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 3cyh_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 0.035 0.000 1.235 2 V CB 0.000 31.844 31.823 0.035 0.000 1.184 3 N N 2.766 121.501 118.700 0.058 0.000 2.513 3 N HA 0.371 nan 4.740 nan 0.000 0.268 3 N C -1.901 173.638 175.510 0.048 0.000 1.180 3 N CA -1.202 51.889 53.050 0.069 0.000 0.948 3 N CB 0.407 38.957 38.487 0.105 0.000 1.083 3 N HN -0.116 8.301 8.380 0.062 0.000 0.455 4 P HA -0.022 nan 4.420 nan 0.000 0.272 4 P C -1.288 176.036 177.300 0.040 0.000 1.230 4 P CA -0.391 62.736 63.100 0.044 0.000 0.788 4 P CB 0.884 32.615 31.700 0.051 0.000 0.949 5 T N 0.506 115.093 114.554 0.054 0.000 2.807 5 T HA 0.552 nan 4.350 nan 0.000 0.279 5 T C -1.122 173.645 174.700 0.111 0.000 0.993 5 T CA -0.487 61.650 62.100 0.062 0.000 0.970 5 T CB 1.829 70.725 68.868 0.047 0.000 0.950 5 T HN -0.170 7.957 8.240 0.058 0.148 0.441 6 V N -0.215 119.786 119.914 0.146 0.000 3.046 6 V HA 1.179 nan 4.120 nan 0.000 0.316 6 V C -2.139 174.062 176.094 0.179 0.000 1.104 6 V CA -3.509 58.886 62.300 0.158 0.000 1.006 6 V CB 2.806 34.712 31.823 0.138 0.000 1.058 6 V HN 0.254 8.537 8.190 0.154 0.000 0.440 7 F N -2.754 117.267 119.950 0.118 0.000 2.611 7 F HA 1.034 nan 4.527 nan 0.000 0.324 7 F C -2.344 173.652 175.800 0.327 0.000 1.061 7 F CA -3.586 54.461 58.000 0.078 0.000 0.954 7 F CB 3.291 42.319 39.000 0.047 0.000 1.301 7 F HN 0.402 8.578 8.300 -0.206 0.000 0.482 8 F N -1.301 118.749 119.950 0.166 0.000 2.529 8 F HA 0.463 nan 4.527 nan 0.000 0.320 8 F C -1.418 174.545 175.800 0.272 0.000 1.118 8 F CA -3.003 55.077 58.000 0.133 0.000 0.915 8 F CB 2.973 42.133 39.000 0.268 0.000 1.161 8 F HN 0.648 9.154 8.300 0.345 0.000 0.445 9 D N 3.800 124.470 120.400 0.451 0.000 2.232 9 D HA 0.574 nan 4.640 nan 0.000 0.242 9 D C -1.112 175.322 176.300 0.223 0.000 1.093 9 D CA -0.051 54.141 54.000 0.320 0.000 0.845 9 D CB 1.741 42.717 40.800 0.293 0.000 1.124 9 D HN 0.671 9.155 8.370 0.376 0.112 0.467 10 I N 2.568 123.245 120.570 0.179 0.000 2.428 10 I HA 0.643 nan 4.170 nan 0.000 0.296 10 I C -1.605 174.559 176.117 0.078 0.000 0.985 10 I CA -2.085 59.294 61.300 0.132 0.000 1.260 10 I CB 0.894 38.953 38.000 0.099 0.000 1.389 10 I HN 0.693 9.004 8.210 0.168 0.000 0.484 11 A N 6.305 129.158 122.820 0.054 0.000 2.401 11 A HA 0.768 nan 4.320 nan 0.000 0.310 11 A C -2.237 175.329 177.584 -0.031 0.000 1.075 11 A CA -1.686 50.361 52.037 0.016 0.000 0.746 11 A CB 3.392 22.404 19.000 0.020 0.000 1.277 11 A HN 0.452 8.644 8.150 0.070 0.000 0.425 12 V N 1.596 121.458 119.914 -0.087 0.000 2.407 12 V HA 0.339 nan 4.120 nan 0.000 0.291 12 V C -0.789 175.212 176.094 -0.154 0.000 1.018 12 V CA -1.236 60.939 62.300 -0.210 0.000 0.842 12 V CB 1.067 32.669 31.823 -0.368 0.000 0.996 12 V HN 0.601 8.752 8.190 -0.065 0.000 0.426 13 D N 6.964 127.288 120.400 -0.127 0.000 2.686 13 D HA -0.375 nan 4.640 nan 0.000 0.235 13 D C 0.970 177.243 176.300 -0.046 0.000 1.160 13 D CA 1.481 55.435 54.000 -0.077 0.000 0.645 13 D CB -1.354 39.397 40.800 -0.081 0.000 1.039 13 D HN 0.930 9.218 8.370 -0.136 0.000 0.423 14 G N -4.161 104.620 108.800 -0.032 0.000 2.396 14 G HA2 -0.525 nan 3.960 nan 0.000 0.242 14 G HA3 -0.525 nan 3.960 nan 0.000 0.242 14 G C -0.324 174.569 174.900 -0.011 0.000 1.069 14 G CA 0.391 45.482 45.100 -0.016 0.000 0.633 14 G HN 0.370 8.641 8.290 -0.033 0.000 0.517 15 E N 3.188 123.377 120.200 -0.020 0.000 2.376 15 E HA 0.227 nan 4.350 nan 0.000 0.266 15 E C -2.070 174.529 176.600 -0.001 0.000 1.009 15 E CA -2.468 53.926 56.400 -0.009 0.000 0.902 15 E CB -0.298 29.395 29.700 -0.011 0.000 0.972 15 E HN -0.489 7.764 8.360 -0.033 0.087 0.439 16 P HA -0.113 nan 4.420 nan 0.000 0.264 16 P C -1.571 175.746 177.300 0.027 0.000 1.193 16 P CA 1.030 64.144 63.100 0.024 0.000 0.763 16 P CB 0.430 32.145 31.700 0.026 0.000 0.810 17 L N 5.129 126.373 121.223 0.036 0.000 2.356 17 L HA 0.428 nan 4.340 nan 0.000 0.193 17 L C -0.305 176.593 176.870 0.046 0.000 1.087 17 L CA -0.215 54.652 54.840 0.046 0.000 0.817 17 L CB 1.631 43.720 42.059 0.051 0.000 1.035 17 L HN 0.631 8.786 8.230 0.041 0.100 0.482 18 G N -4.099 104.733 108.800 0.053 0.000 2.315 18 G HA2 -0.088 nan 3.960 nan 0.000 0.294 18 G HA3 -0.088 nan 3.960 nan 0.000 0.294 18 G C -3.456 171.487 174.900 0.070 0.000 1.300 18 G CA -0.252 44.875 45.100 0.045 0.000 0.843 18 G HN -0.925 7.404 8.290 0.065 0.000 0.527 19 R N -0.852 119.680 120.500 0.054 0.000 2.589 19 R HA 0.877 nan 4.340 nan 0.000 0.293 19 R C -1.242 175.067 176.300 0.015 0.000 0.963 19 R CA -1.037 55.114 56.100 0.085 0.000 0.905 19 R CB 2.210 32.540 30.300 0.051 0.000 1.144 19 R HN 0.117 8.401 8.270 0.024 0.000 0.459 20 V N 6.678 126.588 119.914 -0.007 0.000 2.604 20 V HA 0.388 nan 4.120 nan 0.000 0.305 20 V C -1.987 173.850 176.094 -0.428 0.000 1.043 20 V CA -1.183 60.963 62.300 -0.256 0.000 0.888 20 V CB 2.827 34.458 31.823 -0.320 0.000 0.995 20 V HN 0.632 8.892 8.190 0.117 0.000 0.429 21 S N 3.249 118.635 115.700 -0.524 0.000 2.537 21 S HA 0.836 nan 4.470 nan 0.000 0.301 21 S C -1.724 172.430 174.600 -0.743 0.000 1.092 21 S CA -2.170 55.773 58.200 -0.429 0.000 1.048 21 S CB 2.352 65.442 63.200 -0.182 0.000 1.053 21 S HN 0.451 8.468 8.310 -0.488 0.000 0.501 22 F N 3.156 123.013 119.950 -0.155 0.000 2.556 22 F HA 0.608 nan 4.527 nan 0.000 0.314 22 F C -1.774 173.889 175.800 -0.229 0.000 1.106 22 F CA -1.341 56.510 58.000 -0.249 0.000 0.911 22 F CB 4.066 42.847 39.000 -0.365 0.000 1.190 22 F HN 0.745 8.979 8.300 -0.110 0.000 0.448 23 E N 2.396 122.525 120.200 -0.119 0.000 2.227 23 E HA 0.612 nan 4.350 nan 0.000 0.282 23 E C -1.467 174.873 176.600 -0.433 0.000 1.015 23 E CA -1.456 54.834 56.400 -0.185 0.000 0.823 23 E CB 2.418 32.034 29.700 -0.139 0.000 1.081 23 E HN 0.739 9.008 8.360 -0.153 0.000 0.396 24 L N 4.808 125.852 121.223 -0.298 0.000 2.307 24 L HA 0.441 nan 4.340 nan 0.000 0.284 24 L C 0.115 176.860 176.870 -0.208 0.000 1.023 24 L CA -1.608 53.028 54.840 -0.340 0.000 0.810 24 L CB 1.722 43.747 42.059 -0.056 0.000 1.231 24 L HN 0.189 8.339 8.230 -0.135 0.000 0.423 25 F N 3.589 123.552 119.950 0.021 0.000 2.666 25 F HA 0.127 nan 4.527 nan 0.000 0.362 25 F C -0.061 175.767 175.800 0.046 0.000 1.190 25 F CA -2.564 55.448 58.000 0.020 0.000 1.328 25 F CB -2.876 36.123 39.000 -0.002 0.000 1.682 25 F HN 1.006 8.959 8.300 -0.401 0.106 0.623 26 A N 3.350 126.279 122.820 0.181 0.000 2.067 26 A HA -0.300 nan 4.320 nan 0.000 0.219 26 A C 0.775 178.426 177.584 0.112 0.000 1.158 26 A CA 2.635 54.749 52.037 0.128 0.000 0.661 26 A CB -0.744 18.310 19.000 0.091 0.000 0.801 26 A HN 0.024 8.290 8.150 0.150 -0.026 0.452 27 D N -2.055 118.418 120.400 0.121 0.000 2.178 27 D HA -0.192 nan 4.640 nan 0.000 0.202 27 D C 1.343 177.682 176.300 0.066 0.000 0.974 27 D CA 1.866 55.913 54.000 0.079 0.000 0.841 27 D CB -0.195 40.645 40.800 0.067 0.000 0.953 27 D HN -0.347 8.319 8.370 0.151 -0.206 0.478 28 K N -2.987 117.468 120.400 0.092 0.000 2.287 28 K HA 0.152 nan 4.320 nan 0.000 0.199 28 K C 0.269 176.916 176.600 0.078 0.000 1.061 28 K CA 1.037 57.359 56.287 0.059 0.000 0.976 28 K CB 2.755 35.266 32.500 0.018 0.000 0.898 28 K HN -0.567 7.669 8.250 0.152 0.106 0.492 29 V N -3.804 116.186 119.914 0.127 0.000 2.405 29 V HA 0.579 nan 4.120 nan 0.000 0.253 29 V C -2.248 173.908 176.094 0.104 0.000 0.963 29 V CA -3.645 58.720 62.300 0.108 0.000 1.003 29 V CB -1.476 30.435 31.823 0.147 0.000 1.251 29 V HN 0.056 8.350 8.190 0.174 0.000 0.520 30 P HA -0.250 nan 4.420 nan 0.000 0.216 30 P C 1.237 178.572 177.300 0.060 0.000 1.153 30 P CA 3.082 66.221 63.100 0.065 0.000 0.858 30 P CB 0.202 31.927 31.700 0.042 0.000 0.789 31 K N -2.402 118.021 120.400 0.038 0.000 2.062 31 K HA -0.207 nan 4.320 nan 0.000 0.205 31 K C 2.562 179.213 176.600 0.084 0.000 1.051 31 K CA 3.431 59.726 56.287 0.014 0.000 0.941 31 K CB 0.090 32.518 32.500 -0.120 0.000 0.719 31 K HN -0.157 8.578 8.250 0.031 -0.467 0.440 32 T N 1.834 116.465 114.554 0.128 0.000 2.812 32 T HA -0.196 nan 4.350 nan 0.000 0.264 32 T C 1.678 176.349 174.700 -0.050 0.000 1.042 32 T CA 4.524 66.699 62.100 0.125 0.000 1.140 32 T CB -0.407 68.493 68.868 0.052 0.000 0.870 32 T HN -0.025 8.619 8.240 0.113 -0.335 0.445 33 A N 0.947 123.793 122.820 0.043 0.000 1.902 33 A HA -0.232 nan 4.320 nan 0.000 0.217 33 A C 1.538 179.183 177.584 0.101 0.000 1.181 33 A CA 3.312 55.419 52.037 0.115 0.000 0.623 33 A CB -0.756 18.335 19.000 0.151 0.000 0.818 33 A HN 0.166 8.368 8.150 0.087 0.000 0.443 34 E N -1.503 118.737 120.200 0.065 0.000 2.150 34 E HA -0.346 nan 4.350 nan 0.000 0.193 34 E C 1.974 178.538 176.600 -0.059 0.000 0.985 34 E CA 2.430 58.844 56.400 0.022 0.000 0.814 34 E CB -0.264 29.458 29.700 0.037 0.000 0.752 34 E HN -0.116 8.288 8.360 0.074 0.000 0.466 35 N N 0.057 118.706 118.700 -0.084 0.000 2.084 35 N HA -0.295 nan 4.740 nan 0.000 0.190 35 N C 1.890 177.363 175.510 -0.061 0.000 1.030 35 N CA 3.255 56.176 53.050 -0.216 0.000 0.849 35 N CB -0.024 38.342 38.487 -0.202 0.000 1.012 35 N HN -0.629 7.749 8.380 -0.003 0.000 0.423 36 F N 1.070 120.965 119.950 -0.093 0.000 2.102 36 F HA -0.330 nan 4.527 nan 0.000 0.298 36 F C 1.561 177.364 175.800 0.004 0.000 1.105 36 F CA 3.575 61.595 58.000 0.034 0.000 1.239 36 F CB 0.328 39.398 39.000 0.117 0.000 0.991 36 F HN -0.500 7.891 8.300 0.152 0.000 0.474 37 R N -0.468 120.138 120.500 0.177 0.000 2.097 37 R HA -0.570 nan 4.340 nan 0.000 0.236 37 R C 1.987 178.221 176.300 -0.109 0.000 1.135 37 R CA 3.794 59.923 56.100 0.049 0.000 0.934 37 R CB -0.112 30.216 30.300 0.046 0.000 0.846 37 R HN 0.372 8.777 8.270 0.225 0.000 0.431 38 A N -1.830 120.884 122.820 -0.176 0.000 1.972 38 A HA -0.208 nan 4.320 nan 0.000 0.219 38 A C 2.594 179.923 177.584 -0.425 0.000 1.169 38 A CA 2.918 54.784 52.037 -0.285 0.000 0.635 38 A CB -0.751 18.053 19.000 -0.326 0.000 0.810 38 A HN -0.019 8.046 8.150 -0.142 0.000 0.446 39 L N -3.066 117.848 121.223 -0.516 0.000 2.240 39 L HA -0.314 nan 4.340 nan 0.000 0.211 39 L C 2.394 178.853 176.870 -0.685 0.000 1.106 39 L CA 2.626 56.985 54.840 -0.801 0.000 0.793 39 L CB -0.409 40.946 42.059 -1.174 0.000 0.927 39 L HN -0.210 7.768 8.230 -0.420 0.000 0.446 40 S N 0.331 115.792 115.700 -0.397 0.000 2.387 40 S HA -0.185 nan 4.470 nan 0.000 0.226 40 S C 1.948 176.426 174.600 -0.203 0.000 1.026 40 S CA 3.587 61.683 58.200 -0.172 0.000 0.972 40 S CB -0.038 63.108 63.200 -0.090 0.000 0.814 40 S HN 0.218 8.299 8.310 -0.381 0.000 0.477 41 T N -5.137 109.292 114.554 -0.208 0.000 3.043 41 T HA 0.125 nan 4.350 nan 0.000 0.263 41 T C 1.585 176.158 174.700 -0.212 0.000 1.094 41 T CA 0.485 62.483 62.100 -0.170 0.000 1.127 41 T CB 0.645 69.435 68.868 -0.131 0.000 0.905 41 T HN -0.257 7.853 8.240 -0.216 0.000 0.490 42 G N 3.357 111.969 108.800 -0.313 0.000 2.143 42 G HA2 -0.385 nan 3.960 nan 0.000 0.249 42 G HA3 -0.385 nan 3.960 nan 0.000 0.249 42 G C 0.538 175.240 174.900 -0.330 0.000 0.981 42 G CA 0.365 45.250 45.100 -0.359 0.000 0.665 42 G HN 0.051 8.124 8.290 -0.362 0.000 0.528 43 E N 0.190 120.214 120.200 -0.293 0.000 2.333 43 E HA -0.193 nan 4.350 nan 0.000 0.198 43 E C 0.740 177.182 176.600 -0.264 0.000 1.007 43 E CA 1.958 58.219 56.400 -0.231 0.000 0.845 43 E CB -0.382 29.209 29.700 -0.182 0.000 0.766 43 E HN -0.295 7.854 8.360 -0.291 0.037 0.507 44 K N -2.506 117.646 120.400 -0.413 0.000 2.437 44 K HA 0.066 nan 4.320 nan 0.000 0.198 44 K C 0.314 176.733 176.600 -0.302 0.000 1.024 44 K CA -1.107 54.956 56.287 -0.373 0.000 1.148 44 K CB -0.510 31.680 32.500 -0.516 0.000 0.860 44 K HN -0.387 7.497 8.250 -0.553 0.034 0.515 45 G N -0.444 108.193 108.800 -0.272 0.000 2.195 45 G HA2 -0.353 nan 3.960 nan 0.000 0.224 45 G HA3 -0.353 nan 3.960 nan 0.000 0.224 45 G C -1.278 173.625 174.900 0.006 0.000 0.990 45 G CA 0.361 45.418 45.100 -0.071 0.000 0.639 45 G HN 0.189 8.109 8.290 -0.314 0.182 0.514 46 F N -4.668 115.145 119.950 -0.227 0.000 2.711 46 F HA 0.509 nan 4.527 nan 0.000 0.313 46 F C -2.179 173.250 175.800 -0.619 0.000 1.141 46 F CA -2.659 55.132 58.000 -0.347 0.000 0.941 46 F CB 1.616 40.474 39.000 -0.236 0.000 1.349 46 F HN -1.008 6.733 8.300 -0.849 0.049 0.464 47 G N -2.166 106.092 108.800 -0.905 0.000 2.351 47 G HA2 -0.145 nan 3.960 nan 0.000 0.279 47 G HA3 -0.145 nan 3.960 nan 0.000 0.279 47 G C -1.441 172.936 174.900 -0.872 0.000 1.297 47 G CA 0.081 44.525 45.100 -1.095 0.000 0.886 47 G HN -0.541 7.187 8.290 -0.937 0.000 0.493 48 Y N -1.788 118.233 120.300 -0.464 0.000 2.519 48 Y HA -0.177 nan 4.550 nan 0.000 0.287 48 Y C 0.734 176.477 175.900 -0.262 0.000 1.128 48 Y CA 0.223 58.138 58.100 -0.307 0.000 1.282 48 Y CB 0.825 39.064 38.460 -0.368 0.000 1.027 48 Y HN 0.130 8.060 8.280 -0.584 0.000 0.551 49 K N 0.125 120.462 120.400 -0.104 0.000 2.447 49 K HA -0.316 nan 4.320 nan 0.000 0.281 49 K C 0.926 177.501 176.600 -0.043 0.000 1.031 49 K CA 1.808 58.042 56.287 -0.088 0.000 1.019 49 K CB -0.308 32.138 32.500 -0.090 0.000 0.918 49 K HN -0.522 7.628 8.250 -0.166 0.000 0.476 50 G N 6.462 115.246 108.800 -0.027 0.000 2.176 50 G HA2 -0.282 nan 3.960 nan 0.000 0.253 50 G HA3 -0.282 nan 3.960 nan 0.000 0.253 50 G C -0.463 174.450 174.900 0.022 0.000 0.979 50 G CA 0.183 45.281 45.100 -0.003 0.000 0.641 50 G HN 0.916 9.180 8.290 -0.043 0.000 0.530 51 S N 0.307 116.033 115.700 0.044 0.000 2.645 51 S HA 0.308 nan 4.470 nan 0.000 0.266 51 S C -0.707 173.924 174.600 0.052 0.000 1.258 51 S CA -0.915 57.347 58.200 0.103 0.000 0.990 51 S CB 2.362 65.679 63.200 0.194 0.000 0.967 51 S HN -0.261 7.990 8.310 0.017 0.069 0.556 52 C N -3.222 116.124 119.300 0.076 0.000 2.595 52 C HA 0.968 nan 4.460 nan 0.000 0.338 52 C C -0.883 174.101 174.990 -0.011 0.000 1.219 52 C CA -3.006 56.066 59.018 0.089 0.000 1.811 52 C CB 3.490 31.304 27.740 0.124 0.000 2.313 52 C HN 0.267 8.577 8.230 0.133 0.000 0.499 53 F N 1.048 121.039 119.950 0.068 0.000 2.413 53 F HA 0.186 nan 4.527 nan 0.000 0.359 53 F C 0.410 176.213 175.800 0.005 0.000 1.122 53 F CA -0.174 57.834 58.000 0.014 0.000 1.160 53 F CB 0.088 39.104 39.000 0.027 0.000 1.146 53 F HN 0.252 8.806 8.300 0.423 0.000 0.514 54 H N 2.766 121.866 119.070 0.050 0.000 2.562 54 H HA 0.103 nan 4.556 nan 0.000 0.267 54 H C -0.561 174.810 175.328 0.072 0.000 0.959 54 H CA -0.050 56.032 56.048 0.057 0.000 1.204 54 H CB 1.372 31.137 29.762 0.004 0.000 1.430 54 H HN -0.116 7.969 8.280 -0.325 0.000 0.545 55 R N -0.803 119.491 120.500 -0.342 0.000 2.518 55 R HA 0.331 nan 4.340 nan 0.000 0.296 55 R C -2.747 173.512 176.300 -0.070 0.000 1.080 55 R CA -0.326 55.676 56.100 -0.164 0.000 0.922 55 R CB 2.697 32.852 30.300 -0.242 0.000 1.184 55 R HN -0.889 7.144 8.270 -0.395 0.000 0.445 56 I N 7.419 128.003 120.570 0.023 0.000 2.478 56 I HA 0.599 nan 4.170 nan 0.000 0.287 56 I C -1.933 174.222 176.117 0.062 0.000 1.042 56 I CA -0.792 60.538 61.300 0.051 0.000 1.067 56 I CB 3.789 41.843 38.000 0.091 0.000 1.233 56 I HN 0.817 8.953 8.210 0.044 0.100 0.431 57 I N 6.741 127.352 120.570 0.068 0.000 2.382 57 I HA 0.409 nan 4.170 nan 0.000 0.285 57 I C -2.390 173.812 176.117 0.142 0.000 1.007 57 I CA -3.441 57.937 61.300 0.129 0.000 1.142 57 I CB 2.098 40.239 38.000 0.235 0.000 1.289 57 I HN 0.713 8.943 8.210 0.033 0.000 0.453 58 P HA -0.168 nan 4.420 nan 0.000 0.265 58 P C -0.259 177.119 177.300 0.130 0.000 1.193 58 P CA 1.071 64.225 63.100 0.091 0.000 0.765 58 P CB -0.258 31.472 31.700 0.051 0.000 0.823 59 G N 2.874 111.753 108.800 0.133 0.000 2.199 59 G HA2 -0.411 nan 3.960 nan 0.000 0.254 59 G HA3 -0.411 nan 3.960 nan 0.000 0.254 59 G C -1.046 174.024 174.900 0.284 0.000 0.982 59 G CA 0.530 45.727 45.100 0.163 0.000 0.632 59 G HN 0.656 9.379 8.290 0.104 -0.371 0.529 60 F N 1.418 121.426 119.950 0.096 0.000 2.362 60 F HA 0.533 nan 4.527 nan 0.000 0.264 60 F C -2.237 173.632 175.800 0.115 0.000 0.905 60 F CA -0.140 57.935 58.000 0.124 0.000 1.142 60 F CB 2.360 41.435 39.000 0.127 0.000 1.250 60 F HN -0.338 8.065 8.300 0.284 0.067 0.771 61 M N -7.739 111.756 119.600 -0.176 0.000 2.790 61 M HA 0.348 nan 4.480 nan 0.000 0.272 61 M C -2.792 173.475 176.300 -0.055 0.000 1.168 61 M CA -0.762 54.436 55.300 -0.170 0.000 0.829 61 M CB 3.019 35.381 32.600 -0.396 0.000 1.675 61 M HN -0.375 7.888 8.290 -0.044 0.000 0.505 62 C N -0.066 119.281 119.300 0.079 0.000 2.322 62 C HA 0.761 nan 4.460 nan 0.000 0.324 62 C C -1.441 173.700 174.990 0.252 0.000 1.284 62 C CA -0.860 58.252 59.018 0.157 0.000 1.606 62 C CB 0.534 28.364 27.740 0.149 0.000 2.251 62 C HN 0.386 8.697 8.230 0.135 0.000 0.502 63 Q N 4.821 124.691 119.800 0.116 0.000 2.365 63 Q HA 0.835 nan 4.340 nan 0.000 0.269 63 Q C -1.691 174.047 176.000 -0.438 0.000 1.061 63 Q CA -1.558 54.170 55.803 -0.124 0.000 0.816 63 Q CB 4.002 32.595 28.738 -0.242 0.000 1.325 63 Q HN 0.791 9.098 8.270 0.061 0.000 0.446 64 G N 0.731 109.005 108.800 -0.876 0.000 2.846 64 G HA2 0.686 nan 3.960 nan 0.000 0.299 64 G HA3 0.686 nan 3.960 nan 0.000 0.299 64 G C -2.049 172.331 174.900 -0.867 0.000 1.242 64 G CA -0.428 44.098 45.100 -0.956 0.000 0.800 64 G HN 0.410 8.035 8.290 -1.108 0.000 0.538 65 G N -2.481 106.035 108.800 -0.473 0.000 2.194 65 G HA2 -0.444 nan 3.960 nan 0.000 0.236 65 G HA3 -0.444 nan 3.960 nan 0.000 0.236 65 G C -1.533 173.500 174.900 0.222 0.000 0.987 65 G CA 0.228 45.382 45.100 0.089 0.000 0.635 65 G HN 0.141 8.177 8.290 -0.423 0.000 0.520 66 D N 1.678 122.089 120.400 0.017 0.000 2.483 66 D HA 0.124 nan 4.640 nan 0.000 0.220 66 D C 0.093 176.351 176.300 -0.070 0.000 1.173 66 D CA -2.178 51.734 54.000 -0.147 0.000 0.964 66 D CB -1.050 39.560 40.800 -0.318 0.000 1.046 66 D HN -0.155 8.160 8.370 -0.009 0.049 0.517 67 F N 1.919 121.900 119.950 0.052 0.000 2.797 67 F HA 0.280 nan 4.527 nan 0.000 0.302 67 F C -0.090 175.712 175.800 0.004 0.000 1.130 67 F CA -0.345 57.713 58.000 0.096 0.000 1.387 67 F CB -0.523 38.564 39.000 0.145 0.000 1.107 67 F HN -0.472 7.614 8.300 -0.357 0.000 0.577 68 T N -3.994 110.340 114.554 -0.367 0.000 3.018 68 T HA 0.171 nan 4.350 nan 0.000 0.246 68 T C 1.116 175.495 174.700 -0.535 0.000 1.026 68 T CA 0.671 62.584 62.100 -0.310 0.000 1.081 68 T CB 0.952 69.623 68.868 -0.328 0.000 0.970 68 T HN -0.216 7.853 8.240 -0.520 -0.141 0.475 69 R N -1.361 118.729 120.500 -0.684 0.000 2.469 69 R HA 0.235 nan 4.340 nan 0.000 0.250 69 R C -0.882 175.003 176.300 -0.691 0.000 0.909 69 R CA -0.804 54.937 56.100 -0.598 0.000 1.050 69 R CB 1.534 31.642 30.300 -0.321 0.000 1.256 69 R HN -0.130 8.164 8.270 -0.570 -0.366 0.550 70 H N -4.107 114.904 119.070 -0.099 0.000 2.899 70 H HA -0.316 nan 4.556 nan 0.000 0.282 70 H C -0.748 174.517 175.328 -0.105 0.000 1.198 70 H CA 1.025 57.032 56.048 -0.067 0.000 1.140 70 H CB -2.490 27.267 29.762 -0.009 0.000 1.317 70 H HN -0.284 7.850 8.280 -0.686 -0.266 0.375 71 N N -5.146 113.389 118.700 -0.275 0.000 1.997 71 N HA -0.016 nan 4.740 nan 0.000 0.225 71 N C 0.323 175.542 175.510 -0.485 0.000 1.383 71 N CA -0.342 52.560 53.050 -0.246 0.000 0.770 71 N CB 1.470 39.896 38.487 -0.101 0.000 1.178 71 N HN -0.201 8.235 8.380 -0.369 -0.278 0.515 72 G N -0.827 107.503 108.800 -0.782 0.000 2.218 72 G HA2 -0.265 nan 3.960 nan 0.000 0.216 72 G HA3 -0.265 nan 3.960 nan 0.000 0.216 72 G C -0.031 174.710 174.900 -0.266 0.000 0.994 72 G CA 0.504 45.255 45.100 -0.580 0.000 0.637 72 G HN 0.284 8.453 8.290 -0.726 -0.314 0.505 73 T N -2.310 112.101 114.554 -0.239 0.000 3.069 73 T HA 0.241 nan 4.350 nan 0.000 0.252 73 T C 0.127 174.720 174.700 -0.179 0.000 1.053 73 T CA -0.646 61.356 62.100 -0.162 0.000 0.964 73 T CB 0.629 69.420 68.868 -0.127 0.000 1.005 73 T HN -0.144 8.239 8.240 -0.278 -0.309 0.532 74 G N 1.303 109.959 108.800 -0.241 0.000 3.247 74 G HA2 0.539 nan 3.960 nan 0.000 0.226 74 G HA3 0.539 nan 3.960 nan 0.000 0.226 74 G C -1.475 173.245 174.900 -0.300 0.000 1.220 74 G CA -1.123 43.821 45.100 -0.260 0.000 0.875 74 G HN -0.599 7.905 8.290 -0.287 -0.386 0.606 75 G N -2.306 106.221 108.800 -0.456 0.000 2.612 75 G HA2 -0.158 nan 3.960 nan 0.000 0.686 75 G HA3 -0.158 nan 3.960 nan 0.000 0.686 75 G C -2.739 171.900 174.900 -0.435 0.000 1.274 75 G CA -0.486 44.213 45.100 -0.668 0.000 0.849 75 G HN -0.414 7.604 8.290 -0.454 0.000 0.595 76 K N -2.623 117.578 120.400 -0.332 0.000 2.575 76 K HA 0.471 nan 4.320 nan 0.000 0.279 76 K C -1.643 175.101 176.600 0.239 0.000 0.969 76 K CA -1.492 54.783 56.287 -0.021 0.000 0.868 76 K CB 3.375 35.816 32.500 -0.099 0.000 1.457 76 K HN -0.579 7.401 8.250 -0.450 0.000 0.426 77 S N -0.855 114.996 115.700 0.251 0.000 2.707 77 S HA 0.454 nan 4.470 nan 0.000 0.276 77 S C 1.914 176.604 174.600 0.151 0.000 1.179 77 S CA -0.899 57.446 58.200 0.241 0.000 0.992 77 S CB 3.367 66.782 63.200 0.358 0.000 1.030 77 S HN 0.194 8.629 8.310 0.209 0.000 0.554 78 I N -5.375 115.089 120.570 -0.176 0.000 3.176 78 I HA -0.075 nan 4.170 nan 0.000 0.275 78 I C -0.258 175.660 176.117 -0.332 0.000 1.298 78 I CA 2.008 63.154 61.300 -0.258 0.000 1.445 78 I CB -0.354 37.296 38.000 -0.584 0.000 1.075 78 I HN 0.603 8.976 8.210 -0.340 -0.367 0.482 79 Y N -1.843 118.434 120.300 -0.039 0.000 2.449 79 Y HA 0.144 nan 4.550 nan 0.000 0.254 79 Y C -0.066 175.851 175.900 0.029 0.000 1.140 79 Y CA -1.205 56.863 58.100 -0.054 0.000 1.272 79 Y CB 0.983 39.339 38.460 -0.172 0.000 1.114 79 Y HN -0.482 7.613 8.280 -0.195 0.068 0.525 80 G N -1.866 107.045 108.800 0.185 0.000 2.357 80 G HA2 -0.133 nan 3.960 nan 0.000 0.289 80 G HA3 -0.133 nan 3.960 nan 0.000 0.289 80 G C -0.931 174.051 174.900 0.136 0.000 1.302 80 G CA -0.539 44.641 45.100 0.134 0.000 0.936 80 G HN -0.952 7.325 8.290 0.164 0.111 0.513 81 E N -0.063 120.188 120.200 0.083 0.000 2.114 81 E HA -0.308 nan 4.350 nan 0.000 0.199 81 E C -0.503 176.166 176.600 0.116 0.000 1.008 81 E CA 2.476 58.914 56.400 0.063 0.000 0.810 81 E CB 0.216 29.932 29.700 0.027 0.000 0.739 81 E HN 0.465 8.860 8.360 0.058 0.000 0.456 82 K N -6.143 114.357 120.400 0.167 0.000 2.536 82 K HA 0.332 nan 4.320 nan 0.000 0.269 82 K C -1.615 175.173 176.600 0.312 0.000 0.965 82 K CA -1.574 54.820 56.287 0.178 0.000 0.860 82 K CB 3.085 35.630 32.500 0.075 0.000 1.423 82 K HN -0.652 7.668 8.250 0.174 0.034 0.438 83 F N -3.985 116.011 119.950 0.076 0.000 2.685 83 F HA 0.318 nan 4.527 nan 0.000 0.315 83 F C -2.073 173.734 175.800 0.012 0.000 1.126 83 F CA -2.316 55.707 58.000 0.038 0.000 0.950 83 F CB 2.631 41.662 39.000 0.051 0.000 1.360 83 F HN 0.349 8.662 8.300 0.022 0.000 0.469 84 E N -1.843 118.381 120.200 0.040 0.000 2.391 84 E HA -0.084 nan 4.350 nan 0.000 0.255 84 E C -0.967 175.525 176.600 -0.179 0.000 1.187 84 E CA -0.504 55.857 56.400 -0.065 0.000 0.941 84 E CB 0.657 30.358 29.700 0.001 0.000 1.010 84 E HN 0.010 8.487 8.360 0.194 0.000 0.458 85 D N 1.697 122.001 120.400 -0.160 0.000 2.339 85 D HA -0.013 nan 4.640 nan 0.000 0.256 85 D C -0.435 175.704 176.300 -0.268 0.000 1.214 85 D CA 0.882 54.722 54.000 -0.267 0.000 0.877 85 D CB -0.024 40.633 40.800 -0.238 0.000 1.111 85 D HN -0.172 8.488 8.370 -0.090 -0.344 0.478 86 E N 5.847 125.900 120.200 -0.245 0.000 2.046 86 E HA -0.298 nan 4.350 nan 0.000 0.190 86 E C -1.000 175.477 176.600 -0.206 0.000 0.982 86 E CA 1.923 58.239 56.400 -0.140 0.000 0.800 86 E CB 0.719 30.398 29.700 -0.036 0.000 0.756 86 E HN 0.681 8.894 8.360 -0.246 0.000 0.449 87 N N -5.970 112.514 118.700 -0.360 0.000 3.356 87 N HA -0.062 nan 4.740 nan 0.000 0.246 87 N C -1.795 173.406 175.510 -0.515 0.000 1.480 87 N CA -0.285 52.574 53.050 -0.318 0.000 0.877 87 N CB 0.858 39.289 38.487 -0.092 0.000 1.431 87 N HN -0.616 7.499 8.380 -0.441 0.000 0.500 88 F N -3.605 116.372 119.950 0.046 0.000 2.790 88 F HA 0.391 nan 4.527 nan 0.000 0.371 88 F C -0.226 175.595 175.800 0.034 0.000 1.293 88 F CA -1.032 56.999 58.000 0.052 0.000 1.205 88 F CB 0.293 39.328 39.000 0.058 0.000 1.047 88 F HN 0.229 8.598 8.300 0.116 0.000 0.510 89 I N -0.321 120.325 120.570 0.127 0.000 2.142 89 I HA -0.354 nan 4.170 nan 0.000 0.240 89 I C 0.229 176.375 176.117 0.048 0.000 1.078 89 I CA 3.715 65.057 61.300 0.070 0.000 1.343 89 I CB 0.259 38.273 38.000 0.023 0.000 1.046 89 I HN -0.130 8.478 8.210 0.070 -0.356 0.405 90 L N -2.629 118.615 121.223 0.034 0.000 2.399 90 L HA 0.058 nan 4.340 nan 0.000 0.266 90 L C -1.119 175.751 176.870 0.001 0.000 1.114 90 L CA -0.390 54.441 54.840 -0.016 0.000 0.804 90 L CB 0.421 42.451 42.059 -0.048 0.000 1.146 90 L HN -0.172 8.089 8.230 0.051 0.000 0.451 91 K N -1.605 118.776 120.400 -0.032 0.000 2.306 91 K HA 0.316 nan 4.320 nan 0.000 0.236 91 K C -0.636 175.911 176.600 -0.089 0.000 1.013 91 K CA -2.482 53.801 56.287 -0.007 0.000 0.857 91 K CB 2.579 35.109 32.500 0.051 0.000 1.214 91 K HN 0.016 8.239 8.250 -0.045 0.000 0.449 92 H N 1.679 120.761 119.070 0.019 0.000 2.820 92 H HA 0.188 nan 4.556 nan 0.000 0.248 92 H C 0.558 175.873 175.328 -0.022 0.000 1.714 92 H CA -0.219 55.824 56.048 -0.009 0.000 1.334 92 H CB -1.726 28.015 29.762 -0.035 0.000 1.693 92 H HN 0.332 9.090 8.280 0.252 -0.327 0.548 93 T N -2.090 112.495 114.554 0.051 0.000 3.088 93 T HA 0.033 nan 4.350 nan 0.000 0.259 93 T C -0.120 174.603 174.700 0.039 0.000 1.122 93 T CA 0.285 62.408 62.100 0.037 0.000 1.095 93 T CB 0.220 69.096 68.868 0.014 0.000 0.930 93 T HN -0.101 8.124 8.240 0.014 0.023 0.508 94 G N 0.429 109.256 108.800 0.044 0.000 2.315 94 G HA2 0.060 nan 3.960 nan 0.000 0.294 94 G HA3 0.060 nan 3.960 nan 0.000 0.294 94 G C -3.588 171.340 174.900 0.048 0.000 1.300 94 G CA -0.500 44.627 45.100 0.045 0.000 0.843 94 G HN -0.735 7.585 8.290 0.050 0.000 0.527 95 P HA -0.115 nan 4.420 nan 0.000 0.265 95 P C -0.277 177.041 177.300 0.030 0.000 1.187 95 P CA 0.512 63.641 63.100 0.047 0.000 0.766 95 P CB -0.279 31.448 31.700 0.044 0.000 0.820 96 G N 2.301 111.118 108.800 0.028 0.000 2.213 96 G HA2 -0.441 nan 3.960 nan 0.000 0.236 96 G HA3 -0.441 nan 3.960 nan 0.000 0.236 96 G C -0.525 174.363 174.900 -0.020 0.000 0.991 96 G CA -0.063 45.044 45.100 0.011 0.000 0.629 96 G HN 0.844 9.159 8.290 0.042 0.000 0.517 97 I N 2.727 123.275 120.570 -0.037 0.000 2.648 97 I HA 0.075 nan 4.170 nan 0.000 0.284 97 I C -1.518 174.448 176.117 -0.252 0.000 1.153 97 I CA -0.270 60.958 61.300 -0.119 0.000 1.426 97 I CB -0.589 37.363 38.000 -0.079 0.000 1.381 97 I HN -0.720 7.423 8.210 -0.002 0.065 0.571 98 L N 8.580 129.523 121.223 -0.467 0.000 2.296 98 L HA 0.648 nan 4.340 nan 0.000 0.286 98 L C -2.249 174.070 176.870 -0.919 0.000 1.023 98 L CA -1.198 53.186 54.840 -0.760 0.000 0.812 98 L CB 2.565 43.946 42.059 -1.130 0.000 1.223 98 L HN 0.323 8.188 8.230 -0.461 0.087 0.421 99 S N 4.665 119.903 115.700 -0.771 0.000 2.588 99 S HA 0.698 nan 4.470 nan 0.000 0.275 99 S C -1.820 172.708 174.600 -0.119 0.000 1.130 99 S CA -1.819 56.103 58.200 -0.463 0.000 0.855 99 S CB 2.541 65.336 63.200 -0.674 0.000 1.116 99 S HN 0.450 8.278 8.310 -0.804 0.000 0.472 100 M N 3.106 122.894 119.600 0.312 0.000 2.185 100 M HA 0.228 nan 4.480 nan 0.000 0.357 100 M C -0.879 175.760 176.300 0.566 0.000 1.260 100 M CA -2.383 53.149 55.300 0.387 0.000 1.124 100 M CB -0.271 32.477 32.600 0.245 0.000 1.600 100 M HN 0.262 8.773 8.290 0.369 0.000 0.467 101 A N 3.678 126.821 122.820 0.537 0.000 2.304 101 A HA 0.076 nan 4.320 nan 0.000 0.271 101 A C -2.525 175.279 177.584 0.367 0.000 1.091 101 A CA -0.288 52.044 52.037 0.493 0.000 0.812 101 A CB 0.830 20.018 19.000 0.313 0.000 1.056 101 A HN 0.018 8.326 8.150 0.438 0.104 0.489 102 N N -2.637 116.264 118.700 0.335 0.000 3.277 102 N HA 0.173 nan 4.740 nan 0.000 0.278 102 N C -1.565 174.023 175.510 0.130 0.000 1.544 102 N CA -0.126 53.031 53.050 0.178 0.000 0.869 102 N CB 2.124 40.684 38.487 0.121 0.000 1.584 102 N HN -0.522 8.095 8.380 0.395 0.000 0.564 103 A N -1.904 120.956 122.820 0.067 0.000 2.676 103 A HA 0.397 nan 4.320 nan 0.000 0.297 103 A C -1.037 176.564 177.584 0.027 0.000 1.132 103 A CA -0.467 51.598 52.037 0.047 0.000 0.972 103 A CB 0.487 19.504 19.000 0.028 0.000 1.197 103 A HN 0.297 8.474 8.150 0.046 0.000 0.524 104 G N -1.150 107.660 108.800 0.017 0.000 2.347 104 G HA2 -0.150 nan 3.960 nan 0.000 0.341 104 G HA3 -0.150 nan 3.960 nan 0.000 0.341 104 G C -3.586 171.315 174.900 0.002 0.000 1.287 104 G CA -0.223 44.879 45.100 0.003 0.000 0.984 104 G HN -0.608 7.960 8.290 0.018 -0.267 0.526 105 P HA -0.195 nan 4.420 nan 0.000 0.264 105 P C -1.077 176.234 177.300 0.017 0.000 1.193 105 P CA 0.273 63.393 63.100 0.033 0.000 0.763 105 P CB -0.207 31.514 31.700 0.036 0.000 0.810 106 N N 1.769 120.473 118.700 0.007 0.000 2.740 106 N HA -0.460 nan 4.740 nan 0.000 0.248 106 N C -0.719 174.759 175.510 -0.053 0.000 1.062 106 N CA 1.588 54.616 53.050 -0.037 0.000 0.704 106 N CB -1.704 36.779 38.487 -0.006 0.000 0.968 106 N HN 0.324 9.053 8.380 0.032 -0.329 0.547 107 T N -7.942 106.574 114.554 -0.064 0.000 3.355 107 T HA 0.226 nan 4.350 nan 0.000 0.276 107 T C 0.035 174.685 174.700 -0.083 0.000 1.003 107 T CA -1.565 60.508 62.100 -0.046 0.000 0.943 107 T CB 0.273 69.136 68.868 -0.008 0.000 1.158 107 T HN -0.431 7.774 8.240 -0.057 0.000 0.513 108 N N 2.463 121.014 118.700 -0.248 0.000 2.520 108 N HA 0.057 nan 4.740 nan 0.000 0.273 108 N C -0.568 174.879 175.510 -0.105 0.000 1.155 108 N CA 1.295 54.143 53.050 -0.336 0.000 0.967 108 N CB 1.507 39.405 38.487 -0.981 0.000 1.092 108 N HN -0.365 7.813 8.380 -0.337 0.000 0.457 109 G N 1.473 110.331 108.800 0.096 0.000 2.844 109 G HA2 0.304 nan 3.960 nan 0.000 0.204 109 G HA3 0.304 nan 3.960 nan 0.000 0.204 109 G C -1.602 173.494 174.900 0.327 0.000 1.815 109 G CA 0.045 45.274 45.100 0.216 0.000 0.739 109 G HN 0.468 8.813 8.290 0.092 0.000 0.807 110 S N -2.146 113.724 115.700 0.283 0.000 2.687 110 S HA 0.055 nan 4.470 nan 0.000 0.247 110 S C 0.232 175.154 174.600 0.537 0.000 1.050 110 S CA 0.030 58.508 58.200 0.464 0.000 1.063 110 S CB 1.808 65.297 63.200 0.482 0.000 1.039 110 S HN 0.151 8.563 8.310 0.171 0.000 0.580 111 Q N 1.484 121.466 119.800 0.303 0.000 2.327 111 Q HA 0.398 nan 4.340 nan 0.000 0.254 111 Q C -0.581 175.583 176.000 0.273 0.000 0.952 111 Q CA 0.497 56.411 55.803 0.184 0.000 0.884 111 Q CB 1.305 30.107 28.738 0.107 0.000 1.224 111 Q HN -0.387 8.015 8.270 0.220 0.000 0.422 112 F N -1.723 118.405 119.950 0.297 0.000 2.664 112 F HA 0.990 nan 4.527 nan 0.000 0.317 112 F C -2.593 173.378 175.800 0.284 0.000 1.108 112 F CA -2.389 55.785 58.000 0.288 0.000 0.957 112 F CB 3.464 42.662 39.000 0.329 0.000 1.365 112 F HN 0.315 8.224 8.300 -0.650 0.000 0.475 113 F N -5.989 114.084 119.950 0.205 0.000 2.645 113 F HA 0.841 nan 4.527 nan 0.000 0.310 113 F C -2.557 173.346 175.800 0.172 0.000 1.102 113 F CA -2.154 55.904 58.000 0.097 0.000 0.952 113 F CB 3.273 42.213 39.000 -0.099 0.000 1.326 113 F HN 0.562 8.788 8.300 -0.123 0.000 0.456 114 I N -0.502 120.224 120.570 0.260 0.000 2.362 114 I HA 0.490 nan 4.170 nan 0.000 0.289 114 I C -0.671 175.533 176.117 0.146 0.000 0.994 114 I CA -1.750 59.631 61.300 0.136 0.000 1.158 114 I CB 1.984 40.135 38.000 0.252 0.000 1.315 114 I HN 0.218 8.644 8.210 0.360 0.000 0.451 115 C N 8.816 128.173 119.300 0.096 0.000 2.536 115 C HA 0.239 nan 4.460 nan 0.000 0.396 115 C C 1.043 176.089 174.990 0.094 0.000 1.279 115 C CA -0.032 59.060 59.018 0.123 0.000 2.148 115 C CB -0.080 27.743 27.740 0.138 0.000 2.584 115 C HN 0.811 9.048 8.230 0.012 0.000 0.579 116 T N -2.333 112.283 114.554 0.102 0.000 3.215 116 T HA 0.287 nan 4.350 nan 0.000 0.271 116 T C -1.135 173.632 174.700 0.112 0.000 1.012 116 T CA -0.741 61.415 62.100 0.093 0.000 0.899 116 T CB -0.392 68.528 68.868 0.086 0.000 1.089 116 T HN 0.549 8.742 8.240 0.108 0.111 0.552 117 A N 0.431 123.329 122.820 0.131 0.000 2.586 117 A HA 0.174 nan 4.320 nan 0.000 0.290 117 A C -2.691 174.957 177.584 0.106 0.000 1.086 117 A CA -0.718 51.402 52.037 0.138 0.000 0.665 117 A CB 2.142 21.268 19.000 0.211 0.000 1.279 117 A HN -0.691 7.465 8.150 0.130 0.072 0.423 118 K N -0.471 119.981 120.400 0.087 0.000 2.339 118 K HA -0.047 nan 4.320 nan 0.000 0.286 118 K C -0.493 176.060 176.600 -0.078 0.000 1.050 118 K CA 0.341 56.650 56.287 0.038 0.000 0.956 118 K CB 0.161 32.696 32.500 0.059 0.000 0.990 118 K HN 0.100 8.415 8.250 0.107 0.000 0.475 119 T N 4.955 119.349 114.554 -0.266 0.000 3.466 119 T HA 0.365 nan 4.350 nan 0.000 0.297 119 T C 0.845 175.006 174.700 -0.898 0.000 1.640 119 T CA -1.791 59.714 62.100 -0.991 0.000 1.631 119 T CB -0.469 67.987 68.868 -0.687 0.000 0.928 119 T HN 0.159 8.334 8.240 -0.109 0.000 0.688 120 E N 3.571 123.513 120.200 -0.431 0.000 2.204 120 E HA -0.269 nan 4.350 nan 0.000 0.195 120 E C 0.943 177.509 176.600 -0.058 0.000 0.990 120 E CA 2.853 59.187 56.400 -0.111 0.000 0.821 120 E CB -0.903 28.834 29.700 0.063 0.000 0.750 120 E HN 0.512 8.699 8.360 -0.288 0.000 0.477 121 W N -2.571 118.741 121.300 0.019 0.000 2.480 121 W HA -0.129 nan 4.660 nan 0.000 0.257 121 W C 0.752 177.274 176.519 0.005 0.000 1.235 121 W CA 0.566 57.911 57.345 0.001 0.000 1.218 121 W CB -0.939 28.507 29.460 -0.024 0.000 1.131 121 W HN -0.448 7.876 8.180 0.239 0.000 0.606 122 L N -2.049 118.977 121.223 -0.328 0.000 2.567 122 L HA -0.010 nan 4.340 nan 0.000 0.225 122 L C -0.115 176.739 176.870 -0.026 0.000 1.119 122 L CA -0.251 54.477 54.840 -0.187 0.000 0.871 122 L CB -0.491 41.237 42.059 -0.551 0.000 1.036 122 L HN -0.424 7.361 8.230 -0.634 0.065 0.459 123 D N 0.787 121.217 120.400 0.050 0.000 2.455 123 D HA -0.153 nan 4.640 nan 0.000 0.241 123 D C 1.237 177.547 176.300 0.015 0.000 1.138 123 D CA 2.266 56.384 54.000 0.197 0.000 0.877 123 D CB -0.355 40.536 40.800 0.153 0.000 1.187 123 D HN -0.565 7.640 8.370 -0.014 0.156 0.451 124 G N 3.169 111.918 108.800 -0.086 0.000 2.184 124 G HA2 -0.451 nan 3.960 nan 0.000 0.264 124 G HA3 -0.451 nan 3.960 nan 0.000 0.264 124 G C -0.057 174.292 174.900 -0.919 0.000 0.975 124 G CA 0.836 45.525 45.100 -0.685 0.000 0.642 124 G HN 0.540 8.913 8.290 0.139 0.000 0.536 125 K N -1.742 118.479 120.400 -0.298 0.000 2.399 125 K HA 0.096 nan 4.320 nan 0.000 0.196 125 K C -0.435 176.117 176.600 -0.081 0.000 1.117 125 K CA 0.594 56.746 56.287 -0.225 0.000 0.965 125 K CB 2.039 34.433 32.500 -0.176 0.000 0.983 125 K HN -0.371 7.768 8.250 -0.047 0.082 0.531 126 H N -1.213 118.126 119.070 0.448 0.000 2.589 126 H HA 0.132 nan 4.556 nan 0.000 0.351 126 H C -1.552 174.123 175.328 0.578 0.000 1.074 126 H CA -0.811 55.562 56.048 0.541 0.000 1.203 126 H CB 2.715 32.833 29.762 0.594 0.000 1.558 126 H HN -0.604 7.970 8.280 0.489 0.000 0.522 127 V N 4.393 124.588 119.914 0.467 0.000 2.439 127 V HA -0.052 nan 4.120 nan 0.000 0.271 127 V C -0.673 175.576 176.094 0.257 0.000 1.040 127 V CA 0.033 62.473 62.300 0.234 0.000 1.002 127 V CB -0.062 31.758 31.823 -0.006 0.000 1.000 127 V HN 0.501 8.927 8.190 0.394 0.000 0.477 128 V N 7.335 127.328 119.914 0.131 0.000 2.530 128 V HA 0.291 nan 4.120 nan 0.000 0.282 128 V C -0.231 175.967 176.094 0.174 0.000 1.048 128 V CA 0.708 63.004 62.300 -0.007 0.000 0.997 128 V CB -0.200 31.514 31.823 -0.181 0.000 0.987 128 V HN 0.485 8.752 8.190 0.129 0.000 0.477 129 F N 1.276 121.188 119.950 -0.064 0.000 2.974 129 F HA 0.503 nan 4.527 nan 0.000 0.357 129 F C -1.895 173.719 175.800 -0.309 0.000 1.114 129 F CA -1.284 56.693 58.000 -0.038 0.000 1.099 129 F CB 2.480 41.422 39.000 -0.096 0.000 1.205 129 F HN 0.610 8.628 8.300 -0.469 0.000 0.535 130 G N -0.942 107.267 108.800 -0.984 0.000 2.554 130 G HA2 0.532 nan 3.960 nan 0.000 0.306 130 G HA3 0.532 nan 3.960 nan 0.000 0.306 130 G C -3.245 171.136 174.900 -0.865 0.000 1.320 130 G CA 0.447 44.735 45.100 -1.353 0.000 0.800 130 G HN -0.724 7.088 8.290 -0.796 0.000 0.481 131 K N -4.142 115.880 120.400 -0.630 0.000 2.568 131 K HA 0.590 nan 4.320 nan 0.000 0.273 131 K C -1.256 175.293 176.600 -0.085 0.000 0.951 131 K CA -1.238 54.916 56.287 -0.220 0.000 0.854 131 K CB 3.937 36.431 32.500 -0.010 0.000 1.424 131 K HN 0.295 8.129 8.250 -0.695 0.000 0.427 132 V N 2.833 122.732 119.914 -0.025 0.000 2.540 132 V HA -0.187 nan 4.120 nan 0.000 0.297 132 V C -0.445 175.571 176.094 -0.130 0.000 1.024 132 V CA 1.800 64.018 62.300 -0.137 0.000 1.105 132 V CB -1.043 30.711 31.823 -0.115 0.000 0.938 132 V HN 0.515 8.585 8.190 -0.014 0.112 0.482 133 K N 7.592 127.882 120.400 -0.184 0.000 2.216 133 K HA 0.065 nan 4.320 nan 0.000 0.207 133 K C 0.011 176.537 176.600 -0.123 0.000 1.041 133 K CA 0.510 56.726 56.287 -0.118 0.000 0.966 133 K CB 1.857 34.292 32.500 -0.108 0.000 0.955 133 K HN 0.607 8.572 8.250 -0.298 0.107 0.468 134 E N -2.172 117.929 120.200 -0.165 0.000 2.299 134 E HA 0.174 nan 4.350 nan 0.000 0.265 134 E C -0.730 175.775 176.600 -0.159 0.000 0.911 134 E CA -0.783 55.540 56.400 -0.129 0.000 0.789 134 E CB 2.062 31.701 29.700 -0.102 0.000 1.246 134 E HN -0.734 7.490 8.360 -0.227 0.000 0.427 135 G N 1.572 110.308 108.800 -0.108 0.000 2.132 135 G HA2 -0.321 nan 3.960 nan 0.000 0.228 135 G HA3 -0.321 nan 3.960 nan 0.000 0.228 135 G C 0.420 175.266 174.900 -0.090 0.000 1.000 135 G CA 0.464 45.506 45.100 -0.097 0.000 0.693 135 G HN 0.639 8.880 8.290 -0.081 0.000 0.515 136 M N 0.190 119.744 119.600 -0.076 0.000 2.213 136 M HA -0.275 nan 4.480 nan 0.000 0.263 136 M C 0.302 176.586 176.300 -0.026 0.000 1.062 136 M CA 1.606 56.877 55.300 -0.049 0.000 1.105 136 M CB -0.656 31.924 32.600 -0.035 0.000 1.385 136 M HN 0.129 8.373 8.290 -0.077 0.000 0.417 137 N N -2.089 116.597 118.700 -0.025 0.000 2.289 137 N HA -0.269 nan 4.740 nan 0.000 0.184 137 N C 2.132 177.638 175.510 -0.007 0.000 1.016 137 N CA 2.960 56.002 53.050 -0.013 0.000 0.872 137 N CB -1.323 37.156 38.487 -0.012 0.000 0.973 137 N HN 0.469 8.818 8.380 -0.031 0.012 0.433 138 I N 0.006 120.570 120.570 -0.010 0.000 2.286 138 I HA -0.270 nan 4.170 nan 0.000 0.245 138 I C 1.599 177.717 176.117 0.002 0.000 1.104 138 I CA 1.977 63.279 61.300 0.004 0.000 1.397 138 I CB -1.163 36.838 38.000 0.001 0.000 1.072 138 I HN -0.456 7.601 8.210 -0.024 0.139 0.417 139 V N 0.737 120.645 119.914 -0.009 0.000 2.287 139 V HA -0.550 nan 4.120 nan 0.000 0.248 139 V C 2.125 178.220 176.094 0.002 0.000 1.053 139 V CA 5.139 67.435 62.300 -0.005 0.000 1.027 139 V CB -1.094 30.739 31.823 0.017 0.000 0.646 139 V HN -0.472 7.707 8.190 -0.019 0.000 0.447 140 E N -1.254 118.948 120.200 0.004 0.000 2.130 140 E HA -0.451 nan 4.350 nan 0.000 0.196 140 E C 2.448 179.041 176.600 -0.011 0.000 0.998 140 E CA 2.842 59.242 56.400 0.000 0.000 0.806 140 E CB -0.288 29.410 29.700 -0.003 0.000 0.738 140 E HN -0.080 8.281 8.360 0.001 0.000 0.459 141 A N -1.726 121.096 122.820 0.002 0.000 1.930 141 A HA -0.210 nan 4.320 nan 0.000 0.217 141 A C 2.478 180.099 177.584 0.062 0.000 1.175 141 A CA 2.565 54.608 52.037 0.011 0.000 0.627 141 A CB -0.609 18.423 19.000 0.053 0.000 0.815 141 A HN -0.481 7.585 8.150 0.008 0.089 0.443 142 M N -0.800 118.860 119.600 0.099 0.000 2.117 142 M HA -0.408 nan 4.480 nan 0.000 0.262 142 M C 1.995 178.379 176.300 0.139 0.000 1.065 142 M CA 3.931 59.338 55.300 0.178 0.000 1.114 142 M CB -0.075 32.514 32.600 -0.018 0.000 1.361 142 M HN 0.069 8.310 8.290 0.049 0.079 0.408 143 E N -0.485 119.734 120.200 0.032 0.000 2.219 143 E HA -0.372 nan 4.350 nan 0.000 0.198 143 E C 2.121 178.701 176.600 -0.033 0.000 0.998 143 E CA 3.123 59.533 56.400 0.016 0.000 0.818 143 E CB -0.341 29.366 29.700 0.011 0.000 0.741 143 E HN 0.073 8.433 8.360 0.016 0.010 0.477 144 R N -3.121 117.283 120.500 -0.160 0.000 2.316 144 R HA -0.194 nan 4.340 nan 0.000 0.202 144 R C 1.789 177.822 176.300 -0.446 0.000 1.029 144 R CA 1.772 57.676 56.100 -0.327 0.000 1.018 144 R CB 0.077 30.102 30.300 -0.459 0.000 0.888 144 R HN -0.728 7.304 8.270 -0.152 0.146 0.471 145 F N -3.181 116.776 119.950 0.013 0.000 2.695 145 F HA 0.093 nan 4.527 nan 0.000 0.303 145 F C -0.676 175.141 175.800 0.028 0.000 1.091 145 F CA 0.169 58.181 58.000 0.020 0.000 1.300 145 F CB 0.291 39.303 39.000 0.019 0.000 1.071 145 F HN -0.103 8.044 8.300 0.019 0.164 0.578 146 G N -1.133 107.750 108.800 0.139 0.000 2.606 146 G HA2 0.568 nan 3.960 nan 0.000 0.262 146 G HA3 0.568 nan 3.960 nan 0.000 0.262 146 G C -1.310 173.636 174.900 0.077 0.000 1.394 146 G CA -1.311 43.855 45.100 0.110 0.000 1.044 146 G HN -0.598 7.680 8.290 0.079 0.059 0.553 147 S N -2.829 112.913 115.700 0.071 0.000 2.661 147 S HA 0.143 nan 4.470 nan 0.000 0.268 147 S C 0.371 175.008 174.600 0.062 0.000 1.162 147 S CA -0.759 57.476 58.200 0.058 0.000 0.817 147 S CB 1.329 64.563 63.200 0.056 0.000 1.141 147 S HN 0.062 8.417 8.310 0.076 0.000 0.477 148 R N 1.372 121.902 120.500 0.050 0.000 2.152 148 R HA -0.189 nan 4.340 nan 0.000 0.232 148 R C -0.446 175.887 176.300 0.055 0.000 1.117 148 R CA 2.614 58.744 56.100 0.050 0.000 0.981 148 R CB -0.451 29.866 30.300 0.028 0.000 0.870 148 R HN 0.700 8.995 8.270 0.041 0.000 0.451 149 N N -5.292 113.439 118.700 0.051 0.000 2.322 149 N HA -0.001 nan 4.740 nan 0.000 0.194 149 N C 0.221 175.768 175.510 0.062 0.000 1.126 149 N CA -0.617 52.464 53.050 0.052 0.000 0.845 149 N CB -0.795 37.717 38.487 0.042 0.000 0.976 149 N HN -0.484 7.902 8.380 0.048 0.023 0.475 150 G N -0.400 108.441 108.800 0.069 0.000 2.253 150 G HA2 -0.490 nan 3.960 nan 0.000 0.251 150 G HA3 -0.490 nan 3.960 nan 0.000 0.251 150 G C -0.629 174.311 174.900 0.067 0.000 0.998 150 G CA 0.290 45.429 45.100 0.065 0.000 0.621 150 G HN 0.210 8.345 8.290 0.070 0.197 0.524 151 K N 3.145 123.588 120.400 0.071 0.000 2.401 151 K HA -0.001 nan 4.320 nan 0.000 0.278 151 K C -0.886 175.767 176.600 0.089 0.000 1.018 151 K CA 0.516 56.849 56.287 0.077 0.000 0.981 151 K CB 0.936 33.477 32.500 0.068 0.000 0.933 151 K HN -0.658 7.797 8.250 0.065 -0.167 0.477 152 T N -1.401 113.213 114.554 0.100 0.000 2.875 152 T HA 0.395 nan 4.350 nan 0.000 0.284 152 T C 0.787 175.558 174.700 0.118 0.000 0.995 152 T CA -2.069 60.105 62.100 0.124 0.000 1.060 152 T CB 0.532 69.478 68.868 0.129 0.000 0.967 152 T HN 0.243 8.542 8.240 0.098 0.000 0.476 153 S N 1.034 116.828 115.700 0.158 0.000 2.562 153 S HA -0.116 nan 4.470 nan 0.000 0.221 153 S C 0.037 174.696 174.600 0.099 0.000 0.975 153 S CA 1.080 59.363 58.200 0.139 0.000 0.918 153 S CB 0.536 63.844 63.200 0.180 0.000 0.772 153 S HN 0.746 9.084 8.310 0.218 0.103 0.531 154 K N 0.086 120.514 120.400 0.046 0.000 2.512 154 K HA 0.354 nan 4.320 nan 0.000 0.263 154 K C -2.278 174.274 176.600 -0.080 0.000 0.966 154 K CA -0.845 55.387 56.287 -0.092 0.000 0.851 154 K CB 3.452 35.724 32.500 -0.379 0.000 1.395 154 K HN -0.798 7.440 8.250 0.081 0.060 0.440 155 K N 3.190 123.546 120.400 -0.074 0.000 2.316 155 K HA 0.127 nan 4.320 nan 0.000 0.289 155 K C -0.985 175.590 176.600 -0.042 0.000 1.070 155 K CA -0.710 55.563 56.287 -0.023 0.000 0.928 155 K CB 0.548 33.042 32.500 -0.010 0.000 1.039 155 K HN 0.270 8.808 8.250 -0.086 -0.339 0.480 156 I N 6.926 127.513 120.570 0.029 0.000 2.312 156 I HA 0.447 nan 4.170 nan 0.000 0.290 156 I C -1.092 175.140 176.117 0.191 0.000 1.008 156 I CA -1.817 59.523 61.300 0.066 0.000 1.226 156 I CB -0.608 37.452 38.000 0.100 0.000 1.371 156 I HN 0.361 8.619 8.210 0.079 0.000 0.468 157 T N 4.266 118.907 114.554 0.145 0.000 2.924 157 T HA 0.779 nan 4.350 nan 0.000 0.291 157 T C -0.927 173.867 174.700 0.156 0.000 1.045 157 T CA -2.417 59.772 62.100 0.148 0.000 1.015 157 T CB 3.250 72.156 68.868 0.064 0.000 1.103 157 T HN 0.621 8.911 8.240 0.083 0.000 0.496 158 I N 1.995 122.622 120.570 0.095 0.000 2.269 158 I HA 0.244 nan 4.170 nan 0.000 0.293 158 I C -0.384 175.733 176.117 0.000 0.000 1.106 158 I CA -0.558 60.743 61.300 0.002 0.000 1.248 158 I CB -0.789 37.053 38.000 -0.264 0.000 1.444 158 I HN 0.781 9.027 8.210 0.060 0.000 0.497 159 A N 8.543 131.392 122.820 0.049 0.000 1.968 159 A HA -0.161 nan 4.320 nan 0.000 0.217 159 A C -0.921 176.694 177.584 0.052 0.000 1.169 159 A CA 2.542 54.608 52.037 0.047 0.000 0.638 159 A CB 0.509 19.547 19.000 0.062 0.000 0.812 159 A HN 0.739 8.938 8.150 0.081 0.000 0.446 160 D N -6.588 113.862 120.400 0.082 0.000 2.599 160 D HA 0.341 nan 4.640 nan 0.000 0.252 160 D C -2.777 173.535 176.300 0.020 0.000 1.232 160 D CA -0.985 53.070 54.000 0.092 0.000 0.819 160 D CB 3.686 44.612 40.800 0.211 0.000 1.401 160 D HN -0.714 7.721 8.370 0.109 0.000 0.429 161 C N -1.663 117.536 119.300 -0.168 0.000 3.303 161 C HA 0.878 nan 4.460 nan 0.000 0.340 161 C C -1.479 173.109 174.990 -0.671 0.000 1.274 161 C CA -2.333 56.342 59.018 -0.572 0.000 1.234 161 C CB 3.671 31.290 27.740 -0.203 0.000 1.532 161 C HN 0.263 8.448 8.230 -0.076 0.000 0.483 162 G N -1.185 107.032 108.800 -0.971 0.000 2.325 162 G HA2 0.133 nan 3.960 nan 0.000 0.295 162 G HA3 0.133 nan 3.960 nan 0.000 0.295 162 G C -3.599 171.215 174.900 -0.144 0.000 1.274 162 G CA 0.632 45.528 45.100 -0.341 0.000 0.857 162 G HN -0.141 7.348 8.290 -1.335 0.000 0.499 163 Q N -0.517 119.338 119.800 0.092 0.000 2.256 163 Q HA 0.513 nan 4.340 nan 0.000 0.257 163 Q C -0.552 175.594 176.000 0.243 0.000 0.936 163 Q CA -1.558 54.330 55.803 0.141 0.000 0.903 163 Q CB 1.499 30.279 28.738 0.071 0.000 1.263 163 Q HN -0.100 8.240 8.270 0.116 0.000 0.440 164 L N 5.868 127.230 121.223 0.232 0.000 2.316 164 L HA 0.247 nan 4.340 nan 0.000 0.207 164 L C 0.033 176.954 176.870 0.085 0.000 1.070 164 L CA 1.073 56.010 54.840 0.161 0.000 0.820 164 L CB 1.581 43.721 42.059 0.135 0.000 0.992 164 L HN 0.789 9.032 8.230 0.205 0.111 0.466 165 E N 0.000 120.245 120.200 0.074 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.428 56.400 0.048 0.000 0.976 165 E CB 0.000 29.722 29.700 0.037 0.000 0.812 165 E HN 0.000 8.413 8.360 0.089 0.000 0.440