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 3nj0_1_C DATA FIRST_RESID 9 DATA SEQUENCE GLTDEEQKTL EPVIKTYHQF EPDPTTCTSL ITQRIHAPAS VVWPLIRRFD DATA SEQUENCE NPERYKHFVK RCRLISGDGD VGSVREVTVI SGLPASTSTE RLEFVDDDHR DATA SEQUENCE VLSFRVVGXX HRLKNYKSVT SVNEFLNQDS GKVYTVVLES YTVDIPEGNT DATA SEQUENCE EEDTKMFVDT VVKLNLQKLG VAATSAPMH 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 9 G C 0.000 174.886 174.900 -0.023 0.000 0.946 9 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 10 L N 0.655 121.862 121.223 -0.026 0.000 2.322 10 L HA 0.807 5.147 4.340 -0.001 0.000 0.252 10 L C 0.627 177.471 176.870 -0.043 0.000 1.055 10 L CA -1.271 53.542 54.840 -0.045 0.000 0.849 10 L CB 2.550 44.588 42.059 -0.035 0.000 1.446 10 L HN 0.542 nan 8.230 nan 0.000 0.416 11 T N -4.761 109.758 114.554 -0.059 0.000 2.943 11 T HA 0.245 4.594 4.350 -0.001 0.000 0.284 11 T C 0.300 174.988 174.700 -0.020 0.000 1.015 11 T CA -0.749 61.327 62.100 -0.039 0.000 1.042 11 T CB 1.507 70.347 68.868 -0.046 0.000 1.055 11 T HN 0.493 nan 8.240 nan 0.000 0.500 12 D N 1.020 121.418 120.400 -0.004 0.000 2.144 12 D HA -0.100 4.540 4.640 -0.001 0.000 0.199 12 D C 1.711 178.024 176.300 0.021 0.000 0.984 12 D CA 1.271 55.276 54.000 0.009 0.000 0.834 12 D CB -0.023 40.783 40.800 0.011 0.000 0.955 12 D HN 0.688 nan 8.370 nan 0.000 0.465 13 E N 1.000 121.214 120.200 0.023 0.000 2.077 13 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 13 E C 2.024 178.669 176.600 0.075 0.000 0.989 13 E CA 0.796 57.228 56.400 0.052 0.000 0.800 13 E CB -0.088 29.648 29.700 0.060 0.000 0.746 13 E HN 0.398 nan 8.360 nan 0.000 0.452 14 E N 0.162 120.360 120.200 -0.004 0.000 2.051 14 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 14 E C 2.161 178.808 176.600 0.078 0.000 0.991 14 E CA 0.852 57.220 56.400 -0.053 0.000 0.799 14 E CB -0.032 29.511 29.700 -0.262 0.000 0.748 14 E HN 0.194 nan 8.360 nan 0.000 0.449 15 Q N 0.811 120.633 119.800 0.037 0.000 2.045 15 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 15 Q C 2.198 178.239 176.000 0.068 0.000 0.991 15 Q CA 1.520 57.351 55.803 0.048 0.000 0.851 15 Q CB -0.216 28.537 28.738 0.024 0.000 0.911 15 Q HN 0.142 nan 8.270 nan 0.000 0.418 16 K N -0.490 119.950 120.400 0.066 0.000 2.063 16 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 16 K C 1.893 178.543 176.600 0.083 0.000 1.048 16 K CA 1.776 58.101 56.287 0.063 0.000 0.928 16 K CB 0.054 32.588 32.500 0.056 0.000 0.713 16 K HN 0.184 nan 8.250 nan 0.000 0.442 17 T N 1.055 115.690 114.554 0.134 0.000 2.985 17 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 17 T C 1.588 176.369 174.700 0.135 0.000 1.076 17 T CA 0.770 62.958 62.100 0.147 0.000 1.135 17 T CB 0.074 69.100 68.868 0.263 0.000 0.890 17 T HN 0.168 nan 8.240 nan 0.000 0.480 18 L N 0.381 121.704 121.223 0.167 0.000 2.567 18 L HA 0.194 4.534 4.340 -0.001 0.000 0.225 18 L C 2.598 179.529 176.870 0.103 0.000 1.119 18 L CA 0.232 55.162 54.840 0.151 0.000 0.871 18 L CB -0.270 41.899 42.059 0.183 0.000 1.036 18 L HN 0.068 nan 8.230 nan 0.000 0.459 19 E N 1.135 121.380 120.200 0.075 0.000 2.049 19 E HA -0.203 4.147 4.350 -0.001 0.000 0.198 19 E C -0.356 176.264 176.600 0.034 0.000 1.007 19 E CA 1.731 58.160 56.400 0.048 0.000 0.809 19 E CB -1.134 28.585 29.700 0.033 0.000 0.749 19 E HN 0.352 nan 8.360 nan 0.000 0.450 20 P HA -0.115 nan 4.420 nan 0.000 0.215 20 P C 1.774 179.070 177.300 -0.006 0.000 1.153 20 P CA 1.005 64.100 63.100 -0.008 0.000 0.853 20 P CB -0.041 31.655 31.700 -0.007 0.000 0.788 21 V N -0.299 119.659 119.914 0.074 0.000 2.295 21 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 21 V C 2.394 178.624 176.094 0.228 0.000 1.049 21 V CA 1.666 64.076 62.300 0.184 0.000 1.024 21 V CB -1.159 30.808 31.823 0.240 0.000 0.648 21 V HN 0.050 nan 8.190 nan 0.000 0.447 22 I N -0.520 120.170 120.570 0.200 0.000 2.226 22 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 22 I C 2.599 178.754 176.117 0.064 0.000 1.100 22 I CA 1.230 62.658 61.300 0.213 0.000 1.374 22 I CB -0.455 37.611 38.000 0.111 0.000 1.057 22 I HN 0.213 nan 8.210 nan 0.000 0.413 23 K N 0.416 120.807 120.400 -0.014 0.000 2.097 23 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 23 K C 2.114 178.596 176.600 -0.197 0.000 1.049 23 K CA 1.542 57.775 56.287 -0.089 0.000 0.933 23 K CB -0.749 31.701 32.500 -0.083 0.000 0.717 23 K HN 0.319 nan 8.250 nan 0.000 0.442 24 T N -0.125 114.248 114.554 -0.301 0.000 2.851 24 T HA -0.036 4.313 4.350 -0.001 0.000 0.262 24 T C 1.356 175.613 174.700 -0.739 0.000 1.043 24 T CA 1.145 62.877 62.100 -0.614 0.000 1.140 24 T CB -0.121 68.173 68.868 -0.956 0.000 0.872 24 T HN 0.171 nan 8.240 nan 0.000 0.446 25 Y N -0.757 119.362 120.300 -0.301 0.000 2.467 25 Y HA 0.294 4.843 4.550 -0.001 0.000 0.259 25 Y C 1.565 177.082 175.900 -0.639 0.000 1.084 25 Y CA -0.140 57.658 58.100 -0.503 0.000 1.275 25 Y CB 0.398 38.505 38.460 -0.588 0.000 1.208 25 Y HN 0.260 nan 8.280 nan 0.000 0.511 26 H N 0.411 119.427 119.070 -0.091 0.000 2.472 26 H HA 0.298 4.854 4.556 -0.001 0.000 0.287 26 H C -0.353 174.842 175.328 -0.223 0.000 1.112 26 H CA -0.011 55.948 56.048 -0.149 0.000 1.021 26 H CB 0.347 30.102 29.762 -0.012 0.000 1.635 26 H HN 0.192 nan 8.280 nan 0.000 0.559 27 Q N 0.641 120.286 119.800 -0.260 0.000 2.278 27 Q HA 0.313 4.653 4.340 -0.001 0.000 0.257 27 Q C -0.475 175.303 176.000 -0.369 0.000 0.928 27 Q CA -0.306 55.371 55.803 -0.211 0.000 0.932 27 Q CB 1.589 30.225 28.738 -0.169 0.000 1.221 27 Q HN 0.130 nan 8.270 nan 0.000 0.434 28 F N 0.254 120.175 119.950 -0.048 0.000 2.594 28 F HA 0.319 4.846 4.527 -0.001 0.000 0.335 28 F C 0.490 176.258 175.800 -0.053 0.000 1.058 28 F CA -0.988 56.976 58.000 -0.060 0.000 0.981 28 F CB 1.362 40.315 39.000 -0.078 0.000 1.289 28 F HN 0.348 nan 8.300 nan 0.000 0.490 29 E N 1.845 122.175 120.200 0.217 0.000 2.227 29 E HA 0.338 4.687 4.350 -0.001 0.000 0.282 29 E C -2.366 174.270 176.600 0.060 0.000 1.015 29 E CA -1.837 54.618 56.400 0.092 0.000 0.823 29 E CB 0.361 30.103 29.700 0.070 0.000 1.081 29 E HN 0.173 nan 8.360 nan 0.000 0.396 30 P HA 0.083 nan 4.420 nan 0.000 0.269 30 P C -0.917 176.388 177.300 0.009 0.000 1.215 30 P CA 0.193 63.302 63.100 0.015 0.000 0.780 30 P CB 0.488 32.195 31.700 0.010 0.000 0.898 31 D N 1.518 121.919 120.400 0.001 0.000 2.530 31 D HA 0.051 4.691 4.640 -0.001 0.000 0.193 31 D C -2.384 173.916 176.300 -0.000 0.000 1.243 31 D CA -1.154 52.847 54.000 0.001 0.000 0.803 31 D CB 1.227 42.027 40.800 -0.001 0.000 1.955 31 D HN 0.072 nan 8.370 nan 0.000 0.529 32 P HA -0.049 nan 4.420 nan 0.000 0.230 32 P C 1.059 178.364 177.300 0.007 0.000 1.158 32 P CA 0.885 63.988 63.100 0.005 0.000 0.769 32 P CB 0.095 31.799 31.700 0.006 0.000 0.807 33 T N -3.868 110.690 114.554 0.007 0.000 3.057 33 T HA 0.055 4.405 4.350 -0.001 0.000 0.254 33 T C 0.980 175.686 174.700 0.011 0.000 1.094 33 T CA 0.546 62.652 62.100 0.010 0.000 1.088 33 T CB -0.779 68.096 68.868 0.011 0.000 0.934 33 T HN 0.231 nan 8.240 nan 0.000 0.497 34 T N -0.923 113.632 114.554 0.001 0.000 2.927 34 T HA 0.625 4.974 4.350 -0.001 0.000 0.286 34 T C -0.725 173.969 174.700 -0.010 0.000 1.040 34 T CA -0.962 61.133 62.100 -0.008 0.000 1.010 34 T CB 1.524 70.366 68.868 -0.043 0.000 1.177 34 T HN 0.342 nan 8.240 nan 0.000 0.546 35 C N 2.699 121.994 119.300 -0.008 0.000 2.431 35 C HA 0.892 5.351 4.460 -0.001 0.000 0.321 35 C C -0.018 174.914 174.990 -0.098 0.000 1.202 35 C CA 0.238 59.259 59.018 0.004 0.000 1.398 35 C CB 0.072 27.875 27.740 0.105 0.000 2.047 35 C HN 1.328 nan 8.230 nan 0.000 0.465 36 T N 2.286 116.716 114.554 -0.206 0.000 2.906 36 T HA 0.846 5.195 4.350 -0.001 0.000 0.295 36 T C -0.628 173.775 174.700 -0.495 0.000 1.075 36 T CA -0.464 61.364 62.100 -0.454 0.000 1.005 36 T CB 1.810 70.497 68.868 -0.303 0.000 1.136 36 T HN 1.145 nan 8.240 nan 0.000 0.498 37 S N 0.434 115.685 115.700 -0.748 0.000 2.552 37 S HA 0.617 5.087 4.470 -0.001 0.000 0.272 37 S C -2.316 172.104 174.600 -0.300 0.000 1.150 37 S CA -0.803 57.103 58.200 -0.490 0.000 0.849 37 S CB 1.498 64.387 63.200 -0.518 0.000 1.113 37 S HN 1.042 nan 8.310 nan 0.000 0.458 38 L N 4.641 125.806 121.223 -0.097 0.000 2.349 38 L HA 0.714 5.054 4.340 -0.001 0.000 0.278 38 L C -1.436 175.445 176.870 0.017 0.000 0.996 38 L CA -0.422 54.404 54.840 -0.024 0.000 0.825 38 L CB 1.159 43.198 42.059 -0.034 0.000 1.243 38 L HN 0.595 nan 8.230 nan 0.000 0.412 39 I N 3.627 124.236 120.570 0.066 0.000 2.460 39 I HA 0.563 4.732 4.170 -0.001 0.000 0.298 39 I C 0.415 176.563 176.117 0.052 0.000 0.989 39 I CA -0.280 61.071 61.300 0.086 0.000 1.173 39 I CB 1.801 39.893 38.000 0.152 0.000 1.338 39 I HN 0.739 nan 8.210 nan 0.000 0.456 40 T N 2.586 117.167 114.554 0.045 0.000 2.916 40 T HA 0.732 5.081 4.350 -0.001 0.000 0.292 40 T C -0.791 173.936 174.700 0.046 0.000 1.055 40 T CA -0.725 61.395 62.100 0.034 0.000 1.009 40 T CB 2.671 71.547 68.868 0.015 0.000 1.118 40 T HN 0.455 nan 8.240 nan 0.000 0.497 41 Q N 0.846 120.675 119.800 0.048 0.000 2.280 41 Q HA 0.403 4.742 4.340 -0.001 0.000 0.259 41 Q C -1.286 174.734 176.000 0.034 0.000 0.964 41 Q CA -0.425 55.405 55.803 0.045 0.000 0.844 41 Q CB 1.852 30.629 28.738 0.064 0.000 1.334 41 Q HN 0.827 nan 8.270 nan 0.000 0.423 42 R N 4.288 124.785 120.500 -0.005 0.000 2.297 42 R HA 0.634 4.973 4.340 -0.001 0.000 0.308 42 R C -0.829 175.416 176.300 -0.092 0.000 1.029 42 R CA -0.230 55.840 56.100 -0.050 0.000 0.929 42 R CB 0.610 30.813 30.300 -0.161 0.000 1.046 42 R HN 0.743 nan 8.270 nan 0.000 0.461 43 I N 4.066 124.594 120.570 -0.070 0.000 2.466 43 I HA 0.192 4.362 4.170 -0.001 0.000 0.289 43 I C -0.156 175.915 176.117 -0.076 0.000 1.026 43 I CA -0.865 60.407 61.300 -0.047 0.000 1.078 43 I CB 1.971 39.993 38.000 0.037 0.000 1.249 43 I HN 0.577 nan 8.210 nan 0.000 0.429 44 H N 6.003 125.133 119.070 0.100 0.000 2.799 44 H HA 0.587 5.142 4.556 -0.001 0.000 0.225 44 H C -0.221 175.171 175.328 0.105 0.000 1.904 44 H CA -0.060 56.056 56.048 0.113 0.000 1.344 44 H CB 0.142 29.935 29.762 0.052 0.000 1.744 44 H HN 0.683 nan 8.280 nan 0.000 0.542 45 A N 2.368 125.291 122.820 0.173 0.000 2.612 45 A HA 0.513 4.832 4.320 -0.001 0.000 0.293 45 A C -2.921 174.727 177.584 0.106 0.000 1.075 45 A CA -1.635 50.477 52.037 0.126 0.000 0.680 45 A CB 1.590 20.647 19.000 0.096 0.000 1.279 45 A HN 0.060 nan 8.150 nan 0.000 0.411 46 P HA 0.353 nan 4.420 nan 0.000 0.272 46 P C 0.880 178.213 177.300 0.054 0.000 1.223 46 P CA 0.500 63.634 63.100 0.056 0.000 0.784 46 P CB 0.935 32.661 31.700 0.044 0.000 0.923 47 A N 2.197 125.036 122.820 0.031 0.000 2.019 47 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 47 A C 2.032 179.668 177.584 0.086 0.000 1.164 47 A CA 2.073 54.136 52.037 0.044 0.000 0.644 47 A CB -1.643 17.346 19.000 -0.017 0.000 0.805 47 A HN 0.614 nan 8.150 nan 0.000 0.449 48 S N -0.808 114.930 115.700 0.063 0.000 2.474 48 S HA -0.044 4.425 4.470 -0.001 0.000 0.235 48 S C 1.512 176.176 174.600 0.106 0.000 0.997 48 S CA 1.288 59.543 58.200 0.091 0.000 0.949 48 S CB -0.372 62.859 63.200 0.051 0.000 0.766 48 S HN 0.248 nan 8.310 nan 0.000 0.517 49 V N 0.803 120.767 119.914 0.083 0.000 2.685 49 V HA 0.058 4.178 4.120 -0.001 0.000 0.244 49 V C 2.520 178.650 176.094 0.060 0.000 1.054 49 V CA 0.826 63.166 62.300 0.066 0.000 1.076 49 V CB -0.242 31.614 31.823 0.055 0.000 0.725 49 V HN 0.408 nan 8.190 nan 0.000 0.467 50 V N -0.154 119.806 119.914 0.077 0.000 2.307 50 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 50 V C 2.138 178.274 176.094 0.070 0.000 1.045 50 V CA 2.373 64.706 62.300 0.054 0.000 1.024 50 V CB -0.687 31.179 31.823 0.072 0.000 0.651 50 V HN 0.791 nan 8.190 nan 0.000 0.449 51 W N 1.987 123.256 121.300 -0.052 0.000 2.338 51 W HA -0.153 4.506 4.660 -0.002 0.000 0.304 51 W C -0.575 175.915 176.519 -0.048 0.000 1.212 51 W CA 1.844 59.158 57.345 -0.052 0.000 1.264 51 W CB -1.476 27.960 29.460 -0.039 0.000 1.142 51 W HN 0.351 nan 8.180 nan 0.000 0.512 52 P HA -0.198 nan 4.420 nan 0.000 0.218 52 P C 1.896 179.031 177.300 -0.275 0.000 1.148 52 P CA 1.878 64.810 63.100 -0.281 0.000 0.822 52 P CB -0.408 31.246 31.700 -0.076 0.000 0.784 53 L N -1.547 119.548 121.223 -0.213 0.000 2.017 53 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 53 L C 2.397 179.105 176.870 -0.271 0.000 1.073 53 L CA 1.427 56.144 54.840 -0.205 0.000 0.745 53 L CB -0.746 41.194 42.059 -0.199 0.000 0.894 53 L HN -0.083 nan 8.230 nan 0.000 0.432 54 I N -0.664 119.658 120.570 -0.412 0.000 2.315 54 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 54 I C 2.703 178.618 176.117 -0.336 0.000 1.117 54 I CA 0.777 61.863 61.300 -0.356 0.000 1.404 54 I CB -0.129 37.693 38.000 -0.297 0.000 1.071 54 I HN 0.166 nan 8.210 nan 0.000 0.419 55 R N 1.568 121.662 120.500 -0.676 0.000 2.148 55 R HA -0.082 4.257 4.340 -0.001 0.000 0.223 55 R C 1.206 177.338 176.300 -0.279 0.000 1.088 55 R CA 0.689 56.367 56.100 -0.703 0.000 0.985 55 R CB -0.338 29.238 30.300 -1.207 0.000 0.880 55 R HN -0.015 nan 8.270 nan 0.000 0.451 56 R N 0.858 121.234 120.500 -0.207 0.000 2.605 56 R HA -0.004 4.336 4.340 -0.001 0.000 0.271 56 R C 0.331 176.621 176.300 -0.017 0.000 1.418 56 R CA -0.026 56.015 56.100 -0.097 0.000 1.102 56 R CB -1.166 29.059 30.300 -0.125 0.000 1.131 56 R HN 0.184 nan 8.270 nan 0.000 0.554 57 F N 2.214 122.086 119.950 -0.130 0.000 2.171 57 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 57 F C 1.414 177.143 175.800 -0.118 0.000 1.090 57 F CA 2.044 59.973 58.000 -0.118 0.000 1.293 57 F CB 0.161 39.106 39.000 -0.091 0.000 1.013 57 F HN 0.669 nan 8.300 nan 0.000 0.486 58 D N -1.575 118.774 120.400 -0.085 0.000 2.336 58 D HA -0.068 4.572 4.640 -0.001 0.000 0.229 58 D C 0.318 176.502 176.300 -0.194 0.000 1.061 58 D CA 0.335 54.235 54.000 -0.166 0.000 0.875 58 D CB -0.882 39.881 40.800 -0.062 0.000 0.904 58 D HN 0.194 nan 8.370 nan 0.000 0.525 59 N N 0.311 118.889 118.700 -0.202 0.000 2.646 59 N HA 0.157 4.896 4.740 -0.001 0.000 0.303 59 N C -2.015 173.377 175.510 -0.197 0.000 1.921 59 N CA -1.572 51.361 53.050 -0.195 0.000 0.872 59 N CB 0.987 39.354 38.487 -0.200 0.000 1.327 59 N HN -0.078 nan 8.380 nan 0.000 0.492 60 P HA -0.104 nan 4.420 nan 0.000 0.223 60 P C 0.897 177.970 177.300 -0.378 0.000 1.151 60 P CA 0.918 63.804 63.100 -0.358 0.000 0.787 60 P CB 0.347 31.770 31.700 -0.461 0.000 0.788 61 E N 0.996 121.036 120.200 -0.267 0.000 2.265 61 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 61 E C 1.869 178.351 176.600 -0.197 0.000 0.996 61 E CA 0.700 56.962 56.400 -0.230 0.000 0.832 61 E CB -0.791 28.811 29.700 -0.164 0.000 0.756 61 E HN 0.282 nan 8.360 nan 0.000 0.491 62 R N 0.140 120.553 120.500 -0.144 0.000 2.152 62 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 62 R C 1.379 177.676 176.300 -0.004 0.000 1.117 62 R CA 1.816 57.874 56.100 -0.069 0.000 0.981 62 R CB -0.215 30.051 30.300 -0.058 0.000 0.870 62 R HN 0.493 nan 8.270 nan 0.000 0.451 63 Y N -1.830 118.369 120.300 -0.168 0.000 2.672 63 Y HA 0.459 5.009 4.550 -0.001 0.000 0.252 63 Y C -0.588 175.175 175.900 -0.229 0.000 1.132 63 Y CA -0.868 57.128 58.100 -0.173 0.000 1.228 63 Y CB 0.422 38.817 38.460 -0.108 0.000 1.310 63 Y HN -0.335 nan 8.280 nan 0.000 0.549 64 K N 1.337 121.391 120.400 -0.578 0.000 2.259 64 K HA 0.346 4.665 4.320 -0.001 0.000 0.249 64 K C -0.896 175.431 176.600 -0.455 0.000 0.942 64 K CA -0.939 55.028 56.287 -0.533 0.000 0.816 64 K CB 1.495 33.681 32.500 -0.525 0.000 1.155 64 K HN 0.169 nan 8.250 nan 0.000 0.428 65 H N 1.139 120.058 119.070 -0.252 0.000 2.505 65 H HA 0.191 4.747 4.556 -0.001 0.000 0.355 65 H C 0.231 175.390 175.328 -0.283 0.000 1.179 65 H CA -0.013 55.769 56.048 -0.444 0.000 1.343 65 H CB 0.524 29.793 29.762 -0.821 0.000 1.501 65 H HN 0.615 nan 8.280 nan 0.000 0.569 66 F N -1.921 118.062 119.950 0.056 0.000 2.699 66 F HA -0.225 4.302 4.527 -0.001 0.000 0.343 66 F C 0.024 175.798 175.800 -0.045 0.000 0.633 66 F CA 0.058 58.058 58.000 -0.001 0.000 1.365 66 F CB -1.986 37.010 39.000 -0.006 0.000 1.795 66 F HN 0.151 nan 8.300 nan 0.000 0.304 67 V N 1.156 121.089 119.914 0.033 0.000 2.370 67 V HA 0.213 4.332 4.120 -0.001 0.000 0.279 67 V C 1.177 177.249 176.094 -0.038 0.000 1.029 67 V CA -0.273 62.008 62.300 -0.031 0.000 0.870 67 V CB 1.742 33.496 31.823 -0.114 0.000 0.984 67 V HN 0.264 nan 8.190 nan 0.000 0.451 68 K N 4.391 124.777 120.400 -0.023 0.000 2.166 68 K HA 0.214 4.533 4.320 -0.001 0.000 0.201 68 K C 0.886 177.462 176.600 -0.040 0.000 1.052 68 K CA 0.473 56.747 56.287 -0.023 0.000 0.969 68 K CB 0.414 32.911 32.500 -0.006 0.000 0.761 68 K HN 0.608 nan 8.250 nan 0.000 0.459 69 R N -0.253 120.216 120.500 -0.052 0.000 2.663 69 R HA 0.268 4.607 4.340 -0.001 0.000 0.267 69 R C -2.276 173.975 176.300 -0.081 0.000 1.038 69 R CA -0.654 55.411 56.100 -0.058 0.000 0.886 69 R CB 1.781 32.058 30.300 -0.039 0.000 1.249 69 R HN 0.205 nan 8.270 nan 0.000 0.463 70 C N 3.376 122.621 119.300 -0.092 0.000 2.985 70 C HA 0.785 5.244 4.460 -0.001 0.000 0.332 70 C C -1.608 173.324 174.990 -0.097 0.000 1.164 70 C CA -0.478 58.469 59.018 -0.119 0.000 1.347 70 C CB 1.527 29.159 27.740 -0.180 0.000 1.764 70 C HN 1.034 nan 8.230 nan 0.000 0.489 71 R N 4.745 125.192 120.500 -0.088 0.000 2.680 71 R HA 0.674 5.013 4.340 -0.001 0.000 0.269 71 R C -1.898 174.375 176.300 -0.044 0.000 1.026 71 R CA -0.938 55.127 56.100 -0.058 0.000 0.889 71 R CB 0.865 31.144 30.300 -0.034 0.000 1.241 71 R HN 0.636 nan 8.270 nan 0.000 0.463 72 L N 3.346 124.561 121.223 -0.014 0.000 2.367 72 L HA 0.302 4.642 4.340 -0.001 0.000 0.275 72 L C 1.467 178.354 176.870 0.027 0.000 1.129 72 L CA -0.377 54.479 54.840 0.027 0.000 0.839 72 L CB 1.075 43.166 42.059 0.053 0.000 1.133 72 L HN 0.747 nan 8.230 nan 0.000 0.453 73 I N -0.535 120.059 120.570 0.040 0.000 3.941 73 I HA 0.194 4.363 4.170 -0.001 0.000 0.321 73 I C 0.524 176.667 176.117 0.042 0.000 1.284 73 I CA -0.010 61.311 61.300 0.035 0.000 1.226 73 I CB 0.504 38.525 38.000 0.034 0.000 1.045 73 I HN 0.574 nan 8.210 nan 0.000 0.420 74 S N 0.109 115.843 115.700 0.057 0.000 2.537 74 S HA 0.752 5.222 4.470 -0.001 0.000 0.271 74 S C -0.191 174.443 174.600 0.057 0.000 1.148 74 S CA -0.079 58.151 58.200 0.051 0.000 0.868 74 S CB 1.400 64.630 63.200 0.049 0.000 1.115 74 S HN 1.185 nan 8.310 nan 0.000 0.461 75 G N 1.646 110.470 108.800 0.040 0.000 2.795 75 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.664 75 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.664 75 G C -0.627 174.296 174.900 0.037 0.000 1.381 75 G CA 0.104 45.224 45.100 0.033 0.000 0.853 75 G HN 0.806 nan 8.290 nan 0.000 0.545 76 D N 0.433 120.849 120.400 0.028 0.000 2.503 76 D HA 0.400 5.040 4.640 -0.001 0.000 0.218 76 D C 1.653 177.972 176.300 0.032 0.000 1.183 76 D CA 1.411 55.427 54.000 0.027 0.000 0.827 76 D CB 0.640 41.449 40.800 0.016 0.000 1.034 76 D HN 1.880 nan 8.370 nan 0.000 0.510 77 G N 0.972 109.795 108.800 0.039 0.000 2.227 77 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.168 77 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.168 77 G C -0.018 174.867 174.900 -0.025 0.000 1.006 77 G CA -0.444 44.685 45.100 0.048 0.000 0.684 77 G HN 0.128 nan 8.290 nan 0.000 0.489 78 D N -0.051 120.319 120.400 -0.050 0.000 2.549 78 D HA 0.533 5.173 4.640 -0.001 0.000 0.270 78 D C 1.056 177.276 176.300 -0.133 0.000 1.181 78 D CA -0.457 53.494 54.000 -0.082 0.000 1.070 78 D CB 0.932 41.704 40.800 -0.048 0.000 1.154 78 D HN 0.094 nan 8.370 nan 0.000 0.602 79 V N 0.228 120.069 119.914 -0.122 0.000 2.720 79 V HA 0.285 4.404 4.120 -0.001 0.000 0.307 79 V C 1.627 177.667 176.094 -0.089 0.000 1.071 79 V CA 1.622 63.848 62.300 -0.123 0.000 1.199 79 V CB 0.252 32.029 31.823 -0.077 0.000 0.900 79 V HN 0.957 nan 8.190 nan 0.000 0.494 80 G N 3.426 112.172 108.800 -0.091 0.000 2.234 80 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.235 80 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.235 80 G C 0.416 175.294 174.900 -0.037 0.000 0.997 80 G CA 0.126 45.202 45.100 -0.040 0.000 0.623 80 G HN 0.789 nan 8.290 nan 0.000 0.514 81 S N -0.299 115.346 115.700 -0.092 0.000 2.573 81 S HA 0.498 4.967 4.470 -0.001 0.000 0.277 81 S C 0.310 174.969 174.600 0.099 0.000 1.346 81 S CA 0.242 58.440 58.200 -0.004 0.000 1.034 81 S CB 1.965 65.172 63.200 0.013 0.000 0.879 81 S HN 0.871 nan 8.310 nan 0.000 0.528 82 V N 3.756 123.785 119.914 0.192 0.000 2.531 82 V HA 0.508 4.627 4.120 -0.001 0.000 0.301 82 V C 0.012 176.244 176.094 0.229 0.000 1.034 82 V CA -0.911 61.540 62.300 0.252 0.000 0.865 82 V CB 1.609 33.521 31.823 0.148 0.000 0.995 82 V HN 0.915 nan 8.190 nan 0.000 0.424 83 R N 2.699 123.322 120.500 0.206 0.000 2.664 83 R HA 0.752 5.091 4.340 -0.001 0.000 0.286 83 R C -0.807 175.473 176.300 -0.032 0.000 0.967 83 R CA -0.794 55.298 56.100 -0.014 0.000 0.933 83 R CB 2.287 32.397 30.300 -0.317 0.000 1.146 83 R HN 0.611 nan 8.270 nan 0.000 0.468 84 E N 1.941 122.114 120.200 -0.045 0.000 2.133 84 E HA 0.264 4.613 4.350 -0.001 0.000 0.274 84 E C -1.058 175.498 176.600 -0.074 0.000 0.930 84 E CA -0.861 55.519 56.400 -0.033 0.000 0.770 84 E CB 2.254 31.948 29.700 -0.009 0.000 1.104 84 E HN 0.306 nan 8.360 nan 0.000 0.403 85 V N 3.305 123.173 119.914 -0.077 0.000 2.417 85 V HA 0.220 4.339 4.120 -0.001 0.000 0.291 85 V C 0.050 176.111 176.094 -0.055 0.000 1.024 85 V CA -0.723 61.517 62.300 -0.101 0.000 0.861 85 V CB 1.817 33.551 31.823 -0.148 0.000 0.985 85 V HN 0.657 nan 8.190 nan 0.000 0.436 86 T N 4.910 119.435 114.554 -0.048 0.000 2.728 86 T HA 0.446 4.795 4.350 -0.001 0.000 0.296 86 T C -0.093 174.598 174.700 -0.016 0.000 0.940 86 T CA -0.191 61.895 62.100 -0.022 0.000 1.013 86 T CB 0.956 69.813 68.868 -0.018 0.000 0.912 86 T HN 0.374 nan 8.240 nan 0.000 0.484 87 V N 5.922 125.835 119.914 -0.002 0.000 2.427 87 V HA 0.516 4.635 4.120 -0.001 0.000 0.286 87 V C 0.424 176.536 176.094 0.031 0.000 1.034 87 V CA -1.049 61.259 62.300 0.014 0.000 0.893 87 V CB 1.179 32.998 31.823 -0.007 0.000 0.982 87 V HN 0.833 nan 8.190 nan 0.000 0.452 88 I N 2.726 123.339 120.570 0.072 0.000 2.498 88 I HA 0.947 5.117 4.170 -0.001 0.000 0.301 88 I C 0.166 176.310 176.117 0.045 0.000 0.984 88 I CA 0.025 61.366 61.300 0.069 0.000 1.204 88 I CB 2.010 40.069 38.000 0.098 0.000 1.362 88 I HN 0.743 nan 8.210 nan 0.000 0.471 89 S N 2.507 118.207 115.700 0.001 0.000 3.070 89 S HA 0.517 4.986 4.470 -0.001 0.000 0.320 89 S C 0.832 175.414 174.600 -0.030 0.000 1.215 89 S CA -0.170 57.991 58.200 -0.064 0.000 0.956 89 S CB 0.628 63.768 63.200 -0.101 0.000 1.337 89 S HN 0.868 nan 8.310 nan 0.000 0.639 90 G N 0.087 108.856 108.800 -0.052 0.000 2.443 90 G HA2 0.186 4.146 3.960 -0.001 0.000 0.219 90 G HA3 0.186 4.146 3.960 -0.001 0.000 0.219 90 G C 0.464 175.348 174.900 -0.027 0.000 1.131 90 G CA 0.460 45.540 45.100 -0.034 0.000 0.775 90 G HN 0.506 nan 8.290 nan 0.000 0.547 91 L N 0.456 121.659 121.223 -0.032 0.000 2.454 91 L HA 0.359 4.698 4.340 -0.001 0.000 0.256 91 L C -1.848 175.015 176.870 -0.011 0.000 1.136 91 L CA -2.113 52.714 54.840 -0.023 0.000 0.804 91 L CB 0.840 42.883 42.059 -0.027 0.000 1.181 91 L HN -0.104 nan 8.230 nan 0.000 0.469 92 P HA 0.056 nan 4.420 nan 0.000 0.270 92 P C -0.946 176.355 177.300 0.002 0.000 1.223 92 P CA -0.375 62.724 63.100 -0.002 0.000 0.785 92 P CB 0.388 32.086 31.700 -0.003 0.000 0.923 93 A N 1.831 124.654 122.820 0.006 0.000 2.540 93 A HA 0.421 4.741 4.320 -0.001 0.000 0.239 93 A C 0.540 178.130 177.584 0.010 0.000 1.061 93 A CA 0.495 52.537 52.037 0.010 0.000 0.758 93 A CB -0.688 18.317 19.000 0.009 0.000 0.991 93 A HN 0.572 nan 8.150 nan 0.000 0.502 94 S N 1.143 116.853 115.700 0.016 0.000 2.634 94 S HA 0.798 5.267 4.470 -0.001 0.000 0.296 94 S C -0.330 174.290 174.600 0.033 0.000 1.104 94 S CA -0.636 57.580 58.200 0.026 0.000 0.920 94 S CB 1.592 64.817 63.200 0.042 0.000 1.111 94 S HN 0.682 nan 8.310 nan 0.000 0.493 95 T N 1.791 116.372 114.554 0.045 0.000 2.829 95 T HA 0.642 4.992 4.350 -0.001 0.000 0.282 95 T C -0.407 174.352 174.700 0.099 0.000 0.990 95 T CA -0.468 61.659 62.100 0.046 0.000 1.028 95 T CB 1.373 70.260 68.868 0.031 0.000 0.951 95 T HN 0.676 nan 8.240 nan 0.000 0.460 96 S N 2.125 117.868 115.700 0.071 0.000 2.478 96 S HA 0.528 4.997 4.470 -0.001 0.000 0.312 96 S C -0.345 174.298 174.600 0.071 0.000 1.094 96 S CA -0.654 57.604 58.200 0.097 0.000 1.081 96 S CB 0.587 63.780 63.200 -0.013 0.000 1.007 96 S HN 0.643 nan 8.310 nan 0.000 0.475 97 T N 5.074 119.701 114.554 0.123 0.000 2.767 97 T HA 0.453 4.802 4.350 -0.001 0.000 0.288 97 T C -0.698 174.094 174.700 0.154 0.000 0.963 97 T CA -0.516 61.650 62.100 0.109 0.000 1.019 97 T CB 0.818 69.753 68.868 0.111 0.000 0.923 97 T HN 0.677 nan 8.240 nan 0.000 0.468 98 E N 1.861 122.155 120.200 0.157 0.000 2.272 98 E HA 0.483 4.833 4.350 -0.001 0.000 0.269 98 E C -0.579 176.263 176.600 0.404 0.000 0.877 98 E CA -0.885 55.681 56.400 0.277 0.000 0.755 98 E CB 2.613 32.419 29.700 0.177 0.000 1.192 98 E HN 0.346 nan 8.360 nan 0.000 0.422 99 R N 2.590 123.353 120.500 0.439 0.000 2.562 99 R HA 0.353 4.693 4.340 -0.001 0.000 0.298 99 R C -1.214 175.225 176.300 0.231 0.000 0.961 99 R CA -0.923 55.367 56.100 0.316 0.000 0.881 99 R CB 0.881 31.297 30.300 0.194 0.000 1.159 99 R HN 0.355 nan 8.270 nan 0.000 0.450 100 L N 4.366 125.445 121.223 -0.240 0.000 2.369 100 L HA 0.164 4.503 4.340 -0.001 0.000 0.279 100 L C 0.483 177.297 176.870 -0.093 0.000 1.108 100 L CA 0.723 55.301 54.840 -0.436 0.000 0.852 100 L CB 0.991 42.389 42.059 -1.101 0.000 1.169 100 L HN 0.771 nan 8.230 nan 0.000 0.452 101 E N 4.646 124.895 120.200 0.080 0.000 2.251 101 E HA 0.117 4.466 4.350 -0.001 0.000 0.194 101 E C -0.590 176.142 176.600 0.220 0.000 0.964 101 E CA 0.537 57.021 56.400 0.140 0.000 0.868 101 E CB 0.550 30.354 29.700 0.172 0.000 0.828 101 E HN 0.495 nan 8.360 nan 0.000 0.481 102 F N -0.119 119.848 119.950 0.029 0.000 2.654 102 F HA 0.342 4.869 4.527 -0.000 0.000 0.314 102 F C -1.875 173.965 175.800 0.067 0.000 1.116 102 F CA -0.801 57.225 58.000 0.042 0.000 1.017 102 F CB 1.276 40.307 39.000 0.051 0.000 1.285 102 F HN -0.373 nan 8.300 nan 0.000 0.448 103 V N 4.626 124.120 119.914 -0.700 0.000 2.733 103 V HA 0.407 4.526 4.120 -0.001 0.000 0.306 103 V C -1.674 174.002 176.094 -0.697 0.000 1.084 103 V CA -0.616 61.430 62.300 -0.423 0.000 0.905 103 V CB 1.963 33.711 31.823 -0.125 0.000 1.010 103 V HN 0.681 nan 8.190 nan 0.000 0.424 104 D N 2.874 123.027 120.400 -0.412 0.000 2.440 104 D HA 0.295 4.934 4.640 -0.001 0.000 0.252 104 D C 0.486 176.669 176.300 -0.195 0.000 1.180 104 D CA -0.251 53.594 54.000 -0.257 0.000 0.894 104 D CB 1.673 42.429 40.800 -0.074 0.000 1.111 104 D HN 0.537 nan 8.370 nan 0.000 0.544 105 D N 2.095 122.433 120.400 -0.104 0.000 2.219 105 D HA -0.132 4.508 4.640 -0.001 0.000 0.205 105 D C 0.825 176.911 176.300 -0.357 0.000 0.970 105 D CA 0.814 54.736 54.000 -0.129 0.000 0.851 105 D CB 0.623 41.461 40.800 0.063 0.000 0.943 105 D HN 0.534 nan 8.370 nan 0.000 0.488 106 D N 0.205 120.429 120.400 -0.293 0.000 2.097 106 D HA -0.104 4.535 4.640 -0.001 0.000 0.197 106 D C 1.612 177.597 176.300 -0.525 0.000 0.984 106 D CA 1.051 54.814 54.000 -0.396 0.000 0.826 106 D CB -0.372 40.175 40.800 -0.423 0.000 0.973 106 D HN 0.430 nan 8.370 nan 0.000 0.460 107 H N -0.275 118.622 119.070 -0.289 0.000 2.553 107 H HA 0.308 4.864 4.556 -0.000 0.000 0.265 107 H C -0.093 174.934 175.328 -0.502 0.000 0.964 107 H CA -0.031 55.839 56.048 -0.297 0.000 1.156 107 H CB 0.321 29.986 29.762 -0.161 0.000 1.411 107 H HN -0.091 nan 8.280 nan 0.000 0.558 108 R N 0.104 120.157 120.500 -0.746 0.000 3.201 108 R HA -0.105 4.235 4.340 -0.001 0.000 0.254 108 R C -1.483 174.331 176.300 -0.809 0.000 0.978 108 R CA 0.118 55.327 56.100 -1.484 0.000 0.661 108 R CB -2.035 27.595 30.300 -1.116 0.000 1.170 108 R HN 0.058 nan 8.270 nan 0.000 0.430 109 V N 1.739 121.380 119.914 -0.454 0.000 2.656 109 V HA 0.662 4.781 4.120 -0.001 0.000 0.307 109 V C -0.067 176.210 176.094 0.306 0.000 1.051 109 V CA -0.795 61.468 62.300 -0.061 0.000 0.893 109 V CB 2.241 33.821 31.823 -0.406 0.000 0.999 109 V HN 0.317 nan 8.190 nan 0.000 0.426 110 L N 3.390 124.855 121.223 0.404 0.000 2.431 110 L HA 0.868 5.208 4.340 -0.001 0.000 0.266 110 L C -0.597 176.503 176.870 0.383 0.000 0.978 110 L CA 0.070 55.150 54.840 0.400 0.000 0.822 110 L CB 2.313 44.584 42.059 0.354 0.000 1.310 110 L HN 0.707 nan 8.230 nan 0.000 0.409 111 S N 3.555 119.487 115.700 0.387 0.000 2.538 111 S HA 0.810 5.279 4.470 -0.001 0.000 0.288 111 S C -1.053 173.775 174.600 0.379 0.000 1.108 111 S CA -0.496 57.901 58.200 0.330 0.000 0.971 111 S CB 1.121 64.471 63.200 0.249 0.000 1.041 111 S HN 0.544 nan 8.310 nan 0.000 0.483 112 F N 2.736 122.830 119.950 0.241 0.000 2.650 112 F HA 0.882 5.409 4.527 -0.001 0.000 0.320 112 F C -0.763 175.177 175.800 0.233 0.000 1.091 112 F CA -1.175 56.973 58.000 0.246 0.000 0.962 112 F CB 1.241 40.470 39.000 0.382 0.000 1.363 112 F HN 0.722 nan 8.300 nan 0.000 0.482 113 R N 1.076 121.780 120.500 0.341 0.000 2.771 113 R HA 0.770 5.109 4.340 -0.001 0.000 0.274 113 R C -2.118 174.407 176.300 0.374 0.000 0.987 113 R CA -1.099 55.120 56.100 0.198 0.000 0.908 113 R CB 1.756 32.138 30.300 0.136 0.000 1.213 113 R HN 0.597 nan 8.270 nan 0.000 0.468 114 V N 2.681 122.783 119.914 0.312 0.000 2.555 114 V HA 0.057 4.177 4.120 -0.001 0.000 0.286 114 V C 0.936 177.166 176.094 0.227 0.000 1.044 114 V CA -0.187 62.284 62.300 0.285 0.000 1.026 114 V CB 1.404 33.355 31.823 0.213 0.000 0.981 114 V HN 0.736 nan 8.190 nan 0.000 0.480 115 V N 3.427 123.470 119.914 0.215 0.000 2.743 115 V HA 0.458 4.578 4.120 -0.001 0.000 0.237 115 V C 1.011 177.202 176.094 0.160 0.000 1.113 115 V CA 1.271 63.672 62.300 0.169 0.000 1.141 115 V CB 0.308 32.220 31.823 0.148 0.000 0.873 115 V HN 0.945 nan 8.190 nan 0.000 0.486 120 R N 0.644 121.242 120.500 0.164 0.000 2.075 120 R HA 0.143 4.483 4.340 -0.001 0.000 0.232 120 R C -0.110 176.263 176.300 0.123 0.000 1.126 120 R CA 0.850 57.004 56.100 0.091 0.000 0.963 120 R CB 0.051 30.365 30.300 0.023 0.000 0.858 120 R HN 0.610 nan 8.270 nan 0.000 0.435 121 L N 3.316 124.619 121.223 0.133 0.000 2.342 121 L HA 0.199 4.538 4.340 -0.001 0.000 0.285 121 L C -0.269 176.703 176.870 0.171 0.000 1.095 121 L CA -0.280 54.633 54.840 0.121 0.000 0.843 121 L CB 1.018 43.130 42.059 0.089 0.000 1.201 121 L HN 0.018 nan 8.230 nan 0.000 0.445 122 K N 2.910 123.413 120.400 0.172 0.000 2.095 122 K HA 0.311 4.631 4.320 -0.001 0.000 0.252 122 K C 0.370 177.064 176.600 0.157 0.000 0.977 122 K CA -0.762 55.645 56.287 0.200 0.000 0.900 122 K CB 0.960 33.545 32.500 0.142 0.000 1.060 122 K HN 0.467 nan 8.250 nan 0.000 0.449 123 N N 0.648 119.448 118.700 0.166 0.000 2.725 123 N HA -0.258 4.482 4.740 -0.001 0.000 0.249 123 N C -0.656 174.909 175.510 0.092 0.000 1.103 123 N CA 0.655 53.774 53.050 0.115 0.000 0.707 123 N CB -1.687 36.842 38.487 0.070 0.000 1.043 123 N HN 0.623 nan 8.380 nan 0.000 0.553 124 Y N 2.173 122.471 120.300 -0.003 0.000 2.620 124 Y HA 0.091 4.641 4.550 -0.001 0.000 0.330 124 Y C 0.873 176.724 175.900 -0.082 0.000 1.186 124 Y CA 0.435 58.504 58.100 -0.052 0.000 1.467 124 Y CB 0.532 38.948 38.460 -0.074 0.000 1.262 124 Y HN 0.103 nan 8.280 nan 0.000 0.550 125 K N 3.662 123.705 120.400 -0.594 0.000 2.502 125 K HA 0.723 5.043 4.320 -0.001 0.000 0.257 125 K C -1.628 174.593 176.600 -0.631 0.000 0.938 125 K CA -0.845 55.148 56.287 -0.489 0.000 0.819 125 K CB 1.917 34.323 32.500 -0.157 0.000 1.333 125 K HN 0.603 nan 8.250 nan 0.000 0.434 126 S N 0.268 115.672 115.700 -0.492 0.000 2.564 126 S HA 0.609 5.079 4.470 -0.001 0.000 0.274 126 S C -1.073 173.565 174.600 0.063 0.000 1.124 126 S CA -0.673 57.431 58.200 -0.160 0.000 0.869 126 S CB 1.826 64.943 63.200 -0.137 0.000 1.105 126 S HN 0.388 nan 8.310 nan 0.000 0.472 127 V N 2.087 122.139 119.914 0.230 0.000 2.540 127 V HA 0.682 4.802 4.120 -0.001 0.000 0.302 127 V C -0.346 175.956 176.094 0.347 0.000 1.035 127 V CA -0.424 61.999 62.300 0.204 0.000 0.873 127 V CB 1.795 33.618 31.823 -0.001 0.000 0.992 127 V HN 1.051 nan 8.190 nan 0.000 0.428 128 T N 3.218 117.976 114.554 0.339 0.000 2.824 128 T HA 0.617 4.966 4.350 -0.001 0.000 0.282 128 T C -0.237 174.654 174.700 0.318 0.000 0.993 128 T CA -0.546 61.781 62.100 0.378 0.000 0.967 128 T CB 1.583 70.665 68.868 0.357 0.000 0.960 128 T HN 0.874 nan 8.240 nan 0.000 0.441 129 S N 1.465 117.363 115.700 0.331 0.000 2.526 129 S HA 0.785 5.255 4.470 -0.001 0.000 0.293 129 S C -0.830 173.865 174.600 0.158 0.000 1.092 129 S CA -0.759 57.554 58.200 0.189 0.000 0.980 129 S CB 1.448 64.775 63.200 0.212 0.000 1.048 129 S HN 0.426 nan 8.310 nan 0.000 0.483 130 V N 3.522 123.480 119.914 0.073 0.000 2.378 130 V HA 0.525 4.645 4.120 -0.001 0.000 0.288 130 V C -0.757 175.332 176.094 -0.009 0.000 1.016 130 V CA -0.728 61.616 62.300 0.073 0.000 0.840 130 V CB 1.062 32.969 31.823 0.140 0.000 0.994 130 V HN 0.942 nan 8.190 nan 0.000 0.431 131 N N 3.742 122.460 118.700 0.031 0.000 2.346 131 N HA 0.399 5.138 4.740 -0.001 0.000 0.289 131 N C -0.822 174.632 175.510 -0.093 0.000 1.027 131 N CA -0.581 52.440 53.050 -0.048 0.000 0.864 131 N CB 3.095 41.604 38.487 0.037 0.000 1.370 131 N HN 0.748 nan 8.380 nan 0.000 0.481 132 E N 1.808 121.839 120.200 -0.281 0.000 2.204 132 E HA 0.503 4.853 4.350 -0.001 0.000 0.276 132 E C -1.247 174.990 176.600 -0.605 0.000 0.974 132 E CA -0.368 55.862 56.400 -0.283 0.000 0.815 132 E CB 0.988 30.571 29.700 -0.195 0.000 1.119 132 E HN 0.317 nan 8.360 nan 0.000 0.393 133 F N 2.284 121.949 119.950 -0.475 0.000 2.603 133 F HA 0.428 4.955 4.527 -0.000 0.000 0.317 133 F C -0.762 174.781 175.800 -0.428 0.000 1.066 133 F CA -1.079 56.593 58.000 -0.546 0.000 0.941 133 F CB 1.479 39.892 39.000 -0.978 0.000 1.291 133 F HN 0.307 nan 8.300 nan 0.000 0.472 134 L N 3.030 124.254 121.223 0.002 0.000 2.366 134 L HA 0.460 4.800 4.340 -0.001 0.000 0.266 134 L C -0.425 176.546 176.870 0.169 0.000 1.010 134 L CA -0.470 54.411 54.840 0.068 0.000 0.879 134 L CB 0.427 42.506 42.059 0.034 0.000 1.228 134 L HN 0.527 nan 8.230 nan 0.000 0.439 135 N N 3.089 121.961 118.700 0.286 0.000 2.416 135 N HA -0.034 4.706 4.740 -0.001 0.000 0.291 135 N C 0.757 176.360 175.510 0.154 0.000 1.257 135 N CA 0.552 53.766 53.050 0.273 0.000 1.043 135 N CB 0.419 39.091 38.487 0.308 0.000 1.441 135 N HN 0.749 nan 8.380 nan 0.000 0.490 136 Q N 1.216 121.088 119.800 0.119 0.000 2.234 136 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 136 Q C 0.767 176.806 176.000 0.063 0.000 0.980 136 Q CA 1.892 57.743 55.803 0.080 0.000 0.869 136 Q CB 0.040 28.818 28.738 0.065 0.000 0.912 136 Q HN 0.774 nan 8.270 nan 0.000 0.436 137 D N -0.586 119.852 120.400 0.064 0.000 2.183 137 D HA -0.140 4.499 4.640 -0.001 0.000 0.203 137 D C 1.771 178.096 176.300 0.043 0.000 0.969 137 D CA 1.344 55.371 54.000 0.046 0.000 0.842 137 D CB -0.107 40.716 40.800 0.038 0.000 0.957 137 D HN 0.168 nan 8.370 nan 0.000 0.484 138 S N -1.666 114.068 115.700 0.056 0.000 2.497 138 S HA 0.361 4.831 4.470 -0.001 0.000 0.218 138 S C 2.036 176.670 174.600 0.056 0.000 1.023 138 S CA 0.209 58.439 58.200 0.050 0.000 0.913 138 S CB 0.066 63.297 63.200 0.052 0.000 0.800 138 S HN 0.573 nan 8.310 nan 0.000 0.505 139 G N 1.555 110.396 108.800 0.068 0.000 2.212 139 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.266 139 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.266 139 G C -0.006 174.940 174.900 0.077 0.000 0.978 139 G CA 0.454 45.592 45.100 0.063 0.000 0.632 139 G HN 0.599 nan 8.290 nan 0.000 0.537 140 K N 0.641 121.102 120.400 0.102 0.000 2.144 140 K HA 0.561 4.881 4.320 -0.001 0.000 0.270 140 K C 0.816 177.526 176.600 0.183 0.000 1.005 140 K CA -0.080 56.283 56.287 0.126 0.000 0.932 140 K CB 2.281 34.857 32.500 0.126 0.000 1.021 140 K HN 0.560 nan 8.250 nan 0.000 0.462 141 V N 0.167 120.179 119.914 0.163 0.000 2.863 141 V HA 0.594 4.714 4.120 -0.001 0.000 0.307 141 V C -0.627 175.632 176.094 0.275 0.000 1.061 141 V CA -0.472 61.921 62.300 0.155 0.000 1.024 141 V CB 0.392 32.252 31.823 0.063 0.000 1.049 141 V HN 0.878 nan 8.190 nan 0.000 0.471 142 Y N -0.376 119.996 120.300 0.120 0.000 2.728 142 Y HA 0.883 5.432 4.550 -0.001 0.000 0.330 142 Y C -0.587 175.380 175.900 0.112 0.000 1.234 142 Y CA -0.949 57.195 58.100 0.073 0.000 1.070 142 Y CB 1.334 39.777 38.460 -0.028 0.000 1.300 142 Y HN 0.629 nan 8.280 nan 0.000 0.467 143 T N 1.582 116.271 114.554 0.225 0.000 2.886 143 T HA 0.594 4.944 4.350 -0.001 0.000 0.292 143 T C -1.565 173.281 174.700 0.244 0.000 1.012 143 T CA -0.678 61.520 62.100 0.163 0.000 0.982 143 T CB 1.769 70.701 68.868 0.106 0.000 1.018 143 T HN 0.598 nan 8.240 nan 0.000 0.451 144 V N 3.534 123.610 119.914 0.270 0.000 2.384 144 V HA 0.449 4.569 4.120 -0.001 0.000 0.287 144 V C -0.122 176.069 176.094 0.163 0.000 1.020 144 V CA -0.716 61.711 62.300 0.211 0.000 0.850 144 V CB 1.602 33.569 31.823 0.240 0.000 0.987 144 V HN 0.715 nan 8.190 nan 0.000 0.436 145 V N 6.705 126.689 119.914 0.117 0.000 2.439 145 V HA 0.477 4.597 4.120 -0.001 0.000 0.282 145 V C -0.080 176.065 176.094 0.086 0.000 1.039 145 V CA -0.476 61.891 62.300 0.111 0.000 0.913 145 V CB 1.594 33.478 31.823 0.101 0.000 0.983 145 V HN 0.612 nan 8.190 nan 0.000 0.460 146 L N 4.439 125.705 121.223 0.072 0.000 2.313 146 L HA 0.649 4.988 4.340 -0.001 0.000 0.283 146 L C -0.219 176.665 176.870 0.024 0.000 1.013 146 L CA -0.304 54.501 54.840 -0.059 0.000 0.816 146 L CB 1.867 43.742 42.059 -0.308 0.000 1.236 146 L HN 0.697 nan 8.230 nan 0.000 0.419 147 E N 2.589 122.825 120.200 0.061 0.000 2.216 147 E HA 0.382 4.731 4.350 -0.001 0.000 0.260 147 E C -1.059 175.670 176.600 0.215 0.000 0.880 147 E CA -0.456 56.071 56.400 0.213 0.000 0.765 147 E CB 1.620 31.483 29.700 0.272 0.000 1.174 147 E HN 0.629 nan 8.360 nan 0.000 0.417 148 S N 3.292 119.185 115.700 0.322 0.000 2.565 148 S HA 0.659 5.129 4.470 -0.001 0.000 0.290 148 S C -0.656 174.186 174.600 0.405 0.000 1.150 148 S CA -0.663 57.737 58.200 0.334 0.000 1.058 148 S CB 0.738 64.207 63.200 0.448 0.000 1.032 148 S HN 0.529 nan 8.310 nan 0.000 0.510 149 Y N -1.345 119.009 120.300 0.090 0.000 2.638 149 Y HA 0.872 5.422 4.550 -0.001 0.000 0.339 149 Y C -0.886 174.533 175.900 -0.801 0.000 1.084 149 Y CA -1.087 56.805 58.100 -0.348 0.000 1.068 149 Y CB 1.141 39.383 38.460 -0.363 0.000 1.294 149 Y HN 0.626 nan 8.280 nan 0.000 0.480 150 T N 1.978 116.071 114.554 -0.768 0.000 2.952 150 T HA 0.634 4.984 4.350 -0.001 0.000 0.305 150 T C -1.811 172.718 174.700 -0.284 0.000 1.064 150 T CA -0.674 61.023 62.100 -0.673 0.000 1.008 150 T CB 1.637 69.883 68.868 -1.038 0.000 1.078 150 T HN 0.867 nan 8.240 nan 0.000 0.459 151 V N 1.888 121.771 119.914 -0.052 0.000 3.120 151 V HA 0.453 4.572 4.120 -0.001 0.000 0.303 151 V C -1.586 174.541 176.094 0.054 0.000 1.238 151 V CA -0.921 61.413 62.300 0.056 0.000 1.008 151 V CB 2.474 34.427 31.823 0.216 0.000 1.064 151 V HN 0.879 nan 8.190 nan 0.000 0.434 152 D N 4.159 124.597 120.400 0.063 0.000 2.351 152 D HA 0.374 5.013 4.640 -0.001 0.000 0.251 152 D C 0.242 176.580 176.300 0.064 0.000 1.137 152 D CA 0.354 54.385 54.000 0.052 0.000 0.879 152 D CB 1.102 41.933 40.800 0.053 0.000 1.181 152 D HN 0.485 nan 8.370 nan 0.000 0.448 153 I N 4.255 124.855 120.570 0.050 0.000 2.581 153 I HA 0.055 4.224 4.170 -0.001 0.000 0.285 153 I C -1.823 174.317 176.117 0.039 0.000 1.129 153 I CA -1.462 59.867 61.300 0.049 0.000 1.397 153 I CB -0.005 38.018 38.000 0.039 0.000 1.399 153 I HN 0.047 nan 8.210 nan 0.000 0.537 154 P HA 0.021 nan 4.420 nan 0.000 0.269 154 P C -0.350 176.958 177.300 0.013 0.000 1.209 154 P CA -0.339 62.775 63.100 0.024 0.000 0.776 154 P CB 0.481 32.189 31.700 0.013 0.000 0.876 155 E N 1.555 121.760 120.200 0.009 0.000 2.493 155 E HA 0.261 4.611 4.350 -0.001 0.000 0.255 155 E C 1.333 177.932 176.600 -0.003 0.000 0.999 155 E CA 1.655 58.057 56.400 0.004 0.000 0.934 155 E CB -0.806 28.895 29.700 0.002 0.000 0.940 155 E HN 0.699 nan 8.360 nan 0.000 0.473 156 G N 3.610 112.408 108.800 -0.003 0.000 2.232 156 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.226 156 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.226 156 G C 0.184 175.077 174.900 -0.010 0.000 0.996 156 G CA 0.018 45.113 45.100 -0.009 0.000 0.626 156 G HN 0.572 nan 8.290 nan 0.000 0.509 157 N N 1.124 119.820 118.700 -0.006 0.000 2.493 157 N HA 0.612 5.351 4.740 -0.001 0.000 0.275 157 N C 0.600 176.115 175.510 0.007 0.000 1.186 157 N CA 0.579 53.627 53.050 -0.004 0.000 0.978 157 N CB 1.134 39.621 38.487 0.000 0.000 1.184 157 N HN 0.523 nan 8.380 nan 0.000 0.487 158 T N -3.161 111.400 114.554 0.012 0.000 2.927 158 T HA 0.255 4.605 4.350 -0.001 0.000 0.281 158 T C 0.985 175.704 174.700 0.033 0.000 0.998 158 T CA -0.656 61.456 62.100 0.019 0.000 1.019 158 T CB 1.435 70.314 68.868 0.018 0.000 1.061 158 T HN 0.568 nan 8.240 nan 0.000 0.518 159 E N 0.350 120.571 120.200 0.034 0.000 2.077 159 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 159 E C 1.643 178.277 176.600 0.058 0.000 0.989 159 E CA 1.406 57.833 56.400 0.045 0.000 0.800 159 E CB -0.060 29.659 29.700 0.033 0.000 0.746 159 E HN 0.780 nan 8.360 nan 0.000 0.452 160 E N 0.904 121.132 120.200 0.047 0.000 2.051 160 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 160 E C 1.751 178.393 176.600 0.070 0.000 0.991 160 E CA 1.629 58.060 56.400 0.053 0.000 0.799 160 E CB -0.121 29.602 29.700 0.039 0.000 0.748 160 E HN 0.321 nan 8.360 nan 0.000 0.449 161 D N -0.615 119.822 120.400 0.062 0.000 2.194 161 D HA -0.045 4.595 4.640 -0.001 0.000 0.204 161 D C 1.747 178.114 176.300 0.112 0.000 0.964 161 D CA 1.086 55.129 54.000 0.071 0.000 0.846 161 D CB -0.393 40.428 40.800 0.036 0.000 0.962 161 D HN 0.116 nan 8.370 nan 0.000 0.490 162 T N 0.632 115.250 114.554 0.108 0.000 2.708 162 T HA -0.155 4.195 4.350 -0.001 0.000 0.266 162 T C 1.821 176.649 174.700 0.212 0.000 1.037 162 T CA 1.176 63.371 62.100 0.157 0.000 1.146 162 T CB -0.024 68.919 68.868 0.125 0.000 0.865 162 T HN 0.148 nan 8.240 nan 0.000 0.435 163 K N 0.515 121.026 120.400 0.185 0.000 2.147 163 K HA 0.013 4.332 4.320 -0.001 0.000 0.205 163 K C 2.399 179.116 176.600 0.195 0.000 1.049 163 K CA 1.012 57.434 56.287 0.226 0.000 0.936 163 K CB -0.216 32.379 32.500 0.158 0.000 0.722 163 K HN 0.295 nan 8.250 nan 0.000 0.446 164 M N 0.035 119.730 119.600 0.158 0.000 2.099 164 M HA -0.153 4.327 4.480 -0.001 0.000 0.262 164 M C 1.911 178.305 176.300 0.157 0.000 1.067 164 M CA 1.501 56.883 55.300 0.137 0.000 1.124 164 M CB -0.176 32.494 32.600 0.117 0.000 1.353 164 M HN 0.207 nan 8.290 nan 0.000 0.410 165 F N 0.346 120.314 119.950 0.031 0.000 2.051 165 F HA -0.179 4.347 4.527 -0.001 0.000 0.296 165 F C 1.896 177.687 175.800 -0.014 0.000 1.122 165 F CA 1.808 59.808 58.000 -0.000 0.000 1.201 165 F CB -0.849 38.136 39.000 -0.024 0.000 0.978 165 F HN -0.102 nan 8.300 nan 0.000 0.472 166 V N 0.803 120.617 119.914 -0.167 0.000 2.287 166 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 166 V C 2.165 178.104 176.094 -0.259 0.000 1.053 166 V CA 2.242 64.310 62.300 -0.387 0.000 1.027 166 V CB -0.895 30.688 31.823 -0.400 0.000 0.646 166 V HN 0.269 nan 8.190 nan 0.000 0.447 167 D N 0.086 120.499 120.400 0.022 0.000 2.133 167 D HA -0.178 4.461 4.640 -0.001 0.000 0.192 167 D C 2.295 178.608 176.300 0.022 0.000 1.001 167 D CA 2.087 56.160 54.000 0.123 0.000 0.844 167 D CB -0.499 40.397 40.800 0.160 0.000 0.944 167 D HN 0.425 nan 8.370 nan 0.000 0.447 168 T N -0.007 114.523 114.554 -0.039 0.000 2.674 168 T HA -0.102 4.247 4.350 -0.001 0.000 0.265 168 T C 2.221 176.883 174.700 -0.064 0.000 1.039 168 T CA 1.111 63.189 62.100 -0.036 0.000 1.150 168 T CB -0.424 68.428 68.868 -0.026 0.000 0.864 168 T HN -0.023 nan 8.240 nan 0.000 0.427 169 V N 1.267 121.058 119.914 -0.205 0.000 2.343 169 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 169 V C 2.677 178.751 176.094 -0.035 0.000 1.051 169 V CA 1.271 63.483 62.300 -0.146 0.000 1.036 169 V CB -0.775 30.826 31.823 -0.369 0.000 0.654 169 V HN 0.304 nan 8.190 nan 0.000 0.451 170 V N 0.232 120.112 119.914 -0.056 0.000 2.295 170 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 170 V C 2.499 178.657 176.094 0.107 0.000 1.049 170 V CA 2.399 64.733 62.300 0.057 0.000 1.024 170 V CB -0.718 31.169 31.823 0.108 0.000 0.648 170 V HN 0.541 nan 8.190 nan 0.000 0.447 171 K N 0.408 120.863 120.400 0.091 0.000 2.097 171 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 171 K C 1.892 178.554 176.600 0.103 0.000 1.049 171 K CA 1.639 57.984 56.287 0.097 0.000 0.933 171 K CB -0.584 31.963 32.500 0.078 0.000 0.717 171 K HN 0.422 nan 8.250 nan 0.000 0.442 172 L N 0.561 121.847 121.223 0.105 0.000 2.093 172 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 172 L C 1.919 178.911 176.870 0.202 0.000 1.085 172 L CA 1.144 56.074 54.840 0.150 0.000 0.755 172 L CB -0.547 41.596 42.059 0.140 0.000 0.904 172 L HN 0.262 nan 8.230 nan 0.000 0.435 173 N N 0.130 118.928 118.700 0.162 0.000 2.142 173 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 173 N C 1.934 177.552 175.510 0.179 0.000 1.023 173 N CA 1.155 54.264 53.050 0.098 0.000 0.852 173 N CB -0.320 38.201 38.487 0.057 0.000 0.998 173 N HN 0.275 nan 8.380 nan 0.000 0.424 174 L N 1.019 122.352 121.223 0.184 0.000 2.127 174 L HA -0.181 4.158 4.340 -0.001 0.000 0.211 174 L C 2.226 179.167 176.870 0.117 0.000 1.089 174 L CA 1.180 56.117 54.840 0.161 0.000 0.757 174 L CB -0.383 41.758 42.059 0.136 0.000 0.899 174 L HN 0.244 nan 8.230 nan 0.000 0.434 175 Q N -0.216 119.652 119.800 0.112 0.000 2.123 175 Q HA -0.211 4.128 4.340 -0.001 0.000 0.199 175 Q C 2.225 178.278 176.000 0.088 0.000 0.966 175 Q CA 1.189 57.049 55.803 0.095 0.000 0.845 175 Q CB -0.001 28.796 28.738 0.098 0.000 0.907 175 Q HN 0.363 nan 8.270 nan 0.000 0.439 176 K N 0.766 121.215 120.400 0.081 0.000 2.057 176 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 176 K C 2.068 178.699 176.600 0.051 0.000 1.049 176 K CA 0.809 57.104 56.287 0.013 0.000 0.931 176 K CB -0.110 32.259 32.500 -0.219 0.000 0.714 176 K HN 0.090 nan 8.250 nan 0.000 0.440 177 L N 0.976 122.270 121.223 0.118 0.000 2.013 177 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 177 L C 2.117 179.003 176.870 0.026 0.000 1.073 177 L CA 2.475 57.353 54.840 0.065 0.000 0.753 177 L CB -1.103 40.942 42.059 -0.023 0.000 0.890 177 L HN 0.302 nan 8.230 nan 0.000 0.432 178 G N -1.188 107.640 108.800 0.046 0.000 2.446 178 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 178 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 178 G C 1.533 176.464 174.900 0.052 0.000 1.168 178 G CA 1.152 46.282 45.100 0.049 0.000 0.771 178 G HN 0.360 nan 8.290 nan 0.000 0.551 179 V N 1.539 121.483 119.914 0.051 0.000 2.343 179 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 179 V C 3.331 179.448 176.094 0.039 0.000 1.051 179 V CA 2.055 64.382 62.300 0.045 0.000 1.036 179 V CB -0.903 30.945 31.823 0.042 0.000 0.654 179 V HN 0.491 nan 8.190 nan 0.000 0.451 180 A N 0.049 122.889 122.820 0.034 0.000 1.877 180 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 180 A C 2.390 179.994 177.584 0.033 0.000 1.186 180 A CA 2.150 54.206 52.037 0.032 0.000 0.620 180 A CB -0.805 18.214 19.000 0.031 0.000 0.822 180 A HN 0.583 nan 8.150 nan 0.000 0.443 181 A N -0.628 122.209 122.820 0.029 0.000 2.015 181 A HA -0.012 4.308 4.320 -0.001 0.000 0.219 181 A C 2.261 179.875 177.584 0.049 0.000 1.163 181 A CA 2.203 54.260 52.037 0.034 0.000 0.646 181 A CB -0.955 18.062 19.000 0.029 0.000 0.806 181 A HN 0.759 nan 8.150 nan 0.000 0.448 182 T N -3.814 110.773 114.554 0.055 0.000 3.044 182 T HA 0.134 4.484 4.350 -0.001 0.000 0.250 182 T C 1.138 175.868 174.700 0.049 0.000 1.081 182 T CA 1.228 63.366 62.100 0.064 0.000 1.040 182 T CB -0.019 68.896 68.868 0.079 0.000 0.962 182 T HN 0.775 nan 8.240 nan 0.000 0.506 183 S N -0.747 114.978 115.700 0.041 0.000 2.760 183 S HA 0.653 5.123 4.470 -0.001 0.000 0.263 183 S C 0.298 174.916 174.600 0.029 0.000 1.007 183 S CA -0.193 58.026 58.200 0.033 0.000 1.358 183 S CB -0.011 63.207 63.200 0.030 0.000 1.228 183 S HN 0.694 nan 8.310 nan 0.000 0.684 184 A N 2.288 125.128 122.820 0.033 0.000 2.320 184 A HA 0.874 5.194 4.320 -0.001 0.000 0.334 184 A C -2.836 174.770 177.584 0.037 0.000 1.147 184 A CA -1.752 50.306 52.037 0.035 0.000 0.820 184 A CB -0.237 18.788 19.000 0.042 0.000 1.218 184 A HN 0.270 nan 8.150 nan 0.000 0.482 185 P HA 0.201 nan 4.420 nan 0.000 0.269 185 P C -0.023 177.306 177.300 0.048 0.000 1.209 185 P CA 0.209 63.319 63.100 0.017 0.000 0.776 185 P CB 0.297 31.987 31.700 -0.018 0.000 0.876 186 M N 1.399 121.020 119.600 0.035 0.000 2.167 186 M HA 0.112 4.591 4.480 -0.001 0.000 0.300 186 M C 1.061 177.410 176.300 0.082 0.000 1.171 186 M CA 0.444 55.785 55.300 0.069 0.000 1.171 186 M CB 0.120 32.746 32.600 0.043 0.000 1.396 186 M HN 0.424 nan 8.290 nan 0.000 0.466 187 H N 0.000 119.062 119.070 -0.014 0.000 2.539 187 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 187 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 187 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496