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 2f9s_1_B DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEPCKK EFPYXANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFXKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT XTESXIHDYX NLIKPG 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.600 174.600 -0.000 0.000 1.055 40 S CA 0.000 58.200 58.200 0.001 0.000 1.107 40 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 41 D N 1.662 122.054 120.400 -0.014 0.000 2.458 41 D HA 0.486 5.065 4.640 -0.101 0.000 0.243 41 D C 0.562 176.839 176.300 -0.038 0.000 1.146 41 D CA 0.721 54.712 54.000 -0.016 0.000 0.877 41 D CB 0.834 41.620 40.800 -0.023 0.000 1.176 41 D HN 0.927 nan 8.370 nan 0.000 0.461 42 A N 4.135 126.952 122.820 -0.005 0.000 2.454 42 A HA 0.365 4.625 4.320 -0.101 0.000 0.260 42 A C -2.043 175.509 177.584 -0.053 0.000 1.106 42 A CA -1.108 50.921 52.037 -0.014 0.000 0.780 42 A CB -0.109 18.979 19.000 0.147 0.000 1.044 42 A HN 0.335 nan 8.150 nan 0.000 0.498 43 P HA -0.014 nan 4.420 nan 0.000 0.261 43 P C -0.331 177.049 177.300 0.134 0.000 1.183 43 P CA 0.198 63.221 63.100 -0.130 0.000 0.761 43 P CB 0.291 31.776 31.700 -0.359 0.000 0.785 44 N N 3.745 122.488 118.700 0.072 0.000 2.807 44 N HA 0.113 4.793 4.740 -0.101 0.000 0.259 44 N C -0.741 174.782 175.510 0.021 0.000 1.149 44 N CA -0.349 52.711 53.050 0.016 0.000 1.042 44 N CB -0.845 37.623 38.487 -0.030 0.000 1.367 44 N HN 0.186 nan 8.380 nan 0.000 0.516 45 F N 0.494 120.495 119.950 0.085 0.000 2.375 45 F HA 0.755 5.219 4.527 -0.105 0.000 0.317 45 F C -0.225 175.600 175.800 0.041 0.000 1.124 45 F CA -1.118 56.924 58.000 0.070 0.000 1.050 45 F CB 0.439 39.502 39.000 0.104 0.000 1.314 45 F HN -0.129 nan 8.300 nan 0.000 0.511 46 V N 2.803 122.881 119.914 0.273 0.000 2.531 46 V HA 0.557 4.616 4.120 -0.101 0.000 0.301 46 V C -0.410 175.850 176.094 0.278 0.000 1.034 46 V CA -0.654 61.749 62.300 0.171 0.000 0.865 46 V CB 1.349 33.220 31.823 0.080 0.000 0.995 46 V HN 0.757 nan 8.190 nan 0.000 0.424 47 L N 2.668 124.054 121.223 0.273 0.000 2.415 47 L HA 0.586 4.865 4.340 -0.101 0.000 0.256 47 L C -0.232 176.711 176.870 0.122 0.000 1.010 47 L CA -0.661 54.287 54.840 0.181 0.000 0.826 47 L CB 2.791 44.950 42.059 0.166 0.000 1.405 47 L HN 0.605 nan 8.230 nan 0.000 0.410 48 E N 1.410 121.659 120.200 0.082 0.000 2.316 48 E HA 0.098 4.387 4.350 -0.101 0.000 0.275 48 E C -1.128 175.516 176.600 0.073 0.000 1.029 48 E CA -0.609 55.831 56.400 0.067 0.000 0.871 48 E CB 1.019 30.749 29.700 0.049 0.000 1.022 48 E HN 0.525 nan 8.360 nan 0.000 0.418 49 D N 1.954 122.400 120.400 0.076 0.000 2.411 49 D HA -0.048 4.531 4.640 -0.101 0.000 0.251 49 D C 0.909 177.255 176.300 0.077 0.000 1.201 49 D CA -0.165 53.886 54.000 0.085 0.000 0.996 49 D CB 0.845 41.698 40.800 0.089 0.000 1.101 49 D HN 0.417 nan 8.370 nan 0.000 0.504 50 T N -3.075 111.532 114.554 0.089 0.000 3.113 50 T HA -0.092 4.197 4.350 -0.101 0.000 0.263 50 T C 1.079 175.821 174.700 0.070 0.000 1.143 50 T CA 0.456 62.608 62.100 0.086 0.000 1.090 50 T CB -0.597 68.338 68.868 0.112 0.000 0.922 50 T HN 0.575 nan 8.240 nan 0.000 0.521 51 N N 0.641 119.380 118.700 0.064 0.000 2.268 51 N HA 0.165 4.844 4.740 -0.101 0.000 0.204 51 N C 1.254 176.790 175.510 0.043 0.000 1.124 51 N CA 0.496 53.577 53.050 0.052 0.000 0.838 51 N CB -0.145 38.374 38.487 0.053 0.000 0.994 51 N HN 0.625 nan 8.380 nan 0.000 0.489 52 G N 1.652 110.478 108.800 0.044 0.000 2.143 52 G HA2 -0.283 3.616 3.960 -0.101 0.000 0.249 52 G HA3 -0.283 3.616 3.960 -0.101 0.000 0.249 52 G C -0.009 174.913 174.900 0.037 0.000 0.981 52 G CA 0.237 45.359 45.100 0.037 0.000 0.665 52 G HN 0.443 nan 8.290 nan 0.000 0.528 53 K N 0.640 121.066 120.400 0.043 0.000 2.185 53 K HA 0.525 4.785 4.320 -0.101 0.000 0.269 53 K C 0.494 177.121 176.600 0.045 0.000 0.987 53 K CA -1.051 55.260 56.287 0.040 0.000 0.865 53 K CB 0.522 33.046 32.500 0.041 0.000 1.090 53 K HN 0.046 nan 8.250 nan 0.000 0.450 54 R N 4.143 124.667 120.500 0.039 0.000 2.389 54 R HA 0.261 4.541 4.340 -0.101 0.000 0.295 54 R C -0.089 176.232 176.300 0.035 0.000 1.075 54 R CA -0.098 56.028 56.100 0.043 0.000 1.005 54 R CB 0.148 30.470 30.300 0.036 0.000 0.987 54 R HN 0.608 nan 8.270 nan 0.000 0.452 55 I N 1.715 122.311 120.570 0.043 0.000 2.406 55 I HA 0.220 4.330 4.170 -0.101 0.000 0.290 55 I C 0.291 176.378 176.117 -0.050 0.000 0.999 55 I CA -0.570 60.737 61.300 0.012 0.000 1.124 55 I CB 1.976 40.002 38.000 0.044 0.000 1.289 55 I HN 0.424 nan 8.210 nan 0.000 0.441 56 E N 4.668 124.803 120.200 -0.108 0.000 2.166 56 E HA 0.180 4.469 4.350 -0.101 0.000 0.275 56 E C 0.457 176.873 176.600 -0.307 0.000 0.941 56 E CA -0.662 55.613 56.400 -0.208 0.000 0.784 56 E CB 1.796 31.426 29.700 -0.116 0.000 1.115 56 E HN 0.565 nan 8.360 nan 0.000 0.399 57 L N 4.145 125.022 121.223 -0.577 0.000 2.043 57 L HA -0.214 4.065 4.340 -0.101 0.000 0.212 57 L C 2.015 178.759 176.870 -0.211 0.000 1.075 57 L CA 2.698 57.245 54.840 -0.488 0.000 0.752 57 L CB -0.623 41.051 42.059 -0.642 0.000 0.891 57 L HN 0.713 nan 8.230 nan 0.000 0.432 58 S N -1.905 113.696 115.700 -0.164 0.000 2.469 58 S HA -0.157 4.252 4.470 -0.101 0.000 0.238 58 S C 1.540 176.103 174.600 -0.061 0.000 0.998 58 S CA 1.023 59.172 58.200 -0.084 0.000 0.957 58 S CB -0.767 62.395 63.200 -0.064 0.000 0.764 58 S HN 0.526 nan 8.310 nan 0.000 0.514 59 D N 1.440 121.797 120.400 -0.071 0.000 2.371 59 D HA 0.108 4.687 4.640 -0.101 0.000 0.221 59 D C 1.190 177.476 176.300 -0.023 0.000 0.986 59 D CA 0.535 54.511 54.000 -0.040 0.000 0.899 59 D CB -0.110 40.668 40.800 -0.038 0.000 0.902 59 D HN 0.454 nan 8.370 nan 0.000 0.530 60 L N 0.757 121.963 121.223 -0.030 0.000 2.653 60 L HA 0.095 4.375 4.340 -0.101 0.000 0.231 60 L C 0.825 177.699 176.870 0.007 0.000 1.153 60 L CA -0.325 54.514 54.840 -0.002 0.000 0.933 60 L CB -0.076 41.985 42.059 0.003 0.000 1.175 60 L HN -0.094 nan 8.230 nan 0.000 0.473 61 K N 0.170 120.569 120.400 -0.002 0.000 2.518 61 K HA 0.217 4.476 4.320 -0.101 0.000 0.276 61 K C 1.088 177.697 176.600 0.015 0.000 0.974 61 K CA 0.623 56.914 56.287 0.006 0.000 0.986 61 K CB 0.268 32.767 32.500 -0.000 0.000 0.901 61 K HN 0.105 nan 8.250 nan 0.000 0.497 62 G N 1.203 110.015 108.800 0.020 0.000 2.217 62 G HA2 -0.277 3.623 3.960 -0.101 0.000 0.246 62 G HA3 -0.277 3.623 3.960 -0.101 0.000 0.246 62 G C -0.322 174.597 174.900 0.032 0.000 0.990 62 G CA 0.422 45.536 45.100 0.023 0.000 0.627 62 G HN 0.616 nan 8.290 nan 0.000 0.522 63 K N 0.336 120.759 120.400 0.038 0.000 2.267 63 K HA 0.586 4.845 4.320 -0.101 0.000 0.246 63 K C 0.612 177.247 176.600 0.059 0.000 0.954 63 K CA -0.348 55.971 56.287 0.052 0.000 0.824 63 K CB 1.878 34.414 32.500 0.061 0.000 1.167 63 K HN 0.280 nan 8.250 nan 0.000 0.431 64 G N 0.521 109.363 108.800 0.069 0.000 2.483 64 G HA2 0.357 4.256 3.960 -0.101 0.000 0.248 64 G HA3 0.357 4.256 3.960 -0.101 0.000 0.248 64 G C -0.684 174.272 174.900 0.093 0.000 1.248 64 G CA -0.354 44.791 45.100 0.075 0.000 0.838 64 G HN 0.258 nan 8.290 nan 0.000 0.566 65 V N 2.308 122.281 119.914 0.099 0.000 2.407 65 V HA 0.305 4.364 4.120 -0.101 0.000 0.291 65 V C -0.878 175.301 176.094 0.142 0.000 1.018 65 V CA -0.688 61.681 62.300 0.116 0.000 0.842 65 V CB 1.523 33.402 31.823 0.094 0.000 0.996 65 V HN 0.669 nan 8.190 nan 0.000 0.426 66 F N 6.421 126.354 119.950 -0.029 0.000 2.334 66 F HA 0.573 5.038 4.527 -0.104 0.000 0.365 66 F C -0.299 175.451 175.800 -0.084 0.000 1.124 66 F CA -0.545 57.413 58.000 -0.071 0.000 1.166 66 F CB 0.875 39.794 39.000 -0.136 0.000 1.355 66 F HN 0.432 nan 8.300 nan 0.000 0.532 67 L N 7.643 128.804 121.223 -0.102 0.000 2.270 67 L HA 0.341 4.620 4.340 -0.101 0.000 0.286 67 L C -0.721 176.068 176.870 -0.135 0.000 1.059 67 L CA 0.023 54.814 54.840 -0.082 0.000 0.839 67 L CB 0.275 42.328 42.059 -0.011 0.000 1.221 67 L HN 0.589 nan 8.230 nan 0.000 0.431 68 N N 4.757 123.358 118.700 -0.166 0.000 2.446 68 N HA 0.265 4.944 4.740 -0.101 0.000 0.265 68 N C -1.428 174.065 175.510 -0.027 0.000 0.975 68 N CA -0.473 52.530 53.050 -0.078 0.000 0.928 68 N CB 0.717 39.156 38.487 -0.080 0.000 1.160 68 N HN 0.299 nan 8.380 nan 0.000 0.495 69 F N 4.513 124.501 119.950 0.063 0.000 2.411 69 F HA 0.470 4.939 4.527 -0.097 0.000 0.350 69 F C 0.407 176.281 175.800 0.124 0.000 1.114 69 F CA -0.412 57.620 58.000 0.054 0.000 1.135 69 F CB 0.597 39.589 39.000 -0.013 0.000 1.120 69 F HN 0.350 nan 8.300 nan 0.000 0.495 70 W N 1.843 123.138 121.300 -0.007 0.000 3.042 70 W HA 0.825 5.410 4.660 -0.124 0.000 0.342 70 W C -1.245 175.055 176.519 -0.365 0.000 1.240 70 W CA -1.842 55.421 57.345 -0.135 0.000 1.166 70 W CB 1.391 30.855 29.460 0.006 0.000 1.469 70 W HN 0.766 nan 8.180 nan 0.000 0.579 71 G N -0.175 108.266 108.800 -0.598 0.000 2.660 71 G HA2 0.434 4.333 3.960 -0.101 0.000 0.294 71 G HA3 0.434 4.333 3.960 -0.101 0.000 0.294 71 G C 0.377 174.734 174.900 -0.905 0.000 1.369 71 G CA -0.050 44.286 45.100 -1.273 0.000 0.912 71 G HN 0.759 nan 8.290 nan 0.000 0.479 72 T N -2.674 111.463 114.554 -0.695 0.000 2.962 72 T HA -0.129 4.161 4.350 -0.101 0.000 0.270 72 T C 1.723 176.440 174.700 0.029 0.000 1.088 72 T CA 1.862 63.792 62.100 -0.284 0.000 1.127 72 T CB -0.310 68.585 68.868 0.044 0.000 0.883 72 T HN 0.799 nan 8.240 nan 0.000 0.493 73 W N 0.620 121.946 121.300 0.044 0.000 3.139 73 W HA 0.525 5.123 4.660 -0.104 0.000 0.260 73 W C -0.074 176.497 176.519 0.087 0.000 1.312 73 W CA -1.566 55.823 57.345 0.073 0.000 1.606 73 W CB -0.742 28.737 29.460 0.032 0.000 1.118 73 W HN 0.052 nan 8.180 nan 0.000 0.675 74 C N 4.004 123.097 119.300 -0.346 0.000 2.349 74 C HA 0.177 4.577 4.460 -0.101 0.000 0.348 74 C C 1.855 176.851 174.990 0.010 0.000 1.223 74 C CA -0.538 58.359 59.018 -0.200 0.000 1.746 74 C CB 0.328 27.834 27.740 -0.390 0.000 2.360 74 C HN 0.316 nan 8.230 nan 0.000 0.533 75 E N 3.964 124.219 120.200 0.092 0.000 2.051 75 E HA -0.128 4.161 4.350 -0.101 0.000 0.192 75 E C -0.296 176.355 176.600 0.085 0.000 0.991 75 E CA 1.518 57.978 56.400 0.099 0.000 0.799 75 E CB -1.187 28.579 29.700 0.109 0.000 0.748 75 E HN 0.600 nan 8.360 nan 0.000 0.449 76 P HA -0.080 nan 4.420 nan 0.000 0.220 76 P C 1.365 178.721 177.300 0.093 0.000 1.148 76 P CA 0.978 64.128 63.100 0.084 0.000 0.803 76 P CB -0.146 31.601 31.700 0.078 0.000 0.782 77 C N 0.267 119.624 119.300 0.095 0.000 2.453 77 C HA -0.035 4.365 4.460 -0.101 0.000 0.277 77 C C 2.665 177.785 174.990 0.216 0.000 1.262 77 C CA 0.802 59.922 59.018 0.170 0.000 1.718 77 C CB -1.336 26.509 27.740 0.176 0.000 2.031 77 C HN 0.266 nan 8.230 nan 0.000 0.480 78 K N 1.100 121.558 120.400 0.096 0.000 2.063 78 K HA -0.225 4.034 4.320 -0.101 0.000 0.208 78 K C 2.127 178.745 176.600 0.030 0.000 1.048 78 K CA 1.466 57.727 56.287 -0.043 0.000 0.928 78 K CB -0.233 32.278 32.500 0.018 0.000 0.713 78 K HN 0.475 nan 8.250 nan 0.000 0.442 79 K N 1.513 121.939 120.400 0.043 0.000 2.057 79 K HA -0.203 4.057 4.320 -0.101 0.000 0.207 79 K C 1.991 178.461 176.600 -0.216 0.000 1.049 79 K CA 1.869 58.139 56.287 -0.029 0.000 0.931 79 K CB 0.107 32.634 32.500 0.044 0.000 0.714 79 K HN 0.313 nan 8.250 nan 0.000 0.440 80 E N -0.963 119.197 120.200 -0.066 0.000 2.385 80 E HA -0.093 4.196 4.350 -0.101 0.000 0.194 80 E C 1.641 178.186 176.600 -0.092 0.000 1.013 80 E CA 0.080 56.434 56.400 -0.077 0.000 0.866 80 E CB -0.248 29.513 29.700 0.102 0.000 0.832 80 E HN 0.171 nan 8.360 nan 0.000 0.500 81 F N 2.466 122.331 119.950 -0.140 0.000 2.095 81 F HA -0.062 4.405 4.527 -0.101 0.000 0.298 81 F C -0.551 175.253 175.800 0.007 0.000 1.104 81 F CA 1.440 59.409 58.000 -0.053 0.000 1.232 81 F CB -1.004 37.917 39.000 -0.132 0.000 0.987 81 F HN 0.141 nan 8.300 nan 0.000 0.475 82 P HA -0.156 nan 4.420 nan 0.000 0.218 82 P C 0.053 177.430 177.300 0.129 0.000 1.149 82 P CA 1.143 64.284 63.100 0.069 0.000 0.817 82 P CB -0.171 31.503 31.700 -0.043 0.000 0.785 86 N N 0.210 119.037 118.700 0.212 0.000 2.142 86 N HA -0.128 4.551 4.740 -0.101 0.000 0.186 86 N C 1.692 177.316 175.510 0.191 0.000 1.023 86 N CA 1.975 55.134 53.050 0.182 0.000 0.852 86 N CB -0.027 38.559 38.487 0.164 0.000 0.998 86 N HN 0.419 nan 8.380 nan 0.000 0.424 87 Q N -0.969 118.945 119.800 0.190 0.000 2.230 87 Q HA -0.104 4.175 4.340 -0.101 0.000 0.202 87 Q C 1.433 177.640 176.000 0.345 0.000 0.963 87 Q CA 0.687 56.642 55.803 0.254 0.000 0.866 87 Q CB -0.451 28.391 28.738 0.173 0.000 0.931 87 Q HN 0.554 nan 8.270 nan 0.000 0.452 88 Y N 2.071 122.435 120.300 0.107 0.000 2.274 88 Y HA -0.183 4.308 4.550 -0.099 0.000 0.290 88 Y C 1.851 177.839 175.900 0.146 0.000 1.145 88 Y CA 1.332 59.499 58.100 0.111 0.000 1.203 88 Y CB 0.094 38.617 38.460 0.105 0.000 0.984 88 Y HN -0.002 nan 8.280 nan 0.000 0.533 89 K N -1.463 119.032 120.400 0.158 0.000 2.147 89 K HA -0.250 4.010 4.320 -0.101 0.000 0.205 89 K C 1.780 178.375 176.600 -0.008 0.000 1.049 89 K CA 1.786 58.098 56.287 0.040 0.000 0.936 89 K CB -0.319 32.234 32.500 0.089 0.000 0.722 89 K HN 0.473 nan 8.250 nan 0.000 0.446 90 H N -1.398 117.632 119.070 -0.068 0.000 2.497 90 H HA 0.085 4.579 4.556 -0.102 0.000 0.282 90 H C 1.044 176.153 175.328 -0.365 0.000 1.003 90 H CA 0.920 56.837 56.048 -0.219 0.000 1.307 90 H CB 0.377 29.978 29.762 -0.268 0.000 1.437 90 H HN 0.062 nan 8.280 nan 0.000 0.544 91 F N -0.457 119.506 119.950 0.021 0.000 2.717 91 F HA 0.206 4.671 4.527 -0.103 0.000 0.297 91 F C 2.198 177.921 175.800 -0.129 0.000 1.113 91 F CA -0.150 57.838 58.000 -0.020 0.000 1.319 91 F CB 0.329 39.338 39.000 0.014 0.000 1.097 91 F HN -0.034 nan 8.300 nan 0.000 0.595 92 K N 0.777 121.073 120.400 -0.173 0.000 2.074 92 K HA -0.202 4.058 4.320 -0.101 0.000 0.209 92 K C 1.973 178.491 176.600 -0.137 0.000 1.048 92 K CA 1.910 58.011 56.287 -0.310 0.000 0.926 92 K CB -0.205 31.870 32.500 -0.708 0.000 0.713 92 K HN 0.275 nan 8.250 nan 0.000 0.444 93 S N -0.254 115.356 115.700 -0.151 0.000 2.603 93 S HA 0.005 4.414 4.470 -0.101 0.000 0.220 93 S C 1.127 175.673 174.600 -0.089 0.000 0.967 93 S CA 0.150 58.279 58.200 -0.117 0.000 0.920 93 S CB 0.235 63.348 63.200 -0.145 0.000 0.773 93 S HN 0.357 nan 8.310 nan 0.000 0.529 94 Q N 0.422 120.192 119.800 -0.050 0.000 2.219 94 Q HA 0.331 4.610 4.340 -0.101 0.000 0.209 94 Q C 0.836 176.877 176.000 0.068 0.000 0.854 94 Q CA 0.154 55.963 55.803 0.009 0.000 0.960 94 Q CB 0.674 29.438 28.738 0.043 0.000 1.116 94 Q HN 0.735 nan 8.270 nan 0.000 0.500 95 G N 0.836 109.669 108.800 0.056 0.000 2.142 95 G HA2 -0.211 3.689 3.960 -0.101 0.000 0.225 95 G HA3 -0.211 3.689 3.960 -0.101 0.000 0.225 95 G C -0.120 174.837 174.900 0.095 0.000 1.015 95 G CA -0.102 45.037 45.100 0.065 0.000 0.716 95 G HN 0.188 nan 8.290 nan 0.000 0.508 96 V N 0.080 120.071 119.914 0.128 0.000 2.435 96 V HA 0.704 4.763 4.120 -0.101 0.000 0.290 96 V C 0.195 176.401 176.094 0.187 0.000 1.030 96 V CA -0.721 61.660 62.300 0.136 0.000 0.881 96 V CB 1.842 33.730 31.823 0.107 0.000 0.983 96 V HN 0.406 nan 8.190 nan 0.000 0.445 97 E N 3.691 124.001 120.200 0.183 0.000 2.195 97 E HA 0.589 4.878 4.350 -0.101 0.000 0.271 97 E C -1.023 175.671 176.600 0.157 0.000 0.923 97 E CA -0.467 56.075 56.400 0.237 0.000 0.790 97 E CB 1.543 31.343 29.700 0.168 0.000 1.155 97 E HN 0.569 nan 8.360 nan 0.000 0.402 98 I N 3.501 124.099 120.570 0.047 0.000 2.385 98 I HA 0.307 4.417 4.170 -0.101 0.000 0.294 98 I C -0.690 175.408 176.117 -0.032 0.000 0.988 98 I CA -0.979 60.244 61.300 -0.127 0.000 1.265 98 I CB 1.513 39.120 38.000 -0.654 0.000 1.388 98 I HN 0.238 nan 8.210 nan 0.000 0.480 99 V N 6.031 125.954 119.914 0.015 0.000 2.349 99 V HA 0.459 4.518 4.120 -0.101 0.000 0.284 99 V C 0.147 176.247 176.094 0.010 0.000 1.014 99 V CA -0.601 61.731 62.300 0.053 0.000 0.826 99 V CB 1.423 33.304 31.823 0.097 0.000 1.009 99 V HN 0.816 nan 8.190 nan 0.000 0.431 100 A N 5.309 128.194 122.820 0.107 0.000 2.366 100 A HA 0.671 4.931 4.320 -0.101 0.000 0.322 100 A C -0.251 177.543 177.584 0.351 0.000 1.397 100 A CA -0.374 51.784 52.037 0.201 0.000 0.984 100 A CB 0.470 19.623 19.000 0.255 0.000 1.149 100 A HN 0.655 nan 8.150 nan 0.000 0.540 101 V N 4.826 124.749 119.914 0.014 0.000 2.372 101 V HA 0.071 4.130 4.120 -0.101 0.000 0.261 101 V C 0.747 176.622 176.094 -0.365 0.000 1.055 101 V CA -0.655 61.482 62.300 -0.272 0.000 0.930 101 V CB 0.431 31.720 31.823 -0.891 0.000 1.031 101 V HN 0.914 nan 8.190 nan 0.000 0.479 102 N N 4.278 122.697 118.700 -0.469 0.000 2.497 102 N HA 0.123 4.802 4.740 -0.101 0.000 0.271 102 N C -0.581 174.600 175.510 -0.547 0.000 1.142 102 N CA -0.336 52.097 53.050 -1.027 0.000 0.965 102 N CB 1.769 39.704 38.487 -0.919 0.000 1.077 102 N HN 0.399 nan 8.380 nan 0.000 0.462 103 V N 3.691 123.296 119.914 -0.515 0.000 2.299 103 V HA 0.315 4.374 4.120 -0.101 0.000 0.255 103 V C 1.388 177.425 176.094 -0.096 0.000 1.100 103 V CA 0.306 62.494 62.300 -0.187 0.000 0.938 103 V CB -0.019 31.765 31.823 -0.065 0.000 1.139 103 V HN 1.019 nan 8.190 nan 0.000 0.490 104 G N 3.840 112.586 108.800 -0.089 0.000 2.176 104 G HA2 -0.212 3.687 3.960 -0.101 0.000 0.253 104 G HA3 -0.212 3.687 3.960 -0.101 0.000 0.253 104 G C 0.119 175.003 174.900 -0.026 0.000 0.979 104 G CA 0.206 45.288 45.100 -0.029 0.000 0.641 104 G HN 0.592 nan 8.290 nan 0.000 0.530 105 E N 0.634 120.794 120.200 -0.067 0.000 2.292 105 E HA 0.563 4.853 4.350 -0.101 0.000 0.258 105 E C 0.868 177.448 176.600 -0.034 0.000 1.115 105 E CA -0.018 56.361 56.400 -0.035 0.000 0.929 105 E CB 0.885 30.553 29.700 -0.054 0.000 1.161 105 E HN 0.468 nan 8.360 nan 0.000 0.453 106 S N 0.057 115.757 115.700 -0.000 0.000 2.617 106 S HA 0.136 4.545 4.470 -0.101 0.000 0.269 106 S C 0.765 175.382 174.600 0.030 0.000 1.292 106 S CA -0.593 57.616 58.200 0.014 0.000 1.010 106 S CB 1.251 64.467 63.200 0.027 0.000 0.944 106 S HN 0.454 nan 8.310 nan 0.000 0.536 107 K N 0.591 121.013 120.400 0.036 0.000 2.103 107 K HA -0.069 4.190 4.320 -0.101 0.000 0.207 107 K C 1.819 178.478 176.600 0.097 0.000 1.048 107 K CA 1.745 58.068 56.287 0.059 0.000 0.930 107 K CB -0.529 31.996 32.500 0.041 0.000 0.716 107 K HN 0.603 nan 8.250 nan 0.000 0.444 108 I N 0.809 121.429 120.570 0.083 0.000 2.202 108 I HA -0.268 3.842 4.170 -0.101 0.000 0.242 108 I C 2.525 178.741 176.117 0.165 0.000 1.091 108 I CA 1.060 62.431 61.300 0.119 0.000 1.368 108 I CB -0.389 37.658 38.000 0.080 0.000 1.058 108 I HN 0.156 nan 8.210 nan 0.000 0.410 109 A N 0.405 123.298 122.820 0.122 0.000 1.908 109 A HA -0.159 4.100 4.320 -0.101 0.000 0.218 109 A C 2.417 180.104 177.584 0.171 0.000 1.181 109 A CA 1.806 53.923 52.037 0.134 0.000 0.627 109 A CB -0.958 18.099 19.000 0.094 0.000 0.818 109 A HN 0.251 nan 8.150 nan 0.000 0.445 110 V N 0.035 120.038 119.914 0.149 0.000 2.358 110 V HA -0.267 3.792 4.120 -0.101 0.000 0.246 110 V C 2.536 178.788 176.094 0.263 0.000 1.047 110 V CA 2.087 64.514 62.300 0.212 0.000 1.035 110 V CB -1.018 30.895 31.823 0.150 0.000 0.658 110 V HN 0.844 nan 8.190 nan 0.000 0.452 111 H N 0.770 119.923 119.070 0.138 0.000 2.319 111 H HA -0.182 4.395 4.556 0.035 0.000 0.299 111 H C 2.184 177.584 175.328 0.120 0.000 1.092 111 H CA 2.084 58.198 56.048 0.111 0.000 1.302 111 H CB -0.024 29.781 29.762 0.072 0.000 1.373 111 H HN 0.378 nan 8.280 nan 0.000 0.497 112 N N 0.548 119.248 118.700 0.000 0.000 2.166 112 N HA -0.127 4.552 4.740 -0.101 0.000 0.186 112 N C 1.041 176.548 175.510 -0.005 0.000 1.019 112 N CA 0.484 53.492 53.050 -0.070 0.000 0.856 112 N CB -0.651 37.890 38.487 0.090 0.000 0.993 112 N HN 0.232 nan 8.380 nan 0.000 0.426 116 S N -0.343 115.202 115.700 -0.259 0.000 2.382 116 S HA -0.079 4.331 4.470 -0.101 0.000 0.228 116 S C 1.106 175.360 174.600 -0.578 0.000 1.027 116 S CA 1.330 59.294 58.200 -0.394 0.000 0.991 116 S CB -0.169 62.774 63.200 -0.427 0.000 0.823 116 S HN 0.435 nan 8.310 nan 0.000 0.469 117 Y N 0.661 120.694 120.300 -0.444 0.000 2.485 117 Y HA 0.355 4.840 4.550 -0.109 0.000 0.260 117 Y C 1.552 177.319 175.900 -0.221 0.000 1.173 117 Y CA -0.116 57.749 58.100 -0.392 0.000 1.252 117 Y CB 0.099 38.172 38.460 -0.646 0.000 1.123 117 Y HN 0.301 nan 8.280 nan 0.000 0.524 118 G N 1.190 109.919 108.800 -0.118 0.000 2.366 118 G HA2 -0.277 3.623 3.960 -0.101 0.000 0.299 118 G HA3 -0.277 3.623 3.960 -0.101 0.000 0.299 118 G C -0.115 174.726 174.900 -0.099 0.000 1.020 118 G CA 0.224 45.271 45.100 -0.088 0.000 1.026 118 G HN 0.130 nan 8.290 nan 0.000 0.512 119 V N 1.120 120.928 119.914 -0.176 0.000 2.485 119 V HA 0.170 4.229 4.120 -0.101 0.000 0.287 119 V C 1.202 177.049 176.094 -0.411 0.000 1.022 119 V CA 0.544 62.585 62.300 -0.432 0.000 1.067 119 V CB 1.002 32.538 31.823 -0.478 0.000 0.967 119 V HN 0.736 nan 8.190 nan 0.000 0.479 120 N N 4.057 122.473 118.700 -0.473 0.000 2.204 120 N HA 0.151 4.831 4.740 -0.101 0.000 0.219 120 N C -0.526 174.963 175.510 -0.035 0.000 1.151 120 N CA -0.268 52.715 53.050 -0.111 0.000 0.867 120 N CB 0.358 38.922 38.487 0.128 0.000 1.043 120 N HN 0.500 nan 8.380 nan 0.000 0.516 121 F N -1.965 117.899 119.950 -0.143 0.000 2.629 121 F HA 0.801 5.276 4.527 -0.087 0.000 0.316 121 F C -2.934 172.779 175.800 -0.144 0.000 1.081 121 F CA -3.086 54.688 58.000 -0.376 0.000 0.954 121 F CB -0.017 38.419 39.000 -0.940 0.000 1.337 121 F HN -0.343 nan 8.300 nan 0.000 0.474 122 P HA 0.229 nan 4.420 nan 0.000 0.265 122 P C -1.013 176.426 177.300 0.231 0.000 1.193 122 P CA -0.059 63.138 63.100 0.162 0.000 0.765 122 P CB 0.956 32.740 31.700 0.140 0.000 0.823 123 V N 4.526 124.556 119.914 0.193 0.000 2.531 123 V HA 0.452 4.511 4.120 -0.101 0.000 0.301 123 V C 0.289 176.496 176.094 0.188 0.000 1.034 123 V CA -0.665 61.789 62.300 0.257 0.000 0.865 123 V CB 2.034 34.031 31.823 0.291 0.000 0.995 123 V HN 0.417 nan 8.190 nan 0.000 0.424 124 V N 3.286 123.298 119.914 0.163 0.000 2.960 124 V HA 0.728 4.788 4.120 -0.101 0.000 0.315 124 V C -0.743 175.366 176.094 0.025 0.000 1.087 124 V CA -1.022 61.333 62.300 0.091 0.000 0.982 124 V CB 2.144 34.025 31.823 0.095 0.000 1.039 124 V HN 0.639 nan 8.190 nan 0.000 0.437 125 L N 1.979 123.204 121.223 0.004 0.000 2.301 125 L HA 0.479 4.758 4.340 -0.101 0.000 0.278 125 L C -0.365 176.471 176.870 -0.057 0.000 1.022 125 L CA -0.216 54.599 54.840 -0.041 0.000 0.854 125 L CB 1.011 43.065 42.059 -0.009 0.000 1.226 125 L HN 0.730 nan 8.230 nan 0.000 0.429 126 D N 1.442 121.778 120.400 -0.106 0.000 2.713 126 D HA 0.004 4.583 4.640 -0.101 0.000 0.229 126 D C 1.601 177.869 176.300 -0.053 0.000 1.136 126 D CA 0.006 53.956 54.000 -0.083 0.000 1.010 126 D CB 0.642 41.382 40.800 -0.100 0.000 1.084 126 D HN 0.622 nan 8.370 nan 0.000 0.495 127 T N -1.428 113.107 114.554 -0.033 0.000 2.833 127 T HA -0.156 4.133 4.350 -0.101 0.000 0.269 127 T C 0.948 175.639 174.700 -0.014 0.000 1.054 127 T CA 0.898 62.983 62.100 -0.024 0.000 1.135 127 T CB 0.099 68.961 68.868 -0.010 0.000 0.869 127 T HN 0.112 nan 8.240 nan 0.000 0.466 128 D N 0.951 121.347 120.400 -0.008 0.000 2.402 128 D HA 0.258 4.838 4.640 -0.101 0.000 0.216 128 D C 0.590 176.890 176.300 -0.000 0.000 1.128 128 D CA -0.197 53.801 54.000 -0.002 0.000 0.833 128 D CB 0.125 40.927 40.800 0.003 0.000 0.971 128 D HN 0.417 nan 8.370 nan 0.000 0.503 129 R N 0.255 120.754 120.500 -0.002 0.000 3.863 129 R HA -0.199 4.081 4.340 -0.101 0.000 0.313 129 R C 1.186 177.492 176.300 0.009 0.000 1.202 129 R CA 0.498 56.601 56.100 0.005 0.000 0.852 129 R CB -1.311 28.993 30.300 0.006 0.000 1.292 129 R HN 0.140 nan 8.270 nan 0.000 0.519 130 Q N 0.095 119.902 119.800 0.012 0.000 2.119 130 Q HA -0.040 4.239 4.340 -0.101 0.000 0.201 130 Q C 2.086 178.109 176.000 0.037 0.000 0.972 130 Q CA 1.734 57.551 55.803 0.023 0.000 0.847 130 Q CB 0.046 28.803 28.738 0.031 0.000 0.903 130 Q HN 0.402 nan 8.270 nan 0.000 0.433 131 V N 1.007 120.939 119.914 0.029 0.000 2.488 131 V HA -0.184 3.875 4.120 -0.101 0.000 0.246 131 V C 2.352 178.521 176.094 0.124 0.000 1.046 131 V CA 0.985 63.314 62.300 0.048 0.000 1.053 131 V CB -0.648 31.045 31.823 -0.217 0.000 0.679 131 V HN 0.195 nan 8.190 nan 0.000 0.458 132 L N 0.556 121.834 121.223 0.091 0.000 2.021 132 L HA -0.261 4.019 4.340 -0.101 0.000 0.215 132 L C 2.102 178.921 176.870 -0.085 0.000 1.074 132 L CA 2.311 57.102 54.840 -0.081 0.000 0.760 132 L CB -0.656 41.388 42.059 -0.026 0.000 0.889 132 L HN 0.304 nan 8.230 nan 0.000 0.433 133 D N -0.371 120.016 120.400 -0.021 0.000 2.117 133 D HA -0.103 4.476 4.640 -0.101 0.000 0.198 133 D C 2.224 178.511 176.300 -0.022 0.000 0.982 133 D CA 1.423 55.409 54.000 -0.022 0.000 0.828 133 D CB -0.252 40.543 40.800 -0.010 0.000 0.967 133 D HN 0.518 nan 8.370 nan 0.000 0.464 134 A N -0.167 122.659 122.820 0.011 0.000 1.972 134 A HA -0.184 4.075 4.320 -0.101 0.000 0.219 134 A C 1.552 179.041 177.584 -0.160 0.000 1.169 134 A CA 1.061 53.080 52.037 -0.032 0.000 0.635 134 A CB -0.763 18.261 19.000 0.039 0.000 0.810 134 A HN 0.263 nan 8.150 nan 0.000 0.446 135 Y N -1.069 119.103 120.300 -0.214 0.000 2.466 135 Y HA 0.188 4.679 4.550 -0.098 0.000 0.272 135 Y C 0.581 176.362 175.900 -0.197 0.000 1.169 135 Y CA -0.027 57.869 58.100 -0.340 0.000 1.285 135 Y CB 0.087 38.141 38.460 -0.676 0.000 1.078 135 Y HN 0.463 nan 8.280 nan 0.000 0.523 136 D N -0.009 120.359 120.400 -0.053 0.000 2.708 136 D HA -0.169 4.410 4.640 -0.101 0.000 0.236 136 D C -0.865 175.416 176.300 -0.031 0.000 1.146 136 D CA 0.284 54.264 54.000 -0.035 0.000 0.662 136 D CB -1.039 39.750 40.800 -0.018 0.000 1.059 136 D HN -0.025 nan 8.370 nan 0.000 0.428 137 V N 0.720 120.566 119.914 -0.113 0.000 2.583 137 V HA 0.451 4.510 4.120 -0.101 0.000 0.287 137 V C 1.166 177.205 176.094 -0.092 0.000 1.051 137 V CA 0.446 62.654 62.300 -0.153 0.000 1.010 137 V CB 1.604 33.153 31.823 -0.456 0.000 0.988 137 V HN 0.285 nan 8.190 nan 0.000 0.478 138 S N 3.506 119.174 115.700 -0.053 0.000 3.096 138 S HA 0.390 4.799 4.470 -0.101 0.000 0.169 138 S C -2.166 172.442 174.600 0.014 0.000 0.736 138 S CA -0.108 58.081 58.200 -0.017 0.000 0.976 138 S CB -0.267 62.926 63.200 -0.011 0.000 0.705 138 S HN 0.754 nan 8.310 nan 0.000 0.666 139 P HA -0.110 nan 4.420 nan 0.000 0.044 139 P C -1.518 175.795 177.300 0.022 0.000 0.733 139 P CA 0.874 63.986 63.100 0.020 0.000 1.035 139 P CB -0.877 30.820 31.700 -0.006 0.000 1.855 140 L N 4.309 125.565 121.223 0.055 0.000 2.331 140 L HA 0.557 4.836 4.340 -0.101 0.000 0.275 140 L C -1.652 175.247 176.870 0.049 0.000 1.022 140 L CA -2.368 52.503 54.840 0.051 0.000 0.812 140 L CB 1.669 43.750 42.059 0.036 0.000 1.257 140 L HN 0.092 nan 8.230 nan 0.000 0.435 141 P HA 0.198 nan 4.420 nan 0.000 0.274 141 P C -0.887 176.430 177.300 0.028 0.000 1.237 141 P CA -0.259 62.885 63.100 0.072 0.000 0.793 141 P CB 1.154 32.904 31.700 0.083 0.000 0.977 142 T N 0.925 115.508 114.554 0.049 0.000 2.886 142 T HA 0.465 4.754 4.350 -0.101 0.000 0.292 142 T C -0.643 174.034 174.700 -0.038 0.000 1.012 142 T CA -0.257 61.801 62.100 -0.070 0.000 0.982 142 T CB 1.156 69.948 68.868 -0.125 0.000 1.018 142 T HN 0.263 nan 8.240 nan 0.000 0.451 143 T N 3.092 117.465 114.554 -0.301 0.000 2.824 143 T HA 0.624 4.914 4.350 -0.101 0.000 0.282 143 T C -1.043 173.302 174.700 -0.593 0.000 0.993 143 T CA -0.478 61.398 62.100 -0.373 0.000 0.967 143 T CB 0.457 68.985 68.868 -0.566 0.000 0.960 143 T HN 0.325 nan 8.240 nan 0.000 0.441 144 F N 2.481 122.308 119.950 -0.204 0.000 2.427 144 F HA 0.505 4.970 4.527 -0.103 0.000 0.346 144 F C 0.093 175.766 175.800 -0.210 0.000 1.120 144 F CA -1.215 56.711 58.000 -0.124 0.000 1.033 144 F CB 0.977 40.026 39.000 0.082 0.000 1.126 144 F HN 0.232 nan 8.300 nan 0.000 0.462 145 L N 5.556 126.727 121.223 -0.087 0.000 2.259 145 L HA 0.475 4.754 4.340 -0.101 0.000 0.288 145 L C -0.493 176.401 176.870 0.040 0.000 1.051 145 L CA -0.220 54.572 54.840 -0.080 0.000 0.824 145 L CB 0.498 42.469 42.059 -0.146 0.000 1.206 145 L HN 0.537 nan 8.230 nan 0.000 0.429 146 I N 3.646 124.261 120.570 0.075 0.000 2.378 146 I HA 0.239 4.349 4.170 -0.101 0.000 0.291 146 I C 0.084 176.243 176.117 0.070 0.000 0.992 146 I CA -0.732 60.625 61.300 0.094 0.000 1.154 146 I CB 1.646 39.720 38.000 0.123 0.000 1.315 146 I HN 0.625 nan 8.210 nan 0.000 0.448 147 N N 7.328 126.063 118.700 0.058 0.000 2.379 147 N HA 0.293 4.972 4.740 -0.101 0.000 0.260 147 N C -2.306 173.231 175.510 0.046 0.000 1.254 147 N CA -1.992 51.087 53.050 0.049 0.000 0.958 147 N CB -0.059 38.452 38.487 0.040 0.000 1.208 147 N HN 0.164 nan 8.380 nan 0.000 0.532 148 P HA -0.044 nan 4.420 nan 0.000 0.225 148 P C 0.023 177.339 177.300 0.027 0.000 1.148 148 P CA 1.231 64.352 63.100 0.036 0.000 0.779 148 P CB 0.170 31.891 31.700 0.035 0.000 0.780 149 E N -1.560 118.656 120.200 0.026 0.000 2.479 149 E HA 0.257 4.546 4.350 -0.101 0.000 0.193 149 E C 1.408 178.019 176.600 0.020 0.000 1.049 149 E CA 0.517 56.929 56.400 0.020 0.000 0.870 149 E CB -0.765 28.946 29.700 0.018 0.000 0.944 149 E HN 0.116 nan 8.360 nan 0.000 0.492 150 G N 0.811 109.628 108.800 0.028 0.000 2.132 150 G HA2 -0.249 3.650 3.960 -0.101 0.000 0.234 150 G HA3 -0.249 3.650 3.960 -0.101 0.000 0.234 150 G C -0.083 174.841 174.900 0.040 0.000 0.989 150 G CA -0.104 45.015 45.100 0.032 0.000 0.676 150 G HN 0.027 nan 8.290 nan 0.000 0.522 151 K N 0.487 120.912 120.400 0.041 0.000 2.130 151 K HA 0.585 4.844 4.320 -0.101 0.000 0.268 151 K C 0.426 177.065 176.600 0.065 0.000 0.983 151 K CA -0.818 55.494 56.287 0.042 0.000 0.893 151 K CB 2.279 34.797 32.500 0.030 0.000 1.066 151 K HN 0.098 nan 8.250 nan 0.000 0.450 152 V N 3.632 123.594 119.914 0.080 0.000 2.446 152 V HA -0.034 4.026 4.120 -0.101 0.000 0.276 152 V C 1.601 177.736 176.094 0.067 0.000 1.030 152 V CA -0.086 62.283 62.300 0.115 0.000 1.033 152 V CB 0.531 32.462 31.823 0.181 0.000 0.993 152 V HN 0.679 nan 8.190 nan 0.000 0.477 153 V N 2.219 122.160 119.914 0.045 0.000 3.125 153 V HA 0.394 4.453 4.120 -0.101 0.000 0.249 153 V C 0.562 176.648 176.094 -0.013 0.000 1.113 153 V CA 0.756 63.066 62.300 0.017 0.000 1.106 153 V CB -0.195 31.637 31.823 0.016 0.000 0.768 153 V HN 0.758 nan 8.190 nan 0.000 0.468 154 K N -0.556 119.816 120.400 -0.046 0.000 2.578 154 K HA 0.645 4.904 4.320 -0.101 0.000 0.269 154 K C -2.002 174.473 176.600 -0.207 0.000 0.941 154 K CA -0.490 55.724 56.287 -0.121 0.000 0.847 154 K CB 2.746 35.150 32.500 -0.160 0.000 1.397 154 K HN -0.020 nan 8.250 nan 0.000 0.422 155 V N 2.729 122.482 119.914 -0.269 0.000 2.680 155 V HA 0.611 4.670 4.120 -0.101 0.000 0.309 155 V C -0.955 174.883 176.094 -0.426 0.000 1.052 155 V CA -0.829 61.199 62.300 -0.454 0.000 0.908 155 V CB 1.840 33.389 31.823 -0.457 0.000 1.001 155 V HN 0.518 nan 8.190 nan 0.000 0.431 156 V N 2.738 122.357 119.914 -0.492 0.000 2.525 156 V HA 0.487 4.546 4.120 -0.101 0.000 0.299 156 V C -0.095 175.836 176.094 -0.272 0.000 1.034 156 V CA -0.315 61.773 62.300 -0.353 0.000 0.863 156 V CB 2.053 33.630 31.823 -0.410 0.000 0.999 156 V HN 0.938 nan 8.190 nan 0.000 0.423 157 T N 3.632 118.083 114.554 -0.173 0.000 2.824 157 T HA 0.796 5.085 4.350 -0.101 0.000 0.280 157 T C 0.306 174.980 174.700 -0.044 0.000 0.995 157 T CA 0.510 62.543 62.100 -0.112 0.000 1.009 157 T CB 1.397 70.205 68.868 -0.100 0.000 0.955 157 T HN 1.557 nan 8.240 nan 0.000 0.452 158 G N 1.874 110.666 108.800 -0.012 0.000 2.661 158 G HA2 -0.058 3.841 3.960 -0.101 0.000 0.685 158 G HA3 -0.058 3.841 3.960 -0.101 0.000 0.685 158 G C -0.026 174.904 174.900 0.051 0.000 1.298 158 G CA -0.461 44.654 45.100 0.025 0.000 0.855 158 G HN 0.849 nan 8.290 nan 0.000 0.560 162 E N 0.961 120.867 120.200 -0.490 0.000 2.118 162 E HA -0.051 4.238 4.350 -0.101 0.000 0.195 162 E C 1.274 177.765 176.600 -0.181 0.000 0.992 162 E CA 1.338 57.542 56.400 -0.327 0.000 0.804 162 E CB -0.104 29.313 29.700 -0.471 0.000 0.741 162 E HN 0.775 nan 8.360 nan 0.000 0.458 166 H N 2.290 121.253 119.070 -0.178 0.000 2.319 166 H HA -0.182 4.313 4.556 -0.101 0.000 0.299 166 H C 1.554 176.821 175.328 -0.102 0.000 1.092 166 H CA 2.733 58.741 56.048 -0.067 0.000 1.302 166 H CB 0.202 29.951 29.762 -0.022 0.000 1.373 166 H HN 0.245 nan 8.280 nan 0.000 0.497 167 D N -0.254 120.107 120.400 -0.064 0.000 2.144 167 D HA -0.129 4.451 4.640 -0.101 0.000 0.200 167 D C 0.500 176.777 176.300 -0.038 0.000 0.978 167 D CA 0.718 54.678 54.000 -0.065 0.000 0.833 167 D CB -0.398 40.358 40.800 -0.073 0.000 0.961 167 D HN 0.454 nan 8.370 nan 0.000 0.470 171 L N 2.530 123.765 121.223 0.020 0.000 2.201 171 L HA 0.207 4.486 4.340 -0.101 0.000 0.212 171 L C 1.595 178.490 176.870 0.041 0.000 1.105 171 L CA 1.549 56.418 54.840 0.048 0.000 0.775 171 L CB -0.174 41.929 42.059 0.074 0.000 0.913 171 L HN 0.393 nan 8.230 nan 0.000 0.440 172 I N -3.183 117.406 120.570 0.031 0.000 4.082 172 I HA 0.163 4.273 4.170 -0.101 0.000 0.337 172 I C 0.604 176.751 176.117 0.050 0.000 1.352 172 I CA -0.562 60.762 61.300 0.041 0.000 1.097 172 I CB -0.411 37.619 38.000 0.049 0.000 1.048 172 I HN 0.058 nan 8.210 nan 0.000 0.393 173 K N 2.675 123.110 120.400 0.058 0.000 2.295 173 K HA 0.313 4.572 4.320 -0.101 0.000 0.270 173 K C -1.669 174.974 176.600 0.071 0.000 1.011 173 K CA -1.036 55.304 56.287 0.090 0.000 0.953 173 K CB 0.272 32.868 32.500 0.159 0.000 0.956 173 K HN -0.106 nan 8.250 nan 0.000 0.477 174 P HA -0.038 nan 4.420 nan 0.000 0.221 174 P C 0.168 177.494 177.300 0.044 0.000 1.150 174 P CA 0.850 63.978 63.100 0.048 0.000 0.800 174 P CB 0.166 31.891 31.700 0.041 0.000 0.787 175 G N 0.000 108.828 108.800 0.046 0.000 5.446 175 G HA2 0.000 3.899 3.960 -0.101 0.000 0.244 175 G HA3 0.000 3.899 3.960 -0.101 0.000 0.244 175 G CA 0.000 45.122 45.100 0.037 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925