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 2uug_1_B DATA FIRST_RESID 5 DATA SEQUENCE LTWHDVLAEE KQQPYFLNTL QTVASERQSG VTIYPPQKDV FNAFRFTELG DATA SEQUENCE DVKVVILGQD PYHGPGQAHG LAFSVRPGIA IPPSLLNMYK ELENTIPGFT DATA SEQUENCE RPNHGYLESW ARQGVLLLNT VLTVRAGQAH SHASLGWETF TDKVISLINQ DATA SEQUENCE HREGVVFLLW GSHAQKKGAI IDKQRHHVLK APDPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQRG ETPIDWMPVL PA 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.793 176.870 -0.128 0.000 1.165 5 L CA 0.000 54.776 54.840 -0.108 0.000 0.813 5 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 6 T N -4.894 109.600 114.554 -0.100 0.000 2.901 6 T HA 0.337 4.687 4.350 -0.000 0.000 0.293 6 T C 0.485 175.173 174.700 -0.020 0.000 1.084 6 T CA -0.257 61.789 62.100 -0.090 0.000 1.008 6 T CB 0.711 69.598 68.868 0.032 0.000 1.170 6 T HN 0.228 nan 8.240 nan 0.000 0.509 7 W N -0.387 121.003 121.300 0.150 0.000 2.338 7 W HA -0.067 4.593 4.660 -0.000 0.000 0.304 7 W C 2.528 179.098 176.519 0.085 0.000 1.212 7 W CA 1.298 58.730 57.345 0.145 0.000 1.264 7 W CB -0.448 29.136 29.460 0.207 0.000 1.142 7 W HN 0.985 nan 8.180 nan 0.000 0.512 8 H N 0.428 119.641 119.070 0.239 0.000 2.387 8 H HA -0.183 4.372 4.556 -0.000 0.000 0.299 8 H C 1.625 176.998 175.328 0.074 0.000 1.099 8 H CA 2.338 58.455 56.048 0.115 0.000 1.315 8 H CB -0.162 29.648 29.762 0.080 0.000 1.380 8 H HN -0.022 nan 8.280 nan 0.000 0.513 9 D N -0.604 119.898 120.400 0.170 0.000 2.137 9 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 9 D C 2.409 178.741 176.300 0.052 0.000 0.970 9 D CA 1.487 55.540 54.000 0.088 0.000 0.837 9 D CB -0.440 40.394 40.800 0.057 0.000 0.981 9 D HN 0.461 nan 8.370 nan 0.000 0.475 10 V N -0.668 119.302 119.914 0.093 0.000 2.407 10 V HA -0.036 4.084 4.120 -0.000 0.000 0.245 10 V C 2.319 178.492 176.094 0.131 0.000 1.041 10 V CA 0.899 63.282 62.300 0.139 0.000 1.040 10 V CB -0.983 30.981 31.823 0.234 0.000 0.671 10 V HN 0.058 nan 8.190 nan 0.000 0.455 11 L N 0.736 122.036 121.223 0.129 0.000 2.478 11 L HA 0.180 4.520 4.340 -0.000 0.000 0.223 11 L C 2.917 179.746 176.870 -0.068 0.000 1.140 11 L CA 0.795 55.662 54.840 0.045 0.000 0.842 11 L CB -0.796 41.283 42.059 0.034 0.000 0.953 11 L HN 0.417 nan 8.230 nan 0.000 0.452 12 A N 0.362 123.129 122.820 -0.089 0.000 1.986 12 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 12 A C 2.210 179.744 177.584 -0.084 0.000 1.171 12 A CA 1.618 53.575 52.037 -0.134 0.000 0.640 12 A CB -0.226 18.700 19.000 -0.122 0.000 0.811 12 A HN 0.388 nan 8.150 nan 0.000 0.451 13 E N -0.672 119.506 120.200 -0.036 0.000 2.107 13 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 13 E C 1.862 178.450 176.600 -0.020 0.000 0.982 13 E CA 1.360 57.754 56.400 -0.011 0.000 0.809 13 E CB -0.260 29.453 29.700 0.023 0.000 0.756 13 E HN 0.733 nan 8.360 nan 0.000 0.459 14 E N 1.182 121.359 120.200 -0.038 0.000 2.285 14 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 14 E C 1.270 177.706 176.600 -0.273 0.000 0.997 14 E CA 0.658 57.024 56.400 -0.058 0.000 0.845 14 E CB 0.114 29.824 29.700 0.016 0.000 0.782 14 E HN 0.053 nan 8.360 nan 0.000 0.491 15 K N -0.091 120.115 120.400 -0.323 0.000 2.525 15 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 15 K C 1.039 177.620 176.600 -0.031 0.000 1.029 15 K CA 0.408 56.490 56.287 -0.340 0.000 1.029 15 K CB 0.243 32.578 32.500 -0.274 0.000 0.814 15 K HN 0.189 nan 8.250 nan 0.000 0.503 16 Q N -0.075 119.692 119.800 -0.054 0.000 2.189 16 Q HA 0.085 4.425 4.340 -0.000 0.000 0.223 16 Q C -0.213 175.775 176.000 -0.020 0.000 0.828 16 Q CA -0.143 55.645 55.803 -0.024 0.000 0.967 16 Q CB 0.895 29.618 28.738 -0.026 0.000 1.139 16 Q HN 0.160 nan 8.270 nan 0.000 0.497 17 Q N 0.892 120.673 119.800 -0.032 0.000 2.352 17 Q HA 0.070 4.410 4.340 -0.000 0.000 0.260 17 Q C -1.792 174.157 176.000 -0.086 0.000 0.976 17 Q CA -1.383 54.413 55.803 -0.011 0.000 0.881 17 Q CB 0.574 29.354 28.738 0.071 0.000 1.235 17 Q HN -0.007 nan 8.270 nan 0.000 0.419 18 P HA -0.225 nan 4.420 nan 0.000 0.214 18 P C 1.282 178.524 177.300 -0.097 0.000 1.163 18 P CA 1.658 64.736 63.100 -0.037 0.000 0.889 18 P CB -0.265 31.450 31.700 0.024 0.000 0.790 19 Y N -1.290 119.007 120.300 -0.006 0.000 2.151 19 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 19 Y C 2.141 177.999 175.900 -0.070 0.000 1.166 19 Y CA 1.195 59.274 58.100 -0.034 0.000 1.163 19 Y CB -1.738 36.722 38.460 0.001 0.000 0.974 19 Y HN -0.090 nan 8.280 nan 0.000 0.511 20 F N 0.827 119.935 119.950 -1.403 0.000 2.163 20 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 20 F C 1.881 177.341 175.800 -0.568 0.000 1.094 20 F CA 1.348 58.722 58.000 -1.042 0.000 1.290 20 F CB -0.429 37.930 39.000 -1.068 0.000 1.017 20 F HN 0.098 nan 8.300 nan 0.000 0.483 21 L N -0.025 120.901 121.223 -0.496 0.000 2.141 21 L HA -0.182 4.157 4.340 -0.000 0.000 0.209 21 L C 1.859 178.494 176.870 -0.391 0.000 1.094 21 L CA 1.522 56.109 54.840 -0.421 0.000 0.763 21 L CB -0.806 41.133 42.059 -0.199 0.000 0.908 21 L HN 0.175 nan 8.230 nan 0.000 0.437 22 N N -1.160 117.340 118.700 -0.333 0.000 2.270 22 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 22 N C 1.690 176.997 175.510 -0.338 0.000 1.016 22 N CA 1.352 54.245 53.050 -0.262 0.000 0.870 22 N CB 0.106 38.488 38.487 -0.176 0.000 0.979 22 N HN 0.159 nan 8.380 nan 0.000 0.431 23 T N 1.175 115.444 114.554 -0.475 0.000 2.674 23 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 23 T C 1.873 176.213 174.700 -0.599 0.000 1.039 23 T CA 0.856 62.593 62.100 -0.605 0.000 1.150 23 T CB -0.345 68.012 68.868 -0.851 0.000 0.864 23 T HN 0.137 nan 8.240 nan 0.000 0.427 24 L N 1.269 122.083 121.223 -0.683 0.000 2.042 24 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 24 L C 2.886 179.610 176.870 -0.243 0.000 1.076 24 L CA 1.782 56.361 54.840 -0.435 0.000 0.749 24 L CB -0.801 40.969 42.059 -0.481 0.000 0.893 24 L HN 0.468 nan 8.230 nan 0.000 0.432 25 Q N -0.935 118.715 119.800 -0.251 0.000 2.435 25 Q HA -0.091 4.249 4.340 -0.000 0.000 0.207 25 Q C 1.629 177.544 176.000 -0.142 0.000 0.956 25 Q CA 1.387 57.093 55.803 -0.162 0.000 0.917 25 Q CB -0.116 28.534 28.738 -0.147 0.000 0.997 25 Q HN 0.275 nan 8.270 nan 0.000 0.497 26 T N 0.059 114.502 114.554 -0.185 0.000 2.937 26 T HA -0.003 4.346 4.350 -0.000 0.000 0.260 26 T C 1.838 176.462 174.700 -0.125 0.000 1.051 26 T CA 0.962 62.962 62.100 -0.167 0.000 1.141 26 T CB 0.010 68.743 68.868 -0.225 0.000 0.879 26 T HN 0.122 nan 8.240 nan 0.000 0.459 27 V N 1.917 121.768 119.914 -0.106 0.000 2.270 27 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 27 V C 2.920 179.031 176.094 0.028 0.000 1.043 27 V CA 1.763 64.079 62.300 0.027 0.000 1.014 27 V CB -1.162 30.746 31.823 0.142 0.000 0.645 27 V HN 0.500 nan 8.190 nan 0.000 0.447 28 A N -0.599 122.219 122.820 -0.005 0.000 1.978 28 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 28 A C 2.552 180.128 177.584 -0.014 0.000 1.170 28 A CA 2.259 54.294 52.037 -0.004 0.000 0.636 28 A CB -0.768 18.221 19.000 -0.019 0.000 0.810 28 A HN 0.507 nan 8.150 nan 0.000 0.448 29 S N -0.304 115.377 115.700 -0.033 0.000 2.351 29 S HA -0.232 4.237 4.470 -0.000 0.000 0.220 29 S C 1.900 176.489 174.600 -0.019 0.000 1.035 29 S CA 1.795 59.974 58.200 -0.034 0.000 1.031 29 S CB -0.433 62.735 63.200 -0.053 0.000 0.928 29 S HN 0.668 nan 8.310 nan 0.000 0.433 30 E N 0.325 120.519 120.200 -0.011 0.000 2.153 30 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 30 E C 2.519 179.121 176.600 0.004 0.000 0.988 30 E CA 0.847 57.250 56.400 0.006 0.000 0.811 30 E CB -0.143 29.582 29.700 0.041 0.000 0.746 30 E HN 0.468 nan 8.360 nan 0.000 0.466 31 R N 0.644 121.149 120.500 0.008 0.000 2.081 31 R HA -0.149 4.190 4.340 -0.000 0.000 0.235 31 R C 2.283 178.579 176.300 -0.006 0.000 1.131 31 R CA 1.323 57.423 56.100 -0.001 0.000 0.960 31 R CB -0.116 30.189 30.300 0.009 0.000 0.856 31 R HN 0.254 nan 8.270 nan 0.000 0.436 32 Q N -0.434 119.363 119.800 -0.005 0.000 2.297 32 Q HA -0.007 4.332 4.340 -0.000 0.000 0.204 32 Q C 1.849 177.844 176.000 -0.009 0.000 0.962 32 Q CA 1.065 56.864 55.803 -0.007 0.000 0.879 32 Q CB 0.314 29.047 28.738 -0.009 0.000 0.947 32 Q HN 0.201 nan 8.270 nan 0.000 0.462 33 S N -0.716 114.978 115.700 -0.010 0.000 2.453 33 S HA 0.018 4.487 4.470 -0.000 0.000 0.231 33 S C 1.361 175.955 174.600 -0.011 0.000 1.005 33 S CA 0.879 59.073 58.200 -0.011 0.000 0.949 33 S CB 0.281 63.474 63.200 -0.011 0.000 0.774 33 S HN 0.664 nan 8.310 nan 0.000 0.510 34 G N 0.384 109.176 108.800 -0.013 0.000 2.192 34 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.193 34 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.193 34 G C 0.026 174.910 174.900 -0.026 0.000 0.999 34 G CA -0.223 44.868 45.100 -0.016 0.000 0.659 34 G HN 0.359 nan 8.290 nan 0.000 0.503 35 V N 2.425 122.322 119.914 -0.028 0.000 2.508 35 V HA 0.409 4.529 4.120 -0.000 0.000 0.281 35 V C 0.995 177.038 176.094 -0.085 0.000 1.041 35 V CA 0.528 62.802 62.300 -0.043 0.000 1.016 35 V CB 1.195 33.006 31.823 -0.021 0.000 0.984 35 V HN 0.320 nan 8.190 nan 0.000 0.478 36 T N 7.350 121.822 114.554 -0.137 0.000 2.738 36 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 36 T C -0.071 174.383 174.700 -0.410 0.000 0.913 36 T CA 0.232 62.175 62.100 -0.262 0.000 1.103 36 T CB -0.204 68.486 68.868 -0.295 0.000 0.880 36 T HN 0.386 nan 8.240 nan 0.000 0.526 37 I N 3.707 124.061 120.570 -0.361 0.000 2.406 37 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 37 I C -0.823 175.109 176.117 -0.308 0.000 0.999 37 I CA -1.079 60.027 61.300 -0.323 0.000 1.124 37 I CB 1.333 39.267 38.000 -0.111 0.000 1.289 37 I HN 0.494 nan 8.210 nan 0.000 0.441 38 Y N 7.047 127.316 120.300 -0.052 0.000 2.420 38 Y HA 0.485 5.035 4.550 -0.000 0.000 0.334 38 Y C -2.166 173.680 175.900 -0.089 0.000 1.094 38 Y CA -2.927 55.150 58.100 -0.039 0.000 1.126 38 Y CB 0.803 39.259 38.460 -0.007 0.000 1.217 38 Y HN 0.332 nan 8.280 nan 0.000 0.462 39 P HA 0.252 nan 4.420 nan 0.000 0.278 39 P C -2.748 174.634 177.300 0.136 0.000 1.266 39 P CA -1.993 61.203 63.100 0.159 0.000 0.807 39 P CB 0.768 32.498 31.700 0.051 0.000 1.094 40 P HA -0.048 nan 4.420 nan 0.000 0.266 40 P C 1.316 178.662 177.300 0.075 0.000 1.186 40 P CA 0.421 63.593 63.100 0.120 0.000 0.767 40 P CB 0.102 31.877 31.700 0.126 0.000 0.820 41 Q N 3.484 123.323 119.800 0.064 0.000 2.197 41 Q HA -0.293 4.047 4.340 -0.000 0.000 0.211 41 Q C 1.521 177.570 176.000 0.081 0.000 0.993 41 Q CA 2.189 58.031 55.803 0.064 0.000 0.883 41 Q CB -0.145 28.632 28.738 0.065 0.000 0.916 41 Q HN 0.449 nan 8.270 nan 0.000 0.418 42 K N -1.198 119.252 120.400 0.084 0.000 2.504 42 K HA -0.082 4.238 4.320 -0.000 0.000 0.195 42 K C 0.295 176.952 176.600 0.095 0.000 1.036 42 K CA 1.356 57.700 56.287 0.095 0.000 0.984 42 K CB 0.366 32.920 32.500 0.090 0.000 0.788 42 K HN 0.135 nan 8.250 nan 0.000 0.488 43 D N 0.500 120.944 120.400 0.074 0.000 2.433 43 D HA 0.043 4.683 4.640 -0.000 0.000 0.211 43 D C 1.603 177.880 176.300 -0.038 0.000 1.114 43 D CA 0.013 54.043 54.000 0.050 0.000 0.837 43 D CB 0.599 41.454 40.800 0.092 0.000 0.984 43 D HN -0.022 nan 8.370 nan 0.000 0.505 44 V N 0.363 120.220 119.914 -0.095 0.000 2.324 44 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 44 V C 1.327 177.121 176.094 -0.500 0.000 1.060 44 V CA 1.470 63.551 62.300 -0.366 0.000 1.042 44 V CB -0.507 31.004 31.823 -0.520 0.000 0.650 44 V HN 0.145 nan 8.190 nan 0.000 0.450 45 F N -0.040 119.930 119.950 0.033 0.000 2.750 45 F HA 0.320 4.847 4.527 -0.000 0.000 0.297 45 F C 1.626 177.487 175.800 0.102 0.000 1.138 45 F CA -0.425 57.661 58.000 0.144 0.000 1.346 45 F CB -0.694 38.358 39.000 0.085 0.000 0.965 45 F HN 0.033 nan 8.300 nan 0.000 0.514 46 N N 1.241 119.949 118.700 0.013 0.000 2.149 46 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 46 N C 2.197 177.514 175.510 -0.322 0.000 1.019 46 N CA 1.281 54.167 53.050 -0.274 0.000 0.857 46 N CB -0.266 38.039 38.487 -0.304 0.000 0.997 46 N HN 0.343 nan 8.380 nan 0.000 0.426 47 A N -0.127 122.592 122.820 -0.169 0.000 1.940 47 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 47 A C 1.836 179.279 177.584 -0.235 0.000 1.176 47 A CA 1.136 53.036 52.037 -0.229 0.000 0.631 47 A CB -0.828 17.935 19.000 -0.395 0.000 0.814 47 A HN 0.277 nan 8.150 nan 0.000 0.446 48 F N -0.846 119.074 119.950 -0.050 0.000 2.416 48 F HA 0.063 4.590 4.527 -0.000 0.000 0.296 48 F C 2.545 178.439 175.800 0.156 0.000 1.099 48 F CA 0.810 58.802 58.000 -0.012 0.000 1.427 48 F CB -0.138 38.723 39.000 -0.231 0.000 1.079 48 F HN 0.061 nan 8.300 nan 0.000 0.536 49 R N -0.499 120.094 120.500 0.154 0.000 2.073 49 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 49 R C 1.906 178.306 176.300 0.167 0.000 1.120 49 R CA 1.292 57.434 56.100 0.071 0.000 0.967 49 R CB -0.514 29.691 30.300 -0.158 0.000 0.862 49 R HN 0.238 nan 8.270 nan 0.000 0.436 50 F N 0.209 120.273 119.950 0.190 0.000 2.416 50 F HA 0.067 4.594 4.527 -0.000 0.000 0.296 50 F C 0.868 176.762 175.800 0.156 0.000 1.099 50 F CA 0.521 58.612 58.000 0.152 0.000 1.427 50 F CB -0.168 38.905 39.000 0.121 0.000 1.079 50 F HN -0.237 nan 8.300 nan 0.000 0.536 51 T N 0.492 115.255 114.554 0.349 0.000 2.892 51 T HA 0.330 4.680 4.350 -0.000 0.000 0.311 51 T C -0.490 174.452 174.700 0.403 0.000 1.033 51 T CA -0.592 61.687 62.100 0.299 0.000 0.991 51 T CB 2.010 71.023 68.868 0.242 0.000 0.981 51 T HN -0.173 nan 8.240 nan 0.000 0.457 52 E N 1.695 122.049 120.200 0.257 0.000 2.349 52 E HA 0.358 4.707 4.350 -0.000 0.000 0.262 52 E C 1.040 177.533 176.600 -0.178 0.000 1.088 52 E CA -0.779 55.694 56.400 0.121 0.000 0.899 52 E CB 0.807 30.549 29.700 0.070 0.000 1.044 52 E HN 0.408 nan 8.360 nan 0.000 0.420 53 L N 3.083 123.844 121.223 -0.770 0.000 2.013 53 L HA -0.027 4.312 4.340 -0.000 0.000 0.212 53 L C 1.777 178.442 176.870 -0.343 0.000 1.073 53 L CA 2.742 57.064 54.840 -0.863 0.000 0.753 53 L CB -0.813 40.552 42.059 -1.156 0.000 0.890 53 L HN 0.731 nan 8.230 nan 0.000 0.432 54 G N -1.685 106.979 108.800 -0.227 0.000 2.559 54 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 54 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 54 G C 0.932 175.797 174.900 -0.059 0.000 1.126 54 G CA 0.829 45.863 45.100 -0.110 0.000 0.778 54 G HN 0.513 nan 8.290 nan 0.000 0.543 55 D N -0.211 120.159 120.400 -0.051 0.000 2.417 55 D HA 0.066 4.706 4.640 -0.000 0.000 0.207 55 D C 0.932 177.233 176.300 0.001 0.000 1.075 55 D CA -0.131 53.865 54.000 -0.006 0.000 0.851 55 D CB 0.605 41.420 40.800 0.026 0.000 0.976 55 D HN 0.037 nan 8.370 nan 0.000 0.505 56 V N 2.241 122.146 119.914 -0.015 0.000 2.452 56 V HA -0.098 4.022 4.120 -0.000 0.000 0.286 56 V C 1.452 177.532 176.094 -0.023 0.000 0.995 56 V CA 0.844 63.138 62.300 -0.009 0.000 1.116 56 V CB 0.392 32.204 31.823 -0.019 0.000 0.954 56 V HN 0.002 nan 8.190 nan 0.000 0.473 57 K N 3.506 123.895 120.400 -0.019 0.000 2.225 57 K HA 0.264 4.584 4.320 -0.000 0.000 0.204 57 K C 0.083 176.657 176.600 -0.044 0.000 1.047 57 K CA 0.477 56.760 56.287 -0.006 0.000 0.970 57 K CB 0.636 33.137 32.500 0.001 0.000 0.939 57 K HN 0.498 nan 8.250 nan 0.000 0.472 58 V N 1.486 121.366 119.914 -0.057 0.000 2.864 58 V HA 0.352 4.472 4.120 -0.000 0.000 0.314 58 V C -0.801 175.201 176.094 -0.153 0.000 1.073 58 V CA -0.942 61.303 62.300 -0.091 0.000 0.956 58 V CB 2.292 34.165 31.823 0.083 0.000 1.023 58 V HN -0.168 nan 8.190 nan 0.000 0.435 59 V N 4.764 124.502 119.914 -0.292 0.000 2.443 59 V HA 0.503 4.623 4.120 -0.000 0.000 0.293 59 V C -0.504 175.494 176.094 -0.160 0.000 1.021 59 V CA -0.250 61.901 62.300 -0.249 0.000 0.848 59 V CB 1.609 33.150 31.823 -0.470 0.000 0.998 59 V HN 0.661 nan 8.190 nan 0.000 0.424 60 I N 5.875 126.400 120.570 -0.074 0.000 2.355 60 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 60 I C -0.350 175.739 176.117 -0.047 0.000 0.999 60 I CA -0.445 60.760 61.300 -0.158 0.000 1.163 60 I CB 1.610 39.573 38.000 -0.062 0.000 1.316 60 I HN 0.343 nan 8.210 nan 0.000 0.454 61 L N 5.830 126.994 121.223 -0.099 0.000 2.305 61 L HA 0.512 4.851 4.340 -0.000 0.000 0.281 61 L C 0.818 177.718 176.870 0.051 0.000 1.085 61 L CA -0.109 54.722 54.840 -0.015 0.000 0.813 61 L CB 1.234 43.282 42.059 -0.018 0.000 1.157 61 L HN 0.679 nan 8.230 nan 0.000 0.436 62 G N 1.697 110.443 108.800 -0.090 0.000 2.887 62 G HA2 0.486 4.446 3.960 -0.000 0.000 0.277 62 G HA3 0.486 4.446 3.960 -0.000 0.000 0.277 62 G C -0.264 174.524 174.900 -0.187 0.000 1.346 62 G CA -0.219 44.668 45.100 -0.355 0.000 1.058 62 G HN 0.643 nan 8.290 nan 0.000 0.535 63 Q N -1.211 118.438 119.800 -0.253 0.000 2.505 63 Q HA 0.206 4.546 4.340 -0.000 0.000 0.184 63 Q C -0.438 175.489 176.000 -0.122 0.000 0.878 63 Q CA 0.045 55.784 55.803 -0.107 0.000 0.811 63 Q CB 0.460 29.134 28.738 -0.107 0.000 1.118 63 Q HN 0.684 nan 8.270 nan 0.000 0.605 64 D N 0.279 120.578 120.400 -0.169 0.000 2.523 64 D HA 0.385 5.025 4.640 -0.000 0.000 0.236 64 D C -2.729 173.404 176.300 -0.277 0.000 1.094 64 D CA -2.083 51.819 54.000 -0.162 0.000 0.942 64 D CB 0.985 41.769 40.800 -0.028 0.000 1.447 64 D HN -0.178 nan 8.370 nan 0.000 0.479 65 P HA 0.083 nan 4.420 nan 0.000 0.269 65 P C -0.626 176.551 177.300 -0.204 0.000 1.217 65 P CA 0.057 63.006 63.100 -0.251 0.000 0.783 65 P CB 0.069 31.685 31.700 -0.139 0.000 0.898 66 Y N 0.747 120.986 120.300 -0.101 0.000 2.610 66 Y HA 0.030 4.580 4.550 -0.000 0.000 0.332 66 Y C 1.915 177.764 175.900 -0.084 0.000 1.201 66 Y CA 0.717 58.730 58.100 -0.145 0.000 1.465 66 Y CB -0.074 38.275 38.460 -0.185 0.000 1.283 66 Y HN 0.533 nan 8.280 nan 0.000 0.563 67 H N -0.452 118.714 119.070 0.159 0.000 2.524 67 H HA 0.390 4.945 4.556 -0.000 0.000 0.280 67 H C 0.647 176.096 175.328 0.202 0.000 1.018 67 H CA -0.283 55.885 56.048 0.200 0.000 1.165 67 H CB -0.120 29.718 29.762 0.128 0.000 1.411 67 H HN 0.605 nan 8.280 nan 0.000 0.569 68 G N 0.430 109.165 108.800 -0.109 0.000 2.488 68 G HA2 0.438 4.398 3.960 -0.000 0.000 0.318 68 G HA3 0.438 4.398 3.960 -0.000 0.000 0.318 68 G C -2.740 171.938 174.900 -0.370 0.000 1.188 68 G CA -2.303 42.733 45.100 -0.107 0.000 0.944 68 G HN 0.095 nan 8.290 nan 0.000 0.495 69 P HA 0.234 nan 4.420 nan 0.000 0.271 69 P C 0.831 177.963 177.300 -0.280 0.000 1.226 69 P CA 1.115 64.063 63.100 -0.253 0.000 0.765 69 P CB 1.159 32.853 31.700 -0.010 0.000 0.835 70 G N 2.597 111.204 108.800 -0.321 0.000 2.187 70 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 70 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 70 G C 0.881 175.682 174.900 -0.165 0.000 1.000 70 G CA 0.460 45.452 45.100 -0.179 0.000 0.718 70 G HN 0.542 nan 8.290 nan 0.000 0.519 71 Q N -0.154 119.502 119.800 -0.241 0.000 1.990 71 Q HA 0.429 4.769 4.340 -0.000 0.000 0.195 71 Q C 1.974 177.979 176.000 0.009 0.000 0.977 71 Q CA 0.739 56.435 55.803 -0.178 0.000 0.828 71 Q CB 0.001 28.567 28.738 -0.286 0.000 0.896 71 Q HN 0.824 nan 8.270 nan 0.000 0.447 72 A N 1.397 124.250 122.820 0.055 0.000 2.445 72 A HA 0.147 4.467 4.320 -0.000 0.000 0.242 72 A C -0.144 177.548 177.584 0.181 0.000 1.075 72 A CA 0.288 52.425 52.037 0.167 0.000 0.777 72 A CB -0.210 18.847 19.000 0.096 0.000 1.013 72 A HN 0.687 nan 8.150 nan 0.000 0.493 73 H N -1.045 118.076 119.070 0.084 0.000 3.334 73 H HA 0.475 5.031 4.556 -0.000 0.000 0.256 73 H C 0.609 175.984 175.328 0.077 0.000 1.162 73 H CA 0.325 56.432 56.048 0.099 0.000 1.030 73 H CB -0.076 29.791 29.762 0.173 0.000 2.151 73 H HN 1.489 nan 8.280 nan 0.000 0.742 74 G N 0.503 109.161 108.800 -0.237 0.000 2.316 74 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.203 74 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.203 74 G C -0.212 174.522 174.900 -0.276 0.000 0.999 74 G CA -0.042 44.923 45.100 -0.225 0.000 0.649 74 G HN 0.279 nan 8.290 nan 0.000 0.489 75 L N 1.252 122.227 121.223 -0.413 0.000 2.331 75 L HA 0.828 5.168 4.340 -0.000 0.000 0.275 75 L C 0.878 177.632 176.870 -0.194 0.000 1.022 75 L CA -0.736 53.959 54.840 -0.242 0.000 0.812 75 L CB 1.836 43.797 42.059 -0.164 0.000 1.257 75 L HN 0.281 nan 8.230 nan 0.000 0.435 76 A N 1.529 124.280 122.820 -0.114 0.000 2.440 76 A HA 0.473 4.793 4.320 -0.000 0.000 0.251 76 A C 0.358 177.976 177.584 0.057 0.000 1.089 76 A CA 0.103 52.029 52.037 -0.186 0.000 0.779 76 A CB -0.366 18.527 19.000 -0.178 0.000 1.022 76 A HN 0.802 nan 8.150 nan 0.000 0.492 77 F N 0.465 120.420 119.950 0.009 0.000 2.612 77 F HA -0.254 4.273 4.527 -0.000 0.000 0.593 77 F C 1.445 177.380 175.800 0.225 0.000 0.503 77 F CA 1.681 59.773 58.000 0.152 0.000 0.825 77 F CB -1.657 37.435 39.000 0.153 0.000 1.657 77 F HN 0.643 nan 8.300 nan 0.000 0.258 78 S N 0.860 116.733 115.700 0.289 0.000 2.562 78 S HA 0.534 5.004 4.470 -0.000 0.000 0.281 78 S C -0.207 174.609 174.600 0.359 0.000 1.333 78 S CA 0.039 58.379 58.200 0.233 0.000 1.052 78 S CB 0.756 64.054 63.200 0.164 0.000 0.884 78 S HN 0.689 nan 8.310 nan 0.000 0.506 79 V N 3.274 123.365 119.914 0.295 0.000 2.914 79 V HA 0.663 4.783 4.120 -0.000 0.000 0.314 79 V C 0.088 176.323 176.094 0.235 0.000 1.084 79 V CA -1.395 61.033 62.300 0.213 0.000 0.963 79 V CB 1.383 33.145 31.823 -0.102 0.000 1.025 79 V HN 0.905 nan 8.190 nan 0.000 0.432 80 R N 1.626 122.185 120.500 0.100 0.000 2.784 80 R HA 0.322 4.662 4.340 -0.000 0.000 0.266 80 R C -2.382 173.882 176.300 -0.059 0.000 1.044 80 R CA -1.152 54.912 56.100 -0.060 0.000 1.151 80 R CB 0.317 30.539 30.300 -0.131 0.000 1.037 80 R HN 0.551 nan 8.270 nan 0.000 0.478 81 P HA 0.034 nan 4.420 nan 0.000 0.272 81 P C 0.064 177.305 177.300 -0.098 0.000 1.223 81 P CA 0.461 63.483 63.100 -0.131 0.000 0.784 81 P CB 0.680 32.199 31.700 -0.301 0.000 0.923 82 G N 1.201 109.973 108.800 -0.046 0.000 2.137 82 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.237 82 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.237 82 G C -0.159 174.714 174.900 -0.045 0.000 1.002 82 G CA -0.487 44.585 45.100 -0.046 0.000 0.702 82 G HN 0.421 nan 8.290 nan 0.000 0.515 83 I N 0.461 121.008 120.570 -0.038 0.000 2.582 83 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 83 I C 0.803 176.890 176.117 -0.050 0.000 1.066 83 I CA -0.951 60.312 61.300 -0.061 0.000 1.053 83 I CB 1.612 39.557 38.000 -0.092 0.000 1.241 83 I HN 0.348 nan 8.210 nan 0.000 0.421 84 A N 7.038 129.822 122.820 -0.060 0.000 2.546 84 A HA 0.259 4.579 4.320 -0.000 0.000 0.243 84 A C 0.312 177.852 177.584 -0.074 0.000 1.063 84 A CA -0.004 52.005 52.037 -0.048 0.000 0.757 84 A CB -0.246 18.726 19.000 -0.047 0.000 0.991 84 A HN 0.615 nan 8.150 nan 0.000 0.503 85 I N 4.337 124.884 120.570 -0.038 0.000 2.662 85 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 85 I C -1.767 174.294 176.117 -0.094 0.000 1.161 85 I CA -1.118 60.144 61.300 -0.063 0.000 1.415 85 I CB 0.299 38.296 38.000 -0.005 0.000 1.385 85 I HN 0.475 nan 8.210 nan 0.000 0.552 86 P HA 0.058 nan 4.420 nan 0.000 0.269 86 P C -2.005 175.265 177.300 -0.050 0.000 1.217 86 P CA -0.887 62.154 63.100 -0.099 0.000 0.783 86 P CB 0.080 31.725 31.700 -0.092 0.000 0.898 87 P HA -0.171 nan 4.420 nan 0.000 0.216 87 P C 1.386 178.649 177.300 -0.062 0.000 1.153 87 P CA 1.705 64.791 63.100 -0.023 0.000 0.858 87 P CB -0.048 31.648 31.700 -0.007 0.000 0.789 88 S N -0.798 114.876 115.700 -0.042 0.000 2.355 88 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 88 S C 1.746 176.239 174.600 -0.179 0.000 1.031 88 S CA 0.896 59.030 58.200 -0.110 0.000 0.993 88 S CB -1.085 62.155 63.200 0.066 0.000 0.859 88 S HN 0.054 nan 8.310 nan 0.000 0.453 89 L N 1.474 122.633 121.223 -0.106 0.000 2.093 89 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 89 L C 1.988 178.576 176.870 -0.471 0.000 1.085 89 L CA 1.293 55.958 54.840 -0.291 0.000 0.755 89 L CB -0.688 41.209 42.059 -0.270 0.000 0.904 89 L HN 0.255 nan 8.230 nan 0.000 0.435 90 L N -0.334 120.734 121.223 -0.257 0.000 2.083 90 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 90 L C 2.098 178.986 176.870 0.030 0.000 1.083 90 L CA 1.930 56.715 54.840 -0.090 0.000 0.752 90 L CB -0.817 41.242 42.059 0.001 0.000 0.899 90 L HN 0.423 nan 8.230 nan 0.000 0.433 91 N N -1.496 117.188 118.700 -0.026 0.000 2.331 91 N HA -0.144 4.596 4.740 -0.000 0.000 0.180 91 N C 1.777 177.380 175.510 0.155 0.000 1.019 91 N CA 1.134 54.229 53.050 0.076 0.000 0.881 91 N CB -0.121 38.193 38.487 -0.290 0.000 0.972 91 N HN 0.378 nan 8.380 nan 0.000 0.435 92 M N -0.381 119.194 119.600 -0.042 0.000 2.200 92 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 92 M C 1.301 177.682 176.300 0.135 0.000 1.066 92 M CA 1.125 56.479 55.300 0.090 0.000 1.127 92 M CB -0.036 32.542 32.600 -0.036 0.000 1.379 92 M HN 0.178 nan 8.290 nan 0.000 0.420 93 Y N 0.866 121.178 120.300 0.021 0.000 2.242 93 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 93 Y C 2.231 178.092 175.900 -0.064 0.000 1.137 93 Y CA 1.029 59.129 58.100 -0.000 0.000 1.181 93 Y CB -0.823 37.720 38.460 0.139 0.000 0.989 93 Y HN 0.195 nan 8.280 nan 0.000 0.527 94 K N -0.187 120.348 120.400 0.224 0.000 2.097 94 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 94 K C 1.959 178.580 176.600 0.035 0.000 1.050 94 K CA 1.524 57.880 56.287 0.115 0.000 0.938 94 K CB -0.057 32.514 32.500 0.119 0.000 0.718 94 K HN 0.114 nan 8.250 nan 0.000 0.442 95 E N 1.255 121.548 120.200 0.155 0.000 2.208 95 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 95 E C 1.653 178.168 176.600 -0.142 0.000 0.988 95 E CA 0.768 57.204 56.400 0.061 0.000 0.828 95 E CB -0.054 29.707 29.700 0.102 0.000 0.763 95 E HN 0.194 nan 8.360 nan 0.000 0.478 96 L N 0.263 121.265 121.223 -0.369 0.000 2.109 96 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 96 L C 2.229 178.688 176.870 -0.684 0.000 1.086 96 L CA 1.307 55.683 54.840 -0.774 0.000 0.760 96 L CB -0.238 40.924 42.059 -1.495 0.000 0.910 96 L HN 0.156 nan 8.230 nan 0.000 0.437 97 E N 0.094 120.012 120.200 -0.469 0.000 2.106 97 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 97 E C 1.483 178.048 176.600 -0.059 0.000 0.984 97 E CA 1.176 57.515 56.400 -0.103 0.000 0.806 97 E CB -0.170 29.552 29.700 0.038 0.000 0.750 97 E HN 0.597 nan 8.360 nan 0.000 0.458 98 N N -0.114 118.529 118.700 -0.095 0.000 2.515 98 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 98 N C 1.264 176.740 175.510 -0.057 0.000 1.109 98 N CA 1.145 54.153 53.050 -0.070 0.000 0.903 98 N CB 0.320 38.750 38.487 -0.095 0.000 0.969 98 N HN 0.199 nan 8.380 nan 0.000 0.450 99 T N -2.559 111.954 114.554 -0.068 0.000 3.057 99 T HA 0.240 4.590 4.350 -0.000 0.000 0.254 99 T C 0.316 175.017 174.700 0.002 0.000 0.965 99 T CA -0.210 61.868 62.100 -0.036 0.000 0.978 99 T CB 0.192 69.035 68.868 -0.042 0.000 1.169 99 T HN -0.166 nan 8.240 nan 0.000 0.489 100 I N 5.054 125.621 120.570 -0.005 0.000 2.304 100 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 100 I C -2.284 173.910 176.117 0.128 0.000 1.018 100 I CA -2.720 58.632 61.300 0.088 0.000 1.260 100 I CB 1.143 39.231 38.000 0.147 0.000 1.390 100 I HN 0.099 nan 8.210 nan 0.000 0.475 101 P HA 0.102 nan 4.420 nan 0.000 0.264 101 P C 0.766 178.139 177.300 0.122 0.000 1.193 101 P CA 0.358 63.518 63.100 0.099 0.000 0.763 101 P CB 0.856 32.601 31.700 0.076 0.000 0.810 102 G N 2.281 111.146 108.800 0.108 0.000 2.179 102 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 102 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 102 G C -0.167 174.799 174.900 0.111 0.000 0.977 102 G CA -0.213 44.941 45.100 0.090 0.000 0.641 102 G HN 0.555 nan 8.290 nan 0.000 0.533 103 F N 2.795 122.756 119.950 0.018 0.000 2.456 103 F HA 0.596 5.123 4.527 -0.000 0.000 0.358 103 F C 0.531 176.318 175.800 -0.022 0.000 1.095 103 F CA 0.473 58.477 58.000 0.005 0.000 1.216 103 F CB 1.174 40.181 39.000 0.012 0.000 1.125 103 F HN 0.006 nan 8.300 nan 0.000 0.549 104 T N 6.289 120.611 114.554 -0.386 0.000 2.841 104 T HA 0.305 4.655 4.350 -0.000 0.000 0.283 104 T C -0.652 173.808 174.700 -0.399 0.000 1.000 104 T CA -0.774 61.192 62.100 -0.224 0.000 0.977 104 T CB 1.327 70.077 68.868 -0.198 0.000 0.979 104 T HN 0.597 nan 8.240 nan 0.000 0.446 105 R N 3.456 123.895 120.500 -0.101 0.000 2.473 105 R HA 0.146 4.485 4.340 -0.000 0.000 0.315 105 R C -2.430 173.711 176.300 -0.265 0.000 0.972 105 R CA -0.645 55.396 56.100 -0.099 0.000 1.047 105 R CB -0.404 29.913 30.300 0.027 0.000 0.932 105 R HN 0.289 nan 8.270 nan 0.000 0.411 106 P HA 0.028 nan 4.420 nan 0.000 0.272 106 P C -0.516 176.661 177.300 -0.205 0.000 1.230 106 P CA -0.186 62.641 63.100 -0.455 0.000 0.788 106 P CB 0.592 31.823 31.700 -0.782 0.000 0.949 107 N N 1.020 119.668 118.700 -0.087 0.000 2.268 107 N HA -0.021 4.719 4.740 -0.000 0.000 0.204 107 N C -0.238 175.351 175.510 0.131 0.000 1.124 107 N CA -0.057 53.019 53.050 0.044 0.000 0.838 107 N CB -0.271 38.258 38.487 0.070 0.000 0.994 107 N HN 0.633 nan 8.380 nan 0.000 0.489 108 H N -4.923 114.198 119.070 0.085 0.000 2.990 108 H HA 0.593 5.148 4.556 -0.000 0.000 0.336 108 H C -0.019 175.438 175.328 0.216 0.000 1.306 108 H CA -0.948 55.163 56.048 0.105 0.000 1.118 108 H CB 0.907 30.704 29.762 0.058 0.000 1.856 108 H HN -0.119 nan 8.280 nan 0.000 0.538 109 G N -0.074 108.869 108.800 0.238 0.000 3.805 109 G HA2 0.061 4.020 3.960 -0.000 0.000 0.290 109 G HA3 0.061 4.020 3.960 -0.000 0.000 0.290 109 G C -1.117 173.937 174.900 0.256 0.000 1.077 109 G CA -0.146 45.051 45.100 0.161 0.000 0.852 109 G HN 0.465 nan 8.290 nan 0.000 0.531 110 Y N 1.447 121.953 120.300 0.344 0.000 2.452 110 Y HA 0.419 4.969 4.550 -0.000 0.000 0.348 110 Y C 0.725 176.690 175.900 0.108 0.000 0.985 110 Y CA -0.868 57.368 58.100 0.227 0.000 1.214 110 Y CB 0.816 39.350 38.460 0.123 0.000 1.136 110 Y HN 0.025 nan 8.280 nan 0.000 0.523 111 L N 5.552 126.589 121.223 -0.310 0.000 3.062 111 L HA 0.234 4.574 4.340 -0.000 0.000 0.255 111 L C 1.570 178.232 176.870 -0.348 0.000 1.274 111 L CA 0.062 54.592 54.840 -0.516 0.000 1.047 111 L CB 0.143 41.755 42.059 -0.745 0.000 1.402 111 L HN 0.628 nan 8.230 nan 0.000 0.550 112 E N 1.075 120.975 120.200 -0.500 0.000 2.208 112 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 112 E C 2.117 178.632 176.600 -0.142 0.000 0.988 112 E CA 1.320 57.488 56.400 -0.388 0.000 0.828 112 E CB 0.352 29.668 29.700 -0.639 0.000 0.763 112 E HN 0.566 nan 8.360 nan 0.000 0.478 113 S N -0.331 115.357 115.700 -0.020 0.000 2.419 113 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 113 S C 1.534 176.284 174.600 0.250 0.000 1.016 113 S CA 0.698 58.966 58.200 0.113 0.000 0.974 113 S CB -0.545 62.764 63.200 0.182 0.000 0.786 113 S HN 0.375 nan 8.310 nan 0.000 0.492 114 W N 2.041 123.347 121.300 0.010 0.000 2.407 114 W HA 0.416 5.076 4.660 -0.000 0.000 0.305 114 W C 3.087 179.617 176.519 0.017 0.000 1.196 114 W CA -0.317 57.035 57.345 0.011 0.000 1.311 114 W CB -1.435 28.102 29.460 0.127 0.000 1.135 114 W HN 0.417 nan 8.180 nan 0.000 0.514 115 A N 0.661 123.661 122.820 0.301 0.000 1.940 115 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 115 A C 2.040 179.737 177.584 0.189 0.000 1.176 115 A CA 1.741 53.927 52.037 0.248 0.000 0.631 115 A CB -0.738 18.447 19.000 0.309 0.000 0.814 115 A HN 0.316 nan 8.150 nan 0.000 0.446 116 R N -0.815 119.754 120.500 0.115 0.000 2.307 116 R HA 0.003 4.343 4.340 -0.000 0.000 0.199 116 R C 1.609 177.944 176.300 0.059 0.000 1.000 116 R CA 0.921 57.069 56.100 0.079 0.000 1.023 116 R CB -0.061 30.245 30.300 0.011 0.000 0.908 116 R HN 0.668 nan 8.270 nan 0.000 0.473 117 Q N -1.047 118.779 119.800 0.045 0.000 2.356 117 Q HA 0.135 4.475 4.340 -0.000 0.000 0.205 117 Q C 0.623 176.613 176.000 -0.017 0.000 0.901 117 Q CA 0.488 56.282 55.803 -0.015 0.000 0.938 117 Q CB 1.415 30.097 28.738 -0.094 0.000 1.081 117 Q HN 0.488 nan 8.270 nan 0.000 0.517 118 G N 0.292 109.110 108.800 0.030 0.000 2.183 118 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.168 118 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.168 118 G C -0.087 174.834 174.900 0.035 0.000 1.008 118 G CA -0.396 44.723 45.100 0.031 0.000 0.677 118 G HN 0.135 nan 8.290 nan 0.000 0.498 119 V N 1.881 121.833 119.914 0.063 0.000 2.389 119 V HA 0.542 4.662 4.120 -0.000 0.000 0.264 119 V C 0.546 176.735 176.094 0.158 0.000 1.049 119 V CA -0.559 61.809 62.300 0.114 0.000 0.932 119 V CB 1.344 33.280 31.823 0.188 0.000 1.011 119 V HN 0.379 nan 8.190 nan 0.000 0.475 120 L N 7.392 128.671 121.223 0.093 0.000 2.283 120 L HA 0.401 4.740 4.340 -0.000 0.000 0.287 120 L C -0.114 176.793 176.870 0.062 0.000 1.073 120 L CA 0.388 55.264 54.840 0.060 0.000 0.822 120 L CB 0.498 42.568 42.059 0.018 0.000 1.186 120 L HN 0.545 nan 8.230 nan 0.000 0.436 121 L N 6.746 128.017 121.223 0.079 0.000 2.475 121 L HA 0.329 4.669 4.340 -0.000 0.000 0.253 121 L C -0.581 176.265 176.870 -0.040 0.000 1.137 121 L CA -0.287 54.614 54.840 0.102 0.000 1.058 121 L CB 0.547 42.717 42.059 0.185 0.000 1.382 121 L HN 0.492 nan 8.230 nan 0.000 0.416 122 L N 2.435 123.608 121.223 -0.083 0.000 2.272 122 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 122 L C -0.019 176.773 176.870 -0.129 0.000 1.032 122 L CA 0.129 54.875 54.840 -0.157 0.000 0.810 122 L CB 1.023 42.968 42.059 -0.192 0.000 1.205 122 L HN 0.364 nan 8.230 nan 0.000 0.422 123 N N 1.315 119.912 118.700 -0.171 0.000 2.530 123 N HA 0.197 4.936 4.740 -0.000 0.000 0.277 123 N C 0.868 176.323 175.510 -0.091 0.000 1.168 123 N CA 0.407 53.347 53.050 -0.183 0.000 0.979 123 N CB 1.160 39.494 38.487 -0.256 0.000 1.141 123 N HN 0.772 nan 8.380 nan 0.000 0.459 124 T N -2.126 112.413 114.554 -0.024 0.000 3.023 124 T HA 0.030 4.379 4.350 -0.000 0.000 0.266 124 T C 0.542 175.316 174.700 0.123 0.000 1.093 124 T CA 0.390 62.536 62.100 0.078 0.000 1.129 124 T CB 0.131 69.091 68.868 0.153 0.000 0.899 124 T HN 0.116 nan 8.240 nan 0.000 0.491 125 V N 2.044 121.964 119.914 0.010 0.000 2.444 125 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 125 V C 0.692 176.525 176.094 -0.436 0.000 1.022 125 V CA -0.771 61.500 62.300 -0.047 0.000 0.850 125 V CB 1.763 33.612 31.823 0.043 0.000 0.992 125 V HN 0.335 nan 8.190 nan 0.000 0.426 126 L N 3.707 124.251 121.223 -1.132 0.000 2.591 126 L HA 0.178 4.518 4.340 -0.000 0.000 0.228 126 L C 0.913 177.215 176.870 -0.948 0.000 1.133 126 L CA 0.548 54.646 54.840 -1.236 0.000 0.880 126 L CB -0.257 40.804 42.059 -1.663 0.000 1.033 126 L HN 0.878 nan 8.230 nan 0.000 0.450 127 T N -3.728 110.429 114.554 -0.661 0.000 2.787 127 T HA 0.685 5.035 4.350 -0.000 0.000 0.297 127 T C -0.828 173.755 174.700 -0.195 0.000 1.221 127 T CA -0.779 61.184 62.100 -0.229 0.000 1.006 127 T CB 2.762 71.692 68.868 0.103 0.000 1.328 127 T HN -0.237 nan 8.240 nan 0.000 0.509 128 V N -0.113 119.603 119.914 -0.330 0.000 3.036 128 V HA 0.499 4.619 4.120 -0.000 0.000 0.288 128 V C -1.436 174.416 176.094 -0.402 0.000 1.407 128 V CA -0.944 61.119 62.300 -0.395 0.000 0.983 128 V CB 2.260 34.028 31.823 -0.092 0.000 1.128 128 V HN 1.044 nan 8.190 nan 0.000 0.439 129 R N 3.388 123.648 120.500 -0.399 0.000 2.490 129 R HA 0.686 5.026 4.340 -0.000 0.000 0.280 129 R C 0.368 176.605 176.300 -0.105 0.000 1.077 129 R CA 0.232 56.195 56.100 -0.228 0.000 1.065 129 R CB 1.255 31.491 30.300 -0.107 0.000 1.003 129 R HN 1.021 nan 8.270 nan 0.000 0.470 130 A N 1.586 124.318 122.820 -0.147 0.000 2.567 130 A HA 0.275 4.595 4.320 -0.000 0.000 0.240 130 A C 1.420 179.056 177.584 0.088 0.000 1.053 130 A CA 0.853 52.903 52.037 0.021 0.000 0.755 130 A CB -0.545 18.402 19.000 -0.089 0.000 0.978 130 A HN 0.968 nan 8.150 nan 0.000 0.507 131 G N 1.511 110.440 108.800 0.216 0.000 2.270 131 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.268 131 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.268 131 G C 0.253 175.025 174.900 -0.214 0.000 0.982 131 G CA 0.994 46.140 45.100 0.076 0.000 0.628 131 G HN 1.011 nan 8.290 nan 0.000 0.544 132 Q N 0.719 120.422 119.800 -0.160 0.000 2.506 132 Q HA 0.674 5.013 4.340 -0.000 0.000 0.242 132 Q C 0.407 176.310 176.000 -0.162 0.000 1.060 132 Q CA 0.016 55.722 55.803 -0.161 0.000 0.826 132 Q CB 1.509 30.208 28.738 -0.065 0.000 1.169 132 Q HN 0.664 nan 8.270 nan 0.000 0.521 133 A N 1.411 124.068 122.820 -0.272 0.000 2.483 133 A HA 0.008 4.328 4.320 -0.000 0.000 0.238 133 A C 0.530 178.155 177.584 0.070 0.000 1.070 133 A CA 0.317 52.302 52.037 -0.086 0.000 0.770 133 A CB -0.051 18.901 19.000 -0.080 0.000 1.008 133 A HN 0.995 nan 8.150 nan 0.000 0.497 134 H N 0.611 119.666 119.070 -0.026 0.000 2.884 134 H HA -0.229 4.327 4.556 -0.000 0.000 0.289 134 H C 1.456 176.806 175.328 0.036 0.000 1.142 134 H CA 0.830 56.876 56.048 -0.003 0.000 1.158 134 H CB -0.963 28.784 29.762 -0.026 0.000 1.325 134 H HN 0.940 nan 8.280 nan 0.000 0.366 135 S N -1.358 114.370 115.700 0.047 0.000 2.453 135 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 135 S C 1.161 175.893 174.600 0.220 0.000 1.005 135 S CA 1.041 59.292 58.200 0.084 0.000 0.949 135 S CB -0.134 63.105 63.200 0.064 0.000 0.774 135 S HN 0.717 nan 8.310 nan 0.000 0.510 136 H N 0.925 119.982 119.070 -0.021 0.000 2.487 136 H HA 0.568 5.124 4.556 -0.000 0.000 0.290 136 H C 0.850 176.195 175.328 0.028 0.000 1.081 136 H CA -0.362 55.714 56.048 0.046 0.000 1.116 136 H CB 0.304 30.179 29.762 0.189 0.000 1.560 136 H HN 0.489 nan 8.280 nan 0.000 0.548 137 A N 0.537 123.312 122.820 -0.075 0.000 2.346 137 A HA 0.203 4.523 4.320 -0.000 0.000 0.252 137 A C 0.981 178.514 177.584 -0.084 0.000 1.089 137 A CA -0.144 51.758 52.037 -0.226 0.000 0.797 137 A CB 0.167 18.649 19.000 -0.864 0.000 1.047 137 A HN 0.404 nan 8.150 nan 0.000 0.494 138 S N -1.239 114.441 115.700 -0.034 0.000 3.477 138 S HA -0.168 4.301 4.470 -0.000 0.000 0.371 138 S C 0.303 174.875 174.600 -0.046 0.000 0.965 138 S CA 1.056 59.245 58.200 -0.018 0.000 1.239 138 S CB -1.099 62.092 63.200 -0.015 0.000 0.918 138 S HN 1.267 nan 8.310 nan 0.000 0.498 139 L N -1.181 120.007 121.223 -0.059 0.000 3.017 139 L HA 0.556 4.896 4.340 -0.000 0.000 0.265 139 L C 1.408 178.168 176.870 -0.182 0.000 1.128 139 L CA 1.725 56.473 54.840 -0.154 0.000 0.984 139 L CB 0.573 42.493 42.059 -0.231 0.000 1.464 139 L HN 0.674 nan 8.230 nan 0.000 0.556 140 G N -1.871 106.878 108.800 -0.086 0.000 2.551 140 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.186 140 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.186 140 G C 0.759 175.772 174.900 0.189 0.000 1.002 140 G CA 0.095 45.216 45.100 0.035 0.000 0.723 140 G HN 0.266 nan 8.290 nan 0.000 0.481 141 W N 1.474 122.908 121.300 0.222 0.000 2.342 141 W HA 0.075 4.735 4.660 -0.000 0.000 0.297 141 W C 2.400 179.089 176.519 0.284 0.000 1.213 141 W CA 1.152 58.669 57.345 0.287 0.000 1.251 141 W CB 0.069 29.638 29.460 0.181 0.000 1.136 141 W HN 0.162 nan 8.180 nan 0.000 0.526 142 E N -0.152 120.289 120.200 0.402 0.000 2.085 142 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 142 E C 1.971 178.687 176.600 0.194 0.000 0.994 142 E CA 1.955 58.509 56.400 0.256 0.000 0.801 142 E CB -0.862 28.947 29.700 0.181 0.000 0.743 142 E HN 0.256 nan 8.360 nan 0.000 0.453 143 T N 1.099 115.750 114.554 0.162 0.000 2.777 143 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 143 T C 1.566 176.386 174.700 0.201 0.000 1.040 143 T CA 1.029 63.150 62.100 0.034 0.000 1.141 143 T CB -0.347 68.328 68.868 -0.321 0.000 0.868 143 T HN 0.140 nan 8.240 nan 0.000 0.444 144 F N 2.677 122.811 119.950 0.307 0.000 2.128 144 F HA -0.109 4.418 4.527 -0.000 0.000 0.295 144 F C 2.602 178.554 175.800 0.252 0.000 1.100 144 F CA 1.726 59.939 58.000 0.354 0.000 1.260 144 F CB -0.935 38.392 39.000 0.544 0.000 1.009 144 F HN 0.195 nan 8.300 nan 0.000 0.476 145 T N -2.732 111.905 114.554 0.137 0.000 2.962 145 T HA -0.123 4.226 4.350 -0.000 0.000 0.270 145 T C 1.659 176.336 174.700 -0.039 0.000 1.088 145 T CA 1.261 63.343 62.100 -0.030 0.000 1.127 145 T CB -0.538 68.407 68.868 0.128 0.000 0.883 145 T HN 0.189 nan 8.240 nan 0.000 0.493 146 D N 1.467 121.874 120.400 0.012 0.000 2.097 146 D HA -0.016 4.624 4.640 -0.000 0.000 0.197 146 D C 2.116 178.397 176.300 -0.033 0.000 0.984 146 D CA 1.007 55.001 54.000 -0.010 0.000 0.826 146 D CB -0.257 40.542 40.800 -0.001 0.000 0.973 146 D HN 0.300 nan 8.370 nan 0.000 0.460 147 K N 0.538 120.913 120.400 -0.040 0.000 2.103 147 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 147 K C 1.882 178.453 176.600 -0.049 0.000 1.048 147 K CA 0.763 57.027 56.287 -0.039 0.000 0.930 147 K CB -0.502 31.992 32.500 -0.009 0.000 0.716 147 K HN -0.011 nan 8.250 nan 0.000 0.444 148 V N 0.825 120.658 119.914 -0.135 0.000 2.295 148 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 148 V C 2.231 178.395 176.094 0.117 0.000 1.049 148 V CA 1.997 64.281 62.300 -0.027 0.000 1.024 148 V CB -0.387 31.329 31.823 -0.178 0.000 0.648 148 V HN 0.286 nan 8.190 nan 0.000 0.447 149 I N -0.058 120.546 120.570 0.057 0.000 2.361 149 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 149 I C 2.646 178.788 176.117 0.042 0.000 1.133 149 I CA 1.641 62.995 61.300 0.090 0.000 1.413 149 I CB -0.366 37.648 38.000 0.023 0.000 1.073 149 I HN 0.306 nan 8.210 nan 0.000 0.424 150 S N 0.841 116.545 115.700 0.007 0.000 2.387 150 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 150 S C 1.995 176.581 174.600 -0.022 0.000 1.026 150 S CA 1.021 59.208 58.200 -0.022 0.000 0.972 150 S CB -0.107 63.076 63.200 -0.028 0.000 0.814 150 S HN 0.342 nan 8.310 nan 0.000 0.477 151 L N 0.652 121.888 121.223 0.021 0.000 2.131 151 L HA 0.065 4.405 4.340 -0.000 0.000 0.206 151 L C 2.279 179.163 176.870 0.023 0.000 1.087 151 L CA 0.801 55.631 54.840 -0.016 0.000 0.767 151 L CB -0.462 41.685 42.059 0.146 0.000 0.917 151 L HN 0.321 nan 8.230 nan 0.000 0.441 152 I N 0.390 121.040 120.570 0.132 0.000 2.226 152 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 152 I C 2.352 178.535 176.117 0.111 0.000 1.100 152 I CA 1.536 62.916 61.300 0.132 0.000 1.374 152 I CB -0.348 37.769 38.000 0.196 0.000 1.057 152 I HN 0.360 nan 8.210 nan 0.000 0.413 153 N N 0.586 119.335 118.700 0.083 0.000 2.069 153 N HA -0.283 4.457 4.740 -0.000 0.000 0.191 153 N C 1.893 177.550 175.510 0.245 0.000 1.031 153 N CA 1.723 54.844 53.050 0.119 0.000 0.852 153 N CB -0.073 38.415 38.487 0.002 0.000 1.018 153 N HN 0.329 nan 8.380 nan 0.000 0.423 154 Q N -0.854 118.971 119.800 0.043 0.000 2.008 154 Q HA -0.101 4.239 4.340 -0.000 0.000 0.196 154 Q C 1.573 177.589 176.000 0.027 0.000 0.973 154 Q CA 1.351 57.133 55.803 -0.035 0.000 0.826 154 Q CB -0.178 28.419 28.738 -0.236 0.000 0.894 154 Q HN 0.699 nan 8.270 nan 0.000 0.439 155 H N -0.710 118.414 119.070 0.089 0.000 2.495 155 H HA 0.075 4.631 4.556 -0.000 0.000 0.287 155 H C 0.502 175.866 175.328 0.061 0.000 1.033 155 H CA -0.120 55.960 56.048 0.054 0.000 1.307 155 H CB 0.446 30.218 29.762 0.017 0.000 1.401 155 H HN -0.087 nan 8.280 nan 0.000 0.555 156 R N 0.889 121.516 120.500 0.213 0.000 2.700 156 R HA 0.404 4.744 4.340 -0.000 0.000 0.253 156 R C -0.390 176.077 176.300 0.279 0.000 1.091 156 R CA -0.630 55.593 56.100 0.206 0.000 1.104 156 R CB 1.404 31.812 30.300 0.179 0.000 1.202 156 R HN 0.170 nan 8.270 nan 0.000 0.532 157 E N -1.623 118.724 120.200 0.245 0.000 2.331 157 E HA 0.408 4.758 4.350 -0.000 0.000 0.275 157 E C -0.463 176.251 176.600 0.191 0.000 0.895 157 E CA 0.162 56.635 56.400 0.122 0.000 0.753 157 E CB 1.515 31.244 29.700 0.048 0.000 1.216 157 E HN 0.649 nan 8.360 nan 0.000 0.434 158 G N 2.020 110.893 108.800 0.122 0.000 2.323 158 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.292 158 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.292 158 G C -0.118 175.118 174.900 0.559 0.000 1.040 158 G CA 0.475 45.813 45.100 0.398 0.000 0.942 158 G HN 0.403 nan 8.290 nan 0.000 0.506 159 V N -0.343 119.986 119.914 0.692 0.000 2.567 159 V HA 0.591 4.710 4.120 -0.000 0.000 0.289 159 V C 0.813 176.952 176.094 0.075 0.000 1.049 159 V CA -0.284 62.150 62.300 0.224 0.000 0.969 159 V CB 1.881 33.612 31.823 -0.153 0.000 0.995 159 V HN 0.607 nan 8.190 nan 0.000 0.471 160 V N 5.900 125.737 119.914 -0.130 0.000 2.394 160 V HA 0.561 4.681 4.120 -0.000 0.000 0.282 160 V C -0.954 174.949 176.094 -0.319 0.000 1.031 160 V CA -0.237 61.951 62.300 -0.185 0.000 0.881 160 V CB 0.941 32.669 31.823 -0.159 0.000 0.982 160 V HN 0.613 nan 8.190 nan 0.000 0.451 161 F N 6.654 126.479 119.950 -0.208 0.000 2.427 161 F HA 0.563 5.089 4.527 -0.000 0.000 0.346 161 F C 0.175 175.807 175.800 -0.280 0.000 1.120 161 F CA -0.698 57.174 58.000 -0.213 0.000 1.033 161 F CB 1.624 40.503 39.000 -0.202 0.000 1.126 161 F HN 0.269 nan 8.300 nan 0.000 0.462 162 L N 5.742 126.854 121.223 -0.185 0.000 2.283 162 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 162 L C -0.831 175.746 176.870 -0.488 0.000 1.033 162 L CA -0.342 54.292 54.840 -0.343 0.000 0.848 162 L CB 0.549 42.337 42.059 -0.452 0.000 1.226 162 L HN 0.503 nan 8.230 nan 0.000 0.429 163 L N 3.258 124.359 121.223 -0.203 0.000 2.264 163 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 163 L C -0.834 176.123 176.870 0.146 0.000 1.039 163 L CA -0.383 54.397 54.840 -0.100 0.000 0.829 163 L CB 0.678 42.721 42.059 -0.028 0.000 1.211 163 L HN 0.480 nan 8.230 nan 0.000 0.427 164 W N 2.800 124.177 121.300 0.130 0.000 2.478 164 W HA 0.668 5.328 4.660 -0.000 0.000 0.318 164 W C 0.664 177.236 176.519 0.088 0.000 1.062 164 W CA -0.986 56.426 57.345 0.112 0.000 1.210 164 W CB 1.348 30.876 29.460 0.113 0.000 1.325 164 W HN 0.659 nan 8.180 nan 0.000 0.496 165 G N 1.227 110.193 108.800 0.276 0.000 2.722 165 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 165 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 165 G C 0.639 175.624 174.900 0.140 0.000 1.282 165 G CA -0.324 44.879 45.100 0.171 0.000 0.817 165 G HN 0.405 nan 8.290 nan 0.000 0.605 166 S N 0.286 116.049 115.700 0.105 0.000 2.400 166 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 166 S C 1.791 176.443 174.600 0.087 0.000 1.025 166 S CA 2.099 60.347 58.200 0.080 0.000 0.993 166 S CB -0.267 62.971 63.200 0.063 0.000 0.808 166 S HN 0.955 nan 8.310 nan 0.000 0.478 167 H N 1.718 120.806 119.070 0.030 0.000 2.293 167 H HA 0.066 4.622 4.556 -0.000 0.000 0.300 167 H C 2.108 177.450 175.328 0.024 0.000 1.082 167 H CA 1.716 57.778 56.048 0.024 0.000 1.308 167 H CB -0.540 29.235 29.762 0.020 0.000 1.375 167 H HN 0.309 nan 8.280 nan 0.000 0.495 168 A N 0.172 123.006 122.820 0.024 0.000 2.015 168 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 168 A C 2.247 179.792 177.584 -0.065 0.000 1.163 168 A CA 1.443 53.458 52.037 -0.037 0.000 0.646 168 A CB -0.406 18.625 19.000 0.053 0.000 0.806 168 A HN 0.640 nan 8.150 nan 0.000 0.448 169 Q N -0.327 119.459 119.800 -0.024 0.000 2.167 169 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 169 Q C 1.911 177.865 176.000 -0.077 0.000 0.970 169 Q CA 1.398 57.180 55.803 -0.034 0.000 0.855 169 Q CB -0.130 28.613 28.738 0.007 0.000 0.911 169 Q HN 0.617 nan 8.270 nan 0.000 0.438 170 K N 0.732 121.074 120.400 -0.097 0.000 2.097 170 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 170 K C 1.765 178.283 176.600 -0.137 0.000 1.050 170 K CA 0.851 57.072 56.287 -0.110 0.000 0.938 170 K CB 0.027 32.456 32.500 -0.119 0.000 0.718 170 K HN 0.060 nan 8.250 nan 0.000 0.442 171 K N -0.011 120.285 120.400 -0.173 0.000 2.515 171 K HA -0.055 4.265 4.320 -0.000 0.000 0.196 171 K C 1.615 178.117 176.600 -0.164 0.000 1.038 171 K CA 0.733 56.926 56.287 -0.158 0.000 0.967 171 K CB 0.159 32.566 32.500 -0.155 0.000 0.780 171 K HN 0.207 nan 8.250 nan 0.000 0.483 172 G N 0.003 108.700 108.800 -0.172 0.000 3.141 172 G HA2 0.055 4.015 3.960 -0.000 0.000 0.218 172 G HA3 0.055 4.015 3.960 -0.000 0.000 0.218 172 G C 1.273 176.054 174.900 -0.199 0.000 1.170 172 G CA 0.318 45.278 45.100 -0.234 0.000 0.769 172 G HN 0.220 nan 8.290 nan 0.000 0.546 173 A N 1.423 124.156 122.820 -0.144 0.000 1.969 173 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 173 A C 2.092 179.609 177.584 -0.112 0.000 1.169 173 A CA 1.102 53.073 52.037 -0.110 0.000 0.635 173 A CB -0.344 18.606 19.000 -0.083 0.000 0.810 173 A HN 0.766 nan 8.150 nan 0.000 0.445 174 I N -2.703 117.790 120.570 -0.128 0.000 3.752 174 I HA 0.377 4.547 4.170 -0.000 0.000 0.313 174 I C -0.335 175.697 176.117 -0.142 0.000 1.304 174 I CA -0.031 61.201 61.300 -0.113 0.000 1.171 174 I CB -0.303 37.638 38.000 -0.099 0.000 1.038 174 I HN 0.030 nan 8.210 nan 0.000 0.427 175 I N 1.323 121.781 120.570 -0.187 0.000 2.441 175 I HA 0.254 4.424 4.170 -0.000 0.000 0.295 175 I C -0.158 175.901 176.117 -0.097 0.000 0.994 175 I CA -0.549 60.620 61.300 -0.218 0.000 1.144 175 I CB 1.800 39.499 38.000 -0.503 0.000 1.314 175 I HN 0.091 nan 8.210 nan 0.000 0.445 176 D N 5.700 126.105 120.400 0.009 0.000 2.338 176 D HA 0.041 4.681 4.640 -0.000 0.000 0.255 176 D C 0.569 176.891 176.300 0.037 0.000 1.237 176 D CA -0.173 53.842 54.000 0.026 0.000 0.883 176 D CB 1.108 41.933 40.800 0.042 0.000 1.087 176 D HN 0.292 nan 8.370 nan 0.000 0.485 177 K N 2.140 122.543 120.400 0.005 0.000 2.574 177 K HA -0.067 4.253 4.320 -0.000 0.000 0.193 177 K C 1.521 178.156 176.600 0.058 0.000 1.035 177 K CA 0.832 57.127 56.287 0.013 0.000 0.982 177 K CB 0.154 32.646 32.500 -0.013 0.000 0.795 177 K HN 0.533 nan 8.250 nan 0.000 0.491 178 Q N -0.948 118.886 119.800 0.056 0.000 2.287 178 Q HA 0.154 4.494 4.340 -0.000 0.000 0.201 178 Q C 1.785 177.836 176.000 0.086 0.000 0.946 178 Q CA 0.398 56.248 55.803 0.078 0.000 0.868 178 Q CB 0.190 28.955 28.738 0.044 0.000 0.967 178 Q HN 0.109 nan 8.270 nan 0.000 0.516 179 R N -0.156 120.343 120.500 -0.001 0.000 2.090 179 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 179 R C 0.392 176.559 176.300 -0.222 0.000 1.110 179 R CA 0.823 56.836 56.100 -0.144 0.000 0.973 179 R CB 0.151 30.287 30.300 -0.272 0.000 0.869 179 R HN 0.278 nan 8.270 nan 0.000 0.440 180 H N -1.056 118.119 119.070 0.176 0.000 2.679 180 H HA 0.226 4.782 4.556 -0.000 0.000 0.367 180 H C -0.896 174.450 175.328 0.029 0.000 1.162 180 H CA -0.609 55.555 56.048 0.195 0.000 1.181 180 H CB 1.617 31.556 29.762 0.294 0.000 1.693 180 H HN 0.087 nan 8.280 nan 0.000 0.538 181 H N 1.856 120.779 119.070 -0.246 0.000 2.652 181 H HA 0.287 4.842 4.556 -0.000 0.000 0.298 181 H C -0.950 174.201 175.328 -0.294 0.000 1.076 181 H CA -0.575 55.062 56.048 -0.686 0.000 1.360 181 H CB 0.621 29.289 29.762 -1.824 0.000 1.421 181 H HN 0.145 nan 8.280 nan 0.000 0.464 182 V N 7.981 127.667 119.914 -0.380 0.000 2.370 182 V HA 0.205 4.325 4.120 -0.000 0.000 0.283 182 V C 0.029 175.867 176.094 -0.427 0.000 1.023 182 V CA -0.637 61.493 62.300 -0.284 0.000 0.857 182 V CB 1.458 33.159 31.823 -0.203 0.000 0.985 182 V HN 0.613 nan 8.190 nan 0.000 0.443 183 L N 5.933 126.910 121.223 -0.409 0.000 2.298 183 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 183 L C 0.052 176.824 176.870 -0.164 0.000 1.013 183 L CA -0.445 54.109 54.840 -0.476 0.000 0.824 183 L CB 1.396 42.904 42.059 -0.918 0.000 1.221 183 L HN 0.544 nan 8.230 nan 0.000 0.418 184 K N 2.730 123.145 120.400 0.026 0.000 2.118 184 K HA 0.923 5.243 4.320 -0.000 0.000 0.254 184 K C -0.674 176.116 176.600 0.318 0.000 0.961 184 K CA -0.592 55.805 56.287 0.184 0.000 0.876 184 K CB 2.440 34.981 32.500 0.068 0.000 1.077 184 K HN 0.666 nan 8.250 nan 0.000 0.440 185 A N 2.488 125.488 122.820 0.300 0.000 2.567 185 A HA 0.519 4.839 4.320 -0.000 0.000 0.291 185 A C -2.992 174.682 177.584 0.149 0.000 1.048 185 A CA -1.242 50.867 52.037 0.120 0.000 0.661 185 A CB 1.187 20.071 19.000 -0.194 0.000 1.288 185 A HN 0.392 nan 8.150 nan 0.000 0.424 186 P HA 0.205 nan 4.420 nan 0.000 0.275 186 P C -0.725 176.593 177.300 0.029 0.000 1.266 186 P CA -0.288 62.840 63.100 0.048 0.000 0.793 186 P CB 0.424 32.123 31.700 -0.001 0.000 1.074 187 D N 0.748 121.142 120.400 -0.009 0.000 2.443 187 D HA -0.007 4.633 4.640 -0.000 0.000 0.239 187 D C -1.518 174.522 176.300 -0.433 0.000 1.136 187 D CA -0.821 53.127 54.000 -0.087 0.000 0.879 187 D CB 0.457 41.234 40.800 -0.038 0.000 1.195 187 D HN 0.143 nan 8.370 nan 0.000 0.443 188 P HA -0.033 nan 4.420 nan 0.000 0.233 188 P C 0.314 177.166 177.300 -0.747 0.000 1.167 188 P CA 0.272 62.505 63.100 -1.445 0.000 0.770 188 P CB 0.239 31.065 31.700 -1.457 0.000 0.837 189 S N 0.689 116.158 115.700 -0.385 0.000 2.558 189 S HA 0.005 4.475 4.470 -0.000 0.000 0.291 189 S C -1.202 173.270 174.600 -0.214 0.000 1.306 189 S CA -0.858 57.216 58.200 -0.210 0.000 1.056 189 S CB -0.090 63.048 63.200 -0.105 0.000 0.836 189 S HN -0.052 nan 8.310 nan 0.000 0.504 190 P HA -0.144 nan 4.420 nan 0.000 0.216 190 P C 1.567 178.869 177.300 0.003 0.000 1.154 190 P CA 0.739 63.812 63.100 -0.045 0.000 0.865 190 P CB 0.015 31.725 31.700 0.016 0.000 0.789 191 L N -0.297 120.919 121.223 -0.011 0.000 2.079 191 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 191 L C 1.737 178.608 176.870 0.002 0.000 1.081 191 L CA 2.464 57.309 54.840 0.008 0.000 0.752 191 L CB -0.913 41.143 42.059 -0.005 0.000 0.896 191 L HN 0.024 nan 8.230 nan 0.000 0.433 192 S N -2.697 112.970 115.700 -0.055 0.000 2.603 192 S HA 0.372 4.842 4.470 -0.000 0.000 0.232 192 S C 1.696 176.217 174.600 -0.132 0.000 1.016 192 S CA 0.039 58.201 58.200 -0.063 0.000 0.976 192 S CB 0.067 63.228 63.200 -0.064 0.000 0.921 192 S HN 0.313 nan 8.310 nan 0.000 0.516 193 A N 1.973 124.640 122.820 -0.253 0.000 1.969 193 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 193 A C 1.833 179.168 177.584 -0.414 0.000 1.169 193 A CA 1.053 52.772 52.037 -0.530 0.000 0.635 193 A CB -0.778 17.663 19.000 -0.932 0.000 0.810 193 A HN 0.686 nan 8.150 nan 0.000 0.445 194 H N -1.240 117.840 119.070 0.018 0.000 2.539 194 H HA 0.168 4.724 4.556 -0.000 0.000 0.267 194 H C 1.149 176.519 175.328 0.070 0.000 0.982 194 H CA 0.355 56.492 56.048 0.148 0.000 1.146 194 H CB 0.208 30.060 29.762 0.151 0.000 1.382 194 H HN 0.441 nan 8.280 nan 0.000 0.577 195 R N -0.015 120.543 120.500 0.096 0.000 2.388 195 R HA 0.126 4.466 4.340 -0.000 0.000 0.247 195 R C 0.828 177.139 176.300 0.018 0.000 0.931 195 R CA 0.401 56.535 56.100 0.055 0.000 1.082 195 R CB 0.860 31.181 30.300 0.035 0.000 1.135 195 R HN 0.384 nan 8.270 nan 0.000 0.525 196 G N -0.431 108.368 108.800 -0.001 0.000 3.246 196 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 196 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 196 G C 0.391 175.208 174.900 -0.137 0.000 0.978 196 G CA -0.400 44.672 45.100 -0.047 0.000 0.825 196 G HN 0.270 nan 8.290 nan 0.000 0.546 197 F N 1.789 121.551 119.950 -0.313 0.000 2.098 197 F HA 0.470 4.997 4.527 -0.000 0.000 0.294 197 F C 0.880 176.444 175.800 -0.392 0.000 1.107 197 F CA 0.243 57.943 58.000 -0.500 0.000 1.234 197 F CB -0.073 38.510 39.000 -0.695 0.000 1.002 197 F HN -0.051 nan 8.300 nan 0.000 0.472 198 F N 1.840 121.652 119.950 -0.232 0.000 2.557 198 F HA 0.358 4.885 4.527 -0.000 0.000 0.384 198 F C 1.348 176.984 175.800 -0.274 0.000 1.057 198 F CA 0.245 58.084 58.000 -0.269 0.000 1.169 198 F CB -0.037 38.882 39.000 -0.135 0.000 1.070 198 F HN 0.350 nan 8.300 nan 0.000 0.554 199 G N 1.466 110.197 108.800 -0.114 0.000 2.159 199 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.227 199 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.227 199 G C 1.036 175.820 174.900 -0.195 0.000 0.986 199 G CA 0.033 45.060 45.100 -0.122 0.000 0.651 199 G HN 1.010 nan 8.290 nan 0.000 0.523 200 C N -0.786 118.286 119.300 -0.379 0.000 2.481 200 C HA 0.355 4.815 4.460 -0.000 0.000 0.275 200 C C 1.706 176.576 174.990 -0.200 0.000 1.419 200 C CA 0.676 59.458 59.018 -0.393 0.000 1.773 200 C CB -1.330 25.911 27.740 -0.830 0.000 1.862 200 C HN 0.766 nan 8.230 nan 0.000 0.530 201 N N -0.145 118.427 118.700 -0.213 0.000 2.714 201 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 201 N C 0.516 175.992 175.510 -0.057 0.000 1.117 201 N CA 1.103 54.096 53.050 -0.096 0.000 0.719 201 N CB -1.944 36.525 38.487 -0.030 0.000 1.081 201 N HN 0.784 nan 8.380 nan 0.000 0.557 202 H N -1.314 117.514 119.070 -0.402 0.000 2.352 202 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 202 H C 1.259 176.237 175.328 -0.584 0.000 1.097 202 H CA 1.600 57.356 56.048 -0.486 0.000 1.311 202 H CB -0.085 29.337 29.762 -0.567 0.000 1.377 202 H HN 0.328 nan 8.280 nan 0.000 0.504 203 F N 0.178 119.950 119.950 -0.296 0.000 2.186 203 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 203 F C 2.631 178.306 175.800 -0.207 0.000 1.090 203 F CA 0.962 58.548 58.000 -0.690 0.000 1.307 203 F CB -0.656 37.601 39.000 -1.237 0.000 1.019 203 F HN 0.034 nan 8.300 nan 0.000 0.489 204 V N -1.805 118.131 119.914 0.037 0.000 2.488 204 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 204 V C 2.018 178.186 176.094 0.122 0.000 1.046 204 V CA 1.191 63.559 62.300 0.114 0.000 1.053 204 V CB -0.993 30.875 31.823 0.074 0.000 0.679 204 V HN 0.353 nan 8.190 nan 0.000 0.458 205 L N 0.793 122.061 121.223 0.074 0.000 2.093 205 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 205 L C 3.049 180.021 176.870 0.171 0.000 1.085 205 L CA 1.591 56.496 54.840 0.109 0.000 0.755 205 L CB -0.859 41.235 42.059 0.059 0.000 0.904 205 L HN 0.440 nan 8.230 nan 0.000 0.435 206 A N 0.278 123.180 122.820 0.137 0.000 1.877 206 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 206 A C 2.076 179.840 177.584 0.301 0.000 1.186 206 A CA 1.894 54.057 52.037 0.210 0.000 0.620 206 A CB -0.553 18.584 19.000 0.228 0.000 0.822 206 A HN 0.394 nan 8.150 nan 0.000 0.443 207 N N -0.148 118.746 118.700 0.324 0.000 2.120 207 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 207 N C 1.914 177.540 175.510 0.194 0.000 1.024 207 N CA 1.541 54.751 53.050 0.266 0.000 0.852 207 N CB -0.481 38.182 38.487 0.295 0.000 1.003 207 N HN 0.648 nan 8.380 nan 0.000 0.424 208 Q N -0.849 119.062 119.800 0.186 0.000 2.181 208 Q HA -0.162 4.178 4.340 -0.000 0.000 0.205 208 Q C 1.863 177.948 176.000 0.142 0.000 0.980 208 Q CA 0.869 56.754 55.803 0.137 0.000 0.862 208 Q CB -0.150 28.663 28.738 0.125 0.000 0.905 208 Q HN 0.565 nan 8.270 nan 0.000 0.429 209 W N 1.058 122.349 121.300 -0.016 0.000 2.418 209 W HA -0.101 4.559 4.660 -0.000 0.000 0.292 209 W C 1.308 177.802 176.519 -0.042 0.000 1.213 209 W CA 0.865 58.158 57.345 -0.086 0.000 1.283 209 W CB -0.092 29.279 29.460 -0.149 0.000 1.119 209 W HN 0.138 nan 8.180 nan 0.000 0.542 210 L N 0.666 122.017 121.223 0.212 0.000 2.131 210 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 210 L C 2.372 179.228 176.870 -0.024 0.000 1.092 210 L CA 1.474 56.371 54.840 0.095 0.000 0.759 210 L CB -0.720 41.413 42.059 0.123 0.000 0.903 210 L HN -0.047 nan 8.230 nan 0.000 0.435 211 E N -0.387 119.804 120.200 -0.015 0.000 2.107 211 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 211 E C 2.090 178.629 176.600 -0.102 0.000 0.982 211 E CA 0.640 57.016 56.400 -0.040 0.000 0.809 211 E CB 0.027 29.723 29.700 -0.007 0.000 0.756 211 E HN 0.300 nan 8.360 nan 0.000 0.459 212 Q N 1.185 120.887 119.800 -0.164 0.000 2.226 212 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 212 Q C 1.266 177.081 176.000 -0.309 0.000 0.975 212 Q CA 1.354 57.007 55.803 -0.251 0.000 0.866 212 Q CB 0.169 28.690 28.738 -0.362 0.000 0.915 212 Q HN 0.028 nan 8.270 nan 0.000 0.440 213 R N -1.568 118.735 120.500 -0.329 0.000 2.427 213 R HA 0.256 4.596 4.340 -0.000 0.000 0.262 213 R C 0.588 176.798 176.300 -0.149 0.000 0.943 213 R CA 0.466 56.401 56.100 -0.276 0.000 1.081 213 R CB 0.480 30.584 30.300 -0.326 0.000 1.166 213 R HN 0.375 nan 8.270 nan 0.000 0.534 214 G N 1.665 110.394 108.800 -0.118 0.000 2.168 214 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 214 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 214 G C -0.003 174.866 174.900 -0.051 0.000 0.977 214 G CA 0.517 45.573 45.100 -0.073 0.000 0.659 214 G HN 0.454 nan 8.290 nan 0.000 0.533 215 E N 0.214 120.386 120.200 -0.047 0.000 2.250 215 E HA 0.580 4.930 4.350 -0.000 0.000 0.269 215 E C 0.451 177.041 176.600 -0.017 0.000 1.018 215 E CA -0.305 56.081 56.400 -0.024 0.000 0.873 215 E CB 0.678 30.373 29.700 -0.008 0.000 1.134 215 E HN 0.112 nan 8.360 nan 0.000 0.403 216 T N 4.322 118.867 114.554 -0.016 0.000 2.916 216 T HA 0.152 4.502 4.350 -0.000 0.000 0.303 216 T C -2.261 172.423 174.700 -0.027 0.000 1.025 216 T CA -0.924 61.163 62.100 -0.021 0.000 1.142 216 T CB 0.659 69.511 68.868 -0.026 0.000 0.947 216 T HN 0.331 nan 8.240 nan 0.000 0.544 217 P HA 0.276 nan 4.420 nan 0.000 0.274 217 P C -0.286 176.934 177.300 -0.133 0.000 1.246 217 P CA -0.689 62.390 63.100 -0.035 0.000 0.795 217 P CB 0.473 32.175 31.700 0.003 0.000 1.006 218 I N 1.206 121.616 120.570 -0.267 0.000 2.499 218 I HA 0.174 4.344 4.170 -0.000 0.000 0.296 218 I C 0.471 176.229 176.117 -0.598 0.000 0.992 218 I CA -0.269 60.688 61.300 -0.573 0.000 1.297 218 I CB 0.635 37.923 38.000 -1.187 0.000 1.410 218 I HN 0.303 nan 8.210 nan 0.000 0.507 219 D N 4.796 124.922 120.400 -0.458 0.000 2.396 219 D HA 0.120 4.760 4.640 -0.000 0.000 0.225 219 D C 0.426 176.550 176.300 -0.294 0.000 1.121 219 D CA -0.341 53.520 54.000 -0.231 0.000 0.853 219 D CB 0.466 41.222 40.800 -0.074 0.000 1.043 219 D HN 0.361 nan 8.370 nan 0.000 0.500 220 W N 2.795 124.089 121.300 -0.011 0.000 2.825 220 W HA 0.060 4.720 4.660 -0.000 0.000 0.243 220 W C 1.141 177.927 176.519 0.445 0.000 1.293 220 W CA -0.621 56.687 57.345 -0.061 0.000 1.403 220 W CB -0.139 29.220 29.460 -0.168 0.000 1.134 220 W HN 0.316 nan 8.180 nan 0.000 0.666 221 M N 4.049 123.925 119.600 0.459 0.000 2.266 221 M HA 0.210 4.690 4.480 -0.000 0.000 0.340 221 M C -2.254 174.209 176.300 0.272 0.000 1.486 221 M CA -2.495 52.925 55.300 0.201 0.000 1.209 221 M CB 0.116 32.686 32.600 -0.051 0.000 1.714 221 M HN -0.308 nan 8.290 nan 0.000 0.459 222 P HA 0.215 nan 4.420 nan 0.000 0.276 222 P C -1.291 176.127 177.300 0.196 0.000 1.235 222 P CA -0.252 63.001 63.100 0.255 0.000 0.772 222 P CB 0.466 32.216 31.700 0.083 0.000 0.871 223 V N 1.746 121.789 119.914 0.215 0.000 2.876 223 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 223 V C -0.341 175.831 176.094 0.129 0.000 1.085 223 V CA -1.297 61.102 62.300 0.165 0.000 0.945 223 V CB 2.150 34.024 31.823 0.085 0.000 1.017 223 V HN 0.205 nan 8.190 nan 0.000 0.428 224 L N 3.426 124.662 121.223 0.023 0.000 2.380 224 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 224 L C -1.800 175.061 176.870 -0.014 0.000 1.138 224 L CA -0.761 54.050 54.840 -0.048 0.000 0.832 224 L CB 0.226 42.167 42.059 -0.196 0.000 1.124 224 L HN 0.665 nan 8.230 nan 0.000 0.454 225 P HA 0.304 nan 4.420 nan 0.000 0.272 225 P C -0.538 176.746 177.300 -0.026 0.000 1.223 225 P CA -0.304 62.792 63.100 -0.006 0.000 0.784 225 P CB 0.811 32.511 31.700 0.000 0.000 0.923 226 A N 0.000 122.810 122.820 -0.017 0.000 2.254 226 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 226 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 226 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486