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 1iw8_1_A DATA FIRST_RESID 7 DATA SEQUENCE GNDTTTKPDL YYLKNSEAIN SLALLPPPPA VGSIAFLNDQ AMYEQGRLLR DATA SEQUENCE NTERGKLAAE DANLSSGDVA NAFSGAFGSP ITEKDAPALH KLLTNMIEDA DATA SEQUENCE GDLATRSAKD HYMRIRPFAF YGVSTcNXXX XXKLSKNGSY PSGHTSTGWA DATA SEQUENCE TALVLAEINP QRQNEILKRG YELGQSRVIc GYHWQSDVDA ARVVGSAVVA DATA SEQUENCE TLHTNPAFQQ QLQKAKAEFA QH 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 7 G C 0.000 174.852 174.900 -0.080 0.000 0.946 7 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 8 N N 1.137 119.785 118.700 -0.087 0.000 2.307 8 N HA 0.406 5.146 4.740 -0.001 0.000 0.230 8 N C 0.102 175.259 175.510 -0.590 0.000 1.297 8 N CA 1.209 54.119 53.050 -0.233 0.000 0.884 8 N CB 0.836 39.264 38.487 -0.099 0.000 1.115 8 N HN 0.756 nan 8.380 nan 0.000 0.436 9 D N -2.036 117.827 120.400 -0.895 0.000 3.010 9 D HA -0.031 4.609 4.640 -0.001 0.000 0.353 9 D C 0.361 176.227 176.300 -0.724 0.000 1.415 9 D CA -0.500 52.844 54.000 -1.092 0.000 0.864 9 D CB 0.029 40.578 40.800 -0.419 0.000 1.445 9 D HN 0.322 nan 8.370 nan 0.000 0.516 10 T N -1.165 113.216 114.554 -0.288 0.000 2.849 10 T HA -0.101 4.249 4.350 -0.001 0.000 0.270 10 T C 1.584 176.243 174.700 -0.067 0.000 1.066 10 T CA 2.937 65.000 62.100 -0.063 0.000 1.130 10 T CB -0.805 68.085 68.868 0.035 0.000 0.864 10 T HN 0.570 nan 8.240 nan 0.000 0.481 11 T N -2.092 112.404 114.554 -0.097 0.000 3.148 11 T HA 0.093 4.442 4.350 -0.001 0.000 0.253 11 T C 1.477 176.137 174.700 -0.067 0.000 1.134 11 T CA 0.994 63.057 62.100 -0.063 0.000 1.051 11 T CB -0.112 68.723 68.868 -0.056 0.000 0.959 11 T HN 0.306 nan 8.240 nan 0.000 0.525 12 T N 0.578 115.072 114.554 -0.099 0.000 2.964 12 T HA 0.294 4.644 4.350 -0.001 0.000 0.250 12 T C 0.427 175.112 174.700 -0.026 0.000 0.982 12 T CA -0.199 61.860 62.100 -0.070 0.000 0.959 12 T CB 0.451 69.259 68.868 -0.100 0.000 1.141 12 T HN 0.294 nan 8.240 nan 0.000 0.494 13 K N 1.793 122.186 120.400 -0.011 0.000 3.098 13 K HA 0.214 4.533 4.320 -0.001 0.000 0.170 13 K C -2.404 174.259 176.600 0.104 0.000 1.106 13 K CA -1.387 54.950 56.287 0.083 0.000 0.864 13 K CB 1.911 34.531 32.500 0.200 0.000 1.047 13 K HN -0.014 nan 8.250 nan 0.000 0.609 14 P HA -0.195 nan 4.420 nan 0.000 0.224 14 P C -0.034 177.246 177.300 -0.032 0.000 1.142 14 P CA 1.204 64.310 63.100 0.011 0.000 0.778 14 P CB 0.377 32.079 31.700 0.003 0.000 0.764 15 D N -1.385 119.006 120.400 -0.015 0.000 2.367 15 D HA 0.055 4.695 4.640 -0.001 0.000 0.207 15 D C 1.516 177.757 176.300 -0.097 0.000 1.034 15 D CA 0.254 54.215 54.000 -0.064 0.000 0.861 15 D CB 0.371 41.155 40.800 -0.027 0.000 0.943 15 D HN 0.139 nan 8.370 nan 0.000 0.515 16 L N -0.567 120.636 121.223 -0.034 0.000 2.609 16 L HA 0.201 4.541 4.340 -0.001 0.000 0.230 16 L C -0.116 176.601 176.870 -0.255 0.000 1.087 16 L CA 0.442 55.199 54.840 -0.138 0.000 0.874 16 L CB -0.324 41.661 42.059 -0.123 0.000 1.114 16 L HN -0.069 nan 8.230 nan 0.000 0.488 17 Y N -3.215 117.000 120.300 -0.142 0.000 2.545 17 Y HA 0.298 4.847 4.550 -0.001 0.000 0.348 17 Y C 0.398 176.206 175.900 -0.153 0.000 1.002 17 Y CA -0.642 57.399 58.100 -0.098 0.000 1.039 17 Y CB 1.634 40.077 38.460 -0.029 0.000 1.271 17 Y HN -0.202 nan 8.280 nan 0.000 0.467 18 Y N -0.240 120.169 120.300 0.180 0.000 2.581 18 Y HA 0.231 4.781 4.550 -0.001 0.000 0.271 18 Y C 0.107 176.060 175.900 0.089 0.000 1.100 18 Y CA 0.124 58.293 58.100 0.115 0.000 1.281 18 Y CB 0.612 39.129 38.460 0.096 0.000 1.237 18 Y HN 0.286 nan 8.280 nan 0.000 0.514 19 L N 0.560 121.935 121.223 0.254 0.000 2.416 19 L HA 0.359 4.698 4.340 -0.001 0.000 0.263 19 L C -0.031 176.887 176.870 0.080 0.000 1.065 19 L CA -0.953 53.972 54.840 0.142 0.000 0.798 19 L CB 0.643 42.767 42.059 0.108 0.000 1.267 19 L HN -0.034 nan 8.230 nan 0.000 0.467 20 K N 0.493 120.913 120.400 0.034 0.000 2.185 20 K HA 0.334 4.654 4.320 -0.001 0.000 0.240 20 K C 0.799 177.391 176.600 -0.015 0.000 0.983 20 K CA -0.858 55.419 56.287 -0.016 0.000 0.873 20 K CB 1.036 33.530 32.500 -0.010 0.000 1.118 20 K HN 0.298 nan 8.250 nan 0.000 0.441 21 N N 0.832 119.506 118.700 -0.043 0.000 2.091 21 N HA -0.193 4.547 4.740 -0.001 0.000 0.193 21 N C 1.559 177.066 175.510 -0.005 0.000 1.021 21 N CA 2.002 55.037 53.050 -0.025 0.000 0.862 21 N CB -0.403 38.062 38.487 -0.037 0.000 1.018 21 N HN 0.627 nan 8.380 nan 0.000 0.429 22 S N 0.134 115.829 115.700 -0.007 0.000 2.507 22 S HA -0.016 4.454 4.470 -0.001 0.000 0.235 22 S C 1.253 175.856 174.600 0.004 0.000 0.988 22 S CA 0.644 58.843 58.200 -0.002 0.000 0.944 22 S CB -0.151 63.047 63.200 -0.003 0.000 0.762 22 S HN 0.371 nan 8.310 nan 0.000 0.526 23 E N 0.972 121.178 120.200 0.010 0.000 2.481 23 E HA 0.406 4.756 4.350 -0.001 0.000 0.198 23 E C 0.445 177.055 176.600 0.017 0.000 1.027 23 E CA -0.051 56.357 56.400 0.013 0.000 0.900 23 E CB 0.496 30.207 29.700 0.019 0.000 0.993 23 E HN 0.651 nan 8.360 nan 0.000 0.482 24 A N 1.461 124.294 122.820 0.021 0.000 2.371 24 A HA 0.251 4.571 4.320 -0.001 0.000 0.257 24 A C 0.177 177.772 177.584 0.019 0.000 1.089 24 A CA -0.477 51.577 52.037 0.028 0.000 0.794 24 A CB 0.345 19.368 19.000 0.039 0.000 1.029 24 A HN 0.072 nan 8.150 nan 0.000 0.488 25 I N 2.283 122.865 120.570 0.019 0.000 2.618 25 I HA -0.025 4.145 4.170 -0.001 0.000 0.284 25 I C 0.588 176.714 176.117 0.016 0.000 1.146 25 I CA 0.082 61.390 61.300 0.014 0.000 1.425 25 I CB 0.157 38.165 38.000 0.013 0.000 1.383 25 I HN 0.649 nan 8.210 nan 0.000 0.562 26 N N 4.523 123.230 118.700 0.011 0.000 2.605 26 N HA -0.007 4.733 4.740 -0.001 0.000 0.258 26 N C 1.205 176.724 175.510 0.015 0.000 1.156 26 N CA 0.074 53.129 53.050 0.009 0.000 1.008 26 N CB 0.519 39.006 38.487 0.001 0.000 1.354 26 N HN 0.579 nan 8.380 nan 0.000 0.509 27 S N 3.155 118.868 115.700 0.022 0.000 2.400 27 S HA -0.158 4.312 4.470 -0.001 0.000 0.232 27 S C 1.923 176.560 174.600 0.062 0.000 1.025 27 S CA 0.434 58.653 58.200 0.032 0.000 0.993 27 S CB -0.314 62.901 63.200 0.026 0.000 0.808 27 S HN 0.578 nan 8.310 nan 0.000 0.478 28 L N 0.924 122.175 121.223 0.047 0.000 2.083 28 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 28 L C 2.784 179.676 176.870 0.036 0.000 1.083 28 L CA 1.644 56.508 54.840 0.039 0.000 0.752 28 L CB -0.759 41.246 42.059 -0.090 0.000 0.899 28 L HN 0.524 nan 8.230 nan 0.000 0.433 29 A N -1.059 121.768 122.820 0.012 0.000 2.072 29 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 29 A C 2.114 179.717 177.584 0.031 0.000 1.156 29 A CA 0.544 52.587 52.037 0.011 0.000 0.701 29 A CB -0.179 18.819 19.000 -0.004 0.000 0.816 29 A HN 0.461 nan 8.150 nan 0.000 0.458 30 L N -0.723 120.523 121.223 0.038 0.000 2.130 30 L HA 0.145 4.484 4.340 -0.001 0.000 0.200 30 L C 0.037 176.940 176.870 0.054 0.000 1.075 30 L CA 0.402 55.264 54.840 0.037 0.000 0.768 30 L CB -0.130 41.945 42.059 0.027 0.000 0.933 30 L HN 0.220 nan 8.230 nan 0.000 0.451 31 L N 1.248 122.519 121.223 0.079 0.000 2.426 31 L HA 0.200 4.540 4.340 -0.001 0.000 0.271 31 L C -1.733 175.230 176.870 0.155 0.000 1.169 31 L CA -1.540 53.370 54.840 0.115 0.000 0.836 31 L CB -0.326 41.813 42.059 0.133 0.000 1.112 31 L HN 0.054 nan 8.230 nan 0.000 0.465 32 P HA 0.334 nan 4.420 nan 0.000 0.276 32 P C -2.768 174.568 177.300 0.060 0.000 1.252 32 P CA -1.478 61.674 63.100 0.087 0.000 0.802 32 P CB 0.117 31.844 31.700 0.045 0.000 1.035 33 P HA 0.208 nan 4.420 nan 0.000 0.272 33 P C -2.302 174.634 177.300 -0.607 0.000 1.240 33 P CA -1.414 61.468 63.100 -0.364 0.000 0.791 33 P CB -0.941 30.668 31.700 -0.152 0.000 0.978 34 P HA 0.245 nan 4.420 nan 0.000 0.272 34 P C -2.482 174.481 177.300 -0.561 0.000 1.230 34 P CA -1.527 60.913 63.100 -1.100 0.000 0.788 34 P CB -1.205 29.658 31.700 -1.395 0.000 0.949 35 P HA 0.111 nan 4.420 nan 0.000 0.264 35 P C -0.327 176.777 177.300 -0.326 0.000 1.193 35 P CA 0.417 63.366 63.100 -0.251 0.000 0.763 35 P CB 0.056 31.676 31.700 -0.134 0.000 0.810 36 A N 3.706 126.361 122.820 -0.275 0.000 2.354 36 A HA 0.327 4.646 4.320 -0.001 0.000 0.269 36 A C 0.119 177.458 177.584 -0.407 0.000 1.109 36 A CA -0.616 51.224 52.037 -0.328 0.000 0.800 36 A CB 0.396 19.271 19.000 -0.210 0.000 1.045 36 A HN 0.484 nan 8.150 nan 0.000 0.489 37 V N 3.102 122.641 119.914 -0.626 0.000 2.529 37 V HA 0.504 4.623 4.120 -0.001 0.000 0.292 37 V C 1.073 177.030 176.094 -0.229 0.000 1.028 37 V CA 1.611 63.509 62.300 -0.670 0.000 1.074 37 V CB 0.201 31.596 31.823 -0.712 0.000 0.958 37 V HN 2.258 nan 8.190 nan 0.000 0.481 38 G N 3.865 112.627 108.800 -0.062 0.000 2.229 38 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.189 38 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.189 38 G C 0.229 175.125 174.900 -0.006 0.000 1.000 38 G CA 0.282 45.370 45.100 -0.020 0.000 0.663 38 G HN 1.771 nan 8.290 nan 0.000 0.493 39 S N -0.378 115.321 115.700 -0.002 0.000 2.690 39 S HA 0.753 5.223 4.470 -0.001 0.000 0.291 39 S C 1.429 176.043 174.600 0.023 0.000 1.138 39 S CA -0.292 57.906 58.200 -0.003 0.000 1.013 39 S CB 1.865 65.046 63.200 -0.033 0.000 1.053 39 S HN 0.252 nan 8.310 nan 0.000 0.539 40 I N 1.089 121.661 120.570 0.002 0.000 2.439 40 I HA -0.073 4.096 4.170 -0.001 0.000 0.251 40 I C 2.785 178.893 176.117 -0.016 0.000 1.139 40 I CA 1.230 62.527 61.300 -0.004 0.000 1.438 40 I CB -0.743 37.252 38.000 -0.008 0.000 1.085 40 I HN 0.863 nan 8.210 nan 0.000 0.427 41 A N 0.862 123.672 122.820 -0.017 0.000 1.902 41 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 41 A C 2.224 179.780 177.584 -0.047 0.000 1.181 41 A CA 1.529 53.548 52.037 -0.031 0.000 0.623 41 A CB -0.946 18.031 19.000 -0.038 0.000 0.818 41 A HN 0.446 nan 8.150 nan 0.000 0.443 42 F N -0.055 119.778 119.950 -0.194 0.000 2.186 42 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 42 F C 1.768 177.437 175.800 -0.219 0.000 1.090 42 F CA 1.283 59.105 58.000 -0.296 0.000 1.307 42 F CB -0.311 38.475 39.000 -0.357 0.000 1.019 42 F HN 0.182 nan 8.300 nan 0.000 0.489 43 L N 0.847 121.959 121.223 -0.185 0.000 2.127 43 L HA -0.247 4.093 4.340 -0.001 0.000 0.211 43 L C 2.051 178.806 176.870 -0.191 0.000 1.089 43 L CA 2.045 56.772 54.840 -0.189 0.000 0.757 43 L CB -1.205 40.822 42.059 -0.054 0.000 0.899 43 L HN 0.233 nan 8.230 nan 0.000 0.434 44 N N -0.995 117.617 118.700 -0.146 0.000 2.216 44 N HA -0.170 4.569 4.740 -0.001 0.000 0.183 44 N C 1.567 177.021 175.510 -0.094 0.000 1.017 44 N CA 1.185 54.182 53.050 -0.088 0.000 0.861 44 N CB -0.079 38.379 38.487 -0.048 0.000 0.986 44 N HN 0.282 nan 8.380 nan 0.000 0.428 45 D N 0.353 120.640 120.400 -0.189 0.000 2.104 45 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 45 D C 1.805 178.108 176.300 0.004 0.000 0.994 45 D CA 1.027 54.965 54.000 -0.104 0.000 0.830 45 D CB -0.213 40.397 40.800 -0.317 0.000 0.959 45 D HN 0.470 nan 8.370 nan 0.000 0.452 46 Q N 0.201 119.826 119.800 -0.290 0.000 2.096 46 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 46 Q C 2.223 178.303 176.000 0.134 0.000 0.982 46 Q CA 1.460 57.259 55.803 -0.008 0.000 0.850 46 Q CB -0.146 28.473 28.738 -0.197 0.000 0.901 46 Q HN 0.214 nan 8.270 nan 0.000 0.422 47 A N 0.720 123.556 122.820 0.028 0.000 1.933 47 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 47 A C 2.020 179.640 177.584 0.061 0.000 1.175 47 A CA 1.294 53.357 52.037 0.044 0.000 0.628 47 A CB -0.322 18.683 19.000 0.008 0.000 0.814 47 A HN 0.235 nan 8.150 nan 0.000 0.444 48 M N -1.826 117.821 119.600 0.078 0.000 2.229 48 M HA -0.066 4.414 4.480 -0.001 0.000 0.264 48 M C 2.071 178.428 176.300 0.095 0.000 1.063 48 M CA 1.110 56.456 55.300 0.078 0.000 1.114 48 M CB -1.482 31.175 32.600 0.095 0.000 1.387 48 M HN 0.690 nan 8.290 nan 0.000 0.420 49 Y N 1.775 122.104 120.300 0.050 0.000 2.242 49 Y HA -0.169 4.380 4.550 -0.000 0.000 0.291 49 Y C 2.113 177.975 175.900 -0.063 0.000 1.137 49 Y CA 1.593 59.697 58.100 0.005 0.000 1.181 49 Y CB 0.024 38.514 38.460 0.051 0.000 0.989 49 Y HN 0.189 nan 8.280 nan 0.000 0.527 50 E N 0.203 120.362 120.200 -0.069 0.000 2.072 50 E HA -0.240 4.110 4.350 -0.001 0.000 0.191 50 E C 2.064 178.554 176.600 -0.184 0.000 0.985 50 E CA 1.327 57.622 56.400 -0.176 0.000 0.801 50 E CB -0.390 29.303 29.700 -0.011 0.000 0.750 50 E HN 0.538 nan 8.360 nan 0.000 0.452 51 Q N 0.737 120.475 119.800 -0.104 0.000 2.084 51 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 51 Q C 2.076 178.003 176.000 -0.123 0.000 0.978 51 Q CA 1.980 57.732 55.803 -0.085 0.000 0.844 51 Q CB -0.768 27.946 28.738 -0.040 0.000 0.898 51 Q HN 0.269 nan 8.270 nan 0.000 0.426 52 G N 0.067 108.771 108.800 -0.160 0.000 2.402 52 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.216 52 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.216 52 G C 1.526 176.285 174.900 -0.235 0.000 1.162 52 G CA 0.609 45.605 45.100 -0.173 0.000 0.777 52 G HN 0.332 nan 8.290 nan 0.000 0.539 53 R N -0.244 120.033 120.500 -0.371 0.000 2.083 53 R HA 0.032 4.372 4.340 -0.001 0.000 0.237 53 R C 2.515 178.689 176.300 -0.210 0.000 1.137 53 R CA 1.115 56.998 56.100 -0.362 0.000 0.951 53 R CB -0.352 29.643 30.300 -0.507 0.000 0.851 53 R HN 0.366 nan 8.270 nan 0.000 0.434 54 L N 0.379 121.499 121.223 -0.171 0.000 2.376 54 L HA -0.134 4.206 4.340 -0.001 0.000 0.219 54 L C 1.801 178.617 176.870 -0.090 0.000 1.133 54 L CA 0.219 54.993 54.840 -0.110 0.000 0.816 54 L CB -0.136 41.871 42.059 -0.087 0.000 0.933 54 L HN 0.201 nan 8.230 nan 0.000 0.449 55 L N -0.549 120.615 121.223 -0.100 0.000 2.375 55 L HA 0.015 4.355 4.340 -0.001 0.000 0.215 55 L C 2.468 179.289 176.870 -0.080 0.000 1.108 55 L CA 1.149 55.942 54.840 -0.078 0.000 0.830 55 L CB -0.536 41.479 42.059 -0.074 0.000 0.959 55 L HN 0.072 nan 8.230 nan 0.000 0.457 56 R N -0.453 119.987 120.500 -0.101 0.000 2.170 56 R HA -0.161 4.179 4.340 -0.001 0.000 0.242 56 R C 1.229 177.486 176.300 -0.072 0.000 1.145 56 R CA 1.179 57.222 56.100 -0.096 0.000 0.984 56 R CB -0.232 30.001 30.300 -0.111 0.000 0.869 56 R HN 0.402 nan 8.270 nan 0.000 0.455 57 N N 0.107 118.770 118.700 -0.063 0.000 2.336 57 N HA -0.039 4.701 4.740 -0.001 0.000 0.189 57 N C 0.513 175.999 175.510 -0.041 0.000 1.113 57 N CA 0.615 53.636 53.050 -0.048 0.000 0.858 57 N CB 0.434 38.895 38.487 -0.044 0.000 0.970 57 N HN 0.301 nan 8.380 nan 0.000 0.471 58 T N -1.935 112.593 114.554 -0.042 0.000 2.852 58 T HA 0.248 4.597 4.350 -0.001 0.000 0.281 58 T C 1.276 175.957 174.700 -0.032 0.000 0.993 58 T CA -0.410 61.669 62.100 -0.034 0.000 0.933 58 T CB 1.362 70.210 68.868 -0.033 0.000 1.187 58 T HN -0.190 nan 8.240 nan 0.000 0.559 59 E N -0.013 120.171 120.200 -0.026 0.000 2.072 59 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 59 E C 2.232 178.816 176.600 -0.027 0.000 0.985 59 E CA 0.906 57.292 56.400 -0.023 0.000 0.801 59 E CB -0.334 29.356 29.700 -0.017 0.000 0.750 59 E HN 0.583 nan 8.360 nan 0.000 0.452 60 R N 0.845 121.329 120.500 -0.027 0.000 2.127 60 R HA -0.079 4.260 4.340 -0.001 0.000 0.238 60 R C 2.184 178.459 176.300 -0.042 0.000 1.134 60 R CA 1.658 57.742 56.100 -0.028 0.000 0.975 60 R CB -0.977 29.309 30.300 -0.023 0.000 0.865 60 R HN 0.208 nan 8.270 nan 0.000 0.447 61 G N 0.330 109.101 108.800 -0.049 0.000 2.422 61 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 61 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 61 G C 1.377 176.238 174.900 -0.064 0.000 1.140 61 G CA 0.732 45.793 45.100 -0.065 0.000 0.775 61 G HN 0.434 nan 8.290 nan 0.000 0.545 62 K N -0.148 120.222 120.400 -0.049 0.000 2.026 62 K HA -0.038 4.281 4.320 -0.001 0.000 0.208 62 K C 2.390 178.963 176.600 -0.045 0.000 1.048 62 K CA 1.215 57.476 56.287 -0.044 0.000 0.929 62 K CB -0.285 32.195 32.500 -0.032 0.000 0.713 62 K HN 0.230 nan 8.250 nan 0.000 0.439 63 L N 1.254 122.453 121.223 -0.040 0.000 2.083 63 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 63 L C 2.233 179.072 176.870 -0.052 0.000 1.083 63 L CA 2.055 56.872 54.840 -0.038 0.000 0.752 63 L CB -0.749 41.292 42.059 -0.029 0.000 0.899 63 L HN 0.266 nan 8.230 nan 0.000 0.433 64 A N -0.307 122.473 122.820 -0.067 0.000 1.883 64 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 64 A C 2.481 179.987 177.584 -0.130 0.000 1.186 64 A CA 2.074 54.051 52.037 -0.099 0.000 0.624 64 A CB -1.289 17.643 19.000 -0.113 0.000 0.822 64 A HN 0.589 nan 8.150 nan 0.000 0.444 65 A N -0.329 122.422 122.820 -0.114 0.000 1.933 65 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 65 A C 1.916 179.451 177.584 -0.082 0.000 1.175 65 A CA 1.742 53.711 52.037 -0.113 0.000 0.628 65 A CB -0.551 18.400 19.000 -0.083 0.000 0.814 65 A HN 0.664 nan 8.150 nan 0.000 0.444 66 E N -0.159 120.006 120.200 -0.059 0.000 2.077 66 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 66 E C 1.347 177.927 176.600 -0.033 0.000 0.989 66 E CA 1.148 57.527 56.400 -0.036 0.000 0.800 66 E CB -0.201 29.484 29.700 -0.026 0.000 0.746 66 E HN 0.525 nan 8.360 nan 0.000 0.452 67 D N 0.436 120.808 120.400 -0.046 0.000 2.219 67 D HA -0.095 4.544 4.640 -0.001 0.000 0.205 67 D C 1.700 177.959 176.300 -0.067 0.000 0.970 67 D CA 0.951 54.934 54.000 -0.030 0.000 0.851 67 D CB -0.112 40.674 40.800 -0.024 0.000 0.943 67 D HN 0.150 nan 8.370 nan 0.000 0.488 68 A N 0.381 123.130 122.820 -0.119 0.000 2.119 68 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 68 A C 1.880 179.473 177.584 0.016 0.000 1.153 68 A CA 0.809 52.774 52.037 -0.120 0.000 0.692 68 A CB -0.593 18.218 19.000 -0.315 0.000 0.799 68 A HN 0.214 nan 8.150 nan 0.000 0.458 69 N N -0.865 117.835 118.700 -0.001 0.000 2.376 69 N HA 0.056 4.796 4.740 -0.001 0.000 0.177 69 N C -0.585 174.946 175.510 0.035 0.000 1.024 69 N CA -0.301 52.762 53.050 0.021 0.000 0.893 69 N CB -0.062 38.431 38.487 0.010 0.000 0.980 69 N HN 0.243 nan 8.380 nan 0.000 0.439 70 L N 1.932 123.180 121.223 0.042 0.000 2.584 70 L HA -0.023 4.317 4.340 -0.001 0.000 0.272 70 L C 0.720 177.665 176.870 0.125 0.000 1.195 70 L CA 0.392 55.291 54.840 0.097 0.000 0.920 70 L CB 0.092 42.248 42.059 0.163 0.000 1.173 70 L HN 0.084 nan 8.230 nan 0.000 0.489 71 S N 1.265 117.034 115.700 0.115 0.000 2.693 71 S HA 0.351 4.820 4.470 -0.001 0.000 0.276 71 S C 1.314 176.001 174.600 0.145 0.000 1.192 71 S CA -0.381 57.888 58.200 0.114 0.000 0.994 71 S CB 1.235 64.478 63.200 0.071 0.000 1.012 71 S HN 0.519 nan 8.310 nan 0.000 0.550 72 S N 1.114 116.889 115.700 0.126 0.000 2.392 72 S HA -0.100 4.370 4.470 -0.001 0.000 0.232 72 S C 1.977 176.603 174.600 0.042 0.000 1.041 72 S CA 1.697 59.946 58.200 0.081 0.000 1.026 72 S CB -1.159 62.062 63.200 0.034 0.000 0.845 72 S HN 0.967 nan 8.310 nan 0.000 0.465 73 G N 1.156 109.981 108.800 0.043 0.000 2.484 73 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.218 73 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.218 73 G C 0.803 175.737 174.900 0.056 0.000 1.130 73 G CA 0.649 45.769 45.100 0.033 0.000 0.784 73 G HN 0.469 nan 8.290 nan 0.000 0.543 74 D N 0.235 120.683 120.400 0.080 0.000 2.350 74 D HA 0.039 4.679 4.640 -0.001 0.000 0.213 74 D C 2.463 178.825 176.300 0.103 0.000 1.031 74 D CA -0.035 54.021 54.000 0.093 0.000 0.861 74 D CB 0.498 41.352 40.800 0.090 0.000 0.926 74 D HN 0.181 nan 8.370 nan 0.000 0.520 75 V N 1.942 121.917 119.914 0.102 0.000 2.332 75 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 75 V C 2.699 178.916 176.094 0.205 0.000 1.055 75 V CA 2.029 64.409 62.300 0.133 0.000 1.038 75 V CB -0.701 31.165 31.823 0.072 0.000 0.651 75 V HN 0.209 nan 8.190 nan 0.000 0.450 76 A N 0.207 123.084 122.820 0.095 0.000 1.883 76 A HA -0.303 4.017 4.320 -0.001 0.000 0.217 76 A C 2.207 179.878 177.584 0.144 0.000 1.186 76 A CA 2.166 54.236 52.037 0.054 0.000 0.624 76 A CB -0.865 18.052 19.000 -0.139 0.000 0.822 76 A HN 0.614 nan 8.150 nan 0.000 0.444 77 N N 0.436 119.214 118.700 0.130 0.000 2.453 77 N HA -0.064 4.676 4.740 -0.001 0.000 0.183 77 N C 1.580 177.171 175.510 0.134 0.000 1.041 77 N CA 0.991 54.123 53.050 0.138 0.000 0.900 77 N CB -0.172 38.392 38.487 0.128 0.000 0.961 77 N HN 0.377 nan 8.380 nan 0.000 0.443 78 A N -0.582 122.317 122.820 0.131 0.000 2.239 78 A HA 0.018 4.337 4.320 -0.001 0.000 0.209 78 A C 1.016 178.566 177.584 -0.057 0.000 1.171 78 A CA 0.391 52.442 52.037 0.024 0.000 0.768 78 A CB -0.517 18.463 19.000 -0.034 0.000 0.790 78 A HN 0.320 nan 8.150 nan 0.000 0.478 79 F N -0.977 118.992 119.950 0.032 0.000 2.695 79 F HA 0.091 4.618 4.527 -0.000 0.000 0.303 79 F C 2.192 178.055 175.800 0.105 0.000 1.091 79 F CA 0.459 58.489 58.000 0.051 0.000 1.300 79 F CB 0.123 39.120 39.000 -0.004 0.000 1.071 79 F HN 0.097 nan 8.300 nan 0.000 0.578 80 S N 0.419 116.266 115.700 0.244 0.000 2.372 80 S HA -0.238 4.232 4.470 -0.001 0.000 0.227 80 S C 2.550 177.284 174.600 0.224 0.000 1.044 80 S CA 1.666 60.007 58.200 0.235 0.000 1.050 80 S CB -1.034 62.260 63.200 0.157 0.000 0.901 80 S HN 0.539 nan 8.310 nan 0.000 0.447 81 G N 1.223 110.113 108.800 0.151 0.000 2.446 81 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.217 81 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.217 81 G C 1.565 176.549 174.900 0.141 0.000 1.168 81 G CA 1.013 46.183 45.100 0.116 0.000 0.771 81 G HN 0.615 nan 8.290 nan 0.000 0.551 82 A N -0.004 122.922 122.820 0.176 0.000 1.929 82 A HA 0.169 4.489 4.320 -0.001 0.000 0.216 82 A C 2.199 179.938 177.584 0.257 0.000 1.176 82 A CA 1.286 53.442 52.037 0.199 0.000 0.628 82 A CB -0.505 18.633 19.000 0.229 0.000 0.816 82 A HN 0.382 nan 8.150 nan 0.000 0.444 83 F N 0.027 120.067 119.950 0.149 0.000 2.171 83 F HA 0.116 4.642 4.527 -0.001 0.000 0.300 83 F C 1.835 177.712 175.800 0.129 0.000 1.090 83 F CA 1.723 59.795 58.000 0.119 0.000 1.293 83 F CB 0.175 39.246 39.000 0.118 0.000 1.013 83 F HN 0.413 nan 8.300 nan 0.000 0.486 84 G N -0.289 108.611 108.800 0.166 0.000 2.184 84 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.206 84 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.206 84 G C -0.082 174.876 174.900 0.097 0.000 0.995 84 G CA 0.124 45.263 45.100 0.065 0.000 0.651 84 G HN 0.849 nan 8.290 nan 0.000 0.511 85 S N -0.521 115.309 115.700 0.217 0.000 2.547 85 S HA 0.734 5.204 4.470 -0.001 0.000 0.270 85 S C -3.302 171.442 174.600 0.239 0.000 1.150 85 S CA -0.955 57.355 58.200 0.184 0.000 0.850 85 S CB 2.864 66.142 63.200 0.131 0.000 1.118 85 S HN 0.381 nan 8.310 nan 0.000 0.461 86 P HA 0.210 nan 4.420 nan 0.000 0.263 86 P C -0.801 176.577 177.300 0.130 0.000 1.195 86 P CA 0.075 63.244 63.100 0.115 0.000 0.762 86 P CB 0.086 31.823 31.700 0.061 0.000 0.799 87 I N 4.374 125.019 120.570 0.125 0.000 2.316 87 I HA 0.157 4.327 4.170 -0.001 0.000 0.286 87 I C 0.854 177.063 176.117 0.153 0.000 1.107 87 I CA 0.008 61.366 61.300 0.096 0.000 1.219 87 I CB 0.225 38.223 38.000 -0.003 0.000 1.455 87 I HN 0.361 nan 8.210 nan 0.000 0.498 88 T N -0.887 113.734 114.554 0.112 0.000 2.901 88 T HA 0.279 4.628 4.350 -0.001 0.000 0.293 88 T C 0.734 175.346 174.700 -0.146 0.000 1.084 88 T CA -0.775 61.339 62.100 0.024 0.000 1.008 88 T CB 2.374 71.231 68.868 -0.019 0.000 1.170 88 T HN 0.485 nan 8.240 nan 0.000 0.509 89 E N 0.267 120.141 120.200 -0.544 0.000 2.153 89 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 89 E C 1.343 177.844 176.600 -0.165 0.000 0.988 89 E CA 1.108 57.223 56.400 -0.475 0.000 0.811 89 E CB 0.023 29.390 29.700 -0.555 0.000 0.746 89 E HN 0.507 nan 8.360 nan 0.000 0.466 90 K N 0.520 120.846 120.400 -0.124 0.000 2.167 90 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 90 K C 1.331 177.917 176.600 -0.023 0.000 1.052 90 K CA 1.226 57.479 56.287 -0.057 0.000 0.956 90 K CB 0.285 32.756 32.500 -0.047 0.000 0.735 90 K HN 0.143 nan 8.250 nan 0.000 0.451 91 D N -0.911 119.481 120.400 -0.013 0.000 2.367 91 D HA 0.142 4.782 4.640 -0.001 0.000 0.207 91 D C -0.332 175.993 176.300 0.043 0.000 1.034 91 D CA 0.421 54.425 54.000 0.007 0.000 0.861 91 D CB 0.834 41.636 40.800 0.003 0.000 0.943 91 D HN 0.086 nan 8.370 nan 0.000 0.515 92 A N 1.461 124.319 122.820 0.063 0.000 3.208 92 A HA 0.235 4.555 4.320 -0.001 0.000 0.252 92 A C -2.080 175.569 177.584 0.109 0.000 1.225 92 A CA -0.668 51.442 52.037 0.121 0.000 0.980 92 A CB 0.728 19.831 19.000 0.172 0.000 1.414 92 A HN -0.191 nan 8.150 nan 0.000 0.721 93 P HA -0.179 nan 4.420 nan 0.000 0.218 93 P C 1.532 178.886 177.300 0.091 0.000 1.148 93 P CA 1.854 64.993 63.100 0.067 0.000 0.822 93 P CB 0.284 32.001 31.700 0.029 0.000 0.784 94 A N 0.080 122.946 122.820 0.077 0.000 1.873 94 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 94 A C 2.253 179.860 177.584 0.038 0.000 1.186 94 A CA 1.480 53.548 52.037 0.052 0.000 0.616 94 A CB -1.604 17.424 19.000 0.047 0.000 0.823 94 A HN 0.178 nan 8.150 nan 0.000 0.442 95 L N -0.735 120.520 121.223 0.053 0.000 2.027 95 L HA -0.150 4.190 4.340 -0.001 0.000 0.206 95 L C 2.354 179.213 176.870 -0.019 0.000 1.074 95 L CA 2.587 57.422 54.840 -0.008 0.000 0.745 95 L CB -0.998 41.057 42.059 -0.007 0.000 0.898 95 L HN 0.631 nan 8.230 nan 0.000 0.433 96 H N -0.315 118.731 119.070 -0.040 0.000 2.422 96 H HA -0.172 4.384 4.556 -0.001 0.000 0.298 96 H C 2.040 177.352 175.328 -0.026 0.000 1.098 96 H CA 1.639 57.665 56.048 -0.036 0.000 1.315 96 H CB 0.338 30.092 29.762 -0.013 0.000 1.382 96 H HN 0.240 nan 8.280 nan 0.000 0.523 97 K N 0.776 121.227 120.400 0.085 0.000 2.103 97 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 97 K C 2.397 179.000 176.600 0.006 0.000 1.052 97 K CA 0.552 56.868 56.287 0.048 0.000 0.945 97 K CB -0.448 32.091 32.500 0.065 0.000 0.722 97 K HN 0.280 nan 8.250 nan 0.000 0.443 98 L N 1.587 122.809 121.223 -0.002 0.000 1.970 98 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 98 L C 2.163 179.072 176.870 0.066 0.000 1.071 98 L CA 1.659 56.514 54.840 0.026 0.000 0.751 98 L CB -0.610 41.380 42.059 -0.116 0.000 0.889 98 L HN 0.116 nan 8.230 nan 0.000 0.432 99 L N -1.328 119.855 121.223 -0.065 0.000 2.141 99 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 99 L C 2.285 179.091 176.870 -0.107 0.000 1.094 99 L CA 1.483 56.267 54.840 -0.095 0.000 0.763 99 L CB -1.170 40.768 42.059 -0.203 0.000 0.908 99 L HN 0.285 nan 8.230 nan 0.000 0.437 100 T N -1.080 113.371 114.554 -0.172 0.000 2.857 100 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 100 T C 1.649 176.263 174.700 -0.143 0.000 1.048 100 T CA 1.402 63.397 62.100 -0.174 0.000 1.139 100 T CB -0.317 68.432 68.868 -0.198 0.000 0.874 100 T HN 0.355 nan 8.240 nan 0.000 0.455 101 N N 0.742 119.347 118.700 -0.158 0.000 2.515 101 N HA 0.040 4.780 4.740 -0.001 0.000 0.185 101 N C 1.722 177.002 175.510 -0.383 0.000 1.109 101 N CA 0.310 53.143 53.050 -0.361 0.000 0.903 101 N CB -0.050 38.057 38.487 -0.634 0.000 0.969 101 N HN 0.520 nan 8.380 nan 0.000 0.450 102 M N -2.266 117.314 119.600 -0.034 0.000 2.337 102 M HA 0.254 4.733 4.480 -0.001 0.000 0.256 102 M C 1.166 177.438 176.300 -0.045 0.000 1.075 102 M CA 0.127 55.503 55.300 0.125 0.000 1.024 102 M CB 0.008 32.808 32.600 0.332 0.000 1.429 102 M HN -0.054 nan 8.290 nan 0.000 0.497 103 I N 1.791 122.293 120.570 -0.113 0.000 2.143 103 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 103 I C 2.174 178.168 176.117 -0.205 0.000 1.068 103 I CA 1.580 62.796 61.300 -0.141 0.000 1.326 103 I CB -0.541 37.376 38.000 -0.140 0.000 1.028 103 I HN 0.434 nan 8.210 nan 0.000 0.412 104 E N 0.186 120.143 120.200 -0.404 0.000 2.442 104 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 104 E C 1.478 177.838 176.600 -0.400 0.000 1.030 104 E CA 0.428 56.470 56.400 -0.596 0.000 0.869 104 E CB -0.164 28.713 29.700 -1.372 0.000 0.857 104 E HN 0.521 nan 8.360 nan 0.000 0.505 105 D N 1.087 121.360 120.400 -0.212 0.000 2.117 105 D HA -0.096 4.544 4.640 -0.001 0.000 0.198 105 D C 1.798 178.100 176.300 0.003 0.000 0.982 105 D CA 1.353 55.364 54.000 0.019 0.000 0.828 105 D CB 0.128 40.971 40.800 0.072 0.000 0.967 105 D HN 0.149 nan 8.370 nan 0.000 0.464 106 A N 0.630 123.430 122.820 -0.033 0.000 1.878 106 A HA 0.131 4.451 4.320 -0.001 0.000 0.213 106 A C 2.315 179.890 177.584 -0.014 0.000 1.192 106 A CA 1.607 53.634 52.037 -0.016 0.000 0.619 106 A CB -0.750 18.238 19.000 -0.020 0.000 0.837 106 A HN 0.281 nan 8.150 nan 0.000 0.446 107 G N -0.873 107.902 108.800 -0.041 0.000 2.464 107 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.217 107 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.217 107 G C 1.203 176.109 174.900 0.009 0.000 1.138 107 G CA 1.481 46.571 45.100 -0.017 0.000 0.793 107 G HN 0.530 nan 8.290 nan 0.000 0.539 108 D N -0.472 119.932 120.400 0.006 0.000 3.194 108 D HA 0.094 4.733 4.640 -0.001 0.000 0.290 108 D C 2.509 178.875 176.300 0.110 0.000 1.280 108 D CA -0.166 53.879 54.000 0.075 0.000 1.058 108 D CB -0.434 40.441 40.800 0.124 0.000 1.241 108 D HN 0.102 nan 8.370 nan 0.000 0.421 109 L N 0.803 122.120 121.223 0.158 0.000 2.043 109 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 109 L C 2.390 179.305 176.870 0.076 0.000 1.075 109 L CA 1.561 56.483 54.840 0.137 0.000 0.752 109 L CB -0.541 41.620 42.059 0.170 0.000 0.891 109 L HN 0.114 nan 8.230 nan 0.000 0.432 110 A N -0.889 121.965 122.820 0.055 0.000 2.209 110 A HA -0.085 4.235 4.320 -0.001 0.000 0.212 110 A C 2.063 179.660 177.584 0.022 0.000 1.158 110 A CA 1.625 53.681 52.037 0.032 0.000 0.742 110 A CB -0.545 18.468 19.000 0.022 0.000 0.790 110 A HN 0.571 nan 8.150 nan 0.000 0.472 111 T N -4.856 109.718 114.554 0.033 0.000 2.964 111 T HA 0.138 4.487 4.350 -0.001 0.000 0.250 111 T C 1.729 176.462 174.700 0.054 0.000 0.982 111 T CA 0.428 62.544 62.100 0.025 0.000 0.959 111 T CB -0.256 68.622 68.868 0.017 0.000 1.141 111 T HN 0.331 nan 8.240 nan 0.000 0.494 112 R N 1.547 122.086 120.500 0.065 0.000 2.168 112 R HA -0.224 4.115 4.340 -0.001 0.000 0.242 112 R C 2.532 178.875 176.300 0.071 0.000 1.123 112 R CA 2.338 58.481 56.100 0.073 0.000 0.928 112 R CB -0.944 29.400 30.300 0.072 0.000 0.873 112 R HN 0.426 nan 8.270 nan 0.000 0.434 113 S N -0.788 114.944 115.700 0.055 0.000 2.380 113 S HA -0.259 4.211 4.470 -0.001 0.000 0.229 113 S C 1.939 176.577 174.600 0.063 0.000 1.050 113 S CA 2.006 60.230 58.200 0.041 0.000 1.100 113 S CB -0.413 62.798 63.200 0.019 0.000 0.984 113 S HN 0.602 nan 8.310 nan 0.000 0.434 114 A N 0.753 123.637 122.820 0.106 0.000 1.929 114 A HA 0.034 4.354 4.320 -0.001 0.000 0.216 114 A C 2.122 179.896 177.584 0.316 0.000 1.176 114 A CA 1.647 53.822 52.037 0.230 0.000 0.628 114 A CB -0.628 18.557 19.000 0.308 0.000 0.816 114 A HN 0.653 nan 8.150 nan 0.000 0.444 115 K N -0.251 120.276 120.400 0.212 0.000 2.032 115 K HA -0.205 4.114 4.320 -0.001 0.000 0.209 115 K C 0.998 177.709 176.600 0.185 0.000 1.048 115 K CA 1.831 58.245 56.287 0.212 0.000 0.927 115 K CB -0.171 32.413 32.500 0.140 0.000 0.712 115 K HN 0.347 nan 8.250 nan 0.000 0.441 116 D N -1.076 119.402 120.400 0.130 0.000 2.277 116 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 116 D C 1.650 177.989 176.300 0.065 0.000 0.962 116 D CA 0.875 54.929 54.000 0.091 0.000 0.865 116 D CB -0.035 40.806 40.800 0.068 0.000 0.939 116 D HN 0.405 nan 8.370 nan 0.000 0.510 117 H N -0.862 118.168 119.070 -0.067 0.000 2.384 117 H HA -0.045 4.511 4.556 -0.001 0.000 0.300 117 H C 1.276 176.464 175.328 -0.233 0.000 1.057 117 H CA 1.425 57.344 56.048 -0.215 0.000 1.370 117 H CB 0.001 29.515 29.762 -0.414 0.000 1.417 117 H HN 0.044 nan 8.280 nan 0.000 0.527 118 Y N 0.036 120.385 120.300 0.083 0.000 2.448 118 Y HA 0.109 4.659 4.550 -0.001 0.000 0.289 118 Y C 1.071 176.973 175.900 0.003 0.000 1.114 118 Y CA 0.645 58.754 58.100 0.014 0.000 1.235 118 Y CB -0.073 38.462 38.460 0.125 0.000 1.045 118 Y HN 0.096 nan 8.280 nan 0.000 0.554 119 M N 0.886 120.595 119.600 0.183 0.000 2.210 119 M HA -0.320 4.160 4.480 -0.001 0.000 0.198 119 M C 0.183 176.562 176.300 0.132 0.000 0.319 119 M CA 0.638 56.013 55.300 0.124 0.000 0.399 119 M CB -1.247 31.383 32.600 0.049 0.000 1.227 119 M HN 0.234 nan 8.290 nan 0.000 0.931 120 R N 1.367 121.983 120.500 0.193 0.000 2.570 120 R HA 0.354 4.693 4.340 -0.001 0.000 0.277 120 R C 0.124 176.530 176.300 0.177 0.000 1.039 120 R CA -0.056 56.145 56.100 0.169 0.000 1.065 120 R CB 0.603 31.022 30.300 0.198 0.000 0.964 120 R HN 0.505 nan 8.270 nan 0.000 0.428 121 I N 3.904 124.573 120.570 0.164 0.000 2.754 121 I HA 0.045 4.215 4.170 -0.001 0.000 0.285 121 I C 0.160 176.394 176.117 0.196 0.000 1.166 121 I CA 0.023 61.406 61.300 0.138 0.000 1.417 121 I CB 0.441 38.538 38.000 0.161 0.000 1.382 121 I HN 0.663 nan 8.210 nan 0.000 0.588 122 R N 6.603 127.043 120.500 -0.099 0.000 2.532 122 R HA 0.298 4.638 4.340 -0.001 0.000 0.272 122 R C -1.893 174.085 176.300 -0.537 0.000 1.032 122 R CA -1.415 54.480 56.100 -0.342 0.000 1.089 122 R CB 0.337 30.306 30.300 -0.552 0.000 1.098 122 R HN 0.436 nan 8.270 nan 0.000 0.526 123 P HA -0.242 nan 4.420 nan 0.000 0.214 123 P C 1.106 178.266 177.300 -0.233 0.000 1.169 123 P CA 1.580 64.135 63.100 -0.908 0.000 0.908 123 P CB -0.119 31.060 31.700 -0.868 0.000 0.791 124 F N -0.257 119.678 119.950 -0.024 0.000 2.154 124 F HA -0.148 4.378 4.527 -0.001 0.000 0.301 124 F C 2.041 177.900 175.800 0.097 0.000 1.087 124 F CA 1.239 59.301 58.000 0.103 0.000 1.274 124 F CB -1.788 37.267 39.000 0.093 0.000 1.009 124 F HN -0.129 nan 8.300 nan 0.000 0.485 125 A N 0.424 122.840 122.820 -0.673 0.000 1.898 125 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 125 A C 2.185 179.718 177.584 -0.085 0.000 1.181 125 A CA 1.277 53.119 52.037 -0.324 0.000 0.620 125 A CB -1.579 17.128 19.000 -0.487 0.000 0.819 125 A HN 0.523 nan 8.150 nan 0.000 0.442 126 F N -0.574 119.238 119.950 -0.231 0.000 2.095 126 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 126 F C 1.784 177.411 175.800 -0.289 0.000 1.104 126 F CA 1.811 59.680 58.000 -0.218 0.000 1.232 126 F CB -0.212 38.681 39.000 -0.180 0.000 0.987 126 F HN 0.310 nan 8.300 nan 0.000 0.475 127 Y N 0.214 120.593 120.300 0.132 0.000 2.466 127 Y HA 0.272 4.822 4.550 -0.000 0.000 0.272 127 Y C 1.720 177.648 175.900 0.048 0.000 1.169 127 Y CA 0.211 58.355 58.100 0.073 0.000 1.285 127 Y CB -0.359 38.163 38.460 0.103 0.000 1.078 127 Y HN 0.155 nan 8.280 nan 0.000 0.523 128 G N 1.286 110.172 108.800 0.143 0.000 2.341 128 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.292 128 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.292 128 G C -0.259 174.745 174.900 0.174 0.000 1.021 128 G CA 0.670 45.847 45.100 0.127 0.000 0.905 128 G HN 0.302 nan 8.290 nan 0.000 0.508 129 V N -0.664 119.399 119.914 0.248 0.000 3.126 129 V HA 0.887 5.006 4.120 -0.001 0.000 0.314 129 V C 0.988 177.219 176.094 0.228 0.000 1.138 129 V CA 0.318 62.745 62.300 0.212 0.000 1.034 129 V CB 2.055 34.011 31.823 0.222 0.000 1.075 129 V HN 1.197 nan 8.190 nan 0.000 0.442 130 S N 2.047 117.826 115.700 0.133 0.000 2.625 130 S HA 0.512 4.981 4.470 -0.001 0.000 0.262 130 S C 0.288 174.934 174.600 0.077 0.000 1.223 130 S CA 0.356 58.590 58.200 0.056 0.000 0.993 130 S CB 1.180 64.382 63.200 0.003 0.000 1.051 130 S HN 1.366 nan 8.310 nan 0.000 0.562 131 T N -2.884 111.660 114.554 -0.017 0.000 2.864 131 T HA 0.329 4.679 4.350 -0.001 0.000 0.276 131 T C 1.509 176.208 174.700 -0.001 0.000 1.006 131 T CA -0.184 61.945 62.100 0.049 0.000 0.970 131 T CB 0.366 69.320 68.868 0.144 0.000 1.420 131 T HN 1.248 nan 8.240 nan 0.000 0.601 132 c N -0.006 118.565 118.600 -0.048 0.000 2.563 132 c HA 0.362 4.931 4.570 -0.001 0.000 0.268 132 c C 0.839 174.886 174.090 -0.073 0.000 1.365 132 c CA -0.126 56.151 56.329 -0.085 0.000 1.754 132 c CB -1.986 40.440 42.510 -0.141 0.000 1.932 132 c HN 0.845 nan 8.230 nan 0.000 0.536 140 L N 1.619 122.805 121.223 -0.062 0.000 2.289 140 L HA 0.355 4.695 4.340 -0.001 0.000 0.285 140 L C 0.715 177.651 176.870 0.109 0.000 1.049 140 L CA -0.616 54.177 54.840 -0.078 0.000 0.804 140 L CB 1.608 43.453 42.059 -0.357 0.000 1.195 140 L HN 0.017 nan 8.230 nan 0.000 0.428 141 S N 1.830 117.575 115.700 0.075 0.000 2.558 141 S HA 0.014 4.484 4.470 -0.001 0.000 0.291 141 S C 0.868 175.560 174.600 0.153 0.000 1.306 141 S CA 0.192 58.448 58.200 0.093 0.000 1.056 141 S CB 0.408 63.640 63.200 0.053 0.000 0.836 141 S HN 0.682 nan 8.310 nan 0.000 0.504 142 K N 2.454 122.890 120.400 0.061 0.000 2.373 142 K HA 0.236 4.555 4.320 -0.001 0.000 0.200 142 K C 0.178 176.735 176.600 -0.073 0.000 1.054 142 K CA -0.138 56.107 56.287 -0.070 0.000 1.065 142 K CB 0.266 32.735 32.500 -0.051 0.000 0.886 142 K HN 0.488 nan 8.250 nan 0.000 0.546 143 N N -0.527 118.179 118.700 0.010 0.000 3.201 143 N HA 0.188 4.928 4.740 -0.001 0.000 0.344 143 N C 0.248 175.819 175.510 0.101 0.000 1.465 143 N CA 0.129 53.211 53.050 0.053 0.000 0.731 143 N CB 0.926 39.445 38.487 0.053 0.000 1.677 143 N HN 0.045 nan 8.380 nan 0.000 0.631 144 G N 0.315 109.198 108.800 0.138 0.000 2.283 144 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.280 144 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.280 144 G C 0.840 175.876 174.900 0.228 0.000 1.029 144 G CA 1.121 46.325 45.100 0.173 0.000 0.840 144 G HN 0.484 nan 8.290 nan 0.000 0.505 145 S N -1.442 114.419 115.700 0.269 0.000 2.406 145 S HA 0.063 4.532 4.470 -0.001 0.000 0.228 145 S C 0.915 175.757 174.600 0.403 0.000 1.020 145 S CA 1.071 59.501 58.200 0.384 0.000 0.965 145 S CB -0.043 63.386 63.200 0.381 0.000 0.798 145 S HN 0.784 nan 8.310 nan 0.000 0.488 146 Y N 3.618 124.037 120.300 0.199 0.000 2.334 146 Y HA 0.545 5.094 4.550 -0.001 0.000 0.336 146 Y C -2.609 173.372 175.900 0.135 0.000 0.960 146 Y CA -2.648 55.529 58.100 0.128 0.000 1.164 146 Y CB 1.573 40.075 38.460 0.071 0.000 1.155 146 Y HN 0.132 nan 8.280 nan 0.000 0.478 147 P HA 0.135 nan 4.420 nan 0.000 0.284 147 P C -0.873 176.317 177.300 -0.184 0.000 1.287 147 P CA -0.625 62.217 63.100 -0.430 0.000 0.824 147 P CB 1.666 33.066 31.700 -0.501 0.000 1.180 148 S N -0.616 114.912 115.700 -0.288 0.000 2.488 148 S HA 0.283 4.752 4.470 -0.001 0.000 0.278 148 S C 1.723 176.273 174.600 -0.084 0.000 1.259 148 S CA 0.071 58.064 58.200 -0.345 0.000 1.061 148 S CB -0.750 62.042 63.200 -0.681 0.000 0.910 148 S HN 0.556 nan 8.310 nan 0.000 0.491 149 G N 3.288 112.117 108.800 0.049 0.000 2.394 149 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.215 149 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.215 149 G C 1.235 176.192 174.900 0.095 0.000 1.165 149 G CA 0.899 46.041 45.100 0.070 0.000 0.784 149 G HN 0.911 nan 8.290 nan 0.000 0.535 150 H N 0.629 119.753 119.070 0.090 0.000 2.319 150 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 150 H C 2.726 178.104 175.328 0.083 0.000 1.092 150 H CA 2.257 58.368 56.048 0.105 0.000 1.302 150 H CB -0.208 29.657 29.762 0.171 0.000 1.373 150 H HN 0.259 nan 8.280 nan 0.000 0.497 151 T N -1.055 113.567 114.554 0.113 0.000 2.746 151 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 151 T C 2.257 176.979 174.700 0.036 0.000 1.039 151 T CA 1.406 63.531 62.100 0.042 0.000 1.142 151 T CB -0.560 68.283 68.868 -0.043 0.000 0.866 151 T HN 0.371 nan 8.240 nan 0.000 0.444 152 S N 0.422 116.131 115.700 0.015 0.000 2.368 152 S HA -0.157 4.313 4.470 -0.001 0.000 0.225 152 S C 2.217 176.854 174.600 0.062 0.000 1.030 152 S CA 1.880 60.109 58.200 0.049 0.000 0.999 152 S CB -0.713 62.494 63.200 0.013 0.000 0.844 152 S HN 0.530 nan 8.310 nan 0.000 0.459 153 T N 0.726 115.276 114.554 -0.006 0.000 2.821 153 T HA 0.040 4.389 4.350 -0.001 0.000 0.267 153 T C 1.859 176.552 174.700 -0.011 0.000 1.046 153 T CA 1.229 63.307 62.100 -0.038 0.000 1.139 153 T CB -0.938 67.872 68.868 -0.096 0.000 0.871 153 T HN 0.567 nan 8.240 nan 0.000 0.454 154 G N 0.040 108.831 108.800 -0.014 0.000 2.418 154 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 154 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 154 G C 1.472 176.541 174.900 0.283 0.000 1.158 154 G CA 0.345 45.526 45.100 0.134 0.000 0.771 154 G HN 0.559 nan 8.290 nan 0.000 0.545 155 W N 1.460 122.782 121.300 0.037 0.000 2.409 155 W HA 0.040 4.699 4.660 -0.001 0.000 0.299 155 W C 2.608 179.134 176.519 0.012 0.000 1.203 155 W CA 1.177 58.550 57.345 0.046 0.000 1.298 155 W CB -0.003 29.463 29.460 0.010 0.000 1.127 155 W HN 0.320 nan 8.180 nan 0.000 0.528 156 A N 0.583 123.421 122.820 0.029 0.000 1.902 156 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 156 A C 1.863 179.339 177.584 -0.181 0.000 1.181 156 A CA 2.508 54.486 52.037 -0.099 0.000 0.623 156 A CB -1.293 17.688 19.000 -0.030 0.000 0.818 156 A HN 0.283 nan 8.150 nan 0.000 0.443 157 T N 0.344 114.797 114.554 -0.168 0.000 2.746 157 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 157 T C 2.221 176.616 174.700 -0.509 0.000 1.039 157 T CA 1.624 63.539 62.100 -0.308 0.000 1.142 157 T CB -0.475 68.205 68.868 -0.314 0.000 0.866 157 T HN 0.613 nan 8.240 nan 0.000 0.444 158 A N 1.416 123.950 122.820 -0.476 0.000 1.877 158 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 158 A C 2.184 179.520 177.584 -0.414 0.000 1.186 158 A CA 1.198 52.962 52.037 -0.455 0.000 0.620 158 A CB -0.812 18.085 19.000 -0.172 0.000 0.822 158 A HN 0.328 nan 8.150 nan 0.000 0.443 159 L N -0.347 120.579 121.223 -0.494 0.000 2.042 159 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 159 L C 2.624 179.374 176.870 -0.200 0.000 1.076 159 L CA 1.466 56.075 54.840 -0.384 0.000 0.749 159 L CB -1.005 40.814 42.059 -0.400 0.000 0.893 159 L HN 0.228 nan 8.230 nan 0.000 0.432 160 V N -1.246 118.564 119.914 -0.172 0.000 2.307 160 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 160 V C 2.395 178.405 176.094 -0.139 0.000 1.045 160 V CA 0.963 63.218 62.300 -0.075 0.000 1.024 160 V CB -0.438 31.366 31.823 -0.032 0.000 0.651 160 V HN 0.260 nan 8.190 nan 0.000 0.449 161 L N 0.539 121.613 121.223 -0.248 0.000 2.131 161 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 161 L C 2.455 179.281 176.870 -0.074 0.000 1.092 161 L CA 2.063 56.760 54.840 -0.237 0.000 0.759 161 L CB -1.016 40.788 42.059 -0.425 0.000 0.903 161 L HN 0.290 nan 8.230 nan 0.000 0.435 162 A N -1.335 121.423 122.820 -0.102 0.000 2.014 162 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 162 A C 2.306 179.857 177.584 -0.055 0.000 1.163 162 A CA 1.424 53.425 52.037 -0.059 0.000 0.652 162 A CB -0.463 18.486 19.000 -0.086 0.000 0.808 162 A HN 0.525 nan 8.150 nan 0.000 0.449 163 E N -0.230 119.937 120.200 -0.055 0.000 2.208 163 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 163 E C 1.684 178.250 176.600 -0.057 0.000 0.988 163 E CA 0.870 57.252 56.400 -0.030 0.000 0.828 163 E CB -0.146 29.568 29.700 0.023 0.000 0.763 163 E HN 0.678 nan 8.360 nan 0.000 0.478 164 I N 0.738 121.251 120.570 -0.095 0.000 2.333 164 I HA -0.113 4.057 4.170 -0.001 0.000 0.246 164 I C 1.247 177.147 176.117 -0.362 0.000 1.106 164 I CA 0.475 61.664 61.300 -0.184 0.000 1.411 164 I CB 0.175 38.072 38.000 -0.172 0.000 1.082 164 I HN 0.006 nan 8.210 nan 0.000 0.420 165 N N 0.879 119.413 118.700 -0.277 0.000 2.886 165 N HA 0.163 4.902 4.740 -0.001 0.000 0.285 165 N C -1.796 173.642 175.510 -0.119 0.000 1.706 165 N CA -2.155 50.688 53.050 -0.346 0.000 0.904 165 N CB 0.569 38.688 38.487 -0.614 0.000 1.224 165 N HN -0.030 nan 8.380 nan 0.000 0.488 166 P HA -0.202 nan 4.420 nan 0.000 0.217 166 P C 0.849 178.143 177.300 -0.010 0.000 1.148 166 P CA 1.195 64.280 63.100 -0.024 0.000 0.828 166 P CB 0.491 32.185 31.700 -0.010 0.000 0.783 167 Q N -0.303 119.495 119.800 -0.003 0.000 2.297 167 Q HA -0.104 4.235 4.340 -0.001 0.000 0.208 167 Q C 1.437 177.438 176.000 0.002 0.000 0.981 167 Q CA 1.134 56.941 55.803 0.007 0.000 0.876 167 Q CB -0.261 28.490 28.738 0.022 0.000 0.921 167 Q HN 0.485 nan 8.270 nan 0.000 0.446 168 R N 0.700 121.194 120.500 -0.010 0.000 2.662 168 R HA 0.089 4.429 4.340 -0.001 0.000 0.396 168 R C 1.652 177.971 176.300 0.032 0.000 1.096 168 R CA -0.057 56.049 56.100 0.009 0.000 1.081 168 R CB 0.390 30.688 30.300 -0.004 0.000 1.382 168 R HN 0.349 nan 8.270 nan 0.000 0.580 169 Q N 0.328 120.140 119.800 0.020 0.000 2.096 169 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 169 Q C 0.944 176.972 176.000 0.048 0.000 0.982 169 Q CA 1.381 57.199 55.803 0.024 0.000 0.850 169 Q CB -0.178 28.562 28.738 0.004 0.000 0.901 169 Q HN 0.187 nan 8.270 nan 0.000 0.422 170 N N 0.939 119.668 118.700 0.048 0.000 2.142 170 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 170 N C 1.571 177.130 175.510 0.082 0.000 1.023 170 N CA 1.611 54.697 53.050 0.060 0.000 0.852 170 N CB -0.121 38.391 38.487 0.042 0.000 0.998 170 N HN 0.345 nan 8.380 nan 0.000 0.424 171 E N 1.191 121.439 120.200 0.081 0.000 2.051 171 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 171 E C 2.148 178.838 176.600 0.151 0.000 0.991 171 E CA 0.595 57.054 56.400 0.099 0.000 0.799 171 E CB -0.335 29.420 29.700 0.092 0.000 0.748 171 E HN 0.354 nan 8.360 nan 0.000 0.449 172 I N 0.026 120.704 120.570 0.179 0.000 2.163 172 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 172 I C 1.878 178.164 176.117 0.281 0.000 1.085 172 I CA 0.650 62.115 61.300 0.276 0.000 1.347 172 I CB -0.194 37.930 38.000 0.207 0.000 1.044 172 I HN 0.138 nan 8.210 nan 0.000 0.408 173 L N 0.681 122.007 121.223 0.172 0.000 2.083 173 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 173 L C 2.404 179.480 176.870 0.343 0.000 1.083 173 L CA 1.759 56.712 54.840 0.188 0.000 0.752 173 L CB -1.113 41.027 42.059 0.134 0.000 0.899 173 L HN 0.144 nan 8.230 nan 0.000 0.433 174 K N -0.111 120.433 120.400 0.239 0.000 2.057 174 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 174 K C 2.281 179.020 176.600 0.233 0.000 1.049 174 K CA 1.256 57.669 56.287 0.210 0.000 0.931 174 K CB -0.188 32.380 32.500 0.113 0.000 0.714 174 K HN -0.016 nan 8.250 nan 0.000 0.440 175 R N -0.041 120.565 120.500 0.177 0.000 2.081 175 R HA -0.005 4.334 4.340 -0.001 0.000 0.235 175 R C 2.187 178.518 176.300 0.051 0.000 1.131 175 R CA 2.163 58.287 56.100 0.039 0.000 0.960 175 R CB -1.243 29.000 30.300 -0.094 0.000 0.856 175 R HN 0.336 nan 8.270 nan 0.000 0.436 176 G N -1.048 107.932 108.800 0.300 0.000 2.422 176 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.218 176 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.218 176 G C 1.417 176.601 174.900 0.474 0.000 1.146 176 G CA 0.852 46.231 45.100 0.465 0.000 0.769 176 G HN 0.466 nan 8.290 nan 0.000 0.547 177 Y N 1.308 121.845 120.300 0.395 0.000 2.200 177 Y HA -0.036 4.514 4.550 -0.001 0.000 0.290 177 Y C 2.777 178.742 175.900 0.110 0.000 1.137 177 Y CA 1.756 59.995 58.100 0.231 0.000 1.163 177 Y CB 0.161 38.736 38.460 0.191 0.000 0.988 177 Y HN 0.134 nan 8.280 nan 0.000 0.518 178 E N 0.365 120.744 120.200 0.299 0.000 2.204 178 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 178 E C 2.308 178.950 176.600 0.070 0.000 0.990 178 E CA 0.985 57.485 56.400 0.166 0.000 0.821 178 E CB -0.431 29.341 29.700 0.120 0.000 0.750 178 E HN 0.553 nan 8.360 nan 0.000 0.477 179 L N 0.045 121.307 121.223 0.065 0.000 2.079 179 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 179 L C 2.430 179.364 176.870 0.108 0.000 1.081 179 L CA 1.409 56.297 54.840 0.080 0.000 0.752 179 L CB -0.662 41.453 42.059 0.094 0.000 0.896 179 L HN 0.192 nan 8.230 nan 0.000 0.433 180 G N -1.290 107.535 108.800 0.043 0.000 2.402 180 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 180 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 180 G C 1.453 176.342 174.900 -0.018 0.000 1.162 180 G CA 0.070 45.169 45.100 -0.002 0.000 0.777 180 G HN 0.251 nan 8.290 nan 0.000 0.539 181 Q N 1.025 120.792 119.800 -0.054 0.000 2.234 181 Q HA -0.042 4.297 4.340 -0.001 0.000 0.206 181 Q C 2.818 178.814 176.000 -0.006 0.000 0.980 181 Q CA 1.132 56.926 55.803 -0.015 0.000 0.869 181 Q CB -0.550 28.209 28.738 0.036 0.000 0.912 181 Q HN 0.425 nan 8.270 nan 0.000 0.436 182 S N 0.731 116.424 115.700 -0.011 0.000 2.368 182 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 182 S C 1.749 176.284 174.600 -0.110 0.000 1.030 182 S CA 0.783 58.948 58.200 -0.059 0.000 0.999 182 S CB 0.039 63.205 63.200 -0.057 0.000 0.844 182 S HN 0.315 nan 8.310 nan 0.000 0.459 183 R N 0.931 121.403 120.500 -0.046 0.000 2.148 183 R HA 0.057 4.397 4.340 -0.001 0.000 0.227 183 R C 2.100 178.406 176.300 0.011 0.000 1.103 183 R CA 0.627 56.706 56.100 -0.034 0.000 0.983 183 R CB -1.291 29.163 30.300 0.257 0.000 0.874 183 R HN 0.365 nan 8.270 nan 0.000 0.451 184 V N 1.308 121.245 119.914 0.037 0.000 2.323 184 V HA -0.135 3.984 4.120 -0.001 0.000 0.244 184 V C 2.396 178.477 176.094 -0.021 0.000 1.041 184 V CA 1.346 63.679 62.300 0.055 0.000 1.025 184 V CB -0.367 31.492 31.823 0.060 0.000 0.656 184 V HN 0.122 nan 8.190 nan 0.000 0.451 185 I N -0.490 120.040 120.570 -0.067 0.000 2.286 185 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 185 I C 2.416 178.432 176.117 -0.168 0.000 1.115 185 I CA 1.482 62.712 61.300 -0.117 0.000 1.392 185 I CB -0.376 37.564 38.000 -0.101 0.000 1.065 185 I HN 0.393 nan 8.210 nan 0.000 0.418 186 c N 0.881 119.357 118.600 -0.207 0.000 2.562 186 c HA 0.264 4.834 4.570 -0.001 0.000 0.266 186 c C 1.931 175.911 174.090 -0.183 0.000 1.382 186 c CA 0.697 56.850 56.329 -0.294 0.000 1.742 186 c CB -1.581 40.596 42.510 -0.556 0.000 1.812 186 c HN 0.798 nan 8.230 nan 0.000 0.559 187 G N -0.666 108.110 108.800 -0.040 0.000 2.141 187 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.242 187 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.242 187 G C 0.516 175.620 174.900 0.339 0.000 0.982 187 G CA 0.584 45.803 45.100 0.199 0.000 0.662 187 G HN 0.643 nan 8.290 nan 0.000 0.527 188 Y N -0.362 119.941 120.300 0.005 0.000 2.475 188 Y HA 0.150 4.700 4.550 -0.000 0.000 0.289 188 Y C 1.548 177.183 175.900 -0.440 0.000 1.121 188 Y CA 0.485 58.510 58.100 -0.126 0.000 1.257 188 Y CB 0.322 38.650 38.460 -0.220 0.000 1.026 188 Y HN 0.362 nan 8.280 nan 0.000 0.555 189 H N -2.465 116.684 119.070 0.133 0.000 3.016 189 H HA 0.101 4.656 4.556 -0.001 0.000 0.362 189 H C -1.491 173.842 175.328 0.008 0.000 1.233 189 H CA -1.501 54.573 56.048 0.043 0.000 1.124 189 H CB 0.640 30.484 29.762 0.136 0.000 1.850 189 H HN -0.002 nan 8.280 nan 0.000 0.549 190 W N 1.049 122.517 121.300 0.280 0.000 2.237 190 W HA 0.123 4.782 4.660 -0.001 0.000 0.335 190 W C 1.837 178.438 176.519 0.136 0.000 1.230 190 W CA -0.306 57.140 57.345 0.169 0.000 1.253 190 W CB 0.705 30.236 29.460 0.119 0.000 1.129 190 W HN 0.631 nan 8.180 nan 0.000 0.590 191 Q N 1.419 121.423 119.800 0.339 0.000 2.077 191 Q HA -0.254 4.085 4.340 -0.001 0.000 0.206 191 Q C 2.097 178.187 176.000 0.149 0.000 0.989 191 Q CA 2.967 58.879 55.803 0.181 0.000 0.853 191 Q CB -0.592 28.222 28.738 0.127 0.000 0.907 191 Q HN 0.538 nan 8.270 nan 0.000 0.418 192 S N -0.392 115.416 115.700 0.180 0.000 2.442 192 S HA -0.135 4.334 4.470 -0.001 0.000 0.236 192 S C 1.318 176.064 174.600 0.244 0.000 1.007 192 S CA 1.118 59.416 58.200 0.164 0.000 0.965 192 S CB -0.279 62.990 63.200 0.114 0.000 0.773 192 S HN 0.384 nan 8.310 nan 0.000 0.504 193 D N 1.812 122.381 120.400 0.282 0.000 2.123 193 D HA -0.055 4.585 4.640 -0.001 0.000 0.200 193 D C 2.320 178.580 176.300 -0.066 0.000 0.976 193 D CA 1.540 55.657 54.000 0.196 0.000 0.831 193 D CB -0.360 40.572 40.800 0.221 0.000 0.974 193 D HN 0.548 nan 8.370 nan 0.000 0.469 194 V N -0.765 119.114 119.914 -0.058 0.000 2.591 194 V HA -0.078 4.042 4.120 -0.001 0.000 0.249 194 V C 1.616 177.597 176.094 -0.188 0.000 1.053 194 V CA 1.323 63.533 62.300 -0.151 0.000 1.068 194 V CB -0.257 31.487 31.823 -0.132 0.000 0.689 194 V HN -0.164 nan 8.190 nan 0.000 0.462 195 D N 1.784 122.113 120.400 -0.120 0.000 2.097 195 D HA -0.088 4.552 4.640 -0.001 0.000 0.195 195 D C 2.353 178.569 176.300 -0.140 0.000 0.989 195 D CA 2.077 55.997 54.000 -0.133 0.000 0.827 195 D CB -0.370 40.404 40.800 -0.045 0.000 0.966 195 D HN 0.586 nan 8.370 nan 0.000 0.456 196 A N 1.198 123.955 122.820 -0.105 0.000 1.940 196 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 196 A C 2.320 179.782 177.584 -0.203 0.000 1.176 196 A CA 2.221 54.162 52.037 -0.160 0.000 0.631 196 A CB -0.661 18.144 19.000 -0.325 0.000 0.814 196 A HN 0.242 nan 8.150 nan 0.000 0.446 197 A N -0.300 122.388 122.820 -0.220 0.000 1.972 197 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 197 A C 2.205 179.706 177.584 -0.138 0.000 1.169 197 A CA 1.401 53.333 52.037 -0.175 0.000 0.635 197 A CB -0.420 18.478 19.000 -0.171 0.000 0.810 197 A HN 0.566 nan 8.150 nan 0.000 0.446 198 R N -0.744 119.607 120.500 -0.248 0.000 2.153 198 R HA -0.000 4.340 4.340 -0.001 0.000 0.218 198 R C 1.900 178.115 176.300 -0.143 0.000 1.072 198 R CA 1.105 56.964 56.100 -0.402 0.000 0.990 198 R CB -0.352 29.404 30.300 -0.907 0.000 0.889 198 R HN 0.428 nan 8.270 nan 0.000 0.452 199 V N 0.309 120.165 119.914 -0.096 0.000 2.270 199 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 199 V C 2.294 178.406 176.094 0.031 0.000 1.043 199 V CA 1.465 63.757 62.300 -0.012 0.000 1.014 199 V CB -0.342 31.465 31.823 -0.026 0.000 0.645 199 V HN 0.082 nan 8.190 nan 0.000 0.447 200 V N 0.889 120.803 119.914 -0.001 0.000 2.407 200 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 200 V C 2.571 178.697 176.094 0.053 0.000 1.055 200 V CA 2.204 64.510 62.300 0.012 0.000 1.049 200 V CB -1.024 30.783 31.823 -0.027 0.000 0.662 200 V HN 0.631 nan 8.190 nan 0.000 0.455 201 G N -0.535 108.325 108.800 0.100 0.000 2.422 201 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 201 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 201 G C 1.857 176.873 174.900 0.193 0.000 1.140 201 G CA 1.258 46.457 45.100 0.165 0.000 0.775 201 G HN 0.645 nan 8.290 nan 0.000 0.545 202 S N 0.777 116.643 115.700 0.275 0.000 2.436 202 S HA 0.293 4.762 4.470 -0.001 0.000 0.228 202 S C 2.552 177.198 174.600 0.077 0.000 1.014 202 S CA 1.266 59.585 58.200 0.199 0.000 0.950 202 S CB -0.215 63.174 63.200 0.315 0.000 0.784 202 S HN 0.492 nan 8.310 nan 0.000 0.504 203 A N 1.331 124.190 122.820 0.065 0.000 1.898 203 A HA 0.109 4.428 4.320 -0.001 0.000 0.216 203 A C 2.382 179.966 177.584 -0.000 0.000 1.181 203 A CA 1.372 53.424 52.037 0.025 0.000 0.620 203 A CB -1.258 17.757 19.000 0.024 0.000 0.819 203 A HN 0.602 nan 8.150 nan 0.000 0.442 204 V N -0.034 119.880 119.914 0.000 0.000 2.720 204 V HA -0.161 3.959 4.120 -0.001 0.000 0.256 204 V C 2.286 178.333 176.094 -0.078 0.000 1.082 204 V CA 2.058 64.341 62.300 -0.029 0.000 1.101 204 V CB -0.275 31.538 31.823 -0.016 0.000 0.693 204 V HN 0.325 nan 8.190 nan 0.000 0.479 205 V N 0.242 120.119 119.914 -0.062 0.000 2.667 205 V HA -0.114 4.006 4.120 -0.001 0.000 0.252 205 V C 2.687 178.772 176.094 -0.015 0.000 1.065 205 V CA 1.640 63.894 62.300 -0.078 0.000 1.083 205 V CB -0.820 30.978 31.823 -0.042 0.000 0.692 205 V HN 0.638 nan 8.190 nan 0.000 0.468 206 A N 0.221 123.016 122.820 -0.043 0.000 1.898 206 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 206 A C 2.413 179.978 177.584 -0.031 0.000 1.181 206 A CA 2.346 54.351 52.037 -0.053 0.000 0.620 206 A CB -0.887 18.082 19.000 -0.051 0.000 0.819 206 A HN 0.497 nan 8.150 nan 0.000 0.442 207 T N 0.708 115.228 114.554 -0.057 0.000 2.746 207 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 207 T C 1.804 176.418 174.700 -0.143 0.000 1.039 207 T CA 1.373 63.432 62.100 -0.068 0.000 1.142 207 T CB -0.443 68.393 68.868 -0.054 0.000 0.866 207 T HN 0.338 nan 8.240 nan 0.000 0.444 208 L N 0.231 121.276 121.223 -0.296 0.000 2.081 208 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 208 L C 2.447 178.930 176.870 -0.646 0.000 1.080 208 L CA 1.502 55.919 54.840 -0.705 0.000 0.754 208 L CB -0.656 40.610 42.059 -1.322 0.000 0.893 208 L HN 0.342 nan 8.230 nan 0.000 0.433 209 H N -1.262 117.585 119.070 -0.371 0.000 2.561 209 H HA -0.089 4.467 4.556 -0.001 0.000 0.278 209 H C 2.093 177.408 175.328 -0.022 0.000 1.014 209 H CA 1.485 57.489 56.048 -0.073 0.000 1.211 209 H CB -0.023 29.717 29.762 -0.036 0.000 1.365 209 H HN 0.399 nan 8.280 nan 0.000 0.594 210 T N -3.295 111.275 114.554 0.027 0.000 3.040 210 T HA -0.006 4.343 4.350 -0.001 0.000 0.250 210 T C 0.835 175.541 174.700 0.010 0.000 1.058 210 T CA -0.461 61.654 62.100 0.024 0.000 0.988 210 T CB 0.077 68.950 68.868 0.009 0.000 0.993 210 T HN 0.142 nan 8.240 nan 0.000 0.519 211 N N 2.337 121.028 118.700 -0.016 0.000 2.422 211 N HA 0.203 4.942 4.740 -0.001 0.000 0.264 211 N C -2.121 173.406 175.510 0.028 0.000 1.063 211 N CA -1.792 51.259 53.050 0.002 0.000 0.959 211 N CB 2.063 40.531 38.487 -0.032 0.000 1.087 211 N HN -0.063 nan 8.380 nan 0.000 0.483 212 P HA -0.134 nan 4.420 nan 0.000 0.215 212 P C 0.918 178.230 177.300 0.020 0.000 1.157 212 P CA 1.700 64.816 63.100 0.026 0.000 0.874 212 P CB 0.192 31.910 31.700 0.031 0.000 0.790 213 A N -1.138 121.717 122.820 0.058 0.000 1.883 213 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 213 A C 2.168 179.737 177.584 -0.025 0.000 1.186 213 A CA 1.670 53.764 52.037 0.096 0.000 0.624 213 A CB -1.902 17.254 19.000 0.261 0.000 0.822 213 A HN 0.150 nan 8.150 nan 0.000 0.444 214 F N 0.843 120.544 119.950 -0.414 0.000 2.065 214 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 214 F C 2.554 178.131 175.800 -0.373 0.000 1.112 214 F CA 2.432 59.987 58.000 -0.741 0.000 1.212 214 F CB -0.526 37.962 39.000 -0.853 0.000 0.975 214 F HN 0.350 nan 8.300 nan 0.000 0.476 215 Q N -0.420 119.290 119.800 -0.150 0.000 2.135 215 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 215 Q C 2.221 178.104 176.000 -0.197 0.000 0.981 215 Q CA 1.743 57.447 55.803 -0.165 0.000 0.856 215 Q CB -0.331 28.386 28.738 -0.035 0.000 0.902 215 Q HN 0.517 nan 8.270 nan 0.000 0.425 216 Q N 0.268 119.985 119.800 -0.138 0.000 2.020 216 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 216 Q C 2.117 178.034 176.000 -0.138 0.000 0.982 216 Q CA 1.141 56.886 55.803 -0.098 0.000 0.838 216 Q CB -0.232 28.482 28.738 -0.039 0.000 0.899 216 Q HN 0.412 nan 8.270 nan 0.000 0.423 217 Q N 0.430 120.119 119.800 -0.184 0.000 2.170 217 Q HA -0.037 4.302 4.340 -0.001 0.000 0.203 217 Q C 2.204 178.030 176.000 -0.289 0.000 0.976 217 Q CA 0.544 56.235 55.803 -0.187 0.000 0.858 217 Q CB -0.290 28.369 28.738 -0.132 0.000 0.907 217 Q HN 0.371 nan 8.270 nan 0.000 0.433 218 L N 0.450 121.382 121.223 -0.485 0.000 1.994 218 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 218 L C 2.614 179.342 176.870 -0.237 0.000 1.071 218 L CA 1.628 56.184 54.840 -0.474 0.000 0.745 218 L CB -0.284 41.406 42.059 -0.614 0.000 0.892 218 L HN 0.339 nan 8.230 nan 0.000 0.431 219 Q N -0.129 119.563 119.800 -0.181 0.000 2.050 219 Q HA -0.291 4.048 4.340 -0.001 0.000 0.202 219 Q C 2.256 178.216 176.000 -0.067 0.000 0.980 219 Q CA 1.872 57.618 55.803 -0.096 0.000 0.840 219 Q CB 0.024 28.718 28.738 -0.073 0.000 0.898 219 Q HN 0.356 nan 8.270 nan 0.000 0.424 220 K N -0.381 119.974 120.400 -0.074 0.000 2.009 220 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 220 K C 2.024 178.610 176.600 -0.022 0.000 1.049 220 K CA 1.287 57.550 56.287 -0.040 0.000 0.929 220 K CB -0.245 32.232 32.500 -0.039 0.000 0.714 220 K HN 0.293 nan 8.250 nan 0.000 0.440 221 A N 1.428 124.219 122.820 -0.047 0.000 1.940 221 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 221 A C 1.861 179.473 177.584 0.046 0.000 1.176 221 A CA 1.671 53.701 52.037 -0.011 0.000 0.631 221 A CB -0.297 18.656 19.000 -0.079 0.000 0.814 221 A HN 0.271 nan 8.150 nan 0.000 0.446 222 K N -0.469 119.938 120.400 0.011 0.000 2.062 222 K HA 0.025 4.345 4.320 -0.001 0.000 0.205 222 K C 2.387 179.040 176.600 0.088 0.000 1.051 222 K CA 0.947 57.273 56.287 0.066 0.000 0.941 222 K CB -0.323 32.187 32.500 0.016 0.000 0.719 222 K HN 0.422 nan 8.250 nan 0.000 0.440 223 A N 1.888 124.726 122.820 0.029 0.000 1.883 223 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 223 A C 2.114 179.691 177.584 -0.011 0.000 1.186 223 A CA 1.861 53.901 52.037 0.005 0.000 0.624 223 A CB -0.583 18.414 19.000 -0.005 0.000 0.822 223 A HN 0.427 nan 8.150 nan 0.000 0.444 224 E N -1.452 118.760 120.200 0.019 0.000 2.085 224 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 224 E C 1.792 178.322 176.600 -0.117 0.000 0.994 224 E CA 1.510 57.922 56.400 0.019 0.000 0.801 224 E CB -0.271 29.491 29.700 0.102 0.000 0.743 224 E HN 0.592 nan 8.360 nan 0.000 0.453 225 F N 1.060 120.895 119.950 -0.192 0.000 2.134 225 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 225 F C 2.091 177.562 175.800 -0.548 0.000 1.097 225 F CA 1.548 59.330 58.000 -0.363 0.000 1.264 225 F CB -0.550 38.437 39.000 -0.022 0.000 1.001 225 F HN 0.082 nan 8.300 nan 0.000 0.479 226 A N -0.141 122.503 122.820 -0.293 0.000 1.930 226 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 226 A C 2.089 179.468 177.584 -0.342 0.000 1.175 226 A CA 1.572 53.427 52.037 -0.303 0.000 0.627 226 A CB -1.026 17.913 19.000 -0.102 0.000 0.815 226 A HN 0.515 nan 8.150 nan 0.000 0.443 227 Q N 0.645 120.269 119.800 -0.293 0.000 2.118 227 Q HA -0.214 4.126 4.340 -0.001 0.000 0.211 227 Q C 0.836 176.731 176.000 -0.174 0.000 0.998 227 Q CA 2.321 58.013 55.803 -0.186 0.000 0.872 227 Q CB -0.545 28.130 28.738 -0.104 0.000 0.925 227 Q HN 0.909 nan 8.270 nan 0.000 0.414 228 H N 0.000 118.989 119.070 -0.134 0.000 2.539 228 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 228 H CA 0.000 55.961 56.048 -0.145 0.000 1.023 228 H CB 0.000 29.703 29.762 -0.098 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496