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 1vbs_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.121 176.094 0.045 0.000 1.182 2 V CA 0.000 62.321 62.300 0.036 0.000 1.235 2 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 N N 2.995 121.731 118.700 0.059 0.000 2.411 3 N HA 0.215 nan 4.740 nan 0.000 0.261 3 N C -1.752 173.790 175.510 0.053 0.000 1.248 3 N CA -0.869 52.224 53.050 0.071 0.000 0.885 3 N CB 0.124 38.677 38.487 0.109 0.000 1.062 3 N HN -0.123 8.294 8.380 0.062 0.000 0.471 4 P HA 0.003 nan 4.420 nan 0.000 0.271 4 P C -1.293 176.035 177.300 0.046 0.000 1.233 4 P CA -0.387 62.742 63.100 0.048 0.000 0.789 4 P CB 0.777 32.508 31.700 0.053 0.000 0.951 5 T N 0.572 115.164 114.554 0.063 0.000 2.949 5 T HA 0.446 nan 4.350 nan 0.000 0.300 5 T C -1.471 173.302 174.700 0.121 0.000 0.988 5 T CA -0.202 61.944 62.100 0.078 0.000 0.993 5 T CB 1.538 70.444 68.868 0.064 0.000 0.984 5 T HN -0.218 7.967 8.240 0.067 0.095 0.442 6 V N 1.319 121.323 119.914 0.149 0.000 3.177 6 V HA 1.226 nan 4.120 nan 0.000 0.319 6 V C -2.221 173.995 176.094 0.204 0.000 1.125 6 V CA -3.777 58.600 62.300 0.129 0.000 1.029 6 V CB 2.952 34.823 31.823 0.080 0.000 1.119 6 V HN 0.142 8.431 8.190 0.165 0.000 0.452 7 F N -4.172 115.864 119.950 0.143 0.000 2.643 7 F HA 0.993 nan 4.527 nan 0.000 0.314 7 F C -2.621 173.399 175.800 0.366 0.000 1.096 7 F CA -2.815 55.254 58.000 0.115 0.000 0.953 7 F CB 3.472 42.512 39.000 0.067 0.000 1.345 7 F HN 0.129 8.194 8.300 -0.393 0.000 0.468 8 F N -1.537 118.641 119.950 0.380 0.000 2.539 8 F HA 0.440 nan 4.527 nan 0.000 0.318 8 F C -1.603 174.412 175.800 0.358 0.000 1.135 8 F CA -2.903 55.285 58.000 0.312 0.000 0.915 8 F CB 3.099 42.328 39.000 0.381 0.000 1.176 8 F HN 0.836 9.446 8.300 0.516 0.000 0.440 9 D N 4.591 125.293 120.400 0.505 0.000 2.396 9 D HA 0.492 nan 4.640 nan 0.000 0.225 9 D C -0.906 175.535 176.300 0.236 0.000 1.121 9 D CA -0.271 53.920 54.000 0.319 0.000 0.853 9 D CB 1.126 42.086 40.800 0.267 0.000 1.043 9 D HN 0.622 9.269 8.370 0.463 0.000 0.500 10 I N 2.792 123.482 120.570 0.200 0.000 2.581 10 I HA 0.423 nan 4.170 nan 0.000 0.288 10 I C -1.438 174.725 176.117 0.078 0.000 1.047 10 I CA -1.328 60.060 61.300 0.146 0.000 1.374 10 I CB 0.065 38.132 38.000 0.112 0.000 1.423 10 I HN 0.542 8.866 8.210 0.190 0.000 0.549 11 A N 5.232 128.081 122.820 0.047 0.000 2.427 11 A HA 0.627 nan 4.320 nan 0.000 0.298 11 A C -2.299 175.253 177.584 -0.053 0.000 1.036 11 A CA -0.831 51.209 52.037 0.005 0.000 0.701 11 A CB 3.034 22.047 19.000 0.021 0.000 1.250 11 A HN 0.179 8.366 8.150 0.062 0.000 0.412 12 V N 2.577 122.420 119.914 -0.119 0.000 2.370 12 V HA 0.368 nan 4.120 nan 0.000 0.279 12 V C 0.098 176.097 176.094 -0.157 0.000 1.029 12 V CA -1.505 60.647 62.300 -0.248 0.000 0.870 12 V CB 0.136 31.663 31.823 -0.494 0.000 0.984 12 V HN 0.354 8.489 8.190 -0.091 0.000 0.451 13 D N 8.881 129.205 120.400 -0.127 0.000 2.733 13 D HA -0.442 nan 4.640 nan 0.000 0.232 13 D C 0.142 176.418 176.300 -0.041 0.000 1.161 13 D CA 1.761 55.719 54.000 -0.070 0.000 0.653 13 D CB -1.318 39.443 40.800 -0.065 0.000 1.052 13 D HN 1.131 9.294 8.370 -0.144 0.120 0.424 14 G N -5.113 103.668 108.800 -0.032 0.000 2.254 14 G HA2 -0.462 nan 3.960 nan 0.000 0.225 14 G HA3 -0.462 nan 3.960 nan 0.000 0.225 14 G C -0.490 174.406 174.900 -0.007 0.000 1.003 14 G CA -0.111 44.982 45.100 -0.013 0.000 0.622 14 G HN 0.090 8.322 8.290 -0.038 0.035 0.507 15 E N 2.891 123.082 120.200 -0.016 0.000 2.227 15 E HA 0.429 nan 4.350 nan 0.000 0.282 15 E C -2.038 174.561 176.600 -0.001 0.000 1.015 15 E CA -2.831 53.566 56.400 -0.005 0.000 0.823 15 E CB 1.227 30.925 29.700 -0.003 0.000 1.081 15 E HN -0.299 7.986 8.360 -0.032 0.056 0.396 16 P HA 0.065 nan 4.420 nan 0.000 0.269 16 P C -1.507 175.806 177.300 0.021 0.000 1.209 16 P CA 0.432 63.546 63.100 0.022 0.000 0.776 16 P CB 0.815 32.530 31.700 0.026 0.000 0.876 17 L N 1.471 122.711 121.223 0.029 0.000 2.717 17 L HA 0.358 nan 4.340 nan 0.000 0.239 17 L C -0.518 176.374 176.870 0.036 0.000 1.086 17 L CA -0.650 54.210 54.840 0.034 0.000 0.897 17 L CB 2.138 44.217 42.059 0.033 0.000 1.214 17 L HN 0.361 8.613 8.230 0.038 0.000 0.508 18 G N -1.588 107.237 108.800 0.041 0.000 2.359 18 G HA2 -0.213 nan 3.960 nan 0.000 0.303 18 G HA3 -0.213 nan 3.960 nan 0.000 0.303 18 G C -3.473 171.462 174.900 0.059 0.000 1.293 18 G CA -0.602 44.519 45.100 0.034 0.000 0.964 18 G HN -0.996 7.325 8.290 0.051 0.000 0.531 19 R N -0.248 120.274 120.500 0.036 0.000 2.445 19 R HA 0.785 nan 4.340 nan 0.000 0.308 19 R C -1.136 175.176 176.300 0.021 0.000 0.961 19 R CA -0.887 55.252 56.100 0.065 0.000 0.862 19 R CB 1.711 32.005 30.300 -0.010 0.000 1.144 19 R HN 0.083 8.357 8.270 0.007 0.000 0.447 20 V N 7.569 127.506 119.914 0.039 0.000 2.459 20 V HA 0.512 nan 4.120 nan 0.000 0.295 20 V C -1.560 174.325 176.094 -0.349 0.000 1.029 20 V CA -1.324 60.864 62.300 -0.187 0.000 0.874 20 V CB 1.662 33.356 31.823 -0.214 0.000 0.985 20 V HN 0.941 9.235 8.190 0.172 0.000 0.438 21 S N 3.719 119.133 115.700 -0.478 0.000 2.536 21 S HA 0.951 nan 4.470 nan 0.000 0.298 21 S C -1.142 173.077 174.600 -0.635 0.000 1.083 21 S CA -2.151 55.815 58.200 -0.390 0.000 0.995 21 S CB 2.684 65.834 63.200 -0.084 0.000 1.058 21 S HN 0.528 8.585 8.310 -0.421 0.000 0.488 22 F N -0.189 119.677 119.950 -0.139 0.000 2.577 22 F HA 0.742 nan 4.527 nan 0.000 0.318 22 F C -1.569 174.106 175.800 -0.208 0.000 1.065 22 F CA -1.527 56.337 58.000 -0.227 0.000 0.929 22 F CB 3.953 42.736 39.000 -0.361 0.000 1.237 22 F HN 0.825 9.166 8.300 0.069 0.000 0.468 23 E N 0.762 120.911 120.200 -0.085 0.000 2.166 23 E HA 0.601 nan 4.350 nan 0.000 0.275 23 E C -1.437 174.902 176.600 -0.435 0.000 0.941 23 E CA -1.859 54.444 56.400 -0.162 0.000 0.784 23 E CB 2.760 32.391 29.700 -0.114 0.000 1.115 23 E HN 0.588 8.871 8.360 -0.128 0.000 0.399 24 L N 5.394 126.448 121.223 -0.283 0.000 2.282 24 L HA 0.385 nan 4.340 nan 0.000 0.288 24 L C 0.063 176.828 176.870 -0.175 0.000 1.033 24 L CA -1.574 53.072 54.840 -0.323 0.000 0.807 24 L CB 1.343 43.376 42.059 -0.043 0.000 1.209 24 L HN 0.416 8.575 8.230 -0.118 0.000 0.423 25 F N 3.777 123.735 119.950 0.014 0.000 2.659 25 F HA 0.065 nan 4.527 nan 0.000 0.360 25 F C 0.017 175.842 175.800 0.042 0.000 1.218 25 F CA -2.219 55.791 58.000 0.016 0.000 1.317 25 F CB -2.908 36.088 39.000 -0.007 0.000 1.697 25 F HN 0.733 8.612 8.300 -0.519 0.110 0.637 26 A N 3.397 126.324 122.820 0.179 0.000 2.125 26 A HA -0.284 nan 4.320 nan 0.000 0.219 26 A C 0.547 178.192 177.584 0.103 0.000 1.156 26 A CA 2.485 54.595 52.037 0.121 0.000 0.671 26 A CB -0.774 18.277 19.000 0.085 0.000 0.794 26 A HN 0.027 8.287 8.150 0.151 -0.020 0.459 27 D N -3.672 116.797 120.400 0.115 0.000 2.355 27 D HA -0.113 nan 4.640 nan 0.000 0.218 27 D C 0.807 177.140 176.300 0.054 0.000 1.004 27 D CA 1.155 55.198 54.000 0.071 0.000 0.880 27 D CB 0.007 40.842 40.800 0.059 0.000 0.911 27 D HN -0.365 8.221 8.370 0.154 -0.124 0.528 28 K N -3.165 117.284 120.400 0.081 0.000 2.511 28 K HA 0.247 nan 4.320 nan 0.000 0.206 28 K C -0.362 176.275 176.600 0.060 0.000 1.333 28 K CA 0.436 56.752 56.287 0.049 0.000 0.957 28 K CB 3.697 36.206 32.500 0.015 0.000 1.172 28 K HN -0.376 7.771 8.250 0.133 0.182 0.547 29 V N -4.724 115.253 119.914 0.104 0.000 2.546 29 V HA 0.601 nan 4.120 nan 0.000 0.260 29 V C -2.500 173.648 176.094 0.089 0.000 0.933 29 V CA -3.552 58.803 62.300 0.091 0.000 0.994 29 V CB -0.956 30.949 31.823 0.136 0.000 1.160 29 V HN -0.221 8.055 8.190 0.143 0.000 0.523 30 P HA -0.213 nan 4.420 nan 0.000 0.215 30 P C 1.237 178.559 177.300 0.037 0.000 1.153 30 P CA 3.079 66.207 63.100 0.047 0.000 0.853 30 P CB 0.266 31.981 31.700 0.026 0.000 0.788 31 K N -2.076 118.330 120.400 0.010 0.000 2.057 31 K HA -0.239 nan 4.320 nan 0.000 0.206 31 K C 2.531 179.153 176.600 0.037 0.000 1.050 31 K CA 3.528 59.800 56.287 -0.025 0.000 0.935 31 K CB 0.049 32.450 32.500 -0.165 0.000 0.715 31 K HN -0.019 8.696 8.250 0.004 -0.463 0.439 32 T N 1.833 116.442 114.554 0.091 0.000 2.777 32 T HA -0.216 nan 4.350 nan 0.000 0.266 32 T C 1.749 176.401 174.700 -0.079 0.000 1.040 32 T CA 4.465 66.614 62.100 0.081 0.000 1.141 32 T CB -0.478 68.396 68.868 0.011 0.000 0.868 32 T HN 0.011 8.654 8.240 0.090 -0.349 0.444 33 A N 0.995 123.832 122.820 0.028 0.000 1.902 33 A HA -0.250 nan 4.320 nan 0.000 0.217 33 A C 1.588 179.229 177.584 0.094 0.000 1.181 33 A CA 3.329 55.431 52.037 0.108 0.000 0.623 33 A CB -0.767 18.316 19.000 0.139 0.000 0.818 33 A HN 0.286 8.477 8.150 0.069 0.000 0.443 34 E N -1.621 118.611 120.200 0.053 0.000 2.150 34 E HA -0.335 nan 4.350 nan 0.000 0.193 34 E C 2.119 178.688 176.600 -0.052 0.000 0.985 34 E CA 2.468 58.877 56.400 0.015 0.000 0.814 34 E CB -0.245 29.469 29.700 0.024 0.000 0.752 34 E HN -0.204 8.190 8.360 0.056 0.000 0.466 35 N N 0.134 118.793 118.700 -0.067 0.000 2.084 35 N HA -0.282 nan 4.740 nan 0.000 0.190 35 N C 1.844 177.328 175.510 -0.045 0.000 1.030 35 N CA 3.182 56.129 53.050 -0.172 0.000 0.849 35 N CB -0.020 38.390 38.487 -0.129 0.000 1.012 35 N HN -0.597 7.678 8.380 -0.013 0.097 0.423 36 F N 0.941 120.834 119.950 -0.095 0.000 2.146 36 F HA -0.258 nan 4.527 nan 0.000 0.298 36 F C 1.572 177.374 175.800 0.003 0.000 1.096 36 F CA 3.411 61.424 58.000 0.022 0.000 1.275 36 F CB 0.414 39.461 39.000 0.078 0.000 1.008 36 F HN -0.498 7.888 8.300 0.143 0.000 0.480 37 R N -0.274 120.307 120.500 0.134 0.000 2.080 37 R HA -0.505 nan 4.340 nan 0.000 0.236 37 R C 1.971 178.196 176.300 -0.125 0.000 1.137 37 R CA 3.742 59.855 56.100 0.021 0.000 0.943 37 R CB -0.093 30.226 30.300 0.033 0.000 0.846 37 R HN 0.312 8.691 8.270 0.182 0.000 0.431 38 A N -1.604 121.114 122.820 -0.170 0.000 1.972 38 A HA -0.200 nan 4.320 nan 0.000 0.219 38 A C 2.562 179.910 177.584 -0.392 0.000 1.169 38 A CA 2.827 54.704 52.037 -0.266 0.000 0.635 38 A CB -0.744 18.082 19.000 -0.290 0.000 0.810 38 A HN -0.178 7.892 8.150 -0.133 0.000 0.446 39 L N -3.641 117.307 121.223 -0.458 0.000 2.217 39 L HA -0.321 nan 4.340 nan 0.000 0.211 39 L C 2.286 178.767 176.870 -0.649 0.000 1.107 39 L CA 2.533 56.944 54.840 -0.715 0.000 0.783 39 L CB -0.391 41.059 42.059 -1.015 0.000 0.919 39 L HN -0.104 7.907 8.230 -0.366 0.000 0.442 40 S N -0.112 115.346 115.700 -0.403 0.000 2.414 40 S HA -0.161 nan 4.470 nan 0.000 0.227 40 S C 1.427 175.895 174.600 -0.221 0.000 1.022 40 S CA 3.727 61.806 58.200 -0.201 0.000 0.958 40 S CB 0.045 63.154 63.200 -0.152 0.000 0.797 40 S HN -0.169 7.787 8.310 -0.374 0.129 0.493 41 T N -6.007 108.407 114.554 -0.234 0.000 3.054 41 T HA 0.203 nan 4.350 nan 0.000 0.259 41 T C 1.502 176.071 174.700 -0.218 0.000 1.092 41 T CA 0.088 62.072 62.100 -0.194 0.000 1.121 41 T CB 0.420 69.195 68.868 -0.155 0.000 0.912 41 T HN -0.507 7.583 8.240 -0.251 0.000 0.489 42 G N 3.884 112.499 108.800 -0.308 0.000 2.147 42 G HA2 -0.369 nan 3.960 nan 0.000 0.244 42 G HA3 -0.369 nan 3.960 nan 0.000 0.244 42 G C 0.688 175.396 174.900 -0.320 0.000 1.005 42 G CA 0.392 45.287 45.100 -0.342 0.000 0.713 42 G HN -0.218 7.857 8.290 -0.359 0.000 0.515 43 E N -0.289 119.727 120.200 -0.308 0.000 2.274 43 E HA -0.159 nan 4.350 nan 0.000 0.194 43 E C 0.801 177.223 176.600 -0.296 0.000 0.996 43 E CA 1.915 58.164 56.400 -0.252 0.000 0.840 43 E CB -0.276 29.304 29.700 -0.201 0.000 0.772 43 E HN -0.356 7.787 8.360 -0.316 0.027 0.491 44 K N -2.695 117.426 120.400 -0.464 0.000 2.444 44 K HA 0.071 nan 4.320 nan 0.000 0.193 44 K C 0.354 176.659 176.600 -0.492 0.000 1.024 44 K CA -1.012 54.968 56.287 -0.512 0.000 1.077 44 K CB -0.381 31.666 32.500 -0.754 0.000 0.833 44 K HN -0.293 7.598 8.250 -0.555 0.027 0.517 45 G N -0.866 107.679 108.800 -0.425 0.000 2.195 45 G HA2 -0.369 nan 3.960 nan 0.000 0.224 45 G HA3 -0.369 nan 3.960 nan 0.000 0.224 45 G C -1.361 173.464 174.900 -0.125 0.000 0.990 45 G CA 0.196 45.178 45.100 -0.197 0.000 0.639 45 G HN -0.217 7.644 8.290 -0.416 0.179 0.514 46 F N -4.540 115.250 119.950 -0.267 0.000 2.711 46 F HA 0.497 nan 4.527 nan 0.000 0.313 46 F C -2.199 173.213 175.800 -0.648 0.000 1.141 46 F CA -2.710 55.043 58.000 -0.412 0.000 0.941 46 F CB 1.710 40.500 39.000 -0.351 0.000 1.349 46 F HN -0.738 6.855 8.300 -1.084 0.057 0.464 47 G N -2.095 106.217 108.800 -0.813 0.000 2.360 47 G HA2 -0.086 nan 3.960 nan 0.000 0.276 47 G HA3 -0.086 nan 3.960 nan 0.000 0.276 47 G C -1.524 172.866 174.900 -0.850 0.000 1.256 47 G CA 0.289 44.788 45.100 -1.000 0.000 0.890 47 G HN -0.524 7.280 8.290 -0.811 0.000 0.486 48 Y N -1.606 118.465 120.300 -0.381 0.000 2.457 48 Y HA -0.161 nan 4.550 nan 0.000 0.292 48 Y C 0.858 176.628 175.900 -0.217 0.000 1.125 48 Y CA 0.248 58.200 58.100 -0.248 0.000 1.254 48 Y CB 0.819 39.075 38.460 -0.340 0.000 1.012 48 Y HN -0.059 7.825 8.280 -0.660 0.000 0.555 49 K N 0.244 120.598 120.400 -0.077 0.000 2.466 49 K HA -0.421 nan 4.320 nan 0.000 0.278 49 K C 0.863 177.461 176.600 -0.004 0.000 1.048 49 K CA 2.087 58.343 56.287 -0.052 0.000 1.088 49 K CB -0.469 31.992 32.500 -0.065 0.000 0.884 49 K HN -0.406 7.755 8.250 -0.149 0.000 0.478 50 G N 6.202 115.015 108.800 0.021 0.000 2.213 50 G HA2 -0.337 nan 3.960 nan 0.000 0.236 50 G HA3 -0.337 nan 3.960 nan 0.000 0.236 50 G C -0.615 174.351 174.900 0.110 0.000 0.991 50 G CA 0.055 45.188 45.100 0.056 0.000 0.629 50 G HN 1.050 9.240 8.290 0.006 0.103 0.517 51 S N 1.006 116.783 115.700 0.129 0.000 2.614 51 S HA 0.249 nan 4.470 nan 0.000 0.265 51 S C -0.647 174.030 174.600 0.129 0.000 1.303 51 S CA -0.373 57.950 58.200 0.205 0.000 1.000 51 S CB 2.114 65.456 63.200 0.237 0.000 0.935 51 S HN -0.013 8.165 8.310 0.083 0.181 0.551 52 C N -2.678 116.720 119.300 0.163 0.000 2.595 52 C HA 0.903 nan 4.460 nan 0.000 0.338 52 C C -0.569 174.461 174.990 0.067 0.000 1.219 52 C CA -2.865 56.247 59.018 0.157 0.000 1.811 52 C CB 3.347 31.186 27.740 0.166 0.000 2.313 52 C HN 0.088 8.459 8.230 0.235 0.000 0.499 53 F N 1.738 121.726 119.950 0.063 0.000 2.390 53 F HA 0.131 nan 4.527 nan 0.000 0.361 53 F C 0.210 176.009 175.800 -0.001 0.000 1.124 53 F CA -0.243 57.751 58.000 -0.009 0.000 1.149 53 F CB 0.321 39.316 39.000 -0.009 0.000 1.160 53 F HN 0.218 8.818 8.300 0.501 0.000 0.501 54 H N 2.485 121.596 119.070 0.069 0.000 2.551 54 H HA 0.056 nan 4.556 nan 0.000 0.266 54 H C -0.291 175.078 175.328 0.068 0.000 0.964 54 H CA -0.014 56.072 56.048 0.064 0.000 1.180 54 H CB 1.210 30.984 29.762 0.020 0.000 1.408 54 H HN -0.047 8.122 8.280 -0.184 0.000 0.563 55 R N -0.274 119.995 120.500 -0.385 0.000 2.518 55 R HA 0.364 nan 4.340 nan 0.000 0.296 55 R C -2.743 173.500 176.300 -0.094 0.000 1.080 55 R CA -0.373 55.609 56.100 -0.197 0.000 0.922 55 R CB 2.827 32.971 30.300 -0.261 0.000 1.184 55 R HN -0.709 7.226 8.270 -0.495 0.038 0.445 56 I N 7.496 128.068 120.570 0.003 0.000 2.436 56 I HA 0.684 nan 4.170 nan 0.000 0.289 56 I C -1.844 174.299 176.117 0.044 0.000 1.010 56 I CA -0.827 60.492 61.300 0.031 0.000 1.098 56 I CB 3.467 41.509 38.000 0.071 0.000 1.266 56 I HN 0.838 8.962 8.210 0.026 0.102 0.434 57 I N 6.466 127.065 120.570 0.048 0.000 2.448 57 I HA 0.368 nan 4.170 nan 0.000 0.281 57 I C -2.609 173.591 176.117 0.138 0.000 1.027 57 I CA -3.422 57.944 61.300 0.111 0.000 1.111 57 I CB 2.785 40.905 38.000 0.201 0.000 1.236 57 I HN 0.718 8.940 8.210 0.019 0.000 0.452 58 P HA -0.225 nan 4.420 nan 0.000 0.260 58 P C -0.159 177.216 177.300 0.126 0.000 1.172 58 P CA 0.915 64.067 63.100 0.086 0.000 0.760 58 P CB -0.404 31.324 31.700 0.046 0.000 0.773 59 G N 4.180 113.060 108.800 0.133 0.000 2.148 59 G HA2 -0.355 nan 3.960 nan 0.000 0.254 59 G HA3 -0.355 nan 3.960 nan 0.000 0.254 59 G C -1.606 173.465 174.900 0.286 0.000 0.981 59 G CA 0.751 45.947 45.100 0.159 0.000 0.670 59 G HN 0.520 9.347 8.290 0.109 -0.472 0.528 60 F N -0.861 119.144 119.950 0.091 0.000 1.885 60 F HA 0.398 nan 4.527 nan 0.000 0.228 60 F C -2.513 173.350 175.800 0.105 0.000 1.217 60 F CA -0.443 57.627 58.000 0.118 0.000 1.307 60 F CB 2.676 41.738 39.000 0.104 0.000 1.822 60 F HN -0.353 8.077 8.300 0.287 0.042 0.336 61 M N -7.766 111.780 119.600 -0.091 0.000 3.012 61 M HA 0.395 nan 4.480 nan 0.000 0.272 61 M C -2.808 173.451 176.300 -0.069 0.000 1.187 61 M CA -0.853 54.364 55.300 -0.139 0.000 0.813 61 M CB 3.043 35.422 32.600 -0.369 0.000 1.626 61 M HN -0.434 7.855 8.290 -0.002 0.000 0.507 62 C N -0.326 119.009 119.300 0.060 0.000 2.340 62 C HA 0.712 nan 4.460 nan 0.000 0.323 62 C C -1.438 173.700 174.990 0.247 0.000 1.260 62 C CA -0.877 58.223 59.018 0.135 0.000 1.464 62 C CB 0.560 28.359 27.740 0.097 0.000 2.156 62 C HN 0.565 8.876 8.230 0.134 0.000 0.476 63 Q N 5.476 125.321 119.800 0.076 0.000 2.312 63 Q HA 0.796 nan 4.340 nan 0.000 0.263 63 Q C -1.602 174.075 176.000 -0.539 0.000 0.995 63 Q CA -1.528 54.153 55.803 -0.204 0.000 0.853 63 Q CB 3.504 32.056 28.738 -0.311 0.000 1.300 63 Q HN 1.019 9.198 8.270 0.026 0.107 0.448 64 G N 1.493 109.716 108.800 -0.962 0.000 2.815 64 G HA2 0.715 nan 3.960 nan 0.000 0.305 64 G HA3 0.715 nan 3.960 nan 0.000 0.305 64 G C -2.045 172.339 174.900 -0.860 0.000 1.277 64 G CA -0.598 43.882 45.100 -1.032 0.000 0.795 64 G HN 0.307 7.906 8.290 -1.152 0.000 0.528 65 G N -2.692 105.866 108.800 -0.404 0.000 2.179 65 G HA2 -0.436 nan 3.960 nan 0.000 0.220 65 G HA3 -0.436 nan 3.960 nan 0.000 0.220 65 G C -1.487 173.506 174.900 0.155 0.000 0.990 65 G CA 0.198 45.409 45.100 0.186 0.000 0.646 65 G HN 0.091 8.154 8.290 -0.379 0.000 0.517 66 D N 1.700 122.061 120.400 -0.065 0.000 2.483 66 D HA 0.125 nan 4.640 nan 0.000 0.220 66 D C 0.137 176.211 176.300 -0.378 0.000 1.173 66 D CA -2.173 51.648 54.000 -0.298 0.000 0.964 66 D CB -1.230 39.337 40.800 -0.389 0.000 1.046 66 D HN -0.084 8.263 8.370 -0.039 0.000 0.517 67 F N 1.155 120.972 119.950 -0.222 0.000 2.731 67 F HA 0.274 nan 4.527 nan 0.000 0.304 67 F C -0.526 174.988 175.800 -0.477 0.000 1.133 67 F CA -0.821 56.977 58.000 -0.337 0.000 1.380 67 F CB -0.896 38.068 39.000 -0.060 0.000 1.079 67 F HN -0.509 7.297 8.300 -0.775 0.029 0.550 68 T N -2.510 111.710 114.554 -0.556 0.000 3.138 68 T HA 0.164 nan 4.350 nan 0.000 0.245 68 T C 1.341 175.887 174.700 -0.256 0.000 0.982 68 T CA 0.561 62.469 62.100 -0.320 0.000 1.134 68 T CB 0.752 69.432 68.868 -0.312 0.000 1.032 68 T HN -0.145 7.882 8.240 -0.652 -0.178 0.442 69 R N -1.283 119.044 120.500 -0.288 0.000 2.237 69 R HA 0.186 nan 4.340 nan 0.000 0.195 69 R C -0.024 176.254 176.300 -0.038 0.000 0.956 69 R CA -1.432 54.593 56.100 -0.126 0.000 1.029 69 R CB 0.588 30.805 30.300 -0.139 0.000 0.972 69 R HN -0.022 8.358 8.270 -0.358 -0.325 0.493 70 H N -2.486 116.510 119.070 -0.123 0.000 2.921 70 H HA -0.259 nan 4.556 nan 0.000 0.281 70 H C -0.434 174.803 175.328 -0.151 0.000 1.165 70 H CA 1.247 57.236 56.048 -0.099 0.000 1.151 70 H CB -1.910 27.839 29.762 -0.022 0.000 1.311 70 H HN -0.309 7.981 8.280 -0.469 -0.292 0.361 71 N N -4.345 114.235 118.700 -0.199 0.000 2.118 71 N HA 0.069 nan 4.740 nan 0.000 0.226 71 N C -0.099 175.149 175.510 -0.437 0.000 1.305 71 N CA -0.598 52.326 53.050 -0.210 0.000 0.890 71 N CB 0.945 39.386 38.487 -0.077 0.000 1.118 71 N HN -0.232 8.246 8.380 -0.251 -0.248 0.511 72 G N -1.206 107.160 108.800 -0.723 0.000 2.157 72 G HA2 -0.249 nan 3.960 nan 0.000 0.239 72 G HA3 -0.249 nan 3.960 nan 0.000 0.239 72 G C 0.305 175.064 174.900 -0.234 0.000 0.982 72 G CA 0.844 45.594 45.100 -0.583 0.000 0.650 72 G HN 0.156 8.341 8.290 -0.668 -0.296 0.527 73 T N -3.992 110.435 114.554 -0.212 0.000 2.990 73 T HA 0.228 nan 4.350 nan 0.000 0.250 73 T C 0.470 175.081 174.700 -0.149 0.000 1.041 73 T CA -0.444 61.577 62.100 -0.132 0.000 1.010 73 T CB 1.399 70.211 68.868 -0.092 0.000 1.003 73 T HN 0.177 8.671 8.240 -0.253 -0.406 0.499 74 G N 2.212 110.884 108.800 -0.213 0.000 2.990 74 G HA2 0.408 nan 3.960 nan 0.000 0.208 74 G HA3 0.408 nan 3.960 nan 0.000 0.208 74 G C -1.195 173.509 174.900 -0.326 0.000 1.334 74 G CA -1.189 43.760 45.100 -0.251 0.000 1.024 74 G HN -0.402 8.175 8.290 -0.254 -0.439 0.574 75 G N -2.636 105.866 108.800 -0.496 0.000 2.629 75 G HA2 -0.166 nan 3.960 nan 0.000 0.686 75 G HA3 -0.166 nan 3.960 nan 0.000 0.686 75 G C -2.627 172.005 174.900 -0.447 0.000 1.232 75 G CA -0.510 44.146 45.100 -0.740 0.000 0.803 75 G HN -0.285 7.727 8.290 -0.463 0.000 0.638 76 K N -2.066 118.111 120.400 -0.372 0.000 2.562 76 K HA 0.398 nan 4.320 nan 0.000 0.267 76 K C -1.539 175.156 176.600 0.158 0.000 0.938 76 K CA -1.366 54.876 56.287 -0.074 0.000 0.840 76 K CB 3.163 35.573 32.500 -0.149 0.000 1.390 76 K HN -0.351 7.574 8.250 -0.541 0.000 0.428 77 S N 1.149 116.969 115.700 0.200 0.000 2.686 77 S HA 0.580 nan 4.470 nan 0.000 0.270 77 S C 0.945 175.593 174.600 0.081 0.000 1.194 77 S CA -1.294 57.026 58.200 0.200 0.000 0.990 77 S CB 2.090 65.499 63.200 0.348 0.000 1.029 77 S HN 0.225 8.645 8.310 0.185 0.000 0.560 78 I N -6.541 113.872 120.570 -0.262 0.000 3.646 78 I HA 0.079 nan 4.170 nan 0.000 0.301 78 I C -0.364 175.480 176.117 -0.455 0.000 1.276 78 I CA 1.069 62.166 61.300 -0.337 0.000 1.254 78 I CB -0.127 37.539 38.000 -0.556 0.000 1.020 78 I HN 0.385 8.680 8.210 -0.442 -0.350 0.473 79 Y N 0.040 120.324 120.300 -0.027 0.000 2.559 79 Y HA 0.283 nan 4.550 nan 0.000 0.279 79 Y C 0.574 176.491 175.900 0.028 0.000 1.117 79 Y CA 0.141 58.215 58.100 -0.043 0.000 1.263 79 Y CB 1.250 39.629 38.460 -0.134 0.000 1.230 79 Y HN -0.450 7.573 8.280 -0.279 0.090 0.528 80 G N -2.655 106.263 108.800 0.195 0.000 2.320 80 G HA2 -0.016 nan 3.960 nan 0.000 0.296 80 G HA3 -0.016 nan 3.960 nan 0.000 0.296 80 G C -1.532 173.451 174.900 0.137 0.000 1.306 80 G CA -0.049 45.132 45.100 0.135 0.000 0.836 80 G HN -0.837 7.571 8.290 0.197 0.000 0.517 81 E N -1.064 119.182 120.200 0.076 0.000 2.273 81 E HA -0.321 nan 4.350 nan 0.000 0.198 81 E C -0.950 175.709 176.600 0.099 0.000 1.002 81 E CA 2.507 58.936 56.400 0.049 0.000 0.828 81 E CB 0.192 29.895 29.700 0.005 0.000 0.747 81 E HN 0.389 8.783 8.360 0.056 0.000 0.491 82 K N -7.144 113.352 120.400 0.159 0.000 2.575 82 K HA 0.211 nan 4.320 nan 0.000 0.279 82 K C -1.701 175.082 176.600 0.305 0.000 0.969 82 K CA -1.234 55.158 56.287 0.175 0.000 0.868 82 K CB 3.288 35.823 32.500 0.058 0.000 1.457 82 K HN -0.788 7.508 8.250 0.169 0.056 0.426 83 F N -4.102 115.893 119.950 0.074 0.000 2.631 83 F HA 0.327 nan 4.527 nan 0.000 0.308 83 F C -2.219 173.583 175.800 0.003 0.000 1.097 83 F CA -2.141 55.881 58.000 0.037 0.000 0.952 83 F CB 2.986 42.020 39.000 0.057 0.000 1.307 83 F HN 0.468 8.733 8.300 -0.058 0.000 0.450 84 E N -1.321 118.911 120.200 0.054 0.000 2.425 84 E HA -0.198 nan 4.350 nan 0.000 0.258 84 E C -0.670 175.853 176.600 -0.129 0.000 1.151 84 E CA -0.504 55.867 56.400 -0.047 0.000 0.958 84 E CB 0.327 30.023 29.700 -0.005 0.000 0.968 84 E HN 0.086 8.526 8.360 0.133 0.000 0.451 85 D N 2.413 122.732 120.400 -0.134 0.000 2.342 85 D HA -0.062 nan 4.640 nan 0.000 0.260 85 D C -0.035 176.108 176.300 -0.262 0.000 1.278 85 D CA 0.882 54.752 54.000 -0.217 0.000 0.910 85 D CB -0.638 40.064 40.800 -0.164 0.000 1.079 85 D HN -0.268 8.373 8.370 -0.079 -0.318 0.496 86 E N 6.499 126.585 120.200 -0.190 0.000 2.048 86 E HA -0.411 nan 4.350 nan 0.000 0.202 86 E C -0.979 175.475 176.600 -0.244 0.000 1.021 86 E CA 2.508 58.823 56.400 -0.143 0.000 0.825 86 E CB 0.563 30.236 29.700 -0.046 0.000 0.756 86 E HN 0.520 8.798 8.360 -0.137 0.000 0.454 87 N N -6.813 111.642 118.700 -0.408 0.000 3.227 87 N HA -0.047 nan 4.740 nan 0.000 0.241 87 N C -1.715 173.396 175.510 -0.665 0.000 1.480 87 N CA -0.320 52.459 53.050 -0.452 0.000 0.886 87 N CB 1.009 39.398 38.487 -0.163 0.000 1.406 87 N HN -0.581 7.538 8.380 -0.436 0.000 0.514 88 F N -3.708 116.264 119.950 0.037 0.000 2.841 88 F HA 0.407 nan 4.527 nan 0.000 0.358 88 F C -0.084 175.731 175.800 0.026 0.000 1.261 88 F CA -1.614 56.411 58.000 0.042 0.000 1.233 88 F CB -0.404 38.626 39.000 0.051 0.000 1.008 88 F HN 0.326 8.595 8.300 -0.052 0.000 0.507 89 I N 0.671 121.297 120.570 0.094 0.000 2.179 89 I HA -0.387 nan 4.170 nan 0.000 0.242 89 I C 0.205 176.342 176.117 0.033 0.000 1.088 89 I CA 4.133 65.464 61.300 0.052 0.000 1.357 89 I CB 0.236 38.239 38.000 0.005 0.000 1.051 89 I HN -0.447 8.008 8.210 0.024 -0.230 0.409 90 L N -1.959 119.277 121.223 0.021 0.000 2.350 90 L HA 0.037 nan 4.340 nan 0.000 0.275 90 L C -1.068 175.794 176.870 -0.013 0.000 1.099 90 L CA -0.372 54.450 54.840 -0.028 0.000 0.808 90 L CB 0.318 42.348 42.059 -0.048 0.000 1.149 90 L HN -0.160 8.094 8.230 0.040 0.000 0.442 91 K N -0.481 119.899 120.400 -0.033 0.000 2.258 91 K HA 0.305 nan 4.320 nan 0.000 0.236 91 K C -0.464 176.081 176.600 -0.091 0.000 1.008 91 K CA -2.618 53.666 56.287 -0.005 0.000 0.869 91 K CB 2.142 34.678 32.500 0.060 0.000 1.171 91 K HN 0.058 8.281 8.250 -0.045 0.000 0.447 92 H N 2.112 121.195 119.070 0.021 0.000 3.014 92 H HA 0.112 nan 4.556 nan 0.000 0.266 92 H C 0.123 175.449 175.328 -0.003 0.000 1.455 92 H CA 0.093 56.141 56.048 -0.001 0.000 1.402 92 H CB -1.633 28.106 29.762 -0.038 0.000 1.626 92 H HN 0.446 9.289 8.280 0.288 -0.390 0.520 93 T N -1.449 113.148 114.554 0.073 0.000 3.043 93 T HA 0.039 nan 4.350 nan 0.000 0.263 93 T C -0.318 174.420 174.700 0.064 0.000 1.094 93 T CA 0.481 62.616 62.100 0.058 0.000 1.127 93 T CB 0.601 69.486 68.868 0.028 0.000 0.905 93 T HN -0.260 7.996 8.240 0.027 0.000 0.490 94 G N 0.771 109.614 108.800 0.072 0.000 2.341 94 G HA2 0.208 nan 3.960 nan 0.000 0.299 94 G HA3 0.208 nan 3.960 nan 0.000 0.299 94 G C -3.588 171.360 174.900 0.081 0.000 1.274 94 G CA -0.483 44.662 45.100 0.074 0.000 0.853 94 G HN -0.629 7.706 8.290 0.075 0.000 0.493 95 P HA 0.084 nan 4.420 nan 0.000 0.271 95 P C -0.370 176.966 177.300 0.059 0.000 1.218 95 P CA -0.320 62.827 63.100 0.078 0.000 0.780 95 P CB -0.093 31.648 31.700 0.068 0.000 0.901 96 G N 1.880 110.717 108.800 0.061 0.000 2.258 96 G HA2 -0.357 nan 3.960 nan 0.000 0.233 96 G HA3 -0.357 nan 3.960 nan 0.000 0.233 96 G C -0.005 174.904 174.900 0.014 0.000 1.006 96 G CA -0.116 45.008 45.100 0.042 0.000 0.620 96 G HN 0.912 9.152 8.290 0.078 0.097 0.511 97 I N 3.388 123.960 120.570 0.004 0.000 2.683 97 I HA -0.081 nan 4.170 nan 0.000 0.286 97 I C -1.343 174.659 176.117 -0.191 0.000 1.175 97 I CA -0.228 61.026 61.300 -0.075 0.000 1.429 97 I CB -1.081 36.892 38.000 -0.044 0.000 1.371 97 I HN -0.696 7.453 8.210 0.037 0.083 0.569 98 L N 8.813 129.787 121.223 -0.414 0.000 2.282 98 L HA 0.645 nan 4.340 nan 0.000 0.288 98 L C -2.176 174.184 176.870 -0.850 0.000 1.033 98 L CA -1.195 53.229 54.840 -0.693 0.000 0.807 98 L CB 2.207 43.611 42.059 -1.091 0.000 1.209 98 L HN 0.407 8.291 8.230 -0.422 0.092 0.423 99 S N 4.421 119.685 115.700 -0.727 0.000 2.627 99 S HA 0.669 nan 4.470 nan 0.000 0.283 99 S C -1.822 172.676 174.600 -0.170 0.000 1.127 99 S CA -1.724 56.182 58.200 -0.490 0.000 0.863 99 S CB 2.274 65.060 63.200 -0.691 0.000 1.121 99 S HN 0.579 8.445 8.310 -0.740 0.000 0.479 100 M N 1.543 121.282 119.600 0.232 0.000 2.180 100 M HA 0.293 nan 4.480 nan 0.000 0.358 100 M C -1.012 175.612 176.300 0.539 0.000 1.233 100 M CA -2.270 53.235 55.300 0.341 0.000 1.114 100 M CB -0.002 32.722 32.600 0.207 0.000 1.594 100 M HN 0.148 8.606 8.290 0.280 0.000 0.467 101 A N 4.490 127.629 122.820 0.531 0.000 2.302 101 A HA 0.193 nan 4.320 nan 0.000 0.285 101 A C -2.329 175.477 177.584 0.370 0.000 1.105 101 A CA -0.752 51.622 52.037 0.562 0.000 0.816 101 A CB 0.852 20.082 19.000 0.383 0.000 1.067 101 A HN 0.631 8.932 8.150 0.428 0.105 0.489 102 N N -2.499 116.405 118.700 0.340 0.000 2.927 102 N HA 0.144 nan 4.740 nan 0.000 0.248 102 N C -1.530 174.050 175.510 0.117 0.000 1.443 102 N CA -0.705 52.436 53.050 0.152 0.000 0.870 102 N CB 1.954 40.471 38.487 0.050 0.000 1.444 102 N HN -0.185 8.462 8.380 0.446 0.000 0.519 103 A N -1.849 121.002 122.820 0.053 0.000 2.610 103 A HA 0.212 nan 4.320 nan 0.000 0.286 103 A C -0.487 177.111 177.584 0.024 0.000 1.306 103 A CA -0.292 51.770 52.037 0.042 0.000 0.942 103 A CB 0.493 19.506 19.000 0.022 0.000 1.112 103 A HN 0.320 8.487 8.150 0.029 0.000 0.527 104 G N -0.946 107.859 108.800 0.009 0.000 2.343 104 G HA2 -0.157 nan 3.960 nan 0.000 0.465 104 G HA3 -0.157 nan 3.960 nan 0.000 0.465 104 G C -3.394 171.493 174.900 -0.022 0.000 1.282 104 G CA -0.475 44.620 45.100 -0.007 0.000 0.996 104 G HN -0.476 8.032 8.290 0.003 -0.216 0.521 105 P HA -0.163 nan 4.420 nan 0.000 0.268 105 P C -1.131 176.169 177.300 0.000 0.000 1.204 105 P CA 0.048 63.156 63.100 0.013 0.000 0.768 105 P CB -0.295 31.427 31.700 0.036 0.000 0.842 106 N N 0.618 119.310 118.700 -0.014 0.000 2.758 106 N HA -0.448 nan 4.740 nan 0.000 0.248 106 N C -0.505 174.965 175.510 -0.066 0.000 1.076 106 N CA 1.408 54.428 53.050 -0.050 0.000 0.696 106 N CB -1.935 36.543 38.487 -0.015 0.000 0.979 106 N HN 0.544 9.405 8.380 0.001 -0.480 0.550 107 T N -7.415 107.086 114.554 -0.089 0.000 3.380 107 T HA 0.184 nan 4.350 nan 0.000 0.289 107 T C 0.076 174.706 174.700 -0.116 0.000 1.012 107 T CA -1.567 60.491 62.100 -0.070 0.000 0.944 107 T CB 0.469 69.321 68.868 -0.026 0.000 1.172 107 T HN -0.255 7.932 8.240 -0.090 0.000 0.502 108 N N 2.401 120.922 118.700 -0.297 0.000 2.492 108 N HA 0.069 nan 4.740 nan 0.000 0.262 108 N C -0.571 174.819 175.510 -0.199 0.000 1.202 108 N CA 1.624 54.421 53.050 -0.422 0.000 0.926 108 N CB 0.878 38.694 38.487 -1.118 0.000 1.078 108 N HN -0.478 7.676 8.380 -0.377 0.000 0.454 109 G N 1.682 110.503 108.800 0.036 0.000 2.844 109 G HA2 0.339 nan 3.960 nan 0.000 0.204 109 G HA3 0.339 nan 3.960 nan 0.000 0.204 109 G C -1.725 173.346 174.900 0.286 0.000 1.815 109 G CA 0.188 45.393 45.100 0.175 0.000 0.739 109 G HN 0.353 8.665 8.290 0.038 0.000 0.807 110 S N -1.621 114.216 115.700 0.229 0.000 2.604 110 S HA 0.048 nan 4.470 nan 0.000 0.235 110 S C 0.329 175.261 174.600 0.553 0.000 1.043 110 S CA 0.239 58.686 58.200 0.412 0.000 0.997 110 S CB 1.903 65.315 63.200 0.353 0.000 0.956 110 S HN 0.105 8.479 8.310 0.107 0.000 0.535 111 Q N 2.035 122.029 119.800 0.322 0.000 2.313 111 Q HA 0.289 nan 4.340 nan 0.000 0.266 111 Q C -0.721 175.513 176.000 0.390 0.000 0.989 111 Q CA 0.604 56.567 55.803 0.266 0.000 0.890 111 Q CB 0.975 29.795 28.738 0.136 0.000 1.200 111 Q HN -0.299 8.092 8.270 0.200 0.000 0.396 112 F N -0.385 119.726 119.950 0.267 0.000 2.664 112 F HA 1.060 nan 4.527 nan 0.000 0.329 112 F C -2.413 173.548 175.800 0.268 0.000 1.090 112 F CA -2.834 55.321 58.000 0.258 0.000 0.978 112 F CB 3.673 42.851 39.000 0.297 0.000 1.378 112 F HN 0.217 8.284 8.300 -0.387 0.000 0.495 113 F N -5.866 114.225 119.950 0.235 0.000 2.608 113 F HA 0.752 nan 4.527 nan 0.000 0.309 113 F C -2.557 173.350 175.800 0.179 0.000 1.103 113 F CA -1.816 56.231 58.000 0.077 0.000 0.954 113 F CB 3.147 42.086 39.000 -0.102 0.000 1.267 113 F HN 0.496 8.828 8.300 0.054 0.000 0.444 114 I N 0.788 121.579 120.570 0.368 0.000 2.321 114 I HA 0.460 nan 4.170 nan 0.000 0.291 114 I C -0.569 175.684 176.117 0.227 0.000 0.998 114 I CA -1.655 59.795 61.300 0.249 0.000 1.227 114 I CB 1.556 39.764 38.000 0.347 0.000 1.368 114 I HN 0.735 9.085 8.210 0.414 0.109 0.466 115 C N 9.047 128.455 119.300 0.180 0.000 2.593 115 C HA 0.193 nan 4.460 nan 0.000 0.409 115 C C 1.270 176.347 174.990 0.145 0.000 1.304 115 C CA 0.758 59.891 59.018 0.191 0.000 2.007 115 C CB -0.403 27.458 27.740 0.202 0.000 2.614 115 C HN 0.789 9.081 8.230 0.103 0.000 0.585 116 T N 0.443 115.089 114.554 0.153 0.000 3.010 116 T HA 0.266 nan 4.350 nan 0.000 0.257 116 T C -0.626 174.160 174.700 0.143 0.000 1.020 116 T CA -0.152 62.025 62.100 0.128 0.000 0.938 116 T CB 0.522 69.459 68.868 0.115 0.000 1.049 116 T HN 0.979 9.206 8.240 0.173 0.117 0.522 117 A N 1.572 124.505 122.820 0.188 0.000 2.524 117 A HA 0.292 nan 4.320 nan 0.000 0.286 117 A C -2.259 175.426 177.584 0.169 0.000 1.203 117 A CA -1.991 50.159 52.037 0.189 0.000 0.736 117 A CB 2.337 21.490 19.000 0.255 0.000 1.322 117 A HN -0.828 7.402 8.150 0.216 0.050 0.424 118 K N -0.229 120.261 120.400 0.149 0.000 2.267 118 K HA 0.076 nan 4.320 nan 0.000 0.282 118 K C -0.242 176.376 176.600 0.031 0.000 1.078 118 K CA -0.497 55.853 56.287 0.104 0.000 0.903 118 K CB 0.416 32.980 32.500 0.106 0.000 1.111 118 K HN 0.139 8.487 8.250 0.163 0.000 0.475 119 T N 5.427 119.878 114.554 -0.171 0.000 3.315 119 T HA 0.315 nan 4.350 nan 0.000 0.275 119 T C 0.850 175.065 174.700 -0.809 0.000 1.598 119 T CA -2.182 59.370 62.100 -0.913 0.000 1.368 119 T CB -0.859 67.534 68.868 -0.793 0.000 1.079 119 T HN 0.575 8.798 8.240 -0.028 0.000 0.703 120 E N 4.170 124.199 120.200 -0.286 0.000 2.204 120 E HA -0.275 nan 4.350 nan 0.000 0.195 120 E C 0.751 177.317 176.600 -0.056 0.000 0.990 120 E CA 2.695 59.057 56.400 -0.062 0.000 0.821 120 E CB -1.231 28.525 29.700 0.094 0.000 0.750 120 E HN 0.017 8.325 8.360 -0.088 0.000 0.477 121 W N -3.928 117.368 121.300 -0.007 0.000 2.747 121 W HA -0.101 nan 4.660 nan 0.000 0.244 121 W C 0.206 176.716 176.519 -0.015 0.000 1.270 121 W CA 0.250 57.583 57.345 -0.019 0.000 1.333 121 W CB -0.890 28.543 29.460 -0.044 0.000 1.139 121 W HN -0.475 7.880 8.180 0.315 0.014 0.662 122 L N -3.359 117.591 121.223 -0.456 0.000 2.616 122 L HA 0.057 nan 4.340 nan 0.000 0.229 122 L C -0.098 176.735 176.870 -0.061 0.000 1.110 122 L CA -0.533 54.114 54.840 -0.322 0.000 0.884 122 L CB -0.071 41.535 42.059 -0.754 0.000 1.115 122 L HN -0.632 7.099 8.230 -0.686 0.087 0.481 123 D N 0.918 121.330 120.400 0.020 0.000 2.493 123 D HA -0.177 nan 4.640 nan 0.000 0.240 123 D C 1.202 177.485 176.300 -0.027 0.000 1.142 123 D CA 2.475 56.575 54.000 0.167 0.000 0.872 123 D CB -0.291 40.588 40.800 0.132 0.000 1.173 123 D HN -0.414 7.820 8.370 -0.044 0.109 0.467 124 G N 2.651 111.342 108.800 -0.181 0.000 2.162 124 G HA2 -0.440 nan 3.960 nan 0.000 0.260 124 G HA3 -0.440 nan 3.960 nan 0.000 0.260 124 G C -0.326 173.973 174.900 -1.002 0.000 0.976 124 G CA 0.749 45.336 45.100 -0.856 0.000 0.655 124 G HN 0.543 8.862 8.290 0.049 0.000 0.533 125 K N -2.403 117.768 120.400 -0.380 0.000 2.511 125 K HA 0.124 nan 4.320 nan 0.000 0.206 125 K C -0.696 175.806 176.600 -0.162 0.000 1.333 125 K CA 0.324 56.474 56.287 -0.228 0.000 0.957 125 K CB 2.854 35.314 32.500 -0.067 0.000 1.172 125 K HN -0.420 7.694 8.250 -0.097 0.077 0.547 126 H N -0.699 118.565 119.070 0.324 0.000 2.589 126 H HA 0.133 nan 4.556 nan 0.000 0.351 126 H C -1.559 174.075 175.328 0.509 0.000 1.074 126 H CA -0.789 55.525 56.048 0.443 0.000 1.203 126 H CB 2.827 32.899 29.762 0.517 0.000 1.558 126 H HN -0.489 8.031 8.280 0.401 0.000 0.522 127 V N 4.603 124.780 119.914 0.439 0.000 2.427 127 V HA -0.048 nan 4.120 nan 0.000 0.268 127 V C -0.695 175.552 176.094 0.255 0.000 1.046 127 V CA -0.059 62.405 62.300 0.272 0.000 0.970 127 V CB -0.058 31.805 31.823 0.068 0.000 1.001 127 V HN 0.493 8.894 8.190 0.351 0.000 0.476 128 V N 7.594 127.584 119.914 0.127 0.000 2.488 128 V HA 0.253 nan 4.120 nan 0.000 0.277 128 V C -0.291 175.901 176.094 0.164 0.000 1.046 128 V CA 0.654 62.941 62.300 -0.023 0.000 0.986 128 V CB -0.315 31.383 31.823 -0.209 0.000 0.989 128 V HN 0.496 8.761 8.190 0.126 0.000 0.475 129 F N 1.606 121.503 119.950 -0.088 0.000 2.899 129 F HA 0.528 nan 4.527 nan 0.000 0.337 129 F C -1.724 173.864 175.800 -0.353 0.000 1.129 129 F CA -1.775 56.187 58.000 -0.064 0.000 1.128 129 F CB 2.274 41.208 39.000 -0.111 0.000 1.154 129 F HN 0.348 8.345 8.300 -0.504 0.000 0.531 130 G N -0.926 107.259 108.800 -1.025 0.000 2.488 130 G HA2 0.391 nan 3.960 nan 0.000 0.301 130 G HA3 0.391 nan 3.960 nan 0.000 0.301 130 G C -3.272 171.091 174.900 -0.894 0.000 1.339 130 G CA 0.641 44.892 45.100 -1.414 0.000 0.803 130 G HN -0.828 6.999 8.290 -0.772 0.000 0.482 131 K N -4.141 115.881 120.400 -0.631 0.000 2.568 131 K HA 0.606 nan 4.320 nan 0.000 0.273 131 K C -1.222 175.340 176.600 -0.064 0.000 0.951 131 K CA -1.427 54.739 56.287 -0.201 0.000 0.854 131 K CB 3.972 36.477 32.500 0.008 0.000 1.424 131 K HN 0.187 8.023 8.250 -0.691 0.000 0.427 132 V N 2.684 122.596 119.914 -0.003 0.000 2.540 132 V HA -0.178 nan 4.120 nan 0.000 0.297 132 V C -0.247 175.775 176.094 -0.119 0.000 1.024 132 V CA 1.639 63.866 62.300 -0.121 0.000 1.105 132 V CB -0.844 30.906 31.823 -0.122 0.000 0.938 132 V HN 0.448 8.528 8.190 0.007 0.115 0.482 133 K N 7.556 127.853 120.400 -0.171 0.000 2.121 133 K HA 0.041 nan 4.320 nan 0.000 0.203 133 K C 0.345 176.885 176.600 -0.101 0.000 1.041 133 K CA 1.166 57.393 56.287 -0.100 0.000 0.969 133 K CB 1.289 33.738 32.500 -0.085 0.000 0.799 133 K HN 1.047 9.012 8.250 -0.280 0.117 0.456 134 E N -3.531 116.581 120.200 -0.146 0.000 2.340 134 E HA 0.199 nan 4.350 nan 0.000 0.273 134 E C -1.208 175.304 176.600 -0.147 0.000 0.891 134 E CA -0.740 55.592 56.400 -0.114 0.000 0.757 134 E CB 3.327 32.974 29.700 -0.087 0.000 1.231 134 E HN -0.607 7.627 8.360 -0.209 0.000 0.439 135 G N 1.826 110.566 108.800 -0.100 0.000 2.154 135 G HA2 -0.266 nan 3.960 nan 0.000 0.186 135 G HA3 -0.266 nan 3.960 nan 0.000 0.186 135 G C 0.789 175.644 174.900 -0.074 0.000 1.000 135 G CA 0.673 45.719 45.100 -0.091 0.000 0.664 135 G HN 0.483 8.729 8.290 -0.073 0.000 0.513 136 M N 0.477 120.040 119.600 -0.061 0.000 2.195 136 M HA -0.293 nan 4.480 nan 0.000 0.260 136 M C 0.543 176.836 176.300 -0.011 0.000 1.066 136 M CA 1.411 56.692 55.300 -0.031 0.000 1.089 136 M CB -0.680 31.910 32.600 -0.018 0.000 1.377 136 M HN 0.068 8.319 8.290 -0.065 0.000 0.411 137 N N -2.393 116.300 118.700 -0.012 0.000 2.309 137 N HA -0.259 nan 4.740 nan 0.000 0.182 137 N C 2.574 178.088 175.510 0.007 0.000 1.018 137 N CA 3.199 56.248 53.050 -0.001 0.000 0.876 137 N CB -0.547 37.940 38.487 -0.002 0.000 0.972 137 N HN 0.255 8.604 8.380 -0.019 0.019 0.434 138 I N 0.281 120.853 120.570 0.003 0.000 2.353 138 I HA -0.375 nan 4.170 nan 0.000 0.248 138 I C 1.446 177.573 176.117 0.017 0.000 1.119 138 I CA 3.856 65.167 61.300 0.017 0.000 1.417 138 I CB -0.045 37.962 38.000 0.012 0.000 1.078 138 I HN -0.200 7.865 8.210 -0.010 0.139 0.421 139 V N -0.049 119.868 119.914 0.005 0.000 2.358 139 V HA -0.508 nan 4.120 nan 0.000 0.246 139 V C 2.182 178.285 176.094 0.015 0.000 1.047 139 V CA 4.380 66.682 62.300 0.003 0.000 1.035 139 V CB -1.055 30.786 31.823 0.030 0.000 0.658 139 V HN -0.594 7.510 8.190 -0.002 0.085 0.452 140 E N -1.305 118.907 120.200 0.020 0.000 2.110 140 E HA -0.369 nan 4.350 nan 0.000 0.193 140 E C 2.300 178.906 176.600 0.010 0.000 0.988 140 E CA 2.500 58.911 56.400 0.018 0.000 0.804 140 E CB -0.254 29.454 29.700 0.014 0.000 0.745 140 E HN -0.322 8.048 8.360 0.017 0.000 0.458 141 A N -1.384 121.451 122.820 0.026 0.000 1.930 141 A HA -0.213 nan 4.320 nan 0.000 0.217 141 A C 2.332 179.979 177.584 0.106 0.000 1.175 141 A CA 2.580 54.642 52.037 0.042 0.000 0.627 141 A CB -0.650 18.403 19.000 0.088 0.000 0.815 141 A HN -0.383 7.691 8.150 0.028 0.093 0.443 142 M N -1.404 118.281 119.600 0.141 0.000 2.213 142 M HA -0.401 nan 4.480 nan 0.000 0.263 142 M C 2.328 178.734 176.300 0.175 0.000 1.062 142 M CA 3.878 59.319 55.300 0.234 0.000 1.105 142 M CB -0.219 32.377 32.600 -0.007 0.000 1.385 142 M HN -0.240 7.994 8.290 0.077 0.102 0.417 143 E N -1.273 118.953 120.200 0.044 0.000 2.267 143 E HA -0.310 nan 4.350 nan 0.000 0.197 143 E C 2.492 179.054 176.600 -0.063 0.000 0.998 143 E CA 2.773 59.179 56.400 0.011 0.000 0.830 143 E CB -0.821 28.883 29.700 0.008 0.000 0.751 143 E HN -0.349 7.908 8.360 0.031 0.121 0.491 144 R N -2.170 118.200 120.500 -0.216 0.000 2.280 144 R HA -0.178 nan 4.340 nan 0.000 0.207 144 R C 1.408 177.380 176.300 -0.546 0.000 1.043 144 R CA 1.685 57.536 56.100 -0.416 0.000 1.006 144 R CB 0.149 30.122 30.300 -0.544 0.000 0.885 144 R HN -0.582 7.412 8.270 -0.196 0.158 0.467 145 F N -3.280 116.672 119.950 0.003 0.000 2.664 145 F HA 0.149 nan 4.527 nan 0.000 0.303 145 F C -1.003 174.807 175.800 0.016 0.000 1.092 145 F CA -0.085 57.920 58.000 0.010 0.000 1.305 145 F CB 0.299 39.303 39.000 0.008 0.000 1.054 145 F HN -0.264 7.820 8.300 -0.073 0.173 0.565 146 G N -1.505 107.362 108.800 0.111 0.000 2.606 146 G HA2 0.564 nan 3.960 nan 0.000 0.262 146 G HA3 0.564 nan 3.960 nan 0.000 0.262 146 G C -1.862 173.074 174.900 0.060 0.000 1.394 146 G CA -1.482 43.673 45.100 0.091 0.000 1.044 146 G HN -0.585 7.564 8.290 0.043 0.167 0.553 147 S N -3.284 112.450 115.700 0.056 0.000 2.625 147 S HA 0.250 nan 4.470 nan 0.000 0.271 147 S C 1.260 175.890 174.600 0.050 0.000 1.161 147 S CA -1.553 56.675 58.200 0.045 0.000 0.820 147 S CB 2.566 65.793 63.200 0.046 0.000 1.137 147 S HN -0.305 8.042 8.310 0.062 0.000 0.470 148 R N 2.464 122.988 120.500 0.039 0.000 2.133 148 R HA -0.293 nan 4.340 nan 0.000 0.247 148 R C 0.178 176.509 176.300 0.052 0.000 1.151 148 R CA 3.006 59.130 56.100 0.040 0.000 0.971 148 R CB -0.775 29.537 30.300 0.021 0.000 0.866 148 R HN 0.698 8.986 8.270 0.031 0.000 0.447 149 N N -5.259 113.470 118.700 0.048 0.000 2.373 149 N HA -0.039 nan 4.740 nan 0.000 0.181 149 N C 0.118 175.665 175.510 0.061 0.000 1.082 149 N CA -0.474 52.607 53.050 0.052 0.000 0.885 149 N CB -0.745 37.767 38.487 0.041 0.000 0.977 149 N HN -0.426 7.954 8.380 0.042 0.026 0.462 150 G N -1.956 106.881 108.800 0.061 0.000 2.218 150 G HA2 -0.362 nan 3.960 nan 0.000 0.216 150 G HA3 -0.362 nan 3.960 nan 0.000 0.216 150 G C -0.584 174.351 174.900 0.058 0.000 0.994 150 G CA -0.339 44.793 45.100 0.053 0.000 0.637 150 G HN -0.071 8.114 8.290 0.060 0.141 0.505 151 K N 3.447 123.885 120.400 0.063 0.000 2.451 151 K HA 0.020 nan 4.320 nan 0.000 0.280 151 K C -0.973 175.676 176.600 0.081 0.000 1.020 151 K CA 0.611 56.941 56.287 0.071 0.000 1.008 151 K CB 0.664 33.202 32.500 0.062 0.000 0.917 151 K HN -0.050 8.606 8.250 0.058 -0.370 0.478 152 T N -2.196 112.415 114.554 0.094 0.000 2.909 152 T HA 0.222 nan 4.350 nan 0.000 0.289 152 T C 0.336 175.103 174.700 0.112 0.000 1.005 152 T CA -1.651 60.518 62.100 0.114 0.000 1.084 152 T CB 1.023 69.965 68.868 0.123 0.000 0.975 152 T HN -0.276 8.021 8.240 0.095 0.000 0.509 153 S N 2.986 118.778 115.700 0.153 0.000 2.395 153 S HA -0.143 nan 4.470 nan 0.000 0.225 153 S C -0.206 174.476 174.600 0.136 0.000 1.027 153 S CA 1.957 60.251 58.200 0.156 0.000 0.965 153 S CB 0.995 64.324 63.200 0.215 0.000 0.812 153 S HN 0.858 9.187 8.310 0.197 0.099 0.482 154 K N -1.592 118.876 120.400 0.113 0.000 2.509 154 K HA 0.224 nan 4.320 nan 0.000 0.266 154 K C -2.236 174.341 176.600 -0.039 0.000 0.987 154 K CA -1.840 54.446 56.287 -0.002 0.000 0.868 154 K CB 3.441 35.865 32.500 -0.126 0.000 1.421 154 K HN -0.486 7.849 8.250 0.142 0.000 0.444 155 K N 3.278 123.649 120.400 -0.049 0.000 2.237 155 K HA -0.059 nan 4.320 nan 0.000 0.283 155 K C -1.068 175.501 176.600 -0.052 0.000 1.080 155 K CA -0.178 56.095 56.287 -0.023 0.000 0.965 155 K CB -0.635 31.854 32.500 -0.018 0.000 1.098 155 K HN 0.139 8.712 8.250 -0.050 -0.353 0.434 156 I N 7.804 128.367 120.570 -0.012 0.000 2.297 156 I HA 0.362 nan 4.170 nan 0.000 0.291 156 I C -1.545 174.666 176.117 0.158 0.000 1.033 156 I CA -0.622 60.677 61.300 -0.002 0.000 1.253 156 I CB -0.016 37.968 38.000 -0.027 0.000 1.396 156 I HN -0.257 7.973 8.210 0.034 0.000 0.476 157 T N 4.634 119.258 114.554 0.117 0.000 2.940 157 T HA 0.834 nan 4.350 nan 0.000 0.288 157 T C -0.950 173.849 174.700 0.164 0.000 1.045 157 T CA -2.912 59.279 62.100 0.152 0.000 1.018 157 T CB 2.812 71.728 68.868 0.079 0.000 1.151 157 T HN 0.860 9.129 8.240 0.049 0.000 0.529 158 I N 1.319 121.952 120.570 0.105 0.000 2.310 158 I HA 0.324 nan 4.170 nan 0.000 0.287 158 I C -0.402 175.736 176.117 0.035 0.000 1.073 158 I CA -0.926 60.389 61.300 0.026 0.000 1.216 158 I CB -0.369 37.487 38.000 -0.240 0.000 1.415 158 I HN 0.688 8.946 8.210 0.081 0.000 0.480 159 A N 8.829 131.697 122.820 0.079 0.000 1.902 159 A HA -0.252 nan 4.320 nan 0.000 0.217 159 A C -0.956 176.676 177.584 0.080 0.000 1.181 159 A CA 3.157 55.238 52.037 0.074 0.000 0.623 159 A CB 0.338 19.389 19.000 0.085 0.000 0.818 159 A HN 0.721 8.935 8.150 0.107 0.000 0.443 160 D N -7.520 112.954 120.400 0.124 0.000 2.599 160 D HA 0.353 nan 4.640 nan 0.000 0.252 160 D C -2.776 173.609 176.300 0.142 0.000 1.232 160 D CA -1.086 52.998 54.000 0.141 0.000 0.819 160 D CB 3.561 44.494 40.800 0.222 0.000 1.401 160 D HN -0.739 7.727 8.370 0.160 0.000 0.429 161 C N -2.040 117.241 119.300 -0.033 0.000 3.312 161 C HA 0.893 nan 4.460 nan 0.000 0.332 161 C C -1.349 173.258 174.990 -0.638 0.000 1.340 161 C CA -2.465 56.307 59.018 -0.411 0.000 1.265 161 C CB 3.798 31.504 27.740 -0.058 0.000 1.563 161 C HN 0.256 8.478 8.230 -0.012 0.000 0.471 162 G N -1.594 106.575 108.800 -1.052 0.000 2.325 162 G HA2 0.135 nan 3.960 nan 0.000 0.295 162 G HA3 0.135 nan 3.960 nan 0.000 0.295 162 G C -3.656 171.027 174.900 -0.362 0.000 1.274 162 G CA 0.624 45.417 45.100 -0.512 0.000 0.857 162 G HN -0.191 7.321 8.290 -1.297 0.000 0.499 163 Q N -0.616 119.165 119.800 -0.033 0.000 2.312 163 Q HA 0.564 nan 4.340 nan 0.000 0.263 163 Q C -0.591 175.532 176.000 0.205 0.000 0.995 163 Q CA -1.761 54.086 55.803 0.075 0.000 0.853 163 Q CB 1.789 30.546 28.738 0.030 0.000 1.300 163 Q HN -0.133 8.138 8.270 0.002 0.000 0.448 164 L N 6.135 127.492 121.223 0.223 0.000 2.286 164 L HA 0.188 nan 4.340 nan 0.000 0.203 164 L C -0.121 176.809 176.870 0.099 0.000 1.068 164 L CA 1.232 56.182 54.840 0.183 0.000 0.811 164 L CB 1.528 43.693 42.059 0.177 0.000 0.989 164 L HN 0.933 9.171 8.230 0.204 0.115 0.467 165 E N 0.000 120.250 120.200 0.084 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.433 56.400 0.055 0.000 0.976 165 E CB 0.000 29.727 29.700 0.045 0.000 0.812 165 E HN 0.000 8.417 8.360 0.095 0.000 0.440