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 3lv5_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA EIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.196 176.300 -0.173 0.000 1.140 9 M CA 0.000 55.075 55.300 -0.376 0.000 0.988 9 M CB 0.000 32.163 32.600 -0.729 0.000 1.302 10 D N 4.176 124.544 120.400 -0.053 0.000 2.393 10 D HA 0.380 5.212 4.640 0.319 0.000 0.232 10 D C -1.075 175.263 176.300 0.062 0.000 1.192 10 D CA 0.170 54.187 54.000 0.029 0.000 0.882 10 D CB 0.938 41.750 40.800 0.020 0.000 1.038 10 D HN 0.372 nan 8.370 nan 0.000 0.499 11 V N 6.082 126.072 119.914 0.128 0.000 2.364 11 V HA 0.158 4.470 4.120 0.319 0.000 0.272 11 V C 0.845 177.001 176.094 0.104 0.000 1.036 11 V CA -0.724 61.656 62.300 0.135 0.000 0.880 11 V CB 1.059 33.011 31.823 0.216 0.000 0.991 11 V HN 0.590 nan 8.190 nan 0.000 0.460 12 M N 5.957 125.605 119.600 0.080 0.000 2.284 12 M HA 0.080 4.752 4.480 0.319 0.000 0.351 12 M C 0.947 177.293 176.300 0.077 0.000 1.443 12 M CA 0.709 56.051 55.300 0.071 0.000 1.031 12 M CB -0.254 32.383 32.600 0.062 0.000 1.893 12 M HN 0.823 nan 8.290 nan 0.000 0.456 13 N N 3.490 122.232 118.700 0.071 0.000 2.713 13 N HA -0.237 4.695 4.740 0.319 0.000 0.251 13 N C -0.520 175.022 175.510 0.054 0.000 1.117 13 N CA 1.482 54.571 53.050 0.065 0.000 0.770 13 N CB -1.112 37.423 38.487 0.081 0.000 1.137 13 N HN 0.915 nan 8.380 nan 0.000 0.566 14 R N -2.392 118.148 120.500 0.067 0.000 3.627 14 R HA -0.214 4.318 4.340 0.319 0.000 0.281 14 R C -0.415 175.913 176.300 0.048 0.000 1.140 14 R CA 1.003 57.141 56.100 0.064 0.000 0.761 14 R CB -1.565 28.758 30.300 0.039 0.000 1.181 14 R HN 0.306 nan 8.270 nan 0.000 0.472 15 L N 0.799 122.054 121.223 0.055 0.000 2.372 15 L HA 0.542 5.073 4.340 0.319 0.000 0.274 15 L C -0.583 176.315 176.870 0.046 0.000 0.988 15 L CA -0.606 54.258 54.840 0.039 0.000 0.833 15 L CB 1.606 43.684 42.059 0.031 0.000 1.236 15 L HN 0.093 nan 8.230 nan 0.000 0.410 16 I N 5.467 126.057 120.570 0.033 0.000 2.378 16 I HA 0.307 4.668 4.170 0.319 0.000 0.291 16 I C -0.667 175.463 176.117 0.022 0.000 0.992 16 I CA -0.887 60.428 61.300 0.026 0.000 1.154 16 I CB 1.814 39.818 38.000 0.007 0.000 1.315 16 I HN 0.481 nan 8.210 nan 0.000 0.448 17 L N 7.141 128.382 121.223 0.030 0.000 2.313 17 L HA 0.483 5.015 4.340 0.319 0.000 0.282 17 L C 0.352 177.249 176.870 0.045 0.000 1.092 17 L CA 0.161 55.030 54.840 0.049 0.000 0.831 17 L CB 0.916 43.009 42.059 0.057 0.000 1.159 17 L HN 0.693 nan 8.230 nan 0.000 0.442 18 A N 6.292 129.158 122.820 0.078 0.000 2.527 18 A HA 0.414 4.925 4.320 0.319 0.000 0.313 18 A C 0.055 177.709 177.584 0.117 0.000 1.410 18 A CA -0.502 51.581 52.037 0.076 0.000 1.060 18 A CB -0.374 18.684 19.000 0.096 0.000 1.137 18 A HN 0.755 nan 8.150 nan 0.000 0.542 19 M N 3.082 122.682 119.600 0.001 0.000 2.974 19 M HA 0.230 4.901 4.480 0.319 0.000 0.301 19 M C -0.641 175.535 176.300 -0.207 0.000 1.409 19 M CA -0.727 54.522 55.300 -0.085 0.000 1.515 19 M CB -0.513 32.075 32.600 -0.020 0.000 1.163 19 M HN 0.500 nan 8.290 nan 0.000 0.520 20 D N 3.279 123.439 120.400 -0.400 0.000 2.388 20 D HA 0.166 4.997 4.640 0.319 0.000 0.221 20 D C 0.151 176.174 176.300 -0.462 0.000 1.133 20 D CA 0.146 53.955 54.000 -0.319 0.000 0.831 20 D CB 0.139 40.899 40.800 -0.067 0.000 0.962 20 D HN 0.475 nan 8.370 nan 0.000 0.502 21 L N 0.312 121.162 121.223 -0.622 0.000 2.483 21 L HA 0.145 4.677 4.340 0.319 0.000 0.275 21 L C 1.546 178.331 176.870 -0.141 0.000 1.220 21 L CA 0.260 54.894 54.840 -0.344 0.000 0.833 21 L CB 0.677 42.584 42.059 -0.253 0.000 1.102 21 L HN -0.197 nan 8.230 nan 0.000 0.490 22 M N 1.843 121.403 119.600 -0.068 0.000 2.405 22 M HA 0.144 4.816 4.480 0.319 0.000 0.292 22 M C -0.517 175.783 176.300 0.000 0.000 1.111 22 M CA -0.118 55.167 55.300 -0.025 0.000 0.979 22 M CB 0.062 32.653 32.600 -0.014 0.000 1.426 22 M HN 0.699 nan 8.290 nan 0.000 0.509 23 N N -1.090 117.615 118.700 0.008 0.000 2.225 23 N HA 0.332 5.263 4.740 0.319 0.000 0.298 23 N C 0.175 175.715 175.510 0.049 0.000 1.076 23 N CA -0.916 52.150 53.050 0.027 0.000 0.792 23 N CB 1.331 39.831 38.487 0.023 0.000 1.498 23 N HN -0.069 nan 8.380 nan 0.000 0.474 24 R N 0.811 121.348 120.500 0.062 0.000 2.083 24 R HA -0.168 4.364 4.340 0.319 0.000 0.237 24 R C 0.255 176.604 176.300 0.081 0.000 1.137 24 R CA 1.940 58.096 56.100 0.093 0.000 0.951 24 R CB -0.295 30.053 30.300 0.080 0.000 0.851 24 R HN 0.703 nan 8.270 nan 0.000 0.434 25 D N 0.526 120.958 120.400 0.053 0.000 2.092 25 D HA -0.157 4.675 4.640 0.319 0.000 0.193 25 D C 1.526 177.855 176.300 0.048 0.000 0.994 25 D CA 1.395 55.421 54.000 0.043 0.000 0.828 25 D CB -0.401 40.417 40.800 0.031 0.000 0.963 25 D HN 0.271 nan 8.370 nan 0.000 0.450 26 D N 0.355 120.782 120.400 0.046 0.000 2.117 26 D HA -0.073 4.758 4.640 0.319 0.000 0.198 26 D C 2.013 178.346 176.300 0.055 0.000 0.982 26 D CA 1.220 55.247 54.000 0.045 0.000 0.828 26 D CB -0.336 40.485 40.800 0.035 0.000 0.967 26 D HN 0.135 nan 8.370 nan 0.000 0.464 27 A N 0.718 123.583 122.820 0.076 0.000 1.902 27 A HA -0.120 4.391 4.320 0.319 0.000 0.217 27 A C 2.398 180.071 177.584 0.149 0.000 1.181 27 A CA 0.950 53.066 52.037 0.133 0.000 0.623 27 A CB -0.757 18.369 19.000 0.211 0.000 0.818 27 A HN 0.197 nan 8.150 nan 0.000 0.443 28 L N -1.342 119.946 121.223 0.108 0.000 2.056 28 L HA -0.127 4.405 4.340 0.319 0.000 0.207 28 L C 2.790 179.714 176.870 0.089 0.000 1.078 28 L CA 1.577 56.455 54.840 0.062 0.000 0.749 28 L CB -0.443 41.635 42.059 0.032 0.000 0.901 28 L HN 0.457 nan 8.230 nan 0.000 0.433 29 R N 0.086 120.623 120.500 0.061 0.000 2.070 29 R HA -0.140 4.392 4.340 0.319 0.000 0.233 29 R C 2.234 178.552 176.300 0.029 0.000 1.137 29 R CA 1.660 57.790 56.100 0.050 0.000 0.945 29 R CB -0.221 30.104 30.300 0.042 0.000 0.845 29 R HN 0.112 nan 8.270 nan 0.000 0.430 30 V N 0.606 120.538 119.914 0.029 0.000 2.343 30 V HA -0.235 4.077 4.120 0.319 0.000 0.247 30 V C 2.249 178.324 176.094 -0.033 0.000 1.051 30 V CA 2.331 64.647 62.300 0.027 0.000 1.036 30 V CB -0.643 31.221 31.823 0.068 0.000 0.654 30 V HN 0.499 nan 8.190 nan 0.000 0.451 31 T N 0.467 114.956 114.554 -0.109 0.000 2.720 31 T HA -0.140 4.401 4.350 0.319 0.000 0.268 31 T C 1.935 176.322 174.700 -0.521 0.000 1.037 31 T CA 1.593 63.485 62.100 -0.348 0.000 1.144 31 T CB -0.704 67.823 68.868 -0.569 0.000 0.864 31 T HN 0.626 nan 8.240 nan 0.000 0.444 32 G N 1.203 109.801 108.800 -0.336 0.000 2.422 32 G HA2 -0.202 3.949 3.960 0.319 0.000 0.218 32 G HA3 -0.202 3.949 3.960 0.319 0.000 0.218 32 G C 1.432 176.302 174.900 -0.049 0.000 1.146 32 G CA 0.663 45.717 45.100 -0.077 0.000 0.769 32 G HN 0.522 nan 8.290 nan 0.000 0.547 33 E N -0.264 119.921 120.200 -0.026 0.000 2.204 33 E HA -0.060 4.482 4.350 0.319 0.000 0.195 33 E C 2.415 179.041 176.600 0.044 0.000 0.990 33 E CA 1.183 57.594 56.400 0.018 0.000 0.821 33 E CB 0.027 29.749 29.700 0.037 0.000 0.750 33 E HN 0.506 nan 8.360 nan 0.000 0.477 34 V N -0.773 119.155 119.914 0.024 0.000 3.483 34 V HA 0.139 4.451 4.120 0.319 0.000 0.301 34 V C 1.803 177.923 176.094 0.044 0.000 1.389 34 V CA 0.058 62.440 62.300 0.137 0.000 1.101 34 V CB -0.126 31.778 31.823 0.136 0.000 0.971 34 V HN 0.134 nan 8.190 nan 0.000 0.434 35 R N 2.487 122.934 120.500 -0.088 0.000 2.159 35 R HA -0.187 4.345 4.340 0.319 0.000 0.237 35 R C 1.840 178.077 176.300 -0.105 0.000 1.131 35 R CA 1.940 57.972 56.100 -0.113 0.000 0.982 35 R CB -0.710 29.529 30.300 -0.102 0.000 0.868 35 R HN 0.781 nan 8.270 nan 0.000 0.453 36 E N 0.166 120.231 120.200 -0.225 0.000 2.338 36 E HA -0.187 4.355 4.350 0.319 0.000 0.197 36 E C 0.634 177.026 176.600 -0.347 0.000 1.007 36 E CA 0.915 57.108 56.400 -0.345 0.000 0.849 36 E CB -0.197 29.183 29.700 -0.533 0.000 0.774 36 E HN 0.570 nan 8.360 nan 0.000 0.506 37 Y N 0.482 120.777 120.300 -0.009 0.000 2.481 37 Y HA 0.426 5.168 4.550 0.319 0.000 0.258 37 Y C 0.709 176.608 175.900 -0.001 0.000 1.103 37 Y CA -0.164 57.933 58.100 -0.004 0.000 1.287 37 Y CB 0.874 39.330 38.460 -0.007 0.000 1.108 37 Y HN -0.076 nan 8.280 nan 0.000 0.529 38 I N 0.738 121.376 120.570 0.113 0.000 2.607 38 I HA 0.164 4.525 4.170 0.319 0.000 0.290 38 I C -0.820 175.323 176.117 0.043 0.000 1.129 38 I CA -0.557 60.790 61.300 0.077 0.000 1.042 38 I CB 2.185 40.227 38.000 0.069 0.000 1.242 38 I HN -0.046 nan 8.210 nan 0.000 0.421 39 D N 2.087 122.518 120.400 0.052 0.000 2.479 39 D HA 0.126 4.958 4.640 0.319 0.000 0.218 39 D C -0.278 176.059 176.300 0.063 0.000 1.177 39 D CA -0.053 53.980 54.000 0.055 0.000 0.830 39 D CB 0.734 41.565 40.800 0.051 0.000 1.014 39 D HN 0.278 nan 8.370 nan 0.000 0.503 40 T N 0.057 114.646 114.554 0.058 0.000 2.937 40 T HA 0.483 5.025 4.350 0.319 0.000 0.297 40 T C -0.901 173.821 174.700 0.038 0.000 0.991 40 T CA -0.560 61.571 62.100 0.051 0.000 0.990 40 T CB 2.246 71.146 68.868 0.054 0.000 0.991 40 T HN -0.124 nan 8.240 nan 0.000 0.440 41 V N 3.400 123.334 119.914 0.033 0.000 2.540 41 V HA 0.515 4.826 4.120 0.319 0.000 0.302 41 V C 0.016 176.071 176.094 -0.064 0.000 1.035 41 V CA -1.002 61.307 62.300 0.014 0.000 0.873 41 V CB 2.010 33.888 31.823 0.091 0.000 0.992 41 V HN 0.729 nan 8.190 nan 0.000 0.428 42 K N 5.114 125.464 120.400 -0.083 0.000 2.262 42 K HA 0.595 5.107 4.320 0.319 0.000 0.282 42 K C -1.072 175.434 176.600 -0.156 0.000 1.066 42 K CA -0.374 55.830 56.287 -0.138 0.000 0.901 42 K CB 0.659 33.085 32.500 -0.123 0.000 1.089 42 K HN 0.625 nan 8.250 nan 0.000 0.476 43 I N 3.691 124.133 120.570 -0.213 0.000 2.378 43 I HA 0.349 4.710 4.170 0.319 0.000 0.291 43 I C 0.592 176.628 176.117 -0.135 0.000 0.992 43 I CA -0.641 60.530 61.300 -0.216 0.000 1.154 43 I CB 1.904 39.723 38.000 -0.303 0.000 1.315 43 I HN 0.758 nan 8.210 nan 0.000 0.448 44 G N 3.377 112.144 108.800 -0.054 0.000 3.016 44 G HA2 0.302 4.454 3.960 0.319 0.000 0.270 44 G HA3 0.302 4.454 3.960 0.319 0.000 0.270 44 G C -0.162 174.776 174.900 0.064 0.000 1.352 44 G CA -0.164 44.941 45.100 0.009 0.000 1.060 44 G HN 0.444 nan 8.290 nan 0.000 0.538 45 Y N 0.478 120.821 120.300 0.072 0.000 2.352 45 Y HA 0.050 4.791 4.550 0.317 0.000 0.292 45 Y C 0.086 175.953 175.900 -0.055 0.000 1.136 45 Y CA 0.897 58.954 58.100 -0.072 0.000 1.227 45 Y CB -1.202 37.174 38.460 -0.139 0.000 0.991 45 Y HN 0.274 nan 8.280 nan 0.000 0.545 46 P HA -0.196 nan 4.420 nan 0.000 0.215 46 P C 1.901 179.213 177.300 0.020 0.000 1.157 46 P CA 1.308 64.434 63.100 0.044 0.000 0.868 46 P CB -0.004 31.705 31.700 0.016 0.000 0.788 47 L N -0.948 120.278 121.223 0.004 0.000 2.095 47 L HA -0.048 4.483 4.340 0.319 0.000 0.204 47 L C 2.199 179.082 176.870 0.022 0.000 1.080 47 L CA 1.651 56.486 54.840 -0.008 0.000 0.759 47 L CB -1.161 40.865 42.059 -0.055 0.000 0.914 47 L HN -0.219 nan 8.230 nan 0.000 0.439 48 V N -0.101 119.844 119.914 0.053 0.000 2.343 48 V HA -0.280 4.032 4.120 0.319 0.000 0.247 48 V C 2.486 178.607 176.094 0.046 0.000 1.051 48 V CA 1.957 64.301 62.300 0.074 0.000 1.036 48 V CB -0.487 31.418 31.823 0.137 0.000 0.654 48 V HN 0.424 nan 8.190 nan 0.000 0.451 49 L N -0.725 120.521 121.223 0.039 0.000 2.376 49 L HA -0.046 4.486 4.340 0.319 0.000 0.219 49 L C 2.346 179.209 176.870 -0.012 0.000 1.133 49 L CA 0.903 55.733 54.840 -0.017 0.000 0.816 49 L CB -0.376 41.647 42.059 -0.061 0.000 0.933 49 L HN 0.279 nan 8.230 nan 0.000 0.449 50 S N -0.875 114.828 115.700 0.005 0.000 2.439 50 S HA 0.011 4.673 4.470 0.319 0.000 0.224 50 S C 1.477 176.085 174.600 0.014 0.000 1.029 50 S CA 0.661 58.865 58.200 0.005 0.000 0.946 50 S CB 0.248 63.452 63.200 0.007 0.000 0.797 50 S HN 0.366 nan 8.310 nan 0.000 0.504 51 E N -0.022 120.192 120.200 0.024 0.000 2.606 51 E HA 0.333 4.875 4.350 0.319 0.000 0.224 51 E C 0.665 177.287 176.600 0.038 0.000 0.930 51 E CA 0.280 56.701 56.400 0.035 0.000 1.125 51 E CB 1.132 30.864 29.700 0.053 0.000 1.123 51 E HN 0.378 nan 8.360 nan 0.000 0.522 52 G N 1.858 110.678 108.800 0.033 0.000 2.690 52 G HA2 -0.212 3.940 3.960 0.319 0.000 0.686 52 G HA3 -0.212 3.940 3.960 0.319 0.000 0.686 52 G C 0.602 175.534 174.900 0.053 0.000 1.277 52 G CA -0.178 44.943 45.100 0.035 0.000 0.799 52 G HN -0.062 nan 8.290 nan 0.000 0.613 53 M N 0.308 119.944 119.600 0.059 0.000 2.460 53 M HA -0.027 4.645 4.480 0.319 0.000 0.263 53 M C 1.794 178.137 176.300 0.073 0.000 1.071 53 M CA 1.509 56.858 55.300 0.082 0.000 1.096 53 M CB -0.875 31.779 32.600 0.090 0.000 1.408 53 M HN 0.600 nan 8.290 nan 0.000 0.463 54 D N 0.405 120.843 120.400 0.062 0.000 2.309 54 D HA -0.099 4.732 4.640 0.319 0.000 0.212 54 D C 1.760 178.111 176.300 0.085 0.000 0.968 54 D CA 0.576 54.614 54.000 0.064 0.000 0.882 54 D CB -0.246 40.585 40.800 0.051 0.000 0.918 54 D HN 0.291 nan 8.370 nan 0.000 0.503 55 I N 0.527 121.153 120.570 0.093 0.000 2.454 55 I HA -0.187 4.174 4.170 0.319 0.000 0.254 55 I C 1.909 178.122 176.117 0.160 0.000 1.156 55 I CA 0.773 62.161 61.300 0.146 0.000 1.433 55 I CB 0.036 38.102 38.000 0.109 0.000 1.082 55 I HN -0.053 nan 8.210 nan 0.000 0.432 56 I N 0.110 120.724 120.570 0.073 0.000 2.202 56 I HA -0.269 4.092 4.170 0.319 0.000 0.242 56 I C 2.579 178.773 176.117 0.128 0.000 1.091 56 I CA 1.304 62.636 61.300 0.053 0.000 1.368 56 I CB -0.674 37.339 38.000 0.022 0.000 1.058 56 I HN 0.233 nan 8.210 nan 0.000 0.410 57 A N 0.145 123.028 122.820 0.104 0.000 1.933 57 A HA -0.265 4.247 4.320 0.319 0.000 0.218 57 A C 2.295 179.937 177.584 0.097 0.000 1.175 57 A CA 1.907 53.997 52.037 0.088 0.000 0.628 57 A CB -0.630 18.407 19.000 0.061 0.000 0.814 57 A HN 0.505 nan 8.150 nan 0.000 0.444 58 E N -1.310 118.967 120.200 0.128 0.000 2.072 58 E HA -0.174 4.368 4.350 0.319 0.000 0.191 58 E C 1.587 178.227 176.600 0.066 0.000 0.985 58 E CA 1.095 57.544 56.400 0.082 0.000 0.801 58 E CB -0.213 29.549 29.700 0.103 0.000 0.750 58 E HN 0.570 nan 8.360 nan 0.000 0.452 59 F N 1.039 121.000 119.950 0.018 0.000 2.134 59 F HA -0.095 4.625 4.527 0.321 0.000 0.299 59 F C 2.491 178.332 175.800 0.068 0.000 1.097 59 F CA 1.294 59.366 58.000 0.121 0.000 1.264 59 F CB -0.225 38.910 39.000 0.225 0.000 1.001 59 F HN -0.052 nan 8.300 nan 0.000 0.479 60 R N 0.134 120.764 120.500 0.217 0.000 2.081 60 R HA -0.143 4.389 4.340 0.319 0.000 0.235 60 R C 2.170 178.480 176.300 0.017 0.000 1.131 60 R CA 1.359 57.529 56.100 0.116 0.000 0.960 60 R CB -0.298 30.056 30.300 0.090 0.000 0.856 60 R HN 0.253 nan 8.270 nan 0.000 0.436 61 K N 0.182 120.562 120.400 -0.034 0.000 2.026 61 K HA -0.129 4.382 4.320 0.319 0.000 0.208 61 K C 2.202 178.686 176.600 -0.193 0.000 1.048 61 K CA 1.313 57.546 56.287 -0.091 0.000 0.929 61 K CB -0.054 32.394 32.500 -0.087 0.000 0.713 61 K HN 0.167 nan 8.250 nan 0.000 0.439 62 R N -0.630 119.630 120.500 -0.399 0.000 2.100 62 R HA 0.007 4.538 4.340 0.319 0.000 0.220 62 R C 1.647 177.564 176.300 -0.639 0.000 1.091 62 R CA 1.048 56.721 56.100 -0.712 0.000 0.986 62 R CB 0.082 29.584 30.300 -1.331 0.000 0.888 62 R HN 0.161 nan 8.270 nan 0.000 0.444 63 F N -1.166 118.750 119.950 -0.056 0.000 2.752 63 F HA 0.351 5.070 4.527 0.319 0.000 0.310 63 F C 1.240 177.040 175.800 -0.001 0.000 1.097 63 F CA -0.026 57.950 58.000 -0.039 0.000 1.238 63 F CB 0.069 39.040 39.000 -0.047 0.000 1.061 63 F HN 0.083 nan 8.300 nan 0.000 0.591 64 G N 1.859 110.740 108.800 0.136 0.000 2.366 64 G HA2 -0.300 3.852 3.960 0.319 0.000 0.299 64 G HA3 -0.300 3.852 3.960 0.319 0.000 0.299 64 G C 0.216 175.190 174.900 0.124 0.000 1.020 64 G CA 0.197 45.356 45.100 0.098 0.000 1.026 64 G HN 0.601 nan 8.290 nan 0.000 0.512 65 C N -1.503 117.903 119.300 0.176 0.000 2.349 65 C HA 0.902 5.553 4.460 0.319 0.000 0.361 65 C C 0.946 176.005 174.990 0.115 0.000 1.189 65 C CA -1.875 57.234 59.018 0.151 0.000 2.155 65 C CB 1.446 29.305 27.740 0.198 0.000 2.336 65 C HN 0.778 nan 8.230 nan 0.000 0.540 66 R N 1.153 121.701 120.500 0.079 0.000 2.543 66 R HA 0.499 5.031 4.340 0.319 0.000 0.277 66 R C -0.822 175.504 176.300 0.044 0.000 1.074 66 R CA -0.194 55.937 56.100 0.051 0.000 1.076 66 R CB 0.302 30.624 30.300 0.036 0.000 0.993 66 R HN 0.754 nan 8.270 nan 0.000 0.459 67 I N 6.440 127.021 120.570 0.018 0.000 2.410 67 I HA 0.284 4.646 4.170 0.319 0.000 0.286 67 I C -0.161 175.910 176.117 -0.077 0.000 1.009 67 I CA -0.671 60.612 61.300 -0.028 0.000 1.111 67 I CB 1.576 39.561 38.000 -0.024 0.000 1.262 67 I HN 0.605 nan 8.210 nan 0.000 0.443 68 I N 5.210 125.696 120.570 -0.140 0.000 2.312 68 I HA 0.391 4.752 4.170 0.319 0.000 0.290 68 I C 0.669 176.599 176.117 -0.311 0.000 1.008 68 I CA -0.560 60.611 61.300 -0.216 0.000 1.226 68 I CB 1.697 39.511 38.000 -0.310 0.000 1.371 68 I HN 0.627 nan 8.210 nan 0.000 0.468 69 A N 4.709 127.276 122.820 -0.421 0.000 2.376 69 A HA 0.161 4.673 4.320 0.319 0.000 0.298 69 A C -0.058 177.056 177.584 -0.785 0.000 1.271 69 A CA -0.297 51.241 52.037 -0.831 0.000 0.926 69 A CB -0.121 18.103 19.000 -1.294 0.000 1.141 69 A HN 0.682 nan 8.150 nan 0.000 0.539 70 D N 2.903 122.996 120.400 -0.511 0.000 2.517 70 D HA 0.254 5.085 4.640 0.319 0.000 0.220 70 D C -0.337 175.906 176.300 -0.095 0.000 1.158 70 D CA -0.217 53.625 54.000 -0.263 0.000 0.992 70 D CB -0.300 40.401 40.800 -0.165 0.000 1.058 70 D HN 0.316 nan 8.370 nan 0.000 0.516 71 F N 1.853 121.580 119.950 -0.372 0.000 2.678 71 F HA 0.208 4.926 4.527 0.317 0.000 0.305 71 F C 1.048 176.798 175.800 -0.083 0.000 1.090 71 F CA -0.539 57.153 58.000 -0.514 0.000 1.272 71 F CB -0.098 38.636 39.000 -0.442 0.000 1.060 71 F HN 0.184 nan 8.300 nan 0.000 0.576 72 K N 0.753 121.206 120.400 0.089 0.000 3.156 72 K HA -0.168 4.344 4.320 0.319 0.000 0.266 72 K C -0.257 176.480 176.600 0.229 0.000 0.966 72 K CA 0.141 56.471 56.287 0.073 0.000 0.719 72 K CB -2.244 30.348 32.500 0.154 0.000 1.333 72 K HN 0.031 nan 8.250 nan 0.000 0.468 73 V N 0.291 120.314 119.914 0.182 0.000 2.557 73 V HA 0.139 4.450 4.120 0.319 0.000 0.301 73 V C 1.272 177.495 176.094 0.216 0.000 1.026 73 V CA 1.078 63.495 62.300 0.195 0.000 1.137 73 V CB 1.038 32.944 31.823 0.139 0.000 0.917 73 V HN 0.528 nan 8.190 nan 0.000 0.484 74 A N 3.699 126.632 122.820 0.188 0.000 2.958 74 A HA 0.365 4.877 4.320 0.319 0.000 0.214 74 A C -0.098 177.543 177.584 0.094 0.000 0.902 74 A CA -0.411 51.724 52.037 0.163 0.000 1.136 74 A CB 0.011 19.113 19.000 0.170 0.000 1.250 74 A HN 0.713 nan 8.150 nan 0.000 0.497 75 D N 0.101 120.551 120.400 0.082 0.000 2.616 75 D HA 0.509 5.340 4.640 0.319 0.000 0.260 75 D C 0.604 176.931 176.300 0.046 0.000 1.158 75 D CA -0.337 53.694 54.000 0.052 0.000 1.085 75 D CB 1.448 42.273 40.800 0.042 0.000 1.222 75 D HN 0.476 nan 8.370 nan 0.000 0.626 76 I N -1.894 118.695 120.570 0.031 0.000 3.060 76 I HA 0.177 4.539 4.170 0.319 0.000 0.285 76 I C -1.827 174.308 176.117 0.030 0.000 1.190 76 I CA -1.263 60.053 61.300 0.026 0.000 1.363 76 I CB 0.338 38.348 38.000 0.016 0.000 1.396 76 I HN 0.106 nan 8.210 nan 0.000 0.607 77 P HA -0.151 nan 4.420 nan 0.000 0.215 77 P C 1.132 178.449 177.300 0.028 0.000 1.157 77 P CA 1.617 64.735 63.100 0.030 0.000 0.874 77 P CB 0.116 31.830 31.700 0.025 0.000 0.790 78 E N -1.240 118.974 120.200 0.022 0.000 2.085 78 E HA -0.129 4.412 4.350 0.319 0.000 0.194 78 E C 1.993 178.606 176.600 0.021 0.000 0.994 78 E CA 1.688 58.100 56.400 0.020 0.000 0.801 78 E CB -1.277 28.432 29.700 0.015 0.000 0.743 78 E HN 0.221 nan 8.360 nan 0.000 0.453 79 T N 0.670 115.236 114.554 0.020 0.000 2.857 79 T HA -0.057 4.484 4.350 0.319 0.000 0.266 79 T C 1.470 176.187 174.700 0.028 0.000 1.048 79 T CA 0.997 63.109 62.100 0.020 0.000 1.139 79 T CB -0.245 68.632 68.868 0.016 0.000 0.874 79 T HN 0.070 nan 8.240 nan 0.000 0.455 80 N N 1.279 120.000 118.700 0.036 0.000 2.104 80 N HA -0.114 4.818 4.740 0.319 0.000 0.190 80 N C 1.795 177.327 175.510 0.036 0.000 1.024 80 N CA 1.125 54.202 53.050 0.044 0.000 0.853 80 N CB -0.312 38.207 38.487 0.053 0.000 1.008 80 N HN 0.592 nan 8.380 nan 0.000 0.424 81 E N 0.909 121.131 120.200 0.036 0.000 2.051 81 E HA -0.177 4.365 4.350 0.319 0.000 0.192 81 E C 1.470 178.088 176.600 0.030 0.000 0.991 81 E CA 1.178 57.602 56.400 0.039 0.000 0.799 81 E CB 0.099 29.823 29.700 0.039 0.000 0.748 81 E HN 0.302 nan 8.360 nan 0.000 0.449 82 K N 0.192 120.607 120.400 0.024 0.000 2.057 82 K HA -0.117 4.394 4.320 0.319 0.000 0.207 82 K C 2.257 178.865 176.600 0.012 0.000 1.049 82 K CA 1.460 57.758 56.287 0.019 0.000 0.931 82 K CB -0.160 32.350 32.500 0.016 0.000 0.714 82 K HN 0.234 nan 8.250 nan 0.000 0.440 83 I N 0.879 121.458 120.570 0.015 0.000 2.208 83 I HA -0.369 3.992 4.170 0.319 0.000 0.245 83 I C 2.426 178.521 176.117 -0.037 0.000 1.097 83 I CA 1.027 62.342 61.300 0.024 0.000 1.363 83 I CB -0.385 37.653 38.000 0.063 0.000 1.051 83 I HN 0.266 nan 8.210 nan 0.000 0.413 84 C N 0.412 119.656 119.300 -0.094 0.000 2.429 84 C HA -0.115 4.537 4.460 0.319 0.000 0.277 84 C C 2.903 177.706 174.990 -0.311 0.000 1.262 84 C CA 0.630 59.454 59.018 -0.323 0.000 1.733 84 C CB -1.207 26.438 27.740 -0.158 0.000 2.010 84 C HN 0.412 nan 8.230 nan 0.000 0.483 85 R N 1.067 121.538 120.500 -0.047 0.000 2.083 85 R HA -0.135 4.396 4.340 0.319 0.000 0.237 85 R C 2.434 178.750 176.300 0.026 0.000 1.137 85 R CA 1.742 57.871 56.100 0.048 0.000 0.951 85 R CB -0.606 29.731 30.300 0.061 0.000 0.851 85 R HN 0.551 nan 8.270 nan 0.000 0.434 86 A N 0.361 123.184 122.820 0.005 0.000 1.933 86 A HA -0.160 4.351 4.320 0.319 0.000 0.218 86 A C 2.188 179.791 177.584 0.031 0.000 1.175 86 A CA 1.993 54.047 52.037 0.029 0.000 0.628 86 A CB -0.753 18.268 19.000 0.035 0.000 0.814 86 A HN 0.306 nan 8.150 nan 0.000 0.444 87 T N -0.411 114.117 114.554 -0.044 0.000 2.737 87 T HA -0.077 4.465 4.350 0.319 0.000 0.265 87 T C 1.472 176.132 174.700 -0.066 0.000 1.038 87 T CA 1.566 63.620 62.100 -0.077 0.000 1.144 87 T CB -0.399 68.306 68.868 -0.272 0.000 0.866 87 T HN 0.407 nan 8.240 nan 0.000 0.434 88 F N 1.610 121.577 119.950 0.029 0.000 2.259 88 F HA 0.163 4.881 4.527 0.319 0.000 0.298 88 F C 2.210 178.021 175.800 0.018 0.000 1.088 88 F CA 0.128 58.133 58.000 0.008 0.000 1.358 88 F CB -0.622 38.382 39.000 0.006 0.000 1.040 88 F HN 0.092 nan 8.300 nan 0.000 0.505 89 K N 0.095 120.605 120.400 0.182 0.000 2.147 89 K HA -0.080 4.432 4.320 0.319 0.000 0.205 89 K C 2.094 178.752 176.600 0.096 0.000 1.049 89 K CA 1.143 57.501 56.287 0.117 0.000 0.936 89 K CB -0.366 32.185 32.500 0.085 0.000 0.722 89 K HN 0.203 nan 8.250 nan 0.000 0.446 90 A N 0.166 123.044 122.820 0.097 0.000 2.206 90 A HA 0.131 4.643 4.320 0.319 0.000 0.211 90 A C 1.379 179.011 177.584 0.081 0.000 1.158 90 A CA 1.018 53.104 52.037 0.083 0.000 0.761 90 A CB -0.235 18.818 19.000 0.088 0.000 0.801 90 A HN 0.432 nan 8.150 nan 0.000 0.473 91 G N -2.301 106.560 108.800 0.101 0.000 2.163 91 G HA2 0.149 4.300 3.960 0.319 0.000 0.213 91 G HA3 0.149 4.300 3.960 0.319 0.000 0.213 91 G C 0.377 175.330 174.900 0.088 0.000 0.991 91 G CA 0.122 45.274 45.100 0.087 0.000 0.653 91 G HN 1.530 nan 8.290 nan 0.000 0.518 92 A N 0.216 123.104 122.820 0.113 0.000 2.498 92 A HA 0.516 5.028 4.320 0.319 0.000 0.239 92 A C 1.191 178.867 177.584 0.153 0.000 1.068 92 A CA 0.861 52.952 52.037 0.091 0.000 0.766 92 A CB 0.301 19.308 19.000 0.013 0.000 1.003 92 A HN 0.232 nan 8.150 nan 0.000 0.497 93 D N 0.581 121.021 120.400 0.067 0.000 2.249 93 D HA 0.274 5.106 4.640 0.319 0.000 0.205 93 D C 0.682 177.011 176.300 0.048 0.000 0.962 93 D CA 1.691 55.704 54.000 0.022 0.000 0.860 93 D CB 0.301 41.108 40.800 0.011 0.000 0.955 93 D HN 0.714 nan 8.370 nan 0.000 0.505 94 A N 0.112 123.023 122.820 0.152 0.000 2.609 94 A HA 0.674 5.185 4.320 0.319 0.000 0.291 94 A C -1.589 176.118 177.584 0.206 0.000 1.096 94 A CA -0.588 51.598 52.037 0.249 0.000 0.684 94 A CB 1.827 21.011 19.000 0.306 0.000 1.282 94 A HN 0.064 nan 8.150 nan 0.000 0.412 95 I N 0.598 121.310 120.570 0.236 0.000 2.686 95 I HA 0.571 4.932 4.170 0.319 0.000 0.295 95 I C -1.451 174.698 176.117 0.055 0.000 1.114 95 I CA -1.129 60.163 61.300 -0.013 0.000 1.038 95 I CB 1.694 39.616 38.000 -0.130 0.000 1.238 95 I HN 0.622 nan 8.210 nan 0.000 0.420 96 I N 7.119 127.652 120.570 -0.062 0.000 2.331 96 I HA 0.378 4.739 4.170 0.319 0.000 0.292 96 I C -0.749 175.369 176.117 0.002 0.000 0.998 96 I CA -0.646 60.652 61.300 -0.004 0.000 1.267 96 I CB 1.518 39.465 38.000 -0.088 0.000 1.386 96 I HN 0.169 nan 8.210 nan 0.000 0.476 97 V N 5.449 125.383 119.914 0.033 0.000 2.540 97 V HA 0.316 4.627 4.120 0.319 0.000 0.302 97 V C 0.035 176.162 176.094 0.056 0.000 1.035 97 V CA -0.854 61.481 62.300 0.058 0.000 0.873 97 V CB 1.685 33.555 31.823 0.078 0.000 0.992 97 V HN 0.564 nan 8.190 nan 0.000 0.428 98 H N 2.509 121.645 119.070 0.109 0.000 2.732 98 H HA 0.165 4.915 4.556 0.324 0.000 0.351 98 H C 1.121 176.529 175.328 0.133 0.000 1.090 98 H CA 0.995 57.121 56.048 0.130 0.000 1.431 98 H CB 1.834 31.681 29.762 0.141 0.000 1.447 98 H HN 0.852 nan 8.280 nan 0.000 0.582 99 G N 2.747 111.742 108.800 0.324 0.000 2.662 99 G HA2 -0.175 3.977 3.960 0.319 0.000 0.212 99 G HA3 -0.175 3.977 3.960 0.319 0.000 0.212 99 G C 1.456 176.491 174.900 0.225 0.000 1.141 99 G CA -0.221 45.016 45.100 0.228 0.000 0.797 99 G HN 0.554 nan 8.290 nan 0.000 0.531 100 F N 2.371 122.397 119.950 0.127 0.000 2.161 100 F HA 0.002 4.632 4.527 0.172 0.000 0.300 100 F C -0.068 175.746 175.800 0.023 0.000 1.089 100 F CA 1.045 59.077 58.000 0.053 0.000 1.282 100 F CB -0.418 38.582 39.000 -0.000 0.000 1.010 100 F HN 0.128 nan 8.300 nan 0.000 0.485 101 P HA 0.185 nan 4.420 nan 0.000 0.242 101 P C 0.036 177.346 177.300 0.017 0.000 1.197 101 P CA 1.125 64.272 63.100 0.077 0.000 0.765 101 P CB -0.204 31.555 31.700 0.098 0.000 0.936 102 G N -0.914 107.890 108.800 0.006 0.000 2.592 102 G HA2 0.033 4.184 3.960 0.319 0.000 0.684 102 G HA3 0.033 4.184 3.960 0.319 0.000 0.684 102 G C 0.755 175.665 174.900 0.016 0.000 1.291 102 G CA -0.456 44.635 45.100 -0.014 0.000 0.891 102 G HN 0.114 nan 8.290 nan 0.000 0.544 103 A N -0.434 122.391 122.820 0.007 0.000 1.930 103 A HA 0.110 4.621 4.320 0.319 0.000 0.217 103 A C 2.168 179.764 177.584 0.021 0.000 1.175 103 A CA 2.541 54.588 52.037 0.018 0.000 0.627 103 A CB -0.599 18.408 19.000 0.012 0.000 0.815 103 A HN 1.421 nan 8.150 nan 0.000 0.443 104 D N -0.027 120.383 120.400 0.016 0.000 2.117 104 D HA -0.110 4.722 4.640 0.319 0.000 0.197 104 D C 1.811 178.128 176.300 0.028 0.000 0.987 104 D CA 1.723 55.734 54.000 0.019 0.000 0.829 104 D CB -0.948 39.861 40.800 0.013 0.000 0.961 104 D HN 0.288 nan 8.370 nan 0.000 0.460 105 S N -0.344 115.376 115.700 0.034 0.000 2.383 105 S HA -0.062 4.600 4.470 0.319 0.000 0.227 105 S C 2.211 176.844 174.600 0.055 0.000 1.026 105 S CA 0.797 59.025 58.200 0.047 0.000 0.981 105 S CB -0.194 63.040 63.200 0.057 0.000 0.818 105 S HN 0.204 nan 8.310 nan 0.000 0.472 106 V N 1.847 121.792 119.914 0.052 0.000 2.379 106 V HA -0.103 4.209 4.120 0.319 0.000 0.245 106 V C 2.476 178.594 176.094 0.040 0.000 1.044 106 V CA 1.716 64.046 62.300 0.050 0.000 1.036 106 V CB -0.590 31.259 31.823 0.045 0.000 0.664 106 V HN 0.284 nan 8.190 nan 0.000 0.453 107 R N 1.421 121.941 120.500 0.033 0.000 2.105 107 R HA -0.121 4.411 4.340 0.319 0.000 0.239 107 R C 2.124 178.446 176.300 0.037 0.000 1.135 107 R CA 1.928 58.046 56.100 0.029 0.000 0.967 107 R CB -1.034 29.280 30.300 0.023 0.000 0.861 107 R HN 0.436 nan 8.270 nan 0.000 0.442 108 A N -0.295 122.549 122.820 0.040 0.000 1.908 108 A HA -0.211 4.301 4.320 0.319 0.000 0.218 108 A C 2.519 180.140 177.584 0.061 0.000 1.181 108 A CA 1.799 53.864 52.037 0.046 0.000 0.627 108 A CB -1.097 17.929 19.000 0.043 0.000 0.818 108 A HN 0.573 nan 8.150 nan 0.000 0.445 109 C N -1.001 118.340 119.300 0.067 0.000 2.466 109 C HA 0.045 4.697 4.460 0.319 0.000 0.278 109 C C 2.597 177.654 174.990 0.112 0.000 1.288 109 C CA 0.755 59.829 59.018 0.094 0.000 1.722 109 C CB -1.523 26.268 27.740 0.086 0.000 2.017 109 C HN 0.624 nan 8.230 nan 0.000 0.488 110 L N 1.469 122.733 121.223 0.068 0.000 2.042 110 L HA -0.180 4.352 4.340 0.319 0.000 0.210 110 L C 2.390 179.288 176.870 0.047 0.000 1.076 110 L CA 1.396 56.263 54.840 0.045 0.000 0.749 110 L CB -0.751 41.318 42.059 0.016 0.000 0.893 110 L HN 0.415 nan 8.230 nan 0.000 0.432 111 N N -0.215 118.516 118.700 0.051 0.000 2.084 111 N HA -0.150 4.781 4.740 0.319 0.000 0.190 111 N C 1.870 177.419 175.510 0.064 0.000 1.030 111 N CA 1.419 54.496 53.050 0.045 0.000 0.849 111 N CB -0.581 37.930 38.487 0.041 0.000 1.012 111 N HN 0.120 nan 8.380 nan 0.000 0.423 112 V N 1.527 121.507 119.914 0.110 0.000 2.427 112 V HA -0.151 4.161 4.120 0.319 0.000 0.248 112 V C 2.424 178.622 176.094 0.173 0.000 1.051 112 V CA 1.658 64.057 62.300 0.165 0.000 1.048 112 V CB -1.038 30.920 31.823 0.225 0.000 0.666 112 V HN 0.289 nan 8.190 nan 0.000 0.456 113 A N -0.180 122.746 122.820 0.178 0.000 1.902 113 A HA -0.289 4.222 4.320 0.319 0.000 0.217 113 A C 2.309 179.812 177.584 -0.134 0.000 1.181 113 A CA 2.069 54.066 52.037 -0.065 0.000 0.623 113 A CB -0.513 18.492 19.000 0.009 0.000 0.818 113 A HN 0.631 nan 8.150 nan 0.000 0.443 114 E N -0.386 119.784 120.200 -0.049 0.000 2.077 114 E HA -0.246 4.295 4.350 0.319 0.000 0.193 114 E C 1.999 178.568 176.600 -0.051 0.000 0.989 114 E CA 1.311 57.679 56.400 -0.054 0.000 0.800 114 E CB -0.166 29.519 29.700 -0.026 0.000 0.746 114 E HN 0.756 nan 8.360 nan 0.000 0.452 115 E N -0.453 119.734 120.200 -0.022 0.000 2.204 115 E HA -0.149 4.392 4.350 0.319 0.000 0.194 115 E C 1.528 178.109 176.600 -0.030 0.000 0.989 115 E CA 1.056 57.450 56.400 -0.010 0.000 0.824 115 E CB 0.118 29.832 29.700 0.024 0.000 0.756 115 E HN 0.342 nan 8.360 nan 0.000 0.477 116 M N -1.128 118.427 119.600 -0.074 0.000 2.313 116 M HA 0.236 4.907 4.480 0.319 0.000 0.273 116 M C 0.673 176.859 176.300 -0.190 0.000 1.049 116 M CA 0.443 55.678 55.300 -0.107 0.000 1.004 116 M CB 1.624 34.183 32.600 -0.069 0.000 1.461 116 M HN 0.171 nan 8.290 nan 0.000 0.514 117 G N 2.621 111.306 108.800 -0.191 0.000 2.298 117 G HA2 -0.195 3.957 3.960 0.319 0.000 0.287 117 G HA3 -0.195 3.957 3.960 0.319 0.000 0.287 117 G C -0.338 174.398 174.900 -0.272 0.000 1.075 117 G CA -0.088 44.901 45.100 -0.184 0.000 0.960 117 G HN 0.351 nan 8.290 nan 0.000 0.502 118 R N -0.806 119.452 120.500 -0.403 0.000 2.922 118 R HA 0.750 5.281 4.340 0.319 0.000 0.256 118 R C -0.414 175.713 176.300 -0.289 0.000 1.138 118 R CA -0.927 54.879 56.100 -0.491 0.000 0.995 118 R CB 0.835 30.390 30.300 -1.242 0.000 1.226 118 R HN 0.269 nan 8.270 nan 0.000 0.481 119 E N 0.724 120.832 120.200 -0.154 0.000 2.212 119 E HA 0.403 4.945 4.350 0.319 0.000 0.268 119 E C -0.722 175.931 176.600 0.089 0.000 0.902 119 E CA -0.934 55.434 56.400 -0.053 0.000 0.779 119 E CB 2.752 32.422 29.700 -0.049 0.000 1.172 119 E HN 0.131 nan 8.360 nan 0.000 0.409 120 V N 3.186 123.111 119.914 0.018 0.000 2.427 120 V HA 0.348 4.660 4.120 0.319 0.000 0.286 120 V C -0.472 175.585 176.094 -0.061 0.000 1.034 120 V CA -0.490 61.855 62.300 0.074 0.000 0.893 120 V CB 0.463 32.304 31.823 0.031 0.000 0.982 120 V HN 0.486 nan 8.190 nan 0.000 0.452 121 F N 4.738 124.665 119.950 -0.039 0.000 2.427 121 F HA 0.510 5.227 4.527 0.317 0.000 0.346 121 F C -0.062 175.679 175.800 -0.097 0.000 1.120 121 F CA -0.570 57.390 58.000 -0.067 0.000 1.033 121 F CB 1.679 40.672 39.000 -0.011 0.000 1.126 121 F HN 0.301 nan 8.300 nan 0.000 0.462 122 L N 5.839 127.015 121.223 -0.078 0.000 2.260 122 L HA 0.429 4.961 4.340 0.319 0.000 0.289 122 L C -0.881 176.040 176.870 0.085 0.000 1.057 122 L CA -0.629 54.186 54.840 -0.042 0.000 0.811 122 L CB 0.656 42.608 42.059 -0.178 0.000 1.184 122 L HN 0.511 nan 8.230 nan 0.000 0.429 123 L N 5.197 126.469 121.223 0.082 0.000 2.315 123 L HA 0.349 4.880 4.340 0.319 0.000 0.283 123 L C 1.110 178.081 176.870 0.168 0.000 1.089 123 L CA 0.956 55.847 54.840 0.085 0.000 0.833 123 L CB 0.831 42.838 42.059 -0.087 0.000 1.170 123 L HN 0.918 nan 8.230 nan 0.000 0.442 124 T N 0.785 115.455 114.554 0.192 0.000 3.045 124 T HA 0.212 4.754 4.350 0.319 0.000 0.239 124 T C 0.496 175.308 174.700 0.187 0.000 1.008 124 T CA 0.075 62.299 62.100 0.207 0.000 1.143 124 T CB -0.042 68.945 68.868 0.198 0.000 0.894 124 T HN 0.557 nan 8.240 nan 0.000 0.451 125 E N 0.098 120.385 120.200 0.145 0.000 2.272 125 E HA 0.553 5.095 4.350 0.319 0.000 0.269 125 E C -1.116 175.553 176.600 0.115 0.000 0.877 125 E CA -0.746 55.725 56.400 0.119 0.000 0.755 125 E CB 1.911 31.653 29.700 0.070 0.000 1.192 125 E HN 0.294 nan 8.360 nan 0.000 0.422 126 M N 1.622 121.298 119.600 0.127 0.000 2.368 126 M HA 0.174 4.845 4.480 0.319 0.000 0.311 126 M C 1.189 177.557 176.300 0.113 0.000 1.168 126 M CA -0.216 55.185 55.300 0.169 0.000 1.044 126 M CB 1.456 34.254 32.600 0.331 0.000 1.506 126 M HN 0.681 nan 8.290 nan 0.000 0.475 127 S N -1.249 114.558 115.700 0.178 0.000 2.503 127 S HA 0.022 4.684 4.470 0.319 0.000 0.217 127 S C 0.557 175.218 174.600 0.101 0.000 0.999 127 S CA -0.214 58.050 58.200 0.107 0.000 0.914 127 S CB -0.389 62.870 63.200 0.097 0.000 0.782 127 S HN 0.769 nan 8.310 nan 0.000 0.520 128 H N 0.840 119.922 119.070 0.020 0.000 2.508 128 H HA 0.446 5.195 4.556 0.321 0.000 0.358 128 H C -2.386 172.944 175.328 0.003 0.000 1.212 128 H CA -1.898 54.158 56.048 0.013 0.000 1.356 128 H CB -0.271 29.502 29.762 0.019 0.000 1.525 128 H HN -0.092 nan 8.280 nan 0.000 0.578 129 P HA -0.098 nan 4.420 nan 0.000 0.215 129 P C 1.733 178.898 177.300 -0.226 0.000 1.153 129 P CA 2.245 65.275 63.100 -0.118 0.000 0.853 129 P CB -0.390 31.293 31.700 -0.028 0.000 0.788 130 G N 0.008 108.668 108.800 -0.234 0.000 2.479 130 G HA2 -0.225 3.927 3.960 0.319 0.000 0.220 130 G HA3 -0.225 3.927 3.960 0.319 0.000 0.220 130 G C 1.590 176.279 174.900 -0.353 0.000 1.115 130 G CA 0.728 45.713 45.100 -0.193 0.000 0.757 130 G HN 0.345 nan 8.290 nan 0.000 0.560 131 A N 0.853 123.238 122.820 -0.725 0.000 2.076 131 A HA -0.035 4.477 4.320 0.319 0.000 0.220 131 A C 2.083 179.542 177.584 -0.209 0.000 1.160 131 A CA 1.685 53.482 52.037 -0.399 0.000 0.653 131 A CB -0.286 18.498 19.000 -0.360 0.000 0.801 131 A HN 0.496 nan 8.150 nan 0.000 0.455 132 E N -0.704 119.366 120.200 -0.215 0.000 2.268 132 E HA -0.125 4.417 4.350 0.319 0.000 0.195 132 E C 1.893 178.372 176.600 -0.201 0.000 0.995 132 E CA 0.960 57.265 56.400 -0.159 0.000 0.836 132 E CB -0.228 29.390 29.700 -0.138 0.000 0.763 132 E HN 0.705 nan 8.360 nan 0.000 0.491 133 M N -0.717 118.701 119.600 -0.304 0.000 2.123 133 M HA -0.085 4.587 4.480 0.319 0.000 0.263 133 M C 1.169 177.029 176.300 -0.733 0.000 1.069 133 M CA 1.687 56.629 55.300 -0.597 0.000 1.133 133 M CB 0.065 32.182 32.600 -0.804 0.000 1.356 133 M HN 0.119 nan 8.290 nan 0.000 0.415 134 F N -1.760 118.161 119.950 -0.048 0.000 2.577 134 F HA 0.257 4.873 4.527 0.148 0.000 0.282 134 F C 1.820 177.655 175.800 0.058 0.000 0.957 134 F CA -0.267 57.734 58.000 0.001 0.000 1.168 134 F CB -0.284 38.660 39.000 -0.092 0.000 0.958 134 F HN -0.121 nan 8.300 nan 0.000 0.702 135 I N 0.509 121.137 120.570 0.096 0.000 2.202 135 I HA -0.270 4.091 4.170 0.319 0.000 0.242 135 I C 2.576 178.796 176.117 0.171 0.000 1.091 135 I CA 1.538 62.916 61.300 0.131 0.000 1.368 135 I CB -0.403 37.619 38.000 0.036 0.000 1.058 135 I HN 0.241 nan 8.210 nan 0.000 0.410 136 Q N 1.131 120.975 119.800 0.073 0.000 2.096 136 Q HA -0.199 4.332 4.340 0.319 0.000 0.204 136 Q C 2.163 178.208 176.000 0.074 0.000 0.982 136 Q CA 2.007 57.840 55.803 0.050 0.000 0.850 136 Q CB -0.319 28.414 28.738 -0.008 0.000 0.901 136 Q HN 0.557 nan 8.270 nan 0.000 0.422 137 G N -0.498 108.357 108.800 0.092 0.000 2.509 137 G HA2 -0.085 4.067 3.960 0.319 0.000 0.218 137 G HA3 -0.085 4.067 3.960 0.319 0.000 0.218 137 G C 1.171 176.138 174.900 0.112 0.000 1.124 137 G CA 0.638 45.792 45.100 0.089 0.000 0.776 137 G HN 0.461 nan 8.290 nan 0.000 0.547 138 A N 0.174 123.100 122.820 0.176 0.000 2.220 138 A HA 0.680 5.191 4.320 0.319 0.000 0.211 138 A C 2.485 180.146 177.584 0.129 0.000 1.176 138 A CA 1.206 53.333 52.037 0.151 0.000 0.834 138 A CB -0.111 19.019 19.000 0.216 0.000 0.868 138 A HN 0.456 nan 8.150 nan 0.000 0.488 139 A N 0.720 123.620 122.820 0.134 0.000 1.902 139 A HA -0.158 4.354 4.320 0.319 0.000 0.217 139 A C 1.669 179.300 177.584 0.077 0.000 1.181 139 A CA 1.930 54.039 52.037 0.120 0.000 0.623 139 A CB -0.473 18.587 19.000 0.100 0.000 0.818 139 A HN 0.389 nan 8.150 nan 0.000 0.443 140 D N -0.699 119.729 120.400 0.046 0.000 2.117 140 D HA -0.140 4.691 4.640 0.319 0.000 0.197 140 D C 1.898 178.214 176.300 0.027 0.000 0.987 140 D CA 1.484 55.496 54.000 0.020 0.000 0.829 140 D CB -0.299 40.504 40.800 0.004 0.000 0.961 140 D HN 0.721 nan 8.370 nan 0.000 0.460 141 E N 0.084 120.303 120.200 0.033 0.000 2.106 141 E HA -0.116 4.425 4.350 0.319 0.000 0.192 141 E C 2.149 178.774 176.600 0.042 0.000 0.984 141 E CA 0.498 56.914 56.400 0.026 0.000 0.806 141 E CB -0.034 29.673 29.700 0.012 0.000 0.750 141 E HN 0.246 nan 8.360 nan 0.000 0.458 142 I N 0.897 121.507 120.570 0.067 0.000 2.226 142 I HA -0.261 4.101 4.170 0.319 0.000 0.245 142 I C 2.558 178.753 176.117 0.131 0.000 1.100 142 I CA 0.998 62.358 61.300 0.099 0.000 1.374 142 I CB -0.338 37.751 38.000 0.147 0.000 1.057 142 I HN 0.181 nan 8.210 nan 0.000 0.413 143 A N 0.932 123.822 122.820 0.117 0.000 1.902 143 A HA -0.193 4.318 4.320 0.319 0.000 0.217 143 A C 2.398 180.036 177.584 0.090 0.000 1.181 143 A CA 1.412 53.518 52.037 0.116 0.000 0.623 143 A CB -0.545 18.454 19.000 -0.002 0.000 0.818 143 A HN 0.314 nan 8.150 nan 0.000 0.443 144 R N -1.210 119.319 120.500 0.049 0.000 2.096 144 R HA -0.100 4.432 4.340 0.319 0.000 0.235 144 R C 2.321 178.658 176.300 0.061 0.000 1.127 144 R CA 1.515 57.638 56.100 0.038 0.000 0.968 144 R CB -0.446 29.866 30.300 0.019 0.000 0.861 144 R HN 0.712 nan 8.270 nan 0.000 0.440 145 M N 0.346 119.987 119.600 0.069 0.000 2.117 145 M HA -0.114 4.558 4.480 0.319 0.000 0.262 145 M C 2.082 178.439 176.300 0.094 0.000 1.065 145 M CA 2.171 57.511 55.300 0.066 0.000 1.114 145 M CB -0.409 32.224 32.600 0.055 0.000 1.361 145 M HN 0.234 nan 8.290 nan 0.000 0.408 146 G N -0.132 108.763 108.800 0.158 0.000 2.476 146 G HA2 -0.207 3.945 3.960 0.319 0.000 0.218 146 G HA3 -0.207 3.945 3.960 0.319 0.000 0.218 146 G C 1.325 176.349 174.900 0.207 0.000 1.164 146 G CA 1.249 46.473 45.100 0.206 0.000 0.768 146 G HN 0.421 nan 8.290 nan 0.000 0.560 147 V N 1.376 121.412 119.914 0.202 0.000 2.295 147 V HA -0.167 4.145 4.120 0.319 0.000 0.246 147 V C 2.576 178.719 176.094 0.081 0.000 1.049 147 V CA 2.183 64.564 62.300 0.135 0.000 1.024 147 V CB -0.481 31.383 31.823 0.069 0.000 0.648 147 V HN 0.268 nan 8.190 nan 0.000 0.447 148 D N 0.126 120.564 120.400 0.063 0.000 2.149 148 D HA -0.127 4.705 4.640 0.319 0.000 0.198 148 D C 1.919 178.241 176.300 0.037 0.000 0.990 148 D CA 1.249 55.274 54.000 0.041 0.000 0.839 148 D CB -0.172 40.647 40.800 0.032 0.000 0.948 148 D HN 0.364 nan 8.370 nan 0.000 0.460 149 L N -0.790 120.459 121.223 0.043 0.000 2.554 149 L HA 0.148 4.679 4.340 0.319 0.000 0.226 149 L C 1.462 178.344 176.870 0.021 0.000 1.137 149 L CA 0.420 55.277 54.840 0.028 0.000 0.863 149 L CB -0.012 42.062 42.059 0.024 0.000 0.985 149 L HN 0.126 nan 8.230 nan 0.000 0.451 150 G N 0.103 108.923 108.800 0.034 0.000 2.136 150 G HA2 -0.247 3.905 3.960 0.319 0.000 0.242 150 G HA3 -0.247 3.905 3.960 0.319 0.000 0.242 150 G C 0.268 175.171 174.900 0.006 0.000 0.989 150 G CA 0.032 45.147 45.100 0.024 0.000 0.682 150 G HN 0.090 nan 8.290 nan 0.000 0.522 151 V N 0.240 120.152 119.914 -0.004 0.000 2.599 151 V HA 0.212 4.524 4.120 0.319 0.000 0.300 151 V C 1.444 177.501 176.094 -0.061 0.000 1.034 151 V CA 1.381 63.607 62.300 -0.124 0.000 1.115 151 V CB 1.353 33.008 31.823 -0.279 0.000 0.934 151 V HN 0.442 nan 8.190 nan 0.000 0.485 152 K N 2.490 122.807 120.400 -0.139 0.000 2.373 152 K HA 0.263 4.775 4.320 0.319 0.000 0.200 152 K C -0.014 176.571 176.600 -0.026 0.000 1.054 152 K CA -0.030 56.258 56.287 0.002 0.000 1.065 152 K CB 0.439 32.919 32.500 -0.034 0.000 0.886 152 K HN 0.607 nan 8.250 nan 0.000 0.546 153 N N 0.478 118.945 118.700 -0.389 0.000 2.296 153 N HA 0.306 5.238 4.740 0.319 0.000 0.294 153 N C -1.371 173.822 175.510 -0.528 0.000 1.033 153 N CA -0.362 52.406 53.050 -0.469 0.000 0.839 153 N CB 1.547 39.264 38.487 -1.283 0.000 1.395 153 N HN -0.079 nan 8.380 nan 0.000 0.479 154 Y N -0.496 119.821 120.300 0.029 0.000 2.581 154 Y HA 0.558 5.297 4.550 0.315 0.000 0.345 154 Y C -0.245 175.781 175.900 0.210 0.000 1.036 154 Y CA -0.999 57.172 58.100 0.119 0.000 1.042 154 Y CB 1.983 40.477 38.460 0.058 0.000 1.289 154 Y HN 0.078 nan 8.280 nan 0.000 0.471 155 V N 1.365 121.468 119.914 0.316 0.000 2.531 155 V HA 0.925 5.237 4.120 0.319 0.000 0.301 155 V C -0.134 176.052 176.094 0.154 0.000 1.034 155 V CA -0.530 61.891 62.300 0.202 0.000 0.865 155 V CB 1.364 33.269 31.823 0.137 0.000 0.995 155 V HN 0.949 nan 8.190 nan 0.000 0.424 156 G N 4.165 113.030 108.800 0.108 0.000 2.708 156 G HA2 0.802 4.954 3.960 0.319 0.000 0.289 156 G HA3 0.802 4.954 3.960 0.319 0.000 0.289 156 G C -3.366 171.569 174.900 0.058 0.000 1.416 156 G CA -1.453 43.694 45.100 0.079 0.000 0.829 156 G HN 0.476 nan 8.290 nan 0.000 0.480 157 P HA 0.213 nan 4.420 nan 0.000 0.293 157 P C 0.631 177.954 177.300 0.039 0.000 1.313 157 P CA -0.128 62.998 63.100 0.043 0.000 0.787 157 P CB 2.112 33.832 31.700 0.035 0.000 0.910 158 S N 3.024 118.750 115.700 0.043 0.000 2.419 158 S HA -0.115 4.546 4.470 0.319 0.000 0.233 158 S C 1.598 176.222 174.600 0.040 0.000 1.016 158 S CA 2.138 60.366 58.200 0.047 0.000 0.974 158 S CB -0.950 62.272 63.200 0.036 0.000 0.786 158 S HN 0.617 nan 8.310 nan 0.000 0.492 159 T N -0.663 113.910 114.554 0.030 0.000 3.072 159 T HA 0.157 4.699 4.350 0.319 0.000 0.266 159 T C 0.757 175.465 174.700 0.013 0.000 1.127 159 T CA 0.206 62.318 62.100 0.021 0.000 1.107 159 T CB -0.243 68.636 68.868 0.020 0.000 0.910 159 T HN 0.339 nan 8.240 nan 0.000 0.513 160 R N 1.118 121.624 120.500 0.010 0.000 2.547 160 R HA 0.282 4.814 4.340 0.319 0.000 0.280 160 R C -2.549 173.742 176.300 -0.015 0.000 1.630 160 R CA -1.784 54.312 56.100 -0.007 0.000 1.470 160 R CB 1.405 31.692 30.300 -0.022 0.000 1.178 160 R HN 0.121 nan 8.270 nan 0.000 0.591 161 P HA -0.246 nan 4.420 nan 0.000 0.218 161 P C 1.311 178.522 177.300 -0.147 0.000 1.148 161 P CA 1.161 64.281 63.100 0.034 0.000 0.822 161 P CB 0.332 32.130 31.700 0.163 0.000 0.784 162 E N 0.150 120.284 120.200 -0.110 0.000 2.150 162 E HA -0.186 4.356 4.350 0.319 0.000 0.193 162 E C 1.714 178.198 176.600 -0.194 0.000 0.985 162 E CA 1.188 57.490 56.400 -0.164 0.000 0.814 162 E CB -0.609 29.041 29.700 -0.083 0.000 0.752 162 E HN 0.149 nan 8.360 nan 0.000 0.466 163 R N 0.332 120.751 120.500 -0.136 0.000 2.093 163 R HA 0.046 4.577 4.340 0.319 0.000 0.224 163 R C 2.511 178.724 176.300 -0.146 0.000 1.101 163 R CA 0.643 56.675 56.100 -0.113 0.000 0.979 163 R CB -1.030 29.234 30.300 -0.060 0.000 0.877 163 R HN 0.245 nan 8.270 nan 0.000 0.441 164 L N 0.955 122.080 121.223 -0.164 0.000 2.046 164 L HA -0.103 4.429 4.340 0.319 0.000 0.208 164 L C 2.406 179.061 176.870 -0.358 0.000 1.077 164 L CA 1.822 56.563 54.840 -0.165 0.000 0.747 164 L CB -0.755 41.275 42.059 -0.049 0.000 0.896 164 L HN 0.097 nan 8.230 nan 0.000 0.432 165 S N -0.915 114.328 115.700 -0.762 0.000 2.368 165 S HA -0.251 4.410 4.470 0.319 0.000 0.225 165 S C 2.276 176.630 174.600 -0.411 0.000 1.030 165 S CA 1.370 58.970 58.200 -1.001 0.000 0.999 165 S CB -0.342 62.047 63.200 -1.352 0.000 0.844 165 S HN 0.493 nan 8.310 nan 0.000 0.459 166 R N 0.862 121.188 120.500 -0.290 0.000 2.081 166 R HA 0.012 4.544 4.340 0.319 0.000 0.235 166 R C 2.179 178.395 176.300 -0.141 0.000 1.131 166 R CA 1.648 57.646 56.100 -0.170 0.000 0.960 166 R CB -1.155 29.071 30.300 -0.124 0.000 0.856 166 R HN 0.485 nan 8.270 nan 0.000 0.436 167 L N 0.618 121.756 121.223 -0.141 0.000 2.017 167 L HA -0.092 4.439 4.340 0.319 0.000 0.208 167 L C 2.275 179.050 176.870 -0.159 0.000 1.073 167 L CA 2.121 56.884 54.840 -0.129 0.000 0.745 167 L CB -0.765 41.242 42.059 -0.087 0.000 0.894 167 L HN 0.170 nan 8.230 nan 0.000 0.432 168 R N 0.290 120.711 120.500 -0.132 0.000 2.091 168 R HA -0.178 4.354 4.340 0.319 0.000 0.238 168 R C 2.100 178.348 176.300 -0.088 0.000 1.136 168 R CA 2.040 58.086 56.100 -0.089 0.000 0.959 168 R CB -0.608 29.691 30.300 -0.001 0.000 0.856 168 R HN 0.610 nan 8.270 nan 0.000 0.437 169 E N -0.230 119.915 120.200 -0.092 0.000 2.051 169 E HA -0.179 4.362 4.350 0.319 0.000 0.192 169 E C 2.045 178.598 176.600 -0.079 0.000 0.991 169 E CA 1.733 58.091 56.400 -0.069 0.000 0.799 169 E CB -0.205 29.453 29.700 -0.070 0.000 0.748 169 E HN 0.391 nan 8.360 nan 0.000 0.449 170 I N 1.309 121.816 120.570 -0.105 0.000 2.202 170 I HA -0.236 4.125 4.170 0.319 0.000 0.242 170 I C 2.598 178.632 176.117 -0.138 0.000 1.091 170 I CA 1.044 62.280 61.300 -0.107 0.000 1.368 170 I CB -0.317 37.617 38.000 -0.110 0.000 1.058 170 I HN 0.197 nan 8.210 nan 0.000 0.410 171 I N -1.195 119.239 120.570 -0.226 0.000 3.059 171 I HA 0.315 4.677 4.170 0.319 0.000 0.270 171 I C 1.084 177.122 176.117 -0.133 0.000 1.238 171 I CA 0.471 61.598 61.300 -0.289 0.000 1.478 171 I CB -0.732 36.867 38.000 -0.669 0.000 1.097 171 I HN 0.253 nan 8.210 nan 0.000 0.455 172 G N 1.608 110.354 108.800 -0.089 0.000 2.781 172 G HA2 -0.204 3.948 3.960 0.319 0.000 0.683 172 G HA3 -0.204 3.948 3.960 0.319 0.000 0.683 172 G C 0.030 174.923 174.900 -0.011 0.000 1.390 172 G CA -0.021 45.058 45.100 -0.034 0.000 0.850 172 G HN 0.305 nan 8.290 nan 0.000 0.557 173 Q N -0.368 119.438 119.800 0.011 0.000 2.297 173 Q HA -0.030 4.502 4.340 0.319 0.000 0.204 173 Q C 1.822 177.850 176.000 0.048 0.000 0.962 173 Q CA 1.635 57.456 55.803 0.029 0.000 0.879 173 Q CB 0.019 28.775 28.738 0.030 0.000 0.947 173 Q HN 0.649 nan 8.270 nan 0.000 0.462 174 D N 0.553 120.980 120.400 0.046 0.000 2.194 174 D HA -0.005 4.827 4.640 0.319 0.000 0.204 174 D C 0.414 176.773 176.300 0.098 0.000 0.964 174 D CA 0.363 54.401 54.000 0.063 0.000 0.846 174 D CB 0.146 40.974 40.800 0.046 0.000 0.962 174 D HN -0.027 nan 8.370 nan 0.000 0.490 175 S N 0.077 115.837 115.700 0.099 0.000 2.584 175 S HA 0.155 4.817 4.470 0.319 0.000 0.270 175 S C -0.105 174.628 174.600 0.223 0.000 1.346 175 S CA -0.467 57.834 58.200 0.168 0.000 1.018 175 S CB 0.627 63.917 63.200 0.150 0.000 0.899 175 S HN 0.075 nan 8.310 nan 0.000 0.542 176 F N 2.276 122.285 119.950 0.098 0.000 2.420 176 F HA 0.632 5.351 4.527 0.320 0.000 0.342 176 F C -0.733 175.170 175.800 0.171 0.000 1.113 176 F CA -1.047 57.009 58.000 0.092 0.000 1.059 176 F CB 0.882 39.897 39.000 0.025 0.000 1.128 176 F HN 0.327 nan 8.300 nan 0.000 0.475 177 L N 8.657 129.683 121.223 -0.329 0.000 2.406 177 L HA 0.620 5.152 4.340 0.319 0.000 0.272 177 L C -1.158 175.564 176.870 -0.246 0.000 0.980 177 L CA -0.676 54.096 54.840 -0.114 0.000 0.831 177 L CB 1.385 43.425 42.059 -0.033 0.000 1.253 177 L HN 0.578 nan 8.230 nan 0.000 0.406 178 I N 0.899 121.452 120.570 -0.029 0.000 2.797 178 I HA 0.855 5.217 4.170 0.319 0.000 0.307 178 I C -0.680 175.449 176.117 0.020 0.000 1.033 178 I CA -0.589 60.690 61.300 -0.035 0.000 1.071 178 I CB 2.230 40.240 38.000 0.016 0.000 1.255 178 I HN 0.622 nan 8.210 nan 0.000 0.445 179 S N 5.152 120.855 115.700 0.005 0.000 2.720 179 S HA 0.636 5.298 4.470 0.319 0.000 0.278 179 S C -2.874 171.736 174.600 0.016 0.000 1.172 179 S CA -0.976 57.238 58.200 0.024 0.000 1.019 179 S CB 1.767 64.987 63.200 0.034 0.000 1.049 179 S HN 0.659 nan 8.310 nan 0.000 0.483 180 P HA 0.622 nan 4.420 nan 0.000 0.283 180 P C 0.517 177.834 177.300 0.027 0.000 1.278 180 P CA 0.096 63.207 63.100 0.018 0.000 0.834 180 P CB 1.162 32.873 31.700 0.018 0.000 1.150 181 G N -1.413 107.400 108.800 0.022 0.000 2.148 181 G HA2 -0.137 4.014 3.960 0.319 0.000 0.203 181 G HA3 -0.137 4.014 3.960 0.319 0.000 0.203 181 G C -0.315 174.591 174.900 0.010 0.000 0.993 181 G CA -0.261 44.852 45.100 0.023 0.000 0.661 181 G HN 0.483 nan 8.290 nan 0.000 0.518 182 V N 0.738 120.653 119.914 0.002 0.000 2.498 182 V HA 0.665 4.976 4.120 0.319 0.000 0.279 182 V C 1.564 177.645 176.094 -0.022 0.000 1.048 182 V CA 1.352 63.648 62.300 -0.007 0.000 0.967 182 V CB 0.619 32.437 31.823 -0.009 0.000 0.988 182 V HN 1.963 nan 8.190 nan 0.000 0.473 183 G N 4.904 113.689 108.800 -0.025 0.000 3.226 183 G HA2 -0.209 3.943 3.960 0.319 0.000 0.270 183 G HA3 -0.209 3.943 3.960 0.319 0.000 0.270 183 G C 1.170 176.047 174.900 -0.037 0.000 1.592 183 G CA 0.354 45.431 45.100 -0.038 0.000 1.055 183 G HN 1.339 nan 8.290 nan 0.000 0.582 184 A N -0.116 122.673 122.820 -0.051 0.000 1.917 184 A HA -0.063 4.449 4.320 0.319 0.000 0.219 184 A C 2.222 179.792 177.584 -0.022 0.000 1.182 184 A CA 2.659 54.668 52.037 -0.047 0.000 0.633 184 A CB -0.579 18.381 19.000 -0.067 0.000 0.819 184 A HN 0.781 nan 8.150 nan 0.000 0.448 185 Q N -2.229 117.564 119.800 -0.011 0.000 2.403 185 Q HA 0.280 4.811 4.340 0.319 0.000 0.203 185 Q C 1.195 177.198 176.000 0.005 0.000 0.932 185 Q CA 0.437 56.244 55.803 0.006 0.000 0.945 185 Q CB 0.249 29.000 28.738 0.022 0.000 1.045 185 Q HN 0.913 nan 8.270 nan 0.000 0.511 186 G N 0.073 108.871 108.800 -0.002 0.000 2.218 186 G HA2 -0.201 3.951 3.960 0.319 0.000 0.216 186 G HA3 -0.201 3.951 3.960 0.319 0.000 0.216 186 G C 0.392 175.293 174.900 0.002 0.000 0.994 186 G CA -0.492 44.607 45.100 -0.002 0.000 0.637 186 G HN 0.503 nan 8.290 nan 0.000 0.505 187 G N 0.100 108.903 108.800 0.005 0.000 2.491 187 G HA2 0.442 4.594 3.960 0.319 0.000 0.242 187 G HA3 0.442 4.594 3.960 0.319 0.000 0.242 187 G C -0.410 174.492 174.900 0.003 0.000 1.266 187 G CA 0.676 45.782 45.100 0.011 0.000 0.844 187 G HN 0.433 nan 8.290 nan 0.000 0.571 188 D N 1.536 121.940 120.400 0.006 0.000 2.198 188 D HA 0.383 5.215 4.640 0.319 0.000 0.245 188 D C -1.313 174.982 176.300 -0.008 0.000 1.079 188 D CA -1.756 52.242 54.000 -0.004 0.000 0.854 188 D CB 2.061 42.859 40.800 -0.002 0.000 1.148 188 D HN 0.016 nan 8.370 nan 0.000 0.456 189 P HA -0.055 nan 4.420 nan 0.000 0.214 189 P C 1.268 178.551 177.300 -0.030 0.000 1.163 189 P CA 1.228 64.314 63.100 -0.023 0.000 0.883 189 P CB 0.116 31.798 31.700 -0.030 0.000 0.788 190 G N -0.120 108.659 108.800 -0.035 0.000 2.404 190 G HA2 -0.212 3.939 3.960 0.319 0.000 0.215 190 G HA3 -0.212 3.939 3.960 0.319 0.000 0.215 190 G C 1.526 176.382 174.900 -0.072 0.000 1.174 190 G CA 0.519 45.589 45.100 -0.050 0.000 0.780 190 G HN 0.186 nan 8.290 nan 0.000 0.537 191 E N 0.549 120.717 120.200 -0.053 0.000 2.110 191 E HA -0.096 4.445 4.350 0.319 0.000 0.193 191 E C 2.767 179.329 176.600 -0.063 0.000 0.988 191 E CA 1.322 57.684 56.400 -0.063 0.000 0.804 191 E CB -0.683 29.019 29.700 0.004 0.000 0.745 191 E HN 0.327 nan 8.360 nan 0.000 0.458 192 T N 1.779 116.329 114.554 -0.006 0.000 2.759 192 T HA -0.099 4.442 4.350 0.319 0.000 0.269 192 T C 1.924 176.615 174.700 -0.016 0.000 1.042 192 T CA 0.787 62.910 62.100 0.038 0.000 1.140 192 T CB -0.130 68.755 68.868 0.028 0.000 0.864 192 T HN 0.124 nan 8.240 nan 0.000 0.455 193 L N 0.395 121.573 121.223 -0.076 0.000 2.610 193 L HA 0.132 4.664 4.340 0.319 0.000 0.232 193 L C 2.511 179.265 176.870 -0.193 0.000 1.149 193 L CA 0.357 55.139 54.840 -0.096 0.000 0.872 193 L CB -0.363 41.655 42.059 -0.069 0.000 0.992 193 L HN 0.159 nan 8.230 nan 0.000 0.447 194 R N -0.454 119.821 120.500 -0.375 0.000 2.152 194 R HA -0.111 4.421 4.340 0.319 0.000 0.232 194 R C 1.345 177.222 176.300 -0.704 0.000 1.117 194 R CA 1.430 57.121 56.100 -0.681 0.000 0.981 194 R CB -0.013 29.564 30.300 -1.205 0.000 0.870 194 R HN 0.288 nan 8.270 nan 0.000 0.451 195 F N -1.258 118.675 119.950 -0.028 0.000 2.640 195 F HA 0.370 5.092 4.527 0.324 0.000 0.285 195 F C 0.839 176.609 175.800 -0.051 0.000 1.031 195 F CA -0.633 57.346 58.000 -0.035 0.000 1.240 195 F CB -0.231 38.751 39.000 -0.031 0.000 1.011 195 F HN -0.184 nan 8.300 nan 0.000 0.656 196 A N 0.720 123.600 122.820 0.100 0.000 2.316 196 A HA 0.288 4.800 4.320 0.319 0.000 0.284 196 A C 0.867 178.405 177.584 -0.077 0.000 1.115 196 A CA -0.323 51.711 52.037 -0.005 0.000 0.812 196 A CB 0.190 19.187 19.000 -0.005 0.000 1.064 196 A HN 0.260 nan 8.150 nan 0.000 0.489 197 D N 0.611 120.898 120.400 -0.189 0.000 2.144 197 D HA 0.112 4.944 4.640 0.319 0.000 0.200 197 D C 0.748 176.973 176.300 -0.125 0.000 0.978 197 D CA 1.994 55.876 54.000 -0.197 0.000 0.833 197 D CB 0.195 40.719 40.800 -0.459 0.000 0.961 197 D HN 0.676 nan 8.370 nan 0.000 0.470 198 A N 0.687 123.409 122.820 -0.165 0.000 2.572 198 A HA 0.452 4.964 4.320 0.319 0.000 0.295 198 A C -0.976 176.585 177.584 -0.038 0.000 1.072 198 A CA -0.794 51.216 52.037 -0.045 0.000 0.691 198 A CB 1.754 20.779 19.000 0.042 0.000 1.291 198 A HN 0.035 nan 8.150 nan 0.000 0.404 199 E N 1.253 121.447 120.200 -0.009 0.000 2.221 199 E HA 0.733 5.274 4.350 0.319 0.000 0.268 199 E C -1.276 175.324 176.600 -0.001 0.000 0.933 199 E CA -0.699 55.697 56.400 -0.006 0.000 0.809 199 E CB 1.747 31.444 29.700 -0.005 0.000 1.190 199 E HN 0.480 nan 8.360 nan 0.000 0.406 200 I N 2.001 122.569 120.570 -0.003 0.000 2.359 200 I HA 0.290 4.652 4.170 0.319 0.000 0.294 200 I C -0.870 175.248 176.117 0.001 0.000 0.987 200 I CA -1.072 60.226 61.300 -0.003 0.000 1.225 200 I CB 1.761 39.754 38.000 -0.012 0.000 1.366 200 I HN 0.334 nan 8.210 nan 0.000 0.466 201 V N 5.546 125.464 119.914 0.007 0.000 2.525 201 V HA 0.522 4.834 4.120 0.319 0.000 0.299 201 V C 0.473 176.581 176.094 0.022 0.000 1.034 201 V CA -0.314 61.985 62.300 -0.003 0.000 0.863 201 V CB 1.379 33.191 31.823 -0.018 0.000 0.999 201 V HN 0.970 nan 8.190 nan 0.000 0.423 202 G N 3.274 112.076 108.800 0.003 0.000 2.529 202 G HA2 0.113 4.264 3.960 0.319 0.000 0.220 202 G HA3 0.113 4.264 3.960 0.319 0.000 0.220 202 G C 1.077 175.731 174.900 -0.409 0.000 1.976 202 G CA -0.116 45.013 45.100 0.048 0.000 0.789 202 G HN 0.548 nan 8.290 nan 0.000 0.695 203 R N 0.589 120.700 120.500 -0.648 0.000 2.105 203 R HA -0.033 4.499 4.340 0.319 0.000 0.239 203 R C 2.830 178.845 176.300 -0.475 0.000 1.135 203 R CA 1.468 57.028 56.100 -0.899 0.000 0.967 203 R CB -0.321 29.690 30.300 -0.481 0.000 0.861 203 R HN 0.287 nan 8.270 nan 0.000 0.442 204 S N 0.380 115.920 115.700 -0.266 0.000 2.440 204 S HA -0.075 4.587 4.470 0.319 0.000 0.238 204 S C 1.759 176.275 174.600 -0.139 0.000 1.010 204 S CA 0.971 59.075 58.200 -0.161 0.000 0.972 204 S CB -0.053 63.083 63.200 -0.107 0.000 0.774 204 S HN 0.250 nan 8.310 nan 0.000 0.501 205 I N -0.155 120.327 120.570 -0.147 0.000 2.681 205 I HA -0.022 4.340 4.170 0.319 0.000 0.247 205 I C 2.141 178.243 176.117 -0.025 0.000 1.091 205 I CA 0.616 61.877 61.300 -0.066 0.000 1.442 205 I CB -0.402 37.592 38.000 -0.009 0.000 1.219 205 I HN 0.365 nan 8.210 nan 0.000 0.451 206 Y N 0.117 120.417 120.300 0.000 0.000 2.571 206 Y HA 0.099 4.840 4.550 0.318 0.000 0.294 206 Y C 1.667 177.573 175.900 0.010 0.000 1.141 206 Y CA 0.566 58.672 58.100 0.010 0.000 1.308 206 Y CB -0.473 37.998 38.460 0.019 0.000 1.002 206 Y HN 0.037 nan 8.280 nan 0.000 0.551 207 L N 0.691 121.844 121.223 -0.117 0.000 2.640 207 L HA 0.513 5.045 4.340 0.319 0.000 0.230 207 L C 1.208 178.060 176.870 -0.031 0.000 1.123 207 L CA -0.642 54.176 54.840 -0.037 0.000 0.900 207 L CB -0.800 41.177 42.059 -0.137 0.000 1.146 207 L HN 0.304 nan 8.230 nan 0.000 0.484 208 A N -0.668 122.128 122.820 -0.041 0.000 2.466 208 A HA 0.057 4.569 4.320 0.319 0.000 0.238 208 A C 1.215 178.798 177.584 -0.002 0.000 1.074 208 A CA -0.011 52.009 52.037 -0.029 0.000 0.774 208 A CB 0.104 19.083 19.000 -0.035 0.000 1.015 208 A HN 0.306 nan 8.150 nan 0.000 0.498 209 D N 0.174 120.571 120.400 -0.005 0.000 2.133 209 D HA -0.128 4.704 4.640 0.319 0.000 0.195 209 D C 0.281 176.588 176.300 0.011 0.000 0.997 209 D CA 1.763 55.766 54.000 0.005 0.000 0.840 209 D CB 0.097 40.897 40.800 0.000 0.000 0.947 209 D HN 0.563 nan 8.370 nan 0.000 0.452 210 N N -0.433 118.271 118.700 0.006 0.000 2.664 210 N HA 0.144 5.075 4.740 0.319 0.000 0.257 210 N C -2.296 173.220 175.510 0.009 0.000 1.108 210 N CA -1.869 51.188 53.050 0.013 0.000 0.822 210 N CB 1.918 40.411 38.487 0.010 0.000 1.199 210 N HN -0.289 nan 8.380 nan 0.000 0.529 211 P HA -0.086 nan 4.420 nan 0.000 0.216 211 P C 0.972 178.281 177.300 0.016 0.000 1.150 211 P CA 1.302 64.415 63.100 0.022 0.000 0.837 211 P CB 0.329 32.061 31.700 0.053 0.000 0.786 212 A N -0.029 122.821 122.820 0.051 0.000 1.902 212 A HA -0.100 4.412 4.320 0.319 0.000 0.217 212 A C 2.320 179.895 177.584 -0.016 0.000 1.181 212 A CA 2.080 54.180 52.037 0.106 0.000 0.623 212 A CB -1.556 17.551 19.000 0.179 0.000 0.818 212 A HN 0.203 nan 8.150 nan 0.000 0.443 213 A N -0.339 122.472 122.820 -0.015 0.000 1.969 213 A HA 0.251 4.762 4.320 0.319 0.000 0.218 213 A C 2.445 179.966 177.584 -0.104 0.000 1.169 213 A CA 1.786 53.792 52.037 -0.052 0.000 0.635 213 A CB -0.835 18.153 19.000 -0.019 0.000 0.810 213 A HN 0.960 nan 8.150 nan 0.000 0.445 214 A N 0.054 122.821 122.820 -0.089 0.000 1.873 214 A HA 0.181 4.693 4.320 0.319 0.000 0.215 214 A C 2.511 180.003 177.584 -0.154 0.000 1.186 214 A CA 1.993 53.971 52.037 -0.098 0.000 0.616 214 A CB -1.042 17.915 19.000 -0.071 0.000 0.823 214 A HN 1.005 nan 8.150 nan 0.000 0.442 215 A N -0.098 122.598 122.820 -0.205 0.000 1.902 215 A HA 0.143 4.654 4.320 0.319 0.000 0.217 215 A C 2.510 179.796 177.584 -0.497 0.000 1.181 215 A CA 2.173 54.026 52.037 -0.308 0.000 0.623 215 A CB -1.049 17.767 19.000 -0.306 0.000 0.818 215 A HN 1.080 nan 8.150 nan 0.000 0.443 216 A N -0.514 121.908 122.820 -0.662 0.000 1.933 216 A HA 0.108 4.620 4.320 0.319 0.000 0.218 216 A C 2.401 179.835 177.584 -0.250 0.000 1.175 216 A CA 1.963 53.661 52.037 -0.565 0.000 0.628 216 A CB -1.356 17.424 19.000 -0.365 0.000 0.814 216 A HN 0.730 nan 8.150 nan 0.000 0.444 217 G N -0.049 108.641 108.800 -0.183 0.000 2.418 217 G HA2 -0.170 3.982 3.960 0.319 0.000 0.217 217 G HA3 -0.170 3.982 3.960 0.319 0.000 0.217 217 G C 1.530 176.370 174.900 -0.099 0.000 1.158 217 G CA 1.081 46.115 45.100 -0.110 0.000 0.771 217 G HN 0.473 nan 8.290 nan 0.000 0.545 218 I N 0.520 121.020 120.570 -0.116 0.000 2.179 218 I HA -0.149 4.212 4.170 0.319 0.000 0.242 218 I C 2.642 178.713 176.117 -0.077 0.000 1.088 218 I CA 0.916 62.163 61.300 -0.088 0.000 1.357 218 I CB -0.173 37.775 38.000 -0.088 0.000 1.051 218 I HN 0.147 nan 8.210 nan 0.000 0.409 219 I N 0.449 120.959 120.570 -0.101 0.000 2.315 219 I HA -0.266 4.095 4.170 0.319 0.000 0.248 219 I C 2.564 178.656 176.117 -0.041 0.000 1.117 219 I CA 1.197 62.460 61.300 -0.062 0.000 1.404 219 I CB -0.327 37.637 38.000 -0.061 0.000 1.071 219 I HN 0.227 nan 8.210 nan 0.000 0.419 220 E N 1.368 121.537 120.200 -0.053 0.000 2.118 220 E HA -0.239 4.303 4.350 0.319 0.000 0.195 220 E C 2.184 178.766 176.600 -0.029 0.000 0.992 220 E CA 1.909 58.289 56.400 -0.033 0.000 0.804 220 E CB -0.192 29.486 29.700 -0.036 0.000 0.741 220 E HN 0.478 nan 8.360 nan 0.000 0.458 221 S N 0.078 115.756 115.700 -0.037 0.000 2.481 221 S HA -0.106 4.556 4.470 0.319 0.000 0.231 221 S C 1.731 176.313 174.600 -0.029 0.000 0.996 221 S CA 0.813 58.994 58.200 -0.032 0.000 0.942 221 S CB -0.648 62.531 63.200 -0.036 0.000 0.768 221 S HN 0.539 nan 8.310 nan 0.000 0.520 222 I N -3.331 117.222 120.570 -0.029 0.000 3.936 222 I HA 0.469 4.831 4.170 0.319 0.000 0.330 222 I C 1.634 177.740 176.117 -0.018 0.000 1.509 222 I CA -0.597 60.687 61.300 -0.026 0.000 1.126 222 I CB 0.170 38.154 38.000 -0.027 0.000 1.115 222 I HN -0.060 nan 8.210 nan 0.000 0.424 223 K N 3.092 123.484 120.400 -0.014 0.000 2.059 223 K HA -0.226 4.286 4.320 0.319 0.000 0.212 223 K C 1.150 177.748 176.600 -0.004 0.000 1.050 223 K CA 2.542 58.826 56.287 -0.005 0.000 0.927 223 K CB -0.275 32.222 32.500 -0.004 0.000 0.714 223 K HN 0.710 nan 8.250 nan 0.000 0.447 224 D N 0.128 120.522 120.400 -0.010 0.000 2.336 224 D HA -0.052 4.779 4.640 0.319 0.000 0.229 224 D C 0.681 176.973 176.300 -0.014 0.000 1.061 224 D CA -0.056 53.938 54.000 -0.010 0.000 0.875 224 D CB 0.076 40.868 40.800 -0.013 0.000 0.904 224 D HN -0.012 nan 8.370 nan 0.000 0.525 225 L N 0.000 121.214 121.223 -0.016 0.000 2.949 225 L HA 0.000 4.532 4.340 0.319 0.000 0.249 225 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 225 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502