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 1m5h_1_E DATA FIRST_RESID 4001 DATA SEQUENCE MKVNGVEVEE TFAEAFDIKI ARVLITGYDY YWAWVAANEA TGFGTSVIMC DATA SEQUENCE PAEAGIEIKA KPSETPDGRP GYYIQICHMS KKGLEEQLLA RLGQCVLTAP DATA SEQUENCE TTAVFNGLPD AEEKDDTGFK LKFFADGYQK EVEVGGRKCW AVPMMEGDFI DATA SEQUENCE IENDIGYTNG IAGGNFFIMA ETQPSALAAA KAAVDAISDV EGVITPFPGG DATA SEQUENCE IVASGSKVGA NKYKFLKAST NEKFAPSIRD QVEGTQIPAG VKAVYEIVIN DATA SEQUENCE GLNADAIKEA TRVGILAATK IPGVVKITAG NYGGKLGKHI INLNELF 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 4001 M HA 0.000 nan 4.480 nan 0.000 0.227 4001 M C 0.000 176.251 176.300 -0.082 0.000 1.140 4001 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 4001 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 4002 K N 3.088 123.430 120.400 -0.098 0.000 2.468 4002 K HA 0.782 5.101 4.320 -0.001 0.000 0.252 4002 K C -1.759 174.737 176.600 -0.173 0.000 0.932 4002 K CA -0.933 55.280 56.287 -0.123 0.000 0.794 4002 K CB 3.058 35.513 32.500 -0.074 0.000 1.241 4002 K HN 0.457 nan 8.250 nan 0.000 0.428 4003 V N 2.504 122.281 119.914 -0.227 0.000 2.443 4003 V HA 0.220 4.339 4.120 -0.001 0.000 0.293 4003 V C 0.060 176.063 176.094 -0.151 0.000 1.021 4003 V CA -0.876 61.268 62.300 -0.259 0.000 0.848 4003 V CB 1.002 32.499 31.823 -0.543 0.000 0.998 4003 V HN 0.969 nan 8.190 nan 0.000 0.424 4004 N N 3.684 122.332 118.700 -0.086 0.000 2.735 4004 N HA -0.236 4.504 4.740 -0.001 0.000 0.248 4004 N C 1.114 176.596 175.510 -0.046 0.000 1.083 4004 N CA 0.532 53.552 53.050 -0.050 0.000 0.703 4004 N CB -0.695 37.767 38.487 -0.042 0.000 1.005 4004 N HN 1.433 nan 8.380 nan 0.000 0.550 4005 G N -2.066 106.704 108.800 -0.051 0.000 2.184 4005 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.264 4005 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.264 4005 G C 0.093 174.966 174.900 -0.045 0.000 0.975 4005 G CA 0.415 45.491 45.100 -0.040 0.000 0.642 4005 G HN 0.390 nan 8.290 nan 0.000 0.536 4006 V N 0.825 120.700 119.914 -0.066 0.000 2.547 4006 V HA 0.522 4.642 4.120 -0.001 0.000 0.299 4006 V C 0.439 176.481 176.094 -0.086 0.000 1.040 4006 V CA -1.237 61.024 62.300 -0.064 0.000 0.913 4006 V CB 1.930 33.715 31.823 -0.063 0.000 0.992 4006 V HN 0.243 nan 8.190 nan 0.000 0.449 4007 E N 2.498 122.662 120.200 -0.060 0.000 2.324 4007 E HA 0.236 4.586 4.350 -0.001 0.000 0.271 4007 E C -1.032 175.523 176.600 -0.076 0.000 1.028 4007 E CA 0.081 56.444 56.400 -0.061 0.000 0.890 4007 E CB 1.538 31.218 29.700 -0.033 0.000 1.004 4007 E HN 0.430 nan 8.360 nan 0.000 0.431 4008 V N 4.714 124.564 119.914 -0.105 0.000 2.325 4008 V HA 0.099 4.219 4.120 -0.001 0.000 0.280 4008 V C 0.399 176.453 176.094 -0.066 0.000 1.016 4008 V CA -0.739 61.492 62.300 -0.117 0.000 0.818 4008 V CB 1.266 32.943 31.823 -0.243 0.000 1.019 4008 V HN 0.601 nan 8.190 nan 0.000 0.434 4009 E N 3.603 123.781 120.200 -0.037 0.000 2.558 4009 E HA -0.050 4.300 4.350 -0.001 0.000 0.255 4009 E C 0.080 176.672 176.600 -0.013 0.000 0.968 4009 E CA 0.108 56.495 56.400 -0.022 0.000 0.939 4009 E CB 0.555 30.242 29.700 -0.021 0.000 0.921 4009 E HN 0.663 nan 8.360 nan 0.000 0.477 4010 E N 3.653 123.856 120.200 0.004 0.000 1.999 4010 E HA 0.025 4.375 4.350 -0.001 0.000 0.296 4010 E C -0.157 176.472 176.600 0.049 0.000 1.187 4010 E CA -0.013 56.407 56.400 0.033 0.000 1.229 4010 E CB 0.730 30.452 29.700 0.037 0.000 1.131 4010 E HN 0.314 nan 8.360 nan 0.000 0.478 4011 T N 0.645 115.219 114.554 0.033 0.000 2.645 4011 T HA 0.683 5.033 4.350 -0.001 0.000 0.273 4011 T C -1.442 173.313 174.700 0.091 0.000 0.960 4011 T CA -0.711 61.400 62.100 0.018 0.000 1.051 4011 T CB 0.709 69.481 68.868 -0.161 0.000 1.366 4011 T HN 0.274 nan 8.240 nan 0.000 0.536 4012 F N -0.328 119.595 119.950 -0.043 0.000 2.629 4012 F HA 0.927 5.454 4.527 -0.000 0.000 0.316 4012 F C -0.657 175.098 175.800 -0.074 0.000 1.081 4012 F CA -1.568 56.407 58.000 -0.041 0.000 0.954 4012 F CB 0.988 39.973 39.000 -0.024 0.000 1.337 4012 F HN 0.644 nan 8.300 nan 0.000 0.474 4013 A N 0.919 123.840 122.820 0.168 0.000 2.324 4013 A HA 0.597 4.917 4.320 -0.001 0.000 0.330 4013 A C -0.954 176.753 177.584 0.207 0.000 1.165 4013 A CA -0.589 51.486 52.037 0.063 0.000 0.813 4013 A CB 1.047 20.079 19.000 0.052 0.000 1.197 4013 A HN 0.883 nan 8.150 nan 0.000 0.484 4014 E N 1.899 122.181 120.200 0.137 0.000 2.149 4014 E HA 0.558 4.908 4.350 -0.001 0.000 0.255 4014 E C -0.013 176.417 176.600 -0.283 0.000 0.888 4014 E CA -0.489 55.951 56.400 0.066 0.000 0.742 4014 E CB 0.968 30.805 29.700 0.228 0.000 1.164 4014 E HN 0.849 nan 8.360 nan 0.000 0.422 4015 A N 3.604 126.244 122.820 -0.300 0.000 2.274 4015 A HA 0.759 5.079 4.320 -0.001 0.000 0.297 4015 A C -0.865 176.261 177.584 -0.763 0.000 1.191 4015 A CA -0.337 51.442 52.037 -0.431 0.000 0.889 4015 A CB 0.434 19.355 19.000 -0.131 0.000 1.294 4015 A HN 0.574 nan 8.150 nan 0.000 0.506 4016 F N -1.508 118.481 119.950 0.066 0.000 2.650 4016 F HA 0.360 4.887 4.527 -0.000 0.000 0.320 4016 F C -0.252 175.552 175.800 0.007 0.000 1.091 4016 F CA -0.799 57.249 58.000 0.081 0.000 0.962 4016 F CB 1.296 40.312 39.000 0.026 0.000 1.363 4016 F HN 0.402 nan 8.300 nan 0.000 0.482 4017 D N 1.537 122.116 120.400 0.298 0.000 2.304 4017 D HA 0.548 5.188 4.640 -0.001 0.000 0.247 4017 D C -0.683 175.690 176.300 0.122 0.000 1.089 4017 D CA 0.364 54.474 54.000 0.183 0.000 0.910 4017 D CB 2.012 42.947 40.800 0.226 0.000 1.199 4017 D HN 0.452 nan 8.370 nan 0.000 0.426 4018 I N 0.471 121.090 120.570 0.081 0.000 2.882 4018 I HA 0.113 4.283 4.170 -0.001 0.000 0.298 4018 I C -1.417 174.752 176.117 0.086 0.000 1.462 4018 I CA -0.860 60.481 61.300 0.068 0.000 1.000 4018 I CB 1.905 39.934 38.000 0.049 0.000 1.340 4018 I HN -0.038 nan 8.210 nan 0.000 0.462 4019 K N 6.624 127.087 120.400 0.105 0.000 2.205 4019 K HA 0.618 4.938 4.320 -0.001 0.000 0.279 4019 K C -1.000 175.679 176.600 0.132 0.000 1.027 4019 K CA -0.254 56.123 56.287 0.150 0.000 0.932 4019 K CB 1.299 33.891 32.500 0.153 0.000 1.032 4019 K HN 0.463 nan 8.250 nan 0.000 0.466 4020 I N 1.361 122.029 120.570 0.163 0.000 2.534 4020 I HA 0.322 4.491 4.170 -0.001 0.000 0.288 4020 I C -0.586 175.634 176.117 0.173 0.000 1.077 4020 I CA -1.020 60.359 61.300 0.131 0.000 1.051 4020 I CB 2.189 40.247 38.000 0.095 0.000 1.234 4020 I HN 0.526 nan 8.210 nan 0.000 0.425 4021 A N 6.168 129.073 122.820 0.142 0.000 2.324 4021 A HA 0.764 5.084 4.320 -0.001 0.000 0.330 4021 A C -0.530 177.133 177.584 0.132 0.000 1.165 4021 A CA -0.612 51.521 52.037 0.160 0.000 0.813 4021 A CB 1.254 20.324 19.000 0.117 0.000 1.197 4021 A HN 0.790 nan 8.150 nan 0.000 0.484 4022 R N 2.110 122.697 120.500 0.145 0.000 2.360 4022 R HA 0.596 4.936 4.340 -0.001 0.000 0.318 4022 R C -1.753 174.666 176.300 0.198 0.000 0.950 4022 R CA -0.241 55.954 56.100 0.158 0.000 0.837 4022 R CB 1.276 31.652 30.300 0.127 0.000 1.165 4022 R HN 0.510 nan 8.270 nan 0.000 0.458 4023 V N 5.664 125.705 119.914 0.212 0.000 2.555 4023 V HA 0.402 4.521 4.120 -0.001 0.000 0.302 4023 V C -0.731 175.503 176.094 0.233 0.000 1.038 4023 V CA -1.010 61.412 62.300 0.204 0.000 0.887 4023 V CB 1.695 33.598 31.823 0.134 0.000 0.991 4023 V HN 0.607 nan 8.190 nan 0.000 0.434 4024 L N 6.271 127.615 121.223 0.201 0.000 2.296 4024 L HA 0.691 5.031 4.340 -0.001 0.000 0.286 4024 L C -0.694 176.235 176.870 0.098 0.000 1.023 4024 L CA 0.246 55.104 54.840 0.029 0.000 0.812 4024 L CB 0.996 43.027 42.059 -0.047 0.000 1.223 4024 L HN 0.559 nan 8.230 nan 0.000 0.421 4025 I N 4.599 125.211 120.570 0.070 0.000 2.436 4025 I HA 0.477 4.646 4.170 -0.001 0.000 0.289 4025 I C -0.113 176.093 176.117 0.148 0.000 1.010 4025 I CA -0.449 60.924 61.300 0.123 0.000 1.098 4025 I CB 2.025 40.094 38.000 0.115 0.000 1.266 4025 I HN 0.739 nan 8.210 nan 0.000 0.434 4026 T N 1.707 116.375 114.554 0.190 0.000 2.930 4026 T HA 0.937 5.287 4.350 -0.001 0.000 0.290 4026 T C -0.153 174.660 174.700 0.189 0.000 1.052 4026 T CA -0.738 61.473 62.100 0.186 0.000 1.017 4026 T CB 2.476 71.481 68.868 0.229 0.000 1.137 4026 T HN 0.812 nan 8.240 nan 0.000 0.511 4027 G N -0.809 108.104 108.800 0.188 0.000 2.731 4027 G HA2 0.416 4.376 3.960 -0.001 0.000 0.309 4027 G HA3 0.416 4.376 3.960 -0.001 0.000 0.309 4027 G C -0.086 174.992 174.900 0.297 0.000 1.273 4027 G CA -0.840 44.390 45.100 0.216 0.000 0.798 4027 G HN 0.736 nan 8.290 nan 0.000 0.509 4028 Y N 0.653 121.055 120.300 0.168 0.000 2.097 4028 Y HA -0.071 4.479 4.550 -0.001 0.000 0.282 4028 Y C 1.409 177.390 175.900 0.134 0.000 1.152 4028 Y CA 1.612 59.803 58.100 0.152 0.000 1.136 4028 Y CB 0.267 38.857 38.460 0.217 0.000 0.975 4028 Y HN 0.666 nan 8.280 nan 0.000 0.498 4029 D N -4.716 115.920 120.400 0.393 0.000 2.752 4029 D HA 0.076 4.715 4.640 -0.001 0.000 0.313 4029 D C 0.022 176.418 176.300 0.160 0.000 1.225 4029 D CA -0.725 53.367 54.000 0.153 0.000 0.976 4029 D CB -0.336 40.596 40.800 0.219 0.000 1.443 4029 D HN -0.032 nan 8.370 nan 0.000 0.515 4030 Y N -1.353 119.071 120.300 0.207 0.000 2.274 4030 Y HA -0.187 4.363 4.550 -0.001 0.000 0.290 4030 Y C 2.120 178.224 175.900 0.340 0.000 1.145 4030 Y CA 1.195 59.428 58.100 0.221 0.000 1.203 4030 Y CB -0.272 38.272 38.460 0.140 0.000 0.984 4030 Y HN 0.509 nan 8.280 nan 0.000 0.533 4031 Y N -0.888 119.575 120.300 0.271 0.000 2.114 4031 Y HA -0.307 4.242 4.550 -0.001 0.000 0.284 4031 Y C 1.813 177.768 175.900 0.092 0.000 1.143 4031 Y CA 1.490 59.637 58.100 0.078 0.000 1.135 4031 Y CB -0.745 37.575 38.460 -0.233 0.000 0.980 4031 Y HN 0.092 nan 8.280 nan 0.000 0.499 4032 W N -0.007 121.392 121.300 0.165 0.000 2.388 4032 W HA -0.099 4.561 4.660 -0.001 0.000 0.294 4032 W C 2.653 179.185 176.519 0.021 0.000 1.212 4032 W CA 1.230 58.578 57.345 0.005 0.000 1.271 4032 W CB -0.498 29.015 29.460 0.088 0.000 1.126 4032 W HN 0.169 nan 8.180 nan 0.000 0.535 4033 A N -0.545 122.488 122.820 0.354 0.000 1.898 4033 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 4033 A C 1.556 179.317 177.584 0.294 0.000 1.181 4033 A CA 1.402 53.636 52.037 0.328 0.000 0.620 4033 A CB -1.389 17.847 19.000 0.392 0.000 0.819 4033 A HN 0.507 nan 8.150 nan 0.000 0.442 4034 W N 0.713 122.116 121.300 0.172 0.000 2.358 4034 W HA -0.185 4.474 4.660 -0.001 0.000 0.303 4034 W C 1.922 178.322 176.519 -0.199 0.000 1.208 4034 W CA 2.190 59.463 57.345 -0.121 0.000 1.274 4034 W CB -0.441 28.926 29.460 -0.156 0.000 1.138 4034 W HN 0.097 nan 8.180 nan 0.000 0.515 4035 V N 1.582 121.359 119.914 -0.229 0.000 2.278 4035 V HA -0.394 3.726 4.120 -0.001 0.000 0.251 4035 V C 2.494 178.357 176.094 -0.385 0.000 1.062 4035 V CA 2.546 64.611 62.300 -0.393 0.000 1.038 4035 V CB -1.768 29.937 31.823 -0.196 0.000 0.646 4035 V HN 0.386 nan 8.190 nan 0.000 0.447 4036 A N -0.483 122.213 122.820 -0.207 0.000 1.854 4036 A HA -0.031 4.289 4.320 -0.001 0.000 0.214 4036 A C 2.447 179.890 177.584 -0.235 0.000 1.192 4036 A CA 1.953 53.891 52.037 -0.166 0.000 0.611 4036 A CB -0.951 18.014 19.000 -0.059 0.000 0.832 4036 A HN 0.589 nan 8.150 nan 0.000 0.442 4037 A N 0.481 123.150 122.820 -0.252 0.000 1.892 4037 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 4037 A C 1.979 179.322 177.584 -0.402 0.000 1.188 4037 A CA 2.477 54.355 52.037 -0.264 0.000 0.631 4037 A CB -0.955 17.894 19.000 -0.251 0.000 0.822 4037 A HN 0.668 nan 8.150 nan 0.000 0.447 4038 N N -0.402 117.854 118.700 -0.740 0.000 2.043 4038 N HA -0.221 4.519 4.740 -0.001 0.000 0.193 4038 N C 1.741 176.988 175.510 -0.437 0.000 1.037 4038 N CA 2.058 54.641 53.050 -0.778 0.000 0.851 4038 N CB -0.287 37.251 38.487 -1.581 0.000 1.027 4038 N HN 0.493 nan 8.380 nan 0.000 0.422 4039 E N -0.033 119.933 120.200 -0.391 0.000 2.077 4039 E HA -0.023 4.327 4.350 -0.001 0.000 0.193 4039 E C 1.713 178.220 176.600 -0.154 0.000 0.989 4039 E CA 1.523 57.788 56.400 -0.226 0.000 0.800 4039 E CB -0.655 28.932 29.700 -0.188 0.000 0.746 4039 E HN 0.450 nan 8.360 nan 0.000 0.452 4040 A N -0.417 122.309 122.820 -0.157 0.000 2.067 4040 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 4040 A C 2.164 179.698 177.584 -0.084 0.000 1.158 4040 A CA 1.910 53.885 52.037 -0.103 0.000 0.661 4040 A CB -0.726 18.220 19.000 -0.090 0.000 0.801 4040 A HN 0.430 nan 8.150 nan 0.000 0.452 4041 T N -3.543 110.947 114.554 -0.108 0.000 3.054 4041 T HA 0.414 4.764 4.350 -0.001 0.000 0.255 4041 T C 0.989 175.650 174.700 -0.065 0.000 1.035 4041 T CA 0.354 62.406 62.100 -0.081 0.000 0.941 4041 T CB 0.023 68.841 68.868 -0.084 0.000 1.026 4041 T HN 0.375 nan 8.240 nan 0.000 0.533 4042 G N 0.957 109.724 108.800 -0.056 0.000 2.683 4042 G HA2 0.361 4.321 3.960 -0.001 0.000 0.260 4042 G HA3 0.361 4.321 3.960 -0.001 0.000 0.260 4042 G C -0.053 174.898 174.900 0.084 0.000 1.238 4042 G CA -0.718 44.380 45.100 -0.004 0.000 0.934 4042 G HN 0.381 nan 8.290 nan 0.000 0.534 4043 F N -0.604 119.295 119.950 -0.086 0.000 2.783 4043 F HA -0.157 4.370 4.527 -0.000 0.000 0.222 4043 F C 0.807 176.553 175.800 -0.091 0.000 1.028 4043 F CA 0.761 58.711 58.000 -0.084 0.000 0.862 4043 F CB -0.917 38.043 39.000 -0.067 0.000 0.744 4043 F HN 0.897 nan 8.300 nan 0.000 0.850 4044 G N 0.960 109.698 108.800 -0.104 0.000 4.677 4044 G HA2 0.346 4.306 3.960 -0.001 0.000 0.225 4044 G HA3 0.346 4.306 3.960 -0.001 0.000 0.225 4044 G C 0.609 175.380 174.900 -0.215 0.000 0.876 4044 G CA 0.217 45.194 45.100 -0.206 0.000 0.652 4044 G HN 0.717 nan 8.290 nan 0.000 0.481 4045 T N -3.057 111.311 114.554 -0.310 0.000 2.983 4045 T HA 0.385 4.735 4.350 -0.001 0.000 0.250 4045 T C 1.097 175.482 174.700 -0.525 0.000 1.037 4045 T CA 0.826 62.580 62.100 -0.577 0.000 1.142 4045 T CB 0.539 68.826 68.868 -0.968 0.000 0.876 4045 T HN 0.577 nan 8.240 nan 0.000 0.455 4046 S N 0.167 115.659 115.700 -0.348 0.000 2.540 4046 S HA 0.472 4.942 4.470 -0.001 0.000 0.275 4046 S C 0.683 175.191 174.600 -0.153 0.000 1.123 4046 S CA -0.342 57.757 58.200 -0.169 0.000 0.907 4046 S CB 1.975 65.133 63.200 -0.069 0.000 1.081 4046 S HN 0.562 nan 8.310 nan 0.000 0.476 4047 V N 3.587 123.424 119.914 -0.129 0.000 3.305 4047 V HA 0.167 4.286 4.120 -0.001 0.000 0.269 4047 V C 1.691 177.704 176.094 -0.135 0.000 1.157 4047 V CA 1.074 63.273 62.300 -0.168 0.000 1.157 4047 V CB -1.203 30.492 31.823 -0.213 0.000 0.772 4047 V HN 0.835 nan 8.190 nan 0.000 0.498 4048 I N -0.437 120.080 120.570 -0.090 0.000 2.286 4048 I HA -0.080 4.089 4.170 -0.001 0.000 0.248 4048 I C 2.110 178.201 176.117 -0.043 0.000 1.115 4048 I CA 1.988 63.255 61.300 -0.055 0.000 1.392 4048 I CB 0.012 38.004 38.000 -0.014 0.000 1.065 4048 I HN 0.452 nan 8.210 nan 0.000 0.418 4049 M N -1.209 118.360 119.600 -0.052 0.000 2.541 4049 M HA 0.254 4.734 4.480 -0.001 0.000 0.429 4049 M C -0.779 175.479 176.300 -0.070 0.000 1.133 4049 M CA -0.169 55.119 55.300 -0.020 0.000 0.902 4049 M CB 0.434 33.057 32.600 0.040 0.000 1.712 4049 M HN -0.059 nan 8.290 nan 0.000 0.577 4050 C N 0.417 119.582 119.300 -0.226 0.000 2.529 4050 C HA 0.568 5.028 4.460 -0.001 0.000 0.329 4050 C C -1.169 173.548 174.990 -0.454 0.000 1.194 4050 C CA -0.782 57.889 59.018 -0.579 0.000 1.779 4050 C CB 1.831 29.239 27.740 -0.553 0.000 2.322 4050 C HN 0.318 nan 8.230 nan 0.000 0.500 4051 P HA 0.078 nan 4.420 nan 0.000 0.228 4051 P C 0.061 177.289 177.300 -0.120 0.000 1.151 4051 P CA 1.203 64.151 63.100 -0.253 0.000 0.770 4051 P CB 0.213 31.768 31.700 -0.241 0.000 0.786 4052 A N -1.742 120.960 122.820 -0.196 0.000 2.415 4052 A HA 0.399 4.719 4.320 -0.001 0.000 0.294 4052 A C -1.662 175.833 177.584 -0.148 0.000 1.019 4052 A CA -0.721 51.257 52.037 -0.098 0.000 0.603 4052 A CB 0.421 19.410 19.000 -0.019 0.000 1.382 4052 A HN -0.129 nan 8.150 nan 0.000 0.483 4053 E N -0.335 119.811 120.200 -0.091 0.000 2.165 4053 E HA 0.635 4.985 4.350 -0.001 0.000 0.266 4053 E C -0.275 176.300 176.600 -0.042 0.000 0.889 4053 E CA -0.260 56.090 56.400 -0.082 0.000 0.756 4053 E CB 1.921 31.593 29.700 -0.047 0.000 1.131 4053 E HN 1.128 nan 8.360 nan 0.000 0.411 4054 A N 2.317 125.108 122.820 -0.049 0.000 2.564 4054 A HA 1.000 5.320 4.320 -0.001 0.000 0.288 4054 A C -0.552 177.025 177.584 -0.012 0.000 1.164 4054 A CA -0.234 51.791 52.037 -0.021 0.000 0.712 4054 A CB 2.117 21.097 19.000 -0.033 0.000 1.303 4054 A HN 0.660 nan 8.150 nan 0.000 0.418 4055 G N -1.055 107.747 108.800 0.003 0.000 2.338 4055 G HA2 0.496 4.456 3.960 -0.001 0.000 0.295 4055 G HA3 0.496 4.456 3.960 -0.001 0.000 0.295 4055 G C -1.480 173.436 174.900 0.026 0.000 1.461 4055 G CA -0.717 44.389 45.100 0.009 0.000 0.817 4055 G HN 0.795 nan 8.290 nan 0.000 0.556 4056 I N 1.080 121.663 120.570 0.023 0.000 2.371 4056 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 4056 I C 1.315 177.501 176.117 0.114 0.000 1.028 4056 I CA -0.280 61.049 61.300 0.049 0.000 1.345 4056 I CB 1.863 39.847 38.000 -0.028 0.000 1.407 4056 I HN 0.886 nan 8.210 nan 0.000 0.501 4057 E N 6.645 126.949 120.200 0.174 0.000 2.035 4057 E HA 0.028 4.378 4.350 -0.001 0.000 0.191 4057 E C -0.137 176.592 176.600 0.214 0.000 0.966 4057 E CA 0.835 57.341 56.400 0.177 0.000 0.823 4057 E CB 0.524 30.331 29.700 0.178 0.000 0.791 4057 E HN 0.604 nan 8.360 nan 0.000 0.459 4058 I N -2.055 118.703 120.570 0.312 0.000 3.093 4058 I HA 0.332 4.502 4.170 -0.001 0.000 0.308 4058 I C -0.836 175.513 176.117 0.386 0.000 1.303 4058 I CA -1.178 60.306 61.300 0.307 0.000 0.975 4058 I CB 1.535 39.660 38.000 0.207 0.000 1.286 4058 I HN -0.163 nan 8.210 nan 0.000 0.459 4059 K N 2.304 122.833 120.400 0.214 0.000 2.295 4059 K HA 0.732 5.052 4.320 -0.001 0.000 0.270 4059 K C -0.664 175.953 176.600 0.028 0.000 1.011 4059 K CA -0.095 56.120 56.287 -0.120 0.000 0.953 4059 K CB 0.828 33.143 32.500 -0.308 0.000 0.956 4059 K HN 0.970 nan 8.250 nan 0.000 0.477 4060 A N 4.479 127.280 122.820 -0.032 0.000 2.291 4060 A HA 0.309 4.628 4.320 -0.001 0.000 0.311 4060 A C -1.003 176.646 177.584 0.109 0.000 1.224 4060 A CA -0.868 51.207 52.037 0.063 0.000 0.821 4060 A CB 0.568 19.457 19.000 -0.185 0.000 1.172 4060 A HN 0.793 nan 8.150 nan 0.000 0.494 4061 K N 3.236 123.713 120.400 0.127 0.000 2.295 4061 K HA 0.237 4.557 4.320 -0.001 0.000 0.270 4061 K C -1.837 174.790 176.600 0.045 0.000 1.011 4061 K CA -1.478 54.883 56.287 0.122 0.000 0.953 4061 K CB 0.806 33.367 32.500 0.102 0.000 0.956 4061 K HN 0.311 nan 8.250 nan 0.000 0.477 4062 P HA -0.226 nan 4.420 nan 0.000 0.217 4062 P C 0.801 178.090 177.300 -0.018 0.000 1.148 4062 P CA 1.308 64.389 63.100 -0.031 0.000 0.828 4062 P CB 0.160 31.831 31.700 -0.047 0.000 0.783 4063 S N -0.571 115.131 115.700 0.003 0.000 2.547 4063 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 4063 S C 1.286 175.889 174.600 0.005 0.000 0.980 4063 S CA 0.778 58.980 58.200 0.002 0.000 0.941 4063 S CB -0.985 62.222 63.200 0.013 0.000 0.763 4063 S HN 0.422 nan 8.310 nan 0.000 0.532 4064 E N 0.740 120.949 120.200 0.015 0.000 2.660 4064 E HA 0.118 4.468 4.350 -0.001 0.000 0.216 4064 E C -0.116 176.491 176.600 0.011 0.000 0.986 4064 E CA -0.232 56.187 56.400 0.031 0.000 1.037 4064 E CB 0.263 30.013 29.700 0.083 0.000 1.041 4064 E HN 0.490 nan 8.360 nan 0.000 0.480 4065 T N -1.731 112.792 114.554 -0.052 0.000 2.925 4065 T HA 0.377 4.727 4.350 -0.001 0.000 0.285 4065 T C -2.101 172.457 174.700 -0.236 0.000 1.021 4065 T CA -2.082 59.932 62.100 -0.143 0.000 1.042 4065 T CB 1.950 70.732 68.868 -0.142 0.000 1.037 4065 T HN -0.327 nan 8.240 nan 0.000 0.481 4066 P HA -0.060 nan 4.420 nan 0.000 0.218 4066 P C 0.856 177.925 177.300 -0.384 0.000 1.148 4066 P CA 1.058 63.864 63.100 -0.490 0.000 0.822 4066 P CB 0.042 31.206 31.700 -0.892 0.000 0.784 4067 D N -2.791 117.371 120.400 -0.396 0.000 2.379 4067 D HA 0.141 4.781 4.640 -0.001 0.000 0.208 4067 D C 1.343 177.603 176.300 -0.068 0.000 1.065 4067 D CA 0.519 54.438 54.000 -0.134 0.000 0.848 4067 D CB -0.779 40.044 40.800 0.038 0.000 0.949 4067 D HN 0.170 nan 8.370 nan 0.000 0.509 4068 G N 0.440 109.186 108.800 -0.091 0.000 2.143 4068 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.249 4068 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.249 4068 G C 0.092 174.969 174.900 -0.039 0.000 0.981 4068 G CA -0.023 45.044 45.100 -0.055 0.000 0.665 4068 G HN 0.459 nan 8.290 nan 0.000 0.528 4069 R N 0.621 121.104 120.500 -0.028 0.000 2.732 4069 R HA 0.546 4.885 4.340 -0.001 0.000 0.278 4069 R C -2.400 173.864 176.300 -0.060 0.000 0.976 4069 R CA -1.984 54.105 56.100 -0.019 0.000 0.963 4069 R CB 1.870 32.203 30.300 0.054 0.000 1.150 4069 R HN 0.110 nan 8.270 nan 0.000 0.478 4070 P HA 0.132 nan 4.420 nan 0.000 0.270 4070 P C -0.396 176.838 177.300 -0.111 0.000 1.223 4070 P CA 0.054 62.980 63.100 -0.290 0.000 0.785 4070 P CB 1.083 32.231 31.700 -0.919 0.000 0.923 4071 G N -0.026 108.753 108.800 -0.036 0.000 2.570 4071 G HA2 0.564 4.524 3.960 -0.001 0.000 0.310 4071 G HA3 0.564 4.524 3.960 -0.001 0.000 0.310 4071 G C -2.284 172.530 174.900 -0.144 0.000 1.266 4071 G CA -0.483 44.623 45.100 0.011 0.000 0.825 4071 G HN 0.414 nan 8.290 nan 0.000 0.483 4072 Y N -1.353 118.969 120.300 0.037 0.000 2.544 4072 Y HA 0.572 5.122 4.550 -0.001 0.000 0.342 4072 Y C -1.164 174.684 175.900 -0.088 0.000 1.062 4072 Y CA -0.667 57.455 58.100 0.036 0.000 1.023 4072 Y CB 2.438 40.969 38.460 0.118 0.000 1.308 4072 Y HN 0.533 nan 8.280 nan 0.000 0.457 4073 Y N 3.078 123.553 120.300 0.292 0.000 2.323 4073 Y HA 0.624 5.173 4.550 -0.000 0.000 0.331 4073 Y C -0.073 175.929 175.900 0.170 0.000 1.092 4073 Y CA -0.397 57.820 58.100 0.195 0.000 1.150 4073 Y CB 1.070 39.619 38.460 0.148 0.000 1.200 4073 Y HN 0.308 nan 8.280 nan 0.000 0.472 4074 I N 2.301 123.038 120.570 0.278 0.000 2.892 4074 I HA 0.360 4.530 4.170 -0.001 0.000 0.306 4074 I C -0.935 175.273 176.117 0.151 0.000 1.078 4074 I CA -1.020 60.381 61.300 0.169 0.000 1.032 4074 I CB 2.402 40.460 38.000 0.097 0.000 1.229 4074 I HN 0.478 nan 8.210 nan 0.000 0.435 4075 Q N 4.645 124.508 119.800 0.105 0.000 2.356 4075 Q HA 0.659 4.998 4.340 -0.001 0.000 0.270 4075 Q C -1.401 174.634 176.000 0.059 0.000 1.058 4075 Q CA -0.647 55.209 55.803 0.089 0.000 0.802 4075 Q CB 3.379 32.167 28.738 0.083 0.000 1.303 4075 Q HN 0.452 nan 8.270 nan 0.000 0.444 4076 I N 1.971 122.575 120.570 0.057 0.000 2.466 4076 I HA 0.453 4.622 4.170 -0.001 0.000 0.289 4076 I C -0.824 175.321 176.117 0.046 0.000 1.026 4076 I CA -0.765 60.556 61.300 0.034 0.000 1.078 4076 I CB 1.526 39.539 38.000 0.022 0.000 1.249 4076 I HN 0.618 nan 8.210 nan 0.000 0.429 4077 C N 4.076 123.400 119.300 0.040 0.000 2.561 4077 C HA 0.763 5.223 4.460 -0.001 0.000 0.319 4077 C C -0.269 174.769 174.990 0.080 0.000 1.198 4077 C CA -0.821 58.231 59.018 0.056 0.000 1.665 4077 C CB 1.017 28.781 27.740 0.040 0.000 2.258 4077 C HN 0.802 nan 8.230 nan 0.000 0.493 4078 H N 0.507 119.563 119.070 -0.023 0.000 3.046 4078 H HA 0.369 4.925 4.556 -0.001 0.000 0.361 4078 H C 0.531 175.847 175.328 -0.020 0.000 1.235 4078 H CA -0.730 55.294 56.048 -0.039 0.000 1.146 4078 H CB 1.035 30.760 29.762 -0.061 0.000 1.859 4078 H HN 0.463 nan 8.280 nan 0.000 0.548 4079 M N 0.971 120.417 119.600 -0.257 0.000 2.296 4079 M HA -0.003 4.477 4.480 -0.001 0.000 0.265 4079 M C 0.544 176.909 176.300 0.108 0.000 1.064 4079 M CA 0.909 56.169 55.300 -0.067 0.000 1.109 4079 M CB -1.063 31.440 32.600 -0.162 0.000 1.396 4079 M HN 0.563 nan 8.290 nan 0.000 0.430 4080 S N -1.229 114.670 115.700 0.331 0.000 2.634 4080 S HA 0.453 4.923 4.470 -0.001 0.000 0.296 4080 S C 0.694 175.337 174.600 0.073 0.000 1.104 4080 S CA -0.970 57.340 58.200 0.184 0.000 0.920 4080 S CB 2.735 66.022 63.200 0.144 0.000 1.111 4080 S HN 0.090 nan 8.310 nan 0.000 0.493 4081 K N 1.097 121.495 120.400 -0.003 0.000 1.978 4081 K HA -0.112 4.208 4.320 -0.001 0.000 0.214 4081 K C 1.946 178.433 176.600 -0.188 0.000 1.049 4081 K CA 1.749 57.963 56.287 -0.122 0.000 0.939 4081 K CB -0.419 32.050 32.500 -0.052 0.000 0.721 4081 K HN 0.594 nan 8.250 nan 0.000 0.441 4082 K N -0.019 120.303 120.400 -0.130 0.000 2.089 4082 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 4082 K C 2.278 178.718 176.600 -0.266 0.000 1.048 4082 K CA 1.522 57.718 56.287 -0.152 0.000 0.926 4082 K CB -0.414 32.031 32.500 -0.092 0.000 0.714 4082 K HN 0.344 nan 8.250 nan 0.000 0.448 4083 G N 1.494 110.039 108.800 -0.425 0.000 2.418 4083 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 4083 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 4083 G C 1.430 175.819 174.900 -0.851 0.000 1.158 4083 G CA 0.529 45.015 45.100 -1.023 0.000 0.771 4083 G HN 0.148 nan 8.290 nan 0.000 0.545 4084 L N 0.710 121.619 121.223 -0.524 0.000 2.027 4084 L HA 0.080 4.420 4.340 -0.001 0.000 0.206 4084 L C 2.584 179.312 176.870 -0.236 0.000 1.074 4084 L CA 2.501 57.180 54.840 -0.269 0.000 0.745 4084 L CB -0.726 41.208 42.059 -0.208 0.000 0.898 4084 L HN 0.436 nan 8.230 nan 0.000 0.433 4085 E N -0.565 119.483 120.200 -0.254 0.000 2.085 4085 E HA -0.314 4.036 4.350 -0.001 0.000 0.194 4085 E C 2.087 178.609 176.600 -0.130 0.000 0.994 4085 E CA 1.518 57.813 56.400 -0.173 0.000 0.801 4085 E CB -0.193 29.417 29.700 -0.149 0.000 0.743 4085 E HN 0.695 nan 8.360 nan 0.000 0.453 4086 E N -0.154 119.947 120.200 -0.165 0.000 2.038 4086 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 4086 E C 2.192 178.726 176.600 -0.111 0.000 1.000 4086 E CA 1.306 57.626 56.400 -0.133 0.000 0.803 4086 E CB 0.022 29.619 29.700 -0.171 0.000 0.750 4086 E HN 0.256 nan 8.360 nan 0.000 0.448 4087 Q N 0.224 119.941 119.800 -0.138 0.000 2.170 4087 Q HA -0.108 4.231 4.340 -0.001 0.000 0.203 4087 Q C 2.439 178.404 176.000 -0.059 0.000 0.976 4087 Q CA 0.851 56.601 55.803 -0.088 0.000 0.858 4087 Q CB -0.142 28.551 28.738 -0.076 0.000 0.907 4087 Q HN 0.437 nan 8.270 nan 0.000 0.433 4088 L N -0.305 120.883 121.223 -0.058 0.000 2.056 4088 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 4088 L C 2.243 179.103 176.870 -0.016 0.000 1.078 4088 L CA 0.457 55.281 54.840 -0.026 0.000 0.749 4088 L CB -0.362 41.687 42.059 -0.017 0.000 0.901 4088 L HN 0.184 nan 8.230 nan 0.000 0.433 4089 L N -0.247 120.962 121.223 -0.023 0.000 2.046 4089 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 4089 L C 2.600 179.456 176.870 -0.023 0.000 1.077 4089 L CA 2.092 56.925 54.840 -0.011 0.000 0.747 4089 L CB -0.767 41.285 42.059 -0.011 0.000 0.896 4089 L HN 0.176 nan 8.230 nan 0.000 0.432 4090 A N -1.022 121.778 122.820 -0.033 0.000 1.874 4090 A HA -0.138 4.182 4.320 -0.001 0.000 0.214 4090 A C 2.410 179.968 177.584 -0.042 0.000 1.189 4090 A CA 1.251 53.266 52.037 -0.037 0.000 0.615 4090 A CB -0.408 18.572 19.000 -0.034 0.000 0.830 4090 A HN 0.354 nan 8.150 nan 0.000 0.443 4091 R N -0.408 120.068 120.500 -0.039 0.000 2.081 4091 R HA -0.003 4.337 4.340 -0.001 0.000 0.235 4091 R C 2.026 178.297 176.300 -0.049 0.000 1.131 4091 R CA 1.463 57.537 56.100 -0.042 0.000 0.960 4091 R CB -0.424 29.854 30.300 -0.038 0.000 0.856 4091 R HN 0.481 nan 8.270 nan 0.000 0.436 4092 L N -1.056 120.147 121.223 -0.032 0.000 2.095 4092 L HA 0.017 4.357 4.340 -0.001 0.000 0.204 4092 L C 2.479 179.313 176.870 -0.060 0.000 1.080 4092 L CA 1.220 56.048 54.840 -0.021 0.000 0.759 4092 L CB -0.674 41.403 42.059 0.029 0.000 0.914 4092 L HN 0.354 nan 8.230 nan 0.000 0.439 4093 G N -1.060 107.703 108.800 -0.062 0.000 2.471 4093 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 4093 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 4093 G C 1.544 176.336 174.900 -0.180 0.000 1.125 4093 G CA 0.257 45.287 45.100 -0.117 0.000 0.775 4093 G HN 0.275 nan 8.290 nan 0.000 0.548 4094 Q N -0.966 118.753 119.800 -0.135 0.000 2.402 4094 Q HA 0.115 4.455 4.340 -0.001 0.000 0.231 4094 Q C 2.018 177.933 176.000 -0.141 0.000 0.888 4094 Q CA 0.446 56.169 55.803 -0.134 0.000 0.938 4094 Q CB 0.562 29.250 28.738 -0.083 0.000 1.086 4094 Q HN 0.534 nan 8.270 nan 0.000 0.543 4095 C N -0.724 118.496 119.300 -0.133 0.000 3.403 4095 C HA 0.315 4.775 4.460 -0.001 0.000 0.317 4095 C C 2.152 177.049 174.990 -0.154 0.000 1.346 4095 C CA -0.254 58.685 59.018 -0.132 0.000 1.743 4095 C CB 0.172 27.849 27.740 -0.104 0.000 2.308 4095 C HN 0.114 nan 8.230 nan 0.000 0.675 4096 V N 0.331 120.139 119.914 -0.178 0.000 3.090 4096 V HA 0.119 4.239 4.120 -0.001 0.000 0.237 4096 V C 1.875 177.710 176.094 -0.432 0.000 1.209 4096 V CA 0.575 62.762 62.300 -0.188 0.000 1.209 4096 V CB -0.362 31.426 31.823 -0.059 0.000 0.971 4096 V HN 0.454 nan 8.190 nan 0.000 0.477 4097 L N 1.401 122.264 121.223 -0.600 0.000 2.362 4097 L HA -0.087 4.253 4.340 -0.001 0.000 0.219 4097 L C 2.186 178.543 176.870 -0.855 0.000 1.134 4097 L CA 2.000 56.073 54.840 -1.277 0.000 0.807 4097 L CB -0.133 41.440 42.059 -0.810 0.000 0.927 4097 L HN 0.603 nan 8.230 nan 0.000 0.447 4098 T N -3.117 111.133 114.554 -0.507 0.000 3.044 4098 T HA 0.374 4.724 4.350 -0.001 0.000 0.250 4098 T C 0.839 175.382 174.700 -0.261 0.000 1.081 4098 T CA 0.188 62.081 62.100 -0.345 0.000 1.040 4098 T CB -0.070 68.650 68.868 -0.246 0.000 0.962 4098 T HN 0.286 nan 8.240 nan 0.000 0.506 4099 A N 2.888 125.553 122.820 -0.259 0.000 2.354 4099 A HA 0.635 4.954 4.320 -0.001 0.000 0.269 4099 A C -2.561 174.908 177.584 -0.193 0.000 1.109 4099 A CA -1.769 50.169 52.037 -0.165 0.000 0.800 4099 A CB -0.030 18.903 19.000 -0.111 0.000 1.045 4099 A HN 0.212 nan 8.150 nan 0.000 0.489 4100 P HA 0.086 nan 4.420 nan 0.000 0.265 4100 P C 0.859 177.922 177.300 -0.395 0.000 1.193 4100 P CA 1.668 64.540 63.100 -0.380 0.000 0.765 4100 P CB 0.421 31.727 31.700 -0.656 0.000 0.823 4101 T N -1.264 113.043 114.554 -0.412 0.000 8.709 4101 T HA -0.246 4.104 4.350 -0.001 0.000 0.337 4101 T C 0.463 175.123 174.700 -0.067 0.000 1.937 4101 T CA 1.701 63.591 62.100 -0.349 0.000 2.878 4101 T CB -2.917 65.492 68.868 -0.765 0.000 2.537 4101 T HN 0.687 nan 8.240 nan 0.000 1.198 4102 T N 0.001 114.546 114.554 -0.015 0.000 2.856 4102 T HA 0.661 5.011 4.350 -0.001 0.000 0.306 4102 T C 0.161 175.011 174.700 0.251 0.000 1.062 4102 T CA -0.149 62.018 62.100 0.112 0.000 1.083 4102 T CB 1.468 70.386 68.868 0.084 0.000 0.984 4102 T HN 1.848 nan 8.240 nan 0.000 0.542 4103 A N 1.079 124.013 122.820 0.189 0.000 2.520 4103 A HA 0.719 5.039 4.320 -0.001 0.000 0.298 4103 A C -0.352 177.104 177.584 -0.214 0.000 1.051 4103 A CA -0.569 51.439 52.037 -0.049 0.000 0.690 4103 A CB 1.764 20.726 19.000 -0.065 0.000 1.281 4103 A HN 1.929 nan 8.150 nan 0.000 0.402 4104 V N -0.081 119.507 119.914 -0.543 0.000 2.680 4104 V HA 0.998 5.118 4.120 -0.001 0.000 0.309 4104 V C -1.229 174.423 176.094 -0.738 0.000 1.052 4104 V CA -0.840 61.227 62.300 -0.387 0.000 0.908 4104 V CB 1.170 32.947 31.823 -0.078 0.000 1.001 4104 V HN 0.785 nan 8.190 nan 0.000 0.431 4105 F N 1.811 121.780 119.950 0.030 0.000 2.640 4105 F HA 0.524 5.051 4.527 -0.001 0.000 0.324 4105 F C 0.308 176.156 175.800 0.080 0.000 1.077 4105 F CA -0.945 57.078 58.000 0.039 0.000 0.965 4105 F CB 1.484 40.502 39.000 0.031 0.000 1.351 4105 F HN 0.605 nan 8.300 nan 0.000 0.487 4106 N N 0.695 119.569 118.700 0.290 0.000 2.452 4106 N HA 0.077 4.816 4.740 -0.001 0.000 0.266 4106 N C 0.680 176.340 175.510 0.251 0.000 1.209 4106 N CA 0.369 53.549 53.050 0.217 0.000 0.929 4106 N CB 1.502 40.090 38.487 0.169 0.000 1.063 4106 N HN 0.866 nan 8.380 nan 0.000 0.472 4107 G N 3.052 112.005 108.800 0.255 0.000 3.042 4107 G HA2 0.147 4.107 3.960 -0.001 0.000 0.212 4107 G HA3 0.147 4.107 3.960 -0.001 0.000 0.212 4107 G C 0.551 175.550 174.900 0.165 0.000 1.166 4107 G CA 0.007 45.301 45.100 0.323 0.000 0.767 4107 G HN 0.567 nan 8.290 nan 0.000 0.546 4108 L N 0.686 121.985 121.223 0.127 0.000 2.502 4108 L HA 0.245 4.585 4.340 -0.001 0.000 0.249 4108 L C -1.885 175.021 176.870 0.060 0.000 1.446 4108 L CA -1.384 53.497 54.840 0.067 0.000 0.887 4108 L CB 2.383 44.479 42.059 0.061 0.000 1.126 4108 L HN -0.065 nan 8.230 nan 0.000 0.509 4109 P HA -0.168 nan 4.420 nan 0.000 0.215 4109 P C 0.633 177.947 177.300 0.024 0.000 1.157 4109 P CA 1.316 64.445 63.100 0.048 0.000 0.874 4109 P CB 0.262 31.988 31.700 0.044 0.000 0.790 4110 D N -0.868 119.538 120.400 0.010 0.000 2.352 4110 D HA 0.090 4.729 4.640 -0.001 0.000 0.232 4110 D C 0.664 176.955 176.300 -0.015 0.000 1.055 4110 D CA 0.291 54.289 54.000 -0.003 0.000 0.891 4110 D CB -0.375 40.420 40.800 -0.008 0.000 0.897 4110 D HN 0.132 nan 8.370 nan 0.000 0.529 4111 A N 0.998 123.807 122.820 -0.017 0.000 2.409 4111 A HA 0.059 4.379 4.320 -0.001 0.000 0.267 4111 A C 1.411 178.957 177.584 -0.063 0.000 1.127 4111 A CA -0.322 51.685 52.037 -0.049 0.000 0.795 4111 A CB 0.750 19.714 19.000 -0.059 0.000 1.061 4111 A HN 0.057 nan 8.150 nan 0.000 0.502 4112 E N 2.116 122.268 120.200 -0.081 0.000 2.051 4112 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 4112 E C -0.005 176.533 176.600 -0.103 0.000 0.991 4112 E CA 1.021 57.376 56.400 -0.075 0.000 0.799 4112 E CB 0.051 29.710 29.700 -0.068 0.000 0.748 4112 E HN 0.832 nan 8.360 nan 0.000 0.449 4113 E N 1.205 121.281 120.200 -0.207 0.000 2.194 4113 E HA 0.178 4.528 4.350 -0.001 0.000 0.284 4113 E C -0.838 175.592 176.600 -0.284 0.000 1.035 4113 E CA -0.023 56.197 56.400 -0.300 0.000 0.836 4113 E CB 1.422 30.774 29.700 -0.580 0.000 1.070 4113 E HN 0.089 nan 8.360 nan 0.000 0.401 4114 K N 2.203 122.605 120.400 0.002 0.000 2.340 4114 K HA 0.408 4.728 4.320 -0.001 0.000 0.244 4114 K C -0.773 176.009 176.600 0.304 0.000 0.973 4114 K CA -0.966 55.415 56.287 0.157 0.000 0.828 4114 K CB 1.793 34.348 32.500 0.092 0.000 1.226 4114 K HN 0.307 nan 8.250 nan 0.000 0.437 4115 D N 0.970 121.544 120.400 0.290 0.000 2.198 4115 D HA 0.132 4.772 4.640 -0.001 0.000 0.247 4115 D C -1.232 175.146 176.300 0.130 0.000 1.010 4115 D CA -0.299 53.808 54.000 0.179 0.000 0.880 4115 D CB 1.852 42.703 40.800 0.084 0.000 1.209 4115 D HN 0.403 nan 8.370 nan 0.000 0.451 4116 D N 0.479 120.943 120.400 0.106 0.000 2.396 4116 D HA 0.202 4.842 4.640 -0.001 0.000 0.225 4116 D C 0.455 176.837 176.300 0.136 0.000 1.121 4116 D CA 0.100 54.178 54.000 0.130 0.000 0.853 4116 D CB 0.789 41.661 40.800 0.120 0.000 1.043 4116 D HN 0.258 nan 8.370 nan 0.000 0.500 4117 T N 0.456 115.098 114.554 0.147 0.000 3.154 4117 T HA 0.184 4.533 4.350 -0.001 0.000 0.258 4117 T C 1.659 176.430 174.700 0.118 0.000 0.899 4117 T CA 0.727 62.896 62.100 0.116 0.000 0.908 4117 T CB -0.309 68.605 68.868 0.077 0.000 1.260 4117 T HN 0.294 nan 8.240 nan 0.000 0.521 4118 G N 0.516 109.403 108.800 0.146 0.000 2.394 4118 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.215 4118 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.215 4118 G C 1.238 176.174 174.900 0.059 0.000 1.165 4118 G CA 0.756 45.934 45.100 0.129 0.000 0.784 4118 G HN 0.469 nan 8.290 nan 0.000 0.535 4119 F N 1.768 121.712 119.950 -0.010 0.000 2.126 4119 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 4119 F C 2.666 178.327 175.800 -0.232 0.000 1.096 4119 F CA 1.750 59.628 58.000 -0.204 0.000 1.255 4119 F CB 0.044 39.062 39.000 0.030 0.000 0.997 4119 F HN 0.039 nan 8.300 nan 0.000 0.479 4120 K N 0.052 120.527 120.400 0.125 0.000 2.031 4120 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 4120 K C 2.122 178.800 176.600 0.131 0.000 1.049 4120 K CA 1.592 58.005 56.287 0.209 0.000 0.939 4120 K CB -0.502 32.115 32.500 0.195 0.000 0.717 4120 K HN 0.325 nan 8.250 nan 0.000 0.438 4121 L N 1.577 122.821 121.223 0.035 0.000 2.131 4121 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 4121 L C 2.245 179.116 176.870 0.002 0.000 1.092 4121 L CA 1.227 56.094 54.840 0.045 0.000 0.759 4121 L CB -0.517 41.579 42.059 0.062 0.000 0.903 4121 L HN 0.200 nan 8.230 nan 0.000 0.435 4122 K N -0.315 119.936 120.400 -0.247 0.000 2.360 4122 K HA -0.153 4.166 4.320 -0.001 0.000 0.201 4122 K C 1.519 177.897 176.600 -0.370 0.000 1.046 4122 K CA 1.442 57.507 56.287 -0.371 0.000 0.945 4122 K CB -0.747 31.251 32.500 -0.836 0.000 0.750 4122 K HN 0.039 nan 8.250 nan 0.000 0.464 4123 F N 0.316 120.103 119.950 -0.271 0.000 2.408 4123 F HA 0.018 4.545 4.527 -0.001 0.000 0.300 4123 F C 1.702 177.466 175.800 -0.059 0.000 1.090 4123 F CA 0.515 58.386 58.000 -0.216 0.000 1.427 4123 F CB -0.512 38.359 39.000 -0.214 0.000 1.070 4123 F HN 0.070 nan 8.300 nan 0.000 0.549 4124 F N 0.672 120.645 119.950 0.038 0.000 2.307 4124 F HA -0.157 4.370 4.527 -0.001 0.000 0.301 4124 F C 2.148 177.971 175.800 0.038 0.000 1.076 4124 F CA 0.940 58.962 58.000 0.036 0.000 1.383 4124 F CB -0.207 38.811 39.000 0.030 0.000 1.055 4124 F HN -0.077 nan 8.300 nan 0.000 0.526 4125 A N -0.167 122.696 122.820 0.072 0.000 2.209 4125 A HA -0.091 4.229 4.320 -0.001 0.000 0.212 4125 A C 0.962 178.570 177.584 0.040 0.000 1.158 4125 A CA 0.926 52.990 52.037 0.046 0.000 0.742 4125 A CB -0.848 18.201 19.000 0.081 0.000 0.790 4125 A HN 0.512 nan 8.150 nan 0.000 0.472 4126 D N -2.581 117.806 120.400 -0.021 0.000 2.692 4126 D HA -0.137 4.503 4.640 -0.001 0.000 0.233 4126 D C 1.024 177.297 176.300 -0.045 0.000 1.172 4126 D CA 1.921 55.912 54.000 -0.016 0.000 0.636 4126 D CB -1.402 39.372 40.800 -0.044 0.000 1.028 4126 D HN 1.249 nan 8.370 nan 0.000 0.419 4127 G N -0.750 107.995 108.800 -0.092 0.000 2.254 4127 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.225 4127 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.225 4127 G C 0.640 175.358 174.900 -0.304 0.000 1.003 4127 G CA 0.111 45.069 45.100 -0.238 0.000 0.622 4127 G HN 0.441 nan 8.290 nan 0.000 0.507 4128 Y N 2.247 122.530 120.300 -0.028 0.000 2.532 4128 Y HA 0.455 5.005 4.550 -0.001 0.000 0.283 4128 Y C 1.441 177.351 175.900 0.016 0.000 1.181 4128 Y CA 0.171 58.268 58.100 -0.005 0.000 1.256 4128 Y CB 0.194 38.650 38.460 -0.007 0.000 1.112 4128 Y HN 0.340 nan 8.280 nan 0.000 0.521 4129 Q N 1.097 120.954 119.800 0.096 0.000 2.417 4129 Q HA 0.383 4.723 4.340 -0.001 0.000 0.241 4129 Q C -0.565 175.552 176.000 0.196 0.000 1.008 4129 Q CA 0.003 55.877 55.803 0.119 0.000 0.901 4129 Q CB 0.743 29.462 28.738 -0.031 0.000 1.259 4129 Q HN 0.194 nan 8.270 nan 0.000 0.489 4130 K N 0.465 121.028 120.400 0.271 0.000 2.542 4130 K HA 0.334 4.654 4.320 -0.001 0.000 0.259 4130 K C -1.068 175.604 176.600 0.121 0.000 0.932 4130 K CA -0.709 55.691 56.287 0.188 0.000 0.820 4130 K CB 2.282 34.845 32.500 0.106 0.000 1.345 4130 K HN 0.455 nan 8.250 nan 0.000 0.432 4131 E N 1.432 121.583 120.200 -0.081 0.000 2.301 4131 E HA 0.430 4.780 4.350 -0.001 0.000 0.275 4131 E C -0.871 175.604 176.600 -0.207 0.000 1.030 4131 E CA -0.645 55.530 56.400 -0.375 0.000 0.852 4131 E CB 1.639 31.043 29.700 -0.494 0.000 1.060 4131 E HN 0.139 nan 8.360 nan 0.000 0.401 4132 V N 2.198 121.975 119.914 -0.229 0.000 2.969 4132 V HA 0.166 4.285 4.120 -0.001 0.000 0.304 4132 V C -0.785 175.241 176.094 -0.113 0.000 1.192 4132 V CA -0.864 61.363 62.300 -0.121 0.000 0.962 4132 V CB 2.180 33.968 31.823 -0.058 0.000 1.045 4132 V HN 0.680 nan 8.190 nan 0.000 0.428 4133 E N 2.436 122.594 120.200 -0.070 0.000 2.166 4133 E HA 0.732 5.081 4.350 -0.001 0.000 0.275 4133 E C -1.762 174.834 176.600 -0.006 0.000 0.941 4133 E CA -0.456 55.917 56.400 -0.045 0.000 0.784 4133 E CB 1.980 31.651 29.700 -0.048 0.000 1.115 4133 E HN 0.474 nan 8.360 nan 0.000 0.399 4134 V N 3.925 123.854 119.914 0.026 0.000 2.482 4134 V HA 0.418 4.538 4.120 -0.001 0.000 0.295 4134 V C 0.585 176.665 176.094 -0.024 0.000 1.026 4134 V CA -0.108 62.212 62.300 0.034 0.000 0.856 4134 V CB 1.400 33.308 31.823 0.143 0.000 1.001 4134 V HN 1.010 nan 8.190 nan 0.000 0.424 4135 G N 3.503 112.273 108.800 -0.051 0.000 2.305 4135 G HA2 0.051 4.011 3.960 -0.001 0.000 0.287 4135 G HA3 0.051 4.011 3.960 -0.001 0.000 0.287 4135 G C 1.167 176.034 174.900 -0.055 0.000 1.036 4135 G CA 0.763 45.817 45.100 -0.077 0.000 0.887 4135 G HN 2.429 nan 8.290 nan 0.000 0.505 4136 G N -1.860 106.921 108.800 -0.032 0.000 2.153 4136 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.252 4136 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.252 4136 G C 0.416 175.309 174.900 -0.011 0.000 0.994 4136 G CA 0.851 45.938 45.100 -0.023 0.000 0.698 4136 G HN 0.962 nan 8.290 nan 0.000 0.521 4137 R N 0.146 120.649 120.500 0.004 0.000 2.460 4137 R HA 0.425 4.764 4.340 -0.001 0.000 0.303 4137 R C 0.198 176.510 176.300 0.019 0.000 0.968 4137 R CA -0.916 55.209 56.100 0.042 0.000 0.889 4137 R CB 1.382 31.755 30.300 0.121 0.000 1.123 4137 R HN 0.339 nan 8.270 nan 0.000 0.455 4138 K N 3.276 123.669 120.400 -0.011 0.000 2.310 4138 K HA 0.209 4.529 4.320 -0.001 0.000 0.290 4138 K C -0.840 175.679 176.600 -0.136 0.000 1.077 4138 K CA -0.127 56.102 56.287 -0.097 0.000 0.922 4138 K CB 0.132 32.568 32.500 -0.108 0.000 1.057 4138 K HN 0.575 nan 8.250 nan 0.000 0.479 4139 C N 3.369 122.544 119.300 -0.208 0.000 3.028 4139 C HA 0.585 5.045 4.460 -0.001 0.000 0.338 4139 C C -1.109 173.628 174.990 -0.421 0.000 1.366 4139 C CA -1.020 57.865 59.018 -0.220 0.000 1.610 4139 C CB 0.479 28.165 27.740 -0.090 0.000 2.063 4139 C HN 0.921 nan 8.230 nan 0.000 0.463 4140 W N 0.163 121.396 121.300 -0.112 0.000 2.736 4140 W HA 0.626 5.286 4.660 -0.001 0.000 0.335 4140 W C -0.266 176.168 176.519 -0.143 0.000 1.059 4140 W CA -0.323 56.955 57.345 -0.113 0.000 1.226 4140 W CB 1.325 30.705 29.460 -0.133 0.000 1.416 4140 W HN 0.855 nan 8.180 nan 0.000 0.505 4141 A N 2.202 125.117 122.820 0.159 0.000 2.271 4141 A HA 0.725 5.045 4.320 -0.001 0.000 0.317 4141 A C -1.152 176.514 177.584 0.137 0.000 1.245 4141 A CA -0.645 51.444 52.037 0.087 0.000 0.857 4141 A CB 0.536 19.579 19.000 0.072 0.000 1.175 4141 A HN 0.461 nan 8.150 nan 0.000 0.512 4142 V N 5.061 125.062 119.914 0.144 0.000 2.313 4142 V HA 0.282 4.402 4.120 -0.001 0.000 0.278 4142 V C -2.480 173.737 176.094 0.206 0.000 1.017 4142 V CA -1.706 60.719 62.300 0.208 0.000 0.823 4142 V CB 1.102 33.115 31.823 0.317 0.000 1.010 4142 V HN 0.724 nan 8.190 nan 0.000 0.443 4143 P HA 0.342 nan 4.420 nan 0.000 0.271 4143 P C -0.214 177.144 177.300 0.096 0.000 1.220 4143 P CA 0.156 63.308 63.100 0.087 0.000 0.768 4143 P CB 0.586 32.295 31.700 0.015 0.000 0.848 4144 M N 0.777 120.424 119.600 0.078 0.000 3.695 4144 M HA 0.442 4.922 4.480 -0.001 0.000 0.327 4144 M C 0.519 176.833 176.300 0.023 0.000 1.551 4144 M CA -0.829 54.522 55.300 0.085 0.000 0.814 4144 M CB 0.804 33.494 32.600 0.150 0.000 2.062 4144 M HN -0.063 nan 8.290 nan 0.000 0.452 4145 M N 0.720 120.329 119.600 0.015 0.000 2.067 4145 M HA -0.136 4.343 4.480 -0.001 0.000 0.260 4145 M C 2.033 178.319 176.300 -0.023 0.000 1.069 4145 M CA 2.706 57.999 55.300 -0.012 0.000 1.117 4145 M CB -0.645 31.945 32.600 -0.018 0.000 1.334 4145 M HN 0.867 nan 8.290 nan 0.000 0.407 4146 E N -0.020 120.159 120.200 -0.035 0.000 2.268 4146 E HA 0.046 4.396 4.350 -0.001 0.000 0.195 4146 E C 1.120 177.708 176.600 -0.019 0.000 0.995 4146 E CA 0.989 57.359 56.400 -0.050 0.000 0.836 4146 E CB 0.191 29.833 29.700 -0.097 0.000 0.763 4146 E HN 0.522 nan 8.360 nan 0.000 0.491 4147 G N 0.319 109.122 108.800 0.005 0.000 2.350 4147 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.085 4147 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.085 4147 G C -1.659 173.274 174.900 0.056 0.000 1.159 4147 G CA -0.164 44.951 45.100 0.025 0.000 1.146 4147 G HN 0.151 nan 8.290 nan 0.000 0.449 4148 D N 0.767 121.213 120.400 0.077 0.000 2.408 4148 D HA 0.549 5.189 4.640 -0.001 0.000 0.243 4148 D C -1.184 175.214 176.300 0.163 0.000 1.075 4148 D CA -0.190 53.876 54.000 0.111 0.000 0.832 4148 D CB 1.891 42.740 40.800 0.082 0.000 1.162 4148 D HN 0.257 nan 8.370 nan 0.000 0.515 4149 F N 3.243 123.200 119.950 0.012 0.000 2.424 4149 F HA 0.386 4.913 4.527 -0.001 0.000 0.356 4149 F C -0.444 175.350 175.800 -0.010 0.000 1.110 4149 F CA -0.815 57.175 58.000 -0.017 0.000 1.161 4149 F CB 0.298 39.277 39.000 -0.035 0.000 1.115 4149 F HN 0.213 nan 8.300 nan 0.000 0.507 4150 I N 8.186 128.507 120.570 -0.415 0.000 2.353 4150 I HA 0.383 4.553 4.170 -0.001 0.000 0.293 4150 I C -0.423 175.147 176.117 -0.911 0.000 0.992 4150 I CA -0.702 60.303 61.300 -0.492 0.000 1.268 4150 I CB 1.136 39.000 38.000 -0.227 0.000 1.387 4150 I HN 0.510 nan 8.210 nan 0.000 0.478 4151 I N 2.243 122.412 120.570 -0.668 0.000 2.656 4151 I HA 0.509 4.678 4.170 -0.001 0.000 0.292 4151 I C -0.537 175.447 176.117 -0.222 0.000 1.144 4151 I CA -0.901 60.053 61.300 -0.578 0.000 1.038 4151 I CB 1.988 39.681 38.000 -0.513 0.000 1.244 4151 I HN 0.519 nan 8.210 nan 0.000 0.420 4152 E N 4.331 124.420 120.200 -0.185 0.000 2.398 4152 E HA 0.028 4.377 4.350 -0.001 0.000 0.263 4152 E C 0.592 177.266 176.600 0.122 0.000 1.046 4152 E CA -0.158 56.249 56.400 0.013 0.000 0.908 4152 E CB 0.842 30.602 29.700 0.100 0.000 0.963 4152 E HN 0.780 nan 8.360 nan 0.000 0.431 4153 N N 3.035 121.840 118.700 0.175 0.000 2.149 4153 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 4153 N C -0.493 175.157 175.510 0.234 0.000 1.019 4153 N CA 1.179 54.421 53.050 0.320 0.000 0.857 4153 N CB 0.250 38.913 38.487 0.294 0.000 0.997 4153 N HN 0.502 nan 8.380 nan 0.000 0.426 4154 D N -0.398 120.097 120.400 0.158 0.000 2.490 4154 D HA 0.429 5.069 4.640 -0.001 0.000 0.232 4154 D C -0.547 175.832 176.300 0.132 0.000 1.053 4154 D CA -0.435 53.648 54.000 0.139 0.000 0.914 4154 D CB 2.478 43.347 40.800 0.114 0.000 1.431 4154 D HN -0.006 nan 8.370 nan 0.000 0.483 4155 I N 0.839 121.492 120.570 0.139 0.000 2.478 4155 I HA 0.315 4.485 4.170 -0.001 0.000 0.287 4155 I C 0.564 176.791 176.117 0.183 0.000 1.042 4155 I CA -0.702 60.687 61.300 0.148 0.000 1.067 4155 I CB 2.114 40.194 38.000 0.134 0.000 1.233 4155 I HN 0.263 nan 8.210 nan 0.000 0.431 4156 G N 5.138 114.036 108.800 0.162 0.000 2.476 4156 G HA2 0.485 4.445 3.960 -0.001 0.000 0.269 4156 G HA3 0.485 4.445 3.960 -0.001 0.000 0.269 4156 G C -1.229 173.804 174.900 0.221 0.000 1.195 4156 G CA -0.081 45.109 45.100 0.151 0.000 0.843 4156 G HN 0.657 nan 8.290 nan 0.000 0.545 4157 Y N -1.466 118.861 120.300 0.045 0.000 2.609 4157 Y HA 0.835 5.384 4.550 -0.000 0.000 0.342 4157 Y C -0.286 175.636 175.900 0.037 0.000 1.058 4157 Y CA -1.189 56.937 58.100 0.043 0.000 1.055 4157 Y CB 1.892 40.377 38.460 0.042 0.000 1.292 4157 Y HN 0.706 nan 8.280 nan 0.000 0.476 4158 T N 0.520 115.137 114.554 0.105 0.000 2.787 4158 T HA 0.378 4.728 4.350 -0.001 0.000 0.297 4158 T C -1.674 173.084 174.700 0.097 0.000 1.221 4158 T CA -1.064 61.039 62.100 0.005 0.000 1.006 4158 T CB 1.096 69.960 68.868 -0.006 0.000 1.328 4158 T HN 0.733 nan 8.240 nan 0.000 0.509 4159 N N 1.669 120.405 118.700 0.061 0.000 2.402 4159 N HA 0.385 5.125 4.740 -0.001 0.000 0.252 4159 N C 0.294 175.841 175.510 0.062 0.000 1.118 4159 N CA 0.053 53.153 53.050 0.084 0.000 0.945 4159 N CB 1.229 39.763 38.487 0.079 0.000 1.147 4159 N HN 0.748 nan 8.380 nan 0.000 0.495 4160 G N 1.082 109.917 108.800 0.057 0.000 2.828 4160 G HA2 0.765 4.725 3.960 -0.001 0.000 0.244 4160 G HA3 0.765 4.725 3.960 -0.001 0.000 0.244 4160 G C -0.417 174.454 174.900 -0.050 0.000 1.365 4160 G CA -0.461 44.647 45.100 0.014 0.000 1.041 4160 G HN 0.436 nan 8.290 nan 0.000 0.560 4161 I N 0.040 120.560 120.570 -0.084 0.000 2.619 4161 I HA 0.593 4.763 4.170 -0.001 0.000 0.292 4161 I C -0.126 175.968 176.117 -0.039 0.000 1.100 4161 I CA -0.847 60.353 61.300 -0.167 0.000 1.043 4161 I CB 2.367 40.170 38.000 -0.329 0.000 1.239 4161 I HN 0.594 nan 8.210 nan 0.000 0.420 4162 A N 3.369 126.206 122.820 0.029 0.000 2.374 4162 A HA 0.828 5.148 4.320 -0.001 0.000 0.317 4162 A C 0.553 178.245 177.584 0.181 0.000 1.094 4162 A CA 0.091 52.193 52.037 0.108 0.000 0.765 4162 A CB 1.443 20.519 19.000 0.125 0.000 1.268 4162 A HN 1.256 nan 8.150 nan 0.000 0.438 4163 G N 0.555 109.464 108.800 0.182 0.000 2.176 4163 G HA2 0.088 4.048 3.960 -0.001 0.000 0.232 4163 G HA3 0.088 4.048 3.960 -0.001 0.000 0.232 4163 G C 0.864 175.836 174.900 0.120 0.000 0.986 4163 G CA 0.287 45.515 45.100 0.214 0.000 0.643 4163 G HN 1.970 nan 8.290 nan 0.000 0.522 4164 G N 0.262 109.111 108.800 0.081 0.000 2.484 4164 G HA2 0.558 4.518 3.960 -0.001 0.000 0.235 4164 G HA3 0.558 4.518 3.960 -0.001 0.000 0.235 4164 G C 0.051 175.007 174.900 0.093 0.000 1.282 4164 G CA 0.958 46.103 45.100 0.077 0.000 0.857 4164 G HN 1.815 nan 8.290 nan 0.000 0.571 4165 N N -1.088 117.679 118.700 0.112 0.000 3.227 4165 N HA 0.676 5.415 4.740 -0.001 0.000 0.241 4165 N C -1.055 174.571 175.510 0.192 0.000 1.480 4165 N CA -0.983 52.124 53.050 0.095 0.000 0.886 4165 N CB 1.194 39.739 38.487 0.096 0.000 1.406 4165 N HN 0.918 nan 8.380 nan 0.000 0.514 4166 F N -2.396 117.621 119.950 0.112 0.000 2.703 4166 F HA 0.677 5.203 4.527 -0.000 0.000 0.308 4166 F C -1.999 174.012 175.800 0.353 0.000 1.126 4166 F CA -1.477 56.566 58.000 0.071 0.000 0.959 4166 F CB 1.003 40.041 39.000 0.063 0.000 1.297 4166 F HN 0.395 nan 8.300 nan 0.000 0.441 4167 F N 2.413 122.448 119.950 0.141 0.000 2.458 4167 F HA 0.702 5.229 4.527 -0.000 0.000 0.330 4167 F C -0.170 175.741 175.800 0.185 0.000 1.082 4167 F CA -1.292 56.729 58.000 0.034 0.000 0.995 4167 F CB 2.147 41.106 39.000 -0.067 0.000 1.170 4167 F HN 0.315 nan 8.300 nan 0.000 0.478 4168 I N 3.631 124.391 120.570 0.316 0.000 2.382 4168 I HA 0.288 4.458 4.170 -0.001 0.000 0.285 4168 I C -0.623 175.604 176.117 0.184 0.000 1.007 4168 I CA -0.306 61.154 61.300 0.267 0.000 1.142 4168 I CB 1.513 39.673 38.000 0.266 0.000 1.289 4168 I HN 0.450 nan 8.210 nan 0.000 0.453 4169 M N 5.845 125.542 119.600 0.162 0.000 2.205 4169 M HA 0.758 5.238 4.480 -0.001 0.000 0.344 4169 M C -0.267 176.084 176.300 0.085 0.000 1.085 4169 M CA -0.329 55.039 55.300 0.113 0.000 1.001 4169 M CB 1.964 34.637 32.600 0.120 0.000 1.626 4169 M HN 0.662 nan 8.290 nan 0.000 0.442 4170 A N 2.422 125.281 122.820 0.064 0.000 2.532 4170 A HA 0.518 4.838 4.320 -0.001 0.000 0.290 4170 A C 0.182 177.787 177.584 0.036 0.000 1.143 4170 A CA -0.643 51.428 52.037 0.057 0.000 0.728 4170 A CB 1.249 20.296 19.000 0.078 0.000 1.317 4170 A HN 0.893 nan 8.150 nan 0.000 0.414 4171 E N -0.333 119.886 120.200 0.032 0.000 2.204 4171 E HA -0.013 4.337 4.350 -0.001 0.000 0.194 4171 E C 0.520 177.133 176.600 0.021 0.000 0.989 4171 E CA 1.586 57.998 56.400 0.021 0.000 0.824 4171 E CB -0.015 29.696 29.700 0.019 0.000 0.756 4171 E HN 0.786 nan 8.360 nan 0.000 0.477 4172 T N -3.972 110.602 114.554 0.032 0.000 2.864 4172 T HA 0.157 4.506 4.350 -0.001 0.000 0.299 4172 T C 0.487 175.220 174.700 0.055 0.000 1.166 4172 T CA -0.900 61.220 62.100 0.034 0.000 1.007 4172 T CB 1.982 70.870 68.868 0.033 0.000 1.219 4172 T HN -0.113 nan 8.240 nan 0.000 0.506 4173 Q N 0.341 120.175 119.800 0.057 0.000 2.050 4173 Q HA -0.017 4.323 4.340 -0.001 0.000 0.202 4173 Q C -0.909 175.193 176.000 0.170 0.000 0.980 4173 Q CA 1.783 57.651 55.803 0.108 0.000 0.840 4173 Q CB -1.181 27.609 28.738 0.087 0.000 0.898 4173 Q HN 0.574 nan 8.270 nan 0.000 0.424 4174 P HA -0.083 nan 4.420 nan 0.000 0.216 4174 P C 1.129 178.477 177.300 0.079 0.000 1.150 4174 P CA 1.424 64.573 63.100 0.082 0.000 0.837 4174 P CB 0.016 31.747 31.700 0.051 0.000 0.786 4175 S N -0.682 115.066 115.700 0.079 0.000 2.368 4175 S HA -0.142 4.328 4.470 -0.001 0.000 0.225 4175 S C 2.013 176.676 174.600 0.105 0.000 1.030 4175 S CA 1.408 59.651 58.200 0.073 0.000 0.999 4175 S CB -0.993 62.243 63.200 0.060 0.000 0.844 4175 S HN 0.127 nan 8.310 nan 0.000 0.459 4176 A N 1.207 124.125 122.820 0.163 0.000 1.873 4176 A HA -0.014 4.306 4.320 -0.001 0.000 0.215 4176 A C 2.098 179.831 177.584 0.247 0.000 1.186 4176 A CA 1.274 53.465 52.037 0.257 0.000 0.616 4176 A CB -0.722 18.474 19.000 0.327 0.000 0.823 4176 A HN 0.422 nan 8.150 nan 0.000 0.442 4177 L N -0.067 121.256 121.223 0.166 0.000 2.046 4177 L HA -0.064 4.276 4.340 -0.001 0.000 0.208 4177 L C 2.641 179.435 176.870 -0.125 0.000 1.077 4177 L CA 2.240 56.936 54.840 -0.240 0.000 0.747 4177 L CB -0.892 41.040 42.059 -0.212 0.000 0.896 4177 L HN 0.342 nan 8.230 nan 0.000 0.432 4178 A N -0.569 122.237 122.820 -0.024 0.000 1.933 4178 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 4178 A C 2.434 180.024 177.584 0.009 0.000 1.175 4178 A CA 1.824 53.856 52.037 -0.009 0.000 0.628 4178 A CB -1.104 17.904 19.000 0.013 0.000 0.814 4178 A HN 0.583 nan 8.150 nan 0.000 0.444 4179 A N -0.290 122.553 122.820 0.039 0.000 1.930 4179 A HA 0.238 4.557 4.320 -0.001 0.000 0.217 4179 A C 2.470 180.102 177.584 0.080 0.000 1.175 4179 A CA 1.817 53.897 52.037 0.072 0.000 0.627 4179 A CB -0.892 18.172 19.000 0.106 0.000 0.815 4179 A HN 1.005 nan 8.150 nan 0.000 0.443 4180 A N -0.084 122.755 122.820 0.032 0.000 1.930 4180 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 4180 A C 2.061 179.631 177.584 -0.023 0.000 1.175 4180 A CA 2.263 54.295 52.037 -0.008 0.000 0.627 4180 A CB -0.345 18.562 19.000 -0.154 0.000 0.815 4180 A HN 0.427 nan 8.150 nan 0.000 0.443 4181 K N 0.348 120.718 120.400 -0.049 0.000 2.103 4181 K HA 0.116 4.436 4.320 -0.001 0.000 0.204 4181 K C 1.916 178.523 176.600 0.012 0.000 1.052 4181 K CA 1.534 57.802 56.287 -0.031 0.000 0.945 4181 K CB -0.585 31.887 32.500 -0.046 0.000 0.722 4181 K HN 0.285 nan 8.250 nan 0.000 0.443 4182 A N 0.617 123.454 122.820 0.029 0.000 1.898 4182 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 4182 A C 2.385 180.014 177.584 0.074 0.000 1.181 4182 A CA 1.911 53.976 52.037 0.045 0.000 0.620 4182 A CB -1.056 17.973 19.000 0.047 0.000 0.819 4182 A HN 0.407 nan 8.150 nan 0.000 0.442 4183 A N -0.499 122.389 122.820 0.114 0.000 1.902 4183 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 4183 A C 2.210 179.879 177.584 0.141 0.000 1.181 4183 A CA 1.813 53.959 52.037 0.180 0.000 0.623 4183 A CB -0.952 18.261 19.000 0.355 0.000 0.818 4183 A HN 0.409 nan 8.150 nan 0.000 0.443 4184 V N 0.452 120.421 119.914 0.092 0.000 2.407 4184 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 4184 V C 2.174 178.307 176.094 0.066 0.000 1.055 4184 V CA 2.357 64.698 62.300 0.069 0.000 1.049 4184 V CB -0.847 30.997 31.823 0.035 0.000 0.662 4184 V HN 0.478 nan 8.190 nan 0.000 0.455 4185 D N 0.309 120.742 120.400 0.054 0.000 2.097 4185 D HA -0.084 4.556 4.640 -0.001 0.000 0.197 4185 D C 2.242 178.575 176.300 0.055 0.000 0.984 4185 D CA 1.589 55.617 54.000 0.046 0.000 0.826 4185 D CB -0.363 40.456 40.800 0.032 0.000 0.973 4185 D HN 0.397 nan 8.370 nan 0.000 0.460 4186 A N 0.528 123.386 122.820 0.064 0.000 1.877 4186 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 4186 A C 2.293 179.920 177.584 0.072 0.000 1.186 4186 A CA 1.011 53.087 52.037 0.065 0.000 0.620 4186 A CB -0.806 18.238 19.000 0.072 0.000 0.822 4186 A HN 0.251 nan 8.150 nan 0.000 0.443 4187 I N 1.094 121.719 120.570 0.091 0.000 2.700 4187 I HA -0.221 3.949 4.170 -0.001 0.000 0.261 4187 I C 2.638 178.804 176.117 0.083 0.000 1.219 4187 I CA 1.215 62.572 61.300 0.095 0.000 1.463 4187 I CB -0.202 37.869 38.000 0.120 0.000 1.092 4187 I HN 0.517 nan 8.210 nan 0.000 0.452 4188 S N 0.012 115.759 115.700 0.077 0.000 2.419 4188 S HA -0.178 4.292 4.470 -0.001 0.000 0.233 4188 S C 1.475 176.123 174.600 0.081 0.000 1.016 4188 S CA 1.127 59.376 58.200 0.082 0.000 0.974 4188 S CB -0.316 62.929 63.200 0.076 0.000 0.786 4188 S HN 0.422 nan 8.310 nan 0.000 0.492 4189 D N 1.165 121.605 120.400 0.065 0.000 2.347 4189 D HA 0.136 4.776 4.640 -0.001 0.000 0.213 4189 D C 0.163 176.495 176.300 0.052 0.000 0.985 4189 D CA 0.236 54.269 54.000 0.056 0.000 0.879 4189 D CB 0.004 40.830 40.800 0.043 0.000 0.919 4189 D HN 0.282 nan 8.370 nan 0.000 0.526 4190 V N 1.931 121.878 119.914 0.055 0.000 2.508 4190 V HA -0.006 4.113 4.120 -0.001 0.000 0.281 4190 V C 0.590 176.710 176.094 0.043 0.000 1.041 4190 V CA -0.415 61.912 62.300 0.045 0.000 1.016 4190 V CB 1.119 32.971 31.823 0.048 0.000 0.984 4190 V HN -0.032 nan 8.190 nan 0.000 0.478 4191 E N 3.828 124.044 120.200 0.025 0.000 2.392 4191 E HA 0.401 4.751 4.350 -0.001 0.000 0.264 4191 E C 1.171 177.775 176.600 0.006 0.000 1.024 4191 E CA 1.010 57.415 56.400 0.009 0.000 0.903 4191 E CB 0.663 30.357 29.700 -0.010 0.000 0.963 4191 E HN 0.958 nan 8.360 nan 0.000 0.432 4192 G N 1.999 110.797 108.800 -0.004 0.000 2.168 4192 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.257 4192 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.257 4192 G C -0.147 174.769 174.900 0.028 0.000 0.997 4192 G CA 0.369 45.471 45.100 0.003 0.000 0.708 4192 G HN 0.464 nan 8.290 nan 0.000 0.520 4193 V N 0.687 120.627 119.914 0.045 0.000 3.040 4193 V HA 0.881 5.001 4.120 -0.001 0.000 0.312 4193 V C 0.222 176.360 176.094 0.073 0.000 1.115 4193 V CA -0.343 61.991 62.300 0.057 0.000 0.998 4193 V CB 2.267 34.126 31.823 0.059 0.000 1.042 4193 V HN 0.865 nan 8.190 nan 0.000 0.433 4194 I N -0.074 120.541 120.570 0.076 0.000 2.913 4194 I HA 0.765 4.935 4.170 -0.001 0.000 0.302 4194 I C -0.557 175.611 176.117 0.086 0.000 1.246 4194 I CA -0.579 60.770 61.300 0.081 0.000 1.010 4194 I CB 2.704 40.749 38.000 0.075 0.000 1.259 4194 I HN 0.610 nan 8.210 nan 0.000 0.434 4195 T N 0.682 115.290 114.554 0.090 0.000 2.963 4195 T HA 0.449 4.799 4.350 -0.001 0.000 0.343 4195 T C -1.723 173.051 174.700 0.123 0.000 1.146 4195 T CA -1.612 60.552 62.100 0.107 0.000 1.016 4195 T CB 0.899 69.820 68.868 0.088 0.000 1.046 4195 T HN 0.624 nan 8.240 nan 0.000 0.496 4196 P HA -0.011 nan 4.420 nan 0.000 0.225 4196 P C 0.237 177.561 177.300 0.040 0.000 1.148 4196 P CA 0.158 63.307 63.100 0.082 0.000 0.779 4196 P CB 0.046 31.780 31.700 0.057 0.000 0.780 4197 F N 1.360 121.315 119.950 0.008 0.000 2.399 4197 F HA 0.304 4.831 4.527 -0.000 0.000 0.313 4197 F C -1.515 174.292 175.800 0.011 0.000 1.202 4197 F CA -2.369 55.636 58.000 0.009 0.000 1.192 4197 F CB -0.954 38.046 39.000 0.001 0.000 1.256 4197 F HN -0.284 nan 8.300 nan 0.000 0.558 4198 P HA 0.109 nan 4.420 nan 0.000 0.258 4198 P C 0.375 177.729 177.300 0.090 0.000 1.187 4198 P CA 1.177 64.332 63.100 0.092 0.000 0.767 4198 P CB -0.006 31.749 31.700 0.092 0.000 0.770 4199 G N 3.544 112.384 108.800 0.067 0.000 2.175 4199 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.265 4199 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.265 4199 G C 0.925 175.856 174.900 0.051 0.000 0.979 4199 G CA 0.480 45.609 45.100 0.049 0.000 0.663 4199 G HN 1.025 nan 8.290 nan 0.000 0.533 4200 G N -1.469 107.383 108.800 0.087 0.000 2.159 4200 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.256 4200 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.256 4200 G C 0.224 175.165 174.900 0.069 0.000 0.977 4200 G CA 0.620 45.777 45.100 0.094 0.000 0.652 4200 G HN 1.431 nan 8.290 nan 0.000 0.531 4201 I N 0.346 120.957 120.570 0.068 0.000 2.509 4201 I HA 0.504 4.673 4.170 -0.001 0.000 0.293 4201 I C 0.085 176.216 176.117 0.022 0.000 1.020 4201 I CA -1.344 59.947 61.300 -0.016 0.000 1.088 4201 I CB 2.346 40.279 38.000 -0.112 0.000 1.267 4201 I HN -0.139 nan 8.210 nan 0.000 0.430 4202 V N 5.305 125.129 119.914 -0.150 0.000 2.333 4202 V HA 0.328 4.448 4.120 -0.001 0.000 0.274 4202 V C 0.873 176.956 176.094 -0.019 0.000 1.028 4202 V CA -0.122 62.014 62.300 -0.273 0.000 0.851 4202 V CB 1.082 32.459 31.823 -0.744 0.000 1.000 4202 V HN 0.983 nan 8.190 nan 0.000 0.456 4203 A N 3.543 126.426 122.820 0.104 0.000 2.115 4203 A HA 0.074 4.394 4.320 -0.001 0.000 0.211 4203 A C 2.080 179.641 177.584 -0.038 0.000 1.169 4203 A CA 1.012 53.142 52.037 0.155 0.000 0.787 4203 A CB 0.043 19.204 19.000 0.267 0.000 0.858 4203 A HN 0.813 nan 8.150 nan 0.000 0.474 4204 S N -0.762 114.919 115.700 -0.031 0.000 2.310 4204 S HA 0.462 4.931 4.470 -0.001 0.000 0.205 4204 S C 1.235 175.762 174.600 -0.121 0.000 1.020 4204 S CA 0.726 58.899 58.200 -0.045 0.000 0.939 4204 S CB -1.109 62.110 63.200 0.032 0.000 0.919 4204 S HN 2.031 nan 8.310 nan 0.000 0.501 4205 G N 0.399 109.105 108.800 -0.157 0.000 2.705 4205 G HA2 0.298 4.257 3.960 -0.001 0.000 0.686 4205 G HA3 0.298 4.257 3.960 -0.001 0.000 0.686 4205 G C -0.443 174.406 174.900 -0.086 0.000 1.285 4205 G CA -0.332 44.636 45.100 -0.220 0.000 0.800 4205 G HN 1.799 nan 8.290 nan 0.000 0.611 4206 S N -0.515 115.155 115.700 -0.049 0.000 2.611 4206 S HA 0.866 5.336 4.470 -0.001 0.000 0.268 4206 S C -0.808 173.832 174.600 0.067 0.000 1.156 4206 S CA -0.134 58.084 58.200 0.030 0.000 0.817 4206 S CB 2.186 65.427 63.200 0.068 0.000 1.122 4206 S HN 1.796 nan 8.310 nan 0.000 0.466 4207 K N 0.078 120.535 120.400 0.094 0.000 2.375 4207 K HA 0.743 5.063 4.320 -0.001 0.000 0.249 4207 K C 0.249 176.948 176.600 0.164 0.000 0.942 4207 K CA -1.087 55.281 56.287 0.135 0.000 0.806 4207 K CB 1.659 34.216 32.500 0.095 0.000 1.227 4207 K HN 0.236 nan 8.250 nan 0.000 0.430 4208 V N 1.896 121.958 119.914 0.246 0.000 2.282 4208 V HA -0.243 3.877 4.120 -0.001 0.000 0.249 4208 V C 1.694 177.840 176.094 0.087 0.000 1.057 4208 V CA 2.447 64.841 62.300 0.156 0.000 1.032 4208 V CB -0.936 30.978 31.823 0.152 0.000 0.645 4208 V HN 0.991 nan 8.190 nan 0.000 0.447 4209 G N -1.537 107.314 108.800 0.085 0.000 2.679 4209 G HA2 0.539 4.498 3.960 -0.001 0.000 0.202 4209 G HA3 0.539 4.498 3.960 -0.001 0.000 0.202 4209 G C -0.356 174.560 174.900 0.027 0.000 1.566 4209 G CA 0.321 45.448 45.100 0.044 0.000 1.074 4209 G HN 1.179 nan 8.290 nan 0.000 0.564 4210 A N -1.718 121.102 122.820 0.000 0.000 2.540 4210 A HA 0.442 4.762 4.320 -0.001 0.000 0.315 4210 A C 0.285 177.830 177.584 -0.065 0.000 1.037 4210 A CA -0.401 51.623 52.037 -0.022 0.000 0.940 4210 A CB 0.286 19.265 19.000 -0.034 0.000 1.262 4210 A HN 0.356 nan 8.150 nan 0.000 0.377 4211 N N 1.035 119.686 118.700 -0.082 0.000 2.220 4211 N HA -0.051 4.689 4.740 -0.001 0.000 0.182 4211 N C 1.239 176.628 175.510 -0.201 0.000 1.023 4211 N CA 1.380 54.363 53.050 -0.111 0.000 0.856 4211 N CB 0.109 38.545 38.487 -0.086 0.000 0.997 4211 N HN 0.738 nan 8.380 nan 0.000 0.429 4212 K N -0.253 119.939 120.400 -0.347 0.000 2.323 4212 K HA 0.072 4.391 4.320 -0.001 0.000 0.197 4212 K C -0.240 175.876 176.600 -0.806 0.000 1.043 4212 K CA 0.467 56.384 56.287 -0.616 0.000 0.997 4212 K CB 0.359 32.330 32.500 -0.882 0.000 0.807 4212 K HN 0.192 nan 8.250 nan 0.000 0.497 4213 Y N 0.293 120.431 120.300 -0.270 0.000 2.363 4213 Y HA 0.257 4.806 4.550 -0.001 0.000 0.325 4213 Y C 0.666 176.199 175.900 -0.612 0.000 0.984 4213 Y CA -0.971 56.754 58.100 -0.625 0.000 1.248 4213 Y CB 1.397 39.314 38.460 -0.905 0.000 1.116 4213 Y HN -0.320 nan 8.280 nan 0.000 0.470 4214 K N 2.160 122.357 120.400 -0.338 0.000 2.365 4214 K HA 0.003 4.322 4.320 -0.001 0.000 0.197 4214 K C 1.042 177.579 176.600 -0.105 0.000 1.042 4214 K CA 0.518 56.708 56.287 -0.161 0.000 0.987 4214 K CB -0.139 32.334 32.500 -0.044 0.000 0.779 4214 K HN 0.778 nan 8.250 nan 0.000 0.484 4215 F N 0.043 120.050 119.950 0.094 0.000 2.795 4215 F HA 0.200 4.727 4.527 -0.000 0.000 0.303 4215 F C 0.293 176.126 175.800 0.056 0.000 1.186 4215 F CA -0.813 57.224 58.000 0.062 0.000 1.415 4215 F CB -0.555 38.476 39.000 0.052 0.000 1.106 4215 F HN -0.245 nan 8.300 nan 0.000 0.558 4216 L N 2.250 123.428 121.223 -0.074 0.000 2.322 4216 L HA 0.424 4.764 4.340 -0.001 0.000 0.281 4216 L C 0.792 177.671 176.870 0.015 0.000 1.014 4216 L CA -0.760 54.083 54.840 0.005 0.000 0.815 4216 L CB 1.703 43.712 42.059 -0.084 0.000 1.247 4216 L HN 0.204 nan 8.230 nan 0.000 0.421 4217 K N 3.271 123.696 120.400 0.041 0.000 2.374 4217 K HA 0.727 5.046 4.320 -0.001 0.000 0.196 4217 K C -0.403 176.214 176.600 0.029 0.000 1.023 4217 K CA 0.558 56.861 56.287 0.027 0.000 1.103 4217 K CB 0.631 33.145 32.500 0.023 0.000 0.848 4217 K HN 0.461 nan 8.250 nan 0.000 0.528 4218 A N 0.060 122.904 122.820 0.040 0.000 2.582 4218 A HA 0.639 4.959 4.320 -0.001 0.000 0.297 4218 A C -1.123 176.495 177.584 0.057 0.000 1.059 4218 A CA -0.336 51.733 52.037 0.054 0.000 0.705 4218 A CB 0.952 19.987 19.000 0.058 0.000 1.279 4218 A HN 0.388 nan 8.150 nan 0.000 0.404 4219 S N -0.100 115.638 115.700 0.063 0.000 2.656 4219 S HA 0.784 5.254 4.470 -0.001 0.000 0.273 4219 S C -0.117 174.517 174.600 0.058 0.000 1.168 4219 S CA -0.112 58.125 58.200 0.062 0.000 0.817 4219 S CB 1.212 64.451 63.200 0.066 0.000 1.146 4219 S HN 1.784 nan 8.310 nan 0.000 0.475 4220 T N 1.073 115.658 114.554 0.052 0.000 2.934 4220 T HA 0.113 4.463 4.350 -0.001 0.000 0.306 4220 T C 0.209 174.935 174.700 0.044 0.000 1.042 4220 T CA 0.219 62.342 62.100 0.038 0.000 1.145 4220 T CB -0.869 68.019 68.868 0.033 0.000 0.982 4220 T HN 0.653 nan 8.240 nan 0.000 0.544 4221 N N 3.641 122.368 118.700 0.044 0.000 2.663 4221 N HA 0.035 4.775 4.740 -0.001 0.000 0.250 4221 N C 1.651 177.222 175.510 0.101 0.000 1.129 4221 N CA -0.693 52.407 53.050 0.083 0.000 0.995 4221 N CB 0.318 38.866 38.487 0.101 0.000 1.324 4221 N HN 0.675 nan 8.380 nan 0.000 0.512 4222 E N 3.016 123.252 120.200 0.060 0.000 2.233 4222 E HA -0.275 4.074 4.350 -0.001 0.000 0.199 4222 E C 0.628 177.239 176.600 0.018 0.000 1.004 4222 E CA 1.289 57.708 56.400 0.032 0.000 0.819 4222 E CB -0.075 29.632 29.700 0.012 0.000 0.738 4222 E HN 0.549 nan 8.360 nan 0.000 0.478 4223 K N -0.003 120.422 120.400 0.042 0.000 2.209 4223 K HA -0.078 4.242 4.320 -0.001 0.000 0.204 4223 K C 0.853 177.292 176.600 -0.269 0.000 1.048 4223 K CA 0.802 57.037 56.287 -0.087 0.000 0.940 4223 K CB -0.212 32.270 32.500 -0.030 0.000 0.729 4223 K HN 0.256 nan 8.250 nan 0.000 0.451 4224 F N 0.119 120.053 119.950 -0.025 0.000 2.908 4224 F HA 0.297 4.823 4.527 -0.001 0.000 0.328 4224 F C 0.124 175.876 175.800 -0.081 0.000 1.211 4224 F CA -0.669 57.308 58.000 -0.038 0.000 1.291 4224 F CB 0.635 39.616 39.000 -0.032 0.000 0.962 4224 F HN -0.233 nan 8.300 nan 0.000 0.505 4225 A N 0.540 123.378 122.820 0.031 0.000 2.316 4225 A HA 0.564 4.884 4.320 -0.001 0.000 0.324 4225 A C -1.896 175.668 177.584 -0.033 0.000 1.375 4225 A CA -1.410 50.621 52.037 -0.010 0.000 0.882 4225 A CB 0.641 19.636 19.000 -0.008 0.000 1.152 4225 A HN 0.096 nan 8.150 nan 0.000 0.512 4226 P HA -0.212 nan 4.420 nan 0.000 0.215 4226 P C 1.872 179.150 177.300 -0.037 0.000 1.153 4226 P CA 2.101 65.175 63.100 -0.043 0.000 0.853 4226 P CB 0.190 31.863 31.700 -0.046 0.000 0.788 4227 S N -0.164 115.515 115.700 -0.035 0.000 2.440 4227 S HA -0.146 4.324 4.470 -0.001 0.000 0.238 4227 S C 1.551 176.138 174.600 -0.022 0.000 1.010 4227 S CA 1.329 59.513 58.200 -0.026 0.000 0.972 4227 S CB -1.387 61.800 63.200 -0.023 0.000 0.774 4227 S HN 0.367 nan 8.310 nan 0.000 0.501 4228 I N -2.682 117.874 120.570 -0.024 0.000 3.936 4228 I HA 0.448 4.617 4.170 -0.001 0.000 0.330 4228 I C 1.784 177.882 176.117 -0.031 0.000 1.509 4228 I CA -0.732 60.554 61.300 -0.022 0.000 1.126 4228 I CB 0.041 38.032 38.000 -0.016 0.000 1.115 4228 I HN 0.036 nan 8.210 nan 0.000 0.424 4229 R N 2.127 122.604 120.500 -0.039 0.000 2.133 4229 R HA -0.242 4.098 4.340 -0.001 0.000 0.245 4229 R C 1.320 177.593 176.300 -0.045 0.000 1.137 4229 R CA 2.871 58.941 56.100 -0.050 0.000 0.947 4229 R CB -0.251 30.019 30.300 -0.051 0.000 0.865 4229 R HN 0.425 nan 8.270 nan 0.000 0.437 4230 D N -0.074 120.306 120.400 -0.034 0.000 2.178 4230 D HA -0.139 4.501 4.640 -0.001 0.000 0.202 4230 D C 2.006 178.290 176.300 -0.027 0.000 0.974 4230 D CA 1.238 55.220 54.000 -0.029 0.000 0.841 4230 D CB -0.124 40.662 40.800 -0.023 0.000 0.953 4230 D HN 0.474 nan 8.370 nan 0.000 0.478 4231 Q N -0.095 119.690 119.800 -0.025 0.000 2.212 4231 Q HA 0.018 4.358 4.340 -0.001 0.000 0.199 4231 Q C 2.232 178.217 176.000 -0.026 0.000 0.950 4231 Q CA 0.183 55.973 55.803 -0.022 0.000 0.863 4231 Q CB 0.232 28.960 28.738 -0.016 0.000 0.944 4231 Q HN 0.087 nan 8.270 nan 0.000 0.465 4232 V N 1.002 120.897 119.914 -0.031 0.000 2.358 4232 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 4232 V C 0.576 176.647 176.094 -0.039 0.000 1.047 4232 V CA 1.144 63.423 62.300 -0.035 0.000 1.035 4232 V CB -0.106 31.691 31.823 -0.043 0.000 0.658 4232 V HN 0.573 nan 8.190 nan 0.000 0.452 4233 E N -0.069 120.104 120.200 -0.045 0.000 5.191 4233 E HA -0.198 4.152 4.350 -0.001 0.000 0.242 4233 E C 0.417 176.987 176.600 -0.049 0.000 1.756 4233 E CA 0.951 57.325 56.400 -0.044 0.000 1.170 4233 E CB -1.370 28.310 29.700 -0.033 0.000 0.962 4233 E HN 1.386 nan 8.360 nan 0.000 0.326 4234 G N 2.340 111.103 108.800 -0.062 0.000 2.183 4234 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.168 4234 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.168 4234 G C 0.380 175.217 174.900 -0.105 0.000 1.008 4234 G CA 0.604 45.664 45.100 -0.066 0.000 0.677 4234 G HN 0.902 nan 8.290 nan 0.000 0.498 4235 T N 0.035 114.516 114.554 -0.122 0.000 2.855 4235 T HA 0.376 4.725 4.350 -0.001 0.000 0.322 4235 T C 1.080 175.619 174.700 -0.269 0.000 1.088 4235 T CA 0.879 62.864 62.100 -0.191 0.000 1.104 4235 T CB 0.700 69.477 68.868 -0.152 0.000 0.996 4235 T HN 0.115 nan 8.240 nan 0.000 0.549 4236 Q N 2.090 121.602 119.800 -0.480 0.000 2.172 4236 Q HA 0.265 4.605 4.340 -0.001 0.000 0.217 4236 Q C -0.467 175.280 176.000 -0.423 0.000 0.832 4236 Q CA -0.157 55.311 55.803 -0.558 0.000 1.010 4236 Q CB 0.427 28.494 28.738 -1.119 0.000 1.133 4236 Q HN 0.554 nan 8.270 nan 0.000 0.489 4237 I N 3.031 123.426 120.570 -0.292 0.000 2.291 4237 I HA 0.267 4.436 4.170 -0.001 0.000 0.292 4237 I C -2.108 173.954 176.117 -0.091 0.000 1.064 4237 I CA -2.525 58.685 61.300 -0.150 0.000 1.269 4237 I CB 0.386 38.318 38.000 -0.113 0.000 1.418 4237 I HN -0.214 nan 8.210 nan 0.000 0.485 4238 P HA 0.055 nan 4.420 nan 0.000 0.268 4238 P C 0.809 178.090 177.300 -0.032 0.000 1.208 4238 P CA 0.099 63.176 63.100 -0.038 0.000 0.777 4238 P CB 0.909 32.599 31.700 -0.018 0.000 0.875 4239 A N 3.414 126.217 122.820 -0.028 0.000 1.863 4239 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 4239 A C 2.168 179.742 177.584 -0.017 0.000 1.233 4239 A CA 2.392 54.415 52.037 -0.024 0.000 0.655 4239 A CB -2.033 16.956 19.000 -0.020 0.000 0.839 4239 A HN 0.660 nan 8.150 nan 0.000 0.454 4240 G N -1.334 107.460 108.800 -0.011 0.000 2.916 4240 G HA2 0.301 4.261 3.960 -0.001 0.000 0.205 4240 G HA3 0.301 4.261 3.960 -0.001 0.000 0.205 4240 G C 0.243 175.141 174.900 -0.003 0.000 1.163 4240 G CA 0.562 45.658 45.100 -0.006 0.000 0.821 4240 G HN 0.329 nan 8.290 nan 0.000 0.515 4241 V N 0.085 119.996 119.914 -0.005 0.000 2.407 4241 V HA 0.281 4.400 4.120 -0.001 0.000 0.278 4241 V C 0.725 176.812 176.094 -0.010 0.000 1.037 4241 V CA -0.235 62.064 62.300 -0.001 0.000 0.900 4241 V CB 1.677 33.503 31.823 0.005 0.000 0.983 4241 V HN 0.294 nan 8.190 nan 0.000 0.459 4242 K N 2.814 123.208 120.400 -0.009 0.000 2.391 4242 K HA 0.577 4.896 4.320 -0.001 0.000 0.197 4242 K C 0.252 176.828 176.600 -0.040 0.000 1.087 4242 K CA 0.407 56.683 56.287 -0.019 0.000 1.012 4242 K CB 1.294 33.788 32.500 -0.010 0.000 0.925 4242 K HN 0.736 nan 8.250 nan 0.000 0.547 4243 A N 0.773 123.565 122.820 -0.046 0.000 2.549 4243 A HA 0.662 4.981 4.320 -0.001 0.000 0.297 4243 A C -1.397 176.109 177.584 -0.131 0.000 1.061 4243 A CA -0.601 51.366 52.037 -0.117 0.000 0.690 4243 A CB 1.751 20.684 19.000 -0.111 0.000 1.287 4243 A HN -0.097 nan 8.150 nan 0.000 0.402 4244 V N 1.168 120.922 119.914 -0.267 0.000 2.841 4244 V HA 0.617 4.736 4.120 -0.001 0.000 0.310 4244 V C -1.451 174.355 176.094 -0.480 0.000 1.090 4244 V CA -0.446 61.722 62.300 -0.221 0.000 0.930 4244 V CB 1.815 33.572 31.823 -0.110 0.000 1.014 4244 V HN 0.859 nan 8.190 nan 0.000 0.425 4245 Y N 1.456 121.695 120.300 -0.101 0.000 2.492 4245 Y HA 0.573 5.123 4.550 -0.001 0.000 0.346 4245 Y C -0.032 175.718 175.900 -0.250 0.000 0.997 4245 Y CA -0.577 57.426 58.100 -0.163 0.000 1.025 4245 Y CB 2.309 40.714 38.460 -0.093 0.000 1.263 4245 Y HN 0.655 nan 8.280 nan 0.000 0.454 4246 E N 3.125 123.208 120.200 -0.194 0.000 2.227 4246 E HA 0.512 4.861 4.350 -0.001 0.000 0.268 4246 E C -1.611 174.784 176.600 -0.343 0.000 0.907 4246 E CA -0.738 55.457 56.400 -0.342 0.000 0.786 4246 E CB 1.300 30.648 29.700 -0.587 0.000 1.191 4246 E HN 0.468 nan 8.360 nan 0.000 0.411 4247 I N 4.070 124.355 120.570 -0.474 0.000 2.355 4247 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 4247 I C -0.262 175.672 176.117 -0.304 0.000 0.999 4247 I CA -0.737 60.295 61.300 -0.448 0.000 1.163 4247 I CB 1.229 38.803 38.000 -0.709 0.000 1.316 4247 I HN 0.330 nan 8.210 nan 0.000 0.454 4248 V N 7.882 127.687 119.914 -0.182 0.000 2.472 4248 V HA 0.508 4.627 4.120 -0.001 0.000 0.290 4248 V C 0.146 176.269 176.094 0.048 0.000 1.037 4248 V CA -0.453 61.819 62.300 -0.047 0.000 0.908 4248 V CB 2.282 34.093 31.823 -0.019 0.000 0.985 4248 V HN 0.448 nan 8.190 nan 0.000 0.454 4249 I N 4.601 125.215 120.570 0.073 0.000 2.466 4249 I HA 0.489 4.659 4.170 -0.001 0.000 0.289 4249 I C -0.697 175.472 176.117 0.085 0.000 1.026 4249 I CA -0.616 60.736 61.300 0.087 0.000 1.078 4249 I CB 2.130 40.186 38.000 0.094 0.000 1.249 4249 I HN 0.475 nan 8.210 nan 0.000 0.429 4250 N N 3.404 122.153 118.700 0.081 0.000 2.361 4250 N HA 0.843 5.583 4.740 -0.001 0.000 0.302 4250 N C -0.421 175.119 175.510 0.050 0.000 1.074 4250 N CA -0.457 52.632 53.050 0.065 0.000 0.850 4250 N CB 2.395 40.924 38.487 0.070 0.000 1.228 4250 N HN 0.862 nan 8.380 nan 0.000 0.491 4251 G N -0.377 108.441 108.800 0.030 0.000 2.660 4251 G HA2 0.328 4.288 3.960 -0.001 0.000 0.290 4251 G HA3 0.328 4.288 3.960 -0.001 0.000 0.290 4251 G C 0.321 175.229 174.900 0.013 0.000 1.432 4251 G CA -0.675 44.440 45.100 0.025 0.000 0.807 4251 G HN 0.422 nan 8.290 nan 0.000 0.485 4252 L N -0.203 121.030 121.223 0.016 0.000 2.201 4252 L HA 0.114 4.453 4.340 -0.001 0.000 0.212 4252 L C 1.025 177.899 176.870 0.007 0.000 1.105 4252 L CA 1.355 56.204 54.840 0.014 0.000 0.775 4252 L CB -0.606 41.459 42.059 0.010 0.000 0.913 4252 L HN 0.742 nan 8.230 nan 0.000 0.440 4253 N N -3.597 115.104 118.700 0.001 0.000 3.046 4253 N HA 0.346 5.086 4.740 -0.001 0.000 0.243 4253 N C 0.103 175.615 175.510 0.002 0.000 1.452 4253 N CA -0.069 52.984 53.050 0.004 0.000 0.882 4253 N CB 0.895 39.388 38.487 0.011 0.000 1.425 4253 N HN -0.186 nan 8.380 nan 0.000 0.517 4254 A N -0.135 122.698 122.820 0.021 0.000 1.908 4254 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 4254 A C 1.349 178.942 177.584 0.016 0.000 1.181 4254 A CA 1.948 54.003 52.037 0.030 0.000 0.627 4254 A CB -0.985 18.057 19.000 0.071 0.000 0.818 4254 A HN 0.776 nan 8.150 nan 0.000 0.445 4255 D N -0.087 120.319 120.400 0.009 0.000 2.144 4255 D HA -0.085 4.555 4.640 -0.001 0.000 0.199 4255 D C 2.229 178.527 176.300 -0.003 0.000 0.984 4255 D CA 1.460 55.459 54.000 -0.002 0.000 0.834 4255 D CB -0.260 40.536 40.800 -0.006 0.000 0.955 4255 D HN 0.452 nan 8.370 nan 0.000 0.465 4256 A N 1.144 123.966 122.820 0.003 0.000 1.930 4256 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 4256 A C 2.216 179.810 177.584 0.017 0.000 1.175 4256 A CA 0.689 52.731 52.037 0.007 0.000 0.627 4256 A CB -0.367 18.638 19.000 0.009 0.000 0.815 4256 A HN 0.114 nan 8.150 nan 0.000 0.443 4257 I N 0.112 120.692 120.570 0.018 0.000 2.226 4257 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 4257 I C 2.165 178.302 176.117 0.034 0.000 1.100 4257 I CA 1.630 62.949 61.300 0.031 0.000 1.374 4257 I CB -1.148 36.864 38.000 0.020 0.000 1.057 4257 I HN 0.386 nan 8.210 nan 0.000 0.413 4258 K N 0.402 120.809 120.400 0.011 0.000 2.148 4258 K HA -0.191 4.129 4.320 -0.001 0.000 0.204 4258 K C 2.011 178.588 176.600 -0.037 0.000 1.050 4258 K CA 1.069 57.348 56.287 -0.014 0.000 0.942 4258 K CB -0.102 32.380 32.500 -0.030 0.000 0.724 4258 K HN 0.334 nan 8.250 nan 0.000 0.446 4259 E N 0.837 121.023 120.200 -0.024 0.000 2.072 4259 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 4259 E C 1.975 178.573 176.600 -0.003 0.000 0.985 4259 E CA 0.902 57.284 56.400 -0.030 0.000 0.801 4259 E CB 0.011 29.702 29.700 -0.016 0.000 0.750 4259 E HN 0.313 nan 8.360 nan 0.000 0.452 4260 A N 0.258 123.099 122.820 0.035 0.000 1.902 4260 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 4260 A C 2.352 180.008 177.584 0.120 0.000 1.181 4260 A CA 1.945 54.031 52.037 0.082 0.000 0.623 4260 A CB -0.905 18.156 19.000 0.101 0.000 0.818 4260 A HN 0.304 nan 8.150 nan 0.000 0.443 4261 T N -0.664 113.955 114.554 0.108 0.000 2.684 4261 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 4261 T C 2.086 176.761 174.700 -0.042 0.000 1.036 4261 T CA 1.595 63.769 62.100 0.123 0.000 1.148 4261 T CB -0.246 68.685 68.868 0.105 0.000 0.863 4261 T HN 0.560 nan 8.240 nan 0.000 0.436 4262 R N 0.441 120.880 120.500 -0.101 0.000 2.070 4262 R HA -0.086 4.254 4.340 -0.001 0.000 0.233 4262 R C 2.413 178.690 176.300 -0.040 0.000 1.137 4262 R CA 1.402 57.383 56.100 -0.199 0.000 0.945 4262 R CB -0.628 29.462 30.300 -0.351 0.000 0.845 4262 R HN 0.219 nan 8.270 nan 0.000 0.430 4263 V N 0.370 120.273 119.914 -0.018 0.000 2.407 4263 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 4263 V C 2.348 178.471 176.094 0.048 0.000 1.055 4263 V CA 2.047 64.362 62.300 0.025 0.000 1.049 4263 V CB -0.767 31.076 31.823 0.033 0.000 0.662 4263 V HN 0.697 nan 8.190 nan 0.000 0.455 4264 G N -0.334 108.507 108.800 0.068 0.000 2.402 4264 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.216 4264 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.216 4264 G C 1.563 176.437 174.900 -0.042 0.000 1.162 4264 G CA 0.880 46.072 45.100 0.153 0.000 0.777 4264 G HN 0.491 nan 8.290 nan 0.000 0.539 4265 I N 0.346 120.706 120.570 -0.350 0.000 2.315 4265 I HA -0.071 4.099 4.170 -0.001 0.000 0.248 4265 I C 2.628 178.690 176.117 -0.092 0.000 1.117 4265 I CA 0.517 61.590 61.300 -0.378 0.000 1.404 4265 I CB -0.159 37.632 38.000 -0.348 0.000 1.071 4265 I HN 0.126 nan 8.210 nan 0.000 0.419 4266 L N 0.529 121.768 121.223 0.028 0.000 2.083 4266 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 4266 L C 2.811 179.698 176.870 0.027 0.000 1.083 4266 L CA 1.327 56.197 54.840 0.050 0.000 0.752 4266 L CB -0.713 41.403 42.059 0.095 0.000 0.899 4266 L HN 0.232 nan 8.230 nan 0.000 0.433 4267 A N -0.080 122.763 122.820 0.039 0.000 1.897 4267 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 4267 A C 2.530 180.146 177.584 0.053 0.000 1.181 4267 A CA 1.363 53.429 52.037 0.048 0.000 0.620 4267 A CB -0.600 18.439 19.000 0.065 0.000 0.821 4267 A HN 0.356 nan 8.150 nan 0.000 0.443 4268 A N -0.021 122.841 122.820 0.071 0.000 1.933 4268 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 4268 A C 2.246 179.863 177.584 0.055 0.000 1.175 4268 A CA 2.218 54.312 52.037 0.095 0.000 0.628 4268 A CB -1.337 17.773 19.000 0.184 0.000 0.814 4268 A HN 0.745 nan 8.150 nan 0.000 0.444 4269 T N -2.790 111.772 114.554 0.015 0.000 3.163 4269 T HA 0.064 4.414 4.350 -0.001 0.000 0.260 4269 T C 1.265 175.966 174.700 0.002 0.000 1.156 4269 T CA 0.800 62.896 62.100 -0.006 0.000 1.072 4269 T CB -0.049 68.787 68.868 -0.054 0.000 0.937 4269 T HN 0.283 nan 8.240 nan 0.000 0.528 4270 K N 0.679 121.088 120.400 0.014 0.000 2.400 4270 K HA 0.237 4.557 4.320 -0.001 0.000 0.194 4270 K C 0.446 177.057 176.600 0.018 0.000 1.033 4270 K CA 0.011 56.306 56.287 0.014 0.000 1.021 4270 K CB 0.192 32.703 32.500 0.018 0.000 0.808 4270 K HN 0.420 nan 8.250 nan 0.000 0.505 4271 I N 3.480 124.065 120.570 0.026 0.000 2.371 4271 I HA 0.175 4.345 4.170 -0.001 0.000 0.290 4271 I C -2.295 173.837 176.117 0.026 0.000 1.028 4271 I CA -3.273 58.044 61.300 0.028 0.000 1.345 4271 I CB 0.282 38.306 38.000 0.039 0.000 1.407 4271 I HN -0.242 nan 8.210 nan 0.000 0.501 4272 P HA 0.264 nan 4.420 nan 0.000 0.268 4272 P C 0.841 178.157 177.300 0.025 0.000 1.204 4272 P CA 0.457 63.568 63.100 0.019 0.000 0.768 4272 P CB 0.751 32.460 31.700 0.016 0.000 0.842 4273 G N 1.036 109.850 108.800 0.024 0.000 2.238 4273 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 4273 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 4273 G C 0.009 174.930 174.900 0.035 0.000 0.996 4273 G CA -0.280 44.837 45.100 0.029 0.000 0.632 4273 G HN 0.526 nan 8.290 nan 0.000 0.503 4274 V N 1.781 121.718 119.914 0.038 0.000 2.521 4274 V HA 0.339 4.459 4.120 -0.001 0.000 0.286 4274 V C 1.636 177.749 176.094 0.031 0.000 1.034 4274 V CA 0.595 62.923 62.300 0.047 0.000 1.045 4274 V CB 1.457 33.310 31.823 0.050 0.000 0.974 4274 V HN 0.187 nan 8.190 nan 0.000 0.480 4275 V N 4.009 123.944 119.914 0.036 0.000 2.788 4275 V HA 0.200 4.319 4.120 -0.001 0.000 0.241 4275 V C 0.595 176.702 176.094 0.022 0.000 1.083 4275 V CA 0.940 63.254 62.300 0.024 0.000 1.103 4275 V CB 0.113 31.950 31.823 0.023 0.000 0.800 4275 V HN 0.892 nan 8.190 nan 0.000 0.476 4276 K N -0.139 120.287 120.400 0.043 0.000 2.536 4276 K HA 0.503 4.823 4.320 -0.001 0.000 0.269 4276 K C -2.147 174.497 176.600 0.074 0.000 0.965 4276 K CA -0.653 55.659 56.287 0.043 0.000 0.860 4276 K CB 2.627 35.157 32.500 0.050 0.000 1.423 4276 K HN -0.030 nan 8.250 nan 0.000 0.438 4277 I N 2.501 123.099 120.570 0.048 0.000 2.608 4277 I HA 0.439 4.609 4.170 -0.001 0.000 0.295 4277 I C 0.015 176.160 176.117 0.048 0.000 1.049 4277 I CA -0.322 61.023 61.300 0.074 0.000 1.063 4277 I CB 1.465 39.456 38.000 -0.015 0.000 1.248 4277 I HN 1.028 nan 8.210 nan 0.000 0.424 4278 T N 1.289 115.881 114.554 0.063 0.000 2.648 4278 T HA 0.916 5.266 4.350 -0.001 0.000 0.304 4278 T C -0.955 173.592 174.700 -0.255 0.000 1.312 4278 T CA -0.688 61.368 62.100 -0.073 0.000 1.023 4278 T CB 2.187 71.022 68.868 -0.056 0.000 1.612 4278 T HN 0.859 nan 8.240 nan 0.000 0.487 4279 A N -0.720 121.771 122.820 -0.549 0.000 2.569 4279 A HA 0.960 5.280 4.320 -0.001 0.000 0.290 4279 A C -0.102 176.756 177.584 -1.209 0.000 1.136 4279 A CA -0.492 51.042 52.037 -0.838 0.000 0.710 4279 A CB 1.244 20.047 19.000 -0.329 0.000 1.303 4279 A HN 1.623 nan 8.150 nan 0.000 0.413 4280 G N 0.713 108.843 108.800 -1.118 0.000 2.379 4280 G HA2 0.576 4.536 3.960 -0.001 0.000 0.327 4280 G HA3 0.576 4.536 3.960 -0.001 0.000 0.327 4280 G C -0.657 173.996 174.900 -0.412 0.000 1.145 4280 G CA -0.376 44.302 45.100 -0.704 0.000 0.905 4280 G HN 1.073 nan 8.290 nan 0.000 0.466 4281 N N -0.229 118.194 118.700 -0.462 0.000 2.972 4281 N HA 0.259 4.999 4.740 -0.001 0.000 0.262 4281 N C -1.423 173.846 175.510 -0.401 0.000 1.478 4281 N CA -0.850 52.022 53.050 -0.297 0.000 0.841 4281 N CB 1.421 39.626 38.487 -0.469 0.000 1.512 4281 N HN 0.350 nan 8.380 nan 0.000 0.548 4282 Y N -0.968 119.381 120.300 0.082 0.000 2.698 4282 Y HA 0.430 4.980 4.550 -0.001 0.000 0.261 4282 Y C 1.351 177.331 175.900 0.133 0.000 1.104 4282 Y CA -0.123 58.047 58.100 0.117 0.000 1.145 4282 Y CB 0.396 38.958 38.460 0.170 0.000 1.191 4282 Y HN 0.973 nan 8.280 nan 0.000 0.564 4283 G N 0.105 109.048 108.800 0.238 0.000 2.168 4283 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.257 4283 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.257 4283 G C 1.157 176.233 174.900 0.294 0.000 0.997 4283 G CA 0.391 45.647 45.100 0.260 0.000 0.708 4283 G HN 1.324 nan 8.290 nan 0.000 0.520 4284 G N -1.055 107.954 108.800 0.348 0.000 2.147 4284 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 4284 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 4284 G C 0.293 175.280 174.900 0.145 0.000 1.005 4284 G CA 1.048 46.263 45.100 0.193 0.000 0.713 4284 G HN 1.189 nan 8.290 nan 0.000 0.515 4285 K N -0.696 119.822 120.400 0.197 0.000 3.174 4285 K HA 0.623 4.943 4.320 -0.001 0.000 0.207 4285 K C 0.512 177.204 176.600 0.153 0.000 1.190 4285 K CA -0.369 56.010 56.287 0.154 0.000 1.054 4285 K CB 0.648 33.240 32.500 0.152 0.000 1.154 4285 K HN 0.270 nan 8.250 nan 0.000 0.495 4286 L N -2.037 119.277 121.223 0.150 0.000 3.583 4286 L HA 0.142 4.481 4.340 -0.001 0.000 0.402 4286 L C -0.265 176.811 176.870 0.343 0.000 0.981 4286 L CA 0.478 55.430 54.840 0.187 0.000 1.807 4286 L CB 0.426 42.515 42.059 0.051 0.000 2.565 4286 L HN 0.229 nan 8.230 nan 0.000 0.547 4287 G N -0.321 108.539 108.800 0.101 0.000 2.524 4287 G HA2 0.427 4.386 3.960 -0.001 0.000 0.310 4287 G HA3 0.427 4.386 3.960 -0.001 0.000 0.310 4287 G C 0.037 174.913 174.900 -0.041 0.000 1.279 4287 G CA 0.120 45.162 45.100 -0.097 0.000 0.974 4287 G HN 0.024 nan 8.290 nan 0.000 0.484 4288 K N -0.365 120.027 120.400 -0.014 0.000 2.211 4288 K HA 0.036 4.356 4.320 -0.001 0.000 0.201 4288 K C -0.147 176.273 176.600 -0.300 0.000 1.052 4288 K CA 0.442 56.629 56.287 -0.167 0.000 0.973 4288 K CB -0.022 32.320 32.500 -0.264 0.000 0.766 4288 K HN 0.606 nan 8.250 nan 0.000 0.466 4289 H N 0.311 119.326 119.070 -0.092 0.000 2.519 4289 H HA 0.312 4.868 4.556 -0.000 0.000 0.316 4289 H C -1.056 174.219 175.328 -0.088 0.000 1.065 4289 H CA -0.630 55.370 56.048 -0.079 0.000 1.264 4289 H CB 0.975 30.704 29.762 -0.055 0.000 1.413 4289 H HN -0.022 nan 8.280 nan 0.000 0.465 4290 I N 3.785 124.357 120.570 0.003 0.000 2.404 4290 I HA 0.210 4.380 4.170 -0.001 0.000 0.293 4290 I C -0.492 175.641 176.117 0.027 0.000 0.992 4290 I CA -0.490 60.799 61.300 -0.019 0.000 1.149 4290 I CB 1.186 39.051 38.000 -0.226 0.000 1.315 4290 I HN 0.473 nan 8.210 nan 0.000 0.446 4291 I N 6.556 127.185 120.570 0.098 0.000 2.371 4291 I HA 0.284 4.454 4.170 -0.001 0.000 0.282 4291 I C -0.183 176.010 176.117 0.128 0.000 1.031 4291 I CA -0.310 61.043 61.300 0.088 0.000 1.180 4291 I CB 0.277 38.329 38.000 0.086 0.000 1.336 4291 I HN 0.360 nan 8.210 nan 0.000 0.467 4292 N N 6.704 125.455 118.700 0.086 0.000 2.402 4292 N HA 0.119 4.859 4.740 -0.001 0.000 0.252 4292 N C 1.041 176.608 175.510 0.094 0.000 1.118 4292 N CA -0.333 52.784 53.050 0.111 0.000 0.945 4292 N CB 1.410 39.932 38.487 0.058 0.000 1.147 4292 N HN 0.407 nan 8.380 nan 0.000 0.495 4293 L N 2.545 123.844 121.223 0.127 0.000 2.189 4293 L HA -0.194 4.146 4.340 -0.001 0.000 0.214 4293 L C 2.072 179.066 176.870 0.207 0.000 1.097 4293 L CA 1.246 56.188 54.840 0.171 0.000 0.764 4293 L CB -0.809 41.352 42.059 0.171 0.000 0.900 4293 L HN 0.645 nan 8.230 nan 0.000 0.436 4294 N N 0.166 118.951 118.700 0.142 0.000 2.192 4294 N HA -0.223 4.517 4.740 -0.001 0.000 0.188 4294 N C 1.030 176.600 175.510 0.101 0.000 1.013 4294 N CA 1.138 54.261 53.050 0.122 0.000 0.863 4294 N CB 0.124 38.661 38.487 0.083 0.000 0.990 4294 N HN 0.541 nan 8.380 nan 0.000 0.430 4295 E N -0.228 120.002 120.200 0.051 0.000 2.465 4295 E HA 0.090 4.440 4.350 -0.001 0.000 0.195 4295 E C 0.863 177.409 176.600 -0.090 0.000 1.028 4295 E CA -0.160 56.238 56.400 -0.004 0.000 0.899 4295 E CB 0.518 30.209 29.700 -0.014 0.000 1.032 4295 E HN 0.438 nan 8.360 nan 0.000 0.468 4296 L N -0.217 120.898 121.223 -0.180 0.000 2.554 4296 L HA 0.265 4.604 4.340 -0.001 0.000 0.225 4296 L C 0.088 176.394 176.870 -0.939 0.000 1.104 4296 L CA 0.265 54.752 54.840 -0.588 0.000 0.866 4296 L CB 0.172 41.736 42.059 -0.825 0.000 1.047 4296 L HN 0.042 nan 8.230 nan 0.000 0.468 4297 F N 0.000 119.936 119.950 -0.024 0.000 2.286 4297 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 4297 F CA 0.000 57.985 58.000 -0.024 0.000 1.383 4297 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 4297 F HN 0.000 nan 8.300 nan 0.000 0.574