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 1iru_1_F DATA FIRST_RESID 4 DATA SEQUENCE NQYDNDVTVW SPQGRIHQIE YAMEAVKQGS ATVGLKSKTH AVLVALKRAQ DATA SEQUENCE SELAAHQKKI LHVDNHIGIS IAGLTADARL LCNFMRQECL DSRFVFDRPL DATA SEQUENCE PVSRLVSLIG SKTQIPTQRY GRRPYGVGLL IAGYDDMGPH IFQTCPSANY DATA SEQUENCE FDCRAMSIGA RSQSARTYLE RHMSEFMECN LNELVKHGLR ALRETLPAEQ DATA SEQUENCE DLTTKNVSIG IVGKDLEFTI YDDDDVSPFL EGLEERPQ 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.533 175.510 0.038 0.000 1.280 4 N CA 0.000 53.100 53.050 0.083 0.000 0.885 4 N CB 0.000 38.523 38.487 0.060 0.000 1.341 5 Q N -0.071 119.680 119.800 -0.081 0.000 2.368 5 Q HA -0.102 4.238 4.340 0.001 0.000 0.210 5 Q C 0.192 176.006 176.000 -0.311 0.000 0.982 5 Q CA 1.405 57.049 55.803 -0.266 0.000 0.884 5 Q CB -0.537 27.913 28.738 -0.480 0.000 0.933 5 Q HN 0.451 nan 8.270 nan 0.000 0.460 6 Y N 0.254 120.621 120.300 0.112 0.000 2.607 6 Y HA 0.245 4.796 4.550 0.001 0.000 0.266 6 Y C 0.601 176.611 175.900 0.184 0.000 1.178 6 Y CA -0.466 57.710 58.100 0.127 0.000 1.226 6 Y CB 0.644 39.189 38.460 0.143 0.000 1.144 6 Y HN 0.097 nan 8.280 nan 0.000 0.528 7 D N -0.676 119.868 120.400 0.240 0.000 2.423 7 D HA 0.015 4.656 4.640 0.001 0.000 0.208 7 D C 0.980 177.339 176.300 0.098 0.000 1.068 7 D CA 0.450 54.558 54.000 0.181 0.000 0.860 7 D CB 0.210 41.145 40.800 0.225 0.000 0.992 7 D HN 0.360 nan 8.370 nan 0.000 0.504 8 N N 0.786 119.527 118.700 0.068 0.000 2.325 8 N HA 0.014 4.754 4.740 0.001 0.000 0.182 8 N C -0.293 175.197 175.510 -0.033 0.000 1.088 8 N CA 0.412 53.481 53.050 0.031 0.000 0.879 8 N CB 1.243 39.744 38.487 0.024 0.000 0.983 8 N HN 0.169 nan 8.380 nan 0.000 0.471 9 D N 0.527 120.900 120.400 -0.045 0.000 2.629 9 D HA 0.085 4.726 4.640 0.001 0.000 0.250 9 D C 1.314 177.548 176.300 -0.110 0.000 1.126 9 D CA -0.373 53.566 54.000 -0.101 0.000 0.852 9 D CB 3.124 43.882 40.800 -0.071 0.000 1.335 9 D HN -0.195 nan 8.370 nan 0.000 0.518 10 V N 0.279 120.108 119.914 -0.143 0.000 3.241 10 V HA -0.135 3.985 4.120 0.001 0.000 0.269 10 V C 1.711 177.677 176.094 -0.214 0.000 1.151 10 V CA 1.731 63.923 62.300 -0.180 0.000 1.158 10 V CB -1.265 30.463 31.823 -0.159 0.000 0.764 10 V HN 0.644 nan 8.190 nan 0.000 0.508 11 T N -2.506 111.976 114.554 -0.121 0.000 3.107 11 T HA 0.264 4.614 4.350 0.001 0.000 0.249 11 T C 0.516 175.162 174.700 -0.090 0.000 1.096 11 T CA 0.159 62.206 62.100 -0.088 0.000 1.012 11 T CB -0.071 68.848 68.868 0.085 0.000 0.977 11 T HN 0.302 nan 8.240 nan 0.000 0.527 12 V N 2.427 122.289 119.914 -0.088 0.000 2.333 12 V HA 0.382 4.502 4.120 0.001 0.000 0.274 12 V C -0.525 175.557 176.094 -0.021 0.000 1.028 12 V CA -1.627 60.684 62.300 0.017 0.000 0.851 12 V CB 0.009 31.887 31.823 0.092 0.000 1.000 12 V HN 0.492 nan 8.190 nan 0.000 0.456 13 W N 3.269 124.582 121.300 0.022 0.000 2.237 13 W HA 0.477 5.138 4.660 0.001 0.000 0.335 13 W C 1.023 177.495 176.519 -0.079 0.000 1.230 13 W CA -0.058 57.254 57.345 -0.055 0.000 1.253 13 W CB 1.026 30.456 29.460 -0.049 0.000 1.129 13 W HN 0.637 nan 8.180 nan 0.000 0.590 14 S N 1.409 117.125 115.700 0.028 0.000 2.672 14 S HA 0.386 4.857 4.470 0.001 0.000 0.276 14 S C -1.944 172.493 174.600 -0.271 0.000 1.207 14 S CA -1.241 56.762 58.200 -0.328 0.000 1.002 14 S CB 1.472 64.429 63.200 -0.406 0.000 0.998 14 S HN 0.281 nan 8.310 nan 0.000 0.542 15 P HA 0.038 nan 4.420 nan 0.000 0.236 15 P C 0.275 177.489 177.300 -0.144 0.000 1.172 15 P CA 0.870 63.828 63.100 -0.236 0.000 0.759 15 P CB -0.111 31.443 31.700 -0.244 0.000 0.843 16 Q N -1.867 117.856 119.800 -0.128 0.000 2.194 16 Q HA 0.345 4.686 4.340 0.001 0.000 0.214 16 Q C 0.887 176.858 176.000 -0.047 0.000 0.838 16 Q CA 0.226 55.988 55.803 -0.069 0.000 0.972 16 Q CB 0.244 28.962 28.738 -0.034 0.000 1.131 16 Q HN 0.076 nan 8.270 nan 0.000 0.498 17 G N 1.641 110.416 108.800 -0.043 0.000 2.256 17 G HA2 -0.290 3.670 3.960 0.001 0.000 0.272 17 G HA3 -0.290 3.670 3.960 0.001 0.000 0.272 17 G C -0.346 174.660 174.900 0.176 0.000 1.076 17 G CA 0.029 45.120 45.100 -0.014 0.000 0.882 17 G HN 0.183 nan 8.290 nan 0.000 0.497 18 R N -1.304 119.304 120.500 0.180 0.000 2.867 18 R HA 0.758 5.098 4.340 0.001 0.000 0.268 18 R C -0.215 176.026 176.300 -0.098 0.000 1.014 18 R CA -1.070 55.071 56.100 0.069 0.000 0.946 18 R CB 1.621 31.893 30.300 -0.046 0.000 1.208 18 R HN 0.174 nan 8.270 nan 0.000 0.477 19 I N 2.844 123.286 120.570 -0.214 0.000 2.537 19 I HA 0.186 4.357 4.170 0.001 0.000 0.276 19 I C 0.631 176.567 176.117 -0.302 0.000 1.063 19 I CA -0.632 60.455 61.300 -0.355 0.000 1.144 19 I CB 1.160 38.894 38.000 -0.444 0.000 1.252 19 I HN 0.615 nan 8.210 nan 0.000 0.480 20 H N 3.008 121.926 119.070 -0.254 0.000 2.357 20 H HA -0.186 4.371 4.556 0.001 0.000 0.296 20 H C 1.735 176.615 175.328 -0.745 0.000 1.108 20 H CA 1.577 57.313 56.048 -0.520 0.000 1.273 20 H CB 0.114 29.517 29.762 -0.597 0.000 1.367 20 H HN 0.556 nan 8.280 nan 0.000 0.498 21 Q N 0.394 119.971 119.800 -0.372 0.000 2.096 21 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 21 Q C 2.754 178.687 176.000 -0.112 0.000 0.982 21 Q CA 0.884 56.550 55.803 -0.229 0.000 0.850 21 Q CB -0.362 28.296 28.738 -0.133 0.000 0.901 21 Q HN 0.534 nan 8.270 nan 0.000 0.422 22 I N 0.666 121.162 120.570 -0.124 0.000 2.179 22 I HA -0.275 3.895 4.170 0.001 0.000 0.242 22 I C 2.162 178.285 176.117 0.010 0.000 1.088 22 I CA 1.241 62.510 61.300 -0.051 0.000 1.357 22 I CB -0.447 37.507 38.000 -0.078 0.000 1.051 22 I HN 0.269 nan 8.210 nan 0.000 0.409 23 E N 0.463 120.661 120.200 -0.005 0.000 2.058 23 E HA -0.245 4.105 4.350 0.001 0.000 0.194 23 E C 2.248 178.974 176.600 0.210 0.000 0.997 23 E CA 1.593 58.047 56.400 0.090 0.000 0.801 23 E CB -0.353 29.412 29.700 0.107 0.000 0.746 23 E HN 0.587 nan 8.360 nan 0.000 0.450 24 Y N 0.671 121.003 120.300 0.053 0.000 2.114 24 Y HA -0.273 4.278 4.550 0.001 0.000 0.282 24 Y C 2.712 178.627 175.900 0.025 0.000 1.165 24 Y CA 0.175 58.294 58.100 0.032 0.000 1.148 24 Y CB -0.240 38.236 38.460 0.026 0.000 0.972 24 Y HN 0.118 nan 8.280 nan 0.000 0.504 25 A N 0.289 123.224 122.820 0.192 0.000 1.933 25 A HA -0.223 4.097 4.320 0.001 0.000 0.218 25 A C 2.179 179.824 177.584 0.102 0.000 1.175 25 A CA 1.562 53.668 52.037 0.115 0.000 0.628 25 A CB -0.607 18.443 19.000 0.083 0.000 0.814 25 A HN 0.349 nan 8.150 nan 0.000 0.444 26 M N -0.418 119.246 119.600 0.107 0.000 2.202 26 M HA -0.122 4.359 4.480 0.001 0.000 0.262 26 M C 1.738 178.088 176.300 0.082 0.000 1.063 26 M CA 1.156 56.512 55.300 0.093 0.000 1.097 26 M CB -1.241 31.415 32.600 0.093 0.000 1.382 26 M HN 0.365 nan 8.290 nan 0.000 0.413 27 E N 0.327 120.583 120.200 0.093 0.000 2.204 27 E HA -0.071 4.280 4.350 0.001 0.000 0.195 27 E C 2.074 178.700 176.600 0.044 0.000 0.990 27 E CA 1.222 57.660 56.400 0.063 0.000 0.821 27 E CB -0.281 29.449 29.700 0.051 0.000 0.750 27 E HN 0.496 nan 8.360 nan 0.000 0.477 28 A N 0.711 123.562 122.820 0.051 0.000 1.972 28 A HA -0.138 4.182 4.320 0.001 0.000 0.219 28 A C 2.558 180.166 177.584 0.040 0.000 1.169 28 A CA 1.358 53.419 52.037 0.039 0.000 0.635 28 A CB -0.485 18.541 19.000 0.045 0.000 0.810 28 A HN 0.145 nan 8.150 nan 0.000 0.446 29 V N 0.269 120.213 119.914 0.050 0.000 2.270 29 V HA -0.284 3.836 4.120 0.001 0.000 0.245 29 V C 2.360 178.477 176.094 0.037 0.000 1.043 29 V CA 2.285 64.614 62.300 0.048 0.000 1.014 29 V CB -0.827 31.030 31.823 0.056 0.000 0.645 29 V HN 0.541 nan 8.190 nan 0.000 0.447 30 K N -0.142 120.278 120.400 0.034 0.000 2.127 30 K HA -0.250 4.071 4.320 0.001 0.000 0.208 30 K C 2.295 178.907 176.600 0.021 0.000 1.047 30 K CA 1.564 57.867 56.287 0.026 0.000 0.927 30 K CB -0.260 32.255 32.500 0.025 0.000 0.716 30 K HN 0.484 nan 8.250 nan 0.000 0.450 31 Q N 0.253 120.065 119.800 0.020 0.000 2.079 31 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 31 Q C 1.339 177.350 176.000 0.017 0.000 0.974 31 Q CA 1.042 56.853 55.803 0.014 0.000 0.840 31 Q CB -0.734 28.010 28.738 0.010 0.000 0.898 31 Q HN 0.321 nan 8.270 nan 0.000 0.430 32 G N 1.800 110.614 108.800 0.023 0.000 2.562 32 G HA2 0.122 4.083 3.960 0.001 0.000 0.233 32 G HA3 0.122 4.083 3.960 0.001 0.000 0.233 32 G C -0.091 174.824 174.900 0.026 0.000 1.266 32 G CA 0.118 45.234 45.100 0.026 0.000 0.852 32 G HN 0.295 nan 8.290 nan 0.000 0.581 33 S N 0.422 116.138 115.700 0.028 0.000 2.573 33 S HA 0.489 4.960 4.470 0.001 0.000 0.277 33 S C 0.722 175.338 174.600 0.026 0.000 1.346 33 S CA -0.191 58.026 58.200 0.027 0.000 1.034 33 S CB 1.194 64.415 63.200 0.034 0.000 0.879 33 S HN 1.352 nan 8.310 nan 0.000 0.528 34 A N 1.411 124.244 122.820 0.021 0.000 2.425 34 A HA 0.552 4.873 4.320 0.001 0.000 0.242 34 A C 0.543 178.139 177.584 0.019 0.000 1.077 34 A CA -0.064 51.984 52.037 0.019 0.000 0.781 34 A CB 0.081 19.089 19.000 0.013 0.000 1.020 34 A HN 1.004 nan 8.150 nan 0.000 0.494 35 T N 0.085 114.652 114.554 0.022 0.000 2.894 35 T HA 0.572 4.923 4.350 0.001 0.000 0.309 35 T C -1.301 173.412 174.700 0.022 0.000 1.208 35 T CA -0.375 61.739 62.100 0.023 0.000 1.016 35 T CB 1.170 70.060 68.868 0.035 0.000 1.192 35 T HN 0.830 nan 8.240 nan 0.000 0.491 36 V N 1.710 121.634 119.914 0.017 0.000 2.876 36 V HA 0.936 5.057 4.120 0.001 0.000 0.312 36 V C 0.414 176.515 176.094 0.011 0.000 1.085 36 V CA -0.479 61.829 62.300 0.014 0.000 0.945 36 V CB 2.177 34.003 31.823 0.006 0.000 1.017 36 V HN 1.181 nan 8.190 nan 0.000 0.428 37 G N 3.438 112.241 108.800 0.004 0.000 2.682 37 G HA2 0.790 4.751 3.960 0.001 0.000 0.300 37 G HA3 0.790 4.751 3.960 0.001 0.000 0.300 37 G C -1.829 173.037 174.900 -0.056 0.000 1.391 37 G CA -0.511 44.588 45.100 -0.002 0.000 0.990 37 G HN 0.851 nan 8.290 nan 0.000 0.501 38 L N -1.006 120.159 121.223 -0.097 0.000 2.653 38 L HA 0.850 5.190 4.340 0.001 0.000 0.257 38 L C -0.930 175.857 176.870 -0.139 0.000 0.969 38 L CA -2.025 52.690 54.840 -0.209 0.000 0.869 38 L CB 1.117 42.841 42.059 -0.558 0.000 1.439 38 L HN 0.850 nan 8.230 nan 0.000 0.414 39 K N -0.239 120.096 120.400 -0.109 0.000 2.426 39 K HA 0.869 5.189 4.320 0.001 0.000 0.251 39 K C -0.181 176.439 176.600 0.032 0.000 0.941 39 K CA -0.103 56.180 56.287 -0.007 0.000 0.808 39 K CB 2.410 34.928 32.500 0.029 0.000 1.265 39 K HN 0.854 nan 8.250 nan 0.000 0.432 40 S N 1.479 117.230 115.700 0.085 0.000 2.218 40 S HA 0.098 4.568 4.470 0.001 0.000 0.225 40 S C 0.800 175.466 174.600 0.110 0.000 1.243 40 S CA -0.020 58.253 58.200 0.122 0.000 1.057 40 S CB -0.194 63.092 63.200 0.143 0.000 0.985 40 S HN 0.858 nan 8.310 nan 0.000 0.434 41 K N -0.284 120.185 120.400 0.115 0.000 2.402 41 K HA 0.239 4.559 4.320 0.001 0.000 0.204 41 K C 0.890 177.559 176.600 0.116 0.000 1.056 41 K CA 0.494 56.838 56.287 0.095 0.000 1.069 41 K CB 0.359 32.908 32.500 0.081 0.000 0.888 41 K HN 0.652 nan 8.250 nan 0.000 0.546 42 T N -3.012 111.620 114.554 0.131 0.000 3.080 42 T HA 0.217 4.568 4.350 0.001 0.000 0.280 42 T C -0.007 174.568 174.700 -0.209 0.000 0.926 42 T CA -0.474 61.652 62.100 0.044 0.000 0.883 42 T CB -0.162 68.765 68.868 0.098 0.000 1.194 42 T HN 0.155 nan 8.240 nan 0.000 0.541 43 H N 0.347 119.419 119.070 0.003 0.000 2.930 43 H HA 0.718 5.275 4.556 0.001 0.000 0.371 43 H C -1.233 174.120 175.328 0.040 0.000 1.169 43 H CA -0.835 55.209 56.048 -0.006 0.000 1.157 43 H CB 2.304 32.063 29.762 -0.004 0.000 1.789 43 H HN 0.366 nan 8.280 nan 0.000 0.547 44 A N 2.365 125.289 122.820 0.172 0.000 2.331 44 A HA 0.623 4.943 4.320 0.001 0.000 0.320 44 A C -0.789 176.885 177.584 0.150 0.000 1.138 44 A CA -0.560 51.567 52.037 0.149 0.000 0.790 44 A CB 1.163 20.274 19.000 0.184 0.000 1.206 44 A HN 0.317 nan 8.150 nan 0.000 0.470 45 V N 3.425 123.393 119.914 0.091 0.000 2.638 45 V HA 0.453 4.574 4.120 0.001 0.000 0.306 45 V C -0.597 175.528 176.094 0.051 0.000 1.052 45 V CA -0.333 62.003 62.300 0.061 0.000 0.885 45 V CB 1.741 33.563 31.823 -0.001 0.000 0.999 45 V HN 0.821 nan 8.190 nan 0.000 0.424 46 L N 4.755 126.023 121.223 0.075 0.000 2.346 46 L HA 0.783 5.124 4.340 0.001 0.000 0.276 46 L C -0.893 175.986 176.870 0.016 0.000 1.006 46 L CA -0.756 54.129 54.840 0.076 0.000 0.817 46 L CB 2.140 44.300 42.059 0.168 0.000 1.272 46 L HN 0.358 nan 8.230 nan 0.000 0.421 47 V N 2.116 122.031 119.914 0.001 0.000 2.760 47 V HA 0.902 5.022 4.120 0.001 0.000 0.309 47 V C -0.636 175.454 176.094 -0.007 0.000 1.077 47 V CA -0.397 61.885 62.300 -0.029 0.000 0.910 47 V CB 1.997 33.790 31.823 -0.050 0.000 1.008 47 V HN 0.878 nan 8.190 nan 0.000 0.424 48 A N 3.859 126.673 122.820 -0.011 0.000 2.594 48 A HA 0.874 5.195 4.320 0.001 0.000 0.295 48 A C -1.890 175.691 177.584 -0.004 0.000 1.071 48 A CA -0.564 51.476 52.037 0.004 0.000 0.685 48 A CB 1.765 20.781 19.000 0.026 0.000 1.285 48 A HN 0.897 nan 8.150 nan 0.000 0.405 49 L N 1.216 122.442 121.223 0.006 0.000 2.272 49 L HA 0.552 4.893 4.340 0.001 0.000 0.289 49 L C -0.211 176.679 176.870 0.033 0.000 1.032 49 L CA -0.005 54.839 54.840 0.007 0.000 0.810 49 L CB 0.927 42.991 42.059 0.008 0.000 1.205 49 L HN 0.650 nan 8.230 nan 0.000 0.422 50 K N 5.202 125.627 120.400 0.042 0.000 2.143 50 K HA 0.552 4.873 4.320 0.001 0.000 0.272 50 K C -0.599 176.128 176.600 0.212 0.000 1.001 50 K CA -0.668 55.684 56.287 0.108 0.000 0.915 50 K CB 1.495 34.062 32.500 0.112 0.000 1.047 50 K HN 0.560 nan 8.250 nan 0.000 0.458 51 R N 0.548 121.145 120.500 0.162 0.000 2.668 51 R HA 0.584 4.925 4.340 0.001 0.000 0.279 51 R C -0.958 175.336 176.300 -0.010 0.000 0.976 51 R CA -0.789 55.377 56.100 0.109 0.000 0.978 51 R CB 1.894 32.221 30.300 0.045 0.000 1.133 51 R HN 0.653 nan 8.270 nan 0.000 0.484 52 A N 1.672 124.405 122.820 -0.145 0.000 2.330 52 A HA 0.241 4.562 4.320 0.001 0.000 0.313 52 A C 0.292 177.794 177.584 -0.136 0.000 1.124 52 A CA -0.659 51.210 52.037 -0.280 0.000 0.774 52 A CB 1.645 20.285 19.000 -0.599 0.000 1.198 52 A HN 0.879 nan 8.150 nan 0.000 0.465 53 Q N 0.958 120.699 119.800 -0.098 0.000 1.956 53 Q HA -0.125 4.216 4.340 0.001 0.000 0.208 53 Q C 1.162 177.127 176.000 -0.059 0.000 0.998 53 Q CA 2.357 58.125 55.803 -0.059 0.000 0.855 53 Q CB -0.161 28.550 28.738 -0.045 0.000 0.928 53 Q HN 0.940 nan 8.270 nan 0.000 0.418 54 S N -1.204 114.456 115.700 -0.066 0.000 2.751 54 S HA 0.189 4.659 4.470 0.001 0.000 0.310 54 S C 0.595 175.153 174.600 -0.070 0.000 1.128 54 S CA -0.481 57.687 58.200 -0.053 0.000 0.931 54 S CB 1.268 64.446 63.200 -0.037 0.000 1.177 54 S HN 0.407 nan 8.310 nan 0.000 0.530 55 E N -0.069 120.103 120.200 -0.047 0.000 2.274 55 E HA 0.023 4.374 4.350 0.001 0.000 0.194 55 E C 1.226 177.804 176.600 -0.037 0.000 0.996 55 E CA 0.619 56.995 56.400 -0.041 0.000 0.840 55 E CB -0.582 29.108 29.700 -0.016 0.000 0.772 55 E HN 0.610 nan 8.360 nan 0.000 0.491 56 L N 0.746 121.949 121.223 -0.034 0.000 2.592 56 L HA 0.288 4.628 4.340 0.001 0.000 0.227 56 L C 0.945 177.796 176.870 -0.032 0.000 1.127 56 L CA -0.241 54.585 54.840 -0.024 0.000 0.884 56 L CB 0.152 42.201 42.059 -0.016 0.000 1.065 56 L HN 0.131 nan 8.230 nan 0.000 0.457 57 A N 0.105 122.890 122.820 -0.058 0.000 2.294 57 A HA 0.783 5.104 4.320 0.001 0.000 0.330 57 A C 0.113 177.638 177.584 -0.098 0.000 1.133 57 A CA -0.281 51.717 52.037 -0.064 0.000 0.836 57 A CB 0.874 19.833 19.000 -0.069 0.000 1.190 57 A HN 0.126 nan 8.150 nan 0.000 0.492 58 A N 0.493 123.279 122.820 -0.057 0.000 2.272 58 A HA 0.557 4.878 4.320 0.001 0.000 0.275 58 A C 0.090 177.621 177.584 -0.088 0.000 1.096 58 A CA -0.435 51.587 52.037 -0.023 0.000 0.822 58 A CB -0.038 18.985 19.000 0.039 0.000 1.088 58 A HN 0.873 nan 8.150 nan 0.000 0.495 59 H N 1.012 120.089 119.070 0.011 0.000 2.582 59 H HA 0.126 4.683 4.556 0.001 0.000 0.345 59 H C -0.078 175.259 175.328 0.015 0.000 1.104 59 H CA -0.343 55.712 56.048 0.012 0.000 1.390 59 H CB 0.777 30.547 29.762 0.012 0.000 1.461 59 H HN 0.580 nan 8.280 nan 0.000 0.551 60 Q N 2.069 121.934 119.800 0.108 0.000 2.361 60 Q HA 0.027 4.367 4.340 0.001 0.000 0.276 60 Q C 0.091 176.139 176.000 0.079 0.000 1.022 60 Q CA 0.352 56.199 55.803 0.073 0.000 0.898 60 Q CB 0.752 29.521 28.738 0.051 0.000 1.246 60 Q HN 0.494 nan 8.270 nan 0.000 0.410 61 K N 2.118 122.556 120.400 0.063 0.000 2.355 61 K HA 0.039 4.360 4.320 0.001 0.000 0.270 61 K C 0.752 177.389 176.600 0.061 0.000 1.003 61 K CA 0.052 56.376 56.287 0.062 0.000 0.957 61 K CB 0.715 33.249 32.500 0.057 0.000 0.939 61 K HN 0.286 nan 8.250 nan 0.000 0.482 62 K N 1.336 121.774 120.400 0.063 0.000 2.567 62 K HA 0.266 4.587 4.320 0.001 0.000 0.218 62 K C 0.108 176.752 176.600 0.075 0.000 1.440 62 K CA 0.259 56.583 56.287 0.062 0.000 0.995 62 K CB 0.838 33.371 32.500 0.055 0.000 1.186 62 K HN 0.464 nan 8.250 nan 0.000 0.593 63 I N 2.392 123.017 120.570 0.091 0.000 2.465 63 I HA 0.379 4.550 4.170 0.001 0.000 0.291 63 I C -0.756 175.454 176.117 0.155 0.000 1.014 63 I CA -0.876 60.507 61.300 0.139 0.000 1.093 63 I CB 1.644 39.742 38.000 0.164 0.000 1.267 63 I HN -0.237 nan 8.210 nan 0.000 0.431 64 L N 4.697 126.010 121.223 0.150 0.000 2.388 64 L HA 0.478 4.819 4.340 0.001 0.000 0.264 64 L C -0.343 176.600 176.870 0.121 0.000 0.998 64 L CA -0.882 54.040 54.840 0.138 0.000 0.817 64 L CB 2.057 44.159 42.059 0.071 0.000 1.338 64 L HN 0.533 nan 8.230 nan 0.000 0.414 65 H N 1.677 120.799 119.070 0.087 0.000 2.620 65 H HA 0.259 4.816 4.556 0.001 0.000 0.313 65 H C -0.237 175.048 175.328 -0.072 0.000 1.075 65 H CA 0.046 56.119 56.048 0.042 0.000 1.397 65 H CB 1.863 31.725 29.762 0.167 0.000 1.446 65 H HN 0.408 nan 8.280 nan 0.000 0.493 66 V N 4.444 124.145 119.914 -0.355 0.000 2.490 66 V HA 0.042 4.163 4.120 0.001 0.000 0.238 66 V C 0.439 176.466 176.094 -0.112 0.000 1.056 66 V CA 1.168 63.349 62.300 -0.198 0.000 1.075 66 V CB 0.126 31.773 31.823 -0.294 0.000 0.746 66 V HN 0.726 nan 8.190 nan 0.000 0.479 67 D N -2.847 117.361 120.400 -0.320 0.000 2.639 67 D HA 0.231 4.872 4.640 0.001 0.000 0.271 67 D C 0.424 176.684 176.300 -0.067 0.000 1.254 67 D CA -0.534 53.461 54.000 -0.009 0.000 0.810 67 D CB 0.731 41.580 40.800 0.083 0.000 1.351 67 D HN -0.167 nan 8.370 nan 0.000 0.427 68 N N -0.091 118.763 118.700 0.256 0.000 2.184 68 N HA -0.222 4.518 4.740 0.001 0.000 0.190 68 N C 1.089 176.760 175.510 0.268 0.000 1.011 68 N CA 1.361 54.583 53.050 0.286 0.000 0.867 68 N CB -0.295 38.337 38.487 0.242 0.000 0.993 68 N HN 0.540 nan 8.380 nan 0.000 0.433 69 H N -1.324 117.768 119.070 0.037 0.000 2.594 69 H HA 0.448 5.005 4.556 0.001 0.000 0.279 69 H C 0.204 175.537 175.328 0.009 0.000 1.042 69 H CA -0.315 55.782 56.048 0.082 0.000 1.177 69 H CB 0.053 29.878 29.762 0.106 0.000 1.524 69 H HN 0.049 nan 8.280 nan 0.000 0.537 70 I N 0.305 120.629 120.570 -0.410 0.000 2.752 70 I HA 0.584 4.755 4.170 0.001 0.000 0.295 70 I C -0.266 175.260 176.117 -0.984 0.000 1.219 70 I CA -0.969 59.974 61.300 -0.594 0.000 1.030 70 I CB 2.723 40.342 38.000 -0.635 0.000 1.259 70 I HN 0.251 nan 8.210 nan 0.000 0.423 71 G N 4.904 112.924 108.800 -1.300 0.000 2.690 71 G HA2 0.878 4.839 3.960 0.001 0.000 0.291 71 G HA3 0.878 4.839 3.960 0.001 0.000 0.291 71 G C -1.492 172.955 174.900 -0.755 0.000 1.403 71 G CA -0.641 43.315 45.100 -1.906 0.000 0.864 71 G HN 0.766 nan 8.290 nan 0.000 0.480 72 I N -1.895 118.456 120.570 -0.365 0.000 3.095 72 I HA 0.875 5.046 4.170 0.001 0.000 0.310 72 I C -0.420 175.715 176.117 0.031 0.000 1.196 72 I CA -1.103 60.136 61.300 -0.101 0.000 0.985 72 I CB 2.515 40.464 38.000 -0.085 0.000 1.250 72 I HN 0.618 nan 8.210 nan 0.000 0.446 73 S N 3.863 119.595 115.700 0.054 0.000 2.513 73 S HA 0.850 5.320 4.470 0.001 0.000 0.299 73 S C -0.479 174.154 174.600 0.056 0.000 1.087 73 S CA -0.690 57.552 58.200 0.070 0.000 1.012 73 S CB 1.758 65.004 63.200 0.076 0.000 1.044 73 S HN 0.903 nan 8.310 nan 0.000 0.485 74 I N -1.056 119.547 120.570 0.055 0.000 2.846 74 I HA 0.985 5.155 4.170 0.001 0.000 0.307 74 I C -0.774 175.373 176.117 0.051 0.000 1.053 74 I CA -1.525 59.806 61.300 0.053 0.000 1.050 74 I CB 1.945 39.977 38.000 0.052 0.000 1.239 74 I HN 0.898 nan 8.210 nan 0.000 0.439 75 A N 3.317 126.168 122.820 0.052 0.000 2.456 75 A HA 0.882 5.202 4.320 0.001 0.000 0.288 75 A C -0.188 177.426 177.584 0.050 0.000 1.042 75 A CA 0.192 52.257 52.037 0.048 0.000 0.738 75 A CB 0.749 19.776 19.000 0.046 0.000 1.266 75 A HN 1.982 nan 8.150 nan 0.000 0.407 76 G N 0.385 109.211 108.800 0.044 0.000 2.280 76 G HA2 0.225 4.186 3.960 0.001 0.000 0.277 76 G HA3 0.225 4.186 3.960 0.001 0.000 0.277 76 G C -0.743 174.180 174.900 0.038 0.000 1.288 76 G CA -0.603 44.523 45.100 0.043 0.000 1.075 76 G HN 1.248 nan 8.290 nan 0.000 0.480 77 L N 1.958 123.203 121.223 0.037 0.000 2.584 77 L HA 0.147 4.487 4.340 0.001 0.000 0.272 77 L C 2.507 179.397 176.870 0.033 0.000 1.195 77 L CA 0.646 55.501 54.840 0.026 0.000 0.920 77 L CB 0.522 42.590 42.059 0.015 0.000 1.173 77 L HN 1.042 nan 8.230 nan 0.000 0.489 78 T N -0.172 114.398 114.554 0.026 0.000 2.746 78 T HA -0.199 4.152 4.350 0.001 0.000 0.267 78 T C 1.808 176.527 174.700 0.031 0.000 1.039 78 T CA 0.933 63.051 62.100 0.031 0.000 1.142 78 T CB -0.066 68.818 68.868 0.025 0.000 0.866 78 T HN 0.685 nan 8.240 nan 0.000 0.444 79 A N 2.115 124.947 122.820 0.020 0.000 1.940 79 A HA -0.127 4.194 4.320 0.001 0.000 0.219 79 A C 2.118 179.717 177.584 0.025 0.000 1.176 79 A CA 1.933 53.979 52.037 0.015 0.000 0.631 79 A CB -0.866 18.132 19.000 -0.004 0.000 0.814 79 A HN 0.518 nan 8.150 nan 0.000 0.446 80 D N -0.376 120.042 120.400 0.031 0.000 2.224 80 D HA 0.109 4.750 4.640 0.001 0.000 0.205 80 D C 2.170 178.542 176.300 0.121 0.000 0.965 80 D CA 1.167 55.209 54.000 0.070 0.000 0.852 80 D CB -0.272 40.570 40.800 0.070 0.000 0.947 80 D HN 0.420 nan 8.370 nan 0.000 0.494 81 A N 0.836 123.707 122.820 0.085 0.000 1.873 81 A HA -0.156 4.165 4.320 0.001 0.000 0.215 81 A C 2.142 179.772 177.584 0.077 0.000 1.186 81 A CA 1.067 53.152 52.037 0.079 0.000 0.616 81 A CB -0.351 18.686 19.000 0.061 0.000 0.823 81 A HN 0.080 nan 8.150 nan 0.000 0.442 82 R N -0.703 119.837 120.500 0.066 0.000 2.096 82 R HA -0.042 4.298 4.340 0.001 0.000 0.235 82 R C 2.102 178.450 176.300 0.081 0.000 1.127 82 R CA 1.256 57.394 56.100 0.062 0.000 0.968 82 R CB -0.498 29.831 30.300 0.047 0.000 0.861 82 R HN 0.505 nan 8.270 nan 0.000 0.440 83 L N 0.585 121.866 121.223 0.098 0.000 1.994 83 L HA -0.214 4.127 4.340 0.001 0.000 0.208 83 L C 2.464 179.436 176.870 0.170 0.000 1.071 83 L CA 1.353 56.272 54.840 0.131 0.000 0.745 83 L CB -0.333 41.819 42.059 0.154 0.000 0.892 83 L HN 0.272 nan 8.230 nan 0.000 0.431 84 L N -1.038 120.286 121.223 0.168 0.000 2.083 84 L HA -0.328 4.012 4.340 0.001 0.000 0.209 84 L C 2.865 179.817 176.870 0.137 0.000 1.083 84 L CA 1.334 56.246 54.840 0.119 0.000 0.752 84 L CB -0.359 41.729 42.059 0.047 0.000 0.899 84 L HN 0.536 nan 8.230 nan 0.000 0.433 85 C N 0.605 119.961 119.300 0.093 0.000 2.432 85 C HA -0.159 4.302 4.460 0.001 0.000 0.277 85 C C 2.634 177.663 174.990 0.065 0.000 1.249 85 C CA 1.154 60.207 59.018 0.058 0.000 1.725 85 C CB -0.999 26.768 27.740 0.045 0.000 2.028 85 C HN 0.582 nan 8.230 nan 0.000 0.477 86 N N 0.105 118.858 118.700 0.088 0.000 2.223 86 N HA -0.112 4.628 4.740 0.001 0.000 0.185 86 N C 1.492 177.059 175.510 0.094 0.000 1.016 86 N CA 1.524 54.620 53.050 0.076 0.000 0.863 86 N CB -0.773 37.760 38.487 0.078 0.000 0.983 86 N HN 0.713 nan 8.380 nan 0.000 0.429 87 F N 1.661 121.605 119.950 -0.010 0.000 2.113 87 F HA 0.000 4.528 4.527 0.001 0.000 0.297 87 F C 2.288 178.060 175.800 -0.046 0.000 1.103 87 F CA 1.111 59.096 58.000 -0.025 0.000 1.248 87 F CB -0.265 38.715 39.000 -0.034 0.000 0.999 87 F HN -0.125 nan 8.300 nan 0.000 0.475 88 M N 0.044 119.641 119.600 -0.005 0.000 2.149 88 M HA -0.212 4.269 4.480 0.001 0.000 0.261 88 M C 2.292 178.481 176.300 -0.184 0.000 1.064 88 M CA 1.782 56.992 55.300 -0.150 0.000 1.102 88 M CB -0.485 32.084 32.600 -0.051 0.000 1.369 88 M HN 0.106 nan 8.290 nan 0.000 0.408 89 R N -0.356 120.083 120.500 -0.103 0.000 2.075 89 R HA -0.165 4.176 4.340 0.001 0.000 0.232 89 R C 2.283 178.525 176.300 -0.096 0.000 1.126 89 R CA 1.357 57.415 56.100 -0.069 0.000 0.963 89 R CB -0.377 29.914 30.300 -0.014 0.000 0.858 89 R HN 0.264 nan 8.270 nan 0.000 0.435 90 Q N 1.096 120.816 119.800 -0.134 0.000 2.020 90 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 90 Q C 1.831 177.709 176.000 -0.203 0.000 0.982 90 Q CA 1.646 57.361 55.803 -0.148 0.000 0.838 90 Q CB -0.069 28.584 28.738 -0.142 0.000 0.899 90 Q HN 0.158 nan 8.270 nan 0.000 0.423 91 E N -0.510 119.473 120.200 -0.363 0.000 2.130 91 E HA -0.195 4.155 4.350 0.001 0.000 0.196 91 E C 2.165 178.665 176.600 -0.166 0.000 0.998 91 E CA 1.349 57.541 56.400 -0.347 0.000 0.806 91 E CB -0.531 28.829 29.700 -0.567 0.000 0.738 91 E HN 0.445 nan 8.360 nan 0.000 0.459 92 C N 0.509 119.731 119.300 -0.129 0.000 2.453 92 C HA -0.042 4.419 4.460 0.001 0.000 0.277 92 C C 2.876 177.877 174.990 0.018 0.000 1.262 92 C CA 0.162 59.165 59.018 -0.024 0.000 1.718 92 C CB -1.143 26.598 27.740 0.002 0.000 2.031 92 C HN 0.375 nan 8.230 nan 0.000 0.480 93 L N 1.012 122.234 121.223 -0.001 0.000 2.079 93 L HA -0.199 4.142 4.340 0.001 0.000 0.210 93 L C 2.221 179.123 176.870 0.054 0.000 1.081 93 L CA 1.505 56.363 54.840 0.030 0.000 0.752 93 L CB -0.780 41.277 42.059 -0.003 0.000 0.896 93 L HN 0.373 nan 8.230 nan 0.000 0.433 94 D N -0.906 119.498 120.400 0.008 0.000 2.117 94 D HA -0.172 4.469 4.640 0.001 0.000 0.197 94 D C 2.353 178.724 176.300 0.119 0.000 0.987 94 D CA 1.387 55.407 54.000 0.032 0.000 0.829 94 D CB -0.148 40.635 40.800 -0.028 0.000 0.961 94 D HN 0.104 nan 8.370 nan 0.000 0.460 95 S N 0.018 115.789 115.700 0.119 0.000 2.359 95 S HA -0.159 4.311 4.470 0.001 0.000 0.224 95 S C 1.926 176.647 174.600 0.202 0.000 1.035 95 S CA 1.072 59.400 58.200 0.214 0.000 1.018 95 S CB 0.043 63.330 63.200 0.144 0.000 0.876 95 S HN 0.151 nan 8.310 nan 0.000 0.448 96 R N -0.835 119.748 120.500 0.138 0.000 2.096 96 R HA -0.065 4.276 4.340 0.001 0.000 0.235 96 R C 2.106 178.464 176.300 0.097 0.000 1.127 96 R CA 1.661 57.825 56.100 0.106 0.000 0.968 96 R CB -0.543 29.809 30.300 0.087 0.000 0.861 96 R HN 0.489 nan 8.270 nan 0.000 0.440 97 F N 0.876 120.814 119.950 -0.020 0.000 2.075 97 F HA -0.230 4.297 4.527 0.001 0.000 0.297 97 F C 2.104 177.838 175.800 -0.111 0.000 1.113 97 F CA 1.490 59.457 58.000 -0.055 0.000 1.218 97 F CB -0.216 38.749 39.000 -0.058 0.000 0.984 97 F HN -0.277 nan 8.300 nan 0.000 0.472 98 V N -0.739 119.180 119.914 0.007 0.000 2.283 98 V HA -0.246 3.875 4.120 0.001 0.000 0.243 98 V C 1.860 177.644 176.094 -0.517 0.000 1.039 98 V CA 1.982 64.080 62.300 -0.337 0.000 1.016 98 V CB -0.749 30.750 31.823 -0.540 0.000 0.650 98 V HN 0.285 nan 8.190 nan 0.000 0.449 99 F N -0.657 119.286 119.950 -0.012 0.000 2.749 99 F HA 0.270 4.797 4.527 0.001 0.000 0.300 99 F C 1.157 176.930 175.800 -0.045 0.000 1.103 99 F CA 0.453 58.435 58.000 -0.031 0.000 1.342 99 F CB -0.033 38.954 39.000 -0.022 0.000 1.098 99 F HN 0.202 nan 8.300 nan 0.000 0.586 100 D N 1.643 122.089 120.400 0.077 0.000 2.772 100 D HA -0.240 4.401 4.640 0.001 0.000 0.233 100 D C 0.103 176.428 176.300 0.042 0.000 1.143 100 D CA 0.777 54.793 54.000 0.027 0.000 0.700 100 D CB -0.491 40.300 40.800 -0.015 0.000 1.076 100 D HN 0.599 nan 8.370 nan 0.000 0.430 101 R N -1.697 118.843 120.500 0.066 0.000 2.707 101 R HA 0.730 5.071 4.340 0.001 0.000 0.272 101 R C -3.092 173.190 176.300 -0.030 0.000 1.011 101 R CA -1.702 54.402 56.100 0.006 0.000 0.893 101 R CB 1.544 31.847 30.300 0.005 0.000 1.233 101 R HN -0.134 nan 8.270 nan 0.000 0.464 102 P HA 0.030 nan 4.420 nan 0.000 0.275 102 P C -0.527 176.704 177.300 -0.115 0.000 1.227 102 P CA -0.558 62.372 63.100 -0.283 0.000 0.781 102 P CB 0.832 32.029 31.700 -0.838 0.000 0.906 103 L N 6.332 127.594 121.223 0.066 0.000 2.562 103 L HA 0.187 4.528 4.340 0.001 0.000 0.271 103 L C -2.237 174.707 176.870 0.124 0.000 1.167 103 L CA -1.608 53.280 54.840 0.079 0.000 0.917 103 L CB -0.899 41.191 42.059 0.051 0.000 1.187 103 L HN 0.247 nan 8.230 nan 0.000 0.482 104 P HA -0.062 nan 4.420 nan 0.000 0.260 104 P C 1.043 178.273 177.300 -0.116 0.000 1.185 104 P CA 0.030 63.103 63.100 -0.044 0.000 0.763 104 P CB 0.537 32.177 31.700 -0.100 0.000 0.776 105 V N 3.379 123.217 119.914 -0.126 0.000 2.317 105 V HA -0.326 3.794 4.120 0.001 0.000 0.251 105 V C 2.335 178.105 176.094 -0.539 0.000 1.065 105 V CA 2.786 64.910 62.300 -0.294 0.000 1.049 105 V CB -1.313 30.391 31.823 -0.199 0.000 0.651 105 V HN 0.702 nan 8.190 nan 0.000 0.450 106 S N 0.300 115.695 115.700 -0.508 0.000 2.402 106 S HA -0.209 4.262 4.470 0.001 0.000 0.229 106 S C 2.034 176.372 174.600 -0.436 0.000 1.021 106 S CA 1.323 59.184 58.200 -0.565 0.000 0.974 106 S CB -0.470 62.590 63.200 -0.233 0.000 0.800 106 S HN 0.621 nan 8.310 nan 0.000 0.484 107 R N 0.221 120.543 120.500 -0.296 0.000 2.115 107 R HA 0.113 4.454 4.340 0.001 0.000 0.230 107 R C 2.338 178.487 176.300 -0.252 0.000 1.111 107 R CA 1.138 57.102 56.100 -0.227 0.000 0.976 107 R CB -0.633 29.571 30.300 -0.160 0.000 0.870 107 R HN 0.420 nan 8.270 nan 0.000 0.445 108 L N 0.861 121.913 121.223 -0.286 0.000 2.056 108 L HA -0.108 4.232 4.340 0.001 0.000 0.207 108 L C 1.972 178.645 176.870 -0.330 0.000 1.078 108 L CA 1.563 56.242 54.840 -0.268 0.000 0.749 108 L CB -0.326 41.571 42.059 -0.271 0.000 0.901 108 L HN -0.126 nan 8.230 nan 0.000 0.433 109 V N -0.902 118.693 119.914 -0.532 0.000 2.407 109 V HA -0.239 3.882 4.120 0.001 0.000 0.248 109 V C 2.615 178.249 176.094 -0.767 0.000 1.055 109 V CA 1.787 63.667 62.300 -0.700 0.000 1.049 109 V CB -0.731 30.445 31.823 -1.079 0.000 0.662 109 V HN 0.499 nan 8.190 nan 0.000 0.455 110 S N -0.245 115.089 115.700 -0.611 0.000 2.402 110 S HA -0.049 4.422 4.470 0.001 0.000 0.229 110 S C 1.848 176.329 174.600 -0.198 0.000 1.021 110 S CA 1.245 59.201 58.200 -0.407 0.000 0.974 110 S CB -0.252 62.834 63.200 -0.190 0.000 0.800 110 S HN 0.476 nan 8.310 nan 0.000 0.484 111 L N 0.656 121.795 121.223 -0.141 0.000 2.109 111 L HA -0.006 4.335 4.340 0.001 0.000 0.207 111 L C 2.068 178.962 176.870 0.039 0.000 1.086 111 L CA 0.941 55.800 54.840 0.031 0.000 0.760 111 L CB -0.451 41.676 42.059 0.113 0.000 0.910 111 L HN 0.300 nan 8.230 nan 0.000 0.437 112 I N -0.217 120.332 120.570 -0.036 0.000 2.226 112 I HA -0.210 3.961 4.170 0.001 0.000 0.245 112 I C 2.632 178.634 176.117 -0.192 0.000 1.100 112 I CA 1.408 62.623 61.300 -0.141 0.000 1.374 112 I CB -0.879 37.031 38.000 -0.150 0.000 1.057 112 I HN 0.276 nan 8.210 nan 0.000 0.413 113 G N 0.081 108.794 108.800 -0.144 0.000 2.446 113 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 113 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 113 G C 1.774 176.668 174.900 -0.009 0.000 1.168 113 G CA 1.098 46.217 45.100 0.032 0.000 0.771 113 G HN 0.357 nan 8.290 nan 0.000 0.551 114 S N -0.036 115.647 115.700 -0.029 0.000 2.368 114 S HA -0.040 4.430 4.470 0.001 0.000 0.224 114 S C 2.135 176.679 174.600 -0.093 0.000 1.029 114 S CA 1.424 59.605 58.200 -0.031 0.000 0.988 114 S CB -0.161 63.035 63.200 -0.006 0.000 0.838 114 S HN 0.525 nan 8.310 nan 0.000 0.462 115 K N 1.055 121.338 120.400 -0.194 0.000 2.057 115 K HA -0.115 4.206 4.320 0.001 0.000 0.207 115 K C 1.972 178.384 176.600 -0.314 0.000 1.049 115 K CA 1.748 57.837 56.287 -0.331 0.000 0.931 115 K CB -0.337 31.706 32.500 -0.762 0.000 0.714 115 K HN 0.513 nan 8.250 nan 0.000 0.440 116 T N -0.982 113.343 114.554 -0.382 0.000 3.118 116 T HA -0.043 4.307 4.350 0.001 0.000 0.260 116 T C 1.713 176.368 174.700 -0.075 0.000 1.139 116 T CA 0.273 62.166 62.100 -0.344 0.000 1.085 116 T CB 0.368 68.963 68.868 -0.454 0.000 0.934 116 T HN 0.170 nan 8.240 nan 0.000 0.518 117 Q N 1.232 120.995 119.800 -0.062 0.000 2.123 117 Q HA 0.048 4.389 4.340 0.001 0.000 0.196 117 Q C 2.216 178.213 176.000 -0.005 0.000 0.958 117 Q CA 0.805 56.596 55.803 -0.019 0.000 0.841 117 Q CB -0.340 28.390 28.738 -0.013 0.000 0.915 117 Q HN 0.623 nan 8.270 nan 0.000 0.455 118 I N 2.689 123.255 120.570 -0.007 0.000 2.074 118 I HA -0.311 3.859 4.170 0.001 0.000 0.238 118 I C -0.489 175.635 176.117 0.012 0.000 1.037 118 I CA 2.118 63.421 61.300 0.005 0.000 1.301 118 I CB -1.747 36.255 38.000 0.003 0.000 1.016 118 I HN 0.245 nan 8.210 nan 0.000 0.400 119 P HA -0.168 nan 4.420 nan 0.000 0.221 119 P C 1.416 178.707 177.300 -0.015 0.000 1.145 119 P CA 2.010 65.119 63.100 0.016 0.000 0.795 119 P CB -0.472 31.253 31.700 0.041 0.000 0.775 120 T N -4.014 110.531 114.554 -0.014 0.000 3.085 120 T HA -0.057 4.294 4.350 0.001 0.000 0.263 120 T C 1.812 176.453 174.700 -0.098 0.000 1.127 120 T CA 0.600 62.663 62.100 -0.061 0.000 1.103 120 T CB -0.476 68.356 68.868 -0.060 0.000 0.921 120 T HN 0.162 nan 8.240 nan 0.000 0.510 121 Q N -0.205 119.560 119.800 -0.059 0.000 2.246 121 Q HA 0.279 4.620 4.340 0.001 0.000 0.222 121 Q C 0.192 176.181 176.000 -0.018 0.000 0.851 121 Q CA -0.350 55.420 55.803 -0.055 0.000 0.945 121 Q CB 0.529 29.255 28.738 -0.020 0.000 1.122 121 Q HN 0.403 nan 8.270 nan 0.000 0.508 122 R N 0.174 120.670 120.500 -0.008 0.000 2.460 122 R HA 0.191 4.531 4.340 0.001 0.000 0.303 122 R C -1.262 175.066 176.300 0.047 0.000 0.968 122 R CA -0.779 55.340 56.100 0.031 0.000 0.889 122 R CB 1.154 31.470 30.300 0.027 0.000 1.123 122 R HN 0.080 nan 8.270 nan 0.000 0.455 123 Y N 1.271 121.552 120.300 -0.032 0.000 2.717 123 Y HA 0.026 4.577 4.550 0.001 0.000 0.330 123 Y C 1.373 177.256 175.900 -0.029 0.000 1.217 123 Y CA 2.227 60.308 58.100 -0.031 0.000 1.506 123 Y CB 0.548 38.995 38.460 -0.021 0.000 1.268 123 Y HN 0.968 nan 8.280 nan 0.000 0.561 124 G N 4.261 112.730 108.800 -0.552 0.000 2.225 124 G HA2 -0.238 3.723 3.960 0.001 0.000 0.254 124 G HA3 -0.238 3.723 3.960 0.001 0.000 0.254 124 G C 0.459 175.239 174.900 -0.200 0.000 0.988 124 G CA 0.020 44.893 45.100 -0.380 0.000 0.625 124 G HN 0.592 nan 8.290 nan 0.000 0.527 125 R N 0.484 120.894 120.500 -0.149 0.000 2.549 125 R HA 0.687 5.028 4.340 0.001 0.000 0.267 125 R C 0.737 176.965 176.300 -0.120 0.000 1.045 125 R CA -0.214 55.819 56.100 -0.111 0.000 1.115 125 R CB 0.964 31.223 30.300 -0.069 0.000 1.121 125 R HN 0.708 nan 8.270 nan 0.000 0.543 126 R N -0.064 120.366 120.500 -0.116 0.000 2.807 126 R HA 0.605 4.946 4.340 0.001 0.000 0.276 126 R C -2.712 173.535 176.300 -0.087 0.000 0.979 126 R CA -1.955 54.083 56.100 -0.102 0.000 0.928 126 R CB 0.874 31.112 30.300 -0.102 0.000 1.191 126 R HN 0.220 nan 8.270 nan 0.000 0.471 127 P HA 0.032 nan 4.420 nan 0.000 0.272 127 P C -1.132 176.185 177.300 0.029 0.000 1.230 127 P CA -0.198 62.921 63.100 0.032 0.000 0.788 127 P CB 0.217 31.937 31.700 0.033 0.000 0.949 128 Y N 0.167 120.449 120.300 -0.030 0.000 2.511 128 Y HA 0.309 4.859 4.550 0.001 0.000 0.332 128 Y C 1.823 177.722 175.900 -0.003 0.000 1.177 128 Y CA 0.737 58.823 58.100 -0.024 0.000 1.422 128 Y CB -0.014 38.426 38.460 -0.033 0.000 1.271 128 Y HN 0.408 nan 8.280 nan 0.000 0.550 129 G N 2.592 111.447 108.800 0.092 0.000 4.178 129 G HA2 0.429 4.389 3.960 0.001 0.000 0.287 129 G HA3 0.429 4.389 3.960 0.001 0.000 0.287 129 G C -1.259 173.693 174.900 0.086 0.000 1.293 129 G CA -0.122 45.022 45.100 0.075 0.000 1.393 129 G HN 0.509 nan 8.290 nan 0.000 0.623 130 V N -0.170 119.812 119.914 0.114 0.000 2.969 130 V HA 0.863 4.984 4.120 0.001 0.000 0.304 130 V C 0.044 176.194 176.094 0.093 0.000 1.192 130 V CA -0.144 62.213 62.300 0.096 0.000 0.962 130 V CB 2.066 33.949 31.823 0.101 0.000 1.045 130 V HN 0.480 nan 8.190 nan 0.000 0.428 131 G N 4.377 113.226 108.800 0.081 0.000 2.461 131 G HA2 0.795 4.756 3.960 0.001 0.000 0.329 131 G HA3 0.795 4.756 3.960 0.001 0.000 0.329 131 G C -1.495 173.452 174.900 0.078 0.000 1.170 131 G CA -0.754 44.398 45.100 0.087 0.000 0.935 131 G HN 0.859 nan 8.290 nan 0.000 0.492 132 L N -0.029 121.247 121.223 0.088 0.000 2.472 132 L HA 0.435 4.776 4.340 0.001 0.000 0.260 132 L C -0.943 175.985 176.870 0.097 0.000 0.963 132 L CA -0.669 54.217 54.840 0.076 0.000 0.829 132 L CB 2.500 44.591 42.059 0.054 0.000 1.348 132 L HN 0.248 nan 8.230 nan 0.000 0.408 133 L N 3.959 125.233 121.223 0.083 0.000 2.313 133 L HA 0.589 4.930 4.340 0.001 0.000 0.283 133 L C -0.785 176.137 176.870 0.088 0.000 1.013 133 L CA -0.475 54.425 54.840 0.100 0.000 0.816 133 L CB 2.093 44.201 42.059 0.082 0.000 1.236 133 L HN 0.458 nan 8.230 nan 0.000 0.419 134 I N 3.152 123.798 120.570 0.128 0.000 2.362 134 I HA 0.526 4.697 4.170 0.001 0.000 0.289 134 I C 0.023 176.226 176.117 0.143 0.000 0.994 134 I CA -0.337 61.017 61.300 0.090 0.000 1.158 134 I CB 1.942 39.988 38.000 0.076 0.000 1.315 134 I HN 0.585 nan 8.210 nan 0.000 0.451 135 A N 4.893 127.755 122.820 0.070 0.000 2.287 135 A HA 0.913 5.234 4.320 0.001 0.000 0.317 135 A C -0.078 177.564 177.584 0.096 0.000 1.220 135 A CA -0.373 51.750 52.037 0.143 0.000 0.835 135 A CB 1.015 20.148 19.000 0.221 0.000 1.180 135 A HN 0.851 nan 8.150 nan 0.000 0.500 136 G N -0.203 108.713 108.800 0.193 0.000 2.708 136 G HA2 0.557 4.517 3.960 0.001 0.000 0.289 136 G HA3 0.557 4.517 3.960 0.001 0.000 0.289 136 G C -2.084 173.021 174.900 0.343 0.000 1.416 136 G CA -0.454 44.751 45.100 0.175 0.000 0.829 136 G HN 0.892 nan 8.290 nan 0.000 0.480 137 Y N 1.484 121.902 120.300 0.196 0.000 2.315 137 Y HA 0.471 5.022 4.550 0.001 0.000 0.324 137 Y C -1.054 174.994 175.900 0.246 0.000 1.062 137 Y CA -0.995 57.211 58.100 0.177 0.000 1.159 137 Y CB 1.379 39.892 38.460 0.088 0.000 1.145 137 Y HN 0.852 nan 8.280 nan 0.000 0.442 138 D N 1.228 121.538 120.400 -0.150 0.000 2.689 138 D HA 0.202 4.843 4.640 0.001 0.000 0.255 138 D C 0.171 176.277 176.300 -0.322 0.000 1.113 138 D CA -0.544 53.398 54.000 -0.095 0.000 1.115 138 D CB 0.405 41.256 40.800 0.086 0.000 1.334 138 D HN 0.364 nan 8.370 nan 0.000 0.621 139 D N -0.977 119.331 120.400 -0.154 0.000 2.368 139 D HA -0.084 4.556 4.640 0.001 0.000 0.250 139 D C 0.588 176.826 176.300 -0.103 0.000 1.142 139 D CA 0.388 54.306 54.000 -0.137 0.000 0.925 139 D CB -0.213 40.546 40.800 -0.069 0.000 0.896 139 D HN 0.190 nan 8.370 nan 0.000 0.525 140 M N -0.261 119.291 119.600 -0.081 0.000 2.416 140 M HA 0.356 4.836 4.480 0.001 0.000 0.337 140 M C 0.861 177.087 176.300 -0.124 0.000 1.074 140 M CA 0.161 55.466 55.300 0.009 0.000 0.968 140 M CB 0.466 33.173 32.600 0.178 0.000 1.472 140 M HN 0.230 nan 8.290 nan 0.000 0.539 141 G N 1.791 110.351 108.800 -0.399 0.000 2.615 141 G HA2 -0.147 3.813 3.960 0.001 0.000 0.218 141 G HA3 -0.147 3.813 3.960 0.001 0.000 0.218 141 G C -3.179 171.334 174.900 -0.645 0.000 1.339 141 G CA -1.159 43.640 45.100 -0.502 0.000 0.884 141 G HN 0.157 nan 8.290 nan 0.000 0.559 142 P HA 0.414 nan 4.420 nan 0.000 0.272 142 P C -0.440 176.562 177.300 -0.496 0.000 1.230 142 P CA 0.106 63.171 63.100 -0.058 0.000 0.788 142 P CB 0.539 32.300 31.700 0.102 0.000 0.949 143 H N 1.062 120.225 119.070 0.156 0.000 3.046 143 H HA 0.415 4.971 4.556 0.001 0.000 0.363 143 H C -0.928 174.450 175.328 0.083 0.000 1.203 143 H CA -0.325 55.780 56.048 0.095 0.000 1.169 143 H CB 1.554 31.513 29.762 0.328 0.000 1.851 143 H HN 0.219 nan 8.280 nan 0.000 0.546 144 I N 3.433 124.018 120.570 0.026 0.000 2.497 144 I HA 0.230 4.400 4.170 0.001 0.000 0.284 144 I C -0.769 175.283 176.117 -0.109 0.000 1.060 144 I CA -0.304 61.022 61.300 0.043 0.000 1.071 144 I CB 0.579 38.587 38.000 0.014 0.000 1.216 144 I HN 0.336 nan 8.210 nan 0.000 0.442 145 F N 3.909 123.920 119.950 0.101 0.000 2.541 145 F HA 0.582 5.110 4.527 0.001 0.000 0.331 145 F C 0.486 176.365 175.800 0.133 0.000 1.057 145 F CA -0.554 57.517 58.000 0.119 0.000 0.975 145 F CB 1.464 40.498 39.000 0.058 0.000 1.246 145 F HN 0.344 nan 8.300 nan 0.000 0.484 146 Q N 0.918 120.970 119.800 0.420 0.000 2.372 146 Q HA 0.578 4.919 4.340 0.001 0.000 0.273 146 Q C -1.565 174.689 176.000 0.423 0.000 1.078 146 Q CA -0.725 55.286 55.803 0.347 0.000 0.806 146 Q CB 2.402 31.320 28.738 0.300 0.000 1.332 146 Q HN 0.832 nan 8.270 nan 0.000 0.435 147 T N -0.469 114.260 114.554 0.290 0.000 2.886 147 T HA 0.718 5.069 4.350 0.001 0.000 0.292 147 T C -0.485 174.340 174.700 0.209 0.000 1.012 147 T CA -0.501 61.749 62.100 0.249 0.000 0.982 147 T CB 0.899 69.839 68.868 0.120 0.000 1.018 147 T HN 0.622 nan 8.240 nan 0.000 0.451 148 C N 3.563 122.993 119.300 0.216 0.000 2.719 148 C HA 0.594 5.055 4.460 0.001 0.000 0.327 148 C C -1.234 173.828 174.990 0.120 0.000 1.238 148 C CA -1.462 57.659 59.018 0.173 0.000 1.727 148 C CB 1.848 29.721 27.740 0.221 0.000 2.256 148 C HN 0.663 nan 8.230 nan 0.000 0.489 149 P HA -0.105 nan 4.420 nan 0.000 0.218 149 P C 0.351 177.701 177.300 0.084 0.000 1.146 149 P CA 1.323 64.486 63.100 0.106 0.000 0.820 149 P CB -0.012 31.748 31.700 0.100 0.000 0.778 150 S N -1.056 114.691 115.700 0.078 0.000 2.523 150 S HA 0.455 4.926 4.470 0.001 0.000 0.275 150 S C 1.232 175.860 174.600 0.046 0.000 1.281 150 S CA -0.219 58.011 58.200 0.050 0.000 1.050 150 S CB 1.181 64.417 63.200 0.059 0.000 0.937 150 S HN 0.147 nan 8.310 nan 0.000 0.492 151 A N 2.602 125.433 122.820 0.019 0.000 2.325 151 A HA -0.098 4.222 4.320 0.001 0.000 0.212 151 A C 1.046 178.647 177.584 0.027 0.000 1.222 151 A CA 0.508 52.553 52.037 0.014 0.000 0.718 151 A CB -0.962 18.037 19.000 -0.002 0.000 0.764 151 A HN 0.829 nan 8.150 nan 0.000 0.503 152 N N -0.050 118.640 118.700 -0.017 0.000 2.508 152 N HA 0.382 5.122 4.740 0.001 0.000 0.264 152 N C -0.770 174.647 175.510 -0.156 0.000 1.216 152 N CA 0.346 53.280 53.050 -0.192 0.000 0.943 152 N CB 0.448 38.841 38.487 -0.157 0.000 1.113 152 N HN 0.428 nan 8.380 nan 0.000 0.447 153 Y N -0.173 119.831 120.300 -0.493 0.000 2.588 153 Y HA 0.713 5.264 4.550 0.001 0.000 0.343 153 Y C -1.578 173.891 175.900 -0.718 0.000 1.065 153 Y CA -1.326 56.570 58.100 -0.340 0.000 1.038 153 Y CB 0.809 39.214 38.460 -0.091 0.000 1.297 153 Y HN 0.175 nan 8.280 nan 0.000 0.467 154 F N 0.422 120.587 119.950 0.359 0.000 2.578 154 F HA 0.398 4.926 4.527 0.001 0.000 0.311 154 F C -0.817 175.100 175.800 0.196 0.000 1.094 154 F CA -1.102 57.032 58.000 0.222 0.000 0.923 154 F CB 1.839 40.898 39.000 0.097 0.000 1.230 154 F HN 0.509 nan 8.300 nan 0.000 0.450 155 D N 1.898 122.420 120.400 0.203 0.000 2.317 155 D HA 0.473 5.113 4.640 0.001 0.000 0.234 155 D C -1.050 175.183 176.300 -0.111 0.000 1.112 155 D CA 0.068 53.929 54.000 -0.231 0.000 0.840 155 D CB 0.879 41.584 40.800 -0.159 0.000 1.078 155 D HN 0.522 nan 8.370 nan 0.000 0.486 156 C N 3.506 122.695 119.300 -0.185 0.000 2.562 156 C HA 0.497 4.957 4.460 0.001 0.000 0.332 156 C C 1.756 176.718 174.990 -0.047 0.000 1.201 156 C CA -0.813 58.172 59.018 -0.056 0.000 1.803 156 C CB 1.744 29.479 27.740 -0.008 0.000 2.328 156 C HN 0.739 nan 8.230 nan 0.000 0.500 157 R N 0.437 120.945 120.500 0.013 0.000 2.140 157 R HA 0.429 4.769 4.340 0.001 0.000 0.213 157 R C 0.352 176.697 176.300 0.075 0.000 1.059 157 R CA 1.145 57.279 56.100 0.057 0.000 1.000 157 R CB 0.216 30.570 30.300 0.090 0.000 0.910 157 R HN 0.915 nan 8.270 nan 0.000 0.455 158 A N -0.040 122.818 122.820 0.063 0.000 2.586 158 A HA 0.610 4.930 4.320 0.001 0.000 0.291 158 A C -1.555 176.052 177.584 0.038 0.000 1.062 158 A CA -0.657 51.400 52.037 0.033 0.000 0.666 158 A CB 1.479 20.547 19.000 0.113 0.000 1.281 158 A HN 0.158 nan 8.150 nan 0.000 0.421 159 M N 0.160 119.774 119.600 0.024 0.000 2.956 159 M HA 0.720 5.200 4.480 0.001 0.000 0.272 159 M C -1.427 174.888 176.300 0.025 0.000 1.132 159 M CA 0.397 55.711 55.300 0.023 0.000 0.805 159 M CB 1.621 34.231 32.600 0.015 0.000 1.639 159 M HN 1.929 nan 8.290 nan 0.000 0.520 160 S N 1.671 117.382 115.700 0.019 0.000 2.563 160 S HA 0.837 5.308 4.470 0.001 0.000 0.279 160 S C -1.630 172.978 174.600 0.014 0.000 1.155 160 S CA -0.661 57.552 58.200 0.022 0.000 0.928 160 S CB 0.683 63.900 63.200 0.029 0.000 1.107 160 S HN 1.090 nan 8.310 nan 0.000 0.462 161 I N 1.352 121.934 120.570 0.020 0.000 3.067 161 I HA 1.041 5.212 4.170 0.001 0.000 0.312 161 I C 0.508 176.639 176.117 0.023 0.000 1.073 161 I CA -0.522 60.789 61.300 0.019 0.000 1.016 161 I CB 1.547 39.565 38.000 0.030 0.000 1.227 161 I HN 1.141 nan 8.210 nan 0.000 0.456 162 G N 1.454 110.268 108.800 0.023 0.000 2.409 162 G HA2 0.319 4.280 3.960 0.001 0.000 0.421 162 G HA3 0.319 4.280 3.960 0.001 0.000 0.421 162 G C -0.733 174.178 174.900 0.019 0.000 1.259 162 G CA -0.408 44.706 45.100 0.023 0.000 1.011 162 G HN 1.422 nan 8.290 nan 0.000 0.497 163 A N -0.242 122.588 122.820 0.018 0.000 2.454 163 A HA 0.682 5.002 4.320 0.001 0.000 0.260 163 A C 1.412 179.004 177.584 0.012 0.000 1.106 163 A CA 1.275 53.320 52.037 0.014 0.000 0.780 163 A CB -0.300 18.708 19.000 0.013 0.000 1.044 163 A HN 1.852 nan 8.150 nan 0.000 0.498 164 R N 0.940 121.447 120.500 0.011 0.000 3.770 164 R HA -0.200 4.140 4.340 0.001 0.000 0.305 164 R C 1.261 177.568 176.300 0.012 0.000 1.184 164 R CA 0.915 57.021 56.100 0.011 0.000 0.823 164 R CB -2.361 27.944 30.300 0.009 0.000 1.285 164 R HN 1.013 nan 8.270 nan 0.000 0.499 165 S N -0.829 114.879 115.700 0.013 0.000 2.515 165 S HA -0.150 4.321 4.470 0.001 0.000 0.231 165 S C 1.607 176.218 174.600 0.019 0.000 0.987 165 S CA 0.789 58.998 58.200 0.016 0.000 0.936 165 S CB 0.272 63.480 63.200 0.014 0.000 0.766 165 S HN 0.326 nan 8.310 nan 0.000 0.528 166 Q N 2.456 122.266 119.800 0.016 0.000 2.170 166 Q HA -0.017 4.323 4.340 0.001 0.000 0.203 166 Q C 2.008 178.025 176.000 0.028 0.000 0.976 166 Q CA 1.958 57.772 55.803 0.017 0.000 0.858 166 Q CB -0.892 27.854 28.738 0.013 0.000 0.907 166 Q HN 0.597 nan 8.270 nan 0.000 0.433 167 S N 0.117 115.835 115.700 0.030 0.000 2.345 167 S HA -0.069 4.401 4.470 0.001 0.000 0.220 167 S C 1.963 176.604 174.600 0.068 0.000 1.031 167 S CA 0.973 59.198 58.200 0.041 0.000 0.996 167 S CB -0.705 62.511 63.200 0.027 0.000 0.882 167 S HN 0.595 nan 8.310 nan 0.000 0.445 168 A N 1.938 124.791 122.820 0.056 0.000 1.883 168 A HA -0.158 4.162 4.320 0.001 0.000 0.217 168 A C 2.139 179.796 177.584 0.122 0.000 1.186 168 A CA 1.664 53.751 52.037 0.084 0.000 0.624 168 A CB -0.593 18.435 19.000 0.046 0.000 0.822 168 A HN 0.382 nan 8.150 nan 0.000 0.444 169 R N -1.132 119.412 120.500 0.074 0.000 2.080 169 R HA -0.127 4.213 4.340 0.001 0.000 0.236 169 R C 2.388 178.728 176.300 0.066 0.000 1.137 169 R CA 2.111 58.248 56.100 0.062 0.000 0.943 169 R CB -0.694 29.622 30.300 0.027 0.000 0.846 169 R HN 0.573 nan 8.270 nan 0.000 0.431 170 T N -0.097 114.494 114.554 0.061 0.000 2.665 170 T HA -0.245 4.105 4.350 0.001 0.000 0.268 170 T C 1.425 176.152 174.700 0.044 0.000 1.035 170 T CA 1.759 63.888 62.100 0.047 0.000 1.151 170 T CB -0.490 68.408 68.868 0.050 0.000 0.862 170 T HN 0.387 nan 8.240 nan 0.000 0.438 171 Y N 1.574 121.857 120.300 -0.028 0.000 2.224 171 Y HA -0.066 4.484 4.550 0.001 0.000 0.289 171 Y C 1.971 177.811 175.900 -0.100 0.000 1.146 171 Y CA 1.107 59.149 58.100 -0.096 0.000 1.182 171 Y CB -0.458 37.946 38.460 -0.093 0.000 0.983 171 Y HN 0.139 nan 8.280 nan 0.000 0.524 172 L N 0.081 121.339 121.223 0.058 0.000 2.093 172 L HA -0.178 4.163 4.340 0.001 0.000 0.208 172 L C 2.500 179.365 176.870 -0.009 0.000 1.085 172 L CA 1.790 56.714 54.840 0.140 0.000 0.755 172 L CB -0.576 41.641 42.059 0.263 0.000 0.904 172 L HN 0.247 nan 8.230 nan 0.000 0.435 173 E N 0.239 120.423 120.200 -0.026 0.000 2.265 173 E HA -0.192 4.158 4.350 0.001 0.000 0.196 173 E C 2.267 178.803 176.600 -0.106 0.000 0.996 173 E CA 0.757 57.128 56.400 -0.048 0.000 0.832 173 E CB 0.213 29.901 29.700 -0.021 0.000 0.756 173 E HN 0.390 nan 8.360 nan 0.000 0.491 174 R N -1.012 119.402 120.500 -0.144 0.000 2.127 174 R HA 0.026 4.366 4.340 0.001 0.000 0.217 174 R C 1.034 177.328 176.300 -0.009 0.000 1.074 174 R CA 0.920 56.987 56.100 -0.055 0.000 0.991 174 R CB 0.039 30.346 30.300 0.012 0.000 0.895 174 R HN 0.410 nan 8.270 nan 0.000 0.450 175 H N -0.545 118.189 119.070 -0.560 0.000 2.486 175 H HA 0.237 4.793 4.556 0.001 0.000 0.284 175 H C 1.413 175.944 175.328 -1.327 0.000 1.103 175 H CA -0.520 55.083 56.048 -0.743 0.000 1.089 175 H CB 0.452 29.810 29.762 -0.674 0.000 1.603 175 H HN 0.055 nan 8.280 nan 0.000 0.557 176 M N 0.841 119.888 119.600 -0.921 0.000 2.082 176 M HA -0.212 4.268 4.480 0.001 0.000 0.258 176 M C 2.618 178.518 176.300 -0.667 0.000 1.071 176 M CA 2.128 56.869 55.300 -0.932 0.000 1.103 176 M CB -0.420 32.007 32.600 -0.289 0.000 1.307 176 M HN 0.303 nan 8.290 nan 0.000 0.409 177 S N 0.222 115.690 115.700 -0.386 0.000 2.423 177 S HA -0.214 4.256 4.470 0.001 0.000 0.238 177 S C 1.501 175.964 174.600 -0.228 0.000 1.028 177 S CA 1.791 59.852 58.200 -0.232 0.000 1.000 177 S CB -0.811 62.284 63.200 -0.174 0.000 0.797 177 S HN 0.566 nan 8.310 nan 0.000 0.487 178 E N 0.786 120.762 120.200 -0.372 0.000 2.076 178 E HA 0.026 4.377 4.350 0.001 0.000 0.190 178 E C 1.687 178.245 176.600 -0.070 0.000 0.979 178 E CA 0.915 57.176 56.400 -0.232 0.000 0.807 178 E CB -0.377 29.158 29.700 -0.275 0.000 0.761 178 E HN 0.654 nan 8.360 nan 0.000 0.454 179 F N 0.989 120.856 119.950 -0.138 0.000 2.037 179 F HA -0.362 4.166 4.527 0.001 0.000 0.296 179 F C 2.661 178.454 175.800 -0.011 0.000 1.132 179 F CA 0.525 58.475 58.000 -0.083 0.000 1.211 179 F CB -0.431 38.523 39.000 -0.077 0.000 0.951 179 F HN 0.036 nan 8.300 nan 0.000 0.503 180 M N -0.242 119.480 119.600 0.204 0.000 2.195 180 M HA -0.239 4.241 4.480 0.001 0.000 0.254 180 M C 1.546 177.907 176.300 0.103 0.000 1.083 180 M CA 1.725 57.101 55.300 0.126 0.000 1.069 180 M CB -1.019 31.629 32.600 0.079 0.000 1.364 180 M HN 0.195 nan 8.290 nan 0.000 0.403 181 E N -1.315 118.939 120.200 0.090 0.000 2.481 181 E HA 0.106 4.456 4.350 0.001 0.000 0.198 181 E C 0.310 176.964 176.600 0.090 0.000 1.027 181 E CA -0.056 56.390 56.400 0.076 0.000 0.900 181 E CB -0.057 29.673 29.700 0.049 0.000 0.993 181 E HN 0.392 nan 8.360 nan 0.000 0.482 182 C N 3.248 122.623 119.300 0.126 0.000 2.689 182 C HA 0.097 4.558 4.460 0.001 0.000 0.409 182 C C 1.068 176.111 174.990 0.090 0.000 1.293 182 C CA -0.845 58.257 59.018 0.139 0.000 2.136 182 C CB -0.335 27.536 27.740 0.219 0.000 2.719 182 C HN 0.408 nan 8.230 nan 0.000 0.644 183 N N 2.037 120.773 118.700 0.059 0.000 2.489 183 N HA 0.161 4.901 4.740 0.001 0.000 0.284 183 N C 0.733 176.220 175.510 -0.039 0.000 1.158 183 N CA -0.694 52.358 53.050 0.003 0.000 0.965 183 N CB 0.821 39.305 38.487 -0.005 0.000 1.195 183 N HN 0.531 nan 8.380 nan 0.000 0.506 184 L N 2.406 123.529 121.223 -0.168 0.000 2.012 184 L HA -0.369 3.972 4.340 0.001 0.000 0.236 184 L C 1.772 178.609 176.870 -0.055 0.000 1.099 184 L CA 2.248 56.955 54.840 -0.222 0.000 0.821 184 L CB -1.466 40.372 42.059 -0.368 0.000 0.918 184 L HN 0.734 nan 8.230 nan 0.000 0.445 185 N N -0.701 117.969 118.700 -0.049 0.000 2.184 185 N HA -0.220 4.520 4.740 0.001 0.000 0.190 185 N C 1.635 177.162 175.510 0.027 0.000 1.011 185 N CA 1.824 54.866 53.050 -0.013 0.000 0.867 185 N CB -0.148 38.281 38.487 -0.098 0.000 0.993 185 N HN 0.606 nan 8.380 nan 0.000 0.433 186 E N -0.443 119.779 120.200 0.036 0.000 2.076 186 E HA -0.103 4.247 4.350 0.001 0.000 0.190 186 E C 1.794 178.504 176.600 0.185 0.000 0.979 186 E CA 0.441 56.890 56.400 0.080 0.000 0.807 186 E CB -0.113 29.656 29.700 0.114 0.000 0.761 186 E HN 0.224 nan 8.360 nan 0.000 0.454 187 L N 1.099 122.427 121.223 0.175 0.000 2.017 187 L HA -0.176 4.165 4.340 0.001 0.000 0.208 187 L C 2.266 179.199 176.870 0.105 0.000 1.073 187 L CA 1.374 56.316 54.840 0.170 0.000 0.745 187 L CB -0.278 41.818 42.059 0.061 0.000 0.894 187 L HN -0.061 nan 8.230 nan 0.000 0.432 188 V N -0.327 119.628 119.914 0.069 0.000 2.332 188 V HA -0.327 3.794 4.120 0.001 0.000 0.248 188 V C 2.561 178.683 176.094 0.047 0.000 1.055 188 V CA 2.129 64.451 62.300 0.037 0.000 1.038 188 V CB -0.777 31.113 31.823 0.111 0.000 0.651 188 V HN 0.459 nan 8.190 nan 0.000 0.450 189 K N -1.052 119.384 120.400 0.061 0.000 2.032 189 K HA -0.191 4.129 4.320 0.001 0.000 0.209 189 K C 2.252 178.859 176.600 0.012 0.000 1.048 189 K CA 1.645 57.934 56.287 0.005 0.000 0.927 189 K CB -0.391 32.080 32.500 -0.048 0.000 0.712 189 K HN 0.519 nan 8.250 nan 0.000 0.441 190 H N -0.161 118.995 119.070 0.144 0.000 2.390 190 H HA -0.115 4.441 4.556 0.001 0.000 0.298 190 H C 2.238 177.644 175.328 0.130 0.000 1.106 190 H CA 1.741 57.958 56.048 0.282 0.000 1.297 190 H CB -0.408 29.616 29.762 0.437 0.000 1.375 190 H HN 0.401 nan 8.280 nan 0.000 0.509 191 G N 0.698 109.576 108.800 0.129 0.000 2.453 191 G HA2 -0.183 3.778 3.960 0.001 0.000 0.215 191 G HA3 -0.183 3.778 3.960 0.001 0.000 0.215 191 G C 1.999 176.879 174.900 -0.034 0.000 1.201 191 G CA 0.575 45.685 45.100 0.016 0.000 0.784 191 G HN 0.275 nan 8.290 nan 0.000 0.545 192 L N -0.063 121.132 121.223 -0.047 0.000 2.081 192 L HA -0.114 4.227 4.340 0.001 0.000 0.212 192 L C 2.974 179.769 176.870 -0.124 0.000 1.080 192 L CA 1.462 56.258 54.840 -0.074 0.000 0.754 192 L CB -0.329 41.698 42.059 -0.053 0.000 0.893 192 L HN 0.215 nan 8.230 nan 0.000 0.433 193 R N -0.010 120.385 120.500 -0.175 0.000 2.073 193 R HA -0.176 4.165 4.340 0.001 0.000 0.234 193 R C 2.350 178.320 176.300 -0.550 0.000 1.134 193 R CA 1.465 57.354 56.100 -0.352 0.000 0.952 193 R CB -0.244 29.811 30.300 -0.408 0.000 0.850 193 R HN 0.349 nan 8.270 nan 0.000 0.433 194 A N 0.843 123.347 122.820 -0.527 0.000 1.902 194 A HA -0.156 4.165 4.320 0.001 0.000 0.217 194 A C 2.025 179.518 177.584 -0.152 0.000 1.181 194 A CA 1.177 53.009 52.037 -0.341 0.000 0.623 194 A CB -0.590 18.442 19.000 0.054 0.000 0.818 194 A HN 0.378 nan 8.150 nan 0.000 0.443 195 L N 0.309 121.466 121.223 -0.111 0.000 2.012 195 L HA -0.175 4.166 4.340 0.001 0.000 0.210 195 L C 2.566 179.392 176.870 -0.073 0.000 1.073 195 L CA 2.506 57.306 54.840 -0.066 0.000 0.748 195 L CB -0.561 41.465 42.059 -0.055 0.000 0.891 195 L HN 0.538 nan 8.230 nan 0.000 0.431 196 R N -0.654 119.783 120.500 -0.104 0.000 2.170 196 R HA -0.202 4.138 4.340 0.001 0.000 0.242 196 R C 1.842 178.095 176.300 -0.078 0.000 1.145 196 R CA 1.562 57.608 56.100 -0.089 0.000 0.984 196 R CB -0.368 29.867 30.300 -0.109 0.000 0.869 196 R HN 0.443 nan 8.270 nan 0.000 0.455 197 E N 0.305 120.445 120.200 -0.100 0.000 2.153 197 E HA -0.138 4.212 4.350 0.001 0.000 0.194 197 E C 1.742 178.328 176.600 -0.023 0.000 0.988 197 E CA 1.855 58.221 56.400 -0.058 0.000 0.811 197 E CB -0.200 29.473 29.700 -0.044 0.000 0.746 197 E HN 0.591 nan 8.360 nan 0.000 0.466 198 T N -1.633 112.908 114.554 -0.022 0.000 3.194 198 T HA 0.178 4.528 4.350 0.001 0.000 0.251 198 T C 0.910 175.606 174.700 -0.006 0.000 1.132 198 T CA -0.066 62.030 62.100 -0.007 0.000 1.028 198 T CB -0.230 68.636 68.868 -0.003 0.000 0.976 198 T HN -0.116 nan 8.240 nan 0.000 0.535 199 L N 0.820 122.036 121.223 -0.012 0.000 2.334 199 L HA 0.557 4.897 4.340 0.001 0.000 0.270 199 L C -2.420 174.448 176.870 -0.004 0.000 1.018 199 L CA -3.029 51.807 54.840 -0.007 0.000 0.811 199 L CB 1.373 43.424 42.059 -0.012 0.000 1.271 199 L HN -0.115 nan 8.230 nan 0.000 0.443 200 P HA 0.105 nan 4.420 nan 0.000 0.276 200 P C 0.202 177.501 177.300 -0.001 0.000 1.243 200 P CA -0.133 62.967 63.100 0.001 0.000 0.768 200 P CB 1.278 32.980 31.700 0.003 0.000 0.856 201 A N 4.365 127.185 122.820 -0.001 0.000 2.023 201 A HA -0.262 4.059 4.320 0.001 0.000 0.223 201 A C 1.193 178.776 177.584 -0.002 0.000 1.180 201 A CA 1.925 53.961 52.037 -0.002 0.000 0.659 201 A CB -0.992 18.009 19.000 0.001 0.000 0.817 201 A HN 0.673 nan 8.150 nan 0.000 0.466 202 E N 0.286 120.486 120.200 0.000 0.000 2.330 202 E HA 0.295 4.645 4.350 0.001 0.000 0.210 202 E C 0.116 176.716 176.600 0.001 0.000 1.256 202 E CA 0.402 56.802 56.400 0.001 0.000 1.346 202 E CB -0.792 28.909 29.700 0.002 0.000 1.308 202 E HN 0.853 nan 8.360 nan 0.000 0.441 203 Q N -0.355 119.444 119.800 -0.001 0.000 2.736 203 Q HA 0.317 4.658 4.340 0.001 0.000 0.273 203 Q C -1.848 174.148 176.000 -0.007 0.000 0.948 203 Q CA -0.960 54.842 55.803 -0.001 0.000 0.854 203 Q CB 1.075 29.815 28.738 0.004 0.000 1.569 203 Q HN 0.052 nan 8.270 nan 0.000 0.405 204 D N 0.918 121.313 120.400 -0.009 0.000 3.057 204 D HA 0.336 4.977 4.640 0.001 0.000 0.328 204 D C -0.605 175.683 176.300 -0.020 0.000 1.317 204 D CA -0.777 53.212 54.000 -0.018 0.000 0.973 204 D CB 0.468 41.254 40.800 -0.023 0.000 1.424 204 D HN 0.607 nan 8.370 nan 0.000 0.569 205 L N 0.710 121.916 121.223 -0.029 0.000 2.584 205 L HA 0.250 4.591 4.340 0.001 0.000 0.272 205 L C 0.355 177.207 176.870 -0.030 0.000 1.195 205 L CA 0.410 55.230 54.840 -0.033 0.000 0.920 205 L CB -0.037 41.998 42.059 -0.039 0.000 1.173 205 L HN 0.269 nan 8.230 nan 0.000 0.489 206 T N -0.136 114.394 114.554 -0.040 0.000 2.940 206 T HA 0.215 4.566 4.350 0.001 0.000 0.288 206 T C 1.185 175.850 174.700 -0.059 0.000 1.033 206 T CA -0.309 61.766 62.100 -0.042 0.000 1.033 206 T CB 1.797 70.638 68.868 -0.044 0.000 1.079 206 T HN 0.750 nan 8.240 nan 0.000 0.496 207 T N -1.872 112.655 114.554 -0.044 0.000 3.163 207 T HA 0.079 4.430 4.350 0.001 0.000 0.260 207 T C 1.697 176.347 174.700 -0.082 0.000 1.156 207 T CA 0.779 62.854 62.100 -0.041 0.000 1.072 207 T CB -0.387 68.473 68.868 -0.013 0.000 0.937 207 T HN 0.632 nan 8.240 nan 0.000 0.528 208 K N 2.340 122.660 120.400 -0.133 0.000 2.308 208 K HA 0.212 4.533 4.320 0.001 0.000 0.197 208 K C 1.542 177.781 176.600 -0.602 0.000 1.049 208 K CA 0.769 56.897 56.287 -0.265 0.000 0.991 208 K CB -0.873 31.532 32.500 -0.159 0.000 0.836 208 K HN 0.912 nan 8.250 nan 0.000 0.500 209 N N -0.691 117.772 118.700 -0.395 0.000 2.187 209 N HA 0.172 4.913 4.740 0.001 0.000 0.212 209 N C -0.523 174.897 175.510 -0.150 0.000 1.152 209 N CA -0.312 52.533 53.050 -0.341 0.000 0.872 209 N CB 1.035 39.435 38.487 -0.146 0.000 1.025 209 N HN 0.059 nan 8.380 nan 0.000 0.514 210 V N 0.558 120.397 119.914 -0.124 0.000 2.581 210 V HA 0.494 4.615 4.120 0.001 0.000 0.303 210 V C -0.404 175.653 176.094 -0.062 0.000 1.041 210 V CA -0.698 61.556 62.300 -0.076 0.000 0.907 210 V CB 1.599 33.382 31.823 -0.066 0.000 0.994 210 V HN 0.242 nan 8.190 nan 0.000 0.442 211 S N 4.285 119.957 115.700 -0.046 0.000 2.547 211 S HA 0.800 5.270 4.470 0.001 0.000 0.281 211 S C -1.183 173.391 174.600 -0.044 0.000 1.118 211 S CA -0.497 57.687 58.200 -0.026 0.000 0.947 211 S CB 1.041 64.243 63.200 0.004 0.000 1.053 211 S HN 0.529 nan 8.310 nan 0.000 0.482 212 I N 2.741 123.283 120.570 -0.047 0.000 2.545 212 I HA 0.600 4.771 4.170 0.001 0.000 0.292 212 I C 0.332 176.448 176.117 -0.001 0.000 1.040 212 I CA -0.904 60.339 61.300 -0.096 0.000 1.068 212 I CB 2.387 40.162 38.000 -0.376 0.000 1.251 212 I HN 0.740 nan 8.210 nan 0.000 0.424 213 G N 6.580 115.355 108.800 -0.041 0.000 2.609 213 G HA2 0.803 4.763 3.960 0.001 0.000 0.308 213 G HA3 0.803 4.763 3.960 0.001 0.000 0.308 213 G C -1.079 173.730 174.900 -0.150 0.000 1.369 213 G CA -0.347 44.638 45.100 -0.192 0.000 0.958 213 G HN 0.454 nan 8.290 nan 0.000 0.499 214 I N 1.677 122.077 120.570 -0.282 0.000 2.582 214 I HA 0.600 4.771 4.170 0.001 0.000 0.292 214 I C -0.835 175.268 176.117 -0.023 0.000 1.066 214 I CA -1.298 59.990 61.300 -0.020 0.000 1.053 214 I CB 2.394 40.483 38.000 0.148 0.000 1.241 214 I HN 0.327 nan 8.210 nan 0.000 0.421 215 V N 4.608 124.623 119.914 0.167 0.000 2.888 215 V HA 1.014 5.135 4.120 0.001 0.000 0.309 215 V C -0.631 175.481 176.094 0.030 0.000 1.114 215 V CA 0.096 62.510 62.300 0.190 0.000 0.940 215 V CB 2.016 34.075 31.823 0.393 0.000 1.021 215 V HN 0.983 nan 8.190 nan 0.000 0.426 216 G N 2.754 111.420 108.800 -0.224 0.000 2.489 216 G HA2 0.530 4.491 3.960 0.001 0.000 0.291 216 G HA3 0.530 4.491 3.960 0.001 0.000 0.291 216 G C 0.179 174.437 174.900 -1.070 0.000 1.487 216 G CA 0.365 44.980 45.100 -0.809 0.000 0.795 216 G HN 1.317 nan 8.290 nan 0.000 0.513 217 K N -1.538 117.878 120.400 -1.639 0.000 2.207 217 K HA -0.073 4.248 4.320 0.001 0.000 0.208 217 K C 1.893 178.259 176.600 -0.390 0.000 1.046 217 K CA 3.426 59.125 56.287 -0.979 0.000 0.929 217 K CB -1.440 30.778 32.500 -0.470 0.000 0.720 217 K HN 1.426 nan 8.250 nan 0.000 0.463 218 D N -1.183 119.007 120.400 -0.350 0.000 2.360 218 D HA 0.517 5.157 4.640 0.001 0.000 0.210 218 D C 0.471 176.748 176.300 -0.038 0.000 1.047 218 D CA 0.778 54.715 54.000 -0.104 0.000 0.854 218 D CB 0.261 41.068 40.800 0.011 0.000 0.936 218 D HN 0.411 nan 8.370 nan 0.000 0.514 219 L N -0.112 121.066 121.223 -0.076 0.000 2.482 219 L HA 0.408 4.749 4.340 0.001 0.000 0.263 219 L C -1.130 175.763 176.870 0.037 0.000 0.957 219 L CA -0.798 54.055 54.840 0.021 0.000 0.836 219 L CB 2.450 44.568 42.059 0.098 0.000 1.324 219 L HN 0.063 nan 8.230 nan 0.000 0.406 220 E N 2.886 123.135 120.200 0.083 0.000 2.383 220 E HA 0.127 4.477 4.350 0.001 0.000 0.264 220 E C -0.853 175.848 176.600 0.168 0.000 1.050 220 E CA -0.410 56.078 56.400 0.147 0.000 0.896 220 E CB 0.676 30.472 29.700 0.160 0.000 0.982 220 E HN 0.484 nan 8.360 nan 0.000 0.424 221 F N 2.450 122.442 119.950 0.070 0.000 2.548 221 F HA -0.104 4.424 4.527 0.001 0.000 0.403 221 F C -0.124 175.722 175.800 0.076 0.000 1.004 221 F CA 0.843 58.864 58.000 0.036 0.000 1.177 221 F CB 0.180 39.120 39.000 -0.100 0.000 0.974 221 F HN 0.154 nan 8.300 nan 0.000 0.541 222 T N 7.459 121.659 114.554 -0.591 0.000 2.900 222 T HA 0.600 4.951 4.350 0.001 0.000 0.295 222 T C -0.412 173.747 174.700 -0.903 0.000 1.044 222 T CA -0.666 61.104 62.100 -0.551 0.000 0.995 222 T CB 1.552 70.162 68.868 -0.430 0.000 1.072 222 T HN 0.375 nan 8.240 nan 0.000 0.473 223 I N 2.103 122.238 120.570 -0.725 0.000 2.562 223 I HA 0.514 4.685 4.170 0.001 0.000 0.301 223 I C -1.284 174.418 176.117 -0.692 0.000 1.003 223 I CA -1.070 59.886 61.300 -0.573 0.000 1.127 223 I CB 1.567 39.451 38.000 -0.193 0.000 1.304 223 I HN 0.614 nan 8.210 nan 0.000 0.446 224 Y N 3.273 123.496 120.300 -0.129 0.000 2.361 224 Y HA 0.349 4.899 4.550 0.001 0.000 0.337 224 Y C 0.196 176.053 175.900 -0.072 0.000 0.965 224 Y CA -0.745 57.305 58.100 -0.083 0.000 1.091 224 Y CB 1.549 39.938 38.460 -0.117 0.000 1.182 224 Y HN 0.470 nan 8.280 nan 0.000 0.450 225 D N 0.204 120.658 120.400 0.089 0.000 2.602 225 D HA 0.021 4.661 4.640 0.001 0.000 0.284 225 D C 0.214 176.529 176.300 0.026 0.000 1.065 225 D CA 0.698 54.722 54.000 0.040 0.000 0.923 225 D CB 0.829 41.642 40.800 0.022 0.000 1.373 225 D HN 0.605 nan 8.370 nan 0.000 0.492 226 D N 0.189 120.614 120.400 0.041 0.000 3.112 226 D HA 0.020 4.661 4.640 0.001 0.000 0.212 226 D C 0.975 177.298 176.300 0.038 0.000 1.376 226 D CA -0.091 53.923 54.000 0.023 0.000 1.411 226 D CB 0.202 41.014 40.800 0.019 0.000 0.965 226 D HN -0.164 nan 8.370 nan 0.000 0.192 227 D N 1.492 121.917 120.400 0.041 0.000 2.182 227 D HA -0.124 4.516 4.640 0.001 0.000 0.201 227 D C 1.221 177.565 176.300 0.073 0.000 0.986 227 D CA 0.908 54.934 54.000 0.044 0.000 0.847 227 D CB -0.274 40.547 40.800 0.036 0.000 0.942 227 D HN 0.219 nan 8.370 nan 0.000 0.467 228 D N 0.277 120.741 120.400 0.106 0.000 2.311 228 D HA -0.089 4.552 4.640 0.001 0.000 0.212 228 D C 1.944 178.384 176.300 0.233 0.000 0.972 228 D CA 0.275 54.387 54.000 0.187 0.000 0.887 228 D CB 0.246 41.194 40.800 0.246 0.000 0.915 228 D HN 0.140 nan 8.370 nan 0.000 0.497 229 V N 0.298 120.308 119.914 0.160 0.000 3.052 229 V HA -0.103 4.018 4.120 0.001 0.000 0.254 229 V C 2.320 178.519 176.094 0.175 0.000 1.100 229 V CA 0.623 63.018 62.300 0.159 0.000 1.112 229 V CB 0.095 31.948 31.823 0.049 0.000 0.738 229 V HN 0.101 nan 8.190 nan 0.000 0.469 230 S N 0.855 116.613 115.700 0.096 0.000 2.377 230 S HA -0.191 4.279 4.470 0.001 0.000 0.224 230 S C -0.033 174.576 174.600 0.014 0.000 1.042 230 S CA 2.289 60.515 58.200 0.043 0.000 1.086 230 S CB -1.437 61.773 63.200 0.016 0.000 0.995 230 S HN 0.461 nan 8.310 nan 0.000 0.428 231 P HA -0.143 nan 4.420 nan 0.000 0.219 231 P C 0.758 177.851 177.300 -0.345 0.000 1.149 231 P CA 1.306 64.267 63.100 -0.232 0.000 0.835 231 P CB -0.115 31.372 31.700 -0.355 0.000 0.778 232 F N -2.409 117.466 119.950 -0.125 0.000 2.374 232 F HA 0.090 4.618 4.527 0.001 0.000 0.291 232 F C 2.180 177.924 175.800 -0.095 0.000 1.084 232 F CA 0.521 58.443 58.000 -0.130 0.000 1.413 232 F CB -0.968 37.930 39.000 -0.170 0.000 1.099 232 F HN -0.228 nan 8.300 nan 0.000 0.534 233 L N -0.074 121.210 121.223 0.102 0.000 2.201 233 L HA -0.089 4.252 4.340 0.001 0.000 0.212 233 L C 0.526 177.395 176.870 -0.002 0.000 1.105 233 L CA 0.792 55.653 54.840 0.035 0.000 0.775 233 L CB -0.539 41.533 42.059 0.022 0.000 0.913 233 L HN 0.086 nan 8.230 nan 0.000 0.440 234 E N 0.165 120.351 120.200 -0.022 0.000 2.384 234 E HA 0.212 4.563 4.350 0.001 0.000 0.266 234 E C 0.816 177.389 176.600 -0.044 0.000 1.012 234 E CA 0.519 56.896 56.400 -0.038 0.000 0.901 234 E CB 0.462 30.129 29.700 -0.056 0.000 0.967 234 E HN 0.286 nan 8.360 nan 0.000 0.435 235 G N 2.655 111.433 108.800 -0.036 0.000 2.171 235 G HA2 -0.267 3.694 3.960 0.001 0.000 0.238 235 G HA3 -0.267 3.694 3.960 0.001 0.000 0.238 235 G C 0.424 175.305 174.900 -0.031 0.000 1.039 235 G CA 0.012 45.090 45.100 -0.036 0.000 0.759 235 G HN 0.434 nan 8.290 nan 0.000 0.501 236 L N -0.083 121.125 121.223 -0.026 0.000 2.004 236 L HA 0.477 4.817 4.340 0.001 0.000 0.235 236 L C 1.407 178.262 176.870 -0.026 0.000 1.017 236 L CA 2.109 56.933 54.840 -0.027 0.000 1.698 236 L CB -0.264 41.780 42.059 -0.025 0.000 1.452 236 L HN 0.923 nan 8.230 nan 0.000 0.704 237 E N -2.488 117.699 120.200 -0.022 0.000 2.389 237 E HA 0.428 4.779 4.350 0.001 0.000 0.281 237 E C 0.153 176.746 176.600 -0.011 0.000 1.072 237 E CA 0.173 56.565 56.400 -0.013 0.000 0.845 237 E CB 0.322 30.016 29.700 -0.011 0.000 1.239 237 E HN 0.420 nan 8.360 nan 0.000 0.434 238 E N 0.353 120.551 120.200 -0.003 0.000 2.136 238 E HA -0.098 4.252 4.350 0.001 0.000 0.202 238 E C 1.274 177.871 176.600 -0.005 0.000 1.019 238 E CA 2.769 59.168 56.400 -0.002 0.000 0.819 238 E CB -0.332 29.371 29.700 0.005 0.000 0.739 238 E HN 2.163 nan 8.360 nan 0.000 0.458 239 R N -1.129 119.367 120.500 -0.006 0.000 2.011 239 R HA -0.063 4.277 4.340 0.001 0.000 0.379 239 R C -2.793 173.506 176.300 -0.002 0.000 1.107 239 R CA 0.271 56.363 56.100 -0.013 0.000 0.754 239 R CB -2.862 27.427 30.300 -0.019 0.000 2.460 239 R HN 0.371 nan 8.270 nan 0.000 0.482 240 P HA 0.039 nan 4.420 nan 0.000 0.249 240 P C 0.094 177.400 177.300 0.010 0.000 1.140 240 P CA 1.460 64.569 63.100 0.016 0.000 0.803 240 P CB 0.472 32.189 31.700 0.028 0.000 0.745 241 Q N 0.000 119.806 119.800 0.010 0.000 2.315 241 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 241 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 241 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 241 Q HN 0.000 nan 8.270 nan 0.000 0.481