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 2b9p_1_H DATA FIRST_RESID 7 DATA SEQUENCE PIEIPAGVTV TVNGNTVTVK GPKGELTRTF HPDMTITVEG NVITVTRPSD DATA SEQUENCE EKHHRALHGT TRSLLANMVE GVSKGYEKAL ELVGVGYRAS KQGKKLVLSV DATA SEQUENCE GYSHPVEIEP EEGLEIEVPS QTKIIVKGAD KQRVGELAAN IRAVRPPEPY DATA SEQUENCE KGKGIRYEGE LVRL 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.294 177.300 -0.010 0.000 1.155 7 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 8 I N 0.357 120.916 120.570 -0.018 0.000 3.747 8 I HA 0.554 4.724 4.170 0.000 0.000 0.292 8 I C -0.262 175.843 176.117 -0.020 0.000 1.173 8 I CA -1.149 60.142 61.300 -0.015 0.000 1.233 8 I CB 1.406 39.399 38.000 -0.012 0.000 1.254 8 I HN 0.340 nan 8.210 nan 0.000 0.419 9 E N 0.593 120.782 120.200 -0.020 0.000 2.433 9 E HA 0.747 5.097 4.350 0.000 0.000 0.264 9 E C -1.192 175.394 176.600 -0.024 0.000 0.960 9 E CA -0.738 55.650 56.400 -0.021 0.000 0.866 9 E CB 2.608 32.298 29.700 -0.016 0.000 1.615 9 E HN 0.484 nan 8.360 nan 0.000 0.442 10 I N 0.039 120.596 120.570 -0.021 0.000 2.860 10 I HA 0.217 4.387 4.170 0.000 0.000 0.297 10 I C -2.386 173.722 176.117 -0.015 0.000 1.625 10 I CA -1.508 59.779 61.300 -0.020 0.000 0.773 10 I CB 0.777 38.762 38.000 -0.026 0.000 1.973 10 I HN 0.348 nan 8.210 nan 0.000 0.588 11 P HA -0.205 nan 4.420 nan 0.000 0.223 11 P C 0.426 177.719 177.300 -0.011 0.000 1.031 11 P CA 0.841 63.933 63.100 -0.012 0.000 0.993 11 P CB 0.260 31.952 31.700 -0.013 0.000 0.599 12 A N -1.205 121.609 122.820 -0.010 0.000 2.253 12 A HA 0.543 4.863 4.320 0.000 0.000 0.316 12 A C 1.006 178.587 177.584 -0.006 0.000 1.327 12 A CA 0.236 52.268 52.037 -0.008 0.000 0.917 12 A CB -0.151 18.844 19.000 -0.008 0.000 1.162 12 A HN 0.719 nan 8.150 nan 0.000 0.535 13 G N 1.363 110.161 108.800 -0.004 0.000 2.213 13 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 13 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 13 G C 0.484 175.384 174.900 -0.001 0.000 0.991 13 G CA 0.031 45.130 45.100 -0.002 0.000 0.629 13 G HN 1.355 nan 8.290 nan 0.000 0.517 14 V N 2.999 122.911 119.914 -0.003 0.000 2.248 14 V HA 0.202 4.322 4.120 0.000 0.000 0.230 14 V C 1.596 177.688 176.094 -0.003 0.000 1.383 14 V CA 1.431 63.730 62.300 -0.002 0.000 1.442 14 V CB -0.795 31.023 31.823 -0.008 0.000 1.472 14 V HN 0.672 nan 8.190 nan 0.000 0.490 15 T N 4.100 118.655 114.554 0.002 0.000 2.822 15 T HA 0.160 4.510 4.350 0.000 0.000 0.288 15 T C -0.318 174.384 174.700 0.003 0.000 0.991 15 T CA 0.040 62.142 62.100 0.003 0.000 1.176 15 T CB 0.095 68.967 68.868 0.007 0.000 0.951 15 T HN 0.295 nan 8.240 nan 0.000 0.526 16 V N 5.894 125.806 119.914 -0.002 0.000 2.483 16 V HA 0.493 4.613 4.120 0.000 0.000 0.297 16 V C 0.120 176.213 176.094 -0.001 0.000 1.027 16 V CA -0.773 61.523 62.300 -0.007 0.000 0.855 16 V CB 2.209 34.018 31.823 -0.024 0.000 0.995 16 V HN 1.009 nan 8.190 nan 0.000 0.424 17 T N 4.104 118.664 114.554 0.009 0.000 2.985 17 T HA 0.353 4.703 4.350 0.000 0.000 0.315 17 T C -0.432 174.286 174.700 0.029 0.000 1.001 17 T CA -0.315 61.795 62.100 0.017 0.000 1.016 17 T CB 1.405 70.286 68.868 0.022 0.000 0.993 17 T HN 0.281 nan 8.240 nan 0.000 0.454 18 V N 6.380 126.309 119.914 0.024 0.000 2.270 18 V HA 0.339 4.459 4.120 0.000 0.000 0.263 18 V C 0.284 176.408 176.094 0.049 0.000 1.066 18 V CA -0.857 61.469 62.300 0.043 0.000 0.857 18 V CB -0.389 31.449 31.823 0.025 0.000 1.099 18 V HN 0.861 nan 8.190 nan 0.000 0.476 19 N N 2.777 121.512 118.700 0.058 0.000 2.321 19 N HA 0.542 5.282 4.740 0.000 0.000 0.299 19 N C 0.963 176.509 175.510 0.059 0.000 1.048 19 N CA -0.093 52.986 53.050 0.049 0.000 0.836 19 N CB 2.361 40.870 38.487 0.038 0.000 1.269 19 N HN 0.520 nan 8.380 nan 0.000 0.486 20 G N 2.515 111.346 108.800 0.052 0.000 2.587 20 G HA2 -0.478 3.482 3.960 0.000 0.000 0.246 20 G HA3 -0.478 3.482 3.960 0.000 0.000 0.246 20 G C 0.608 175.552 174.900 0.073 0.000 1.058 20 G CA 1.447 46.578 45.100 0.052 0.000 0.658 20 G HN 1.275 nan 8.290 nan 0.000 0.538 21 N N -3.103 115.657 118.700 0.099 0.000 2.520 21 N HA -0.095 4.645 4.740 0.000 0.000 0.175 21 N C -0.171 175.446 175.510 0.178 0.000 1.631 21 N CA 1.069 54.209 53.050 0.150 0.000 3.225 21 N CB -1.291 37.276 38.487 0.133 0.000 1.492 21 N HN 0.624 nan 8.380 nan 0.000 1.113 22 T N 1.658 116.293 114.554 0.135 0.000 2.845 22 T HA 0.608 4.958 4.350 0.000 0.000 0.288 22 T C -0.150 174.660 174.700 0.183 0.000 0.980 22 T CA -0.244 61.944 62.100 0.147 0.000 1.071 22 T CB 2.487 71.406 68.868 0.083 0.000 0.941 22 T HN 0.065 nan 8.240 nan 0.000 0.487 23 V N 4.173 124.256 119.914 0.281 0.000 2.313 23 V HA 0.339 4.459 4.120 0.000 0.000 0.278 23 V C 0.608 176.792 176.094 0.150 0.000 1.017 23 V CA -0.907 61.505 62.300 0.187 0.000 0.823 23 V CB 1.258 33.138 31.823 0.094 0.000 1.010 23 V HN 1.112 nan 8.190 nan 0.000 0.443 24 T N 2.828 117.434 114.554 0.086 0.000 2.723 24 T HA 0.569 4.919 4.350 0.000 0.000 0.297 24 T C -0.462 174.267 174.700 0.049 0.000 0.925 24 T CA -0.513 61.627 62.100 0.067 0.000 1.030 24 T CB 0.870 69.766 68.868 0.047 0.000 0.905 24 T HN 0.230 nan 8.240 nan 0.000 0.502 25 V N 4.202 124.150 119.914 0.056 0.000 2.334 25 V HA 0.455 4.575 4.120 0.000 0.000 0.281 25 V C -0.017 176.099 176.094 0.035 0.000 1.016 25 V CA -0.881 61.443 62.300 0.039 0.000 0.832 25 V CB 0.999 32.849 31.823 0.045 0.000 0.999 25 V HN 0.773 nan 8.190 nan 0.000 0.439 26 K N 3.016 123.430 120.400 0.024 0.000 2.159 26 K HA 0.840 5.160 4.320 0.000 0.000 0.266 26 K C 0.377 176.987 176.600 0.016 0.000 0.975 26 K CA 0.043 56.342 56.287 0.021 0.000 0.865 26 K CB 1.946 34.456 32.500 0.017 0.000 1.087 26 K HN 0.873 nan 8.250 nan 0.000 0.446 27 G N 1.812 110.622 108.800 0.017 0.000 2.731 27 G HA2 0.350 4.310 3.960 0.000 0.000 0.309 27 G HA3 0.350 4.310 3.960 0.000 0.000 0.309 27 G C -2.294 172.613 174.900 0.011 0.000 1.273 27 G CA -0.840 44.267 45.100 0.012 0.000 0.798 27 G HN 0.418 nan 8.290 nan 0.000 0.509 28 P HA -0.016 nan 4.420 nan 0.000 0.207 28 P C 0.764 178.070 177.300 0.010 0.000 1.072 28 P CA 1.153 64.257 63.100 0.006 0.000 0.798 28 P CB -0.035 31.667 31.700 0.002 0.000 0.570 29 K N -0.418 119.988 120.400 0.010 0.000 2.665 29 K HA 0.297 4.617 4.320 0.000 0.000 0.214 29 K C 0.772 177.385 176.600 0.021 0.000 1.032 29 K CA 0.229 56.524 56.287 0.014 0.000 1.198 29 K CB -0.818 31.688 32.500 0.011 0.000 0.941 29 K HN 0.249 nan 8.250 nan 0.000 0.491 30 G N 1.320 110.134 108.800 0.023 0.000 4.864 30 G HA2 0.053 4.013 3.960 0.000 0.000 0.280 30 G HA3 0.053 4.013 3.960 0.000 0.000 0.280 30 G C -1.123 173.798 174.900 0.035 0.000 1.239 30 G CA -0.509 44.612 45.100 0.034 0.000 0.951 30 G HN 0.308 nan 8.290 nan 0.000 0.583 31 E N 1.002 121.220 120.200 0.030 0.000 2.238 31 E HA 0.318 4.668 4.350 0.000 0.000 0.264 31 E C -0.436 176.184 176.600 0.034 0.000 1.136 31 E CA 0.168 56.585 56.400 0.029 0.000 0.929 31 E CB 1.133 30.846 29.700 0.022 0.000 1.010 31 E HN 0.422 nan 8.360 nan 0.000 0.440 32 L N 2.736 123.984 121.223 0.041 0.000 2.445 32 L HA 0.517 4.857 4.340 0.000 0.000 0.262 32 L C -1.038 175.866 176.870 0.056 0.000 0.974 32 L CA -0.469 54.401 54.840 0.050 0.000 0.822 32 L CB 2.298 44.396 42.059 0.065 0.000 1.339 32 L HN 0.447 nan 8.230 nan 0.000 0.409 33 T N 1.403 115.988 114.554 0.052 0.000 2.934 33 T HA 0.498 4.848 4.350 0.000 0.000 0.328 33 T C -0.533 174.200 174.700 0.055 0.000 1.068 33 T CA -0.657 61.478 62.100 0.058 0.000 1.018 33 T CB 1.083 69.975 68.868 0.039 0.000 1.009 33 T HN 0.833 nan 8.240 nan 0.000 0.471 34 R N 1.993 122.557 120.500 0.106 0.000 2.797 34 R HA 0.765 5.105 4.340 0.000 0.000 0.251 34 R C -0.052 176.246 176.300 -0.004 0.000 1.107 34 R CA -0.617 55.507 56.100 0.040 0.000 1.084 34 R CB 1.413 31.791 30.300 0.129 0.000 1.205 34 R HN 0.810 nan 8.270 nan 0.000 0.515 35 T N -1.453 112.908 114.554 -0.322 0.000 2.944 35 T HA 0.601 4.951 4.350 0.000 0.000 0.284 35 T C -0.480 173.761 174.700 -0.764 0.000 1.010 35 T CA -0.525 61.390 62.100 -0.309 0.000 1.025 35 T CB 0.991 69.701 68.868 -0.264 0.000 1.079 35 T HN 0.390 nan 8.240 nan 0.000 0.516 36 F N 1.689 121.600 119.950 -0.065 0.000 3.483 36 F HA 0.225 4.752 4.527 0.000 0.000 0.402 36 F C -0.355 175.537 175.800 0.154 0.000 1.202 36 F CA -0.910 56.986 58.000 -0.173 0.000 1.337 36 F CB 0.145 39.123 39.000 -0.037 0.000 2.157 36 F HN 0.996 nan 8.300 nan 0.000 0.723 37 H N 0.404 119.569 119.070 0.158 0.000 2.905 37 H HA -0.164 4.392 4.556 0.000 0.000 0.269 37 H C -2.540 172.875 175.328 0.144 0.000 0.808 37 H CA -0.178 55.951 56.048 0.135 0.000 1.373 37 H CB -0.482 29.373 29.762 0.154 0.000 1.152 37 H HN 0.309 nan 8.280 nan 0.000 0.593 38 P HA 0.050 nan 4.420 nan 0.000 0.245 38 P C 0.514 177.866 177.300 0.086 0.000 1.199 38 P CA 0.812 63.993 63.100 0.136 0.000 0.807 38 P CB 0.447 32.204 31.700 0.095 0.000 1.002 39 D N 0.550 121.008 120.400 0.097 0.000 2.841 39 D HA 0.159 4.799 4.640 0.000 0.000 0.244 39 D C 0.366 176.651 176.300 -0.025 0.000 1.228 39 D CA 0.236 54.261 54.000 0.041 0.000 0.872 39 D CB -0.498 40.344 40.800 0.070 0.000 1.082 39 D HN -0.046 nan 8.370 nan 0.000 0.457 40 M N -3.188 116.398 119.600 -0.025 0.000 3.680 40 M HA 0.351 4.831 4.480 0.000 0.000 0.366 40 M C -1.367 174.976 176.300 0.070 0.000 1.528 40 M CA -0.894 54.407 55.300 0.002 0.000 0.916 40 M CB 0.180 32.699 32.600 -0.134 0.000 2.272 40 M HN -0.322 nan 8.290 nan 0.000 0.517 41 T N 2.518 117.169 114.554 0.162 0.000 2.786 41 T HA 0.800 5.150 4.350 0.000 0.000 0.283 41 T C 0.270 174.884 174.700 -0.143 0.000 0.992 41 T CA -0.689 61.407 62.100 -0.007 0.000 0.954 41 T CB 0.392 69.252 68.868 -0.013 0.000 0.934 41 T HN 0.841 nan 8.240 nan 0.000 0.440 42 I N 1.375 121.895 120.570 -0.084 0.000 3.138 42 I HA 0.658 4.828 4.170 0.000 0.000 0.288 42 I C -0.134 175.915 176.117 -0.113 0.000 1.148 42 I CA -0.414 60.830 61.300 -0.094 0.000 1.315 42 I CB 0.761 38.746 38.000 -0.024 0.000 1.426 42 I HN 0.640 nan 8.210 nan 0.000 0.615 43 T N 2.353 116.838 114.554 -0.115 0.000 3.335 43 T HA 0.609 4.959 4.350 0.000 0.000 0.321 43 T C -0.791 173.859 174.700 -0.083 0.000 0.960 43 T CA -0.711 61.330 62.100 -0.098 0.000 1.034 43 T CB 0.869 69.666 68.868 -0.119 0.000 1.040 43 T HN 0.990 nan 8.240 nan 0.000 0.454 44 V N 2.035 121.914 119.914 -0.059 0.000 3.023 44 V HA 0.709 4.829 4.120 0.000 0.000 0.294 44 V C -1.671 174.402 176.094 -0.036 0.000 1.324 44 V CA -0.578 61.692 62.300 -0.050 0.000 0.979 44 V CB 2.407 34.201 31.823 -0.049 0.000 1.093 44 V HN 0.948 nan 8.190 nan 0.000 0.434 45 E N 3.808 123.989 120.200 -0.031 0.000 2.801 45 E HA 0.484 4.834 4.350 0.000 0.000 0.212 45 E C 0.927 177.516 176.600 -0.019 0.000 0.963 45 E CA 0.676 57.062 56.400 -0.023 0.000 1.247 45 E CB 1.113 30.799 29.700 -0.023 0.000 1.076 45 E HN 1.620 nan 8.360 nan 0.000 0.504 46 G N 2.096 110.884 108.800 -0.020 0.000 2.284 46 G HA2 -0.375 3.585 3.960 0.000 0.000 0.247 46 G HA3 -0.375 3.585 3.960 0.000 0.000 0.247 46 G C 0.855 175.746 174.900 -0.016 0.000 1.012 46 G CA 0.689 45.780 45.100 -0.016 0.000 0.618 46 G HN 0.367 nan 8.290 nan 0.000 0.521 47 N N -0.493 118.197 118.700 -0.017 0.000 2.118 47 N HA 0.321 5.061 4.740 0.000 0.000 0.226 47 N C 0.870 176.369 175.510 -0.018 0.000 1.305 47 N CA 1.361 54.402 53.050 -0.016 0.000 0.890 47 N CB 0.530 39.009 38.487 -0.013 0.000 1.118 47 N HN 1.422 nan 8.380 nan 0.000 0.511 48 V N -2.610 117.291 119.914 -0.023 0.000 6.351 48 V HA 0.637 4.757 4.120 0.000 0.000 0.074 48 V C -1.164 174.908 176.094 -0.035 0.000 0.933 48 V CA -0.071 62.214 62.300 -0.026 0.000 1.115 48 V CB 0.140 31.950 31.823 -0.023 0.000 2.159 48 V HN 0.167 nan 8.190 nan 0.000 0.475 49 I N -3.085 117.462 120.570 -0.039 0.000 1.556 49 I HA 0.489 4.659 4.170 0.000 0.000 0.310 49 I C -0.606 175.478 176.117 -0.055 0.000 3.206 49 I CA 0.292 61.560 61.300 -0.053 0.000 1.060 49 I CB -0.836 37.126 38.000 -0.065 0.000 2.590 49 I HN 1.879 nan 8.210 nan 0.000 0.697 50 T N -0.487 114.023 114.554 -0.073 0.000 2.685 50 T HA 0.552 4.902 4.350 0.000 0.000 0.255 50 T C -1.660 172.976 174.700 -0.107 0.000 2.138 50 T CA 0.257 62.314 62.100 -0.071 0.000 0.931 50 T CB -0.099 68.741 68.868 -0.047 0.000 2.283 50 T HN 1.563 nan 8.240 nan 0.000 0.378 51 V N 2.833 122.692 119.914 -0.093 0.000 2.607 51 V HA 0.615 4.735 4.120 0.000 0.000 0.289 51 V C 0.617 176.622 176.094 -0.148 0.000 1.053 51 V CA 0.063 62.280 62.300 -0.138 0.000 0.996 51 V CB 1.091 32.889 31.823 -0.042 0.000 0.995 51 V HN 1.026 nan 8.190 nan 0.000 0.476 52 T N 2.361 116.757 114.554 -0.263 0.000 2.823 52 T HA 0.509 4.859 4.350 0.000 0.000 0.279 52 T C -0.178 174.530 174.700 0.013 0.000 0.998 52 T CA -0.993 61.023 62.100 -0.141 0.000 0.994 52 T CB 1.428 70.191 68.868 -0.174 0.000 0.960 52 T HN 0.381 nan 8.240 nan 0.000 0.448 53 R N 3.948 124.470 120.500 0.036 0.000 2.870 53 R HA 0.276 4.616 4.340 0.000 0.000 0.254 53 R C -2.059 174.268 176.300 0.045 0.000 1.392 53 R CA -2.430 53.713 56.100 0.073 0.000 1.322 53 R CB 0.371 30.697 30.300 0.042 0.000 1.205 53 R HN 0.609 nan 8.270 nan 0.000 0.597 54 P HA 0.166 nan 4.420 nan 0.000 0.249 54 P C 0.416 177.641 177.300 -0.125 0.000 1.583 54 P CA 0.264 63.347 63.100 -0.028 0.000 0.988 54 P CB 0.874 32.566 31.700 -0.014 0.000 1.530 55 S N -0.375 115.291 115.700 -0.056 0.000 2.323 55 S HA 0.006 4.476 4.470 0.000 0.000 0.233 55 S C 0.285 174.908 174.600 0.038 0.000 0.898 55 S CA 0.559 58.723 58.200 -0.061 0.000 1.321 55 S CB -0.557 62.639 63.200 -0.007 0.000 0.921 55 S HN -0.048 nan 8.310 nan 0.000 0.398 56 D N 1.592 122.029 120.400 0.061 0.000 2.889 56 D HA -0.190 4.450 4.640 0.000 0.000 0.201 56 D C 0.097 176.445 176.300 0.081 0.000 1.093 56 D CA 2.055 56.092 54.000 0.062 0.000 1.006 56 D CB -1.440 39.382 40.800 0.036 0.000 1.104 56 D HN 0.898 nan 8.370 nan 0.000 0.397 57 E N 1.238 121.508 120.200 0.116 0.000 2.174 57 E HA 0.333 4.683 4.350 0.000 0.000 0.282 57 E C 1.312 178.033 176.600 0.202 0.000 0.992 57 E CA -0.481 56.010 56.400 0.151 0.000 0.803 57 E CB 1.838 31.629 29.700 0.153 0.000 1.090 57 E HN 0.242 nan 8.360 nan 0.000 0.396 58 K N 3.093 123.581 120.400 0.146 0.000 2.248 58 K HA -0.420 3.900 4.320 0.000 0.000 0.216 58 K C 0.731 177.360 176.600 0.048 0.000 0.902 58 K CA 2.441 58.766 56.287 0.063 0.000 0.975 58 K CB -1.401 31.090 32.500 -0.015 0.000 1.016 58 K HN 0.612 nan 8.250 nan 0.000 0.508 59 H N 0.707 119.768 119.070 -0.014 0.000 3.976 59 H HA -0.148 4.408 4.556 0.000 0.000 0.244 59 H C 2.106 177.377 175.328 -0.096 0.000 0.927 59 H CA 2.186 58.171 56.048 -0.106 0.000 1.231 59 H CB -1.205 28.440 29.762 -0.196 0.000 2.152 59 H HN 0.508 nan 8.280 nan 0.000 1.323 60 H N -0.144 119.006 119.070 0.132 0.000 2.450 60 H HA -0.261 4.295 4.556 0.000 0.000 0.291 60 H C 2.337 177.664 175.328 -0.002 0.000 1.128 60 H CA 1.752 57.803 56.048 0.005 0.000 1.203 60 H CB -0.281 29.458 29.762 -0.038 0.000 1.356 60 H HN 0.353 nan 8.280 nan 0.000 0.503 61 R N 0.936 121.533 120.500 0.160 0.000 2.179 61 R HA -0.325 4.015 4.340 0.000 0.000 0.238 61 R C 2.443 178.797 176.300 0.090 0.000 1.119 61 R CA 2.212 58.380 56.100 0.113 0.000 0.915 61 R CB -0.716 29.638 30.300 0.089 0.000 0.870 61 R HN 0.393 nan 8.270 nan 0.000 0.432 62 A N 1.304 124.154 122.820 0.051 0.000 1.883 62 A HA -0.198 4.122 4.320 0.000 0.000 0.217 62 A C 2.365 179.983 177.584 0.056 0.000 1.186 62 A CA 1.670 53.731 52.037 0.040 0.000 0.624 62 A CB -0.856 18.145 19.000 0.000 0.000 0.822 62 A HN 0.576 nan 8.150 nan 0.000 0.444 63 L N -1.378 119.859 121.223 0.022 0.000 2.058 63 L HA -0.371 3.969 4.340 0.000 0.000 0.226 63 L C 2.646 179.545 176.870 0.047 0.000 1.089 63 L CA 2.439 57.277 54.840 -0.003 0.000 0.799 63 L CB -0.395 41.628 42.059 -0.060 0.000 0.900 63 L HN 0.554 nan 8.230 nan 0.000 0.442 64 H N -1.058 118.083 119.070 0.118 0.000 2.399 64 H HA 0.053 4.609 4.556 0.000 0.000 0.300 64 H C 2.010 177.398 175.328 0.100 0.000 1.048 64 H CA 0.877 56.998 56.048 0.121 0.000 1.370 64 H CB -0.709 29.089 29.762 0.059 0.000 1.428 64 H HN 0.469 nan 8.280 nan 0.000 0.534 65 G N -0.338 108.578 108.800 0.194 0.000 2.833 65 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 65 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 65 G C 1.654 176.621 174.900 0.111 0.000 1.110 65 G CA 1.843 47.014 45.100 0.119 0.000 0.715 65 G HN 0.427 nan 8.290 nan 0.000 0.598 66 T N -1.144 113.498 114.554 0.147 0.000 3.087 66 T HA 0.019 4.369 4.350 0.000 0.000 0.237 66 T C 2.639 177.451 174.700 0.187 0.000 0.990 66 T CA 1.431 63.612 62.100 0.135 0.000 1.160 66 T CB -0.394 68.544 68.868 0.115 0.000 0.923 66 T HN 0.220 nan 8.240 nan 0.000 0.442 67 T N 2.940 117.674 114.554 0.300 0.000 2.594 67 T HA -0.235 4.115 4.350 0.000 0.000 0.266 67 T C 1.936 176.757 174.700 0.201 0.000 1.070 67 T CA 1.754 64.079 62.100 0.375 0.000 1.166 67 T CB -0.457 68.810 68.868 0.665 0.000 0.862 67 T HN 0.379 nan 8.240 nan 0.000 0.436 68 R N 0.985 121.570 120.500 0.142 0.000 2.271 68 R HA -0.277 4.063 4.340 0.000 0.000 0.235 68 R C 2.907 179.247 176.300 0.068 0.000 1.112 68 R CA 2.500 58.640 56.100 0.067 0.000 0.886 68 R CB -1.293 29.045 30.300 0.064 0.000 0.934 68 R HN 0.668 nan 8.270 nan 0.000 0.420 69 S N 1.315 117.067 115.700 0.086 0.000 2.427 69 S HA -0.281 4.189 4.470 0.000 0.000 0.231 69 S C 1.989 176.659 174.600 0.116 0.000 1.045 69 S CA 1.649 59.903 58.200 0.090 0.000 1.154 69 S CB -1.112 62.141 63.200 0.088 0.000 1.093 69 S HN 0.448 nan 8.310 nan 0.000 0.422 70 L N 1.261 122.582 121.223 0.163 0.000 2.252 70 L HA -0.329 4.011 4.340 0.000 0.000 0.246 70 L C 2.586 179.581 176.870 0.209 0.000 1.123 70 L CA 2.549 57.553 54.840 0.273 0.000 0.844 70 L CB -0.876 41.460 42.059 0.462 0.000 0.970 70 L HN 0.489 nan 8.230 nan 0.000 0.440 71 L N -1.033 120.207 121.223 0.030 0.000 1.981 71 L HA -0.370 3.970 4.340 0.000 0.000 0.237 71 L C 2.698 179.572 176.870 0.008 0.000 1.095 71 L CA 1.909 56.683 54.840 -0.110 0.000 0.820 71 L CB -1.000 40.974 42.059 -0.141 0.000 0.914 71 L HN 0.629 nan 8.230 nan 0.000 0.442 72 A N -0.203 122.631 122.820 0.022 0.000 2.039 72 A HA -0.362 3.958 4.320 0.000 0.000 0.228 72 A C 1.911 179.547 177.584 0.087 0.000 1.379 72 A CA 2.673 54.737 52.037 0.046 0.000 0.704 72 A CB -1.027 18.007 19.000 0.057 0.000 0.831 72 A HN 0.678 nan 8.150 nan 0.000 0.514 73 N N -0.748 118.029 118.700 0.128 0.000 2.085 73 N HA -0.090 4.650 4.740 0.000 0.000 0.191 73 N C 1.815 177.427 175.510 0.170 0.000 1.058 73 N CA 1.604 54.769 53.050 0.191 0.000 0.849 73 N CB -0.682 37.915 38.487 0.184 0.000 1.038 73 N HN 0.582 nan 8.380 nan 0.000 0.434 74 M N 0.757 120.454 119.600 0.161 0.000 2.622 74 M HA -0.290 4.190 4.480 0.000 0.000 0.257 74 M C 1.655 178.008 176.300 0.088 0.000 1.047 74 M CA 1.803 57.182 55.300 0.131 0.000 1.054 74 M CB -0.964 31.682 32.600 0.076 0.000 1.295 74 M HN -0.043 nan 8.290 nan 0.000 0.462 75 V N -0.154 119.791 119.914 0.051 0.000 2.227 75 V HA -0.275 3.845 4.120 0.000 0.000 0.165 75 V C 1.824 177.939 176.094 0.035 0.000 0.831 75 V CA 1.813 64.130 62.300 0.029 0.000 1.139 75 V CB -0.764 31.064 31.823 0.008 0.000 0.708 75 V HN 0.455 nan 8.190 nan 0.000 0.469 76 E N 0.480 120.684 120.200 0.007 0.000 2.559 76 E HA -0.321 4.029 4.350 0.000 0.000 0.252 76 E C 1.860 178.435 176.600 -0.042 0.000 1.177 76 E CA 2.069 58.441 56.400 -0.047 0.000 1.084 76 E CB -1.047 28.601 29.700 -0.088 0.000 0.904 76 E HN 0.751 nan 8.360 nan 0.000 0.442 77 G N -0.988 107.859 108.800 0.078 0.000 2.394 77 G HA2 -0.167 3.793 3.960 0.000 0.000 0.214 77 G HA3 -0.167 3.793 3.960 0.000 0.000 0.214 77 G C 1.681 176.633 174.900 0.086 0.000 1.176 77 G CA 0.802 45.995 45.100 0.155 0.000 0.786 77 G HN 0.261 nan 8.290 nan 0.000 0.533 78 V N 1.807 121.760 119.914 0.066 0.000 2.427 78 V HA -0.167 3.953 4.120 0.000 0.000 0.248 78 V C 3.183 179.292 176.094 0.024 0.000 1.051 78 V CA 2.299 64.627 62.300 0.046 0.000 1.048 78 V CB -0.231 31.616 31.823 0.040 0.000 0.666 78 V HN 0.606 nan 8.190 nan 0.000 0.456 79 S N 0.952 116.657 115.700 0.009 0.000 2.315 79 S HA -0.026 4.444 4.470 0.000 0.000 0.211 79 S C 1.113 175.704 174.600 -0.014 0.000 1.029 79 S CA 0.228 58.425 58.200 -0.004 0.000 0.956 79 S CB -0.341 62.851 63.200 -0.013 0.000 0.918 79 S HN 0.595 nan 8.310 nan 0.000 0.470 80 K N 2.908 123.286 120.400 -0.037 0.000 2.559 80 K HA 0.485 4.805 4.320 0.000 0.000 0.236 80 K C 0.802 177.359 176.600 -0.071 0.000 1.185 80 K CA -0.095 56.157 56.287 -0.057 0.000 1.157 80 K CB 0.176 32.624 32.500 -0.086 0.000 1.782 80 K HN 0.506 nan 8.250 nan 0.000 0.419 81 G N 1.010 109.789 108.800 -0.035 0.000 4.589 81 G HA2 -0.269 3.691 3.960 0.000 0.000 0.941 81 G HA3 -0.269 3.691 3.960 0.000 0.000 0.941 81 G C -0.539 174.336 174.900 -0.043 0.000 1.399 81 G CA 0.098 45.212 45.100 0.022 0.000 0.956 81 G HN 0.434 nan 8.290 nan 0.000 0.648 82 Y N -0.525 119.784 120.300 0.014 0.000 2.568 82 Y HA 0.572 5.122 4.550 0.000 0.000 0.327 82 Y C 0.404 176.311 175.900 0.013 0.000 1.163 82 Y CA -0.148 57.961 58.100 0.015 0.000 1.219 82 Y CB 2.103 40.573 38.460 0.017 0.000 1.308 82 Y HN 0.707 nan 8.280 nan 0.000 0.503 83 E N 1.472 121.797 120.200 0.208 0.000 2.304 83 E HA 0.319 4.669 4.350 0.000 0.000 0.277 83 E C -2.097 174.577 176.600 0.123 0.000 0.898 83 E CA -1.018 55.454 56.400 0.121 0.000 0.764 83 E CB 1.260 30.997 29.700 0.061 0.000 1.216 83 E HN 0.385 nan 8.360 nan 0.000 0.419 84 K N 2.787 123.240 120.400 0.089 0.000 2.307 84 K HA 0.705 5.025 4.320 0.000 0.000 0.263 84 K C -0.846 175.786 176.600 0.053 0.000 0.973 84 K CA -0.947 55.385 56.287 0.075 0.000 0.846 84 K CB 1.952 34.490 32.500 0.062 0.000 1.100 84 K HN 0.601 nan 8.250 nan 0.000 0.438 85 A N 4.882 127.735 122.820 0.055 0.000 2.302 85 A HA 0.278 4.598 4.320 0.000 0.000 0.295 85 A C -0.177 177.426 177.584 0.032 0.000 1.235 85 A CA -0.582 51.479 52.037 0.040 0.000 0.876 85 A CB 0.159 19.184 19.000 0.042 0.000 1.133 85 A HN 0.606 nan 8.150 nan 0.000 0.533 86 L N 2.622 123.852 121.223 0.011 0.000 2.352 86 L HA 0.814 5.154 4.340 0.000 0.000 0.269 86 L C -0.425 176.439 176.870 -0.009 0.000 1.034 86 L CA -0.451 54.381 54.840 -0.013 0.000 0.806 86 L CB 1.705 43.744 42.059 -0.034 0.000 1.244 86 L HN 0.842 nan 8.230 nan 0.000 0.447 87 E N 3.432 123.619 120.200 -0.022 0.000 2.165 87 E HA 0.374 4.724 4.350 0.000 0.000 0.266 87 E C -1.231 175.362 176.600 -0.011 0.000 0.889 87 E CA -0.494 55.902 56.400 -0.006 0.000 0.756 87 E CB 1.387 31.091 29.700 0.007 0.000 1.131 87 E HN 0.634 nan 8.360 nan 0.000 0.411 88 L N 4.262 125.486 121.223 0.002 0.000 2.315 88 L HA 0.442 4.782 4.340 0.000 0.000 0.278 88 L C -1.282 175.609 176.870 0.035 0.000 1.088 88 L CA -0.797 54.052 54.840 0.015 0.000 0.899 88 L CB 0.441 42.509 42.059 0.014 0.000 1.277 88 L HN 0.557 nan 8.230 nan 0.000 0.431 89 V N 4.821 124.765 119.914 0.050 0.000 2.220 89 V HA 0.564 4.684 4.120 0.000 0.000 0.265 89 V C 0.497 176.649 176.094 0.096 0.000 1.078 89 V CA -0.286 62.049 62.300 0.058 0.000 0.872 89 V CB 0.867 32.719 31.823 0.049 0.000 1.121 89 V HN 0.799 nan 8.190 nan 0.000 0.460 90 G N 2.231 111.084 108.800 0.088 0.000 2.704 90 G HA2 0.425 4.385 3.960 0.000 0.000 0.280 90 G HA3 0.425 4.385 3.960 0.000 0.000 0.280 90 G C -0.426 174.446 174.900 -0.047 0.000 1.499 90 G CA -0.416 44.726 45.100 0.070 0.000 1.146 90 G HN 0.213 nan 8.290 nan 0.000 0.558 91 V N 2.888 122.743 119.914 -0.098 0.000 2.588 91 V HA 0.375 4.495 4.120 0.000 0.000 0.329 91 V C 1.553 177.546 176.094 -0.168 0.000 1.688 91 V CA 1.813 64.052 62.300 -0.102 0.000 1.686 91 V CB -0.640 31.135 31.823 -0.080 0.000 1.383 91 V HN 1.184 nan 8.190 nan 0.000 0.492 92 G N -1.061 107.624 108.800 -0.190 0.000 4.040 92 G HA2 -0.058 3.902 3.960 0.000 0.000 0.192 92 G HA3 -0.058 3.902 3.960 0.000 0.000 0.192 92 G C -0.071 174.744 174.900 -0.143 0.000 0.963 92 G CA -0.520 44.448 45.100 -0.219 0.000 0.886 92 G HN 0.277 nan 8.290 nan 0.000 0.333 93 Y N 1.615 121.880 120.300 -0.057 0.000 2.394 93 Y HA 0.679 5.229 4.550 0.000 0.000 0.351 93 Y C 1.353 177.221 175.900 -0.053 0.000 1.272 93 Y CA -0.108 57.946 58.100 -0.075 0.000 1.508 93 Y CB 0.263 38.679 38.460 -0.073 0.000 1.369 93 Y HN 0.415 nan 8.280 nan 0.000 0.639 94 R N -0.543 120.032 120.500 0.126 0.000 3.176 94 R HA 0.724 5.064 4.340 0.000 0.000 0.284 94 R C -1.889 174.423 176.300 0.021 0.000 0.985 94 R CA -0.782 55.349 56.100 0.052 0.000 0.853 94 R CB 0.831 31.150 30.300 0.031 0.000 1.309 94 R HN 0.756 nan 8.270 nan 0.000 0.528 95 A N 0.514 123.339 122.820 0.009 0.000 2.612 95 A HA 0.822 5.142 4.320 0.000 0.000 0.293 95 A C -1.492 176.091 177.584 -0.002 0.000 1.075 95 A CA -0.300 51.735 52.037 -0.003 0.000 0.680 95 A CB 2.115 21.107 19.000 -0.013 0.000 1.279 95 A HN 1.091 nan 8.150 nan 0.000 0.411 96 S N 1.261 116.959 115.700 -0.004 0.000 2.333 96 S HA 0.393 4.863 4.470 0.000 0.000 0.250 96 S C -0.532 174.067 174.600 -0.003 0.000 0.959 96 S CA -0.787 57.412 58.200 -0.002 0.000 1.037 96 S CB 0.447 63.647 63.200 0.000 0.000 1.215 96 S HN 0.917 nan 8.310 nan 0.000 0.410 97 K N 1.716 122.113 120.400 -0.004 0.000 2.482 97 K HA -0.174 4.146 4.320 0.000 0.000 0.252 97 K C -0.275 176.324 176.600 -0.003 0.000 1.062 97 K CA 1.269 57.554 56.287 -0.004 0.000 1.069 97 K CB -0.091 32.407 32.500 -0.002 0.000 0.734 97 K HN 0.921 nan 8.250 nan 0.000 0.444 98 Q N -1.308 118.491 119.800 -0.003 0.000 2.960 98 Q HA 0.270 4.611 4.340 0.000 0.000 0.206 98 Q C -0.427 175.572 176.000 -0.001 0.000 0.959 98 Q CA 0.108 55.910 55.803 -0.001 0.000 1.181 98 Q CB 1.239 29.977 28.738 0.001 0.000 1.778 98 Q HN 1.041 nan 8.270 nan 0.000 0.567 99 G N 2.024 110.824 108.800 0.000 0.000 2.796 99 G HA2 -0.298 3.662 3.960 0.000 0.000 0.226 99 G HA3 -0.298 3.662 3.960 0.000 0.000 0.226 99 G C -0.058 174.841 174.900 -0.001 0.000 1.381 99 G CA 0.134 45.234 45.100 -0.000 0.000 0.867 99 G HN 0.587 nan 8.290 nan 0.000 0.552 100 K N 0.041 120.440 120.400 -0.002 0.000 2.632 100 K HA 0.257 4.577 4.320 0.000 0.000 0.196 100 K C 0.709 177.307 176.600 -0.004 0.000 1.023 100 K CA 1.144 57.430 56.287 -0.002 0.000 1.098 100 K CB -0.301 32.198 32.500 -0.001 0.000 0.862 100 K HN 0.495 nan 8.250 nan 0.000 0.504 101 K N -1.022 119.374 120.400 -0.006 0.000 2.137 101 K HA 0.494 4.814 4.320 0.000 0.000 0.251 101 K C -0.942 175.651 176.600 -0.011 0.000 1.048 101 K CA -0.820 55.461 56.287 -0.009 0.000 0.873 101 K CB 0.511 33.003 32.500 -0.013 0.000 1.442 101 K HN 0.057 nan 8.250 nan 0.000 0.467 102 L N -1.636 119.578 121.223 -0.015 0.000 2.360 102 L HA 0.763 5.103 4.340 0.000 0.000 0.271 102 L C -0.507 176.350 176.870 -0.021 0.000 1.057 102 L CA -1.017 53.812 54.840 -0.017 0.000 0.803 102 L CB 1.233 43.280 42.059 -0.021 0.000 1.207 102 L HN 0.127 nan 8.230 nan 0.000 0.445 103 V N 3.490 123.392 119.914 -0.019 0.000 2.361 103 V HA 0.254 4.374 4.120 0.000 0.000 0.252 103 V C 0.272 176.352 176.094 -0.023 0.000 0.986 103 V CA -0.303 61.986 62.300 -0.019 0.000 1.033 103 V CB 0.559 32.377 31.823 -0.008 0.000 1.282 103 V HN 0.567 nan 8.190 nan 0.000 0.514 104 L N 1.218 122.420 121.223 -0.036 0.000 2.468 104 L HA 0.551 4.891 4.340 0.000 0.000 0.253 104 L C 0.667 177.503 176.870 -0.057 0.000 1.237 104 L CA 0.967 55.778 54.840 -0.048 0.000 0.823 104 L CB 0.720 42.737 42.059 -0.070 0.000 1.124 104 L HN 0.515 nan 8.230 nan 0.000 0.504 105 S N -0.998 114.660 115.700 -0.071 0.000 2.535 105 S HA 0.751 5.221 4.470 0.000 0.000 0.272 105 S C -1.227 173.321 174.600 -0.086 0.000 1.149 105 S CA -0.461 57.691 58.200 -0.081 0.000 0.888 105 S CB 1.235 64.422 63.200 -0.020 0.000 1.110 105 S HN 0.253 nan 8.310 nan 0.000 0.463 106 V N 3.319 123.108 119.914 -0.208 0.000 4.911 106 V HA 0.552 4.672 4.120 0.000 0.000 0.659 106 V C 0.555 176.569 176.094 -0.134 0.000 1.968 106 V CA 0.141 62.508 62.300 0.112 0.000 3.229 106 V CB -0.086 30.349 31.823 -2.313 0.000 0.706 106 V HN 1.585 nan 8.190 nan 0.000 0.593 107 G N 1.033 109.731 108.800 -0.170 0.000 2.527 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 107 G C 0.144 174.918 174.900 -0.210 0.000 1.291 107 G CA 0.791 45.796 45.100 -0.157 0.000 0.904 107 G HN 1.020 nan 8.290 nan 0.000 0.577 108 Y N -1.476 118.887 120.300 0.106 0.000 2.750 108 Y HA -0.357 4.193 4.550 0.000 0.000 0.477 108 Y C 2.625 178.564 175.900 0.065 0.000 1.138 108 Y CA 3.495 61.640 58.100 0.074 0.000 2.829 108 Y CB -1.997 36.503 38.460 0.067 0.000 1.073 108 Y HN 2.590 nan 8.280 nan 0.000 0.590 109 S N -2.754 113.077 115.700 0.219 0.000 2.693 109 S HA -0.120 4.350 4.470 0.000 0.000 0.178 109 S C -0.431 174.257 174.600 0.146 0.000 0.664 109 S CA 0.325 58.602 58.200 0.128 0.000 1.238 109 S CB -0.949 62.310 63.200 0.098 0.000 0.833 109 S HN 0.812 nan 8.310 nan 0.000 0.431 110 H N 4.340 123.463 119.070 0.088 0.000 2.691 110 H HA 0.505 5.061 4.556 0.000 0.000 0.281 110 H C -1.718 173.642 175.328 0.054 0.000 1.121 110 H CA -1.978 54.105 56.048 0.059 0.000 1.254 110 H CB 1.151 30.948 29.762 0.059 0.000 1.390 110 H HN 0.321 nan 8.280 nan 0.000 0.491 111 P HA -0.138 nan 4.420 nan 0.000 0.217 111 P C -0.634 176.640 177.300 -0.044 0.000 1.215 111 P CA 0.102 63.215 63.100 0.022 0.000 0.793 111 P CB 0.641 32.353 31.700 0.021 0.000 0.606 112 V N -2.829 117.042 119.914 -0.071 0.000 2.848 112 V HA 0.137 4.257 4.120 0.000 0.000 0.252 112 V C -0.873 175.176 176.094 -0.075 0.000 1.760 112 V CA -0.917 61.316 62.300 -0.112 0.000 0.901 112 V CB 1.799 33.571 31.823 -0.085 0.000 1.324 112 V HN 0.465 nan 8.190 nan 0.000 0.464 113 E N 4.254 124.406 120.200 -0.079 0.000 2.134 113 E HA 0.548 4.898 4.350 0.000 0.000 0.278 113 E C -1.553 175.020 176.600 -0.044 0.000 0.959 113 E CA -0.508 55.863 56.400 -0.049 0.000 0.783 113 E CB 1.354 31.031 29.700 -0.038 0.000 1.095 113 E HN 0.513 nan 8.360 nan 0.000 0.399 114 I N 3.952 124.501 120.570 -0.035 0.000 2.433 114 I HA 0.243 4.413 4.170 0.000 0.000 0.292 114 I C 0.273 176.376 176.117 -0.022 0.000 1.001 114 I CA -0.774 60.508 61.300 -0.031 0.000 1.119 114 I CB 1.591 39.572 38.000 -0.033 0.000 1.289 114 I HN 0.512 nan 8.210 nan 0.000 0.438 115 E N 9.142 129.331 120.200 -0.019 0.000 2.171 115 E HA 0.454 4.804 4.350 0.000 0.000 0.271 115 E C -2.767 173.826 176.600 -0.012 0.000 0.916 115 E CA -1.884 54.507 56.400 -0.014 0.000 0.774 115 E CB 2.411 32.103 29.700 -0.012 0.000 1.128 115 E HN 0.203 nan 8.360 nan 0.000 0.403 116 P HA 0.141 nan 4.420 nan 0.000 0.241 116 P C 0.132 177.430 177.300 -0.004 0.000 1.780 116 P CA -0.299 62.797 63.100 -0.005 0.000 1.111 116 P CB 0.221 31.919 31.700 -0.002 0.000 1.852 117 E N 2.818 123.014 120.200 -0.005 0.000 2.537 117 E HA -0.166 4.184 4.350 0.000 0.000 0.269 117 E C -0.037 176.562 176.600 -0.001 0.000 1.038 117 E CA 0.247 56.644 56.400 -0.004 0.000 0.977 117 E CB 0.509 30.205 29.700 -0.006 0.000 0.973 117 E HN 0.463 nan 8.360 nan 0.000 0.456 118 E N 1.526 121.725 120.200 -0.000 0.000 3.495 118 E HA -0.240 4.110 4.350 0.000 0.000 0.272 118 E C 0.616 177.218 176.600 0.004 0.000 0.845 118 E CA 1.125 57.526 56.400 0.003 0.000 0.974 118 E CB -0.439 29.262 29.700 0.002 0.000 0.919 118 E HN 0.754 nan 8.360 nan 0.000 0.556 119 G N 3.604 112.409 108.800 0.008 0.000 3.349 119 G HA2 -0.267 3.693 3.960 0.000 0.000 0.202 119 G HA3 -0.267 3.693 3.960 0.000 0.000 0.202 119 G C 0.209 175.118 174.900 0.015 0.000 1.588 119 G CA -0.114 44.993 45.100 0.012 0.000 1.198 119 G HN 0.632 nan 8.290 nan 0.000 0.588 120 L N 1.354 122.583 121.223 0.009 0.000 2.452 120 L HA 0.748 5.088 4.340 0.000 0.000 0.267 120 L C -0.145 176.731 176.870 0.010 0.000 1.188 120 L CA -0.320 54.526 54.840 0.010 0.000 0.821 120 L CB 0.830 42.891 42.059 0.002 0.000 1.102 120 L HN 0.511 nan 8.230 nan 0.000 0.470 121 E N 3.036 123.244 120.200 0.012 0.000 2.415 121 E HA 0.472 4.822 4.350 0.000 0.000 0.302 121 E C -1.131 175.476 176.600 0.011 0.000 0.907 121 E CA -0.446 55.960 56.400 0.010 0.000 0.798 121 E CB 1.124 30.832 29.700 0.013 0.000 1.315 121 E HN 0.601 nan 8.360 nan 0.000 0.396 122 I N 1.243 121.816 120.570 0.005 0.000 2.797 122 I HA 0.446 4.616 4.170 0.000 0.000 0.310 122 I C -0.156 175.963 176.117 0.004 0.000 0.990 122 I CA -0.839 60.463 61.300 0.003 0.000 1.228 122 I CB 0.871 38.869 38.000 -0.004 0.000 1.406 122 I HN 0.347 nan 8.210 nan 0.000 0.534 123 E N 1.801 122.002 120.200 0.003 0.000 2.308 123 E HA 0.288 4.638 4.350 0.000 0.000 0.275 123 E C -0.947 175.654 176.600 0.001 0.000 0.890 123 E CA -0.557 55.845 56.400 0.004 0.000 0.754 123 E CB 2.426 32.130 29.700 0.007 0.000 1.207 123 E HN 0.232 nan 8.360 nan 0.000 0.426 124 V N 4.666 124.581 119.914 0.001 0.000 2.812 124 V HA 0.205 4.325 4.120 0.000 0.000 0.344 124 V C -1.794 174.301 176.094 0.002 0.000 1.244 124 V CA -1.770 60.530 62.300 -0.000 0.000 1.447 124 V CB 0.238 32.060 31.823 -0.001 0.000 1.534 124 V HN 0.539 nan 8.190 nan 0.000 0.590 125 P HA -0.165 nan 4.420 nan 0.000 0.222 125 P C 0.277 177.579 177.300 0.004 0.000 1.154 125 P CA 2.079 65.181 63.100 0.004 0.000 0.874 125 P CB -0.008 31.695 31.700 0.005 0.000 0.787 126 S N -3.729 111.973 115.700 0.003 0.000 2.428 126 S HA 0.311 4.781 4.470 0.000 0.000 0.269 126 S C 0.715 175.317 174.600 0.003 0.000 1.026 126 S CA -0.100 58.102 58.200 0.003 0.000 1.019 126 S CB 0.835 64.038 63.200 0.004 0.000 1.191 126 S HN 0.130 nan 8.310 nan 0.000 0.429 127 Q N 2.562 122.364 119.800 0.003 0.000 2.410 127 Q HA -0.369 3.971 4.340 0.000 0.000 0.227 127 Q C 1.593 177.596 176.000 0.005 0.000 1.099 127 Q CA 3.467 59.272 55.803 0.003 0.000 0.988 127 Q CB -2.001 26.740 28.738 0.004 0.000 1.051 127 Q HN 1.020 nan 8.270 nan 0.000 0.518 128 T N 0.555 115.113 114.554 0.008 0.000 2.544 128 T HA -0.238 4.112 4.350 0.000 0.000 0.264 128 T C 0.591 175.296 174.700 0.009 0.000 1.096 128 T CA 2.405 64.512 62.100 0.011 0.000 1.181 128 T CB -0.365 68.510 68.868 0.011 0.000 0.864 128 T HN 0.722 nan 8.240 nan 0.000 0.415 129 K N -0.064 120.340 120.400 0.007 0.000 2.087 129 K HA 0.611 4.931 4.320 0.000 0.000 0.255 129 K C -0.998 175.602 176.600 0.001 0.000 0.988 129 K CA -0.896 55.394 56.287 0.004 0.000 0.915 129 K CB 1.184 33.688 32.500 0.007 0.000 1.043 129 K HN 0.286 nan 8.250 nan 0.000 0.457 130 I N -0.084 120.484 120.570 -0.003 0.000 3.395 130 I HA 0.531 4.701 4.170 0.000 0.000 0.318 130 I C -0.895 175.221 176.117 -0.002 0.000 1.262 130 I CA -0.932 60.366 61.300 -0.003 0.000 0.910 130 I CB 1.732 39.726 38.000 -0.009 0.000 1.329 130 I HN 0.944 nan 8.210 nan 0.000 0.485 131 I N -1.970 118.600 120.570 0.000 0.000 2.600 131 I HA 0.502 4.672 4.170 0.000 0.000 0.309 131 I C -1.769 174.355 176.117 0.011 0.000 1.966 131 I CA -0.977 60.327 61.300 0.007 0.000 0.925 131 I CB 1.550 39.560 38.000 0.017 0.000 1.481 131 I HN 0.181 nan 8.210 nan 0.000 0.652 132 V N 1.375 121.301 119.914 0.020 0.000 2.715 132 V HA 0.544 4.664 4.120 0.000 0.000 0.310 132 V C -0.360 175.759 176.094 0.042 0.000 1.054 132 V CA -0.658 61.657 62.300 0.024 0.000 0.928 132 V CB 2.075 33.910 31.823 0.019 0.000 1.007 132 V HN 0.630 nan 8.190 nan 0.000 0.437 133 K N 2.607 123.031 120.400 0.041 0.000 2.575 133 K HA 0.562 4.882 4.320 0.000 0.000 0.236 133 K C 0.243 176.878 176.600 0.059 0.000 0.976 133 K CA -0.259 56.062 56.287 0.056 0.000 0.985 133 K CB 1.809 34.333 32.500 0.041 0.000 1.198 133 K HN 0.908 nan 8.250 nan 0.000 0.464 134 G N 0.355 109.203 108.800 0.081 0.000 2.773 134 G HA2 0.498 4.458 3.960 0.000 0.000 0.186 134 G HA3 0.498 4.458 3.960 0.000 0.000 0.186 134 G C 0.211 175.173 174.900 0.105 0.000 1.411 134 G CA -0.113 45.030 45.100 0.072 0.000 1.054 134 G HN 0.469 nan 8.290 nan 0.000 0.579 135 A N -1.331 121.550 122.820 0.103 0.000 2.498 135 A HA 0.472 4.792 4.320 0.000 0.000 0.238 135 A C -0.243 177.451 177.584 0.183 0.000 1.225 135 A CA 0.186 52.303 52.037 0.133 0.000 0.978 135 A CB 0.646 19.695 19.000 0.081 0.000 1.142 135 A HN 0.360 nan 8.150 nan 0.000 0.552 136 D N 0.144 120.606 120.400 0.103 0.000 2.346 136 D HA 0.327 4.967 4.640 0.000 0.000 0.255 136 D C 0.690 176.809 176.300 -0.301 0.000 1.276 136 D CA -0.505 53.486 54.000 -0.015 0.000 0.941 136 D CB 1.470 42.258 40.800 -0.021 0.000 1.199 136 D HN 0.087 nan 8.370 nan 0.000 0.537 137 K N 0.986 120.762 120.400 -1.039 0.000 2.159 137 K HA -0.421 3.899 4.320 0.000 0.000 0.217 137 K C 1.597 177.877 176.600 -0.533 0.000 1.048 137 K CA 1.771 57.191 56.287 -1.444 0.000 0.941 137 K CB -0.734 30.308 32.500 -2.430 0.000 0.738 137 K HN 0.511 nan 8.250 nan 0.000 0.469 138 Q N 1.064 120.641 119.800 -0.373 0.000 1.703 138 Q HA -0.219 4.121 4.340 0.000 0.000 0.380 138 Q C 1.969 177.886 176.000 -0.140 0.000 1.022 138 Q CA 2.439 58.129 55.803 -0.188 0.000 0.888 138 Q CB -0.186 28.474 28.738 -0.129 0.000 0.960 138 Q HN 0.479 nan 8.270 nan 0.000 0.404 139 R N -0.393 120.045 120.500 -0.103 0.000 2.407 139 R HA -0.170 4.170 4.340 0.000 0.000 0.241 139 R C 1.988 178.255 176.300 -0.056 0.000 1.180 139 R CA 1.055 57.117 56.100 -0.065 0.000 1.048 139 R CB -0.402 29.871 30.300 -0.044 0.000 0.847 139 R HN 0.198 nan 8.270 nan 0.000 0.488 140 V N -0.274 119.589 119.914 -0.084 0.000 2.465 140 V HA 0.015 4.135 4.120 0.000 0.000 0.230 140 V C 2.475 178.547 176.094 -0.037 0.000 1.084 140 V CA 1.640 63.910 62.300 -0.050 0.000 1.092 140 V CB -1.134 30.660 31.823 -0.048 0.000 0.730 140 V HN 0.439 nan 8.190 nan 0.000 0.491 141 G N -0.204 108.562 108.800 -0.057 0.000 2.740 141 G HA2 -0.389 3.571 3.960 0.000 0.000 0.224 141 G HA3 -0.389 3.571 3.960 0.000 0.000 0.224 141 G C 1.264 176.168 174.900 0.007 0.000 1.156 141 G CA 1.904 46.995 45.100 -0.015 0.000 0.766 141 G HN 0.555 nan 8.290 nan 0.000 0.623 142 E N 0.101 120.291 120.200 -0.015 0.000 1.983 142 E HA -0.168 4.182 4.350 0.000 0.000 0.208 142 E C 2.625 179.227 176.600 0.004 0.000 1.006 142 E CA 1.369 57.767 56.400 -0.004 0.000 0.872 142 E CB -0.654 29.034 29.700 -0.021 0.000 0.806 142 E HN 0.458 nan 8.360 nan 0.000 0.510 143 L N -0.466 120.752 121.223 -0.008 0.000 2.054 143 L HA -0.313 4.027 4.340 0.000 0.000 0.220 143 L C 2.326 179.192 176.870 -0.006 0.000 1.081 143 L CA 2.217 57.052 54.840 -0.009 0.000 0.780 143 L CB -1.048 41.004 42.059 -0.012 0.000 0.893 143 L HN 0.223 nan 8.230 nan 0.000 0.438 144 A N 0.772 123.591 122.820 -0.000 0.000 1.894 144 A HA -0.307 4.013 4.320 0.000 0.000 0.220 144 A C 2.561 180.140 177.584 -0.008 0.000 1.237 144 A CA 3.480 55.518 52.037 0.003 0.000 0.660 144 A CB -1.360 17.653 19.000 0.022 0.000 0.835 144 A HN 0.780 nan 8.150 nan 0.000 0.461 145 A N -0.594 122.240 122.820 0.024 0.000 1.840 145 A HA -0.179 4.141 4.320 0.000 0.000 0.214 145 A C 1.904 179.480 177.584 -0.014 0.000 1.198 145 A CA 1.653 53.703 52.037 0.023 0.000 0.608 145 A CB -0.806 18.303 19.000 0.183 0.000 0.839 145 A HN 0.618 nan 8.150 nan 0.000 0.443 146 N N -0.433 118.271 118.700 0.007 0.000 2.655 146 N HA -0.207 4.533 4.740 0.000 0.000 0.204 146 N C 1.035 176.529 175.510 -0.026 0.000 1.089 146 N CA 1.777 54.825 53.050 -0.005 0.000 0.946 146 N CB -0.316 38.168 38.487 -0.006 0.000 0.956 146 N HN 0.487 nan 8.380 nan 0.000 0.454 147 I N -0.398 120.145 120.570 -0.045 0.000 4.197 147 I HA 0.142 4.312 4.170 0.000 0.000 0.307 147 I C 1.918 177.976 176.117 -0.098 0.000 1.236 147 I CA 0.192 61.456 61.300 -0.060 0.000 1.321 147 I CB -0.136 37.832 38.000 -0.054 0.000 1.309 147 I HN -0.142 nan 8.210 nan 0.000 0.450 148 R N 0.969 121.384 120.500 -0.141 0.000 2.154 148 R HA -0.191 4.149 4.340 0.000 0.000 0.248 148 R C 1.994 178.155 176.300 -0.231 0.000 1.155 148 R CA 1.724 57.672 56.100 -0.253 0.000 0.979 148 R CB -0.557 29.461 30.300 -0.471 0.000 0.869 148 R HN 0.528 nan 8.270 nan 0.000 0.452 149 A N 0.389 123.122 122.820 -0.144 0.000 1.864 149 A HA -0.008 4.312 4.320 0.000 0.000 0.213 149 A C 2.139 179.690 177.584 -0.054 0.000 1.266 149 A CA 0.680 52.674 52.037 -0.071 0.000 0.612 149 A CB -0.646 18.349 19.000 -0.008 0.000 0.940 149 A HN 0.044 nan 8.150 nan 0.000 0.463 150 V N 0.335 120.223 119.914 -0.043 0.000 2.404 150 V HA -0.336 3.784 4.120 0.000 0.000 0.264 150 V C 0.848 176.922 176.094 -0.034 0.000 1.214 150 V CA 2.455 64.734 62.300 -0.036 0.000 1.106 150 V CB -1.012 30.786 31.823 -0.043 0.000 0.891 150 V HN 0.628 nan 8.190 nan 0.000 0.455 151 R N -0.262 120.203 120.500 -0.058 0.000 2.415 151 R HA 0.323 4.663 4.340 0.000 0.000 0.292 151 R C -2.787 173.471 176.300 -0.071 0.000 1.295 151 R CA -2.022 54.032 56.100 -0.077 0.000 1.137 151 R CB 0.928 31.136 30.300 -0.153 0.000 1.135 151 R HN 0.191 nan 8.270 nan 0.000 0.560 152 P HA -0.139 nan 4.420 nan 0.000 0.255 152 P C -1.743 175.586 177.300 0.048 0.000 1.132 152 P CA -0.131 62.991 63.100 0.036 0.000 0.766 152 P CB 0.313 32.065 31.700 0.088 0.000 0.715 153 P HA -0.030 nan 4.420 nan 0.000 0.251 153 P C -0.313 177.045 177.300 0.097 0.000 1.223 153 P CA 0.240 63.371 63.100 0.052 0.000 0.796 153 P CB -0.011 31.702 31.700 0.022 0.000 1.068 154 E N 2.060 122.332 120.200 0.121 0.000 0.706 154 E HA -0.166 4.184 4.350 0.000 0.000 0.354 154 E C -1.669 175.004 176.600 0.121 0.000 0.731 154 E CA -0.194 56.307 56.400 0.169 0.000 1.332 154 E CB -0.722 29.187 29.700 0.349 0.000 0.404 154 E HN 0.417 nan 8.360 nan 0.000 0.359 155 P HA -0.005 nan 4.420 nan 0.000 0.243 155 P C -0.126 177.154 177.300 -0.033 0.000 1.672 155 P CA 0.045 63.137 63.100 -0.013 0.000 1.000 155 P CB 0.004 31.678 31.700 -0.044 0.000 1.562 156 Y N 2.069 122.393 120.300 0.041 0.000 2.256 156 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 156 Y C 1.724 177.640 175.900 0.027 0.000 1.155 156 Y CA 1.781 59.900 58.100 0.033 0.000 1.203 156 Y CB -0.185 38.295 38.460 0.034 0.000 0.980 156 Y HN 0.149 nan 8.280 nan 0.000 0.530 157 K N -2.417 118.086 120.400 0.172 0.000 2.598 157 K HA 0.399 4.719 4.320 0.000 0.000 0.185 157 K C -0.042 176.602 176.600 0.074 0.000 1.458 157 K CA 0.342 56.690 56.287 0.102 0.000 1.079 157 K CB 0.340 32.895 32.500 0.091 0.000 1.253 157 K HN 0.048 nan 8.250 nan 0.000 0.592 158 G N 0.956 109.807 108.800 0.084 0.000 2.992 158 G HA2 0.153 4.113 3.960 0.000 0.000 0.677 158 G HA3 0.153 4.113 3.960 0.000 0.000 0.677 158 G C -1.244 173.698 174.900 0.070 0.000 1.191 158 G CA -0.364 44.775 45.100 0.066 0.000 1.178 158 G HN 0.385 nan 8.290 nan 0.000 0.506 159 K N 0.630 121.085 120.400 0.093 0.000 2.891 159 K HA 0.590 4.910 4.320 0.000 0.000 0.315 159 K C 0.044 176.752 176.600 0.180 0.000 1.197 159 K CA 0.381 56.737 56.287 0.115 0.000 0.974 159 K CB 0.740 33.290 32.500 0.082 0.000 1.351 159 K HN 2.538 nan 8.250 nan 0.000 0.404 160 G N 2.133 111.050 108.800 0.195 0.000 2.354 160 G HA2 0.114 4.074 3.960 0.000 0.000 0.582 160 G HA3 0.114 4.074 3.960 0.000 0.000 0.582 160 G C -0.877 174.048 174.900 0.043 0.000 1.316 160 G CA -0.599 44.596 45.100 0.159 0.000 0.995 160 G HN 1.026 nan 8.290 nan 0.000 0.573 161 I N -1.424 119.124 120.570 -0.037 0.000 2.598 161 I HA 0.705 4.875 4.170 0.000 0.000 0.284 161 I C 0.235 176.271 176.117 -0.135 0.000 1.140 161 I CA -0.046 61.197 61.300 -0.095 0.000 1.420 161 I CB 0.359 38.273 38.000 -0.143 0.000 1.387 161 I HN 0.596 nan 8.210 nan 0.000 0.553 162 R N 4.533 124.949 120.500 -0.140 0.000 2.604 162 R HA 0.416 4.756 4.340 0.000 0.000 0.281 162 R C -1.537 174.687 176.300 -0.127 0.000 1.020 162 R CA -0.821 55.198 56.100 -0.135 0.000 0.899 162 R CB 1.774 32.081 30.300 0.011 0.000 1.205 162 R HN 0.538 nan 8.270 nan 0.000 0.450 163 Y N 1.426 121.732 120.300 0.009 0.000 2.729 163 Y HA -0.029 4.521 4.550 0.000 0.000 0.331 163 Y C 0.616 176.523 175.900 0.011 0.000 1.208 163 Y CA -0.161 57.944 58.100 0.008 0.000 1.521 163 Y CB 0.024 38.487 38.460 0.005 0.000 1.233 163 Y HN 0.299 nan 8.280 nan 0.000 0.539 164 E N 2.461 122.738 120.200 0.127 0.000 2.820 164 E HA 0.178 4.528 4.350 0.000 0.000 0.251 164 E C 0.758 177.408 176.600 0.084 0.000 0.944 164 E CA 1.131 57.581 56.400 0.082 0.000 0.955 164 E CB -0.222 29.515 29.700 0.061 0.000 0.904 164 E HN 0.830 nan 8.360 nan 0.000 0.513 165 G N 2.949 111.788 108.800 0.065 0.000 2.742 165 G HA2 -0.166 3.794 3.960 0.000 0.000 0.257 165 G HA3 -0.166 3.794 3.960 0.000 0.000 0.257 165 G C 0.224 175.159 174.900 0.058 0.000 1.143 165 G CA -0.136 44.996 45.100 0.053 0.000 1.064 165 G HN 0.335 nan 8.290 nan 0.000 0.529 166 E N -0.432 119.805 120.200 0.061 0.000 3.700 166 E HA 0.816 5.166 4.350 0.000 0.000 0.357 166 E C 1.728 178.353 176.600 0.041 0.000 0.577 166 E CA 0.853 57.291 56.400 0.063 0.000 1.888 166 E CB 0.104 29.854 29.700 0.083 0.000 2.230 166 E HN 1.116 nan 8.360 nan 0.000 0.479 167 L N -3.358 117.889 121.223 0.039 0.000 2.382 167 L HA 0.314 4.654 4.340 0.000 0.000 0.313 167 L C 0.075 176.962 176.870 0.028 0.000 0.638 167 L CA -0.677 54.180 54.840 0.028 0.000 1.170 167 L CB -0.040 42.031 42.059 0.020 0.000 1.705 167 L HN 0.127 nan 8.230 nan 0.000 0.334 168 V N -1.815 118.112 119.914 0.021 0.000 7.022 168 V HA 0.757 4.877 4.120 0.000 0.000 0.242 168 V C -0.193 175.909 176.094 0.014 0.000 1.627 168 V CA -0.223 62.090 62.300 0.022 0.000 0.737 168 V CB 1.315 33.151 31.823 0.021 0.000 1.827 168 V HN 0.853 nan 8.190 nan 0.000 0.336 169 R N -1.237 119.271 120.500 0.013 0.000 4.513 169 R HA 0.375 4.715 4.340 0.000 0.000 0.250 169 R C -1.921 174.388 176.300 0.015 0.000 0.900 169 R CA -0.332 55.772 56.100 0.006 0.000 0.654 169 R CB -0.402 29.895 30.300 -0.006 0.000 2.010 169 R HN 0.387 nan 8.270 nan 0.000 0.380 170 L N 0.000 121.236 121.223 0.021 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.858 54.840 0.030 0.000 0.813 170 L CB 0.000 42.071 42.059 0.021 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502