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 3lor_1_A DATA FIRST_RESID 4 DATA SEQUENCE LDNAPLLELD VQEWVNHEGL SNEDLRGKVV VVEVFQXLCP GCVNHGVPQA DATA SEQUENCE QKIHRXIDES QVQVIGLHSV FEHHDVXTPE ALKVFIDEFG IKFPVAVDXP DATA SEQUENCE REGQRIPSTX KKYRLEGTPS IILADRKGRI RQVQFGQVDD FVLGLLLGSL DATA SEQUENCE LSET 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.870 176.870 0.000 0.000 1.165 4 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 D N 0.683 121.084 120.400 0.001 0.000 2.144 5 D HA -0.168 4.480 4.640 0.013 0.000 0.199 5 D C 1.423 177.726 176.300 0.005 0.000 0.984 5 D CA 1.747 55.749 54.000 0.004 0.000 0.834 5 D CB -0.350 40.452 40.800 0.003 0.000 0.955 5 D HN 0.354 nan 8.370 nan 0.000 0.465 6 N N 0.474 119.177 118.700 0.005 0.000 2.459 6 N HA 0.161 4.909 4.740 0.013 0.000 0.181 6 N C 1.032 176.548 175.510 0.009 0.000 1.046 6 N CA 0.718 53.773 53.050 0.007 0.000 0.904 6 N CB -0.149 38.341 38.487 0.006 0.000 0.964 6 N HN 0.581 nan 8.380 nan 0.000 0.444 7 A N 2.886 125.709 122.820 0.006 0.000 2.488 7 A HA 0.285 4.613 4.320 0.013 0.000 0.249 7 A C -1.859 175.732 177.584 0.013 0.000 1.083 7 A CA -0.920 51.120 52.037 0.004 0.000 0.768 7 A CB -0.098 18.899 19.000 -0.005 0.000 1.017 7 A HN 0.037 nan 8.150 nan 0.000 0.496 8 P HA 0.318 nan 4.420 nan 0.000 0.275 8 P C -0.577 176.744 177.300 0.035 0.000 1.228 8 P CA -0.264 62.864 63.100 0.046 0.000 0.786 8 P CB 0.632 32.386 31.700 0.089 0.000 0.927 9 L N 1.772 123.025 121.223 0.051 0.000 2.439 9 L HA 0.150 4.498 4.340 0.013 0.000 0.269 9 L C 1.041 177.953 176.870 0.069 0.000 1.179 9 L CA -0.886 53.982 54.840 0.046 0.000 0.828 9 L CB -0.019 42.071 42.059 0.050 0.000 1.106 9 L HN 0.313 nan 8.230 nan 0.000 0.467 10 L N 3.276 124.524 121.223 0.041 0.000 2.418 10 L HA 0.159 4.506 4.340 0.013 0.000 0.274 10 L C -0.393 176.556 176.870 0.132 0.000 1.135 10 L CA 0.604 55.479 54.840 0.059 0.000 0.870 10 L CB 0.006 42.072 42.059 0.012 0.000 1.154 10 L HN 0.489 nan 8.230 nan 0.000 0.462 11 E N 7.015 127.352 120.200 0.229 0.000 2.460 11 E HA 0.243 4.601 4.350 0.013 0.000 0.249 11 E C -0.965 175.744 176.600 0.182 0.000 0.962 11 E CA -0.416 56.090 56.400 0.177 0.000 0.787 11 E CB 1.224 31.001 29.700 0.128 0.000 1.341 11 E HN 0.613 nan 8.360 nan 0.000 0.407 12 L N 2.297 123.612 121.223 0.154 0.000 2.416 12 L HA 0.159 4.507 4.340 0.013 0.000 0.272 12 L C 0.219 177.119 176.870 0.050 0.000 1.161 12 L CA 0.085 54.990 54.840 0.108 0.000 0.845 12 L CB 0.353 42.465 42.059 0.088 0.000 1.119 12 L HN 0.224 nan 8.230 nan 0.000 0.464 13 D N 3.444 123.844 120.400 -0.000 0.000 2.373 13 D HA 0.317 4.965 4.640 0.013 0.000 0.227 13 D C -0.535 175.730 176.300 -0.057 0.000 1.091 13 D CA -0.093 53.893 54.000 -0.023 0.000 0.840 13 D CB 2.076 42.849 40.800 -0.045 0.000 1.060 13 D HN 0.042 nan 8.370 nan 0.000 0.502 14 V N 3.000 122.877 119.914 -0.063 0.000 2.409 14 V HA 0.113 4.241 4.120 0.013 0.000 0.291 14 V C 1.457 177.497 176.094 -0.090 0.000 1.020 14 V CA -0.610 61.602 62.300 -0.147 0.000 0.848 14 V CB 1.967 33.622 31.823 -0.280 0.000 0.990 14 V HN 0.479 nan 8.190 nan 0.000 0.430 15 Q N 4.177 123.923 119.800 -0.090 0.000 2.046 15 Q HA -0.067 4.280 4.340 0.013 0.000 0.200 15 Q C 0.427 176.414 176.000 -0.022 0.000 0.975 15 Q CA 1.756 57.533 55.803 -0.043 0.000 0.836 15 Q CB 0.396 29.113 28.738 -0.035 0.000 0.896 15 Q HN 0.907 nan 8.270 nan 0.000 0.428 16 E N -2.091 118.073 120.200 -0.061 0.000 2.407 16 E HA 0.226 4.584 4.350 0.013 0.000 0.279 16 E C -1.807 174.772 176.600 -0.035 0.000 1.012 16 E CA -0.911 55.498 56.400 0.016 0.000 0.800 16 E CB -0.021 29.715 29.700 0.061 0.000 1.276 16 E HN 0.138 nan 8.360 nan 0.000 0.452 17 W N 1.862 123.206 121.300 0.074 0.000 2.291 17 W HA 0.370 5.033 4.660 0.006 0.000 0.312 17 W C 0.864 177.436 176.519 0.088 0.000 1.061 17 W CA -0.483 56.918 57.345 0.093 0.000 1.296 17 W CB 1.596 31.124 29.460 0.113 0.000 1.223 17 W HN 0.427 nan 8.180 nan 0.000 0.421 18 V N 2.992 123.068 119.914 0.269 0.000 2.427 18 V HA -0.262 3.866 4.120 0.013 0.000 0.248 18 V C 1.558 177.754 176.094 0.171 0.000 1.051 18 V CA 2.178 64.586 62.300 0.179 0.000 1.048 18 V CB -0.218 31.678 31.823 0.122 0.000 0.666 18 V HN 0.732 nan 8.190 nan 0.000 0.456 19 N N -1.667 117.163 118.700 0.218 0.000 2.184 19 N HA 0.079 4.827 4.740 0.013 0.000 0.234 19 N C -0.085 175.561 175.510 0.226 0.000 1.282 19 N CA -0.201 52.953 53.050 0.172 0.000 0.877 19 N CB 0.263 38.825 38.487 0.124 0.000 1.184 19 N HN 0.564 nan 8.380 nan 0.000 0.510 20 H N -0.362 118.777 119.070 0.116 0.000 3.037 20 H HA 0.164 4.729 4.556 0.015 0.000 0.336 20 H C -1.516 173.803 175.328 -0.015 0.000 1.323 20 H CA -0.326 55.748 56.048 0.044 0.000 1.159 20 H CB 2.208 31.997 29.762 0.045 0.000 1.882 20 H HN 0.172 nan 8.280 nan 0.000 0.535 21 E N 1.012 121.027 120.200 -0.308 0.000 2.398 21 E HA 0.230 4.588 4.350 0.013 0.000 0.263 21 E C 0.008 176.465 176.600 -0.239 0.000 1.046 21 E CA -0.103 56.173 56.400 -0.207 0.000 0.908 21 E CB 0.524 30.055 29.700 -0.281 0.000 0.963 21 E HN 0.660 nan 8.360 nan 0.000 0.431 22 G N 3.017 111.521 108.800 -0.494 0.000 2.544 22 G HA2 0.353 4.321 3.960 0.013 0.000 0.242 22 G HA3 0.353 4.321 3.960 0.013 0.000 0.242 22 G C -0.598 173.867 174.900 -0.725 0.000 1.247 22 G CA -0.474 43.902 45.100 -1.206 0.000 0.840 22 G HN 0.454 nan 8.290 nan 0.000 0.578 23 L N 1.172 121.886 121.223 -0.849 0.000 2.329 23 L HA 0.465 4.813 4.340 0.013 0.000 0.279 23 L C 0.734 177.576 176.870 -0.046 0.000 1.014 23 L CA -0.756 53.895 54.840 -0.315 0.000 0.814 23 L CB 2.060 43.951 42.059 -0.280 0.000 1.257 23 L HN 0.667 nan 8.230 nan 0.000 0.424 24 S N 0.441 116.136 115.700 -0.008 0.000 2.713 24 S HA 0.333 4.811 4.470 0.013 0.000 0.283 24 S C 0.667 175.301 174.600 0.056 0.000 1.161 24 S CA -0.818 57.412 58.200 0.049 0.000 0.999 24 S CB 1.218 64.438 63.200 0.033 0.000 1.039 24 S HN 0.576 nan 8.310 nan 0.000 0.548 25 N N 1.323 120.064 118.700 0.068 0.000 2.223 25 N HA -0.058 4.690 4.740 0.013 0.000 0.185 25 N C 2.108 177.641 175.510 0.038 0.000 1.016 25 N CA 1.564 54.648 53.050 0.058 0.000 0.863 25 N CB -1.039 37.483 38.487 0.059 0.000 0.983 25 N HN 0.923 nan 8.380 nan 0.000 0.429 26 E N 1.517 121.736 120.200 0.031 0.000 2.106 26 E HA -0.156 4.202 4.350 0.013 0.000 0.192 26 E C 1.524 178.133 176.600 0.015 0.000 0.984 26 E CA 1.426 57.839 56.400 0.021 0.000 0.806 26 E CB -0.604 29.107 29.700 0.018 0.000 0.750 26 E HN 0.340 nan 8.360 nan 0.000 0.458 27 D N 0.298 120.705 120.400 0.012 0.000 2.144 27 D HA -0.075 4.573 4.640 0.013 0.000 0.199 27 D C 2.063 178.369 176.300 0.010 0.000 0.984 27 D CA 1.069 55.072 54.000 0.006 0.000 0.834 27 D CB -0.171 40.624 40.800 -0.007 0.000 0.955 27 D HN 0.457 nan 8.370 nan 0.000 0.465 28 L N 0.097 121.331 121.223 0.018 0.000 2.291 28 L HA -0.013 4.335 4.340 0.013 0.000 0.214 28 L C 1.522 178.402 176.870 0.017 0.000 1.120 28 L CA 0.107 54.960 54.840 0.021 0.000 0.799 28 L CB -0.245 41.834 42.059 0.034 0.000 0.925 28 L HN -0.125 nan 8.230 nan 0.000 0.446 29 R N 0.677 121.187 120.500 0.017 0.000 2.570 29 R HA 0.185 4.533 4.340 0.013 0.000 0.277 29 R C 1.032 177.337 176.300 0.009 0.000 1.039 29 R CA 0.987 57.095 56.100 0.013 0.000 1.065 29 R CB 0.301 30.610 30.300 0.014 0.000 0.964 29 R HN 0.268 nan 8.270 nan 0.000 0.428 30 G N 2.299 111.103 108.800 0.007 0.000 2.176 30 G HA2 -0.271 3.697 3.960 0.013 0.000 0.253 30 G HA3 -0.271 3.697 3.960 0.013 0.000 0.253 30 G C -0.358 174.543 174.900 0.002 0.000 0.979 30 G CA 0.513 45.615 45.100 0.004 0.000 0.641 30 G HN 0.534 nan 8.290 nan 0.000 0.530 31 K N -0.295 120.107 120.400 0.003 0.000 2.375 31 K HA 0.692 5.020 4.320 0.013 0.000 0.249 31 K C 0.268 176.867 176.600 -0.002 0.000 0.942 31 K CA -0.646 55.642 56.287 0.001 0.000 0.806 31 K CB 2.498 35.001 32.500 0.005 0.000 1.227 31 K HN 0.127 nan 8.250 nan 0.000 0.430 32 V N 2.854 122.764 119.914 -0.007 0.000 2.637 32 V HA 0.176 4.304 4.120 0.013 0.000 0.296 32 V C -0.318 175.769 176.094 -0.012 0.000 1.046 32 V CA -0.481 61.812 62.300 -0.012 0.000 1.066 32 V CB 1.051 32.863 31.823 -0.018 0.000 0.968 32 V HN 0.404 nan 8.190 nan 0.000 0.483 33 V N 5.583 125.489 119.914 -0.014 0.000 2.417 33 V HA 0.435 4.563 4.120 0.013 0.000 0.291 33 V C -0.193 175.885 176.094 -0.027 0.000 1.024 33 V CA -0.593 61.700 62.300 -0.011 0.000 0.861 33 V CB 1.837 33.663 31.823 0.005 0.000 0.985 33 V HN 0.583 nan 8.190 nan 0.000 0.436 34 V N 5.582 125.472 119.914 -0.040 0.000 2.357 34 V HA 0.448 4.576 4.120 0.013 0.000 0.284 34 V C -0.212 175.843 176.094 -0.065 0.000 1.018 34 V CA -0.535 61.729 62.300 -0.061 0.000 0.841 34 V CB 1.779 33.549 31.823 -0.088 0.000 0.991 34 V HN 0.628 nan 8.190 nan 0.000 0.437 35 V N 3.938 123.828 119.914 -0.039 0.000 2.384 35 V HA 0.429 4.557 4.120 0.013 0.000 0.287 35 V C -0.104 175.990 176.094 -0.000 0.000 1.020 35 V CA -0.666 61.628 62.300 -0.011 0.000 0.850 35 V CB 1.691 33.527 31.823 0.022 0.000 0.987 35 V HN 0.926 nan 8.190 nan 0.000 0.436 36 E N 4.256 124.457 120.200 0.003 0.000 2.046 36 E HA 0.418 4.776 4.350 0.013 0.000 0.279 36 E C -0.892 175.845 176.600 0.228 0.000 0.989 36 E CA -0.275 56.157 56.400 0.054 0.000 0.798 36 E CB 1.325 30.992 29.700 -0.054 0.000 1.086 36 E HN 0.481 nan 8.360 nan 0.000 0.399 37 V N 7.295 127.337 119.914 0.212 0.000 2.385 37 V HA 0.428 4.556 4.120 0.013 0.000 0.269 37 V C -0.170 176.118 176.094 0.323 0.000 1.043 37 V CA -0.345 62.100 62.300 0.241 0.000 0.906 37 V CB -0.714 31.197 31.823 0.148 0.000 0.995 37 V HN 0.584 nan 8.190 nan 0.000 0.467 38 F N 2.645 122.657 119.950 0.104 0.000 2.643 38 F HA 0.813 5.347 4.527 0.011 0.000 0.314 38 F C -0.546 175.321 175.800 0.112 0.000 1.096 38 F CA -0.984 57.076 58.000 0.100 0.000 0.953 38 F CB 1.748 40.797 39.000 0.081 0.000 1.345 38 F HN 0.331 nan 8.300 nan 0.000 0.468 42 C N 0.971 120.268 119.300 -0.005 0.000 2.307 42 C HA 0.504 4.972 4.460 0.013 0.000 0.340 42 C C -0.866 174.162 174.990 0.062 0.000 1.275 42 C CA -1.308 57.731 59.018 0.035 0.000 1.811 42 C CB 1.231 29.006 27.740 0.059 0.000 2.372 42 C HN 0.098 nan 8.230 nan 0.000 0.531 43 P HA 0.030 nan 4.420 nan 0.000 0.216 43 P C 1.597 178.946 177.300 0.082 0.000 1.153 43 P CA 2.023 65.167 63.100 0.074 0.000 0.848 43 P CB 0.001 31.738 31.700 0.061 0.000 0.787 44 G N -0.721 108.121 108.800 0.071 0.000 2.418 44 G HA2 -0.272 3.696 3.960 0.013 0.000 0.217 44 G HA3 -0.272 3.696 3.960 0.013 0.000 0.217 44 G C 1.542 176.502 174.900 0.099 0.000 1.158 44 G CA 0.960 46.100 45.100 0.066 0.000 0.771 44 G HN 0.239 nan 8.290 nan 0.000 0.545 45 C N -0.142 119.220 119.300 0.103 0.000 2.462 45 C HA 0.023 4.490 4.460 0.013 0.000 0.278 45 C C 3.047 178.099 174.990 0.103 0.000 1.253 45 C CA 0.658 59.747 59.018 0.119 0.000 1.713 45 C CB -0.981 26.867 27.740 0.181 0.000 2.049 45 C HN 0.273 nan 8.230 nan 0.000 0.477 46 V N 2.301 122.281 119.914 0.110 0.000 2.307 46 V HA -0.188 3.940 4.120 0.013 0.000 0.245 46 V C 2.207 178.391 176.094 0.150 0.000 1.045 46 V CA 2.080 64.453 62.300 0.122 0.000 1.024 46 V CB -0.712 31.196 31.823 0.142 0.000 0.651 46 V HN 0.536 nan 8.190 nan 0.000 0.449 47 N N -0.836 117.951 118.700 0.144 0.000 2.142 47 N HA -0.143 4.605 4.740 0.013 0.000 0.186 47 N C 1.825 177.439 175.510 0.173 0.000 1.023 47 N CA 1.991 55.131 53.050 0.149 0.000 0.852 47 N CB -0.150 38.415 38.487 0.130 0.000 0.998 47 N HN 0.694 nan 8.380 nan 0.000 0.424 48 H N -1.172 117.925 119.070 0.045 0.000 2.143 48 H HA 0.305 4.869 4.556 0.013 0.000 0.238 48 H C 1.852 177.193 175.328 0.021 0.000 0.914 48 H CA 0.881 56.946 56.048 0.028 0.000 1.154 48 H CB -0.373 29.395 29.762 0.010 0.000 1.359 48 H HN 0.076 nan 8.280 nan 0.000 0.493 49 G N 0.557 109.371 108.800 0.024 0.000 2.421 49 G HA2 -0.211 3.757 3.960 0.013 0.000 0.216 49 G HA3 -0.211 3.757 3.960 0.013 0.000 0.216 49 G C 1.546 176.404 174.900 -0.071 0.000 1.171 49 G CA 1.345 46.419 45.100 -0.044 0.000 0.775 49 G HN 0.310 nan 8.290 nan 0.000 0.543 50 V N 2.112 122.002 119.914 -0.041 0.000 2.295 50 V HA -0.102 4.025 4.120 0.013 0.000 0.246 50 V C 0.294 176.388 176.094 -0.000 0.000 1.049 50 V CA 2.221 64.491 62.300 -0.051 0.000 1.024 50 V CB -1.022 30.751 31.823 -0.083 0.000 0.648 50 V HN 0.305 nan 8.190 nan 0.000 0.447 51 P HA -0.184 nan 4.420 nan 0.000 0.217 51 P C 1.720 178.993 177.300 -0.045 0.000 1.150 51 P CA 1.393 64.494 63.100 0.002 0.000 0.832 51 P CB -0.016 31.687 31.700 0.005 0.000 0.787 52 Q N -0.169 119.544 119.800 -0.144 0.000 2.084 52 Q HA -0.175 4.173 4.340 0.013 0.000 0.202 52 Q C 2.037 177.979 176.000 -0.097 0.000 0.978 52 Q CA 1.915 57.619 55.803 -0.165 0.000 0.844 52 Q CB -0.682 27.878 28.738 -0.297 0.000 0.898 52 Q HN 0.097 nan 8.270 nan 0.000 0.426 53 A N 0.577 123.336 122.820 -0.102 0.000 1.902 53 A HA -0.252 4.076 4.320 0.013 0.000 0.217 53 A C 1.948 179.508 177.584 -0.040 0.000 1.181 53 A CA 1.677 53.614 52.037 -0.166 0.000 0.623 53 A CB -0.570 18.243 19.000 -0.311 0.000 0.818 53 A HN 0.566 nan 8.150 nan 0.000 0.443 54 Q N -0.585 119.300 119.800 0.142 0.000 2.124 54 Q HA -0.193 4.155 4.340 0.013 0.000 0.202 54 Q C 2.168 178.262 176.000 0.158 0.000 0.977 54 Q CA 1.612 57.561 55.803 0.243 0.000 0.850 54 Q CB -0.244 28.605 28.738 0.184 0.000 0.901 54 Q HN 0.736 nan 8.270 nan 0.000 0.429 55 K N 1.165 121.606 120.400 0.069 0.000 2.057 55 K HA -0.149 4.179 4.320 0.013 0.000 0.207 55 K C 1.983 178.602 176.600 0.033 0.000 1.049 55 K CA 1.032 57.342 56.287 0.039 0.000 0.931 55 K CB -0.051 32.452 32.500 0.006 0.000 0.714 55 K HN 0.143 nan 8.250 nan 0.000 0.440 56 I N 0.243 120.823 120.570 0.017 0.000 2.179 56 I HA -0.283 3.895 4.170 0.013 0.000 0.242 56 I C 2.504 178.646 176.117 0.042 0.000 1.088 56 I CA 1.574 62.877 61.300 0.004 0.000 1.357 56 I CB -0.421 37.556 38.000 -0.037 0.000 1.051 56 I HN 0.343 nan 8.210 nan 0.000 0.409 57 H N 1.450 120.509 119.070 -0.019 0.000 2.353 57 H HA -0.012 4.552 4.556 0.014 0.000 0.300 57 H C 1.385 176.735 175.328 0.037 0.000 1.090 57 H CA 1.199 57.262 56.048 0.024 0.000 1.327 57 H CB 0.106 29.940 29.762 0.121 0.000 1.383 57 H HN 0.127 nan 8.280 nan 0.000 0.508 61 D N 3.579 123.953 120.400 -0.042 0.000 2.399 61 D HA 0.095 4.743 4.640 0.013 0.000 0.241 61 D C 0.928 177.214 176.300 -0.022 0.000 1.133 61 D CA 0.367 54.342 54.000 -0.042 0.000 0.890 61 D CB 1.111 41.894 40.800 -0.028 0.000 1.201 61 D HN 0.523 nan 8.370 nan 0.000 0.432 62 E N 0.314 120.506 120.200 -0.013 0.000 2.478 62 E HA -0.102 4.256 4.350 0.013 0.000 0.198 62 E C 1.593 178.199 176.600 0.011 0.000 1.046 62 E CA 0.389 56.797 56.400 0.014 0.000 0.870 62 E CB 0.074 29.799 29.700 0.041 0.000 0.818 62 E HN 0.493 nan 8.360 nan 0.000 0.527 63 S N 0.141 115.843 115.700 0.002 0.000 2.474 63 S HA -0.102 4.376 4.470 0.013 0.000 0.235 63 S C 1.726 176.326 174.600 -0.000 0.000 0.997 63 S CA 0.622 58.823 58.200 0.002 0.000 0.949 63 S CB 0.139 63.339 63.200 -0.001 0.000 0.766 63 S HN 0.154 nan 8.310 nan 0.000 0.517 64 Q N 0.039 119.837 119.800 -0.003 0.000 2.581 64 Q HA 0.392 4.740 4.340 0.013 0.000 0.222 64 Q C -0.082 175.915 176.000 -0.006 0.000 0.904 64 Q CA 0.558 56.357 55.803 -0.006 0.000 0.923 64 Q CB 0.613 29.346 28.738 -0.010 0.000 1.117 64 Q HN 0.425 nan 8.270 nan 0.000 0.618 65 V N 2.119 122.030 119.914 -0.005 0.000 2.487 65 V HA 0.303 4.430 4.120 0.013 0.000 0.298 65 V C -0.752 175.347 176.094 0.008 0.000 1.028 65 V CA -0.727 61.570 62.300 -0.005 0.000 0.860 65 V CB 1.869 33.684 31.823 -0.014 0.000 0.991 65 V HN 0.112 nan 8.190 nan 0.000 0.427 66 Q N 3.499 123.304 119.800 0.007 0.000 2.290 66 Q HA 0.582 4.930 4.340 0.013 0.000 0.259 66 Q C -1.107 174.887 176.000 -0.011 0.000 0.941 66 Q CA -0.227 55.587 55.803 0.018 0.000 0.912 66 Q CB 1.816 30.565 28.738 0.018 0.000 1.244 66 Q HN 0.588 nan 8.270 nan 0.000 0.441 67 V N 6.077 125.976 119.914 -0.025 0.000 2.439 67 V HA 0.506 4.634 4.120 0.013 0.000 0.282 67 V C -0.052 175.955 176.094 -0.145 0.000 1.039 67 V CA -0.480 61.717 62.300 -0.172 0.000 0.913 67 V CB 1.073 32.676 31.823 -0.367 0.000 0.983 67 V HN 0.735 nan 8.190 nan 0.000 0.460 68 I N 3.220 123.720 120.570 -0.116 0.000 2.498 68 I HA 0.620 4.798 4.170 0.013 0.000 0.290 68 I C 0.628 176.789 176.117 0.073 0.000 1.032 68 I CA -0.373 60.973 61.300 0.076 0.000 1.073 68 I CB 2.097 40.205 38.000 0.180 0.000 1.251 68 I HN 0.705 nan 8.210 nan 0.000 0.426 69 G N 5.606 114.604 108.800 0.330 0.000 2.332 69 G HA2 0.604 4.572 3.960 0.013 0.000 0.310 69 G HA3 0.604 4.572 3.960 0.013 0.000 0.310 69 G C -1.350 173.778 174.900 0.381 0.000 1.123 69 G CA -0.315 45.067 45.100 0.470 0.000 0.873 69 G HN 0.433 nan 8.290 nan 0.000 0.460 70 L N 2.494 123.951 121.223 0.391 0.000 2.372 70 L HA 0.389 4.737 4.340 0.013 0.000 0.274 70 L C -0.238 176.651 176.870 0.030 0.000 0.988 70 L CA -0.783 54.152 54.840 0.159 0.000 0.833 70 L CB 1.422 43.520 42.059 0.065 0.000 1.236 70 L HN 0.686 nan 8.230 nan 0.000 0.410 71 H N 3.861 122.745 119.070 -0.310 0.000 2.761 71 H HA 0.374 4.937 4.556 0.012 0.000 0.284 71 H C -0.894 174.219 175.328 -0.358 0.000 1.105 71 H CA -0.361 55.273 56.048 -0.691 0.000 1.352 71 H CB 0.775 30.185 29.762 -0.587 0.000 1.423 71 H HN 0.644 nan 8.280 nan 0.000 0.464 72 S N 5.543 121.008 115.700 -0.391 0.000 2.528 72 S HA 0.170 4.648 4.470 0.013 0.000 0.303 72 S C -0.186 174.241 174.600 -0.289 0.000 1.123 72 S CA -0.712 57.341 58.200 -0.246 0.000 1.138 72 S CB 0.903 64.068 63.200 -0.059 0.000 0.984 72 S HN 0.360 nan 8.310 nan 0.000 0.474 73 V N 5.324 124.981 119.914 -0.429 0.000 2.406 73 V HA 0.303 4.431 4.120 0.013 0.000 0.272 73 V C 0.291 176.174 176.094 -0.351 0.000 1.043 73 V CA -0.341 61.641 62.300 -0.530 0.000 0.915 73 V CB 0.068 31.513 31.823 -0.630 0.000 0.988 73 V HN 0.938 nan 8.190 nan 0.000 0.466 74 F N 1.925 121.642 119.950 -0.387 0.000 2.706 74 F HA 0.536 5.071 4.527 0.013 0.000 0.313 74 F C 0.485 176.116 175.800 -0.283 0.000 1.096 74 F CA -0.579 57.278 58.000 -0.238 0.000 1.219 74 F CB 0.280 39.211 39.000 -0.115 0.000 1.051 74 F HN 0.511 nan 8.300 nan 0.000 0.568 75 E N -0.859 118.807 120.200 -0.889 0.000 2.390 75 E HA 0.272 4.630 4.350 0.013 0.000 0.277 75 E C -0.811 175.386 176.600 -0.672 0.000 0.939 75 E CA -0.996 54.975 56.400 -0.716 0.000 0.769 75 E CB 0.692 29.933 29.700 -0.765 0.000 1.251 75 E HN 0.189 nan 8.360 nan 0.000 0.450 76 H N 1.353 120.303 119.070 -0.198 0.000 2.770 76 H HA -0.149 4.414 4.556 0.012 0.000 0.309 76 H C 0.539 175.780 175.328 -0.146 0.000 1.206 76 H CA 1.086 57.053 56.048 -0.134 0.000 1.147 76 H CB -2.118 27.550 29.762 -0.158 0.000 1.422 76 H HN 0.673 nan 8.280 nan 0.000 0.420 77 H N 0.752 119.798 119.070 -0.040 0.000 2.387 77 H HA -0.114 4.449 4.556 0.012 0.000 0.299 77 H C 1.740 177.054 175.328 -0.023 0.000 1.099 77 H CA 1.727 57.741 56.048 -0.058 0.000 1.315 77 H CB 0.234 29.956 29.762 -0.067 0.000 1.380 77 H HN 0.613 nan 8.280 nan 0.000 0.513 78 D N 1.198 121.675 120.400 0.128 0.000 2.218 78 D HA -0.065 4.583 4.640 0.013 0.000 0.204 78 D C 1.310 177.637 176.300 0.046 0.000 0.976 78 D CA 0.248 54.291 54.000 0.072 0.000 0.853 78 D CB -0.619 40.216 40.800 0.059 0.000 0.939 78 D HN 0.053 nan 8.370 nan 0.000 0.481 82 P HA 0.078 nan 4.420 nan 0.000 0.218 82 P C 1.819 179.148 177.300 0.048 0.000 1.149 82 P CA 2.146 65.281 63.100 0.060 0.000 0.817 82 P CB -0.234 31.497 31.700 0.051 0.000 0.785 83 E N 0.068 120.295 120.200 0.045 0.000 2.077 83 E HA -0.149 4.209 4.350 0.013 0.000 0.193 83 E C 2.137 178.766 176.600 0.049 0.000 0.989 83 E CA 1.579 58.005 56.400 0.044 0.000 0.800 83 E CB -1.636 28.087 29.700 0.038 0.000 0.746 83 E HN 0.262 nan 8.360 nan 0.000 0.452 84 A N 0.333 123.181 122.820 0.047 0.000 1.933 84 A HA 0.042 4.370 4.320 0.013 0.000 0.218 84 A C 2.415 180.036 177.584 0.060 0.000 1.175 84 A CA 1.430 53.500 52.037 0.055 0.000 0.628 84 A CB -0.407 18.619 19.000 0.044 0.000 0.814 84 A HN 0.501 nan 8.150 nan 0.000 0.444 85 L N -0.870 120.362 121.223 0.015 0.000 2.083 85 L HA -0.195 4.152 4.340 0.013 0.000 0.209 85 L C 2.403 179.318 176.870 0.076 0.000 1.083 85 L CA 2.017 56.834 54.840 -0.039 0.000 0.752 85 L CB -0.375 41.592 42.059 -0.153 0.000 0.899 85 L HN 0.401 nan 8.230 nan 0.000 0.433 86 K N -0.980 119.461 120.400 0.067 0.000 2.097 86 K HA -0.149 4.179 4.320 0.013 0.000 0.206 86 K C 1.889 178.539 176.600 0.083 0.000 1.049 86 K CA 1.317 57.647 56.287 0.071 0.000 0.933 86 K CB -0.036 32.498 32.500 0.057 0.000 0.717 86 K HN 0.198 nan 8.250 nan 0.000 0.442 87 V N 0.719 120.692 119.914 0.097 0.000 2.358 87 V HA -0.224 3.904 4.120 0.013 0.000 0.246 87 V C 1.872 178.061 176.094 0.159 0.000 1.047 87 V CA 1.589 63.952 62.300 0.106 0.000 1.035 87 V CB -0.495 31.388 31.823 0.099 0.000 0.658 87 V HN 0.249 nan 8.190 nan 0.000 0.452 88 F N 0.581 120.557 119.950 0.043 0.000 2.134 88 F HA -0.184 4.350 4.527 0.011 0.000 0.299 88 F C 2.105 177.956 175.800 0.086 0.000 1.097 88 F CA 1.689 59.727 58.000 0.064 0.000 1.264 88 F CB -0.200 38.759 39.000 -0.068 0.000 1.001 88 F HN 0.043 nan 8.300 nan 0.000 0.479 89 I N 0.290 120.926 120.570 0.111 0.000 2.226 89 I HA -0.300 3.877 4.170 0.013 0.000 0.245 89 I C 2.173 178.251 176.117 -0.064 0.000 1.100 89 I CA 1.910 63.195 61.300 -0.025 0.000 1.374 89 I CB -0.520 37.490 38.000 0.017 0.000 1.057 89 I HN 0.195 nan 8.210 nan 0.000 0.413 90 D N 0.685 121.076 120.400 -0.015 0.000 2.097 90 D HA -0.208 4.440 4.640 0.013 0.000 0.197 90 D C 2.107 178.379 176.300 -0.048 0.000 0.984 90 D CA 1.358 55.343 54.000 -0.024 0.000 0.826 90 D CB 0.034 40.835 40.800 0.001 0.000 0.973 90 D HN 0.162 nan 8.370 nan 0.000 0.460 91 E N -0.693 119.489 120.200 -0.031 0.000 2.110 91 E HA -0.154 4.204 4.350 0.013 0.000 0.193 91 E C 1.762 178.209 176.600 -0.255 0.000 0.988 91 E CA 0.737 57.075 56.400 -0.104 0.000 0.804 91 E CB -0.313 29.370 29.700 -0.027 0.000 0.745 91 E HN 0.446 nan 8.360 nan 0.000 0.458 92 F N -0.159 119.579 119.950 -0.354 0.000 2.765 92 F HA 0.244 4.778 4.527 0.012 0.000 0.302 92 F C 1.474 177.122 175.800 -0.254 0.000 1.111 92 F CA 0.487 58.270 58.000 -0.362 0.000 1.359 92 F CB 0.216 38.837 39.000 -0.632 0.000 1.097 92 F HN 0.023 nan 8.300 nan 0.000 0.577 93 G N 1.676 110.424 108.800 -0.088 0.000 2.273 93 G HA2 -0.333 3.635 3.960 0.013 0.000 0.280 93 G HA3 -0.333 3.635 3.960 0.013 0.000 0.280 93 G C 0.192 175.025 174.900 -0.111 0.000 1.047 93 G CA -0.137 44.913 45.100 -0.083 0.000 0.869 93 G HN 0.345 nan 8.290 nan 0.000 0.502 94 I N -0.485 119.968 120.570 -0.194 0.000 2.452 94 I HA 0.196 4.374 4.170 0.013 0.000 0.287 94 I C 1.404 177.292 176.117 -0.381 0.000 1.079 94 I CA 0.283 61.348 61.300 -0.391 0.000 1.387 94 I CB 1.107 38.751 38.000 -0.594 0.000 1.404 94 I HN 0.100 nan 8.210 nan 0.000 0.522 95 K N 5.835 126.021 120.400 -0.357 0.000 2.355 95 K HA 0.171 4.499 4.320 0.013 0.000 0.198 95 K C 0.078 176.498 176.600 -0.300 0.000 1.039 95 K CA -0.121 56.046 56.287 -0.201 0.000 1.075 95 K CB 0.324 32.850 32.500 0.043 0.000 0.870 95 K HN 0.523 nan 8.250 nan 0.000 0.540 96 F N 1.238 120.913 119.950 -0.457 0.000 2.380 96 F HA 0.420 4.955 4.527 0.014 0.000 0.325 96 F C -2.451 173.255 175.800 -0.156 0.000 1.136 96 F CA -3.311 54.410 58.000 -0.464 0.000 1.171 96 F CB -0.346 38.330 39.000 -0.540 0.000 1.230 96 F HN -0.256 nan 8.300 nan 0.000 0.554 97 P HA 0.184 nan 4.420 nan 0.000 0.271 97 P C -0.935 176.613 177.300 0.413 0.000 1.216 97 P CA -0.232 62.964 63.100 0.160 0.000 0.771 97 P CB 1.319 32.936 31.700 -0.139 0.000 0.864 98 V N 2.813 122.952 119.914 0.374 0.000 2.487 98 V HA 0.709 4.837 4.120 0.013 0.000 0.298 98 V C 0.219 176.427 176.094 0.190 0.000 1.028 98 V CA -0.728 61.756 62.300 0.307 0.000 0.860 98 V CB 1.484 33.438 31.823 0.219 0.000 0.991 98 V HN 0.674 nan 8.190 nan 0.000 0.427 99 A N 4.137 126.909 122.820 -0.080 0.000 2.356 99 A HA 0.898 5.226 4.320 0.013 0.000 0.323 99 A C -0.797 176.664 177.584 -0.205 0.000 1.119 99 A CA -0.644 51.126 52.037 -0.444 0.000 0.790 99 A CB 1.819 20.117 19.000 -1.171 0.000 1.273 99 A HN 0.644 nan 8.150 nan 0.000 0.452 100 V N 2.613 122.405 119.914 -0.203 0.000 2.370 100 V HA 0.197 4.325 4.120 0.013 0.000 0.279 100 V C 0.316 176.321 176.094 -0.148 0.000 1.029 100 V CA -0.508 61.729 62.300 -0.106 0.000 0.870 100 V CB 1.098 32.893 31.823 -0.046 0.000 0.984 100 V HN 1.029 nan 8.190 nan 0.000 0.451 104 R N 0.485 120.960 120.500 -0.043 0.000 2.338 104 R HA 0.613 4.961 4.340 0.013 0.000 0.317 104 R C 0.402 176.669 176.300 -0.056 0.000 0.968 104 R CA -0.488 55.584 56.100 -0.046 0.000 0.849 104 R CB 1.193 31.466 30.300 -0.045 0.000 1.128 104 R HN 0.701 nan 8.270 nan 0.000 0.448 105 E N 1.092 121.262 120.200 -0.050 0.000 2.417 105 E HA 0.294 4.652 4.350 0.013 0.000 0.261 105 E C 1.183 177.749 176.600 -0.057 0.000 1.000 105 E CA 0.256 56.623 56.400 -0.054 0.000 0.919 105 E CB 0.149 29.824 29.700 -0.042 0.000 0.955 105 E HN 0.851 nan 8.360 nan 0.000 0.455 106 G N 1.643 110.401 108.800 -0.070 0.000 2.199 106 G HA2 -0.195 3.773 3.960 0.013 0.000 0.254 106 G HA3 -0.195 3.773 3.960 0.013 0.000 0.254 106 G C 0.325 175.182 174.900 -0.072 0.000 0.982 106 G CA 0.452 45.512 45.100 -0.066 0.000 0.632 106 G HN 0.734 nan 8.290 nan 0.000 0.529 107 Q N -0.667 119.087 119.800 -0.078 0.000 2.365 107 Q HA 0.511 4.859 4.340 0.013 0.000 0.269 107 Q C 1.144 177.098 176.000 -0.076 0.000 1.061 107 Q CA -0.868 54.896 55.803 -0.064 0.000 0.816 107 Q CB 1.368 30.079 28.738 -0.045 0.000 1.325 107 Q HN 0.348 nan 8.270 nan 0.000 0.446 108 R N 0.595 121.075 120.500 -0.032 0.000 2.096 108 R HA 0.029 4.377 4.340 0.013 0.000 0.235 108 R C 0.581 176.991 176.300 0.183 0.000 1.127 108 R CA 0.856 57.003 56.100 0.078 0.000 0.968 108 R CB 0.156 30.559 30.300 0.173 0.000 0.861 108 R HN 0.423 nan 8.270 nan 0.000 0.440 109 I N 3.605 124.226 120.570 0.085 0.000 2.416 109 I HA 0.154 4.332 4.170 0.013 0.000 0.288 109 I C -1.951 174.180 176.117 0.023 0.000 1.051 109 I CA -3.340 57.993 61.300 0.056 0.000 1.375 109 I CB 0.402 38.382 38.000 -0.034 0.000 1.407 109 I HN -0.102 nan 8.210 nan 0.000 0.516 110 P HA 0.163 nan 4.420 nan 0.000 0.276 110 P C 0.765 178.039 177.300 -0.044 0.000 1.261 110 P CA -0.358 62.737 63.100 -0.008 0.000 0.800 110 P CB 1.036 32.730 31.700 -0.009 0.000 1.066 111 S N -0.209 115.457 115.700 -0.056 0.000 2.348 111 S HA -0.048 4.430 4.470 0.013 0.000 0.221 111 S C 0.860 175.391 174.600 -0.115 0.000 1.033 111 S CA 1.421 59.573 58.200 -0.080 0.000 1.010 111 S CB -0.777 62.379 63.200 -0.073 0.000 0.891 111 S HN 0.615 nan 8.310 nan 0.000 0.442 115 K N 0.085 120.355 120.400 -0.217 0.000 2.063 115 K HA -0.089 4.239 4.320 0.013 0.000 0.208 115 K C 0.964 177.366 176.600 -0.331 0.000 1.048 115 K CA 1.741 57.821 56.287 -0.345 0.000 0.928 115 K CB -0.023 32.132 32.500 -0.576 0.000 0.713 115 K HN 0.074 nan 8.250 nan 0.000 0.442 116 Y N 1.088 121.371 120.300 -0.029 0.000 2.457 116 Y HA 0.154 4.712 4.550 0.013 0.000 0.263 116 Y C 0.056 175.934 175.900 -0.037 0.000 1.164 116 Y CA 0.192 58.277 58.100 -0.025 0.000 1.274 116 Y CB -0.107 38.344 38.460 -0.015 0.000 1.097 116 Y HN 0.158 nan 8.280 nan 0.000 0.523 117 R N -0.299 120.224 120.500 0.039 0.000 3.264 117 R HA -0.227 4.121 4.340 0.013 0.000 0.251 117 R C -1.366 174.917 176.300 -0.027 0.000 0.971 117 R CA 0.164 56.255 56.100 -0.016 0.000 0.658 117 R CB -2.805 27.479 30.300 -0.026 0.000 1.095 117 R HN 0.329 nan 8.270 nan 0.000 0.443 118 L N 1.102 122.313 121.223 -0.021 0.000 2.456 118 L HA 0.059 4.407 4.340 0.013 0.000 0.272 118 L C 1.753 178.527 176.870 -0.161 0.000 1.189 118 L CA 0.137 54.951 54.840 -0.043 0.000 0.846 118 L CB 0.478 42.542 42.059 0.008 0.000 1.111 118 L HN 0.319 nan 8.230 nan 0.000 0.475 119 E N 1.831 121.893 120.200 -0.230 0.000 2.268 119 E HA 0.057 4.415 4.350 0.013 0.000 0.195 119 E C 0.937 177.236 176.600 -0.501 0.000 0.995 119 E CA 0.588 56.714 56.400 -0.457 0.000 0.836 119 E CB 0.152 29.385 29.700 -0.780 0.000 0.763 119 E HN 0.913 nan 8.360 nan 0.000 0.491 120 G N 0.238 108.884 108.800 -0.257 0.000 2.356 120 G HA2 0.033 4.001 3.960 0.013 0.000 0.266 120 G HA3 0.033 4.001 3.960 0.013 0.000 0.266 120 G C -0.970 174.133 174.900 0.338 0.000 1.312 120 G CA -0.391 44.671 45.100 -0.064 0.000 0.922 120 G HN 0.092 nan 8.290 nan 0.000 0.480 121 T N -0.230 114.604 114.554 0.467 0.000 2.887 121 T HA 0.831 5.189 4.350 0.013 0.000 0.288 121 T C -2.899 171.941 174.700 0.233 0.000 1.021 121 T CA -1.492 60.813 62.100 0.343 0.000 1.000 121 T CB 2.631 71.672 68.868 0.288 0.000 1.034 121 T HN 0.561 nan 8.240 nan 0.000 0.467 122 P HA 0.487 nan 4.420 nan 0.000 0.277 122 P C -0.788 176.550 177.300 0.064 0.000 1.240 122 P CA -0.433 62.719 63.100 0.087 0.000 0.798 122 P CB 1.009 32.739 31.700 0.049 0.000 0.979 123 S N 0.808 116.588 115.700 0.134 0.000 2.570 123 S HA 0.625 5.103 4.470 0.013 0.000 0.286 123 S C -0.235 174.415 174.600 0.083 0.000 1.099 123 S CA -0.636 57.641 58.200 0.129 0.000 0.913 123 S CB 0.960 64.269 63.200 0.182 0.000 1.085 123 S HN 0.287 nan 8.310 nan 0.000 0.480 124 I N 2.349 122.951 120.570 0.053 0.000 2.474 124 I HA 0.519 4.697 4.170 0.013 0.000 0.294 124 I C -1.023 175.097 176.117 0.004 0.000 1.005 124 I CA -0.663 60.650 61.300 0.021 0.000 1.113 124 I CB 1.604 39.604 38.000 -0.000 0.000 1.289 124 I HN 0.423 nan 8.210 nan 0.000 0.436 125 I N 6.497 127.056 120.570 -0.017 0.000 2.406 125 I HA 0.402 4.580 4.170 0.013 0.000 0.290 125 I C -0.721 175.363 176.117 -0.055 0.000 0.999 125 I CA -0.541 60.726 61.300 -0.056 0.000 1.124 125 I CB 1.779 39.723 38.000 -0.093 0.000 1.289 125 I HN 0.275 nan 8.210 nan 0.000 0.441 126 L N 6.082 127.270 121.223 -0.059 0.000 2.307 126 L HA 0.809 5.157 4.340 0.013 0.000 0.284 126 L C 0.032 176.867 176.870 -0.058 0.000 1.023 126 L CA -0.487 54.321 54.840 -0.052 0.000 0.810 126 L CB 1.667 43.699 42.059 -0.045 0.000 1.231 126 L HN 0.652 nan 8.230 nan 0.000 0.423 127 A N 1.659 124.451 122.820 -0.046 0.000 2.356 127 A HA 0.687 5.015 4.320 0.013 0.000 0.323 127 A C -0.924 176.644 177.584 -0.026 0.000 1.119 127 A CA -0.695 51.318 52.037 -0.039 0.000 0.790 127 A CB 1.298 20.278 19.000 -0.033 0.000 1.273 127 A HN 0.769 nan 8.150 nan 0.000 0.452 128 D N 0.145 120.532 120.400 -0.022 0.000 2.447 128 D HA 0.213 4.861 4.640 0.013 0.000 0.265 128 D C 0.845 177.140 176.300 -0.009 0.000 1.250 128 D CA -0.500 53.490 54.000 -0.016 0.000 1.046 128 D CB 0.364 41.155 40.800 -0.015 0.000 1.095 128 D HN 0.424 nan 8.370 nan 0.000 0.555 129 R N -0.847 119.649 120.500 -0.007 0.000 2.193 129 R HA -0.038 4.310 4.340 0.013 0.000 0.229 129 R C 1.117 177.417 176.300 0.001 0.000 1.110 129 R CA 0.879 56.978 56.100 -0.002 0.000 0.988 129 R CB -0.095 30.203 30.300 -0.003 0.000 0.871 129 R HN 0.449 nan 8.270 nan 0.000 0.458 130 K N -0.387 120.013 120.400 0.001 0.000 2.387 130 K HA 0.150 4.478 4.320 0.013 0.000 0.198 130 K C 0.783 177.388 176.600 0.008 0.000 1.022 130 K CA 0.663 56.953 56.287 0.005 0.000 1.128 130 K CB 1.012 33.514 32.500 0.004 0.000 0.853 130 K HN 0.281 nan 8.250 nan 0.000 0.523 131 G N 3.330 112.133 108.800 0.006 0.000 2.137 131 G HA2 -0.299 3.669 3.960 0.013 0.000 0.237 131 G HA3 -0.299 3.669 3.960 0.013 0.000 0.237 131 G C -0.084 174.818 174.900 0.004 0.000 1.002 131 G CA 0.298 45.404 45.100 0.010 0.000 0.702 131 G HN 0.495 nan 8.290 nan 0.000 0.515 132 R N -0.115 120.382 120.500 -0.005 0.000 2.532 132 R HA 0.719 5.066 4.340 0.013 0.000 0.295 132 R C 0.015 176.295 176.300 -0.034 0.000 0.968 132 R CA -1.191 54.901 56.100 -0.013 0.000 0.916 132 R CB 1.376 31.673 30.300 -0.005 0.000 1.124 132 R HN 0.156 nan 8.270 nan 0.000 0.463 133 I N 3.733 124.268 120.570 -0.057 0.000 2.598 133 I HA 0.020 4.198 4.170 0.013 0.000 0.284 133 I C 1.205 177.283 176.117 -0.066 0.000 1.140 133 I CA 0.001 61.245 61.300 -0.093 0.000 1.420 133 I CB 0.696 38.592 38.000 -0.174 0.000 1.387 133 I HN 0.606 nan 8.210 nan 0.000 0.553 134 R N 3.991 124.456 120.500 -0.060 0.000 2.342 134 R HA 0.280 4.628 4.340 0.013 0.000 0.204 134 R C -0.097 176.178 176.300 -0.041 0.000 0.882 134 R CA 0.191 56.266 56.100 -0.043 0.000 1.041 134 R CB 0.599 30.878 30.300 -0.034 0.000 1.188 134 R HN 0.581 nan 8.270 nan 0.000 0.598 135 Q N 0.568 120.338 119.800 -0.049 0.000 2.340 135 Q HA 0.427 4.775 4.340 0.013 0.000 0.276 135 Q C -1.351 174.621 176.000 -0.046 0.000 1.048 135 Q CA -0.584 55.195 55.803 -0.039 0.000 0.832 135 Q CB 3.486 32.205 28.738 -0.031 0.000 1.373 135 Q HN -0.174 nan 8.270 nan 0.000 0.409 136 V N 2.030 121.928 119.914 -0.028 0.000 2.525 136 V HA 0.426 4.554 4.120 0.013 0.000 0.299 136 V C -0.692 175.417 176.094 0.025 0.000 1.034 136 V CA -0.636 61.656 62.300 -0.013 0.000 0.863 136 V CB 1.964 33.774 31.823 -0.020 0.000 0.999 136 V HN 0.690 nan 8.190 nan 0.000 0.423 137 Q N 3.480 123.307 119.800 0.044 0.000 2.321 137 Q HA 0.578 4.925 4.340 0.013 0.000 0.270 137 Q C -1.578 174.497 176.000 0.125 0.000 1.032 137 Q CA -0.584 55.262 55.803 0.072 0.000 0.784 137 Q CB 2.129 30.888 28.738 0.036 0.000 1.264 137 Q HN 0.658 nan 8.270 nan 0.000 0.448 138 F N 3.684 123.642 119.950 0.013 0.000 2.375 138 F HA 0.697 5.231 4.527 0.013 0.000 0.333 138 F C 0.794 176.614 175.800 0.032 0.000 1.104 138 F CA 1.432 59.446 58.000 0.022 0.000 1.149 138 F CB 0.822 39.828 39.000 0.011 0.000 1.190 138 F HN 0.777 nan 8.300 nan 0.000 0.533 139 G N 4.191 112.425 108.800 -0.943 0.000 2.615 139 G HA2 -0.217 3.751 3.960 0.013 0.000 0.218 139 G HA3 -0.217 3.751 3.960 0.013 0.000 0.218 139 G C -0.827 173.925 174.900 -0.246 0.000 1.339 139 G CA -0.486 44.208 45.100 -0.677 0.000 0.884 139 G HN 0.896 nan 8.290 nan 0.000 0.559 140 Q N -0.525 119.169 119.800 -0.176 0.000 2.313 140 Q HA 0.469 4.817 4.340 0.013 0.000 0.266 140 Q C -0.124 175.856 176.000 -0.034 0.000 0.989 140 Q CA -0.206 55.530 55.803 -0.111 0.000 0.890 140 Q CB 0.828 29.397 28.738 -0.282 0.000 1.200 140 Q HN 0.619 nan 8.270 nan 0.000 0.396 141 V N 3.740 123.714 119.914 0.100 0.000 2.448 141 V HA 0.131 4.259 4.120 0.013 0.000 0.295 141 V C -0.302 175.898 176.094 0.177 0.000 1.025 141 V CA -0.982 61.374 62.300 0.094 0.000 0.859 141 V CB 1.724 33.587 31.823 0.067 0.000 0.988 141 V HN 0.823 nan 8.190 nan 0.000 0.431 142 D N 2.817 123.283 120.400 0.109 0.000 2.423 142 D HA 0.032 4.680 4.640 0.013 0.000 0.238 142 D C 0.889 177.273 176.300 0.140 0.000 1.142 142 D CA 0.126 54.207 54.000 0.135 0.000 0.884 142 D CB 1.102 41.970 40.800 0.113 0.000 1.199 142 D HN 0.576 nan 8.370 nan 0.000 0.438 143 D N 1.959 122.452 120.400 0.155 0.000 2.117 143 D HA -0.174 4.474 4.640 0.013 0.000 0.197 143 D C 1.454 177.834 176.300 0.133 0.000 0.987 143 D CA 0.782 54.853 54.000 0.118 0.000 0.829 143 D CB -0.255 40.614 40.800 0.115 0.000 0.961 143 D HN 0.478 nan 8.370 nan 0.000 0.460 144 F N 1.091 121.055 119.950 0.023 0.000 2.134 144 F HA -0.192 4.342 4.527 0.013 0.000 0.299 144 F C 2.140 177.947 175.800 0.012 0.000 1.097 144 F CA 0.937 58.945 58.000 0.014 0.000 1.264 144 F CB -0.445 38.563 39.000 0.013 0.000 1.001 144 F HN -0.188 nan 8.300 nan 0.000 0.479 145 V N 0.244 120.106 119.914 -0.087 0.000 2.343 145 V HA -0.270 3.858 4.120 0.013 0.000 0.247 145 V C 2.385 178.388 176.094 -0.152 0.000 1.051 145 V CA 1.695 63.891 62.300 -0.172 0.000 1.036 145 V CB -0.861 30.946 31.823 -0.026 0.000 0.654 145 V HN 0.394 nan 8.190 nan 0.000 0.451 146 L N 1.305 122.484 121.223 -0.074 0.000 2.083 146 L HA -0.025 4.323 4.340 0.013 0.000 0.209 146 L C 2.360 179.176 176.870 -0.090 0.000 1.083 146 L CA 2.322 57.124 54.840 -0.062 0.000 0.752 146 L CB -1.316 40.728 42.059 -0.025 0.000 0.899 146 L HN 0.285 nan 8.230 nan 0.000 0.433 147 G N -0.654 108.082 108.800 -0.107 0.000 2.418 147 G HA2 -0.242 3.726 3.960 0.013 0.000 0.217 147 G HA3 -0.242 3.726 3.960 0.013 0.000 0.217 147 G C 1.623 176.424 174.900 -0.166 0.000 1.158 147 G CA 1.045 46.079 45.100 -0.111 0.000 0.771 147 G HN 0.422 nan 8.290 nan 0.000 0.545 148 L N -0.132 120.916 121.223 -0.291 0.000 2.046 148 L HA -0.042 4.306 4.340 0.013 0.000 0.208 148 L C 2.944 179.721 176.870 -0.154 0.000 1.077 148 L CA 0.656 55.333 54.840 -0.271 0.000 0.747 148 L CB -0.414 41.413 42.059 -0.387 0.000 0.896 148 L HN 0.200 nan 8.230 nan 0.000 0.432 149 L N -0.720 120.424 121.223 -0.131 0.000 2.017 149 L HA -0.238 4.110 4.340 0.013 0.000 0.208 149 L C 2.522 179.351 176.870 -0.068 0.000 1.073 149 L CA 1.222 56.011 54.840 -0.085 0.000 0.745 149 L CB -0.504 41.514 42.059 -0.069 0.000 0.894 149 L HN 0.245 nan 8.230 nan 0.000 0.432 150 L N -0.437 120.746 121.223 -0.067 0.000 2.046 150 L HA -0.141 4.207 4.340 0.013 0.000 0.208 150 L C 2.690 179.531 176.870 -0.047 0.000 1.077 150 L CA 1.432 56.241 54.840 -0.052 0.000 0.747 150 L CB -1.173 40.857 42.059 -0.048 0.000 0.896 150 L HN 0.347 nan 8.230 nan 0.000 0.432 151 G N -1.132 107.635 108.800 -0.056 0.000 2.422 151 G HA2 -0.309 3.658 3.960 0.013 0.000 0.218 151 G HA3 -0.309 3.658 3.960 0.013 0.000 0.218 151 G C 1.816 176.692 174.900 -0.040 0.000 1.146 151 G CA 1.042 46.114 45.100 -0.045 0.000 0.769 151 G HN 0.384 nan 8.290 nan 0.000 0.547 152 S N 0.011 115.683 115.700 -0.048 0.000 2.368 152 S HA -0.005 4.473 4.470 0.013 0.000 0.225 152 S C 2.446 177.028 174.600 -0.030 0.000 1.030 152 S CA 1.079 59.256 58.200 -0.039 0.000 0.999 152 S CB -0.263 62.909 63.200 -0.046 0.000 0.844 152 S HN 0.329 nan 8.310 nan 0.000 0.459 153 L N 0.804 122.007 121.223 -0.032 0.000 2.093 153 L HA -0.028 4.320 4.340 0.013 0.000 0.208 153 L C 2.479 179.336 176.870 -0.021 0.000 1.085 153 L CA 0.941 55.766 54.840 -0.026 0.000 0.755 153 L CB -0.507 41.535 42.059 -0.028 0.000 0.904 153 L HN 0.328 nan 8.230 nan 0.000 0.435 154 L N -0.408 120.801 121.223 -0.022 0.000 2.131 154 L HA -0.178 4.170 4.340 0.013 0.000 0.210 154 L C 2.467 179.328 176.870 -0.014 0.000 1.092 154 L CA 1.575 56.404 54.840 -0.018 0.000 0.759 154 L CB -0.310 41.738 42.059 -0.018 0.000 0.903 154 L HN 0.391 nan 8.230 nan 0.000 0.435 155 S N -2.381 113.310 115.700 -0.015 0.000 2.540 155 S HA 0.088 4.566 4.470 0.013 0.000 0.218 155 S C 0.574 175.168 174.600 -0.011 0.000 0.977 155 S CA -0.523 57.670 58.200 -0.012 0.000 0.918 155 S CB -0.073 63.120 63.200 -0.012 0.000 0.806 155 S HN 0.261 nan 8.310 nan 0.000 0.496 156 E N 3.356 123.549 120.200 -0.012 0.000 2.376 156 E HA 0.171 4.529 4.350 0.013 0.000 0.266 156 E C 0.819 177.414 176.600 -0.008 0.000 1.009 156 E CA 0.327 56.721 56.400 -0.010 0.000 0.902 156 E CB 0.614 30.308 29.700 -0.011 0.000 0.972 156 E HN 0.596 nan 8.360 nan 0.000 0.439 157 T N 0.000 114.550 114.554 -0.006 0.000 3.816 157 T HA 0.000 4.358 4.350 0.013 0.000 0.228 157 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 157 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 157 T HN 0.000 nan 8.240 nan 0.000 0.658