.551 5.021 4.470 -0.000 0.000 0.275 31 S C -0.649 173.468 174.600 -0.804 0.000 1.345 31 S CA -0.041 57.859 58.200 -0.500 0.000 1.031 31 S CB 0.040 63.102 63.200 -0.230 0.000 0.892 31 S HN 0.431 nan 8.310 nan 0.000 0.529 32 F N 0.288 120.249 119.950 0.018 0.000 2.824 32 F HA 0.746 5.273 4.527 -0.000 0.000 0.330 32 F C -0.145 175.642 175.800 -0.021 0.000 1.175 32 F CA -0.728 57.258 58.000 -0.023 0.000 0.974 32 F CB 1.843 40.799 39.000 -0.073 0.000 1.430 32 F HN 0.649 nan 8.300 nan 0.000 0.507 33 A N 1.936 124.887 122.820 0.218 0.000 1.476 33 A HA 0.474 4.794 4.320 -0.000 0.000 0.244 33 A C -1.544 176.060 177.584 0.034 0.000 1.127 33 A CA -0.742 51.349 52.037 0.090 0.000 0.900 33 A CB -0.663 18.383 19.000 0.076 0.000 0.969 33 A HN 0.726 nan 8.150 nan 0.000 0.390 34 L N -0.419 120.789 121.223 -0.024 0.000 2.770 34 L HA 0.863 5.203 4.340 -0.000 0.000 0.229 34 L C 0.484 177.365 176.870 0.019 0.000 1.173 34 L CA -0.514 54.308 54.840 -0.031 0.000 0.871 34 L CB 0.033 42.040 42.059 -0.087 0.000 1.682 34 L HN 0.550 nan 8.230 nan 0.000 0.523 35 D N -0.781 119.648 120.400 0.048 0.000 2.225 35 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 35 D C 0.598 176.964 176.300 0.110 0.000 1.052 35 D CA -0.523 53.519 54.000 0.068 0.000 0.909 35 D CB 1.804 42.642 40.800 0.065 0.000 1.186 35 D HN 0.642 nan 8.370 nan 0.000 0.431 36 R N 2.954 123.514 120.500 0.099 0.000 2.277 36 R HA -0.199 4.141 4.340 -0.000 0.000 0.199 36 R C 1.959 178.345 176.300 0.142 0.000 1.020 36 R CA 1.675 57.852 56.100 0.128 0.000 0.911 36 R CB -0.439 29.915 30.300 0.090 0.000 0.725 36 R HN 0.608 nan 8.270 nan 0.000 0.483 37 K N -0.384 120.071 120.400 0.092 0.000 2.162 37 K HA -0.336 3.984 4.320 -0.000 0.000 0.219 37 K C 1.839 178.475 176.600 0.060 0.000 1.038 37 K CA 2.694 59.020 56.287 0.065 0.000 0.946 37 K CB -0.493 32.034 32.500 0.044 0.000 0.783 37 K HN 0.484 nan 8.250 nan 0.000 0.470 38 A N 0.287 123.155 122.820 0.081 0.000 1.841 38 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 38 A C 2.066 179.694 177.584 0.073 0.000 1.199 38 A CA 1.720 53.799 52.037 0.069 0.000 0.621 38 A CB -0.995 18.059 19.000 0.091 0.000 0.835 38 A HN 0.591 nan 8.150 nan 0.000 0.445 39 F N 1.454 121.424 119.950 0.034 0.000 2.333 39 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 39 F C 1.326 177.173 175.800 0.079 0.000 1.083 39 F CA 1.708 59.751 58.000 0.071 0.000 1.395 39 F CB -0.193 38.876 39.000 0.115 0.000 1.056 39 F HN 0.262 nan 8.300 nan 0.000 0.529 40 D N 0.116 120.519 120.400 0.005 0.000 2.144 40 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 40 D C 2.221 178.447 176.300 -0.123 0.000 0.978 40 D CA 1.300 55.272 54.000 -0.046 0.000 0.833 40 D CB -0.395 40.431 40.800 0.044 0.000 0.961 40 D HN 0.353 nan 8.370 nan 0.000 0.470 41 R N 0.121 120.556 120.500 -0.109 0.000 2.223 41 R HA 0.234 4.574 4.340 -0.000 0.000 0.198 41 R C 1.766 177.953 176.300 -0.189 0.000 0.984 41 R CA 0.647 56.673 56.100 -0.123 0.000 1.018 41 R CB 0.161 30.413 30.300 -0.079 0.000 0.945 41 R HN 0.086 nan 8.270 nan 0.000 0.479 42 A N 1.086 123.766 122.820 -0.233 0.000 1.824 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 42 A C 1.759 179.151 177.584 -0.321 0.000 1.244 42 A CA 1.025 52.880 52.037 -0.302 0.000 0.604 42 A CB -1.144 17.684 19.000 -0.286 0.000 0.900 42 A HN 0.437 nan 8.150 nan 0.000 0.455 43 F N 1.422 120.996 119.950 -0.625 0.000 2.135 43 F HA -0.308 4.219 4.527 -0.000 0.000 0.300 43 F C 2.253 177.846 175.800 -0.346 0.000 1.074 43 F CA 2.265 59.925 58.000 -0.566 0.000 1.262 43 F CB -0.513 37.888 39.000 -0.999 0.000 1.013 43 F HN 0.340 nan 8.300 nan 0.000 0.489 44 R N -0.060 120.104 120.500 -0.559 0.000 2.112 44 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 44 R C 2.226 178.261 176.300 -0.441 0.000 1.137 44 R CA 2.160 57.948 56.100 -0.520 0.000 0.944 44 R CB -0.264 29.860 30.300 -0.293 0.000 0.857 44 R HN 0.376 nan 8.270 nan 0.000 0.435 45 Q N 0.543 120.152 119.800 -0.319 0.000 1.858 45 Q HA -0.165 4.175 4.340 -0.000 0.000 0.224 45 Q C 2.152 178.022 176.000 -0.216 0.000 0.980 45 Q CA 1.555 57.223 55.803 -0.225 0.000 0.868 45 Q CB -0.838 27.796 28.738 -0.173 0.000 0.920 45 Q HN 0.508 nan 8.270 nan 0.000 0.427 46 Q N 0.832 120.532 119.800 -0.167 0.000 2.197 46 Q HA -0.118 4.222 4.340 -0.000 0.000 0.207 46 Q C 0.926 176.873 176.000 -0.088 0.000 0.984 46 Q CA 0.893 56.646 55.803 -0.084 0.000 0.869 46 Q CB -0.025 28.710 28.738 -0.003 0.000 0.906 46 Q HN 0.377 nan 8.270 nan 0.000 0.426 47 S N -0.547 115.012 115.700 -0.235 0.000 3.160 47 S HA -0.228 4.242 4.470 -0.000 0.000 0.634 47 S C 0.392 175.149 174.600 0.262 0.000 2.861 47 S CA 1.154 59.209 58.200 -0.243 0.000 3.097 47 S CB -0.997 62.048 63.200 -0.259 0.000 0.331 47 S HN 0.650 nan 8.310 nan 0.000 1.767 48 T N 0.143 114.877 114.554 0.301 0.000 4.309 48 T HA 0.519 4.869 4.350 -0.000 0.000 0.242 48 T C 0.444 175.193 174.700 0.081 0.000 1.142 48 T CA 0.644 62.850 62.100 0.177 0.000 1.042 48 T CB -1.087 67.859 68.868 0.131 0.000 1.366 48 T HN 1.616 nan 8.240 nan 0.000 0.942 49 T N -2.583 112.013 114.554 0.070 0.000 5.326 49 T HA 0.327 4.677 4.350 -0.000 0.000 0.316 49 T C 0.130 174.859 174.700 0.048 0.000 0.909 49 T CA -0.516 61.610 62.100 0.042 0.000 0.520 49 T CB -0.744 68.133 68.868 0.015 0.000 0.562 49 T HN 0.817 nan 8.240 nan 0.000 0.254 50 G N 2.321 111.168 108.800 0.079 0.000 2.618 50 G HA2 0.573 4.533 3.960 -0.000 0.000 0.289 50 G HA3 0.573 4.533 3.960 -0.000 0.000 0.289 50 G C -0.352 174.644 174.900 0.161 0.000 1.493 50 G CA -0.918 44.242 45.100 0.100 0.000 1.133 50 G HN 0.652 nan 8.290 nan 0.000 0.578 51 L N 0.259 121.584 121.223 0.170 0.000 2.397 51 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 51 L C -0.387 176.678 176.870 0.325 0.000 1.148 51 L CA -0.726 54.244 54.840 0.216 0.000 0.825 51 L CB 0.833 42.984 42.059 0.152 0.000 1.117 51 L HN 0.274 nan 8.230 nan 0.000 0.456 52 F N -0.060 119.976 119.950 0.143 0.000 2.650 52 F HA 0.413 4.940 4.527 -0.000 0.000 0.320 52 F C -0.643 175.213 175.800 0.094 0.000 1.091 52 F CA -1.007 57.065 58.000 0.120 0.000 0.962 52 F CB 1.624 40.713 39.000 0.149 0.000 1.363 52 F HN 0.492 nan 8.300 nan 0.000 0.482 53 D N 3.678 123.537 120.400 -0.902 0.000 2.389 53 D HA 0.157 4.797 4.640 -0.000 0.000 0.263 53 D C 0.204 176.386 176.300 -0.197 0.000 1.255 53 D CA 0.990 54.640 54.000 -0.584 0.000 0.914 53 D CB 0.234 40.519 40.800 -0.858 0.000 1.116 53 D HN 0.342 nan 8.370 nan 0.000 0.502 54 I N 2.156 122.658 120.570 -0.114 0.000 3.004 54 I HA 0.002 4.171 4.170 -0.000 0.000 0.328 54 I C 0.263 176.264 176.117 -0.193 0.000 1.296 54 I CA -0.186 61.037 61.300 -0.128 0.000 1.005 54 I CB 0.061 37.997 38.000 -0.107 0.000 1.928 54 I HN 0.040 nan 8.210 nan 0.000 0.545 55 T N 2.569 117.024 114.554 -0.165 0.000 4.104 55 T HA 0.151 4.501 4.350 -0.000 0.000 0.285 55 T C 0.760 175.369 174.700 -0.152 0.000 1.346 55 T CA -0.203 61.789 62.100 -0.180 0.000 1.158 55 T CB -0.552 68.240 68.868 -0.126 0.000 1.290 55 T HN 0.075 nan 8.240 nan 0.000 0.975 56 V N 1.910 121.715 119.914 -0.181 0.000 3.083 56 V HA -0.044 4.076 4.120 -0.000 0.000 0.303 56 V C 1.176 177.227 176.094 -0.072 0.000 1.151 56 V CA -0.479 61.768 62.300 -0.088 0.000 1.275 56 V CB 0.086 31.912 31.823 0.005 0.000 0.950 56 V HN 0.734 nan 8.190 nan 0.000 0.506 57 E N 1.862 122.044 120.200 -0.031 0.000 2.708 57 E HA 0.159 4.509 4.350 -0.000 0.000 0.260 57 E C 1.210 177.785 176.600 -0.041 0.000 0.937 57 E CA 1.060 57.443 56.400 -0.028 0.000 0.953 57 E CB -0.249 29.446 29.700 -0.009 0.000 0.915 57 E HN 1.045 nan 8.360 nan 0.000 0.487 58 G N 2.621 111.395 108.800 -0.043 0.000 2.313 58 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 58 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 58 G C 0.612 175.474 174.900 -0.063 0.000 1.023 58 G CA -0.052 45.020 45.100 -0.046 0.000 0.626 58 G HN 1.636 nan 8.290 nan 0.000 0.503 59 G N -0.036 108.710 108.800 -0.091 0.000 2.894 59 G HA2 0.288 4.248 3.960 -0.000 0.000 0.263 59 G HA3 0.288 4.248 3.960 -0.000 0.000 0.263 59 G C -0.399 174.409 174.900 -0.154 0.000 1.013 59 G CA 0.599 45.635 45.100 -0.107 0.000 1.226 59 G HN 1.210 nan 8.290 nan 0.000 0.563 60 E N 0.864 120.907 120.200 -0.262 0.000 4.230 60 E HA 0.161 4.511 4.350 -0.000 0.000 0.218 60 E C 0.487 176.694 176.600 -0.655 0.000 1.140 60 E CA -0.509 55.635 56.400 -0.426 0.000 1.405 60 E CB 0.471 29.839 29.700 -0.553 0.000 1.193 60 E HN 0.514 nan 8.360 nan 0.000 0.423 61 T N 1.197 115.563 114.554 -0.314 0.000 2.720 61 T HA -0.136 4.214 4.350 -0.000 0.000 0.255 61 T C -0.162 174.525 174.700 -0.020 0.000 1.021 61 T CA 1.105 63.094 62.100 -0.186 0.000 1.145 61 T CB -0.028 68.794 68.868 -0.077 0.000 1.036 61 T HN 0.192 nan 8.240 nan 0.000 0.479 62 F N 4.615 124.533 119.950 -0.054 0.000 2.578 62 F HA 0.412 4.939 4.527 -0.000 0.000 0.311 62 F C -2.206 173.571 175.800 -0.037 0.000 1.094 62 F CA -2.717 55.261 58.000 -0.035 0.000 0.923 62 F CB 3.243 42.226 39.000 -0.028 0.000 1.230 62 F HN 0.320 nan 8.300 nan 0.000 0.450 63 P HA 0.534 nan 4.420 nan 0.000 0.304 63 P C -1.478 175.879 177.300 0.096 0.000 1.360 63 P CA -0.066 63.100 63.100 0.111 0.000 0.869 63 P CB 2.349 34.101 31.700 0.086 0.000 0.988 64 A N 3.481 126.385 122.820 0.140 0.000 2.583 64 A HA 0.864 5.184 4.320 -0.000 0.000 0.299 64 A C -1.945 175.756 177.584 0.196 0.000 1.258 64 A CA -0.553 51.572 52.037 0.147 0.000 0.682 64 A CB 0.963 20.064 19.000 0.167 0.000 1.332 64 A HN 0.471 nan 8.150 nan 0.000 0.485 65 L N -0.515 120.821 121.223 0.189 0.000 2.505 65 L HA 0.495 4.835 4.340 -0.000 0.000 0.259 65 L C -0.949 175.887 176.870 -0.056 0.000 0.952 65 L CA -0.319 54.588 54.840 0.112 0.000 0.840 65 L CB 1.962 44.097 42.059 0.127 0.000 1.358 65 L HN 0.512 nan 8.230 nan 0.000 0.409 66 V N 4.538 124.340 119.914 -0.187 0.000 2.420 66 V HA 0.047 4.167 4.120 -0.000 0.000 0.274 66 V C 1.075 177.039 176.094 -0.218 0.000 1.003 66 V CA 0.068 62.121 62.300 -0.412 0.000 1.092 66 V CB 0.306 31.919 31.823 -0.350 0.000 1.002 66 V HN 0.813 nan 8.190 nan 0.000 0.473 67 K N 5.338 125.605 120.400 -0.223 0.000 2.035 67 K HA 0.450 4.770 4.320 -0.000 0.000 0.213 67 K C 0.642 177.170 176.600 -0.120 0.000 1.027 67 K CA 1.112 57.332 56.287 -0.112 0.000 0.950 67 K CB -0.059 32.420 32.500 -0.034 0.000 0.790 67 K HN 0.736 nan 8.250 nan 0.000 0.448 68 A N -0.029 122.721 122.820 -0.118 0.000 2.384 68 A HA 0.698 5.018 4.320 -0.000 0.000 0.312 68 A C -1.397 176.089 177.584 -0.164 0.000 1.113 68 A CA -0.689 51.290 52.037 -0.097 0.000 0.779 68 A CB 1.832 20.823 19.000 -0.015 0.000 1.307 68 A HN 0.092 nan 8.150 nan 0.000 0.436 69 V N 0.722 120.555 119.914 -0.134 0.000 2.760 69 V HA 0.536 4.656 4.120 -0.000 0.000 0.309 69 V C -1.252 174.819 176.094 -0.038 0.000 1.077 69 V CA -0.803 61.407 62.300 -0.149 0.000 0.910 69 V CB 1.846 33.530 31.823 -0.232 0.000 1.008 69 V HN 0.819 nan 8.190 nan 0.000 0.424 70 Q N 5.089 124.890 119.800 0.002 0.000 2.363 70 Q HA 0.559 4.899 4.340 -0.000 0.000 0.265 70 Q C -0.596 175.441 176.000 0.063 0.000 1.032 70 Q CA -0.455 55.379 55.803 0.052 0.000 0.746 70 Q CB 2.036 30.828 28.738 0.091 0.000 1.237 70 Q HN 0.896 nan 8.270 nan 0.000 0.475 71 M N -0.583 119.052 119.600 0.058 0.000 2.471 71 M HA 0.556 5.036 4.480 -0.000 0.000 0.309 71 M C -0.146 176.186 176.300 0.053 0.000 1.186 71 M CA -0.696 54.643 55.300 0.065 0.000 1.008 71 M CB 0.644 33.288 32.600 0.074 0.000 1.551 71 M HN 0.165 nan 8.290 nan 0.000 0.477 72 D N 1.588 122.019 120.400 0.052 0.000 2.372 72 D HA 0.271 4.911 4.640 -0.000 0.000 0.243 72 D C -0.588 175.731 176.300 0.033 0.000 1.121 72 D CA 0.161 54.186 54.000 0.041 0.000 0.898 72 D CB 0.896 41.720 40.800 0.040 0.000 1.202 72 D HN 0.447 nan 8.370 nan 0.000 0.428 73 K N 2.441 122.857 120.400 0.026 0.000 2.090 73 K HA 0.433 4.753 4.320 -0.000 0.000 0.250 73 K C 0.896 177.507 176.600 0.019 0.000 1.004 73 K CA -0.668 55.632 56.287 0.020 0.000 0.919 73 K CB 1.496 34.007 32.500 0.017 0.000 1.045 73 K HN 0.454 nan 8.250 nan 0.000 0.471 74 R N -0.330 120.179 120.500 0.015 0.000 2.198 74 R HA -0.229 4.111 4.340 -0.000 0.000 0.155 74 R C -0.567 175.742 176.300 0.016 0.000 0.877 74 R CA 1.811 57.919 56.100 0.014 0.000 1.870 74 R CB -1.133 29.175 30.300 0.014 0.000 0.812 74 R HN 0.608 nan 8.270 nan 0.000 0.662 75 K N 1.749 122.162 120.400 0.020 0.000 2.483 75 K HA 0.346 4.666 4.320 -0.000 0.000 0.256 75 K C 0.042 176.659 176.600 0.028 0.000 0.961 75 K CA -0.562 55.738 56.287 0.023 0.000 0.873 75 K CB 1.381 33.896 32.500 0.026 0.000 1.107 75 K HN 0.176 nan 8.250 nan 0.000 0.432 76 R N 0.883 121.398 120.500 0.026 0.000 2.421 76 R HA -0.046 4.294 4.340 -0.000 0.000 0.208 76 R C 0.438 176.764 176.300 0.044 0.000 1.103 76 R CA 0.332 56.450 56.100 0.031 0.000 1.065 76 R CB -0.560 29.754 30.300 0.023 0.000 0.839 76 R HN 0.468 nan 8.270 nan 0.000 0.480 77 A N 2.379 125.227 122.820 0.046 0.000 2.401 77 A HA 0.358 4.678 4.320 -0.000 0.000 0.259 77 A C -2.202 175.427 177.584 0.074 0.000 1.103 77 A CA -1.652 50.422 52.037 0.061 0.000 0.789 77 A CB 0.362 19.395 19.000 0.054 0.000 1.035 77 A HN -0.011 nan 8.150 nan 0.000 0.491 78 P HA 0.394 nan 4.420 nan 0.000 0.276 78 P C 0.488 177.848 177.300 0.099 0.000 1.244 78 P CA -0.359 62.809 63.100 0.112 0.000 0.801 78 P CB 1.062 32.868 31.700 0.177 0.000 1.006 79 I N -0.484 120.139 120.570 0.089 0.000 4.193 79 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 79 I C -0.276 175.911 176.117 0.116 0.000 1.175 79 I CA 0.251 61.607 61.300 0.092 0.000 1.320 79 I CB 0.528 38.579 38.000 0.085 0.000 1.523 79 I HN 0.287 nan 8.210 nan 0.000 0.450 80 H N 0.811 119.880 119.070 -0.002 0.000 2.667 80 H HA 0.662 5.218 4.556 -0.000 0.000 0.353 80 H C -1.508 173.785 175.328 -0.057 0.000 1.072 80 H CA -0.581 55.455 56.048 -0.020 0.000 1.214 80 H CB 1.728 31.495 29.762 0.008 0.000 1.600 80 H HN -0.120 nan 8.280 nan 0.000 0.527 81 V N 3.839 123.272 119.914 -0.801 0.000 2.815 81 V HA 0.393 4.513 4.120 -0.000 0.000 0.314 81 V C -0.732 175.021 176.094 -0.568 0.000 1.064 81 V CA -0.903 61.023 62.300 -0.624 0.000 0.952 81 V CB 2.050 33.490 31.823 -0.638 0.000 1.020 81 V HN 0.832 nan 8.190 nan 0.000 0.439 82 D N 1.993 122.218 120.400 -0.291 0.000 2.505 82 D HA 0.583 5.223 4.640 -0.000 0.000 0.250 82 D C -1.054 175.194 176.300 -0.086 0.000 1.164 82 D CA -0.049 53.921 54.000 -0.050 0.000 0.870 82 D CB 1.282 42.126 40.800 0.074 0.000 1.160 82 D HN 0.218 nan 8.370 nan 0.000 0.549 83 F N 1.463 121.251 119.950 -0.270 0.000 2.404 83 F HA 0.322 4.849 4.527 -0.000 0.000 0.339 83 F C -0.071 175.509 175.800 -0.367 0.000 1.105 83 F CA -0.934 56.923 58.000 -0.239 0.000 1.087 83 F CB 0.862 39.727 39.000 -0.225 0.000 1.143 83 F HN 0.271 nan 8.300 nan 0.000 0.491 84 Y N 4.826 125.023 120.300 -0.171 0.000 2.593 84 Y HA 0.358 4.908 4.550 -0.000 0.000 0.331 84 Y C -0.123 175.746 175.900 -0.052 0.000 0.986 84 Y CA -1.287 56.690 58.100 -0.206 0.000 1.262 84 Y CB 0.362 38.768 38.460 -0.090 0.000 1.098 84 Y HN 0.388 nan 8.280 nan 0.000 0.506 85 M N 6.170 125.568 119.600 -0.337 0.000 2.487 85 M HA -0.070 4.410 4.480 -0.000 0.000 0.398 85 M C 0.205 176.415 176.300 -0.150 0.000 1.685 85 M CA 0.692 55.870 55.300 -0.204 0.000 0.988 85 M CB -0.580 31.872 32.600 -0.246 0.000 2.129 85 M HN 0.380 nan 8.290 nan 0.000 0.485 86 V N 5.887 125.813 119.914 0.020 0.000 3.233 86 V HA -0.186 3.934 4.120 -0.000 0.000 0.290 86 V C 1.379 177.510 176.094 0.062 0.000 1.275 86 V CA 0.807 63.160 62.300 0.088 0.000 1.375 86 V CB 0.102 31.979 31.823 0.089 0.000 0.980 86 V HN 0.980 nan 8.190 nan 0.000 0.521 87 T N 0.742 115.368 114.554 0.119 0.000 2.947 87 T HA 0.255 4.605 4.350 -0.000 0.000 0.180 87 T C 0.287 175.118 174.700 0.218 0.000 0.750 87 T CA 1.131 63.312 62.100 0.135 0.000 1.687 87 T CB 0.276 69.242 68.868 0.163 0.000 2.488 87 T HN 0.755 nan 8.240 nan 0.000 0.417 88 Y N -1.029 119.291 120.300 0.034 0.000 3.014 88 Y HA 0.270 4.820 4.550 -0.000 0.000 0.219 88 Y C 1.696 177.613 175.900 0.027 0.000 1.019 88 Y CA 0.662 58.777 58.100 0.024 0.000 1.520 88 Y CB -0.182 38.287 38.460 0.015 0.000 1.377 88 Y HN 0.387 nan 8.280 nan 0.000 0.425 89 G N -0.118 108.758 108.800 0.126 0.000 2.768 89 G HA2 0.305 4.265 3.960 -0.000 0.000 0.201 89 G HA3 0.305 4.265 3.960 -0.000 0.000 0.201 89 G C -0.146 174.780 174.900 0.044 0.000 1.089 89 G CA 0.197 45.321 45.100 0.040 0.000 0.787 89 G HN 0.129 nan 8.290 nan 0.000 0.547 90 E N -0.398 119.851 120.200 0.082 0.000 2.331 90 E HA 0.279 4.629 4.350 -0.000 0.000 0.275 90 E C -2.140 174.525 176.600 0.108 0.000 0.895 90 E CA -1.428 55.016 56.400 0.073 0.000 0.753 90 E CB 3.384 33.124 29.700 0.066 0.000 1.216 90 E HN 0.007 nan 8.360 nan 0.000 0.434 91 P HA 0.108 nan 4.420 nan 0.000 0.208 91 P C 0.789 178.153 177.300 0.107 0.000 1.107 91 P CA 1.174 64.374 63.100 0.166 0.000 0.928 91 P CB 1.308 33.083 31.700 0.124 0.000 0.778 92 V N -4.288 115.623 119.914 -0.004 0.000 6.977 92 V HA 0.359 4.479 4.120 -0.000 0.000 0.059 92 V C -1.177 174.889 176.094 -0.048 0.000 0.824 92 V CA -0.588 61.673 62.300 -0.066 0.000 0.593 92 V CB -0.052 31.634 31.823 -0.228 0.000 1.032 92 V HN 0.065 nan 8.190 nan 0.000 0.734 93 E N -0.757 119.399 120.200 -0.074 0.000 2.401 93 E HA 0.761 5.111 4.350 -0.000 0.000 0.280 93 E C -1.855 174.715 176.600 -0.050 0.000 1.039 93 E CA -0.501 55.873 56.400 -0.044 0.000 0.814 93 E CB 3.125 32.803 29.700 -0.037 0.000 1.275 93 E HN 0.460 nan 8.360 nan 0.000 0.448 94 V N 0.735 120.633 119.914 -0.026 0.000 2.823 94 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 94 V C -0.625 175.465 176.094 -0.006 0.000 1.072 94 V CA -0.978 61.312 62.300 -0.018 0.000 0.937 94 V CB 2.205 34.024 31.823 -0.006 0.000 1.013 94 V HN 0.686 nan 8.190 nan 0.000 0.430 95 S N 2.449 118.151 115.700 0.002 0.000 2.411 95 S HA 0.452 4.922 4.470 -0.000 0.000 0.304 95 S C -0.309 174.305 174.600 0.024 0.000 1.098 95 S CA -0.393 57.816 58.200 0.016 0.000 1.068 95 S CB 0.561 63.775 63.200 0.023 0.000 1.032 95 S HN 0.480 nan 8.310 nan 0.000 0.511 96 V N 6.491 126.418 119.914 0.022 0.000 2.357 96 V HA 0.401 4.521 4.120 -0.000 0.000 0.284 96 V C -2.012 174.107 176.094 0.042 0.000 1.018 96 V CA -2.280 60.031 62.300 0.018 0.000 0.841 96 V CB 1.262 33.085 31.823 -0.000 0.000 0.991 96 V HN 0.567 nan 8.190 nan 0.000 0.437 97 P HA 0.192 nan 4.420 nan 0.000 0.272 97 P C -0.545 176.877 177.300 0.202 0.000 1.223 97 P CA 0.012 63.208 63.100 0.160 0.000 0.784 97 P CB 1.526 33.393 31.700 0.278 0.000 0.923 98 V N 3.819 123.863 119.914 0.218 0.000 2.539 98 V HA 0.312 4.432 4.120 -0.000 0.000 0.292 98 V C 0.058 176.363 176.094 0.352 0.000 1.045 98 V CA -0.069 62.351 62.300 0.200 0.000 0.945 98 V CB 0.391 32.241 31.823 0.044 0.000 0.993 98 V HN 0.628 nan 8.190 nan 0.000 0.464 99 H N 0.751 119.798 119.070 -0.038 0.000 2.895 99 H HA 0.670 5.226 4.556 -0.000 0.000 0.373 99 H C -0.046 175.261 175.328 -0.036 0.000 1.174 99 H CA -0.436 55.589 56.048 -0.038 0.000 1.144 99 H CB 2.051 31.796 29.762 -0.028 0.000 1.793 99 H HN 0.647 nan 8.280 nan 0.000 0.551 100 T N 1.094 115.678 114.554 0.049 0.000 2.922 100 T HA 0.780 5.130 4.350 -0.000 0.000 0.281 100 T C -0.581 174.136 174.700 0.027 0.000 1.005 100 T CA -0.470 61.641 62.100 0.017 0.000 0.982 100 T CB 1.303 70.157 68.868 -0.023 0.000 1.158 100 T HN 0.832 nan 8.240 nan 0.000 0.566 101 T N -2.050 112.512 114.554 0.012 0.000 2.774 101 T HA 0.572 4.922 4.350 -0.000 0.000 0.325 101 T C -0.121 174.581 174.700 0.004 0.000 1.753 101 T CA -0.513 61.593 62.100 0.011 0.000 1.024 101 T CB 0.554 69.432 68.868 0.017 0.000 1.628 101 T HN 1.395 nan 8.240 nan 0.000 0.497 102 G N 0.803 109.604 108.800 0.002 0.000 2.915 102 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 102 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 102 G C -0.312 174.587 174.900 -0.003 0.000 1.414 102 G CA -0.094 45.005 45.100 -0.001 0.000 1.053 102 G HN 1.016 nan 8.290 nan 0.000 0.598 103 R N 0.860 121.358 120.500 -0.003 0.000 2.694 103 R HA 0.444 4.784 4.340 -0.000 0.000 0.268 103 R C 0.735 177.033 176.300 -0.004 0.000 1.061 103 R CA 0.301 56.398 56.100 -0.005 0.000 1.133 103 R CB 0.203 30.501 30.300 -0.004 0.000 1.020 103 R HN 0.641 nan 8.270 nan 0.000 0.475 104 S N 2.656 118.353 115.700 -0.005 0.000 2.554 104 S HA 0.129 4.599 4.470 -0.000 0.000 0.278 104 S C -0.489 174.110 174.600 -0.003 0.000 1.242 104 S CA -0.797 57.401 58.200 -0.003 0.000 1.051 104 S CB 1.658 64.855 63.200 -0.004 0.000 0.986 104 S HN 0.590 nan 8.310 nan 0.000 0.502 105 Q N 1.345 121.144 119.800 -0.002 0.000 3.150 105 Q HA 0.427 4.767 4.340 -0.000 0.000 0.297 105 Q C 0.954 176.954 176.000 -0.001 0.000 1.382 105 Q CA -0.387 55.415 55.803 -0.002 0.000 1.059 105 Q CB 0.097 28.833 28.738 -0.002 0.000 1.559 105 Q HN 1.027 nan 8.270 nan 0.000 0.548 106 G N 0.526 109.326 108.800 -0.000 0.000 4.094 106 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.177 106 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.177 106 G C 0.801 175.701 174.900 0.001 0.000 1.135 106 G CA -0.046 45.056 45.100 0.002 0.000 0.922 106 G HN 0.415 nan 8.290 nan 0.000 0.533 107 E N 0.882 121.081 120.200 -0.001 0.000 2.013 107 E HA -0.121 4.229 4.350 -0.000 0.000 0.202 107 E C 2.376 178.974 176.600 -0.003 0.000 1.018 107 E CA 2.339 58.737 56.400 -0.003 0.000 0.834 107 E CB -0.263 29.434 29.700 -0.005 0.000 0.770 107 E HN 0.137 nan 8.360 nan 0.000 0.459 108 V N 1.190 121.102 119.914 -0.003 0.000 2.759 108 V HA -0.237 3.883 4.120 -0.000 0.000 0.256 108 V C 2.293 178.386 176.094 -0.002 0.000 1.080 108 V CA 1.869 64.167 62.300 -0.003 0.000 1.101 108 V CB -0.644 31.177 31.823 -0.003 0.000 0.698 108 V HN 0.345 nan 8.190 nan 0.000 0.477 109 Q N 0.177 119.976 119.800 -0.002 0.000 2.135 109 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 109 Q C 1.985 177.985 176.000 -0.001 0.000 0.981 109 Q CA 1.645 57.447 55.803 -0.001 0.000 0.856 109 Q CB -0.155 28.582 28.738 -0.001 0.000 0.902 109 Q HN 0.734 nan 8.270 nan 0.000 0.425 110 G N -1.159 107.640 108.800 -0.000 0.000 3.509 110 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.220 110 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.220 110 G C 0.187 175.088 174.900 0.001 0.000 0.951 110 G CA -0.282 44.818 45.100 0.000 0.000 0.844 110 G HN 0.525 nan 8.290 nan 0.000 0.568 111 G N -0.566 108.235 108.800 0.002 0.000 2.795 111 G HA2 0.766 4.726 3.960 -0.000 0.000 0.267 111 G HA3 0.766 4.726 3.960 -0.000 0.000 0.267 111 G C -1.097 173.803 174.900 0.001 0.000 1.362 111 G CA -0.518 44.584 45.100 0.003 0.000 1.048 111 G HN 0.873 nan 8.290 nan 0.000 0.547 112 L N -1.119 120.105 121.223 0.001 0.000 2.350 112 L HA 0.715 5.055 4.340 -0.000 0.000 0.260 112 L C -0.625 176.242 176.870 -0.004 0.000 1.015 112 L CA -0.818 54.020 54.840 -0.003 0.000 0.821 112 L CB 2.452 44.508 42.059 -0.006 0.000 1.370 112 L HN 0.333 nan 8.230 nan 0.000 0.416 113 V N 2.030 121.938 119.914 -0.011 0.000 2.394 113 V HA 0.453 4.573 4.120 -0.000 0.000 0.282 113 V C -0.850 175.225 176.094 -0.032 0.000 1.031 113 V CA -0.595 61.696 62.300 -0.015 0.000 0.881 113 V CB 1.203 33.016 31.823 -0.017 0.000 0.982 113 V HN 0.737 nan 8.190 nan 0.000 0.451 114 D N 3.827 124.205 120.400 -0.036 0.000 2.256 114 D HA 0.404 5.044 4.640 -0.000 0.000 0.240 114 D C -0.157 176.089 176.300 -0.091 0.000 1.062 114 D CA -0.492 53.474 54.000 -0.057 0.000 0.832 114 D CB 1.421 42.195 40.800 -0.044 0.000 1.135 114 D HN 0.491 nan 8.370 nan 0.000 0.484 115 I N 5.405 125.883 120.570 -0.152 0.000 2.213 115 I HA 0.012 4.182 4.170 -0.000 0.000 0.295 115 I C 1.676 177.663 176.117 -0.217 0.000 1.172 115 I CA -0.538 60.634 61.300 -0.214 0.000 1.443 115 I CB 0.544 38.336 38.000 -0.347 0.000 1.491 115 I HN 0.319 nan 8.210 nan 0.000 0.652 116 V N 5.159 125.006 119.914 -0.111 0.000 2.242 116 V HA -0.268 3.852 4.120 -0.000 0.000 0.257 116 V C 1.023 177.109 176.094 -0.013 0.000 1.073 116 V CA 1.687 63.953 62.300 -0.058 0.000 1.058 116 V CB -0.672 31.112 31.823 -0.065 0.000 0.664 116 V HN 0.638 nan 8.190 nan 0.000 0.451 117 V N -2.451 117.444 119.914 -0.031 0.000 2.334 117 V HA 0.480 4.600 4.120 -0.000 0.000 0.281 117 V C 0.633 176.729 176.094 0.003 0.000 1.016 117 V CA -0.814 61.504 62.300 0.030 0.000 0.832 117 V CB 0.648 32.484 31.823 0.022 0.000 0.999 117 V HN 0.345 nan 8.190 nan 0.000 0.439 118 H N 3.172 122.237 119.070 -0.009 0.000 3.289 118 H HA -0.031 4.525 4.556 -0.000 0.000 0.305 118 H C 1.295 176.635 175.328 0.019 0.000 0.993 118 H CA 2.342 58.385 56.048 -0.009 0.000 1.066 118 H CB -0.101 29.651 29.762 -0.017 0.000 1.665 118 H HN 0.808 nan 8.280 nan 0.000 0.933 119 N N 0.755 119.564 118.700 0.182 0.000 2.492 119 N HA 0.066 4.806 4.740 -0.000 0.000 0.262 119 N C -0.999 174.556 175.510 0.076 0.000 1.202 119 N CA 0.003 53.122 53.050 0.114 0.000 0.926 119 N CB 0.319 38.864 38.487 0.096 0.000 1.078 119 N HN 0.311 nan 8.380 nan 0.000 0.454 120 L N 2.062 123.318 121.223 0.056 0.000 2.362 120 L HA 0.398 4.738 4.340 -0.000 0.000 0.271 120 L C -0.619 176.266 176.870 0.024 0.000 1.002 120 L CA -0.818 54.044 54.840 0.036 0.000 0.818 120 L CB 1.760 43.836 42.059 0.028 0.000 1.298 120 L HN 0.657 nan 8.230 nan 0.000 0.420 121 Q N 3.454 123.264 119.800 0.017 0.000 2.282 121 Q HA 0.525 4.865 4.340 -0.000 0.000 0.260 121 Q C -1.207 174.795 176.000 0.005 0.000 0.964 121 Q CA -0.810 54.998 55.803 0.009 0.000 0.880 121 Q CB 2.184 30.925 28.738 0.005 0.000 1.286 121 Q HN 0.556 nan 8.270 nan 0.000 0.445 122 I N 0.264 120.834 120.570 0.001 0.000 2.545 122 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 122 I C -0.708 175.407 176.117 -0.003 0.000 1.040 122 I CA -0.900 60.399 61.300 -0.001 0.000 1.068 122 I CB 1.520 39.519 38.000 -0.001 0.000 1.251 122 I HN 0.238 nan 8.210 nan 0.000 0.424 123 V N 6.161 126.074 119.914 -0.002 0.000 2.673 123 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 123 V C 1.027 177.120 176.094 -0.001 0.000 1.046 123 V CA 0.600 62.899 62.300 -0.002 0.000 1.126 123 V CB 0.389 32.213 31.823 0.000 0.000 0.934 123 V HN 1.509 nan 8.190 nan 0.000 0.487 124 A N 6.161 128.981 122.820 -0.000 0.000 1.597 124 A HA -0.090 4.230 4.320 -0.000 0.000 0.206 124 A C -1.340 176.244 177.584 0.001 0.000 1.281 124 A CA 0.410 52.449 52.037 0.003 0.000 0.662 124 A CB -0.832 18.171 19.000 0.006 0.000 1.153 124 A HN 0.735 nan 8.150 nan 0.000 0.200 125 P HA 0.257 nan 4.420 nan 0.000 0.216 125 P C 0.913 178.214 177.300 0.000 0.000 1.154 125 P CA 1.493 64.593 63.100 0.000 0.000 0.857 125 P CB 0.030 31.732 31.700 0.002 0.000 0.787 126 G N 1.387 110.189 108.800 0.004 0.000 2.860 126 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.547 126 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.547 126 G C -3.122 171.774 174.900 -0.006 0.000 1.103 126 G CA -0.887 44.211 45.100 -0.003 0.000 1.126 126 G HN 0.056 nan 8.290 nan 0.000 0.490 127 P HA 0.291 nan 4.420 nan 0.000 0.266 127 P C 0.966 178.245 177.300 -0.034 0.000 1.193 127 P CA 0.882 63.984 63.100 0.004 0.000 0.770 127 P CB 0.530 32.246 31.700 0.027 0.000 0.836 128 R N 0.744 121.234 120.500 -0.017 0.000 2.044 128 R HA -0.200 4.140 4.340 -0.000 0.000 0.165 128 R C -0.297 175.993 176.300 -0.017 0.000 0.851 128 R CA 0.650 56.733 56.100 -0.028 0.000 1.843 128 R CB -1.554 28.700 30.300 -0.077 0.000 0.828 128 R HN 0.373 nan 8.270 nan 0.000 0.646 129 R N 1.250 121.737 120.500 -0.021 0.000 2.505 129 R HA 0.471 4.811 4.340 -0.000 0.000 0.284 129 R C -1.166 175.128 176.300 -0.010 0.000 1.324 129 R CA -0.463 55.627 56.100 -0.016 0.000 1.432 129 R CB 0.923 31.209 30.300 -0.023 0.000 1.107 129 R HN 0.116 nan 8.270 nan 0.000 0.587 130 I N 2.651 123.219 120.570 -0.002 0.000 2.410 130 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 130 I C -2.111 174.002 176.117 -0.007 0.000 1.009 130 I CA -2.636 58.663 61.300 -0.001 0.000 1.111 130 I CB 1.460 39.467 38.000 0.011 0.000 1.262 130 I HN 0.200 nan 8.210 nan 0.000 0.443 131 P HA -0.013 nan 4.420 nan 0.000 0.255 131 P C 0.049 177.329 177.300 -0.034 0.000 1.173 131 P CA -0.108 62.975 63.100 -0.029 0.000 0.780 131 P CB 0.213 31.892 31.700 -0.035 0.000 0.758 132 Q N 2.730 122.507 119.800 -0.038 0.000 2.282 132 Q HA 0.065 4.405 4.340 -0.000 0.000 0.205 132 Q C 0.171 176.121 176.000 -0.083 0.000 0.915 132 Q CA -0.037 55.741 55.803 -0.042 0.000 0.949 132 Q CB -0.161 28.559 28.738 -0.031 0.000 1.035 132 Q HN 0.648 nan 8.270 nan 0.000 0.484 133 E N -0.713 119.420 120.200 -0.110 0.000 2.368 133 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 133 E C -1.783 174.701 176.600 -0.193 0.000 1.216 133 E CA -1.113 55.160 56.400 -0.212 0.000 0.891 133 E CB 0.739 30.291 29.700 -0.247 0.000 1.524 133 E HN 0.040 nan 8.360 nan 0.000 0.445 134 L N 0.916 121.966 121.223 -0.289 0.000 2.973 134 L HA 0.352 4.692 4.340 -0.000 0.000 0.254 134 L C -2.035 174.756 176.870 -0.131 0.000 0.947 134 L CA -0.283 54.463 54.840 -0.156 0.000 1.064 134 L CB 1.770 43.781 42.059 -0.080 0.000 1.534 134 L HN 0.560 nan 8.230 nan 0.000 0.504 135 V N 4.892 124.762 119.914 -0.074 0.000 2.567 135 V HA 0.742 4.862 4.120 -0.000 0.000 0.289 135 V C -0.097 176.005 176.094 0.013 0.000 1.049 135 V CA -0.428 61.870 62.300 -0.003 0.000 0.969 135 V CB 1.689 33.508 31.823 -0.007 0.000 0.995 135 V HN 0.495 nan 8.190 nan 0.000 0.471 136 V N 2.333 122.268 119.914 0.035 0.000 2.962 136 V HA 0.423 4.543 4.120 -0.000 0.000 0.313 136 V C -0.353 175.750 176.094 0.015 0.000 1.099 136 V CA -0.880 61.432 62.300 0.021 0.000 0.971 136 V CB 2.184 34.020 31.823 0.022 0.000 1.028 136 V HN 0.863 nan 8.190 nan 0.000 0.430 137 D N 0.944 121.349 120.400 0.009 0.000 2.368 137 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 137 D C 0.562 176.865 176.300 0.005 0.000 1.169 137 D CA 0.763 54.766 54.000 0.006 0.000 0.906 137 D CB 1.824 42.627 40.800 0.004 0.000 1.187 137 D HN 0.510 nan 8.370 nan 0.000 0.435 138 V N -1.506 118.410 119.914 0.003 0.000 3.041 138 V HA -0.002 4.118 4.120 -0.000 0.000 0.243 138 V C 1.961 178.056 176.094 0.001 0.000 1.684 138 V CA 0.390 62.691 62.300 0.001 0.000 1.063 138 V CB -0.565 31.256 31.823 -0.004 0.000 0.978 138 V HN 0.496 nan 8.190 nan 0.000 0.413 139 T N 3.091 117.645 114.554 0.000 0.000 2.493 139 T HA -0.323 4.027 4.350 -0.000 0.000 0.256 139 T C 1.770 176.469 174.700 -0.001 0.000 1.195 139 T CA 3.652 65.751 62.100 -0.001 0.000 1.183 139 T CB -0.628 68.240 68.868 -0.001 0.000 0.863 139 T HN 0.879 nan 8.240 nan 0.000 0.418 140 K N 1.047 121.446 120.400 -0.001 0.000 2.148 140 K HA -0.190 4.130 4.320 -0.000 0.000 0.213 140 K C 1.061 177.660 176.600 -0.001 0.000 1.050 140 K CA 1.359 57.645 56.287 -0.002 0.000 0.932 140 K CB -0.829 31.670 32.500 -0.001 0.000 0.717 140 K HN 0.358 nan 8.250 nan 0.000 0.462 141 M N 2.485 122.087 119.600 0.003 0.000 2.338 141 M HA -0.007 4.473 4.480 -0.000 0.000 0.360 141 M C 0.216 176.519 176.300 0.005 0.000 1.547 141 M CA 0.467 55.771 55.300 0.007 0.000 1.001 141 M CB 0.159 32.768 32.600 0.015 0.000 2.008 141 M HN 0.293 nan 8.290 nan 0.000 0.464 142 N N 3.340 122.042 118.700 0.002 0.000 3.121 142 N HA 0.468 5.207 4.740 -0.000 0.000 0.324 142 N C -0.310 175.204 175.510 0.006 0.000 1.372 142 N CA -0.464 52.586 53.050 0.000 0.000 0.671 142 N CB 0.312 38.795 38.487 -0.007 0.000 1.310 142 N HN 0.489 nan 8.380 nan 0.000 0.494 143 I N 1.497 122.067 120.570 0.001 0.000 2.270 143 I HA 0.207 4.377 4.170 -0.000 0.000 0.300 143 I C 0.762 176.883 176.117 0.005 0.000 1.186 143 I CA 0.173 61.477 61.300 0.006 0.000 1.431 143 I CB -0.408 37.593 38.000 0.002 0.000 1.485 143 I HN 0.724 nan 8.210 nan 0.000 0.650 144 G N 3.060 111.878 108.800 0.030 0.000 2.173 144 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.174 144 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.174 144 G C -0.498 174.371 174.900 -0.053 0.000 1.025 144 G CA -0.826 44.296 45.100 0.036 0.000 0.706 144 G HN 0.491 nan 8.290 nan 0.000 0.499 145 D N 0.636 121.054 120.400 0.030 0.000 2.277 145 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 145 D C 0.429 176.832 176.300 0.171 0.000 1.134 145 D CA 0.266 54.269 54.000 0.006 0.000 0.863 145 D CB 0.349 41.157 40.800 0.013 0.000 1.143 145 D HN 0.580 nan 8.370 nan 0.000 0.458 146 H N 2.117 121.182 119.070 -0.007 0.000 2.466 146 H HA 0.415 4.971 4.556 -0.000 0.000 0.338 146 H C -0.157 175.166 175.328 -0.008 0.000 1.091 146 H CA -1.142 54.901 56.048 -0.008 0.000 1.207 146 H CB 1.689 31.448 29.762 -0.006 0.000 1.466 146 H HN 0.167 nan 8.280 nan 0.000 0.493 147 I N 2.428 123.065 120.570 0.111 0.000 2.525 147 I HA 0.253 4.423 4.170 -0.000 0.000 0.301 147 I C 0.936 177.080 176.117 0.045 0.000 0.992 147 I CA -0.601 60.733 61.300 0.057 0.000 1.162 147 I CB 1.560 39.578 38.000 0.030 0.000 1.332 147 I HN 0.722 nan 8.210 nan 0.000 0.458 148 T N 0.226 114.800 114.554 0.033 0.000 2.693 148 T HA 0.707 5.057 4.350 -0.000 0.000 0.278 148 T C 0.952 175.661 174.700 0.015 0.000 0.994 148 T CA 0.031 62.145 62.100 0.023 0.000 1.033 148 T CB 1.405 70.291 68.868 0.029 0.000 1.342 148 T HN 0.498 nan 8.240 nan 0.000 0.538 149 A N 0.423 123.251 122.820 0.012 0.000 1.858 149 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 149 A C 2.421 180.010 177.584 0.009 0.000 1.190 149 A CA 1.937 53.980 52.037 0.010 0.000 0.617 149 A CB -1.820 17.185 19.000 0.009 0.000 0.827 149 A HN 1.304 nan 8.150 nan 0.000 0.443 150 G N -0.708 108.098 108.800 0.010 0.000 2.564 150 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 150 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 150 G C 0.817 175.721 174.900 0.008 0.000 1.120 150 G CA 1.329 46.434 45.100 0.008 0.000 0.752 150 G HN 0.554 nan 8.290 nan 0.000 0.558 151 D N 0.123 120.528 120.400 0.009 0.000 2.566 151 D HA 0.058 4.698 4.640 -0.000 0.000 0.253 151 D C 1.395 177.699 176.300 0.006 0.000 0.992 151 D CA -0.288 53.717 54.000 0.008 0.000 0.940 151 D CB -0.032 40.775 40.800 0.012 0.000 1.095 151 D HN 0.252 nan 8.370 nan 0.000 0.480 152 I N 2.949 123.523 120.570 0.007 0.000 2.919 152 I HA -0.130 4.040 4.170 -0.000 0.000 0.299 152 I C 0.754 176.872 176.117 0.001 0.000 1.221 152 I CA 0.240 61.543 61.300 0.005 0.000 1.424 152 I CB 0.148 38.151 38.000 0.005 0.000 1.358 152 I HN -0.256 nan 8.210 nan 0.000 0.551 153 K N 7.286 127.686 120.400 -0.000 0.000 2.485 153 K HA 0.241 4.561 4.320 -0.000 0.000 0.277 153 K C -0.188 176.408 176.600 -0.005 0.000 0.990 153 K CA 0.012 56.297 56.287 -0.003 0.000 0.994 153 K CB 0.571 33.069 32.500 -0.004 0.000 0.906 153 K HN 0.492 nan 8.250 nan 0.000 0.488 154 L N 4.098 125.317 121.223 -0.005 0.000 2.375 154 L HA 0.286 4.626 4.340 -0.000 0.000 0.268 154 L C -1.224 175.640 176.870 -0.010 0.000 1.058 154 L CA -1.762 53.073 54.840 -0.007 0.000 0.803 154 L CB 0.926 42.982 42.059 -0.005 0.000 1.212 154 L HN 0.464 nan 8.230 nan 0.000 0.451 155 P HA 0.046 nan 4.420 nan 0.000 0.220 155 P C -0.400 176.892 177.300 -0.012 0.000 1.793 155 P CA -0.107 62.985 63.100 -0.014 0.000 0.917 155 P CB 0.116 31.805 31.700 -0.018 0.000 1.755 156 E N 0.487 120.681 120.200 -0.009 0.000 4.395 156 E HA -0.200 4.149 4.350 -0.000 0.000 0.190 156 E C 0.631 177.226 176.600 -0.008 0.000 1.926 156 E CA 0.648 57.043 56.400 -0.008 0.000 1.001 156 E CB -1.180 28.515 29.700 -0.009 0.000 1.026 156 E HN 0.596 nan 8.360 nan 0.000 0.337 157 G N 2.352 111.148 108.800 -0.006 0.000 3.047 157 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.203 157 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.203 157 G C 0.499 175.396 174.900 -0.005 0.000 1.444 157 G CA -0.197 44.899 45.100 -0.006 0.000 1.020 157 G HN 0.917 nan 8.290 nan 0.000 0.563 158 C N 3.174 122.470 119.300 -0.006 0.000 2.431 158 C HA 0.477 4.936 4.460 -0.000 0.000 0.397 158 C C 1.368 176.356 174.990 -0.003 0.000 1.436 158 C CA 1.217 60.232 59.018 -0.005 0.000 1.596 158 C CB -0.630 27.106 27.740 -0.007 0.000 2.550 158 C HN 1.097 nan 8.230 nan 0.000 0.596 159 T N 2.531 117.084 114.554 -0.001 0.000 2.786 159 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 159 T C -0.546 174.154 174.700 0.000 0.000 0.992 159 T CA -0.764 61.336 62.100 0.000 0.000 0.954 159 T CB 0.476 69.345 68.868 0.001 0.000 0.934 159 T HN 0.478 nan 8.240 nan 0.000 0.440 160 L N 3.705 124.928 121.223 0.001 0.000 2.638 160 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 160 L C 1.844 178.716 176.870 0.003 0.000 1.147 160 L CA -0.552 54.290 54.840 0.002 0.000 0.941 160 L CB 0.016 42.077 42.059 0.003 0.000 1.251 160 L HN 0.998 nan 8.230 nan 0.000 0.479 161 A N 3.735 126.556 122.820 0.002 0.000 1.898 161 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 161 A C 1.437 179.023 177.584 0.004 0.000 1.181 161 A CA 1.106 53.144 52.037 0.002 0.000 0.620 161 A CB -0.173 18.827 19.000 0.000 0.000 0.819 161 A HN 0.733 nan 8.150 nan 0.000 0.442 162 A N 0.171 122.994 122.820 0.005 0.000 2.366 162 A HA 0.357 4.677 4.320 -0.000 0.000 0.249 162 A C 0.094 177.682 177.584 0.006 0.000 1.084 162 A CA -0.186 51.854 52.037 0.006 0.000 0.794 162 A CB 0.006 19.011 19.000 0.008 0.000 1.034 162 A HN 0.435 nan 8.150 nan 0.000 0.491 163 D N 1.260 121.664 120.400 0.007 0.000 2.417 163 D HA 0.136 4.776 4.640 -0.000 0.000 0.250 163 D C -1.417 174.888 176.300 0.008 0.000 1.166 163 D CA -1.295 52.709 54.000 0.007 0.000 0.881 163 D CB 0.937 41.742 40.800 0.007 0.000 1.164 163 D HN 0.128 nan 8.370 nan 0.000 0.467 164 P HA -0.217 nan 4.420 nan 0.000 0.214 164 P C 0.559 177.867 177.300 0.014 0.000 1.164 164 P CA 1.576 64.682 63.100 0.010 0.000 0.942 164 P CB 0.103 31.809 31.700 0.009 0.000 0.791 165 E N -1.119 119.091 120.200 0.015 0.000 2.510 165 E HA -0.068 4.282 4.350 -0.000 0.000 0.202 165 E C 0.452 177.065 176.600 0.022 0.000 1.072 165 E CA -0.226 56.187 56.400 0.021 0.000 0.883 165 E CB -0.538 29.175 29.700 0.021 0.000 0.818 165 E HN 0.128 nan 8.360 nan 0.000 0.548 166 L N 1.847 123.078 121.223 0.014 0.000 2.410 166 L HA 0.033 4.373 4.340 -0.000 0.000 0.273 166 L C -0.140 176.732 176.870 0.004 0.000 1.144 166 L CA 0.415 55.260 54.840 0.007 0.000 0.863 166 L CB 0.916 42.978 42.059 0.005 0.000 1.140 166 L HN -0.223 nan 8.230 nan 0.000 0.463 167 T N 5.352 119.899 114.554 -0.010 0.000 2.799 167 T HA 0.159 4.509 4.350 -0.000 0.000 0.296 167 T C 1.442 176.122 174.700 -0.033 0.000 0.947 167 T CA -0.366 61.718 62.100 -0.027 0.000 1.141 167 T CB 0.781 69.583 68.868 -0.110 0.000 0.891 167 T HN 0.516 nan 8.240 nan 0.000 0.533 168 V N 3.717 123.620 119.914 -0.019 0.000 2.374 168 V HA 0.084 4.204 4.120 -0.000 0.000 0.241 168 V C 0.873 176.940 176.094 -0.046 0.000 1.034 168 V CA 0.706 62.991 62.300 -0.024 0.000 1.037 168 V CB -0.029 31.788 31.823 -0.009 0.000 0.682 168 V HN 0.816 nan 8.190 nan 0.000 0.463 169 V N -2.273 117.620 119.914 -0.035 0.000 2.841 169 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 169 V C -0.911 175.172 176.094 -0.019 0.000 1.090 169 V CA -0.388 61.886 62.300 -0.044 0.000 0.930 169 V CB 1.912 33.712 31.823 -0.038 0.000 1.014 169 V HN 0.116 nan 8.190 nan 0.000 0.425 170 S N 2.657 118.339 115.700 -0.030 0.000 2.619 170 S HA 0.617 5.087 4.470 -0.000 0.000 0.280 170 S C -0.805 173.809 174.600 0.023 0.000 1.150 170 S CA -0.457 57.754 58.200 0.019 0.000 0.978 170 S CB 1.684 64.815 63.200 -0.116 0.000 1.041 170 S HN 1.276 nan 8.310 nan 0.000 0.485 171 V N 6.706 126.653 119.914 0.054 0.000 2.381 171 V HA 0.213 4.332 4.120 -0.000 0.000 0.257 171 V C 0.737 176.852 176.094 0.036 0.000 1.057 171 V CA -0.181 62.137 62.300 0.029 0.000 1.013 171 V CB -0.507 31.331 31.823 0.026 0.000 1.069 171 V HN 0.779 nan 8.190 nan 0.000 0.484 172 L N 8.006 129.239 121.223 0.017 0.000 2.482 172 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 172 L C -1.368 175.513 176.870 0.017 0.000 1.228 172 L CA -1.049 53.802 54.840 0.017 0.000 0.827 172 L CB 0.730 42.791 42.059 0.003 0.000 1.099 172 L HN 0.419 nan 8.230 nan 0.000 0.494 173 P HA 0.293 nan 4.420 nan 0.000 0.302 173 P C -2.625 174.680 177.300 0.008 0.000 1.307 173 P CA -1.129 61.980 63.100 0.014 0.000 0.754 173 P CB -0.285 31.425 31.700 0.017 0.000 1.298 174 P HA 0.173 nan 4.420 nan 0.000 0.318 174 P C -0.654 176.648 177.300 0.004 0.000 1.309 174 P CA -0.366 62.736 63.100 0.004 0.000 0.736 174 P CB 0.432 32.133 31.700 0.003 0.000 1.440 175 R N 0.000 120.501 120.500 0.002 0.000 2.786 175 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 175 R CA 0.000 56.101 56.100 0.002 0.000 0.921 175 R CB 0.000 30.302 30.300 0.003 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535