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 3nn2_1_E DATA FIRST_RESID 0 DATA SEQUENCE MADREKLLTE SGVYGTFATF QMDHDWWDLP GESRVISVAE VKGLVEQWSG DATA SEQUENCE KILVESYLLR GLSDHADLMF RVHARTLSDT QQFLSAFMGT RLGRHLTSGG DATA SEQUENCE LLHGVSKKPT YVAGFPESMK TELQVNGESG SRPYAIVIPI KKDAEWWALD DATA SEQUENCE QEARTALMQE HTQAALPYLK TVKRKLYHST GLDDVDFITY FETERLEDFH DATA SEQUENCE NLVRALQQVK EFRHNRRFGH PTLLGTMSPL DEILEKFAQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.011 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 1 A N 1.069 123.883 122.820 -0.009 0.000 2.015 1 A HA -0.122 4.196 4.320 -0.002 0.000 0.219 1 A C 1.460 179.036 177.584 -0.013 0.000 1.163 1 A CA 2.430 54.461 52.037 -0.010 0.000 0.646 1 A CB -0.346 18.649 19.000 -0.007 0.000 0.806 1 A HN 0.886 nan 8.150 nan 0.000 0.448 2 D N -0.113 120.279 120.400 -0.012 0.000 2.097 2 D HA -0.199 4.439 4.640 -0.002 0.000 0.197 2 D C 2.099 178.386 176.300 -0.021 0.000 0.984 2 D CA 1.504 55.496 54.000 -0.013 0.000 0.826 2 D CB -0.263 40.531 40.800 -0.010 0.000 0.973 2 D HN 0.487 nan 8.370 nan 0.000 0.460 3 R N 0.170 120.655 120.500 -0.025 0.000 2.091 3 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 3 R C 2.107 178.375 176.300 -0.054 0.000 1.136 3 R CA 1.805 57.882 56.100 -0.038 0.000 0.959 3 R CB -0.248 30.033 30.300 -0.031 0.000 0.856 3 R HN 0.038 nan 8.270 nan 0.000 0.437 4 E N 0.358 120.535 120.200 -0.039 0.000 2.107 4 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 4 E C 1.659 178.231 176.600 -0.047 0.000 0.982 4 E CA 1.402 57.778 56.400 -0.040 0.000 0.809 4 E CB 0.170 29.858 29.700 -0.021 0.000 0.756 4 E HN 0.332 nan 8.360 nan 0.000 0.459 5 K N -0.175 120.204 120.400 -0.035 0.000 2.063 5 K HA -0.113 4.205 4.320 -0.002 0.000 0.208 5 K C 2.120 178.694 176.600 -0.043 0.000 1.048 5 K CA 1.358 57.627 56.287 -0.030 0.000 0.928 5 K CB -0.199 32.292 32.500 -0.016 0.000 0.713 5 K HN 0.162 nan 8.250 nan 0.000 0.442 6 L N 0.713 121.903 121.223 -0.055 0.000 2.083 6 L HA -0.165 4.173 4.340 -0.002 0.000 0.209 6 L C 2.118 178.864 176.870 -0.207 0.000 1.083 6 L CA 0.953 55.750 54.840 -0.072 0.000 0.752 6 L CB -0.233 41.801 42.059 -0.042 0.000 0.899 6 L HN 0.187 nan 8.230 nan 0.000 0.433 7 L N -0.917 120.156 121.223 -0.251 0.000 2.478 7 L HA -0.081 4.258 4.340 -0.002 0.000 0.223 7 L C 2.178 178.956 176.870 -0.155 0.000 1.140 7 L CA 1.329 55.976 54.840 -0.321 0.000 0.842 7 L CB -0.405 41.525 42.059 -0.214 0.000 0.953 7 L HN 0.472 nan 8.230 nan 0.000 0.452 8 T N -5.947 108.552 114.554 -0.093 0.000 2.989 8 T HA 0.147 4.495 4.350 -0.002 0.000 0.250 8 T C 0.729 175.407 174.700 -0.037 0.000 0.981 8 T CA -0.430 61.640 62.100 -0.049 0.000 0.980 8 T CB 0.214 69.064 68.868 -0.029 0.000 1.133 8 T HN 0.068 nan 8.240 nan 0.000 0.489 9 E N 2.826 123.005 120.200 -0.034 0.000 2.392 9 E HA 0.406 4.754 4.350 -0.002 0.000 0.259 9 E C 0.083 176.667 176.600 -0.027 0.000 1.108 9 E CA -0.289 56.096 56.400 -0.025 0.000 0.916 9 E CB 0.835 30.525 29.700 -0.017 0.000 0.989 9 E HN 0.577 nan 8.360 nan 0.000 0.432 10 S N 0.312 115.991 115.700 -0.035 0.000 2.617 10 S HA 0.448 4.916 4.470 -0.002 0.000 0.269 10 S C 1.091 175.654 174.600 -0.062 0.000 1.292 10 S CA -0.192 57.976 58.200 -0.053 0.000 1.010 10 S CB 1.293 64.457 63.200 -0.061 0.000 0.944 10 S HN 0.872 nan 8.310 nan 0.000 0.536 11 G N -0.350 108.387 108.800 -0.105 0.000 2.184 11 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.264 11 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.264 11 G C 0.005 174.791 174.900 -0.191 0.000 0.975 11 G CA 0.085 45.094 45.100 -0.151 0.000 0.642 11 G HN 1.126 nan 8.290 nan 0.000 0.536 12 V N 1.098 120.950 119.914 -0.103 0.000 2.498 12 V HA 0.498 4.617 4.120 -0.002 0.000 0.279 12 V C 0.375 176.462 176.094 -0.011 0.000 1.048 12 V CA -0.823 61.482 62.300 0.008 0.000 0.967 12 V CB 0.834 32.722 31.823 0.108 0.000 0.988 12 V HN 0.229 nan 8.190 nan 0.000 0.473 13 Y N 2.465 122.845 120.300 0.134 0.000 2.335 13 Y HA 0.539 5.088 4.550 -0.002 0.000 0.331 13 Y C 0.971 176.910 175.900 0.064 0.000 1.094 13 Y CA -0.003 58.167 58.100 0.117 0.000 1.253 13 Y CB 1.070 39.555 38.460 0.041 0.000 1.203 13 Y HN 0.696 nan 8.280 nan 0.000 0.508 14 G N 2.049 110.940 108.800 0.152 0.000 2.368 14 G HA2 0.522 4.480 3.960 -0.002 0.000 0.320 14 G HA3 0.522 4.480 3.960 -0.002 0.000 0.320 14 G C -0.857 173.840 174.900 -0.337 0.000 1.158 14 G CA -0.530 44.340 45.100 -0.382 0.000 0.912 14 G HN 0.497 nan 8.290 nan 0.000 0.456 15 T N 1.643 115.920 114.554 -0.462 0.000 2.841 15 T HA 0.515 4.864 4.350 -0.002 0.000 0.283 15 T C -1.150 173.218 174.700 -0.554 0.000 1.000 15 T CA -0.124 61.834 62.100 -0.238 0.000 0.977 15 T CB 1.039 69.930 68.868 0.039 0.000 0.979 15 T HN 0.272 nan 8.240 nan 0.000 0.446 16 F N 2.045 121.831 119.950 -0.275 0.000 2.403 16 F HA 0.646 5.171 4.527 -0.003 0.000 0.355 16 F C 0.322 175.996 175.800 -0.211 0.000 1.119 16 F CA -0.958 56.901 58.000 -0.236 0.000 1.007 16 F CB 1.233 40.072 39.000 -0.269 0.000 1.194 16 F HN 0.624 nan 8.300 nan 0.000 0.443 17 A N 2.544 125.348 122.820 -0.027 0.000 2.291 17 A HA 0.756 5.075 4.320 -0.002 0.000 0.311 17 A C -0.366 177.034 177.584 -0.307 0.000 1.224 17 A CA -0.505 51.435 52.037 -0.162 0.000 0.821 17 A CB 0.670 19.696 19.000 0.043 0.000 1.172 17 A HN 0.571 nan 8.150 nan 0.000 0.494 18 T N 2.322 116.567 114.554 -0.514 0.000 2.859 18 T HA 0.719 5.068 4.350 -0.002 0.000 0.281 18 T C -0.970 173.292 174.700 -0.730 0.000 1.005 18 T CA 0.160 62.024 62.100 -0.393 0.000 1.025 18 T CB 0.372 69.126 68.868 -0.189 0.000 0.977 18 T HN 0.373 nan 8.240 nan 0.000 0.458 19 F N 1.156 121.081 119.950 -0.042 0.000 2.588 19 F HA 0.543 5.069 4.527 -0.002 0.000 0.310 19 F C 0.148 175.932 175.800 -0.027 0.000 1.082 19 F CA -1.031 56.949 58.000 -0.034 0.000 0.929 19 F CB 2.203 41.178 39.000 -0.042 0.000 1.254 19 F HN 0.312 nan 8.300 nan 0.000 0.455 20 Q N 2.305 122.200 119.800 0.158 0.000 2.353 20 Q HA 0.569 4.908 4.340 -0.002 0.000 0.268 20 Q C -1.215 174.806 176.000 0.035 0.000 1.045 20 Q CA -1.274 54.594 55.803 0.108 0.000 0.811 20 Q CB 2.378 31.196 28.738 0.133 0.000 1.305 20 Q HN 0.732 nan 8.270 nan 0.000 0.447 21 M N 3.321 122.891 119.600 -0.049 0.000 2.217 21 M HA 0.180 4.659 4.480 -0.002 0.000 0.354 21 M C -0.883 175.428 176.300 0.018 0.000 1.225 21 M CA 0.135 55.303 55.300 -0.219 0.000 1.137 21 M CB 0.559 32.829 32.600 -0.550 0.000 1.576 21 M HN 0.502 nan 8.290 nan 0.000 0.461 22 D N 3.182 123.602 120.400 0.033 0.000 2.443 22 D HA -0.063 4.576 4.640 -0.002 0.000 0.234 22 D C 1.134 177.645 176.300 0.351 0.000 1.172 22 D CA 0.423 54.548 54.000 0.208 0.000 0.878 22 D CB 0.340 41.276 40.800 0.227 0.000 1.204 22 D HN 0.681 nan 8.370 nan 0.000 0.453 23 H N 0.562 119.780 119.070 0.247 0.000 2.326 23 H HA -0.124 4.431 4.556 -0.002 0.000 0.301 23 H C 1.200 176.740 175.328 0.353 0.000 1.081 23 H CA 1.195 57.453 56.048 0.350 0.000 1.334 23 H CB 0.367 30.270 29.762 0.235 0.000 1.385 23 H HN 0.498 nan 8.280 nan 0.000 0.504 24 D N 0.754 121.375 120.400 0.367 0.000 2.392 24 D HA -0.183 4.456 4.640 -0.002 0.000 0.228 24 D C 1.880 178.265 176.300 0.141 0.000 1.003 24 D CA 0.165 54.311 54.000 0.243 0.000 0.917 24 D CB -0.998 39.919 40.800 0.194 0.000 0.890 24 D HN 0.566 nan 8.370 nan 0.000 0.532 25 W N 0.749 121.948 121.300 -0.169 0.000 2.374 25 W HA -0.180 4.479 4.660 -0.002 0.000 0.288 25 W C 0.654 176.899 176.519 -0.457 0.000 1.218 25 W CA 0.614 57.623 57.345 -0.561 0.000 1.245 25 W CB -0.497 28.498 29.460 -0.775 0.000 1.126 25 W HN 0.055 nan 8.180 nan 0.000 0.545 26 W N 0.957 122.257 121.300 -0.000 0.000 2.576 26 W HA -0.038 4.620 4.660 -0.003 0.000 0.270 26 W C 2.074 178.533 176.519 -0.099 0.000 1.255 26 W CA 0.586 57.879 57.345 -0.087 0.000 1.314 26 W CB -0.888 28.598 29.460 0.043 0.000 1.101 26 W HN -0.245 nan 8.180 nan 0.000 0.595 27 D N 0.953 121.439 120.400 0.144 0.000 2.311 27 D HA -0.082 4.557 4.640 -0.002 0.000 0.212 27 D C 0.819 177.103 176.300 -0.027 0.000 0.972 27 D CA 0.950 54.990 54.000 0.066 0.000 0.887 27 D CB -0.293 40.555 40.800 0.079 0.000 0.915 27 D HN 0.132 nan 8.370 nan 0.000 0.497 28 L N 1.862 123.001 121.223 -0.140 0.000 2.436 28 L HA 0.192 4.530 4.340 -0.002 0.000 0.265 28 L C -1.861 174.893 176.870 -0.193 0.000 1.168 28 L CA -1.698 53.014 54.840 -0.213 0.000 0.815 28 L CB 0.069 41.879 42.059 -0.415 0.000 1.109 28 L HN -0.173 nan 8.230 nan 0.000 0.462 29 P HA 0.024 nan 4.420 nan 0.000 0.271 29 P C 0.562 177.769 177.300 -0.155 0.000 1.218 29 P CA -0.218 62.813 63.100 -0.115 0.000 0.780 29 P CB 0.831 32.483 31.700 -0.081 0.000 0.901 30 G N 2.772 111.513 108.800 -0.099 0.000 2.476 30 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 30 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 30 G C 1.239 176.080 174.900 -0.098 0.000 1.164 30 G CA 0.595 45.641 45.100 -0.090 0.000 0.768 30 G HN 0.648 nan 8.290 nan 0.000 0.560 31 E N 1.051 121.207 120.200 -0.073 0.000 2.077 31 E HA -0.111 4.237 4.350 -0.002 0.000 0.193 31 E C 2.534 179.086 176.600 -0.081 0.000 0.989 31 E CA 1.354 57.720 56.400 -0.057 0.000 0.800 31 E CB -0.921 28.756 29.700 -0.038 0.000 0.746 31 E HN 0.334 nan 8.360 nan 0.000 0.452 32 S N 1.428 117.058 115.700 -0.118 0.000 2.359 32 S HA -0.167 4.302 4.470 -0.002 0.000 0.222 32 S C 2.001 176.484 174.600 -0.195 0.000 1.038 32 S CA 1.712 59.825 58.200 -0.144 0.000 1.051 32 S CB -0.299 62.793 63.200 -0.181 0.000 0.944 32 S HN 0.307 nan 8.310 nan 0.000 0.433 33 R N 0.329 120.619 120.500 -0.349 0.000 2.152 33 R HA -0.046 4.292 4.340 -0.002 0.000 0.232 33 R C 2.168 178.411 176.300 -0.095 0.000 1.117 33 R CA 0.949 56.772 56.100 -0.461 0.000 0.981 33 R CB -0.577 29.260 30.300 -0.772 0.000 0.870 33 R HN 0.256 nan 8.270 nan 0.000 0.451 34 V N 1.410 121.288 119.914 -0.060 0.000 2.255 34 V HA -0.294 3.824 4.120 -0.002 0.000 0.247 34 V C 2.883 179.001 176.094 0.041 0.000 1.051 34 V CA 2.292 64.601 62.300 0.015 0.000 1.018 34 V CB -0.758 31.066 31.823 0.003 0.000 0.641 34 V HN 0.437 nan 8.190 nan 0.000 0.445 35 I N -0.809 119.773 120.570 0.020 0.000 2.286 35 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 35 I C 2.548 178.704 176.117 0.064 0.000 1.115 35 I CA 2.475 63.795 61.300 0.035 0.000 1.392 35 I CB -1.372 36.638 38.000 0.017 0.000 1.065 35 I HN 0.429 nan 8.210 nan 0.000 0.418 36 S N -0.011 115.740 115.700 0.084 0.000 2.400 36 S HA -0.154 4.315 4.470 -0.002 0.000 0.232 36 S C 2.153 176.844 174.600 0.151 0.000 1.025 36 S CA 1.493 59.776 58.200 0.139 0.000 0.993 36 S CB -0.434 62.918 63.200 0.254 0.000 0.808 36 S HN 0.636 nan 8.310 nan 0.000 0.478 37 V N 1.521 121.538 119.914 0.172 0.000 2.548 37 V HA -0.076 4.043 4.120 -0.002 0.000 0.249 37 V C 2.481 178.657 176.094 0.138 0.000 1.055 37 V CA 1.386 63.789 62.300 0.171 0.000 1.065 37 V CB -0.856 31.087 31.823 0.199 0.000 0.681 37 V HN 0.537 nan 8.190 nan 0.000 0.462 38 A N 0.216 123.102 122.820 0.110 0.000 2.015 38 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 38 A C 2.099 179.740 177.584 0.094 0.000 1.163 38 A CA 1.453 53.546 52.037 0.093 0.000 0.646 38 A CB -0.270 18.773 19.000 0.071 0.000 0.806 38 A HN 0.693 nan 8.150 nan 0.000 0.448 39 E N 0.132 120.387 120.200 0.092 0.000 2.152 39 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 39 E C 1.862 178.535 176.600 0.121 0.000 0.983 39 E CA 1.245 57.698 56.400 0.088 0.000 0.818 39 E CB -0.567 29.171 29.700 0.063 0.000 0.758 39 E HN 0.390 nan 8.360 nan 0.000 0.467 40 V N 2.177 122.181 119.914 0.150 0.000 2.295 40 V HA -0.216 3.902 4.120 -0.002 0.000 0.246 40 V C 2.505 178.730 176.094 0.218 0.000 1.049 40 V CA 1.589 64.028 62.300 0.231 0.000 1.024 40 V CB -0.504 31.504 31.823 0.309 0.000 0.648 40 V HN 0.173 nan 8.190 nan 0.000 0.447 41 K N 0.355 120.856 120.400 0.168 0.000 2.032 41 K HA -0.181 4.137 4.320 -0.002 0.000 0.209 41 K C 2.221 178.893 176.600 0.121 0.000 1.048 41 K CA 1.778 58.145 56.287 0.133 0.000 0.927 41 K CB -0.869 31.694 32.500 0.105 0.000 0.712 41 K HN 0.540 nan 8.250 nan 0.000 0.441 42 G N 1.560 110.428 108.800 0.115 0.000 2.440 42 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 42 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 42 G C 1.534 176.518 174.900 0.140 0.000 1.154 42 G CA 0.721 45.882 45.100 0.102 0.000 0.767 42 G HN 0.270 nan 8.290 nan 0.000 0.552 43 L N 0.794 122.136 121.223 0.198 0.000 2.017 43 L HA -0.044 4.294 4.340 -0.002 0.000 0.208 43 L C 2.974 180.078 176.870 0.391 0.000 1.073 43 L CA 1.498 56.527 54.840 0.314 0.000 0.745 43 L CB -0.556 41.708 42.059 0.341 0.000 0.894 43 L HN 0.089 nan 8.230 nan 0.000 0.432 44 V N -0.430 119.654 119.914 0.284 0.000 2.392 44 V HA -0.305 3.814 4.120 -0.002 0.000 0.249 44 V C 2.499 178.641 176.094 0.081 0.000 1.059 44 V CA 2.037 64.410 62.300 0.121 0.000 1.051 44 V CB -0.675 31.148 31.823 -0.000 0.000 0.658 44 V HN 0.505 nan 8.190 nan 0.000 0.455 45 E N -0.330 119.922 120.200 0.086 0.000 2.072 45 E HA -0.251 4.098 4.350 -0.002 0.000 0.191 45 E C 2.346 178.967 176.600 0.036 0.000 0.985 45 E CA 1.160 57.587 56.400 0.046 0.000 0.801 45 E CB -0.161 29.561 29.700 0.038 0.000 0.750 45 E HN 0.659 nan 8.360 nan 0.000 0.452 46 Q N -0.904 118.932 119.800 0.061 0.000 2.234 46 Q HA -0.180 4.159 4.340 -0.002 0.000 0.206 46 Q C 1.140 177.035 176.000 -0.175 0.000 0.980 46 Q CA 1.265 57.039 55.803 -0.048 0.000 0.869 46 Q CB -0.082 28.637 28.738 -0.031 0.000 0.912 46 Q HN 0.420 nan 8.270 nan 0.000 0.436 47 W N -0.517 120.765 121.300 -0.030 0.000 3.278 47 W HA 0.066 4.724 4.660 -0.002 0.000 0.308 47 W C 2.217 178.661 176.519 -0.124 0.000 1.253 47 W CA 0.521 57.817 57.345 -0.081 0.000 1.759 47 W CB 0.226 29.598 29.460 -0.148 0.000 1.093 47 W HN 0.114 nan 8.180 nan 0.000 0.648 48 S N -0.557 115.169 115.700 0.044 0.000 2.420 48 S HA -0.180 4.288 4.470 -0.002 0.000 0.237 48 S C 2.030 176.627 174.600 -0.005 0.000 1.023 48 S CA 1.608 59.806 58.200 -0.003 0.000 0.991 48 S CB -0.929 62.262 63.200 -0.015 0.000 0.792 48 S HN 0.260 nan 8.310 nan 0.000 0.488 49 G N 1.351 110.139 108.800 -0.019 0.000 2.403 49 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.216 49 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.216 49 G C 1.686 176.590 174.900 0.007 0.000 1.154 49 G CA 0.484 45.569 45.100 -0.026 0.000 0.784 49 G HN 0.453 nan 8.290 nan 0.000 0.538 50 K N -0.246 120.188 120.400 0.056 0.000 2.214 50 K HA 0.276 4.594 4.320 -0.002 0.000 0.201 50 K C 1.189 177.859 176.600 0.117 0.000 1.049 50 K CA 0.251 56.608 56.287 0.117 0.000 0.978 50 K CB 0.344 32.993 32.500 0.249 0.000 0.842 50 K HN 0.560 nan 8.250 nan 0.000 0.474 51 I N -1.885 118.748 120.570 0.105 0.000 3.042 51 I HA 0.459 4.628 4.170 -0.002 0.000 0.310 51 I C -1.273 174.809 176.117 -0.059 0.000 1.117 51 I CA -1.430 59.877 61.300 0.011 0.000 1.003 51 I CB 1.956 39.911 38.000 -0.076 0.000 1.228 51 I HN -0.266 nan 8.210 nan 0.000 0.443 52 L N 4.168 125.353 121.223 -0.063 0.000 2.313 52 L HA 0.658 4.997 4.340 -0.002 0.000 0.283 52 L C -1.062 175.718 176.870 -0.151 0.000 1.013 52 L CA -0.383 54.413 54.840 -0.073 0.000 0.816 52 L CB 1.611 43.672 42.059 0.004 0.000 1.236 52 L HN 0.507 nan 8.230 nan 0.000 0.419 53 V N 4.862 124.636 119.914 -0.233 0.000 2.409 53 V HA 0.533 4.652 4.120 -0.002 0.000 0.291 53 V C -0.329 175.682 176.094 -0.138 0.000 1.020 53 V CA -0.651 61.459 62.300 -0.317 0.000 0.848 53 V CB 1.516 32.956 31.823 -0.640 0.000 0.990 53 V HN 0.771 nan 8.190 nan 0.000 0.430 54 E N 2.136 122.328 120.200 -0.013 0.000 2.227 54 E HA 0.678 5.027 4.350 -0.002 0.000 0.268 54 E C -1.002 175.692 176.600 0.157 0.000 0.907 54 E CA -0.550 55.864 56.400 0.024 0.000 0.786 54 E CB 2.319 32.040 29.700 0.035 0.000 1.191 54 E HN 0.632 nan 8.360 nan 0.000 0.411 55 S N 1.302 116.991 115.700 -0.019 0.000 2.532 55 S HA 0.589 5.057 4.470 -0.002 0.000 0.301 55 S C -1.404 173.055 174.600 -0.236 0.000 1.083 55 S CA -0.646 57.631 58.200 0.127 0.000 1.025 55 S CB 0.562 63.884 63.200 0.204 0.000 1.056 55 S HN 0.323 nan 8.310 nan 0.000 0.494 56 Y N 0.852 121.218 120.300 0.111 0.000 2.457 56 Y HA 0.494 5.043 4.550 -0.003 0.000 0.343 56 Y C -0.614 175.330 175.900 0.074 0.000 0.994 56 Y CA -0.984 57.177 58.100 0.101 0.000 1.031 56 Y CB 1.092 39.632 38.460 0.134 0.000 1.246 56 Y HN 0.483 nan 8.280 nan 0.000 0.449 57 L N 3.684 125.024 121.223 0.195 0.000 2.278 57 L HA 0.321 4.660 4.340 -0.002 0.000 0.287 57 L C -0.323 176.642 176.870 0.159 0.000 1.072 57 L CA 0.221 55.148 54.840 0.145 0.000 0.819 57 L CB 0.488 42.599 42.059 0.087 0.000 1.176 57 L HN 0.797 nan 8.230 nan 0.000 0.435 58 L N 3.540 124.853 121.223 0.149 0.000 2.470 58 L HA 0.305 4.644 4.340 -0.002 0.000 0.219 58 L C 1.061 177.994 176.870 0.105 0.000 1.071 58 L CA 0.347 55.261 54.840 0.123 0.000 0.850 58 L CB -0.486 41.637 42.059 0.108 0.000 1.040 58 L HN 0.600 nan 8.230 nan 0.000 0.475 59 R N 0.342 120.913 120.500 0.119 0.000 2.485 59 R HA 0.193 4.531 4.340 -0.002 0.000 0.304 59 R C 1.153 177.493 176.300 0.066 0.000 0.934 59 R CA 1.143 57.307 56.100 0.106 0.000 1.102 59 R CB -0.193 30.184 30.300 0.129 0.000 0.906 59 R HN 0.402 nan 8.270 nan 0.000 0.407 60 G N 3.193 112.021 108.800 0.046 0.000 2.179 60 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.260 60 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.260 60 G C 0.360 175.280 174.900 0.033 0.000 0.977 60 G CA 0.388 45.505 45.100 0.027 0.000 0.641 60 G HN 0.576 nan 8.290 nan 0.000 0.533 61 L N -0.632 120.618 121.223 0.046 0.000 2.713 61 L HA 0.314 4.652 4.340 -0.002 0.000 0.223 61 L C 0.930 177.819 176.870 0.032 0.000 1.040 61 L CA 0.627 55.495 54.840 0.047 0.000 0.894 61 L CB 0.441 42.549 42.059 0.082 0.000 1.361 61 L HN 0.157 nan 8.230 nan 0.000 0.490 62 S N 0.286 116.009 115.700 0.038 0.000 2.451 62 S HA 0.228 4.696 4.470 -0.002 0.000 0.301 62 S C -0.694 173.916 174.600 0.017 0.000 1.116 62 S CA -0.568 57.649 58.200 0.028 0.000 1.093 62 S CB 1.922 65.144 63.200 0.036 0.000 1.017 62 S HN 0.052 nan 8.310 nan 0.000 0.482 63 D N 0.916 121.317 120.400 0.002 0.000 2.455 63 D HA 0.077 4.715 4.640 -0.002 0.000 0.241 63 D C 0.234 176.542 176.300 0.013 0.000 1.138 63 D CA 0.795 54.754 54.000 -0.068 0.000 0.877 63 D CB 0.064 40.843 40.800 -0.035 0.000 1.187 63 D HN 0.741 nan 8.370 nan 0.000 0.451 64 H N 0.027 119.131 119.070 0.055 0.000 2.776 64 H HA -0.117 4.437 4.556 -0.003 0.000 0.300 64 H C -0.678 174.684 175.328 0.058 0.000 1.161 64 H CA 0.897 56.983 56.048 0.063 0.000 1.147 64 H CB -1.419 28.372 29.762 0.049 0.000 1.366 64 H HN 0.400 nan 8.280 nan 0.000 0.397 65 A N -0.239 122.656 122.820 0.126 0.000 2.459 65 A HA 0.472 4.790 4.320 -0.002 0.000 0.296 65 A C 0.109 177.767 177.584 0.123 0.000 1.039 65 A CA -0.563 51.539 52.037 0.109 0.000 0.698 65 A CB 1.485 20.529 19.000 0.074 0.000 1.261 65 A HN 0.155 nan 8.150 nan 0.000 0.405 66 D N 0.484 120.975 120.400 0.152 0.000 2.431 66 D HA 0.183 4.821 4.640 -0.002 0.000 0.235 66 D C -0.086 176.335 176.300 0.201 0.000 0.980 66 D CA 0.978 55.108 54.000 0.215 0.000 0.912 66 D CB 0.621 41.607 40.800 0.310 0.000 1.056 66 D HN 0.416 nan 8.370 nan 0.000 0.494 67 L N 0.372 121.686 121.223 0.153 0.000 2.422 67 L HA 0.505 4.844 4.340 -0.002 0.000 0.264 67 L C -1.579 175.325 176.870 0.056 0.000 0.984 67 L CA -0.486 54.410 54.840 0.094 0.000 0.819 67 L CB 2.573 44.640 42.059 0.014 0.000 1.330 67 L HN -0.215 nan 8.230 nan 0.000 0.410 68 M N 3.635 123.265 119.600 0.051 0.000 2.395 68 M HA 0.572 5.051 4.480 -0.002 0.000 0.307 68 M C -1.746 174.613 176.300 0.098 0.000 1.091 68 M CA -0.447 54.883 55.300 0.049 0.000 0.919 68 M CB 1.593 34.235 32.600 0.069 0.000 1.662 68 M HN 0.546 nan 8.290 nan 0.000 0.440 69 F N 2.923 122.986 119.950 0.188 0.000 2.421 69 F HA 0.544 5.070 4.527 -0.003 0.000 0.337 69 F C 0.181 175.958 175.800 -0.040 0.000 1.105 69 F CA -0.671 57.401 58.000 0.120 0.000 1.049 69 F CB 1.184 40.213 39.000 0.049 0.000 1.139 69 F HN 0.486 nan 8.300 nan 0.000 0.479 70 R N 2.671 123.272 120.500 0.167 0.000 2.295 70 R HA 0.709 5.048 4.340 -0.002 0.000 0.324 70 R C -1.878 174.241 176.300 -0.303 0.000 0.968 70 R CA -0.372 55.503 56.100 -0.375 0.000 0.837 70 R CB 0.989 31.021 30.300 -0.446 0.000 1.133 70 R HN 0.543 nan 8.270 nan 0.000 0.450 71 V N 4.561 124.187 119.914 -0.479 0.000 2.495 71 V HA 0.342 4.460 4.120 -0.002 0.000 0.298 71 V C -0.851 174.961 176.094 -0.471 0.000 1.031 71 V CA -0.890 61.199 62.300 -0.351 0.000 0.871 71 V CB 1.611 33.288 31.823 -0.243 0.000 0.988 71 V HN 0.825 nan 8.190 nan 0.000 0.432 72 H N 2.283 121.265 119.070 -0.146 0.000 2.469 72 H HA 0.879 5.434 4.556 -0.002 0.000 0.342 72 H C 0.018 175.333 175.328 -0.022 0.000 1.115 72 H CA 0.100 56.117 56.048 -0.051 0.000 1.204 72 H CB 1.890 31.641 29.762 -0.018 0.000 1.492 72 H HN 0.987 nan 8.280 nan 0.000 0.499 73 A N 1.935 124.846 122.820 0.150 0.000 2.594 73 A HA 0.409 4.728 4.320 -0.002 0.000 0.295 73 A C 0.253 177.961 177.584 0.207 0.000 1.071 73 A CA -0.909 51.204 52.037 0.127 0.000 0.685 73 A CB 1.453 20.488 19.000 0.057 0.000 1.285 73 A HN 0.853 nan 8.150 nan 0.000 0.405 74 R N -0.177 120.425 120.500 0.171 0.000 2.240 74 R HA 0.112 4.450 4.340 -0.002 0.000 0.203 74 R C -0.397 176.045 176.300 0.237 0.000 1.011 74 R CA 1.195 57.419 56.100 0.208 0.000 1.007 74 R CB 0.188 30.563 30.300 0.125 0.000 0.911 74 R HN 0.667 nan 8.270 nan 0.000 0.468 75 T N 0.245 114.867 114.554 0.113 0.000 2.879 75 T HA 0.259 4.608 4.350 -0.002 0.000 0.290 75 T C 0.825 175.436 174.700 -0.148 0.000 0.993 75 T CA -0.589 61.493 62.100 -0.030 0.000 0.975 75 T CB 2.449 71.317 68.868 0.000 0.000 0.981 75 T HN -0.036 nan 8.240 nan 0.000 0.439 76 L N 1.442 122.422 121.223 -0.406 0.000 2.275 76 L HA -0.086 4.253 4.340 -0.002 0.000 0.215 76 L C 2.479 179.212 176.870 -0.229 0.000 1.119 76 L CA 0.888 55.498 54.840 -0.383 0.000 0.790 76 L CB -0.275 41.420 42.059 -0.607 0.000 0.919 76 L HN 0.673 nan 8.230 nan 0.000 0.443 77 S N -0.107 115.492 115.700 -0.167 0.000 2.374 77 S HA -0.220 4.248 4.470 -0.002 0.000 0.227 77 S C 1.422 176.000 174.600 -0.036 0.000 1.037 77 S CA 1.566 59.717 58.200 -0.082 0.000 1.024 77 S CB -0.258 62.920 63.200 -0.037 0.000 0.861 77 S HN 0.483 nan 8.310 nan 0.000 0.456 78 D N 1.052 121.447 120.400 -0.008 0.000 2.097 78 D HA -0.050 4.589 4.640 -0.002 0.000 0.195 78 D C 2.179 178.370 176.300 -0.182 0.000 0.989 78 D CA 1.334 55.356 54.000 0.037 0.000 0.827 78 D CB -0.853 40.040 40.800 0.155 0.000 0.966 78 D HN 0.308 nan 8.370 nan 0.000 0.456 79 T N 0.829 115.299 114.554 -0.140 0.000 2.684 79 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 79 T C 1.879 176.512 174.700 -0.111 0.000 1.036 79 T CA 1.500 63.520 62.100 -0.133 0.000 1.148 79 T CB -0.263 68.557 68.868 -0.080 0.000 0.863 79 T HN 0.245 nan 8.240 nan 0.000 0.436 80 Q N 0.357 120.093 119.800 -0.108 0.000 2.045 80 Q HA -0.214 4.125 4.340 -0.002 0.000 0.206 80 Q C 2.438 178.379 176.000 -0.099 0.000 0.991 80 Q CA 1.420 57.177 55.803 -0.078 0.000 0.851 80 Q CB -0.068 28.626 28.738 -0.074 0.000 0.911 80 Q HN 0.389 nan 8.270 nan 0.000 0.418 81 Q N -0.425 119.303 119.800 -0.121 0.000 2.124 81 Q HA -0.162 4.176 4.340 -0.002 0.000 0.202 81 Q C 1.893 177.729 176.000 -0.273 0.000 0.977 81 Q CA 1.283 57.033 55.803 -0.087 0.000 0.850 81 Q CB -0.429 28.379 28.738 0.117 0.000 0.901 81 Q HN 0.454 nan 8.270 nan 0.000 0.429 82 F N 1.135 120.579 119.950 -0.844 0.000 2.075 82 F HA -0.160 4.366 4.527 -0.002 0.000 0.297 82 F C 1.988 177.575 175.800 -0.355 0.000 1.113 82 F CA 1.161 58.570 58.000 -0.986 0.000 1.218 82 F CB -0.409 37.856 39.000 -1.225 0.000 0.984 82 F HN -0.040 nan 8.300 nan 0.000 0.472 83 L N -0.664 120.303 121.223 -0.427 0.000 2.083 83 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 83 L C 2.785 179.580 176.870 -0.126 0.000 1.083 83 L CA 1.467 56.145 54.840 -0.270 0.000 0.752 83 L CB -1.027 41.060 42.059 0.047 0.000 0.899 83 L HN 0.270 nan 8.230 nan 0.000 0.433 84 S N -0.216 115.420 115.700 -0.108 0.000 2.353 84 S HA -0.218 4.251 4.470 -0.002 0.000 0.222 84 S C 2.159 176.702 174.600 -0.094 0.000 1.035 84 S CA 1.403 59.565 58.200 -0.064 0.000 1.025 84 S CB -0.133 63.045 63.200 -0.037 0.000 0.902 84 S HN 0.446 nan 8.310 nan 0.000 0.440 85 A N 0.647 123.403 122.820 -0.107 0.000 1.908 85 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 85 A C 2.003 179.507 177.584 -0.133 0.000 1.181 85 A CA 1.814 53.814 52.037 -0.061 0.000 0.627 85 A CB -1.138 17.903 19.000 0.069 0.000 0.818 85 A HN 0.693 nan 8.150 nan 0.000 0.445 86 F N 0.301 119.980 119.950 -0.451 0.000 2.095 86 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 86 F C 2.155 177.769 175.800 -0.310 0.000 1.104 86 F CA 2.142 59.863 58.000 -0.465 0.000 1.232 86 F CB -0.302 38.232 39.000 -0.776 0.000 0.987 86 F HN 0.159 nan 8.300 nan 0.000 0.475 87 M N -0.316 119.070 119.600 -0.356 0.000 2.557 87 M HA 0.004 4.482 4.480 -0.002 0.000 0.259 87 M C 1.870 177.980 176.300 -0.317 0.000 1.086 87 M CA 1.112 56.177 55.300 -0.392 0.000 1.096 87 M CB -0.563 31.975 32.600 -0.104 0.000 1.424 87 M HN 0.326 nan 8.290 nan 0.000 0.488 88 G N 0.072 108.725 108.800 -0.246 0.000 3.189 88 G HA2 0.053 4.012 3.960 -0.002 0.000 0.225 88 G HA3 0.053 4.012 3.960 -0.002 0.000 0.225 88 G C 0.603 175.400 174.900 -0.171 0.000 1.159 88 G CA -0.060 44.938 45.100 -0.171 0.000 0.763 88 G HN 0.442 nan 8.290 nan 0.000 0.549 89 T N -2.661 111.741 114.554 -0.254 0.000 2.788 89 T HA 0.290 4.638 4.350 -0.002 0.000 0.287 89 T C 1.396 175.993 174.700 -0.171 0.000 1.007 89 T CA -0.495 61.490 62.100 -0.192 0.000 1.005 89 T CB 1.776 70.507 68.868 -0.229 0.000 1.012 89 T HN 0.093 nan 8.240 nan 0.000 0.530 90 R N -0.350 120.109 120.500 -0.069 0.000 2.105 90 R HA -0.024 4.315 4.340 -0.002 0.000 0.239 90 R C 2.266 178.616 176.300 0.084 0.000 1.135 90 R CA 0.918 57.030 56.100 0.020 0.000 0.967 90 R CB -0.470 29.877 30.300 0.078 0.000 0.861 90 R HN 0.523 nan 8.270 nan 0.000 0.442 91 L N 0.169 121.371 121.223 -0.034 0.000 2.027 91 L HA -0.044 4.295 4.340 -0.002 0.000 0.206 91 L C 2.033 178.637 176.870 -0.443 0.000 1.074 91 L CA 2.257 56.964 54.840 -0.221 0.000 0.745 91 L CB -1.511 40.390 42.059 -0.263 0.000 0.898 91 L HN 0.291 nan 8.230 nan 0.000 0.433 92 G N -0.025 108.399 108.800 -0.626 0.000 2.440 92 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.218 92 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.218 92 G C 1.638 176.250 174.900 -0.480 0.000 1.154 92 G CA 0.680 45.268 45.100 -0.854 0.000 0.767 92 G HN 0.418 nan 8.290 nan 0.000 0.552 93 R N -0.764 119.530 120.500 -0.342 0.000 2.261 93 R HA -0.074 4.264 4.340 -0.002 0.000 0.236 93 R C 1.467 177.539 176.300 -0.380 0.000 1.141 93 R CA 1.151 57.066 56.100 -0.308 0.000 1.001 93 R CB -0.234 29.898 30.300 -0.280 0.000 0.866 93 R HN 0.535 nan 8.270 nan 0.000 0.468 94 H N -1.215 117.726 119.070 -0.215 0.000 2.594 94 H HA 0.255 4.810 4.556 -0.002 0.000 0.279 94 H C -0.345 174.836 175.328 -0.246 0.000 1.042 94 H CA -0.251 55.688 56.048 -0.182 0.000 1.177 94 H CB 0.561 30.235 29.762 -0.147 0.000 1.524 94 H HN -0.069 nan 8.280 nan 0.000 0.537 95 L N 1.109 122.227 121.223 -0.175 0.000 2.307 95 L HA 0.303 4.642 4.340 -0.002 0.000 0.282 95 L C 0.051 176.944 176.870 0.039 0.000 1.051 95 L CA -0.478 54.298 54.840 -0.107 0.000 0.804 95 L CB 1.718 43.678 42.059 -0.164 0.000 1.197 95 L HN 0.061 nan 8.230 nan 0.000 0.431 96 T N 1.426 116.027 114.554 0.077 0.000 2.806 96 T HA 0.198 4.547 4.350 -0.002 0.000 0.290 96 T C 0.175 174.943 174.700 0.113 0.000 0.966 96 T CA -0.381 61.770 62.100 0.085 0.000 1.060 96 T CB 1.086 69.990 68.868 0.060 0.000 0.927 96 T HN 0.523 nan 8.240 nan 0.000 0.485 97 S N 1.978 117.714 115.700 0.060 0.000 2.531 97 S HA 0.400 4.869 4.470 -0.002 0.000 0.279 97 S C 1.252 175.785 174.600 -0.112 0.000 1.305 97 S CA -0.678 57.464 58.200 -0.096 0.000 1.058 97 S CB 0.885 64.019 63.200 -0.109 0.000 0.899 97 S HN 0.908 nan 8.310 nan 0.000 0.493 98 G N 1.239 109.932 108.800 -0.178 0.000 3.863 98 G HA2 0.559 4.517 3.960 -0.002 0.000 0.290 98 G HA3 0.559 4.517 3.960 -0.002 0.000 0.290 98 G C 0.265 175.087 174.900 -0.130 0.000 1.018 98 G CA -0.067 44.970 45.100 -0.104 0.000 0.824 98 G HN 1.088 nan 8.290 nan 0.000 0.507 99 G N -0.385 108.305 108.800 -0.183 0.000 2.277 99 G HA2 0.437 4.395 3.960 -0.002 0.000 0.272 99 G HA3 0.437 4.395 3.960 -0.002 0.000 0.272 99 G C -2.208 172.560 174.900 -0.220 0.000 1.692 99 G CA -0.800 44.199 45.100 -0.168 0.000 0.926 99 G HN 0.825 nan 8.290 nan 0.000 0.720 100 L N 2.131 123.238 121.223 -0.192 0.000 2.541 100 L HA 0.794 5.133 4.340 -0.002 0.000 0.266 100 L C -1.088 175.581 176.870 -0.335 0.000 0.966 100 L CA -0.579 54.115 54.840 -0.243 0.000 0.871 100 L CB 1.385 43.331 42.059 -0.187 0.000 1.232 100 L HN 0.606 nan 8.230 nan 0.000 0.408 101 L N 4.636 125.630 121.223 -0.380 0.000 2.381 101 L HA 0.673 5.012 4.340 -0.002 0.000 0.268 101 L C -0.901 175.702 176.870 -0.445 0.000 0.997 101 L CA -0.817 53.802 54.840 -0.368 0.000 0.818 101 L CB 2.196 44.148 42.059 -0.178 0.000 1.310 101 L HN 0.527 nan 8.230 nan 0.000 0.416 102 H N 1.107 120.206 119.070 0.049 0.000 2.690 102 H HA 0.815 5.370 4.556 -0.003 0.000 0.368 102 H C -0.436 174.963 175.328 0.118 0.000 1.150 102 H CA -0.821 55.271 56.048 0.073 0.000 1.174 102 H CB 2.558 32.363 29.762 0.070 0.000 1.684 102 H HN 0.762 nan 8.280 nan 0.000 0.538 103 G N 0.037 109.022 108.800 0.307 0.000 2.646 103 G HA2 0.408 4.366 3.960 -0.002 0.000 0.291 103 G HA3 0.408 4.366 3.960 -0.002 0.000 0.291 103 G C -1.693 173.424 174.900 0.361 0.000 1.445 103 G CA -0.461 44.840 45.100 0.335 0.000 0.814 103 G HN 0.477 nan 8.290 nan 0.000 0.495 104 V N 0.697 120.760 119.914 0.250 0.000 2.513 104 V HA 0.722 4.840 4.120 -0.002 0.000 0.299 104 V C 0.596 176.772 176.094 0.137 0.000 1.035 104 V CA -0.237 62.064 62.300 0.001 0.000 0.889 104 V CB 1.758 33.394 31.823 -0.312 0.000 0.988 104 V HN 1.334 nan 8.190 nan 0.000 0.440 105 S N 6.431 122.169 115.700 0.063 0.000 2.564 105 S HA 0.536 5.004 4.470 -0.002 0.000 0.278 105 S C -0.474 174.086 174.600 -0.067 0.000 1.333 105 S CA -0.507 57.703 58.200 0.017 0.000 1.048 105 S CB 0.745 63.931 63.200 -0.023 0.000 0.900 105 S HN 0.752 nan 8.310 nan 0.000 0.505 106 K N 1.122 121.462 120.400 -0.100 0.000 2.435 106 K HA 0.335 4.653 4.320 -0.002 0.000 0.251 106 K C -0.645 175.886 176.600 -0.116 0.000 0.954 106 K CA -1.016 55.146 56.287 -0.207 0.000 0.820 106 K CB 2.084 34.272 32.500 -0.519 0.000 1.292 106 K HN 0.820 nan 8.250 nan 0.000 0.436 107 K N 1.381 121.719 120.400 -0.104 0.000 2.355 107 K HA 0.223 4.542 4.320 -0.002 0.000 0.270 107 K C -2.399 174.159 176.600 -0.070 0.000 1.003 107 K CA -1.245 55.001 56.287 -0.068 0.000 0.957 107 K CB -0.242 32.220 32.500 -0.063 0.000 0.939 107 K HN 0.139 nan 8.250 nan 0.000 0.482 108 P HA 0.014 nan 4.420 nan 0.000 0.266 108 P C -0.070 177.161 177.300 -0.114 0.000 1.195 108 P CA -0.219 62.862 63.100 -0.031 0.000 0.768 108 P CB 0.736 32.420 31.700 -0.025 0.000 0.838 109 T N 0.513 114.963 114.554 -0.173 0.000 3.009 109 T HA -0.012 4.337 4.350 -0.002 0.000 0.258 109 T C 0.819 175.207 174.700 -0.520 0.000 1.063 109 T CA 1.407 63.268 62.100 -0.398 0.000 1.139 109 T CB -0.392 68.120 68.868 -0.594 0.000 0.890 109 T HN 0.391 nan 8.240 nan 0.000 0.471 110 Y N 0.036 120.258 120.300 -0.129 0.000 2.524 110 Y HA 0.300 4.848 4.550 -0.003 0.000 0.270 110 Y C 2.271 177.711 175.900 -0.767 0.000 1.094 110 Y CA -0.575 57.357 58.100 -0.279 0.000 1.276 110 Y CB -0.416 37.983 38.460 -0.101 0.000 1.130 110 Y HN -0.064 nan 8.280 nan 0.000 0.536 111 V N 0.364 119.899 119.914 -0.632 0.000 2.392 111 V HA -0.341 3.778 4.120 -0.002 0.000 0.249 111 V C 2.520 178.317 176.094 -0.496 0.000 1.059 111 V CA 1.883 63.664 62.300 -0.864 0.000 1.051 111 V CB -1.247 30.398 31.823 -0.297 0.000 0.658 111 V HN 0.454 nan 8.190 nan 0.000 0.455 112 A N 0.434 123.094 122.820 -0.267 0.000 2.024 112 A HA -0.099 4.220 4.320 -0.002 0.000 0.220 112 A C 2.218 179.760 177.584 -0.071 0.000 1.164 112 A CA 1.802 53.765 52.037 -0.123 0.000 0.643 112 A CB -0.796 18.152 19.000 -0.087 0.000 0.806 112 A HN 0.582 nan 8.150 nan 0.000 0.451 113 G N -1.872 106.868 108.800 -0.100 0.000 3.042 113 G HA2 0.349 4.308 3.960 -0.002 0.000 0.212 113 G HA3 0.349 4.308 3.960 -0.002 0.000 0.212 113 G C 0.211 175.258 174.900 0.245 0.000 1.166 113 G CA -0.361 44.774 45.100 0.059 0.000 0.767 113 G HN 0.229 nan 8.290 nan 0.000 0.546 114 F N 0.953 120.947 119.950 0.075 0.000 2.378 114 F HA 0.422 4.948 4.527 -0.000 0.000 0.319 114 F C -1.809 174.020 175.800 0.048 0.000 1.155 114 F CA -3.646 54.392 58.000 0.065 0.000 1.157 114 F CB 0.158 39.202 39.000 0.074 0.000 1.252 114 F HN -0.167 nan 8.300 nan 0.000 0.550 115 P HA 0.068 nan 4.420 nan 0.000 0.269 115 P C 0.656 178.033 177.300 0.129 0.000 1.209 115 P CA -0.048 63.130 63.100 0.131 0.000 0.776 115 P CB 0.679 32.424 31.700 0.076 0.000 0.876 116 E N 1.145 121.399 120.200 0.090 0.000 2.130 116 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 116 E C 1.830 178.474 176.600 0.072 0.000 0.998 116 E CA 2.042 58.487 56.400 0.075 0.000 0.806 116 E CB -0.638 29.093 29.700 0.052 0.000 0.738 116 E HN 0.588 nan 8.360 nan 0.000 0.459 117 S N 0.442 116.179 115.700 0.061 0.000 2.382 117 S HA -0.163 4.306 4.470 -0.002 0.000 0.228 117 S C 2.096 176.734 174.600 0.063 0.000 1.027 117 S CA 1.406 59.636 58.200 0.050 0.000 0.991 117 S CB -0.317 62.903 63.200 0.033 0.000 0.823 117 S HN 0.242 nan 8.310 nan 0.000 0.469 118 M N 1.297 120.946 119.600 0.083 0.000 2.156 118 M HA -0.010 4.469 4.480 -0.002 0.000 0.264 118 M C 2.065 178.463 176.300 0.162 0.000 1.067 118 M CA 1.424 56.787 55.300 0.106 0.000 1.131 118 M CB -0.187 32.469 32.600 0.093 0.000 1.368 118 M HN 0.214 nan 8.290 nan 0.000 0.416 119 K N -0.573 119.932 120.400 0.175 0.000 2.063 119 K HA -0.141 4.177 4.320 -0.002 0.000 0.208 119 K C 1.773 178.436 176.600 0.104 0.000 1.048 119 K CA 2.053 58.430 56.287 0.149 0.000 0.928 119 K CB -0.416 32.150 32.500 0.111 0.000 0.713 119 K HN 0.414 nan 8.250 nan 0.000 0.442 120 T N 1.179 115.782 114.554 0.082 0.000 2.737 120 T HA -0.137 4.212 4.350 -0.002 0.000 0.265 120 T C 1.601 176.339 174.700 0.064 0.000 1.038 120 T CA 1.381 63.519 62.100 0.062 0.000 1.144 120 T CB -0.212 68.685 68.868 0.048 0.000 0.866 120 T HN 0.309 nan 8.240 nan 0.000 0.434 121 E N 0.856 121.096 120.200 0.066 0.000 2.130 121 E HA -0.095 4.254 4.350 -0.002 0.000 0.196 121 E C 1.978 178.626 176.600 0.081 0.000 0.998 121 E CA 0.855 57.292 56.400 0.063 0.000 0.806 121 E CB -0.371 29.362 29.700 0.054 0.000 0.738 121 E HN 0.405 nan 8.360 nan 0.000 0.459 122 L N 1.086 122.373 121.223 0.105 0.000 2.549 122 L HA -0.165 4.174 4.340 -0.002 0.000 0.229 122 L C 2.142 179.072 176.870 0.100 0.000 1.158 122 L CA 0.344 55.257 54.840 0.123 0.000 0.842 122 L CB -0.189 41.966 42.059 0.161 0.000 0.952 122 L HN 0.165 nan 8.230 nan 0.000 0.452 123 Q N -0.278 119.570 119.800 0.080 0.000 2.224 123 Q HA -0.022 4.316 4.340 -0.002 0.000 0.203 123 Q C 0.755 176.794 176.000 0.065 0.000 0.970 123 Q CA 0.635 56.477 55.803 0.065 0.000 0.865 123 Q CB -0.339 28.430 28.738 0.052 0.000 0.922 123 Q HN 0.293 nan 8.270 nan 0.000 0.445 124 V N 3.204 123.160 119.914 0.069 0.000 2.508 124 V HA 0.093 4.211 4.120 -0.002 0.000 0.281 124 V C 0.283 176.431 176.094 0.090 0.000 1.041 124 V CA -0.194 62.148 62.300 0.071 0.000 1.016 124 V CB 0.794 32.655 31.823 0.064 0.000 0.984 124 V HN 0.196 nan 8.190 nan 0.000 0.478 125 N N 3.733 122.488 118.700 0.091 0.000 2.707 125 N HA 0.488 5.227 4.740 -0.002 0.000 0.249 125 N C -0.074 175.506 175.510 0.115 0.000 1.299 125 N CA 0.856 53.973 53.050 0.113 0.000 0.769 125 N CB 0.981 39.533 38.487 0.108 0.000 1.236 125 N HN 1.056 nan 8.380 nan 0.000 0.524 126 G N 1.927 110.801 108.800 0.123 0.000 2.681 126 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.220 126 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.220 126 G C -1.238 173.719 174.900 0.095 0.000 1.353 126 G CA 0.045 45.218 45.100 0.122 0.000 0.872 126 G HN 0.666 nan 8.290 nan 0.000 0.557 127 E N -1.100 119.155 120.200 0.091 0.000 2.392 127 E HA 0.662 5.010 4.350 -0.002 0.000 0.269 127 E C -0.026 176.613 176.600 0.065 0.000 0.924 127 E CA -0.420 56.024 56.400 0.074 0.000 0.784 127 E CB 0.984 30.730 29.700 0.076 0.000 1.292 127 E HN 1.273 nan 8.360 nan 0.000 0.447 128 S N -0.141 115.590 115.700 0.052 0.000 2.465 128 S HA 0.513 4.982 4.470 -0.002 0.000 0.307 128 S C 0.294 174.920 174.600 0.042 0.000 1.187 128 S CA -0.319 57.907 58.200 0.043 0.000 1.141 128 S CB -0.506 62.714 63.200 0.034 0.000 1.108 128 S HN 0.780 nan 8.310 nan 0.000 0.525 129 G N 1.998 110.824 108.800 0.044 0.000 2.753 129 G HA2 0.499 4.457 3.960 -0.002 0.000 0.282 129 G HA3 0.499 4.457 3.960 -0.002 0.000 0.282 129 G C -0.709 174.206 174.900 0.026 0.000 1.512 129 G CA -0.671 44.452 45.100 0.039 0.000 1.076 129 G HN 0.581 nan 8.290 nan 0.000 0.545 130 S N 1.483 117.189 115.700 0.009 0.000 2.525 130 S HA 0.440 4.908 4.470 -0.002 0.000 0.278 130 S C 0.835 175.417 174.600 -0.030 0.000 1.234 130 S CA -0.631 57.565 58.200 -0.006 0.000 1.058 130 S CB 0.903 64.098 63.200 -0.008 0.000 0.983 130 S HN 0.725 nan 8.310 nan 0.000 0.495 131 R N 0.242 120.717 120.500 -0.041 0.000 3.251 131 R HA -0.131 4.208 4.340 -0.002 0.000 0.249 131 R C -2.523 173.702 176.300 -0.126 0.000 0.949 131 R CA 0.192 56.245 56.100 -0.080 0.000 0.645 131 R CB -1.993 28.252 30.300 -0.092 0.000 1.065 131 R HN 0.472 nan 8.270 nan 0.000 0.452 132 P HA -0.021 nan 4.420 nan 0.000 0.272 132 P C -0.121 177.117 177.300 -0.102 0.000 1.240 132 P CA -0.086 62.977 63.100 -0.062 0.000 0.791 132 P CB 0.392 32.122 31.700 0.049 0.000 0.978 133 Y N -0.184 120.140 120.300 0.039 0.000 2.480 133 Y HA 0.355 4.903 4.550 -0.003 0.000 0.338 133 Y C 1.156 177.055 175.900 -0.002 0.000 1.220 133 Y CA 0.326 58.441 58.100 0.025 0.000 1.430 133 Y CB 0.121 38.571 38.460 -0.016 0.000 1.311 133 Y HN 0.405 nan 8.280 nan 0.000 0.575 134 A N 3.320 126.249 122.820 0.182 0.000 2.386 134 A HA 0.842 5.160 4.320 -0.002 0.000 0.311 134 A C -1.364 176.168 177.584 -0.087 0.000 1.068 134 A CA -0.674 51.371 52.037 0.014 0.000 0.743 134 A CB 0.713 19.853 19.000 0.234 0.000 1.258 134 A HN 0.612 nan 8.150 nan 0.000 0.429 135 I N 1.264 121.686 120.570 -0.247 0.000 2.533 135 I HA 0.500 4.669 4.170 -0.002 0.000 0.290 135 I C -0.678 175.384 176.117 -0.091 0.000 1.056 135 I CA -0.600 60.583 61.300 -0.195 0.000 1.057 135 I CB 2.257 39.992 38.000 -0.442 0.000 1.240 135 I HN 0.277 nan 8.210 nan 0.000 0.423 136 V N 6.756 126.631 119.914 -0.064 0.000 2.444 136 V HA 0.533 4.652 4.120 -0.002 0.000 0.294 136 V C -0.283 175.742 176.094 -0.115 0.000 1.022 136 V CA -0.432 61.797 62.300 -0.118 0.000 0.850 136 V CB 1.666 33.340 31.823 -0.248 0.000 0.992 136 V HN 0.490 nan 8.190 nan 0.000 0.426 137 I N 7.032 127.546 120.570 -0.093 0.000 2.448 137 I HA 0.394 4.562 4.170 -0.002 0.000 0.281 137 I C -2.648 173.342 176.117 -0.212 0.000 1.027 137 I CA -1.961 59.226 61.300 -0.190 0.000 1.111 137 I CB 2.542 40.379 38.000 -0.271 0.000 1.236 137 I HN 0.412 nan 8.210 nan 0.000 0.452 138 P HA 0.382 nan 4.420 nan 0.000 0.276 138 P C -0.719 176.514 177.300 -0.112 0.000 1.230 138 P CA -0.018 63.002 63.100 -0.133 0.000 0.776 138 P CB 0.881 32.515 31.700 -0.109 0.000 0.888 139 I N 2.315 122.880 120.570 -0.007 0.000 2.533 139 I HA 0.396 4.565 4.170 -0.002 0.000 0.290 139 I C 0.075 176.263 176.117 0.117 0.000 1.056 139 I CA -0.846 60.484 61.300 0.050 0.000 1.057 139 I CB 2.494 40.538 38.000 0.073 0.000 1.240 139 I HN 0.158 nan 8.210 nan 0.000 0.423 140 K N 5.994 126.453 120.400 0.099 0.000 2.323 140 K HA 0.445 4.764 4.320 -0.002 0.000 0.259 140 K C -0.820 175.845 176.600 0.108 0.000 0.947 140 K CA -0.792 55.567 56.287 0.120 0.000 0.819 140 K CB 1.340 33.897 32.500 0.095 0.000 1.109 140 K HN 0.369 nan 8.250 nan 0.000 0.429 141 K N 2.404 122.893 120.400 0.148 0.000 2.154 141 K HA 0.092 4.410 4.320 -0.002 0.000 0.264 141 K C -0.277 176.382 176.600 0.098 0.000 1.008 141 K CA -0.410 55.856 56.287 -0.034 0.000 0.937 141 K CB 0.900 33.146 32.500 -0.422 0.000 1.002 141 K HN 0.807 nan 8.250 nan 0.000 0.469 142 D N -0.456 119.983 120.400 0.064 0.000 2.377 142 D HA 0.135 4.774 4.640 -0.002 0.000 0.245 142 D C 0.867 177.293 176.300 0.210 0.000 1.196 142 D CA -0.364 53.727 54.000 0.151 0.000 0.962 142 D CB 0.448 41.325 40.800 0.130 0.000 1.127 142 D HN 0.359 nan 8.370 nan 0.000 0.471 143 A N 0.323 123.295 122.820 0.255 0.000 1.933 143 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 143 A C 1.878 179.618 177.584 0.260 0.000 1.175 143 A CA 1.536 53.766 52.037 0.320 0.000 0.628 143 A CB -0.856 18.280 19.000 0.227 0.000 0.814 143 A HN 0.620 nan 8.150 nan 0.000 0.444 144 E N -0.779 119.557 120.200 0.226 0.000 2.118 144 E HA -0.197 4.151 4.350 -0.002 0.000 0.195 144 E C 1.668 178.351 176.600 0.139 0.000 0.992 144 E CA 1.123 57.657 56.400 0.223 0.000 0.804 144 E CB -0.344 29.540 29.700 0.305 0.000 0.741 144 E HN 0.831 nan 8.360 nan 0.000 0.458 145 W N 0.057 121.260 121.300 -0.163 0.000 2.335 145 W HA -0.226 4.431 4.660 -0.005 0.000 0.311 145 W C 1.058 177.360 176.519 -0.362 0.000 1.213 145 W CA 1.340 58.355 57.345 -0.550 0.000 1.274 145 W CB -0.583 28.404 29.460 -0.787 0.000 1.148 145 W HN 0.187 nan 8.180 nan 0.000 0.498 146 W N 0.427 121.810 121.300 0.138 0.000 2.465 146 W HA 0.000 4.659 4.660 -0.001 0.000 0.268 146 W C 2.626 179.124 176.519 -0.036 0.000 1.242 146 W CA 1.132 58.498 57.345 0.035 0.000 1.248 146 W CB -0.892 28.648 29.460 0.133 0.000 1.118 146 W HN -0.096 nan 8.180 nan 0.000 0.587 147 A N 0.271 123.176 122.820 0.141 0.000 2.067 147 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 147 A C 1.005 178.581 177.584 -0.015 0.000 1.156 147 A CA 0.345 52.428 52.037 0.076 0.000 0.683 147 A CB -0.691 18.360 19.000 0.085 0.000 0.808 147 A HN 0.124 nan 8.150 nan 0.000 0.455 148 L N 1.602 122.750 121.223 -0.126 0.000 2.461 148 L HA 0.131 4.470 4.340 -0.002 0.000 0.272 148 L C 0.346 177.122 176.870 -0.157 0.000 1.197 148 L CA -0.608 54.117 54.840 -0.192 0.000 0.836 148 L CB 0.326 42.148 42.059 -0.395 0.000 1.105 148 L HN 0.496 nan 8.230 nan 0.000 0.477 149 D N 0.942 121.279 120.400 -0.104 0.000 2.411 149 D HA 0.013 4.652 4.640 -0.002 0.000 0.251 149 D C 0.589 176.848 176.300 -0.068 0.000 1.201 149 D CA -0.558 53.405 54.000 -0.061 0.000 0.996 149 D CB 0.616 41.400 40.800 -0.027 0.000 1.101 149 D HN 0.431 nan 8.370 nan 0.000 0.504 150 Q N -0.331 119.464 119.800 -0.007 0.000 2.096 150 Q HA -0.238 4.100 4.340 -0.002 0.000 0.204 150 Q C 1.862 177.901 176.000 0.065 0.000 0.982 150 Q CA 2.223 58.059 55.803 0.055 0.000 0.850 150 Q CB -0.289 28.480 28.738 0.051 0.000 0.901 150 Q HN 0.718 nan 8.270 nan 0.000 0.422 151 E N -1.033 119.184 120.200 0.029 0.000 2.085 151 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 151 E C 1.701 178.303 176.600 0.004 0.000 0.994 151 E CA 1.197 57.617 56.400 0.033 0.000 0.801 151 E CB -0.255 29.457 29.700 0.020 0.000 0.743 151 E HN 0.466 nan 8.360 nan 0.000 0.453 152 A N 1.014 123.805 122.820 -0.048 0.000 1.898 152 A HA -0.114 4.204 4.320 -0.002 0.000 0.216 152 A C 2.168 179.649 177.584 -0.172 0.000 1.181 152 A CA 1.250 53.232 52.037 -0.092 0.000 0.620 152 A CB -0.375 18.555 19.000 -0.117 0.000 0.819 152 A HN 0.161 nan 8.150 nan 0.000 0.442 153 R N -0.883 119.452 120.500 -0.274 0.000 2.115 153 R HA -0.075 4.264 4.340 -0.002 0.000 0.230 153 R C 2.211 178.295 176.300 -0.360 0.000 1.111 153 R CA 1.697 57.495 56.100 -0.503 0.000 0.976 153 R CB -0.560 29.361 30.300 -0.632 0.000 0.870 153 R HN 0.535 nan 8.270 nan 0.000 0.445 154 T N 0.782 115.296 114.554 -0.066 0.000 2.708 154 T HA -0.161 4.187 4.350 -0.002 0.000 0.266 154 T C 1.924 176.700 174.700 0.127 0.000 1.037 154 T CA 1.482 63.659 62.100 0.128 0.000 1.146 154 T CB -0.249 68.784 68.868 0.276 0.000 0.865 154 T HN 0.372 nan 8.240 nan 0.000 0.435 155 A N 1.127 123.980 122.820 0.054 0.000 1.902 155 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 155 A C 2.314 179.904 177.584 0.009 0.000 1.181 155 A CA 1.231 53.289 52.037 0.034 0.000 0.623 155 A CB -0.829 18.181 19.000 0.015 0.000 0.818 155 A HN 0.480 nan 8.150 nan 0.000 0.443 156 L N -1.251 119.972 121.223 0.000 0.000 2.093 156 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 156 L C 2.585 179.499 176.870 0.074 0.000 1.085 156 L CA 0.824 55.702 54.840 0.062 0.000 0.755 156 L CB -0.415 41.731 42.059 0.146 0.000 0.904 156 L HN 0.313 nan 8.230 nan 0.000 0.435 157 M N -0.783 118.825 119.600 0.014 0.000 2.319 157 M HA -0.167 4.312 4.480 -0.002 0.000 0.265 157 M C 2.123 178.428 176.300 0.008 0.000 1.068 157 M CA 1.302 56.625 55.300 0.038 0.000 1.118 157 M CB -0.976 31.572 32.600 -0.086 0.000 1.395 157 M HN 0.317 nan 8.290 nan 0.000 0.435 158 Q N 0.422 120.098 119.800 -0.206 0.000 2.119 158 Q HA -0.207 4.132 4.340 -0.002 0.000 0.201 158 Q C 1.993 177.807 176.000 -0.311 0.000 0.972 158 Q CA 1.663 57.056 55.803 -0.684 0.000 0.847 158 Q CB 0.066 28.511 28.738 -0.488 0.000 0.903 158 Q HN 0.607 nan 8.270 nan 0.000 0.433 159 E N -0.722 119.405 120.200 -0.122 0.000 2.051 159 E HA -0.290 4.058 4.350 -0.002 0.000 0.192 159 E C 1.834 178.418 176.600 -0.027 0.000 0.991 159 E CA 1.342 57.704 56.400 -0.064 0.000 0.799 159 E CB -0.216 29.473 29.700 -0.019 0.000 0.748 159 E HN 0.534 nan 8.360 nan 0.000 0.449 160 H N -0.152 118.876 119.070 -0.069 0.000 2.265 160 H HA -0.151 4.403 4.556 -0.004 0.000 0.293 160 H C 2.027 177.324 175.328 -0.051 0.000 1.089 160 H CA 3.017 59.042 56.048 -0.038 0.000 1.244 160 H CB -0.345 29.438 29.762 0.035 0.000 1.355 160 H HN 0.116 nan 8.280 nan 0.000 0.485 161 T N -0.148 114.480 114.554 0.123 0.000 2.720 161 T HA -0.233 4.116 4.350 -0.002 0.000 0.268 161 T C 1.965 176.638 174.700 -0.045 0.000 1.037 161 T CA 1.536 63.667 62.100 0.052 0.000 1.144 161 T CB -0.361 68.477 68.868 -0.049 0.000 0.864 161 T HN 0.334 nan 8.240 nan 0.000 0.444 162 Q N 1.425 121.161 119.800 -0.107 0.000 2.061 162 Q HA 0.005 4.344 4.340 -0.002 0.000 0.204 162 Q C 2.325 178.282 176.000 -0.072 0.000 0.984 162 Q CA 1.925 57.672 55.803 -0.094 0.000 0.846 162 Q CB -0.755 27.919 28.738 -0.107 0.000 0.902 162 Q HN 0.516 nan 8.270 nan 0.000 0.421 163 A N -0.148 122.615 122.820 -0.095 0.000 1.972 163 A HA 0.023 4.342 4.320 -0.002 0.000 0.219 163 A C 2.155 179.717 177.584 -0.037 0.000 1.169 163 A CA 1.663 53.638 52.037 -0.102 0.000 0.635 163 A CB -0.846 18.039 19.000 -0.192 0.000 0.810 163 A HN 0.493 nan 8.150 nan 0.000 0.446 164 A N -0.588 122.204 122.820 -0.047 0.000 2.123 164 A HA 0.250 4.569 4.320 -0.002 0.000 0.214 164 A C 1.955 179.630 177.584 0.151 0.000 1.152 164 A CA 0.612 52.688 52.037 0.065 0.000 0.728 164 A CB -0.446 18.547 19.000 -0.012 0.000 0.814 164 A HN 0.445 nan 8.150 nan 0.000 0.464 165 L N -0.198 121.055 121.223 0.049 0.000 2.043 165 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 165 L C -0.562 176.279 176.870 -0.049 0.000 1.075 165 L CA 1.567 56.416 54.840 0.015 0.000 0.752 165 L CB -1.512 40.538 42.059 -0.015 0.000 0.891 165 L HN 0.253 nan 8.230 nan 0.000 0.432 166 P HA -0.154 nan 4.420 nan 0.000 0.228 166 P C 0.528 177.505 177.300 -0.538 0.000 1.151 166 P CA 1.319 64.176 63.100 -0.405 0.000 0.770 166 P CB -0.049 31.279 31.700 -0.620 0.000 0.786 167 Y N -2.108 118.183 120.300 -0.014 0.000 2.467 167 Y HA 0.226 4.776 4.550 -0.000 0.000 0.250 167 Y C 1.944 177.874 175.900 0.050 0.000 1.155 167 Y CA -0.208 57.896 58.100 0.008 0.000 1.249 167 Y CB -0.700 37.747 38.460 -0.022 0.000 1.146 167 Y HN -0.177 nan 8.280 nan 0.000 0.524 168 L N 0.022 121.323 121.223 0.129 0.000 2.127 168 L HA -0.257 4.082 4.340 -0.002 0.000 0.211 168 L C 2.173 179.111 176.870 0.115 0.000 1.089 168 L CA 1.649 56.566 54.840 0.128 0.000 0.757 168 L CB -0.237 41.875 42.059 0.089 0.000 0.899 168 L HN 0.209 nan 8.230 nan 0.000 0.434 169 K N -0.843 119.606 120.400 0.082 0.000 2.137 169 K HA -0.054 4.265 4.320 -0.002 0.000 0.202 169 K C 1.940 178.599 176.600 0.098 0.000 1.052 169 K CA 1.723 58.055 56.287 0.074 0.000 0.961 169 K CB 0.002 32.527 32.500 0.042 0.000 0.741 169 K HN 0.419 nan 8.250 nan 0.000 0.452 170 T N -2.256 112.371 114.554 0.122 0.000 3.040 170 T HA 0.165 4.513 4.350 -0.002 0.000 0.250 170 T C 0.447 175.253 174.700 0.176 0.000 1.058 170 T CA -0.308 61.875 62.100 0.138 0.000 0.988 170 T CB 0.351 69.302 68.868 0.138 0.000 0.993 170 T HN -0.225 nan 8.240 nan 0.000 0.519 171 V N 1.719 121.758 119.914 0.209 0.000 2.443 171 V HA 0.461 4.580 4.120 -0.002 0.000 0.293 171 V C -0.346 175.902 176.094 0.257 0.000 1.021 171 V CA -1.388 61.060 62.300 0.247 0.000 0.848 171 V CB 1.781 33.785 31.823 0.301 0.000 0.998 171 V HN 0.322 nan 8.190 nan 0.000 0.424 172 K N 5.555 126.090 120.400 0.225 0.000 2.174 172 K HA 0.656 4.975 4.320 -0.002 0.000 0.275 172 K C -0.007 176.743 176.600 0.250 0.000 1.015 172 K CA -0.634 55.778 56.287 0.208 0.000 0.933 172 K CB 0.974 33.573 32.500 0.164 0.000 1.025 172 K HN 0.851 nan 8.250 nan 0.000 0.463 173 R N 2.145 122.773 120.500 0.212 0.000 2.750 173 R HA 0.482 4.820 4.340 -0.002 0.000 0.281 173 R C -1.503 174.833 176.300 0.059 0.000 0.972 173 R CA -1.145 55.017 56.100 0.104 0.000 0.912 173 R CB 1.693 32.152 30.300 0.265 0.000 1.187 173 R HN 0.498 nan 8.270 nan 0.000 0.464 174 K N 2.560 122.941 120.400 -0.031 0.000 2.588 174 K HA 0.286 4.605 4.320 -0.002 0.000 0.250 174 K C -1.953 174.550 176.600 -0.160 0.000 0.972 174 K CA -0.826 55.441 56.287 -0.033 0.000 0.821 174 K CB 1.853 34.400 32.500 0.077 0.000 1.249 174 K HN 0.531 nan 8.250 nan 0.000 0.442 175 L N 4.920 126.014 121.223 -0.216 0.000 2.282 175 L HA 0.505 4.844 4.340 -0.002 0.000 0.288 175 L C -1.772 174.979 176.870 -0.198 0.000 1.033 175 L CA -0.140 54.626 54.840 -0.123 0.000 0.807 175 L CB 0.648 42.687 42.059 -0.033 0.000 1.209 175 L HN 0.529 nan 8.230 nan 0.000 0.423 176 Y N 3.503 123.899 120.300 0.159 0.000 2.352 176 Y HA 0.438 4.988 4.550 -0.001 0.000 0.339 176 Y C -0.032 175.986 175.900 0.198 0.000 0.992 176 Y CA -0.637 57.598 58.100 0.225 0.000 1.100 176 Y CB 1.234 39.827 38.460 0.222 0.000 1.192 176 Y HN 0.471 nan 8.280 nan 0.000 0.458 177 H N 1.736 120.991 119.070 0.308 0.000 2.782 177 H HA 0.113 4.667 4.556 -0.003 0.000 0.285 177 H C 0.227 175.614 175.328 0.098 0.000 1.093 177 H CA 0.028 56.191 56.048 0.192 0.000 1.410 177 H CB 1.740 31.595 29.762 0.156 0.000 1.439 177 H HN 0.710 nan 8.280 nan 0.000 0.469 178 S N 2.388 118.116 115.700 0.046 0.000 2.506 178 S HA -0.002 4.466 4.470 -0.002 0.000 0.219 178 S C 0.542 175.140 174.600 -0.004 0.000 1.031 178 S CA -0.223 58.008 58.200 0.051 0.000 0.911 178 S CB 0.381 63.593 63.200 0.020 0.000 0.812 178 S HN 0.593 nan 8.310 nan 0.000 0.497 179 T N 2.016 116.512 114.554 -0.097 0.000 2.891 179 T HA 0.357 4.706 4.350 -0.002 0.000 0.296 179 T C 1.304 175.976 174.700 -0.047 0.000 1.025 179 T CA 1.085 63.121 62.100 -0.108 0.000 1.149 179 T CB 0.239 68.989 68.868 -0.198 0.000 1.007 179 T HN 0.703 nan 8.240 nan 0.000 0.528 180 G N 2.308 111.086 108.800 -0.037 0.000 2.225 180 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 180 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 180 G C 0.716 175.627 174.900 0.018 0.000 0.988 180 G CA 0.283 45.374 45.100 -0.015 0.000 0.625 180 G HN 0.667 nan 8.290 nan 0.000 0.527 181 L N 0.485 121.738 121.223 0.049 0.000 2.590 181 L HA 0.404 4.742 4.340 -0.002 0.000 0.227 181 L C 0.925 177.869 176.870 0.123 0.000 1.099 181 L CA 0.776 55.675 54.840 0.098 0.000 0.872 181 L CB 0.021 42.179 42.059 0.163 0.000 1.088 181 L HN 0.555 nan 8.230 nan 0.000 0.479 182 D N -3.988 116.450 120.400 0.063 0.000 3.010 182 D HA 0.035 4.673 4.640 -0.002 0.000 0.353 182 D C -0.381 175.922 176.300 0.006 0.000 1.415 182 D CA -0.603 53.416 54.000 0.033 0.000 0.864 182 D CB 0.069 40.876 40.800 0.011 0.000 1.445 182 D HN -0.328 nan 8.370 nan 0.000 0.516 183 D N -0.687 119.710 120.400 -0.005 0.000 2.328 183 D HA 0.173 4.811 4.640 -0.002 0.000 0.226 183 D C 0.406 176.705 176.300 -0.002 0.000 1.066 183 D CA 0.452 54.449 54.000 -0.004 0.000 0.861 183 D CB 0.422 41.219 40.800 -0.005 0.000 0.912 183 D HN 0.365 nan 8.370 nan 0.000 0.521 184 V N -2.801 117.106 119.914 -0.012 0.000 3.046 184 V HA 0.420 4.539 4.120 -0.002 0.000 0.316 184 V C 0.563 176.623 176.094 -0.057 0.000 1.104 184 V CA -0.769 61.523 62.300 -0.013 0.000 1.006 184 V CB 2.558 34.373 31.823 -0.013 0.000 1.058 184 V HN -0.331 nan 8.190 nan 0.000 0.440 185 D N 0.398 120.742 120.400 -0.092 0.000 2.240 185 D HA 0.215 4.854 4.640 -0.002 0.000 0.206 185 D C -0.197 175.662 176.300 -0.736 0.000 0.963 185 D CA 1.637 55.421 54.000 -0.361 0.000 0.863 185 D CB 0.276 40.914 40.800 -0.271 0.000 0.973 185 D HN 0.514 nan 8.370 nan 0.000 0.501 186 F N -0.094 119.879 119.950 0.037 0.000 2.588 186 F HA 0.461 4.987 4.527 -0.000 0.000 0.310 186 F C -0.240 175.543 175.800 -0.029 0.000 1.082 186 F CA -0.985 57.008 58.000 -0.012 0.000 0.929 186 F CB 1.789 40.754 39.000 -0.058 0.000 1.254 186 F HN -0.376 nan 8.300 nan 0.000 0.455 187 I N 1.846 122.527 120.570 0.185 0.000 2.362 187 I HA 0.394 4.562 4.170 -0.002 0.000 0.289 187 I C -0.249 175.931 176.117 0.105 0.000 0.994 187 I CA -0.604 60.709 61.300 0.022 0.000 1.158 187 I CB 1.868 39.769 38.000 -0.165 0.000 1.315 187 I HN 0.646 nan 8.210 nan 0.000 0.451 188 T N 2.733 117.286 114.554 -0.003 0.000 2.829 188 T HA 0.513 4.862 4.350 -0.002 0.000 0.282 188 T C -0.912 173.680 174.700 -0.181 0.000 0.990 188 T CA -0.620 61.450 62.100 -0.050 0.000 1.028 188 T CB 1.420 70.374 68.868 0.143 0.000 0.951 188 T HN 0.438 nan 8.240 nan 0.000 0.460 189 Y N 2.686 122.657 120.300 -0.549 0.000 2.391 189 Y HA 0.664 5.212 4.550 -0.003 0.000 0.341 189 Y C -2.134 173.281 175.900 -0.809 0.000 0.965 189 Y CA -1.939 55.913 58.100 -0.412 0.000 1.067 189 Y CB 1.454 39.982 38.460 0.114 0.000 1.199 189 Y HN 0.731 nan 8.280 nan 0.000 0.450 190 F N 3.070 122.657 119.950 -0.606 0.000 2.588 190 F HA 0.542 5.067 4.527 -0.003 0.000 0.310 190 F C -0.660 174.737 175.800 -0.671 0.000 1.082 190 F CA -0.945 56.755 58.000 -0.499 0.000 0.929 190 F CB 2.266 41.049 39.000 -0.361 0.000 1.254 190 F HN 0.396 nan 8.300 nan 0.000 0.455 191 E N 0.599 120.695 120.200 -0.174 0.000 2.222 191 E HA 0.661 5.009 4.350 -0.002 0.000 0.267 191 E C -1.048 175.581 176.600 0.049 0.000 0.884 191 E CA -0.878 55.484 56.400 -0.063 0.000 0.764 191 E CB 2.709 32.435 29.700 0.044 0.000 1.169 191 E HN 0.553 nan 8.360 nan 0.000 0.413 192 T N 0.860 115.463 114.554 0.081 0.000 2.885 192 T HA 0.115 4.463 4.350 -0.002 0.000 0.322 192 T C -0.327 174.496 174.700 0.205 0.000 1.387 192 T CA -0.535 61.648 62.100 0.139 0.000 1.041 192 T CB 1.356 70.310 68.868 0.143 0.000 1.287 192 T HN 0.364 nan 8.240 nan 0.000 0.491 193 E N 1.777 122.084 120.200 0.178 0.000 2.442 193 E HA 0.133 4.482 4.350 -0.002 0.000 0.195 193 E C 0.298 177.057 176.600 0.266 0.000 1.030 193 E CA 0.420 56.937 56.400 0.195 0.000 0.869 193 E CB 0.344 30.110 29.700 0.110 0.000 0.857 193 E HN 0.402 nan 8.360 nan 0.000 0.505 194 R N 1.016 121.644 120.500 0.213 0.000 2.363 194 R HA 0.337 4.676 4.340 -0.002 0.000 0.297 194 R C 1.118 177.493 176.300 0.125 0.000 1.208 194 R CA -0.169 56.026 56.100 0.159 0.000 1.121 194 R CB 0.821 31.202 30.300 0.135 0.000 1.124 194 R HN -0.017 nan 8.270 nan 0.000 0.561 195 L N 1.115 122.354 121.223 0.027 0.000 2.127 195 L HA -0.204 4.135 4.340 -0.002 0.000 0.211 195 L C 2.305 179.219 176.870 0.073 0.000 1.089 195 L CA 1.588 56.408 54.840 -0.033 0.000 0.757 195 L CB -0.084 41.803 42.059 -0.287 0.000 0.899 195 L HN 0.645 nan 8.230 nan 0.000 0.434 196 E N 0.067 120.300 120.200 0.054 0.000 2.106 196 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 196 E C 1.608 178.284 176.600 0.127 0.000 0.984 196 E CA 1.241 57.689 56.400 0.080 0.000 0.806 196 E CB 0.189 29.917 29.700 0.047 0.000 0.750 196 E HN 0.409 nan 8.360 nan 0.000 0.458 197 D N -0.065 120.418 120.400 0.139 0.000 2.123 197 D HA -0.185 4.454 4.640 -0.002 0.000 0.196 197 D C 1.527 177.862 176.300 0.058 0.000 0.992 197 D CA 0.813 54.921 54.000 0.181 0.000 0.833 197 D CB -0.355 40.585 40.800 0.234 0.000 0.954 197 D HN 0.190 nan 8.370 nan 0.000 0.455 198 F N 0.742 120.656 119.950 -0.059 0.000 2.102 198 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 198 F C 2.398 178.062 175.800 -0.226 0.000 1.105 198 F CA 1.709 59.601 58.000 -0.180 0.000 1.239 198 F CB -0.600 38.323 39.000 -0.129 0.000 0.991 198 F HN 0.055 nan 8.300 nan 0.000 0.474 199 H N 0.259 119.185 119.070 -0.241 0.000 2.319 199 H HA -0.181 4.374 4.556 -0.001 0.000 0.297 199 H C 1.997 177.103 175.328 -0.371 0.000 1.097 199 H CA 2.471 58.343 56.048 -0.293 0.000 1.285 199 H CB -0.535 29.154 29.762 -0.122 0.000 1.368 199 H HN 0.181 nan 8.280 nan 0.000 0.495 200 N N 0.201 118.663 118.700 -0.397 0.000 2.244 200 N HA -0.117 4.621 4.740 -0.002 0.000 0.183 200 N C 2.044 177.099 175.510 -0.758 0.000 1.016 200 N CA 1.076 53.870 53.050 -0.426 0.000 0.866 200 N CB -0.449 38.011 38.487 -0.045 0.000 0.980 200 N HN 0.398 nan 8.380 nan 0.000 0.430 201 L N 0.893 121.404 121.223 -1.187 0.000 2.017 201 L HA -0.072 4.266 4.340 -0.002 0.000 0.208 201 L C 1.913 178.215 176.870 -0.947 0.000 1.073 201 L CA 1.415 55.377 54.840 -1.464 0.000 0.745 201 L CB -0.688 40.597 42.059 -1.290 0.000 0.894 201 L HN -0.107 nan 8.230 nan 0.000 0.432 202 V N 0.109 119.463 119.914 -0.932 0.000 2.343 202 V HA -0.255 3.863 4.120 -0.002 0.000 0.247 202 V C 2.809 178.526 176.094 -0.629 0.000 1.051 202 V CA 1.881 63.755 62.300 -0.710 0.000 1.036 202 V CB -0.920 30.545 31.823 -0.597 0.000 0.654 202 V HN 0.534 nan 8.190 nan 0.000 0.451 203 R N 1.440 121.564 120.500 -0.628 0.000 2.091 203 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 203 R C 2.150 178.179 176.300 -0.450 0.000 1.136 203 R CA 2.094 57.891 56.100 -0.505 0.000 0.959 203 R CB -1.092 28.904 30.300 -0.506 0.000 0.856 203 R HN 0.439 nan 8.270 nan 0.000 0.437 204 A N 0.322 122.865 122.820 -0.461 0.000 1.908 204 A HA -0.099 4.219 4.320 -0.002 0.000 0.218 204 A C 2.287 179.583 177.584 -0.481 0.000 1.181 204 A CA 1.652 53.469 52.037 -0.367 0.000 0.627 204 A CB -0.589 18.261 19.000 -0.250 0.000 0.818 204 A HN 0.378 nan 8.150 nan 0.000 0.445 205 L N -1.050 119.741 121.223 -0.720 0.000 2.313 205 L HA -0.153 4.186 4.340 -0.002 0.000 0.214 205 L C 2.667 178.734 176.870 -1.338 0.000 1.119 205 L CA 0.818 54.995 54.840 -1.105 0.000 0.809 205 L CB -0.454 40.691 42.059 -1.523 0.000 0.933 205 L HN 0.469 nan 8.230 nan 0.000 0.449 206 Q N -0.369 118.873 119.800 -0.930 0.000 2.234 206 Q HA -0.253 4.086 4.340 -0.002 0.000 0.206 206 Q C 2.191 178.011 176.000 -0.300 0.000 0.980 206 Q CA 1.174 56.674 55.803 -0.504 0.000 0.869 206 Q CB -0.068 28.473 28.738 -0.328 0.000 0.912 206 Q HN 0.421 nan 8.270 nan 0.000 0.436 207 Q N 0.993 120.606 119.800 -0.311 0.000 2.245 207 Q HA -0.038 4.300 4.340 -0.002 0.000 0.201 207 Q C 0.617 176.530 176.000 -0.145 0.000 0.955 207 Q CA 0.558 56.245 55.803 -0.194 0.000 0.870 207 Q CB 0.222 28.849 28.738 -0.184 0.000 0.945 207 Q HN 0.289 nan 8.270 nan 0.000 0.461 208 V N -0.626 119.181 119.914 -0.180 0.000 2.881 208 V HA 0.154 4.273 4.120 -0.002 0.000 0.303 208 V C 1.054 177.165 176.094 0.028 0.000 1.070 208 V CA -0.361 61.894 62.300 -0.075 0.000 1.074 208 V CB 0.909 32.683 31.823 -0.082 0.000 1.012 208 V HN 0.048 nan 8.190 nan 0.000 0.482 209 K N 0.734 121.175 120.400 0.068 0.000 2.211 209 K HA -0.102 4.217 4.320 -0.002 0.000 0.203 209 K C 2.003 178.738 176.600 0.225 0.000 1.050 209 K CA 1.328 57.686 56.287 0.120 0.000 0.945 209 K CB -0.057 32.517 32.500 0.122 0.000 0.732 209 K HN 0.893 nan 8.250 nan 0.000 0.451 210 E N 0.758 121.102 120.200 0.240 0.000 2.153 210 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 210 E C 1.313 177.995 176.600 0.138 0.000 0.988 210 E CA 1.099 57.627 56.400 0.214 0.000 0.811 210 E CB -0.010 29.781 29.700 0.152 0.000 0.746 210 E HN 0.227 nan 8.360 nan 0.000 0.466 211 F N 1.161 121.075 119.950 -0.060 0.000 2.699 211 F HA 0.052 4.579 4.527 -0.001 0.000 0.298 211 F C 2.156 177.866 175.800 -0.150 0.000 1.154 211 F CA 0.683 58.601 58.000 -0.137 0.000 1.457 211 F CB 0.087 38.967 39.000 -0.201 0.000 1.106 211 F HN 0.010 nan 8.300 nan 0.000 0.585 212 R N -1.445 119.066 120.500 0.019 0.000 2.276 212 R HA 0.028 4.366 4.340 -0.002 0.000 0.196 212 R C 0.998 177.175 176.300 -0.206 0.000 0.961 212 R CA 0.470 56.511 56.100 -0.100 0.000 1.024 212 R CB -0.314 29.920 30.300 -0.111 0.000 0.940 212 R HN 0.347 nan 8.270 nan 0.000 0.480 213 H N 0.636 119.654 119.070 -0.086 0.000 2.533 213 H HA 0.165 4.720 4.556 -0.003 0.000 0.271 213 H C -0.227 174.981 175.328 -0.200 0.000 1.000 213 H CA 0.057 56.038 56.048 -0.112 0.000 1.149 213 H CB 0.239 29.950 29.762 -0.085 0.000 1.375 213 H HN 0.047 nan 8.280 nan 0.000 0.582 214 N N 1.455 120.076 118.700 -0.133 0.000 2.415 214 N HA 0.003 4.742 4.740 -0.002 0.000 0.246 214 N C 1.531 177.018 175.510 -0.038 0.000 1.078 214 N CA -0.001 52.981 53.050 -0.114 0.000 0.942 214 N CB 1.203 39.593 38.487 -0.162 0.000 1.140 214 N HN 0.376 nan 8.380 nan 0.000 0.501 215 R N 2.536 123.038 120.500 0.004 0.000 2.115 215 R HA 0.015 4.354 4.340 -0.002 0.000 0.230 215 R C 0.276 176.600 176.300 0.041 0.000 1.111 215 R CA 1.100 57.216 56.100 0.026 0.000 0.976 215 R CB 0.420 30.753 30.300 0.055 0.000 0.870 215 R HN 0.432 nan 8.270 nan 0.000 0.445 216 R N -0.417 120.124 120.500 0.070 0.000 2.604 216 R HA 0.250 4.588 4.340 -0.002 0.000 0.281 216 R C -2.145 174.264 176.300 0.182 0.000 1.020 216 R CA -0.635 55.529 56.100 0.107 0.000 0.899 216 R CB 1.278 31.618 30.300 0.066 0.000 1.205 216 R HN 0.093 nan 8.270 nan 0.000 0.450 217 F N 4.597 124.582 119.950 0.058 0.000 2.671 217 F HA 0.497 5.022 4.527 -0.003 0.000 0.332 217 F C 0.171 176.024 175.800 0.087 0.000 1.189 217 F CA 0.895 58.907 58.000 0.020 0.000 0.988 217 F CB 1.612 40.583 39.000 -0.048 0.000 1.258 217 F HN 0.901 nan 8.300 nan 0.000 0.471 218 G N 4.267 112.927 108.800 -0.233 0.000 2.512 218 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.240 218 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.240 218 G C -0.417 174.478 174.900 -0.008 0.000 1.246 218 G CA -0.043 44.948 45.100 -0.181 0.000 0.919 218 G HN 1.448 nan 8.290 nan 0.000 0.577 219 H N -0.375 118.681 119.070 -0.023 0.000 2.765 219 H HA -0.113 4.442 4.556 -0.003 0.000 0.332 219 H C -2.025 173.282 175.328 -0.035 0.000 1.180 219 H CA 1.320 57.361 56.048 -0.011 0.000 1.142 219 H CB -1.963 27.801 29.762 0.004 0.000 1.576 219 H HN 0.738 nan 8.280 nan 0.000 0.420 220 P HA 0.256 nan 4.420 nan 0.000 0.287 220 P C -0.103 177.134 177.300 -0.105 0.000 1.279 220 P CA -0.506 62.558 63.100 -0.060 0.000 0.867 220 P CB 1.412 33.094 31.700 -0.030 0.000 1.127 221 T N 2.315 116.797 114.554 -0.119 0.000 2.723 221 T HA 0.342 4.691 4.350 -0.002 0.000 0.297 221 T C 0.305 174.973 174.700 -0.053 0.000 0.925 221 T CA -0.176 61.869 62.100 -0.092 0.000 1.030 221 T CB -0.382 68.449 68.868 -0.062 0.000 0.905 221 T HN 0.176 nan 8.240 nan 0.000 0.502 222 L N 4.408 125.596 121.223 -0.058 0.000 2.276 222 L HA 0.568 4.906 4.340 -0.002 0.000 0.286 222 L C -0.384 176.474 176.870 -0.022 0.000 1.061 222 L CA -0.942 53.877 54.840 -0.035 0.000 0.807 222 L CB 1.035 43.065 42.059 -0.049 0.000 1.177 222 L HN 0.369 nan 8.230 nan 0.000 0.429 223 L N 3.159 124.386 121.223 0.006 0.000 2.356 223 L HA 0.913 5.251 4.340 -0.002 0.000 0.277 223 L C -0.122 176.796 176.870 0.081 0.000 0.996 223 L CA 0.230 55.085 54.840 0.025 0.000 0.822 223 L CB 1.561 43.629 42.059 0.015 0.000 1.256 223 L HN 0.575 nan 8.230 nan 0.000 0.413 224 G N 1.545 110.426 108.800 0.135 0.000 2.727 224 G HA2 0.628 4.587 3.960 -0.002 0.000 0.289 224 G HA3 0.628 4.587 3.960 -0.002 0.000 0.289 224 G C -1.380 173.679 174.900 0.265 0.000 1.418 224 G CA -0.173 45.048 45.100 0.202 0.000 0.818 224 G HN 0.629 nan 8.290 nan 0.000 0.486 225 T N -1.806 112.878 114.554 0.217 0.000 2.779 225 T HA 0.588 4.936 4.350 -0.002 0.000 0.280 225 T C 0.078 174.853 174.700 0.125 0.000 0.987 225 T CA -0.509 61.658 62.100 0.112 0.000 0.966 225 T CB 1.602 70.461 68.868 -0.014 0.000 0.933 225 T HN 0.592 nan 8.240 nan 0.000 0.442 226 M N 4.101 123.750 119.600 0.082 0.000 2.227 226 M HA 0.390 4.869 4.480 -0.002 0.000 0.349 226 M C -0.041 176.181 176.300 -0.130 0.000 1.443 226 M CA 0.388 55.610 55.300 -0.129 0.000 1.110 226 M CB -0.009 32.553 32.600 -0.064 0.000 1.773 226 M HN 1.015 nan 8.290 nan 0.000 0.463 227 S N 5.496 121.101 115.700 -0.158 0.000 2.596 227 S HA 0.785 5.253 4.470 -0.002 0.000 0.270 227 S C -3.073 171.490 174.600 -0.061 0.000 1.155 227 S CA -1.255 56.897 58.200 -0.080 0.000 0.827 227 S CB 1.610 64.788 63.200 -0.036 0.000 1.130 227 S HN 0.493 nan 8.310 nan 0.000 0.467 228 P HA 0.195 nan 4.420 nan 0.000 0.268 228 P C 0.896 178.215 177.300 0.031 0.000 1.205 228 P CA -0.577 62.522 63.100 -0.002 0.000 0.771 228 P CB 0.385 32.088 31.700 0.005 0.000 0.858 229 L N 2.933 124.194 121.223 0.063 0.000 2.042 229 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 229 L C 1.372 178.309 176.870 0.112 0.000 1.076 229 L CA 2.070 56.981 54.840 0.118 0.000 0.749 229 L CB -1.238 40.920 42.059 0.164 0.000 0.893 229 L HN 0.292 nan 8.230 nan 0.000 0.432 230 D N -0.195 120.257 120.400 0.087 0.000 2.133 230 D HA -0.219 4.419 4.640 -0.002 0.000 0.195 230 D C 2.055 178.395 176.300 0.067 0.000 0.997 230 D CA 1.586 55.634 54.000 0.081 0.000 0.840 230 D CB -0.114 40.722 40.800 0.060 0.000 0.947 230 D HN 0.543 nan 8.370 nan 0.000 0.452 231 E N 0.069 120.296 120.200 0.045 0.000 2.118 231 E HA -0.142 4.206 4.350 -0.002 0.000 0.195 231 E C 2.372 178.980 176.600 0.013 0.000 0.992 231 E CA 0.580 56.994 56.400 0.023 0.000 0.804 231 E CB -0.032 29.674 29.700 0.010 0.000 0.741 231 E HN 0.397 nan 8.360 nan 0.000 0.458 232 I N 0.993 121.588 120.570 0.041 0.000 2.162 232 I HA -0.243 3.926 4.170 -0.002 0.000 0.238 232 I C 2.519 178.663 176.117 0.044 0.000 1.076 232 I CA 0.778 62.099 61.300 0.035 0.000 1.353 232 I CB -0.375 37.700 38.000 0.126 0.000 1.063 232 I HN 0.061 nan 8.210 nan 0.000 0.408 233 L N 0.801 122.130 121.223 0.176 0.000 2.089 233 L HA -0.274 4.064 4.340 -0.002 0.000 0.213 233 L C 2.755 179.740 176.870 0.192 0.000 1.079 233 L CA 1.492 56.490 54.840 0.264 0.000 0.758 233 L CB -0.788 41.401 42.059 0.216 0.000 0.891 233 L HN 0.435 nan 8.230 nan 0.000 0.433 234 E N 1.298 121.554 120.200 0.093 0.000 2.077 234 E HA -0.247 4.101 4.350 -0.002 0.000 0.193 234 E C 1.998 178.628 176.600 0.051 0.000 0.989 234 E CA 1.537 57.982 56.400 0.074 0.000 0.800 234 E CB 0.026 29.753 29.700 0.045 0.000 0.746 234 E HN 0.462 nan 8.360 nan 0.000 0.452 235 K N -0.420 119.935 120.400 -0.075 0.000 2.074 235 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 235 K C 2.052 178.667 176.600 0.025 0.000 1.048 235 K CA 1.829 58.026 56.287 -0.150 0.000 0.926 235 K CB -0.348 31.906 32.500 -0.411 0.000 0.713 235 K HN 0.135 nan 8.250 nan 0.000 0.444 236 F N 0.193 120.336 119.950 0.321 0.000 2.558 236 F HA 0.040 4.565 4.527 -0.003 0.000 0.298 236 F C 2.141 178.125 175.800 0.306 0.000 1.119 236 F CA 0.470 58.688 58.000 0.363 0.000 1.451 236 F CB -0.466 38.654 39.000 0.200 0.000 1.091 236 F HN -0.015 nan 8.300 nan 0.000 0.563 237 A N -0.813 122.218 122.820 0.351 0.000 2.169 237 A HA 0.017 4.336 4.320 -0.002 0.000 0.212 237 A C 1.391 179.079 177.584 0.173 0.000 1.153 237 A CA 0.004 52.167 52.037 0.210 0.000 0.756 237 A CB -0.431 18.665 19.000 0.160 0.000 0.813 237 A HN 0.293 nan 8.150 nan 0.000 0.471 238 Q N 0.000 119.940 119.800 0.233 0.000 2.315 238 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 238 Q CA 0.000 55.907 55.803 0.174 0.000 1.022 238 Q CB 0.000 28.824 28.738 0.143 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481