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 1nn1_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.303 176.300 0.006 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.306 30.300 0.010 0.000 0.687 5 R N 0.744 121.244 120.500 0.001 0.000 2.679 5 R HA 0.500 4.840 4.340 -0.001 0.000 0.269 5 R C 0.348 176.644 176.300 -0.008 0.000 1.076 5 R CA -0.072 56.025 56.100 -0.004 0.000 1.160 5 R CB 0.507 30.802 30.300 -0.008 0.000 1.054 5 R HN 0.453 nan 8.270 nan 0.000 0.507 6 G N -0.081 108.711 108.800 -0.013 0.000 2.599 6 G HA2 0.443 4.402 3.960 -0.001 0.000 0.264 6 G HA3 0.443 4.402 3.960 -0.001 0.000 0.264 6 G C -0.758 174.116 174.900 -0.043 0.000 1.200 6 G CA -0.528 44.557 45.100 -0.024 0.000 0.896 6 G HN 0.831 nan 8.290 nan 0.000 0.536 7 A N -0.673 122.108 122.820 -0.065 0.000 2.293 7 A HA 0.628 4.948 4.320 -0.001 0.000 0.302 7 A C -0.666 176.860 177.584 -0.096 0.000 1.119 7 A CA -0.494 51.495 52.037 -0.080 0.000 0.823 7 A CB 1.334 20.277 19.000 -0.095 0.000 1.097 7 A HN 0.913 nan 8.150 nan 0.000 0.491 8 L N 2.496 123.652 121.223 -0.111 0.000 2.276 8 L HA 0.624 4.964 4.340 -0.001 0.000 0.286 8 L C -1.000 175.770 176.870 -0.167 0.000 1.024 8 L CA 0.002 54.753 54.840 -0.150 0.000 0.826 8 L CB 0.322 42.278 42.059 -0.172 0.000 1.211 8 L HN 0.531 nan 8.230 nan 0.000 0.422 9 I N 5.706 126.179 120.570 -0.161 0.000 2.436 9 I HA 0.450 4.619 4.170 -0.001 0.000 0.289 9 I C -0.762 175.266 176.117 -0.148 0.000 1.010 9 I CA -0.841 60.372 61.300 -0.146 0.000 1.098 9 I CB 2.000 39.930 38.000 -0.116 0.000 1.266 9 I HN 0.220 nan 8.210 nan 0.000 0.434 10 V N 7.118 126.946 119.914 -0.143 0.000 2.513 10 V HA 0.435 4.554 4.120 -0.001 0.000 0.299 10 V C -0.319 175.755 176.094 -0.033 0.000 1.035 10 V CA -0.647 61.603 62.300 -0.083 0.000 0.889 10 V CB 2.140 33.940 31.823 -0.038 0.000 0.988 10 V HN 0.387 nan 8.190 nan 0.000 0.440 11 L N 4.958 126.189 121.223 0.013 0.000 2.296 11 L HA 0.606 4.946 4.340 -0.001 0.000 0.286 11 L C 0.190 177.099 176.870 0.065 0.000 1.023 11 L CA 0.247 55.094 54.840 0.011 0.000 0.812 11 L CB 1.320 43.373 42.059 -0.010 0.000 1.223 11 L HN 0.575 nan 8.230 nan 0.000 0.421 12 E N 1.397 121.625 120.200 0.046 0.000 2.355 12 E HA 0.916 5.266 4.350 -0.001 0.000 0.261 12 E C -0.420 175.956 176.600 -0.372 0.000 0.943 12 E CA -0.746 55.687 56.400 0.056 0.000 0.806 12 E CB 2.447 32.349 29.700 0.336 0.000 1.286 12 E HN 0.629 nan 8.360 nan 0.000 0.424 13 G N -0.687 107.761 108.800 -0.587 0.000 2.339 13 G HA2 0.261 4.221 3.960 -0.001 0.000 0.302 13 G HA3 0.261 4.221 3.960 -0.001 0.000 0.302 13 G C -0.420 174.284 174.900 -0.327 0.000 1.425 13 G CA -0.323 44.177 45.100 -1.001 0.000 0.899 13 G HN 0.432 nan 8.290 nan 0.000 0.619 14 V N -1.392 118.433 119.914 -0.148 0.000 3.611 14 V HA 0.541 4.661 4.120 -0.001 0.000 0.296 14 V C 0.231 176.449 176.094 0.207 0.000 1.091 14 V CA -0.235 62.198 62.300 0.222 0.000 1.103 14 V CB 0.518 32.465 31.823 0.207 0.000 1.157 14 V HN 0.628 nan 8.190 nan 0.000 0.471 15 D N 1.065 121.662 120.400 0.327 0.000 2.425 15 D HA 0.329 4.968 4.640 -0.001 0.000 0.247 15 D C 0.834 177.213 176.300 0.132 0.000 1.147 15 D CA 0.623 54.779 54.000 0.260 0.000 0.879 15 D CB 0.126 41.167 40.800 0.402 0.000 1.179 15 D HN 0.707 nan 8.370 nan 0.000 0.456 16 R N 1.024 121.562 120.500 0.065 0.000 3.908 16 R HA -0.221 4.119 4.340 -0.001 0.000 0.381 16 R C 0.769 177.055 176.300 -0.024 0.000 1.135 16 R CA 0.715 56.815 56.100 0.001 0.000 0.990 16 R CB -1.899 28.372 30.300 -0.047 0.000 1.557 16 R HN 0.472 nan 8.270 nan 0.000 0.535 17 A N 0.218 123.017 122.820 -0.034 0.000 2.119 17 A HA 0.355 4.675 4.320 -0.001 0.000 0.216 17 A C 1.658 179.202 177.584 -0.068 0.000 1.152 17 A CA 1.649 53.641 52.037 -0.074 0.000 0.708 17 A CB 0.223 19.132 19.000 -0.151 0.000 0.805 17 A HN 0.975 nan 8.150 nan 0.000 0.460 18 G N -0.966 107.805 108.800 -0.048 0.000 2.159 18 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.170 18 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.170 18 G C 0.786 175.665 174.900 -0.035 0.000 1.007 18 G CA 0.452 45.529 45.100 -0.037 0.000 0.672 18 G HN 0.430 nan 8.290 nan 0.000 0.507 19 K N 0.594 120.971 120.400 -0.039 0.000 2.032 19 K HA -0.063 4.257 4.320 -0.001 0.000 0.209 19 K C 2.576 179.168 176.600 -0.013 0.000 1.048 19 K CA 1.825 58.094 56.287 -0.030 0.000 0.927 19 K CB -0.225 32.267 32.500 -0.015 0.000 0.712 19 K HN 0.315 nan 8.250 nan 0.000 0.441 20 S N 0.242 115.937 115.700 -0.009 0.000 2.371 20 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 20 S C 2.052 176.641 174.600 -0.018 0.000 1.029 20 S CA 1.404 59.597 58.200 -0.010 0.000 0.978 20 S CB -0.216 62.980 63.200 -0.007 0.000 0.833 20 S HN 0.320 nan 8.310 nan 0.000 0.466 21 T N 2.462 117.004 114.554 -0.020 0.000 2.708 21 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 21 T C 1.944 176.630 174.700 -0.024 0.000 1.037 21 T CA 1.097 63.181 62.100 -0.027 0.000 1.146 21 T CB -0.276 68.576 68.868 -0.028 0.000 0.865 21 T HN 0.284 nan 8.240 nan 0.000 0.435 22 Q N 0.857 120.652 119.800 -0.008 0.000 2.119 22 Q HA 0.040 4.380 4.340 -0.001 0.000 0.201 22 Q C 2.694 178.707 176.000 0.022 0.000 0.972 22 Q CA 0.905 56.721 55.803 0.022 0.000 0.847 22 Q CB -0.608 28.146 28.738 0.026 0.000 0.903 22 Q HN 0.422 nan 8.270 nan 0.000 0.433 23 S N 0.763 116.463 115.700 -0.001 0.000 2.368 23 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 23 S C 1.924 176.516 174.600 -0.012 0.000 1.030 23 S CA 1.025 59.221 58.200 -0.008 0.000 0.999 23 S CB -0.051 63.139 63.200 -0.017 0.000 0.844 23 S HN 0.345 nan 8.310 nan 0.000 0.459 24 R N 0.997 121.484 120.500 -0.022 0.000 2.066 24 R HA 0.038 4.378 4.340 -0.001 0.000 0.232 24 R C 2.363 178.639 176.300 -0.040 0.000 1.131 24 R CA 1.088 57.168 56.100 -0.032 0.000 0.955 24 R CB -0.186 30.090 30.300 -0.040 0.000 0.851 24 R HN 0.319 nan 8.270 nan 0.000 0.432 25 K N 0.500 120.863 120.400 -0.061 0.000 2.097 25 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 25 K C 2.044 178.638 176.600 -0.010 0.000 1.050 25 K CA 0.870 57.070 56.287 -0.145 0.000 0.938 25 K CB -0.184 32.114 32.500 -0.336 0.000 0.718 25 K HN 0.024 nan 8.250 nan 0.000 0.442 26 L N 1.022 122.304 121.223 0.099 0.000 2.017 26 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 26 L C 2.000 178.913 176.870 0.072 0.000 1.073 26 L CA 1.531 56.460 54.840 0.147 0.000 0.745 26 L CB -0.402 41.697 42.059 0.067 0.000 0.894 26 L HN -0.117 nan 8.230 nan 0.000 0.432 27 V N 0.204 120.132 119.914 0.023 0.000 2.287 27 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 27 V C 2.621 178.728 176.094 0.021 0.000 1.053 27 V CA 2.082 64.387 62.300 0.007 0.000 1.027 27 V CB -0.822 30.994 31.823 -0.012 0.000 0.646 27 V HN 0.684 nan 8.190 nan 0.000 0.447 28 E N 0.532 120.738 120.200 0.010 0.000 2.085 28 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 28 E C 2.155 178.778 176.600 0.037 0.000 0.994 28 E CA 1.614 58.018 56.400 0.007 0.000 0.801 28 E CB -0.254 29.429 29.700 -0.027 0.000 0.743 28 E HN 0.555 nan 8.360 nan 0.000 0.453 29 A N 1.008 123.874 122.820 0.077 0.000 1.930 29 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 29 A C 2.234 179.890 177.584 0.120 0.000 1.175 29 A CA 0.933 53.046 52.037 0.127 0.000 0.627 29 A CB -0.519 18.644 19.000 0.271 0.000 0.815 29 A HN 0.321 nan 8.150 nan 0.000 0.443 30 L N -0.866 120.425 121.223 0.113 0.000 2.056 30 L HA -0.229 4.111 4.340 -0.001 0.000 0.207 30 L C 2.670 179.654 176.870 0.190 0.000 1.078 30 L CA 1.265 56.203 54.840 0.165 0.000 0.749 30 L CB -0.636 41.441 42.059 0.030 0.000 0.901 30 L HN 0.471 nan 8.230 nan 0.000 0.433 31 C N -0.295 119.066 119.300 0.101 0.000 2.440 31 C HA -0.082 4.378 4.460 -0.001 0.000 0.278 31 C C 3.055 178.073 174.990 0.046 0.000 1.295 31 C CA 0.616 59.676 59.018 0.071 0.000 1.738 31 C CB -1.015 26.748 27.740 0.038 0.000 1.987 31 C HN 0.596 nan 8.230 nan 0.000 0.492 32 A N 0.041 122.888 122.820 0.045 0.000 2.067 32 A HA 0.260 4.580 4.320 -0.001 0.000 0.219 32 A C 1.931 179.525 177.584 0.018 0.000 1.158 32 A CA 1.567 53.620 52.037 0.027 0.000 0.661 32 A CB -0.389 18.629 19.000 0.029 0.000 0.801 32 A HN 0.584 nan 8.150 nan 0.000 0.452 33 A N -1.461 121.379 122.820 0.033 0.000 2.532 33 A HA 0.470 4.790 4.320 -0.001 0.000 0.273 33 A C 1.520 179.021 177.584 -0.138 0.000 1.342 33 A CA 0.789 52.818 52.037 -0.014 0.000 0.929 33 A CB -1.160 17.863 19.000 0.039 0.000 1.051 33 A HN 1.737 nan 8.150 nan 0.000 0.521 34 G N -0.539 108.205 108.800 -0.093 0.000 2.168 34 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.263 34 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.263 34 G C 0.242 175.050 174.900 -0.152 0.000 0.977 34 G CA 0.484 45.510 45.100 -0.124 0.000 0.659 34 G HN 0.704 nan 8.290 nan 0.000 0.533 35 H N -0.038 119.029 119.070 -0.006 0.000 2.547 35 H HA 0.449 5.005 4.556 -0.001 0.000 0.362 35 H C 0.775 176.097 175.328 -0.009 0.000 1.181 35 H CA -0.056 55.987 56.048 -0.008 0.000 1.376 35 H CB 0.613 30.369 29.762 -0.010 0.000 1.488 35 H HN 0.215 nan 8.280 nan 0.000 0.583 36 R N 0.714 121.293 120.500 0.131 0.000 2.198 36 R HA 0.554 4.893 4.340 -0.001 0.000 0.339 36 R C -0.753 175.575 176.300 0.046 0.000 1.020 36 R CA -0.366 55.772 56.100 0.063 0.000 0.864 36 R CB 0.971 31.293 30.300 0.037 0.000 1.105 36 R HN 0.609 nan 8.270 nan 0.000 0.463 37 A N 3.030 125.868 122.820 0.029 0.000 2.486 37 A HA 0.582 4.902 4.320 -0.001 0.000 0.300 37 A C -1.088 176.489 177.584 -0.010 0.000 1.048 37 A CA -0.772 51.263 52.037 -0.003 0.000 0.696 37 A CB 1.612 20.607 19.000 -0.010 0.000 1.278 37 A HN 0.667 nan 8.150 nan 0.000 0.405 38 E N 0.210 120.394 120.200 -0.026 0.000 2.383 38 E HA 0.473 4.823 4.350 -0.001 0.000 0.275 38 E C -1.700 174.873 176.600 -0.045 0.000 0.918 38 E CA -0.943 55.439 56.400 -0.030 0.000 0.764 38 E CB 2.629 32.311 29.700 -0.029 0.000 1.252 38 E HN 0.507 nan 8.360 nan 0.000 0.449 39 L N 2.782 123.975 121.223 -0.049 0.000 2.289 39 L HA 0.480 4.820 4.340 -0.001 0.000 0.285 39 L C -1.530 175.286 176.870 -0.090 0.000 1.049 39 L CA -0.038 54.765 54.840 -0.063 0.000 0.804 39 L CB 0.497 42.523 42.059 -0.054 0.000 1.195 39 L HN 0.461 nan 8.230 nan 0.000 0.428 40 L N 5.185 126.337 121.223 -0.117 0.000 2.301 40 L HA 0.761 5.101 4.340 -0.001 0.000 0.264 40 L C -0.563 176.160 176.870 -0.244 0.000 1.016 40 L CA -1.067 53.650 54.840 -0.205 0.000 0.821 40 L CB 1.908 43.828 42.059 -0.232 0.000 1.346 40 L HN 0.663 nan 8.230 nan 0.000 0.429 41 R N 0.891 121.147 120.500 -0.407 0.000 2.774 41 R HA 0.606 4.945 4.340 -0.001 0.000 0.272 41 R C -2.175 173.756 176.300 -0.615 0.000 1.000 41 R CA -0.636 55.277 56.100 -0.312 0.000 0.906 41 R CB 1.406 31.622 30.300 -0.140 0.000 1.227 41 R HN 0.382 nan 8.270 nan 0.000 0.468 42 F N 1.536 121.535 119.950 0.082 0.000 2.547 42 F HA 0.522 5.048 4.527 -0.000 0.000 0.316 42 F C -1.942 173.928 175.800 0.117 0.000 1.121 42 F CA -1.866 56.197 58.000 0.106 0.000 0.911 42 F CB 2.679 41.750 39.000 0.117 0.000 1.179 42 F HN 0.360 nan 8.300 nan 0.000 0.443 43 P HA 0.086 nan 4.420 nan 0.000 0.274 43 P C -0.995 176.400 177.300 0.158 0.000 1.231 43 P CA -0.304 63.024 63.100 0.381 0.000 0.790 43 P CB 1.367 33.281 31.700 0.356 0.000 0.951 44 E N 1.970 122.249 120.200 0.132 0.000 1.993 44 E HA 0.119 4.469 4.350 -0.001 0.000 0.271 44 E C 0.559 177.176 176.600 0.028 0.000 1.008 44 E CA -0.226 56.161 56.400 -0.020 0.000 0.814 44 E CB 0.014 29.657 29.700 -0.094 0.000 1.098 44 E HN 0.187 nan 8.360 nan 0.000 0.407 45 R N 2.279 122.788 120.500 0.015 0.000 2.339 45 R HA -0.007 4.332 4.340 -0.001 0.000 0.199 45 R C 1.301 177.604 176.300 0.005 0.000 1.018 45 R CA 0.898 57.007 56.100 0.015 0.000 1.036 45 R CB 0.008 30.319 30.300 0.017 0.000 0.899 45 R HN 0.525 nan 8.270 nan 0.000 0.473 46 S N -0.374 115.326 115.700 0.000 0.000 2.501 46 S HA -0.052 4.417 4.470 -0.001 0.000 0.220 46 S C 1.257 175.860 174.600 0.005 0.000 0.997 46 S CA 0.173 58.372 58.200 -0.001 0.000 0.919 46 S CB -0.080 63.114 63.200 -0.009 0.000 0.778 46 S HN 0.291 nan 8.310 nan 0.000 0.523 47 T N -0.103 114.458 114.554 0.013 0.000 2.810 47 T HA 0.403 4.752 4.350 -0.001 0.000 0.277 47 T C 0.829 175.534 174.700 0.009 0.000 0.973 47 T CA -0.501 61.609 62.100 0.017 0.000 0.949 47 T CB 0.639 69.527 68.868 0.033 0.000 1.075 47 T HN 0.216 nan 8.240 nan 0.000 0.537 48 E N -0.037 120.169 120.200 0.009 0.000 2.038 48 E HA -0.093 4.256 4.350 -0.001 0.000 0.195 48 E C 2.073 178.669 176.600 -0.007 0.000 1.000 48 E CA 1.371 57.772 56.400 0.002 0.000 0.803 48 E CB -0.442 29.260 29.700 0.003 0.000 0.750 48 E HN 0.612 nan 8.360 nan 0.000 0.448 49 I N 0.991 121.557 120.570 -0.006 0.000 2.163 49 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 49 I C 2.586 178.675 176.117 -0.047 0.000 1.085 49 I CA 1.396 62.679 61.300 -0.028 0.000 1.347 49 I CB -0.656 37.335 38.000 -0.016 0.000 1.044 49 I HN 0.198 nan 8.210 nan 0.000 0.408 50 G N 0.624 109.414 108.800 -0.016 0.000 2.450 50 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.220 50 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.220 50 G C 1.729 176.616 174.900 -0.022 0.000 1.130 50 G CA 0.657 45.748 45.100 -0.016 0.000 0.760 50 G HN 0.345 nan 8.290 nan 0.000 0.557 51 K N -0.247 120.145 120.400 -0.015 0.000 2.211 51 K HA 0.145 4.465 4.320 -0.001 0.000 0.203 51 K C 2.421 179.012 176.600 -0.014 0.000 1.050 51 K CA 0.387 56.668 56.287 -0.009 0.000 0.945 51 K CB -0.170 32.328 32.500 -0.004 0.000 0.732 51 K HN 0.291 nan 8.250 nan 0.000 0.451 52 L N 0.697 121.901 121.223 -0.032 0.000 2.093 52 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 52 L C 2.210 179.052 176.870 -0.046 0.000 1.085 52 L CA 1.005 55.824 54.840 -0.036 0.000 0.755 52 L CB -0.436 41.588 42.059 -0.058 0.000 0.904 52 L HN 0.161 nan 8.230 nan 0.000 0.435 53 L N -1.157 119.999 121.223 -0.112 0.000 2.056 53 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 53 L C 2.844 179.720 176.870 0.009 0.000 1.078 53 L CA 1.135 55.872 54.840 -0.171 0.000 0.749 53 L CB -0.515 41.319 42.059 -0.376 0.000 0.901 53 L HN 0.213 nan 8.230 nan 0.000 0.433 54 S N -0.790 114.916 115.700 0.011 0.000 2.356 54 S HA -0.224 4.246 4.470 -0.001 0.000 0.223 54 S C 2.321 176.941 174.600 0.034 0.000 1.032 54 S CA 1.781 60.002 58.200 0.034 0.000 1.005 54 S CB -0.180 63.032 63.200 0.020 0.000 0.867 54 S HN 0.423 nan 8.310 nan 0.000 0.449 55 S N -0.484 115.236 115.700 0.033 0.000 2.370 55 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 55 S C 1.732 176.361 174.600 0.048 0.000 1.033 55 S CA 1.676 59.895 58.200 0.031 0.000 1.011 55 S CB -0.780 62.439 63.200 0.031 0.000 0.852 55 S HN 0.737 nan 8.310 nan 0.000 0.457 56 Y N 1.824 122.094 120.300 -0.050 0.000 2.097 56 Y HA -0.047 4.502 4.550 -0.001 0.000 0.282 56 Y C 1.955 177.813 175.900 -0.071 0.000 1.152 56 Y CA 1.864 59.931 58.100 -0.054 0.000 1.136 56 Y CB -0.577 37.849 38.460 -0.056 0.000 0.975 56 Y HN 0.264 nan 8.280 nan 0.000 0.498 57 L N 0.021 121.208 121.223 -0.061 0.000 2.191 57 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 57 L C 2.158 178.905 176.870 -0.205 0.000 1.103 57 L CA 1.477 56.194 54.840 -0.204 0.000 0.769 57 L CB -0.476 41.598 42.059 0.024 0.000 0.908 57 L HN 0.336 nan 8.230 nan 0.000 0.438 58 Q N -0.075 119.657 119.800 -0.113 0.000 2.444 58 Q HA -0.054 4.285 4.340 -0.001 0.000 0.206 58 Q C 0.139 176.076 176.000 -0.105 0.000 0.948 58 Q CA 0.027 55.784 55.803 -0.078 0.000 0.946 58 Q CB 0.304 29.024 28.738 -0.030 0.000 1.027 58 Q HN 0.245 nan 8.270 nan 0.000 0.513 59 K N -0.674 119.622 120.400 -0.175 0.000 3.230 59 K HA -0.234 4.085 4.320 -0.001 0.000 0.285 59 K C 0.271 176.822 176.600 -0.080 0.000 1.196 59 K CA 0.808 56.997 56.287 -0.164 0.000 0.838 59 K CB -0.970 31.436 32.500 -0.156 0.000 1.262 59 K HN 0.156 nan 8.250 nan 0.000 0.492 60 K N 0.318 120.690 120.400 -0.047 0.000 2.418 60 K HA 0.018 4.338 4.320 -0.001 0.000 0.195 60 K C 0.514 177.115 176.600 0.001 0.000 1.035 60 K CA 0.939 57.215 56.287 -0.018 0.000 1.003 60 K CB 0.378 32.874 32.500 -0.007 0.000 0.793 60 K HN 0.414 nan 8.250 nan 0.000 0.494 61 S N -0.096 115.614 115.700 0.017 0.000 2.556 61 S HA 0.384 4.854 4.470 -0.001 0.000 0.271 61 S C -1.622 173.046 174.600 0.114 0.000 1.135 61 S CA -1.185 57.050 58.200 0.059 0.000 0.858 61 S CB 2.272 65.515 63.200 0.071 0.000 1.114 61 S HN -0.104 nan 8.310 nan 0.000 0.468 62 D N 0.226 120.703 120.400 0.128 0.000 2.185 62 D HA 0.721 5.360 4.640 -0.001 0.000 0.247 62 D C -1.154 175.261 176.300 0.193 0.000 1.027 62 D CA -0.214 53.898 54.000 0.187 0.000 0.861 62 D CB 1.870 42.737 40.800 0.112 0.000 1.202 62 D HN 0.502 nan 8.370 nan 0.000 0.453 63 V N 2.107 122.163 119.914 0.237 0.000 2.760 63 V HA 0.234 4.353 4.120 -0.001 0.000 0.309 63 V C -0.000 176.131 176.094 0.062 0.000 1.077 63 V CA -1.034 61.296 62.300 0.050 0.000 0.910 63 V CB 1.974 33.686 31.823 -0.184 0.000 1.008 63 V HN 0.485 nan 8.190 nan 0.000 0.424 64 E N 2.432 122.679 120.200 0.079 0.000 2.452 64 E HA -0.057 4.293 4.350 -0.001 0.000 0.261 64 E C 0.394 177.082 176.600 0.147 0.000 0.987 64 E CA 0.148 56.628 56.400 0.134 0.000 0.926 64 E CB 0.948 30.733 29.700 0.142 0.000 0.934 64 E HN 0.665 nan 8.360 nan 0.000 0.452 65 D N 3.406 123.921 120.400 0.191 0.000 2.149 65 D HA -0.182 4.458 4.640 -0.001 0.000 0.198 65 D C 1.492 177.878 176.300 0.144 0.000 0.990 65 D CA 1.469 55.545 54.000 0.127 0.000 0.839 65 D CB -0.092 40.772 40.800 0.106 0.000 0.948 65 D HN 0.563 nan 8.370 nan 0.000 0.460 66 H N -0.105 119.180 119.070 0.357 0.000 2.333 66 H HA -0.008 4.548 4.556 -0.001 0.000 0.302 66 H C 2.257 177.828 175.328 0.406 0.000 1.075 66 H CA 1.404 57.726 56.048 0.458 0.000 1.348 66 H CB -0.406 29.529 29.762 0.290 0.000 1.393 66 H HN -0.031 nan 8.280 nan 0.000 0.509 67 S N -0.044 115.872 115.700 0.359 0.000 2.359 67 S HA -0.181 4.289 4.470 -0.001 0.000 0.224 67 S C 2.368 177.046 174.600 0.130 0.000 1.035 67 S CA 1.301 59.627 58.200 0.210 0.000 1.018 67 S CB -0.677 62.595 63.200 0.120 0.000 0.876 67 S HN 0.270 nan 8.310 nan 0.000 0.448 68 V N 1.190 121.136 119.914 0.055 0.000 2.427 68 V HA -0.112 4.007 4.120 -0.001 0.000 0.248 68 V C 2.269 178.466 176.094 0.172 0.000 1.051 68 V CA 2.667 64.921 62.300 -0.077 0.000 1.048 68 V CB -0.797 30.762 31.823 -0.440 0.000 0.666 68 V HN 0.795 nan 8.190 nan 0.000 0.456 69 H N -0.180 119.022 119.070 0.221 0.000 2.352 69 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 69 H C 1.980 177.461 175.328 0.254 0.000 1.097 69 H CA 2.496 58.724 56.048 0.301 0.000 1.311 69 H CB -0.218 29.741 29.762 0.329 0.000 1.377 69 H HN 0.433 nan 8.280 nan 0.000 0.504 70 L N -0.375 120.980 121.223 0.220 0.000 2.093 70 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 70 L C 2.487 179.374 176.870 0.029 0.000 1.085 70 L CA 0.828 55.725 54.840 0.095 0.000 0.755 70 L CB -0.372 41.788 42.059 0.169 0.000 0.904 70 L HN 0.314 nan 8.230 nan 0.000 0.435 71 L N -1.300 119.927 121.223 0.007 0.000 2.046 71 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 71 L C 2.541 179.357 176.870 -0.090 0.000 1.077 71 L CA 1.430 56.226 54.840 -0.073 0.000 0.747 71 L CB -0.573 41.382 42.059 -0.174 0.000 0.896 71 L HN 0.113 nan 8.230 nan 0.000 0.432 72 F N -0.413 119.492 119.950 -0.075 0.000 2.161 72 F HA -0.284 4.242 4.527 -0.001 0.000 0.300 72 F C 2.989 178.697 175.800 -0.153 0.000 1.089 72 F CA 1.736 59.683 58.000 -0.089 0.000 1.282 72 F CB -0.282 38.650 39.000 -0.115 0.000 1.010 72 F HN 0.051 nan 8.300 nan 0.000 0.485 73 S N -0.170 115.525 115.700 -0.008 0.000 2.355 73 S HA -0.144 4.325 4.470 -0.001 0.000 0.222 73 S C 2.293 176.938 174.600 0.075 0.000 1.031 73 S CA 1.021 59.183 58.200 -0.064 0.000 0.993 73 S CB -0.537 62.626 63.200 -0.062 0.000 0.859 73 S HN 0.294 nan 8.310 nan 0.000 0.453 74 A N 2.092 124.976 122.820 0.107 0.000 1.940 74 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 74 A C 2.080 179.738 177.584 0.124 0.000 1.176 74 A CA 1.854 53.979 52.037 0.147 0.000 0.631 74 A CB -1.230 17.808 19.000 0.064 0.000 0.814 74 A HN 0.787 nan 8.150 nan 0.000 0.446 75 N N -0.714 118.027 118.700 0.068 0.000 2.205 75 N HA -0.178 4.562 4.740 -0.001 0.000 0.186 75 N C 1.972 177.553 175.510 0.118 0.000 1.015 75 N CA 1.219 54.334 53.050 0.109 0.000 0.862 75 N CB -0.072 38.487 38.487 0.120 0.000 0.986 75 N HN 0.552 nan 8.380 nan 0.000 0.429 76 R N -0.658 119.745 120.500 -0.161 0.000 2.062 76 R HA -0.054 4.286 4.340 -0.001 0.000 0.226 76 R C 2.018 178.175 176.300 -0.239 0.000 1.125 76 R CA 1.316 57.109 56.100 -0.512 0.000 0.966 76 R CB -0.344 29.342 30.300 -1.023 0.000 0.861 76 R HN 0.309 nan 8.270 nan 0.000 0.433 77 W N 2.212 123.434 121.300 -0.129 0.000 2.342 77 W HA -0.208 4.452 4.660 -0.001 0.000 0.297 77 W C 2.154 178.671 176.519 -0.003 0.000 1.213 77 W CA 1.488 58.794 57.345 -0.064 0.000 1.251 77 W CB -0.105 29.313 29.460 -0.070 0.000 1.136 77 W HN 0.307 nan 8.180 nan 0.000 0.526 78 E N -0.398 119.941 120.200 0.231 0.000 2.265 78 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 78 E C 1.535 178.227 176.600 0.154 0.000 0.996 78 E CA 0.992 57.493 56.400 0.168 0.000 0.832 78 E CB -0.425 29.352 29.700 0.128 0.000 0.756 78 E HN 0.275 nan 8.360 nan 0.000 0.491 79 Q N 0.525 120.432 119.800 0.178 0.000 2.360 79 Q HA 0.108 4.448 4.340 -0.001 0.000 0.202 79 Q C 2.133 178.214 176.000 0.135 0.000 0.915 79 Q CA 0.149 56.059 55.803 0.178 0.000 0.943 79 Q CB 0.749 29.681 28.738 0.324 0.000 1.064 79 Q HN 0.238 nan 8.270 nan 0.000 0.511 80 V N 1.703 121.685 119.914 0.114 0.000 2.295 80 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 80 V C -0.689 175.457 176.094 0.086 0.000 1.049 80 V CA 1.897 64.245 62.300 0.078 0.000 1.024 80 V CB -1.468 30.413 31.823 0.097 0.000 0.648 80 V HN 0.213 nan 8.190 nan 0.000 0.447 81 P HA -0.191 nan 4.420 nan 0.000 0.215 81 P C 1.928 179.261 177.300 0.054 0.000 1.157 81 P CA 1.408 64.552 63.100 0.073 0.000 0.874 81 P CB -0.081 31.662 31.700 0.072 0.000 0.790 82 L N -1.167 120.089 121.223 0.055 0.000 2.056 82 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 82 L C 2.204 179.093 176.870 0.032 0.000 1.078 82 L CA 1.686 56.550 54.840 0.040 0.000 0.749 82 L CB -1.037 41.046 42.059 0.041 0.000 0.901 82 L HN -0.146 nan 8.230 nan 0.000 0.433 83 I N -0.328 120.267 120.570 0.042 0.000 2.127 83 I HA -0.332 3.837 4.170 -0.001 0.000 0.241 83 I C 2.485 178.608 176.117 0.010 0.000 1.075 83 I CA 1.654 62.969 61.300 0.025 0.000 1.334 83 I CB -0.354 37.669 38.000 0.038 0.000 1.040 83 I HN 0.262 nan 8.210 nan 0.000 0.405 84 K N 0.232 120.644 120.400 0.019 0.000 2.057 84 K HA -0.249 4.071 4.320 -0.001 0.000 0.207 84 K C 2.060 178.667 176.600 0.012 0.000 1.049 84 K CA 1.583 57.879 56.287 0.014 0.000 0.931 84 K CB -0.224 32.292 32.500 0.027 0.000 0.714 84 K HN 0.361 nan 8.250 nan 0.000 0.440 85 E N 1.271 121.481 120.200 0.018 0.000 2.051 85 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 85 E C 1.784 178.388 176.600 0.007 0.000 0.991 85 E CA 1.181 57.589 56.400 0.014 0.000 0.799 85 E CB 0.258 29.968 29.700 0.017 0.000 0.748 85 E HN 0.060 nan 8.360 nan 0.000 0.449 86 K N 0.429 120.832 120.400 0.004 0.000 2.026 86 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 86 K C 2.368 178.964 176.600 -0.007 0.000 1.048 86 K CA 0.957 57.243 56.287 -0.002 0.000 0.929 86 K CB -0.444 32.052 32.500 -0.007 0.000 0.713 86 K HN 0.276 nan 8.250 nan 0.000 0.439 87 L N 1.515 122.731 121.223 -0.011 0.000 2.042 87 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 87 L C 2.641 179.506 176.870 -0.009 0.000 1.076 87 L CA 1.659 56.488 54.840 -0.017 0.000 0.749 87 L CB -0.741 41.303 42.059 -0.026 0.000 0.893 87 L HN 0.227 nan 8.230 nan 0.000 0.432 88 S N -0.794 114.904 115.700 -0.003 0.000 2.423 88 S HA -0.223 4.247 4.470 -0.001 0.000 0.231 88 S C 1.770 176.371 174.600 0.002 0.000 1.014 88 S CA 0.853 59.053 58.200 0.001 0.000 0.965 88 S CB -0.330 62.873 63.200 0.005 0.000 0.785 88 S HN 0.513 nan 8.310 nan 0.000 0.495 89 Q N 0.544 120.345 119.800 0.002 0.000 2.444 89 Q HA 0.313 4.653 4.340 -0.001 0.000 0.206 89 Q C 1.247 177.250 176.000 0.004 0.000 0.948 89 Q CA 0.297 56.102 55.803 0.003 0.000 0.946 89 Q CB 0.055 28.795 28.738 0.003 0.000 1.027 89 Q HN 0.817 nan 8.270 nan 0.000 0.513 90 G N 0.096 108.898 108.800 0.003 0.000 2.157 90 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.239 90 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.239 90 G C 0.032 174.937 174.900 0.009 0.000 0.982 90 G CA -0.130 44.974 45.100 0.008 0.000 0.650 90 G HN 0.202 nan 8.290 nan 0.000 0.527 91 V N 1.838 121.752 119.914 0.001 0.000 2.461 91 V HA 0.511 4.630 4.120 -0.001 0.000 0.275 91 V C 1.013 177.095 176.094 -0.020 0.000 1.047 91 V CA 0.157 62.455 62.300 -0.003 0.000 0.955 91 V CB 1.392 33.212 31.823 -0.006 0.000 0.988 91 V HN 0.283 nan 8.190 nan 0.000 0.471 92 T N 7.071 121.608 114.554 -0.029 0.000 2.869 92 T HA 0.514 4.863 4.350 -0.001 0.000 0.295 92 T C -0.178 174.484 174.700 -0.062 0.000 0.987 92 T CA -0.043 62.020 62.100 -0.061 0.000 1.109 92 T CB 0.307 69.114 68.868 -0.101 0.000 0.932 92 T HN 0.364 nan 8.240 nan 0.000 0.518 93 L N 3.463 124.641 121.223 -0.075 0.000 2.313 93 L HA 0.567 4.906 4.340 -0.001 0.000 0.283 93 L C -0.502 176.312 176.870 -0.094 0.000 1.013 93 L CA -1.048 53.745 54.840 -0.077 0.000 0.816 93 L CB 1.731 43.744 42.059 -0.077 0.000 1.236 93 L HN 0.305 nan 8.230 nan 0.000 0.419 94 V N 4.498 124.364 119.914 -0.081 0.000 2.370 94 V HA 0.388 4.507 4.120 -0.001 0.000 0.283 94 V C -0.069 175.981 176.094 -0.074 0.000 1.023 94 V CA -0.521 61.733 62.300 -0.077 0.000 0.857 94 V CB 1.988 33.777 31.823 -0.057 0.000 0.985 94 V HN 0.431 nan 8.190 nan 0.000 0.443 95 V N 3.814 123.684 119.914 -0.073 0.000 2.444 95 V HA 0.358 4.478 4.120 -0.001 0.000 0.294 95 V C -0.309 175.799 176.094 0.023 0.000 1.022 95 V CA -0.643 61.634 62.300 -0.038 0.000 0.850 95 V CB 1.966 33.751 31.823 -0.064 0.000 0.992 95 V HN 0.871 nan 8.190 nan 0.000 0.426 96 D N 6.244 126.660 120.400 0.027 0.000 2.453 96 D HA 0.394 5.034 4.640 -0.001 0.000 0.223 96 D C 0.268 176.652 176.300 0.140 0.000 1.183 96 D CA 0.076 54.109 54.000 0.054 0.000 0.933 96 D CB -0.214 40.590 40.800 0.007 0.000 1.038 96 D HN 0.587 nan 8.370 nan 0.000 0.513 97 R N 0.884 121.509 120.500 0.208 0.000 0.926 97 R HA -0.212 4.127 4.340 -0.001 0.000 0.433 97 R C -1.435 175.142 176.300 0.462 0.000 1.365 97 R CA 0.039 56.322 56.100 0.305 0.000 1.133 97 R CB -0.984 29.464 30.300 0.246 0.000 3.323 97 R HN 0.518 nan 8.270 nan 0.000 0.520 98 Y N -0.136 120.286 120.300 0.202 0.000 3.221 98 Y HA 0.571 5.121 4.550 -0.001 0.000 0.267 98 Y C 0.704 176.476 175.900 -0.213 0.000 2.095 98 Y CA 0.367 58.449 58.100 -0.030 0.000 1.020 98 Y CB 0.005 38.438 38.460 -0.045 0.000 1.887 98 Y HN 0.580 nan 8.280 nan 0.000 0.454 99 A N 0.335 122.636 122.820 -0.865 0.000 2.019 99 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 99 A C 1.819 179.207 177.584 -0.326 0.000 1.164 99 A CA 1.761 53.344 52.037 -0.757 0.000 0.644 99 A CB -1.322 16.988 19.000 -1.150 0.000 0.805 99 A HN 0.576 nan 8.150 nan 0.000 0.449 100 F N 0.273 120.360 119.950 0.229 0.000 2.095 100 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 100 F C 2.832 178.833 175.800 0.336 0.000 1.104 100 F CA 1.439 59.716 58.000 0.461 0.000 1.232 100 F CB -0.721 38.688 39.000 0.682 0.000 0.987 100 F HN 0.111 nan 8.300 nan 0.000 0.475 101 S N 0.176 116.182 115.700 0.510 0.000 2.382 101 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 101 S C 2.459 177.126 174.600 0.111 0.000 1.027 101 S CA 1.134 59.557 58.200 0.371 0.000 0.991 101 S CB -1.076 62.270 63.200 0.245 0.000 0.823 101 S HN 0.525 nan 8.310 nan 0.000 0.469 102 G N 1.189 109.982 108.800 -0.011 0.000 2.476 102 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 102 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 102 G C 1.445 176.413 174.900 0.114 0.000 1.164 102 G CA 1.288 46.340 45.100 -0.080 0.000 0.768 102 G HN 0.446 nan 8.290 nan 0.000 0.560 103 V N 1.317 121.317 119.914 0.143 0.000 2.379 103 V HA -0.018 4.102 4.120 -0.001 0.000 0.245 103 V C 3.288 179.360 176.094 -0.037 0.000 1.044 103 V CA 1.850 64.224 62.300 0.123 0.000 1.036 103 V CB -0.711 31.187 31.823 0.126 0.000 0.664 103 V HN 0.485 nan 8.190 nan 0.000 0.453 104 A N -0.377 122.337 122.820 -0.176 0.000 1.902 104 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 104 A C 2.015 179.360 177.584 -0.400 0.000 1.181 104 A CA 1.745 53.504 52.037 -0.462 0.000 0.623 104 A CB -0.624 17.603 19.000 -1.289 0.000 0.818 104 A HN 0.453 nan 8.150 nan 0.000 0.443 105 F N 0.241 120.013 119.950 -0.297 0.000 2.128 105 F HA -0.060 4.467 4.527 -0.001 0.000 0.295 105 F C 2.777 178.436 175.800 -0.235 0.000 1.100 105 F CA 1.825 59.672 58.000 -0.255 0.000 1.260 105 F CB -0.971 37.832 39.000 -0.328 0.000 1.009 105 F HN 0.107 nan 8.300 nan 0.000 0.476 106 T N -0.795 113.738 114.554 -0.035 0.000 2.821 106 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 106 T C 2.284 176.790 174.700 -0.323 0.000 1.046 106 T CA 1.299 63.259 62.100 -0.235 0.000 1.139 106 T CB -0.910 67.819 68.868 -0.231 0.000 0.871 106 T HN 0.405 nan 8.240 nan 0.000 0.454 107 G N 0.821 109.498 108.800 -0.205 0.000 2.498 107 G HA2 0.034 3.994 3.960 -0.001 0.000 0.219 107 G HA3 0.034 3.994 3.960 -0.001 0.000 0.219 107 G C 1.558 176.326 174.900 -0.219 0.000 1.119 107 G CA 0.706 45.718 45.100 -0.145 0.000 0.766 107 G HN 0.571 nan 8.290 nan 0.000 0.552 108 A N -0.283 122.305 122.820 -0.388 0.000 2.167 108 A HA 0.289 4.609 4.320 -0.001 0.000 0.214 108 A C 1.319 178.657 177.584 -0.411 0.000 1.151 108 A CA 0.343 52.034 52.037 -0.578 0.000 0.735 108 A CB 0.044 18.280 19.000 -1.274 0.000 0.802 108 A HN 0.354 nan 8.150 nan 0.000 0.467 109 K N 1.054 121.341 120.400 -0.189 0.000 2.098 109 K HA 0.297 4.617 4.320 -0.001 0.000 0.257 109 K C -0.374 176.297 176.600 0.119 0.000 0.999 109 K CA -0.651 55.652 56.287 0.027 0.000 0.924 109 K CB 0.608 33.123 32.500 0.025 0.000 1.028 109 K HN 0.153 nan 8.250 nan 0.000 0.466 110 E N 1.622 121.902 120.200 0.132 0.000 2.384 110 E HA -0.049 4.300 4.350 -0.001 0.000 0.266 110 E C -0.281 176.368 176.600 0.082 0.000 1.012 110 E CA 0.328 56.778 56.400 0.082 0.000 0.901 110 E CB 0.312 30.043 29.700 0.052 0.000 0.967 110 E HN 0.585 nan 8.360 nan 0.000 0.435 111 N N 0.684 119.373 118.700 -0.019 0.000 2.741 111 N HA -0.229 4.511 4.740 -0.001 0.000 0.250 111 N C -1.207 174.076 175.510 -0.378 0.000 1.115 111 N CA 0.385 53.337 53.050 -0.163 0.000 0.724 111 N CB -1.202 37.165 38.487 -0.200 0.000 1.090 111 N HN 0.268 nan 8.380 nan 0.000 0.558 112 F N 0.939 120.798 119.950 -0.153 0.000 2.375 112 F HA 0.344 4.870 4.527 -0.001 0.000 0.361 112 F C 0.832 176.577 175.800 -0.092 0.000 1.117 112 F CA -0.841 57.053 58.000 -0.176 0.000 1.037 112 F CB 1.048 39.932 39.000 -0.195 0.000 1.192 112 F HN -0.012 nan 8.300 nan 0.000 0.452 113 S N 3.165 118.900 115.700 0.057 0.000 2.585 113 S HA 0.165 4.635 4.470 -0.001 0.000 0.273 113 S C 1.075 175.736 174.600 0.101 0.000 1.339 113 S CA -0.759 57.479 58.200 0.063 0.000 1.028 113 S CB 1.167 64.396 63.200 0.049 0.000 0.906 113 S HN 0.692 nan 8.310 nan 0.000 0.528 114 L N 1.633 122.870 121.223 0.023 0.000 2.079 114 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 114 L C 2.198 179.044 176.870 -0.040 0.000 1.081 114 L CA 2.334 57.159 54.840 -0.025 0.000 0.752 114 L CB -0.889 41.126 42.059 -0.073 0.000 0.896 114 L HN 1.029 nan 8.230 nan 0.000 0.433 115 D N -1.832 118.559 120.400 -0.014 0.000 2.092 115 D HA -0.333 4.307 4.640 -0.001 0.000 0.193 115 D C 1.983 178.300 176.300 0.028 0.000 0.994 115 D CA 1.812 55.794 54.000 -0.029 0.000 0.828 115 D CB -0.396 40.407 40.800 0.004 0.000 0.963 115 D HN 0.434 nan 8.370 nan 0.000 0.450 116 W N 0.431 121.709 121.300 -0.038 0.000 2.338 116 W HA -0.237 4.423 4.660 -0.001 0.000 0.304 116 W C 2.361 178.892 176.519 0.020 0.000 1.212 116 W CA 1.546 58.894 57.345 0.006 0.000 1.264 116 W CB -0.478 28.992 29.460 0.018 0.000 1.142 116 W HN 0.129 nan 8.180 nan 0.000 0.512 117 C N 0.499 119.943 119.300 0.240 0.000 2.422 117 C HA -0.146 4.313 4.460 -0.001 0.000 0.279 117 C C 2.457 177.493 174.990 0.077 0.000 1.305 117 C CA 1.470 60.525 59.018 0.060 0.000 1.757 117 C CB -1.246 26.513 27.740 0.031 0.000 1.962 117 C HN 0.325 nan 8.230 nan 0.000 0.499 118 K N 0.172 120.513 120.400 -0.098 0.000 2.167 118 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 118 K C 2.273 178.858 176.600 -0.024 0.000 1.052 118 K CA 0.761 56.925 56.287 -0.204 0.000 0.956 118 K CB -0.136 31.941 32.500 -0.706 0.000 0.735 118 K HN 0.448 nan 8.250 nan 0.000 0.451 119 Q N 0.455 120.189 119.800 -0.111 0.000 2.077 119 Q HA -0.144 4.195 4.340 -0.001 0.000 0.206 119 Q C -0.763 175.233 176.000 -0.007 0.000 0.989 119 Q CA 1.697 57.452 55.803 -0.080 0.000 0.853 119 Q CB -1.677 26.950 28.738 -0.185 0.000 0.907 119 Q HN 0.298 nan 8.270 nan 0.000 0.418 120 P HA -0.114 nan 4.420 nan 0.000 0.216 120 P C 0.506 177.969 177.300 0.272 0.000 1.150 120 P CA 1.315 64.441 63.100 0.042 0.000 0.837 120 P CB -0.065 31.621 31.700 -0.023 0.000 0.786 121 D N -1.227 119.295 120.400 0.204 0.000 2.340 121 D HA 0.027 4.667 4.640 -0.001 0.000 0.220 121 D C 0.293 176.706 176.300 0.189 0.000 1.039 121 D CA 0.122 54.191 54.000 0.114 0.000 0.866 121 D CB -0.089 40.687 40.800 -0.040 0.000 0.913 121 D HN -0.014 nan 8.370 nan 0.000 0.523 122 V N 0.368 120.474 119.914 0.321 0.000 2.599 122 V HA 0.277 4.397 4.120 -0.001 0.000 0.300 122 V C 1.689 177.973 176.094 0.317 0.000 1.034 122 V CA 1.366 63.852 62.300 0.311 0.000 1.115 122 V CB 0.822 32.790 31.823 0.241 0.000 0.934 122 V HN 0.500 nan 8.190 nan 0.000 0.485 123 G N 3.794 112.721 108.800 0.211 0.000 2.234 123 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.235 123 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.235 123 G C 0.177 175.156 174.900 0.133 0.000 0.997 123 G CA 0.058 45.316 45.100 0.264 0.000 0.623 123 G HN 0.553 nan 8.290 nan 0.000 0.514 124 L N 1.576 122.647 121.223 -0.253 0.000 2.479 124 L HA 0.299 4.639 4.340 -0.001 0.000 0.270 124 L C -1.589 175.119 176.870 -0.270 0.000 1.236 124 L CA -1.620 52.825 54.840 -0.658 0.000 0.823 124 L CB 0.182 41.709 42.059 -0.887 0.000 1.098 124 L HN -0.074 nan 8.230 nan 0.000 0.500 125 P HA -0.052 nan 4.420 nan 0.000 0.261 125 P C -0.985 176.277 177.300 -0.064 0.000 1.183 125 P CA 0.345 63.396 63.100 -0.081 0.000 0.761 125 P CB 0.279 31.943 31.700 -0.059 0.000 0.785 126 K N 6.148 126.502 120.400 -0.076 0.000 2.312 126 K HA 0.248 4.567 4.320 -0.001 0.000 0.287 126 K C -2.335 174.206 176.600 -0.098 0.000 1.062 126 K CA -2.034 54.202 56.287 -0.086 0.000 0.934 126 K CB 0.069 32.527 32.500 -0.071 0.000 1.027 126 K HN 0.260 nan 8.250 nan 0.000 0.478 127 P HA -0.014 nan 4.420 nan 0.000 0.268 127 P C -0.436 176.781 177.300 -0.139 0.000 1.205 127 P CA -0.059 62.943 63.100 -0.163 0.000 0.771 127 P CB 0.643 32.249 31.700 -0.156 0.000 0.858 128 D N 1.054 121.375 120.400 -0.132 0.000 2.289 128 D HA 0.036 4.676 4.640 -0.001 0.000 0.207 128 D C 0.351 176.579 176.300 -0.119 0.000 0.966 128 D CA 1.151 55.087 54.000 -0.106 0.000 0.868 128 D CB 0.277 41.024 40.800 -0.088 0.000 0.943 128 D HN 0.131 nan 8.370 nan 0.000 0.514 129 L N 0.443 121.577 121.223 -0.149 0.000 2.505 129 L HA 0.310 4.649 4.340 -0.001 0.000 0.266 129 L C -1.649 175.092 176.870 -0.215 0.000 0.954 129 L CA -0.672 54.075 54.840 -0.155 0.000 0.852 129 L CB 2.446 44.440 42.059 -0.110 0.000 1.282 129 L HN -0.359 nan 8.230 nan 0.000 0.403 130 V N 6.229 125.962 119.914 -0.302 0.000 2.349 130 V HA 0.458 4.578 4.120 -0.001 0.000 0.284 130 V C -0.092 175.899 176.094 -0.171 0.000 1.014 130 V CA -0.447 61.603 62.300 -0.417 0.000 0.826 130 V CB 1.268 32.416 31.823 -1.125 0.000 1.009 130 V HN 0.628 nan 8.190 nan 0.000 0.431 131 L N 4.962 126.149 121.223 -0.060 0.000 2.312 131 L HA 0.536 4.876 4.340 -0.001 0.000 0.281 131 L C -0.629 176.327 176.870 0.143 0.000 1.070 131 L CA -0.189 54.679 54.840 0.047 0.000 0.805 131 L CB 1.102 43.158 42.059 -0.004 0.000 1.174 131 L HN 0.556 nan 8.230 nan 0.000 0.434 132 F N 4.028 124.022 119.950 0.073 0.000 2.403 132 F HA 0.451 4.977 4.527 -0.001 0.000 0.355 132 F C -0.694 175.100 175.800 -0.009 0.000 1.119 132 F CA -0.785 57.239 58.000 0.040 0.000 1.007 132 F CB 1.026 40.082 39.000 0.093 0.000 1.194 132 F HN 0.163 nan 8.300 nan 0.000 0.443 133 L N 5.774 126.681 121.223 -0.526 0.000 2.433 133 L HA 0.230 4.569 4.340 -0.001 0.000 0.284 133 L C 0.128 176.751 176.870 -0.413 0.000 1.120 133 L CA 0.456 55.090 54.840 -0.345 0.000 0.879 133 L CB 0.465 42.364 42.059 -0.267 0.000 1.232 133 L HN 0.608 nan 8.230 nan 0.000 0.454 134 Q N 3.162 122.879 119.800 -0.140 0.000 2.256 134 Q HA 0.641 4.981 4.340 -0.001 0.000 0.254 134 Q C -1.391 174.606 176.000 -0.006 0.000 0.916 134 Q CA -0.568 55.235 55.803 0.000 0.000 0.932 134 Q CB 1.208 30.046 28.738 0.168 0.000 1.207 134 Q HN 0.509 nan 8.270 nan 0.000 0.426 135 L N 2.774 124.004 121.223 0.013 0.000 2.513 135 L HA 0.255 4.594 4.340 -0.001 0.000 0.261 135 L C -1.540 175.354 176.870 0.040 0.000 0.945 135 L CA -0.452 54.395 54.840 0.011 0.000 0.848 135 L CB 2.401 44.448 42.059 -0.019 0.000 1.334 135 L HN 0.646 nan 8.230 nan 0.000 0.407 136 Q N 5.104 124.925 119.800 0.036 0.000 2.244 136 Q HA 0.130 4.469 4.340 -0.001 0.000 0.276 136 Q C 1.298 177.325 176.000 0.044 0.000 1.122 136 Q CA 0.202 56.032 55.803 0.045 0.000 0.920 136 Q CB 0.761 29.519 28.738 0.033 0.000 1.186 136 Q HN 0.770 nan 8.270 nan 0.000 0.393 137 L N 1.671 122.935 121.223 0.068 0.000 2.151 137 L HA -0.387 3.952 4.340 -0.001 0.000 0.219 137 L C 2.009 178.909 176.870 0.049 0.000 1.083 137 L CA 1.936 56.822 54.840 0.077 0.000 0.782 137 L CB -0.592 41.534 42.059 0.111 0.000 0.891 137 L HN 0.715 nan 8.230 nan 0.000 0.439 138 A N -0.389 122.455 122.820 0.040 0.000 1.898 138 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 138 A C 1.855 179.438 177.584 -0.002 0.000 1.181 138 A CA 1.774 53.825 52.037 0.023 0.000 0.620 138 A CB -0.415 18.601 19.000 0.026 0.000 0.819 138 A HN 0.415 nan 8.150 nan 0.000 0.442 139 D N 0.420 120.820 120.400 -0.000 0.000 2.264 139 D HA -0.007 4.633 4.640 -0.001 0.000 0.208 139 D C 1.906 178.186 176.300 -0.033 0.000 0.966 139 D CA 1.247 55.239 54.000 -0.014 0.000 0.864 139 D CB -0.338 40.458 40.800 -0.007 0.000 0.933 139 D HN 0.460 nan 8.370 nan 0.000 0.499 140 A N 0.605 123.405 122.820 -0.033 0.000 2.119 140 A HA 0.205 4.524 4.320 -0.001 0.000 0.216 140 A C 2.150 179.650 177.584 -0.140 0.000 1.152 140 A CA 1.233 53.233 52.037 -0.062 0.000 0.708 140 A CB -0.127 18.856 19.000 -0.027 0.000 0.805 140 A HN 0.211 nan 8.150 nan 0.000 0.460 141 A N -1.033 121.700 122.820 -0.145 0.000 2.238 141 A HA 0.390 4.709 4.320 -0.001 0.000 0.210 141 A C 1.976 179.468 177.584 -0.153 0.000 1.179 141 A CA 1.301 53.194 52.037 -0.240 0.000 0.827 141 A CB -0.411 18.483 19.000 -0.176 0.000 0.856 141 A HN 0.522 nan 8.150 nan 0.000 0.488 142 K N 0.258 120.601 120.400 -0.094 0.000 2.444 142 K HA 0.194 4.514 4.320 -0.001 0.000 0.193 142 K C 1.097 177.656 176.600 -0.067 0.000 1.024 142 K CA 0.242 56.491 56.287 -0.063 0.000 1.077 142 K CB -0.459 32.018 32.500 -0.038 0.000 0.833 142 K HN 0.483 nan 8.250 nan 0.000 0.517 143 R N 0.289 120.735 120.500 -0.090 0.000 4.390 143 R HA 0.342 4.682 4.340 -0.001 0.000 0.229 143 R C 0.955 177.198 176.300 -0.096 0.000 1.674 143 R CA 0.538 56.590 56.100 -0.080 0.000 1.526 143 R CB -0.423 29.832 30.300 -0.075 0.000 1.418 143 R HN 0.625 nan 8.270 nan 0.000 0.790 144 G N 0.730 109.482 108.800 -0.079 0.000 2.536 144 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.277 144 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.277 144 G C -0.405 174.436 174.900 -0.098 0.000 1.155 144 G CA -0.266 44.790 45.100 -0.073 0.000 0.960 144 G HN 0.704 nan 8.290 nan 0.000 0.544 145 A N -1.560 121.194 122.820 -0.110 0.000 2.602 145 A HA 0.761 5.080 4.320 -0.001 0.000 0.290 145 A C -0.634 176.881 177.584 -0.114 0.000 1.114 145 A CA -0.266 51.702 52.037 -0.116 0.000 0.683 145 A CB 0.579 19.566 19.000 -0.022 0.000 1.281 145 A HN 1.302 nan 8.150 nan 0.000 0.416 146 F N 1.181 121.135 119.950 0.008 0.000 2.529 146 F HA 0.390 4.916 4.527 -0.001 0.000 0.365 146 F C 1.653 177.417 175.800 -0.060 0.000 1.102 146 F CA 1.218 59.222 58.000 0.008 0.000 1.271 146 F CB 0.978 40.008 39.000 0.048 0.000 1.120 146 F HN 0.792 nan 8.300 nan 0.000 0.579 147 G N 1.362 110.266 108.800 0.174 0.000 2.485 147 G HA2 0.043 4.003 3.960 -0.001 0.000 0.260 147 G HA3 0.043 4.003 3.960 -0.001 0.000 0.260 147 G C -0.024 174.840 174.900 -0.061 0.000 1.459 147 G CA -0.350 44.701 45.100 -0.081 0.000 1.060 147 G HN 0.868 nan 8.290 nan 0.000 0.546 148 H N -0.861 118.234 119.070 0.043 0.000 2.674 148 H HA 0.247 4.803 4.556 -0.001 0.000 0.274 148 H C 0.375 175.671 175.328 -0.055 0.000 1.121 148 H CA -0.355 55.690 56.048 -0.005 0.000 1.132 148 H CB 0.760 30.516 29.762 -0.010 0.000 1.606 148 H HN 0.376 nan 8.280 nan 0.000 0.558 149 E N 1.544 121.767 120.200 0.039 0.000 2.369 149 E HA 0.124 4.474 4.350 -0.001 0.000 0.255 149 E C 0.259 176.762 176.600 -0.163 0.000 1.172 149 E CA -0.646 55.716 56.400 -0.063 0.000 0.932 149 E CB 1.312 30.985 29.700 -0.046 0.000 1.040 149 E HN 0.164 nan 8.360 nan 0.000 0.454 150 R N -0.024 120.269 120.500 -0.345 0.000 2.817 150 R HA -0.150 4.189 4.340 -0.001 0.000 0.264 150 R C -0.212 175.791 176.300 -0.496 0.000 1.009 150 R CA 1.106 56.847 56.100 -0.598 0.000 1.133 150 R CB -0.104 29.559 30.300 -1.061 0.000 1.013 150 R HN 0.721 nan 8.270 nan 0.000 0.453 151 Y N -1.672 118.392 120.300 -0.394 0.000 4.916 151 Y HA -0.328 4.222 4.550 -0.001 0.000 0.247 151 Y C -0.091 175.664 175.900 -0.242 0.000 0.962 151 Y CA 0.964 58.745 58.100 -0.532 0.000 1.933 151 Y CB -1.034 37.261 38.460 -0.275 0.000 1.451 151 Y HN 0.663 nan 8.280 nan 0.000 0.539 152 E N 2.434 122.548 120.200 -0.144 0.000 2.148 152 E HA 0.171 4.521 4.350 -0.001 0.000 0.308 152 E C -0.189 175.782 176.600 -1.049 0.000 1.278 152 E CA 0.223 56.387 56.400 -0.394 0.000 1.368 152 E CB -0.463 29.183 29.700 -0.089 0.000 1.229 152 E HN 0.603 nan 8.360 nan 0.000 0.494 153 N N -2.336 115.849 118.700 -0.859 0.000 2.591 153 N HA 0.225 4.964 4.740 -0.001 0.000 0.263 153 N C 0.788 176.161 175.510 -0.229 0.000 1.308 153 N CA -0.830 51.821 53.050 -0.665 0.000 0.837 153 N CB 0.887 39.233 38.487 -0.233 0.000 1.548 153 N HN -0.036 nan 8.380 nan 0.000 0.493 154 G N -0.022 108.782 108.800 0.006 0.000 2.446 154 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 154 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 154 G C 1.246 176.221 174.900 0.125 0.000 1.168 154 G CA 1.135 46.340 45.100 0.175 0.000 0.771 154 G HN 0.802 nan 8.290 nan 0.000 0.551 155 A N 0.001 122.877 122.820 0.093 0.000 1.929 155 A HA 0.167 4.486 4.320 -0.001 0.000 0.216 155 A C 2.178 179.799 177.584 0.061 0.000 1.176 155 A CA 1.368 53.446 52.037 0.070 0.000 0.628 155 A CB -0.471 18.568 19.000 0.066 0.000 0.816 155 A HN 0.379 nan 8.150 nan 0.000 0.444 156 F N 0.477 120.406 119.950 -0.035 0.000 2.186 156 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 156 F C 2.556 178.280 175.800 -0.127 0.000 1.090 156 F CA 1.790 59.744 58.000 -0.076 0.000 1.307 156 F CB 0.010 38.990 39.000 -0.034 0.000 1.019 156 F HN 0.189 nan 8.300 nan 0.000 0.489 157 Q N 0.380 120.281 119.800 0.168 0.000 2.124 157 Q HA -0.261 4.079 4.340 -0.001 0.000 0.202 157 Q C 2.090 178.101 176.000 0.019 0.000 0.977 157 Q CA 1.918 57.793 55.803 0.119 0.000 0.850 157 Q CB -0.579 28.321 28.738 0.270 0.000 0.901 157 Q HN 0.654 nan 8.270 nan 0.000 0.429 158 E N 1.055 121.266 120.200 0.017 0.000 2.072 158 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 158 E C 1.871 178.421 176.600 -0.083 0.000 0.985 158 E CA 1.162 57.565 56.400 0.005 0.000 0.801 158 E CB -0.003 29.708 29.700 0.018 0.000 0.750 158 E HN 0.219 nan 8.360 nan 0.000 0.452 159 R N 0.175 120.552 120.500 -0.206 0.000 2.115 159 R HA 0.075 4.415 4.340 -0.001 0.000 0.226 159 R C 2.452 178.523 176.300 -0.381 0.000 1.100 159 R CA 1.062 56.985 56.100 -0.295 0.000 0.980 159 R CB -0.313 29.754 30.300 -0.389 0.000 0.875 159 R HN 0.284 nan 8.270 nan 0.000 0.445 160 A N 1.289 123.802 122.820 -0.512 0.000 1.898 160 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 160 A C 2.053 179.521 177.584 -0.193 0.000 1.181 160 A CA 0.945 52.652 52.037 -0.550 0.000 0.620 160 A CB -0.448 18.034 19.000 -0.863 0.000 0.819 160 A HN 0.219 nan 8.150 nan 0.000 0.442 161 L N -0.148 121.085 121.223 0.017 0.000 2.043 161 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 161 L C 2.434 179.311 176.870 0.011 0.000 1.075 161 L CA 1.874 56.800 54.840 0.143 0.000 0.752 161 L CB -0.542 41.605 42.059 0.147 0.000 0.891 161 L HN 0.253 nan 8.230 nan 0.000 0.432 162 R N -0.810 119.692 120.500 0.003 0.000 2.091 162 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 162 R C 2.345 178.624 176.300 -0.035 0.000 1.136 162 R CA 1.720 57.836 56.100 0.026 0.000 0.959 162 R CB -1.765 28.520 30.300 -0.025 0.000 0.856 162 R HN 0.464 nan 8.270 nan 0.000 0.437 163 C N -0.086 119.137 119.300 -0.128 0.000 2.429 163 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 163 C C 2.619 177.534 174.990 -0.123 0.000 1.262 163 C CA 0.327 59.250 59.018 -0.158 0.000 1.733 163 C CB -1.270 26.309 27.740 -0.267 0.000 2.010 163 C HN 0.365 nan 8.230 nan 0.000 0.483 164 F N 0.158 120.007 119.950 -0.167 0.000 2.095 164 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 164 F C 2.790 178.289 175.800 -0.502 0.000 1.104 164 F CA 1.728 59.559 58.000 -0.281 0.000 1.232 164 F CB -0.534 38.261 39.000 -0.342 0.000 0.987 164 F HN 0.391 nan 8.300 nan 0.000 0.475 165 H N -0.229 118.758 119.070 -0.138 0.000 2.421 165 H HA -0.136 4.420 4.556 -0.001 0.000 0.298 165 H C 2.194 177.389 175.328 -0.221 0.000 1.087 165 H CA 1.238 57.133 56.048 -0.256 0.000 1.330 165 H CB -0.377 29.280 29.762 -0.176 0.000 1.388 165 H HN 0.314 nan 8.280 nan 0.000 0.526 166 Q N 0.552 120.329 119.800 -0.040 0.000 2.079 166 Q HA -0.044 4.296 4.340 -0.001 0.000 0.200 166 Q C 2.787 178.755 176.000 -0.053 0.000 0.974 166 Q CA 0.496 56.269 55.803 -0.049 0.000 0.840 166 Q CB -0.430 28.282 28.738 -0.043 0.000 0.898 166 Q HN 0.464 nan 8.270 nan 0.000 0.430 167 L N -0.256 120.953 121.223 -0.023 0.000 2.191 167 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 167 L C 2.257 179.111 176.870 -0.026 0.000 1.103 167 L CA 0.739 55.666 54.840 0.144 0.000 0.769 167 L CB -0.310 41.995 42.059 0.409 0.000 0.908 167 L HN 0.220 nan 8.230 nan 0.000 0.438 168 M N -0.818 118.458 119.600 -0.540 0.000 2.630 168 M HA -0.116 4.364 4.480 -0.001 0.000 0.254 168 M C 1.599 177.618 176.300 -0.468 0.000 1.092 168 M CA 1.161 55.804 55.300 -1.095 0.000 1.087 168 M CB -0.028 31.904 32.600 -1.113 0.000 1.453 168 M HN 0.062 nan 8.290 nan 0.000 0.509 169 K N -0.186 120.099 120.400 -0.191 0.000 2.459 169 K HA -0.029 4.291 4.320 -0.001 0.000 0.193 169 K C 0.298 176.921 176.600 0.038 0.000 1.030 169 K CA 0.215 56.459 56.287 -0.071 0.000 1.026 169 K CB 0.032 32.505 32.500 -0.045 0.000 0.809 169 K HN 0.079 nan 8.250 nan 0.000 0.504 170 D N 1.806 122.287 120.400 0.136 0.000 2.416 170 D HA -0.040 4.600 4.640 -0.001 0.000 0.240 170 D C 0.831 177.318 176.300 0.310 0.000 1.250 170 D CA 0.224 54.393 54.000 0.281 0.000 0.967 170 D CB 0.772 41.861 40.800 0.482 0.000 1.059 170 D HN 0.211 nan 8.370 nan 0.000 0.512 171 T N -0.572 114.101 114.554 0.197 0.000 3.077 171 T HA -0.187 4.162 4.350 -0.001 0.000 0.269 171 T C 1.630 176.433 174.700 0.172 0.000 1.146 171 T CA 1.396 63.598 62.100 0.171 0.000 1.091 171 T CB -0.436 68.495 68.868 0.106 0.000 0.892 171 T HN 0.346 nan 8.240 nan 0.000 0.533 172 T N -0.437 114.236 114.554 0.197 0.000 3.113 172 T HA 0.296 4.646 4.350 -0.001 0.000 0.263 172 T C 0.507 175.283 174.700 0.127 0.000 1.143 172 T CA -0.019 62.174 62.100 0.155 0.000 1.090 172 T CB -0.450 68.520 68.868 0.170 0.000 0.922 172 T HN 0.401 nan 8.240 nan 0.000 0.521 173 L N 1.638 122.959 121.223 0.164 0.000 2.334 173 L HA 0.502 4.842 4.340 -0.001 0.000 0.273 173 L C 0.129 176.995 176.870 -0.006 0.000 1.013 173 L CA -1.109 53.736 54.840 0.009 0.000 0.816 173 L CB 1.482 43.449 42.059 -0.153 0.000 1.278 173 L HN -0.060 nan 8.230 nan 0.000 0.431 174 N N 1.805 120.436 118.700 -0.116 0.000 2.968 174 N HA 0.105 4.844 4.740 -0.001 0.000 0.271 174 N C -1.269 174.192 175.510 -0.082 0.000 1.174 174 N CA -0.372 52.649 53.050 -0.049 0.000 1.096 174 N CB 0.019 38.470 38.487 -0.059 0.000 1.403 174 N HN 0.287 nan 8.380 nan 0.000 0.522 175 W N 2.701 123.974 121.300 -0.045 0.000 2.238 175 W HA 0.349 5.009 4.660 -0.001 0.000 0.321 175 W C 0.415 176.918 176.519 -0.026 0.000 1.293 175 W CA -0.473 56.837 57.345 -0.058 0.000 1.204 175 W CB 0.856 30.277 29.460 -0.065 0.000 1.167 175 W HN -0.040 nan 8.180 nan 0.000 0.553 176 K N 4.509 125.053 120.400 0.241 0.000 2.507 176 K HA 0.362 4.682 4.320 -0.001 0.000 0.252 176 K C -0.522 176.189 176.600 0.185 0.000 0.943 176 K CA -0.957 55.422 56.287 0.155 0.000 0.808 176 K CB 1.719 34.263 32.500 0.074 0.000 1.142 176 K HN 0.267 nan 8.250 nan 0.000 0.426 177 M N 2.488 122.181 119.600 0.156 0.000 2.211 177 M HA 0.281 4.761 4.480 -0.001 0.000 0.356 177 M C 0.062 176.424 176.300 0.104 0.000 1.216 177 M CA -0.683 54.716 55.300 0.164 0.000 1.134 177 M CB 0.609 33.286 32.600 0.128 0.000 1.564 177 M HN 0.175 nan 8.290 nan 0.000 0.463 178 V N 2.156 122.125 119.914 0.091 0.000 2.604 178 V HA 0.226 4.346 4.120 -0.001 0.000 0.305 178 V C -0.362 175.748 176.094 0.026 0.000 1.043 178 V CA -0.975 61.347 62.300 0.037 0.000 0.888 178 V CB 2.147 33.973 31.823 0.005 0.000 0.995 178 V HN 0.743 nan 8.190 nan 0.000 0.429 179 D N 3.757 124.168 120.400 0.018 0.000 2.453 179 D HA 0.358 4.997 4.640 -0.001 0.000 0.223 179 D C 0.826 177.125 176.300 -0.002 0.000 1.183 179 D CA -0.068 53.941 54.000 0.014 0.000 0.933 179 D CB 1.427 42.237 40.800 0.015 0.000 1.038 179 D HN 0.636 nan 8.370 nan 0.000 0.513 180 A N 2.797 125.607 122.820 -0.016 0.000 2.235 180 A HA -0.010 4.309 4.320 -0.001 0.000 0.208 180 A C 1.879 179.451 177.584 -0.020 0.000 1.172 180 A CA 0.672 52.691 52.037 -0.029 0.000 0.786 180 A CB -0.329 18.632 19.000 -0.065 0.000 0.804 180 A HN 0.516 nan 8.150 nan 0.000 0.479 181 S N -0.499 115.195 115.700 -0.009 0.000 2.527 181 S HA 0.086 4.555 4.470 -0.001 0.000 0.222 181 S C 0.891 175.488 174.600 -0.004 0.000 0.985 181 S CA -0.031 58.166 58.200 -0.006 0.000 0.921 181 S CB -0.073 63.127 63.200 0.000 0.000 0.772 181 S HN 0.541 nan 8.310 nan 0.000 0.529 182 K N 2.104 122.503 120.400 -0.002 0.000 2.273 182 K HA 0.311 4.630 4.320 -0.001 0.000 0.240 182 K C 0.701 177.301 176.600 0.001 0.000 1.056 182 K CA 0.088 56.375 56.287 0.001 0.000 0.910 182 K CB 0.146 32.648 32.500 0.004 0.000 1.196 182 K HN 0.399 nan 8.250 nan 0.000 0.509 183 S N -0.391 115.312 115.700 0.004 0.000 2.589 183 S HA 0.046 4.516 4.470 -0.001 0.000 0.265 183 S C 1.483 176.089 174.600 0.011 0.000 1.342 183 S CA -0.447 57.756 58.200 0.004 0.000 1.005 183 S CB 0.192 63.396 63.200 0.006 0.000 0.909 183 S HN 0.515 nan 8.310 nan 0.000 0.555 184 I N 0.525 121.099 120.570 0.006 0.000 2.163 184 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 184 I C 2.812 178.953 176.117 0.040 0.000 1.085 184 I CA 1.881 63.187 61.300 0.010 0.000 1.347 184 I CB -0.433 37.561 38.000 -0.011 0.000 1.044 184 I HN 0.722 nan 8.210 nan 0.000 0.408 185 E N 0.805 121.027 120.200 0.037 0.000 2.106 185 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 185 E C 2.086 178.742 176.600 0.092 0.000 0.984 185 E CA 1.400 57.845 56.400 0.075 0.000 0.806 185 E CB -0.153 29.573 29.700 0.044 0.000 0.750 185 E HN 0.458 nan 8.360 nan 0.000 0.458 186 A N -0.303 122.547 122.820 0.050 0.000 1.929 186 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 186 A C 2.423 180.022 177.584 0.025 0.000 1.176 186 A CA 1.270 53.325 52.037 0.031 0.000 0.628 186 A CB -0.521 18.489 19.000 0.017 0.000 0.816 186 A HN 0.165 nan 8.150 nan 0.000 0.444 187 V N -0.248 119.686 119.914 0.035 0.000 2.295 187 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 187 V C 2.493 178.609 176.094 0.038 0.000 1.049 187 V CA 2.502 64.817 62.300 0.025 0.000 1.024 187 V CB -1.024 30.811 31.823 0.021 0.000 0.648 187 V HN 0.859 nan 8.190 nan 0.000 0.447 188 H N 0.833 119.892 119.070 -0.017 0.000 2.319 188 H HA -0.243 4.313 4.556 -0.001 0.000 0.297 188 H C 2.201 177.521 175.328 -0.013 0.000 1.097 188 H CA 2.464 58.502 56.048 -0.017 0.000 1.285 188 H CB -0.145 29.608 29.762 -0.015 0.000 1.368 188 H HN 0.445 nan 8.280 nan 0.000 0.495 189 E N 0.175 120.263 120.200 -0.186 0.000 2.110 189 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 189 E C 1.742 178.244 176.600 -0.165 0.000 0.988 189 E CA 1.670 57.937 56.400 -0.221 0.000 0.804 189 E CB -0.315 29.346 29.700 -0.065 0.000 0.745 189 E HN 0.581 nan 8.360 nan 0.000 0.458 190 D N -0.000 120.342 120.400 -0.096 0.000 2.097 190 D HA -0.155 4.484 4.640 -0.001 0.000 0.195 190 D C 2.078 178.327 176.300 -0.085 0.000 0.989 190 D CA 1.234 55.193 54.000 -0.068 0.000 0.827 190 D CB -0.284 40.496 40.800 -0.033 0.000 0.966 190 D HN 0.305 nan 8.370 nan 0.000 0.456 191 I N 0.525 121.036 120.570 -0.099 0.000 2.226 191 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 191 I C 2.655 178.696 176.117 -0.127 0.000 1.100 191 I CA 0.833 62.080 61.300 -0.088 0.000 1.374 191 I CB -0.124 37.844 38.000 -0.054 0.000 1.057 191 I HN -0.053 nan 8.210 nan 0.000 0.413 192 R N 0.666 121.027 120.500 -0.233 0.000 2.073 192 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 192 R C 2.301 178.522 176.300 -0.133 0.000 1.134 192 R CA 1.648 57.610 56.100 -0.230 0.000 0.952 192 R CB -0.197 29.842 30.300 -0.435 0.000 0.850 192 R HN 0.169 nan 8.270 nan 0.000 0.433 193 V N 1.407 121.251 119.914 -0.117 0.000 2.427 193 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 193 V C 2.344 178.406 176.094 -0.055 0.000 1.051 193 V CA 1.533 63.793 62.300 -0.068 0.000 1.048 193 V CB -0.316 31.474 31.823 -0.056 0.000 0.666 193 V HN 0.337 nan 8.190 nan 0.000 0.456 194 L N -0.405 120.784 121.223 -0.058 0.000 2.141 194 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 194 L C 2.563 179.399 176.870 -0.057 0.000 1.094 194 L CA 1.434 56.247 54.840 -0.045 0.000 0.763 194 L CB -0.516 41.521 42.059 -0.036 0.000 0.908 194 L HN 0.306 nan 8.230 nan 0.000 0.437 195 S N -0.711 114.944 115.700 -0.075 0.000 2.357 195 S HA -0.132 4.337 4.470 -0.001 0.000 0.221 195 S C 1.838 176.375 174.600 -0.105 0.000 1.031 195 S CA 0.838 58.981 58.200 -0.095 0.000 0.982 195 S CB -0.153 62.983 63.200 -0.107 0.000 0.853 195 S HN 0.376 nan 8.310 nan 0.000 0.458 196 E N 1.248 121.397 120.200 -0.084 0.000 2.130 196 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 196 E C 1.583 178.165 176.600 -0.030 0.000 0.998 196 E CA 1.219 57.588 56.400 -0.051 0.000 0.806 196 E CB -0.427 29.278 29.700 0.009 0.000 0.738 196 E HN 0.487 nan 8.360 nan 0.000 0.459 197 D N 0.162 120.543 120.400 -0.031 0.000 2.097 197 D HA -0.105 4.535 4.640 -0.001 0.000 0.195 197 D C 1.878 178.160 176.300 -0.030 0.000 0.989 197 D CA 1.654 55.641 54.000 -0.022 0.000 0.827 197 D CB -0.041 40.746 40.800 -0.021 0.000 0.966 197 D HN 0.179 nan 8.370 nan 0.000 0.456 198 A N 0.112 122.904 122.820 -0.047 0.000 1.902 198 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 198 A C 2.206 179.755 177.584 -0.058 0.000 1.181 198 A CA 0.958 52.963 52.037 -0.054 0.000 0.623 198 A CB -0.738 18.220 19.000 -0.070 0.000 0.818 198 A HN 0.246 nan 8.150 nan 0.000 0.443 199 I N -0.355 120.168 120.570 -0.079 0.000 2.226 199 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 199 I C 2.933 179.036 176.117 -0.024 0.000 1.100 199 I CA 0.987 62.239 61.300 -0.080 0.000 1.374 199 I CB -0.294 37.605 38.000 -0.169 0.000 1.057 199 I HN 0.377 nan 8.210 nan 0.000 0.413 200 A N 0.626 123.443 122.820 -0.005 0.000 1.832 200 A HA -0.210 4.109 4.320 -0.001 0.000 0.214 200 A C 2.418 180.004 177.584 0.002 0.000 1.200 200 A CA 2.540 54.586 52.037 0.015 0.000 0.610 200 A CB -1.104 17.909 19.000 0.021 0.000 0.842 200 A HN 0.468 nan 8.150 nan 0.000 0.444 201 T N -3.884 110.666 114.554 -0.005 0.000 3.037 201 T HA 0.426 4.775 4.350 -0.001 0.000 0.252 201 T C 1.691 176.384 174.700 -0.012 0.000 1.073 201 T CA 1.034 63.130 62.100 -0.006 0.000 1.091 201 T CB -0.034 68.832 68.868 -0.004 0.000 0.935 201 T HN 0.508 nan 8.240 nan 0.000 0.488 202 A N 2.011 124.818 122.820 -0.021 0.000 2.168 202 A HA 0.133 4.452 4.320 -0.001 0.000 0.215 202 A C 2.384 179.953 177.584 -0.025 0.000 1.152 202 A CA 1.409 53.430 52.037 -0.026 0.000 0.716 202 A CB -0.971 18.005 19.000 -0.041 0.000 0.794 202 A HN 0.700 nan 8.150 nan 0.000 0.465 203 T N -2.049 112.493 114.554 -0.021 0.000 3.069 203 T HA 0.064 4.413 4.350 -0.001 0.000 0.252 203 T C 1.045 175.740 174.700 -0.009 0.000 1.053 203 T CA 0.531 62.620 62.100 -0.018 0.000 0.964 203 T CB -0.279 68.578 68.868 -0.018 0.000 1.005 203 T HN 0.701 nan 8.240 nan 0.000 0.532 204 E N 1.942 122.139 120.200 -0.006 0.000 2.516 204 E HA -0.001 4.349 4.350 -0.001 0.000 0.199 204 E C 0.748 177.347 176.600 -0.001 0.000 1.069 204 E CA 0.145 56.544 56.400 -0.002 0.000 0.876 204 E CB -0.181 29.520 29.700 0.001 0.000 0.843 204 E HN 0.467 nan 8.360 nan 0.000 0.530 205 K N 0.861 121.258 120.400 -0.004 0.000 2.318 205 K HA 0.440 4.760 4.320 -0.001 0.000 0.249 205 K C -3.195 173.402 176.600 -0.004 0.000 0.942 205 K CA -3.158 53.128 56.287 -0.002 0.000 0.808 205 K CB 1.292 33.792 32.500 0.000 0.000 1.189 205 K HN -0.327 nan 8.250 nan 0.000 0.428 206 P HA 0.013 nan 4.420 nan 0.000 0.270 206 P C -0.308 176.988 177.300 -0.007 0.000 1.223 206 P CA -0.615 62.484 63.100 -0.002 0.000 0.785 206 P CB 0.287 31.990 31.700 0.004 0.000 0.923 207 L N 1.859 123.076 121.223 -0.010 0.000 2.513 207 L HA 0.314 4.654 4.340 -0.001 0.000 0.272 207 L C 0.738 177.601 176.870 -0.011 0.000 1.187 207 L CA 0.772 55.602 54.840 -0.018 0.000 0.895 207 L CB -0.694 41.354 42.059 -0.019 0.000 1.147 207 L HN 0.454 nan 8.230 nan 0.000 0.483 208 G N 4.043 112.833 108.800 -0.017 0.000 2.543 208 G HA2 0.424 4.384 3.960 -0.001 0.000 0.290 208 G HA3 0.424 4.384 3.960 -0.001 0.000 0.290 208 G C -0.962 173.931 174.900 -0.012 0.000 1.310 208 G CA -0.585 44.511 45.100 -0.007 0.000 1.025 208 G HN 0.711 nan 8.290 nan 0.000 0.502 209 E N -0.893 119.308 120.200 0.003 0.000 2.187 209 E HA 0.303 4.653 4.350 -0.001 0.000 0.268 209 E C -0.915 175.676 176.600 -0.015 0.000 0.896 209 E CA -0.796 55.607 56.400 0.004 0.000 0.766 209 E CB 2.510 32.239 29.700 0.048 0.000 1.142 209 E HN 0.254 nan 8.360 nan 0.000 0.408 210 L N 3.756 124.926 121.223 -0.089 0.000 2.455 210 L HA 0.046 4.385 4.340 -0.001 0.000 0.272 210 L C -0.385 176.492 176.870 0.013 0.000 1.174 210 L CA 0.397 55.111 54.840 -0.211 0.000 0.869 210 L CB -0.177 41.586 42.059 -0.494 0.000 1.130 210 L HN 0.708 nan 8.230 nan 0.000 0.474 211 W N 4.539 125.878 121.300 0.065 0.000 5.538 211 W HA -0.277 4.382 4.660 -0.000 0.000 0.377 211 W C 0.429 176.982 176.519 0.056 0.000 1.406 211 W CA 0.992 58.377 57.345 0.068 0.000 0.940 211 W CB -1.756 27.736 29.460 0.053 0.000 2.536 211 W HN 0.734 nan 8.180 nan 0.000 1.504 212 K N 0.000 120.537 120.400 0.229 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.379 56.287 0.154 0.000 0.838 212 K CB 0.000 32.578 32.500 0.131 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543