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 1y8q_1_A DATA FIRST_RESID 10 DATA SEQUENCE GISEEEAAQY DRQIRLWGLE AQKRLRASRV LLVGLKGLGA EIAKNLILAG DATA SEQUENCE VKGLTMLDHE QVTPEDPGAQ FLIRTGSVGR NRAEASLERA QNLNPMVDVK DATA SEQUENCE VDTEDIEKKP ESFFTQFDAV CLTCCSRDVI VKVDQICHKN SIKFFTGDVF DATA SEQUENCE GYHGYTFANL GEHEFVEEKT XXXXXXXXXX XXXXXXXXXX XXXETTMVKK DATA SEQUENCE KVVFCPVKEA LEVDWSSEKA KAALKRTTSD YFLLQVLLKF RTDKGRDPSS DATA SEQUENCE DTYEEDSELL LQIRNDVLDS LGISPDLLPE DFVRYCFSEM APVCAVVGGI DATA SEQUENCE LAQEIVKALS QRDPPHNNFF FFDGMKGNGI VECLGP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.922 174.900 0.036 0.000 0.946 10 G CA 0.000 45.116 45.100 0.027 0.000 0.502 11 I N 0.663 121.263 120.570 0.050 0.000 2.581 11 I HA 0.712 4.882 4.170 0.001 0.000 0.288 11 I C 0.798 176.951 176.117 0.060 0.000 1.047 11 I CA -0.583 60.759 61.300 0.071 0.000 1.374 11 I CB 1.478 39.544 38.000 0.109 0.000 1.423 11 I HN 0.435 nan 8.210 nan 0.000 0.549 12 S N 3.180 118.915 115.700 0.059 0.000 2.617 12 S HA 0.071 4.542 4.470 0.001 0.000 0.259 12 S C 0.926 175.546 174.600 0.033 0.000 1.301 12 S CA 0.071 58.294 58.200 0.038 0.000 0.984 12 S CB 1.228 64.446 63.200 0.030 0.000 0.954 12 S HN 0.906 nan 8.310 nan 0.000 0.572 13 E N 0.342 120.552 120.200 0.017 0.000 2.077 13 E HA -0.238 4.112 4.350 0.001 0.000 0.193 13 E C 1.929 178.525 176.600 -0.007 0.000 0.989 13 E CA 1.359 57.764 56.400 0.007 0.000 0.800 13 E CB -0.239 29.462 29.700 0.002 0.000 0.746 13 E HN 0.866 nan 8.360 nan 0.000 0.452 14 E N 0.294 120.484 120.200 -0.016 0.000 2.110 14 E HA -0.223 4.127 4.350 0.001 0.000 0.193 14 E C 1.792 178.339 176.600 -0.087 0.000 0.988 14 E CA 1.365 57.737 56.400 -0.046 0.000 0.804 14 E CB 0.079 29.753 29.700 -0.042 0.000 0.745 14 E HN 0.368 nan 8.360 nan 0.000 0.458 15 E N 0.140 120.312 120.200 -0.047 0.000 2.107 15 E HA -0.131 4.219 4.350 0.001 0.000 0.191 15 E C 2.065 178.667 176.600 0.002 0.000 0.982 15 E CA 0.721 57.082 56.400 -0.064 0.000 0.809 15 E CB -0.089 29.716 29.700 0.174 0.000 0.756 15 E HN 0.338 nan 8.360 nan 0.000 0.459 16 A N 1.730 124.581 122.820 0.051 0.000 1.902 16 A HA -0.122 4.198 4.320 0.001 0.000 0.217 16 A C 2.412 180.004 177.584 0.012 0.000 1.181 16 A CA 1.715 53.792 52.037 0.067 0.000 0.623 16 A CB -0.621 18.407 19.000 0.046 0.000 0.818 16 A HN 0.287 nan 8.150 nan 0.000 0.443 17 A N -1.013 121.786 122.820 -0.035 0.000 1.898 17 A HA -0.198 4.123 4.320 0.001 0.000 0.216 17 A C 2.206 179.732 177.584 -0.096 0.000 1.181 17 A CA 1.737 53.742 52.037 -0.054 0.000 0.620 17 A CB -0.565 18.402 19.000 -0.056 0.000 0.819 17 A HN 0.643 nan 8.150 nan 0.000 0.442 18 Q N -1.650 118.033 119.800 -0.194 0.000 2.119 18 Q HA -0.151 4.190 4.340 0.001 0.000 0.201 18 Q C 1.088 176.900 176.000 -0.314 0.000 0.972 18 Q CA 1.647 57.252 55.803 -0.331 0.000 0.847 18 Q CB -0.124 28.270 28.738 -0.574 0.000 0.903 18 Q HN 0.846 nan 8.270 nan 0.000 0.433 19 Y N -0.220 120.081 120.300 0.001 0.000 2.485 19 Y HA 0.044 4.594 4.550 0.000 0.000 0.260 19 Y C 1.662 177.536 175.900 -0.043 0.000 1.173 19 Y CA -0.327 57.771 58.100 -0.003 0.000 1.252 19 Y CB 0.308 38.796 38.460 0.047 0.000 1.123 19 Y HN 0.217 nan 8.280 nan 0.000 0.524 20 D N 1.404 121.840 120.400 0.059 0.000 2.192 20 D HA -0.242 4.399 4.640 0.001 0.000 0.189 20 D C 1.758 178.035 176.300 -0.038 0.000 1.007 20 D CA 1.555 55.561 54.000 0.009 0.000 0.859 20 D CB 0.289 41.081 40.800 -0.014 0.000 0.936 20 D HN 0.231 nan 8.370 nan 0.000 0.447 21 R N 0.098 120.564 120.500 -0.057 0.000 2.189 21 R HA -0.113 4.227 4.340 0.001 0.000 0.223 21 R C 2.246 178.419 176.300 -0.211 0.000 1.092 21 R CA 0.937 56.972 56.100 -0.107 0.000 0.989 21 R CB -0.481 29.766 30.300 -0.089 0.000 0.876 21 R HN 0.657 nan 8.270 nan 0.000 0.457 22 Q N -0.728 118.915 119.800 -0.261 0.000 2.391 22 Q HA 0.163 4.503 4.340 0.001 0.000 0.211 22 Q C 1.888 177.446 176.000 -0.736 0.000 0.908 22 Q CA 0.241 55.657 55.803 -0.643 0.000 0.920 22 Q CB -0.046 28.267 28.738 -0.708 0.000 1.056 22 Q HN 0.207 nan 8.270 nan 0.000 0.523 23 I N 1.215 121.616 120.570 -0.282 0.000 2.439 23 I HA -0.149 4.021 4.170 0.001 0.000 0.251 23 I C 2.150 178.188 176.117 -0.131 0.000 1.139 23 I CA 0.873 62.101 61.300 -0.121 0.000 1.438 23 I CB -0.042 37.976 38.000 0.029 0.000 1.085 23 I HN 0.155 nan 8.210 nan 0.000 0.427 24 R N 0.105 120.513 120.500 -0.152 0.000 2.280 24 R HA -0.050 4.290 4.340 0.001 0.000 0.207 24 R C 1.986 178.202 176.300 -0.140 0.000 1.043 24 R CA 0.600 56.635 56.100 -0.108 0.000 1.006 24 R CB 0.054 30.299 30.300 -0.092 0.000 0.885 24 R HN 0.365 nan 8.270 nan 0.000 0.467 25 L N -0.244 120.814 121.223 -0.275 0.000 2.265 25 L HA 0.024 4.365 4.340 0.001 0.000 0.195 25 L C 0.930 177.745 176.870 -0.092 0.000 1.083 25 L CA 1.447 56.130 54.840 -0.262 0.000 0.798 25 L CB -0.266 41.508 42.059 -0.475 0.000 0.989 25 L HN 0.260 nan 8.230 nan 0.000 0.472 26 W N 0.828 122.126 121.300 -0.005 0.000 3.132 26 W HA 0.634 5.294 4.660 0.000 0.000 0.364 26 W C 0.562 177.079 176.519 -0.003 0.000 1.129 26 W CA -0.503 56.840 57.345 -0.005 0.000 1.815 26 W CB -1.167 28.283 29.460 -0.017 0.000 1.099 26 W HN 0.335 nan 8.180 nan 0.000 0.605 27 G N 1.164 110.115 108.800 0.252 0.000 2.712 27 G HA2 -0.248 3.713 3.960 0.001 0.000 0.686 27 G HA3 -0.248 3.713 3.960 0.001 0.000 0.686 27 G C -0.100 174.939 174.900 0.232 0.000 1.321 27 G CA -0.285 44.930 45.100 0.191 0.000 0.813 27 G HN 0.519 nan 8.290 nan 0.000 0.599 28 L N 0.435 121.737 121.223 0.133 0.000 2.056 28 L HA 0.078 4.418 4.340 0.001 0.000 0.207 28 L C 2.744 179.663 176.870 0.082 0.000 1.078 28 L CA 2.888 57.793 54.840 0.109 0.000 0.749 28 L CB -0.417 41.685 42.059 0.073 0.000 0.901 28 L HN 0.720 nan 8.230 nan 0.000 0.433 29 E N 0.168 120.407 120.200 0.065 0.000 2.058 29 E HA -0.237 4.113 4.350 0.001 0.000 0.194 29 E C 2.221 178.825 176.600 0.006 0.000 0.997 29 E CA 1.440 57.859 56.400 0.031 0.000 0.801 29 E CB -0.695 29.021 29.700 0.027 0.000 0.746 29 E HN 0.625 nan 8.360 nan 0.000 0.450 30 A N 1.219 124.049 122.820 0.016 0.000 1.933 30 A HA -0.251 4.070 4.320 0.001 0.000 0.218 30 A C 2.201 179.681 177.584 -0.173 0.000 1.175 30 A CA 1.930 53.911 52.037 -0.093 0.000 0.628 30 A CB -0.465 18.468 19.000 -0.111 0.000 0.814 30 A HN 0.162 nan 8.150 nan 0.000 0.444 31 Q N 0.141 119.926 119.800 -0.025 0.000 2.119 31 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 31 Q C 1.926 177.872 176.000 -0.090 0.000 0.972 31 Q CA 2.019 57.802 55.803 -0.032 0.000 0.847 31 Q CB -0.251 28.551 28.738 0.106 0.000 0.903 31 Q HN 0.673 nan 8.270 nan 0.000 0.433 32 K N -0.337 120.038 120.400 -0.041 0.000 2.057 32 K HA -0.081 4.239 4.320 0.001 0.000 0.207 32 K C 2.127 178.693 176.600 -0.057 0.000 1.049 32 K CA 1.241 57.507 56.287 -0.036 0.000 0.931 32 K CB -0.094 32.401 32.500 -0.008 0.000 0.714 32 K HN 0.180 nan 8.250 nan 0.000 0.440 33 R N 0.475 120.932 120.500 -0.073 0.000 2.152 33 R HA -0.096 4.244 4.340 0.001 0.000 0.232 33 R C 2.166 178.404 176.300 -0.103 0.000 1.117 33 R CA 0.667 56.721 56.100 -0.076 0.000 0.981 33 R CB -0.211 30.042 30.300 -0.078 0.000 0.870 33 R HN 0.095 nan 8.270 nan 0.000 0.451 34 L N 0.716 121.849 121.223 -0.151 0.000 2.131 34 L HA -0.016 4.324 4.340 0.001 0.000 0.206 34 L C 2.214 179.009 176.870 -0.125 0.000 1.087 34 L CA 1.499 56.232 54.840 -0.178 0.000 0.767 34 L CB -0.284 41.612 42.059 -0.273 0.000 0.917 34 L HN -0.080 nan 8.230 nan 0.000 0.441 35 R N -0.815 119.621 120.500 -0.107 0.000 2.280 35 R HA 0.025 4.366 4.340 0.001 0.000 0.207 35 R C 1.386 177.665 176.300 -0.034 0.000 1.043 35 R CA 0.879 56.941 56.100 -0.063 0.000 1.006 35 R CB 0.006 30.282 30.300 -0.041 0.000 0.885 35 R HN 0.403 nan 8.270 nan 0.000 0.467 36 A N -0.602 122.194 122.820 -0.041 0.000 2.470 36 A HA 0.288 4.608 4.320 0.001 0.000 0.251 36 A C -0.150 177.418 177.584 -0.026 0.000 1.245 36 A CA -0.301 51.720 52.037 -0.027 0.000 0.932 36 A CB 0.607 19.592 19.000 -0.025 0.000 1.037 36 A HN 0.133 nan 8.150 nan 0.000 0.522 37 S N 0.230 115.910 115.700 -0.034 0.000 2.489 37 S HA 0.569 5.040 4.470 0.001 0.000 0.291 37 S C -0.081 174.519 174.600 -0.001 0.000 1.151 37 S CA -0.598 57.589 58.200 -0.022 0.000 1.082 37 S CB 1.454 64.627 63.200 -0.046 0.000 1.019 37 S HN 0.543 nan 8.310 nan 0.000 0.492 38 R N 2.201 122.724 120.500 0.039 0.000 2.494 38 R HA 0.662 5.003 4.340 0.001 0.000 0.305 38 R C -1.610 174.792 176.300 0.169 0.000 0.959 38 R CA -0.428 55.733 56.100 0.100 0.000 0.864 38 R CB 0.844 31.205 30.300 0.102 0.000 1.159 38 R HN 0.476 nan 8.270 nan 0.000 0.446 39 V N 5.196 125.167 119.914 0.096 0.000 2.715 39 V HA 0.441 4.561 4.120 0.001 0.000 0.310 39 V C -0.535 175.398 176.094 -0.268 0.000 1.054 39 V CA -1.003 61.274 62.300 -0.039 0.000 0.928 39 V CB 1.868 33.625 31.823 -0.110 0.000 1.007 39 V HN 0.610 nan 8.190 nan 0.000 0.437 40 L N 5.346 126.223 121.223 -0.575 0.000 2.313 40 L HA 0.680 5.020 4.340 0.001 0.000 0.283 40 L C -1.395 175.239 176.870 -0.392 0.000 1.013 40 L CA -0.535 53.762 54.840 -0.905 0.000 0.816 40 L CB 1.450 42.495 42.059 -1.691 0.000 1.236 40 L HN 0.681 nan 8.230 nan 0.000 0.419 41 L N 6.980 128.043 121.223 -0.267 0.000 2.356 41 L HA 0.601 4.941 4.340 0.001 0.000 0.277 41 L C -0.916 175.902 176.870 -0.087 0.000 0.996 41 L CA -0.451 54.299 54.840 -0.150 0.000 0.822 41 L CB 1.882 43.863 42.059 -0.130 0.000 1.256 41 L HN 0.427 nan 8.230 nan 0.000 0.413 42 V N 2.795 122.687 119.914 -0.038 0.000 2.459 42 V HA 1.020 5.140 4.120 0.001 0.000 0.295 42 V C 0.151 176.254 176.094 0.014 0.000 1.029 42 V CA 0.218 62.524 62.300 0.011 0.000 0.874 42 V CB 0.946 32.808 31.823 0.064 0.000 0.985 42 V HN 1.533 nan 8.190 nan 0.000 0.438 43 G N 4.880 113.694 108.800 0.024 0.000 3.081 43 G HA2 -0.087 3.873 3.960 0.001 0.000 0.603 43 G HA3 -0.087 3.873 3.960 0.001 0.000 0.603 43 G C -0.653 174.237 174.900 -0.017 0.000 1.106 43 G CA -0.214 44.898 45.100 0.019 0.000 1.001 43 G HN 1.133 nan 8.290 nan 0.000 0.445 44 L N 2.374 123.583 121.223 -0.024 0.000 2.990 44 L HA 0.286 4.626 4.340 0.001 0.000 0.231 44 L C 1.387 178.218 176.870 -0.066 0.000 1.341 44 L CA 0.636 55.442 54.840 -0.056 0.000 1.208 44 L CB -0.610 41.410 42.059 -0.064 0.000 1.571 44 L HN 0.583 nan 8.230 nan 0.000 0.453 45 K N -0.967 119.402 120.400 -0.052 0.000 2.836 45 K HA 0.411 4.731 4.320 0.001 0.000 0.300 45 K C 1.455 178.023 176.600 -0.053 0.000 1.004 45 K CA 0.063 56.320 56.287 -0.050 0.000 1.140 45 K CB 0.208 32.686 32.500 -0.038 0.000 1.458 45 K HN 0.135 nan 8.250 nan 0.000 0.550 46 G N 1.188 109.967 108.800 -0.035 0.000 2.586 46 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 46 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 46 G C 1.378 176.276 174.900 -0.004 0.000 1.216 46 G CA 1.324 46.419 45.100 -0.009 0.000 0.786 46 G HN 0.352 nan 8.290 nan 0.000 0.583 47 L N 1.694 122.903 121.223 -0.024 0.000 2.012 47 L HA 0.080 4.421 4.340 0.001 0.000 0.210 47 L C 2.893 179.741 176.870 -0.037 0.000 1.073 47 L CA 2.646 57.469 54.840 -0.029 0.000 0.748 47 L CB -1.147 40.881 42.059 -0.053 0.000 0.891 47 L HN 0.213 nan 8.230 nan 0.000 0.431 48 G N -1.202 107.567 108.800 -0.051 0.000 2.442 48 G HA2 -0.280 3.680 3.960 0.001 0.000 0.219 48 G HA3 -0.280 3.680 3.960 0.001 0.000 0.219 48 G C 1.600 176.460 174.900 -0.067 0.000 1.141 48 G CA 0.929 45.992 45.100 -0.062 0.000 0.763 48 G HN 0.679 nan 8.290 nan 0.000 0.554 49 A N 0.597 123.371 122.820 -0.077 0.000 1.902 49 A HA -0.019 4.301 4.320 0.001 0.000 0.217 49 A C 2.262 179.852 177.584 0.010 0.000 1.181 49 A CA 1.901 53.855 52.037 -0.139 0.000 0.623 49 A CB -0.287 18.549 19.000 -0.274 0.000 0.818 49 A HN 0.306 nan 8.150 nan 0.000 0.443 50 E N 0.046 120.307 120.200 0.103 0.000 2.031 50 E HA -0.157 4.194 4.350 0.001 0.000 0.193 50 E C 2.034 178.666 176.600 0.053 0.000 0.994 50 E CA 1.273 57.761 56.400 0.147 0.000 0.800 50 E CB -0.471 29.276 29.700 0.079 0.000 0.752 50 E HN 0.726 nan 8.360 nan 0.000 0.447 51 I N 1.351 121.912 120.570 -0.015 0.000 2.208 51 I HA -0.289 3.881 4.170 0.001 0.000 0.245 51 I C 2.563 178.647 176.117 -0.055 0.000 1.097 51 I CA 1.153 62.413 61.300 -0.066 0.000 1.363 51 I CB -0.421 37.514 38.000 -0.110 0.000 1.051 51 I HN 0.004 nan 8.210 nan 0.000 0.413 52 A N 0.869 123.664 122.820 -0.042 0.000 1.883 52 A HA -0.276 4.045 4.320 0.001 0.000 0.217 52 A C 2.448 180.035 177.584 0.005 0.000 1.186 52 A CA 2.055 54.068 52.037 -0.039 0.000 0.624 52 A CB -0.591 18.373 19.000 -0.059 0.000 0.822 52 A HN 0.380 nan 8.150 nan 0.000 0.444 53 K N -0.484 119.956 120.400 0.066 0.000 2.057 53 K HA -0.204 4.116 4.320 0.001 0.000 0.207 53 K C 1.665 178.306 176.600 0.068 0.000 1.049 53 K CA 1.656 58.017 56.287 0.122 0.000 0.931 53 K CB -0.312 32.359 32.500 0.284 0.000 0.714 53 K HN 0.442 nan 8.250 nan 0.000 0.440 54 N N 1.254 119.977 118.700 0.037 0.000 2.084 54 N HA -0.146 4.594 4.740 0.001 0.000 0.190 54 N C 2.019 177.531 175.510 0.004 0.000 1.030 54 N CA 1.213 54.270 53.050 0.013 0.000 0.849 54 N CB -0.332 38.142 38.487 -0.022 0.000 1.012 54 N HN 0.229 nan 8.380 nan 0.000 0.423 55 L N 0.686 121.891 121.223 -0.031 0.000 2.056 55 L HA -0.037 4.303 4.340 0.001 0.000 0.207 55 L C 2.222 179.089 176.870 -0.005 0.000 1.078 55 L CA 0.774 55.585 54.840 -0.049 0.000 0.749 55 L CB -0.381 41.621 42.059 -0.094 0.000 0.901 55 L HN 0.085 nan 8.230 nan 0.000 0.433 56 I N -0.192 120.387 120.570 0.016 0.000 2.252 56 I HA -0.291 3.879 4.170 0.001 0.000 0.245 56 I C 2.434 178.603 176.117 0.087 0.000 1.102 56 I CA 1.299 62.625 61.300 0.044 0.000 1.385 56 I CB -0.184 37.840 38.000 0.040 0.000 1.064 56 I HN 0.226 nan 8.210 nan 0.000 0.414 57 L N 0.503 121.779 121.223 0.089 0.000 2.093 57 L HA -0.156 4.184 4.340 0.001 0.000 0.208 57 L C 2.837 179.826 176.870 0.199 0.000 1.085 57 L CA 1.117 56.032 54.840 0.125 0.000 0.755 57 L CB -0.661 41.452 42.059 0.090 0.000 0.904 57 L HN 0.224 nan 8.230 nan 0.000 0.435 58 A N -0.117 122.787 122.820 0.141 0.000 1.978 58 A HA -0.006 4.314 4.320 0.001 0.000 0.220 58 A C 1.669 179.288 177.584 0.060 0.000 1.170 58 A CA 1.330 53.453 52.037 0.143 0.000 0.636 58 A CB -0.699 18.336 19.000 0.058 0.000 0.810 58 A HN 0.579 nan 8.150 nan 0.000 0.448 59 G N -1.013 107.841 108.800 0.089 0.000 2.270 59 G HA2 0.020 3.980 3.960 0.001 0.000 0.224 59 G HA3 0.020 3.980 3.960 0.001 0.000 0.224 59 G C 0.185 175.056 174.900 -0.049 0.000 1.079 59 G CA 0.284 45.417 45.100 0.055 0.000 0.807 59 G HN 1.647 nan 8.290 nan 0.000 0.492 60 V N -2.078 117.816 119.914 -0.033 0.000 3.319 60 V HA 0.525 4.645 4.120 0.001 0.000 0.303 60 V C 1.932 178.018 176.094 -0.014 0.000 1.094 60 V CA 0.771 63.040 62.300 -0.052 0.000 1.106 60 V CB 1.063 32.853 31.823 -0.055 0.000 1.099 60 V HN 0.378 nan 8.190 nan 0.000 0.476 61 K N 1.369 121.759 120.400 -0.016 0.000 1.991 61 K HA 0.116 4.436 4.320 0.001 0.000 0.212 61 K C 0.776 177.387 176.600 0.019 0.000 1.049 61 K CA 1.615 57.904 56.287 0.004 0.000 0.932 61 K CB -0.419 32.080 32.500 -0.002 0.000 0.717 61 K HN 1.100 nan 8.250 nan 0.000 0.441 62 G N -0.063 108.751 108.800 0.024 0.000 2.677 62 G HA2 0.493 4.453 3.960 0.001 0.000 0.291 62 G HA3 0.493 4.453 3.960 0.001 0.000 0.291 62 G C -2.290 172.637 174.900 0.043 0.000 1.435 62 G CA -0.741 44.381 45.100 0.037 0.000 0.826 62 G HN 0.163 nan 8.290 nan 0.000 0.491 63 L N 0.180 121.425 121.223 0.037 0.000 2.436 63 L HA 0.811 5.151 4.340 0.001 0.000 0.268 63 L C -0.503 176.378 176.870 0.019 0.000 0.974 63 L CA -0.273 54.572 54.840 0.008 0.000 0.826 63 L CB 2.458 44.503 42.059 -0.023 0.000 1.291 63 L HN 0.471 nan 8.230 nan 0.000 0.406 64 T N 6.397 120.944 114.554 -0.012 0.000 2.772 64 T HA 0.511 4.862 4.350 0.001 0.000 0.288 64 T C -0.099 174.567 174.700 -0.057 0.000 0.994 64 T CA -0.266 61.843 62.100 0.014 0.000 0.951 64 T CB 0.612 69.561 68.868 0.135 0.000 0.933 64 T HN 0.538 nan 8.240 nan 0.000 0.447 65 M N 4.482 124.072 119.600 -0.017 0.000 2.077 65 M HA 0.400 4.880 4.480 0.001 0.000 0.348 65 M C -0.598 175.704 176.300 0.002 0.000 1.252 65 M CA -0.477 54.806 55.300 -0.028 0.000 1.096 65 M CB 0.739 33.321 32.600 -0.030 0.000 1.568 65 M HN 0.383 nan 8.290 nan 0.000 0.456 66 L N 4.299 125.523 121.223 0.001 0.000 2.305 66 L HA 0.608 4.949 4.340 0.001 0.000 0.284 66 L C -1.248 175.645 176.870 0.040 0.000 1.013 66 L CA -0.030 54.829 54.840 0.031 0.000 0.819 66 L CB 0.978 43.069 42.059 0.054 0.000 1.227 66 L HN 0.610 nan 8.230 nan 0.000 0.417 67 D N 2.373 122.810 120.400 0.061 0.000 2.871 67 D HA 0.138 4.778 4.640 0.001 0.000 0.209 67 D C -0.257 176.136 176.300 0.155 0.000 1.292 67 D CA -0.249 53.819 54.000 0.114 0.000 0.869 67 D CB 1.096 41.928 40.800 0.053 0.000 1.663 67 D HN 0.741 nan 8.370 nan 0.000 0.557 68 H N 1.463 120.527 119.070 -0.010 0.000 2.586 68 H HA 0.350 4.906 4.556 0.001 0.000 0.273 68 H C -0.258 175.066 175.328 -0.007 0.000 0.997 68 H CA -0.047 55.993 56.048 -0.012 0.000 1.177 68 H CB 0.436 30.189 29.762 -0.014 0.000 1.471 68 H HN 0.265 nan 8.280 nan 0.000 0.538 69 E N 1.496 121.518 120.200 -0.296 0.000 2.349 69 E HA 0.219 4.570 4.350 0.001 0.000 0.265 69 E C -0.414 176.109 176.600 -0.128 0.000 1.064 69 E CA -0.446 55.776 56.400 -0.297 0.000 0.886 69 E CB 1.364 30.934 29.700 -0.217 0.000 1.036 69 E HN 0.398 nan 8.360 nan 0.000 0.413 70 Q N 0.534 120.270 119.800 -0.106 0.000 2.226 70 Q HA 0.314 4.654 4.340 0.001 0.000 0.256 70 Q C -0.831 175.140 176.000 -0.048 0.000 0.962 70 Q CA -0.805 54.962 55.803 -0.061 0.000 0.887 70 Q CB 1.924 30.632 28.738 -0.050 0.000 1.282 70 Q HN 0.273 nan 8.270 nan 0.000 0.449 71 V N 2.813 122.706 119.914 -0.036 0.000 2.420 71 V HA -0.004 4.117 4.120 0.001 0.000 0.274 71 V C 0.635 176.715 176.094 -0.023 0.000 1.003 71 V CA 0.204 62.487 62.300 -0.029 0.000 1.092 71 V CB -0.564 31.243 31.823 -0.026 0.000 1.002 71 V HN 0.862 nan 8.190 nan 0.000 0.473 72 T N 4.815 119.357 114.554 -0.019 0.000 2.874 72 T HA 0.459 4.809 4.350 0.001 0.000 0.281 72 T C -2.501 172.196 174.700 -0.005 0.000 0.994 72 T CA -2.100 59.993 62.100 -0.012 0.000 1.015 72 T CB 1.288 70.151 68.868 -0.007 0.000 1.028 72 T HN 0.392 nan 8.240 nan 0.000 0.523 73 P HA 0.144 nan 4.420 nan 0.000 0.264 73 P C -0.499 176.804 177.300 0.005 0.000 1.183 73 P CA 0.456 63.558 63.100 0.002 0.000 0.763 73 P CB -0.131 31.572 31.700 0.005 0.000 0.807 74 E N 0.892 121.095 120.200 0.005 0.000 2.484 74 E HA -0.240 4.111 4.350 0.001 0.000 0.181 74 E C -0.321 176.283 176.600 0.006 0.000 1.458 74 E CA 0.427 56.831 56.400 0.008 0.000 0.667 74 E CB -1.364 28.343 29.700 0.012 0.000 1.125 74 E HN 0.586 nan 8.360 nan 0.000 0.384 75 D N -1.552 118.849 120.400 0.003 0.000 1.847 75 D HA 0.061 4.701 4.640 0.001 0.000 0.433 75 D C -1.735 174.562 176.300 -0.005 0.000 1.046 75 D CA 0.128 54.127 54.000 -0.002 0.000 1.009 75 D CB 0.037 40.832 40.800 -0.009 0.000 1.834 75 D HN 0.152 nan 8.370 nan 0.000 0.542 76 P HA 0.025 nan 4.420 nan 0.000 0.214 76 P C 1.420 178.724 177.300 0.006 0.000 1.163 76 P CA 1.928 65.024 63.100 -0.006 0.000 0.883 76 P CB -0.124 31.573 31.700 -0.004 0.000 0.788 77 G N -1.085 107.723 108.800 0.013 0.000 2.807 77 G HA2 0.032 3.992 3.960 0.001 0.000 0.207 77 G HA3 0.032 3.992 3.960 0.001 0.000 0.207 77 G C 1.123 176.043 174.900 0.033 0.000 1.151 77 G CA 0.663 45.777 45.100 0.023 0.000 0.800 77 G HN 0.375 nan 8.290 nan 0.000 0.523 78 A N -1.396 121.441 122.820 0.029 0.000 2.469 78 A HA 0.409 4.730 4.320 0.001 0.000 0.245 78 A C 0.883 178.496 177.584 0.049 0.000 1.221 78 A CA 0.016 52.075 52.037 0.037 0.000 0.946 78 A CB 0.473 19.487 19.000 0.023 0.000 1.049 78 A HN 0.228 nan 8.150 nan 0.000 0.529 79 Q N 0.064 119.881 119.800 0.028 0.000 2.347 79 Q HA 0.334 4.674 4.340 0.001 0.000 0.265 79 Q C 0.017 176.002 176.000 -0.026 0.000 1.024 79 Q CA -0.660 55.130 55.803 -0.023 0.000 0.731 79 Q CB 0.996 29.684 28.738 -0.082 0.000 1.245 79 Q HN 0.534 nan 8.270 nan 0.000 0.472 80 F N 2.325 122.268 119.950 -0.011 0.000 2.583 80 F HA -0.017 4.510 4.527 0.001 0.000 0.297 80 F C 0.545 176.340 175.800 -0.009 0.000 1.131 80 F CA 0.720 58.715 58.000 -0.009 0.000 1.467 80 F CB -0.055 38.939 39.000 -0.010 0.000 1.097 80 F HN 0.428 nan 8.300 nan 0.000 0.586 81 L N 0.332 121.209 121.223 -0.577 0.000 2.513 81 L HA 0.275 4.615 4.340 0.001 0.000 0.222 81 L C 0.551 177.315 176.870 -0.177 0.000 1.096 81 L CA 0.079 54.677 54.840 -0.405 0.000 0.857 81 L CB 0.057 41.798 42.059 -0.529 0.000 1.026 81 L HN 0.064 nan 8.230 nan 0.000 0.469 82 I N 0.357 120.843 120.570 -0.141 0.000 2.321 82 I HA 0.213 4.384 4.170 0.001 0.000 0.291 82 I C 0.312 176.410 176.117 -0.033 0.000 0.998 82 I CA -0.506 60.749 61.300 -0.075 0.000 1.227 82 I CB 1.347 39.304 38.000 -0.072 0.000 1.368 82 I HN 0.035 nan 8.210 nan 0.000 0.466 83 R N 2.723 123.212 120.500 -0.019 0.000 2.594 83 R HA 0.083 4.424 4.340 0.001 0.000 0.272 83 R C 1.478 177.777 176.300 -0.002 0.000 1.074 83 R CA 0.138 56.237 56.100 -0.003 0.000 1.105 83 R CB 0.741 31.041 30.300 -0.001 0.000 1.008 83 R HN 0.764 nan 8.270 nan 0.000 0.472 84 T N -1.199 113.358 114.554 0.005 0.000 2.869 84 T HA -0.135 4.215 4.350 0.001 0.000 0.270 84 T C 1.274 175.974 174.700 0.000 0.000 1.082 84 T CA 1.132 63.234 62.100 0.004 0.000 1.123 84 T CB -0.092 68.781 68.868 0.008 0.000 0.856 84 T HN 0.699 nan 8.240 nan 0.000 0.499 85 G N -0.037 108.762 108.800 -0.001 0.000 3.714 85 G HA2 0.483 4.443 3.960 0.001 0.000 0.276 85 G HA3 0.483 4.443 3.960 0.001 0.000 0.276 85 G C 0.163 175.060 174.900 -0.005 0.000 1.058 85 G CA -0.556 44.543 45.100 -0.002 0.000 1.700 85 G HN 0.382 nan 8.290 nan 0.000 0.605 86 S N -0.259 115.436 115.700 -0.008 0.000 2.904 86 S HA 0.041 4.511 4.470 0.001 0.000 0.260 86 S C 0.609 175.201 174.600 -0.012 0.000 1.000 86 S CA -0.259 57.934 58.200 -0.012 0.000 1.274 86 S CB 0.916 64.106 63.200 -0.017 0.000 1.196 86 S HN 0.209 nan 8.310 nan 0.000 0.678 87 V N 2.990 122.898 119.914 -0.009 0.000 2.450 87 V HA 0.346 4.466 4.120 0.001 0.000 0.264 87 V C 1.450 177.538 176.094 -0.010 0.000 0.996 87 V CA 1.366 63.660 62.300 -0.009 0.000 1.138 87 V CB -0.718 31.102 31.823 -0.005 0.000 1.051 87 V HN 0.718 nan 8.190 nan 0.000 0.470 88 G N 3.967 112.758 108.800 -0.014 0.000 2.480 88 G HA2 -0.149 3.811 3.960 0.001 0.000 0.193 88 G HA3 -0.149 3.811 3.960 0.001 0.000 0.193 88 G C 0.462 175.352 174.900 -0.017 0.000 1.004 88 G CA -0.071 45.020 45.100 -0.015 0.000 0.696 88 G HN 0.568 nan 8.290 nan 0.000 0.478 89 R N 0.826 121.316 120.500 -0.017 0.000 2.580 89 R HA 0.342 4.683 4.340 0.001 0.000 0.267 89 R C 0.127 176.413 176.300 -0.022 0.000 1.125 89 R CA -0.355 55.735 56.100 -0.017 0.000 1.188 89 R CB 0.234 30.525 30.300 -0.016 0.000 1.155 89 R HN 0.270 nan 8.270 nan 0.000 0.586 90 N N 1.291 119.980 118.700 -0.020 0.000 2.470 90 N HA -0.020 4.721 4.740 0.001 0.000 0.268 90 N C 0.649 176.145 175.510 -0.024 0.000 1.136 90 N CA 0.119 53.157 53.050 -0.021 0.000 0.961 90 N CB 0.802 39.283 38.487 -0.010 0.000 1.067 90 N HN 0.496 nan 8.380 nan 0.000 0.468 91 R N 2.892 123.374 120.500 -0.030 0.000 2.136 91 R HA -0.242 4.098 4.340 0.001 0.000 0.242 91 R C 1.921 178.199 176.300 -0.036 0.000 1.131 91 R CA 2.365 58.443 56.100 -0.036 0.000 0.937 91 R CB -0.715 29.564 30.300 -0.036 0.000 0.863 91 R HN 0.743 nan 8.270 nan 0.000 0.435 92 A N 1.245 124.052 122.820 -0.022 0.000 1.892 92 A HA -0.243 4.077 4.320 0.001 0.000 0.218 92 A C 2.013 179.584 177.584 -0.022 0.000 1.188 92 A CA 1.803 53.828 52.037 -0.021 0.000 0.631 92 A CB -0.518 18.482 19.000 -0.001 0.000 0.822 92 A HN 0.409 nan 8.150 nan 0.000 0.447 93 E N -0.617 119.574 120.200 -0.014 0.000 2.150 93 E HA -0.049 4.302 4.350 0.001 0.000 0.193 93 E C 2.119 178.706 176.600 -0.021 0.000 0.985 93 E CA 0.795 57.187 56.400 -0.013 0.000 0.814 93 E CB -0.240 29.456 29.700 -0.007 0.000 0.752 93 E HN 0.625 nan 8.360 nan 0.000 0.466 94 A N 0.366 123.169 122.820 -0.028 0.000 2.172 94 A HA -0.066 4.254 4.320 0.001 0.000 0.216 94 A C 2.028 179.583 177.584 -0.050 0.000 1.154 94 A CA 1.047 53.063 52.037 -0.034 0.000 0.701 94 A CB 0.059 19.038 19.000 -0.036 0.000 0.789 94 A HN 0.078 nan 8.150 nan 0.000 0.465 95 S N -1.040 114.624 115.700 -0.059 0.000 2.497 95 S HA 0.069 4.540 4.470 0.001 0.000 0.218 95 S C 1.564 176.126 174.600 -0.062 0.000 1.023 95 S CA 0.323 58.472 58.200 -0.086 0.000 0.913 95 S CB -0.122 63.010 63.200 -0.113 0.000 0.800 95 S HN 0.439 nan 8.310 nan 0.000 0.505 96 L N 2.858 124.058 121.223 -0.038 0.000 2.010 96 L HA -0.194 4.146 4.340 0.001 0.000 0.219 96 L C 2.221 179.081 176.870 -0.016 0.000 1.077 96 L CA 2.064 56.890 54.840 -0.022 0.000 0.773 96 L CB -0.676 41.377 42.059 -0.010 0.000 0.892 96 L HN 0.330 nan 8.230 nan 0.000 0.436 97 E N -0.850 119.341 120.200 -0.014 0.000 2.023 97 E HA -0.264 4.086 4.350 0.001 0.000 0.196 97 E C 2.309 178.908 176.600 -0.002 0.000 1.003 97 E CA 1.607 58.004 56.400 -0.006 0.000 0.809 97 E CB -0.124 29.573 29.700 -0.004 0.000 0.755 97 E HN 0.485 nan 8.360 nan 0.000 0.449 98 R N -0.105 120.391 120.500 -0.008 0.000 2.096 98 R HA -0.115 4.225 4.340 0.001 0.000 0.235 98 R C 2.347 178.655 176.300 0.014 0.000 1.127 98 R CA 0.946 57.051 56.100 0.008 0.000 0.968 98 R CB -0.336 29.966 30.300 0.004 0.000 0.861 98 R HN 0.181 nan 8.270 nan 0.000 0.440 99 A N 1.178 123.989 122.820 -0.015 0.000 1.898 99 A HA -0.234 4.087 4.320 0.001 0.000 0.216 99 A C 2.160 179.752 177.584 0.013 0.000 1.181 99 A CA 1.428 53.460 52.037 -0.008 0.000 0.620 99 A CB -0.388 18.590 19.000 -0.037 0.000 0.819 99 A HN 0.207 nan 8.150 nan 0.000 0.442 100 Q N 0.340 120.145 119.800 0.009 0.000 2.167 100 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 100 Q C 1.481 177.493 176.000 0.021 0.000 0.970 100 Q CA 2.078 57.890 55.803 0.015 0.000 0.855 100 Q CB -0.501 28.244 28.738 0.011 0.000 0.911 100 Q HN 0.672 nan 8.270 nan 0.000 0.438 101 N N -0.742 117.970 118.700 0.021 0.000 2.453 101 N HA -0.016 4.724 4.740 0.001 0.000 0.183 101 N C 1.041 176.567 175.510 0.028 0.000 1.041 101 N CA 0.552 53.615 53.050 0.022 0.000 0.900 101 N CB -0.018 38.482 38.487 0.022 0.000 0.961 101 N HN 0.276 nan 8.380 nan 0.000 0.443 102 L N -0.732 120.515 121.223 0.040 0.000 2.265 102 L HA -0.052 4.289 4.340 0.001 0.000 0.215 102 L C 0.266 177.159 176.870 0.038 0.000 1.117 102 L CA 0.683 55.551 54.840 0.048 0.000 0.782 102 L CB -0.101 41.999 42.059 0.069 0.000 0.914 102 L HN 0.219 nan 8.230 nan 0.000 0.441 103 N N -1.719 117.003 118.700 0.036 0.000 2.976 103 N HA 0.122 4.862 4.740 0.001 0.000 0.249 103 N C -2.379 173.151 175.510 0.033 0.000 1.258 103 N CA -0.898 52.174 53.050 0.036 0.000 0.864 103 N CB 1.395 39.925 38.487 0.072 0.000 1.551 103 N HN -0.324 nan 8.380 nan 0.000 0.607 104 P HA 0.025 nan 4.420 nan 0.000 0.226 104 P C 1.492 178.809 177.300 0.028 0.000 1.153 104 P CA 0.780 63.890 63.100 0.017 0.000 0.777 104 P CB 0.251 31.954 31.700 0.005 0.000 0.794 105 M N -1.535 118.090 119.600 0.041 0.000 2.557 105 M HA 0.016 4.497 4.480 0.001 0.000 0.259 105 M C 0.424 176.768 176.300 0.073 0.000 1.086 105 M CA 0.676 56.015 55.300 0.065 0.000 1.096 105 M CB -0.592 32.073 32.600 0.108 0.000 1.424 105 M HN -0.225 nan 8.290 nan 0.000 0.488 106 V N 1.215 121.168 119.914 0.065 0.000 2.532 106 V HA 0.142 4.263 4.120 0.001 0.000 0.295 106 V C -0.175 175.942 176.094 0.038 0.000 1.041 106 V CA -1.011 61.322 62.300 0.055 0.000 0.926 106 V CB 1.890 33.746 31.823 0.056 0.000 0.992 106 V HN 0.082 nan 8.190 nan 0.000 0.457 107 D N 3.816 124.236 120.400 0.034 0.000 2.494 107 D HA 0.209 4.849 4.640 0.001 0.000 0.217 107 D C -0.374 175.945 176.300 0.032 0.000 1.153 107 D CA -0.074 53.944 54.000 0.030 0.000 0.954 107 D CB 0.609 41.425 40.800 0.026 0.000 1.034 107 D HN 0.228 nan 8.370 nan 0.000 0.518 108 V N 4.753 124.683 119.914 0.027 0.000 2.408 108 V HA 0.241 4.361 4.120 0.001 0.000 0.267 108 V C 0.765 176.876 176.094 0.029 0.000 1.047 108 V CA -0.263 62.052 62.300 0.024 0.000 0.937 108 V CB 0.743 32.575 31.823 0.014 0.000 0.999 108 V HN 0.306 nan 8.190 nan 0.000 0.472 109 K N 3.327 123.752 120.400 0.041 0.000 2.258 109 K HA 0.868 5.188 4.320 0.001 0.000 0.236 109 K C -1.229 175.400 176.600 0.048 0.000 1.008 109 K CA -0.846 55.472 56.287 0.051 0.000 0.869 109 K CB 2.455 35.003 32.500 0.080 0.000 1.171 109 K HN 0.389 nan 8.250 nan 0.000 0.447 110 V N 0.478 120.423 119.914 0.051 0.000 2.876 110 V HA 0.353 4.473 4.120 0.001 0.000 0.312 110 V C -1.162 174.969 176.094 0.062 0.000 1.085 110 V CA -0.769 61.557 62.300 0.043 0.000 0.945 110 V CB 2.081 33.917 31.823 0.022 0.000 1.017 110 V HN 0.766 nan 8.190 nan 0.000 0.428 111 D N 1.340 121.775 120.400 0.059 0.000 2.936 111 D HA 0.304 4.944 4.640 0.001 0.000 0.238 111 D C 0.346 176.659 176.300 0.022 0.000 1.248 111 D CA -0.045 53.986 54.000 0.051 0.000 0.903 111 D CB 2.667 43.528 40.800 0.102 0.000 1.544 111 D HN 0.713 nan 8.370 nan 0.000 0.543 112 T N -0.262 114.296 114.554 0.007 0.000 3.069 112 T HA 0.194 4.544 4.350 0.001 0.000 0.252 112 T C 0.574 175.290 174.700 0.026 0.000 1.053 112 T CA -0.257 61.858 62.100 0.024 0.000 0.964 112 T CB 0.566 69.447 68.868 0.021 0.000 1.005 112 T HN 0.139 nan 8.240 nan 0.000 0.532 113 E N 2.415 122.587 120.200 -0.047 0.000 2.313 113 E HA 0.151 4.501 4.350 0.001 0.000 0.272 113 E C -0.457 176.052 176.600 -0.151 0.000 1.038 113 E CA -0.345 56.001 56.400 -0.091 0.000 0.863 113 E CB 0.976 30.573 29.700 -0.172 0.000 1.060 113 E HN 0.323 nan 8.360 nan 0.000 0.402 114 D N 2.461 122.736 120.400 -0.207 0.000 2.493 114 D HA -0.101 4.539 4.640 0.001 0.000 0.240 114 D C 1.216 177.349 176.300 -0.278 0.000 1.142 114 D CA -0.043 53.682 54.000 -0.458 0.000 0.872 114 D CB 0.668 41.251 40.800 -0.361 0.000 1.173 114 D HN 0.332 nan 8.370 nan 0.000 0.467 115 I N 3.962 124.391 120.570 -0.236 0.000 2.335 115 I HA -0.194 3.976 4.170 0.001 0.000 0.251 115 I C 1.882 178.021 176.117 0.036 0.000 1.129 115 I CA 1.480 62.752 61.300 -0.047 0.000 1.402 115 I CB -0.240 37.799 38.000 0.065 0.000 1.069 115 I HN 0.580 nan 8.210 nan 0.000 0.424 116 E N 0.073 120.260 120.200 -0.021 0.000 2.516 116 E HA -0.144 4.206 4.350 0.001 0.000 0.199 116 E C 1.284 177.893 176.600 0.015 0.000 1.069 116 E CA 0.452 56.864 56.400 0.020 0.000 0.876 116 E CB 0.056 29.755 29.700 -0.003 0.000 0.843 116 E HN 0.489 nan 8.360 nan 0.000 0.530 117 K N -0.078 120.310 120.400 -0.019 0.000 2.402 117 K HA 0.133 4.454 4.320 0.001 0.000 0.204 117 K C -0.316 176.268 176.600 -0.026 0.000 1.056 117 K CA -0.278 55.995 56.287 -0.023 0.000 1.069 117 K CB 0.826 33.292 32.500 -0.056 0.000 0.888 117 K HN -0.173 nan 8.250 nan 0.000 0.546 118 K N 2.836 123.235 120.400 -0.001 0.000 2.249 118 K HA 0.215 4.535 4.320 0.001 0.000 0.280 118 K C -2.305 174.439 176.600 0.239 0.000 1.033 118 K CA -1.638 54.636 56.287 -0.020 0.000 0.946 118 K CB 0.840 33.206 32.500 -0.224 0.000 1.005 118 K HN 0.042 nan 8.250 nan 0.000 0.469 119 P HA 0.191 nan 4.420 nan 0.000 0.279 119 P C 0.125 177.672 177.300 0.411 0.000 1.252 119 P CA -0.311 62.933 63.100 0.239 0.000 0.811 119 P CB 0.969 32.755 31.700 0.144 0.000 1.035 120 E N 0.404 120.796 120.200 0.320 0.000 2.219 120 E HA -0.184 4.167 4.350 0.001 0.000 0.198 120 E C 1.862 178.668 176.600 0.344 0.000 0.998 120 E CA 1.882 58.490 56.400 0.346 0.000 0.818 120 E CB -0.199 29.590 29.700 0.148 0.000 0.741 120 E HN 0.551 nan 8.360 nan 0.000 0.477 121 S N 0.486 116.327 115.700 0.235 0.000 2.419 121 S HA -0.175 4.295 4.470 0.001 0.000 0.233 121 S C 1.801 176.491 174.600 0.150 0.000 1.016 121 S CA 0.571 58.862 58.200 0.152 0.000 0.974 121 S CB -0.403 62.858 63.200 0.102 0.000 0.786 121 S HN 0.331 nan 8.310 nan 0.000 0.492 122 F N 2.130 122.115 119.950 0.058 0.000 2.186 122 F HA 0.110 4.637 4.527 0.001 0.000 0.299 122 F C 1.455 177.195 175.800 -0.100 0.000 1.090 122 F CA 0.670 58.616 58.000 -0.090 0.000 1.307 122 F CB -0.512 38.357 39.000 -0.218 0.000 1.019 122 F HN 0.183 nan 8.300 nan 0.000 0.489 123 F N 0.312 120.289 119.950 0.044 0.000 2.456 123 F HA -0.036 4.491 4.527 0.001 0.000 0.298 123 F C 2.551 178.341 175.800 -0.016 0.000 1.104 123 F CA 1.209 59.249 58.000 0.067 0.000 1.435 123 F CB -1.426 37.676 39.000 0.170 0.000 1.078 123 F HN 0.010 nan 8.300 nan 0.000 0.546 124 T N -1.608 112.998 114.554 0.085 0.000 3.163 124 T HA -0.155 4.195 4.350 0.001 0.000 0.260 124 T C 1.424 176.031 174.700 -0.155 0.000 1.156 124 T CA 0.801 62.901 62.100 -0.001 0.000 1.072 124 T CB -0.581 68.295 68.868 0.014 0.000 0.937 124 T HN 0.584 nan 8.240 nan 0.000 0.528 125 Q N -0.318 119.232 119.800 -0.418 0.000 2.392 125 Q HA 0.273 4.614 4.340 0.001 0.000 0.203 125 Q C -0.269 175.332 176.000 -0.665 0.000 0.917 125 Q CA -0.170 55.276 55.803 -0.594 0.000 0.939 125 Q CB -0.127 28.118 28.738 -0.822 0.000 1.063 125 Q HN 0.568 nan 8.270 nan 0.000 0.516 126 F N 1.160 121.045 119.950 -0.108 0.000 2.458 126 F HA 0.328 4.855 4.527 0.000 0.000 0.330 126 F C 0.851 176.642 175.800 -0.016 0.000 1.082 126 F CA -1.082 56.874 58.000 -0.074 0.000 0.995 126 F CB 1.436 40.382 39.000 -0.089 0.000 1.170 126 F HN -0.143 nan 8.300 nan 0.000 0.478 127 D N 1.147 121.655 120.400 0.180 0.000 2.271 127 D HA 0.173 4.814 4.640 0.001 0.000 0.206 127 D C 0.316 176.696 176.300 0.133 0.000 0.967 127 D CA 0.723 54.790 54.000 0.111 0.000 0.867 127 D CB 0.524 41.361 40.800 0.061 0.000 0.960 127 D HN 0.438 nan 8.370 nan 0.000 0.509 128 A N 0.398 123.308 122.820 0.150 0.000 2.515 128 A HA 0.573 4.893 4.320 0.001 0.000 0.298 128 A C -1.177 176.475 177.584 0.114 0.000 1.059 128 A CA -0.521 51.609 52.037 0.156 0.000 0.698 128 A CB 2.191 21.259 19.000 0.114 0.000 1.289 128 A HN -0.093 nan 8.150 nan 0.000 0.404 129 V N 0.560 120.572 119.914 0.164 0.000 2.525 129 V HA 0.480 4.600 4.120 0.001 0.000 0.299 129 V C -0.714 175.399 176.094 0.032 0.000 1.034 129 V CA -0.596 61.761 62.300 0.094 0.000 0.863 129 V CB 1.315 33.306 31.823 0.281 0.000 0.999 129 V HN 1.096 nan 8.190 nan 0.000 0.423 130 C N 7.343 126.601 119.300 -0.070 0.000 2.301 130 C HA 0.768 5.228 4.460 0.001 0.000 0.323 130 C C -0.603 174.334 174.990 -0.088 0.000 1.265 130 C CA -0.490 58.452 59.018 -0.126 0.000 1.503 130 C CB -0.070 27.554 27.740 -0.193 0.000 2.195 130 C HN 0.761 nan 8.230 nan 0.000 0.477 131 L N 5.327 126.496 121.223 -0.090 0.000 2.307 131 L HA 0.682 5.023 4.340 0.001 0.000 0.282 131 L C 0.680 177.554 176.870 0.007 0.000 1.051 131 L CA 0.777 55.629 54.840 0.020 0.000 0.804 131 L CB 1.938 44.080 42.059 0.137 0.000 1.197 131 L HN 0.736 nan 8.230 nan 0.000 0.431 132 T N 0.384 114.955 114.554 0.028 0.000 2.903 132 T HA 0.255 4.605 4.350 0.001 0.000 0.299 132 T C 0.135 174.866 174.700 0.052 0.000 1.093 132 T CA -0.394 61.715 62.100 0.015 0.000 1.002 132 T CB 1.327 70.180 68.868 -0.025 0.000 1.127 132 T HN 0.655 nan 8.240 nan 0.000 0.488 133 C N 1.520 120.850 119.300 0.050 0.000 4.259 133 C HA -0.148 4.312 4.460 0.001 0.000 0.294 133 C C 1.158 176.220 174.990 0.120 0.000 1.459 133 C CA -0.502 58.558 59.018 0.069 0.000 2.016 133 C CB -3.194 24.572 27.740 0.042 0.000 1.274 133 C HN 0.918 nan 8.230 nan 0.000 0.792 134 C N 1.602 120.991 119.300 0.148 0.000 2.358 134 C HA 0.690 5.150 4.460 0.001 0.000 0.354 134 C C 1.198 176.290 174.990 0.171 0.000 1.183 134 C CA 0.165 59.276 59.018 0.155 0.000 2.150 134 C CB 1.356 29.192 27.740 0.161 0.000 2.361 134 C HN 0.830 nan 8.230 nan 0.000 0.535 135 S N 1.774 117.560 115.700 0.142 0.000 2.608 135 S HA 0.198 4.668 4.470 0.001 0.000 0.261 135 S C 1.185 175.855 174.600 0.117 0.000 1.314 135 S CA -0.275 58.002 58.200 0.129 0.000 0.992 135 S CB 0.454 63.712 63.200 0.096 0.000 0.935 135 S HN 0.820 nan 8.310 nan 0.000 0.564 136 R N 0.425 120.981 120.500 0.093 0.000 2.091 136 R HA -0.156 4.184 4.340 0.001 0.000 0.238 136 R C 1.062 177.388 176.300 0.043 0.000 1.136 136 R CA 2.181 58.320 56.100 0.065 0.000 0.959 136 R CB -0.777 29.544 30.300 0.035 0.000 0.856 136 R HN 0.767 nan 8.270 nan 0.000 0.437 137 D N -0.227 120.195 120.400 0.037 0.000 2.149 137 D HA -0.130 4.511 4.640 0.001 0.000 0.198 137 D C 1.901 178.214 176.300 0.021 0.000 0.990 137 D CA 1.093 55.104 54.000 0.020 0.000 0.839 137 D CB -0.113 40.699 40.800 0.020 0.000 0.948 137 D HN 0.097 nan 8.370 nan 0.000 0.460 138 V N 0.717 120.662 119.914 0.051 0.000 2.453 138 V HA -0.157 3.963 4.120 0.001 0.000 0.247 138 V C 2.421 178.561 176.094 0.076 0.000 1.048 138 V CA 0.876 63.215 62.300 0.065 0.000 1.049 138 V CB -0.278 31.602 31.823 0.095 0.000 0.672 138 V HN 0.176 nan 8.190 nan 0.000 0.457 139 I N -0.316 120.318 120.570 0.107 0.000 2.142 139 I HA -0.220 3.950 4.170 0.001 0.000 0.240 139 I C 2.396 178.486 176.117 -0.044 0.000 1.078 139 I CA 1.390 62.786 61.300 0.160 0.000 1.343 139 I CB -0.404 37.716 38.000 0.200 0.000 1.046 139 I HN 0.126 nan 8.210 nan 0.000 0.405 140 V N 0.963 120.834 119.914 -0.073 0.000 2.287 140 V HA -0.342 3.779 4.120 0.001 0.000 0.248 140 V C 2.512 178.492 176.094 -0.190 0.000 1.053 140 V CA 2.128 64.338 62.300 -0.151 0.000 1.027 140 V CB -0.761 31.008 31.823 -0.088 0.000 0.646 140 V HN 0.428 nan 8.190 nan 0.000 0.447 141 K N 0.078 120.404 120.400 -0.123 0.000 2.009 141 K HA -0.184 4.137 4.320 0.001 0.000 0.210 141 K C 2.035 178.502 176.600 -0.222 0.000 1.049 141 K CA 2.046 58.254 56.287 -0.130 0.000 0.929 141 K CB -0.274 32.187 32.500 -0.065 0.000 0.714 141 K HN 0.328 nan 8.250 nan 0.000 0.440 142 V N 1.595 121.379 119.914 -0.217 0.000 2.490 142 V HA -0.218 3.902 4.120 0.001 0.000 0.250 142 V C 2.025 177.813 176.094 -0.510 0.000 1.061 142 V CA 2.166 64.282 62.300 -0.306 0.000 1.064 142 V CB -0.635 31.211 31.823 0.039 0.000 0.670 142 V HN 0.505 nan 8.190 nan 0.000 0.461 143 D N -0.077 119.808 120.400 -0.859 0.000 2.084 143 D HA -0.194 4.446 4.640 0.001 0.000 0.196 143 D C 2.257 178.275 176.300 -0.470 0.000 0.985 143 D CA 1.562 54.862 54.000 -1.167 0.000 0.826 143 D CB -0.108 40.003 40.800 -1.148 0.000 0.978 143 D HN 0.495 nan 8.370 nan 0.000 0.456 144 Q N -0.191 119.417 119.800 -0.320 0.000 2.061 144 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 144 Q C 2.549 178.480 176.000 -0.116 0.000 0.984 144 Q CA 1.308 57.022 55.803 -0.149 0.000 0.846 144 Q CB -0.150 28.517 28.738 -0.119 0.000 0.902 144 Q HN 0.446 nan 8.270 nan 0.000 0.421 145 I N 0.116 120.565 120.570 -0.202 0.000 2.163 145 I HA -0.357 3.814 4.170 0.001 0.000 0.243 145 I C 2.409 178.441 176.117 -0.142 0.000 1.085 145 I CA 0.865 62.042 61.300 -0.205 0.000 1.347 145 I CB -0.393 37.363 38.000 -0.406 0.000 1.044 145 I HN 0.347 nan 8.210 nan 0.000 0.408 146 C N -0.357 118.854 119.300 -0.148 0.000 2.425 146 C HA -0.210 4.250 4.460 0.001 0.000 0.277 146 C C 2.772 177.786 174.990 0.040 0.000 1.280 146 C CA 0.880 59.890 59.018 -0.013 0.000 1.744 146 C CB -1.528 26.251 27.740 0.066 0.000 1.989 146 C HN 0.535 nan 8.230 nan 0.000 0.491 147 H N 1.127 120.145 119.070 -0.087 0.000 2.321 147 H HA -0.126 4.431 4.556 0.001 0.000 0.300 147 H C 2.064 177.372 175.328 -0.033 0.000 1.087 147 H CA 1.515 57.530 56.048 -0.055 0.000 1.319 147 H CB -0.056 29.665 29.762 -0.069 0.000 1.379 147 H HN 0.473 nan 8.280 nan 0.000 0.501 148 K N 0.037 120.369 120.400 -0.113 0.000 2.209 148 K HA -0.073 4.247 4.320 0.001 0.000 0.204 148 K C 1.236 177.773 176.600 -0.105 0.000 1.048 148 K CA 1.069 57.265 56.287 -0.152 0.000 0.940 148 K CB 0.126 32.581 32.500 -0.075 0.000 0.729 148 K HN 0.411 nan 8.250 nan 0.000 0.451 149 N N 0.162 118.830 118.700 -0.053 0.000 2.230 149 N HA 0.044 4.784 4.740 0.001 0.000 0.202 149 N C -0.681 174.826 175.510 -0.005 0.000 1.119 149 N CA 0.181 53.221 53.050 -0.017 0.000 0.851 149 N CB 1.097 39.598 38.487 0.023 0.000 0.990 149 N HN -0.116 nan 8.380 nan 0.000 0.497 150 S N 0.830 116.517 115.700 -0.021 0.000 3.749 150 S HA -0.153 4.317 4.470 0.001 0.000 0.348 150 S C -0.013 174.613 174.600 0.043 0.000 1.045 150 S CA 0.368 58.572 58.200 0.007 0.000 1.051 150 S CB -1.628 61.572 63.200 -0.001 0.000 0.898 150 S HN 0.347 nan 8.310 nan 0.000 0.472 151 I N 1.352 121.961 120.570 0.065 0.000 2.354 151 I HA 0.277 4.447 4.170 0.001 0.000 0.292 151 I C 0.484 176.658 176.117 0.094 0.000 0.989 151 I CA -0.939 60.422 61.300 0.100 0.000 1.188 151 I CB 1.032 39.120 38.000 0.148 0.000 1.342 151 I HN -0.071 nan 8.210 nan 0.000 0.457 152 K N 5.761 126.206 120.400 0.074 0.000 2.451 152 K HA 0.169 4.489 4.320 0.001 0.000 0.280 152 K C -0.791 175.820 176.600 0.018 0.000 1.020 152 K CA 0.165 56.432 56.287 -0.033 0.000 1.008 152 K CB 0.612 33.130 32.500 0.030 0.000 0.917 152 K HN 0.386 nan 8.250 nan 0.000 0.478 153 F N 3.752 123.475 119.950 -0.377 0.000 2.482 153 F HA 0.491 5.018 4.527 0.000 0.000 0.331 153 F C -1.283 174.201 175.800 -0.527 0.000 1.115 153 F CA -1.099 56.756 58.000 -0.241 0.000 0.955 153 F CB 0.789 39.724 39.000 -0.108 0.000 1.136 153 F HN 0.345 nan 8.300 nan 0.000 0.452 154 F N 2.731 122.072 119.950 -1.015 0.000 2.588 154 F HA 0.656 5.183 4.527 0.001 0.000 0.310 154 F C -0.055 175.210 175.800 -0.891 0.000 1.082 154 F CA -0.863 56.676 58.000 -0.770 0.000 0.929 154 F CB 2.300 41.035 39.000 -0.442 0.000 1.254 154 F HN 0.450 nan 8.300 nan 0.000 0.455 155 T N 0.342 114.759 114.554 -0.229 0.000 2.894 155 T HA 0.826 5.177 4.350 0.001 0.000 0.309 155 T C -0.933 173.707 174.700 -0.099 0.000 1.208 155 T CA -0.470 61.570 62.100 -0.100 0.000 1.016 155 T CB 1.700 70.639 68.868 0.119 0.000 1.192 155 T HN 1.125 nan 8.240 nan 0.000 0.491 156 G N 2.122 110.800 108.800 -0.204 0.000 2.632 156 G HA2 0.621 4.582 3.960 0.001 0.000 0.292 156 G HA3 0.621 4.582 3.960 0.001 0.000 0.292 156 G C -2.317 172.391 174.900 -0.319 0.000 1.465 156 G CA -0.567 44.225 45.100 -0.513 0.000 0.824 156 G HN 0.679 nan 8.290 nan 0.000 0.509 157 D N -1.119 119.076 120.400 -0.341 0.000 2.622 157 D HA 0.531 5.172 4.640 0.001 0.000 0.255 157 D C -1.156 175.165 176.300 0.036 0.000 1.246 157 D CA -0.226 53.740 54.000 -0.057 0.000 0.795 157 D CB 2.737 43.648 40.800 0.185 0.000 1.369 157 D HN 0.320 nan 8.370 nan 0.000 0.425 158 V N 1.167 120.981 119.914 -0.165 0.000 2.656 158 V HA 0.556 4.677 4.120 0.001 0.000 0.307 158 V C -1.100 174.825 176.094 -0.281 0.000 1.051 158 V CA -0.599 61.695 62.300 -0.009 0.000 0.893 158 V CB 1.611 33.441 31.823 0.012 0.000 0.999 158 V HN 0.395 nan 8.190 nan 0.000 0.426 159 F N 3.192 123.267 119.950 0.207 0.000 2.716 159 F HA 0.682 5.210 4.527 0.001 0.000 0.354 159 F C 0.903 176.834 175.800 0.219 0.000 1.168 159 F CA 0.308 58.404 58.000 0.159 0.000 1.045 159 F CB 1.540 40.618 39.000 0.131 0.000 1.311 159 F HN 0.837 nan 8.300 nan 0.000 0.477 160 G N 1.959 110.929 108.800 0.284 0.000 2.591 160 G HA2 -0.396 3.564 3.960 0.001 0.000 0.298 160 G HA3 -0.396 3.564 3.960 0.001 0.000 0.298 160 G C 0.536 175.545 174.900 0.181 0.000 1.195 160 G CA 0.585 45.839 45.100 0.256 0.000 0.989 160 G HN 0.528 nan 8.290 nan 0.000 0.551 161 Y N 2.168 122.650 120.300 0.302 0.000 2.490 161 Y HA 0.327 4.877 4.550 0.001 0.000 0.281 161 Y C 1.739 177.642 175.900 0.006 0.000 1.174 161 Y CA 0.930 59.108 58.100 0.131 0.000 1.295 161 Y CB 0.076 38.540 38.460 0.007 0.000 1.062 161 Y HN 0.503 nan 8.280 nan 0.000 0.522 162 H N -1.149 118.134 119.070 0.354 0.000 2.559 162 H HA 0.701 5.257 4.556 0.000 0.000 0.343 162 H C 0.435 176.031 175.328 0.447 0.000 1.209 162 H CA -0.335 55.909 56.048 0.327 0.000 1.287 162 H CB 1.611 31.547 29.762 0.289 0.000 1.650 162 H HN 0.112 nan 8.280 nan 0.000 0.567 163 G N -0.399 108.775 108.800 0.624 0.000 2.576 163 G HA2 0.457 4.418 3.960 0.001 0.000 0.290 163 G HA3 0.457 4.418 3.960 0.001 0.000 0.290 163 G C -2.209 173.023 174.900 0.554 0.000 1.442 163 G CA -0.786 44.654 45.100 0.565 0.000 0.792 163 G HN 0.674 nan 8.290 nan 0.000 0.491 164 Y N -1.155 119.347 120.300 0.337 0.000 2.592 164 Y HA 0.816 5.366 4.550 0.001 0.000 0.334 164 Y C -0.580 175.473 175.900 0.255 0.000 1.136 164 Y CA -0.612 57.605 58.100 0.196 0.000 1.042 164 Y CB 1.608 40.157 38.460 0.148 0.000 1.325 164 Y HN 1.065 nan 8.280 nan 0.000 0.457 165 T N 0.733 115.358 114.554 0.118 0.000 2.906 165 T HA 0.769 5.119 4.350 0.001 0.000 0.295 165 T C -1.760 173.129 174.700 0.314 0.000 1.075 165 T CA -0.618 61.508 62.100 0.043 0.000 1.005 165 T CB 2.262 71.219 68.868 0.149 0.000 1.136 165 T HN 1.047 nan 8.240 nan 0.000 0.498 166 F N 0.735 120.711 119.950 0.043 0.000 2.601 166 F HA 0.784 5.311 4.527 0.001 0.000 0.309 166 F C -1.398 174.309 175.800 -0.154 0.000 1.089 166 F CA -0.582 57.358 58.000 -0.100 0.000 0.940 166 F CB 1.602 40.515 39.000 -0.144 0.000 1.273 166 F HN 1.104 nan 8.300 nan 0.000 0.450 167 A N 3.743 125.767 122.820 -1.327 0.000 2.498 167 A HA 0.672 4.993 4.320 0.001 0.000 0.298 167 A C -1.842 174.908 177.584 -1.389 0.000 1.075 167 A CA -0.721 50.586 52.037 -1.218 0.000 0.714 167 A CB 1.613 20.053 19.000 -0.934 0.000 1.299 167 A HN 0.718 nan 8.150 nan 0.000 0.407 168 N N 2.141 120.258 118.700 -0.972 0.000 2.640 168 N HA 0.266 5.006 4.740 0.001 0.000 0.262 168 N C -0.717 174.387 175.510 -0.676 0.000 1.174 168 N CA -0.323 52.401 53.050 -0.545 0.000 0.791 168 N CB 0.673 39.170 38.487 0.017 0.000 1.279 168 N HN 0.534 nan 8.380 nan 0.000 0.535 169 L N 1.662 122.189 121.223 -1.159 0.000 2.628 169 L HA 0.347 4.688 4.340 0.001 0.000 0.229 169 L C 1.598 178.365 176.870 -0.171 0.000 1.137 169 L CA 0.207 54.588 54.840 -0.765 0.000 0.909 169 L CB -0.618 40.755 42.059 -1.145 0.000 1.137 169 L HN 0.670 nan 8.230 nan 0.000 0.470 170 G N 1.431 110.227 108.800 -0.006 0.000 2.556 170 G HA2 -0.369 3.591 3.960 0.001 0.000 0.283 170 G HA3 -0.369 3.591 3.960 0.001 0.000 0.283 170 G C 0.037 175.094 174.900 0.262 0.000 1.177 170 G CA 0.008 45.217 45.100 0.181 0.000 0.978 170 G HN 0.377 nan 8.290 nan 0.000 0.554 171 E N 0.835 121.164 120.200 0.214 0.000 1.936 171 E HA 0.501 4.851 4.350 0.001 0.000 0.267 171 E C -0.333 176.403 176.600 0.227 0.000 1.076 171 E CA -0.219 56.300 56.400 0.199 0.000 0.870 171 E CB 0.202 29.976 29.700 0.123 0.000 1.093 171 E HN 0.591 nan 8.360 nan 0.000 0.411 172 H N 2.704 121.900 119.070 0.211 0.000 2.519 172 H HA 0.209 4.765 4.556 0.001 0.000 0.316 172 H C -0.752 174.734 175.328 0.264 0.000 1.065 172 H CA -0.750 55.426 56.048 0.214 0.000 1.264 172 H CB 0.586 30.498 29.762 0.250 0.000 1.413 172 H HN 0.433 nan 8.280 nan 0.000 0.465 173 E N 5.285 125.331 120.200 -0.256 0.000 2.195 173 E HA 0.475 4.825 4.350 0.001 0.000 0.271 173 E C -1.186 175.253 176.600 -0.269 0.000 0.923 173 E CA -0.966 55.315 56.400 -0.198 0.000 0.790 173 E CB 1.945 31.553 29.700 -0.154 0.000 1.155 173 E HN 0.441 nan 8.360 nan 0.000 0.402 174 F N -0.338 119.477 119.950 -0.225 0.000 2.715 174 F HA 0.643 5.170 4.527 0.001 0.000 0.318 174 F C -1.662 174.106 175.800 -0.053 0.000 1.141 174 F CA -1.540 56.376 58.000 -0.141 0.000 0.950 174 F CB 1.214 40.191 39.000 -0.037 0.000 1.374 174 F HN 0.335 nan 8.300 nan 0.000 0.477 175 V N 1.253 121.229 119.914 0.103 0.000 2.417 175 V HA 0.501 4.621 4.120 0.001 0.000 0.291 175 V C -1.103 175.104 176.094 0.189 0.000 1.024 175 V CA -0.122 62.192 62.300 0.024 0.000 0.861 175 V CB 1.334 33.173 31.823 0.027 0.000 0.985 175 V HN 0.918 nan 8.190 nan 0.000 0.436 176 E N 4.410 124.681 120.200 0.118 0.000 2.191 176 E HA 0.428 4.778 4.350 0.001 0.000 0.263 176 E C -1.041 175.620 176.600 0.102 0.000 0.881 176 E CA -0.658 55.860 56.400 0.196 0.000 0.757 176 E CB 1.549 31.428 29.700 0.298 0.000 1.147 176 E HN 0.755 nan 8.360 nan 0.000 0.414 177 E N 4.039 124.298 120.200 0.100 0.000 1.936 177 E HA 0.124 4.474 4.350 0.001 0.000 0.267 177 E C -1.147 175.490 176.600 0.063 0.000 1.076 177 E CA -0.186 56.255 56.400 0.068 0.000 0.870 177 E CB 0.442 30.181 29.700 0.065 0.000 1.093 177 E HN 0.265 nan 8.360 nan 0.000 0.411 178 K N 0.918 121.349 120.400 0.052 0.000 2.559 178 K HA 0.495 4.815 4.320 0.001 0.000 0.249 178 K C -0.445 176.175 176.600 0.033 0.000 0.958 178 K CA -0.703 55.612 56.287 0.047 0.000 0.901 178 K CB 1.450 33.983 32.500 0.055 0.000 1.124 178 K HN 0.029 nan 8.250 nan 0.000 0.437 204 T N -0.510 114.054 114.554 0.016 0.000 3.143 204 T HA 0.452 4.802 4.350 0.001 0.000 0.312 204 T C -0.189 174.523 174.700 0.019 0.000 0.986 204 T CA -0.539 61.572 62.100 0.020 0.000 1.024 204 T CB 1.164 70.047 68.868 0.025 0.000 1.030 204 T HN 0.613 nan 8.240 nan 0.000 0.448 205 T N 2.062 116.626 114.554 0.017 0.000 2.794 205 T HA 0.505 4.855 4.350 0.001 0.000 0.296 205 T C 0.606 175.316 174.700 0.016 0.000 0.949 205 T CA -0.951 61.157 62.100 0.013 0.000 1.101 205 T CB 0.073 68.946 68.868 0.008 0.000 0.905 205 T HN 0.886 nan 8.240 nan 0.000 0.516 206 M N 2.430 122.037 119.600 0.012 0.000 2.069 206 M HA 0.575 5.056 4.480 0.001 0.000 0.349 206 M C -1.120 175.174 176.300 -0.010 0.000 1.194 206 M CA -0.938 54.369 55.300 0.012 0.000 1.081 206 M CB 0.566 33.176 32.600 0.016 0.000 1.500 206 M HN 0.238 nan 8.290 nan 0.000 0.438 207 V N 3.420 123.324 119.914 -0.016 0.000 2.509 207 V HA 0.320 4.440 4.120 0.001 0.000 0.284 207 V C 0.256 176.282 176.094 -0.113 0.000 1.047 207 V CA -0.569 61.700 62.300 -0.051 0.000 0.952 207 V CB 1.369 33.168 31.823 -0.040 0.000 0.988 207 V HN 0.861 nan 8.190 nan 0.000 0.469 208 K N 4.615 124.930 120.400 -0.143 0.000 2.234 208 K HA 0.494 4.814 4.320 0.001 0.000 0.282 208 K C -0.511 175.892 176.600 -0.329 0.000 1.039 208 K CA -0.454 55.694 56.287 -0.231 0.000 0.928 208 K CB 0.739 33.142 32.500 -0.161 0.000 1.039 208 K HN 0.678 nan 8.250 nan 0.000 0.470 209 K N 2.510 122.536 120.400 -0.623 0.000 2.433 209 K HA 0.385 4.706 4.320 0.001 0.000 0.252 209 K C -1.350 174.904 176.600 -0.577 0.000 1.015 209 K CA -1.010 54.890 56.287 -0.645 0.000 0.860 209 K CB 2.082 34.080 32.500 -0.836 0.000 1.359 209 K HN 0.378 nan 8.250 nan 0.000 0.452 210 K N 1.459 121.721 120.400 -0.229 0.000 2.565 210 K HA 0.377 4.698 4.320 0.001 0.000 0.249 210 K C -1.752 174.929 176.600 0.137 0.000 0.958 210 K CA -0.562 55.716 56.287 -0.015 0.000 0.806 210 K CB 1.723 34.205 32.500 -0.030 0.000 1.194 210 K HN 0.324 nan 8.250 nan 0.000 0.434 211 V N 3.418 123.502 119.914 0.283 0.000 2.769 211 V HA 0.509 4.630 4.120 0.001 0.000 0.312 211 V C -0.650 175.540 176.094 0.161 0.000 1.061 211 V CA -0.944 61.468 62.300 0.187 0.000 0.931 211 V CB 1.944 33.880 31.823 0.188 0.000 1.010 211 V HN 0.511 nan 8.190 nan 0.000 0.433 212 V N 4.066 123.982 119.914 0.004 0.000 2.409 212 V HA 0.532 4.653 4.120 0.001 0.000 0.291 212 V C -0.656 175.389 176.094 -0.081 0.000 1.020 212 V CA -0.402 61.935 62.300 0.062 0.000 0.848 212 V CB 1.318 33.170 31.823 0.049 0.000 0.990 212 V HN 0.636 nan 8.190 nan 0.000 0.430 213 F N 3.404 123.350 119.950 -0.006 0.000 2.408 213 F HA 0.709 5.236 4.527 0.001 0.000 0.325 213 F C 0.792 176.564 175.800 -0.046 0.000 1.082 213 F CA -0.520 57.446 58.000 -0.057 0.000 1.032 213 F CB 1.144 40.059 39.000 -0.141 0.000 1.259 213 F HN 0.677 nan 8.300 nan 0.000 0.503 214 C N -0.087 119.305 119.300 0.154 0.000 2.630 214 C HA 0.778 5.238 4.460 0.001 0.000 0.346 214 C C -2.763 172.281 174.990 0.091 0.000 1.245 214 C CA -2.782 56.282 59.018 0.077 0.000 1.804 214 C CB 1.515 29.296 27.740 0.069 0.000 2.279 214 C HN 0.493 nan 8.230 nan 0.000 0.498 215 P HA 0.087 nan 4.420 nan 0.000 0.268 215 P C 0.861 178.198 177.300 0.063 0.000 1.205 215 P CA 0.114 63.189 63.100 -0.042 0.000 0.771 215 P CB 0.635 32.257 31.700 -0.130 0.000 0.858 216 V N 3.896 123.817 119.914 0.010 0.000 2.568 216 V HA -0.263 3.857 4.120 0.001 0.000 0.253 216 V C 2.156 178.156 176.094 -0.157 0.000 1.072 216 V CA 1.986 64.124 62.300 -0.269 0.000 1.084 216 V CB -0.802 30.709 31.823 -0.521 0.000 0.676 216 V HN 0.597 nan 8.190 nan 0.000 0.469 217 K N -0.323 120.017 120.400 -0.100 0.000 2.097 217 K HA -0.220 4.100 4.320 0.001 0.000 0.206 217 K C 1.962 178.559 176.600 -0.006 0.000 1.049 217 K CA 2.095 58.349 56.287 -0.055 0.000 0.933 217 K CB -0.118 32.347 32.500 -0.058 0.000 0.717 217 K HN 0.650 nan 8.250 nan 0.000 0.442 218 E N -0.309 119.897 120.200 0.009 0.000 2.158 218 E HA -0.076 4.275 4.350 0.001 0.000 0.191 218 E C 1.879 178.535 176.600 0.093 0.000 0.982 218 E CA 0.699 57.119 56.400 0.033 0.000 0.823 218 E CB 0.035 29.747 29.700 0.020 0.000 0.766 218 E HN 0.396 nan 8.360 nan 0.000 0.468 219 A N 0.969 123.883 122.820 0.157 0.000 1.969 219 A HA -0.089 4.232 4.320 0.001 0.000 0.218 219 A C 2.017 179.852 177.584 0.418 0.000 1.169 219 A CA 0.899 53.145 52.037 0.349 0.000 0.635 219 A CB -0.315 18.959 19.000 0.458 0.000 0.810 219 A HN 0.138 nan 8.150 nan 0.000 0.445 220 L N -0.885 120.474 121.223 0.228 0.000 2.558 220 L HA 0.100 4.440 4.340 0.001 0.000 0.225 220 L C 0.112 177.080 176.870 0.162 0.000 1.128 220 L CA 0.305 55.256 54.840 0.185 0.000 0.868 220 L CB 0.040 42.128 42.059 0.047 0.000 1.006 220 L HN 0.353 nan 8.230 nan 0.000 0.454 221 E N 0.270 120.553 120.200 0.138 0.000 3.651 221 E HA 0.253 4.603 4.350 0.001 0.000 0.220 221 E C -0.980 175.645 176.600 0.041 0.000 1.222 221 E CA -0.243 56.216 56.400 0.099 0.000 1.114 221 E CB 1.520 31.250 29.700 0.048 0.000 1.278 221 E HN -0.081 nan 8.360 nan 0.000 0.412 222 V N 1.492 121.423 119.914 0.029 0.000 2.509 222 V HA 0.096 4.216 4.120 0.001 0.000 0.284 222 V C 0.085 175.898 176.094 -0.467 0.000 1.047 222 V CA -0.477 61.647 62.300 -0.292 0.000 0.952 222 V CB 1.488 32.963 31.823 -0.579 0.000 0.988 222 V HN 0.437 nan 8.190 nan 0.000 0.469 223 D N 3.617 123.759 120.400 -0.430 0.000 2.316 223 D HA 0.200 4.840 4.640 0.001 0.000 0.245 223 D C -0.018 176.033 176.300 -0.414 0.000 1.171 223 D CA -0.287 53.542 54.000 -0.284 0.000 0.856 223 D CB 0.797 41.518 40.800 -0.131 0.000 1.090 223 D HN 0.503 nan 8.370 nan 0.000 0.476 224 W N 2.572 123.903 121.300 0.050 0.000 3.400 224 W HA 0.170 4.830 4.660 0.000 0.000 0.347 224 W C 1.783 178.313 176.519 0.019 0.000 1.218 224 W CA -0.363 57.006 57.345 0.041 0.000 1.837 224 W CB 0.115 29.612 29.460 0.061 0.000 1.067 224 W HN 0.302 nan 8.180 nan 0.000 0.701 225 S N -0.666 115.108 115.700 0.124 0.000 2.425 225 S HA -0.063 4.407 4.470 0.001 0.000 0.225 225 S C 1.249 175.879 174.600 0.050 0.000 1.024 225 S CA 0.183 58.433 58.200 0.083 0.000 0.951 225 S CB -0.228 63.003 63.200 0.051 0.000 0.796 225 S HN 0.139 nan 8.310 nan 0.000 0.498 226 S N 1.323 117.033 115.700 0.017 0.000 2.563 226 S HA -0.006 4.464 4.470 0.001 0.000 0.284 226 S C 1.233 175.846 174.600 0.022 0.000 1.331 226 S CA -0.214 57.986 58.200 0.001 0.000 1.047 226 S CB 0.833 64.011 63.200 -0.037 0.000 0.859 226 S HN 0.348 nan 8.310 nan 0.000 0.514 227 E N 3.265 123.475 120.200 0.016 0.000 2.077 227 E HA -0.139 4.212 4.350 0.001 0.000 0.193 227 E C 1.926 178.542 176.600 0.026 0.000 0.989 227 E CA 1.870 58.284 56.400 0.024 0.000 0.800 227 E CB -0.213 29.496 29.700 0.015 0.000 0.746 227 E HN 0.741 nan 8.360 nan 0.000 0.452 228 K N -0.553 119.854 120.400 0.011 0.000 2.147 228 K HA -0.097 4.223 4.320 0.001 0.000 0.205 228 K C 1.897 178.509 176.600 0.020 0.000 1.049 228 K CA 1.213 57.505 56.287 0.008 0.000 0.936 228 K CB -0.201 32.292 32.500 -0.011 0.000 0.722 228 K HN 0.185 nan 8.250 nan 0.000 0.446 229 A N 1.205 124.033 122.820 0.014 0.000 1.970 229 A HA -0.084 4.236 4.320 0.001 0.000 0.216 229 A C 1.738 179.448 177.584 0.209 0.000 1.170 229 A CA 1.130 53.193 52.037 0.044 0.000 0.645 229 A CB -0.175 18.776 19.000 -0.081 0.000 0.816 229 A HN 0.281 nan 8.150 nan 0.000 0.447 230 K N -0.024 120.469 120.400 0.154 0.000 2.147 230 K HA -0.009 4.311 4.320 0.001 0.000 0.205 230 K C 2.100 178.767 176.600 0.112 0.000 1.049 230 K CA 1.042 57.418 56.287 0.148 0.000 0.936 230 K CB -0.224 32.330 32.500 0.090 0.000 0.722 230 K HN 0.434 nan 8.250 nan 0.000 0.446 231 A N 1.215 124.088 122.820 0.089 0.000 1.930 231 A HA 0.078 4.398 4.320 0.001 0.000 0.215 231 A C 2.293 179.925 177.584 0.080 0.000 1.176 231 A CA 1.280 53.356 52.037 0.065 0.000 0.632 231 A CB -0.348 18.679 19.000 0.044 0.000 0.819 231 A HN 0.277 nan 8.150 nan 0.000 0.445 232 A N -0.454 122.435 122.820 0.114 0.000 1.970 232 A HA 0.099 4.420 4.320 0.001 0.000 0.216 232 A C 2.019 179.715 177.584 0.185 0.000 1.170 232 A CA 1.367 53.482 52.037 0.131 0.000 0.645 232 A CB -0.539 18.535 19.000 0.124 0.000 0.816 232 A HN 0.591 nan 8.150 nan 0.000 0.447 233 L N 1.083 122.467 121.223 0.268 0.000 2.043 233 L HA -0.215 4.125 4.340 0.001 0.000 0.212 233 L C 2.323 179.214 176.870 0.036 0.000 1.075 233 L CA 2.673 57.617 54.840 0.173 0.000 0.752 233 L CB -0.478 41.651 42.059 0.117 0.000 0.891 233 L HN 0.553 nan 8.230 nan 0.000 0.432 234 K N -1.004 119.416 120.400 0.033 0.000 2.555 234 K HA -0.085 4.235 4.320 0.001 0.000 0.193 234 K C 1.371 177.974 176.600 0.006 0.000 1.032 234 K CA 0.904 57.191 56.287 -0.001 0.000 1.004 234 K CB -0.203 32.297 32.500 -0.001 0.000 0.804 234 K HN 0.412 nan 8.250 nan 0.000 0.496 235 R N 0.794 121.309 120.500 0.026 0.000 2.476 235 R HA 0.126 4.466 4.340 0.001 0.000 0.276 235 R C -0.222 176.088 176.300 0.016 0.000 0.941 235 R CA -0.052 56.062 56.100 0.022 0.000 1.088 235 R CB 0.980 31.300 30.300 0.033 0.000 1.216 235 R HN 0.018 nan 8.270 nan 0.000 0.533 236 T N 1.183 115.744 114.554 0.012 0.000 2.817 236 T HA 0.063 4.413 4.350 0.001 0.000 0.293 236 T C 0.196 174.854 174.700 -0.071 0.000 0.964 236 T CA 0.064 62.146 62.100 -0.031 0.000 1.085 236 T CB 1.921 70.766 68.868 -0.038 0.000 0.921 236 T HN -0.066 nan 8.240 nan 0.000 0.502 237 T N 1.645 116.119 114.554 -0.132 0.000 2.930 237 T HA 0.060 4.410 4.350 0.001 0.000 0.306 237 T C 1.661 176.233 174.700 -0.214 0.000 1.045 237 T CA -0.107 61.895 62.100 -0.164 0.000 1.134 237 T CB 0.262 69.012 68.868 -0.197 0.000 0.961 237 T HN 0.686 nan 8.240 nan 0.000 0.545 238 S N 2.746 118.375 115.700 -0.118 0.000 2.507 238 S HA -0.085 4.385 4.470 0.001 0.000 0.235 238 S C 1.304 175.775 174.600 -0.214 0.000 0.988 238 S CA 0.930 59.105 58.200 -0.042 0.000 0.944 238 S CB -0.289 62.873 63.200 -0.064 0.000 0.762 238 S HN 0.795 nan 8.310 nan 0.000 0.526 239 D N 0.678 120.855 120.400 -0.372 0.000 2.218 239 D HA -0.069 4.572 4.640 0.001 0.000 0.204 239 D C 1.321 177.154 176.300 -0.778 0.000 0.976 239 D CA 0.880 54.590 54.000 -0.485 0.000 0.853 239 D CB -0.421 40.163 40.800 -0.361 0.000 0.939 239 D HN 0.637 nan 8.370 nan 0.000 0.481 240 Y N 0.012 119.577 120.300 -1.224 0.000 2.181 240 Y HA -0.196 4.355 4.550 0.001 0.000 0.288 240 Y C 1.632 177.005 175.900 -0.878 0.000 1.146 240 Y CA 1.490 58.855 58.100 -1.225 0.000 1.164 240 Y CB -0.468 37.228 38.460 -1.273 0.000 0.982 240 Y HN -0.064 nan 8.280 nan 0.000 0.515 241 F N -1.071 118.610 119.950 -0.447 0.000 2.456 241 F HA -0.072 4.455 4.527 0.001 0.000 0.298 241 F C 2.040 177.540 175.800 -0.499 0.000 1.104 241 F CA 0.601 58.326 58.000 -0.458 0.000 1.435 241 F CB -0.472 38.311 39.000 -0.361 0.000 1.078 241 F HN 0.151 nan 8.300 nan 0.000 0.546 242 L N -0.004 120.980 121.223 -0.397 0.000 2.156 242 L HA -0.088 4.252 4.340 0.001 0.000 0.208 242 L C 2.057 178.643 176.870 -0.473 0.000 1.095 242 L CA 1.325 55.871 54.840 -0.489 0.000 0.770 242 L CB -0.679 41.082 42.059 -0.496 0.000 0.914 242 L HN 0.169 nan 8.230 nan 0.000 0.439 243 L N -0.642 120.293 121.223 -0.480 0.000 2.056 243 L HA -0.155 4.185 4.340 0.001 0.000 0.207 243 L C 2.412 179.007 176.870 -0.458 0.000 1.078 243 L CA 1.666 56.211 54.840 -0.493 0.000 0.749 243 L CB -0.896 40.872 42.059 -0.484 0.000 0.901 243 L HN 0.333 nan 8.230 nan 0.000 0.433 244 Q N -0.453 119.061 119.800 -0.478 0.000 2.096 244 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 244 Q C 2.379 178.250 176.000 -0.216 0.000 0.982 244 Q CA 1.930 57.532 55.803 -0.335 0.000 0.850 244 Q CB -0.829 27.729 28.738 -0.300 0.000 0.901 244 Q HN 0.492 nan 8.270 nan 0.000 0.422 245 V N 1.266 121.039 119.914 -0.235 0.000 2.295 245 V HA -0.245 3.876 4.120 0.001 0.000 0.246 245 V C 2.452 178.481 176.094 -0.108 0.000 1.049 245 V CA 1.476 63.684 62.300 -0.153 0.000 1.024 245 V CB -0.593 31.100 31.823 -0.217 0.000 0.648 245 V HN 0.248 nan 8.190 nan 0.000 0.447 246 L N -0.991 120.079 121.223 -0.255 0.000 2.093 246 L HA -0.146 4.194 4.340 0.001 0.000 0.208 246 L C 2.374 179.198 176.870 -0.076 0.000 1.085 246 L CA 1.240 55.909 54.840 -0.285 0.000 0.755 246 L CB -0.465 41.070 42.059 -0.874 0.000 0.904 246 L HN 0.291 nan 8.230 nan 0.000 0.435 247 L N -0.078 121.080 121.223 -0.108 0.000 2.046 247 L HA -0.223 4.117 4.340 0.001 0.000 0.208 247 L C 2.685 179.590 176.870 0.057 0.000 1.077 247 L CA 1.145 55.992 54.840 0.012 0.000 0.747 247 L CB -0.346 41.686 42.059 -0.045 0.000 0.896 247 L HN 0.208 nan 8.230 nan 0.000 0.432 248 K N 0.282 120.699 120.400 0.027 0.000 2.148 248 K HA -0.220 4.100 4.320 0.001 0.000 0.204 248 K C 1.907 178.558 176.600 0.085 0.000 1.050 248 K CA 1.443 57.754 56.287 0.040 0.000 0.942 248 K CB -0.473 32.036 32.500 0.016 0.000 0.724 248 K HN 0.187 nan 8.250 nan 0.000 0.446 249 F N 0.842 120.782 119.950 -0.015 0.000 2.206 249 F HA -0.007 4.520 4.527 0.000 0.000 0.298 249 F C 2.175 177.996 175.800 0.034 0.000 1.090 249 F CA 1.261 59.265 58.000 0.007 0.000 1.323 249 F CB -0.041 38.958 39.000 -0.002 0.000 1.028 249 F HN -0.005 nan 8.300 nan 0.000 0.492 250 R N -0.518 120.178 120.500 0.326 0.000 2.235 250 R HA -0.078 4.262 4.340 0.001 0.000 0.213 250 R C 1.435 177.797 176.300 0.103 0.000 1.059 250 R CA 1.673 57.926 56.100 0.255 0.000 0.997 250 R CB -0.258 30.210 30.300 0.281 0.000 0.884 250 R HN 0.251 nan 8.270 nan 0.000 0.462 251 T N 0.168 114.754 114.554 0.052 0.000 2.953 251 T HA -0.001 4.349 4.350 0.001 0.000 0.247 251 T C 0.777 175.457 174.700 -0.034 0.000 1.029 251 T CA 0.915 63.025 62.100 0.017 0.000 1.144 251 T CB -0.015 68.865 68.868 0.020 0.000 0.870 251 T HN 0.232 nan 8.240 nan 0.000 0.446 252 D N 1.121 121.470 120.400 -0.086 0.000 2.219 252 D HA 0.034 4.675 4.640 0.001 0.000 0.205 252 D C 0.651 176.846 176.300 -0.176 0.000 0.970 252 D CA 1.094 55.016 54.000 -0.129 0.000 0.851 252 D CB 0.185 40.887 40.800 -0.164 0.000 0.943 252 D HN 0.257 nan 8.370 nan 0.000 0.488 253 K N -0.251 120.005 120.400 -0.240 0.000 2.397 253 K HA 0.422 4.743 4.320 0.001 0.000 0.253 253 K C 0.616 177.176 176.600 -0.067 0.000 0.932 253 K CA -0.513 55.643 56.287 -0.217 0.000 0.795 253 K CB 2.202 34.422 32.500 -0.466 0.000 1.159 253 K HN -0.096 nan 8.250 nan 0.000 0.424 254 G N 2.764 111.558 108.800 -0.010 0.000 3.094 254 G HA2 -0.128 3.832 3.960 0.001 0.000 0.208 254 G HA3 -0.128 3.832 3.960 0.001 0.000 0.208 254 G C 0.454 175.405 174.900 0.086 0.000 1.189 254 G CA 0.275 45.401 45.100 0.044 0.000 0.856 254 G HN 0.585 nan 8.290 nan 0.000 0.510 255 R N -1.140 119.428 120.500 0.114 0.000 2.855 255 R HA 0.569 4.909 4.340 0.001 0.000 0.266 255 R C -1.658 174.862 176.300 0.366 0.000 1.034 255 R CA -0.993 55.221 56.100 0.190 0.000 0.944 255 R CB 1.206 31.608 30.300 0.170 0.000 1.219 255 R HN -0.143 nan 8.270 nan 0.000 0.474 256 D N 0.873 121.463 120.400 0.317 0.000 2.332 256 D HA 0.350 4.990 4.640 0.001 0.000 0.252 256 D C -2.317 174.080 176.300 0.161 0.000 1.050 256 D CA -1.648 52.533 54.000 0.302 0.000 0.970 256 D CB 1.263 42.164 40.800 0.168 0.000 1.141 256 D HN 0.284 nan 8.370 nan 0.000 0.485 257 P HA -0.001 nan 4.420 nan 0.000 0.264 257 P C -0.618 176.656 177.300 -0.044 0.000 1.183 257 P CA 0.352 63.129 63.100 -0.538 0.000 0.763 257 P CB 0.546 31.387 31.700 -1.431 0.000 0.807 258 S N 1.671 117.568 115.700 0.329 0.000 2.532 258 S HA 0.288 4.759 4.470 0.001 0.000 0.301 258 S C 1.341 176.244 174.600 0.506 0.000 1.083 258 S CA -0.414 58.016 58.200 0.383 0.000 1.025 258 S CB 1.142 64.487 63.200 0.243 0.000 1.056 258 S HN 0.282 nan 8.310 nan 0.000 0.494 259 S N 2.102 118.001 115.700 0.331 0.000 2.423 259 S HA -0.080 4.390 4.470 0.001 0.000 0.231 259 S C 1.036 175.688 174.600 0.087 0.000 1.014 259 S CA 1.506 59.776 58.200 0.116 0.000 0.965 259 S CB -0.510 62.711 63.200 0.033 0.000 0.785 259 S HN 0.786 nan 8.310 nan 0.000 0.495 260 D N 0.804 121.276 120.400 0.120 0.000 2.178 260 D HA -0.039 4.601 4.640 0.001 0.000 0.202 260 D C 1.452 177.819 176.300 0.112 0.000 0.974 260 D CA 1.524 55.579 54.000 0.092 0.000 0.841 260 D CB -0.393 40.459 40.800 0.086 0.000 0.953 260 D HN 0.614 nan 8.370 nan 0.000 0.478 261 T N -1.984 112.670 114.554 0.167 0.000 3.269 261 T HA 0.078 4.428 4.350 0.001 0.000 0.269 261 T C 1.275 176.089 174.700 0.191 0.000 0.993 261 T CA -0.676 61.523 62.100 0.165 0.000 0.909 261 T CB -0.318 68.658 68.868 0.179 0.000 1.115 261 T HN -0.039 nan 8.240 nan 0.000 0.543 262 Y N 3.108 123.403 120.300 -0.009 0.000 2.014 262 Y HA -0.279 4.271 4.550 0.000 0.000 0.272 262 Y C 2.067 177.911 175.900 -0.093 0.000 1.164 262 Y CA 2.133 60.107 58.100 -0.210 0.000 1.114 262 Y CB -0.386 37.818 38.460 -0.427 0.000 0.961 262 Y HN 0.369 nan 8.280 nan 0.000 0.489 263 E N -0.175 119.934 120.200 -0.151 0.000 2.114 263 E HA -0.281 4.069 4.350 0.001 0.000 0.199 263 E C 2.002 178.512 176.600 -0.150 0.000 1.008 263 E CA 1.878 58.155 56.400 -0.205 0.000 0.810 263 E CB -0.280 29.398 29.700 -0.035 0.000 0.739 263 E HN 0.696 nan 8.360 nan 0.000 0.456 264 E N 0.723 120.902 120.200 -0.035 0.000 2.046 264 E HA -0.152 4.199 4.350 0.001 0.000 0.190 264 E C 1.841 178.486 176.600 0.074 0.000 0.982 264 E CA 1.085 57.500 56.400 0.024 0.000 0.800 264 E CB 0.016 29.754 29.700 0.064 0.000 0.756 264 E HN 0.193 nan 8.360 nan 0.000 0.449 265 D N 0.480 120.971 120.400 0.151 0.000 2.144 265 D HA -0.084 4.557 4.640 0.001 0.000 0.199 265 D C 2.059 178.451 176.300 0.153 0.000 0.984 265 D CA 0.874 55.046 54.000 0.286 0.000 0.834 265 D CB -0.237 40.804 40.800 0.401 0.000 0.955 265 D HN -0.031 nan 8.370 nan 0.000 0.465 266 S N 0.627 116.306 115.700 -0.034 0.000 2.370 266 S HA -0.203 4.267 4.470 0.001 0.000 0.226 266 S C 1.851 176.379 174.600 -0.120 0.000 1.033 266 S CA 1.316 59.402 58.200 -0.189 0.000 1.011 266 S CB -0.138 62.733 63.200 -0.548 0.000 0.852 266 S HN 0.247 nan 8.310 nan 0.000 0.457 267 E N 1.422 121.572 120.200 -0.084 0.000 2.038 267 E HA -0.160 4.191 4.350 0.001 0.000 0.195 267 E C 1.942 178.556 176.600 0.023 0.000 1.000 267 E CA 1.041 57.419 56.400 -0.037 0.000 0.803 267 E CB -0.520 29.166 29.700 -0.024 0.000 0.750 267 E HN 0.346 nan 8.360 nan 0.000 0.448 268 L N 0.152 121.426 121.223 0.084 0.000 2.017 268 L HA -0.072 4.269 4.340 0.001 0.000 0.208 268 L C 2.236 179.213 176.870 0.178 0.000 1.073 268 L CA 1.619 56.541 54.840 0.136 0.000 0.745 268 L CB -0.614 41.569 42.059 0.206 0.000 0.894 268 L HN 0.297 nan 8.230 nan 0.000 0.432 269 L N -1.125 120.217 121.223 0.198 0.000 2.043 269 L HA -0.291 4.049 4.340 0.001 0.000 0.212 269 L C 2.555 179.564 176.870 0.232 0.000 1.075 269 L CA 1.549 56.513 54.840 0.206 0.000 0.752 269 L CB -0.617 41.479 42.059 0.061 0.000 0.891 269 L HN 0.333 nan 8.230 nan 0.000 0.432 270 L N -0.934 120.353 121.223 0.107 0.000 2.083 270 L HA -0.228 4.112 4.340 0.001 0.000 0.209 270 L C 2.671 179.604 176.870 0.106 0.000 1.083 270 L CA 0.932 55.843 54.840 0.118 0.000 0.752 270 L CB -0.375 41.691 42.059 0.012 0.000 0.899 270 L HN 0.298 nan 8.230 nan 0.000 0.433 271 Q N 0.631 120.477 119.800 0.077 0.000 2.079 271 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 271 Q C 2.049 178.084 176.000 0.058 0.000 0.974 271 Q CA 1.661 57.497 55.803 0.054 0.000 0.840 271 Q CB -0.187 28.575 28.738 0.040 0.000 0.898 271 Q HN 0.473 nan 8.270 nan 0.000 0.430 272 I N 0.029 120.652 120.570 0.088 0.000 2.315 272 I HA -0.252 3.919 4.170 0.001 0.000 0.248 272 I C 2.553 178.698 176.117 0.045 0.000 1.117 272 I CA 1.108 62.452 61.300 0.073 0.000 1.404 272 I CB -0.378 37.693 38.000 0.118 0.000 1.071 272 I HN 0.251 nan 8.210 nan 0.000 0.419 273 R N 1.366 121.909 120.500 0.073 0.000 2.073 273 R HA -0.186 4.154 4.340 0.001 0.000 0.234 273 R C 2.025 178.311 176.300 -0.022 0.000 1.134 273 R CA 1.743 57.846 56.100 0.006 0.000 0.952 273 R CB -0.224 30.123 30.300 0.079 0.000 0.850 273 R HN 0.398 nan 8.270 nan 0.000 0.433 274 N N 0.903 119.607 118.700 0.007 0.000 2.120 274 N HA -0.148 4.592 4.740 0.001 0.000 0.188 274 N C 1.224 176.721 175.510 -0.021 0.000 1.024 274 N CA 1.459 54.500 53.050 -0.014 0.000 0.852 274 N CB -0.305 38.183 38.487 0.001 0.000 1.003 274 N HN 0.331 nan 8.380 nan 0.000 0.424 275 D N 0.744 121.140 120.400 -0.007 0.000 2.084 275 D HA -0.067 4.573 4.640 0.001 0.000 0.196 275 D C 2.218 178.510 176.300 -0.013 0.000 0.985 275 D CA 0.642 54.638 54.000 -0.007 0.000 0.826 275 D CB -0.376 40.426 40.800 0.002 0.000 0.978 275 D HN -0.005 nan 8.370 nan 0.000 0.456 276 V N 1.515 121.419 119.914 -0.017 0.000 2.261 276 V HA -0.219 3.901 4.120 0.001 0.000 0.246 276 V C 2.757 178.833 176.094 -0.029 0.000 1.047 276 V CA 1.255 63.546 62.300 -0.016 0.000 1.015 276 V CB -0.625 31.182 31.823 -0.028 0.000 0.642 276 V HN 0.173 nan 8.190 nan 0.000 0.446 277 L N -0.238 120.937 121.223 -0.081 0.000 2.083 277 L HA -0.196 4.145 4.340 0.001 0.000 0.209 277 L C 2.470 179.270 176.870 -0.117 0.000 1.083 277 L CA 1.700 56.447 54.840 -0.156 0.000 0.752 277 L CB -0.649 41.269 42.059 -0.236 0.000 0.899 277 L HN 0.429 nan 8.230 nan 0.000 0.433 278 D N -0.236 120.120 120.400 -0.074 0.000 2.117 278 D HA -0.146 4.495 4.640 0.001 0.000 0.198 278 D C 2.186 178.472 176.300 -0.022 0.000 0.982 278 D CA 1.625 55.595 54.000 -0.051 0.000 0.828 278 D CB 0.231 41.010 40.800 -0.035 0.000 0.967 278 D HN 0.314 nan 8.370 nan 0.000 0.464 279 S N -0.454 115.243 115.700 -0.005 0.000 2.595 279 S HA -0.013 4.458 4.470 0.001 0.000 0.235 279 S C 1.810 176.441 174.600 0.051 0.000 0.974 279 S CA 0.261 58.473 58.200 0.021 0.000 0.942 279 S CB -0.169 63.045 63.200 0.024 0.000 0.766 279 S HN 0.271 nan 8.310 nan 0.000 0.536 280 L N 0.039 121.290 121.223 0.048 0.000 2.766 280 L HA 0.405 4.745 4.340 0.001 0.000 0.242 280 L C 1.642 178.561 176.870 0.082 0.000 1.136 280 L CA 0.270 55.183 54.840 0.121 0.000 0.933 280 L CB 0.058 42.210 42.059 0.156 0.000 1.241 280 L HN 0.512 nan 8.230 nan 0.000 0.522 281 G N 1.341 110.147 108.800 0.009 0.000 2.136 281 G HA2 -0.265 3.695 3.960 0.001 0.000 0.242 281 G HA3 -0.265 3.695 3.960 0.001 0.000 0.242 281 G C 0.093 174.949 174.900 -0.073 0.000 0.989 281 G CA 0.013 45.108 45.100 -0.009 0.000 0.682 281 G HN 0.280 nan 8.290 nan 0.000 0.522 282 I N 0.884 121.359 120.570 -0.158 0.000 2.460 282 I HA 0.456 4.626 4.170 0.001 0.000 0.298 282 I C 0.983 176.954 176.117 -0.243 0.000 0.989 282 I CA -0.817 60.318 61.300 -0.275 0.000 1.173 282 I CB 1.889 39.562 38.000 -0.545 0.000 1.338 282 I HN 0.130 nan 8.210 nan 0.000 0.456 283 S N 7.006 122.575 115.700 -0.219 0.000 2.546 283 S HA 0.118 4.589 4.470 0.001 0.000 0.290 283 S C -1.093 173.390 174.600 -0.196 0.000 1.290 283 S CA -0.992 57.106 58.200 -0.170 0.000 1.069 283 S CB 0.633 63.750 63.200 -0.139 0.000 0.846 283 S HN 0.479 nan 8.310 nan 0.000 0.495 284 P HA -0.068 nan 4.420 nan 0.000 0.222 284 P C 0.549 177.782 177.300 -0.111 0.000 1.147 284 P CA 0.773 63.796 63.100 -0.128 0.000 0.790 284 P CB 0.092 31.748 31.700 -0.073 0.000 0.780 285 D N -0.150 120.190 120.400 -0.100 0.000 2.264 285 D HA -0.099 4.541 4.640 0.001 0.000 0.208 285 D C 1.875 178.115 176.300 -0.099 0.000 0.966 285 D CA 0.433 54.389 54.000 -0.074 0.000 0.864 285 D CB -0.723 40.039 40.800 -0.063 0.000 0.933 285 D HN 0.078 nan 8.370 nan 0.000 0.499 286 L N -0.072 121.051 121.223 -0.167 0.000 2.270 286 L HA -0.102 4.238 4.340 0.001 0.000 0.217 286 L C 0.374 177.142 176.870 -0.171 0.000 1.107 286 L CA 1.206 55.922 54.840 -0.207 0.000 0.772 286 L CB -0.024 41.819 42.059 -0.361 0.000 0.902 286 L HN -0.065 nan 8.230 nan 0.000 0.439 287 L N 1.875 123.007 121.223 -0.152 0.000 2.345 287 L HA 0.499 4.840 4.340 0.001 0.000 0.274 287 L C -2.288 174.602 176.870 0.032 0.000 0.999 287 L CA -2.043 52.718 54.840 -0.132 0.000 0.849 287 L CB 1.017 42.884 42.059 -0.320 0.000 1.220 287 L HN -0.097 nan 8.230 nan 0.000 0.422 288 P HA -0.008 nan 4.420 nan 0.000 0.264 288 P C 0.099 177.564 177.300 0.274 0.000 1.183 288 P CA 0.129 63.316 63.100 0.145 0.000 0.763 288 P CB 0.675 32.448 31.700 0.122 0.000 0.807 289 E N 1.308 121.606 120.200 0.164 0.000 2.333 289 E HA -0.233 4.117 4.350 0.001 0.000 0.200 289 E C 1.104 177.690 176.600 -0.023 0.000 1.010 289 E CA 1.009 57.464 56.400 0.091 0.000 0.841 289 E CB -0.214 29.499 29.700 0.021 0.000 0.757 289 E HN 0.525 nan 8.360 nan 0.000 0.508 290 D N 0.492 120.934 120.400 0.069 0.000 2.348 290 D HA -0.130 4.510 4.640 0.001 0.000 0.216 290 D C 1.588 177.941 176.300 0.089 0.000 0.970 290 D CA 0.285 54.319 54.000 0.056 0.000 0.889 290 D CB -0.095 40.798 40.800 0.154 0.000 0.912 290 D HN 0.289 nan 8.370 nan 0.000 0.524 291 F N 0.075 120.100 119.950 0.126 0.000 2.250 291 F HA -0.187 4.340 4.527 0.001 0.000 0.301 291 F C 1.945 177.834 175.800 0.148 0.000 1.077 291 F CA 1.209 59.310 58.000 0.170 0.000 1.348 291 F CB -1.285 37.745 39.000 0.050 0.000 1.040 291 F HN -0.059 nan 8.300 nan 0.000 0.509 292 V N -0.418 119.027 119.914 -0.781 0.000 2.720 292 V HA -0.177 3.944 4.120 0.001 0.000 0.256 292 V C 2.285 178.432 176.094 0.088 0.000 1.082 292 V CA 1.792 63.828 62.300 -0.441 0.000 1.101 292 V CB -1.156 30.357 31.823 -0.516 0.000 0.693 292 V HN 0.437 nan 8.190 nan 0.000 0.479 293 R N -0.891 119.536 120.500 -0.122 0.000 2.236 293 R HA 0.102 4.442 4.340 0.001 0.000 0.208 293 R C 1.438 177.583 176.300 -0.258 0.000 1.036 293 R CA 1.413 57.354 56.100 -0.265 0.000 1.001 293 R CB -0.176 29.713 30.300 -0.684 0.000 0.896 293 R HN 0.702 nan 8.270 nan 0.000 0.464 294 Y N -1.365 119.147 120.300 0.353 0.000 2.531 294 Y HA 0.141 4.692 4.550 0.001 0.000 0.249 294 Y C 0.906 177.141 175.900 0.557 0.000 1.168 294 Y CA -0.810 57.572 58.100 0.471 0.000 1.226 294 Y CB 0.616 39.304 38.460 0.380 0.000 1.177 294 Y HN 0.111 nan 8.280 nan 0.000 0.527 295 C N -1.275 118.362 119.300 0.561 0.000 2.624 295 C HA 0.576 5.036 4.460 0.001 0.000 0.263 295 C C -0.509 174.624 174.990 0.239 0.000 1.587 295 C CA -1.069 58.202 59.018 0.423 0.000 1.718 295 C CB -2.240 25.659 27.740 0.264 0.000 3.050 295 C HN 0.162 nan 8.230 nan 0.000 0.517 296 F N 1.990 122.078 119.950 0.230 0.000 2.495 296 F HA 0.688 5.215 4.527 0.000 0.000 0.327 296 F C 0.920 176.779 175.800 0.097 0.000 1.103 296 F CA 0.766 58.856 58.000 0.150 0.000 0.949 296 F CB 1.901 40.980 39.000 0.132 0.000 1.142 296 F HN 0.576 nan 8.300 nan 0.000 0.457 297 S N 1.115 116.945 115.700 0.216 0.000 3.795 297 S HA -0.190 4.281 4.470 0.001 0.000 0.639 297 S C -1.174 173.453 174.600 0.046 0.000 2.014 297 S CA -0.417 57.854 58.200 0.119 0.000 2.183 297 S CB -0.466 62.806 63.200 0.119 0.000 0.328 297 S HN 0.685 nan 8.310 nan 0.000 1.794 298 E N 0.581 120.789 120.200 0.014 0.000 2.185 298 E HA 0.480 4.830 4.350 0.001 0.000 0.261 298 E C -0.861 175.733 176.600 -0.009 0.000 0.879 298 E CA -0.295 56.099 56.400 -0.011 0.000 0.756 298 E CB 1.210 30.894 29.700 -0.027 0.000 1.152 298 E HN 0.401 nan 8.360 nan 0.000 0.416 299 M N 1.870 121.457 119.600 -0.023 0.000 2.209 299 M HA 0.299 4.780 4.480 0.001 0.000 0.355 299 M C 1.144 177.442 176.300 -0.003 0.000 1.171 299 M CA -0.334 54.940 55.300 -0.045 0.000 1.069 299 M CB 1.513 34.028 32.600 -0.141 0.000 1.622 299 M HN 0.689 nan 8.290 nan 0.000 0.459 300 A N 4.772 127.596 122.820 0.006 0.000 1.917 300 A HA -0.080 4.240 4.320 0.001 0.000 0.219 300 A C -0.587 177.011 177.584 0.024 0.000 1.182 300 A CA 1.725 53.776 52.037 0.024 0.000 0.633 300 A CB -1.720 17.296 19.000 0.026 0.000 0.819 300 A HN 0.681 nan 8.150 nan 0.000 0.448 301 P HA -0.082 nan 4.420 nan 0.000 0.217 301 P C 1.507 178.843 177.300 0.060 0.000 1.150 301 P CA 1.313 64.440 63.100 0.044 0.000 0.832 301 P CB -0.125 31.619 31.700 0.073 0.000 0.787 302 V N -0.934 119.037 119.914 0.095 0.000 2.453 302 V HA -0.226 3.895 4.120 0.001 0.000 0.247 302 V C 2.457 178.589 176.094 0.063 0.000 1.048 302 V CA 1.689 64.080 62.300 0.152 0.000 1.049 302 V CB -1.579 30.381 31.823 0.228 0.000 0.672 302 V HN 0.195 nan 8.190 nan 0.000 0.457 303 C N 0.637 119.962 119.300 0.042 0.000 2.425 303 C HA -0.033 4.428 4.460 0.001 0.000 0.277 303 C C 3.119 178.108 174.990 -0.001 0.000 1.280 303 C CA 0.748 59.780 59.018 0.022 0.000 1.744 303 C CB -1.324 26.434 27.740 0.030 0.000 1.989 303 C HN 0.622 nan 8.230 nan 0.000 0.491 304 A N 0.286 123.100 122.820 -0.009 0.000 1.898 304 A HA -0.061 4.260 4.320 0.001 0.000 0.216 304 A C 2.274 179.809 177.584 -0.081 0.000 1.181 304 A CA 2.069 54.085 52.037 -0.035 0.000 0.620 304 A CB -0.648 18.330 19.000 -0.036 0.000 0.819 304 A HN 0.356 nan 8.150 nan 0.000 0.442 305 V N -0.490 119.343 119.914 -0.134 0.000 2.229 305 V HA -0.210 3.910 4.120 0.001 0.000 0.243 305 V C 2.551 178.527 176.094 -0.197 0.000 1.042 305 V CA 1.998 64.142 62.300 -0.259 0.000 1.000 305 V CB -0.915 30.527 31.823 -0.634 0.000 0.637 305 V HN 0.338 nan 8.190 nan 0.000 0.446 306 V N 1.028 120.868 119.914 -0.124 0.000 2.469 306 V HA -0.196 3.925 4.120 0.001 0.000 0.251 306 V C 2.542 178.607 176.094 -0.048 0.000 1.064 306 V CA 2.130 64.439 62.300 0.015 0.000 1.066 306 V CB -1.366 30.518 31.823 0.103 0.000 0.667 306 V HN 0.650 nan 8.190 nan 0.000 0.461 307 G N -0.294 108.469 108.800 -0.061 0.000 2.448 307 G HA2 -0.055 3.906 3.960 0.001 0.000 0.218 307 G HA3 -0.055 3.906 3.960 0.001 0.000 0.218 307 G C 1.546 176.387 174.900 -0.097 0.000 1.135 307 G CA 0.783 45.841 45.100 -0.071 0.000 0.784 307 G HN 0.577 nan 8.290 nan 0.000 0.543 308 G N 1.022 109.758 108.800 -0.106 0.000 2.396 308 G HA2 -0.060 3.901 3.960 0.001 0.000 0.214 308 G HA3 -0.060 3.901 3.960 0.001 0.000 0.214 308 G C 1.620 176.426 174.900 -0.157 0.000 1.166 308 G CA 0.660 45.692 45.100 -0.113 0.000 0.793 308 G HN 0.277 nan 8.290 nan 0.000 0.533 309 I N 0.616 121.058 120.570 -0.213 0.000 2.202 309 I HA -0.032 4.139 4.170 0.001 0.000 0.242 309 I C 2.599 178.558 176.117 -0.264 0.000 1.091 309 I CA 0.597 61.709 61.300 -0.313 0.000 1.368 309 I CB -1.169 36.440 38.000 -0.652 0.000 1.058 309 I HN 0.111 nan 8.210 nan 0.000 0.410 310 L N 1.718 122.815 121.223 -0.209 0.000 2.012 310 L HA -0.113 4.228 4.340 0.001 0.000 0.210 310 L C 2.557 179.242 176.870 -0.308 0.000 1.073 310 L CA 2.242 56.953 54.840 -0.214 0.000 0.748 310 L CB -1.104 40.853 42.059 -0.169 0.000 0.891 310 L HN 0.204 nan 8.230 nan 0.000 0.431 311 A N -1.391 121.277 122.820 -0.253 0.000 1.969 311 A HA -0.259 4.062 4.320 0.001 0.000 0.218 311 A C 2.301 179.726 177.584 -0.266 0.000 1.169 311 A CA 1.656 53.534 52.037 -0.265 0.000 0.635 311 A CB -0.593 18.307 19.000 -0.167 0.000 0.810 311 A HN 0.646 nan 8.150 nan 0.000 0.445 312 Q N -0.738 118.931 119.800 -0.218 0.000 2.084 312 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 312 Q C 1.803 177.644 176.000 -0.264 0.000 0.978 312 Q CA 1.489 57.180 55.803 -0.186 0.000 0.844 312 Q CB -0.045 28.603 28.738 -0.149 0.000 0.898 312 Q HN 0.599 nan 8.270 nan 0.000 0.426 313 E N 0.259 120.270 120.200 -0.314 0.000 2.150 313 E HA -0.137 4.213 4.350 0.001 0.000 0.193 313 E C 1.973 178.361 176.600 -0.352 0.000 0.985 313 E CA 0.772 56.988 56.400 -0.307 0.000 0.814 313 E CB -0.061 29.518 29.700 -0.203 0.000 0.752 313 E HN 0.494 nan 8.360 nan 0.000 0.466 314 I N 0.378 120.570 120.570 -0.631 0.000 2.252 314 I HA -0.214 3.956 4.170 0.001 0.000 0.245 314 I C 2.392 178.254 176.117 -0.425 0.000 1.102 314 I CA 0.636 61.443 61.300 -0.822 0.000 1.385 314 I CB -0.232 37.215 38.000 -0.922 0.000 1.064 314 I HN -0.075 nan 8.210 nan 0.000 0.414 315 V N 1.002 120.690 119.914 -0.375 0.000 2.343 315 V HA -0.272 3.848 4.120 0.001 0.000 0.247 315 V C 2.459 178.325 176.094 -0.380 0.000 1.051 315 V CA 1.784 63.854 62.300 -0.383 0.000 1.036 315 V CB -0.614 30.957 31.823 -0.420 0.000 0.654 315 V HN 0.371 nan 8.190 nan 0.000 0.451 316 K N 0.138 120.351 120.400 -0.312 0.000 2.009 316 K HA -0.184 4.136 4.320 0.001 0.000 0.210 316 K C 2.348 178.859 176.600 -0.148 0.000 1.049 316 K CA 1.629 57.773 56.287 -0.239 0.000 0.929 316 K CB -0.524 31.840 32.500 -0.227 0.000 0.714 316 K HN 0.458 nan 8.250 nan 0.000 0.440 317 A N 1.527 124.258 122.820 -0.148 0.000 1.892 317 A HA -0.186 4.135 4.320 0.001 0.000 0.218 317 A C 2.167 179.776 177.584 0.041 0.000 1.188 317 A CA 1.517 53.495 52.037 -0.099 0.000 0.631 317 A CB -0.787 18.166 19.000 -0.078 0.000 0.822 317 A HN 0.193 nan 8.150 nan 0.000 0.447 318 L N 0.226 121.413 121.223 -0.061 0.000 2.056 318 L HA -0.152 4.188 4.340 0.001 0.000 0.207 318 L C 2.864 179.684 176.870 -0.083 0.000 1.078 318 L CA 1.624 56.426 54.840 -0.064 0.000 0.749 318 L CB -0.485 41.496 42.059 -0.129 0.000 0.901 318 L HN 0.608 nan 8.230 nan 0.000 0.433 319 S N -1.285 114.316 115.700 -0.164 0.000 2.522 319 S HA -0.108 4.362 4.470 0.001 0.000 0.227 319 S C 0.930 175.489 174.600 -0.069 0.000 0.986 319 S CA -0.077 58.009 58.200 -0.190 0.000 0.929 319 S CB -0.153 62.811 63.200 -0.393 0.000 0.769 319 S HN 0.490 nan 8.310 nan 0.000 0.529 320 Q N 0.091 119.908 119.800 0.027 0.000 2.453 320 Q HA -0.192 4.148 4.340 0.001 0.000 0.294 320 Q C -0.188 175.894 176.000 0.137 0.000 1.295 320 Q CA 0.632 56.502 55.803 0.111 0.000 0.853 320 Q CB -1.306 27.450 28.738 0.031 0.000 1.193 320 Q HN 0.705 nan 8.270 nan 0.000 0.461 321 R N 1.137 121.699 120.500 0.104 0.000 2.574 321 R HA 0.344 4.685 4.340 0.001 0.000 0.288 321 R C -1.360 174.995 176.300 0.092 0.000 1.004 321 R CA -0.405 55.773 56.100 0.131 0.000 0.895 321 R CB 1.173 31.506 30.300 0.055 0.000 1.191 321 R HN 0.178 nan 8.270 nan 0.000 0.444 322 D N 2.485 122.998 120.400 0.187 0.000 10.730 322 D HA -0.103 4.538 4.640 0.001 0.000 0.336 322 D C -2.677 173.347 176.300 -0.460 0.000 3.136 322 D CA 0.107 54.124 54.000 0.029 0.000 2.711 322 D CB -0.145 40.657 40.800 0.004 0.000 1.218 322 D HN 0.409 nan 8.370 nan 0.000 0.943 323 P HA 0.248 nan 4.420 nan 0.000 0.271 323 P C -2.527 174.521 177.300 -0.420 0.000 1.233 323 P CA -0.894 61.708 63.100 -0.830 0.000 0.764 323 P CB 0.156 31.742 31.700 -0.189 0.000 0.825 324 P HA 0.222 nan 4.420 nan 0.000 0.278 324 P C -0.296 177.013 177.300 0.016 0.000 1.238 324 P CA -0.192 62.788 63.100 -0.201 0.000 0.794 324 P CB 0.261 31.884 31.700 -0.130 0.000 0.955 325 H N 1.037 120.123 119.070 0.027 0.000 2.886 325 H HA 0.147 4.704 4.556 0.001 0.000 0.329 325 H C 0.448 175.848 175.328 0.120 0.000 1.044 325 H CA -0.105 55.978 56.048 0.058 0.000 1.456 325 H CB 0.317 30.118 29.762 0.065 0.000 1.464 325 H HN 0.261 nan 8.280 nan 0.000 0.573 326 N N 2.265 121.047 118.700 0.137 0.000 2.524 326 N HA 0.016 4.757 4.740 0.001 0.000 0.261 326 N C -0.535 174.999 175.510 0.040 0.000 0.998 326 N CA -0.663 52.345 53.050 -0.069 0.000 0.915 326 N CB 0.660 38.871 38.487 -0.459 0.000 1.187 326 N HN 0.762 nan 8.380 nan 0.000 0.507 327 N N 2.571 121.346 118.700 0.126 0.000 2.129 327 N HA 0.125 4.865 4.740 0.001 0.000 0.222 327 N C -0.736 174.743 175.510 -0.051 0.000 1.303 327 N CA 0.023 53.087 53.050 0.025 0.000 0.897 327 N CB 0.148 38.585 38.487 -0.083 0.000 1.093 327 N HN 0.172 nan 8.380 nan 0.000 0.501 328 F N 0.709 120.781 119.950 0.203 0.000 2.480 328 F HA 0.553 5.080 4.527 0.000 0.000 0.329 328 F C -0.811 175.062 175.800 0.122 0.000 1.091 328 F CA -1.313 56.792 58.000 0.176 0.000 0.972 328 F CB 1.772 40.903 39.000 0.219 0.000 1.150 328 F HN -0.156 nan 8.300 nan 0.000 0.467 329 F N 4.310 124.304 119.950 0.072 0.000 2.507 329 F HA 0.603 5.130 4.527 0.000 0.000 0.328 329 F C -1.899 173.849 175.800 -0.087 0.000 1.136 329 F CA -1.448 56.587 58.000 0.060 0.000 0.930 329 F CB 0.671 39.748 39.000 0.129 0.000 1.166 329 F HN 0.221 nan 8.300 nan 0.000 0.436 330 F N 7.275 126.978 119.950 -0.411 0.000 2.444 330 F HA 0.456 4.983 4.527 0.001 0.000 0.342 330 F C -0.968 174.536 175.800 -0.493 0.000 1.121 330 F CA -0.906 56.929 58.000 -0.274 0.000 0.997 330 F CB 1.583 40.552 39.000 -0.052 0.000 1.130 330 F HN 0.391 nan 8.300 nan 0.000 0.454 331 F N 3.751 123.561 119.950 -0.233 0.000 2.482 331 F HA 0.444 4.972 4.527 0.000 0.000 0.331 331 F C -0.924 174.900 175.800 0.040 0.000 1.115 331 F CA -0.896 57.022 58.000 -0.137 0.000 0.955 331 F CB 1.093 40.089 39.000 -0.006 0.000 1.136 331 F HN 0.347 nan 8.300 nan 0.000 0.452 332 D N 3.861 123.769 120.400 -0.819 0.000 2.462 332 D HA 0.272 4.912 4.640 0.001 0.000 0.245 332 D C 0.916 176.505 176.300 -1.184 0.000 1.122 332 D CA -0.223 53.252 54.000 -0.876 0.000 0.864 332 D CB 1.648 42.180 40.800 -0.447 0.000 1.098 332 D HN 0.794 nan 8.370 nan 0.000 0.541 333 G N 3.078 111.222 108.800 -1.094 0.000 2.509 333 G HA2 -0.171 3.790 3.960 0.001 0.000 0.218 333 G HA3 -0.171 3.790 3.960 0.001 0.000 0.218 333 G C 1.333 176.082 174.900 -0.252 0.000 1.124 333 G CA 0.327 45.111 45.100 -0.528 0.000 0.776 333 G HN 0.431 nan 8.290 nan 0.000 0.547 334 M N -0.042 119.309 119.600 -0.416 0.000 2.236 334 M HA 0.105 4.585 4.480 0.001 0.000 0.266 334 M C 2.058 178.173 176.300 -0.307 0.000 1.070 334 M CA 1.180 56.210 55.300 -0.450 0.000 1.137 334 M CB -0.302 31.910 32.600 -0.647 0.000 1.378 334 M HN 0.168 nan 8.290 nan 0.000 0.426 335 K N -0.808 119.415 120.400 -0.295 0.000 2.354 335 K HA 0.268 4.589 4.320 0.001 0.000 0.194 335 K C 1.001 177.524 176.600 -0.129 0.000 1.038 335 K CA 0.528 56.701 56.287 -0.190 0.000 1.052 335 K CB 0.476 32.874 32.500 -0.170 0.000 0.861 335 K HN 0.434 nan 8.250 nan 0.000 0.535 336 G N 2.020 110.725 108.800 -0.159 0.000 2.143 336 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 336 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 336 G C -0.528 174.393 174.900 0.036 0.000 0.991 336 G CA -0.256 44.834 45.100 -0.015 0.000 0.689 336 G HN 0.216 nan 8.290 nan 0.000 0.522 337 N N 0.716 119.375 118.700 -0.068 0.000 2.472 337 N HA 0.547 5.287 4.740 0.001 0.000 0.277 337 N C 0.362 175.943 175.510 0.117 0.000 1.081 337 N CA 0.765 53.825 53.050 0.017 0.000 0.973 337 N CB 1.542 40.010 38.487 -0.032 0.000 1.105 337 N HN 0.541 nan 8.380 nan 0.000 0.470 338 G N 2.076 111.013 108.800 0.228 0.000 2.814 338 G HA2 0.572 4.532 3.960 0.001 0.000 0.300 338 G HA3 0.572 4.532 3.960 0.001 0.000 0.300 338 G C -0.410 174.634 174.900 0.241 0.000 1.406 338 G CA -0.335 44.963 45.100 0.330 0.000 1.041 338 G HN 0.464 nan 8.290 nan 0.000 0.532 339 I N 1.751 122.378 120.570 0.094 0.000 2.441 339 I HA 0.354 4.524 4.170 0.001 0.000 0.295 339 I C -0.267 175.997 176.117 0.244 0.000 0.994 339 I CA -1.094 60.303 61.300 0.161 0.000 1.144 339 I CB 2.524 40.607 38.000 0.138 0.000 1.314 339 I HN 0.058 nan 8.210 nan 0.000 0.445 340 V N 5.978 126.033 119.914 0.235 0.000 2.370 340 V HA 0.373 4.494 4.120 0.001 0.000 0.283 340 V C -0.135 176.106 176.094 0.244 0.000 1.023 340 V CA -0.556 61.896 62.300 0.253 0.000 0.857 340 V CB 1.264 33.157 31.823 0.116 0.000 0.985 340 V HN 0.610 nan 8.190 nan 0.000 0.443 341 E N 2.172 122.577 120.200 0.342 0.000 2.212 341 E HA 0.368 4.718 4.350 0.001 0.000 0.268 341 E C -1.122 175.667 176.600 0.316 0.000 0.902 341 E CA -0.449 56.133 56.400 0.303 0.000 0.779 341 E CB 2.498 32.408 29.700 0.350 0.000 1.172 341 E HN 0.649 nan 8.360 nan 0.000 0.409 342 C N 4.725 124.145 119.300 0.200 0.000 2.264 342 C HA 0.610 5.070 4.460 0.001 0.000 0.322 342 C C -0.715 174.369 174.990 0.158 0.000 1.210 342 C CA -0.340 58.778 59.018 0.166 0.000 1.539 342 C CB -1.479 26.298 27.740 0.062 0.000 2.167 342 C HN 0.515 nan 8.230 nan 0.000 0.463 343 L N 6.111 127.499 121.223 0.276 0.000 2.381 343 L HA 0.798 5.138 4.340 0.001 0.000 0.268 343 L C 0.915 177.915 176.870 0.217 0.000 0.997 343 L CA 0.376 55.320 54.840 0.174 0.000 0.818 343 L CB 2.023 44.140 42.059 0.095 0.000 1.310 343 L HN 0.885 nan 8.230 nan 0.000 0.416 344 G N 1.916 110.754 108.800 0.064 0.000 3.131 344 G HA2 -0.137 3.823 3.960 0.001 0.000 0.198 344 G HA3 -0.137 3.823 3.960 0.001 0.000 0.198 344 G C -2.243 172.655 174.900 -0.004 0.000 1.435 344 G CA -0.545 44.594 45.100 0.065 0.000 1.016 344 G HN 0.501 nan 8.290 nan 0.000 0.499 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 345 P CB 0.000 31.689 31.700 -0.019 0.000 0.726