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 3ecu_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF 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 0.000 177.610 177.584 0.043 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 T N -1.437 113.151 114.554 0.055 0.000 3.023 2 T HA 0.371 4.721 4.350 0.001 0.000 0.253 2 T C 0.462 175.227 174.700 0.108 0.000 1.038 2 T CA 0.445 62.591 62.100 0.077 0.000 0.962 2 T CB -0.086 68.826 68.868 0.074 0.000 1.018 2 T HN 0.558 nan 8.240 nan 0.000 0.521 3 K N 0.688 121.146 120.400 0.097 0.000 2.426 3 K HA 0.822 5.142 4.320 0.001 0.000 0.251 3 K C -1.252 175.404 176.600 0.094 0.000 0.941 3 K CA -0.850 55.509 56.287 0.120 0.000 0.808 3 K CB 2.605 35.173 32.500 0.114 0.000 1.265 3 K HN 0.245 nan 8.250 nan 0.000 0.432 4 A N 1.095 123.994 122.820 0.131 0.000 2.583 4 A HA 0.854 5.175 4.320 0.001 0.000 0.289 4 A C -1.687 176.018 177.584 0.202 0.000 1.151 4 A CA -0.707 51.392 52.037 0.104 0.000 0.695 4 A CB 2.053 21.051 19.000 -0.004 0.000 1.290 4 A HN 0.401 nan 8.150 nan 0.000 0.419 5 V N -1.282 118.727 119.914 0.159 0.000 3.204 5 V HA 0.632 4.753 4.120 0.001 0.000 0.298 5 V C -1.656 174.515 176.094 0.128 0.000 1.328 5 V CA -0.257 62.128 62.300 0.141 0.000 1.035 5 V CB 1.838 33.672 31.823 0.019 0.000 1.095 5 V HN 1.714 nan 8.190 nan 0.000 0.442 6 C N 4.388 123.769 119.300 0.134 0.000 2.608 6 C HA 0.767 5.228 4.460 0.001 0.000 0.325 6 C C -0.856 174.160 174.990 0.043 0.000 1.147 6 C CA -0.351 58.724 59.018 0.095 0.000 1.359 6 C CB 1.127 28.972 27.740 0.175 0.000 1.912 6 C HN 0.794 nan 8.230 nan 0.000 0.466 7 V N 7.134 127.058 119.914 0.018 0.000 2.333 7 V HA 0.396 4.517 4.120 0.001 0.000 0.274 7 V C -0.373 175.722 176.094 0.002 0.000 1.028 7 V CA -0.468 61.835 62.300 0.004 0.000 0.851 7 V CB 1.030 32.852 31.823 -0.003 0.000 1.000 7 V HN 0.613 nan 8.190 nan 0.000 0.456 8 L N 6.482 127.708 121.223 0.005 0.000 2.305 8 L HA 0.641 4.982 4.340 0.001 0.000 0.281 8 L C 0.236 177.097 176.870 -0.015 0.000 1.085 8 L CA 0.113 54.952 54.840 -0.002 0.000 0.813 8 L CB 0.725 42.791 42.059 0.011 0.000 1.157 8 L HN 0.561 nan 8.230 nan 0.000 0.436 9 K N 1.546 121.932 120.400 -0.025 0.000 2.551 9 K HA 0.821 5.142 4.320 0.001 0.000 0.269 9 K C -0.394 176.184 176.600 -0.036 0.000 0.949 9 K CA -0.648 55.623 56.287 -0.027 0.000 0.849 9 K CB 2.913 35.400 32.500 -0.022 0.000 1.411 9 K HN 0.734 nan 8.250 nan 0.000 0.432 10 G N 0.053 108.831 108.800 -0.036 0.000 2.650 10 G HA2 0.203 4.164 3.960 0.001 0.000 0.310 10 G HA3 0.203 4.164 3.960 0.001 0.000 0.310 10 G C -0.692 174.189 174.900 -0.031 0.000 1.270 10 G CA -0.354 44.721 45.100 -0.041 0.000 0.810 10 G HN 0.382 nan 8.290 nan 0.000 0.493 11 D N -0.398 119.985 120.400 -0.030 0.000 2.347 11 D HA 0.219 4.859 4.640 0.001 0.000 0.213 11 D C 1.355 177.645 176.300 -0.018 0.000 0.985 11 D CA 1.152 55.139 54.000 -0.021 0.000 0.879 11 D CB 0.632 41.421 40.800 -0.019 0.000 0.919 11 D HN 0.492 nan 8.370 nan 0.000 0.526 12 G N 0.419 109.206 108.800 -0.021 0.000 3.212 12 G HA2 0.334 4.294 3.960 0.001 0.000 0.188 12 G HA3 0.334 4.294 3.960 0.001 0.000 0.188 12 G C -1.898 172.989 174.900 -0.021 0.000 1.254 12 G CA -0.544 44.546 45.100 -0.017 0.000 0.957 12 G HN -0.119 nan 8.290 nan 0.000 0.596 13 P HA 0.186 nan 4.420 nan 0.000 0.253 13 P C -0.094 177.187 177.300 -0.032 0.000 1.260 13 P CA -0.035 63.051 63.100 -0.022 0.000 0.800 13 P CB 0.261 31.950 31.700 -0.018 0.000 1.162 14 V N 2.768 122.657 119.914 -0.042 0.000 2.427 14 V HA 0.131 4.252 4.120 0.001 0.000 0.268 14 V C 0.580 176.648 176.094 -0.043 0.000 1.046 14 V CA 0.167 62.433 62.300 -0.056 0.000 0.970 14 V CB 0.228 32.001 31.823 -0.083 0.000 1.001 14 V HN 0.298 nan 8.190 nan 0.000 0.476 15 Q N 3.980 123.757 119.800 -0.038 0.000 2.379 15 Q HA 0.866 5.207 4.340 0.001 0.000 0.278 15 Q C -0.512 175.474 176.000 -0.023 0.000 1.068 15 Q CA -0.952 54.835 55.803 -0.026 0.000 0.816 15 Q CB 2.970 31.695 28.738 -0.021 0.000 1.387 15 Q HN 0.755 nan 8.270 nan 0.000 0.413 16 G N 1.194 109.985 108.800 -0.015 0.000 2.579 16 G HA2 0.511 4.472 3.960 0.001 0.000 0.292 16 G HA3 0.511 4.472 3.960 0.001 0.000 0.292 16 G C -1.674 173.219 174.900 -0.011 0.000 1.484 16 G CA -0.862 44.231 45.100 -0.013 0.000 0.813 16 G HN 0.563 nan 8.290 nan 0.000 0.515 17 I N 1.655 122.209 120.570 -0.026 0.000 2.411 17 I HA 0.387 4.557 4.170 0.001 0.000 0.284 17 I C -0.737 175.313 176.117 -0.111 0.000 1.012 17 I CA -0.787 60.483 61.300 -0.049 0.000 1.119 17 I CB 1.738 39.711 38.000 -0.045 0.000 1.261 17 I HN 0.135 nan 8.210 nan 0.000 0.448 18 I N 5.487 125.977 120.570 -0.132 0.000 2.389 18 I HA 0.350 4.520 4.170 0.001 0.000 0.288 18 I C -0.318 175.474 176.117 -0.542 0.000 0.999 18 I CA -0.642 60.474 61.300 -0.308 0.000 1.129 18 I CB 1.313 39.241 38.000 -0.120 0.000 1.288 18 I HN 0.565 nan 8.210 nan 0.000 0.444 19 N N 5.842 123.939 118.700 -1.004 0.000 2.456 19 N HA 0.665 5.406 4.740 0.001 0.000 0.296 19 N C -1.297 173.362 175.510 -1.419 0.000 1.102 19 N CA -0.321 52.034 53.050 -1.158 0.000 0.924 19 N CB 1.570 38.948 38.487 -1.847 0.000 1.186 19 N HN 0.224 nan 8.380 nan 0.000 0.492 20 F N 0.176 119.834 119.950 -0.488 0.000 2.540 20 F HA 0.429 4.956 4.527 0.001 0.000 0.317 20 F C 0.095 175.900 175.800 0.008 0.000 1.104 20 F CA -0.739 57.165 58.000 -0.161 0.000 0.913 20 F CB 1.862 40.821 39.000 -0.068 0.000 1.170 20 F HN 0.297 nan 8.300 nan 0.000 0.450 21 E N 2.568 122.976 120.200 0.346 0.000 2.275 21 E HA 0.274 4.625 4.350 0.001 0.000 0.270 21 E C -1.705 175.042 176.600 0.246 0.000 0.882 21 E CA -0.641 55.962 56.400 0.338 0.000 0.758 21 E CB 2.063 32.048 29.700 0.474 0.000 1.195 21 E HN 0.783 nan 8.360 nan 0.000 0.419 22 Q N 4.857 124.763 119.800 0.177 0.000 2.771 22 Q HA 0.207 4.548 4.340 0.001 0.000 0.247 22 Q C -0.024 176.035 176.000 0.100 0.000 0.986 22 Q CA -0.502 55.380 55.803 0.132 0.000 0.713 22 Q CB 0.706 29.514 28.738 0.116 0.000 1.241 22 Q HN 0.387 nan 8.270 nan 0.000 0.488 23 K N 1.188 121.641 120.400 0.089 0.000 2.442 23 K HA -0.027 4.294 4.320 0.001 0.000 0.198 23 K C -0.450 176.181 176.600 0.052 0.000 1.042 23 K CA 0.879 57.205 56.287 0.065 0.000 0.958 23 K CB 0.376 32.908 32.500 0.053 0.000 0.766 23 K HN 0.552 nan 8.250 nan 0.000 0.474 24 E N 0.026 120.258 120.200 0.053 0.000 2.244 24 E HA 0.083 4.434 4.350 0.001 0.000 0.260 24 E C 0.284 176.910 176.600 0.044 0.000 0.884 24 E CA -0.233 56.192 56.400 0.042 0.000 0.777 24 E CB 1.603 31.325 29.700 0.037 0.000 1.197 24 E HN -0.010 nan 8.360 nan 0.000 0.416 25 S N 2.486 118.208 115.700 0.037 0.000 2.465 25 S HA -0.197 4.274 4.470 0.001 0.000 0.241 25 S C 1.122 175.742 174.600 0.033 0.000 1.000 25 S CA 1.257 59.478 58.200 0.036 0.000 0.964 25 S CB -0.212 63.003 63.200 0.026 0.000 0.763 25 S HN 0.618 nan 8.310 nan 0.000 0.512 26 N N 1.007 119.725 118.700 0.029 0.000 2.200 26 N HA 0.255 4.996 4.740 0.001 0.000 0.224 26 N C 0.390 175.920 175.510 0.033 0.000 1.179 26 N CA 0.162 53.226 53.050 0.024 0.000 0.877 26 N CB -0.143 38.352 38.487 0.013 0.000 1.072 26 N HN 0.366 nan 8.380 nan 0.000 0.519 27 G N 1.027 109.852 108.800 0.042 0.000 2.535 27 G HA2 0.522 4.483 3.960 0.001 0.000 0.303 27 G HA3 0.522 4.483 3.960 0.001 0.000 0.303 27 G C -2.661 172.278 174.900 0.066 0.000 1.237 27 G CA -1.262 43.867 45.100 0.049 0.000 0.986 27 G HN 0.070 nan 8.290 nan 0.000 0.494 28 P HA 0.241 nan 4.420 nan 0.000 0.274 28 P C -0.516 176.851 177.300 0.112 0.000 1.237 28 P CA -0.284 62.869 63.100 0.088 0.000 0.793 28 P CB 1.348 33.095 31.700 0.078 0.000 0.977 29 V N 3.067 123.065 119.914 0.140 0.000 2.383 29 V HA 0.183 4.303 4.120 0.001 0.000 0.275 29 V C 0.824 177.041 176.094 0.205 0.000 1.036 29 V CA -0.491 61.920 62.300 0.186 0.000 0.889 29 V CB 0.541 32.492 31.823 0.215 0.000 0.985 29 V HN 0.442 nan 8.190 nan 0.000 0.459 30 K N 3.799 124.342 120.400 0.238 0.000 2.249 30 K HA 0.611 4.931 4.320 0.001 0.000 0.280 30 K C -0.947 175.844 176.600 0.319 0.000 1.033 30 K CA -0.455 56.002 56.287 0.283 0.000 0.946 30 K CB 1.535 34.206 32.500 0.284 0.000 1.005 30 K HN 0.429 nan 8.250 nan 0.000 0.469 31 V N 3.465 123.522 119.914 0.237 0.000 2.531 31 V HA 0.543 4.663 4.120 0.001 0.000 0.301 31 V C -1.118 175.043 176.094 0.111 0.000 1.034 31 V CA -0.777 61.511 62.300 -0.020 0.000 0.865 31 V CB 0.602 32.437 31.823 0.020 0.000 0.995 31 V HN 0.994 nan 8.190 nan 0.000 0.424 32 W N 3.619 124.794 121.300 -0.208 0.000 3.275 32 W HA 0.886 5.547 4.660 0.001 0.000 0.306 32 W C -0.295 176.148 176.519 -0.125 0.000 1.259 32 W CA -0.108 57.160 57.345 -0.129 0.000 1.194 32 W CB 0.870 30.278 29.460 -0.086 0.000 1.375 32 W HN 1.109 nan 8.180 nan 0.000 0.564 33 G N 0.778 109.603 108.800 0.041 0.000 2.356 33 G HA2 0.501 4.462 3.960 0.001 0.000 0.266 33 G HA3 0.501 4.462 3.960 0.001 0.000 0.266 33 G C -1.478 173.421 174.900 -0.002 0.000 1.312 33 G CA -0.361 44.718 45.100 -0.034 0.000 0.922 33 G HN 1.024 nan 8.290 nan 0.000 0.480 34 S N -0.958 114.726 115.700 -0.026 0.000 2.569 34 S HA 0.812 5.282 4.470 0.001 0.000 0.280 34 S C -0.940 173.636 174.600 -0.040 0.000 1.111 34 S CA -0.510 57.671 58.200 -0.031 0.000 0.887 34 S CB 1.827 65.020 63.200 -0.012 0.000 1.095 34 S HN 0.718 nan 8.310 nan 0.000 0.476 35 I N 2.165 122.705 120.570 -0.050 0.000 2.498 35 I HA 0.441 4.612 4.170 0.001 0.000 0.290 35 I C -0.408 175.679 176.117 -0.049 0.000 1.032 35 I CA -0.645 60.627 61.300 -0.048 0.000 1.073 35 I CB 1.977 39.942 38.000 -0.058 0.000 1.251 35 I HN 0.598 nan 8.210 nan 0.000 0.426 36 K N 3.123 123.498 120.400 -0.041 0.000 2.258 36 K HA 0.929 5.250 4.320 0.001 0.000 0.236 36 K C 0.523 177.094 176.600 -0.048 0.000 1.008 36 K CA -0.738 55.526 56.287 -0.038 0.000 0.869 36 K CB 1.659 34.145 32.500 -0.023 0.000 1.171 36 K HN 0.741 nan 8.250 nan 0.000 0.447 37 G N -0.418 108.357 108.800 -0.041 0.000 2.148 37 G HA2 -0.130 3.831 3.960 0.001 0.000 0.203 37 G HA3 -0.130 3.831 3.960 0.001 0.000 0.203 37 G C -0.887 173.980 174.900 -0.055 0.000 0.993 37 G CA -0.396 44.679 45.100 -0.042 0.000 0.661 37 G HN 0.262 nan 8.290 nan 0.000 0.518 38 L N 2.252 123.439 121.223 -0.060 0.000 2.317 38 L HA 0.679 5.020 4.340 0.001 0.000 0.281 38 L C 1.286 178.179 176.870 0.037 0.000 1.024 38 L CA -0.338 54.444 54.840 -0.097 0.000 0.810 38 L CB 1.247 43.190 42.059 -0.193 0.000 1.240 38 L HN 0.427 nan 8.230 nan 0.000 0.427 39 T N 0.310 114.942 114.554 0.129 0.000 2.902 39 T HA 0.124 4.474 4.350 0.001 0.000 0.301 39 T C 0.341 175.179 174.700 0.230 0.000 1.012 39 T CA -0.601 61.602 62.100 0.172 0.000 1.151 39 T CB 0.180 69.156 68.868 0.181 0.000 0.946 39 T HN 0.647 nan 8.240 nan 0.000 0.542 40 E N 2.313 122.579 120.200 0.110 0.000 2.481 40 E HA 0.343 4.694 4.350 0.001 0.000 0.263 40 E C 0.799 177.423 176.600 0.040 0.000 0.992 40 E CA 0.515 56.960 56.400 0.075 0.000 0.938 40 E CB -0.476 29.246 29.700 0.037 0.000 0.933 40 E HN 1.221 nan 8.360 nan 0.000 0.453 41 G N 1.890 110.700 108.800 0.015 0.000 2.396 41 G HA2 -0.093 3.868 3.960 0.001 0.000 0.254 41 G HA3 -0.093 3.868 3.960 0.001 0.000 0.254 41 G C -1.587 173.239 174.900 -0.123 0.000 1.248 41 G CA -0.395 44.666 45.100 -0.063 0.000 1.033 41 G HN 0.533 nan 8.290 nan 0.000 0.502 42 L N 1.599 122.687 121.223 -0.224 0.000 2.307 42 L HA 0.732 5.073 4.340 0.001 0.000 0.282 42 L C -0.160 176.490 176.870 -0.366 0.000 1.051 42 L CA -0.800 53.937 54.840 -0.173 0.000 0.804 42 L CB 1.174 43.178 42.059 -0.093 0.000 1.197 42 L HN 0.660 nan 8.230 nan 0.000 0.431 43 H N 2.650 121.733 119.070 0.021 0.000 2.744 43 H HA 0.360 4.917 4.556 0.001 0.000 0.339 43 H C 0.159 175.527 175.328 0.066 0.000 1.004 43 H CA -0.613 55.465 56.048 0.051 0.000 1.257 43 H CB 1.743 31.531 29.762 0.043 0.000 1.552 43 H HN 0.768 nan 8.280 nan 0.000 0.522 44 G N 1.737 110.639 108.800 0.169 0.000 2.464 44 G HA2 0.072 4.033 3.960 0.001 0.000 0.231 44 G HA3 0.072 4.033 3.960 0.001 0.000 0.231 44 G C -0.812 174.075 174.900 -0.021 0.000 1.267 44 G CA 0.276 45.362 45.100 -0.023 0.000 0.863 44 G HN 0.429 nan 8.290 nan 0.000 0.559 45 F N 2.259 121.900 119.950 -0.515 0.000 3.051 45 F HA 0.446 4.974 4.527 0.001 0.000 0.363 45 F C -0.520 175.185 175.800 -0.158 0.000 1.257 45 F CA -0.872 57.004 58.000 -0.207 0.000 1.126 45 F CB 0.897 39.871 39.000 -0.043 0.000 1.476 45 F HN 0.643 nan 8.300 nan 0.000 0.576 46 H N 3.062 122.059 119.070 -0.123 0.000 2.930 46 H HA 0.631 5.187 4.556 0.001 0.000 0.371 46 H C -1.234 174.025 175.328 -0.114 0.000 1.169 46 H CA -1.482 54.468 56.048 -0.163 0.000 1.157 46 H CB 2.393 32.004 29.762 -0.251 0.000 1.789 46 H HN 0.198 nan 8.280 nan 0.000 0.547 47 V N 3.314 123.230 119.914 0.002 0.000 2.432 47 V HA 0.084 4.204 4.120 0.001 0.000 0.271 47 V C 0.323 176.432 176.094 0.025 0.000 1.046 47 V CA -0.283 62.031 62.300 0.022 0.000 0.945 47 V CB 0.132 31.961 31.823 0.010 0.000 0.992 47 V HN 0.711 nan 8.190 nan 0.000 0.471 48 H N 2.718 121.788 119.070 0.001 0.000 2.508 48 H HA 0.267 4.824 4.556 0.001 0.000 0.344 48 H C 0.791 176.044 175.328 -0.125 0.000 1.192 48 H CA -0.495 55.564 56.048 0.019 0.000 1.290 48 H CB 2.203 32.007 29.762 0.070 0.000 1.571 48 H HN 0.702 nan 8.280 nan 0.000 0.555 49 E N 1.281 121.365 120.200 -0.193 0.000 2.208 49 E HA -0.062 4.289 4.350 0.001 0.000 0.193 49 E C -0.525 175.654 176.600 -0.702 0.000 0.988 49 E CA 0.821 56.853 56.400 -0.613 0.000 0.828 49 E CB 0.348 29.367 29.700 -1.135 0.000 0.763 49 E HN 0.217 nan 8.360 nan 0.000 0.478 50 F N -0.946 119.001 119.950 -0.006 0.000 2.495 50 F HA 0.406 4.934 4.527 0.001 0.000 0.327 50 F C 0.862 176.634 175.800 -0.047 0.000 1.103 50 F CA -1.043 56.934 58.000 -0.037 0.000 0.949 50 F CB 1.799 40.793 39.000 -0.010 0.000 1.142 50 F HN -0.223 nan 8.300 nan 0.000 0.457 51 G N 1.309 110.194 108.800 0.140 0.000 3.455 51 G HA2 0.118 4.078 3.960 0.001 0.000 0.250 51 G HA3 0.118 4.078 3.960 0.001 0.000 0.250 51 G C -0.783 174.144 174.900 0.046 0.000 1.071 51 G CA -0.070 45.061 45.100 0.052 0.000 1.812 51 G HN 0.480 nan 8.290 nan 0.000 0.643 52 D N 0.262 120.705 120.400 0.071 0.000 2.481 52 D HA 0.169 4.809 4.640 0.001 0.000 0.246 52 D C -0.093 176.215 176.300 0.014 0.000 1.109 52 D CA -0.677 53.337 54.000 0.024 0.000 0.845 52 D CB 1.362 42.163 40.800 0.002 0.000 1.160 52 D HN 0.098 nan 8.370 nan 0.000 0.534 53 N N 1.759 120.455 118.700 -0.006 0.000 2.291 53 N HA 0.006 4.746 4.740 0.001 0.000 0.244 53 N C 1.147 176.646 175.510 -0.018 0.000 1.216 53 N CA 0.124 53.166 53.050 -0.013 0.000 0.879 53 N CB 0.496 38.972 38.487 -0.018 0.000 1.167 53 N HN 0.338 nan 8.380 nan 0.000 0.515 54 T N -3.299 111.243 114.554 -0.020 0.000 2.833 54 T HA -0.019 4.331 4.350 0.001 0.000 0.269 54 T C 1.210 175.897 174.700 -0.020 0.000 1.054 54 T CA 1.067 63.153 62.100 -0.023 0.000 1.135 54 T CB -0.046 68.804 68.868 -0.030 0.000 0.869 54 T HN 0.157 nan 8.240 nan 0.000 0.466 55 A N 0.436 123.245 122.820 -0.018 0.000 2.676 55 A HA 0.743 5.063 4.320 0.001 0.000 0.297 55 A C 1.073 178.647 177.584 -0.016 0.000 1.132 55 A CA 0.054 52.082 52.037 -0.015 0.000 0.972 55 A CB -0.501 18.491 19.000 -0.013 0.000 1.197 55 A HN 1.194 nan 8.150 nan 0.000 0.524 56 G N -1.269 107.519 108.800 -0.020 0.000 2.615 56 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 56 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 56 G C 0.836 175.716 174.900 -0.033 0.000 1.339 56 G CA -0.284 44.800 45.100 -0.027 0.000 0.884 56 G HN 0.695 nan 8.290 nan 0.000 0.559 57 c N 0.727 119.296 118.600 -0.052 0.000 2.432 57 c HA 0.072 4.642 4.570 0.001 0.000 0.282 57 c C 3.318 177.368 174.090 -0.067 0.000 1.388 57 c CA 2.430 58.709 56.329 -0.082 0.000 1.777 57 c CB -1.736 40.694 42.510 -0.132 0.000 1.882 57 c HN 1.256 nan 8.230 nan 0.000 0.520 58 T N -0.849 113.685 114.554 -0.032 0.000 2.946 58 T HA -0.125 4.226 4.350 0.001 0.000 0.271 58 T C 1.532 176.254 174.700 0.036 0.000 1.104 58 T CA 1.916 64.018 62.100 0.003 0.000 1.114 58 T CB -0.416 68.460 68.868 0.012 0.000 0.867 58 T HN 0.531 nan 8.240 nan 0.000 0.513 59 S N 1.536 117.251 115.700 0.026 0.000 2.436 59 S HA 0.331 4.802 4.470 0.001 0.000 0.228 59 S C 2.556 177.232 174.600 0.127 0.000 1.014 59 S CA 0.470 58.697 58.200 0.046 0.000 0.950 59 S CB -0.543 62.664 63.200 0.012 0.000 0.784 59 S HN 0.765 nan 8.310 nan 0.000 0.504 60 A N 1.527 124.421 122.820 0.123 0.000 2.032 60 A HA 0.319 4.639 4.320 0.001 0.000 0.221 60 A C 1.630 179.434 177.584 0.366 0.000 1.165 60 A CA 1.380 53.540 52.037 0.205 0.000 0.645 60 A CB -1.281 17.759 19.000 0.068 0.000 0.807 60 A HN 0.901 nan 8.150 nan 0.000 0.453 61 G N -1.338 107.654 108.800 0.320 0.000 2.553 61 G HA2 -0.186 3.774 3.960 0.001 0.000 0.242 61 G HA3 -0.186 3.774 3.960 0.001 0.000 0.242 61 G C -2.298 172.818 174.900 0.360 0.000 1.277 61 G CA -0.099 45.209 45.100 0.345 0.000 0.910 61 G HN 0.564 nan 8.290 nan 0.000 0.576 62 P HA 0.200 nan 4.420 nan 0.000 0.282 62 P C 0.023 177.238 177.300 -0.141 0.000 1.286 62 P CA -0.182 62.911 63.100 -0.012 0.000 0.777 62 P CB 0.115 31.750 31.700 -0.108 0.000 1.184 63 H N -1.535 117.249 119.070 -0.477 0.000 2.707 63 H HA 0.072 4.629 4.556 0.001 0.000 0.359 63 H C -0.032 175.119 175.328 -0.294 0.000 1.113 63 H CA -0.651 55.082 56.048 -0.526 0.000 1.422 63 H CB 0.071 29.531 29.762 -0.502 0.000 1.443 63 H HN 0.264 nan 8.280 nan 0.000 0.591 64 F N 3.337 123.152 119.950 -0.224 0.000 2.519 64 F HA -0.008 4.520 4.527 0.001 0.000 0.375 64 F C 0.150 175.827 175.800 -0.206 0.000 1.084 64 F CA -0.524 57.339 58.000 -0.228 0.000 1.147 64 F CB -0.248 38.639 39.000 -0.189 0.000 1.088 64 F HN 0.449 nan 8.300 nan 0.000 0.555 65 N N 8.162 126.602 118.700 -0.433 0.000 2.733 65 N HA 0.329 5.070 4.740 0.001 0.000 0.271 65 N C -2.119 173.155 175.510 -0.394 0.000 1.720 65 N CA -1.738 51.043 53.050 -0.449 0.000 0.803 65 N CB 0.630 38.817 38.487 -0.501 0.000 1.208 65 N HN 0.223 nan 8.380 nan 0.000 0.498 66 P HA -0.032 nan 4.420 nan 0.000 0.223 66 P C 0.801 178.021 177.300 -0.134 0.000 1.151 66 P CA 0.821 63.747 63.100 -0.289 0.000 0.787 66 P CB 0.573 32.090 31.700 -0.306 0.000 0.788 67 L N -1.764 119.374 121.223 -0.141 0.000 2.640 67 L HA 0.212 4.553 4.340 0.001 0.000 0.230 67 L C 0.522 177.366 176.870 -0.043 0.000 1.123 67 L CA -0.006 54.801 54.840 -0.056 0.000 0.900 67 L CB -0.389 41.651 42.059 -0.031 0.000 1.146 67 L HN -0.173 nan 8.230 nan 0.000 0.484 68 S N 0.604 116.268 115.700 -0.061 0.000 3.748 68 S HA -0.115 4.355 4.470 0.001 0.000 0.329 68 S C 0.516 175.121 174.600 0.008 0.000 1.104 68 S CA 0.450 58.630 58.200 -0.033 0.000 0.954 68 S CB -0.915 62.269 63.200 -0.027 0.000 0.910 68 S HN 0.381 nan 8.310 nan 0.000 0.494 69 R N 1.679 122.207 120.500 0.046 0.000 2.546 69 R HA 0.368 4.709 4.340 0.001 0.000 0.266 69 R C 0.701 177.065 176.300 0.106 0.000 1.086 69 R CA -0.703 55.430 56.100 0.055 0.000 1.160 69 R CB 0.385 30.699 30.300 0.024 0.000 1.138 69 R HN 0.562 nan 8.270 nan 0.000 0.567 70 K N 0.697 121.111 120.400 0.024 0.000 2.237 70 K HA 0.031 4.352 4.320 0.001 0.000 0.270 70 K C -0.349 176.141 176.600 -0.183 0.000 1.015 70 K CA -0.287 56.001 56.287 0.002 0.000 0.949 70 K CB 0.586 33.078 32.500 -0.015 0.000 0.976 70 K HN 0.495 nan 8.250 nan 0.000 0.472 71 H N 0.490 119.336 119.070 -0.374 0.000 2.964 71 H HA 0.292 4.848 4.556 0.001 0.000 0.328 71 H C -0.081 175.063 175.328 -0.306 0.000 1.030 71 H CA 1.500 57.165 56.048 -0.639 0.000 1.445 71 H CB 0.632 30.176 29.762 -0.363 0.000 1.449 71 H HN 0.830 nan 8.280 nan 0.000 0.581 72 G N 2.065 110.327 108.800 -0.896 0.000 2.749 72 G HA2 0.518 4.478 3.960 0.001 0.000 0.300 72 G HA3 0.518 4.478 3.960 0.001 0.000 0.300 72 G C -0.438 174.117 174.900 -0.575 0.000 1.352 72 G CA -0.509 44.255 45.100 -0.560 0.000 0.789 72 G HN 0.890 nan 8.290 nan 0.000 0.509 73 G N -0.958 107.675 108.800 -0.278 0.000 2.511 73 G HA2 0.589 4.550 3.960 0.001 0.000 0.316 73 G HA3 0.589 4.550 3.960 0.001 0.000 0.316 73 G C -1.016 173.831 174.900 -0.089 0.000 1.210 73 G CA -0.993 44.017 45.100 -0.149 0.000 0.969 73 G HN 0.338 nan 8.290 nan 0.000 0.492 74 P HA -0.101 nan 4.420 nan 0.000 0.218 74 P C 1.223 178.520 177.300 -0.004 0.000 1.148 74 P CA 1.173 64.277 63.100 0.007 0.000 0.822 74 P CB 0.333 32.066 31.700 0.054 0.000 0.784 75 K N -0.726 119.668 120.400 -0.010 0.000 2.400 75 K HA 0.044 4.365 4.320 0.001 0.000 0.194 75 K C 0.156 176.743 176.600 -0.022 0.000 1.033 75 K CA 0.276 56.558 56.287 -0.008 0.000 1.021 75 K CB -0.116 32.382 32.500 -0.003 0.000 0.808 75 K HN 0.228 nan 8.250 nan 0.000 0.505 76 D N 1.080 121.453 120.400 -0.045 0.000 2.362 76 D HA -0.039 4.602 4.640 0.001 0.000 0.242 76 D C 1.110 177.380 176.300 -0.048 0.000 1.132 76 D CA 0.149 54.115 54.000 -0.055 0.000 0.907 76 D CB 1.164 41.910 40.800 -0.090 0.000 1.195 76 D HN -0.092 nan 8.370 nan 0.000 0.429 77 E N 0.559 120.735 120.200 -0.040 0.000 2.158 77 E HA -0.123 4.228 4.350 0.001 0.000 0.191 77 E C 0.015 176.588 176.600 -0.044 0.000 0.982 77 E CA 0.707 57.089 56.400 -0.031 0.000 0.823 77 E CB 0.139 29.826 29.700 -0.021 0.000 0.766 77 E HN 0.384 nan 8.360 nan 0.000 0.468 78 E N 0.628 120.792 120.200 -0.060 0.000 2.044 78 E HA 0.327 4.678 4.350 0.001 0.000 0.282 78 E C -0.926 175.595 176.600 -0.131 0.000 1.031 78 E CA -0.362 55.993 56.400 -0.075 0.000 0.824 78 E CB 0.193 29.855 29.700 -0.063 0.000 1.076 78 E HN 0.174 nan 8.360 nan 0.000 0.395 79 R N 1.609 122.024 120.500 -0.141 0.000 2.728 79 R HA 0.385 4.726 4.340 0.001 0.000 0.274 79 R C -1.103 175.111 176.300 -0.143 0.000 1.032 79 R CA -0.854 55.107 56.100 -0.231 0.000 0.866 79 R CB 0.247 30.427 30.300 -0.199 0.000 1.263 79 R HN 0.428 nan 8.270 nan 0.000 0.475 80 H N -0.073 118.953 119.070 -0.073 0.000 2.690 80 H HA 0.116 4.673 4.556 0.001 0.000 0.365 80 H C 0.999 176.216 175.328 -0.186 0.000 1.142 80 H CA -0.458 55.521 56.048 -0.115 0.000 1.417 80 H CB 1.135 30.886 29.762 -0.020 0.000 1.446 80 H HN 0.332 nan 8.280 nan 0.000 0.599 81 V N 2.031 121.816 119.914 -0.215 0.000 2.278 81 V HA -0.276 3.844 4.120 0.001 0.000 0.251 81 V C 2.380 178.421 176.094 -0.087 0.000 1.062 81 V CA 2.299 64.411 62.300 -0.313 0.000 1.038 81 V CB -0.939 30.472 31.823 -0.687 0.000 0.646 81 V HN 1.080 nan 8.190 nan 0.000 0.447 82 G N -0.654 108.134 108.800 -0.019 0.000 2.679 82 G HA2 -0.110 3.851 3.960 0.001 0.000 0.212 82 G HA3 -0.110 3.851 3.960 0.001 0.000 0.212 82 G C 0.309 175.210 174.900 0.002 0.000 1.137 82 G CA 0.097 45.210 45.100 0.021 0.000 0.787 82 G HN 0.474 nan 8.290 nan 0.000 0.534 83 D N 0.737 121.162 120.400 0.042 0.000 2.441 83 D HA 0.188 4.828 4.640 0.001 0.000 0.243 83 D C 1.133 177.503 176.300 0.116 0.000 1.257 83 D CA 0.098 54.149 54.000 0.086 0.000 1.027 83 D CB 0.706 41.487 40.800 -0.033 0.000 1.084 83 D HN 0.156 nan 8.370 nan 0.000 0.514 84 L N 1.033 122.369 121.223 0.188 0.000 2.700 84 L HA 0.292 4.633 4.340 0.001 0.000 0.234 84 L C 1.473 178.513 176.870 0.283 0.000 1.156 84 L CA -0.282 54.686 54.840 0.214 0.000 0.946 84 L CB -0.255 41.939 42.059 0.224 0.000 1.216 84 L HN 0.504 nan 8.230 nan 0.000 0.493 85 G N 0.586 109.541 108.800 0.259 0.000 2.513 85 G HA2 -0.216 3.744 3.960 0.001 0.000 0.227 85 G HA3 -0.216 3.744 3.960 0.001 0.000 0.227 85 G C -0.592 174.429 174.900 0.200 0.000 1.176 85 G CA -0.640 44.577 45.100 0.195 0.000 0.967 85 G HN 0.198 nan 8.290 nan 0.000 0.587 86 N N 0.015 118.792 118.700 0.129 0.000 2.240 86 N HA 0.629 5.370 4.740 0.001 0.000 0.302 86 N C 0.024 175.536 175.510 0.003 0.000 1.106 86 N CA 0.263 53.365 53.050 0.088 0.000 0.778 86 N CB 2.325 40.844 38.487 0.054 0.000 1.431 86 N HN 1.221 nan 8.380 nan 0.000 0.479 87 V N -1.036 118.844 119.914 -0.058 0.000 2.834 87 V HA 0.698 4.818 4.120 0.001 0.000 0.313 87 V C 0.191 176.264 176.094 -0.034 0.000 1.060 87 V CA -0.416 61.779 62.300 -0.175 0.000 0.989 87 V CB 1.498 33.059 31.823 -0.437 0.000 1.041 87 V HN 0.554 nan 8.190 nan 0.000 0.459 88 T N 2.970 117.499 114.554 -0.041 0.000 2.770 88 T HA 0.728 5.079 4.350 0.001 0.000 0.283 88 T C 0.072 174.784 174.700 0.020 0.000 0.988 88 T CA 0.083 62.184 62.100 0.003 0.000 0.957 88 T CB 1.166 70.025 68.868 -0.014 0.000 0.930 88 T HN 1.285 nan 8.240 nan 0.000 0.443 89 A N 3.670 126.540 122.820 0.082 0.000 2.328 89 A HA 0.568 4.889 4.320 0.001 0.000 0.284 89 A C 0.562 178.169 177.584 0.039 0.000 1.160 89 A CA -0.864 51.213 52.037 0.067 0.000 0.818 89 A CB 0.138 19.214 19.000 0.126 0.000 1.087 89 A HN 0.884 nan 8.150 nan 0.000 0.504 90 D N 1.823 122.234 120.400 0.019 0.000 2.314 90 D HA -0.018 4.623 4.640 0.001 0.000 0.252 90 D C 1.147 177.457 176.300 0.017 0.000 1.295 90 D CA 0.184 54.191 54.000 0.012 0.000 0.995 90 D CB 0.312 41.115 40.800 0.004 0.000 1.125 90 D HN 0.558 nan 8.370 nan 0.000 0.537 91 K N -1.332 119.075 120.400 0.011 0.000 2.280 91 K HA -0.124 4.196 4.320 0.001 0.000 0.202 91 K C 0.335 176.942 176.600 0.013 0.000 1.047 91 K CA 1.183 57.478 56.287 0.012 0.000 0.942 91 K CB -0.159 32.345 32.500 0.007 0.000 0.739 91 K HN 0.194 nan 8.250 nan 0.000 0.457 92 D N 0.446 120.852 120.400 0.010 0.000 2.328 92 D HA 0.079 4.719 4.640 0.001 0.000 0.221 92 D C 0.880 177.184 176.300 0.007 0.000 1.072 92 D CA 0.757 54.761 54.000 0.007 0.000 0.850 92 D CB 0.676 41.478 40.800 0.003 0.000 0.922 92 D HN 0.505 nan 8.370 nan 0.000 0.516 93 G N 0.534 109.342 108.800 0.014 0.000 2.168 93 G HA2 -0.293 3.668 3.960 0.001 0.000 0.263 93 G HA3 -0.293 3.668 3.960 0.001 0.000 0.263 93 G C 0.406 175.304 174.900 -0.004 0.000 0.977 93 G CA 0.342 45.450 45.100 0.012 0.000 0.659 93 G HN 0.304 nan 8.290 nan 0.000 0.533 94 V N 0.932 120.844 119.914 -0.004 0.000 2.364 94 V HA 0.701 4.822 4.120 0.001 0.000 0.272 94 V C 0.657 176.742 176.094 -0.015 0.000 1.036 94 V CA -0.124 62.168 62.300 -0.013 0.000 0.880 94 V CB 1.361 33.178 31.823 -0.010 0.000 0.991 94 V HN 1.033 nan 8.190 nan 0.000 0.460 95 A N 3.897 126.697 122.820 -0.033 0.000 2.253 95 A HA 0.551 4.872 4.320 0.001 0.000 0.316 95 A C -0.247 177.300 177.584 -0.063 0.000 1.327 95 A CA -0.495 51.513 52.037 -0.049 0.000 0.917 95 A CB 0.460 19.417 19.000 -0.071 0.000 1.162 95 A HN 0.783 nan 8.150 nan 0.000 0.535 96 D N 2.707 123.077 120.400 -0.049 0.000 2.264 96 D HA 0.397 5.037 4.640 0.001 0.000 0.250 96 D C -0.659 175.601 176.300 -0.067 0.000 1.113 96 D CA 0.073 54.050 54.000 -0.038 0.000 0.871 96 D CB 1.405 42.196 40.800 -0.015 0.000 1.167 96 D HN 0.162 nan 8.370 nan 0.000 0.447 97 V N 2.821 122.697 119.914 -0.064 0.000 2.459 97 V HA 0.532 4.653 4.120 0.001 0.000 0.295 97 V C 0.004 176.102 176.094 0.006 0.000 1.029 97 V CA -0.660 61.573 62.300 -0.111 0.000 0.874 97 V CB 1.560 33.247 31.823 -0.226 0.000 0.985 97 V HN 0.620 nan 8.190 nan 0.000 0.438 98 S N 5.213 120.918 115.700 0.007 0.000 2.680 98 S HA 0.701 5.172 4.470 0.001 0.000 0.262 98 S C -1.018 173.617 174.600 0.058 0.000 1.138 98 S CA -0.348 57.892 58.200 0.067 0.000 1.072 98 S CB 0.422 63.647 63.200 0.043 0.000 1.097 98 S HN 0.568 nan 8.310 nan 0.000 0.468 99 I N 3.034 123.664 120.570 0.100 0.000 2.647 99 I HA 0.467 4.638 4.170 0.001 0.000 0.295 99 I C -0.402 175.789 176.117 0.122 0.000 1.078 99 I CA -0.749 60.615 61.300 0.108 0.000 1.048 99 I CB 2.470 40.565 38.000 0.158 0.000 1.239 99 I HN 0.452 nan 8.210 nan 0.000 0.421 100 E N 3.087 123.348 120.200 0.102 0.000 2.207 100 E HA 0.493 4.843 4.350 0.001 0.000 0.270 100 E C -1.553 175.112 176.600 0.109 0.000 0.927 100 E CA -0.692 55.774 56.400 0.110 0.000 0.799 100 E CB 2.573 32.324 29.700 0.086 0.000 1.172 100 E HN 0.440 nan 8.360 nan 0.000 0.404 101 D N -0.198 120.275 120.400 0.122 0.000 2.819 101 D HA 0.280 4.921 4.640 0.001 0.000 0.232 101 D C -0.633 175.731 176.300 0.106 0.000 1.160 101 D CA -0.362 53.705 54.000 0.111 0.000 0.858 101 D CB 1.743 42.621 40.800 0.130 0.000 1.610 101 D HN 0.199 nan 8.370 nan 0.000 0.481 102 S N 0.990 116.743 115.700 0.089 0.000 2.559 102 S HA 0.117 4.588 4.470 0.001 0.000 0.226 102 S C 1.199 175.860 174.600 0.102 0.000 1.000 102 S CA -0.256 57.996 58.200 0.086 0.000 0.948 102 S CB 0.619 63.858 63.200 0.065 0.000 0.870 102 S HN 0.371 nan 8.310 nan 0.000 0.497 103 V N 2.149 122.124 119.914 0.101 0.000 2.403 103 V HA 0.197 4.317 4.120 0.001 0.000 0.239 103 V C 1.005 177.194 176.094 0.158 0.000 1.041 103 V CA 0.378 62.752 62.300 0.123 0.000 1.051 103 V CB -0.453 31.396 31.823 0.044 0.000 0.704 103 V HN 0.561 nan 8.190 nan 0.000 0.472 104 I N -0.385 120.249 120.570 0.107 0.000 2.872 104 I HA 0.262 4.433 4.170 0.001 0.000 0.291 104 I C 0.219 176.433 176.117 0.162 0.000 1.216 104 I CA 0.950 62.329 61.300 0.131 0.000 1.424 104 I CB 0.162 38.233 38.000 0.119 0.000 1.351 104 I HN 0.087 nan 8.210 nan 0.000 0.592 105 S N 3.579 119.380 115.700 0.168 0.000 2.634 105 S HA 0.594 5.064 4.470 0.001 0.000 0.296 105 S C 0.437 175.079 174.600 0.068 0.000 1.104 105 S CA -0.957 57.319 58.200 0.125 0.000 0.920 105 S CB 1.601 64.874 63.200 0.122 0.000 1.111 105 S HN 0.700 nan 8.310 nan 0.000 0.493 106 L N 1.963 123.219 121.223 0.056 0.000 2.592 106 L HA 0.255 4.595 4.340 0.001 0.000 0.227 106 L C 0.218 177.097 176.870 0.016 0.000 1.127 106 L CA 0.092 54.944 54.840 0.019 0.000 0.884 106 L CB -0.173 41.909 42.059 0.039 0.000 1.065 106 L HN 0.579 nan 8.230 nan 0.000 0.457 107 S N -1.773 113.947 115.700 0.034 0.000 2.607 107 S HA 0.838 5.309 4.470 0.001 0.000 0.273 107 S C -0.022 174.603 174.600 0.042 0.000 1.148 107 S CA -0.258 57.960 58.200 0.029 0.000 0.833 107 S CB 2.341 65.555 63.200 0.024 0.000 1.130 107 S HN 0.277 nan 8.310 nan 0.000 0.470 108 G N 1.135 109.955 108.800 0.032 0.000 2.584 108 G HA2 -0.175 3.785 3.960 0.001 0.000 0.229 108 G HA3 -0.175 3.785 3.960 0.001 0.000 0.229 108 G C -0.234 174.702 174.900 0.060 0.000 1.320 108 G CA 0.336 45.453 45.100 0.028 0.000 0.891 108 G HN 0.709 nan 8.290 nan 0.000 0.573 109 D N -0.122 120.310 120.400 0.053 0.000 2.269 109 D HA 0.000 4.641 4.640 0.001 0.000 0.208 109 D C 1.562 178.055 176.300 0.323 0.000 0.963 109 D CA 1.136 55.215 54.000 0.131 0.000 0.864 109 D CB -0.116 40.726 40.800 0.071 0.000 0.936 109 D HN 0.614 nan 8.370 nan 0.000 0.505 110 H N -0.504 118.641 119.070 0.125 0.000 2.567 110 H HA 0.151 4.708 4.556 0.001 0.000 0.294 110 H C 0.366 175.836 175.328 0.237 0.000 1.050 110 H CA -0.774 55.391 56.048 0.194 0.000 1.168 110 H CB 0.289 30.102 29.762 0.085 0.000 1.422 110 H HN 0.003 nan 8.280 nan 0.000 0.562 111 C N 2.248 121.700 119.300 0.254 0.000 2.648 111 C HA 0.067 4.527 4.460 0.001 0.000 0.415 111 C C 1.965 176.930 174.990 -0.042 0.000 1.366 111 C CA -0.281 58.783 59.018 0.075 0.000 1.756 111 C CB -1.387 26.366 27.740 0.020 0.000 2.549 111 C HN 0.703 nan 8.230 nan 0.000 0.597 112 I N 4.312 124.820 120.570 -0.104 0.000 4.018 112 I HA 0.371 4.542 4.170 0.001 0.000 0.337 112 I C 0.467 176.416 176.117 -0.281 0.000 1.327 112 I CA -0.164 60.988 61.300 -0.246 0.000 1.100 112 I CB -0.310 37.569 38.000 -0.202 0.000 1.025 112 I HN 0.474 nan 8.210 nan 0.000 0.396 113 I N 3.702 124.141 120.570 -0.218 0.000 2.668 113 I HA 0.133 4.304 4.170 0.001 0.000 0.285 113 I C 1.452 177.469 176.117 -0.166 0.000 1.168 113 I CA 1.510 62.695 61.300 -0.192 0.000 1.424 113 I CB 0.489 38.413 38.000 -0.128 0.000 1.377 113 I HN 0.585 nan 8.210 nan 0.000 0.560 114 G N 5.037 113.748 108.800 -0.149 0.000 2.176 114 G HA2 -0.218 3.743 3.960 0.001 0.000 0.232 114 G HA3 -0.218 3.743 3.960 0.001 0.000 0.232 114 G C 0.412 175.239 174.900 -0.121 0.000 0.986 114 G CA -0.253 44.782 45.100 -0.109 0.000 0.643 114 G HN 0.595 nan 8.290 nan 0.000 0.522 115 R N -0.591 119.800 120.500 -0.182 0.000 2.917 115 R HA 0.757 5.097 4.340 0.001 0.000 0.220 115 R C -0.461 175.765 176.300 -0.124 0.000 1.485 115 R CA -0.217 55.774 56.100 -0.183 0.000 1.037 115 R CB 0.467 30.568 30.300 -0.332 0.000 1.929 115 R HN 0.101 nan 8.270 nan 0.000 0.526 116 T N 1.454 115.956 114.554 -0.086 0.000 2.812 116 T HA 0.332 4.683 4.350 0.001 0.000 0.282 116 T C -1.241 173.439 174.700 -0.034 0.000 0.990 116 T CA -0.590 61.484 62.100 -0.044 0.000 0.960 116 T CB 1.266 70.133 68.868 -0.002 0.000 0.948 116 T HN 0.099 nan 8.240 nan 0.000 0.438 117 L N 4.945 126.135 121.223 -0.055 0.000 2.312 117 L HA 0.732 5.073 4.340 0.001 0.000 0.281 117 L C -0.965 175.867 176.870 -0.063 0.000 1.070 117 L CA -0.267 54.528 54.840 -0.074 0.000 0.805 117 L CB 1.078 43.110 42.059 -0.045 0.000 1.174 117 L HN 0.440 nan 8.230 nan 0.000 0.434 118 V N 5.690 125.568 119.914 -0.060 0.000 2.577 118 V HA 0.397 4.517 4.120 0.001 0.000 0.303 118 V C -0.535 175.547 176.094 -0.021 0.000 1.042 118 V CA -0.815 61.421 62.300 -0.106 0.000 0.872 118 V CB 1.961 33.613 31.823 -0.285 0.000 0.998 118 V HN 0.556 nan 8.190 nan 0.000 0.423 119 V N 5.524 125.438 119.914 0.000 0.000 2.465 119 V HA 0.503 4.624 4.120 0.001 0.000 0.279 119 V C -0.184 175.899 176.094 -0.018 0.000 1.045 119 V CA -0.059 62.304 62.300 0.105 0.000 0.938 119 V CB 1.066 32.967 31.823 0.129 0.000 0.986 119 V HN 0.868 nan 8.190 nan 0.000 0.467 120 H N 3.783 122.910 119.070 0.095 0.000 2.595 120 H HA 0.265 4.821 4.556 0.001 0.000 0.346 120 H C 0.690 176.156 175.328 0.230 0.000 1.181 120 H CA 0.039 56.166 56.048 0.132 0.000 1.242 120 H CB 1.990 31.842 29.762 0.150 0.000 1.652 120 H HN 0.860 nan 8.280 nan 0.000 0.548 121 E N 1.620 122.006 120.200 0.311 0.000 2.065 121 E HA -0.182 4.168 4.350 0.001 0.000 0.201 121 E C -0.446 176.335 176.600 0.301 0.000 1.016 121 E CA 1.528 58.098 56.400 0.283 0.000 0.818 121 E CB 0.317 30.127 29.700 0.184 0.000 0.749 121 E HN 0.465 nan 8.360 nan 0.000 0.453 122 K N -0.967 119.549 120.400 0.193 0.000 2.395 122 K HA 0.591 4.912 4.320 0.001 0.000 0.245 122 K C -0.927 175.684 176.600 0.017 0.000 1.017 122 K CA -0.501 55.803 56.287 0.028 0.000 0.852 122 K CB 1.399 33.922 32.500 0.038 0.000 1.311 122 K HN 0.099 nan 8.250 nan 0.000 0.452 123 A N 1.459 124.247 122.820 -0.053 0.000 2.591 123 A HA -0.080 4.241 4.320 0.001 0.000 0.244 123 A C -0.191 177.432 177.584 0.065 0.000 1.031 123 A CA 0.298 52.336 52.037 0.002 0.000 0.767 123 A CB -0.436 18.555 19.000 -0.015 0.000 0.942 123 A HN 0.671 nan 8.150 nan 0.000 0.514 124 D N 2.043 122.511 120.400 0.113 0.000 2.382 124 D HA 0.114 4.754 4.640 0.001 0.000 0.259 124 D C 0.610 176.997 176.300 0.145 0.000 1.224 124 D CA 0.114 54.229 54.000 0.192 0.000 0.894 124 D CB 0.693 41.698 40.800 0.342 0.000 1.127 124 D HN 0.548 nan 8.370 nan 0.000 0.487 125 D N 3.958 124.433 120.400 0.124 0.000 2.338 125 D HA -0.074 4.567 4.640 0.001 0.000 0.239 125 D C 1.092 177.447 176.300 0.091 0.000 1.095 125 D CA -0.168 53.882 54.000 0.084 0.000 0.888 125 D CB -0.655 40.181 40.800 0.060 0.000 0.899 125 D HN 0.581 nan 8.370 nan 0.000 0.525 126 L N -1.343 119.963 121.223 0.138 0.000 3.976 126 L HA -0.275 4.065 4.340 0.001 0.000 0.418 126 L C 1.532 178.379 176.870 -0.037 0.000 1.177 126 L CA 0.232 55.085 54.840 0.021 0.000 0.968 126 L CB -2.209 39.842 42.059 -0.014 0.000 1.933 126 L HN 0.444 nan 8.230 nan 0.000 0.976 127 G N -0.590 108.260 108.800 0.084 0.000 2.212 127 G HA2 -0.342 3.619 3.960 0.001 0.000 0.266 127 G HA3 -0.342 3.619 3.960 0.001 0.000 0.266 127 G C 0.556 175.466 174.900 0.016 0.000 0.978 127 G CA 0.762 45.889 45.100 0.045 0.000 0.632 127 G HN 0.516 nan 8.290 nan 0.000 0.537 128 K N 0.675 121.083 120.400 0.013 0.000 3.127 128 K HA 0.456 4.776 4.320 0.001 0.000 0.236 128 K C 1.424 178.034 176.600 0.017 0.000 1.271 128 K CA 0.293 56.585 56.287 0.008 0.000 1.224 128 K CB 0.809 33.308 32.500 -0.001 0.000 1.482 128 K HN 0.292 nan 8.250 nan 0.000 0.435 129 G N -0.206 108.609 108.800 0.024 0.000 3.062 129 G HA2 0.203 4.163 3.960 0.001 0.000 0.228 129 G HA3 0.203 4.163 3.960 0.001 0.000 0.228 129 G C 0.883 175.793 174.900 0.016 0.000 1.094 129 G CA 0.243 45.356 45.100 0.022 0.000 0.782 129 G HN 0.476 nan 8.290 nan 0.000 0.541 130 G N 0.210 109.017 108.800 0.013 0.000 2.157 130 G HA2 -0.211 3.749 3.960 0.001 0.000 0.239 130 G HA3 -0.211 3.749 3.960 0.001 0.000 0.239 130 G C 0.027 174.932 174.900 0.008 0.000 0.982 130 G CA 0.346 45.451 45.100 0.008 0.000 0.650 130 G HN 1.124 nan 8.290 nan 0.000 0.527 131 N N -1.033 117.673 118.700 0.010 0.000 2.697 131 N HA 0.494 5.235 4.740 0.001 0.000 0.272 131 N C 0.592 176.105 175.510 0.006 0.000 1.381 131 N CA -0.314 52.741 53.050 0.007 0.000 0.797 131 N CB 0.670 39.161 38.487 0.007 0.000 1.523 131 N HN 0.080 nan 8.380 nan 0.000 0.518 132 E N -0.607 119.594 120.200 0.003 0.000 2.153 132 E HA -0.239 4.112 4.350 0.001 0.000 0.194 132 E C 0.718 177.316 176.600 -0.003 0.000 0.988 132 E CA 1.113 57.514 56.400 0.001 0.000 0.811 132 E CB 0.102 29.802 29.700 -0.001 0.000 0.746 132 E HN 0.603 nan 8.360 nan 0.000 0.466 133 E N 0.414 120.611 120.200 -0.005 0.000 2.150 133 E HA -0.124 4.227 4.350 0.001 0.000 0.193 133 E C 1.928 178.517 176.600 -0.019 0.000 0.985 133 E CA 1.041 57.431 56.400 -0.017 0.000 0.814 133 E CB -0.448 29.244 29.700 -0.013 0.000 0.752 133 E HN 0.137 nan 8.360 nan 0.000 0.466 134 S N -0.943 114.760 115.700 0.005 0.000 2.387 134 S HA -0.170 4.301 4.470 0.001 0.000 0.230 134 S C 1.780 176.421 174.600 0.068 0.000 1.035 134 S CA 1.992 60.213 58.200 0.034 0.000 1.014 134 S CB -0.477 62.746 63.200 0.038 0.000 0.836 134 S HN 0.605 nan 8.310 nan 0.000 0.466 135 T N -1.870 112.708 114.554 0.039 0.000 3.107 135 T HA 0.299 4.650 4.350 0.001 0.000 0.249 135 T C 1.255 175.986 174.700 0.052 0.000 1.096 135 T CA -0.056 62.073 62.100 0.049 0.000 1.012 135 T CB 0.132 69.012 68.868 0.020 0.000 0.977 135 T HN 0.330 nan 8.240 nan 0.000 0.527 136 K N 1.337 121.739 120.400 0.003 0.000 2.214 136 K HA 0.109 4.429 4.320 0.001 0.000 0.210 136 K C 2.238 178.725 176.600 -0.189 0.000 1.036 136 K CA 1.273 57.536 56.287 -0.039 0.000 0.958 136 K CB 0.078 32.534 32.500 -0.074 0.000 0.973 136 K HN 0.417 nan 8.250 nan 0.000 0.466 137 T N -3.155 111.202 114.554 -0.328 0.000 3.003 137 T HA 0.241 4.591 4.350 0.001 0.000 0.261 137 T C 1.236 175.572 174.700 -0.607 0.000 1.003 137 T CA 0.445 62.200 62.100 -0.575 0.000 0.917 137 T CB 0.981 69.647 68.868 -0.336 0.000 1.084 137 T HN 0.390 nan 8.240 nan 0.000 0.522 138 G N 2.439 111.026 108.800 -0.355 0.000 2.162 138 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 138 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 138 G C 0.361 175.266 174.900 0.010 0.000 0.976 138 G CA 0.085 45.161 45.100 -0.039 0.000 0.655 138 G HN 0.655 nan 8.290 nan 0.000 0.533 139 N N -1.964 116.716 118.700 -0.033 0.000 2.727 139 N HA -0.234 4.506 4.740 0.001 0.000 0.249 139 N C 1.337 176.871 175.510 0.039 0.000 1.048 139 N CA 1.666 54.721 53.050 0.008 0.000 0.714 139 N CB -1.326 37.174 38.487 0.023 0.000 0.959 139 N HN 1.568 nan 8.380 nan 0.000 0.544 140 A N -0.632 122.208 122.820 0.034 0.000 2.208 140 A HA 0.493 4.813 4.320 0.001 0.000 0.209 140 A C 1.527 179.212 177.584 0.168 0.000 1.161 140 A CA 1.579 53.662 52.037 0.077 0.000 0.782 140 A CB 0.001 19.024 19.000 0.038 0.000 0.816 140 A HN 1.274 nan 8.150 nan 0.000 0.477 141 G N -0.687 108.218 108.800 0.174 0.000 2.512 141 G HA2 0.026 3.986 3.960 0.001 0.000 0.210 141 G HA3 0.026 3.986 3.960 0.001 0.000 0.210 141 G C 0.252 175.343 174.900 0.318 0.000 1.295 141 G CA 0.001 45.220 45.100 0.199 0.000 0.934 141 G HN 1.491 nan 8.290 nan 0.000 0.554 142 S N -0.556 115.272 115.700 0.215 0.000 2.641 142 S HA 0.660 5.131 4.470 0.001 0.000 0.261 142 S C 0.381 175.008 174.600 0.045 0.000 1.257 142 S CA -0.062 58.228 58.200 0.150 0.000 0.983 142 S CB 1.042 64.285 63.200 0.072 0.000 0.990 142 S HN 0.814 nan 8.310 nan 0.000 0.572 143 R N 0.709 121.144 120.500 -0.108 0.000 2.204 143 R HA 0.359 4.699 4.340 0.001 0.000 0.341 143 R C 0.412 176.612 176.300 -0.166 0.000 1.035 143 R CA -0.262 55.653 56.100 -0.310 0.000 0.887 143 R CB 0.321 30.439 30.300 -0.302 0.000 1.114 143 R HN 0.592 nan 8.270 nan 0.000 0.473 144 L N 1.389 122.526 121.223 -0.145 0.000 2.131 144 L HA 0.155 4.496 4.340 0.001 0.000 0.206 144 L C 0.834 177.652 176.870 -0.087 0.000 1.087 144 L CA 0.690 55.479 54.840 -0.086 0.000 0.767 144 L CB 0.041 42.050 42.059 -0.083 0.000 0.917 144 L HN 0.579 nan 8.230 nan 0.000 0.441 145 A N -0.910 121.847 122.820 -0.104 0.000 2.566 145 A HA 0.594 4.915 4.320 0.001 0.000 0.297 145 A C -1.096 176.434 177.584 -0.091 0.000 1.059 145 A CA -0.712 51.278 52.037 -0.079 0.000 0.691 145 A CB 1.125 20.092 19.000 -0.056 0.000 1.282 145 A HN 0.236 nan 8.150 nan 0.000 0.401 146 c N -0.430 118.125 118.600 -0.074 0.000 3.241 146 c HA 1.060 5.631 4.570 0.001 0.000 0.312 146 c C 0.073 174.138 174.090 -0.043 0.000 1.350 146 c CA -0.118 56.167 56.329 -0.073 0.000 1.415 146 c CB 1.232 43.675 42.510 -0.110 0.000 1.770 146 c HN 2.360 nan 8.230 nan 0.000 0.466 147 G N 0.434 109.214 108.800 -0.033 0.000 2.768 147 G HA2 0.572 4.532 3.960 0.001 0.000 0.297 147 G HA3 0.572 4.532 3.960 0.001 0.000 0.297 147 G C -1.348 173.534 174.900 -0.029 0.000 1.430 147 G CA -0.480 44.607 45.100 -0.023 0.000 1.030 147 G HN 1.231 nan 8.290 nan 0.000 0.553 148 V N 2.503 122.398 119.914 -0.033 0.000 2.599 148 V HA 0.114 4.234 4.120 0.001 0.000 0.300 148 V C 0.817 176.874 176.094 -0.062 0.000 1.034 148 V CA 0.164 62.435 62.300 -0.048 0.000 1.115 148 V CB 0.608 32.409 31.823 -0.036 0.000 0.934 148 V HN 0.529 nan 8.190 nan 0.000 0.485 149 I N 4.420 124.922 120.570 -0.113 0.000 2.496 149 I HA 0.515 4.686 4.170 0.001 0.000 0.285 149 I C 0.927 176.966 176.117 -0.130 0.000 1.080 149 I CA 0.737 61.939 61.300 -0.164 0.000 1.404 149 I CB 0.793 38.569 38.000 -0.374 0.000 1.403 149 I HN 0.740 nan 8.210 nan 0.000 0.539 150 G N 6.179 114.928 108.800 -0.085 0.000 2.574 150 G HA2 0.626 4.586 3.960 0.001 0.000 0.299 150 G HA3 0.626 4.586 3.960 0.001 0.000 0.299 150 G C -0.534 174.342 174.900 -0.039 0.000 1.298 150 G CA -0.865 44.200 45.100 -0.057 0.000 0.952 150 G HN 0.445 nan 8.290 nan 0.000 0.477 151 I N 0.742 121.295 120.570 -0.029 0.000 2.815 151 I HA 0.300 4.470 4.170 0.001 0.000 0.291 151 I C 0.849 176.971 176.117 0.009 0.000 1.209 151 I CA 0.238 61.533 61.300 -0.009 0.000 1.431 151 I CB 0.856 38.852 38.000 -0.008 0.000 1.351 151 I HN 0.561 nan 8.210 nan 0.000 0.585 152 A N 5.725 128.561 122.820 0.026 0.000 2.485 152 A HA 0.534 4.855 4.320 0.001 0.000 0.292 152 A C -0.518 177.090 177.584 0.040 0.000 1.147 152 A CA -0.623 51.434 52.037 0.032 0.000 0.750 152 A CB 1.670 20.695 19.000 0.042 0.000 1.331 152 A HN 0.719 nan 8.150 nan 0.000 0.419 153 Q N 0.000 119.824 119.800 0.040 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 153 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481