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 1y1s_1_E DATA FIRST_RESID 5004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 5004 S HA 0.000 nan 4.470 nan 0.000 0.327 5004 S C 0.000 174.526 174.600 -0.124 0.000 1.055 5004 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 5004 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 5005 D N 1.586 121.903 120.400 -0.139 0.000 2.327 5005 D HA 0.230 4.870 4.640 0.000 0.000 0.205 5005 D C 0.658 176.787 176.300 -0.285 0.000 0.989 5005 D CA 1.112 55.008 54.000 -0.173 0.000 0.873 5005 D CB 1.018 41.746 40.800 -0.120 0.000 0.955 5005 D HN 0.489 nan 8.370 nan 0.000 0.515 5006 V N -2.635 117.113 119.914 -0.276 0.000 3.103 5006 V HA 0.420 4.540 4.120 0.000 0.000 0.318 5006 V C 0.730 176.618 176.094 -0.343 0.000 1.114 5006 V CA -0.804 61.284 62.300 -0.355 0.000 1.020 5006 V CB 1.191 32.914 31.823 -0.167 0.000 1.085 5006 V HN -0.240 nan 8.190 nan 0.000 0.446 5007 F N -0.035 119.849 119.950 -0.108 0.000 2.416 5007 F HA 0.197 4.724 4.527 0.000 0.000 0.296 5007 F C 2.025 177.616 175.800 -0.348 0.000 1.099 5007 F CA 1.761 59.615 58.000 -0.244 0.000 1.427 5007 F CB -0.576 38.227 39.000 -0.328 0.000 1.079 5007 F HN 0.700 nan 8.300 nan 0.000 0.536 5008 H N -1.590 117.559 119.070 0.132 0.000 2.501 5008 H HA 0.226 4.782 4.556 0.000 0.000 0.281 5008 H C 2.040 177.418 175.328 0.084 0.000 0.988 5008 H CA 0.379 56.510 56.048 0.137 0.000 1.232 5008 H CB -0.163 29.719 29.762 0.200 0.000 1.455 5008 H HN -0.027 nan 8.280 nan 0.000 0.501 5009 L N 0.083 121.356 121.223 0.083 0.000 2.191 5009 L HA 0.017 4.357 4.340 0.000 0.000 0.212 5009 L C 1.124 178.000 176.870 0.011 0.000 1.103 5009 L CA 0.961 55.837 54.840 0.060 0.000 0.769 5009 L CB -0.467 41.574 42.059 -0.031 0.000 0.908 5009 L HN 0.602 nan 8.230 nan 0.000 0.438 5010 G N 0.867 109.578 108.800 -0.149 0.000 2.256 5010 G HA2 -0.255 3.705 3.960 0.000 0.000 0.272 5010 G HA3 -0.255 3.705 3.960 0.000 0.000 0.272 5010 G C -0.197 174.665 174.900 -0.064 0.000 1.076 5010 G CA 0.068 45.017 45.100 -0.252 0.000 0.882 5010 G HN 0.237 nan 8.290 nan 0.000 0.497 5011 L N -0.654 120.538 121.223 -0.053 0.000 2.283 5011 L HA 0.923 5.263 4.340 0.000 0.000 0.259 5011 L C 0.710 177.550 176.870 -0.051 0.000 1.027 5011 L CA -0.599 54.224 54.840 -0.029 0.000 0.828 5011 L CB 2.394 44.447 42.059 -0.010 0.000 1.380 5011 L HN 0.393 nan 8.230 nan 0.000 0.425 5012 T N -3.965 110.566 114.554 -0.039 0.000 2.916 5012 T HA 0.378 4.729 4.350 0.000 0.000 0.292 5012 T C 0.336 175.014 174.700 -0.037 0.000 1.055 5012 T CA -0.940 61.133 62.100 -0.045 0.000 1.009 5012 T CB 2.056 70.901 68.868 -0.037 0.000 1.118 5012 T HN 0.517 nan 8.240 nan 0.000 0.497 5013 K N 0.592 120.969 120.400 -0.038 0.000 2.209 5013 K HA -0.096 4.225 4.320 0.000 0.000 0.204 5013 K C 2.072 178.656 176.600 -0.027 0.000 1.048 5013 K CA 1.168 57.437 56.287 -0.031 0.000 0.940 5013 K CB -0.225 32.257 32.500 -0.031 0.000 0.729 5013 K HN 0.645 nan 8.250 nan 0.000 0.451 5014 N N 1.027 119.711 118.700 -0.027 0.000 2.166 5014 N HA -0.166 4.574 4.740 0.000 0.000 0.186 5014 N C 0.981 176.477 175.510 -0.023 0.000 1.019 5014 N CA 1.046 54.082 53.050 -0.024 0.000 0.856 5014 N CB 0.132 38.605 38.487 -0.023 0.000 0.993 5014 N HN 0.111 nan 8.380 nan 0.000 0.426 5015 D N 0.529 120.914 120.400 -0.024 0.000 2.218 5015 D HA -0.104 4.536 4.640 0.000 0.000 0.204 5015 D C 1.643 177.931 176.300 -0.020 0.000 0.976 5015 D CA 0.618 54.604 54.000 -0.024 0.000 0.853 5015 D CB -0.069 40.717 40.800 -0.022 0.000 0.939 5015 D HN 0.260 nan 8.370 nan 0.000 0.481 5016 L N 0.617 121.828 121.223 -0.019 0.000 2.418 5016 L HA 0.019 4.359 4.340 0.000 0.000 0.218 5016 L C 0.402 177.261 176.870 -0.019 0.000 1.125 5016 L CA 0.436 55.266 54.840 -0.018 0.000 0.835 5016 L CB -0.597 41.449 42.059 -0.022 0.000 0.953 5016 L HN 0.101 nan 8.230 nan 0.000 0.454 5017 Q N -0.369 119.419 119.800 -0.020 0.000 2.417 5017 Q HA -0.290 4.051 4.340 0.000 0.000 0.350 5017 Q C 0.996 176.984 176.000 -0.019 0.000 1.364 5017 Q CA 0.426 56.218 55.803 -0.019 0.000 1.024 5017 Q CB -2.618 26.110 28.738 -0.016 0.000 1.235 5017 Q HN 0.505 nan 8.270 nan 0.000 0.388 5018 G N -1.634 107.153 108.800 -0.022 0.000 2.176 5018 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 5018 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 5018 G C 0.403 175.284 174.900 -0.031 0.000 0.979 5018 G CA 0.090 45.175 45.100 -0.024 0.000 0.641 5018 G HN 1.483 nan 8.290 nan 0.000 0.530 5019 A N -0.398 122.401 122.820 -0.035 0.000 2.520 5019 A HA 0.585 4.906 4.320 0.000 0.000 0.235 5019 A C 1.067 178.610 177.584 -0.070 0.000 1.065 5019 A CA 1.540 53.549 52.037 -0.048 0.000 0.764 5019 A CB 0.235 19.208 19.000 -0.044 0.000 1.002 5019 A HN 0.598 nan 8.150 nan 0.000 0.502 5020 Q N 0.218 119.964 119.800 -0.091 0.000 2.171 5020 Q HA 0.303 4.643 4.340 0.000 0.000 0.250 5020 Q C -0.421 175.457 176.000 -0.202 0.000 0.791 5020 Q CA -0.046 55.684 55.803 -0.122 0.000 0.950 5020 Q CB 0.775 29.462 28.738 -0.084 0.000 1.151 5020 Q HN 0.712 nan 8.270 nan 0.000 0.480 5021 L N 0.903 122.016 121.223 -0.183 0.000 2.362 5021 L HA 0.835 5.176 4.340 0.000 0.000 0.275 5021 L C -1.685 175.058 176.870 -0.212 0.000 0.998 5021 L CA -0.653 54.050 54.840 -0.228 0.000 0.820 5021 L CB 1.571 43.549 42.059 -0.135 0.000 1.270 5021 L HN -0.063 nan 8.230 nan 0.000 0.415 5022 A N 5.930 128.576 122.820 -0.290 0.000 2.371 5022 A HA 0.697 5.017 4.320 0.000 0.000 0.311 5022 A C -0.901 176.655 177.584 -0.046 0.000 1.068 5022 A CA -0.605 51.343 52.037 -0.148 0.000 0.744 5022 A CB 1.135 20.047 19.000 -0.145 0.000 1.239 5022 A HN 0.695 nan 8.150 nan 0.000 0.435 5023 I N 2.196 122.769 120.570 0.005 0.000 2.396 5023 I HA 0.399 4.569 4.170 0.000 0.000 0.292 5023 I C -0.213 175.946 176.117 0.070 0.000 0.999 5023 I CA -0.624 60.696 61.300 0.033 0.000 1.310 5023 I CB 1.764 39.773 38.000 0.015 0.000 1.404 5023 I HN 0.467 nan 8.210 nan 0.000 0.496 5024 V N 5.027 124.995 119.914 0.090 0.000 2.327 5024 V HA 0.497 4.617 4.120 0.000 0.000 0.272 5024 V C -2.606 173.532 176.094 0.074 0.000 1.019 5024 V CA -1.705 60.657 62.300 0.103 0.000 0.814 5024 V CB 0.566 32.478 31.823 0.148 0.000 1.040 5024 V HN 0.491 nan 8.190 nan 0.000 0.440 5025 P HA 0.385 nan 4.420 nan 0.000 0.278 5025 P C 0.802 178.131 177.300 0.050 0.000 1.266 5025 P CA 0.218 63.342 63.100 0.041 0.000 0.807 5025 P CB 2.199 33.912 31.700 0.021 0.000 1.094 5026 G N -0.281 108.540 108.800 0.035 0.000 2.439 5026 G HA2 -0.065 3.895 3.960 0.000 0.000 0.212 5026 G HA3 -0.065 3.895 3.960 0.000 0.000 0.212 5026 G C 0.272 175.187 174.900 0.025 0.000 1.199 5026 G CA 0.399 45.520 45.100 0.034 0.000 0.807 5026 G HN 0.508 nan 8.290 nan 0.000 0.537 5027 D N 1.043 121.449 120.400 0.010 0.000 2.382 5027 D HA 0.207 4.847 4.640 0.000 0.000 0.259 5027 D C -1.294 175.008 176.300 0.005 0.000 1.224 5027 D CA -2.000 51.999 54.000 -0.001 0.000 0.894 5027 D CB 1.655 42.449 40.800 -0.010 0.000 1.127 5027 D HN -0.041 nan 8.370 nan 0.000 0.487 5028 P HA -0.139 nan 4.420 nan 0.000 0.217 5028 P C 0.786 178.092 177.300 0.009 0.000 1.148 5028 P CA 1.018 64.135 63.100 0.027 0.000 0.828 5028 P CB 0.273 31.987 31.700 0.023 0.000 0.783 5029 E N -1.013 119.180 120.200 -0.012 0.000 2.347 5029 E HA -0.132 4.218 4.350 0.000 0.000 0.196 5029 E C 1.989 178.548 176.600 -0.069 0.000 1.008 5029 E CA 0.443 56.824 56.400 -0.032 0.000 0.852 5029 E CB -0.197 29.487 29.700 -0.027 0.000 0.783 5029 E HN 0.252 nan 8.360 nan 0.000 0.505 5030 R N 0.870 121.334 120.500 -0.059 0.000 2.299 5030 R HA -0.012 4.328 4.340 0.000 0.000 0.197 5030 R C 1.897 178.124 176.300 -0.122 0.000 0.971 5030 R CA 0.115 56.167 56.100 -0.079 0.000 1.030 5030 R CB 0.235 30.508 30.300 -0.044 0.000 0.932 5030 R HN -0.052 nan 8.270 nan 0.000 0.477 5031 V N 1.049 120.885 119.914 -0.130 0.000 2.261 5031 V HA -0.255 3.865 4.120 0.000 0.000 0.246 5031 V C 2.259 178.075 176.094 -0.463 0.000 1.047 5031 V CA 2.284 64.476 62.300 -0.180 0.000 1.015 5031 V CB -0.545 31.244 31.823 -0.058 0.000 0.642 5031 V HN 0.485 nan 8.190 nan 0.000 0.446 5032 E N 0.483 120.246 120.200 -0.729 0.000 2.118 5032 E HA -0.275 4.075 4.350 0.000 0.000 0.195 5032 E C 2.183 178.380 176.600 -0.672 0.000 0.992 5032 E CA 1.545 57.203 56.400 -1.238 0.000 0.804 5032 E CB -0.109 29.003 29.700 -0.979 0.000 0.741 5032 E HN 0.604 nan 8.360 nan 0.000 0.458 5033 K N 0.175 120.347 120.400 -0.380 0.000 2.097 5033 K HA -0.120 4.200 4.320 0.000 0.000 0.206 5033 K C 2.225 178.708 176.600 -0.195 0.000 1.049 5033 K CA 1.509 57.656 56.287 -0.234 0.000 0.933 5033 K CB -0.133 32.277 32.500 -0.150 0.000 0.717 5033 K HN 0.268 nan 8.250 nan 0.000 0.442 5034 I N 1.038 121.495 120.570 -0.189 0.000 2.202 5034 I HA -0.237 3.933 4.170 0.000 0.000 0.242 5034 I C 2.539 178.581 176.117 -0.125 0.000 1.091 5034 I CA 0.994 62.219 61.300 -0.124 0.000 1.368 5034 I CB -0.378 37.569 38.000 -0.089 0.000 1.058 5034 I HN 0.128 nan 8.210 nan 0.000 0.410 5035 A N 0.818 123.524 122.820 -0.190 0.000 1.933 5035 A HA -0.153 4.167 4.320 0.000 0.000 0.218 5035 A C 2.513 180.039 177.584 -0.097 0.000 1.175 5035 A CA 1.687 53.654 52.037 -0.116 0.000 0.628 5035 A CB -0.792 18.127 19.000 -0.135 0.000 0.814 5035 A HN 0.433 nan 8.150 nan 0.000 0.444 5036 A N -0.270 122.443 122.820 -0.179 0.000 2.076 5036 A HA -0.024 4.296 4.320 0.000 0.000 0.220 5036 A C 1.828 179.376 177.584 -0.059 0.000 1.160 5036 A CA 1.382 53.353 52.037 -0.110 0.000 0.653 5036 A CB -0.553 18.363 19.000 -0.140 0.000 0.801 5036 A HN 0.511 nan 8.150 nan 0.000 0.455 5037 L N -1.416 119.770 121.223 -0.061 0.000 2.591 5037 L HA 0.215 4.555 4.340 0.000 0.000 0.228 5037 L C 0.660 177.515 176.870 -0.026 0.000 1.133 5037 L CA -0.155 54.658 54.840 -0.044 0.000 0.880 5037 L CB -0.430 41.597 42.059 -0.052 0.000 1.033 5037 L HN 0.396 nan 8.230 nan 0.000 0.450 5038 M N -1.361 118.231 119.600 -0.013 0.000 2.796 5038 M HA 0.361 4.841 4.480 0.000 0.000 0.303 5038 M C -0.809 175.502 176.300 0.019 0.000 1.240 5038 M CA -0.925 54.377 55.300 0.003 0.000 0.831 5038 M CB 1.688 34.295 32.600 0.010 0.000 1.750 5038 M HN -0.180 nan 8.290 nan 0.000 0.484 5039 D N 1.124 121.536 120.400 0.020 0.000 2.339 5039 D HA 0.140 4.781 4.640 0.000 0.000 0.245 5039 D C -0.258 176.067 176.300 0.042 0.000 1.115 5039 D CA 0.101 54.116 54.000 0.025 0.000 0.917 5039 D CB 0.506 41.314 40.800 0.014 0.000 1.192 5039 D HN 0.431 nan 8.370 nan 0.000 0.428 5040 K N -0.416 120.009 120.400 0.042 0.000 3.264 5040 K HA -0.161 4.159 4.320 0.000 0.000 0.267 5040 K C -2.161 174.486 176.600 0.080 0.000 0.886 5040 K CA 0.147 56.463 56.287 0.048 0.000 0.665 5040 K CB -1.408 31.109 32.500 0.029 0.000 1.447 5040 K HN 0.413 nan 8.250 nan 0.000 0.464 5041 P HA 0.152 nan 4.420 nan 0.000 0.271 5041 P C -0.377 177.071 177.300 0.246 0.000 1.218 5041 P CA -0.118 63.128 63.100 0.243 0.000 0.780 5041 P CB 1.583 33.458 31.700 0.292 0.000 0.901 5042 V N 2.111 122.123 119.914 0.164 0.000 2.969 5042 V HA 0.344 4.464 4.120 0.000 0.000 0.304 5042 V C -0.607 174.977 176.094 -0.850 0.000 1.192 5042 V CA -1.080 61.069 62.300 -0.252 0.000 0.962 5042 V CB 2.421 34.148 31.823 -0.160 0.000 1.045 5042 V HN 0.570 nan 8.190 nan 0.000 0.428 5043 K N 4.461 123.957 120.400 -1.507 0.000 2.382 5043 K HA 0.338 4.658 4.320 0.000 0.000 0.275 5043 K C -0.240 175.916 176.600 -0.740 0.000 1.009 5043 K CA 0.372 55.600 56.287 -1.765 0.000 0.970 5043 K CB 1.177 32.983 32.500 -1.157 0.000 0.934 5043 K HN 0.551 nan 8.250 nan 0.000 0.479 5044 L N 2.628 123.545 121.223 -0.510 0.000 2.488 5044 L HA 0.555 4.895 4.340 0.000 0.000 0.186 5044 L C -0.053 176.757 176.870 -0.100 0.000 1.124 5044 L CA 1.485 56.202 54.840 -0.204 0.000 0.838 5044 L CB -0.344 41.666 42.059 -0.083 0.000 1.107 5044 L HN 0.878 nan 8.230 nan 0.000 0.494 5045 A N -1.945 120.858 122.820 -0.028 0.000 2.601 5045 A HA 0.680 5.000 4.320 0.000 0.000 0.291 5045 A C -1.217 176.415 177.584 0.081 0.000 1.075 5045 A CA -0.154 51.919 52.037 0.060 0.000 0.671 5045 A CB 1.195 20.324 19.000 0.215 0.000 1.277 5045 A HN -0.109 nan 8.150 nan 0.000 0.417 5046 S N 0.190 115.854 115.700 -0.060 0.000 2.775 5046 S HA 0.655 5.125 4.470 0.000 0.000 0.277 5046 S C -1.728 172.656 174.600 -0.360 0.000 1.156 5046 S CA -0.295 57.861 58.200 -0.074 0.000 1.081 5046 S CB 0.079 63.249 63.200 -0.049 0.000 1.054 5046 S HN 0.778 nan 8.310 nan 0.000 0.482 5047 H N 3.200 122.354 119.070 0.140 0.000 2.759 5047 H HA 0.699 5.256 4.556 0.000 0.000 0.354 5047 H C 0.456 175.838 175.328 0.089 0.000 1.074 5047 H CA -0.649 55.479 56.048 0.134 0.000 1.226 5047 H CB 0.951 30.827 29.762 0.190 0.000 1.648 5047 H HN 0.521 nan 8.280 nan 0.000 0.529 5048 R N 0.893 121.444 120.500 0.086 0.000 3.794 5048 R HA -0.209 4.132 4.340 0.000 0.000 0.485 5048 R C 0.714 176.886 176.300 -0.212 0.000 0.241 5048 R CA 1.402 57.446 56.100 -0.094 0.000 1.522 5048 R CB -0.989 29.201 30.300 -0.184 0.000 0.988 5048 R HN 0.989 nan 8.270 nan 0.000 0.570 5049 E N 2.047 121.949 120.200 -0.497 0.000 2.359 5049 E HA 0.082 4.432 4.350 0.000 0.000 0.187 5049 E C -0.077 176.322 176.600 -0.334 0.000 1.081 5049 E CA 0.354 56.517 56.400 -0.396 0.000 0.929 5049 E CB -0.355 29.115 29.700 -0.383 0.000 1.086 5049 E HN 0.384 nan 8.360 nan 0.000 0.462 5050 F N 1.241 121.245 119.950 0.090 0.000 2.293 5050 F HA 0.278 4.805 4.527 0.000 0.000 0.370 5050 F C 0.074 175.951 175.800 0.128 0.000 1.090 5050 F CA -0.868 57.198 58.000 0.110 0.000 1.133 5050 F CB 1.506 40.588 39.000 0.135 0.000 1.360 5050 F HN -0.267 nan 8.300 nan 0.000 0.489 5051 T N 1.915 116.634 114.554 0.275 0.000 2.772 5051 T HA 0.341 4.691 4.350 0.000 0.000 0.288 5051 T C -0.148 174.720 174.700 0.279 0.000 0.994 5051 T CA -0.711 61.532 62.100 0.239 0.000 0.951 5051 T CB 0.997 69.981 68.868 0.193 0.000 0.933 5051 T HN 0.530 nan 8.240 nan 0.000 0.447 5052 S N 2.510 118.373 115.700 0.272 0.000 2.593 5052 S HA 0.832 5.302 4.470 0.000 0.000 0.297 5052 S C -1.394 173.394 174.600 0.314 0.000 1.112 5052 S CA -0.887 57.470 58.200 0.263 0.000 1.043 5052 S CB 1.398 64.699 63.200 0.167 0.000 1.054 5052 S HN 0.682 nan 8.310 nan 0.000 0.516 5053 W N 0.383 121.706 121.300 0.038 0.000 3.167 5053 W HA 0.622 5.282 4.660 0.000 0.000 0.324 5053 W C -0.212 176.315 176.519 0.013 0.000 1.230 5053 W CA -0.668 56.691 57.345 0.024 0.000 1.184 5053 W CB 2.044 31.515 29.460 0.019 0.000 1.414 5053 W HN 0.805 nan 8.180 nan 0.000 0.551 5054 R N 1.727 122.346 120.500 0.200 0.000 2.740 5054 R HA 0.925 5.266 4.340 0.000 0.000 0.282 5054 R C -0.789 175.599 176.300 0.147 0.000 0.969 5054 R CA -0.412 55.762 56.100 0.122 0.000 0.918 5054 R CB 1.845 32.168 30.300 0.039 0.000 1.175 5054 R HN 0.629 nan 8.270 nan 0.000 0.464 5055 A N 2.147 125.029 122.820 0.104 0.000 2.535 5055 A HA 0.544 4.865 4.320 0.000 0.000 0.296 5055 A C -1.565 176.047 177.584 0.046 0.000 1.248 5055 A CA -0.666 51.426 52.037 0.092 0.000 0.686 5055 A CB 1.770 20.832 19.000 0.103 0.000 1.315 5055 A HN 0.714 nan 8.150 nan 0.000 0.460 5056 E N -1.037 119.184 120.200 0.035 0.000 2.369 5056 E HA 0.674 5.024 4.350 0.000 0.000 0.270 5056 E C -2.306 174.300 176.600 0.009 0.000 0.909 5056 E CA -0.615 55.795 56.400 0.016 0.000 0.775 5056 E CB 2.132 31.840 29.700 0.013 0.000 1.270 5056 E HN 0.467 nan 8.360 nan 0.000 0.445 5057 L N 3.025 124.248 121.223 -0.000 0.000 2.562 5057 L HA 0.276 4.616 4.340 0.000 0.000 0.266 5057 L C -1.356 175.508 176.870 -0.008 0.000 0.949 5057 L CA -0.023 54.814 54.840 -0.005 0.000 0.879 5057 L CB 1.728 43.781 42.059 -0.010 0.000 1.278 5057 L HN 0.679 nan 8.230 nan 0.000 0.404 5058 D N 3.617 124.013 120.400 -0.008 0.000 2.882 5058 D HA -0.188 4.452 4.640 0.000 0.000 0.229 5058 D C 1.094 177.389 176.300 -0.008 0.000 1.167 5058 D CA 1.837 55.832 54.000 -0.009 0.000 0.759 5058 D CB -1.118 39.675 40.800 -0.012 0.000 1.088 5058 D HN 1.262 nan 8.370 nan 0.000 0.425 5059 G N -0.736 108.060 108.800 -0.006 0.000 2.176 5059 G HA2 -0.336 3.624 3.960 0.000 0.000 0.252 5059 G HA3 -0.336 3.624 3.960 0.000 0.000 0.252 5059 G C -0.006 174.890 174.900 -0.008 0.000 1.024 5059 G CA 0.562 45.659 45.100 -0.005 0.000 0.755 5059 G HN 0.349 nan 8.290 nan 0.000 0.507 5060 K N -0.020 120.375 120.400 -0.009 0.000 2.376 5060 K HA 0.707 5.027 4.320 0.000 0.000 0.257 5060 K C 0.324 176.917 176.600 -0.012 0.000 0.939 5060 K CA -0.076 56.203 56.287 -0.014 0.000 0.809 5060 K CB 2.112 34.601 32.500 -0.018 0.000 1.121 5060 K HN 0.604 nan 8.250 nan 0.000 0.425 5061 A N 2.522 125.334 122.820 -0.013 0.000 2.425 5061 A HA 0.454 4.774 4.320 0.000 0.000 0.249 5061 A C -0.128 177.446 177.584 -0.016 0.000 1.084 5061 A CA -0.287 51.745 52.037 -0.009 0.000 0.781 5061 A CB 0.402 19.396 19.000 -0.010 0.000 1.019 5061 A HN 0.401 nan 8.150 nan 0.000 0.490 5062 V N 3.592 123.503 119.914 -0.004 0.000 2.823 5062 V HA 0.425 4.546 4.120 0.000 0.000 0.312 5062 V C -0.490 175.611 176.094 0.012 0.000 1.072 5062 V CA -0.669 61.624 62.300 -0.011 0.000 0.937 5062 V CB 1.868 33.686 31.823 -0.008 0.000 1.013 5062 V HN 0.758 nan 8.190 nan 0.000 0.430 5063 I N 3.347 123.915 120.570 -0.002 0.000 2.493 5063 I HA 0.562 4.732 4.170 0.000 0.000 0.298 5063 I C -0.460 175.687 176.117 0.050 0.000 0.998 5063 I CA -0.620 60.700 61.300 0.032 0.000 1.137 5063 I CB 2.067 40.072 38.000 0.008 0.000 1.310 5063 I HN 0.269 nan 8.210 nan 0.000 0.445 5064 V N 5.063 125.040 119.914 0.105 0.000 2.409 5064 V HA 0.371 4.492 4.120 0.000 0.000 0.290 5064 V C -0.554 175.627 176.094 0.144 0.000 1.017 5064 V CA -0.480 61.881 62.300 0.101 0.000 0.841 5064 V CB 1.996 33.867 31.823 0.080 0.000 1.003 5064 V HN 0.873 nan 8.190 nan 0.000 0.426 5065 C N 4.748 124.126 119.300 0.131 0.000 2.547 5065 C HA 0.780 5.240 4.460 0.000 0.000 0.313 5065 C C 0.612 175.699 174.990 0.161 0.000 1.191 5065 C CA -0.366 58.749 59.018 0.162 0.000 1.474 5065 C CB 1.592 29.419 27.740 0.146 0.000 2.081 5065 C HN 1.005 nan 8.230 nan 0.000 0.476 5066 S N 2.609 118.424 115.700 0.192 0.000 2.586 5066 S HA 0.423 4.893 4.470 0.000 0.000 0.274 5066 S C 0.770 175.531 174.600 0.269 0.000 1.281 5066 S CA 0.275 58.579 58.200 0.174 0.000 1.035 5066 S CB 1.384 64.663 63.200 0.132 0.000 0.962 5066 S HN 0.992 nan 8.310 nan 0.000 0.512 5067 T N -1.373 113.305 114.554 0.206 0.000 3.001 5067 T HA 0.529 4.880 4.350 0.000 0.000 0.251 5067 T C 1.146 175.965 174.700 0.199 0.000 1.040 5067 T CA 0.321 62.577 62.100 0.260 0.000 0.985 5067 T CB -0.862 68.089 68.868 0.138 0.000 1.011 5067 T HN 1.946 nan 8.240 nan 0.000 0.509 5068 G N 1.561 110.408 108.800 0.078 0.000 2.828 5068 G HA2 -0.115 3.845 3.960 0.000 0.000 0.463 5068 G HA3 -0.115 3.845 3.960 0.000 0.000 0.463 5068 G C -0.589 174.315 174.900 0.006 0.000 1.394 5068 G CA -0.514 44.578 45.100 -0.014 0.000 0.862 5068 G HN 0.637 nan 8.290 nan 0.000 0.540 5069 I N 1.974 122.533 120.570 -0.018 0.000 2.474 5069 I HA 0.516 4.687 4.170 0.000 0.000 0.287 5069 I C 1.172 177.289 176.117 0.001 0.000 1.048 5069 I CA 0.890 62.186 61.300 -0.007 0.000 1.383 5069 I CB 0.684 38.672 38.000 -0.021 0.000 1.412 5069 I HN 2.067 nan 8.210 nan 0.000 0.531 5070 G N 3.878 112.684 108.800 0.010 0.000 2.712 5070 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 5070 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 5070 G C 0.596 175.501 174.900 0.008 0.000 1.321 5070 G CA -0.444 44.661 45.100 0.008 0.000 0.813 5070 G HN 0.982 nan 8.290 nan 0.000 0.599 5071 G N 0.688 109.488 108.800 0.000 0.000 2.440 5071 G HA2 0.044 4.004 3.960 0.000 0.000 0.218 5071 G HA3 0.044 4.004 3.960 0.000 0.000 0.218 5071 G C 0.161 175.060 174.900 -0.003 0.000 1.154 5071 G CA 2.114 47.210 45.100 -0.006 0.000 0.767 5071 G HN 0.704 nan 8.290 nan 0.000 0.552 5072 P HA -0.135 nan 4.420 nan 0.000 0.213 5072 P C 2.334 179.653 177.300 0.032 0.000 1.170 5072 P CA 1.970 65.064 63.100 -0.011 0.000 0.902 5072 P CB -0.188 31.500 31.700 -0.021 0.000 0.789 5073 S N -1.607 114.126 115.700 0.056 0.000 2.359 5073 S HA -0.180 4.290 4.470 0.000 0.000 0.224 5073 S C 1.936 176.674 174.600 0.230 0.000 1.035 5073 S CA 2.249 60.541 58.200 0.154 0.000 1.018 5073 S CB -1.421 61.822 63.200 0.071 0.000 0.876 5073 S HN 0.169 nan 8.310 nan 0.000 0.448 5074 T N 1.566 116.187 114.554 0.112 0.000 2.746 5074 T HA -0.107 4.244 4.350 0.000 0.000 0.267 5074 T C 2.157 176.834 174.700 -0.038 0.000 1.039 5074 T CA 1.656 63.785 62.100 0.049 0.000 1.142 5074 T CB -0.619 68.246 68.868 -0.004 0.000 0.866 5074 T HN 0.712 nan 8.240 nan 0.000 0.444 5075 S N 0.918 116.602 115.700 -0.027 0.000 2.442 5075 S HA 0.022 4.492 4.470 0.000 0.000 0.236 5075 S C 1.982 176.568 174.600 -0.023 0.000 1.007 5075 S CA 0.593 58.774 58.200 -0.032 0.000 0.965 5075 S CB -0.674 62.591 63.200 0.109 0.000 0.773 5075 S HN 0.516 nan 8.310 nan 0.000 0.504 5076 I N 1.313 121.851 120.570 -0.053 0.000 2.480 5076 I HA 0.056 4.227 4.170 0.000 0.000 0.251 5076 I C 2.976 178.925 176.117 -0.280 0.000 1.124 5076 I CA 0.788 62.007 61.300 -0.136 0.000 1.444 5076 I CB -0.507 37.364 38.000 -0.215 0.000 1.098 5076 I HN 0.414 nan 8.210 nan 0.000 0.428 5077 A N 0.589 123.186 122.820 -0.371 0.000 1.873 5077 A HA -0.139 4.181 4.320 0.000 0.000 0.215 5077 A C 2.387 179.877 177.584 -0.156 0.000 1.186 5077 A CA 1.609 53.423 52.037 -0.372 0.000 0.616 5077 A CB -0.926 17.947 19.000 -0.212 0.000 0.823 5077 A HN 0.203 nan 8.150 nan 0.000 0.442 5078 V N 0.281 120.083 119.914 -0.185 0.000 2.343 5078 V HA -0.248 3.873 4.120 0.000 0.000 0.247 5078 V C 2.633 178.612 176.094 -0.192 0.000 1.051 5078 V CA 2.486 64.588 62.300 -0.330 0.000 1.036 5078 V CB -0.752 30.719 31.823 -0.586 0.000 0.654 5078 V HN 0.776 nan 8.190 nan 0.000 0.451 5079 E N 0.967 121.094 120.200 -0.122 0.000 2.051 5079 E HA -0.244 4.106 4.350 0.000 0.000 0.192 5079 E C 2.074 178.683 176.600 0.015 0.000 0.991 5079 E CA 1.978 58.366 56.400 -0.020 0.000 0.799 5079 E CB -0.324 29.407 29.700 0.052 0.000 0.748 5079 E HN 0.669 nan 8.360 nan 0.000 0.449 5080 E N -0.598 119.596 120.200 -0.011 0.000 2.150 5080 E HA -0.122 4.228 4.350 0.000 0.000 0.193 5080 E C 1.876 178.483 176.600 0.012 0.000 0.985 5080 E CA 0.573 56.964 56.400 -0.015 0.000 0.814 5080 E CB -0.034 29.636 29.700 -0.051 0.000 0.752 5080 E HN 0.186 nan 8.360 nan 0.000 0.466 5081 L N 0.597 121.859 121.223 0.064 0.000 2.056 5081 L HA -0.100 4.240 4.340 0.000 0.000 0.207 5081 L C 2.241 179.207 176.870 0.160 0.000 1.078 5081 L CA 1.694 56.616 54.840 0.136 0.000 0.749 5081 L CB -0.883 41.374 42.059 0.331 0.000 0.901 5081 L HN 0.052 nan 8.230 nan 0.000 0.433 5082 A N -1.674 121.284 122.820 0.231 0.000 2.015 5082 A HA -0.189 4.131 4.320 0.000 0.000 0.219 5082 A C 2.151 179.786 177.584 0.084 0.000 1.163 5082 A CA 1.078 53.236 52.037 0.202 0.000 0.646 5082 A CB -0.348 18.769 19.000 0.195 0.000 0.806 5082 A HN 0.543 nan 8.150 nan 0.000 0.448 5083 Q N -0.600 119.229 119.800 0.048 0.000 2.230 5083 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 5083 Q C 1.498 177.495 176.000 -0.006 0.000 0.963 5083 Q CA 0.943 56.752 55.803 0.010 0.000 0.866 5083 Q CB -0.174 28.552 28.738 -0.020 0.000 0.931 5083 Q HN 0.674 nan 8.270 nan 0.000 0.452 5084 L N -1.228 119.993 121.223 -0.004 0.000 2.591 5084 L HA 0.150 4.491 4.340 0.000 0.000 0.228 5084 L C 1.161 178.022 176.870 -0.015 0.000 1.133 5084 L CA 0.545 55.374 54.840 -0.017 0.000 0.880 5084 L CB 0.285 42.331 42.059 -0.021 0.000 1.033 5084 L HN 0.378 nan 8.230 nan 0.000 0.450 5085 G N -0.449 108.349 108.800 -0.004 0.000 2.205 5085 G HA2 -0.169 3.791 3.960 0.000 0.000 0.180 5085 G HA3 -0.169 3.791 3.960 0.000 0.000 0.180 5085 G C 0.169 175.043 174.900 -0.043 0.000 1.004 5085 G CA -0.741 44.349 45.100 -0.017 0.000 0.670 5085 G HN 0.040 nan 8.290 nan 0.000 0.496 5086 I N 1.491 122.023 120.570 -0.064 0.000 2.533 5086 I HA 0.326 4.496 4.170 0.000 0.000 0.284 5086 I C 1.373 177.377 176.117 -0.188 0.000 1.109 5086 I CA 0.105 61.272 61.300 -0.222 0.000 1.412 5086 I CB 1.111 38.867 38.000 -0.406 0.000 1.396 5086 I HN 0.096 nan 8.210 nan 0.000 0.543 5087 R N 3.078 123.446 120.500 -0.221 0.000 2.287 5087 R HA 0.176 4.516 4.340 0.000 0.000 0.197 5087 R C 0.087 176.343 176.300 -0.072 0.000 0.900 5087 R CA 0.369 56.434 56.100 -0.057 0.000 1.052 5087 R CB 0.183 30.468 30.300 -0.024 0.000 1.117 5087 R HN 0.489 nan 8.270 nan 0.000 0.568 5088 T N 1.797 116.181 114.554 -0.284 0.000 2.807 5088 T HA 0.583 4.934 4.350 0.000 0.000 0.279 5088 T C -0.947 173.506 174.700 -0.411 0.000 0.993 5088 T CA -0.252 61.744 62.100 -0.175 0.000 0.970 5088 T CB 1.038 69.844 68.868 -0.104 0.000 0.950 5088 T HN -0.172 nan 8.240 nan 0.000 0.441 5089 F N 2.707 122.649 119.950 -0.013 0.000 2.493 5089 F HA 0.566 5.093 4.527 0.000 0.000 0.329 5089 F C -0.274 175.518 175.800 -0.013 0.000 1.126 5089 F CA -1.115 56.876 58.000 -0.015 0.000 0.937 5089 F CB 1.309 40.294 39.000 -0.024 0.000 1.146 5089 F HN 0.203 nan 8.300 nan 0.000 0.442 5090 L N 4.183 125.484 121.223 0.131 0.000 2.319 5090 L HA 0.562 4.903 4.340 0.000 0.000 0.281 5090 L C -0.187 176.730 176.870 0.078 0.000 1.005 5090 L CA -0.810 54.077 54.840 0.078 0.000 0.828 5090 L CB 1.903 43.979 42.059 0.028 0.000 1.227 5090 L HN 0.623 nan 8.230 nan 0.000 0.415 5091 R N 4.428 124.969 120.500 0.067 0.000 2.349 5091 R HA 0.591 4.931 4.340 0.000 0.000 0.299 5091 R C -1.118 175.202 176.300 0.033 0.000 1.027 5091 R CA -0.473 55.658 56.100 0.052 0.000 0.958 5091 R CB 1.611 31.936 30.300 0.041 0.000 1.047 5091 R HN 0.525 nan 8.270 nan 0.000 0.468 5092 I N 3.904 124.492 120.570 0.029 0.000 2.436 5092 I HA 0.665 4.835 4.170 0.000 0.000 0.289 5092 I C -0.847 175.282 176.117 0.019 0.000 1.010 5092 I CA -0.157 61.155 61.300 0.020 0.000 1.098 5092 I CB 1.268 39.276 38.000 0.013 0.000 1.266 5092 I HN 0.963 nan 8.210 nan 0.000 0.434 5093 G N 4.666 113.477 108.800 0.018 0.000 2.687 5093 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 5093 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 5093 G C -0.918 173.994 174.900 0.020 0.000 1.420 5093 G CA -0.340 44.771 45.100 0.019 0.000 0.796 5093 G HN 0.640 nan 8.290 nan 0.000 0.485 5094 T N -2.535 112.033 114.554 0.023 0.000 2.918 5094 T HA 0.750 5.100 4.350 0.000 0.000 0.283 5094 T C -0.058 174.660 174.700 0.030 0.000 1.001 5094 T CA -0.268 61.848 62.100 0.026 0.000 1.041 5094 T CB 1.960 70.846 68.868 0.029 0.000 1.028 5094 T HN 1.063 nan 8.240 nan 0.000 0.511 5095 T N -0.674 113.896 114.554 0.028 0.000 2.775 5095 T HA 0.593 4.944 4.350 0.000 0.000 0.320 5095 T C -0.985 173.725 174.700 0.018 0.000 1.597 5095 T CA -0.369 61.746 62.100 0.025 0.000 1.022 5095 T CB 1.182 70.058 68.868 0.013 0.000 1.485 5095 T HN 1.192 nan 8.240 nan 0.000 0.494 5096 G N 1.465 110.274 108.800 0.016 0.000 2.502 5096 G HA2 0.669 4.629 3.960 0.000 0.000 0.311 5096 G HA3 0.669 4.629 3.960 0.000 0.000 0.311 5096 G C -0.020 174.876 174.900 -0.007 0.000 1.270 5096 G CA -0.076 45.029 45.100 0.008 0.000 0.948 5096 G HN 0.969 nan 8.290 nan 0.000 0.487 5097 A N 2.341 125.139 122.820 -0.037 0.000 2.407 5097 A HA 0.513 4.833 4.320 0.000 0.000 0.248 5097 A C 1.189 178.719 177.584 -0.090 0.000 1.082 5097 A CA -0.327 51.657 52.037 -0.089 0.000 0.785 5097 A CB 0.209 19.142 19.000 -0.112 0.000 1.020 5097 A HN 1.292 nan 8.150 nan 0.000 0.489 5098 I N -2.012 118.473 120.570 -0.141 0.000 4.082 5098 I HA 0.225 4.395 4.170 0.000 0.000 0.337 5098 I C -0.177 175.867 176.117 -0.122 0.000 1.352 5098 I CA -0.268 60.967 61.300 -0.109 0.000 1.097 5098 I CB 0.169 38.075 38.000 -0.156 0.000 1.048 5098 I HN 0.335 nan 8.210 nan 0.000 0.393 5099 Q N 3.185 122.854 119.800 -0.218 0.000 2.257 5099 Q HA 0.347 4.687 4.340 0.000 0.000 0.255 5099 Q C -1.722 174.106 176.000 -0.287 0.000 0.920 5099 Q CA -2.187 53.417 55.803 -0.331 0.000 0.927 5099 Q CB 1.689 29.976 28.738 -0.752 0.000 1.229 5099 Q HN 0.106 nan 8.270 nan 0.000 0.433 5100 P HA -0.163 nan 4.420 nan 0.000 0.222 5100 P C 0.390 177.697 177.300 0.012 0.000 1.147 5100 P CA 1.465 64.561 63.100 -0.007 0.000 0.790 5100 P CB 0.176 31.920 31.700 0.074 0.000 0.780 5101 H N -2.137 116.900 119.070 -0.055 0.000 2.563 5101 H HA 0.330 4.886 4.556 0.000 0.000 0.264 5101 H C 0.960 176.244 175.328 -0.072 0.000 0.957 5101 H CA -0.419 55.601 56.048 -0.046 0.000 1.173 5101 H CB -0.637 29.101 29.762 -0.040 0.000 1.420 5101 H HN 0.045 nan 8.280 nan 0.000 0.551 5102 I N 3.256 123.584 120.570 -0.403 0.000 2.297 5102 I HA 0.110 4.280 4.170 0.000 0.000 0.291 5102 I C -0.447 175.614 176.117 -0.094 0.000 1.033 5102 I CA -0.612 60.503 61.300 -0.307 0.000 1.253 5102 I CB 0.536 38.247 38.000 -0.480 0.000 1.396 5102 I HN 0.323 nan 8.210 nan 0.000 0.476 5103 N N 5.479 124.192 118.700 0.022 0.000 2.482 5103 N HA 0.335 5.075 4.740 0.000 0.000 0.279 5103 N C -0.365 175.152 175.510 0.013 0.000 1.182 5103 N CA -0.658 52.401 53.050 0.015 0.000 0.969 5103 N CB 1.577 40.083 38.487 0.031 0.000 1.201 5103 N HN 0.138 nan 8.380 nan 0.000 0.523 5104 V N 0.626 120.541 119.914 0.001 0.000 2.599 5104 V HA 0.231 4.351 4.120 0.000 0.000 0.300 5104 V C 1.507 177.593 176.094 -0.013 0.000 1.034 5104 V CA 1.637 63.935 62.300 -0.004 0.000 1.115 5104 V CB 0.097 31.918 31.823 -0.004 0.000 0.934 5104 V HN 1.064 nan 8.190 nan 0.000 0.485 5105 G N 4.099 112.887 108.800 -0.020 0.000 2.258 5105 G HA2 -0.206 3.754 3.960 0.000 0.000 0.233 5105 G HA3 -0.206 3.754 3.960 0.000 0.000 0.233 5105 G C -0.051 174.822 174.900 -0.045 0.000 1.006 5105 G CA 0.106 45.175 45.100 -0.052 0.000 0.620 5105 G HN 0.722 nan 8.290 nan 0.000 0.511 5106 D N 0.042 120.439 120.400 -0.004 0.000 2.378 5106 D HA 0.448 5.088 4.640 0.000 0.000 0.238 5106 D C 0.371 176.685 176.300 0.023 0.000 1.180 5106 D CA 0.347 54.358 54.000 0.018 0.000 0.895 5106 D CB 1.505 42.376 40.800 0.118 0.000 1.192 5106 D HN 0.223 nan 8.370 nan 0.000 0.438 5107 V N 2.344 122.262 119.914 0.007 0.000 2.384 5107 V HA 0.260 4.380 4.120 0.000 0.000 0.287 5107 V C -0.650 175.464 176.094 0.034 0.000 1.020 5107 V CA -0.748 61.561 62.300 0.014 0.000 0.850 5107 V CB 1.166 32.989 31.823 0.000 0.000 0.987 5107 V HN 0.293 nan 8.190 nan 0.000 0.436 5108 L N 6.351 127.604 121.223 0.050 0.000 2.272 5108 L HA 0.546 4.886 4.340 0.000 0.000 0.289 5108 L C -0.085 176.806 176.870 0.034 0.000 1.032 5108 L CA -0.044 54.833 54.840 0.062 0.000 0.810 5108 L CB 1.735 43.822 42.059 0.047 0.000 1.205 5108 L HN 0.372 nan 8.230 nan 0.000 0.422 5109 V N 2.241 122.177 119.914 0.035 0.000 2.398 5109 V HA 0.451 4.571 4.120 0.000 0.000 0.286 5109 V C 0.250 176.357 176.094 0.022 0.000 1.026 5109 V CA -0.615 61.697 62.300 0.020 0.000 0.868 5109 V CB 1.659 33.489 31.823 0.012 0.000 0.982 5109 V HN 0.755 nan 8.190 nan 0.000 0.443 5110 T N 3.399 117.961 114.554 0.014 0.000 2.743 5110 T HA 0.225 4.576 4.350 0.000 0.000 0.293 5110 T C 1.289 176.000 174.700 0.018 0.000 0.945 5110 T CA 0.165 62.270 62.100 0.010 0.000 1.030 5110 T CB 1.223 70.091 68.868 -0.000 0.000 0.912 5110 T HN 0.971 nan 8.240 nan 0.000 0.483 5111 T N 0.758 115.325 114.554 0.022 0.000 2.937 5111 T HA 0.487 4.837 4.350 0.000 0.000 0.260 5111 T C 0.726 175.442 174.700 0.027 0.000 1.051 5111 T CA 0.248 62.369 62.100 0.036 0.000 1.141 5111 T CB 0.188 69.082 68.868 0.044 0.000 0.879 5111 T HN 0.740 nan 8.240 nan 0.000 0.459 5112 A N 0.101 122.926 122.820 0.009 0.000 2.608 5112 A HA 0.675 4.995 4.320 0.000 0.000 0.292 5112 A C -0.931 176.641 177.584 -0.020 0.000 1.066 5112 A CA -0.851 51.187 52.037 0.001 0.000 0.676 5112 A CB 1.342 20.342 19.000 -0.000 0.000 1.277 5112 A HN 0.235 nan 8.150 nan 0.000 0.413 5113 S N -0.316 115.370 115.700 -0.024 0.000 2.568 5113 S HA 0.633 5.103 4.470 0.000 0.000 0.302 5113 S C -0.298 174.256 174.600 -0.077 0.000 1.082 5113 S CA -0.616 57.549 58.200 -0.058 0.000 1.009 5113 S CB 1.716 64.888 63.200 -0.047 0.000 1.069 5113 S HN 0.875 nan 8.310 nan 0.000 0.500 5114 V N 2.760 122.579 119.914 -0.157 0.000 2.508 5114 V HA 0.197 4.317 4.120 0.000 0.000 0.281 5114 V C 0.570 176.588 176.094 -0.128 0.000 1.041 5114 V CA -0.158 62.016 62.300 -0.210 0.000 1.016 5114 V CB 0.036 31.549 31.823 -0.517 0.000 0.984 5114 V HN 0.698 nan 8.190 nan 0.000 0.478 5115 R N 4.893 125.367 120.500 -0.044 0.000 2.893 5115 R HA 0.215 4.555 4.340 0.000 0.000 0.243 5115 R C -0.555 175.775 176.300 0.050 0.000 1.481 5115 R CA -0.434 55.676 56.100 0.016 0.000 1.250 5115 R CB -0.017 30.318 30.300 0.058 0.000 1.213 5115 R HN 0.454 nan 8.270 nan 0.000 0.609 5116 L N 2.599 123.848 121.223 0.043 0.000 2.978 5116 L HA 0.124 4.464 4.340 0.000 0.000 0.239 5116 L C 0.193 177.132 176.870 0.115 0.000 1.293 5116 L CA 0.188 55.110 54.840 0.137 0.000 1.085 5116 L CB -0.753 41.400 42.059 0.156 0.000 1.432 5116 L HN 0.499 nan 8.230 nan 0.000 0.512 5117 D N -2.743 117.711 120.400 0.090 0.000 2.727 5117 D HA 0.531 5.172 4.640 0.000 0.000 0.264 5117 D C 0.765 177.121 176.300 0.093 0.000 1.101 5117 D CA -0.111 53.934 54.000 0.074 0.000 1.122 5117 D CB 1.372 42.198 40.800 0.044 0.000 1.390 5117 D HN -0.098 nan 8.370 nan 0.000 0.606 5118 G N -1.394 107.451 108.800 0.076 0.000 2.659 5118 G HA2 0.294 4.254 3.960 0.000 0.000 0.197 5118 G HA3 0.294 4.254 3.960 0.000 0.000 0.197 5118 G C 1.233 176.197 174.900 0.106 0.000 1.099 5118 G CA 0.657 45.820 45.100 0.105 0.000 0.759 5118 G HN 0.628 nan 8.290 nan 0.000 0.715 5119 A N 1.932 124.751 122.820 -0.002 0.000 1.933 5119 A HA -0.043 4.277 4.320 0.000 0.000 0.218 5119 A C 2.683 180.386 177.584 0.199 0.000 1.175 5119 A CA 2.659 54.656 52.037 -0.067 0.000 0.628 5119 A CB -0.779 18.198 19.000 -0.037 0.000 0.814 5119 A HN 0.835 nan 8.150 nan 0.000 0.444 5120 S N 0.275 116.084 115.700 0.182 0.000 2.400 5120 S HA -0.143 4.327 4.470 0.000 0.000 0.232 5120 S C 1.780 176.533 174.600 0.253 0.000 1.025 5120 S CA 1.536 59.870 58.200 0.224 0.000 0.993 5120 S CB -0.815 62.455 63.200 0.116 0.000 0.808 5120 S HN 0.465 nan 8.310 nan 0.000 0.478 5121 L N 0.894 122.247 121.223 0.217 0.000 2.191 5121 L HA -0.068 4.272 4.340 0.000 0.000 0.212 5121 L C 2.480 179.427 176.870 0.128 0.000 1.103 5121 L CA 1.322 56.259 54.840 0.162 0.000 0.769 5121 L CB -0.827 41.321 42.059 0.149 0.000 0.908 5121 L HN 0.489 nan 8.230 nan 0.000 0.438 5122 H N -1.561 117.491 119.070 -0.030 0.000 2.563 5122 H HA -0.043 4.513 4.556 0.000 0.000 0.272 5122 H C 1.199 176.201 175.328 -0.544 0.000 1.005 5122 H CA 0.730 56.627 56.048 -0.252 0.000 1.171 5122 H CB 0.296 29.874 29.762 -0.307 0.000 1.351 5122 H HN 0.364 nan 8.280 nan 0.000 0.602 5123 F N -0.735 119.229 119.950 0.025 0.000 2.747 5123 F HA 0.434 4.961 4.527 0.000 0.000 0.305 5123 F C 0.745 176.445 175.800 -0.168 0.000 1.065 5123 F CA 0.091 58.047 58.000 -0.074 0.000 1.230 5123 F CB 1.146 40.086 39.000 -0.101 0.000 1.027 5123 F HN -0.022 nan 8.300 nan 0.000 0.607 5124 A N 0.338 123.161 122.820 0.005 0.000 2.594 5124 A HA 0.573 4.893 4.320 0.000 0.000 0.296 5124 A C -2.872 174.715 177.584 0.005 0.000 1.056 5124 A CA -1.244 50.725 52.037 -0.114 0.000 0.693 5124 A CB 0.497 19.204 19.000 -0.489 0.000 1.278 5124 A HN -0.173 nan 8.150 nan 0.000 0.408 5125 P HA 0.128 nan 4.420 nan 0.000 0.269 5125 P C 0.893 178.271 177.300 0.130 0.000 1.215 5125 P CA -0.148 62.998 63.100 0.077 0.000 0.780 5125 P CB 0.513 32.257 31.700 0.073 0.000 0.898 5126 M N 2.411 122.077 119.600 0.109 0.000 2.146 5126 M HA -0.238 4.242 4.480 0.000 0.000 0.256 5126 M C 1.548 177.928 176.300 0.133 0.000 1.075 5126 M CA 2.055 57.425 55.300 0.117 0.000 1.082 5126 M CB -1.330 31.324 32.600 0.090 0.000 1.355 5126 M HN 0.365 nan 8.290 nan 0.000 0.402 5127 E N -1.072 119.202 120.200 0.124 0.000 2.273 5127 E HA -0.140 4.210 4.350 0.000 0.000 0.198 5127 E C 0.325 177.004 176.600 0.131 0.000 1.002 5127 E CA 0.655 57.119 56.400 0.107 0.000 0.828 5127 E CB -0.545 29.209 29.700 0.090 0.000 0.747 5127 E HN 0.490 nan 8.360 nan 0.000 0.491 5128 F N 2.401 122.371 119.950 0.035 0.000 2.495 5128 F HA 0.165 4.692 4.527 0.000 0.000 0.365 5128 F C -2.016 173.802 175.800 0.030 0.000 1.090 5128 F CA -2.983 55.037 58.000 0.034 0.000 1.235 5128 F CB 0.621 39.647 39.000 0.043 0.000 1.119 5128 F HN -0.145 nan 8.300 nan 0.000 0.562 5129 P HA 0.167 nan 4.420 nan 0.000 0.281 5129 P C -1.284 176.074 177.300 0.095 0.000 1.252 5129 P CA -0.399 62.660 63.100 -0.069 0.000 0.778 5129 P CB 1.278 32.867 31.700 -0.184 0.000 0.895 5130 A N 4.249 127.140 122.820 0.119 0.000 3.037 5130 A HA 0.279 4.599 4.320 0.000 0.000 0.272 5130 A C 0.286 177.908 177.584 0.063 0.000 1.723 5130 A CA -0.322 51.787 52.037 0.120 0.000 1.413 5130 A CB -0.889 18.153 19.000 0.071 0.000 1.112 5130 A HN 0.483 nan 8.150 nan 0.000 0.606 5131 V N 1.645 121.598 119.914 0.064 0.000 2.713 5131 V HA 0.759 4.879 4.120 0.000 0.000 0.307 5131 V C 0.549 176.676 176.094 0.056 0.000 1.052 5131 V CA -0.210 62.112 62.300 0.036 0.000 0.967 5131 V CB 1.624 33.447 31.823 -0.001 0.000 1.019 5131 V HN 0.911 nan 8.190 nan 0.000 0.459 5132 A N 4.241 127.093 122.820 0.053 0.000 2.302 5132 A HA 0.405 4.725 4.320 0.000 0.000 0.285 5132 A C 0.107 177.742 177.584 0.086 0.000 1.105 5132 A CA -0.474 51.600 52.037 0.061 0.000 0.816 5132 A CB 0.386 19.415 19.000 0.049 0.000 1.067 5132 A HN 0.961 nan 8.150 nan 0.000 0.489 5133 D N 0.670 121.122 120.400 0.087 0.000 2.399 5133 D HA -0.023 4.617 4.640 0.000 0.000 0.241 5133 D C 0.520 176.901 176.300 0.135 0.000 1.133 5133 D CA -0.067 53.999 54.000 0.109 0.000 0.890 5133 D CB 0.365 41.219 40.800 0.089 0.000 1.201 5133 D HN 0.406 nan 8.370 nan 0.000 0.432 5134 F N 3.470 123.429 119.950 0.015 0.000 2.146 5134 F HA -0.063 4.464 4.527 0.000 0.000 0.298 5134 F C 2.094 177.900 175.800 0.011 0.000 1.096 5134 F CA 1.529 59.535 58.000 0.010 0.000 1.275 5134 F CB -0.447 38.557 39.000 0.007 0.000 1.008 5134 F HN 0.512 nan 8.300 nan 0.000 0.480 5135 A N -0.550 122.228 122.820 -0.070 0.000 1.877 5135 A HA -0.210 4.110 4.320 0.000 0.000 0.216 5135 A C 2.419 179.905 177.584 -0.163 0.000 1.186 5135 A CA 1.827 53.770 52.037 -0.158 0.000 0.620 5135 A CB -1.623 17.360 19.000 -0.030 0.000 0.822 5135 A HN 0.529 nan 8.150 nan 0.000 0.443 5136 C N -1.037 118.215 119.300 -0.080 0.000 2.436 5136 C HA -0.094 4.366 4.460 0.000 0.000 0.277 5136 C C 3.020 177.958 174.990 -0.087 0.000 1.241 5136 C CA 1.556 60.540 59.018 -0.058 0.000 1.721 5136 C CB -1.610 26.128 27.740 -0.004 0.000 2.043 5136 C HN 0.644 nan 8.230 nan 0.000 0.472 5137 T N 0.650 115.146 114.554 -0.096 0.000 2.803 5137 T HA -0.170 4.180 4.350 0.000 0.000 0.269 5137 T C 1.721 176.319 174.700 -0.170 0.000 1.052 5137 T CA 2.158 64.200 62.100 -0.095 0.000 1.136 5137 T CB -0.466 68.376 68.868 -0.043 0.000 0.864 5137 T HN 0.636 nan 8.240 nan 0.000 0.467 5138 T N 1.814 116.176 114.554 -0.320 0.000 2.770 5138 T HA 0.074 4.425 4.350 0.000 0.000 0.263 5138 T C 2.475 177.066 174.700 -0.182 0.000 1.039 5138 T CA 1.010 62.909 62.100 -0.335 0.000 1.142 5138 T CB -0.542 68.003 68.868 -0.538 0.000 0.868 5138 T HN 0.428 nan 8.240 nan 0.000 0.435 5139 A N 1.325 124.054 122.820 -0.152 0.000 1.908 5139 A HA -0.014 4.306 4.320 0.000 0.000 0.218 5139 A C 2.306 179.849 177.584 -0.070 0.000 1.181 5139 A CA 1.277 53.258 52.037 -0.094 0.000 0.627 5139 A CB -0.910 18.045 19.000 -0.075 0.000 0.818 5139 A HN 0.462 nan 8.150 nan 0.000 0.445 5140 L N -0.829 120.355 121.223 -0.066 0.000 2.056 5140 L HA -0.144 4.196 4.340 0.000 0.000 0.207 5140 L C 2.535 179.381 176.870 -0.040 0.000 1.078 5140 L CA 1.031 55.846 54.840 -0.043 0.000 0.749 5140 L CB -0.514 41.527 42.059 -0.031 0.000 0.901 5140 L HN 0.246 nan 8.230 nan 0.000 0.433 5141 V N -0.395 119.488 119.914 -0.052 0.000 2.358 5141 V HA -0.259 3.861 4.120 0.000 0.000 0.246 5141 V C 2.434 178.503 176.094 -0.041 0.000 1.047 5141 V CA 1.699 63.973 62.300 -0.042 0.000 1.035 5141 V CB -0.256 31.540 31.823 -0.045 0.000 0.658 5141 V HN 0.374 nan 8.190 nan 0.000 0.452 5142 E N 0.447 120.615 120.200 -0.054 0.000 2.017 5142 E HA -0.171 4.179 4.350 0.000 0.000 0.193 5142 E C 2.256 178.835 176.600 -0.035 0.000 0.997 5142 E CA 1.621 57.993 56.400 -0.045 0.000 0.804 5142 E CB -0.590 29.076 29.700 -0.056 0.000 0.757 5142 E HN 0.500 nan 8.360 nan 0.000 0.448 5143 A N 0.596 123.395 122.820 -0.036 0.000 1.986 5143 A HA -0.200 4.120 4.320 0.000 0.000 0.220 5143 A C 2.336 179.908 177.584 -0.021 0.000 1.171 5143 A CA 2.189 54.208 52.037 -0.029 0.000 0.640 5143 A CB -0.927 18.055 19.000 -0.029 0.000 0.811 5143 A HN 0.352 nan 8.150 nan 0.000 0.451 5144 A N 0.699 123.507 122.820 -0.021 0.000 1.930 5144 A HA -0.123 4.197 4.320 0.000 0.000 0.217 5144 A C 2.061 179.637 177.584 -0.014 0.000 1.175 5144 A CA 1.795 53.824 52.037 -0.014 0.000 0.627 5144 A CB -0.437 18.553 19.000 -0.017 0.000 0.815 5144 A HN 0.745 nan 8.150 nan 0.000 0.443 5145 K N -0.759 119.629 120.400 -0.020 0.000 2.155 5145 K HA 0.028 4.349 4.320 0.000 0.000 0.203 5145 K C 1.792 178.384 176.600 -0.013 0.000 1.052 5145 K CA 1.591 57.867 56.287 -0.018 0.000 0.948 5145 K CB -0.334 32.154 32.500 -0.019 0.000 0.728 5145 K HN 0.195 nan 8.250 nan 0.000 0.448 5146 S N 1.591 117.282 115.700 -0.014 0.000 2.399 5146 S HA -0.043 4.427 4.470 0.000 0.000 0.231 5146 S C 1.751 176.345 174.600 -0.010 0.000 1.022 5146 S CA 1.309 59.501 58.200 -0.013 0.000 0.983 5146 S CB -0.378 62.811 63.200 -0.018 0.000 0.803 5146 S HN 0.610 nan 8.310 nan 0.000 0.480 5147 I N -1.653 118.914 120.570 -0.006 0.000 3.891 5147 I HA 0.478 4.648 4.170 0.000 0.000 0.331 5147 I C 0.999 177.130 176.117 0.024 0.000 1.406 5147 I CA 0.153 61.453 61.300 0.001 0.000 1.139 5147 I CB -0.424 37.570 38.000 -0.011 0.000 1.056 5147 I HN 0.253 nan 8.210 nan 0.000 0.399 5148 G N 1.728 110.536 108.800 0.013 0.000 2.179 5148 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 5148 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 5148 G C 0.489 175.398 174.900 0.014 0.000 1.010 5148 G CA 0.232 45.340 45.100 0.013 0.000 0.736 5148 G HN 0.988 nan 8.290 nan 0.000 0.513 5149 A N -0.504 122.327 122.820 0.019 0.000 2.406 5149 A HA 0.635 4.955 4.320 0.000 0.000 0.243 5149 A C 0.877 178.433 177.584 -0.045 0.000 1.082 5149 A CA 1.030 53.068 52.037 0.002 0.000 0.786 5149 A CB 0.360 19.370 19.000 0.016 0.000 1.029 5149 A HN 0.786 nan 8.150 nan 0.000 0.495 5150 T N 2.573 117.084 114.554 -0.072 0.000 2.739 5150 T HA 0.429 4.779 4.350 0.000 0.000 0.298 5150 T C 0.133 174.702 174.700 -0.220 0.000 0.929 5150 T CA 0.234 62.255 62.100 -0.132 0.000 1.014 5150 T CB -0.047 68.756 68.868 -0.108 0.000 0.914 5150 T HN 0.664 nan 8.240 nan 0.000 0.509 5151 T N 4.003 118.401 114.554 -0.259 0.000 2.945 5151 T HA 0.460 4.810 4.350 0.000 0.000 0.286 5151 T C -0.507 173.929 174.700 -0.441 0.000 1.025 5151 T CA -0.790 61.156 62.100 -0.257 0.000 1.039 5151 T CB 0.895 69.698 68.868 -0.109 0.000 1.068 5151 T HN 0.501 nan 8.240 nan 0.000 0.497 5152 H N 0.353 119.428 119.070 0.008 0.000 2.759 5152 H HA 0.484 5.040 4.556 0.000 0.000 0.354 5152 H C -1.265 174.069 175.328 0.009 0.000 1.074 5152 H CA -0.485 55.572 56.048 0.015 0.000 1.226 5152 H CB 1.708 31.473 29.762 0.006 0.000 1.648 5152 H HN 0.273 nan 8.280 nan 0.000 0.529 5153 V N 2.715 122.707 119.914 0.130 0.000 2.378 5153 V HA 0.739 4.859 4.120 0.000 0.000 0.288 5153 V C 0.532 176.668 176.094 0.070 0.000 1.016 5153 V CA -0.267 62.079 62.300 0.077 0.000 0.840 5153 V CB 1.277 33.133 31.823 0.055 0.000 0.994 5153 V HN 1.019 nan 8.190 nan 0.000 0.431 5154 G N 2.971 111.800 108.800 0.048 0.000 2.500 5154 G HA2 0.574 4.534 3.960 0.000 0.000 0.299 5154 G HA3 0.574 4.534 3.960 0.000 0.000 0.299 5154 G C -0.934 173.969 174.900 0.005 0.000 1.242 5154 G CA 0.136 45.254 45.100 0.030 0.000 0.859 5154 G HN 1.084 nan 8.290 nan 0.000 0.481 5155 V N -0.642 119.265 119.914 -0.012 0.000 2.716 5155 V HA 0.902 5.023 4.120 0.000 0.000 0.304 5155 V C 0.191 176.237 176.094 -0.080 0.000 1.053 5155 V CA 0.579 62.855 62.300 -0.040 0.000 0.984 5155 V CB 1.139 32.938 31.823 -0.041 0.000 1.021 5155 V HN 1.686 nan 8.190 nan 0.000 0.467 5156 T N 1.830 116.320 114.554 -0.106 0.000 2.906 5156 T HA 0.803 5.154 4.350 0.000 0.000 0.295 5156 T C -0.294 174.278 174.700 -0.212 0.000 1.061 5156 T CA -0.232 61.777 62.100 -0.151 0.000 1.000 5156 T CB 1.606 70.416 68.868 -0.097 0.000 1.103 5156 T HN 1.903 nan 8.240 nan 0.000 0.486 5157 A N 1.923 124.565 122.820 -0.296 0.000 2.302 5157 A HA 0.616 4.936 4.320 0.000 0.000 0.295 5157 A C 0.446 177.975 177.584 -0.092 0.000 1.235 5157 A CA -0.567 51.273 52.037 -0.329 0.000 0.876 5157 A CB 0.134 18.811 19.000 -0.538 0.000 1.133 5157 A HN 0.887 nan 8.150 nan 0.000 0.533 5158 S N 2.385 118.031 115.700 -0.090 0.000 2.434 5158 S HA 0.455 4.925 4.470 0.000 0.000 0.318 5158 S C 0.098 174.687 174.600 -0.019 0.000 1.062 5158 S CA -0.304 57.876 58.200 -0.033 0.000 1.116 5158 S CB 0.052 63.232 63.200 -0.033 0.000 0.977 5158 S HN 0.935 nan 8.310 nan 0.000 0.480 5159 S N 3.179 118.866 115.700 -0.022 0.000 2.525 5159 S HA 0.344 4.814 4.470 0.000 0.000 0.290 5159 S C 0.434 175.003 174.600 -0.052 0.000 1.152 5159 S CA -0.595 57.569 58.200 -0.061 0.000 1.072 5159 S CB 1.101 64.190 63.200 -0.185 0.000 1.027 5159 S HN 0.680 nan 8.310 nan 0.000 0.500 5160 D N 1.823 122.203 120.400 -0.033 0.000 2.363 5160 D HA 0.148 4.788 4.640 0.000 0.000 0.226 5160 D C 0.459 176.746 176.300 -0.022 0.000 1.020 5160 D CA 0.641 54.635 54.000 -0.010 0.000 0.892 5160 D CB 0.191 41.005 40.800 0.023 0.000 0.900 5160 D HN 0.704 nan 8.370 nan 0.000 0.531 5161 T N -4.200 110.308 114.554 -0.076 0.000 2.900 5161 T HA 0.263 4.614 4.350 0.000 0.000 0.303 5161 T C 0.276 174.917 174.700 -0.099 0.000 1.142 5161 T CA -0.870 61.200 62.100 -0.050 0.000 1.007 5161 T CB 1.006 69.832 68.868 -0.070 0.000 1.156 5161 T HN -0.130 nan 8.240 nan 0.000 0.490 5162 F N 0.412 120.241 119.950 -0.201 0.000 2.473 5162 F HA 0.249 4.776 4.527 0.000 0.000 0.294 5162 F C 0.921 176.379 175.800 -0.570 0.000 1.103 5162 F CA 0.581 58.346 58.000 -0.391 0.000 1.442 5162 F CB -0.032 38.710 39.000 -0.429 0.000 1.097 5162 F HN 0.689 nan 8.300 nan 0.000 0.547 5163 Y N 0.294 120.580 120.300 -0.023 0.000 2.296 5163 Y HA 0.191 4.741 4.550 0.000 0.000 0.271 5163 Y C -0.477 175.260 175.900 -0.271 0.000 1.102 5163 Y CA 0.472 58.503 58.100 -0.116 0.000 1.147 5163 Y CB -2.003 36.472 38.460 0.024 0.000 1.070 5163 Y HN -0.182 nan 8.280 nan 0.000 0.495 5164 P HA -0.139 nan 4.420 nan 0.000 0.214 5164 P C 1.564 178.564 177.300 -0.500 0.000 1.163 5164 P CA 2.335 65.303 63.100 -0.220 0.000 0.883 5164 P CB -0.338 31.297 31.700 -0.108 0.000 0.788 5165 G N -0.836 107.552 108.800 -0.687 0.000 2.535 5165 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 5165 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 5165 G C 1.205 175.601 174.900 -0.840 0.000 1.122 5165 G CA 0.442 44.854 45.100 -1.147 0.000 0.769 5165 G HN 0.372 nan 8.290 nan 0.000 0.549 5166 Q N -0.850 118.475 119.800 -0.792 0.000 2.155 5166 Q HA 0.197 4.537 4.340 0.000 0.000 0.220 5166 Q C 0.046 175.698 176.000 -0.579 0.000 0.819 5166 Q CA -0.275 54.809 55.803 -1.198 0.000 1.032 5166 Q CB 0.564 28.488 28.738 -1.357 0.000 1.151 5166 Q HN 0.607 nan 8.270 nan 0.000 0.487 5167 E N 1.606 121.592 120.200 -0.357 0.000 2.228 5167 E HA -0.243 4.107 4.350 0.000 0.000 0.213 5167 E C -0.957 175.493 176.600 -0.250 0.000 1.282 5167 E CA 0.180 56.440 56.400 -0.234 0.000 0.707 5167 E CB -0.297 29.419 29.700 0.027 0.000 1.150 5167 E HN 0.286 nan 8.360 nan 0.000 0.362 5168 R N 0.339 120.674 120.500 -0.275 0.000 2.265 5168 R HA 0.214 4.554 4.340 0.000 0.000 0.319 5168 R C 0.118 176.339 176.300 -0.132 0.000 1.006 5168 R CA -0.272 55.768 56.100 -0.100 0.000 0.880 5168 R CB 0.533 30.814 30.300 -0.031 0.000 1.077 5168 R HN 0.225 nan 8.270 nan 0.000 0.454 5169 Y N -0.408 119.931 120.300 0.064 0.000 2.458 5169 Y HA 0.070 4.620 4.550 0.000 0.000 0.254 5169 Y C 0.579 176.515 175.900 0.061 0.000 1.120 5169 Y CA -0.087 58.047 58.100 0.057 0.000 1.282 5169 Y CB 0.646 39.129 38.460 0.038 0.000 1.109 5169 Y HN 0.453 nan 8.280 nan 0.000 0.526 5170 D N 1.991 122.520 120.400 0.215 0.000 2.671 5170 D HA 0.053 4.693 4.640 0.000 0.000 0.228 5170 D C 0.228 176.605 176.300 0.128 0.000 1.102 5170 D CA 0.451 54.546 54.000 0.159 0.000 1.044 5170 D CB -0.005 40.889 40.800 0.156 0.000 1.113 5170 D HN 0.298 nan 8.370 nan 0.000 0.480 5171 T N -3.299 111.306 114.554 0.084 0.000 2.831 5171 T HA 0.151 4.502 4.350 0.000 0.000 0.287 5171 T C 1.125 175.850 174.700 0.042 0.000 1.070 5171 T CA -0.845 61.263 62.100 0.013 0.000 1.010 5171 T CB 1.137 69.985 68.868 -0.033 0.000 1.264 5171 T HN 0.160 nan 8.240 nan 0.000 0.532 5172 Y N 1.609 121.855 120.300 -0.090 0.000 2.040 5172 Y HA -0.242 4.308 4.550 0.000 0.000 0.275 5172 Y C 2.785 178.671 175.900 -0.024 0.000 1.171 5172 Y CA 2.867 60.932 58.100 -0.059 0.000 1.123 5172 Y CB -0.415 37.998 38.460 -0.079 0.000 0.963 5172 Y HN 0.760 nan 8.280 nan 0.000 0.493 5173 S N -0.936 114.634 115.700 -0.216 0.000 2.436 5173 S HA 0.099 4.569 4.470 0.000 0.000 0.228 5173 S C 1.877 176.407 174.600 -0.116 0.000 1.014 5173 S CA 0.772 58.810 58.200 -0.271 0.000 0.950 5173 S CB -0.486 62.653 63.200 -0.102 0.000 0.784 5173 S HN 1.082 nan 8.310 nan 0.000 0.504 5174 G N 2.115 110.901 108.800 -0.023 0.000 2.189 5174 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 5174 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 5174 G C 0.112 175.104 174.900 0.154 0.000 0.975 5174 G CA 0.536 45.678 45.100 0.070 0.000 0.644 5174 G HN 1.015 nan 8.290 nan 0.000 0.537 5175 R N -1.277 119.272 120.500 0.082 0.000 2.856 5175 R HA 0.852 5.192 4.340 0.000 0.000 0.258 5175 R C -1.159 175.152 176.300 0.018 0.000 1.066 5175 R CA -0.836 55.330 56.100 0.110 0.000 1.045 5175 R CB 2.061 32.402 30.300 0.068 0.000 1.178 5175 R HN 0.348 nan 8.270 nan 0.000 0.499 5176 V N 1.849 121.783 119.914 0.032 0.000 2.668 5176 V HA 0.198 4.318 4.120 0.000 0.000 0.304 5176 V C -0.087 176.059 176.094 0.088 0.000 1.071 5176 V CA -1.026 61.264 62.300 -0.017 0.000 0.894 5176 V CB 1.968 33.668 31.823 -0.205 0.000 1.008 5176 V HN 0.739 nan 8.190 nan 0.000 0.425 5177 V N 2.802 122.792 119.914 0.126 0.000 3.083 5177 V HA 0.027 4.147 4.120 0.000 0.000 0.303 5177 V C 1.855 178.005 176.094 0.093 0.000 1.151 5177 V CA 0.420 62.791 62.300 0.118 0.000 1.275 5177 V CB -0.346 31.564 31.823 0.146 0.000 0.950 5177 V HN 1.000 nan 8.190 nan 0.000 0.506 5178 R N 2.049 122.575 120.500 0.043 0.000 2.119 5178 R HA -0.214 4.126 4.340 0.000 0.000 0.246 5178 R C 2.366 178.639 176.300 -0.046 0.000 1.146 5178 R CA 2.152 58.258 56.100 0.010 0.000 0.962 5178 R CB -0.275 30.021 30.300 -0.006 0.000 0.863 5178 R HN 0.802 nan 8.270 nan 0.000 0.442 5179 R N -0.380 120.046 120.500 -0.124 0.000 2.154 5179 R HA -0.179 4.161 4.340 0.000 0.000 0.248 5179 R C 1.235 177.238 176.300 -0.495 0.000 1.155 5179 R CA 1.804 57.692 56.100 -0.353 0.000 0.979 5179 R CB -0.176 29.806 30.300 -0.530 0.000 0.869 5179 R HN 0.317 nan 8.270 nan 0.000 0.452 5180 F N -0.030 119.939 119.950 0.032 0.000 2.678 5180 F HA 0.255 4.783 4.527 0.000 0.000 0.305 5180 F C 0.409 176.218 175.800 0.016 0.000 1.090 5180 F CA -0.332 57.688 58.000 0.034 0.000 1.272 5180 F CB 0.501 39.525 39.000 0.040 0.000 1.060 5180 F HN -0.370 nan 8.300 nan 0.000 0.576 5181 K N 0.835 121.320 120.400 0.142 0.000 2.383 5181 K HA 0.318 4.638 4.320 0.000 0.000 0.286 5181 K C 1.133 177.784 176.600 0.086 0.000 1.051 5181 K CA 0.627 57.008 56.287 0.157 0.000 0.974 5181 K CB 0.593 33.175 32.500 0.136 0.000 0.968 5181 K HN 0.341 nan 8.250 nan 0.000 0.475 5182 G N 1.959 110.826 108.800 0.111 0.000 2.155 5182 G HA2 -0.349 3.612 3.960 0.000 0.000 0.257 5182 G HA3 -0.349 3.612 3.960 0.000 0.000 0.257 5182 G C 0.949 175.806 174.900 -0.071 0.000 0.983 5182 G CA 0.863 45.979 45.100 0.026 0.000 0.676 5182 G HN 0.683 nan 8.290 nan 0.000 0.528 5183 S N -0.852 114.815 115.700 -0.055 0.000 2.387 5183 S HA 0.086 4.556 4.470 0.000 0.000 0.226 5183 S C 2.250 176.585 174.600 -0.441 0.000 1.026 5183 S CA 1.508 59.529 58.200 -0.297 0.000 0.972 5183 S CB -0.247 62.965 63.200 0.019 0.000 0.814 5183 S HN 0.618 nan 8.310 nan 0.000 0.477 5184 M N 1.576 121.191 119.600 0.024 0.000 2.117 5184 M HA -0.071 4.409 4.480 0.000 0.000 0.262 5184 M C 2.371 178.693 176.300 0.037 0.000 1.065 5184 M CA 1.968 57.386 55.300 0.198 0.000 1.114 5184 M CB -0.269 32.521 32.600 0.317 0.000 1.361 5184 M HN 0.499 nan 8.290 nan 0.000 0.408 5185 E N -0.143 120.050 120.200 -0.011 0.000 2.338 5185 E HA -0.256 4.094 4.350 0.000 0.000 0.197 5185 E C 1.594 178.148 176.600 -0.077 0.000 1.007 5185 E CA 1.165 57.553 56.400 -0.021 0.000 0.849 5185 E CB 0.055 29.746 29.700 -0.015 0.000 0.774 5185 E HN 0.665 nan 8.360 nan 0.000 0.506 5186 E N -0.863 119.207 120.200 -0.216 0.000 2.190 5186 E HA -0.073 4.277 4.350 0.000 0.000 0.191 5186 E C 1.455 177.966 176.600 -0.148 0.000 0.978 5186 E CA 0.502 56.738 56.400 -0.274 0.000 0.839 5186 E CB -0.026 29.375 29.700 -0.497 0.000 0.787 5186 E HN 0.360 nan 8.360 nan 0.000 0.473 5187 W N 1.011 122.314 121.300 0.004 0.000 2.407 5187 W HA -0.104 4.557 4.660 0.000 0.000 0.305 5187 W C 2.429 178.914 176.519 -0.057 0.000 1.196 5187 W CA 0.255 57.577 57.345 -0.038 0.000 1.311 5187 W CB -0.069 29.330 29.460 -0.102 0.000 1.135 5187 W HN 0.088 nan 8.180 nan 0.000 0.514 5188 Q N 0.592 120.488 119.800 0.160 0.000 2.061 5188 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 5188 Q C 2.468 178.511 176.000 0.072 0.000 0.984 5188 Q CA 1.846 57.693 55.803 0.074 0.000 0.846 5188 Q CB -0.739 28.025 28.738 0.043 0.000 0.902 5188 Q HN 0.318 nan 8.270 nan 0.000 0.421 5189 A N 0.665 123.517 122.820 0.053 0.000 2.024 5189 A HA -0.161 4.160 4.320 0.000 0.000 0.220 5189 A C 1.903 179.520 177.584 0.055 0.000 1.164 5189 A CA 1.397 53.456 52.037 0.037 0.000 0.643 5189 A CB -0.410 18.593 19.000 0.006 0.000 0.806 5189 A HN 0.327 nan 8.150 nan 0.000 0.451 5190 M N -1.697 117.959 119.600 0.093 0.000 2.561 5190 M HA 0.178 4.659 4.480 0.000 0.000 0.238 5190 M C 1.408 177.763 176.300 0.091 0.000 1.131 5190 M CA 0.762 56.128 55.300 0.109 0.000 1.046 5190 M CB 0.324 33.037 32.600 0.189 0.000 1.532 5190 M HN 0.628 nan 8.290 nan 0.000 0.497 5191 G N 0.330 109.179 108.800 0.082 0.000 2.195 5191 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 5191 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 5191 G C 0.169 175.088 174.900 0.032 0.000 0.984 5191 G CA -0.131 45.007 45.100 0.064 0.000 0.633 5191 G HN 0.288 nan 8.290 nan 0.000 0.525 5192 V N 2.450 122.383 119.914 0.031 0.000 2.644 5192 V HA 0.052 4.172 4.120 0.000 0.000 0.305 5192 V C 1.990 178.024 176.094 -0.100 0.000 1.053 5192 V CA 1.448 63.719 62.300 -0.049 0.000 1.186 5192 V CB 0.919 32.689 31.823 -0.088 0.000 0.895 5192 V HN 0.431 nan 8.190 nan 0.000 0.490 5193 M N 3.252 122.779 119.600 -0.122 0.000 2.098 5193 M HA 0.032 4.513 4.480 0.000 0.000 0.262 5193 M C 0.858 177.041 176.300 -0.196 0.000 1.072 5193 M CA 1.470 56.676 55.300 -0.157 0.000 1.133 5193 M CB -0.127 32.405 32.600 -0.113 0.000 1.344 5193 M HN 0.976 nan 8.290 nan 0.000 0.414 5194 N N -2.005 116.569 118.700 -0.209 0.000 3.277 5194 N HA 0.191 4.931 4.740 0.000 0.000 0.278 5194 N C -1.865 173.484 175.510 -0.268 0.000 1.544 5194 N CA -0.665 52.255 53.050 -0.217 0.000 0.869 5194 N CB 1.223 39.647 38.487 -0.104 0.000 1.584 5194 N HN -0.077 nan 8.380 nan 0.000 0.564 5195 Y N -0.340 119.894 120.300 -0.109 0.000 2.393 5195 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 5195 Y C 0.056 175.887 175.900 -0.116 0.000 0.988 5195 Y CA -0.288 57.730 58.100 -0.138 0.000 1.078 5195 Y CB 1.577 39.933 38.460 -0.173 0.000 1.203 5195 Y HN 0.792 nan 8.280 nan 0.000 0.453 5196 E N 0.312 120.561 120.200 0.080 0.000 2.456 5196 E HA 0.546 4.896 4.350 0.000 0.000 0.278 5196 E C -1.368 175.241 176.600 0.014 0.000 1.034 5196 E CA -0.777 55.642 56.400 0.031 0.000 0.846 5196 E CB 1.225 30.936 29.700 0.017 0.000 1.460 5196 E HN 0.456 nan 8.360 nan 0.000 0.463 5197 M N 0.071 119.679 119.600 0.014 0.000 2.603 5197 M HA 0.378 4.859 4.480 0.000 0.000 0.380 5197 M C -0.435 175.868 176.300 0.004 0.000 1.158 5197 M CA 0.130 55.433 55.300 0.005 0.000 0.921 5197 M CB 0.624 33.234 32.600 0.017 0.000 1.417 5197 M HN 0.575 nan 8.290 nan 0.000 0.523 5198 E N -1.045 119.155 120.200 0.000 0.000 2.633 5198 E HA 0.048 4.398 4.350 0.000 0.000 0.214 5198 E C 1.727 178.316 176.600 -0.019 0.000 0.898 5198 E CA 0.515 56.911 56.400 -0.006 0.000 1.422 5198 E CB 0.396 30.097 29.700 0.002 0.000 1.398 5198 E HN 0.321 nan 8.360 nan 0.000 0.752 5199 S N 0.929 116.620 115.700 -0.015 0.000 2.383 5199 S HA -0.152 4.318 4.470 0.000 0.000 0.229 5199 S C 2.214 176.800 174.600 -0.024 0.000 1.030 5199 S CA 1.056 59.244 58.200 -0.020 0.000 1.002 5199 S CB -0.321 62.870 63.200 -0.015 0.000 0.829 5199 S HN 0.245 nan 8.310 nan 0.000 0.467 5200 A N 1.874 124.683 122.820 -0.019 0.000 1.873 5200 A HA -0.095 4.226 4.320 0.000 0.000 0.218 5200 A C 2.496 180.072 177.584 -0.013 0.000 1.193 5200 A CA 2.363 54.396 52.037 -0.006 0.000 0.629 5200 A CB -1.766 17.236 19.000 0.003 0.000 0.826 5200 A HN 0.573 nan 8.150 nan 0.000 0.447 5201 T N -0.222 114.314 114.554 -0.030 0.000 2.777 5201 T HA -0.079 4.271 4.350 0.000 0.000 0.266 5201 T C 1.866 176.465 174.700 -0.168 0.000 1.040 5201 T CA 1.377 63.436 62.100 -0.068 0.000 1.141 5201 T CB -0.384 68.455 68.868 -0.049 0.000 0.868 5201 T HN 0.356 nan 8.240 nan 0.000 0.444 5202 L N 1.097 122.234 121.223 -0.142 0.000 1.970 5202 L HA -0.040 4.300 4.340 0.000 0.000 0.212 5202 L C 2.101 178.865 176.870 -0.177 0.000 1.071 5202 L CA 1.701 56.426 54.840 -0.192 0.000 0.751 5202 L CB -0.947 41.041 42.059 -0.119 0.000 0.889 5202 L HN 0.086 nan 8.230 nan 0.000 0.432 5203 L N -0.318 120.855 121.223 -0.084 0.000 2.013 5203 L HA -0.225 4.115 4.340 0.000 0.000 0.212 5203 L C 2.530 179.396 176.870 -0.006 0.000 1.073 5203 L CA 2.425 57.248 54.840 -0.028 0.000 0.753 5203 L CB -1.615 40.449 42.059 0.009 0.000 0.890 5203 L HN 0.401 nan 8.230 nan 0.000 0.432 5204 T N -0.312 114.232 114.554 -0.018 0.000 2.737 5204 T HA -0.204 4.146 4.350 0.000 0.000 0.265 5204 T C 1.784 176.392 174.700 -0.152 0.000 1.038 5204 T CA 1.720 63.830 62.100 0.016 0.000 1.144 5204 T CB -0.257 68.634 68.868 0.038 0.000 0.866 5204 T HN 0.490 nan 8.240 nan 0.000 0.434 5205 M N 0.079 119.458 119.600 -0.369 0.000 2.296 5205 M HA 0.024 4.504 4.480 0.000 0.000 0.265 5205 M C 2.166 178.218 176.300 -0.414 0.000 1.064 5205 M CA 1.338 56.212 55.300 -0.711 0.000 1.109 5205 M CB -1.006 30.649 32.600 -1.575 0.000 1.396 5205 M HN 0.164 nan 8.290 nan 0.000 0.430 5206 C N 1.199 120.335 119.300 -0.273 0.000 2.522 5206 C HA 0.229 4.689 4.460 0.000 0.000 0.280 5206 C C 3.245 178.228 174.990 -0.012 0.000 1.303 5206 C CA 0.935 59.866 59.018 -0.146 0.000 1.709 5206 C CB -0.924 26.750 27.740 -0.111 0.000 2.071 5206 C HN 0.754 nan 8.230 nan 0.000 0.492 5207 A N 0.819 123.673 122.820 0.056 0.000 2.070 5207 A HA -0.109 4.212 4.320 0.000 0.000 0.220 5207 A C 2.068 179.813 177.584 0.267 0.000 1.159 5207 A CA 2.041 54.196 52.037 0.197 0.000 0.656 5207 A CB -0.505 18.684 19.000 0.315 0.000 0.800 5207 A HN 0.712 nan 8.150 nan 0.000 0.453 5208 S N -2.032 113.693 115.700 0.042 0.000 2.557 5208 S HA 0.217 4.688 4.470 0.000 0.000 0.223 5208 S C 0.779 175.359 174.600 -0.032 0.000 0.969 5208 S CA 0.034 58.162 58.200 -0.119 0.000 0.927 5208 S CB 0.100 62.905 63.200 -0.658 0.000 0.806 5208 S HN 0.617 nan 8.310 nan 0.000 0.489 5209 Q N 0.367 120.171 119.800 0.006 0.000 2.086 5209 Q HA 0.349 4.689 4.340 0.000 0.000 0.220 5209 Q C 0.635 176.663 176.000 0.048 0.000 0.792 5209 Q CA 0.038 55.857 55.803 0.028 0.000 1.062 5209 Q CB 1.114 29.862 28.738 0.017 0.000 1.198 5209 Q HN 0.618 nan 8.270 nan 0.000 0.466 5210 G N 1.377 110.216 108.800 0.065 0.000 2.176 5210 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 5210 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 5210 G C -0.396 174.554 174.900 0.083 0.000 1.024 5210 G CA -0.040 45.104 45.100 0.073 0.000 0.755 5210 G HN 0.145 nan 8.290 nan 0.000 0.507 5211 L N -0.144 121.133 121.223 0.090 0.000 2.331 5211 L HA 0.655 4.995 4.340 0.000 0.000 0.275 5211 L C 0.901 177.859 176.870 0.146 0.000 1.022 5211 L CA -1.100 53.828 54.840 0.146 0.000 0.812 5211 L CB 1.432 43.590 42.059 0.165 0.000 1.257 5211 L HN 0.204 nan 8.230 nan 0.000 0.435 5212 R N 1.570 122.176 120.500 0.176 0.000 2.368 5212 R HA 0.852 5.193 4.340 0.000 0.000 0.302 5212 R C -0.822 175.596 176.300 0.196 0.000 1.002 5212 R CA -0.611 55.572 56.100 0.139 0.000 0.929 5212 R CB 1.608 31.959 30.300 0.086 0.000 1.073 5212 R HN 0.758 nan 8.270 nan 0.000 0.464 5213 A N 1.281 124.185 122.820 0.139 0.000 2.572 5213 A HA 0.824 5.144 4.320 0.000 0.000 0.295 5213 A C -0.927 176.705 177.584 0.080 0.000 1.072 5213 A CA -0.568 51.552 52.037 0.139 0.000 0.691 5213 A CB 2.308 21.366 19.000 0.097 0.000 1.291 5213 A HN 0.771 nan 8.150 nan 0.000 0.404 5214 G N -0.399 108.442 108.800 0.069 0.000 2.708 5214 G HA2 0.710 4.670 3.960 0.000 0.000 0.289 5214 G HA3 0.710 4.670 3.960 0.000 0.000 0.289 5214 G C -1.240 173.681 174.900 0.034 0.000 1.416 5214 G CA -0.325 44.799 45.100 0.039 0.000 0.829 5214 G HN 1.215 nan 8.290 nan 0.000 0.480 5215 M N 0.766 120.379 119.600 0.021 0.000 2.365 5215 M HA 0.651 5.131 4.480 0.000 0.000 0.287 5215 M C -2.037 174.271 176.300 0.013 0.000 1.154 5215 M CA -0.790 54.521 55.300 0.018 0.000 0.941 5215 M CB 2.268 34.876 32.600 0.015 0.000 1.704 5215 M HN 0.752 nan 8.290 nan 0.000 0.479 5216 V N 3.569 123.491 119.914 0.013 0.000 3.007 5216 V HA 1.066 5.186 4.120 0.000 0.000 0.311 5216 V C -1.596 174.507 176.094 0.015 0.000 1.120 5216 V CA 0.170 62.478 62.300 0.012 0.000 0.980 5216 V CB 2.115 33.943 31.823 0.009 0.000 1.033 5216 V HN 1.149 nan 8.190 nan 0.000 0.429 5217 A N 3.101 125.931 122.820 0.017 0.000 2.599 5217 A HA 0.967 5.287 4.320 0.000 0.000 0.290 5217 A C -0.422 177.174 177.584 0.020 0.000 1.101 5217 A CA -0.199 51.849 52.037 0.018 0.000 0.674 5217 A CB 1.618 20.627 19.000 0.015 0.000 1.277 5217 A HN 1.809 nan 8.150 nan 0.000 0.419 5218 G N -0.590 108.221 108.800 0.020 0.000 2.495 5218 G HA2 0.574 4.535 3.960 0.000 0.000 0.318 5218 G HA3 0.574 4.535 3.960 0.000 0.000 0.318 5218 G C -0.995 173.914 174.900 0.014 0.000 1.257 5218 G CA -0.488 44.623 45.100 0.017 0.000 0.962 5218 G HN 1.001 nan 8.290 nan 0.000 0.483 5219 V N 2.808 122.729 119.914 0.011 0.000 2.488 5219 V HA 0.176 4.297 4.120 0.000 0.000 0.277 5219 V C 1.317 177.414 176.094 0.005 0.000 1.046 5219 V CA -0.053 62.251 62.300 0.007 0.000 0.986 5219 V CB 0.910 32.736 31.823 0.004 0.000 0.989 5219 V HN 0.760 nan 8.190 nan 0.000 0.475 5220 I N 3.175 123.752 120.570 0.011 0.000 4.187 5220 I HA 0.510 4.680 4.170 0.000 0.000 0.326 5220 I C 0.260 176.387 176.117 0.017 0.000 1.302 5220 I CA 0.317 61.625 61.300 0.015 0.000 1.196 5220 I CB 1.155 39.170 38.000 0.024 0.000 1.095 5220 I HN 0.429 nan 8.210 nan 0.000 0.411 5221 V N 1.564 121.487 119.914 0.015 0.000 2.969 5221 V HA 0.460 4.580 4.120 0.000 0.000 0.304 5221 V C -1.856 174.240 176.094 0.004 0.000 1.192 5221 V CA -0.542 61.766 62.300 0.014 0.000 0.962 5221 V CB 2.308 34.146 31.823 0.024 0.000 1.045 5221 V HN 0.350 nan 8.190 nan 0.000 0.428 5222 N N 4.953 123.655 118.700 0.003 0.000 2.518 5222 N HA 0.357 5.097 4.740 0.000 0.000 0.254 5222 N C 0.539 176.054 175.510 0.007 0.000 0.979 5222 N CA -0.634 52.413 53.050 -0.005 0.000 0.930 5222 N CB 1.487 39.966 38.487 -0.012 0.000 1.152 5222 N HN 0.629 nan 8.380 nan 0.000 0.505 5223 R N 1.000 121.509 120.500 0.015 0.000 2.377 5223 R HA -0.059 4.281 4.340 0.000 0.000 0.207 5223 R C 1.339 177.660 176.300 0.036 0.000 1.075 5223 R CA 0.646 56.766 56.100 0.034 0.000 1.035 5223 R CB -0.740 29.603 30.300 0.070 0.000 0.857 5223 R HN 0.616 nan 8.270 nan 0.000 0.475 5224 T N -2.823 111.743 114.554 0.020 0.000 3.010 5224 T HA 0.077 4.428 4.350 0.000 0.000 0.257 5224 T C 0.727 175.439 174.700 0.019 0.000 1.020 5224 T CA -0.114 61.998 62.100 0.021 0.000 0.938 5224 T CB 0.541 69.416 68.868 0.011 0.000 1.049 5224 T HN 0.412 nan 8.240 nan 0.000 0.522 5225 Q N -0.251 119.559 119.800 0.017 0.000 2.653 5225 Q HA 0.325 4.665 4.340 0.000 0.000 0.373 5225 Q C -1.501 174.509 176.000 0.018 0.000 0.661 5225 Q CA -0.935 54.878 55.803 0.017 0.000 0.932 5225 Q CB 0.482 29.228 28.738 0.013 0.000 1.119 5225 Q HN 0.220 nan 8.270 nan 0.000 0.489 5226 Q N 0.743 120.552 119.800 0.016 0.000 2.788 5226 Q HA 0.251 4.591 4.340 0.000 0.000 0.261 5226 Q C -1.361 174.648 176.000 0.014 0.000 1.029 5226 Q CA -0.149 55.664 55.803 0.017 0.000 0.848 5226 Q CB 1.249 29.997 28.738 0.018 0.000 1.185 5226 Q HN 0.417 nan 8.270 nan 0.000 0.482 5227 E N 2.719 122.926 120.200 0.013 0.000 2.282 5227 E HA 0.099 4.449 4.350 0.000 0.000 0.247 5227 E C -0.156 176.451 176.600 0.012 0.000 1.113 5227 E CA -0.577 55.829 56.400 0.010 0.000 1.095 5227 E CB -0.126 29.578 29.700 0.007 0.000 1.328 5227 E HN 0.374 nan 8.360 nan 0.000 0.463 5228 I N 3.215 123.793 120.570 0.014 0.000 3.184 5228 I HA -0.137 4.034 4.170 0.000 0.000 0.333 5228 I C -1.676 174.449 176.117 0.014 0.000 1.214 5228 I CA -0.753 60.557 61.300 0.016 0.000 1.465 5228 I CB -0.492 37.517 38.000 0.015 0.000 1.308 5228 I HN 0.351 nan 8.210 nan 0.000 0.525 5229 P HA -0.056 nan 4.420 nan 0.000 0.243 5229 P C -0.289 177.018 177.300 0.011 0.000 1.134 5229 P CA 0.296 63.406 63.100 0.016 0.000 1.109 5229 P CB -0.214 31.498 31.700 0.020 0.000 1.140 5230 N N 3.511 122.215 118.700 0.008 0.000 2.744 5230 N HA 0.039 4.779 4.740 0.000 0.000 0.290 5230 N C 1.603 177.116 175.510 0.006 0.000 1.206 5230 N CA 0.220 53.274 53.050 0.006 0.000 1.119 5230 N CB 0.168 38.656 38.487 0.003 0.000 1.449 5230 N HN 0.279 nan 8.380 nan 0.000 0.514 5231 A N 1.470 124.295 122.820 0.007 0.000 2.081 5231 A HA -0.303 4.017 4.320 0.000 0.000 0.229 5231 A C 1.936 179.523 177.584 0.006 0.000 1.441 5231 A CA 2.002 54.043 52.037 0.006 0.000 0.714 5231 A CB -0.380 18.624 19.000 0.006 0.000 0.831 5231 A HN 0.615 nan 8.150 nan 0.000 0.531 5232 E N -0.798 119.405 120.200 0.005 0.000 2.442 5232 E HA -0.067 4.283 4.350 0.000 0.000 0.195 5232 E C 1.718 178.321 176.600 0.006 0.000 1.030 5232 E CA 1.110 57.514 56.400 0.006 0.000 0.869 5232 E CB -0.250 29.454 29.700 0.007 0.000 0.857 5232 E HN 0.757 nan 8.360 nan 0.000 0.505 5233 T N 1.540 116.095 114.554 0.002 0.000 2.652 5233 T HA -0.229 4.122 4.350 0.000 0.000 0.267 5233 T C 1.887 176.587 174.700 -0.000 0.000 1.039 5233 T CA 1.539 63.637 62.100 -0.004 0.000 1.153 5233 T CB -0.412 68.454 68.868 -0.005 0.000 0.863 5233 T HN 0.158 nan 8.240 nan 0.000 0.428 5234 M N 1.779 121.382 119.600 0.005 0.000 2.202 5234 M HA -0.104 4.376 4.480 0.000 0.000 0.262 5234 M C 2.126 178.434 176.300 0.013 0.000 1.063 5234 M CA 1.751 57.056 55.300 0.009 0.000 1.097 5234 M CB -0.679 31.927 32.600 0.009 0.000 1.382 5234 M HN 0.323 nan 8.290 nan 0.000 0.413 5235 K N 0.398 120.806 120.400 0.014 0.000 2.001 5235 K HA -0.219 4.101 4.320 0.000 0.000 0.208 5235 K C 2.049 178.676 176.600 0.044 0.000 1.048 5235 K CA 2.023 58.323 56.287 0.021 0.000 0.932 5235 K CB -0.345 32.165 32.500 0.015 0.000 0.715 5235 K HN 0.677 nan 8.250 nan 0.000 0.437 5236 Q N -0.393 119.435 119.800 0.047 0.000 2.079 5236 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 5236 Q C 1.749 177.809 176.000 0.101 0.000 0.974 5236 Q CA 1.865 57.723 55.803 0.091 0.000 0.840 5236 Q CB -0.613 28.143 28.738 0.030 0.000 0.898 5236 Q HN 0.137 nan 8.270 nan 0.000 0.430 5237 T N 0.983 115.541 114.554 0.007 0.000 2.929 5237 T HA -0.176 4.174 4.350 0.000 0.000 0.271 5237 T C 1.537 176.268 174.700 0.052 0.000 1.085 5237 T CA 1.573 63.663 62.100 -0.017 0.000 1.125 5237 T CB -0.071 68.784 68.868 -0.023 0.000 0.874 5237 T HN 0.557 nan 8.240 nan 0.000 0.494 5238 E N 0.594 120.832 120.200 0.065 0.000 2.190 5238 E HA -0.020 4.330 4.350 0.000 0.000 0.191 5238 E C 2.097 178.736 176.600 0.065 0.000 0.978 5238 E CA 0.623 57.054 56.400 0.053 0.000 0.839 5238 E CB 0.033 29.749 29.700 0.025 0.000 0.787 5238 E HN 0.305 nan 8.360 nan 0.000 0.473 5239 S N 0.168 115.925 115.700 0.095 0.000 2.382 5239 S HA -0.146 4.324 4.470 0.000 0.000 0.228 5239 S C 1.535 176.131 174.600 -0.006 0.000 1.027 5239 S CA 1.343 59.562 58.200 0.032 0.000 0.991 5239 S CB -0.387 62.821 63.200 0.013 0.000 0.823 5239 S HN 0.438 nan 8.310 nan 0.000 0.469 5240 H N 1.545 120.604 119.070 -0.017 0.000 2.357 5240 H HA 0.210 4.766 4.556 0.000 0.000 0.301 5240 H C 2.339 177.656 175.328 -0.017 0.000 1.082 5240 H CA 1.178 57.216 56.048 -0.017 0.000 1.342 5240 H CB -0.543 29.211 29.762 -0.014 0.000 1.389 5240 H HN 0.413 nan 8.280 nan 0.000 0.511 5241 A N 0.320 123.204 122.820 0.107 0.000 1.873 5241 A HA -0.111 4.209 4.320 0.000 0.000 0.215 5241 A C 2.567 180.161 177.584 0.017 0.000 1.186 5241 A CA 1.521 53.588 52.037 0.050 0.000 0.616 5241 A CB -0.865 18.158 19.000 0.039 0.000 0.823 5241 A HN 0.240 nan 8.150 nan 0.000 0.442 5242 V N 0.260 120.178 119.914 0.007 0.000 2.392 5242 V HA -0.292 3.829 4.120 0.000 0.000 0.249 5242 V C 2.544 178.620 176.094 -0.030 0.000 1.059 5242 V CA 2.497 64.786 62.300 -0.017 0.000 1.051 5242 V CB -0.618 31.188 31.823 -0.030 0.000 0.658 5242 V HN 0.682 nan 8.190 nan 0.000 0.455 5243 K N -0.369 120.006 120.400 -0.041 0.000 2.155 5243 K HA -0.045 4.275 4.320 0.000 0.000 0.203 5243 K C 2.016 178.595 176.600 -0.036 0.000 1.052 5243 K CA 1.083 57.337 56.287 -0.055 0.000 0.948 5243 K CB -0.114 32.329 32.500 -0.094 0.000 0.728 5243 K HN 0.422 nan 8.250 nan 0.000 0.448 5244 I N 0.066 120.624 120.570 -0.019 0.000 2.163 5244 I HA -0.246 3.924 4.170 0.000 0.000 0.240 5244 I C 2.218 178.326 176.117 -0.015 0.000 1.081 5244 I CA 0.885 62.178 61.300 -0.012 0.000 1.353 5244 I CB -0.229 37.774 38.000 0.004 0.000 1.054 5244 I HN 0.045 nan 8.210 nan 0.000 0.407 5245 V N 0.489 120.396 119.914 -0.012 0.000 2.490 5245 V HA -0.190 3.930 4.120 0.000 0.000 0.250 5245 V C 2.266 178.349 176.094 -0.018 0.000 1.061 5245 V CA 1.648 63.941 62.300 -0.011 0.000 1.064 5245 V CB 0.104 31.924 31.823 -0.005 0.000 0.670 5245 V HN 0.223 nan 8.190 nan 0.000 0.461 5246 V N 0.099 120.000 119.914 -0.023 0.000 2.346 5246 V HA -0.130 3.990 4.120 0.000 0.000 0.244 5246 V C 2.520 178.598 176.094 -0.026 0.000 1.037 5246 V CA 2.015 64.299 62.300 -0.025 0.000 1.029 5246 V CB -0.612 31.192 31.823 -0.030 0.000 0.663 5246 V HN 0.674 nan 8.190 nan 0.000 0.454 5247 E N 1.204 121.387 120.200 -0.028 0.000 2.110 5247 E HA -0.180 4.170 4.350 0.000 0.000 0.193 5247 E C 2.039 178.622 176.600 -0.029 0.000 0.988 5247 E CA 1.736 58.119 56.400 -0.028 0.000 0.804 5247 E CB -0.424 29.259 29.700 -0.029 0.000 0.745 5247 E HN 0.503 nan 8.360 nan 0.000 0.458 5248 A N 0.729 123.532 122.820 -0.029 0.000 1.898 5248 A HA 0.050 4.370 4.320 0.000 0.000 0.216 5248 A C 2.458 180.021 177.584 -0.034 0.000 1.181 5248 A CA 1.847 53.864 52.037 -0.033 0.000 0.620 5248 A CB -0.988 17.994 19.000 -0.031 0.000 0.819 5248 A HN 0.389 nan 8.150 nan 0.000 0.442 5249 A N -0.228 122.575 122.820 -0.029 0.000 1.940 5249 A HA -0.195 4.126 4.320 0.000 0.000 0.219 5249 A C 2.233 179.798 177.584 -0.032 0.000 1.176 5249 A CA 1.763 53.781 52.037 -0.031 0.000 0.631 5249 A CB -0.536 18.447 19.000 -0.028 0.000 0.814 5249 A HN 0.550 nan 8.150 nan 0.000 0.446 5250 R N -0.234 120.249 120.500 -0.028 0.000 2.103 5250 R HA -0.147 4.193 4.340 0.000 0.000 0.242 5250 R C 2.036 178.319 176.300 -0.027 0.000 1.142 5250 R CA 1.781 57.865 56.100 -0.026 0.000 0.960 5250 R CB -0.206 30.079 30.300 -0.024 0.000 0.858 5250 R HN 0.532 nan 8.270 nan 0.000 0.439 5251 R N -0.106 120.376 120.500 -0.031 0.000 2.339 5251 R HA 0.019 4.359 4.340 0.000 0.000 0.199 5251 R C 1.494 177.773 176.300 -0.035 0.000 1.018 5251 R CA 0.464 56.544 56.100 -0.033 0.000 1.036 5251 R CB 0.149 30.425 30.300 -0.040 0.000 0.899 5251 R HN 0.290 nan 8.270 nan 0.000 0.473 5252 L N -0.077 121.125 121.223 -0.035 0.000 2.664 5252 L HA 0.155 4.495 4.340 0.000 0.000 0.233 5252 L C 0.025 176.875 176.870 -0.034 0.000 1.113 5252 L CA -0.338 54.481 54.840 -0.036 0.000 0.896 5252 L CB 0.195 42.230 42.059 -0.040 0.000 1.163 5252 L HN 0.031 nan 8.230 nan 0.000 0.497 5253 L N 0.000 121.204 121.223 -0.032 0.000 2.949 5253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 5253 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 5253 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502