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 1cr7_1_F 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 0.034 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 E N 1.440 121.669 120.200 0.047 0.000 2.146 2 E HA 0.601 4.951 4.350 -0.000 0.000 0.282 2 E C -0.781 175.854 176.600 0.059 0.000 0.989 2 E CA -0.089 56.342 56.400 0.052 0.000 0.799 2 E CB 0.899 30.636 29.700 0.061 0.000 1.088 2 E HN 0.547 nan 8.360 nan 0.000 0.397 3 T N 3.425 118.008 114.554 0.048 0.000 2.841 3 T HA 0.347 4.696 4.350 -0.000 0.000 0.285 3 T C -0.746 173.987 174.700 0.055 0.000 0.991 3 T CA -0.582 61.542 62.100 0.041 0.000 0.966 3 T CB 1.350 70.223 68.868 0.008 0.000 0.962 3 T HN 0.185 nan 8.240 nan 0.000 0.438 4 V N 3.378 123.345 119.914 0.088 0.000 2.547 4 V HA 0.885 5.005 4.120 -0.000 0.000 0.299 4 V C -0.120 176.019 176.094 0.075 0.000 1.040 4 V CA -0.665 61.712 62.300 0.128 0.000 0.913 4 V CB 1.690 33.651 31.823 0.230 0.000 0.992 4 V HN 1.109 nan 8.190 nan 0.000 0.449 5 S N 3.904 119.619 115.700 0.026 0.000 2.548 5 S HA 0.842 5.312 4.470 -0.000 0.000 0.278 5 S C -1.124 173.375 174.600 -0.168 0.000 1.150 5 S CA -0.814 57.295 58.200 -0.151 0.000 0.907 5 S CB 1.580 64.677 63.200 -0.172 0.000 1.108 5 S HN 0.970 nan 8.310 nan 0.000 0.459 6 F N -0.303 119.457 119.950 -0.317 0.000 2.715 6 F HA 0.925 5.452 4.527 -0.000 0.000 0.318 6 F C -0.964 174.521 175.800 -0.525 0.000 1.141 6 F CA -0.995 56.707 58.000 -0.498 0.000 0.950 6 F CB 1.267 39.808 39.000 -0.765 0.000 1.374 6 F HN 0.763 nan 8.300 nan 0.000 0.477 7 N N 0.064 118.515 118.700 -0.414 0.000 2.537 7 N HA 0.441 5.181 4.740 -0.000 0.000 0.281 7 N C -2.437 172.834 175.510 -0.399 0.000 1.097 7 N CA -0.407 52.450 53.050 -0.322 0.000 0.964 7 N CB 1.187 39.559 38.487 -0.192 0.000 1.588 7 N HN 0.671 nan 8.380 nan 0.000 0.511 8 F N 2.537 122.532 119.950 0.076 0.000 2.403 8 F HA 0.434 4.961 4.527 -0.000 0.000 0.355 8 F C 1.135 176.822 175.800 -0.188 0.000 1.119 8 F CA -0.857 57.069 58.000 -0.123 0.000 1.007 8 F CB 1.534 40.366 39.000 -0.280 0.000 1.194 8 F HN 0.460 nan 8.300 nan 0.000 0.443 9 N N 1.116 119.816 118.700 0.001 0.000 2.373 9 N HA 0.016 4.756 4.740 -0.000 0.000 0.181 9 N C -0.234 175.227 175.510 -0.081 0.000 1.082 9 N CA 0.304 53.349 53.050 -0.008 0.000 0.885 9 N CB 0.529 39.023 38.487 0.012 0.000 0.977 9 N HN 0.568 nan 8.380 nan 0.000 0.462 10 S N -0.895 114.676 115.700 -0.215 0.000 2.567 10 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 10 S C -1.255 173.089 174.600 -0.427 0.000 1.152 10 S CA -0.935 57.131 58.200 -0.223 0.000 0.835 10 S CB 1.161 64.348 63.200 -0.023 0.000 1.115 10 S HN -0.035 nan 8.310 nan 0.000 0.459 11 F N 1.319 121.337 119.950 0.113 0.000 2.546 11 F HA 0.807 5.334 4.527 -0.000 0.000 0.320 11 F C 0.508 176.352 175.800 0.073 0.000 1.076 11 F CA -0.406 57.624 58.000 0.050 0.000 0.928 11 F CB 2.556 41.582 39.000 0.043 0.000 1.189 11 F HN 0.875 nan 8.300 nan 0.000 0.465 12 S N 0.253 116.101 115.700 0.247 0.000 2.541 12 S HA 0.497 4.967 4.470 -0.000 0.000 0.280 12 S C -1.152 173.562 174.600 0.190 0.000 1.112 12 S CA -1.141 57.164 58.200 0.175 0.000 0.925 12 S CB 1.607 64.878 63.200 0.118 0.000 1.067 12 S HN 0.682 nan 8.310 nan 0.000 0.479 13 E N 0.799 121.092 120.200 0.155 0.000 2.383 13 E HA 0.488 4.838 4.350 -0.000 0.000 0.264 13 E C 0.973 177.649 176.600 0.126 0.000 1.050 13 E CA -0.366 56.138 56.400 0.173 0.000 0.896 13 E CB 0.140 29.882 29.700 0.071 0.000 0.982 13 E HN 1.558 nan 8.360 nan 0.000 0.424 14 G N 2.555 111.436 108.800 0.134 0.000 2.195 14 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.224 14 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.224 14 G C 0.025 174.960 174.900 0.059 0.000 0.990 14 G CA 0.090 45.237 45.100 0.079 0.000 0.639 14 G HN 0.734 nan 8.290 nan 0.000 0.514 15 N N 1.809 120.550 118.700 0.068 0.000 2.405 15 N HA 0.347 5.087 4.740 -0.000 0.000 0.260 15 N C -0.407 175.084 175.510 -0.031 0.000 1.152 15 N CA -1.089 51.980 53.050 0.033 0.000 0.948 15 N CB 1.132 39.646 38.487 0.045 0.000 1.111 15 N HN 0.099 nan 8.380 nan 0.000 0.485 16 P HA -0.108 nan 4.420 nan 0.000 0.231 16 P C 0.504 177.711 177.300 -0.156 0.000 1.158 16 P CA 0.642 63.692 63.100 -0.083 0.000 0.763 16 P CB 0.214 31.879 31.700 -0.059 0.000 0.805 17 A N -0.738 122.001 122.820 -0.135 0.000 2.208 17 A HA 0.182 4.502 4.320 -0.000 0.000 0.209 17 A C 1.142 178.524 177.584 -0.338 0.000 1.161 17 A CA 0.302 52.206 52.037 -0.221 0.000 0.782 17 A CB -0.455 18.582 19.000 0.062 0.000 0.816 17 A HN 0.199 nan 8.150 nan 0.000 0.477 18 I N 0.156 120.519 120.570 -0.345 0.000 2.533 18 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 18 I C -0.837 174.911 176.117 -0.615 0.000 1.056 18 I CA -0.457 60.553 61.300 -0.485 0.000 1.057 18 I CB 2.197 39.841 38.000 -0.592 0.000 1.240 18 I HN 0.164 nan 8.210 nan 0.000 0.423 19 N N 5.184 123.560 118.700 -0.540 0.000 2.417 19 N HA 0.629 5.369 4.740 -0.000 0.000 0.300 19 N C -1.489 173.716 175.510 -0.509 0.000 1.102 19 N CA -0.574 52.222 53.050 -0.424 0.000 0.886 19 N CB 1.628 39.977 38.487 -0.229 0.000 1.203 19 N HN 0.256 nan 8.380 nan 0.000 0.496 20 F N 0.664 120.575 119.950 -0.065 0.000 2.522 20 F HA 0.439 4.966 4.527 -0.000 0.000 0.324 20 F C 0.118 175.889 175.800 -0.050 0.000 1.077 20 F CA -0.729 57.235 58.000 -0.060 0.000 0.944 20 F CB 1.792 40.755 39.000 -0.062 0.000 1.175 20 F HN 0.144 nan 8.300 nan 0.000 0.468 21 Q N 1.162 121.054 119.800 0.154 0.000 2.345 21 Q HA 0.592 4.932 4.340 -0.000 0.000 0.275 21 Q C 0.001 176.023 176.000 0.036 0.000 1.063 21 Q CA -0.729 55.112 55.803 0.062 0.000 0.819 21 Q CB 2.761 31.515 28.738 0.027 0.000 1.356 21 Q HN 0.968 nan 8.270 nan 0.000 0.418 22 G N 2.023 110.825 108.800 0.003 0.000 2.553 22 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 22 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 22 G C -0.340 174.540 174.900 -0.034 0.000 1.277 22 G CA -0.087 44.999 45.100 -0.023 0.000 0.910 22 G HN 0.753 nan 8.290 nan 0.000 0.576 23 D N 0.798 121.168 120.400 -0.050 0.000 2.355 23 D HA 0.188 4.827 4.640 -0.000 0.000 0.253 23 D C 1.464 177.714 176.300 -0.083 0.000 1.187 23 D CA 0.584 54.545 54.000 -0.064 0.000 0.900 23 D CB -0.244 40.519 40.800 -0.062 0.000 0.915 23 D HN 0.465 nan 8.370 nan 0.000 0.516 24 V N 0.626 120.488 119.914 -0.088 0.000 3.032 24 V HA 0.161 4.281 4.120 -0.000 0.000 0.307 24 V C 0.923 176.856 176.094 -0.268 0.000 1.097 24 V CA 0.244 62.459 62.300 -0.141 0.000 1.191 24 V CB 1.162 32.946 31.823 -0.065 0.000 0.964 24 V HN 0.212 nan 8.190 nan 0.000 0.494 25 T N 2.354 116.742 114.554 -0.276 0.000 3.097 25 T HA 0.453 4.803 4.350 -0.000 0.000 0.332 25 T C -1.339 173.228 174.700 -0.223 0.000 1.269 25 T CA -0.493 61.446 62.100 -0.269 0.000 1.076 25 T CB 1.571 70.350 68.868 -0.149 0.000 1.209 25 T HN 0.400 nan 8.240 nan 0.000 0.474 26 V N 6.357 126.142 119.914 -0.215 0.000 2.318 26 V HA 0.406 4.526 4.120 -0.000 0.000 0.271 26 V C 0.652 176.731 176.094 -0.025 0.000 1.030 26 V CA -0.656 61.596 62.300 -0.079 0.000 0.844 26 V CB 0.422 32.226 31.823 -0.033 0.000 1.015 26 V HN 0.815 nan 8.190 nan 0.000 0.460 27 L N 3.598 124.825 121.223 0.007 0.000 2.473 27 L HA 0.124 4.463 4.340 -0.000 0.000 0.265 27 L C 1.999 178.889 176.870 0.033 0.000 1.243 27 L CA 0.301 55.151 54.840 0.016 0.000 0.822 27 L CB 0.312 42.388 42.059 0.028 0.000 1.101 27 L HN 0.773 nan 8.230 nan 0.000 0.507 28 S N -0.211 115.505 115.700 0.026 0.000 2.400 28 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 28 S C 1.156 175.782 174.600 0.043 0.000 1.025 28 S CA 1.402 59.620 58.200 0.030 0.000 0.993 28 S CB -0.878 62.335 63.200 0.021 0.000 0.808 28 S HN 0.870 nan 8.310 nan 0.000 0.478 29 N N 0.751 119.480 118.700 0.049 0.000 2.461 29 N HA 0.245 4.985 4.740 -0.000 0.000 0.188 29 N C 1.240 176.797 175.510 0.077 0.000 1.134 29 N CA 0.398 53.482 53.050 0.056 0.000 0.878 29 N CB 0.013 38.530 38.487 0.051 0.000 0.972 29 N HN 0.603 nan 8.380 nan 0.000 0.456 30 G N 0.446 109.305 108.800 0.100 0.000 2.176 30 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 30 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 30 G C -0.365 174.680 174.900 0.243 0.000 0.986 30 G CA -0.194 44.992 45.100 0.145 0.000 0.643 30 G HN 0.516 nan 8.290 nan 0.000 0.522 31 N N -0.379 118.442 118.700 0.202 0.000 2.434 31 N HA 0.692 5.432 4.740 -0.000 0.000 0.266 31 N C -0.168 175.457 175.510 0.191 0.000 1.223 31 N CA -0.436 52.764 53.050 0.251 0.000 0.972 31 N CB 1.205 39.786 38.487 0.158 0.000 1.207 31 N HN 0.205 nan 8.380 nan 0.000 0.525 32 I N 0.692 121.337 120.570 0.125 0.000 2.404 32 I HA 0.166 4.336 4.170 -0.000 0.000 0.293 32 I C -0.354 175.759 176.117 -0.006 0.000 0.992 32 I CA -0.523 60.779 61.300 0.002 0.000 1.149 32 I CB 1.744 39.655 38.000 -0.148 0.000 1.315 32 I HN 0.418 nan 8.210 nan 0.000 0.446 33 Q N 5.554 125.341 119.800 -0.022 0.000 2.314 33 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 33 Q C 0.067 176.053 176.000 -0.025 0.000 0.951 33 Q CA -0.465 55.335 55.803 -0.005 0.000 0.909 33 Q CB 1.579 30.312 28.738 -0.009 0.000 1.236 33 Q HN 0.743 nan 8.270 nan 0.000 0.444 34 L N 2.055 123.277 121.223 -0.002 0.000 2.127 34 L HA 0.048 4.388 4.340 -0.000 0.000 0.203 34 L C 1.231 178.073 176.870 -0.047 0.000 1.080 34 L CA 0.860 55.677 54.840 -0.038 0.000 0.768 34 L CB -0.099 41.910 42.059 -0.083 0.000 0.924 34 L HN 0.691 nan 8.230 nan 0.000 0.444 35 T N -3.249 111.311 114.554 0.010 0.000 2.937 35 T HA 0.273 4.623 4.350 -0.000 0.000 0.283 35 T C -0.242 174.451 174.700 -0.011 0.000 1.012 35 T CA -0.740 61.357 62.100 -0.004 0.000 0.997 35 T CB 2.103 70.994 68.868 0.038 0.000 1.136 35 T HN -0.087 nan 8.240 nan 0.000 0.551 36 N N 0.668 119.345 118.700 -0.038 0.000 2.417 36 N HA 0.231 4.971 4.740 -0.000 0.000 0.274 36 N C 0.506 175.970 175.510 -0.077 0.000 0.987 36 N CA -0.683 52.335 53.050 -0.053 0.000 0.912 36 N CB 1.255 39.708 38.487 -0.057 0.000 1.177 36 N HN 0.411 nan 8.380 nan 0.000 0.490 37 L N 3.156 124.325 121.223 -0.090 0.000 2.046 37 L HA -0.034 4.305 4.340 -0.000 0.000 0.208 37 L C 1.671 178.435 176.870 -0.177 0.000 1.077 37 L CA 1.307 56.052 54.840 -0.158 0.000 0.747 37 L CB -0.769 41.215 42.059 -0.125 0.000 0.896 37 L HN 0.603 nan 8.230 nan 0.000 0.432 38 N N -0.286 118.355 118.700 -0.097 0.000 2.521 38 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 38 N C 0.308 175.785 175.510 -0.056 0.000 1.146 38 N CA 0.440 53.452 53.050 -0.062 0.000 0.893 38 N CB 0.199 38.667 38.487 -0.031 0.000 0.975 38 N HN 0.384 nan 8.380 nan 0.000 0.451 39 K N 0.848 121.205 120.400 -0.073 0.000 2.206 39 K HA 0.344 4.664 4.320 -0.000 0.000 0.264 39 K C -0.440 176.123 176.600 -0.062 0.000 0.967 39 K CA -0.561 55.693 56.287 -0.056 0.000 0.844 39 K CB 2.637 35.106 32.500 -0.052 0.000 1.099 39 K HN -0.258 nan 8.250 nan 0.000 0.441 40 V N 3.377 123.269 119.914 -0.037 0.000 2.715 40 V HA -0.037 4.083 4.120 -0.000 0.000 0.299 40 V C 0.422 176.494 176.094 -0.037 0.000 1.054 40 V CA 0.049 62.332 62.300 -0.028 0.000 1.077 40 V CB 0.313 32.132 31.823 -0.007 0.000 0.972 40 V HN 0.932 nan 8.190 nan 0.000 0.484 41 N N 1.992 120.667 118.700 -0.041 0.000 2.725 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 41 N C 0.160 175.636 175.510 -0.057 0.000 1.031 41 N CA 0.599 53.621 53.050 -0.047 0.000 0.720 41 N CB -0.466 37.999 38.487 -0.037 0.000 0.930 41 N HN 0.655 nan 8.380 nan 0.000 0.543 42 S N 0.195 115.857 115.700 -0.063 0.000 2.549 42 S HA 0.397 4.866 4.470 -0.000 0.000 0.283 42 S C 0.007 174.556 174.600 -0.086 0.000 1.320 42 S CA -0.250 57.909 58.200 -0.068 0.000 1.058 42 S CB 0.687 63.848 63.200 -0.065 0.000 0.882 42 S HN 0.196 nan 8.310 nan 0.000 0.498 43 V N 3.840 123.701 119.914 -0.088 0.000 2.668 43 V HA 0.715 4.834 4.120 -0.000 0.000 0.304 43 V C 0.357 176.394 176.094 -0.095 0.000 1.071 43 V CA -0.447 61.786 62.300 -0.112 0.000 0.894 43 V CB 1.924 33.678 31.823 -0.114 0.000 1.008 43 V HN 0.994 nan 8.190 nan 0.000 0.425 44 G N 4.280 113.016 108.800 -0.106 0.000 2.617 44 G HA2 0.801 4.761 3.960 -0.000 0.000 0.306 44 G HA3 0.801 4.761 3.960 -0.000 0.000 0.306 44 G C -1.169 173.705 174.900 -0.043 0.000 1.360 44 G CA -0.750 44.311 45.100 -0.064 0.000 0.983 44 G HN 0.558 nan 8.290 nan 0.000 0.496 45 R N 0.392 120.902 120.500 0.017 0.000 2.673 45 R HA 0.693 5.033 4.340 -0.000 0.000 0.281 45 R C -1.754 174.608 176.300 0.104 0.000 0.991 45 R CA -0.920 55.221 56.100 0.068 0.000 0.896 45 R CB 2.919 33.261 30.300 0.070 0.000 1.201 45 R HN 0.429 nan 8.270 nan 0.000 0.457 46 V N 4.729 124.701 119.914 0.097 0.000 2.638 46 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 46 V C -1.443 174.622 176.094 -0.047 0.000 1.052 46 V CA -0.630 61.684 62.300 0.023 0.000 0.885 46 V CB 1.782 33.630 31.823 0.042 0.000 0.999 46 V HN 0.593 nan 8.190 nan 0.000 0.424 47 L N 5.795 126.952 121.223 -0.109 0.000 2.371 47 L HA 0.527 4.867 4.340 -0.000 0.000 0.262 47 L C -1.280 175.573 176.870 -0.029 0.000 1.006 47 L CA -0.941 53.847 54.840 -0.086 0.000 0.818 47 L CB 2.195 44.168 42.059 -0.144 0.000 1.354 47 L HN 0.723 nan 8.230 nan 0.000 0.415 48 Y N 1.420 121.680 120.300 -0.066 0.000 2.480 48 Y HA 0.293 4.843 4.550 -0.000 0.000 0.341 48 Y C 1.100 176.866 175.900 -0.224 0.000 1.031 48 Y CA -0.019 57.934 58.100 -0.245 0.000 1.295 48 Y CB 1.438 39.606 38.460 -0.486 0.000 1.162 48 Y HN 0.749 nan 8.280 nan 0.000 0.523 49 A N 6.557 129.000 122.820 -0.628 0.000 1.896 49 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 49 A C 1.411 178.710 177.584 -0.474 0.000 1.206 49 A CA 1.720 53.449 52.037 -0.514 0.000 0.647 49 A CB -0.718 17.998 19.000 -0.474 0.000 0.828 49 A HN 0.837 nan 8.150 nan 0.000 0.455 50 M N 1.683 120.857 119.600 -0.710 0.000 2.217 50 M HA 0.204 4.684 4.480 -0.000 0.000 0.352 50 M C -2.338 173.888 176.300 -0.123 0.000 1.376 50 M CA -1.981 53.111 55.300 -0.346 0.000 1.107 50 M CB 0.870 33.305 32.600 -0.275 0.000 1.723 50 M HN 0.090 nan 8.290 nan 0.000 0.461 51 P HA 0.137 nan 4.420 nan 0.000 0.276 51 P C -1.232 176.094 177.300 0.044 0.000 1.235 51 P CA -0.285 62.799 63.100 -0.027 0.000 0.772 51 P CB 0.722 32.385 31.700 -0.061 0.000 0.871 52 V N 4.907 124.884 119.914 0.106 0.000 2.439 52 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 52 V C 1.203 177.366 176.094 0.115 0.000 1.039 52 V CA -0.651 61.752 62.300 0.173 0.000 0.913 52 V CB 1.149 33.175 31.823 0.337 0.000 0.983 52 V HN 0.528 nan 8.190 nan 0.000 0.460 53 R N 4.626 125.182 120.500 0.094 0.000 2.429 53 R HA 0.230 4.570 4.340 -0.000 0.000 0.302 53 R C 1.108 177.476 176.300 0.112 0.000 1.268 53 R CA -0.203 55.917 56.100 0.034 0.000 1.090 53 R CB 0.097 30.403 30.300 0.009 0.000 1.102 53 R HN 0.892 nan 8.270 nan 0.000 0.522 54 I N 2.140 122.794 120.570 0.139 0.000 3.001 54 I HA 0.145 4.315 4.170 -0.000 0.000 0.268 54 I C 0.182 176.551 176.117 0.420 0.000 1.267 54 I CA -0.029 61.451 61.300 0.299 0.000 1.472 54 I CB -0.198 38.007 38.000 0.342 0.000 1.089 54 I HN 0.370 nan 8.210 nan 0.000 0.468 55 W N 0.123 121.486 121.300 0.105 0.000 2.989 55 W HA 0.646 5.306 4.660 -0.000 0.000 0.344 55 W C -1.690 174.871 176.519 0.070 0.000 1.233 55 W CA -1.188 56.213 57.345 0.093 0.000 1.187 55 W CB 0.725 30.239 29.460 0.090 0.000 1.443 55 W HN -0.221 nan 8.180 nan 0.000 0.573 56 S N 0.625 116.566 115.700 0.402 0.000 2.594 56 S HA 0.361 4.831 4.470 -0.000 0.000 0.296 56 S C 0.743 175.545 174.600 0.338 0.000 1.124 56 S CA 0.183 58.496 58.200 0.188 0.000 1.011 56 S CB 1.507 64.785 63.200 0.129 0.000 1.016 56 S HN 0.603 nan 8.310 nan 0.000 0.485 57 S N 4.300 120.128 115.700 0.213 0.000 2.453 57 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 57 S C 1.932 176.634 174.600 0.169 0.000 1.005 57 S CA 0.628 59.006 58.200 0.296 0.000 0.949 57 S CB -0.532 62.786 63.200 0.196 0.000 0.774 57 S HN 0.899 nan 8.310 nan 0.000 0.510 58 A N 2.768 125.655 122.820 0.111 0.000 1.835 58 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 58 A C 2.578 180.214 177.584 0.087 0.000 1.199 58 A CA 2.277 54.361 52.037 0.079 0.000 0.615 58 A CB -1.599 17.433 19.000 0.054 0.000 0.838 58 A HN 0.706 nan 8.150 nan 0.000 0.444 59 T N -4.468 110.146 114.554 0.100 0.000 3.054 59 T HA 0.399 4.749 4.350 -0.000 0.000 0.259 59 T C 1.525 176.289 174.700 0.106 0.000 1.092 59 T CA 1.166 63.321 62.100 0.091 0.000 1.121 59 T CB 0.131 69.050 68.868 0.085 0.000 0.912 59 T HN 1.820 nan 8.240 nan 0.000 0.489 60 G N 1.670 110.565 108.800 0.157 0.000 2.179 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 60 G C -0.053 174.932 174.900 0.141 0.000 0.977 60 G CA -0.006 45.185 45.100 0.152 0.000 0.641 60 G HN 0.665 nan 8.290 nan 0.000 0.533 61 N N -0.687 118.112 118.700 0.164 0.000 2.444 61 N HA 0.466 5.206 4.740 -0.000 0.000 0.255 61 N C -0.216 175.432 175.510 0.230 0.000 1.255 61 N CA 0.142 53.285 53.050 0.155 0.000 0.933 61 N CB 1.278 39.847 38.487 0.137 0.000 1.143 61 N HN 0.098 nan 8.380 nan 0.000 0.453 62 V N 0.665 120.701 119.914 0.204 0.000 2.735 62 V HA 0.583 4.703 4.120 -0.000 0.000 0.310 62 V C -0.075 176.184 176.094 0.274 0.000 1.061 62 V CA -0.862 61.604 62.300 0.276 0.000 0.913 62 V CB 1.604 33.564 31.823 0.228 0.000 1.005 62 V HN 0.784 nan 8.190 nan 0.000 0.428 63 A N 2.788 125.812 122.820 0.339 0.000 2.271 63 A HA 0.820 5.140 4.320 -0.000 0.000 0.288 63 A C 0.207 178.019 177.584 0.380 0.000 1.094 63 A CA -0.277 51.946 52.037 0.311 0.000 0.828 63 A CB 0.736 19.928 19.000 0.320 0.000 1.091 63 A HN 0.774 nan 8.150 nan 0.000 0.493 64 S N -0.544 115.314 115.700 0.262 0.000 2.578 64 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 64 S C -0.872 173.849 174.600 0.203 0.000 1.091 64 S CA -0.284 58.028 58.200 0.185 0.000 1.032 64 S CB 0.989 64.202 63.200 0.022 0.000 1.064 64 S HN 0.842 nan 8.310 nan 0.000 0.508 65 F N 0.247 120.243 119.950 0.076 0.000 2.645 65 F HA 0.858 5.385 4.527 -0.000 0.000 0.310 65 F C -1.702 174.005 175.800 -0.154 0.000 1.102 65 F CA -1.421 56.471 58.000 -0.179 0.000 0.952 65 F CB 0.967 39.764 39.000 -0.339 0.000 1.326 65 F HN 0.402 nan 8.300 nan 0.000 0.456 66 L N 1.937 123.110 121.223 -0.085 0.000 2.406 66 L HA 0.817 5.157 4.340 -0.000 0.000 0.272 66 L C -1.033 175.794 176.870 -0.073 0.000 0.980 66 L CA 0.085 54.889 54.840 -0.059 0.000 0.831 66 L CB 1.863 43.860 42.059 -0.103 0.000 1.253 66 L HN 1.020 nan 8.230 nan 0.000 0.406 67 T N 2.812 117.430 114.554 0.107 0.000 2.909 67 T HA 0.852 5.202 4.350 -0.000 0.000 0.299 67 T C -1.166 173.666 174.700 0.220 0.000 1.073 67 T CA -0.274 61.948 62.100 0.203 0.000 0.999 67 T CB 1.305 70.467 68.868 0.490 0.000 1.098 67 T HN 0.718 nan 8.240 nan 0.000 0.477 68 S N 2.125 118.008 115.700 0.304 0.000 2.599 68 S HA 0.965 5.435 4.470 -0.000 0.000 0.287 68 S C -1.543 173.343 174.600 0.476 0.000 1.105 68 S CA -0.735 57.589 58.200 0.206 0.000 0.899 68 S CB 1.324 64.590 63.200 0.110 0.000 1.100 68 S HN 0.798 nan 8.310 nan 0.000 0.482 69 F N -1.237 118.829 119.950 0.193 0.000 2.725 69 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 69 F C -0.997 174.859 175.800 0.092 0.000 1.121 69 F CA -0.993 57.132 58.000 0.207 0.000 0.978 69 F CB 0.538 39.652 39.000 0.190 0.000 1.274 69 F HN 0.518 nan 8.300 nan 0.000 0.440 70 S N 2.232 118.130 115.700 0.330 0.000 2.500 70 S HA 0.902 5.372 4.470 -0.000 0.000 0.301 70 S C -1.076 173.651 174.600 0.211 0.000 1.092 70 S CA -0.580 57.698 58.200 0.130 0.000 1.030 70 S CB 1.784 65.014 63.200 0.051 0.000 1.031 70 S HN 1.257 nan 8.310 nan 0.000 0.483 71 F N -0.424 119.533 119.950 0.012 0.000 2.679 71 F HA 0.910 5.437 4.527 -0.000 0.000 0.341 71 F C -0.563 175.233 175.800 -0.008 0.000 1.095 71 F CA -1.049 56.928 58.000 -0.038 0.000 1.004 71 F CB 1.327 40.254 39.000 -0.122 0.000 1.388 71 F HN 0.772 nan 8.300 nan 0.000 0.505 72 E N 1.670 122.080 120.200 0.351 0.000 2.343 72 E HA 0.390 4.740 4.350 -0.000 0.000 0.286 72 E C -2.095 174.648 176.600 0.237 0.000 0.915 72 E CA -0.726 55.791 56.400 0.195 0.000 0.784 72 E CB 1.877 31.623 29.700 0.077 0.000 1.251 72 E HN 0.844 nan 8.360 nan 0.000 0.407 73 M N 3.230 122.960 119.600 0.218 0.000 2.508 73 M HA 0.486 4.966 4.480 -0.000 0.000 0.327 73 M C -0.602 175.720 176.300 0.036 0.000 1.160 73 M CA -0.682 54.684 55.300 0.111 0.000 0.980 73 M CB 2.177 34.877 32.600 0.167 0.000 1.693 73 M HN 0.304 nan 8.290 nan 0.000 0.452 74 K N 1.411 121.794 120.400 -0.027 0.000 2.513 74 K HA 0.338 4.658 4.320 -0.000 0.000 0.251 74 K C -1.691 174.891 176.600 -0.031 0.000 0.939 74 K CA -0.701 55.575 56.287 -0.017 0.000 0.793 74 K CB 1.823 34.318 32.500 -0.007 0.000 1.241 74 K HN 0.537 nan 8.250 nan 0.000 0.431 75 D N 2.623 123.020 120.400 -0.005 0.000 2.382 75 D HA 0.241 4.880 4.640 -0.000 0.000 0.240 75 D C -0.117 176.195 176.300 0.020 0.000 1.146 75 D CA 0.303 54.310 54.000 0.012 0.000 0.897 75 D CB 0.551 41.365 40.800 0.023 0.000 1.197 75 D HN 0.442 nan 8.370 nan 0.000 0.432 76 I N -2.252 118.348 120.570 0.050 0.000 2.769 76 I HA 0.517 4.687 4.170 -0.000 0.000 0.298 76 I C -0.287 175.902 176.117 0.121 0.000 1.128 76 I CA -1.475 59.870 61.300 0.075 0.000 1.031 76 I CB 1.780 39.823 38.000 0.071 0.000 1.235 76 I HN -0.138 nan 8.210 nan 0.000 0.423 77 K N 2.833 123.294 120.400 0.102 0.000 2.518 77 K HA 0.032 4.352 4.320 -0.000 0.000 0.276 77 K C 0.282 176.929 176.600 0.079 0.000 0.974 77 K CA 1.234 57.566 56.287 0.075 0.000 0.986 77 K CB 0.000 32.529 32.500 0.048 0.000 0.901 77 K HN 0.886 nan 8.250 nan 0.000 0.497 78 D N -0.304 120.078 120.400 -0.031 0.000 2.614 78 D HA -0.282 4.358 4.640 -0.000 0.000 0.182 78 D C -0.335 175.770 176.300 -0.326 0.000 1.067 78 D CA 1.661 55.538 54.000 -0.205 0.000 1.053 78 D CB -1.032 39.561 40.800 -0.344 0.000 1.117 78 D HN 0.444 nan 8.370 nan 0.000 0.438 79 Y N 0.853 121.160 120.300 0.012 0.000 2.457 79 Y HA 0.467 5.017 4.550 -0.000 0.000 0.333 79 Y C 0.617 176.534 175.900 0.029 0.000 1.119 79 Y CA -0.955 57.156 58.100 0.017 0.000 1.143 79 Y CB 0.993 39.460 38.460 0.010 0.000 1.230 79 Y HN -0.338 nan 8.280 nan 0.000 0.469 80 D N 3.516 124.039 120.400 0.204 0.000 2.308 80 D HA 0.230 4.869 4.640 -0.000 0.000 0.251 80 D C -2.592 173.811 176.300 0.171 0.000 1.127 80 D CA -1.663 52.436 54.000 0.166 0.000 0.876 80 D CB 0.872 41.783 40.800 0.185 0.000 1.176 80 D HN 0.126 nan 8.370 nan 0.000 0.446 81 P HA 0.231 nan 4.420 nan 0.000 0.260 81 P C -1.210 176.198 177.300 0.181 0.000 1.207 81 P CA 0.271 63.443 63.100 0.119 0.000 0.780 81 P CB 0.563 32.320 31.700 0.094 0.000 0.789 82 A N 3.319 126.231 122.820 0.153 0.000 2.612 82 A HA 0.494 4.814 4.320 -0.000 0.000 0.293 82 A C -0.364 177.336 177.584 0.193 0.000 1.075 82 A CA -0.430 51.719 52.037 0.186 0.000 0.680 82 A CB 1.122 20.160 19.000 0.063 0.000 1.279 82 A HN 0.309 nan 8.150 nan 0.000 0.411 83 D N -0.448 120.090 120.400 0.229 0.000 2.474 83 D HA 0.455 5.095 4.640 -0.000 0.000 0.213 83 D C 0.669 177.091 176.300 0.204 0.000 1.120 83 D CA 1.560 55.669 54.000 0.182 0.000 0.836 83 D CB 1.030 41.869 40.800 0.066 0.000 1.019 83 D HN 1.444 nan 8.370 nan 0.000 0.507 84 G N 0.001 108.967 108.800 0.277 0.000 2.408 84 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.682 84 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.682 84 G C -1.199 173.732 174.900 0.051 0.000 1.303 84 G CA -0.942 44.289 45.100 0.217 0.000 0.966 84 G HN 0.053 nan 8.290 nan 0.000 0.560 85 I N 0.188 120.775 120.570 0.028 0.000 2.603 85 I HA 0.763 4.933 4.170 -0.000 0.000 0.300 85 I C 0.001 176.167 176.117 0.083 0.000 1.017 85 I CA -1.045 60.215 61.300 -0.066 0.000 1.098 85 I CB 2.152 39.980 38.000 -0.287 0.000 1.279 85 I HN 0.689 nan 8.210 nan 0.000 0.437 86 I N 4.762 125.380 120.570 0.082 0.000 2.569 86 I HA 0.410 4.579 4.170 -0.000 0.000 0.290 86 I C -1.675 174.636 176.117 0.324 0.000 1.088 86 I CA -0.640 60.754 61.300 0.156 0.000 1.047 86 I CB 1.981 39.949 38.000 -0.053 0.000 1.237 86 I HN 0.502 nan 8.210 nan 0.000 0.421 87 F N 9.633 129.738 119.950 0.258 0.000 2.405 87 F HA 0.681 5.208 4.527 -0.000 0.000 0.355 87 F C -1.307 174.595 175.800 0.169 0.000 1.121 87 F CA -0.699 57.353 58.000 0.086 0.000 1.112 87 F CB 0.798 39.855 39.000 0.096 0.000 1.126 87 F HN 0.355 nan 8.300 nan 0.000 0.481 88 F N 4.842 124.256 119.950 -0.893 0.000 2.650 88 F HA 0.830 5.356 4.527 -0.000 0.000 0.320 88 F C -1.798 173.553 175.800 -0.748 0.000 1.091 88 F CA -1.556 56.062 58.000 -0.636 0.000 0.962 88 F CB 1.458 40.257 39.000 -0.335 0.000 1.363 88 F HN 0.212 nan 8.300 nan 0.000 0.482 89 I N 1.945 122.227 120.570 -0.480 0.000 2.447 89 I HA 0.762 4.931 4.170 -0.000 0.000 0.287 89 I C -0.577 175.367 176.117 -0.289 0.000 1.023 89 I CA -0.807 60.078 61.300 -0.692 0.000 1.083 89 I CB 1.626 39.251 38.000 -0.625 0.000 1.245 89 I HN 0.992 nan 8.210 nan 0.000 0.434 90 A N 6.908 129.530 122.820 -0.329 0.000 2.569 90 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 90 A C -2.939 174.502 177.584 -0.237 0.000 1.136 90 A CA -1.790 50.153 52.037 -0.156 0.000 0.710 90 A CB 1.546 20.604 19.000 0.095 0.000 1.303 90 A HN 0.369 nan 8.150 nan 0.000 0.413 91 P HA 0.038 nan 4.420 nan 0.000 0.267 91 P C 0.611 177.829 177.300 -0.137 0.000 1.200 91 P CA 0.353 63.337 63.100 -0.192 0.000 0.772 91 P CB 0.451 32.052 31.700 -0.164 0.000 0.855 92 E N 2.377 122.503 120.200 -0.123 0.000 2.331 92 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 92 E C 0.396 176.946 176.600 -0.082 0.000 1.008 92 E CA 1.228 57.563 56.400 -0.108 0.000 0.843 92 E CB -0.487 29.154 29.700 -0.099 0.000 0.761 92 E HN 0.526 nan 8.360 nan 0.000 0.507 93 D N 1.095 121.457 120.400 -0.063 0.000 2.358 93 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 93 D C 0.199 176.482 176.300 -0.029 0.000 1.123 93 D CA -0.122 53.853 54.000 -0.042 0.000 0.833 93 D CB 0.059 40.842 40.800 -0.028 0.000 0.946 93 D HN -0.052 nan 8.370 nan 0.000 0.505 94 T N 0.529 115.065 114.554 -0.030 0.000 2.928 94 T HA 0.056 4.406 4.350 -0.000 0.000 0.305 94 T C -0.304 174.396 174.700 -0.001 0.000 1.035 94 T CA 0.297 62.397 62.100 -0.001 0.000 1.145 94 T CB 0.978 69.866 68.868 0.033 0.000 0.963 94 T HN 0.067 nan 8.240 nan 0.000 0.545 95 Q N 2.885 122.683 119.800 -0.004 0.000 2.462 95 Q HA 0.410 4.750 4.340 -0.000 0.000 0.285 95 Q C -0.378 175.599 176.000 -0.039 0.000 1.035 95 Q CA -0.750 55.043 55.803 -0.017 0.000 0.799 95 Q CB 1.926 30.653 28.738 -0.018 0.000 1.452 95 Q HN 0.766 nan 8.270 nan 0.000 0.404 96 I N 3.083 123.622 120.570 -0.052 0.000 2.741 96 I HA -0.028 4.142 4.170 -0.000 0.000 0.288 96 I C -1.797 174.280 176.117 -0.067 0.000 1.192 96 I CA -0.946 60.305 61.300 -0.082 0.000 1.426 96 I CB 0.050 38.005 38.000 -0.076 0.000 1.367 96 I HN 0.209 nan 8.210 nan 0.000 0.563 97 P HA -0.022 nan 4.420 nan 0.000 0.264 97 P C -0.576 176.699 177.300 -0.042 0.000 1.183 97 P CA -0.084 62.983 63.100 -0.054 0.000 0.763 97 P CB 0.484 32.145 31.700 -0.065 0.000 0.807 98 A N 3.568 126.373 122.820 -0.026 0.000 2.524 98 A HA 0.434 4.754 4.320 -0.000 0.000 0.250 98 A C 1.434 179.007 177.584 -0.020 0.000 1.078 98 A CA 0.513 52.538 52.037 -0.021 0.000 0.761 98 A CB -1.103 17.889 19.000 -0.013 0.000 1.012 98 A HN 0.905 nan 8.150 nan 0.000 0.500 99 G N 1.805 110.593 108.800 -0.021 0.000 2.198 99 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.257 99 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.257 99 G C 0.473 175.360 174.900 -0.021 0.000 1.042 99 G CA 0.601 45.691 45.100 -0.017 0.000 0.791 99 G HN 1.851 nan 8.290 nan 0.000 0.502 100 S N -0.334 115.346 115.700 -0.034 0.000 2.544 100 S HA 0.311 4.781 4.470 -0.000 0.000 0.290 100 S C 1.830 176.407 174.600 -0.037 0.000 1.276 100 S CA 0.134 58.306 58.200 -0.045 0.000 1.075 100 S CB -0.093 63.065 63.200 -0.070 0.000 0.849 100 S HN 1.049 nan 8.310 nan 0.000 0.494 101 I N 3.248 123.802 120.570 -0.026 0.000 3.810 101 I HA 0.373 4.543 4.170 -0.000 0.000 0.322 101 I C 1.319 177.418 176.117 -0.030 0.000 1.288 101 I CA -0.168 61.121 61.300 -0.017 0.000 1.143 101 I CB -1.404 36.600 38.000 0.007 0.000 1.012 101 I HN 0.837 nan 8.210 nan 0.000 0.423 102 G N 1.952 110.720 108.800 -0.054 0.000 2.596 102 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.295 102 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.295 102 G C 0.701 175.569 174.900 -0.053 0.000 1.240 102 G CA 0.516 45.573 45.100 -0.073 0.000 0.985 102 G HN 1.387 nan 8.290 nan 0.000 0.555 103 G N -1.310 107.456 108.800 -0.056 0.000 2.611 103 G HA2 0.155 4.115 3.960 -0.000 0.000 0.301 103 G HA3 0.155 4.115 3.960 -0.000 0.000 0.301 103 G C 1.835 176.747 174.900 0.019 0.000 1.233 103 G CA 2.153 47.230 45.100 -0.038 0.000 0.993 103 G HN 2.476 nan 8.290 nan 0.000 0.553 104 G N -0.339 108.548 108.800 0.146 0.000 2.776 104 G HA2 0.273 4.233 3.960 -0.000 0.000 0.209 104 G HA3 0.273 4.233 3.960 -0.000 0.000 0.209 104 G C 1.617 176.548 174.900 0.051 0.000 1.145 104 G CA 2.132 47.406 45.100 0.290 0.000 0.791 104 G HN 1.835 nan 8.290 nan 0.000 0.530 105 T N -2.009 112.514 114.554 -0.052 0.000 3.065 105 T HA 0.203 4.553 4.350 -0.000 0.000 0.252 105 T C 1.600 176.138 174.700 -0.269 0.000 1.099 105 T CA 0.145 62.107 62.100 -0.231 0.000 1.063 105 T CB -0.151 68.632 68.868 -0.143 0.000 0.948 105 T HN 0.310 nan 8.240 nan 0.000 0.506 106 L N 0.488 121.589 121.223 -0.203 0.000 4.491 106 L HA -0.256 4.084 4.340 -0.000 0.000 0.433 106 L C 1.509 178.183 176.870 -0.328 0.000 1.135 106 L CA 0.683 55.375 54.840 -0.246 0.000 0.971 106 L CB -2.142 39.764 42.059 -0.255 0.000 1.949 106 L HN 0.705 nan 8.230 nan 0.000 0.953 107 G N -1.165 107.451 108.800 -0.305 0.000 2.157 107 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 107 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 107 G C 0.395 175.024 174.900 -0.451 0.000 0.979 107 G CA 0.425 45.333 45.100 -0.320 0.000 0.650 107 G HN 1.129 nan 8.290 nan 0.000 0.529 108 V N -2.379 117.190 119.914 -0.573 0.000 3.337 108 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 108 V C 0.432 176.210 176.094 -0.526 0.000 1.505 108 V CA 1.023 62.870 62.300 -0.756 0.000 1.072 108 V CB 0.211 31.176 31.823 -1.430 0.000 0.929 108 V HN 1.607 nan 8.190 nan 0.000 0.455 109 S N 0.288 115.797 115.700 -0.319 0.000 2.588 109 S HA 0.707 5.177 4.470 -0.000 0.000 0.275 109 S C -0.697 173.852 174.600 -0.084 0.000 1.130 109 S CA -0.100 58.030 58.200 -0.117 0.000 0.855 109 S CB 2.311 65.445 63.200 -0.110 0.000 1.116 109 S HN 0.511 nan 8.310 nan 0.000 0.472 110 D N 0.732 121.119 120.400 -0.021 0.000 2.376 110 D HA 0.282 4.922 4.640 -0.000 0.000 0.268 110 D C 1.174 177.486 176.300 0.021 0.000 1.252 110 D CA -0.184 53.814 54.000 -0.003 0.000 1.041 110 D CB -0.837 39.972 40.800 0.016 0.000 1.109 110 D HN 0.428 nan 8.370 nan 0.000 0.552 111 T N -1.108 113.480 114.554 0.057 0.000 2.833 111 T HA -0.082 4.267 4.350 -0.000 0.000 0.269 111 T C 1.310 176.135 174.700 0.208 0.000 1.054 111 T CA 0.875 63.047 62.100 0.119 0.000 1.135 111 T CB -0.112 68.804 68.868 0.079 0.000 0.869 111 T HN 0.283 nan 8.240 nan 0.000 0.466 112 K N 0.655 121.145 120.400 0.150 0.000 2.487 112 K HA 0.204 4.524 4.320 -0.000 0.000 0.192 112 K C 1.478 178.200 176.600 0.204 0.000 1.027 112 K CA 0.383 56.784 56.287 0.190 0.000 1.054 112 K CB -0.255 32.306 32.500 0.102 0.000 0.824 112 K HN 0.461 nan 8.250 nan 0.000 0.510 113 G N 1.243 110.071 108.800 0.047 0.000 2.176 113 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 113 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 113 G C 0.147 175.005 174.900 -0.070 0.000 1.024 113 G CA 0.416 45.347 45.100 -0.281 0.000 0.755 113 G HN 0.542 nan 8.290 nan 0.000 0.507 114 A N -1.123 121.707 122.820 0.018 0.000 2.311 114 A HA 1.117 5.437 4.320 -0.000 0.000 0.334 114 A C 0.719 178.379 177.584 0.126 0.000 1.139 114 A CA 0.245 52.312 52.037 0.050 0.000 0.830 114 A CB 1.946 20.958 19.000 0.020 0.000 1.234 114 A HN 2.106 nan 8.150 nan 0.000 0.483 115 G N -1.061 107.817 108.800 0.130 0.000 2.340 115 G HA2 0.436 4.395 3.960 -0.000 0.000 0.299 115 G HA3 0.436 4.395 3.960 -0.000 0.000 0.299 115 G C -1.469 173.496 174.900 0.108 0.000 1.291 115 G CA -0.518 44.724 45.100 0.237 0.000 0.841 115 G HN 1.012 nan 8.290 nan 0.000 0.500 116 H N 0.008 119.143 119.070 0.108 0.000 2.418 116 H HA 0.592 5.148 4.556 -0.000 0.000 0.238 116 H C -0.880 174.488 175.328 0.067 0.000 1.403 116 H CA -0.854 55.182 56.048 -0.020 0.000 1.419 116 H CB -0.035 29.733 29.762 0.010 0.000 1.463 116 H HN 0.472 nan 8.280 nan 0.000 0.515 117 F N 0.768 120.761 119.950 0.072 0.000 2.686 117 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 117 F C -2.152 173.654 175.800 0.011 0.000 1.128 117 F CA -1.158 56.839 58.000 -0.006 0.000 0.946 117 F CB 0.928 39.922 39.000 -0.009 0.000 1.336 117 F HN -0.094 nan 8.300 nan 0.000 0.457 118 V N 0.943 120.911 119.914 0.091 0.000 2.656 118 V HA 0.964 5.084 4.120 -0.000 0.000 0.307 118 V C -0.102 176.121 176.094 0.216 0.000 1.051 118 V CA 0.079 62.412 62.300 0.055 0.000 0.893 118 V CB 1.361 33.191 31.823 0.011 0.000 0.999 118 V HN 1.359 nan 8.190 nan 0.000 0.426 119 G N 2.714 111.664 108.800 0.250 0.000 2.495 119 G HA2 0.574 4.534 3.960 -0.000 0.000 0.294 119 G HA3 0.574 4.534 3.960 -0.000 0.000 0.294 119 G C -2.061 172.982 174.900 0.238 0.000 1.397 119 G CA -0.450 44.803 45.100 0.255 0.000 0.790 119 G HN 0.547 nan 8.290 nan 0.000 0.486 120 V N 1.211 121.291 119.914 0.277 0.000 2.378 120 V HA 0.484 4.604 4.120 -0.000 0.000 0.288 120 V C -0.132 175.938 176.094 -0.040 0.000 1.016 120 V CA -0.678 61.711 62.300 0.149 0.000 0.840 120 V CB 0.955 32.963 31.823 0.308 0.000 0.994 120 V HN 0.919 nan 8.190 nan 0.000 0.431 121 E N 3.994 124.061 120.200 -0.221 0.000 2.214 121 E HA 0.665 5.015 4.350 -0.000 0.000 0.274 121 E C -1.517 174.688 176.600 -0.659 0.000 0.977 121 E CA -0.708 55.522 56.400 -0.283 0.000 0.827 121 E CB 1.683 31.310 29.700 -0.122 0.000 1.130 121 E HN 0.442 nan 8.360 nan 0.000 0.394 122 F N 1.538 121.390 119.950 -0.163 0.000 2.453 122 F HA 0.210 4.737 4.527 -0.000 0.000 0.358 122 F C -0.287 175.456 175.800 -0.094 0.000 1.129 122 F CA -0.973 56.858 58.000 -0.281 0.000 1.200 122 F CB 1.009 39.775 39.000 -0.390 0.000 1.431 122 F HN 0.445 nan 8.300 nan 0.000 0.503 123 D N 1.658 122.007 120.400 -0.085 0.000 2.316 123 D HA 0.104 4.744 4.640 -0.000 0.000 0.245 123 D C 0.920 177.261 176.300 0.069 0.000 1.171 123 D CA 0.124 54.057 54.000 -0.112 0.000 0.856 123 D CB 1.359 41.846 40.800 -0.521 0.000 1.090 123 D HN 0.487 nan 8.370 nan 0.000 0.476 124 T N 1.275 115.957 114.554 0.212 0.000 3.214 124 T HA 0.198 4.548 4.350 -0.000 0.000 0.264 124 T C -0.133 174.730 174.700 0.271 0.000 1.012 124 T CA -0.506 61.749 62.100 0.259 0.000 0.901 124 T CB -0.481 68.552 68.868 0.275 0.000 1.070 124 T HN 0.324 nan 8.240 nan 0.000 0.561 125 Y N 0.517 120.893 120.300 0.128 0.000 2.442 125 Y HA 0.524 5.074 4.550 -0.000 0.000 0.330 125 Y C -0.751 175.250 175.900 0.168 0.000 1.100 125 Y CA -1.062 57.119 58.100 0.134 0.000 1.034 125 Y CB 2.188 40.718 38.460 0.116 0.000 1.285 125 Y HN 0.062 nan 8.280 nan 0.000 0.440 126 S N 4.609 120.062 115.700 -0.411 0.000 2.411 126 S HA 0.288 4.758 4.470 -0.000 0.000 0.304 126 S C -0.917 173.684 174.600 0.002 0.000 1.098 126 S CA -0.403 57.734 58.200 -0.105 0.000 1.068 126 S CB -0.758 62.364 63.200 -0.129 0.000 1.032 126 S HN 0.672 nan 8.310 nan 0.000 0.511 127 N N 2.618 121.445 118.700 0.211 0.000 2.589 127 N HA 0.132 4.872 4.740 -0.000 0.000 0.232 127 N C 1.092 176.629 175.510 0.045 0.000 1.015 127 N CA -0.375 52.783 53.050 0.180 0.000 0.931 127 N CB 1.281 39.925 38.487 0.262 0.000 1.150 127 N HN 0.574 nan 8.380 nan 0.000 0.512 128 S N 1.376 117.076 115.700 0.001 0.000 2.440 128 S HA -0.239 4.231 4.470 -0.000 0.000 0.238 128 S C 1.604 176.159 174.600 -0.075 0.000 1.010 128 S CA 0.808 58.995 58.200 -0.021 0.000 0.972 128 S CB -0.167 63.022 63.200 -0.018 0.000 0.774 128 S HN 0.683 nan 8.310 nan 0.000 0.501 129 E N 1.092 121.164 120.200 -0.214 0.000 2.268 129 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 129 E C 0.640 177.052 176.600 -0.314 0.000 0.995 129 E CA 0.914 57.107 56.400 -0.345 0.000 0.836 129 E CB -0.592 28.767 29.700 -0.568 0.000 0.763 129 E HN 0.879 nan 8.360 nan 0.000 0.491 130 Y N 0.835 121.178 120.300 0.071 0.000 2.636 130 Y HA 0.270 4.820 4.550 -0.000 0.000 0.260 130 Y C 0.052 175.992 175.900 0.067 0.000 1.177 130 Y CA -0.709 57.434 58.100 0.072 0.000 1.209 130 Y CB 0.266 38.781 38.460 0.091 0.000 1.166 130 Y HN -0.140 nan 8.280 nan 0.000 0.531 131 N N 1.363 120.142 118.700 0.132 0.000 2.740 131 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 131 N C -1.197 174.361 175.510 0.080 0.000 1.062 131 N CA 0.946 54.046 53.050 0.084 0.000 0.704 131 N CB -0.980 37.551 38.487 0.073 0.000 0.968 131 N HN 0.416 nan 8.380 nan 0.000 0.547 132 D N 0.795 121.262 120.400 0.112 0.000 2.382 132 D HA 0.279 4.919 4.640 -0.000 0.000 0.245 132 D C -1.934 174.348 176.300 -0.030 0.000 1.120 132 D CA -0.993 53.067 54.000 0.100 0.000 0.890 132 D CB 0.633 41.582 40.800 0.248 0.000 1.201 132 D HN 0.094 nan 8.370 nan 0.000 0.433 133 P HA 0.120 nan 4.420 nan 0.000 0.271 133 P C -1.836 175.419 177.300 -0.074 0.000 1.218 133 P CA -1.012 61.972 63.100 -0.193 0.000 0.780 133 P CB 0.392 31.870 31.700 -0.369 0.000 0.901 134 P HA -0.101 nan 4.420 nan 0.000 0.234 134 P C 0.062 177.376 177.300 0.023 0.000 1.162 134 P CA 1.231 64.327 63.100 -0.006 0.000 0.759 134 P CB -0.097 31.596 31.700 -0.010 0.000 0.813 135 T N -4.282 110.313 114.554 0.069 0.000 2.907 135 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 135 T C -0.282 174.590 174.700 0.288 0.000 1.066 135 T CA -0.897 61.276 62.100 0.122 0.000 1.012 135 T CB 1.114 70.042 68.868 0.100 0.000 1.184 135 T HN -0.310 nan 8.240 nan 0.000 0.522 136 D N 1.545 122.108 120.400 0.271 0.000 2.346 136 D HA 0.316 4.956 4.640 -0.000 0.000 0.236 136 D C 0.499 177.154 176.300 0.591 0.000 1.259 136 D CA 0.842 55.071 54.000 0.382 0.000 0.898 136 D CB 0.131 41.093 40.800 0.269 0.000 1.178 136 D HN 0.875 nan 8.370 nan 0.000 0.457 137 H N -3.621 115.739 119.070 0.482 0.000 2.904 137 H HA 0.473 5.029 4.556 -0.000 0.000 0.290 137 H C -1.739 173.675 175.328 0.144 0.000 1.437 137 H CA -0.907 55.361 56.048 0.365 0.000 1.147 137 H CB -0.097 29.781 29.762 0.194 0.000 1.824 137 H HN 0.140 nan 8.280 nan 0.000 0.505 138 V N 0.198 120.196 119.914 0.140 0.000 2.604 138 V HA 0.722 4.842 4.120 -0.000 0.000 0.305 138 V C 0.367 176.450 176.094 -0.018 0.000 1.043 138 V CA 0.130 62.300 62.300 -0.217 0.000 0.888 138 V CB 1.467 33.090 31.823 -0.334 0.000 0.995 138 V HN 1.104 nan 8.190 nan 0.000 0.429 139 G N 3.707 112.462 108.800 -0.074 0.000 2.690 139 G HA2 0.710 4.670 3.960 -0.000 0.000 0.291 139 G HA3 0.710 4.670 3.960 -0.000 0.000 0.291 139 G C -1.596 173.309 174.900 0.008 0.000 1.403 139 G CA -0.595 44.527 45.100 0.037 0.000 0.864 139 G HN 0.410 nan 8.290 nan 0.000 0.480 140 I N 1.954 122.554 120.570 0.051 0.000 2.354 140 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 140 I C -0.999 175.168 176.117 0.083 0.000 1.007 140 I CA -0.784 60.561 61.300 0.075 0.000 1.167 140 I CB 1.320 39.369 38.000 0.081 0.000 1.320 140 I HN 0.302 nan 8.210 nan 0.000 0.458 141 D N 6.274 126.742 120.400 0.114 0.000 2.193 141 D HA 0.395 5.035 4.640 -0.000 0.000 0.244 141 D C -0.247 176.065 176.300 0.019 0.000 1.064 141 D CA -0.237 53.833 54.000 0.116 0.000 0.845 141 D CB 3.031 44.007 40.800 0.293 0.000 1.148 141 D HN 0.084 nan 8.370 nan 0.000 0.464 142 V N 3.003 122.859 119.914 -0.096 0.000 2.380 142 V HA 0.194 4.314 4.120 -0.000 0.000 0.272 142 V C 0.347 176.242 176.094 -0.332 0.000 1.011 142 V CA -0.760 61.431 62.300 -0.182 0.000 0.826 142 V CB 0.109 31.887 31.823 -0.074 0.000 1.040 142 V HN 0.701 nan 8.190 nan 0.000 0.441 143 N N 1.739 120.004 118.700 -0.724 0.000 2.741 143 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 143 N C 0.024 175.220 175.510 -0.523 0.000 1.112 143 N CA 1.041 53.625 53.050 -0.777 0.000 0.750 143 N CB -0.389 37.896 38.487 -0.337 0.000 1.119 143 N HN 0.663 nan 8.380 nan 0.000 0.561 144 S N -1.147 114.309 115.700 -0.406 0.000 2.556 144 S HA 0.328 4.798 4.470 -0.000 0.000 0.280 144 S C 0.413 175.102 174.600 0.149 0.000 1.141 144 S CA -0.362 57.831 58.200 -0.012 0.000 0.883 144 S CB 1.353 64.533 63.200 -0.033 0.000 1.103 144 S HN 0.395 nan 8.310 nan 0.000 0.453 145 V N 0.350 120.322 119.914 0.097 0.000 3.573 145 V HA 0.324 4.444 4.120 -0.000 0.000 0.270 145 V C 0.562 176.682 176.094 0.042 0.000 1.221 145 V CA 0.938 63.248 62.300 0.018 0.000 1.163 145 V CB -0.539 31.156 31.823 -0.213 0.000 0.847 145 V HN 0.741 nan 8.190 nan 0.000 0.468 146 D N 1.954 122.392 120.400 0.064 0.000 2.517 146 D HA 0.186 4.826 4.640 -0.000 0.000 0.220 146 D C 0.360 176.712 176.300 0.087 0.000 1.158 146 D CA 0.132 54.204 54.000 0.119 0.000 0.992 146 D CB 0.019 40.895 40.800 0.126 0.000 1.058 146 D HN 0.431 nan 8.370 nan 0.000 0.516 147 S N 1.454 117.215 115.700 0.102 0.000 2.643 147 S HA -0.071 4.399 4.470 -0.000 0.000 0.310 147 S C 1.756 176.391 174.600 0.057 0.000 1.253 147 S CA -0.539 57.712 58.200 0.085 0.000 1.047 147 S CB 1.316 64.581 63.200 0.108 0.000 0.767 147 S HN 0.364 nan 8.310 nan 0.000 0.498 148 V N 2.729 122.670 119.914 0.045 0.000 2.809 148 V HA 0.041 4.161 4.120 -0.000 0.000 0.256 148 V C 0.934 177.048 176.094 0.034 0.000 1.080 148 V CA 1.502 63.821 62.300 0.032 0.000 1.102 148 V CB -0.587 31.252 31.823 0.027 0.000 0.705 148 V HN 0.827 nan 8.190 nan 0.000 0.475 149 K N 0.040 120.465 120.400 0.042 0.000 2.580 149 K HA 0.360 4.680 4.320 -0.000 0.000 0.258 149 K C -0.793 175.835 176.600 0.046 0.000 0.936 149 K CA -0.168 56.142 56.287 0.037 0.000 0.852 149 K CB 1.842 34.364 32.500 0.036 0.000 1.329 149 K HN 0.189 nan 8.250 nan 0.000 0.430 150 T N -0.921 113.656 114.554 0.037 0.000 2.926 150 T HA 0.742 5.092 4.350 -0.000 0.000 0.289 150 T C -1.103 173.628 174.700 0.052 0.000 1.054 150 T CA -0.812 61.320 62.100 0.053 0.000 1.015 150 T CB 1.867 70.733 68.868 -0.004 0.000 1.167 150 T HN 0.301 nan 8.240 nan 0.000 0.526 151 V N 1.630 121.598 119.914 0.090 0.000 2.851 151 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 151 V C -2.826 173.374 176.094 0.176 0.000 1.129 151 V CA -2.282 60.081 62.300 0.104 0.000 0.932 151 V CB 2.380 34.262 31.823 0.098 0.000 1.024 151 V HN 0.878 nan 8.190 nan 0.000 0.426 152 P HA 0.269 nan 4.420 nan 0.000 0.269 152 P C -1.642 175.873 177.300 0.357 0.000 1.215 152 P CA 0.384 63.619 63.100 0.225 0.000 0.780 152 P CB 0.354 32.139 31.700 0.141 0.000 0.898 153 W N 2.315 123.703 121.300 0.148 0.000 3.146 153 W HA 0.470 5.130 4.660 -0.000 0.000 0.319 153 W C -2.018 174.587 176.519 0.145 0.000 1.258 153 W CA -0.474 56.963 57.345 0.153 0.000 1.189 153 W CB 1.350 30.931 29.460 0.202 0.000 1.412 153 W HN 0.192 nan 8.180 nan 0.000 0.567 154 N N 2.376 120.676 118.700 -0.666 0.000 2.399 154 N HA 0.439 5.179 4.740 -0.000 0.000 0.284 154 N C -1.702 173.120 175.510 -1.147 0.000 1.025 154 N CA -0.313 52.349 53.050 -0.646 0.000 0.885 154 N CB 2.206 40.500 38.487 -0.322 0.000 1.339 154 N HN 0.337 nan 8.380 nan 0.000 0.487 155 S N 2.561 117.759 115.700 -0.836 0.000 2.452 155 S HA 0.456 4.926 4.470 -0.000 0.000 0.284 155 S C -0.749 173.685 174.600 -0.278 0.000 1.171 155 S CA -0.524 57.297 58.200 -0.632 0.000 1.064 155 S CB 0.108 63.184 63.200 -0.207 0.000 0.967 155 S HN 0.348 nan 8.310 nan 0.000 0.484 156 V N 4.976 124.763 119.914 -0.211 0.000 2.384 156 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 156 V C 0.522 176.588 176.094 -0.047 0.000 1.020 156 V CA -0.811 61.422 62.300 -0.113 0.000 0.850 156 V CB 1.500 33.255 31.823 -0.114 0.000 0.987 156 V HN 0.897 nan 8.190 nan 0.000 0.436 157 S N 4.046 119.730 115.700 -0.026 0.000 2.537 157 S HA 0.412 4.882 4.470 -0.000 0.000 0.286 157 S C 1.397 175.994 174.600 -0.006 0.000 1.299 157 S CA 0.826 59.024 58.200 -0.005 0.000 1.067 157 S CB 0.152 63.351 63.200 -0.002 0.000 0.864 157 S HN 1.955 nan 8.310 nan 0.000 0.494 158 G N 2.919 111.722 108.800 0.005 0.000 2.205 158 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.261 158 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.261 158 G C 0.266 175.162 174.900 -0.006 0.000 0.980 158 G CA 0.179 45.280 45.100 0.002 0.000 0.632 158 G HN 1.500 nan 8.290 nan 0.000 0.533 159 A N 0.246 123.056 122.820 -0.017 0.000 2.366 159 A HA 0.675 4.995 4.320 -0.000 0.000 0.272 159 A C 0.567 178.113 177.584 -0.063 0.000 1.135 159 A CA 0.126 52.139 52.037 -0.039 0.000 0.804 159 A CB 1.025 19.992 19.000 -0.054 0.000 1.064 159 A HN 1.110 nan 8.150 nan 0.000 0.499 160 V N 4.070 123.941 119.914 -0.071 0.000 2.455 160 V HA 0.217 4.337 4.120 -0.000 0.000 0.273 160 V C 0.240 176.221 176.094 -0.189 0.000 1.045 160 V CA -0.130 62.105 62.300 -0.109 0.000 0.976 160 V CB 0.886 32.672 31.823 -0.062 0.000 0.993 160 V HN 0.586 nan 8.190 nan 0.000 0.475 161 V N 5.836 125.520 119.914 -0.383 0.000 2.483 161 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 161 V C 0.044 175.873 176.094 -0.442 0.000 1.035 161 V CA -0.954 61.049 62.300 -0.494 0.000 0.896 161 V CB 1.708 32.907 31.823 -1.041 0.000 0.986 161 V HN 0.823 nan 8.190 nan 0.000 0.447 162 K N 2.946 123.183 120.400 -0.273 0.000 2.221 162 K HA 0.813 5.133 4.320 -0.000 0.000 0.258 162 K C -1.408 175.037 176.600 -0.259 0.000 0.944 162 K CA -0.615 55.536 56.287 -0.226 0.000 0.823 162 K CB 2.315 34.741 32.500 -0.123 0.000 1.113 162 K HN 0.457 nan 8.250 nan 0.000 0.431 163 V N 1.476 121.144 119.914 -0.411 0.000 2.789 163 V HA 0.460 4.580 4.120 -0.000 0.000 0.311 163 V C -0.623 175.209 176.094 -0.436 0.000 1.073 163 V CA -0.809 61.205 62.300 -0.476 0.000 0.921 163 V CB 2.256 33.571 31.823 -0.846 0.000 1.009 163 V HN 0.784 nan 8.190 nan 0.000 0.426 164 T N 3.002 117.426 114.554 -0.216 0.000 2.879 164 T HA 0.655 5.005 4.350 -0.000 0.000 0.290 164 T C -0.799 173.884 174.700 -0.029 0.000 0.993 164 T CA -0.389 61.651 62.100 -0.100 0.000 0.975 164 T CB 1.694 70.531 68.868 -0.051 0.000 0.981 164 T HN 0.404 nan 8.240 nan 0.000 0.439 165 V N 4.729 124.668 119.914 0.041 0.000 2.604 165 V HA 0.634 4.754 4.120 -0.000 0.000 0.305 165 V C -0.530 175.628 176.094 0.106 0.000 1.043 165 V CA -0.801 61.577 62.300 0.129 0.000 0.888 165 V CB 1.868 33.853 31.823 0.271 0.000 0.995 165 V HN 0.798 nan 8.190 nan 0.000 0.429 166 I N 4.095 124.688 120.570 0.039 0.000 2.533 166 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 166 I C -1.651 174.378 176.117 -0.145 0.000 1.056 166 I CA -0.753 60.502 61.300 -0.074 0.000 1.057 166 I CB 2.289 40.245 38.000 -0.074 0.000 1.240 166 I HN 0.684 nan 8.210 nan 0.000 0.423 167 Y N 5.259 125.233 120.300 -0.543 0.000 2.332 167 Y HA 0.377 4.927 4.550 -0.000 0.000 0.326 167 Y C -0.856 174.814 175.900 -0.384 0.000 0.978 167 Y CA -0.867 56.885 58.100 -0.581 0.000 1.205 167 Y CB 1.263 39.032 38.460 -1.151 0.000 1.131 167 Y HN 0.555 nan 8.280 nan 0.000 0.462 168 D N 3.151 123.135 120.400 -0.695 0.000 2.313 168 D HA 0.172 4.812 4.640 -0.000 0.000 0.239 168 D C 0.853 176.759 176.300 -0.656 0.000 1.142 168 D CA 0.234 53.935 54.000 -0.499 0.000 0.847 168 D CB 1.464 42.076 40.800 -0.314 0.000 1.082 168 D HN 0.576 nan 8.370 nan 0.000 0.480 169 S N 2.276 117.777 115.700 -0.332 0.000 2.359 169 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 169 S C 1.963 176.484 174.600 -0.131 0.000 1.035 169 S CA 1.263 59.376 58.200 -0.144 0.000 1.018 169 S CB -0.784 62.439 63.200 0.038 0.000 0.876 169 S HN 0.535 nan 8.310 nan 0.000 0.448 170 S N 2.226 117.855 115.700 -0.118 0.000 2.399 170 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 170 S C 2.014 176.553 174.600 -0.102 0.000 1.022 170 S CA 1.535 59.684 58.200 -0.085 0.000 0.983 170 S CB -1.389 61.770 63.200 -0.067 0.000 0.803 170 S HN 0.869 nan 8.310 nan 0.000 0.480 171 T N -1.901 112.561 114.554 -0.154 0.000 3.014 171 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 171 T C 0.432 175.040 174.700 -0.154 0.000 1.060 171 T CA -0.001 62.018 62.100 -0.134 0.000 1.040 171 T CB -0.503 68.287 68.868 -0.131 0.000 0.971 171 T HN 0.395 nan 8.240 nan 0.000 0.497 172 K N 1.345 121.585 120.400 -0.267 0.000 3.117 172 K HA -0.113 4.206 4.320 -0.000 0.000 0.269 172 K C -0.828 175.645 176.600 -0.212 0.000 1.098 172 K CA 0.623 56.759 56.287 -0.253 0.000 0.785 172 K CB -2.366 30.129 32.500 -0.010 0.000 1.242 172 K HN 0.464 nan 8.250 nan 0.000 0.491 173 T N 1.145 115.483 114.554 -0.360 0.000 2.771 173 T HA 0.444 4.794 4.350 -0.000 0.000 0.281 173 T C -0.502 174.114 174.700 -0.141 0.000 0.982 173 T CA -0.737 61.264 62.100 -0.166 0.000 0.978 173 T CB 1.311 70.102 68.868 -0.129 0.000 0.930 173 T HN 0.180 nan 8.240 nan 0.000 0.447 174 L N 3.811 125.090 121.223 0.093 0.000 2.265 174 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 174 L C -0.291 176.641 176.870 0.103 0.000 1.033 174 L CA 0.105 55.065 54.840 0.199 0.000 0.814 174 L CB 0.831 43.089 42.059 0.332 0.000 1.203 174 L HN 0.533 nan 8.230 nan 0.000 0.423 175 S N 3.756 119.492 115.700 0.060 0.000 2.475 175 S HA 0.785 5.255 4.470 -0.000 0.000 0.298 175 S C -0.752 173.890 174.600 0.070 0.000 1.119 175 S CA -0.595 57.632 58.200 0.044 0.000 1.085 175 S CB 1.792 64.993 63.200 0.002 0.000 1.028 175 S HN 0.399 nan 8.310 nan 0.000 0.489 176 V N 2.046 122.001 119.914 0.069 0.000 2.588 176 V HA 0.815 4.935 4.120 -0.000 0.000 0.304 176 V C -0.326 175.799 176.094 0.051 0.000 1.042 176 V CA -0.728 61.617 62.300 0.075 0.000 0.877 176 V CB 1.598 33.477 31.823 0.094 0.000 0.996 176 V HN 0.973 nan 8.190 nan 0.000 0.425 177 A N 4.441 127.282 122.820 0.036 0.000 2.311 177 A HA 0.822 5.142 4.320 -0.000 0.000 0.306 177 A C -0.933 176.667 177.584 0.026 0.000 1.189 177 A CA -0.501 51.554 52.037 0.031 0.000 0.791 177 A CB 1.440 20.447 19.000 0.012 0.000 1.172 177 A HN 0.675 nan 8.150 nan 0.000 0.481 178 V N 2.842 122.798 119.914 0.069 0.000 2.347 178 V HA 0.371 4.491 4.120 -0.000 0.000 0.280 178 V C 0.172 176.324 176.094 0.096 0.000 1.021 178 V CA -0.268 62.087 62.300 0.091 0.000 0.847 178 V CB 1.380 33.317 31.823 0.190 0.000 0.990 178 V HN 0.852 nan 8.190 nan 0.000 0.444 179 T N 5.295 119.868 114.554 0.031 0.000 2.762 179 T HA 0.290 4.640 4.350 -0.000 0.000 0.303 179 T C 0.319 175.036 174.700 0.029 0.000 0.977 179 T CA -0.227 61.889 62.100 0.026 0.000 0.961 179 T CB -0.011 68.849 68.868 -0.014 0.000 0.944 179 T HN 0.691 nan 8.240 nan 0.000 0.481 180 N N 1.940 120.686 118.700 0.077 0.000 2.317 180 N HA 0.084 4.824 4.740 -0.000 0.000 0.245 180 N C 1.269 176.776 175.510 -0.005 0.000 1.294 180 N CA -0.490 52.596 53.050 0.059 0.000 0.924 180 N CB 0.443 38.970 38.487 0.066 0.000 1.186 180 N HN 0.474 nan 8.380 nan 0.000 0.495 181 D N 0.475 120.857 120.400 -0.030 0.000 2.137 181 D HA -0.261 4.379 4.640 -0.000 0.000 0.189 181 D C 0.963 177.248 176.300 -0.026 0.000 0.998 181 D CA 1.688 55.664 54.000 -0.039 0.000 0.839 181 D CB -0.376 40.395 40.800 -0.049 0.000 0.962 181 D HN 0.759 nan 8.370 nan 0.000 0.446 182 N N -1.602 117.084 118.700 -0.023 0.000 2.609 182 N HA -0.011 4.729 4.740 -0.000 0.000 0.190 182 N C 1.353 176.859 175.510 -0.007 0.000 1.157 182 N CA 0.799 53.840 53.050 -0.016 0.000 0.918 182 N CB 0.287 38.763 38.487 -0.017 0.000 0.978 182 N HN 0.357 nan 8.380 nan 0.000 0.448 183 G N 0.467 109.265 108.800 -0.003 0.000 2.308 183 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 183 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 183 G C -0.375 174.533 174.900 0.014 0.000 1.032 183 G CA 0.119 45.221 45.100 0.003 0.000 0.623 183 G HN 0.454 nan 8.290 nan 0.000 0.506 184 D N 1.431 121.843 120.400 0.020 0.000 2.449 184 D HA 0.455 5.095 4.640 -0.000 0.000 0.236 184 D C 1.091 177.426 176.300 0.058 0.000 1.149 184 D CA 0.818 54.839 54.000 0.035 0.000 0.878 184 D CB 0.857 41.678 40.800 0.036 0.000 1.198 184 D HN 0.949 nan 8.370 nan 0.000 0.446 185 I N -2.108 118.501 120.570 0.065 0.000 2.648 185 I HA 0.620 4.789 4.170 -0.000 0.000 0.304 185 I C -0.614 175.572 176.117 0.115 0.000 1.009 185 I CA -0.506 60.844 61.300 0.084 0.000 1.114 185 I CB 2.264 40.297 38.000 0.055 0.000 1.293 185 I HN 0.036 nan 8.210 nan 0.000 0.449 186 T N 2.981 117.624 114.554 0.149 0.000 2.893 186 T HA 0.694 5.043 4.350 -0.000 0.000 0.291 186 T C -0.377 174.393 174.700 0.116 0.000 1.028 186 T CA -0.546 61.655 62.100 0.169 0.000 0.995 186 T CB 1.867 70.914 68.868 0.298 0.000 1.051 186 T HN 0.936 nan 8.240 nan 0.000 0.470 187 T N -0.250 114.359 114.554 0.092 0.000 2.864 187 T HA 0.857 5.207 4.350 -0.000 0.000 0.299 187 T C -1.050 173.684 174.700 0.057 0.000 1.166 187 T CA -0.836 61.303 62.100 0.064 0.000 1.007 187 T CB 1.729 70.626 68.868 0.049 0.000 1.219 187 T HN 0.762 nan 8.240 nan 0.000 0.506 188 I N -0.015 120.583 120.570 0.047 0.000 2.882 188 I HA 0.688 4.858 4.170 -0.000 0.000 0.298 188 I C -1.925 174.220 176.117 0.046 0.000 1.462 188 I CA -0.794 60.532 61.300 0.043 0.000 1.000 188 I CB 1.715 39.736 38.000 0.035 0.000 1.340 188 I HN 1.314 nan 8.210 nan 0.000 0.462 189 A N 4.435 127.281 122.820 0.044 0.000 2.609 189 A HA 0.881 5.201 4.320 -0.000 0.000 0.291 189 A C -1.606 176.006 177.584 0.047 0.000 1.096 189 A CA -0.412 51.653 52.037 0.046 0.000 0.684 189 A CB 2.142 21.157 19.000 0.026 0.000 1.282 189 A HN 0.684 nan 8.150 nan 0.000 0.412 190 Q N -0.207 119.627 119.800 0.056 0.000 2.545 190 Q HA 0.505 4.845 4.340 -0.000 0.000 0.273 190 Q C -2.334 173.704 176.000 0.063 0.000 0.975 190 Q CA -0.412 55.425 55.803 0.055 0.000 0.876 190 Q CB 1.812 30.590 28.738 0.068 0.000 1.472 190 Q HN 0.936 nan 8.270 nan 0.000 0.389 191 V N 3.409 123.350 119.914 0.046 0.000 2.385 191 V HA 0.614 4.734 4.120 -0.000 0.000 0.269 191 V C -0.650 175.488 176.094 0.074 0.000 1.043 191 V CA -0.358 61.970 62.300 0.046 0.000 0.906 191 V CB 1.216 33.047 31.823 0.014 0.000 0.995 191 V HN 0.614 nan 8.190 nan 0.000 0.467 192 V N 4.136 124.132 119.914 0.136 0.000 2.525 192 V HA 0.327 4.447 4.120 -0.000 0.000 0.299 192 V C -0.350 175.851 176.094 0.177 0.000 1.034 192 V CA -0.728 61.656 62.300 0.139 0.000 0.863 192 V CB 2.087 34.005 31.823 0.158 0.000 0.999 192 V HN 0.831 nan 8.190 nan 0.000 0.423 193 D N 4.454 124.907 120.400 0.088 0.000 2.435 193 D HA 0.214 4.854 4.640 -0.000 0.000 0.230 193 D C 1.198 177.512 176.300 0.024 0.000 1.215 193 D CA 0.096 54.132 54.000 0.060 0.000 0.947 193 D CB 0.796 41.588 40.800 -0.012 0.000 1.048 193 D HN 0.467 nan 8.370 nan 0.000 0.512 194 L N 3.114 124.377 121.223 0.066 0.000 2.042 194 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 194 L C 2.383 179.200 176.870 -0.087 0.000 1.076 194 L CA 1.080 55.918 54.840 -0.003 0.000 0.749 194 L CB -0.362 41.673 42.059 -0.040 0.000 0.893 194 L HN 0.397 nan 8.230 nan 0.000 0.432 195 K N 0.779 120.984 120.400 -0.325 0.000 2.442 195 K HA -0.116 4.204 4.320 -0.000 0.000 0.198 195 K C 1.392 177.618 176.600 -0.625 0.000 1.044 195 K CA 1.171 56.855 56.287 -1.006 0.000 0.948 195 K CB 0.104 31.933 32.500 -1.118 0.000 0.762 195 K HN 0.292 nan 8.250 nan 0.000 0.472 196 A N 0.137 122.800 122.820 -0.262 0.000 2.470 196 A HA 0.203 4.523 4.320 -0.000 0.000 0.251 196 A C 0.851 178.418 177.584 -0.029 0.000 1.245 196 A CA -0.376 51.578 52.037 -0.137 0.000 0.932 196 A CB 0.405 19.336 19.000 -0.116 0.000 1.037 196 A HN 0.081 nan 8.150 nan 0.000 0.522 197 K N -0.840 119.571 120.400 0.018 0.000 2.521 197 K HA 0.471 4.791 4.320 -0.000 0.000 0.213 197 K C -0.352 176.365 176.600 0.194 0.000 1.223 197 K CA 0.371 56.705 56.287 0.077 0.000 1.013 197 K CB 0.766 33.283 32.500 0.029 0.000 1.017 197 K HN 0.403 nan 8.250 nan 0.000 0.591 198 L N 1.436 122.774 121.223 0.191 0.000 2.403 198 L HA 0.458 4.798 4.340 -0.000 0.000 0.253 198 L C -2.556 174.556 176.870 0.404 0.000 1.045 198 L CA -2.031 52.926 54.840 0.196 0.000 0.845 198 L CB 2.843 44.945 42.059 0.072 0.000 1.447 198 L HN -0.181 nan 8.230 nan 0.000 0.411 199 P HA 0.187 nan 4.420 nan 0.000 0.279 199 P C -0.251 176.970 177.300 -0.132 0.000 1.276 199 P CA -0.338 62.859 63.100 0.162 0.000 0.801 199 P CB 0.950 32.652 31.700 0.003 0.000 1.127 200 E N -0.093 119.640 120.200 -0.777 0.000 2.118 200 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 200 E C 0.247 176.550 176.600 -0.494 0.000 0.992 200 E CA 1.255 56.923 56.400 -1.220 0.000 0.804 200 E CB -0.105 28.951 29.700 -1.072 0.000 0.741 200 E HN 0.364 nan 8.360 nan 0.000 0.458 201 R N 0.479 120.803 120.500 -0.293 0.000 2.343 201 R HA 0.338 4.678 4.340 -0.000 0.000 0.320 201 R C -0.566 175.652 176.300 -0.137 0.000 0.956 201 R CA -0.456 55.546 56.100 -0.163 0.000 0.836 201 R CB 1.918 32.137 30.300 -0.135 0.000 1.151 201 R HN -0.071 nan 8.270 nan 0.000 0.450 202 V N -1.480 118.360 119.914 -0.123 0.000 3.167 202 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 202 V C -0.818 175.149 176.094 -0.211 0.000 1.207 202 V CA -1.119 61.060 62.300 -0.202 0.000 1.059 202 V CB 2.488 34.126 31.823 -0.308 0.000 1.079 202 V HN 0.577 nan 8.190 nan 0.000 0.446 203 K N 0.611 120.816 120.400 -0.325 0.000 2.328 203 K HA 0.682 5.002 4.320 -0.000 0.000 0.246 203 K C -1.947 174.321 176.600 -0.553 0.000 0.955 203 K CA -0.382 55.739 56.287 -0.276 0.000 0.817 203 K CB 2.432 34.807 32.500 -0.208 0.000 1.208 203 K HN 0.624 nan 8.250 nan 0.000 0.432 204 F N 0.119 119.884 119.950 -0.310 0.000 2.469 204 F HA 0.609 5.136 4.527 -0.000 0.000 0.332 204 F C 0.766 176.277 175.800 -0.481 0.000 1.103 204 F CA -0.062 57.680 58.000 -0.430 0.000 0.979 204 F CB 2.278 41.167 39.000 -0.185 0.000 1.137 204 F HN 0.670 nan 8.300 nan 0.000 0.463 205 G N 1.679 109.914 108.800 -0.943 0.000 2.489 205 G HA2 0.587 4.547 3.960 -0.000 0.000 0.305 205 G HA3 0.587 4.547 3.960 -0.000 0.000 0.305 205 G C -2.159 172.002 174.900 -1.232 0.000 1.311 205 G CA -0.752 43.740 45.100 -1.014 0.000 0.813 205 G HN 0.325 nan 8.290 nan 0.000 0.480 206 F N -0.169 119.636 119.950 -0.241 0.000 2.577 206 F HA 0.832 5.359 4.527 -0.000 0.000 0.318 206 F C 0.481 176.364 175.800 0.139 0.000 1.065 206 F CA -0.837 57.143 58.000 -0.033 0.000 0.929 206 F CB 2.767 41.624 39.000 -0.239 0.000 1.237 206 F HN 0.552 nan 8.300 nan 0.000 0.468 207 S N 1.016 116.843 115.700 0.211 0.000 2.541 207 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 207 S C -1.570 172.938 174.600 -0.153 0.000 1.133 207 S CA -0.369 57.806 58.200 -0.041 0.000 0.876 207 S CB 1.512 64.531 63.200 -0.302 0.000 1.105 207 S HN 1.041 nan 8.310 nan 0.000 0.470 208 A N 2.128 124.801 122.820 -0.245 0.000 2.475 208 A HA 0.918 5.238 4.320 -0.000 0.000 0.301 208 A C -0.389 176.964 177.584 -0.386 0.000 1.059 208 A CA -0.428 51.348 52.037 -0.435 0.000 0.710 208 A CB 1.663 20.202 19.000 -0.770 0.000 1.288 208 A HN 1.562 nan 8.150 nan 0.000 0.408 209 S N 0.149 115.638 115.700 -0.351 0.000 2.667 209 S HA 0.957 5.427 4.470 -0.000 0.000 0.292 209 S C 0.006 174.544 174.600 -0.104 0.000 1.126 209 S CA -0.154 57.925 58.200 -0.202 0.000 0.881 209 S CB 1.615 64.720 63.200 -0.158 0.000 1.132 209 S HN 2.056 nan 8.310 nan 0.000 0.492 210 G N -0.168 108.591 108.800 -0.068 0.000 3.022 210 G HA2 0.794 4.754 3.960 -0.000 0.000 0.284 210 G HA3 0.794 4.754 3.960 -0.000 0.000 0.284 210 G C -0.559 174.303 174.900 -0.063 0.000 1.375 210 G CA -0.204 44.874 45.100 -0.035 0.000 0.902 210 G HN 1.624 nan 8.290 nan 0.000 0.538 211 S N -1.804 113.857 115.700 -0.064 0.000 3.341 211 S HA 0.482 4.952 4.470 -0.000 0.000 0.326 211 S C 0.947 175.530 174.600 -0.028 0.000 1.178 211 S CA -0.053 58.109 58.200 -0.064 0.000 1.002 211 S CB 0.699 63.827 63.200 -0.120 0.000 1.385 211 S HN 0.652 nan 8.310 nan 0.000 0.710 212 L N 0.769 121.988 121.223 -0.005 0.000 2.062 212 L HA 0.388 4.728 4.340 -0.000 0.000 0.202 212 L C 2.285 179.237 176.870 0.138 0.000 1.079 212 L CA 1.810 56.679 54.840 0.047 0.000 0.755 212 L CB -0.763 41.317 42.059 0.035 0.000 0.913 212 L HN 0.913 nan 8.230 nan 0.000 0.445 213 G N -1.359 107.511 108.800 0.116 0.000 2.939 213 G HA2 0.151 4.111 3.960 -0.000 0.000 0.210 213 G HA3 0.151 4.111 3.960 -0.000 0.000 0.210 213 G C 0.586 175.637 174.900 0.250 0.000 1.160 213 G CA 0.387 45.602 45.100 0.192 0.000 0.770 213 G HN 0.435 nan 8.290 nan 0.000 0.543 214 G N 0.368 109.238 108.800 0.116 0.000 2.468 214 G HA2 0.645 4.605 3.960 -0.000 0.000 0.315 214 G HA3 0.645 4.605 3.960 -0.000 0.000 0.315 214 G C -0.535 174.378 174.900 0.020 0.000 1.203 214 G CA -0.672 44.470 45.100 0.070 0.000 0.962 214 G HN 0.248 nan 8.290 nan 0.000 0.476 215 R N 1.229 121.736 120.500 0.010 0.000 2.680 215 R HA 0.627 4.967 4.340 -0.000 0.000 0.269 215 R C -0.898 175.355 176.300 -0.078 0.000 1.026 215 R CA -0.910 55.122 56.100 -0.113 0.000 0.889 215 R CB 2.545 32.580 30.300 -0.441 0.000 1.241 215 R HN 0.761 nan 8.270 nan 0.000 0.463 216 Q N 1.225 120.948 119.800 -0.128 0.000 2.756 216 Q HA 0.340 4.679 4.340 -0.000 0.000 0.295 216 Q C -1.433 174.387 176.000 -0.299 0.000 0.903 216 Q CA -0.909 54.781 55.803 -0.188 0.000 0.768 216 Q CB 1.117 29.730 28.738 -0.208 0.000 1.472 216 Q HN 0.520 nan 8.270 nan 0.000 0.416 217 I N 2.343 122.778 120.570 -0.225 0.000 2.379 217 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 217 I C -0.753 175.251 176.117 -0.188 0.000 1.063 217 I CA -0.354 60.860 61.300 -0.143 0.000 1.351 217 I CB 0.184 38.150 38.000 -0.057 0.000 1.410 217 I HN 0.466 nan 8.210 nan 0.000 0.505 218 H N 6.817 125.888 119.070 0.002 0.000 2.623 218 H HA 0.533 5.089 4.556 -0.000 0.000 0.299 218 H C -0.714 174.611 175.328 -0.005 0.000 1.052 218 H CA -0.439 55.610 56.048 0.003 0.000 1.231 218 H CB 0.720 30.462 29.762 -0.034 0.000 1.389 218 H HN 0.408 nan 8.280 nan 0.000 0.469 219 L N 4.106 125.405 121.223 0.127 0.000 2.322 219 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 219 L C -0.440 176.474 176.870 0.073 0.000 1.014 219 L CA -0.776 54.116 54.840 0.087 0.000 0.815 219 L CB 1.651 43.763 42.059 0.090 0.000 1.247 219 L HN 0.524 nan 8.230 nan 0.000 0.421 220 I N 3.212 123.786 120.570 0.007 0.000 2.330 220 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 220 I C 0.818 177.048 176.117 0.190 0.000 1.001 220 I CA -0.136 61.130 61.300 -0.056 0.000 1.193 220 I CB 1.670 39.465 38.000 -0.342 0.000 1.345 220 I HN 0.742 nan 8.210 nan 0.000 0.461 221 R N 3.255 123.900 120.500 0.242 0.000 2.175 221 R HA 0.139 4.478 4.340 -0.000 0.000 0.202 221 R C 0.229 176.741 176.300 0.352 0.000 1.018 221 R CA 0.322 56.595 56.100 0.288 0.000 1.029 221 R CB 0.294 30.696 30.300 0.170 0.000 0.959 221 R HN 0.749 nan 8.270 nan 0.000 0.480 222 S N -1.521 114.430 115.700 0.419 0.000 2.587 222 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 222 S C -2.156 172.856 174.600 0.686 0.000 1.154 222 S CA -1.062 57.379 58.200 0.402 0.000 0.824 222 S CB 1.950 65.290 63.200 0.234 0.000 1.118 222 S HN 0.246 nan 8.310 nan 0.000 0.462 223 W N 1.976 123.552 121.300 0.461 0.000 3.827 223 W HA 0.649 5.308 4.660 -0.000 0.000 0.307 223 W C -1.422 175.341 176.519 0.405 0.000 1.204 223 W CA -0.417 57.279 57.345 0.586 0.000 1.250 223 W CB 1.423 31.430 29.460 0.911 0.000 1.281 223 W HN 1.258 nan 8.180 nan 0.000 0.494 224 S N 4.475 120.435 115.700 0.432 0.000 2.568 224 S HA 0.924 5.394 4.470 -0.000 0.000 0.293 224 S C -1.357 173.125 174.600 -0.197 0.000 1.089 224 S CA -0.692 57.476 58.200 -0.054 0.000 0.945 224 S CB 2.888 66.083 63.200 -0.008 0.000 1.077 224 S HN 0.717 nan 8.310 nan 0.000 0.485 225 F N 0.177 119.604 119.950 -0.871 0.000 2.672 225 F HA 0.612 5.139 4.527 -0.000 0.000 0.311 225 F C -1.653 173.697 175.800 -0.749 0.000 1.113 225 F CA -0.070 57.413 58.000 -0.862 0.000 0.996 225 F CB 1.754 39.888 39.000 -1.443 0.000 1.286 225 F HN 0.749 nan 8.300 nan 0.000 0.441 226 T N 3.347 117.314 114.554 -0.977 0.000 3.032 226 T HA 0.542 4.892 4.350 -0.000 0.000 0.312 226 T C -1.410 172.836 174.700 -0.757 0.000 1.078 226 T CA -0.756 60.969 62.100 -0.626 0.000 1.028 226 T CB 1.568 70.236 68.868 -0.333 0.000 1.091 226 T HN 0.732 nan 8.240 nan 0.000 0.457 227 S N 2.149 117.606 115.700 -0.405 0.000 2.548 227 S HA 0.868 5.338 4.470 -0.000 0.000 0.286 227 S C -1.030 173.572 174.600 0.003 0.000 1.098 227 S CA -0.484 57.628 58.200 -0.147 0.000 0.930 227 S CB 2.058 65.297 63.200 0.066 0.000 1.070 227 S HN 0.562 nan 8.310 nan 0.000 0.480 228 T N 3.416 118.005 114.554 0.057 0.000 2.991 228 T HA 0.532 4.882 4.350 -0.000 0.000 0.303 228 T C -1.659 173.101 174.700 0.101 0.000 1.015 228 T CA -0.440 61.695 62.100 0.059 0.000 1.007 228 T CB 1.252 70.131 68.868 0.019 0.000 1.034 228 T HN 0.727 nan 8.240 nan 0.000 0.446 229 L N 4.684 125.969 121.223 0.103 0.000 2.325 229 L HA 0.668 5.007 4.340 -0.000 0.000 0.281 229 L C -0.879 176.042 176.870 0.085 0.000 1.004 229 L CA -0.613 54.297 54.840 0.118 0.000 0.823 229 L CB 0.702 42.842 42.059 0.135 0.000 1.236 229 L HN 0.652 nan 8.230 nan 0.000 0.415 230 I N 3.853 124.470 120.570 0.079 0.000 2.529 230 I HA 0.195 4.365 4.170 -0.000 0.000 0.284 230 I C 0.438 176.593 176.117 0.064 0.000 1.082 230 I CA -0.029 61.307 61.300 0.059 0.000 1.406 230 I CB 1.165 39.194 38.000 0.049 0.000 1.405 230 I HN 0.732 nan 8.210 nan 0.000 0.548 231 T N 0.991 115.575 114.554 0.051 0.000 3.315 231 T HA 0.421 4.771 4.350 -0.000 0.000 0.275 231 T C -0.042 174.683 174.700 0.041 0.000 1.598 231 T CA -0.566 61.563 62.100 0.049 0.000 1.368 231 T CB 0.050 68.943 68.868 0.042 0.000 1.079 231 T HN 0.755 nan 8.240 nan 0.000 0.703 232 T N 0.000 114.580 114.554 0.043 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.121 62.100 0.036 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658