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 2gbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG 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 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 T N 1.675 116.267 114.554 0.063 0.000 2.814 2 T HA 0.514 4.859 4.350 -0.007 0.000 0.297 2 T C -0.287 174.469 174.700 0.093 0.000 0.956 2 T CA 0.347 62.485 62.100 0.063 0.000 1.123 2 T CB 0.928 69.827 68.868 0.052 0.000 0.902 2 T HN 0.552 nan 8.240 nan 0.000 0.528 3 K N 1.031 121.483 120.400 0.086 0.000 2.422 3 K HA 0.727 5.042 4.320 -0.007 0.000 0.251 3 K C -1.357 175.291 176.600 0.081 0.000 0.933 3 K CA -0.732 55.622 56.287 0.111 0.000 0.798 3 K CB 1.683 34.250 32.500 0.113 0.000 1.238 3 K HN 0.756 nan 8.250 nan 0.000 0.428 4 A N 1.881 124.766 122.820 0.108 0.000 2.594 4 A HA 0.793 5.108 4.320 -0.007 0.000 0.291 4 A C -1.779 175.894 177.584 0.149 0.000 1.105 4 A CA -0.694 51.395 52.037 0.087 0.000 0.694 4 A CB 2.052 21.058 19.000 0.010 0.000 1.291 4 A HN 0.483 nan 8.150 nan 0.000 0.410 5 V N -0.542 119.442 119.914 0.117 0.000 2.969 5 V HA 0.801 4.917 4.120 -0.007 0.000 0.304 5 V C -0.964 175.193 176.094 0.106 0.000 1.192 5 V CA 0.232 62.595 62.300 0.105 0.000 0.962 5 V CB 1.926 33.746 31.823 -0.005 0.000 1.045 5 V HN 2.177 nan 8.190 nan 0.000 0.428 6 A N 5.208 128.113 122.820 0.142 0.000 2.330 6 A HA 0.811 5.126 4.320 -0.007 0.000 0.313 6 A C -1.029 176.578 177.584 0.038 0.000 1.124 6 A CA -0.519 51.572 52.037 0.090 0.000 0.774 6 A CB 1.739 20.831 19.000 0.153 0.000 1.198 6 A HN 1.109 nan 8.150 nan 0.000 0.465 7 V N 4.172 124.093 119.914 0.011 0.000 2.368 7 V HA 0.207 4.323 4.120 -0.007 0.000 0.266 7 V C 0.058 176.151 176.094 -0.003 0.000 1.045 7 V CA -0.068 62.230 62.300 -0.003 0.000 0.899 7 V CB 0.654 32.471 31.823 -0.010 0.000 1.006 7 V HN 0.730 nan 8.190 nan 0.000 0.470 8 L N 6.513 127.737 121.223 0.001 0.000 2.281 8 L HA 0.483 4.819 4.340 -0.007 0.000 0.285 8 L C 0.228 177.086 176.870 -0.019 0.000 1.074 8 L CA 0.099 54.937 54.840 -0.005 0.000 0.817 8 L CB 0.493 42.561 42.059 0.015 0.000 1.168 8 L HN 0.602 nan 8.230 nan 0.000 0.434 9 K N 1.984 122.366 120.400 -0.029 0.000 2.477 9 K HA 0.845 5.160 4.320 -0.007 0.000 0.255 9 K C -0.392 176.184 176.600 -0.040 0.000 0.952 9 K CA -0.746 55.522 56.287 -0.031 0.000 0.826 9 K CB 2.702 35.187 32.500 -0.027 0.000 1.331 9 K HN 0.670 nan 8.250 nan 0.000 0.437 10 G N 0.036 108.814 108.800 -0.038 0.000 2.619 10 G HA2 0.153 4.109 3.960 -0.007 0.000 0.305 10 G HA3 0.153 4.109 3.960 -0.007 0.000 0.305 10 G C -1.253 173.628 174.900 -0.032 0.000 1.330 10 G CA -0.584 44.492 45.100 -0.041 0.000 0.789 10 G HN 0.519 nan 8.290 nan 0.000 0.487 11 D N 0.642 121.025 120.400 -0.030 0.000 2.676 11 D HA 0.388 5.024 4.640 -0.007 0.000 0.239 11 D C 0.790 177.078 176.300 -0.020 0.000 1.213 11 D CA 0.865 54.852 54.000 -0.022 0.000 0.835 11 D CB 0.620 41.408 40.800 -0.020 0.000 1.009 11 D HN 0.689 nan 8.370 nan 0.000 0.479 12 G N 0.921 109.708 108.800 -0.022 0.000 2.619 12 G HA2 0.290 4.246 3.960 -0.007 0.000 0.305 12 G HA3 0.290 4.246 3.960 -0.007 0.000 0.305 12 G C -2.074 172.812 174.900 -0.023 0.000 1.330 12 G CA -0.665 44.422 45.100 -0.021 0.000 0.789 12 G HN -0.190 nan 8.290 nan 0.000 0.487 13 P HA 0.112 nan 4.420 nan 0.000 0.229 13 P C 0.534 177.813 177.300 -0.035 0.000 1.160 13 P CA 0.269 63.354 63.100 -0.025 0.000 0.777 13 P CB 0.212 31.899 31.700 -0.021 0.000 0.814 14 V N 2.899 122.786 119.914 -0.045 0.000 2.479 14 V HA 0.105 4.220 4.120 -0.007 0.000 0.281 14 V C 0.523 176.590 176.094 -0.046 0.000 1.031 14 V CA 0.269 62.533 62.300 -0.059 0.000 1.038 14 V CB -0.048 31.727 31.823 -0.080 0.000 0.981 14 V HN 0.314 nan 8.190 nan 0.000 0.478 15 Q N 3.992 123.767 119.800 -0.042 0.000 2.418 15 Q HA 0.861 5.197 4.340 -0.007 0.000 0.282 15 Q C -0.511 175.472 176.000 -0.028 0.000 1.044 15 Q CA -0.864 54.920 55.803 -0.031 0.000 0.813 15 Q CB 2.787 31.509 28.738 -0.026 0.000 1.428 15 Q HN 0.763 nan 8.270 nan 0.000 0.402 16 G N 0.711 109.499 108.800 -0.020 0.000 2.495 16 G HA2 0.604 4.559 3.960 -0.007 0.000 0.294 16 G HA3 0.604 4.559 3.960 -0.007 0.000 0.294 16 G C -1.791 173.099 174.900 -0.017 0.000 1.397 16 G CA -0.866 44.222 45.100 -0.020 0.000 0.790 16 G HN 0.576 nan 8.290 nan 0.000 0.486 17 I N 0.644 121.194 120.570 -0.032 0.000 2.534 17 I HA 0.430 4.596 4.170 -0.007 0.000 0.288 17 I C -0.988 175.067 176.117 -0.103 0.000 1.077 17 I CA -0.757 60.512 61.300 -0.052 0.000 1.051 17 I CB 2.191 40.156 38.000 -0.059 0.000 1.234 17 I HN 0.167 nan 8.210 nan 0.000 0.425 18 I N 5.232 125.733 120.570 -0.116 0.000 2.436 18 I HA 0.375 4.540 4.170 -0.007 0.000 0.289 18 I C -0.502 175.352 176.117 -0.438 0.000 1.010 18 I CA -0.598 60.547 61.300 -0.258 0.000 1.098 18 I CB 1.638 39.566 38.000 -0.120 0.000 1.266 18 I HN 0.561 nan 8.210 nan 0.000 0.434 19 N N 5.981 124.193 118.700 -0.813 0.000 2.473 19 N HA 0.549 5.285 4.740 -0.007 0.000 0.291 19 N C -1.212 173.639 175.510 -1.098 0.000 1.083 19 N CA -0.263 52.194 53.050 -0.989 0.000 0.951 19 N CB 2.007 39.486 38.487 -1.679 0.000 1.164 19 N HN 0.245 nan 8.380 nan 0.000 0.480 20 F N 0.342 120.063 119.950 -0.381 0.000 2.507 20 F HA 0.367 4.889 4.527 -0.009 0.000 0.325 20 F C 0.492 176.314 175.800 0.037 0.000 1.116 20 F CA -0.742 57.198 58.000 -0.100 0.000 0.930 20 F CB 1.938 40.918 39.000 -0.034 0.000 1.146 20 F HN 0.365 nan 8.300 nan 0.000 0.447 21 E N 2.287 122.727 120.200 0.399 0.000 2.308 21 E HA 0.354 4.699 4.350 -0.007 0.000 0.275 21 E C -1.752 175.009 176.600 0.268 0.000 0.890 21 E CA -0.720 55.895 56.400 0.357 0.000 0.754 21 E CB 2.034 32.028 29.700 0.490 0.000 1.207 21 E HN 0.697 nan 8.360 nan 0.000 0.426 22 Q N 4.201 124.114 119.800 0.187 0.000 2.350 22 Q HA 0.249 4.585 4.340 -0.007 0.000 0.255 22 Q C -0.384 175.676 176.000 0.100 0.000 0.951 22 Q CA -0.342 55.544 55.803 0.138 0.000 0.751 22 Q CB 1.091 29.905 28.738 0.126 0.000 1.296 22 Q HN 0.571 nan 8.270 nan 0.000 0.453 23 K N 1.546 121.996 120.400 0.084 0.000 2.288 23 K HA 0.018 4.334 4.320 -0.007 0.000 0.201 23 K C -0.326 176.303 176.600 0.049 0.000 1.048 23 K CA 0.951 57.275 56.287 0.061 0.000 0.956 23 K CB 0.420 32.949 32.500 0.048 0.000 0.746 23 K HN 0.534 nan 8.250 nan 0.000 0.461 24 E N -0.755 119.474 120.200 0.049 0.000 2.340 24 E HA 0.078 4.423 4.350 -0.007 0.000 0.273 24 E C 0.027 176.652 176.600 0.041 0.000 0.891 24 E CA -0.295 56.128 56.400 0.039 0.000 0.757 24 E CB 1.925 31.644 29.700 0.031 0.000 1.231 24 E HN -0.040 nan 8.360 nan 0.000 0.439 25 S N 1.348 117.067 115.700 0.033 0.000 2.474 25 S HA -0.166 4.299 4.470 -0.007 0.000 0.235 25 S C 1.161 175.777 174.600 0.028 0.000 0.997 25 S CA 1.137 59.355 58.200 0.031 0.000 0.949 25 S CB -0.314 62.898 63.200 0.020 0.000 0.766 25 S HN 0.632 nan 8.310 nan 0.000 0.517 26 N N 1.842 120.558 118.700 0.026 0.000 2.353 26 N HA 0.170 4.905 4.740 -0.007 0.000 0.185 26 N C 0.679 176.209 175.510 0.035 0.000 1.098 26 N CA 0.490 53.554 53.050 0.024 0.000 0.872 26 N CB -0.425 38.072 38.487 0.017 0.000 0.970 26 N HN 0.444 nan 8.380 nan 0.000 0.467 27 G N 1.200 110.026 108.800 0.043 0.000 2.511 27 G HA2 0.500 4.455 3.960 -0.007 0.000 0.316 27 G HA3 0.500 4.455 3.960 -0.007 0.000 0.316 27 G C -2.658 172.283 174.900 0.068 0.000 1.210 27 G CA -1.263 43.868 45.100 0.050 0.000 0.969 27 G HN 0.038 nan 8.290 nan 0.000 0.492 28 P HA 0.205 nan 4.420 nan 0.000 0.272 28 P C -0.528 176.844 177.300 0.121 0.000 1.230 28 P CA -0.262 62.894 63.100 0.093 0.000 0.788 28 P CB 1.210 32.959 31.700 0.081 0.000 0.949 29 V N 2.710 122.718 119.914 0.156 0.000 2.333 29 V HA 0.189 4.305 4.120 -0.007 0.000 0.274 29 V C 0.790 177.024 176.094 0.235 0.000 1.028 29 V CA -0.577 61.850 62.300 0.213 0.000 0.851 29 V CB 0.474 32.451 31.823 0.256 0.000 1.000 29 V HN 0.417 nan 8.190 nan 0.000 0.456 30 K N 3.609 124.161 120.400 0.254 0.000 2.368 30 K HA 0.463 4.778 4.320 -0.007 0.000 0.282 30 K C -0.774 176.059 176.600 0.389 0.000 1.035 30 K CA -0.227 56.235 56.287 0.292 0.000 0.973 30 K CB 1.317 33.962 32.500 0.242 0.000 0.957 30 K HN 0.479 nan 8.250 nan 0.000 0.474 31 V N 4.190 124.275 119.914 0.285 0.000 2.409 31 V HA 0.429 4.545 4.120 -0.007 0.000 0.290 31 V C -0.945 175.260 176.094 0.184 0.000 1.017 31 V CA -0.934 61.380 62.300 0.023 0.000 0.841 31 V CB 0.120 31.929 31.823 -0.023 0.000 1.003 31 V HN 0.893 nan 8.190 nan 0.000 0.426 32 W N 3.535 124.730 121.300 -0.175 0.000 3.127 32 W HA 0.969 5.623 4.660 -0.009 0.000 0.330 32 W C -0.035 176.412 176.519 -0.120 0.000 1.187 32 W CA -0.131 57.143 57.345 -0.119 0.000 1.198 32 W CB 1.686 31.102 29.460 -0.074 0.000 1.408 32 W HN 0.897 nan 8.180 nan 0.000 0.529 33 G N 0.977 109.751 108.800 -0.044 0.000 2.392 33 G HA2 0.566 4.521 3.960 -0.007 0.000 0.260 33 G HA3 0.566 4.521 3.960 -0.007 0.000 0.260 33 G C -1.120 173.757 174.900 -0.038 0.000 1.226 33 G CA -0.253 44.785 45.100 -0.104 0.000 0.913 33 G HN 1.522 nan 8.290 nan 0.000 0.483 34 S N -1.307 114.360 115.700 -0.055 0.000 2.570 34 S HA 0.791 5.257 4.470 -0.007 0.000 0.270 34 S C -1.369 173.199 174.600 -0.053 0.000 1.149 34 S CA -0.774 57.395 58.200 -0.051 0.000 0.837 34 S CB 1.750 64.934 63.200 -0.026 0.000 1.124 34 S HN 1.020 nan 8.310 nan 0.000 0.465 35 I N 1.816 122.348 120.570 -0.062 0.000 2.498 35 I HA 0.513 4.679 4.170 -0.007 0.000 0.290 35 I C -0.309 175.773 176.117 -0.059 0.000 1.032 35 I CA -0.779 60.487 61.300 -0.057 0.000 1.073 35 I CB 2.316 40.275 38.000 -0.068 0.000 1.251 35 I HN 0.879 nan 8.210 nan 0.000 0.426 36 K N 2.878 123.247 120.400 -0.051 0.000 2.313 36 K HA 0.819 5.135 4.320 -0.007 0.000 0.235 36 K C 0.597 177.163 176.600 -0.056 0.000 1.035 36 K CA -0.429 55.830 56.287 -0.046 0.000 0.868 36 K CB 1.825 34.306 32.500 -0.031 0.000 1.232 36 K HN 0.750 nan 8.250 nan 0.000 0.459 37 G N 0.118 108.889 108.800 -0.047 0.000 2.143 37 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.249 37 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.249 37 G C -0.224 174.634 174.900 -0.069 0.000 0.981 37 G CA 0.230 45.302 45.100 -0.047 0.000 0.665 37 G HN 0.367 nan 8.290 nan 0.000 0.528 38 L N 1.415 122.583 121.223 -0.093 0.000 2.399 38 L HA 0.555 4.891 4.340 -0.007 0.000 0.266 38 L C 1.520 178.380 176.870 -0.018 0.000 1.114 38 L CA -0.243 54.502 54.840 -0.158 0.000 0.804 38 L CB 1.154 43.056 42.059 -0.262 0.000 1.146 38 L HN 0.358 nan 8.230 nan 0.000 0.451 39 T N -1.350 113.254 114.554 0.083 0.000 2.919 39 T HA 0.098 4.444 4.350 -0.007 0.000 0.302 39 T C 0.048 174.884 174.700 0.227 0.000 1.031 39 T CA -0.758 61.440 62.100 0.163 0.000 1.127 39 T CB 0.923 69.902 68.868 0.185 0.000 0.952 39 T HN 0.642 nan 8.240 nan 0.000 0.540 40 E N 1.368 121.636 120.200 0.113 0.000 2.502 40 E HA 0.379 4.725 4.350 -0.007 0.000 0.261 40 E C 0.810 177.451 176.600 0.070 0.000 0.974 40 E CA 0.908 57.357 56.400 0.082 0.000 0.936 40 E CB -0.573 29.152 29.700 0.041 0.000 0.926 40 E HN 1.162 nan 8.360 nan 0.000 0.459 41 G N 2.483 111.317 108.800 0.056 0.000 2.352 41 G HA2 -0.130 3.825 3.960 -0.007 0.000 0.324 41 G HA3 -0.130 3.825 3.960 -0.007 0.000 0.324 41 G C -1.045 173.840 174.900 -0.025 0.000 1.249 41 G CA -0.545 44.549 45.100 -0.011 0.000 1.053 41 G HN 0.551 nan 8.290 nan 0.000 0.492 42 L N 1.235 122.385 121.223 -0.123 0.000 2.334 42 L HA 0.599 4.934 4.340 -0.007 0.000 0.277 42 L C 0.044 176.745 176.870 -0.282 0.000 1.075 42 L CA -0.766 54.017 54.840 -0.095 0.000 0.804 42 L CB 1.290 43.319 42.059 -0.051 0.000 1.174 42 L HN 0.552 nan 8.230 nan 0.000 0.438 43 H N 1.517 120.606 119.070 0.031 0.000 2.667 43 H HA 0.218 4.770 4.556 -0.008 0.000 0.353 43 H C 0.009 175.384 175.328 0.078 0.000 1.072 43 H CA -0.649 55.435 56.048 0.059 0.000 1.214 43 H CB 2.119 31.915 29.762 0.057 0.000 1.600 43 H HN 0.781 nan 8.280 nan 0.000 0.527 44 G N 1.556 110.450 108.800 0.157 0.000 2.474 44 G HA2 0.086 4.042 3.960 -0.007 0.000 0.233 44 G HA3 0.086 4.042 3.960 -0.007 0.000 0.233 44 G C -0.834 174.122 174.900 0.093 0.000 1.278 44 G CA 0.167 45.251 45.100 -0.028 0.000 0.861 44 G HN 0.415 nan 8.290 nan 0.000 0.567 45 F N 2.632 122.429 119.950 -0.256 0.000 2.810 45 F HA 0.423 4.945 4.527 -0.009 0.000 0.373 45 F C -0.206 175.656 175.800 0.104 0.000 1.174 45 F CA -0.956 57.037 58.000 -0.013 0.000 1.141 45 F CB 0.785 39.825 39.000 0.066 0.000 1.420 45 F HN 0.592 nan 8.300 nan 0.000 0.518 46 H N 2.922 122.045 119.070 0.089 0.000 2.690 46 H HA 0.653 5.205 4.556 -0.006 0.000 0.368 46 H C -1.014 174.291 175.328 -0.039 0.000 1.150 46 H CA -1.526 54.541 56.048 0.032 0.000 1.174 46 H CB 2.435 32.206 29.762 0.014 0.000 1.684 46 H HN 0.159 nan 8.280 nan 0.000 0.538 47 V N 3.653 123.603 119.914 0.059 0.000 2.432 47 V HA 0.093 4.209 4.120 -0.007 0.000 0.275 47 V C 0.187 176.238 176.094 -0.071 0.000 1.043 47 V CA -0.379 61.926 62.300 0.009 0.000 0.925 47 V CB 0.371 32.193 31.823 -0.003 0.000 0.985 47 V HN 0.742 nan 8.190 nan 0.000 0.466 48 H N 2.765 121.782 119.070 -0.088 0.000 2.533 48 H HA 0.267 4.820 4.556 -0.005 0.000 0.343 48 H C 0.771 175.998 175.328 -0.167 0.000 1.160 48 H CA -0.499 55.489 56.048 -0.100 0.000 1.218 48 H CB 2.438 32.149 29.762 -0.085 0.000 1.566 48 H HN 0.740 nan 8.280 nan 0.000 0.522 49 E N 1.825 121.939 120.200 -0.143 0.000 2.110 49 E HA -0.094 4.252 4.350 -0.007 0.000 0.193 49 E C -0.491 175.736 176.600 -0.621 0.000 0.988 49 E CA 1.103 57.211 56.400 -0.487 0.000 0.804 49 E CB 0.337 29.555 29.700 -0.804 0.000 0.745 49 E HN 0.240 nan 8.360 nan 0.000 0.458 50 F N -0.704 119.238 119.950 -0.013 0.000 2.579 50 F HA 0.490 5.014 4.527 -0.005 0.000 0.324 50 F C 0.813 176.583 175.800 -0.050 0.000 1.058 50 F CA -0.728 57.249 58.000 -0.038 0.000 0.944 50 F CB 1.301 40.294 39.000 -0.011 0.000 1.245 50 F HN -0.173 nan 8.300 nan 0.000 0.477 51 G N 0.245 109.137 108.800 0.154 0.000 2.527 51 G HA2 0.241 4.197 3.960 -0.007 0.000 0.248 51 G HA3 0.241 4.197 3.960 -0.007 0.000 0.248 51 G C -0.812 174.121 174.900 0.055 0.000 1.231 51 G CA -0.580 44.557 45.100 0.060 0.000 0.838 51 G HN 0.530 nan 8.290 nan 0.000 0.570 52 D N -0.555 119.853 120.400 0.014 0.000 2.533 52 D HA -0.034 4.602 4.640 -0.007 0.000 0.236 52 D C 1.403 177.694 176.300 -0.015 0.000 1.137 52 D CA 0.508 54.505 54.000 -0.004 0.000 0.867 52 D CB 0.603 41.392 40.800 -0.019 0.000 1.170 52 D HN 0.664 nan 8.370 nan 0.000 0.474 53 N N -0.512 118.172 118.700 -0.027 0.000 2.204 53 N HA 0.006 4.742 4.740 -0.007 0.000 0.219 53 N C -0.442 175.049 175.510 -0.033 0.000 1.151 53 N CA -0.465 52.562 53.050 -0.038 0.000 0.867 53 N CB 0.488 38.938 38.487 -0.063 0.000 1.043 53 N HN 0.332 nan 8.380 nan 0.000 0.516 54 T N -3.076 111.462 114.554 -0.027 0.000 2.896 54 T HA 0.702 5.047 4.350 -0.007 0.000 0.297 54 T C -0.437 174.250 174.700 -0.022 0.000 1.108 54 T CA -0.950 61.136 62.100 -0.024 0.000 1.004 54 T CB 1.802 70.656 68.868 -0.022 0.000 1.159 54 T HN 0.148 nan 8.240 nan 0.000 0.499 55 A N 0.437 123.245 122.820 -0.020 0.000 2.440 55 A HA 0.617 4.932 4.320 -0.007 0.000 0.251 55 A C 1.508 179.080 177.584 -0.019 0.000 1.089 55 A CA 0.158 52.183 52.037 -0.019 0.000 0.779 55 A CB -1.129 17.861 19.000 -0.017 0.000 1.022 55 A HN 2.471 nan 8.150 nan 0.000 0.492 56 G N 0.961 109.748 108.800 -0.021 0.000 2.356 56 G HA2 0.152 4.107 3.960 -0.007 0.000 0.296 56 G HA3 0.152 4.107 3.960 -0.007 0.000 0.296 56 G C 0.549 175.435 174.900 -0.024 0.000 1.022 56 G CA 0.608 45.695 45.100 -0.022 0.000 0.961 56 G HN 2.132 nan 8.290 nan 0.000 0.510 57 A N -0.310 122.494 122.820 -0.027 0.000 2.511 57 A HA 0.607 4.923 4.320 -0.007 0.000 0.242 57 A C 1.615 179.178 177.584 -0.034 0.000 1.069 57 A CA 1.338 53.358 52.037 -0.028 0.000 0.763 57 A CB 0.284 19.266 19.000 -0.030 0.000 1.001 57 A HN 1.532 nan 8.150 nan 0.000 0.498 58 T N -0.355 114.183 114.554 -0.027 0.000 3.023 58 T HA 0.160 4.506 4.350 -0.007 0.000 0.249 58 T C 1.049 175.729 174.700 -0.034 0.000 1.050 58 T CA 0.705 62.787 62.100 -0.029 0.000 1.088 58 T CB -0.221 68.638 68.868 -0.014 0.000 0.946 58 T HN 0.654 nan 8.240 nan 0.000 0.480 59 S N 0.585 116.270 115.700 -0.024 0.000 2.565 59 S HA 0.605 5.070 4.470 -0.007 0.000 0.276 59 S C 1.532 176.093 174.600 -0.065 0.000 1.326 59 S CA -0.110 58.080 58.200 -0.016 0.000 1.045 59 S CB 0.783 63.990 63.200 0.013 0.000 0.918 59 S HN 0.504 nan 8.310 nan 0.000 0.505 60 A N 4.125 126.888 122.820 -0.096 0.000 1.968 60 A HA 0.472 4.788 4.320 -0.007 0.000 0.217 60 A C 1.400 178.869 177.584 -0.192 0.000 1.169 60 A CA 0.961 52.810 52.037 -0.313 0.000 0.638 60 A CB -1.539 17.218 19.000 -0.405 0.000 0.812 60 A HN 2.059 nan 8.150 nan 0.000 0.446 61 G N -1.516 107.320 108.800 0.061 0.000 2.795 61 G HA2 -0.038 3.917 3.960 -0.007 0.000 0.664 61 G HA3 -0.038 3.917 3.960 -0.007 0.000 0.664 61 G C -2.959 172.153 174.900 0.353 0.000 1.381 61 G CA -0.487 44.733 45.100 0.199 0.000 0.853 61 G HN 0.321 nan 8.290 nan 0.000 0.545 62 P HA 0.253 nan 4.420 nan 0.000 0.266 62 P C 0.285 177.668 177.300 0.140 0.000 1.195 62 P CA 0.135 63.366 63.100 0.218 0.000 0.768 62 P CB 0.191 31.979 31.700 0.147 0.000 0.838 63 H N 0.827 119.822 119.070 -0.125 0.000 2.852 63 H HA 0.073 4.625 4.556 -0.007 0.000 0.362 63 H C -0.124 175.080 175.328 -0.207 0.000 1.122 63 H CA 0.400 56.253 56.048 -0.325 0.000 1.419 63 H CB -0.158 29.413 29.762 -0.319 0.000 1.401 63 H HN 0.306 nan 8.280 nan 0.000 0.609 64 F N 2.979 122.788 119.950 -0.235 0.000 2.468 64 F HA 0.137 4.664 4.527 -0.001 0.000 0.356 64 F C 0.051 175.719 175.800 -0.219 0.000 1.167 64 F CA -0.579 57.282 58.000 -0.232 0.000 1.135 64 F CB -0.467 38.413 39.000 -0.199 0.000 1.197 64 F HN 0.473 nan 8.300 nan 0.000 0.569 65 N N 7.746 126.125 118.700 -0.535 0.000 2.673 65 N HA 0.287 5.023 4.740 -0.007 0.000 0.265 65 N C -2.122 173.104 175.510 -0.474 0.000 1.709 65 N CA -1.420 51.298 53.050 -0.555 0.000 0.792 65 N CB 0.590 38.658 38.487 -0.698 0.000 1.286 65 N HN 0.213 nan 8.380 nan 0.000 0.506 66 P HA -0.052 nan 4.420 nan 0.000 0.221 66 P C 0.928 178.098 177.300 -0.217 0.000 1.150 66 P CA 0.742 63.623 63.100 -0.364 0.000 0.800 66 P CB 0.551 32.008 31.700 -0.404 0.000 0.787 67 L N -0.957 120.120 121.223 -0.243 0.000 2.591 67 L HA 0.129 4.464 4.340 -0.007 0.000 0.228 67 L C 0.504 177.316 176.870 -0.097 0.000 1.133 67 L CA 0.034 54.801 54.840 -0.123 0.000 0.880 67 L CB -0.738 41.261 42.059 -0.101 0.000 1.033 67 L HN -0.129 nan 8.230 nan 0.000 0.450 68 S N 0.810 116.433 115.700 -0.127 0.000 3.631 68 S HA -0.130 4.336 4.470 -0.007 0.000 0.366 68 S C 0.447 175.021 174.600 -0.044 0.000 0.993 68 S CA 0.471 58.617 58.200 -0.091 0.000 1.167 68 S CB -1.028 62.134 63.200 -0.063 0.000 0.909 68 S HN 0.386 nan 8.310 nan 0.000 0.478 69 R N 1.110 121.601 120.500 -0.014 0.000 2.549 69 R HA 0.480 4.816 4.340 -0.007 0.000 0.259 69 R C 0.697 177.057 176.300 0.101 0.000 1.095 69 R CA -0.578 55.539 56.100 0.027 0.000 1.148 69 R CB 0.413 30.719 30.300 0.011 0.000 1.181 69 R HN 0.337 nan 8.270 nan 0.000 0.571 70 K N 0.707 121.125 120.400 0.030 0.000 2.126 70 K HA 0.080 4.395 4.320 -0.007 0.000 0.257 70 K C 0.030 176.533 176.600 -0.161 0.000 1.007 70 K CA -0.436 55.858 56.287 0.011 0.000 0.928 70 K CB 0.336 32.819 32.500 -0.028 0.000 1.013 70 K HN 0.450 nan 8.250 nan 0.000 0.473 71 H N -0.184 118.647 119.070 -0.399 0.000 2.848 71 H HA 0.244 4.799 4.556 -0.003 0.000 0.341 71 H C -0.016 175.071 175.328 -0.403 0.000 1.060 71 H CA 0.855 56.426 56.048 -0.794 0.000 1.444 71 H CB 0.502 29.878 29.762 -0.645 0.000 1.446 71 H HN 0.664 nan 8.280 nan 0.000 0.583 72 G N 2.141 110.330 108.800 -1.018 0.000 2.921 72 G HA2 0.506 4.462 3.960 -0.007 0.000 0.291 72 G HA3 0.506 4.462 3.960 -0.007 0.000 0.291 72 G C -0.263 174.273 174.900 -0.606 0.000 1.370 72 G CA -0.587 44.120 45.100 -0.654 0.000 0.847 72 G HN 0.899 nan 8.290 nan 0.000 0.532 73 G N -0.860 107.768 108.800 -0.287 0.000 2.562 73 G HA2 0.523 4.478 3.960 -0.007 0.000 0.275 73 G HA3 0.523 4.478 3.960 -0.007 0.000 0.275 73 G C -1.049 173.796 174.900 -0.091 0.000 1.196 73 G CA -0.820 44.197 45.100 -0.138 0.000 0.908 73 G HN 0.355 nan 8.290 nan 0.000 0.524 74 P HA 0.010 nan 4.420 nan 0.000 0.229 74 P C 1.040 178.346 177.300 0.011 0.000 1.160 74 P CA 0.941 64.053 63.100 0.021 0.000 0.777 74 P CB 0.352 32.100 31.700 0.080 0.000 0.814 75 K N -0.656 119.743 120.400 -0.001 0.000 2.365 75 K HA 0.042 4.358 4.320 -0.007 0.000 0.197 75 K C 0.312 176.901 176.600 -0.018 0.000 1.042 75 K CA 0.227 56.513 56.287 -0.002 0.000 0.987 75 K CB -0.062 32.438 32.500 -0.000 0.000 0.779 75 K HN 0.197 nan 8.250 nan 0.000 0.484 76 D N 1.126 121.501 120.400 -0.041 0.000 2.304 76 D HA -0.024 4.612 4.640 -0.007 0.000 0.247 76 D C 0.768 177.039 176.300 -0.048 0.000 1.089 76 D CA 0.076 54.044 54.000 -0.054 0.000 0.910 76 D CB 1.619 42.365 40.800 -0.090 0.000 1.199 76 D HN 0.080 nan 8.370 nan 0.000 0.426 77 E N 0.851 121.028 120.200 -0.039 0.000 2.107 77 E HA -0.188 4.158 4.350 -0.007 0.000 0.191 77 E C 0.052 176.625 176.600 -0.045 0.000 0.982 77 E CA 0.671 57.052 56.400 -0.031 0.000 0.809 77 E CB 0.282 29.970 29.700 -0.021 0.000 0.756 77 E HN 0.257 nan 8.360 nan 0.000 0.459 78 E N 0.932 121.096 120.200 -0.060 0.000 1.996 78 E HA 0.118 4.464 4.350 -0.007 0.000 0.280 78 E C -0.983 175.541 176.600 -0.127 0.000 1.092 78 E CA -0.161 56.194 56.400 -0.075 0.000 0.862 78 E CB 0.192 29.851 29.700 -0.068 0.000 1.066 78 E HN 0.254 nan 8.360 nan 0.000 0.396 79 R N 1.956 122.380 120.500 -0.125 0.000 2.712 79 R HA 0.392 4.727 4.340 -0.007 0.000 0.272 79 R C -0.867 175.374 176.300 -0.098 0.000 1.032 79 R CA -0.936 55.043 56.100 -0.202 0.000 0.874 79 R CB 0.588 30.781 30.300 -0.180 0.000 1.256 79 R HN 0.396 nan 8.270 nan 0.000 0.468 80 H N -0.155 118.829 119.070 -0.145 0.000 2.607 80 H HA 0.107 4.658 4.556 -0.009 0.000 0.367 80 H C 1.068 176.293 175.328 -0.172 0.000 1.181 80 H CA -0.691 55.258 56.048 -0.166 0.000 1.402 80 H CB 1.498 31.192 29.762 -0.113 0.000 1.474 80 H HN 0.262 nan 8.280 nan 0.000 0.596 81 V N 2.104 121.922 119.914 -0.161 0.000 2.392 81 V HA -0.212 3.903 4.120 -0.007 0.000 0.249 81 V C 2.227 178.337 176.094 0.026 0.000 1.059 81 V CA 2.321 64.506 62.300 -0.193 0.000 1.051 81 V CB -0.671 30.818 31.823 -0.557 0.000 0.658 81 V HN 1.061 nan 8.190 nan 0.000 0.455 82 G N -0.860 107.997 108.800 0.094 0.000 3.088 82 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.212 82 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.212 82 G C 0.120 175.117 174.900 0.162 0.000 1.173 82 G CA -0.143 45.052 45.100 0.157 0.000 0.779 82 G HN 0.428 nan 8.290 nan 0.000 0.540 83 D N 1.029 121.509 120.400 0.133 0.000 2.470 83 D HA 0.179 4.815 4.640 -0.007 0.000 0.226 83 D C 1.274 177.692 176.300 0.197 0.000 1.196 83 D CA -0.007 54.072 54.000 0.133 0.000 0.979 83 D CB 0.909 41.666 40.800 -0.072 0.000 1.059 83 D HN 0.171 nan 8.370 nan 0.000 0.515 84 L N 0.719 122.136 121.223 0.324 0.000 2.628 84 L HA 0.229 4.565 4.340 -0.007 0.000 0.229 84 L C 1.616 178.709 176.870 0.373 0.000 1.137 84 L CA -0.159 54.878 54.840 0.328 0.000 0.909 84 L CB -0.253 42.020 42.059 0.355 0.000 1.137 84 L HN 0.485 nan 8.230 nan 0.000 0.470 85 G N 0.884 109.912 108.800 0.381 0.000 2.527 85 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.262 85 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.262 85 G C -0.242 174.818 174.900 0.268 0.000 1.153 85 G CA -0.407 44.866 45.100 0.288 0.000 0.954 85 G HN 0.266 nan 8.290 nan 0.000 0.552 86 N N 0.362 119.169 118.700 0.178 0.000 2.238 86 N HA 0.588 5.323 4.740 -0.007 0.000 0.302 86 N C 0.035 175.565 175.510 0.035 0.000 1.072 86 N CA 0.293 53.414 53.050 0.119 0.000 0.792 86 N CB 2.251 40.784 38.487 0.076 0.000 1.425 86 N HN 1.250 nan 8.380 nan 0.000 0.478 87 V N -0.669 119.233 119.914 -0.021 0.000 2.716 87 V HA 0.692 4.807 4.120 -0.007 0.000 0.304 87 V C 0.158 176.246 176.094 -0.010 0.000 1.053 87 V CA -0.284 61.934 62.300 -0.138 0.000 0.984 87 V CB 1.453 33.070 31.823 -0.344 0.000 1.021 87 V HN 0.547 nan 8.190 nan 0.000 0.467 88 T N 3.750 118.289 114.554 -0.026 0.000 2.770 88 T HA 0.742 5.088 4.350 -0.007 0.000 0.283 88 T C 0.055 174.769 174.700 0.024 0.000 0.988 88 T CA 0.115 62.226 62.100 0.018 0.000 0.957 88 T CB 1.174 70.041 68.868 -0.000 0.000 0.930 88 T HN 1.314 nan 8.240 nan 0.000 0.443 89 A N 3.608 126.474 122.820 0.078 0.000 2.301 89 A HA 0.615 4.931 4.320 -0.007 0.000 0.298 89 A C 0.423 178.030 177.584 0.038 0.000 1.185 89 A CA -0.888 51.182 52.037 0.055 0.000 0.830 89 A CB 0.261 19.317 19.000 0.094 0.000 1.112 89 A HN 0.865 nan 8.150 nan 0.000 0.508 90 D N 1.498 121.908 120.400 0.017 0.000 2.414 90 D HA 0.049 4.684 4.640 -0.007 0.000 0.259 90 D C 1.073 177.383 176.300 0.017 0.000 1.269 90 D CA -0.046 53.962 54.000 0.013 0.000 1.028 90 D CB 0.363 41.166 40.800 0.004 0.000 1.093 90 D HN 0.553 nan 8.370 nan 0.000 0.545 91 K N -1.098 119.309 120.400 0.012 0.000 2.283 91 K HA -0.108 4.208 4.320 -0.007 0.000 0.202 91 K C 0.435 177.041 176.600 0.011 0.000 1.048 91 K CA 1.112 57.406 56.287 0.013 0.000 0.948 91 K CB -0.114 32.392 32.500 0.009 0.000 0.742 91 K HN 0.196 nan 8.250 nan 0.000 0.458 92 D N 0.477 120.882 120.400 0.007 0.000 2.349 92 D HA 0.040 4.676 4.640 -0.007 0.000 0.215 92 D C 0.939 177.240 176.300 0.001 0.000 1.016 92 D CA 1.049 55.051 54.000 0.003 0.000 0.870 92 D CB 0.666 41.466 40.800 -0.000 0.000 0.917 92 D HN 0.547 nan 8.370 nan 0.000 0.524 93 G N 0.556 109.359 108.800 0.005 0.000 2.132 93 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.234 93 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.234 93 G C 0.231 175.119 174.900 -0.019 0.000 0.989 93 G CA 0.119 45.218 45.100 -0.002 0.000 0.676 93 G HN 0.260 nan 8.290 nan 0.000 0.522 94 V N 0.567 120.472 119.914 -0.015 0.000 2.427 94 V HA 0.788 4.904 4.120 -0.007 0.000 0.286 94 V C 0.547 176.626 176.094 -0.026 0.000 1.034 94 V CA -0.037 62.249 62.300 -0.024 0.000 0.893 94 V CB 1.690 33.502 31.823 -0.017 0.000 0.982 94 V HN 1.241 nan 8.190 nan 0.000 0.452 95 A N 3.404 126.197 122.820 -0.044 0.000 2.323 95 A HA 0.633 4.949 4.320 -0.007 0.000 0.305 95 A C -0.717 176.825 177.584 -0.069 0.000 1.275 95 A CA -0.574 51.429 52.037 -0.056 0.000 0.804 95 A CB 0.405 19.357 19.000 -0.079 0.000 1.152 95 A HN 0.822 nan 8.150 nan 0.000 0.487 96 D N 1.445 121.815 120.400 -0.050 0.000 2.295 96 D HA 0.429 5.064 4.640 -0.007 0.000 0.248 96 D C -0.260 176.004 176.300 -0.059 0.000 1.154 96 D CA 0.438 54.414 54.000 -0.040 0.000 0.857 96 D CB 1.447 42.240 40.800 -0.012 0.000 1.117 96 D HN 0.238 nan 8.370 nan 0.000 0.468 97 V N 2.309 122.179 119.914 -0.073 0.000 2.427 97 V HA 0.527 4.642 4.120 -0.007 0.000 0.286 97 V C 0.097 176.196 176.094 0.010 0.000 1.034 97 V CA -0.389 61.848 62.300 -0.105 0.000 0.893 97 V CB 1.578 33.266 31.823 -0.225 0.000 0.982 97 V HN 0.527 nan 8.190 nan 0.000 0.452 98 S N 5.784 121.495 115.700 0.018 0.000 2.385 98 S HA 0.561 5.027 4.470 -0.007 0.000 0.191 98 S C -0.754 173.880 174.600 0.057 0.000 1.196 98 S CA -0.574 57.670 58.200 0.073 0.000 1.178 98 S CB 0.016 63.243 63.200 0.046 0.000 1.258 98 S HN 0.680 nan 8.310 nan 0.000 0.430 99 I N -0.015 120.608 120.570 0.088 0.000 3.170 99 I HA 0.831 4.997 4.170 -0.007 0.000 0.312 99 I C -0.670 175.518 176.117 0.119 0.000 1.085 99 I CA -1.008 60.348 61.300 0.092 0.000 0.999 99 I CB 2.050 40.115 38.000 0.108 0.000 1.233 99 I HN 0.400 nan 8.210 nan 0.000 0.467 100 E N 1.004 121.270 120.200 0.110 0.000 2.275 100 E HA 0.435 4.781 4.350 -0.007 0.000 0.270 100 E C -2.005 174.668 176.600 0.122 0.000 0.882 100 E CA -0.508 55.961 56.400 0.115 0.000 0.758 100 E CB 2.122 31.870 29.700 0.080 0.000 1.195 100 E HN 0.753 nan 8.360 nan 0.000 0.419 101 D N 1.241 121.727 120.400 0.143 0.000 2.780 101 D HA 0.334 4.970 4.640 -0.007 0.000 0.242 101 D C -0.628 175.746 176.300 0.124 0.000 1.135 101 D CA -0.420 53.661 54.000 0.136 0.000 0.859 101 D CB 1.866 42.767 40.800 0.169 0.000 1.530 101 D HN 0.220 nan 8.370 nan 0.000 0.493 102 S N 1.275 117.035 115.700 0.100 0.000 2.554 102 S HA 0.113 4.579 4.470 -0.007 0.000 0.226 102 S C 1.126 175.784 174.600 0.097 0.000 0.980 102 S CA -0.274 57.979 58.200 0.090 0.000 0.939 102 S CB 0.580 63.820 63.200 0.067 0.000 0.832 102 S HN 0.392 nan 8.310 nan 0.000 0.486 103 V N 1.724 121.702 119.914 0.108 0.000 2.788 103 V HA 0.263 4.378 4.120 -0.007 0.000 0.241 103 V C 0.984 177.170 176.094 0.153 0.000 1.083 103 V CA 0.159 62.529 62.300 0.116 0.000 1.103 103 V CB -0.237 31.631 31.823 0.074 0.000 0.800 103 V HN 0.546 nan 8.190 nan 0.000 0.476 104 I N -0.821 119.839 120.570 0.150 0.000 2.938 104 I HA 0.480 4.646 4.170 -0.007 0.000 0.285 104 I C 0.139 176.353 176.117 0.163 0.000 1.182 104 I CA 0.554 61.956 61.300 0.170 0.000 1.388 104 I CB 0.784 38.881 38.000 0.162 0.000 1.390 104 I HN 0.145 nan 8.210 nan 0.000 0.600 105 S N 2.762 118.552 115.700 0.151 0.000 2.607 105 S HA 0.557 5.022 4.470 -0.007 0.000 0.273 105 S C -0.003 174.631 174.600 0.056 0.000 1.148 105 S CA -0.903 57.363 58.200 0.111 0.000 0.833 105 S CB 1.717 64.985 63.200 0.113 0.000 1.130 105 S HN 0.712 nan 8.310 nan 0.000 0.470 106 L N 2.176 123.424 121.223 0.040 0.000 2.640 106 L HA 0.339 4.675 4.340 -0.007 0.000 0.230 106 L C 0.302 177.174 176.870 0.003 0.000 1.123 106 L CA -0.016 54.823 54.840 -0.002 0.000 0.900 106 L CB 0.146 42.217 42.059 0.019 0.000 1.146 106 L HN 0.686 nan 8.230 nan 0.000 0.484 107 S N -1.610 114.103 115.700 0.022 0.000 2.607 107 S HA 0.845 5.310 4.470 -0.007 0.000 0.273 107 S C -0.057 174.557 174.600 0.024 0.000 1.148 107 S CA -0.183 58.027 58.200 0.017 0.000 0.833 107 S CB 2.455 65.664 63.200 0.016 0.000 1.130 107 S HN 0.286 nan 8.310 nan 0.000 0.470 108 G N 1.354 110.163 108.800 0.016 0.000 2.681 108 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.220 108 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.220 108 G C -0.109 174.814 174.900 0.038 0.000 1.353 108 G CA 0.397 45.502 45.100 0.008 0.000 0.872 108 G HN 0.738 nan 8.290 nan 0.000 0.557 109 D N -0.343 120.067 120.400 0.016 0.000 2.133 109 D HA -0.062 4.574 4.640 -0.007 0.000 0.195 109 D C 1.801 178.285 176.300 0.307 0.000 0.997 109 D CA 1.845 55.900 54.000 0.093 0.000 0.840 109 D CB -0.254 40.546 40.800 -0.001 0.000 0.947 109 D HN 0.658 nan 8.370 nan 0.000 0.452 110 H N -0.422 118.728 119.070 0.134 0.000 2.524 110 H HA 0.466 5.015 4.556 -0.012 0.000 0.280 110 H C 0.395 175.870 175.328 0.245 0.000 1.018 110 H CA -0.619 55.575 56.048 0.244 0.000 1.165 110 H CB 0.354 30.189 29.762 0.121 0.000 1.411 110 H HN -0.005 nan 8.280 nan 0.000 0.569 111 A N 1.848 124.794 122.820 0.210 0.000 2.567 111 A HA 0.011 4.327 4.320 -0.007 0.000 0.240 111 A C 1.293 178.811 177.584 -0.109 0.000 1.053 111 A CA 0.074 52.137 52.037 0.043 0.000 0.755 111 A CB -0.424 18.573 19.000 -0.004 0.000 0.978 111 A HN 0.673 nan 8.150 nan 0.000 0.507 112 I N 0.907 121.370 120.570 -0.178 0.000 3.928 112 I HA 0.267 4.432 4.170 -0.007 0.000 0.335 112 I C -0.269 175.641 176.117 -0.345 0.000 1.325 112 I CA -0.547 60.540 61.300 -0.354 0.000 1.107 112 I CB -0.115 37.691 38.000 -0.323 0.000 1.014 112 I HN 0.276 nan 8.210 nan 0.000 0.400 113 I N 3.622 124.043 120.570 -0.249 0.000 2.618 113 I HA 0.144 4.310 4.170 -0.007 0.000 0.284 113 I C 1.561 177.568 176.117 -0.183 0.000 1.146 113 I CA 1.230 62.411 61.300 -0.199 0.000 1.425 113 I CB -0.143 37.782 38.000 -0.124 0.000 1.383 113 I HN 0.605 nan 8.210 nan 0.000 0.562 114 G N 6.166 114.871 108.800 -0.158 0.000 2.179 114 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.260 114 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.260 114 G C 0.613 175.426 174.900 -0.145 0.000 0.977 114 G CA -0.157 44.870 45.100 -0.122 0.000 0.641 114 G HN 0.582 nan 8.290 nan 0.000 0.533 115 R N -0.314 120.051 120.500 -0.225 0.000 2.700 115 R HA 0.660 4.996 4.340 -0.007 0.000 0.253 115 R C -0.468 175.728 176.300 -0.175 0.000 1.091 115 R CA -0.238 55.711 56.100 -0.251 0.000 1.104 115 R CB 0.765 30.791 30.300 -0.458 0.000 1.202 115 R HN 0.121 nan 8.270 nan 0.000 0.532 116 T N 1.842 116.323 114.554 -0.121 0.000 2.770 116 T HA 0.264 4.609 4.350 -0.007 0.000 0.283 116 T C -0.714 173.956 174.700 -0.050 0.000 0.988 116 T CA -0.592 61.466 62.100 -0.070 0.000 0.957 116 T CB 0.934 69.779 68.868 -0.038 0.000 0.930 116 T HN 0.154 nan 8.240 nan 0.000 0.443 117 L N 5.390 126.575 121.223 -0.064 0.000 2.305 117 L HA 0.617 4.952 4.340 -0.007 0.000 0.281 117 L C -0.889 175.936 176.870 -0.075 0.000 1.085 117 L CA 0.003 54.801 54.840 -0.071 0.000 0.813 117 L CB 0.670 42.711 42.059 -0.029 0.000 1.157 117 L HN 0.427 nan 8.230 nan 0.000 0.436 118 V N 5.787 125.653 119.914 -0.081 0.000 2.577 118 V HA 0.413 4.529 4.120 -0.007 0.000 0.303 118 V C -0.568 175.473 176.094 -0.088 0.000 1.042 118 V CA -0.802 61.408 62.300 -0.149 0.000 0.872 118 V CB 1.885 33.516 31.823 -0.320 0.000 0.998 118 V HN 0.546 nan 8.190 nan 0.000 0.423 119 V N 5.171 125.058 119.914 -0.045 0.000 2.439 119 V HA 0.557 4.672 4.120 -0.007 0.000 0.282 119 V C -0.271 175.782 176.094 -0.069 0.000 1.039 119 V CA -0.075 62.284 62.300 0.098 0.000 0.913 119 V CB 1.174 33.087 31.823 0.150 0.000 0.983 119 V HN 0.896 nan 8.190 nan 0.000 0.460 120 H N 3.632 122.758 119.070 0.094 0.000 2.615 120 H HA 0.305 4.857 4.556 -0.006 0.000 0.346 120 H C 0.630 176.079 175.328 0.202 0.000 1.200 120 H CA -0.043 56.065 56.048 0.101 0.000 1.264 120 H CB 2.027 31.834 29.762 0.076 0.000 1.699 120 H HN 0.837 nan 8.280 nan 0.000 0.567 121 E N 1.238 121.616 120.200 0.297 0.000 2.051 121 E HA -0.114 4.232 4.350 -0.007 0.000 0.192 121 E C -0.344 176.411 176.600 0.259 0.000 0.991 121 E CA 1.277 57.831 56.400 0.257 0.000 0.799 121 E CB 0.358 30.154 29.700 0.161 0.000 0.748 121 E HN 0.414 nan 8.360 nan 0.000 0.449 122 K N -0.626 119.868 120.400 0.157 0.000 2.306 122 K HA 0.542 4.858 4.320 -0.007 0.000 0.236 122 K C -0.926 175.662 176.600 -0.020 0.000 1.013 122 K CA -0.590 55.703 56.287 0.009 0.000 0.857 122 K CB 1.774 34.289 32.500 0.024 0.000 1.214 122 K HN 0.063 nan 8.250 nan 0.000 0.449 123 A N 1.339 124.107 122.820 -0.087 0.000 2.511 123 A HA -0.008 4.308 4.320 -0.007 0.000 0.242 123 A C -0.272 177.327 177.584 0.024 0.000 1.069 123 A CA 0.089 52.101 52.037 -0.043 0.000 0.763 123 A CB -0.062 18.905 19.000 -0.054 0.000 1.001 123 A HN 0.675 nan 8.150 nan 0.000 0.498 124 D N 1.747 122.189 120.400 0.069 0.000 2.371 124 D HA 0.103 4.739 4.640 -0.007 0.000 0.256 124 D C 0.556 176.932 176.300 0.127 0.000 1.193 124 D CA -0.075 54.014 54.000 0.148 0.000 0.881 124 D CB 0.867 41.833 40.800 0.277 0.000 1.143 124 D HN 0.551 nan 8.370 nan 0.000 0.473 125 D N 3.852 124.320 120.400 0.114 0.000 2.363 125 D HA -0.090 4.546 4.640 -0.007 0.000 0.226 125 D C 1.181 177.529 176.300 0.081 0.000 1.020 125 D CA -0.042 54.004 54.000 0.077 0.000 0.892 125 D CB -0.537 40.294 40.800 0.051 0.000 0.900 125 D HN 0.574 nan 8.370 nan 0.000 0.531 126 L N -1.494 119.809 121.223 0.134 0.000 4.040 126 L HA -0.230 4.106 4.340 -0.007 0.000 0.410 126 L C 1.354 178.178 176.870 -0.077 0.000 1.187 126 L CA 0.179 55.022 54.840 0.004 0.000 0.956 126 L CB -2.199 39.851 42.059 -0.015 0.000 2.022 126 L HN 0.425 nan 8.230 nan 0.000 0.897 127 G N -0.792 108.040 108.800 0.054 0.000 2.159 127 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.256 127 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.256 127 G C 0.364 175.264 174.900 0.000 0.000 0.977 127 G CA 0.694 45.808 45.100 0.024 0.000 0.652 127 G HN 0.382 nan 8.290 nan 0.000 0.531 128 K N 0.299 120.703 120.400 0.006 0.000 2.726 128 K HA 0.491 4.807 4.320 -0.007 0.000 0.209 128 K C 1.766 178.371 176.600 0.007 0.000 1.082 128 K CA 0.608 56.895 56.287 -0.001 0.000 1.081 128 K CB 0.306 32.801 32.500 -0.008 0.000 0.830 128 K HN 0.280 nan 8.250 nan 0.000 0.470 129 G N -0.732 108.077 108.800 0.015 0.000 2.838 129 G HA2 0.206 4.161 3.960 -0.007 0.000 0.210 129 G HA3 0.206 4.161 3.960 -0.007 0.000 0.210 129 G C 0.873 175.778 174.900 0.007 0.000 1.153 129 G CA 0.159 45.267 45.100 0.013 0.000 0.778 129 G HN 0.404 nan 8.290 nan 0.000 0.539 130 G N 0.103 108.906 108.800 0.005 0.000 2.149 130 G HA2 -0.200 3.755 3.960 -0.007 0.000 0.235 130 G HA3 -0.200 3.755 3.960 -0.007 0.000 0.235 130 G C -0.054 174.848 174.900 0.002 0.000 1.018 130 G CA 0.382 45.483 45.100 0.002 0.000 0.728 130 G HN 1.108 nan 8.290 nan 0.000 0.508 131 N N -1.757 116.945 118.700 0.003 0.000 2.774 131 N HA 0.531 5.267 4.740 -0.007 0.000 0.264 131 N C 0.578 176.088 175.510 0.000 0.000 1.415 131 N CA -0.454 52.597 53.050 0.002 0.000 0.815 131 N CB 0.432 38.920 38.487 0.003 0.000 1.514 131 N HN 0.007 nan 8.380 nan 0.000 0.523 132 E N -0.565 119.635 120.200 -0.001 0.000 2.110 132 E HA -0.216 4.129 4.350 -0.007 0.000 0.193 132 E C 0.647 177.242 176.600 -0.007 0.000 0.988 132 E CA 1.292 57.690 56.400 -0.003 0.000 0.804 132 E CB 0.025 29.724 29.700 -0.001 0.000 0.745 132 E HN 0.685 nan 8.360 nan 0.000 0.458 133 E N 0.397 120.592 120.200 -0.008 0.000 2.204 133 E HA -0.133 4.213 4.350 -0.007 0.000 0.194 133 E C 1.918 178.497 176.600 -0.034 0.000 0.989 133 E CA 0.837 57.226 56.400 -0.018 0.000 0.824 133 E CB -0.184 29.511 29.700 -0.008 0.000 0.756 133 E HN 0.051 nan 8.360 nan 0.000 0.477 134 S N -0.940 114.752 115.700 -0.013 0.000 2.382 134 S HA -0.152 4.313 4.470 -0.007 0.000 0.228 134 S C 1.886 176.502 174.600 0.028 0.000 1.027 134 S CA 1.914 60.118 58.200 0.007 0.000 0.991 134 S CB -0.581 62.632 63.200 0.020 0.000 0.823 134 S HN 0.580 nan 8.310 nan 0.000 0.469 135 T N -1.656 112.903 114.554 0.008 0.000 3.148 135 T HA 0.252 4.598 4.350 -0.007 0.000 0.253 135 T C 1.263 175.965 174.700 0.003 0.000 1.134 135 T CA 0.261 62.369 62.100 0.014 0.000 1.051 135 T CB -0.038 68.829 68.868 -0.001 0.000 0.959 135 T HN 0.407 nan 8.240 nan 0.000 0.525 136 K N 0.860 121.222 120.400 -0.063 0.000 2.286 136 K HA 0.131 4.447 4.320 -0.007 0.000 0.203 136 K C 1.974 178.350 176.600 -0.372 0.000 1.078 136 K CA 1.095 57.316 56.287 -0.111 0.000 0.957 136 K CB 0.521 32.975 32.500 -0.076 0.000 1.018 136 K HN 0.462 nan 8.250 nan 0.000 0.484 137 T N -3.901 110.370 114.554 -0.472 0.000 3.041 137 T HA 0.236 4.581 4.350 -0.007 0.000 0.276 137 T C 1.197 175.466 174.700 -0.719 0.000 0.948 137 T CA 0.305 62.021 62.100 -0.640 0.000 0.885 137 T CB 1.129 69.906 68.868 -0.152 0.000 1.175 137 T HN 0.287 nan 8.240 nan 0.000 0.529 138 G N 2.821 111.284 108.800 -0.562 0.000 2.148 138 G HA2 -0.340 3.615 3.960 -0.007 0.000 0.254 138 G HA3 -0.340 3.615 3.960 -0.007 0.000 0.254 138 G C 0.397 175.284 174.900 -0.022 0.000 0.981 138 G CA 0.105 45.133 45.100 -0.121 0.000 0.670 138 G HN 0.633 nan 8.290 nan 0.000 0.528 139 N N -1.941 116.727 118.700 -0.053 0.000 2.708 139 N HA -0.294 4.442 4.740 -0.007 0.000 0.249 139 N C 1.515 177.032 175.510 0.012 0.000 1.097 139 N CA 1.424 54.469 53.050 -0.008 0.000 0.710 139 N CB -1.287 37.204 38.487 0.006 0.000 1.032 139 N HN 1.519 nan 8.380 nan 0.000 0.551 140 A N -0.033 122.785 122.820 -0.005 0.000 2.119 140 A HA 0.350 4.665 4.320 -0.007 0.000 0.217 140 A C 1.616 179.249 177.584 0.081 0.000 1.153 140 A CA 1.926 53.961 52.037 -0.003 0.000 0.692 140 A CB -0.258 18.644 19.000 -0.164 0.000 0.799 140 A HN 1.165 nan 8.150 nan 0.000 0.458 141 G N -0.600 108.257 108.800 0.096 0.000 2.553 141 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.242 141 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.242 141 G C 0.337 175.398 174.900 0.268 0.000 1.277 141 G CA 0.366 45.554 45.100 0.147 0.000 0.910 141 G HN 1.718 nan 8.290 nan 0.000 0.576 142 S N -0.121 115.697 115.700 0.198 0.000 2.603 142 S HA 0.503 4.968 4.470 -0.007 0.000 0.268 142 S C 0.647 175.311 174.600 0.107 0.000 1.317 142 S CA 0.508 58.799 58.200 0.152 0.000 1.012 142 S CB 1.419 64.664 63.200 0.076 0.000 0.926 142 S HN 1.141 nan 8.310 nan 0.000 0.539 143 R N 1.591 122.062 120.500 -0.049 0.000 2.370 143 R HA 0.224 4.560 4.340 -0.007 0.000 0.309 143 R C 0.246 176.467 176.300 -0.133 0.000 1.059 143 R CA -0.288 55.663 56.100 -0.248 0.000 0.981 143 R CB -0.064 30.074 30.300 -0.271 0.000 0.972 143 R HN 0.874 nan 8.270 nan 0.000 0.437 144 L N 3.094 124.239 121.223 -0.130 0.000 2.298 144 L HA 0.298 4.634 4.340 -0.007 0.000 0.209 144 L C 0.669 177.488 176.870 -0.085 0.000 1.084 144 L CA 0.555 55.350 54.840 -0.076 0.000 0.816 144 L CB 0.129 42.152 42.059 -0.060 0.000 0.967 144 L HN 0.795 nan 8.230 nan 0.000 0.460 145 A N -0.601 122.154 122.820 -0.108 0.000 2.604 145 A HA 0.814 5.129 4.320 -0.007 0.000 0.295 145 A C -1.543 175.979 177.584 -0.103 0.000 1.067 145 A CA 0.044 52.030 52.037 -0.085 0.000 0.683 145 A CB 1.462 20.427 19.000 -0.058 0.000 1.281 145 A HN 0.034 nan 8.150 nan 0.000 0.407 146 A N -0.248 122.522 122.820 -0.084 0.000 2.609 146 A HA 0.987 5.303 4.320 -0.007 0.000 0.291 146 A C -0.267 177.286 177.584 -0.052 0.000 1.096 146 A CA -0.150 51.836 52.037 -0.085 0.000 0.684 146 A CB 1.550 20.476 19.000 -0.123 0.000 1.282 146 A HN 2.500 nan 8.150 nan 0.000 0.412 147 G N -0.523 108.252 108.800 -0.042 0.000 2.746 147 G HA2 0.585 4.540 3.960 -0.007 0.000 0.297 147 G HA3 0.585 4.540 3.960 -0.007 0.000 0.297 147 G C -1.152 173.726 174.900 -0.038 0.000 1.426 147 G CA -0.450 44.632 45.100 -0.029 0.000 0.989 147 G HN 1.075 nan 8.290 nan 0.000 0.520 148 V N 2.301 122.191 119.914 -0.041 0.000 2.655 148 V HA 0.144 4.260 4.120 -0.007 0.000 0.300 148 V C 0.697 176.752 176.094 -0.064 0.000 1.044 148 V CA 0.002 62.268 62.300 -0.056 0.000 1.095 148 V CB 1.021 32.816 31.823 -0.046 0.000 0.952 148 V HN 0.538 nan 8.190 nan 0.000 0.485 149 I N 4.748 125.251 120.570 -0.112 0.000 2.363 149 I HA 0.401 4.567 4.170 -0.007 0.000 0.292 149 I C 0.957 177.002 176.117 -0.120 0.000 1.075 149 I CA 0.588 61.798 61.300 -0.150 0.000 1.333 149 I CB 0.464 38.262 38.000 -0.337 0.000 1.415 149 I HN 0.738 nan 8.210 nan 0.000 0.502 150 G N 6.455 115.214 108.800 -0.067 0.000 2.511 150 G HA2 0.689 4.645 3.960 -0.007 0.000 0.318 150 G HA3 0.689 4.645 3.960 -0.007 0.000 0.318 150 G C -0.474 174.408 174.900 -0.030 0.000 1.210 150 G CA -0.826 44.246 45.100 -0.047 0.000 0.969 150 G HN 0.440 nan 8.290 nan 0.000 0.484 151 I N 0.884 121.440 120.570 -0.023 0.000 2.634 151 I HA 0.363 4.529 4.170 -0.007 0.000 0.284 151 I C 0.853 176.973 176.117 0.006 0.000 1.124 151 I CA 0.098 61.394 61.300 -0.007 0.000 1.417 151 I CB 1.265 39.262 38.000 -0.006 0.000 1.396 151 I HN 0.495 nan 8.210 nan 0.000 0.571 152 A N 6.020 128.852 122.820 0.019 0.000 2.356 152 A HA 0.515 4.831 4.320 -0.007 0.000 0.323 152 A C -0.447 177.156 177.584 0.031 0.000 1.119 152 A CA -0.570 51.481 52.037 0.023 0.000 0.790 152 A CB 1.513 20.528 19.000 0.026 0.000 1.273 152 A HN 0.731 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481