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 1pmj_1_X DATA FIRST_RESID 1 DATA SEQUENCE ESSVNPVVLD FEDGTVMSFG EAWGDSLKCI KKVSVSQDLQ RPGNKYALRL DATA SEQUENCE DVEFNPNNGW DQGDLGTWIG GVVEGQFDFT GYKSVEFEMF IPYDEFSKSQ DATA SEQUENCE GGFAYKVVIN DGWKELGSEF NITANAGKKV KINGKDYTVI HKAFAIPEDF DATA SEQUENCE RTKKRAQLVF QFAGQNSNYK GPIYLDNVRI RPEDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 S N 2.110 117.807 115.700 -0.005 0.000 2.601 2 S HA 0.580 5.075 4.470 0.041 0.000 0.312 2 S C -0.700 173.895 174.600 -0.008 0.000 1.107 2 S CA -0.188 58.003 58.200 -0.015 0.000 1.129 2 S CB 0.665 63.850 63.200 -0.025 0.000 0.982 2 S HN 0.354 nan 8.310 nan 0.000 0.469 3 S N 2.288 117.993 115.700 0.007 0.000 2.677 3 S HA 0.542 5.037 4.470 0.041 0.000 0.304 3 S C 0.246 174.859 174.600 0.020 0.000 1.108 3 S CA -0.713 57.498 58.200 0.019 0.000 0.944 3 S CB 1.660 64.890 63.200 0.051 0.000 1.127 3 S HN 1.102 nan 8.310 nan 0.000 0.511 4 V N -0.267 119.624 119.914 -0.038 0.000 2.843 4 V HA 0.444 4.588 4.120 0.041 0.000 0.366 4 V C -0.617 175.417 176.094 -0.100 0.000 1.283 4 V CA -0.815 61.367 62.300 -0.197 0.000 1.303 4 V CB -1.051 30.535 31.823 -0.394 0.000 1.418 4 V HN 0.570 nan 8.190 nan 0.000 0.598 5 N N 3.241 122.009 118.700 0.113 0.000 2.492 5 N HA 0.330 5.095 4.740 0.041 0.000 0.260 5 N C -2.624 173.049 175.510 0.272 0.000 1.215 5 N CA -1.334 51.798 53.050 0.137 0.000 0.923 5 N CB 0.421 38.987 38.487 0.133 0.000 1.092 5 N HN 0.320 nan 8.380 nan 0.000 0.448 6 P HA -0.035 nan 4.420 nan 0.000 0.264 6 P C -0.606 176.829 177.300 0.225 0.000 1.183 6 P CA 0.138 63.389 63.100 0.252 0.000 0.763 6 P CB 0.482 32.268 31.700 0.144 0.000 0.807 7 V N 5.107 125.146 119.914 0.208 0.000 2.328 7 V HA 0.178 4.323 4.120 0.041 0.000 0.278 7 V C 0.162 176.284 176.094 0.046 0.000 1.021 7 V CA -0.391 61.953 62.300 0.073 0.000 0.838 7 V CB 1.487 33.263 31.823 -0.078 0.000 0.999 7 V HN 0.211 nan 8.190 nan 0.000 0.447 8 V N 7.044 126.975 119.914 0.028 0.000 2.326 8 V HA 0.384 4.528 4.120 0.041 0.000 0.281 8 V C -0.017 176.042 176.094 -0.058 0.000 1.015 8 V CA -0.380 61.927 62.300 0.011 0.000 0.823 8 V CB 1.410 33.248 31.823 0.024 0.000 1.009 8 V HN 0.677 nan 8.190 nan 0.000 0.436 9 L N 5.259 126.428 121.223 -0.090 0.000 2.352 9 L HA 0.402 4.767 4.340 0.041 0.000 0.272 9 L C 0.584 177.147 176.870 -0.510 0.000 1.109 9 L CA -0.305 54.367 54.840 -0.281 0.000 0.952 9 L CB 0.299 42.289 42.059 -0.114 0.000 1.314 9 L HN 0.717 nan 8.230 nan 0.000 0.427 10 D N 0.677 120.819 120.400 -0.430 0.000 2.398 10 D HA -0.012 4.653 4.640 0.041 0.000 0.210 10 D C 0.731 176.962 176.300 -0.114 0.000 1.094 10 D CA -0.568 53.301 54.000 -0.219 0.000 0.839 10 D CB 0.109 40.885 40.800 -0.040 0.000 0.963 10 D HN 0.274 nan 8.370 nan 0.000 0.506 11 F N -0.028 119.934 119.950 0.020 0.000 2.914 11 F HA -0.208 4.343 4.527 0.040 0.000 0.304 11 F C 1.203 177.006 175.800 0.005 0.000 0.712 11 F CA 0.626 58.617 58.000 -0.014 0.000 1.211 11 F CB -1.881 37.101 39.000 -0.030 0.000 1.515 11 F HN 0.059 nan 8.300 nan 0.000 0.350 12 E N 0.832 121.101 120.200 0.115 0.000 2.482 12 E HA -0.097 4.278 4.350 0.041 0.000 0.196 12 E C 1.764 178.438 176.600 0.124 0.000 1.047 12 E CA 1.135 57.660 56.400 0.209 0.000 0.869 12 E CB -0.299 29.479 29.700 0.131 0.000 0.836 12 E HN 0.714 nan 8.360 nan 0.000 0.520 13 D N -0.275 120.118 120.400 -0.012 0.000 2.349 13 D HA -0.000 4.664 4.640 0.041 0.000 0.224 13 D C 1.225 177.382 176.300 -0.239 0.000 1.029 13 D CA 0.669 54.629 54.000 -0.067 0.000 0.879 13 D CB -0.258 40.518 40.800 -0.041 0.000 0.906 13 D HN 0.102 nan 8.370 nan 0.000 0.528 14 G N 0.215 108.644 108.800 -0.618 0.000 2.160 14 G HA2 -0.257 3.728 3.960 0.041 0.000 0.251 14 G HA3 -0.257 3.728 3.960 0.041 0.000 0.251 14 G C 0.387 174.998 174.900 -0.481 0.000 1.008 14 G CA 0.861 45.253 45.100 -1.181 0.000 0.724 14 G HN 0.858 nan 8.290 nan 0.000 0.514 15 T N -3.710 110.714 114.554 -0.216 0.000 2.940 15 T HA 0.669 5.044 4.350 0.041 0.000 0.288 15 T C 1.509 176.277 174.700 0.113 0.000 1.045 15 T CA 0.321 62.392 62.100 -0.048 0.000 1.018 15 T CB 1.820 70.687 68.868 -0.002 0.000 1.151 15 T HN 1.334 nan 8.240 nan 0.000 0.529 16 V N -0.993 119.003 119.914 0.138 0.000 3.510 16 V HA 0.234 4.378 4.120 0.041 0.000 0.270 16 V C 1.334 177.721 176.094 0.488 0.000 1.201 16 V CA 0.401 62.862 62.300 0.269 0.000 1.166 16 V CB -1.830 30.085 31.823 0.154 0.000 0.825 16 V HN 1.017 nan 8.190 nan 0.000 0.484 17 M N 0.268 120.058 119.600 0.317 0.000 2.206 17 M HA -0.271 4.234 4.480 0.041 0.000 0.197 17 M C 0.762 177.240 176.300 0.297 0.000 0.375 17 M CA 0.887 56.340 55.300 0.254 0.000 0.410 17 M CB -2.380 30.298 32.600 0.129 0.000 1.204 17 M HN 0.706 nan 8.290 nan 0.000 0.932 18 S N -2.712 113.128 115.700 0.232 0.000 3.261 18 S HA -0.179 4.315 4.470 0.041 0.000 0.287 18 S C -0.012 174.668 174.600 0.134 0.000 1.281 18 S CA 1.036 59.337 58.200 0.168 0.000 1.053 18 S CB -1.130 62.151 63.200 0.134 0.000 1.251 18 S HN 0.589 nan 8.310 nan 0.000 0.659 19 F N 1.394 121.431 119.950 0.146 0.000 2.443 19 F HA 0.591 5.140 4.527 0.038 0.000 0.353 19 F C 1.316 177.156 175.800 0.067 0.000 1.101 19 F CA 1.271 59.339 58.000 0.114 0.000 1.226 19 F CB 1.212 40.289 39.000 0.128 0.000 1.140 19 F HN 0.249 nan 8.300 nan 0.000 0.557 20 G N 2.127 111.044 108.800 0.194 0.000 2.435 20 G HA2 0.259 4.243 3.960 0.041 0.000 0.296 20 G HA3 0.259 4.243 3.960 0.041 0.000 0.296 20 G C -1.420 173.511 174.900 0.052 0.000 1.240 20 G CA -0.972 44.194 45.100 0.109 0.000 0.872 20 G HN 0.602 nan 8.290 nan 0.000 0.480 21 E N 0.155 120.364 120.200 0.015 0.000 2.413 21 E HA 0.436 4.810 4.350 0.041 0.000 0.263 21 E C 1.199 177.757 176.600 -0.070 0.000 1.015 21 E CA 0.214 56.576 56.400 -0.063 0.000 0.916 21 E CB 1.624 31.288 29.700 -0.060 0.000 0.947 21 E HN 0.761 nan 8.360 nan 0.000 0.440 22 A N 3.694 126.367 122.820 -0.244 0.000 1.968 22 A HA 0.019 4.364 4.320 0.041 0.000 0.217 22 A C 0.080 177.708 177.584 0.073 0.000 1.169 22 A CA 1.209 53.124 52.037 -0.203 0.000 0.638 22 A CB -0.684 18.036 19.000 -0.467 0.000 0.812 22 A HN 0.798 nan 8.150 nan 0.000 0.446 23 W N -4.024 117.350 121.300 0.123 0.000 2.959 23 W HA 0.569 5.241 4.660 0.020 0.000 0.358 23 W C 0.140 176.713 176.519 0.091 0.000 1.228 23 W CA -1.300 56.114 57.345 0.114 0.000 1.183 23 W CB 0.061 29.578 29.460 0.095 0.000 1.467 23 W HN 0.257 nan 8.180 nan 0.000 0.578 24 G N 1.958 110.979 108.800 0.368 0.000 2.202 24 G HA2 0.229 4.214 3.960 0.041 0.000 0.251 24 G HA3 0.229 4.214 3.960 0.041 0.000 0.251 24 G C 0.235 175.272 174.900 0.229 0.000 1.219 24 G CA 1.202 46.440 45.100 0.229 0.000 0.943 24 G HN 1.068 nan 8.290 nan 0.000 0.465 25 D N 0.331 120.796 120.400 0.109 0.000 3.059 25 D HA -0.262 4.403 4.640 0.041 0.000 0.220 25 D C 1.929 178.259 176.300 0.049 0.000 1.169 25 D CA 1.754 55.803 54.000 0.081 0.000 0.902 25 D CB -1.116 39.750 40.800 0.110 0.000 1.116 25 D HN 0.625 nan 8.370 nan 0.000 0.417 26 S N -1.407 114.230 115.700 -0.105 0.000 2.489 26 S HA 0.011 4.506 4.470 0.041 0.000 0.228 26 S C 2.180 176.667 174.600 -0.188 0.000 0.995 26 S CA 0.562 58.573 58.200 -0.316 0.000 0.934 26 S CB -0.186 62.272 63.200 -1.238 0.000 0.771 26 S HN 0.469 nan 8.310 nan 0.000 0.522 27 L N 0.569 121.719 121.223 -0.122 0.000 2.056 27 L HA -0.060 4.305 4.340 0.041 0.000 0.207 27 L C 1.892 178.740 176.870 -0.036 0.000 1.078 27 L CA 1.359 56.150 54.840 -0.081 0.000 0.749 27 L CB -0.601 41.413 42.059 -0.073 0.000 0.901 27 L HN 0.331 nan 8.230 nan 0.000 0.433 28 K N -1.091 119.301 120.400 -0.014 0.000 4.289 28 K HA -0.406 3.939 4.320 0.041 0.000 0.230 28 K C 1.645 178.246 176.600 0.003 0.000 0.717 28 K CA 2.290 58.587 56.287 0.017 0.000 0.703 28 K CB -1.804 30.730 32.500 0.057 0.000 0.779 28 K HN 0.542 nan 8.250 nan 0.000 0.801 29 C N 1.873 121.194 119.300 0.034 0.000 2.419 29 C HA 0.122 4.607 4.460 0.041 0.000 0.281 29 C C 1.544 176.461 174.990 -0.122 0.000 1.336 29 C CA -0.081 58.947 59.018 0.017 0.000 1.770 29 C CB -1.106 26.760 27.740 0.210 0.000 1.929 29 C HN 0.314 nan 8.230 nan 0.000 0.509 30 I N 2.634 123.132 120.570 -0.120 0.000 2.347 30 I HA 0.135 4.330 4.170 0.041 0.000 0.294 30 I C 0.922 176.944 176.117 -0.159 0.000 1.090 30 I CA 0.035 61.216 61.300 -0.199 0.000 1.314 30 I CB 0.593 38.479 38.000 -0.189 0.000 1.423 30 I HN 0.201 nan 8.210 nan 0.000 0.503 31 K N 5.083 125.371 120.400 -0.187 0.000 2.361 31 K HA 0.181 4.526 4.320 0.041 0.000 0.196 31 K C 0.351 176.870 176.600 -0.135 0.000 1.039 31 K CA 0.482 56.682 56.287 -0.145 0.000 1.001 31 K CB 0.207 32.615 32.500 -0.154 0.000 0.795 31 K HN 0.490 nan 8.250 nan 0.000 0.495 32 K N 0.113 120.415 120.400 -0.164 0.000 2.572 32 K HA 0.252 4.597 4.320 0.041 0.000 0.263 32 K C -1.763 174.732 176.600 -0.175 0.000 0.932 32 K CA -0.389 55.811 56.287 -0.145 0.000 0.838 32 K CB 2.045 34.461 32.500 -0.139 0.000 1.366 32 K HN -0.272 nan 8.250 nan 0.000 0.425 33 V N 2.970 122.800 119.914 -0.139 0.000 2.448 33 V HA 0.593 4.737 4.120 0.041 0.000 0.295 33 V C -0.648 175.368 176.094 -0.130 0.000 1.025 33 V CA -0.468 61.741 62.300 -0.151 0.000 0.859 33 V CB 1.294 33.063 31.823 -0.091 0.000 0.988 33 V HN 0.891 nan 8.190 nan 0.000 0.431 34 S N 3.389 118.988 115.700 -0.169 0.000 2.579 34 S HA 0.701 5.196 4.470 0.041 0.000 0.272 34 S C -1.081 173.419 174.600 -0.167 0.000 1.141 34 S CA -0.773 57.348 58.200 -0.131 0.000 0.843 34 S CB 1.852 64.988 63.200 -0.106 0.000 1.122 34 S HN 0.694 nan 8.310 nan 0.000 0.468 35 V N 1.603 121.447 119.914 -0.116 0.000 2.465 35 V HA 0.761 4.906 4.120 0.041 0.000 0.279 35 V C -0.211 175.878 176.094 -0.007 0.000 1.045 35 V CA 0.241 62.476 62.300 -0.109 0.000 0.938 35 V CB 1.182 32.948 31.823 -0.096 0.000 0.986 35 V HN 1.110 nan 8.190 nan 0.000 0.467 36 S N 4.019 119.744 115.700 0.042 0.000 2.541 36 S HA 0.485 4.980 4.470 0.041 0.000 0.280 36 S C -0.067 174.578 174.600 0.076 0.000 1.112 36 S CA -0.597 57.646 58.200 0.071 0.000 0.925 36 S CB 2.174 65.427 63.200 0.089 0.000 1.067 36 S HN 0.842 nan 8.310 nan 0.000 0.479 37 Q N 1.650 121.456 119.800 0.010 0.000 2.220 37 Q HA 0.125 4.490 4.340 0.041 0.000 0.205 37 Q C 0.096 176.002 176.000 -0.157 0.000 0.865 37 Q CA -0.162 55.563 55.803 -0.130 0.000 0.960 37 Q CB 0.258 28.903 28.738 -0.155 0.000 1.097 37 Q HN 0.621 nan 8.270 nan 0.000 0.493 38 D N 0.859 121.181 120.400 -0.129 0.000 2.182 38 D HA -0.138 4.526 4.640 0.041 0.000 0.201 38 D C 1.096 177.211 176.300 -0.308 0.000 0.986 38 D CA 1.195 55.097 54.000 -0.163 0.000 0.847 38 D CB 0.243 40.989 40.800 -0.091 0.000 0.942 38 D HN 0.315 nan 8.370 nan 0.000 0.467 39 L N 0.304 121.250 121.223 -0.461 0.000 2.700 39 L HA 0.166 4.531 4.340 0.041 0.000 0.234 39 L C 0.779 177.419 176.870 -0.383 0.000 1.156 39 L CA -0.331 54.180 54.840 -0.548 0.000 0.946 39 L CB -0.182 41.350 42.059 -0.880 0.000 1.216 39 L HN -0.088 nan 8.230 nan 0.000 0.493 40 Q N 3.250 122.871 119.800 -0.299 0.000 2.269 40 Q HA 0.066 4.431 4.340 0.041 0.000 0.300 40 Q C -0.193 175.683 176.000 -0.208 0.000 1.070 40 Q CA 0.617 56.262 55.803 -0.263 0.000 0.957 40 Q CB 0.488 29.075 28.738 -0.253 0.000 1.131 40 Q HN 0.440 nan 8.270 nan 0.000 0.377 41 R N 2.189 122.577 120.500 -0.188 0.000 2.733 41 R HA 0.539 4.904 4.340 0.041 0.000 0.272 41 R C -3.054 173.177 176.300 -0.115 0.000 1.029 41 R CA -2.118 53.898 56.100 -0.141 0.000 0.888 41 R CB 0.192 30.406 30.300 -0.144 0.000 1.251 41 R HN 0.340 nan 8.270 nan 0.000 0.464 42 P HA 0.039 nan 4.420 nan 0.000 0.262 42 P C 0.601 177.862 177.300 -0.064 0.000 1.182 42 P CA 1.909 64.969 63.100 -0.067 0.000 0.761 42 P CB 0.449 32.118 31.700 -0.050 0.000 0.795 43 G N 1.900 110.667 108.800 -0.055 0.000 2.179 43 G HA2 -0.255 3.729 3.960 0.041 0.000 0.260 43 G HA3 -0.255 3.729 3.960 0.041 0.000 0.260 43 G C 0.279 175.152 174.900 -0.046 0.000 0.977 43 G CA 0.116 45.191 45.100 -0.042 0.000 0.641 43 G HN 0.715 nan 8.290 nan 0.000 0.533 44 N N -0.597 118.056 118.700 -0.077 0.000 2.793 44 N HA 0.236 5.001 4.740 0.041 0.000 0.251 44 N C 0.554 175.973 175.510 -0.152 0.000 1.308 44 N CA -0.008 52.990 53.050 -0.087 0.000 0.781 44 N CB 0.976 39.404 38.487 -0.099 0.000 1.439 44 N HN 0.277 nan 8.380 nan 0.000 0.562 45 K N 1.405 121.705 120.400 -0.166 0.000 2.166 45 K HA 0.127 4.472 4.320 0.041 0.000 0.201 45 K C -0.445 175.860 176.600 -0.492 0.000 1.052 45 K CA 1.034 57.088 56.287 -0.388 0.000 0.969 45 K CB 0.292 32.459 32.500 -0.556 0.000 0.761 45 K HN 0.373 nan 8.250 nan 0.000 0.459 46 Y N -0.691 119.577 120.300 -0.053 0.000 2.536 46 Y HA 0.629 5.204 4.550 0.042 0.000 0.347 46 Y C -0.338 175.532 175.900 -0.049 0.000 1.000 46 Y CA -1.079 56.996 58.100 -0.042 0.000 1.051 46 Y CB 2.330 40.812 38.460 0.036 0.000 1.259 46 Y HN -0.032 nan 8.280 nan 0.000 0.468 47 A N 1.270 124.110 122.820 0.034 0.000 2.594 47 A HA 0.719 5.064 4.320 0.041 0.000 0.291 47 A C -2.265 175.070 177.584 -0.415 0.000 1.105 47 A CA -0.774 51.171 52.037 -0.153 0.000 0.694 47 A CB 1.469 20.343 19.000 -0.210 0.000 1.291 47 A HN 0.663 nan 8.150 nan 0.000 0.410 48 L N 1.005 121.713 121.223 -0.858 0.000 2.260 48 L HA 0.530 4.895 4.340 0.041 0.000 0.289 48 L C 0.509 177.099 176.870 -0.467 0.000 1.057 48 L CA 0.004 54.305 54.840 -0.900 0.000 0.811 48 L CB 0.512 41.693 42.059 -1.462 0.000 1.184 48 L HN 0.689 nan 8.230 nan 0.000 0.429 49 R N 5.667 125.948 120.500 -0.364 0.000 2.265 49 R HA 0.530 4.895 4.340 0.041 0.000 0.319 49 R C -1.499 174.524 176.300 -0.462 0.000 1.006 49 R CA -0.531 55.288 56.100 -0.469 0.000 0.880 49 R CB 0.538 30.631 30.300 -0.345 0.000 1.077 49 R HN 0.711 nan 8.270 nan 0.000 0.454 50 L N 4.872 125.764 121.223 -0.553 0.000 2.295 50 L HA 0.327 4.692 4.340 0.041 0.000 0.281 50 L C -0.645 175.928 176.870 -0.495 0.000 1.018 50 L CA -0.820 53.720 54.840 -0.501 0.000 0.841 50 L CB 1.677 43.367 42.059 -0.615 0.000 1.218 50 L HN 0.506 nan 8.230 nan 0.000 0.424 51 D N 3.815 123.978 120.400 -0.395 0.000 2.336 51 D HA 0.264 4.929 4.640 0.041 0.000 0.249 51 D C -0.015 176.048 176.300 -0.394 0.000 1.213 51 D CA 0.152 53.930 54.000 -0.370 0.000 0.870 51 D CB 2.153 42.783 40.800 -0.282 0.000 1.076 51 D HN 0.255 nan 8.370 nan 0.000 0.483 52 V N 0.077 119.698 119.914 -0.488 0.000 2.769 52 V HA 0.628 4.773 4.120 0.041 0.000 0.312 52 V C -0.326 175.398 176.094 -0.616 0.000 1.058 52 V CA -0.815 61.123 62.300 -0.603 0.000 0.952 52 V CB 2.453 33.739 31.823 -0.895 0.000 1.019 52 V HN 0.411 nan 8.190 nan 0.000 0.445 53 E N 2.289 122.159 120.200 -0.550 0.000 2.283 53 E HA 0.520 4.894 4.350 0.041 0.000 0.258 53 E C -1.910 174.552 176.600 -0.229 0.000 0.893 53 E CA -0.552 55.617 56.400 -0.385 0.000 0.798 53 E CB 1.306 30.874 29.700 -0.220 0.000 1.242 53 E HN 0.667 nan 8.360 nan 0.000 0.414 54 F N 2.014 121.943 119.950 -0.034 0.000 2.399 54 F HA 0.386 4.936 4.527 0.038 0.000 0.328 54 F C 0.765 176.577 175.800 0.021 0.000 1.084 54 F CA -1.174 56.832 58.000 0.011 0.000 1.053 54 F CB 0.962 40.004 39.000 0.069 0.000 1.209 54 F HN 0.329 nan 8.300 nan 0.000 0.502 55 N N 3.896 122.741 118.700 0.241 0.000 2.424 55 N HA 0.301 5.066 4.740 0.041 0.000 0.271 55 N C -2.034 173.553 175.510 0.128 0.000 0.985 55 N CA -2.440 50.694 53.050 0.141 0.000 0.921 55 N CB 1.915 40.465 38.487 0.105 0.000 1.149 55 N HN 0.137 nan 8.380 nan 0.000 0.492 56 P HA -0.015 nan 4.420 nan 0.000 0.230 56 P C 0.099 177.447 177.300 0.080 0.000 1.158 56 P CA 0.736 63.896 63.100 0.100 0.000 0.769 56 P CB 0.503 32.258 31.700 0.092 0.000 0.807 57 N N -0.245 118.499 118.700 0.074 0.000 2.398 57 N HA -0.009 4.755 4.740 0.041 0.000 0.188 57 N C 0.342 175.897 175.510 0.074 0.000 1.122 57 N CA 0.346 53.436 53.050 0.066 0.000 0.866 57 N CB -0.214 38.307 38.487 0.057 0.000 0.970 57 N HN 0.142 nan 8.380 nan 0.000 0.462 58 N N 0.292 119.043 118.700 0.084 0.000 2.476 58 N HA 0.186 4.951 4.740 0.041 0.000 0.257 58 N C 0.885 176.458 175.510 0.104 0.000 0.970 58 N CA -0.259 52.848 53.050 0.096 0.000 0.938 58 N CB 1.341 39.885 38.487 0.095 0.000 1.144 58 N HN 0.022 nan 8.380 nan 0.000 0.500 59 G N 1.981 110.865 108.800 0.139 0.000 2.598 59 G HA2 -0.114 3.870 3.960 0.041 0.000 0.215 59 G HA3 -0.114 3.870 3.960 0.041 0.000 0.215 59 G C 0.133 175.221 174.900 0.314 0.000 1.131 59 G CA -0.010 45.200 45.100 0.183 0.000 0.785 59 G HN 0.619 nan 8.290 nan 0.000 0.539 60 W N 1.241 122.565 121.300 0.040 0.000 1.982 60 W HA 0.268 4.951 4.660 0.039 0.000 0.299 60 W C -1.830 174.722 176.519 0.054 0.000 1.011 60 W CA -0.943 56.431 57.345 0.049 0.000 1.324 60 W CB 0.937 30.440 29.460 0.071 0.000 1.372 60 W HN -0.098 nan 8.180 nan 0.000 0.323 61 D N 4.015 124.324 120.400 -0.152 0.000 2.517 61 D HA 0.002 4.666 4.640 0.041 0.000 0.220 61 D C 0.481 176.712 176.300 -0.116 0.000 1.158 61 D CA 0.470 54.438 54.000 -0.053 0.000 0.992 61 D CB 0.610 41.419 40.800 0.016 0.000 1.058 61 D HN 0.245 nan 8.370 nan 0.000 0.516 62 Q N 1.607 121.359 119.800 -0.080 0.000 2.260 62 Q HA 0.592 4.957 4.340 0.041 0.000 0.242 62 Q C -0.638 175.416 176.000 0.090 0.000 0.932 62 Q CA -0.816 54.955 55.803 -0.054 0.000 0.891 62 Q CB 1.737 30.500 28.738 0.042 0.000 1.222 62 Q HN 0.302 nan 8.270 nan 0.000 0.453 63 G N 1.765 110.640 108.800 0.125 0.000 2.706 63 G HA2 0.452 4.437 3.960 0.041 0.000 0.297 63 G HA3 0.452 4.437 3.960 0.041 0.000 0.297 63 G C -1.600 173.381 174.900 0.135 0.000 1.403 63 G CA -0.650 44.515 45.100 0.108 0.000 0.954 63 G HN 0.630 nan 8.290 nan 0.000 0.500 64 D N 0.933 121.327 120.400 -0.010 0.000 2.492 64 D HA 0.330 4.995 4.640 0.041 0.000 0.248 64 D C -1.045 175.187 176.300 -0.112 0.000 1.101 64 D CA -0.315 53.645 54.000 -0.068 0.000 0.840 64 D CB 2.952 43.532 40.800 -0.367 0.000 1.209 64 D HN 0.243 nan 8.370 nan 0.000 0.524 65 L N 1.995 123.274 121.223 0.094 0.000 2.305 65 L HA 0.642 5.007 4.340 0.041 0.000 0.284 65 L C -0.153 176.805 176.870 0.146 0.000 1.013 65 L CA -0.099 54.831 54.840 0.150 0.000 0.819 65 L CB 1.623 43.877 42.059 0.325 0.000 1.227 65 L HN 0.394 nan 8.230 nan 0.000 0.417 66 G N 1.891 110.699 108.800 0.014 0.000 2.473 66 G HA2 0.631 4.616 3.960 0.041 0.000 0.321 66 G HA3 0.631 4.616 3.960 0.041 0.000 0.321 66 G C -1.258 173.435 174.900 -0.345 0.000 1.200 66 G CA -0.391 44.623 45.100 -0.143 0.000 0.963 66 G HN 0.606 nan 8.290 nan 0.000 0.483 67 T N -0.719 113.468 114.554 -0.613 0.000 2.901 67 T HA 0.570 4.945 4.350 0.041 0.000 0.293 67 T C -1.824 172.511 174.700 -0.608 0.000 1.084 67 T CA -0.574 61.100 62.100 -0.710 0.000 1.008 67 T CB 1.126 69.174 68.868 -1.367 0.000 1.170 67 T HN 0.407 nan 8.240 nan 0.000 0.509 68 W N 3.415 124.599 121.300 -0.193 0.000 2.329 68 W HA 0.536 5.214 4.660 0.031 0.000 0.312 68 W C -0.156 176.277 176.519 -0.144 0.000 1.054 68 W CA -0.954 56.326 57.345 -0.109 0.000 1.245 68 W CB 0.846 30.277 29.460 -0.049 0.000 1.255 68 W HN 0.368 nan 8.180 nan 0.000 0.436 69 I N 4.416 124.974 120.570 -0.019 0.000 2.483 69 I HA 0.155 4.350 4.170 0.041 0.000 0.291 69 I C 1.282 177.342 176.117 -0.094 0.000 1.112 69 I CA 0.655 61.815 61.300 -0.234 0.000 1.350 69 I CB -0.292 37.327 38.000 -0.634 0.000 1.419 69 I HN 0.935 nan 8.210 nan 0.000 0.523 70 G N 4.918 113.697 108.800 -0.035 0.000 2.213 70 G HA2 -0.165 3.819 3.960 0.041 0.000 0.226 70 G HA3 -0.165 3.819 3.960 0.041 0.000 0.226 70 G C 1.028 175.970 174.900 0.069 0.000 0.992 70 G CA 0.029 45.164 45.100 0.058 0.000 0.632 70 G HN 1.354 nan 8.290 nan 0.000 0.511 71 G N -1.765 107.096 108.800 0.102 0.000 2.245 71 G HA2 -0.090 3.895 3.960 0.041 0.000 0.264 71 G HA3 -0.090 3.895 3.960 0.041 0.000 0.264 71 G C 0.551 175.472 174.900 0.034 0.000 0.985 71 G CA 0.874 46.031 45.100 0.095 0.000 0.625 71 G HN 1.723 nan 8.290 nan 0.000 0.536 72 V N 2.030 121.948 119.914 0.006 0.000 2.432 72 V HA 0.478 4.623 4.120 0.041 0.000 0.271 72 V C 1.046 176.889 176.094 -0.418 0.000 1.046 72 V CA -0.667 61.552 62.300 -0.135 0.000 0.945 72 V CB 1.573 33.352 31.823 -0.074 0.000 0.992 72 V HN 0.285 nan 8.190 nan 0.000 0.471 73 V N 5.852 125.345 119.914 -0.702 0.000 2.572 73 V HA 0.189 4.334 4.120 0.041 0.000 0.291 73 V C 1.027 176.487 176.094 -1.057 0.000 1.039 73 V CA -0.071 61.373 62.300 -1.427 0.000 1.055 73 V CB 0.476 31.784 31.823 -0.858 0.000 0.969 73 V HN 1.045 nan 8.190 nan 0.000 0.482 74 E N 1.274 120.563 120.200 -1.519 0.000 3.065 74 E HA -0.191 4.183 4.350 0.041 0.000 0.277 74 E C 0.816 177.306 176.600 -0.183 0.000 1.008 74 E CA 1.082 57.186 56.400 -0.493 0.000 0.864 74 E CB -1.477 28.098 29.700 -0.210 0.000 1.439 74 E HN 1.010 nan 8.360 nan 0.000 0.445 75 G N 0.389 109.068 108.800 -0.201 0.000 2.594 75 G HA2 0.258 4.242 3.960 0.041 0.000 0.243 75 G HA3 0.258 4.242 3.960 0.041 0.000 0.243 75 G C 0.230 175.245 174.900 0.192 0.000 1.229 75 G CA -0.343 44.772 45.100 0.025 0.000 0.843 75 G HN -0.075 nan 8.290 nan 0.000 0.578 76 Q N -0.503 119.384 119.800 0.145 0.000 2.235 76 Q HA 0.444 4.809 4.340 0.041 0.000 0.256 76 Q C -1.472 174.627 176.000 0.164 0.000 0.951 76 Q CA -0.484 55.417 55.803 0.164 0.000 0.890 76 Q CB 2.599 31.390 28.738 0.088 0.000 1.279 76 Q HN 0.433 nan 8.270 nan 0.000 0.444 77 F N 1.370 121.297 119.950 -0.038 0.000 2.540 77 F HA 0.220 4.773 4.527 0.042 0.000 0.317 77 F C -0.682 174.943 175.800 -0.291 0.000 1.104 77 F CA -1.072 56.779 58.000 -0.249 0.000 0.913 77 F CB 1.542 40.238 39.000 -0.508 0.000 1.170 77 F HN 0.336 nan 8.300 nan 0.000 0.450 78 D N 4.987 124.825 120.400 -0.937 0.000 2.411 78 D HA 0.135 4.799 4.640 0.041 0.000 0.225 78 D C 0.220 176.189 176.300 -0.552 0.000 1.156 78 D CA 0.062 53.748 54.000 -0.522 0.000 0.874 78 D CB 0.069 40.656 40.800 -0.354 0.000 1.034 78 D HN 0.430 nan 8.370 nan 0.000 0.502 79 F N 1.235 121.188 119.950 0.006 0.000 2.804 79 F HA 0.043 4.594 4.527 0.039 0.000 0.303 79 F C 1.426 177.413 175.800 0.312 0.000 1.154 79 F CA 0.063 58.223 58.000 0.267 0.000 1.401 79 F CB -0.183 38.988 39.000 0.286 0.000 1.106 79 F HN 0.121 nan 8.300 nan 0.000 0.568 80 T N 0.571 115.290 114.554 0.275 0.000 2.866 80 T HA 0.270 4.644 4.350 0.041 0.000 0.293 80 T C 1.289 176.082 174.700 0.154 0.000 1.005 80 T CA 1.127 63.331 62.100 0.175 0.000 1.162 80 T CB 0.253 69.163 68.868 0.069 0.000 0.968 80 T HN 0.631 nan 8.240 nan 0.000 0.530 81 G N 2.526 111.385 108.800 0.100 0.000 2.184 81 G HA2 -0.261 3.724 3.960 0.041 0.000 0.264 81 G HA3 -0.261 3.724 3.960 0.041 0.000 0.264 81 G C -0.094 174.724 174.900 -0.138 0.000 0.975 81 G CA -0.084 44.995 45.100 -0.036 0.000 0.642 81 G HN 0.722 nan 8.290 nan 0.000 0.536 82 Y N 0.026 120.438 120.300 0.187 0.000 2.323 82 Y HA 0.603 5.179 4.550 0.043 0.000 0.331 82 Y C 1.408 177.429 175.900 0.202 0.000 1.092 82 Y CA -0.309 57.932 58.100 0.235 0.000 1.150 82 Y CB 1.643 40.342 38.460 0.398 0.000 1.200 82 Y HN 0.019 nan 8.280 nan 0.000 0.472 83 K N 0.784 121.351 120.400 0.279 0.000 2.450 83 K HA 0.222 4.567 4.320 0.041 0.000 0.206 83 K C -0.389 176.310 176.600 0.165 0.000 1.148 83 K CA 0.183 56.579 56.287 0.182 0.000 1.014 83 K CB 0.879 33.447 32.500 0.113 0.000 0.966 83 K HN 0.596 nan 8.250 nan 0.000 0.566 84 S N -0.511 115.308 115.700 0.199 0.000 2.565 84 S HA 0.518 5.013 4.470 0.041 0.000 0.269 84 S C -0.984 173.730 174.600 0.191 0.000 1.153 84 S CA -0.884 57.414 58.200 0.163 0.000 0.835 84 S CB 2.140 65.408 63.200 0.115 0.000 1.122 84 S HN -0.162 nan 8.310 nan 0.000 0.462 85 V N 1.431 121.451 119.914 0.175 0.000 2.487 85 V HA 0.627 4.772 4.120 0.041 0.000 0.298 85 V C -0.194 176.018 176.094 0.197 0.000 1.028 85 V CA -0.417 62.003 62.300 0.201 0.000 0.860 85 V CB 1.354 33.291 31.823 0.189 0.000 0.991 85 V HN 0.993 nan 8.190 nan 0.000 0.427 86 E N 4.149 124.471 120.200 0.203 0.000 2.221 86 E HA 0.821 5.196 4.350 0.041 0.000 0.268 86 E C -1.598 175.187 176.600 0.309 0.000 0.933 86 E CA -0.562 55.911 56.400 0.120 0.000 0.809 86 E CB 2.304 32.060 29.700 0.094 0.000 1.190 86 E HN 0.569 nan 8.360 nan 0.000 0.406 87 F N -0.579 119.460 119.950 0.149 0.000 2.741 87 F HA 0.528 5.082 4.527 0.044 0.000 0.311 87 F C -1.501 174.388 175.800 0.148 0.000 1.149 87 F CA -0.946 57.157 58.000 0.171 0.000 0.930 87 F CB 1.084 40.232 39.000 0.247 0.000 1.312 87 F HN 0.298 nan 8.300 nan 0.000 0.450 88 E N 1.992 122.296 120.200 0.174 0.000 2.266 88 E HA 0.648 5.023 4.350 0.041 0.000 0.268 88 E C -1.420 175.253 176.600 0.122 0.000 0.879 88 E CA -1.088 55.304 56.400 -0.014 0.000 0.762 88 E CB 2.936 32.563 29.700 -0.123 0.000 1.199 88 E HN 0.650 nan 8.360 nan 0.000 0.422 89 M N 2.181 121.748 119.600 -0.054 0.000 2.465 89 M HA 0.513 5.018 4.480 0.041 0.000 0.316 89 M C -1.386 174.795 176.300 -0.198 0.000 1.121 89 M CA -0.688 54.652 55.300 0.067 0.000 0.934 89 M CB 1.453 34.180 32.600 0.211 0.000 1.692 89 M HN 0.385 nan 8.290 nan 0.000 0.444 90 F N 3.045 123.094 119.950 0.165 0.000 2.518 90 F HA 0.649 5.200 4.527 0.040 0.000 0.323 90 F C -0.787 175.209 175.800 0.327 0.000 1.129 90 F CA -0.806 57.319 58.000 0.208 0.000 0.920 90 F CB 1.276 40.271 39.000 -0.008 0.000 1.160 90 F HN 0.272 nan 8.300 nan 0.000 0.440 91 I N 4.341 125.203 120.570 0.487 0.000 2.447 91 I HA 0.426 4.620 4.170 0.041 0.000 0.287 91 I C -2.578 173.754 176.117 0.358 0.000 1.023 91 I CA -2.468 58.989 61.300 0.262 0.000 1.083 91 I CB 1.708 39.559 38.000 -0.248 0.000 1.245 91 I HN 0.249 nan 8.210 nan 0.000 0.434 92 P HA -0.078 nan 4.420 nan 0.000 0.261 92 P C 0.149 177.518 177.300 0.116 0.000 1.183 92 P CA 0.278 63.359 63.100 -0.031 0.000 0.761 92 P CB 0.296 32.025 31.700 0.048 0.000 0.785 93 Y N 4.447 124.720 120.300 -0.044 0.000 2.163 93 Y HA -0.224 4.351 4.550 0.041 0.000 0.288 93 Y C 1.696 177.652 175.900 0.094 0.000 1.136 93 Y CA 1.824 59.976 58.100 0.087 0.000 1.147 93 Y CB -0.249 38.232 38.460 0.035 0.000 0.987 93 Y HN 0.237 nan 8.280 nan 0.000 0.509 94 D N 0.123 120.607 120.400 0.139 0.000 2.097 94 D HA -0.166 4.498 4.640 0.041 0.000 0.195 94 D C 2.044 178.360 176.300 0.026 0.000 0.989 94 D CA 1.489 55.525 54.000 0.061 0.000 0.827 94 D CB -0.214 40.651 40.800 0.108 0.000 0.966 94 D HN 0.429 nan 8.370 nan 0.000 0.456 95 E N -0.033 120.232 120.200 0.108 0.000 2.077 95 E HA -0.133 4.241 4.350 0.041 0.000 0.193 95 E C 1.983 178.772 176.600 0.315 0.000 0.989 95 E CA 0.324 56.840 56.400 0.194 0.000 0.800 95 E CB -0.370 29.468 29.700 0.230 0.000 0.746 95 E HN 0.256 nan 8.360 nan 0.000 0.452 96 F N 1.526 121.510 119.950 0.056 0.000 2.234 96 F HA -0.093 4.460 4.527 0.043 0.000 0.299 96 F C 2.549 178.281 175.800 -0.113 0.000 1.087 96 F CA 1.229 59.178 58.000 -0.085 0.000 1.340 96 F CB -0.551 38.307 39.000 -0.237 0.000 1.031 96 F HN -0.101 nan 8.300 nan 0.000 0.500 97 S N -0.221 115.341 115.700 -0.230 0.000 2.423 97 S HA -0.145 4.349 4.470 0.041 0.000 0.231 97 S C 1.985 176.487 174.600 -0.165 0.000 1.014 97 S CA 1.080 59.052 58.200 -0.379 0.000 0.965 97 S CB -0.342 62.514 63.200 -0.573 0.000 0.785 97 S HN 0.479 nan 8.310 nan 0.000 0.495 98 K N 1.560 121.932 120.400 -0.047 0.000 2.366 98 K HA 0.066 4.411 4.320 0.041 0.000 0.198 98 K C 0.907 177.538 176.600 0.051 0.000 1.044 98 K CA 0.491 56.784 56.287 0.010 0.000 0.973 98 K CB 0.045 32.569 32.500 0.039 0.000 0.767 98 K HN 0.502 nan 8.250 nan 0.000 0.475 99 S N 0.718 116.481 115.700 0.104 0.000 2.592 99 S HA 0.119 4.613 4.470 0.041 0.000 0.271 99 S C 0.017 174.676 174.600 0.098 0.000 1.326 99 S CA -0.864 57.440 58.200 0.173 0.000 1.024 99 S CB 1.116 64.549 63.200 0.387 0.000 0.921 99 S HN 0.070 nan 8.310 nan 0.000 0.527 100 Q N 0.742 120.614 119.800 0.119 0.000 2.260 100 Q HA 0.567 4.931 4.340 0.041 0.000 0.238 100 Q C 1.073 177.139 176.000 0.109 0.000 0.948 100 Q CA 0.091 55.946 55.803 0.085 0.000 0.895 100 Q CB 0.878 29.665 28.738 0.082 0.000 1.218 100 Q HN 1.211 nan 8.270 nan 0.000 0.470 101 G N -0.132 108.711 108.800 0.072 0.000 2.539 101 G HA2 -0.041 3.944 3.960 0.041 0.000 0.256 101 G HA3 -0.041 3.944 3.960 0.041 0.000 0.256 101 G C -0.078 174.874 174.900 0.087 0.000 1.233 101 G CA -0.562 44.588 45.100 0.082 0.000 0.936 101 G HN 1.061 nan 8.290 nan 0.000 0.571 102 G N -2.019 106.858 108.800 0.128 0.000 2.606 102 G HA2 0.920 4.905 3.960 0.041 0.000 0.300 102 G HA3 0.920 4.905 3.960 0.041 0.000 0.300 102 G C -0.965 174.064 174.900 0.214 0.000 1.360 102 G CA 0.210 45.410 45.100 0.166 0.000 0.783 102 G HN 2.083 nan 8.290 nan 0.000 0.484 103 F N -1.075 118.949 119.950 0.122 0.000 2.629 103 F HA 0.942 5.495 4.527 0.044 0.000 0.316 103 F C -0.216 175.589 175.800 0.008 0.000 1.081 103 F CA -1.220 56.755 58.000 -0.041 0.000 0.954 103 F CB 1.690 40.671 39.000 -0.031 0.000 1.337 103 F HN 0.934 nan 8.300 nan 0.000 0.474 104 A N 1.653 124.470 122.820 -0.006 0.000 2.384 104 A HA 0.849 5.194 4.320 0.041 0.000 0.312 104 A C -1.960 175.605 177.584 -0.032 0.000 1.113 104 A CA -0.674 51.235 52.037 -0.214 0.000 0.779 104 A CB 1.191 20.003 19.000 -0.314 0.000 1.307 104 A HN 1.324 nan 8.150 nan 0.000 0.436 105 Y N -0.985 119.194 120.300 -0.202 0.000 2.588 105 Y HA 0.816 5.390 4.550 0.040 0.000 0.343 105 Y C -0.880 174.859 175.900 -0.268 0.000 1.065 105 Y CA -1.229 56.727 58.100 -0.241 0.000 1.038 105 Y CB 1.428 39.725 38.460 -0.271 0.000 1.297 105 Y HN 0.585 nan 8.280 nan 0.000 0.467 106 K N 2.046 122.372 120.400 -0.123 0.000 2.426 106 K HA 0.735 5.080 4.320 0.041 0.000 0.251 106 K C -1.798 174.664 176.600 -0.230 0.000 0.941 106 K CA -1.208 54.964 56.287 -0.192 0.000 0.808 106 K CB 3.155 35.572 32.500 -0.139 0.000 1.265 106 K HN 0.540 nan 8.250 nan 0.000 0.432 107 V N 2.497 122.216 119.914 -0.325 0.000 2.448 107 V HA 0.452 4.597 4.120 0.041 0.000 0.295 107 V C -0.729 175.042 176.094 -0.539 0.000 1.025 107 V CA -0.811 61.163 62.300 -0.543 0.000 0.859 107 V CB 1.628 33.251 31.823 -0.333 0.000 0.988 107 V HN 0.480 nan 8.190 nan 0.000 0.431 108 V N 5.822 125.360 119.914 -0.626 0.000 2.760 108 V HA 0.494 4.638 4.120 0.041 0.000 0.309 108 V C -0.370 175.415 176.094 -0.515 0.000 1.077 108 V CA -0.518 61.372 62.300 -0.683 0.000 0.910 108 V CB 2.368 33.532 31.823 -1.099 0.000 1.008 108 V HN 0.704 nan 8.190 nan 0.000 0.424 109 I N 3.705 124.016 120.570 -0.432 0.000 2.301 109 I HA 0.260 4.455 4.170 0.041 0.000 0.292 109 I C 0.397 176.426 176.117 -0.147 0.000 1.046 109 I CA -0.156 60.992 61.300 -0.254 0.000 1.282 109 I CB 0.765 38.631 38.000 -0.223 0.000 1.409 109 I HN 0.564 nan 8.210 nan 0.000 0.484 110 N N 5.732 124.382 118.700 -0.084 0.000 3.245 110 N HA 0.026 4.791 4.740 0.041 0.000 0.296 110 N C -0.839 174.767 175.510 0.160 0.000 1.254 110 N CA 0.077 53.175 53.050 0.079 0.000 1.190 110 N CB -0.077 38.521 38.487 0.186 0.000 1.460 110 N HN 0.393 nan 8.380 nan 0.000 0.538 111 D N 0.799 121.322 120.400 0.205 0.000 2.408 111 D HA 0.370 5.034 4.640 0.041 0.000 0.261 111 D C 0.711 177.169 176.300 0.264 0.000 1.190 111 D CA -0.183 53.947 54.000 0.217 0.000 0.910 111 D CB 0.125 41.027 40.800 0.170 0.000 1.097 111 D HN 0.504 nan 8.370 nan 0.000 0.522 112 G N 3.507 112.447 108.800 0.232 0.000 2.143 112 G HA2 -0.299 3.686 3.960 0.041 0.000 0.248 112 G HA3 -0.299 3.686 3.960 0.041 0.000 0.248 112 G C 0.522 175.602 174.900 0.301 0.000 0.991 112 G CA -0.035 45.207 45.100 0.237 0.000 0.689 112 G HN 0.687 nan 8.290 nan 0.000 0.522 113 W N -0.670 120.667 121.300 0.062 0.000 6.010 113 W HA -0.219 4.465 4.660 0.041 0.000 0.428 113 W C -0.075 176.420 176.519 -0.040 0.000 1.718 113 W CA 1.104 58.458 57.345 0.015 0.000 1.002 113 W CB -0.876 28.589 29.460 0.009 0.000 2.937 113 W HN 0.498 nan 8.180 nan 0.000 1.351 114 K N 3.267 123.498 120.400 -0.281 0.000 2.268 114 K HA 0.233 4.577 4.320 0.041 0.000 0.276 114 K C 0.274 176.519 176.600 -0.592 0.000 1.080 114 K CA 0.063 56.076 56.287 -0.456 0.000 0.910 114 K CB 0.446 32.456 32.500 -0.817 0.000 1.163 114 K HN 0.207 nan 8.250 nan 0.000 0.465 115 E N 4.840 124.727 120.200 -0.521 0.000 2.324 115 E HA 0.011 4.386 4.350 0.041 0.000 0.271 115 E C 0.380 176.706 176.600 -0.456 0.000 1.028 115 E CA -0.025 56.073 56.400 -0.503 0.000 0.890 115 E CB 0.770 30.252 29.700 -0.362 0.000 1.004 115 E HN 0.601 nan 8.360 nan 0.000 0.431 116 L N 1.945 122.890 121.223 -0.464 0.000 2.249 116 L HA 0.198 4.563 4.340 0.041 0.000 0.207 116 L C 1.138 177.639 176.870 -0.614 0.000 1.090 116 L CA 0.353 54.956 54.840 -0.394 0.000 0.802 116 L CB 0.002 41.930 42.059 -0.219 0.000 0.947 116 L HN 0.587 nan 8.230 nan 0.000 0.453 117 G N -0.916 107.330 108.800 -0.924 0.000 2.466 117 G HA2 0.468 4.453 3.960 0.041 0.000 0.291 117 G HA3 0.468 4.453 3.960 0.041 0.000 0.291 117 G C -1.570 172.758 174.900 -0.953 0.000 1.460 117 G CA 0.148 44.339 45.100 -1.515 0.000 0.791 117 G HN 0.033 nan 8.290 nan 0.000 0.505 118 S N -0.985 114.304 115.700 -0.684 0.000 2.567 118 S HA 0.824 5.319 4.470 0.041 0.000 0.270 118 S C -1.417 172.900 174.600 -0.472 0.000 1.152 118 S CA -0.862 57.010 58.200 -0.547 0.000 0.835 118 S CB 2.580 65.522 63.200 -0.431 0.000 1.115 118 S HN 0.788 nan 8.310 nan 0.000 0.459 119 E N 0.047 119.722 120.200 -0.875 0.000 2.356 119 E HA 0.627 5.002 4.350 0.041 0.000 0.275 119 E C -1.717 174.522 176.600 -0.601 0.000 0.904 119 E CA -0.601 55.506 56.400 -0.489 0.000 0.757 119 E CB 1.844 31.354 29.700 -0.317 0.000 1.232 119 E HN 0.518 nan 8.360 nan 0.000 0.442 120 F N 0.707 120.577 119.950 -0.133 0.000 2.598 120 F HA 0.353 4.905 4.527 0.042 0.000 0.327 120 F C 0.668 176.431 175.800 -0.062 0.000 1.057 120 F CA -0.919 57.049 58.000 -0.053 0.000 0.957 120 F CB 1.102 40.116 39.000 0.025 0.000 1.278 120 F HN 0.386 nan 8.300 nan 0.000 0.484 121 N N 0.534 119.326 118.700 0.154 0.000 2.754 121 N HA -0.217 4.548 4.740 0.041 0.000 0.248 121 N C -0.710 174.790 175.510 -0.017 0.000 1.093 121 N CA 0.432 53.524 53.050 0.071 0.000 0.699 121 N CB -1.600 36.940 38.487 0.089 0.000 1.016 121 N HN 0.488 nan 8.380 nan 0.000 0.552 122 I N 1.148 121.638 120.570 -0.133 0.000 2.598 122 I HA 0.013 4.208 4.170 0.041 0.000 0.284 122 I C 1.464 177.559 176.117 -0.037 0.000 1.140 122 I CA 0.534 61.732 61.300 -0.171 0.000 1.420 122 I CB 0.511 38.181 38.000 -0.551 0.000 1.387 122 I HN 0.216 nan 8.210 nan 0.000 0.553 123 T N 1.992 116.494 114.554 -0.087 0.000 2.831 123 T HA 0.587 4.962 4.350 0.041 0.000 0.287 123 T C 0.819 175.211 174.700 -0.513 0.000 1.070 123 T CA -0.285 61.542 62.100 -0.455 0.000 1.010 123 T CB 1.595 70.271 68.868 -0.319 0.000 1.264 123 T HN 0.473 nan 8.240 nan 0.000 0.532 124 A N 0.576 122.846 122.820 -0.917 0.000 2.070 124 A HA -0.013 4.331 4.320 0.041 0.000 0.220 124 A C 1.854 179.441 177.584 0.005 0.000 1.159 124 A CA 1.074 52.851 52.037 -0.433 0.000 0.656 124 A CB -0.958 17.621 19.000 -0.702 0.000 0.800 124 A HN 0.765 nan 8.150 nan 0.000 0.453 125 N N 0.187 118.864 118.700 -0.039 0.000 2.398 125 N HA 0.180 4.944 4.740 0.041 0.000 0.188 125 N C 0.683 176.237 175.510 0.073 0.000 1.122 125 N CA 0.737 53.832 53.050 0.075 0.000 0.866 125 N CB -0.208 38.294 38.487 0.025 0.000 0.970 125 N HN 0.492 nan 8.380 nan 0.000 0.462 126 A N 0.245 123.106 122.820 0.068 0.000 2.327 126 A HA 0.546 4.891 4.320 0.041 0.000 0.255 126 A C 1.396 179.044 177.584 0.107 0.000 1.099 126 A CA 0.345 52.431 52.037 0.081 0.000 0.801 126 A CB -0.408 18.644 19.000 0.088 0.000 1.062 126 A HN 0.337 nan 8.150 nan 0.000 0.496 127 G N 0.490 109.340 108.800 0.084 0.000 2.651 127 G HA2 -0.275 3.709 3.960 0.041 0.000 0.315 127 G HA3 -0.275 3.709 3.960 0.041 0.000 0.315 127 G C 0.167 175.105 174.900 0.063 0.000 1.258 127 G CA 1.270 46.412 45.100 0.069 0.000 1.002 127 G HN 1.753 nan 8.290 nan 0.000 0.551 128 K N -0.265 120.173 120.400 0.063 0.000 2.482 128 K HA 0.758 5.102 4.320 0.041 0.000 0.257 128 K C -0.859 175.784 176.600 0.072 0.000 0.969 128 K CA -0.998 55.321 56.287 0.052 0.000 0.842 128 K CB 2.393 34.911 32.500 0.030 0.000 1.359 128 K HN 0.607 nan 8.250 nan 0.000 0.441 129 K N 1.824 122.246 120.400 0.037 0.000 2.213 129 K HA 0.374 4.719 4.320 0.041 0.000 0.270 129 K C -1.456 175.162 176.600 0.030 0.000 1.002 129 K CA -0.721 55.574 56.287 0.014 0.000 0.868 129 K CB 1.537 33.940 32.500 -0.161 0.000 1.093 129 K HN 0.494 nan 8.250 nan 0.000 0.454 130 V N 4.062 124.040 119.914 0.105 0.000 2.709 130 V HA 0.313 4.458 4.120 0.041 0.000 0.308 130 V C -0.666 175.531 176.094 0.171 0.000 1.062 130 V CA -1.018 61.354 62.300 0.120 0.000 0.901 130 V CB 1.807 33.722 31.823 0.154 0.000 1.003 130 V HN 0.728 nan 8.190 nan 0.000 0.425 131 K N 4.011 124.476 120.400 0.108 0.000 2.227 131 K HA 0.701 5.046 4.320 0.041 0.000 0.280 131 K C -1.235 175.439 176.600 0.124 0.000 1.041 131 K CA -0.300 56.059 56.287 0.120 0.000 0.905 131 K CB 0.732 33.261 32.500 0.049 0.000 1.068 131 K HN 0.613 nan 8.250 nan 0.000 0.470 132 I N 4.103 124.789 120.570 0.193 0.000 2.499 132 I HA 0.158 4.353 4.170 0.041 0.000 0.288 132 I C -0.489 175.683 176.117 0.090 0.000 1.048 132 I CA -0.951 60.390 61.300 0.068 0.000 1.062 132 I CB 1.844 39.777 38.000 -0.111 0.000 1.238 132 I HN 0.752 nan 8.210 nan 0.000 0.426 133 N N 4.987 123.694 118.700 0.012 0.000 2.714 133 N HA -0.206 4.558 4.740 0.041 0.000 0.252 133 N C 0.867 176.399 175.510 0.037 0.000 1.014 133 N CA 1.417 54.470 53.050 0.004 0.000 0.735 133 N CB -0.834 37.636 38.487 -0.027 0.000 0.924 133 N HN 1.200 nan 8.380 nan 0.000 0.540 134 G N -1.388 107.435 108.800 0.038 0.000 2.199 134 G HA2 -0.352 3.633 3.960 0.041 0.000 0.254 134 G HA3 -0.352 3.633 3.960 0.041 0.000 0.254 134 G C 0.025 174.946 174.900 0.033 0.000 0.982 134 G CA 0.784 45.901 45.100 0.029 0.000 0.632 134 G HN 0.657 nan 8.290 nan 0.000 0.529 135 K N 0.984 121.424 120.400 0.067 0.000 2.345 135 K HA 0.465 4.809 4.320 0.041 0.000 0.255 135 K C -1.035 175.550 176.600 -0.026 0.000 0.934 135 K CA -0.877 55.403 56.287 -0.011 0.000 0.801 135 K CB 1.022 33.489 32.500 -0.055 0.000 1.137 135 K HN 0.034 nan 8.250 nan 0.000 0.424 136 D N 2.483 122.833 120.400 -0.084 0.000 2.382 136 D HA 0.109 4.774 4.640 0.041 0.000 0.245 136 D C -0.799 175.385 176.300 -0.194 0.000 1.120 136 D CA 0.624 54.596 54.000 -0.046 0.000 0.890 136 D CB 0.543 41.288 40.800 -0.091 0.000 1.201 136 D HN 0.336 nan 8.370 nan 0.000 0.433 137 Y N -0.126 120.283 120.300 0.181 0.000 2.425 137 Y HA 0.191 4.765 4.550 0.040 0.000 0.344 137 Y C 0.626 176.689 175.900 0.271 0.000 0.969 137 Y CA -0.836 57.425 58.100 0.268 0.000 1.052 137 Y CB 1.799 40.437 38.460 0.295 0.000 1.215 137 Y HN 0.052 nan 8.280 nan 0.000 0.451 138 T N 3.556 118.396 114.554 0.477 0.000 2.834 138 T HA 0.375 4.749 4.350 0.041 0.000 0.298 138 T C -0.394 174.464 174.700 0.263 0.000 0.966 138 T CA -0.267 62.070 62.100 0.395 0.000 1.141 138 T CB 0.041 69.206 68.868 0.494 0.000 0.905 138 T HN 0.305 nan 8.240 nan 0.000 0.535 139 V N 5.537 125.518 119.914 0.113 0.000 2.409 139 V HA 0.408 4.553 4.120 0.041 0.000 0.291 139 V C -0.286 175.766 176.094 -0.069 0.000 1.020 139 V CA -0.984 61.241 62.300 -0.126 0.000 0.848 139 V CB 1.487 33.174 31.823 -0.227 0.000 0.990 139 V HN 0.702 nan 8.190 nan 0.000 0.430 140 I N 4.594 125.108 120.570 -0.093 0.000 2.354 140 I HA 0.482 4.677 4.170 0.041 0.000 0.292 140 I C -0.143 175.905 176.117 -0.116 0.000 0.989 140 I CA -0.176 61.117 61.300 -0.011 0.000 1.188 140 I CB 1.071 39.141 38.000 0.116 0.000 1.342 140 I HN 0.763 nan 8.210 nan 0.000 0.457 141 H N 6.333 125.234 119.070 -0.283 0.000 2.934 141 H HA 0.451 5.031 4.556 0.041 0.000 0.340 141 H C -1.399 173.633 175.328 -0.494 0.000 1.008 141 H CA -0.629 55.149 56.048 -0.450 0.000 1.317 141 H CB 1.655 31.237 29.762 -0.300 0.000 1.670 141 H HN 0.480 nan 8.280 nan 0.000 0.516 142 K N 2.783 122.564 120.400 -1.032 0.000 2.508 142 K HA 0.583 4.928 4.320 0.041 0.000 0.260 142 K C -1.440 174.592 176.600 -0.947 0.000 0.949 142 K CA -0.837 54.873 56.287 -0.961 0.000 0.834 142 K CB 2.560 34.556 32.500 -0.839 0.000 1.365 142 K HN 0.611 nan 8.250 nan 0.000 0.437 143 A N 2.312 124.716 122.820 -0.694 0.000 2.330 143 A HA 0.771 5.116 4.320 0.041 0.000 0.313 143 A C -1.351 176.034 177.584 -0.331 0.000 1.124 143 A CA -0.576 51.213 52.037 -0.413 0.000 0.774 143 A CB 0.324 19.196 19.000 -0.213 0.000 1.198 143 A HN 0.431 nan 8.150 nan 0.000 0.465 144 F N 1.285 121.274 119.950 0.066 0.000 2.492 144 F HA 0.671 5.222 4.527 0.040 0.000 0.327 144 F C 0.869 176.681 175.800 0.019 0.000 1.079 144 F CA -0.954 57.070 58.000 0.039 0.000 0.967 144 F CB 1.858 40.884 39.000 0.042 0.000 1.169 144 F HN 0.722 nan 8.300 nan 0.000 0.472 145 A N 3.238 126.180 122.820 0.203 0.000 2.462 145 A HA 0.459 4.804 4.320 0.041 0.000 0.243 145 A C -0.116 177.503 177.584 0.059 0.000 1.076 145 A CA -0.287 51.814 52.037 0.106 0.000 0.773 145 A CB -0.218 18.822 19.000 0.067 0.000 1.010 145 A HN 0.696 nan 8.150 nan 0.000 0.493 146 I N 4.587 125.194 120.570 0.062 0.000 2.301 146 I HA 0.215 4.409 4.170 0.041 0.000 0.292 146 I C -1.755 174.382 176.117 0.035 0.000 1.046 146 I CA -1.781 59.530 61.300 0.017 0.000 1.282 146 I CB 1.159 39.206 38.000 0.078 0.000 1.409 146 I HN 0.514 nan 8.210 nan 0.000 0.484 147 P HA 0.014 nan 4.420 nan 0.000 0.272 147 P C 0.468 177.826 177.300 0.095 0.000 1.223 147 P CA -0.124 62.990 63.100 0.023 0.000 0.784 147 P CB 1.058 32.738 31.700 -0.032 0.000 0.923 148 E N 1.389 121.640 120.200 0.085 0.000 2.130 148 E HA -0.255 4.119 4.350 0.041 0.000 0.196 148 E C 1.323 177.995 176.600 0.121 0.000 0.998 148 E CA 1.700 58.158 56.400 0.096 0.000 0.806 148 E CB -0.171 29.570 29.700 0.068 0.000 0.738 148 E HN 0.508 nan 8.360 nan 0.000 0.459 149 D N -0.354 120.128 120.400 0.137 0.000 2.263 149 D HA -0.205 4.460 4.640 0.041 0.000 0.208 149 D C 1.267 177.687 176.300 0.200 0.000 0.971 149 D CA 0.762 54.857 54.000 0.158 0.000 0.867 149 D CB -0.360 40.543 40.800 0.172 0.000 0.929 149 D HN 0.269 nan 8.370 nan 0.000 0.492 150 F N 0.749 120.700 119.950 0.001 0.000 2.727 150 F HA 0.263 4.814 4.527 0.040 0.000 0.302 150 F C 0.898 176.728 175.800 0.050 0.000 1.097 150 F CA -0.440 57.549 58.000 -0.018 0.000 1.330 150 F CB 0.169 39.097 39.000 -0.121 0.000 1.084 150 F HN -0.323 nan 8.300 nan 0.000 0.578 151 R N 0.464 121.089 120.500 0.207 0.000 3.710 151 R HA 0.273 4.638 4.340 0.041 0.000 0.201 151 R C 0.084 176.491 176.300 0.179 0.000 1.641 151 R CA 0.137 56.380 56.100 0.239 0.000 1.390 151 R CB -0.018 30.401 30.300 0.198 0.000 1.341 151 R HN 0.026 nan 8.270 nan 0.000 0.728 152 T N -0.616 114.053 114.554 0.192 0.000 2.661 152 T HA 0.170 4.545 4.350 0.041 0.000 0.305 152 T C -1.249 173.529 174.700 0.130 0.000 1.441 152 T CA -0.878 61.282 62.100 0.101 0.000 0.999 152 T CB 1.051 69.931 68.868 0.021 0.000 1.650 152 T HN 0.233 nan 8.240 nan 0.000 0.489 153 K N 2.006 122.436 120.400 0.051 0.000 2.416 153 K HA 0.436 4.780 4.320 0.041 0.000 0.283 153 K C -0.312 176.338 176.600 0.084 0.000 1.037 153 K CA -0.201 56.119 56.287 0.054 0.000 0.995 153 K CB 0.418 32.922 32.500 0.006 0.000 0.938 153 K HN 0.222 nan 8.250 nan 0.000 0.475 154 K N 2.214 122.735 120.400 0.202 0.000 2.512 154 K HA 0.232 4.577 4.320 0.041 0.000 0.263 154 K C -0.736 176.035 176.600 0.285 0.000 0.966 154 K CA -1.000 55.406 56.287 0.198 0.000 0.851 154 K CB 2.012 34.645 32.500 0.223 0.000 1.395 154 K HN 0.505 nan 8.250 nan 0.000 0.440 155 R N 0.833 121.476 120.500 0.239 0.000 2.504 155 R HA 0.017 4.381 4.340 0.041 0.000 0.291 155 R C 0.176 176.692 176.300 0.359 0.000 0.974 155 R CA 0.501 56.788 56.100 0.311 0.000 1.077 155 R CB 0.260 30.726 30.300 0.278 0.000 0.926 155 R HN 0.703 nan 8.270 nan 0.000 0.407 156 A N 5.217 128.312 122.820 0.458 0.000 2.648 156 A HA 0.030 4.375 4.320 0.041 0.000 0.269 156 A C 0.197 177.792 177.584 0.019 0.000 1.392 156 A CA -0.088 52.161 52.037 0.353 0.000 1.019 156 A CB -0.133 19.101 19.000 0.390 0.000 1.009 156 A HN 0.794 nan 8.150 nan 0.000 0.565 157 Q N 0.443 120.059 119.800 -0.308 0.000 2.347 157 Q HA 0.528 4.893 4.340 0.041 0.000 0.262 157 Q C -1.504 174.277 176.000 -0.365 0.000 0.980 157 Q CA -0.683 54.650 55.803 -0.782 0.000 0.867 157 Q CB 1.098 29.155 28.738 -1.135 0.000 1.242 157 Q HN 0.422 nan 8.270 nan 0.000 0.453 158 L N 5.162 126.174 121.223 -0.351 0.000 2.275 158 L HA 0.485 4.850 4.340 0.041 0.000 0.288 158 L C -1.428 175.290 176.870 -0.253 0.000 1.046 158 L CA -0.330 54.355 54.840 -0.258 0.000 0.805 158 L CB 1.602 43.565 42.059 -0.159 0.000 1.193 158 L HN 0.424 nan 8.230 nan 0.000 0.426 159 V N 5.686 125.428 119.914 -0.287 0.000 2.495 159 V HA 0.452 4.597 4.120 0.041 0.000 0.298 159 V C -0.691 175.213 176.094 -0.317 0.000 1.031 159 V CA -0.406 61.794 62.300 -0.167 0.000 0.871 159 V CB 1.555 33.333 31.823 -0.075 0.000 0.988 159 V HN 0.499 nan 8.190 nan 0.000 0.432 160 F N 2.994 122.917 119.950 -0.045 0.000 2.388 160 F HA 0.491 5.041 4.527 0.038 0.000 0.358 160 F C 0.357 176.111 175.800 -0.077 0.000 1.122 160 F CA -0.273 57.649 58.000 -0.130 0.000 1.056 160 F CB 1.478 40.431 39.000 -0.078 0.000 1.155 160 F HN 0.449 nan 8.300 nan 0.000 0.461 161 Q N 3.574 123.367 119.800 -0.012 0.000 2.257 161 Q HA 0.521 4.886 4.340 0.041 0.000 0.255 161 Q C -1.704 174.227 176.000 -0.115 0.000 0.920 161 Q CA -0.411 55.449 55.803 0.095 0.000 0.927 161 Q CB 0.936 29.820 28.738 0.243 0.000 1.229 161 Q HN 0.543 nan 8.270 nan 0.000 0.433 162 F N 1.572 121.589 119.950 0.112 0.000 2.520 162 F HA 0.724 5.274 4.527 0.039 0.000 0.322 162 F C -0.173 175.560 175.800 -0.113 0.000 1.103 162 F CA -0.711 57.339 58.000 0.083 0.000 0.926 162 F CB 2.311 41.356 39.000 0.076 0.000 1.154 162 F HN 0.580 nan 8.300 nan 0.000 0.453 163 A N 1.786 124.497 122.820 -0.182 0.000 2.402 163 A HA 0.678 5.022 4.320 0.041 0.000 0.291 163 A C -0.297 176.820 177.584 -0.777 0.000 1.051 163 A CA -0.645 50.966 52.037 -0.709 0.000 0.716 163 A CB 0.747 18.642 19.000 -1.842 0.000 1.223 163 A HN 0.958 nan 8.150 nan 0.000 0.425 164 G N 1.022 109.152 108.800 -1.117 0.000 2.378 164 G HA2 0.460 4.445 3.960 0.041 0.000 0.255 164 G HA3 0.460 4.445 3.960 0.041 0.000 0.255 164 G C -0.205 174.428 174.900 -0.446 0.000 1.270 164 G CA -0.145 44.220 45.100 -1.225 0.000 0.876 164 G HN 0.735 nan 8.290 nan 0.000 0.521 165 Q N 1.669 121.346 119.800 -0.204 0.000 2.560 165 Q HA 0.170 4.535 4.340 0.041 0.000 0.238 165 Q C -0.095 175.933 176.000 0.047 0.000 1.079 165 Q CA -0.443 55.367 55.803 0.011 0.000 0.866 165 Q CB 0.419 29.218 28.738 0.102 0.000 1.153 165 Q HN 0.798 nan 8.270 nan 0.000 0.530 166 N N 0.174 118.907 118.700 0.053 0.000 2.716 166 N HA -0.207 4.558 4.740 0.041 0.000 0.250 166 N C -0.701 174.865 175.510 0.093 0.000 1.033 166 N CA 0.834 53.929 53.050 0.074 0.000 0.727 166 N CB -0.530 38.002 38.487 0.076 0.000 0.950 166 N HN 0.351 nan 8.380 nan 0.000 0.541 167 S N 0.353 116.114 115.700 0.102 0.000 2.585 167 S HA 0.443 4.937 4.470 0.041 0.000 0.277 167 S C 0.856 175.618 174.600 0.271 0.000 1.241 167 S CA -0.697 57.632 58.200 0.215 0.000 1.041 167 S CB 0.646 64.020 63.200 0.291 0.000 0.987 167 S HN 0.429 nan 8.310 nan 0.000 0.512 168 N N 2.913 121.777 118.700 0.273 0.000 2.234 168 N HA 0.022 4.787 4.740 0.041 0.000 0.227 168 N C -0.654 174.999 175.510 0.237 0.000 1.151 168 N CA -0.403 52.778 53.050 0.219 0.000 0.865 168 N CB -0.461 38.106 38.487 0.134 0.000 1.066 168 N HN 0.584 nan 8.380 nan 0.000 0.515 169 Y N 2.222 122.671 120.300 0.249 0.000 2.544 169 Y HA 0.202 4.776 4.550 0.040 0.000 0.330 169 Y C 0.097 175.958 175.900 -0.066 0.000 1.136 169 Y CA -0.092 58.099 58.100 0.153 0.000 1.417 169 Y CB 0.573 39.199 38.460 0.276 0.000 1.229 169 Y HN 0.032 nan 8.280 nan 0.000 0.532 170 K N 5.211 125.151 120.400 -0.767 0.000 2.502 170 K HA 0.672 5.016 4.320 0.041 0.000 0.254 170 K C -0.884 175.100 176.600 -1.027 0.000 0.947 170 K CA -0.238 55.607 56.287 -0.737 0.000 0.834 170 K CB 0.775 33.053 32.500 -0.370 0.000 1.112 170 K HN 0.976 nan 8.250 nan 0.000 0.427 171 G N 3.267 111.473 108.800 -0.990 0.000 2.313 171 G HA2 0.193 4.178 3.960 0.041 0.000 0.296 171 G HA3 0.193 4.178 3.960 0.041 0.000 0.296 171 G C -3.324 171.340 174.900 -0.393 0.000 1.356 171 G CA -0.891 43.794 45.100 -0.691 0.000 0.833 171 G HN 0.361 nan 8.290 nan 0.000 0.552 172 P HA 0.565 nan 4.420 nan 0.000 0.278 172 P C -0.631 176.493 177.300 -0.293 0.000 1.238 172 P CA -0.220 62.652 63.100 -0.380 0.000 0.794 172 P CB 1.493 32.870 31.700 -0.538 0.000 0.955 173 I N 2.865 123.141 120.570 -0.490 0.000 2.436 173 I HA 0.307 4.501 4.170 0.041 0.000 0.289 173 I C -0.344 175.486 176.117 -0.479 0.000 1.010 173 I CA -0.984 60.079 61.300 -0.395 0.000 1.098 173 I CB 1.297 38.986 38.000 -0.517 0.000 1.266 173 I HN 0.259 nan 8.210 nan 0.000 0.434 174 Y N 5.928 126.190 120.300 -0.063 0.000 2.342 174 Y HA 0.538 5.115 4.550 0.044 0.000 0.334 174 Y C -0.248 175.656 175.900 0.006 0.000 1.067 174 Y CA -0.799 57.247 58.100 -0.090 0.000 1.128 174 Y CB 1.438 39.832 38.460 -0.109 0.000 1.200 174 Y HN 0.364 nan 8.280 nan 0.000 0.464 175 L N 3.538 124.748 121.223 -0.022 0.000 2.329 175 L HA 0.647 5.012 4.340 0.041 0.000 0.279 175 L C -1.092 175.802 176.870 0.041 0.000 1.014 175 L CA -0.139 54.683 54.840 -0.030 0.000 0.814 175 L CB 1.346 43.218 42.059 -0.310 0.000 1.257 175 L HN 0.707 nan 8.230 nan 0.000 0.424 176 D N 1.904 122.460 120.400 0.261 0.000 2.599 176 D HA 0.335 5.000 4.640 0.041 0.000 0.252 176 D C -0.890 175.591 176.300 0.302 0.000 1.232 176 D CA -0.130 54.083 54.000 0.356 0.000 0.819 176 D CB 1.425 42.387 40.800 0.271 0.000 1.401 176 D HN 0.508 nan 8.370 nan 0.000 0.429 177 N N 0.178 119.013 118.700 0.224 0.000 2.714 177 N HA -0.129 4.636 4.740 0.041 0.000 0.253 177 N C -0.783 174.832 175.510 0.175 0.000 1.024 177 N CA 0.477 53.609 53.050 0.137 0.000 0.726 177 N CB -1.213 37.337 38.487 0.104 0.000 0.908 177 N HN 0.177 nan 8.380 nan 0.000 0.542 178 V N 1.234 121.259 119.914 0.186 0.000 2.427 178 V HA 0.183 4.328 4.120 0.041 0.000 0.268 178 V C 1.007 177.216 176.094 0.192 0.000 1.046 178 V CA 0.029 62.495 62.300 0.278 0.000 0.970 178 V CB 0.730 32.770 31.823 0.361 0.000 1.001 178 V HN 0.130 nan 8.190 nan 0.000 0.476 179 R N 5.558 126.183 120.500 0.207 0.000 2.480 179 R HA 0.580 4.945 4.340 0.041 0.000 0.306 179 R C -1.306 175.101 176.300 0.178 0.000 0.958 179 R CA -0.855 55.339 56.100 0.157 0.000 0.861 179 R CB 2.201 32.585 30.300 0.140 0.000 1.171 179 R HN 0.457 nan 8.270 nan 0.000 0.445 180 I N 3.896 124.557 120.570 0.153 0.000 2.297 180 I HA 0.358 4.553 4.170 0.041 0.000 0.291 180 I C 0.306 176.640 176.117 0.362 0.000 1.033 180 I CA -0.371 61.044 61.300 0.191 0.000 1.253 180 I CB 0.693 38.689 38.000 -0.007 0.000 1.396 180 I HN 0.456 nan 8.210 nan 0.000 0.476 181 R N 7.723 128.461 120.500 0.395 0.000 2.637 181 R HA 0.413 4.777 4.340 0.041 0.000 0.291 181 R C -1.726 174.746 176.300 0.287 0.000 0.963 181 R CA -1.506 54.786 56.100 0.319 0.000 0.901 181 R CB 2.149 32.562 30.300 0.189 0.000 1.160 181 R HN 0.279 nan 8.270 nan 0.000 0.457 182 P HA -0.044 nan 4.420 nan 0.000 0.229 182 P C -0.521 176.794 177.300 0.025 0.000 1.160 182 P CA 0.766 63.843 63.100 -0.038 0.000 0.777 182 P CB 0.404 32.025 31.700 -0.133 0.000 0.814 183 E N 0.789 121.023 120.200 0.057 0.000 2.383 183 E HA 0.103 4.478 4.350 0.041 0.000 0.264 183 E C 0.319 176.957 176.600 0.064 0.000 1.050 183 E CA -0.119 56.311 56.400 0.050 0.000 0.896 183 E CB -0.005 29.725 29.700 0.050 0.000 0.982 183 E HN 0.064 nan 8.360 nan 0.000 0.424 184 D N 0.770 121.199 120.400 0.048 0.000 2.368 184 D HA 0.142 4.807 4.640 0.041 0.000 0.240 184 D C 0.141 176.467 176.300 0.043 0.000 1.169 184 D CA -0.006 54.023 54.000 0.049 0.000 0.906 184 D CB 0.809 41.630 40.800 0.036 0.000 1.187 184 D HN 0.484 nan 8.370 nan 0.000 0.435 185 A N 0.000 122.847 122.820 0.046 0.000 2.254 185 A HA 0.000 4.345 4.320 0.041 0.000 0.244 185 A CA 0.000 52.052 52.037 0.025 0.000 0.836 185 A CB 0.000 19.029 19.000 0.049 0.000 0.831 185 A HN 0.000 nan 8.150 nan 0.000 0.486