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 1sk7_1_A DATA FIRST_RESID 12 DATA SEQUENCE NLRSQRLNLL TNEPHQRLES LVKSKEPFAS RDNFARFVAA QYLFQHDLEP DATA SEQUENCE LYRNEALARL FPGLASRARD DAARADLADL GHPVPEGDQS VREADLSLAE DATA SEQUENCE ALGWLFVSEG SKLGAAFLFK KAAALELDEN FGARHLAEPE GGRAQGWKSF DATA SEQUENCE VAILDGIELN EEEERLAAKG ASDAFNRFGD LLERTFA 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.503 175.510 -0.011 0.000 1.280 12 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 12 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 13 L N 2.948 124.166 121.223 -0.008 0.000 2.506 13 L HA 0.186 4.518 4.340 -0.012 0.000 0.281 13 L C 2.232 179.087 176.870 -0.025 0.000 1.228 13 L CA 0.624 55.455 54.840 -0.016 0.000 0.850 13 L CB -0.073 41.982 42.059 -0.007 0.000 1.110 13 L HN 0.486 nan 8.230 nan 0.000 0.496 14 R N 1.514 121.989 120.500 -0.042 0.000 2.091 14 R HA -0.174 4.158 4.340 -0.012 0.000 0.238 14 R C 2.108 178.355 176.300 -0.088 0.000 1.136 14 R CA 1.808 57.869 56.100 -0.065 0.000 0.959 14 R CB 0.127 30.384 30.300 -0.073 0.000 0.856 14 R HN 0.890 nan 8.270 nan 0.000 0.437 15 S N 0.110 115.779 115.700 -0.052 0.000 2.382 15 S HA -0.159 4.304 4.470 -0.012 0.000 0.228 15 S C 1.865 176.501 174.600 0.060 0.000 1.027 15 S CA 0.782 58.987 58.200 0.008 0.000 0.991 15 S CB -0.240 63.021 63.200 0.101 0.000 0.823 15 S HN 0.341 nan 8.310 nan 0.000 0.469 16 Q N 1.231 121.061 119.800 0.050 0.000 2.119 16 Q HA 0.038 4.370 4.340 -0.012 0.000 0.201 16 Q C 2.362 178.378 176.000 0.027 0.000 0.972 16 Q CA 1.306 57.146 55.803 0.062 0.000 0.847 16 Q CB -0.467 28.298 28.738 0.046 0.000 0.903 16 Q HN 0.714 nan 8.270 nan 0.000 0.433 17 R N 0.401 120.893 120.500 -0.013 0.000 2.081 17 R HA -0.051 4.282 4.340 -0.012 0.000 0.235 17 R C 2.366 178.636 176.300 -0.050 0.000 1.131 17 R CA 0.801 56.885 56.100 -0.028 0.000 0.960 17 R CB -0.157 30.120 30.300 -0.040 0.000 0.856 17 R HN 0.188 nan 8.270 nan 0.000 0.436 18 L N 0.867 122.015 121.223 -0.125 0.000 2.131 18 L HA -0.181 4.152 4.340 -0.012 0.000 0.210 18 L C 1.921 178.786 176.870 -0.008 0.000 1.092 18 L CA 0.950 55.660 54.840 -0.216 0.000 0.759 18 L CB -0.504 41.100 42.059 -0.758 0.000 0.903 18 L HN 0.258 nan 8.230 nan 0.000 0.435 19 N N 0.194 118.955 118.700 0.102 0.000 2.120 19 N HA -0.136 4.596 4.740 -0.012 0.000 0.188 19 N C 1.934 177.498 175.510 0.090 0.000 1.024 19 N CA 1.227 54.399 53.050 0.203 0.000 0.852 19 N CB -0.298 38.313 38.487 0.207 0.000 1.003 19 N HN 0.282 nan 8.380 nan 0.000 0.424 20 L N 0.410 121.660 121.223 0.045 0.000 2.027 20 L HA -0.064 4.268 4.340 -0.012 0.000 0.206 20 L C 2.198 179.067 176.870 -0.001 0.000 1.074 20 L CA 0.709 55.559 54.840 0.016 0.000 0.745 20 L CB -0.437 41.627 42.059 0.009 0.000 0.898 20 L HN 0.103 nan 8.230 nan 0.000 0.433 21 L N -0.386 120.835 121.223 -0.003 0.000 2.131 21 L HA -0.179 4.154 4.340 -0.012 0.000 0.210 21 L C 2.326 179.176 176.870 -0.034 0.000 1.092 21 L CA 1.814 56.645 54.840 -0.015 0.000 0.759 21 L CB -0.609 41.441 42.059 -0.015 0.000 0.903 21 L HN 0.460 nan 8.230 nan 0.000 0.435 22 T N -4.867 109.676 114.554 -0.018 0.000 3.105 22 T HA -0.003 4.340 4.350 -0.012 0.000 0.253 22 T C 1.481 176.055 174.700 -0.210 0.000 1.047 22 T CA -0.129 61.881 62.100 -0.149 0.000 0.944 22 T CB -0.280 68.585 68.868 -0.004 0.000 1.016 22 T HN 0.215 nan 8.240 nan 0.000 0.544 23 N N 1.929 120.577 118.700 -0.087 0.000 2.120 23 N HA -0.197 4.535 4.740 -0.012 0.000 0.188 23 N C 1.730 177.194 175.510 -0.078 0.000 1.024 23 N CA 1.804 54.816 53.050 -0.064 0.000 0.852 23 N CB -0.108 38.361 38.487 -0.031 0.000 1.003 23 N HN 0.517 nan 8.380 nan 0.000 0.424 24 E N 0.691 120.833 120.200 -0.097 0.000 2.028 24 E HA -0.027 4.315 4.350 -0.012 0.000 0.191 24 E C -0.895 175.617 176.600 -0.146 0.000 0.988 24 E CA 1.212 57.559 56.400 -0.089 0.000 0.799 24 E CB -0.930 28.728 29.700 -0.070 0.000 0.755 24 E HN 0.341 nan 8.360 nan 0.000 0.447 25 P HA -0.185 nan 4.420 nan 0.000 0.216 25 P C 1.070 178.103 177.300 -0.444 0.000 1.150 25 P CA 1.440 64.314 63.100 -0.378 0.000 0.837 25 P CB -0.139 31.189 31.700 -0.620 0.000 0.786 26 H N 0.094 118.803 119.070 -0.601 0.000 2.357 26 H HA -0.066 4.482 4.556 -0.014 0.000 0.301 26 H C 1.813 177.095 175.328 -0.077 0.000 1.082 26 H CA 1.626 57.513 56.048 -0.269 0.000 1.342 26 H CB -0.193 29.460 29.762 -0.181 0.000 1.389 26 H HN 0.161 nan 8.280 nan 0.000 0.511 27 Q N 0.174 120.004 119.800 0.050 0.000 2.124 27 Q HA -0.144 4.189 4.340 -0.012 0.000 0.202 27 Q C 2.594 178.582 176.000 -0.020 0.000 0.977 27 Q CA 1.218 57.050 55.803 0.049 0.000 0.850 27 Q CB 0.006 28.763 28.738 0.032 0.000 0.901 27 Q HN 0.355 nan 8.270 nan 0.000 0.429 28 R N 0.668 121.140 120.500 -0.046 0.000 2.075 28 R HA -0.111 4.222 4.340 -0.012 0.000 0.232 28 R C 2.222 178.504 176.300 -0.030 0.000 1.126 28 R CA 0.911 56.991 56.100 -0.034 0.000 0.963 28 R CB -0.233 30.047 30.300 -0.035 0.000 0.858 28 R HN 0.297 nan 8.270 nan 0.000 0.435 29 L N 0.815 122.011 121.223 -0.045 0.000 2.056 29 L HA -0.133 4.200 4.340 -0.012 0.000 0.207 29 L C 2.369 179.201 176.870 -0.063 0.000 1.078 29 L CA 1.631 56.462 54.840 -0.014 0.000 0.749 29 L CB -0.291 41.794 42.059 0.042 0.000 0.901 29 L HN 0.324 nan 8.230 nan 0.000 0.433 30 E N -0.707 119.406 120.200 -0.144 0.000 2.110 30 E HA -0.217 4.125 4.350 -0.012 0.000 0.193 30 E C 2.102 178.683 176.600 -0.032 0.000 0.988 30 E CA 1.475 57.823 56.400 -0.087 0.000 0.804 30 E CB 0.096 29.770 29.700 -0.042 0.000 0.745 30 E HN 0.488 nan 8.360 nan 0.000 0.458 31 S N 0.572 116.255 115.700 -0.027 0.000 2.368 31 S HA -0.149 4.313 4.470 -0.012 0.000 0.224 31 S C 1.784 176.363 174.600 -0.035 0.000 1.029 31 S CA 0.735 58.921 58.200 -0.023 0.000 0.988 31 S CB -0.229 62.961 63.200 -0.018 0.000 0.838 31 S HN 0.229 nan 8.310 nan 0.000 0.462 32 L N 1.847 123.052 121.223 -0.030 0.000 2.046 32 L HA -0.036 4.296 4.340 -0.012 0.000 0.208 32 L C 2.188 179.011 176.870 -0.078 0.000 1.077 32 L CA 1.558 56.373 54.840 -0.042 0.000 0.747 32 L CB -0.754 41.301 42.059 -0.006 0.000 0.896 32 L HN 0.116 nan 8.230 nan 0.000 0.432 33 V N -0.203 119.686 119.914 -0.041 0.000 2.295 33 V HA -0.321 3.792 4.120 -0.012 0.000 0.246 33 V C 2.625 178.633 176.094 -0.143 0.000 1.049 33 V CA 2.009 64.263 62.300 -0.078 0.000 1.024 33 V CB -0.685 31.135 31.823 -0.005 0.000 0.648 33 V HN 0.450 nan 8.190 nan 0.000 0.447 34 K N 0.659 121.011 120.400 -0.080 0.000 2.103 34 K HA -0.191 4.122 4.320 -0.012 0.000 0.207 34 K C 2.372 178.919 176.600 -0.088 0.000 1.048 34 K CA 1.839 58.089 56.287 -0.061 0.000 0.930 34 K CB -0.388 32.096 32.500 -0.026 0.000 0.716 34 K HN 0.666 nan 8.250 nan 0.000 0.444 35 S N 0.779 116.415 115.700 -0.107 0.000 2.447 35 S HA -0.039 4.424 4.470 -0.012 0.000 0.233 35 S C 1.563 176.052 174.600 -0.185 0.000 1.006 35 S CA 0.771 58.903 58.200 -0.113 0.000 0.957 35 S CB 0.056 63.201 63.200 -0.093 0.000 0.773 35 S HN 0.091 nan 8.310 nan 0.000 0.507 36 K N 1.168 121.371 120.400 -0.329 0.000 2.459 36 K HA 0.157 4.470 4.320 -0.012 0.000 0.193 36 K C 0.020 176.397 176.600 -0.371 0.000 1.030 36 K CA 0.207 56.131 56.287 -0.605 0.000 1.026 36 K CB -0.466 31.182 32.500 -1.419 0.000 0.809 36 K HN 0.624 nan 8.250 nan 0.000 0.504 37 E N 0.869 120.951 120.200 -0.197 0.000 2.273 37 E HA -0.164 4.178 4.350 -0.012 0.000 0.177 37 E C -1.863 174.720 176.600 -0.029 0.000 1.511 37 E CA 0.066 56.431 56.400 -0.058 0.000 0.675 37 E CB -0.781 28.921 29.700 0.003 0.000 1.094 37 E HN 0.245 nan 8.360 nan 0.000 0.348 38 P HA -0.159 nan 4.420 nan 0.000 0.222 38 P C 0.631 177.740 177.300 -0.318 0.000 1.147 38 P CA 1.302 64.246 63.100 -0.261 0.000 0.790 38 P CB 0.032 31.269 31.700 -0.771 0.000 0.780 39 F N -0.914 119.099 119.950 0.104 0.000 2.647 39 F HA 0.419 4.937 4.527 -0.015 0.000 0.300 39 F C 2.220 178.051 175.800 0.051 0.000 1.106 39 F CA -0.238 57.809 58.000 0.077 0.000 1.313 39 F CB -0.410 38.592 39.000 0.004 0.000 1.007 39 F HN -0.103 nan 8.300 nan 0.000 0.536 40 A N -0.223 122.697 122.820 0.166 0.000 2.014 40 A HA 0.140 4.453 4.320 -0.012 0.000 0.218 40 A C 1.120 178.769 177.584 0.110 0.000 1.163 40 A CA 1.242 53.352 52.037 0.121 0.000 0.652 40 A CB -0.307 18.751 19.000 0.097 0.000 0.808 40 A HN 0.315 nan 8.150 nan 0.000 0.449 41 S N -3.453 112.321 115.700 0.125 0.000 2.611 41 S HA 0.490 4.953 4.470 -0.012 0.000 0.268 41 S C 0.130 174.814 174.600 0.140 0.000 1.156 41 S CA -0.566 57.700 58.200 0.111 0.000 0.817 41 S CB 0.760 64.017 63.200 0.095 0.000 1.122 41 S HN 0.224 nan 8.310 nan 0.000 0.466 42 R N 0.294 120.871 120.500 0.128 0.000 2.115 42 R HA -0.060 4.273 4.340 -0.012 0.000 0.230 42 R C 1.529 177.926 176.300 0.161 0.000 1.111 42 R CA 1.841 58.041 56.100 0.166 0.000 0.976 42 R CB -0.539 29.847 30.300 0.144 0.000 0.870 42 R HN 0.831 nan 8.270 nan 0.000 0.445 43 D N 0.434 120.903 120.400 0.114 0.000 2.117 43 D HA -0.145 4.488 4.640 -0.012 0.000 0.197 43 D C 1.518 177.844 176.300 0.043 0.000 0.987 43 D CA 1.240 55.289 54.000 0.083 0.000 0.829 43 D CB -0.017 40.825 40.800 0.070 0.000 0.961 43 D HN 0.028 nan 8.370 nan 0.000 0.460 44 N N -0.707 118.051 118.700 0.097 0.000 2.120 44 N HA -0.144 4.589 4.740 -0.012 0.000 0.188 44 N C 1.460 177.040 175.510 0.117 0.000 1.024 44 N CA 0.613 53.751 53.050 0.146 0.000 0.852 44 N CB -0.552 38.076 38.487 0.234 0.000 1.003 44 N HN 0.228 nan 8.380 nan 0.000 0.424 45 F N 1.430 121.369 119.950 -0.018 0.000 2.134 45 F HA -0.074 4.442 4.527 -0.018 0.000 0.299 45 F C 2.113 177.895 175.800 -0.029 0.000 1.097 45 F CA 1.228 59.204 58.000 -0.041 0.000 1.264 45 F CB -0.515 38.455 39.000 -0.050 0.000 1.001 45 F HN 0.045 nan 8.300 nan 0.000 0.479 46 A N 0.352 123.105 122.820 -0.111 0.000 1.972 46 A HA -0.196 4.117 4.320 -0.012 0.000 0.219 46 A C 2.314 179.473 177.584 -0.710 0.000 1.169 46 A CA 1.678 53.479 52.037 -0.392 0.000 0.635 46 A CB -0.672 18.158 19.000 -0.285 0.000 0.810 46 A HN 0.455 nan 8.150 nan 0.000 0.446 47 R N -2.166 117.971 120.500 -0.604 0.000 2.115 47 R HA -0.053 4.280 4.340 -0.012 0.000 0.230 47 R C 1.907 177.881 176.300 -0.543 0.000 1.111 47 R CA 1.375 57.015 56.100 -0.766 0.000 0.976 47 R CB -0.369 29.162 30.300 -1.282 0.000 0.870 47 R HN 0.607 nan 8.270 nan 0.000 0.445 48 F N 0.849 120.536 119.950 -0.439 0.000 2.163 48 F HA -0.118 4.403 4.527 -0.009 0.000 0.297 48 F C 1.915 177.517 175.800 -0.330 0.000 1.094 48 F CA 1.012 58.905 58.000 -0.179 0.000 1.290 48 F CB -0.267 38.612 39.000 -0.202 0.000 1.017 48 F HN -0.305 nan 8.300 nan 0.000 0.483 49 V N 0.743 120.310 119.914 -0.579 0.000 2.407 49 V HA -0.295 3.817 4.120 -0.012 0.000 0.248 49 V C 2.767 178.573 176.094 -0.480 0.000 1.055 49 V CA 1.682 63.593 62.300 -0.648 0.000 1.049 49 V CB -1.673 29.817 31.823 -0.555 0.000 0.662 49 V HN 0.476 nan 8.190 nan 0.000 0.455 50 A N 0.045 122.594 122.820 -0.451 0.000 1.933 50 A HA -0.109 4.204 4.320 -0.012 0.000 0.218 50 A C 2.426 179.906 177.584 -0.173 0.000 1.175 50 A CA 2.036 53.905 52.037 -0.281 0.000 0.628 50 A CB -0.676 18.147 19.000 -0.294 0.000 0.814 50 A HN 0.569 nan 8.150 nan 0.000 0.444 51 A N -0.969 121.676 122.820 -0.291 0.000 1.898 51 A HA -0.163 4.149 4.320 -0.012 0.000 0.216 51 A C 2.141 179.523 177.584 -0.335 0.000 1.181 51 A CA 1.478 53.295 52.037 -0.368 0.000 0.620 51 A CB -0.462 18.236 19.000 -0.504 0.000 0.819 51 A HN 0.564 nan 8.150 nan 0.000 0.442 52 Q N -1.615 118.008 119.800 -0.294 0.000 2.084 52 Q HA -0.212 4.121 4.340 -0.012 0.000 0.202 52 Q C 2.015 178.024 176.000 0.016 0.000 0.978 52 Q CA 1.849 57.614 55.803 -0.063 0.000 0.844 52 Q CB -0.498 28.065 28.738 -0.292 0.000 0.898 52 Q HN 0.872 nan 8.270 nan 0.000 0.426 53 Y N 1.431 121.622 120.300 -0.182 0.000 2.165 53 Y HA -0.203 4.334 4.550 -0.022 0.000 0.286 53 Y C 2.009 177.897 175.900 -0.019 0.000 1.155 53 Y CA 1.299 59.332 58.100 -0.112 0.000 1.164 53 Y CB -0.326 38.035 38.460 -0.165 0.000 0.978 53 Y HN -0.011 nan 8.280 nan 0.000 0.513 54 L N -1.346 119.840 121.223 -0.062 0.000 2.141 54 L HA -0.178 4.155 4.340 -0.012 0.000 0.209 54 L C 2.237 179.125 176.870 0.030 0.000 1.094 54 L CA 1.096 55.885 54.840 -0.086 0.000 0.763 54 L CB -0.653 41.407 42.059 0.003 0.000 0.908 54 L HN 0.256 nan 8.230 nan 0.000 0.437 55 F N 0.692 120.595 119.950 -0.078 0.000 2.186 55 F HA -0.201 4.317 4.527 -0.015 0.000 0.299 55 F C 2.664 178.480 175.800 0.027 0.000 1.090 55 F CA 1.333 59.360 58.000 0.045 0.000 1.307 55 F CB -0.206 38.916 39.000 0.203 0.000 1.019 55 F HN 0.065 nan 8.300 nan 0.000 0.489 56 Q N -0.826 118.989 119.800 0.024 0.000 2.124 56 Q HA -0.261 4.071 4.340 -0.012 0.000 0.202 56 Q C 2.134 178.062 176.000 -0.120 0.000 0.977 56 Q CA 1.854 57.615 55.803 -0.069 0.000 0.850 56 Q CB -0.946 27.741 28.738 -0.085 0.000 0.901 56 Q HN 0.561 nan 8.270 nan 0.000 0.429 57 H N 1.266 120.161 119.070 -0.292 0.000 2.389 57 H HA -0.088 4.458 4.556 -0.016 0.000 0.299 57 H C 1.218 176.419 175.328 -0.212 0.000 1.081 57 H CA 1.582 57.471 56.048 -0.265 0.000 1.345 57 H CB 0.235 29.817 29.762 -0.301 0.000 1.393 57 H HN 0.153 nan 8.280 nan 0.000 0.520 58 D N -0.158 120.122 120.400 -0.201 0.000 2.144 58 D HA -0.116 4.517 4.640 -0.012 0.000 0.200 58 D C 1.958 178.003 176.300 -0.425 0.000 0.978 58 D CA 0.565 54.374 54.000 -0.318 0.000 0.833 58 D CB 0.036 40.695 40.800 -0.235 0.000 0.961 58 D HN 0.329 nan 8.370 nan 0.000 0.470 59 L N 0.970 121.961 121.223 -0.387 0.000 2.418 59 L HA 0.005 4.337 4.340 -0.012 0.000 0.218 59 L C 2.180 178.907 176.870 -0.238 0.000 1.125 59 L CA 0.646 55.253 54.840 -0.388 0.000 0.835 59 L CB -0.664 41.163 42.059 -0.388 0.000 0.953 59 L HN 0.123 nan 8.230 nan 0.000 0.454 60 E N 1.226 121.332 120.200 -0.157 0.000 2.065 60 E HA -0.234 4.109 4.350 -0.012 0.000 0.201 60 E C -0.680 175.860 176.600 -0.100 0.000 1.016 60 E CA 1.849 58.205 56.400 -0.074 0.000 0.818 60 E CB -0.502 29.125 29.700 -0.121 0.000 0.749 60 E HN 0.294 nan 8.360 nan 0.000 0.453 61 P HA -0.125 nan 4.420 nan 0.000 0.225 61 P C 1.425 178.638 177.300 -0.145 0.000 1.148 61 P CA 1.039 64.044 63.100 -0.157 0.000 0.779 61 P CB -0.082 31.500 31.700 -0.198 0.000 0.780 62 L N -2.427 118.672 121.223 -0.207 0.000 2.168 62 L HA -0.016 4.317 4.340 -0.012 0.000 0.203 62 L C 2.675 179.455 176.870 -0.150 0.000 1.078 62 L CA 1.023 55.729 54.840 -0.224 0.000 0.780 62 L CB -1.063 40.778 42.059 -0.364 0.000 0.939 62 L HN -0.124 nan 8.230 nan 0.000 0.451 63 Y N 0.427 120.672 120.300 -0.092 0.000 2.497 63 Y HA -0.100 4.466 4.550 0.028 0.000 0.292 63 Y C 2.093 177.973 175.900 -0.033 0.000 1.137 63 Y CA 0.595 58.657 58.100 -0.063 0.000 1.285 63 Y CB 0.081 38.494 38.460 -0.079 0.000 0.991 63 Y HN 0.095 nan 8.280 nan 0.000 0.556 64 R N -0.207 120.349 120.500 0.094 0.000 2.472 64 R HA 0.052 4.385 4.340 -0.012 0.000 0.279 64 R C 0.050 176.367 176.300 0.028 0.000 0.953 64 R CA -0.199 55.933 56.100 0.054 0.000 1.088 64 R CB 0.043 30.358 30.300 0.025 0.000 1.197 64 R HN 0.115 nan 8.270 nan 0.000 0.536 65 N N 2.502 121.214 118.700 0.020 0.000 2.475 65 N HA -0.062 4.671 4.740 -0.012 0.000 0.267 65 N C 0.824 176.355 175.510 0.036 0.000 1.169 65 N CA 0.194 53.250 53.050 0.011 0.000 0.947 65 N CB 1.038 39.522 38.487 -0.006 0.000 1.061 65 N HN 0.300 nan 8.380 nan 0.000 0.466 66 E N 3.598 123.813 120.200 0.025 0.000 2.085 66 E HA -0.220 4.122 4.350 -0.012 0.000 0.194 66 E C 1.569 178.193 176.600 0.040 0.000 0.994 66 E CA 1.406 57.824 56.400 0.031 0.000 0.801 66 E CB -0.261 29.449 29.700 0.018 0.000 0.743 66 E HN 0.642 nan 8.360 nan 0.000 0.453 67 A N 1.875 124.716 122.820 0.035 0.000 1.902 67 A HA -0.102 4.211 4.320 -0.012 0.000 0.217 67 A C 2.336 179.964 177.584 0.074 0.000 1.181 67 A CA 1.266 53.326 52.037 0.039 0.000 0.623 67 A CB -0.682 18.335 19.000 0.029 0.000 0.818 67 A HN 0.234 nan 8.150 nan 0.000 0.443 68 L N -0.981 120.307 121.223 0.109 0.000 2.217 68 L HA -0.091 4.241 4.340 -0.012 0.000 0.211 68 L C 2.974 180.006 176.870 0.270 0.000 1.107 68 L CA 0.746 55.716 54.840 0.218 0.000 0.783 68 L CB -0.458 41.713 42.059 0.186 0.000 0.919 68 L HN 0.426 nan 8.230 nan 0.000 0.442 69 A N 0.192 123.113 122.820 0.169 0.000 1.969 69 A HA -0.151 4.161 4.320 -0.012 0.000 0.218 69 A C 2.403 180.059 177.584 0.120 0.000 1.169 69 A CA 1.105 53.237 52.037 0.159 0.000 0.635 69 A CB -0.337 18.726 19.000 0.104 0.000 0.810 69 A HN 0.305 nan 8.150 nan 0.000 0.445 70 R N -0.443 120.102 120.500 0.074 0.000 2.092 70 R HA 0.006 4.339 4.340 -0.012 0.000 0.231 70 R C 1.931 178.219 176.300 -0.020 0.000 1.119 70 R CA 1.324 57.439 56.100 0.024 0.000 0.970 70 R CB -0.471 29.834 30.300 0.007 0.000 0.864 70 R HN 0.516 nan 8.270 nan 0.000 0.440 71 L N -0.526 120.674 121.223 -0.038 0.000 2.109 71 L HA -0.020 4.313 4.340 -0.012 0.000 0.207 71 L C 0.409 177.010 176.870 -0.449 0.000 1.086 71 L CA 0.925 55.605 54.840 -0.267 0.000 0.760 71 L CB -0.059 41.800 42.059 -0.333 0.000 0.910 71 L HN 0.017 nan 8.230 nan 0.000 0.437 72 F N 1.192 121.169 119.950 0.045 0.000 2.363 72 F HA 0.337 4.857 4.527 -0.011 0.000 0.366 72 F C -2.067 173.779 175.800 0.076 0.000 1.083 72 F CA -2.661 55.385 58.000 0.076 0.000 1.176 72 F CB 0.327 39.422 39.000 0.159 0.000 1.432 72 F HN -0.192 nan 8.300 nan 0.000 0.482 73 P HA 0.103 nan 4.420 nan 0.000 0.264 73 P C 0.859 178.238 177.300 0.132 0.000 1.193 73 P CA 0.940 64.107 63.100 0.111 0.000 0.763 73 P CB 1.119 32.853 31.700 0.057 0.000 0.810 74 G N 2.577 111.442 108.800 0.109 0.000 2.175 74 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.244 74 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.244 74 G C 0.812 175.772 174.900 0.100 0.000 0.982 74 G CA 0.126 45.279 45.100 0.088 0.000 0.641 74 G HN 0.508 nan 8.290 nan 0.000 0.527 75 L N 0.361 121.681 121.223 0.160 0.000 1.991 75 L HA -0.180 4.153 4.340 -0.012 0.000 0.221 75 L C 3.292 180.222 176.870 0.101 0.000 1.079 75 L CA 3.064 58.020 54.840 0.193 0.000 0.778 75 L CB -0.874 41.339 42.059 0.257 0.000 0.893 75 L HN 0.594 nan 8.230 nan 0.000 0.437 76 A N -0.200 122.667 122.820 0.078 0.000 1.940 76 A HA -0.293 4.020 4.320 -0.012 0.000 0.221 76 A C 2.176 179.706 177.584 -0.090 0.000 1.190 76 A CA 2.463 54.507 52.037 0.012 0.000 0.647 76 A CB -0.911 18.104 19.000 0.024 0.000 0.821 76 A HN 0.693 nan 8.150 nan 0.000 0.457 77 S N -1.139 114.521 115.700 -0.066 0.000 2.607 77 S HA 0.058 4.520 4.470 -0.012 0.000 0.224 77 S C 1.396 175.899 174.600 -0.162 0.000 0.969 77 S CA 0.596 58.741 58.200 -0.091 0.000 0.927 77 S CB -0.208 62.969 63.200 -0.038 0.000 0.772 77 S HN 0.618 nan 8.310 nan 0.000 0.533 78 R N 0.836 121.167 120.500 -0.281 0.000 2.317 78 R HA 0.381 4.714 4.340 -0.012 0.000 0.208 78 R C 0.781 176.660 176.300 -0.702 0.000 0.914 78 R CA 0.310 56.178 56.100 -0.388 0.000 1.060 78 R CB 0.063 30.181 30.300 -0.303 0.000 1.015 78 R HN 0.477 nan 8.270 nan 0.000 0.498 79 A N 1.075 123.439 122.820 -0.760 0.000 2.351 79 A HA 0.224 4.536 4.320 -0.012 0.000 0.257 79 A C 0.387 177.810 177.584 -0.268 0.000 1.087 79 A CA -0.114 51.532 52.037 -0.653 0.000 0.798 79 A CB 0.409 19.167 19.000 -0.403 0.000 1.033 79 A HN 0.286 nan 8.150 nan 0.000 0.488 80 R N 0.067 120.482 120.500 -0.141 0.000 2.629 80 R HA 0.063 4.395 4.340 -0.012 0.000 0.408 80 R C -0.088 176.223 176.300 0.019 0.000 1.057 80 R CA 0.348 56.432 56.100 -0.027 0.000 1.119 80 R CB 0.398 30.720 30.300 0.037 0.000 1.403 80 R HN 0.899 nan 8.270 nan 0.000 0.576 81 D N 0.500 120.899 120.400 -0.002 0.000 2.097 81 D HA -0.192 4.440 4.640 -0.012 0.000 0.197 81 D C 0.996 177.352 176.300 0.093 0.000 0.984 81 D CA 1.220 55.244 54.000 0.039 0.000 0.826 81 D CB -0.100 40.700 40.800 -0.001 0.000 0.973 81 D HN -0.054 nan 8.370 nan 0.000 0.460 82 D N 0.932 121.365 120.400 0.055 0.000 2.104 82 D HA -0.111 4.522 4.640 -0.012 0.000 0.194 82 D C 2.202 178.537 176.300 0.059 0.000 0.994 82 D CA 2.109 56.142 54.000 0.056 0.000 0.830 82 D CB -0.641 40.178 40.800 0.032 0.000 0.959 82 D HN 0.346 nan 8.370 nan 0.000 0.452 83 A N 1.000 123.859 122.820 0.065 0.000 1.877 83 A HA -0.071 4.242 4.320 -0.012 0.000 0.216 83 A C 2.320 179.960 177.584 0.093 0.000 1.186 83 A CA 2.495 54.585 52.037 0.089 0.000 0.620 83 A CB -0.825 18.248 19.000 0.120 0.000 0.822 83 A HN 0.248 nan 8.150 nan 0.000 0.443 84 A N -0.873 121.994 122.820 0.077 0.000 1.930 84 A HA -0.141 4.172 4.320 -0.012 0.000 0.217 84 A C 2.277 179.840 177.584 -0.035 0.000 1.175 84 A CA 1.580 53.598 52.037 -0.033 0.000 0.627 84 A CB -0.472 18.488 19.000 -0.067 0.000 0.815 84 A HN 0.410 nan 8.150 nan 0.000 0.443 85 R N -0.027 120.497 120.500 0.039 0.000 2.092 85 R HA -0.034 4.299 4.340 -0.012 0.000 0.231 85 R C 2.222 178.466 176.300 -0.094 0.000 1.119 85 R CA 1.485 57.533 56.100 -0.087 0.000 0.970 85 R CB -0.631 29.683 30.300 0.024 0.000 0.864 85 R HN 0.436 nan 8.270 nan 0.000 0.440 86 A N 1.146 123.945 122.820 -0.034 0.000 1.930 86 A HA -0.151 4.162 4.320 -0.012 0.000 0.217 86 A C 1.727 179.263 177.584 -0.079 0.000 1.175 86 A CA 1.681 53.695 52.037 -0.039 0.000 0.627 86 A CB -0.392 18.609 19.000 0.001 0.000 0.815 86 A HN 0.286 nan 8.150 nan 0.000 0.443 87 D N 0.094 120.460 120.400 -0.057 0.000 2.117 87 D HA -0.103 4.530 4.640 -0.012 0.000 0.197 87 D C 1.961 178.180 176.300 -0.136 0.000 0.987 87 D CA 0.944 54.900 54.000 -0.074 0.000 0.829 87 D CB -0.301 40.532 40.800 0.057 0.000 0.961 87 D HN 0.448 nan 8.370 nan 0.000 0.460 88 L N 0.639 121.766 121.223 -0.159 0.000 2.046 88 L HA -0.164 4.169 4.340 -0.012 0.000 0.208 88 L C 2.546 179.348 176.870 -0.114 0.000 1.077 88 L CA 1.138 55.879 54.840 -0.165 0.000 0.747 88 L CB -0.408 41.508 42.059 -0.239 0.000 0.896 88 L HN -0.019 nan 8.230 nan 0.000 0.432 89 A N -0.110 122.637 122.820 -0.123 0.000 1.902 89 A HA -0.233 4.080 4.320 -0.012 0.000 0.217 89 A C 1.924 179.446 177.584 -0.104 0.000 1.181 89 A CA 1.935 53.917 52.037 -0.091 0.000 0.623 89 A CB -0.535 18.421 19.000 -0.074 0.000 0.818 89 A HN 0.361 nan 8.150 nan 0.000 0.443 90 D N 0.171 120.444 120.400 -0.212 0.000 2.123 90 D HA -0.132 4.500 4.640 -0.012 0.000 0.196 90 D C 1.674 177.803 176.300 -0.285 0.000 0.992 90 D CA 1.195 54.931 54.000 -0.440 0.000 0.833 90 D CB -0.342 39.809 40.800 -1.082 0.000 0.954 90 D HN 0.471 nan 8.370 nan 0.000 0.455 91 L N -0.423 120.690 121.223 -0.185 0.000 2.599 91 L HA 0.150 4.482 4.340 -0.012 0.000 0.230 91 L C 1.389 178.287 176.870 0.047 0.000 1.141 91 L CA 0.324 55.153 54.840 -0.019 0.000 0.877 91 L CB -0.225 41.838 42.059 0.007 0.000 1.009 91 L HN 0.084 nan 8.230 nan 0.000 0.447 92 G N -0.157 108.657 108.800 0.022 0.000 2.198 92 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.260 92 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.260 92 G C 0.175 175.092 174.900 0.028 0.000 1.025 92 G CA 0.028 45.143 45.100 0.026 0.000 0.769 92 G HN 0.499 nan 8.290 nan 0.000 0.507 93 H N 0.745 119.762 119.070 -0.088 0.000 2.519 93 H HA 0.444 4.993 4.556 -0.012 0.000 0.316 93 H C -2.241 173.002 175.328 -0.141 0.000 1.065 93 H CA -1.571 54.410 56.048 -0.113 0.000 1.264 93 H CB 1.657 31.338 29.762 -0.135 0.000 1.413 93 H HN 0.103 nan 8.280 nan 0.000 0.465 94 P HA -0.045 nan 4.420 nan 0.000 0.269 94 P C -0.441 176.765 177.300 -0.156 0.000 1.209 94 P CA -0.304 62.681 63.100 -0.192 0.000 0.776 94 P CB 0.793 32.361 31.700 -0.220 0.000 0.876 95 V N 5.522 125.330 119.914 -0.176 0.000 2.572 95 V HA 0.150 4.263 4.120 -0.012 0.000 0.291 95 V C -1.357 174.649 176.094 -0.148 0.000 1.039 95 V CA -0.927 61.217 62.300 -0.261 0.000 1.055 95 V CB 0.032 31.645 31.823 -0.349 0.000 0.969 95 V HN 0.661 nan 8.190 nan 0.000 0.482 96 P HA 0.254 nan 4.420 nan 0.000 0.277 96 P C -0.697 176.624 177.300 0.034 0.000 1.240 96 P CA -0.514 62.583 63.100 -0.005 0.000 0.798 96 P CB 1.053 32.777 31.700 0.041 0.000 0.979 97 E N 0.752 120.950 120.200 -0.004 0.000 2.259 97 E HA 0.429 4.771 4.350 -0.012 0.000 0.281 97 E C 0.267 176.849 176.600 -0.030 0.000 1.027 97 E CA -0.523 55.861 56.400 -0.026 0.000 0.838 97 E CB 0.301 29.986 29.700 -0.026 0.000 1.066 97 E HN 0.582 nan 8.360 nan 0.000 0.401 98 G N 3.064 111.803 108.800 -0.102 0.000 2.432 98 G HA2 0.055 4.007 3.960 -0.012 0.000 0.257 98 G HA3 0.055 4.007 3.960 -0.012 0.000 0.257 98 G C 0.171 175.100 174.900 0.048 0.000 1.238 98 G CA -0.197 44.885 45.100 -0.030 0.000 0.838 98 G HN 0.807 nan 8.290 nan 0.000 0.547 99 D N -0.050 120.390 120.400 0.066 0.000 2.340 99 D HA -0.049 4.583 4.640 -0.012 0.000 0.220 99 D C 1.207 177.535 176.300 0.046 0.000 1.039 99 D CA -0.077 53.952 54.000 0.047 0.000 0.866 99 D CB 0.183 41.005 40.800 0.036 0.000 0.913 99 D HN 0.359 nan 8.370 nan 0.000 0.523 100 Q N -0.752 119.089 119.800 0.068 0.000 2.348 100 Q HA -0.277 4.056 4.340 -0.012 0.000 0.221 100 Q C 1.459 177.440 176.000 -0.032 0.000 0.735 100 Q CA 1.275 57.085 55.803 0.011 0.000 1.351 100 Q CB -2.507 26.240 28.738 0.014 0.000 1.640 100 Q HN 0.625 nan 8.270 nan 0.000 0.667 101 S N -1.373 114.319 115.700 -0.013 0.000 2.382 101 S HA -0.084 4.379 4.470 -0.012 0.000 0.228 101 S C 1.734 176.295 174.600 -0.065 0.000 1.027 101 S CA 1.521 59.711 58.200 -0.017 0.000 0.991 101 S CB -0.236 62.978 63.200 0.023 0.000 0.823 101 S HN 0.221 nan 8.310 nan 0.000 0.469 102 V N 2.030 121.870 119.914 -0.123 0.000 2.500 102 V HA 0.055 4.167 4.120 -0.012 0.000 0.243 102 V C 2.770 178.677 176.094 -0.313 0.000 1.039 102 V CA 1.377 63.511 62.300 -0.277 0.000 1.053 102 V CB -0.750 30.805 31.823 -0.446 0.000 0.695 102 V HN 0.379 nan 8.190 nan 0.000 0.463 103 R N 0.396 120.731 120.500 -0.275 0.000 2.127 103 R HA -0.182 4.151 4.340 -0.012 0.000 0.238 103 R C 1.902 178.090 176.300 -0.187 0.000 1.134 103 R CA 1.494 57.434 56.100 -0.267 0.000 0.975 103 R CB -0.127 30.000 30.300 -0.288 0.000 0.865 103 R HN 0.391 nan 8.270 nan 0.000 0.447 104 E N -0.339 119.778 120.200 -0.138 0.000 2.476 104 E HA 0.165 4.508 4.350 -0.012 0.000 0.196 104 E C 0.956 177.505 176.600 -0.086 0.000 1.029 104 E CA 0.048 56.391 56.400 -0.095 0.000 0.896 104 E CB 0.533 30.196 29.700 -0.061 0.000 1.012 104 E HN 0.314 nan 8.360 nan 0.000 0.475 105 A N 0.344 123.095 122.820 -0.115 0.000 2.167 105 A HA -0.014 4.299 4.320 -0.012 0.000 0.214 105 A C 0.357 177.895 177.584 -0.076 0.000 1.151 105 A CA 0.658 52.643 52.037 -0.086 0.000 0.735 105 A CB -0.243 18.694 19.000 -0.105 0.000 0.802 105 A HN 0.299 nan 8.150 nan 0.000 0.467 106 D N -0.937 119.404 120.400 -0.097 0.000 2.812 106 D HA -0.117 4.516 4.640 -0.012 0.000 0.237 106 D C -0.480 175.782 176.300 -0.063 0.000 1.162 106 D CA 0.419 54.374 54.000 -0.076 0.000 0.740 106 D CB -1.228 39.543 40.800 -0.048 0.000 1.000 106 D HN 0.487 nan 8.370 nan 0.000 0.416 107 L N 0.629 121.793 121.223 -0.097 0.000 2.461 107 L HA 0.216 4.549 4.340 -0.012 0.000 0.272 107 L C 1.385 178.237 176.870 -0.030 0.000 1.197 107 L CA -0.326 54.474 54.840 -0.067 0.000 0.836 107 L CB 0.717 42.684 42.059 -0.154 0.000 1.105 107 L HN 0.279 nan 8.230 nan 0.000 0.477 108 S N 2.000 117.707 115.700 0.012 0.000 2.624 108 S HA 0.143 4.606 4.470 -0.012 0.000 0.263 108 S C 0.908 175.526 174.600 0.030 0.000 1.287 108 S CA -0.718 57.495 58.200 0.020 0.000 0.990 108 S CB 1.105 64.326 63.200 0.036 0.000 0.950 108 S HN 0.662 nan 8.310 nan 0.000 0.561 109 L N 0.986 122.228 121.223 0.031 0.000 2.046 109 L HA -0.031 4.301 4.340 -0.012 0.000 0.208 109 L C 2.675 179.590 176.870 0.075 0.000 1.077 109 L CA 1.896 56.764 54.840 0.047 0.000 0.747 109 L CB -1.010 41.075 42.059 0.043 0.000 0.896 109 L HN 0.947 nan 8.230 nan 0.000 0.432 110 A N -0.615 122.246 122.820 0.069 0.000 1.902 110 A HA -0.262 4.051 4.320 -0.012 0.000 0.217 110 A C 2.125 179.779 177.584 0.117 0.000 1.181 110 A CA 1.929 54.014 52.037 0.081 0.000 0.623 110 A CB -0.611 18.424 19.000 0.058 0.000 0.818 110 A HN 0.584 nan 8.150 nan 0.000 0.443 111 E N -0.457 119.822 120.200 0.130 0.000 2.110 111 E HA -0.104 4.238 4.350 -0.012 0.000 0.193 111 E C 2.285 179.071 176.600 0.310 0.000 0.988 111 E CA 0.882 57.412 56.400 0.217 0.000 0.804 111 E CB -0.261 29.572 29.700 0.220 0.000 0.745 111 E HN 0.621 nan 8.360 nan 0.000 0.458 112 A N 0.936 123.866 122.820 0.183 0.000 1.978 112 A HA -0.176 4.137 4.320 -0.012 0.000 0.220 112 A C 2.125 179.825 177.584 0.193 0.000 1.170 112 A CA 1.033 53.156 52.037 0.144 0.000 0.636 112 A CB -0.578 18.437 19.000 0.026 0.000 0.810 112 A HN 0.162 nan 8.150 nan 0.000 0.448 113 L N -0.899 120.439 121.223 0.192 0.000 2.083 113 L HA -0.126 4.207 4.340 -0.012 0.000 0.209 113 L C 2.801 179.837 176.870 0.277 0.000 1.083 113 L CA 1.078 56.051 54.840 0.222 0.000 0.752 113 L CB -0.794 41.380 42.059 0.191 0.000 0.899 113 L HN 0.492 nan 8.230 nan 0.000 0.433 114 G N -0.879 108.068 108.800 0.246 0.000 2.408 114 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.217 114 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.217 114 G C 1.122 176.180 174.900 0.264 0.000 1.150 114 G CA 0.225 45.468 45.100 0.238 0.000 0.776 114 G HN 0.306 nan 8.290 nan 0.000 0.542 115 W N 0.725 122.090 121.300 0.109 0.000 2.358 115 W HA 0.125 4.776 4.660 -0.016 0.000 0.303 115 W C 2.551 179.042 176.519 -0.046 0.000 1.208 115 W CA 0.387 57.748 57.345 0.026 0.000 1.274 115 W CB -0.406 29.003 29.460 -0.084 0.000 1.138 115 W HN 0.081 nan 8.180 nan 0.000 0.515 116 L N -1.095 120.221 121.223 0.156 0.000 2.093 116 L HA -0.200 4.133 4.340 -0.012 0.000 0.208 116 L C 2.363 179.233 176.870 -0.000 0.000 1.085 116 L CA 1.257 56.060 54.840 -0.061 0.000 0.755 116 L CB -1.034 40.961 42.059 -0.107 0.000 0.904 116 L HN -0.002 nan 8.230 nan 0.000 0.435 117 F N 0.459 120.520 119.950 0.185 0.000 2.095 117 F HA -0.230 4.291 4.527 -0.009 0.000 0.298 117 F C 2.187 178.106 175.800 0.198 0.000 1.104 117 F CA 1.786 59.985 58.000 0.332 0.000 1.232 117 F CB -0.373 38.863 39.000 0.393 0.000 0.987 117 F HN -0.243 nan 8.300 nan 0.000 0.475 118 V N -0.500 119.418 119.914 0.005 0.000 2.358 118 V HA -0.246 3.867 4.120 -0.012 0.000 0.246 118 V C 2.664 178.639 176.094 -0.199 0.000 1.047 118 V CA 1.877 64.026 62.300 -0.251 0.000 1.035 118 V CB -0.937 30.745 31.823 -0.236 0.000 0.658 118 V HN 0.539 nan 8.190 nan 0.000 0.452 119 S N -0.545 115.136 115.700 -0.032 0.000 2.356 119 S HA -0.213 4.250 4.470 -0.012 0.000 0.223 119 S C 2.041 176.611 174.600 -0.050 0.000 1.032 119 S CA 1.539 59.775 58.200 0.059 0.000 1.005 119 S CB -0.243 62.955 63.200 -0.003 0.000 0.867 119 S HN 0.597 nan 8.310 nan 0.000 0.449 120 E N 0.496 120.591 120.200 -0.175 0.000 2.106 120 E HA -0.024 4.318 4.350 -0.012 0.000 0.192 120 E C 2.200 178.708 176.600 -0.153 0.000 0.984 120 E CA 1.079 57.368 56.400 -0.185 0.000 0.806 120 E CB -1.004 28.352 29.700 -0.572 0.000 0.750 120 E HN 0.629 nan 8.360 nan 0.000 0.458 121 G N 1.174 109.780 108.800 -0.324 0.000 2.443 121 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.219 121 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.219 121 G C 1.676 176.299 174.900 -0.462 0.000 1.131 121 G CA 1.126 45.793 45.100 -0.721 0.000 0.775 121 G HN 0.390 nan 8.290 nan 0.000 0.547 122 S N 0.320 115.828 115.700 -0.320 0.000 2.500 122 S HA -0.005 4.458 4.470 -0.012 0.000 0.239 122 S C 1.923 176.418 174.600 -0.175 0.000 0.989 122 S CA 1.220 59.263 58.200 -0.261 0.000 0.951 122 S CB -0.149 62.872 63.200 -0.299 0.000 0.759 122 S HN 0.448 nan 8.310 nan 0.000 0.523 123 K N 0.411 120.711 120.400 -0.167 0.000 2.365 123 K HA 0.255 4.567 4.320 -0.012 0.000 0.197 123 K C 0.191 176.697 176.600 -0.156 0.000 1.042 123 K CA 0.063 56.282 56.287 -0.114 0.000 0.987 123 K CB -0.222 32.229 32.500 -0.081 0.000 0.779 123 K HN 0.411 nan 8.250 nan 0.000 0.484 124 L N 0.834 121.908 121.223 -0.248 0.000 2.453 124 L HA 0.019 4.352 4.340 -0.012 0.000 0.272 124 L C 1.318 178.051 176.870 -0.228 0.000 1.182 124 L CA 0.475 55.145 54.840 -0.283 0.000 0.858 124 L CB 0.361 42.162 42.059 -0.430 0.000 1.120 124 L HN 0.483 nan 8.230 nan 0.000 0.474 125 G N 2.136 110.749 108.800 -0.311 0.000 2.184 125 G HA2 -0.366 3.587 3.960 -0.012 0.000 0.264 125 G HA3 -0.366 3.587 3.960 -0.012 0.000 0.264 125 G C 1.047 175.782 174.900 -0.274 0.000 0.975 125 G CA 0.577 45.407 45.100 -0.451 0.000 0.642 125 G HN 0.892 nan 8.290 nan 0.000 0.536 126 A N 0.129 122.866 122.820 -0.139 0.000 2.131 126 A HA 0.335 4.647 4.320 -0.012 0.000 0.220 126 A C 2.720 180.330 177.584 0.044 0.000 1.158 126 A CA 2.321 54.359 52.037 0.001 0.000 0.665 126 A CB -0.618 18.376 19.000 -0.010 0.000 0.795 126 A HN 1.847 nan 8.150 nan 0.000 0.460 127 A N -1.132 121.634 122.820 -0.090 0.000 2.015 127 A HA 0.058 4.370 4.320 -0.012 0.000 0.219 127 A C 1.942 179.672 177.584 0.245 0.000 1.163 127 A CA 1.031 53.083 52.037 0.025 0.000 0.646 127 A CB -0.654 18.286 19.000 -0.100 0.000 0.806 127 A HN 0.599 nan 8.150 nan 0.000 0.448 128 F N -0.380 119.619 119.950 0.082 0.000 2.206 128 F HA -0.054 4.467 4.527 -0.009 0.000 0.298 128 F C 2.078 177.892 175.800 0.023 0.000 1.090 128 F CA 0.422 58.443 58.000 0.035 0.000 1.323 128 F CB -0.156 38.853 39.000 0.015 0.000 1.028 128 F HN 0.123 nan 8.300 nan 0.000 0.492 129 L N -1.001 120.414 121.223 0.319 0.000 2.093 129 L HA -0.218 4.114 4.340 -0.012 0.000 0.208 129 L C 2.360 179.420 176.870 0.317 0.000 1.085 129 L CA 1.027 56.087 54.840 0.367 0.000 0.755 129 L CB -0.656 41.704 42.059 0.502 0.000 0.904 129 L HN 0.117 nan 8.230 nan 0.000 0.435 130 F N 1.140 121.176 119.950 0.143 0.000 2.134 130 F HA -0.240 4.283 4.527 -0.007 0.000 0.299 130 F C 2.620 178.438 175.800 0.029 0.000 1.097 130 F CA 1.696 59.747 58.000 0.086 0.000 1.264 130 F CB -0.151 38.877 39.000 0.048 0.000 1.001 130 F HN -0.117 nan 8.300 nan 0.000 0.479 131 K N 0.430 120.880 120.400 0.083 0.000 2.057 131 K HA -0.177 4.136 4.320 -0.012 0.000 0.206 131 K C 2.063 178.526 176.600 -0.228 0.000 1.050 131 K CA 1.420 57.671 56.287 -0.060 0.000 0.935 131 K CB -0.100 32.431 32.500 0.052 0.000 0.715 131 K HN 0.254 nan 8.250 nan 0.000 0.439 132 K N -0.097 120.100 120.400 -0.339 0.000 2.211 132 K HA -0.055 4.258 4.320 -0.012 0.000 0.203 132 K C 1.980 178.247 176.600 -0.554 0.000 1.050 132 K CA 0.917 56.792 56.287 -0.687 0.000 0.945 132 K CB -0.004 31.612 32.500 -1.473 0.000 0.732 132 K HN 0.153 nan 8.250 nan 0.000 0.451 133 A N 1.462 124.112 122.820 -0.284 0.000 2.015 133 A HA -0.055 4.258 4.320 -0.012 0.000 0.219 133 A C 2.307 179.719 177.584 -0.286 0.000 1.163 133 A CA 1.506 53.408 52.037 -0.226 0.000 0.646 133 A CB -0.479 18.334 19.000 -0.312 0.000 0.806 133 A HN 0.305 nan 8.150 nan 0.000 0.448 134 A N -0.071 122.556 122.820 -0.321 0.000 2.024 134 A HA 0.144 4.456 4.320 -0.012 0.000 0.220 134 A C 2.356 179.842 177.584 -0.164 0.000 1.164 134 A CA 1.808 53.692 52.037 -0.255 0.000 0.643 134 A CB -0.749 18.103 19.000 -0.248 0.000 0.806 134 A HN 1.022 nan 8.150 nan 0.000 0.451 135 A N -0.602 122.123 122.820 -0.158 0.000 2.015 135 A HA 0.119 4.431 4.320 -0.012 0.000 0.219 135 A C 1.758 179.305 177.584 -0.063 0.000 1.163 135 A CA 1.076 53.051 52.037 -0.102 0.000 0.646 135 A CB -0.370 18.567 19.000 -0.105 0.000 0.806 135 A HN 0.461 nan 8.150 nan 0.000 0.448 136 L N -0.763 120.419 121.223 -0.069 0.000 2.629 136 L HA 0.124 4.457 4.340 -0.012 0.000 0.230 136 L C -0.159 176.690 176.870 -0.035 0.000 1.151 136 L CA 0.017 54.833 54.840 -0.039 0.000 0.924 136 L CB -0.461 41.562 42.059 -0.059 0.000 1.137 136 L HN 0.442 nan 8.230 nan 0.000 0.457 137 E N 0.517 120.683 120.200 -0.057 0.000 2.320 137 E HA -0.197 4.146 4.350 -0.012 0.000 0.234 137 E C -0.630 175.968 176.600 -0.003 0.000 1.183 137 E CA 0.226 56.599 56.400 -0.046 0.000 0.713 137 E CB -1.390 28.287 29.700 -0.039 0.000 1.226 137 E HN 0.426 nan 8.360 nan 0.000 0.382 138 L N 0.536 121.734 121.223 -0.041 0.000 2.341 138 L HA 0.671 5.004 4.340 -0.012 0.000 0.267 138 L C 0.237 177.058 176.870 -0.083 0.000 1.009 138 L CA -0.976 53.882 54.840 0.030 0.000 0.819 138 L CB 1.448 43.473 42.059 -0.057 0.000 1.323 138 L HN 0.135 nan 8.230 nan 0.000 0.425 139 D N -0.672 119.749 120.400 0.035 0.000 2.921 139 D HA 0.072 4.705 4.640 -0.012 0.000 0.329 139 D C 0.307 176.772 176.300 0.275 0.000 1.293 139 D CA -0.538 53.461 54.000 -0.003 0.000 0.964 139 D CB 0.268 41.091 40.800 0.037 0.000 1.435 139 D HN 0.488 nan 8.370 nan 0.000 0.548 140 E N -0.133 120.356 120.200 0.482 0.000 2.401 140 E HA -0.149 4.193 4.350 -0.012 0.000 0.199 140 E C 0.002 176.740 176.600 0.230 0.000 1.023 140 E CA 0.934 57.565 56.400 0.384 0.000 0.859 140 E CB -0.414 29.445 29.700 0.263 0.000 0.780 140 E HN 0.371 nan 8.360 nan 0.000 0.523 141 N N -0.589 118.245 118.700 0.223 0.000 2.205 141 N HA 0.129 4.862 4.740 -0.012 0.000 0.201 141 N C -1.099 174.576 175.510 0.274 0.000 1.128 141 N CA 0.036 53.205 53.050 0.198 0.000 0.867 141 N CB 0.692 39.279 38.487 0.166 0.000 0.996 141 N HN 0.107 nan 8.380 nan 0.000 0.503 142 F N -0.650 119.358 119.950 0.098 0.000 2.839 142 F HA 0.421 4.942 4.527 -0.009 0.000 0.344 142 F C 0.848 176.712 175.800 0.107 0.000 1.242 142 F CA -0.076 57.975 58.000 0.086 0.000 1.091 142 F CB 0.741 39.774 39.000 0.054 0.000 1.374 142 F HN 0.075 nan 8.300 nan 0.000 0.553 143 G N 3.411 112.053 108.800 -0.263 0.000 2.396 143 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.242 143 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.242 143 G C 0.593 175.660 174.900 0.277 0.000 1.069 143 G CA 0.107 45.183 45.100 -0.041 0.000 0.633 143 G HN 1.722 nan 8.290 nan 0.000 0.517 144 A N -0.112 122.864 122.820 0.261 0.000 2.676 144 A HA 0.663 4.976 4.320 -0.012 0.000 0.297 144 A C 1.548 179.324 177.584 0.320 0.000 1.132 144 A CA 0.914 53.158 52.037 0.345 0.000 0.972 144 A CB -0.004 19.130 19.000 0.223 0.000 1.197 144 A HN 0.395 nan 8.150 nan 0.000 0.524 145 R N 0.295 120.955 120.500 0.268 0.000 2.105 145 R HA -0.163 4.169 4.340 -0.012 0.000 0.239 145 R C 1.948 178.358 176.300 0.182 0.000 1.135 145 R CA 1.759 57.981 56.100 0.203 0.000 0.967 145 R CB -0.473 29.917 30.300 0.150 0.000 0.861 145 R HN 0.864 nan 8.270 nan 0.000 0.442 146 H N 0.119 119.274 119.070 0.142 0.000 2.559 146 H HA 0.011 4.553 4.556 -0.024 0.000 0.273 146 H C 1.292 176.698 175.328 0.129 0.000 1.000 146 H CA 0.840 56.952 56.048 0.107 0.000 1.195 146 H CB 0.042 29.854 29.762 0.084 0.000 1.368 146 H HN 0.249 nan 8.280 nan 0.000 0.592 147 L N 0.721 121.808 121.223 -0.226 0.000 2.693 147 L HA 0.388 4.721 4.340 -0.012 0.000 0.235 147 L C 1.194 177.997 176.870 -0.112 0.000 1.127 147 L CA -0.106 54.668 54.840 -0.110 0.000 0.914 147 L CB 0.193 42.298 42.059 0.077 0.000 1.193 147 L HN 0.165 nan 8.230 nan 0.000 0.502 148 A N 1.450 124.181 122.820 -0.148 0.000 2.520 148 A HA 0.097 4.410 4.320 -0.012 0.000 0.235 148 A C 0.464 177.864 177.584 -0.307 0.000 1.065 148 A CA -0.223 51.586 52.037 -0.381 0.000 0.764 148 A CB -0.007 18.896 19.000 -0.161 0.000 1.002 148 A HN 0.468 nan 8.150 nan 0.000 0.502 149 E N 2.862 122.839 120.200 -0.371 0.000 2.360 149 E HA 0.414 4.756 4.350 -0.012 0.000 0.269 149 E C -2.255 174.264 176.600 -0.135 0.000 1.022 149 E CA -1.474 54.792 56.400 -0.222 0.000 0.887 149 E CB 0.096 29.669 29.700 -0.211 0.000 0.990 149 E HN 0.511 nan 8.360 nan 0.000 0.426 150 P HA 0.019 nan 4.420 nan 0.000 0.274 150 P C 0.407 177.683 177.300 -0.041 0.000 1.237 150 P CA -0.397 62.669 63.100 -0.055 0.000 0.793 150 P CB 1.166 32.843 31.700 -0.038 0.000 0.977 151 E N 1.858 122.041 120.200 -0.027 0.000 2.063 151 E HA -0.204 4.139 4.350 -0.012 0.000 0.221 151 E C 2.024 178.618 176.600 -0.009 0.000 1.052 151 E CA 2.464 58.855 56.400 -0.016 0.000 0.891 151 E CB -1.200 28.496 29.700 -0.007 0.000 0.792 151 E HN 0.787 nan 8.360 nan 0.000 0.482 152 G N -0.143 108.658 108.800 0.002 0.000 2.535 152 G HA2 0.108 4.061 3.960 -0.012 0.000 0.218 152 G HA3 0.108 4.061 3.960 -0.012 0.000 0.218 152 G C 0.622 175.527 174.900 0.010 0.000 1.122 152 G CA 1.018 46.124 45.100 0.011 0.000 0.769 152 G HN 0.615 nan 8.290 nan 0.000 0.549 153 G N -1.164 107.635 108.800 -0.003 0.000 2.697 153 G HA2 -0.135 3.818 3.960 -0.012 0.000 0.686 153 G HA3 -0.135 3.818 3.960 -0.012 0.000 0.686 153 G C 0.492 175.394 174.900 0.002 0.000 1.179 153 G CA -0.045 45.049 45.100 -0.010 0.000 0.765 153 G HN 0.337 nan 8.290 nan 0.000 0.649 154 R N 1.306 121.794 120.500 -0.020 0.000 2.096 154 R HA -0.061 4.271 4.340 -0.012 0.000 0.240 154 R C 3.217 179.549 176.300 0.054 0.000 1.139 154 R CA 2.478 58.573 56.100 -0.009 0.000 0.952 154 R CB -0.486 29.773 30.300 -0.070 0.000 0.854 154 R HN 1.030 nan 8.270 nan 0.000 0.436 155 A N 2.386 125.233 122.820 0.044 0.000 1.852 155 A HA -0.274 4.039 4.320 -0.012 0.000 0.217 155 A C 2.236 179.914 177.584 0.156 0.000 1.215 155 A CA 2.038 54.134 52.037 0.098 0.000 0.641 155 A CB -0.761 18.276 19.000 0.062 0.000 0.838 155 A HN 0.431 nan 8.150 nan 0.000 0.450 156 Q N -0.275 119.588 119.800 0.105 0.000 2.226 156 Q HA -0.098 4.235 4.340 -0.012 0.000 0.204 156 Q C 1.968 178.043 176.000 0.125 0.000 0.975 156 Q CA 1.800 57.664 55.803 0.101 0.000 0.866 156 Q CB -1.430 27.347 28.738 0.065 0.000 0.915 156 Q HN 0.591 nan 8.270 nan 0.000 0.440 157 G N 0.920 109.800 108.800 0.134 0.000 2.422 157 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.218 157 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.218 157 G C 1.122 176.167 174.900 0.242 0.000 1.146 157 G CA 0.642 45.833 45.100 0.151 0.000 0.769 157 G HN 0.558 nan 8.290 nan 0.000 0.547 158 W N 1.577 122.922 121.300 0.075 0.000 2.409 158 W HA -0.005 4.644 4.660 -0.020 0.000 0.299 158 W C 2.216 178.849 176.519 0.191 0.000 1.203 158 W CA 1.219 58.638 57.345 0.123 0.000 1.298 158 W CB 0.026 29.521 29.460 0.059 0.000 1.127 158 W HN 0.198 nan 8.180 nan 0.000 0.528 159 K N 0.610 121.058 120.400 0.080 0.000 2.097 159 K HA -0.176 4.137 4.320 -0.012 0.000 0.206 159 K C 2.235 178.803 176.600 -0.052 0.000 1.049 159 K CA 2.108 58.372 56.287 -0.038 0.000 0.933 159 K CB -0.519 32.018 32.500 0.060 0.000 0.717 159 K HN 0.115 nan 8.250 nan 0.000 0.442 160 S N 1.011 116.730 115.700 0.032 0.000 2.383 160 S HA -0.160 4.303 4.470 -0.012 0.000 0.227 160 S C 1.932 176.575 174.600 0.071 0.000 1.026 160 S CA 0.707 58.938 58.200 0.050 0.000 0.981 160 S CB -0.572 62.684 63.200 0.094 0.000 0.818 160 S HN 0.340 nan 8.310 nan 0.000 0.472 161 F N 2.765 122.688 119.950 -0.045 0.000 2.113 161 F HA 0.039 4.562 4.527 -0.008 0.000 0.297 161 F C 2.203 177.956 175.800 -0.077 0.000 1.103 161 F CA 1.094 59.097 58.000 0.005 0.000 1.248 161 F CB -0.544 38.408 39.000 -0.081 0.000 0.999 161 F HN 0.051 nan 8.300 nan 0.000 0.475 162 V N 0.705 120.366 119.914 -0.421 0.000 2.407 162 V HA -0.279 3.833 4.120 -0.012 0.000 0.248 162 V C 2.752 178.670 176.094 -0.294 0.000 1.055 162 V CA 1.640 63.656 62.300 -0.473 0.000 1.049 162 V CB -1.505 29.997 31.823 -0.535 0.000 0.662 162 V HN 0.505 nan 8.190 nan 0.000 0.455 163 A N -0.038 122.657 122.820 -0.208 0.000 1.902 163 A HA -0.182 4.131 4.320 -0.012 0.000 0.217 163 A C 2.174 179.655 177.584 -0.172 0.000 1.181 163 A CA 1.953 53.903 52.037 -0.145 0.000 0.623 163 A CB -0.480 18.463 19.000 -0.095 0.000 0.818 163 A HN 0.515 nan 8.150 nan 0.000 0.443 164 I N -1.018 119.426 120.570 -0.210 0.000 2.233 164 I HA -0.192 3.971 4.170 -0.012 0.000 0.243 164 I C 2.435 178.372 176.117 -0.299 0.000 1.093 164 I CA 1.129 62.255 61.300 -0.291 0.000 1.380 164 I CB -0.299 37.446 38.000 -0.425 0.000 1.067 164 I HN 0.402 nan 8.210 nan 0.000 0.413 165 L N 1.017 122.064 121.223 -0.293 0.000 2.012 165 L HA -0.264 4.069 4.340 -0.012 0.000 0.210 165 L C 1.883 178.662 176.870 -0.151 0.000 1.073 165 L CA 2.086 56.801 54.840 -0.209 0.000 0.748 165 L CB -0.745 41.100 42.059 -0.356 0.000 0.891 165 L HN 0.187 nan 8.230 nan 0.000 0.431 166 D N -0.559 119.747 120.400 -0.156 0.000 2.264 166 D HA -0.063 4.570 4.640 -0.012 0.000 0.208 166 D C 2.049 178.292 176.300 -0.096 0.000 0.966 166 D CA 1.189 55.125 54.000 -0.107 0.000 0.864 166 D CB -0.220 40.525 40.800 -0.091 0.000 0.933 166 D HN 0.563 nan 8.370 nan 0.000 0.499 167 G N 0.259 108.988 108.800 -0.118 0.000 2.623 167 G HA2 0.011 3.964 3.960 -0.012 0.000 0.214 167 G HA3 0.011 3.964 3.960 -0.012 0.000 0.214 167 G C 0.895 175.736 174.900 -0.099 0.000 1.138 167 G CA -0.237 44.800 45.100 -0.105 0.000 0.794 167 G HN 0.203 nan 8.290 nan 0.000 0.535 168 I N 1.020 121.525 120.570 -0.108 0.000 2.648 168 I HA 0.070 4.233 4.170 -0.012 0.000 0.284 168 I C 0.380 176.462 176.117 -0.058 0.000 1.153 168 I CA -0.009 61.238 61.300 -0.088 0.000 1.426 168 I CB 1.042 38.994 38.000 -0.080 0.000 1.381 168 I HN 0.104 nan 8.210 nan 0.000 0.571 169 E N 7.307 127.478 120.200 -0.048 0.000 2.115 169 E HA 0.512 4.855 4.350 -0.012 0.000 0.282 169 E C -1.422 175.164 176.600 -0.024 0.000 0.987 169 E CA -0.494 55.885 56.400 -0.035 0.000 0.797 169 E CB 0.824 30.505 29.700 -0.032 0.000 1.086 169 E HN 0.465 nan 8.360 nan 0.000 0.397 170 L N 3.905 125.117 121.223 -0.019 0.000 2.370 170 L HA 0.424 4.757 4.340 -0.012 0.000 0.266 170 L C 0.010 176.875 176.870 -0.008 0.000 1.002 170 L CA -1.359 53.476 54.840 -0.010 0.000 0.818 170 L CB 1.790 43.846 42.059 -0.005 0.000 1.325 170 L HN 0.640 nan 8.230 nan 0.000 0.418 171 N N -0.222 118.476 118.700 -0.004 0.000 2.364 171 N HA 0.095 4.828 4.740 -0.012 0.000 0.264 171 N C 0.470 175.979 175.510 -0.001 0.000 1.263 171 N CA -0.537 52.511 53.050 -0.003 0.000 0.959 171 N CB 0.530 39.016 38.487 -0.001 0.000 1.204 171 N HN 0.442 nan 8.380 nan 0.000 0.550 172 E N -0.638 119.561 120.200 -0.001 0.000 2.118 172 E HA -0.233 4.109 4.350 -0.012 0.000 0.195 172 E C 1.234 177.836 176.600 0.004 0.000 0.992 172 E CA 1.260 57.660 56.400 0.000 0.000 0.804 172 E CB -0.180 29.520 29.700 -0.000 0.000 0.741 172 E HN 0.811 nan 8.360 nan 0.000 0.458 173 E N 1.395 121.599 120.200 0.007 0.000 2.107 173 E HA -0.149 4.194 4.350 -0.012 0.000 0.191 173 E C 1.717 178.327 176.600 0.016 0.000 0.982 173 E CA 1.259 57.666 56.400 0.012 0.000 0.809 173 E CB -0.016 29.691 29.700 0.012 0.000 0.756 173 E HN 0.261 nan 8.360 nan 0.000 0.459 174 E N 0.097 120.306 120.200 0.014 0.000 2.106 174 E HA -0.158 4.185 4.350 -0.012 0.000 0.192 174 E C 1.960 178.572 176.600 0.019 0.000 0.984 174 E CA 1.005 57.417 56.400 0.020 0.000 0.806 174 E CB -0.019 29.690 29.700 0.015 0.000 0.750 174 E HN 0.310 nan 8.360 nan 0.000 0.458 175 E N 0.673 120.878 120.200 0.008 0.000 2.077 175 E HA -0.191 4.152 4.350 -0.012 0.000 0.193 175 E C 2.068 178.671 176.600 0.006 0.000 0.989 175 E CA 0.651 57.052 56.400 0.001 0.000 0.800 175 E CB -0.173 29.523 29.700 -0.007 0.000 0.746 175 E HN 0.191 nan 8.360 nan 0.000 0.452 176 R N 0.832 121.339 120.500 0.011 0.000 2.081 176 R HA -0.092 4.240 4.340 -0.012 0.000 0.235 176 R C 2.539 178.857 176.300 0.029 0.000 1.131 176 R CA 0.916 57.025 56.100 0.016 0.000 0.960 176 R CB -0.227 30.083 30.300 0.018 0.000 0.856 176 R HN 0.131 nan 8.270 nan 0.000 0.436 177 L N 0.207 121.452 121.223 0.038 0.000 2.093 177 L HA -0.106 4.227 4.340 -0.012 0.000 0.208 177 L C 2.708 179.622 176.870 0.074 0.000 1.085 177 L CA 1.172 56.048 54.840 0.059 0.000 0.755 177 L CB -0.488 41.607 42.059 0.059 0.000 0.904 177 L HN 0.321 nan 8.230 nan 0.000 0.435 178 A N 0.060 122.914 122.820 0.056 0.000 1.898 178 A HA -0.150 4.163 4.320 -0.012 0.000 0.216 178 A C 2.538 180.145 177.584 0.040 0.000 1.181 178 A CA 1.645 53.718 52.037 0.060 0.000 0.620 178 A CB -0.656 18.363 19.000 0.031 0.000 0.819 178 A HN 0.386 nan 8.150 nan 0.000 0.442 179 A N -0.133 122.696 122.820 0.015 0.000 1.902 179 A HA -0.173 4.139 4.320 -0.012 0.000 0.217 179 A C 2.145 179.746 177.584 0.028 0.000 1.181 179 A CA 1.992 54.032 52.037 0.005 0.000 0.623 179 A CB -0.461 18.538 19.000 -0.003 0.000 0.818 179 A HN 0.565 nan 8.150 nan 0.000 0.443 180 K N -0.533 119.893 120.400 0.043 0.000 2.057 180 K HA -0.114 4.199 4.320 -0.012 0.000 0.207 180 K C 2.042 178.674 176.600 0.052 0.000 1.049 180 K CA 1.466 57.787 56.287 0.056 0.000 0.931 180 K CB -0.568 31.977 32.500 0.075 0.000 0.714 180 K HN 0.372 nan 8.250 nan 0.000 0.440 181 G N 0.452 109.300 108.800 0.080 0.000 2.418 181 G HA2 -0.265 3.687 3.960 -0.012 0.000 0.217 181 G HA3 -0.265 3.687 3.960 -0.012 0.000 0.217 181 G C 1.572 176.301 174.900 -0.286 0.000 1.158 181 G CA 0.969 46.089 45.100 0.033 0.000 0.771 181 G HN 0.455 nan 8.290 nan 0.000 0.545 182 A N 0.487 123.276 122.820 -0.052 0.000 1.898 182 A HA 0.023 4.335 4.320 -0.012 0.000 0.216 182 A C 2.639 180.275 177.584 0.086 0.000 1.181 182 A CA 2.249 54.324 52.037 0.064 0.000 0.620 182 A CB -0.788 18.362 19.000 0.251 0.000 0.819 182 A HN 0.445 nan 8.150 nan 0.000 0.442 183 S N -0.156 115.576 115.700 0.054 0.000 2.356 183 S HA -0.194 4.269 4.470 -0.012 0.000 0.223 183 S C 1.685 176.289 174.600 0.007 0.000 1.032 183 S CA 1.748 59.992 58.200 0.072 0.000 1.005 183 S CB -0.531 62.694 63.200 0.041 0.000 0.867 183 S HN 0.545 nan 8.310 nan 0.000 0.449 184 D N 1.395 121.736 120.400 -0.098 0.000 2.149 184 D HA -0.017 4.615 4.640 -0.012 0.000 0.198 184 D C 2.191 178.246 176.300 -0.408 0.000 0.990 184 D CA 1.335 55.260 54.000 -0.125 0.000 0.839 184 D CB -0.638 40.185 40.800 0.038 0.000 0.948 184 D HN 0.511 nan 8.370 nan 0.000 0.460 185 A N -0.098 122.172 122.820 -0.917 0.000 1.930 185 A HA -0.123 4.190 4.320 -0.012 0.000 0.217 185 A C 2.106 179.526 177.584 -0.273 0.000 1.175 185 A CA 0.812 52.273 52.037 -0.961 0.000 0.627 185 A CB -0.927 17.491 19.000 -0.970 0.000 0.815 185 A HN 0.150 nan 8.150 nan 0.000 0.443 186 F N 0.495 120.345 119.950 -0.167 0.000 2.134 186 F HA -0.178 4.344 4.527 -0.007 0.000 0.299 186 F C 2.283 178.064 175.800 -0.032 0.000 1.097 186 F CA 1.976 59.926 58.000 -0.083 0.000 1.264 186 F CB -0.427 38.540 39.000 -0.054 0.000 1.001 186 F HN 0.308 nan 8.300 nan 0.000 0.479 187 N N -0.555 118.238 118.700 0.155 0.000 2.166 187 N HA -0.225 4.507 4.740 -0.012 0.000 0.186 187 N C 1.857 177.430 175.510 0.106 0.000 1.019 187 N CA 0.790 53.909 53.050 0.114 0.000 0.856 187 N CB -0.131 38.409 38.487 0.089 0.000 0.993 187 N HN 0.016 nan 8.380 nan 0.000 0.426 188 R N 0.924 121.496 120.500 0.120 0.000 2.073 188 R HA -0.076 4.257 4.340 -0.012 0.000 0.234 188 R C 1.740 178.105 176.300 0.109 0.000 1.134 188 R CA 1.287 57.503 56.100 0.193 0.000 0.952 188 R CB -0.948 29.603 30.300 0.417 0.000 0.850 188 R HN 0.199 nan 8.270 nan 0.000 0.433 189 F N 0.333 120.202 119.950 -0.136 0.000 2.134 189 F HA -0.002 4.515 4.527 -0.017 0.000 0.299 189 F C 2.052 177.772 175.800 -0.133 0.000 1.097 189 F CA 2.069 59.871 58.000 -0.330 0.000 1.264 189 F CB -0.730 37.861 39.000 -0.682 0.000 1.001 189 F HN 0.206 nan 8.300 nan 0.000 0.479 190 G N -0.432 108.420 108.800 0.086 0.000 2.418 190 G HA2 -0.270 3.683 3.960 -0.012 0.000 0.217 190 G HA3 -0.270 3.683 3.960 -0.012 0.000 0.217 190 G C 1.361 176.258 174.900 -0.005 0.000 1.158 190 G CA 1.084 46.220 45.100 0.060 0.000 0.771 190 G HN 0.293 nan 8.290 nan 0.000 0.545 191 D N 0.504 120.908 120.400 0.006 0.000 2.144 191 D HA -0.060 4.573 4.640 -0.012 0.000 0.199 191 D C 2.638 178.917 176.300 -0.036 0.000 0.984 191 D CA 0.442 54.447 54.000 0.008 0.000 0.834 191 D CB -0.231 40.594 40.800 0.041 0.000 0.955 191 D HN 0.304 nan 8.370 nan 0.000 0.465 192 L N 0.145 121.298 121.223 -0.117 0.000 2.056 192 L HA -0.116 4.217 4.340 -0.012 0.000 0.207 192 L C 2.553 179.314 176.870 -0.182 0.000 1.078 192 L CA 0.578 55.308 54.840 -0.182 0.000 0.749 192 L CB -0.320 41.542 42.059 -0.327 0.000 0.901 192 L HN 0.037 nan 8.230 nan 0.000 0.433 193 L N -0.632 120.461 121.223 -0.216 0.000 2.046 193 L HA -0.179 4.154 4.340 -0.012 0.000 0.208 193 L C 2.718 179.671 176.870 0.139 0.000 1.077 193 L CA 0.961 55.801 54.840 -0.001 0.000 0.747 193 L CB -0.437 41.633 42.059 0.018 0.000 0.896 193 L HN 0.254 nan 8.230 nan 0.000 0.432 194 E N -0.207 120.026 120.200 0.055 0.000 2.150 194 E HA -0.216 4.127 4.350 -0.012 0.000 0.193 194 E C 2.128 178.777 176.600 0.081 0.000 0.985 194 E CA 0.824 57.269 56.400 0.075 0.000 0.814 194 E CB -0.146 29.578 29.700 0.039 0.000 0.752 194 E HN 0.405 nan 8.360 nan 0.000 0.466 195 R N 0.690 121.215 120.500 0.041 0.000 2.062 195 R HA -0.090 4.243 4.340 -0.012 0.000 0.229 195 R C 2.312 178.621 176.300 0.015 0.000 1.128 195 R CA 1.943 58.057 56.100 0.022 0.000 0.960 195 R CB -0.295 30.004 30.300 -0.002 0.000 0.855 195 R HN 0.211 nan 8.270 nan 0.000 0.432 196 T N -2.295 112.256 114.554 -0.005 0.000 3.035 196 T HA -0.026 4.316 4.350 -0.012 0.000 0.268 196 T C 1.328 175.913 174.700 -0.192 0.000 1.109 196 T CA 0.704 62.746 62.100 -0.096 0.000 1.119 196 T CB -0.136 68.623 68.868 -0.182 0.000 0.900 196 T HN 0.189 nan 8.240 nan 0.000 0.503 197 F N 1.656 121.600 119.950 -0.011 0.000 2.695 197 F HA 0.634 5.153 4.527 -0.013 0.000 0.303 197 F C 1.767 177.570 175.800 0.005 0.000 1.091 197 F CA -0.825 57.176 58.000 0.003 0.000 1.300 197 F CB -0.241 38.760 39.000 0.001 0.000 1.071 197 F HN 0.249 nan 8.300 nan 0.000 0.578 198 A N 0.000 122.894 122.820 0.124 0.000 2.254 198 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 198 A CA 0.000 52.084 52.037 0.079 0.000 0.836 198 A CB 0.000 19.028 19.000 0.046 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486