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 3izr_1_i DATA FIRST_RESID 1 DATA SEQUENCE MVQRLTYRKR HSYATKSNQT RVVKTPGGKL VYQYTKKRAS GPKCPVTGKK DATA SEQUENCE IQGIPHLRPT EYKRPRLSRN RRTVNRPYGG VLSGPAVRER IIRAFLVEEQ DATA SEQUENCE KIVKKVLKIQ KTKEKTTKS 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 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.093 0.000 1.302 2 V N 3.149 122.982 119.914 -0.135 0.000 2.250 2 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 2 V C 2.429 178.366 176.094 -0.261 0.000 1.060 2 V CA 3.475 65.647 62.300 -0.212 0.000 1.030 2 V CB -0.380 31.250 31.823 -0.320 0.000 0.643 2 V HN 0.736 nan 8.190 nan 0.000 0.445 3 Q N 0.494 120.124 119.800 -0.283 0.000 2.079 3 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 3 Q C 2.043 177.704 176.000 -0.565 0.000 0.974 3 Q CA 1.945 57.466 55.803 -0.471 0.000 0.840 3 Q CB -0.893 27.555 28.738 -0.482 0.000 0.898 3 Q HN 0.621 nan 8.270 nan 0.000 0.430 4 R N 0.504 120.873 120.500 -0.220 0.000 2.091 4 R HA -0.023 4.317 4.340 -0.000 0.000 0.238 4 R C 2.448 178.731 176.300 -0.030 0.000 1.136 4 R CA 1.587 57.673 56.100 -0.022 0.000 0.959 4 R CB -0.738 29.583 30.300 0.034 0.000 0.856 4 R HN 0.250 nan 8.270 nan 0.000 0.437 5 L N 0.510 121.692 121.223 -0.067 0.000 2.042 5 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 5 L C 2.663 179.530 176.870 -0.005 0.000 1.076 5 L CA 1.879 56.699 54.840 -0.033 0.000 0.749 5 L CB -1.192 40.834 42.059 -0.054 0.000 0.893 5 L HN 0.412 nan 8.230 nan 0.000 0.432 6 T N -2.850 111.661 114.554 -0.073 0.000 2.684 6 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 6 T C 1.780 176.547 174.700 0.112 0.000 1.036 6 T CA 1.443 63.536 62.100 -0.011 0.000 1.148 6 T CB -0.707 68.082 68.868 -0.132 0.000 0.863 6 T HN 0.136 nan 8.240 nan 0.000 0.436 7 Y N 1.934 122.261 120.300 0.045 0.000 2.163 7 Y HA 0.144 4.694 4.550 -0.000 0.000 0.288 7 Y C 2.912 178.825 175.900 0.022 0.000 1.136 7 Y CA 0.087 58.207 58.100 0.033 0.000 1.147 7 Y CB -0.831 37.640 38.460 0.019 0.000 0.987 7 Y HN 0.147 nan 8.280 nan 0.000 0.509 8 R N -0.049 120.556 120.500 0.175 0.000 2.083 8 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 8 R C 1.719 178.054 176.300 0.058 0.000 1.137 8 R CA 1.729 57.888 56.100 0.098 0.000 0.951 8 R CB -0.153 30.186 30.300 0.064 0.000 0.851 8 R HN 0.060 nan 8.270 nan 0.000 0.434 9 K N -0.002 120.412 120.400 0.025 0.000 2.358 9 K HA 0.082 4.402 4.320 -0.000 0.000 0.197 9 K C 0.074 176.475 176.600 -0.332 0.000 1.025 9 K CA -0.167 56.064 56.287 -0.094 0.000 1.104 9 K CB 0.247 32.705 32.500 -0.070 0.000 0.855 9 K HN -0.126 nan 8.250 nan 0.000 0.531 10 R N 1.823 122.279 120.500 -0.073 0.000 2.912 10 R HA -0.161 4.178 4.340 -0.000 0.000 0.308 10 R C -0.535 175.476 176.300 -0.481 0.000 0.787 10 R CA 1.481 57.506 56.100 -0.124 0.000 1.117 10 R CB -0.714 29.617 30.300 0.051 0.000 0.893 10 R HN 0.491 nan 8.270 nan 0.000 0.401 11 H N -0.021 118.952 119.070 -0.161 0.000 3.453 11 H HA -0.214 4.342 4.556 -0.000 0.000 0.203 11 H C 1.203 176.236 175.328 -0.491 0.000 1.625 11 H CA 0.489 56.408 56.048 -0.215 0.000 1.406 11 H CB -1.253 28.414 29.762 -0.160 0.000 1.306 11 H HN 0.549 nan 8.280 nan 0.000 0.659 12 S N 0.219 115.539 115.700 -0.634 0.000 2.750 12 S HA -0.385 4.085 4.470 -0.000 0.000 0.538 12 S C 0.882 175.385 174.600 -0.161 0.000 0.914 12 S CA 4.177 62.087 58.200 -0.483 0.000 3.388 12 S CB -0.645 62.160 63.200 -0.659 0.000 2.356 12 S HN 0.768 nan 8.310 nan 0.000 0.498 13 Y N -2.717 117.593 120.300 0.016 0.000 3.724 13 Y HA -0.283 4.267 4.550 -0.000 0.000 0.385 13 Y C 1.963 177.870 175.900 0.011 0.000 1.290 13 Y CA 1.132 59.235 58.100 0.004 0.000 1.965 13 Y CB -2.600 35.855 38.460 -0.009 0.000 0.866 13 Y HN 0.618 nan 8.280 nan 0.000 0.436 14 A N 0.744 123.651 122.820 0.146 0.000 1.873 14 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 14 A C 2.217 179.839 177.584 0.064 0.000 1.193 14 A CA 3.887 55.976 52.037 0.087 0.000 0.629 14 A CB -1.107 17.928 19.000 0.059 0.000 0.826 14 A HN 0.776 nan 8.150 nan 0.000 0.447 15 T N -0.551 114.041 114.554 0.063 0.000 2.739 15 T HA 0.073 4.423 4.350 -0.000 0.000 0.249 15 T C 0.903 175.639 174.700 0.060 0.000 1.050 15 T CA 0.891 63.016 62.100 0.043 0.000 1.165 15 T CB -0.548 68.336 68.868 0.027 0.000 0.872 15 T HN 0.656 nan 8.240 nan 0.000 0.411 16 K N 2.744 123.205 120.400 0.102 0.000 2.143 16 K HA 0.571 4.891 4.320 -0.000 0.000 0.272 16 K C 0.222 176.898 176.600 0.126 0.000 1.001 16 K CA -0.677 55.676 56.287 0.110 0.000 0.915 16 K CB 1.281 33.856 32.500 0.124 0.000 1.047 16 K HN 0.353 nan 8.250 nan 0.000 0.458 17 S N 2.221 117.943 115.700 0.037 0.000 2.617 17 S HA 0.294 4.764 4.470 -0.000 0.000 0.255 17 S C -0.171 174.437 174.600 0.014 0.000 1.318 17 S CA -0.351 57.859 58.200 0.017 0.000 0.978 17 S CB -0.107 63.090 63.200 -0.005 0.000 0.961 17 S HN 0.910 nan 8.310 nan 0.000 0.582 18 N N -1.289 117.411 118.700 0.001 0.000 6.032 18 N HA 0.208 4.948 4.740 -0.000 0.000 0.191 18 N C -2.558 172.932 175.510 -0.034 0.000 1.052 18 N CA 0.565 53.610 53.050 -0.007 0.000 0.763 18 N CB -0.003 38.488 38.487 0.006 0.000 1.719 18 N HN 1.400 nan 8.380 nan 0.000 0.545 19 Q N -0.772 119.004 119.800 -0.040 0.000 2.010 19 Q HA 0.092 4.432 4.340 -0.000 0.000 0.253 19 Q C -0.895 175.096 176.000 -0.015 0.000 0.602 19 Q CA 0.385 56.151 55.803 -0.061 0.000 0.471 19 Q CB -1.849 26.841 28.738 -0.080 0.000 0.439 19 Q HN 1.253 nan 8.270 nan 0.000 0.338 20 T N 1.977 116.538 114.554 0.011 0.000 2.076 20 T HA -0.139 4.211 4.350 -0.000 0.000 0.264 20 T C -0.300 174.428 174.700 0.046 0.000 1.051 20 T CA 1.052 63.185 62.100 0.055 0.000 2.020 20 T CB 0.097 69.010 68.868 0.076 0.000 1.024 20 T HN 0.670 nan 8.240 nan 0.000 0.392 21 R N 2.964 123.500 120.500 0.061 0.000 2.686 21 R HA 0.621 4.961 4.340 -0.000 0.000 0.286 21 R C -0.529 175.798 176.300 0.045 0.000 0.969 21 R CA -0.949 55.174 56.100 0.038 0.000 0.898 21 R CB 2.097 32.407 30.300 0.017 0.000 1.183 21 R HN 0.643 nan 8.270 nan 0.000 0.456 22 V N 3.407 123.338 119.914 0.030 0.000 2.406 22 V HA 0.397 4.517 4.120 -0.000 0.000 0.272 22 V C -0.682 175.423 176.094 0.018 0.000 1.043 22 V CA -0.340 61.976 62.300 0.026 0.000 0.915 22 V CB 1.348 33.183 31.823 0.020 0.000 0.988 22 V HN 0.454 nan 8.190 nan 0.000 0.466 23 V N 8.143 128.070 119.914 0.021 0.000 2.445 23 V HA 0.578 4.698 4.120 -0.000 0.000 0.283 23 V C -0.415 175.688 176.094 0.015 0.000 1.014 23 V CA -0.638 61.669 62.300 0.012 0.000 0.852 23 V CB 1.518 33.343 31.823 0.003 0.000 1.021 23 V HN 0.965 nan 8.190 nan 0.000 0.435 24 K N 4.751 125.158 120.400 0.013 0.000 2.138 24 K HA 0.800 5.120 4.320 -0.000 0.000 0.263 24 K C 0.519 177.128 176.600 0.015 0.000 0.965 24 K CA 0.106 56.402 56.287 0.015 0.000 0.868 24 K CB 1.662 34.171 32.500 0.015 0.000 1.083 24 K HN 0.827 nan 8.250 nan 0.000 0.443 25 T N 0.727 115.291 114.554 0.017 0.000 2.770 25 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 25 T C -1.999 172.716 174.700 0.025 0.000 0.981 25 T CA -1.481 60.632 62.100 0.023 0.000 0.955 25 T CB -0.371 nan 68.868 nan 0.000 1.060 25 T HN 0.407 nan 8.240 nan 0.000 0.531 26 P HA 0.546 nan 4.420 nan 0.000 0.269 26 P C 0.845 178.164 177.300 0.032 0.000 1.252 26 P CA 1.105 64.226 63.100 0.034 0.000 0.780 26 P CB -0.741 nan 31.700 nan 0.000 0.829 27 G N 2.405 111.219 108.800 0.024 0.000 2.637 27 G HA2 0.168 4.128 3.960 -0.000 0.000 0.211 27 G HA3 0.168 4.128 3.960 -0.000 0.000 0.211 27 G C 0.700 175.608 174.900 0.014 0.000 1.213 27 G CA 0.167 45.278 45.100 0.018 0.000 1.207 27 G HN 1.018 nan 8.290 nan 0.000 0.559 28 G N 1.742 110.548 108.800 0.011 0.000 2.380 28 G HA2 0.513 4.473 3.960 -0.000 0.000 0.242 28 G HA3 0.513 4.473 3.960 -0.000 0.000 0.242 28 G C 0.703 175.610 174.900 0.013 0.000 1.298 28 G CA 1.315 46.420 45.100 0.009 0.000 0.878 28 G HN 0.952 nan 8.290 nan 0.000 0.542 29 K N 1.370 121.777 120.400 0.013 0.000 2.894 29 K HA 0.709 5.029 4.320 -0.000 0.000 0.325 29 K C 0.124 176.736 176.600 0.020 0.000 0.984 29 K CA -0.457 55.840 56.287 0.016 0.000 1.266 29 K CB -0.056 32.453 32.500 0.015 0.000 1.423 29 K HN 0.612 nan 8.250 nan 0.000 0.614 30 L N -1.532 119.705 121.223 0.025 0.000 3.369 30 L HA 0.129 4.469 4.340 -0.000 0.000 0.213 30 L C -1.354 175.540 176.870 0.040 0.000 1.007 30 L CA -1.099 53.762 54.840 0.035 0.000 1.071 30 L CB 1.022 43.108 42.059 0.045 0.000 1.437 30 L HN 0.536 nan 8.230 nan 0.000 0.406 31 V N -1.387 118.558 119.914 0.053 0.000 2.680 31 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 31 V C -1.192 174.983 176.094 0.135 0.000 1.052 31 V CA -0.714 61.631 62.300 0.075 0.000 0.908 31 V CB 1.883 33.742 31.823 0.061 0.000 1.001 31 V HN 0.653 nan 8.190 nan 0.000 0.431 32 Y N 2.992 123.301 120.300 0.014 0.000 2.328 32 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 32 Y C 0.515 176.438 175.900 0.038 0.000 1.008 32 Y CA -0.600 57.513 58.100 0.022 0.000 1.129 32 Y CB 1.519 39.990 38.460 0.019 0.000 1.185 32 Y HN 0.732 nan 8.280 nan 0.000 0.476 33 Q N 6.230 126.125 119.800 0.157 0.000 2.311 33 Q HA 0.132 4.472 4.340 -0.000 0.000 0.272 33 Q C -0.798 175.407 176.000 0.342 0.000 1.012 33 Q CA 0.568 56.469 55.803 0.162 0.000 0.891 33 Q CB 1.103 29.859 28.738 0.030 0.000 1.201 33 Q HN 0.967 nan 8.270 nan 0.000 0.391 34 Y N -0.158 120.222 120.300 0.133 0.000 2.198 34 Y HA -0.263 4.287 4.550 0.000 0.000 0.334 34 Y C -0.834 175.124 175.900 0.097 0.000 1.481 34 Y CA 0.483 58.649 58.100 0.109 0.000 1.029 34 Y CB -0.673 37.852 38.460 0.108 0.000 4.586 34 Y HN 0.711 nan 8.280 nan 0.000 0.146 35 T N 0.407 114.994 114.554 0.056 0.000 2.658 35 T HA 0.324 4.674 4.350 -0.000 0.000 0.305 35 T C -1.858 172.864 174.700 0.037 0.000 1.551 35 T CA -0.722 61.236 62.100 -0.237 0.000 0.985 35 T CB 1.503 69.923 68.868 -0.746 0.000 1.731 35 T HN 0.817 nan 8.240 nan 0.000 0.486 36 K N 1.497 121.904 120.400 0.013 0.000 3.908 36 K HA -0.230 4.090 4.320 -0.000 0.000 0.279 36 K C -0.933 175.790 176.600 0.204 0.000 0.889 36 K CA 1.076 57.422 56.287 0.098 0.000 0.974 36 K CB -1.089 31.445 32.500 0.057 0.000 1.646 36 K HN 0.646 nan 8.250 nan 0.000 0.435 37 K N 2.022 122.520 120.400 0.164 0.000 2.168 37 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 37 K C -0.795 175.865 176.600 0.101 0.000 1.839 37 K CA -0.274 56.097 56.287 0.140 0.000 0.633 37 K CB -0.204 32.375 32.500 0.132 0.000 1.431 37 K HN 0.495 nan 8.250 nan 0.000 0.321 38 R N 0.523 121.080 120.500 0.096 0.000 2.629 38 R HA 0.407 4.747 4.340 -0.000 0.000 0.386 38 R C 1.023 177.393 176.300 0.117 0.000 1.071 38 R CA 0.625 56.746 56.100 0.035 0.000 1.104 38 R CB 0.067 30.313 30.300 -0.091 0.000 1.370 38 R HN 0.422 nan 8.270 nan 0.000 0.574 39 A N -0.060 122.857 122.820 0.161 0.000 1.827 39 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 39 A C 1.838 179.481 177.584 0.098 0.000 1.212 39 A CA 2.041 54.176 52.037 0.163 0.000 0.624 39 A CB -1.085 17.983 19.000 0.113 0.000 0.853 39 A HN 0.401 nan 8.150 nan 0.000 0.450 40 S N -0.030 115.706 115.700 0.061 0.000 2.574 40 S HA -0.272 4.198 4.470 -0.000 0.000 0.307 40 S C 1.418 176.037 174.600 0.031 0.000 1.244 40 S CA 1.491 59.714 58.200 0.039 0.000 1.144 40 S CB -1.761 61.460 63.200 0.035 0.000 1.130 40 S HN 1.178 nan 8.310 nan 0.000 0.444 41 G N 2.723 111.539 108.800 0.026 0.000 2.486 41 G HA2 0.406 4.366 3.960 -0.000 0.000 0.272 41 G HA3 0.406 4.366 3.960 -0.000 0.000 0.272 41 G C -2.037 172.865 174.900 0.003 0.000 1.426 41 G CA -0.826 44.268 45.100 -0.010 0.000 1.058 41 G HN 0.267 nan 8.290 nan 0.000 0.531 42 P HA 0.269 nan 4.420 nan 0.000 0.317 42 P C -0.645 176.627 177.300 -0.047 0.000 1.316 42 P CA -0.082 62.969 63.100 -0.083 0.000 0.744 42 P CB 0.260 31.938 31.700 -0.037 0.000 1.521 43 K N -4.214 116.164 120.400 -0.036 0.000 3.723 43 K HA 0.112 4.432 4.320 -0.000 0.000 0.461 43 K C -1.780 174.817 176.600 -0.005 0.000 1.156 43 K CA -0.761 55.516 56.287 -0.016 0.000 0.949 43 K CB -0.882 31.634 32.500 0.027 0.000 1.327 43 K HN 0.337 nan 8.250 nan 0.000 0.495 44 C N 2.894 122.194 119.300 0.000 0.000 2.555 44 C HA 0.193 4.653 4.460 -0.000 0.000 0.385 44 C C -0.771 174.230 174.990 0.019 0.000 1.296 44 C CA -1.168 57.854 59.018 0.007 0.000 1.757 44 C CB -0.255 27.490 27.740 0.009 0.000 2.445 44 C HN 0.602 nan 8.230 nan 0.000 0.571 45 P HA -0.171 nan 4.420 nan 0.000 0.218 45 P C 0.551 177.870 177.300 0.031 0.000 1.165 45 P CA 2.147 65.259 63.100 0.020 0.000 0.922 45 P CB 0.038 31.749 31.700 0.017 0.000 0.794 46 V N -5.808 114.132 119.914 0.043 0.000 2.647 46 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 46 V C -0.251 175.913 176.094 0.117 0.000 1.162 46 V CA -0.193 62.150 62.300 0.072 0.000 1.248 46 V CB 0.294 32.151 31.823 0.056 0.000 1.508 46 V HN -0.016 nan 8.190 nan 0.000 0.647 47 T N 0.417 115.037 114.554 0.111 0.000 2.864 47 T HA 0.668 5.018 4.350 -0.000 0.000 0.289 47 T C 1.208 175.941 174.700 0.054 0.000 1.082 47 T CA 0.430 62.590 62.100 0.100 0.000 1.009 47 T CB 1.865 70.777 68.868 0.073 0.000 1.234 47 T HN 0.460 nan 8.240 nan 0.000 0.526 48 G N 0.641 109.407 108.800 -0.057 0.000 2.511 48 G HA2 0.071 4.031 3.960 -0.000 0.000 0.217 48 G HA3 0.071 4.031 3.960 -0.000 0.000 0.217 48 G C 0.275 175.088 174.900 -0.146 0.000 1.133 48 G CA 0.089 45.047 45.100 -0.236 0.000 0.792 48 G HN 0.836 nan 8.290 nan 0.000 0.539 49 K N 2.106 122.452 120.400 -0.090 0.000 2.430 49 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 49 K C -0.292 176.274 176.600 -0.056 0.000 1.063 49 K CA 0.103 56.346 56.287 -0.072 0.000 1.071 49 K CB 0.451 32.921 32.500 -0.050 0.000 0.899 49 K HN 0.130 nan 8.250 nan 0.000 0.473 50 K N 3.211 123.556 120.400 -0.091 0.000 2.436 50 K HA -0.031 4.289 4.320 -0.000 0.000 0.275 50 K C 1.010 177.548 176.600 -0.102 0.000 0.999 50 K CA -0.214 56.003 56.287 -0.118 0.000 0.980 50 K CB 0.635 33.003 32.500 -0.220 0.000 0.919 50 K HN 0.647 nan 8.250 nan 0.000 0.484 51 I N 1.473 121.986 120.570 -0.095 0.000 2.361 51 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 51 I C 0.325 176.385 176.117 -0.095 0.000 1.133 51 I CA 1.483 62.738 61.300 -0.074 0.000 1.413 51 I CB 0.212 38.180 38.000 -0.055 0.000 1.073 51 I HN 0.562 nan 8.210 nan 0.000 0.424 52 Q N 1.111 120.825 119.800 -0.144 0.000 2.569 52 Q HA 0.477 4.817 4.340 -0.000 0.000 0.226 52 Q C -0.157 175.752 176.000 -0.152 0.000 1.136 52 Q CA -0.213 55.495 55.803 -0.159 0.000 0.947 52 Q CB 1.262 29.860 28.738 -0.233 0.000 1.218 52 Q HN 0.493 nan 8.270 nan 0.000 0.547 53 G N 1.254 109.989 108.800 -0.108 0.000 2.753 53 G HA2 0.750 4.710 3.960 -0.000 0.000 0.303 53 G HA3 0.750 4.710 3.960 -0.000 0.000 0.303 53 G C -1.424 173.426 174.900 -0.083 0.000 1.242 53 G CA -0.567 44.466 45.100 -0.111 0.000 0.810 53 G HN 0.346 nan 8.290 nan 0.000 0.515 54 I N 1.143 121.657 120.570 -0.092 0.000 2.692 54 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 54 I C -2.778 173.265 176.117 -0.123 0.000 1.200 54 I CA -1.521 59.723 61.300 -0.095 0.000 1.036 54 I CB 3.259 41.203 38.000 -0.093 0.000 1.258 54 I HN 0.515 nan 8.210 nan 0.000 0.421 55 P HA 0.361 nan 4.420 nan 0.000 0.292 55 P C -2.036 175.108 177.300 -0.260 0.000 0.916 55 P CA -0.621 62.386 63.100 -0.155 0.000 1.124 55 P CB 1.766 33.427 31.700 -0.065 0.000 1.358 56 H N 0.485 119.536 119.070 -0.033 0.000 2.569 56 H HA 0.328 4.884 4.556 -0.000 0.000 0.357 56 H C -0.171 175.153 175.328 -0.008 0.000 1.153 56 H CA -0.671 55.365 56.048 -0.020 0.000 1.193 56 H CB 1.037 30.788 29.762 -0.017 0.000 1.602 56 H HN 0.471 nan 8.280 nan 0.000 0.523 57 L N 1.535 122.843 121.223 0.141 0.000 4.393 57 L HA -0.301 4.039 4.340 -0.000 0.000 0.539 57 L C 0.436 177.344 176.870 0.064 0.000 1.009 57 L CA 1.086 55.976 54.840 0.084 0.000 0.545 57 L CB -1.111 40.993 42.059 0.074 0.000 0.724 57 L HN 1.123 nan 8.230 nan 0.000 1.058 58 R N 1.044 121.574 120.500 0.051 0.000 1.537 58 R HA 0.186 4.526 4.340 -0.000 0.000 0.030 58 R C -2.521 173.800 176.300 0.035 0.000 0.810 58 R CA -0.066 56.060 56.100 0.042 0.000 3.416 58 R CB -1.673 28.645 30.300 0.030 0.000 0.746 58 R HN 0.513 nan 8.270 nan 0.000 0.576 59 P HA 0.232 nan 4.420 nan 0.000 0.274 59 P C -0.044 177.276 177.300 0.034 0.000 1.237 59 P CA 1.315 64.428 63.100 0.021 0.000 0.793 59 P CB 1.243 32.948 31.700 0.009 0.000 0.977 60 T N -1.561 113.013 114.554 0.032 0.000 10.310 60 T HA -0.368 3.982 4.350 -0.000 0.000 0.612 60 T C 0.940 175.680 174.700 0.066 0.000 1.249 60 T CA 1.421 63.547 62.100 0.042 0.000 3.258 60 T CB -1.948 66.940 68.868 0.035 0.000 2.548 60 T HN 0.700 nan 8.240 nan 0.000 0.326 61 E N -0.539 119.710 120.200 0.081 0.000 3.357 61 E HA -0.282 4.068 4.350 -0.000 0.000 0.416 61 E C 0.690 177.401 176.600 0.185 0.000 1.565 61 E CA 2.594 59.067 56.400 0.122 0.000 1.422 61 E CB -1.701 28.066 29.700 0.113 0.000 1.536 61 E HN 1.104 nan 8.360 nan 0.000 0.459 62 Y N 0.820 121.132 120.300 0.020 0.000 2.462 62 Y HA 0.402 4.952 4.550 -0.000 0.000 0.253 62 Y C 1.275 177.183 175.900 0.013 0.000 1.095 62 Y CA 1.321 59.431 58.100 0.016 0.000 1.283 62 Y CB 0.489 38.959 38.460 0.016 0.000 1.138 62 Y HN 0.329 nan 8.280 nan 0.000 0.522 63 K N -0.870 119.542 120.400 0.021 0.000 1.827 63 K HA 0.283 4.603 4.320 -0.000 0.000 0.258 63 K C -1.126 175.474 176.600 -0.001 0.000 0.587 63 K CA -0.348 55.910 56.287 -0.049 0.000 0.419 63 K CB 0.171 32.659 32.500 -0.020 0.000 1.747 63 K HN -0.255 nan 8.250 nan 0.000 0.564 64 R N 1.684 122.191 120.500 0.010 0.000 2.345 64 R HA -0.126 4.214 4.340 -0.000 0.000 0.283 64 R C -2.616 173.684 176.300 -0.001 0.000 1.032 64 R CA 0.984 57.090 56.100 0.010 0.000 0.946 64 R CB -1.734 28.580 30.300 0.023 0.000 2.534 64 R HN 0.565 nan 8.270 nan 0.000 0.523 65 P HA -0.216 nan 4.420 nan 0.000 0.243 65 P C -0.691 176.611 177.300 0.003 0.000 1.300 65 P CA 0.846 63.944 63.100 -0.003 0.000 0.985 65 P CB 0.060 31.759 31.700 -0.002 0.000 0.523 66 R N 3.424 123.926 120.500 0.003 0.000 2.726 66 R HA 0.445 4.785 4.340 -0.000 0.000 0.272 66 R C 0.480 176.784 176.300 0.007 0.000 1.097 66 R CA -0.465 55.639 56.100 0.006 0.000 1.198 66 R CB -0.017 30.287 30.300 0.007 0.000 1.114 66 R HN 0.528 nan 8.270 nan 0.000 0.550 67 L N -1.558 119.669 121.223 0.008 0.000 3.418 67 L HA -0.161 4.179 4.340 -0.000 0.000 0.493 67 L C -1.063 175.815 176.870 0.013 0.000 1.315 67 L CA 0.467 55.311 54.840 0.007 0.000 0.885 67 L CB -3.089 38.969 42.059 -0.002 0.000 1.727 67 L HN 0.688 nan 8.230 nan 0.000 0.837 68 S N 1.791 117.505 115.700 0.022 0.000 2.596 68 S HA 0.943 5.413 4.470 -0.000 0.000 0.318 68 S C 0.335 174.969 174.600 0.056 0.000 1.097 68 S CA -0.440 57.779 58.200 0.033 0.000 1.080 68 S CB 2.937 66.152 63.200 0.025 0.000 0.991 68 S HN 0.668 nan 8.310 nan 0.000 0.471 69 R N 1.405 121.956 120.500 0.086 0.000 3.585 69 R HA 0.148 4.488 4.340 -0.000 0.000 0.254 69 R C -2.094 174.294 176.300 0.146 0.000 0.845 69 R CA -0.964 55.242 56.100 0.177 0.000 0.762 69 R CB -0.315 30.113 30.300 0.214 0.000 1.536 69 R HN 0.519 nan 8.270 nan 0.000 0.473 70 N N 0.486 119.275 118.700 0.148 0.000 5.174 70 N HA -0.034 4.706 4.740 -0.000 0.000 0.297 70 N C -0.591 174.957 175.510 0.063 0.000 0.891 70 N CA 0.573 53.650 53.050 0.045 0.000 0.675 70 N CB -0.960 37.524 38.487 -0.005 0.000 1.755 70 N HN 0.885 nan 8.380 nan 0.000 0.708 71 R N -1.364 119.164 120.500 0.046 0.000 4.055 71 R HA -0.176 4.164 4.340 -0.000 0.000 0.358 71 R C -0.114 176.150 176.300 -0.059 0.000 0.241 71 R CA 0.389 56.423 56.100 -0.110 0.000 1.167 71 R CB -0.546 29.554 30.300 -0.333 0.000 1.098 71 R HN 0.336 nan 8.270 nan 0.000 0.514 72 R N 1.031 121.478 120.500 -0.087 0.000 2.553 72 R HA 0.437 4.777 4.340 -0.000 0.000 0.263 72 R C -0.371 175.899 176.300 -0.050 0.000 1.066 72 R CA 0.465 56.525 56.100 -0.067 0.000 1.135 72 R CB 1.538 31.778 30.300 -0.100 0.000 1.148 72 R HN 0.732 nan 8.270 nan 0.000 0.558 73 T N -1.327 113.205 114.554 -0.037 0.000 2.909 73 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 73 T C -1.213 173.471 174.700 -0.027 0.000 1.073 73 T CA -0.608 61.477 62.100 -0.025 0.000 0.999 73 T CB 1.475 70.336 68.868 -0.012 0.000 1.098 73 T HN 0.130 nan 8.240 nan 0.000 0.477 74 V N 4.217 124.117 119.914 -0.024 0.000 2.680 74 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 74 V C -0.391 175.696 176.094 -0.010 0.000 1.052 74 V CA -1.061 61.227 62.300 -0.020 0.000 0.908 74 V CB 1.995 33.801 31.823 -0.028 0.000 1.001 74 V HN 0.977 nan 8.190 nan 0.000 0.431 75 N N 4.219 122.914 118.700 -0.008 0.000 2.392 75 N HA 0.447 5.186 4.740 -0.000 0.000 0.283 75 N C -0.963 174.543 175.510 -0.008 0.000 1.003 75 N CA -0.518 52.530 53.050 -0.004 0.000 0.892 75 N CB 1.801 40.285 38.487 -0.005 0.000 1.193 75 N HN 0.701 nan 8.380 nan 0.000 0.487 76 R N 4.936 125.436 120.500 -0.001 0.000 2.500 76 R HA 0.422 4.762 4.340 -0.000 0.000 0.299 76 R C -2.751 173.551 176.300 0.003 0.000 1.038 76 R CA -1.228 54.870 56.100 -0.004 0.000 0.903 76 R CB 1.984 32.290 30.300 0.009 0.000 1.177 76 R HN 0.441 nan 8.270 nan 0.000 0.455 77 P HA 0.203 nan 4.420 nan 0.000 0.293 77 P C -0.090 177.241 177.300 0.052 0.000 1.304 77 P CA -0.058 63.036 63.100 -0.008 0.000 0.767 77 P CB 0.582 32.222 31.700 -0.101 0.000 1.247 78 Y N -1.460 118.840 120.300 0.000 0.000 2.796 78 Y HA -0.342 4.208 4.550 -0.000 0.000 0.472 78 Y C 1.909 177.807 175.900 -0.003 0.000 1.126 78 Y CA 1.643 59.740 58.100 -0.005 0.000 2.780 78 Y CB -2.475 35.983 38.460 -0.003 0.000 1.152 78 Y HN 0.686 nan 8.280 nan 0.000 0.616 79 G N -2.410 106.510 108.800 0.200 0.000 2.916 79 G HA2 0.478 4.438 3.960 -0.000 0.000 0.144 79 G HA3 0.478 4.438 3.960 -0.000 0.000 0.144 79 G C 0.721 175.672 174.900 0.085 0.000 1.484 79 G CA 0.555 45.716 45.100 0.102 0.000 0.984 79 G HN 0.999 nan 8.290 nan 0.000 0.720 80 G N -0.976 107.871 108.800 0.078 0.000 2.624 80 G HA2 0.576 4.536 3.960 -0.000 0.000 0.217 80 G HA3 0.576 4.536 3.960 -0.000 0.000 0.217 80 G C 0.133 175.053 174.900 0.033 0.000 1.506 80 G CA 0.962 46.097 45.100 0.059 0.000 1.072 80 G HN 1.544 nan 8.290 nan 0.000 0.568 81 V N -2.910 117.014 119.914 0.015 0.000 4.355 81 V HA 0.131 4.251 4.120 -0.000 0.000 0.346 81 V C -0.265 175.828 176.094 -0.001 0.000 2.010 81 V CA 1.179 63.485 62.300 0.011 0.000 0.964 81 V CB -0.166 31.669 31.823 0.021 0.000 0.753 81 V HN 1.300 nan 8.190 nan 0.000 0.454 82 L N -0.837 120.386 121.223 -0.000 0.000 1.465 82 L HA 0.380 4.720 4.340 -0.000 0.000 0.144 82 L C 1.785 178.659 176.870 0.007 0.000 1.333 82 L CA 1.294 56.136 54.840 0.003 0.000 1.203 82 L CB -0.564 41.484 42.059 -0.017 0.000 2.504 82 L HN 0.746 nan 8.230 nan 0.000 0.485 83 S N 1.409 117.109 115.700 -0.001 0.000 2.359 83 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 83 S C 2.030 176.636 174.600 0.009 0.000 1.035 83 S CA 1.705 59.905 58.200 -0.000 0.000 1.018 83 S CB -1.687 61.510 63.200 -0.006 0.000 0.876 83 S HN 0.590 nan 8.310 nan 0.000 0.448 84 G N 2.924 111.731 108.800 0.012 0.000 2.446 84 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 84 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 84 G C -0.561 174.352 174.900 0.022 0.000 1.168 84 G CA 0.989 46.098 45.100 0.015 0.000 0.771 84 G HN 0.525 nan 8.290 nan 0.000 0.551 85 P HA -0.070 nan 4.420 nan 0.000 0.215 85 P C 2.287 179.613 177.300 0.042 0.000 1.153 85 P CA 2.024 65.148 63.100 0.039 0.000 0.853 85 P CB -0.175 31.554 31.700 0.049 0.000 0.788 86 A N -0.674 122.175 122.820 0.049 0.000 1.908 86 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 86 A C 2.359 179.981 177.584 0.063 0.000 1.181 86 A CA 1.941 54.026 52.037 0.081 0.000 0.627 86 A CB -1.771 17.271 19.000 0.071 0.000 0.818 86 A HN 0.029 nan 8.150 nan 0.000 0.445 87 V N 0.056 119.990 119.914 0.032 0.000 2.287 87 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 87 V C 2.670 178.754 176.094 -0.016 0.000 1.053 87 V CA 2.409 64.711 62.300 0.004 0.000 1.027 87 V CB -0.825 30.998 31.823 0.001 0.000 0.646 87 V HN 0.561 nan 8.190 nan 0.000 0.447 88 R N -0.261 120.238 120.500 -0.001 0.000 2.083 88 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 88 R C 2.307 178.596 176.300 -0.017 0.000 1.137 88 R CA 1.903 58.001 56.100 -0.004 0.000 0.951 88 R CB -0.400 29.912 30.300 0.021 0.000 0.851 88 R HN 0.628 nan 8.270 nan 0.000 0.434 89 E N 0.289 120.487 120.200 -0.003 0.000 2.085 89 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 89 E C 2.158 178.720 176.600 -0.064 0.000 0.994 89 E CA 1.213 57.602 56.400 -0.019 0.000 0.801 89 E CB -0.044 29.661 29.700 0.009 0.000 0.743 89 E HN 0.300 nan 8.360 nan 0.000 0.453 90 R N 0.395 120.858 120.500 -0.062 0.000 2.073 90 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 90 R C 2.437 178.649 176.300 -0.146 0.000 1.134 90 R CA 1.270 57.314 56.100 -0.094 0.000 0.952 90 R CB -0.332 29.937 30.300 -0.052 0.000 0.850 90 R HN 0.188 nan 8.270 nan 0.000 0.433 91 I N 0.541 121.001 120.570 -0.183 0.000 2.142 91 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 91 I C 2.238 178.110 176.117 -0.409 0.000 1.078 91 I CA 1.458 62.542 61.300 -0.360 0.000 1.343 91 I CB -0.341 37.454 38.000 -0.343 0.000 1.046 91 I HN 0.104 nan 8.210 nan 0.000 0.405 92 I N 0.571 121.054 120.570 -0.145 0.000 2.163 92 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 92 I C 2.726 178.870 176.117 0.045 0.000 1.085 92 I CA 1.511 62.840 61.300 0.048 0.000 1.347 92 I CB -0.502 37.544 38.000 0.077 0.000 1.044 92 I HN 0.146 nan 8.210 nan 0.000 0.408 93 R N 1.021 121.503 120.500 -0.030 0.000 2.091 93 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 93 R C 2.493 178.779 176.300 -0.025 0.000 1.136 93 R CA 1.537 57.619 56.100 -0.030 0.000 0.959 93 R CB -0.678 29.585 30.300 -0.063 0.000 0.856 93 R HN 0.401 nan 8.270 nan 0.000 0.437 94 A N 1.173 123.936 122.820 -0.094 0.000 1.865 94 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 94 A C 1.891 179.487 177.584 0.021 0.000 1.191 94 A CA 1.429 53.408 52.037 -0.098 0.000 0.623 94 A CB -0.701 18.169 19.000 -0.216 0.000 0.826 94 A HN 0.195 nan 8.150 nan 0.000 0.444 95 F N 0.160 120.103 119.950 -0.011 0.000 2.091 95 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 95 F C 2.202 177.997 175.800 -0.010 0.000 1.103 95 F CA 1.139 59.133 58.000 -0.010 0.000 1.228 95 F CB -1.174 37.819 39.000 -0.010 0.000 0.984 95 F HN 0.095 nan 8.300 nan 0.000 0.477 96 L N -0.735 120.614 121.223 0.210 0.000 2.042 96 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 96 L C 2.439 179.353 176.870 0.073 0.000 1.076 96 L CA 0.844 55.747 54.840 0.105 0.000 0.749 96 L CB -0.900 41.202 42.059 0.072 0.000 0.893 96 L HN -0.005 nan 8.230 nan 0.000 0.432 97 V N -0.244 119.707 119.914 0.062 0.000 2.287 97 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 97 V C 2.572 178.697 176.094 0.052 0.000 1.053 97 V CA 1.781 64.109 62.300 0.047 0.000 1.027 97 V CB -0.520 31.322 31.823 0.031 0.000 0.646 97 V HN 0.464 nan 8.190 nan 0.000 0.447 98 E N 0.008 120.253 120.200 0.075 0.000 2.085 98 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 98 E C 2.233 178.864 176.600 0.051 0.000 0.994 98 E CA 1.454 57.897 56.400 0.072 0.000 0.801 98 E CB -0.457 29.313 29.700 0.117 0.000 0.743 98 E HN 0.759 nan 8.360 nan 0.000 0.453 99 E N 1.274 121.506 120.200 0.053 0.000 2.085 99 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 99 E C 2.053 178.666 176.600 0.022 0.000 0.994 99 E CA 1.456 57.872 56.400 0.027 0.000 0.801 99 E CB -0.026 29.691 29.700 0.027 0.000 0.743 99 E HN 0.147 nan 8.360 nan 0.000 0.453 100 Q N 0.866 120.684 119.800 0.030 0.000 2.096 100 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 100 Q C 1.618 177.629 176.000 0.018 0.000 0.982 100 Q CA 1.924 57.743 55.803 0.026 0.000 0.850 100 Q CB -0.055 28.704 28.738 0.036 0.000 0.901 100 Q HN 0.218 nan 8.270 nan 0.000 0.422 101 K N 0.589 120.999 120.400 0.016 0.000 2.678 101 K HA -0.090 4.230 4.320 -0.000 0.000 0.194 101 K C 0.043 176.646 176.600 0.005 0.000 1.031 101 K CA 0.059 56.351 56.287 0.009 0.000 0.961 101 K CB -0.319 32.187 32.500 0.010 0.000 0.793 101 K HN 0.319 nan 8.250 nan 0.000 0.492 102 I N 1.582 122.155 120.570 0.005 0.000 3.126 102 I HA -0.129 4.041 4.170 -0.000 0.000 0.308 102 I C 0.950 177.066 176.117 -0.000 0.000 0.967 102 I CA 0.970 62.271 61.300 0.002 0.000 1.891 102 I CB -0.734 37.267 38.000 0.000 0.000 1.253 102 I HN 0.020 nan 8.210 nan 0.000 0.852 103 V N 0.182 120.095 119.914 -0.001 0.000 3.799 103 V HA -0.074 4.046 4.120 -0.000 0.000 0.274 103 V C 1.331 177.422 176.094 -0.004 0.000 1.719 103 V CA 0.161 62.459 62.300 -0.003 0.000 1.171 103 V CB 0.073 31.894 31.823 -0.003 0.000 0.963 103 V HN 0.461 nan 8.190 nan 0.000 0.383 104 K N 0.816 121.214 120.400 -0.004 0.000 1.940 104 K HA -0.458 3.862 4.320 -0.000 0.000 0.138 104 K C 1.529 178.125 176.600 -0.006 0.000 0.893 104 K CA 2.771 59.056 56.287 -0.005 0.000 0.361 104 K CB -1.192 31.305 32.500 -0.004 0.000 0.695 104 K HN 0.372 nan 8.250 nan 0.000 0.838 105 K N 0.449 120.846 120.400 -0.006 0.000 2.495 105 K HA -0.373 3.947 4.320 -0.000 0.000 0.209 105 K C 1.620 178.216 176.600 -0.006 0.000 0.969 105 K CA 3.030 59.314 56.287 -0.006 0.000 0.901 105 K CB -0.421 32.076 32.500 -0.005 0.000 1.111 105 K HN 0.300 nan 8.250 nan 0.000 0.506 106 V N -0.774 119.137 119.914 -0.006 0.000 2.251 106 V HA -0.093 4.027 4.120 -0.000 0.000 0.233 106 V C 1.894 177.984 176.094 -0.007 0.000 1.041 106 V CA 1.954 64.251 62.300 -0.006 0.000 1.000 106 V CB -0.367 31.453 31.823 -0.004 0.000 0.643 106 V HN 0.561 nan 8.190 nan 0.000 0.460 107 L N -2.469 118.749 121.223 -0.007 0.000 5.473 107 L HA 0.267 4.607 4.340 -0.000 0.000 0.554 107 L C 0.278 177.145 176.870 -0.005 0.000 0.724 107 L CA 0.878 55.715 54.840 -0.007 0.000 2.268 107 L CB 0.211 42.268 42.059 -0.004 0.000 1.746 107 L HN 0.411 nan 8.230 nan 0.000 0.567 108 K N -0.551 119.847 120.400 -0.005 0.000 6.688 108 K HA 0.032 4.352 4.320 -0.000 0.000 0.439 108 K C -0.122 176.476 176.600 -0.004 0.000 0.712 108 K CA 1.546 57.829 56.287 -0.007 0.000 1.848 108 K CB -1.235 31.258 32.500 -0.012 0.000 0.543 108 K HN 0.203 nan 8.250 nan 0.000 0.689 109 I N 0.659 121.228 120.570 -0.002 0.000 2.648 109 I HA 0.566 4.736 4.170 -0.000 0.000 0.304 109 I C 0.246 176.368 176.117 0.008 0.000 1.009 109 I CA -0.204 61.098 61.300 0.003 0.000 1.114 109 I CB 1.885 39.885 38.000 -0.000 0.000 1.293 109 I HN 0.493 nan 8.210 nan 0.000 0.449 110 Q N 4.748 124.555 119.800 0.011 0.000 3.011 110 Q HA 0.447 4.787 4.340 -0.000 0.000 0.223 110 Q C -0.738 175.271 176.000 0.014 0.000 1.127 110 Q CA 0.037 55.846 55.803 0.009 0.000 0.412 110 Q CB 0.366 29.107 28.738 0.004 0.000 5.323 110 Q HN 0.607 nan 8.270 nan 0.000 0.286 111 K N -0.271 120.137 120.400 0.013 0.000 2.118 111 K HA 0.214 4.534 4.320 -0.000 0.000 0.240 111 K C 0.911 177.517 176.600 0.010 0.000 1.035 111 K CA 0.668 56.960 56.287 0.008 0.000 0.899 111 K CB 0.560 33.062 32.500 0.003 0.000 1.085 111 K HN 0.694 nan 8.250 nan 0.000 0.498 112 T N -0.119 114.438 114.554 0.005 0.000 2.496 112 T HA -0.221 4.129 4.350 -0.000 0.000 0.254 112 T C 1.645 176.347 174.700 0.002 0.000 1.161 112 T CA 1.724 63.825 62.100 0.003 0.000 1.231 112 T CB -0.405 68.462 68.868 -0.000 0.000 0.866 112 T HN 0.687 nan 8.240 nan 0.000 0.396 113 K N 1.699 122.100 120.400 0.001 0.000 2.020 113 K HA 0.158 4.478 4.320 -0.000 0.000 0.206 113 K C 0.880 177.480 176.600 0.000 0.000 1.038 113 K CA 0.756 57.044 56.287 0.001 0.000 0.947 113 K CB 0.117 32.618 32.500 0.002 0.000 0.744 113 K HN 0.460 nan 8.250 nan 0.000 0.442 114 E N 0.626 120.826 120.200 -0.001 0.000 2.234 114 E HA 0.261 4.611 4.350 -0.000 0.000 0.266 114 E C -1.388 175.210 176.600 -0.003 0.000 0.877 114 E CA -0.804 55.594 56.400 -0.002 0.000 0.758 114 E CB 2.214 31.913 29.700 -0.002 0.000 1.170 114 E HN 0.099 nan 8.360 nan 0.000 0.415 115 K N 0.885 121.282 120.400 -0.004 0.000 2.118 115 K HA 0.378 4.698 4.320 -0.000 0.000 0.267 115 K C -0.397 176.200 176.600 -0.005 0.000 0.991 115 K CA -0.025 56.261 56.287 -0.002 0.000 0.916 115 K CB 1.558 34.057 32.500 -0.001 0.000 1.041 115 K HN 0.286 nan 8.250 nan 0.000 0.455 116 T N 0.912 115.464 114.554 -0.004 0.000 2.906 116 T HA 0.509 4.859 4.350 -0.000 0.000 0.295 116 T C -1.415 173.281 174.700 -0.007 0.000 1.061 116 T CA -0.671 61.424 62.100 -0.009 0.000 1.000 116 T CB 1.128 69.987 68.868 -0.014 0.000 1.103 116 T HN 0.712 nan 8.240 nan 0.000 0.486 117 T N 1.399 115.944 114.554 -0.014 0.000 2.876 117 T HA 0.723 5.073 4.350 -0.000 0.000 0.289 117 T C -0.557 174.122 174.700 -0.036 0.000 1.014 117 T CA -1.063 61.030 62.100 -0.013 0.000 0.986 117 T CB 1.428 70.290 68.868 -0.009 0.000 1.021 117 T HN 0.416 nan 8.240 nan 0.000 0.458 118 K N 1.384 121.759 120.400 -0.041 0.000 2.219 118 K HA 0.496 4.816 4.320 -0.000 0.000 0.258 118 K C 0.852 177.405 176.600 -0.077 0.000 1.008 118 K CA -0.132 56.106 56.287 -0.082 0.000 0.928 118 K CB 0.665 33.121 32.500 -0.074 0.000 0.983 118 K HN 0.697 nan 8.250 nan 0.000 0.484 119 S N 0.000 115.609 115.700 -0.152 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 119 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517