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 1v6o_1_G DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.518 121.747 120.200 0.048 0.000 2.044 2 E HA 0.451 4.801 4.350 -0.000 0.000 0.282 2 E C -0.627 176.010 176.600 0.061 0.000 1.031 2 E CA 0.174 56.606 56.400 0.054 0.000 0.824 2 E CB 0.473 30.212 29.700 0.064 0.000 1.076 2 E HN 0.310 nan 8.360 nan 0.000 0.395 3 T N 2.977 117.560 114.554 0.048 0.000 2.855 3 T HA 0.428 4.778 4.350 -0.000 0.000 0.281 3 T C -0.715 174.018 174.700 0.054 0.000 1.007 3 T CA -0.588 61.537 62.100 0.042 0.000 1.009 3 T CB 1.617 70.493 68.868 0.012 0.000 0.983 3 T HN 0.211 nan 8.240 nan 0.000 0.455 4 V N 3.133 123.088 119.914 0.068 0.000 2.525 4 V HA 0.766 4.886 4.120 -0.000 0.000 0.299 4 V C -0.436 175.692 176.094 0.056 0.000 1.034 4 V CA -0.770 61.591 62.300 0.101 0.000 0.863 4 V CB 1.625 33.553 31.823 0.176 0.000 0.999 4 V HN 1.093 nan 8.190 nan 0.000 0.423 5 S N 4.632 120.339 115.700 0.012 0.000 2.533 5 S HA 0.934 5.404 4.470 -0.000 0.000 0.271 5 S C -1.111 173.426 174.600 -0.105 0.000 1.143 5 S CA -0.729 57.395 58.200 -0.126 0.000 0.891 5 S CB 2.265 65.371 63.200 -0.157 0.000 1.105 5 S HN 1.138 nan 8.310 nan 0.000 0.468 6 F N -0.254 119.522 119.950 -0.290 0.000 2.662 6 F HA 0.892 5.419 4.527 -0.000 0.000 0.312 6 F C -1.199 174.285 175.800 -0.526 0.000 1.113 6 F CA -0.977 56.745 58.000 -0.464 0.000 0.951 6 F CB 1.187 39.781 39.000 -0.677 0.000 1.344 6 F HN 0.743 nan 8.300 nan 0.000 0.462 7 N N 0.497 119.000 118.700 -0.328 0.000 2.235 7 N HA 0.658 5.398 4.740 -0.000 0.000 0.293 7 N C -2.312 172.898 175.510 -0.499 0.000 1.083 7 N CA -0.684 52.184 53.050 -0.304 0.000 0.801 7 N CB 1.884 40.259 38.487 -0.186 0.000 1.559 7 N HN 0.661 nan 8.380 nan 0.000 0.472 8 F N 2.178 122.129 119.950 0.002 0.000 2.716 8 F HA 0.401 4.928 4.527 -0.000 0.000 0.354 8 F C 1.009 176.660 175.800 -0.249 0.000 1.168 8 F CA -0.823 57.060 58.000 -0.194 0.000 1.045 8 F CB 1.500 40.272 39.000 -0.381 0.000 1.311 8 F HN 0.449 nan 8.300 nan 0.000 0.477 9 N N 0.954 119.642 118.700 -0.020 0.000 2.354 9 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 9 N C 0.236 175.696 175.510 -0.083 0.000 1.021 9 N CA 0.659 53.693 53.050 -0.028 0.000 0.887 9 N CB 0.389 38.871 38.487 -0.009 0.000 0.974 9 N HN 0.536 nan 8.380 nan 0.000 0.437 10 S N -0.685 114.916 115.700 -0.166 0.000 2.550 10 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 10 S C -1.215 173.212 174.600 -0.288 0.000 1.145 10 S CA -0.940 57.162 58.200 -0.163 0.000 0.852 10 S CB 1.033 64.229 63.200 -0.006 0.000 1.119 10 S HN -0.020 nan 8.310 nan 0.000 0.465 11 F N 1.867 121.872 119.950 0.092 0.000 2.443 11 F HA 0.712 5.239 4.527 -0.000 0.000 0.335 11 F C 0.761 176.614 175.800 0.087 0.000 1.104 11 F CA -0.384 57.646 58.000 0.050 0.000 1.013 11 F CB 2.289 41.287 39.000 -0.003 0.000 1.136 11 F HN 0.797 nan 8.300 nan 0.000 0.470 12 S N 1.438 117.299 115.700 0.268 0.000 2.561 12 S HA 0.473 4.943 4.470 -0.000 0.000 0.303 12 S C -0.895 173.790 174.600 0.141 0.000 1.110 12 S CA -1.056 57.248 58.200 0.173 0.000 1.034 12 S CB 0.970 64.237 63.200 0.111 0.000 1.010 12 S HN 0.651 nan 8.310 nan 0.000 0.482 13 E N 1.370 121.598 120.200 0.048 0.000 2.467 13 E HA 0.344 4.694 4.350 -0.000 0.000 0.264 13 E C 1.343 177.880 176.600 -0.105 0.000 1.020 13 E CA 0.910 57.217 56.400 -0.155 0.000 0.945 13 E CB -0.013 29.565 29.700 -0.204 0.000 0.942 13 E HN 1.233 nan 8.360 nan 0.000 0.449 14 G N 2.757 111.456 108.800 -0.170 0.000 2.225 14 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.254 14 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.254 14 G C 0.188 175.082 174.900 -0.010 0.000 0.988 14 G CA 0.279 45.330 45.100 -0.082 0.000 0.625 14 G HN 0.694 nan 8.290 nan 0.000 0.527 15 N N 1.901 120.628 118.700 0.046 0.000 2.406 15 N HA 0.323 5.063 4.740 -0.000 0.000 0.265 15 N C -0.384 175.174 175.510 0.079 0.000 1.203 15 N CA -0.933 52.171 53.050 0.089 0.000 0.945 15 N CB 0.968 39.546 38.487 0.152 0.000 1.165 15 N HN 0.137 nan 8.380 nan 0.000 0.485 16 P HA -0.123 nan 4.420 nan 0.000 0.234 16 P C 0.295 177.581 177.300 -0.023 0.000 1.162 16 P CA 0.689 63.794 63.100 0.008 0.000 0.759 16 P CB 0.145 31.841 31.700 -0.006 0.000 0.813 17 A N -0.616 122.207 122.820 0.005 0.000 2.307 17 A HA 0.297 4.617 4.320 -0.000 0.000 0.218 17 A C 0.929 178.437 177.584 -0.127 0.000 1.228 17 A CA 0.016 52.001 52.037 -0.087 0.000 0.857 17 A CB -0.446 18.616 19.000 0.102 0.000 0.897 17 A HN 0.182 nan 8.150 nan 0.000 0.495 18 I N -0.191 120.368 120.570 -0.018 0.000 2.656 18 I HA 0.223 4.393 4.170 -0.000 0.000 0.292 18 I C -1.135 175.044 176.117 0.104 0.000 1.144 18 I CA -0.605 60.692 61.300 -0.005 0.000 1.038 18 I CB 2.390 40.399 38.000 0.015 0.000 1.244 18 I HN 0.140 nan 8.210 nan 0.000 0.420 19 N N 5.038 123.750 118.700 0.019 0.000 2.408 19 N HA 0.563 5.303 4.740 -0.000 0.000 0.280 19 N C -1.491 174.074 175.510 0.092 0.000 1.002 19 N CA -0.599 52.513 53.050 0.103 0.000 0.907 19 N CB 1.632 40.125 38.487 0.009 0.000 1.161 19 N HN 0.215 nan 8.380 nan 0.000 0.488 20 F N 1.285 121.202 119.950 -0.055 0.000 2.422 20 F HA 0.391 4.918 4.527 -0.000 0.000 0.333 20 F C 0.410 176.182 175.800 -0.046 0.000 1.095 20 F CA -0.508 57.458 58.000 -0.056 0.000 1.038 20 F CB 1.466 40.432 39.000 -0.057 0.000 1.156 20 F HN 0.217 nan 8.300 nan 0.000 0.483 21 Q N 1.009 120.866 119.800 0.095 0.000 2.305 21 Q HA 0.575 4.915 4.340 -0.000 0.000 0.271 21 Q C 0.274 176.287 176.000 0.021 0.000 1.046 21 Q CA -0.470 55.358 55.803 0.041 0.000 0.798 21 Q CB 2.629 31.369 28.738 0.003 0.000 1.286 21 Q HN 0.934 nan 8.270 nan 0.000 0.435 22 G N 2.370 111.177 108.800 0.012 0.000 2.528 22 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.262 22 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.262 22 G C -0.304 174.600 174.900 0.007 0.000 1.200 22 G CA 0.080 45.177 45.100 -0.006 0.000 0.951 22 G HN 0.723 nan 8.290 nan 0.000 0.566 23 D N 1.009 121.403 120.400 -0.011 0.000 2.395 23 D HA 0.301 4.941 4.640 -0.000 0.000 0.250 23 D C 1.244 177.552 176.300 0.013 0.000 1.203 23 D CA 0.335 54.331 54.000 -0.006 0.000 0.872 23 D CB -0.233 40.550 40.800 -0.027 0.000 0.941 23 D HN 0.472 nan 8.370 nan 0.000 0.504 24 V N 0.204 120.148 119.914 0.049 0.000 2.924 24 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 24 V C 0.841 177.022 176.094 0.146 0.000 1.073 24 V CA -0.051 62.304 62.300 0.092 0.000 1.098 24 V CB 1.534 33.441 31.823 0.139 0.000 1.000 24 V HN 0.208 nan 8.190 nan 0.000 0.484 25 T N 2.527 117.167 114.554 0.143 0.000 3.435 25 T HA 0.383 4.733 4.350 -0.000 0.000 0.344 25 T C -1.140 173.636 174.700 0.126 0.000 1.211 25 T CA -0.393 61.776 62.100 0.116 0.000 1.104 25 T CB 1.253 70.152 68.868 0.052 0.000 1.196 25 T HN 0.390 nan 8.240 nan 0.000 0.471 26 V N 6.098 126.097 119.914 0.141 0.000 2.649 26 V HA 0.476 4.596 4.120 -0.000 0.000 0.292 26 V C 0.609 176.754 176.094 0.084 0.000 1.055 26 V CA -0.397 61.986 62.300 0.139 0.000 1.023 26 V CB 1.150 33.068 31.823 0.159 0.000 0.992 26 V HN 0.794 nan 8.190 nan 0.000 0.480 27 L N 3.037 124.311 121.223 0.085 0.000 2.416 27 L HA 0.350 4.690 4.340 -0.000 0.000 0.263 27 L C 1.601 178.509 176.870 0.063 0.000 1.065 27 L CA -0.253 54.625 54.840 0.063 0.000 0.798 27 L CB 1.570 43.666 42.059 0.061 0.000 1.267 27 L HN 0.801 nan 8.230 nan 0.000 0.467 28 S N -1.330 114.399 115.700 0.049 0.000 2.507 28 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 28 S C 0.962 175.592 174.600 0.050 0.000 0.988 28 S CA 0.964 59.190 58.200 0.044 0.000 0.944 28 S CB -0.796 62.423 63.200 0.032 0.000 0.762 28 S HN 0.848 nan 8.310 nan 0.000 0.526 29 N N 0.117 118.851 118.700 0.058 0.000 2.270 29 N HA 0.323 5.063 4.740 -0.000 0.000 0.198 29 N C 1.093 176.650 175.510 0.078 0.000 1.117 29 N CA 0.193 53.278 53.050 0.059 0.000 0.845 29 N CB 0.124 38.643 38.487 0.054 0.000 0.980 29 N HN 0.478 nan 8.380 nan 0.000 0.486 30 G N 0.502 109.362 108.800 0.099 0.000 2.132 30 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.234 30 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.234 30 G C -0.764 174.265 174.900 0.214 0.000 0.989 30 G CA -0.361 44.822 45.100 0.139 0.000 0.676 30 G HN 0.530 nan 8.290 nan 0.000 0.522 31 N N -0.267 118.540 118.700 0.179 0.000 2.473 31 N HA 0.588 5.328 4.740 -0.000 0.000 0.291 31 N C 0.152 175.747 175.510 0.142 0.000 1.083 31 N CA -0.705 52.462 53.050 0.194 0.000 0.951 31 N CB 1.186 39.746 38.487 0.122 0.000 1.164 31 N HN 0.179 nan 8.380 nan 0.000 0.480 32 I N 1.695 122.299 120.570 0.057 0.000 2.395 32 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 32 I C 0.285 176.367 176.117 -0.059 0.000 1.023 32 I CA -0.245 61.007 61.300 -0.080 0.000 1.350 32 I CB 1.131 38.877 38.000 -0.423 0.000 1.409 32 I HN 0.434 nan 8.210 nan 0.000 0.507 33 Q N 5.992 125.786 119.800 -0.010 0.000 2.307 33 Q HA 0.370 4.710 4.340 -0.000 0.000 0.262 33 Q C -0.176 175.814 176.000 -0.016 0.000 0.961 33 Q CA -0.545 55.261 55.803 0.005 0.000 0.882 33 Q CB 1.657 30.413 28.738 0.030 0.000 1.264 33 Q HN 0.740 nan 8.270 nan 0.000 0.446 34 L N 2.253 123.463 121.223 -0.021 0.000 2.249 34 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 34 L C 0.868 177.705 176.870 -0.055 0.000 1.090 34 L CA 0.734 55.536 54.840 -0.063 0.000 0.802 34 L CB 0.238 42.229 42.059 -0.113 0.000 0.947 34 L HN 0.730 nan 8.230 nan 0.000 0.453 35 T N -3.245 111.302 114.554 -0.011 0.000 2.863 35 T HA 0.275 4.625 4.350 -0.000 0.000 0.285 35 T C -0.361 174.334 174.700 -0.008 0.000 1.009 35 T CA -0.791 61.293 62.100 -0.027 0.000 0.989 35 T CB 2.172 71.010 68.868 -0.049 0.000 1.004 35 T HN -0.082 nan 8.240 nan 0.000 0.455 36 N N 2.124 120.806 118.700 -0.030 0.000 2.488 36 N HA 0.123 4.863 4.740 -0.000 0.000 0.274 36 N C 0.438 175.910 175.510 -0.063 0.000 1.111 36 N CA -0.542 52.488 53.050 -0.033 0.000 0.974 36 N CB 0.968 39.437 38.487 -0.031 0.000 1.089 36 N HN 0.530 nan 8.380 nan 0.000 0.465 37 L N 3.202 124.382 121.223 -0.072 0.000 2.478 37 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 37 L C 1.533 178.305 176.870 -0.164 0.000 1.140 37 L CA 0.644 55.397 54.840 -0.146 0.000 0.842 37 L CB -0.366 41.623 42.059 -0.117 0.000 0.953 37 L HN 0.576 nan 8.230 nan 0.000 0.452 38 N N -0.321 118.331 118.700 -0.081 0.000 2.336 38 N HA 0.051 4.791 4.740 -0.000 0.000 0.189 38 N C 0.175 175.658 175.510 -0.045 0.000 1.113 38 N CA 0.211 53.233 53.050 -0.046 0.000 0.858 38 N CB 0.535 39.014 38.487 -0.013 0.000 0.970 38 N HN 0.352 nan 8.380 nan 0.000 0.471 39 K N 0.693 121.054 120.400 -0.065 0.000 2.164 39 K HA 0.410 4.730 4.320 -0.000 0.000 0.258 39 K C -0.449 176.115 176.600 -0.061 0.000 0.951 39 K CA -0.609 55.648 56.287 -0.051 0.000 0.844 39 K CB 2.681 35.154 32.500 -0.045 0.000 1.099 39 K HN -0.280 nan 8.250 nan 0.000 0.435 40 V N 3.690 123.581 119.914 -0.038 0.000 2.455 40 V HA 0.042 4.162 4.120 -0.000 0.000 0.273 40 V C 0.353 176.425 176.094 -0.038 0.000 1.045 40 V CA -0.129 62.151 62.300 -0.034 0.000 0.976 40 V CB -0.125 31.691 31.823 -0.012 0.000 0.993 40 V HN 0.927 nan 8.190 nan 0.000 0.475 41 N N 2.320 120.991 118.700 -0.048 0.000 2.771 41 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 41 N C 0.214 175.690 175.510 -0.056 0.000 1.069 41 N CA 0.477 53.499 53.050 -0.046 0.000 0.688 41 N CB -0.315 38.154 38.487 -0.030 0.000 0.928 41 N HN 0.706 nan 8.380 nan 0.000 0.551 42 S N 0.253 115.911 115.700 -0.070 0.000 2.576 42 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 42 S C 0.080 174.627 174.600 -0.089 0.000 1.339 42 S CA -0.169 57.987 58.200 -0.073 0.000 1.039 42 S CB 1.107 64.262 63.200 -0.076 0.000 0.902 42 S HN 0.196 nan 8.310 nan 0.000 0.516 43 V N 2.484 122.346 119.914 -0.086 0.000 2.932 43 V HA 0.836 4.956 4.120 -0.000 0.000 0.307 43 V C 0.252 176.291 176.094 -0.092 0.000 1.147 43 V CA -0.366 61.869 62.300 -0.108 0.000 0.951 43 V CB 2.087 33.845 31.823 -0.108 0.000 1.031 43 V HN 1.092 nan 8.190 nan 0.000 0.426 44 G N 3.198 111.933 108.800 -0.108 0.000 2.760 44 G HA2 0.715 4.675 3.960 -0.000 0.000 0.296 44 G HA3 0.715 4.675 3.960 -0.000 0.000 0.296 44 G C -1.474 173.369 174.900 -0.095 0.000 1.427 44 G CA -0.779 44.272 45.100 -0.081 0.000 1.109 44 G HN 0.585 nan 8.290 nan 0.000 0.553 45 R N 0.085 120.540 120.500 -0.075 0.000 2.888 45 R HA 0.821 5.161 4.340 -0.000 0.000 0.266 45 R C -1.616 174.606 176.300 -0.131 0.000 1.020 45 R CA -1.079 54.988 56.100 -0.056 0.000 0.963 45 R CB 2.873 33.182 30.300 0.014 0.000 1.197 45 R HN 0.499 nan 8.270 nan 0.000 0.481 46 V N 3.524 123.341 119.914 -0.161 0.000 2.569 46 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 46 V C -1.463 174.516 176.094 -0.190 0.000 1.044 46 V CA -0.600 61.510 62.300 -0.317 0.000 0.874 46 V CB 1.602 33.110 31.823 -0.525 0.000 1.002 46 V HN 0.561 nan 8.190 nan 0.000 0.424 47 L N 5.752 126.890 121.223 -0.142 0.000 2.341 47 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 47 L C -1.003 175.903 176.870 0.061 0.000 1.009 47 L CA -1.080 53.724 54.840 -0.060 0.000 0.819 47 L CB 1.932 43.942 42.059 -0.082 0.000 1.323 47 L HN 0.712 nan 8.230 nan 0.000 0.425 48 Y N 1.570 121.905 120.300 0.058 0.000 2.587 48 Y HA 0.245 4.795 4.550 -0.000 0.000 0.344 48 Y C 1.159 177.016 175.900 -0.071 0.000 1.061 48 Y CA 0.056 58.122 58.100 -0.056 0.000 1.370 48 Y CB 1.111 39.450 38.460 -0.202 0.000 1.163 48 Y HN 0.775 nan 8.280 nan 0.000 0.527 49 A N 6.839 129.381 122.820 -0.463 0.000 1.893 49 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 49 A C 1.499 178.860 177.584 -0.373 0.000 1.309 49 A CA 1.923 53.736 52.037 -0.373 0.000 0.681 49 A CB -0.826 17.974 19.000 -0.332 0.000 0.842 49 A HN 0.835 nan 8.150 nan 0.000 0.468 50 M N 1.800 121.032 119.600 -0.614 0.000 2.246 50 M HA 0.199 4.679 4.480 -0.000 0.000 0.350 50 M C -2.355 173.913 176.300 -0.053 0.000 1.406 50 M CA -1.845 53.286 55.300 -0.281 0.000 1.089 50 M CB 0.829 33.297 32.600 -0.220 0.000 1.782 50 M HN 0.158 nan 8.290 nan 0.000 0.457 51 P HA 0.201 nan 4.420 nan 0.000 0.278 51 P C -1.274 176.103 177.300 0.129 0.000 1.238 51 P CA -0.389 62.754 63.100 0.071 0.000 0.794 51 P CB 1.042 32.751 31.700 0.016 0.000 0.955 52 V N 3.764 123.791 119.914 0.188 0.000 2.472 52 V HA 0.361 4.481 4.120 -0.000 0.000 0.290 52 V C 0.957 177.161 176.094 0.183 0.000 1.037 52 V CA -0.762 61.668 62.300 0.218 0.000 0.908 52 V CB 1.264 33.270 31.823 0.306 0.000 0.985 52 V HN 0.540 nan 8.190 nan 0.000 0.454 53 R N 4.539 125.127 120.500 0.146 0.000 2.248 53 R HA 0.352 4.692 4.340 -0.000 0.000 0.337 53 R C 0.834 177.242 176.300 0.179 0.000 1.106 53 R CA -0.269 55.886 56.100 0.092 0.000 0.959 53 R CB 0.239 30.565 30.300 0.042 0.000 1.075 53 R HN 0.873 nan 8.270 nan 0.000 0.480 54 I N 2.607 123.316 120.570 0.231 0.000 3.684 54 I HA 0.314 4.484 4.170 -0.000 0.000 0.304 54 I C -0.296 176.110 176.117 0.483 0.000 1.278 54 I CA -0.473 61.056 61.300 0.382 0.000 1.272 54 I CB -0.184 38.084 38.000 0.446 0.000 1.029 54 I HN 0.499 nan 8.210 nan 0.000 0.458 55 W N 0.268 121.649 121.300 0.136 0.000 3.064 55 W HA 0.565 5.225 4.660 -0.000 0.000 0.328 55 W C -2.086 174.485 176.519 0.086 0.000 1.210 55 W CA -1.038 56.375 57.345 0.113 0.000 1.178 55 W CB 0.463 29.989 29.460 0.110 0.000 1.416 55 W HN -0.181 nan 8.180 nan 0.000 0.568 56 S N 0.695 116.591 115.700 0.327 0.000 2.557 56 S HA 0.384 4.854 4.470 -0.000 0.000 0.291 56 S C 0.811 175.584 174.600 0.289 0.000 1.116 56 S CA 0.270 58.528 58.200 0.096 0.000 0.992 56 S CB 1.703 64.954 63.200 0.086 0.000 1.028 56 S HN 0.899 nan 8.310 nan 0.000 0.484 57 S N 4.281 120.054 115.700 0.120 0.000 2.423 57 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 57 S C 1.923 176.626 174.600 0.172 0.000 1.014 57 S CA 0.859 59.225 58.200 0.277 0.000 0.965 57 S CB -0.600 62.687 63.200 0.145 0.000 0.785 57 S HN 0.996 nan 8.310 nan 0.000 0.495 58 A N 2.022 124.904 122.820 0.103 0.000 1.898 58 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 58 A C 2.532 180.170 177.584 0.090 0.000 1.181 58 A CA 1.955 54.038 52.037 0.078 0.000 0.620 58 A CB -1.299 17.730 19.000 0.048 0.000 0.819 58 A HN 0.780 nan 8.150 nan 0.000 0.442 59 T N -5.224 109.397 114.554 0.112 0.000 3.037 59 T HA 0.397 4.747 4.350 -0.000 0.000 0.252 59 T C 1.521 176.297 174.700 0.127 0.000 1.073 59 T CA 1.143 63.306 62.100 0.106 0.000 1.091 59 T CB 0.109 69.038 68.868 0.101 0.000 0.935 59 T HN 1.680 nan 8.240 nan 0.000 0.488 60 G N 1.690 110.603 108.800 0.188 0.000 2.168 60 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 60 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 60 G C -0.080 174.915 174.900 0.158 0.000 0.977 60 G CA 0.205 45.412 45.100 0.178 0.000 0.659 60 G HN 0.699 nan 8.290 nan 0.000 0.533 61 N N -0.845 117.967 118.700 0.187 0.000 2.513 61 N HA 0.528 5.268 4.740 -0.000 0.000 0.274 61 N C -0.103 175.553 175.510 0.243 0.000 1.189 61 N CA -0.235 52.915 53.050 0.167 0.000 0.975 61 N CB 1.514 40.086 38.487 0.142 0.000 1.157 61 N HN 0.089 nan 8.380 nan 0.000 0.465 62 V N 0.567 120.603 119.914 0.204 0.000 3.001 62 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 62 V C -0.283 175.969 176.094 0.263 0.000 1.099 62 V CA -0.862 61.602 62.300 0.273 0.000 0.989 62 V CB 1.764 33.714 31.823 0.211 0.000 1.040 62 V HN 0.759 nan 8.190 nan 0.000 0.434 63 A N 1.670 124.693 122.820 0.339 0.000 2.312 63 A HA 0.822 5.142 4.320 -0.000 0.000 0.328 63 A C -0.008 177.804 177.584 0.380 0.000 1.158 63 A CA -0.358 51.867 52.037 0.314 0.000 0.821 63 A CB 1.053 20.251 19.000 0.330 0.000 1.170 63 A HN 0.735 nan 8.150 nan 0.000 0.490 64 S N 0.090 115.939 115.700 0.248 0.000 2.608 64 S HA 0.813 5.283 4.470 -0.000 0.000 0.291 64 S C -0.856 173.857 174.600 0.189 0.000 1.146 64 S CA -0.252 58.047 58.200 0.165 0.000 1.043 64 S CB 0.784 63.988 63.200 0.006 0.000 1.037 64 S HN 0.876 nan 8.310 nan 0.000 0.520 65 F N 0.672 120.694 119.950 0.119 0.000 2.619 65 F HA 0.820 5.347 4.527 -0.000 0.000 0.308 65 F C -1.701 174.009 175.800 -0.150 0.000 1.097 65 F CA -1.488 56.429 58.000 -0.138 0.000 0.953 65 F CB 0.680 39.523 39.000 -0.263 0.000 1.287 65 F HN 0.376 nan 8.300 nan 0.000 0.446 66 L N 2.247 123.452 121.223 -0.029 0.000 2.346 66 L HA 0.893 5.233 4.340 -0.000 0.000 0.276 66 L C -0.765 176.045 176.870 -0.100 0.000 1.006 66 L CA 0.031 54.851 54.840 -0.032 0.000 0.817 66 L CB 1.908 43.908 42.059 -0.098 0.000 1.272 66 L HN 1.045 nan 8.230 nan 0.000 0.421 67 T N 2.630 117.218 114.554 0.058 0.000 3.159 67 T HA 0.742 5.092 4.350 -0.000 0.000 0.343 67 T C -1.546 173.240 174.700 0.142 0.000 1.364 67 T CA -0.079 62.084 62.100 0.105 0.000 1.102 67 T CB 0.860 69.903 68.868 0.292 0.000 1.263 67 T HN 0.919 nan 8.240 nan 0.000 0.477 68 S N 3.027 118.837 115.700 0.184 0.000 2.569 68 S HA 0.982 5.452 4.470 -0.000 0.000 0.280 68 S C -1.190 173.584 174.600 0.290 0.000 1.111 68 S CA -0.882 57.338 58.200 0.034 0.000 0.887 68 S CB 1.641 64.821 63.200 -0.034 0.000 1.095 68 S HN 0.993 nan 8.310 nan 0.000 0.476 69 F N -1.535 118.525 119.950 0.184 0.000 2.693 69 F HA 0.861 5.388 4.527 -0.000 0.000 0.309 69 F C -0.762 175.071 175.800 0.054 0.000 1.129 69 F CA -0.926 57.197 58.000 0.205 0.000 0.948 69 F CB 0.987 40.115 39.000 0.214 0.000 1.315 69 F HN 0.798 nan 8.300 nan 0.000 0.447 70 S N 1.291 117.153 115.700 0.270 0.000 2.566 70 S HA 0.945 5.415 4.470 -0.000 0.000 0.298 70 S C -1.210 173.483 174.600 0.154 0.000 1.083 70 S CA -0.560 57.671 58.200 0.052 0.000 0.978 70 S CB 2.268 65.468 63.200 -0.000 0.000 1.073 70 S HN 1.426 nan 8.310 nan 0.000 0.491 71 F N -1.332 118.642 119.950 0.040 0.000 2.711 71 F HA 0.848 5.375 4.527 -0.000 0.000 0.313 71 F C -1.061 174.749 175.800 0.017 0.000 1.141 71 F CA -0.996 57.001 58.000 -0.004 0.000 0.941 71 F CB 1.272 40.235 39.000 -0.062 0.000 1.349 71 F HN 0.809 nan 8.300 nan 0.000 0.464 72 E N 2.103 122.529 120.200 0.378 0.000 2.290 72 E HA 0.580 4.930 4.350 -0.000 0.000 0.274 72 E C -1.953 174.785 176.600 0.230 0.000 0.889 72 E CA -0.903 55.644 56.400 0.245 0.000 0.760 72 E CB 2.056 31.823 29.700 0.110 0.000 1.206 72 E HN 0.824 nan 8.360 nan 0.000 0.419 73 M N 3.693 123.410 119.600 0.194 0.000 2.326 73 M HA 0.434 4.914 4.480 -0.000 0.000 0.306 73 M C -0.785 175.523 176.300 0.013 0.000 1.054 73 M CA -0.729 54.598 55.300 0.045 0.000 0.922 73 M CB 2.351 34.990 32.600 0.064 0.000 1.632 73 M HN 0.330 nan 8.290 nan 0.000 0.436 74 K N 1.485 121.861 120.400 -0.041 0.000 2.469 74 K HA 0.437 4.757 4.320 -0.000 0.000 0.254 74 K C -1.487 175.097 176.600 -0.027 0.000 0.939 74 K CA -0.682 55.594 56.287 -0.018 0.000 0.812 74 K CB 2.084 34.584 32.500 -0.000 0.000 1.301 74 K HN 0.521 nan 8.250 nan 0.000 0.433 75 D N 2.056 122.454 120.400 -0.002 0.000 2.398 75 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 75 D C -0.017 176.304 176.300 0.035 0.000 1.227 75 D CA 0.113 54.122 54.000 0.016 0.000 0.980 75 D CB 0.576 41.389 40.800 0.022 0.000 1.106 75 D HN 0.545 nan 8.370 nan 0.000 0.493 76 I N -4.124 116.486 120.570 0.068 0.000 2.752 76 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 76 I C -1.203 174.976 176.117 0.103 0.000 1.507 76 I CA -1.195 60.161 61.300 0.094 0.000 1.038 76 I CB 1.596 39.678 38.000 0.138 0.000 1.390 76 I HN 0.029 nan 8.210 nan 0.000 0.435 77 K N 3.192 123.617 120.400 0.042 0.000 2.237 77 K HA 0.304 4.624 4.320 -0.000 0.000 0.270 77 K C -0.723 175.812 176.600 -0.109 0.000 1.015 77 K CA -0.322 55.942 56.287 -0.038 0.000 0.949 77 K CB 0.915 33.388 32.500 -0.045 0.000 0.976 77 K HN 0.575 nan 8.250 nan 0.000 0.472 78 D N 0.744 120.873 120.400 -0.453 0.000 2.491 78 D HA 0.096 4.736 4.640 -0.000 0.000 0.228 78 D C -0.994 175.034 176.300 -0.454 0.000 1.183 78 D CA -0.056 53.701 54.000 -0.405 0.000 0.827 78 D CB 0.084 40.638 40.800 -0.410 0.000 0.989 78 D HN 0.346 nan 8.370 nan 0.000 0.494 79 Y N 0.624 120.917 120.300 -0.010 0.000 2.334 79 Y HA 0.318 4.868 4.550 -0.000 0.000 0.328 79 Y C 0.601 176.491 175.900 -0.018 0.000 1.130 79 Y CA -1.307 56.781 58.100 -0.019 0.000 1.163 79 Y CB 0.716 39.161 38.460 -0.025 0.000 1.207 79 Y HN -0.146 nan 8.280 nan 0.000 0.471 80 D N 3.914 124.391 120.400 0.129 0.000 2.350 80 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 80 D C -2.567 173.767 176.300 0.056 0.000 1.119 80 D CA -1.797 52.249 54.000 0.075 0.000 0.886 80 D CB 0.718 41.541 40.800 0.039 0.000 1.195 80 D HN 0.204 nan 8.370 nan 0.000 0.437 81 P HA 0.322 nan 4.420 nan 0.000 0.270 81 P C -1.117 176.228 177.300 0.076 0.000 1.242 81 P CA 0.100 63.237 63.100 0.061 0.000 0.768 81 P CB 0.730 32.469 31.700 0.064 0.000 0.820 82 A N 3.253 126.101 122.820 0.047 0.000 2.605 82 A HA 0.486 4.806 4.320 -0.000 0.000 0.294 82 A C -0.594 177.089 177.584 0.165 0.000 1.062 82 A CA -0.531 51.551 52.037 0.076 0.000 0.682 82 A CB 0.939 19.812 19.000 -0.211 0.000 1.278 82 A HN 0.358 nan 8.150 nan 0.000 0.410 83 D N -0.052 120.456 120.400 0.181 0.000 2.433 83 D HA 0.458 5.098 4.640 -0.000 0.000 0.211 83 D C 0.747 177.186 176.300 0.233 0.000 1.114 83 D CA 1.329 55.449 54.000 0.200 0.000 0.837 83 D CB 1.044 41.942 40.800 0.163 0.000 0.984 83 D HN 1.444 nan 8.370 nan 0.000 0.505 84 G N 0.019 109.009 108.800 0.317 0.000 2.343 84 G HA2 0.011 3.971 3.960 -0.000 0.000 0.562 84 G HA3 0.011 3.971 3.960 -0.000 0.000 0.562 84 G C -1.415 173.573 174.900 0.146 0.000 1.269 84 G CA -1.024 44.254 45.100 0.296 0.000 1.011 84 G HN 0.051 nan 8.290 nan 0.000 0.498 85 I N 0.277 120.913 120.570 0.110 0.000 2.693 85 I HA 0.758 4.928 4.170 -0.000 0.000 0.303 85 I C -0.086 176.114 176.117 0.139 0.000 1.025 85 I CA -1.038 60.258 61.300 -0.006 0.000 1.086 85 I CB 2.142 40.005 38.000 -0.229 0.000 1.268 85 I HN 0.651 nan 8.210 nan 0.000 0.440 86 I N 4.689 125.327 120.570 0.113 0.000 2.512 86 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 86 I C -1.459 174.762 176.117 0.174 0.000 1.069 86 I CA -0.621 60.782 61.300 0.173 0.000 1.056 86 I CB 1.664 39.677 38.000 0.022 0.000 1.229 86 I HN 0.467 nan 8.210 nan 0.000 0.429 87 F N 9.958 129.935 119.950 0.046 0.000 2.427 87 F HA 0.617 5.144 4.527 -0.000 0.000 0.352 87 F C -1.109 174.625 175.800 -0.109 0.000 1.100 87 F CA -0.451 57.337 58.000 -0.354 0.000 1.191 87 F CB 0.656 39.464 39.000 -0.321 0.000 1.128 87 F HN 0.354 nan 8.300 nan 0.000 0.533 88 F N 5.178 124.459 119.950 -1.115 0.000 2.664 88 F HA 0.828 5.355 4.527 -0.000 0.000 0.317 88 F C -1.964 173.306 175.800 -0.883 0.000 1.108 88 F CA -1.704 55.813 58.000 -0.805 0.000 0.957 88 F CB 1.213 39.934 39.000 -0.465 0.000 1.365 88 F HN 0.252 nan 8.300 nan 0.000 0.475 89 I N 1.820 122.139 120.570 -0.418 0.000 2.533 89 I HA 0.827 4.997 4.170 -0.000 0.000 0.290 89 I C -0.553 175.489 176.117 -0.126 0.000 1.056 89 I CA -0.940 59.992 61.300 -0.613 0.000 1.057 89 I CB 1.678 39.240 38.000 -0.730 0.000 1.240 89 I HN 1.049 nan 8.210 nan 0.000 0.423 90 A N 6.369 129.098 122.820 -0.152 0.000 2.588 90 A HA 0.899 5.219 4.320 -0.000 0.000 0.290 90 A C -3.001 174.499 177.584 -0.139 0.000 1.136 90 A CA -1.646 50.363 52.037 -0.046 0.000 0.681 90 A CB 1.512 20.597 19.000 0.142 0.000 1.282 90 A HN 0.384 nan 8.150 nan 0.000 0.421 91 P HA 0.119 nan 4.420 nan 0.000 0.269 91 P C 0.462 177.708 177.300 -0.090 0.000 1.215 91 P CA 0.301 63.304 63.100 -0.162 0.000 0.780 91 P CB 0.414 31.990 31.700 -0.207 0.000 0.898 92 E N 1.499 121.657 120.200 -0.069 0.000 2.267 92 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 92 E C 0.528 177.105 176.600 -0.038 0.000 0.998 92 E CA 1.685 58.057 56.400 -0.048 0.000 0.830 92 E CB -0.628 29.048 29.700 -0.040 0.000 0.751 92 E HN 0.488 nan 8.360 nan 0.000 0.491 93 D N 0.438 120.815 120.400 -0.038 0.000 2.348 93 D HA -0.070 4.569 4.640 -0.000 0.000 0.211 93 D C 0.621 176.907 176.300 -0.023 0.000 0.998 93 D CA 0.329 54.313 54.000 -0.027 0.000 0.873 93 D CB -0.282 40.505 40.800 -0.022 0.000 0.925 93 D HN 0.027 nan 8.370 nan 0.000 0.524 94 T N 0.508 115.046 114.554 -0.026 0.000 2.723 94 T HA -0.087 4.263 4.350 -0.000 0.000 0.260 94 T C -0.238 174.452 174.700 -0.017 0.000 1.019 94 T CA 0.520 62.608 62.100 -0.019 0.000 1.155 94 T CB 0.113 68.989 68.868 0.013 0.000 1.024 94 T HN 0.115 nan 8.240 nan 0.000 0.491 95 Q N 3.145 122.923 119.800 -0.037 0.000 2.587 95 Q HA 0.474 4.814 4.340 -0.000 0.000 0.293 95 Q C 0.023 175.977 176.000 -0.078 0.000 1.083 95 Q CA -0.873 54.904 55.803 -0.042 0.000 0.792 95 Q CB 1.793 30.512 28.738 -0.031 0.000 1.484 95 Q HN 0.729 nan 8.270 nan 0.000 0.446 96 I N 2.676 123.199 120.570 -0.078 0.000 2.618 96 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 96 I C -1.823 174.242 176.117 -0.087 0.000 1.146 96 I CA -1.413 59.823 61.300 -0.106 0.000 1.425 96 I CB 0.151 38.098 38.000 -0.089 0.000 1.383 96 I HN 0.201 nan 8.210 nan 0.000 0.562 97 P HA -0.033 nan 4.420 nan 0.000 0.263 97 P C -0.467 176.804 177.300 -0.048 0.000 1.175 97 P CA -0.096 62.963 63.100 -0.069 0.000 0.761 97 P CB 0.431 32.084 31.700 -0.078 0.000 0.794 98 A N 3.818 126.619 122.820 -0.032 0.000 2.548 98 A HA 0.397 4.717 4.320 -0.000 0.000 0.247 98 A C 1.407 178.979 177.584 -0.020 0.000 1.067 98 A CA 0.464 52.487 52.037 -0.023 0.000 0.757 98 A CB -1.149 17.842 19.000 -0.015 0.000 0.996 98 A HN 0.931 nan 8.150 nan 0.000 0.504 99 G N 2.325 111.113 108.800 -0.020 0.000 2.371 99 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.299 99 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.299 99 G C 0.379 175.269 174.900 -0.018 0.000 1.014 99 G CA 0.613 45.704 45.100 -0.016 0.000 1.097 99 G HN 1.657 nan 8.290 nan 0.000 0.512 100 S N -0.505 115.178 115.700 -0.029 0.000 2.488 100 S HA 0.343 4.813 4.470 -0.000 0.000 0.278 100 S C 1.963 176.549 174.600 -0.024 0.000 1.259 100 S CA -0.114 58.065 58.200 -0.034 0.000 1.061 100 S CB -0.079 63.084 63.200 -0.063 0.000 0.910 100 S HN 0.979 nan 8.310 nan 0.000 0.491 101 I N 3.468 124.035 120.570 -0.005 0.000 3.334 101 I HA 0.249 4.419 4.170 -0.000 0.000 0.282 101 I C 1.458 177.574 176.117 -0.002 0.000 1.313 101 I CA 0.193 61.496 61.300 0.004 0.000 1.396 101 I CB -1.407 36.609 38.000 0.027 0.000 1.054 101 I HN 0.819 nan 8.210 nan 0.000 0.495 102 G N 1.790 110.578 108.800 -0.019 0.000 2.677 102 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.321 102 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.321 102 G C 0.960 175.861 174.900 0.001 0.000 1.181 102 G CA 0.855 45.934 45.100 -0.035 0.000 0.965 102 G HN 1.295 nan 8.290 nan 0.000 0.548 103 G N -0.451 108.352 108.800 0.004 0.000 2.698 103 G HA2 0.076 4.036 3.960 -0.000 0.000 0.337 103 G HA3 0.076 4.036 3.960 -0.000 0.000 0.337 103 G C 1.819 176.779 174.900 0.101 0.000 1.286 103 G CA 2.549 47.675 45.100 0.044 0.000 1.000 103 G HN 2.412 nan 8.290 nan 0.000 0.547 104 G N -0.450 108.484 108.800 0.223 0.000 3.088 104 G HA2 0.325 4.285 3.960 -0.000 0.000 0.212 104 G HA3 0.325 4.285 3.960 -0.000 0.000 0.212 104 G C 1.595 176.639 174.900 0.240 0.000 1.173 104 G CA 1.743 47.036 45.100 0.321 0.000 0.779 104 G HN 1.643 nan 8.290 nan 0.000 0.540 105 T N -1.107 113.523 114.554 0.126 0.000 3.085 105 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 105 T C 1.624 176.237 174.700 -0.145 0.000 1.127 105 T CA 0.375 62.445 62.100 -0.050 0.000 1.103 105 T CB -0.333 68.504 68.868 -0.052 0.000 0.921 105 T HN 0.455 nan 8.240 nan 0.000 0.510 106 L N 0.174 121.334 121.223 -0.105 0.000 4.179 106 L HA -0.228 4.112 4.340 -0.000 0.000 0.418 106 L C 1.390 178.098 176.870 -0.269 0.000 1.168 106 L CA 0.397 55.135 54.840 -0.170 0.000 0.972 106 L CB -2.554 39.407 42.059 -0.163 0.000 2.005 106 L HN 0.660 nan 8.230 nan 0.000 0.935 107 G N -0.818 107.834 108.800 -0.247 0.000 2.168 107 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.257 107 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.257 107 G C 0.533 175.169 174.900 -0.439 0.000 0.997 107 G CA 0.750 45.680 45.100 -0.282 0.000 0.708 107 G HN 1.104 nan 8.290 nan 0.000 0.520 108 V N -3.126 116.455 119.914 -0.555 0.000 3.485 108 V HA 0.650 4.770 4.120 -0.000 0.000 0.280 108 V C 0.875 176.630 176.094 -0.564 0.000 1.495 108 V CA 1.197 62.981 62.300 -0.861 0.000 1.018 108 V CB 0.314 31.165 31.823 -1.621 0.000 0.818 108 V HN 1.421 nan 8.190 nan 0.000 0.436 109 S N 1.030 116.553 115.700 -0.295 0.000 2.709 109 S HA 0.695 5.165 4.470 -0.000 0.000 0.302 109 S C -0.595 173.964 174.600 -0.068 0.000 1.127 109 S CA -0.037 58.117 58.200 -0.077 0.000 0.905 109 S CB 2.225 65.410 63.200 -0.024 0.000 1.151 109 S HN 0.510 nan 8.310 nan 0.000 0.510 110 D N 0.282 120.669 120.400 -0.022 0.000 2.425 110 D HA 0.295 4.935 4.640 -0.000 0.000 0.274 110 D C 1.106 177.427 176.300 0.036 0.000 1.242 110 D CA -0.309 53.690 54.000 -0.001 0.000 1.060 110 D CB -0.940 39.865 40.800 0.009 0.000 1.112 110 D HN 0.444 nan 8.370 nan 0.000 0.561 111 T N -1.189 113.403 114.554 0.063 0.000 2.915 111 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 111 T C 1.414 176.234 174.700 0.199 0.000 1.071 111 T CA 0.769 62.943 62.100 0.123 0.000 1.132 111 T CB -0.091 68.824 68.868 0.079 0.000 0.878 111 T HN 0.253 nan 8.240 nan 0.000 0.479 112 K N 0.378 120.855 120.400 0.127 0.000 2.418 112 K HA 0.159 4.479 4.320 -0.000 0.000 0.195 112 K C 1.668 178.324 176.600 0.094 0.000 1.035 112 K CA 0.605 56.976 56.287 0.141 0.000 1.003 112 K CB -0.063 32.476 32.500 0.064 0.000 0.793 112 K HN 0.490 nan 8.250 nan 0.000 0.494 113 G N 0.654 109.414 108.800 -0.067 0.000 2.141 113 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.231 113 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.231 113 G C 0.074 174.876 174.900 -0.163 0.000 0.984 113 G CA 0.233 45.094 45.100 -0.398 0.000 0.660 113 G HN 0.504 nan 8.290 nan 0.000 0.525 114 A N -0.542 122.246 122.820 -0.054 0.000 2.324 114 A HA 1.033 5.353 4.320 -0.000 0.000 0.330 114 A C 0.638 178.260 177.584 0.064 0.000 1.165 114 A CA 0.560 52.586 52.037 -0.019 0.000 0.813 114 A CB 1.752 20.730 19.000 -0.036 0.000 1.197 114 A HN 1.895 nan 8.150 nan 0.000 0.484 115 G N -0.554 108.318 108.800 0.119 0.000 2.682 115 G HA2 0.514 4.474 3.960 -0.000 0.000 0.303 115 G HA3 0.514 4.474 3.960 -0.000 0.000 0.303 115 G C -1.454 173.545 174.900 0.165 0.000 1.341 115 G CA -0.468 44.789 45.100 0.261 0.000 0.784 115 G HN 0.941 nan 8.290 nan 0.000 0.497 116 H N -0.270 118.898 119.070 0.164 0.000 2.645 116 H HA 0.593 5.149 4.556 -0.000 0.000 0.257 116 H C -1.000 174.408 175.328 0.132 0.000 1.269 116 H CA -0.933 55.130 56.048 0.025 0.000 1.409 116 H CB 0.146 29.921 29.762 0.022 0.000 1.434 116 H HN 0.496 nan 8.280 nan 0.000 0.505 117 F N 1.437 121.437 119.950 0.083 0.000 2.807 117 F HA 0.572 5.099 4.527 -0.000 0.000 0.316 117 F C -2.371 173.419 175.800 -0.017 0.000 1.162 117 F CA -1.109 56.876 58.000 -0.025 0.000 0.910 117 F CB 0.780 39.705 39.000 -0.124 0.000 1.314 117 F HN -0.045 nan 8.300 nan 0.000 0.454 118 V N 1.009 121.007 119.914 0.139 0.000 2.577 118 V HA 0.954 5.074 4.120 -0.000 0.000 0.303 118 V C -0.171 176.018 176.094 0.158 0.000 1.042 118 V CA -0.083 62.246 62.300 0.048 0.000 0.872 118 V CB 1.121 32.943 31.823 -0.002 0.000 0.998 118 V HN 1.381 nan 8.190 nan 0.000 0.423 119 G N 2.242 111.158 108.800 0.193 0.000 2.646 119 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 119 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 119 G C -1.834 173.169 174.900 0.171 0.000 1.445 119 G CA -0.560 44.639 45.100 0.164 0.000 0.814 119 G HN 0.544 nan 8.290 nan 0.000 0.495 120 V N 1.177 121.224 119.914 0.221 0.000 2.347 120 V HA 0.477 4.597 4.120 -0.000 0.000 0.280 120 V C 0.108 176.171 176.094 -0.051 0.000 1.021 120 V CA -0.650 61.713 62.300 0.106 0.000 0.847 120 V CB 0.744 32.720 31.823 0.255 0.000 0.990 120 V HN 0.912 nan 8.190 nan 0.000 0.444 121 E N 3.888 123.961 120.200 -0.213 0.000 2.202 121 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 121 E C -1.476 174.798 176.600 -0.543 0.000 0.951 121 E CA -0.743 55.536 56.400 -0.202 0.000 0.813 121 E CB 1.625 31.300 29.700 -0.043 0.000 1.151 121 E HN 0.438 nan 8.360 nan 0.000 0.398 122 F N 1.525 121.441 119.950 -0.057 0.000 2.438 122 F HA 0.196 4.723 4.527 -0.000 0.000 0.315 122 F C -0.097 175.729 175.800 0.044 0.000 1.258 122 F CA -1.015 56.918 58.000 -0.112 0.000 1.180 122 F CB 0.571 39.435 39.000 -0.227 0.000 1.412 122 F HN 0.462 nan 8.300 nan 0.000 0.544 123 D N 1.353 121.744 120.400 -0.015 0.000 2.417 123 D HA 0.030 4.670 4.640 -0.000 0.000 0.250 123 D C 1.086 177.398 176.300 0.021 0.000 1.166 123 D CA 0.423 54.373 54.000 -0.083 0.000 0.881 123 D CB 1.245 41.805 40.800 -0.400 0.000 1.164 123 D HN 0.466 nan 8.370 nan 0.000 0.467 124 T N 1.279 115.947 114.554 0.190 0.000 3.132 124 T HA 0.156 4.506 4.350 -0.000 0.000 0.274 124 T C -0.196 174.676 174.700 0.288 0.000 1.011 124 T CA -0.508 61.731 62.100 0.232 0.000 0.899 124 T CB -0.372 68.635 68.868 0.232 0.000 1.089 124 T HN 0.312 nan 8.240 nan 0.000 0.543 125 Y N 1.098 121.481 120.300 0.138 0.000 2.396 125 Y HA 0.592 5.142 4.550 -0.000 0.000 0.332 125 Y C -0.630 175.379 175.900 0.181 0.000 1.034 125 Y CA -1.403 56.781 58.100 0.140 0.000 1.057 125 Y CB 2.251 40.781 38.460 0.116 0.000 1.220 125 Y HN 0.078 nan 8.280 nan 0.000 0.440 126 S N 4.500 119.975 115.700 -0.375 0.000 2.455 126 S HA 0.292 4.762 4.470 -0.000 0.000 0.278 126 S C -0.906 173.523 174.600 -0.285 0.000 1.216 126 S CA -0.305 57.771 58.200 -0.207 0.000 1.055 126 S CB -0.489 62.602 63.200 -0.181 0.000 0.939 126 S HN 0.653 nan 8.310 nan 0.000 0.494 127 N N 2.887 121.566 118.700 -0.036 0.000 2.707 127 N HA 0.188 4.928 4.740 -0.000 0.000 0.235 127 N C 0.998 176.469 175.510 -0.065 0.000 1.028 127 N CA -0.379 52.647 53.050 -0.039 0.000 0.906 127 N CB 1.485 39.992 38.487 0.034 0.000 1.131 127 N HN 0.561 nan 8.380 nan 0.000 0.509 128 S N 1.149 116.798 115.700 -0.086 0.000 2.392 128 S HA -0.312 4.158 4.470 -0.000 0.000 0.232 128 S C 1.535 176.092 174.600 -0.072 0.000 1.041 128 S CA 1.237 59.399 58.200 -0.063 0.000 1.026 128 S CB -0.278 62.886 63.200 -0.059 0.000 0.845 128 S HN 0.708 nan 8.310 nan 0.000 0.465 129 E N 1.016 121.111 120.200 -0.175 0.000 2.463 129 E HA -0.177 4.173 4.350 -0.000 0.000 0.201 129 E C 0.442 176.974 176.600 -0.114 0.000 1.045 129 E CA 0.853 57.117 56.400 -0.227 0.000 0.872 129 E CB -0.503 28.951 29.700 -0.410 0.000 0.797 129 E HN 0.900 nan 8.360 nan 0.000 0.538 130 Y N 0.873 121.191 120.300 0.031 0.000 2.706 130 Y HA 0.225 4.775 4.550 -0.000 0.000 0.255 130 Y C -0.096 175.817 175.900 0.022 0.000 1.163 130 Y CA -1.025 57.096 58.100 0.035 0.000 1.174 130 Y CB 0.316 38.812 38.460 0.060 0.000 1.200 130 Y HN -0.148 nan 8.280 nan 0.000 0.544 131 N N 2.338 121.115 118.700 0.128 0.000 2.669 131 N HA -0.212 4.528 4.740 -0.000 0.000 0.266 131 N C -1.230 174.305 175.510 0.042 0.000 1.024 131 N CA 1.096 54.181 53.050 0.059 0.000 0.766 131 N CB -0.713 37.803 38.487 0.049 0.000 0.898 131 N HN 0.448 nan 8.380 nan 0.000 0.548 132 D N 0.349 120.770 120.400 0.034 0.000 2.193 132 D HA 0.418 5.058 4.640 -0.000 0.000 0.244 132 D C -2.108 174.120 176.300 -0.121 0.000 1.064 132 D CA -1.607 52.386 54.000 -0.012 0.000 0.845 132 D CB 1.132 41.996 40.800 0.107 0.000 1.148 132 D HN 0.043 nan 8.370 nan 0.000 0.464 133 P HA 0.071 nan 4.420 nan 0.000 0.269 133 P C -1.967 175.266 177.300 -0.111 0.000 1.211 133 P CA -0.777 62.181 63.100 -0.238 0.000 0.781 133 P CB 0.260 31.720 31.700 -0.400 0.000 0.877 134 P HA -0.009 nan 4.420 nan 0.000 0.249 134 P C -0.202 177.106 177.300 0.014 0.000 1.241 134 P CA 0.774 63.858 63.100 -0.026 0.000 0.781 134 P CB 0.069 31.755 31.700 -0.023 0.000 1.088 135 T N -4.176 110.417 114.554 0.065 0.000 2.864 135 T HA 0.347 4.697 4.350 -0.000 0.000 0.299 135 T C -0.630 174.247 174.700 0.294 0.000 1.166 135 T CA -0.831 61.345 62.100 0.126 0.000 1.007 135 T CB 0.979 69.905 68.868 0.098 0.000 1.219 135 T HN -0.318 nan 8.240 nan 0.000 0.506 136 D N 2.265 122.811 120.400 0.244 0.000 2.515 136 D HA 0.262 4.902 4.640 -0.000 0.000 0.232 136 D C 0.415 177.004 176.300 0.481 0.000 1.157 136 D CA 1.058 55.239 54.000 0.301 0.000 0.871 136 D CB 0.100 40.972 40.800 0.121 0.000 1.200 136 D HN 0.821 nan 8.370 nan 0.000 0.466 137 H N -2.458 116.860 119.070 0.413 0.000 2.967 137 H HA 0.556 5.112 4.556 -0.000 0.000 0.318 137 H C -1.562 173.924 175.328 0.264 0.000 1.375 137 H CA -0.999 55.260 56.048 0.352 0.000 1.132 137 H CB 0.098 29.972 29.762 0.187 0.000 1.848 137 H HN 0.110 nan 8.280 nan 0.000 0.524 138 V N 0.433 120.444 119.914 0.161 0.000 2.555 138 V HA 0.718 4.838 4.120 -0.000 0.000 0.302 138 V C 0.382 176.456 176.094 -0.034 0.000 1.038 138 V CA 0.085 62.276 62.300 -0.182 0.000 0.887 138 V CB 1.481 33.110 31.823 -0.322 0.000 0.991 138 V HN 1.093 nan 8.190 nan 0.000 0.434 139 G N 4.024 112.768 108.800 -0.095 0.000 2.696 139 G HA2 0.676 4.636 3.960 -0.000 0.000 0.295 139 G HA3 0.676 4.636 3.960 -0.000 0.000 0.295 139 G C -1.489 173.403 174.900 -0.013 0.000 1.398 139 G CA -0.632 44.478 45.100 0.016 0.000 0.920 139 G HN 0.407 nan 8.290 nan 0.000 0.492 140 I N 1.637 122.222 120.570 0.025 0.000 2.331 140 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 140 I C -0.940 175.201 176.117 0.040 0.000 0.998 140 I CA -0.686 60.640 61.300 0.044 0.000 1.267 140 I CB 1.392 39.425 38.000 0.054 0.000 1.386 140 I HN 0.287 nan 8.210 nan 0.000 0.476 141 D N 5.630 126.061 120.400 0.051 0.000 2.362 141 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 141 D C -0.544 175.695 176.300 -0.103 0.000 1.050 141 D CA -0.236 53.769 54.000 0.008 0.000 0.839 141 D CB 2.862 43.735 40.800 0.121 0.000 1.283 141 D HN 0.094 nan 8.370 nan 0.000 0.477 142 V N 2.525 122.316 119.914 -0.206 0.000 2.385 142 V HA 0.269 4.389 4.120 -0.000 0.000 0.277 142 V C 0.194 176.043 176.094 -0.408 0.000 1.012 142 V CA -0.900 61.239 62.300 -0.270 0.000 0.832 142 V CB 0.408 32.152 31.823 -0.132 0.000 1.028 142 V HN 0.732 nan 8.190 nan 0.000 0.436 143 N N 1.606 119.861 118.700 -0.742 0.000 2.753 143 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 143 N C 0.045 175.224 175.510 -0.553 0.000 1.097 143 N CA 1.111 53.751 53.050 -0.683 0.000 0.786 143 N CB -0.465 37.823 38.487 -0.332 0.000 1.137 143 N HN 0.780 nan 8.380 nan 0.000 0.566 144 S N -1.265 114.079 115.700 -0.594 0.000 2.586 144 S HA 0.364 4.834 4.470 -0.000 0.000 0.277 144 S C 0.172 174.736 174.600 -0.061 0.000 1.131 144 S CA -0.356 57.714 58.200 -0.217 0.000 0.848 144 S CB 1.162 64.268 63.200 -0.157 0.000 1.091 144 S HN 0.449 nan 8.310 nan 0.000 0.453 145 V N 0.201 120.093 119.914 -0.037 0.000 3.620 145 V HA 0.412 4.531 4.120 -0.000 0.000 0.286 145 V C 0.385 176.454 176.094 -0.042 0.000 1.288 145 V CA 0.583 62.861 62.300 -0.037 0.000 1.178 145 V CB -0.507 31.203 31.823 -0.190 0.000 0.986 145 V HN 0.705 nan 8.190 nan 0.000 0.431 146 D N 1.730 122.104 120.400 -0.043 0.000 2.518 146 D HA 0.262 4.902 4.640 -0.000 0.000 0.230 146 D C 0.308 176.614 176.300 0.009 0.000 1.138 146 D CA 0.062 54.071 54.000 0.016 0.000 0.964 146 D CB 0.473 41.284 40.800 0.017 0.000 1.011 146 D HN 0.393 nan 8.370 nan 0.000 0.517 147 S N 1.005 116.728 115.700 0.038 0.000 2.571 147 S HA -0.052 4.418 4.470 -0.000 0.000 0.298 147 S C 1.813 176.419 174.600 0.011 0.000 1.280 147 S CA -0.520 57.700 58.200 0.033 0.000 1.052 147 S CB 1.346 64.588 63.200 0.070 0.000 0.799 147 S HN 0.336 nan 8.310 nan 0.000 0.501 148 V N 2.250 122.166 119.914 0.002 0.000 2.871 148 V HA 0.074 4.194 4.120 -0.000 0.000 0.256 148 V C 0.904 177.003 176.094 0.007 0.000 1.082 148 V CA 1.401 63.700 62.300 -0.003 0.000 1.105 148 V CB -0.696 31.122 31.823 -0.008 0.000 0.713 148 V HN 0.812 nan 8.190 nan 0.000 0.473 149 K N 0.271 120.682 120.400 0.018 0.000 2.570 149 K HA 0.436 4.756 4.320 -0.000 0.000 0.256 149 K C -0.965 175.657 176.600 0.038 0.000 0.939 149 K CA -0.181 56.120 56.287 0.023 0.000 0.833 149 K CB 2.124 34.637 32.500 0.022 0.000 1.318 149 K HN 0.198 nan 8.250 nan 0.000 0.433 150 T N -0.413 114.165 114.554 0.040 0.000 2.906 150 T HA 0.633 4.983 4.350 -0.000 0.000 0.295 150 T C -1.420 173.325 174.700 0.075 0.000 1.061 150 T CA -0.751 61.393 62.100 0.075 0.000 1.000 150 T CB 1.734 70.645 68.868 0.072 0.000 1.103 150 T HN 0.314 nan 8.240 nan 0.000 0.486 151 V N 2.625 122.607 119.914 0.113 0.000 2.735 151 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 151 V C -2.821 173.394 176.094 0.202 0.000 1.061 151 V CA -2.588 59.785 62.300 0.121 0.000 0.913 151 V CB 2.041 33.923 31.823 0.098 0.000 1.005 151 V HN 0.881 nan 8.190 nan 0.000 0.428 152 P HA 0.202 nan 4.420 nan 0.000 0.267 152 P C -1.528 175.981 177.300 0.349 0.000 1.205 152 P CA 0.480 63.723 63.100 0.238 0.000 0.765 152 P CB 0.270 32.061 31.700 0.151 0.000 0.828 153 W N 3.813 125.201 121.300 0.147 0.000 3.039 153 W HA 0.586 5.246 4.660 -0.000 0.000 0.354 153 W C -1.670 174.932 176.519 0.137 0.000 1.206 153 W CA -0.557 56.875 57.345 0.146 0.000 1.134 153 W CB 1.422 30.991 29.460 0.181 0.000 1.493 153 W HN 0.196 nan 8.180 nan 0.000 0.591 154 N N 1.488 119.672 118.700 -0.859 0.000 2.478 154 N HA 0.325 5.065 4.740 -0.000 0.000 0.291 154 N C -2.000 172.756 175.510 -1.256 0.000 1.090 154 N CA -0.293 52.306 53.050 -0.752 0.000 0.911 154 N CB 2.139 40.424 38.487 -0.337 0.000 1.546 154 N HN 0.305 nan 8.380 nan 0.000 0.500 155 S N 2.411 117.532 115.700 -0.964 0.000 2.452 155 S HA 0.469 4.939 4.470 -0.000 0.000 0.284 155 S C -0.664 173.760 174.600 -0.293 0.000 1.171 155 S CA -0.478 57.294 58.200 -0.714 0.000 1.064 155 S CB 0.211 63.196 63.200 -0.359 0.000 0.967 155 S HN 0.347 nan 8.310 nan 0.000 0.484 156 V N 5.079 124.885 119.914 -0.180 0.000 2.370 156 V HA 0.334 4.454 4.120 -0.000 0.000 0.279 156 V C 0.603 176.683 176.094 -0.024 0.000 1.029 156 V CA -0.709 61.541 62.300 -0.084 0.000 0.870 156 V CB 1.430 33.215 31.823 -0.063 0.000 0.984 156 V HN 0.900 nan 8.190 nan 0.000 0.451 157 S N 4.197 119.886 115.700 -0.018 0.000 2.509 157 S HA 0.386 4.856 4.470 -0.000 0.000 0.287 157 S C 1.358 175.962 174.600 0.008 0.000 1.248 157 S CA 0.865 59.066 58.200 0.000 0.000 1.089 157 S CB -0.308 62.892 63.200 -0.002 0.000 0.900 157 S HN 1.736 nan 8.310 nan 0.000 0.496 158 G N 3.155 111.968 108.800 0.020 0.000 2.199 158 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.254 158 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.254 158 G C 0.245 175.158 174.900 0.021 0.000 0.982 158 G CA 0.055 45.167 45.100 0.021 0.000 0.632 158 G HN 1.426 nan 8.290 nan 0.000 0.529 159 A N 0.254 123.086 122.820 0.020 0.000 2.409 159 A HA 0.665 4.985 4.320 -0.000 0.000 0.262 159 A C 0.520 178.103 177.584 -0.003 0.000 1.113 159 A CA 0.152 52.194 52.037 0.008 0.000 0.790 159 A CB 1.078 20.080 19.000 0.003 0.000 1.046 159 A HN 1.088 nan 8.150 nan 0.000 0.496 160 V N 4.507 124.403 119.914 -0.030 0.000 2.389 160 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 160 V C 0.162 176.160 176.094 -0.161 0.000 1.049 160 V CA -0.090 62.164 62.300 -0.077 0.000 0.932 160 V CB 0.820 32.615 31.823 -0.046 0.000 1.011 160 V HN 0.598 nan 8.190 nan 0.000 0.475 161 V N 6.301 125.995 119.914 -0.366 0.000 2.481 161 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 161 V C 0.227 176.011 176.094 -0.517 0.000 1.042 161 V CA -0.869 61.130 62.300 -0.502 0.000 0.928 161 V CB 1.592 32.869 31.823 -0.909 0.000 0.986 161 V HN 0.758 nan 8.190 nan 0.000 0.462 162 K N 2.782 122.989 120.400 -0.322 0.000 2.164 162 K HA 0.812 5.132 4.320 -0.000 0.000 0.258 162 K C -1.434 174.970 176.600 -0.327 0.000 0.951 162 K CA -0.614 55.507 56.287 -0.277 0.000 0.844 162 K CB 2.227 34.632 32.500 -0.158 0.000 1.099 162 K HN 0.450 nan 8.250 nan 0.000 0.435 163 V N 1.743 121.369 119.914 -0.480 0.000 2.760 163 V HA 0.346 4.466 4.120 -0.000 0.000 0.309 163 V C -0.812 174.968 176.094 -0.523 0.000 1.077 163 V CA -0.803 61.167 62.300 -0.551 0.000 0.910 163 V CB 2.314 33.598 31.823 -0.898 0.000 1.008 163 V HN 0.796 nan 8.190 nan 0.000 0.424 164 T N 3.647 118.048 114.554 -0.255 0.000 2.812 164 T HA 0.681 5.031 4.350 -0.000 0.000 0.282 164 T C -0.707 173.970 174.700 -0.038 0.000 0.990 164 T CA -0.455 61.562 62.100 -0.138 0.000 0.960 164 T CB 1.717 70.538 68.868 -0.078 0.000 0.948 164 T HN 0.374 nan 8.240 nan 0.000 0.438 165 V N 4.696 124.634 119.914 0.039 0.000 2.540 165 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 165 V C -0.485 175.703 176.094 0.156 0.000 1.035 165 V CA -0.810 61.587 62.300 0.163 0.000 0.873 165 V CB 1.736 33.759 31.823 0.332 0.000 0.992 165 V HN 0.803 nan 8.190 nan 0.000 0.428 166 I N 4.266 124.883 120.570 0.078 0.000 2.509 166 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 166 I C -1.526 174.510 176.117 -0.135 0.000 1.020 166 I CA -0.832 60.446 61.300 -0.036 0.000 1.088 166 I CB 2.200 40.167 38.000 -0.055 0.000 1.267 166 I HN 0.621 nan 8.210 nan 0.000 0.430 167 Y N 4.666 124.643 120.300 -0.539 0.000 2.332 167 Y HA 0.350 4.900 4.550 -0.000 0.000 0.326 167 Y C -0.831 174.846 175.900 -0.372 0.000 0.978 167 Y CA -1.004 56.721 58.100 -0.625 0.000 1.205 167 Y CB 1.297 38.893 38.460 -1.440 0.000 1.131 167 Y HN 0.519 nan 8.280 nan 0.000 0.462 168 D N 3.118 123.089 120.400 -0.714 0.000 2.396 168 D HA 0.159 4.799 4.640 -0.000 0.000 0.225 168 D C 0.951 176.889 176.300 -0.604 0.000 1.121 168 D CA 0.259 53.969 54.000 -0.484 0.000 0.853 168 D CB 1.275 41.887 40.800 -0.312 0.000 1.043 168 D HN 0.563 nan 8.370 nan 0.000 0.500 169 S N 2.413 117.906 115.700 -0.345 0.000 2.370 169 S HA -0.271 4.199 4.470 -0.000 0.000 0.226 169 S C 1.870 176.382 174.600 -0.146 0.000 1.033 169 S CA 1.477 59.576 58.200 -0.168 0.000 1.011 169 S CB -0.731 62.489 63.200 0.033 0.000 0.852 169 S HN 0.506 nan 8.310 nan 0.000 0.457 170 S N 2.818 118.441 115.700 -0.127 0.000 2.378 170 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 170 S C 2.260 176.793 174.600 -0.111 0.000 1.037 170 S CA 1.900 60.044 58.200 -0.093 0.000 1.069 170 S CB -2.046 61.108 63.200 -0.076 0.000 1.006 170 S HN 0.884 nan 8.310 nan 0.000 0.423 171 T N -0.864 113.606 114.554 -0.141 0.000 3.113 171 T HA 0.154 4.504 4.350 -0.000 0.000 0.263 171 T C 0.467 175.075 174.700 -0.153 0.000 1.143 171 T CA 0.617 62.641 62.100 -0.126 0.000 1.090 171 T CB -0.889 67.909 68.868 -0.117 0.000 0.922 171 T HN 0.544 nan 8.240 nan 0.000 0.521 172 K N 1.071 121.322 120.400 -0.247 0.000 3.150 172 K HA -0.115 4.205 4.320 -0.000 0.000 0.267 172 K C -0.791 175.650 176.600 -0.265 0.000 1.028 172 K CA 0.613 56.730 56.287 -0.284 0.000 0.753 172 K CB -2.367 30.096 32.500 -0.063 0.000 1.288 172 K HN 0.454 nan 8.250 nan 0.000 0.473 173 T N 1.312 115.635 114.554 -0.386 0.000 2.770 173 T HA 0.385 4.734 4.350 -0.000 0.000 0.283 173 T C -0.449 174.134 174.700 -0.195 0.000 0.988 173 T CA -0.730 61.246 62.100 -0.207 0.000 0.957 173 T CB 1.096 69.874 68.868 -0.149 0.000 0.930 173 T HN 0.221 nan 8.240 nan 0.000 0.443 174 L N 4.283 125.535 121.223 0.048 0.000 2.282 174 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 174 L C -0.125 176.809 176.870 0.107 0.000 1.075 174 L CA 0.235 55.190 54.840 0.192 0.000 0.839 174 L CB 0.185 42.444 42.059 0.332 0.000 1.219 174 L HN 0.477 nan 8.230 nan 0.000 0.434 175 S N 3.466 119.203 115.700 0.061 0.000 2.525 175 S HA 0.780 5.250 4.470 -0.000 0.000 0.290 175 S C -0.640 174.009 174.600 0.081 0.000 1.152 175 S CA -0.589 57.639 58.200 0.048 0.000 1.072 175 S CB 1.749 64.951 63.200 0.003 0.000 1.027 175 S HN 0.406 nan 8.310 nan 0.000 0.500 176 V N 1.770 121.726 119.914 0.070 0.000 2.638 176 V HA 0.822 4.942 4.120 -0.000 0.000 0.306 176 V C -0.428 175.692 176.094 0.044 0.000 1.052 176 V CA -0.772 61.575 62.300 0.079 0.000 0.885 176 V CB 1.657 33.537 31.823 0.095 0.000 0.999 176 V HN 0.962 nan 8.190 nan 0.000 0.424 177 A N 4.190 127.027 122.820 0.028 0.000 2.340 177 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 177 A C -1.005 176.577 177.584 -0.003 0.000 1.195 177 A CA -0.486 51.558 52.037 0.012 0.000 0.769 177 A CB 1.446 20.444 19.000 -0.004 0.000 1.163 177 A HN 0.679 nan 8.150 nan 0.000 0.472 178 V N 2.717 122.646 119.914 0.024 0.000 2.347 178 V HA 0.402 4.522 4.120 -0.000 0.000 0.280 178 V C 0.203 176.327 176.094 0.049 0.000 1.021 178 V CA -0.242 62.074 62.300 0.025 0.000 0.847 178 V CB 1.486 33.337 31.823 0.047 0.000 0.990 178 V HN 0.847 nan 8.190 nan 0.000 0.444 179 T N 5.415 119.968 114.554 -0.001 0.000 2.738 179 T HA 0.312 4.662 4.350 -0.000 0.000 0.298 179 T C 0.310 175.031 174.700 0.036 0.000 0.962 179 T CA -0.257 61.853 62.100 0.016 0.000 0.972 179 T CB 0.258 69.111 68.868 -0.024 0.000 0.928 179 T HN 0.669 nan 8.240 nan 0.000 0.474 180 N N 1.722 120.482 118.700 0.100 0.000 2.285 180 N HA 0.129 4.869 4.740 -0.000 0.000 0.262 180 N C 1.249 176.781 175.510 0.037 0.000 1.299 180 N CA -0.463 52.651 53.050 0.107 0.000 0.930 180 N CB 0.391 38.962 38.487 0.140 0.000 1.157 180 N HN 0.532 nan 8.380 nan 0.000 0.532 181 D N -0.615 119.799 120.400 0.024 0.000 2.117 181 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 181 D C 0.961 177.265 176.300 0.007 0.000 0.982 181 D CA 1.147 55.149 54.000 0.004 0.000 0.828 181 D CB -0.174 40.626 40.800 -0.002 0.000 0.967 181 D HN 0.685 nan 8.370 nan 0.000 0.464 182 N N -1.459 117.249 118.700 0.013 0.000 2.571 182 N HA -0.004 4.736 4.740 -0.000 0.000 0.189 182 N C 1.230 176.750 175.510 0.016 0.000 1.154 182 N CA 0.639 53.697 53.050 0.012 0.000 0.907 182 N CB 0.315 38.810 38.487 0.013 0.000 0.977 182 N HN 0.223 nan 8.380 nan 0.000 0.449 183 G N 0.364 109.176 108.800 0.020 0.000 2.175 183 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 183 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 183 G C -0.773 174.145 174.900 0.030 0.000 0.982 183 G CA 0.042 45.154 45.100 0.019 0.000 0.641 183 G HN 0.440 nan 8.290 nan 0.000 0.527 184 D N 0.991 121.418 120.400 0.045 0.000 2.308 184 D HA 0.516 5.156 4.640 -0.000 0.000 0.251 184 D C 1.277 177.624 176.300 0.079 0.000 1.127 184 D CA -0.028 54.007 54.000 0.059 0.000 0.876 184 D CB 1.150 41.990 40.800 0.068 0.000 1.176 184 D HN 0.738 nan 8.370 nan 0.000 0.446 185 I N -1.398 119.214 120.570 0.069 0.000 2.566 185 I HA 0.557 4.727 4.170 -0.000 0.000 0.303 185 I C -0.403 175.775 176.117 0.101 0.000 0.983 185 I CA -0.431 60.914 61.300 0.075 0.000 1.235 185 I CB 1.663 39.689 38.000 0.044 0.000 1.386 185 I HN 0.006 nan 8.210 nan 0.000 0.494 186 T N 3.192 117.815 114.554 0.116 0.000 2.861 186 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 186 T C -0.114 174.631 174.700 0.075 0.000 1.003 186 T CA -0.597 61.580 62.100 0.129 0.000 0.977 186 T CB 1.706 70.702 68.868 0.213 0.000 0.996 186 T HN 0.928 nan 8.240 nan 0.000 0.448 187 T N 0.221 114.813 114.554 0.063 0.000 2.907 187 T HA 0.883 5.233 4.350 -0.000 0.000 0.290 187 T C -0.819 173.904 174.700 0.038 0.000 1.066 187 T CA -0.910 61.215 62.100 0.042 0.000 1.012 187 T CB 1.793 70.681 68.868 0.034 0.000 1.184 187 T HN 0.754 nan 8.240 nan 0.000 0.522 188 I N -0.049 120.540 120.570 0.031 0.000 2.800 188 I HA 0.627 4.797 4.170 -0.000 0.000 0.294 188 I C -1.913 174.225 176.117 0.034 0.000 1.538 188 I CA -0.739 60.579 61.300 0.030 0.000 1.010 188 I CB 1.577 39.589 38.000 0.020 0.000 1.381 188 I HN 1.269 nan 8.210 nan 0.000 0.462 189 A N 4.763 127.602 122.820 0.032 0.000 2.594 189 A HA 0.916 5.236 4.320 -0.000 0.000 0.291 189 A C -1.520 176.085 177.584 0.035 0.000 1.105 189 A CA -0.425 51.633 52.037 0.035 0.000 0.694 189 A CB 2.212 21.223 19.000 0.017 0.000 1.291 189 A HN 0.668 nan 8.150 nan 0.000 0.410 190 Q N -0.299 119.527 119.800 0.042 0.000 2.545 190 Q HA 0.486 4.826 4.340 -0.000 0.000 0.273 190 Q C -2.173 173.856 176.000 0.048 0.000 0.975 190 Q CA -0.405 55.422 55.803 0.040 0.000 0.876 190 Q CB 1.796 30.563 28.738 0.049 0.000 1.472 190 Q HN 0.907 nan 8.270 nan 0.000 0.389 191 V N 3.184 123.116 119.914 0.030 0.000 2.488 191 V HA 0.629 4.749 4.120 -0.000 0.000 0.277 191 V C -0.549 175.581 176.094 0.060 0.000 1.046 191 V CA -0.268 62.050 62.300 0.029 0.000 0.986 191 V CB 1.229 33.053 31.823 0.002 0.000 0.989 191 V HN 0.588 nan 8.190 nan 0.000 0.475 192 V N 3.731 123.716 119.914 0.118 0.000 2.509 192 V HA 0.277 4.397 4.120 -0.000 0.000 0.289 192 V C -0.509 175.682 176.094 0.161 0.000 1.026 192 V CA -0.757 61.617 62.300 0.123 0.000 0.872 192 V CB 1.763 33.676 31.823 0.149 0.000 1.017 192 V HN 0.841 nan 8.190 nan 0.000 0.436 193 D N 4.104 124.548 120.400 0.074 0.000 2.359 193 D HA 0.223 4.863 4.640 -0.000 0.000 0.250 193 D C 1.119 177.430 176.300 0.018 0.000 1.264 193 D CA 0.094 54.124 54.000 0.049 0.000 0.911 193 D CB 1.118 41.902 40.800 -0.025 0.000 1.056 193 D HN 0.497 nan 8.370 nan 0.000 0.499 194 L N 3.361 124.624 121.223 0.066 0.000 2.191 194 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 194 L C 2.336 179.144 176.870 -0.104 0.000 1.103 194 L CA 0.879 55.723 54.840 0.007 0.000 0.769 194 L CB -0.201 41.865 42.059 0.012 0.000 0.908 194 L HN 0.374 nan 8.230 nan 0.000 0.438 195 K N 0.432 120.632 120.400 -0.334 0.000 2.365 195 K HA -0.085 4.235 4.320 -0.000 0.000 0.199 195 K C 1.777 178.051 176.600 -0.543 0.000 1.045 195 K CA 0.975 56.716 56.287 -0.910 0.000 0.962 195 K CB 0.134 32.053 32.500 -0.967 0.000 0.759 195 K HN 0.277 nan 8.250 nan 0.000 0.469 196 A N 0.171 122.848 122.820 -0.240 0.000 2.197 196 A HA 0.106 4.426 4.320 -0.000 0.000 0.210 196 A C 1.404 178.968 177.584 -0.033 0.000 1.180 196 A CA 0.154 52.116 52.037 -0.125 0.000 0.846 196 A CB 0.257 19.199 19.000 -0.097 0.000 0.884 196 A HN 0.070 nan 8.150 nan 0.000 0.487 197 K N -0.882 119.520 120.400 0.003 0.000 2.399 197 K HA 0.416 4.736 4.320 -0.000 0.000 0.196 197 K C -0.027 176.696 176.600 0.204 0.000 1.117 197 K CA 0.330 56.656 56.287 0.064 0.000 0.965 197 K CB 0.394 32.907 32.500 0.022 0.000 0.983 197 K HN 0.388 nan 8.250 nan 0.000 0.531 198 L N 2.415 123.760 121.223 0.202 0.000 2.323 198 L HA 0.435 4.775 4.340 -0.000 0.000 0.265 198 L C -2.402 174.699 176.870 0.385 0.000 1.012 198 L CA -2.281 52.697 54.840 0.231 0.000 0.820 198 L CB 2.100 44.233 42.059 0.124 0.000 1.334 198 L HN -0.144 nan 8.230 nan 0.000 0.427 199 P HA 0.117 nan 4.420 nan 0.000 0.274 199 P C -0.141 177.185 177.300 0.042 0.000 1.246 199 P CA -0.309 62.901 63.100 0.183 0.000 0.795 199 P CB 0.824 32.543 31.700 0.032 0.000 1.006 200 E N 0.307 120.224 120.200 -0.471 0.000 2.130 200 E HA -0.179 4.170 4.350 -0.000 0.000 0.196 200 E C 0.305 176.666 176.600 -0.399 0.000 0.998 200 E CA 1.274 57.055 56.400 -1.033 0.000 0.806 200 E CB -0.093 28.991 29.700 -1.028 0.000 0.738 200 E HN 0.404 nan 8.360 nan 0.000 0.459 201 R N 0.558 120.938 120.500 -0.198 0.000 2.437 201 R HA 0.366 4.706 4.340 -0.000 0.000 0.310 201 R C -0.406 175.868 176.300 -0.043 0.000 0.955 201 R CA -0.455 55.599 56.100 -0.076 0.000 0.851 201 R CB 2.071 32.330 30.300 -0.069 0.000 1.161 201 R HN -0.078 nan 8.270 nan 0.000 0.446 202 V N -1.161 118.748 119.914 -0.008 0.000 3.119 202 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 202 V C -0.699 175.365 176.094 -0.050 0.000 1.259 202 V CA -1.153 61.103 62.300 -0.073 0.000 1.067 202 V CB 2.267 33.990 31.823 -0.167 0.000 1.123 202 V HN 0.592 nan 8.190 nan 0.000 0.463 203 K N 0.283 120.592 120.400 -0.152 0.000 2.427 203 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 203 K C -1.968 174.438 176.600 -0.322 0.000 0.931 203 K CA -0.305 55.931 56.287 -0.087 0.000 0.793 203 K CB 2.238 34.698 32.500 -0.067 0.000 1.211 203 K HN 0.559 nan 8.250 nan 0.000 0.426 204 F N 0.453 120.263 119.950 -0.233 0.000 2.425 204 F HA 0.677 5.204 4.527 -0.000 0.000 0.331 204 F C 0.956 176.487 175.800 -0.448 0.000 1.085 204 F CA -0.044 57.722 58.000 -0.391 0.000 1.028 204 F CB 2.101 41.015 39.000 -0.142 0.000 1.177 204 F HN 0.656 nan 8.300 nan 0.000 0.487 205 G N 1.067 109.290 108.800 -0.962 0.000 2.430 205 G HA2 0.548 4.508 3.960 -0.000 0.000 0.300 205 G HA3 0.548 4.508 3.960 -0.000 0.000 0.300 205 G C -2.268 171.803 174.900 -1.382 0.000 1.330 205 G CA -0.812 43.673 45.100 -1.024 0.000 0.813 205 G HN 0.267 nan 8.290 nan 0.000 0.487 206 F N 0.154 119.774 119.950 -0.549 0.000 2.546 206 F HA 0.836 5.363 4.527 -0.000 0.000 0.320 206 F C 0.563 176.310 175.800 -0.089 0.000 1.076 206 F CA -0.776 57.033 58.000 -0.317 0.000 0.928 206 F CB 2.696 41.437 39.000 -0.432 0.000 1.189 206 F HN 0.510 nan 8.300 nan 0.000 0.465 207 S N 1.265 117.050 115.700 0.141 0.000 2.546 207 S HA 0.931 5.400 4.470 -0.000 0.000 0.274 207 S C -1.350 173.181 174.600 -0.115 0.000 1.121 207 S CA -0.329 57.870 58.200 -0.003 0.000 0.887 207 S CB 1.454 64.591 63.200 -0.105 0.000 1.094 207 S HN 1.013 nan 8.310 nan 0.000 0.474 208 A N 1.898 124.592 122.820 -0.211 0.000 2.566 208 A HA 0.966 5.286 4.320 -0.000 0.000 0.292 208 A C -0.602 176.768 177.584 -0.357 0.000 1.112 208 A CA -0.378 51.429 52.037 -0.384 0.000 0.707 208 A CB 1.584 20.222 19.000 -0.603 0.000 1.302 208 A HN 1.748 nan 8.150 nan 0.000 0.409 209 S N -0.700 114.763 115.700 -0.395 0.000 2.565 209 S HA 0.883 5.353 4.470 -0.000 0.000 0.269 209 S C -0.304 174.193 174.600 -0.171 0.000 1.153 209 S CA -0.099 57.962 58.200 -0.231 0.000 0.835 209 S CB 1.212 64.320 63.200 -0.154 0.000 1.122 209 S HN 2.235 nan 8.310 nan 0.000 0.462 210 G N 0.291 109.028 108.800 -0.106 0.000 2.680 210 G HA2 0.745 4.705 3.960 -0.000 0.000 0.290 210 G HA3 0.745 4.705 3.960 -0.000 0.000 0.290 210 G C -0.362 174.494 174.900 -0.074 0.000 1.355 210 G CA -0.238 44.820 45.100 -0.071 0.000 0.903 210 G HN 1.403 nan 8.290 nan 0.000 0.474 211 S N -0.798 114.849 115.700 -0.088 0.000 2.702 211 S HA 0.498 4.968 4.470 -0.000 0.000 0.272 211 S C 1.448 176.013 174.600 -0.059 0.000 1.068 211 S CA -0.352 57.806 58.200 -0.071 0.000 0.964 211 S CB 0.493 63.638 63.200 -0.091 0.000 1.307 211 S HN 0.620 nan 8.310 nan 0.000 0.567 212 L N 0.188 121.393 121.223 -0.030 0.000 2.022 212 L HA 0.329 4.669 4.340 -0.000 0.000 0.204 212 L C 1.750 178.656 176.870 0.060 0.000 1.076 212 L CA 1.441 56.285 54.840 0.006 0.000 0.749 212 L CB -0.784 41.284 42.059 0.015 0.000 0.903 212 L HN 0.851 nan 8.230 nan 0.000 0.439 213 G N -0.608 108.228 108.800 0.060 0.000 3.702 213 G HA2 0.415 4.375 3.960 -0.000 0.000 0.288 213 G HA3 0.415 4.375 3.960 -0.000 0.000 0.288 213 G C 0.080 175.055 174.900 0.126 0.000 1.193 213 G CA 0.353 45.537 45.100 0.140 0.000 0.952 213 G HN 0.482 nan 8.290 nan 0.000 0.544 214 G N 0.496 109.322 108.800 0.042 0.000 2.618 214 G HA2 0.584 4.544 3.960 -0.000 0.000 0.289 214 G HA3 0.584 4.544 3.960 -0.000 0.000 0.289 214 G C -0.657 174.186 174.900 -0.095 0.000 1.493 214 G CA -0.774 44.293 45.100 -0.055 0.000 1.133 214 G HN 0.290 nan 8.290 nan 0.000 0.578 215 R N 0.935 121.376 120.500 -0.098 0.000 2.771 215 R HA 0.769 5.109 4.340 -0.000 0.000 0.274 215 R C -0.530 175.723 176.300 -0.078 0.000 0.987 215 R CA -0.954 55.030 56.100 -0.194 0.000 0.908 215 R CB 2.562 32.515 30.300 -0.579 0.000 1.213 215 R HN 0.731 nan 8.270 nan 0.000 0.468 216 Q N 1.048 120.820 119.800 -0.046 0.000 2.687 216 Q HA 0.430 4.770 4.340 -0.000 0.000 0.295 216 Q C -1.330 174.559 176.000 -0.186 0.000 0.920 216 Q CA -0.930 54.807 55.803 -0.110 0.000 0.766 216 Q CB 1.267 29.908 28.738 -0.161 0.000 1.467 216 Q HN 0.485 nan 8.270 nan 0.000 0.415 217 I N 2.266 122.714 120.570 -0.202 0.000 2.337 217 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 217 I C -0.893 175.061 176.117 -0.272 0.000 1.046 217 I CA -0.501 60.714 61.300 -0.141 0.000 1.324 217 I CB 0.337 38.306 38.000 -0.052 0.000 1.409 217 I HN 0.543 nan 8.210 nan 0.000 0.494 218 H N 6.887 125.949 119.070 -0.014 0.000 2.638 218 H HA 0.533 5.089 4.556 -0.000 0.000 0.303 218 H C -0.770 174.536 175.328 -0.037 0.000 1.034 218 H CA -0.392 55.638 56.048 -0.031 0.000 1.225 218 H CB 0.849 30.569 29.762 -0.071 0.000 1.394 218 H HN 0.393 nan 8.280 nan 0.000 0.477 219 L N 4.108 125.377 121.223 0.076 0.000 2.333 219 L HA 0.397 4.737 4.340 -0.000 0.000 0.280 219 L C -0.551 176.344 176.870 0.040 0.000 1.004 219 L CA -0.843 54.027 54.840 0.049 0.000 0.820 219 L CB 1.667 43.766 42.059 0.067 0.000 1.247 219 L HN 0.525 nan 8.230 nan 0.000 0.416 220 I N 3.594 124.127 120.570 -0.062 0.000 2.297 220 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 220 I C 1.066 177.238 176.117 0.092 0.000 1.033 220 I CA 0.008 61.228 61.300 -0.134 0.000 1.253 220 I CB 1.298 38.988 38.000 -0.517 0.000 1.396 220 I HN 0.717 nan 8.210 nan 0.000 0.476 221 R N 3.366 123.964 120.500 0.164 0.000 2.066 221 R HA 0.053 4.393 4.340 -0.000 0.000 0.224 221 R C 0.573 177.048 176.300 0.292 0.000 1.122 221 R CA 0.740 56.966 56.100 0.210 0.000 0.974 221 R CB 0.107 30.484 30.300 0.129 0.000 0.871 221 R HN 0.757 nan 8.270 nan 0.000 0.435 222 S N -1.737 114.153 115.700 0.317 0.000 2.638 222 S HA 0.544 5.014 4.470 -0.000 0.000 0.274 222 S C -2.000 172.961 174.600 0.601 0.000 1.157 222 S CA -0.942 57.466 58.200 0.347 0.000 0.826 222 S CB 2.332 65.656 63.200 0.207 0.000 1.139 222 S HN 0.305 nan 8.310 nan 0.000 0.474 223 W N 1.744 123.274 121.300 0.384 0.000 4.000 223 W HA 0.564 5.224 4.660 -0.000 0.000 0.302 223 W C -1.541 175.253 176.519 0.459 0.000 1.206 223 W CA -0.343 57.326 57.345 0.540 0.000 1.286 223 W CB 1.107 31.043 29.460 0.794 0.000 1.234 223 W HN 1.196 nan 8.180 nan 0.000 0.477 224 S N 4.689 120.558 115.700 0.281 0.000 2.536 224 S HA 0.902 5.372 4.470 -0.000 0.000 0.298 224 S C -1.413 172.965 174.600 -0.371 0.000 1.083 224 S CA -0.600 57.504 58.200 -0.160 0.000 0.995 224 S CB 2.713 65.869 63.200 -0.073 0.000 1.058 224 S HN 0.613 nan 8.310 nan 0.000 0.488 225 F N 0.649 119.942 119.950 -1.095 0.000 2.619 225 F HA 0.708 5.235 4.527 -0.000 0.000 0.308 225 F C -1.316 173.991 175.800 -0.822 0.000 1.097 225 F CA -0.044 57.307 58.000 -1.081 0.000 0.953 225 F CB 2.261 40.111 39.000 -1.917 0.000 1.287 225 F HN 0.772 nan 8.300 nan 0.000 0.446 226 T N 2.743 116.581 114.554 -1.193 0.000 3.395 226 T HA 0.477 4.827 4.350 -0.000 0.000 0.330 226 T C -1.528 172.758 174.700 -0.690 0.000 1.076 226 T CA -0.886 60.807 62.100 -0.677 0.000 1.070 226 T CB 1.278 69.927 68.868 -0.365 0.000 1.119 226 T HN 0.703 nan 8.240 nan 0.000 0.462 227 S N 1.595 117.093 115.700 -0.336 0.000 2.536 227 S HA 0.860 5.330 4.470 -0.000 0.000 0.287 227 S C -0.806 173.820 174.600 0.044 0.000 1.101 227 S CA -0.775 57.387 58.200 -0.063 0.000 0.950 227 S CB 1.983 65.273 63.200 0.150 0.000 1.056 227 S HN 0.533 nan 8.310 nan 0.000 0.481 228 T N 3.286 117.886 114.554 0.077 0.000 2.841 228 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 228 T C -1.171 173.595 174.700 0.111 0.000 0.991 228 T CA -0.477 61.666 62.100 0.072 0.000 0.966 228 T CB 1.182 70.069 68.868 0.032 0.000 0.962 228 T HN 0.673 nan 8.240 nan 0.000 0.438 229 L N 4.393 125.684 121.223 0.114 0.000 2.305 229 L HA 0.641 4.981 4.340 -0.000 0.000 0.284 229 L C -1.016 175.910 176.870 0.094 0.000 1.013 229 L CA -0.751 54.166 54.840 0.128 0.000 0.819 229 L CB 0.527 42.672 42.059 0.145 0.000 1.227 229 L HN 0.519 nan 8.230 nan 0.000 0.417 230 I N 3.723 124.347 120.570 0.090 0.000 2.496 230 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 230 I C 0.684 176.843 176.117 0.071 0.000 1.080 230 I CA 0.431 61.772 61.300 0.068 0.000 1.404 230 I CB 1.179 39.215 38.000 0.059 0.000 1.403 230 I HN 0.734 nan 8.210 nan 0.000 0.539 231 T N 1.666 116.254 114.554 0.057 0.000 3.332 231 T HA 0.667 5.016 4.350 -0.000 0.000 0.385 231 T C -0.124 174.603 174.700 0.045 0.000 1.695 231 T CA -0.559 61.574 62.100 0.054 0.000 1.397 231 T CB 0.275 69.171 68.868 0.047 0.000 1.100 231 T HN 0.814 nan 8.240 nan 0.000 0.669 232 T N 0.000 114.582 114.554 0.047 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.123 62.100 0.039 0.000 1.349 232 T CB 0.000 68.886 68.868 0.031 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658