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 3ey8_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFLXKISHLD HLVLTVADIP TTTKFYEKVL GXKAVSFGSG RIALEFGHQK DATA SEQUENCE INLHQLGHEF EPKAQNVRTG SADLCFITDI DLSDAXEYVE NQGVVIXEGP DATA SEQUENCE VKRTGAQGAI TSFYFRDPDG NLIEVSTYSN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.702 176.600 0.170 0.000 1.382 2 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 F N 1.601 121.550 119.950 -0.003 0.000 2.645 3 F HA 0.708 5.174 4.527 -0.102 0.000 0.310 3 F C -1.875 173.923 175.800 -0.003 0.000 1.102 3 F CA -0.969 57.029 58.000 -0.003 0.000 0.952 3 F CB 0.968 39.966 39.000 -0.003 0.000 1.326 3 F HN 0.376 nan 8.300 nan 0.000 0.456 7 I N 1.475 122.055 120.570 0.016 0.000 2.441 7 I HA 0.222 4.332 4.170 -0.099 0.000 0.295 7 I C 1.618 177.739 176.117 0.007 0.000 0.994 7 I CA -0.072 61.224 61.300 -0.007 0.000 1.144 7 I CB 1.761 39.751 38.000 -0.017 0.000 1.314 7 I HN 0.747 nan 8.210 nan 0.000 0.445 8 S N 5.652 121.348 115.700 -0.006 0.000 2.371 8 S HA 0.071 4.482 4.470 -0.099 0.000 0.221 8 S C 0.389 175.088 174.600 0.165 0.000 1.036 8 S CA 0.796 59.044 58.200 0.080 0.000 0.965 8 S CB 0.132 63.411 63.200 0.132 0.000 0.845 8 S HN 0.809 nan 8.310 nan 0.000 0.475 9 H N -1.455 117.617 119.070 0.003 0.000 2.904 9 H HA 0.374 4.886 4.556 -0.074 0.000 0.290 9 H C -1.720 173.610 175.328 0.003 0.000 1.437 9 H CA -0.947 55.108 56.048 0.010 0.000 1.147 9 H CB 0.304 30.077 29.762 0.019 0.000 1.824 9 H HN 0.274 nan 8.280 nan 0.000 0.505 10 L N 1.718 123.008 121.223 0.112 0.000 2.281 10 L HA 0.195 4.476 4.340 -0.099 0.000 0.285 10 L C 0.827 177.762 176.870 0.108 0.000 1.074 10 L CA 0.300 55.159 54.840 0.031 0.000 0.817 10 L CB 0.652 42.747 42.059 0.060 0.000 1.168 10 L HN 0.812 nan 8.230 nan 0.000 0.434 11 D N 2.403 122.791 120.400 -0.020 0.000 2.162 11 D HA -0.014 4.566 4.640 -0.099 0.000 0.205 11 D C 0.048 176.443 176.300 0.157 0.000 0.964 11 D CA 1.360 55.412 54.000 0.087 0.000 0.847 11 D CB 0.270 41.100 40.800 0.051 0.000 0.988 11 D HN 0.742 nan 8.370 nan 0.000 0.480 12 H N -2.402 116.689 119.070 0.036 0.000 2.932 12 H HA 0.454 5.007 4.556 -0.005 0.000 0.307 12 H C -1.405 173.963 175.328 0.068 0.000 1.391 12 H CA -1.044 55.038 56.048 0.057 0.000 1.130 12 H CB 0.350 30.130 29.762 0.030 0.000 1.836 12 H HN 0.034 nan 8.280 nan 0.000 0.522 13 L N -1.034 120.319 121.223 0.216 0.000 2.403 13 L HA 0.801 5.081 4.340 -0.099 0.000 0.253 13 L C -1.356 175.609 176.870 0.158 0.000 1.045 13 L CA -1.175 53.736 54.840 0.118 0.000 0.845 13 L CB 1.687 43.794 42.059 0.079 0.000 1.447 13 L HN 0.384 nan 8.230 nan 0.000 0.411 14 V N 1.969 121.920 119.914 0.062 0.000 2.417 14 V HA 0.543 4.604 4.120 -0.099 0.000 0.291 14 V C -0.200 175.860 176.094 -0.057 0.000 1.024 14 V CA -0.371 61.911 62.300 -0.030 0.000 0.861 14 V CB 1.494 33.205 31.823 -0.187 0.000 0.985 14 V HN 0.617 nan 8.190 nan 0.000 0.436 15 L N 3.848 125.046 121.223 -0.042 0.000 2.307 15 L HA 0.562 4.842 4.340 -0.099 0.000 0.284 15 L C 0.160 177.015 176.870 -0.025 0.000 1.023 15 L CA -0.299 54.529 54.840 -0.019 0.000 0.810 15 L CB 2.057 44.124 42.059 0.013 0.000 1.231 15 L HN 0.560 nan 8.230 nan 0.000 0.423 16 T N 3.014 117.563 114.554 -0.008 0.000 2.744 16 T HA 0.499 4.789 4.350 -0.099 0.000 0.291 16 T C -0.159 174.568 174.700 0.046 0.000 0.957 16 T CA -0.462 61.658 62.100 0.033 0.000 1.002 16 T CB 1.407 70.292 68.868 0.029 0.000 0.919 16 T HN 0.418 nan 8.240 nan 0.000 0.468 17 V N 0.459 120.412 119.914 0.065 0.000 2.914 17 V HA 0.896 4.956 4.120 -0.099 0.000 0.314 17 V C 0.933 177.062 176.094 0.058 0.000 1.084 17 V CA -0.897 61.440 62.300 0.061 0.000 0.963 17 V CB 1.269 33.139 31.823 0.079 0.000 1.025 17 V HN 0.769 nan 8.190 nan 0.000 0.432 18 A N 1.570 124.417 122.820 0.046 0.000 1.933 18 A HA 0.069 4.329 4.320 -0.099 0.000 0.218 18 A C 0.870 178.484 177.584 0.051 0.000 1.175 18 A CA 2.061 54.123 52.037 0.043 0.000 0.628 18 A CB -0.612 18.406 19.000 0.030 0.000 0.814 18 A HN 1.151 nan 8.150 nan 0.000 0.444 19 D N -2.370 118.063 120.400 0.054 0.000 2.616 19 D HA 0.450 5.030 4.640 -0.099 0.000 0.238 19 D C 0.612 176.954 176.300 0.070 0.000 1.354 19 D CA -0.482 53.550 54.000 0.054 0.000 0.970 19 D CB 0.566 41.394 40.800 0.047 0.000 1.369 19 D HN 0.060 nan 8.370 nan 0.000 0.585 20 I N 3.987 124.597 120.570 0.067 0.000 2.163 20 I HA -0.109 4.002 4.170 -0.099 0.000 0.243 20 I C -0.800 175.373 176.117 0.094 0.000 1.085 20 I CA 0.905 62.256 61.300 0.084 0.000 1.347 20 I CB -0.823 37.221 38.000 0.073 0.000 1.044 20 I HN 0.444 nan 8.210 nan 0.000 0.408 21 P HA -0.135 nan 4.420 nan 0.000 0.215 21 P C 1.655 179.017 177.300 0.104 0.000 1.153 21 P CA 1.591 64.738 63.100 0.079 0.000 0.853 21 P CB -0.127 31.606 31.700 0.055 0.000 0.788 22 T N -1.117 113.496 114.554 0.098 0.000 2.708 22 T HA -0.132 4.159 4.350 -0.099 0.000 0.266 22 T C 1.756 176.561 174.700 0.175 0.000 1.037 22 T CA 2.057 64.226 62.100 0.114 0.000 1.146 22 T CB -1.247 67.669 68.868 0.079 0.000 0.865 22 T HN 0.192 nan 8.240 nan 0.000 0.435 23 T N 2.036 116.699 114.554 0.182 0.000 2.708 23 T HA -0.133 4.158 4.350 -0.099 0.000 0.266 23 T C 2.511 177.450 174.700 0.398 0.000 1.037 23 T CA 1.887 64.162 62.100 0.293 0.000 1.146 23 T CB -0.743 68.267 68.868 0.238 0.000 0.865 23 T HN 0.702 nan 8.240 nan 0.000 0.435 24 T N 1.074 115.784 114.554 0.261 0.000 2.746 24 T HA -0.051 4.240 4.350 -0.099 0.000 0.267 24 T C 1.881 176.721 174.700 0.233 0.000 1.039 24 T CA 0.939 63.182 62.100 0.239 0.000 1.142 24 T CB -0.313 68.648 68.868 0.154 0.000 0.866 24 T HN 0.334 nan 8.240 nan 0.000 0.444 25 K N 0.156 120.672 120.400 0.194 0.000 2.032 25 K HA -0.036 4.225 4.320 -0.099 0.000 0.209 25 K C 1.967 178.666 176.600 0.165 0.000 1.048 25 K CA 1.641 58.018 56.287 0.151 0.000 0.927 25 K CB -0.467 32.107 32.500 0.123 0.000 0.712 25 K HN 0.380 nan 8.250 nan 0.000 0.441 26 F N 0.624 120.619 119.950 0.076 0.000 2.075 26 F HA -0.257 4.209 4.527 -0.101 0.000 0.297 26 F C 1.974 177.754 175.800 -0.033 0.000 1.113 26 F CA 1.530 59.528 58.000 -0.003 0.000 1.218 26 F CB -0.379 38.594 39.000 -0.044 0.000 0.984 26 F HN -0.016 nan 8.300 nan 0.000 0.472 27 Y N 0.759 121.220 120.300 0.269 0.000 2.293 27 Y HA -0.164 4.331 4.550 -0.092 0.000 0.291 27 Y C 2.455 178.355 175.900 0.000 0.000 1.137 27 Y CA 1.729 59.905 58.100 0.127 0.000 1.202 27 Y CB -0.549 38.011 38.460 0.167 0.000 0.990 27 Y HN 0.197 nan 8.280 nan 0.000 0.537 28 E N 0.160 120.452 120.200 0.154 0.000 2.047 28 E HA -0.229 4.062 4.350 -0.099 0.000 0.191 28 E C 2.094 178.706 176.600 0.020 0.000 0.987 28 E CA 1.220 57.668 56.400 0.080 0.000 0.799 28 E CB -0.114 29.637 29.700 0.085 0.000 0.752 28 E HN 0.371 nan 8.360 nan 0.000 0.449 29 K N 0.840 121.223 120.400 -0.028 0.000 2.103 29 K HA -0.082 4.178 4.320 -0.099 0.000 0.204 29 K C 1.956 178.522 176.600 -0.056 0.000 1.052 29 K CA 0.902 57.161 56.287 -0.046 0.000 0.945 29 K CB 0.288 32.730 32.500 -0.096 0.000 0.722 29 K HN -0.059 nan 8.250 nan 0.000 0.443 30 V N 0.817 120.567 119.914 -0.274 0.000 2.685 30 V HA -0.036 4.025 4.120 -0.099 0.000 0.244 30 V C 1.837 177.882 176.094 -0.082 0.000 1.054 30 V CA 0.978 63.082 62.300 -0.327 0.000 1.076 30 V CB 0.081 31.303 31.823 -1.002 0.000 0.725 30 V HN 0.279 nan 8.190 nan 0.000 0.467 31 L N -0.325 120.831 121.223 -0.112 0.000 2.766 31 L HA 0.509 4.789 4.340 -0.099 0.000 0.242 31 L C 1.143 177.968 176.870 -0.075 0.000 1.136 31 L CA 0.478 55.278 54.840 -0.066 0.000 0.933 31 L CB 0.035 42.050 42.059 -0.073 0.000 1.241 31 L HN 0.515 nan 8.230 nan 0.000 0.522 35 A N 3.290 126.163 122.820 0.088 0.000 2.409 35 A HA 0.553 4.814 4.320 -0.099 0.000 0.267 35 A C 0.045 177.682 177.584 0.088 0.000 1.127 35 A CA -0.237 51.858 52.037 0.097 0.000 0.795 35 A CB 0.242 19.304 19.000 0.102 0.000 1.061 35 A HN 0.571 nan 8.150 nan 0.000 0.502 36 V N 0.581 120.559 119.914 0.106 0.000 3.126 36 V HA 0.972 5.033 4.120 -0.099 0.000 0.314 36 V C -0.116 176.080 176.094 0.169 0.000 1.138 36 V CA -0.186 62.184 62.300 0.118 0.000 1.034 36 V CB 1.694 33.579 31.823 0.102 0.000 1.075 36 V HN 1.333 nan 8.190 nan 0.000 0.442 37 S N 1.204 117.007 115.700 0.172 0.000 2.570 37 S HA 0.985 5.396 4.470 -0.099 0.000 0.286 37 S C -0.931 173.823 174.600 0.256 0.000 1.099 37 S CA -0.596 57.696 58.200 0.154 0.000 0.913 37 S CB 1.864 65.085 63.200 0.035 0.000 1.085 37 S HN 2.043 nan 8.310 nan 0.000 0.480 38 F N -1.642 118.291 119.950 -0.028 0.000 2.741 38 F HA 0.877 5.341 4.527 -0.106 0.000 0.313 38 F C 0.568 176.333 175.800 -0.059 0.000 1.153 38 F CA -0.301 57.675 58.000 -0.041 0.000 0.931 38 F CB 0.420 39.392 39.000 -0.048 0.000 1.335 38 F HN 1.273 nan 8.300 nan 0.000 0.460 39 G N 0.689 109.516 108.800 0.047 0.000 2.594 39 G HA2 -0.250 3.650 3.960 -0.099 0.000 0.297 39 G HA3 -0.250 3.650 3.960 -0.099 0.000 0.297 39 G C 0.072 174.882 174.900 -0.149 0.000 1.273 39 G CA 0.171 45.230 45.100 -0.068 0.000 0.974 39 G HN 1.523 nan 8.290 nan 0.000 0.552 40 S N 1.513 117.095 115.700 -0.196 0.000 4.139 40 S HA 0.468 4.879 4.470 -0.099 0.000 0.215 40 S C 1.451 175.924 174.600 -0.211 0.000 1.390 40 S CA 1.131 59.231 58.200 -0.166 0.000 0.885 40 S CB -1.083 62.033 63.200 -0.139 0.000 1.560 40 S HN 2.566 nan 8.310 nan 0.000 0.449 41 G N 3.701 112.386 108.800 -0.191 0.000 2.249 41 G HA2 -0.219 3.681 3.960 -0.099 0.000 0.273 41 G HA3 -0.219 3.681 3.960 -0.099 0.000 0.273 41 G C 0.046 174.801 174.900 -0.241 0.000 1.036 41 G CA -0.184 44.819 45.100 -0.162 0.000 0.824 41 G HN 0.580 nan 8.290 nan 0.000 0.504 42 R N -0.314 119.877 120.500 -0.514 0.000 2.390 42 R HA 0.500 4.781 4.340 -0.099 0.000 0.291 42 R C 0.567 176.554 176.300 -0.522 0.000 1.070 42 R CA -0.364 55.306 56.100 -0.717 0.000 1.014 42 R CB 0.801 30.184 30.300 -1.528 0.000 1.007 42 R HN 0.251 nan 8.270 nan 0.000 0.466 43 I N 1.248 121.727 120.570 -0.151 0.000 2.474 43 I HA 0.567 4.678 4.170 -0.099 0.000 0.294 43 I C 0.085 176.320 176.117 0.198 0.000 1.005 43 I CA -0.858 60.473 61.300 0.051 0.000 1.113 43 I CB 1.619 39.665 38.000 0.077 0.000 1.289 43 I HN 0.592 nan 8.210 nan 0.000 0.436 44 A N 6.369 129.338 122.820 0.248 0.000 2.566 44 A HA 0.876 5.137 4.320 -0.099 0.000 0.292 44 A C -1.514 176.155 177.584 0.141 0.000 1.112 44 A CA -0.569 51.598 52.037 0.217 0.000 0.707 44 A CB 1.852 21.006 19.000 0.256 0.000 1.302 44 A HN 0.599 nan 8.150 nan 0.000 0.409 45 L N 1.364 122.656 121.223 0.115 0.000 2.305 45 L HA 0.451 4.732 4.340 -0.099 0.000 0.284 45 L C -0.235 176.730 176.870 0.158 0.000 1.013 45 L CA -0.188 54.724 54.840 0.120 0.000 0.819 45 L CB 1.744 43.842 42.059 0.065 0.000 1.227 45 L HN 0.773 nan 8.230 nan 0.000 0.417 46 E N 3.868 124.137 120.200 0.115 0.000 2.204 46 E HA 0.611 4.901 4.350 -0.099 0.000 0.276 46 E C -1.378 175.305 176.600 0.139 0.000 0.974 46 E CA -0.557 55.858 56.400 0.024 0.000 0.815 46 E CB 1.874 31.556 29.700 -0.030 0.000 1.119 46 E HN 0.356 nan 8.360 nan 0.000 0.393 47 F N -0.341 119.594 119.950 -0.024 0.000 2.615 47 F HA 0.609 5.077 4.527 -0.097 0.000 0.312 47 F C 0.504 176.276 175.800 -0.047 0.000 1.119 47 F CA -0.482 57.489 58.000 -0.047 0.000 0.979 47 F CB 0.543 39.500 39.000 -0.072 0.000 1.266 47 F HN 0.674 nan 8.300 nan 0.000 0.444 48 G N 2.359 111.140 108.800 -0.030 0.000 2.651 48 G HA2 -0.364 3.536 3.960 -0.099 0.000 0.315 48 G HA3 -0.364 3.536 3.960 -0.099 0.000 0.315 48 G C 0.140 174.820 174.900 -0.366 0.000 1.258 48 G CA 0.818 45.787 45.100 -0.219 0.000 1.002 48 G HN 1.095 nan 8.290 nan 0.000 0.551 49 H N 1.494 120.484 119.070 -0.134 0.000 2.487 49 H HA 0.442 4.936 4.556 -0.102 0.000 0.290 49 H C 1.055 176.262 175.328 -0.201 0.000 1.081 49 H CA 0.070 56.031 56.048 -0.146 0.000 1.116 49 H CB 0.390 30.088 29.762 -0.106 0.000 1.560 49 H HN 0.460 nan 8.280 nan 0.000 0.548 50 Q N 0.818 120.421 119.800 -0.328 0.000 2.572 50 Q HA 0.471 4.751 4.340 -0.099 0.000 0.284 50 Q C -0.647 174.934 176.000 -0.699 0.000 1.091 50 Q CA -1.172 54.374 55.803 -0.429 0.000 0.840 50 Q CB 2.661 31.157 28.738 -0.404 0.000 1.433 50 Q HN 0.227 nan 8.270 nan 0.000 0.471 51 K N -0.823 119.326 120.400 -0.419 0.000 2.548 51 K HA 0.626 4.887 4.320 -0.099 0.000 0.282 51 K C -1.571 175.125 176.600 0.160 0.000 1.006 51 K CA -0.770 55.397 56.287 -0.201 0.000 0.892 51 K CB 1.223 33.648 32.500 -0.125 0.000 1.499 51 K HN 0.478 nan 8.250 nan 0.000 0.433 52 I N 1.917 122.642 120.570 0.258 0.000 2.389 52 I HA 0.266 4.376 4.170 -0.099 0.000 0.288 52 I C -0.843 175.363 176.117 0.147 0.000 0.999 52 I CA -1.114 60.325 61.300 0.231 0.000 1.129 52 I CB 1.794 39.914 38.000 0.201 0.000 1.288 52 I HN 0.520 nan 8.210 nan 0.000 0.444 53 N N 6.935 125.728 118.700 0.155 0.000 2.529 53 N HA 0.474 5.154 4.740 -0.099 0.000 0.278 53 N C -0.849 174.750 175.510 0.148 0.000 1.146 53 N CA -0.162 52.995 53.050 0.178 0.000 0.980 53 N CB 1.435 40.051 38.487 0.216 0.000 1.124 53 N HN 0.410 nan 8.380 nan 0.000 0.458 54 L N 2.334 123.682 121.223 0.208 0.000 2.322 54 L HA 0.394 4.674 4.340 -0.099 0.000 0.281 54 L C 0.065 177.168 176.870 0.388 0.000 1.014 54 L CA -0.599 54.358 54.840 0.194 0.000 0.815 54 L CB 1.109 43.255 42.059 0.145 0.000 1.247 54 L HN 0.407 nan 8.230 nan 0.000 0.421 55 H N 2.043 121.181 119.070 0.113 0.000 2.469 55 H HA 0.265 4.759 4.556 -0.103 0.000 0.342 55 H C -0.855 174.478 175.328 0.010 0.000 1.115 55 H CA -0.794 55.283 56.048 0.049 0.000 1.204 55 H CB 2.634 32.385 29.762 -0.018 0.000 1.492 55 H HN 0.514 nan 8.280 nan 0.000 0.499 56 Q N 2.660 122.518 119.800 0.096 0.000 2.267 56 Q HA 0.148 4.428 4.340 -0.099 0.000 0.255 56 Q C -0.681 175.369 176.000 0.082 0.000 0.923 56 Q CA -0.974 54.882 55.803 0.089 0.000 0.925 56 Q CB 0.865 29.648 28.738 0.074 0.000 1.195 56 Q HN 0.423 nan 8.270 nan 0.000 0.417 57 L N 4.778 126.043 121.223 0.069 0.000 2.601 57 L HA 0.124 4.405 4.340 -0.099 0.000 0.277 57 L C 1.057 177.925 176.870 -0.003 0.000 1.219 57 L CA 2.432 57.287 54.840 0.026 0.000 0.915 57 L CB 0.038 42.111 42.059 0.023 0.000 1.160 57 L HN 0.945 nan 8.230 nan 0.000 0.494 58 G N 3.319 112.046 108.800 -0.121 0.000 2.175 58 G HA2 -0.240 3.661 3.960 -0.099 0.000 0.244 58 G HA3 -0.240 3.661 3.960 -0.099 0.000 0.244 58 G C 0.472 174.952 174.900 -0.699 0.000 0.982 58 G CA 0.291 45.191 45.100 -0.334 0.000 0.641 58 G HN 0.828 nan 8.290 nan 0.000 0.527 59 H N 0.741 119.700 119.070 -0.185 0.000 2.901 59 H HA 0.281 4.777 4.556 -0.101 0.000 0.227 59 H C 0.049 174.977 175.328 -0.667 0.000 1.390 59 H CA -0.230 55.627 56.048 -0.319 0.000 1.120 59 H CB 0.385 30.002 29.762 -0.241 0.000 2.131 59 H HN 0.550 nan 8.280 nan 0.000 0.549 60 E N 0.664 120.592 120.200 -0.453 0.000 2.349 60 E HA 0.349 4.639 4.350 -0.099 0.000 0.262 60 E C -0.576 175.598 176.600 -0.711 0.000 1.088 60 E CA -0.230 55.861 56.400 -0.516 0.000 0.899 60 E CB 1.161 30.804 29.700 -0.096 0.000 1.044 60 E HN 0.138 nan 8.360 nan 0.000 0.420 61 F N 0.725 120.498 119.950 -0.295 0.000 2.480 61 F HA 0.310 4.775 4.527 -0.104 0.000 0.329 61 F C 0.687 176.508 175.800 0.035 0.000 1.091 61 F CA -1.070 56.825 58.000 -0.176 0.000 0.972 61 F CB 1.285 40.098 39.000 -0.312 0.000 1.150 61 F HN 0.149 nan 8.300 nan 0.000 0.467 62 E N 2.612 122.939 120.200 0.212 0.000 2.231 62 E HA 0.379 4.669 4.350 -0.099 0.000 0.277 62 E C -2.121 174.567 176.600 0.147 0.000 0.999 62 E CA -1.640 54.850 56.400 0.150 0.000 0.827 62 E CB 0.997 30.754 29.700 0.095 0.000 1.101 62 E HN 0.371 nan 8.360 nan 0.000 0.393 63 P HA 0.315 nan 4.420 nan 0.000 0.278 63 P C -0.615 176.773 177.300 0.147 0.000 1.258 63 P CA -0.462 62.704 63.100 0.111 0.000 0.811 63 P CB 0.942 32.690 31.700 0.081 0.000 1.063 64 K N -0.989 119.481 120.400 0.116 0.000 2.430 64 K HA 0.795 5.055 4.320 -0.099 0.000 0.268 64 K C -0.779 175.859 176.600 0.064 0.000 1.043 64 K CA -1.276 55.082 56.287 0.118 0.000 0.899 64 K CB 0.818 33.408 32.500 0.150 0.000 1.472 64 K HN 0.356 nan 8.250 nan 0.000 0.451 65 A N 0.771 123.617 122.820 0.043 0.000 2.555 65 A HA -0.062 4.199 4.320 -0.099 0.000 0.233 65 A C 1.148 178.746 177.584 0.023 0.000 1.060 65 A CA 0.353 52.404 52.037 0.023 0.000 0.759 65 A CB 0.242 19.248 19.000 0.010 0.000 0.995 65 A HN 0.892 nan 8.150 nan 0.000 0.506 66 Q N 0.926 120.736 119.800 0.016 0.000 2.084 66 Q HA -0.156 4.124 4.340 -0.099 0.000 0.202 66 Q C -0.281 175.724 176.000 0.009 0.000 0.978 66 Q CA 1.617 57.428 55.803 0.013 0.000 0.844 66 Q CB -0.028 28.715 28.738 0.009 0.000 0.898 66 Q HN 0.788 nan 8.270 nan 0.000 0.426 67 N N 0.747 119.451 118.700 0.007 0.000 2.904 67 N HA 0.197 4.877 4.740 -0.099 0.000 0.257 67 N C -1.434 174.078 175.510 0.004 0.000 1.363 67 N CA -0.146 52.906 53.050 0.003 0.000 0.856 67 N CB 1.664 40.152 38.487 0.001 0.000 1.166 67 N HN -0.051 nan 8.380 nan 0.000 0.499 68 V N 1.677 121.595 119.914 0.006 0.000 2.694 68 V HA 0.061 4.121 4.120 -0.099 0.000 0.306 68 V C 0.659 176.755 176.094 0.003 0.000 1.054 68 V CA 0.445 62.749 62.300 0.007 0.000 1.161 68 V CB 0.251 32.082 31.823 0.013 0.000 0.916 68 V HN 0.493 nan 8.190 nan 0.000 0.490 69 R N 3.002 123.504 120.500 0.003 0.000 2.518 69 R HA 0.362 4.642 4.340 -0.099 0.000 0.287 69 R C -0.328 175.975 176.300 0.006 0.000 1.135 69 R CA -0.171 55.931 56.100 0.003 0.000 0.967 69 R CB 1.456 31.756 30.300 0.000 0.000 1.212 69 R HN 0.861 nan 8.270 nan 0.000 0.422 70 T N 0.925 115.484 114.554 0.008 0.000 2.930 70 T HA 0.403 4.694 4.350 -0.099 0.000 0.306 70 T C 1.125 175.830 174.700 0.009 0.000 1.045 70 T CA 0.453 62.561 62.100 0.013 0.000 1.134 70 T CB 1.222 70.099 68.868 0.015 0.000 0.961 70 T HN 1.182 nan 8.240 nan 0.000 0.545 71 G N 1.839 110.646 108.800 0.012 0.000 2.153 71 G HA2 -0.308 3.593 3.960 -0.099 0.000 0.252 71 G HA3 -0.308 3.593 3.960 -0.099 0.000 0.252 71 G C 0.683 175.585 174.900 0.003 0.000 0.994 71 G CA 0.585 45.690 45.100 0.007 0.000 0.698 71 G HN 1.715 nan 8.290 nan 0.000 0.521 72 S N -1.559 114.143 115.700 0.004 0.000 2.540 72 S HA 0.722 5.132 4.470 -0.099 0.000 0.218 72 S C 1.099 175.697 174.600 -0.003 0.000 0.977 72 S CA 0.999 59.198 58.200 -0.001 0.000 0.918 72 S CB 0.789 63.988 63.200 -0.002 0.000 0.806 72 S HN 1.776 nan 8.310 nan 0.000 0.496 73 A N 1.317 124.138 122.820 0.002 0.000 2.282 73 A HA 0.681 4.942 4.320 -0.099 0.000 0.319 73 A C -0.554 177.022 177.584 -0.014 0.000 1.121 73 A CA -0.474 51.562 52.037 -0.003 0.000 0.836 73 A CB 0.758 19.766 19.000 0.014 0.000 1.146 73 A HN 0.274 nan 8.150 nan 0.000 0.494 74 D N 1.317 121.694 120.400 -0.037 0.000 2.375 74 D HA 0.456 5.036 4.640 -0.099 0.000 0.241 74 D C -1.526 174.708 176.300 -0.110 0.000 1.361 74 D CA -0.028 53.939 54.000 -0.054 0.000 0.995 74 D CB 0.384 41.163 40.800 -0.037 0.000 1.312 74 D HN 0.411 nan 8.370 nan 0.000 0.576 75 L N 1.910 123.023 121.223 -0.183 0.000 2.381 75 L HA 0.601 4.882 4.340 -0.099 0.000 0.268 75 L C -0.326 176.225 176.870 -0.532 0.000 0.997 75 L CA -1.113 53.497 54.840 -0.383 0.000 0.818 75 L CB 2.434 44.198 42.059 -0.492 0.000 1.310 75 L HN 0.398 nan 8.230 nan 0.000 0.416 76 C N 3.134 122.082 119.300 -0.587 0.000 2.301 76 C HA 0.671 5.071 4.460 -0.099 0.000 0.323 76 C C -0.573 174.084 174.990 -0.556 0.000 1.265 76 C CA -0.580 58.143 59.018 -0.490 0.000 1.503 76 C CB -0.491 27.081 27.740 -0.280 0.000 2.195 76 C HN 0.613 nan 8.230 nan 0.000 0.477 77 F N 6.428 126.274 119.950 -0.173 0.000 2.469 77 F HA 0.607 5.071 4.527 -0.105 0.000 0.332 77 F C 0.497 176.233 175.800 -0.108 0.000 1.103 77 F CA -0.996 56.918 58.000 -0.144 0.000 0.979 77 F CB 1.070 39.948 39.000 -0.203 0.000 1.137 77 F HN 0.275 nan 8.300 nan 0.000 0.463 78 I N 1.888 122.554 120.570 0.161 0.000 2.428 78 I HA 0.227 4.338 4.170 -0.099 0.000 0.289 78 I C 0.345 176.528 176.117 0.111 0.000 1.019 78 I CA -0.042 61.328 61.300 0.118 0.000 1.351 78 I CB 1.303 39.413 38.000 0.184 0.000 1.412 78 I HN 0.520 nan 8.210 nan 0.000 0.513 79 T N 3.215 117.818 114.554 0.081 0.000 2.912 79 T HA 0.318 4.609 4.350 -0.099 0.000 0.288 79 T C 0.409 175.151 174.700 0.070 0.000 1.030 79 T CA -0.614 61.526 62.100 0.067 0.000 1.020 79 T CB 1.113 70.017 68.868 0.061 0.000 1.056 79 T HN 0.670 nan 8.240 nan 0.000 0.480 80 D N 2.841 123.271 120.400 0.050 0.000 2.340 80 D HA 0.157 4.737 4.640 -0.099 0.000 0.217 80 D C 0.531 176.850 176.300 0.031 0.000 1.081 80 D CA -0.088 53.939 54.000 0.046 0.000 0.842 80 D CB -0.349 40.472 40.800 0.035 0.000 0.934 80 D HN 0.479 nan 8.370 nan 0.000 0.511 81 I N 1.174 121.759 120.570 0.025 0.000 2.519 81 I HA 0.018 4.129 4.170 -0.099 0.000 0.287 81 I C 0.847 176.985 176.117 0.035 0.000 1.047 81 I CA -0.649 60.660 61.300 0.015 0.000 1.381 81 I CB 0.828 38.823 38.000 -0.009 0.000 1.417 81 I HN -0.023 nan 8.210 nan 0.000 0.540 82 D N 4.720 125.134 120.400 0.025 0.000 2.533 82 D HA -0.094 4.486 4.640 -0.099 0.000 0.236 82 D C 0.876 177.200 176.300 0.041 0.000 1.137 82 D CA -0.011 54.007 54.000 0.029 0.000 0.867 82 D CB 0.999 41.808 40.800 0.016 0.000 1.170 82 D HN 0.396 nan 8.370 nan 0.000 0.474 83 L N 4.498 125.755 121.223 0.057 0.000 2.083 83 L HA -0.239 4.042 4.340 -0.099 0.000 0.209 83 L C 2.643 179.516 176.870 0.006 0.000 1.083 83 L CA 2.147 57.041 54.840 0.090 0.000 0.752 83 L CB -0.625 41.504 42.059 0.117 0.000 0.899 83 L HN 0.609 nan 8.230 nan 0.000 0.433 84 S N -1.716 113.974 115.700 -0.018 0.000 2.382 84 S HA -0.186 4.224 4.470 -0.099 0.000 0.228 84 S C 1.708 176.268 174.600 -0.067 0.000 1.027 84 S CA 1.196 59.358 58.200 -0.063 0.000 0.991 84 S CB -0.713 62.464 63.200 -0.038 0.000 0.823 84 S HN 0.458 nan 8.310 nan 0.000 0.469 85 D N 2.818 123.203 120.400 -0.026 0.000 2.117 85 D HA 0.227 4.807 4.640 -0.099 0.000 0.197 85 D C 1.350 177.654 176.300 0.006 0.000 0.987 85 D CA 1.178 55.173 54.000 -0.008 0.000 0.829 85 D CB -0.786 40.016 40.800 0.002 0.000 0.961 85 D HN 0.627 nan 8.370 nan 0.000 0.460 89 Y N 2.041 122.267 120.300 -0.123 0.000 2.145 89 Y HA -0.176 4.315 4.550 -0.099 0.000 0.286 89 Y C 2.009 177.825 175.900 -0.140 0.000 1.145 89 Y CA 2.375 60.411 58.100 -0.107 0.000 1.148 89 Y CB -0.141 38.273 38.460 -0.076 0.000 0.981 89 Y HN 0.001 nan 8.280 nan 0.000 0.507 90 V N 0.775 120.668 119.914 -0.035 0.000 2.295 90 V HA -0.306 3.755 4.120 -0.099 0.000 0.246 90 V C 2.220 178.146 176.094 -0.280 0.000 1.049 90 V CA 2.349 64.529 62.300 -0.199 0.000 1.024 90 V CB -0.652 31.084 31.823 -0.145 0.000 0.648 90 V HN 0.438 nan 8.190 nan 0.000 0.447 91 E N 0.248 120.322 120.200 -0.210 0.000 2.118 91 E HA -0.236 4.055 4.350 -0.099 0.000 0.195 91 E C 1.937 178.423 176.600 -0.190 0.000 0.992 91 E CA 1.333 57.631 56.400 -0.170 0.000 0.804 91 E CB -0.249 29.372 29.700 -0.132 0.000 0.741 91 E HN 0.559 nan 8.360 nan 0.000 0.458 92 N N 0.642 119.198 118.700 -0.239 0.000 2.520 92 N HA -0.103 4.578 4.740 -0.099 0.000 0.185 92 N C 1.202 176.532 175.510 -0.299 0.000 1.068 92 N CA 0.691 53.591 53.050 -0.250 0.000 0.911 92 N CB 0.074 38.402 38.487 -0.266 0.000 0.961 92 N HN 0.166 nan 8.380 nan 0.000 0.446 93 Q N -0.786 118.795 119.800 -0.366 0.000 2.360 93 Q HA 0.246 4.527 4.340 -0.099 0.000 0.202 93 Q C 0.968 176.848 176.000 -0.199 0.000 0.915 93 Q CA 0.285 55.894 55.803 -0.324 0.000 0.943 93 Q CB 0.157 28.642 28.738 -0.421 0.000 1.064 93 Q HN 0.355 nan 8.270 nan 0.000 0.511 94 G N 0.091 108.794 108.800 -0.162 0.000 2.141 94 G HA2 -0.230 3.671 3.960 -0.099 0.000 0.231 94 G HA3 -0.230 3.671 3.960 -0.099 0.000 0.231 94 G C 0.018 174.881 174.900 -0.062 0.000 0.984 94 G CA 0.137 45.182 45.100 -0.092 0.000 0.660 94 G HN 0.216 nan 8.290 nan 0.000 0.525 95 V N 1.086 120.939 119.914 -0.101 0.000 2.465 95 V HA 0.481 4.541 4.120 -0.099 0.000 0.279 95 V C 1.007 177.088 176.094 -0.022 0.000 1.045 95 V CA -0.656 61.609 62.300 -0.058 0.000 0.938 95 V CB 1.821 33.531 31.823 -0.189 0.000 0.986 95 V HN 0.220 nan 8.190 nan 0.000 0.467 96 V N 7.186 127.134 119.914 0.057 0.000 2.427 96 V HA 0.260 4.320 4.120 -0.099 0.000 0.268 96 V C 0.481 176.674 176.094 0.166 0.000 1.046 96 V CA 0.132 62.483 62.300 0.084 0.000 0.970 96 V CB 0.599 32.472 31.823 0.083 0.000 1.001 96 V HN 0.595 nan 8.190 nan 0.000 0.476 100 G N 2.338 111.286 108.800 0.247 0.000 2.375 100 G HA2 0.154 4.054 3.960 -0.099 0.000 0.663 100 G HA3 0.154 4.054 3.960 -0.099 0.000 0.663 100 G C -3.003 171.976 174.900 0.132 0.000 1.391 100 G CA -0.757 44.490 45.100 0.244 0.000 0.949 100 G HN 0.408 nan 8.290 nan 0.000 0.646 101 P HA 0.577 nan 4.420 nan 0.000 0.281 101 P C -0.068 177.299 177.300 0.112 0.000 1.252 101 P CA -0.446 62.728 63.100 0.125 0.000 0.778 101 P CB 1.408 33.153 31.700 0.075 0.000 0.895 102 V N -0.462 119.529 119.914 0.128 0.000 2.876 102 V HA 0.537 4.597 4.120 -0.099 0.000 0.312 102 V C -0.305 175.834 176.094 0.075 0.000 1.085 102 V CA -1.219 61.146 62.300 0.109 0.000 0.945 102 V CB 2.160 34.075 31.823 0.153 0.000 1.017 102 V HN 0.284 nan 8.190 nan 0.000 0.428 103 K N 3.367 123.798 120.400 0.052 0.000 2.322 103 K HA 0.584 4.844 4.320 -0.099 0.000 0.283 103 K C -0.471 176.146 176.600 0.029 0.000 1.042 103 K CA -0.529 55.775 56.287 0.028 0.000 0.958 103 K CB 0.718 33.232 32.500 0.023 0.000 0.984 103 K HN 0.604 nan 8.250 nan 0.000 0.473 104 R N 0.810 121.311 120.500 0.001 0.000 2.885 104 R HA 0.397 4.677 4.340 -0.099 0.000 0.260 104 R C -0.694 175.593 176.300 -0.022 0.000 1.107 104 R CA -0.824 55.277 56.100 0.002 0.000 0.978 104 R CB 1.561 31.866 30.300 0.008 0.000 1.227 104 R HN 0.461 nan 8.270 nan 0.000 0.473 105 T N 0.754 115.302 114.554 -0.011 0.000 2.756 105 T HA 0.479 4.770 4.350 -0.099 0.000 0.290 105 T C 0.259 174.950 174.700 -0.014 0.000 0.985 105 T CA -0.551 61.548 62.100 -0.002 0.000 0.955 105 T CB 1.504 70.382 68.868 0.016 0.000 0.930 105 T HN 0.636 nan 8.240 nan 0.000 0.451 106 G N 0.976 109.769 108.800 -0.012 0.000 2.511 106 G HA2 0.547 4.448 3.960 -0.099 0.000 0.316 106 G HA3 0.547 4.448 3.960 -0.099 0.000 0.316 106 G C 1.133 176.118 174.900 0.141 0.000 1.210 106 G CA -0.389 44.728 45.100 0.027 0.000 0.969 106 G HN 0.756 nan 8.290 nan 0.000 0.492 107 A N -0.813 122.111 122.820 0.173 0.000 1.948 107 A HA -0.104 4.157 4.320 -0.099 0.000 0.220 107 A C 2.007 179.667 177.584 0.126 0.000 1.177 107 A CA 1.914 54.028 52.037 0.127 0.000 0.636 107 A CB -0.292 18.774 19.000 0.109 0.000 0.815 107 A HN 0.636 nan 8.150 nan 0.000 0.449 108 Q N -1.874 118.044 119.800 0.197 0.000 2.217 108 Q HA 0.422 4.703 4.340 -0.099 0.000 0.217 108 Q C 0.617 176.698 176.000 0.135 0.000 0.844 108 Q CA 0.224 56.064 55.803 0.061 0.000 0.957 108 Q CB 0.906 29.528 28.738 -0.194 0.000 1.127 108 Q HN 0.719 nan 8.270 nan 0.000 0.503 109 G N 0.931 109.894 108.800 0.272 0.000 2.320 109 G HA2 0.234 4.134 3.960 -0.099 0.000 0.274 109 G HA3 0.234 4.134 3.960 -0.099 0.000 0.274 109 G C -1.522 173.506 174.900 0.213 0.000 1.324 109 G CA -0.626 44.603 45.100 0.216 0.000 0.957 109 G HN 0.156 nan 8.290 nan 0.000 0.481 110 A N -0.034 122.868 122.820 0.138 0.000 2.511 110 A HA 0.618 4.879 4.320 -0.099 0.000 0.242 110 A C 0.618 178.169 177.584 -0.054 0.000 1.069 110 A CA 0.841 52.905 52.037 0.046 0.000 0.763 110 A CB -0.598 18.428 19.000 0.045 0.000 1.001 110 A HN 1.888 nan 8.150 nan 0.000 0.498 111 I N -1.276 119.194 120.570 -0.167 0.000 3.042 111 I HA 0.779 4.889 4.170 -0.099 0.000 0.310 111 I C -0.513 175.517 176.117 -0.145 0.000 1.117 111 I CA -0.732 60.386 61.300 -0.303 0.000 1.003 111 I CB 2.465 40.151 38.000 -0.523 0.000 1.228 111 I HN 0.376 nan 8.210 nan 0.000 0.443 112 T N 2.033 116.514 114.554 -0.122 0.000 2.807 112 T HA 0.563 4.854 4.350 -0.099 0.000 0.279 112 T C -0.383 174.288 174.700 -0.048 0.000 0.993 112 T CA -0.480 61.594 62.100 -0.043 0.000 0.970 112 T CB 1.544 70.414 68.868 0.003 0.000 0.950 112 T HN 0.669 nan 8.240 nan 0.000 0.441 113 S N 1.970 117.651 115.700 -0.031 0.000 2.599 113 S HA 0.873 5.283 4.470 -0.099 0.000 0.294 113 S C -1.034 173.573 174.600 0.011 0.000 1.094 113 S CA -0.907 57.210 58.200 -0.139 0.000 0.931 113 S CB 1.033 64.032 63.200 -0.334 0.000 1.093 113 S HN 0.697 nan 8.310 nan 0.000 0.488 114 F N -0.327 119.495 119.950 -0.214 0.000 2.620 114 F HA 0.873 5.342 4.527 -0.096 0.000 0.320 114 F C -1.840 173.828 175.800 -0.221 0.000 1.069 114 F CA -1.254 56.703 58.000 -0.073 0.000 0.953 114 F CB 0.867 39.915 39.000 0.080 0.000 1.322 114 F HN 0.467 nan 8.300 nan 0.000 0.479 115 Y N 1.547 121.977 120.300 0.217 0.000 2.512 115 Y HA 0.721 5.211 4.550 -0.100 0.000 0.348 115 Y C -0.727 175.321 175.900 0.246 0.000 0.990 115 Y CA -1.199 56.913 58.100 0.020 0.000 1.033 115 Y CB 2.172 40.633 38.460 0.002 0.000 1.259 115 Y HN 0.748 nan 8.280 nan 0.000 0.461 116 F N -1.521 118.566 119.950 0.227 0.000 2.779 116 F HA 0.793 5.261 4.527 -0.098 0.000 0.316 116 F C -1.514 174.375 175.800 0.148 0.000 1.164 116 F CA -1.785 56.334 58.000 0.198 0.000 0.924 116 F CB 1.435 40.571 39.000 0.227 0.000 1.348 116 F HN 0.229 nan 8.300 nan 0.000 0.467 117 R N 0.999 121.698 120.500 0.331 0.000 2.664 117 R HA 0.381 4.661 4.340 -0.099 0.000 0.286 117 R C -1.079 175.286 176.300 0.108 0.000 0.967 117 R CA -0.945 55.234 56.100 0.132 0.000 0.933 117 R CB 1.677 32.018 30.300 0.068 0.000 1.146 117 R HN 0.833 nan 8.270 nan 0.000 0.468 118 D N 2.121 122.451 120.400 -0.116 0.000 2.451 118 D HA 0.134 4.715 4.640 -0.099 0.000 0.259 118 D C -1.798 174.204 176.300 -0.497 0.000 1.201 118 D CA -1.992 51.641 54.000 -0.612 0.000 1.028 118 D CB 0.293 40.859 40.800 -0.390 0.000 1.095 118 D HN 0.099 nan 8.370 nan 0.000 0.539 119 P HA -0.005 nan 4.420 nan 0.000 0.225 119 P C -0.119 177.108 177.300 -0.121 0.000 1.148 119 P CA 1.105 64.033 63.100 -0.286 0.000 0.779 119 P CB 0.148 31.721 31.700 -0.213 0.000 0.780 120 D N -2.433 117.915 120.400 -0.087 0.000 2.349 120 D HA 0.239 4.819 4.640 -0.099 0.000 0.214 120 D C 1.378 177.664 176.300 -0.024 0.000 1.063 120 D CA 0.640 54.623 54.000 -0.028 0.000 0.847 120 D CB -0.150 40.654 40.800 0.006 0.000 0.933 120 D HN 0.044 nan 8.370 nan 0.000 0.513 121 G N 0.611 109.387 108.800 -0.041 0.000 2.175 121 G HA2 -0.272 3.629 3.960 -0.099 0.000 0.244 121 G HA3 -0.272 3.629 3.960 -0.099 0.000 0.244 121 G C 0.060 174.954 174.900 -0.010 0.000 0.982 121 G CA -0.560 44.527 45.100 -0.021 0.000 0.641 121 G HN 0.195 nan 8.290 nan 0.000 0.527 122 N N 0.186 118.885 118.700 -0.002 0.000 2.407 122 N HA 0.232 4.912 4.740 -0.099 0.000 0.250 122 N C 0.171 175.680 175.510 -0.003 0.000 1.236 122 N CA 0.086 53.145 53.050 0.015 0.000 0.879 122 N CB 1.132 39.657 38.487 0.064 0.000 1.088 122 N HN 0.358 nan 8.380 nan 0.000 0.450 123 L N 4.031 125.245 121.223 -0.015 0.000 2.281 123 L HA 0.338 4.619 4.340 -0.099 0.000 0.285 123 L C -0.668 176.146 176.870 -0.093 0.000 1.074 123 L CA -0.131 54.689 54.840 -0.035 0.000 0.817 123 L CB 0.274 42.329 42.059 -0.007 0.000 1.168 123 L HN 0.327 nan 8.230 nan 0.000 0.434 124 I N 4.950 125.373 120.570 -0.246 0.000 2.378 124 I HA 0.374 4.484 4.170 -0.099 0.000 0.291 124 I C -0.075 175.688 176.117 -0.589 0.000 0.992 124 I CA -0.344 60.703 61.300 -0.422 0.000 1.154 124 I CB 1.403 39.023 38.000 -0.633 0.000 1.315 124 I HN 0.661 nan 8.210 nan 0.000 0.448 125 E N 6.012 125.923 120.200 -0.482 0.000 2.129 125 E HA 0.516 4.806 4.350 -0.099 0.000 0.268 125 E C -1.607 174.658 176.600 -0.558 0.000 0.900 125 E CA -0.469 55.522 56.400 -0.681 0.000 0.755 125 E CB 1.859 31.202 29.700 -0.594 0.000 1.117 125 E HN 0.369 nan 8.360 nan 0.000 0.410 126 V N 3.614 123.088 119.914 -0.734 0.000 2.435 126 V HA 0.452 4.512 4.120 -0.099 0.000 0.290 126 V C -0.337 175.495 176.094 -0.436 0.000 1.030 126 V CA -0.364 61.615 62.300 -0.534 0.000 0.881 126 V CB 1.632 33.049 31.823 -0.677 0.000 0.983 126 V HN 0.683 nan 8.190 nan 0.000 0.445 127 S N 2.304 117.883 115.700 -0.201 0.000 2.618 127 S HA 0.734 5.144 4.470 -0.099 0.000 0.277 127 S C -0.491 174.062 174.600 -0.077 0.000 1.138 127 S CA -0.658 57.448 58.200 -0.157 0.000 0.844 127 S CB 2.252 65.307 63.200 -0.241 0.000 1.127 127 S HN 0.793 nan 8.310 nan 0.000 0.474 128 T N -0.036 114.463 114.554 -0.092 0.000 2.900 128 T HA 0.551 4.841 4.350 -0.099 0.000 0.295 128 T C -0.791 173.827 174.700 -0.136 0.000 1.044 128 T CA -0.382 61.697 62.100 -0.037 0.000 0.995 128 T CB 0.710 69.599 68.868 0.034 0.000 1.072 128 T HN 0.531 nan 8.240 nan 0.000 0.473 129 Y N 1.768 122.082 120.300 0.024 0.000 2.490 129 Y HA 0.316 4.805 4.550 -0.101 0.000 0.281 129 Y C 1.689 177.602 175.900 0.022 0.000 1.174 129 Y CA -0.133 57.980 58.100 0.021 0.000 1.295 129 Y CB 0.413 38.884 38.460 0.018 0.000 1.062 129 Y HN 0.445 nan 8.280 nan 0.000 0.522 130 S N 1.632 117.408 115.700 0.126 0.000 2.498 130 S HA -0.037 4.374 4.470 -0.099 0.000 0.281 130 S C 0.374 175.011 174.600 0.062 0.000 1.265 130 S CA -0.417 57.835 58.200 0.086 0.000 1.071 130 S CB 0.009 63.248 63.200 0.064 0.000 0.894 130 S HN 0.358 nan 8.310 nan 0.000 0.491 131 N N 0.000 118.736 118.700 0.061 0.000 1.763 131 N HA 0.000 4.680 4.740 -0.099 0.000 0.220 131 N CA 0.000 53.078 53.050 0.047 0.000 0.885 131 N CB 0.000 38.515 38.487 0.047 0.000 1.341 131 N HN 0.000 nan 8.380 nan 0.000 0.667