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 2e65_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGXXXXX DATA SEQUENCE XXXESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNAVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 L N 2.100 123.324 121.223 0.002 0.000 2.313 2 L HA 0.318 4.665 4.340 0.013 0.000 0.214 2 L C 1.478 178.372 176.870 0.039 0.000 1.119 2 L CA 1.216 56.068 54.840 0.021 0.000 0.809 2 L CB -0.554 41.531 42.059 0.043 0.000 0.933 2 L HN 0.762 nan 8.230 nan 0.000 0.449 3 G N 1.460 110.280 108.800 0.034 0.000 2.323 3 G HA2 -0.283 3.685 3.960 0.013 0.000 0.292 3 G HA3 -0.283 3.685 3.960 0.013 0.000 0.292 3 G C 0.191 175.118 174.900 0.044 0.000 1.040 3 G CA -0.070 45.050 45.100 0.034 0.000 0.942 3 G HN 0.235 nan 8.290 nan 0.000 0.506 4 L N -0.738 120.520 121.223 0.059 0.000 2.461 4 L HA 0.290 4.638 4.340 0.013 0.000 0.272 4 L C 1.208 178.104 176.870 0.043 0.000 1.197 4 L CA -0.117 54.759 54.840 0.061 0.000 0.836 4 L CB 0.590 42.699 42.059 0.084 0.000 1.105 4 L HN -0.025 nan 8.230 nan 0.000 0.477 5 K N 0.908 121.328 120.400 0.033 0.000 2.478 5 K HA 0.154 4.482 4.320 0.013 0.000 0.205 5 K C 0.336 176.952 176.600 0.027 0.000 1.033 5 K CA -0.064 56.239 56.287 0.027 0.000 1.091 5 K CB 0.337 32.850 32.500 0.021 0.000 0.844 5 K HN 0.736 nan 8.250 nan 0.000 0.507 6 T N -1.865 112.706 114.554 0.029 0.000 2.860 6 T HA 0.182 4.539 4.350 0.013 0.000 0.299 6 T C 1.385 176.110 174.700 0.042 0.000 1.045 6 T CA -0.261 61.857 62.100 0.031 0.000 1.071 6 T CB 1.394 70.276 68.868 0.024 0.000 0.985 6 T HN -0.102 nan 8.240 nan 0.000 0.537 7 S N 0.537 116.267 115.700 0.051 0.000 2.371 7 S HA 0.158 4.635 4.470 0.013 0.000 0.221 7 S C 1.587 176.232 174.600 0.074 0.000 1.036 7 S CA 0.412 58.646 58.200 0.058 0.000 0.965 7 S CB -0.319 62.916 63.200 0.059 0.000 0.845 7 S HN 0.714 nan 8.310 nan 0.000 0.475 8 I N -0.209 120.420 120.570 0.098 0.000 3.650 8 I HA 0.265 4.442 4.170 0.013 0.000 0.261 8 I C -0.257 175.906 176.117 0.076 0.000 1.154 8 I CA 0.018 61.387 61.300 0.114 0.000 1.418 8 I CB 0.235 38.360 38.000 0.209 0.000 1.539 8 I HN 0.025 nan 8.210 nan 0.000 0.449 9 I N 2.791 123.397 120.570 0.061 0.000 2.494 9 I HA 0.144 4.322 4.170 0.013 0.000 0.289 9 I C 0.983 177.107 176.117 0.012 0.000 1.106 9 I CA 0.746 62.047 61.300 0.001 0.000 1.369 9 I CB 0.129 38.102 38.000 -0.044 0.000 1.410 9 I HN 0.581 nan 8.210 nan 0.000 0.523 10 G N 5.157 113.978 108.800 0.035 0.000 2.168 10 G HA2 -0.219 3.749 3.960 0.013 0.000 0.197 10 G HA3 -0.219 3.749 3.960 0.013 0.000 0.197 10 G C 1.100 176.047 174.900 0.079 0.000 0.997 10 G CA -0.279 44.862 45.100 0.068 0.000 0.658 10 G HN 0.623 nan 8.290 nan 0.000 0.513 11 R N -0.315 120.226 120.500 0.068 0.000 2.105 11 R HA -0.003 4.345 4.340 0.013 0.000 0.239 11 R C 1.198 177.542 176.300 0.072 0.000 1.135 11 R CA 1.345 57.485 56.100 0.066 0.000 0.967 11 R CB -0.021 30.316 30.300 0.063 0.000 0.861 11 R HN 0.418 nan 8.270 nan 0.000 0.442 12 R N -0.363 120.188 120.500 0.084 0.000 2.795 12 R HA 0.486 4.833 4.340 0.013 0.000 0.275 12 R C -1.412 174.960 176.300 0.120 0.000 0.981 12 R CA -0.715 55.440 56.100 0.092 0.000 0.917 12 R CB 2.896 33.249 30.300 0.089 0.000 1.202 12 R HN -0.165 nan 8.270 nan 0.000 0.469 13 V N 3.597 123.583 119.914 0.120 0.000 2.623 13 V HA 0.456 4.583 4.120 0.013 0.000 0.304 13 V C -0.538 175.621 176.094 0.108 0.000 1.054 13 V CA -0.658 61.732 62.300 0.150 0.000 0.882 13 V CB 2.142 34.070 31.823 0.175 0.000 1.002 13 V HN 0.609 nan 8.190 nan 0.000 0.424 14 I N 5.185 125.832 120.570 0.129 0.000 2.354 14 I HA 0.391 4.569 4.170 0.013 0.000 0.286 14 I C -0.994 175.152 176.117 0.049 0.000 1.007 14 I CA -0.669 60.655 61.300 0.040 0.000 1.167 14 I CB 1.224 39.272 38.000 0.080 0.000 1.320 14 I HN 0.688 nan 8.210 nan 0.000 0.458 15 Y N 7.832 128.019 120.300 -0.187 0.000 2.342 15 Y HA 0.609 5.166 4.550 0.012 0.000 0.334 15 Y C -1.580 174.141 175.900 -0.298 0.000 1.067 15 Y CA -0.782 57.238 58.100 -0.133 0.000 1.128 15 Y CB 0.962 39.332 38.460 -0.149 0.000 1.200 15 Y HN 0.300 nan 8.280 nan 0.000 0.464 16 F N 4.521 123.845 119.950 -1.043 0.000 2.507 16 F HA 0.350 4.884 4.527 0.012 0.000 0.325 16 F C 1.032 176.218 175.800 -1.024 0.000 1.116 16 F CA -0.671 56.801 58.000 -0.881 0.000 0.930 16 F CB 2.271 40.982 39.000 -0.482 0.000 1.146 16 F HN 0.599 nan 8.300 nan 0.000 0.447 17 Q N 0.874 120.344 119.800 -0.549 0.000 2.124 17 Q HA -0.114 4.234 4.340 0.013 0.000 0.202 17 Q C 0.190 176.146 176.000 -0.074 0.000 0.977 17 Q CA 1.399 57.081 55.803 -0.202 0.000 0.850 17 Q CB 0.394 29.101 28.738 -0.051 0.000 0.901 17 Q HN 0.682 nan 8.270 nan 0.000 0.429 18 E N -0.544 119.624 120.200 -0.053 0.000 2.372 18 E HA 0.564 4.921 4.350 0.013 0.000 0.279 18 E C -1.863 174.688 176.600 -0.082 0.000 0.946 18 E CA -0.392 55.980 56.400 -0.047 0.000 0.769 18 E CB 1.793 31.472 29.700 -0.035 0.000 1.230 18 E HN 0.076 nan 8.360 nan 0.000 0.442 19 I N 1.913 122.378 120.570 -0.174 0.000 3.004 19 I HA 0.222 4.400 4.170 0.013 0.000 0.305 19 I C 1.072 177.055 176.117 -0.224 0.000 1.312 19 I CA -0.306 60.811 61.300 -0.305 0.000 0.992 19 I CB 2.274 39.875 38.000 -0.664 0.000 1.282 19 I HN 0.852 nan 8.210 nan 0.000 0.449 20 T N 0.767 115.204 114.554 -0.194 0.000 2.732 20 T HA 0.018 4.376 4.350 0.013 0.000 0.261 20 T C 0.659 175.264 174.700 -0.159 0.000 1.040 20 T CA 0.959 62.973 62.100 -0.143 0.000 1.145 20 T CB -0.158 68.651 68.868 -0.098 0.000 0.866 20 T HN 0.512 nan 8.240 nan 0.000 0.427 21 S N 0.197 115.800 115.700 -0.162 0.000 2.592 21 S HA 0.420 4.897 4.470 0.013 0.000 0.275 21 S C 0.834 175.360 174.600 -0.123 0.000 1.169 21 S CA 0.014 58.133 58.200 -0.136 0.000 0.958 21 S CB 1.449 64.593 63.200 -0.094 0.000 1.095 21 S HN 0.510 nan 8.310 nan 0.000 0.471 22 T N 2.945 117.434 114.554 -0.108 0.000 2.821 22 T HA -0.078 4.279 4.350 0.013 0.000 0.267 22 T C 1.434 176.147 174.700 0.021 0.000 1.046 22 T CA 1.599 63.660 62.100 -0.065 0.000 1.139 22 T CB -0.606 68.262 68.868 0.000 0.000 0.871 22 T HN 0.529 nan 8.240 nan 0.000 0.454 23 N N 1.264 119.966 118.700 0.003 0.000 2.142 23 N HA -0.044 4.704 4.740 0.013 0.000 0.186 23 N C 2.051 177.559 175.510 -0.003 0.000 1.023 23 N CA 1.151 54.204 53.050 0.005 0.000 0.852 23 N CB -0.243 38.236 38.487 -0.013 0.000 0.998 23 N HN 0.414 nan 8.380 nan 0.000 0.424 24 E N -0.253 119.938 120.200 -0.015 0.000 2.110 24 E HA -0.138 4.220 4.350 0.013 0.000 0.193 24 E C 1.735 178.322 176.600 -0.021 0.000 0.988 24 E CA 0.492 56.874 56.400 -0.030 0.000 0.804 24 E CB -0.432 29.244 29.700 -0.039 0.000 0.745 24 E HN 0.405 nan 8.360 nan 0.000 0.458 25 F N 1.447 121.320 119.950 -0.127 0.000 2.146 25 F HA -0.112 4.423 4.527 0.013 0.000 0.298 25 F C 2.241 177.999 175.800 -0.069 0.000 1.096 25 F CA 1.407 59.335 58.000 -0.120 0.000 1.275 25 F CB -0.163 38.714 39.000 -0.206 0.000 1.008 25 F HN -0.012 nan 8.300 nan 0.000 0.480 26 A N 0.135 123.016 122.820 0.102 0.000 1.930 26 A HA -0.182 4.146 4.320 0.013 0.000 0.217 26 A C 2.203 179.740 177.584 -0.080 0.000 1.175 26 A CA 1.789 53.849 52.037 0.039 0.000 0.627 26 A CB -0.610 18.439 19.000 0.081 0.000 0.815 26 A HN 0.441 nan 8.150 nan 0.000 0.443 27 K N -0.958 119.391 120.400 -0.086 0.000 2.057 27 K HA -0.069 4.259 4.320 0.013 0.000 0.206 27 K C 2.069 178.562 176.600 -0.177 0.000 1.050 27 K CA 1.796 58.020 56.287 -0.105 0.000 0.935 27 K CB -0.289 32.162 32.500 -0.080 0.000 0.715 27 K HN 0.458 nan 8.250 nan 0.000 0.439 28 T N 0.729 115.142 114.554 -0.234 0.000 2.851 28 T HA 0.001 4.359 4.350 0.013 0.000 0.262 28 T C 0.946 175.373 174.700 -0.456 0.000 1.043 28 T CA 0.525 62.440 62.100 -0.308 0.000 1.140 28 T CB 0.068 68.772 68.868 -0.273 0.000 0.872 28 T HN 0.062 nan 8.240 nan 0.000 0.446 29 S N 0.640 116.017 115.700 -0.538 0.000 2.603 29 S HA 0.317 4.794 4.470 0.013 0.000 0.268 29 S C -0.764 173.607 174.600 -0.382 0.000 1.317 29 S CA -0.569 57.303 58.200 -0.547 0.000 1.012 29 S CB 0.162 62.899 63.200 -0.772 0.000 0.926 29 S HN 0.267 nan 8.310 nan 0.000 0.539 30 Y N 1.881 122.113 120.300 -0.114 0.000 2.504 30 Y HA 0.442 5.000 4.550 0.013 0.000 0.351 30 Y C 0.061 175.949 175.900 -0.020 0.000 0.988 30 Y CA -0.285 57.784 58.100 -0.051 0.000 1.239 30 Y CB -0.340 38.102 38.460 -0.031 0.000 1.128 30 Y HN 0.313 nan 8.280 nan 0.000 0.525 31 L N 2.678 123.974 121.223 0.121 0.000 2.388 31 L HA 0.491 4.838 4.340 0.013 0.000 0.264 31 L C -0.192 176.735 176.870 0.095 0.000 0.998 31 L CA -1.115 53.788 54.840 0.105 0.000 0.817 31 L CB 2.450 44.564 42.059 0.091 0.000 1.338 31 L HN 0.413 nan 8.230 nan 0.000 0.414 32 E N 0.998 121.251 120.200 0.089 0.000 2.374 32 E HA 0.105 4.463 4.350 0.013 0.000 0.260 32 E C -0.505 176.136 176.600 0.069 0.000 1.101 32 E CA -0.439 56.007 56.400 0.076 0.000 0.907 32 E CB 1.166 30.908 29.700 0.070 0.000 1.014 32 E HN 0.465 nan 8.360 nan 0.000 0.427 33 E N 0.273 120.513 120.200 0.066 0.000 2.452 33 E HA 0.001 4.359 4.350 0.013 0.000 0.261 33 E C 0.569 177.199 176.600 0.051 0.000 0.987 33 E CA 0.884 57.319 56.400 0.059 0.000 0.926 33 E CB 0.179 29.931 29.700 0.087 0.000 0.934 33 E HN 0.704 nan 8.360 nan 0.000 0.452 34 G N 3.190 111.998 108.800 0.013 0.000 2.213 34 G HA2 -0.250 3.718 3.960 0.013 0.000 0.236 34 G HA3 -0.250 3.718 3.960 0.013 0.000 0.236 34 G C 0.334 175.254 174.900 0.033 0.000 0.991 34 G CA 0.221 45.326 45.100 0.009 0.000 0.629 34 G HN 0.632 nan 8.290 nan 0.000 0.517 35 T N 1.432 116.020 114.554 0.056 0.000 2.888 35 T HA 0.454 4.811 4.350 0.013 0.000 0.301 35 T C 0.436 175.197 174.700 0.102 0.000 1.001 35 T CA 0.246 62.401 62.100 0.093 0.000 1.147 35 T CB 2.018 70.956 68.868 0.116 0.000 0.931 35 T HN 0.480 nan 8.240 nan 0.000 0.541 36 V N 5.485 125.481 119.914 0.137 0.000 2.435 36 V HA 0.387 4.515 4.120 0.013 0.000 0.290 36 V C -0.047 176.174 176.094 0.212 0.000 1.030 36 V CA -0.914 61.486 62.300 0.167 0.000 0.881 36 V CB 1.399 33.353 31.823 0.219 0.000 0.983 36 V HN 0.688 nan 8.190 nan 0.000 0.445 37 I N 5.527 126.222 120.570 0.208 0.000 2.339 37 I HA 0.530 4.708 4.170 0.013 0.000 0.290 37 I C -0.178 176.063 176.117 0.206 0.000 0.994 37 I CA -0.343 61.094 61.300 0.227 0.000 1.191 37 I CB 1.419 39.547 38.000 0.212 0.000 1.343 37 I HN 0.378 nan 8.210 nan 0.000 0.458 38 V N 5.960 126.017 119.914 0.238 0.000 2.841 38 V HA 0.935 5.063 4.120 0.013 0.000 0.310 38 V C -0.925 175.302 176.094 0.221 0.000 1.090 38 V CA -0.287 62.149 62.300 0.227 0.000 0.930 38 V CB 2.074 34.029 31.823 0.220 0.000 1.014 38 V HN 0.915 nan 8.190 nan 0.000 0.425 39 A N 3.665 126.605 122.820 0.200 0.000 2.515 39 A HA 0.646 4.974 4.320 0.013 0.000 0.298 39 A C 0.183 177.925 177.584 0.263 0.000 1.059 39 A CA -0.394 51.727 52.037 0.139 0.000 0.698 39 A CB 1.602 20.612 19.000 0.016 0.000 1.289 39 A HN 0.785 nan 8.150 nan 0.000 0.404 40 D N 0.542 121.068 120.400 0.209 0.000 2.178 40 D HA -0.036 4.612 4.640 0.013 0.000 0.201 40 D C 0.472 176.983 176.300 0.351 0.000 0.980 40 D CA 1.925 56.084 54.000 0.264 0.000 0.842 40 D CB 0.161 41.084 40.800 0.204 0.000 0.948 40 D HN 0.692 nan 8.370 nan 0.000 0.472 41 K N -0.659 119.863 120.400 0.203 0.000 2.551 41 K HA 0.428 4.756 4.320 0.013 0.000 0.269 41 K C -1.278 175.238 176.600 -0.140 0.000 0.949 41 K CA -0.857 55.456 56.287 0.043 0.000 0.849 41 K CB 1.740 34.253 32.500 0.021 0.000 1.411 41 K HN -0.279 nan 8.250 nan 0.000 0.432 42 Q N 1.207 120.795 119.800 -0.354 0.000 2.331 42 Q HA 0.202 4.550 4.340 0.013 0.000 0.267 42 Q C 0.141 175.984 176.000 -0.261 0.000 1.006 42 Q CA -0.649 54.966 55.803 -0.314 0.000 0.818 42 Q CB 2.134 30.631 28.738 -0.402 0.000 1.276 42 Q HN 0.892 nan 8.270 nan 0.000 0.450 43 T N -0.867 113.577 114.554 -0.183 0.000 3.067 43 T HA 0.129 4.486 4.350 0.013 0.000 0.261 43 T C 0.914 175.532 174.700 -0.137 0.000 1.110 43 T CA 0.619 62.634 62.100 -0.141 0.000 1.113 43 T CB 0.143 68.950 68.868 -0.102 0.000 0.917 43 T HN 0.531 nan 8.240 nan 0.000 0.499 44 M N 1.582 121.091 119.600 -0.152 0.000 3.718 44 M HA 0.401 4.889 4.480 0.013 0.000 0.421 44 M C 0.550 176.761 176.300 -0.148 0.000 1.795 44 M CA -0.709 54.513 55.300 -0.130 0.000 0.603 44 M CB 1.436 33.976 32.600 -0.099 0.000 1.428 44 M HN 0.272 nan 8.290 nan 0.000 0.514 55 S N 4.963 120.342 115.700 -0.535 0.000 2.434 55 S HA 0.386 4.863 4.470 0.013 0.000 0.318 55 S C -2.341 171.915 174.600 -0.573 0.000 1.062 55 S CA -1.032 56.558 58.200 -1.018 0.000 1.116 55 S CB 0.912 62.858 63.200 -2.090 0.000 0.977 55 S HN 0.333 nan 8.310 nan 0.000 0.480 56 P HA 0.086 nan 4.420 nan 0.000 0.272 56 P C -0.341 177.161 177.300 0.336 0.000 1.240 56 P CA -0.387 62.776 63.100 0.105 0.000 0.791 56 P CB 0.638 32.398 31.700 0.101 0.000 0.978 57 E N -0.159 120.171 120.200 0.215 0.000 2.413 57 E HA 0.248 4.606 4.350 0.013 0.000 0.263 57 E C 1.109 177.818 176.600 0.182 0.000 1.015 57 E CA 0.862 57.392 56.400 0.216 0.000 0.916 57 E CB -0.233 29.541 29.700 0.123 0.000 0.947 57 E HN 0.828 nan 8.360 nan 0.000 0.440 58 G N 1.990 110.864 108.800 0.123 0.000 2.278 58 G HA2 -0.188 3.779 3.960 0.013 0.000 0.210 58 G HA3 -0.188 3.779 3.960 0.013 0.000 0.210 58 G C 0.468 175.318 174.900 -0.083 0.000 1.000 58 G CA -0.324 44.794 45.100 0.030 0.000 0.635 58 G HN 0.807 nan 8.290 nan 0.000 0.495 59 G N -0.555 108.163 108.800 -0.138 0.000 2.511 59 G HA2 0.681 4.649 3.960 0.013 0.000 0.316 59 G HA3 0.681 4.649 3.960 0.013 0.000 0.316 59 G C -0.795 173.415 174.900 -1.151 0.000 1.210 59 G CA -0.529 44.126 45.100 -0.741 0.000 0.969 59 G HN 0.902 nan 8.290 nan 0.000 0.492 60 L N 0.414 120.901 121.223 -1.226 0.000 2.277 60 L HA 0.597 4.945 4.340 0.013 0.000 0.284 60 L C -1.427 174.994 176.870 -0.749 0.000 1.028 60 L CA -1.131 53.266 54.840 -0.738 0.000 0.835 60 L CB 0.366 42.219 42.059 -0.343 0.000 1.215 60 L HN 0.509 nan 8.230 nan 0.000 0.425 61 W N 7.661 128.992 121.300 0.051 0.000 2.336 61 W HA 0.619 5.286 4.660 0.012 0.000 0.315 61 W C -0.912 175.639 176.519 0.052 0.000 1.016 61 W CA -0.935 56.428 57.345 0.029 0.000 1.318 61 W CB 1.017 30.477 29.460 0.001 0.000 1.247 61 W HN 0.386 nan 8.180 nan 0.000 0.414 62 L N 0.553 121.915 121.223 0.231 0.000 2.479 62 L HA 0.948 5.296 4.340 0.013 0.000 0.255 62 L C -0.415 176.528 176.870 0.122 0.000 1.026 62 L CA -1.072 53.876 54.840 0.180 0.000 0.842 62 L CB 1.986 44.165 42.059 0.200 0.000 1.444 62 L HN 0.046 nan 8.230 nan 0.000 0.409 63 S N 0.764 116.528 115.700 0.107 0.000 2.549 63 S HA 0.860 5.338 4.470 0.013 0.000 0.280 63 S C -0.870 173.765 174.600 0.060 0.000 1.109 63 S CA -0.413 57.826 58.200 0.066 0.000 0.905 63 S CB 1.588 64.827 63.200 0.065 0.000 1.081 63 S HN 0.588 nan 8.310 nan 0.000 0.477 64 I N 1.776 122.351 120.570 0.009 0.000 2.498 64 I HA 0.398 4.575 4.170 0.013 0.000 0.290 64 I C -0.783 175.308 176.117 -0.043 0.000 1.032 64 I CA -1.002 60.286 61.300 -0.020 0.000 1.073 64 I CB 1.937 39.886 38.000 -0.084 0.000 1.251 64 I HN 0.260 nan 8.210 nan 0.000 0.426 65 V N 7.199 127.100 119.914 -0.021 0.000 2.455 65 V HA 0.370 4.497 4.120 0.013 0.000 0.273 65 V C 0.116 176.168 176.094 -0.069 0.000 1.045 65 V CA -0.096 62.191 62.300 -0.021 0.000 0.976 65 V CB 0.889 32.725 31.823 0.021 0.000 0.993 65 V HN 0.452 nan 8.190 nan 0.000 0.475 66 L N 3.754 124.933 121.223 -0.074 0.000 2.354 66 L HA 0.651 4.998 4.340 0.013 0.000 0.264 66 L C 0.069 176.966 176.870 0.046 0.000 1.008 66 L CA -0.360 54.426 54.840 -0.089 0.000 0.819 66 L CB 2.310 44.240 42.059 -0.216 0.000 1.339 66 L HN 0.548 nan 8.230 nan 0.000 0.420 67 S N 1.887 117.673 115.700 0.144 0.000 2.512 67 S HA 0.313 4.791 4.470 0.013 0.000 0.161 67 S C -2.581 172.147 174.600 0.213 0.000 1.383 67 S CA -0.893 57.396 58.200 0.149 0.000 1.248 67 S CB 0.368 63.634 63.200 0.110 0.000 1.488 67 S HN 0.370 nan 8.310 nan 0.000 0.382 68 P HA 0.227 nan 4.420 nan 0.000 0.267 68 P C -0.770 176.614 177.300 0.141 0.000 1.209 68 P CA -0.326 62.940 63.100 0.277 0.000 0.763 68 P CB 0.568 32.534 31.700 0.444 0.000 0.816 69 K N 3.611 124.051 120.400 0.067 0.000 2.333 69 K HA 0.284 4.611 4.320 0.013 0.000 0.241 69 K C 0.226 176.816 176.600 -0.018 0.000 1.193 69 K CA -0.450 55.853 56.287 0.028 0.000 1.142 69 K CB -0.315 32.193 32.500 0.014 0.000 1.731 69 K HN 0.385 nan 8.250 nan 0.000 0.344 70 V N -1.422 118.488 119.914 -0.007 0.000 3.130 70 V HA 0.684 4.812 4.120 0.013 0.000 0.310 70 V C -2.493 173.596 176.094 -0.009 0.000 1.158 70 V CA -2.391 59.872 62.300 -0.061 0.000 1.029 70 V CB 1.803 33.522 31.823 -0.173 0.000 1.057 70 V HN 0.236 nan 8.190 nan 0.000 0.436 71 P HA 0.171 nan 4.420 nan 0.000 0.267 71 P C 0.342 177.674 177.300 0.053 0.000 1.200 71 P CA 0.089 63.198 63.100 0.015 0.000 0.772 71 P CB 0.800 32.501 31.700 0.001 0.000 0.855 72 Q N 1.319 121.162 119.800 0.070 0.000 2.234 72 Q HA -0.201 4.147 4.340 0.013 0.000 0.206 72 Q C 1.920 177.996 176.000 0.126 0.000 0.980 72 Q CA 1.762 57.623 55.803 0.097 0.000 0.869 72 Q CB -0.287 28.503 28.738 0.087 0.000 0.912 72 Q HN 0.609 nan 8.270 nan 0.000 0.436 73 K N 0.190 120.665 120.400 0.124 0.000 2.442 73 K HA -0.141 4.186 4.320 0.013 0.000 0.198 73 K C 0.704 177.393 176.600 0.148 0.000 1.044 73 K CA 1.510 57.900 56.287 0.171 0.000 0.948 73 K CB 0.227 32.828 32.500 0.168 0.000 0.762 73 K HN 0.089 nan 8.250 nan 0.000 0.472 74 D N 1.003 121.479 120.400 0.126 0.000 2.355 74 D HA 0.058 4.706 4.640 0.013 0.000 0.206 74 D C 1.963 178.434 176.300 0.286 0.000 1.010 74 D CA 0.217 54.327 54.000 0.183 0.000 0.875 74 D CB 0.136 40.998 40.800 0.103 0.000 0.966 74 D HN 0.148 nan 8.370 nan 0.000 0.512 75 L N 1.166 122.526 121.223 0.227 0.000 2.089 75 L HA -0.179 4.169 4.340 0.013 0.000 0.213 75 L C -0.518 176.403 176.870 0.084 0.000 1.079 75 L CA 1.617 56.568 54.840 0.185 0.000 0.758 75 L CB -1.831 40.317 42.059 0.149 0.000 0.891 75 L HN 0.010 nan 8.230 nan 0.000 0.433 76 P HA -0.155 nan 4.420 nan 0.000 0.226 76 P C 1.065 178.104 177.300 -0.434 0.000 1.146 76 P CA 1.248 64.277 63.100 -0.118 0.000 0.773 76 P CB -0.017 31.728 31.700 0.076 0.000 0.772 77 K N -1.101 119.197 120.400 -0.170 0.000 2.444 77 K HA 0.145 4.472 4.320 0.013 0.000 0.193 77 K C 1.637 178.040 176.600 -0.329 0.000 1.024 77 K CA 0.205 56.397 56.287 -0.159 0.000 1.077 77 K CB -0.160 32.494 32.500 0.257 0.000 0.833 77 K HN 0.223 nan 8.250 nan 0.000 0.517 78 I N 0.422 120.766 120.570 -0.377 0.000 2.394 78 I HA -0.244 3.934 4.170 0.013 0.000 0.251 78 I C 2.258 178.179 176.117 -0.327 0.000 1.136 78 I CA 0.818 61.883 61.300 -0.392 0.000 1.425 78 I CB -0.205 37.646 38.000 -0.249 0.000 1.079 78 I HN -0.015 nan 8.210 nan 0.000 0.425 79 V N 0.960 120.617 119.914 -0.429 0.000 2.490 79 V HA -0.291 3.837 4.120 0.013 0.000 0.250 79 V C 2.281 178.213 176.094 -0.269 0.000 1.061 79 V CA 1.969 64.033 62.300 -0.393 0.000 1.064 79 V CB -0.442 31.039 31.823 -0.571 0.000 0.670 79 V HN 0.236 nan 8.190 nan 0.000 0.461 80 F N -0.067 119.762 119.950 -0.201 0.000 2.234 80 F HA -0.015 4.519 4.527 0.011 0.000 0.299 80 F C 2.111 177.839 175.800 -0.121 0.000 1.087 80 F CA 1.057 58.973 58.000 -0.140 0.000 1.340 80 F CB -0.925 38.013 39.000 -0.104 0.000 1.031 80 F HN 0.143 nan 8.300 nan 0.000 0.500 81 L N -0.545 120.678 121.223 -0.001 0.000 2.046 81 L HA -0.143 4.204 4.340 0.013 0.000 0.208 81 L C 2.754 179.608 176.870 -0.027 0.000 1.077 81 L CA 1.447 56.263 54.840 -0.040 0.000 0.747 81 L CB -1.413 40.566 42.059 -0.132 0.000 0.896 81 L HN 0.250 nan 8.230 nan 0.000 0.432 82 G N -0.457 108.312 108.800 -0.053 0.000 2.414 82 G HA2 -0.227 3.741 3.960 0.013 0.000 0.215 82 G HA3 -0.227 3.741 3.960 0.013 0.000 0.215 82 G C 1.786 176.677 174.900 -0.014 0.000 1.188 82 G CA 0.793 45.865 45.100 -0.045 0.000 0.783 82 G HN 0.453 nan 8.290 nan 0.000 0.537 83 A N 0.094 122.922 122.820 0.012 0.000 1.883 83 A HA 0.035 4.363 4.320 0.013 0.000 0.217 83 A C 2.611 180.213 177.584 0.030 0.000 1.186 83 A CA 1.999 54.056 52.037 0.035 0.000 0.624 83 A CB -0.737 18.316 19.000 0.087 0.000 0.822 83 A HN 0.278 nan 8.150 nan 0.000 0.444 84 V N -0.101 119.837 119.914 0.039 0.000 2.427 84 V HA -0.155 3.972 4.120 0.013 0.000 0.248 84 V C 2.808 178.909 176.094 0.012 0.000 1.051 84 V CA 1.843 64.156 62.300 0.023 0.000 1.048 84 V CB -1.438 30.401 31.823 0.025 0.000 0.666 84 V HN 0.625 nan 8.190 nan 0.000 0.456 85 G N -0.156 108.647 108.800 0.005 0.000 2.440 85 G HA2 -0.213 3.755 3.960 0.013 0.000 0.218 85 G HA3 -0.213 3.755 3.960 0.013 0.000 0.218 85 G C 1.675 176.570 174.900 -0.009 0.000 1.154 85 G CA 1.278 46.374 45.100 -0.005 0.000 0.767 85 G HN 0.382 nan 8.290 nan 0.000 0.552 86 V N 0.415 120.322 119.914 -0.013 0.000 2.295 86 V HA -0.168 3.960 4.120 0.013 0.000 0.246 86 V C 3.036 179.127 176.094 -0.005 0.000 1.049 86 V CA 1.477 63.766 62.300 -0.019 0.000 1.024 86 V CB -0.396 31.414 31.823 -0.022 0.000 0.648 86 V HN 0.247 nan 8.190 nan 0.000 0.447 87 V N 0.003 119.918 119.914 0.003 0.000 2.332 87 V HA -0.297 3.831 4.120 0.013 0.000 0.248 87 V C 2.436 178.541 176.094 0.018 0.000 1.055 87 V CA 2.229 64.534 62.300 0.008 0.000 1.038 87 V CB -0.684 31.142 31.823 0.006 0.000 0.651 87 V HN 0.642 nan 8.190 nan 0.000 0.450 88 E N -0.390 119.821 120.200 0.019 0.000 2.077 88 E HA -0.196 4.162 4.350 0.013 0.000 0.193 88 E C 2.294 178.925 176.600 0.053 0.000 0.989 88 E CA 1.767 58.183 56.400 0.027 0.000 0.800 88 E CB -0.314 29.397 29.700 0.019 0.000 0.746 88 E HN 0.557 nan 8.360 nan 0.000 0.452 89 T N 1.594 116.183 114.554 0.060 0.000 2.777 89 T HA -0.094 4.263 4.350 0.013 0.000 0.266 89 T C 1.959 176.783 174.700 0.206 0.000 1.040 89 T CA 0.735 62.912 62.100 0.128 0.000 1.141 89 T CB -0.151 68.757 68.868 0.067 0.000 0.868 89 T HN 0.077 nan 8.240 nan 0.000 0.444 90 L N 0.425 121.707 121.223 0.097 0.000 2.046 90 L HA -0.115 4.232 4.340 0.013 0.000 0.208 90 L C 2.612 179.565 176.870 0.138 0.000 1.077 90 L CA 1.430 56.327 54.840 0.095 0.000 0.747 90 L CB -0.442 41.630 42.059 0.022 0.000 0.896 90 L HN 0.220 nan 8.230 nan 0.000 0.432 91 K N -0.029 120.425 120.400 0.090 0.000 2.147 91 K HA -0.174 4.154 4.320 0.013 0.000 0.205 91 K C 1.944 178.581 176.600 0.061 0.000 1.049 91 K CA 1.170 57.494 56.287 0.061 0.000 0.936 91 K CB -0.057 32.462 32.500 0.031 0.000 0.722 91 K HN 0.354 nan 8.250 nan 0.000 0.446 92 E N -0.263 119.985 120.200 0.081 0.000 2.153 92 E HA -0.144 4.214 4.350 0.013 0.000 0.194 92 E C 0.931 177.450 176.600 -0.135 0.000 0.988 92 E CA 0.928 57.313 56.400 -0.025 0.000 0.811 92 E CB 0.015 29.698 29.700 -0.027 0.000 0.746 92 E HN 0.249 nan 8.360 nan 0.000 0.466 93 F N 0.087 120.028 119.950 -0.015 0.000 2.660 93 F HA 0.159 4.692 4.527 0.009 0.000 0.302 93 F C 0.620 176.412 175.800 -0.013 0.000 1.103 93 F CA -0.019 57.973 58.000 -0.014 0.000 1.340 93 F CB 0.490 39.480 39.000 -0.017 0.000 1.048 93 F HN -0.279 nan 8.300 nan 0.000 0.551 94 S N 0.863 116.628 115.700 0.108 0.000 3.698 94 S HA -0.198 4.280 4.470 0.013 0.000 0.338 94 S C 0.004 174.643 174.600 0.065 0.000 1.089 94 S CA 0.203 58.440 58.200 0.061 0.000 0.991 94 S CB -2.025 61.196 63.200 0.036 0.000 0.909 94 S HN 0.307 nan 8.310 nan 0.000 0.485 95 I N 1.234 121.850 120.570 0.077 0.000 2.404 95 I HA 0.289 4.466 4.170 0.013 0.000 0.293 95 I C 0.147 176.280 176.117 0.025 0.000 0.992 95 I CA -0.620 60.707 61.300 0.045 0.000 1.149 95 I CB 1.488 39.512 38.000 0.039 0.000 1.315 95 I HN -0.040 nan 8.210 nan 0.000 0.446 96 D N 5.861 126.266 120.400 0.008 0.000 2.558 96 D HA 0.209 4.857 4.640 0.013 0.000 0.221 96 D C 0.325 176.612 176.300 -0.022 0.000 1.143 96 D CA -0.025 53.971 54.000 -0.006 0.000 1.010 96 D CB 0.343 41.137 40.800 -0.011 0.000 1.068 96 D HN 0.631 nan 8.370 nan 0.000 0.511 97 G N 2.905 111.696 108.800 -0.016 0.000 2.390 97 G HA2 0.430 4.398 3.960 0.013 0.000 0.270 97 G HA3 0.430 4.398 3.960 0.013 0.000 0.270 97 G C -0.071 174.807 174.900 -0.036 0.000 1.211 97 G CA -0.654 44.430 45.100 -0.027 0.000 0.842 97 G HN 0.256 nan 8.290 nan 0.000 0.519 98 R N 1.713 122.178 120.500 -0.058 0.000 2.621 98 R HA 0.335 4.682 4.340 0.013 0.000 0.292 98 R C -0.394 175.888 176.300 -0.029 0.000 0.969 98 R CA -0.895 55.167 56.100 -0.063 0.000 0.887 98 R CB 2.193 32.411 30.300 -0.136 0.000 1.180 98 R HN 0.479 nan 8.270 nan 0.000 0.450 99 I N 2.306 122.885 120.570 0.015 0.000 2.416 99 I HA 0.123 4.301 4.170 0.013 0.000 0.288 99 I C 0.836 177.041 176.117 0.148 0.000 1.051 99 I CA 0.018 61.361 61.300 0.072 0.000 1.375 99 I CB 0.610 38.660 38.000 0.082 0.000 1.407 99 I HN 0.199 nan 8.210 nan 0.000 0.516 100 K N 7.469 127.981 120.400 0.186 0.000 2.281 100 K HA 0.119 4.446 4.320 0.013 0.000 0.272 100 K C -0.701 176.067 176.600 0.280 0.000 1.048 100 K CA -0.650 55.826 56.287 0.314 0.000 0.898 100 K CB 0.701 33.398 32.500 0.329 0.000 1.128 100 K HN 0.532 nan 8.250 nan 0.000 0.460 101 W N 8.020 129.402 121.300 0.137 0.000 2.343 101 W HA 0.015 4.682 4.660 0.011 0.000 0.337 101 W C -1.877 174.704 176.519 0.104 0.000 1.320 101 W CA -0.951 56.480 57.345 0.142 0.000 1.290 101 W CB 0.917 30.450 29.460 0.122 0.000 1.206 101 W HN 0.548 nan 8.180 nan 0.000 0.565 102 P HA 0.080 nan 4.420 nan 0.000 0.291 102 P C -0.287 176.847 177.300 -0.275 0.000 1.341 102 P CA 0.373 63.053 63.100 -0.700 0.000 0.999 102 P CB 0.518 31.331 31.700 -1.477 0.000 1.501 103 N N -0.097 118.488 118.700 -0.191 0.000 2.305 103 N HA 0.419 5.166 4.740 0.013 0.000 0.248 103 N C -0.457 175.033 175.510 -0.033 0.000 1.290 103 N CA -0.687 52.289 53.050 -0.123 0.000 0.873 103 N CB 0.458 38.855 38.487 -0.150 0.000 1.261 103 N HN -0.049 nan 8.380 nan 0.000 0.504 104 A N -0.375 122.454 122.820 0.015 0.000 2.556 104 A HA 0.774 5.101 4.320 0.013 0.000 0.294 104 A C -1.442 176.176 177.584 0.056 0.000 1.091 104 A CA -0.621 51.441 52.037 0.042 0.000 0.704 104 A CB 1.825 20.864 19.000 0.064 0.000 1.300 104 A HN -0.013 nan 8.150 nan 0.000 0.406 105 V N 1.978 121.916 119.914 0.040 0.000 2.487 105 V HA 0.530 4.658 4.120 0.013 0.000 0.298 105 V C -0.473 175.629 176.094 0.013 0.000 1.028 105 V CA -0.255 62.059 62.300 0.023 0.000 0.860 105 V CB 1.129 32.956 31.823 0.007 0.000 0.991 105 V HN 0.747 nan 8.190 nan 0.000 0.427 106 L N 4.581 125.795 121.223 -0.016 0.000 2.319 106 L HA 0.805 5.153 4.340 0.013 0.000 0.267 106 L C -0.879 175.945 176.870 -0.077 0.000 1.011 106 L CA -1.081 53.734 54.840 -0.042 0.000 0.818 106 L CB 2.284 44.287 42.059 -0.093 0.000 1.316 106 L HN 0.310 nan 8.230 nan 0.000 0.432 107 V N 1.542 121.424 119.914 -0.053 0.000 2.443 107 V HA 0.310 4.438 4.120 0.013 0.000 0.293 107 V C -0.257 175.820 176.094 -0.028 0.000 1.021 107 V CA -0.681 61.591 62.300 -0.046 0.000 0.848 107 V CB 1.286 33.098 31.823 -0.019 0.000 0.998 107 V HN 0.884 nan 8.190 nan 0.000 0.424 108 N N 4.302 122.977 118.700 -0.042 0.000 2.735 108 N HA -0.259 4.488 4.740 0.013 0.000 0.248 108 N C 0.161 175.758 175.510 0.144 0.000 1.083 108 N CA 1.219 54.297 53.050 0.046 0.000 0.703 108 N CB -1.205 37.315 38.487 0.054 0.000 1.005 108 N HN 0.972 nan 8.380 nan 0.000 0.550 109 Y N -3.079 117.184 120.300 -0.061 0.000 4.798 109 Y HA -0.320 4.233 4.550 0.006 0.000 0.237 109 Y C 0.513 176.413 175.900 -0.001 0.000 1.017 109 Y CA 1.434 59.494 58.100 -0.067 0.000 2.010 109 Y CB -1.335 37.063 38.460 -0.104 0.000 1.582 109 Y HN 0.234 nan 8.280 nan 0.000 0.621 110 K N 1.161 121.618 120.400 0.096 0.000 2.235 110 K HA 0.330 4.657 4.320 0.013 0.000 0.266 110 K C 0.083 176.718 176.600 0.058 0.000 0.980 110 K CA -1.033 55.304 56.287 0.083 0.000 0.849 110 K CB 1.560 34.098 32.500 0.064 0.000 1.098 110 K HN 0.002 nan 8.250 nan 0.000 0.445 111 K N 3.464 123.907 120.400 0.073 0.000 2.447 111 K HA 0.016 4.344 4.320 0.013 0.000 0.281 111 K C 0.374 177.002 176.600 0.046 0.000 1.031 111 K CA 0.255 56.580 56.287 0.063 0.000 1.019 111 K CB 0.372 32.918 32.500 0.076 0.000 0.918 111 K HN 0.634 nan 8.250 nan 0.000 0.476 112 I N 2.479 123.067 120.570 0.030 0.000 4.323 112 I HA 0.224 4.402 4.170 0.013 0.000 0.328 112 I C -0.455 175.669 176.117 0.011 0.000 1.310 112 I CA 0.044 61.351 61.300 0.012 0.000 1.186 112 I CB 0.714 38.707 38.000 -0.012 0.000 1.130 112 I HN 0.671 nan 8.210 nan 0.000 0.411 113 A N -0.332 122.503 122.820 0.025 0.000 2.604 113 A HA 0.746 5.073 4.320 0.013 0.000 0.295 113 A C -0.768 176.842 177.584 0.045 0.000 1.067 113 A CA -0.138 51.916 52.037 0.030 0.000 0.683 113 A CB 1.061 20.058 19.000 -0.005 0.000 1.281 113 A HN 0.170 nan 8.150 nan 0.000 0.407 114 G N -0.480 108.355 108.800 0.059 0.000 2.571 114 G HA2 0.644 4.612 3.960 0.013 0.000 0.304 114 G HA3 0.644 4.612 3.960 0.013 0.000 0.304 114 G C -1.514 173.404 174.900 0.030 0.000 1.314 114 G CA -0.565 44.562 45.100 0.044 0.000 0.975 114 G HN 1.195 nan 8.290 nan 0.000 0.485 115 V N 1.391 121.303 119.914 -0.003 0.000 2.540 115 V HA 0.666 4.793 4.120 0.013 0.000 0.302 115 V C -0.894 175.176 176.094 -0.041 0.000 1.035 115 V CA -0.809 61.476 62.300 -0.025 0.000 0.873 115 V CB 1.630 33.420 31.823 -0.054 0.000 0.992 115 V HN 0.705 nan 8.190 nan 0.000 0.428 116 L N 6.043 127.246 121.223 -0.034 0.000 2.404 116 L HA 0.727 5.074 4.340 0.013 0.000 0.272 116 L C -0.888 175.958 176.870 -0.040 0.000 0.980 116 L CA -0.090 54.728 54.840 -0.036 0.000 0.836 116 L CB 1.892 43.938 42.059 -0.021 0.000 1.238 116 L HN 0.440 nan 8.230 nan 0.000 0.408 117 V N 4.565 124.452 119.914 -0.045 0.000 2.398 117 V HA 0.573 4.700 4.120 0.013 0.000 0.286 117 V C -0.339 175.744 176.094 -0.018 0.000 1.026 117 V CA -0.541 61.734 62.300 -0.042 0.000 0.868 117 V CB 1.607 33.392 31.823 -0.063 0.000 0.982 117 V HN 0.761 nan 8.190 nan 0.000 0.443 118 E N 2.814 123.002 120.200 -0.020 0.000 2.246 118 E HA 0.671 5.029 4.350 0.013 0.000 0.266 118 E C -0.220 176.373 176.600 -0.012 0.000 0.880 118 E CA -0.554 55.836 56.400 -0.017 0.000 0.762 118 E CB 2.537 32.222 29.700 -0.025 0.000 1.180 118 E HN 0.831 nan 8.360 nan 0.000 0.416 119 G N 2.017 110.815 108.800 -0.004 0.000 2.542 119 G HA2 0.539 4.507 3.960 0.013 0.000 0.311 119 G HA3 0.539 4.507 3.960 0.013 0.000 0.311 119 G C -1.005 173.896 174.900 0.001 0.000 1.298 119 G CA -0.870 44.233 45.100 0.005 0.000 0.973 119 G HN 0.427 nan 8.290 nan 0.000 0.487 120 K N 1.923 122.324 120.400 0.002 0.000 2.701 120 K HA 0.641 4.969 4.320 0.013 0.000 0.212 120 K C 0.727 177.333 176.600 0.011 0.000 1.035 120 K CA -0.258 56.029 56.287 -0.000 0.000 1.048 120 K CB 1.154 33.645 32.500 -0.015 0.000 1.234 120 K HN 1.466 nan 8.250 nan 0.000 0.540 121 G N 3.726 112.538 108.800 0.019 0.000 2.557 121 G HA2 -0.413 3.555 3.960 0.013 0.000 0.292 121 G HA3 -0.413 3.555 3.960 0.013 0.000 0.292 121 G C 0.367 175.289 174.900 0.037 0.000 1.162 121 G CA 0.746 45.862 45.100 0.027 0.000 0.964 121 G HN 0.577 nan 8.290 nan 0.000 0.541 122 D N 1.155 121.578 120.400 0.039 0.000 2.137 122 D HA 0.146 4.793 4.640 0.013 0.000 0.202 122 D C 1.487 177.819 176.300 0.052 0.000 0.970 122 D CA 1.419 55.449 54.000 0.049 0.000 0.837 122 D CB 0.082 40.911 40.800 0.049 0.000 0.981 122 D HN 0.547 nan 8.370 nan 0.000 0.475 123 K N 1.036 121.460 120.400 0.039 0.000 2.297 123 K HA 0.202 4.530 4.320 0.013 0.000 0.286 123 K C -0.943 175.670 176.600 0.021 0.000 1.053 123 K CA -0.242 56.064 56.287 0.031 0.000 0.940 123 K CB 0.470 32.981 32.500 0.018 0.000 1.019 123 K HN -0.119 nan 8.250 nan 0.000 0.475 124 I N 4.819 125.401 120.570 0.020 0.000 2.474 124 I HA 0.270 4.448 4.170 0.013 0.000 0.294 124 I C -0.514 175.592 176.117 -0.019 0.000 1.005 124 I CA -0.961 60.343 61.300 0.006 0.000 1.113 124 I CB 1.718 39.731 38.000 0.021 0.000 1.289 124 I HN 0.353 nan 8.210 nan 0.000 0.436 125 V N 6.494 126.393 119.914 -0.025 0.000 2.384 125 V HA 0.336 4.464 4.120 0.013 0.000 0.287 125 V C -0.317 175.752 176.094 -0.042 0.000 1.020 125 V CA -0.748 61.534 62.300 -0.031 0.000 0.850 125 V CB 2.132 33.943 31.823 -0.019 0.000 0.987 125 V HN 0.461 nan 8.190 nan 0.000 0.436 126 L N 5.699 126.887 121.223 -0.058 0.000 2.264 126 L HA 0.816 5.164 4.340 0.013 0.000 0.287 126 L C 0.487 177.334 176.870 -0.037 0.000 1.039 126 L CA 0.221 55.020 54.840 -0.069 0.000 0.829 126 L CB 0.729 42.721 42.059 -0.110 0.000 1.211 126 L HN 0.655 nan 8.230 nan 0.000 0.427 127 G N 6.047 114.833 108.800 -0.023 0.000 2.348 127 G HA2 0.649 4.617 3.960 0.013 0.000 0.312 127 G HA3 0.649 4.617 3.960 0.013 0.000 0.312 127 G C -0.889 174.021 174.900 0.016 0.000 1.126 127 G CA -0.445 44.660 45.100 0.009 0.000 0.865 127 G HN 0.604 nan 8.290 nan 0.000 0.474 128 I N 1.104 121.703 120.570 0.049 0.000 2.569 128 I HA 0.518 4.695 4.170 0.013 0.000 0.290 128 I C 0.218 176.408 176.117 0.122 0.000 1.088 128 I CA -0.856 60.475 61.300 0.051 0.000 1.047 128 I CB 2.752 40.758 38.000 0.010 0.000 1.237 128 I HN 0.604 nan 8.210 nan 0.000 0.421 129 G N 6.033 114.923 108.800 0.150 0.000 2.626 129 G HA2 0.656 4.624 3.960 0.013 0.000 0.304 129 G HA3 0.656 4.624 3.960 0.013 0.000 0.304 129 G C -1.802 173.150 174.900 0.086 0.000 1.385 129 G CA -0.354 44.927 45.100 0.302 0.000 0.957 129 G HN 0.360 nan 8.290 nan 0.000 0.504 130 L N 2.126 123.237 121.223 -0.186 0.000 2.381 130 L HA 0.540 4.888 4.340 0.013 0.000 0.274 130 L C -0.984 175.667 176.870 -0.366 0.000 0.988 130 L CA -1.111 53.601 54.840 -0.213 0.000 0.824 130 L CB 1.793 43.730 42.059 -0.203 0.000 1.263 130 L HN 0.356 nan 8.230 nan 0.000 0.410 131 N N 4.084 122.679 118.700 -0.175 0.000 2.420 131 N HA 0.254 5.002 4.740 0.013 0.000 0.262 131 N C 0.399 175.808 175.510 -0.168 0.000 1.144 131 N CA -0.056 52.911 53.050 -0.139 0.000 0.952 131 N CB 1.858 40.345 38.487 0.000 0.000 1.081 131 N HN 0.560 nan 8.380 nan 0.000 0.480 132 V N 2.374 122.164 119.914 -0.206 0.000 2.988 132 V HA 0.109 4.237 4.120 0.013 0.000 0.223 132 V C 1.235 177.263 176.094 -0.110 0.000 1.144 132 V CA 0.415 62.604 62.300 -0.185 0.000 1.242 132 V CB -0.018 31.668 31.823 -0.229 0.000 1.073 132 V HN 0.559 nan 8.190 nan 0.000 0.508 133 N N 1.016 119.664 118.700 -0.087 0.000 2.184 133 N HA 0.091 4.839 4.740 0.013 0.000 0.206 133 N C 0.181 175.691 175.510 0.001 0.000 1.151 133 N CA -0.069 52.959 53.050 -0.037 0.000 0.878 133 N CB 0.057 38.525 38.487 -0.032 0.000 1.014 133 N HN 0.654 nan 8.380 nan 0.000 0.512 134 N N 1.270 119.981 118.700 0.019 0.000 2.444 134 N HA 0.041 4.788 4.740 0.013 0.000 0.255 134 N C -0.096 175.457 175.510 0.071 0.000 1.255 134 N CA 0.130 53.228 53.050 0.080 0.000 0.933 134 N CB 1.364 39.962 38.487 0.185 0.000 1.143 134 N HN -0.116 nan 8.380 nan 0.000 0.453 135 K N -0.142 120.302 120.400 0.074 0.000 2.258 135 K HA 0.257 4.584 4.320 0.013 0.000 0.264 135 K C 0.069 176.713 176.600 0.073 0.000 1.007 135 K CA -0.568 55.753 56.287 0.057 0.000 0.941 135 K CB 0.884 33.411 32.500 0.045 0.000 0.966 135 K HN 0.574 nan 8.250 nan 0.000 0.480 136 V N -0.675 119.274 119.914 0.059 0.000 3.074 136 V HA 0.573 4.701 4.120 0.013 0.000 0.314 136 V C -2.543 173.580 176.094 0.047 0.000 1.117 136 V CA -2.119 60.220 62.300 0.065 0.000 1.014 136 V CB 1.037 32.899 31.823 0.065 0.000 1.057 136 V HN 0.623 nan 8.190 nan 0.000 0.438 137 P HA 0.310 nan 4.420 nan 0.000 0.275 137 P C -0.708 176.613 177.300 0.034 0.000 1.266 137 P CA -0.324 62.796 63.100 0.033 0.000 0.793 137 P CB 0.171 31.889 31.700 0.030 0.000 1.074 138 N N -0.087 118.631 118.700 0.029 0.000 2.454 138 N HA 0.242 4.990 4.740 0.013 0.000 0.254 138 N C 1.206 176.738 175.510 0.037 0.000 1.228 138 N CA 1.475 54.542 53.050 0.029 0.000 0.900 138 N CB -0.109 38.392 38.487 0.024 0.000 1.089 138 N HN 0.699 nan 8.380 nan 0.000 0.449 139 G N 0.831 109.655 108.800 0.040 0.000 2.253 139 G HA2 -0.196 3.772 3.960 0.013 0.000 0.251 139 G HA3 -0.196 3.772 3.960 0.013 0.000 0.251 139 G C 0.273 175.208 174.900 0.059 0.000 0.998 139 G CA 0.482 45.613 45.100 0.051 0.000 0.621 139 G HN 1.009 nan 8.290 nan 0.000 0.524 140 A N -0.985 121.866 122.820 0.053 0.000 2.242 140 A HA 0.942 5.269 4.320 0.013 0.000 0.304 140 A C 0.382 177.993 177.584 0.045 0.000 1.100 140 A CA 0.978 53.048 52.037 0.055 0.000 0.860 140 A CB 1.462 20.498 19.000 0.059 0.000 1.168 140 A HN 1.349 nan 8.150 nan 0.000 0.503 141 T N -1.489 113.088 114.554 0.039 0.000 2.778 141 T HA 0.701 5.059 4.350 0.013 0.000 0.293 141 T C -0.674 174.035 174.700 0.016 0.000 1.144 141 T CA 0.234 62.350 62.100 0.026 0.000 1.010 141 T CB 1.224 70.105 68.868 0.021 0.000 1.325 141 T HN 1.896 nan 8.240 nan 0.000 0.515 142 S N 0.347 116.047 115.700 0.001 0.000 2.607 142 S HA 0.457 4.935 4.470 0.013 0.000 0.273 142 S C 1.132 175.708 174.600 -0.039 0.000 1.148 142 S CA -0.872 57.314 58.200 -0.023 0.000 0.833 142 S CB 1.161 64.351 63.200 -0.016 0.000 1.130 142 S HN 0.729 nan 8.310 nan 0.000 0.470 143 M N 1.182 120.737 119.600 -0.076 0.000 2.117 143 M HA -0.065 4.422 4.480 0.013 0.000 0.262 143 M C 2.287 178.556 176.300 -0.052 0.000 1.065 143 M CA 1.770 57.017 55.300 -0.088 0.000 1.114 143 M CB -0.561 31.932 32.600 -0.178 0.000 1.361 143 M HN 0.880 nan 8.290 nan 0.000 0.408 144 K N 1.193 121.564 120.400 -0.048 0.000 2.026 144 K HA -0.145 4.183 4.320 0.013 0.000 0.208 144 K C 1.772 178.368 176.600 -0.007 0.000 1.048 144 K CA 1.303 57.576 56.287 -0.023 0.000 0.929 144 K CB -0.145 32.343 32.500 -0.020 0.000 0.713 144 K HN 0.292 nan 8.250 nan 0.000 0.439 145 L N 0.846 122.065 121.223 -0.006 0.000 2.131 145 L HA -0.158 4.190 4.340 0.013 0.000 0.210 145 L C 2.420 179.293 176.870 0.006 0.000 1.092 145 L CA 0.939 55.782 54.840 0.004 0.000 0.759 145 L CB -0.274 41.789 42.059 0.007 0.000 0.903 145 L HN 0.231 nan 8.230 nan 0.000 0.435 146 E N 0.068 120.269 120.200 0.002 0.000 2.076 146 E HA -0.068 4.289 4.350 0.013 0.000 0.190 146 E C 2.275 178.884 176.600 0.014 0.000 0.979 146 E CA 0.994 57.398 56.400 0.007 0.000 0.807 146 E CB -0.054 29.648 29.700 0.003 0.000 0.761 146 E HN 0.478 nan 8.360 nan 0.000 0.454 147 L N -0.550 120.683 121.223 0.016 0.000 2.418 147 L HA 0.125 4.473 4.340 0.013 0.000 0.218 147 L C 1.478 178.361 176.870 0.023 0.000 1.125 147 L CA 0.594 55.451 54.840 0.029 0.000 0.835 147 L CB -0.132 41.954 42.059 0.046 0.000 0.953 147 L HN 0.266 nan 8.230 nan 0.000 0.454 148 G N 0.388 109.197 108.800 0.016 0.000 2.176 148 G HA2 -0.276 3.692 3.960 0.013 0.000 0.253 148 G HA3 -0.276 3.692 3.960 0.013 0.000 0.253 148 G C 0.234 175.143 174.900 0.014 0.000 0.979 148 G CA 0.301 45.409 45.100 0.014 0.000 0.641 148 G HN 0.517 nan 8.290 nan 0.000 0.530 149 S N -1.480 114.229 115.700 0.015 0.000 2.588 149 S HA 0.643 5.120 4.470 0.013 0.000 0.269 149 S C -0.614 173.993 174.600 0.012 0.000 1.157 149 S CA -0.042 58.167 58.200 0.015 0.000 0.824 149 S CB 2.120 65.331 63.200 0.020 0.000 1.126 149 S HN 0.749 nan 8.310 nan 0.000 0.464 150 E N 0.258 120.463 120.200 0.009 0.000 2.415 150 E HA 0.407 4.765 4.350 0.013 0.000 0.262 150 E C -1.067 175.539 176.600 0.009 0.000 1.038 150 E CA -0.375 56.026 56.400 0.002 0.000 0.921 150 E CB 0.570 30.272 29.700 0.003 0.000 0.950 150 E HN 0.489 nan 8.360 nan 0.000 0.438 151 V N 5.640 125.548 119.914 -0.011 0.000 2.495 151 V HA 0.280 4.407 4.120 0.013 0.000 0.298 151 V C -2.284 173.806 176.094 -0.006 0.000 1.031 151 V CA -2.031 60.269 62.300 0.000 0.000 0.871 151 V CB 1.575 33.345 31.823 -0.087 0.000 0.988 151 V HN 0.749 nan 8.190 nan 0.000 0.432 152 P HA 0.042 nan 4.420 nan 0.000 0.259 152 P C 0.683 177.990 177.300 0.012 0.000 1.211 152 P CA -0.020 63.102 63.100 0.037 0.000 0.810 152 P CB 0.491 32.237 31.700 0.076 0.000 0.815 153 L N 5.354 126.561 121.223 -0.027 0.000 2.043 153 L HA -0.194 4.153 4.340 0.013 0.000 0.212 153 L C 1.778 178.652 176.870 0.006 0.000 1.075 153 L CA 1.902 56.713 54.840 -0.049 0.000 0.752 153 L CB -1.206 40.812 42.059 -0.067 0.000 0.891 153 L HN 0.272 nan 8.230 nan 0.000 0.432 154 L N -1.388 119.843 121.223 0.013 0.000 2.131 154 L HA -0.146 4.202 4.340 0.013 0.000 0.210 154 L C 2.431 179.393 176.870 0.153 0.000 1.092 154 L CA 1.865 56.738 54.840 0.055 0.000 0.759 154 L CB -0.694 41.361 42.059 -0.007 0.000 0.903 154 L HN 0.263 nan 8.230 nan 0.000 0.435 155 S N -1.237 114.546 115.700 0.137 0.000 2.383 155 S HA -0.132 4.346 4.470 0.013 0.000 0.227 155 S C 1.934 176.694 174.600 0.267 0.000 1.026 155 S CA 1.336 59.661 58.200 0.208 0.000 0.981 155 S CB -0.344 63.012 63.200 0.259 0.000 0.818 155 S HN 0.354 nan 8.310 nan 0.000 0.472 156 V N 1.299 121.302 119.914 0.149 0.000 2.358 156 V HA -0.144 3.983 4.120 0.013 0.000 0.246 156 V C 1.850 177.983 176.094 0.065 0.000 1.047 156 V CA 1.722 64.022 62.300 0.001 0.000 1.035 156 V CB -0.757 30.923 31.823 -0.239 0.000 0.658 156 V HN 0.510 nan 8.190 nan 0.000 0.452 157 F N 1.429 121.359 119.950 -0.034 0.000 2.095 157 F HA -0.204 4.329 4.527 0.010 0.000 0.298 157 F C 2.619 178.425 175.800 0.010 0.000 1.104 157 F CA 1.871 59.857 58.000 -0.023 0.000 1.232 157 F CB -0.275 38.709 39.000 -0.026 0.000 0.987 157 F HN -0.053 nan 8.300 nan 0.000 0.475 158 R N -0.361 120.225 120.500 0.143 0.000 2.091 158 R HA -0.177 4.171 4.340 0.013 0.000 0.238 158 R C 2.631 178.905 176.300 -0.043 0.000 1.136 158 R CA 1.513 57.634 56.100 0.035 0.000 0.959 158 R CB -0.947 29.431 30.300 0.129 0.000 0.856 158 R HN 0.359 nan 8.270 nan 0.000 0.437 159 S N 0.919 116.641 115.700 0.037 0.000 2.353 159 S HA -0.145 4.332 4.470 0.013 0.000 0.222 159 S C 1.913 176.500 174.600 -0.023 0.000 1.035 159 S CA 1.187 59.418 58.200 0.052 0.000 1.025 159 S CB -0.200 63.126 63.200 0.210 0.000 0.902 159 S HN 0.225 nan 8.310 nan 0.000 0.440 160 L N 1.710 122.888 121.223 -0.075 0.000 2.017 160 L HA 0.020 4.367 4.340 0.013 0.000 0.208 160 L C 2.089 178.853 176.870 -0.177 0.000 1.073 160 L CA 1.648 56.417 54.840 -0.119 0.000 0.745 160 L CB -0.724 41.251 42.059 -0.142 0.000 0.894 160 L HN 0.331 nan 8.230 nan 0.000 0.432 161 I N -0.683 119.694 120.570 -0.321 0.000 2.226 161 I HA -0.260 3.918 4.170 0.013 0.000 0.245 161 I C 2.368 178.394 176.117 -0.151 0.000 1.100 161 I CA 1.556 62.669 61.300 -0.311 0.000 1.374 161 I CB -1.854 35.831 38.000 -0.526 0.000 1.057 161 I HN 0.289 nan 8.210 nan 0.000 0.413 162 T N 1.445 115.932 114.554 -0.113 0.000 2.708 162 T HA -0.132 4.225 4.350 0.013 0.000 0.266 162 T C 1.769 176.453 174.700 -0.026 0.000 1.037 162 T CA 1.378 63.449 62.100 -0.048 0.000 1.146 162 T CB -0.192 68.659 68.868 -0.028 0.000 0.865 162 T HN 0.282 nan 8.240 nan 0.000 0.435 163 N N 1.239 119.922 118.700 -0.029 0.000 2.084 163 N HA 0.020 4.768 4.740 0.013 0.000 0.190 163 N C 1.931 177.441 175.510 -0.000 0.000 1.030 163 N CA 0.901 53.945 53.050 -0.009 0.000 0.849 163 N CB -0.526 37.957 38.487 -0.007 0.000 1.012 163 N HN 0.341 nan 8.380 nan 0.000 0.423 164 L N 0.609 121.818 121.223 -0.023 0.000 2.046 164 L HA -0.179 4.169 4.340 0.013 0.000 0.208 164 L C 2.067 178.965 176.870 0.047 0.000 1.077 164 L CA 1.216 56.051 54.840 -0.009 0.000 0.747 164 L CB -0.443 41.580 42.059 -0.061 0.000 0.896 164 L HN 0.100 nan 8.230 nan 0.000 0.432 165 D N 0.005 120.425 120.400 0.034 0.000 2.117 165 D HA -0.233 4.415 4.640 0.013 0.000 0.197 165 D C 2.337 178.705 176.300 0.115 0.000 0.987 165 D CA 1.186 55.239 54.000 0.089 0.000 0.829 165 D CB 0.083 40.912 40.800 0.049 0.000 0.961 165 D HN 0.046 nan 8.370 nan 0.000 0.460 166 R N -0.253 120.288 120.500 0.069 0.000 2.073 166 R HA -0.080 4.268 4.340 0.013 0.000 0.234 166 R C 2.435 178.783 176.300 0.080 0.000 1.134 166 R CA 1.038 57.174 56.100 0.060 0.000 0.952 166 R CB -0.328 29.993 30.300 0.036 0.000 0.850 166 R HN 0.257 nan 8.270 nan 0.000 0.433 167 L N -0.358 120.918 121.223 0.089 0.000 2.046 167 L HA -0.214 4.133 4.340 0.013 0.000 0.208 167 L C 2.462 179.439 176.870 0.177 0.000 1.077 167 L CA 1.342 56.246 54.840 0.107 0.000 0.747 167 L CB -0.641 41.465 42.059 0.078 0.000 0.896 167 L HN 0.267 nan 8.230 nan 0.000 0.432 168 Y N 0.173 120.507 120.300 0.057 0.000 2.200 168 Y HA -0.230 4.327 4.550 0.013 0.000 0.290 168 Y C 2.373 178.366 175.900 0.155 0.000 1.137 168 Y CA 1.290 59.451 58.100 0.101 0.000 1.163 168 Y CB -0.110 38.380 38.460 0.051 0.000 0.988 168 Y HN -0.045 nan 8.280 nan 0.000 0.518 169 L N 0.416 121.658 121.223 0.032 0.000 2.046 169 L HA -0.254 4.094 4.340 0.013 0.000 0.208 169 L C 2.096 178.929 176.870 -0.062 0.000 1.077 169 L CA 2.173 56.973 54.840 -0.066 0.000 0.747 169 L CB -1.529 40.538 42.059 0.013 0.000 0.896 169 L HN 0.353 nan 8.230 nan 0.000 0.432 170 N N -0.111 118.595 118.700 0.011 0.000 2.270 170 N HA -0.221 4.526 4.740 0.013 0.000 0.181 170 N C 1.762 177.285 175.510 0.021 0.000 1.016 170 N CA 0.769 53.827 53.050 0.013 0.000 0.870 170 N CB -0.202 38.309 38.487 0.041 0.000 0.979 170 N HN 0.192 nan 8.380 nan 0.000 0.431 171 F N 0.955 120.850 119.950 -0.091 0.000 2.171 171 F HA -0.005 4.530 4.527 0.014 0.000 0.300 171 F C 1.652 177.369 175.800 -0.138 0.000 1.090 171 F CA 1.122 59.072 58.000 -0.083 0.000 1.293 171 F CB -0.223 38.754 39.000 -0.038 0.000 1.013 171 F HN 0.047 nan 8.300 nan 0.000 0.486 172 L N -0.066 120.994 121.223 -0.273 0.000 2.131 172 L HA -0.201 4.146 4.340 0.013 0.000 0.210 172 L C 2.277 178.981 176.870 -0.277 0.000 1.092 172 L CA 1.487 56.117 54.840 -0.350 0.000 0.759 172 L CB -0.598 41.277 42.059 -0.306 0.000 0.903 172 L HN 0.138 nan 8.230 nan 0.000 0.435 173 K N -0.311 119.971 120.400 -0.197 0.000 2.099 173 K HA 0.065 4.392 4.320 0.013 0.000 0.203 173 K C 0.303 176.812 176.600 -0.152 0.000 1.047 173 K CA 0.632 56.833 56.287 -0.143 0.000 0.963 173 K CB 0.190 32.636 32.500 -0.089 0.000 0.759 173 K HN 0.208 nan 8.250 nan 0.000 0.451 174 N N 1.498 120.110 118.700 -0.146 0.000 2.762 174 N HA 0.121 4.869 4.740 0.013 0.000 0.252 174 N C -2.399 173.026 175.510 -0.142 0.000 1.269 174 N CA -1.074 51.902 53.050 -0.123 0.000 0.799 174 N CB 1.528 39.979 38.487 -0.060 0.000 1.173 174 N HN -0.010 nan 8.380 nan 0.000 0.516 175 P HA -0.084 nan 4.420 nan 0.000 0.226 175 P C 1.098 178.406 177.300 0.013 0.000 1.146 175 P CA 0.842 63.736 63.100 -0.344 0.000 0.773 175 P CB 0.454 31.808 31.700 -0.577 0.000 0.772 176 M N -0.676 118.912 119.600 -0.021 0.000 2.476 176 M HA -0.002 4.485 4.480 0.013 0.000 0.262 176 M C 1.211 177.533 176.300 0.037 0.000 1.111 176 M CA 0.976 56.282 55.300 0.010 0.000 1.127 176 M CB -1.325 31.254 32.600 -0.035 0.000 1.376 176 M HN -0.129 nan 8.290 nan 0.000 0.465 177 D N 1.040 121.463 120.400 0.039 0.000 2.158 177 D HA -0.176 4.472 4.640 0.013 0.000 0.197 177 D C 1.795 178.128 176.300 0.056 0.000 0.995 177 D CA 0.989 55.013 54.000 0.039 0.000 0.846 177 D CB -0.259 40.563 40.800 0.037 0.000 0.941 177 D HN 0.255 nan 8.370 nan 0.000 0.456 178 I N 0.405 121.042 120.570 0.112 0.000 2.361 178 I HA -0.186 3.992 4.170 0.013 0.000 0.251 178 I C 1.875 177.997 176.117 0.009 0.000 1.133 178 I CA 0.967 62.324 61.300 0.095 0.000 1.413 178 I CB -0.116 37.989 38.000 0.176 0.000 1.073 178 I HN 0.008 nan 8.210 nan 0.000 0.424 179 L N 0.233 121.458 121.223 0.004 0.000 2.083 179 L HA -0.219 4.128 4.340 0.013 0.000 0.209 179 L C 2.251 179.069 176.870 -0.086 0.000 1.083 179 L CA 1.239 56.028 54.840 -0.085 0.000 0.752 179 L CB -0.992 41.050 42.059 -0.028 0.000 0.899 179 L HN 0.329 nan 8.230 nan 0.000 0.433 180 N N 0.277 118.954 118.700 -0.039 0.000 2.188 180 N HA -0.129 4.619 4.740 0.013 0.000 0.184 180 N C 1.968 177.456 175.510 -0.038 0.000 1.018 180 N CA 1.214 54.245 53.050 -0.032 0.000 0.858 180 N CB -0.175 38.304 38.487 -0.014 0.000 0.989 180 N HN 0.351 nan 8.380 nan 0.000 0.426 181 L N 0.615 121.818 121.223 -0.034 0.000 2.093 181 L HA -0.081 4.267 4.340 0.013 0.000 0.208 181 L C 2.304 179.141 176.870 -0.055 0.000 1.085 181 L CA 0.636 55.458 54.840 -0.029 0.000 0.755 181 L CB -0.418 41.636 42.059 -0.009 0.000 0.904 181 L HN -0.051 nan 8.230 nan 0.000 0.435 182 V N -0.062 119.785 119.914 -0.112 0.000 2.307 182 V HA -0.249 3.879 4.120 0.013 0.000 0.245 182 V C 2.632 178.659 176.094 -0.111 0.000 1.045 182 V CA 1.638 63.835 62.300 -0.171 0.000 1.024 182 V CB -0.594 30.955 31.823 -0.457 0.000 0.651 182 V HN 0.415 nan 8.190 nan 0.000 0.449 183 R N 0.236 120.675 120.500 -0.101 0.000 2.091 183 R HA -0.179 4.169 4.340 0.013 0.000 0.238 183 R C 1.936 178.219 176.300 -0.029 0.000 1.136 183 R CA 1.790 57.858 56.100 -0.054 0.000 0.959 183 R CB -0.537 29.737 30.300 -0.043 0.000 0.856 183 R HN 0.550 nan 8.270 nan 0.000 0.437 184 D N -0.022 120.361 120.400 -0.028 0.000 2.312 184 D HA -0.061 4.586 4.640 0.013 0.000 0.211 184 D C 0.745 177.037 176.300 -0.014 0.000 0.964 184 D CA 0.868 54.858 54.000 -0.017 0.000 0.877 184 D CB -0.059 40.732 40.800 -0.015 0.000 0.924 184 D HN 0.235 nan 8.370 nan 0.000 0.515 185 N N 0.132 118.822 118.700 -0.017 0.000 2.197 185 N HA 0.103 4.851 4.740 0.013 0.000 0.228 185 N C 0.270 175.778 175.510 -0.003 0.000 1.212 185 N CA -0.012 53.032 53.050 -0.012 0.000 0.883 185 N CB 1.080 39.561 38.487 -0.010 0.000 1.107 185 N HN 0.330 nan 8.380 nan 0.000 0.519 186 M N -0.985 118.619 119.600 0.007 0.000 2.598 186 M HA 0.544 5.032 4.480 0.013 0.000 0.317 186 M C -0.513 175.813 176.300 0.044 0.000 1.201 186 M CA -0.629 54.697 55.300 0.043 0.000 0.971 186 M CB 1.494 34.138 32.600 0.073 0.000 1.657 186 M HN -0.267 nan 8.290 nan 0.000 0.470 187 I N 3.327 123.943 120.570 0.076 0.000 2.436 187 I HA 0.277 4.455 4.170 0.013 0.000 0.289 187 I C -0.607 175.597 176.117 0.145 0.000 1.083 187 I CA -0.033 61.303 61.300 0.059 0.000 1.372 187 I CB 0.082 38.076 38.000 -0.009 0.000 1.408 187 I HN 0.611 nan 8.210 nan 0.000 0.516 188 L N 4.329 125.610 121.223 0.097 0.000 2.322 188 L HA 0.622 4.970 4.340 0.013 0.000 0.252 188 L C 0.948 177.870 176.870 0.088 0.000 1.055 188 L CA -0.778 54.122 54.840 0.099 0.000 0.849 188 L CB 1.830 43.923 42.059 0.056 0.000 1.446 188 L HN 0.736 nan 8.230 nan 0.000 0.416 189 G N 0.629 109.476 108.800 0.078 0.000 2.148 189 G HA2 -0.185 3.782 3.960 0.013 0.000 0.254 189 G HA3 -0.185 3.782 3.960 0.013 0.000 0.254 189 G C -0.266 174.684 174.900 0.084 0.000 0.981 189 G CA 0.291 45.431 45.100 0.066 0.000 0.670 189 G HN 0.759 nan 8.290 nan 0.000 0.528 190 V N -3.497 116.493 119.914 0.128 0.000 2.960 190 V HA 0.860 4.987 4.120 0.013 0.000 0.315 190 V C 0.518 176.713 176.094 0.169 0.000 1.087 190 V CA -1.427 60.963 62.300 0.149 0.000 0.982 190 V CB 1.757 33.697 31.823 0.195 0.000 1.039 190 V HN 0.444 nan 8.190 nan 0.000 0.437 191 R N 1.041 121.629 120.500 0.145 0.000 2.490 191 R HA 0.682 5.029 4.340 0.013 0.000 0.280 191 R C -0.566 175.826 176.300 0.154 0.000 1.077 191 R CA 0.144 56.316 56.100 0.120 0.000 1.065 191 R CB 1.282 31.630 30.300 0.081 0.000 1.003 191 R HN 1.129 nan 8.270 nan 0.000 0.470 192 V N -0.092 119.865 119.914 0.072 0.000 3.159 192 V HA 0.581 4.709 4.120 0.013 0.000 0.308 192 V C -1.317 174.727 176.094 -0.083 0.000 1.190 192 V CA -1.111 61.177 62.300 -0.020 0.000 1.037 192 V CB 1.994 33.744 31.823 -0.122 0.000 1.060 192 V HN 0.778 nan 8.190 nan 0.000 0.437 193 K N 2.225 122.537 120.400 -0.145 0.000 2.323 193 K HA 0.647 4.974 4.320 0.013 0.000 0.259 193 K C -1.492 174.929 176.600 -0.299 0.000 0.947 193 K CA -0.829 55.340 56.287 -0.195 0.000 0.819 193 K CB 1.662 34.090 32.500 -0.119 0.000 1.109 193 K HN 0.724 nan 8.250 nan 0.000 0.429 194 I N 6.290 126.537 120.570 -0.540 0.000 2.312 194 I HA 0.246 4.424 4.170 0.013 0.000 0.290 194 I C -0.184 175.686 176.117 -0.411 0.000 1.008 194 I CA -0.660 60.301 61.300 -0.566 0.000 1.226 194 I CB 0.942 38.311 38.000 -1.052 0.000 1.371 194 I HN 0.560 nan 8.210 nan 0.000 0.468 195 L N 6.279 127.384 121.223 -0.197 0.000 2.275 195 L HA 0.759 5.107 4.340 0.013 0.000 0.288 195 L C 0.769 177.608 176.870 -0.053 0.000 1.046 195 L CA -0.029 54.746 54.840 -0.109 0.000 0.805 195 L CB 1.532 43.550 42.059 -0.068 0.000 1.193 195 L HN 0.829 nan 8.230 nan 0.000 0.426 196 G N 1.706 110.492 108.800 -0.024 0.000 2.929 196 G HA2 0.059 4.027 3.960 0.013 0.000 0.123 196 G HA3 0.059 4.027 3.960 0.013 0.000 0.123 196 G C -0.191 174.723 174.900 0.023 0.000 1.212 196 G CA -0.084 45.023 45.100 0.012 0.000 1.238 196 G HN 0.407 nan 8.290 nan 0.000 0.617 197 D N 0.847 121.273 120.400 0.044 0.000 2.096 197 D HA 0.090 4.737 4.640 0.013 0.000 0.207 197 D C 1.525 177.856 176.300 0.050 0.000 0.976 197 D CA 1.541 55.565 54.000 0.040 0.000 0.875 197 D CB -0.590 40.236 40.800 0.044 0.000 1.009 197 D HN 0.432 nan 8.370 nan 0.000 0.449 198 G N 1.255 110.105 108.800 0.083 0.000 2.741 198 G HA2 0.342 4.310 3.960 0.013 0.000 0.336 198 G HA3 0.342 4.310 3.960 0.013 0.000 0.336 198 G C 0.104 175.101 174.900 0.162 0.000 1.022 198 G CA -0.315 44.845 45.100 0.101 0.000 1.193 198 G HN 0.176 nan 8.290 nan 0.000 0.455 199 S N 1.383 117.130 115.700 0.079 0.000 2.559 199 S HA 0.582 5.059 4.470 0.013 0.000 0.282 199 S C -0.128 174.536 174.600 0.107 0.000 1.336 199 S CA -0.117 58.084 58.200 0.002 0.000 1.037 199 S CB 0.392 63.563 63.200 -0.049 0.000 0.853 199 S HN 1.141 nan 8.310 nan 0.000 0.523 200 F N -1.800 118.147 119.950 -0.004 0.000 2.686 200 F HA 0.820 5.356 4.527 0.014 0.000 0.311 200 F C -0.842 174.953 175.800 -0.009 0.000 1.128 200 F CA -1.211 56.785 58.000 -0.007 0.000 0.946 200 F CB 1.100 40.094 39.000 -0.010 0.000 1.336 200 F HN 0.582 nan 8.300 nan 0.000 0.457 201 E N 0.085 120.418 120.200 0.222 0.000 2.299 201 E HA 0.787 5.145 4.350 0.013 0.000 0.265 201 E C -0.549 176.170 176.600 0.197 0.000 0.911 201 E CA -1.277 55.191 56.400 0.114 0.000 0.789 201 E CB 2.520 32.255 29.700 0.058 0.000 1.246 201 E HN 1.126 nan 8.360 nan 0.000 0.427 202 G N 0.689 109.566 108.800 0.127 0.000 2.320 202 G HA2 0.250 4.218 3.960 0.013 0.000 0.296 202 G HA3 0.250 4.218 3.960 0.013 0.000 0.296 202 G C -1.638 173.310 174.900 0.081 0.000 1.306 202 G CA -0.870 44.298 45.100 0.114 0.000 0.836 202 G HN 0.271 nan 8.290 nan 0.000 0.517 203 I N 1.494 122.104 120.570 0.066 0.000 2.365 203 I HA 0.499 4.677 4.170 0.013 0.000 0.291 203 I C 1.095 177.241 176.117 0.048 0.000 1.004 203 I CA -0.684 60.652 61.300 0.061 0.000 1.311 203 I CB 0.961 38.990 38.000 0.048 0.000 1.401 203 I HN 0.719 nan 8.210 nan 0.000 0.491 204 A N 6.873 129.727 122.820 0.057 0.000 2.410 204 A HA 0.222 4.550 4.320 0.013 0.000 0.292 204 A C 1.109 178.708 177.584 0.024 0.000 1.232 204 A CA -0.272 51.779 52.037 0.023 0.000 0.893 204 A CB -0.052 18.981 19.000 0.056 0.000 1.131 204 A HN 0.727 nan 8.150 nan 0.000 0.530 205 E N 1.163 121.362 120.200 -0.002 0.000 2.086 205 E HA 0.050 4.408 4.350 0.013 0.000 0.190 205 E C 0.087 176.684 176.600 -0.005 0.000 0.975 205 E CA 1.064 57.465 56.400 0.002 0.000 0.813 205 E CB 0.203 29.901 29.700 -0.003 0.000 0.768 205 E HN 0.871 nan 8.360 nan 0.000 0.457 206 D N -1.483 118.900 120.400 -0.028 0.000 2.827 206 D HA 0.199 4.847 4.640 0.013 0.000 0.336 206 D C -1.562 174.706 176.300 -0.053 0.000 1.374 206 D CA -0.584 53.400 54.000 -0.026 0.000 0.794 206 D CB 0.536 41.330 40.800 -0.010 0.000 1.364 206 D HN -0.036 nan 8.370 nan 0.000 0.464 207 I N -0.713 119.840 120.570 -0.027 0.000 2.530 207 I HA 0.686 4.864 4.170 0.013 0.000 0.297 207 I C -0.361 175.780 176.117 0.041 0.000 1.011 207 I CA -0.863 60.436 61.300 -0.001 0.000 1.107 207 I CB 1.775 39.793 38.000 0.030 0.000 1.285 207 I HN 0.304 nan 8.210 nan 0.000 0.436 208 D N 3.320 123.777 120.400 0.094 0.000 2.511 208 D HA 0.058 4.706 4.640 0.013 0.000 0.276 208 D C 0.693 177.092 176.300 0.165 0.000 1.220 208 D CA -0.279 53.796 54.000 0.125 0.000 1.077 208 D CB 0.258 41.148 40.800 0.149 0.000 1.126 208 D HN 0.729 nan 8.370 nan 0.000 0.583 209 D N -1.088 119.422 120.400 0.184 0.000 2.384 209 D HA -0.161 4.487 4.640 0.013 0.000 0.222 209 D C 0.931 177.244 176.300 0.023 0.000 0.976 209 D CA 0.546 54.602 54.000 0.093 0.000 0.915 209 D CB -0.412 40.419 40.800 0.051 0.000 0.896 209 D HN 0.292 nan 8.370 nan 0.000 0.523 210 F N -0.206 119.821 119.950 0.128 0.000 2.678 210 F HA 0.362 4.896 4.527 0.012 0.000 0.305 210 F C 2.033 177.985 175.800 0.253 0.000 1.090 210 F CA 0.236 58.337 58.000 0.169 0.000 1.272 210 F CB 0.938 40.028 39.000 0.151 0.000 1.060 210 F HN 0.160 nan 8.300 nan 0.000 0.576 211 G N 0.899 109.951 108.800 0.420 0.000 2.176 211 G HA2 -0.288 3.680 3.960 0.013 0.000 0.253 211 G HA3 -0.288 3.680 3.960 0.013 0.000 0.253 211 G C 0.483 175.765 174.900 0.636 0.000 0.979 211 G CA -0.475 44.958 45.100 0.556 0.000 0.641 211 G HN 0.288 nan 8.290 nan 0.000 0.530 212 R N -0.413 120.352 120.500 0.442 0.000 2.543 212 R HA 0.447 4.795 4.340 0.013 0.000 0.277 212 R C 0.292 176.615 176.300 0.038 0.000 1.074 212 R CA -0.603 55.693 56.100 0.327 0.000 1.076 212 R CB 0.787 31.211 30.300 0.207 0.000 0.993 212 R HN 0.214 nan 8.270 nan 0.000 0.459 213 L N 4.377 125.361 121.223 -0.398 0.000 2.319 213 L HA 0.200 4.548 4.340 0.013 0.000 0.280 213 L C -0.560 176.113 176.870 -0.328 0.000 1.099 213 L CA 0.133 54.539 54.840 -0.724 0.000 0.828 213 L CB 0.670 41.768 42.059 -1.602 0.000 1.150 213 L HN 0.424 nan 8.230 nan 0.000 0.442 214 I N 6.813 127.265 120.570 -0.196 0.000 2.304 214 I HA 0.276 4.453 4.170 0.013 0.000 0.291 214 I C -0.111 175.963 176.117 -0.072 0.000 1.018 214 I CA -0.343 60.900 61.300 -0.095 0.000 1.260 214 I CB 0.794 38.765 38.000 -0.049 0.000 1.390 214 I HN 0.387 nan 8.210 nan 0.000 0.475 215 I N 6.489 127.040 120.570 -0.031 0.000 2.433 215 I HA 0.369 4.546 4.170 0.013 0.000 0.292 215 I C 0.396 176.522 176.117 0.015 0.000 1.001 215 I CA -0.690 60.626 61.300 0.027 0.000 1.119 215 I CB 1.750 39.854 38.000 0.173 0.000 1.289 215 I HN 0.520 nan 8.210 nan 0.000 0.438 216 R N 6.020 126.533 120.500 0.022 0.000 2.215 216 R HA 0.503 4.850 4.340 0.013 0.000 0.336 216 R C -1.173 175.142 176.300 0.025 0.000 0.996 216 R CA -0.703 55.402 56.100 0.008 0.000 0.847 216 R CB 0.747 31.051 30.300 0.008 0.000 1.127 216 R HN 0.372 nan 8.270 nan 0.000 0.465 217 L N 3.363 124.589 121.223 0.005 0.000 2.453 217 L HA 0.070 4.418 4.340 0.013 0.000 0.261 217 L C 1.332 178.211 176.870 0.015 0.000 1.179 217 L CA 0.358 55.211 54.840 0.022 0.000 0.813 217 L CB 0.817 42.864 42.059 -0.020 0.000 1.110 217 L HN 0.640 nan 8.230 nan 0.000 0.466 218 D N -0.203 120.212 120.400 0.026 0.000 2.190 218 D HA -0.175 4.473 4.640 0.013 0.000 0.200 218 D C 1.952 178.256 176.300 0.007 0.000 0.992 218 D CA 1.665 55.676 54.000 0.018 0.000 0.854 218 D CB 0.025 40.838 40.800 0.023 0.000 0.936 218 D HN 0.705 nan 8.370 nan 0.000 0.462 219 S N -1.000 114.700 115.700 -0.000 0.000 2.515 219 S HA 0.108 4.586 4.470 0.013 0.000 0.231 219 S C 1.819 176.411 174.600 -0.013 0.000 0.987 219 S CA 1.161 59.356 58.200 -0.008 0.000 0.936 219 S CB 0.218 63.409 63.200 -0.016 0.000 0.766 219 S HN 0.368 nan 8.310 nan 0.000 0.528 220 G N 0.891 109.683 108.800 -0.013 0.000 2.232 220 G HA2 -0.288 3.680 3.960 0.013 0.000 0.226 220 G HA3 -0.288 3.680 3.960 0.013 0.000 0.226 220 G C -0.102 174.780 174.900 -0.029 0.000 0.996 220 G CA 0.118 45.209 45.100 -0.016 0.000 0.626 220 G HN 0.800 nan 8.290 nan 0.000 0.509 221 E N 0.694 120.869 120.200 -0.042 0.000 2.442 221 E HA 0.358 4.715 4.350 0.013 0.000 0.262 221 E C -0.148 176.406 176.600 -0.077 0.000 1.004 221 E CA -0.020 56.341 56.400 -0.066 0.000 0.928 221 E CB 0.635 30.280 29.700 -0.091 0.000 0.937 221 E HN 0.227 nan 8.360 nan 0.000 0.446 222 V N 5.250 125.116 119.914 -0.080 0.000 2.417 222 V HA 0.328 4.456 4.120 0.013 0.000 0.291 222 V C -0.134 175.891 176.094 -0.115 0.000 1.024 222 V CA -0.573 61.680 62.300 -0.078 0.000 0.861 222 V CB 1.538 33.331 31.823 -0.049 0.000 0.985 222 V HN 0.649 nan 8.190 nan 0.000 0.436 223 K N 3.762 124.077 120.400 -0.141 0.000 2.259 223 K HA 0.637 4.965 4.320 0.013 0.000 0.249 223 K C -0.977 175.575 176.600 -0.081 0.000 0.942 223 K CA -0.938 55.244 56.287 -0.176 0.000 0.816 223 K CB 2.583 34.831 32.500 -0.420 0.000 1.155 223 K HN 0.518 nan 8.250 nan 0.000 0.428 224 K N 1.893 122.261 120.400 -0.053 0.000 2.339 224 K HA 0.316 4.644 4.320 0.013 0.000 0.264 224 K C -0.810 175.804 176.600 0.024 0.000 0.986 224 K CA -0.719 55.555 56.287 -0.022 0.000 0.866 224 K CB 1.784 34.274 32.500 -0.016 0.000 1.103 224 K HN 0.194 nan 8.250 nan 0.000 0.441 225 V N 5.128 125.043 119.914 0.001 0.000 2.432 225 V HA 0.328 4.455 4.120 0.013 0.000 0.275 225 V C 0.223 176.469 176.094 0.253 0.000 1.043 225 V CA -0.672 61.674 62.300 0.077 0.000 0.925 225 V CB 0.836 32.605 31.823 -0.089 0.000 0.985 225 V HN 0.652 nan 8.190 nan 0.000 0.466 226 I N 5.419 126.194 120.570 0.342 0.000 2.359 226 I HA 0.334 4.512 4.170 0.013 0.000 0.294 226 I C -0.126 176.306 176.117 0.526 0.000 0.987 226 I CA -0.880 60.690 61.300 0.451 0.000 1.225 226 I CB 1.354 39.504 38.000 0.250 0.000 1.366 226 I HN 0.732 nan 8.210 nan 0.000 0.466 227 Y N 4.982 125.475 120.300 0.321 0.000 2.480 227 Y HA 0.626 5.184 4.550 0.013 0.000 0.338 227 Y C 0.705 176.616 175.900 0.018 0.000 1.220 227 Y CA -0.364 57.758 58.100 0.037 0.000 1.430 227 Y CB 0.453 38.735 38.460 -0.298 0.000 1.311 227 Y HN 0.776 nan 8.280 nan 0.000 0.575 228 G N 1.980 110.621 108.800 -0.265 0.000 3.400 228 G HA2 -0.143 3.824 3.960 0.013 0.000 0.111 228 G HA3 -0.143 3.824 3.960 0.013 0.000 0.111 228 G C -0.237 174.578 174.900 -0.142 0.000 2.370 228 G CA 0.052 44.949 45.100 -0.338 0.000 1.153 228 G HN 0.554 nan 8.290 nan 0.000 0.329 229 D N 1.724 122.081 120.400 -0.071 0.000 2.894 229 D HA 0.461 5.108 4.640 0.013 0.000 0.273 229 D C 0.196 176.500 176.300 0.006 0.000 1.328 229 D CA 0.572 54.552 54.000 -0.033 0.000 0.845 229 D CB 1.440 42.224 40.800 -0.027 0.000 1.072 229 D HN 0.764 nan 8.370 nan 0.000 0.484 230 V N -2.260 117.670 119.914 0.026 0.000 3.147 230 V HA 0.795 4.923 4.120 0.013 0.000 0.306 230 V C -0.480 175.647 176.094 0.055 0.000 1.209 230 V CA -0.946 61.387 62.300 0.055 0.000 1.023 230 V CB 2.108 34.004 31.823 0.122 0.000 1.059 230 V HN 0.063 nan 8.190 nan 0.000 0.435 231 S N 2.458 118.178 115.700 0.033 0.000 2.570 231 S HA 0.862 5.340 4.470 0.013 0.000 0.286 231 S C -1.015 173.588 174.600 0.005 0.000 1.099 231 S CA -0.755 57.459 58.200 0.022 0.000 0.913 231 S CB 1.953 65.149 63.200 -0.007 0.000 1.085 231 S HN 1.499 nan 8.310 nan 0.000 0.480 232 L N 1.813 123.038 121.223 0.003 0.000 2.322 232 L HA 0.742 5.090 4.340 0.013 0.000 0.281 232 L C -0.996 175.768 176.870 -0.176 0.000 1.014 232 L CA -0.641 54.148 54.840 -0.084 0.000 0.815 232 L CB 1.189 43.235 42.059 -0.021 0.000 1.247 232 L HN 0.685 nan 8.230 nan 0.000 0.421 233 R N 4.247 124.614 120.500 -0.222 0.000 2.621 233 R HA 0.438 4.786 4.340 0.013 0.000 0.292 233 R C -1.364 174.812 176.300 -0.207 0.000 0.969 233 R CA -0.590 55.412 56.100 -0.164 0.000 0.887 233 R CB 1.767 32.028 30.300 -0.066 0.000 1.180 233 R HN 0.426 nan 8.270 nan 0.000 0.450 234 F N 2.058 122.051 119.950 0.072 0.000 2.375 234 F HA 0.405 4.942 4.527 0.016 0.000 0.333 234 F C 1.093 176.899 175.800 0.010 0.000 1.104 234 F CA -0.318 57.724 58.000 0.071 0.000 1.149 234 F CB 0.679 39.766 39.000 0.146 0.000 1.190 234 F HN 0.144 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.344 121.223 0.201 0.000 2.949 235 L HA 0.000 4.348 4.340 0.013 0.000 0.249 235 L CA 0.000 54.890 54.840 0.084 0.000 0.813 235 L CB 0.000 42.095 42.059 0.060 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502