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 3kix_1_e DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.249 176.300 -0.085 0.000 2.045 5 D CA 0.000 54.031 54.000 0.051 0.000 0.868 5 D CB 0.000 40.807 40.800 0.012 0.000 0.688 6 F N 1.189 121.152 119.950 0.022 0.000 2.982 6 F HA 0.394 4.921 4.527 -0.000 0.000 0.227 6 F C 2.183 177.994 175.800 0.020 0.000 1.432 6 F CA -0.745 57.267 58.000 0.020 0.000 0.946 6 F CB -0.616 38.397 39.000 0.022 0.000 1.994 6 F HN 0.367 nan 8.300 nan 0.000 0.462 7 E N 0.433 120.800 120.200 0.278 0.000 1.997 7 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 7 E C -0.513 176.154 176.600 0.111 0.000 0.990 7 E CA 1.464 57.950 56.400 0.143 0.000 0.845 7 E CB -0.048 29.718 29.700 0.110 0.000 0.795 7 E HN 0.375 nan 8.360 nan 0.000 0.479 8 E N -0.578 119.679 120.200 0.095 0.000 7.104 8 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 8 E C -1.357 175.277 176.600 0.057 0.000 1.022 8 E CA 0.323 56.768 56.400 0.074 0.000 1.596 8 E CB -0.755 28.995 29.700 0.084 0.000 0.920 8 E HN 0.139 nan 8.360 nan 0.000 0.283 9 K N 5.749 126.178 120.400 0.048 0.000 2.656 9 K HA 0.274 4.593 4.320 -0.000 0.000 0.241 9 K C 0.365 176.991 176.600 0.042 0.000 0.967 9 K CA -0.781 55.530 56.287 0.041 0.000 0.946 9 K CB 0.697 33.218 32.500 0.035 0.000 1.164 9 K HN 0.417 nan 8.250 nan 0.000 0.459 10 M N 4.969 124.597 119.600 0.046 0.000 2.238 10 M HA 0.101 4.581 4.480 -0.000 0.000 0.350 10 M C -0.106 176.222 176.300 0.047 0.000 1.321 10 M CA 0.465 55.798 55.300 0.055 0.000 1.097 10 M CB 0.397 33.032 32.600 0.058 0.000 1.713 10 M HN 0.610 nan 8.290 nan 0.000 0.455 11 I N 3.160 123.759 120.570 0.049 0.000 2.558 11 I HA 0.022 4.192 4.170 -0.000 0.000 0.229 11 I C 0.929 177.067 176.117 0.035 0.000 1.060 11 I CA 0.454 61.772 61.300 0.031 0.000 1.396 11 I CB -0.147 37.862 38.000 0.015 0.000 1.207 11 I HN 0.733 nan 8.210 nan 0.000 0.423 12 L N -0.040 121.209 121.223 0.043 0.000 2.303 12 L HA 0.606 4.946 4.340 -0.000 0.000 0.266 12 L C -0.827 176.101 176.870 0.098 0.000 1.011 12 L CA -0.573 54.297 54.840 0.049 0.000 0.818 12 L CB 1.729 43.798 42.059 0.015 0.000 1.326 12 L HN 0.188 nan 8.230 nan 0.000 0.435 13 I N 2.493 123.127 120.570 0.106 0.000 2.649 13 I HA 0.308 4.478 4.170 -0.000 0.000 0.275 13 I C -0.074 176.141 176.117 0.164 0.000 1.180 13 I CA -0.453 60.941 61.300 0.156 0.000 1.049 13 I CB 1.019 39.104 38.000 0.141 0.000 1.234 13 I HN 0.767 nan 8.210 nan 0.000 0.506 14 R N 4.043 124.638 120.500 0.157 0.000 2.531 14 R HA 0.523 4.862 4.340 -0.000 0.000 0.273 14 R C -0.017 176.334 176.300 0.084 0.000 1.070 14 R CA -0.747 55.416 56.100 0.105 0.000 1.112 14 R CB 1.454 31.796 30.300 0.070 0.000 1.049 14 R HN 0.437 nan 8.270 nan 0.000 0.508 15 R N 2.490 122.970 120.500 -0.034 0.000 2.790 15 R HA 0.080 4.420 4.340 -0.000 0.000 0.274 15 R C -0.200 176.011 176.300 -0.149 0.000 1.334 15 R CA -0.192 55.735 56.100 -0.288 0.000 1.543 15 R CB 0.403 30.448 30.300 -0.425 0.000 1.154 15 R HN 0.949 nan 8.270 nan 0.000 0.601 16 T N -0.225 114.282 114.554 -0.077 0.000 2.652 16 T HA 0.491 4.841 4.350 -0.000 0.000 0.345 16 T C 0.260 174.919 174.700 -0.067 0.000 1.051 16 T CA 0.052 62.129 62.100 -0.039 0.000 1.021 16 T CB 1.056 69.929 68.868 0.008 0.000 1.141 16 T HN 0.548 nan 8.240 nan 0.000 0.518 17 A N 0.546 123.304 122.820 -0.103 0.000 2.583 17 A HA 0.661 4.981 4.320 -0.000 0.000 0.292 17 A C -0.972 176.498 177.584 -0.191 0.000 1.045 17 A CA -1.191 50.709 52.037 -0.228 0.000 0.672 17 A CB 1.034 19.769 19.000 -0.441 0.000 1.283 17 A HN 1.226 nan 8.150 nan 0.000 0.419 18 R N 1.297 121.661 120.500 -0.227 0.000 2.621 18 R HA 0.754 5.094 4.340 -0.000 0.000 0.284 18 R C -0.547 175.648 176.300 -0.175 0.000 0.998 18 R CA -0.902 55.107 56.100 -0.151 0.000 0.895 18 R CB 1.202 31.450 30.300 -0.087 0.000 1.195 18 R HN 0.574 nan 8.270 nan 0.000 0.450 19 M N 1.553 121.074 119.600 -0.131 0.000 2.036 19 M HA 0.237 4.717 4.480 -0.000 0.000 0.276 19 M C -0.069 176.182 176.300 -0.082 0.000 1.262 19 M CA 0.604 55.835 55.300 -0.115 0.000 1.097 19 M CB 0.460 33.011 32.600 -0.083 0.000 1.386 19 M HN 0.752 nan 8.290 nan 0.000 0.482 20 Q N 0.132 119.894 119.800 -0.063 0.000 3.038 20 Q HA 0.237 4.577 4.340 -0.000 0.000 0.198 20 Q C -1.574 174.409 176.000 -0.030 0.000 0.992 20 Q CA -0.165 55.614 55.803 -0.040 0.000 1.158 20 Q CB 0.640 29.356 28.738 -0.037 0.000 1.893 20 Q HN 0.926 nan 8.270 nan 0.000 0.561 21 A N 1.464 124.272 122.820 -0.020 0.000 2.630 21 A HA 0.271 4.590 4.320 -0.000 0.000 0.231 21 A C 1.459 179.038 177.584 -0.009 0.000 1.023 21 A CA 2.431 54.461 52.037 -0.013 0.000 0.773 21 A CB -0.675 18.320 19.000 -0.007 0.000 0.923 21 A HN 2.077 nan 8.150 nan 0.000 0.497 22 G N 0.796 109.593 108.800 -0.005 0.000 2.347 22 G HA2 0.195 4.155 3.960 -0.000 0.000 0.247 22 G HA3 0.195 4.155 3.960 -0.000 0.000 0.247 22 G C 1.501 176.402 174.900 0.002 0.000 1.037 22 G CA 1.174 46.275 45.100 0.002 0.000 0.622 22 G HN 3.062 nan 8.290 nan 0.000 0.521 23 G N -1.081 107.713 108.800 -0.010 0.000 2.336 23 G HA2 0.647 4.607 3.960 -0.000 0.000 0.286 23 G HA3 0.647 4.607 3.960 -0.000 0.000 0.286 23 G C -1.067 173.796 174.900 -0.061 0.000 1.269 23 G CA 0.132 45.222 45.100 -0.016 0.000 0.873 23 G HN 1.209 nan 8.290 nan 0.000 0.494 24 R N -0.049 120.389 120.500 -0.103 0.000 2.437 24 R HA 0.797 5.137 4.340 -0.000 0.000 0.310 24 R C -0.388 175.672 176.300 -0.400 0.000 0.955 24 R CA -0.900 55.036 56.100 -0.274 0.000 0.851 24 R CB 2.563 32.639 30.300 -0.373 0.000 1.161 24 R HN 0.515 nan 8.270 nan 0.000 0.446 25 R N 2.272 122.571 120.500 -0.335 0.000 2.573 25 R HA 0.489 4.829 4.340 -0.000 0.000 0.272 25 R C -0.881 175.212 176.300 -0.346 0.000 1.009 25 R CA -0.205 55.806 56.100 -0.147 0.000 1.059 25 R CB 0.774 31.067 30.300 -0.012 0.000 1.112 25 R HN 0.527 nan 8.270 nan 0.000 0.517 26 F N 0.328 120.271 119.950 -0.012 0.000 2.914 26 F HA 0.678 5.205 4.527 -0.000 0.000 0.379 26 F C -0.190 175.601 175.800 -0.016 0.000 1.324 26 F CA -0.919 57.042 58.000 -0.066 0.000 1.112 26 F CB 0.632 39.531 39.000 -0.167 0.000 1.574 26 F HN 0.317 nan 8.300 nan 0.000 0.483 27 R N -0.117 120.494 120.500 0.185 0.000 4.498 27 R HA 0.326 4.665 4.340 -0.000 0.000 0.244 27 R C -2.568 173.804 176.300 0.120 0.000 0.975 27 R CA -0.477 55.759 56.100 0.227 0.000 1.233 27 R CB 0.261 30.645 30.300 0.140 0.000 1.221 27 R HN 0.394 nan 8.270 nan 0.000 0.619 28 F N 1.229 121.225 119.950 0.077 0.000 2.507 28 F HA 0.779 5.306 4.527 -0.000 0.000 0.327 28 F C 1.096 176.923 175.800 0.045 0.000 1.068 28 F CA -0.388 57.655 58.000 0.072 0.000 0.965 28 F CB 2.155 41.184 39.000 0.048 0.000 1.192 28 F HN 0.566 nan 8.300 nan 0.000 0.476 29 G N -0.238 108.733 108.800 0.284 0.000 2.568 29 G HA2 0.802 4.762 3.960 -0.000 0.000 0.313 29 G HA3 0.802 4.762 3.960 -0.000 0.000 0.313 29 G C -1.926 173.140 174.900 0.276 0.000 1.227 29 G CA -1.001 44.227 45.100 0.213 0.000 0.979 29 G HN 0.940 nan 8.290 nan 0.000 0.486 30 A N 0.134 123.104 122.820 0.250 0.000 2.513 30 A HA 0.608 4.927 4.320 -0.000 0.000 0.296 30 A C -1.357 176.471 177.584 0.407 0.000 1.052 30 A CA -0.436 51.762 52.037 0.268 0.000 0.714 30 A CB 1.206 20.281 19.000 0.124 0.000 1.279 30 A HN 0.722 nan 8.150 nan 0.000 0.397 31 L N 3.081 124.501 121.223 0.328 0.000 2.272 31 L HA 0.680 5.020 4.340 -0.000 0.000 0.289 31 L C -1.137 175.818 176.870 0.142 0.000 1.032 31 L CA -0.720 54.273 54.840 0.256 0.000 0.810 31 L CB 1.539 43.647 42.059 0.082 0.000 1.205 31 L HN 0.529 nan 8.230 nan 0.000 0.422 32 V N 5.229 125.220 119.914 0.129 0.000 2.525 32 V HA 0.368 4.488 4.120 -0.000 0.000 0.299 32 V C -0.091 176.040 176.094 0.062 0.000 1.034 32 V CA -0.675 61.677 62.300 0.085 0.000 0.863 32 V CB 2.181 34.054 31.823 0.085 0.000 0.999 32 V HN 0.397 nan 8.190 nan 0.000 0.423 33 V N 5.286 125.225 119.914 0.040 0.000 2.539 33 V HA 0.705 4.825 4.120 -0.000 0.000 0.292 33 V C -0.083 176.018 176.094 0.010 0.000 1.045 33 V CA -0.400 61.910 62.300 0.017 0.000 0.945 33 V CB 1.810 33.639 31.823 0.010 0.000 0.993 33 V HN 0.634 nan 8.190 nan 0.000 0.464 34 V N 2.864 122.762 119.914 -0.027 0.000 3.087 34 V HA 1.047 5.167 4.120 -0.000 0.000 0.306 34 V C -0.154 175.869 176.094 -0.119 0.000 1.187 34 V CA 0.563 62.843 62.300 -0.033 0.000 0.999 34 V CB 2.187 33.993 31.823 -0.029 0.000 1.049 34 V HN 1.277 nan 8.190 nan 0.000 0.431 35 G N 3.490 112.278 108.800 -0.021 0.000 2.338 35 G HA2 0.386 4.346 3.960 -0.000 0.000 0.295 35 G HA3 0.386 4.346 3.960 -0.000 0.000 0.295 35 G C -0.785 174.309 174.900 0.323 0.000 1.461 35 G CA 0.303 45.402 45.100 -0.001 0.000 0.817 35 G HN 0.885 nan 8.290 nan 0.000 0.556 36 D N -0.447 120.228 120.400 0.459 0.000 2.128 36 D HA 0.248 4.888 4.640 -0.000 0.000 0.213 36 D C 1.166 177.557 176.300 0.150 0.000 0.983 36 D CA 0.605 54.788 54.000 0.306 0.000 0.889 36 D CB 0.102 41.057 40.800 0.259 0.000 1.018 36 D HN 0.603 nan 8.370 nan 0.000 0.448 37 R N -1.804 118.767 120.500 0.119 0.000 2.444 37 R HA -0.005 4.335 4.340 -0.000 0.000 0.230 37 R C -0.558 175.778 176.300 0.061 0.000 0.663 37 R CA -0.021 56.122 56.100 0.072 0.000 0.787 37 R CB -0.849 29.485 30.300 0.056 0.000 1.404 37 R HN 0.065 nan 8.270 nan 0.000 0.569 38 Q N -0.580 119.265 119.800 0.075 0.000 2.112 38 Q HA 0.274 4.613 4.340 -0.000 0.000 0.222 38 Q C 0.889 176.923 176.000 0.057 0.000 0.798 38 Q CA 0.774 56.614 55.803 0.061 0.000 1.060 38 Q CB 1.877 30.654 28.738 0.065 0.000 1.184 38 Q HN 0.532 nan 8.270 nan 0.000 0.475 39 G N 1.640 110.471 108.800 0.053 0.000 2.134 39 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.209 39 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.209 39 G C -0.075 174.848 174.900 0.038 0.000 0.993 39 G CA -0.414 44.709 45.100 0.039 0.000 0.669 39 G HN 0.186 nan 8.290 nan 0.000 0.519 40 R N -0.366 120.165 120.500 0.052 0.000 2.476 40 R HA 0.668 5.008 4.340 -0.000 0.000 0.305 40 R C -0.512 175.761 176.300 -0.045 0.000 0.965 40 R CA -0.476 55.641 56.100 0.028 0.000 0.867 40 R CB 2.620 32.990 30.300 0.116 0.000 1.176 40 R HN 0.573 nan 8.270 nan 0.000 0.447 41 V N -0.950 118.902 119.914 -0.104 0.000 3.048 41 V HA 0.870 4.990 4.120 -0.000 0.000 0.303 41 V C -0.269 175.728 176.094 -0.162 0.000 1.214 41 V CA -1.100 61.109 62.300 -0.151 0.000 0.984 41 V CB 2.110 33.890 31.823 -0.072 0.000 1.054 41 V HN 0.837 nan 8.190 nan 0.000 0.430 42 G N 1.631 110.317 108.800 -0.190 0.000 2.571 42 G HA2 0.707 4.667 3.960 -0.000 0.000 0.304 42 G HA3 0.707 4.667 3.960 -0.000 0.000 0.304 42 G C -1.953 172.902 174.900 -0.074 0.000 1.314 42 G CA -0.871 44.146 45.100 -0.139 0.000 0.975 42 G HN 0.996 nan 8.290 nan 0.000 0.485 43 L N 1.770 122.970 121.223 -0.038 0.000 2.305 43 L HA 0.863 5.203 4.340 -0.000 0.000 0.284 43 L C 0.163 177.065 176.870 0.053 0.000 1.013 43 L CA -0.620 54.231 54.840 0.018 0.000 0.819 43 L CB 1.580 43.663 42.059 0.039 0.000 1.227 43 L HN 0.699 nan 8.230 nan 0.000 0.417 44 G N 4.130 112.986 108.800 0.094 0.000 2.723 44 G HA2 0.480 4.440 3.960 -0.000 0.000 0.295 44 G HA3 0.480 4.440 3.960 -0.000 0.000 0.295 44 G C -2.032 172.971 174.900 0.172 0.000 1.464 44 G CA -0.384 44.788 45.100 0.119 0.000 1.012 44 G HN 0.448 nan 8.290 nan 0.000 0.522 45 F N 2.901 122.839 119.950 -0.019 0.000 2.444 45 F HA 0.800 5.327 4.527 -0.000 0.000 0.342 45 F C 0.151 175.853 175.800 -0.163 0.000 1.121 45 F CA -1.048 56.931 58.000 -0.035 0.000 0.997 45 F CB 2.162 41.172 39.000 0.017 0.000 1.130 45 F HN 0.624 nan 8.300 nan 0.000 0.454 46 G N 4.889 113.223 108.800 -0.778 0.000 2.662 46 G HA2 0.549 4.509 3.960 -0.000 0.000 0.302 46 G HA3 0.549 4.509 3.960 -0.000 0.000 0.302 46 G C -1.865 172.641 174.900 -0.657 0.000 1.389 46 G CA -1.035 43.653 45.100 -0.687 0.000 0.998 46 G HN 0.522 nan 8.290 nan 0.000 0.502 47 K N 0.235 120.336 120.400 -0.499 0.000 2.138 47 K HA 0.846 5.166 4.320 -0.000 0.000 0.263 47 K C -0.102 176.464 176.600 -0.056 0.000 0.965 47 K CA -0.275 55.865 56.287 -0.246 0.000 0.868 47 K CB 2.216 34.620 32.500 -0.160 0.000 1.083 47 K HN 0.868 nan 8.250 nan 0.000 0.443 48 A N 2.733 125.574 122.820 0.035 0.000 2.577 48 A HA 0.448 4.768 4.320 -0.000 0.000 0.297 48 A C -2.472 175.197 177.584 0.141 0.000 1.060 48 A CA -1.298 50.781 52.037 0.069 0.000 0.697 48 A CB 1.072 20.095 19.000 0.039 0.000 1.281 48 A HN 0.475 nan 8.150 nan 0.000 0.402 49 P HA -0.053 nan 4.420 nan 0.000 0.229 49 P C 0.008 177.389 177.300 0.136 0.000 1.147 49 P CA 1.733 64.941 63.100 0.179 0.000 0.766 49 P CB 0.325 32.093 31.700 0.113 0.000 0.775 50 E N -2.788 117.403 120.200 -0.015 0.000 2.352 50 E HA 0.165 4.515 4.350 -0.000 0.000 0.280 50 E C 0.763 177.142 176.600 -0.368 0.000 0.930 50 E CA -0.553 55.665 56.400 -0.304 0.000 0.765 50 E CB 0.778 30.367 29.700 -0.185 0.000 1.219 50 E HN -0.371 nan 8.360 nan 0.000 0.434 51 V N 3.900 123.417 119.914 -0.661 0.000 2.215 51 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 51 V C -1.140 174.855 176.094 -0.165 0.000 1.054 51 V CA 2.381 64.445 62.300 -0.394 0.000 1.012 51 V CB -1.590 30.004 31.823 -0.382 0.000 0.639 51 V HN 0.671 nan 8.190 nan 0.000 0.448 52 P HA -0.143 nan 4.420 nan 0.000 0.215 52 P C 2.025 179.297 177.300 -0.046 0.000 1.157 52 P CA 1.463 64.520 63.100 -0.071 0.000 0.874 52 P CB -0.164 31.494 31.700 -0.069 0.000 0.790 53 L N -1.436 119.752 121.223 -0.058 0.000 2.129 53 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 53 L C 2.381 179.250 176.870 -0.002 0.000 1.087 53 L CA 1.670 56.494 54.840 -0.026 0.000 0.757 53 L CB -1.063 40.978 42.059 -0.031 0.000 0.896 53 L HN -0.011 nan 8.230 nan 0.000 0.434 54 A N -0.064 122.746 122.820 -0.016 0.000 1.826 54 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 54 A C 2.248 179.844 177.584 0.018 0.000 1.212 54 A CA 1.556 53.594 52.037 0.002 0.000 0.605 54 A CB -0.983 18.022 19.000 0.009 0.000 0.861 54 A HN 0.158 nan 8.150 nan 0.000 0.447 55 V N -0.289 119.637 119.914 0.020 0.000 2.370 55 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 55 V C 2.570 178.699 176.094 0.058 0.000 1.068 55 V CA 2.313 64.639 62.300 0.043 0.000 1.061 55 V CB -1.286 30.558 31.823 0.036 0.000 0.656 55 V HN 0.562 nan 8.190 nan 0.000 0.455 56 Q N 1.015 120.842 119.800 0.044 0.000 1.998 56 Q HA -0.271 4.069 4.340 -0.000 0.000 0.209 56 Q C 2.383 178.440 176.000 0.095 0.000 1.002 56 Q CA 2.463 58.299 55.803 0.054 0.000 0.858 56 Q CB -0.353 28.404 28.738 0.032 0.000 0.932 56 Q HN 0.715 nan 8.270 nan 0.000 0.416 57 K N -0.129 120.342 120.400 0.118 0.000 2.074 57 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 57 K C 2.063 178.858 176.600 0.325 0.000 1.048 57 K CA 1.313 57.727 56.287 0.211 0.000 0.926 57 K CB -0.319 32.362 32.500 0.303 0.000 0.713 57 K HN 0.259 nan 8.250 nan 0.000 0.444 58 A N 1.511 124.465 122.820 0.224 0.000 1.986 58 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 58 A C 2.304 179.996 177.584 0.179 0.000 1.171 58 A CA 2.111 54.263 52.037 0.191 0.000 0.640 58 A CB -1.292 17.772 19.000 0.106 0.000 0.811 58 A HN 0.473 nan 8.150 nan 0.000 0.451 59 G N -1.189 107.699 108.800 0.147 0.000 2.666 59 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 59 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 59 G C 1.471 176.465 174.900 0.158 0.000 1.294 59 G CA 1.230 46.410 45.100 0.132 0.000 0.811 59 G HN 0.548 nan 8.290 nan 0.000 0.594 60 Y N 0.974 121.267 120.300 -0.012 0.000 2.132 60 Y HA -0.263 4.287 4.550 -0.000 0.000 0.280 60 Y C 2.594 178.443 175.900 -0.085 0.000 1.193 60 Y CA 1.591 59.641 58.100 -0.084 0.000 1.157 60 Y CB -0.900 37.447 38.460 -0.189 0.000 0.966 60 Y HN 0.318 nan 8.280 nan 0.000 0.511 61 Y N -0.333 119.852 120.300 -0.190 0.000 2.114 61 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 61 Y C 2.849 178.657 175.900 -0.152 0.000 1.143 61 Y CA 1.668 59.603 58.100 -0.275 0.000 1.135 61 Y CB -1.360 37.004 38.460 -0.161 0.000 0.980 61 Y HN 0.179 nan 8.280 nan 0.000 0.499 62 A N 0.688 123.573 122.820 0.108 0.000 1.859 62 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 62 A C 2.270 179.835 177.584 -0.033 0.000 1.209 62 A CA 2.611 54.668 52.037 0.033 0.000 0.639 62 A CB -0.908 18.111 19.000 0.033 0.000 0.835 62 A HN 0.492 nan 8.150 nan 0.000 0.450 63 R N -1.029 119.461 120.500 -0.017 0.000 2.159 63 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 63 R C 2.036 178.324 176.300 -0.020 0.000 1.131 63 R CA 1.379 57.459 56.100 -0.033 0.000 0.982 63 R CB -0.289 30.066 30.300 0.092 0.000 0.868 63 R HN 0.534 nan 8.270 nan 0.000 0.453 64 R N 1.411 121.889 120.500 -0.036 0.000 2.535 64 R HA -0.011 4.329 4.340 -0.000 0.000 0.233 64 R C -0.769 175.499 176.300 -0.052 0.000 1.202 64 R CA 0.230 56.294 56.100 -0.060 0.000 1.205 64 R CB -0.250 29.928 30.300 -0.204 0.000 1.153 64 R HN 0.054 nan 8.270 nan 0.000 0.512 65 N N -0.112 118.554 118.700 -0.056 0.000 3.547 65 N HA 0.104 4.844 4.740 -0.000 0.000 0.203 65 N C -1.492 173.967 175.510 -0.085 0.000 1.410 65 N CA -0.289 52.723 53.050 -0.064 0.000 0.811 65 N CB 0.501 38.948 38.487 -0.067 0.000 1.665 65 N HN -0.001 nan 8.380 nan 0.000 0.686 66 M N 0.793 120.342 119.600 -0.084 0.000 2.791 66 M HA 0.706 5.186 4.480 -0.000 0.000 0.286 66 M C -1.149 175.111 176.300 -0.067 0.000 1.238 66 M CA -1.269 53.969 55.300 -0.104 0.000 0.762 66 M CB 2.043 34.545 32.600 -0.162 0.000 1.758 66 M HN 0.072 nan 8.290 nan 0.000 0.447 67 V N 0.513 120.392 119.914 -0.057 0.000 3.147 67 V HA 0.269 4.389 4.120 -0.000 0.000 0.299 67 V C -1.596 174.491 176.094 -0.013 0.000 1.302 67 V CA -0.676 61.605 62.300 -0.030 0.000 1.015 67 V CB 2.453 34.256 31.823 -0.032 0.000 1.086 67 V HN 0.908 nan 8.190 nan 0.000 0.437 68 E N 4.101 124.301 120.200 0.000 0.000 2.498 68 E HA 0.253 4.603 4.350 -0.000 0.000 0.252 68 E C -1.000 175.607 176.600 0.012 0.000 1.025 68 E CA -0.128 56.279 56.400 0.012 0.000 0.938 68 E CB 1.052 30.761 29.700 0.015 0.000 0.947 68 E HN 0.456 nan 8.360 nan 0.000 0.478 69 V N 6.930 126.854 119.914 0.016 0.000 2.204 69 V HA 0.167 4.287 4.120 -0.000 0.000 0.264 69 V C -1.731 174.378 176.094 0.025 0.000 1.106 69 V CA -1.610 60.700 62.300 0.017 0.000 0.947 69 V CB 0.681 32.511 31.823 0.012 0.000 1.164 69 V HN 0.771 nan 8.190 nan 0.000 0.461 70 P HA -0.129 nan 4.420 nan 0.000 0.198 70 P C 0.556 177.876 177.300 0.032 0.000 1.238 70 P CA 0.450 63.569 63.100 0.031 0.000 0.841 70 P CB -0.202 31.521 31.700 0.038 0.000 1.579 71 L N -0.176 121.064 121.223 0.029 0.000 2.498 71 L HA -0.057 4.283 4.340 -0.000 0.000 0.293 71 L C 1.053 177.938 176.870 0.026 0.000 1.271 71 L CA 0.963 55.819 54.840 0.027 0.000 0.831 71 L CB -0.336 41.738 42.059 0.025 0.000 1.091 71 L HN 0.189 nan 8.230 nan 0.000 0.535 72 Q N 0.746 120.560 119.800 0.024 0.000 2.476 72 Q HA 0.185 4.525 4.340 -0.000 0.000 0.236 72 Q C -0.248 175.764 176.000 0.019 0.000 0.844 72 Q CA -0.266 55.550 55.803 0.021 0.000 0.972 72 Q CB 1.310 30.062 28.738 0.023 0.000 1.498 72 Q HN 0.765 nan 8.270 nan 0.000 0.454 73 N N 0.916 119.626 118.700 0.016 0.000 2.885 73 N HA -0.330 4.410 4.740 -0.000 0.000 0.215 73 N C 0.774 176.293 175.510 0.015 0.000 0.893 73 N CA 0.925 53.984 53.050 0.014 0.000 1.147 73 N CB -0.774 37.722 38.487 0.014 0.000 0.967 73 N HN 0.795 nan 8.380 nan 0.000 0.601 74 G N -1.558 107.252 108.800 0.017 0.000 2.672 74 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.197 74 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.197 74 G C 0.137 175.047 174.900 0.017 0.000 0.995 74 G CA 0.730 45.840 45.100 0.017 0.000 0.754 74 G HN 0.478 nan 8.290 nan 0.000 0.505 75 T N -0.382 114.183 114.554 0.018 0.000 4.030 75 T HA 0.778 5.128 4.350 -0.000 0.000 0.282 75 T C 0.265 174.978 174.700 0.023 0.000 1.102 75 T CA 0.573 62.684 62.100 0.018 0.000 1.138 75 T CB 0.519 69.398 68.868 0.019 0.000 2.308 75 T HN 0.596 nan 8.240 nan 0.000 0.456 76 I N 0.833 121.421 120.570 0.030 0.000 2.913 76 I HA 0.383 4.553 4.170 -0.000 0.000 0.302 76 I C -1.682 174.478 176.117 0.073 0.000 1.246 76 I CA -2.596 58.730 61.300 0.043 0.000 1.010 76 I CB 2.686 40.700 38.000 0.023 0.000 1.259 76 I HN 0.416 nan 8.210 nan 0.000 0.434 77 P HA -0.148 nan 4.420 nan 0.000 0.215 77 P C -0.309 177.128 177.300 0.229 0.000 1.157 77 P CA 1.760 64.947 63.100 0.145 0.000 0.874 77 P CB 0.063 31.853 31.700 0.150 0.000 0.790 78 H N -2.477 116.596 119.070 0.004 0.000 2.883 78 H HA 0.472 5.028 4.556 -0.000 0.000 0.277 78 H C -1.233 174.097 175.328 0.005 0.000 1.451 78 H CA -1.070 54.981 56.048 0.004 0.000 1.157 78 H CB -0.078 29.687 29.762 0.004 0.000 1.851 78 H HN -0.168 nan 8.280 nan 0.000 0.566 79 E N 1.711 121.814 120.200 -0.163 0.000 2.197 79 E HA 0.574 4.924 4.350 -0.000 0.000 0.281 79 E C 0.285 176.711 176.600 -0.289 0.000 0.995 79 E CA -0.663 55.617 56.400 -0.198 0.000 0.808 79 E CB 1.585 31.247 29.700 -0.062 0.000 1.093 79 E HN 0.683 nan 8.360 nan 0.000 0.394 80 I N -2.358 118.069 120.570 -0.239 0.000 3.174 80 I HA 0.658 4.828 4.170 -0.000 0.000 0.313 80 I C -1.006 175.061 176.117 -0.083 0.000 1.155 80 I CA -1.279 59.919 61.300 -0.170 0.000 0.977 80 I CB 2.530 40.411 38.000 -0.198 0.000 1.248 80 I HN 0.345 nan 8.210 nan 0.000 0.453 81 E N 2.284 122.457 120.200 -0.045 0.000 2.272 81 E HA 0.721 5.071 4.350 -0.000 0.000 0.269 81 E C -1.562 175.037 176.600 -0.003 0.000 0.877 81 E CA -0.939 55.449 56.400 -0.020 0.000 0.755 81 E CB 3.295 32.989 29.700 -0.010 0.000 1.192 81 E HN 0.431 nan 8.360 nan 0.000 0.422 82 V N 2.148 122.068 119.914 0.011 0.000 2.808 82 V HA 0.256 4.376 4.120 -0.000 0.000 0.308 82 V C -1.009 175.120 176.094 0.058 0.000 1.099 82 V CA -0.817 61.504 62.300 0.035 0.000 0.920 82 V CB 2.261 34.106 31.823 0.037 0.000 1.014 82 V HN 0.658 nan 8.190 nan 0.000 0.425 83 E N 3.527 123.770 120.200 0.072 0.000 2.145 83 E HA 0.373 4.723 4.350 -0.000 0.000 0.262 83 E C -1.491 175.192 176.600 0.138 0.000 0.883 83 E CA -0.494 55.954 56.400 0.079 0.000 0.748 83 E CB 2.101 31.820 29.700 0.033 0.000 1.140 83 E HN 0.514 nan 8.360 nan 0.000 0.417 84 F N 3.820 123.777 119.950 0.012 0.000 2.309 84 F HA 0.438 4.965 4.527 -0.000 0.000 0.366 84 F C 0.802 176.613 175.800 0.018 0.000 1.104 84 F CA 0.320 58.337 58.000 0.028 0.000 1.179 84 F CB -0.020 39.017 39.000 0.062 0.000 1.437 84 F HN 0.708 nan 8.300 nan 0.000 0.528 85 G N 3.771 112.365 108.800 -0.344 0.000 2.509 85 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 85 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 85 G C 0.693 175.516 174.900 -0.129 0.000 1.152 85 G CA 0.058 44.975 45.100 -0.305 0.000 0.951 85 G HN 1.310 nan 8.290 nan 0.000 0.559 86 A N -0.222 122.539 122.820 -0.099 0.000 2.251 86 A HA 0.621 4.941 4.320 -0.000 0.000 0.209 86 A C 1.238 178.808 177.584 -0.024 0.000 1.187 86 A CA 1.714 53.719 52.037 -0.053 0.000 0.823 86 A CB -0.178 18.791 19.000 -0.052 0.000 0.846 86 A HN 1.482 nan 8.150 nan 0.000 0.486 87 S N 0.347 116.044 115.700 -0.005 0.000 2.480 87 S HA 0.501 4.971 4.470 -0.000 0.000 0.286 87 S C -0.231 174.400 174.600 0.052 0.000 1.180 87 S CA -0.568 57.650 58.200 0.030 0.000 1.075 87 S CB 1.444 64.683 63.200 0.065 0.000 0.996 87 S HN 0.509 nan 8.310 nan 0.000 0.487 88 K N 2.464 122.883 120.400 0.033 0.000 2.385 88 K HA 0.756 5.075 4.320 -0.000 0.000 0.248 88 K C -1.525 175.089 176.600 0.023 0.000 0.955 88 K CA -0.786 55.520 56.287 0.032 0.000 0.816 88 K CB 1.508 34.017 32.500 0.015 0.000 1.250 88 K HN 0.667 nan 8.250 nan 0.000 0.434 89 I N 2.629 123.211 120.570 0.019 0.000 2.802 89 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 89 I C -1.703 174.411 176.117 -0.005 0.000 1.176 89 I CA -0.973 60.331 61.300 0.006 0.000 1.025 89 I CB 2.258 40.261 38.000 0.006 0.000 1.243 89 I HN 0.386 nan 8.210 nan 0.000 0.424 90 V N 7.008 126.915 119.914 -0.012 0.000 2.487 90 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 90 V C -0.778 175.299 176.094 -0.027 0.000 1.028 90 V CA -0.674 61.614 62.300 -0.021 0.000 0.860 90 V CB 1.562 33.375 31.823 -0.016 0.000 0.991 90 V HN 0.372 nan 8.190 nan 0.000 0.427 91 L N 4.459 125.656 121.223 -0.043 0.000 2.342 91 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 91 L C -0.280 176.556 176.870 -0.056 0.000 0.997 91 L CA -0.278 54.533 54.840 -0.047 0.000 0.838 91 L CB 1.360 43.384 42.059 -0.059 0.000 1.224 91 L HN 0.718 nan 8.230 nan 0.000 0.416 92 K N 5.898 126.278 120.400 -0.034 0.000 2.376 92 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 92 K C -2.519 174.073 176.600 -0.012 0.000 0.939 92 K CA -1.658 54.614 56.287 -0.026 0.000 0.809 92 K CB 2.412 34.903 32.500 -0.015 0.000 1.121 92 K HN 0.226 nan 8.250 nan 0.000 0.425 93 P HA 0.022 nan 4.420 nan 0.000 0.267 93 P C -1.286 176.020 177.300 0.010 0.000 1.205 93 P CA -0.106 63.000 63.100 0.010 0.000 0.765 93 P CB 1.205 32.922 31.700 0.028 0.000 0.828 94 A N 3.381 126.207 122.820 0.009 0.000 2.355 94 A HA 0.680 5.000 4.320 -0.000 0.000 0.317 94 A C 0.096 177.686 177.584 0.010 0.000 1.094 94 A CA -0.782 51.260 52.037 0.008 0.000 0.764 94 A CB 1.284 20.287 19.000 0.005 0.000 1.230 94 A HN 0.607 nan 8.150 nan 0.000 0.448 95 A N 2.914 125.739 122.820 0.010 0.000 2.406 95 A HA 0.582 4.902 4.320 -0.000 0.000 0.243 95 A C -2.334 175.255 177.584 0.009 0.000 1.082 95 A CA -0.995 51.048 52.037 0.010 0.000 0.786 95 A CB -0.747 18.259 19.000 0.009 0.000 1.029 95 A HN 0.592 nan 8.150 nan 0.000 0.495 96 P HA 0.196 nan 4.420 nan 0.000 0.264 96 P C 0.902 178.207 177.300 0.007 0.000 1.179 96 P CA 2.123 65.228 63.100 0.008 0.000 0.763 96 P CB 0.384 32.089 31.700 0.008 0.000 0.806 97 G N 1.221 110.026 108.800 0.007 0.000 2.141 97 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 97 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 97 G C 0.857 175.760 174.900 0.006 0.000 0.982 97 G CA 0.512 45.616 45.100 0.006 0.000 0.662 97 G HN 0.502 nan 8.290 nan 0.000 0.527 98 T N -0.418 114.139 114.554 0.006 0.000 2.980 98 T HA 0.516 4.866 4.350 -0.000 0.000 0.239 98 T C 1.554 176.257 174.700 0.005 0.000 1.011 98 T CA 1.874 63.977 62.100 0.005 0.000 1.171 98 T CB 0.053 68.924 68.868 0.005 0.000 0.873 98 T HN 2.181 nan 8.240 nan 0.000 0.431 99 G N 1.058 109.861 108.800 0.005 0.000 2.663 99 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.686 99 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.686 99 G C -0.399 174.504 174.900 0.004 0.000 1.288 99 G CA -0.632 44.472 45.100 0.005 0.000 0.836 99 G HN 1.018 nan 8.290 nan 0.000 0.584 100 V N -0.584 119.332 119.914 0.004 0.000 2.389 100 V HA 0.656 4.776 4.120 -0.000 0.000 0.264 100 V C 0.961 177.056 176.094 0.001 0.000 1.049 100 V CA -0.699 61.603 62.300 0.003 0.000 0.932 100 V CB 0.997 32.822 31.823 0.004 0.000 1.011 100 V HN 1.379 nan 8.190 nan 0.000 0.475 101 I N 3.152 123.722 120.570 -0.000 0.000 2.347 101 I HA 0.932 5.102 4.170 -0.000 0.000 0.283 101 I C -0.043 176.072 176.117 -0.003 0.000 1.058 101 I CA -0.432 60.868 61.300 -0.001 0.000 1.202 101 I CB 0.093 38.093 38.000 -0.001 0.000 1.386 101 I HN 0.885 nan 8.210 nan 0.000 0.475 102 A N 3.794 126.612 122.820 -0.004 0.000 2.581 102 A HA 0.877 5.197 4.320 -0.000 0.000 0.290 102 A C -0.108 177.472 177.584 -0.006 0.000 1.119 102 A CA -0.222 51.812 52.037 -0.006 0.000 0.670 102 A CB 0.905 19.901 19.000 -0.007 0.000 1.280 102 A HN 0.795 nan 8.150 nan 0.000 0.425 103 G N -1.197 107.598 108.800 -0.008 0.000 2.563 103 G HA2 0.588 4.548 3.960 -0.000 0.000 0.283 103 G HA3 0.588 4.548 3.960 -0.000 0.000 0.283 103 G C 1.196 176.091 174.900 -0.009 0.000 1.309 103 G CA 0.508 45.603 45.100 -0.008 0.000 1.022 103 G HN 1.845 nan 8.290 nan 0.000 0.501 104 A N -0.920 121.895 122.820 -0.009 0.000 1.877 104 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 104 A C 2.619 180.197 177.584 -0.011 0.000 1.301 104 A CA 3.076 55.108 52.037 -0.007 0.000 0.699 104 A CB -1.282 17.713 19.000 -0.008 0.000 0.844 104 A HN 0.901 nan 8.150 nan 0.000 0.464 105 V N 1.761 121.664 119.914 -0.019 0.000 2.222 105 V HA -0.271 3.849 4.120 -0.000 0.000 0.252 105 V C 0.256 176.338 176.094 -0.020 0.000 1.060 105 V CA 2.910 65.194 62.300 -0.026 0.000 1.027 105 V CB -2.142 29.655 31.823 -0.044 0.000 0.644 105 V HN 0.634 nan 8.190 nan 0.000 0.448 106 P HA -0.212 nan 4.420 nan 0.000 0.218 106 P C 1.586 178.880 177.300 -0.010 0.000 1.148 106 P CA 1.887 64.978 63.100 -0.015 0.000 0.822 106 P CB -0.032 31.659 31.700 -0.014 0.000 0.784 107 R N 0.547 121.043 120.500 -0.007 0.000 2.107 107 R HA -0.089 4.250 4.340 -0.000 0.000 0.223 107 R C 2.405 178.705 176.300 0.000 0.000 1.138 107 R CA 1.889 57.988 56.100 -0.003 0.000 0.900 107 R CB -1.332 28.968 30.300 -0.001 0.000 0.814 107 R HN -0.024 nan 8.270 nan 0.000 0.437 108 A N 1.270 124.091 122.820 0.002 0.000 1.886 108 A HA -0.343 3.977 4.320 -0.000 0.000 0.240 108 A C 2.223 179.810 177.584 0.005 0.000 1.875 108 A CA 2.567 54.608 52.037 0.006 0.000 0.760 108 A CB -1.373 17.630 19.000 0.006 0.000 0.849 108 A HN 0.552 nan 8.150 nan 0.000 0.505 109 I N -0.621 119.948 120.570 -0.001 0.000 2.032 109 I HA -0.332 3.838 4.170 -0.000 0.000 0.231 109 I C 2.468 178.584 176.117 -0.002 0.000 1.035 109 I CA 1.993 63.290 61.300 -0.004 0.000 1.312 109 I CB -0.628 37.366 38.000 -0.010 0.000 1.041 109 I HN 0.405 nan 8.210 nan 0.000 0.390 110 L N 0.228 121.450 121.223 -0.003 0.000 2.151 110 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 110 L C 2.552 179.426 176.870 0.007 0.000 1.084 110 L CA 1.493 56.334 54.840 0.001 0.000 0.764 110 L CB -0.874 41.184 42.059 -0.001 0.000 0.891 110 L HN 0.420 nan 8.230 nan 0.000 0.435 111 E N 0.286 120.491 120.200 0.009 0.000 2.006 111 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 111 E C 2.315 178.928 176.600 0.021 0.000 0.993 111 E CA 1.093 57.502 56.400 0.015 0.000 0.808 111 E CB -0.182 29.527 29.700 0.015 0.000 0.764 111 E HN 0.495 nan 8.360 nan 0.000 0.449 112 L N 0.609 121.845 121.223 0.023 0.000 2.191 112 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 112 L C 2.507 179.396 176.870 0.031 0.000 1.103 112 L CA 0.782 55.642 54.840 0.033 0.000 0.769 112 L CB -0.695 41.381 42.059 0.029 0.000 0.908 112 L HN 0.100 nan 8.230 nan 0.000 0.438 113 A N 0.253 123.083 122.820 0.017 0.000 2.172 113 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 113 A C 1.679 179.279 177.584 0.026 0.000 1.154 113 A CA 0.997 53.043 52.037 0.014 0.000 0.701 113 A CB -0.614 18.388 19.000 0.004 0.000 0.789 113 A HN 0.590 nan 8.150 nan 0.000 0.465 114 G N -1.406 107.412 108.800 0.029 0.000 2.325 114 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.248 114 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.248 114 G C -0.223 174.691 174.900 0.023 0.000 1.108 114 G CA -0.029 45.089 45.100 0.031 0.000 0.881 114 G HN 0.880 nan 8.290 nan 0.000 0.494 115 V N 0.106 120.031 119.914 0.018 0.000 2.483 115 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 115 V C 1.266 177.368 176.094 0.014 0.000 1.035 115 V CA 0.359 62.668 62.300 0.015 0.000 0.896 115 V CB 1.556 33.386 31.823 0.011 0.000 0.986 115 V HN 0.375 nan 8.190 nan 0.000 0.447 116 T N 1.476 116.038 114.554 0.013 0.000 2.925 116 T HA 0.107 4.457 4.350 -0.000 0.000 0.245 116 T C 0.086 174.792 174.700 0.010 0.000 1.025 116 T CA 0.656 62.763 62.100 0.012 0.000 1.149 116 T CB 0.147 69.023 68.868 0.012 0.000 0.866 116 T HN 0.745 nan 8.240 nan 0.000 0.437 117 D N 0.629 121.035 120.400 0.010 0.000 2.696 117 D HA 0.598 5.238 4.640 -0.000 0.000 0.251 117 D C -1.253 175.051 176.300 0.007 0.000 1.188 117 D CA -0.338 53.666 54.000 0.008 0.000 0.876 117 D CB 2.529 43.334 40.800 0.008 0.000 1.334 117 D HN 0.150 nan 8.370 nan 0.000 0.540 118 I N 1.279 121.852 120.570 0.004 0.000 2.753 118 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 118 I C -2.009 174.107 176.117 -0.002 0.000 1.425 118 I CA -0.426 60.875 61.300 0.001 0.000 1.039 118 I CB 1.900 39.899 38.000 -0.001 0.000 1.349 118 I HN 0.297 nan 8.210 nan 0.000 0.430 119 L N 6.296 127.516 121.223 -0.004 0.000 2.325 119 L HA 0.810 5.150 4.340 -0.000 0.000 0.279 119 L C -0.218 176.646 176.870 -0.010 0.000 1.054 119 L CA -0.361 54.475 54.840 -0.005 0.000 0.804 119 L CB 1.694 43.750 42.059 -0.004 0.000 1.200 119 L HN 0.782 nan 8.230 nan 0.000 0.436 120 T N -0.362 114.187 114.554 -0.009 0.000 2.889 120 T HA 0.640 4.990 4.350 -0.000 0.000 0.315 120 T C -0.975 173.719 174.700 -0.009 0.000 1.291 120 T CA -1.005 61.088 62.100 -0.011 0.000 1.028 120 T CB 2.506 71.367 68.868 -0.011 0.000 1.235 120 T HN 0.379 nan 8.240 nan 0.000 0.491 121 K N 0.801 121.195 120.400 -0.010 0.000 2.535 121 K HA 0.442 4.762 4.320 -0.000 0.000 0.250 121 K C -1.111 175.485 176.600 -0.007 0.000 0.948 121 K CA -0.343 55.939 56.287 -0.008 0.000 0.796 121 K CB 1.942 34.438 32.500 -0.007 0.000 1.216 121 K HN 0.752 nan 8.250 nan 0.000 0.432 122 E N 3.650 123.846 120.200 -0.007 0.000 2.283 122 E HA 0.396 4.746 4.350 -0.000 0.000 0.278 122 E C -0.647 175.950 176.600 -0.005 0.000 1.027 122 E CA -0.532 55.864 56.400 -0.006 0.000 0.843 122 E CB 1.093 30.788 29.700 -0.009 0.000 1.062 122 E HN 0.369 nan 8.360 nan 0.000 0.401 123 L N 2.119 123.340 121.223 -0.003 0.000 2.464 123 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 123 L C 0.366 177.234 176.870 -0.003 0.000 0.965 123 L CA -0.466 54.372 54.840 -0.003 0.000 0.833 123 L CB 1.887 43.944 42.059 -0.003 0.000 1.296 123 L HN 0.883 nan 8.230 nan 0.000 0.405 124 G N 1.737 110.533 108.800 -0.007 0.000 2.484 124 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.225 124 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.225 124 G C -0.219 174.674 174.900 -0.012 0.000 1.250 124 G CA -0.114 44.981 45.100 -0.009 0.000 0.926 124 G HN 0.761 nan 8.290 nan 0.000 0.581 125 S N 0.659 116.350 115.700 -0.015 0.000 2.546 125 S HA 0.263 4.732 4.470 -0.000 0.000 0.290 125 S C 1.411 176.000 174.600 -0.018 0.000 1.262 125 S CA 0.545 58.733 58.200 -0.020 0.000 1.083 125 S CB 0.260 63.444 63.200 -0.026 0.000 0.859 125 S HN 0.622 nan 8.310 nan 0.000 0.495 126 R N 3.512 123.998 120.500 -0.022 0.000 2.356 126 R HA 0.103 4.443 4.340 -0.000 0.000 0.234 126 R C 0.578 176.856 176.300 -0.036 0.000 0.929 126 R CA -0.164 55.921 56.100 -0.024 0.000 1.084 126 R CB -1.082 29.205 30.300 -0.022 0.000 1.105 126 R HN 0.707 nan 8.270 nan 0.000 0.515 127 N N 2.749 121.423 118.700 -0.043 0.000 2.411 127 N HA -0.041 4.699 4.740 -0.000 0.000 0.265 127 N C -1.815 173.642 175.510 -0.089 0.000 1.266 127 N CA -0.950 52.061 53.050 -0.065 0.000 0.889 127 N CB 1.305 39.750 38.487 -0.070 0.000 1.069 127 N HN -0.105 nan 8.380 nan 0.000 0.476 128 P HA -0.262 nan 4.420 nan 0.000 0.208 128 P C 1.709 178.887 177.300 -0.204 0.000 0.999 128 P CA 1.469 64.492 63.100 -0.129 0.000 0.988 128 P CB 0.115 31.739 31.700 -0.127 0.000 0.745 129 I N -1.140 119.244 120.570 -0.310 0.000 2.253 129 I HA -0.427 3.743 4.170 -0.000 0.000 0.234 129 I C 2.076 177.852 176.117 -0.568 0.000 0.978 129 I CA 2.124 63.098 61.300 -0.544 0.000 1.271 129 I CB -0.983 36.640 38.000 -0.628 0.000 0.978 129 I HN 0.099 nan 8.210 nan 0.000 0.394 130 N N 0.542 119.066 118.700 -0.294 0.000 2.205 130 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 130 N C 1.741 177.272 175.510 0.034 0.000 1.015 130 N CA 1.328 54.383 53.050 0.008 0.000 0.862 130 N CB -0.258 38.314 38.487 0.143 0.000 0.986 130 N HN 0.344 nan 8.380 nan 0.000 0.429 131 I N 1.482 122.024 120.570 -0.047 0.000 2.226 131 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 131 I C 2.374 178.463 176.117 -0.046 0.000 1.100 131 I CA 0.533 61.820 61.300 -0.021 0.000 1.374 131 I CB -1.430 36.547 38.000 -0.038 0.000 1.057 131 I HN 0.006 nan 8.210 nan 0.000 0.413 132 A N 0.618 123.371 122.820 -0.113 0.000 1.841 132 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 132 A C 2.348 179.921 177.584 -0.018 0.000 1.199 132 A CA 1.647 53.634 52.037 -0.084 0.000 0.621 132 A CB -1.472 17.443 19.000 -0.142 0.000 0.835 132 A HN 0.455 nan 8.150 nan 0.000 0.445 133 Y N -0.331 119.801 120.300 -0.281 0.000 2.228 133 Y HA -0.276 4.274 4.550 -0.000 0.000 0.285 133 Y C 2.950 178.546 175.900 -0.507 0.000 1.178 133 Y CA 0.331 58.092 58.100 -0.566 0.000 1.202 133 Y CB -0.320 37.423 38.460 -1.195 0.000 0.974 133 Y HN 0.444 nan 8.280 nan 0.000 0.527 134 A N 0.211 122.984 122.820 -0.078 0.000 1.873 134 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 134 A C 2.236 179.816 177.584 -0.006 0.000 1.186 134 A CA 2.129 54.188 52.037 0.037 0.000 0.616 134 A CB -1.155 17.912 19.000 0.112 0.000 0.823 134 A HN 0.367 nan 8.150 nan 0.000 0.442 135 T N 0.437 114.981 114.554 -0.017 0.000 2.684 135 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 135 T C 1.986 176.665 174.700 -0.034 0.000 1.036 135 T CA 1.713 63.800 62.100 -0.021 0.000 1.148 135 T CB -0.325 68.530 68.868 -0.020 0.000 0.863 135 T HN 0.286 nan 8.240 nan 0.000 0.436 136 M N 1.337 120.907 119.600 -0.050 0.000 2.605 136 M HA -0.140 4.340 4.480 -0.000 0.000 0.269 136 M C 2.393 178.655 176.300 -0.063 0.000 1.064 136 M CA 1.723 56.984 55.300 -0.066 0.000 1.078 136 M CB -1.606 30.930 32.600 -0.106 0.000 1.234 136 M HN 0.170 nan 8.290 nan 0.000 0.483 137 E N 0.153 120.302 120.200 -0.085 0.000 2.284 137 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 137 E C 1.702 178.291 176.600 -0.019 0.000 1.008 137 E CA 1.701 58.072 56.400 -0.049 0.000 0.829 137 E CB -0.239 29.441 29.700 -0.032 0.000 0.744 137 E HN 0.468 nan 8.360 nan 0.000 0.491 138 A N 0.168 122.976 122.820 -0.020 0.000 1.832 138 A HA -0.093 4.226 4.320 -0.000 0.000 0.214 138 A C 2.286 179.858 177.584 -0.020 0.000 1.204 138 A CA 1.384 53.410 52.037 -0.017 0.000 0.606 138 A CB -0.911 18.076 19.000 -0.022 0.000 0.849 138 A HN 0.307 nan 8.150 nan 0.000 0.445 139 L N -0.743 120.467 121.223 -0.021 0.000 2.013 139 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 139 L C 2.725 179.595 176.870 0.000 0.000 1.073 139 L CA 1.944 56.777 54.840 -0.012 0.000 0.753 139 L CB -0.510 41.540 42.059 -0.015 0.000 0.890 139 L HN 0.464 nan 8.230 nan 0.000 0.432 140 R N 0.308 120.803 120.500 -0.010 0.000 2.417 140 R HA -0.177 4.163 4.340 -0.000 0.000 0.220 140 R C 1.283 177.590 176.300 0.011 0.000 1.128 140 R CA 1.019 57.116 56.100 -0.005 0.000 1.048 140 R CB 0.032 30.319 30.300 -0.022 0.000 0.835 140 R HN 0.532 nan 8.270 nan 0.000 0.483 141 Q N -0.067 119.746 119.800 0.021 0.000 2.172 141 Q HA 0.221 4.561 4.340 -0.000 0.000 0.217 141 Q C -0.682 175.374 176.000 0.093 0.000 0.832 141 Q CA -0.304 55.525 55.803 0.043 0.000 1.010 141 Q CB 0.876 29.634 28.738 0.033 0.000 1.133 141 Q HN 0.245 nan 8.270 nan 0.000 0.489 142 L N 1.488 122.772 121.223 0.101 0.000 2.375 142 L HA 0.451 4.791 4.340 -0.000 0.000 0.271 142 L C 0.038 176.987 176.870 0.132 0.000 1.107 142 L CA -0.448 54.515 54.840 0.205 0.000 0.806 142 L CB 0.647 42.794 42.059 0.147 0.000 1.146 142 L HN -0.031 nan 8.230 nan 0.000 0.447 143 R N 0.777 121.337 120.500 0.100 0.000 2.564 143 R HA 0.387 4.727 4.340 -0.000 0.000 0.284 143 R C -0.719 175.528 176.300 -0.088 0.000 1.031 143 R CA -0.716 55.375 56.100 -0.015 0.000 0.904 143 R CB 1.827 32.106 30.300 -0.035 0.000 1.199 143 R HN 0.717 nan 8.270 nan 0.000 0.443 144 T N -1.648 112.879 114.554 -0.046 0.000 2.849 144 T HA 0.154 4.504 4.350 -0.000 0.000 0.284 144 T C 1.252 175.913 174.700 -0.064 0.000 1.004 144 T CA -0.821 61.249 62.100 -0.051 0.000 1.021 144 T CB 1.778 70.635 68.868 -0.018 0.000 1.013 144 T HN 0.559 nan 8.240 nan 0.000 0.527 145 K N 0.433 120.797 120.400 -0.060 0.000 2.228 145 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 145 K C 2.088 178.667 176.600 -0.036 0.000 1.045 145 K CA 1.418 57.673 56.287 -0.052 0.000 0.931 145 K CB -0.757 31.721 32.500 -0.038 0.000 0.727 145 K HN 0.732 nan 8.250 nan 0.000 0.458 146 A N 1.718 124.522 122.820 -0.026 0.000 1.825 146 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 146 A C 1.840 179.413 177.584 -0.018 0.000 1.206 146 A CA 1.711 53.738 52.037 -0.017 0.000 0.609 146 A CB -0.880 18.114 19.000 -0.010 0.000 0.851 146 A HN 0.382 nan 8.150 nan 0.000 0.445 147 D N -0.313 120.076 120.400 -0.019 0.000 2.244 147 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 147 D C 1.978 178.265 176.300 -0.021 0.000 1.006 147 D CA 1.681 55.672 54.000 -0.016 0.000 0.888 147 D CB -0.174 40.617 40.800 -0.015 0.000 0.912 147 D HN 0.204 nan 8.370 nan 0.000 0.452 148 V N 1.799 121.692 119.914 -0.034 0.000 2.251 148 V HA -0.233 3.887 4.120 -0.000 0.000 0.230 148 V C 2.409 178.489 176.094 -0.023 0.000 1.032 148 V CA 1.981 64.259 62.300 -0.036 0.000 0.997 148 V CB -0.850 30.940 31.823 -0.054 0.000 0.643 148 V HN 0.296 nan 8.190 nan 0.000 0.462 149 E N 1.426 121.613 120.200 -0.023 0.000 2.401 149 E HA -0.346 4.004 4.350 -0.000 0.000 0.204 149 E C 2.107 178.701 176.600 -0.011 0.000 1.036 149 E CA 1.767 58.158 56.400 -0.016 0.000 0.856 149 E CB -0.602 29.090 29.700 -0.015 0.000 0.770 149 E HN 0.603 nan 8.360 nan 0.000 0.527 150 R N 1.553 122.047 120.500 -0.011 0.000 2.081 150 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 150 R C 1.942 178.239 176.300 -0.006 0.000 1.131 150 R CA 1.298 57.394 56.100 -0.007 0.000 0.960 150 R CB -0.199 30.097 30.300 -0.006 0.000 0.856 150 R HN 0.289 nan 8.270 nan 0.000 0.436 151 L N 0.807 122.026 121.223 -0.007 0.000 2.645 151 L HA 0.156 4.496 4.340 -0.000 0.000 0.235 151 L C 0.790 177.657 176.870 -0.005 0.000 1.150 151 L CA 0.270 55.107 54.840 -0.005 0.000 0.911 151 L CB 0.067 42.123 42.059 -0.004 0.000 1.077 151 L HN 0.155 nan 8.230 nan 0.000 0.438 152 R N -0.597 119.900 120.500 -0.006 0.000 2.727 152 R HA 0.177 4.517 4.340 -0.000 0.000 0.410 152 R C 0.445 176.742 176.300 -0.004 0.000 1.101 152 R CA -0.414 55.683 56.100 -0.005 0.000 1.045 152 R CB 0.670 30.966 30.300 -0.007 0.000 1.380 152 R HN 0.029 nan 8.270 nan 0.000 0.587 153 K N 0.888 121.286 120.400 -0.003 0.000 2.991 153 K HA 0.109 4.429 4.320 -0.000 0.000 0.338 153 K C 1.224 177.823 176.600 -0.002 0.000 1.038 153 K CA 0.303 56.589 56.287 -0.003 0.000 1.099 153 K CB -0.313 32.185 32.500 -0.002 0.000 1.090 153 K HN 0.225 nan 8.250 nan 0.000 0.449 154 G N 0.000 108.799 108.800 -0.001 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925