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 2q5c_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLSLKIALIS QNENLLNLFP KLALEKNFIP ITKTASLTRA SKIAFGLQDE DATA SEQUENCE VDAIISRGAT SDYIKKSVSI PSISIKVTRF DTMRAVYNAK RFGNELALIA DATA SEQUENCE YKHSIVDKHE IEAMLGVKIK EFLFSSEDEI TTLISKVKTE NIKIVVSGKT DATA SEQUENCE VTDEAIKQGL YGETINSGEE SLRRAIEEAL NLIEVRN 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.607 174.600 0.011 0.000 1.055 0 S CA 0.000 58.206 58.200 0.010 0.000 1.107 0 S CB 0.000 63.208 63.200 0.013 0.000 0.593 1 L N 2.149 123.379 121.223 0.012 0.000 2.509 1 L HA 0.229 4.571 4.340 0.004 0.000 0.222 1 L C 0.812 177.695 176.870 0.022 0.000 1.123 1 L CA 0.314 55.163 54.840 0.014 0.000 0.856 1 L CB 0.007 42.073 42.059 0.012 0.000 0.985 1 L HN 0.553 nan 8.230 nan 0.000 0.456 2 S N 1.022 116.737 115.700 0.025 0.000 2.549 2 S HA 0.283 4.755 4.470 0.004 0.000 0.283 2 S C 0.043 174.673 174.600 0.050 0.000 1.320 2 S CA -0.308 57.915 58.200 0.038 0.000 1.058 2 S CB 0.613 63.834 63.200 0.035 0.000 0.882 2 S HN 0.089 nan 8.310 nan 0.000 0.498 3 L N 3.454 124.722 121.223 0.076 0.000 2.334 3 L HA 0.462 4.804 4.340 0.004 0.000 0.277 3 L C 0.231 177.181 176.870 0.132 0.000 1.075 3 L CA -0.331 54.559 54.840 0.083 0.000 0.804 3 L CB 0.665 42.770 42.059 0.077 0.000 1.174 3 L HN 0.483 nan 8.230 nan 0.000 0.438 4 K N 4.549 125.005 120.400 0.093 0.000 2.463 4 K HA 0.657 4.979 4.320 0.004 0.000 0.255 4 K C -1.280 175.373 176.600 0.090 0.000 0.942 4 K CA -0.411 55.955 56.287 0.131 0.000 0.814 4 K CB 2.414 34.968 32.500 0.091 0.000 1.122 4 K HN 0.430 nan 8.250 nan 0.000 0.425 5 I N 2.016 122.682 120.570 0.161 0.000 2.466 5 I HA 0.408 4.580 4.170 0.004 0.000 0.289 5 I C -0.485 175.825 176.117 0.321 0.000 1.026 5 I CA -1.022 60.341 61.300 0.105 0.000 1.078 5 I CB 2.075 39.956 38.000 -0.198 0.000 1.249 5 I HN 0.610 nan 8.210 nan 0.000 0.429 6 A N 6.400 129.319 122.820 0.165 0.000 2.290 6 A HA 0.720 5.042 4.320 0.004 0.000 0.310 6 A C -0.953 176.573 177.584 -0.096 0.000 1.202 6 A CA -0.416 51.684 52.037 0.105 0.000 0.837 6 A CB 1.040 20.067 19.000 0.045 0.000 1.139 6 A HN 0.626 nan 8.150 nan 0.000 0.509 7 L N 3.749 124.765 121.223 -0.346 0.000 2.296 7 L HA 0.677 5.020 4.340 0.004 0.000 0.286 7 L C -0.924 175.786 176.870 -0.266 0.000 1.023 7 L CA -0.101 54.401 54.840 -0.564 0.000 0.812 7 L CB 0.774 42.065 42.059 -1.280 0.000 1.223 7 L HN 0.573 nan 8.230 nan 0.000 0.421 8 I N 4.852 125.318 120.570 -0.175 0.000 2.382 8 I HA 0.572 4.744 4.170 0.004 0.000 0.286 8 I C -0.229 175.833 176.117 -0.091 0.000 1.002 8 I CA -0.219 61.022 61.300 -0.097 0.000 1.135 8 I CB 1.549 39.516 38.000 -0.055 0.000 1.288 8 I HN 0.697 nan 8.210 nan 0.000 0.448 9 S N 4.013 119.667 115.700 -0.076 0.000 2.588 9 S HA 0.349 4.821 4.470 0.004 0.000 0.269 9 S C -0.476 174.099 174.600 -0.042 0.000 1.157 9 S CA -0.504 57.660 58.200 -0.062 0.000 0.824 9 S CB 2.067 65.222 63.200 -0.074 0.000 1.126 9 S HN 0.666 nan 8.310 nan 0.000 0.464 10 Q N 1.014 120.794 119.800 -0.032 0.000 2.219 10 Q HA 0.258 4.600 4.340 0.004 0.000 0.209 10 Q C -0.166 175.827 176.000 -0.012 0.000 0.854 10 Q CA -0.182 55.607 55.803 -0.023 0.000 0.960 10 Q CB 0.309 29.031 28.738 -0.026 0.000 1.116 10 Q HN 0.494 nan 8.270 nan 0.000 0.500 11 N N 1.660 120.354 118.700 -0.009 0.000 2.437 11 N HA -0.011 4.731 4.740 0.004 0.000 0.243 11 N C 0.460 175.976 175.510 0.010 0.000 1.041 11 N CA 0.183 53.235 53.050 0.004 0.000 0.940 11 N CB 0.918 39.409 38.487 0.007 0.000 1.133 11 N HN 0.101 nan 8.380 nan 0.000 0.506 12 E N 2.849 123.058 120.200 0.015 0.000 2.118 12 E HA -0.162 4.190 4.350 0.004 0.000 0.195 12 E C 0.830 177.449 176.600 0.032 0.000 0.992 12 E CA 1.101 57.514 56.400 0.021 0.000 0.804 12 E CB 0.105 29.816 29.700 0.019 0.000 0.741 12 E HN 0.593 nan 8.360 nan 0.000 0.458 13 N N 0.709 119.429 118.700 0.034 0.000 2.142 13 N HA -0.075 4.667 4.740 0.004 0.000 0.186 13 N C 2.078 177.622 175.510 0.057 0.000 1.023 13 N CA 0.632 53.708 53.050 0.043 0.000 0.852 13 N CB -0.368 38.144 38.487 0.042 0.000 0.998 13 N HN 0.171 nan 8.380 nan 0.000 0.424 14 L N 0.407 121.661 121.223 0.051 0.000 2.046 14 L HA -0.096 4.246 4.340 0.004 0.000 0.208 14 L C 2.115 179.036 176.870 0.084 0.000 1.077 14 L CA 0.813 55.691 54.840 0.064 0.000 0.747 14 L CB -0.469 41.607 42.059 0.028 0.000 0.896 14 L HN 0.131 nan 8.230 nan 0.000 0.432 15 L N -0.326 120.929 121.223 0.053 0.000 2.083 15 L HA -0.230 4.112 4.340 0.004 0.000 0.209 15 L C 2.453 179.393 176.870 0.115 0.000 1.083 15 L CA 1.342 56.223 54.840 0.068 0.000 0.752 15 L CB -0.676 41.403 42.059 0.034 0.000 0.899 15 L HN 0.430 nan 8.230 nan 0.000 0.433 16 N N 0.479 119.231 118.700 0.087 0.000 2.216 16 N HA -0.177 4.565 4.740 0.004 0.000 0.183 16 N C 1.967 177.531 175.510 0.091 0.000 1.017 16 N CA 0.865 53.962 53.050 0.078 0.000 0.861 16 N CB 0.192 38.711 38.487 0.052 0.000 0.986 16 N HN 0.190 nan 8.380 nan 0.000 0.428 17 L N 0.530 121.819 121.223 0.111 0.000 2.109 17 L HA 0.002 4.344 4.340 0.004 0.000 0.207 17 L C 2.006 178.969 176.870 0.154 0.000 1.086 17 L CA 1.189 56.096 54.840 0.111 0.000 0.760 17 L CB -1.028 41.099 42.059 0.113 0.000 0.910 17 L HN 0.074 nan 8.230 nan 0.000 0.437 18 F N 1.634 121.610 119.950 0.044 0.000 2.095 18 F HA -0.103 4.440 4.527 0.026 0.000 0.298 18 F C -0.615 175.200 175.800 0.026 0.000 1.104 18 F CA 1.578 59.622 58.000 0.073 0.000 1.232 18 F CB -1.646 37.412 39.000 0.097 0.000 0.987 18 F HN 0.186 nan 8.300 nan 0.000 0.475 19 P HA -0.149 nan 4.420 nan 0.000 0.220 19 P C 1.064 178.238 177.300 -0.210 0.000 1.148 19 P CA 1.834 64.829 63.100 -0.175 0.000 0.803 19 P CB -0.153 31.521 31.700 -0.044 0.000 0.782 20 K N -0.392 119.940 120.400 -0.114 0.000 2.057 20 K HA -0.010 4.312 4.320 0.004 0.000 0.206 20 K C 2.046 178.557 176.600 -0.148 0.000 1.050 20 K CA 1.033 57.258 56.287 -0.104 0.000 0.935 20 K CB -0.610 31.867 32.500 -0.039 0.000 0.715 20 K HN 0.171 nan 8.250 nan 0.000 0.439 21 L N 0.593 121.727 121.223 -0.148 0.000 2.141 21 L HA -0.095 4.247 4.340 0.004 0.000 0.209 21 L C 2.559 179.221 176.870 -0.345 0.000 1.094 21 L CA 0.749 55.504 54.840 -0.142 0.000 0.763 21 L CB -0.605 41.450 42.059 -0.007 0.000 0.908 21 L HN 0.185 nan 8.230 nan 0.000 0.437 22 A N 0.367 122.759 122.820 -0.714 0.000 1.972 22 A HA -0.138 4.185 4.320 0.004 0.000 0.219 22 A C 2.276 179.415 177.584 -0.741 0.000 1.169 22 A CA 1.243 52.446 52.037 -1.390 0.000 0.635 22 A CB -0.537 17.520 19.000 -1.571 0.000 0.810 22 A HN 0.357 nan 8.150 nan 0.000 0.446 23 L N -0.882 120.089 121.223 -0.420 0.000 2.046 23 L HA -0.202 4.140 4.340 0.004 0.000 0.208 23 L C 2.611 179.375 176.870 -0.178 0.000 1.077 23 L CA 1.653 56.344 54.840 -0.248 0.000 0.747 23 L CB -0.661 41.298 42.059 -0.167 0.000 0.896 23 L HN 0.482 nan 8.230 nan 0.000 0.432 24 E N 0.120 120.227 120.200 -0.154 0.000 2.051 24 E HA -0.185 4.167 4.350 0.004 0.000 0.192 24 E C 1.560 178.125 176.600 -0.059 0.000 0.991 24 E CA 0.983 57.334 56.400 -0.082 0.000 0.799 24 E CB 0.141 29.811 29.700 -0.051 0.000 0.748 24 E HN 0.267 nan 8.360 nan 0.000 0.449 25 K N 0.608 120.966 120.400 -0.069 0.000 2.387 25 K HA 0.043 4.365 4.320 0.004 0.000 0.198 25 K C 0.097 176.734 176.600 0.061 0.000 1.022 25 K CA -0.116 56.201 56.287 0.049 0.000 1.128 25 K CB 0.056 32.688 32.500 0.220 0.000 0.853 25 K HN 0.025 nan 8.250 nan 0.000 0.523 26 N N 1.259 119.911 118.700 -0.081 0.000 2.696 26 N HA -0.220 4.522 4.740 0.004 0.000 0.256 26 N C -1.134 174.395 175.510 0.032 0.000 1.031 26 N CA 0.430 53.444 53.050 -0.061 0.000 0.730 26 N CB -1.519 36.962 38.487 -0.010 0.000 0.894 26 N HN 0.302 nan 8.380 nan 0.000 0.544 27 F N -1.457 118.449 119.950 -0.073 0.000 2.620 27 F HA 0.726 5.253 4.527 0.001 0.000 0.320 27 F C 0.045 175.797 175.800 -0.080 0.000 1.069 27 F CA -1.545 56.416 58.000 -0.065 0.000 0.953 27 F CB 0.939 39.903 39.000 -0.060 0.000 1.322 27 F HN -0.075 nan 8.300 nan 0.000 0.479 28 I N 3.948 124.616 120.570 0.164 0.000 2.352 28 I HA 0.296 4.468 4.170 0.004 0.000 0.290 28 I C -2.233 174.005 176.117 0.201 0.000 1.036 28 I CA -1.836 59.504 61.300 0.067 0.000 1.336 28 I CB 1.098 39.147 38.000 0.082 0.000 1.407 28 I HN 0.370 nan 8.210 nan 0.000 0.497 29 P HA 0.436 nan 4.420 nan 0.000 0.288 29 P C -0.916 176.542 177.300 0.263 0.000 1.267 29 P CA -0.390 62.835 63.100 0.209 0.000 0.815 29 P CB 1.699 33.363 31.700 -0.060 0.000 0.989 30 I N 2.069 122.872 120.570 0.388 0.000 2.498 30 I HA 0.407 4.579 4.170 0.004 0.000 0.290 30 I C 0.419 176.679 176.117 0.239 0.000 1.032 30 I CA -0.127 61.316 61.300 0.237 0.000 1.073 30 I CB 2.057 40.153 38.000 0.160 0.000 1.251 30 I HN 0.333 nan 8.210 nan 0.000 0.426 31 T N 2.681 117.328 114.554 0.155 0.000 2.841 31 T HA 0.765 5.117 4.350 0.004 0.000 0.283 31 T C -0.580 174.141 174.700 0.035 0.000 1.000 31 T CA -0.963 61.182 62.100 0.076 0.000 0.977 31 T CB 1.842 70.772 68.868 0.104 0.000 0.979 31 T HN 0.302 nan 8.240 nan 0.000 0.446 32 K N 2.095 122.493 120.400 -0.004 0.000 2.501 32 K HA 0.468 4.790 4.320 0.004 0.000 0.252 32 K C -0.975 175.614 176.600 -0.018 0.000 0.934 32 K CA -0.709 55.577 56.287 -0.002 0.000 0.797 32 K CB 2.406 34.907 32.500 0.001 0.000 1.270 32 K HN 0.735 nan 8.250 nan 0.000 0.431 33 T N 1.580 116.127 114.554 -0.011 0.000 2.762 33 T HA 0.661 5.013 4.350 0.004 0.000 0.303 33 T C -0.562 174.124 174.700 -0.023 0.000 0.977 33 T CA -0.387 61.702 62.100 -0.018 0.000 0.961 33 T CB 0.577 69.438 68.868 -0.010 0.000 0.944 33 T HN 0.668 nan 8.240 nan 0.000 0.481 34 A N 2.780 125.580 122.820 -0.033 0.000 2.566 34 A HA 0.860 5.183 4.320 0.004 0.000 0.290 34 A C -0.618 176.933 177.584 -0.055 0.000 1.071 34 A CA -0.945 51.067 52.037 -0.041 0.000 0.658 34 A CB 1.083 20.064 19.000 -0.033 0.000 1.285 34 A HN 0.879 nan 8.150 nan 0.000 0.427 35 S N -0.214 115.440 115.700 -0.076 0.000 2.618 35 S HA 0.856 5.328 4.470 0.004 0.000 0.277 35 S C 0.285 174.783 174.600 -0.169 0.000 1.138 35 S CA -0.088 58.049 58.200 -0.105 0.000 0.844 35 S CB 0.472 63.610 63.200 -0.102 0.000 1.127 35 S HN 2.122 nan 8.310 nan 0.000 0.474 36 L N -0.650 120.423 121.223 -0.251 0.000 6.519 36 L HA -0.345 3.997 4.340 0.004 0.000 0.053 36 L C 1.976 178.547 176.870 -0.498 0.000 1.992 36 L CA 1.512 56.006 54.840 -0.577 0.000 1.661 36 L CB -2.174 39.525 42.059 -0.599 0.000 2.744 36 L HN 0.903 nan 8.230 nan 0.000 1.041 37 T N -0.789 113.455 114.554 -0.517 0.000 2.746 37 T HA -0.214 4.139 4.350 0.004 0.000 0.267 37 T C 1.706 176.360 174.700 -0.076 0.000 1.039 37 T CA 2.031 64.027 62.100 -0.174 0.000 1.142 37 T CB -0.308 68.509 68.868 -0.085 0.000 0.866 37 T HN 0.419 nan 8.240 nan 0.000 0.444 38 R N 0.998 121.441 120.500 -0.095 0.000 2.096 38 R HA -0.035 4.307 4.340 0.004 0.000 0.235 38 R C 2.555 178.838 176.300 -0.029 0.000 1.127 38 R CA 1.405 57.475 56.100 -0.051 0.000 0.968 38 R CB -0.460 29.806 30.300 -0.056 0.000 0.861 38 R HN 0.364 nan 8.270 nan 0.000 0.440 39 A N 0.390 123.183 122.820 -0.046 0.000 1.933 39 A HA -0.195 4.127 4.320 0.004 0.000 0.218 39 A C 2.172 179.774 177.584 0.029 0.000 1.175 39 A CA 1.949 53.976 52.037 -0.017 0.000 0.628 39 A CB -0.720 18.258 19.000 -0.036 0.000 0.814 39 A HN 0.625 nan 8.150 nan 0.000 0.444 40 S N -0.200 115.531 115.700 0.050 0.000 2.402 40 S HA -0.180 4.292 4.470 0.004 0.000 0.229 40 S C 1.941 176.615 174.600 0.124 0.000 1.021 40 S CA 1.513 59.780 58.200 0.112 0.000 0.974 40 S CB -0.322 62.978 63.200 0.166 0.000 0.800 40 S HN 0.631 nan 8.310 nan 0.000 0.484 41 K N 1.059 121.505 120.400 0.075 0.000 2.057 41 K HA 0.035 4.357 4.320 0.004 0.000 0.206 41 K C 2.073 178.746 176.600 0.122 0.000 1.050 41 K CA 1.508 57.843 56.287 0.079 0.000 0.935 41 K CB -0.346 32.167 32.500 0.022 0.000 0.715 41 K HN 0.477 nan 8.250 nan 0.000 0.439 42 I N 1.030 121.648 120.570 0.079 0.000 2.252 42 I HA -0.238 3.934 4.170 0.004 0.000 0.245 42 I C 2.483 178.650 176.117 0.084 0.000 1.102 42 I CA 1.129 62.471 61.300 0.070 0.000 1.385 42 I CB -0.327 37.694 38.000 0.035 0.000 1.064 42 I HN 0.258 nan 8.210 nan 0.000 0.414 43 A N 0.581 123.453 122.820 0.087 0.000 1.908 43 A HA -0.275 4.048 4.320 0.004 0.000 0.218 43 A C 2.264 179.903 177.584 0.093 0.000 1.181 43 A CA 1.559 53.642 52.037 0.075 0.000 0.627 43 A CB -1.069 17.975 19.000 0.074 0.000 0.818 43 A HN 0.454 nan 8.150 nan 0.000 0.445 44 F N 1.021 120.980 119.950 0.016 0.000 2.134 44 F HA -0.056 4.471 4.527 -0.001 0.000 0.299 44 F C 2.303 178.112 175.800 0.014 0.000 1.097 44 F CA 1.618 59.628 58.000 0.016 0.000 1.264 44 F CB -0.454 38.558 39.000 0.019 0.000 1.001 44 F HN 0.223 nan 8.300 nan 0.000 0.479 45 G N -0.052 108.874 108.800 0.210 0.000 2.443 45 G HA2 -0.159 3.803 3.960 0.004 0.000 0.219 45 G HA3 -0.159 3.803 3.960 0.004 0.000 0.219 45 G C 1.566 176.475 174.900 0.015 0.000 1.131 45 G CA 0.775 45.947 45.100 0.120 0.000 0.775 45 G HN 0.425 nan 8.290 nan 0.000 0.547 46 L N 0.487 121.711 121.223 0.001 0.000 2.529 46 L HA 0.069 4.411 4.340 0.004 0.000 0.223 46 L C 3.001 179.841 176.870 -0.050 0.000 1.113 46 L CA 0.564 55.397 54.840 -0.012 0.000 0.861 46 L CB -0.023 42.042 42.059 0.010 0.000 1.012 46 L HN 0.423 nan 8.230 nan 0.000 0.461 47 Q N -0.710 119.023 119.800 -0.112 0.000 2.224 47 Q HA -0.183 4.159 4.340 0.004 0.000 0.203 47 Q C 0.707 176.641 176.000 -0.109 0.000 0.970 47 Q CA 1.427 57.155 55.803 -0.125 0.000 0.865 47 Q CB -0.124 28.495 28.738 -0.198 0.000 0.922 47 Q HN 0.325 nan 8.270 nan 0.000 0.445 48 D N 0.946 121.278 120.400 -0.114 0.000 2.340 48 D HA -0.012 4.631 4.640 0.004 0.000 0.220 48 D C 0.545 176.820 176.300 -0.042 0.000 1.039 48 D CA 0.517 54.469 54.000 -0.079 0.000 0.866 48 D CB 0.336 41.087 40.800 -0.082 0.000 0.913 48 D HN 0.541 nan 8.370 nan 0.000 0.523 49 E N -0.149 120.032 120.200 -0.032 0.000 2.526 49 E HA 0.099 4.452 4.350 0.004 0.000 0.208 49 E C 0.516 177.119 176.600 0.005 0.000 0.997 49 E CA -0.055 56.340 56.400 -0.008 0.000 0.961 49 E CB 1.521 31.222 29.700 0.002 0.000 1.030 49 E HN 0.068 nan 8.360 nan 0.000 0.483 50 V N -2.609 117.304 119.914 -0.001 0.000 3.102 50 V HA 0.347 4.469 4.120 0.004 0.000 0.312 50 V C -0.100 175.992 176.094 -0.003 0.000 1.135 50 V CA -0.861 61.447 62.300 0.013 0.000 1.022 50 V CB 2.255 34.094 31.823 0.027 0.000 1.056 50 V HN -0.179 nan 8.190 nan 0.000 0.436 51 D N 1.181 121.580 120.400 -0.002 0.000 2.271 51 D HA 0.448 5.090 4.640 0.004 0.000 0.206 51 D C 0.623 176.906 176.300 -0.028 0.000 0.967 51 D CA 1.675 55.665 54.000 -0.017 0.000 0.867 51 D CB 1.364 42.153 40.800 -0.018 0.000 0.960 51 D HN 1.017 nan 8.370 nan 0.000 0.509 52 A N 0.186 122.988 122.820 -0.029 0.000 2.601 52 A HA 0.624 4.946 4.320 0.004 0.000 0.291 52 A C -1.627 175.943 177.584 -0.022 0.000 1.075 52 A CA -0.606 51.411 52.037 -0.034 0.000 0.671 52 A CB 1.151 20.117 19.000 -0.056 0.000 1.277 52 A HN -0.000 nan 8.150 nan 0.000 0.417 53 I N 0.979 121.535 120.570 -0.023 0.000 2.509 53 I HA 0.503 4.675 4.170 0.004 0.000 0.293 53 I C -0.876 175.217 176.117 -0.040 0.000 1.020 53 I CA -0.456 60.828 61.300 -0.026 0.000 1.088 53 I CB 1.949 39.940 38.000 -0.016 0.000 1.267 53 I HN 0.510 nan 8.210 nan 0.000 0.430 54 I N 4.936 125.462 120.570 -0.074 0.000 2.474 54 I HA 0.547 4.719 4.170 0.004 0.000 0.294 54 I C -0.068 175.987 176.117 -0.104 0.000 1.005 54 I CA -0.062 61.187 61.300 -0.085 0.000 1.113 54 I CB 1.973 39.910 38.000 -0.105 0.000 1.289 54 I HN 0.727 nan 8.210 nan 0.000 0.436 55 S N 5.461 121.123 115.700 -0.063 0.000 2.727 55 S HA 0.706 5.178 4.470 0.004 0.000 0.278 55 S C -0.987 173.595 174.600 -0.030 0.000 1.186 55 S CA -1.035 57.131 58.200 -0.056 0.000 0.836 55 S CB 2.428 65.605 63.200 -0.038 0.000 1.186 55 S HN 0.667 nan 8.310 nan 0.000 0.499 56 R N -0.627 119.858 120.500 -0.024 0.000 2.744 56 R HA 0.641 4.984 4.340 0.004 0.000 0.279 56 R C 0.898 177.194 176.300 -0.008 0.000 0.977 56 R CA 0.514 56.611 56.100 -0.006 0.000 0.906 56 R CB 1.154 31.452 30.300 -0.003 0.000 1.197 56 R HN 1.721 nan 8.270 nan 0.000 0.463 57 G N 1.565 110.372 108.800 0.012 0.000 2.614 57 G HA2 -0.443 3.519 3.960 0.004 0.000 0.303 57 G HA3 -0.443 3.519 3.960 0.004 0.000 0.303 57 G C 0.841 175.685 174.900 -0.092 0.000 1.270 57 G CA 0.662 45.764 45.100 0.004 0.000 0.988 57 G HN 0.906 nan 8.290 nan 0.000 0.551 58 A N -1.886 120.748 122.820 -0.309 0.000 1.940 58 A HA 0.053 4.375 4.320 0.004 0.000 0.219 58 A C 2.612 180.073 177.584 -0.204 0.000 1.176 58 A CA 3.284 54.865 52.037 -0.760 0.000 0.631 58 A CB -1.142 17.207 19.000 -1.084 0.000 0.814 58 A HN 1.341 nan 8.150 nan 0.000 0.446 59 T N 0.627 115.118 114.554 -0.106 0.000 2.759 59 T HA -0.186 4.166 4.350 0.004 0.000 0.269 59 T C 2.311 177.041 174.700 0.051 0.000 1.042 59 T CA 2.080 64.169 62.100 -0.018 0.000 1.140 59 T CB -0.462 68.375 68.868 -0.052 0.000 0.864 59 T HN 0.850 nan 8.240 nan 0.000 0.455 60 S N 1.306 117.017 115.700 0.018 0.000 2.399 60 S HA -0.154 4.319 4.470 0.004 0.000 0.231 60 S C 1.835 176.470 174.600 0.058 0.000 1.022 60 S CA 1.096 59.316 58.200 0.034 0.000 0.983 60 S CB -0.380 62.833 63.200 0.022 0.000 0.803 60 S HN 0.380 nan 8.310 nan 0.000 0.480 61 D N 0.266 120.707 120.400 0.068 0.000 2.117 61 D HA -0.056 4.586 4.640 0.004 0.000 0.198 61 D C 1.650 177.958 176.300 0.013 0.000 0.982 61 D CA 1.089 55.124 54.000 0.059 0.000 0.828 61 D CB -0.229 40.646 40.800 0.126 0.000 0.967 61 D HN 0.501 nan 8.370 nan 0.000 0.464 62 Y N 1.050 121.347 120.300 -0.005 0.000 2.181 62 Y HA -0.120 4.428 4.550 -0.003 0.000 0.288 62 Y C 2.475 178.388 175.900 0.022 0.000 1.146 62 Y CA 0.815 58.920 58.100 0.008 0.000 1.164 62 Y CB -0.217 38.236 38.460 -0.012 0.000 0.982 62 Y HN 0.001 nan 8.280 nan 0.000 0.515 63 I N -0.263 120.404 120.570 0.161 0.000 2.233 63 I HA -0.283 3.889 4.170 0.004 0.000 0.243 63 I C 2.471 178.634 176.117 0.077 0.000 1.093 63 I CA 1.358 62.723 61.300 0.108 0.000 1.380 63 I CB -0.340 37.703 38.000 0.072 0.000 1.067 63 I HN 0.093 nan 8.210 nan 0.000 0.413 64 K N 1.548 121.980 120.400 0.054 0.000 2.097 64 K HA -0.180 4.142 4.320 0.004 0.000 0.206 64 K C 1.874 178.494 176.600 0.034 0.000 1.049 64 K CA 1.406 57.715 56.287 0.036 0.000 0.933 64 K CB 0.075 32.591 32.500 0.027 0.000 0.717 64 K HN 0.217 nan 8.250 nan 0.000 0.442 65 K N -0.140 120.274 120.400 0.024 0.000 2.486 65 K HA -0.015 4.307 4.320 0.004 0.000 0.194 65 K C 1.395 178.023 176.600 0.048 0.000 1.033 65 K CA 1.119 57.414 56.287 0.013 0.000 1.004 65 K CB 0.358 32.835 32.500 -0.037 0.000 0.798 65 K HN 0.216 nan 8.250 nan 0.000 0.495 66 S N -0.817 114.936 115.700 0.089 0.000 2.632 66 S HA 0.086 4.558 4.470 0.004 0.000 0.237 66 S C 0.436 175.176 174.600 0.233 0.000 1.037 66 S CA -0.646 57.649 58.200 0.160 0.000 1.009 66 S CB 0.054 63.354 63.200 0.168 0.000 0.974 66 S HN 0.041 nan 8.310 nan 0.000 0.544 67 V N 0.505 120.497 119.914 0.129 0.000 2.881 67 V HA 0.834 4.956 4.120 0.004 0.000 0.316 67 V C 0.648 176.754 176.094 0.020 0.000 1.070 67 V CA -0.109 62.226 62.300 0.057 0.000 0.976 67 V CB 1.778 33.612 31.823 0.018 0.000 1.038 67 V HN 0.274 nan 8.190 nan 0.000 0.446 68 S N 2.271 117.957 115.700 -0.023 0.000 2.540 68 S HA 0.329 4.801 4.470 0.004 0.000 0.218 68 S C 0.590 175.175 174.600 -0.024 0.000 0.977 68 S CA 0.252 58.442 58.200 -0.017 0.000 0.918 68 S CB -0.743 62.443 63.200 -0.023 0.000 0.806 68 S HN 1.019 nan 8.310 nan 0.000 0.496 69 I N -1.328 119.222 120.570 -0.033 0.000 2.934 69 I HA 0.617 4.790 4.170 0.004 0.000 0.315 69 I C -2.974 173.132 176.117 -0.018 0.000 0.997 69 I CA -3.046 58.236 61.300 -0.029 0.000 1.184 69 I CB -0.115 37.862 38.000 -0.039 0.000 1.400 69 I HN -0.264 nan 8.210 nan 0.000 0.549 70 P HA 0.019 nan 4.420 nan 0.000 0.263 70 P C -0.866 176.426 177.300 -0.014 0.000 1.195 70 P CA 0.234 63.324 63.100 -0.015 0.000 0.762 70 P CB 0.536 32.224 31.700 -0.021 0.000 0.799 71 S N 3.563 119.259 115.700 -0.006 0.000 2.596 71 S HA 0.581 5.053 4.470 0.004 0.000 0.318 71 S C -0.698 173.901 174.600 -0.001 0.000 1.097 71 S CA -0.635 57.564 58.200 -0.002 0.000 1.080 71 S CB -0.197 63.009 63.200 0.010 0.000 0.991 71 S HN 0.105 nan 8.310 nan 0.000 0.471 72 I N 3.606 124.171 120.570 -0.007 0.000 2.412 72 I HA 0.431 4.604 4.170 0.004 0.000 0.296 72 I C 0.302 176.419 176.117 -0.000 0.000 0.987 72 I CA -0.082 61.216 61.300 -0.003 0.000 1.180 72 I CB 1.999 39.994 38.000 -0.009 0.000 1.340 72 I HN 0.550 nan 8.210 nan 0.000 0.455 73 S N 6.250 121.956 115.700 0.011 0.000 2.442 73 S HA 0.608 5.080 4.470 0.004 0.000 0.297 73 S C -0.239 174.373 174.600 0.020 0.000 1.131 73 S CA -0.596 57.614 58.200 0.016 0.000 1.092 73 S CB 0.217 63.435 63.200 0.030 0.000 0.998 73 S HN 0.386 nan 8.310 nan 0.000 0.478 74 I N 5.692 126.272 120.570 0.016 0.000 2.452 74 I HA 0.171 4.343 4.170 0.004 0.000 0.287 74 I C 0.383 176.522 176.117 0.037 0.000 1.079 74 I CA -0.392 60.924 61.300 0.027 0.000 1.387 74 I CB 0.465 38.478 38.000 0.022 0.000 1.404 74 I HN 0.348 nan 8.210 nan 0.000 0.522 75 K N 6.019 126.446 120.400 0.044 0.000 2.298 75 K HA 0.284 4.606 4.320 0.004 0.000 0.280 75 K C -0.472 176.164 176.600 0.060 0.000 1.032 75 K CA -0.543 55.776 56.287 0.053 0.000 0.958 75 K CB 1.164 33.695 32.500 0.052 0.000 0.978 75 K HN 0.282 nan 8.250 nan 0.000 0.472 76 V N 3.405 123.360 119.914 0.068 0.000 2.521 76 V HA 0.026 4.148 4.120 0.004 0.000 0.286 76 V C 1.072 177.213 176.094 0.079 0.000 1.034 76 V CA -0.217 62.127 62.300 0.073 0.000 1.045 76 V CB 0.338 32.209 31.823 0.081 0.000 0.974 76 V HN 0.907 nan 8.190 nan 0.000 0.480 77 T N 2.493 117.099 114.554 0.086 0.000 2.912 77 T HA 0.449 4.801 4.350 0.004 0.000 0.280 77 T C 1.036 175.800 174.700 0.107 0.000 0.989 77 T CA -0.726 61.433 62.100 0.099 0.000 0.995 77 T CB 1.400 70.340 68.868 0.120 0.000 1.077 77 T HN 0.477 nan 8.240 nan 0.000 0.531 78 R N -0.500 120.070 120.500 0.117 0.000 2.081 78 R HA 0.068 4.410 4.340 0.004 0.000 0.235 78 R C 1.954 178.348 176.300 0.156 0.000 1.131 78 R CA 1.356 57.527 56.100 0.118 0.000 0.960 78 R CB -0.611 29.756 30.300 0.112 0.000 0.856 78 R HN 0.639 nan 8.270 nan 0.000 0.436 79 F N 1.877 121.843 119.950 0.027 0.000 2.206 79 F HA -0.122 4.406 4.527 0.002 0.000 0.298 79 F C 1.488 177.307 175.800 0.031 0.000 1.090 79 F CA 1.312 59.325 58.000 0.021 0.000 1.323 79 F CB -0.066 38.941 39.000 0.012 0.000 1.028 79 F HN -0.050 nan 8.300 nan 0.000 0.492 80 D N -0.424 120.024 120.400 0.080 0.000 2.123 80 D HA -0.174 4.468 4.640 0.004 0.000 0.196 80 D C 2.241 178.515 176.300 -0.042 0.000 0.992 80 D CA 2.058 56.058 54.000 -0.001 0.000 0.833 80 D CB -0.664 40.172 40.800 0.060 0.000 0.954 80 D HN 0.261 nan 8.370 nan 0.000 0.455 81 T N 0.925 115.480 114.554 0.001 0.000 2.777 81 T HA -0.124 4.228 4.350 0.004 0.000 0.266 81 T C 1.969 176.654 174.700 -0.026 0.000 1.040 81 T CA 0.845 62.952 62.100 0.011 0.000 1.141 81 T CB -0.167 68.728 68.868 0.044 0.000 0.868 81 T HN 0.142 nan 8.240 nan 0.000 0.444 82 M N 0.679 120.236 119.600 -0.071 0.000 2.159 82 M HA -0.110 4.373 4.480 0.004 0.000 0.263 82 M C 2.373 178.579 176.300 -0.157 0.000 1.063 82 M CA 1.558 56.798 55.300 -0.100 0.000 1.110 82 M CB -0.089 32.445 32.600 -0.110 0.000 1.374 82 M HN 0.092 nan 8.290 nan 0.000 0.411 83 R N -0.180 120.131 120.500 -0.315 0.000 2.081 83 R HA -0.115 4.228 4.340 0.004 0.000 0.235 83 R C 2.259 178.551 176.300 -0.014 0.000 1.131 83 R CA 1.596 57.564 56.100 -0.220 0.000 0.960 83 R CB -0.533 29.595 30.300 -0.288 0.000 0.856 83 R HN 0.486 nan 8.270 nan 0.000 0.436 84 A N 0.436 123.243 122.820 -0.022 0.000 1.898 84 A HA -0.085 4.238 4.320 0.004 0.000 0.216 84 A C 2.325 179.933 177.584 0.039 0.000 1.181 84 A CA 1.182 53.231 52.037 0.020 0.000 0.620 84 A CB -0.425 18.591 19.000 0.027 0.000 0.819 84 A HN 0.112 nan 8.150 nan 0.000 0.442 85 V N -1.186 118.755 119.914 0.044 0.000 2.343 85 V HA -0.279 3.843 4.120 0.004 0.000 0.247 85 V C 2.366 178.496 176.094 0.060 0.000 1.051 85 V CA 2.090 64.423 62.300 0.056 0.000 1.036 85 V CB -1.075 30.783 31.823 0.058 0.000 0.654 85 V HN 0.723 nan 8.190 nan 0.000 0.451 86 Y N 2.011 122.278 120.300 -0.055 0.000 2.114 86 Y HA -0.274 4.275 4.550 -0.000 0.000 0.282 86 Y C 2.476 178.331 175.900 -0.076 0.000 1.165 86 Y CA 2.139 60.200 58.100 -0.063 0.000 1.148 86 Y CB -0.421 37.989 38.460 -0.084 0.000 0.972 86 Y HN 0.289 nan 8.280 nan 0.000 0.504 87 N N 0.379 118.973 118.700 -0.176 0.000 2.188 87 N HA -0.118 4.624 4.740 0.004 0.000 0.184 87 N C 1.933 177.278 175.510 -0.274 0.000 1.018 87 N CA 1.360 54.243 53.050 -0.278 0.000 0.858 87 N CB -0.690 37.736 38.487 -0.102 0.000 0.989 87 N HN 0.521 nan 8.380 nan 0.000 0.426 88 A N 1.183 123.937 122.820 -0.110 0.000 2.067 88 A HA -0.078 4.244 4.320 0.004 0.000 0.219 88 A C 2.012 179.551 177.584 -0.075 0.000 1.158 88 A CA 0.981 53.024 52.037 0.009 0.000 0.661 88 A CB -0.283 18.792 19.000 0.124 0.000 0.801 88 A HN 0.215 nan 8.150 nan 0.000 0.452 89 K N -0.081 120.221 120.400 -0.163 0.000 2.360 89 K HA -0.164 4.158 4.320 0.004 0.000 0.201 89 K C 2.074 178.532 176.600 -0.236 0.000 1.046 89 K CA 1.229 57.426 56.287 -0.150 0.000 0.945 89 K CB -0.150 32.256 32.500 -0.156 0.000 0.750 89 K HN 0.734 nan 8.250 nan 0.000 0.464 90 R N -0.014 120.235 120.500 -0.419 0.000 2.193 90 R HA -0.103 4.239 4.340 0.004 0.000 0.229 90 R C 1.204 177.215 176.300 -0.481 0.000 1.110 90 R CA 1.302 57.105 56.100 -0.494 0.000 0.988 90 R CB -0.361 29.544 30.300 -0.657 0.000 0.871 90 R HN 0.078 nan 8.270 nan 0.000 0.458 91 F N 0.792 120.590 119.950 -0.253 0.000 2.569 91 F HA 0.374 4.900 4.527 -0.001 0.000 0.295 91 F C 1.398 177.096 175.800 -0.170 0.000 1.115 91 F CA 0.770 58.560 58.000 -0.350 0.000 1.450 91 F CB 0.398 39.068 39.000 -0.550 0.000 1.107 91 F HN 0.353 nan 8.300 nan 0.000 0.563 92 G N -0.517 108.314 108.800 0.052 0.000 2.337 92 G HA2 0.031 3.993 3.960 0.004 0.000 0.298 92 G HA3 0.031 3.993 3.960 0.004 0.000 0.298 92 G C -0.710 174.215 174.900 0.041 0.000 1.335 92 G CA -0.752 44.380 45.100 0.055 0.000 0.875 92 G HN -0.151 nan 8.290 nan 0.000 0.579 93 N N -0.003 118.722 118.700 0.042 0.000 2.204 93 N HA 0.154 4.896 4.740 0.004 0.000 0.219 93 N C -0.224 175.316 175.510 0.051 0.000 1.151 93 N CA 0.210 53.282 53.050 0.038 0.000 0.867 93 N CB 1.461 39.964 38.487 0.027 0.000 1.043 93 N HN 0.676 nan 8.380 nan 0.000 0.516 94 E N 1.138 121.376 120.200 0.064 0.000 2.185 94 E HA 0.431 4.783 4.350 0.004 0.000 0.261 94 E C -1.193 175.459 176.600 0.086 0.000 0.879 94 E CA -0.413 56.029 56.400 0.070 0.000 0.756 94 E CB 0.899 30.638 29.700 0.066 0.000 1.152 94 E HN 0.013 nan 8.360 nan 0.000 0.416 95 L N 2.342 123.619 121.223 0.091 0.000 2.371 95 L HA 0.811 5.153 4.340 0.004 0.000 0.262 95 L C -0.521 176.432 176.870 0.137 0.000 1.006 95 L CA -1.398 53.504 54.840 0.103 0.000 0.818 95 L CB 2.037 44.153 42.059 0.094 0.000 1.354 95 L HN 0.556 nan 8.230 nan 0.000 0.415 96 A N 1.993 124.902 122.820 0.149 0.000 2.276 96 A HA 0.696 5.018 4.320 0.004 0.000 0.316 96 A C -1.018 176.680 177.584 0.191 0.000 1.229 96 A CA -0.362 51.825 52.037 0.251 0.000 0.851 96 A CB 1.033 20.115 19.000 0.137 0.000 1.165 96 A HN 0.537 nan 8.150 nan 0.000 0.513 97 L N 4.137 125.499 121.223 0.233 0.000 2.280 97 L HA 0.623 4.965 4.340 0.004 0.000 0.287 97 L C -0.865 176.147 176.870 0.237 0.000 1.023 97 L CA -0.148 54.796 54.840 0.174 0.000 0.819 97 L CB 0.661 42.792 42.059 0.120 0.000 1.212 97 L HN 0.586 nan 8.230 nan 0.000 0.420 98 I N 5.474 126.164 120.570 0.199 0.000 2.362 98 I HA 0.670 4.842 4.170 0.004 0.000 0.289 98 I C -0.061 176.236 176.117 0.299 0.000 0.994 98 I CA -0.469 60.981 61.300 0.252 0.000 1.158 98 I CB 1.569 39.646 38.000 0.128 0.000 1.315 98 I HN 0.778 nan 8.210 nan 0.000 0.451 99 A N 5.633 128.650 122.820 0.329 0.000 2.380 99 A HA 0.559 4.881 4.320 0.004 0.000 0.315 99 A C -1.434 176.280 177.584 0.216 0.000 1.101 99 A CA -0.479 51.724 52.037 0.277 0.000 0.771 99 A CB 1.126 20.221 19.000 0.159 0.000 1.287 99 A HN 0.594 nan 8.150 nan 0.000 0.436 100 Y N 2.016 122.236 120.300 -0.133 0.000 2.436 100 Y HA 0.303 4.879 4.550 0.043 0.000 0.343 100 Y C 1.218 176.897 175.900 -0.368 0.000 1.008 100 Y CA 0.570 58.302 58.100 -0.614 0.000 1.241 100 Y CB 0.152 38.309 38.460 -0.506 0.000 1.153 100 Y HN 1.001 nan 8.280 nan 0.000 0.521 101 K N 1.520 121.432 120.400 -0.813 0.000 7.382 101 K HA -0.301 4.021 4.320 0.004 0.000 0.476 101 K C -0.465 175.669 176.600 -0.777 0.000 0.371 101 K CA 2.037 57.799 56.287 -0.874 0.000 1.942 101 K CB -1.031 30.824 32.500 -1.074 0.000 0.717 101 K HN 0.683 nan 8.250 nan 0.000 0.835 102 H N -0.698 118.287 119.070 -0.142 0.000 2.930 102 H HA 0.313 4.869 4.556 0.001 0.000 0.371 102 H C -0.664 174.656 175.328 -0.013 0.000 1.169 102 H CA -0.708 55.302 56.048 -0.064 0.000 1.157 102 H CB 2.010 31.738 29.762 -0.057 0.000 1.789 102 H HN 0.052 nan 8.280 nan 0.000 0.547 103 S N 1.450 117.228 115.700 0.129 0.000 2.558 103 S HA 0.023 4.495 4.470 0.004 0.000 0.288 103 S C 1.561 176.214 174.600 0.088 0.000 1.318 103 S CA -0.201 58.051 58.200 0.088 0.000 1.056 103 S CB 0.438 63.673 63.200 0.058 0.000 0.853 103 S HN 0.399 nan 8.310 nan 0.000 0.505 104 I N 2.199 122.817 120.570 0.081 0.000 2.556 104 I HA 0.125 4.297 4.170 0.004 0.000 0.251 104 I C 0.701 176.855 176.117 0.062 0.000 1.105 104 I CA 0.654 61.999 61.300 0.074 0.000 1.436 104 I CB 0.085 38.135 38.000 0.082 0.000 1.139 104 I HN 0.439 nan 8.210 nan 0.000 0.438 105 V N 0.597 120.546 119.914 0.059 0.000 2.715 105 V HA 0.310 4.432 4.120 0.004 0.000 0.310 105 V C -0.862 175.256 176.094 0.040 0.000 1.054 105 V CA -0.902 61.430 62.300 0.053 0.000 0.928 105 V CB 1.806 33.663 31.823 0.057 0.000 1.007 105 V HN 0.158 nan 8.190 nan 0.000 0.437 106 D N 4.182 124.607 120.400 0.041 0.000 2.401 106 D HA 0.026 4.668 4.640 0.004 0.000 0.254 106 D C 0.883 177.189 176.300 0.011 0.000 1.192 106 D CA 0.020 54.041 54.000 0.035 0.000 0.885 106 D CB 1.677 42.516 40.800 0.064 0.000 1.147 106 D HN 0.769 nan 8.370 nan 0.000 0.478 107 K N 4.354 124.715 120.400 -0.065 0.000 2.217 107 K HA -0.134 4.188 4.320 0.004 0.000 0.202 107 K C 1.565 178.096 176.600 -0.115 0.000 1.051 107 K CA 1.216 57.440 56.287 -0.105 0.000 0.952 107 K CB -0.169 32.236 32.500 -0.158 0.000 0.736 107 K HN 0.442 nan 8.250 nan 0.000 0.453 108 H N 0.776 119.859 119.070 0.022 0.000 2.389 108 H HA -0.050 4.509 4.556 0.006 0.000 0.299 108 H C 1.774 177.116 175.328 0.024 0.000 1.081 108 H CA 1.700 57.760 56.048 0.019 0.000 1.345 108 H CB 0.049 29.819 29.762 0.013 0.000 1.393 108 H HN 0.567 nan 8.280 nan 0.000 0.520 109 E N 0.936 121.218 120.200 0.136 0.000 2.077 109 E HA -0.111 4.241 4.350 0.004 0.000 0.193 109 E C 2.260 178.902 176.600 0.071 0.000 0.989 109 E CA 0.736 57.190 56.400 0.090 0.000 0.800 109 E CB 0.015 29.759 29.700 0.074 0.000 0.746 109 E HN 0.342 nan 8.360 nan 0.000 0.452 110 I N 0.991 121.596 120.570 0.058 0.000 2.127 110 I HA -0.300 3.872 4.170 0.004 0.000 0.241 110 I C 2.369 178.519 176.117 0.055 0.000 1.075 110 I CA 1.518 62.848 61.300 0.051 0.000 1.334 110 I CB -0.456 37.568 38.000 0.040 0.000 1.040 110 I HN 0.181 nan 8.210 nan 0.000 0.405 111 E N 0.990 121.224 120.200 0.056 0.000 2.070 111 E HA -0.260 4.092 4.350 0.004 0.000 0.197 111 E C 2.349 178.987 176.600 0.063 0.000 1.004 111 E CA 1.499 57.935 56.400 0.061 0.000 0.805 111 E CB -0.243 29.502 29.700 0.075 0.000 0.744 111 E HN 0.551 nan 8.360 nan 0.000 0.451 112 A N 0.804 123.665 122.820 0.069 0.000 1.902 112 A HA -0.194 4.128 4.320 0.004 0.000 0.217 112 A C 2.144 179.758 177.584 0.050 0.000 1.181 112 A CA 1.490 53.562 52.037 0.057 0.000 0.623 112 A CB -0.405 18.629 19.000 0.057 0.000 0.818 112 A HN 0.138 nan 8.150 nan 0.000 0.443 113 M N -1.095 118.537 119.600 0.052 0.000 2.123 113 M HA 0.046 4.528 4.480 0.004 0.000 0.263 113 M C 1.601 177.932 176.300 0.052 0.000 1.069 113 M CA 1.292 56.621 55.300 0.049 0.000 1.133 113 M CB -0.154 32.476 32.600 0.050 0.000 1.356 113 M HN 0.297 nan 8.290 nan 0.000 0.415 114 L N -0.950 120.309 121.223 0.060 0.000 2.640 114 L HA 0.269 4.611 4.340 0.004 0.000 0.230 114 L C 0.811 177.720 176.870 0.064 0.000 1.123 114 L CA -0.103 54.781 54.840 0.074 0.000 0.900 114 L CB -0.031 42.082 42.059 0.089 0.000 1.146 114 L HN 0.579 nan 8.230 nan 0.000 0.484 115 G N 1.685 110.517 108.800 0.053 0.000 2.272 115 G HA2 -0.219 3.743 3.960 0.004 0.000 0.280 115 G HA3 -0.219 3.743 3.960 0.004 0.000 0.280 115 G C -0.011 174.915 174.900 0.042 0.000 1.067 115 G CA 0.408 45.535 45.100 0.045 0.000 0.902 115 G HN 0.267 nan 8.290 nan 0.000 0.500 116 V N -3.911 116.030 119.914 0.046 0.000 3.113 116 V HA 0.916 5.038 4.120 0.004 0.000 0.316 116 V C 0.081 176.203 176.094 0.047 0.000 1.125 116 V CA -1.492 60.835 62.300 0.044 0.000 1.026 116 V CB 2.152 34.003 31.823 0.047 0.000 1.080 116 V HN 0.421 nan 8.190 nan 0.000 0.444 117 K N 1.364 121.792 120.400 0.047 0.000 2.235 117 K HA 0.753 5.075 4.320 0.004 0.000 0.266 117 K C -1.521 175.108 176.600 0.048 0.000 0.980 117 K CA -0.678 55.637 56.287 0.047 0.000 0.849 117 K CB 1.457 33.985 32.500 0.047 0.000 1.098 117 K HN 0.797 nan 8.250 nan 0.000 0.445 118 I N 3.763 124.352 120.570 0.032 0.000 2.466 118 I HA 0.269 4.441 4.170 0.004 0.000 0.289 118 I C -0.739 175.377 176.117 -0.002 0.000 1.026 118 I CA -0.859 60.459 61.300 0.030 0.000 1.078 118 I CB 2.091 40.098 38.000 0.012 0.000 1.249 118 I HN 0.481 nan 8.210 nan 0.000 0.429 119 K N 6.082 126.502 120.400 0.033 0.000 2.265 119 K HA 0.331 4.653 4.320 0.004 0.000 0.267 119 K C -0.558 175.987 176.600 -0.091 0.000 0.994 119 K CA -0.485 55.756 56.287 -0.076 0.000 0.860 119 K CB 1.308 33.776 32.500 -0.053 0.000 1.099 119 K HN 0.562 nan 8.250 nan 0.000 0.448 120 E N 4.444 124.506 120.200 -0.230 0.000 2.216 120 E HA 0.245 4.597 4.350 0.004 0.000 0.279 120 E C -1.372 175.050 176.600 -0.296 0.000 0.997 120 E CA -0.582 55.751 56.400 -0.112 0.000 0.817 120 E CB 0.626 30.272 29.700 -0.090 0.000 1.096 120 E HN 0.401 nan 8.360 nan 0.000 0.393 121 F N 3.758 123.735 119.950 0.045 0.000 2.540 121 F HA 0.417 4.944 4.527 0.001 0.000 0.317 121 F C -0.337 175.526 175.800 0.105 0.000 1.104 121 F CA -0.909 57.128 58.000 0.063 0.000 0.913 121 F CB 1.350 40.386 39.000 0.060 0.000 1.170 121 F HN 0.241 nan 8.300 nan 0.000 0.450 122 L N 3.827 125.201 121.223 0.251 0.000 2.334 122 L HA 0.641 4.983 4.340 0.004 0.000 0.276 122 L C -0.838 176.188 176.870 0.261 0.000 1.014 122 L CA -0.967 53.984 54.840 0.186 0.000 0.815 122 L CB 1.779 43.851 42.059 0.023 0.000 1.268 122 L HN 0.621 nan 8.230 nan 0.000 0.428 123 F N -0.403 119.579 119.950 0.053 0.000 2.588 123 F HA 0.602 5.110 4.527 -0.031 0.000 0.314 123 F C 0.136 175.943 175.800 0.011 0.000 1.069 123 F CA -0.586 57.455 58.000 0.067 0.000 0.931 123 F CB 1.867 40.940 39.000 0.122 0.000 1.260 123 F HN 0.234 nan 8.300 nan 0.000 0.465 124 S N 0.693 116.371 115.700 -0.038 0.000 2.666 124 S HA 0.262 4.735 4.470 0.004 0.000 0.239 124 S C -0.201 174.484 174.600 0.141 0.000 1.031 124 S CA 0.121 58.184 58.200 -0.227 0.000 1.015 124 S CB 0.267 63.343 63.200 -0.208 0.000 0.981 124 S HN 0.769 nan 8.310 nan 0.000 0.547 125 S N 0.346 116.284 115.700 0.397 0.000 2.537 125 S HA 0.332 4.804 4.470 0.004 0.000 0.271 125 S C 0.252 175.168 174.600 0.527 0.000 1.148 125 S CA -0.544 57.932 58.200 0.459 0.000 0.868 125 S CB 1.634 64.991 63.200 0.262 0.000 1.115 125 S HN 0.223 nan 8.310 nan 0.000 0.461 126 E N 1.649 122.118 120.200 0.449 0.000 2.130 126 E HA -0.208 4.144 4.350 0.004 0.000 0.196 126 E C 0.380 177.051 176.600 0.118 0.000 0.998 126 E CA 1.896 58.414 56.400 0.197 0.000 0.806 126 E CB -0.073 29.622 29.700 -0.009 0.000 0.738 126 E HN 0.690 nan 8.360 nan 0.000 0.459 127 D N 0.169 120.655 120.400 0.143 0.000 2.371 127 D HA -0.088 4.554 4.640 0.004 0.000 0.221 127 D C 0.983 177.324 176.300 0.068 0.000 0.986 127 D CA 0.631 54.679 54.000 0.081 0.000 0.899 127 D CB 0.043 40.891 40.800 0.081 0.000 0.902 127 D HN 0.410 nan 8.370 nan 0.000 0.530 128 E N -0.365 119.901 120.200 0.109 0.000 2.447 128 E HA 0.085 4.438 4.350 0.004 0.000 0.195 128 E C 1.984 178.580 176.600 -0.008 0.000 1.028 128 E CA -0.144 56.307 56.400 0.086 0.000 0.876 128 E CB 0.437 30.247 29.700 0.182 0.000 0.885 128 E HN 0.275 nan 8.360 nan 0.000 0.500 129 I N 1.444 121.966 120.570 -0.081 0.000 2.179 129 I HA -0.279 3.893 4.170 0.004 0.000 0.242 129 I C 2.740 178.756 176.117 -0.169 0.000 1.088 129 I CA 1.680 62.843 61.300 -0.228 0.000 1.357 129 I CB -0.571 37.247 38.000 -0.304 0.000 1.051 129 I HN 0.222 nan 8.210 nan 0.000 0.409 130 T N -2.392 112.095 114.554 -0.113 0.000 2.746 130 T HA -0.160 4.192 4.350 0.004 0.000 0.267 130 T C 1.815 176.461 174.700 -0.089 0.000 1.039 130 T CA 1.911 63.951 62.100 -0.099 0.000 1.142 130 T CB -0.920 67.904 68.868 -0.072 0.000 0.866 130 T HN 0.230 nan 8.240 nan 0.000 0.444 131 T N 2.080 116.595 114.554 -0.064 0.000 2.777 131 T HA 0.077 4.429 4.350 0.004 0.000 0.266 131 T C 1.787 176.448 174.700 -0.064 0.000 1.040 131 T CA 1.013 63.086 62.100 -0.046 0.000 1.141 131 T CB -0.519 68.341 68.868 -0.013 0.000 0.868 131 T HN 0.167 nan 8.240 nan 0.000 0.444 132 L N 1.161 122.335 121.223 -0.082 0.000 2.046 132 L HA -0.029 4.313 4.340 0.004 0.000 0.208 132 L C 2.053 178.780 176.870 -0.238 0.000 1.077 132 L CA 1.410 56.175 54.840 -0.125 0.000 0.747 132 L CB -0.665 41.324 42.059 -0.115 0.000 0.896 132 L HN 0.175 nan 8.230 nan 0.000 0.432 133 I N -1.144 119.295 120.570 -0.219 0.000 2.226 133 I HA -0.250 3.922 4.170 0.004 0.000 0.245 133 I C 2.507 178.513 176.117 -0.185 0.000 1.100 133 I CA 1.268 62.432 61.300 -0.227 0.000 1.374 133 I CB -1.443 36.444 38.000 -0.188 0.000 1.057 133 I HN 0.224 nan 8.210 nan 0.000 0.413 134 S N 0.439 116.059 115.700 -0.133 0.000 2.370 134 S HA -0.234 4.238 4.470 0.004 0.000 0.226 134 S C 2.028 176.576 174.600 -0.087 0.000 1.033 134 S CA 1.424 59.566 58.200 -0.096 0.000 1.011 134 S CB -0.212 62.949 63.200 -0.065 0.000 0.852 134 S HN 0.392 nan 8.310 nan 0.000 0.457 135 K N 1.043 121.388 120.400 -0.092 0.000 2.032 135 K HA -0.106 4.216 4.320 0.004 0.000 0.209 135 K C 1.941 178.491 176.600 -0.083 0.000 1.048 135 K CA 1.358 57.620 56.287 -0.042 0.000 0.927 135 K CB -0.306 32.209 32.500 0.025 0.000 0.712 135 K HN 0.166 nan 8.250 nan 0.000 0.441 136 V N 1.800 121.540 119.914 -0.290 0.000 2.282 136 V HA -0.322 3.800 4.120 0.004 0.000 0.249 136 V C 2.183 178.215 176.094 -0.103 0.000 1.057 136 V CA 2.090 64.207 62.300 -0.305 0.000 1.032 136 V CB -0.459 31.103 31.823 -0.435 0.000 0.645 136 V HN 0.385 nan 8.190 nan 0.000 0.447 137 K N 0.280 120.619 120.400 -0.102 0.000 2.057 137 K HA -0.180 4.142 4.320 0.004 0.000 0.207 137 K C 2.218 178.802 176.600 -0.026 0.000 1.049 137 K CA 1.942 58.191 56.287 -0.064 0.000 0.931 137 K CB -0.565 31.893 32.500 -0.071 0.000 0.714 137 K HN 0.738 nan 8.250 nan 0.000 0.440 138 T N -0.427 114.119 114.554 -0.013 0.000 3.007 138 T HA -0.055 4.297 4.350 0.004 0.000 0.270 138 T C 1.357 176.080 174.700 0.038 0.000 1.107 138 T CA 0.800 62.907 62.100 0.012 0.000 1.118 138 T CB 0.009 68.888 68.868 0.018 0.000 0.889 138 T HN 0.054 nan 8.240 nan 0.000 0.506 139 E N 1.322 121.560 120.200 0.064 0.000 2.476 139 E HA 0.104 4.457 4.350 0.004 0.000 0.191 139 E C 0.638 177.280 176.600 0.069 0.000 1.064 139 E CA -0.092 56.366 56.400 0.096 0.000 0.866 139 E CB -0.381 29.440 29.700 0.202 0.000 0.952 139 E HN 0.555 nan 8.360 nan 0.000 0.492 140 N N 0.505 119.228 118.700 0.039 0.000 2.747 140 N HA -0.193 4.550 4.740 0.004 0.000 0.249 140 N C -1.001 174.530 175.510 0.035 0.000 1.107 140 N CA 0.377 53.444 53.050 0.028 0.000 0.707 140 N CB -1.492 37.013 38.487 0.029 0.000 1.054 140 N HN 0.193 nan 8.380 nan 0.000 0.555 141 I N 0.256 120.847 120.570 0.035 0.000 2.412 141 I HA 0.194 4.366 4.170 0.004 0.000 0.296 141 I C 1.201 177.321 176.117 0.005 0.000 0.987 141 I CA -0.584 60.742 61.300 0.043 0.000 1.180 141 I CB 1.543 39.590 38.000 0.078 0.000 1.340 141 I HN 0.027 nan 8.210 nan 0.000 0.455 142 K N 5.787 126.202 120.400 0.025 0.000 2.374 142 K HA 0.438 4.760 4.320 0.004 0.000 0.202 142 K C -0.342 176.273 176.600 0.025 0.000 1.040 142 K CA 0.259 56.546 56.287 -0.001 0.000 1.085 142 K CB 0.685 33.207 32.500 0.036 0.000 0.873 142 K HN 0.462 nan 8.250 nan 0.000 0.539 143 I N 1.238 121.838 120.570 0.051 0.000 2.499 143 I HA 0.245 4.417 4.170 0.004 0.000 0.288 143 I C -0.954 175.183 176.117 0.034 0.000 1.048 143 I CA -1.146 60.194 61.300 0.066 0.000 1.062 143 I CB 2.396 40.475 38.000 0.131 0.000 1.238 143 I HN -0.336 nan 8.210 nan 0.000 0.426 144 V N 6.697 126.613 119.914 0.004 0.000 2.540 144 V HA 0.461 4.583 4.120 0.004 0.000 0.302 144 V C -0.328 175.782 176.094 0.027 0.000 1.035 144 V CA -0.709 61.587 62.300 -0.007 0.000 0.873 144 V CB 2.353 34.133 31.823 -0.070 0.000 0.992 144 V HN 0.403 nan 8.190 nan 0.000 0.428 145 V N 4.040 123.985 119.914 0.052 0.000 2.378 145 V HA 0.815 4.938 4.120 0.004 0.000 0.288 145 V C 0.030 176.164 176.094 0.066 0.000 1.016 145 V CA 0.165 62.503 62.300 0.064 0.000 0.840 145 V CB 1.378 33.247 31.823 0.077 0.000 0.994 145 V HN 0.983 nan 8.190 nan 0.000 0.431 146 S N 2.887 118.621 115.700 0.056 0.000 2.694 146 S HA 0.685 5.157 4.470 0.004 0.000 0.273 146 S C 0.057 174.694 174.600 0.062 0.000 1.180 146 S CA 0.081 58.325 58.200 0.073 0.000 0.864 146 S CB 1.127 64.355 63.200 0.046 0.000 1.198 146 S HN 1.077 nan 8.310 nan 0.000 0.499 147 G N 1.042 109.891 108.800 0.081 0.000 2.634 147 G HA2 0.346 4.308 3.960 0.004 0.000 0.255 147 G HA3 0.346 4.308 3.960 0.004 0.000 0.255 147 G C 0.484 175.390 174.900 0.011 0.000 1.205 147 G CA 0.128 45.261 45.100 0.055 0.000 0.884 147 G HN 0.683 nan 8.290 nan 0.000 0.549 148 K N -0.601 119.800 120.400 0.000 0.000 2.057 148 K HA -0.085 4.237 4.320 0.004 0.000 0.207 148 K C 2.584 179.157 176.600 -0.044 0.000 1.049 148 K CA 2.239 58.515 56.287 -0.018 0.000 0.931 148 K CB -0.680 31.810 32.500 -0.016 0.000 0.714 148 K HN 0.445 nan 8.250 nan 0.000 0.440 149 T N -0.009 114.510 114.554 -0.057 0.000 2.746 149 T HA -0.094 4.258 4.350 0.004 0.000 0.267 149 T C 1.823 176.449 174.700 -0.124 0.000 1.039 149 T CA 1.459 63.505 62.100 -0.089 0.000 1.142 149 T CB -0.270 68.537 68.868 -0.100 0.000 0.866 149 T HN -0.026 nan 8.240 nan 0.000 0.444 150 V N 2.354 122.181 119.914 -0.145 0.000 2.307 150 V HA -0.178 3.944 4.120 0.004 0.000 0.245 150 V C 3.050 179.064 176.094 -0.134 0.000 1.045 150 V CA 2.158 64.340 62.300 -0.196 0.000 1.024 150 V CB -1.362 30.318 31.823 -0.239 0.000 0.651 150 V HN 0.725 nan 8.190 nan 0.000 0.449 151 T N -2.518 111.985 114.554 -0.084 0.000 2.867 151 T HA -0.201 4.151 4.350 0.004 0.000 0.268 151 T C 1.560 176.216 174.700 -0.073 0.000 1.057 151 T CA 1.459 63.520 62.100 -0.066 0.000 1.136 151 T CB -0.430 68.421 68.868 -0.027 0.000 0.874 151 T HN 0.375 nan 8.240 nan 0.000 0.466 152 D N 1.313 121.670 120.400 -0.072 0.000 2.117 152 D HA -0.078 4.564 4.640 0.004 0.000 0.197 152 D C 2.171 178.418 176.300 -0.088 0.000 0.987 152 D CA 1.362 55.320 54.000 -0.071 0.000 0.829 152 D CB -0.365 40.396 40.800 -0.064 0.000 0.961 152 D HN 0.497 nan 8.370 nan 0.000 0.460 153 E N 0.826 120.962 120.200 -0.107 0.000 2.106 153 E HA -0.072 4.281 4.350 0.004 0.000 0.192 153 E C 1.863 178.389 176.600 -0.124 0.000 0.984 153 E CA 1.253 57.583 56.400 -0.118 0.000 0.806 153 E CB -0.312 29.303 29.700 -0.141 0.000 0.750 153 E HN 0.153 nan 8.360 nan 0.000 0.458 154 A N 0.621 123.362 122.820 -0.131 0.000 1.865 154 A HA -0.194 4.129 4.320 0.004 0.000 0.217 154 A C 2.365 179.866 177.584 -0.139 0.000 1.191 154 A CA 1.817 53.772 52.037 -0.138 0.000 0.623 154 A CB -0.836 18.087 19.000 -0.128 0.000 0.826 154 A HN 0.362 nan 8.150 nan 0.000 0.444 155 I N -0.669 119.828 120.570 -0.122 0.000 2.315 155 I HA -0.242 3.930 4.170 0.004 0.000 0.248 155 I C 2.509 178.556 176.117 -0.117 0.000 1.117 155 I CA 1.741 62.965 61.300 -0.125 0.000 1.404 155 I CB -0.212 37.733 38.000 -0.092 0.000 1.071 155 I HN 0.382 nan 8.210 nan 0.000 0.419 156 K N 0.999 121.338 120.400 -0.101 0.000 2.103 156 K HA -0.202 4.120 4.320 0.004 0.000 0.207 156 K C 1.717 178.258 176.600 -0.098 0.000 1.048 156 K CA 1.425 57.658 56.287 -0.090 0.000 0.930 156 K CB 0.022 32.473 32.500 -0.082 0.000 0.716 156 K HN 0.396 nan 8.250 nan 0.000 0.444 157 Q N -0.767 118.966 119.800 -0.111 0.000 2.322 157 Q HA 0.085 4.427 4.340 0.004 0.000 0.203 157 Q C 0.334 176.256 176.000 -0.131 0.000 0.923 157 Q CA 0.449 56.185 55.803 -0.112 0.000 0.949 157 Q CB 0.786 29.456 28.738 -0.112 0.000 1.039 157 Q HN 0.622 nan 8.270 nan 0.000 0.496 158 G N 0.866 109.576 108.800 -0.151 0.000 2.137 158 G HA2 -0.250 3.712 3.960 0.004 0.000 0.237 158 G HA3 -0.250 3.712 3.960 0.004 0.000 0.237 158 G C -0.016 174.720 174.900 -0.273 0.000 1.002 158 G CA -0.100 44.885 45.100 -0.191 0.000 0.702 158 G HN 0.250 nan 8.290 nan 0.000 0.515 159 L N -1.074 119.992 121.223 -0.263 0.000 2.365 159 L HA 0.686 5.028 4.340 0.004 0.000 0.267 159 L C 0.657 177.290 176.870 -0.396 0.000 1.033 159 L CA -1.624 53.026 54.840 -0.317 0.000 0.802 159 L CB 0.608 42.548 42.059 -0.198 0.000 1.267 159 L HN 0.021 nan 8.230 nan 0.000 0.457 160 Y N -0.224 119.886 120.300 -0.317 0.000 2.309 160 Y HA 0.505 5.055 4.550 0.000 0.000 0.327 160 Y C 0.769 176.460 175.900 -0.349 0.000 1.172 160 Y CA -0.433 57.351 58.100 -0.527 0.000 1.280 160 Y CB 1.275 39.102 38.460 -1.054 0.000 1.234 160 Y HN 0.478 nan 8.280 nan 0.000 0.512 161 G N 1.752 110.487 108.800 -0.108 0.000 2.590 161 G HA2 0.507 4.470 3.960 0.004 0.000 0.310 161 G HA3 0.507 4.470 3.960 0.004 0.000 0.310 161 G C -1.644 173.283 174.900 0.046 0.000 1.347 161 G CA -0.674 44.406 45.100 -0.034 0.000 0.963 161 G HN 0.471 nan 8.290 nan 0.000 0.494 162 E N 1.327 121.575 120.200 0.079 0.000 2.216 162 E HA 0.503 4.855 4.350 0.004 0.000 0.260 162 E C -0.156 176.485 176.600 0.068 0.000 0.880 162 E CA -0.449 56.021 56.400 0.116 0.000 0.765 162 E CB 1.139 30.937 29.700 0.163 0.000 1.174 162 E HN 0.299 nan 8.360 nan 0.000 0.417 163 T N 4.930 119.517 114.554 0.054 0.000 2.869 163 T HA 0.338 4.691 4.350 0.004 0.000 0.295 163 T C 0.549 175.273 174.700 0.041 0.000 0.987 163 T CA -0.265 61.859 62.100 0.039 0.000 1.109 163 T CB 0.242 69.127 68.868 0.029 0.000 0.932 163 T HN 0.425 nan 8.240 nan 0.000 0.518 164 I N 4.378 124.974 120.570 0.043 0.000 2.396 164 I HA 0.166 4.338 4.170 0.004 0.000 0.289 164 I C 0.722 176.862 176.117 0.038 0.000 1.056 164 I CA -0.506 60.819 61.300 0.041 0.000 1.365 164 I CB 0.340 38.372 38.000 0.053 0.000 1.407 164 I HN 0.521 nan 8.210 nan 0.000 0.509 165 N N 3.989 122.709 118.700 0.032 0.000 2.478 165 N HA 0.495 5.237 4.740 0.004 0.000 0.275 165 N C -0.793 174.743 175.510 0.043 0.000 1.221 165 N CA -0.521 52.550 53.050 0.035 0.000 0.979 165 N CB 1.772 40.279 38.487 0.033 0.000 1.202 165 N HN 0.433 nan 8.380 nan 0.000 0.564 166 S N -1.344 114.384 115.700 0.047 0.000 2.548 166 S HA 0.766 5.238 4.470 0.004 0.000 0.286 166 S C 0.052 174.690 174.600 0.063 0.000 1.098 166 S CA -0.818 57.417 58.200 0.057 0.000 0.930 166 S CB 2.001 65.230 63.200 0.049 0.000 1.070 166 S HN 0.641 nan 8.310 nan 0.000 0.480 167 G N 0.117 108.962 108.800 0.075 0.000 2.887 167 G HA2 0.464 4.426 3.960 0.004 0.000 0.277 167 G HA3 0.464 4.426 3.960 0.004 0.000 0.277 167 G C 0.457 175.404 174.900 0.078 0.000 1.346 167 G CA -0.459 44.689 45.100 0.079 0.000 1.058 167 G HN 0.739 nan 8.290 nan 0.000 0.535 168 E N -0.861 119.384 120.200 0.075 0.000 2.051 168 E HA -0.190 4.162 4.350 0.004 0.000 0.192 168 E C 1.993 178.637 176.600 0.073 0.000 0.991 168 E CA 1.719 58.164 56.400 0.075 0.000 0.799 168 E CB -0.001 29.737 29.700 0.064 0.000 0.748 168 E HN 0.472 nan 8.360 nan 0.000 0.449 169 E N 0.311 120.549 120.200 0.064 0.000 2.077 169 E HA -0.128 4.224 4.350 0.004 0.000 0.193 169 E C 2.030 178.666 176.600 0.060 0.000 0.989 169 E CA 1.675 58.108 56.400 0.055 0.000 0.800 169 E CB -0.282 29.443 29.700 0.042 0.000 0.746 169 E HN 0.139 nan 8.360 nan 0.000 0.452 170 S N -0.072 115.668 115.700 0.066 0.000 2.368 170 S HA -0.137 4.335 4.470 0.004 0.000 0.225 170 S C 1.687 176.329 174.600 0.071 0.000 1.030 170 S CA 1.102 59.341 58.200 0.064 0.000 0.999 170 S CB -0.373 62.867 63.200 0.067 0.000 0.844 170 S HN 0.303 nan 8.310 nan 0.000 0.459 171 L N 1.905 123.179 121.223 0.086 0.000 2.109 171 L HA 0.070 4.412 4.340 0.004 0.000 0.207 171 L C 2.160 179.110 176.870 0.132 0.000 1.086 171 L CA 1.565 56.474 54.840 0.116 0.000 0.760 171 L CB -0.483 41.664 42.059 0.146 0.000 0.910 171 L HN 0.101 nan 8.230 nan 0.000 0.437 172 R N -0.758 119.809 120.500 0.110 0.000 2.091 172 R HA -0.137 4.205 4.340 0.004 0.000 0.238 172 R C 2.334 178.682 176.300 0.079 0.000 1.136 172 R CA 1.684 57.843 56.100 0.099 0.000 0.959 172 R CB -0.356 29.989 30.300 0.074 0.000 0.856 172 R HN 0.390 nan 8.270 nan 0.000 0.437 173 R N 0.160 120.698 120.500 0.064 0.000 2.081 173 R HA -0.068 4.274 4.340 0.004 0.000 0.235 173 R C 2.327 178.654 176.300 0.046 0.000 1.131 173 R CA 1.341 57.469 56.100 0.048 0.000 0.960 173 R CB -0.336 29.988 30.300 0.040 0.000 0.856 173 R HN 0.211 nan 8.270 nan 0.000 0.436 174 A N 1.207 124.060 122.820 0.056 0.000 1.930 174 A HA -0.113 4.209 4.320 0.004 0.000 0.217 174 A C 2.135 179.745 177.584 0.044 0.000 1.175 174 A CA 1.077 53.142 52.037 0.046 0.000 0.627 174 A CB -0.394 18.634 19.000 0.047 0.000 0.815 174 A HN 0.164 nan 8.150 nan 0.000 0.443 175 I N -0.701 119.915 120.570 0.078 0.000 2.179 175 I HA -0.252 3.920 4.170 0.004 0.000 0.242 175 I C 2.568 178.689 176.117 0.006 0.000 1.088 175 I CA 1.704 63.033 61.300 0.050 0.000 1.357 175 I CB -0.310 37.773 38.000 0.139 0.000 1.051 175 I HN 0.500 nan 8.210 nan 0.000 0.409 176 E N 0.982 121.200 120.200 0.031 0.000 2.058 176 E HA -0.320 4.032 4.350 0.004 0.000 0.194 176 E C 2.117 178.719 176.600 0.003 0.000 0.997 176 E CA 1.707 58.119 56.400 0.019 0.000 0.801 176 E CB -0.036 29.680 29.700 0.027 0.000 0.746 176 E HN 0.462 nan 8.360 nan 0.000 0.450 177 E N -0.233 119.969 120.200 0.005 0.000 2.077 177 E HA -0.215 4.138 4.350 0.004 0.000 0.193 177 E C 1.928 178.517 176.600 -0.017 0.000 0.989 177 E CA 1.033 57.432 56.400 -0.002 0.000 0.800 177 E CB -0.134 29.569 29.700 0.005 0.000 0.746 177 E HN 0.317 nan 8.360 nan 0.000 0.452 178 A N 1.010 123.810 122.820 -0.032 0.000 1.877 178 A HA -0.151 4.171 4.320 0.004 0.000 0.216 178 A C 2.210 179.751 177.584 -0.071 0.000 1.186 178 A CA 1.188 53.190 52.037 -0.059 0.000 0.620 178 A CB -0.700 18.243 19.000 -0.095 0.000 0.822 178 A HN 0.308 nan 8.150 nan 0.000 0.443 179 L N -0.208 120.969 121.223 -0.077 0.000 2.083 179 L HA -0.211 4.131 4.340 0.004 0.000 0.209 179 L C 2.272 179.123 176.870 -0.031 0.000 1.083 179 L CA 1.198 56.001 54.840 -0.062 0.000 0.752 179 L CB -0.629 41.405 42.059 -0.040 0.000 0.899 179 L HN 0.364 nan 8.230 nan 0.000 0.433 180 N N -0.212 118.476 118.700 -0.020 0.000 2.142 180 N HA -0.143 4.600 4.740 0.004 0.000 0.186 180 N C 1.747 177.249 175.510 -0.013 0.000 1.023 180 N CA 1.024 54.067 53.050 -0.011 0.000 0.852 180 N CB -0.292 38.192 38.487 -0.005 0.000 0.998 180 N HN 0.103 nan 8.380 nan 0.000 0.424 181 L N 1.192 122.404 121.223 -0.018 0.000 2.093 181 L HA 0.032 4.375 4.340 0.004 0.000 0.208 181 L C 2.052 178.910 176.870 -0.019 0.000 1.085 181 L CA 0.973 55.803 54.840 -0.017 0.000 0.755 181 L CB -0.752 41.296 42.059 -0.018 0.000 0.904 181 L HN 0.130 nan 8.230 nan 0.000 0.435 182 I N -0.800 119.754 120.570 -0.027 0.000 2.179 182 I HA -0.315 3.857 4.170 0.004 0.000 0.242 182 I C 2.504 178.611 176.117 -0.016 0.000 1.088 182 I CA 1.426 62.711 61.300 -0.025 0.000 1.357 182 I CB -0.275 37.703 38.000 -0.036 0.000 1.051 182 I HN 0.360 nan 8.210 nan 0.000 0.409 183 E N 0.875 121.067 120.200 -0.013 0.000 2.085 183 E HA -0.205 4.148 4.350 0.004 0.000 0.194 183 E C 2.283 178.879 176.600 -0.006 0.000 0.994 183 E CA 1.550 57.946 56.400 -0.007 0.000 0.801 183 E CB 0.114 29.811 29.700 -0.004 0.000 0.743 183 E HN 0.263 nan 8.360 nan 0.000 0.453 184 V N 0.845 120.755 119.914 -0.007 0.000 2.307 184 V HA -0.233 3.889 4.120 0.004 0.000 0.245 184 V C 2.597 178.687 176.094 -0.006 0.000 1.045 184 V CA 2.139 64.436 62.300 -0.005 0.000 1.024 184 V CB -0.568 31.252 31.823 -0.005 0.000 0.651 184 V HN 0.272 nan 8.190 nan 0.000 0.449 185 R N 0.077 120.572 120.500 -0.008 0.000 2.105 185 R HA -0.113 4.230 4.340 0.004 0.000 0.239 185 R C 1.118 177.414 176.300 -0.007 0.000 1.135 185 R CA 1.100 57.195 56.100 -0.008 0.000 0.967 185 R CB -0.068 30.225 30.300 -0.011 0.000 0.861 185 R HN 0.520 nan 8.270 nan 0.000 0.442 186 N N 0.000 118.696 118.700 -0.007 0.000 1.763 186 N HA 0.000 4.742 4.740 0.004 0.000 0.220 186 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 186 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667