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 3e0o_1_B DATA FIRST_RESID 0 DATA SEQUENCE MMAYNKEEKI KSLNRMQYEV TQNNGTEPPF QNEYWDHKEE GLYVDIVSGK DATA SEQUENCE PLFTSKDKFD SQCGWPSFTK PIEEEVEEKL DTSHGMIRTE VRSRTADSHL DATA SEQUENCE GHVFNDGPGP NGLRYCINSA ALRFVPKHKL KEEGYESYLH LF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.213 176.300 -0.144 0.000 1.140 0 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 0 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 1 M N 1.191 120.650 119.600 -0.236 0.000 2.157 1 M HA 0.568 5.048 4.480 -0.000 0.000 0.354 1 M C 0.874 176.854 176.300 -0.533 0.000 1.170 1 M CA 0.360 55.394 55.300 -0.443 0.000 1.060 1 M CB 1.739 33.931 32.600 -0.680 0.000 1.615 1 M HN 0.876 nan 8.290 nan 0.000 0.460 2 A N 4.736 127.314 122.820 -0.403 0.000 1.900 2 A HA -0.299 4.021 4.320 -0.000 0.000 0.225 2 A C 1.592 179.066 177.584 -0.183 0.000 1.414 2 A CA 3.049 54.951 52.037 -0.225 0.000 0.702 2 A CB -1.693 17.249 19.000 -0.098 0.000 0.845 2 A HN 1.006 nan 8.150 nan 0.000 0.478 3 Y N -0.949 119.358 120.300 0.013 0.000 2.242 3 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 3 Y C 2.108 178.018 175.900 0.016 0.000 1.137 3 Y CA 0.891 59.000 58.100 0.014 0.000 1.181 3 Y CB -0.976 37.491 38.460 0.011 0.000 0.989 3 Y HN 0.244 nan 8.280 nan 0.000 0.527 4 N N 1.300 119.980 118.700 -0.033 0.000 2.084 4 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 4 N C 1.807 177.324 175.510 0.012 0.000 1.030 4 N CA 1.753 54.835 53.050 0.053 0.000 0.849 4 N CB -0.404 38.072 38.487 -0.018 0.000 1.012 4 N HN 0.547 nan 8.380 nan 0.000 0.423 5 K N 1.189 121.559 120.400 -0.050 0.000 2.026 5 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 5 K C 1.824 178.437 176.600 0.022 0.000 1.048 5 K CA 1.448 57.723 56.287 -0.019 0.000 0.929 5 K CB -0.074 32.400 32.500 -0.044 0.000 0.713 5 K HN -0.092 nan 8.250 nan 0.000 0.439 6 E N 1.298 121.516 120.200 0.030 0.000 2.160 6 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 6 E C 1.751 178.396 176.600 0.076 0.000 0.991 6 E CA 1.763 58.200 56.400 0.062 0.000 0.810 6 E CB -0.097 29.647 29.700 0.073 0.000 0.742 6 E HN 0.483 nan 8.360 nan 0.000 0.466 7 E N -0.221 120.027 120.200 0.081 0.000 2.017 7 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 7 E C 1.837 178.478 176.600 0.069 0.000 0.997 7 E CA 1.200 57.647 56.400 0.079 0.000 0.804 7 E CB -0.001 29.753 29.700 0.090 0.000 0.757 7 E HN 0.023 nan 8.360 nan 0.000 0.448 8 K N 0.598 121.036 120.400 0.063 0.000 2.032 8 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 8 K C 2.259 178.905 176.600 0.077 0.000 1.048 8 K CA 1.100 57.424 56.287 0.062 0.000 0.927 8 K CB -0.517 32.013 32.500 0.050 0.000 0.712 8 K HN 0.345 nan 8.250 nan 0.000 0.441 9 I N 1.059 121.680 120.570 0.085 0.000 2.208 9 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 9 I C 2.498 178.707 176.117 0.153 0.000 1.097 9 I CA 1.230 62.607 61.300 0.129 0.000 1.363 9 I CB -0.257 37.826 38.000 0.138 0.000 1.051 9 I HN 0.201 nan 8.210 nan 0.000 0.413 10 K N 0.605 121.069 120.400 0.106 0.000 2.360 10 K HA -0.138 4.182 4.320 -0.000 0.000 0.201 10 K C 2.071 178.711 176.600 0.067 0.000 1.046 10 K CA 1.313 57.645 56.287 0.076 0.000 0.945 10 K CB 0.124 32.657 32.500 0.055 0.000 0.750 10 K HN 0.256 nan 8.250 nan 0.000 0.464 11 S N 0.888 116.634 115.700 0.076 0.000 2.371 11 S HA 0.055 4.525 4.470 -0.000 0.000 0.221 11 S C 0.505 175.153 174.600 0.079 0.000 1.036 11 S CA 0.069 58.309 58.200 0.067 0.000 0.965 11 S CB -0.176 63.062 63.200 0.064 0.000 0.845 11 S HN 0.204 nan 8.310 nan 0.000 0.475 12 L N 4.097 125.384 121.223 0.107 0.000 2.653 12 L HA -0.059 4.281 4.340 -0.000 0.000 0.288 12 L C 0.867 177.811 176.870 0.123 0.000 1.243 12 L CA -0.129 54.787 54.840 0.126 0.000 0.906 12 L CB -0.551 41.610 42.059 0.169 0.000 1.154 12 L HN 0.483 nan 8.230 nan 0.000 0.498 13 N N 2.669 121.431 118.700 0.102 0.000 2.327 13 N HA 0.163 4.903 4.740 -0.000 0.000 0.257 13 N C 0.679 176.256 175.510 0.112 0.000 1.281 13 N CA -0.975 52.125 53.050 0.083 0.000 0.942 13 N CB 0.765 39.291 38.487 0.065 0.000 1.199 13 N HN 0.417 nan 8.380 nan 0.000 0.532 14 R N -0.597 119.953 120.500 0.083 0.000 2.143 14 R HA -0.247 4.093 4.340 -0.000 0.000 0.239 14 R C 2.210 178.596 176.300 0.143 0.000 1.126 14 R CA 2.337 58.497 56.100 0.100 0.000 0.927 14 R CB -0.792 29.545 30.300 0.061 0.000 0.860 14 R HN 0.618 nan 8.270 nan 0.000 0.433 15 M N 1.035 120.699 119.600 0.108 0.000 2.080 15 M HA -0.213 4.266 4.480 -0.000 0.000 0.260 15 M C 2.000 178.368 176.300 0.113 0.000 1.068 15 M CA 1.824 57.186 55.300 0.104 0.000 1.109 15 M CB -0.265 32.386 32.600 0.085 0.000 1.342 15 M HN 0.157 nan 8.290 nan 0.000 0.405 16 Q N -1.837 118.033 119.800 0.117 0.000 2.061 16 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 16 Q C 2.078 178.140 176.000 0.104 0.000 0.984 16 Q CA 2.273 58.142 55.803 0.110 0.000 0.846 16 Q CB -0.563 28.242 28.738 0.112 0.000 0.902 16 Q HN 0.708 nan 8.270 nan 0.000 0.421 17 Y N 1.479 121.808 120.300 0.048 0.000 2.114 17 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 17 Y C 2.339 178.262 175.900 0.037 0.000 1.143 17 Y CA 1.947 60.072 58.100 0.041 0.000 1.135 17 Y CB -0.076 38.403 38.460 0.032 0.000 0.980 17 Y HN 0.091 nan 8.280 nan 0.000 0.499 18 E N 0.400 120.717 120.200 0.196 0.000 2.114 18 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 18 E C 2.147 178.735 176.600 -0.019 0.000 1.008 18 E CA 2.435 58.902 56.400 0.111 0.000 0.810 18 E CB -0.816 28.961 29.700 0.129 0.000 0.739 18 E HN 0.475 nan 8.360 nan 0.000 0.456 19 V N -0.968 118.948 119.914 0.003 0.000 2.379 19 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 19 V C 2.315 178.421 176.094 0.021 0.000 1.035 19 V CA 2.265 64.573 62.300 0.014 0.000 1.035 19 V CB -1.242 30.639 31.823 0.097 0.000 0.673 19 V HN 0.459 nan 8.190 nan 0.000 0.457 20 T N -1.955 112.597 114.554 -0.003 0.000 2.746 20 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 20 T C 1.977 176.609 174.700 -0.114 0.000 1.039 20 T CA 1.731 63.824 62.100 -0.011 0.000 1.142 20 T CB -0.445 68.408 68.868 -0.025 0.000 0.866 20 T HN 0.524 nan 8.240 nan 0.000 0.444 21 Q N 0.893 120.502 119.800 -0.317 0.000 2.297 21 Q HA 0.235 4.575 4.340 -0.000 0.000 0.203 21 Q C 1.365 177.194 176.000 -0.285 0.000 0.931 21 Q CA 0.697 56.256 55.803 -0.406 0.000 0.885 21 Q CB -0.184 28.002 28.738 -0.920 0.000 0.991 21 Q HN 0.522 nan 8.270 nan 0.000 0.498 22 N N 1.058 119.605 118.700 -0.256 0.000 2.230 22 N HA 0.057 4.796 4.740 -0.000 0.000 0.202 22 N C -0.660 174.750 175.510 -0.166 0.000 1.119 22 N CA 0.032 53.001 53.050 -0.135 0.000 0.851 22 N CB 0.261 38.723 38.487 -0.041 0.000 0.990 22 N HN 0.282 nan 8.380 nan 0.000 0.497 23 N N -0.916 117.627 118.700 -0.261 0.000 2.776 23 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 23 N C 0.457 175.644 175.510 -0.537 0.000 1.112 23 N CA 0.540 53.211 53.050 -0.632 0.000 0.733 23 N CB -1.216 36.986 38.487 -0.475 0.000 1.097 23 N HN 0.272 nan 8.380 nan 0.000 0.558 24 G N -0.688 107.972 108.800 -0.234 0.000 2.588 24 G HA2 0.588 4.548 3.960 -0.000 0.000 0.281 24 G HA3 0.588 4.548 3.960 -0.000 0.000 0.281 24 G C -0.124 174.757 174.900 -0.032 0.000 1.236 24 G CA 0.059 45.105 45.100 -0.091 0.000 0.969 24 G HN 0.070 nan 8.290 nan 0.000 0.504 25 T N 0.144 114.707 114.554 0.013 0.000 2.893 25 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 25 T C -0.312 174.452 174.700 0.105 0.000 1.028 25 T CA -0.559 61.553 62.100 0.021 0.000 0.995 25 T CB 1.793 70.630 68.868 -0.051 0.000 1.051 25 T HN 0.713 nan 8.240 nan 0.000 0.470 26 E N 2.587 122.898 120.200 0.185 0.000 2.277 26 E HA 0.429 4.779 4.350 -0.000 0.000 0.274 26 E C -2.603 174.240 176.600 0.404 0.000 1.022 26 E CA -2.315 54.238 56.400 0.256 0.000 0.853 26 E CB 0.615 30.460 29.700 0.243 0.000 1.086 26 E HN 0.219 nan 8.360 nan 0.000 0.397 27 P HA 0.037 nan 4.420 nan 0.000 0.265 27 P C -2.361 174.863 177.300 -0.126 0.000 1.187 27 P CA -0.894 62.261 63.100 0.091 0.000 0.766 27 P CB 0.011 31.724 31.700 0.021 0.000 0.820 28 P HA 0.141 nan 4.420 nan 0.000 0.284 28 P C -0.065 176.653 177.300 -0.970 0.000 1.253 28 P CA -0.209 62.112 63.100 -1.299 0.000 0.800 28 P CB 0.305 30.955 31.700 -1.750 0.000 0.961 29 F N -0.806 118.428 119.950 -1.193 0.000 2.748 29 F HA -0.210 4.317 4.527 -0.000 0.000 0.370 29 F C 0.690 176.076 175.800 -0.690 0.000 0.620 29 F CA 0.869 57.996 58.000 -1.455 0.000 1.233 29 F CB -1.906 36.474 39.000 -1.034 0.000 1.708 29 F HN 0.396 nan 8.300 nan 0.000 0.298 30 Q N 1.097 120.692 119.800 -0.342 0.000 2.719 30 Q HA 0.286 4.626 4.340 -0.000 0.000 0.376 30 Q C -0.455 175.529 176.000 -0.025 0.000 0.856 30 Q CA -0.363 55.389 55.803 -0.085 0.000 1.038 30 Q CB 0.625 29.329 28.738 -0.057 0.000 1.418 30 Q HN 0.479 nan 8.270 nan 0.000 0.395 31 N N -1.525 117.201 118.700 0.044 0.000 2.610 31 N HA 0.081 4.821 4.740 -0.000 0.000 0.264 31 N C 0.150 175.737 175.510 0.128 0.000 1.348 31 N CA -0.561 52.538 53.050 0.081 0.000 0.819 31 N CB 1.323 39.876 38.487 0.111 0.000 1.521 31 N HN 0.094 nan 8.380 nan 0.000 0.497 32 E N -0.149 119.991 120.200 -0.100 0.000 2.204 32 E HA -0.086 4.263 4.350 -0.000 0.000 0.194 32 E C 0.072 176.461 176.600 -0.351 0.000 0.989 32 E CA 1.214 57.414 56.400 -0.332 0.000 0.824 32 E CB 0.020 29.298 29.700 -0.704 0.000 0.756 32 E HN 0.647 nan 8.360 nan 0.000 0.477 33 Y N -0.905 119.472 120.300 0.128 0.000 2.481 33 Y HA 0.063 4.613 4.550 -0.000 0.000 0.247 33 Y C 1.632 177.560 175.900 0.047 0.000 1.151 33 Y CA -0.771 57.376 58.100 0.079 0.000 1.238 33 Y CB 0.062 38.604 38.460 0.137 0.000 1.179 33 Y HN 0.250 nan 8.280 nan 0.000 0.524 34 W N 2.171 123.500 121.300 0.049 0.000 2.335 34 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 34 W C 0.791 177.275 176.519 -0.058 0.000 1.213 34 W CA 1.951 59.255 57.345 -0.070 0.000 1.274 34 W CB -0.997 28.352 29.460 -0.186 0.000 1.148 34 W HN 0.276 nan 8.180 nan 0.000 0.498 35 D N -0.489 119.233 120.400 -1.130 0.000 2.349 35 D HA -0.051 4.589 4.640 -0.000 0.000 0.214 35 D C 0.230 176.265 176.300 -0.442 0.000 1.063 35 D CA -0.154 53.237 54.000 -1.016 0.000 0.847 35 D CB -1.358 38.458 40.800 -1.642 0.000 0.933 35 D HN 0.163 nan 8.370 nan 0.000 0.513 36 H N 1.398 120.279 119.070 -0.315 0.000 2.897 36 H HA 0.168 4.724 4.556 -0.000 0.000 0.347 36 H C 0.400 175.632 175.328 -0.159 0.000 1.068 36 H CA 0.830 56.786 56.048 -0.153 0.000 1.426 36 H CB 0.713 30.520 29.762 0.076 0.000 1.410 36 H HN -0.149 nan 8.280 nan 0.000 0.597 37 K N 2.787 122.865 120.400 -0.536 0.000 2.603 37 K HA 0.064 4.384 4.320 -0.000 0.000 0.195 37 K C -0.409 175.990 176.600 -0.334 0.000 1.213 37 K CA -0.249 55.848 56.287 -0.316 0.000 1.084 37 K CB 0.939 33.318 32.500 -0.202 0.000 0.981 37 K HN 0.488 nan 8.250 nan 0.000 0.577 38 E N 2.817 122.600 120.200 -0.694 0.000 2.384 38 E HA -0.015 4.335 4.350 -0.000 0.000 0.266 38 E C -0.604 176.014 176.600 0.030 0.000 1.012 38 E CA 0.159 56.356 56.400 -0.340 0.000 0.901 38 E CB 0.604 30.061 29.700 -0.406 0.000 0.967 38 E HN 0.067 nan 8.360 nan 0.000 0.435 39 E N 2.015 122.322 120.200 0.179 0.000 2.328 39 E HA 0.325 4.675 4.350 -0.000 0.000 0.265 39 E C -0.074 176.732 176.600 0.342 0.000 1.057 39 E CA 0.179 56.756 56.400 0.296 0.000 0.916 39 E CB -0.005 29.832 29.700 0.229 0.000 0.993 39 E HN 0.622 nan 8.360 nan 0.000 0.446 40 G N 3.359 112.431 108.800 0.452 0.000 2.428 40 G HA2 0.265 4.225 3.960 -0.000 0.000 0.305 40 G HA3 0.265 4.225 3.960 -0.000 0.000 0.305 40 G C -1.567 173.392 174.900 0.098 0.000 1.260 40 G CA -0.877 44.212 45.100 -0.018 0.000 0.853 40 G HN 0.450 nan 8.290 nan 0.000 0.480 41 L N 0.077 121.058 121.223 -0.404 0.000 2.334 41 L HA 0.543 4.883 4.340 -0.000 0.000 0.276 41 L C -1.141 175.450 176.870 -0.465 0.000 1.014 41 L CA -0.917 53.748 54.840 -0.291 0.000 0.815 41 L CB 1.973 43.755 42.059 -0.462 0.000 1.268 41 L HN 0.548 nan 8.230 nan 0.000 0.428 42 Y N 2.486 122.740 120.300 -0.076 0.000 2.504 42 Y HA 0.323 4.872 4.550 -0.000 0.000 0.339 42 Y C 0.184 175.991 175.900 -0.156 0.000 0.974 42 Y CA -0.404 57.652 58.100 -0.073 0.000 1.232 42 Y CB 1.405 39.851 38.460 -0.023 0.000 1.108 42 Y HN 0.168 nan 8.280 nan 0.000 0.509 43 V N 3.456 123.299 119.914 -0.120 0.000 2.644 43 V HA 0.062 4.182 4.120 -0.000 0.000 0.295 43 V C 0.148 176.237 176.094 -0.009 0.000 1.053 43 V CA -0.861 61.367 62.300 -0.120 0.000 0.987 43 V CB 1.496 33.205 31.823 -0.190 0.000 1.006 43 V HN 0.616 nan 8.190 nan 0.000 0.472 44 D N 3.072 123.464 120.400 -0.014 0.000 2.401 44 D HA -0.003 4.637 4.640 -0.000 0.000 0.254 44 D C 1.007 177.330 176.300 0.040 0.000 1.192 44 D CA 0.257 54.267 54.000 0.016 0.000 0.885 44 D CB 0.967 41.761 40.800 -0.010 0.000 1.147 44 D HN 0.556 nan 8.370 nan 0.000 0.478 45 I N 3.734 124.343 120.570 0.065 0.000 2.700 45 I HA -0.220 3.950 4.170 -0.000 0.000 0.261 45 I C 1.428 177.580 176.117 0.058 0.000 1.219 45 I CA 0.604 61.948 61.300 0.074 0.000 1.463 45 I CB 0.426 38.485 38.000 0.099 0.000 1.092 45 I HN 0.291 nan 8.210 nan 0.000 0.452 46 V N -0.447 119.493 119.914 0.042 0.000 2.690 46 V HA -0.072 4.048 4.120 -0.000 0.000 0.240 46 V C 2.187 178.296 176.094 0.025 0.000 1.078 46 V CA 1.443 63.763 62.300 0.034 0.000 1.102 46 V CB 0.213 32.048 31.823 0.021 0.000 0.800 46 V HN 0.558 nan 8.190 nan 0.000 0.479 47 S N -0.124 115.586 115.700 0.016 0.000 2.524 47 S HA 0.243 4.713 4.470 -0.000 0.000 0.216 47 S C 1.762 176.378 174.600 0.026 0.000 0.987 47 S CA 0.893 59.099 58.200 0.011 0.000 0.909 47 S CB 0.661 63.858 63.200 -0.004 0.000 0.781 47 S HN 1.139 nan 8.310 nan 0.000 0.521 48 G N 1.715 110.541 108.800 0.043 0.000 2.189 48 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.267 48 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.267 48 G C 0.024 174.992 174.900 0.113 0.000 0.975 48 G CA 0.549 45.702 45.100 0.088 0.000 0.644 48 G HN 0.602 nan 8.290 nan 0.000 0.537 49 K N 1.206 121.634 120.400 0.047 0.000 2.350 49 K HA 0.319 4.639 4.320 -0.000 0.000 0.279 49 K C -2.492 174.077 176.600 -0.053 0.000 1.027 49 K CA -1.514 54.791 56.287 0.031 0.000 0.969 49 K CB 0.687 33.187 32.500 -0.000 0.000 0.954 49 K HN 0.065 nan 8.250 nan 0.000 0.474 50 P HA -0.005 nan 4.420 nan 0.000 0.267 50 P C 0.051 177.163 177.300 -0.313 0.000 1.205 50 P CA 0.318 63.216 63.100 -0.336 0.000 0.765 50 P CB 0.548 31.802 31.700 -0.743 0.000 0.828 51 L N 1.671 122.697 121.223 -0.327 0.000 2.515 51 L HA 0.315 4.655 4.340 -0.000 0.000 0.202 51 L C 0.238 176.504 176.870 -1.006 0.000 1.056 51 L CA 0.608 55.092 54.840 -0.593 0.000 0.847 51 L CB 0.006 41.796 42.059 -0.448 0.000 1.131 51 L HN 0.285 nan 8.230 nan 0.000 0.484 52 F N -0.587 119.170 119.950 -0.322 0.000 2.626 52 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 52 F C 0.225 175.984 175.800 -0.069 0.000 1.088 52 F CA -0.996 56.763 58.000 -0.403 0.000 0.949 52 F CB 1.792 40.039 39.000 -1.254 0.000 1.322 52 F HN -0.248 nan 8.300 nan 0.000 0.461 53 T N -2.886 111.819 114.554 0.252 0.000 2.940 53 T HA 0.355 4.705 4.350 -0.000 0.000 0.288 53 T C 0.823 175.855 174.700 0.552 0.000 1.033 53 T CA -0.081 62.214 62.100 0.324 0.000 1.033 53 T CB 1.562 70.469 68.868 0.065 0.000 1.079 53 T HN 0.690 nan 8.240 nan 0.000 0.496 54 S N 0.899 116.956 115.700 0.596 0.000 2.419 54 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 54 S C 1.777 176.579 174.600 0.337 0.000 1.016 54 S CA 0.874 59.426 58.200 0.587 0.000 0.974 54 S CB -0.613 62.903 63.200 0.528 0.000 0.786 54 S HN 0.852 nan 8.310 nan 0.000 0.492 55 K N 1.280 121.816 120.400 0.227 0.000 2.280 55 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 55 K C 0.519 177.207 176.600 0.148 0.000 1.047 55 K CA 1.556 57.910 56.287 0.112 0.000 0.942 55 K CB -0.081 32.390 32.500 -0.048 0.000 0.739 55 K HN 0.341 nan 8.250 nan 0.000 0.457 56 D N 0.418 120.962 120.400 0.240 0.000 2.395 56 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 56 D C -0.245 176.252 176.300 0.328 0.000 1.110 56 D CA 0.080 54.249 54.000 0.281 0.000 0.835 56 D CB 0.516 41.495 40.800 0.299 0.000 0.965 56 D HN 0.158 nan 8.370 nan 0.000 0.505 57 K N 1.108 121.627 120.400 0.198 0.000 2.185 57 K HA 0.300 4.620 4.320 -0.000 0.000 0.271 57 K C -0.669 175.905 176.600 -0.043 0.000 1.013 57 K CA -0.322 55.811 56.287 -0.257 0.000 0.943 57 K CB 0.553 32.791 32.500 -0.436 0.000 0.998 57 K HN -0.151 nan 8.250 nan 0.000 0.468 58 F N 0.007 119.814 119.950 -0.239 0.000 2.613 58 F HA 0.376 4.903 4.527 -0.000 0.000 0.310 58 F C -0.918 174.812 175.800 -0.117 0.000 1.085 58 F CA -1.377 56.552 58.000 -0.119 0.000 0.945 58 F CB 0.922 39.891 39.000 -0.051 0.000 1.298 58 F HN 0.319 nan 8.300 nan 0.000 0.455 59 D N 2.363 122.821 120.400 0.096 0.000 2.401 59 D HA 0.209 4.849 4.640 -0.000 0.000 0.254 59 D C -0.325 176.050 176.300 0.125 0.000 1.192 59 D CA 0.605 54.623 54.000 0.030 0.000 0.885 59 D CB 1.582 42.414 40.800 0.054 0.000 1.147 59 D HN 0.637 nan 8.370 nan 0.000 0.478 60 S N 1.806 117.516 115.700 0.016 0.000 2.638 60 S HA 0.255 4.725 4.470 -0.000 0.000 0.302 60 S C 0.208 174.889 174.600 0.135 0.000 1.096 60 S CA -0.597 57.654 58.200 0.085 0.000 0.953 60 S CB 1.640 64.802 63.200 -0.065 0.000 1.107 60 S HN 0.344 nan 8.310 nan 0.000 0.503 61 Q N 0.776 120.657 119.800 0.135 0.000 2.198 61 Q HA 0.136 4.476 4.340 -0.000 0.000 0.209 61 Q C 1.471 177.543 176.000 0.120 0.000 0.848 61 Q CA -0.015 55.898 55.803 0.184 0.000 0.974 61 Q CB -0.009 28.817 28.738 0.146 0.000 1.115 61 Q HN 0.869 nan 8.270 nan 0.000 0.494 62 C N -2.346 116.936 119.300 -0.031 0.000 2.495 62 C HA 0.403 4.862 4.460 -0.000 0.000 0.275 62 C C 1.661 176.190 174.990 -0.770 0.000 1.392 62 C CA 0.524 59.439 59.018 -0.171 0.000 1.766 62 C CB -0.601 27.156 27.740 0.029 0.000 1.933 62 C HN 0.604 nan 8.230 nan 0.000 0.519 63 G N -2.092 106.085 108.800 -1.038 0.000 2.179 63 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.220 63 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.220 63 G C -0.281 173.819 174.900 -1.333 0.000 0.990 63 G CA 0.166 44.022 45.100 -2.075 0.000 0.646 63 G HN 0.583 nan 8.290 nan 0.000 0.517 64 W N 0.442 121.554 121.300 -0.313 0.000 2.950 64 W HA 0.482 5.142 4.660 0.000 0.000 0.340 64 W C -2.275 174.183 176.519 -0.102 0.000 1.139 64 W CA -2.331 54.936 57.345 -0.130 0.000 1.188 64 W CB 1.297 30.693 29.460 -0.107 0.000 1.426 64 W HN -0.088 nan 8.180 nan 0.000 0.531 65 P HA -0.005 nan 4.420 nan 0.000 0.263 65 P C -0.217 176.867 177.300 -0.361 0.000 1.195 65 P CA 0.641 63.640 63.100 -0.169 0.000 0.762 65 P CB 0.771 32.435 31.700 -0.061 0.000 0.799 66 S N 3.006 118.245 115.700 -0.768 0.000 2.473 66 S HA 0.657 5.127 4.470 -0.000 0.000 0.307 66 S C -0.570 173.347 174.600 -1.138 0.000 1.094 66 S CA -0.285 57.430 58.200 -0.808 0.000 1.070 66 S CB 0.343 62.933 63.200 -1.016 0.000 1.019 66 S HN 0.218 nan 8.310 nan 0.000 0.480 67 F N 0.619 120.416 119.950 -0.254 0.000 2.546 67 F HA 0.369 4.896 4.527 -0.000 0.000 0.320 67 F C 1.777 177.841 175.800 0.440 0.000 1.076 67 F CA -1.015 56.999 58.000 0.023 0.000 0.928 67 F CB 1.442 40.326 39.000 -0.194 0.000 1.189 67 F HN 0.612 nan 8.300 nan 0.000 0.465 68 T N -1.980 112.956 114.554 0.637 0.000 2.985 68 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 68 T C 0.191 175.166 174.700 0.458 0.000 1.076 68 T CA 0.727 63.127 62.100 0.500 0.000 1.135 68 T CB -0.281 68.749 68.868 0.269 0.000 0.890 68 T HN 0.665 nan 8.240 nan 0.000 0.480 69 K N 0.161 120.747 120.400 0.311 0.000 2.579 69 K HA 0.593 4.913 4.320 -0.000 0.000 0.284 69 K C -3.570 172.952 176.600 -0.130 0.000 0.990 69 K CA -2.034 54.251 56.287 -0.004 0.000 0.880 69 K CB 1.477 34.013 32.500 0.059 0.000 1.488 69 K HN -0.123 nan 8.250 nan 0.000 0.425 70 P HA 0.442 nan 4.420 nan 0.000 0.286 70 P C -0.591 176.470 177.300 -0.399 0.000 1.292 70 P CA -0.812 61.907 63.100 -0.635 0.000 0.842 70 P CB 1.178 32.409 31.700 -0.782 0.000 1.207 71 I N 0.286 120.576 120.570 -0.466 0.000 2.396 71 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 71 I C 1.056 177.064 176.117 -0.181 0.000 0.999 71 I CA -0.179 60.977 61.300 -0.240 0.000 1.310 71 I CB 0.136 38.003 38.000 -0.222 0.000 1.404 71 I HN 0.569 nan 8.210 nan 0.000 0.496 72 E N 3.550 123.705 120.200 -0.074 0.000 3.900 72 E HA -0.300 4.050 4.350 -0.000 0.000 0.233 72 E C -0.094 176.459 176.600 -0.078 0.000 1.517 72 E CA 1.274 57.649 56.400 -0.042 0.000 2.421 72 E CB -0.201 29.508 29.700 0.015 0.000 2.116 72 E HN 0.677 nan 8.360 nan 0.000 0.445 73 E N 0.079 120.248 120.200 -0.053 0.000 2.368 73 E HA 0.070 4.420 4.350 -0.000 0.000 0.188 73 E C 0.683 177.239 176.600 -0.073 0.000 1.061 73 E CA 0.211 56.577 56.400 -0.056 0.000 0.933 73 E CB 0.273 29.954 29.700 -0.032 0.000 1.091 73 E HN 0.306 nan 8.360 nan 0.000 0.458 74 E N -0.011 120.124 120.200 -0.108 0.000 2.230 74 E HA -0.006 4.344 4.350 -0.000 0.000 0.192 74 E C -0.027 176.482 176.600 -0.152 0.000 0.987 74 E CA 0.328 56.656 56.400 -0.121 0.000 0.841 74 E CB 0.431 30.049 29.700 -0.137 0.000 0.783 74 E HN 0.017 nan 8.360 nan 0.000 0.481 75 V N 1.646 121.438 119.914 -0.203 0.000 2.481 75 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 75 V C -0.118 175.929 176.094 -0.078 0.000 1.042 75 V CA -0.426 61.764 62.300 -0.182 0.000 0.928 75 V CB 1.534 33.169 31.823 -0.313 0.000 0.986 75 V HN 0.073 nan 8.190 nan 0.000 0.462 76 E N 2.897 123.076 120.200 -0.036 0.000 2.266 76 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 76 E C -1.143 175.463 176.600 0.010 0.000 0.879 76 E CA -0.836 55.558 56.400 -0.010 0.000 0.762 76 E CB 2.187 31.872 29.700 -0.026 0.000 1.199 76 E HN 0.696 nan 8.360 nan 0.000 0.422 77 E N 2.668 122.881 120.200 0.022 0.000 2.277 77 E HA 0.414 4.764 4.350 -0.000 0.000 0.274 77 E C -0.599 175.989 176.600 -0.021 0.000 1.022 77 E CA -0.625 55.776 56.400 0.002 0.000 0.853 77 E CB 2.079 31.786 29.700 0.012 0.000 1.086 77 E HN 0.324 nan 8.360 nan 0.000 0.397 78 K N 2.252 122.628 120.400 -0.039 0.000 2.550 78 K HA 0.182 4.502 4.320 -0.000 0.000 0.252 78 K C -0.813 175.770 176.600 -0.027 0.000 0.943 78 K CA -0.748 55.520 56.287 -0.031 0.000 0.806 78 K CB 1.845 34.325 32.500 -0.032 0.000 1.289 78 K HN 0.429 nan 8.250 nan 0.000 0.435 79 L N 3.327 124.540 121.223 -0.016 0.000 2.559 79 L HA 0.081 4.420 4.340 -0.000 0.000 0.282 79 L C -0.725 176.148 176.870 0.004 0.000 1.232 79 L CA 1.375 56.211 54.840 -0.007 0.000 0.885 79 L CB 0.458 42.514 42.059 -0.006 0.000 1.131 79 L HN 0.818 nan 8.230 nan 0.000 0.498 80 D N 2.637 123.052 120.400 0.025 0.000 2.375 80 D HA 0.144 4.783 4.640 -0.000 0.000 0.259 80 D C 0.744 177.066 176.300 0.035 0.000 1.235 80 D CA -0.277 53.751 54.000 0.048 0.000 0.924 80 D CB 0.935 41.819 40.800 0.140 0.000 1.143 80 D HN 0.600 nan 8.370 nan 0.000 0.529 81 T N -0.503 114.055 114.554 0.007 0.000 3.235 81 T HA 0.161 4.511 4.350 -0.000 0.000 0.251 81 T C 0.929 175.618 174.700 -0.018 0.000 1.060 81 T CA -0.369 61.732 62.100 0.001 0.000 0.949 81 T CB -0.397 68.469 68.868 -0.004 0.000 1.020 81 T HN 0.217 nan 8.240 nan 0.000 0.564 82 S N 1.039 116.711 115.700 -0.046 0.000 2.617 82 S HA 0.149 4.619 4.470 -0.000 0.000 0.259 82 S C 0.362 174.911 174.600 -0.086 0.000 1.301 82 S CA -0.487 57.620 58.200 -0.154 0.000 0.984 82 S CB -0.157 62.854 63.200 -0.314 0.000 0.954 82 S HN 0.538 nan 8.310 nan 0.000 0.572 83 H N -0.162 118.910 119.070 0.003 0.000 2.781 83 H HA -0.206 4.349 4.556 -0.000 0.000 0.301 83 H C 1.426 176.754 175.328 0.000 0.000 1.124 83 H CA 1.175 57.223 56.048 -0.000 0.000 1.154 83 H CB -1.966 27.794 29.762 -0.005 0.000 1.355 83 H HN 1.610 nan 8.280 nan 0.000 0.385 84 G N -0.832 108.012 108.800 0.073 0.000 2.168 84 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 84 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 84 G C 0.489 175.416 174.900 0.045 0.000 0.977 84 G CA 1.137 46.267 45.100 0.050 0.000 0.659 84 G HN 0.676 nan 8.290 nan 0.000 0.533 85 M N -1.674 117.959 119.600 0.053 0.000 2.792 85 M HA 0.847 5.327 4.480 -0.000 0.000 0.290 85 M C -0.305 176.014 176.300 0.032 0.000 1.155 85 M CA -1.218 54.107 55.300 0.041 0.000 0.781 85 M CB 1.535 34.162 32.600 0.045 0.000 1.741 85 M HN -0.083 nan 8.290 nan 0.000 0.473 86 I N 1.390 121.977 120.570 0.029 0.000 2.466 86 I HA 0.466 4.636 4.170 -0.000 0.000 0.279 86 I C -0.952 175.177 176.117 0.020 0.000 1.033 86 I CA -0.482 60.831 61.300 0.022 0.000 1.123 86 I CB 1.170 39.181 38.000 0.018 0.000 1.237 86 I HN 0.693 nan 8.210 nan 0.000 0.460 87 R N 3.063 123.572 120.500 0.017 0.000 2.888 87 R HA 0.705 5.044 4.340 -0.000 0.000 0.264 87 R C -0.975 175.333 176.300 0.014 0.000 1.045 87 R CA -1.029 55.064 56.100 -0.011 0.000 0.962 87 R CB 1.850 32.101 30.300 -0.081 0.000 1.210 87 R HN 0.218 nan 8.270 nan 0.000 0.479 88 T N 1.226 115.751 114.554 -0.048 0.000 2.756 88 T HA 0.156 4.506 4.350 -0.000 0.000 0.290 88 T C -0.353 174.319 174.700 -0.047 0.000 0.985 88 T CA -0.560 61.505 62.100 -0.059 0.000 0.955 88 T CB 1.089 69.874 68.868 -0.139 0.000 0.930 88 T HN 0.488 nan 8.240 nan 0.000 0.451 89 E N 2.798 122.952 120.200 -0.078 0.000 2.318 89 E HA 0.492 4.842 4.350 -0.000 0.000 0.265 89 E C -0.781 175.671 176.600 -0.246 0.000 1.069 89 E CA -0.832 55.362 56.400 -0.342 0.000 0.893 89 E CB 0.824 30.381 29.700 -0.237 0.000 1.076 89 E HN 0.445 nan 8.360 nan 0.000 0.414 90 V N 1.619 121.349 119.914 -0.307 0.000 2.588 90 V HA 0.676 4.796 4.120 -0.000 0.000 0.304 90 V C -0.525 175.458 176.094 -0.185 0.000 1.042 90 V CA -1.045 61.172 62.300 -0.139 0.000 0.877 90 V CB 1.376 33.208 31.823 0.016 0.000 0.996 90 V HN 0.662 nan 8.190 nan 0.000 0.425 91 R N 2.120 122.558 120.500 -0.104 0.000 2.837 91 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 91 R C -0.488 175.770 176.300 -0.070 0.000 0.993 91 R CA -0.540 55.500 56.100 -0.100 0.000 0.931 91 R CB 2.225 32.484 30.300 -0.067 0.000 1.206 91 R HN 0.897 nan 8.270 nan 0.000 0.474 92 S N 0.339 115.999 115.700 -0.066 0.000 2.545 92 S HA 0.205 4.675 4.470 -0.000 0.000 0.275 92 S C 0.969 175.536 174.600 -0.056 0.000 1.299 92 S CA -0.762 57.396 58.200 -0.070 0.000 1.048 92 S CB 2.351 65.515 63.200 -0.061 0.000 0.938 92 S HN 0.757 nan 8.310 nan 0.000 0.496 93 R N 1.979 122.444 120.500 -0.058 0.000 2.061 93 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 93 R C 1.875 178.151 176.300 -0.039 0.000 1.140 93 R CA 2.015 58.089 56.100 -0.045 0.000 0.940 93 R CB -1.168 29.106 30.300 -0.044 0.000 0.839 93 R HN 0.803 nan 8.270 nan 0.000 0.429 94 T N 0.617 115.148 114.554 -0.039 0.000 2.580 94 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 94 T C 1.719 176.399 174.700 -0.033 0.000 1.063 94 T CA 1.842 63.922 62.100 -0.034 0.000 1.170 94 T CB -0.383 68.468 68.868 -0.029 0.000 0.863 94 T HN 0.508 nan 8.240 nan 0.000 0.418 95 A N 0.471 123.273 122.820 -0.031 0.000 2.169 95 A HA 0.177 4.497 4.320 -0.000 0.000 0.212 95 A C 1.100 178.667 177.584 -0.028 0.000 1.153 95 A CA 1.152 53.173 52.037 -0.027 0.000 0.756 95 A CB -0.440 18.549 19.000 -0.019 0.000 0.813 95 A HN 0.589 nan 8.150 nan 0.000 0.471 96 D N -0.868 119.513 120.400 -0.031 0.000 2.772 96 D HA -0.155 4.485 4.640 -0.000 0.000 0.233 96 D C 0.007 176.293 176.300 -0.023 0.000 1.143 96 D CA 1.015 54.999 54.000 -0.028 0.000 0.700 96 D CB -1.570 39.214 40.800 -0.026 0.000 1.076 96 D HN 0.354 nan 8.370 nan 0.000 0.430 97 S N 0.078 115.764 115.700 -0.024 0.000 2.499 97 S HA 0.223 4.692 4.470 -0.000 0.000 0.279 97 S C -0.332 174.261 174.600 -0.011 0.000 1.219 97 S CA -0.724 57.468 58.200 -0.013 0.000 1.062 97 S CB 0.804 63.997 63.200 -0.011 0.000 0.978 97 S HN 0.357 nan 8.310 nan 0.000 0.489 98 H N 6.239 125.269 119.070 -0.066 0.000 2.955 98 H HA 0.191 4.747 4.556 -0.000 0.000 0.290 98 H C 0.422 175.714 175.328 -0.059 0.000 1.047 98 H CA 0.107 56.108 56.048 -0.078 0.000 1.484 98 H CB 0.375 30.083 29.762 -0.090 0.000 1.501 98 H HN 0.694 nan 8.280 nan 0.000 0.521 99 L N 4.158 125.020 121.223 -0.603 0.000 2.200 99 L HA 0.280 4.620 4.340 -0.000 0.000 0.200 99 L C 1.507 178.074 176.870 -0.506 0.000 1.072 99 L CA 0.776 55.390 54.840 -0.377 0.000 0.787 99 L CB 0.043 42.031 42.059 -0.118 0.000 0.957 99 L HN 0.817 nan 8.230 nan 0.000 0.459 100 G N -2.077 106.288 108.800 -0.725 0.000 2.564 100 G HA2 0.179 4.139 3.960 -0.000 0.000 0.139 100 G HA3 0.179 4.139 3.960 -0.000 0.000 0.139 100 G C -1.674 172.904 174.900 -0.537 0.000 1.147 100 G CA -0.687 44.145 45.100 -0.446 0.000 1.031 100 G HN 0.165 nan 8.290 nan 0.000 0.482 101 H N -1.828 117.129 119.070 -0.187 0.000 2.946 101 H HA 0.704 5.260 4.556 -0.000 0.000 0.365 101 H C -0.643 174.395 175.328 -0.483 0.000 1.197 101 H CA -0.581 55.256 56.048 -0.351 0.000 1.131 101 H CB 2.225 31.687 29.762 -0.500 0.000 1.849 101 H HN 0.427 nan 8.280 nan 0.000 0.555 102 V N 1.849 121.422 119.914 -0.568 0.000 2.581 102 V HA 0.472 4.592 4.120 -0.000 0.000 0.303 102 V C -0.845 174.782 176.094 -0.778 0.000 1.041 102 V CA -0.690 61.227 62.300 -0.638 0.000 0.907 102 V CB 0.869 32.257 31.823 -0.724 0.000 0.994 102 V HN 0.495 nan 8.190 nan 0.000 0.442 103 F N 1.092 120.980 119.950 -0.103 0.000 2.577 103 F HA 0.489 5.016 4.527 -0.000 0.000 0.318 103 F C 0.941 176.722 175.800 -0.031 0.000 1.065 103 F CA -0.848 57.129 58.000 -0.039 0.000 0.929 103 F CB 1.798 40.801 39.000 0.005 0.000 1.237 103 F HN 0.321 nan 8.300 nan 0.000 0.468 104 N N 1.548 120.345 118.700 0.162 0.000 2.410 104 N HA -0.003 4.737 4.740 -0.000 0.000 0.231 104 N C -0.067 175.501 175.510 0.096 0.000 1.172 104 N CA 0.301 53.407 53.050 0.092 0.000 0.849 104 N CB -0.146 38.374 38.487 0.056 0.000 1.116 104 N HN 0.617 nan 8.380 nan 0.000 0.485 105 D N -1.933 118.546 120.400 0.132 0.000 2.538 105 D HA 0.085 4.725 4.640 -0.000 0.000 0.231 105 D C 0.821 177.165 176.300 0.074 0.000 1.229 105 D CA -0.502 53.550 54.000 0.086 0.000 0.828 105 D CB -0.343 40.500 40.800 0.072 0.000 1.035 105 D HN -0.034 nan 8.370 nan 0.000 0.495 106 G N 1.497 110.344 108.800 0.078 0.000 2.569 106 G HA2 0.320 4.280 3.960 -0.000 0.000 0.249 106 G HA3 0.320 4.280 3.960 -0.000 0.000 0.249 106 G C -1.719 173.101 174.900 -0.133 0.000 1.216 106 G CA -1.192 43.908 45.100 -0.001 0.000 0.845 106 G HN 0.014 nan 8.290 nan 0.000 0.568 107 P HA 0.133 nan 4.420 nan 0.000 0.249 107 P C 1.085 178.279 177.300 -0.176 0.000 1.686 107 P CA 0.708 63.635 63.100 -0.288 0.000 0.873 107 P CB -0.596 30.820 31.700 -0.474 0.000 1.828 108 G N 2.824 111.566 108.800 -0.097 0.000 2.977 108 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.308 108 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.308 108 G C -1.841 173.036 174.900 -0.039 0.000 1.491 108 G CA -0.454 44.618 45.100 -0.046 0.000 0.971 108 G HN 0.154 nan 8.290 nan 0.000 0.557 109 P HA 0.009 nan 4.420 nan 0.000 0.220 109 P C 1.428 178.739 177.300 0.017 0.000 1.152 109 P CA 1.538 64.641 63.100 0.005 0.000 0.812 109 P CB -0.101 31.607 31.700 0.013 0.000 0.792 110 N N -1.391 117.330 118.700 0.035 0.000 2.398 110 N HA 0.106 4.846 4.740 -0.000 0.000 0.188 110 N C 1.309 176.848 175.510 0.048 0.000 1.122 110 N CA 0.728 53.809 53.050 0.052 0.000 0.866 110 N CB -1.146 37.392 38.487 0.085 0.000 0.970 110 N HN 0.052 nan 8.380 nan 0.000 0.462 111 G N -0.222 108.594 108.800 0.028 0.000 2.200 111 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 111 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 111 G C -0.177 174.752 174.900 0.049 0.000 0.993 111 G CA 0.653 45.765 45.100 0.021 0.000 0.701 111 G HN 0.365 nan 8.290 nan 0.000 0.524 112 L N -0.958 120.316 121.223 0.085 0.000 2.379 112 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 112 L C 0.943 177.929 176.870 0.192 0.000 1.084 112 L CA -0.876 54.026 54.840 0.102 0.000 0.802 112 L CB 1.497 43.630 42.059 0.123 0.000 1.175 112 L HN 0.188 nan 8.230 nan 0.000 0.448 113 R N 1.572 122.186 120.500 0.189 0.000 2.467 113 R HA 0.286 4.626 4.340 -0.000 0.000 0.299 113 R C -1.710 174.741 176.300 0.252 0.000 1.120 113 R CA -0.578 55.751 56.100 0.382 0.000 0.940 113 R CB 0.643 31.212 30.300 0.447 0.000 1.161 113 R HN 0.395 nan 8.270 nan 0.000 0.506 114 Y N 3.259 123.726 120.300 0.278 0.000 2.539 114 Y HA 0.148 4.697 4.550 -0.000 0.000 0.352 114 Y C 0.412 176.374 175.900 0.104 0.000 1.004 114 Y CA -0.197 58.008 58.100 0.175 0.000 1.278 114 Y CB 0.929 39.517 38.460 0.213 0.000 1.136 114 Y HN 0.468 nan 8.280 nan 0.000 0.528 115 C N 7.406 126.828 119.300 0.204 0.000 2.200 115 C HA 0.581 5.041 4.460 -0.000 0.000 0.328 115 C C -0.453 174.566 174.990 0.048 0.000 1.148 115 C CA -0.812 58.302 59.018 0.161 0.000 1.624 115 C CB -2.247 25.673 27.740 0.300 0.000 2.167 115 C HN 0.556 nan 8.230 nan 0.000 0.484 116 I N 5.728 126.313 120.570 0.026 0.000 2.562 116 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 116 I C 0.188 176.331 176.117 0.044 0.000 1.003 116 I CA -0.515 60.774 61.300 -0.018 0.000 1.127 116 I CB 1.189 39.124 38.000 -0.108 0.000 1.304 116 I HN 0.593 nan 8.210 nan 0.000 0.446 117 N N 2.843 121.554 118.700 0.017 0.000 2.514 117 N HA 0.136 4.876 4.740 -0.000 0.000 0.277 117 N C 0.834 176.464 175.510 0.200 0.000 1.126 117 N CA -0.126 52.989 53.050 0.108 0.000 0.978 117 N CB 1.498 40.027 38.487 0.070 0.000 1.106 117 N HN 0.479 nan 8.380 nan 0.000 0.461 118 S N 1.765 117.625 115.700 0.268 0.000 2.382 118 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 118 S C 1.980 176.732 174.600 0.252 0.000 1.027 118 S CA 1.137 59.537 58.200 0.333 0.000 0.991 118 S CB -0.128 63.161 63.200 0.148 0.000 0.823 118 S HN 0.766 nan 8.310 nan 0.000 0.469 119 A N 0.995 123.917 122.820 0.169 0.000 2.139 119 A HA 0.051 4.371 4.320 -0.000 0.000 0.221 119 A C 1.985 179.654 177.584 0.142 0.000 1.159 119 A CA 1.619 53.738 52.037 0.137 0.000 0.662 119 A CB -0.586 18.484 19.000 0.117 0.000 0.796 119 A HN 0.540 nan 8.150 nan 0.000 0.463 120 A N -1.383 121.528 122.820 0.153 0.000 2.348 120 A HA 0.581 4.900 4.320 -0.000 0.000 0.224 120 A C 0.522 178.200 177.584 0.157 0.000 1.227 120 A CA -0.205 51.907 52.037 0.124 0.000 0.885 120 A CB -0.005 19.044 19.000 0.082 0.000 0.933 120 A HN 0.376 nan 8.150 nan 0.000 0.506 121 L N -1.216 120.152 121.223 0.243 0.000 2.323 121 L HA 0.662 5.002 4.340 -0.000 0.000 0.265 121 L C 0.009 177.074 176.870 0.325 0.000 1.012 121 L CA -0.999 54.009 54.840 0.280 0.000 0.820 121 L CB 1.885 44.167 42.059 0.372 0.000 1.334 121 L HN 0.192 nan 8.230 nan 0.000 0.427 122 R N 1.194 121.807 120.500 0.188 0.000 2.500 122 R HA 0.355 4.695 4.340 -0.000 0.000 0.299 122 R C -1.492 174.776 176.300 -0.054 0.000 1.038 122 R CA -0.541 55.646 56.100 0.145 0.000 0.903 122 R CB 1.228 31.576 30.300 0.081 0.000 1.177 122 R HN 0.464 nan 8.270 nan 0.000 0.455 123 F N 4.875 124.634 119.950 -0.318 0.000 2.484 123 F HA 0.326 4.853 4.527 -0.000 0.000 0.360 123 F C -0.766 174.813 175.800 -0.368 0.000 1.101 123 F CA 0.160 57.795 58.000 -0.608 0.000 1.251 123 F CB 0.986 39.484 39.000 -0.835 0.000 1.132 123 F HN 0.146 nan 8.300 nan 0.000 0.570 124 V N 8.019 127.142 119.914 -1.318 0.000 2.409 124 V HA 0.316 4.436 4.120 -0.000 0.000 0.290 124 V C -2.256 172.989 176.094 -1.414 0.000 1.017 124 V CA -1.955 59.714 62.300 -1.053 0.000 0.841 124 V CB 1.452 32.773 31.823 -0.836 0.000 1.003 124 V HN 0.657 nan 8.190 nan 0.000 0.426 125 P HA 0.106 nan 4.420 nan 0.000 0.269 125 P C 0.803 177.652 177.300 -0.751 0.000 1.209 125 P CA -0.186 62.410 63.100 -0.841 0.000 0.776 125 P CB 0.817 32.088 31.700 -0.714 0.000 0.876 126 K N 3.050 123.101 120.400 -0.583 0.000 2.074 126 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 126 K C 1.356 177.721 176.600 -0.391 0.000 1.048 126 K CA 1.904 57.819 56.287 -0.619 0.000 0.926 126 K CB -0.463 31.669 32.500 -0.612 0.000 0.713 126 K HN 0.657 nan 8.250 nan 0.000 0.444 127 H N -1.125 117.821 119.070 -0.206 0.000 2.562 127 H HA 0.138 4.694 4.556 -0.000 0.000 0.272 127 H C 0.948 176.212 175.328 -0.106 0.000 1.019 127 H CA 0.419 56.393 56.048 -0.123 0.000 1.160 127 H CB 0.272 29.989 29.762 -0.075 0.000 1.334 127 H HN 0.101 nan 8.280 nan 0.000 0.611 128 K N -0.039 120.105 120.400 -0.426 0.000 2.502 128 K HA 0.166 4.485 4.320 -0.000 0.000 0.211 128 K C 1.591 178.092 176.600 -0.166 0.000 1.259 128 K CA 0.020 56.146 56.287 -0.269 0.000 0.983 128 K CB 0.548 32.823 32.500 -0.374 0.000 1.054 128 K HN 0.259 nan 8.250 nan 0.000 0.572 129 L N 1.629 122.724 121.223 -0.214 0.000 1.991 129 L HA -0.301 4.039 4.340 -0.000 0.000 0.221 129 L C 2.625 179.529 176.870 0.056 0.000 1.079 129 L CA 1.892 56.681 54.840 -0.085 0.000 0.778 129 L CB -0.514 41.453 42.059 -0.154 0.000 0.893 129 L HN 0.194 nan 8.230 nan 0.000 0.437 130 K N 0.070 120.479 120.400 0.015 0.000 2.009 130 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 130 K C 2.086 178.701 176.600 0.025 0.000 1.049 130 K CA 1.892 58.198 56.287 0.032 0.000 0.929 130 K CB -0.142 32.369 32.500 0.019 0.000 0.714 130 K HN 0.263 nan 8.250 nan 0.000 0.440 131 E N 0.581 120.789 120.200 0.013 0.000 2.114 131 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 131 E C 0.812 177.421 176.600 0.015 0.000 1.008 131 E CA 1.658 58.064 56.400 0.011 0.000 0.810 131 E CB 0.088 29.793 29.700 0.007 0.000 0.739 131 E HN 0.418 nan 8.360 nan 0.000 0.456 132 E N -1.133 119.092 120.200 0.041 0.000 2.437 132 E HA 0.131 4.481 4.350 -0.000 0.000 0.189 132 E C 0.500 177.087 176.600 -0.022 0.000 1.054 132 E CA 0.324 56.757 56.400 0.056 0.000 0.874 132 E CB 0.762 30.546 29.700 0.139 0.000 1.011 132 E HN 0.423 nan 8.360 nan 0.000 0.474 133 G N 1.346 110.124 108.800 -0.036 0.000 2.204 133 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 133 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 133 G C -0.074 174.673 174.900 -0.256 0.000 1.062 133 G CA -0.176 44.838 45.100 -0.144 0.000 0.798 133 G HN 0.388 nan 8.290 nan 0.000 0.496 134 Y N -0.943 119.381 120.300 0.039 0.000 2.706 134 Y HA 0.341 4.891 4.550 -0.000 0.000 0.255 134 Y C 1.860 177.846 175.900 0.143 0.000 1.163 134 Y CA 0.307 58.488 58.100 0.135 0.000 1.174 134 Y CB 0.638 39.138 38.460 0.066 0.000 1.200 134 Y HN 0.397 nan 8.280 nan 0.000 0.544 135 E N 1.224 121.519 120.200 0.158 0.000 2.108 135 E HA -0.264 4.086 4.350 -0.000 0.000 0.203 135 E C 2.093 178.761 176.600 0.113 0.000 1.022 135 E CA 2.338 58.802 56.400 0.108 0.000 0.823 135 E CB -0.080 29.649 29.700 0.047 0.000 0.744 135 E HN 0.358 nan 8.360 nan 0.000 0.456 136 S N -1.413 114.309 115.700 0.038 0.000 2.520 136 S HA -0.187 4.283 4.470 -0.000 0.000 0.249 136 S C 1.212 175.723 174.600 -0.149 0.000 0.983 136 S CA 1.241 59.380 58.200 -0.103 0.000 0.958 136 S CB -0.437 62.593 63.200 -0.284 0.000 0.750 136 S HN 0.448 nan 8.310 nan 0.000 0.527 137 Y N -0.406 119.999 120.300 0.175 0.000 2.430 137 Y HA 0.468 5.018 4.550 -0.000 0.000 0.254 137 Y C 1.726 177.657 175.900 0.052 0.000 1.088 137 Y CA -0.899 57.245 58.100 0.074 0.000 1.267 137 Y CB -0.047 38.480 38.460 0.111 0.000 1.204 137 Y HN 0.156 nan 8.280 nan 0.000 0.515 138 L N 0.764 122.142 121.223 0.259 0.000 2.263 138 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 138 L C 2.410 179.444 176.870 0.273 0.000 1.111 138 L CA 1.993 56.969 54.840 0.227 0.000 0.773 138 L CB -0.210 41.930 42.059 0.134 0.000 0.906 138 L HN 0.546 nan 8.230 nan 0.000 0.439 139 H N -1.721 117.472 119.070 0.205 0.000 2.491 139 H HA -0.129 4.427 4.556 -0.000 0.000 0.290 139 H C 1.868 177.270 175.328 0.124 0.000 1.050 139 H CA 0.980 57.109 56.048 0.135 0.000 1.309 139 H CB -0.612 29.187 29.762 0.062 0.000 1.392 139 H HN 0.313 nan 8.280 nan 0.000 0.554 140 L N -0.500 120.453 121.223 -0.450 0.000 2.549 140 L HA 0.036 4.376 4.340 -0.000 0.000 0.229 140 L C -0.111 176.466 176.870 -0.488 0.000 1.158 140 L CA 0.254 54.801 54.840 -0.488 0.000 0.842 140 L CB -0.285 41.386 42.059 -0.646 0.000 0.952 140 L HN 0.164 nan 8.230 nan 0.000 0.452 141 F N 0.000 119.935 119.950 -0.025 0.000 2.286 141 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 141 F CA 0.000 58.009 58.000 0.015 0.000 1.383 141 F CB 0.000 39.007 39.000 0.011 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574