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 5eug_1_A 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 APQPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQHG ETPIDWMPVL PAESE 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 0.000 176.775 176.870 -0.158 0.000 1.165 5 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 5 L CB 0.000 41.953 42.059 -0.177 0.000 0.961 6 T N -1.311 113.176 114.554 -0.112 0.000 2.937 6 T HA 0.429 4.779 4.350 -0.001 0.000 0.283 6 T C 1.072 175.738 174.700 -0.057 0.000 1.012 6 T CA -0.310 61.736 62.100 -0.090 0.000 0.997 6 T CB 0.857 69.755 68.868 0.050 0.000 1.136 6 T HN 0.575 nan 8.240 nan 0.000 0.551 7 W N -0.468 120.874 121.300 0.070 0.000 2.335 7 W HA -0.124 4.536 4.660 0.001 0.000 0.311 7 W C 2.674 179.192 176.519 -0.002 0.000 1.213 7 W CA 1.473 58.858 57.345 0.067 0.000 1.274 7 W CB -0.445 29.111 29.460 0.161 0.000 1.148 7 W HN 0.957 nan 8.180 nan 0.000 0.498 8 H N 0.388 119.578 119.070 0.201 0.000 2.387 8 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 8 H C 1.756 177.100 175.328 0.028 0.000 1.090 8 H CA 2.231 58.321 56.048 0.070 0.000 1.332 8 H CB -0.439 29.347 29.762 0.040 0.000 1.386 8 H HN -0.097 nan 8.280 nan 0.000 0.516 9 D N -0.303 120.094 120.400 -0.005 0.000 2.116 9 D HA -0.157 4.483 4.640 -0.001 0.000 0.193 9 D C 2.151 178.371 176.300 -0.132 0.000 0.998 9 D CA 2.088 56.038 54.000 -0.083 0.000 0.836 9 D CB -0.310 40.452 40.800 -0.064 0.000 0.951 9 D HN 0.488 nan 8.370 nan 0.000 0.449 10 V N -2.126 117.732 119.914 -0.094 0.000 3.590 10 V HA 0.173 4.293 4.120 -0.001 0.000 0.265 10 V C 1.862 177.946 176.094 -0.018 0.000 1.239 10 V CA 0.402 62.661 62.300 -0.068 0.000 1.117 10 V CB -0.199 31.561 31.823 -0.107 0.000 0.818 10 V HN 0.053 nan 8.190 nan 0.000 0.451 11 L N 0.058 121.246 121.223 -0.058 0.000 2.731 11 L HA 0.499 4.839 4.340 -0.001 0.000 0.240 11 L C 2.626 179.360 176.870 -0.228 0.000 1.120 11 L CA 0.651 55.436 54.840 -0.092 0.000 0.913 11 L CB -0.068 41.961 42.059 -0.050 0.000 1.213 11 L HN 0.273 nan 8.230 nan 0.000 0.515 12 A N 0.824 123.417 122.820 -0.378 0.000 1.903 12 A HA -0.307 4.012 4.320 -0.001 0.000 0.219 12 A C 2.177 179.632 177.584 -0.217 0.000 1.191 12 A CA 2.419 54.189 52.037 -0.444 0.000 0.638 12 A CB -0.438 18.211 19.000 -0.585 0.000 0.823 12 A HN 0.493 nan 8.150 nan 0.000 0.451 13 E N -0.752 119.359 120.200 -0.148 0.000 2.077 13 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 13 E C 1.995 178.550 176.600 -0.074 0.000 0.989 13 E CA 1.438 57.791 56.400 -0.079 0.000 0.800 13 E CB -0.135 29.542 29.700 -0.039 0.000 0.746 13 E HN 0.639 nan 8.360 nan 0.000 0.452 14 E N 0.868 121.017 120.200 -0.087 0.000 2.110 14 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 14 E C 1.536 177.973 176.600 -0.272 0.000 0.988 14 E CA 1.392 57.754 56.400 -0.063 0.000 0.804 14 E CB 0.070 29.769 29.700 -0.001 0.000 0.745 14 E HN 0.122 nan 8.360 nan 0.000 0.458 15 K N -0.283 119.847 120.400 -0.450 0.000 2.555 15 K HA -0.018 4.302 4.320 -0.001 0.000 0.193 15 K C 1.098 177.581 176.600 -0.196 0.000 1.032 15 K CA 0.429 56.266 56.287 -0.751 0.000 1.004 15 K CB 0.243 32.367 32.500 -0.626 0.000 0.804 15 K HN 0.131 nan 8.250 nan 0.000 0.496 16 Q N 0.328 120.063 119.800 -0.109 0.000 2.247 16 Q HA 0.082 4.422 4.340 -0.001 0.000 0.204 16 Q C -0.162 175.843 176.000 0.008 0.000 0.872 16 Q CA 0.309 56.100 55.803 -0.019 0.000 0.951 16 Q CB 0.677 29.404 28.738 -0.018 0.000 1.099 16 Q HN 0.215 nan 8.270 nan 0.000 0.501 17 Q N 0.777 120.583 119.800 0.011 0.000 2.314 17 Q HA 0.133 4.473 4.340 -0.001 0.000 0.258 17 Q C -1.601 174.422 176.000 0.038 0.000 0.954 17 Q CA -1.804 54.045 55.803 0.077 0.000 0.890 17 Q CB 0.644 29.523 28.738 0.236 0.000 1.210 17 Q HN -0.067 nan 8.270 nan 0.000 0.410 18 P HA -0.247 nan 4.420 nan 0.000 0.217 18 P C 1.226 178.532 177.300 0.009 0.000 1.158 18 P CA 1.762 64.881 63.100 0.032 0.000 0.887 18 P CB -0.217 31.518 31.700 0.058 0.000 0.792 19 Y N -1.669 118.643 120.300 0.020 0.000 2.207 19 Y HA -0.203 4.346 4.550 -0.002 0.000 0.287 19 Y C 2.136 178.010 175.900 -0.044 0.000 1.156 19 Y CA 1.043 59.136 58.100 -0.011 0.000 1.182 19 Y CB -1.620 36.852 38.460 0.020 0.000 0.979 19 Y HN -0.073 nan 8.280 nan 0.000 0.521 20 F N 0.800 120.056 119.950 -1.156 0.000 2.118 20 F HA -0.022 4.506 4.527 0.001 0.000 0.293 20 F C 1.934 177.392 175.800 -0.569 0.000 1.102 20 F CA 1.375 58.727 58.000 -1.081 0.000 1.247 20 F CB -0.495 37.924 39.000 -0.968 0.000 1.017 20 F HN 0.061 nan 8.300 nan 0.000 0.475 21 L N 0.471 121.515 121.223 -0.298 0.000 2.083 21 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 21 L C 2.153 178.829 176.870 -0.324 0.000 1.083 21 L CA 1.682 56.363 54.840 -0.266 0.000 0.752 21 L CB -0.923 41.080 42.059 -0.094 0.000 0.899 21 L HN 0.261 nan 8.230 nan 0.000 0.433 22 N N -0.593 117.935 118.700 -0.287 0.000 2.244 22 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 22 N C 1.693 176.996 175.510 -0.345 0.000 1.016 22 N CA 1.618 54.523 53.050 -0.241 0.000 0.866 22 N CB 0.018 38.416 38.487 -0.149 0.000 0.980 22 N HN 0.107 nan 8.380 nan 0.000 0.430 23 T N 0.514 114.753 114.554 -0.525 0.000 2.708 23 T HA -0.037 4.313 4.350 -0.001 0.000 0.266 23 T C 1.823 176.127 174.700 -0.661 0.000 1.037 23 T CA 0.993 62.670 62.100 -0.705 0.000 1.146 23 T CB -0.254 67.943 68.868 -1.119 0.000 0.865 23 T HN 0.166 nan 8.240 nan 0.000 0.435 24 L N 0.973 121.794 121.223 -0.669 0.000 2.093 24 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 24 L C 2.843 179.557 176.870 -0.259 0.000 1.085 24 L CA 1.246 55.833 54.840 -0.421 0.000 0.755 24 L CB -0.596 41.228 42.059 -0.391 0.000 0.904 24 L HN 0.392 nan 8.230 nan 0.000 0.435 25 Q N -1.140 118.513 119.800 -0.245 0.000 2.167 25 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 25 Q C 2.027 177.935 176.000 -0.153 0.000 0.970 25 Q CA 1.753 57.459 55.803 -0.161 0.000 0.855 25 Q CB -0.558 28.099 28.738 -0.133 0.000 0.911 25 Q HN 0.377 nan 8.270 nan 0.000 0.438 26 T N 1.097 115.530 114.554 -0.202 0.000 2.746 26 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 26 T C 2.100 176.690 174.700 -0.183 0.000 1.039 26 T CA 1.222 63.206 62.100 -0.193 0.000 1.142 26 T CB -0.188 68.532 68.868 -0.246 0.000 0.866 26 T HN 0.068 nan 8.240 nan 0.000 0.444 27 V N 1.734 121.524 119.914 -0.207 0.000 2.261 27 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 27 V C 2.897 178.969 176.094 -0.037 0.000 1.047 27 V CA 1.783 64.024 62.300 -0.097 0.000 1.015 27 V CB -1.215 30.593 31.823 -0.025 0.000 0.642 27 V HN 0.524 nan 8.190 nan 0.000 0.446 28 A N -0.644 122.143 122.820 -0.055 0.000 1.940 28 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 28 A C 2.566 180.129 177.584 -0.035 0.000 1.176 28 A CA 2.340 54.356 52.037 -0.035 0.000 0.631 28 A CB -0.794 18.180 19.000 -0.044 0.000 0.814 28 A HN 0.512 nan 8.150 nan 0.000 0.446 29 S N -0.494 115.176 115.700 -0.050 0.000 2.356 29 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 29 S C 1.928 176.513 174.600 -0.025 0.000 1.032 29 S CA 1.587 59.763 58.200 -0.041 0.000 1.005 29 S CB -0.428 62.741 63.200 -0.052 0.000 0.867 29 S HN 0.637 nan 8.310 nan 0.000 0.449 30 E N 0.684 120.873 120.200 -0.019 0.000 2.110 30 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 30 E C 2.421 179.023 176.600 0.004 0.000 0.988 30 E CA 0.817 57.223 56.400 0.010 0.000 0.804 30 E CB -0.241 29.500 29.700 0.068 0.000 0.745 30 E HN 0.525 nan 8.360 nan 0.000 0.458 31 R N 0.447 120.947 120.500 -0.000 0.000 2.127 31 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 31 R C 1.878 178.167 176.300 -0.019 0.000 1.134 31 R CA 0.956 57.047 56.100 -0.015 0.000 0.975 31 R CB -0.004 30.291 30.300 -0.009 0.000 0.865 31 R HN 0.178 nan 8.270 nan 0.000 0.447 32 Q N -0.522 119.269 119.800 -0.015 0.000 2.282 32 Q HA 0.052 4.391 4.340 -0.001 0.000 0.206 32 Q C 1.370 177.362 176.000 -0.014 0.000 0.878 32 Q CA 0.484 56.278 55.803 -0.015 0.000 0.944 32 Q CB 1.129 29.858 28.738 -0.014 0.000 1.100 32 Q HN 0.255 nan 8.270 nan 0.000 0.509 33 S N -1.156 114.535 115.700 -0.015 0.000 2.575 33 S HA 0.282 4.752 4.470 -0.001 0.000 0.215 33 S C 1.295 175.887 174.600 -0.013 0.000 0.966 33 S CA 0.514 58.706 58.200 -0.013 0.000 0.911 33 S CB 0.344 63.538 63.200 -0.010 0.000 0.780 33 S HN 0.400 nan 8.310 nan 0.000 0.514 34 G N 0.138 108.927 108.800 -0.017 0.000 2.163 34 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.213 34 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.213 34 G C 0.011 174.895 174.900 -0.026 0.000 0.991 34 G CA -0.053 45.036 45.100 -0.018 0.000 0.653 34 G HN 1.607 nan 8.290 nan 0.000 0.518 35 V N -1.989 117.905 119.914 -0.035 0.000 2.769 35 V HA 0.922 5.041 4.120 -0.001 0.000 0.312 35 V C 0.171 176.209 176.094 -0.094 0.000 1.061 35 V CA -0.319 61.947 62.300 -0.055 0.000 0.931 35 V CB 1.828 33.623 31.823 -0.047 0.000 1.010 35 V HN 0.340 nan 8.190 nan 0.000 0.433 36 T N 5.948 120.410 114.554 -0.153 0.000 2.817 36 T HA 0.608 4.957 4.350 -0.001 0.000 0.293 36 T C -0.236 174.219 174.700 -0.408 0.000 0.964 36 T CA -0.081 61.848 62.100 -0.285 0.000 1.085 36 T CB 0.645 69.300 68.868 -0.354 0.000 0.921 36 T HN 0.552 nan 8.240 nan 0.000 0.502 37 I N 3.438 123.782 120.570 -0.376 0.000 2.404 37 I HA 0.386 4.555 4.170 -0.001 0.000 0.293 37 I C -0.675 175.225 176.117 -0.363 0.000 0.992 37 I CA -1.185 59.936 61.300 -0.298 0.000 1.149 37 I CB 1.118 39.092 38.000 -0.044 0.000 1.315 37 I HN 0.570 nan 8.210 nan 0.000 0.446 38 Y N 6.638 126.928 120.300 -0.017 0.000 2.409 38 Y HA 0.525 5.072 4.550 -0.005 0.000 0.339 38 Y C -2.040 173.831 175.900 -0.049 0.000 1.033 38 Y CA -2.702 55.389 58.100 -0.014 0.000 1.094 38 Y CB 1.200 39.660 38.460 0.000 0.000 1.210 38 Y HN 0.378 nan 8.280 nan 0.000 0.456 39 P HA 0.259 nan 4.420 nan 0.000 0.282 39 P C -2.724 174.654 177.300 0.130 0.000 1.287 39 P CA -1.918 61.280 63.100 0.163 0.000 0.792 39 P CB 0.431 32.162 31.700 0.051 0.000 1.163 40 P HA 0.018 nan 4.420 nan 0.000 0.268 40 P C 1.009 178.351 177.300 0.070 0.000 1.208 40 P CA 0.278 63.439 63.100 0.101 0.000 0.777 40 P CB 0.159 31.926 31.700 0.112 0.000 0.875 41 Q N 2.900 122.739 119.800 0.064 0.000 2.181 41 Q HA -0.219 4.120 4.340 -0.001 0.000 0.205 41 Q C 1.537 177.594 176.000 0.095 0.000 0.980 41 Q CA 1.997 57.842 55.803 0.071 0.000 0.862 41 Q CB -0.632 28.149 28.738 0.072 0.000 0.905 41 Q HN 0.452 nan 8.270 nan 0.000 0.429 42 K N -0.968 119.489 120.400 0.094 0.000 2.439 42 K HA -0.042 4.278 4.320 -0.001 0.000 0.197 42 K C 0.731 177.396 176.600 0.108 0.000 1.041 42 K CA 1.504 57.856 56.287 0.108 0.000 0.970 42 K CB 0.173 32.732 32.500 0.098 0.000 0.773 42 K HN 0.053 nan 8.250 nan 0.000 0.479 43 D N 0.297 120.745 120.400 0.080 0.000 2.389 43 D HA 0.031 4.671 4.640 -0.001 0.000 0.206 43 D C 1.577 177.850 176.300 -0.045 0.000 1.055 43 D CA 0.201 54.230 54.000 0.049 0.000 0.856 43 D CB 0.405 41.259 40.800 0.090 0.000 0.957 43 D HN 0.016 nan 8.370 nan 0.000 0.509 44 V N 0.465 120.323 119.914 -0.092 0.000 2.469 44 V HA -0.209 3.910 4.120 -0.001 0.000 0.251 44 V C 1.243 177.030 176.094 -0.512 0.000 1.064 44 V CA 1.406 63.482 62.300 -0.373 0.000 1.066 44 V CB -0.434 31.076 31.823 -0.522 0.000 0.667 44 V HN 0.129 nan 8.190 nan 0.000 0.461 45 F N -0.342 119.609 119.950 0.001 0.000 2.708 45 F HA 0.319 4.847 4.527 0.002 0.000 0.300 45 F C 1.587 177.412 175.800 0.041 0.000 1.118 45 F CA -0.381 57.702 58.000 0.138 0.000 1.307 45 F CB -0.486 38.583 39.000 0.115 0.000 0.986 45 F HN 0.050 nan 8.300 nan 0.000 0.522 46 N N 1.051 119.707 118.700 -0.074 0.000 2.289 46 N HA -0.153 4.587 4.740 -0.001 0.000 0.184 46 N C 2.151 177.361 175.510 -0.500 0.000 1.016 46 N CA 1.141 53.933 53.050 -0.430 0.000 0.872 46 N CB -0.173 38.016 38.487 -0.497 0.000 0.973 46 N HN 0.331 nan 8.380 nan 0.000 0.433 47 A N -0.189 122.440 122.820 -0.318 0.000 1.972 47 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 47 A C 1.818 179.200 177.584 -0.336 0.000 1.169 47 A CA 0.890 52.719 52.037 -0.346 0.000 0.635 47 A CB -0.732 17.989 19.000 -0.465 0.000 0.810 47 A HN 0.213 nan 8.150 nan 0.000 0.446 48 F N -0.541 119.339 119.950 -0.117 0.000 2.206 48 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 48 F C 2.493 178.368 175.800 0.125 0.000 1.090 48 F CA 1.287 59.216 58.000 -0.117 0.000 1.323 48 F CB -0.348 38.485 39.000 -0.278 0.000 1.028 48 F HN 0.071 nan 8.300 nan 0.000 0.492 49 R N -0.474 120.115 120.500 0.150 0.000 2.083 49 R HA -0.158 4.181 4.340 -0.001 0.000 0.237 49 R C 1.946 178.434 176.300 0.313 0.000 1.137 49 R CA 1.629 57.803 56.100 0.123 0.000 0.951 49 R CB -0.432 29.768 30.300 -0.167 0.000 0.851 49 R HN 0.202 nan 8.270 nan 0.000 0.434 50 F N -0.629 119.429 119.950 0.179 0.000 2.569 50 F HA 0.112 4.639 4.527 -0.001 0.000 0.295 50 F C 0.715 176.606 175.800 0.151 0.000 1.115 50 F CA 0.502 58.589 58.000 0.144 0.000 1.450 50 F CB 0.063 39.129 39.000 0.111 0.000 1.107 50 F HN -0.238 nan 8.300 nan 0.000 0.563 51 T N 1.189 115.957 114.554 0.357 0.000 3.009 51 T HA 0.185 4.534 4.350 -0.001 0.000 0.346 51 T C -0.067 174.890 174.700 0.429 0.000 1.092 51 T CA -0.568 61.716 62.100 0.306 0.000 1.080 51 T CB 1.546 70.558 68.868 0.240 0.000 1.037 51 T HN -0.189 nan 8.240 nan 0.000 0.487 52 E N 1.655 122.019 120.200 0.273 0.000 2.392 52 E HA 0.127 4.477 4.350 -0.001 0.000 0.256 52 E C 1.247 177.709 176.600 -0.230 0.000 1.145 52 E CA -0.489 55.987 56.400 0.126 0.000 0.929 52 E CB 0.837 30.560 29.700 0.038 0.000 0.998 52 E HN 0.411 nan 8.360 nan 0.000 0.442 53 L N 2.660 123.306 121.223 -0.962 0.000 2.021 53 L HA -0.160 4.180 4.340 -0.001 0.000 0.215 53 L C 1.792 178.380 176.870 -0.470 0.000 1.074 53 L CA 2.809 56.941 54.840 -1.180 0.000 0.760 53 L CB -0.942 40.360 42.059 -1.262 0.000 0.889 53 L HN 0.653 nan 8.230 nan 0.000 0.433 54 G N -2.068 106.554 108.800 -0.298 0.000 2.744 54 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.211 54 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.211 54 G C 0.961 175.811 174.900 -0.084 0.000 1.143 54 G CA 0.594 45.603 45.100 -0.151 0.000 0.788 54 G HN 0.455 nan 8.290 nan 0.000 0.534 55 D N 0.068 120.426 120.400 -0.070 0.000 2.349 55 D HA 0.079 4.719 4.640 -0.001 0.000 0.214 55 D C 0.953 177.252 176.300 -0.001 0.000 1.063 55 D CA -0.056 53.937 54.000 -0.012 0.000 0.847 55 D CB 0.760 41.575 40.800 0.026 0.000 0.933 55 D HN 0.034 nan 8.370 nan 0.000 0.513 56 V N 1.632 121.535 119.914 -0.019 0.000 2.493 56 V HA -0.032 4.088 4.120 -0.001 0.000 0.292 56 V C 1.408 177.483 176.094 -0.031 0.000 1.016 56 V CA 0.694 62.988 62.300 -0.009 0.000 1.097 56 V CB 1.073 32.887 31.823 -0.015 0.000 0.947 56 V HN -0.037 nan 8.190 nan 0.000 0.479 57 K N 3.239 123.620 120.400 -0.033 0.000 2.367 57 K HA 0.328 4.648 4.320 -0.001 0.000 0.198 57 K C -0.285 176.278 176.600 -0.061 0.000 1.132 57 K CA 0.319 56.592 56.287 -0.024 0.000 0.941 57 K CB 1.097 33.590 32.500 -0.013 0.000 1.052 57 K HN 0.508 nan 8.250 nan 0.000 0.507 58 V N 1.786 121.651 119.914 -0.081 0.000 2.709 58 V HA 0.327 4.447 4.120 -0.001 0.000 0.308 58 V C -0.906 175.099 176.094 -0.149 0.000 1.062 58 V CA -0.999 61.240 62.300 -0.101 0.000 0.901 58 V CB 2.178 34.029 31.823 0.047 0.000 1.003 58 V HN -0.217 nan 8.190 nan 0.000 0.425 59 V N 5.747 125.481 119.914 -0.300 0.000 2.357 59 V HA 0.526 4.646 4.120 -0.001 0.000 0.284 59 V C -0.335 175.662 176.094 -0.161 0.000 1.018 59 V CA -0.290 61.860 62.300 -0.250 0.000 0.841 59 V CB 1.575 33.136 31.823 -0.437 0.000 0.991 59 V HN 0.697 nan 8.190 nan 0.000 0.437 60 I N 6.076 126.592 120.570 -0.090 0.000 2.382 60 I HA 0.392 4.562 4.170 -0.001 0.000 0.285 60 I C -0.338 175.744 176.117 -0.058 0.000 1.007 60 I CA -0.405 60.784 61.300 -0.186 0.000 1.142 60 I CB 1.446 39.356 38.000 -0.151 0.000 1.289 60 I HN 0.331 nan 8.210 nan 0.000 0.453 61 L N 5.796 126.970 121.223 -0.081 0.000 2.331 61 L HA 0.493 4.833 4.340 -0.001 0.000 0.278 61 L C 0.912 177.836 176.870 0.090 0.000 1.106 61 L CA -0.095 54.748 54.840 0.006 0.000 0.824 61 L CB 0.945 43.021 42.059 0.028 0.000 1.142 61 L HN 0.683 nan 8.230 nan 0.000 0.443 62 G N 1.448 110.214 108.800 -0.056 0.000 2.753 62 G HA2 0.368 4.327 3.960 -0.001 0.000 0.285 62 G HA3 0.368 4.327 3.960 -0.001 0.000 0.285 62 G C -0.144 174.693 174.900 -0.105 0.000 1.344 62 G CA -0.218 44.749 45.100 -0.222 0.000 1.050 62 G HN 0.637 nan 8.290 nan 0.000 0.532 63 Q N -1.565 118.146 119.800 -0.148 0.000 2.596 63 Q HA 0.192 4.531 4.340 -0.001 0.000 0.190 63 Q C -0.501 175.408 176.000 -0.152 0.000 0.905 63 Q CA -0.006 55.746 55.803 -0.084 0.000 0.846 63 Q CB 0.424 29.110 28.738 -0.086 0.000 1.117 63 Q HN 0.440 nan 8.270 nan 0.000 0.630 64 D N 1.273 121.545 120.400 -0.212 0.000 2.168 64 D HA 0.347 4.987 4.640 -0.001 0.000 0.246 64 D C -2.533 173.553 176.300 -0.356 0.000 1.050 64 D CA -2.024 51.822 54.000 -0.258 0.000 0.857 64 D CB 1.632 42.217 40.800 -0.358 0.000 1.169 64 D HN 0.047 nan 8.370 nan 0.000 0.453 65 P HA 0.062 nan 4.420 nan 0.000 0.272 65 P C -0.637 176.504 177.300 -0.265 0.000 1.223 65 P CA -0.129 62.772 63.100 -0.332 0.000 0.784 65 P CB 0.199 31.774 31.700 -0.209 0.000 0.923 66 Y N 1.065 121.241 120.300 -0.206 0.000 2.702 66 Y HA -0.010 4.537 4.550 -0.004 0.000 0.336 66 Y C 1.835 177.617 175.900 -0.196 0.000 1.235 66 Y CA 0.926 58.875 58.100 -0.253 0.000 1.492 66 Y CB -0.190 38.123 38.460 -0.245 0.000 1.308 66 Y HN 0.541 nan 8.280 nan 0.000 0.589 67 H N -1.010 118.103 119.070 0.073 0.000 2.528 67 H HA 0.483 5.047 4.556 0.013 0.000 0.282 67 H C 0.408 175.767 175.328 0.051 0.000 1.097 67 H CA -0.438 55.667 56.048 0.095 0.000 1.121 67 H CB -0.127 29.670 29.762 0.059 0.000 1.590 67 H HN 0.595 nan 8.280 nan 0.000 0.553 68 G N 0.919 109.604 108.800 -0.192 0.000 2.471 68 G HA2 0.453 4.413 3.960 -0.001 0.000 0.332 68 G HA3 0.453 4.413 3.960 -0.001 0.000 0.332 68 G C -2.729 171.809 174.900 -0.603 0.000 1.176 68 G CA -2.388 42.584 45.100 -0.212 0.000 0.949 68 G HN 0.061 nan 8.290 nan 0.000 0.488 69 P HA 0.174 nan 4.420 nan 0.000 0.267 69 P C 0.899 178.030 177.300 -0.282 0.000 1.205 69 P CA 1.223 64.132 63.100 -0.320 0.000 0.765 69 P CB 1.199 32.895 31.700 -0.006 0.000 0.828 70 G N 2.613 111.257 108.800 -0.259 0.000 2.199 70 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 70 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 70 G C 0.894 175.714 174.900 -0.134 0.000 0.982 70 G CA 0.425 45.441 45.100 -0.140 0.000 0.632 70 G HN 0.535 nan 8.290 nan 0.000 0.529 71 Q N 0.234 119.903 119.800 -0.219 0.000 1.940 71 Q HA 0.486 4.826 4.340 -0.001 0.000 0.200 71 Q C 1.888 177.927 176.000 0.066 0.000 0.977 71 Q CA 0.656 56.368 55.803 -0.151 0.000 0.841 71 Q CB -0.059 28.508 28.738 -0.285 0.000 0.901 71 Q HN 0.899 nan 8.270 nan 0.000 0.446 72 A N 1.784 124.628 122.820 0.041 0.000 2.524 72 A HA 0.063 4.382 4.320 -0.001 0.000 0.250 72 A C -0.309 177.360 177.584 0.141 0.000 1.078 72 A CA 0.316 52.410 52.037 0.095 0.000 0.761 72 A CB -0.457 18.559 19.000 0.027 0.000 1.012 72 A HN 0.657 nan 8.150 nan 0.000 0.500 73 H N 0.176 119.287 119.070 0.068 0.000 2.777 73 H HA 0.486 5.042 4.556 -0.001 0.000 0.244 73 H C 0.740 176.095 175.328 0.044 0.000 1.185 73 H CA 0.146 56.246 56.048 0.087 0.000 0.945 73 H CB -0.117 29.747 29.762 0.171 0.000 1.994 73 H HN 1.375 nan 8.280 nan 0.000 0.638 74 G N 0.585 109.227 108.800 -0.264 0.000 2.175 74 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 74 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 74 G C -0.261 174.435 174.900 -0.339 0.000 0.982 74 G CA 0.148 45.081 45.100 -0.279 0.000 0.641 74 G HN 0.393 nan 8.290 nan 0.000 0.527 75 L N 0.855 121.808 121.223 -0.449 0.000 2.325 75 L HA 0.752 5.091 4.340 -0.001 0.000 0.281 75 L C 0.963 177.671 176.870 -0.270 0.000 1.004 75 L CA -0.733 53.927 54.840 -0.300 0.000 0.823 75 L CB 1.837 43.769 42.059 -0.210 0.000 1.236 75 L HN 0.310 nan 8.230 nan 0.000 0.415 76 A N 2.791 125.465 122.820 -0.242 0.000 2.584 76 A HA 0.168 4.487 4.320 -0.001 0.000 0.239 76 A C 0.554 178.043 177.584 -0.159 0.000 1.043 76 A CA 0.504 52.309 52.037 -0.387 0.000 0.756 76 A CB -0.606 18.187 19.000 -0.344 0.000 0.963 76 A HN 0.811 nan 8.150 nan 0.000 0.511 77 F N 0.238 120.081 119.950 -0.178 0.000 2.666 77 F HA -0.225 4.301 4.527 -0.001 0.000 0.458 77 F C 1.278 177.186 175.800 0.179 0.000 0.561 77 F CA 1.467 59.438 58.000 -0.048 0.000 1.129 77 F CB -1.802 37.239 39.000 0.069 0.000 1.751 77 F HN 0.694 nan 8.300 nan 0.000 0.275 78 S N 0.139 115.984 115.700 0.242 0.000 2.610 78 S HA 0.727 5.197 4.470 -0.001 0.000 0.273 78 S C -0.145 174.710 174.600 0.424 0.000 1.274 78 S CA 0.113 58.474 58.200 0.269 0.000 1.023 78 S CB 1.305 64.620 63.200 0.192 0.000 0.962 78 S HN 0.693 nan 8.310 nan 0.000 0.523 79 V N 2.135 122.278 119.914 0.382 0.000 3.001 79 V HA 0.699 4.819 4.120 -0.001 0.000 0.314 79 V C -0.308 175.950 176.094 0.273 0.000 1.099 79 V CA -1.410 61.068 62.300 0.296 0.000 0.989 79 V CB 1.327 33.144 31.823 -0.010 0.000 1.040 79 V HN 0.967 nan 8.190 nan 0.000 0.434 80 R N 1.269 121.822 120.500 0.087 0.000 2.707 80 R HA 0.392 4.731 4.340 -0.001 0.000 0.270 80 R C -2.473 173.734 176.300 -0.153 0.000 1.083 80 R CA -1.378 54.634 56.100 -0.145 0.000 1.182 80 R CB -0.253 29.940 30.300 -0.178 0.000 1.084 80 R HN 0.520 nan 8.270 nan 0.000 0.528 81 P HA -0.035 nan 4.420 nan 0.000 0.266 81 P C 0.553 177.765 177.300 -0.147 0.000 1.195 81 P CA 0.852 63.798 63.100 -0.257 0.000 0.768 81 P CB 0.563 32.014 31.700 -0.414 0.000 0.838 82 G N 1.909 110.665 108.800 -0.074 0.000 2.195 82 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.246 82 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.246 82 G C 0.127 175.001 174.900 -0.043 0.000 0.984 82 G CA -0.418 44.649 45.100 -0.055 0.000 0.633 82 G HN 0.459 nan 8.290 nan 0.000 0.525 83 I N 1.845 122.389 120.570 -0.043 0.000 2.440 83 I HA 0.609 4.779 4.170 -0.001 0.000 0.294 83 I C 1.266 177.356 176.117 -0.046 0.000 0.995 83 I CA -0.476 60.789 61.300 -0.058 0.000 1.306 83 I CB 1.061 39.011 38.000 -0.083 0.000 1.407 83 I HN 0.372 nan 8.210 nan 0.000 0.501 84 A N 6.806 129.587 122.820 -0.064 0.000 2.531 84 A HA 0.210 4.530 4.320 -0.001 0.000 0.236 84 A C 0.264 177.800 177.584 -0.080 0.000 1.062 84 A CA -0.144 51.861 52.037 -0.054 0.000 0.760 84 A CB -0.259 18.704 19.000 -0.062 0.000 0.995 84 A HN 0.606 nan 8.150 nan 0.000 0.501 85 I N 3.917 124.463 120.570 -0.039 0.000 2.581 85 I HA 0.103 4.273 4.170 -0.001 0.000 0.285 85 I C -1.892 174.154 176.117 -0.119 0.000 1.129 85 I CA -1.133 60.126 61.300 -0.068 0.000 1.397 85 I CB 0.386 38.385 38.000 -0.002 0.000 1.399 85 I HN 0.429 nan 8.210 nan 0.000 0.537 86 P HA 0.118 nan 4.420 nan 0.000 0.272 86 P C -2.004 175.259 177.300 -0.062 0.000 1.223 86 P CA -1.176 61.816 63.100 -0.180 0.000 0.784 86 P CB 0.160 31.628 31.700 -0.385 0.000 0.923 87 P HA -0.220 nan 4.420 nan 0.000 0.218 87 P C 1.311 178.597 177.300 -0.023 0.000 1.154 87 P CA 1.859 64.953 63.100 -0.010 0.000 0.872 87 P CB -0.164 31.538 31.700 0.004 0.000 0.790 88 S N -1.031 114.683 115.700 0.023 0.000 2.382 88 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 88 S C 1.724 176.244 174.600 -0.132 0.000 1.027 88 S CA 0.895 59.071 58.200 -0.039 0.000 0.991 88 S CB -0.966 62.325 63.200 0.152 0.000 0.823 88 S HN 0.075 nan 8.310 nan 0.000 0.469 89 L N 1.642 122.830 121.223 -0.057 0.000 2.179 89 L HA 0.174 4.514 4.340 -0.001 0.000 0.208 89 L C 1.833 178.446 176.870 -0.428 0.000 1.096 89 L CA 1.285 55.971 54.840 -0.257 0.000 0.779 89 L CB -0.653 41.254 42.059 -0.254 0.000 0.922 89 L HN 0.253 nan 8.230 nan 0.000 0.443 90 L N -0.229 120.859 121.223 -0.225 0.000 2.012 90 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 90 L C 2.271 179.169 176.870 0.047 0.000 1.073 90 L CA 1.459 56.266 54.840 -0.057 0.000 0.748 90 L CB -0.751 41.319 42.059 0.018 0.000 0.891 90 L HN 0.375 nan 8.230 nan 0.000 0.431 91 N N -0.372 118.328 118.700 0.000 0.000 2.244 91 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 91 N C 1.855 177.456 175.510 0.152 0.000 1.016 91 N CA 1.305 54.420 53.050 0.109 0.000 0.866 91 N CB -0.218 38.148 38.487 -0.201 0.000 0.980 91 N HN 0.342 nan 8.380 nan 0.000 0.430 92 M N -0.324 119.235 119.600 -0.068 0.000 2.080 92 M HA -0.183 4.297 4.480 -0.001 0.000 0.260 92 M C 1.603 178.018 176.300 0.193 0.000 1.068 92 M CA 1.335 56.716 55.300 0.134 0.000 1.109 92 M CB -0.373 32.250 32.600 0.038 0.000 1.342 92 M HN 0.068 nan 8.290 nan 0.000 0.405 93 Y N 0.992 121.329 120.300 0.062 0.000 2.207 93 Y HA -0.201 4.350 4.550 0.001 0.000 0.287 93 Y C 2.278 178.204 175.900 0.043 0.000 1.156 93 Y CA 1.117 59.259 58.100 0.070 0.000 1.182 93 Y CB -0.974 37.596 38.460 0.182 0.000 0.979 93 Y HN 0.251 nan 8.280 nan 0.000 0.521 94 K N -0.195 120.369 120.400 0.274 0.000 2.026 94 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 94 K C 2.066 178.718 176.600 0.087 0.000 1.048 94 K CA 1.658 58.038 56.287 0.156 0.000 0.929 94 K CB -0.162 32.416 32.500 0.129 0.000 0.713 94 K HN 0.102 nan 8.250 nan 0.000 0.439 95 E N 1.475 121.805 120.200 0.218 0.000 2.051 95 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 95 E C 1.856 178.404 176.600 -0.086 0.000 0.991 95 E CA 1.151 57.618 56.400 0.113 0.000 0.799 95 E CB -0.268 29.498 29.700 0.111 0.000 0.748 95 E HN 0.177 nan 8.360 nan 0.000 0.449 96 L N 0.321 121.355 121.223 -0.317 0.000 2.013 96 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 96 L C 2.509 179.055 176.870 -0.540 0.000 1.073 96 L CA 2.003 56.373 54.840 -0.784 0.000 0.753 96 L CB -0.428 40.701 42.059 -1.549 0.000 0.890 96 L HN 0.223 nan 8.230 nan 0.000 0.432 97 E N -0.273 119.797 120.200 -0.216 0.000 2.160 97 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 97 E C 1.666 178.285 176.600 0.032 0.000 0.991 97 E CA 1.064 57.530 56.400 0.110 0.000 0.810 97 E CB -0.052 29.751 29.700 0.172 0.000 0.742 97 E HN 0.409 nan 8.360 nan 0.000 0.466 98 N N -0.713 117.969 118.700 -0.030 0.000 2.467 98 N HA -0.037 4.703 4.740 -0.001 0.000 0.184 98 N C 1.229 176.725 175.510 -0.022 0.000 1.106 98 N CA 1.361 54.393 53.050 -0.030 0.000 0.892 98 N CB 0.508 38.959 38.487 -0.059 0.000 0.969 98 N HN 0.307 nan 8.380 nan 0.000 0.454 99 T N -3.772 110.760 114.554 -0.036 0.000 3.048 99 T HA 0.281 4.631 4.350 -0.001 0.000 0.254 99 T C 0.416 175.122 174.700 0.011 0.000 0.942 99 T CA -0.167 61.925 62.100 -0.014 0.000 0.931 99 T CB 0.546 69.403 68.868 -0.019 0.000 1.220 99 T HN -0.218 nan 8.240 nan 0.000 0.503 100 I N 4.137 124.702 120.570 -0.008 0.000 2.304 100 I HA 0.450 4.619 4.170 -0.001 0.000 0.291 100 I C -2.577 173.620 176.117 0.133 0.000 1.018 100 I CA -3.138 58.205 61.300 0.072 0.000 1.260 100 I CB 0.911 38.945 38.000 0.056 0.000 1.390 100 I HN 0.023 nan 8.210 nan 0.000 0.475 101 P HA 0.137 nan 4.420 nan 0.000 0.262 101 P C 0.907 178.283 177.300 0.126 0.000 1.182 101 P CA 0.586 63.749 63.100 0.104 0.000 0.761 101 P CB 0.532 32.281 31.700 0.082 0.000 0.795 102 G N 2.268 111.131 108.800 0.105 0.000 2.212 102 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.266 102 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.266 102 G C 0.102 175.066 174.900 0.106 0.000 0.978 102 G CA -0.328 44.823 45.100 0.085 0.000 0.632 102 G HN 0.537 nan 8.290 nan 0.000 0.537 103 F N 3.296 123.255 119.950 0.015 0.000 2.484 103 F HA 0.525 5.051 4.527 -0.001 0.000 0.360 103 F C 1.040 176.825 175.800 -0.025 0.000 1.101 103 F CA 0.934 58.934 58.000 0.001 0.000 1.251 103 F CB 0.963 39.963 39.000 0.001 0.000 1.132 103 F HN 0.351 nan 8.300 nan 0.000 0.570 104 T N 2.976 117.248 114.554 -0.469 0.000 2.901 104 T HA 0.419 4.768 4.350 -0.001 0.000 0.293 104 T C -0.619 173.801 174.700 -0.466 0.000 1.084 104 T CA -1.274 60.667 62.100 -0.264 0.000 1.008 104 T CB 1.341 70.104 68.868 -0.175 0.000 1.170 104 T HN 0.723 nan 8.240 nan 0.000 0.509 105 R N 1.774 122.158 120.500 -0.194 0.000 2.446 105 R HA 0.358 4.698 4.340 -0.001 0.000 0.314 105 R C -2.511 173.595 176.300 -0.323 0.000 1.003 105 R CA -0.926 55.062 56.100 -0.186 0.000 1.018 105 R CB -0.777 29.508 30.300 -0.024 0.000 0.945 105 R HN 0.428 nan 8.270 nan 0.000 0.419 106 P HA 0.015 nan 4.420 nan 0.000 0.270 106 P C -0.503 176.673 177.300 -0.206 0.000 1.223 106 P CA -0.061 62.756 63.100 -0.471 0.000 0.785 106 P CB 0.517 31.745 31.700 -0.787 0.000 0.923 107 N N 1.433 120.083 118.700 -0.083 0.000 2.276 107 N HA -0.021 4.719 4.740 -0.001 0.000 0.212 107 N C 0.021 175.611 175.510 0.133 0.000 1.127 107 N CA -0.035 53.038 53.050 0.037 0.000 0.834 107 N CB -0.181 38.343 38.487 0.062 0.000 1.014 107 N HN 0.603 nan 8.380 nan 0.000 0.491 108 H N -4.062 115.059 119.070 0.084 0.000 2.960 108 H HA 0.431 4.987 4.556 -0.001 0.000 0.323 108 H C -0.771 174.689 175.328 0.220 0.000 1.326 108 H CA -0.606 55.508 56.048 0.110 0.000 1.124 108 H CB 1.140 30.944 29.762 0.070 0.000 1.853 108 H HN -0.073 nan 8.280 nan 0.000 0.536 109 G N 0.317 109.278 108.800 0.268 0.000 3.993 109 G HA2 0.106 4.065 3.960 -0.001 0.000 0.294 109 G HA3 0.106 4.065 3.960 -0.001 0.000 0.294 109 G C -1.162 173.904 174.900 0.276 0.000 1.043 109 G CA -0.125 45.086 45.100 0.185 0.000 0.839 109 G HN 0.440 nan 8.290 nan 0.000 0.516 110 Y N 1.453 121.960 120.300 0.345 0.000 2.404 110 Y HA 0.497 5.046 4.550 -0.002 0.000 0.344 110 Y C 0.626 176.608 175.900 0.138 0.000 0.970 110 Y CA -1.170 57.064 58.100 0.224 0.000 1.180 110 Y CB 0.970 39.500 38.460 0.118 0.000 1.138 110 Y HN -0.018 nan 8.280 nan 0.000 0.510 111 L N 5.579 126.607 121.223 -0.324 0.000 2.872 111 L HA 0.198 4.537 4.340 -0.001 0.000 0.245 111 L C 1.758 178.448 176.870 -0.301 0.000 1.211 111 L CA 0.100 54.667 54.840 -0.455 0.000 1.013 111 L CB 0.044 41.764 42.059 -0.566 0.000 1.326 111 L HN 0.668 nan 8.230 nan 0.000 0.525 112 E N 1.364 121.228 120.200 -0.560 0.000 2.118 112 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 112 E C 2.210 178.748 176.600 -0.103 0.000 0.992 112 E CA 1.832 58.025 56.400 -0.344 0.000 0.804 112 E CB 0.216 29.585 29.700 -0.551 0.000 0.741 112 E HN 0.544 nan 8.360 nan 0.000 0.458 113 S N -0.451 115.233 115.700 -0.027 0.000 2.399 113 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 113 S C 1.620 176.380 174.600 0.267 0.000 1.022 113 S CA 0.863 59.131 58.200 0.113 0.000 0.983 113 S CB -0.667 62.631 63.200 0.165 0.000 0.803 113 S HN 0.413 nan 8.310 nan 0.000 0.480 114 W N 2.322 123.651 121.300 0.048 0.000 2.333 114 W HA 0.174 4.834 4.660 -0.000 0.000 0.316 114 W C 3.138 179.676 176.519 0.032 0.000 1.215 114 W CA 0.116 57.489 57.345 0.047 0.000 1.278 114 W CB -1.501 28.064 29.460 0.174 0.000 1.154 114 W HN 0.454 nan 8.180 nan 0.000 0.486 115 A N 0.362 123.373 122.820 0.319 0.000 1.908 115 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 115 A C 2.071 179.764 177.584 0.181 0.000 1.181 115 A CA 1.636 53.823 52.037 0.250 0.000 0.627 115 A CB -0.619 18.576 19.000 0.325 0.000 0.818 115 A HN 0.073 nan 8.150 nan 0.000 0.445 116 R N -0.045 120.524 120.500 0.116 0.000 2.241 116 R HA -0.066 4.274 4.340 -0.001 0.000 0.224 116 R C 1.484 177.819 176.300 0.059 0.000 1.101 116 R CA 1.160 57.303 56.100 0.071 0.000 0.995 116 R CB -0.589 29.720 30.300 0.015 0.000 0.870 116 R HN 0.756 nan 8.270 nan 0.000 0.463 117 Q N -1.028 118.802 119.800 0.051 0.000 2.319 117 Q HA 0.178 4.518 4.340 -0.001 0.000 0.202 117 Q C 0.434 176.425 176.000 -0.016 0.000 0.896 117 Q CA 0.461 56.260 55.803 -0.007 0.000 0.942 117 Q CB 0.893 29.583 28.738 -0.079 0.000 1.083 117 Q HN 0.478 nan 8.270 nan 0.000 0.510 118 G N 0.195 109.015 108.800 0.034 0.000 2.168 118 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.197 118 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.197 118 G C -0.035 174.879 174.900 0.023 0.000 0.997 118 G CA -0.313 44.803 45.100 0.026 0.000 0.658 118 G HN 0.160 nan 8.290 nan 0.000 0.513 119 V N 1.854 121.799 119.914 0.052 0.000 2.372 119 V HA 0.510 4.629 4.120 -0.001 0.000 0.261 119 V C 0.707 176.884 176.094 0.138 0.000 1.055 119 V CA -0.474 61.886 62.300 0.099 0.000 0.930 119 V CB 1.224 33.158 31.823 0.185 0.000 1.031 119 V HN 0.429 nan 8.190 nan 0.000 0.479 120 L N 7.391 128.658 121.223 0.073 0.000 2.325 120 L HA 0.370 4.710 4.340 -0.001 0.000 0.284 120 L C -0.115 176.770 176.870 0.024 0.000 1.089 120 L CA 0.455 55.317 54.840 0.038 0.000 0.836 120 L CB 0.358 42.427 42.059 0.017 0.000 1.184 120 L HN 0.540 nan 8.230 nan 0.000 0.444 121 L N 6.853 128.094 121.223 0.030 0.000 2.352 121 L HA 0.326 4.665 4.340 -0.001 0.000 0.272 121 L C -0.636 176.173 176.870 -0.102 0.000 1.109 121 L CA -0.309 54.561 54.840 0.050 0.000 0.952 121 L CB 0.643 42.788 42.059 0.143 0.000 1.314 121 L HN 0.500 nan 8.230 nan 0.000 0.427 122 L N 3.098 124.250 121.223 -0.118 0.000 2.276 122 L HA 0.460 4.800 4.340 -0.001 0.000 0.286 122 L C -0.074 176.702 176.870 -0.156 0.000 1.024 122 L CA -0.032 54.696 54.840 -0.187 0.000 0.826 122 L CB 0.727 42.678 42.059 -0.180 0.000 1.211 122 L HN 0.337 nan 8.230 nan 0.000 0.422 123 N N 1.878 120.450 118.700 -0.213 0.000 2.525 123 N HA 0.152 4.892 4.740 -0.001 0.000 0.271 123 N C 1.074 176.528 175.510 -0.093 0.000 1.194 123 N CA 0.606 53.532 53.050 -0.206 0.000 0.964 123 N CB 1.682 39.988 38.487 -0.300 0.000 1.126 123 N HN 0.761 nan 8.380 nan 0.000 0.452 124 T N -2.110 112.442 114.554 -0.003 0.000 3.023 124 T HA 0.050 4.399 4.350 -0.001 0.000 0.266 124 T C 0.788 175.571 174.700 0.139 0.000 1.093 124 T CA 0.496 62.666 62.100 0.116 0.000 1.129 124 T CB 0.087 69.106 68.868 0.252 0.000 0.899 124 T HN 0.141 nan 8.240 nan 0.000 0.491 125 V N 1.819 121.744 119.914 0.019 0.000 2.448 125 V HA 0.440 4.560 4.120 -0.001 0.000 0.295 125 V C 0.584 176.433 176.094 -0.408 0.000 1.025 125 V CA -0.733 61.543 62.300 -0.040 0.000 0.859 125 V CB 1.766 33.638 31.823 0.081 0.000 0.988 125 V HN 0.346 nan 8.190 nan 0.000 0.431 126 L N 3.726 124.292 121.223 -1.095 0.000 2.640 126 L HA 0.249 4.588 4.340 -0.001 0.000 0.230 126 L C 0.766 177.147 176.870 -0.815 0.000 1.123 126 L CA 0.351 54.515 54.840 -1.127 0.000 0.900 126 L CB 0.479 41.526 42.059 -1.687 0.000 1.146 126 L HN 0.868 nan 8.230 nan 0.000 0.484 127 T N -3.307 110.962 114.554 -0.475 0.000 2.864 127 T HA 0.687 5.037 4.350 -0.001 0.000 0.299 127 T C -0.875 173.846 174.700 0.035 0.000 1.166 127 T CA -0.764 61.328 62.100 -0.014 0.000 1.007 127 T CB 2.848 71.948 68.868 0.387 0.000 1.219 127 T HN -0.225 nan 8.240 nan 0.000 0.506 128 V N 0.213 120.057 119.914 -0.117 0.000 3.077 128 V HA 0.559 4.679 4.120 -0.001 0.000 0.299 128 V C -1.331 174.525 176.094 -0.396 0.000 1.276 128 V CA -1.065 61.052 62.300 -0.306 0.000 0.993 128 V CB 2.342 34.106 31.823 -0.099 0.000 1.076 128 V HN 1.032 nan 8.190 nan 0.000 0.434 129 R N 3.586 123.795 120.500 -0.485 0.000 2.438 129 R HA 0.661 5.000 4.340 -0.001 0.000 0.287 129 R C 0.382 176.605 176.300 -0.127 0.000 1.077 129 R CA 0.252 56.175 56.100 -0.294 0.000 1.034 129 R CB 1.081 31.252 30.300 -0.214 0.000 0.993 129 R HN 1.014 nan 8.270 nan 0.000 0.459 130 A N 1.952 124.703 122.820 -0.115 0.000 2.598 130 A HA 0.211 4.531 4.320 -0.001 0.000 0.239 130 A C 1.444 179.054 177.584 0.044 0.000 1.032 130 A CA 0.911 53.008 52.037 0.098 0.000 0.760 130 A CB -0.651 18.365 19.000 0.027 0.000 0.946 130 A HN 1.001 nan 8.150 nan 0.000 0.512 131 G N 1.270 110.126 108.800 0.093 0.000 2.186 131 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.266 131 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.266 131 G C 0.130 174.712 174.900 -0.531 0.000 0.982 131 G CA 0.762 45.760 45.100 -0.170 0.000 0.670 131 G HN 0.956 nan 8.290 nan 0.000 0.533 132 Q N -0.027 119.504 119.800 -0.449 0.000 2.798 132 Q HA 0.650 4.989 4.340 -0.001 0.000 0.250 132 Q C 0.424 176.253 176.000 -0.285 0.000 1.006 132 Q CA 0.201 55.813 55.803 -0.319 0.000 0.759 132 Q CB 0.998 29.638 28.738 -0.163 0.000 1.201 132 Q HN 0.842 nan 8.270 nan 0.000 0.486 133 A N 0.957 123.572 122.820 -0.341 0.000 2.531 133 A HA 0.136 4.456 4.320 -0.001 0.000 0.236 133 A C 0.027 177.508 177.584 -0.171 0.000 1.062 133 A CA 0.549 52.432 52.037 -0.256 0.000 0.760 133 A CB -0.336 18.539 19.000 -0.207 0.000 0.995 133 A HN 0.923 nan 8.150 nan 0.000 0.501 134 H N 0.609 119.667 119.070 -0.020 0.000 3.047 134 H HA -0.235 4.316 4.556 -0.009 0.000 0.263 134 H C 1.598 176.937 175.328 0.019 0.000 1.168 134 H CA 1.122 57.165 56.048 -0.007 0.000 1.152 134 H CB -2.079 27.673 29.762 -0.018 0.000 1.278 134 H HN 0.878 nan 8.280 nan 0.000 0.339 135 S N -1.006 114.720 115.700 0.042 0.000 2.442 135 S HA -0.157 4.312 4.470 -0.001 0.000 0.236 135 S C 1.210 175.931 174.600 0.202 0.000 1.007 135 S CA 1.553 59.784 58.200 0.052 0.000 0.965 135 S CB -0.083 63.078 63.200 -0.065 0.000 0.773 135 S HN 0.798 nan 8.310 nan 0.000 0.504 136 H N 0.041 119.171 119.070 0.099 0.000 2.505 136 H HA 0.521 5.078 4.556 0.001 0.000 0.286 136 H C 1.849 177.295 175.328 0.197 0.000 1.072 136 H CA -0.007 56.130 56.048 0.147 0.000 1.141 136 H CB 0.290 30.186 29.762 0.222 0.000 1.550 136 H HN 0.532 nan 8.280 nan 0.000 0.547 137 A N 0.812 123.795 122.820 0.273 0.000 2.121 137 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 137 A C 1.996 179.694 177.584 0.191 0.000 1.154 137 A CA 1.444 53.622 52.037 0.235 0.000 0.679 137 A CB -0.146 18.967 19.000 0.189 0.000 0.795 137 A HN 0.378 nan 8.150 nan 0.000 0.458 138 S N -1.188 114.599 115.700 0.145 0.000 2.602 138 S HA 0.372 4.841 4.470 -0.001 0.000 0.240 138 S C 1.122 175.749 174.600 0.045 0.000 0.992 138 S CA -0.295 57.960 58.200 0.092 0.000 0.971 138 S CB -0.207 63.031 63.200 0.063 0.000 0.855 138 S HN 0.385 nan 8.310 nan 0.000 0.481 139 L N 0.896 122.134 121.223 0.025 0.000 2.217 139 L HA 0.193 4.533 4.340 -0.001 0.000 0.211 139 L C 2.048 178.824 176.870 -0.157 0.000 1.107 139 L CA 1.467 56.228 54.840 -0.132 0.000 0.783 139 L CB -0.486 41.393 42.059 -0.299 0.000 0.919 139 L HN 0.713 nan 8.230 nan 0.000 0.442 140 G N -2.634 106.146 108.800 -0.034 0.000 2.551 140 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.186 140 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.186 140 G C 0.551 175.597 174.900 0.243 0.000 1.002 140 G CA -0.089 45.069 45.100 0.096 0.000 0.723 140 G HN 0.277 nan 8.290 nan 0.000 0.481 141 W N 1.440 122.874 121.300 0.224 0.000 2.338 141 W HA 0.037 4.694 4.660 -0.005 0.000 0.304 141 W C 2.447 179.169 176.519 0.338 0.000 1.212 141 W CA 1.239 58.756 57.345 0.287 0.000 1.264 141 W CB 0.080 29.647 29.460 0.177 0.000 1.142 141 W HN 0.171 nan 8.180 nan 0.000 0.512 142 E N -0.322 120.161 120.200 0.471 0.000 2.110 142 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 142 E C 1.947 178.705 176.600 0.263 0.000 0.988 142 E CA 1.807 58.403 56.400 0.326 0.000 0.804 142 E CB -0.814 29.033 29.700 0.245 0.000 0.745 142 E HN 0.266 nan 8.360 nan 0.000 0.458 143 T N 1.221 115.927 114.554 0.253 0.000 2.746 143 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 143 T C 1.553 176.426 174.700 0.289 0.000 1.039 143 T CA 1.143 63.314 62.100 0.118 0.000 1.142 143 T CB -0.406 68.331 68.868 -0.218 0.000 0.866 143 T HN 0.165 nan 8.240 nan 0.000 0.444 144 F N 2.680 122.913 119.950 0.472 0.000 2.075 144 F HA -0.182 4.344 4.527 -0.002 0.000 0.297 144 F C 2.627 178.634 175.800 0.345 0.000 1.113 144 F CA 1.945 60.257 58.000 0.520 0.000 1.218 144 F CB -0.979 38.452 39.000 0.719 0.000 0.984 144 F HN 0.228 nan 8.300 nan 0.000 0.472 145 T N -2.695 111.993 114.554 0.224 0.000 2.951 145 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 145 T C 1.625 176.332 174.700 0.010 0.000 1.073 145 T CA 1.150 63.269 62.100 0.031 0.000 1.134 145 T CB -0.627 68.339 68.868 0.163 0.000 0.884 145 T HN 0.195 nan 8.240 nan 0.000 0.479 146 D N 1.731 122.164 120.400 0.055 0.000 2.104 146 D HA -0.084 4.556 4.640 -0.001 0.000 0.194 146 D C 2.075 178.369 176.300 -0.010 0.000 0.994 146 D CA 1.341 55.348 54.000 0.011 0.000 0.830 146 D CB -0.264 40.542 40.800 0.010 0.000 0.959 146 D HN 0.403 nan 8.370 nan 0.000 0.452 147 K N 0.714 121.104 120.400 -0.016 0.000 2.097 147 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 147 K C 1.898 178.482 176.600 -0.026 0.000 1.050 147 K CA 0.671 56.949 56.287 -0.015 0.000 0.938 147 K CB -0.469 32.040 32.500 0.014 0.000 0.718 147 K HN -0.038 nan 8.250 nan 0.000 0.442 148 V N 1.089 120.925 119.914 -0.130 0.000 2.255 148 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 148 V C 2.287 178.456 176.094 0.125 0.000 1.051 148 V CA 2.166 64.445 62.300 -0.035 0.000 1.018 148 V CB -0.398 31.322 31.823 -0.172 0.000 0.641 148 V HN 0.301 nan 8.190 nan 0.000 0.445 149 I N -0.112 120.500 120.570 0.070 0.000 2.208 149 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 149 I C 2.732 178.893 176.117 0.073 0.000 1.097 149 I CA 1.860 63.221 61.300 0.101 0.000 1.363 149 I CB -0.469 37.544 38.000 0.021 0.000 1.051 149 I HN 0.317 nan 8.210 nan 0.000 0.413 150 S N 0.869 116.589 115.700 0.035 0.000 2.370 150 S HA -0.166 4.304 4.470 -0.001 0.000 0.226 150 S C 2.064 176.708 174.600 0.074 0.000 1.033 150 S CA 1.415 59.629 58.200 0.024 0.000 1.011 150 S CB -0.324 62.882 63.200 0.009 0.000 0.852 150 S HN 0.335 nan 8.310 nan 0.000 0.457 151 L N 0.719 122.029 121.223 0.146 0.000 2.083 151 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 151 L C 2.315 179.349 176.870 0.273 0.000 1.083 151 L CA 1.144 56.136 54.840 0.253 0.000 0.752 151 L CB -0.477 41.791 42.059 0.349 0.000 0.899 151 L HN 0.377 nan 8.230 nan 0.000 0.433 152 I N -0.188 120.538 120.570 0.260 0.000 2.202 152 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 152 I C 2.325 178.542 176.117 0.166 0.000 1.091 152 I CA 1.376 62.811 61.300 0.225 0.000 1.368 152 I CB -0.406 37.758 38.000 0.274 0.000 1.058 152 I HN 0.334 nan 8.210 nan 0.000 0.410 153 N N 0.889 119.660 118.700 0.119 0.000 2.094 153 N HA -0.251 4.488 4.740 -0.001 0.000 0.191 153 N C 1.879 177.526 175.510 0.229 0.000 1.023 153 N CA 1.788 54.910 53.050 0.120 0.000 0.857 153 N CB -0.031 38.461 38.487 0.008 0.000 1.013 153 N HN 0.359 nan 8.380 nan 0.000 0.426 154 Q N -1.631 118.210 119.800 0.070 0.000 2.049 154 Q HA -0.059 4.281 4.340 -0.001 0.000 0.198 154 Q C 1.436 177.378 176.000 -0.097 0.000 0.971 154 Q CA 1.424 57.181 55.803 -0.077 0.000 0.833 154 Q CB -0.042 28.526 28.738 -0.283 0.000 0.896 154 Q HN 0.661 nan 8.270 nan 0.000 0.434 155 H N -0.984 118.141 119.070 0.092 0.000 2.562 155 H HA 0.159 4.714 4.556 -0.001 0.000 0.267 155 H C 0.107 175.472 175.328 0.061 0.000 0.959 155 H CA -0.137 55.942 56.048 0.051 0.000 1.204 155 H CB 0.630 30.396 29.762 0.006 0.000 1.430 155 H HN -0.142 nan 8.280 nan 0.000 0.545 156 R N 0.699 121.339 120.500 0.232 0.000 2.782 156 R HA 0.362 4.702 4.340 -0.001 0.000 0.258 156 R C -0.391 176.100 176.300 0.319 0.000 1.055 156 R CA -0.547 55.688 56.100 0.225 0.000 1.065 156 R CB 1.162 31.571 30.300 0.182 0.000 1.172 156 R HN 0.148 nan 8.270 nan 0.000 0.510 157 E N -0.269 120.061 120.200 0.216 0.000 2.246 157 E HA 0.319 4.668 4.350 -0.001 0.000 0.266 157 E C 0.005 176.681 176.600 0.125 0.000 0.880 157 E CA -0.410 56.027 56.400 0.060 0.000 0.762 157 E CB 1.962 31.674 29.700 0.020 0.000 1.180 157 E HN 0.763 nan 8.360 nan 0.000 0.416 158 G N 1.861 110.718 108.800 0.095 0.000 2.246 158 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.273 158 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.273 158 G C 0.218 175.357 174.900 0.398 0.000 1.055 158 G CA 0.319 45.604 45.100 0.309 0.000 0.851 158 G HN 0.315 nan 8.290 nan 0.000 0.500 159 V N -0.098 120.096 119.914 0.467 0.000 2.649 159 V HA 0.413 4.533 4.120 -0.001 0.000 0.292 159 V C 1.094 177.128 176.094 -0.101 0.000 1.055 159 V CA -0.513 61.824 62.300 0.061 0.000 1.023 159 V CB 1.815 33.480 31.823 -0.263 0.000 0.992 159 V HN 0.276 nan 8.190 nan 0.000 0.480 160 V N 5.345 125.139 119.914 -0.201 0.000 2.432 160 V HA 0.362 4.481 4.120 -0.001 0.000 0.275 160 V C -0.394 175.496 176.094 -0.340 0.000 1.043 160 V CA -0.240 61.921 62.300 -0.232 0.000 0.925 160 V CB 0.859 32.627 31.823 -0.092 0.000 0.985 160 V HN 0.601 nan 8.190 nan 0.000 0.466 161 F N 5.098 124.918 119.950 -0.217 0.000 2.411 161 F HA 0.531 5.057 4.527 -0.001 0.000 0.352 161 F C 0.151 175.790 175.800 -0.268 0.000 1.123 161 F CA -0.524 57.348 58.000 -0.214 0.000 1.044 161 F CB 1.333 40.209 39.000 -0.206 0.000 1.135 161 F HN 0.229 nan 8.300 nan 0.000 0.461 162 L N 5.848 126.970 121.223 -0.168 0.000 2.259 162 L HA 0.391 4.731 4.340 -0.001 0.000 0.288 162 L C -0.698 175.926 176.870 -0.409 0.000 1.051 162 L CA -0.361 54.293 54.840 -0.311 0.000 0.824 162 L CB 0.587 42.367 42.059 -0.466 0.000 1.206 162 L HN 0.493 nan 8.230 nan 0.000 0.429 163 L N 3.445 124.599 121.223 -0.116 0.000 2.272 163 L HA 0.334 4.674 4.340 -0.001 0.000 0.284 163 L C -1.010 176.014 176.870 0.257 0.000 1.045 163 L CA -0.341 54.498 54.840 -0.000 0.000 0.842 163 L CB 0.696 42.765 42.059 0.017 0.000 1.224 163 L HN 0.547 nan 8.230 nan 0.000 0.430 164 W N 3.549 124.925 121.300 0.127 0.000 2.278 164 W HA 0.639 5.297 4.660 -0.003 0.000 0.317 164 W C 0.692 177.268 176.519 0.096 0.000 1.030 164 W CA -0.886 56.525 57.345 0.111 0.000 1.334 164 W CB 1.079 30.606 29.460 0.111 0.000 1.215 164 W HN 0.656 nan 8.180 nan 0.000 0.405 165 G N 1.312 110.274 108.800 0.270 0.000 2.663 165 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.686 165 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.686 165 G C 0.672 175.661 174.900 0.148 0.000 1.246 165 G CA -0.405 44.800 45.100 0.177 0.000 0.795 165 G HN 0.263 nan 8.290 nan 0.000 0.627 166 S N -0.312 115.456 115.700 0.114 0.000 2.370 166 S HA -0.174 4.296 4.470 -0.001 0.000 0.226 166 S C 1.811 176.470 174.600 0.098 0.000 1.033 166 S CA 1.728 59.979 58.200 0.086 0.000 1.011 166 S CB -0.353 62.888 63.200 0.068 0.000 0.852 166 S HN 0.747 nan 8.310 nan 0.000 0.457 167 H N 1.394 120.488 119.070 0.040 0.000 2.293 167 H HA -0.049 4.509 4.556 0.003 0.000 0.300 167 H C 2.306 177.655 175.328 0.034 0.000 1.082 167 H CA 1.653 57.721 56.048 0.033 0.000 1.308 167 H CB -0.342 29.443 29.762 0.039 0.000 1.375 167 H HN 0.401 nan 8.280 nan 0.000 0.495 168 A N 0.749 123.651 122.820 0.136 0.000 1.933 168 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 168 A C 2.433 180.008 177.584 -0.015 0.000 1.175 168 A CA 1.507 53.578 52.037 0.057 0.000 0.628 168 A CB -0.518 18.555 19.000 0.122 0.000 0.814 168 A HN 0.560 nan 8.150 nan 0.000 0.444 169 Q N -0.682 119.128 119.800 0.017 0.000 2.079 169 Q HA -0.149 4.190 4.340 -0.001 0.000 0.200 169 Q C 2.239 178.201 176.000 -0.063 0.000 0.974 169 Q CA 1.475 57.269 55.803 -0.014 0.000 0.840 169 Q CB -0.133 28.618 28.738 0.021 0.000 0.898 169 Q HN 0.542 nan 8.270 nan 0.000 0.430 170 K N 1.286 121.642 120.400 -0.074 0.000 2.026 170 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 170 K C 1.937 178.454 176.600 -0.139 0.000 1.048 170 K CA 1.342 57.568 56.287 -0.102 0.000 0.929 170 K CB -0.046 32.390 32.500 -0.107 0.000 0.713 170 K HN -0.043 nan 8.250 nan 0.000 0.439 171 K N -0.502 119.784 120.400 -0.190 0.000 2.152 171 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 171 K C 1.594 178.103 176.600 -0.152 0.000 1.048 171 K CA 1.642 57.821 56.287 -0.180 0.000 0.933 171 K CB -0.258 32.121 32.500 -0.201 0.000 0.721 171 K HN 0.279 nan 8.250 nan 0.000 0.447 172 G N -1.245 107.460 108.800 -0.160 0.000 3.233 172 G HA2 0.143 4.103 3.960 -0.001 0.000 0.234 172 G HA3 0.143 4.103 3.960 -0.001 0.000 0.234 172 G C 1.161 175.928 174.900 -0.222 0.000 1.137 172 G CA 0.308 45.267 45.100 -0.235 0.000 0.763 172 G HN 0.304 nan 8.290 nan 0.000 0.549 173 A N 1.468 124.196 122.820 -0.154 0.000 2.024 173 A HA -0.049 4.271 4.320 -0.001 0.000 0.220 173 A C 2.189 179.695 177.584 -0.130 0.000 1.164 173 A CA 1.492 53.454 52.037 -0.126 0.000 0.643 173 A CB -0.325 18.620 19.000 -0.091 0.000 0.806 173 A HN 0.737 nan 8.150 nan 0.000 0.451 174 I N -2.185 118.301 120.570 -0.139 0.000 3.176 174 I HA 0.161 4.330 4.170 -0.001 0.000 0.275 174 I C 0.467 176.501 176.117 -0.139 0.000 1.298 174 I CA 0.205 61.434 61.300 -0.117 0.000 1.445 174 I CB -0.507 37.434 38.000 -0.099 0.000 1.075 174 I HN 0.115 nan 8.210 nan 0.000 0.482 175 I N 2.494 122.932 120.570 -0.220 0.000 2.496 175 I HA 0.009 4.178 4.170 -0.001 0.000 0.285 175 I C 0.420 176.464 176.117 -0.122 0.000 1.080 175 I CA -0.084 61.059 61.300 -0.260 0.000 1.404 175 I CB 0.151 37.796 38.000 -0.591 0.000 1.403 175 I HN 0.080 nan 8.210 nan 0.000 0.539 176 D N 6.841 127.238 120.400 -0.004 0.000 2.368 176 D HA -0.046 4.593 4.640 -0.001 0.000 0.268 176 D C 0.726 177.053 176.300 0.044 0.000 1.298 176 D CA 0.504 54.526 54.000 0.037 0.000 0.938 176 D CB 0.631 41.477 40.800 0.076 0.000 1.101 176 D HN 0.426 nan 8.370 nan 0.000 0.509 177 K N 2.404 122.801 120.400 -0.004 0.000 2.487 177 K HA -0.055 4.264 4.320 -0.001 0.000 0.192 177 K C 1.157 177.770 176.600 0.021 0.000 1.027 177 K CA 0.437 56.718 56.287 -0.011 0.000 1.054 177 K CB 0.471 32.947 32.500 -0.040 0.000 0.824 177 K HN 0.417 nan 8.250 nan 0.000 0.510 178 Q N -0.712 119.104 119.800 0.027 0.000 2.349 178 Q HA 0.112 4.452 4.340 -0.001 0.000 0.209 178 Q C 1.488 177.513 176.000 0.042 0.000 0.920 178 Q CA 0.498 56.331 55.803 0.049 0.000 0.901 178 Q CB 0.310 29.068 28.738 0.033 0.000 1.021 178 Q HN 0.047 nan 8.270 nan 0.000 0.519 179 R N -0.681 119.796 120.500 -0.038 0.000 2.223 179 R HA 0.176 4.515 4.340 -0.001 0.000 0.198 179 R C -0.028 176.085 176.300 -0.311 0.000 0.984 179 R CA 0.511 56.503 56.100 -0.181 0.000 1.018 179 R CB 0.372 30.497 30.300 -0.292 0.000 0.945 179 R HN 0.322 nan 8.270 nan 0.000 0.479 180 H N -2.111 117.010 119.070 0.085 0.000 2.855 180 H HA 0.294 4.850 4.556 -0.000 0.000 0.363 180 H C -0.999 174.242 175.328 -0.145 0.000 1.185 180 H CA -0.755 55.325 56.048 0.054 0.000 1.174 180 H CB 1.744 31.631 29.762 0.209 0.000 1.857 180 H HN -0.049 nan 8.280 nan 0.000 0.565 181 H N 1.142 119.982 119.070 -0.383 0.000 2.551 181 H HA 0.391 4.947 4.556 -0.000 0.000 0.321 181 H C -1.339 173.799 175.328 -0.316 0.000 1.028 181 H CA -0.705 54.903 56.048 -0.734 0.000 1.215 181 H CB 0.720 29.439 29.762 -1.739 0.000 1.414 181 H HN 0.205 nan 8.280 nan 0.000 0.480 182 V N 7.644 127.310 119.914 -0.413 0.000 2.398 182 V HA 0.271 4.390 4.120 -0.001 0.000 0.286 182 V C -0.026 175.807 176.094 -0.435 0.000 1.026 182 V CA -0.634 61.487 62.300 -0.299 0.000 0.868 182 V CB 1.641 33.344 31.823 -0.201 0.000 0.982 182 V HN 0.600 nan 8.190 nan 0.000 0.443 183 L N 5.457 126.439 121.223 -0.402 0.000 2.333 183 L HA 0.608 4.947 4.340 -0.001 0.000 0.280 183 L C -0.156 176.634 176.870 -0.133 0.000 1.004 183 L CA -0.575 53.991 54.840 -0.457 0.000 0.820 183 L CB 1.898 43.405 42.059 -0.921 0.000 1.247 183 L HN 0.544 nan 8.230 nan 0.000 0.416 184 K N 2.475 122.918 120.400 0.072 0.000 2.203 184 K HA 0.921 5.241 4.320 -0.001 0.000 0.251 184 K C -0.873 175.933 176.600 0.343 0.000 0.944 184 K CA -0.582 55.846 56.287 0.235 0.000 0.829 184 K CB 2.567 35.120 32.500 0.090 0.000 1.125 184 K HN 0.668 nan 8.250 nan 0.000 0.430 185 A N 2.731 125.730 122.820 0.299 0.000 2.601 185 A HA 0.564 4.883 4.320 -0.001 0.000 0.291 185 A C -2.971 174.672 177.584 0.098 0.000 1.075 185 A CA -1.410 50.662 52.037 0.058 0.000 0.671 185 A CB 1.207 20.002 19.000 -0.340 0.000 1.277 185 A HN 0.393 nan 8.150 nan 0.000 0.417 186 P HA 0.253 nan 4.420 nan 0.000 0.271 186 P C -0.592 176.702 177.300 -0.009 0.000 1.233 186 P CA 0.026 63.136 63.100 0.016 0.000 0.789 186 P CB 0.318 32.001 31.700 -0.029 0.000 0.951 187 Q N 2.321 122.109 119.800 -0.020 0.000 2.394 187 Q HA 0.099 4.438 4.340 -0.001 0.000 0.248 187 Q C -1.391 174.329 176.000 -0.468 0.000 0.992 187 Q CA -1.128 54.621 55.803 -0.090 0.000 0.888 187 Q CB -0.087 28.663 28.738 0.021 0.000 1.257 187 Q HN 0.382 nan 8.270 nan 0.000 0.462 188 P HA -0.055 nan 4.420 nan 0.000 0.249 188 P C -0.468 176.468 177.300 -0.606 0.000 1.241 188 P CA 0.314 62.624 63.100 -1.315 0.000 0.781 188 P CB 0.144 30.809 31.700 -1.725 0.000 1.088 189 S N 0.008 115.525 115.700 -0.305 0.000 2.584 189 S HA 0.180 4.649 4.470 -0.001 0.000 0.270 189 S C -1.511 173.008 174.600 -0.135 0.000 1.346 189 S CA -0.930 57.188 58.200 -0.138 0.000 1.018 189 S CB -0.053 63.129 63.200 -0.030 0.000 0.899 189 S HN -0.113 nan 8.310 nan 0.000 0.542 190 P HA -0.071 nan 4.420 nan 0.000 0.218 190 P C 1.358 178.655 177.300 -0.006 0.000 1.148 190 P CA 0.958 64.046 63.100 -0.019 0.000 0.822 190 P CB -0.057 31.652 31.700 0.016 0.000 0.784 191 L N -1.023 120.196 121.223 -0.007 0.000 2.275 191 L HA -0.088 4.252 4.340 -0.001 0.000 0.215 191 L C 1.715 178.583 176.870 -0.002 0.000 1.119 191 L CA 2.087 56.931 54.840 0.007 0.000 0.790 191 L CB -0.668 41.399 42.059 0.013 0.000 0.919 191 L HN 0.207 nan 8.230 nan 0.000 0.443 192 S N -2.935 112.740 115.700 -0.041 0.000 2.728 192 S HA 0.232 4.701 4.470 -0.001 0.000 0.257 192 S C 1.709 176.240 174.600 -0.114 0.000 1.060 192 S CA 0.220 58.391 58.200 -0.050 0.000 1.126 192 S CB 0.552 63.725 63.200 -0.045 0.000 1.099 192 S HN 0.140 nan 8.310 nan 0.000 0.617 193 A N 1.929 124.622 122.820 -0.213 0.000 1.940 193 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 193 A C 1.977 179.318 177.584 -0.406 0.000 1.176 193 A CA 1.690 53.436 52.037 -0.486 0.000 0.631 193 A CB -0.983 17.562 19.000 -0.758 0.000 0.814 193 A HN 0.627 nan 8.150 nan 0.000 0.446 194 H N -0.889 118.124 119.070 -0.095 0.000 2.533 194 H HA 0.241 4.796 4.556 -0.002 0.000 0.271 194 H C 0.947 176.311 175.328 0.060 0.000 1.000 194 H CA 0.292 56.418 56.048 0.130 0.000 1.149 194 H CB -0.012 29.878 29.762 0.215 0.000 1.375 194 H HN 0.431 nan 8.280 nan 0.000 0.582 195 R N -0.727 119.843 120.500 0.118 0.000 2.480 195 R HA 0.170 4.509 4.340 -0.001 0.000 0.277 195 R C 0.698 177.011 176.300 0.022 0.000 1.008 195 R CA 0.446 56.584 56.100 0.064 0.000 1.090 195 R CB 0.725 31.043 30.300 0.030 0.000 1.234 195 R HN 0.400 nan 8.270 nan 0.000 0.549 196 G N -0.195 108.609 108.800 0.006 0.000 2.421 196 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.188 196 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.188 196 G C 0.421 175.223 174.900 -0.165 0.000 1.001 196 G CA -0.274 44.794 45.100 -0.053 0.000 0.693 196 G HN 0.334 nan 8.290 nan 0.000 0.479 197 F N 1.814 121.536 119.950 -0.379 0.000 2.084 197 F HA 0.430 4.959 4.527 0.002 0.000 0.296 197 F C 1.082 176.583 175.800 -0.498 0.000 1.111 197 F CA 0.475 58.116 58.000 -0.598 0.000 1.224 197 F CB -0.140 38.377 39.000 -0.804 0.000 0.991 197 F HN -0.020 nan 8.300 nan 0.000 0.471 198 F N 1.518 121.338 119.950 -0.217 0.000 2.578 198 F HA 0.354 4.881 4.527 -0.000 0.000 0.381 198 F C 1.448 177.084 175.800 -0.274 0.000 1.069 198 F CA 0.181 58.004 58.000 -0.295 0.000 1.231 198 F CB -0.170 38.644 39.000 -0.310 0.000 1.086 198 F HN 0.335 nan 8.300 nan 0.000 0.564 199 G N 0.981 109.725 108.800 -0.093 0.000 2.175 199 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.244 199 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.244 199 G C 1.153 175.933 174.900 -0.200 0.000 0.982 199 G CA 0.158 45.193 45.100 -0.108 0.000 0.641 199 G HN 1.068 nan 8.290 nan 0.000 0.527 200 C N -0.654 118.401 119.300 -0.409 0.000 2.437 200 C HA 0.293 4.752 4.460 -0.001 0.000 0.283 200 C C 1.727 176.573 174.990 -0.239 0.000 1.424 200 C CA 0.714 59.469 59.018 -0.438 0.000 1.782 200 C CB -0.932 26.243 27.740 -0.942 0.000 1.833 200 C HN 1.330 nan 8.230 nan 0.000 0.532 201 N N 0.035 118.583 118.700 -0.254 0.000 2.714 201 N HA -0.208 4.532 4.740 -0.001 0.000 0.250 201 N C 0.312 175.797 175.510 -0.042 0.000 1.117 201 N CA 1.164 54.154 53.050 -0.100 0.000 0.719 201 N CB -2.047 36.427 38.487 -0.023 0.000 1.081 201 N HN 0.780 nan 8.380 nan 0.000 0.557 202 H N -1.218 117.607 119.070 -0.408 0.000 2.421 202 H HA 0.040 4.596 4.556 -0.000 0.000 0.298 202 H C 1.432 176.516 175.328 -0.407 0.000 1.087 202 H CA 1.737 57.541 56.048 -0.407 0.000 1.330 202 H CB -0.283 29.189 29.762 -0.483 0.000 1.388 202 H HN 0.444 nan 8.280 nan 0.000 0.526 203 F N -0.763 119.084 119.950 -0.172 0.000 2.206 203 F HA -0.105 4.421 4.527 -0.002 0.000 0.298 203 F C 2.520 178.318 175.800 -0.003 0.000 1.090 203 F CA 0.547 58.292 58.000 -0.425 0.000 1.323 203 F CB -0.817 37.526 39.000 -1.095 0.000 1.028 203 F HN -0.065 nan 8.300 nan 0.000 0.492 204 V N 0.422 120.428 119.914 0.153 0.000 2.307 204 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 204 V C 2.388 178.591 176.094 0.182 0.000 1.045 204 V CA 1.502 63.909 62.300 0.177 0.000 1.024 204 V CB -0.718 31.172 31.823 0.112 0.000 0.651 204 V HN 0.298 nan 8.190 nan 0.000 0.449 205 L N 0.251 121.557 121.223 0.137 0.000 2.079 205 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 205 L C 2.778 179.787 176.870 0.232 0.000 1.081 205 L CA 1.529 56.469 54.840 0.166 0.000 0.752 205 L CB -0.961 41.168 42.059 0.117 0.000 0.896 205 L HN 0.368 nan 8.230 nan 0.000 0.433 206 A N 0.575 123.521 122.820 0.211 0.000 1.873 206 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 206 A C 2.100 179.880 177.584 0.326 0.000 1.193 206 A CA 2.290 54.495 52.037 0.280 0.000 0.629 206 A CB -0.642 18.567 19.000 0.349 0.000 0.826 206 A HN 0.432 nan 8.150 nan 0.000 0.447 207 N N -0.251 118.646 118.700 0.327 0.000 2.188 207 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 207 N C 1.962 177.589 175.510 0.195 0.000 1.018 207 N CA 1.518 54.719 53.050 0.251 0.000 0.858 207 N CB -0.472 38.172 38.487 0.262 0.000 0.989 207 N HN 0.675 nan 8.380 nan 0.000 0.426 208 Q N -0.458 119.458 119.800 0.195 0.000 2.061 208 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 208 Q C 1.918 178.012 176.000 0.156 0.000 0.984 208 Q CA 0.996 56.885 55.803 0.143 0.000 0.846 208 Q CB -0.325 28.494 28.738 0.135 0.000 0.902 208 Q HN 0.549 nan 8.270 nan 0.000 0.421 209 W N 1.877 123.195 121.300 0.031 0.000 2.315 209 W HA -0.253 4.407 4.660 0.000 0.000 0.323 209 W C 1.668 178.285 176.519 0.163 0.000 1.233 209 W CA 1.463 58.815 57.345 0.011 0.000 1.267 209 W CB -0.436 28.922 29.460 -0.171 0.000 1.160 209 W HN 0.158 nan 8.180 nan 0.000 0.474 210 L N 0.739 122.123 121.223 0.267 0.000 2.042 210 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 210 L C 2.525 179.414 176.870 0.031 0.000 1.076 210 L CA 1.964 56.888 54.840 0.139 0.000 0.749 210 L CB -0.972 41.171 42.059 0.141 0.000 0.893 210 L HN 0.021 nan 8.230 nan 0.000 0.432 211 E N -0.494 119.720 120.200 0.024 0.000 2.150 211 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 211 E C 2.173 178.697 176.600 -0.127 0.000 0.985 211 E CA 0.650 57.031 56.400 -0.032 0.000 0.814 211 E CB -0.096 29.600 29.700 -0.008 0.000 0.752 211 E HN 0.515 nan 8.360 nan 0.000 0.466 212 Q N 0.154 119.827 119.800 -0.211 0.000 2.291 212 Q HA -0.149 4.190 4.340 -0.001 0.000 0.206 212 Q C 0.893 176.426 176.000 -0.778 0.000 0.976 212 Q CA 1.285 56.799 55.803 -0.482 0.000 0.875 212 Q CB -0.164 28.180 28.738 -0.656 0.000 0.927 212 Q HN 0.573 nan 8.270 nan 0.000 0.450 213 H N -1.459 117.389 119.070 -0.369 0.000 2.594 213 H HA 0.305 4.861 4.556 -0.000 0.000 0.279 213 H C 0.971 176.191 175.328 -0.180 0.000 1.042 213 H CA 0.450 56.307 56.048 -0.318 0.000 1.177 213 H CB 0.826 30.327 29.762 -0.436 0.000 1.524 213 H HN 0.372 nan 8.280 nan 0.000 0.537 214 G N 0.485 109.231 108.800 -0.091 0.000 2.136 214 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.242 214 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.242 214 G C -0.025 174.861 174.900 -0.024 0.000 0.989 214 G CA -0.164 44.902 45.100 -0.056 0.000 0.682 214 G HN 0.355 nan 8.290 nan 0.000 0.522 215 E N 1.188 121.382 120.200 -0.009 0.000 2.277 215 E HA 0.445 4.794 4.350 -0.001 0.000 0.274 215 E C 0.801 177.400 176.600 -0.002 0.000 1.022 215 E CA 0.246 56.648 56.400 0.004 0.000 0.853 215 E CB 1.167 30.883 29.700 0.027 0.000 1.086 215 E HN 0.431 nan 8.360 nan 0.000 0.397 216 T N 0.357 114.906 114.554 -0.009 0.000 2.913 216 T HA 0.320 4.670 4.350 -0.001 0.000 0.297 216 T C -2.166 172.519 174.700 -0.025 0.000 1.029 216 T CA -1.604 60.486 62.100 -0.016 0.000 1.104 216 T CB 0.909 69.763 68.868 -0.022 0.000 0.964 216 T HN 0.182 nan 8.240 nan 0.000 0.532 217 P HA 0.289 nan 4.420 nan 0.000 0.274 217 P C -0.292 176.921 177.300 -0.145 0.000 1.246 217 P CA -0.753 62.325 63.100 -0.037 0.000 0.795 217 P CB 0.491 32.197 31.700 0.011 0.000 1.006 218 I N 1.316 121.705 120.570 -0.301 0.000 2.474 218 I HA 0.084 4.254 4.170 -0.001 0.000 0.287 218 I C 0.820 176.582 176.117 -0.592 0.000 1.048 218 I CA -0.117 60.798 61.300 -0.642 0.000 1.383 218 I CB -0.349 36.824 38.000 -1.378 0.000 1.412 218 I HN 0.351 nan 8.210 nan 0.000 0.531 219 D N 5.610 125.781 120.400 -0.383 0.000 2.393 219 D HA 0.065 4.705 4.640 -0.001 0.000 0.232 219 D C 0.545 176.761 176.300 -0.140 0.000 1.192 219 D CA -0.201 53.703 54.000 -0.160 0.000 0.882 219 D CB 0.244 41.027 40.800 -0.028 0.000 1.038 219 D HN 0.381 nan 8.370 nan 0.000 0.499 220 W N 2.768 124.087 121.300 0.031 0.000 2.937 220 W HA 0.085 4.745 4.660 -0.001 0.000 0.245 220 W C 1.063 177.911 176.519 0.547 0.000 1.306 220 W CA -0.674 56.655 57.345 -0.027 0.000 1.470 220 W CB -0.092 29.227 29.460 -0.234 0.000 1.132 220 W HN 0.315 nan 8.180 nan 0.000 0.675 221 M N 3.709 123.677 119.600 0.613 0.000 2.220 221 M HA 0.187 4.666 4.480 -0.001 0.000 0.343 221 M C -2.189 174.341 176.300 0.383 0.000 1.470 221 M CA -2.116 53.416 55.300 0.387 0.000 1.161 221 M CB 0.204 32.829 32.600 0.041 0.000 1.737 221 M HN -0.325 nan 8.290 nan 0.000 0.464 222 P HA 0.231 nan 4.420 nan 0.000 0.278 222 P C -1.300 176.214 177.300 0.357 0.000 1.238 222 P CA -0.432 62.878 63.100 0.350 0.000 0.794 222 P CB 0.939 32.718 31.700 0.133 0.000 0.955 223 V N 3.012 123.121 119.914 0.326 0.000 2.588 223 V HA 0.426 4.545 4.120 -0.001 0.000 0.304 223 V C -0.651 175.499 176.094 0.094 0.000 1.042 223 V CA -1.129 61.306 62.300 0.224 0.000 0.877 223 V CB 1.502 33.403 31.823 0.130 0.000 0.996 223 V HN 0.325 nan 8.190 nan 0.000 0.425 224 L N 6.294 127.422 121.223 -0.159 0.000 2.416 224 L HA 0.394 4.734 4.340 -0.001 0.000 0.272 224 L C -1.747 175.066 176.870 -0.095 0.000 1.161 224 L CA -1.306 53.380 54.840 -0.256 0.000 0.845 224 L CB 0.953 42.762 42.059 -0.417 0.000 1.119 224 L HN 0.595 nan 8.230 nan 0.000 0.464 225 P HA 0.040 nan 4.420 nan 0.000 0.265 225 P C -0.612 176.646 177.300 -0.071 0.000 1.187 225 P CA -0.080 62.990 63.100 -0.051 0.000 0.766 225 P CB 0.598 32.260 31.700 -0.063 0.000 0.820 226 A N 2.214 125.007 122.820 -0.045 0.000 2.257 226 A HA 0.261 4.581 4.320 -0.001 0.000 0.289 226 A C 0.181 177.739 177.584 -0.043 0.000 1.095 226 A CA -0.529 51.482 52.037 -0.043 0.000 0.836 226 A CB 0.277 19.262 19.000 -0.026 0.000 1.111 226 A HN 0.556 nan 8.150 nan 0.000 0.497 227 E N 0.173 120.349 120.200 -0.039 0.000 2.331 227 E HA 0.376 4.726 4.350 -0.001 0.000 0.272 227 E C -0.165 176.421 176.600 -0.024 0.000 1.036 227 E CA 0.003 56.383 56.400 -0.034 0.000 0.864 227 E CB 1.177 30.857 29.700 -0.033 0.000 1.035 227 E HN 0.602 nan 8.360 nan 0.000 0.408 228 S N 2.370 118.057 115.700 -0.021 0.000 2.689 228 S HA 0.263 4.733 4.470 -0.001 0.000 0.306 228 S C -0.051 174.541 174.600 -0.013 0.000 1.104 228 S CA -0.904 57.287 58.200 -0.015 0.000 0.973 228 S CB 1.322 64.514 63.200 -0.012 0.000 1.121 228 S HN 0.322 nan 8.310 nan 0.000 0.523 229 E N 0.000 120.194 120.200 -0.010 0.000 2.725 229 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 229 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 229 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440