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 3mig_1_A DATA FIRST_RESID 46 DATA SEQUENCE EcLGTIGPVT PLDASDFALD IRMPGVTPKE SDTYFcMSMR LPVDEEAFVI DATA SEQUENCE DFKPRASMDT VHHMLLFGcN MPSSTGSYWF cDEGTcTDKA NILYAWARNA DATA SEQUENCE PPTRLPKGVG FRVGGETGSK YFVLQVHYGD ISAFRDNHKD cSGVSVHLTR DATA SEQUENCE VPQPLIAGMY LMMSVDTVIP PGEKVVNADI ScQYKMYPMH VFAYRVHTHH DATA SEQUENCE LGKVVSGYRV RNGQWTLIGR QNPQLPQAFY PVEHPVDVTF GDILAARcVF DATA SEQUENCE TGEGRTEATH IGGTSSDEMc NLYIMYYMEA KYALSFMTcT KNVAPDMFRT DATA SEQUENCE IPAEANIPI 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 46 E HA 0.000 nan 4.350 nan 0.000 0.291 46 E C 0.000 176.589 176.600 -0.019 0.000 1.382 46 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 46 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 47 c N 4.459 123.043 118.600 -0.027 0.000 2.652 47 c HA 0.299 4.871 4.570 0.003 0.000 0.412 47 c C 2.047 176.122 174.090 -0.024 0.000 1.294 47 c CA -0.472 55.840 56.329 -0.028 0.000 2.127 47 c CB -0.519 41.967 42.510 -0.041 0.000 2.691 47 c HN 0.779 nan 8.230 nan 0.000 0.615 48 L N 1.866 123.078 121.223 -0.018 0.000 2.127 48 L HA 0.222 4.563 4.340 0.003 0.000 0.203 48 L C 2.008 178.869 176.870 -0.015 0.000 1.080 48 L CA 1.423 56.254 54.840 -0.015 0.000 0.768 48 L CB -1.089 40.965 42.059 -0.009 0.000 0.924 48 L HN 1.140 nan 8.230 nan 0.000 0.444 49 G N 0.759 109.550 108.800 -0.014 0.000 2.583 49 G HA2 -0.469 3.493 3.960 0.003 0.000 0.292 49 G HA3 -0.469 3.493 3.960 0.003 0.000 0.292 49 G C 0.936 175.830 174.900 -0.011 0.000 1.203 49 G CA 0.959 46.050 45.100 -0.014 0.000 0.987 49 G HN 0.362 nan 8.290 nan 0.000 0.554 50 T N -1.107 113.439 114.554 -0.012 0.000 2.918 50 T HA -0.016 4.335 4.350 0.003 0.000 0.271 50 T C 2.156 176.850 174.700 -0.010 0.000 1.104 50 T CA 2.060 64.153 62.100 -0.011 0.000 1.114 50 T CB -0.046 68.815 68.868 -0.012 0.000 0.855 50 T HN 0.491 nan 8.240 nan 0.000 0.518 51 I N 1.293 121.857 120.570 -0.010 0.000 3.030 51 I HA 0.280 4.452 4.170 0.003 0.000 0.270 51 I C 1.840 177.952 176.117 -0.008 0.000 1.211 51 I CA 0.908 62.202 61.300 -0.010 0.000 1.479 51 I CB -1.340 36.654 38.000 -0.011 0.000 1.105 51 I HN 0.655 nan 8.210 nan 0.000 0.447 52 G N 2.637 111.434 108.800 -0.005 0.000 2.804 52 G HA2 -0.202 3.760 3.960 0.003 0.000 0.230 52 G HA3 -0.202 3.760 3.960 0.003 0.000 0.230 52 G C -1.853 173.051 174.900 0.006 0.000 1.386 52 G CA -0.006 45.095 45.100 0.001 0.000 0.875 52 G HN 0.159 nan 8.290 nan 0.000 0.557 53 P HA 0.277 nan 4.420 nan 0.000 0.255 53 P C 0.227 177.553 177.300 0.044 0.000 1.248 53 P CA 0.399 63.517 63.100 0.030 0.000 0.807 53 P CB 0.469 32.197 31.700 0.048 0.000 1.150 54 V N 0.523 120.453 119.914 0.026 0.000 2.384 54 V HA 0.311 4.433 4.120 0.003 0.000 0.287 54 V C 0.032 176.140 176.094 0.024 0.000 1.020 54 V CA -0.087 62.235 62.300 0.036 0.000 0.850 54 V CB 1.603 33.392 31.823 -0.057 0.000 0.987 54 V HN -0.090 nan 8.190 nan 0.000 0.436 55 T N 7.843 122.436 114.554 0.065 0.000 2.772 55 T HA 0.410 4.761 4.350 0.003 0.000 0.288 55 T C -2.680 172.062 174.700 0.071 0.000 0.994 55 T CA -1.247 60.874 62.100 0.036 0.000 0.951 55 T CB 1.749 70.621 68.868 0.006 0.000 0.933 55 T HN 0.448 nan 8.240 nan 0.000 0.447 56 P HA 0.247 nan 4.420 nan 0.000 0.276 56 P C 0.251 177.573 177.300 0.036 0.000 1.243 56 P CA -0.294 62.845 63.100 0.065 0.000 0.768 56 P CB 1.054 32.765 31.700 0.019 0.000 0.856 57 L N 1.707 122.951 121.223 0.035 0.000 2.298 57 L HA 0.123 4.465 4.340 0.003 0.000 0.209 57 L C 1.217 178.092 176.870 0.009 0.000 1.084 57 L CA 1.039 55.865 54.840 -0.023 0.000 0.816 57 L CB -0.196 41.786 42.059 -0.128 0.000 0.967 57 L HN 0.490 nan 8.230 nan 0.000 0.460 58 D N -2.939 117.484 120.400 0.039 0.000 3.485 58 D HA 0.059 4.700 4.640 0.003 0.000 0.358 58 D C 0.741 177.074 176.300 0.055 0.000 1.487 58 D CA 0.153 54.176 54.000 0.038 0.000 0.922 58 D CB 0.697 41.517 40.800 0.033 0.000 1.479 58 D HN -0.191 nan 8.370 nan 0.000 0.567 59 A N -0.044 122.804 122.820 0.045 0.000 1.958 59 A HA -0.126 4.196 4.320 0.003 0.000 0.221 59 A C 1.800 179.428 177.584 0.073 0.000 1.178 59 A CA 3.774 55.840 52.037 0.047 0.000 0.642 59 A CB -0.805 18.216 19.000 0.035 0.000 0.816 59 A HN 0.980 nan 8.150 nan 0.000 0.453 60 S N -2.570 113.187 115.700 0.095 0.000 2.787 60 S HA 0.298 4.770 4.470 0.003 0.000 0.255 60 S C -0.522 174.186 174.600 0.180 0.000 1.051 60 S CA -0.165 58.112 58.200 0.128 0.000 1.124 60 S CB 0.138 63.396 63.200 0.096 0.000 1.104 60 S HN 0.304 nan 8.310 nan 0.000 0.623 61 D N 1.244 121.745 120.400 0.169 0.000 2.350 61 D HA 0.784 5.425 4.640 0.003 0.000 0.238 61 D C -0.772 175.644 176.300 0.193 0.000 0.989 61 D CA -0.354 53.727 54.000 0.136 0.000 0.921 61 D CB 1.654 42.535 40.800 0.135 0.000 1.297 61 D HN 0.379 nan 8.370 nan 0.000 0.490 62 F N -1.397 118.520 119.950 -0.055 0.000 2.703 62 F HA 0.735 5.263 4.527 0.003 0.000 0.308 62 F C -1.597 174.104 175.800 -0.164 0.000 1.126 62 F CA -1.510 56.425 58.000 -0.108 0.000 0.959 62 F CB 0.731 39.707 39.000 -0.041 0.000 1.297 62 F HN 0.331 nan 8.300 nan 0.000 0.441 63 A N 2.685 125.494 122.820 -0.020 0.000 2.301 63 A HA 0.715 5.037 4.320 0.003 0.000 0.298 63 A C -1.497 176.156 177.584 0.115 0.000 1.185 63 A CA -0.608 51.378 52.037 -0.085 0.000 0.830 63 A CB 1.094 20.024 19.000 -0.116 0.000 1.112 63 A HN 1.023 nan 8.150 nan 0.000 0.508 64 L N 2.340 123.600 121.223 0.062 0.000 2.316 64 L HA 0.506 4.848 4.340 0.003 0.000 0.280 64 L C -1.141 175.743 176.870 0.023 0.000 1.006 64 L CA -0.158 54.761 54.840 0.132 0.000 0.836 64 L CB 1.419 43.617 42.059 0.232 0.000 1.221 64 L HN 0.661 nan 8.230 nan 0.000 0.418 65 D N 5.540 125.958 120.400 0.030 0.000 2.347 65 D HA 0.383 5.025 4.640 0.003 0.000 0.235 65 D C -0.448 175.858 176.300 0.010 0.000 1.149 65 D CA 0.308 54.305 54.000 -0.005 0.000 0.850 65 D CB 0.798 41.594 40.800 -0.006 0.000 1.061 65 D HN 0.420 nan 8.370 nan 0.000 0.487 66 I N 4.378 124.938 120.570 -0.017 0.000 2.337 66 I HA 0.374 4.545 4.170 0.003 0.000 0.285 66 I C 0.010 176.126 176.117 -0.002 0.000 1.041 66 I CA -0.720 60.587 61.300 0.012 0.000 1.199 66 I CB 0.199 38.195 38.000 -0.007 0.000 1.370 66 I HN 0.065 nan 8.210 nan 0.000 0.470 67 R N 5.762 126.271 120.500 0.014 0.000 2.750 67 R HA 0.572 4.914 4.340 0.003 0.000 0.281 67 R C -0.528 175.775 176.300 0.005 0.000 0.972 67 R CA -1.272 54.827 56.100 -0.001 0.000 0.912 67 R CB 1.833 32.129 30.300 -0.006 0.000 1.187 67 R HN 0.414 nan 8.270 nan 0.000 0.464 68 M N 3.686 123.284 119.600 -0.003 0.000 2.248 68 M HA 0.102 4.584 4.480 0.003 0.000 0.345 68 M C -1.557 174.710 176.300 -0.055 0.000 1.243 68 M CA -1.983 53.299 55.300 -0.030 0.000 1.090 68 M CB 0.164 32.764 32.600 0.002 0.000 1.683 68 M HN 0.168 nan 8.290 nan 0.000 0.450 69 P HA 0.132 nan 4.420 nan 0.000 0.237 69 P C 0.220 177.448 177.300 -0.119 0.000 1.723 69 P CA 0.213 63.276 63.100 -0.062 0.000 0.882 69 P CB -0.526 31.178 31.700 0.008 0.000 1.810 70 G N 0.175 108.899 108.800 -0.127 0.000 2.462 70 G HA2 -0.084 3.877 3.960 0.003 0.000 0.283 70 G HA3 -0.084 3.877 3.960 0.003 0.000 0.283 70 G C -0.184 174.584 174.900 -0.219 0.000 1.043 70 G CA -0.132 44.885 45.100 -0.138 0.000 1.300 70 G HN 0.497 nan 8.290 nan 0.000 0.518 71 V N -1.049 118.706 119.914 -0.265 0.000 2.769 71 V HA 0.993 5.115 4.120 0.003 0.000 0.312 71 V C 0.242 176.209 176.094 -0.212 0.000 1.058 71 V CA -0.438 61.611 62.300 -0.419 0.000 0.952 71 V CB 2.390 33.732 31.823 -0.801 0.000 1.019 71 V HN 0.759 nan 8.190 nan 0.000 0.445 72 T N 4.179 118.637 114.554 -0.160 0.000 3.009 72 T HA 0.509 4.861 4.350 0.003 0.000 0.346 72 T C -2.612 172.130 174.700 0.071 0.000 1.092 72 T CA -0.607 61.489 62.100 -0.007 0.000 1.080 72 T CB 1.101 69.952 68.868 -0.028 0.000 1.037 72 T HN 0.749 nan 8.240 nan 0.000 0.487 73 P HA 0.274 nan 4.420 nan 0.000 0.271 73 P C 0.686 178.014 177.300 0.046 0.000 1.238 73 P CA -0.447 62.693 63.100 0.065 0.000 0.794 73 P CB 0.859 32.465 31.700 -0.156 0.000 0.959 74 K N -0.275 120.144 120.400 0.032 0.000 2.474 74 K HA 0.239 4.561 4.320 0.003 0.000 0.204 74 K C 0.329 176.944 176.600 0.025 0.000 1.220 74 K CA 0.508 56.826 56.287 0.052 0.000 0.966 74 K CB 0.993 33.555 32.500 0.104 0.000 1.049 74 K HN 0.522 nan 8.250 nan 0.000 0.554 75 E N 0.526 120.721 120.200 -0.009 0.000 2.392 75 E HA 0.358 4.709 4.350 0.003 0.000 0.269 75 E C -0.882 175.690 176.600 -0.047 0.000 0.924 75 E CA -0.570 55.823 56.400 -0.012 0.000 0.784 75 E CB 2.118 31.826 29.700 0.012 0.000 1.292 75 E HN -0.161 nan 8.360 nan 0.000 0.447 76 S N 0.769 116.449 115.700 -0.033 0.000 2.585 76 S HA 0.057 4.529 4.470 0.003 0.000 0.273 76 S C -0.317 174.259 174.600 -0.041 0.000 1.339 76 S CA -0.057 58.116 58.200 -0.045 0.000 1.028 76 S CB 0.212 63.396 63.200 -0.027 0.000 0.906 76 S HN 0.723 nan 8.310 nan 0.000 0.528 77 D N 0.299 120.664 120.400 -0.058 0.000 2.746 77 D HA -0.123 4.519 4.640 0.003 0.000 0.236 77 D C -0.627 175.619 176.300 -0.090 0.000 1.129 77 D CA 0.876 54.868 54.000 -0.012 0.000 0.691 77 D CB -1.286 39.561 40.800 0.079 0.000 1.077 77 D HN 0.465 nan 8.370 nan 0.000 0.432 78 T N 0.520 114.965 114.554 -0.181 0.000 2.869 78 T HA 0.351 4.703 4.350 0.003 0.000 0.295 78 T C 0.025 174.483 174.700 -0.403 0.000 0.987 78 T CA -0.026 61.892 62.100 -0.303 0.000 1.109 78 T CB 0.605 69.185 68.868 -0.479 0.000 0.932 78 T HN 0.031 nan 8.240 nan 0.000 0.518 79 Y N 2.131 122.253 120.300 -0.296 0.000 2.345 79 Y HA 0.491 5.043 4.550 0.003 0.000 0.331 79 Y C -0.509 175.238 175.900 -0.256 0.000 0.959 79 Y CA -1.055 56.930 58.100 -0.192 0.000 1.204 79 Y CB 0.690 39.093 38.460 -0.096 0.000 1.135 79 Y HN 0.503 nan 8.280 nan 0.000 0.477 80 F N 1.970 121.955 119.950 0.059 0.000 2.450 80 F HA 0.621 5.150 4.527 0.003 0.000 0.332 80 F C -0.014 175.705 175.800 -0.135 0.000 1.093 80 F CA -1.426 56.560 58.000 -0.022 0.000 1.003 80 F CB 1.244 40.267 39.000 0.038 0.000 1.151 80 F HN 0.355 nan 8.300 nan 0.000 0.474 81 c N 3.842 122.347 118.600 -0.158 0.000 2.707 81 c HA 0.901 5.473 4.570 0.003 0.000 0.313 81 c C -0.537 173.040 174.090 -0.855 0.000 1.209 81 c CA -0.674 55.299 56.329 -0.594 0.000 1.635 81 c CB 1.207 43.120 42.510 -0.995 0.000 2.206 81 c HN 0.792 nan 8.230 nan 0.000 0.485 82 M N 1.323 120.596 119.600 -0.545 0.000 2.465 82 M HA 0.703 5.185 4.480 0.003 0.000 0.284 82 M C -0.463 175.881 176.300 0.074 0.000 1.212 82 M CA -0.289 54.863 55.300 -0.247 0.000 0.910 82 M CB 1.344 33.950 32.600 0.010 0.000 1.725 82 M HN 0.557 nan 8.290 nan 0.000 0.477 83 S N 2.100 118.008 115.700 0.347 0.000 2.621 83 S HA 0.955 5.427 4.470 0.003 0.000 0.302 83 S C -0.612 174.221 174.600 0.388 0.000 1.093 83 S CA -0.796 57.656 58.200 0.420 0.000 1.017 83 S CB 1.385 64.869 63.200 0.473 0.000 1.077 83 S HN 0.885 nan 8.310 nan 0.000 0.517 84 M N 1.802 121.659 119.600 0.428 0.000 2.386 84 M HA 0.442 4.923 4.480 0.003 0.000 0.293 84 M C -0.263 176.203 176.300 0.277 0.000 1.120 84 M CA -0.503 55.005 55.300 0.346 0.000 0.909 84 M CB 2.593 35.370 32.600 0.295 0.000 1.661 84 M HN 0.801 nan 8.290 nan 0.000 0.452 85 R N 1.390 121.930 120.500 0.067 0.000 2.641 85 R HA 0.426 4.768 4.340 0.003 0.000 0.269 85 R C -0.938 175.266 176.300 -0.160 0.000 1.074 85 R CA -0.527 55.351 56.100 -0.371 0.000 1.133 85 R CB 0.679 30.718 30.300 -0.434 0.000 1.029 85 R HN 0.555 nan 8.270 nan 0.000 0.488 86 L N 5.638 126.712 121.223 -0.249 0.000 2.456 86 L HA 0.094 4.436 4.340 0.003 0.000 0.272 86 L C -1.166 175.678 176.870 -0.044 0.000 1.189 86 L CA -0.751 54.032 54.840 -0.096 0.000 0.846 86 L CB 0.737 42.706 42.059 -0.149 0.000 1.111 86 L HN 0.695 nan 8.230 nan 0.000 0.475 87 P HA -0.037 nan 4.420 nan 0.000 0.222 87 P C -0.094 177.173 177.300 -0.056 0.000 1.153 87 P CA 0.655 63.730 63.100 -0.042 0.000 0.798 87 P CB 0.099 31.727 31.700 -0.120 0.000 0.796 88 V N -1.897 118.020 119.914 0.004 0.000 2.532 88 V HA 0.354 4.476 4.120 0.003 0.000 0.295 88 V C 1.202 177.286 176.094 -0.017 0.000 1.041 88 V CA -0.558 61.746 62.300 0.006 0.000 0.926 88 V CB 1.754 33.629 31.823 0.087 0.000 0.992 88 V HN -0.160 nan 8.190 nan 0.000 0.457 89 D N 1.673 122.059 120.400 -0.023 0.000 2.162 89 D HA -0.035 4.606 4.640 0.003 0.000 0.205 89 D C 0.943 177.229 176.300 -0.023 0.000 0.964 89 D CA 0.863 54.844 54.000 -0.031 0.000 0.847 89 D CB 0.499 41.283 40.800 -0.027 0.000 0.988 89 D HN 0.955 nan 8.370 nan 0.000 0.480 90 E N 1.108 121.303 120.200 -0.008 0.000 2.447 90 E HA 0.002 4.354 4.350 0.003 0.000 0.259 90 E C 0.143 176.727 176.600 -0.028 0.000 1.196 90 E CA -0.265 56.132 56.400 -0.005 0.000 0.995 90 E CB 0.530 30.239 29.700 0.014 0.000 0.974 90 E HN 0.002 nan 8.360 nan 0.000 0.465 91 E N -0.279 119.890 120.200 -0.052 0.000 2.392 91 E HA 0.273 4.625 4.350 0.003 0.000 0.264 91 E C -1.088 175.390 176.600 -0.202 0.000 1.024 91 E CA -0.015 56.295 56.400 -0.151 0.000 0.903 91 E CB 0.634 30.231 29.700 -0.171 0.000 0.963 91 E HN 0.533 nan 8.360 nan 0.000 0.432 92 A N 3.296 125.897 122.820 -0.365 0.000 2.594 92 A HA 0.649 4.971 4.320 0.003 0.000 0.291 92 A C -1.760 175.496 177.584 -0.547 0.000 1.105 92 A CA -0.727 51.127 52.037 -0.304 0.000 0.694 92 A CB 0.925 19.901 19.000 -0.041 0.000 1.291 92 A HN 0.497 nan 8.150 nan 0.000 0.410 93 F N 0.394 120.362 119.950 0.030 0.000 2.493 93 F HA 0.512 5.040 4.527 0.003 0.000 0.329 93 F C 0.027 175.822 175.800 -0.007 0.000 1.126 93 F CA -0.792 57.228 58.000 0.034 0.000 0.937 93 F CB 2.285 41.282 39.000 -0.004 0.000 1.146 93 F HN 0.246 nan 8.300 nan 0.000 0.442 94 V N 5.272 125.309 119.914 0.204 0.000 2.389 94 V HA 0.145 4.267 4.120 0.003 0.000 0.264 94 V C 0.955 177.015 176.094 -0.057 0.000 1.049 94 V CA -0.129 62.186 62.300 0.026 0.000 0.932 94 V CB 0.534 32.410 31.823 0.088 0.000 1.011 94 V HN 0.825 nan 8.190 nan 0.000 0.475 95 I N -0.379 120.055 120.570 -0.226 0.000 4.057 95 I HA 0.548 4.720 4.170 0.003 0.000 0.334 95 I C 0.208 176.128 176.117 -0.329 0.000 1.308 95 I CA 0.324 61.465 61.300 -0.265 0.000 1.125 95 I CB 0.736 38.538 38.000 -0.329 0.000 1.034 95 I HN 0.491 nan 8.210 nan 0.000 0.401 96 D N 0.341 120.466 120.400 -0.458 0.000 2.623 96 D HA 0.517 5.158 4.640 0.003 0.000 0.241 96 D C -1.785 174.132 176.300 -0.640 0.000 1.241 96 D CA -0.315 53.471 54.000 -0.355 0.000 0.788 96 D CB 2.364 43.061 40.800 -0.172 0.000 1.413 96 D HN 0.001 nan 8.370 nan 0.000 0.429 97 F N 0.850 120.720 119.950 -0.133 0.000 2.557 97 F HA 0.438 4.967 4.527 0.003 0.000 0.316 97 F C 0.128 175.776 175.800 -0.254 0.000 1.141 97 F CA -0.783 57.010 58.000 -0.346 0.000 0.922 97 F CB 2.107 40.638 39.000 -0.781 0.000 1.194 97 F HN -0.159 nan 8.300 nan 0.000 0.443 98 K N 4.538 124.898 120.400 -0.067 0.000 2.358 98 K HA 0.405 4.726 4.320 0.003 0.000 0.260 98 K C -2.810 173.736 176.600 -0.091 0.000 0.956 98 K CA -1.981 54.283 56.287 -0.039 0.000 0.834 98 K CB 1.942 34.422 32.500 -0.034 0.000 1.102 98 K HN 0.172 nan 8.250 nan 0.000 0.431 99 P HA 0.121 nan 4.420 nan 0.000 0.276 99 P C -0.763 176.383 177.300 -0.256 0.000 1.235 99 P CA -0.419 62.552 63.100 -0.214 0.000 0.772 99 P CB 0.737 32.221 31.700 -0.361 0.000 0.871 100 R N 2.312 122.644 120.500 -0.279 0.000 2.724 100 R HA 0.580 4.921 4.340 0.003 0.000 0.284 100 R C -0.398 175.739 176.300 -0.272 0.000 1.481 100 R CA -0.533 55.436 56.100 -0.217 0.000 1.652 100 R CB 1.175 31.396 30.300 -0.130 0.000 1.175 100 R HN 0.486 nan 8.270 nan 0.000 0.613 101 A N 0.711 123.286 122.820 -0.408 0.000 2.350 101 A HA 0.576 4.898 4.320 0.003 0.000 0.324 101 A C -0.091 177.359 177.584 -0.223 0.000 1.118 101 A CA -0.533 51.250 52.037 -0.423 0.000 0.783 101 A CB 1.222 19.674 19.000 -0.914 0.000 1.236 101 A HN 0.347 nan 8.150 nan 0.000 0.457 102 S N 2.926 118.563 115.700 -0.105 0.000 2.443 102 S HA 0.088 4.559 4.470 0.003 0.000 0.284 102 S C 1.237 175.827 174.600 -0.016 0.000 1.206 102 S CA -0.448 57.739 58.200 -0.022 0.000 1.074 102 S CB 0.363 63.587 63.200 0.039 0.000 0.963 102 S HN 0.625 nan 8.310 nan 0.000 0.501 103 M N 2.300 121.908 119.600 0.013 0.000 2.435 103 M HA -0.084 4.398 4.480 0.003 0.000 0.262 103 M C 0.809 177.134 176.300 0.042 0.000 1.065 103 M CA 1.116 56.456 55.300 0.067 0.000 1.076 103 M CB -0.964 31.678 32.600 0.070 0.000 1.403 103 M HN 0.525 nan 8.290 nan 0.000 0.454 104 D N -1.268 119.131 120.400 -0.001 0.000 2.259 104 D HA -0.008 4.634 4.640 0.003 0.000 0.216 104 D C 2.059 178.313 176.300 -0.076 0.000 0.961 104 D CA 1.782 55.760 54.000 -0.036 0.000 0.878 104 D CB -0.269 40.502 40.800 -0.049 0.000 1.009 104 D HN 0.396 nan 8.370 nan 0.000 0.490 105 T N -1.076 113.411 114.554 -0.113 0.000 2.894 105 T HA 0.053 4.405 4.350 0.003 0.000 0.258 105 T C 1.139 175.816 174.700 -0.038 0.000 1.043 105 T CA 0.146 62.147 62.100 -0.165 0.000 1.141 105 T CB -0.402 68.242 68.868 -0.374 0.000 0.873 105 T HN -0.161 nan 8.240 nan 0.000 0.449 106 V N 2.755 122.654 119.914 -0.024 0.000 2.498 106 V HA 0.237 4.359 4.120 0.003 0.000 0.279 106 V C 1.408 177.517 176.094 0.025 0.000 1.048 106 V CA -0.635 61.617 62.300 -0.079 0.000 0.967 106 V CB 1.073 32.830 31.823 -0.110 0.000 0.988 106 V HN 0.471 nan 8.190 nan 0.000 0.473 107 H N 4.802 123.742 119.070 -0.216 0.000 2.320 107 H HA 0.140 4.697 4.556 0.003 0.000 0.309 107 H C 0.519 175.868 175.328 0.034 0.000 1.057 107 H CA 1.434 57.380 56.048 -0.171 0.000 1.374 107 H CB 0.600 30.082 29.762 -0.467 0.000 1.421 107 H HN 0.857 nan 8.280 nan 0.000 0.532 108 H N -1.364 117.845 119.070 0.232 0.000 3.008 108 H HA 0.449 5.007 4.556 0.003 0.000 0.354 108 H C -1.395 174.074 175.328 0.234 0.000 1.252 108 H CA -1.032 55.159 56.048 0.238 0.000 1.117 108 H CB 1.801 31.680 29.762 0.196 0.000 1.857 108 H HN 0.088 nan 8.280 nan 0.000 0.547 109 M N 2.500 122.364 119.600 0.441 0.000 2.393 109 M HA 0.410 4.891 4.480 0.003 0.000 0.299 109 M C -1.324 175.104 176.300 0.213 0.000 1.103 109 M CA -0.630 54.818 55.300 0.247 0.000 0.910 109 M CB 3.032 35.727 32.600 0.158 0.000 1.659 109 M HN 0.357 nan 8.290 nan 0.000 0.445 110 L N 3.281 124.585 121.223 0.136 0.000 2.346 110 L HA 0.725 5.067 4.340 0.003 0.000 0.274 110 L C -1.275 175.486 176.870 -0.183 0.000 1.007 110 L CA -1.037 53.728 54.840 -0.124 0.000 0.818 110 L CB 2.204 44.147 42.059 -0.192 0.000 1.284 110 L HN 0.537 nan 8.230 nan 0.000 0.424 111 L N 2.295 123.307 121.223 -0.351 0.000 2.362 111 L HA 0.648 4.990 4.340 0.003 0.000 0.275 111 L C -1.301 175.317 176.870 -0.420 0.000 0.998 111 L CA 0.138 54.841 54.840 -0.229 0.000 0.820 111 L CB 1.547 43.539 42.059 -0.112 0.000 1.270 111 L HN 0.250 nan 8.230 nan 0.000 0.415 112 F N 1.984 122.015 119.950 0.135 0.000 2.579 112 F HA 0.827 5.356 4.527 0.003 0.000 0.324 112 F C 0.747 176.695 175.800 0.246 0.000 1.058 112 F CA -0.664 57.419 58.000 0.139 0.000 0.944 112 F CB 2.266 41.339 39.000 0.122 0.000 1.245 112 F HN 0.528 nan 8.300 nan 0.000 0.477 113 G N -0.016 109.015 108.800 0.384 0.000 2.461 113 G HA2 0.635 4.596 3.960 0.003 0.000 0.323 113 G HA3 0.635 4.596 3.960 0.003 0.000 0.323 113 G C -1.347 173.661 174.900 0.181 0.000 1.229 113 G CA -0.719 44.536 45.100 0.259 0.000 0.941 113 G HN 1.081 nan 8.290 nan 0.000 0.477 114 c N 0.639 119.330 118.600 0.152 0.000 3.314 114 c HA 0.638 5.210 4.570 0.003 0.000 0.344 114 c C 0.300 174.476 174.090 0.144 0.000 1.461 114 c CA -0.966 55.421 56.329 0.096 0.000 1.249 114 c CB 1.404 43.948 42.510 0.056 0.000 1.632 114 c HN 0.488 nan 8.230 nan 0.000 0.452 115 N N -0.231 118.531 118.700 0.104 0.000 2.250 115 N HA 0.286 5.027 4.740 0.003 0.000 0.190 115 N C -0.504 175.059 175.510 0.088 0.000 1.116 115 N CA 0.612 53.762 53.050 0.167 0.000 0.881 115 N CB 0.264 38.814 38.487 0.105 0.000 1.006 115 N HN 0.728 nan 8.380 nan 0.000 0.491 116 M N 1.025 120.598 119.600 -0.045 0.000 1.956 116 M HA 0.348 4.830 4.480 0.003 0.000 0.256 116 M C -2.804 173.371 176.300 -0.209 0.000 0.869 116 M CA -1.495 53.712 55.300 -0.155 0.000 0.886 116 M CB 2.648 35.192 32.600 -0.093 0.000 1.739 116 M HN -0.324 nan 8.290 nan 0.000 0.381 117 P HA 0.139 nan 4.420 nan 0.000 0.269 117 P C 0.364 177.481 177.300 -0.306 0.000 1.209 117 P CA 0.165 63.124 63.100 -0.234 0.000 0.776 117 P CB 0.828 32.362 31.700 -0.277 0.000 0.876 118 S N -0.044 115.481 115.700 -0.293 0.000 2.400 118 S HA -0.053 4.418 4.470 0.003 0.000 0.232 118 S C 0.878 175.102 174.600 -0.628 0.000 1.025 118 S CA 1.444 59.410 58.200 -0.390 0.000 0.993 118 S CB -0.390 62.657 63.200 -0.254 0.000 0.808 118 S HN 0.761 nan 8.310 nan 0.000 0.478 119 S N -0.960 114.114 115.700 -1.044 0.000 2.570 119 S HA 0.517 4.989 4.470 0.003 0.000 0.270 119 S C -0.384 173.851 174.600 -0.608 0.000 1.149 119 S CA -0.927 56.784 58.200 -0.815 0.000 0.837 119 S CB 1.412 64.116 63.200 -0.826 0.000 1.124 119 S HN 0.009 nan 8.310 nan 0.000 0.465 120 T N 1.342 115.711 114.554 -0.307 0.000 2.619 120 T HA 0.597 4.948 4.350 0.003 0.000 0.330 120 T C 0.762 175.438 174.700 -0.039 0.000 1.037 120 T CA 1.087 63.112 62.100 -0.125 0.000 1.005 120 T CB -0.633 68.187 68.868 -0.080 0.000 1.084 120 T HN 2.099 nan 8.240 nan 0.000 0.521 121 G N -0.013 108.819 108.800 0.053 0.000 2.785 121 G HA2 -0.118 3.843 3.960 0.003 0.000 0.686 121 G HA3 -0.118 3.843 3.960 0.003 0.000 0.686 121 G C 0.772 175.792 174.900 0.199 0.000 1.155 121 G CA 0.180 45.334 45.100 0.090 0.000 0.760 121 G HN 0.741 nan 8.290 nan 0.000 0.624 122 S N 0.757 116.551 115.700 0.156 0.000 2.393 122 S HA -0.102 4.370 4.470 0.003 0.000 0.235 122 S C 1.105 175.906 174.600 0.335 0.000 1.061 122 S CA 3.237 61.572 58.200 0.225 0.000 1.129 122 S CB -0.357 62.985 63.200 0.237 0.000 1.011 122 S HN 2.038 nan 8.310 nan 0.000 0.436 123 Y N -2.362 118.050 120.300 0.186 0.000 2.689 123 Y HA 0.655 5.207 4.550 0.003 0.000 0.333 123 Y C -0.981 175.168 175.900 0.415 0.000 1.190 123 Y CA -1.678 56.503 58.100 0.136 0.000 1.063 123 Y CB 0.212 38.582 38.460 -0.150 0.000 1.294 123 Y HN 0.383 nan 8.280 nan 0.000 0.466 124 W N -0.749 120.733 121.300 0.303 0.000 2.989 124 W HA 0.727 5.389 4.660 0.003 0.000 0.344 124 W C -2.603 174.333 176.519 0.695 0.000 1.233 124 W CA -1.791 55.784 57.345 0.384 0.000 1.187 124 W CB 0.434 30.022 29.460 0.214 0.000 1.443 124 W HN 0.452 nan 8.180 nan 0.000 0.573 125 F N 1.939 122.229 119.950 0.567 0.000 2.504 125 F HA 0.262 4.791 4.527 0.003 0.000 0.369 125 F C 1.233 177.278 175.800 0.408 0.000 1.082 125 F CA -1.184 57.059 58.000 0.407 0.000 1.216 125 F CB 0.227 39.404 39.000 0.296 0.000 1.108 125 F HN 0.511 nan 8.300 nan 0.000 0.554 126 c N 1.653 120.480 118.600 0.378 0.000 2.525 126 c HA -0.057 4.514 4.570 0.003 0.000 0.279 126 c C 1.708 175.950 174.090 0.253 0.000 1.437 126 c CA -0.184 56.334 56.329 0.315 0.000 1.704 126 c CB -1.588 41.022 42.510 0.167 0.000 1.672 126 c HN 0.749 nan 8.230 nan 0.000 0.582 127 D N 1.149 121.716 120.400 0.277 0.000 2.183 127 D HA -0.102 4.539 4.640 0.003 0.000 0.203 127 D C 2.068 178.462 176.300 0.156 0.000 0.969 127 D CA 0.901 55.003 54.000 0.171 0.000 0.842 127 D CB -0.293 40.612 40.800 0.175 0.000 0.957 127 D HN 0.558 nan 8.370 nan 0.000 0.484 128 E N -0.185 120.154 120.200 0.232 0.000 2.110 128 E HA 0.065 4.417 4.350 0.003 0.000 0.193 128 E C 0.725 177.379 176.600 0.089 0.000 0.988 128 E CA 0.908 57.383 56.400 0.126 0.000 0.804 128 E CB 0.210 29.979 29.700 0.116 0.000 0.745 128 E HN 0.263 nan 8.360 nan 0.000 0.458 129 G N -2.581 106.348 108.800 0.216 0.000 2.359 129 G HA2 -0.084 3.878 3.960 0.003 0.000 0.314 129 G HA3 -0.084 3.878 3.960 0.003 0.000 0.314 129 G C 0.100 175.185 174.900 0.310 0.000 1.364 129 G CA -0.210 44.983 45.100 0.155 0.000 0.978 129 G HN -0.023 nan 8.290 nan 0.000 0.615 130 T N -0.994 113.637 114.554 0.129 0.000 2.914 130 T HA 0.272 4.624 4.350 0.003 0.000 0.240 130 T C 0.646 175.400 174.700 0.090 0.000 1.025 130 T CA 1.679 63.848 62.100 0.116 0.000 1.198 130 T CB -0.222 68.490 68.868 -0.261 0.000 0.892 130 T HN 0.829 nan 8.240 nan 0.000 0.417 131 c N 1.217 119.780 118.600 -0.061 0.000 2.802 131 c HA 0.517 5.089 4.570 0.003 0.000 0.307 131 c C 1.886 175.927 174.090 -0.081 0.000 1.222 131 c CA -0.816 55.473 56.329 -0.067 0.000 1.580 131 c CB 1.582 44.051 42.510 -0.068 0.000 2.119 131 c HN 0.504 nan 8.230 nan 0.000 0.479 132 T N 0.847 115.346 114.554 -0.092 0.000 2.857 132 T HA -0.063 4.289 4.350 0.003 0.000 0.266 132 T C 0.691 175.354 174.700 -0.062 0.000 1.048 132 T CA 1.390 63.442 62.100 -0.080 0.000 1.139 132 T CB -0.258 68.556 68.868 -0.090 0.000 0.874 132 T HN 0.915 nan 8.240 nan 0.000 0.455 133 D N 1.198 121.561 120.400 -0.061 0.000 2.478 133 D HA 0.156 4.798 4.640 0.003 0.000 0.269 133 D C -0.190 176.069 176.300 -0.068 0.000 1.232 133 D CA -0.621 53.348 54.000 -0.053 0.000 1.059 133 D CB 0.650 41.426 40.800 -0.040 0.000 1.104 133 D HN 0.017 nan 8.370 nan 0.000 0.566 134 K N -0.491 119.858 120.400 -0.085 0.000 2.436 134 K HA 0.358 4.679 4.320 0.003 0.000 0.282 134 K C -0.317 176.223 176.600 -0.099 0.000 1.044 134 K CA -0.252 55.973 56.287 -0.104 0.000 1.028 134 K CB 0.607 33.015 32.500 -0.154 0.000 0.919 134 K HN 0.490 nan 8.250 nan 0.000 0.474 135 A N 4.683 127.452 122.820 -0.084 0.000 2.347 135 A HA 0.126 4.447 4.320 0.003 0.000 0.287 135 A C -0.417 177.259 177.584 0.153 0.000 1.199 135 A CA -0.678 51.322 52.037 -0.060 0.000 0.851 135 A CB 0.118 18.853 19.000 -0.442 0.000 1.118 135 A HN 0.698 nan 8.150 nan 0.000 0.525 136 N N 2.975 121.806 118.700 0.219 0.000 2.462 136 N HA 0.169 4.911 4.740 0.003 0.000 0.242 136 N C -0.585 175.121 175.510 0.327 0.000 1.010 136 N CA -0.097 53.097 53.050 0.239 0.000 0.939 136 N CB 1.636 40.197 38.487 0.122 0.000 1.127 136 N HN 0.750 nan 8.380 nan 0.000 0.509 137 I N 2.771 123.540 120.570 0.333 0.000 2.598 137 I HA -0.060 4.112 4.170 0.003 0.000 0.284 137 I C 0.965 176.977 176.117 -0.174 0.000 1.140 137 I CA 0.059 61.338 61.300 -0.036 0.000 1.420 137 I CB 0.654 38.565 38.000 -0.148 0.000 1.387 137 I HN 0.471 nan 8.210 nan 0.000 0.553 138 L N 7.898 128.903 121.223 -0.363 0.000 2.470 138 L HA 0.222 4.564 4.340 0.003 0.000 0.219 138 L C -0.575 175.965 176.870 -0.550 0.000 1.071 138 L CA -0.131 54.335 54.840 -0.623 0.000 0.850 138 L CB 0.078 41.852 42.059 -0.476 0.000 1.040 138 L HN 0.579 nan 8.230 nan 0.000 0.475 139 Y N 0.119 120.047 120.300 -0.619 0.000 2.465 139 Y HA 0.594 5.146 4.550 0.003 0.000 0.323 139 Y C -1.711 173.995 175.900 -0.324 0.000 1.191 139 Y CA -1.219 56.493 58.100 -0.647 0.000 1.082 139 Y CB 1.216 38.921 38.460 -1.257 0.000 1.334 139 Y HN -0.161 nan 8.280 nan 0.000 0.449 140 A N 4.769 127.107 122.820 -0.804 0.000 2.359 140 A HA 0.606 4.927 4.320 0.003 0.000 0.303 140 A C -2.393 174.733 177.584 -0.764 0.000 1.066 140 A CA -0.463 51.201 52.037 -0.622 0.000 0.730 140 A CB 0.652 19.412 19.000 -0.400 0.000 1.211 140 A HN 0.800 nan 8.150 nan 0.000 0.439 141 W N 3.199 124.110 121.300 -0.649 0.000 2.475 141 W HA 0.671 5.333 4.660 0.003 0.000 0.317 141 W C -0.233 176.166 176.519 -0.199 0.000 1.046 141 W CA -0.013 57.096 57.345 -0.392 0.000 1.215 141 W CB 1.533 30.893 29.460 -0.166 0.000 1.335 141 W HN 0.960 nan 8.180 nan 0.000 0.471 142 A N 5.990 128.234 122.820 -0.959 0.000 2.380 142 A HA 0.492 4.813 4.320 0.003 0.000 0.315 142 A C 0.869 177.610 177.584 -1.405 0.000 1.101 142 A CA -0.776 50.709 52.037 -0.919 0.000 0.771 142 A CB 1.769 20.450 19.000 -0.531 0.000 1.287 142 A HN 0.895 nan 8.150 nan 0.000 0.436 143 R N 0.617 120.475 120.500 -1.071 0.000 2.088 143 R HA -0.097 4.245 4.340 0.003 0.000 0.232 143 R C 0.013 176.010 176.300 -0.505 0.000 1.136 143 R CA 1.842 57.452 56.100 -0.817 0.000 0.926 143 R CB -0.088 29.910 30.300 -0.504 0.000 0.837 143 R HN 0.799 nan 8.270 nan 0.000 0.429 144 N N 0.100 118.580 118.700 -0.367 0.000 2.575 144 N HA 0.167 4.909 4.740 0.003 0.000 0.275 144 N C -1.266 174.132 175.510 -0.186 0.000 1.202 144 N CA 0.273 53.193 53.050 -0.216 0.000 0.945 144 N CB 1.492 39.895 38.487 -0.140 0.000 1.247 144 N HN 0.196 nan 8.380 nan 0.000 0.510 145 A N 1.351 124.000 122.820 -0.285 0.000 2.429 145 A HA 0.441 4.763 4.320 0.003 0.000 0.289 145 A C -2.713 174.698 177.584 -0.288 0.000 1.043 145 A CA -1.213 50.675 52.037 -0.248 0.000 0.722 145 A CB 1.721 20.520 19.000 -0.335 0.000 1.243 145 A HN -0.091 nan 8.150 nan 0.000 0.415 146 P HA 0.252 nan 4.420 nan 0.000 0.269 146 P C -2.579 174.646 177.300 -0.125 0.000 1.252 146 P CA -0.607 62.434 63.100 -0.100 0.000 0.780 146 P CB -0.022 31.660 31.700 -0.030 0.000 0.829 147 P HA 0.136 nan 4.420 nan 0.000 0.271 147 P C -0.240 177.096 177.300 0.060 0.000 1.216 147 P CA 0.237 63.321 63.100 -0.027 0.000 0.771 147 P CB 0.560 32.332 31.700 0.121 0.000 0.864 148 T N 3.061 117.656 114.554 0.068 0.000 2.929 148 T HA 0.379 4.731 4.350 0.003 0.000 0.284 148 T C 0.473 175.275 174.700 0.170 0.000 1.014 148 T CA -0.645 61.519 62.100 0.107 0.000 1.051 148 T CB 0.988 69.918 68.868 0.103 0.000 1.028 148 T HN 0.257 nan 8.240 nan 0.000 0.485 149 R N 1.045 121.632 120.500 0.146 0.000 2.500 149 R HA 0.423 4.764 4.340 0.003 0.000 0.275 149 R C -0.070 176.308 176.300 0.129 0.000 1.051 149 R CA -0.740 55.450 56.100 0.149 0.000 1.088 149 R CB 0.588 30.938 30.300 0.083 0.000 1.063 149 R HN 0.497 nan 8.270 nan 0.000 0.511 150 L N 3.715 125.018 121.223 0.133 0.000 2.499 150 L HA 0.100 4.441 4.340 0.003 0.000 0.273 150 L C -1.803 174.985 176.870 -0.136 0.000 1.195 150 L CA -1.531 53.312 54.840 0.004 0.000 0.882 150 L CB 0.098 42.177 42.059 0.033 0.000 1.133 150 L HN 0.298 nan 8.230 nan 0.000 0.483 151 P HA 0.016 nan 4.420 nan 0.000 0.269 151 P C -0.601 176.542 177.300 -0.262 0.000 1.215 151 P CA -0.322 62.610 63.100 -0.279 0.000 0.780 151 P CB 0.456 31.912 31.700 -0.405 0.000 0.898 152 K N 1.355 121.628 120.400 -0.211 0.000 2.401 152 K HA 0.260 4.582 4.320 0.003 0.000 0.278 152 K C 1.066 177.521 176.600 -0.243 0.000 1.018 152 K CA 0.851 57.018 56.287 -0.200 0.000 0.981 152 K CB -0.439 31.968 32.500 -0.155 0.000 0.933 152 K HN 0.771 nan 8.250 nan 0.000 0.477 153 G N 1.754 110.410 108.800 -0.240 0.000 2.175 153 G HA2 -0.215 3.747 3.960 0.003 0.000 0.244 153 G HA3 -0.215 3.747 3.960 0.003 0.000 0.244 153 G C -0.342 174.384 174.900 -0.290 0.000 0.982 153 G CA 0.057 45.002 45.100 -0.258 0.000 0.641 153 G HN 0.491 nan 8.290 nan 0.000 0.527 154 V N 0.544 120.281 119.914 -0.296 0.000 2.459 154 V HA 0.870 4.992 4.120 0.003 0.000 0.295 154 V C 0.668 176.641 176.094 -0.201 0.000 1.029 154 V CA 0.188 62.317 62.300 -0.284 0.000 0.874 154 V CB 1.542 33.134 31.823 -0.385 0.000 0.985 154 V HN 1.108 nan 8.190 nan 0.000 0.438 155 G N 2.586 111.303 108.800 -0.138 0.000 2.718 155 G HA2 0.660 4.622 3.960 0.003 0.000 0.295 155 G HA3 0.660 4.622 3.960 0.003 0.000 0.295 155 G C -1.471 173.461 174.900 0.053 0.000 1.421 155 G CA -0.633 44.462 45.100 -0.009 0.000 0.902 155 G HN 0.332 nan 8.290 nan 0.000 0.501 156 F N 0.423 120.500 119.950 0.213 0.000 2.429 156 F HA 0.479 5.008 4.527 0.003 0.000 0.348 156 F C 1.229 177.172 175.800 0.237 0.000 1.109 156 F CA -0.187 57.956 58.000 0.237 0.000 1.232 156 F CB 1.327 40.479 39.000 0.253 0.000 1.157 156 F HN 0.235 nan 8.300 nan 0.000 0.564 157 R N 2.939 123.664 120.500 0.375 0.000 2.265 157 R HA 0.587 4.928 4.340 0.003 0.000 0.314 157 R C -1.153 175.189 176.300 0.071 0.000 1.053 157 R CA -0.428 55.733 56.100 0.103 0.000 0.931 157 R CB 0.594 30.971 30.300 0.130 0.000 1.024 157 R HN 0.611 nan 8.270 nan 0.000 0.457 158 V N 1.360 121.218 119.914 -0.094 0.000 3.141 158 V HA 0.933 5.055 4.120 0.003 0.000 0.312 158 V C 0.424 176.443 176.094 -0.125 0.000 1.157 158 V CA -0.009 62.257 62.300 -0.055 0.000 1.041 158 V CB 1.151 32.953 31.823 -0.034 0.000 1.071 158 V HN 1.014 nan 8.190 nan 0.000 0.441 159 G N 0.187 108.928 108.800 -0.099 0.000 2.598 159 G HA2 0.365 4.327 3.960 0.003 0.000 0.244 159 G HA3 0.365 4.327 3.960 0.003 0.000 0.244 159 G C 1.118 175.983 174.900 -0.059 0.000 1.302 159 G CA 0.490 45.537 45.100 -0.088 0.000 0.903 159 G HN 3.213 nan 8.290 nan 0.000 0.575 160 G N -1.311 107.460 108.800 -0.050 0.000 2.641 160 G HA2 -0.079 3.883 3.960 0.003 0.000 0.254 160 G HA3 -0.079 3.883 3.960 0.003 0.000 0.254 160 G C 0.829 175.727 174.900 -0.003 0.000 1.315 160 G CA 1.123 46.208 45.100 -0.026 0.000 0.907 160 G HN 1.742 nan 8.290 nan 0.000 0.572 161 E N -0.612 119.594 120.200 0.012 0.000 2.274 161 E HA -0.030 4.322 4.350 0.003 0.000 0.194 161 E C 2.419 179.045 176.600 0.042 0.000 0.996 161 E CA 2.070 58.485 56.400 0.025 0.000 0.840 161 E CB -0.032 29.685 29.700 0.029 0.000 0.772 161 E HN 0.736 nan 8.360 nan 0.000 0.491 162 T N -3.927 110.657 114.554 0.050 0.000 3.010 162 T HA 0.247 4.599 4.350 0.003 0.000 0.252 162 T C 0.993 175.763 174.700 0.117 0.000 0.963 162 T CA 0.122 62.275 62.100 0.087 0.000 0.952 162 T CB 0.311 69.232 68.868 0.088 0.000 1.182 162 T HN 0.082 nan 8.240 nan 0.000 0.495 163 G N 1.687 110.533 108.800 0.077 0.000 2.667 163 G HA2 0.431 4.393 3.960 0.003 0.000 0.250 163 G HA3 0.431 4.393 3.960 0.003 0.000 0.250 163 G C -0.218 174.719 174.900 0.062 0.000 1.212 163 G CA -0.473 44.678 45.100 0.084 0.000 0.874 163 G HN 0.391 nan 8.290 nan 0.000 0.561 164 S N -0.576 115.158 115.700 0.056 0.000 2.560 164 S HA 0.095 4.567 4.470 0.003 0.000 0.284 164 S C 1.064 175.613 174.600 -0.084 0.000 1.327 164 S CA -0.127 58.080 58.200 0.011 0.000 1.055 164 S CB 1.325 64.526 63.200 0.002 0.000 0.868 164 S HN 0.611 nan 8.310 nan 0.000 0.506 165 K N 0.912 121.284 120.400 -0.047 0.000 2.354 165 K HA 0.169 4.491 4.320 0.003 0.000 0.194 165 K C -0.739 175.650 176.600 -0.352 0.000 1.038 165 K CA 0.495 56.681 56.287 -0.169 0.000 1.052 165 K CB 0.388 32.828 32.500 -0.100 0.000 0.861 165 K HN 0.545 nan 8.250 nan 0.000 0.535 166 Y N -0.627 119.589 120.300 -0.141 0.000 2.512 166 Y HA 0.356 4.907 4.550 0.002 0.000 0.348 166 Y C -0.491 175.319 175.900 -0.149 0.000 0.990 166 Y CA -1.317 56.727 58.100 -0.092 0.000 1.033 166 Y CB 1.299 39.785 38.460 0.042 0.000 1.259 166 Y HN -0.242 nan 8.280 nan 0.000 0.461 167 F N 1.588 121.716 119.950 0.296 0.000 2.421 167 F HA 0.608 5.137 4.527 0.003 0.000 0.337 167 F C -0.341 175.635 175.800 0.294 0.000 1.105 167 F CA -1.206 56.944 58.000 0.251 0.000 1.049 167 F CB 1.319 40.429 39.000 0.183 0.000 1.139 167 F HN 0.003 nan 8.300 nan 0.000 0.479 168 V N 5.133 125.356 119.914 0.514 0.000 2.409 168 V HA 0.371 4.493 4.120 0.003 0.000 0.291 168 V C -0.698 175.624 176.094 0.381 0.000 1.020 168 V CA -0.757 61.800 62.300 0.428 0.000 0.848 168 V CB 1.601 33.675 31.823 0.419 0.000 0.990 168 V HN 0.543 nan 8.190 nan 0.000 0.430 169 L N 4.839 126.201 121.223 0.232 0.000 2.307 169 L HA 0.610 4.952 4.340 0.003 0.000 0.282 169 L C -0.288 176.650 176.870 0.114 0.000 1.051 169 L CA 0.388 55.316 54.840 0.146 0.000 0.804 169 L CB 1.495 43.599 42.059 0.074 0.000 1.197 169 L HN 0.800 nan 8.230 nan 0.000 0.431 170 Q N 3.917 123.806 119.800 0.148 0.000 2.330 170 Q HA 0.630 4.972 4.340 0.003 0.000 0.269 170 Q C -2.018 174.016 176.000 0.056 0.000 1.022 170 Q CA -0.784 55.101 55.803 0.137 0.000 0.796 170 Q CB 2.051 30.963 28.738 0.291 0.000 1.271 170 Q HN 0.611 nan 8.270 nan 0.000 0.450 171 V N 4.103 123.995 119.914 -0.037 0.000 2.444 171 V HA 0.270 4.391 4.120 0.003 0.000 0.294 171 V C -0.568 175.270 176.094 -0.427 0.000 1.022 171 V CA -0.705 61.433 62.300 -0.269 0.000 0.850 171 V CB 1.470 33.050 31.823 -0.404 0.000 0.992 171 V HN 0.787 nan 8.190 nan 0.000 0.426 172 H N 5.178 123.826 119.070 -0.703 0.000 2.640 172 H HA 0.427 4.984 4.556 0.003 0.000 0.297 172 H C -1.463 173.453 175.328 -0.686 0.000 1.073 172 H CA -0.566 54.966 56.048 -0.860 0.000 1.305 172 H CB 0.593 29.678 29.762 -1.128 0.000 1.404 172 H HN 0.605 nan 8.280 nan 0.000 0.459 173 Y N 3.467 123.473 120.300 -0.490 0.000 2.326 173 Y HA 0.205 4.756 4.550 0.003 0.000 0.337 173 Y C 1.238 176.819 175.900 -0.532 0.000 1.023 173 Y CA 0.133 57.971 58.100 -0.437 0.000 1.143 173 Y CB 1.769 40.049 38.460 -0.299 0.000 1.183 173 Y HN 0.799 nan 8.280 nan 0.000 0.485 174 G N 1.980 110.611 108.800 -0.281 0.000 2.622 174 G HA2 -0.071 3.890 3.960 0.003 0.000 0.206 174 G HA3 -0.071 3.890 3.960 0.003 0.000 0.206 174 G C -0.399 174.422 174.900 -0.133 0.000 1.458 174 G CA 0.264 45.227 45.100 -0.227 0.000 0.919 174 G HN 0.505 nan 8.290 nan 0.000 0.508 175 D N -0.587 119.752 120.400 -0.102 0.000 2.268 175 D HA 0.469 5.111 4.640 0.003 0.000 0.249 175 D C 0.523 176.753 176.300 -0.116 0.000 1.008 175 D CA -0.424 53.524 54.000 -0.086 0.000 0.939 175 D CB 1.886 42.650 40.800 -0.059 0.000 1.170 175 D HN 0.151 nan 8.370 nan 0.000 0.468 176 I N 0.691 121.209 120.570 -0.087 0.000 3.874 176 I HA -0.017 4.154 4.170 0.003 0.000 0.331 176 I C 1.357 177.452 176.117 -0.037 0.000 1.489 176 I CA 0.027 61.280 61.300 -0.079 0.000 1.187 176 I CB -0.213 37.766 38.000 -0.036 0.000 1.150 176 I HN 0.158 nan 8.210 nan 0.000 0.412 177 S N 0.621 116.292 115.700 -0.048 0.000 2.515 177 S HA 0.035 4.507 4.470 0.003 0.000 0.231 177 S C 1.935 176.517 174.600 -0.030 0.000 0.987 177 S CA 0.631 58.814 58.200 -0.029 0.000 0.936 177 S CB 0.083 63.266 63.200 -0.029 0.000 0.766 177 S HN 0.495 nan 8.310 nan 0.000 0.528 178 A N 0.863 123.642 122.820 -0.068 0.000 1.956 178 A HA 0.422 4.743 4.320 0.003 0.000 0.212 178 A C 0.875 178.522 177.584 0.105 0.000 1.188 178 A CA 0.247 52.243 52.037 -0.068 0.000 0.675 178 A CB -0.271 18.606 19.000 -0.205 0.000 0.845 178 A HN 0.497 nan 8.150 nan 0.000 0.455 179 F N 0.677 120.560 119.950 -0.112 0.000 2.980 179 F HA 0.346 4.874 4.527 0.003 0.000 0.299 179 F C 1.112 176.871 175.800 -0.068 0.000 1.211 179 F CA -0.621 57.314 58.000 -0.109 0.000 1.328 179 F CB -0.532 38.416 39.000 -0.086 0.000 1.154 179 F HN 0.154 nan 8.300 nan 0.000 0.528 180 R N 1.576 122.140 120.500 0.106 0.000 4.394 180 R HA 0.106 4.447 4.340 0.003 0.000 0.257 180 R C -0.473 175.845 176.300 0.030 0.000 1.727 180 R CA 0.315 56.446 56.100 0.051 0.000 1.497 180 R CB -0.631 29.685 30.300 0.027 0.000 1.406 180 R HN 0.316 nan 8.270 nan 0.000 0.745 181 D N -2.795 117.624 120.400 0.032 0.000 2.601 181 D HA -0.048 4.593 4.640 0.003 0.000 0.350 181 D C -0.237 176.088 176.300 0.042 0.000 1.386 181 D CA -0.507 53.515 54.000 0.035 0.000 0.929 181 D CB -0.422 40.400 40.800 0.036 0.000 1.456 181 D HN 0.092 nan 8.370 nan 0.000 0.430 182 N N 0.942 119.643 118.700 0.003 0.000 2.780 182 N HA -0.217 4.524 4.740 0.003 0.000 0.248 182 N C -1.162 174.251 175.510 -0.160 0.000 1.102 182 N CA 0.534 53.552 53.050 -0.052 0.000 0.697 182 N CB -1.971 36.495 38.487 -0.034 0.000 1.028 182 N HN 0.637 nan 8.380 nan 0.000 0.554 183 H N 0.506 119.235 119.070 -0.568 0.000 2.886 183 H HA 0.087 4.644 4.556 0.003 0.000 0.329 183 H C 0.623 175.434 175.328 -0.861 0.000 1.044 183 H CA 0.220 55.744 56.048 -0.873 0.000 1.456 183 H CB 0.632 29.468 29.762 -1.543 0.000 1.464 183 H HN 0.250 nan 8.280 nan 0.000 0.573 184 K N 2.595 122.712 120.400 -0.471 0.000 2.205 184 K HA 0.181 4.503 4.320 0.003 0.000 0.279 184 K C -0.471 175.997 176.600 -0.221 0.000 1.027 184 K CA -0.747 55.357 56.287 -0.304 0.000 0.932 184 K CB 1.107 33.479 32.500 -0.214 0.000 1.032 184 K HN 0.387 nan 8.250 nan 0.000 0.466 185 D N 2.099 122.464 120.400 -0.060 0.000 2.256 185 D HA 0.252 4.894 4.640 0.003 0.000 0.246 185 D C -0.690 175.640 176.300 0.051 0.000 1.042 185 D CA -0.733 53.342 54.000 0.125 0.000 0.841 185 D CB 1.448 42.475 40.800 0.378 0.000 1.223 185 D HN 0.662 nan 8.370 nan 0.000 0.470 186 c N 2.278 120.913 118.600 0.059 0.000 2.742 186 c HA 0.301 4.873 4.570 0.003 0.000 0.283 186 c C 0.728 174.831 174.090 0.022 0.000 1.451 186 c CA -0.464 55.876 56.329 0.018 0.000 1.785 186 c CB -1.309 41.196 42.510 -0.008 0.000 2.664 186 c HN 0.424 nan 8.230 nan 0.000 0.544 187 S N 1.128 116.861 115.700 0.055 0.000 2.579 187 S HA 0.582 5.054 4.470 0.003 0.000 0.275 187 S C 0.737 175.311 174.600 -0.043 0.000 1.345 187 S CA 0.920 59.116 58.200 -0.007 0.000 1.031 187 S CB 0.914 64.112 63.200 -0.004 0.000 0.892 187 S HN 0.869 nan 8.310 nan 0.000 0.529 188 G N 0.510 109.251 108.800 -0.098 0.000 2.441 188 G HA2 0.425 4.387 3.960 0.003 0.000 0.225 188 G HA3 0.425 4.387 3.960 0.003 0.000 0.225 188 G C -1.853 172.974 174.900 -0.122 0.000 1.200 188 G CA -0.470 44.575 45.100 -0.091 0.000 0.947 188 G HN 0.715 nan 8.290 nan 0.000 0.484 189 V N 0.494 120.347 119.914 -0.102 0.000 2.638 189 V HA 0.688 4.810 4.120 0.003 0.000 0.306 189 V C -0.121 175.895 176.094 -0.130 0.000 1.052 189 V CA -0.634 61.584 62.300 -0.137 0.000 0.885 189 V CB 1.653 33.377 31.823 -0.164 0.000 0.999 189 V HN 0.843 nan 8.190 nan 0.000 0.424 190 S N 3.605 119.228 115.700 -0.129 0.000 2.410 190 S HA 0.587 5.059 4.470 0.003 0.000 0.304 190 S C -0.531 173.981 174.600 -0.146 0.000 1.095 190 S CA -0.396 57.736 58.200 -0.114 0.000 1.089 190 S CB 0.624 63.771 63.200 -0.089 0.000 0.968 190 S HN 0.499 nan 8.310 nan 0.000 0.480 191 V N 6.079 125.884 119.914 -0.182 0.000 2.427 191 V HA 0.321 4.443 4.120 0.003 0.000 0.286 191 V C 0.117 176.072 176.094 -0.232 0.000 1.034 191 V CA -0.798 61.333 62.300 -0.282 0.000 0.893 191 V CB 1.174 32.759 31.823 -0.398 0.000 0.982 191 V HN 0.922 nan 8.190 nan 0.000 0.452 192 H N 5.510 124.349 119.070 -0.385 0.000 2.652 192 H HA 0.498 5.056 4.556 0.003 0.000 0.298 192 H C -1.028 174.087 175.328 -0.355 0.000 1.076 192 H CA -0.879 54.976 56.048 -0.322 0.000 1.360 192 H CB 0.649 30.258 29.762 -0.256 0.000 1.421 192 H HN 0.378 nan 8.280 nan 0.000 0.464 193 L N 4.459 125.575 121.223 -0.179 0.000 2.325 193 L HA 0.395 4.737 4.340 0.003 0.000 0.278 193 L C 0.356 177.096 176.870 -0.216 0.000 1.023 193 L CA -0.328 54.314 54.840 -0.330 0.000 0.811 193 L CB 1.658 43.223 42.059 -0.824 0.000 1.249 193 L HN 0.679 nan 8.230 nan 0.000 0.431 194 T N 1.195 115.723 114.554 -0.043 0.000 2.916 194 T HA 0.438 4.790 4.350 0.003 0.000 0.305 194 T C 0.511 175.323 174.700 0.186 0.000 1.119 194 T CA -0.399 61.741 62.100 0.067 0.000 1.008 194 T CB 1.577 70.480 68.868 0.058 0.000 1.129 194 T HN 0.631 nan 8.240 nan 0.000 0.480 195 R N 1.629 122.243 120.500 0.190 0.000 2.312 195 R HA 0.337 4.679 4.340 0.003 0.000 0.205 195 R C 0.249 176.700 176.300 0.250 0.000 0.904 195 R CA 0.055 56.294 56.100 0.232 0.000 1.052 195 R CB 0.291 30.694 30.300 0.171 0.000 1.014 195 R HN 0.448 nan 8.270 nan 0.000 0.503 196 V N 3.852 123.855 119.914 0.148 0.000 2.450 196 V HA 0.094 4.216 4.120 0.003 0.000 0.281 196 V C -2.124 173.888 176.094 -0.136 0.000 1.019 196 V CA -1.425 60.892 62.300 0.028 0.000 1.062 196 V CB 0.572 32.375 31.823 -0.033 0.000 0.979 196 V HN 0.034 nan 8.190 nan 0.000 0.477 197 P HA 0.109 nan 4.420 nan 0.000 0.268 197 P C -0.392 176.482 177.300 -0.711 0.000 1.204 197 P CA -0.044 62.653 63.100 -0.673 0.000 0.768 197 P CB 0.393 31.986 31.700 -0.178 0.000 0.842 198 Q N 4.701 123.865 119.800 -1.059 0.000 2.235 198 Q HA 0.181 4.523 4.340 0.003 0.000 0.250 198 Q C -1.331 174.442 176.000 -0.378 0.000 0.909 198 Q CA -1.871 53.581 55.803 -0.585 0.000 0.910 198 Q CB 0.347 28.763 28.738 -0.537 0.000 1.223 198 Q HN 0.360 nan 8.270 nan 0.000 0.432 199 P HA -0.085 nan 4.420 nan 0.000 0.218 199 P C -0.015 177.181 177.300 -0.174 0.000 1.149 199 P CA 1.185 64.163 63.100 -0.203 0.000 0.817 199 P CB 0.458 32.046 31.700 -0.187 0.000 0.785 200 L N -0.021 121.085 121.223 -0.196 0.000 2.362 200 L HA 0.417 4.758 4.340 0.003 0.000 0.275 200 L C -0.023 176.803 176.870 -0.073 0.000 0.998 200 L CA -1.101 53.664 54.840 -0.126 0.000 0.820 200 L CB 2.187 44.077 42.059 -0.282 0.000 1.270 200 L HN -0.263 nan 8.230 nan 0.000 0.415 201 I N 2.495 123.101 120.570 0.060 0.000 2.336 201 I HA 0.431 4.603 4.170 0.003 0.000 0.292 201 I C 0.657 176.828 176.117 0.090 0.000 0.991 201 I CA -0.357 60.998 61.300 0.093 0.000 1.227 201 I CB 1.512 39.616 38.000 0.173 0.000 1.366 201 I HN 0.656 nan 8.210 nan 0.000 0.466 202 A N 4.946 127.689 122.820 -0.130 0.000 2.407 202 A HA 0.748 5.070 4.320 0.003 0.000 0.248 202 A C 0.502 177.845 177.584 -0.402 0.000 1.082 202 A CA 0.120 51.928 52.037 -0.381 0.000 0.785 202 A CB 0.491 18.828 19.000 -1.105 0.000 1.020 202 A HN 0.938 nan 8.150 nan 0.000 0.489 203 G N -0.623 107.807 108.800 -0.616 0.000 2.687 203 G HA2 0.568 4.530 3.960 0.003 0.000 0.291 203 G HA3 0.568 4.530 3.960 0.003 0.000 0.291 203 G C -1.424 173.041 174.900 -0.725 0.000 1.420 203 G CA -0.618 44.095 45.100 -0.645 0.000 0.796 203 G HN 0.739 nan 8.290 nan 0.000 0.485 204 M N 0.598 120.161 119.600 -0.062 0.000 2.197 204 M HA 0.552 5.034 4.480 0.003 0.000 0.301 204 M C -2.039 174.648 176.300 0.645 0.000 0.987 204 M CA -1.072 54.414 55.300 0.310 0.000 0.921 204 M CB 1.655 34.502 32.600 0.412 0.000 1.569 204 M HN 0.470 nan 8.290 nan 0.000 0.431 205 Y N 5.606 126.275 120.300 0.615 0.000 2.434 205 Y HA 0.610 5.162 4.550 0.003 0.000 0.341 205 Y C -1.604 174.471 175.900 0.292 0.000 0.965 205 Y CA -1.029 57.342 58.100 0.451 0.000 1.205 205 Y CB 0.811 39.486 38.460 0.357 0.000 1.121 205 Y HN 0.682 nan 8.280 nan 0.000 0.507 206 L N 7.273 128.630 121.223 0.223 0.000 2.265 206 L HA 0.521 4.863 4.340 0.003 0.000 0.289 206 L C -1.164 175.770 176.870 0.107 0.000 1.033 206 L CA -0.492 54.419 54.840 0.118 0.000 0.814 206 L CB 0.657 42.728 42.059 0.020 0.000 1.203 206 L HN 0.600 nan 8.230 nan 0.000 0.423 207 M N 7.958 127.638 119.600 0.133 0.000 2.129 207 M HA 0.499 4.981 4.480 0.003 0.000 0.348 207 M C -0.494 175.826 176.300 0.033 0.000 1.116 207 M CA -0.247 55.137 55.300 0.139 0.000 1.022 207 M CB 1.349 34.065 32.600 0.192 0.000 1.599 207 M HN 0.749 nan 8.290 nan 0.000 0.449 208 M N 1.012 120.637 119.600 0.041 0.000 2.378 208 M HA 0.592 5.074 4.480 0.003 0.000 0.289 208 M C -1.389 174.940 176.300 0.049 0.000 1.136 208 M CA -0.604 54.713 55.300 0.029 0.000 0.917 208 M CB 2.220 34.821 32.600 0.001 0.000 1.669 208 M HN 0.397 nan 8.290 nan 0.000 0.461 209 S N 1.875 117.610 115.700 0.059 0.000 2.580 209 S HA 0.416 4.888 4.470 0.003 0.000 0.274 209 S C 0.964 175.588 174.600 0.039 0.000 1.329 209 S CA -0.451 57.781 58.200 0.055 0.000 1.036 209 S CB 1.590 64.837 63.200 0.077 0.000 0.919 209 S HN 0.784 nan 8.310 nan 0.000 0.515 210 V N -1.071 118.860 119.914 0.029 0.000 3.371 210 V HA 0.181 4.303 4.120 0.003 0.000 0.246 210 V C 0.955 177.058 176.094 0.014 0.000 1.303 210 V CA 0.544 62.858 62.300 0.022 0.000 1.156 210 V CB -0.276 31.558 31.823 0.018 0.000 0.929 210 V HN 0.794 nan 8.190 nan 0.000 0.459 211 D N 0.530 120.935 120.400 0.008 0.000 2.369 211 D HA 0.096 4.738 4.640 0.003 0.000 0.211 211 D C 0.663 176.959 176.300 -0.006 0.000 1.077 211 D CA 0.233 54.231 54.000 -0.003 0.000 0.842 211 D CB -0.553 40.243 40.800 -0.007 0.000 0.947 211 D HN 0.399 nan 8.370 nan 0.000 0.509 212 T N 0.503 115.054 114.554 -0.005 0.000 2.908 212 T HA 0.291 4.643 4.350 0.003 0.000 0.301 212 T C 0.050 174.726 174.700 -0.041 0.000 1.019 212 T CA -0.080 62.005 62.100 -0.026 0.000 1.152 212 T CB 1.420 70.262 68.868 -0.043 0.000 0.966 212 T HN -0.059 nan 8.240 nan 0.000 0.540 213 V N 4.946 124.835 119.914 -0.042 0.000 2.577 213 V HA 0.432 4.553 4.120 0.003 0.000 0.303 213 V C -0.191 175.869 176.094 -0.057 0.000 1.042 213 V CA -0.806 61.474 62.300 -0.033 0.000 0.872 213 V CB 1.708 33.524 31.823 -0.011 0.000 0.998 213 V HN 0.773 nan 8.190 nan 0.000 0.423 214 I N 6.673 127.190 120.570 -0.088 0.000 2.359 214 I HA 0.378 4.549 4.170 0.003 0.000 0.284 214 I C -2.482 173.609 176.117 -0.043 0.000 1.018 214 I CA -1.948 59.302 61.300 -0.083 0.000 1.173 214 I CB 1.831 39.733 38.000 -0.165 0.000 1.326 214 I HN 0.390 nan 8.210 nan 0.000 0.462 215 P HA 0.113 nan 4.420 nan 0.000 0.269 215 P C -2.392 174.904 177.300 -0.007 0.000 1.209 215 P CA -1.105 61.990 63.100 -0.009 0.000 0.776 215 P CB -0.192 31.506 31.700 -0.003 0.000 0.876 216 P HA -0.034 nan 4.420 nan 0.000 0.268 216 P C 0.967 178.269 177.300 0.003 0.000 1.204 216 P CA 0.940 64.039 63.100 -0.002 0.000 0.768 216 P CB 0.209 31.908 31.700 -0.001 0.000 0.842 217 G N 2.040 110.844 108.800 0.007 0.000 2.257 217 G HA2 -0.316 3.645 3.960 0.003 0.000 0.267 217 G HA3 -0.316 3.645 3.960 0.003 0.000 0.267 217 G C 0.316 175.223 174.900 0.012 0.000 0.984 217 G CA 0.577 45.683 45.100 0.010 0.000 0.626 217 G HN 0.691 nan 8.290 nan 0.000 0.540 218 E N 1.055 121.262 120.200 0.012 0.000 2.493 218 E HA 0.307 4.658 4.350 0.003 0.000 0.255 218 E C 1.515 178.129 176.600 0.023 0.000 0.999 218 E CA 0.574 56.983 56.400 0.015 0.000 0.934 218 E CB 0.574 30.282 29.700 0.013 0.000 0.940 218 E HN 0.391 nan 8.360 nan 0.000 0.473 219 K N 2.942 123.353 120.400 0.020 0.000 2.026 219 K HA -0.039 4.283 4.320 0.003 0.000 0.208 219 K C -0.321 176.297 176.600 0.030 0.000 1.048 219 K CA 1.216 57.515 56.287 0.021 0.000 0.929 219 K CB 0.291 32.799 32.500 0.013 0.000 0.713 219 K HN 0.399 nan 8.250 nan 0.000 0.439 220 V N 1.757 121.689 119.914 0.029 0.000 2.569 220 V HA 0.274 4.396 4.120 0.003 0.000 0.301 220 V C -1.081 175.042 176.094 0.048 0.000 1.044 220 V CA -0.930 61.391 62.300 0.036 0.000 0.874 220 V CB 1.875 33.706 31.823 0.014 0.000 1.002 220 V HN -0.101 nan 8.190 nan 0.000 0.424 221 V N 4.171 124.140 119.914 0.091 0.000 2.444 221 V HA 0.451 4.573 4.120 0.003 0.000 0.294 221 V C -0.144 176.032 176.094 0.137 0.000 1.022 221 V CA -0.877 61.486 62.300 0.105 0.000 0.850 221 V CB 1.843 33.738 31.823 0.119 0.000 0.992 221 V HN 0.925 nan 8.190 nan 0.000 0.426 222 N N 2.411 121.149 118.700 0.064 0.000 2.479 222 N HA 0.663 5.404 4.740 0.003 0.000 0.285 222 N C -0.256 175.285 175.510 0.051 0.000 1.075 222 N CA -0.299 52.766 53.050 0.025 0.000 0.967 222 N CB 1.562 40.025 38.487 -0.041 0.000 1.137 222 N HN 0.896 nan 8.380 nan 0.000 0.472 223 A N 1.915 124.781 122.820 0.077 0.000 2.271 223 A HA 0.379 4.700 4.320 0.003 0.000 0.317 223 A C -1.072 176.476 177.584 -0.059 0.000 1.245 223 A CA -0.736 51.339 52.037 0.064 0.000 0.857 223 A CB 0.458 19.599 19.000 0.235 0.000 1.175 223 A HN 0.562 nan 8.150 nan 0.000 0.512 224 D N 1.638 121.925 120.400 -0.188 0.000 2.248 224 D HA 0.654 5.295 4.640 0.003 0.000 0.246 224 D C -0.613 175.591 176.300 -0.159 0.000 1.027 224 D CA 0.200 53.959 54.000 -0.402 0.000 0.853 224 D CB 1.800 41.879 40.800 -1.203 0.000 1.243 224 D HN 0.417 nan 8.370 nan 0.000 0.462 225 I N 0.899 121.510 120.570 0.068 0.000 2.533 225 I HA 0.386 4.557 4.170 0.003 0.000 0.290 225 I C -0.582 175.741 176.117 0.344 0.000 1.056 225 I CA -0.648 60.757 61.300 0.174 0.000 1.057 225 I CB 2.022 40.117 38.000 0.159 0.000 1.240 225 I HN 0.304 nan 8.210 nan 0.000 0.423 226 S N 4.407 120.268 115.700 0.268 0.000 2.603 226 S HA 0.705 5.177 4.470 0.003 0.000 0.274 226 S C -1.129 173.559 174.600 0.146 0.000 1.168 226 S CA -0.645 57.698 58.200 0.237 0.000 0.963 226 S CB 1.225 64.609 63.200 0.308 0.000 1.078 226 S HN 0.637 nan 8.310 nan 0.000 0.477 227 c N 2.175 120.848 118.600 0.121 0.000 2.848 227 c HA 0.724 5.296 4.570 0.003 0.000 0.317 227 c C -0.149 173.964 174.090 0.039 0.000 1.260 227 c CA -0.622 55.765 56.329 0.096 0.000 1.656 227 c CB 1.839 44.449 42.510 0.165 0.000 2.174 227 c HN 1.026 nan 8.230 nan 0.000 0.479 228 Q N 0.358 120.156 119.800 -0.004 0.000 2.235 228 Q HA 0.383 4.724 4.340 0.003 0.000 0.250 228 Q C -1.501 174.458 176.000 -0.070 0.000 0.909 228 Q CA -0.235 55.532 55.803 -0.060 0.000 0.910 228 Q CB 0.781 29.457 28.738 -0.102 0.000 1.223 228 Q HN 0.720 nan 8.270 nan 0.000 0.432 229 Y N 3.219 123.385 120.300 -0.223 0.000 2.365 229 Y HA 0.216 4.768 4.550 0.003 0.000 0.340 229 Y C -0.194 175.398 175.900 -0.514 0.000 1.016 229 Y CA 0.352 58.302 58.100 -0.250 0.000 1.196 229 Y CB 0.803 39.124 38.460 -0.232 0.000 1.167 229 Y HN 0.665 nan 8.280 nan 0.000 0.509 230 K N 5.778 125.603 120.400 -0.957 0.000 2.592 230 K HA 0.244 4.565 4.320 0.003 0.000 0.203 230 K C -0.723 175.418 176.600 -0.764 0.000 1.070 230 K CA -0.123 55.432 56.287 -1.221 0.000 1.062 230 K CB 0.397 32.443 32.500 -0.758 0.000 0.814 230 K HN 0.600 nan 8.250 nan 0.000 0.502 231 M N -0.369 118.725 119.600 -0.844 0.000 2.861 231 M HA 0.317 4.799 4.480 0.003 0.000 0.294 231 M C 0.139 176.462 176.300 0.038 0.000 1.185 231 M CA -0.949 54.144 55.300 -0.345 0.000 0.809 231 M CB 0.065 32.431 32.600 -0.391 0.000 1.722 231 M HN -0.119 nan 8.290 nan 0.000 0.496 232 Y N 0.754 121.114 120.300 0.100 0.000 2.511 232 Y HA 0.091 4.642 4.550 0.002 0.000 0.347 232 Y C -1.641 174.385 175.900 0.210 0.000 1.257 232 Y CA -0.568 57.580 58.100 0.081 0.000 1.469 232 Y CB -0.621 37.805 38.460 -0.057 0.000 1.353 232 Y HN 0.320 nan 8.280 nan 0.000 0.617 233 P HA 0.010 nan 4.420 nan 0.000 0.265 233 P C -0.669 176.669 177.300 0.064 0.000 1.193 233 P CA 0.200 63.361 63.100 0.102 0.000 0.765 233 P CB 0.260 31.999 31.700 0.066 0.000 0.823 234 M N 1.974 121.459 119.600 -0.191 0.000 2.578 234 M HA 0.571 5.053 4.480 0.003 0.000 0.321 234 M C -1.078 174.985 176.300 -0.395 0.000 1.182 234 M CA -0.397 54.781 55.300 -0.203 0.000 0.965 234 M CB 1.889 34.245 32.600 -0.406 0.000 1.694 234 M HN 0.208 nan 8.290 nan 0.000 0.461 235 H N 0.888 119.780 119.070 -0.297 0.000 2.587 235 H HA 0.519 5.077 4.556 0.003 0.000 0.325 235 H C -1.031 174.195 175.328 -0.169 0.000 1.012 235 H CA -0.473 55.356 56.048 -0.364 0.000 1.213 235 H CB 1.735 31.063 29.762 -0.722 0.000 1.431 235 H HN 0.557 nan 8.280 nan 0.000 0.492 236 V N 5.655 125.588 119.914 0.032 0.000 2.508 236 V HA -0.033 4.089 4.120 0.003 0.000 0.281 236 V C 0.492 176.711 176.094 0.209 0.000 1.041 236 V CA 0.417 62.773 62.300 0.092 0.000 1.016 236 V CB -0.403 31.441 31.823 0.036 0.000 0.984 236 V HN 0.852 nan 8.190 nan 0.000 0.478 237 F N 2.085 122.131 119.950 0.160 0.000 2.767 237 F HA 0.870 5.399 4.527 0.003 0.000 0.323 237 F C 0.393 176.307 175.800 0.190 0.000 1.091 237 F CA -0.001 58.105 58.000 0.178 0.000 1.192 237 F CB 0.219 39.343 39.000 0.208 0.000 1.056 237 F HN 0.483 nan 8.300 nan 0.000 0.571 238 A N 0.648 123.356 122.820 -0.187 0.000 2.608 238 A HA 0.688 5.009 4.320 0.003 0.000 0.292 238 A C -2.037 175.698 177.584 0.251 0.000 1.066 238 A CA -0.635 51.421 52.037 0.031 0.000 0.676 238 A CB 0.902 19.866 19.000 -0.060 0.000 1.277 238 A HN 0.573 nan 8.150 nan 0.000 0.413 239 Y N -0.661 119.834 120.300 0.325 0.000 2.562 239 Y HA 0.887 5.438 4.550 0.003 0.000 0.345 239 Y C -0.730 175.286 175.900 0.193 0.000 1.045 239 Y CA -0.985 57.319 58.100 0.340 0.000 1.028 239 Y CB 1.429 39.994 38.460 0.175 0.000 1.297 239 Y HN 0.924 nan 8.280 nan 0.000 0.463 240 R N 2.524 123.024 120.500 -0.001 0.000 2.686 240 R HA 0.777 5.118 4.340 0.003 0.000 0.283 240 R C -1.739 174.656 176.300 0.157 0.000 0.978 240 R CA -0.961 54.929 56.100 -0.350 0.000 0.897 240 R CB 2.409 31.909 30.300 -1.333 0.000 1.192 240 R HN 1.016 nan 8.270 nan 0.000 0.457 241 V N 0.563 120.583 119.914 0.176 0.000 2.769 241 V HA 0.668 4.790 4.120 0.003 0.000 0.312 241 V C -1.317 174.922 176.094 0.242 0.000 1.058 241 V CA -0.540 61.895 62.300 0.226 0.000 0.952 241 V CB 1.615 33.539 31.823 0.168 0.000 1.019 241 V HN 0.982 nan 8.190 nan 0.000 0.445 242 H N 0.979 120.140 119.070 0.152 0.000 2.865 242 H HA 0.797 5.355 4.556 0.003 0.000 0.362 242 H C -0.778 174.616 175.328 0.109 0.000 1.114 242 H CA 0.305 56.441 56.048 0.147 0.000 1.208 242 H CB 2.263 32.180 29.762 0.258 0.000 1.727 242 H HN 1.094 nan 8.280 nan 0.000 0.534 243 T N 2.800 117.047 114.554 -0.512 0.000 2.840 243 T HA 0.257 4.609 4.350 0.003 0.000 0.317 243 T C -0.669 173.897 174.700 -0.223 0.000 1.401 243 T CA -0.675 61.252 62.100 -0.288 0.000 1.028 243 T CB 1.006 69.828 68.868 -0.077 0.000 1.317 243 T HN 0.753 nan 8.240 nan 0.000 0.495 244 H N -0.025 118.999 119.070 -0.078 0.000 3.109 244 H HA 0.383 4.941 4.556 0.003 0.000 0.190 244 H C 1.070 176.470 175.328 0.120 0.000 1.535 244 H CA -0.685 55.375 56.048 0.020 0.000 1.670 244 H CB 0.412 30.193 29.762 0.032 0.000 1.373 244 H HN 0.607 nan 8.280 nan 0.000 0.920 245 H N 0.025 119.185 119.070 0.151 0.000 2.546 245 H HA -0.008 4.550 4.556 0.003 0.000 0.277 245 H C 1.419 176.803 175.328 0.094 0.000 1.004 245 H CA 0.589 56.690 56.048 0.087 0.000 1.231 245 H CB 0.293 30.087 29.762 0.053 0.000 1.382 245 H HN 0.279 nan 8.280 nan 0.000 0.580 246 L N -0.196 121.165 121.223 0.230 0.000 2.585 246 L HA 0.179 4.521 4.340 0.003 0.000 0.226 246 L C 1.347 178.392 176.870 0.292 0.000 1.113 246 L CA -0.321 54.656 54.840 0.228 0.000 0.876 246 L CB 0.378 42.555 42.059 0.197 0.000 1.072 246 L HN 0.058 nan 8.230 nan 0.000 0.468 247 G N -0.018 108.918 108.800 0.228 0.000 2.380 247 G HA2 0.183 4.145 3.960 0.003 0.000 0.262 247 G HA3 0.183 4.145 3.960 0.003 0.000 0.262 247 G C 0.585 175.432 174.900 -0.087 0.000 1.243 247 G CA -0.296 44.782 45.100 -0.037 0.000 0.865 247 G HN -0.063 nan 8.290 nan 0.000 0.513 248 K N 1.032 121.345 120.400 -0.145 0.000 2.190 248 K HA 0.194 4.515 4.320 0.003 0.000 0.202 248 K C 0.399 176.930 176.600 -0.116 0.000 1.045 248 K CA 0.328 56.555 56.287 -0.100 0.000 0.976 248 K CB 0.547 33.003 32.500 -0.074 0.000 0.849 248 K HN 0.343 nan 8.250 nan 0.000 0.468 249 V N 0.872 120.690 119.914 -0.160 0.000 3.048 249 V HA 0.376 4.497 4.120 0.003 0.000 0.303 249 V C -1.814 174.189 176.094 -0.152 0.000 1.214 249 V CA -0.828 61.394 62.300 -0.129 0.000 0.984 249 V CB 2.465 34.232 31.823 -0.093 0.000 1.054 249 V HN -0.142 nan 8.190 nan 0.000 0.430 250 V N 4.242 124.093 119.914 -0.106 0.000 2.656 250 V HA 0.814 4.935 4.120 0.003 0.000 0.307 250 V C -0.361 175.686 176.094 -0.079 0.000 1.051 250 V CA -0.362 61.886 62.300 -0.086 0.000 0.893 250 V CB 2.146 33.937 31.823 -0.054 0.000 0.999 250 V HN 0.927 nan 8.190 nan 0.000 0.426 251 S N 1.882 117.552 115.700 -0.050 0.000 2.548 251 S HA 0.847 5.319 4.470 0.003 0.000 0.276 251 S C -0.074 174.480 174.600 -0.076 0.000 1.129 251 S CA -0.605 57.526 58.200 -0.115 0.000 0.931 251 S CB 2.089 65.302 63.200 0.021 0.000 1.068 251 S HN 1.190 nan 8.310 nan 0.000 0.480 252 G N 1.334 109.948 108.800 -0.309 0.000 2.566 252 G HA2 0.709 4.671 3.960 0.003 0.000 0.311 252 G HA3 0.709 4.671 3.960 0.003 0.000 0.311 252 G C -1.915 172.770 174.900 -0.359 0.000 1.322 252 G CA -0.440 44.565 45.100 -0.158 0.000 0.969 252 G HN 0.484 nan 8.290 nan 0.000 0.490 253 Y N 0.004 120.328 120.300 0.040 0.000 2.576 253 Y HA 0.603 5.155 4.550 0.003 0.000 0.346 253 Y C 0.417 176.256 175.900 -0.101 0.000 1.018 253 Y CA -1.071 57.050 58.100 0.035 0.000 1.050 253 Y CB 2.260 40.882 38.460 0.271 0.000 1.280 253 Y HN 0.535 nan 8.280 nan 0.000 0.474 254 R N 1.462 121.977 120.500 0.026 0.000 2.368 254 R HA 0.723 5.064 4.340 0.003 0.000 0.302 254 R C -1.865 174.319 176.300 -0.193 0.000 1.002 254 R CA -0.501 55.524 56.100 -0.124 0.000 0.929 254 R CB 0.840 31.052 30.300 -0.146 0.000 1.073 254 R HN 0.571 nan 8.270 nan 0.000 0.464 255 V N 5.351 125.060 119.914 -0.342 0.000 2.378 255 V HA 0.470 4.592 4.120 0.003 0.000 0.288 255 V C -0.266 175.635 176.094 -0.322 0.000 1.016 255 V CA -0.767 61.237 62.300 -0.493 0.000 0.840 255 V CB 1.331 32.657 31.823 -0.829 0.000 0.994 255 V HN 0.747 nan 8.190 nan 0.000 0.431 256 R N 4.392 124.743 120.500 -0.248 0.000 2.473 256 R HA 0.381 4.723 4.340 0.003 0.000 0.303 256 R C -0.111 176.107 176.300 -0.137 0.000 1.002 256 R CA -0.426 55.575 56.100 -0.164 0.000 0.884 256 R CB 0.658 30.885 30.300 -0.123 0.000 1.173 256 R HN 0.835 nan 8.270 nan 0.000 0.464 257 N N 3.122 121.749 118.700 -0.122 0.000 2.727 257 N HA -0.204 4.538 4.740 0.003 0.000 0.249 257 N C 0.357 175.805 175.510 -0.103 0.000 1.048 257 N CA 1.425 54.419 53.050 -0.093 0.000 0.714 257 N CB -0.907 37.543 38.487 -0.061 0.000 0.959 257 N HN 1.118 nan 8.380 nan 0.000 0.544 258 G N -0.177 108.513 108.800 -0.182 0.000 2.179 258 G HA2 -0.359 3.603 3.960 0.003 0.000 0.257 258 G HA3 -0.359 3.603 3.960 0.003 0.000 0.257 258 G C -0.153 174.654 174.900 -0.154 0.000 1.010 258 G CA 0.843 45.829 45.100 -0.190 0.000 0.736 258 G HN 0.698 nan 8.290 nan 0.000 0.513 259 Q N -0.479 119.206 119.800 -0.191 0.000 2.381 259 Q HA 0.513 4.854 4.340 0.003 0.000 0.263 259 Q C -0.374 175.568 176.000 -0.098 0.000 1.030 259 Q CA -1.160 54.598 55.803 -0.075 0.000 0.772 259 Q CB 0.494 29.210 28.738 -0.038 0.000 1.232 259 Q HN 0.324 nan 8.270 nan 0.000 0.476 260 W N 3.301 124.541 121.300 -0.100 0.000 2.529 260 W HA 0.211 4.873 4.660 0.003 0.000 0.319 260 W C -0.098 176.451 176.519 0.050 0.000 1.362 260 W CA -0.168 57.125 57.345 -0.087 0.000 1.348 260 W CB 0.829 30.114 29.460 -0.292 0.000 1.403 260 W HN 0.360 nan 8.180 nan 0.000 0.519 261 T N 5.343 120.051 114.554 0.257 0.000 2.756 261 T HA 0.271 4.622 4.350 0.003 0.000 0.290 261 T C -0.481 174.347 174.700 0.213 0.000 0.985 261 T CA -0.721 61.487 62.100 0.179 0.000 0.955 261 T CB 0.591 69.487 68.868 0.046 0.000 0.930 261 T HN 0.179 nan 8.240 nan 0.000 0.451 262 L N 4.876 126.198 121.223 0.164 0.000 2.462 262 L HA 0.315 4.656 4.340 0.003 0.000 0.272 262 L C 0.684 177.465 176.870 -0.148 0.000 1.166 262 L CA 0.574 55.344 54.840 -0.117 0.000 0.880 262 L CB 0.031 42.024 42.059 -0.110 0.000 1.142 262 L HN 0.707 nan 8.230 nan 0.000 0.473 263 I N 3.244 123.643 120.570 -0.285 0.000 2.685 263 I HA 0.321 4.493 4.170 0.003 0.000 0.251 263 I C 0.997 176.890 176.117 -0.375 0.000 1.102 263 I CA 0.573 61.744 61.300 -0.216 0.000 1.442 263 I CB -0.030 37.860 38.000 -0.182 0.000 1.194 263 I HN 0.735 nan 8.210 nan 0.000 0.448 264 G N 0.837 109.238 108.800 -0.666 0.000 2.766 264 G HA2 0.624 4.586 3.960 0.003 0.000 0.297 264 G HA3 0.624 4.586 3.960 0.003 0.000 0.297 264 G C -1.497 172.897 174.900 -0.843 0.000 1.431 264 G CA -0.476 43.856 45.100 -1.280 0.000 1.042 264 G HN 0.004 nan 8.290 nan 0.000 0.542 265 R N 0.956 121.107 120.500 -0.582 0.000 2.515 265 R HA 0.652 4.994 4.340 0.003 0.000 0.291 265 R C -1.347 174.872 176.300 -0.136 0.000 1.046 265 R CA -0.637 55.288 56.100 -0.291 0.000 0.914 265 R CB 2.011 32.178 30.300 -0.222 0.000 1.191 265 R HN 0.573 nan 8.270 nan 0.000 0.435 266 Q N 2.088 121.846 119.800 -0.071 0.000 2.435 266 Q HA 0.303 4.644 4.340 0.003 0.000 0.282 266 Q C -1.765 174.203 176.000 -0.055 0.000 1.020 266 Q CA -0.824 54.957 55.803 -0.036 0.000 0.820 266 Q CB 1.743 30.529 28.738 0.080 0.000 1.436 266 Q HN 0.549 nan 8.270 nan 0.000 0.395 267 N N 3.056 121.711 118.700 -0.075 0.000 2.411 267 N HA 0.229 4.971 4.740 0.003 0.000 0.259 267 N C -1.939 173.542 175.510 -0.048 0.000 1.103 267 N CA -1.579 51.430 53.050 -0.067 0.000 0.954 267 N CB 1.195 39.641 38.487 -0.070 0.000 1.085 267 N HN 0.449 nan 8.380 nan 0.000 0.485 268 P HA -0.030 nan 4.420 nan 0.000 0.242 268 P C 0.268 177.550 177.300 -0.029 0.000 1.197 268 P CA 0.749 63.833 63.100 -0.028 0.000 0.765 268 P CB 0.549 32.217 31.700 -0.054 0.000 0.936 269 Q N -0.913 118.858 119.800 -0.048 0.000 2.403 269 Q HA 0.141 4.483 4.340 0.003 0.000 0.203 269 Q C 0.594 176.580 176.000 -0.023 0.000 0.932 269 Q CA -0.013 55.755 55.803 -0.058 0.000 0.945 269 Q CB -0.178 28.506 28.738 -0.090 0.000 1.045 269 Q HN 0.275 nan 8.270 nan 0.000 0.511 270 L N 1.436 122.652 121.223 -0.012 0.000 2.439 270 L HA 0.339 4.681 4.340 0.003 0.000 0.259 270 L C -2.047 174.851 176.870 0.047 0.000 1.129 270 L CA -2.189 52.654 54.840 0.005 0.000 0.803 270 L CB -0.158 41.885 42.059 -0.028 0.000 1.161 270 L HN -0.121 nan 8.230 nan 0.000 0.462 271 P HA -0.001 nan 4.420 nan 0.000 0.263 271 P C -1.046 176.270 177.300 0.026 0.000 1.175 271 P CA 0.195 63.310 63.100 0.025 0.000 0.761 271 P CB 0.146 31.799 31.700 -0.078 0.000 0.794 272 Q N 1.481 121.248 119.800 -0.054 0.000 3.135 272 Q HA 0.427 4.769 4.340 0.003 0.000 0.344 272 Q C 0.274 176.074 176.000 -0.333 0.000 1.321 272 Q CA -0.506 55.232 55.803 -0.109 0.000 1.050 272 Q CB 0.327 29.027 28.738 -0.064 0.000 1.498 272 Q HN 0.490 nan 8.270 nan 0.000 0.503 273 A N 0.370 122.923 122.820 -0.444 0.000 2.257 273 A HA 0.509 4.830 4.320 0.003 0.000 0.290 273 A C -0.622 176.470 177.584 -0.820 0.000 1.201 273 A CA -0.424 51.204 52.037 -0.681 0.000 0.863 273 A CB 0.421 18.927 19.000 -0.822 0.000 1.256 273 A HN 0.442 nan 8.150 nan 0.000 0.506 274 F N 0.484 120.071 119.950 -0.606 0.000 2.413 274 F HA 0.378 4.907 4.527 0.003 0.000 0.359 274 F C -0.513 174.902 175.800 -0.641 0.000 1.122 274 F CA 0.628 58.328 58.000 -0.500 0.000 1.160 274 F CB 0.252 39.067 39.000 -0.309 0.000 1.146 274 F HN 0.329 nan 8.300 nan 0.000 0.514 275 Y N 4.919 124.964 120.300 -0.425 0.000 2.299 275 Y HA 0.325 4.877 4.550 0.003 0.000 0.326 275 Y C -1.894 173.850 175.900 -0.259 0.000 1.164 275 Y CA -2.654 55.196 58.100 -0.417 0.000 1.234 275 Y CB 0.315 38.403 38.460 -0.621 0.000 1.219 275 Y HN 0.381 nan 8.280 nan 0.000 0.497 276 P HA 0.087 nan 4.420 nan 0.000 0.277 276 P C -0.651 176.801 177.300 0.254 0.000 1.240 276 P CA -0.231 62.975 63.100 0.178 0.000 0.798 276 P CB 1.336 33.132 31.700 0.160 0.000 0.979 277 V N 3.230 123.309 119.914 0.274 0.000 2.614 277 V HA -0.038 4.084 4.120 0.003 0.000 0.291 277 V C 1.797 177.965 176.094 0.122 0.000 1.049 277 V CA 0.181 62.631 62.300 0.250 0.000 1.038 277 V CB 0.331 32.289 31.823 0.225 0.000 0.980 277 V HN 0.593 nan 8.190 nan 0.000 0.481 278 E N 3.816 124.034 120.200 0.030 0.000 2.035 278 E HA -0.197 4.155 4.350 0.003 0.000 0.204 278 E C 0.208 176.588 176.600 -0.366 0.000 1.025 278 E CA 1.758 58.015 56.400 -0.238 0.000 0.835 278 E CB -0.430 29.042 29.700 -0.379 0.000 0.764 278 E HN 0.879 nan 8.360 nan 0.000 0.457 279 H N 0.154 119.280 119.070 0.095 0.000 2.646 279 H HA 0.448 5.006 4.556 0.003 0.000 0.328 279 H C -2.479 172.914 175.328 0.109 0.000 0.998 279 H CA -2.752 53.351 56.048 0.091 0.000 1.225 279 H CB 1.250 31.053 29.762 0.067 0.000 1.457 279 H HN -0.025 nan 8.280 nan 0.000 0.505 280 P HA -0.041 nan 4.420 nan 0.000 0.262 280 P C -0.480 176.941 177.300 0.202 0.000 1.199 280 P CA 0.051 63.288 63.100 0.229 0.000 0.763 280 P CB 0.543 32.392 31.700 0.249 0.000 0.790 281 V N 4.786 124.781 119.914 0.135 0.000 2.394 281 V HA 0.194 4.315 4.120 0.003 0.000 0.282 281 V C 0.425 176.466 176.094 -0.089 0.000 1.031 281 V CA -0.520 61.802 62.300 0.036 0.000 0.881 281 V CB 1.434 33.257 31.823 -0.001 0.000 0.982 281 V HN 0.603 nan 8.190 nan 0.000 0.451 282 D N 5.111 125.401 120.400 -0.183 0.000 2.225 282 D HA 0.363 5.005 4.640 0.003 0.000 0.248 282 D C -0.784 175.280 176.300 -0.394 0.000 1.096 282 D CA -0.261 53.444 54.000 -0.491 0.000 0.863 282 D CB 2.231 42.698 40.800 -0.556 0.000 1.156 282 D HN 0.223 nan 8.370 nan 0.000 0.450 283 V N 2.545 122.149 119.914 -0.516 0.000 2.459 283 V HA 0.421 4.543 4.120 0.003 0.000 0.295 283 V C 0.301 176.010 176.094 -0.641 0.000 1.029 283 V CA -0.442 61.500 62.300 -0.595 0.000 0.874 283 V CB 1.688 33.029 31.823 -0.803 0.000 0.985 283 V HN 0.716 nan 8.190 nan 0.000 0.438 284 T N 3.873 118.207 114.554 -0.368 0.000 2.906 284 T HA 0.460 4.812 4.350 0.003 0.000 0.295 284 T C -0.524 174.268 174.700 0.153 0.000 1.061 284 T CA -0.436 61.620 62.100 -0.074 0.000 1.000 284 T CB 1.407 70.248 68.868 -0.044 0.000 1.103 284 T HN 0.420 nan 8.240 nan 0.000 0.486 285 F N 2.601 122.635 119.950 0.141 0.000 2.460 285 F HA 0.269 4.797 4.527 0.002 0.000 0.413 285 F C 1.428 177.237 175.800 0.016 0.000 0.967 285 F CA 2.020 60.067 58.000 0.079 0.000 1.122 285 F CB -0.409 38.553 39.000 -0.064 0.000 0.927 285 F HN 0.863 nan 8.300 nan 0.000 0.527 286 G N 3.308 112.134 108.800 0.043 0.000 2.339 286 G HA2 -0.230 3.732 3.960 0.003 0.000 0.209 286 G HA3 -0.230 3.732 3.960 0.003 0.000 0.209 286 G C 0.108 174.988 174.900 -0.033 0.000 1.015 286 G CA -0.126 45.011 45.100 0.062 0.000 0.635 286 G HN 0.597 nan 8.290 nan 0.000 0.499 287 D N 0.482 120.855 120.400 -0.045 0.000 2.354 287 D HA 0.512 5.154 4.640 0.003 0.000 0.238 287 D C 0.582 176.808 176.300 -0.122 0.000 1.250 287 D CA 0.483 54.415 54.000 -0.114 0.000 0.911 287 D CB 0.872 41.571 40.800 -0.169 0.000 1.163 287 D HN 0.361 nan 8.370 nan 0.000 0.456 288 I N 0.807 121.268 120.570 -0.182 0.000 2.466 288 I HA 0.198 4.370 4.170 0.003 0.000 0.289 288 I C -0.553 175.434 176.117 -0.216 0.000 1.026 288 I CA -0.645 60.547 61.300 -0.180 0.000 1.078 288 I CB 1.503 39.368 38.000 -0.225 0.000 1.249 288 I HN -0.009 nan 8.210 nan 0.000 0.429 289 L N 6.163 127.291 121.223 -0.159 0.000 2.292 289 L HA 0.763 5.104 4.340 0.003 0.000 0.284 289 L C 0.097 176.934 176.870 -0.054 0.000 1.065 289 L CA -0.169 54.577 54.840 -0.157 0.000 0.806 289 L CB 1.308 43.213 42.059 -0.257 0.000 1.175 289 L HN 0.667 nan 8.230 nan 0.000 0.431 290 A N 2.890 125.705 122.820 -0.008 0.000 2.414 290 A HA 0.957 5.279 4.320 0.003 0.000 0.306 290 A C -0.970 176.816 177.584 0.336 0.000 1.054 290 A CA -0.420 51.706 52.037 0.148 0.000 0.724 290 A CB 1.799 20.708 19.000 -0.152 0.000 1.267 290 A HN 0.742 nan 8.150 nan 0.000 0.418 291 A N 1.365 124.450 122.820 0.441 0.000 2.475 291 A HA 0.886 5.208 4.320 0.003 0.000 0.301 291 A C -0.483 177.324 177.584 0.371 0.000 1.059 291 A CA -0.646 51.602 52.037 0.351 0.000 0.710 291 A CB 1.383 20.505 19.000 0.202 0.000 1.288 291 A HN 1.124 nan 8.150 nan 0.000 0.408 292 R N 1.248 121.904 120.500 0.260 0.000 2.538 292 R HA 0.601 4.943 4.340 0.003 0.000 0.292 292 R C -1.747 174.551 176.300 -0.003 0.000 1.008 292 R CA -0.276 55.904 56.100 0.133 0.000 0.896 292 R CB 1.297 31.701 30.300 0.174 0.000 1.187 292 R HN 0.760 nan 8.270 nan 0.000 0.440 293 c N 4.002 122.544 118.600 -0.097 0.000 2.319 293 c HA 0.531 5.103 4.570 0.003 0.000 0.335 293 c C -0.068 173.770 174.090 -0.419 0.000 1.274 293 c CA -0.681 55.450 56.329 -0.331 0.000 1.806 293 c CB 1.116 43.334 42.510 -0.487 0.000 2.329 293 c HN 0.530 nan 8.230 nan 0.000 0.524 294 V N 3.974 123.620 119.914 -0.448 0.000 2.394 294 V HA 0.538 4.659 4.120 0.003 0.000 0.282 294 V C -0.454 175.377 176.094 -0.440 0.000 1.031 294 V CA -0.069 62.043 62.300 -0.312 0.000 0.881 294 V CB 0.803 32.534 31.823 -0.154 0.000 0.982 294 V HN 0.680 nan 8.190 nan 0.000 0.451 295 F N 1.591 121.528 119.950 -0.022 0.000 2.579 295 F HA 0.751 5.279 4.527 0.003 0.000 0.324 295 F C 0.494 176.285 175.800 -0.015 0.000 1.058 295 F CA -0.541 57.447 58.000 -0.021 0.000 0.944 295 F CB 2.502 41.487 39.000 -0.025 0.000 1.245 295 F HN 0.361 nan 8.300 nan 0.000 0.477 296 T N -0.043 114.644 114.554 0.223 0.000 2.907 296 T HA 0.514 4.865 4.350 0.003 0.000 0.292 296 T C 0.442 175.196 174.700 0.090 0.000 1.043 296 T CA -0.604 61.566 62.100 0.116 0.000 1.003 296 T CB 1.779 70.691 68.868 0.073 0.000 1.084 296 T HN 0.793 nan 8.240 nan 0.000 0.483 297 G N 0.573 109.403 108.800 0.050 0.000 3.502 297 G HA2 0.228 4.190 3.960 0.003 0.000 0.267 297 G HA3 0.228 4.190 3.960 0.003 0.000 0.267 297 G C 0.088 175.002 174.900 0.023 0.000 1.090 297 G CA -0.289 44.826 45.100 0.024 0.000 0.795 297 G HN 0.642 nan 8.290 nan 0.000 0.535 298 E N 0.102 120.321 120.200 0.031 0.000 2.344 298 E HA 0.419 4.770 4.350 0.003 0.000 0.270 298 E C 1.189 177.805 176.600 0.027 0.000 1.021 298 E CA 0.653 57.068 56.400 0.025 0.000 0.887 298 E CB 0.826 30.541 29.700 0.024 0.000 0.997 298 E HN 0.247 nan 8.360 nan 0.000 0.429 299 G N 3.223 112.035 108.800 0.020 0.000 2.157 299 G HA2 -0.223 3.739 3.960 0.003 0.000 0.248 299 G HA3 -0.223 3.739 3.960 0.003 0.000 0.248 299 G C -0.022 174.886 174.900 0.013 0.000 0.979 299 G CA -0.407 44.704 45.100 0.019 0.000 0.650 299 G HN 0.328 nan 8.290 nan 0.000 0.529 300 R N 0.078 120.583 120.500 0.010 0.000 2.387 300 R HA 0.615 4.957 4.340 0.003 0.000 0.314 300 R C 1.064 177.364 176.300 -0.000 0.000 0.958 300 R CA 0.073 56.173 56.100 0.001 0.000 0.846 300 R CB 1.222 31.520 30.300 -0.004 0.000 1.147 300 R HN 0.174 nan 8.270 nan 0.000 0.447 301 T N 0.920 115.472 114.554 -0.003 0.000 2.896 301 T HA 0.039 4.391 4.350 0.003 0.000 0.263 301 T C 0.073 174.772 174.700 -0.002 0.000 1.050 301 T CA 1.385 63.484 62.100 -0.002 0.000 1.140 301 T CB 0.415 69.282 68.868 -0.002 0.000 0.877 301 T HN 0.562 nan 8.240 nan 0.000 0.457 302 E N -0.268 119.929 120.200 -0.004 0.000 2.355 302 E HA 0.706 5.057 4.350 0.003 0.000 0.261 302 E C -0.824 175.772 176.600 -0.006 0.000 0.943 302 E CA -0.921 55.478 56.400 -0.002 0.000 0.806 302 E CB 1.776 31.478 29.700 0.002 0.000 1.286 302 E HN 0.325 nan 8.360 nan 0.000 0.424 303 A N 0.539 123.359 122.820 0.001 0.000 2.386 303 A HA 0.411 4.733 4.320 0.003 0.000 0.248 303 A C -0.342 177.234 177.584 -0.012 0.000 1.082 303 A CA 0.023 52.058 52.037 -0.002 0.000 0.789 303 A CB 0.311 19.318 19.000 0.012 0.000 1.025 303 A HN 0.445 nan 8.150 nan 0.000 0.490 304 T N 1.668 116.189 114.554 -0.054 0.000 2.841 304 T HA 0.628 4.980 4.350 0.003 0.000 0.283 304 T C -0.412 174.212 174.700 -0.126 0.000 1.000 304 T CA -0.277 61.742 62.100 -0.135 0.000 0.977 304 T CB 1.065 69.831 68.868 -0.170 0.000 0.979 304 T HN 0.941 nan 8.240 nan 0.000 0.446 305 H N 0.387 119.387 119.070 -0.116 0.000 2.869 305 H HA 0.712 5.270 4.556 0.003 0.000 0.342 305 H C -0.543 174.707 175.328 -0.130 0.000 1.250 305 H CA -1.426 54.548 56.048 -0.123 0.000 1.217 305 H CB 0.484 30.201 29.762 -0.076 0.000 1.917 305 H HN 0.290 nan 8.280 nan 0.000 0.586 306 I N 1.197 121.813 120.570 0.077 0.000 2.588 306 I HA 0.463 4.635 4.170 0.003 0.000 0.283 306 I C 1.058 177.258 176.117 0.138 0.000 1.119 306 I CA 1.106 62.420 61.300 0.024 0.000 1.419 306 I CB 0.139 38.154 38.000 0.026 0.000 1.394 306 I HN 0.989 nan 8.210 nan 0.000 0.562 307 G N 3.526 112.349 108.800 0.038 0.000 2.320 307 G HA2 0.376 4.337 3.960 0.003 0.000 0.296 307 G HA3 0.376 4.337 3.960 0.003 0.000 0.296 307 G C 0.315 175.272 174.900 0.096 0.000 1.306 307 G CA -0.158 44.992 45.100 0.083 0.000 0.836 307 G HN 0.667 nan 8.290 nan 0.000 0.517 308 G N -0.907 107.948 108.800 0.093 0.000 2.426 308 G HA2 0.336 4.298 3.960 0.003 0.000 0.214 308 G HA3 0.336 4.298 3.960 0.003 0.000 0.214 308 G C 1.271 176.222 174.900 0.086 0.000 1.156 308 G CA 2.091 47.250 45.100 0.098 0.000 0.802 308 G HN 1.529 nan 8.290 nan 0.000 0.534 309 T N -1.101 113.477 114.554 0.041 0.000 2.766 309 T HA 0.288 4.639 4.350 0.003 0.000 0.295 309 T C 1.950 176.608 174.700 -0.071 0.000 1.024 309 T CA 0.758 62.845 62.100 -0.022 0.000 1.018 309 T CB 1.379 70.232 68.868 -0.025 0.000 1.002 309 T HN 0.296 nan 8.240 nan 0.000 0.532 310 S N 0.204 115.811 115.700 -0.154 0.000 2.423 310 S HA -0.104 4.367 4.470 0.003 0.000 0.231 310 S C 2.022 176.554 174.600 -0.112 0.000 1.014 310 S CA 0.956 59.010 58.200 -0.242 0.000 0.965 310 S CB -1.079 61.993 63.200 -0.214 0.000 0.785 310 S HN 0.986 nan 8.310 nan 0.000 0.495 311 S N 0.702 116.357 115.700 -0.075 0.000 2.603 311 S HA 0.150 4.622 4.470 0.003 0.000 0.220 311 S C 0.140 174.692 174.600 -0.079 0.000 0.967 311 S CA -0.350 57.811 58.200 -0.064 0.000 0.920 311 S CB -0.325 62.835 63.200 -0.066 0.000 0.773 311 S HN 0.464 nan 8.310 nan 0.000 0.529 312 D N 1.262 121.634 120.400 -0.046 0.000 2.506 312 D HA 0.536 5.178 4.640 0.003 0.000 0.272 312 D C 0.209 176.514 176.300 0.010 0.000 1.214 312 D CA -0.316 53.603 54.000 -0.136 0.000 1.067 312 D CB 0.509 41.218 40.800 -0.152 0.000 1.117 312 D HN 0.087 nan 8.370 nan 0.000 0.578 313 E N -0.367 119.718 120.200 -0.192 0.000 2.378 313 E HA 0.593 4.945 4.350 0.003 0.000 0.265 313 E C -0.700 175.639 176.600 -0.435 0.000 0.932 313 E CA -0.714 55.473 56.400 -0.354 0.000 0.795 313 E CB 2.412 31.820 29.700 -0.485 0.000 1.296 313 E HN 0.304 nan 8.360 nan 0.000 0.438 314 M N 0.335 119.656 119.600 -0.464 0.000 2.520 314 M HA 0.354 4.835 4.480 0.003 0.000 0.283 314 M C -1.322 175.018 176.300 0.067 0.000 1.237 314 M CA -0.684 54.502 55.300 -0.191 0.000 0.885 314 M CB 2.653 35.145 32.600 -0.181 0.000 1.727 314 M HN 0.528 nan 8.290 nan 0.000 0.468 315 c N 2.700 121.378 118.600 0.130 0.000 2.801 315 c HA 0.575 5.147 4.570 0.003 0.000 0.296 315 c C -1.483 172.657 174.090 0.084 0.000 1.054 315 c CA -0.412 56.015 56.329 0.164 0.000 1.442 315 c CB -0.728 41.929 42.510 0.246 0.000 1.860 315 c HN 0.916 nan 8.230 nan 0.000 0.459 316 N N 3.982 122.729 118.700 0.078 0.000 2.346 316 N HA 0.611 5.353 4.740 0.003 0.000 0.289 316 N C -1.472 174.037 175.510 -0.002 0.000 1.027 316 N CA -0.547 52.498 53.050 -0.008 0.000 0.864 316 N CB 2.050 40.558 38.487 0.035 0.000 1.370 316 N HN 0.579 nan 8.380 nan 0.000 0.481 317 L N 3.419 124.608 121.223 -0.058 0.000 2.342 317 L HA 0.455 4.797 4.340 0.003 0.000 0.276 317 L C -1.689 175.203 176.870 0.037 0.000 0.997 317 L CA -0.575 54.300 54.840 0.058 0.000 0.838 317 L CB 0.366 42.480 42.059 0.093 0.000 1.224 317 L HN 0.428 nan 8.230 nan 0.000 0.416 318 Y N 5.993 126.431 120.300 0.230 0.000 2.425 318 Y HA 0.471 5.023 4.550 0.003 0.000 0.347 318 Y C 0.085 176.234 175.900 0.415 0.000 0.976 318 Y CA -0.341 57.953 58.100 0.324 0.000 1.190 318 Y CB 0.736 39.388 38.460 0.321 0.000 1.136 318 Y HN 0.432 nan 8.280 nan 0.000 0.517 319 I N 5.108 125.977 120.570 0.498 0.000 2.306 319 I HA 0.235 4.407 4.170 0.003 0.000 0.288 319 I C -0.137 176.193 176.117 0.355 0.000 1.036 319 I CA -0.276 61.266 61.300 0.403 0.000 1.221 319 I CB 0.722 38.904 38.000 0.302 0.000 1.385 319 I HN 0.555 nan 8.210 nan 0.000 0.472 320 M N 8.150 127.832 119.600 0.137 0.000 2.146 320 M HA 0.332 4.814 4.480 0.003 0.000 0.357 320 M C -1.159 174.890 176.300 -0.418 0.000 1.261 320 M CA -0.236 54.918 55.300 -0.244 0.000 1.106 320 M CB 0.608 32.829 32.600 -0.633 0.000 1.612 320 M HN 0.537 nan 8.290 nan 0.000 0.470 321 Y N 3.637 123.853 120.300 -0.140 0.000 2.665 321 Y HA 0.773 5.324 4.550 0.003 0.000 0.336 321 Y C -1.695 174.458 175.900 0.421 0.000 1.085 321 Y CA -1.553 56.578 58.100 0.051 0.000 1.096 321 Y CB 0.667 39.172 38.460 0.074 0.000 1.301 321 Y HN 0.621 nan 8.280 nan 0.000 0.493 322 Y N -0.010 120.716 120.300 0.711 0.000 2.570 322 Y HA 0.898 5.449 4.550 0.003 0.000 0.345 322 Y C -1.223 174.970 175.900 0.487 0.000 1.014 322 Y CA -2.500 55.880 58.100 0.467 0.000 1.063 322 Y CB 1.806 40.391 38.460 0.208 0.000 1.272 322 Y HN 0.737 nan 8.280 nan 0.000 0.477 323 M N 1.657 121.635 119.600 0.630 0.000 2.593 323 M HA 0.321 4.803 4.480 0.003 0.000 0.290 323 M C -1.008 175.522 176.300 0.384 0.000 1.244 323 M CA -1.093 54.504 55.300 0.494 0.000 0.857 323 M CB 2.360 35.212 32.600 0.420 0.000 1.738 323 M HN 0.621 nan 8.290 nan 0.000 0.461 324 E N 0.929 121.318 120.200 0.314 0.000 2.415 324 E HA 0.059 4.411 4.350 0.003 0.000 0.263 324 E C 0.672 177.286 176.600 0.024 0.000 0.995 324 E CA 0.135 56.604 56.400 0.115 0.000 0.915 324 E CB 0.797 30.526 29.700 0.048 0.000 0.951 324 E HN 0.815 nan 8.360 nan 0.000 0.449 325 A N 5.286 128.084 122.820 -0.037 0.000 1.915 325 A HA -0.309 4.012 4.320 0.003 0.000 0.220 325 A C 1.870 179.413 177.584 -0.067 0.000 1.198 325 A CA 2.486 54.506 52.037 -0.029 0.000 0.647 325 A CB -0.494 18.465 19.000 -0.068 0.000 0.825 325 A HN 0.692 nan 8.150 nan 0.000 0.456 326 K N -2.548 117.712 120.400 -0.234 0.000 2.504 326 K HA -0.054 4.268 4.320 0.003 0.000 0.195 326 K C 0.819 177.257 176.600 -0.269 0.000 1.036 326 K CA 1.252 57.366 56.287 -0.289 0.000 0.984 326 K CB -0.215 32.039 32.500 -0.411 0.000 0.788 326 K HN 0.508 nan 8.250 nan 0.000 0.488 327 Y N 0.730 120.950 120.300 -0.133 0.000 2.430 327 Y HA 0.400 4.951 4.550 0.002 0.000 0.248 327 Y C 0.913 176.831 175.900 0.031 0.000 1.108 327 Y CA -1.237 56.727 58.100 -0.227 0.000 1.264 327 Y CB 0.058 38.244 38.460 -0.457 0.000 1.172 327 Y HN 0.088 nan 8.280 nan 0.000 0.520 328 A N 2.070 125.016 122.820 0.210 0.000 2.462 328 A HA 0.525 4.847 4.320 0.003 0.000 0.243 328 A C -0.068 177.635 177.584 0.199 0.000 1.076 328 A CA -0.230 51.953 52.037 0.242 0.000 0.773 328 A CB -0.355 18.780 19.000 0.225 0.000 1.010 328 A HN 0.419 nan 8.150 nan 0.000 0.493 329 L N -0.163 121.190 121.223 0.216 0.000 2.354 329 L HA 0.706 5.048 4.340 0.003 0.000 0.264 329 L C 0.357 177.330 176.870 0.171 0.000 1.008 329 L CA -0.714 54.187 54.840 0.102 0.000 0.819 329 L CB 2.014 44.074 42.059 0.001 0.000 1.339 329 L HN 0.409 nan 8.230 nan 0.000 0.420 330 S N 0.778 116.459 115.700 -0.033 0.000 2.501 330 S HA 0.335 4.807 4.470 0.003 0.000 0.220 330 S C -0.377 174.422 174.600 0.331 0.000 0.997 330 S CA 0.305 58.598 58.200 0.156 0.000 0.919 330 S CB -0.430 62.916 63.200 0.244 0.000 0.778 330 S HN 0.590 nan 8.310 nan 0.000 0.523 331 F N -0.702 119.440 119.950 0.321 0.000 2.635 331 F HA 0.720 5.248 4.527 0.002 0.000 0.314 331 F C -1.057 174.850 175.800 0.178 0.000 1.119 331 F CA -1.352 56.815 58.000 0.278 0.000 1.000 331 F CB 0.759 39.881 39.000 0.204 0.000 1.278 331 F HN -0.245 nan 8.300 nan 0.000 0.446 332 M N 1.884 121.637 119.600 0.254 0.000 2.619 332 M HA 0.756 5.237 4.480 0.003 0.000 0.297 332 M C -1.219 174.898 176.300 -0.306 0.000 1.229 332 M CA -0.537 54.701 55.300 -0.104 0.000 0.860 332 M CB 3.220 35.633 32.600 -0.310 0.000 1.741 332 M HN 0.770 nan 8.290 nan 0.000 0.462 333 T N 0.352 114.709 114.554 -0.328 0.000 2.912 333 T HA 0.467 4.819 4.350 0.003 0.000 0.299 333 T C -1.781 172.799 174.700 -0.200 0.000 1.052 333 T CA -0.631 61.328 62.100 -0.234 0.000 0.996 333 T CB 1.750 70.592 68.868 -0.043 0.000 1.070 333 T HN 0.814 nan 8.240 nan 0.000 0.465 334 c N 3.422 121.985 118.600 -0.061 0.000 2.364 334 c HA 0.724 5.296 4.570 0.003 0.000 0.324 334 c C 1.317 175.455 174.090 0.081 0.000 1.234 334 c CA -0.184 56.194 56.329 0.081 0.000 1.417 334 c CB -0.339 42.334 42.510 0.272 0.000 2.101 334 c HN 1.104 nan 8.230 nan 0.000 0.466 335 T N 1.177 115.766 114.554 0.058 0.000 3.043 335 T HA 0.323 4.675 4.350 0.003 0.000 0.272 335 T C 0.245 174.975 174.700 0.050 0.000 0.990 335 T CA -0.147 61.983 62.100 0.049 0.000 0.897 335 T CB -0.081 68.805 68.868 0.031 0.000 1.111 335 T HN 0.725 nan 8.240 nan 0.000 0.529 336 K N 1.252 121.689 120.400 0.061 0.000 2.288 336 K HA 0.616 4.938 4.320 0.003 0.000 0.234 336 K C -0.792 175.854 176.600 0.077 0.000 1.037 336 K CA -1.031 55.289 56.287 0.056 0.000 0.914 336 K CB 0.628 33.157 32.500 0.049 0.000 1.197 336 K HN -0.063 nan 8.250 nan 0.000 0.471 337 N N 1.080 119.822 118.700 0.070 0.000 2.727 337 N HA 0.055 4.796 4.740 0.003 0.000 0.252 337 N C -0.070 175.501 175.510 0.103 0.000 1.283 337 N CA -0.322 52.787 53.050 0.099 0.000 0.782 337 N CB 0.963 39.474 38.487 0.040 0.000 1.199 337 N HN 0.447 nan 8.380 nan 0.000 0.520 338 V N -0.146 119.831 119.914 0.104 0.000 3.041 338 V HA 0.435 4.557 4.120 0.003 0.000 0.260 338 V C 0.837 176.979 176.094 0.080 0.000 1.105 338 V CA 1.236 63.579 62.300 0.072 0.000 1.125 338 V CB -0.368 31.482 31.823 0.044 0.000 0.730 338 V HN 0.478 nan 8.190 nan 0.000 0.479 339 A N 0.617 123.517 122.820 0.133 0.000 3.204 339 A HA 0.731 5.052 4.320 0.003 0.000 0.327 339 A C -1.564 176.184 177.584 0.275 0.000 0.998 339 A CA -0.947 51.169 52.037 0.132 0.000 0.891 339 A CB 0.553 19.578 19.000 0.042 0.000 1.061 339 A HN 0.403 nan 8.150 nan 0.000 0.478 340 P HA -0.079 nan 4.420 nan 0.000 0.219 340 P C 0.467 177.938 177.300 0.285 0.000 1.150 340 P CA 1.148 64.399 63.100 0.251 0.000 0.814 340 P CB 0.338 32.095 31.700 0.096 0.000 0.787 341 D N -1.403 119.106 120.400 0.181 0.000 2.264 341 D HA -0.091 4.551 4.640 0.003 0.000 0.208 341 D C 1.772 178.168 176.300 0.160 0.000 0.966 341 D CA 0.698 54.783 54.000 0.141 0.000 0.864 341 D CB -0.671 40.178 40.800 0.083 0.000 0.933 341 D HN 0.125 nan 8.370 nan 0.000 0.499 342 M N -0.722 118.978 119.600 0.167 0.000 2.279 342 M HA -0.132 4.350 4.480 0.003 0.000 0.264 342 M C 0.823 177.239 176.300 0.194 0.000 1.062 342 M CA 1.102 56.458 55.300 0.093 0.000 1.099 342 M CB -0.058 32.495 32.600 -0.078 0.000 1.394 342 M HN -0.081 nan 8.290 nan 0.000 0.426 343 F N 0.116 120.190 119.950 0.206 0.000 2.771 343 F HA -0.015 4.514 4.527 0.003 0.000 0.299 343 F C 1.946 177.768 175.800 0.037 0.000 1.177 343 F CA 0.753 58.865 58.000 0.187 0.000 1.450 343 F CB -0.329 38.741 39.000 0.116 0.000 1.114 343 F HN 0.117 nan 8.300 nan 0.000 0.587 344 R N -0.669 119.937 120.500 0.177 0.000 2.236 344 R HA -0.027 4.315 4.340 0.003 0.000 0.208 344 R C 1.404 177.697 176.300 -0.011 0.000 1.036 344 R CA 1.507 57.648 56.100 0.069 0.000 1.001 344 R CB -0.455 29.885 30.300 0.066 0.000 0.896 344 R HN 0.254 nan 8.270 nan 0.000 0.464 345 T N -2.229 112.323 114.554 -0.004 0.000 3.215 345 T HA 0.284 4.636 4.350 0.003 0.000 0.271 345 T C 0.467 174.805 174.700 -0.604 0.000 1.012 345 T CA -0.410 61.631 62.100 -0.097 0.000 0.899 345 T CB -0.049 68.895 68.868 0.127 0.000 1.089 345 T HN 0.029 nan 8.240 nan 0.000 0.552 346 I N 3.286 123.329 120.570 -0.878 0.000 2.618 346 I HA 0.258 4.430 4.170 0.003 0.000 0.284 346 I C -2.067 173.454 176.117 -0.993 0.000 1.146 346 I CA -2.388 57.914 61.300 -1.662 0.000 1.425 346 I CB 0.945 38.294 38.000 -1.084 0.000 1.383 346 I HN 0.053 nan 8.210 nan 0.000 0.562 347 P HA -0.024 nan 4.420 nan 0.000 0.266 347 P C 0.082 177.201 177.300 -0.302 0.000 1.193 347 P CA 0.030 62.836 63.100 -0.490 0.000 0.770 347 P CB 0.701 32.198 31.700 -0.338 0.000 0.836 348 A N 3.433 126.141 122.820 -0.188 0.000 1.940 348 A HA -0.246 4.075 4.320 0.003 0.000 0.219 348 A C 1.956 179.489 177.584 -0.084 0.000 1.176 348 A CA 1.930 53.893 52.037 -0.124 0.000 0.631 348 A CB -1.186 17.760 19.000 -0.089 0.000 0.814 348 A HN 0.750 nan 8.150 nan 0.000 0.446 349 E N 0.208 120.373 120.200 -0.059 0.000 2.136 349 E HA -0.236 4.116 4.350 0.003 0.000 0.202 349 E C 1.850 178.443 176.600 -0.012 0.000 1.019 349 E CA 1.563 57.950 56.400 -0.022 0.000 0.819 349 E CB -0.660 29.046 29.700 0.011 0.000 0.739 349 E HN 0.521 nan 8.360 nan 0.000 0.458 350 A N 1.073 123.895 122.820 0.003 0.000 2.131 350 A HA -0.149 4.173 4.320 0.003 0.000 0.220 350 A C 1.720 179.290 177.584 -0.024 0.000 1.158 350 A CA 1.429 53.480 52.037 0.024 0.000 0.665 350 A CB -0.332 18.695 19.000 0.046 0.000 0.795 350 A HN 0.286 nan 8.150 nan 0.000 0.460 351 N N -0.603 118.070 118.700 -0.046 0.000 2.282 351 N HA 0.175 4.917 4.740 0.003 0.000 0.185 351 N C 0.166 175.650 175.510 -0.044 0.000 1.099 351 N CA 0.400 53.422 53.050 -0.048 0.000 0.878 351 N CB 0.387 38.843 38.487 -0.053 0.000 0.993 351 N HN 0.715 nan 8.380 nan 0.000 0.481 352 I N -0.725 119.820 120.570 -0.042 0.000 2.474 352 I HA 0.611 4.783 4.170 0.003 0.000 0.294 352 I C -2.775 173.318 176.117 -0.041 0.000 1.005 352 I CA -2.142 59.135 61.300 -0.038 0.000 1.113 352 I CB 2.022 40.002 38.000 -0.034 0.000 1.289 352 I HN -0.278 nan 8.210 nan 0.000 0.436 353 P HA 0.468 nan 4.420 nan 0.000 0.283 353 P C -0.002 177.274 177.300 -0.041 0.000 1.271 353 P CA -0.655 62.418 63.100 -0.045 0.000 0.841 353 P CB 0.899 32.572 31.700 -0.045 0.000 1.122 354 I N 0.000 120.543 120.570 -0.045 0.000 2.984 354 I HA 0.000 4.172 4.170 0.003 0.000 0.288 354 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 354 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494