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 1xta_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDFNSESTRR KKKQKEIVDL HNSLRRRVSP TASNMLKMEW YPEAASNAER DATA SEQUENCE WANTcSLNHS PDNLRVLEGI QcGESIYMSS NARTWTEIIH LWHDEYKNFV DATA SEQUENCE YGVGASPPGS VTGHYTQIVW YQTYRAGcAV SYcPSSAWSY FYVcQYcPSG DATA SEQUENCE NFQGKTATPY KLGPPcGDcP SAcDNGLcTN PcTIYNKLTN cDSLLKQSSc DATA SEQUENCE QDDWIKSNcP AScFcRNKII 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.050 176.094 -0.073 0.000 1.182 2 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 2 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 3 D N 2.333 122.708 120.400 -0.041 0.000 2.490 3 D HA 0.456 5.096 4.640 -0.000 0.000 0.232 3 D C 0.671 177.002 176.300 0.052 0.000 1.053 3 D CA -0.898 53.102 54.000 -0.001 0.000 0.914 3 D CB 1.643 42.453 40.800 0.016 0.000 1.431 3 D HN 0.311 nan 8.370 nan 0.000 0.483 4 F N 1.821 121.758 119.950 -0.022 0.000 2.043 4 F HA -0.277 4.249 4.527 -0.000 0.000 0.297 4 F C 1.654 177.476 175.800 0.036 0.000 1.118 4 F CA 2.009 60.036 58.000 0.046 0.000 1.202 4 F CB -0.481 38.563 39.000 0.073 0.000 0.965 4 F HN 0.315 nan 8.300 nan 0.000 0.482 5 N N 0.109 118.780 118.700 -0.049 0.000 2.137 5 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 5 N C 1.993 177.423 175.510 -0.132 0.000 1.017 5 N CA 1.676 54.641 53.050 -0.142 0.000 0.859 5 N CB -0.712 37.771 38.487 -0.007 0.000 1.002 5 N HN 0.291 nan 8.380 nan 0.000 0.428 6 S N 0.877 116.535 115.700 -0.069 0.000 2.419 6 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 6 S C 1.178 175.769 174.600 -0.016 0.000 1.016 6 S CA 0.821 58.999 58.200 -0.038 0.000 0.974 6 S CB 0.031 63.220 63.200 -0.018 0.000 0.786 6 S HN 0.320 nan 8.310 nan 0.000 0.492 7 E N 1.378 121.558 120.200 -0.032 0.000 2.465 7 E HA 0.163 4.513 4.350 -0.000 0.000 0.191 7 E C 0.393 177.094 176.600 0.168 0.000 1.053 7 E CA -0.077 56.394 56.400 0.117 0.000 0.869 7 E CB -0.017 29.721 29.700 0.063 0.000 0.977 7 E HN 0.277 nan 8.360 nan 0.000 0.483 8 S N 1.473 117.141 115.700 -0.053 0.000 2.544 8 S HA -0.010 4.460 4.470 -0.000 0.000 0.290 8 S C 1.398 175.999 174.600 0.003 0.000 1.276 8 S CA 0.251 58.412 58.200 -0.065 0.000 1.075 8 S CB 0.498 63.620 63.200 -0.129 0.000 0.849 8 S HN 0.299 nan 8.310 nan 0.000 0.494 9 T N 3.013 117.592 114.554 0.042 0.000 3.160 9 T HA 0.130 4.480 4.350 -0.000 0.000 0.257 9 T C 1.332 175.958 174.700 -0.124 0.000 1.147 9 T CA 0.182 62.234 62.100 -0.080 0.000 1.064 9 T CB -0.192 68.705 68.868 0.047 0.000 0.949 9 T HN 0.696 nan 8.240 nan 0.000 0.526 10 R N 0.487 120.950 120.500 -0.062 0.000 2.307 10 R HA 0.192 4.532 4.340 -0.000 0.000 0.199 10 R C 0.557 176.785 176.300 -0.121 0.000 1.000 10 R CA 0.169 56.232 56.100 -0.061 0.000 1.023 10 R CB 0.109 30.398 30.300 -0.018 0.000 0.908 10 R HN 0.383 nan 8.270 nan 0.000 0.473 11 R N 0.843 121.252 120.500 -0.152 0.000 2.265 11 R HA 0.124 4.464 4.340 -0.000 0.000 0.314 11 R C 0.722 176.874 176.300 -0.247 0.000 1.053 11 R CA -0.195 55.812 56.100 -0.156 0.000 0.931 11 R CB 0.949 31.180 30.300 -0.116 0.000 1.024 11 R HN -0.033 nan 8.270 nan 0.000 0.457 12 K N 2.063 122.332 120.400 -0.219 0.000 2.147 12 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 12 K C 1.787 178.240 176.600 -0.246 0.000 1.049 12 K CA 1.387 57.514 56.287 -0.267 0.000 0.936 12 K CB 0.087 32.481 32.500 -0.177 0.000 0.722 12 K HN 0.409 nan 8.250 nan 0.000 0.446 13 K N 1.252 121.550 120.400 -0.171 0.000 2.097 13 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 13 K C 1.981 178.491 176.600 -0.151 0.000 1.049 13 K CA 1.463 57.672 56.287 -0.130 0.000 0.933 13 K CB 0.099 32.548 32.500 -0.084 0.000 0.717 13 K HN -0.174 nan 8.250 nan 0.000 0.442 14 K N 0.998 121.286 120.400 -0.188 0.000 2.103 14 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 14 K C 2.014 178.405 176.600 -0.348 0.000 1.052 14 K CA 1.334 57.505 56.287 -0.193 0.000 0.945 14 K CB 0.077 32.484 32.500 -0.154 0.000 0.722 14 K HN 0.233 nan 8.250 nan 0.000 0.443 15 Q N -0.067 119.393 119.800 -0.567 0.000 2.084 15 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 15 Q C 1.966 177.723 176.000 -0.405 0.000 0.978 15 Q CA 1.703 56.962 55.803 -0.907 0.000 0.844 15 Q CB -0.139 27.754 28.738 -1.409 0.000 0.898 15 Q HN 0.221 nan 8.270 nan 0.000 0.426 16 K N 1.107 121.345 120.400 -0.271 0.000 2.057 16 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 16 K C 1.981 178.546 176.600 -0.058 0.000 1.049 16 K CA 1.450 57.664 56.287 -0.121 0.000 0.931 16 K CB 0.006 32.447 32.500 -0.099 0.000 0.714 16 K HN 0.175 nan 8.250 nan 0.000 0.440 17 E N 0.683 120.841 120.200 -0.069 0.000 2.058 17 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 17 E C 2.025 178.644 176.600 0.032 0.000 0.997 17 E CA 1.537 57.930 56.400 -0.011 0.000 0.801 17 E CB -0.108 29.590 29.700 -0.003 0.000 0.746 17 E HN 0.380 nan 8.360 nan 0.000 0.450 18 I N 0.447 121.024 120.570 0.010 0.000 2.179 18 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 18 I C 2.447 178.717 176.117 0.254 0.000 1.088 18 I CA 0.825 62.198 61.300 0.121 0.000 1.357 18 I CB -0.175 37.833 38.000 0.013 0.000 1.051 18 I HN 0.084 nan 8.210 nan 0.000 0.409 19 V N 0.658 120.669 119.914 0.161 0.000 2.307 19 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 19 V C 2.067 178.255 176.094 0.158 0.000 1.045 19 V CA 1.964 64.364 62.300 0.166 0.000 1.024 19 V CB -0.665 31.243 31.823 0.142 0.000 0.651 19 V HN 0.375 nan 8.190 nan 0.000 0.449 20 D N -0.009 120.450 120.400 0.099 0.000 2.123 20 D HA -0.160 4.479 4.640 -0.000 0.000 0.196 20 D C 1.934 178.279 176.300 0.076 0.000 0.992 20 D CA 1.189 55.233 54.000 0.073 0.000 0.833 20 D CB -0.354 40.470 40.800 0.039 0.000 0.954 20 D HN 0.334 nan 8.370 nan 0.000 0.455 21 L N 0.372 121.640 121.223 0.076 0.000 2.046 21 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 21 L C 1.952 178.822 176.870 -0.000 0.000 1.077 21 L CA 1.919 56.762 54.840 0.005 0.000 0.747 21 L CB -0.801 41.226 42.059 -0.054 0.000 0.896 21 L HN 0.037 nan 8.230 nan 0.000 0.432 22 H N -0.278 118.822 119.070 0.050 0.000 2.319 22 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 22 H C 2.088 177.453 175.328 0.062 0.000 1.092 22 H CA 1.992 58.094 56.048 0.090 0.000 1.302 22 H CB -0.151 29.708 29.762 0.161 0.000 1.373 22 H HN 0.383 nan 8.280 nan 0.000 0.497 23 N N -0.478 118.332 118.700 0.184 0.000 2.244 23 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 23 N C 2.016 177.559 175.510 0.055 0.000 1.016 23 N CA 1.031 54.147 53.050 0.110 0.000 0.866 23 N CB -0.284 38.259 38.487 0.093 0.000 0.980 23 N HN 0.209 nan 8.380 nan 0.000 0.430 24 S N 0.581 116.300 115.700 0.032 0.000 2.368 24 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 24 S C 1.984 176.570 174.600 -0.023 0.000 1.029 24 S CA 0.505 58.706 58.200 0.003 0.000 0.988 24 S CB -0.080 63.118 63.200 -0.004 0.000 0.838 24 S HN 0.195 nan 8.310 nan 0.000 0.462 25 L N 0.626 121.814 121.223 -0.060 0.000 2.093 25 L HA -0.010 4.329 4.340 -0.000 0.000 0.208 25 L C 2.755 179.628 176.870 0.004 0.000 1.085 25 L CA 1.152 55.927 54.840 -0.109 0.000 0.755 25 L CB -0.404 41.497 42.059 -0.264 0.000 0.904 25 L HN 0.222 nan 8.230 nan 0.000 0.435 26 R N -0.310 120.207 120.500 0.029 0.000 2.148 26 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 26 R C 2.344 178.632 176.300 -0.020 0.000 1.103 26 R CA 0.857 56.971 56.100 0.024 0.000 0.983 26 R CB -0.145 30.189 30.300 0.056 0.000 0.874 26 R HN 0.317 nan 8.270 nan 0.000 0.451 27 R N 0.107 120.601 120.500 -0.009 0.000 2.153 27 R HA 0.022 4.362 4.340 -0.000 0.000 0.218 27 R C 1.288 177.572 176.300 -0.027 0.000 1.072 27 R CA 0.806 56.893 56.100 -0.022 0.000 0.990 27 R CB 0.131 30.427 30.300 -0.008 0.000 0.889 27 R HN 0.106 nan 8.270 nan 0.000 0.452 28 R N 1.053 121.544 120.500 -0.014 0.000 2.515 28 R HA 0.105 4.445 4.340 -0.000 0.000 0.294 28 R C 0.183 176.491 176.300 0.014 0.000 1.021 28 R CA -0.192 55.904 56.100 -0.006 0.000 1.081 28 R CB 0.642 30.939 30.300 -0.005 0.000 1.263 28 R HN 0.002 nan 8.270 nan 0.000 0.557 29 V N -1.440 118.476 119.914 0.005 0.000 2.963 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.306 29 V C 0.228 176.351 176.094 0.048 0.000 1.077 29 V CA -0.416 61.917 62.300 0.056 0.000 1.124 29 V CB 1.654 33.444 31.823 -0.055 0.000 0.987 29 V HN 0.041 nan 8.190 nan 0.000 0.487 30 S N 4.182 119.971 115.700 0.149 0.000 2.619 30 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 30 S C -2.179 172.572 174.600 0.253 0.000 1.150 30 S CA -0.978 57.303 58.200 0.136 0.000 0.978 30 S CB 1.485 64.740 63.200 0.093 0.000 1.041 30 S HN 1.072 nan 8.310 nan 0.000 0.485 31 P HA 0.210 nan 4.420 nan 0.000 0.272 31 P C -0.040 177.300 177.300 0.066 0.000 1.240 31 P CA -0.252 62.895 63.100 0.077 0.000 0.791 31 P CB -0.025 31.644 31.700 -0.052 0.000 0.978 32 T N -1.978 112.567 114.554 -0.016 0.000 2.900 32 T HA 0.464 4.814 4.350 -0.000 0.000 0.307 32 T C 0.183 174.808 174.700 -0.125 0.000 1.065 32 T CA -0.653 61.395 62.100 -0.087 0.000 1.105 32 T CB 0.260 69.091 68.868 -0.062 0.000 0.979 32 T HN 0.611 nan 8.240 nan 0.000 0.544 33 A N 1.588 124.245 122.820 -0.270 0.000 2.337 33 A HA 0.632 4.952 4.320 -0.000 0.000 0.329 33 A C 1.032 178.546 177.584 -0.117 0.000 1.146 33 A CA -0.423 51.461 52.037 -0.255 0.000 0.800 33 A CB 1.362 19.971 19.000 -0.651 0.000 1.220 33 A HN 1.146 nan 8.150 nan 0.000 0.472 34 S N 0.583 116.253 115.700 -0.051 0.000 2.535 34 S HA 0.001 4.470 4.470 -0.000 0.000 0.214 34 S C 0.451 175.031 174.600 -0.034 0.000 0.980 34 S CA 0.512 58.686 58.200 -0.044 0.000 0.907 34 S CB -0.196 62.982 63.200 -0.037 0.000 0.790 34 S HN 0.856 nan 8.310 nan 0.000 0.510 35 N N 0.337 119.023 118.700 -0.023 0.000 2.451 35 N HA 0.292 5.032 4.740 -0.000 0.000 0.271 35 N C -0.592 174.988 175.510 0.117 0.000 1.410 35 N CA -0.462 52.603 53.050 0.025 0.000 0.884 35 N CB -0.213 38.257 38.487 -0.028 0.000 1.332 35 N HN 0.270 nan 8.380 nan 0.000 0.498 36 M N 1.578 121.207 119.600 0.049 0.000 2.220 36 M HA 0.306 4.786 4.480 -0.000 0.000 0.343 36 M C -0.703 175.637 176.300 0.067 0.000 1.470 36 M CA -0.312 55.024 55.300 0.060 0.000 1.161 36 M CB 0.098 32.672 32.600 -0.044 0.000 1.737 36 M HN 0.166 nan 8.290 nan 0.000 0.464 37 L N 4.441 125.725 121.223 0.101 0.000 2.439 37 L HA 0.240 4.580 4.340 -0.000 0.000 0.269 37 L C 0.509 177.437 176.870 0.095 0.000 1.179 37 L CA -0.206 54.684 54.840 0.083 0.000 0.828 37 L CB 0.522 42.639 42.059 0.096 0.000 1.106 37 L HN 0.597 nan 8.230 nan 0.000 0.467 38 K N 3.505 123.952 120.400 0.079 0.000 2.297 38 K HA 0.330 4.649 4.320 -0.000 0.000 0.286 38 K C -0.491 176.194 176.600 0.142 0.000 1.053 38 K CA -0.378 55.963 56.287 0.090 0.000 0.940 38 K CB 0.719 33.255 32.500 0.060 0.000 1.019 38 K HN 0.501 nan 8.250 nan 0.000 0.475 39 M N 3.438 123.122 119.600 0.141 0.000 2.288 39 M HA 0.151 4.630 4.480 -0.000 0.000 0.334 39 M C 0.015 176.390 176.300 0.124 0.000 1.150 39 M CA 0.085 55.469 55.300 0.139 0.000 1.118 39 M CB 1.263 33.927 32.600 0.106 0.000 1.501 39 M HN 0.675 nan 8.290 nan 0.000 0.462 40 E N 0.962 121.225 120.200 0.106 0.000 2.429 40 E HA 0.285 4.634 4.350 -0.000 0.000 0.276 40 E C -1.659 175.018 176.600 0.127 0.000 0.953 40 E CA -0.986 55.491 56.400 0.129 0.000 0.787 40 E CB 1.454 31.241 29.700 0.146 0.000 1.307 40 E HN 0.752 nan 8.360 nan 0.000 0.458 41 W N 2.408 123.698 121.300 -0.017 0.000 2.190 41 W HA 0.215 4.874 4.660 -0.000 0.000 0.330 41 W C -1.473 175.080 176.519 0.056 0.000 1.299 41 W CA -0.215 57.113 57.345 -0.028 0.000 1.215 41 W CB 1.026 30.459 29.460 -0.045 0.000 1.147 41 W HN 0.589 nan 8.180 nan 0.000 0.563 42 Y N 8.495 128.400 120.300 -0.658 0.000 2.426 42 Y HA 0.281 4.831 4.550 -0.000 0.000 0.325 42 Y C -1.896 173.667 175.900 -0.562 0.000 0.989 42 Y CA -3.285 54.539 58.100 -0.460 0.000 1.284 42 Y CB 0.979 39.182 38.460 -0.430 0.000 1.104 42 Y HN 0.172 nan 8.280 nan 0.000 0.481 43 P HA -0.204 nan 4.420 nan 0.000 0.216 43 P C 0.960 177.990 177.300 -0.450 0.000 1.154 43 P CA 2.007 64.971 63.100 -0.227 0.000 0.865 43 P CB 0.598 32.284 31.700 -0.024 0.000 0.789 44 E N -0.742 118.988 120.200 -0.783 0.000 2.110 44 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 44 E C 2.112 178.297 176.600 -0.692 0.000 0.988 44 E CA 1.535 57.485 56.400 -0.751 0.000 0.804 44 E CB -1.052 28.110 29.700 -0.897 0.000 0.745 44 E HN 0.173 nan 8.360 nan 0.000 0.458 45 A N 0.702 122.968 122.820 -0.925 0.000 1.929 45 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 45 A C 2.329 179.654 177.584 -0.430 0.000 1.176 45 A CA 1.548 53.270 52.037 -0.525 0.000 0.628 45 A CB -0.687 18.078 19.000 -0.391 0.000 0.816 45 A HN 0.280 nan 8.150 nan 0.000 0.444 46 A N -0.426 122.082 122.820 -0.521 0.000 1.877 46 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 46 A C 2.446 179.950 177.584 -0.133 0.000 1.186 46 A CA 2.076 53.916 52.037 -0.328 0.000 0.620 46 A CB -0.886 17.997 19.000 -0.195 0.000 0.822 46 A HN 0.434 nan 8.150 nan 0.000 0.443 47 S N -0.114 115.499 115.700 -0.144 0.000 2.368 47 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 47 S C 2.025 176.594 174.600 -0.051 0.000 1.030 47 S CA 1.210 59.367 58.200 -0.072 0.000 0.999 47 S CB -0.504 62.642 63.200 -0.089 0.000 0.844 47 S HN 0.737 nan 8.310 nan 0.000 0.459 48 N N 1.127 119.769 118.700 -0.097 0.000 2.142 48 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 48 N C 1.841 177.364 175.510 0.021 0.000 1.023 48 N CA 1.128 54.150 53.050 -0.045 0.000 0.852 48 N CB -0.179 38.251 38.487 -0.095 0.000 0.998 48 N HN 0.388 nan 8.380 nan 0.000 0.424 49 A N 0.971 123.782 122.820 -0.016 0.000 1.930 49 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 49 A C 2.029 179.674 177.584 0.102 0.000 1.175 49 A CA 1.265 53.334 52.037 0.053 0.000 0.627 49 A CB -0.543 18.451 19.000 -0.010 0.000 0.815 49 A HN 0.490 nan 8.150 nan 0.000 0.443 50 E N -0.249 119.992 120.200 0.069 0.000 2.051 50 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 50 E C 2.285 178.943 176.600 0.098 0.000 0.991 50 E CA 1.120 57.572 56.400 0.085 0.000 0.799 50 E CB -0.100 29.642 29.700 0.070 0.000 0.748 50 E HN 0.573 nan 8.360 nan 0.000 0.449 51 R N -0.168 120.395 120.500 0.105 0.000 2.091 51 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 51 R C 2.294 178.713 176.300 0.198 0.000 1.136 51 R CA 1.662 57.839 56.100 0.129 0.000 0.959 51 R CB -0.507 29.868 30.300 0.124 0.000 0.856 51 R HN 0.503 nan 8.270 nan 0.000 0.437 52 W N 0.921 122.241 121.300 0.033 0.000 2.409 52 W HA -0.117 4.543 4.660 -0.000 0.000 0.299 52 W C 1.993 178.579 176.519 0.111 0.000 1.203 52 W CA 1.143 58.531 57.345 0.071 0.000 1.298 52 W CB -0.070 29.421 29.460 0.052 0.000 1.127 52 W HN 0.143 nan 8.180 nan 0.000 0.528 53 A N 1.092 123.903 122.820 -0.015 0.000 1.940 53 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 53 A C 1.545 179.150 177.584 0.035 0.000 1.176 53 A CA 1.866 53.803 52.037 -0.166 0.000 0.631 53 A CB -1.105 17.829 19.000 -0.110 0.000 0.814 53 A HN 0.341 nan 8.150 nan 0.000 0.446 54 N N -0.029 118.684 118.700 0.022 0.000 2.550 54 N HA -0.086 4.653 4.740 -0.000 0.000 0.186 54 N C 1.611 177.090 175.510 -0.052 0.000 1.110 54 N CA 1.537 54.597 53.050 0.017 0.000 0.912 54 N CB -0.482 38.028 38.487 0.039 0.000 0.968 54 N HN 0.750 nan 8.380 nan 0.000 0.448 55 T N -3.427 111.035 114.554 -0.154 0.000 3.055 55 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 55 T C 1.276 175.829 174.700 -0.246 0.000 1.111 55 T CA 0.184 62.129 62.100 -0.258 0.000 1.118 55 T CB -0.548 67.975 68.868 -0.575 0.000 0.909 55 T HN 0.230 nan 8.240 nan 0.000 0.501 56 c N 2.390 120.900 118.600 -0.150 0.000 4.274 56 c HA -0.186 4.384 4.570 -0.000 0.000 0.297 56 c C 2.189 176.035 174.090 -0.407 0.000 1.446 56 c CA 0.691 56.907 56.329 -0.189 0.000 2.016 56 c CB -3.157 39.247 42.510 -0.176 0.000 1.273 56 c HN 0.900 nan 8.230 nan 0.000 0.782 57 S N -1.173 114.210 115.700 -0.528 0.000 2.489 57 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 57 S C 0.803 175.042 174.600 -0.601 0.000 0.995 57 S CA 0.882 58.787 58.200 -0.491 0.000 0.934 57 S CB -0.157 62.772 63.200 -0.451 0.000 0.771 57 S HN 0.927 nan 8.310 nan 0.000 0.522 58 L N 1.033 121.506 121.223 -1.249 0.000 3.678 58 L HA -0.163 4.177 4.340 -0.000 0.000 0.425 58 L C -0.007 176.586 176.870 -0.461 0.000 1.240 58 L CA 0.956 55.103 54.840 -1.155 0.000 0.876 58 L CB -2.752 38.922 42.059 -0.643 0.000 1.766 58 L HN 0.653 nan 8.230 nan 0.000 0.917 59 N N -2.054 116.548 118.700 -0.162 0.000 2.972 59 N HA 0.464 5.203 4.740 -0.000 0.000 0.262 59 N C -0.734 175.015 175.510 0.398 0.000 1.478 59 N CA -0.938 52.145 53.050 0.056 0.000 0.841 59 N CB 1.141 39.708 38.487 0.132 0.000 1.512 59 N HN 0.226 nan 8.380 nan 0.000 0.548 60 H N 0.109 119.441 119.070 0.437 0.000 2.548 60 H HA 0.208 4.763 4.556 -0.000 0.000 0.331 60 H C -0.105 175.222 175.328 -0.002 0.000 1.093 60 H CA -0.247 55.967 56.048 0.276 0.000 1.367 60 H CB 1.062 30.889 29.762 0.107 0.000 1.455 60 H HN 0.522 nan 8.280 nan 0.000 0.519 61 S N 4.059 119.421 115.700 -0.563 0.000 2.592 61 S HA 0.254 4.724 4.470 -0.000 0.000 0.271 61 S C -2.371 171.907 174.600 -0.537 0.000 1.326 61 S CA -1.337 56.066 58.200 -1.330 0.000 1.024 61 S CB 1.108 63.125 63.200 -1.972 0.000 0.921 61 S HN 0.447 nan 8.310 nan 0.000 0.527 62 P HA 0.232 nan 4.420 nan 0.000 0.272 62 P C -0.096 177.081 177.300 -0.206 0.000 1.223 62 P CA -0.199 62.774 63.100 -0.211 0.000 0.784 62 P CB 0.508 32.127 31.700 -0.135 0.000 0.923 63 D N 1.513 121.823 120.400 -0.150 0.000 2.133 63 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 63 D C 1.400 177.631 176.300 -0.115 0.000 0.997 63 D CA 1.796 55.716 54.000 -0.134 0.000 0.840 63 D CB -0.836 39.898 40.800 -0.110 0.000 0.947 63 D HN 0.568 nan 8.370 nan 0.000 0.452 64 N N 0.040 118.683 118.700 -0.094 0.000 2.609 64 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 64 N C 1.054 176.520 175.510 -0.074 0.000 1.157 64 N CA 0.418 53.426 53.050 -0.070 0.000 0.918 64 N CB -0.142 38.317 38.487 -0.048 0.000 0.978 64 N HN 0.139 nan 8.380 nan 0.000 0.448 65 L N -0.553 120.603 121.223 -0.112 0.000 2.728 65 L HA 0.300 4.640 4.340 -0.000 0.000 0.238 65 L C 0.620 177.419 176.870 -0.118 0.000 1.143 65 L CA 0.313 55.089 54.840 -0.107 0.000 0.937 65 L CB -0.152 41.817 42.059 -0.151 0.000 1.225 65 L HN 0.258 nan 8.230 nan 0.000 0.507 66 R N -0.900 119.527 120.500 -0.122 0.000 2.662 66 R HA 0.271 4.611 4.340 -0.000 0.000 0.396 66 R C -0.298 175.949 176.300 -0.089 0.000 1.096 66 R CA -0.092 55.938 56.100 -0.116 0.000 1.081 66 R CB 1.323 31.537 30.300 -0.143 0.000 1.382 66 R HN -0.103 nan 8.270 nan 0.000 0.580 67 V N 3.105 122.978 119.914 -0.070 0.000 2.320 67 V HA 0.285 4.405 4.120 -0.000 0.000 0.265 67 V C -0.044 176.028 176.094 -0.036 0.000 1.048 67 V CA -0.290 61.978 62.300 -0.053 0.000 0.865 67 V CB 1.009 32.807 31.823 -0.042 0.000 1.043 67 V HN 0.224 nan 8.190 nan 0.000 0.474 68 L N 4.182 125.391 121.223 -0.023 0.000 2.296 68 L HA 0.523 4.863 4.340 -0.000 0.000 0.286 68 L C 0.797 177.696 176.870 0.048 0.000 1.023 68 L CA -0.562 54.282 54.840 0.006 0.000 0.812 68 L CB 1.068 43.138 42.059 0.018 0.000 1.223 68 L HN 0.645 nan 8.230 nan 0.000 0.421 69 E N 2.570 122.796 120.200 0.043 0.000 2.440 69 E HA -0.283 4.066 4.350 -0.000 0.000 0.246 69 E C 1.079 177.706 176.600 0.045 0.000 1.165 69 E CA 0.549 56.984 56.400 0.059 0.000 0.726 69 E CB -1.025 28.743 29.700 0.113 0.000 1.271 69 E HN 1.182 nan 8.360 nan 0.000 0.397 70 G N -0.758 108.056 108.800 0.022 0.000 2.179 70 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 70 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 70 G C 0.197 175.095 174.900 -0.003 0.000 0.977 70 G CA 0.341 45.450 45.100 0.015 0.000 0.641 70 G HN 0.326 nan 8.290 nan 0.000 0.533 71 I N 0.776 121.332 120.570 -0.023 0.000 2.378 71 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 71 I C 0.504 176.556 176.117 -0.108 0.000 0.992 71 I CA -1.374 59.869 61.300 -0.096 0.000 1.154 71 I CB 1.470 39.385 38.000 -0.142 0.000 1.315 71 I HN 0.178 nan 8.210 nan 0.000 0.448 72 Q N 4.875 124.596 119.800 -0.133 0.000 2.286 72 Q HA 0.206 4.546 4.340 -0.000 0.000 0.267 72 Q C -1.027 174.885 176.000 -0.148 0.000 1.028 72 Q CA 0.267 55.999 55.803 -0.119 0.000 0.901 72 Q CB 0.604 29.281 28.738 -0.101 0.000 1.183 72 Q HN 0.695 nan 8.270 nan 0.000 0.392 73 c N 3.203 121.729 118.600 -0.123 0.000 2.399 73 c HA 0.964 5.534 4.570 -0.000 0.000 0.348 73 c C 0.869 174.887 174.090 -0.121 0.000 1.183 73 c CA -0.333 55.924 56.329 -0.119 0.000 2.023 73 c CB 1.183 43.643 42.510 -0.083 0.000 2.361 73 c HN 1.001 nan 8.230 nan 0.000 0.521 74 G N 0.233 108.973 108.800 -0.100 0.000 2.642 74 G HA2 0.780 4.739 3.960 -0.000 0.000 0.291 74 G HA3 0.780 4.739 3.960 -0.000 0.000 0.291 74 G C -1.153 173.750 174.900 0.005 0.000 1.345 74 G CA -0.322 44.714 45.100 -0.108 0.000 1.043 74 G HN 0.908 nan 8.290 nan 0.000 0.528 75 E N -2.139 118.067 120.200 0.010 0.000 2.388 75 E HA 0.572 4.921 4.350 -0.000 0.000 0.281 75 E C -1.647 174.994 176.600 0.068 0.000 1.046 75 E CA -0.867 55.593 56.400 0.100 0.000 0.825 75 E CB 1.266 30.986 29.700 0.034 0.000 1.243 75 E HN 0.327 nan 8.360 nan 0.000 0.438 76 S N 1.219 116.973 115.700 0.091 0.000 2.526 76 S HA 0.728 5.198 4.470 -0.000 0.000 0.293 76 S C -0.468 174.282 174.600 0.250 0.000 1.092 76 S CA -0.781 57.384 58.200 -0.058 0.000 0.980 76 S CB 0.835 63.536 63.200 -0.832 0.000 1.048 76 S HN 0.577 nan 8.310 nan 0.000 0.483 77 I N -0.148 120.750 120.570 0.547 0.000 3.002 77 I HA 0.808 4.978 4.170 -0.000 0.000 0.310 77 I C -1.775 174.937 176.117 0.991 0.000 1.087 77 I CA -1.061 60.697 61.300 0.764 0.000 1.017 77 I CB 2.033 40.416 38.000 0.638 0.000 1.226 77 I HN 0.659 nan 8.210 nan 0.000 0.443 78 Y N 2.838 123.594 120.300 0.760 0.000 2.482 78 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 78 Y C -1.566 174.700 175.900 0.609 0.000 1.091 78 Y CA -0.824 57.606 58.100 0.549 0.000 1.027 78 Y CB 2.304 40.879 38.460 0.192 0.000 1.306 78 Y HN 0.641 nan 8.280 nan 0.000 0.446 79 M N 3.917 123.577 119.600 0.099 0.000 2.393 79 M HA 0.623 5.103 4.480 -0.000 0.000 0.316 79 M C -0.864 175.681 176.300 0.408 0.000 1.087 79 M CA -0.247 55.280 55.300 0.378 0.000 0.937 79 M CB 2.159 34.908 32.600 0.249 0.000 1.668 79 M HN 0.450 nan 8.290 nan 0.000 0.438 80 S N -0.202 115.821 115.700 0.537 0.000 2.536 80 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 80 S C 0.490 175.066 174.600 -0.041 0.000 1.134 80 S CA -0.460 57.855 58.200 0.192 0.000 0.897 80 S CB 1.721 65.122 63.200 0.335 0.000 1.094 80 S HN 0.744 nan 8.310 nan 0.000 0.473 81 S N 2.932 118.161 115.700 -0.785 0.000 2.387 81 S HA 0.121 4.591 4.470 -0.000 0.000 0.226 81 S C 0.552 175.126 174.600 -0.045 0.000 1.026 81 S CA 0.900 58.707 58.200 -0.655 0.000 0.972 81 S CB -0.366 62.250 63.200 -0.975 0.000 0.814 81 S HN 0.716 nan 8.310 nan 0.000 0.477 82 N N 0.774 119.408 118.700 -0.111 0.000 2.404 82 N HA 0.573 5.312 4.740 -0.000 0.000 0.297 82 N C -0.746 174.507 175.510 -0.428 0.000 1.163 82 N CA -0.154 52.802 53.050 -0.158 0.000 0.864 82 N CB 1.521 39.907 38.487 -0.168 0.000 1.247 82 N HN 0.293 nan 8.380 nan 0.000 0.510 83 A N 1.359 123.648 122.820 -0.884 0.000 2.477 83 A HA 0.383 4.703 4.320 -0.000 0.000 0.246 83 A C 0.254 177.636 177.584 -0.337 0.000 1.078 83 A CA 0.036 51.534 52.037 -0.897 0.000 0.770 83 A CB 0.188 18.716 19.000 -0.786 0.000 1.011 83 A HN 0.576 nan 8.150 nan 0.000 0.494 84 R N 0.519 120.912 120.500 -0.179 0.000 2.854 84 R HA 0.574 4.914 4.340 -0.000 0.000 0.271 84 R C -0.248 175.899 176.300 -0.256 0.000 0.994 84 R CA -0.470 55.478 56.100 -0.253 0.000 0.945 84 R CB 1.694 31.747 30.300 -0.413 0.000 1.194 84 R HN 0.823 nan 8.270 nan 0.000 0.476 85 T N -2.613 111.798 114.554 -0.239 0.000 2.882 85 T HA 0.115 4.465 4.350 -0.000 0.000 0.287 85 T C 0.826 175.376 174.700 -0.250 0.000 1.014 85 T CA -0.576 61.429 62.100 -0.158 0.000 1.049 85 T CB 0.723 69.552 68.868 -0.064 0.000 1.001 85 T HN 0.638 nan 8.240 nan 0.000 0.525 86 W N 1.054 122.309 121.300 -0.075 0.000 2.374 86 W HA -0.031 4.628 4.660 -0.000 0.000 0.288 86 W C 2.836 179.252 176.519 -0.171 0.000 1.218 86 W CA 1.124 58.403 57.345 -0.111 0.000 1.245 86 W CB -0.778 28.694 29.460 0.021 0.000 1.126 86 W HN 0.737 nan 8.180 nan 0.000 0.545 87 T N 0.135 114.750 114.554 0.102 0.000 2.746 87 T HA -0.216 4.133 4.350 -0.000 0.000 0.267 87 T C 1.362 176.069 174.700 0.012 0.000 1.039 87 T CA 1.756 63.888 62.100 0.052 0.000 1.142 87 T CB -0.284 68.641 68.868 0.095 0.000 0.866 87 T HN 0.258 nan 8.240 nan 0.000 0.444 88 E N 0.448 120.595 120.200 -0.088 0.000 2.077 88 E HA -0.095 4.254 4.350 -0.000 0.000 0.193 88 E C 2.228 178.616 176.600 -0.353 0.000 0.989 88 E CA 0.872 57.173 56.400 -0.165 0.000 0.800 88 E CB -0.150 29.404 29.700 -0.244 0.000 0.746 88 E HN 0.343 nan 8.360 nan 0.000 0.452 89 I N 1.179 121.384 120.570 -0.608 0.000 2.142 89 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 89 I C 2.481 178.078 176.117 -0.868 0.000 1.078 89 I CA 1.375 62.055 61.300 -1.034 0.000 1.343 89 I CB -1.005 36.203 38.000 -1.320 0.000 1.046 89 I HN 0.152 nan 8.210 nan 0.000 0.405 90 I N -0.035 120.254 120.570 -0.468 0.000 2.264 90 I HA -0.320 3.849 4.170 -0.000 0.000 0.248 90 I C 2.649 178.732 176.117 -0.057 0.000 1.111 90 I CA 1.209 62.412 61.300 -0.162 0.000 1.382 90 I CB -0.595 37.353 38.000 -0.087 0.000 1.060 90 I HN 0.297 nan 8.210 nan 0.000 0.418 91 H N 0.498 119.542 119.070 -0.044 0.000 2.423 91 H HA -0.021 4.534 4.556 -0.000 0.000 0.297 91 H C 2.386 177.784 175.328 0.116 0.000 1.075 91 H CA 1.229 57.319 56.048 0.071 0.000 1.342 91 H CB -0.031 29.739 29.762 0.013 0.000 1.395 91 H HN 0.335 nan 8.280 nan 0.000 0.530 92 L N -0.849 120.405 121.223 0.051 0.000 2.093 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 92 L C 2.479 179.485 176.870 0.226 0.000 1.085 92 L CA 0.625 55.489 54.840 0.040 0.000 0.755 92 L CB -0.300 41.642 42.059 -0.195 0.000 0.904 92 L HN 0.301 nan 8.230 nan 0.000 0.435 93 W N -0.233 121.160 121.300 0.155 0.000 2.381 93 W HA -0.169 4.491 4.660 -0.000 0.000 0.301 93 W C 2.702 179.421 176.519 0.333 0.000 1.205 93 W CA 1.374 58.858 57.345 0.231 0.000 1.285 93 W CB -1.061 28.569 29.460 0.284 0.000 1.133 93 W HN 0.315 nan 8.180 nan 0.000 0.521 94 H N 0.386 119.752 119.070 0.492 0.000 2.423 94 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 94 H C 1.541 177.183 175.328 0.523 0.000 1.075 94 H CA 2.023 58.380 56.048 0.515 0.000 1.342 94 H CB -0.297 29.693 29.762 0.381 0.000 1.395 94 H HN -0.196 nan 8.280 nan 0.000 0.530 95 D N 0.694 121.323 120.400 0.381 0.000 2.315 95 D HA -0.152 4.488 4.640 -0.000 0.000 0.211 95 D C 1.465 177.709 176.300 -0.094 0.000 0.977 95 D CA 1.013 55.113 54.000 0.166 0.000 0.894 95 D CB -0.194 40.690 40.800 0.141 0.000 0.910 95 D HN 0.665 nan 8.370 nan 0.000 0.490 96 E N -0.378 119.854 120.200 0.053 0.000 2.401 96 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 96 E C 1.686 178.170 176.600 -0.192 0.000 1.023 96 E CA 0.216 56.625 56.400 0.015 0.000 0.859 96 E CB -0.279 29.551 29.700 0.216 0.000 0.780 96 E HN 0.636 nan 8.360 nan 0.000 0.523 97 Y N 0.580 120.562 120.300 -0.530 0.000 2.403 97 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 97 Y C 1.537 177.286 175.900 -0.251 0.000 1.143 97 Y CA 0.755 58.348 58.100 -0.846 0.000 1.257 97 Y CB -0.251 37.508 38.460 -1.169 0.000 0.984 97 Y HN -0.179 nan 8.280 nan 0.000 0.550 98 K N 0.720 120.585 120.400 -0.891 0.000 2.280 98 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 98 K C 0.369 176.851 176.600 -0.197 0.000 1.047 98 K CA 1.530 57.470 56.287 -0.579 0.000 0.942 98 K CB -0.289 31.883 32.500 -0.547 0.000 0.739 98 K HN 0.580 nan 8.250 nan 0.000 0.457 99 N N -0.335 118.303 118.700 -0.103 0.000 2.338 99 N HA 0.104 4.843 4.740 -0.000 0.000 0.251 99 N C -1.262 174.314 175.510 0.111 0.000 1.199 99 N CA -0.351 52.703 53.050 0.006 0.000 0.879 99 N CB 0.460 38.962 38.487 0.024 0.000 1.159 99 N HN -0.033 nan 8.380 nan 0.000 0.514 100 F N 1.050 120.971 119.950 -0.049 0.000 2.547 100 F HA 0.509 5.036 4.527 -0.000 0.000 0.316 100 F C -1.212 174.622 175.800 0.057 0.000 1.121 100 F CA -0.835 57.179 58.000 0.023 0.000 0.911 100 F CB 1.275 40.309 39.000 0.057 0.000 1.179 100 F HN -0.329 nan 8.300 nan 0.000 0.443 101 V N 6.889 126.360 119.914 -0.739 0.000 2.407 101 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 101 V C -0.854 174.781 176.094 -0.765 0.000 1.018 101 V CA -0.953 61.069 62.300 -0.464 0.000 0.842 101 V CB 1.189 32.871 31.823 -0.236 0.000 0.996 101 V HN 0.707 nan 8.190 nan 0.000 0.426 102 Y N 4.325 124.382 120.300 -0.404 0.000 2.810 102 Y HA 0.350 4.900 4.550 -0.000 0.000 0.332 102 Y C 1.391 177.175 175.900 -0.195 0.000 1.243 102 Y CA 1.814 59.799 58.100 -0.191 0.000 1.537 102 Y CB 0.590 39.089 38.460 0.064 0.000 1.265 102 Y HN 0.983 nan 8.280 nan 0.000 0.572 103 G N 2.876 111.298 108.800 -0.631 0.000 2.284 103 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.247 103 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.247 103 G C 0.580 175.342 174.900 -0.230 0.000 1.012 103 G CA 0.517 45.409 45.100 -0.346 0.000 0.618 103 G HN 0.719 nan 8.290 nan 0.000 0.521 104 V N 0.014 119.759 119.914 -0.282 0.000 2.806 104 V HA 0.610 4.730 4.120 -0.000 0.000 0.239 104 V C 1.992 177.950 176.094 -0.227 0.000 1.113 104 V CA 2.203 64.376 62.300 -0.211 0.000 1.137 104 V CB -0.017 31.695 31.823 -0.184 0.000 0.865 104 V HN 2.169 nan 8.190 nan 0.000 0.482 105 G N 0.085 108.633 108.800 -0.420 0.000 2.418 105 G HA2 0.131 4.090 3.960 -0.000 0.000 0.206 105 G HA3 0.131 4.090 3.960 -0.000 0.000 0.206 105 G C 0.103 174.901 174.900 -0.170 0.000 1.202 105 G CA -0.154 44.806 45.100 -0.234 0.000 1.061 105 G HN 1.239 nan 8.290 nan 0.000 0.563 106 A N -0.428 122.415 122.820 0.038 0.000 2.567 106 A HA 0.551 4.871 4.320 -0.000 0.000 0.240 106 A C 0.792 178.370 177.584 -0.009 0.000 1.053 106 A CA 1.881 53.957 52.037 0.064 0.000 0.755 106 A CB 0.209 19.254 19.000 0.074 0.000 0.978 106 A HN 2.231 nan 8.150 nan 0.000 0.507 107 S N 4.296 119.995 115.700 -0.002 0.000 2.775 107 S HA 0.570 5.040 4.470 -0.000 0.000 0.277 107 S C -2.696 171.902 174.600 -0.003 0.000 1.156 107 S CA -1.140 57.047 58.200 -0.021 0.000 1.081 107 S CB 1.098 64.266 63.200 -0.054 0.000 1.054 107 S HN 0.666 nan 8.310 nan 0.000 0.482 108 P HA 0.326 nan 4.420 nan 0.000 0.272 108 P C -2.838 174.466 177.300 0.008 0.000 1.240 108 P CA -1.474 61.626 63.100 0.000 0.000 0.791 108 P CB -0.380 31.322 31.700 0.003 0.000 0.978 109 P HA -0.021 nan 4.420 nan 0.000 0.265 109 P C 0.897 178.206 177.300 0.016 0.000 1.193 109 P CA 1.143 64.247 63.100 0.007 0.000 0.765 109 P CB -0.009 31.690 31.700 -0.001 0.000 0.823 110 G N 1.665 110.479 108.800 0.024 0.000 2.259 110 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 110 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 110 G C 0.356 175.282 174.900 0.044 0.000 1.001 110 G CA -0.012 45.105 45.100 0.028 0.000 0.627 110 G HN 0.608 nan 8.290 nan 0.000 0.501 111 S N -0.058 115.673 115.700 0.052 0.000 2.573 111 S HA 0.445 4.914 4.470 -0.000 0.000 0.277 111 S C 0.581 175.238 174.600 0.096 0.000 1.346 111 S CA 0.021 58.264 58.200 0.072 0.000 1.034 111 S CB 1.959 65.202 63.200 0.072 0.000 0.879 111 S HN 0.747 nan 8.310 nan 0.000 0.528 112 V N 2.625 122.611 119.914 0.120 0.000 2.432 112 V HA 0.361 4.481 4.120 -0.000 0.000 0.275 112 V C 1.147 177.353 176.094 0.187 0.000 1.043 112 V CA 0.068 62.457 62.300 0.147 0.000 0.925 112 V CB 0.909 32.850 31.823 0.197 0.000 0.985 112 V HN 1.173 nan 8.190 nan 0.000 0.466 113 T N -0.146 114.511 114.554 0.171 0.000 3.087 113 T HA 0.122 4.472 4.350 -0.000 0.000 0.283 113 T C 1.651 176.421 174.700 0.117 0.000 0.956 113 T CA 0.523 62.751 62.100 0.213 0.000 0.894 113 T CB 0.431 69.501 68.868 0.337 0.000 1.160 113 T HN 0.633 nan 8.240 nan 0.000 0.532 114 G N 1.172 109.956 108.800 -0.027 0.000 2.462 114 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 114 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 114 G C 1.154 175.871 174.900 -0.304 0.000 1.121 114 G CA 0.945 45.918 45.100 -0.210 0.000 0.758 114 G HN 0.666 nan 8.290 nan 0.000 0.559 115 H N -2.071 116.989 119.070 -0.016 0.000 2.395 115 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 115 H C 2.054 177.402 175.328 0.034 0.000 1.070 115 H CA 1.322 57.323 56.048 -0.077 0.000 1.356 115 H CB -0.201 29.569 29.762 0.013 0.000 1.401 115 H HN 0.425 nan 8.280 nan 0.000 0.524 116 Y N 1.831 122.201 120.300 0.116 0.000 2.184 116 Y HA -0.219 4.330 4.550 -0.000 0.000 0.290 116 Y C 2.592 178.479 175.900 -0.021 0.000 1.129 116 Y CA 1.743 59.886 58.100 0.070 0.000 1.144 116 Y CB -0.702 37.757 38.460 -0.003 0.000 0.995 116 Y HN 0.251 nan 8.280 nan 0.000 0.513 117 T N -1.626 112.724 114.554 -0.340 0.000 2.881 117 T HA -0.228 4.122 4.350 -0.000 0.000 0.270 117 T C 1.697 176.322 174.700 -0.125 0.000 1.068 117 T CA 1.511 63.398 62.100 -0.354 0.000 1.131 117 T CB -0.427 68.358 68.868 -0.138 0.000 0.871 117 T HN 0.400 nan 8.240 nan 0.000 0.479 118 Q N 1.144 120.803 119.800 -0.235 0.000 2.137 118 Q HA 0.178 4.518 4.340 -0.000 0.000 0.198 118 Q C 2.076 177.884 176.000 -0.319 0.000 0.960 118 Q CA 1.148 56.732 55.803 -0.365 0.000 0.847 118 Q CB -0.662 27.683 28.738 -0.656 0.000 0.915 118 Q HN 0.681 nan 8.270 nan 0.000 0.448 119 I N 0.150 120.605 120.570 -0.193 0.000 2.361 119 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 119 I C 1.389 177.546 176.117 0.067 0.000 1.133 119 I CA 1.208 62.542 61.300 0.057 0.000 1.413 119 I CB -0.011 38.097 38.000 0.181 0.000 1.073 119 I HN 0.199 nan 8.210 nan 0.000 0.424 120 V N -3.552 116.316 119.914 -0.076 0.000 3.177 120 V HA 0.139 4.259 4.120 -0.000 0.000 0.342 120 V C 0.271 176.454 176.094 0.148 0.000 1.379 120 V CA -0.778 61.523 62.300 0.002 0.000 1.191 120 V CB -0.661 31.094 31.823 -0.112 0.000 1.167 120 V HN 0.296 nan 8.190 nan 0.000 0.471 121 W N 2.557 123.834 121.300 -0.039 0.000 2.446 121 W HA 0.207 4.867 4.660 -0.000 0.000 0.316 121 W C 1.428 177.980 176.519 0.054 0.000 1.376 121 W CA -0.263 57.089 57.345 0.012 0.000 1.300 121 W CB 0.845 30.237 29.460 -0.114 0.000 1.351 121 W HN 0.723 nan 8.180 nan 0.000 0.530 122 Y N 2.863 123.018 120.300 -0.242 0.000 2.151 122 Y HA -0.327 4.223 4.550 -0.000 0.000 0.284 122 Y C 2.043 177.964 175.900 0.035 0.000 1.166 122 Y CA 2.304 60.351 58.100 -0.088 0.000 1.163 122 Y CB -0.723 37.666 38.460 -0.118 0.000 0.974 122 Y HN 0.498 nan 8.280 nan 0.000 0.511 123 Q N 0.528 119.653 119.800 -1.125 0.000 2.378 123 Q HA 0.014 4.353 4.340 -0.000 0.000 0.205 123 Q C -0.033 175.987 176.000 0.033 0.000 0.954 123 Q CA 0.726 56.174 55.803 -0.592 0.000 0.901 123 Q CB 0.072 28.460 28.738 -0.584 0.000 0.981 123 Q HN 0.464 nan 8.270 nan 0.000 0.483 124 T N 1.158 115.804 114.554 0.153 0.000 2.752 124 T HA 0.049 4.398 4.350 -0.000 0.000 0.295 124 T C -0.103 174.701 174.700 0.174 0.000 0.923 124 T CA -0.126 62.059 62.100 0.142 0.000 1.112 124 T CB 0.259 69.213 68.868 0.143 0.000 0.884 124 T HN 0.360 nan 8.240 nan 0.000 0.525 125 Y N 1.311 121.615 120.300 0.007 0.000 2.563 125 Y HA 0.550 5.100 4.550 -0.000 0.000 0.250 125 Y C 0.243 176.116 175.900 -0.045 0.000 1.126 125 Y CA -1.046 57.052 58.100 -0.004 0.000 1.231 125 Y CB 0.498 38.953 38.460 -0.009 0.000 1.288 125 Y HN 0.274 nan 8.280 nan 0.000 0.537 126 R N 1.565 121.773 120.500 -0.486 0.000 2.628 126 R HA 0.856 5.196 4.340 -0.000 0.000 0.288 126 R C -1.413 174.704 176.300 -0.304 0.000 0.980 126 R CA -0.718 55.096 56.100 -0.477 0.000 0.891 126 R CB 2.129 31.905 30.300 -0.872 0.000 1.188 126 R HN 0.310 nan 8.270 nan 0.000 0.450 127 A N 1.079 123.700 122.820 -0.331 0.000 2.486 127 A HA 0.848 5.168 4.320 -0.000 0.000 0.300 127 A C -1.074 176.029 177.584 -0.801 0.000 1.048 127 A CA -0.744 50.972 52.037 -0.534 0.000 0.696 127 A CB 2.195 20.829 19.000 -0.609 0.000 1.278 127 A HN 0.757 nan 8.150 nan 0.000 0.405 128 G N -0.189 108.076 108.800 -0.892 0.000 2.731 128 G HA2 0.586 4.546 3.960 -0.000 0.000 0.298 128 G HA3 0.586 4.546 3.960 -0.000 0.000 0.298 128 G C -0.869 173.590 174.900 -0.735 0.000 1.424 128 G CA -0.321 44.017 45.100 -1.269 0.000 1.029 128 G HN 1.183 nan 8.290 nan 0.000 0.518 129 c N 0.090 118.364 118.600 -0.543 0.000 3.213 129 c HA 1.049 5.619 4.570 -0.000 0.000 0.319 129 c C 0.194 174.329 174.090 0.074 0.000 1.386 129 c CA -0.276 55.961 56.329 -0.153 0.000 1.494 129 c CB 1.374 43.681 42.510 -0.338 0.000 1.905 129 c HN 1.453 nan 8.230 nan 0.000 0.456 130 A N -0.190 122.790 122.820 0.267 0.000 2.605 130 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 130 A C -1.794 176.077 177.584 0.479 0.000 1.062 130 A CA -0.373 51.868 52.037 0.340 0.000 0.682 130 A CB 1.191 20.300 19.000 0.182 0.000 1.278 130 A HN 1.731 nan 8.150 nan 0.000 0.410 131 V N 1.459 121.581 119.914 0.347 0.000 2.656 131 V HA 0.862 4.981 4.120 -0.000 0.000 0.307 131 V C -0.265 175.975 176.094 0.243 0.000 1.051 131 V CA 0.343 62.690 62.300 0.077 0.000 0.893 131 V CB 2.089 33.746 31.823 -0.276 0.000 0.999 131 V HN 1.851 nan 8.190 nan 0.000 0.426 132 S N 5.541 121.392 115.700 0.253 0.000 2.600 132 S HA 0.670 5.140 4.470 -0.000 0.000 0.300 132 S C -1.172 173.545 174.600 0.195 0.000 1.087 132 S CA -0.615 57.796 58.200 0.351 0.000 0.965 132 S CB 1.737 65.051 63.200 0.190 0.000 1.089 132 S HN 1.028 nan 8.310 nan 0.000 0.496 133 Y N 0.795 120.882 120.300 -0.356 0.000 2.335 133 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 133 Y C -0.882 174.777 175.900 -0.401 0.000 0.987 133 Y CA -1.690 55.974 58.100 -0.728 0.000 1.140 133 Y CB 0.625 38.332 38.460 -1.255 0.000 1.173 133 Y HN 0.886 nan 8.280 nan 0.000 0.486 134 c N 10.031 128.195 118.600 -0.726 0.000 2.955 134 c HA 0.258 4.828 4.570 -0.000 0.000 0.262 134 c C -1.243 172.459 174.090 -0.648 0.000 1.279 134 c CA -1.196 54.793 56.329 -0.566 0.000 1.615 134 c CB -0.078 42.252 42.510 -0.301 0.000 1.755 134 c HN 0.733 nan 8.230 nan 0.000 0.452 135 P HA -0.118 nan 4.420 nan 0.000 0.217 135 P C 1.408 178.523 177.300 -0.307 0.000 1.148 135 P CA 1.544 64.291 63.100 -0.588 0.000 0.828 135 P CB 0.167 31.559 31.700 -0.512 0.000 0.783 136 S N -1.831 113.708 115.700 -0.268 0.000 2.593 136 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 136 S C 0.961 175.460 174.600 -0.168 0.000 0.966 136 S CA 0.119 58.210 58.200 -0.181 0.000 0.914 136 S CB -0.260 62.847 63.200 -0.155 0.000 0.776 136 S HN 0.118 nan 8.310 nan 0.000 0.523 137 S N 0.981 116.562 115.700 -0.198 0.000 2.707 137 S HA 0.586 5.056 4.470 -0.000 0.000 0.276 137 S C 1.650 176.171 174.600 -0.133 0.000 1.179 137 S CA -0.176 57.914 58.200 -0.184 0.000 0.992 137 S CB 0.948 64.011 63.200 -0.228 0.000 1.030 137 S HN 0.331 nan 8.310 nan 0.000 0.554 138 A N 0.360 123.087 122.820 -0.154 0.000 1.892 138 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 138 A C 0.135 177.744 177.584 0.043 0.000 1.188 138 A CA 1.404 53.348 52.037 -0.155 0.000 0.631 138 A CB -0.384 18.409 19.000 -0.344 0.000 0.822 138 A HN 0.662 nan 8.150 nan 0.000 0.447 139 W N -2.162 119.070 121.300 -0.113 0.000 2.864 139 W HA 0.606 5.266 4.660 -0.000 0.000 0.343 139 W C 0.711 177.145 176.519 -0.141 0.000 1.109 139 W CA -1.097 56.208 57.345 -0.067 0.000 1.192 139 W CB 1.176 30.637 29.460 0.002 0.000 1.426 139 W HN 0.058 nan 8.180 nan 0.000 0.529 140 S N 0.720 116.430 115.700 0.018 0.000 2.528 140 S HA 0.029 4.499 4.470 -0.000 0.000 0.219 140 S C -0.288 173.986 174.600 -0.544 0.000 0.985 140 S CA 0.565 58.535 58.200 -0.385 0.000 0.914 140 S CB -0.192 62.664 63.200 -0.574 0.000 0.776 140 S HN 0.255 nan 8.310 nan 0.000 0.526 141 Y N 0.627 121.036 120.300 0.183 0.000 2.334 141 Y HA 0.505 5.055 4.550 -0.000 0.000 0.336 141 Y C -0.641 175.450 175.900 0.318 0.000 0.960 141 Y CA -1.201 57.023 58.100 0.206 0.000 1.164 141 Y CB 0.671 39.283 38.460 0.252 0.000 1.155 141 Y HN 0.108 nan 8.280 nan 0.000 0.478 142 F N 4.928 124.923 119.950 0.076 0.000 2.460 142 F HA 0.528 5.055 4.527 -0.000 0.000 0.341 142 F C -1.482 174.350 175.800 0.053 0.000 1.130 142 F CA -1.053 57.027 58.000 0.133 0.000 0.962 142 F CB 0.742 39.771 39.000 0.048 0.000 1.171 142 F HN 0.435 nan 8.300 nan 0.000 0.436 143 Y N 4.953 125.408 120.300 0.259 0.000 2.360 143 Y HA 0.620 5.169 4.550 -0.000 0.000 0.337 143 Y C -0.593 175.427 175.900 0.199 0.000 1.039 143 Y CA -1.002 57.185 58.100 0.145 0.000 1.109 143 Y CB 1.968 40.427 38.460 -0.002 0.000 1.201 143 Y HN 0.220 nan 8.280 nan 0.000 0.458 144 V N 2.878 123.049 119.914 0.429 0.000 2.569 144 V HA 0.351 4.470 4.120 -0.000 0.000 0.301 144 V C -0.957 175.392 176.094 0.426 0.000 1.044 144 V CA -0.895 61.614 62.300 0.347 0.000 0.874 144 V CB 1.617 33.487 31.823 0.079 0.000 1.002 144 V HN 0.871 nan 8.190 nan 0.000 0.424 145 c N 4.585 123.416 118.600 0.385 0.000 2.369 145 c HA 0.621 5.191 4.570 -0.000 0.000 0.322 145 c C -0.021 173.973 174.090 -0.160 0.000 1.258 145 c CA -0.627 55.748 56.329 0.076 0.000 1.487 145 c CB 1.389 44.005 42.510 0.176 0.000 2.165 145 c HN 0.891 nan 8.230 nan 0.000 0.483 146 Q N 1.782 121.392 119.800 -0.318 0.000 2.309 146 Q HA 0.563 4.903 4.340 -0.000 0.000 0.264 146 Q C -1.684 174.061 176.000 -0.424 0.000 1.008 146 Q CA -0.448 55.209 55.803 -0.243 0.000 0.853 146 Q CB 2.332 30.973 28.738 -0.162 0.000 1.314 146 Q HN 0.683 nan 8.270 nan 0.000 0.448 147 Y N -0.031 120.170 120.300 -0.165 0.000 2.409 147 Y HA 0.476 5.026 4.550 -0.000 0.000 0.343 147 Y C -0.462 175.317 175.900 -0.202 0.000 0.973 147 Y CA -0.797 57.191 58.100 -0.187 0.000 1.064 147 Y CB 1.636 39.991 38.460 -0.175 0.000 1.207 147 Y HN 0.562 nan 8.280 nan 0.000 0.452 148 c N 4.716 123.254 118.600 -0.102 0.000 2.535 148 c HA 0.527 5.097 4.570 -0.000 0.000 0.319 148 c C -2.383 171.517 174.090 -0.317 0.000 1.171 148 c CA -1.706 54.493 56.329 -0.217 0.000 1.394 148 c CB 1.987 44.351 42.510 -0.242 0.000 1.990 148 c HN 0.518 nan 8.230 nan 0.000 0.466 149 P HA 0.140 nan 4.420 nan 0.000 0.274 149 P C -0.109 177.061 177.300 -0.217 0.000 1.256 149 P CA 0.202 63.126 63.100 -0.293 0.000 0.795 149 P CB 0.670 32.083 31.700 -0.478 0.000 1.038 150 S N -0.431 115.123 115.700 -0.243 0.000 2.568 150 S HA 0.384 4.854 4.470 -0.000 0.000 0.282 150 S C 0.654 174.940 174.600 -0.524 0.000 1.338 150 S CA 0.018 58.042 58.200 -0.293 0.000 1.045 150 S CB -0.622 62.428 63.200 -0.251 0.000 0.873 150 S HN 0.614 nan 8.310 nan 0.000 0.516 151 G N 1.604 109.930 108.800 -0.790 0.000 2.642 151 G HA2 0.426 4.385 3.960 -0.000 0.000 0.291 151 G HA3 0.426 4.385 3.960 -0.000 0.000 0.291 151 G C -0.337 173.689 174.900 -1.456 0.000 1.345 151 G CA -0.806 43.211 45.100 -1.804 0.000 1.043 151 G HN 0.992 nan 8.290 nan 0.000 0.528 152 N N -1.710 115.782 118.700 -2.012 0.000 2.754 152 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 152 N C -0.330 174.894 175.510 -0.477 0.000 1.093 152 N CA 0.051 52.564 53.050 -0.894 0.000 0.699 152 N CB -1.006 37.159 38.487 -0.535 0.000 1.016 152 N HN 0.373 nan 8.380 nan 0.000 0.552 153 F N 2.338 121.988 119.950 -0.500 0.000 2.607 153 F HA -0.002 4.525 4.527 -0.000 0.000 0.374 153 F C 1.234 176.993 175.800 -0.068 0.000 1.104 153 F CA 0.245 58.142 58.000 -0.171 0.000 1.296 153 F CB 0.511 39.521 39.000 0.016 0.000 1.085 153 F HN 0.131 nan 8.300 nan 0.000 0.584 154 Q N 4.434 123.756 119.800 -0.798 0.000 2.269 154 Q HA 0.235 4.575 4.340 -0.000 0.000 0.300 154 Q C 1.077 176.939 176.000 -0.231 0.000 1.070 154 Q CA 1.108 56.618 55.803 -0.488 0.000 0.957 154 Q CB 0.069 28.480 28.738 -0.544 0.000 1.131 154 Q HN 1.137 nan 8.270 nan 0.000 0.377 155 G N 3.820 112.583 108.800 -0.063 0.000 2.176 155 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 155 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 155 G C 0.441 175.415 174.900 0.123 0.000 0.979 155 G CA 0.374 45.494 45.100 0.033 0.000 0.641 155 G HN 0.616 nan 8.290 nan 0.000 0.530 156 K N 0.413 120.941 120.400 0.213 0.000 2.402 156 K HA 0.178 4.498 4.320 -0.000 0.000 0.204 156 K C 2.212 179.019 176.600 0.345 0.000 1.056 156 K CA 1.024 57.487 56.287 0.293 0.000 1.069 156 K CB 0.153 32.933 32.500 0.466 0.000 0.888 156 K HN 0.597 nan 8.250 nan 0.000 0.546 157 T N -1.077 113.646 114.554 0.283 0.000 2.897 157 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 157 T C 1.918 176.803 174.700 0.309 0.000 1.084 157 T CA 1.342 63.634 62.100 0.319 0.000 1.123 157 T CB -0.122 68.844 68.868 0.163 0.000 0.865 157 T HN 0.101 nan 8.240 nan 0.000 0.496 158 A N 1.631 124.556 122.820 0.175 0.000 2.167 158 A HA 0.222 4.542 4.320 -0.000 0.000 0.214 158 A C 1.731 179.191 177.584 -0.208 0.000 1.151 158 A CA 0.964 53.049 52.037 0.079 0.000 0.735 158 A CB -0.439 18.508 19.000 -0.088 0.000 0.802 158 A HN 0.705 nan 8.150 nan 0.000 0.467 159 T N -2.703 111.708 114.554 -0.239 0.000 3.401 159 T HA 0.417 4.767 4.350 -0.000 0.000 0.341 159 T C -1.961 172.510 174.700 -0.382 0.000 1.674 159 T CA -1.256 60.528 62.100 -0.527 0.000 1.600 159 T CB 1.316 69.972 68.868 -0.353 0.000 0.974 159 T HN 0.149 nan 8.240 nan 0.000 0.672 160 P HA 0.047 nan 4.420 nan 0.000 0.234 160 P C -0.379 176.675 177.300 -0.410 0.000 1.167 160 P CA 0.621 63.380 63.100 -0.568 0.000 0.763 160 P CB -0.319 31.309 31.700 -0.121 0.000 0.835 161 Y N -3.168 117.068 120.300 -0.107 0.000 2.750 161 Y HA 0.577 5.127 4.550 -0.000 0.000 0.335 161 Y C -0.691 175.169 175.900 -0.068 0.000 1.252 161 Y CA -2.216 55.809 58.100 -0.124 0.000 1.064 161 Y CB 0.490 38.948 38.460 -0.004 0.000 1.321 161 Y HN -0.395 nan 8.280 nan 0.000 0.451 162 K N 1.979 122.418 120.400 0.066 0.000 2.172 162 K HA 0.529 4.849 4.320 -0.000 0.000 0.276 162 K C -1.074 175.598 176.600 0.120 0.000 1.013 162 K CA -0.535 55.763 56.287 0.017 0.000 0.913 162 K CB 0.677 33.101 32.500 -0.127 0.000 1.055 162 K HN 0.805 nan 8.250 nan 0.000 0.461 163 L N 3.447 124.691 121.223 0.035 0.000 2.416 163 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 163 L C 0.723 177.578 176.870 -0.024 0.000 1.161 163 L CA 0.245 55.066 54.840 -0.032 0.000 0.845 163 L CB 0.830 42.817 42.059 -0.120 0.000 1.119 163 L HN 0.990 nan 8.230 nan 0.000 0.464 164 G N 3.520 112.302 108.800 -0.029 0.000 2.320 164 G HA2 0.197 4.157 3.960 -0.000 0.000 0.297 164 G HA3 0.197 4.157 3.960 -0.000 0.000 0.297 164 G C -3.237 171.640 174.900 -0.037 0.000 1.344 164 G CA -0.797 44.284 45.100 -0.032 0.000 0.851 164 G HN 0.340 nan 8.290 nan 0.000 0.567 165 P HA 0.293 nan 4.420 nan 0.000 0.272 165 P C -2.611 174.664 177.300 -0.041 0.000 1.223 165 P CA -1.057 62.023 63.100 -0.034 0.000 0.784 165 P CB 0.543 32.228 31.700 -0.026 0.000 0.923 166 P HA -0.074 nan 4.420 nan 0.000 0.264 166 P C 0.036 177.314 177.300 -0.036 0.000 1.193 166 P CA 0.368 63.438 63.100 -0.050 0.000 0.763 166 P CB -0.194 31.477 31.700 -0.048 0.000 0.810 167 c N 2.151 120.731 118.600 -0.034 0.000 4.400 167 c HA -0.127 4.443 4.570 -0.000 0.000 0.275 167 c C 2.342 176.419 174.090 -0.023 0.000 1.391 167 c CA 1.047 57.362 56.329 -0.024 0.000 1.816 167 c CB -2.674 39.824 42.510 -0.019 0.000 1.404 167 c HN 0.799 nan 8.230 nan 0.000 0.754 168 G N 0.037 108.821 108.800 -0.027 0.000 2.450 168 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.220 168 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.220 168 G C 0.923 175.809 174.900 -0.024 0.000 1.130 168 G CA 1.541 46.626 45.100 -0.025 0.000 0.760 168 G HN 0.682 nan 8.290 nan 0.000 0.557 169 D N -0.952 119.433 120.400 -0.025 0.000 2.339 169 D HA 0.085 4.725 4.640 -0.000 0.000 0.217 169 D C 1.164 177.452 176.300 -0.020 0.000 1.050 169 D CA 0.404 54.389 54.000 -0.025 0.000 0.856 169 D CB 0.116 40.899 40.800 -0.029 0.000 0.922 169 D HN 0.411 nan 8.370 nan 0.000 0.518 170 c N -0.840 117.749 118.600 -0.018 0.000 3.327 170 c HA 0.360 4.929 4.570 -0.000 0.000 0.192 170 c C -1.525 172.555 174.090 -0.017 0.000 1.603 170 c CA -1.323 54.995 56.329 -0.017 0.000 1.222 170 c CB 0.704 43.205 42.510 -0.015 0.000 1.981 170 c HN -0.077 nan 8.230 nan 0.000 0.563 171 P HA -0.109 nan 4.420 nan 0.000 0.220 171 P C 1.285 178.577 177.300 -0.014 0.000 1.148 171 P CA 2.017 65.108 63.100 -0.015 0.000 0.803 171 P CB 0.108 31.799 31.700 -0.015 0.000 0.782 172 S N -1.681 114.010 115.700 -0.015 0.000 2.577 172 S HA 0.472 4.942 4.470 -0.000 0.000 0.219 172 S C 1.034 175.625 174.600 -0.016 0.000 0.962 172 S CA -0.018 58.174 58.200 -0.015 0.000 0.921 172 S CB -0.182 63.009 63.200 -0.015 0.000 0.789 172 S HN 0.134 nan 8.310 nan 0.000 0.497 173 A N 0.609 123.418 122.820 -0.018 0.000 3.409 173 A HA 0.582 4.902 4.320 -0.000 0.000 0.282 173 A C -0.550 177.024 177.584 -0.016 0.000 1.064 173 A CA -0.546 51.479 52.037 -0.020 0.000 0.889 173 A CB 0.002 18.985 19.000 -0.027 0.000 1.251 173 A HN 0.513 nan 8.150 nan 0.000 0.538 174 c N 1.131 119.723 118.600 -0.012 0.000 2.431 174 c HA 0.761 5.330 4.570 -0.000 0.000 0.321 174 c C -1.307 172.780 174.090 -0.006 0.000 1.202 174 c CA -0.308 56.016 56.329 -0.010 0.000 1.398 174 c CB 1.166 43.669 42.510 -0.011 0.000 2.047 174 c HN 0.700 nan 8.230 nan 0.000 0.465 175 D N 4.522 124.921 120.400 -0.002 0.000 2.462 175 D HA 0.217 4.857 4.640 -0.000 0.000 0.249 175 D C 0.389 176.690 176.300 0.002 0.000 1.117 175 D CA 0.302 54.303 54.000 0.002 0.000 0.900 175 D CB -0.128 40.677 40.800 0.008 0.000 1.039 175 D HN 0.857 nan 8.370 nan 0.000 0.516 176 N N 3.311 122.010 118.700 -0.001 0.000 2.714 176 N HA -0.281 4.459 4.740 -0.000 0.000 0.252 176 N C 0.781 176.287 175.510 -0.006 0.000 1.014 176 N CA 0.818 53.867 53.050 -0.003 0.000 0.735 176 N CB -0.888 37.600 38.487 0.001 0.000 0.924 176 N HN 0.771 nan 8.380 nan 0.000 0.540 177 G N -0.930 107.864 108.800 -0.011 0.000 2.194 177 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 177 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 177 G C -0.115 174.774 174.900 -0.019 0.000 0.987 177 G CA 0.352 45.440 45.100 -0.020 0.000 0.635 177 G HN 0.350 nan 8.290 nan 0.000 0.520 178 L N 0.818 122.038 121.223 -0.006 0.000 2.341 178 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 178 L C 0.610 177.483 176.870 0.005 0.000 1.005 178 L CA -1.194 53.649 54.840 0.004 0.000 0.818 178 L CB 1.956 44.027 42.059 0.021 0.000 1.259 178 L HN 0.164 nan 8.230 nan 0.000 0.418 179 c N 1.139 119.743 118.600 0.008 0.000 2.601 179 c HA 0.285 4.855 4.570 -0.000 0.000 0.409 179 c C 1.544 175.627 174.090 -0.011 0.000 1.293 179 c CA -0.264 56.064 56.329 -0.001 0.000 2.101 179 c CB 0.551 43.065 42.510 0.006 0.000 2.639 179 c HN 0.904 nan 8.230 nan 0.000 0.592 180 T N -1.455 113.083 114.554 -0.026 0.000 3.228 180 T HA 0.095 4.445 4.350 -0.000 0.000 0.278 180 T C 0.109 174.762 174.700 -0.079 0.000 1.014 180 T CA -0.293 61.782 62.100 -0.042 0.000 0.904 180 T CB -0.545 68.309 68.868 -0.023 0.000 1.110 180 T HN 0.782 nan 8.240 nan 0.000 0.541 181 N N 1.356 120.004 118.700 -0.086 0.000 2.818 181 N HA 0.277 5.017 4.740 -0.000 0.000 0.301 181 N C -3.242 172.182 175.510 -0.143 0.000 1.821 181 N CA -1.852 51.136 53.050 -0.104 0.000 0.930 181 N CB 1.037 39.485 38.487 -0.066 0.000 1.263 181 N HN 0.233 nan 8.380 nan 0.000 0.487 182 P HA 0.054 nan 4.420 nan 0.000 0.275 182 P C -0.067 177.079 177.300 -0.256 0.000 1.228 182 P CA -0.360 62.555 63.100 -0.308 0.000 0.786 182 P CB 1.276 32.544 31.700 -0.719 0.000 0.927 183 c N 3.969 122.447 118.600 -0.203 0.000 2.373 183 c HA 0.248 4.817 4.570 -0.000 0.000 0.354 183 c C 1.906 175.782 174.090 -0.357 0.000 1.249 183 c CA 0.247 56.440 56.329 -0.227 0.000 1.784 183 c CB -1.265 41.127 42.510 -0.197 0.000 2.408 183 c HN 0.715 nan 8.230 nan 0.000 0.542 184 T N 3.928 118.310 114.554 -0.288 0.000 3.219 184 T HA 0.203 4.553 4.350 -0.000 0.000 0.249 184 T C 0.348 174.836 174.700 -0.353 0.000 1.099 184 T CA 0.013 61.975 62.100 -0.230 0.000 0.988 184 T CB -0.679 68.162 68.868 -0.044 0.000 0.999 184 T HN 0.775 nan 8.240 nan 0.000 0.550 185 I N -2.084 118.153 120.570 -0.554 0.000 2.797 185 I HA 0.806 4.975 4.170 -0.000 0.000 0.307 185 I C -1.467 174.204 176.117 -0.743 0.000 1.033 185 I CA -2.016 59.051 61.300 -0.389 0.000 1.071 185 I CB 1.655 39.573 38.000 -0.137 0.000 1.255 185 I HN -0.139 nan 8.210 nan 0.000 0.445 186 Y N 1.132 121.437 120.300 0.009 0.000 2.512 186 Y HA 0.397 4.947 4.550 -0.000 0.000 0.348 186 Y C -0.265 175.618 175.900 -0.028 0.000 0.990 186 Y CA -0.748 57.348 58.100 -0.007 0.000 1.033 186 Y CB 1.639 40.092 38.460 -0.011 0.000 1.259 186 Y HN 0.550 nan 8.280 nan 0.000 0.461 187 N N 2.098 120.854 118.700 0.093 0.000 2.513 187 N HA 0.107 4.847 4.740 -0.000 0.000 0.268 187 N C 0.347 175.855 175.510 -0.004 0.000 1.180 187 N CA -0.231 52.822 53.050 0.004 0.000 0.948 187 N CB 0.964 39.436 38.487 -0.024 0.000 1.083 187 N HN 0.627 nan 8.380 nan 0.000 0.455 188 K N 1.327 121.693 120.400 -0.056 0.000 2.314 188 K HA 0.159 4.478 4.320 -0.000 0.000 0.198 188 K C 0.107 176.668 176.600 -0.065 0.000 1.045 188 K CA 0.556 56.808 56.287 -0.057 0.000 0.988 188 K CB 0.267 32.715 32.500 -0.086 0.000 0.783 188 K HN 0.429 nan 8.250 nan 0.000 0.484 189 L N 0.294 121.463 121.223 -0.090 0.000 2.352 189 L HA 0.208 4.547 4.340 -0.000 0.000 0.269 189 L C 1.443 178.276 176.870 -0.062 0.000 1.034 189 L CA -0.525 54.282 54.840 -0.055 0.000 0.806 189 L CB 1.561 43.581 42.059 -0.066 0.000 1.244 189 L HN 0.019 nan 8.230 nan 0.000 0.447 190 T N -3.507 111.028 114.554 -0.031 0.000 3.081 190 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 190 T C 0.752 175.447 174.700 -0.009 0.000 1.100 190 T CA 0.122 62.192 62.100 -0.050 0.000 1.038 190 T CB -0.280 68.587 68.868 -0.001 0.000 0.962 190 T HN 0.694 nan 8.240 nan 0.000 0.516 191 N N 0.000 118.705 118.700 0.008 0.000 2.416 191 N HA 0.137 4.877 4.740 -0.000 0.000 0.267 191 N C 0.907 176.420 175.510 0.006 0.000 1.294 191 N CA -0.454 52.606 53.050 0.018 0.000 0.891 191 N CB -0.993 37.520 38.487 0.043 0.000 1.238 191 N HN 0.245 nan 8.380 nan 0.000 0.508 192 c N 0.485 119.073 118.600 -0.020 0.000 2.413 192 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 192 c C 2.095 176.167 174.090 -0.029 0.000 1.265 192 c CA 0.774 57.082 56.329 -0.036 0.000 1.752 192 c CB -0.510 41.964 42.510 -0.062 0.000 1.998 192 c HN 0.492 nan 8.230 nan 0.000 0.489 193 D N 0.156 120.541 120.400 -0.024 0.000 2.123 193 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 193 D C 2.297 178.589 176.300 -0.012 0.000 0.992 193 D CA 1.733 55.719 54.000 -0.023 0.000 0.833 193 D CB -0.464 40.324 40.800 -0.019 0.000 0.954 193 D HN 0.499 nan 8.370 nan 0.000 0.455 194 S N 0.009 115.709 115.700 0.000 0.000 2.355 194 S HA -0.065 4.405 4.470 -0.000 0.000 0.222 194 S C 2.233 176.843 174.600 0.016 0.000 1.031 194 S CA 0.481 58.687 58.200 0.010 0.000 0.993 194 S CB -0.243 62.970 63.200 0.021 0.000 0.859 194 S HN 0.159 nan 8.310 nan 0.000 0.453 195 L N 0.647 121.884 121.223 0.024 0.000 2.046 195 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 195 L C 2.404 179.285 176.870 0.018 0.000 1.077 195 L CA 0.860 55.725 54.840 0.040 0.000 0.747 195 L CB -0.560 41.536 42.059 0.061 0.000 0.896 195 L HN 0.318 nan 8.230 nan 0.000 0.432 196 L N -0.259 120.958 121.223 -0.010 0.000 2.083 196 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 196 L C 2.481 179.341 176.870 -0.018 0.000 1.083 196 L CA 1.686 56.510 54.840 -0.028 0.000 0.752 196 L CB -0.609 41.416 42.059 -0.056 0.000 0.899 196 L HN 0.117 nan 8.230 nan 0.000 0.433 197 K N -0.552 119.841 120.400 -0.011 0.000 2.147 197 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 197 K C 1.998 178.598 176.600 0.000 0.000 1.049 197 K CA 1.510 57.792 56.287 -0.008 0.000 0.936 197 K CB -0.039 32.457 32.500 -0.006 0.000 0.722 197 K HN 0.574 nan 8.250 nan 0.000 0.446 198 Q N -1.113 118.692 119.800 0.009 0.000 2.297 198 Q HA 0.118 4.458 4.340 -0.000 0.000 0.203 198 Q C 1.295 177.306 176.000 0.017 0.000 0.931 198 Q CA 0.887 56.698 55.803 0.014 0.000 0.885 198 Q CB 0.462 29.213 28.738 0.021 0.000 0.991 198 Q HN -0.047 nan 8.270 nan 0.000 0.498 199 S N 0.277 115.991 115.700 0.023 0.000 2.578 199 S HA 0.179 4.649 4.470 -0.000 0.000 0.228 199 S C -0.058 174.552 174.600 0.017 0.000 1.022 199 S CA 0.285 58.502 58.200 0.028 0.000 0.967 199 S CB 0.793 64.025 63.200 0.052 0.000 0.914 199 S HN 0.647 nan 8.310 nan 0.000 0.515 200 S N 0.097 115.798 115.700 0.002 0.000 3.513 200 S HA -0.248 4.222 4.470 -0.000 0.000 0.636 200 S C 0.664 175.246 174.600 -0.030 0.000 2.452 200 S CA 0.221 58.409 58.200 -0.019 0.000 2.644 200 S CB -1.474 61.716 63.200 -0.016 0.000 0.331 200 S HN 0.409 nan 8.310 nan 0.000 1.787 201 c N 1.562 120.126 118.600 -0.061 0.000 2.697 201 c HA 0.290 4.860 4.570 -0.000 0.000 0.267 201 c C 2.460 176.536 174.090 -0.023 0.000 1.278 201 c CA 0.346 56.619 56.329 -0.092 0.000 1.708 201 c CB -1.138 41.242 42.510 -0.216 0.000 1.860 201 c HN 0.641 nan 8.230 nan 0.000 0.589 202 Q N 1.037 120.839 119.800 0.002 0.000 2.311 202 Q HA -0.010 4.330 4.340 -0.000 0.000 0.203 202 Q C 0.487 176.517 176.000 0.048 0.000 0.954 202 Q CA 0.917 56.739 55.803 0.030 0.000 0.885 202 Q CB -0.398 28.355 28.738 0.024 0.000 0.963 202 Q HN 0.704 nan 8.270 nan 0.000 0.471 203 D N 1.299 121.730 120.400 0.052 0.000 2.371 203 D HA -0.033 4.606 4.640 -0.000 0.000 0.256 203 D C 0.563 176.927 176.300 0.107 0.000 1.193 203 D CA 0.102 54.152 54.000 0.084 0.000 0.881 203 D CB 0.667 41.528 40.800 0.101 0.000 1.143 203 D HN -0.066 nan 8.370 nan 0.000 0.473 204 D N 2.998 123.472 120.400 0.123 0.000 2.123 204 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 204 D C 1.373 177.777 176.300 0.174 0.000 0.992 204 D CA 0.913 54.994 54.000 0.134 0.000 0.833 204 D CB -0.148 40.727 40.800 0.124 0.000 0.954 204 D HN 0.627 nan 8.370 nan 0.000 0.455 205 W N 1.921 123.239 121.300 0.029 0.000 2.363 205 W HA -0.082 4.578 4.660 -0.000 0.000 0.296 205 W C 2.172 178.708 176.519 0.028 0.000 1.212 205 W CA 0.825 58.186 57.345 0.028 0.000 1.260 205 W CB -0.384 29.089 29.460 0.020 0.000 1.131 205 W HN -0.121 nan 8.180 nan 0.000 0.530 206 I N 1.155 121.784 120.570 0.099 0.000 2.252 206 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 206 I C 2.516 178.567 176.117 -0.111 0.000 1.102 206 I CA 1.985 63.248 61.300 -0.061 0.000 1.385 206 I CB -0.674 37.344 38.000 0.030 0.000 1.064 206 I HN 0.020 nan 8.210 nan 0.000 0.414 207 K N 0.200 120.584 120.400 -0.027 0.000 2.211 207 K HA -0.128 4.191 4.320 -0.000 0.000 0.203 207 K C 2.132 178.768 176.600 0.059 0.000 1.050 207 K CA 1.677 57.978 56.287 0.024 0.000 0.945 207 K CB -0.335 32.258 32.500 0.156 0.000 0.732 207 K HN 0.088 nan 8.250 nan 0.000 0.451 208 S N 0.814 116.494 115.700 -0.034 0.000 2.414 208 S HA 0.008 4.478 4.470 -0.000 0.000 0.227 208 S C 1.492 175.987 174.600 -0.176 0.000 1.022 208 S CA 0.631 58.788 58.200 -0.073 0.000 0.958 208 S CB -0.212 62.938 63.200 -0.083 0.000 0.797 208 S HN 0.418 nan 8.310 nan 0.000 0.493 209 N N -0.396 118.093 118.700 -0.352 0.000 2.254 209 N HA 0.165 4.904 4.740 -0.000 0.000 0.190 209 N C -0.353 175.011 175.510 -0.244 0.000 1.107 209 N CA 0.261 53.073 53.050 -0.397 0.000 0.869 209 N CB 0.462 38.459 38.487 -0.817 0.000 0.983 209 N HN 0.320 nan 8.380 nan 0.000 0.487 210 c N 1.563 120.054 118.600 -0.181 0.000 2.955 210 c HA 0.246 4.816 4.570 -0.000 0.000 0.229 210 c C -1.140 172.891 174.090 -0.098 0.000 1.842 210 c CA -1.017 55.233 56.329 -0.131 0.000 1.539 210 c CB 0.595 43.018 42.510 -0.145 0.000 2.869 210 c HN 0.242 nan 8.230 nan 0.000 0.503 211 P HA -0.155 nan 4.420 nan 0.000 0.218 211 P C 1.496 178.842 177.300 0.076 0.000 1.148 211 P CA 2.029 65.218 63.100 0.148 0.000 0.822 211 P CB 0.360 32.166 31.700 0.176 0.000 0.784 212 A N 0.536 123.342 122.820 -0.024 0.000 1.855 212 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 212 A C 2.545 180.077 177.584 -0.088 0.000 1.191 212 A CA 2.177 54.174 52.037 -0.066 0.000 0.613 212 A CB -1.513 17.432 19.000 -0.091 0.000 0.829 212 A HN 0.185 nan 8.150 nan 0.000 0.442 213 S N -0.991 114.642 115.700 -0.110 0.000 2.382 213 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 213 S C 1.876 176.342 174.600 -0.222 0.000 1.027 213 S CA 1.420 59.540 58.200 -0.133 0.000 0.991 213 S CB -0.624 62.507 63.200 -0.116 0.000 0.823 213 S HN 0.694 nan 8.310 nan 0.000 0.469 214 c N 0.072 118.446 118.600 -0.377 0.000 2.467 214 c HA 0.164 4.734 4.570 -0.000 0.000 0.279 214 c C 1.815 175.361 174.090 -0.906 0.000 1.347 214 c CA 0.238 56.118 56.329 -0.749 0.000 1.748 214 c CB -1.226 40.567 42.510 -1.195 0.000 1.977 214 c HN 0.585 nan 8.230 nan 0.000 0.501 215 F N -1.558 118.360 119.950 -0.053 0.000 2.752 215 F HA 0.290 4.816 4.527 -0.000 0.000 0.310 215 F C 1.221 176.986 175.800 -0.059 0.000 1.097 215 F CA -0.684 57.284 58.000 -0.052 0.000 1.238 215 F CB -0.790 38.179 39.000 -0.053 0.000 1.061 215 F HN -0.035 nan 8.300 nan 0.000 0.591 216 c N 3.305 121.934 118.600 0.048 0.000 2.576 216 c HA 0.517 5.087 4.570 -0.000 0.000 0.401 216 c C 0.446 174.526 174.090 -0.017 0.000 1.314 216 c CA -0.432 55.897 56.329 -0.000 0.000 1.855 216 c CB -0.559 41.922 42.510 -0.048 0.000 2.537 216 c HN 0.147 nan 8.230 nan 0.000 0.578 217 R N 3.533 124.026 120.500 -0.013 0.000 2.561 217 R HA 0.284 4.624 4.340 -0.000 0.000 0.297 217 R C -0.073 176.213 176.300 -0.024 0.000 0.969 217 R CA -0.425 55.664 56.100 -0.018 0.000 0.879 217 R CB 1.164 31.460 30.300 -0.006 0.000 1.178 217 R HN 0.872 nan 8.270 nan 0.000 0.445 218 N N 1.304 119.988 118.700 -0.026 0.000 2.740 218 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 218 N C -0.883 174.606 175.510 -0.034 0.000 1.062 218 N CA 1.234 54.268 53.050 -0.027 0.000 0.704 218 N CB -0.586 37.886 38.487 -0.024 0.000 0.968 218 N HN 0.575 nan 8.380 nan 0.000 0.547 219 K N -0.059 120.318 120.400 -0.038 0.000 2.482 219 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 219 K C -0.066 176.514 176.600 -0.033 0.000 0.969 219 K CA -0.901 55.356 56.287 -0.050 0.000 0.842 219 K CB 1.759 34.216 32.500 -0.072 0.000 1.359 219 K HN -0.134 nan 8.250 nan 0.000 0.441 220 I N 3.658 124.213 120.570 -0.024 0.000 2.436 220 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 220 I C 0.430 176.587 176.117 0.068 0.000 1.083 220 I CA 0.179 61.502 61.300 0.038 0.000 1.372 220 I CB -0.439 37.606 38.000 0.076 0.000 1.408 220 I HN 0.480 nan 8.210 nan 0.000 0.516 221 I N 0.000 120.631 120.570 0.101 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 221 I CA 0.000 61.371 61.300 0.119 0.000 1.566 221 I CB 0.000 38.022 38.000 0.036 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494