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 3gzp_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPXXXX XXXXXXXXRH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXA 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 0.000 177.618 177.584 0.056 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 0.695 115.283 114.554 0.057 0.000 2.910 2 T HA 0.608 4.958 4.350 0.001 0.000 0.293 2 T C -0.135 174.613 174.700 0.081 0.000 1.015 2 T CA 0.223 62.356 62.100 0.056 0.000 1.094 2 T CB 0.363 69.254 68.868 0.039 0.000 0.968 2 T HN 0.499 nan 8.240 nan 0.000 0.521 3 K N 1.828 122.272 120.400 0.074 0.000 2.477 3 K HA 0.803 5.123 4.320 0.001 0.000 0.255 3 K C -1.104 175.534 176.600 0.064 0.000 0.952 3 K CA -1.204 55.140 56.287 0.096 0.000 0.826 3 K CB 2.402 34.967 32.500 0.108 0.000 1.331 3 K HN 0.709 nan 8.250 nan 0.000 0.437 4 A N 0.925 123.796 122.820 0.086 0.000 2.569 4 A HA 0.862 5.183 4.320 0.001 0.000 0.290 4 A C -1.620 176.036 177.584 0.120 0.000 1.136 4 A CA -0.774 51.291 52.037 0.047 0.000 0.710 4 A CB 2.077 21.032 19.000 -0.074 0.000 1.303 4 A HN 0.425 nan 8.150 nan 0.000 0.413 5 V N -1.186 118.780 119.914 0.086 0.000 3.188 5 V HA 0.738 4.858 4.120 0.001 0.000 0.305 5 V C -1.533 174.622 176.094 0.101 0.000 1.232 5 V CA -0.156 62.206 62.300 0.103 0.000 1.043 5 V CB 1.941 33.772 31.823 0.013 0.000 1.068 5 V HN 1.870 nan 8.190 nan 0.000 0.439 6 C N 4.031 123.400 119.300 0.115 0.000 2.752 6 C HA 0.734 5.195 4.460 0.001 0.000 0.360 6 C C -1.096 173.927 174.990 0.054 0.000 1.081 6 C CA -0.328 58.746 59.018 0.094 0.000 1.272 6 C CB 0.768 28.619 27.740 0.185 0.000 1.754 6 C HN 0.832 nan 8.230 nan 0.000 0.483 7 V N 7.504 127.435 119.914 0.029 0.000 2.318 7 V HA 0.340 4.460 4.120 0.001 0.000 0.271 7 V C 0.195 176.301 176.094 0.021 0.000 1.030 7 V CA -0.155 62.155 62.300 0.018 0.000 0.844 7 V CB 1.007 32.834 31.823 0.006 0.000 1.015 7 V HN 0.757 nan 8.190 nan 0.000 0.460 8 L N 5.922 127.162 121.223 0.028 0.000 2.367 8 L HA 0.499 4.840 4.340 0.001 0.000 0.275 8 L C 0.263 177.137 176.870 0.006 0.000 1.129 8 L CA 0.212 55.068 54.840 0.026 0.000 0.839 8 L CB 0.486 42.573 42.059 0.046 0.000 1.133 8 L HN 0.552 nan 8.230 nan 0.000 0.453 9 K N 1.567 121.966 120.400 -0.002 0.000 2.527 9 K HA 0.775 5.096 4.320 0.001 0.000 0.260 9 K C -0.678 175.912 176.600 -0.016 0.000 0.937 9 K CA -0.743 55.539 56.287 -0.009 0.000 0.826 9 K CB 2.630 35.125 32.500 -0.008 0.000 1.359 9 K HN 0.725 nan 8.250 nan 0.000 0.434 10 G N 0.439 109.228 108.800 -0.018 0.000 2.682 10 G HA2 0.172 4.132 3.960 0.001 0.000 0.290 10 G HA3 0.172 4.132 3.960 0.001 0.000 0.290 10 G C -0.433 174.457 174.900 -0.017 0.000 1.425 10 G CA -0.539 44.548 45.100 -0.021 0.000 0.807 10 G HN 0.504 nan 8.290 nan 0.000 0.482 11 D N -0.191 120.199 120.400 -0.015 0.000 2.158 11 D HA -0.018 4.623 4.640 0.001 0.000 0.197 11 D C 1.959 178.254 176.300 -0.009 0.000 0.995 11 D CA 1.785 55.778 54.000 -0.011 0.000 0.846 11 D CB -0.277 40.517 40.800 -0.009 0.000 0.941 11 D HN 0.539 nan 8.370 nan 0.000 0.456 12 G N 0.047 108.841 108.800 -0.011 0.000 2.516 12 G HA2 0.217 4.178 3.960 0.001 0.000 0.276 12 G HA3 0.217 4.178 3.960 0.001 0.000 0.276 12 G C -1.652 173.241 174.900 -0.012 0.000 1.390 12 G CA -0.506 44.589 45.100 -0.009 0.000 1.050 12 G HN 0.035 nan 8.290 nan 0.000 0.519 13 P HA 0.091 nan 4.420 nan 0.000 0.241 13 P C 0.350 177.637 177.300 -0.021 0.000 1.191 13 P CA -0.126 62.967 63.100 -0.013 0.000 0.771 13 P CB 0.002 31.697 31.700 -0.009 0.000 0.929 14 V N 2.008 121.905 119.914 -0.029 0.000 2.599 14 V HA 0.115 4.236 4.120 0.001 0.000 0.300 14 V C 0.511 176.587 176.094 -0.030 0.000 1.034 14 V CA 0.470 62.745 62.300 -0.042 0.000 1.115 14 V CB -0.767 31.022 31.823 -0.058 0.000 0.934 14 V HN 0.311 nan 8.190 nan 0.000 0.485 15 Q N 3.535 123.317 119.800 -0.029 0.000 2.594 15 Q HA 0.738 5.079 4.340 0.001 0.000 0.278 15 Q C -0.701 175.289 176.000 -0.017 0.000 0.961 15 Q CA -0.511 55.281 55.803 -0.018 0.000 0.844 15 Q CB 2.125 30.855 28.738 -0.013 0.000 1.475 15 Q HN 1.002 nan 8.270 nan 0.000 0.389 16 G N 0.707 109.502 108.800 -0.008 0.000 2.349 16 G HA2 0.525 4.485 3.960 0.001 0.000 0.294 16 G HA3 0.525 4.485 3.960 0.001 0.000 0.294 16 G C -1.826 173.072 174.900 -0.004 0.000 1.380 16 G CA -0.783 44.311 45.100 -0.010 0.000 0.811 16 G HN 0.584 nan 8.290 nan 0.000 0.519 17 I N 0.681 121.241 120.570 -0.016 0.000 2.533 17 I HA 0.479 4.650 4.170 0.001 0.000 0.290 17 I C -0.895 175.179 176.117 -0.071 0.000 1.056 17 I CA -0.878 60.405 61.300 -0.028 0.000 1.057 17 I CB 2.018 40.001 38.000 -0.029 0.000 1.240 17 I HN 0.187 nan 8.210 nan 0.000 0.423 18 I N 4.769 125.289 120.570 -0.083 0.000 2.545 18 I HA 0.384 4.555 4.170 0.001 0.000 0.292 18 I C -0.655 175.245 176.117 -0.362 0.000 1.040 18 I CA -0.716 60.460 61.300 -0.207 0.000 1.068 18 I CB 1.959 39.920 38.000 -0.065 0.000 1.251 18 I HN 0.584 nan 8.210 nan 0.000 0.424 19 N N 4.815 123.034 118.700 -0.802 0.000 2.314 19 N HA 0.681 5.422 4.740 0.001 0.000 0.304 19 N C -1.466 173.345 175.510 -1.165 0.000 1.073 19 N CA -0.371 52.079 53.050 -1.001 0.000 0.822 19 N CB 2.005 39.493 38.487 -1.665 0.000 1.280 19 N HN 0.237 nan 8.380 nan 0.000 0.489 20 F N 0.468 120.133 119.950 -0.476 0.000 2.529 20 F HA 0.456 4.984 4.527 0.001 0.000 0.320 20 F C 0.088 175.856 175.800 -0.053 0.000 1.118 20 F CA -0.670 57.213 58.000 -0.195 0.000 0.915 20 F CB 1.927 40.872 39.000 -0.091 0.000 1.161 20 F HN 0.310 nan 8.300 nan 0.000 0.445 21 E N 2.455 122.832 120.200 0.296 0.000 2.308 21 E HA 0.278 4.629 4.350 0.001 0.000 0.275 21 E C -1.751 174.995 176.600 0.243 0.000 0.890 21 E CA -0.656 55.926 56.400 0.305 0.000 0.754 21 E CB 2.107 32.081 29.700 0.458 0.000 1.207 21 E HN 0.731 nan 8.360 nan 0.000 0.426 22 Q N 4.595 124.499 119.800 0.172 0.000 2.695 22 Q HA 0.218 4.558 4.340 0.001 0.000 0.246 22 Q C -0.084 175.974 176.000 0.097 0.000 0.961 22 Q CA -0.236 55.645 55.803 0.131 0.000 0.708 22 Q CB 0.870 29.677 28.738 0.115 0.000 1.282 22 Q HN 0.550 nan 8.270 nan 0.000 0.482 23 K N 0.669 121.122 120.400 0.089 0.000 2.103 23 K HA -0.083 4.238 4.320 0.001 0.000 0.207 23 K C 0.213 176.843 176.600 0.051 0.000 1.048 23 K CA 1.018 57.344 56.287 0.066 0.000 0.930 23 K CB 0.274 32.806 32.500 0.053 0.000 0.716 23 K HN 0.371 nan 8.250 nan 0.000 0.444 24 E N 0.532 120.761 120.200 0.049 0.000 2.227 24 E HA 0.238 4.589 4.350 0.001 0.000 0.268 24 E C -0.926 175.696 176.600 0.037 0.000 0.907 24 E CA -0.523 55.899 56.400 0.037 0.000 0.786 24 E CB 2.013 31.731 29.700 0.030 0.000 1.191 24 E HN -0.127 nan 8.360 nan 0.000 0.411 25 S N 1.955 117.671 115.700 0.028 0.000 2.558 25 S HA -0.062 4.409 4.470 0.001 0.000 0.293 25 S C 1.088 175.700 174.600 0.020 0.000 1.292 25 S CA 0.659 58.872 58.200 0.022 0.000 1.063 25 S CB -0.039 63.169 63.200 0.014 0.000 0.831 25 S HN 0.719 nan 8.310 nan 0.000 0.499 26 N N 0.539 119.251 118.700 0.019 0.000 2.927 26 N HA -0.164 4.577 4.740 0.001 0.000 0.215 26 N C 0.485 176.013 175.510 0.030 0.000 0.868 26 N CA 1.796 54.855 53.050 0.014 0.000 1.075 26 N CB -1.634 36.855 38.487 0.004 0.000 0.989 26 N HN 0.771 nan 8.380 nan 0.000 0.609 27 G N -0.233 108.589 108.800 0.037 0.000 2.647 27 G HA2 0.384 4.345 3.960 0.001 0.000 0.271 27 G HA3 0.384 4.345 3.960 0.001 0.000 0.271 27 G C -2.369 172.568 174.900 0.062 0.000 1.300 27 G CA -0.184 44.944 45.100 0.045 0.000 0.997 27 G HN 0.313 nan 8.290 nan 0.000 0.533 28 P HA 0.339 nan 4.420 nan 0.000 0.276 28 P C -0.633 176.733 177.300 0.110 0.000 1.244 28 P CA -0.514 62.636 63.100 0.084 0.000 0.801 28 P CB 1.291 33.034 31.700 0.072 0.000 1.006 29 V N 2.631 122.627 119.914 0.136 0.000 2.370 29 V HA 0.248 4.369 4.120 0.001 0.000 0.283 29 V C 0.453 176.663 176.094 0.193 0.000 1.023 29 V CA -0.575 61.835 62.300 0.184 0.000 0.857 29 V CB 0.810 32.769 31.823 0.226 0.000 0.985 29 V HN 0.405 nan 8.190 nan 0.000 0.443 30 K N 3.730 124.267 120.400 0.227 0.000 2.258 30 K HA 0.573 4.894 4.320 0.001 0.000 0.284 30 K C -0.917 175.874 176.600 0.319 0.000 1.051 30 K CA -0.357 56.089 56.287 0.266 0.000 0.923 30 K CB 1.611 34.269 32.500 0.264 0.000 1.046 30 K HN 0.466 nan 8.250 nan 0.000 0.474 31 V N 4.154 124.194 119.914 0.209 0.000 2.448 31 V HA 0.519 4.640 4.120 0.001 0.000 0.295 31 V C -0.996 175.173 176.094 0.125 0.000 1.025 31 V CA -0.816 61.450 62.300 -0.057 0.000 0.859 31 V CB 0.463 32.225 31.823 -0.102 0.000 0.988 31 V HN 0.928 nan 8.190 nan 0.000 0.431 32 W N 3.536 124.707 121.300 -0.215 0.000 3.479 32 W HA 0.896 5.556 4.660 -0.000 0.000 0.304 32 W C -0.317 176.127 176.519 -0.126 0.000 1.243 32 W CA -0.156 57.108 57.345 -0.134 0.000 1.202 32 W CB 1.147 30.555 29.460 -0.087 0.000 1.346 32 W HN 0.938 nan 8.180 nan 0.000 0.539 33 G N 0.561 109.364 108.800 0.005 0.000 2.348 33 G HA2 0.511 4.471 3.960 0.001 0.000 0.296 33 G HA3 0.511 4.471 3.960 0.001 0.000 0.296 33 G C -1.805 173.090 174.900 -0.009 0.000 1.258 33 G CA -0.394 44.675 45.100 -0.052 0.000 0.868 33 G HN 0.857 nan 8.290 nan 0.000 0.488 34 S N -1.102 114.582 115.700 -0.028 0.000 2.549 34 S HA 0.810 5.281 4.470 0.001 0.000 0.280 34 S C -1.112 173.461 174.600 -0.045 0.000 1.109 34 S CA -0.624 57.559 58.200 -0.029 0.000 0.905 34 S CB 1.067 64.265 63.200 -0.004 0.000 1.081 34 S HN 0.603 nan 8.310 nan 0.000 0.477 35 I N 3.692 124.227 120.570 -0.058 0.000 2.533 35 I HA 0.484 4.654 4.170 0.001 0.000 0.290 35 I C -0.562 175.525 176.117 -0.049 0.000 1.056 35 I CA -0.807 60.458 61.300 -0.057 0.000 1.057 35 I CB 2.271 40.220 38.000 -0.084 0.000 1.240 35 I HN 0.609 nan 8.210 nan 0.000 0.423 36 K N 2.772 123.149 120.400 -0.040 0.000 2.352 36 K HA 0.888 5.208 4.320 0.001 0.000 0.240 36 K C 0.516 177.092 176.600 -0.040 0.000 1.017 36 K CA -0.545 55.722 56.287 -0.033 0.000 0.851 36 K CB 1.912 34.400 32.500 -0.019 0.000 1.261 36 K HN 0.744 nan 8.250 nan 0.000 0.451 37 G N 0.066 108.847 108.800 -0.031 0.000 2.157 37 G HA2 -0.208 3.753 3.960 0.001 0.000 0.239 37 G HA3 -0.208 3.753 3.960 0.001 0.000 0.239 37 G C -0.386 174.486 174.900 -0.048 0.000 0.982 37 G CA 0.070 45.151 45.100 -0.031 0.000 0.650 37 G HN 0.353 nan 8.290 nan 0.000 0.527 38 L N 1.658 122.842 121.223 -0.065 0.000 2.334 38 L HA 0.594 4.934 4.340 0.001 0.000 0.277 38 L C 1.539 178.437 176.870 0.047 0.000 1.075 38 L CA -0.218 54.557 54.840 -0.108 0.000 0.804 38 L CB 1.423 43.344 42.059 -0.230 0.000 1.174 38 L HN 0.348 nan 8.230 nan 0.000 0.438 39 T N -0.211 114.427 114.554 0.140 0.000 2.906 39 T HA -0.029 4.322 4.350 0.001 0.000 0.320 39 T C 0.177 175.010 174.700 0.221 0.000 1.088 39 T CA -0.445 61.759 62.100 0.173 0.000 1.120 39 T CB 0.605 69.582 68.868 0.180 0.000 1.000 39 T HN 0.690 nan 8.240 nan 0.000 0.550 40 E N 1.512 121.776 120.200 0.108 0.000 2.376 40 E HA 0.461 4.812 4.350 0.001 0.000 0.266 40 E C 0.614 177.233 176.600 0.031 0.000 1.009 40 E CA 0.495 56.939 56.400 0.073 0.000 0.902 40 E CB -0.244 29.478 29.700 0.035 0.000 0.972 40 E HN 1.103 nan 8.360 nan 0.000 0.439 41 G N 2.611 111.414 108.800 0.004 0.000 2.270 41 G HA2 -0.031 3.929 3.960 0.001 0.000 0.268 41 G HA3 -0.031 3.929 3.960 0.001 0.000 0.268 41 G C -1.689 173.121 174.900 -0.150 0.000 1.312 41 G CA -0.699 44.350 45.100 -0.085 0.000 1.050 41 G HN 0.470 nan 8.290 nan 0.000 0.474 42 L N 1.595 122.672 121.223 -0.242 0.000 2.309 42 L HA 0.704 5.044 4.340 0.001 0.000 0.282 42 L C -0.054 176.594 176.870 -0.371 0.000 1.036 42 L CA -0.558 54.163 54.840 -0.198 0.000 0.806 42 L CB 1.655 43.658 42.059 -0.092 0.000 1.220 42 L HN 0.614 nan 8.230 nan 0.000 0.429 43 H N 1.481 120.575 119.070 0.040 0.000 2.600 43 H HA 0.397 4.954 4.556 0.001 0.000 0.357 43 H C -0.019 175.390 175.328 0.134 0.000 1.106 43 H CA -0.865 55.240 56.048 0.096 0.000 1.193 43 H CB 1.929 31.746 29.762 0.093 0.000 1.594 43 H HN 0.739 nan 8.280 nan 0.000 0.526 44 G N 1.423 110.416 108.800 0.320 0.000 2.353 44 G HA2 0.144 4.104 3.960 0.001 0.000 0.239 44 G HA3 0.144 4.104 3.960 0.001 0.000 0.239 44 G C -0.907 174.214 174.900 0.369 0.000 1.295 44 G CA 0.124 45.394 45.100 0.282 0.000 0.884 44 G HN 0.399 nan 8.290 nan 0.000 0.537 45 F N 3.058 122.830 119.950 -0.296 0.000 2.810 45 F HA 0.448 4.975 4.527 0.001 0.000 0.373 45 F C -0.571 175.033 175.800 -0.327 0.000 1.174 45 F CA -1.134 56.778 58.000 -0.147 0.000 1.141 45 F CB 0.816 39.766 39.000 -0.084 0.000 1.420 45 F HN 0.559 nan 8.300 nan 0.000 0.518 46 H N 2.308 121.390 119.070 0.019 0.000 2.690 46 H HA 0.639 5.196 4.556 0.001 0.000 0.368 46 H C -1.018 174.289 175.328 -0.034 0.000 1.150 46 H CA -1.142 54.869 56.048 -0.061 0.000 1.174 46 H CB 2.218 31.967 29.762 -0.021 0.000 1.684 46 H HN 0.148 nan 8.280 nan 0.000 0.538 47 V N 3.890 123.829 119.914 0.040 0.000 2.368 47 V HA 0.098 4.218 4.120 0.001 0.000 0.266 47 V C 0.289 176.428 176.094 0.075 0.000 1.045 47 V CA -0.404 61.929 62.300 0.056 0.000 0.899 47 V CB -0.297 31.542 31.823 0.028 0.000 1.006 47 V HN 0.744 nan 8.190 nan 0.000 0.470 48 H N 2.761 121.873 119.070 0.070 0.000 2.508 48 H HA 0.199 4.756 4.556 0.001 0.000 0.358 48 H C 0.980 176.239 175.328 -0.115 0.000 1.212 48 H CA -0.294 55.779 56.048 0.041 0.000 1.356 48 H CB 1.994 31.783 29.762 0.046 0.000 1.525 48 H HN 0.705 nan 8.280 nan 0.000 0.578 49 E N 1.318 121.428 120.200 -0.150 0.000 2.077 49 E HA -0.105 4.246 4.350 0.001 0.000 0.193 49 E C -0.465 175.774 176.600 -0.603 0.000 0.989 49 E CA 1.036 57.134 56.400 -0.502 0.000 0.800 49 E CB 0.255 29.378 29.700 -0.962 0.000 0.746 49 E HN 0.245 nan 8.360 nan 0.000 0.452 50 F N -1.033 118.916 119.950 -0.001 0.000 2.480 50 F HA 0.429 4.957 4.527 0.001 0.000 0.329 50 F C 1.098 176.865 175.800 -0.054 0.000 1.091 50 F CA -0.829 57.149 58.000 -0.038 0.000 0.972 50 F CB 1.651 40.642 39.000 -0.015 0.000 1.150 50 F HN -0.148 nan 8.300 nan 0.000 0.467 51 G N 0.454 109.329 108.800 0.125 0.000 3.332 51 G HA2 -0.037 3.923 3.960 0.001 0.000 0.242 51 G HA3 -0.037 3.923 3.960 0.001 0.000 0.242 51 G C -0.311 174.617 174.900 0.046 0.000 1.276 51 G CA -0.090 45.033 45.100 0.039 0.000 0.988 51 G HN 0.499 nan 8.290 nan 0.000 0.517 52 D N 0.227 120.681 120.400 0.089 0.000 2.313 52 D HA 0.153 4.794 4.640 0.001 0.000 0.239 52 D C 0.060 176.372 176.300 0.021 0.000 1.142 52 D CA -0.280 53.739 54.000 0.032 0.000 0.847 52 D CB 0.897 41.696 40.800 -0.001 0.000 1.082 52 D HN 0.089 nan 8.370 nan 0.000 0.480 53 N N 1.212 119.911 118.700 -0.003 0.000 2.365 53 N HA -0.005 4.735 4.740 0.001 0.000 0.257 53 N C 1.188 176.689 175.510 -0.016 0.000 1.287 53 N CA -0.004 53.041 53.050 -0.010 0.000 0.882 53 N CB 0.598 39.077 38.487 -0.012 0.000 1.250 53 N HN 0.348 nan 8.380 nan 0.000 0.507 54 T N -3.397 111.146 114.554 -0.020 0.000 2.995 54 T HA 0.048 4.399 4.350 0.001 0.000 0.269 54 T C 1.177 175.865 174.700 -0.021 0.000 1.091 54 T CA 0.831 62.918 62.100 -0.023 0.000 1.128 54 T CB 0.091 68.941 68.868 -0.030 0.000 0.891 54 T HN 0.085 nan 8.240 nan 0.000 0.492 55 A N 0.367 123.175 122.820 -0.020 0.000 2.676 55 A HA 0.750 5.071 4.320 0.001 0.000 0.297 55 A C 1.212 178.785 177.584 -0.019 0.000 1.132 55 A CA 0.045 52.071 52.037 -0.018 0.000 0.972 55 A CB -0.746 18.243 19.000 -0.018 0.000 1.197 55 A HN 1.189 nan 8.150 nan 0.000 0.524 56 G N -0.946 107.842 108.800 -0.020 0.000 2.562 56 G HA2 -0.299 3.662 3.960 0.001 0.000 0.250 56 G HA3 -0.299 3.662 3.960 0.001 0.000 0.250 56 G C 0.978 175.858 174.900 -0.034 0.000 1.269 56 G CA -0.110 44.975 45.100 -0.025 0.000 0.919 56 G HN 0.738 nan 8.290 nan 0.000 0.574 57 c N 0.703 119.273 118.600 -0.050 0.000 2.437 57 c HA 0.093 4.663 4.570 0.001 0.000 0.283 57 c C 3.147 177.183 174.090 -0.090 0.000 1.424 57 c CA 1.905 58.184 56.329 -0.083 0.000 1.782 57 c CB -1.720 40.724 42.510 -0.111 0.000 1.833 57 c HN 0.852 nan 8.230 nan 0.000 0.532 58 T N 1.554 116.076 114.554 -0.054 0.000 2.684 58 T HA -0.171 4.179 4.350 0.001 0.000 0.267 58 T C 1.766 176.457 174.700 -0.014 0.000 1.036 58 T CA 2.076 64.155 62.100 -0.035 0.000 1.148 58 T CB -0.455 68.402 68.868 -0.018 0.000 0.863 58 T HN 0.745 nan 8.240 nan 0.000 0.436 59 S N 1.380 117.077 115.700 -0.005 0.000 2.660 59 S HA 0.348 4.819 4.470 0.001 0.000 0.228 59 S C 1.960 176.611 174.600 0.086 0.000 0.966 59 S CA 0.321 58.535 58.200 0.023 0.000 0.940 59 S CB -0.376 62.823 63.200 -0.003 0.000 0.773 59 S HN 0.518 nan 8.310 nan 0.000 0.535 60 A N 1.264 124.120 122.820 0.060 0.000 2.119 60 A HA 0.536 4.856 4.320 0.001 0.000 0.216 60 A C 1.553 179.272 177.584 0.224 0.000 1.152 60 A CA 0.580 52.678 52.037 0.102 0.000 0.708 60 A CB -1.013 17.956 19.000 -0.051 0.000 0.805 60 A HN 1.366 nan 8.150 nan 0.000 0.460 61 G N -1.105 107.833 108.800 0.231 0.000 2.568 61 G HA2 -0.075 3.886 3.960 0.001 0.000 0.222 61 G HA3 -0.075 3.886 3.960 0.001 0.000 0.222 61 G C -3.076 171.945 174.900 0.202 0.000 1.321 61 G CA -0.277 44.977 45.100 0.256 0.000 0.893 61 G HN 0.458 nan 8.290 nan 0.000 0.569 62 P HA 0.466 nan 4.420 nan 0.000 0.284 62 P C -0.192 177.040 177.300 -0.115 0.000 1.287 62 P CA -0.711 62.377 63.100 -0.019 0.000 0.824 62 P CB 0.293 31.915 31.700 -0.129 0.000 1.180 63 H N -0.814 118.058 119.070 -0.331 0.000 3.092 63 H HA -0.060 4.496 4.556 0.001 0.000 0.332 63 H C -0.063 175.088 175.328 -0.296 0.000 1.029 63 H CA -0.314 55.446 56.048 -0.479 0.000 1.376 63 H CB -0.176 29.337 29.762 -0.415 0.000 1.329 63 H HN 0.296 nan 8.280 nan 0.000 0.598 64 F N 3.623 123.447 119.950 -0.211 0.000 2.494 64 F HA 0.088 4.615 4.527 0.001 0.000 0.369 64 F C -0.094 175.589 175.800 -0.195 0.000 1.098 64 F CA -0.663 57.211 58.000 -0.210 0.000 1.154 64 F CB -0.100 38.801 39.000 -0.164 0.000 1.103 64 F HN 0.484 nan 8.300 nan 0.000 0.549 65 N N 6.969 125.300 118.700 -0.615 0.000 2.710 65 N HA 0.370 5.111 4.740 0.001 0.000 0.244 65 N C -2.721 172.484 175.510 -0.508 0.000 1.321 65 N CA -1.299 51.396 53.050 -0.591 0.000 0.758 65 N CB 0.581 38.814 38.487 -0.424 0.000 1.284 65 N HN 0.254 nan 8.380 nan 0.000 0.530 80 H N 0.146 119.151 119.070 -0.109 0.000 2.629 80 H HA 0.126 4.682 4.556 0.001 0.000 0.357 80 H C 1.075 176.286 175.328 -0.194 0.000 1.121 80 H CA -0.481 55.471 56.048 -0.160 0.000 1.406 80 H CB 1.584 31.263 29.762 -0.138 0.000 1.456 80 H HN 0.318 nan 8.280 nan 0.000 0.579 81 V N 2.580 122.383 119.914 -0.184 0.000 2.568 81 V HA -0.194 3.926 4.120 0.001 0.000 0.253 81 V C 2.051 178.097 176.094 -0.079 0.000 1.072 81 V CA 2.251 64.390 62.300 -0.267 0.000 1.084 81 V CB -0.544 30.900 31.823 -0.632 0.000 0.676 81 V HN 1.056 nan 8.190 nan 0.000 0.469 82 G N -1.096 107.691 108.800 -0.022 0.000 3.233 82 G HA2 0.036 3.996 3.960 0.001 0.000 0.234 82 G HA3 0.036 3.996 3.960 0.001 0.000 0.234 82 G C -0.016 174.898 174.900 0.023 0.000 1.137 82 G CA -0.251 44.883 45.100 0.057 0.000 0.763 82 G HN 0.431 nan 8.290 nan 0.000 0.549 83 D N 1.335 121.747 120.400 0.020 0.000 2.359 83 D HA 0.147 4.787 4.640 0.001 0.000 0.250 83 D C 1.057 177.343 176.300 -0.022 0.000 1.264 83 D CA 0.029 54.053 54.000 0.040 0.000 0.911 83 D CB 1.390 42.175 40.800 -0.024 0.000 1.056 83 D HN 0.142 nan 8.370 nan 0.000 0.499 84 L N 1.457 122.627 121.223 -0.087 0.000 2.685 84 L HA 0.209 4.549 4.340 0.001 0.000 0.233 84 L C 1.649 178.542 176.870 0.038 0.000 1.173 84 L CA -0.261 54.579 54.840 -0.001 0.000 0.961 84 L CB -0.362 41.703 42.059 0.011 0.000 1.217 84 L HN 0.555 nan 8.230 nan 0.000 0.478 85 G N 1.041 109.805 108.800 -0.060 0.000 2.536 85 G HA2 -0.270 3.690 3.960 0.001 0.000 0.277 85 G HA3 -0.270 3.690 3.960 0.001 0.000 0.277 85 G C -0.079 174.808 174.900 -0.022 0.000 1.155 85 G CA -0.168 44.917 45.100 -0.026 0.000 0.960 85 G HN 0.340 nan 8.290 nan 0.000 0.544 86 N N -0.350 118.372 118.700 0.036 0.000 2.405 86 N HA 0.669 5.410 4.740 0.001 0.000 0.285 86 N C -0.352 175.156 175.510 -0.003 0.000 1.262 86 N CA 0.297 53.373 53.050 0.044 0.000 0.773 86 N CB 2.391 40.892 38.487 0.023 0.000 1.490 86 N HN 1.343 nan 8.380 nan 0.000 0.486 87 V N -2.078 117.813 119.914 -0.038 0.000 2.960 87 V HA 0.767 4.887 4.120 0.001 0.000 0.315 87 V C -0.250 175.829 176.094 -0.025 0.000 1.087 87 V CA -0.547 61.671 62.300 -0.136 0.000 0.982 87 V CB 1.725 33.323 31.823 -0.375 0.000 1.039 87 V HN 0.586 nan 8.190 nan 0.000 0.437 88 T N 2.734 117.266 114.554 -0.037 0.000 2.791 88 T HA 0.748 5.099 4.350 0.001 0.000 0.288 88 T C 0.003 174.714 174.700 0.018 0.000 0.999 88 T CA 0.093 62.193 62.100 0.000 0.000 0.952 88 T CB 1.149 70.006 68.868 -0.018 0.000 0.938 88 T HN 1.321 nan 8.240 nan 0.000 0.444 89 A N 3.687 126.551 122.820 0.072 0.000 2.320 89 A HA 0.575 4.896 4.320 0.001 0.000 0.287 89 A C 0.474 178.080 177.584 0.036 0.000 1.181 89 A CA -0.859 51.217 52.037 0.065 0.000 0.831 89 A CB 0.025 19.106 19.000 0.136 0.000 1.102 89 A HN 0.884 nan 8.150 nan 0.000 0.513 90 D N 1.977 122.387 120.400 0.017 0.000 2.356 90 D HA 0.052 4.693 4.640 0.001 0.000 0.258 90 D C 1.138 177.447 176.300 0.015 0.000 1.279 90 D CA -0.060 53.947 54.000 0.010 0.000 1.016 90 D CB 0.411 41.212 40.800 0.003 0.000 1.107 90 D HN 0.513 nan 8.370 nan 0.000 0.544 91 K N -1.181 119.225 120.400 0.010 0.000 2.442 91 K HA -0.116 4.205 4.320 0.001 0.000 0.198 91 K C -0.186 176.421 176.600 0.012 0.000 1.044 91 K CA 0.960 57.253 56.287 0.010 0.000 0.948 91 K CB -0.234 32.270 32.500 0.006 0.000 0.762 91 K HN 0.306 nan 8.250 nan 0.000 0.472 92 D N 0.634 121.040 120.400 0.010 0.000 2.525 92 D HA 0.229 4.869 4.640 0.001 0.000 0.229 92 D C 0.198 176.504 176.300 0.009 0.000 1.202 92 D CA 0.377 54.382 54.000 0.008 0.000 0.828 92 D CB 0.898 41.700 40.800 0.004 0.000 1.008 92 D HN 0.262 nan 8.370 nan 0.000 0.493 93 A N -0.434 122.396 122.820 0.017 0.000 2.861 93 A HA -0.216 4.104 4.320 0.001 0.000 0.261 93 A C 0.393 177.980 177.584 0.005 0.000 1.351 93 A CA 0.633 52.682 52.037 0.019 0.000 0.904 93 A CB -1.941 17.066 19.000 0.012 0.000 1.076 93 A HN 0.216 nan 8.150 nan 0.000 0.729 94 V N 0.158 120.073 119.914 0.003 0.000 2.347 94 V HA 0.648 4.769 4.120 0.001 0.000 0.280 94 V C 0.638 176.724 176.094 -0.013 0.000 1.021 94 V CA -0.126 62.168 62.300 -0.009 0.000 0.847 94 V CB 1.262 33.081 31.823 -0.008 0.000 0.990 94 V HN 1.307 nan 8.190 nan 0.000 0.444 95 A N 3.652 126.454 122.820 -0.030 0.000 2.276 95 A HA 0.504 4.825 4.320 0.001 0.000 0.300 95 A C -0.158 177.389 177.584 -0.062 0.000 1.235 95 A CA -0.345 51.664 52.037 -0.047 0.000 0.867 95 A CB 0.293 19.248 19.000 -0.075 0.000 1.137 95 A HN 0.751 nan 8.150 nan 0.000 0.527 96 D N 3.133 123.503 120.400 -0.050 0.000 2.427 96 D HA 0.384 5.024 4.640 0.001 0.000 0.226 96 D C -0.732 175.538 176.300 -0.051 0.000 1.076 96 D CA 0.022 54.000 54.000 -0.037 0.000 0.849 96 D CB 1.429 42.221 40.800 -0.014 0.000 1.052 96 D HN 0.200 nan 8.370 nan 0.000 0.515 97 V N 2.694 122.569 119.914 -0.065 0.000 2.432 97 V HA 0.345 4.465 4.120 0.001 0.000 0.275 97 V C 0.489 176.596 176.094 0.022 0.000 1.043 97 V CA -0.341 61.906 62.300 -0.089 0.000 0.925 97 V CB 1.379 33.084 31.823 -0.197 0.000 0.985 97 V HN 0.488 nan 8.190 nan 0.000 0.466 98 S N 5.788 121.501 115.700 0.021 0.000 2.775 98 S HA 0.689 5.160 4.470 0.001 0.000 0.277 98 S C -0.893 173.742 174.600 0.057 0.000 1.156 98 S CA -0.401 57.844 58.200 0.075 0.000 1.081 98 S CB 0.297 63.521 63.200 0.041 0.000 1.054 98 S HN 0.580 nan 8.310 nan 0.000 0.482 99 I N 2.736 123.361 120.570 0.092 0.000 3.002 99 I HA 0.567 4.737 4.170 0.001 0.000 0.310 99 I C -0.459 175.721 176.117 0.105 0.000 1.087 99 I CA -0.721 60.634 61.300 0.091 0.000 1.017 99 I CB 2.372 40.447 38.000 0.125 0.000 1.226 99 I HN 0.564 nan 8.210 nan 0.000 0.443 100 E N 3.049 123.304 120.200 0.092 0.000 2.528 100 E HA 0.245 4.595 4.350 0.001 0.000 0.277 100 E C -1.849 174.805 176.600 0.090 0.000 0.980 100 E CA -0.457 56.001 56.400 0.096 0.000 0.796 100 E CB 1.399 31.142 29.700 0.072 0.000 1.427 100 E HN 0.565 nan 8.360 nan 0.000 0.394 101 D N 1.149 121.615 120.400 0.110 0.000 2.228 101 D HA 0.370 5.010 4.640 0.001 0.000 0.247 101 D C -0.060 176.300 176.300 0.100 0.000 0.995 101 D CA -0.436 53.624 54.000 0.100 0.000 0.903 101 D CB 1.732 42.599 40.800 0.112 0.000 1.205 101 D HN 0.191 nan 8.370 nan 0.000 0.459 102 S N 0.719 116.470 115.700 0.085 0.000 2.603 102 S HA 0.096 4.566 4.470 0.001 0.000 0.232 102 S C 1.309 175.969 174.600 0.099 0.000 1.016 102 S CA -0.369 57.882 58.200 0.084 0.000 0.976 102 S CB 0.673 63.911 63.200 0.063 0.000 0.921 102 S HN 0.363 nan 8.310 nan 0.000 0.516 103 V N 2.632 122.610 119.914 0.106 0.000 2.426 103 V HA 0.165 4.285 4.120 0.001 0.000 0.242 103 V C 1.211 177.424 176.094 0.200 0.000 1.036 103 V CA 0.602 62.984 62.300 0.137 0.000 1.044 103 V CB -0.404 31.453 31.823 0.058 0.000 0.688 103 V HN 0.564 nan 8.190 nan 0.000 0.462 104 I N -1.317 119.346 120.570 0.155 0.000 3.194 104 I HA 0.458 4.629 4.170 0.001 0.000 0.283 104 I C 0.123 176.348 176.117 0.180 0.000 1.199 104 I CA 0.429 61.839 61.300 0.184 0.000 1.328 104 I CB 0.783 38.881 38.000 0.164 0.000 1.404 104 I HN 0.130 nan 8.210 nan 0.000 0.618 105 S N 1.848 117.645 115.700 0.162 0.000 2.537 105 S HA 0.460 4.930 4.470 0.001 0.000 0.271 105 S C 0.042 174.678 174.600 0.059 0.000 1.148 105 S CA -0.804 57.462 58.200 0.112 0.000 0.868 105 S CB 1.594 64.854 63.200 0.099 0.000 1.115 105 S HN 0.692 nan 8.310 nan 0.000 0.461 106 L N 2.436 123.685 121.223 0.043 0.000 2.567 106 L HA 0.283 4.623 4.340 0.001 0.000 0.225 106 L C 0.696 177.566 176.870 0.001 0.000 1.119 106 L CA 0.286 55.127 54.840 0.001 0.000 0.871 106 L CB 0.079 42.152 42.059 0.024 0.000 1.036 106 L HN 0.693 nan 8.230 nan 0.000 0.459 107 S N -1.462 114.249 115.700 0.018 0.000 2.570 107 S HA 0.755 5.225 4.470 0.001 0.000 0.270 107 S C -0.141 174.466 174.600 0.012 0.000 1.149 107 S CA -0.007 58.200 58.200 0.011 0.000 0.837 107 S CB 2.334 65.541 63.200 0.011 0.000 1.124 107 S HN 0.344 nan 8.310 nan 0.000 0.465 108 G N 2.281 111.084 108.800 0.006 0.000 2.512 108 G HA2 -0.198 3.762 3.960 0.001 0.000 0.240 108 G HA3 -0.198 3.762 3.960 0.001 0.000 0.240 108 G C 0.080 174.976 174.900 -0.007 0.000 1.246 108 G CA 0.550 45.645 45.100 -0.009 0.000 0.919 108 G HN 0.765 nan 8.290 nan 0.000 0.577 109 D N 0.240 120.594 120.400 -0.077 0.000 2.123 109 D HA -0.038 4.603 4.640 0.001 0.000 0.196 109 D C 1.552 177.870 176.300 0.031 0.000 0.992 109 D CA 1.838 55.769 54.000 -0.115 0.000 0.833 109 D CB -0.244 40.358 40.800 -0.330 0.000 0.954 109 D HN 0.648 nan 8.370 nan 0.000 0.455 110 H N -0.864 118.259 119.070 0.088 0.000 2.539 110 H HA 0.292 4.848 4.556 0.001 0.000 0.293 110 H C -0.052 175.393 175.328 0.195 0.000 1.156 110 H CA -0.987 55.160 56.048 0.165 0.000 1.012 110 H CB 0.213 30.034 29.762 0.099 0.000 1.600 110 H HN -0.001 nan 8.280 nan 0.000 0.538 111 C N 1.950 121.377 119.300 0.211 0.000 2.611 111 C HA 0.032 4.493 4.460 0.001 0.000 0.416 111 C C 1.912 176.889 174.990 -0.023 0.000 1.366 111 C CA 0.032 59.094 59.018 0.073 0.000 1.761 111 C CB -1.159 26.593 27.740 0.020 0.000 2.619 111 C HN 0.855 nan 8.230 nan 0.000 0.606 112 I N 4.766 125.259 120.570 -0.129 0.000 4.154 112 I HA 0.352 4.523 4.170 0.001 0.000 0.334 112 I C 0.217 176.138 176.117 -0.326 0.000 1.371 112 I CA -0.266 60.852 61.300 -0.304 0.000 1.110 112 I CB -0.360 37.490 38.000 -0.250 0.000 1.085 112 I HN 0.334 nan 8.210 nan 0.000 0.398 113 I N 3.381 123.807 120.570 -0.239 0.000 2.752 113 I HA 0.150 4.321 4.170 0.001 0.000 0.287 113 I C 1.575 177.583 176.117 -0.181 0.000 1.188 113 I CA 1.339 62.516 61.300 -0.204 0.000 1.427 113 I CB -0.285 37.635 38.000 -0.135 0.000 1.365 113 I HN 0.581 nan 8.210 nan 0.000 0.585 114 G N 5.476 114.185 108.800 -0.152 0.000 2.162 114 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 114 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 114 G C 0.449 175.272 174.900 -0.129 0.000 0.976 114 G CA -0.087 44.946 45.100 -0.113 0.000 0.655 114 G HN 0.647 nan 8.290 nan 0.000 0.533 115 R N -0.693 119.691 120.500 -0.194 0.000 2.923 115 R HA 0.699 5.040 4.340 0.001 0.000 0.252 115 R C -0.618 175.599 176.300 -0.138 0.000 1.130 115 R CA -0.503 55.472 56.100 -0.208 0.000 1.043 115 R CB 1.004 31.062 30.300 -0.404 0.000 1.205 115 R HN 0.116 nan 8.270 nan 0.000 0.495 116 T N 1.748 116.254 114.554 -0.080 0.000 2.824 116 T HA 0.314 4.664 4.350 0.001 0.000 0.280 116 T C -0.838 173.869 174.700 0.012 0.000 0.995 116 T CA -0.591 61.495 62.100 -0.024 0.000 1.009 116 T CB 1.091 69.964 68.868 0.009 0.000 0.955 116 T HN 0.151 nan 8.240 nan 0.000 0.452 117 L N 5.000 126.228 121.223 0.008 0.000 2.289 117 L HA 0.713 5.053 4.340 0.001 0.000 0.285 117 L C -1.036 175.866 176.870 0.053 0.000 1.049 117 L CA -0.371 54.484 54.840 0.024 0.000 0.804 117 L CB 0.933 43.015 42.059 0.038 0.000 1.195 117 L HN 0.440 nan 8.230 nan 0.000 0.428 118 V N 5.505 125.480 119.914 0.102 0.000 2.588 118 V HA 0.515 4.635 4.120 0.001 0.000 0.304 118 V C -0.582 175.593 176.094 0.135 0.000 1.042 118 V CA -0.857 61.471 62.300 0.046 0.000 0.877 118 V CB 1.830 33.585 31.823 -0.113 0.000 0.996 118 V HN 0.578 nan 8.190 nan 0.000 0.425 119 V N 4.723 124.701 119.914 0.106 0.000 2.398 119 V HA 0.551 4.672 4.120 0.001 0.000 0.286 119 V C -0.203 175.933 176.094 0.070 0.000 1.026 119 V CA -0.137 62.298 62.300 0.226 0.000 0.868 119 V CB 1.089 33.024 31.823 0.186 0.000 0.982 119 V HN 0.922 nan 8.190 nan 0.000 0.443 120 H N 3.747 122.973 119.070 0.261 0.000 2.517 120 H HA 0.286 4.842 4.556 0.001 0.000 0.346 120 H C 0.674 176.160 175.328 0.263 0.000 1.222 120 H CA 0.068 56.264 56.048 0.247 0.000 1.314 120 H CB 1.854 31.803 29.762 0.311 0.000 1.609 120 H HN 0.821 nan 8.280 nan 0.000 0.571 121 E N 1.089 121.503 120.200 0.356 0.000 2.047 121 E HA -0.090 4.261 4.350 0.001 0.000 0.191 121 E C -0.195 176.628 176.600 0.371 0.000 0.987 121 E CA 1.142 57.726 56.400 0.307 0.000 0.799 121 E CB 0.407 30.222 29.700 0.192 0.000 0.752 121 E HN 0.417 nan 8.360 nan 0.000 0.449 122 K N -0.752 119.803 120.400 0.258 0.000 2.307 122 K HA 0.583 4.904 4.320 0.001 0.000 0.239 122 K C -0.793 175.863 176.600 0.093 0.000 1.083 122 K CA -0.524 55.828 56.287 0.108 0.000 0.913 122 K CB 1.566 34.110 32.500 0.073 0.000 1.322 122 K HN 0.080 nan 8.250 nan 0.000 0.514 123 A N 0.519 123.347 122.820 0.012 0.000 2.272 123 A HA 0.251 4.571 4.320 0.001 0.000 0.275 123 A C -0.569 177.051 177.584 0.060 0.000 1.096 123 A CA 0.018 52.067 52.037 0.021 0.000 0.822 123 A CB 0.473 19.456 19.000 -0.028 0.000 1.088 123 A HN 0.700 nan 8.150 nan 0.000 0.495 141 G N 0.080 108.971 108.800 0.150 0.000 2.698 141 G HA2 0.262 4.223 3.960 0.001 0.000 0.225 141 G HA3 0.262 4.223 3.960 0.001 0.000 0.225 141 G C 0.217 175.262 174.900 0.240 0.000 1.345 141 G CA 0.108 45.309 45.100 0.168 0.000 0.871 141 G HN 2.042 nan 8.290 nan 0.000 0.540 142 S N -0.349 115.447 115.700 0.159 0.000 2.554 142 S HA 0.339 4.809 4.470 0.001 0.000 0.290 142 S C 0.609 175.278 174.600 0.115 0.000 1.309 142 S CA 0.757 59.028 58.200 0.118 0.000 1.047 142 S CB 0.453 63.696 63.200 0.073 0.000 0.828 142 S HN 0.848 nan 8.310 nan 0.000 0.509 143 R N 2.299 122.808 120.500 0.014 0.000 2.202 143 R HA 0.320 4.661 4.340 0.001 0.000 0.334 143 R C 0.568 176.823 176.300 -0.075 0.000 1.036 143 R CA -0.439 55.586 56.100 -0.125 0.000 0.878 143 R CB 0.264 30.435 30.300 -0.215 0.000 1.067 143 R HN 0.660 nan 8.270 nan 0.000 0.457 144 L N 1.375 122.561 121.223 -0.062 0.000 2.209 144 L HA 0.173 4.514 4.340 0.001 0.000 0.207 144 L C 0.836 177.677 176.870 -0.048 0.000 1.094 144 L CA 0.584 55.399 54.840 -0.041 0.000 0.790 144 L CB -0.046 41.983 42.059 -0.050 0.000 0.932 144 L HN 0.712 nan 8.230 nan 0.000 0.447 145 A N -1.090 121.696 122.820 -0.057 0.000 2.599 145 A HA 0.584 4.905 4.320 0.001 0.000 0.294 145 A C -1.061 176.502 177.584 -0.035 0.000 1.055 145 A CA -0.541 51.473 52.037 -0.038 0.000 0.683 145 A CB 0.892 19.878 19.000 -0.024 0.000 1.278 145 A HN 0.203 nan 8.150 nan 0.000 0.412 146 c N -1.006 117.579 118.600 -0.024 0.000 3.316 146 c HA 1.076 5.647 4.570 0.001 0.000 0.360 146 c C 0.131 174.221 174.090 -0.001 0.000 1.560 146 c CA -0.231 56.089 56.329 -0.016 0.000 1.229 146 c CB 1.165 43.645 42.510 -0.051 0.000 1.823 146 c HN 2.675 nan 8.230 nan 0.000 0.440 147 G N -0.276 108.526 108.800 0.003 0.000 2.633 147 G HA2 0.559 4.520 3.960 0.001 0.000 0.299 147 G HA3 0.559 4.520 3.960 0.001 0.000 0.299 147 G C -1.630 173.265 174.900 -0.008 0.000 1.501 147 G CA -0.378 44.724 45.100 0.003 0.000 0.887 147 G HN 1.262 nan 8.290 nan 0.000 0.561 148 V N 2.385 122.288 119.914 -0.019 0.000 2.555 148 V HA 0.217 4.337 4.120 0.001 0.000 0.286 148 V C 0.874 176.934 176.094 -0.058 0.000 1.044 148 V CA -0.187 62.089 62.300 -0.040 0.000 1.026 148 V CB 1.150 32.952 31.823 -0.035 0.000 0.981 148 V HN 0.556 nan 8.190 nan 0.000 0.480 149 I N 5.017 125.520 120.570 -0.111 0.000 2.421 149 I HA 0.288 4.459 4.170 0.001 0.000 0.291 149 I C 1.070 177.100 176.117 -0.146 0.000 1.089 149 I CA 0.574 61.769 61.300 -0.175 0.000 1.354 149 I CB 0.228 38.018 38.000 -0.349 0.000 1.413 149 I HN 0.740 nan 8.210 nan 0.000 0.513 150 G N 6.629 115.372 108.800 -0.095 0.000 2.509 150 G HA2 0.676 4.637 3.960 0.001 0.000 0.328 150 G HA3 0.676 4.637 3.960 0.001 0.000 0.328 150 G C -0.449 174.413 174.900 -0.062 0.000 1.194 150 G CA -0.800 44.259 45.100 -0.068 0.000 0.967 150 G HN 0.475 nan 8.290 nan 0.000 0.488 151 I N 1.406 121.950 120.570 -0.044 0.000 2.396 151 I HA 0.379 4.549 4.170 0.001 0.000 0.289 151 I C 0.954 177.067 176.117 -0.008 0.000 1.056 151 I CA -0.209 61.074 61.300 -0.028 0.000 1.365 151 I CB 1.254 39.240 38.000 -0.022 0.000 1.407 151 I HN 0.505 nan 8.210 nan 0.000 0.509 152 A N 6.274 129.098 122.820 0.006 0.000 2.242 152 A HA 0.441 4.761 4.320 0.001 0.000 0.304 152 A C -0.121 177.478 177.584 0.025 0.000 1.100 152 A CA -0.404 51.644 52.037 0.018 0.000 0.860 152 A CB 0.887 19.903 19.000 0.028 0.000 1.168 152 A HN 0.729 nan 8.150 nan 0.000 0.503 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481