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 1le7_1_B DATA FIRST_RESID 1 DATA SEQUENCE GILELAGTVG cVGPRTPIAY MKYGcFcGLG GHGQPRDAID WccHGHDccY DATA SEQUENCE TRAEEAGcSP KTERYSWQcV NQSVLcGPAE NKcQELLcKc DQEIANcLAQ DATA SEQUENCE TEYNLKYLFY PQFLcEPDSP KcD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.927 174.900 0.046 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 I N 0.005 120.620 120.570 0.074 0.000 2.121 2 I HA -0.216 3.954 4.170 0.000 0.000 0.243 2 I C 2.484 178.627 176.117 0.044 0.000 1.047 2 I CA 2.220 63.569 61.300 0.081 0.000 1.308 2 I CB -0.391 37.653 38.000 0.073 0.000 1.015 2 I HN 0.425 nan 8.210 nan 0.000 0.410 3 L N 0.264 121.500 121.223 0.021 0.000 2.012 3 L HA -0.219 4.121 4.340 0.000 0.000 0.210 3 L C 2.457 179.337 176.870 0.018 0.000 1.073 3 L CA 1.967 56.824 54.840 0.027 0.000 0.748 3 L CB -1.065 41.011 42.059 0.027 0.000 0.891 3 L HN 0.243 nan 8.230 nan 0.000 0.431 4 E N -0.715 119.439 120.200 -0.077 0.000 2.110 4 E HA -0.217 4.133 4.350 0.000 0.000 0.193 4 E C 2.015 178.488 176.600 -0.212 0.000 0.988 4 E CA 0.908 57.178 56.400 -0.216 0.000 0.804 4 E CB -0.437 28.834 29.700 -0.715 0.000 0.745 4 E HN 0.263 nan 8.360 nan 0.000 0.458 5 L N 0.523 121.710 121.223 -0.060 0.000 2.017 5 L HA -0.087 4.253 4.340 0.000 0.000 0.208 5 L C 2.055 178.884 176.870 -0.068 0.000 1.073 5 L CA 2.211 57.035 54.840 -0.027 0.000 0.745 5 L CB -0.931 41.176 42.059 0.080 0.000 0.894 5 L HN 0.104 nan 8.230 nan 0.000 0.432 6 A N -0.506 122.306 122.820 -0.013 0.000 1.902 6 A HA -0.030 4.290 4.320 0.000 0.000 0.217 6 A C 2.324 179.925 177.584 0.029 0.000 1.181 6 A CA 1.526 53.573 52.037 0.017 0.000 0.623 6 A CB -1.594 17.434 19.000 0.047 0.000 0.818 6 A HN 0.550 nan 8.150 nan 0.000 0.443 7 G N -0.251 108.581 108.800 0.053 0.000 2.433 7 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 7 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 7 G C 1.802 176.724 174.900 0.036 0.000 1.186 7 G CA 2.282 47.495 45.100 0.189 0.000 0.779 7 G HN 0.685 nan 8.290 nan 0.000 0.543 8 T N -0.474 113.827 114.554 -0.422 0.000 2.759 8 T HA -0.125 4.225 4.350 0.000 0.000 0.269 8 T C 2.274 176.873 174.700 -0.167 0.000 1.042 8 T CA 1.568 63.352 62.100 -0.527 0.000 1.140 8 T CB -0.550 67.943 68.868 -0.626 0.000 0.864 8 T HN 0.021 nan 8.240 nan 0.000 0.455 9 V N 1.875 121.717 119.914 -0.120 0.000 2.358 9 V HA 0.045 4.165 4.120 0.000 0.000 0.246 9 V C 3.095 179.202 176.094 0.022 0.000 1.047 9 V CA 1.754 64.014 62.300 -0.066 0.000 1.035 9 V CB -1.418 30.360 31.823 -0.075 0.000 0.658 9 V HN 0.686 nan 8.190 nan 0.000 0.452 10 G N -1.333 107.500 108.800 0.054 0.000 2.408 10 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 10 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 10 G C 1.900 176.857 174.900 0.095 0.000 1.150 10 G CA 1.074 46.223 45.100 0.082 0.000 0.776 10 G HN 0.542 nan 8.290 nan 0.000 0.542 11 c N 0.112 118.794 118.600 0.136 0.000 2.393 11 c HA -0.057 4.513 4.570 0.000 0.000 0.276 11 c C 2.993 177.148 174.090 0.109 0.000 1.215 11 c CA 1.576 58.008 56.329 0.171 0.000 1.743 11 c CB -0.945 41.757 42.510 0.320 0.000 2.044 11 c HN 0.226 nan 8.230 nan 0.000 0.464 12 V N 1.066 121.026 119.914 0.076 0.000 2.446 12 V HA 0.207 4.327 4.120 0.000 0.000 0.244 12 V C 1.872 177.990 176.094 0.040 0.000 1.039 12 V CA 1.305 63.634 62.300 0.050 0.000 1.045 12 V CB -1.449 30.387 31.823 0.022 0.000 0.681 12 V HN 0.718 nan 8.190 nan 0.000 0.459 13 G N 0.902 109.727 108.800 0.042 0.000 2.616 13 G HA2 0.324 4.284 3.960 0.000 0.000 0.268 13 G HA3 0.324 4.284 3.960 0.000 0.000 0.268 13 G C -1.319 173.612 174.900 0.052 0.000 1.213 13 G CA -0.244 44.889 45.100 0.055 0.000 0.926 13 G HN 0.344 nan 8.290 nan 0.000 0.523 14 P HA 0.172 nan 4.420 nan 0.000 0.268 14 P C -0.016 177.283 177.300 -0.000 0.000 1.329 14 P CA 0.077 63.193 63.100 0.025 0.000 0.899 14 P CB 0.405 32.121 31.700 0.026 0.000 1.378 15 R N -2.424 118.078 120.500 0.003 0.000 2.799 15 R HA 0.564 4.904 4.340 0.000 0.000 0.270 15 R C -0.655 175.614 176.300 -0.051 0.000 1.010 15 R CA -0.695 55.364 56.100 -0.068 0.000 0.916 15 R CB -0.046 30.149 30.300 -0.175 0.000 1.228 15 R HN -0.317 nan 8.270 nan 0.000 0.469 16 T N 0.862 115.356 114.554 -0.099 0.000 2.940 16 T HA 0.117 4.467 4.350 0.000 0.000 0.309 16 T C -1.637 173.027 174.700 -0.059 0.000 1.056 16 T CA -1.204 60.859 62.100 -0.063 0.000 1.137 16 T CB 0.569 69.391 68.868 -0.077 0.000 0.976 16 T HN 0.445 nan 8.240 nan 0.000 0.547 17 P HA 0.035 nan 4.420 nan 0.000 0.220 17 P C 1.488 178.829 177.300 0.068 0.000 1.148 17 P CA 0.880 64.053 63.100 0.121 0.000 0.803 17 P CB -0.020 31.736 31.700 0.093 0.000 0.782 18 I N -0.681 119.887 120.570 -0.004 0.000 2.530 18 I HA -0.231 3.939 4.170 0.000 0.000 0.257 18 I C 2.052 178.117 176.117 -0.087 0.000 1.179 18 I CA 1.035 62.328 61.300 -0.012 0.000 1.440 18 I CB -0.581 37.414 38.000 -0.008 0.000 1.087 18 I HN -0.054 nan 8.210 nan 0.000 0.440 19 A N -0.139 122.531 122.820 -0.251 0.000 2.172 19 A HA -0.140 4.180 4.320 0.000 0.000 0.216 19 A C 1.524 178.883 177.584 -0.376 0.000 1.154 19 A CA 1.166 52.957 52.037 -0.410 0.000 0.701 19 A CB -0.609 17.940 19.000 -0.751 0.000 0.789 19 A HN 0.565 nan 8.150 nan 0.000 0.465 20 Y N -2.347 117.961 120.300 0.013 0.000 2.531 20 Y HA 0.309 4.860 4.550 0.000 0.000 0.249 20 Y C 1.828 177.734 175.900 0.011 0.000 1.168 20 Y CA -0.026 58.059 58.100 -0.025 0.000 1.226 20 Y CB -0.101 38.298 38.460 -0.102 0.000 1.177 20 Y HN 0.265 nan 8.280 nan 0.000 0.527 21 M N 0.202 119.878 119.600 0.127 0.000 2.080 21 M HA -0.153 4.327 4.480 0.000 0.000 0.260 21 M C 0.412 176.802 176.300 0.150 0.000 1.068 21 M CA 1.885 57.262 55.300 0.128 0.000 1.109 21 M CB 0.386 33.060 32.600 0.124 0.000 1.342 21 M HN -0.169 nan 8.290 nan 0.000 0.405 22 K N 0.113 120.593 120.400 0.134 0.000 2.705 22 K HA 0.213 4.533 4.320 0.000 0.000 0.238 22 K C -2.324 174.349 176.600 0.121 0.000 0.996 22 K CA -0.291 56.100 56.287 0.173 0.000 1.007 22 K CB 0.949 33.672 32.500 0.372 0.000 1.206 22 K HN 0.233 nan 8.250 nan 0.000 0.488 23 Y N 1.281 121.580 120.300 -0.001 0.000 2.482 23 Y HA 0.433 4.983 4.550 -0.000 0.000 0.334 23 Y C 0.343 176.200 175.900 -0.071 0.000 1.091 23 Y CA 0.521 58.597 58.100 -0.040 0.000 1.027 23 Y CB 1.493 39.924 38.460 -0.048 0.000 1.306 23 Y HN 0.799 nan 8.280 nan 0.000 0.446 24 G N 2.247 110.894 108.800 -0.255 0.000 2.575 24 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 24 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 24 G C 0.586 175.319 174.900 -0.279 0.000 1.264 24 G CA 0.044 44.904 45.100 -0.400 0.000 0.935 24 G HN 1.074 nan 8.290 nan 0.000 0.568 25 c N -0.753 117.624 118.600 -0.371 0.000 2.780 25 c HA 0.485 5.055 4.570 0.000 0.000 0.267 25 c C 1.973 175.638 174.090 -0.707 0.000 1.266 25 c CA 1.050 57.056 56.329 -0.538 0.000 1.709 25 c CB -1.158 40.912 42.510 -0.734 0.000 1.975 25 c HN 0.441 nan 8.230 nan 0.000 0.582 26 F N -1.283 118.580 119.950 -0.144 0.000 2.789 26 F HA 0.235 4.762 4.527 -0.000 0.000 0.320 26 F C 1.113 176.901 175.800 -0.020 0.000 1.079 26 F CA -0.272 57.687 58.000 -0.068 0.000 1.205 26 F CB -0.282 38.686 39.000 -0.054 0.000 1.046 26 F HN -0.032 nan 8.300 nan 0.000 0.586 27 c N 2.366 121.057 118.600 0.151 0.000 2.416 27 c HA 0.686 5.256 4.570 0.000 0.000 0.355 27 c C 0.892 175.050 174.090 0.113 0.000 1.211 27 c CA -0.294 56.107 56.329 0.121 0.000 1.699 27 c CB -1.226 41.380 42.510 0.160 0.000 2.310 27 c HN 0.716 nan 8.230 nan 0.000 0.539 28 G N 3.245 112.102 108.800 0.095 0.000 2.406 28 G HA2 0.042 4.002 3.960 0.000 0.000 0.680 28 G HA3 0.042 4.002 3.960 0.000 0.000 0.680 28 G C -0.821 174.135 174.900 0.093 0.000 1.338 28 G CA -1.301 43.858 45.100 0.099 0.000 0.941 28 G HN 0.745 nan 8.290 nan 0.000 0.633 29 L N 1.254 122.535 121.223 0.097 0.000 2.769 29 L HA 0.246 4.586 4.340 0.000 0.000 0.293 29 L C 1.748 178.667 176.870 0.081 0.000 1.224 29 L CA 1.504 56.401 54.840 0.095 0.000 0.906 29 L CB -0.890 41.221 42.059 0.087 0.000 1.193 29 L HN 2.530 nan 8.230 nan 0.000 0.488 30 G N 2.177 111.034 108.800 0.095 0.000 2.804 30 G HA2 0.247 4.207 3.960 0.000 0.000 0.230 30 G HA3 0.247 4.207 3.960 0.000 0.000 0.230 30 G C -0.061 174.871 174.900 0.054 0.000 1.386 30 G CA -0.417 44.736 45.100 0.089 0.000 0.875 30 G HN 1.512 nan 8.290 nan 0.000 0.557 31 G N -0.766 108.040 108.800 0.010 0.000 2.270 31 G HA2 0.760 4.720 3.960 0.000 0.000 0.295 31 G HA3 0.760 4.720 3.960 0.000 0.000 0.295 31 G C -1.096 173.621 174.900 -0.304 0.000 1.732 31 G CA 0.460 45.405 45.100 -0.258 0.000 0.909 31 G HN 2.986 nan 8.290 nan 0.000 0.730 32 H N -0.360 118.237 119.070 -0.789 0.000 3.024 32 H HA 0.931 5.487 4.556 0.000 0.000 0.324 32 H C 0.356 175.382 175.328 -0.504 0.000 1.347 32 H CA -0.147 55.646 56.048 -0.425 0.000 1.182 32 H CB 1.474 31.166 29.762 -0.116 0.000 1.889 32 H HN 2.428 nan 8.280 nan 0.000 0.528 33 G N 0.438 109.271 108.800 0.056 0.000 2.409 33 G HA2 0.122 4.082 3.960 0.000 0.000 0.421 33 G HA3 0.122 4.082 3.960 0.000 0.000 0.421 33 G C -1.312 173.633 174.900 0.075 0.000 1.259 33 G CA -0.481 44.638 45.100 0.031 0.000 1.011 33 G HN 0.810 nan 8.290 nan 0.000 0.497 34 Q N 0.979 120.758 119.800 -0.034 0.000 2.322 34 Q HA 0.606 4.946 4.340 0.000 0.000 0.256 34 Q C -2.288 173.556 176.000 -0.261 0.000 0.960 34 Q CA -1.649 54.081 55.803 -0.122 0.000 0.934 34 Q CB 1.094 29.779 28.738 -0.088 0.000 1.200 34 Q HN 0.398 nan 8.270 nan 0.000 0.435 35 P HA -0.066 nan 4.420 nan 0.000 0.261 35 P C -0.060 176.844 177.300 -0.660 0.000 1.173 35 P CA 0.106 62.736 63.100 -0.782 0.000 0.760 35 P CB 0.678 31.144 31.700 -2.056 0.000 0.783 36 R N 2.296 122.417 120.500 -0.631 0.000 2.119 36 R HA 0.017 4.357 4.340 0.000 0.000 0.222 36 R C 0.743 176.736 176.300 -0.511 0.000 1.088 36 R CA 1.388 57.059 56.100 -0.715 0.000 0.984 36 R CB -0.501 28.915 30.300 -1.473 0.000 0.884 36 R HN 0.664 nan 8.270 nan 0.000 0.447 37 D N -3.275 116.882 120.400 -0.405 0.000 2.838 37 D HA 0.193 4.833 4.640 0.000 0.000 0.334 37 D C 0.485 176.828 176.300 0.072 0.000 1.315 37 D CA -0.036 53.912 54.000 -0.086 0.000 0.917 37 D CB -0.017 40.782 40.800 -0.002 0.000 1.435 37 D HN -0.159 nan 8.370 nan 0.000 0.517 38 A N 0.210 123.126 122.820 0.160 0.000 1.865 38 A HA -0.105 4.215 4.320 0.000 0.000 0.217 38 A C 2.348 179.999 177.584 0.113 0.000 1.191 38 A CA 2.089 54.239 52.037 0.189 0.000 0.623 38 A CB -1.163 17.901 19.000 0.107 0.000 0.826 38 A HN 0.570 nan 8.150 nan 0.000 0.444 39 I N -0.376 120.211 120.570 0.027 0.000 2.151 39 I HA -0.290 3.880 4.170 0.000 0.000 0.243 39 I C 2.248 178.324 176.117 -0.068 0.000 1.080 39 I CA 2.026 63.279 61.300 -0.079 0.000 1.339 39 I CB -0.460 37.390 38.000 -0.249 0.000 1.039 39 I HN 0.334 nan 8.210 nan 0.000 0.409 40 D N -0.301 120.080 120.400 -0.032 0.000 2.218 40 D HA -0.196 4.444 4.640 0.000 0.000 0.204 40 D C 1.972 178.195 176.300 -0.128 0.000 0.976 40 D CA 1.164 55.126 54.000 -0.064 0.000 0.853 40 D CB -0.082 40.599 40.800 -0.198 0.000 0.939 40 D HN 0.328 nan 8.370 nan 0.000 0.481 41 W N -0.335 120.908 121.300 -0.094 0.000 2.418 41 W HA -0.079 4.581 4.660 0.000 0.000 0.292 41 W C 2.676 179.139 176.519 -0.094 0.000 1.213 41 W CA 0.336 57.609 57.345 -0.120 0.000 1.283 41 W CB -0.287 29.109 29.460 -0.107 0.000 1.119 41 W HN 0.025 nan 8.180 nan 0.000 0.542 42 c N -1.108 117.569 118.600 0.129 0.000 2.429 42 c HA -0.224 4.346 4.570 0.000 0.000 0.277 42 c C 2.568 176.637 174.090 -0.035 0.000 1.262 42 c CA 0.757 57.088 56.329 0.003 0.000 1.733 42 c CB -1.458 40.988 42.510 -0.107 0.000 2.010 42 c HN 0.426 nan 8.230 nan 0.000 0.483 43 c N -0.689 117.881 118.600 -0.050 0.000 2.456 43 c HA -0.062 4.508 4.570 0.000 0.000 0.279 43 c C 2.487 176.587 174.090 0.017 0.000 1.427 43 c CA 1.202 57.514 56.329 -0.028 0.000 1.778 43 c CB -1.902 40.620 42.510 0.020 0.000 1.842 43 c HN 0.772 nan 8.230 nan 0.000 0.531 44 H N 1.101 120.053 119.070 -0.198 0.000 2.317 44 H HA 0.055 4.611 4.556 -0.000 0.000 0.304 44 H C 2.346 177.580 175.328 -0.157 0.000 1.067 44 H CA 2.076 57.860 56.048 -0.440 0.000 1.352 44 H CB -0.678 28.678 29.762 -0.677 0.000 1.398 44 H HN 0.266 nan 8.280 nan 0.000 0.510 45 G N -0.385 108.341 108.800 -0.124 0.000 2.432 45 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 45 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 45 G C 1.722 176.547 174.900 -0.125 0.000 1.135 45 G CA 0.916 45.925 45.100 -0.150 0.000 0.767 45 G HN 0.575 nan 8.290 nan 0.000 0.550 46 H N 0.748 119.705 119.070 -0.188 0.000 2.389 46 H HA -0.056 4.500 4.556 0.000 0.000 0.299 46 H C 1.823 177.014 175.328 -0.228 0.000 1.081 46 H CA 1.479 57.387 56.048 -0.233 0.000 1.345 46 H CB 0.142 29.723 29.762 -0.302 0.000 1.393 46 H HN 0.207 nan 8.280 nan 0.000 0.520 47 D N -0.003 120.327 120.400 -0.117 0.000 2.117 47 D HA -0.125 4.515 4.640 0.000 0.000 0.197 47 D C 2.535 178.782 176.300 -0.089 0.000 0.987 47 D CA 0.986 54.945 54.000 -0.068 0.000 0.829 47 D CB -0.641 40.181 40.800 0.038 0.000 0.961 47 D HN 0.343 nan 8.370 nan 0.000 0.460 48 c N 0.100 118.592 118.600 -0.181 0.000 2.436 48 c HA -0.152 4.418 4.570 0.000 0.000 0.277 48 c C 3.026 177.065 174.090 -0.086 0.000 1.241 48 c CA 0.190 56.431 56.329 -0.147 0.000 1.721 48 c CB -1.011 41.372 42.510 -0.213 0.000 2.043 48 c HN 0.478 nan 8.230 nan 0.000 0.472 49 c N -0.252 118.283 118.600 -0.109 0.000 2.393 49 c HA -0.173 4.397 4.570 0.000 0.000 0.276 49 c C 2.623 176.724 174.090 0.018 0.000 1.215 49 c CA 1.141 57.429 56.329 -0.068 0.000 1.743 49 c CB -1.553 40.890 42.510 -0.111 0.000 2.044 49 c HN 0.662 nan 8.230 nan 0.000 0.464 50 Y N 1.186 121.326 120.300 -0.265 0.000 2.333 50 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 50 Y C 2.741 178.578 175.900 -0.106 0.000 1.144 50 Y CA 1.827 59.805 58.100 -0.204 0.000 1.228 50 Y CB -1.243 37.083 38.460 -0.223 0.000 0.985 50 Y HN 0.396 nan 8.280 nan 0.000 0.542 51 T N -0.109 114.482 114.554 0.062 0.000 2.643 51 T HA -0.187 4.163 4.350 0.000 0.000 0.264 51 T C 2.011 176.708 174.700 -0.005 0.000 1.045 51 T CA 1.821 63.936 62.100 0.025 0.000 1.155 51 T CB -0.140 68.738 68.868 0.017 0.000 0.863 51 T HN 0.296 nan 8.240 nan 0.000 0.420 52 R N 1.597 122.088 120.500 -0.015 0.000 2.096 52 R HA -0.082 4.258 4.340 0.000 0.000 0.240 52 R C 2.779 179.057 176.300 -0.037 0.000 1.139 52 R CA 1.463 57.549 56.100 -0.024 0.000 0.952 52 R CB -0.792 29.491 30.300 -0.029 0.000 0.854 52 R HN 0.365 nan 8.270 nan 0.000 0.436 53 A N 1.617 124.406 122.820 -0.052 0.000 1.958 53 A HA -0.262 4.058 4.320 0.000 0.000 0.221 53 A C 1.960 179.494 177.584 -0.084 0.000 1.178 53 A CA 1.882 53.868 52.037 -0.085 0.000 0.642 53 A CB -0.430 18.481 19.000 -0.148 0.000 0.816 53 A HN 0.455 nan 8.150 nan 0.000 0.453 54 E N -0.599 119.557 120.200 -0.073 0.000 2.158 54 E HA -0.131 4.219 4.350 0.000 0.000 0.191 54 E C 1.745 178.324 176.600 -0.034 0.000 0.982 54 E CA 0.945 57.311 56.400 -0.056 0.000 0.823 54 E CB -0.153 29.524 29.700 -0.039 0.000 0.766 54 E HN 0.740 nan 8.360 nan 0.000 0.468 55 E N 0.364 120.548 120.200 -0.027 0.000 2.409 55 E HA -0.068 4.282 4.350 0.000 0.000 0.198 55 E C 1.255 177.843 176.600 -0.021 0.000 1.024 55 E CA 0.471 56.860 56.400 -0.018 0.000 0.861 55 E CB 0.146 29.837 29.700 -0.014 0.000 0.788 55 E HN 0.143 nan 8.360 nan 0.000 0.521 56 A N 0.079 122.882 122.820 -0.029 0.000 2.423 56 A HA 0.398 4.718 4.320 0.000 0.000 0.246 56 A C 1.403 178.971 177.584 -0.027 0.000 1.278 56 A CA 0.433 52.454 52.037 -0.028 0.000 0.903 56 A CB 0.035 19.015 19.000 -0.034 0.000 0.997 56 A HN 0.238 nan 8.150 nan 0.000 0.510 57 G N -1.377 107.406 108.800 -0.027 0.000 2.137 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.237 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.237 57 G C 0.156 175.038 174.900 -0.031 0.000 1.002 57 G CA 0.110 45.196 45.100 -0.024 0.000 0.702 57 G HN 0.658 nan 8.290 nan 0.000 0.515 58 c N 0.144 118.716 118.600 -0.047 0.000 2.358 58 c HA 0.800 5.370 4.570 0.000 0.000 0.354 58 c C 0.928 174.971 174.090 -0.078 0.000 1.183 58 c CA -0.270 56.023 56.329 -0.060 0.000 2.150 58 c CB 1.834 44.295 42.510 -0.081 0.000 2.361 58 c HN 0.487 nan 8.230 nan 0.000 0.535 59 S N 1.966 117.619 115.700 -0.079 0.000 2.252 59 S HA 0.210 4.680 4.470 0.000 0.000 0.180 59 S C -1.988 172.527 174.600 -0.142 0.000 1.534 59 S CA -0.466 57.682 58.200 -0.086 0.000 1.141 59 S CB 0.455 63.630 63.200 -0.041 0.000 1.122 59 S HN 0.595 nan 8.310 nan 0.000 0.475 60 P HA -0.169 nan 4.420 nan 0.000 0.218 60 P C 1.041 178.156 177.300 -0.308 0.000 1.147 60 P CA 1.267 64.007 63.100 -0.598 0.000 0.827 60 P CB 0.225 31.160 31.700 -1.275 0.000 0.778 61 K N -1.740 118.593 120.400 -0.110 0.000 2.211 61 K HA 0.009 4.329 4.320 0.000 0.000 0.201 61 K C 1.923 178.538 176.600 0.024 0.000 1.052 61 K CA 1.511 57.815 56.287 0.030 0.000 0.973 61 K CB -0.283 32.255 32.500 0.064 0.000 0.766 61 K HN 0.270 nan 8.250 nan 0.000 0.466 62 T N -2.192 112.361 114.554 -0.001 0.000 3.071 62 T HA 0.136 4.486 4.350 0.000 0.000 0.239 62 T C 0.395 175.098 174.700 0.007 0.000 0.997 62 T CA -0.382 61.722 62.100 0.007 0.000 1.134 62 T CB -0.210 68.661 68.868 0.006 0.000 0.928 62 T HN -0.073 nan 8.240 nan 0.000 0.453 63 E N 2.319 122.524 120.200 0.007 0.000 2.820 63 E HA 0.012 4.362 4.350 0.000 0.000 0.251 63 E C 0.101 176.735 176.600 0.056 0.000 0.944 63 E CA 0.133 56.553 56.400 0.034 0.000 0.955 63 E CB 0.493 30.216 29.700 0.038 0.000 0.904 63 E HN 0.254 nan 8.360 nan 0.000 0.513 64 R N 1.967 122.493 120.500 0.043 0.000 2.583 64 R HA 0.378 4.718 4.340 0.000 0.000 0.268 64 R C -0.495 175.881 176.300 0.127 0.000 1.101 64 R CA -0.302 55.799 56.100 0.001 0.000 1.180 64 R CB 0.799 31.101 30.300 0.003 0.000 1.128 64 R HN 0.533 nan 8.270 nan 0.000 0.568 65 Y N -3.837 116.524 120.300 0.101 0.000 2.638 65 Y HA 0.314 4.864 4.550 0.000 0.000 0.334 65 Y C -1.410 174.609 175.900 0.198 0.000 1.182 65 Y CA -1.100 57.069 58.100 0.115 0.000 1.102 65 Y CB 0.498 39.011 38.460 0.089 0.000 1.343 65 Y HN 0.351 nan 8.280 nan 0.000 0.463 66 S N 4.006 119.968 115.700 0.438 0.000 2.537 66 S HA 0.668 5.138 4.470 0.000 0.000 0.275 66 S C -0.977 173.923 174.600 0.500 0.000 1.272 66 S CA -0.398 58.003 58.200 0.335 0.000 1.050 66 S CB 0.320 63.618 63.200 0.163 0.000 0.961 66 S HN 0.882 nan 8.310 nan 0.000 0.496 67 W N 1.586 122.992 121.300 0.177 0.000 3.005 67 W HA 0.549 5.209 4.660 -0.000 0.000 0.343 67 W C -2.077 174.496 176.519 0.091 0.000 1.243 67 W CA -0.953 56.487 57.345 0.159 0.000 1.186 67 W CB 0.598 30.215 29.460 0.261 0.000 1.453 67 W HN 0.535 nan 8.180 nan 0.000 0.575 68 Q N 1.284 121.066 119.800 -0.030 0.000 2.389 68 Q HA 0.445 4.785 4.340 0.000 0.000 0.277 68 Q C -1.236 174.703 176.000 -0.103 0.000 1.082 68 Q CA -0.712 54.895 55.803 -0.327 0.000 0.810 68 Q CB 3.033 31.692 28.738 -0.132 0.000 1.374 68 Q HN 0.545 nan 8.270 nan 0.000 0.422 69 c N 2.630 121.080 118.600 -0.250 0.000 2.136 69 c HA 0.503 5.073 4.570 0.000 0.000 0.381 69 c C -0.131 173.975 174.090 0.027 0.000 1.039 69 c CA -0.298 56.069 56.329 0.062 0.000 1.491 69 c CB -0.686 41.881 42.510 0.096 0.000 1.663 69 c HN 0.656 nan 8.230 nan 0.000 0.470 70 V N 6.928 126.873 119.914 0.052 0.000 2.406 70 V HA 0.387 4.507 4.120 0.000 0.000 0.272 70 V C 0.690 176.810 176.094 0.043 0.000 1.043 70 V CA 0.409 62.727 62.300 0.030 0.000 0.915 70 V CB 0.603 32.440 31.823 0.024 0.000 0.988 70 V HN 1.026 nan 8.190 nan 0.000 0.466 71 N N 4.860 123.578 118.700 0.031 0.000 2.725 71 N HA -0.222 4.518 4.740 0.000 0.000 0.251 71 N C 0.386 175.923 175.510 0.045 0.000 1.031 71 N CA 1.482 54.551 53.050 0.032 0.000 0.720 71 N CB -1.189 37.314 38.487 0.026 0.000 0.930 71 N HN 0.982 nan 8.380 nan 0.000 0.543 72 Q N -1.542 118.293 119.800 0.059 0.000 2.435 72 Q HA -0.251 4.089 4.340 0.000 0.000 0.312 72 Q C -1.208 174.842 176.000 0.083 0.000 1.333 72 Q CA 1.285 57.133 55.803 0.076 0.000 0.883 72 Q CB -1.500 27.272 28.738 0.056 0.000 1.170 72 Q HN 0.511 nan 8.270 nan 0.000 0.443 73 S N -0.290 115.472 115.700 0.104 0.000 2.614 73 S HA 0.479 4.949 4.470 0.000 0.000 0.275 73 S C -0.359 174.337 174.600 0.161 0.000 1.161 73 S CA -0.720 57.541 58.200 0.101 0.000 0.969 73 S CB 1.690 64.931 63.200 0.069 0.000 1.059 73 S HN 0.158 nan 8.310 nan 0.000 0.482 74 V N 5.974 125.988 119.914 0.167 0.000 2.521 74 V HA 0.314 4.434 4.120 0.000 0.000 0.286 74 V C 0.020 176.241 176.094 0.211 0.000 1.034 74 V CA 0.061 62.511 62.300 0.250 0.000 1.045 74 V CB 0.592 32.478 31.823 0.105 0.000 0.974 74 V HN 0.743 nan 8.190 nan 0.000 0.480 75 L N 5.156 126.556 121.223 0.294 0.000 2.325 75 L HA 0.460 4.800 4.340 0.000 0.000 0.281 75 L C -0.479 176.543 176.870 0.252 0.000 1.004 75 L CA -0.247 54.711 54.840 0.197 0.000 0.823 75 L CB 1.547 43.689 42.059 0.138 0.000 1.236 75 L HN 0.665 nan 8.230 nan 0.000 0.415 76 c N 3.129 121.824 118.600 0.159 0.000 2.350 76 c HA 0.905 5.475 4.570 0.000 0.000 0.348 76 c C 0.760 174.915 174.090 0.107 0.000 1.260 76 c CA -0.066 56.348 56.329 0.141 0.000 1.966 76 c CB 0.301 42.824 42.510 0.021 0.000 2.380 76 c HN 1.040 nan 8.230 nan 0.000 0.535 77 G N 4.602 113.481 108.800 0.132 0.000 2.497 77 G HA2 0.038 3.998 3.960 0.000 0.000 0.686 77 G HA3 0.038 3.998 3.960 0.000 0.000 0.686 77 G C -3.411 171.550 174.900 0.101 0.000 1.288 77 G CA -1.152 44.004 45.100 0.093 0.000 0.899 77 G HN 0.475 nan 8.290 nan 0.000 0.608 78 P HA 0.516 nan 4.420 nan 0.000 0.276 78 P C -0.019 177.318 177.300 0.063 0.000 1.230 78 P CA 0.499 63.631 63.100 0.054 0.000 0.776 78 P CB 1.245 32.969 31.700 0.040 0.000 0.888 79 A N 2.860 125.704 122.820 0.041 0.000 2.302 79 A HA 0.142 4.462 4.320 0.000 0.000 0.295 79 A C 1.224 178.827 177.584 0.031 0.000 1.235 79 A CA -0.217 51.841 52.037 0.034 0.000 0.876 79 A CB -0.062 18.939 19.000 0.002 0.000 1.133 79 A HN 0.492 nan 8.150 nan 0.000 0.533 80 E N 1.455 121.682 120.200 0.044 0.000 2.347 80 E HA -0.071 4.279 4.350 0.000 0.000 0.196 80 E C 0.084 176.698 176.600 0.023 0.000 1.008 80 E CA 0.799 57.220 56.400 0.035 0.000 0.852 80 E CB 0.079 29.805 29.700 0.043 0.000 0.783 80 E HN 0.913 nan 8.360 nan 0.000 0.505 81 N N -1.669 117.043 118.700 0.019 0.000 3.127 81 N HA -0.015 4.725 4.740 0.000 0.000 0.239 81 N C 0.369 175.877 175.510 -0.004 0.000 1.407 81 N CA -0.496 52.559 53.050 0.008 0.000 0.891 81 N CB 1.172 39.666 38.487 0.010 0.000 1.447 81 N HN -0.292 nan 8.380 nan 0.000 0.507 82 K N 0.356 120.750 120.400 -0.011 0.000 2.052 82 K HA -0.187 4.133 4.320 0.000 0.000 0.215 82 K C 1.389 177.968 176.600 -0.036 0.000 1.053 82 K CA 2.506 58.779 56.287 -0.023 0.000 0.934 82 K CB -0.436 32.051 32.500 -0.022 0.000 0.717 82 K HN 0.599 nan 8.250 nan 0.000 0.450 83 c N 1.103 119.686 118.600 -0.029 0.000 2.398 83 c HA -0.147 4.423 4.570 0.000 0.000 0.276 83 c C 2.726 176.786 174.090 -0.050 0.000 1.222 83 c CA 1.069 57.375 56.329 -0.038 0.000 1.746 83 c CB -0.959 41.538 42.510 -0.021 0.000 2.039 83 c HN 0.597 nan 8.230 nan 0.000 0.470 84 Q N 0.106 119.893 119.800 -0.022 0.000 2.096 84 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 84 Q C 2.225 178.112 176.000 -0.189 0.000 0.982 84 Q CA 1.804 57.583 55.803 -0.039 0.000 0.850 84 Q CB -0.348 28.419 28.738 0.048 0.000 0.901 84 Q HN 0.774 nan 8.270 nan 0.000 0.422 85 E N 0.488 120.616 120.200 -0.119 0.000 2.031 85 E HA -0.219 4.131 4.350 0.000 0.000 0.193 85 E C 1.909 178.412 176.600 -0.161 0.000 0.994 85 E CA 0.808 57.131 56.400 -0.129 0.000 0.800 85 E CB 0.092 29.749 29.700 -0.072 0.000 0.752 85 E HN 0.141 nan 8.360 nan 0.000 0.447 86 L N 1.031 122.178 121.223 -0.127 0.000 1.970 86 L HA -0.232 4.108 4.340 0.000 0.000 0.212 86 L C 2.541 179.326 176.870 -0.142 0.000 1.071 86 L CA 1.572 56.344 54.840 -0.113 0.000 0.751 86 L CB -0.931 41.075 42.059 -0.088 0.000 0.889 86 L HN 0.270 nan 8.230 nan 0.000 0.432 87 L N -1.595 119.522 121.223 -0.176 0.000 2.043 87 L HA -0.329 4.011 4.340 0.000 0.000 0.212 87 L C 2.794 179.502 176.870 -0.269 0.000 1.075 87 L CA 1.507 56.257 54.840 -0.149 0.000 0.752 87 L CB -0.899 41.133 42.059 -0.047 0.000 0.891 87 L HN 0.478 nan 8.230 nan 0.000 0.432 88 c N 0.227 118.399 118.600 -0.713 0.000 2.440 88 c HA -0.169 4.401 4.570 0.000 0.000 0.278 88 c C 3.006 176.936 174.090 -0.268 0.000 1.295 88 c CA 1.019 56.889 56.329 -0.766 0.000 1.738 88 c CB -0.562 41.444 42.510 -0.841 0.000 1.987 88 c HN 0.446 nan 8.230 nan 0.000 0.492 89 K N -0.293 119.992 120.400 -0.191 0.000 2.026 89 K HA -0.152 4.168 4.320 0.000 0.000 0.208 89 K C 2.139 178.710 176.600 -0.049 0.000 1.048 89 K CA 2.217 58.446 56.287 -0.097 0.000 0.929 89 K CB -0.416 32.036 32.500 -0.081 0.000 0.713 89 K HN 0.617 nan 8.250 nan 0.000 0.439 90 c N 1.704 120.293 118.600 -0.019 0.000 2.388 90 c HA -0.139 4.431 4.570 0.000 0.000 0.277 90 c C 2.230 176.389 174.090 0.116 0.000 1.210 90 c CA 1.189 57.541 56.329 0.039 0.000 1.743 90 c CB -0.946 41.627 42.510 0.104 0.000 2.047 90 c HN 0.603 nan 8.230 nan 0.000 0.458 91 D N -0.065 120.432 120.400 0.163 0.000 2.123 91 D HA -0.188 4.452 4.640 0.000 0.000 0.196 91 D C 2.105 178.388 176.300 -0.029 0.000 0.992 91 D CA 1.332 55.404 54.000 0.121 0.000 0.833 91 D CB -0.777 40.099 40.800 0.126 0.000 0.954 91 D HN 0.677 nan 8.370 nan 0.000 0.455 92 Q N 0.528 120.296 119.800 -0.054 0.000 2.124 92 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 92 Q C 2.054 178.024 176.000 -0.051 0.000 0.977 92 Q CA 1.407 57.168 55.803 -0.071 0.000 0.850 92 Q CB 0.026 28.730 28.738 -0.056 0.000 0.901 92 Q HN 0.351 nan 8.270 nan 0.000 0.429 93 E N 0.297 120.479 120.200 -0.031 0.000 2.047 93 E HA -0.184 4.166 4.350 0.000 0.000 0.191 93 E C 2.057 178.628 176.600 -0.049 0.000 0.987 93 E CA 1.068 57.449 56.400 -0.031 0.000 0.799 93 E CB -0.184 29.505 29.700 -0.020 0.000 0.752 93 E HN 0.545 nan 8.360 nan 0.000 0.449 94 I N 0.353 120.895 120.570 -0.048 0.000 2.315 94 I HA -0.209 3.961 4.170 0.000 0.000 0.248 94 I C 2.298 178.301 176.117 -0.188 0.000 1.117 94 I CA 1.130 62.346 61.300 -0.140 0.000 1.404 94 I CB -0.155 37.680 38.000 -0.274 0.000 1.071 94 I HN 0.179 nan 8.210 nan 0.000 0.419 95 A N 1.217 123.941 122.820 -0.160 0.000 1.865 95 A HA -0.266 4.054 4.320 0.000 0.000 0.217 95 A C 1.995 179.521 177.584 -0.097 0.000 1.191 95 A CA 2.209 54.161 52.037 -0.142 0.000 0.623 95 A CB -0.897 18.033 19.000 -0.117 0.000 0.826 95 A HN 0.538 nan 8.150 nan 0.000 0.444 96 N N -0.426 118.232 118.700 -0.070 0.000 2.120 96 N HA -0.154 4.586 4.740 0.000 0.000 0.188 96 N C 1.843 177.321 175.510 -0.054 0.000 1.024 96 N CA 1.477 54.500 53.050 -0.046 0.000 0.852 96 N CB -1.058 37.409 38.487 -0.034 0.000 1.003 96 N HN 0.600 nan 8.380 nan 0.000 0.424 97 c N 0.778 119.334 118.600 -0.074 0.000 2.432 97 c HA -0.010 4.560 4.570 0.000 0.000 0.277 97 c C 2.575 176.613 174.090 -0.087 0.000 1.249 97 c CA 0.371 56.656 56.329 -0.074 0.000 1.725 97 c CB -1.102 41.360 42.510 -0.080 0.000 2.028 97 c HN 0.262 nan 8.230 nan 0.000 0.477 98 L N 1.516 122.651 121.223 -0.147 0.000 2.093 98 L HA 0.086 4.426 4.340 0.000 0.000 0.208 98 L C 2.794 179.637 176.870 -0.045 0.000 1.085 98 L CA 2.085 56.820 54.840 -0.175 0.000 0.755 98 L CB -1.435 40.376 42.059 -0.414 0.000 0.904 98 L HN 0.405 nan 8.230 nan 0.000 0.435 99 A N -0.512 122.288 122.820 -0.034 0.000 2.186 99 A HA -0.192 4.128 4.320 0.000 0.000 0.219 99 A C 1.639 179.234 177.584 0.019 0.000 1.159 99 A CA 1.364 53.407 52.037 0.010 0.000 0.680 99 A CB -0.633 18.369 19.000 0.003 0.000 0.787 99 A HN 0.694 nan 8.150 nan 0.000 0.467 100 Q N -0.065 119.739 119.800 0.008 0.000 2.206 100 Q HA 0.240 4.580 4.340 0.000 0.000 0.265 100 Q C -0.234 175.782 176.000 0.026 0.000 0.866 100 Q CA 0.129 55.940 55.803 0.014 0.000 1.073 100 Q CB -0.164 28.574 28.738 0.000 0.000 1.165 100 Q HN 0.407 nan 8.270 nan 0.000 0.465 101 T N -2.892 111.689 114.554 0.046 0.000 2.916 101 T HA 0.533 4.883 4.350 0.000 0.000 0.292 101 T C -0.552 174.204 174.700 0.093 0.000 1.064 101 T CA -0.848 61.290 62.100 0.062 0.000 1.011 101 T CB 2.267 71.168 68.868 0.056 0.000 1.152 101 T HN 0.224 nan 8.240 nan 0.000 0.510 102 E N 0.104 120.364 120.200 0.101 0.000 2.214 102 E HA 0.293 4.643 4.350 0.000 0.000 0.274 102 E C -1.579 175.127 176.600 0.176 0.000 0.977 102 E CA -0.794 55.682 56.400 0.127 0.000 0.827 102 E CB 1.725 31.485 29.700 0.100 0.000 1.130 102 E HN 0.632 nan 8.360 nan 0.000 0.394 103 Y N 2.405 122.745 120.300 0.067 0.000 2.452 103 Y HA 0.122 4.672 4.550 0.000 0.000 0.348 103 Y C -0.356 175.637 175.900 0.155 0.000 0.985 103 Y CA -0.125 58.034 58.100 0.098 0.000 1.214 103 Y CB 0.329 38.800 38.460 0.018 0.000 1.136 103 Y HN 0.423 nan 8.280 nan 0.000 0.523 104 N N 6.930 125.673 118.700 0.072 0.000 2.437 104 N HA 0.049 4.789 4.740 0.000 0.000 0.243 104 N C 0.695 176.162 175.510 -0.071 0.000 1.041 104 N CA -0.406 52.675 53.050 0.053 0.000 0.940 104 N CB 1.117 39.675 38.487 0.118 0.000 1.133 104 N HN 0.675 nan 8.380 nan 0.000 0.506 105 L N 5.158 126.410 121.223 0.049 0.000 2.127 105 L HA -0.208 4.132 4.340 0.000 0.000 0.211 105 L C 2.284 179.087 176.870 -0.112 0.000 1.089 105 L CA 1.791 56.679 54.840 0.080 0.000 0.757 105 L CB -0.326 41.797 42.059 0.106 0.000 0.899 105 L HN 0.540 nan 8.230 nan 0.000 0.434 106 K N -2.233 118.007 120.400 -0.267 0.000 2.442 106 K HA -0.200 4.120 4.320 0.000 0.000 0.198 106 K C 1.379 177.729 176.600 -0.417 0.000 1.044 106 K CA 1.713 57.792 56.287 -0.347 0.000 0.948 106 K CB -0.570 31.665 32.500 -0.441 0.000 0.762 106 K HN 0.450 nan 8.250 nan 0.000 0.472 107 Y N 0.714 120.764 120.300 -0.417 0.000 2.457 107 Y HA 0.147 4.697 4.550 0.000 0.000 0.263 107 Y C 0.506 175.946 175.900 -0.767 0.000 1.164 107 Y CA -1.185 56.479 58.100 -0.725 0.000 1.274 107 Y CB 0.543 38.191 38.460 -1.353 0.000 1.097 107 Y HN 0.027 nan 8.280 nan 0.000 0.523 108 L N 0.694 121.690 121.223 -0.379 0.000 2.418 108 L HA 0.122 4.462 4.340 0.000 0.000 0.274 108 L C -0.247 176.557 176.870 -0.110 0.000 1.135 108 L CA 0.034 54.721 54.840 -0.256 0.000 0.870 108 L CB -1.076 40.906 42.059 -0.128 0.000 1.154 108 L HN 0.387 nan 8.230 nan 0.000 0.462 109 F N 3.157 123.141 119.950 0.057 0.000 3.071 109 F HA -0.319 4.207 4.527 -0.000 0.000 0.295 109 F C 0.114 175.924 175.800 0.015 0.000 0.919 109 F CA 0.226 58.250 58.000 0.040 0.000 1.050 109 F CB -2.066 36.952 39.000 0.029 0.000 1.040 109 F HN 0.538 nan 8.300 nan 0.000 0.692 110 Y N 2.771 123.075 120.300 0.006 0.000 2.497 110 Y HA 0.249 4.799 4.550 -0.000 0.000 0.334 110 Y C -1.900 173.926 175.900 -0.122 0.000 1.199 110 Y CA -1.742 56.311 58.100 -0.079 0.000 1.425 110 Y CB 0.642 39.040 38.460 -0.103 0.000 1.291 110 Y HN -0.204 nan 8.280 nan 0.000 0.562 111 P HA -0.031 nan 4.420 nan 0.000 0.269 111 P C -0.299 176.621 177.300 -0.633 0.000 1.263 111 P CA -0.116 62.558 63.100 -0.709 0.000 0.813 111 P CB 0.781 31.768 31.700 -1.188 0.000 0.868 112 Q N 3.147 122.796 119.800 -0.252 0.000 2.181 112 Q HA -0.199 4.141 4.340 0.000 0.000 0.205 112 Q C 1.408 177.354 176.000 -0.091 0.000 0.980 112 Q CA 1.800 57.526 55.803 -0.129 0.000 0.862 112 Q CB -1.316 27.399 28.738 -0.039 0.000 0.905 112 Q HN 0.583 nan 8.270 nan 0.000 0.429 113 F N -0.354 119.581 119.950 -0.025 0.000 2.722 113 F HA 0.174 4.701 4.527 -0.000 0.000 0.298 113 F C 1.406 177.203 175.800 -0.005 0.000 1.175 113 F CA 0.245 58.244 58.000 -0.002 0.000 1.462 113 F CB -0.428 38.560 39.000 -0.020 0.000 1.111 113 F HN -0.069 nan 8.300 nan 0.000 0.592 114 L N -0.161 120.864 121.223 -0.329 0.000 2.640 114 L HA 0.184 4.524 4.340 0.000 0.000 0.230 114 L C 0.119 177.009 176.870 0.033 0.000 1.123 114 L CA -0.276 54.461 54.840 -0.171 0.000 0.900 114 L CB -0.199 41.595 42.059 -0.441 0.000 1.146 114 L HN 0.119 nan 8.230 nan 0.000 0.484 115 c N 1.348 119.962 118.600 0.024 0.000 2.303 115 c HA 0.246 4.816 4.570 0.000 0.000 0.341 115 c C 0.759 174.921 174.090 0.119 0.000 1.244 115 c CA -1.182 55.139 56.329 -0.013 0.000 1.765 115 c CB -0.168 42.162 42.510 -0.300 0.000 2.379 115 c HN 0.346 nan 8.230 nan 0.000 0.530 116 E N 4.151 124.403 120.200 0.086 0.000 2.492 116 E HA -0.009 4.341 4.350 0.000 0.000 0.266 116 E C -1.655 175.051 176.600 0.175 0.000 1.047 116 E CA -0.316 56.149 56.400 0.108 0.000 0.968 116 E CB 0.162 29.901 29.700 0.064 0.000 0.960 116 E HN 0.438 nan 8.360 nan 0.000 0.452 117 P HA -0.059 nan 4.420 nan 0.000 0.215 117 P C -0.607 176.704 177.300 0.018 0.000 1.157 117 P CA 1.015 64.103 63.100 -0.021 0.000 0.859 117 P CB 0.297 31.981 31.700 -0.027 0.000 0.786 118 D N -0.425 120.006 120.400 0.052 0.000 2.348 118 D HA 0.210 4.850 4.640 0.000 0.000 0.253 118 D C 0.123 176.491 176.300 0.112 0.000 1.161 118 D CA 0.380 54.421 54.000 0.069 0.000 0.876 118 D CB 0.329 41.162 40.800 0.055 0.000 1.160 118 D HN -0.134 nan 8.370 nan 0.000 0.459 119 S N 1.878 117.668 115.700 0.150 0.000 2.537 119 S HA 0.626 5.096 4.470 0.000 0.000 0.301 119 S C -2.375 172.323 174.600 0.163 0.000 1.092 119 S CA -1.478 56.855 58.200 0.222 0.000 1.048 119 S CB 0.795 64.217 63.200 0.370 0.000 1.053 119 S HN 0.070 nan 8.310 nan 0.000 0.501 120 P HA 0.166 nan 4.420 nan 0.000 0.270 120 P C -0.824 176.601 177.300 0.208 0.000 1.227 120 P CA -0.357 62.800 63.100 0.094 0.000 0.788 120 P CB 0.358 32.061 31.700 0.006 0.000 0.926 121 K N 0.671 121.184 120.400 0.188 0.000 2.202 121 K HA 0.213 4.533 4.320 0.000 0.000 0.264 121 K C -0.630 176.100 176.600 0.216 0.000 1.010 121 K CA -0.475 55.913 56.287 0.168 0.000 0.940 121 K CB 0.205 32.764 32.500 0.098 0.000 0.983 121 K HN 0.425 nan 8.250 nan 0.000 0.475 122 c N 3.087 121.755 118.600 0.113 0.000 2.500 122 c HA 0.267 4.837 4.570 0.000 0.000 0.367 122 c C -0.377 173.723 174.090 0.016 0.000 1.283 122 c CA 0.227 56.572 56.329 0.028 0.000 2.456 122 c CB -0.288 42.200 42.510 -0.037 0.000 2.457 122 c HN 1.091 nan 8.230 nan 0.000 0.632 123 D N 0.000 120.389 120.400 -0.019 0.000 6.856 123 D HA 0.000 4.640 4.640 0.000 0.000 0.175 123 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 123 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683