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 3no5_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXNKPCIISV AITGSLPRKK DNPAVPITVS EQVESTQAAF EAGATLVHLH DATA SEQUENCE VRNDDETPTS NPDRFALVLE GIRKHAPGXI TQVSTGGRSG AGNERGAXLS DATA SEQUENCE LRPDXASLAT GSVNFPTRVY DNPPELVDWL AAEXKTYGIK PEVEAFDLSX DATA SEQUENCE IFQAAAXQAA GAIVGPLHIQ FVXGIKNAXP VDREVLEFYV QTLKRLSPDA DATA SEQUENCE TWTGAGIGRH QLTXARWSLE LGGHCRTGLE DNVRLDKNTL APSNAALVRQ DATA SEQUENCE VAELCEEYGR PVATAAQARE IXSLG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.911 174.900 0.019 0.000 0.946 0 G CA 0.000 45.112 45.100 0.020 0.000 0.502 3 K N 1.164 121.566 120.400 0.004 0.000 2.469 3 K HA 0.242 4.562 4.320 -0.001 0.000 0.274 3 K C -2.354 174.255 176.600 0.015 0.000 0.983 3 K CA -0.864 55.427 56.287 0.007 0.000 0.974 3 K CB -0.204 32.290 32.500 -0.009 0.000 0.913 3 K HN 0.110 nan 8.250 nan 0.000 0.493 4 P HA 0.140 nan 4.420 nan 0.000 0.271 4 P C -0.417 176.946 177.300 0.104 0.000 1.218 4 P CA -0.489 62.641 63.100 0.050 0.000 0.780 4 P CB 0.456 32.178 31.700 0.037 0.000 0.901 5 C N 5.214 124.567 119.300 0.089 0.000 2.281 5 C HA 0.504 4.964 4.460 -0.001 0.000 0.325 5 C C 0.138 175.213 174.990 0.142 0.000 1.282 5 C CA -0.805 58.309 59.018 0.159 0.000 1.640 5 C CB -1.560 26.205 27.740 0.041 0.000 2.288 5 C HN 0.464 nan 8.230 nan 0.000 0.507 6 I N 6.971 127.655 120.570 0.190 0.000 2.496 6 I HA 0.234 4.403 4.170 -0.001 0.000 0.285 6 I C 0.157 176.288 176.117 0.023 0.000 1.080 6 I CA 0.489 61.771 61.300 -0.029 0.000 1.404 6 I CB 0.687 38.516 38.000 -0.285 0.000 1.403 6 I HN 0.518 nan 8.210 nan 0.000 0.539 7 I N 6.011 126.588 120.570 0.011 0.000 2.307 7 I HA 0.180 4.349 4.170 -0.001 0.000 0.289 7 I C 0.098 176.233 176.117 0.031 0.000 1.021 7 I CA -0.053 61.262 61.300 0.025 0.000 1.224 7 I CB 0.907 38.920 38.000 0.022 0.000 1.376 7 I HN 0.514 nan 8.210 nan 0.000 0.470 8 S N 5.091 120.814 115.700 0.038 0.000 2.562 8 S HA 0.382 4.852 4.470 -0.001 0.000 0.275 8 S C -0.340 174.301 174.600 0.069 0.000 1.281 8 S CA -0.513 57.719 58.200 0.055 0.000 1.045 8 S CB 2.059 65.293 63.200 0.057 0.000 0.962 8 S HN 0.417 nan 8.310 nan 0.000 0.503 9 V N 3.278 123.248 119.914 0.094 0.000 2.376 9 V HA 0.674 4.793 4.120 -0.001 0.000 0.287 9 V C -0.263 175.918 176.094 0.144 0.000 1.015 9 V CA -0.751 61.608 62.300 0.098 0.000 0.834 9 V CB 0.866 32.741 31.823 0.086 0.000 1.001 9 V HN 0.972 nan 8.190 nan 0.000 0.428 10 A N 7.008 129.916 122.820 0.147 0.000 2.506 10 A HA 0.427 4.746 4.320 -0.001 0.000 0.320 10 A C 1.054 178.727 177.584 0.149 0.000 1.424 10 A CA -0.208 51.968 52.037 0.231 0.000 1.044 10 A CB -0.134 18.984 19.000 0.196 0.000 1.140 10 A HN 1.164 nan 8.150 nan 0.000 0.538 11 I N 0.099 120.749 120.570 0.134 0.000 2.353 11 I HA -0.054 4.115 4.170 -0.001 0.000 0.248 11 I C 1.306 177.449 176.117 0.043 0.000 1.119 11 I CA 2.081 63.425 61.300 0.074 0.000 1.417 11 I CB -0.194 37.842 38.000 0.059 0.000 1.078 11 I HN 0.368 nan 8.210 nan 0.000 0.421 12 T N -0.508 114.072 114.554 0.043 0.000 3.280 12 T HA 0.506 4.856 4.350 -0.001 0.000 0.256 12 T C 0.911 175.561 174.700 -0.082 0.000 0.995 12 T CA 0.524 62.619 62.100 -0.008 0.000 1.144 12 T CB 0.116 68.983 68.868 -0.002 0.000 1.140 12 T HN 0.726 nan 8.240 nan 0.000 0.423 13 G N 1.487 110.161 108.800 -0.209 0.000 2.693 13 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 13 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 13 G C 0.768 175.417 174.900 -0.418 0.000 1.354 13 G CA 0.529 45.247 45.100 -0.636 0.000 0.873 13 G HN 0.956 nan 8.290 nan 0.000 0.562 14 S N -1.311 114.216 115.700 -0.288 0.000 2.520 14 S HA 0.389 4.859 4.470 -0.001 0.000 0.219 14 S C 2.132 176.720 174.600 -0.020 0.000 1.028 14 S CA 0.970 59.152 58.200 -0.031 0.000 0.921 14 S CB 0.280 63.540 63.200 0.100 0.000 0.844 14 S HN 0.674 nan 8.310 nan 0.000 0.495 15 L N 0.641 121.835 121.223 -0.047 0.000 2.269 15 L HA 0.328 4.667 4.340 -0.001 0.000 0.200 15 L C -1.997 174.855 176.870 -0.030 0.000 1.069 15 L CA -0.506 54.318 54.840 -0.026 0.000 0.804 15 L CB -1.276 40.767 42.059 -0.027 0.000 0.987 15 L HN 0.112 nan 8.230 nan 0.000 0.468 16 P HA 0.048 nan 4.420 nan 0.000 0.265 16 P C -0.636 176.649 177.300 -0.025 0.000 1.193 16 P CA 0.524 63.605 63.100 -0.032 0.000 0.765 16 P CB 0.524 32.202 31.700 -0.036 0.000 0.823 17 R N 2.423 122.911 120.500 -0.019 0.000 2.919 17 R HA 0.332 4.672 4.340 -0.001 0.000 0.260 17 R C 1.242 177.534 176.300 -0.014 0.000 1.067 17 R CA -0.905 55.186 56.100 -0.015 0.000 1.003 17 R CB 0.671 30.964 30.300 -0.011 0.000 1.192 17 R HN 0.268 nan 8.270 nan 0.000 0.488 18 K N 1.091 121.483 120.400 -0.013 0.000 2.147 18 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 18 K C 1.684 178.278 176.600 -0.011 0.000 1.049 18 K CA 1.614 57.894 56.287 -0.012 0.000 0.936 18 K CB -0.081 32.413 32.500 -0.011 0.000 0.722 18 K HN 0.486 nan 8.250 nan 0.000 0.446 19 K N 0.654 121.048 120.400 -0.010 0.000 2.211 19 K HA -0.075 4.245 4.320 -0.001 0.000 0.203 19 K C 1.479 178.073 176.600 -0.011 0.000 1.050 19 K CA 1.400 57.682 56.287 -0.009 0.000 0.945 19 K CB -0.641 31.854 32.500 -0.008 0.000 0.732 19 K HN 0.236 nan 8.250 nan 0.000 0.451 20 D N 0.519 120.912 120.400 -0.012 0.000 2.123 20 D HA 0.020 4.659 4.640 -0.001 0.000 0.200 20 D C 0.165 176.456 176.300 -0.014 0.000 0.976 20 D CA 1.063 55.054 54.000 -0.014 0.000 0.831 20 D CB -0.045 40.745 40.800 -0.017 0.000 0.974 20 D HN 0.390 nan 8.370 nan 0.000 0.469 21 N N -0.955 117.737 118.700 -0.014 0.000 2.718 21 N HA 0.053 4.793 4.740 -0.001 0.000 0.260 21 N C -2.506 172.997 175.510 -0.012 0.000 1.089 21 N CA -1.068 51.975 53.050 -0.013 0.000 1.021 21 N CB 2.171 40.650 38.487 -0.014 0.000 1.618 21 N HN -0.288 nan 8.380 nan 0.000 0.554 22 P HA 0.002 nan 4.420 nan 0.000 0.230 22 P C 0.800 178.094 177.300 -0.011 0.000 1.158 22 P CA 0.535 63.629 63.100 -0.010 0.000 0.769 22 P CB 0.271 31.966 31.700 -0.009 0.000 0.807 23 A N -0.011 122.804 122.820 -0.010 0.000 2.119 23 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 23 A C 1.185 178.764 177.584 -0.008 0.000 1.153 23 A CA 0.308 52.340 52.037 -0.008 0.000 0.692 23 A CB -1.007 17.990 19.000 -0.006 0.000 0.799 23 A HN 0.062 nan 8.150 nan 0.000 0.458 24 V N 3.268 123.176 119.914 -0.011 0.000 2.458 24 V HA 0.100 4.219 4.120 -0.001 0.000 0.287 24 V C -2.127 173.959 176.094 -0.014 0.000 1.009 24 V CA -0.938 61.355 62.300 -0.012 0.000 1.091 24 V CB 0.237 32.050 31.823 -0.016 0.000 0.960 24 V HN 0.339 nan 8.190 nan 0.000 0.476 25 P HA 0.274 nan 4.420 nan 0.000 0.282 25 P C 0.262 177.547 177.300 -0.025 0.000 1.262 25 P CA -0.076 63.013 63.100 -0.018 0.000 0.773 25 P CB 1.594 33.285 31.700 -0.016 0.000 0.879 26 I N 1.196 121.749 120.570 -0.028 0.000 3.366 26 I HA 0.035 4.205 4.170 -0.001 0.000 0.267 26 I C 1.532 177.624 176.117 -0.041 0.000 1.149 26 I CA 0.907 62.187 61.300 -0.033 0.000 1.436 26 I CB -1.180 36.804 38.000 -0.026 0.000 1.379 26 I HN 0.295 nan 8.210 nan 0.000 0.460 27 T N -0.579 113.953 114.554 -0.036 0.000 2.766 27 T HA 0.291 4.640 4.350 -0.001 0.000 0.295 27 T C 1.466 176.138 174.700 -0.046 0.000 1.024 27 T CA -0.387 61.690 62.100 -0.039 0.000 1.018 27 T CB 1.766 70.615 68.868 -0.031 0.000 1.002 27 T HN -0.073 nan 8.240 nan 0.000 0.532 28 V N 1.264 121.151 119.914 -0.045 0.000 2.287 28 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 28 V C 3.067 179.134 176.094 -0.046 0.000 1.053 28 V CA 2.381 64.654 62.300 -0.046 0.000 1.027 28 V CB -1.254 30.548 31.823 -0.036 0.000 0.646 28 V HN 1.102 nan 8.190 nan 0.000 0.447 29 S N -0.676 114.997 115.700 -0.045 0.000 2.368 29 S HA -0.253 4.216 4.470 -0.001 0.000 0.225 29 S C 1.970 176.533 174.600 -0.062 0.000 1.030 29 S CA 2.022 60.187 58.200 -0.058 0.000 0.999 29 S CB -0.274 62.897 63.200 -0.049 0.000 0.844 29 S HN 0.716 nan 8.310 nan 0.000 0.459 30 E N 0.325 120.497 120.200 -0.046 0.000 2.077 30 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 30 E C 2.507 179.085 176.600 -0.037 0.000 0.989 30 E CA 1.311 57.688 56.400 -0.039 0.000 0.800 30 E CB -0.159 29.522 29.700 -0.031 0.000 0.746 30 E HN 0.650 nan 8.360 nan 0.000 0.452 31 Q N 0.131 119.908 119.800 -0.039 0.000 2.119 31 Q HA -0.121 4.219 4.340 -0.001 0.000 0.201 31 Q C 2.360 178.342 176.000 -0.030 0.000 0.972 31 Q CA 1.098 56.882 55.803 -0.031 0.000 0.847 31 Q CB 0.115 28.829 28.738 -0.041 0.000 0.903 31 Q HN 0.162 nan 8.270 nan 0.000 0.433 32 V N 1.278 121.163 119.914 -0.048 0.000 2.358 32 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 32 V C 1.923 177.968 176.094 -0.083 0.000 1.047 32 V CA 1.838 64.100 62.300 -0.063 0.000 1.035 32 V CB -0.421 31.346 31.823 -0.092 0.000 0.658 32 V HN 0.347 nan 8.190 nan 0.000 0.452 33 E N -0.239 119.904 120.200 -0.095 0.000 2.072 33 E HA -0.175 4.175 4.350 -0.001 0.000 0.190 33 E C 2.414 179.000 176.600 -0.024 0.000 0.982 33 E CA 1.366 57.719 56.400 -0.078 0.000 0.803 33 E CB -0.232 29.421 29.700 -0.078 0.000 0.755 33 E HN 0.499 nan 8.360 nan 0.000 0.453 34 S N 0.081 115.772 115.700 -0.015 0.000 2.382 34 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 34 S C 2.051 176.669 174.600 0.030 0.000 1.027 34 S CA 1.662 59.866 58.200 0.007 0.000 0.991 34 S CB -0.214 62.989 63.200 0.005 0.000 0.823 34 S HN 0.205 nan 8.310 nan 0.000 0.469 35 T N 1.541 116.112 114.554 0.029 0.000 2.737 35 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 35 T C 1.918 176.676 174.700 0.096 0.000 1.038 35 T CA 1.478 63.611 62.100 0.055 0.000 1.144 35 T CB -0.403 68.483 68.868 0.029 0.000 0.866 35 T HN 0.530 nan 8.240 nan 0.000 0.434 36 Q N 0.638 120.483 119.800 0.075 0.000 2.061 36 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 36 Q C 2.511 178.613 176.000 0.170 0.000 0.984 36 Q CA 1.574 57.459 55.803 0.136 0.000 0.846 36 Q CB -0.301 28.490 28.738 0.088 0.000 0.902 36 Q HN 0.538 nan 8.270 nan 0.000 0.421 37 A N 0.680 123.556 122.820 0.094 0.000 1.902 37 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 37 A C 2.264 179.895 177.584 0.078 0.000 1.181 37 A CA 1.735 53.815 52.037 0.072 0.000 0.623 37 A CB -0.952 18.072 19.000 0.039 0.000 0.818 37 A HN 0.559 nan 8.150 nan 0.000 0.443 38 A N -1.319 121.556 122.820 0.091 0.000 1.933 38 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 38 A C 2.027 179.683 177.584 0.119 0.000 1.175 38 A CA 1.566 53.655 52.037 0.087 0.000 0.628 38 A CB -0.689 18.364 19.000 0.088 0.000 0.814 38 A HN 0.694 nan 8.150 nan 0.000 0.444 39 F N 1.096 121.056 119.950 0.017 0.000 2.134 39 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 39 F C 2.041 177.849 175.800 0.013 0.000 1.097 39 F CA 2.113 60.123 58.000 0.016 0.000 1.264 39 F CB -0.263 38.750 39.000 0.022 0.000 1.001 39 F HN 0.358 nan 8.300 nan 0.000 0.479 40 E N -0.158 120.033 120.200 -0.014 0.000 2.274 40 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 40 E C 2.083 178.620 176.600 -0.106 0.000 0.996 40 E CA 0.665 57.000 56.400 -0.109 0.000 0.840 40 E CB -0.242 29.465 29.700 0.012 0.000 0.772 40 E HN 0.479 nan 8.360 nan 0.000 0.491 41 A N 0.004 122.790 122.820 -0.057 0.000 2.169 41 A HA 0.254 4.574 4.320 -0.001 0.000 0.212 41 A C 1.736 179.283 177.584 -0.062 0.000 1.153 41 A CA 0.965 52.977 52.037 -0.042 0.000 0.756 41 A CB 0.146 19.142 19.000 -0.007 0.000 0.813 41 A HN 0.339 nan 8.150 nan 0.000 0.471 42 G N -2.558 106.179 108.800 -0.105 0.000 2.273 42 G HA2 0.237 4.197 3.960 -0.001 0.000 0.162 42 G HA3 0.237 4.197 3.960 -0.001 0.000 0.162 42 G C 0.323 175.183 174.900 -0.066 0.000 1.006 42 G CA -0.026 45.011 45.100 -0.106 0.000 0.704 42 G HN 1.325 nan 8.290 nan 0.000 0.487 43 A N 0.923 123.735 122.820 -0.014 0.000 2.450 43 A HA 0.662 4.981 4.320 -0.001 0.000 0.255 43 A C 1.346 179.005 177.584 0.125 0.000 1.096 43 A CA 1.390 53.460 52.037 0.056 0.000 0.778 43 A CB 0.372 19.427 19.000 0.092 0.000 1.031 43 A HN 1.308 nan 8.150 nan 0.000 0.494 44 T N 0.194 114.811 114.554 0.106 0.000 3.040 44 T HA 0.410 4.760 4.350 -0.001 0.000 0.266 44 T C 0.043 174.806 174.700 0.106 0.000 1.005 44 T CA 0.054 62.248 62.100 0.155 0.000 0.906 44 T CB -0.383 68.528 68.868 0.072 0.000 1.082 44 T HN 0.486 nan 8.240 nan 0.000 0.531 45 L N 1.409 122.677 121.223 0.076 0.000 2.410 45 L HA 0.794 5.133 4.340 -0.001 0.000 0.270 45 L C -1.492 175.428 176.870 0.083 0.000 0.983 45 L CA -1.173 53.697 54.840 0.049 0.000 0.822 45 L CB 2.333 44.392 42.059 0.000 0.000 1.285 45 L HN 0.016 nan 8.230 nan 0.000 0.409 46 V N 4.336 124.299 119.914 0.081 0.000 2.357 46 V HA 0.376 4.495 4.120 -0.001 0.000 0.284 46 V C -0.885 175.292 176.094 0.139 0.000 1.018 46 V CA -0.375 61.987 62.300 0.105 0.000 0.841 46 V CB 1.323 33.190 31.823 0.073 0.000 0.991 46 V HN 0.859 nan 8.190 nan 0.000 0.437 47 H N 6.245 125.371 119.070 0.094 0.000 2.782 47 H HA 0.542 5.097 4.556 -0.001 0.000 0.285 47 H C -0.781 174.654 175.328 0.179 0.000 1.093 47 H CA -0.243 55.883 56.048 0.130 0.000 1.410 47 H CB 1.241 31.090 29.762 0.145 0.000 1.439 47 H HN 0.659 nan 8.280 nan 0.000 0.469 48 L N 6.816 127.938 121.223 -0.167 0.000 2.287 48 L HA 0.333 4.672 4.340 -0.001 0.000 0.287 48 L C -1.160 175.708 176.870 -0.003 0.000 1.022 48 L CA -0.272 54.564 54.840 -0.006 0.000 0.814 48 L CB 0.655 42.776 42.059 0.103 0.000 1.217 48 L HN 0.758 nan 8.230 nan 0.000 0.420 49 H N 4.002 123.027 119.070 -0.075 0.000 2.492 49 H HA 0.658 5.214 4.556 -0.000 0.000 0.345 49 H C -0.726 174.450 175.328 -0.254 0.000 1.136 49 H CA -0.679 55.329 56.048 -0.066 0.000 1.202 49 H CB 2.248 32.013 29.762 0.005 0.000 1.524 49 H HN 0.559 nan 8.280 nan 0.000 0.506 50 V N 1.002 120.702 119.914 -0.358 0.000 2.881 50 V HA 0.676 4.796 4.120 -0.001 0.000 0.316 50 V C -0.170 175.819 176.094 -0.175 0.000 1.070 50 V CA -0.952 61.105 62.300 -0.405 0.000 0.976 50 V CB 2.273 33.634 31.823 -0.770 0.000 1.038 50 V HN 0.652 nan 8.190 nan 0.000 0.446 51 R N 1.747 122.170 120.500 -0.128 0.000 2.837 51 R HA 0.543 4.882 4.340 -0.001 0.000 0.271 51 R C -0.866 175.399 176.300 -0.057 0.000 0.993 51 R CA -0.864 55.198 56.100 -0.062 0.000 0.931 51 R CB 1.620 31.896 30.300 -0.040 0.000 1.206 51 R HN 0.855 nan 8.270 nan 0.000 0.474 52 N N 0.851 119.532 118.700 -0.031 0.000 2.381 52 N HA 0.024 4.764 4.740 -0.001 0.000 0.254 52 N C 0.411 175.908 175.510 -0.022 0.000 1.264 52 N CA -0.206 52.830 53.050 -0.023 0.000 0.942 52 N CB 0.631 39.112 38.487 -0.010 0.000 1.190 52 N HN 0.391 nan 8.380 nan 0.000 0.495 53 D N 0.174 120.563 120.400 -0.019 0.000 2.182 53 D HA -0.158 4.481 4.640 -0.001 0.000 0.201 53 D C 0.746 177.038 176.300 -0.013 0.000 0.986 53 D CA 1.216 55.206 54.000 -0.017 0.000 0.847 53 D CB -0.174 40.618 40.800 -0.014 0.000 0.942 53 D HN 0.613 nan 8.370 nan 0.000 0.467 54 D N 0.185 120.579 120.400 -0.009 0.000 2.324 54 D HA -0.075 4.564 4.640 -0.001 0.000 0.235 54 D C 0.277 176.573 176.300 -0.007 0.000 1.095 54 D CA 0.133 54.129 54.000 -0.007 0.000 0.871 54 D CB -0.301 40.498 40.800 -0.003 0.000 0.906 54 D HN 0.240 nan 8.370 nan 0.000 0.522 55 E N -1.299 118.895 120.200 -0.010 0.000 4.028 55 E HA -0.191 4.158 4.350 -0.001 0.000 0.343 55 E C -0.251 176.346 176.600 -0.005 0.000 0.700 55 E CA 1.086 57.480 56.400 -0.011 0.000 1.288 55 E CB -2.250 27.445 29.700 -0.010 0.000 1.677 55 E HN 0.613 nan 8.360 nan 0.000 0.424 56 T N 0.264 114.818 114.554 -0.000 0.000 2.919 56 T HA 0.358 4.708 4.350 -0.001 0.000 0.302 56 T C -1.972 172.736 174.700 0.013 0.000 1.031 56 T CA -1.312 60.794 62.100 0.009 0.000 1.127 56 T CB 1.230 70.105 68.868 0.011 0.000 0.952 56 T HN -0.133 nan 8.240 nan 0.000 0.540 57 P HA 0.321 nan 4.420 nan 0.000 0.272 57 P C -0.333 176.996 177.300 0.048 0.000 1.223 57 P CA -0.101 63.029 63.100 0.050 0.000 0.784 57 P CB 0.928 32.677 31.700 0.082 0.000 0.923 58 T N -0.107 114.476 114.554 0.048 0.000 2.853 58 T HA 0.331 4.681 4.350 -0.001 0.000 0.311 58 T C 0.338 175.095 174.700 0.095 0.000 1.307 58 T CA -0.358 61.774 62.100 0.052 0.000 1.019 58 T CB 0.669 69.549 68.868 0.019 0.000 1.264 58 T HN 0.148 nan 8.240 nan 0.000 0.497 59 S N 2.227 118.014 115.700 0.145 0.000 2.554 59 S HA 0.187 4.656 4.470 -0.001 0.000 0.226 59 S C 0.612 175.388 174.600 0.293 0.000 0.980 59 S CA -0.489 57.873 58.200 0.271 0.000 0.939 59 S CB -0.267 63.044 63.200 0.185 0.000 0.832 59 S HN 0.719 nan 8.310 nan 0.000 0.486 60 N N 3.723 122.525 118.700 0.170 0.000 2.256 60 N HA -0.033 4.706 4.740 -0.001 0.000 0.277 60 N C -1.953 173.695 175.510 0.229 0.000 1.362 60 N CA -0.983 52.148 53.050 0.135 0.000 0.861 60 N CB 0.737 39.257 38.487 0.056 0.000 1.136 60 N HN 0.052 nan 8.380 nan 0.000 0.492 61 P HA -0.055 nan 4.420 nan 0.000 0.221 61 P C 0.497 177.881 177.300 0.141 0.000 1.150 61 P CA 0.842 64.045 63.100 0.172 0.000 0.800 61 P CB 0.326 32.061 31.700 0.059 0.000 0.787 62 D N -0.666 119.786 120.400 0.087 0.000 2.117 62 D HA -0.140 4.499 4.640 -0.001 0.000 0.198 62 D C 2.091 178.420 176.300 0.048 0.000 0.982 62 D CA 1.062 55.094 54.000 0.054 0.000 0.828 62 D CB -0.279 40.540 40.800 0.032 0.000 0.967 62 D HN 0.033 nan 8.370 nan 0.000 0.464 63 R N -0.106 120.415 120.500 0.035 0.000 2.075 63 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 63 R C 2.181 178.459 176.300 -0.037 0.000 1.126 63 R CA 0.879 56.960 56.100 -0.031 0.000 0.963 63 R CB -0.703 29.541 30.300 -0.094 0.000 0.858 63 R HN 0.044 nan 8.270 nan 0.000 0.435 64 F N 0.303 120.242 119.950 -0.019 0.000 2.126 64 F HA -0.105 4.422 4.527 -0.001 0.000 0.299 64 F C 2.349 178.130 175.800 -0.031 0.000 1.096 64 F CA 1.584 59.566 58.000 -0.029 0.000 1.255 64 F CB -0.767 38.209 39.000 -0.040 0.000 0.997 64 F HN 0.182 nan 8.300 nan 0.000 0.479 65 A N 0.024 122.941 122.820 0.160 0.000 1.908 65 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 65 A C 2.264 179.876 177.584 0.048 0.000 1.181 65 A CA 1.664 53.746 52.037 0.075 0.000 0.627 65 A CB -1.125 17.901 19.000 0.043 0.000 0.818 65 A HN 0.394 nan 8.150 nan 0.000 0.445 66 L N -0.613 120.631 121.223 0.034 0.000 2.046 66 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 66 L C 2.538 179.417 176.870 0.015 0.000 1.077 66 L CA 1.163 56.013 54.840 0.017 0.000 0.747 66 L CB -0.505 41.556 42.059 0.003 0.000 0.896 66 L HN 0.266 nan 8.230 nan 0.000 0.432 67 V N -0.139 119.780 119.914 0.008 0.000 2.307 67 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 67 V C 2.357 178.467 176.094 0.026 0.000 1.045 67 V CA 1.466 63.767 62.300 0.001 0.000 1.024 67 V CB -0.409 31.392 31.823 -0.038 0.000 0.651 67 V HN 0.328 nan 8.190 nan 0.000 0.449 68 L N 0.250 121.504 121.223 0.052 0.000 2.083 68 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 68 L C 2.848 179.728 176.870 0.016 0.000 1.083 68 L CA 1.949 56.814 54.840 0.041 0.000 0.752 68 L CB -0.684 41.407 42.059 0.053 0.000 0.899 68 L HN 0.429 nan 8.230 nan 0.000 0.433 69 E N 0.284 120.496 120.200 0.019 0.000 2.072 69 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 69 E C 2.119 178.734 176.600 0.024 0.000 0.985 69 E CA 1.098 57.504 56.400 0.010 0.000 0.801 69 E CB -0.565 29.142 29.700 0.012 0.000 0.750 69 E HN 0.638 nan 8.360 nan 0.000 0.452 70 G N 0.259 109.092 108.800 0.055 0.000 2.408 70 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.217 70 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.217 70 G C 1.687 176.678 174.900 0.151 0.000 1.150 70 G CA 0.942 46.126 45.100 0.140 0.000 0.776 70 G HN 0.513 nan 8.290 nan 0.000 0.542 71 I N 0.014 120.612 120.570 0.046 0.000 2.252 71 I HA -0.125 4.044 4.170 -0.001 0.000 0.245 71 I C 3.013 179.088 176.117 -0.070 0.000 1.102 71 I CA 0.825 62.118 61.300 -0.011 0.000 1.385 71 I CB -0.189 37.795 38.000 -0.027 0.000 1.064 71 I HN 0.069 nan 8.210 nan 0.000 0.414 72 R N 0.627 121.092 120.500 -0.059 0.000 2.105 72 R HA -0.207 4.133 4.340 -0.001 0.000 0.239 72 R C 2.336 178.569 176.300 -0.113 0.000 1.135 72 R CA 1.427 57.474 56.100 -0.088 0.000 0.967 72 R CB -0.237 30.027 30.300 -0.059 0.000 0.861 72 R HN 0.327 nan 8.270 nan 0.000 0.442 73 K N -0.280 120.052 120.400 -0.112 0.000 2.044 73 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 73 K C 1.473 177.888 176.600 -0.310 0.000 1.049 73 K CA 1.350 57.506 56.287 -0.218 0.000 0.945 73 K CB 0.117 32.450 32.500 -0.277 0.000 0.724 73 K HN 0.266 nan 8.250 nan 0.000 0.440 74 H N -1.214 117.809 119.070 -0.079 0.000 2.525 74 H HA 0.239 4.795 4.556 -0.001 0.000 0.275 74 H C -0.163 175.089 175.328 -0.128 0.000 0.984 74 H CA 0.717 56.726 56.048 -0.066 0.000 1.264 74 H CB 0.782 30.521 29.762 -0.038 0.000 1.432 74 H HN 0.171 nan 8.280 nan 0.000 0.549 75 A N 1.663 124.360 122.820 -0.204 0.000 3.105 75 A HA 0.285 4.604 4.320 -0.001 0.000 0.336 75 A C -2.586 174.560 177.584 -0.730 0.000 1.042 75 A CA -1.410 50.196 52.037 -0.718 0.000 0.851 75 A CB 0.025 18.536 19.000 -0.816 0.000 1.068 75 A HN -0.008 nan 8.150 nan 0.000 0.477 76 P HA 0.422 nan 4.420 nan 0.000 0.271 76 P C 0.652 177.863 177.300 -0.148 0.000 1.220 76 P CA 1.444 64.423 63.100 -0.202 0.000 0.768 76 P CB 1.076 32.730 31.700 -0.077 0.000 0.848 80 T N 2.181 116.724 114.554 -0.019 0.000 2.799 80 T HA 0.546 4.895 4.350 -0.001 0.000 0.286 80 T C -0.580 174.120 174.700 -0.000 0.000 0.973 80 T CA -0.593 61.503 62.100 -0.006 0.000 1.035 80 T CB 2.102 70.962 68.868 -0.014 0.000 0.932 80 T HN 0.642 nan 8.240 nan 0.000 0.469 81 Q N 2.769 122.581 119.800 0.021 0.000 2.290 81 Q HA 0.529 4.868 4.340 -0.001 0.000 0.269 81 Q C -0.675 175.314 176.000 -0.019 0.000 1.016 81 Q CA -0.936 54.882 55.803 0.025 0.000 0.754 81 Q CB 1.831 30.628 28.738 0.100 0.000 1.247 81 Q HN 0.872 nan 8.270 nan 0.000 0.451 82 V N 1.078 120.948 119.914 -0.072 0.000 2.686 82 V HA 0.603 4.723 4.120 -0.001 0.000 0.295 82 V C 0.012 176.000 176.094 -0.176 0.000 1.057 82 V CA -0.569 61.646 62.300 -0.141 0.000 1.012 82 V CB 1.592 33.166 31.823 -0.416 0.000 1.006 82 V HN 0.701 nan 8.190 nan 0.000 0.477 83 S N 2.170 117.732 115.700 -0.230 0.000 2.537 83 S HA 0.447 4.916 4.470 -0.001 0.000 0.275 83 S C 0.890 175.426 174.600 -0.106 0.000 1.272 83 S CA 0.113 58.169 58.200 -0.239 0.000 1.050 83 S CB 0.963 63.698 63.200 -0.776 0.000 0.961 83 S HN 1.376 nan 8.310 nan 0.000 0.496 84 T N 1.780 116.345 114.554 0.018 0.000 3.214 84 T HA 0.396 4.746 4.350 -0.001 0.000 0.264 84 T C 0.819 175.608 174.700 0.148 0.000 1.012 84 T CA -0.168 61.969 62.100 0.062 0.000 0.901 84 T CB -0.218 68.693 68.868 0.072 0.000 1.070 84 T HN 0.638 nan 8.240 nan 0.000 0.561 85 G N -0.241 108.671 108.800 0.186 0.000 2.606 85 G HA2 0.579 4.539 3.960 -0.001 0.000 0.252 85 G HA3 0.579 4.539 3.960 -0.001 0.000 0.252 85 G C 0.085 175.131 174.900 0.244 0.000 1.206 85 G CA -0.091 45.196 45.100 0.311 0.000 0.861 85 G HN 0.829 nan 8.290 nan 0.000 0.561 86 G N -2.015 106.955 108.800 0.283 0.000 2.356 86 G HA2 0.681 4.640 3.960 -0.001 0.000 0.294 86 G HA3 0.681 4.640 3.960 -0.001 0.000 0.294 86 G C -0.432 174.571 174.900 0.171 0.000 1.423 86 G CA 0.035 45.248 45.100 0.188 0.000 0.806 86 G HN 1.055 nan 8.290 nan 0.000 0.527 87 R N -0.175 120.390 120.500 0.108 0.000 2.707 87 R HA 0.738 5.078 4.340 -0.001 0.000 0.270 87 R C 0.813 177.144 176.300 0.050 0.000 1.083 87 R CA 0.411 56.559 56.100 0.078 0.000 1.182 87 R CB -0.281 30.053 30.300 0.057 0.000 1.084 87 R HN 1.253 nan 8.270 nan 0.000 0.528 88 S N 0.078 115.796 115.700 0.031 0.000 2.533 88 S HA 0.447 4.917 4.470 -0.001 0.000 0.282 88 S C 1.502 176.099 174.600 -0.005 0.000 1.304 88 S CA 0.733 58.933 58.200 0.000 0.000 1.063 88 S CB 0.921 64.119 63.200 -0.004 0.000 0.881 88 S HN 1.769 nan 8.310 nan 0.000 0.493 89 G N 1.775 110.563 108.800 -0.020 0.000 2.254 89 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.225 89 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.225 89 G C 0.212 175.095 174.900 -0.029 0.000 1.003 89 G CA -0.229 44.857 45.100 -0.024 0.000 0.622 89 G HN 1.199 nan 8.290 nan 0.000 0.507 90 A N 0.903 123.712 122.820 -0.018 0.000 2.450 90 A HA 0.721 5.041 4.320 -0.001 0.000 0.255 90 A C 1.240 178.796 177.584 -0.047 0.000 1.096 90 A CA 1.462 53.487 52.037 -0.021 0.000 0.778 90 A CB 0.522 19.528 19.000 0.010 0.000 1.031 90 A HN 1.636 nan 8.150 nan 0.000 0.494 91 G N 0.825 109.574 108.800 -0.084 0.000 3.434 91 G HA2 0.207 4.167 3.960 -0.001 0.000 0.192 91 G HA3 0.207 4.167 3.960 -0.001 0.000 0.192 91 G C 0.686 175.461 174.900 -0.209 0.000 1.704 91 G CA -0.009 45.002 45.100 -0.148 0.000 0.936 91 G HN 0.603 nan 8.290 nan 0.000 0.623 92 N N 1.588 120.033 118.700 -0.425 0.000 2.443 92 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 92 N C 2.057 177.413 175.510 -0.257 0.000 1.037 92 N CA 1.159 53.752 53.050 -0.761 0.000 0.896 92 N CB -0.146 37.572 38.487 -1.282 0.000 0.959 92 N HN 0.698 nan 8.380 nan 0.000 0.442 93 E N 1.095 121.222 120.200 -0.123 0.000 2.265 93 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 93 E C 1.299 177.932 176.600 0.054 0.000 0.996 93 E CA 0.760 57.154 56.400 -0.009 0.000 0.832 93 E CB -0.351 29.343 29.700 -0.009 0.000 0.756 93 E HN 0.372 nan 8.360 nan 0.000 0.491 94 R N 0.435 120.973 120.500 0.062 0.000 2.237 94 R HA 0.000 4.340 4.340 -0.001 0.000 0.219 94 R C 1.691 178.069 176.300 0.131 0.000 1.080 94 R CA 1.044 57.205 56.100 0.101 0.000 0.995 94 R CB 0.012 30.372 30.300 0.101 0.000 0.875 94 R HN 0.276 nan 8.270 nan 0.000 0.462 95 G N -0.490 108.454 108.800 0.240 0.000 3.993 95 G HA2 0.411 4.371 3.960 -0.001 0.000 0.294 95 G HA3 0.411 4.371 3.960 -0.001 0.000 0.294 95 G C 0.026 175.048 174.900 0.204 0.000 1.043 95 G CA -0.131 45.122 45.100 0.254 0.000 0.839 95 G HN 0.245 nan 8.290 nan 0.000 0.516 99 S N 0.554 115.772 115.700 -0.804 0.000 2.507 99 S HA -0.001 4.469 4.470 -0.001 0.000 0.235 99 S C 1.562 175.817 174.600 -0.574 0.000 0.988 99 S CA 0.597 58.066 58.200 -1.219 0.000 0.944 99 S CB -0.368 62.385 63.200 -0.745 0.000 0.762 99 S HN 0.423 nan 8.310 nan 0.000 0.526 100 L N 0.441 121.449 121.223 -0.358 0.000 2.551 100 L HA 0.194 4.533 4.340 -0.001 0.000 0.228 100 L C 0.858 177.631 176.870 -0.162 0.000 1.153 100 L CA 0.123 54.844 54.840 -0.199 0.000 0.851 100 L CB -0.601 41.372 42.059 -0.144 0.000 0.959 100 L HN 0.265 nan 8.230 nan 0.000 0.451 101 R N -0.548 119.830 120.500 -0.204 0.000 3.205 101 R HA -0.129 4.211 4.340 -0.001 0.000 0.249 101 R C -2.174 174.083 176.300 -0.072 0.000 0.937 101 R CA -0.210 55.832 56.100 -0.097 0.000 0.641 101 R CB -1.719 28.564 30.300 -0.029 0.000 1.114 101 R HN 0.290 nan 8.270 nan 0.000 0.451 102 P HA 0.090 nan 4.420 nan 0.000 0.274 102 P C 0.059 177.331 177.300 -0.045 0.000 1.256 102 P CA -0.232 62.829 63.100 -0.065 0.000 0.795 102 P CB 0.615 32.264 31.700 -0.085 0.000 1.038 106 S N 0.661 116.429 115.700 0.113 0.000 2.562 106 S HA 0.555 5.024 4.470 -0.001 0.000 0.281 106 S C -0.283 174.404 174.600 0.145 0.000 1.333 106 S CA 0.002 58.309 58.200 0.180 0.000 1.052 106 S CB 1.080 64.471 63.200 0.317 0.000 0.884 106 S HN 1.960 nan 8.310 nan 0.000 0.506 107 L N 2.547 123.857 121.223 0.144 0.000 2.518 107 L HA 0.631 4.970 4.340 -0.001 0.000 0.262 107 L C -0.230 176.731 176.870 0.152 0.000 0.982 107 L CA -0.330 54.585 54.840 0.125 0.000 0.873 107 L CB 1.083 43.187 42.059 0.074 0.000 1.198 107 L HN 0.982 nan 8.230 nan 0.000 0.427 108 A N 2.450 125.393 122.820 0.204 0.000 2.396 108 A HA 0.475 4.794 4.320 -0.001 0.000 0.279 108 A C 1.082 178.732 177.584 0.111 0.000 1.165 108 A CA 0.355 52.535 52.037 0.238 0.000 0.824 108 A CB -0.109 19.053 19.000 0.270 0.000 1.100 108 A HN 0.855 nan 8.150 nan 0.000 0.516 109 T N 0.155 114.776 114.554 0.112 0.000 3.144 109 T HA 0.481 4.831 4.350 -0.001 0.000 0.249 109 T C 0.694 175.430 174.700 0.061 0.000 1.089 109 T CA 0.349 62.491 62.100 0.071 0.000 0.989 109 T CB -0.132 68.774 68.868 0.064 0.000 0.992 109 T HN 1.281 nan 8.240 nan 0.000 0.540 110 G N -0.200 108.635 108.800 0.059 0.000 2.600 110 G HA2 0.543 4.502 3.960 -0.001 0.000 0.293 110 G HA3 0.543 4.502 3.960 -0.001 0.000 0.293 110 G C -1.516 173.364 174.900 -0.034 0.000 1.408 110 G CA -0.795 44.324 45.100 0.033 0.000 0.782 110 G HN 0.152 nan 8.290 nan 0.000 0.482 111 S N -1.467 114.206 115.700 -0.045 0.000 2.565 111 S HA 0.813 5.282 4.470 -0.001 0.000 0.290 111 S C -0.696 173.891 174.600 -0.020 0.000 1.150 111 S CA -0.615 57.520 58.200 -0.109 0.000 1.058 111 S CB 1.757 64.894 63.200 -0.105 0.000 1.032 111 S HN 1.141 nan 8.310 nan 0.000 0.510 112 V N 2.263 122.155 119.914 -0.037 0.000 3.120 112 V HA 0.452 4.572 4.120 -0.001 0.000 0.303 112 V C -1.559 174.579 176.094 0.073 0.000 1.238 112 V CA -0.990 61.353 62.300 0.072 0.000 1.008 112 V CB 2.445 34.379 31.823 0.186 0.000 1.064 112 V HN 0.838 nan 8.190 nan 0.000 0.434 113 N N 3.000 121.784 118.700 0.140 0.000 2.520 113 N HA 0.463 5.203 4.740 -0.001 0.000 0.273 113 N C -0.882 174.837 175.510 0.348 0.000 1.155 113 N CA 0.088 53.239 53.050 0.168 0.000 0.967 113 N CB 0.567 39.129 38.487 0.124 0.000 1.092 113 N HN 0.484 nan 8.380 nan 0.000 0.457 114 F N 2.041 122.002 119.950 0.017 0.000 2.525 114 F HA 0.439 4.966 4.527 -0.000 0.000 0.346 114 F C -1.080 174.723 175.800 0.006 0.000 1.072 114 F CA -2.042 55.952 58.000 -0.009 0.000 1.033 114 F CB 0.389 39.360 39.000 -0.048 0.000 1.324 114 F HN 0.339 nan 8.300 nan 0.000 0.491 115 P HA -0.116 nan 4.420 nan 0.000 0.216 115 P C 0.915 178.255 177.300 0.066 0.000 1.150 115 P CA 2.482 65.605 63.100 0.038 0.000 0.837 115 P CB 0.070 31.758 31.700 -0.021 0.000 0.786 116 T N -5.469 109.141 114.554 0.093 0.000 2.975 116 T HA 0.276 4.626 4.350 -0.001 0.000 0.261 116 T C 0.598 175.347 174.700 0.082 0.000 0.984 116 T CA -0.462 61.682 62.100 0.073 0.000 0.911 116 T CB 0.160 69.063 68.868 0.057 0.000 1.127 116 T HN 0.196 nan 8.240 nan 0.000 0.514 117 R N -0.491 120.079 120.500 0.118 0.000 2.844 117 R HA 0.754 5.094 4.340 -0.001 0.000 0.264 117 R C -1.956 174.399 176.300 0.092 0.000 1.077 117 R CA -1.005 55.148 56.100 0.089 0.000 0.953 117 R CB 0.934 31.279 30.300 0.074 0.000 1.272 117 R HN -0.055 nan 8.270 nan 0.000 0.447 118 V N 1.723 121.660 119.914 0.038 0.000 2.432 118 V HA 0.169 4.289 4.120 -0.001 0.000 0.275 118 V C -0.857 175.197 176.094 -0.067 0.000 1.043 118 V CA -0.491 61.809 62.300 -0.001 0.000 0.925 118 V CB 0.849 32.664 31.823 -0.012 0.000 0.985 118 V HN 0.581 nan 8.190 nan 0.000 0.466 119 Y N 4.578 124.626 120.300 -0.420 0.000 2.594 119 Y HA 0.217 4.767 4.550 -0.000 0.000 0.344 119 Y C 0.520 176.205 175.900 -0.358 0.000 1.185 119 Y CA -1.318 56.385 58.100 -0.662 0.000 1.565 119 Y CB -0.512 37.056 38.460 -1.487 0.000 1.415 119 Y HN 0.644 nan 8.280 nan 0.000 0.488 120 D N 5.044 125.274 120.400 -0.284 0.000 2.348 120 D HA 0.065 4.704 4.640 -0.001 0.000 0.253 120 D C -0.445 175.627 176.300 -0.379 0.000 1.161 120 D CA 0.390 54.231 54.000 -0.265 0.000 0.876 120 D CB 0.645 41.365 40.800 -0.132 0.000 1.160 120 D HN 0.542 nan 8.370 nan 0.000 0.459 121 N N 3.505 122.014 118.700 -0.318 0.000 2.750 121 N HA 0.209 4.948 4.740 -0.001 0.000 0.253 121 N C -2.687 172.749 175.510 -0.124 0.000 1.408 121 N CA -1.007 51.891 53.050 -0.253 0.000 0.780 121 N CB 1.758 40.056 38.487 -0.315 0.000 1.191 121 N HN 0.056 nan 8.380 nan 0.000 0.511 122 P HA 0.078 nan 4.420 nan 0.000 0.266 122 P C -1.668 175.619 177.300 -0.021 0.000 1.193 122 P CA -0.661 62.409 63.100 -0.049 0.000 0.770 122 P CB 0.534 32.207 31.700 -0.045 0.000 0.836 123 P HA -0.207 nan 4.420 nan 0.000 0.216 123 P C 1.393 178.711 177.300 0.030 0.000 1.150 123 P CA 1.413 64.520 63.100 0.011 0.000 0.843 123 P CB -0.010 31.697 31.700 0.011 0.000 0.787 124 E N -0.874 119.341 120.200 0.025 0.000 2.110 124 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 124 E C 1.813 178.465 176.600 0.087 0.000 0.988 124 E CA 0.659 57.086 56.400 0.045 0.000 0.804 124 E CB -0.480 29.229 29.700 0.015 0.000 0.745 124 E HN 0.035 nan 8.360 nan 0.000 0.458 125 L N 0.047 121.305 121.223 0.057 0.000 2.072 125 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 125 L C 2.168 179.132 176.870 0.157 0.000 1.079 125 L CA 1.179 56.079 54.840 0.100 0.000 0.752 125 L CB -0.343 41.730 42.059 0.023 0.000 0.906 125 L HN 0.013 nan 8.230 nan 0.000 0.436 126 V N 0.101 120.066 119.914 0.086 0.000 2.287 126 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 126 V C 2.300 178.447 176.094 0.089 0.000 1.053 126 V CA 2.058 64.403 62.300 0.075 0.000 1.027 126 V CB -0.868 30.979 31.823 0.041 0.000 0.646 126 V HN 0.454 nan 8.190 nan 0.000 0.447 127 D N -1.380 119.077 120.400 0.095 0.000 2.097 127 D HA -0.218 4.421 4.640 -0.001 0.000 0.195 127 D C 1.722 178.087 176.300 0.109 0.000 0.989 127 D CA 1.517 55.568 54.000 0.084 0.000 0.827 127 D CB -0.313 40.536 40.800 0.081 0.000 0.966 127 D HN 0.656 nan 8.370 nan 0.000 0.456 128 W N 1.520 122.820 121.300 -0.001 0.000 2.355 128 W HA -0.088 4.571 4.660 -0.001 0.000 0.309 128 W C 2.122 178.647 176.519 0.009 0.000 1.206 128 W CA 1.062 58.408 57.345 0.002 0.000 1.284 128 W CB -0.424 29.037 29.460 0.002 0.000 1.145 128 W HN -0.103 nan 8.180 nan 0.000 0.502 129 L N 0.439 121.761 121.223 0.165 0.000 2.046 129 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 129 L C 2.716 179.510 176.870 -0.127 0.000 1.077 129 L CA 1.535 56.367 54.840 -0.013 0.000 0.747 129 L CB -1.372 40.768 42.059 0.135 0.000 0.896 129 L HN 0.109 nan 8.230 nan 0.000 0.432 130 A N -0.128 122.656 122.820 -0.060 0.000 1.902 130 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 130 A C 2.518 180.030 177.584 -0.119 0.000 1.181 130 A CA 1.655 53.654 52.037 -0.063 0.000 0.623 130 A CB -0.681 18.306 19.000 -0.022 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 A N -0.385 122.334 122.820 -0.167 0.000 1.933 131 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 131 A C 1.314 178.722 177.584 -0.294 0.000 1.175 131 A CA 0.915 52.829 52.037 -0.206 0.000 0.628 131 A CB -0.321 18.560 19.000 -0.197 0.000 0.814 131 A HN 0.494 nan 8.150 nan 0.000 0.444 135 T N 0.364 114.779 114.554 -0.231 0.000 2.777 135 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 135 T C 0.935 175.372 174.700 -0.438 0.000 1.040 135 T CA 1.435 63.302 62.100 -0.388 0.000 1.141 135 T CB -0.235 68.289 68.868 -0.573 0.000 0.868 135 T HN 0.209 nan 8.240 nan 0.000 0.444 136 Y N 0.647 120.886 120.300 -0.101 0.000 2.493 136 Y HA 0.420 4.969 4.550 -0.001 0.000 0.275 136 Y C 1.706 177.564 175.900 -0.071 0.000 1.183 136 Y CA -0.654 57.395 58.100 -0.084 0.000 1.258 136 Y CB -0.373 38.029 38.460 -0.096 0.000 1.108 136 Y HN 0.300 nan 8.280 nan 0.000 0.521 137 G N 1.149 109.956 108.800 0.012 0.000 2.225 137 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.267 137 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.267 137 G C -0.001 174.902 174.900 0.005 0.000 1.024 137 G CA 0.125 45.224 45.100 -0.001 0.000 0.784 137 G HN 0.389 nan 8.290 nan 0.000 0.507 138 I N 0.163 120.740 120.570 0.010 0.000 2.342 138 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 138 I C 0.851 176.962 176.117 -0.010 0.000 1.010 138 I CA -0.532 60.767 61.300 -0.002 0.000 1.308 138 I CB 1.373 39.370 38.000 -0.005 0.000 1.400 138 I HN 0.032 nan 8.210 nan 0.000 0.488 139 K N 8.393 128.787 120.400 -0.011 0.000 2.316 139 K HA 0.343 4.662 4.320 -0.001 0.000 0.289 139 K C -2.427 174.178 176.600 0.009 0.000 1.070 139 K CA -1.467 54.817 56.287 -0.005 0.000 0.928 139 K CB 0.760 33.253 32.500 -0.012 0.000 1.039 139 K HN 0.216 nan 8.250 nan 0.000 0.480 140 P HA 0.081 nan 4.420 nan 0.000 0.278 140 P C -1.351 175.990 177.300 0.067 0.000 1.238 140 P CA -0.283 62.837 63.100 0.034 0.000 0.794 140 P CB 0.760 32.474 31.700 0.023 0.000 0.955 141 E N 2.001 122.255 120.200 0.090 0.000 2.073 141 E HA 0.268 4.618 4.350 -0.001 0.000 0.269 141 E C -0.932 175.708 176.600 0.067 0.000 0.917 141 E CA -0.754 55.724 56.400 0.130 0.000 0.757 141 E CB 0.569 30.382 29.700 0.188 0.000 1.111 141 E HN 0.085 nan 8.360 nan 0.000 0.410 142 V N 5.015 124.933 119.914 0.007 0.000 2.485 142 V HA -0.007 4.113 4.120 -0.001 0.000 0.287 142 V C 0.227 176.287 176.094 -0.057 0.000 1.022 142 V CA 0.178 62.469 62.300 -0.014 0.000 1.067 142 V CB 0.798 32.596 31.823 -0.041 0.000 0.967 142 V HN 0.663 nan 8.190 nan 0.000 0.479 143 E N 4.288 124.491 120.200 0.004 0.000 2.001 143 E HA 0.417 4.767 4.350 -0.001 0.000 0.279 143 E C 0.106 176.632 176.600 -0.122 0.000 1.045 143 E CA -0.204 56.132 56.400 -0.107 0.000 0.833 143 E CB 1.473 31.202 29.700 0.049 0.000 1.077 143 E HN 0.689 nan 8.360 nan 0.000 0.397 144 A N 3.907 126.610 122.820 -0.195 0.000 2.478 144 A HA 0.350 4.670 4.320 -0.001 0.000 0.327 144 A C 0.118 177.674 177.584 -0.046 0.000 1.431 144 A CA -0.472 51.529 52.037 -0.059 0.000 1.014 144 A CB -0.495 18.476 19.000 -0.049 0.000 1.143 144 A HN 0.505 nan 8.150 nan 0.000 0.532 145 F N 0.342 120.412 119.950 0.201 0.000 2.789 145 F HA 0.180 4.707 4.527 -0.001 0.000 0.300 145 F C 0.772 176.723 175.800 0.252 0.000 1.132 145 F CA 0.469 58.626 58.000 0.261 0.000 1.404 145 F CB 0.502 39.705 39.000 0.338 0.000 1.114 145 F HN 0.436 nan 8.300 nan 0.000 0.584 146 D N -1.665 118.947 120.400 0.353 0.000 2.622 146 D HA 0.149 4.789 4.640 -0.001 0.000 0.255 146 D C 0.507 176.942 176.300 0.226 0.000 1.246 146 D CA -0.534 53.655 54.000 0.314 0.000 0.795 146 D CB 1.453 42.411 40.800 0.264 0.000 1.369 146 D HN -0.103 nan 8.370 nan 0.000 0.425 147 L N 1.710 123.116 121.223 0.306 0.000 2.012 147 L HA -0.046 4.294 4.340 -0.001 0.000 0.210 147 L C 1.240 178.282 176.870 0.287 0.000 1.073 147 L CA 1.971 56.998 54.840 0.312 0.000 0.748 147 L CB -0.836 41.486 42.059 0.439 0.000 0.891 147 L HN 0.530 nan 8.230 nan 0.000 0.431 151 F N 2.055 121.999 119.950 -0.010 0.000 2.171 151 F HA -0.204 4.323 4.527 -0.001 0.000 0.300 151 F C 2.703 178.506 175.800 0.005 0.000 1.090 151 F CA 2.204 60.204 58.000 -0.000 0.000 1.293 151 F CB -0.248 38.760 39.000 0.013 0.000 1.013 151 F HN 0.119 nan 8.300 nan 0.000 0.486 152 Q N 0.711 120.619 119.800 0.180 0.000 2.084 152 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 152 Q C 2.222 178.257 176.000 0.058 0.000 0.978 152 Q CA 1.873 57.740 55.803 0.106 0.000 0.844 152 Q CB -0.599 28.193 28.738 0.091 0.000 0.898 152 Q HN 0.309 nan 8.270 nan 0.000 0.426 153 A N 0.241 123.081 122.820 0.032 0.000 1.908 153 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 153 A C 2.282 179.861 177.584 -0.008 0.000 1.181 153 A CA 2.024 54.062 52.037 0.003 0.000 0.627 153 A CB -1.197 17.789 19.000 -0.023 0.000 0.818 153 A HN 0.512 nan 8.150 nan 0.000 0.445 154 A N -0.189 122.616 122.820 -0.026 0.000 1.930 154 A HA 0.385 4.704 4.320 -0.001 0.000 0.217 154 A C 1.749 179.336 177.584 0.005 0.000 1.175 154 A CA 1.339 53.356 52.037 -0.032 0.000 0.627 154 A CB -1.064 17.885 19.000 -0.086 0.000 0.815 154 A HN 1.078 nan 8.150 nan 0.000 0.443 158 A N 1.000 123.822 122.820 0.004 0.000 1.933 158 A HA 0.135 4.455 4.320 -0.001 0.000 0.218 158 A C 1.951 179.538 177.584 0.006 0.000 1.175 158 A CA 1.791 53.831 52.037 0.006 0.000 0.628 158 A CB -0.533 18.474 19.000 0.012 0.000 0.814 158 A HN 0.494 nan 8.150 nan 0.000 0.444 159 A N -2.110 120.714 122.820 0.007 0.000 2.169 159 A HA 0.401 4.720 4.320 -0.001 0.000 0.212 159 A C 1.848 179.431 177.584 -0.001 0.000 1.153 159 A CA 1.284 53.324 52.037 0.005 0.000 0.756 159 A CB -0.752 18.253 19.000 0.009 0.000 0.813 159 A HN 1.860 nan 8.150 nan 0.000 0.471 160 G N -2.117 106.680 108.800 -0.004 0.000 2.157 160 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.239 160 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.239 160 G C 1.139 176.030 174.900 -0.015 0.000 0.982 160 G CA 0.884 45.978 45.100 -0.010 0.000 0.650 160 G HN 1.349 nan 8.290 nan 0.000 0.527 161 A N -0.637 122.177 122.820 -0.011 0.000 1.969 161 A HA 0.509 4.829 4.320 -0.001 0.000 0.218 161 A C 1.150 178.723 177.584 -0.019 0.000 1.169 161 A CA 1.358 53.386 52.037 -0.015 0.000 0.635 161 A CB -0.013 18.984 19.000 -0.005 0.000 0.810 161 A HN 0.834 nan 8.150 nan 0.000 0.445 162 I N 0.540 121.103 120.570 -0.012 0.000 2.406 162 I HA 0.311 4.480 4.170 -0.001 0.000 0.290 162 I C -0.982 175.129 176.117 -0.011 0.000 0.999 162 I CA -0.791 60.503 61.300 -0.011 0.000 1.124 162 I CB 2.110 40.108 38.000 -0.003 0.000 1.289 162 I HN -0.162 nan 8.210 nan 0.000 0.441 163 V N 5.490 125.396 119.914 -0.014 0.000 2.539 163 V HA 0.782 4.901 4.120 -0.001 0.000 0.292 163 V C 0.768 176.858 176.094 -0.007 0.000 1.045 163 V CA 0.025 62.317 62.300 -0.014 0.000 0.945 163 V CB 0.859 32.670 31.823 -0.021 0.000 0.993 163 V HN 1.090 nan 8.190 nan 0.000 0.464 164 G N 6.237 115.034 108.800 -0.005 0.000 2.782 164 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.228 164 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.228 164 G C -2.911 171.994 174.900 0.007 0.000 1.372 164 G CA -0.842 44.258 45.100 -0.000 0.000 0.862 164 G HN 0.690 nan 8.290 nan 0.000 0.547 165 P HA 0.393 nan 4.420 nan 0.000 0.268 165 P C 0.470 177.791 177.300 0.036 0.000 1.204 165 P CA -0.279 62.836 63.100 0.024 0.000 0.768 165 P CB 0.429 32.147 31.700 0.030 0.000 0.842 166 L N 3.236 124.479 121.223 0.033 0.000 2.426 166 L HA 0.154 4.493 4.340 -0.001 0.000 0.271 166 L C 0.755 177.668 176.870 0.071 0.000 1.169 166 L CA 0.114 54.974 54.840 0.032 0.000 0.836 166 L CB 0.015 42.072 42.059 -0.003 0.000 1.112 166 L HN 0.519 nan 8.230 nan 0.000 0.465 167 H N 3.654 122.712 119.070 -0.021 0.000 2.646 167 H HA 0.539 5.094 4.556 -0.001 0.000 0.328 167 H C -1.147 174.143 175.328 -0.063 0.000 0.998 167 H CA -0.406 55.625 56.048 -0.029 0.000 1.225 167 H CB 1.292 31.032 29.762 -0.036 0.000 1.457 167 H HN 0.461 nan 8.280 nan 0.000 0.505 168 I N 4.261 124.443 120.570 -0.646 0.000 2.509 168 I HA 0.309 4.479 4.170 -0.001 0.000 0.293 168 I C -1.027 174.633 176.117 -0.761 0.000 1.020 168 I CA -0.732 60.235 61.300 -0.555 0.000 1.088 168 I CB 1.531 39.274 38.000 -0.427 0.000 1.267 168 I HN 0.657 nan 8.210 nan 0.000 0.430 169 Q N 6.334 125.824 119.800 -0.517 0.000 2.347 169 Q HA 0.392 4.732 4.340 -0.001 0.000 0.262 169 Q C -1.815 173.983 176.000 -0.337 0.000 0.980 169 Q CA -0.703 54.864 55.803 -0.393 0.000 0.867 169 Q CB 1.000 29.626 28.738 -0.186 0.000 1.242 169 Q HN 0.519 nan 8.270 nan 0.000 0.453 170 F N 3.750 123.700 119.950 -0.001 0.000 2.413 170 F HA 0.275 4.802 4.527 -0.001 0.000 0.359 170 F C 0.190 176.021 175.800 0.051 0.000 1.122 170 F CA -0.555 57.453 58.000 0.013 0.000 1.160 170 F CB 0.346 39.437 39.000 0.151 0.000 1.146 170 F HN 0.223 nan 8.300 nan 0.000 0.514 174 I N 2.265 122.845 120.570 0.017 0.000 2.416 174 I HA 0.221 4.390 4.170 -0.001 0.000 0.288 174 I C 0.756 176.856 176.117 -0.030 0.000 1.051 174 I CA -0.460 60.806 61.300 -0.056 0.000 1.375 174 I CB 1.388 39.293 38.000 -0.159 0.000 1.407 174 I HN -0.083 nan 8.210 nan 0.000 0.516 175 K N 6.739 127.114 120.400 -0.042 0.000 2.484 175 K HA -0.053 4.266 4.320 -0.001 0.000 0.280 175 K C 0.363 176.976 176.600 0.022 0.000 1.013 175 K CA 0.362 56.647 56.287 -0.004 0.000 1.029 175 K CB 0.255 32.752 32.500 -0.005 0.000 0.902 175 K HN 0.737 nan 8.250 nan 0.000 0.481 176 N N -0.457 118.272 118.700 0.049 0.000 2.967 176 N HA -0.198 4.542 4.740 -0.001 0.000 0.212 176 N C -0.640 174.939 175.510 0.116 0.000 0.884 176 N CA 1.510 54.607 53.050 0.079 0.000 1.030 176 N CB -1.223 37.318 38.487 0.090 0.000 1.018 176 N HN 0.621 nan 8.380 nan 0.000 0.596 180 V N 1.415 121.232 119.914 -0.162 0.000 2.493 180 V HA 0.300 4.420 4.120 -0.001 0.000 0.292 180 V C -0.344 175.790 176.094 0.068 0.000 1.016 180 V CA 1.083 63.326 62.300 -0.095 0.000 1.097 180 V CB -0.423 31.182 31.823 -0.363 0.000 0.947 180 V HN 0.655 nan 8.190 nan 0.000 0.479 181 D N 4.967 125.477 120.400 0.183 0.000 2.738 181 D HA 0.213 4.853 4.640 -0.001 0.000 0.218 181 D C 0.593 176.863 176.300 -0.048 0.000 1.345 181 D CA -0.637 53.412 54.000 0.082 0.000 0.943 181 D CB 1.889 42.658 40.800 -0.051 0.000 1.514 181 D HN 0.599 nan 8.370 nan 0.000 0.585 182 R N 2.958 123.254 120.500 -0.340 0.000 2.073 182 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 182 R C 1.478 177.494 176.300 -0.472 0.000 1.134 182 R CA 2.026 57.606 56.100 -0.866 0.000 0.952 182 R CB 0.002 29.675 30.300 -1.045 0.000 0.850 182 R HN 0.502 nan 8.270 nan 0.000 0.433 183 E N -0.254 119.761 120.200 -0.308 0.000 2.110 183 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 183 E C 1.914 178.381 176.600 -0.223 0.000 0.988 183 E CA 1.675 57.938 56.400 -0.228 0.000 0.804 183 E CB -0.131 29.465 29.700 -0.174 0.000 0.745 183 E HN 0.408 nan 8.360 nan 0.000 0.458 184 V N -0.335 119.412 119.914 -0.279 0.000 2.453 184 V HA -0.164 3.956 4.120 -0.001 0.000 0.247 184 V C 2.232 177.959 176.094 -0.613 0.000 1.048 184 V CA 1.160 63.221 62.300 -0.398 0.000 1.049 184 V CB -0.552 30.996 31.823 -0.458 0.000 0.672 184 V HN 0.135 nan 8.190 nan 0.000 0.457 185 L N 1.242 122.165 121.223 -0.500 0.000 2.046 185 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 185 L C 2.560 179.193 176.870 -0.395 0.000 1.077 185 L CA 2.191 56.765 54.840 -0.444 0.000 0.747 185 L CB -0.899 41.066 42.059 -0.156 0.000 0.896 185 L HN 0.436 nan 8.230 nan 0.000 0.432 186 E N -1.344 118.679 120.200 -0.295 0.000 2.077 186 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 186 E C 2.052 178.554 176.600 -0.164 0.000 0.989 186 E CA 1.514 57.786 56.400 -0.213 0.000 0.800 186 E CB -0.318 29.281 29.700 -0.168 0.000 0.746 186 E HN 0.525 nan 8.360 nan 0.000 0.452 187 F N 0.420 120.211 119.950 -0.266 0.000 2.186 187 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 187 F C 1.911 177.615 175.800 -0.161 0.000 1.090 187 F CA 1.074 58.963 58.000 -0.184 0.000 1.307 187 F CB -0.097 38.810 39.000 -0.156 0.000 1.019 187 F HN 0.002 nan 8.300 nan 0.000 0.489 188 Y N 0.224 120.245 120.300 -0.464 0.000 2.097 188 Y HA -0.222 4.328 4.550 -0.001 0.000 0.282 188 Y C 2.695 178.085 175.900 -0.850 0.000 1.152 188 Y CA 1.462 59.060 58.100 -0.836 0.000 1.136 188 Y CB -1.355 36.229 38.460 -1.460 0.000 0.975 188 Y HN -0.098 nan 8.280 nan 0.000 0.498 189 V N 0.259 119.801 119.914 -0.620 0.000 2.343 189 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 189 V C 2.393 178.307 176.094 -0.300 0.000 1.051 189 V CA 2.141 64.139 62.300 -0.504 0.000 1.036 189 V CB -0.830 30.712 31.823 -0.468 0.000 0.654 189 V HN 0.399 nan 8.190 nan 0.000 0.451 190 Q N -0.036 119.583 119.800 -0.300 0.000 2.124 190 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 190 Q C 2.172 177.970 176.000 -0.337 0.000 0.977 190 Q CA 2.347 57.995 55.803 -0.258 0.000 0.850 190 Q CB -0.222 28.378 28.738 -0.229 0.000 0.901 190 Q HN 0.648 nan 8.270 nan 0.000 0.429 191 T N 1.618 115.857 114.554 -0.524 0.000 2.777 191 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 191 T C 1.754 176.222 174.700 -0.386 0.000 1.040 191 T CA 1.134 62.913 62.100 -0.536 0.000 1.141 191 T CB -0.268 68.176 68.868 -0.707 0.000 0.868 191 T HN 0.258 nan 8.240 nan 0.000 0.444 192 L N 1.419 122.458 121.223 -0.306 0.000 2.046 192 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 192 L C 2.343 179.142 176.870 -0.118 0.000 1.077 192 L CA 1.843 56.577 54.840 -0.177 0.000 0.747 192 L CB -0.458 41.577 42.059 -0.039 0.000 0.896 192 L HN 0.068 nan 8.230 nan 0.000 0.432 193 K N -0.625 119.713 120.400 -0.104 0.000 2.097 193 K HA -0.243 4.077 4.320 -0.001 0.000 0.206 193 K C 2.420 178.979 176.600 -0.068 0.000 1.049 193 K CA 1.529 57.785 56.287 -0.052 0.000 0.933 193 K CB -0.109 32.369 32.500 -0.036 0.000 0.717 193 K HN 0.334 nan 8.250 nan 0.000 0.442 194 R N 0.489 120.922 120.500 -0.112 0.000 2.075 194 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 194 R C 2.210 178.456 176.300 -0.089 0.000 1.126 194 R CA 1.199 57.243 56.100 -0.094 0.000 0.963 194 R CB -0.107 30.126 30.300 -0.112 0.000 0.858 194 R HN 0.175 nan 8.270 nan 0.000 0.435 195 L N -1.034 120.105 121.223 -0.139 0.000 2.127 195 L HA 0.092 4.431 4.340 -0.001 0.000 0.203 195 L C 0.977 177.799 176.870 -0.080 0.000 1.080 195 L CA 0.570 55.333 54.840 -0.128 0.000 0.768 195 L CB 0.128 42.042 42.059 -0.240 0.000 0.924 195 L HN 0.035 nan 8.230 nan 0.000 0.444 196 S N -1.040 114.616 115.700 -0.073 0.000 2.279 196 S HA 0.330 4.800 4.470 -0.001 0.000 0.176 196 S C -2.006 172.588 174.600 -0.010 0.000 1.554 196 S CA -1.133 57.045 58.200 -0.036 0.000 1.242 196 S CB 0.811 63.989 63.200 -0.037 0.000 1.163 196 S HN -0.147 nan 8.310 nan 0.000 0.449 197 P HA -0.066 nan 4.420 nan 0.000 0.220 197 P C 0.757 178.078 177.300 0.034 0.000 1.148 197 P CA 0.941 64.049 63.100 0.013 0.000 0.803 197 P CB 0.043 31.747 31.700 0.008 0.000 0.782 198 D N -1.349 119.070 120.400 0.032 0.000 2.328 198 D HA 0.122 4.762 4.640 -0.001 0.000 0.221 198 D C 0.500 176.836 176.300 0.061 0.000 1.072 198 D CA -0.278 53.747 54.000 0.043 0.000 0.850 198 D CB -0.601 40.217 40.800 0.029 0.000 0.922 198 D HN -0.011 nan 8.370 nan 0.000 0.516 199 A N 0.799 123.659 122.820 0.067 0.000 2.407 199 A HA 0.510 4.830 4.320 -0.001 0.000 0.248 199 A C 0.712 178.388 177.584 0.154 0.000 1.082 199 A CA -0.113 51.976 52.037 0.087 0.000 0.785 199 A CB 0.220 19.253 19.000 0.056 0.000 1.020 199 A HN 0.319 nan 8.150 nan 0.000 0.489 200 T N -0.117 114.545 114.554 0.180 0.000 2.940 200 T HA 0.776 5.126 4.350 -0.001 0.000 0.288 200 T C -0.396 174.417 174.700 0.188 0.000 1.033 200 T CA -0.657 61.595 62.100 0.254 0.000 1.033 200 T CB 1.309 70.371 68.868 0.323 0.000 1.079 200 T HN 1.217 nan 8.240 nan 0.000 0.496 201 W N -0.366 120.938 121.300 0.006 0.000 3.083 201 W HA 0.640 5.299 4.660 -0.001 0.000 0.333 201 W C -2.031 174.436 176.519 -0.087 0.000 1.217 201 W CA -1.153 55.983 57.345 -0.348 0.000 1.170 201 W CB 0.936 30.138 29.460 -0.430 0.000 1.437 201 W HN 0.663 nan 8.180 nan 0.000 0.557 202 T N 1.471 116.030 114.554 0.008 0.000 2.848 202 T HA 0.528 4.877 4.350 -0.001 0.000 0.285 202 T C -0.075 174.797 174.700 0.286 0.000 0.995 202 T CA -0.441 61.725 62.100 0.110 0.000 0.970 202 T CB 1.728 70.696 68.868 0.167 0.000 0.976 202 T HN 0.714 nan 8.240 nan 0.000 0.441 203 G N 1.272 110.304 108.800 0.386 0.000 2.322 203 G HA2 0.612 4.571 3.960 -0.001 0.000 0.309 203 G HA3 0.612 4.571 3.960 -0.001 0.000 0.309 203 G C -0.683 174.351 174.900 0.223 0.000 1.121 203 G CA -0.615 44.757 45.100 0.453 0.000 0.886 203 G HN 0.935 nan 8.290 nan 0.000 0.447 204 A N 1.781 124.707 122.820 0.178 0.000 2.343 204 A HA 0.880 5.200 4.320 -0.001 0.000 0.308 204 A C 0.221 177.859 177.584 0.089 0.000 1.092 204 A CA -0.211 51.881 52.037 0.091 0.000 0.751 204 A CB 1.674 20.693 19.000 0.032 0.000 1.203 204 A HN 1.302 nan 8.150 nan 0.000 0.452 205 G N 1.112 109.947 108.800 0.060 0.000 2.416 205 G HA2 0.566 4.526 3.960 -0.001 0.000 0.329 205 G HA3 0.566 4.526 3.960 -0.001 0.000 0.329 205 G C -0.960 173.977 174.900 0.061 0.000 1.173 205 G CA -0.391 44.748 45.100 0.066 0.000 0.929 205 G HN 0.517 nan 8.290 nan 0.000 0.475 206 I N 1.555 122.182 120.570 0.095 0.000 2.428 206 I HA 0.562 4.732 4.170 -0.001 0.000 0.296 206 I C 1.305 177.452 176.117 0.050 0.000 0.985 206 I CA 1.285 62.623 61.300 0.062 0.000 1.260 206 I CB 1.317 39.345 38.000 0.046 0.000 1.389 206 I HN 1.022 nan 8.210 nan 0.000 0.484 207 G N 5.850 114.639 108.800 -0.019 0.000 2.629 207 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.313 207 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.313 207 G C 1.365 176.169 174.900 -0.159 0.000 1.217 207 G CA 0.623 45.676 45.100 -0.078 0.000 0.994 207 G HN 0.594 nan 8.290 nan 0.000 0.549 208 R N 0.179 120.493 120.500 -0.310 0.000 2.152 208 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 208 R C 2.096 178.126 176.300 -0.450 0.000 1.117 208 R CA 1.501 57.360 56.100 -0.400 0.000 0.981 208 R CB -0.332 29.677 30.300 -0.484 0.000 0.870 208 R HN 0.716 nan 8.270 nan 0.000 0.451 209 H N -0.570 118.449 119.070 -0.084 0.000 2.547 209 H HA -0.009 4.547 4.556 -0.000 0.000 0.266 209 H C 1.546 176.793 175.328 -0.135 0.000 0.988 209 H CA 0.251 56.220 56.048 -0.133 0.000 1.147 209 H CB 0.221 29.913 29.762 -0.117 0.000 1.365 209 H HN 0.380 nan 8.280 nan 0.000 0.589 210 Q N 1.203 120.972 119.800 -0.052 0.000 2.030 210 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 210 Q C 1.989 177.951 176.000 -0.063 0.000 0.986 210 Q CA 1.187 56.967 55.803 -0.039 0.000 0.843 210 Q CB 0.067 28.783 28.738 -0.037 0.000 0.904 210 Q HN 0.409 nan 8.270 nan 0.000 0.420 211 L N 0.350 121.523 121.223 -0.083 0.000 2.156 211 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 211 L C 1.362 178.142 176.870 -0.150 0.000 1.095 211 L CA 0.350 55.141 54.840 -0.082 0.000 0.770 211 L CB -0.386 41.640 42.059 -0.055 0.000 0.914 211 L HN 0.219 nan 8.230 nan 0.000 0.439 215 R N -0.530 119.873 120.500 -0.162 0.000 2.073 215 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 215 R C 1.821 178.003 176.300 -0.197 0.000 1.134 215 R CA 1.954 57.872 56.100 -0.303 0.000 0.952 215 R CB -0.269 29.976 30.300 -0.092 0.000 0.850 215 R HN 0.684 nan 8.270 nan 0.000 0.433 216 W N 0.782 122.010 121.300 -0.120 0.000 2.388 216 W HA -0.010 4.649 4.660 -0.000 0.000 0.294 216 W C 2.402 178.949 176.519 0.046 0.000 1.212 216 W CA 0.424 57.753 57.345 -0.026 0.000 1.271 216 W CB -1.111 28.380 29.460 0.052 0.000 1.126 216 W HN 0.042 nan 8.180 nan 0.000 0.535 217 S N 0.772 116.641 115.700 0.280 0.000 2.356 217 S HA -0.158 4.312 4.470 -0.001 0.000 0.223 217 S C 2.031 176.574 174.600 -0.095 0.000 1.032 217 S CA 1.305 59.599 58.200 0.156 0.000 1.005 217 S CB -0.751 62.466 63.200 0.028 0.000 0.867 217 S HN 0.153 nan 8.310 nan 0.000 0.449 218 L N 1.250 122.374 121.223 -0.166 0.000 2.042 218 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 218 L C 2.612 179.398 176.870 -0.140 0.000 1.076 218 L CA 1.374 56.087 54.840 -0.212 0.000 0.749 218 L CB -0.518 41.346 42.059 -0.325 0.000 0.893 218 L HN 0.353 nan 8.230 nan 0.000 0.432 219 E N -0.097 120.015 120.200 -0.147 0.000 2.072 219 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 219 E C 2.050 178.694 176.600 0.074 0.000 0.985 219 E CA 1.021 57.427 56.400 0.011 0.000 0.801 219 E CB -0.043 29.686 29.700 0.047 0.000 0.750 219 E HN 0.464 nan 8.360 nan 0.000 0.452 220 L N -0.588 120.720 121.223 0.141 0.000 2.591 220 L HA 0.182 4.521 4.340 -0.001 0.000 0.228 220 L C 1.174 178.208 176.870 0.273 0.000 1.133 220 L CA 0.295 55.285 54.840 0.250 0.000 0.880 220 L CB 0.292 42.589 42.059 0.398 0.000 1.033 220 L HN 0.295 nan 8.230 nan 0.000 0.450 221 G N -0.177 108.649 108.800 0.042 0.000 2.132 221 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.234 221 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.234 221 G C 0.428 175.009 174.900 -0.532 0.000 0.989 221 G CA -0.162 44.864 45.100 -0.123 0.000 0.676 221 G HN 0.499 nan 8.290 nan 0.000 0.522 222 G N -1.363 106.859 108.800 -0.963 0.000 2.568 222 G HA2 0.658 4.618 3.960 -0.001 0.000 0.293 222 G HA3 0.658 4.618 3.960 -0.001 0.000 0.293 222 G C -0.342 173.800 174.900 -1.264 0.000 1.347 222 G CA -0.649 43.243 45.100 -2.012 0.000 1.039 222 G HN 0.353 nan 8.290 nan 0.000 0.523 223 H N -2.142 116.534 119.070 -0.658 0.000 2.651 223 H HA 0.460 5.016 4.556 -0.001 0.000 0.353 223 H C -0.561 174.671 175.328 -0.159 0.000 1.178 223 H CA -0.408 55.472 56.048 -0.280 0.000 1.224 223 H CB 1.701 31.368 29.762 -0.158 0.000 1.702 223 H HN 0.428 nan 8.280 nan 0.000 0.550 224 C N 0.894 120.221 119.300 0.045 0.000 2.397 224 C HA 0.583 5.043 4.460 -0.001 0.000 0.343 224 C C 0.543 175.562 174.990 0.049 0.000 1.188 224 C CA -0.664 58.373 59.018 0.031 0.000 1.992 224 C CB 1.376 29.122 27.740 0.010 0.000 2.358 224 C HN 0.742 nan 8.230 nan 0.000 0.518 225 R N 0.839 121.365 120.500 0.044 0.000 2.621 225 R HA 0.675 5.015 4.340 -0.001 0.000 0.284 225 R C -0.812 175.505 176.300 0.028 0.000 0.998 225 R CA 0.095 56.218 56.100 0.039 0.000 0.895 225 R CB 2.010 32.329 30.300 0.031 0.000 1.195 225 R HN 0.875 nan 8.270 nan 0.000 0.450 226 T N 1.243 115.815 114.554 0.030 0.000 2.654 226 T HA 0.868 5.218 4.350 -0.001 0.000 0.289 226 T C -1.021 173.699 174.700 0.033 0.000 1.062 226 T CA 0.144 62.258 62.100 0.023 0.000 1.041 226 T CB 1.606 70.484 68.868 0.018 0.000 1.417 226 T HN 1.006 nan 8.240 nan 0.000 0.510 227 G N -0.069 108.747 108.800 0.026 0.000 2.357 227 G HA2 0.074 4.033 3.960 -0.001 0.000 0.643 227 G HA3 0.074 4.033 3.960 -0.001 0.000 0.643 227 G C 0.196 175.107 174.900 0.018 0.000 1.358 227 G CA -0.291 44.828 45.100 0.033 0.000 0.986 227 G HN 0.830 nan 8.290 nan 0.000 0.620 228 L N 0.099 121.331 121.223 0.016 0.000 2.275 228 L HA 0.070 4.410 4.340 -0.001 0.000 0.215 228 L C 2.642 179.507 176.870 -0.008 0.000 1.119 228 L CA 1.702 56.542 54.840 0.000 0.000 0.790 228 L CB -0.125 41.934 42.059 -0.002 0.000 0.919 228 L HN 0.865 nan 8.230 nan 0.000 0.443 229 E N 0.518 120.719 120.200 0.001 0.000 2.110 229 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 229 E C 1.194 177.780 176.600 -0.024 0.000 0.988 229 E CA 1.666 58.053 56.400 -0.023 0.000 0.804 229 E CB 0.191 29.897 29.700 0.009 0.000 0.745 229 E HN 0.467 nan 8.360 nan 0.000 0.458 230 D N -0.442 119.954 120.400 -0.008 0.000 2.338 230 D HA 0.050 4.690 4.640 -0.001 0.000 0.208 230 D C 0.006 176.295 176.300 -0.018 0.000 0.997 230 D CA 0.446 54.440 54.000 -0.010 0.000 0.880 230 D CB 0.240 41.041 40.800 0.002 0.000 0.980 230 D HN 0.079 nan 8.370 nan 0.000 0.509 231 N N -0.465 118.223 118.700 -0.019 0.000 2.521 231 N HA 0.065 4.804 4.740 -0.001 0.000 0.269 231 N C -0.095 175.401 175.510 -0.024 0.000 1.079 231 N CA -0.437 52.597 53.050 -0.028 0.000 0.980 231 N CB 1.820 40.285 38.487 -0.036 0.000 1.667 231 N HN -0.220 nan 8.380 nan 0.000 0.498 232 V N 0.127 120.025 119.914 -0.027 0.000 3.621 232 V HA 0.538 4.658 4.120 -0.001 0.000 0.285 232 V C 0.399 176.480 176.094 -0.022 0.000 1.346 232 V CA 0.271 62.558 62.300 -0.022 0.000 1.104 232 V CB -0.462 31.349 31.823 -0.021 0.000 0.913 232 V HN 0.468 nan 8.190 nan 0.000 0.432 233 R N 0.027 120.509 120.500 -0.029 0.000 2.393 233 R HA 0.511 4.850 4.340 -0.001 0.000 0.310 233 R C 0.498 176.781 176.300 -0.029 0.000 0.968 233 R CA -0.652 55.431 56.100 -0.029 0.000 0.867 233 R CB 2.170 32.448 30.300 -0.036 0.000 1.124 233 R HN 0.201 nan 8.270 nan 0.000 0.450 234 L N 2.031 123.240 121.223 -0.023 0.000 2.109 234 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 234 L C 0.040 176.896 176.870 -0.025 0.000 1.086 234 L CA 2.032 56.860 54.840 -0.020 0.000 0.760 234 L CB -0.071 41.980 42.059 -0.014 0.000 0.910 234 L HN 0.811 nan 8.230 nan 0.000 0.437 235 D N -5.128 115.256 120.400 -0.027 0.000 2.946 235 D HA 0.302 4.942 4.640 -0.001 0.000 0.337 235 D C 0.700 176.981 176.300 -0.032 0.000 1.332 235 D CA 0.016 53.998 54.000 -0.030 0.000 0.935 235 D CB 0.394 41.181 40.800 -0.022 0.000 1.440 235 D HN -0.295 nan 8.370 nan 0.000 0.540 236 K N -1.447 118.934 120.400 -0.031 0.000 2.283 236 K HA 0.123 4.443 4.320 -0.001 0.000 0.202 236 K C 1.604 178.191 176.600 -0.023 0.000 1.048 236 K CA 1.911 58.180 56.287 -0.030 0.000 0.948 236 K CB -1.756 30.728 32.500 -0.027 0.000 0.742 236 K HN 0.634 nan 8.250 nan 0.000 0.458 237 N N -0.104 118.584 118.700 -0.019 0.000 2.171 237 N HA 0.191 4.931 4.740 -0.001 0.000 0.212 237 N C 0.478 175.980 175.510 -0.014 0.000 1.184 237 N CA 0.524 53.565 53.050 -0.015 0.000 0.888 237 N CB 0.863 39.343 38.487 -0.012 0.000 1.038 237 N HN 0.328 nan 8.380 nan 0.000 0.517 238 T N 0.732 115.277 114.554 -0.016 0.000 2.928 238 T HA 0.514 4.864 4.350 -0.001 0.000 0.296 238 T C -0.403 174.287 174.700 -0.016 0.000 1.000 238 T CA -0.370 61.721 62.100 -0.014 0.000 0.989 238 T CB 1.709 70.570 68.868 -0.012 0.000 1.005 238 T HN 0.262 nan 8.240 nan 0.000 0.442 239 L N 2.249 123.463 121.223 -0.015 0.000 2.439 239 L HA 0.535 4.875 4.340 -0.001 0.000 0.269 239 L C 1.010 177.872 176.870 -0.013 0.000 1.179 239 L CA -0.738 54.093 54.840 -0.015 0.000 0.828 239 L CB 0.419 42.470 42.059 -0.013 0.000 1.106 239 L HN 0.767 nan 8.230 nan 0.000 0.467 240 A N 4.680 127.492 122.820 -0.013 0.000 2.454 240 A HA 0.277 4.597 4.320 -0.001 0.000 0.260 240 A C -1.465 176.115 177.584 -0.007 0.000 1.106 240 A CA -1.044 50.987 52.037 -0.010 0.000 0.780 240 A CB -0.098 18.896 19.000 -0.009 0.000 1.044 240 A HN 0.616 nan 8.150 nan 0.000 0.498 241 P HA -0.013 nan 4.420 nan 0.000 0.233 241 P C 0.182 177.480 177.300 -0.003 0.000 1.167 241 P CA 1.331 64.429 63.100 -0.005 0.000 0.770 241 P CB 0.048 31.746 31.700 -0.004 0.000 0.837 242 S N -2.837 112.863 115.700 -0.001 0.000 2.636 242 S HA 0.273 4.742 4.470 -0.001 0.000 0.266 242 S C 0.516 175.120 174.600 0.007 0.000 1.147 242 S CA -0.847 57.355 58.200 0.003 0.000 0.815 242 S CB 0.147 63.350 63.200 0.005 0.000 1.119 242 S HN -0.255 nan 8.310 nan 0.000 0.470 243 N N 0.588 119.296 118.700 0.013 0.000 2.244 243 N HA -0.018 4.721 4.740 -0.001 0.000 0.183 243 N C 1.945 177.469 175.510 0.023 0.000 1.016 243 N CA 1.435 54.498 53.050 0.021 0.000 0.866 243 N CB -0.683 37.822 38.487 0.031 0.000 0.980 243 N HN 0.770 nan 8.380 nan 0.000 0.430 244 A N 1.169 124.003 122.820 0.023 0.000 1.933 244 A HA -0.012 4.308 4.320 -0.001 0.000 0.218 244 A C 2.374 179.966 177.584 0.012 0.000 1.175 244 A CA 1.767 53.817 52.037 0.021 0.000 0.628 244 A CB -0.627 18.385 19.000 0.021 0.000 0.814 244 A HN 0.307 nan 8.150 nan 0.000 0.444 245 A N -0.332 122.493 122.820 0.008 0.000 1.933 245 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 245 A C 2.134 179.720 177.584 0.004 0.000 1.175 245 A CA 1.471 53.510 52.037 0.004 0.000 0.628 245 A CB -0.521 18.480 19.000 0.001 0.000 0.814 245 A HN 0.481 nan 8.150 nan 0.000 0.444 246 L N -0.734 120.493 121.223 0.006 0.000 2.109 246 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 246 L C 2.439 179.315 176.870 0.010 0.000 1.086 246 L CA 0.675 55.518 54.840 0.006 0.000 0.760 246 L CB -0.448 41.614 42.059 0.006 0.000 0.910 246 L HN 0.224 nan 8.230 nan 0.000 0.437 247 V N -0.166 119.757 119.914 0.015 0.000 2.407 247 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 247 V C 2.614 178.714 176.094 0.010 0.000 1.055 247 V CA 1.614 63.924 62.300 0.016 0.000 1.049 247 V CB -0.628 31.207 31.823 0.021 0.000 0.662 247 V HN 0.401 nan 8.190 nan 0.000 0.455 248 R N -0.410 120.094 120.500 0.006 0.000 2.096 248 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 248 R C 2.451 178.755 176.300 0.008 0.000 1.127 248 R CA 1.634 57.736 56.100 0.003 0.000 0.968 248 R CB -0.310 29.990 30.300 0.001 0.000 0.861 248 R HN 0.621 nan 8.270 nan 0.000 0.440 249 Q N -0.093 119.712 119.800 0.008 0.000 2.061 249 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 249 Q C 2.199 178.212 176.000 0.022 0.000 0.984 249 Q CA 1.671 57.481 55.803 0.012 0.000 0.846 249 Q CB -0.048 28.694 28.738 0.006 0.000 0.902 249 Q HN 0.188 nan 8.270 nan 0.000 0.421 250 V N 0.782 120.708 119.914 0.020 0.000 2.358 250 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 250 V C 2.251 178.365 176.094 0.033 0.000 1.047 250 V CA 1.667 63.983 62.300 0.026 0.000 1.035 250 V CB -0.939 30.895 31.823 0.019 0.000 0.658 250 V HN 0.381 nan 8.190 nan 0.000 0.452 251 A N -0.286 122.547 122.820 0.022 0.000 1.933 251 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 251 A C 2.169 179.769 177.584 0.026 0.000 1.175 251 A CA 1.951 53.999 52.037 0.018 0.000 0.628 251 A CB -0.445 18.557 19.000 0.002 0.000 0.814 251 A HN 0.629 nan 8.150 nan 0.000 0.444 252 E N -0.287 119.930 120.200 0.027 0.000 2.106 252 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 252 E C 1.911 178.544 176.600 0.054 0.000 0.984 252 E CA 1.000 57.417 56.400 0.028 0.000 0.806 252 E CB -0.243 29.469 29.700 0.020 0.000 0.750 252 E HN 0.634 nan 8.360 nan 0.000 0.458 253 L N 0.317 121.594 121.223 0.090 0.000 2.093 253 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 253 L C 2.565 179.578 176.870 0.238 0.000 1.085 253 L CA 0.618 55.572 54.840 0.191 0.000 0.755 253 L CB -0.401 41.778 42.059 0.201 0.000 0.904 253 L HN 0.323 nan 8.230 nan 0.000 0.435 254 C N -0.207 119.175 119.300 0.136 0.000 2.398 254 C HA -0.222 4.238 4.460 -0.001 0.000 0.276 254 C C 2.781 177.832 174.990 0.101 0.000 1.222 254 C CA 1.213 60.299 59.018 0.113 0.000 1.746 254 C CB -0.761 27.014 27.740 0.058 0.000 2.039 254 C HN 0.551 nan 8.230 nan 0.000 0.470 255 E N 0.666 120.902 120.200 0.061 0.000 2.077 255 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 255 E C 2.016 178.620 176.600 0.007 0.000 0.989 255 E CA 1.203 57.620 56.400 0.028 0.000 0.800 255 E CB -0.133 29.573 29.700 0.011 0.000 0.746 255 E HN 0.653 nan 8.360 nan 0.000 0.452 256 E N -0.671 119.522 120.200 -0.011 0.000 2.110 256 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 256 E C 1.087 177.531 176.600 -0.261 0.000 0.988 256 E CA 1.030 57.341 56.400 -0.148 0.000 0.804 256 E CB -0.049 29.528 29.700 -0.205 0.000 0.745 256 E HN 0.404 nan 8.360 nan 0.000 0.458 257 Y N -0.219 120.092 120.300 0.018 0.000 2.532 257 Y HA 0.244 4.794 4.550 -0.001 0.000 0.283 257 Y C 1.131 177.039 175.900 0.013 0.000 1.181 257 Y CA 0.190 58.303 58.100 0.022 0.000 1.256 257 Y CB 0.780 39.258 38.460 0.030 0.000 1.112 257 Y HN 0.021 nan 8.280 nan 0.000 0.521 258 G N 1.611 110.461 108.800 0.083 0.000 2.338 258 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.296 258 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.296 258 G C -0.017 174.919 174.900 0.060 0.000 1.040 258 G CA -0.085 45.048 45.100 0.055 0.000 1.004 258 G HN 0.392 nan 8.290 nan 0.000 0.509 259 R N 0.219 120.758 120.500 0.066 0.000 2.538 259 R HA 0.432 4.772 4.340 -0.001 0.000 0.292 259 R C -2.651 173.670 176.300 0.034 0.000 1.008 259 R CA -1.861 54.266 56.100 0.044 0.000 0.896 259 R CB 2.862 33.184 30.300 0.038 0.000 1.187 259 R HN 0.141 nan 8.270 nan 0.000 0.440 260 P HA 0.070 nan 4.420 nan 0.000 0.279 260 P C -0.125 177.184 177.300 0.015 0.000 1.239 260 P CA -0.364 62.745 63.100 0.015 0.000 0.789 260 P CB 1.015 32.720 31.700 0.009 0.000 0.933 261 V N 3.100 123.018 119.914 0.006 0.000 2.458 261 V HA 0.095 4.215 4.120 -0.001 0.000 0.287 261 V C 1.263 177.351 176.094 -0.009 0.000 1.009 261 V CA 0.037 62.337 62.300 -0.000 0.000 1.091 261 V CB -0.517 31.298 31.823 -0.014 0.000 0.960 261 V HN 0.727 nan 8.190 nan 0.000 0.476 262 A N 5.180 127.998 122.820 -0.002 0.000 2.498 262 A HA 0.463 4.782 4.320 -0.001 0.000 0.239 262 A C 0.934 178.501 177.584 -0.028 0.000 1.068 262 A CA 0.266 52.295 52.037 -0.012 0.000 0.766 262 A CB 0.046 19.036 19.000 -0.017 0.000 1.003 262 A HN 1.020 nan 8.150 nan 0.000 0.497 263 T N -0.495 114.043 114.554 -0.027 0.000 2.754 263 T HA 0.493 4.842 4.350 -0.001 0.000 0.286 263 T C 1.431 176.130 174.700 -0.002 0.000 0.997 263 T CA -0.021 62.061 62.100 -0.031 0.000 0.982 263 T CB 0.888 69.742 68.868 -0.024 0.000 1.027 263 T HN 1.229 nan 8.240 nan 0.000 0.529 264 A N 0.707 123.552 122.820 0.040 0.000 1.902 264 A HA 0.156 4.476 4.320 -0.001 0.000 0.217 264 A C 2.658 180.266 177.584 0.040 0.000 1.181 264 A CA 1.931 54.025 52.037 0.095 0.000 0.623 264 A CB -1.600 17.527 19.000 0.212 0.000 0.818 264 A HN 1.226 nan 8.150 nan 0.000 0.443 265 A N -0.873 121.964 122.820 0.027 0.000 1.898 265 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 265 A C 2.136 179.715 177.584 -0.007 0.000 1.181 265 A CA 1.635 53.677 52.037 0.009 0.000 0.620 265 A CB -0.545 18.461 19.000 0.009 0.000 0.819 265 A HN 0.650 nan 8.150 nan 0.000 0.442 266 Q N -0.706 119.088 119.800 -0.011 0.000 2.079 266 Q HA -0.076 4.264 4.340 -0.001 0.000 0.200 266 Q C 2.445 178.419 176.000 -0.044 0.000 0.974 266 Q CA 1.270 57.060 55.803 -0.021 0.000 0.840 266 Q CB -0.376 28.353 28.738 -0.015 0.000 0.898 266 Q HN 0.680 nan 8.270 nan 0.000 0.430 267 A N 1.345 124.132 122.820 -0.053 0.000 1.908 267 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 267 A C 1.998 179.519 177.584 -0.106 0.000 1.181 267 A CA 1.403 53.379 52.037 -0.102 0.000 0.627 267 A CB -0.406 18.545 19.000 -0.081 0.000 0.818 267 A HN 0.216 nan 8.150 nan 0.000 0.445 268 R N -0.912 119.550 120.500 -0.062 0.000 2.092 268 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 268 R C 2.360 178.627 176.300 -0.054 0.000 1.119 268 R CA 1.359 57.425 56.100 -0.057 0.000 0.970 268 R CB -0.334 29.947 30.300 -0.032 0.000 0.864 268 R HN 0.624 nan 8.270 nan 0.000 0.440 269 E N 1.040 121.214 120.200 -0.043 0.000 2.047 269 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 269 E C 1.060 177.637 176.600 -0.039 0.000 0.987 269 E CA 0.678 57.059 56.400 -0.032 0.000 0.799 269 E CB -0.242 29.446 29.700 -0.020 0.000 0.752 269 E HN 0.245 nan 8.360 nan 0.000 0.449 273 L N 1.456 122.656 121.223 -0.037 0.000 2.375 273 L HA 0.735 5.075 4.340 -0.001 0.000 0.268 273 L C 1.296 178.151 176.870 -0.026 0.000 1.058 273 L CA -0.707 54.112 54.840 -0.034 0.000 0.803 273 L CB 0.705 42.737 42.059 -0.044 0.000 1.212 273 L HN 0.415 nan 8.230 nan 0.000 0.451 274 G N 0.000 108.787 108.800 -0.022 0.000 5.446 274 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 274 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 274 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925