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 3gqf_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.059 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N 0.984 115.577 114.554 0.065 0.000 2.909 2 T HA 0.585 4.935 4.350 -0.000 0.000 0.289 2 T C -0.082 174.677 174.700 0.098 0.000 1.005 2 T CA -0.118 62.022 62.100 0.066 0.000 1.084 2 T CB 1.297 70.195 68.868 0.050 0.000 0.975 2 T HN 0.513 nan 8.240 nan 0.000 0.509 3 K N 0.676 121.131 120.400 0.091 0.000 2.422 3 K HA 0.764 5.084 4.320 -0.000 0.000 0.251 3 K C -0.802 175.849 176.600 0.086 0.000 0.933 3 K CA -0.855 55.504 56.287 0.121 0.000 0.798 3 K CB 2.512 35.085 32.500 0.122 0.000 1.238 3 K HN 0.724 nan 8.250 nan 0.000 0.428 4 A N 1.310 124.204 122.820 0.123 0.000 2.530 4 A HA 0.891 5.211 4.320 -0.000 0.000 0.288 4 A C -1.578 176.113 177.584 0.179 0.000 1.172 4 A CA -0.779 51.309 52.037 0.085 0.000 0.733 4 A CB 2.036 21.003 19.000 -0.056 0.000 1.320 4 A HN 0.415 nan 8.150 nan 0.000 0.419 5 V N -1.151 118.851 119.914 0.145 0.000 3.048 5 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 5 V C -1.614 174.557 176.094 0.128 0.000 1.214 5 V CA -0.262 62.109 62.300 0.118 0.000 0.984 5 V CB 1.681 33.507 31.823 0.005 0.000 1.054 5 V HN 1.733 nan 8.190 nan 0.000 0.430 6 C N 5.677 125.055 119.300 0.130 0.000 2.551 6 C HA 0.773 5.233 4.460 -0.000 0.000 0.332 6 C C -0.819 174.193 174.990 0.037 0.000 1.139 6 C CA -0.330 58.748 59.018 0.100 0.000 1.328 6 C CB 0.920 28.780 27.740 0.200 0.000 1.903 6 C HN 0.834 nan 8.230 nan 0.000 0.459 7 V N 7.144 127.067 119.914 0.016 0.000 2.364 7 V HA 0.354 4.474 4.120 -0.000 0.000 0.272 7 V C -0.193 175.905 176.094 0.007 0.000 1.036 7 V CA -0.387 61.914 62.300 0.002 0.000 0.880 7 V CB 1.029 32.849 31.823 -0.006 0.000 0.991 7 V HN 0.657 nan 8.190 nan 0.000 0.460 8 L N 6.665 127.894 121.223 0.011 0.000 2.281 8 L HA 0.539 4.879 4.340 -0.000 0.000 0.285 8 L C 0.178 177.047 176.870 -0.002 0.000 1.074 8 L CA 0.225 55.072 54.840 0.012 0.000 0.817 8 L CB 0.611 42.690 42.059 0.033 0.000 1.168 8 L HN 0.630 nan 8.230 nan 0.000 0.434 9 K N 1.389 121.785 120.400 -0.007 0.000 2.532 9 K HA 0.847 5.167 4.320 -0.000 0.000 0.265 9 K C -0.384 176.206 176.600 -0.016 0.000 0.948 9 K CA -0.805 55.475 56.287 -0.012 0.000 0.842 9 K CB 2.748 35.242 32.500 -0.011 0.000 1.392 9 K HN 0.709 nan 8.250 nan 0.000 0.436 10 G N -0.130 108.659 108.800 -0.017 0.000 2.815 10 G HA2 0.138 4.098 3.960 -0.000 0.000 0.305 10 G HA3 0.138 4.098 3.960 -0.000 0.000 0.305 10 G C -0.705 174.186 174.900 -0.015 0.000 1.277 10 G CA -0.428 44.660 45.100 -0.019 0.000 0.795 10 G HN 0.501 nan 8.290 nan 0.000 0.528 11 D N -0.261 120.130 120.400 -0.014 0.000 2.347 11 D HA 0.162 4.802 4.640 -0.000 0.000 0.215 11 D C 1.386 177.680 176.300 -0.009 0.000 0.976 11 D CA 1.115 55.109 54.000 -0.010 0.000 0.884 11 D CB 0.494 41.289 40.800 -0.008 0.000 0.915 11 D HN 0.446 nan 8.370 nan 0.000 0.526 12 G N 0.563 109.357 108.800 -0.011 0.000 3.119 12 G HA2 0.344 4.304 3.960 -0.000 0.000 0.206 12 G HA3 0.344 4.304 3.960 -0.000 0.000 0.206 12 G C -1.768 173.124 174.900 -0.012 0.000 1.313 12 G CA -0.568 44.526 45.100 -0.009 0.000 1.010 12 G HN -0.117 nan 8.290 nan 0.000 0.578 13 P HA 0.137 nan 4.420 nan 0.000 0.245 13 P C 0.189 177.475 177.300 -0.023 0.000 1.206 13 P CA 0.009 63.099 63.100 -0.015 0.000 0.781 13 P CB 0.234 31.927 31.700 -0.012 0.000 0.994 14 V N 2.757 122.654 119.914 -0.029 0.000 2.479 14 V HA 0.108 4.228 4.120 -0.000 0.000 0.281 14 V C 0.501 176.577 176.094 -0.030 0.000 1.031 14 V CA 0.287 62.563 62.300 -0.041 0.000 1.038 14 V CB -0.146 31.644 31.823 -0.055 0.000 0.981 14 V HN 0.303 nan 8.190 nan 0.000 0.478 15 Q N 3.869 123.652 119.800 -0.030 0.000 2.377 15 Q HA 0.855 5.195 4.340 -0.000 0.000 0.279 15 Q C -0.538 175.449 176.000 -0.022 0.000 1.049 15 Q CA -0.909 54.881 55.803 -0.021 0.000 0.825 15 Q CB 2.740 31.467 28.738 -0.019 0.000 1.401 15 Q HN 0.755 nan 8.270 nan 0.000 0.404 16 G N 1.020 109.810 108.800 -0.016 0.000 2.576 16 G HA2 0.618 4.578 3.960 -0.000 0.000 0.290 16 G HA3 0.618 4.578 3.960 -0.000 0.000 0.290 16 G C -1.715 173.171 174.900 -0.024 0.000 1.442 16 G CA -0.849 44.238 45.100 -0.021 0.000 0.792 16 G HN 0.564 nan 8.290 nan 0.000 0.491 17 I N 1.072 121.613 120.570 -0.048 0.000 2.447 17 I HA 0.406 4.575 4.170 -0.000 0.000 0.287 17 I C -0.845 175.189 176.117 -0.140 0.000 1.023 17 I CA -0.792 60.464 61.300 -0.074 0.000 1.083 17 I CB 1.983 39.936 38.000 -0.079 0.000 1.245 17 I HN 0.137 nan 8.210 nan 0.000 0.434 18 I N 5.302 125.780 120.570 -0.153 0.000 2.406 18 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 18 I C -0.471 175.352 176.117 -0.490 0.000 0.999 18 I CA -0.662 60.453 61.300 -0.308 0.000 1.124 18 I CB 1.566 39.466 38.000 -0.167 0.000 1.289 18 I HN 0.568 nan 8.210 nan 0.000 0.441 19 N N 5.872 124.050 118.700 -0.871 0.000 2.456 19 N HA 0.663 5.403 4.740 -0.000 0.000 0.296 19 N C -1.260 173.652 175.510 -0.997 0.000 1.102 19 N CA -0.309 52.136 53.050 -1.008 0.000 0.924 19 N CB 1.403 38.833 38.487 -1.763 0.000 1.186 19 N HN 0.232 nan 8.380 nan 0.000 0.492 20 F N 0.011 119.785 119.950 -0.292 0.000 2.540 20 F HA 0.460 4.987 4.527 -0.000 0.000 0.317 20 F C 0.134 176.026 175.800 0.153 0.000 1.104 20 F CA -0.764 57.240 58.000 0.007 0.000 0.913 20 F CB 1.950 40.959 39.000 0.014 0.000 1.170 20 F HN 0.355 nan 8.300 nan 0.000 0.450 21 E N 2.226 122.714 120.200 0.480 0.000 2.290 21 E HA 0.306 4.656 4.350 -0.000 0.000 0.274 21 E C -1.784 174.968 176.600 0.253 0.000 0.889 21 E CA -0.711 55.909 56.400 0.368 0.000 0.760 21 E CB 2.013 31.970 29.700 0.429 0.000 1.206 21 E HN 0.732 nan 8.360 nan 0.000 0.419 22 Q N 4.153 124.059 119.800 0.178 0.000 2.320 22 Q HA 0.274 4.614 4.340 -0.000 0.000 0.268 22 Q C -0.169 175.886 176.000 0.092 0.000 1.023 22 Q CA -0.351 55.528 55.803 0.127 0.000 0.744 22 Q CB 1.195 30.001 28.738 0.112 0.000 1.246 22 Q HN 0.533 nan 8.270 nan 0.000 0.462 23 K N 1.385 121.829 120.400 0.073 0.000 2.103 23 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 23 K C -0.019 176.606 176.600 0.042 0.000 1.052 23 K CA 0.899 57.218 56.287 0.052 0.000 0.945 23 K CB 0.440 32.962 32.500 0.037 0.000 0.722 23 K HN 0.498 nan 8.250 nan 0.000 0.443 24 E N 0.325 120.550 120.200 0.041 0.000 2.312 24 E HA 0.229 4.579 4.350 -0.000 0.000 0.267 24 E C -0.916 175.705 176.600 0.034 0.000 0.894 24 E CA -0.491 55.928 56.400 0.032 0.000 0.773 24 E CB 2.008 31.724 29.700 0.026 0.000 1.241 24 E HN -0.132 nan 8.360 nan 0.000 0.432 25 S N 1.262 116.977 115.700 0.026 0.000 2.552 25 S HA -0.019 4.451 4.470 -0.000 0.000 0.289 25 S C 0.553 175.166 174.600 0.020 0.000 1.304 25 S CA 0.189 58.403 58.200 0.023 0.000 1.063 25 S CB -0.253 62.955 63.200 0.015 0.000 0.848 25 S HN 0.660 nan 8.310 nan 0.000 0.499 26 N N -0.430 118.283 118.700 0.022 0.000 2.732 26 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 26 N C 0.398 175.927 175.510 0.031 0.000 1.097 26 N CA 0.700 53.761 53.050 0.019 0.000 0.812 26 N CB -1.299 37.187 38.487 -0.001 0.000 1.148 26 N HN 0.734 nan 8.380 nan 0.000 0.572 27 G N 0.489 109.313 108.800 0.040 0.000 2.580 27 G HA2 0.473 4.433 3.960 -0.000 0.000 0.278 27 G HA3 0.473 4.433 3.960 -0.000 0.000 0.278 27 G C -2.281 172.657 174.900 0.062 0.000 1.212 27 G CA -0.910 44.217 45.100 0.045 0.000 0.939 27 G HN -0.039 nan 8.290 nan 0.000 0.513 28 P HA 0.098 nan 4.420 nan 0.000 0.265 28 P C -0.307 177.056 177.300 0.104 0.000 1.193 28 P CA -0.064 63.082 63.100 0.078 0.000 0.765 28 P CB 0.963 32.699 31.700 0.061 0.000 0.823 29 V N 4.181 124.177 119.914 0.136 0.000 2.407 29 V HA 0.228 4.348 4.120 -0.000 0.000 0.278 29 V C 0.808 177.025 176.094 0.205 0.000 1.037 29 V CA -0.475 61.940 62.300 0.191 0.000 0.900 29 V CB 0.850 32.814 31.823 0.235 0.000 0.983 29 V HN 0.491 nan 8.190 nan 0.000 0.459 30 K N 4.395 124.933 120.400 0.231 0.000 2.248 30 K HA 0.590 4.910 4.320 -0.000 0.000 0.281 30 K C -0.897 175.929 176.600 0.376 0.000 1.054 30 K CA -0.411 56.023 56.287 0.245 0.000 0.903 30 K CB 1.583 34.174 32.500 0.151 0.000 1.077 30 K HN 0.577 nan 8.250 nan 0.000 0.474 31 V N 6.423 126.501 119.914 0.272 0.000 2.409 31 V HA 0.764 4.883 4.120 -0.000 0.000 0.291 31 V C -1.793 174.403 176.094 0.171 0.000 1.020 31 V CA -0.351 61.990 62.300 0.068 0.000 0.848 31 V CB 0.214 31.951 31.823 -0.142 0.000 0.990 31 V HN 0.922 nan 8.190 nan 0.000 0.430 32 W N 5.013 126.189 121.300 -0.207 0.000 3.167 32 W HA 0.990 5.650 4.660 -0.000 0.000 0.324 32 W C -0.410 176.023 176.519 -0.144 0.000 1.230 32 W CA -0.178 57.079 57.345 -0.146 0.000 1.184 32 W CB 1.154 30.559 29.460 -0.091 0.000 1.414 32 W HN 1.110 nan 8.180 nan 0.000 0.551 33 G N 0.476 109.221 108.800 -0.092 0.000 2.336 33 G HA2 0.442 4.402 3.960 -0.000 0.000 0.286 33 G HA3 0.442 4.402 3.960 -0.000 0.000 0.286 33 G C -1.768 173.089 174.900 -0.072 0.000 1.269 33 G CA -0.309 44.686 45.100 -0.176 0.000 0.873 33 G HN 1.020 nan 8.290 nan 0.000 0.494 34 S N -0.859 114.794 115.700 -0.078 0.000 2.547 34 S HA 0.776 5.246 4.470 -0.000 0.000 0.281 34 S C -0.934 173.630 174.600 -0.061 0.000 1.118 34 S CA -0.688 57.478 58.200 -0.055 0.000 0.947 34 S CB 0.878 64.060 63.200 -0.029 0.000 1.053 34 S HN 0.673 nan 8.310 nan 0.000 0.482 35 I N 3.865 124.395 120.570 -0.066 0.000 2.465 35 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 35 I C -0.242 175.839 176.117 -0.060 0.000 1.014 35 I CA -0.744 60.520 61.300 -0.060 0.000 1.093 35 I CB 2.128 40.087 38.000 -0.068 0.000 1.267 35 I HN 0.456 nan 8.210 nan 0.000 0.431 36 K N 2.671 123.041 120.400 -0.051 0.000 2.295 36 K HA 0.700 5.020 4.320 -0.000 0.000 0.239 36 K C 0.624 177.192 176.600 -0.053 0.000 0.991 36 K CA -0.471 55.789 56.287 -0.045 0.000 0.845 36 K CB 1.810 34.292 32.500 -0.030 0.000 1.197 36 K HN 0.856 nan 8.250 nan 0.000 0.441 37 G N 0.297 109.071 108.800 -0.043 0.000 2.159 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 37 G C -0.334 174.531 174.900 -0.059 0.000 0.977 37 G CA -0.244 44.833 45.100 -0.040 0.000 0.652 37 G HN 0.220 nan 8.290 nan 0.000 0.531 38 L N 1.917 123.082 121.223 -0.096 0.000 2.418 38 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 38 L C 1.604 178.464 176.870 -0.018 0.000 1.143 38 L CA 0.103 54.839 54.840 -0.174 0.000 0.809 38 L CB 0.868 42.726 42.059 -0.335 0.000 1.124 38 L HN 0.437 nan 8.230 nan 0.000 0.456 39 T N -0.410 114.205 114.554 0.102 0.000 2.919 39 T HA 0.163 4.513 4.350 -0.000 0.000 0.302 39 T C 0.270 175.126 174.700 0.261 0.000 1.031 39 T CA -0.773 61.436 62.100 0.181 0.000 1.127 39 T CB 0.360 69.333 68.868 0.175 0.000 0.952 39 T HN 0.577 nan 8.240 nan 0.000 0.540 40 E N 1.191 121.468 120.200 0.129 0.000 2.529 40 E HA 0.361 4.711 4.350 -0.000 0.000 0.259 40 E C 0.819 177.465 176.600 0.077 0.000 0.966 40 E CA 1.032 57.489 56.400 0.095 0.000 0.937 40 E CB -0.514 29.215 29.700 0.048 0.000 0.923 40 E HN 1.117 nan 8.360 nan 0.000 0.468 41 G N 2.577 111.414 108.800 0.062 0.000 2.318 41 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.367 41 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.367 41 G C -1.048 173.821 174.900 -0.051 0.000 1.260 41 G CA -0.612 44.477 45.100 -0.018 0.000 1.055 41 G HN 0.533 nan 8.290 nan 0.000 0.484 42 L N 1.210 122.338 121.223 -0.158 0.000 2.350 42 L HA 0.609 4.949 4.340 -0.000 0.000 0.275 42 L C 0.027 176.693 176.870 -0.340 0.000 1.099 42 L CA -0.758 54.006 54.840 -0.125 0.000 0.808 42 L CB 1.266 43.287 42.059 -0.064 0.000 1.149 42 L HN 0.560 nan 8.230 nan 0.000 0.442 43 H N 1.581 120.685 119.070 0.057 0.000 2.840 43 H HA 0.202 4.758 4.556 -0.000 0.000 0.340 43 H C -0.025 175.394 175.328 0.151 0.000 1.004 43 H CA -0.691 55.419 56.048 0.102 0.000 1.288 43 H CB 1.981 31.801 29.762 0.095 0.000 1.607 43 H HN 0.773 nan 8.280 nan 0.000 0.522 44 G N 2.030 110.983 108.800 0.255 0.000 2.321 44 G HA2 0.140 4.100 3.960 -0.000 0.000 0.237 44 G HA3 0.140 4.100 3.960 -0.000 0.000 0.237 44 G C -0.857 174.269 174.900 0.376 0.000 1.282 44 G CA 0.253 45.491 45.100 0.229 0.000 0.886 44 G HN 0.410 nan 8.290 nan 0.000 0.528 45 F N 4.825 124.847 119.950 0.120 0.000 2.617 45 F HA 0.628 5.155 4.527 -0.000 0.000 0.325 45 F C -0.106 175.735 175.800 0.069 0.000 1.179 45 F CA -1.084 56.983 58.000 0.112 0.000 0.965 45 F CB 1.296 40.349 39.000 0.089 0.000 1.232 45 F HN 0.699 nan 8.300 nan 0.000 0.461 46 R N 4.291 124.619 120.500 -0.288 0.000 2.716 46 R HA 0.652 4.992 4.340 -0.000 0.000 0.271 46 R C -2.462 173.670 176.300 -0.280 0.000 1.028 46 R CA -0.818 55.117 56.100 -0.274 0.000 0.883 46 R CB 1.013 31.118 30.300 -0.325 0.000 1.250 46 R HN 0.315 nan 8.270 nan 0.000 0.465 47 V N 2.198 121.998 119.914 -0.191 0.000 2.370 47 V HA 0.326 4.446 4.120 -0.000 0.000 0.279 47 V C 0.324 176.373 176.094 -0.076 0.000 1.029 47 V CA -0.605 61.618 62.300 -0.129 0.000 0.870 47 V CB 1.282 33.056 31.823 -0.081 0.000 0.984 47 V HN 0.586 nan 8.190 nan 0.000 0.451 48 Q N 2.094 121.847 119.800 -0.079 0.000 2.221 48 Q HA 0.267 4.607 4.340 -0.000 0.000 0.242 48 Q C 1.100 177.010 176.000 -0.150 0.000 0.940 48 Q CA -0.428 55.349 55.803 -0.043 0.000 0.896 48 Q CB 1.764 30.505 28.738 0.004 0.000 1.226 48 Q HN 0.800 nan 8.270 nan 0.000 0.463 49 E N 1.237 121.287 120.200 -0.249 0.000 2.058 49 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 49 E C -0.515 175.685 176.600 -0.667 0.000 0.997 49 E CA 1.065 57.139 56.400 -0.543 0.000 0.801 49 E CB 0.241 29.396 29.700 -0.907 0.000 0.746 49 E HN 0.339 nan 8.360 nan 0.000 0.450 50 F N -0.798 119.118 119.950 -0.056 0.000 2.450 50 F HA 0.416 4.943 4.527 -0.000 0.000 0.332 50 F C 1.010 176.762 175.800 -0.081 0.000 1.093 50 F CA -0.747 57.211 58.000 -0.071 0.000 1.003 50 F CB 1.636 40.614 39.000 -0.037 0.000 1.151 50 F HN -0.143 nan 8.300 nan 0.000 0.474 51 G N 0.999 109.855 108.800 0.093 0.000 3.574 51 G HA2 0.055 4.015 3.960 -0.000 0.000 0.262 51 G HA3 0.055 4.015 3.960 -0.000 0.000 0.262 51 G C -0.665 174.257 174.900 0.037 0.000 1.231 51 G CA -0.140 44.972 45.100 0.020 0.000 1.608 51 G HN 0.512 nan 8.290 nan 0.000 0.628 52 D N 0.335 120.779 120.400 0.073 0.000 2.427 52 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 52 D C 0.196 176.512 176.300 0.027 0.000 1.076 52 D CA -0.443 53.579 54.000 0.037 0.000 0.849 52 D CB 0.350 41.167 40.800 0.029 0.000 1.052 52 D HN 0.247 nan 8.370 nan 0.000 0.515 53 N N 1.910 120.614 118.700 0.007 0.000 2.389 53 N HA -0.000 4.740 4.740 -0.000 0.000 0.260 53 N C 1.324 176.832 175.510 -0.004 0.000 1.191 53 N CA -0.048 53.004 53.050 0.003 0.000 0.885 53 N CB 0.832 39.318 38.487 -0.003 0.000 1.162 53 N HN 0.388 nan 8.380 nan 0.000 0.512 54 T N -2.207 112.342 114.554 -0.007 0.000 2.821 54 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 54 T C 1.328 176.023 174.700 -0.009 0.000 1.046 54 T CA 0.626 62.719 62.100 -0.012 0.000 1.139 54 T CB 0.010 68.866 68.868 -0.020 0.000 0.871 54 T HN 0.114 nan 8.240 nan 0.000 0.454 55 A N 0.963 123.780 122.820 -0.006 0.000 3.213 55 A HA 0.738 5.058 4.320 -0.000 0.000 0.308 55 A C 1.224 178.807 177.584 -0.001 0.000 1.177 55 A CA -0.053 51.982 52.037 -0.004 0.000 1.010 55 A CB -1.005 17.994 19.000 -0.003 0.000 1.092 55 A HN 1.143 nan 8.150 nan 0.000 0.583 56 G N -0.530 108.268 108.800 -0.003 0.000 2.552 56 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.265 56 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.265 56 G C 1.083 175.981 174.900 -0.003 0.000 1.234 56 G CA 0.081 45.178 45.100 -0.005 0.000 0.944 56 G HN 0.866 nan 8.290 nan 0.000 0.568 57 C N 0.664 119.958 119.300 -0.009 0.000 2.432 57 C HA 0.110 4.570 4.460 -0.000 0.000 0.282 57 C C 3.140 178.137 174.990 0.011 0.000 1.388 57 C CA 1.894 60.906 59.018 -0.010 0.000 1.777 57 C CB -1.624 26.093 27.740 -0.040 0.000 1.882 57 C HN 0.842 nan 8.230 nan 0.000 0.520 58 T N 1.324 115.886 114.554 0.014 0.000 2.833 58 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 58 T C 1.743 176.469 174.700 0.044 0.000 1.054 58 T CA 1.875 63.992 62.100 0.028 0.000 1.135 58 T CB -0.315 68.565 68.868 0.019 0.000 0.869 58 T HN 0.756 nan 8.240 nan 0.000 0.466 59 S N 0.951 116.675 115.700 0.040 0.000 2.593 59 S HA 0.444 4.914 4.470 -0.000 0.000 0.217 59 S C 2.018 176.680 174.600 0.103 0.000 0.966 59 S CA 0.182 58.411 58.200 0.047 0.000 0.914 59 S CB -0.089 63.120 63.200 0.016 0.000 0.776 59 S HN 0.494 nan 8.310 nan 0.000 0.523 60 A N 1.397 124.288 122.820 0.118 0.000 2.206 60 A HA 0.560 4.880 4.320 -0.000 0.000 0.211 60 A C 1.508 179.241 177.584 0.247 0.000 1.158 60 A CA 0.508 52.646 52.037 0.169 0.000 0.761 60 A CB -1.041 18.008 19.000 0.081 0.000 0.801 60 A HN 1.237 nan 8.150 nan 0.000 0.473 61 G N -0.505 108.440 108.800 0.242 0.000 2.584 61 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.229 61 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.229 61 G C -2.648 172.314 174.900 0.104 0.000 1.320 61 G CA -0.305 44.947 45.100 0.253 0.000 0.891 61 G HN 0.456 nan 8.290 nan 0.000 0.573 62 P HA 0.251 nan 4.420 nan 0.000 0.274 62 P C -0.007 177.305 177.300 0.020 0.000 1.256 62 P CA -0.262 62.824 63.100 -0.024 0.000 0.795 62 P CB 0.167 31.813 31.700 -0.090 0.000 1.038 63 H N -0.542 118.440 119.070 -0.146 0.000 2.972 63 H HA -0.037 4.519 4.556 -0.000 0.000 0.343 63 H C 0.117 175.344 175.328 -0.168 0.000 1.054 63 H CA -0.563 55.410 56.048 -0.124 0.000 1.412 63 H CB -0.016 29.698 29.762 -0.080 0.000 1.385 63 H HN 0.308 nan 8.280 nan 0.000 0.600 64 F N 3.692 123.566 119.950 -0.126 0.000 2.557 64 F HA -0.036 4.491 4.527 -0.000 0.000 0.384 64 F C 0.260 175.964 175.800 -0.160 0.000 1.057 64 F CA -0.399 57.488 58.000 -0.188 0.000 1.169 64 F CB -0.158 38.737 39.000 -0.176 0.000 1.070 64 F HN 0.470 nan 8.300 nan 0.000 0.554 65 N N 7.931 126.351 118.700 -0.467 0.000 2.664 65 N HA 0.305 5.045 4.740 -0.000 0.000 0.287 65 N C -2.068 173.207 175.510 -0.393 0.000 1.869 65 N CA -1.476 51.324 53.050 -0.418 0.000 0.832 65 N CB 0.454 38.735 38.487 -0.342 0.000 1.293 65 N HN 0.253 nan 8.380 nan 0.000 0.498 66 P HA -0.067 nan 4.420 nan 0.000 0.222 66 P C 0.781 177.984 177.300 -0.161 0.000 1.147 66 P CA 0.820 63.725 63.100 -0.326 0.000 0.790 66 P CB 0.520 31.998 31.700 -0.369 0.000 0.780 67 L N -1.283 119.836 121.223 -0.173 0.000 2.607 67 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 67 L C 0.575 177.422 176.870 -0.038 0.000 1.123 67 L CA -0.038 54.763 54.840 -0.066 0.000 0.890 67 L CB -0.540 41.492 42.059 -0.045 0.000 1.103 67 L HN -0.161 nan 8.230 nan 0.000 0.468 68 S N 0.513 116.186 115.700 -0.044 0.000 3.641 68 S HA -0.176 4.293 4.470 -0.000 0.000 0.346 68 S C 0.601 175.216 174.600 0.026 0.000 1.074 68 S CA 0.722 58.918 58.200 -0.007 0.000 1.026 68 S CB -1.055 62.142 63.200 -0.006 0.000 0.908 68 S HN 0.498 nan 8.310 nan 0.000 0.479 69 R N 0.496 121.028 120.500 0.053 0.000 2.608 69 R HA 0.516 4.856 4.340 -0.000 0.000 0.255 69 R C 0.399 176.747 176.300 0.079 0.000 1.086 69 R CA -0.756 55.369 56.100 0.041 0.000 1.125 69 R CB 0.688 30.985 30.300 -0.005 0.000 1.193 69 R HN 0.159 nan 8.270 nan 0.000 0.553 70 K N 0.438 120.821 120.400 -0.028 0.000 2.098 70 K HA 0.093 4.413 4.320 -0.000 0.000 0.257 70 K C -0.315 176.044 176.600 -0.402 0.000 0.999 70 K CA -0.515 55.726 56.287 -0.076 0.000 0.924 70 K CB 0.610 33.084 32.500 -0.044 0.000 1.028 70 K HN 0.440 nan 8.250 nan 0.000 0.466 71 H N -0.345 118.384 119.070 -0.569 0.000 2.964 71 H HA 0.218 4.774 4.556 -0.000 0.000 0.328 71 H C -0.006 175.147 175.328 -0.293 0.000 1.030 71 H CA 1.071 56.726 56.048 -0.655 0.000 1.445 71 H CB 0.406 30.032 29.762 -0.227 0.000 1.449 71 H HN 0.654 nan 8.280 nan 0.000 0.581 72 G N 2.120 110.425 108.800 -0.825 0.000 2.827 72 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 72 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 72 G C -0.358 174.243 174.900 -0.498 0.000 1.362 72 G CA -0.564 44.226 45.100 -0.517 0.000 0.809 72 G HN 0.884 nan 8.290 nan 0.000 0.522 73 G N -0.657 108.001 108.800 -0.235 0.000 2.537 73 G HA2 0.526 4.486 3.960 -0.000 0.000 0.273 73 G HA3 0.526 4.486 3.960 -0.000 0.000 0.273 73 G C -0.926 173.916 174.900 -0.096 0.000 1.189 73 G CA -0.870 44.152 45.100 -0.130 0.000 0.881 73 G HN 0.329 nan 8.290 nan 0.000 0.535 74 P HA -0.066 nan 4.420 nan 0.000 0.219 74 P C 1.106 178.402 177.300 -0.008 0.000 1.146 74 P CA 1.135 64.230 63.100 -0.008 0.000 0.808 74 P CB 0.329 32.051 31.700 0.036 0.000 0.779 75 K N -0.790 119.603 120.400 -0.012 0.000 2.459 75 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 75 K C 0.375 176.962 176.600 -0.022 0.000 1.030 75 K CA 0.142 56.423 56.287 -0.009 0.000 1.026 75 K CB -0.072 32.425 32.500 -0.004 0.000 0.809 75 K HN 0.186 nan 8.250 nan 0.000 0.504 76 D N 0.566 120.941 120.400 -0.042 0.000 2.304 76 D HA -0.034 4.606 4.640 -0.000 0.000 0.247 76 D C 0.959 177.232 176.300 -0.045 0.000 1.089 76 D CA 0.045 54.015 54.000 -0.050 0.000 0.910 76 D CB 1.638 42.391 40.800 -0.078 0.000 1.199 76 D HN -0.044 nan 8.370 nan 0.000 0.426 77 E N 0.821 120.999 120.200 -0.036 0.000 2.072 77 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 77 E C -0.079 176.495 176.600 -0.044 0.000 0.985 77 E CA 1.093 57.475 56.400 -0.029 0.000 0.801 77 E CB 0.195 29.883 29.700 -0.019 0.000 0.750 77 E HN 0.255 nan 8.360 nan 0.000 0.452 78 E N 1.672 121.837 120.200 -0.058 0.000 2.003 78 E HA 0.153 4.502 4.350 -0.000 0.000 0.279 78 E C -0.333 176.186 176.600 -0.135 0.000 1.132 78 E CA 0.071 56.423 56.400 -0.080 0.000 0.888 78 E CB 0.360 30.017 29.700 -0.071 0.000 1.056 78 E HN 0.318 nan 8.360 nan 0.000 0.399 79 R N 1.195 121.606 120.500 -0.147 0.000 2.734 79 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 79 R C -0.602 175.596 176.300 -0.169 0.000 1.021 79 R CA -0.868 55.097 56.100 -0.226 0.000 0.893 79 R CB 0.925 31.126 30.300 -0.166 0.000 1.244 79 R HN 0.309 nan 8.270 nan 0.000 0.464 80 H N -0.145 118.884 119.070 -0.068 0.000 2.690 80 H HA 0.064 4.620 4.556 -0.000 0.000 0.365 80 H C 1.136 176.380 175.328 -0.140 0.000 1.142 80 H CA -0.516 55.484 56.048 -0.080 0.000 1.417 80 H CB 1.428 31.219 29.762 0.048 0.000 1.446 80 H HN 0.278 nan 8.280 nan 0.000 0.599 81 V N 2.449 122.272 119.914 -0.151 0.000 2.332 81 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 81 V C 2.314 178.390 176.094 -0.030 0.000 1.055 81 V CA 2.392 64.551 62.300 -0.235 0.000 1.038 81 V CB -0.741 30.695 31.823 -0.646 0.000 0.651 81 V HN 1.079 nan 8.190 nan 0.000 0.450 82 G N -0.805 108.022 108.800 0.045 0.000 2.848 82 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.208 82 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.208 82 G C 0.227 175.141 174.900 0.025 0.000 1.152 82 G CA -0.058 45.098 45.100 0.093 0.000 0.789 82 G HN 0.454 nan 8.290 nan 0.000 0.531 83 D N 0.724 121.157 120.400 0.055 0.000 2.348 83 D HA 0.161 4.801 4.640 -0.000 0.000 0.259 83 D C 1.079 177.398 176.300 0.032 0.000 1.296 83 D CA 0.136 54.152 54.000 0.027 0.000 0.931 83 D CB 1.086 41.856 40.800 -0.049 0.000 1.067 83 D HN 0.128 nan 8.370 nan 0.000 0.503 84 L N 1.494 122.754 121.223 0.063 0.000 2.769 84 L HA 0.238 4.578 4.340 -0.000 0.000 0.240 84 L C 1.569 178.566 176.870 0.212 0.000 1.163 84 L CA -0.224 54.712 54.840 0.159 0.000 0.962 84 L CB -0.187 42.006 42.059 0.224 0.000 1.258 84 L HN 0.563 nan 8.230 nan 0.000 0.513 85 G N 1.086 109.973 108.800 0.145 0.000 2.514 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 85 G C -0.185 174.821 174.900 0.178 0.000 1.150 85 G CA -0.333 44.843 45.100 0.127 0.000 0.959 85 G HN 0.298 nan 8.290 nan 0.000 0.556 86 N N 0.099 118.877 118.700 0.130 0.000 2.335 86 N HA 0.633 5.373 4.740 -0.000 0.000 0.304 86 N C 0.078 175.612 175.510 0.040 0.000 1.135 86 N CA 0.259 53.378 53.050 0.115 0.000 0.817 86 N CB 2.235 40.764 38.487 0.069 0.000 1.294 86 N HN 1.270 nan 8.380 nan 0.000 0.497 87 V N -1.606 118.311 119.914 0.004 0.000 2.881 87 V HA 0.739 4.859 4.120 -0.000 0.000 0.316 87 V C -0.055 176.046 176.094 0.012 0.000 1.070 87 V CA -0.453 61.786 62.300 -0.102 0.000 0.976 87 V CB 1.662 33.286 31.823 -0.332 0.000 1.038 87 V HN 0.566 nan 8.190 nan 0.000 0.446 88 T N 2.820 117.369 114.554 -0.007 0.000 2.786 88 T HA 0.753 5.103 4.350 -0.000 0.000 0.283 88 T C -0.016 174.710 174.700 0.043 0.000 0.992 88 T CA 0.105 62.227 62.100 0.036 0.000 0.954 88 T CB 1.187 70.060 68.868 0.008 0.000 0.934 88 T HN 1.323 nan 8.240 nan 0.000 0.440 89 A N 3.652 126.538 122.820 0.109 0.000 2.320 89 A HA 0.576 4.895 4.320 -0.000 0.000 0.287 89 A C 0.510 178.123 177.584 0.050 0.000 1.181 89 A CA -0.849 51.231 52.037 0.072 0.000 0.831 89 A CB 0.083 19.148 19.000 0.108 0.000 1.102 89 A HN 0.879 nan 8.150 nan 0.000 0.513 90 D N 1.945 122.359 120.400 0.023 0.000 2.356 90 D HA 0.011 4.651 4.640 -0.000 0.000 0.258 90 D C 1.174 177.486 176.300 0.021 0.000 1.279 90 D CA 0.069 54.079 54.000 0.017 0.000 1.016 90 D CB 0.361 41.165 40.800 0.007 0.000 1.107 90 D HN 0.547 nan 8.370 nan 0.000 0.544 91 K N -1.146 119.263 120.400 0.015 0.000 2.283 91 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 91 K C 0.238 176.847 176.600 0.014 0.000 1.048 91 K CA 1.062 57.358 56.287 0.015 0.000 0.948 91 K CB -0.159 32.347 32.500 0.011 0.000 0.742 91 K HN 0.218 nan 8.250 nan 0.000 0.458 92 D N 0.668 121.074 120.400 0.010 0.000 2.340 92 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 92 D C 0.858 177.161 176.300 0.005 0.000 1.039 92 D CA 0.895 54.899 54.000 0.006 0.000 0.866 92 D CB 0.673 41.475 40.800 0.002 0.000 0.913 92 D HN 0.538 nan 8.370 nan 0.000 0.523 93 G N 0.551 109.357 108.800 0.010 0.000 2.136 93 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 93 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 93 G C 0.253 175.144 174.900 -0.016 0.000 0.989 93 G CA 0.152 45.255 45.100 0.005 0.000 0.682 93 G HN 0.274 nan 8.290 nan 0.000 0.522 94 V N 0.712 120.619 119.914 -0.012 0.000 2.370 94 V HA 0.754 4.874 4.120 -0.000 0.000 0.279 94 V C 0.654 176.733 176.094 -0.026 0.000 1.029 94 V CA -0.260 62.026 62.300 -0.024 0.000 0.870 94 V CB 1.557 33.369 31.823 -0.017 0.000 0.984 94 V HN 1.098 nan 8.190 nan 0.000 0.451 95 A N 3.596 126.388 122.820 -0.047 0.000 2.260 95 A HA 0.483 4.803 4.320 -0.000 0.000 0.312 95 A C -0.112 177.430 177.584 -0.071 0.000 1.321 95 A CA -0.521 51.479 52.037 -0.061 0.000 0.928 95 A CB 0.024 18.968 19.000 -0.094 0.000 1.158 95 A HN 0.779 nan 8.150 nan 0.000 0.542 96 D N 3.173 123.542 120.400 -0.051 0.000 2.468 96 D HA 0.228 4.868 4.640 -0.000 0.000 0.218 96 D C -0.035 176.233 176.300 -0.054 0.000 1.155 96 D CA 0.240 54.218 54.000 -0.037 0.000 0.924 96 D CB 1.131 41.924 40.800 -0.011 0.000 1.029 96 D HN 0.234 nan 8.370 nan 0.000 0.515 97 V N 1.809 121.668 119.914 -0.093 0.000 2.572 97 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 97 V C 0.729 176.804 176.094 -0.031 0.000 1.039 97 V CA 0.277 62.486 62.300 -0.152 0.000 1.055 97 V CB 1.243 32.882 31.823 -0.306 0.000 0.969 97 V HN 0.402 nan 8.190 nan 0.000 0.482 98 S N 5.917 121.599 115.700 -0.030 0.000 2.706 98 S HA 0.692 5.162 4.470 -0.000 0.000 0.270 98 S C -1.119 173.496 174.600 0.025 0.000 1.163 98 S CA -0.484 57.739 58.200 0.039 0.000 1.042 98 S CB 0.381 63.599 63.200 0.030 0.000 1.079 98 S HN 0.548 nan 8.310 nan 0.000 0.474 99 I N 3.115 123.724 120.570 0.065 0.000 2.686 99 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 99 I C -0.463 175.717 176.117 0.104 0.000 1.114 99 I CA -0.600 60.748 61.300 0.080 0.000 1.038 99 I CB 2.330 40.401 38.000 0.117 0.000 1.238 99 I HN 0.552 nan 8.210 nan 0.000 0.420 100 E N 4.151 124.403 120.200 0.086 0.000 2.176 100 E HA 0.434 4.783 4.350 -0.000 0.000 0.267 100 E C -1.824 174.835 176.600 0.097 0.000 0.893 100 E CA -0.516 55.940 56.400 0.092 0.000 0.761 100 E CB 2.024 31.760 29.700 0.060 0.000 1.133 100 E HN 0.569 nan 8.360 nan 0.000 0.409 101 D N 1.608 122.080 120.400 0.119 0.000 2.879 101 D HA 0.288 4.928 4.640 -0.000 0.000 0.236 101 D C -0.624 175.742 176.300 0.110 0.000 1.171 101 D CA -0.419 53.649 54.000 0.114 0.000 0.868 101 D CB 1.982 42.864 40.800 0.138 0.000 1.598 101 D HN 0.211 nan 8.370 nan 0.000 0.497 102 S N 1.212 116.966 115.700 0.090 0.000 2.559 102 S HA 0.118 4.588 4.470 -0.000 0.000 0.226 102 S C 1.177 175.838 174.600 0.101 0.000 1.000 102 S CA -0.237 58.014 58.200 0.086 0.000 0.948 102 S CB 0.600 63.837 63.200 0.062 0.000 0.870 102 S HN 0.390 nan 8.310 nan 0.000 0.497 103 V N 2.057 122.038 119.914 0.112 0.000 2.581 103 V HA 0.234 4.354 4.120 -0.000 0.000 0.240 103 V C 1.065 177.276 176.094 0.194 0.000 1.054 103 V CA 0.381 62.769 62.300 0.146 0.000 1.076 103 V CB -0.331 31.541 31.823 0.081 0.000 0.748 103 V HN 0.563 nan 8.190 nan 0.000 0.474 104 I N -0.775 119.884 120.570 0.149 0.000 2.993 104 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 104 I C 0.137 176.358 176.117 0.173 0.000 1.215 104 I CA 0.648 62.049 61.300 0.170 0.000 1.393 104 I CB 0.669 38.760 38.000 0.152 0.000 1.371 104 I HN 0.152 nan 8.210 nan 0.000 0.602 105 S N 3.203 119.001 115.700 0.163 0.000 2.618 105 S HA 0.566 5.036 4.470 -0.000 0.000 0.277 105 S C -0.005 174.629 174.600 0.056 0.000 1.138 105 S CA -0.935 57.335 58.200 0.118 0.000 0.844 105 S CB 1.660 64.935 63.200 0.125 0.000 1.127 105 S HN 0.713 nan 8.310 nan 0.000 0.474 106 L N 2.261 123.507 121.223 0.039 0.000 2.667 106 L HA 0.356 4.696 4.340 -0.000 0.000 0.232 106 L C 0.245 177.116 176.870 0.002 0.000 1.138 106 L CA -0.075 54.763 54.840 -0.004 0.000 0.921 106 L CB -0.085 41.981 42.059 0.012 0.000 1.180 106 L HN 0.675 nan 8.230 nan 0.000 0.487 107 S N -1.959 113.755 115.700 0.024 0.000 2.615 107 S HA 0.824 5.294 4.470 -0.000 0.000 0.269 107 S C -0.035 174.586 174.600 0.035 0.000 1.161 107 S CA -0.233 57.979 58.200 0.020 0.000 0.817 107 S CB 2.109 65.319 63.200 0.017 0.000 1.131 107 S HN 0.290 nan 8.310 nan 0.000 0.467 108 G N 1.291 110.108 108.800 0.028 0.000 2.593 108 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.237 108 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.237 108 G C -0.105 174.836 174.900 0.070 0.000 1.312 108 G CA 0.621 45.739 45.100 0.030 0.000 0.896 108 G HN 0.789 nan 8.290 nan 0.000 0.574 109 D N -0.271 120.168 120.400 0.064 0.000 2.218 109 D HA 0.008 4.648 4.640 -0.000 0.000 0.204 109 D C 1.739 178.268 176.300 0.382 0.000 0.976 109 D CA 1.539 55.632 54.000 0.156 0.000 0.853 109 D CB -0.184 40.664 40.800 0.081 0.000 0.939 109 D HN 0.611 nan 8.370 nan 0.000 0.481 110 H N -1.107 118.052 119.070 0.148 0.000 2.507 110 H HA 0.225 4.781 4.556 -0.000 0.000 0.294 110 H C 0.109 175.597 175.328 0.267 0.000 1.064 110 H CA -0.822 55.370 56.048 0.240 0.000 1.138 110 H CB 0.317 30.145 29.762 0.110 0.000 1.515 110 H HN 0.043 nan 8.280 nan 0.000 0.547 111 C N 2.364 121.815 119.300 0.252 0.000 2.648 111 C HA 0.068 4.528 4.460 -0.000 0.000 0.415 111 C C 1.973 176.890 174.990 -0.122 0.000 1.366 111 C CA -0.247 58.804 59.018 0.056 0.000 1.756 111 C CB -1.330 26.418 27.740 0.012 0.000 2.549 111 C HN 0.706 nan 8.230 nan 0.000 0.597 112 I N 4.085 124.545 120.570 -0.184 0.000 4.018 112 I HA 0.382 4.552 4.170 -0.000 0.000 0.337 112 I C 0.423 176.327 176.117 -0.354 0.000 1.327 112 I CA -0.173 60.917 61.300 -0.350 0.000 1.100 112 I CB -0.299 37.527 38.000 -0.290 0.000 1.025 112 I HN 0.469 nan 8.210 nan 0.000 0.396 113 I N 3.410 123.818 120.570 -0.270 0.000 2.618 113 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 113 I C 1.514 177.515 176.117 -0.194 0.000 1.146 113 I CA 1.353 62.517 61.300 -0.226 0.000 1.425 113 I CB 0.705 38.612 38.000 -0.154 0.000 1.383 113 I HN 0.529 nan 8.210 nan 0.000 0.562 114 G N 4.923 113.623 108.800 -0.166 0.000 2.159 114 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 114 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 114 G C 0.402 175.215 174.900 -0.145 0.000 0.977 114 G CA -0.220 44.804 45.100 -0.127 0.000 0.652 114 G HN 0.599 nan 8.290 nan 0.000 0.531 115 R N -0.560 119.809 120.500 -0.218 0.000 2.705 115 R HA 0.673 5.013 4.340 -0.000 0.000 0.246 115 R C -0.518 175.679 176.300 -0.171 0.000 1.142 115 R CA -0.398 55.560 56.100 -0.235 0.000 1.114 115 R CB 0.719 30.773 30.300 -0.410 0.000 1.256 115 R HN 0.107 nan 8.270 nan 0.000 0.536 116 T N 1.859 116.329 114.554 -0.139 0.000 2.758 116 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 116 T C -0.730 173.907 174.700 -0.105 0.000 0.981 116 T CA -0.545 61.501 62.100 -0.090 0.000 0.965 116 T CB 0.840 69.683 68.868 -0.041 0.000 0.927 116 T HN 0.166 nan 8.240 nan 0.000 0.448 117 L N 5.334 126.502 121.223 -0.092 0.000 2.312 117 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 117 L C -0.609 176.201 176.870 -0.100 0.000 1.070 117 L CA -0.268 54.496 54.840 -0.125 0.000 0.805 117 L CB 1.163 43.186 42.059 -0.060 0.000 1.174 117 L HN 0.448 nan 8.230 nan 0.000 0.434 118 V N 5.847 125.682 119.914 -0.132 0.000 2.841 118 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 118 V C -1.490 174.628 176.094 0.039 0.000 1.090 118 V CA -0.574 61.695 62.300 -0.051 0.000 0.930 118 V CB 2.474 34.272 31.823 -0.043 0.000 1.014 118 V HN 0.635 nan 8.190 nan 0.000 0.425 119 V N 6.287 126.252 119.914 0.084 0.000 2.555 119 V HA 0.673 4.793 4.120 -0.000 0.000 0.302 119 V C -0.464 175.682 176.094 0.087 0.000 1.038 119 V CA -0.272 62.157 62.300 0.216 0.000 0.887 119 V CB 1.720 33.684 31.823 0.235 0.000 0.991 119 V HN 1.020 nan 8.190 nan 0.000 0.434 120 H N 3.250 122.425 119.070 0.174 0.000 2.615 120 H HA 0.322 4.878 4.556 -0.000 0.000 0.346 120 H C 0.568 176.048 175.328 0.253 0.000 1.200 120 H CA -0.048 56.099 56.048 0.165 0.000 1.264 120 H CB 2.166 32.016 29.762 0.146 0.000 1.699 120 H HN 0.839 nan 8.280 nan 0.000 0.567 121 E N 1.092 121.481 120.200 0.315 0.000 2.072 121 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 121 E C -0.342 176.407 176.600 0.249 0.000 0.985 121 E CA 1.136 57.697 56.400 0.269 0.000 0.801 121 E CB 0.378 30.175 29.700 0.160 0.000 0.750 121 E HN 0.433 nan 8.360 nan 0.000 0.452 122 K N -0.677 119.820 120.400 0.161 0.000 2.279 122 K HA 0.594 4.914 4.320 -0.000 0.000 0.238 122 K C -0.784 175.810 176.600 -0.010 0.000 1.084 122 K CA -0.637 55.651 56.287 0.002 0.000 0.885 122 K CB 1.222 33.731 32.500 0.015 0.000 1.319 122 K HN 0.016 nan 8.250 nan 0.000 0.494 123 A N 1.249 124.032 122.820 -0.061 0.000 2.462 123 A HA 0.014 4.334 4.320 -0.000 0.000 0.243 123 A C -0.216 177.379 177.584 0.018 0.000 1.076 123 A CA 0.012 52.036 52.037 -0.023 0.000 0.773 123 A CB -0.069 18.910 19.000 -0.034 0.000 1.010 123 A HN 0.662 nan 8.150 nan 0.000 0.493 124 D N 1.514 121.944 120.400 0.051 0.000 2.382 124 D HA 0.065 4.705 4.640 -0.000 0.000 0.259 124 D C 0.427 176.775 176.300 0.080 0.000 1.224 124 D CA 0.055 54.103 54.000 0.081 0.000 0.894 124 D CB 0.765 41.651 40.800 0.144 0.000 1.127 124 D HN 0.535 nan 8.370 nan 0.000 0.487 125 D N 3.723 124.166 120.400 0.071 0.000 2.349 125 D HA -0.071 4.569 4.640 -0.000 0.000 0.224 125 D C 1.209 177.557 176.300 0.079 0.000 1.029 125 D CA -0.114 53.920 54.000 0.056 0.000 0.879 125 D CB -0.555 40.264 40.800 0.031 0.000 0.906 125 D HN 0.571 nan 8.370 nan 0.000 0.528 126 L N -1.300 120.012 121.223 0.149 0.000 4.040 126 L HA -0.218 4.122 4.340 -0.000 0.000 0.410 126 L C 1.278 178.206 176.870 0.097 0.000 1.187 126 L CA 0.193 55.092 54.840 0.097 0.000 0.956 126 L CB -2.271 39.792 42.059 0.007 0.000 2.022 126 L HN 0.416 nan 8.230 nan 0.000 0.897 127 G N -0.685 108.231 108.800 0.193 0.000 2.143 127 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.249 127 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.249 127 G C 0.615 175.543 174.900 0.047 0.000 0.981 127 G CA 0.553 45.725 45.100 0.119 0.000 0.665 127 G HN 0.515 nan 8.290 nan 0.000 0.528 128 K N 0.063 120.486 120.400 0.038 0.000 2.399 128 K HA 0.304 4.624 4.320 -0.000 0.000 0.204 128 K C 2.049 178.657 176.600 0.014 0.000 1.023 128 K CA 0.360 56.658 56.287 0.019 0.000 1.127 128 K CB 0.756 33.264 32.500 0.013 0.000 0.856 128 K HN 0.275 nan 8.250 nan 0.000 0.514 129 G N 0.581 109.390 108.800 0.015 0.000 2.880 129 G HA2 0.059 4.019 3.960 -0.000 0.000 0.209 129 G HA3 0.059 4.019 3.960 -0.000 0.000 0.209 129 G C 0.910 175.812 174.900 0.003 0.000 1.157 129 G CA 0.349 45.453 45.100 0.007 0.000 0.779 129 G HN 0.349 nan 8.290 nan 0.000 0.539 130 G N 0.125 108.927 108.800 0.004 0.000 2.198 130 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 130 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 130 G C -0.055 174.844 174.900 -0.001 0.000 1.042 130 G CA 0.488 45.589 45.100 0.002 0.000 0.791 130 G HN 1.193 nan 8.290 nan 0.000 0.502 131 N N -2.184 116.514 118.700 -0.002 0.000 2.732 131 N HA 0.551 5.291 4.740 -0.000 0.000 0.259 131 N C 0.464 175.968 175.510 -0.009 0.000 1.402 131 N CA -0.327 52.720 53.050 -0.005 0.000 0.829 131 N CB 0.757 39.240 38.487 -0.006 0.000 1.495 131 N HN -0.041 nan 8.380 nan 0.000 0.511 132 E N 0.052 120.245 120.200 -0.011 0.000 2.085 132 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 132 E C 1.206 177.790 176.600 -0.028 0.000 0.994 132 E CA 1.600 57.992 56.400 -0.015 0.000 0.801 132 E CB -0.032 29.661 29.700 -0.012 0.000 0.743 132 E HN 0.686 nan 8.360 nan 0.000 0.453 133 E N -0.142 120.039 120.200 -0.033 0.000 2.106 133 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 133 E C 2.007 178.558 176.600 -0.082 0.000 0.984 133 E CA 1.287 57.654 56.400 -0.056 0.000 0.806 133 E CB -0.685 28.990 29.700 -0.041 0.000 0.750 133 E HN 0.202 nan 8.360 nan 0.000 0.458 134 S N -1.115 114.553 115.700 -0.052 0.000 2.359 134 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 134 S C 1.950 176.534 174.600 -0.026 0.000 1.035 134 S CA 2.075 60.251 58.200 -0.040 0.000 1.018 134 S CB -0.695 62.501 63.200 -0.006 0.000 0.876 134 S HN 0.458 nan 8.310 nan 0.000 0.448 135 T N 1.416 115.963 114.554 -0.012 0.000 2.788 135 T HA -0.042 4.307 4.350 -0.000 0.000 0.268 135 T C 1.813 176.519 174.700 0.010 0.000 1.044 135 T CA 1.500 63.607 62.100 0.012 0.000 1.139 135 T CB -0.186 68.685 68.868 0.005 0.000 0.867 135 T HN 0.451 nan 8.240 nan 0.000 0.454 136 K N 0.415 120.784 120.400 -0.051 0.000 2.067 136 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 136 K C 2.330 178.796 176.600 -0.222 0.000 1.048 136 K CA 1.447 57.692 56.287 -0.071 0.000 0.954 136 K CB 0.203 32.647 32.500 -0.094 0.000 0.737 136 K HN 0.436 nan 8.250 nan 0.000 0.444 137 T N -4.910 109.382 114.554 -0.437 0.000 3.087 137 T HA 0.259 4.609 4.350 -0.000 0.000 0.283 137 T C 1.117 175.279 174.700 -0.895 0.000 0.956 137 T CA 0.263 61.919 62.100 -0.740 0.000 0.894 137 T CB 1.147 69.740 68.868 -0.458 0.000 1.160 137 T HN 0.265 nan 8.240 nan 0.000 0.532 138 G N 2.620 111.010 108.800 -0.683 0.000 2.159 138 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 138 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 138 G C 0.218 175.052 174.900 -0.110 0.000 0.977 138 G CA 0.277 45.236 45.100 -0.235 0.000 0.652 138 G HN 1.009 nan 8.290 nan 0.000 0.531 139 N N -1.428 117.189 118.700 -0.139 0.000 2.738 139 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 139 N C 1.053 176.538 175.510 -0.042 0.000 1.047 139 N CA 0.909 53.918 53.050 -0.069 0.000 0.707 139 N CB -1.098 37.367 38.487 -0.037 0.000 0.937 139 N HN 1.573 nan 8.380 nan 0.000 0.545 140 A N 0.661 123.433 122.820 -0.081 0.000 2.370 140 A HA 0.503 4.823 4.320 -0.000 0.000 0.238 140 A C 1.439 179.092 177.584 0.114 0.000 1.289 140 A CA 1.234 53.250 52.037 -0.035 0.000 0.885 140 A CB -0.213 18.679 19.000 -0.180 0.000 0.961 140 A HN 1.186 nan 8.150 nan 0.000 0.499 141 G N 0.118 108.983 108.800 0.109 0.000 2.598 141 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.244 141 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.244 141 G C 0.405 175.455 174.900 0.251 0.000 1.302 141 G CA 0.144 45.332 45.100 0.146 0.000 0.903 141 G HN 1.772 nan 8.290 nan 0.000 0.575 142 S N -0.246 115.554 115.700 0.168 0.000 2.614 142 S HA 0.598 5.068 4.470 -0.000 0.000 0.265 142 S C 0.495 175.092 174.600 -0.006 0.000 1.303 142 S CA 0.116 58.378 58.200 0.104 0.000 1.000 142 S CB 1.055 64.285 63.200 0.050 0.000 0.935 142 S HN 0.818 nan 8.310 nan 0.000 0.551 143 R N 1.319 121.721 120.500 -0.164 0.000 2.267 143 R HA 0.336 4.676 4.340 -0.000 0.000 0.319 143 R C 0.451 176.649 176.300 -0.170 0.000 1.067 143 R CA -0.295 55.575 56.100 -0.384 0.000 0.936 143 R CB 0.335 30.456 30.300 -0.299 0.000 1.006 143 R HN 0.652 nan 8.270 nan 0.000 0.452 144 L N 1.438 122.575 121.223 -0.144 0.000 2.253 144 L HA 0.292 4.632 4.340 -0.000 0.000 0.205 144 L C 0.680 177.517 176.870 -0.056 0.000 1.078 144 L CA 0.350 55.152 54.840 -0.063 0.000 0.805 144 L CB 0.247 42.284 42.059 -0.036 0.000 0.963 144 L HN 0.670 nan 8.230 nan 0.000 0.459 145 A N -0.861 121.922 122.820 -0.062 0.000 2.604 145 A HA 0.617 4.937 4.320 -0.000 0.000 0.295 145 A C -1.133 176.429 177.584 -0.036 0.000 1.067 145 A CA -0.593 51.422 52.037 -0.038 0.000 0.683 145 A CB 1.252 20.240 19.000 -0.021 0.000 1.281 145 A HN 0.246 nan 8.150 nan 0.000 0.407 146 C N -0.710 118.575 119.300 -0.026 0.000 3.332 146 C HA 1.076 5.536 4.460 -0.000 0.000 0.329 146 C C 0.147 175.129 174.990 -0.012 0.000 1.434 146 C CA -0.025 58.979 59.018 -0.023 0.000 1.314 146 C CB 1.230 28.950 27.740 -0.034 0.000 1.664 146 C HN 2.492 nan 8.230 nan 0.000 0.457 147 G N -0.303 108.490 108.800 -0.013 0.000 2.601 147 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 147 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 147 G C -1.731 173.156 174.900 -0.022 0.000 1.456 147 G CA -0.445 44.648 45.100 -0.011 0.000 0.804 147 G HN 1.318 nan 8.290 nan 0.000 0.499 148 V N 1.074 120.973 119.914 -0.026 0.000 2.530 148 V HA 0.290 4.410 4.120 -0.000 0.000 0.282 148 V C 0.558 176.619 176.094 -0.055 0.000 1.048 148 V CA -0.307 61.965 62.300 -0.046 0.000 0.997 148 V CB 1.133 32.932 31.823 -0.040 0.000 0.987 148 V HN 0.526 nan 8.190 nan 0.000 0.477 149 I N 4.616 125.124 120.570 -0.104 0.000 2.436 149 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 149 I C 1.011 177.051 176.117 -0.127 0.000 1.083 149 I CA 0.711 61.924 61.300 -0.145 0.000 1.372 149 I CB 0.455 38.251 38.000 -0.340 0.000 1.408 149 I HN 0.740 nan 8.210 nan 0.000 0.516 150 G N 6.392 115.146 108.800 -0.076 0.000 2.473 150 G HA2 0.680 4.640 3.960 -0.000 0.000 0.321 150 G HA3 0.680 4.640 3.960 -0.000 0.000 0.321 150 G C -0.447 174.426 174.900 -0.044 0.000 1.200 150 G CA -0.866 44.200 45.100 -0.056 0.000 0.963 150 G HN 0.474 nan 8.290 nan 0.000 0.483 151 I N 1.198 121.746 120.570 -0.036 0.000 2.618 151 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 151 I C 0.952 177.070 176.117 0.000 0.000 1.146 151 I CA 0.243 61.532 61.300 -0.018 0.000 1.425 151 I CB 0.940 38.931 38.000 -0.015 0.000 1.383 151 I HN 0.486 nan 8.210 nan 0.000 0.562 152 A N 6.291 129.121 122.820 0.016 0.000 2.330 152 A HA 0.477 4.797 4.320 -0.000 0.000 0.329 152 A C -0.278 177.325 177.584 0.031 0.000 1.135 152 A CA -0.585 51.467 52.037 0.024 0.000 0.817 152 A CB 1.292 20.312 19.000 0.033 0.000 1.269 152 A HN 0.733 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481