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 1uzd_1_W DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFATDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCRDP MQVLREIVAC TKAFPDAYVR DATA SEQUENCE LVAFDNQKQV QIMGFLVQRP KXXXXXQPAN KRSV 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 M N 2.751 122.389 119.600 0.065 0.000 2.472 2 M HA 0.617 5.097 4.480 0.000 0.000 0.331 2 M C -0.486 175.879 176.300 0.107 0.000 1.170 2 M CA -0.853 54.493 55.300 0.078 0.000 1.009 2 M CB 1.845 34.499 32.600 0.089 0.000 1.672 2 M HN 0.448 nan 8.290 nan 0.000 0.453 3 V N 2.302 122.273 119.914 0.096 0.000 2.383 3 V HA 0.234 4.354 4.120 0.000 0.000 0.275 3 V C -0.330 175.863 176.094 0.165 0.000 1.036 3 V CA -0.845 61.527 62.300 0.120 0.000 0.889 3 V CB 1.395 33.260 31.823 0.071 0.000 0.985 3 V HN 0.803 nan 8.190 nan 0.000 0.459 4 W N 4.584 125.894 121.300 0.016 0.000 2.368 4 W HA 0.115 4.775 4.660 0.000 0.000 0.316 4 W C 0.540 177.066 176.519 0.011 0.000 1.375 4 W CA 0.066 57.423 57.345 0.020 0.000 1.261 4 W CB 1.073 30.553 29.460 0.033 0.000 1.298 4 W HN 0.609 nan 8.180 nan 0.000 0.539 5 T N 8.171 122.525 114.554 -0.334 0.000 2.870 5 T HA 0.093 4.443 4.350 0.000 0.000 0.300 5 T C -0.907 173.696 174.700 -0.161 0.000 0.989 5 T CA -1.243 60.730 62.100 -0.212 0.000 1.139 5 T CB 1.278 70.007 68.868 -0.232 0.000 0.920 5 T HN 0.394 nan 8.240 nan 0.000 0.537 6 P HA 0.114 nan 4.420 nan 0.000 0.240 6 P C 0.037 177.309 177.300 -0.047 0.000 1.190 6 P CA 0.167 63.261 63.100 -0.010 0.000 0.781 6 P CB 0.179 31.888 31.700 0.015 0.000 0.931 7 V N 1.063 120.936 119.914 -0.068 0.000 2.713 7 V HA 0.289 4.409 4.120 0.000 0.000 0.307 7 V C 0.573 176.616 176.094 -0.084 0.000 1.052 7 V CA -0.933 61.330 62.300 -0.062 0.000 0.967 7 V CB 1.198 32.990 31.823 -0.051 0.000 1.019 7 V HN -0.039 nan 8.190 nan 0.000 0.459 8 N N 3.179 121.842 118.700 -0.062 0.000 2.439 8 N HA 0.157 4.897 4.740 0.000 0.000 0.243 8 N C -0.132 175.343 175.510 -0.058 0.000 1.088 8 N CA 0.348 53.370 53.050 -0.046 0.000 0.940 8 N CB 0.035 38.516 38.487 -0.009 0.000 1.180 8 N HN 0.837 nan 8.380 nan 0.000 0.505 9 N N 2.545 121.193 118.700 -0.087 0.000 2.497 9 N HA 0.062 4.802 4.740 0.000 0.000 0.284 9 N C -0.688 174.764 175.510 -0.097 0.000 1.459 9 N CA -0.407 52.578 53.050 -0.109 0.000 0.899 9 N CB 0.287 38.672 38.487 -0.171 0.000 1.316 9 N HN 0.236 nan 8.380 nan 0.000 0.500 10 K N 0.972 121.304 120.400 -0.113 0.000 2.436 10 K HA 0.114 4.434 4.320 0.000 0.000 0.275 10 K C 0.189 176.664 176.600 -0.209 0.000 0.999 10 K CA 0.356 56.495 56.287 -0.246 0.000 0.980 10 K CB 0.887 33.145 32.500 -0.403 0.000 0.919 10 K HN 0.236 nan 8.250 nan 0.000 0.484 11 M N 1.622 121.033 119.600 -0.315 0.000 2.821 11 M HA 0.392 4.872 4.480 0.000 0.000 0.304 11 M C -0.148 175.882 176.300 -0.450 0.000 1.233 11 M CA -0.537 54.644 55.300 -0.199 0.000 0.851 11 M CB 0.788 33.387 32.600 -0.002 0.000 1.723 11 M HN 0.438 nan 8.290 nan 0.000 0.493 12 F N 0.061 120.122 119.950 0.184 0.000 2.677 12 F HA 0.243 4.770 4.527 0.000 0.000 0.388 12 F C 0.475 176.326 175.800 0.084 0.000 1.400 12 F CA -0.269 57.818 58.000 0.146 0.000 1.162 12 F CB 0.504 39.602 39.000 0.163 0.000 1.135 12 F HN 0.496 nan 8.300 nan 0.000 0.516 13 E N -0.835 119.466 120.200 0.168 0.000 3.295 13 E HA -0.226 4.124 4.350 0.000 0.000 0.276 13 E C 0.013 176.667 176.600 0.090 0.000 1.444 13 E CA 1.118 57.567 56.400 0.082 0.000 1.960 13 E CB -1.114 28.577 29.700 -0.015 0.000 1.995 13 E HN 0.207 nan 8.360 nan 0.000 0.507 14 T N 1.066 115.588 114.554 -0.053 0.000 2.866 14 T HA 0.184 4.534 4.350 0.000 0.000 0.293 14 T C 1.011 175.610 174.700 -0.168 0.000 1.005 14 T CA 1.332 63.276 62.100 -0.260 0.000 1.162 14 T CB -0.562 67.978 68.868 -0.545 0.000 0.968 14 T HN 0.455 nan 8.240 nan 0.000 0.530 15 F N -0.119 119.913 119.950 0.137 0.000 2.544 15 F HA -0.312 4.215 4.527 0.000 0.000 0.389 15 F C 2.019 177.923 175.800 0.174 0.000 0.588 15 F CA 0.447 58.514 58.000 0.112 0.000 1.461 15 F CB -2.079 36.925 39.000 0.008 0.000 1.995 15 F HN 0.672 nan 8.300 nan 0.000 0.282 16 S N -0.549 115.381 115.700 0.382 0.000 2.515 16 S HA -0.086 4.384 4.470 0.000 0.000 0.231 16 S C 0.967 175.689 174.600 0.204 0.000 0.987 16 S CA 1.031 59.416 58.200 0.307 0.000 0.936 16 S CB -0.411 62.982 63.200 0.322 0.000 0.766 16 S HN 0.517 nan 8.310 nan 0.000 0.528 17 Y N 1.406 121.825 120.300 0.199 0.000 2.466 17 Y HA 0.490 5.040 4.550 0.000 0.000 0.272 17 Y C 0.860 176.856 175.900 0.160 0.000 1.169 17 Y CA -0.526 57.688 58.100 0.190 0.000 1.285 17 Y CB -0.064 38.488 38.460 0.154 0.000 1.078 17 Y HN 0.235 nan 8.280 nan 0.000 0.523 18 L N 1.179 122.556 121.223 0.258 0.000 2.400 18 L HA 0.370 4.710 4.340 0.000 0.000 0.264 18 L C -1.923 175.005 176.870 0.097 0.000 1.061 18 L CA -2.294 52.635 54.840 0.149 0.000 0.799 18 L CB 0.385 42.499 42.059 0.092 0.000 1.240 18 L HN -0.124 nan 8.230 nan 0.000 0.461 19 P HA 0.123 nan 4.420 nan 0.000 0.267 19 P C -2.522 174.792 177.300 0.024 0.000 1.200 19 P CA -0.942 62.177 63.100 0.031 0.000 0.772 19 P CB -0.615 31.091 31.700 0.010 0.000 0.855 20 P HA 0.040 nan 4.420 nan 0.000 0.265 20 P C -0.089 177.214 177.300 0.004 0.000 1.187 20 P CA 0.337 63.458 63.100 0.035 0.000 0.766 20 P CB 0.229 31.948 31.700 0.032 0.000 0.820 21 L N 2.404 123.628 121.223 0.002 0.000 2.455 21 L HA 0.116 4.456 4.340 0.000 0.000 0.272 21 L C 1.466 178.324 176.870 -0.020 0.000 1.174 21 L CA -0.194 54.618 54.840 -0.046 0.000 0.869 21 L CB -0.164 41.846 42.059 -0.081 0.000 1.130 21 L HN 0.484 nan 8.230 nan 0.000 0.474 22 T N -1.888 112.643 114.554 -0.038 0.000 2.766 22 T HA 0.045 4.395 4.350 0.000 0.000 0.295 22 T C 0.855 175.548 174.700 -0.012 0.000 1.024 22 T CA -0.783 61.304 62.100 -0.022 0.000 1.018 22 T CB 1.084 69.934 68.868 -0.030 0.000 1.002 22 T HN 0.498 nan 8.240 nan 0.000 0.532 23 D N -0.040 120.359 120.400 -0.002 0.000 2.149 23 D HA -0.116 4.524 4.640 0.000 0.000 0.198 23 D C 1.836 178.139 176.300 0.005 0.000 0.990 23 D CA 1.416 55.422 54.000 0.010 0.000 0.839 23 D CB -0.201 40.603 40.800 0.007 0.000 0.948 23 D HN 0.883 nan 8.370 nan 0.000 0.460 24 E N 0.319 120.513 120.200 -0.010 0.000 2.106 24 E HA -0.168 4.182 4.350 0.000 0.000 0.192 24 E C 1.912 178.493 176.600 -0.032 0.000 0.984 24 E CA 0.702 57.093 56.400 -0.016 0.000 0.806 24 E CB 0.158 29.845 29.700 -0.022 0.000 0.750 24 E HN 0.297 nan 8.360 nan 0.000 0.458 25 Q N 0.102 119.868 119.800 -0.057 0.000 2.083 25 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 25 Q C 2.282 178.219 176.000 -0.105 0.000 0.969 25 Q CA 1.274 57.011 55.803 -0.110 0.000 0.838 25 Q CB 0.015 28.659 28.738 -0.157 0.000 0.900 25 Q HN 0.369 nan 8.270 nan 0.000 0.436 26 I N 0.642 121.190 120.570 -0.036 0.000 2.179 26 I HA -0.299 3.871 4.170 0.000 0.000 0.242 26 I C 2.404 178.582 176.117 0.102 0.000 1.088 26 I CA 1.065 62.407 61.300 0.070 0.000 1.357 26 I CB -0.402 37.693 38.000 0.159 0.000 1.051 26 I HN 0.166 nan 8.210 nan 0.000 0.409 27 A N 0.633 123.490 122.820 0.062 0.000 1.978 27 A HA -0.201 4.119 4.320 0.000 0.000 0.220 27 A C 2.502 180.123 177.584 0.062 0.000 1.170 27 A CA 1.970 54.045 52.037 0.063 0.000 0.636 27 A CB -0.805 18.217 19.000 0.038 0.000 0.810 27 A HN 0.463 nan 8.150 nan 0.000 0.448 28 A N -1.319 121.516 122.820 0.025 0.000 1.930 28 A HA -0.126 4.194 4.320 0.000 0.000 0.217 28 A C 2.106 179.729 177.584 0.065 0.000 1.175 28 A CA 1.503 53.551 52.037 0.018 0.000 0.627 28 A CB -0.384 18.590 19.000 -0.042 0.000 0.815 28 A HN 0.475 nan 8.150 nan 0.000 0.443 29 Q N -0.119 119.719 119.800 0.064 0.000 2.084 29 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 29 Q C 2.331 178.521 176.000 0.317 0.000 0.978 29 Q CA 1.579 57.496 55.803 0.191 0.000 0.844 29 Q CB -0.906 27.917 28.738 0.142 0.000 0.898 29 Q HN 0.479 nan 8.270 nan 0.000 0.426 30 V N 2.074 122.138 119.914 0.251 0.000 2.287 30 V HA -0.252 3.869 4.120 0.000 0.000 0.248 30 V C 1.839 178.030 176.094 0.163 0.000 1.053 30 V CA 2.038 64.462 62.300 0.206 0.000 1.027 30 V CB -0.607 31.308 31.823 0.153 0.000 0.646 30 V HN 0.268 nan 8.190 nan 0.000 0.447 31 D N -0.970 119.512 120.400 0.137 0.000 2.123 31 D HA -0.228 4.412 4.640 0.000 0.000 0.196 31 D C 1.967 178.340 176.300 0.123 0.000 0.992 31 D CA 1.699 55.760 54.000 0.102 0.000 0.833 31 D CB -0.334 40.515 40.800 0.081 0.000 0.954 31 D HN 0.550 nan 8.370 nan 0.000 0.455 32 Y N 1.560 121.881 120.300 0.036 0.000 2.128 32 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 32 Y C 2.302 178.196 175.900 -0.010 0.000 1.154 32 Y CA 1.101 59.215 58.100 0.024 0.000 1.149 32 Y CB -0.588 37.935 38.460 0.105 0.000 0.976 32 Y HN -0.078 nan 8.280 nan 0.000 0.505 33 I N -1.279 119.349 120.570 0.096 0.000 2.118 33 I HA -0.363 3.807 4.170 0.000 0.000 0.241 33 I C 2.316 178.362 176.117 -0.118 0.000 1.070 33 I CA 1.599 62.938 61.300 0.066 0.000 1.327 33 I CB -0.680 37.451 38.000 0.218 0.000 1.034 33 I HN 0.064 nan 8.210 nan 0.000 0.405 34 V N 0.836 120.720 119.914 -0.051 0.000 2.358 34 V HA -0.273 3.847 4.120 0.000 0.000 0.246 34 V C 2.625 178.627 176.094 -0.154 0.000 1.047 34 V CA 1.940 64.199 62.300 -0.068 0.000 1.035 34 V CB -0.886 30.931 31.823 -0.009 0.000 0.658 34 V HN 0.516 nan 8.190 nan 0.000 0.452 35 A N -0.153 122.560 122.820 -0.178 0.000 2.070 35 A HA -0.175 4.145 4.320 0.000 0.000 0.220 35 A C 1.933 179.297 177.584 -0.367 0.000 1.159 35 A CA 1.683 53.599 52.037 -0.202 0.000 0.656 35 A CB -0.453 18.473 19.000 -0.124 0.000 0.800 35 A HN 0.616 nan 8.150 nan 0.000 0.453 36 N N -1.190 117.111 118.700 -0.664 0.000 2.299 36 N HA 0.112 4.852 4.740 0.000 0.000 0.187 36 N C 1.058 176.057 175.510 -0.852 0.000 1.099 36 N CA 0.905 53.338 53.050 -1.028 0.000 0.867 36 N CB 0.487 37.665 38.487 -2.182 0.000 0.974 36 N HN 0.585 nan 8.380 nan 0.000 0.477 37 G N 0.599 109.108 108.800 -0.486 0.000 2.143 37 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 37 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 37 G C -0.242 174.635 174.900 -0.037 0.000 0.991 37 G CA -0.193 44.783 45.100 -0.207 0.000 0.689 37 G HN 0.175 nan 8.290 nan 0.000 0.522 38 W N -0.393 120.895 121.300 -0.021 0.000 2.183 38 W HA 0.684 5.344 4.660 0.000 0.000 0.348 38 W C 0.771 177.302 176.519 0.021 0.000 1.257 38 W CA -1.617 55.729 57.345 0.002 0.000 1.324 38 W CB 0.205 29.641 29.460 -0.040 0.000 1.144 38 W HN 0.048 nan 8.180 nan 0.000 0.622 39 I N 4.718 125.473 120.570 0.307 0.000 2.301 39 I HA 0.126 4.296 4.170 0.000 0.000 0.292 39 I C -1.798 174.366 176.117 0.077 0.000 1.046 39 I CA -1.858 59.544 61.300 0.170 0.000 1.282 39 I CB 0.679 38.791 38.000 0.187 0.000 1.409 39 I HN -0.169 nan 8.210 nan 0.000 0.484 40 P HA 0.175 nan 4.420 nan 0.000 0.278 40 P C -0.823 176.457 177.300 -0.034 0.000 1.238 40 P CA -0.395 62.697 63.100 -0.013 0.000 0.794 40 P CB 1.559 33.276 31.700 0.029 0.000 0.955 41 C N 3.337 122.599 119.300 -0.062 0.000 3.171 41 C HA 0.618 5.078 4.460 0.000 0.000 0.336 41 C C -1.377 173.632 174.990 0.031 0.000 1.198 41 C CA -0.521 58.512 59.018 0.025 0.000 1.319 41 C CB 0.581 28.394 27.740 0.121 0.000 1.682 41 C HN 0.480 nan 8.230 nan 0.000 0.497 42 L N 3.650 124.969 121.223 0.161 0.000 2.334 42 L HA 0.686 5.026 4.340 0.000 0.000 0.276 42 L C -0.221 176.831 176.870 0.304 0.000 1.014 42 L CA -0.089 54.858 54.840 0.178 0.000 0.815 42 L CB 1.696 43.860 42.059 0.174 0.000 1.268 42 L HN 0.669 nan 8.230 nan 0.000 0.428 43 E N 2.520 122.890 120.200 0.284 0.000 2.317 43 E HA 0.616 4.966 4.350 0.000 0.000 0.270 43 E C -1.559 175.365 176.600 0.539 0.000 0.885 43 E CA -0.668 55.960 56.400 0.380 0.000 0.760 43 E CB 2.871 32.741 29.700 0.282 0.000 1.227 43 E HN 0.376 nan 8.360 nan 0.000 0.434 44 F N -0.714 119.395 119.950 0.265 0.000 2.626 44 F HA 0.893 5.420 4.527 0.000 0.000 0.311 44 F C -1.421 174.211 175.800 -0.281 0.000 1.088 44 F CA -1.165 56.843 58.000 0.014 0.000 0.949 44 F CB 1.499 40.409 39.000 -0.150 0.000 1.322 44 F HN 0.441 nan 8.300 nan 0.000 0.461 45 A N 0.898 123.386 122.820 -0.554 0.000 2.381 45 A HA 0.576 4.896 4.320 0.000 0.000 0.299 45 A C 0.015 177.405 177.584 -0.323 0.000 1.049 45 A CA -0.090 51.470 52.037 -0.794 0.000 0.715 45 A CB 1.183 19.106 19.000 -1.796 0.000 1.222 45 A HN 1.162 nan 8.150 nan 0.000 0.428 46 T N -1.398 113.041 114.554 -0.192 0.000 3.054 46 T HA 0.258 4.608 4.350 0.000 0.000 0.255 46 T C 0.226 174.915 174.700 -0.018 0.000 1.035 46 T CA 0.857 62.930 62.100 -0.045 0.000 0.941 46 T CB -0.002 68.888 68.868 0.036 0.000 1.026 46 T HN 0.459 nan 8.240 nan 0.000 0.533 47 D N 0.412 120.785 120.400 -0.045 0.000 3.443 47 D HA 0.272 4.912 4.640 0.000 0.000 0.199 47 D C -0.491 175.842 176.300 0.056 0.000 1.137 47 D CA -0.543 53.470 54.000 0.021 0.000 1.258 47 D CB -0.128 40.689 40.800 0.028 0.000 1.001 47 D HN 0.224 nan 8.370 nan 0.000 0.320 48 H N -0.446 118.589 119.070 -0.058 0.000 2.975 48 H HA 0.379 4.935 4.556 0.000 0.000 0.303 48 H C 1.085 176.289 175.328 -0.206 0.000 1.023 48 H CA 0.343 56.350 56.048 -0.068 0.000 1.473 48 H CB 0.947 30.639 29.762 -0.117 0.000 1.498 48 H HN 0.347 nan 8.280 nan 0.000 0.549 49 G N 4.322 112.627 108.800 -0.824 0.000 3.088 49 G HA2 0.063 4.023 3.960 0.000 0.000 0.212 49 G HA3 0.063 4.023 3.960 0.000 0.000 0.212 49 G C -0.538 173.773 174.900 -0.981 0.000 1.173 49 G CA -0.077 44.256 45.100 -1.279 0.000 0.779 49 G HN 0.344 nan 8.290 nan 0.000 0.540 50 F N -1.317 118.468 119.950 -0.275 0.000 2.577 50 F HA 0.502 5.029 4.527 0.000 0.000 0.318 50 F C 0.236 176.258 175.800 0.370 0.000 1.065 50 F CA -1.436 56.539 58.000 -0.042 0.000 0.929 50 F CB 1.456 40.333 39.000 -0.205 0.000 1.237 50 F HN -0.285 nan 8.300 nan 0.000 0.468 51 V N 2.634 122.804 119.914 0.426 0.000 2.763 51 V HA 0.097 4.217 4.120 0.000 0.000 0.306 51 V C -0.615 175.776 176.094 0.495 0.000 1.059 51 V CA 0.517 63.008 62.300 0.319 0.000 1.138 51 V CB 0.066 31.901 31.823 0.021 0.000 0.940 51 V HN 0.738 nan 8.190 nan 0.000 0.489 52 Y N 3.054 123.502 120.300 0.248 0.000 2.764 52 Y HA 0.781 5.331 4.550 0.000 0.000 0.331 52 Y C -0.727 175.286 175.900 0.188 0.000 1.280 52 Y CA -1.979 56.231 58.100 0.183 0.000 1.065 52 Y CB 1.484 39.976 38.460 0.054 0.000 1.319 52 Y HN 0.347 nan 8.280 nan 0.000 0.453 53 R N 1.091 121.691 120.500 0.167 0.000 2.521 53 R HA 0.254 4.594 4.340 0.000 0.000 0.295 53 R C -0.226 176.135 176.300 0.102 0.000 1.183 53 R CA -0.397 55.748 56.100 0.076 0.000 0.957 53 R CB 1.761 32.119 30.300 0.096 0.000 1.171 53 R HN 0.980 nan 8.270 nan 0.000 0.494 54 E N 0.813 121.028 120.200 0.026 0.000 2.152 54 E HA 0.008 4.359 4.350 0.000 0.000 0.195 54 E C 0.503 176.984 176.600 -0.200 0.000 0.934 54 E CA 0.547 56.879 56.400 -0.114 0.000 0.869 54 E CB 0.369 29.903 29.700 -0.276 0.000 0.842 54 E HN 0.651 nan 8.360 nan 0.000 0.472 55 H N -1.325 117.843 119.070 0.163 0.000 2.562 55 H HA 0.291 4.847 4.556 0.000 0.000 0.267 55 H C 0.264 175.614 175.328 0.036 0.000 0.959 55 H CA 0.707 56.819 56.048 0.107 0.000 1.204 55 H CB 0.524 30.365 29.762 0.130 0.000 1.430 55 H HN 0.040 nan 8.280 nan 0.000 0.545 56 H N -1.047 117.957 119.070 -0.110 0.000 3.003 56 H HA 0.178 4.735 4.556 0.000 0.000 0.327 56 H C -0.535 174.680 175.328 -0.189 0.000 1.353 56 H CA -0.526 55.307 56.048 -0.358 0.000 1.142 56 H CB 1.494 30.665 29.762 -0.985 0.000 1.864 56 H HN 0.069 nan 8.280 nan 0.000 0.529 57 N N 0.390 118.756 118.700 -0.558 0.000 2.118 57 N HA 0.005 4.745 4.740 0.000 0.000 0.226 57 N C -0.224 175.155 175.510 -0.219 0.000 1.305 57 N CA 0.189 53.072 53.050 -0.278 0.000 0.890 57 N CB 1.089 39.428 38.487 -0.246 0.000 1.118 57 N HN 0.502 nan 8.380 nan 0.000 0.511 58 S N 1.296 116.871 115.700 -0.208 0.000 2.614 58 S HA 0.430 4.900 4.470 0.000 0.000 0.265 58 S C -2.647 171.929 174.600 -0.040 0.000 1.303 58 S CA -0.981 57.172 58.200 -0.079 0.000 1.000 58 S CB 0.615 63.832 63.200 0.028 0.000 0.935 58 S HN -0.066 nan 8.310 nan 0.000 0.551 59 P HA 0.218 nan 4.420 nan 0.000 0.261 59 P C 1.040 178.334 177.300 -0.009 0.000 1.183 59 P CA 1.405 64.489 63.100 -0.025 0.000 0.761 59 P CB -0.155 31.547 31.700 0.003 0.000 0.785 60 G N 1.716 110.490 108.800 -0.044 0.000 2.184 60 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 60 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 60 G C -0.200 174.678 174.900 -0.036 0.000 0.975 60 G CA -0.118 45.000 45.100 0.029 0.000 0.642 60 G HN 0.586 nan 8.290 nan 0.000 0.536 61 Y N 0.565 120.688 120.300 -0.295 0.000 2.320 61 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 61 Y C -0.296 175.233 175.900 -0.618 0.000 1.055 61 Y CA -1.024 56.922 58.100 -0.257 0.000 1.143 61 Y CB 0.738 39.151 38.460 -0.078 0.000 1.193 61 Y HN 0.157 nan 8.280 nan 0.000 0.477 62 Y N 3.422 123.306 120.300 -0.693 0.000 2.513 62 Y HA 0.277 4.828 4.550 0.000 0.000 0.340 62 Y C -0.559 174.919 175.900 -0.704 0.000 1.055 62 Y CA -1.414 56.401 58.100 -0.474 0.000 1.020 62 Y CB 1.485 39.792 38.460 -0.255 0.000 1.301 62 Y HN 0.541 nan 8.280 nan 0.000 0.453 63 D N 0.644 120.796 120.400 -0.413 0.000 2.312 63 D HA 0.432 5.072 4.640 0.000 0.000 0.248 63 D C 0.939 176.989 176.300 -0.417 0.000 1.086 63 D CA 0.867 54.572 54.000 -0.491 0.000 0.948 63 D CB 1.729 42.081 40.800 -0.747 0.000 1.162 63 D HN 0.901 nan 8.370 nan 0.000 0.446 64 G N 0.917 109.663 108.800 -0.090 0.000 2.175 64 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 64 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 64 G C 1.141 176.154 174.900 0.187 0.000 0.982 64 G CA 0.244 45.496 45.100 0.254 0.000 0.641 64 G HN 0.494 nan 8.290 nan 0.000 0.527 65 R N -1.026 119.459 120.500 -0.026 0.000 2.073 65 R HA 0.105 4.445 4.340 0.000 0.000 0.229 65 R C 0.526 176.713 176.300 -0.189 0.000 1.120 65 R CA 0.914 56.899 56.100 -0.192 0.000 0.967 65 R CB -0.076 30.009 30.300 -0.358 0.000 0.862 65 R HN 0.422 nan 8.270 nan 0.000 0.436 66 Y N -0.201 120.125 120.300 0.043 0.000 2.377 66 Y HA -0.001 4.549 4.550 0.000 0.000 0.330 66 Y C 0.296 176.374 175.900 0.297 0.000 1.108 66 Y CA -0.520 57.629 58.100 0.080 0.000 1.308 66 Y CB 0.344 38.837 38.460 0.056 0.000 1.216 66 Y HN -0.031 nan 8.280 nan 0.000 0.518 67 W N 0.638 121.994 121.300 0.094 0.000 2.630 67 W HA 0.446 5.106 4.660 0.000 0.000 0.365 67 W C -0.260 176.179 176.519 -0.134 0.000 1.270 67 W CA -1.540 55.775 57.345 -0.049 0.000 1.291 67 W CB 0.418 29.830 29.460 -0.080 0.000 1.440 67 W HN 0.181 nan 8.180 nan 0.000 0.652 68 T N 2.598 117.045 114.554 -0.178 0.000 2.817 68 T HA 0.275 4.625 4.350 0.000 0.000 0.293 68 T C 0.145 174.670 174.700 -0.293 0.000 0.964 68 T CA -0.483 61.364 62.100 -0.421 0.000 1.085 68 T CB 0.378 68.667 68.868 -0.965 0.000 0.921 68 T HN 0.258 nan 8.240 nan 0.000 0.502 69 M N 4.396 123.986 119.600 -0.017 0.000 2.217 69 M HA 0.232 4.712 4.480 0.000 0.000 0.354 69 M C -0.502 176.028 176.300 0.384 0.000 1.225 69 M CA -0.550 54.860 55.300 0.183 0.000 1.137 69 M CB 0.661 33.344 32.600 0.138 0.000 1.576 69 M HN 0.732 nan 8.290 nan 0.000 0.461 70 W N 8.516 130.012 121.300 0.326 0.000 2.387 70 W HA 0.217 4.877 4.660 0.000 0.000 0.310 70 W C -0.211 176.421 176.519 0.189 0.000 1.181 70 W CA -0.160 57.387 57.345 0.337 0.000 1.333 70 W CB 0.452 30.076 29.460 0.273 0.000 1.286 70 W HN 0.946 nan 8.180 nan 0.000 0.455 71 K N 1.822 122.030 120.400 -0.320 0.000 1.751 71 K HA -0.302 4.019 4.320 0.000 0.000 0.134 71 K C -0.427 176.135 176.600 -0.063 0.000 1.167 71 K CA 1.498 57.602 56.287 -0.305 0.000 0.330 71 K CB -1.387 30.828 32.500 -0.476 0.000 0.663 71 K HN 0.529 nan 8.250 nan 0.000 0.817 72 L N 1.075 122.284 121.223 -0.023 0.000 2.350 72 L HA 0.476 4.816 4.340 0.000 0.000 0.260 72 L C -2.458 174.398 176.870 -0.023 0.000 1.015 72 L CA -2.277 52.582 54.840 0.032 0.000 0.821 72 L CB 1.929 44.044 42.059 0.093 0.000 1.370 72 L HN 0.322 nan 8.230 nan 0.000 0.416 73 P HA 0.077 nan 4.420 nan 0.000 0.266 73 P C -0.708 176.265 177.300 -0.544 0.000 1.195 73 P CA 0.263 63.153 63.100 -0.350 0.000 0.768 73 P CB 0.297 31.623 31.700 -0.624 0.000 0.838 74 M N 2.936 122.362 119.600 -0.290 0.000 3.213 74 M HA 0.216 4.696 4.480 0.000 0.000 0.275 74 M C -0.451 175.784 176.300 -0.107 0.000 1.424 74 M CA -0.099 55.125 55.300 -0.126 0.000 1.561 74 M CB -0.892 31.704 32.600 -0.007 0.000 1.109 74 M HN 0.147 nan 8.290 nan 0.000 0.552 75 F N 1.087 121.091 119.950 0.091 0.000 2.529 75 F HA 0.327 4.854 4.527 0.000 0.000 0.365 75 F C 1.613 177.452 175.800 0.064 0.000 1.102 75 F CA 1.017 59.065 58.000 0.080 0.000 1.271 75 F CB 0.222 39.258 39.000 0.061 0.000 1.120 75 F HN 0.819 nan 8.300 nan 0.000 0.579 76 G N 0.979 109.929 108.800 0.250 0.000 2.184 76 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 76 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 76 G C 0.266 175.227 174.900 0.103 0.000 0.975 76 G CA -0.095 45.095 45.100 0.151 0.000 0.642 76 G HN 0.939 nan 8.290 nan 0.000 0.536 77 C N 1.068 120.426 119.300 0.097 0.000 2.629 77 C HA 0.705 5.165 4.460 0.000 0.000 0.410 77 C C 1.598 176.621 174.990 0.055 0.000 1.339 77 C CA 0.001 59.061 59.018 0.069 0.000 1.810 77 C CB -0.245 27.532 27.740 0.062 0.000 2.549 77 C HN 0.485 nan 8.230 nan 0.000 0.589 78 R N 2.283 122.809 120.500 0.043 0.000 2.596 78 R HA 0.213 4.553 4.340 0.000 0.000 0.369 78 R C -0.644 175.671 176.300 0.026 0.000 1.042 78 R CA -0.158 55.958 56.100 0.027 0.000 1.120 78 R CB 0.140 30.451 30.300 0.019 0.000 1.353 78 R HN 0.686 nan 8.270 nan 0.000 0.564 79 D N 1.004 121.424 120.400 0.035 0.000 2.460 79 D HA 0.164 4.804 4.640 0.000 0.000 0.232 79 D C -1.674 174.650 176.300 0.040 0.000 1.079 79 D CA -2.416 51.605 54.000 0.034 0.000 0.864 79 D CB 1.754 42.575 40.800 0.035 0.000 1.048 79 D HN -0.120 nan 8.370 nan 0.000 0.523 80 P HA -0.178 nan 4.420 nan 0.000 0.216 80 P C 1.721 179.049 177.300 0.047 0.000 1.150 80 P CA 0.910 64.039 63.100 0.048 0.000 0.843 80 P CB 0.246 31.974 31.700 0.046 0.000 0.787 81 M N -0.551 119.073 119.600 0.040 0.000 2.117 81 M HA -0.152 4.328 4.480 0.000 0.000 0.262 81 M C 2.332 178.658 176.300 0.043 0.000 1.065 81 M CA 1.625 56.947 55.300 0.037 0.000 1.114 81 M CB -1.783 30.836 32.600 0.031 0.000 1.361 81 M HN 0.071 nan 8.290 nan 0.000 0.408 82 Q N -0.280 119.548 119.800 0.046 0.000 2.096 82 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 82 Q C 2.143 178.181 176.000 0.064 0.000 0.982 82 Q CA 1.631 57.466 55.803 0.055 0.000 0.850 82 Q CB 0.018 28.789 28.738 0.055 0.000 0.901 82 Q HN 0.348 nan 8.270 nan 0.000 0.422 83 V N 0.836 120.787 119.914 0.061 0.000 2.261 83 V HA -0.295 3.825 4.120 0.000 0.000 0.246 83 V C 2.222 178.349 176.094 0.055 0.000 1.047 83 V CA 1.662 64.000 62.300 0.064 0.000 1.015 83 V CB -0.602 31.260 31.823 0.065 0.000 0.642 83 V HN 0.374 nan 8.190 nan 0.000 0.446 84 L N -0.639 120.614 121.223 0.051 0.000 2.079 84 L HA -0.197 4.143 4.340 0.000 0.000 0.210 84 L C 2.813 179.699 176.870 0.027 0.000 1.081 84 L CA 1.682 56.546 54.840 0.040 0.000 0.752 84 L CB -0.573 41.511 42.059 0.041 0.000 0.896 84 L HN 0.230 nan 8.230 nan 0.000 0.433 85 R N -0.496 120.026 120.500 0.036 0.000 2.092 85 R HA -0.133 4.207 4.340 0.000 0.000 0.231 85 R C 2.200 178.527 176.300 0.045 0.000 1.119 85 R CA 0.936 57.058 56.100 0.036 0.000 0.970 85 R CB -0.146 30.183 30.300 0.048 0.000 0.864 85 R HN 0.310 nan 8.270 nan 0.000 0.440 86 E N 0.717 120.960 120.200 0.073 0.000 2.150 86 E HA -0.128 4.222 4.350 0.000 0.000 0.193 86 E C 1.991 178.558 176.600 -0.054 0.000 0.985 86 E CA 0.871 57.340 56.400 0.115 0.000 0.814 86 E CB -0.102 29.727 29.700 0.216 0.000 0.752 86 E HN 0.372 nan 8.360 nan 0.000 0.466 87 I N 0.315 120.848 120.570 -0.061 0.000 2.226 87 I HA -0.254 3.916 4.170 0.000 0.000 0.245 87 I C 2.347 178.364 176.117 -0.168 0.000 1.100 87 I CA 0.763 61.986 61.300 -0.129 0.000 1.374 87 I CB -0.268 37.697 38.000 -0.058 0.000 1.057 87 I HN -0.063 nan 8.210 nan 0.000 0.413 88 V N 0.916 120.771 119.914 -0.100 0.000 2.358 88 V HA -0.282 3.838 4.120 0.000 0.000 0.246 88 V C 2.706 178.716 176.094 -0.141 0.000 1.047 88 V CA 1.970 64.213 62.300 -0.096 0.000 1.035 88 V CB -1.035 30.762 31.823 -0.044 0.000 0.658 88 V HN 0.493 nan 8.190 nan 0.000 0.452 89 A N -0.930 121.821 122.820 -0.115 0.000 1.877 89 A HA -0.300 4.020 4.320 0.000 0.000 0.216 89 A C 2.446 179.787 177.584 -0.405 0.000 1.186 89 A CA 2.201 54.188 52.037 -0.082 0.000 0.620 89 A CB -1.275 17.830 19.000 0.176 0.000 0.822 89 A HN 0.605 nan 8.150 nan 0.000 0.443 90 C N -0.029 118.730 119.300 -0.901 0.000 2.432 90 C HA -0.114 4.346 4.460 0.000 0.000 0.277 90 C C 3.202 177.745 174.990 -0.746 0.000 1.249 90 C CA 2.350 60.384 59.018 -1.640 0.000 1.725 90 C CB -1.495 25.188 27.740 -1.762 0.000 2.028 90 C HN 0.746 nan 8.230 nan 0.000 0.477 91 T N -1.334 112.953 114.554 -0.446 0.000 2.915 91 T HA -0.188 4.162 4.350 0.000 0.000 0.269 91 T C 1.881 176.454 174.700 -0.212 0.000 1.071 91 T CA 1.737 63.683 62.100 -0.257 0.000 1.132 91 T CB -0.483 68.279 68.868 -0.176 0.000 0.878 91 T HN 0.719 nan 8.240 nan 0.000 0.479 92 K N 1.235 121.501 120.400 -0.223 0.000 2.062 92 K HA 0.181 4.501 4.320 0.000 0.000 0.205 92 K C 2.596 179.068 176.600 -0.213 0.000 1.051 92 K CA 0.940 57.124 56.287 -0.171 0.000 0.941 92 K CB -0.446 31.981 32.500 -0.122 0.000 0.719 92 K HN 0.398 nan 8.250 nan 0.000 0.440 93 A N 0.113 122.761 122.820 -0.286 0.000 2.014 93 A HA 0.002 4.322 4.320 0.000 0.000 0.218 93 A C 0.482 177.597 177.584 -0.781 0.000 1.163 93 A CA 0.812 52.583 52.037 -0.443 0.000 0.652 93 A CB -0.024 18.803 19.000 -0.289 0.000 0.808 93 A HN 0.274 nan 8.150 nan 0.000 0.449 94 F N -0.597 119.188 119.950 -0.275 0.000 2.622 94 F HA 0.304 4.831 4.527 0.000 0.000 0.338 94 F C -1.812 173.866 175.800 -0.202 0.000 1.334 94 F CA -1.638 56.218 58.000 -0.239 0.000 1.179 94 F CB 1.656 40.435 39.000 -0.368 0.000 1.471 94 F HN 0.056 nan 8.300 nan 0.000 0.576 95 P HA -0.113 nan 4.420 nan 0.000 0.226 95 P C 0.597 177.852 177.300 -0.075 0.000 1.153 95 P CA 1.298 64.349 63.100 -0.081 0.000 0.777 95 P CB 0.519 32.166 31.700 -0.088 0.000 0.794 96 D N -0.724 119.650 120.400 -0.043 0.000 2.395 96 D HA 0.222 4.862 4.640 0.000 0.000 0.213 96 D C 0.530 176.753 176.300 -0.129 0.000 1.110 96 D CA -0.057 53.895 54.000 -0.080 0.000 0.835 96 D CB 0.753 41.526 40.800 -0.046 0.000 0.965 96 D HN 0.084 nan 8.370 nan 0.000 0.505 97 A N 0.184 122.951 122.820 -0.088 0.000 2.279 97 A HA 0.428 4.748 4.320 0.000 0.000 0.303 97 A C -0.690 176.738 177.584 -0.259 0.000 1.108 97 A CA -0.395 51.570 52.037 -0.119 0.000 0.830 97 A CB 0.328 19.344 19.000 0.027 0.000 1.106 97 A HN 0.031 nan 8.150 nan 0.000 0.493 98 Y N 0.229 120.360 120.300 -0.281 0.000 2.425 98 Y HA 0.397 4.947 4.550 0.000 0.000 0.331 98 Y C 0.320 176.111 175.900 -0.181 0.000 1.157 98 Y CA 0.395 58.301 58.100 -0.324 0.000 1.372 98 Y CB 0.727 38.841 38.460 -0.578 0.000 1.253 98 Y HN 0.299 nan 8.280 nan 0.000 0.536 99 V N 4.554 124.562 119.914 0.155 0.000 2.709 99 V HA 0.617 4.737 4.120 0.000 0.000 0.308 99 V C -0.652 175.579 176.094 0.229 0.000 1.062 99 V CA -1.232 61.193 62.300 0.209 0.000 0.901 99 V CB 2.033 33.874 31.823 0.029 0.000 1.003 99 V HN 0.805 nan 8.190 nan 0.000 0.425 100 R N 3.505 124.146 120.500 0.234 0.000 2.744 100 R HA 0.832 5.172 4.340 0.000 0.000 0.279 100 R C -1.783 174.434 176.300 -0.137 0.000 0.977 100 R CA -0.873 55.227 56.100 -0.001 0.000 0.906 100 R CB 2.253 32.507 30.300 -0.077 0.000 1.197 100 R HN 0.544 nan 8.270 nan 0.000 0.463 101 L N 3.307 124.302 121.223 -0.380 0.000 2.292 101 L HA 0.535 4.875 4.340 0.000 0.000 0.284 101 L C -0.590 176.016 176.870 -0.441 0.000 1.065 101 L CA -0.314 54.280 54.840 -0.410 0.000 0.806 101 L CB 1.714 43.437 42.059 -0.560 0.000 1.175 101 L HN 0.662 nan 8.230 nan 0.000 0.431 102 V N 1.976 121.694 119.914 -0.326 0.000 3.141 102 V HA 1.066 5.186 4.120 0.000 0.000 0.312 102 V C -0.642 175.198 176.094 -0.422 0.000 1.157 102 V CA -0.298 61.764 62.300 -0.396 0.000 1.041 102 V CB 1.320 32.851 31.823 -0.486 0.000 1.071 102 V HN 1.134 nan 8.190 nan 0.000 0.441 103 A N 1.164 123.678 122.820 -0.510 0.000 2.515 103 A HA 0.939 5.259 4.320 0.000 0.000 0.298 103 A C -1.573 175.647 177.584 -0.606 0.000 1.059 103 A CA -0.434 51.358 52.037 -0.408 0.000 0.698 103 A CB 1.576 20.544 19.000 -0.054 0.000 1.289 103 A HN 0.841 nan 8.150 nan 0.000 0.404 104 F N 0.755 120.668 119.950 -0.062 0.000 2.508 104 F HA 0.517 5.044 4.527 0.000 0.000 0.325 104 F C 0.022 175.768 175.800 -0.090 0.000 1.090 104 F CA -0.644 57.299 58.000 -0.096 0.000 0.945 104 F CB 2.065 41.053 39.000 -0.021 0.000 1.156 104 F HN 0.548 nan 8.300 nan 0.000 0.463 105 D N 1.731 122.153 120.400 0.037 0.000 2.303 105 D HA 0.125 4.765 4.640 0.000 0.000 0.236 105 D C 0.561 176.940 176.300 0.130 0.000 1.068 105 D CA -0.367 53.667 54.000 0.057 0.000 0.830 105 D CB 0.776 41.498 40.800 -0.130 0.000 1.109 105 D HN 0.550 nan 8.370 nan 0.000 0.496 106 N N 3.467 122.271 118.700 0.173 0.000 2.422 106 N HA -0.126 4.614 4.740 0.000 0.000 0.181 106 N C 0.813 176.375 175.510 0.087 0.000 1.080 106 N CA 0.511 53.636 53.050 0.124 0.000 0.893 106 N CB 0.196 38.768 38.487 0.142 0.000 0.973 106 N HN 0.351 nan 8.380 nan 0.000 0.456 107 Q N 1.294 121.153 119.800 0.099 0.000 2.020 107 Q HA 0.044 4.384 4.340 0.000 0.000 0.198 107 Q C 1.446 177.479 176.000 0.054 0.000 0.974 107 Q CA 1.338 57.186 55.803 0.076 0.000 0.829 107 Q CB -0.227 28.566 28.738 0.092 0.000 0.894 107 Q HN 0.472 nan 8.270 nan 0.000 0.433 108 K N 0.705 121.136 120.400 0.052 0.000 2.418 108 K HA -0.009 4.311 4.320 0.000 0.000 0.195 108 K C 0.141 176.752 176.600 0.020 0.000 1.035 108 K CA -0.087 56.217 56.287 0.029 0.000 1.003 108 K CB 0.150 32.660 32.500 0.016 0.000 0.793 108 K HN 0.189 nan 8.250 nan 0.000 0.494 109 Q N 0.977 120.794 119.800 0.029 0.000 2.434 109 Q HA -0.206 4.134 4.340 0.000 0.000 0.366 109 Q C -1.596 174.414 176.000 0.017 0.000 1.398 109 Q CA 0.194 56.008 55.803 0.019 0.000 1.074 109 Q CB -0.826 27.913 28.738 0.001 0.000 1.236 109 Q HN 0.123 nan 8.270 nan 0.000 0.329 110 V N 1.751 121.690 119.914 0.041 0.000 3.147 110 V HA 0.279 4.399 4.120 0.000 0.000 0.299 110 V C -1.073 175.093 176.094 0.119 0.000 1.302 110 V CA -0.586 61.744 62.300 0.050 0.000 1.015 110 V CB 2.212 34.028 31.823 -0.010 0.000 1.086 110 V HN 0.555 nan 8.190 nan 0.000 0.437 111 Q N 2.596 122.496 119.800 0.166 0.000 2.274 111 Q HA 0.231 4.571 4.340 0.000 0.000 0.280 111 Q C 0.126 176.013 176.000 -0.190 0.000 1.047 111 Q CA 0.583 56.388 55.803 0.004 0.000 0.907 111 Q CB 0.932 29.640 28.738 -0.049 0.000 1.171 111 Q HN 0.744 nan 8.270 nan 0.000 0.381 112 I N 4.305 124.657 120.570 -0.364 0.000 4.139 112 I HA 0.176 4.346 4.170 0.000 0.000 0.335 112 I C -0.512 175.351 176.117 -0.423 0.000 1.327 112 I CA 0.081 61.078 61.300 -0.504 0.000 1.112 112 I CB 0.612 38.018 38.000 -0.990 0.000 1.058 112 I HN 0.796 nan 8.210 nan 0.000 0.396 113 M N -1.442 117.973 119.600 -0.309 0.000 2.895 113 M HA 0.760 5.240 4.480 0.000 0.000 0.271 113 M C -0.939 175.279 176.300 -0.136 0.000 1.174 113 M CA -0.425 54.799 55.300 -0.126 0.000 0.816 113 M CB 1.469 34.114 32.600 0.074 0.000 1.647 113 M HN -0.198 nan 8.290 nan 0.000 0.506 114 G N 1.181 109.962 108.800 -0.032 0.000 2.473 114 G HA2 0.617 4.577 3.960 0.000 0.000 0.298 114 G HA3 0.617 4.577 3.960 0.000 0.000 0.298 114 G C -2.036 172.900 174.900 0.060 0.000 1.575 114 G CA -0.470 44.563 45.100 -0.112 0.000 0.846 114 G HN 1.772 nan 8.290 nan 0.000 0.585 115 F N -0.383 119.544 119.950 -0.037 0.000 2.703 115 F HA 0.752 5.280 4.527 0.000 0.000 0.308 115 F C -1.308 174.527 175.800 0.058 0.000 1.126 115 F CA -1.587 56.432 58.000 0.031 0.000 0.959 115 F CB 1.192 40.303 39.000 0.185 0.000 1.297 115 F HN 0.564 nan 8.300 nan 0.000 0.441 116 L N 2.597 123.953 121.223 0.221 0.000 2.416 116 L HA 0.488 4.828 4.340 0.000 0.000 0.272 116 L C 0.731 177.697 176.870 0.160 0.000 1.161 116 L CA 0.187 55.097 54.840 0.117 0.000 0.845 116 L CB 1.582 43.677 42.059 0.060 0.000 1.119 116 L HN 0.805 nan 8.230 nan 0.000 0.464 117 V N 0.863 120.812 119.914 0.058 0.000 3.645 117 V HA 0.354 4.474 4.120 0.000 0.000 0.275 117 V C 0.130 176.235 176.094 0.018 0.000 1.356 117 V CA 0.123 62.466 62.300 0.072 0.000 1.051 117 V CB -0.297 31.540 31.823 0.022 0.000 0.828 117 V HN 0.849 nan 8.190 nan 0.000 0.441 118 Q N 1.599 121.388 119.800 -0.017 0.000 2.320 118 Q HA 0.532 4.872 4.340 0.000 0.000 0.272 118 Q C -1.164 174.754 176.000 -0.137 0.000 1.023 118 Q CA -0.761 54.999 55.803 -0.073 0.000 0.855 118 Q CB 2.638 31.324 28.738 -0.087 0.000 1.367 118 Q HN 0.682 nan 8.270 nan 0.000 0.406 119 R N 2.027 122.401 120.500 -0.210 0.000 2.854 119 R HA 0.751 5.091 4.340 0.000 0.000 0.271 119 R C -2.703 173.347 176.300 -0.417 0.000 0.996 119 R CA -1.849 54.007 56.100 -0.408 0.000 0.961 119 R CB 1.306 31.411 30.300 -0.325 0.000 1.182 119 R HN 0.317 nan 8.270 nan 0.000 0.479 120 P HA 0.056 nan 4.420 nan 0.000 0.269 120 P C -0.808 176.366 177.300 -0.210 0.000 1.209 120 P CA -0.142 62.729 63.100 -0.382 0.000 0.776 120 P CB 0.540 31.978 31.700 -0.437 0.000 0.876 128 P HA -0.024 nan 4.420 nan 0.000 0.264 128 P C 0.521 177.794 177.300 -0.045 0.000 1.173 128 P CA 0.548 63.630 63.100 -0.029 0.000 0.761 128 P CB 0.508 32.191 31.700 -0.028 0.000 0.794 129 A N 3.219 126.029 122.820 -0.018 0.000 2.084 129 A HA -0.226 4.094 4.320 0.000 0.000 0.221 129 A C 1.590 179.169 177.584 -0.010 0.000 1.161 129 A CA 1.962 53.997 52.037 -0.004 0.000 0.653 129 A CB -0.788 18.228 19.000 0.026 0.000 0.802 129 A HN 0.784 nan 8.150 nan 0.000 0.457 130 N N -2.126 116.558 118.700 -0.026 0.000 2.227 130 N HA 0.031 4.771 4.740 0.000 0.000 0.196 130 N C 0.752 176.227 175.510 -0.058 0.000 1.142 130 N CA 0.068 53.105 53.050 -0.023 0.000 0.887 130 N CB -0.029 38.455 38.487 -0.005 0.000 1.022 130 N HN 0.285 nan 8.380 nan 0.000 0.500 131 K N 0.979 121.326 120.400 -0.088 0.000 2.476 131 K HA 0.224 4.545 4.320 0.000 0.000 0.196 131 K C 1.078 177.555 176.600 -0.206 0.000 1.025 131 K CA -0.179 56.040 56.287 -0.112 0.000 1.138 131 K CB 0.415 32.863 32.500 -0.086 0.000 0.860 131 K HN 0.239 nan 8.250 nan 0.000 0.515 132 R N 0.525 120.844 120.500 -0.301 0.000 2.236 132 R HA -0.000 4.340 4.340 0.000 0.000 0.208 132 R C 0.692 176.586 176.300 -0.677 0.000 1.036 132 R CA 0.482 56.197 56.100 -0.643 0.000 1.001 132 R CB 0.234 29.986 30.300 -0.914 0.000 0.896 132 R HN 0.047 nan 8.270 nan 0.000 0.464 133 S N -0.148 115.381 115.700 -0.286 0.000 2.566 133 S HA 0.653 5.123 4.470 0.000 0.000 0.298 133 S C -0.172 174.395 174.600 -0.054 0.000 1.083 133 S CA -0.902 57.243 58.200 -0.092 0.000 0.978 133 S CB 2.345 65.599 63.200 0.090 0.000 1.073 133 S HN 0.017 nan 8.310 nan 0.000 0.491 134 V N 0.000 119.904 119.914 -0.016 0.000 2.409 134 V HA 0.000 4.120 4.120 0.000 0.000 0.244 134 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 134 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556