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 2dg5_1_C DATA FIRST_RESID 37 DATA SEQUENCE EEDVFHPVRA KQGXVASVDA TATQVGVDIL KEGGNAVDAA VAVGYALAVT DATA SEQUENCE HPQAGNLGGG GFXLIRSKNG NTTAIDFREX APAKATRDXF LDDQGNPDSK DATA SEQUENCE KSLTSHLASG TPGTVAGFSL ALDKYGTXPL NKVVQPAFKL ARDGFIVNDA DATA SEQUENCE LADDLKTYGS EVLPNHENSK AIFWKEGEPL KKGDTLVQAN LAKSLEXIAE DATA SEQUENCE NGPDEFYKGT IAEQIAQEXQ KNGGLITKED LAAYKAVERT PISGDYRGYQ DATA SEQUENCE VYSXPPPSSG GIHIVQILNI LENFDXKKYG FGSADAXQIX AEAEKYAYAD DATA SEQUENCE RSEYLGDPDF VKVPWQALTN KAYAKSIADQ IDINKAKPSS EIRPGKLAPY DATA SEQUENCE E 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.602 176.600 0.003 0.000 1.382 37 E CA 0.000 56.408 56.400 0.013 0.000 0.976 37 E CB 0.000 29.714 29.700 0.023 0.000 0.812 38 E N 0.369 120.570 120.200 0.002 0.000 2.361 38 E HA 0.257 4.607 4.350 -0.000 0.000 0.270 38 E C -0.950 175.612 176.600 -0.064 0.000 0.911 38 E CA -0.113 56.268 56.400 -0.031 0.000 0.818 38 E CB 0.890 30.612 29.700 0.036 0.000 1.332 38 E HN 0.119 nan 8.360 nan 0.000 0.402 39 D N 2.628 122.926 120.400 -0.170 0.000 2.954 39 D HA 0.062 4.702 4.640 -0.000 0.000 0.266 39 D C 1.546 177.648 176.300 -0.330 0.000 1.277 39 D CA 0.559 54.467 54.000 -0.153 0.000 1.130 39 D CB 0.725 41.483 40.800 -0.071 0.000 1.440 39 D HN 0.311 nan 8.370 nan 0.000 0.427 40 V N 1.008 120.696 119.914 -0.378 0.000 2.446 40 V HA 0.046 4.166 4.120 -0.000 0.000 0.244 40 V C 0.367 175.956 176.094 -0.841 0.000 1.039 40 V CA 1.034 62.992 62.300 -0.570 0.000 1.045 40 V CB -0.035 31.394 31.823 -0.657 0.000 0.681 40 V HN -0.029 nan 8.190 nan 0.000 0.459 41 F N -0.352 119.387 119.950 -0.352 0.000 2.458 41 F HA 0.595 5.122 4.527 -0.000 0.000 0.336 41 F C -0.036 175.513 175.800 -0.419 0.000 1.114 41 F CA -0.861 56.970 58.000 -0.283 0.000 0.987 41 F CB 0.852 39.758 39.000 -0.158 0.000 1.130 41 F HN 0.084 nan 8.300 nan 0.000 0.458 42 H N 2.488 121.642 119.070 0.141 0.000 2.489 42 H HA 0.450 5.006 4.556 -0.000 0.000 0.343 42 H C -2.119 173.251 175.328 0.070 0.000 1.086 42 H CA -1.702 54.392 56.048 0.076 0.000 1.198 42 H CB 1.008 30.791 29.762 0.035 0.000 1.490 42 H HN 0.401 nan 8.280 nan 0.000 0.504 43 P HA 0.131 nan 4.420 nan 0.000 0.276 43 P C -0.321 177.029 177.300 0.083 0.000 1.252 43 P CA -0.584 62.573 63.100 0.094 0.000 0.802 43 P CB 1.241 32.978 31.700 0.062 0.000 1.035 44 V N 2.224 122.171 119.914 0.055 0.000 2.811 44 V HA 0.157 4.277 4.120 -0.000 0.000 0.302 44 V C 1.084 177.198 176.094 0.032 0.000 1.063 44 V CA 0.034 62.358 62.300 0.039 0.000 1.088 44 V CB -0.013 31.825 31.823 0.026 0.000 0.982 44 V HN 0.516 nan 8.190 nan 0.000 0.485 45 R N 2.127 122.642 120.500 0.025 0.000 2.637 45 R HA 0.841 5.180 4.340 -0.000 0.000 0.291 45 R C -0.784 175.524 176.300 0.013 0.000 0.963 45 R CA -0.453 55.659 56.100 0.020 0.000 0.901 45 R CB 2.114 32.426 30.300 0.019 0.000 1.160 45 R HN 0.849 nan 8.270 nan 0.000 0.457 46 A N 1.502 124.329 122.820 0.012 0.000 2.572 46 A HA 0.368 4.688 4.320 -0.000 0.000 0.295 46 A C -0.411 177.178 177.584 0.009 0.000 1.072 46 A CA -0.770 51.272 52.037 0.008 0.000 0.691 46 A CB 1.770 20.774 19.000 0.007 0.000 1.291 46 A HN 0.781 nan 8.150 nan 0.000 0.404 47 K N -0.074 120.330 120.400 0.006 0.000 2.202 47 K HA 0.034 4.354 4.320 -0.000 0.000 0.201 47 K C 1.490 178.093 176.600 0.006 0.000 1.051 47 K CA 1.242 57.533 56.287 0.006 0.000 0.977 47 K CB 0.267 32.770 32.500 0.005 0.000 0.792 47 K HN 0.759 nan 8.250 nan 0.000 0.469 48 Q N -0.602 119.200 119.800 0.004 0.000 2.525 48 Q HA 0.169 4.508 4.340 -0.000 0.000 0.203 48 Q C 0.832 176.834 176.000 0.002 0.000 0.947 48 Q CA 0.294 56.099 55.803 0.003 0.000 0.881 48 Q CB 0.759 29.498 28.738 0.002 0.000 1.049 48 Q HN 0.169 nan 8.270 nan 0.000 0.600 52 A N 3.077 125.889 122.820 -0.014 0.000 2.319 52 A HA 1.018 5.338 4.320 -0.000 0.000 0.310 52 A C -0.203 177.366 177.584 -0.026 0.000 1.152 52 A CA 0.140 52.167 52.037 -0.017 0.000 0.783 52 A CB 1.665 20.658 19.000 -0.011 0.000 1.184 52 A HN 1.730 nan 8.150 nan 0.000 0.474 53 S N 0.925 116.601 115.700 -0.039 0.000 2.638 53 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 53 S C 0.204 174.750 174.600 -0.089 0.000 1.157 53 S CA 0.116 58.280 58.200 -0.060 0.000 0.826 53 S CB 1.175 64.338 63.200 -0.063 0.000 1.139 53 S HN 1.395 nan 8.310 nan 0.000 0.474 54 V N 0.630 120.457 119.914 -0.145 0.000 3.305 54 V HA 0.178 4.298 4.120 -0.000 0.000 0.269 54 V C -0.022 175.943 176.094 -0.214 0.000 1.157 54 V CA 1.924 64.104 62.300 -0.201 0.000 1.157 54 V CB -1.068 30.551 31.823 -0.339 0.000 0.772 54 V HN 0.890 nan 8.190 nan 0.000 0.498 55 D N -1.828 118.465 120.400 -0.178 0.000 2.757 55 D HA 0.574 5.214 4.640 -0.000 0.000 0.249 55 D C 0.817 177.067 176.300 -0.084 0.000 1.168 55 D CA 0.339 54.259 54.000 -0.132 0.000 0.870 55 D CB 1.982 42.689 40.800 -0.155 0.000 1.411 55 D HN 0.044 nan 8.370 nan 0.000 0.525 56 A N 2.583 125.370 122.820 -0.057 0.000 1.892 56 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 56 A C 1.975 179.531 177.584 -0.046 0.000 1.188 56 A CA 2.212 54.225 52.037 -0.039 0.000 0.631 56 A CB -0.947 18.041 19.000 -0.019 0.000 0.822 56 A HN 0.657 nan 8.150 nan 0.000 0.447 57 T N 0.200 114.715 114.554 -0.065 0.000 2.684 57 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 57 T C 2.217 176.874 174.700 -0.072 0.000 1.036 57 T CA 1.805 63.859 62.100 -0.076 0.000 1.148 57 T CB -0.514 68.272 68.868 -0.135 0.000 0.863 57 T HN 0.638 nan 8.240 nan 0.000 0.436 58 A N 1.107 123.876 122.820 -0.085 0.000 1.902 58 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 58 A C 2.567 180.124 177.584 -0.046 0.000 1.181 58 A CA 2.074 54.073 52.037 -0.063 0.000 0.623 58 A CB -1.249 17.711 19.000 -0.066 0.000 0.818 58 A HN 0.463 nan 8.150 nan 0.000 0.443 59 T N 0.191 114.717 114.554 -0.048 0.000 2.746 59 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 59 T C 2.041 176.725 174.700 -0.027 0.000 1.039 59 T CA 1.824 63.902 62.100 -0.036 0.000 1.142 59 T CB -0.280 68.568 68.868 -0.034 0.000 0.866 59 T HN 0.654 nan 8.240 nan 0.000 0.444 60 Q N 0.171 119.956 119.800 -0.026 0.000 2.167 60 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 60 Q C 2.511 178.501 176.000 -0.016 0.000 0.970 60 Q CA 0.927 56.719 55.803 -0.018 0.000 0.855 60 Q CB -0.312 28.416 28.738 -0.016 0.000 0.911 60 Q HN 0.337 nan 8.270 nan 0.000 0.438 61 V N 0.562 120.464 119.914 -0.020 0.000 2.343 61 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 61 V C 2.220 178.304 176.094 -0.016 0.000 1.051 61 V CA 2.051 64.342 62.300 -0.014 0.000 1.036 61 V CB -1.070 30.745 31.823 -0.013 0.000 0.654 61 V HN 0.539 nan 8.190 nan 0.000 0.451 62 G N -0.411 108.376 108.800 -0.021 0.000 2.418 62 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 62 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 62 G C 1.678 176.566 174.900 -0.018 0.000 1.158 62 G CA 1.181 46.266 45.100 -0.024 0.000 0.771 62 G HN 0.377 nan 8.290 nan 0.000 0.545 63 V N 1.394 121.299 119.914 -0.015 0.000 2.343 63 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 63 V C 2.545 178.634 176.094 -0.009 0.000 1.051 63 V CA 2.151 64.445 62.300 -0.011 0.000 1.036 63 V CB -0.408 31.409 31.823 -0.009 0.000 0.654 63 V HN 0.257 nan 8.190 nan 0.000 0.451 64 D N -0.086 120.309 120.400 -0.008 0.000 2.144 64 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 64 D C 2.095 178.391 176.300 -0.007 0.000 0.984 64 D CA 1.010 55.006 54.000 -0.006 0.000 0.834 64 D CB -0.149 40.649 40.800 -0.004 0.000 0.955 64 D HN 0.262 nan 8.370 nan 0.000 0.465 65 I N 0.664 121.227 120.570 -0.010 0.000 2.226 65 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 65 I C 2.433 178.544 176.117 -0.011 0.000 1.100 65 I CA 0.730 62.023 61.300 -0.013 0.000 1.374 65 I CB -0.795 37.194 38.000 -0.019 0.000 1.057 65 I HN 0.079 nan 8.210 nan 0.000 0.413 66 L N 0.322 121.539 121.223 -0.011 0.000 2.046 66 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 66 L C 2.534 179.401 176.870 -0.006 0.000 1.077 66 L CA 1.398 56.233 54.840 -0.008 0.000 0.747 66 L CB -0.594 41.461 42.059 -0.008 0.000 0.896 66 L HN 0.191 nan 8.230 nan 0.000 0.432 67 K N 0.167 120.564 120.400 -0.005 0.000 2.147 67 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 67 K C 1.790 178.389 176.600 -0.003 0.000 1.049 67 K CA 1.290 57.575 56.287 -0.003 0.000 0.936 67 K CB -0.088 32.410 32.500 -0.003 0.000 0.722 67 K HN 0.403 nan 8.250 nan 0.000 0.446 68 E N -0.715 119.483 120.200 -0.004 0.000 2.482 68 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 68 E C 0.927 177.524 176.600 -0.004 0.000 1.047 68 E CA 0.479 56.877 56.400 -0.004 0.000 0.869 68 E CB 0.307 30.004 29.700 -0.005 0.000 0.836 68 E HN 0.533 nan 8.360 nan 0.000 0.520 69 G N 0.736 109.534 108.800 -0.004 0.000 2.192 69 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 69 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 69 G C 0.493 175.391 174.900 -0.004 0.000 0.999 69 G CA -0.414 44.684 45.100 -0.003 0.000 0.659 69 G HN 0.461 nan 8.290 nan 0.000 0.503 70 G N 0.478 109.274 108.800 -0.006 0.000 2.569 70 G HA2 0.508 4.468 3.960 -0.000 0.000 0.249 70 G HA3 0.508 4.468 3.960 -0.000 0.000 0.249 70 G C 0.420 175.317 174.900 -0.005 0.000 1.216 70 G CA 0.518 45.614 45.100 -0.007 0.000 0.845 70 G HN 0.926 nan 8.290 nan 0.000 0.568 71 N N -0.327 118.373 118.700 -0.001 0.000 2.476 71 N HA 0.435 5.175 4.740 -0.000 0.000 0.287 71 N C 1.448 176.956 175.510 -0.004 0.000 1.262 71 N CA 0.018 53.069 53.050 0.002 0.000 0.980 71 N CB 0.531 39.025 38.487 0.012 0.000 1.163 71 N HN 0.445 nan 8.380 nan 0.000 0.592 72 A N -0.245 122.572 122.820 -0.005 0.000 1.917 72 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 72 A C 2.119 179.694 177.584 -0.017 0.000 1.182 72 A CA 2.015 54.045 52.037 -0.012 0.000 0.633 72 A CB -1.174 17.817 19.000 -0.015 0.000 0.819 72 A HN 0.436 nan 8.150 nan 0.000 0.448 73 V N 0.500 120.413 119.914 -0.002 0.000 2.358 73 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 73 V C 2.178 178.256 176.094 -0.026 0.000 1.047 73 V CA 2.156 64.457 62.300 0.002 0.000 1.035 73 V CB -0.776 31.083 31.823 0.060 0.000 0.658 73 V HN 0.520 nan 8.190 nan 0.000 0.452 74 D N 0.702 121.093 120.400 -0.016 0.000 2.104 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 74 D C 2.241 178.509 176.300 -0.052 0.000 0.994 74 D CA 1.834 55.816 54.000 -0.030 0.000 0.830 74 D CB -0.307 40.483 40.800 -0.018 0.000 0.959 74 D HN 0.450 nan 8.370 nan 0.000 0.452 75 A N 1.203 123.997 122.820 -0.044 0.000 1.902 75 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 75 A C 2.355 179.891 177.584 -0.080 0.000 1.181 75 A CA 2.274 54.282 52.037 -0.049 0.000 0.623 75 A CB -0.711 18.270 19.000 -0.033 0.000 0.818 75 A HN 0.244 nan 8.150 nan 0.000 0.443 76 A N -0.558 122.206 122.820 -0.092 0.000 1.908 76 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 76 A C 2.229 179.630 177.584 -0.304 0.000 1.181 76 A CA 1.909 53.863 52.037 -0.137 0.000 0.627 76 A CB -0.919 18.026 19.000 -0.092 0.000 0.818 76 A HN 0.407 nan 8.150 nan 0.000 0.445 77 V N -0.307 119.405 119.914 -0.337 0.000 2.358 77 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 77 V C 3.032 178.972 176.094 -0.257 0.000 1.047 77 V CA 1.784 63.757 62.300 -0.546 0.000 1.035 77 V CB -1.164 30.495 31.823 -0.273 0.000 0.658 77 V HN 0.616 nan 8.190 nan 0.000 0.452 78 A N -0.167 122.585 122.820 -0.112 0.000 1.902 78 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 78 A C 2.380 179.959 177.584 -0.009 0.000 1.181 78 A CA 2.032 54.056 52.037 -0.021 0.000 0.623 78 A CB -0.630 18.352 19.000 -0.030 0.000 0.818 78 A HN 0.340 nan 8.150 nan 0.000 0.443 79 V N -0.145 119.729 119.914 -0.068 0.000 2.358 79 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 79 V C 2.798 178.873 176.094 -0.031 0.000 1.047 79 V CA 1.872 64.145 62.300 -0.046 0.000 1.035 79 V CB -1.378 30.412 31.823 -0.056 0.000 0.658 79 V HN 0.611 nan 8.190 nan 0.000 0.452 80 G N -1.674 107.045 108.800 -0.135 0.000 2.422 80 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 80 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 80 G C 1.498 176.458 174.900 0.100 0.000 1.146 80 G CA 0.813 45.895 45.100 -0.029 0.000 0.769 80 G HN 0.522 nan 8.290 nan 0.000 0.547 81 Y N 1.027 121.355 120.300 0.046 0.000 2.263 81 Y HA 0.125 4.675 4.550 -0.000 0.000 0.292 81 Y C 3.119 179.065 175.900 0.076 0.000 1.130 81 Y CA 0.839 59.005 58.100 0.109 0.000 1.179 81 Y CB -0.053 38.448 38.460 0.068 0.000 0.998 81 Y HN 0.262 nan 8.280 nan 0.000 0.532 82 A N 0.038 122.962 122.820 0.174 0.000 1.902 82 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 82 A C 2.141 179.755 177.584 0.050 0.000 1.181 82 A CA 1.539 53.627 52.037 0.084 0.000 0.623 82 A CB -1.082 17.933 19.000 0.025 0.000 0.818 82 A HN 0.478 nan 8.150 nan 0.000 0.443 83 L N -0.755 120.503 121.223 0.058 0.000 2.191 83 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 83 L C 2.889 179.829 176.870 0.116 0.000 1.103 83 L CA 0.768 55.653 54.840 0.074 0.000 0.769 83 L CB -0.412 41.695 42.059 0.080 0.000 0.908 83 L HN 0.446 nan 8.230 nan 0.000 0.438 84 A N -0.851 122.037 122.820 0.113 0.000 2.121 84 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 84 A C 2.120 179.795 177.584 0.152 0.000 1.154 84 A CA 1.302 53.406 52.037 0.112 0.000 0.679 84 A CB -0.238 18.811 19.000 0.081 0.000 0.795 84 A HN 0.250 nan 8.150 nan 0.000 0.458 85 V N -1.093 118.909 119.914 0.147 0.000 2.806 85 V HA -0.067 4.053 4.120 -0.000 0.000 0.239 85 V C 2.626 178.818 176.094 0.162 0.000 1.113 85 V CA 1.829 64.242 62.300 0.188 0.000 1.137 85 V CB -0.429 31.491 31.823 0.163 0.000 0.865 85 V HN 0.691 nan 8.190 nan 0.000 0.482 86 T N -2.855 111.642 114.554 -0.094 0.000 3.067 86 T HA -0.050 4.300 4.350 -0.000 0.000 0.261 86 T C 0.941 175.649 174.700 0.014 0.000 1.110 86 T CA 0.894 62.745 62.100 -0.415 0.000 1.113 86 T CB -0.246 68.274 68.868 -0.580 0.000 0.917 86 T HN 0.553 nan 8.240 nan 0.000 0.499 87 H N 1.581 120.650 119.070 -0.003 0.000 2.439 87 H HA 0.281 4.837 4.556 -0.000 0.000 0.230 87 H C -2.058 173.299 175.328 0.049 0.000 1.420 87 H CA -1.814 54.250 56.048 0.027 0.000 1.305 87 H CB 1.572 31.331 29.762 -0.006 0.000 1.667 87 H HN 0.142 nan 8.280 nan 0.000 0.515 88 P HA -0.216 nan 4.420 nan 0.000 0.223 88 P C 1.411 178.591 177.300 -0.199 0.000 1.144 88 P CA 0.822 63.908 63.100 -0.022 0.000 0.783 88 P CB 0.249 31.997 31.700 0.079 0.000 0.771 89 Q N -0.281 119.292 119.800 -0.379 0.000 2.224 89 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 89 Q C 1.599 177.407 176.000 -0.320 0.000 0.970 89 Q CA 2.016 57.581 55.803 -0.398 0.000 0.865 89 Q CB -0.653 27.794 28.738 -0.484 0.000 0.922 89 Q HN 0.301 nan 8.270 nan 0.000 0.445 90 A N 0.394 123.038 122.820 -0.293 0.000 1.827 90 A HA 0.393 4.713 4.320 -0.000 0.000 0.196 90 A C 1.174 178.785 177.584 0.045 0.000 1.833 90 A CA 0.332 52.331 52.037 -0.064 0.000 1.363 90 A CB -0.384 18.647 19.000 0.051 0.000 1.439 90 A HN 0.359 nan 8.150 nan 0.000 0.391 91 G N 0.998 109.884 108.800 0.143 0.000 2.491 91 G HA2 0.413 4.373 3.960 -0.000 0.000 0.238 91 G HA3 0.413 4.373 3.960 -0.000 0.000 0.238 91 G C -0.315 174.618 174.900 0.055 0.000 1.277 91 G CA 0.670 45.849 45.100 0.133 0.000 0.851 91 G HN 1.153 nan 8.290 nan 0.000 0.573 92 N N -0.879 117.834 118.700 0.022 0.000 3.185 92 N HA 0.277 5.017 4.740 -0.000 0.000 0.238 92 N C -0.208 175.237 175.510 -0.108 0.000 1.451 92 N CA -0.910 52.127 53.050 -0.022 0.000 0.888 92 N CB 0.793 39.254 38.487 -0.044 0.000 1.413 92 N HN 0.238 nan 8.380 nan 0.000 0.511 93 L N -1.349 119.819 121.223 -0.091 0.000 2.840 93 L HA 0.456 4.796 4.340 -0.000 0.000 0.249 93 L C 1.433 178.220 176.870 -0.138 0.000 1.119 93 L CA 0.375 55.100 54.840 -0.191 0.000 0.930 93 L CB 0.560 42.608 42.059 -0.019 0.000 1.295 93 L HN 0.899 nan 8.230 nan 0.000 0.534 94 G N 0.018 108.810 108.800 -0.013 0.000 3.371 94 G HA2 0.405 4.365 3.960 -0.000 0.000 0.248 94 G HA3 0.405 4.365 3.960 -0.000 0.000 0.248 94 G C 0.457 175.339 174.900 -0.030 0.000 1.161 94 G CA 0.561 45.685 45.100 0.041 0.000 0.796 94 G HN 0.348 nan 8.290 nan 0.000 0.539 95 G N -1.021 107.723 108.800 -0.094 0.000 3.302 95 G HA2 0.719 4.679 3.960 -0.000 0.000 0.170 95 G HA3 0.719 4.679 3.960 -0.000 0.000 0.170 95 G C -0.197 174.618 174.900 -0.142 0.000 1.119 95 G CA -0.091 44.947 45.100 -0.103 0.000 0.826 95 G HN 0.737 nan 8.290 nan 0.000 0.646 96 G N -2.875 105.833 108.800 -0.154 0.000 2.548 96 G HA2 0.742 4.702 3.960 -0.000 0.000 0.301 96 G HA3 0.742 4.702 3.960 -0.000 0.000 0.301 96 G C -0.521 174.129 174.900 -0.417 0.000 1.349 96 G CA 0.390 45.376 45.100 -0.190 0.000 0.792 96 G HN 1.853 nan 8.290 nan 0.000 0.481 97 G N -1.924 106.248 108.800 -1.046 0.000 2.348 97 G HA2 0.637 4.597 3.960 -0.000 0.000 0.296 97 G HA3 0.637 4.597 3.960 -0.000 0.000 0.296 97 G C -1.885 171.596 174.900 -2.366 0.000 1.258 97 G CA -0.498 43.728 45.100 -1.457 0.000 0.868 97 G HN 0.815 nan 8.290 nan 0.000 0.488 101 I N 4.075 124.589 120.570 -0.094 0.000 2.498 101 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 101 I C -0.520 175.467 176.117 -0.216 0.000 1.032 101 I CA -0.679 60.523 61.300 -0.162 0.000 1.073 101 I CB 2.126 39.957 38.000 -0.281 0.000 1.251 101 I HN 0.585 nan 8.210 nan 0.000 0.426 102 R N 4.506 124.897 120.500 -0.181 0.000 2.473 102 R HA 0.422 4.762 4.340 -0.000 0.000 0.303 102 R C -0.450 175.764 176.300 -0.143 0.000 1.002 102 R CA -0.330 55.653 56.100 -0.195 0.000 0.884 102 R CB 1.579 31.764 30.300 -0.192 0.000 1.173 102 R HN 0.858 nan 8.270 nan 0.000 0.464 103 S N 2.666 118.280 115.700 -0.143 0.000 2.600 103 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 103 S C 1.086 175.651 174.600 -0.058 0.000 1.325 103 S CA -0.479 57.671 58.200 -0.084 0.000 1.002 103 S CB 1.286 64.450 63.200 -0.060 0.000 0.921 103 S HN 0.787 nan 8.310 nan 0.000 0.554 104 K N 0.992 121.374 120.400 -0.031 0.000 2.281 104 K HA -0.189 4.131 4.320 -0.000 0.000 0.203 104 K C 0.966 177.556 176.600 -0.018 0.000 1.046 104 K CA 1.774 58.049 56.287 -0.020 0.000 0.938 104 K CB -0.884 31.611 32.500 -0.009 0.000 0.737 104 K HN 0.778 nan 8.250 nan 0.000 0.458 105 N N -0.076 118.613 118.700 -0.018 0.000 2.398 105 N HA 0.085 4.825 4.740 -0.000 0.000 0.188 105 N C 1.006 176.503 175.510 -0.022 0.000 1.122 105 N CA 0.481 53.524 53.050 -0.012 0.000 0.866 105 N CB 0.845 39.331 38.487 -0.001 0.000 0.970 105 N HN 0.387 nan 8.380 nan 0.000 0.462 106 G N -0.242 108.532 108.800 -0.043 0.000 2.195 106 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.246 106 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.246 106 G C -0.170 174.668 174.900 -0.102 0.000 0.984 106 G CA -0.046 45.016 45.100 -0.063 0.000 0.633 106 G HN 0.632 nan 8.290 nan 0.000 0.525 107 N N 1.666 120.313 118.700 -0.089 0.000 2.427 107 N HA 0.423 5.163 4.740 -0.000 0.000 0.269 107 N C -0.197 175.200 175.510 -0.190 0.000 1.235 107 N CA 0.922 53.910 53.050 -0.103 0.000 0.934 107 N CB 0.341 38.798 38.487 -0.051 0.000 1.121 107 N HN 0.196 nan 8.380 nan 0.000 0.480 108 T N 2.575 116.985 114.554 -0.240 0.000 2.770 108 T HA 0.411 4.761 4.350 -0.000 0.000 0.283 108 T C -0.102 174.465 174.700 -0.223 0.000 0.988 108 T CA -0.534 61.366 62.100 -0.334 0.000 0.957 108 T CB 1.287 69.745 68.868 -0.684 0.000 0.930 108 T HN 0.463 nan 8.240 nan 0.000 0.443 109 T N 1.293 115.724 114.554 -0.205 0.000 2.865 109 T HA 0.772 5.122 4.350 -0.000 0.000 0.294 109 T C -1.607 173.044 174.700 -0.081 0.000 1.119 109 T CA -0.568 61.458 62.100 -0.122 0.000 1.007 109 T CB 1.389 70.190 68.868 -0.111 0.000 1.225 109 T HN 0.744 nan 8.240 nan 0.000 0.515 110 A N 2.860 125.668 122.820 -0.020 0.000 2.371 110 A HA 0.769 5.089 4.320 -0.000 0.000 0.311 110 A C -1.114 176.529 177.584 0.099 0.000 1.068 110 A CA -0.666 51.384 52.037 0.022 0.000 0.744 110 A CB 0.831 19.818 19.000 -0.022 0.000 1.239 110 A HN 0.655 nan 8.150 nan 0.000 0.435 111 I N 2.627 123.310 120.570 0.188 0.000 2.355 111 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 111 I C -0.675 175.670 176.117 0.380 0.000 0.999 111 I CA -0.449 61.024 61.300 0.289 0.000 1.163 111 I CB 1.377 39.598 38.000 0.368 0.000 1.316 111 I HN 0.706 nan 8.210 nan 0.000 0.454 112 D N 7.464 128.058 120.400 0.323 0.000 2.396 112 D HA 0.244 4.884 4.640 -0.000 0.000 0.225 112 D C -0.313 176.163 176.300 0.293 0.000 1.121 112 D CA -0.379 53.829 54.000 0.347 0.000 0.853 112 D CB 0.300 41.265 40.800 0.275 0.000 1.043 112 D HN 0.348 nan 8.370 nan 0.000 0.500 113 F N 2.075 122.052 119.950 0.045 0.000 2.818 113 F HA 0.474 5.001 4.527 -0.000 0.000 0.369 113 F C 0.127 175.869 175.800 -0.096 0.000 1.327 113 F CA -1.361 56.659 58.000 0.034 0.000 1.211 113 F CB -0.103 38.872 39.000 -0.041 0.000 1.036 113 F HN 0.024 nan 8.300 nan 0.000 0.510 114 R N 1.825 122.219 120.500 -0.178 0.000 2.539 114 R HA 0.299 4.639 4.340 -0.000 0.000 0.275 114 R C 0.101 176.449 176.300 0.079 0.000 1.077 114 R CA -0.076 55.874 56.100 -0.251 0.000 1.097 114 R CB 0.490 30.686 30.300 -0.174 0.000 1.018 114 R HN 0.460 nan 8.270 nan 0.000 0.483 118 P HA 0.401 nan 4.420 nan 0.000 0.269 118 P C 1.170 178.491 177.300 0.034 0.000 1.217 118 P CA 0.485 63.618 63.100 0.055 0.000 0.783 118 P CB 0.759 32.485 31.700 0.042 0.000 0.898 119 A N 2.264 125.111 122.820 0.045 0.000 2.070 119 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 119 A C 1.561 179.155 177.584 0.015 0.000 1.159 119 A CA 1.401 53.460 52.037 0.037 0.000 0.656 119 A CB -0.601 18.427 19.000 0.047 0.000 0.800 119 A HN 0.369 nan 8.150 nan 0.000 0.453 120 K N 0.095 120.498 120.400 0.006 0.000 2.444 120 K HA 0.311 4.631 4.320 -0.000 0.000 0.193 120 K C 0.693 177.271 176.600 -0.038 0.000 1.024 120 K CA 0.562 56.842 56.287 -0.012 0.000 1.077 120 K CB -0.610 31.884 32.500 -0.010 0.000 0.833 120 K HN 0.435 nan 8.250 nan 0.000 0.517 121 A N 1.887 124.682 122.820 -0.043 0.000 2.462 121 A HA 0.271 4.591 4.320 -0.000 0.000 0.243 121 A C 0.483 178.013 177.584 -0.091 0.000 1.076 121 A CA 0.139 52.125 52.037 -0.084 0.000 0.773 121 A CB 0.031 18.990 19.000 -0.068 0.000 1.010 121 A HN 0.302 nan 8.150 nan 0.000 0.493 122 T N -0.853 113.622 114.554 -0.132 0.000 2.906 122 T HA 0.492 4.842 4.350 -0.000 0.000 0.295 122 T C 0.942 175.572 174.700 -0.117 0.000 1.061 122 T CA -0.678 61.360 62.100 -0.104 0.000 1.000 122 T CB 1.500 70.313 68.868 -0.090 0.000 1.103 122 T HN 0.703 nan 8.240 nan 0.000 0.486 123 R N 0.495 120.953 120.500 -0.069 0.000 2.112 123 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 123 R C -0.139 176.133 176.300 -0.045 0.000 1.137 123 R CA 1.942 58.015 56.100 -0.044 0.000 0.944 123 R CB -0.304 29.984 30.300 -0.020 0.000 0.857 123 R HN 0.737 nan 8.270 nan 0.000 0.435 127 L N 2.350 123.642 121.223 0.114 0.000 2.350 127 L HA 0.401 4.741 4.340 -0.000 0.000 0.275 127 L C 0.339 177.241 176.870 0.054 0.000 1.099 127 L CA -0.666 54.220 54.840 0.077 0.000 0.808 127 L CB 0.608 42.694 42.059 0.044 0.000 1.149 127 L HN 0.062 nan 8.230 nan 0.000 0.442 128 D N 0.188 120.617 120.400 0.048 0.000 2.447 128 D HA 0.014 4.654 4.640 -0.000 0.000 0.265 128 D C 0.425 176.739 176.300 0.022 0.000 1.250 128 D CA -0.536 53.485 54.000 0.035 0.000 1.046 128 D CB 0.547 41.366 40.800 0.032 0.000 1.095 128 D HN 0.360 nan 8.370 nan 0.000 0.555 129 D N -1.096 119.314 120.400 0.017 0.000 2.265 129 D HA -0.134 4.505 4.640 -0.000 0.000 0.208 129 D C 1.449 177.755 176.300 0.010 0.000 0.977 129 D CA 0.995 55.001 54.000 0.011 0.000 0.871 129 D CB 0.014 40.819 40.800 0.009 0.000 0.925 129 D HN 0.340 nan 8.370 nan 0.000 0.485 130 Q N -0.836 118.972 119.800 0.012 0.000 2.403 130 Q HA 0.172 4.512 4.340 -0.000 0.000 0.203 130 Q C 1.255 177.263 176.000 0.012 0.000 0.932 130 Q CA 0.579 56.388 55.803 0.011 0.000 0.945 130 Q CB 0.856 29.601 28.738 0.010 0.000 1.045 130 Q HN 0.355 nan 8.270 nan 0.000 0.511 131 G N 1.369 110.178 108.800 0.016 0.000 2.141 131 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.231 131 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.231 131 G C -0.168 174.746 174.900 0.023 0.000 0.984 131 G CA 0.040 45.151 45.100 0.018 0.000 0.660 131 G HN 0.409 nan 8.290 nan 0.000 0.525 132 N N 1.291 120.006 118.700 0.026 0.000 2.399 132 N HA 0.560 5.300 4.740 -0.000 0.000 0.295 132 N C -2.818 172.716 175.510 0.041 0.000 1.048 132 N CA -1.786 51.281 53.050 0.027 0.000 0.886 132 N CB 1.782 40.280 38.487 0.019 0.000 1.185 132 N HN -0.017 nan 8.380 nan 0.000 0.487 133 P HA -0.055 nan 4.420 nan 0.000 0.266 133 P C -1.040 176.289 177.300 0.048 0.000 1.195 133 P CA 0.360 63.498 63.100 0.064 0.000 0.768 133 P CB 0.468 32.196 31.700 0.046 0.000 0.838 134 D N 1.459 121.901 120.400 0.070 0.000 2.441 134 D HA 0.081 4.721 4.640 -0.000 0.000 0.231 134 D C 0.960 177.266 176.300 0.010 0.000 1.073 134 D CA -0.273 53.755 54.000 0.048 0.000 0.850 134 D CB 0.717 41.562 40.800 0.076 0.000 1.062 134 D HN 0.200 nan 8.370 nan 0.000 0.524 135 S N 3.538 119.223 115.700 -0.024 0.000 2.419 135 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 135 S C 1.557 176.120 174.600 -0.063 0.000 1.016 135 S CA 0.674 58.832 58.200 -0.070 0.000 0.974 135 S CB -0.025 63.142 63.200 -0.055 0.000 0.786 135 S HN 0.447 nan 8.310 nan 0.000 0.492 136 K N 1.381 121.770 120.400 -0.018 0.000 2.097 136 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 136 K C 2.296 178.904 176.600 0.015 0.000 1.049 136 K CA 1.325 57.611 56.287 -0.001 0.000 0.933 136 K CB -0.148 32.363 32.500 0.018 0.000 0.717 136 K HN 0.418 nan 8.250 nan 0.000 0.442 137 K N 0.529 120.959 120.400 0.050 0.000 2.097 137 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 137 K C 2.142 178.783 176.600 0.067 0.000 1.050 137 K CA 1.700 58.074 56.287 0.145 0.000 0.938 137 K CB -0.015 32.669 32.500 0.306 0.000 0.718 137 K HN 0.151 nan 8.250 nan 0.000 0.442 138 S N -0.127 115.408 115.700 -0.274 0.000 2.593 138 S HA 0.118 4.588 4.470 -0.000 0.000 0.217 138 S C 1.572 175.982 174.600 -0.316 0.000 0.966 138 S CA 0.158 57.943 58.200 -0.691 0.000 0.914 138 S CB 0.071 62.531 63.200 -1.234 0.000 0.776 138 S HN 0.155 nan 8.310 nan 0.000 0.523 139 L N 0.588 121.714 121.223 -0.162 0.000 2.730 139 L HA 0.222 4.562 4.340 -0.000 0.000 0.236 139 L C 2.104 178.941 176.870 -0.056 0.000 1.061 139 L CA 0.929 55.707 54.840 -0.103 0.000 0.898 139 L CB 0.268 42.276 42.059 -0.085 0.000 1.270 139 L HN 0.486 nan 8.230 nan 0.000 0.500 140 T N -4.208 110.330 114.554 -0.026 0.000 3.004 140 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 140 T C 0.789 175.504 174.700 0.025 0.000 0.986 140 T CA 0.199 62.300 62.100 0.003 0.000 0.902 140 T CB 0.196 69.079 68.868 0.025 0.000 1.118 140 T HN 0.152 nan 8.240 nan 0.000 0.522 141 S N 0.410 116.136 115.700 0.043 0.000 2.707 141 S HA 0.376 4.846 4.470 -0.000 0.000 0.276 141 S C 0.680 175.314 174.600 0.057 0.000 1.179 141 S CA -0.387 57.874 58.200 0.102 0.000 0.992 141 S CB 0.732 64.020 63.200 0.146 0.000 1.030 141 S HN 0.254 nan 8.310 nan 0.000 0.554 142 H N 0.237 119.326 119.070 0.032 0.000 2.521 142 H HA 0.200 4.756 4.556 -0.000 0.000 0.286 142 H C 1.274 176.631 175.328 0.048 0.000 1.034 142 H CA 1.300 57.356 56.048 0.012 0.000 1.278 142 H CB -0.445 29.317 29.762 -0.001 0.000 1.386 142 H HN 0.425 nan 8.280 nan 0.000 0.567 143 L N -0.485 120.857 121.223 0.199 0.000 2.478 143 L HA 0.032 4.372 4.340 -0.000 0.000 0.223 143 L C 2.214 179.264 176.870 0.299 0.000 1.140 143 L CA 0.487 55.452 54.840 0.208 0.000 0.842 143 L CB -0.166 42.023 42.059 0.217 0.000 0.953 143 L HN 0.290 nan 8.230 nan 0.000 0.452 144 A N -0.981 121.954 122.820 0.192 0.000 2.206 144 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 144 A C 1.166 178.789 177.584 0.066 0.000 1.158 144 A CA 0.249 52.349 52.037 0.104 0.000 0.761 144 A CB -0.109 18.881 19.000 -0.017 0.000 0.801 144 A HN 0.286 nan 8.150 nan 0.000 0.473 145 S N -0.041 115.698 115.700 0.064 0.000 2.525 145 S HA 0.549 5.018 4.470 -0.000 0.000 0.278 145 S C 0.434 175.071 174.600 0.063 0.000 1.234 145 S CA -0.213 58.008 58.200 0.035 0.000 1.058 145 S CB 1.527 64.730 63.200 0.005 0.000 0.983 145 S HN 0.540 nan 8.310 nan 0.000 0.495 146 G N 1.011 109.840 108.800 0.048 0.000 2.461 146 G HA2 0.490 4.450 3.960 -0.000 0.000 0.329 146 G HA3 0.490 4.450 3.960 -0.000 0.000 0.329 146 G C -0.512 174.425 174.900 0.063 0.000 1.170 146 G CA -0.663 44.476 45.100 0.065 0.000 0.935 146 G HN 0.564 nan 8.290 nan 0.000 0.492 147 T N 3.119 117.734 114.554 0.101 0.000 2.784 147 T HA 0.255 4.605 4.350 -0.000 0.000 0.291 147 T C -2.148 172.554 174.700 0.003 0.000 0.942 147 T CA -0.223 61.946 62.100 0.115 0.000 1.161 147 T CB 0.884 69.890 68.868 0.231 0.000 0.885 147 T HN 0.194 nan 8.240 nan 0.000 0.534 148 P HA 0.179 nan 4.420 nan 0.000 0.265 148 P C 0.785 177.802 177.300 -0.471 0.000 1.193 148 P CA 0.052 63.072 63.100 -0.135 0.000 0.765 148 P CB 0.492 32.219 31.700 0.044 0.000 0.823 149 G N 1.214 109.716 108.800 -0.497 0.000 3.079 149 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.233 149 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.233 149 G C 1.141 175.896 174.900 -0.242 0.000 1.062 149 G CA 0.122 44.862 45.100 -0.599 0.000 0.809 149 G HN 0.351 nan 8.290 nan 0.000 0.535 150 T N 1.469 115.821 114.554 -0.337 0.000 2.635 150 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 150 T C 2.552 176.669 174.700 -0.972 0.000 1.040 150 T CA 1.725 63.389 62.100 -0.726 0.000 1.156 150 T CB -0.299 68.152 68.868 -0.695 0.000 0.863 150 T HN 0.035 nan 8.240 nan 0.000 0.430 151 V N 1.599 121.080 119.914 -0.722 0.000 2.332 151 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 151 V C 2.847 178.875 176.094 -0.109 0.000 1.055 151 V CA 1.748 63.798 62.300 -0.417 0.000 1.038 151 V CB -1.215 30.295 31.823 -0.521 0.000 0.651 151 V HN 0.565 nan 8.190 nan 0.000 0.450 152 A N 0.393 123.216 122.820 0.005 0.000 1.898 152 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 152 A C 2.424 179.973 177.584 -0.057 0.000 1.181 152 A CA 1.873 53.919 52.037 0.015 0.000 0.620 152 A CB -1.174 17.811 19.000 -0.024 0.000 0.819 152 A HN 0.521 nan 8.150 nan 0.000 0.442 153 G N -1.113 107.535 108.800 -0.253 0.000 2.418 153 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 153 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 153 G C 1.309 176.044 174.900 -0.275 0.000 1.158 153 G CA 1.050 45.912 45.100 -0.397 0.000 0.771 153 G HN 0.361 nan 8.290 nan 0.000 0.545 154 F N 1.714 121.375 119.950 -0.481 0.000 2.171 154 F HA 0.020 4.547 4.527 -0.000 0.000 0.300 154 F C 2.993 178.756 175.800 -0.062 0.000 1.090 154 F CA 0.829 58.680 58.000 -0.249 0.000 1.293 154 F CB -0.830 38.053 39.000 -0.195 0.000 1.013 154 F HN 0.109 nan 8.300 nan 0.000 0.486 155 S N 0.191 115.988 115.700 0.161 0.000 2.387 155 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 155 S C 2.231 176.876 174.600 0.076 0.000 1.026 155 S CA 0.446 58.718 58.200 0.120 0.000 0.972 155 S CB -0.447 62.821 63.200 0.114 0.000 0.814 155 S HN 0.355 nan 8.310 nan 0.000 0.477 156 L N 1.213 122.474 121.223 0.064 0.000 2.017 156 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 156 L C 2.433 179.352 176.870 0.082 0.000 1.073 156 L CA 1.596 56.470 54.840 0.057 0.000 0.745 156 L CB -0.569 41.533 42.059 0.073 0.000 0.894 156 L HN 0.344 nan 8.230 nan 0.000 0.432 157 A N -0.286 122.617 122.820 0.139 0.000 1.873 157 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 157 A C 2.153 179.829 177.584 0.154 0.000 1.186 157 A CA 1.784 53.952 52.037 0.217 0.000 0.616 157 A CB -0.910 18.216 19.000 0.210 0.000 0.823 157 A HN 0.465 nan 8.150 nan 0.000 0.442 158 L N 0.146 121.427 121.223 0.097 0.000 2.012 158 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 158 L C 1.671 178.555 176.870 0.023 0.000 1.073 158 L CA 2.531 57.405 54.840 0.057 0.000 0.748 158 L CB -0.579 41.509 42.059 0.049 0.000 0.891 158 L HN 0.354 nan 8.230 nan 0.000 0.431 159 D N -0.649 119.754 120.400 0.006 0.000 2.144 159 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 159 D C 2.119 178.362 176.300 -0.095 0.000 0.984 159 D CA 1.384 55.365 54.000 -0.032 0.000 0.834 159 D CB -0.010 40.775 40.800 -0.026 0.000 0.955 159 D HN 0.393 nan 8.370 nan 0.000 0.465 160 K N -1.040 119.256 120.400 -0.174 0.000 2.202 160 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 160 K C 0.957 177.228 176.600 -0.549 0.000 1.051 160 K CA 0.552 56.582 56.287 -0.428 0.000 0.977 160 K CB 0.262 32.361 32.500 -0.668 0.000 0.792 160 K HN 0.097 nan 8.250 nan 0.000 0.469 161 Y N -0.715 119.591 120.300 0.009 0.000 2.453 161 Y HA 0.340 4.890 4.550 -0.000 0.000 0.247 161 Y C 1.008 176.907 175.900 -0.002 0.000 1.124 161 Y CA -0.334 57.768 58.100 0.004 0.000 1.243 161 Y CB 0.717 39.181 38.460 0.007 0.000 1.213 161 Y HN 0.009 nan 8.280 nan 0.000 0.523 162 G N 0.191 109.053 108.800 0.104 0.000 2.532 162 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 162 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 162 G C -0.088 174.829 174.900 0.028 0.000 1.349 162 G CA 0.141 45.276 45.100 0.058 0.000 1.038 162 G HN 0.100 nan 8.290 nan 0.000 0.518 166 L N 2.152 123.347 121.223 -0.047 0.000 2.043 166 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 166 L C 2.116 178.905 176.870 -0.134 0.000 1.075 166 L CA 2.840 57.633 54.840 -0.079 0.000 0.752 166 L CB -0.731 41.297 42.059 -0.052 0.000 0.891 166 L HN 0.617 nan 8.230 nan 0.000 0.432 167 N N -0.480 118.154 118.700 -0.110 0.000 2.149 167 N HA -0.273 4.467 4.740 -0.000 0.000 0.188 167 N C 1.660 177.102 175.510 -0.114 0.000 1.019 167 N CA 1.821 54.794 53.050 -0.128 0.000 0.857 167 N CB -0.462 37.962 38.487 -0.105 0.000 0.997 167 N HN 0.482 nan 8.380 nan 0.000 0.426 168 K N 0.519 120.869 120.400 -0.084 0.000 2.155 168 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 168 K C 2.102 178.662 176.600 -0.066 0.000 1.052 168 K CA 1.316 57.567 56.287 -0.061 0.000 0.948 168 K CB 0.047 32.522 32.500 -0.042 0.000 0.728 168 K HN 0.258 nan 8.250 nan 0.000 0.448 169 V N -2.318 117.541 119.914 -0.092 0.000 3.306 169 V HA -0.017 4.103 4.120 -0.000 0.000 0.264 169 V C 1.741 177.747 176.094 -0.146 0.000 1.149 169 V CA 0.668 62.913 62.300 -0.092 0.000 1.143 169 V CB 0.052 31.828 31.823 -0.080 0.000 0.767 169 V HN -0.083 nan 8.190 nan 0.000 0.476 170 V N 0.031 119.799 119.914 -0.243 0.000 2.992 170 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 170 V C 2.532 178.579 176.094 -0.077 0.000 1.090 170 V CA 1.483 63.580 62.300 -0.337 0.000 1.101 170 V CB 0.190 31.701 31.823 -0.520 0.000 0.743 170 V HN 0.585 nan 8.190 nan 0.000 0.468 171 Q N 1.165 120.943 119.800 -0.036 0.000 2.096 171 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 171 Q C -0.229 175.854 176.000 0.140 0.000 0.993 171 Q CA 2.658 58.509 55.803 0.080 0.000 0.862 171 Q CB -1.461 27.302 28.738 0.041 0.000 0.915 171 Q HN 0.430 nan 8.270 nan 0.000 0.416 172 P HA -0.141 nan 4.420 nan 0.000 0.215 172 P C 0.721 178.070 177.300 0.083 0.000 1.157 172 P CA 2.184 65.323 63.100 0.065 0.000 0.868 172 P CB -0.349 31.371 31.700 0.034 0.000 0.788 173 A N -1.124 121.762 122.820 0.110 0.000 1.902 173 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 173 A C 2.107 179.791 177.584 0.167 0.000 1.181 173 A CA 1.359 53.482 52.037 0.143 0.000 0.623 173 A CB -1.852 17.280 19.000 0.219 0.000 0.818 173 A HN 0.149 nan 8.150 nan 0.000 0.443 174 F N 1.090 121.067 119.950 0.044 0.000 2.095 174 F HA -0.187 4.340 4.527 0.000 0.000 0.298 174 F C 2.108 177.939 175.800 0.051 0.000 1.104 174 F CA 2.209 60.235 58.000 0.042 0.000 1.232 174 F CB -0.291 38.715 39.000 0.009 0.000 0.987 174 F HN 0.139 nan 8.300 nan 0.000 0.475 175 K N 0.289 120.605 120.400 -0.139 0.000 2.057 175 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 175 K C 2.172 178.689 176.600 -0.139 0.000 1.049 175 K CA 1.830 57.980 56.287 -0.229 0.000 0.931 175 K CB -0.556 31.921 32.500 -0.038 0.000 0.714 175 K HN 0.362 nan 8.250 nan 0.000 0.440 176 L N 0.531 121.742 121.223 -0.020 0.000 2.083 176 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 176 L C 2.571 179.514 176.870 0.122 0.000 1.083 176 L CA 1.106 55.995 54.840 0.081 0.000 0.752 176 L CB -0.482 41.622 42.059 0.075 0.000 0.899 176 L HN 0.211 nan 8.230 nan 0.000 0.433 177 A N -0.242 122.602 122.820 0.040 0.000 1.897 177 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 177 A C 2.447 179.986 177.584 -0.076 0.000 1.181 177 A CA 1.358 53.419 52.037 0.041 0.000 0.620 177 A CB -0.451 18.589 19.000 0.066 0.000 0.821 177 A HN 0.309 nan 8.150 nan 0.000 0.443 178 R N -0.365 119.983 120.500 -0.253 0.000 2.062 178 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 178 R C 0.967 177.166 176.300 -0.168 0.000 1.136 178 R CA 1.841 57.766 56.100 -0.292 0.000 0.948 178 R CB -0.235 29.695 30.300 -0.616 0.000 0.845 178 R HN 0.421 nan 8.270 nan 0.000 0.430 179 D N -0.720 119.594 120.400 -0.143 0.000 2.305 179 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 179 D C 0.826 177.102 176.300 -0.039 0.000 0.974 179 D CA 1.108 55.062 54.000 -0.076 0.000 0.871 179 D CB 0.420 41.185 40.800 -0.057 0.000 0.947 179 D HN 0.494 nan 8.370 nan 0.000 0.516 180 G N 0.809 109.606 108.800 -0.007 0.000 2.746 180 G HA2 0.005 3.965 3.960 -0.000 0.000 0.685 180 G HA3 0.005 3.965 3.960 -0.000 0.000 0.685 180 G C -0.591 174.370 174.900 0.101 0.000 1.350 180 G CA -0.444 44.644 45.100 -0.019 0.000 0.837 180 G HN 0.264 nan 8.290 nan 0.000 0.564 181 F N -1.807 118.142 119.950 -0.002 0.000 2.662 181 F HA 0.811 5.338 4.527 -0.000 0.000 0.312 181 F C -0.281 175.528 175.800 0.015 0.000 1.113 181 F CA -2.059 55.947 58.000 0.009 0.000 0.951 181 F CB 1.000 40.013 39.000 0.022 0.000 1.344 181 F HN 0.538 nan 8.300 nan 0.000 0.462 182 I N 3.163 123.846 120.570 0.189 0.000 2.471 182 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 182 I C 0.158 176.375 176.117 0.168 0.000 1.079 182 I CA -0.598 60.754 61.300 0.086 0.000 1.398 182 I CB 1.018 39.072 38.000 0.090 0.000 1.403 182 I HN 0.443 nan 8.210 nan 0.000 0.530 183 V N 8.158 128.093 119.914 0.035 0.000 2.479 183 V HA -0.006 4.114 4.120 -0.000 0.000 0.281 183 V C 0.674 176.836 176.094 0.113 0.000 1.031 183 V CA -0.391 61.967 62.300 0.096 0.000 1.038 183 V CB 0.171 32.001 31.823 0.013 0.000 0.981 183 V HN 0.906 nan 8.190 nan 0.000 0.478 184 N N 3.613 122.406 118.700 0.155 0.000 2.514 184 N HA 0.209 4.949 4.740 -0.000 0.000 0.299 184 N C 0.639 176.200 175.510 0.085 0.000 1.292 184 N CA -0.628 52.487 53.050 0.108 0.000 0.963 184 N CB 0.361 38.915 38.487 0.111 0.000 1.124 184 N HN 0.445 nan 8.380 nan 0.000 0.580 185 D N -0.691 119.750 120.400 0.069 0.000 2.097 185 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 185 D C 1.688 178.032 176.300 0.073 0.000 0.984 185 D CA 1.804 55.840 54.000 0.059 0.000 0.826 185 D CB -0.296 40.532 40.800 0.048 0.000 0.973 185 D HN 0.652 nan 8.370 nan 0.000 0.460 186 A N 1.388 124.260 122.820 0.086 0.000 1.865 186 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 186 A C 2.188 179.841 177.584 0.114 0.000 1.191 186 A CA 1.146 53.244 52.037 0.103 0.000 0.623 186 A CB -0.784 18.285 19.000 0.116 0.000 0.826 186 A HN 0.207 nan 8.150 nan 0.000 0.444 187 L N -0.396 120.907 121.223 0.133 0.000 2.056 187 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 187 L C 2.697 179.625 176.870 0.097 0.000 1.078 187 L CA 2.136 57.055 54.840 0.132 0.000 0.749 187 L CB -0.949 41.232 42.059 0.204 0.000 0.901 187 L HN 0.360 nan 8.230 nan 0.000 0.433 188 A N -0.568 122.299 122.820 0.079 0.000 1.883 188 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 188 A C 1.990 179.598 177.584 0.040 0.000 1.186 188 A CA 2.017 54.078 52.037 0.039 0.000 0.624 188 A CB -0.925 18.090 19.000 0.024 0.000 0.822 188 A HN 0.535 nan 8.150 nan 0.000 0.444 189 D N 0.185 120.621 120.400 0.060 0.000 2.117 189 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 189 D C 1.363 177.734 176.300 0.118 0.000 0.987 189 D CA 1.385 55.428 54.000 0.071 0.000 0.829 189 D CB -0.444 40.403 40.800 0.078 0.000 0.961 189 D HN 0.395 nan 8.370 nan 0.000 0.460 190 D N 0.198 120.682 120.400 0.141 0.000 2.144 190 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 190 D C 2.387 178.804 176.300 0.195 0.000 0.978 190 D CA 0.254 54.382 54.000 0.214 0.000 0.833 190 D CB -0.207 40.645 40.800 0.087 0.000 0.961 190 D HN 0.214 nan 8.370 nan 0.000 0.470 191 L N 0.668 121.963 121.223 0.120 0.000 2.046 191 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 191 L C 2.501 179.476 176.870 0.174 0.000 1.077 191 L CA 1.215 56.141 54.840 0.142 0.000 0.747 191 L CB -0.262 41.840 42.059 0.071 0.000 0.896 191 L HN -0.002 nan 8.230 nan 0.000 0.432 192 K N -0.738 119.709 120.400 0.078 0.000 2.062 192 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 192 K C 1.963 178.603 176.600 0.068 0.000 1.051 192 K CA 1.678 57.998 56.287 0.055 0.000 0.941 192 K CB 0.061 32.558 32.500 -0.005 0.000 0.719 192 K HN 0.173 nan 8.250 nan 0.000 0.440 193 T N -0.298 114.278 114.554 0.036 0.000 2.770 193 T HA -0.046 4.304 4.350 -0.000 0.000 0.258 193 T C 1.380 175.944 174.700 -0.227 0.000 1.039 193 T CA 1.236 63.260 62.100 -0.127 0.000 1.143 193 T CB -0.235 68.500 68.868 -0.222 0.000 0.866 193 T HN 0.251 nan 8.240 nan 0.000 0.428 194 Y N 0.579 120.901 120.300 0.037 0.000 2.441 194 Y HA 0.349 4.899 4.550 -0.000 0.000 0.288 194 Y C 2.746 178.662 175.900 0.028 0.000 1.118 194 Y CA 0.044 58.154 58.100 0.017 0.000 1.215 194 Y CB -0.793 37.659 38.460 -0.013 0.000 1.118 194 Y HN 0.223 nan 8.280 nan 0.000 0.547 195 G N -0.431 108.510 108.800 0.234 0.000 2.442 195 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 195 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 195 G C 1.784 176.789 174.900 0.175 0.000 1.141 195 G CA 1.372 46.593 45.100 0.201 0.000 0.763 195 G HN 0.335 nan 8.290 nan 0.000 0.554 196 S N 0.466 116.362 115.700 0.328 0.000 2.419 196 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 196 S C 2.036 176.640 174.600 0.007 0.000 1.019 196 S CA 1.267 59.621 58.200 0.257 0.000 0.982 196 S CB -0.152 63.226 63.200 0.296 0.000 0.789 196 S HN 0.619 nan 8.310 nan 0.000 0.490 197 E N 0.170 120.373 120.200 0.004 0.000 2.358 197 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 197 E C 1.752 178.312 176.600 -0.066 0.000 1.010 197 E CA 1.144 57.526 56.400 -0.031 0.000 0.856 197 E CB 0.195 29.890 29.700 -0.008 0.000 0.795 197 E HN 0.603 nan 8.360 nan 0.000 0.504 198 V N -3.676 116.185 119.914 -0.088 0.000 3.161 198 V HA 0.063 4.183 4.120 -0.000 0.000 0.228 198 V C 1.906 177.926 176.094 -0.123 0.000 1.415 198 V CA -0.209 62.044 62.300 -0.077 0.000 1.285 198 V CB -0.434 31.391 31.823 0.002 0.000 1.100 198 V HN 0.045 nan 8.190 nan 0.000 0.478 199 L N 1.596 122.698 121.223 -0.201 0.000 2.013 199 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 199 L C 0.060 176.676 176.870 -0.424 0.000 1.073 199 L CA 2.498 57.198 54.840 -0.234 0.000 0.753 199 L CB -1.802 40.126 42.059 -0.219 0.000 0.890 199 L HN 0.374 nan 8.230 nan 0.000 0.432 200 P HA -0.107 nan 4.420 nan 0.000 0.237 200 P C 0.454 177.491 177.300 -0.438 0.000 1.178 200 P CA 1.152 63.770 63.100 -0.803 0.000 0.766 200 P CB -0.289 30.705 31.700 -1.176 0.000 0.876 201 N N -1.163 117.276 118.700 -0.435 0.000 2.467 201 N HA -0.024 4.715 4.740 -0.000 0.000 0.184 201 N C 0.080 175.171 175.510 -0.698 0.000 1.106 201 N CA 0.128 52.867 53.050 -0.519 0.000 0.892 201 N CB -0.083 38.054 38.487 -0.582 0.000 0.969 201 N HN 0.305 nan 8.380 nan 0.000 0.454 202 H N -0.285 118.730 119.070 -0.092 0.000 2.658 202 H HA 0.102 4.658 4.556 -0.000 0.000 0.337 202 H C 0.367 175.679 175.328 -0.027 0.000 1.009 202 H CA -0.454 55.574 56.048 -0.034 0.000 1.231 202 H CB 2.162 31.914 29.762 -0.016 0.000 1.508 202 H HN -0.031 nan 8.280 nan 0.000 0.517 203 E N 2.720 122.966 120.200 0.078 0.000 2.086 203 E HA -0.242 4.107 4.350 -0.000 0.000 0.200 203 E C 1.585 178.221 176.600 0.061 0.000 1.012 203 E CA 2.240 58.668 56.400 0.047 0.000 0.812 203 E CB 0.220 29.943 29.700 0.039 0.000 0.743 203 E HN 0.711 nan 8.360 nan 0.000 0.453 204 N N -0.594 118.154 118.700 0.080 0.000 2.188 204 N HA -0.076 4.663 4.740 -0.000 0.000 0.184 204 N C 1.680 177.240 175.510 0.083 0.000 1.018 204 N CA 1.658 54.746 53.050 0.064 0.000 0.858 204 N CB -0.771 37.749 38.487 0.055 0.000 0.989 204 N HN -0.004 nan 8.380 nan 0.000 0.426 205 S N 0.528 116.311 115.700 0.137 0.000 2.368 205 S HA -0.067 4.402 4.470 -0.000 0.000 0.224 205 S C 1.692 176.429 174.600 0.229 0.000 1.029 205 S CA 0.878 59.216 58.200 0.231 0.000 0.988 205 S CB -0.215 63.125 63.200 0.235 0.000 0.838 205 S HN 0.482 nan 8.310 nan 0.000 0.462 206 K N 1.537 122.003 120.400 0.110 0.000 2.097 206 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 206 K C 2.153 178.844 176.600 0.152 0.000 1.049 206 K CA 1.111 57.453 56.287 0.091 0.000 0.933 206 K CB -0.321 32.163 32.500 -0.026 0.000 0.717 206 K HN 0.308 nan 8.250 nan 0.000 0.442 207 A N 0.806 123.672 122.820 0.078 0.000 2.019 207 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 207 A C 1.930 179.504 177.584 -0.017 0.000 1.164 207 A CA 1.307 53.367 52.037 0.038 0.000 0.644 207 A CB -0.350 18.658 19.000 0.013 0.000 0.805 207 A HN 0.341 nan 8.150 nan 0.000 0.449 208 I N -2.935 117.581 120.570 -0.090 0.000 2.556 208 I HA 0.003 4.173 4.170 -0.000 0.000 0.251 208 I C 1.604 177.481 176.117 -0.400 0.000 1.105 208 I CA 0.779 61.869 61.300 -0.350 0.000 1.436 208 I CB -0.062 37.527 38.000 -0.685 0.000 1.139 208 I HN 0.258 nan 8.210 nan 0.000 0.438 209 F N -0.915 119.144 119.950 0.182 0.000 2.746 209 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 209 F C 0.950 176.986 175.800 0.394 0.000 1.113 209 F CA -0.192 57.964 58.000 0.261 0.000 1.367 209 F CB -0.008 39.187 39.000 0.325 0.000 1.111 209 F HN -0.010 nan 8.300 nan 0.000 0.590 210 W N 1.352 122.728 121.300 0.127 0.000 2.578 210 W HA 0.488 5.149 4.660 0.000 0.000 0.346 210 W C -0.337 176.197 176.519 0.026 0.000 1.075 210 W CA -0.972 56.418 57.345 0.076 0.000 1.233 210 W CB 1.681 31.182 29.460 0.069 0.000 1.358 210 W HN -0.413 nan 8.180 nan 0.000 0.574 211 K N 2.436 122.852 120.400 0.027 0.000 2.619 211 K HA 0.089 4.409 4.320 -0.000 0.000 0.251 211 K C -0.557 176.031 176.600 -0.020 0.000 0.987 211 K CA -0.211 56.078 56.287 0.004 0.000 0.844 211 K CB 1.044 33.514 32.500 -0.049 0.000 1.237 211 K HN 0.660 nan 8.250 nan 0.000 0.447 212 E N 2.285 122.504 120.200 0.032 0.000 2.513 212 E HA -0.251 4.099 4.350 -0.000 0.000 0.257 212 E C 0.433 177.061 176.600 0.046 0.000 1.098 212 E CA 0.729 57.144 56.400 0.026 0.000 0.752 212 E CB -1.471 28.224 29.700 -0.009 0.000 1.324 212 E HN 1.169 nan 8.360 nan 0.000 0.403 213 G N -0.630 108.252 108.800 0.137 0.000 2.162 213 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 213 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 213 G C -0.003 175.002 174.900 0.174 0.000 0.976 213 G CA 0.860 46.094 45.100 0.223 0.000 0.655 213 G HN 0.281 nan 8.290 nan 0.000 0.533 214 E N 0.213 120.318 120.200 -0.158 0.000 2.343 214 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 214 E C -2.682 173.184 176.600 -1.222 0.000 0.895 214 E CA -1.796 54.296 56.400 -0.514 0.000 0.767 214 E CB 2.720 32.260 29.700 -0.267 0.000 1.248 214 E HN 0.143 nan 8.360 nan 0.000 0.440 215 P HA 0.136 nan 4.420 nan 0.000 0.272 215 P C 0.167 177.088 177.300 -0.630 0.000 1.223 215 P CA -0.253 61.882 63.100 -1.608 0.000 0.784 215 P CB 0.807 31.699 31.700 -1.346 0.000 0.923 216 L N 1.952 122.966 121.223 -0.348 0.000 2.514 216 L HA 0.047 4.387 4.340 -0.000 0.000 0.280 216 L C 1.346 178.126 176.870 -0.150 0.000 1.223 216 L CA 0.449 55.185 54.840 -0.173 0.000 0.864 216 L CB -0.215 41.802 42.059 -0.069 0.000 1.118 216 L HN 0.291 nan 8.230 nan 0.000 0.494 217 K N 2.634 122.965 120.400 -0.116 0.000 2.211 217 K HA 0.315 4.635 4.320 -0.000 0.000 0.237 217 K C -0.497 176.077 176.600 -0.044 0.000 1.002 217 K CA -1.035 55.203 56.287 -0.082 0.000 0.885 217 K CB 1.018 33.470 32.500 -0.081 0.000 1.136 217 K HN 0.345 nan 8.250 nan 0.000 0.448 218 K N 0.143 120.530 120.400 -0.022 0.000 2.484 218 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 218 K C 0.704 177.299 176.600 -0.008 0.000 1.013 218 K CA 1.437 57.724 56.287 0.000 0.000 1.029 218 K CB -0.143 32.363 32.500 0.010 0.000 0.902 218 K HN 0.758 nan 8.250 nan 0.000 0.481 219 G N 3.151 111.951 108.800 0.000 0.000 2.284 219 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.230 219 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.230 219 G C -0.231 174.655 174.900 -0.024 0.000 1.021 219 G CA 0.126 45.222 45.100 -0.006 0.000 0.619 219 G HN 0.706 nan 8.290 nan 0.000 0.510 220 D N 1.188 121.563 120.400 -0.041 0.000 2.360 220 D HA 0.520 5.160 4.640 -0.000 0.000 0.242 220 D C 0.445 176.689 176.300 -0.094 0.000 1.184 220 D CA 0.716 54.676 54.000 -0.065 0.000 0.930 220 D CB 0.784 41.537 40.800 -0.078 0.000 1.161 220 D HN 0.103 nan 8.370 nan 0.000 0.447 221 T N 1.345 115.830 114.554 -0.116 0.000 2.767 221 T HA 0.360 4.710 4.350 -0.000 0.000 0.284 221 T C -0.327 174.225 174.700 -0.245 0.000 0.973 221 T CA -0.586 61.412 62.100 -0.171 0.000 0.996 221 T CB 0.713 69.510 68.868 -0.118 0.000 0.927 221 T HN 0.084 nan 8.240 nan 0.000 0.456 222 L N 6.166 127.121 121.223 -0.447 0.000 2.262 222 L HA 0.606 4.946 4.340 -0.000 0.000 0.288 222 L C -0.891 175.730 176.870 -0.415 0.000 1.035 222 L CA -0.355 54.206 54.840 -0.464 0.000 0.820 222 L CB 0.546 42.224 42.059 -0.635 0.000 1.204 222 L HN 0.391 nan 8.230 nan 0.000 0.424 223 V N 5.444 125.214 119.914 -0.239 0.000 2.435 223 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 223 V C -0.169 175.841 176.094 -0.140 0.000 1.030 223 V CA -0.500 61.707 62.300 -0.156 0.000 0.881 223 V CB 1.581 33.334 31.823 -0.117 0.000 0.983 223 V HN 0.742 nan 8.190 nan 0.000 0.445 224 Q N 2.868 122.618 119.800 -0.083 0.000 2.907 224 Q HA 0.449 4.789 4.340 -0.000 0.000 0.262 224 Q C 0.975 176.955 176.000 -0.032 0.000 0.997 224 Q CA -0.244 55.517 55.803 -0.070 0.000 0.797 224 Q CB 1.489 30.221 28.738 -0.009 0.000 1.228 224 Q HN 0.922 nan 8.270 nan 0.000 0.466 225 A N 1.630 124.423 122.820 -0.045 0.000 1.908 225 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 225 A C 1.646 179.240 177.584 0.017 0.000 1.181 225 A CA 1.782 53.808 52.037 -0.018 0.000 0.627 225 A CB -0.142 18.844 19.000 -0.023 0.000 0.818 225 A HN 0.471 nan 8.150 nan 0.000 0.445 226 N N -0.371 118.333 118.700 0.008 0.000 2.142 226 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 226 N C 1.542 177.089 175.510 0.061 0.000 1.023 226 N CA 1.387 54.454 53.050 0.028 0.000 0.852 226 N CB -0.587 37.907 38.487 0.011 0.000 0.998 226 N HN 0.403 nan 8.380 nan 0.000 0.424 227 L N 1.025 122.288 121.223 0.066 0.000 2.083 227 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 227 L C 2.004 178.967 176.870 0.155 0.000 1.083 227 L CA 1.397 56.305 54.840 0.113 0.000 0.752 227 L CB -0.920 41.212 42.059 0.122 0.000 0.899 227 L HN 0.136 nan 8.230 nan 0.000 0.433 228 A N -0.464 122.437 122.820 0.135 0.000 1.883 228 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 228 A C 2.353 180.139 177.584 0.336 0.000 1.186 228 A CA 2.032 54.197 52.037 0.214 0.000 0.624 228 A CB -0.645 18.376 19.000 0.035 0.000 0.822 228 A HN 0.428 nan 8.150 nan 0.000 0.444 229 K N 0.444 120.968 120.400 0.206 0.000 2.057 229 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 229 K C 2.147 178.822 176.600 0.125 0.000 1.049 229 K CA 2.092 58.476 56.287 0.161 0.000 0.931 229 K CB -0.625 31.933 32.500 0.095 0.000 0.714 229 K HN 0.356 nan 8.250 nan 0.000 0.440 230 S N 0.641 116.415 115.700 0.123 0.000 2.359 230 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 230 S C 1.834 176.519 174.600 0.141 0.000 1.035 230 S CA 1.506 59.775 58.200 0.115 0.000 1.018 230 S CB -0.359 62.916 63.200 0.125 0.000 0.876 230 S HN 0.268 nan 8.310 nan 0.000 0.448 231 L N 1.139 122.477 121.223 0.190 0.000 2.046 231 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 231 L C 1.663 178.549 176.870 0.027 0.000 1.077 231 L CA 0.824 55.772 54.840 0.180 0.000 0.747 231 L CB -0.472 41.762 42.059 0.291 0.000 0.896 231 L HN 0.413 nan 8.230 nan 0.000 0.432 235 A N 1.005 123.768 122.820 -0.094 0.000 1.933 235 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 235 A C 1.925 179.448 177.584 -0.102 0.000 1.175 235 A CA 2.082 54.036 52.037 -0.139 0.000 0.628 235 A CB -0.376 18.495 19.000 -0.216 0.000 0.814 235 A HN 0.534 nan 8.150 nan 0.000 0.444 236 E N -0.517 119.628 120.200 -0.092 0.000 2.086 236 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 236 E C 1.057 177.638 176.600 -0.032 0.000 0.975 236 E CA 0.872 57.232 56.400 -0.067 0.000 0.813 236 E CB -0.086 29.571 29.700 -0.072 0.000 0.768 236 E HN 0.526 nan 8.360 nan 0.000 0.457 237 N N -0.084 118.608 118.700 -0.012 0.000 2.299 237 N HA 0.089 4.829 4.740 -0.000 0.000 0.187 237 N C 0.643 176.173 175.510 0.033 0.000 1.099 237 N CA 0.876 53.933 53.050 0.012 0.000 0.867 237 N CB 1.433 39.934 38.487 0.022 0.000 0.974 237 N HN 0.158 nan 8.380 nan 0.000 0.477 238 G N 1.565 110.385 108.800 0.033 0.000 2.728 238 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.294 238 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.294 238 G C -2.034 172.936 174.900 0.115 0.000 1.342 238 G CA -0.238 44.898 45.100 0.060 0.000 0.866 238 G HN 0.009 nan 8.290 nan 0.000 0.534 239 P HA -0.020 nan 4.420 nan 0.000 0.221 239 P C 0.870 178.368 177.300 0.329 0.000 1.145 239 P CA 1.677 64.931 63.100 0.257 0.000 0.795 239 P CB -0.019 31.835 31.700 0.258 0.000 0.775 240 D N 0.229 120.767 120.400 0.229 0.000 2.263 240 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 240 D C 1.946 178.348 176.300 0.171 0.000 0.971 240 D CA 0.977 55.106 54.000 0.214 0.000 0.867 240 D CB -0.426 40.453 40.800 0.131 0.000 0.929 240 D HN 0.247 nan 8.370 nan 0.000 0.492 241 E N -0.089 120.195 120.200 0.140 0.000 2.085 241 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 241 E C 1.798 178.432 176.600 0.056 0.000 0.994 241 E CA 0.906 57.358 56.400 0.085 0.000 0.801 241 E CB -0.535 29.213 29.700 0.080 0.000 0.743 241 E HN 0.346 nan 8.360 nan 0.000 0.453 242 F N -0.881 119.026 119.950 -0.072 0.000 2.163 242 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 242 F C 1.356 176.914 175.800 -0.404 0.000 1.094 242 F CA 1.260 59.094 58.000 -0.278 0.000 1.290 242 F CB -0.052 38.674 39.000 -0.456 0.000 1.017 242 F HN 0.064 nan 8.300 nan 0.000 0.483 243 Y N -0.355 120.100 120.300 0.259 0.000 2.510 243 Y HA 0.159 4.709 4.550 -0.000 0.000 0.273 243 Y C 1.626 177.571 175.900 0.076 0.000 1.119 243 Y CA 0.559 58.768 58.100 0.182 0.000 1.286 243 Y CB 0.025 38.627 38.460 0.237 0.000 1.061 243 Y HN -0.023 nan 8.280 nan 0.000 0.542 244 K N -1.729 118.760 120.400 0.149 0.000 2.567 244 K HA 0.249 4.569 4.320 -0.000 0.000 0.218 244 K C 1.208 177.827 176.600 0.033 0.000 1.440 244 K CA 0.373 56.715 56.287 0.091 0.000 0.995 244 K CB 0.851 33.416 32.500 0.109 0.000 1.186 244 K HN 0.151 nan 8.250 nan 0.000 0.593 245 G N 0.479 109.287 108.800 0.014 0.000 2.630 245 G HA2 0.025 3.985 3.960 -0.000 0.000 0.223 245 G HA3 0.025 3.985 3.960 -0.000 0.000 0.223 245 G C 0.855 175.730 174.900 -0.043 0.000 1.434 245 G CA -0.041 45.055 45.100 -0.006 0.000 1.057 245 G HN -0.109 nan 8.290 nan 0.000 0.570 246 T N 0.399 114.930 114.554 -0.038 0.000 2.720 246 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 246 T C 2.425 177.068 174.700 -0.095 0.000 1.037 246 T CA 1.406 63.476 62.100 -0.050 0.000 1.144 246 T CB -0.315 68.535 68.868 -0.030 0.000 0.864 246 T HN 0.312 nan 8.240 nan 0.000 0.444 247 I N 1.235 121.726 120.570 -0.132 0.000 2.208 247 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 247 I C 2.923 178.830 176.117 -0.350 0.000 1.097 247 I CA 1.173 62.327 61.300 -0.244 0.000 1.363 247 I CB -0.545 37.261 38.000 -0.324 0.000 1.051 247 I HN 0.202 nan 8.210 nan 0.000 0.413 248 A N 0.480 123.103 122.820 -0.328 0.000 1.908 248 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 248 A C 2.223 179.706 177.584 -0.168 0.000 1.181 248 A CA 2.183 54.048 52.037 -0.286 0.000 0.627 248 A CB -0.577 18.333 19.000 -0.150 0.000 0.818 248 A HN 0.416 nan 8.150 nan 0.000 0.445 249 E N 0.051 120.183 120.200 -0.114 0.000 2.106 249 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 249 E C 2.127 178.681 176.600 -0.077 0.000 0.984 249 E CA 1.672 58.029 56.400 -0.072 0.000 0.806 249 E CB -0.320 29.351 29.700 -0.048 0.000 0.750 249 E HN 0.730 nan 8.360 nan 0.000 0.458 250 Q N -0.346 119.395 119.800 -0.097 0.000 2.167 250 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 250 Q C 2.248 178.197 176.000 -0.084 0.000 0.970 250 Q CA 1.394 57.148 55.803 -0.080 0.000 0.855 250 Q CB -0.069 28.621 28.738 -0.081 0.000 0.911 250 Q HN 0.398 nan 8.270 nan 0.000 0.438 251 I N 0.410 120.900 120.570 -0.134 0.000 2.233 251 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 251 I C 2.419 178.500 176.117 -0.059 0.000 1.093 251 I CA 0.852 62.084 61.300 -0.114 0.000 1.380 251 I CB -0.381 37.501 38.000 -0.197 0.000 1.067 251 I HN 0.141 nan 8.210 nan 0.000 0.413 252 A N 0.114 122.896 122.820 -0.062 0.000 1.940 252 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 252 A C 2.315 179.885 177.584 -0.024 0.000 1.176 252 A CA 1.984 54.002 52.037 -0.031 0.000 0.631 252 A CB -0.736 18.247 19.000 -0.027 0.000 0.814 252 A HN 0.534 nan 8.150 nan 0.000 0.446 253 Q N -0.112 119.670 119.800 -0.031 0.000 2.046 253 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 253 Q C 1.205 177.190 176.000 -0.024 0.000 0.975 253 Q CA 1.286 57.074 55.803 -0.026 0.000 0.836 253 Q CB -0.137 28.585 28.738 -0.026 0.000 0.896 253 Q HN 0.665 nan 8.270 nan 0.000 0.428 257 K N 0.422 120.772 120.400 -0.083 0.000 2.209 257 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 257 K C 0.524 177.037 176.600 -0.146 0.000 1.048 257 K CA 1.590 57.822 56.287 -0.091 0.000 0.940 257 K CB 0.138 32.595 32.500 -0.072 0.000 0.729 257 K HN 0.197 nan 8.250 nan 0.000 0.451 258 N N -0.456 118.088 118.700 -0.260 0.000 2.235 258 N HA 0.076 4.816 4.740 -0.000 0.000 0.231 258 N C 0.001 175.352 175.510 -0.265 0.000 1.177 258 N CA 0.696 53.513 53.050 -0.389 0.000 0.874 258 N CB 1.523 39.396 38.487 -1.023 0.000 1.097 258 N HN 0.372 nan 8.380 nan 0.000 0.518 259 G N 0.577 109.292 108.800 -0.142 0.000 2.153 259 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 259 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 259 G C 0.511 175.396 174.900 -0.026 0.000 0.994 259 G CA 0.165 45.225 45.100 -0.066 0.000 0.698 259 G HN 0.525 nan 8.290 nan 0.000 0.521 260 G N -1.389 107.395 108.800 -0.027 0.000 2.580 260 G HA2 0.603 4.563 3.960 -0.000 0.000 0.278 260 G HA3 0.603 4.563 3.960 -0.000 0.000 0.278 260 G C 1.034 175.951 174.900 0.029 0.000 1.212 260 G CA -0.331 44.804 45.100 0.057 0.000 0.939 260 G HN 0.523 nan 8.290 nan 0.000 0.513 261 L N -0.370 120.878 121.223 0.041 0.000 2.575 261 L HA 0.311 4.651 4.340 -0.000 0.000 0.228 261 L C 0.799 177.687 176.870 0.031 0.000 1.075 261 L CA -0.097 54.757 54.840 0.023 0.000 0.867 261 L CB -0.073 41.992 42.059 0.011 0.000 1.097 261 L HN 0.311 nan 8.230 nan 0.000 0.485 262 I N 1.868 122.464 120.570 0.043 0.000 2.742 262 I HA -0.038 4.132 4.170 -0.000 0.000 0.287 262 I C 0.808 176.944 176.117 0.032 0.000 1.186 262 I CA 0.469 61.797 61.300 0.046 0.000 1.417 262 I CB 0.415 38.443 38.000 0.048 0.000 1.377 262 I HN 0.227 nan 8.210 nan 0.000 0.556 263 T N 2.803 117.381 114.554 0.040 0.000 2.927 263 T HA 0.380 4.730 4.350 -0.000 0.000 0.286 263 T C 0.918 175.641 174.700 0.038 0.000 1.040 263 T CA -1.025 61.093 62.100 0.030 0.000 1.010 263 T CB 1.967 70.853 68.868 0.030 0.000 1.177 263 T HN 0.371 nan 8.240 nan 0.000 0.546 264 K N 0.379 120.796 120.400 0.027 0.000 2.147 264 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 264 K C 1.999 178.638 176.600 0.065 0.000 1.049 264 K CA 1.430 57.738 56.287 0.036 0.000 0.936 264 K CB -0.320 32.193 32.500 0.022 0.000 0.722 264 K HN 0.849 nan 8.250 nan 0.000 0.446 265 E N 1.026 121.261 120.200 0.058 0.000 2.077 265 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 265 E C 1.306 177.962 176.600 0.093 0.000 0.989 265 E CA 1.217 57.657 56.400 0.066 0.000 0.800 265 E CB 0.191 29.921 29.700 0.050 0.000 0.746 265 E HN 0.177 nan 8.360 nan 0.000 0.452 266 D N 0.380 120.840 120.400 0.099 0.000 2.097 266 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 266 D C 2.127 178.552 176.300 0.208 0.000 0.989 266 D CA 0.892 54.974 54.000 0.136 0.000 0.827 266 D CB -0.171 40.704 40.800 0.124 0.000 0.966 266 D HN 0.261 nan 8.370 nan 0.000 0.456 267 L N 0.794 122.144 121.223 0.212 0.000 2.046 267 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 267 L C 2.536 179.630 176.870 0.374 0.000 1.077 267 L CA 1.163 56.211 54.840 0.346 0.000 0.747 267 L CB -0.361 41.828 42.059 0.217 0.000 0.896 267 L HN -0.040 nan 8.230 nan 0.000 0.432 268 A N -0.334 122.620 122.820 0.223 0.000 2.015 268 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 268 A C 2.330 179.985 177.584 0.118 0.000 1.163 268 A CA 1.479 53.618 52.037 0.169 0.000 0.646 268 A CB -0.496 18.571 19.000 0.111 0.000 0.806 268 A HN 0.389 nan 8.150 nan 0.000 0.448 269 A N -2.102 120.790 122.820 0.120 0.000 2.218 269 A HA 0.295 4.615 4.320 -0.000 0.000 0.209 269 A C 0.727 178.329 177.584 0.030 0.000 1.168 269 A CA -0.278 51.798 52.037 0.066 0.000 0.804 269 A CB -0.431 18.610 19.000 0.068 0.000 0.834 269 A HN 0.502 nan 8.150 nan 0.000 0.482 270 Y N 2.120 122.427 120.300 0.012 0.000 2.597 270 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 270 Y C 0.426 176.235 175.900 -0.152 0.000 1.216 270 Y CA 0.456 58.531 58.100 -0.041 0.000 1.463 270 Y CB 0.478 38.931 38.460 -0.012 0.000 1.303 270 Y HN 0.351 nan 8.280 nan 0.000 0.576 271 K N 4.521 124.240 120.400 -1.134 0.000 2.535 271 K HA 0.828 5.148 4.320 -0.000 0.000 0.251 271 K C -1.755 174.470 176.600 -0.625 0.000 0.942 271 K CA -0.961 54.956 56.287 -0.617 0.000 0.798 271 K CB 1.534 33.846 32.500 -0.313 0.000 1.267 271 K HN 0.636 nan 8.250 nan 0.000 0.434 272 A N 2.393 125.120 122.820 -0.154 0.000 2.340 272 A HA 0.549 4.869 4.320 -0.000 0.000 0.268 272 A C -0.449 177.143 177.584 0.014 0.000 1.100 272 A CA -0.626 51.453 52.037 0.072 0.000 0.803 272 A CB 0.727 19.833 19.000 0.177 0.000 1.043 272 A HN 0.471 nan 8.150 nan 0.000 0.488 273 V N 2.248 122.204 119.914 0.070 0.000 2.483 273 V HA 0.300 4.420 4.120 -0.000 0.000 0.297 273 V C 0.029 176.179 176.094 0.092 0.000 1.027 273 V CA -0.595 61.735 62.300 0.050 0.000 0.855 273 V CB 1.417 33.254 31.823 0.024 0.000 0.995 273 V HN 1.039 nan 8.190 nan 0.000 0.424 274 E N 5.081 125.328 120.200 0.078 0.000 2.259 274 E HA 0.479 4.829 4.350 -0.000 0.000 0.281 274 E C -0.323 176.306 176.600 0.049 0.000 1.037 274 E CA -0.334 56.122 56.400 0.092 0.000 0.854 274 E CB 0.750 30.515 29.700 0.107 0.000 1.051 274 E HN 0.594 nan 8.360 nan 0.000 0.409 275 R N 2.223 122.743 120.500 0.032 0.000 2.888 275 R HA 0.379 4.719 4.340 -0.000 0.000 0.264 275 R C -0.844 175.427 176.300 -0.049 0.000 1.045 275 R CA -0.966 55.121 56.100 -0.022 0.000 0.962 275 R CB 1.917 32.190 30.300 -0.046 0.000 1.210 275 R HN 0.426 nan 8.270 nan 0.000 0.479 276 T N 3.631 118.126 114.554 -0.098 0.000 2.761 276 T HA 0.207 4.557 4.350 -0.000 0.000 0.296 276 T C -2.265 172.347 174.700 -0.147 0.000 0.934 276 T CA -1.135 60.900 62.100 -0.109 0.000 1.091 276 T CB 0.906 69.692 68.868 -0.137 0.000 0.896 276 T HN 0.220 nan 8.240 nan 0.000 0.515 277 P HA 0.161 nan 4.420 nan 0.000 0.269 277 P C -0.166 177.088 177.300 -0.076 0.000 1.215 277 P CA -0.580 62.493 63.100 -0.045 0.000 0.780 277 P CB 0.420 32.166 31.700 0.076 0.000 0.898 278 I N 1.440 121.947 120.570 -0.106 0.000 2.474 278 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 278 I C 0.580 176.655 176.117 -0.070 0.000 1.048 278 I CA 0.406 61.631 61.300 -0.125 0.000 1.383 278 I CB 0.252 38.175 38.000 -0.128 0.000 1.412 278 I HN 0.389 nan 8.210 nan 0.000 0.531 279 S N 4.031 119.672 115.700 -0.097 0.000 2.672 279 S HA 0.843 5.313 4.470 -0.000 0.000 0.291 279 S C -0.427 174.073 174.600 -0.167 0.000 1.145 279 S CA -0.723 57.316 58.200 -0.269 0.000 1.013 279 S CB 1.837 64.814 63.200 -0.372 0.000 1.017 279 S HN 0.867 nan 8.310 nan 0.000 0.487 280 G N 0.618 109.310 108.800 -0.179 0.000 2.569 280 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 280 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 280 G C -1.893 172.977 174.900 -0.049 0.000 1.269 280 G CA -0.726 44.333 45.100 -0.068 0.000 0.959 280 G HN 0.707 nan 8.290 nan 0.000 0.478 281 D N -1.110 119.302 120.400 0.021 0.000 2.217 281 D HA 0.517 5.157 4.640 -0.000 0.000 0.243 281 D C -1.614 174.788 176.300 0.170 0.000 1.054 281 D CA -0.357 53.681 54.000 0.064 0.000 0.838 281 D CB 1.317 42.136 40.800 0.033 0.000 1.162 281 D HN 0.238 nan 8.370 nan 0.000 0.472 282 Y N 4.047 124.381 120.300 0.056 0.000 2.333 282 Y HA 0.298 4.848 4.550 -0.000 0.000 0.324 282 Y C -0.255 175.735 175.900 0.150 0.000 1.033 282 Y CA -0.875 57.270 58.100 0.076 0.000 1.224 282 Y CB 0.673 39.164 38.460 0.052 0.000 1.120 282 Y HN 0.566 nan 8.280 nan 0.000 0.457 283 R N 4.041 124.397 120.500 -0.240 0.000 3.405 283 R HA -0.252 4.088 4.340 -0.000 0.000 0.258 283 R C 1.035 177.347 176.300 0.020 0.000 1.030 283 R CA 1.167 57.164 56.100 -0.173 0.000 0.691 283 R CB -1.826 28.281 30.300 -0.323 0.000 1.093 283 R HN 1.388 nan 8.270 nan 0.000 0.448 284 G N -1.987 106.815 108.800 0.003 0.000 2.217 284 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 284 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 284 G C -0.054 174.767 174.900 -0.132 0.000 0.990 284 G CA 0.316 45.367 45.100 -0.081 0.000 0.627 284 G HN 0.391 nan 8.290 nan 0.000 0.522 285 Y N 0.630 120.944 120.300 0.024 0.000 2.352 285 Y HA 0.651 5.201 4.550 0.000 0.000 0.326 285 Y C 0.591 176.514 175.900 0.039 0.000 1.166 285 Y CA -0.674 57.457 58.100 0.053 0.000 1.182 285 Y CB 1.385 39.902 38.460 0.095 0.000 1.216 285 Y HN 0.113 nan 8.280 nan 0.000 0.474 286 Q N 1.602 121.498 119.800 0.160 0.000 2.314 286 Q HA 0.514 4.854 4.340 -0.000 0.000 0.259 286 Q C -1.253 174.723 176.000 -0.039 0.000 0.951 286 Q CA -0.543 55.254 55.803 -0.009 0.000 0.909 286 Q CB 1.718 30.427 28.738 -0.049 0.000 1.236 286 Q HN 0.397 nan 8.270 nan 0.000 0.444 287 V N 3.977 123.806 119.914 -0.142 0.000 2.347 287 V HA 0.362 4.482 4.120 -0.000 0.000 0.280 287 V C -1.028 174.927 176.094 -0.232 0.000 1.021 287 V CA -0.741 61.504 62.300 -0.093 0.000 0.847 287 V CB 0.175 31.971 31.823 -0.045 0.000 0.990 287 V HN 0.660 nan 8.190 nan 0.000 0.444 288 Y N 2.862 123.165 120.300 0.005 0.000 2.341 288 Y HA 0.698 5.248 4.550 -0.000 0.000 0.337 288 Y C 0.600 176.475 175.900 -0.042 0.000 1.014 288 Y CA 0.107 58.194 58.100 -0.021 0.000 1.111 288 Y CB 2.141 40.589 38.460 -0.020 0.000 1.194 288 Y HN 0.644 nan 8.280 nan 0.000 0.462 292 P HA 0.092 nan 4.420 nan 0.000 0.266 292 P C -1.681 175.573 177.300 -0.077 0.000 1.193 292 P CA -0.546 62.487 63.100 -0.111 0.000 0.770 292 P CB -0.143 31.531 31.700 -0.043 0.000 0.836 293 P HA -0.080 nan 4.420 nan 0.000 0.242 293 P C 0.171 177.496 177.300 0.042 0.000 1.198 293 P CA 0.925 64.076 63.100 0.085 0.000 0.756 293 P CB 0.295 32.114 31.700 0.198 0.000 0.911 294 S N 0.108 115.690 115.700 -0.196 0.000 2.578 294 S HA 0.344 4.814 4.470 -0.000 0.000 0.283 294 S C 1.277 175.783 174.600 -0.157 0.000 1.195 294 S CA -0.268 57.785 58.200 -0.245 0.000 1.050 294 S CB 0.921 63.717 63.200 -0.674 0.000 1.012 294 S HN 0.109 nan 8.310 nan 0.000 0.511 295 S N 2.813 118.470 115.700 -0.072 0.000 2.524 295 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 295 S C 1.787 176.329 174.600 -0.096 0.000 0.986 295 S CA 0.295 58.458 58.200 -0.062 0.000 0.911 295 S CB -0.325 62.947 63.200 0.120 0.000 0.805 295 S HN 0.833 nan 8.310 nan 0.000 0.501 296 G N 2.328 111.073 108.800 -0.091 0.000 2.480 296 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.216 296 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.216 296 G C 1.418 176.254 174.900 -0.107 0.000 1.200 296 G CA 0.731 45.786 45.100 -0.076 0.000 0.782 296 G HN 0.614 nan 8.290 nan 0.000 0.554 297 G N 0.950 109.658 108.800 -0.152 0.000 2.459 297 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 297 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 297 G C 1.819 176.639 174.900 -0.134 0.000 1.183 297 G CA 0.942 45.961 45.100 -0.134 0.000 0.776 297 G HN 0.441 nan 8.290 nan 0.000 0.552 298 I N 0.100 120.552 120.570 -0.196 0.000 2.163 298 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 298 I C 2.585 178.566 176.117 -0.226 0.000 1.085 298 I CA 1.207 62.374 61.300 -0.222 0.000 1.347 298 I CB -0.290 37.511 38.000 -0.330 0.000 1.044 298 I HN 0.191 nan 8.210 nan 0.000 0.408 299 H N 0.104 119.137 119.070 -0.061 0.000 2.462 299 H HA 0.038 4.594 4.556 -0.000 0.000 0.292 299 H C 2.364 177.636 175.328 -0.094 0.000 1.049 299 H CA 1.078 57.069 56.048 -0.095 0.000 1.334 299 H CB -0.079 29.562 29.762 -0.201 0.000 1.404 299 H HN 0.369 nan 8.280 nan 0.000 0.544 300 I N -0.004 120.563 120.570 -0.006 0.000 2.202 300 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 300 I C 2.353 178.432 176.117 -0.064 0.000 1.091 300 I CA 0.681 61.955 61.300 -0.042 0.000 1.368 300 I CB -0.080 37.886 38.000 -0.057 0.000 1.058 300 I HN -0.002 nan 8.210 nan 0.000 0.410 301 V N 0.545 120.427 119.914 -0.054 0.000 2.358 301 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 301 V C 2.445 178.530 176.094 -0.015 0.000 1.047 301 V CA 2.008 64.282 62.300 -0.043 0.000 1.035 301 V CB -0.690 31.116 31.823 -0.029 0.000 0.658 301 V HN 0.528 nan 8.190 nan 0.000 0.452 302 Q N -0.057 119.750 119.800 0.011 0.000 2.050 302 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 302 Q C 2.233 178.241 176.000 0.013 0.000 0.980 302 Q CA 2.198 58.024 55.803 0.038 0.000 0.840 302 Q CB -0.194 28.613 28.738 0.114 0.000 0.898 302 Q HN 0.634 nan 8.270 nan 0.000 0.424 303 I N 0.608 121.182 120.570 0.007 0.000 2.252 303 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 303 I C 2.293 178.389 176.117 -0.036 0.000 1.102 303 I CA 0.814 62.109 61.300 -0.008 0.000 1.385 303 I CB -0.208 37.783 38.000 -0.015 0.000 1.064 303 I HN 0.280 nan 8.210 nan 0.000 0.414 304 L N 0.498 121.656 121.223 -0.108 0.000 2.046 304 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 304 L C 2.312 179.218 176.870 0.059 0.000 1.077 304 L CA 1.239 55.938 54.840 -0.236 0.000 0.747 304 L CB -0.725 41.063 42.059 -0.451 0.000 0.896 304 L HN 0.326 nan 8.230 nan 0.000 0.432 305 N N 0.299 119.039 118.700 0.066 0.000 2.104 305 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 305 N C 1.839 177.408 175.510 0.099 0.000 1.024 305 N CA 1.395 54.505 53.050 0.099 0.000 0.853 305 N CB -0.232 38.275 38.487 0.033 0.000 1.008 305 N HN 0.339 nan 8.380 nan 0.000 0.424 306 I N 0.729 121.341 120.570 0.070 0.000 2.202 306 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 306 I C 1.958 178.240 176.117 0.275 0.000 1.091 306 I CA 0.786 62.149 61.300 0.104 0.000 1.368 306 I CB -0.258 37.770 38.000 0.047 0.000 1.058 306 I HN 0.049 nan 8.210 nan 0.000 0.410 307 L N 0.392 121.767 121.223 0.253 0.000 2.191 307 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 307 L C 2.486 179.638 176.870 0.470 0.000 1.103 307 L CA 1.206 56.262 54.840 0.360 0.000 0.769 307 L CB -0.665 41.529 42.059 0.224 0.000 0.908 307 L HN 0.336 nan 8.230 nan 0.000 0.438 308 E N 0.604 121.059 120.200 0.424 0.000 2.267 308 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 308 E C 1.520 178.181 176.600 0.102 0.000 0.998 308 E CA 0.837 57.379 56.400 0.236 0.000 0.830 308 E CB 0.117 29.918 29.700 0.169 0.000 0.751 308 E HN 0.505 nan 8.360 nan 0.000 0.491 309 N N -0.338 118.421 118.700 0.097 0.000 2.521 309 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 309 N C -0.652 174.629 175.510 -0.382 0.000 1.146 309 N CA 0.593 53.541 53.050 -0.171 0.000 0.893 309 N CB 0.246 38.550 38.487 -0.304 0.000 0.975 309 N HN 0.029 nan 8.380 nan 0.000 0.451 310 F N -0.073 119.916 119.950 0.064 0.000 2.561 310 F HA 0.307 4.834 4.527 0.000 0.000 0.321 310 F C 0.738 176.547 175.800 0.015 0.000 1.065 310 F CA -1.278 56.778 58.000 0.093 0.000 0.934 310 F CB 1.111 40.243 39.000 0.221 0.000 1.215 310 F HN -0.266 nan 8.300 nan 0.000 0.471 314 K N 0.576 120.904 120.400 -0.121 0.000 2.057 314 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 314 K C 1.882 178.451 176.600 -0.051 0.000 1.049 314 K CA 1.743 57.948 56.287 -0.136 0.000 0.931 314 K CB -0.288 32.058 32.500 -0.256 0.000 0.714 314 K HN 0.331 nan 8.250 nan 0.000 0.440 315 Y N 0.590 120.919 120.300 0.047 0.000 2.145 315 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 315 Y C 1.445 177.363 175.900 0.031 0.000 1.145 315 Y CA 0.417 58.536 58.100 0.032 0.000 1.148 315 Y CB -0.128 38.344 38.460 0.020 0.000 0.981 315 Y HN 0.271 nan 8.280 nan 0.000 0.507 316 G N 0.234 109.153 108.800 0.199 0.000 2.712 316 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.686 316 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.686 316 G C -0.756 174.235 174.900 0.153 0.000 1.321 316 G CA -0.587 44.610 45.100 0.162 0.000 0.813 316 G HN 0.252 nan 8.290 nan 0.000 0.599 317 F N 1.852 121.836 119.950 0.058 0.000 2.563 317 F HA 0.405 4.931 4.527 -0.000 0.000 0.363 317 F C 1.676 177.495 175.800 0.032 0.000 1.123 317 F CA 1.886 59.910 58.000 0.040 0.000 1.307 317 F CB 0.771 39.789 39.000 0.029 0.000 1.115 317 F HN 2.229 nan 8.300 nan 0.000 0.592 318 G N 3.147 111.438 108.800 -0.848 0.000 2.155 318 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 318 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 318 G C 0.074 174.869 174.900 -0.175 0.000 0.983 318 G CA 0.396 45.229 45.100 -0.445 0.000 0.676 318 G HN 1.217 nan 8.290 nan 0.000 0.528 319 S N -0.717 114.899 115.700 -0.140 0.000 2.585 319 S HA 0.783 5.253 4.470 -0.000 0.000 0.277 319 S C 1.574 176.099 174.600 -0.125 0.000 1.241 319 S CA 0.394 58.550 58.200 -0.074 0.000 1.041 319 S CB 2.006 65.206 63.200 -0.001 0.000 0.987 319 S HN 1.595 nan 8.310 nan 0.000 0.512 320 A N 1.835 124.591 122.820 -0.108 0.000 1.933 320 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 320 A C 1.749 179.220 177.584 -0.187 0.000 1.175 320 A CA 1.639 53.599 52.037 -0.129 0.000 0.628 320 A CB -0.899 18.043 19.000 -0.096 0.000 0.814 320 A HN 0.884 nan 8.150 nan 0.000 0.444 321 D N 0.401 120.656 120.400 -0.241 0.000 2.097 321 D HA 0.067 4.707 4.640 -0.000 0.000 0.195 321 D C 1.499 177.507 176.300 -0.486 0.000 0.989 321 D CA 1.197 54.928 54.000 -0.447 0.000 0.827 321 D CB -0.674 39.684 40.800 -0.737 0.000 0.966 321 D HN 0.462 nan 8.370 nan 0.000 0.456 328 E N 1.072 121.241 120.200 -0.051 0.000 2.077 328 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 328 E C 2.238 178.909 176.600 0.117 0.000 0.989 328 E CA 1.489 57.891 56.400 0.002 0.000 0.800 328 E CB -0.508 29.211 29.700 0.031 0.000 0.746 328 E HN 0.690 nan 8.360 nan 0.000 0.452 329 A N 1.508 124.384 122.820 0.093 0.000 1.908 329 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 329 A C 2.062 179.737 177.584 0.152 0.000 1.181 329 A CA 1.750 53.876 52.037 0.149 0.000 0.627 329 A CB -0.549 18.472 19.000 0.034 0.000 0.818 329 A HN 0.233 nan 8.150 nan 0.000 0.445 330 E N -0.197 120.058 120.200 0.092 0.000 2.110 330 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 330 E C 2.032 178.741 176.600 0.182 0.000 0.988 330 E CA 1.365 57.853 56.400 0.148 0.000 0.804 330 E CB -0.137 29.655 29.700 0.153 0.000 0.745 330 E HN 0.606 nan 8.360 nan 0.000 0.458 331 K N 0.038 120.459 120.400 0.035 0.000 2.032 331 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 331 K C 1.990 178.530 176.600 -0.099 0.000 1.048 331 K CA 1.586 57.817 56.287 -0.093 0.000 0.927 331 K CB -0.261 32.059 32.500 -0.300 0.000 0.712 331 K HN 0.178 nan 8.250 nan 0.000 0.441 332 Y N 0.574 120.896 120.300 0.037 0.000 2.224 332 Y HA -0.198 4.352 4.550 -0.000 0.000 0.289 332 Y C 2.453 178.373 175.900 0.033 0.000 1.146 332 Y CA 1.121 59.243 58.100 0.037 0.000 1.182 332 Y CB -0.548 37.913 38.460 0.001 0.000 0.983 332 Y HN 0.110 nan 8.280 nan 0.000 0.524 333 A N -0.684 122.209 122.820 0.122 0.000 1.877 333 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 333 A C 1.850 179.196 177.584 -0.397 0.000 1.186 333 A CA 1.589 53.569 52.037 -0.095 0.000 0.620 333 A CB -1.238 17.662 19.000 -0.167 0.000 0.822 333 A HN 0.518 nan 8.150 nan 0.000 0.443 334 Y N -0.149 120.020 120.300 -0.217 0.000 2.352 334 Y HA -0.006 4.544 4.550 0.000 0.000 0.292 334 Y C 2.818 178.643 175.900 -0.125 0.000 1.136 334 Y CA 0.745 58.715 58.100 -0.218 0.000 1.227 334 Y CB -0.308 38.066 38.460 -0.144 0.000 0.991 334 Y HN 0.345 nan 8.280 nan 0.000 0.545 335 A N 0.019 122.879 122.820 0.066 0.000 1.898 335 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 335 A C 1.862 179.487 177.584 0.069 0.000 1.181 335 A CA 1.952 54.022 52.037 0.055 0.000 0.620 335 A CB -0.614 18.421 19.000 0.058 0.000 0.819 335 A HN 0.301 nan 8.150 nan 0.000 0.442 336 D N -0.743 119.741 120.400 0.140 0.000 2.144 336 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 336 D C 2.040 178.479 176.300 0.231 0.000 0.984 336 D CA 1.156 55.331 54.000 0.291 0.000 0.834 336 D CB -0.350 40.733 40.800 0.471 0.000 0.955 336 D HN 0.508 nan 8.370 nan 0.000 0.465 337 R N 0.840 121.377 120.500 0.062 0.000 2.091 337 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 337 R C 2.143 178.502 176.300 0.097 0.000 1.136 337 R CA 1.855 58.032 56.100 0.129 0.000 0.959 337 R CB -0.148 30.054 30.300 -0.163 0.000 0.856 337 R HN 0.211 nan 8.270 nan 0.000 0.437 338 S N -0.688 115.032 115.700 0.034 0.000 2.469 338 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 338 S C 1.658 176.225 174.600 -0.054 0.000 0.998 338 S CA 1.427 59.631 58.200 0.006 0.000 0.957 338 S CB 0.138 63.339 63.200 0.001 0.000 0.764 338 S HN 0.527 nan 8.310 nan 0.000 0.514 339 E N -0.159 119.949 120.200 -0.153 0.000 2.332 339 E HA 0.192 4.542 4.350 -0.000 0.000 0.202 339 E C 0.888 177.276 176.600 -0.354 0.000 0.877 339 E CA 0.280 56.468 56.400 -0.353 0.000 0.979 339 E CB -0.163 29.129 29.700 -0.681 0.000 0.969 339 E HN 0.601 nan 8.360 nan 0.000 0.495 340 Y N -0.033 120.325 120.300 0.096 0.000 2.458 340 Y HA 0.356 4.906 4.550 -0.000 0.000 0.254 340 Y C 0.253 176.210 175.900 0.095 0.000 1.120 340 Y CA -0.292 57.862 58.100 0.090 0.000 1.282 340 Y CB 0.614 39.127 38.460 0.089 0.000 1.109 340 Y HN -0.005 nan 8.280 nan 0.000 0.526 341 L N 0.518 121.872 121.223 0.218 0.000 2.289 341 L HA 0.694 5.034 4.340 -0.000 0.000 0.285 341 L C 0.484 177.429 176.870 0.125 0.000 1.049 341 L CA 0.138 55.078 54.840 0.167 0.000 0.804 341 L CB 0.832 42.998 42.059 0.177 0.000 1.195 341 L HN 0.311 nan 8.230 nan 0.000 0.428 342 G N 2.178 111.048 108.800 0.116 0.000 2.430 342 G HA2 0.083 4.043 3.960 -0.000 0.000 0.300 342 G HA3 0.083 4.043 3.960 -0.000 0.000 0.300 342 G C -1.490 173.482 174.900 0.120 0.000 1.330 342 G CA -0.624 44.540 45.100 0.108 0.000 0.813 342 G HN 0.409 nan 8.290 nan 0.000 0.487 343 D N 1.162 121.646 120.400 0.139 0.000 2.412 343 D HA 0.144 4.783 4.640 -0.000 0.000 0.257 343 D C -0.591 175.837 176.300 0.213 0.000 1.217 343 D CA -1.395 52.720 54.000 0.191 0.000 0.897 343 D CB 1.632 42.585 40.800 0.255 0.000 1.132 343 D HN 0.064 nan 8.370 nan 0.000 0.493 344 P HA -0.108 nan 4.420 nan 0.000 0.225 344 P C 0.270 177.621 177.300 0.084 0.000 1.148 344 P CA 0.651 63.816 63.100 0.109 0.000 0.779 344 P CB 0.482 32.215 31.700 0.056 0.000 0.780 345 D N -1.444 119.010 120.400 0.090 0.000 2.347 345 D HA 0.039 4.678 4.640 -0.000 0.000 0.213 345 D C 1.187 177.295 176.300 -0.320 0.000 0.985 345 D CA 0.704 54.643 54.000 -0.102 0.000 0.879 345 D CB -0.291 40.419 40.800 -0.150 0.000 0.919 345 D HN 0.298 nan 8.370 nan 0.000 0.526 346 F N -0.492 119.481 119.950 0.038 0.000 2.778 346 F HA 0.194 4.721 4.527 -0.000 0.000 0.314 346 F C 0.535 176.362 175.800 0.045 0.000 1.073 346 F CA -0.220 57.803 58.000 0.038 0.000 1.218 346 F CB 1.300 40.324 39.000 0.039 0.000 1.037 346 F HN -0.297 nan 8.300 nan 0.000 0.594 347 V N 0.736 120.777 119.914 0.213 0.000 2.888 347 V HA 0.491 4.611 4.120 -0.000 0.000 0.309 347 V C -1.207 174.964 176.094 0.128 0.000 1.114 347 V CA -1.009 61.383 62.300 0.154 0.000 0.940 347 V CB 2.048 33.965 31.823 0.156 0.000 1.021 347 V HN -0.084 nan 8.190 nan 0.000 0.426 348 K N 4.568 125.034 120.400 0.109 0.000 2.310 348 K HA 0.451 4.771 4.320 -0.000 0.000 0.290 348 K C -0.982 175.696 176.600 0.129 0.000 1.077 348 K CA 0.055 56.406 56.287 0.107 0.000 0.922 348 K CB 0.593 33.137 32.500 0.073 0.000 1.057 348 K HN 0.496 nan 8.250 nan 0.000 0.479 349 V N 8.415 128.429 119.914 0.165 0.000 2.432 349 V HA 0.265 4.385 4.120 -0.000 0.000 0.271 349 V C -1.713 174.478 176.094 0.163 0.000 1.046 349 V CA -1.451 60.960 62.300 0.184 0.000 0.945 349 V CB 1.267 33.210 31.823 0.200 0.000 0.992 349 V HN 0.810 nan 8.190 nan 0.000 0.471 350 P HA 0.019 nan 4.420 nan 0.000 0.225 350 P C 1.124 178.348 177.300 -0.126 0.000 1.768 350 P CA -0.242 62.777 63.100 -0.135 0.000 0.943 350 P CB -0.160 31.379 31.700 -0.268 0.000 1.936 351 W N 1.460 122.715 121.300 -0.076 0.000 2.342 351 W HA -0.188 4.472 4.660 -0.000 0.000 0.297 351 W C 0.748 177.224 176.519 -0.072 0.000 1.213 351 W CA 0.618 57.916 57.345 -0.078 0.000 1.251 351 W CB -1.543 27.878 29.460 -0.066 0.000 1.136 351 W HN 0.087 nan 8.180 nan 0.000 0.526 352 Q N 1.610 120.905 119.800 -0.840 0.000 2.050 352 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 352 Q C 2.839 178.652 176.000 -0.313 0.000 0.980 352 Q CA 3.039 58.398 55.803 -0.739 0.000 0.840 352 Q CB -1.091 27.090 28.738 -0.929 0.000 0.898 352 Q HN 0.344 nan 8.270 nan 0.000 0.424 353 A N 0.423 123.063 122.820 -0.300 0.000 1.902 353 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 353 A C 2.075 179.542 177.584 -0.194 0.000 1.181 353 A CA 1.184 53.082 52.037 -0.232 0.000 0.623 353 A CB -0.766 18.056 19.000 -0.297 0.000 0.818 353 A HN 0.341 nan 8.150 nan 0.000 0.443 354 L N -0.041 121.095 121.223 -0.145 0.000 2.191 354 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 354 L C 2.301 179.247 176.870 0.127 0.000 1.103 354 L CA 1.649 56.510 54.840 0.034 0.000 0.769 354 L CB -0.508 41.575 42.059 0.040 0.000 0.908 354 L HN 0.644 nan 8.230 nan 0.000 0.438 355 T N -4.504 110.089 114.554 0.065 0.000 3.145 355 T HA 0.050 4.400 4.350 -0.000 0.000 0.255 355 T C 0.673 175.396 174.700 0.039 0.000 1.039 355 T CA -0.459 61.683 62.100 0.070 0.000 0.928 355 T CB -0.417 68.517 68.868 0.111 0.000 1.029 355 T HN 0.123 nan 8.240 nan 0.000 0.554 356 N N 1.861 120.571 118.700 0.017 0.000 2.470 356 N HA 0.118 4.858 4.740 -0.000 0.000 0.268 356 N C 0.788 176.282 175.510 -0.028 0.000 1.136 356 N CA -0.104 52.938 53.050 -0.014 0.000 0.961 356 N CB 1.095 39.559 38.487 -0.039 0.000 1.067 356 N HN 0.280 nan 8.380 nan 0.000 0.468 357 K N 2.711 123.098 120.400 -0.021 0.000 2.211 357 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 357 K C 1.648 178.206 176.600 -0.070 0.000 1.050 357 K CA 1.231 57.498 56.287 -0.033 0.000 0.945 357 K CB 0.038 32.535 32.500 -0.006 0.000 0.732 357 K HN 0.636 nan 8.250 nan 0.000 0.451 358 A N 0.713 123.496 122.820 -0.061 0.000 1.930 358 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 358 A C 2.011 179.436 177.584 -0.265 0.000 1.175 358 A CA 1.082 53.092 52.037 -0.044 0.000 0.627 358 A CB -0.594 18.489 19.000 0.139 0.000 0.815 358 A HN 0.396 nan 8.150 nan 0.000 0.443 359 Y N 0.821 120.646 120.300 -0.791 0.000 2.200 359 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 359 Y C 2.555 178.184 175.900 -0.451 0.000 1.137 359 Y CA 0.887 58.314 58.100 -1.122 0.000 1.163 359 Y CB -0.740 37.084 38.460 -1.060 0.000 0.988 359 Y HN 0.287 nan 8.280 nan 0.000 0.518 360 A N 0.246 122.816 122.820 -0.416 0.000 1.933 360 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 360 A C 2.196 179.621 177.584 -0.265 0.000 1.175 360 A CA 1.959 53.780 52.037 -0.361 0.000 0.628 360 A CB -0.667 18.240 19.000 -0.156 0.000 0.814 360 A HN 0.385 nan 8.150 nan 0.000 0.444 361 K N 1.012 121.298 120.400 -0.189 0.000 2.097 361 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 361 K C 2.205 178.725 176.600 -0.134 0.000 1.049 361 K CA 1.957 58.167 56.287 -0.127 0.000 0.933 361 K CB -0.496 31.957 32.500 -0.079 0.000 0.717 361 K HN 0.548 nan 8.250 nan 0.000 0.442 362 S N -0.251 115.356 115.700 -0.154 0.000 2.419 362 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 362 S C 2.011 176.490 174.600 -0.201 0.000 1.016 362 S CA 1.162 59.304 58.200 -0.096 0.000 0.974 362 S CB -0.489 62.736 63.200 0.042 0.000 0.786 362 S HN 0.343 nan 8.310 nan 0.000 0.492 363 I N 1.789 122.140 120.570 -0.364 0.000 2.400 363 I HA 0.034 4.204 4.170 -0.000 0.000 0.248 363 I C 3.060 178.992 176.117 -0.310 0.000 1.109 363 I CA 0.828 61.815 61.300 -0.522 0.000 1.425 363 I CB -0.639 36.951 38.000 -0.683 0.000 1.094 363 I HN 0.403 nan 8.210 nan 0.000 0.425 364 A N 0.538 123.279 122.820 -0.132 0.000 1.978 364 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 364 A C 1.807 179.438 177.584 0.077 0.000 1.170 364 A CA 2.018 54.116 52.037 0.101 0.000 0.636 364 A CB -0.559 18.488 19.000 0.078 0.000 0.810 364 A HN 0.338 nan 8.150 nan 0.000 0.448 365 D N -0.597 119.782 120.400 -0.035 0.000 2.312 365 D HA -0.066 4.574 4.640 -0.000 0.000 0.211 365 D C 1.906 178.211 176.300 0.009 0.000 0.964 365 D CA 0.899 54.887 54.000 -0.019 0.000 0.877 365 D CB -0.149 40.630 40.800 -0.035 0.000 0.924 365 D HN 0.663 nan 8.370 nan 0.000 0.515 366 Q N -0.344 119.445 119.800 -0.018 0.000 2.402 366 Q HA 0.179 4.519 4.340 -0.000 0.000 0.206 366 Q C 0.494 176.548 176.000 0.089 0.000 0.919 366 Q CA 0.042 55.855 55.803 0.016 0.000 0.923 366 Q CB 0.995 29.706 28.738 -0.044 0.000 1.048 366 Q HN 0.269 nan 8.270 nan 0.000 0.515 367 I N 2.239 122.878 120.570 0.115 0.000 2.452 367 I HA 0.005 4.175 4.170 -0.000 0.000 0.287 367 I C -0.074 176.122 176.117 0.132 0.000 1.079 367 I CA -0.127 61.262 61.300 0.148 0.000 1.387 367 I CB 0.407 38.497 38.000 0.151 0.000 1.404 367 I HN -0.051 nan 8.210 nan 0.000 0.522 368 D N 7.846 128.296 120.400 0.083 0.000 2.373 368 D HA 0.118 4.758 4.640 -0.000 0.000 0.227 368 D C 1.125 177.437 176.300 0.019 0.000 1.091 368 D CA -0.536 53.499 54.000 0.059 0.000 0.840 368 D CB 1.214 42.041 40.800 0.043 0.000 1.060 368 D HN 0.442 nan 8.370 nan 0.000 0.502 369 I N 1.499 122.079 120.570 0.017 0.000 2.850 369 I HA -0.132 4.038 4.170 -0.000 0.000 0.266 369 I C 0.249 176.331 176.117 -0.058 0.000 1.257 369 I CA 1.080 62.347 61.300 -0.054 0.000 1.465 369 I CB -0.898 37.066 38.000 -0.060 0.000 1.091 369 I HN 0.268 nan 8.210 nan 0.000 0.467 370 N N 0.680 119.366 118.700 -0.024 0.000 2.205 370 N HA 0.133 4.873 4.740 -0.000 0.000 0.201 370 N C 0.117 175.614 175.510 -0.021 0.000 1.128 370 N CA -0.062 52.974 53.050 -0.024 0.000 0.867 370 N CB 0.762 39.244 38.487 -0.008 0.000 0.996 370 N HN 0.290 nan 8.380 nan 0.000 0.503 371 K N 1.195 121.586 120.400 -0.016 0.000 2.619 371 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 371 K C -1.549 175.044 176.600 -0.012 0.000 0.987 371 K CA -0.483 55.796 56.287 -0.013 0.000 0.844 371 K CB 1.572 34.071 32.500 -0.001 0.000 1.237 371 K HN -0.071 nan 8.250 nan 0.000 0.447 372 A N 3.630 126.435 122.820 -0.025 0.000 2.407 372 A HA 0.229 4.549 4.320 -0.000 0.000 0.248 372 A C -0.490 177.081 177.584 -0.022 0.000 1.082 372 A CA -0.174 51.845 52.037 -0.031 0.000 0.785 372 A CB 0.447 19.418 19.000 -0.048 0.000 1.020 372 A HN 0.717 nan 8.150 nan 0.000 0.489 373 K N 2.870 123.256 120.400 -0.024 0.000 2.240 373 K HA 0.415 4.735 4.320 -0.000 0.000 0.271 373 K C -2.731 173.832 176.600 -0.061 0.000 1.018 373 K CA -1.896 54.377 56.287 -0.023 0.000 0.874 373 K CB 0.696 33.201 32.500 0.007 0.000 1.098 373 K HN 0.349 nan 8.250 nan 0.000 0.458 374 P HA -0.022 nan 4.420 nan 0.000 0.265 374 P C -0.063 177.191 177.300 -0.078 0.000 1.187 374 P CA 0.145 63.211 63.100 -0.057 0.000 0.766 374 P CB 0.818 32.496 31.700 -0.037 0.000 0.820 375 S N 1.375 117.021 115.700 -0.090 0.000 2.419 375 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 375 S C 1.819 176.376 174.600 -0.071 0.000 1.019 375 S CA 1.696 59.834 58.200 -0.104 0.000 0.982 375 S CB -0.761 62.380 63.200 -0.098 0.000 0.789 375 S HN 0.688 nan 8.310 nan 0.000 0.490 376 S N 1.400 117.070 115.700 -0.050 0.000 2.469 376 S HA -0.040 4.430 4.470 -0.000 0.000 0.238 376 S C 1.175 175.763 174.600 -0.020 0.000 0.998 376 S CA 0.724 58.905 58.200 -0.031 0.000 0.957 376 S CB -0.287 62.898 63.200 -0.025 0.000 0.764 376 S HN 0.581 nan 8.310 nan 0.000 0.514 377 E N 0.118 120.303 120.200 -0.025 0.000 2.481 377 E HA 0.359 4.709 4.350 -0.000 0.000 0.198 377 E C -0.391 176.212 176.600 0.005 0.000 1.027 377 E CA -0.095 56.303 56.400 -0.003 0.000 0.900 377 E CB 0.375 30.077 29.700 0.004 0.000 0.993 377 E HN 0.581 nan 8.360 nan 0.000 0.482 378 I N 1.663 122.213 120.570 -0.032 0.000 2.378 378 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 378 I C 0.124 176.245 176.117 0.006 0.000 0.992 378 I CA -0.686 60.592 61.300 -0.037 0.000 1.154 378 I CB 1.198 39.061 38.000 -0.228 0.000 1.315 378 I HN -0.159 nan 8.210 nan 0.000 0.448 379 R N 4.948 125.493 120.500 0.075 0.000 2.912 379 R HA 0.566 4.906 4.340 -0.000 0.000 0.262 379 R C -2.644 173.740 176.300 0.141 0.000 1.057 379 R CA -2.050 54.097 56.100 0.079 0.000 0.981 379 R CB 1.421 31.766 30.300 0.075 0.000 1.201 379 R HN 0.226 nan 8.270 nan 0.000 0.484 380 P HA 0.016 nan 4.420 nan 0.000 0.265 380 P C -0.026 177.458 177.300 0.308 0.000 1.193 380 P CA 0.274 63.490 63.100 0.194 0.000 0.765 380 P CB 0.386 32.081 31.700 -0.008 0.000 0.823 381 G N 2.501 111.565 108.800 0.440 0.000 2.594 381 G HA2 0.122 4.082 3.960 -0.000 0.000 0.243 381 G HA3 0.122 4.082 3.960 -0.000 0.000 0.243 381 G C -0.541 174.536 174.900 0.294 0.000 1.229 381 G CA -0.595 44.755 45.100 0.417 0.000 0.843 381 G HN 0.381 nan 8.290 nan 0.000 0.578 382 K N 1.477 122.011 120.400 0.223 0.000 2.273 382 K HA 0.209 4.529 4.320 -0.000 0.000 0.287 382 K C 0.880 177.495 176.600 0.024 0.000 1.089 382 K CA -0.245 56.115 56.287 0.122 0.000 0.909 382 K CB 1.160 33.722 32.500 0.104 0.000 1.123 382 K HN 0.325 nan 8.250 nan 0.000 0.473 383 L N 2.045 123.199 121.223 -0.115 0.000 2.509 383 L HA -0.005 4.335 4.340 -0.000 0.000 0.222 383 L C 2.221 178.999 176.870 -0.154 0.000 1.123 383 L CA 0.199 54.902 54.840 -0.227 0.000 0.856 383 L CB -0.366 41.416 42.059 -0.462 0.000 0.985 383 L HN 0.716 nan 8.230 nan 0.000 0.456 384 A N 2.053 124.794 122.820 -0.132 0.000 1.896 384 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 384 A C 0.090 177.544 177.584 -0.215 0.000 1.206 384 A CA 2.193 54.146 52.037 -0.140 0.000 0.647 384 A CB -1.985 16.956 19.000 -0.098 0.000 0.828 384 A HN 0.342 nan 8.150 nan 0.000 0.455 385 P HA -0.086 nan 4.420 nan 0.000 0.239 385 P C -0.326 176.555 177.300 -0.698 0.000 1.184 385 P CA 0.933 63.706 63.100 -0.544 0.000 0.760 385 P CB -0.212 31.076 31.700 -0.686 0.000 0.884 386 Y N -0.833 119.393 120.300 -0.124 0.000 2.706 386 Y HA 0.280 4.830 4.550 -0.000 0.000 0.255 386 Y C 1.148 176.945 175.900 -0.171 0.000 1.163 386 Y CA -0.782 57.238 58.100 -0.134 0.000 1.174 386 Y CB 0.018 38.382 38.460 -0.160 0.000 1.200 386 Y HN -0.134 nan 8.280 nan 0.000 0.544 387 E N 0.000 120.146 120.200 -0.090 0.000 2.725 387 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 387 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 387 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440