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 1nki_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTGLNHLTL AVADLPASIA FYRDLLGFRL EARWDQGAYL ELGSLWLCLS DATA SEQUENCE REPQYGGPAA DYTHYAFGIA AADFARFAAQ LRAHGVREWK QNRSEGDSFY DATA SEQUENCE FLDPDGHRLE AHVGDLRSRL AACRQAPYAG MRFA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.656 122.880 121.223 0.002 0.000 2.436 2 L HA 0.260 4.603 4.340 0.004 0.000 0.265 2 L C 1.511 178.385 176.870 0.006 0.000 1.168 2 L CA 0.369 55.210 54.840 0.002 0.000 0.815 2 L CB 0.802 42.858 42.059 -0.005 0.000 1.109 2 L HN 0.380 nan 8.230 nan 0.000 0.462 3 T N -2.588 111.972 114.554 0.009 0.000 2.985 3 T HA 0.504 4.856 4.350 0.004 0.000 0.254 3 T C 0.579 175.289 174.700 0.016 0.000 1.021 3 T CA 0.190 62.299 62.100 0.014 0.000 0.957 3 T CB 0.753 69.633 68.868 0.020 0.000 1.047 3 T HN 0.932 nan 8.240 nan 0.000 0.511 4 G N 1.007 109.814 108.800 0.012 0.000 2.320 4 G HA2 0.318 4.280 3.960 0.004 0.000 0.274 4 G HA3 0.318 4.280 3.960 0.004 0.000 0.274 4 G C -2.046 172.857 174.900 0.006 0.000 1.324 4 G CA -0.688 44.420 45.100 0.014 0.000 0.957 4 G HN 0.445 nan 8.290 nan 0.000 0.481 5 L N 1.527 122.758 121.223 0.012 0.000 2.331 5 L HA 0.507 4.849 4.340 0.004 0.000 0.278 5 L C 1.444 178.328 176.870 0.024 0.000 1.106 5 L CA -0.239 54.597 54.840 -0.006 0.000 0.824 5 L CB 1.115 43.176 42.059 0.004 0.000 1.142 5 L HN 0.719 nan 8.230 nan 0.000 0.443 6 N N 2.399 121.091 118.700 -0.013 0.000 2.428 6 N HA 0.019 4.762 4.740 0.004 0.000 0.181 6 N C -0.516 175.081 175.510 0.144 0.000 1.028 6 N CA 0.531 53.632 53.050 0.085 0.000 0.877 6 N CB 0.379 38.909 38.487 0.072 0.000 1.064 6 N HN 0.808 nan 8.380 nan 0.000 0.434 7 H N -1.314 117.661 119.070 -0.157 0.000 3.037 7 H HA 0.318 4.877 4.556 0.004 0.000 0.336 7 H C -1.831 173.315 175.328 -0.304 0.000 1.323 7 H CA -0.835 55.010 56.048 -0.339 0.000 1.159 7 H CB 0.872 29.992 29.762 -1.068 0.000 1.882 7 H HN -0.017 nan 8.280 nan 0.000 0.535 8 L N 1.567 122.689 121.223 -0.169 0.000 2.313 8 L HA 0.509 4.852 4.340 0.004 0.000 0.283 8 L C -0.768 175.960 176.870 -0.236 0.000 1.013 8 L CA 0.126 54.823 54.840 -0.238 0.000 0.816 8 L CB 1.841 43.771 42.059 -0.216 0.000 1.236 8 L HN 0.788 nan 8.230 nan 0.000 0.419 9 T N 6.453 120.862 114.554 -0.241 0.000 2.792 9 T HA 0.606 4.959 4.350 0.004 0.000 0.280 9 T C -0.478 174.052 174.700 -0.283 0.000 0.990 9 T CA -0.302 61.676 62.100 -0.203 0.000 0.960 9 T CB 0.876 69.688 68.868 -0.093 0.000 0.939 9 T HN 0.442 nan 8.240 nan 0.000 0.439 10 L N 2.527 123.562 121.223 -0.314 0.000 2.322 10 L HA 0.710 5.053 4.340 0.004 0.000 0.281 10 L C 0.568 177.301 176.870 -0.229 0.000 1.014 10 L CA -1.297 53.315 54.840 -0.379 0.000 0.815 10 L CB 1.483 43.220 42.059 -0.536 0.000 1.247 10 L HN 0.671 nan 8.230 nan 0.000 0.421 11 A N 3.295 125.976 122.820 -0.231 0.000 2.440 11 A HA 0.541 4.864 4.320 0.004 0.000 0.251 11 A C -0.184 177.307 177.584 -0.154 0.000 1.089 11 A CA -0.268 51.552 52.037 -0.361 0.000 0.779 11 A CB 0.430 18.888 19.000 -0.904 0.000 1.022 11 A HN 0.612 nan 8.150 nan 0.000 0.492 12 V N -0.434 119.434 119.914 -0.076 0.000 2.760 12 V HA 0.755 4.877 4.120 0.004 0.000 0.309 12 V C 0.508 176.656 176.094 0.090 0.000 1.077 12 V CA -0.078 62.279 62.300 0.094 0.000 0.910 12 V CB 1.039 32.895 31.823 0.055 0.000 1.008 12 V HN 1.346 nan 8.190 nan 0.000 0.424 13 A N 2.436 125.352 122.820 0.160 0.000 1.975 13 A HA 0.167 4.490 4.320 0.004 0.000 0.215 13 A C 0.964 178.569 177.584 0.035 0.000 1.170 13 A CA 1.485 53.581 52.037 0.098 0.000 0.656 13 A CB -0.219 18.834 19.000 0.088 0.000 0.821 13 A HN 0.967 nan 8.150 nan 0.000 0.449 14 D N -0.347 120.070 120.400 0.029 0.000 2.408 14 D HA 0.303 4.946 4.640 0.004 0.000 0.261 14 D C 0.635 176.938 176.300 0.006 0.000 1.190 14 D CA -0.501 53.505 54.000 0.010 0.000 0.910 14 D CB 0.856 41.663 40.800 0.012 0.000 1.097 14 D HN 0.013 nan 8.370 nan 0.000 0.522 15 L N 5.728 126.936 121.223 -0.024 0.000 2.017 15 L HA 0.073 4.415 4.340 0.004 0.000 0.208 15 L C -1.043 175.816 176.870 -0.018 0.000 1.073 15 L CA 1.963 56.773 54.840 -0.050 0.000 0.745 15 L CB -0.999 40.987 42.059 -0.121 0.000 0.894 15 L HN 0.272 nan 8.230 nan 0.000 0.432 16 P HA -0.167 nan 4.420 nan 0.000 0.215 16 P C 1.547 178.873 177.300 0.044 0.000 1.153 16 P CA 2.096 65.204 63.100 0.013 0.000 0.853 16 P CB -0.220 31.485 31.700 0.009 0.000 0.788 17 A N -0.789 122.058 122.820 0.045 0.000 1.902 17 A HA -0.157 4.165 4.320 0.004 0.000 0.217 17 A C 2.350 180.001 177.584 0.111 0.000 1.181 17 A CA 2.146 54.223 52.037 0.067 0.000 0.623 17 A CB -1.477 17.548 19.000 0.042 0.000 0.818 17 A HN 0.128 nan 8.150 nan 0.000 0.443 18 S N -0.221 115.545 115.700 0.109 0.000 2.368 18 S HA -0.053 4.419 4.470 0.004 0.000 0.224 18 S C 1.803 176.578 174.600 0.291 0.000 1.029 18 S CA 1.255 59.580 58.200 0.208 0.000 0.988 18 S CB -0.455 62.857 63.200 0.186 0.000 0.838 18 S HN 0.531 nan 8.310 nan 0.000 0.462 19 I N 1.845 122.511 120.570 0.161 0.000 2.163 19 I HA -0.253 3.920 4.170 0.004 0.000 0.243 19 I C 2.727 178.944 176.117 0.167 0.000 1.085 19 I CA 1.217 62.604 61.300 0.145 0.000 1.347 19 I CB -0.510 37.527 38.000 0.062 0.000 1.044 19 I HN 0.273 nan 8.210 nan 0.000 0.408 20 A N 0.521 123.425 122.820 0.139 0.000 1.902 20 A HA -0.266 4.056 4.320 0.004 0.000 0.217 20 A C 2.238 179.900 177.584 0.131 0.000 1.181 20 A CA 1.526 53.633 52.037 0.116 0.000 0.623 20 A CB -0.995 18.063 19.000 0.096 0.000 0.818 20 A HN 0.452 nan 8.150 nan 0.000 0.443 21 F N -0.718 119.231 119.950 -0.002 0.000 2.046 21 F HA -0.217 4.312 4.527 0.004 0.000 0.297 21 F C 2.203 177.931 175.800 -0.121 0.000 1.123 21 F CA 2.102 60.046 58.000 -0.093 0.000 1.199 21 F CB -0.478 38.429 39.000 -0.156 0.000 0.972 21 F HN 0.301 nan 8.300 nan 0.000 0.474 22 Y N -0.059 120.367 120.300 0.210 0.000 2.200 22 Y HA -0.160 4.392 4.550 0.003 0.000 0.290 22 Y C 2.773 178.727 175.900 0.090 0.000 1.137 22 Y CA 1.820 59.935 58.100 0.025 0.000 1.163 22 Y CB -0.581 37.731 38.460 -0.247 0.000 0.988 22 Y HN 0.015 nan 8.280 nan 0.000 0.518 23 R N 0.310 120.938 120.500 0.215 0.000 2.055 23 R HA -0.141 4.201 4.340 0.004 0.000 0.228 23 R C 1.340 177.694 176.300 0.090 0.000 1.143 23 R CA 2.079 58.286 56.100 0.179 0.000 0.945 23 R CB -0.134 30.247 30.300 0.135 0.000 0.841 23 R HN 0.243 nan 8.270 nan 0.000 0.429 24 D N 0.038 120.451 120.400 0.021 0.000 2.216 24 D HA -0.081 4.561 4.640 0.004 0.000 0.208 24 D C 1.717 177.935 176.300 -0.136 0.000 0.960 24 D CA 0.574 54.551 54.000 -0.038 0.000 0.861 24 D CB 0.052 40.835 40.800 -0.029 0.000 0.985 24 D HN 0.172 nan 8.370 nan 0.000 0.493 25 L N 0.105 121.182 121.223 -0.243 0.000 2.307 25 L HA 0.154 4.496 4.340 0.004 0.000 0.211 25 L C 1.663 178.352 176.870 -0.301 0.000 1.099 25 L CA 0.999 55.587 54.840 -0.419 0.000 0.816 25 L CB 0.125 41.787 42.059 -0.661 0.000 0.952 25 L HN -0.080 nan 8.230 nan 0.000 0.455 26 L N -1.545 119.586 121.223 -0.155 0.000 2.664 26 L HA 0.407 4.750 4.340 0.004 0.000 0.233 26 L C 1.336 178.298 176.870 0.154 0.000 1.113 26 L CA 0.561 55.463 54.840 0.104 0.000 0.896 26 L CB -0.119 42.070 42.059 0.216 0.000 1.163 26 L HN 0.359 nan 8.230 nan 0.000 0.497 27 G N 0.476 109.346 108.800 0.118 0.000 2.136 27 G HA2 -0.295 3.668 3.960 0.004 0.000 0.242 27 G HA3 -0.295 3.668 3.960 0.004 0.000 0.242 27 G C 0.089 175.032 174.900 0.071 0.000 0.989 27 G CA -0.337 44.801 45.100 0.064 0.000 0.682 27 G HN 0.126 nan 8.290 nan 0.000 0.522 28 F N 0.389 120.352 119.950 0.022 0.000 2.506 28 F HA 0.432 4.962 4.527 0.004 0.000 0.351 28 F C 1.308 177.138 175.800 0.050 0.000 1.136 28 F CA 0.000 58.027 58.000 0.044 0.000 1.298 28 F CB 0.580 39.636 39.000 0.092 0.000 1.145 28 F HN 0.165 nan 8.300 nan 0.000 0.593 29 R N 2.993 123.612 120.500 0.199 0.000 2.254 29 R HA 0.414 4.756 4.340 0.004 0.000 0.318 29 R C -1.130 175.277 176.300 0.179 0.000 1.031 29 R CA -0.960 55.226 56.100 0.143 0.000 0.905 29 R CB 0.554 30.901 30.300 0.078 0.000 1.050 29 R HN 0.612 nan 8.270 nan 0.000 0.456 30 L N 4.831 126.144 121.223 0.150 0.000 2.385 30 L HA 0.117 4.460 4.340 0.004 0.000 0.281 30 L C 0.469 177.414 176.870 0.125 0.000 1.106 30 L CA 0.726 55.652 54.840 0.143 0.000 0.856 30 L CB 0.926 43.052 42.059 0.112 0.000 1.186 30 L HN 0.775 nan 8.230 nan 0.000 0.453 31 E N 4.269 124.560 120.200 0.152 0.000 2.251 31 E HA 0.344 4.696 4.350 0.004 0.000 0.194 31 E C -0.033 176.657 176.600 0.150 0.000 0.964 31 E CA 0.706 57.181 56.400 0.125 0.000 0.868 31 E CB 0.559 30.319 29.700 0.099 0.000 0.828 31 E HN 0.677 nan 8.360 nan 0.000 0.481 32 A N 0.707 123.653 122.820 0.209 0.000 2.604 32 A HA 0.680 5.002 4.320 0.004 0.000 0.295 32 A C -1.091 176.616 177.584 0.205 0.000 1.067 32 A CA -0.659 51.502 52.037 0.206 0.000 0.683 32 A CB 1.890 21.042 19.000 0.254 0.000 1.281 32 A HN 0.030 nan 8.150 nan 0.000 0.407 33 R N 0.399 121.020 120.500 0.201 0.000 2.698 33 R HA 0.699 5.041 4.340 0.004 0.000 0.275 33 R C -1.639 174.826 176.300 0.276 0.000 1.001 33 R CA -0.479 55.701 56.100 0.133 0.000 0.896 33 R CB 1.550 31.873 30.300 0.040 0.000 1.218 33 R HN 1.209 nan 8.270 nan 0.000 0.462 34 W N 2.287 123.530 121.300 -0.095 0.000 3.003 34 W HA 0.463 5.125 4.660 0.002 0.000 0.362 34 W C -0.343 176.142 176.519 -0.057 0.000 1.213 34 W CA -0.702 56.599 57.345 -0.073 0.000 1.157 34 W CB 0.270 29.675 29.460 -0.092 0.000 1.493 34 W HN 0.395 nan 8.180 nan 0.000 0.589 35 D N -0.070 120.391 120.400 0.102 0.000 2.221 35 D HA -0.140 4.502 4.640 0.004 0.000 0.204 35 D C 1.453 177.639 176.300 -0.190 0.000 0.982 35 D CA 1.465 55.449 54.000 -0.026 0.000 0.857 35 D CB 0.066 40.904 40.800 0.063 0.000 0.934 35 D HN 0.273 nan 8.370 nan 0.000 0.475 36 Q N -0.624 118.939 119.800 -0.395 0.000 2.159 36 Q HA 0.456 4.798 4.340 0.004 0.000 0.217 36 Q C 0.591 176.059 176.000 -0.886 0.000 0.818 36 Q CA -0.165 55.394 55.803 -0.406 0.000 1.008 36 Q CB 1.669 30.398 28.738 -0.016 0.000 1.148 36 Q HN 0.174 nan 8.270 nan 0.000 0.491 37 G N -0.554 107.231 108.800 -1.692 0.000 2.340 37 G HA2 0.684 4.646 3.960 0.004 0.000 0.299 37 G HA3 0.684 4.646 3.960 0.004 0.000 0.299 37 G C -1.865 172.015 174.900 -1.700 0.000 1.291 37 G CA -0.015 44.056 45.100 -1.715 0.000 0.841 37 G HN 0.157 nan 8.290 nan 0.000 0.500 38 A N -1.106 121.077 122.820 -1.063 0.000 2.594 38 A HA 0.814 5.137 4.320 0.004 0.000 0.295 38 A C -1.957 175.607 177.584 -0.032 0.000 1.071 38 A CA -0.642 51.147 52.037 -0.413 0.000 0.685 38 A CB 1.029 19.912 19.000 -0.195 0.000 1.285 38 A HN 0.989 nan 8.150 nan 0.000 0.405 39 Y N 0.646 121.130 120.300 0.306 0.000 2.341 39 Y HA 0.626 5.179 4.550 0.005 0.000 0.338 39 Y C -0.452 175.584 175.900 0.227 0.000 0.965 39 Y CA -0.813 57.493 58.100 0.342 0.000 1.108 39 Y CB 1.791 40.474 38.460 0.373 0.000 1.180 39 Y HN 0.552 nan 8.280 nan 0.000 0.458 40 L N 2.420 123.895 121.223 0.421 0.000 2.327 40 L HA 0.593 4.936 4.340 0.004 0.000 0.258 40 L C -0.766 176.359 176.870 0.425 0.000 1.024 40 L CA -0.890 54.160 54.840 0.351 0.000 0.825 40 L CB 2.378 44.606 42.059 0.281 0.000 1.386 40 L HN 0.562 nan 8.230 nan 0.000 0.417 41 E N 1.035 121.454 120.200 0.365 0.000 2.292 41 E HA 0.656 5.009 4.350 0.004 0.000 0.272 41 E C -1.980 174.646 176.600 0.043 0.000 0.881 41 E CA -0.739 55.802 56.400 0.234 0.000 0.754 41 E CB 2.480 32.236 29.700 0.094 0.000 1.201 41 E HN 0.491 nan 8.360 nan 0.000 0.425 42 L N 5.037 126.167 121.223 -0.156 0.000 2.457 42 L HA 0.606 4.948 4.340 0.004 0.000 0.266 42 L C 0.258 177.006 176.870 -0.203 0.000 0.979 42 L CA 0.808 55.366 54.840 -0.471 0.000 0.857 42 L CB 1.172 42.444 42.059 -1.311 0.000 1.213 42 L HN 0.811 nan 8.230 nan 0.000 0.418 43 G N 3.451 112.175 108.800 -0.127 0.000 2.583 43 G HA2 -0.354 3.608 3.960 0.004 0.000 0.292 43 G HA3 -0.354 3.608 3.960 0.004 0.000 0.292 43 G C 0.696 175.591 174.900 -0.009 0.000 1.203 43 G CA 0.369 45.437 45.100 -0.054 0.000 0.987 43 G HN 0.717 nan 8.290 nan 0.000 0.554 44 S N 0.059 115.773 115.700 0.025 0.000 2.558 44 S HA 0.265 4.737 4.470 0.004 0.000 0.217 44 S C 0.787 175.456 174.600 0.115 0.000 0.975 44 S CA 0.612 58.846 58.200 0.057 0.000 0.912 44 S CB 0.111 63.346 63.200 0.059 0.000 0.776 44 S HN 0.759 nan 8.310 nan 0.000 0.526 45 L N 2.427 123.724 121.223 0.124 0.000 2.361 45 L HA 0.342 4.684 4.340 0.004 0.000 0.278 45 L C -0.666 176.397 176.870 0.321 0.000 1.113 45 L CA -0.388 54.583 54.840 0.218 0.000 0.849 45 L CB 0.114 42.318 42.059 0.243 0.000 1.155 45 L HN 0.327 nan 8.230 nan 0.000 0.452 46 W N 7.788 129.162 121.300 0.123 0.000 2.316 46 W HA 0.443 5.104 4.660 0.003 0.000 0.308 46 W C -1.632 174.977 176.519 0.150 0.000 1.106 46 W CA -1.404 56.008 57.345 0.111 0.000 1.262 46 W CB 0.917 30.401 29.460 0.040 0.000 1.233 46 W HN 0.496 nan 8.180 nan 0.000 0.447 47 L N 8.500 129.991 121.223 0.447 0.000 2.295 47 L HA 0.492 4.835 4.340 0.004 0.000 0.285 47 L C -0.753 176.206 176.870 0.148 0.000 1.035 47 L CA -0.458 54.462 54.840 0.135 0.000 0.806 47 L CB 1.252 43.297 42.059 -0.024 0.000 1.214 47 L HN 0.509 nan 8.230 nan 0.000 0.426 48 C N 6.501 125.783 119.300 -0.029 0.000 2.351 48 C HA 0.650 5.113 4.460 0.004 0.000 0.326 48 C C -0.463 174.477 174.990 -0.083 0.000 1.272 48 C CA -0.962 58.124 59.018 0.114 0.000 1.650 48 C CB 0.102 27.927 27.740 0.141 0.000 2.257 48 C HN 0.807 nan 8.230 nan 0.000 0.505 49 L N 5.261 126.418 121.223 -0.111 0.000 2.296 49 L HA 0.495 4.837 4.340 0.004 0.000 0.286 49 L C 0.246 176.980 176.870 -0.226 0.000 1.023 49 L CA 0.085 54.807 54.840 -0.197 0.000 0.812 49 L CB 1.640 43.576 42.059 -0.205 0.000 1.223 49 L HN 0.719 nan 8.230 nan 0.000 0.421 50 S N 3.901 119.492 115.700 -0.181 0.000 2.530 50 S HA 0.341 4.813 4.470 0.004 0.000 0.322 50 S C -0.273 174.228 174.600 -0.165 0.000 1.085 50 S CA -0.776 57.326 58.200 -0.163 0.000 1.096 50 S CB 0.748 63.895 63.200 -0.089 0.000 0.988 50 S HN 0.620 nan 8.310 nan 0.000 0.466 51 R N 3.588 123.974 120.500 -0.191 0.000 2.401 51 R HA 0.167 4.509 4.340 0.004 0.000 0.299 51 R C -0.612 175.639 176.300 -0.082 0.000 1.064 51 R CA 0.400 56.417 56.100 -0.137 0.000 1.000 51 R CB 0.267 30.466 30.300 -0.168 0.000 0.973 51 R HN 0.669 nan 8.270 nan 0.000 0.438 52 E N 5.915 126.085 120.200 -0.049 0.000 2.914 52 E HA 0.154 4.507 4.350 0.004 0.000 0.246 52 E C -2.102 174.525 176.600 0.045 0.000 1.146 52 E CA -1.754 54.638 56.400 -0.013 0.000 0.803 52 E CB 1.943 31.610 29.700 -0.056 0.000 1.409 52 E HN 0.554 nan 8.360 nan 0.000 0.392 53 P HA -0.180 nan 4.420 nan 0.000 0.221 53 P C 0.968 178.296 177.300 0.046 0.000 1.145 53 P CA 1.056 64.174 63.100 0.030 0.000 0.795 53 P CB 0.351 32.058 31.700 0.011 0.000 0.775 54 Q N -2.388 117.446 119.800 0.057 0.000 2.360 54 Q HA 0.031 4.373 4.340 0.004 0.000 0.202 54 Q C 0.179 176.227 176.000 0.081 0.000 0.915 54 Q CA -0.232 55.601 55.803 0.051 0.000 0.943 54 Q CB -0.559 28.200 28.738 0.036 0.000 1.064 54 Q HN 0.352 nan 8.270 nan 0.000 0.511 55 Y N 0.896 121.180 120.300 -0.026 0.000 2.620 55 Y HA 0.223 4.775 4.550 0.003 0.000 0.330 55 Y C 1.332 177.201 175.900 -0.051 0.000 1.186 55 Y CA 0.489 58.569 58.100 -0.034 0.000 1.467 55 Y CB 0.743 39.187 38.460 -0.027 0.000 1.262 55 Y HN 0.055 nan 8.280 nan 0.000 0.550 56 G N 3.147 111.593 108.800 -0.591 0.000 3.126 56 G HA2 0.434 4.396 3.960 0.004 0.000 0.224 56 G HA3 0.434 4.396 3.960 0.004 0.000 0.224 56 G C 0.469 174.922 174.900 -0.744 0.000 1.142 56 G CA 0.210 44.998 45.100 -0.520 0.000 0.759 56 G HN 1.341 nan 8.290 nan 0.000 0.550 57 G N 0.428 108.318 108.800 -1.518 0.000 2.746 57 G HA2 -0.020 3.943 3.960 0.004 0.000 0.685 57 G HA3 -0.020 3.943 3.960 0.004 0.000 0.685 57 G C -2.522 172.042 174.900 -0.560 0.000 1.350 57 G CA -0.457 44.031 45.100 -1.021 0.000 0.837 57 G HN 0.318 nan 8.290 nan 0.000 0.564 58 P HA 0.574 nan 4.420 nan 0.000 0.276 58 P C 0.439 177.649 177.300 -0.150 0.000 1.252 58 P CA 0.440 63.467 63.100 -0.122 0.000 0.802 58 P CB 0.964 32.626 31.700 -0.063 0.000 1.035 59 A N 1.311 124.073 122.820 -0.096 0.000 2.267 59 A HA 0.533 4.855 4.320 0.004 0.000 0.271 59 A C 0.325 177.852 177.584 -0.094 0.000 1.131 59 A CA -0.223 51.761 52.037 -0.089 0.000 0.818 59 A CB -0.523 18.443 19.000 -0.056 0.000 1.118 59 A HN 0.599 nan 8.150 nan 0.000 0.501 60 A N 0.750 123.525 122.820 -0.075 0.000 2.350 60 A HA 0.549 4.872 4.320 0.004 0.000 0.293 60 A C -0.278 177.282 177.584 -0.040 0.000 1.231 60 A CA 0.254 52.249 52.037 -0.069 0.000 0.883 60 A CB -0.728 18.247 19.000 -0.040 0.000 1.133 60 A HN 0.974 nan 8.150 nan 0.000 0.533 61 D N -0.116 120.255 120.400 -0.048 0.000 2.692 61 D HA 0.174 4.816 4.640 0.004 0.000 0.303 61 D C -0.294 176.032 176.300 0.044 0.000 1.278 61 D CA -0.508 53.500 54.000 0.014 0.000 0.852 61 D CB 0.179 40.983 40.800 0.006 0.000 1.375 61 D HN 0.112 nan 8.370 nan 0.000 0.453 62 Y N 0.078 120.363 120.300 -0.025 0.000 2.490 62 Y HA 0.268 4.820 4.550 0.004 0.000 0.281 62 Y C 0.199 176.144 175.900 0.075 0.000 1.174 62 Y CA 0.070 58.206 58.100 0.061 0.000 1.295 62 Y CB 0.004 38.538 38.460 0.123 0.000 1.062 62 Y HN 0.356 nan 8.280 nan 0.000 0.522 63 T N 3.931 118.440 114.554 -0.074 0.000 2.902 63 T HA 0.121 4.473 4.350 0.004 0.000 0.301 63 T C -0.450 173.993 174.700 -0.428 0.000 1.012 63 T CA 0.464 62.440 62.100 -0.207 0.000 1.151 63 T CB -0.152 68.626 68.868 -0.151 0.000 0.946 63 T HN 0.449 nan 8.240 nan 0.000 0.542 64 H N 0.779 119.456 119.070 -0.656 0.000 2.967 64 H HA 0.305 4.863 4.556 0.004 0.000 0.318 64 H C -2.079 172.775 175.328 -0.791 0.000 1.375 64 H CA -1.148 54.384 56.048 -0.861 0.000 1.132 64 H CB 0.637 30.133 29.762 -0.442 0.000 1.848 64 H HN 0.620 nan 8.280 nan 0.000 0.524 65 Y N 0.283 120.540 120.300 -0.073 0.000 2.326 65 Y HA 0.662 5.214 4.550 0.004 0.000 0.331 65 Y C -0.025 175.652 175.900 -0.372 0.000 0.962 65 Y CA -0.933 57.016 58.100 -0.252 0.000 1.167 65 Y CB 2.104 40.411 38.460 -0.255 0.000 1.148 65 Y HN 0.844 nan 8.280 nan 0.000 0.463 66 A N 4.338 127.031 122.820 -0.211 0.000 2.304 66 A HA 0.810 5.132 4.320 0.004 0.000 0.323 66 A C -1.253 176.177 177.584 -0.255 0.000 1.195 66 A CA -0.574 51.357 52.037 -0.177 0.000 0.826 66 A CB 0.304 19.318 19.000 0.024 0.000 1.184 66 A HN 0.698 nan 8.150 nan 0.000 0.496 67 F N 1.352 121.455 119.950 0.256 0.000 2.425 67 F HA 0.575 5.104 4.527 0.004 0.000 0.331 67 F C 1.236 177.124 175.800 0.147 0.000 1.085 67 F CA -0.485 57.636 58.000 0.202 0.000 1.028 67 F CB 1.855 40.996 39.000 0.234 0.000 1.177 67 F HN 0.683 nan 8.300 nan 0.000 0.487 68 G N 1.731 110.694 108.800 0.272 0.000 2.507 68 G HA2 0.547 4.509 3.960 0.004 0.000 0.271 68 G HA3 0.547 4.509 3.960 0.004 0.000 0.271 68 G C -1.338 173.605 174.900 0.072 0.000 1.189 68 G CA -0.400 44.791 45.100 0.151 0.000 0.859 68 G HN 0.719 nan 8.290 nan 0.000 0.542 69 I N -0.067 120.520 120.570 0.029 0.000 2.841 69 I HA 0.595 4.767 4.170 0.004 0.000 0.298 69 I C 0.067 176.184 176.117 -0.000 0.000 1.304 69 I CA -1.047 60.245 61.300 -0.013 0.000 1.019 69 I CB 1.980 39.950 38.000 -0.050 0.000 1.282 69 I HN 0.742 nan 8.210 nan 0.000 0.432 70 A N 4.461 127.280 122.820 -0.002 0.000 2.386 70 A HA 0.600 4.923 4.320 0.004 0.000 0.248 70 A C 1.233 178.835 177.584 0.031 0.000 1.082 70 A CA 0.442 52.479 52.037 0.001 0.000 0.789 70 A CB 0.897 19.896 19.000 -0.001 0.000 1.025 70 A HN 1.143 nan 8.150 nan 0.000 0.490 71 A N 1.887 124.710 122.820 0.005 0.000 1.903 71 A HA -0.016 4.306 4.320 0.004 0.000 0.219 71 A C 2.292 179.919 177.584 0.071 0.000 1.191 71 A CA 2.736 54.783 52.037 0.016 0.000 0.638 71 A CB -1.083 17.904 19.000 -0.021 0.000 0.823 71 A HN 1.813 nan 8.150 nan 0.000 0.451 72 A N -1.210 121.638 122.820 0.045 0.000 2.119 72 A HA -0.055 4.268 4.320 0.004 0.000 0.217 72 A C 1.542 179.161 177.584 0.058 0.000 1.153 72 A CA 1.537 53.603 52.037 0.047 0.000 0.692 72 A CB -0.287 18.728 19.000 0.024 0.000 0.799 72 A HN 0.483 nan 8.150 nan 0.000 0.458 73 D N -1.786 118.653 120.400 0.066 0.000 2.354 73 D HA 0.047 4.689 4.640 0.004 0.000 0.209 73 D C 1.300 177.648 176.300 0.079 0.000 1.015 73 D CA 0.133 54.165 54.000 0.052 0.000 0.867 73 D CB -0.125 40.688 40.800 0.021 0.000 0.933 73 D HN 0.465 nan 8.370 nan 0.000 0.520 74 F N 2.479 122.425 119.950 -0.006 0.000 2.075 74 F HA -0.183 4.346 4.527 0.004 0.000 0.297 74 F C 2.250 178.061 175.800 0.019 0.000 1.113 74 F CA 1.713 59.719 58.000 0.011 0.000 1.218 74 F CB -0.126 38.876 39.000 0.005 0.000 0.984 74 F HN -0.059 nan 8.300 nan 0.000 0.472 75 A N 0.461 123.312 122.820 0.051 0.000 1.908 75 A HA -0.203 4.119 4.320 0.004 0.000 0.218 75 A C 2.353 179.832 177.584 -0.176 0.000 1.181 75 A CA 1.791 53.787 52.037 -0.069 0.000 0.627 75 A CB -0.808 18.226 19.000 0.058 0.000 0.818 75 A HN 0.463 nan 8.150 nan 0.000 0.445 76 R N -2.164 118.275 120.500 -0.102 0.000 2.081 76 R HA -0.116 4.227 4.340 0.004 0.000 0.235 76 R C 1.995 178.188 176.300 -0.179 0.000 1.131 76 R CA 1.604 57.638 56.100 -0.109 0.000 0.960 76 R CB -0.429 29.843 30.300 -0.047 0.000 0.856 76 R HN 0.614 nan 8.270 nan 0.000 0.436 77 F N 1.058 120.794 119.950 -0.357 0.000 2.102 77 F HA -0.189 4.340 4.527 0.004 0.000 0.298 77 F C 2.231 177.605 175.800 -0.711 0.000 1.105 77 F CA 1.535 59.264 58.000 -0.450 0.000 1.239 77 F CB -0.402 38.354 39.000 -0.406 0.000 0.991 77 F HN -0.005 nan 8.300 nan 0.000 0.474 78 A N 0.475 122.778 122.820 -0.861 0.000 1.883 78 A HA -0.126 4.196 4.320 0.004 0.000 0.217 78 A C 2.408 179.493 177.584 -0.832 0.000 1.186 78 A CA 2.057 53.263 52.037 -1.386 0.000 0.624 78 A CB -1.650 16.683 19.000 -1.113 0.000 0.822 78 A HN 0.530 nan 8.150 nan 0.000 0.444 79 A N -0.901 121.631 122.820 -0.481 0.000 1.902 79 A HA -0.231 4.092 4.320 0.004 0.000 0.217 79 A C 2.230 179.654 177.584 -0.266 0.000 1.181 79 A CA 1.872 53.740 52.037 -0.282 0.000 0.623 79 A CB -0.615 18.279 19.000 -0.176 0.000 0.818 79 A HN 0.693 nan 8.150 nan 0.000 0.443 80 Q N -0.885 118.721 119.800 -0.324 0.000 2.050 80 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 80 Q C 1.857 177.725 176.000 -0.221 0.000 0.980 80 Q CA 1.649 57.312 55.803 -0.234 0.000 0.840 80 Q CB -0.188 28.373 28.738 -0.295 0.000 0.898 80 Q HN 0.490 nan 8.270 nan 0.000 0.424 81 L N 0.532 121.449 121.223 -0.510 0.000 2.093 81 L HA -0.101 4.241 4.340 0.004 0.000 0.208 81 L C 2.474 179.299 176.870 -0.075 0.000 1.085 81 L CA 1.495 56.115 54.840 -0.367 0.000 0.755 81 L CB -0.400 41.291 42.059 -0.614 0.000 0.904 81 L HN 0.127 nan 8.230 nan 0.000 0.435 82 R N -0.739 119.704 120.500 -0.095 0.000 2.091 82 R HA -0.155 4.187 4.340 0.004 0.000 0.238 82 R C 2.251 178.554 176.300 0.006 0.000 1.136 82 R CA 1.415 57.532 56.100 0.028 0.000 0.959 82 R CB -0.612 29.696 30.300 0.014 0.000 0.856 82 R HN 0.379 nan 8.270 nan 0.000 0.437 83 A N 0.033 122.828 122.820 -0.042 0.000 2.015 83 A HA -0.141 4.181 4.320 0.004 0.000 0.219 83 A C 1.346 178.858 177.584 -0.121 0.000 1.163 83 A CA 1.246 53.237 52.037 -0.077 0.000 0.646 83 A CB -0.449 18.486 19.000 -0.107 0.000 0.806 83 A HN 0.340 nan 8.150 nan 0.000 0.448 84 H N -1.408 117.621 119.070 -0.069 0.000 2.556 84 H HA 0.290 4.848 4.556 0.003 0.000 0.268 84 H C 1.578 176.910 175.328 0.007 0.000 0.996 84 H CA 0.849 56.872 56.048 -0.041 0.000 1.157 84 H CB 0.195 29.913 29.762 -0.074 0.000 1.355 84 H HN 0.607 nan 8.280 nan 0.000 0.597 85 G N -0.029 108.830 108.800 0.099 0.000 2.141 85 G HA2 -0.272 3.691 3.960 0.004 0.000 0.231 85 G HA3 -0.272 3.691 3.960 0.004 0.000 0.231 85 G C 0.038 175.022 174.900 0.139 0.000 0.984 85 G CA 0.211 45.369 45.100 0.096 0.000 0.660 85 G HN 0.233 nan 8.290 nan 0.000 0.525 86 V N 1.220 121.242 119.914 0.180 0.000 2.637 86 V HA 0.313 4.435 4.120 0.004 0.000 0.296 86 V C 1.304 177.530 176.094 0.220 0.000 1.046 86 V CA -0.030 62.416 62.300 0.242 0.000 1.066 86 V CB 1.316 33.314 31.823 0.290 0.000 0.968 86 V HN 0.494 nan 8.190 nan 0.000 0.483 87 R N 3.336 123.963 120.500 0.212 0.000 2.357 87 R HA 0.323 4.665 4.340 0.004 0.000 0.296 87 R C -0.162 176.257 176.300 0.198 0.000 1.052 87 R CA -0.415 55.788 56.100 0.172 0.000 0.988 87 R CB 0.737 31.116 30.300 0.133 0.000 1.025 87 R HN 0.792 nan 8.270 nan 0.000 0.469 88 E N 3.533 123.812 120.200 0.132 0.000 2.248 88 E HA 0.117 4.469 4.350 0.004 0.000 0.272 88 E C 0.047 176.737 176.600 0.149 0.000 1.008 88 E CA -0.422 56.020 56.400 0.069 0.000 0.856 88 E CB 0.984 30.658 29.700 -0.044 0.000 1.120 88 E HN 0.729 nan 8.360 nan 0.000 0.397 89 W N 2.217 123.509 121.300 -0.015 0.000 2.725 89 W HA 0.404 5.066 4.660 0.004 0.000 0.336 89 W C -0.334 176.136 176.519 -0.083 0.000 1.012 89 W CA -0.355 56.964 57.345 -0.042 0.000 1.566 89 W CB 0.632 30.057 29.460 -0.059 0.000 1.068 89 W HN 0.315 nan 8.180 nan 0.000 0.546 90 K N 1.832 121.887 120.400 -0.575 0.000 2.572 90 K HA 0.147 4.469 4.320 0.004 0.000 0.263 90 K C -1.440 174.919 176.600 -0.401 0.000 0.932 90 K CA -0.377 55.508 56.287 -0.671 0.000 0.838 90 K CB 2.367 33.972 32.500 -1.491 0.000 1.366 90 K HN -0.063 nan 8.250 nan 0.000 0.425 91 Q N 2.960 122.620 119.800 -0.233 0.000 2.256 91 Q HA 0.190 4.532 4.340 0.004 0.000 0.254 91 Q C -0.673 175.298 176.000 -0.048 0.000 0.916 91 Q CA -0.603 55.164 55.803 -0.060 0.000 0.932 91 Q CB 0.979 29.705 28.738 -0.021 0.000 1.207 91 Q HN 0.564 nan 8.270 nan 0.000 0.426 92 N N 2.647 121.435 118.700 0.147 0.000 2.412 92 N HA -0.046 4.696 4.740 0.004 0.000 0.254 92 N C 0.029 175.592 175.510 0.089 0.000 1.232 92 N CA 0.746 53.931 53.050 0.225 0.000 0.880 92 N CB 0.563 39.218 38.487 0.280 0.000 1.076 92 N HN 0.657 nan 8.380 nan 0.000 0.458 93 R N 0.438 120.975 120.500 0.062 0.000 2.492 93 R HA 0.112 4.454 4.340 0.004 0.000 0.219 93 R C 0.161 176.495 176.300 0.055 0.000 0.886 93 R CA -0.057 56.058 56.100 0.025 0.000 1.003 93 R CB 0.090 30.366 30.300 -0.040 0.000 1.345 93 R HN 0.688 nan 8.270 nan 0.000 0.631 94 S N 0.884 116.644 115.700 0.100 0.000 2.693 94 S HA 0.157 4.629 4.470 0.004 0.000 0.276 94 S C 0.227 174.923 174.600 0.160 0.000 1.192 94 S CA -0.790 57.491 58.200 0.135 0.000 0.994 94 S CB 1.710 65.007 63.200 0.161 0.000 1.012 94 S HN 0.086 nan 8.310 nan 0.000 0.550 95 E N 0.574 120.883 120.200 0.181 0.000 2.481 95 E HA 0.304 4.656 4.350 0.004 0.000 0.263 95 E C 0.561 177.296 176.600 0.226 0.000 0.992 95 E CA 1.264 57.762 56.400 0.163 0.000 0.938 95 E CB -0.234 29.560 29.700 0.156 0.000 0.933 95 E HN 1.388 nan 8.360 nan 0.000 0.453 96 G N 4.370 113.244 108.800 0.123 0.000 2.862 96 G HA2 -0.187 3.775 3.960 0.004 0.000 0.686 96 G HA3 -0.187 3.775 3.960 0.004 0.000 0.686 96 G C -0.603 174.291 174.900 -0.010 0.000 1.134 96 G CA -0.184 44.937 45.100 0.035 0.000 0.791 96 G HN 0.666 nan 8.290 nan 0.000 0.592 97 D N 0.528 120.770 120.400 -0.263 0.000 2.525 97 D HA 0.417 5.060 4.640 0.004 0.000 0.235 97 D C 0.549 176.654 176.300 -0.325 0.000 1.137 97 D CA 1.185 54.857 54.000 -0.546 0.000 0.868 97 D CB 0.960 40.938 40.800 -1.370 0.000 1.180 97 D HN 0.498 nan 8.370 nan 0.000 0.465 98 S N 1.138 116.805 115.700 -0.054 0.000 2.536 98 S HA 0.454 4.927 4.470 0.004 0.000 0.271 98 S C -1.103 173.746 174.600 0.414 0.000 1.134 98 S CA -0.746 57.558 58.200 0.173 0.000 0.897 98 S CB 1.453 64.581 63.200 -0.120 0.000 1.094 98 S HN 0.340 nan 8.310 nan 0.000 0.473 99 F N 3.195 123.311 119.950 0.276 0.000 2.477 99 F HA 0.618 5.147 4.527 0.003 0.000 0.335 99 F C -1.800 174.113 175.800 0.189 0.000 1.130 99 F CA -0.809 57.361 58.000 0.283 0.000 0.948 99 F CB 0.669 39.832 39.000 0.272 0.000 1.154 99 F HN 0.566 nan 8.300 nan 0.000 0.439 100 Y N 7.935 128.050 120.300 -0.308 0.000 2.356 100 Y HA 0.478 5.030 4.550 0.004 0.000 0.334 100 Y C -0.673 175.012 175.900 -0.359 0.000 0.958 100 Y CA -0.864 56.955 58.100 -0.469 0.000 1.196 100 Y CB 0.801 38.568 38.460 -1.155 0.000 1.137 100 Y HN 0.506 nan 8.280 nan 0.000 0.485 101 F N 0.848 120.859 119.950 0.102 0.000 2.613 101 F HA 0.834 5.363 4.527 0.003 0.000 0.314 101 F C -1.829 174.244 175.800 0.455 0.000 1.075 101 F CA -1.686 56.428 58.000 0.190 0.000 0.945 101 F CB 1.201 40.219 39.000 0.031 0.000 1.310 101 F HN 0.076 nan 8.300 nan 0.000 0.467 102 L N 2.463 123.929 121.223 0.405 0.000 2.325 102 L HA 0.347 4.689 4.340 0.004 0.000 0.279 102 L C -0.196 176.755 176.870 0.135 0.000 1.054 102 L CA -0.933 54.002 54.840 0.157 0.000 0.804 102 L CB 1.216 43.328 42.059 0.088 0.000 1.200 102 L HN 0.795 nan 8.230 nan 0.000 0.436 103 D N 2.913 123.277 120.400 -0.060 0.000 2.433 103 D HA 0.172 4.814 4.640 0.004 0.000 0.255 103 D C -2.083 173.951 176.300 -0.444 0.000 1.226 103 D CA -1.879 51.809 54.000 -0.519 0.000 1.015 103 D CB 0.569 41.221 40.800 -0.247 0.000 1.091 103 D HN 0.136 nan 8.370 nan 0.000 0.527 104 P HA -0.059 nan 4.420 nan 0.000 0.219 104 P C 0.452 177.667 177.300 -0.142 0.000 1.146 104 P CA 1.163 64.099 63.100 -0.273 0.000 0.808 104 P CB 0.168 31.737 31.700 -0.219 0.000 0.779 105 D N -2.257 118.081 120.400 -0.103 0.000 2.354 105 D HA 0.079 4.722 4.640 0.004 0.000 0.209 105 D C 1.382 177.538 176.300 -0.239 0.000 1.015 105 D CA 1.000 54.923 54.000 -0.129 0.000 0.867 105 D CB 0.182 40.970 40.800 -0.020 0.000 0.933 105 D HN 0.160 nan 8.370 nan 0.000 0.520 106 G N 1.484 110.166 108.800 -0.196 0.000 2.141 106 G HA2 -0.201 3.761 3.960 0.004 0.000 0.231 106 G HA3 -0.201 3.761 3.960 0.004 0.000 0.231 106 G C 0.206 174.967 174.900 -0.232 0.000 0.984 106 G CA -0.433 44.541 45.100 -0.210 0.000 0.660 106 G HN 0.351 nan 8.290 nan 0.000 0.525 107 H N 0.606 119.655 119.070 -0.035 0.000 2.972 107 H HA 0.223 4.781 4.556 0.003 0.000 0.343 107 H C 1.067 176.292 175.328 -0.171 0.000 1.054 107 H CA 0.379 56.420 56.048 -0.013 0.000 1.412 107 H CB 0.496 30.385 29.762 0.211 0.000 1.385 107 H HN 0.319 nan 8.280 nan 0.000 0.600 108 R N 3.228 123.564 120.500 -0.273 0.000 2.221 108 R HA 0.365 4.707 4.340 0.004 0.000 0.327 108 R C -0.103 176.054 176.300 -0.238 0.000 1.033 108 R CA -0.337 55.396 56.100 -0.611 0.000 0.887 108 R CB 0.706 30.187 30.300 -1.365 0.000 1.057 108 R HN 0.361 nan 8.270 nan 0.000 0.455 109 L N 1.368 122.551 121.223 -0.066 0.000 2.303 109 L HA 0.592 4.935 4.340 0.004 0.000 0.266 109 L C -0.181 176.648 176.870 -0.069 0.000 1.011 109 L CA -0.827 53.913 54.840 -0.166 0.000 0.818 109 L CB 1.996 43.744 42.059 -0.518 0.000 1.326 109 L HN 0.592 nan 8.230 nan 0.000 0.435 110 E N 0.488 120.673 120.200 -0.025 0.000 2.343 110 E HA 0.662 5.015 4.350 0.004 0.000 0.278 110 E C -1.889 174.932 176.600 0.369 0.000 0.910 110 E CA -0.758 55.694 56.400 0.087 0.000 0.757 110 E CB 2.445 32.103 29.700 -0.069 0.000 1.218 110 E HN 0.667 nan 8.360 nan 0.000 0.435 111 A N 3.211 126.358 122.820 0.545 0.000 2.287 111 A HA 0.539 4.862 4.320 0.004 0.000 0.317 111 A C -1.437 176.385 177.584 0.398 0.000 1.220 111 A CA -0.461 51.844 52.037 0.447 0.000 0.835 111 A CB 0.704 19.879 19.000 0.292 0.000 1.180 111 A HN 0.639 nan 8.150 nan 0.000 0.500 112 H N 1.374 120.546 119.070 0.170 0.000 2.600 112 H HA 0.595 5.154 4.556 0.004 0.000 0.357 112 H C -1.411 173.954 175.328 0.062 0.000 1.106 112 H CA -0.582 55.518 56.048 0.086 0.000 1.193 112 H CB 1.743 31.536 29.762 0.052 0.000 1.594 112 H HN 0.361 nan 8.280 nan 0.000 0.526 113 V N 5.569 125.151 119.914 -0.553 0.000 2.364 113 V HA 0.684 4.806 4.120 0.004 0.000 0.272 113 V C 0.795 176.413 176.094 -0.792 0.000 1.036 113 V CA 0.664 62.663 62.300 -0.502 0.000 0.880 113 V CB 0.345 31.960 31.823 -0.347 0.000 0.991 113 V HN 1.149 nan 8.190 nan 0.000 0.460 114 G N 4.658 113.183 108.800 -0.458 0.000 2.353 114 G HA2 0.314 4.276 3.960 0.004 0.000 0.615 114 G HA3 0.314 4.276 3.960 0.004 0.000 0.615 114 G C -1.525 173.357 174.900 -0.030 0.000 1.280 114 G CA -0.104 44.854 45.100 -0.237 0.000 1.000 114 G HN 1.008 nan 8.290 nan 0.000 0.516 115 D N -2.277 118.176 120.400 0.090 0.000 2.825 115 D HA 0.559 5.201 4.640 0.004 0.000 0.327 115 D C 1.098 177.475 176.300 0.127 0.000 1.277 115 D CA -0.185 53.890 54.000 0.125 0.000 0.950 115 D CB 0.439 41.281 40.800 0.070 0.000 1.438 115 D HN 1.152 nan 8.370 nan 0.000 0.526 116 L N 0.016 121.298 121.223 0.099 0.000 2.083 116 L HA 0.031 4.373 4.340 0.004 0.000 0.209 116 L C 1.943 178.856 176.870 0.071 0.000 1.083 116 L CA 1.798 56.689 54.840 0.086 0.000 0.752 116 L CB -0.584 41.516 42.059 0.068 0.000 0.899 116 L HN 0.309 nan 8.230 nan 0.000 0.433 117 R N -0.064 120.469 120.500 0.054 0.000 2.081 117 R HA -0.051 4.291 4.340 0.004 0.000 0.235 117 R C 2.588 178.908 176.300 0.033 0.000 1.131 117 R CA 1.385 57.507 56.100 0.036 0.000 0.960 117 R CB -1.561 28.753 30.300 0.023 0.000 0.856 117 R HN 0.709 nan 8.270 nan 0.000 0.436 118 S N 0.422 116.147 115.700 0.043 0.000 2.402 118 S HA -0.114 4.358 4.470 0.004 0.000 0.229 118 S C 2.082 176.718 174.600 0.060 0.000 1.021 118 S CA 0.935 59.159 58.200 0.040 0.000 0.974 118 S CB -0.091 63.129 63.200 0.032 0.000 0.800 118 S HN 0.098 nan 8.310 nan 0.000 0.484 119 R N 1.638 122.192 120.500 0.091 0.000 2.066 119 R HA 0.184 4.526 4.340 0.004 0.000 0.232 119 R C 2.204 178.540 176.300 0.059 0.000 1.131 119 R CA 1.616 57.774 56.100 0.097 0.000 0.955 119 R CB -1.226 29.146 30.300 0.120 0.000 0.851 119 R HN 0.527 nan 8.270 nan 0.000 0.432 120 L N -0.067 121.191 121.223 0.060 0.000 2.083 120 L HA -0.082 4.260 4.340 0.004 0.000 0.209 120 L C 2.480 179.342 176.870 -0.013 0.000 1.083 120 L CA 1.354 56.234 54.840 0.068 0.000 0.752 120 L CB -0.612 41.491 42.059 0.074 0.000 0.899 120 L HN 0.341 nan 8.230 nan 0.000 0.433 121 A N -0.070 122.737 122.820 -0.023 0.000 1.930 121 A HA -0.113 4.209 4.320 0.004 0.000 0.217 121 A C 2.527 180.087 177.584 -0.039 0.000 1.175 121 A CA 1.572 53.576 52.037 -0.056 0.000 0.627 121 A CB -0.595 18.386 19.000 -0.032 0.000 0.815 121 A HN 0.387 nan 8.150 nan 0.000 0.443 122 A N -1.000 121.821 122.820 0.001 0.000 1.898 122 A HA -0.142 4.181 4.320 0.004 0.000 0.216 122 A C 2.269 179.867 177.584 0.024 0.000 1.181 122 A CA 1.610 53.660 52.037 0.023 0.000 0.620 122 A CB -1.212 17.822 19.000 0.056 0.000 0.819 122 A HN 0.587 nan 8.150 nan 0.000 0.442 123 C N -0.820 118.487 119.300 0.011 0.000 2.425 123 C HA -0.038 4.425 4.460 0.004 0.000 0.277 123 C C 2.827 177.884 174.990 0.111 0.000 1.280 123 C CA 0.752 59.783 59.018 0.021 0.000 1.744 123 C CB -1.200 26.529 27.740 -0.018 0.000 1.989 123 C HN 0.507 nan 8.230 nan 0.000 0.491 124 R N 0.824 121.263 120.500 -0.101 0.000 2.105 124 R HA -0.131 4.211 4.340 0.004 0.000 0.239 124 R C 2.050 178.286 176.300 -0.105 0.000 1.135 124 R CA 1.429 57.331 56.100 -0.329 0.000 0.967 124 R CB -0.645 29.362 30.300 -0.488 0.000 0.861 124 R HN 0.692 nan 8.270 nan 0.000 0.442 125 Q N -0.979 118.792 119.800 -0.049 0.000 2.311 125 Q HA 0.112 4.454 4.340 0.004 0.000 0.203 125 Q C 0.161 176.176 176.000 0.025 0.000 0.954 125 Q CA 0.964 56.758 55.803 -0.015 0.000 0.885 125 Q CB 0.551 29.285 28.738 -0.006 0.000 0.963 125 Q HN 0.185 nan 8.270 nan 0.000 0.471 126 A N 1.378 124.232 122.820 0.055 0.000 3.307 126 A HA 0.369 4.691 4.320 0.004 0.000 0.289 126 A C -2.704 174.958 177.584 0.131 0.000 1.138 126 A CA -1.179 50.912 52.037 0.090 0.000 0.860 126 A CB 0.404 19.462 19.000 0.096 0.000 1.318 126 A HN -0.073 nan 8.150 nan 0.000 0.551 127 P HA 0.119 nan 4.420 nan 0.000 0.269 127 P C -0.154 177.255 177.300 0.183 0.000 1.209 127 P CA 0.419 63.613 63.100 0.158 0.000 0.776 127 P CB 0.201 32.023 31.700 0.204 0.000 0.876 128 Y N 0.161 120.484 120.300 0.038 0.000 2.335 128 Y HA 0.198 4.750 4.550 0.004 0.000 0.348 128 Y C 1.472 177.362 175.900 -0.015 0.000 1.280 128 Y CA -1.571 56.530 58.100 0.002 0.000 1.504 128 Y CB 0.312 38.759 38.460 -0.021 0.000 1.366 128 Y HN 0.341 nan 8.280 nan 0.000 0.621 129 A N 0.991 123.900 122.820 0.147 0.000 2.545 129 A HA 0.322 4.644 4.320 0.004 0.000 0.253 129 A C 1.239 178.850 177.584 0.044 0.000 1.074 129 A CA 0.621 52.696 52.037 0.063 0.000 0.760 129 A CB -1.216 17.796 19.000 0.020 0.000 1.005 129 A HN 1.284 nan 8.150 nan 0.000 0.506 130 G N 1.630 110.443 108.800 0.023 0.000 2.168 130 G HA2 -0.299 3.664 3.960 0.004 0.000 0.263 130 G HA3 -0.299 3.664 3.960 0.004 0.000 0.263 130 G C 0.371 175.249 174.900 -0.036 0.000 0.977 130 G CA 0.625 45.723 45.100 -0.002 0.000 0.659 130 G HN 1.145 nan 8.290 nan 0.000 0.533 131 M N 0.145 119.718 119.600 -0.046 0.000 2.239 131 M HA 0.601 5.083 4.480 0.004 0.000 0.348 131 M C 0.535 176.680 176.300 -0.258 0.000 1.239 131 M CA 0.239 55.424 55.300 -0.192 0.000 1.114 131 M CB 0.365 32.815 32.600 -0.250 0.000 1.641 131 M HN 0.258 nan 8.290 nan 0.000 0.453 132 R N 3.007 123.276 120.500 -0.384 0.000 2.686 132 R HA 0.600 4.943 4.340 0.004 0.000 0.283 132 R C -1.674 174.309 176.300 -0.528 0.000 0.978 132 R CA -0.419 55.500 56.100 -0.302 0.000 0.897 132 R CB 1.770 32.002 30.300 -0.113 0.000 1.192 132 R HN 0.561 nan 8.270 nan 0.000 0.457 133 F N 0.677 120.615 119.950 -0.019 0.000 2.461 133 F HA 0.656 5.185 4.527 0.004 0.000 0.332 133 F C 1.102 176.895 175.800 -0.013 0.000 1.073 133 F CA -0.711 57.276 58.000 -0.022 0.000 1.017 133 F CB 0.828 39.812 39.000 -0.027 0.000 1.301 133 F HN 0.533 nan 8.300 nan 0.000 0.492 134 A N 0.000 122.922 122.820 0.169 0.000 2.254 134 A HA 0.000 4.322 4.320 0.004 0.000 0.244 134 A CA 0.000 52.089 52.037 0.087 0.000 0.836 134 A CB 0.000 19.042 19.000 0.070 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486