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 1vzg_1_A DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKcE VCGNIVEVLN GGIGELVcCN QDMKLMSENT VDAAKAKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV AREYCNIHGH WKAEN 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.346 177.300 0.077 0.000 1.155 2 P CA 0.000 63.147 63.100 0.078 0.000 0.800 2 P CB 0.000 31.657 31.700 -0.071 0.000 0.726 3 E N 0.345 120.617 120.200 0.120 0.000 2.277 3 E HA 0.442 4.792 4.350 0.000 0.000 0.266 3 E C -0.540 176.106 176.600 0.077 0.000 0.901 3 E CA -1.165 55.279 56.400 0.073 0.000 0.782 3 E CB 2.414 32.148 29.700 0.058 0.000 1.228 3 E HN 0.317 nan 8.360 nan 0.000 0.424 4 R N 2.223 122.751 120.500 0.046 0.000 2.583 4 R HA -0.074 4.266 4.340 0.000 0.000 0.274 4 R C 0.302 176.629 176.300 0.045 0.000 0.998 4 R CA 0.914 57.037 56.100 0.040 0.000 1.081 4 R CB -0.088 30.225 30.300 0.022 0.000 0.940 4 R HN 0.758 nan 8.270 nan 0.000 0.413 5 L N 0.211 121.464 121.223 0.049 0.000 4.110 5 L HA -0.300 4.041 4.340 0.000 0.000 0.404 5 L C 0.030 176.951 176.870 0.084 0.000 0.763 5 L CA 0.823 55.694 54.840 0.052 0.000 2.413 5 L CB -1.250 40.830 42.059 0.034 0.000 1.244 5 L HN 0.760 nan 8.230 nan 0.000 0.614 6 Q N 0.915 120.777 119.800 0.103 0.000 2.364 6 Q HA 0.388 4.728 4.340 0.000 0.000 0.267 6 Q C -0.155 175.906 176.000 0.102 0.000 0.999 6 Q CA 0.030 55.889 55.803 0.094 0.000 0.886 6 Q CB 1.896 30.719 28.738 0.142 0.000 1.243 6 Q HN 0.081 nan 8.270 nan 0.000 0.415 7 V N 3.528 123.440 119.914 -0.004 0.000 2.417 7 V HA 0.317 4.437 4.120 0.000 0.000 0.291 7 V C -1.093 174.899 176.094 -0.171 0.000 1.024 7 V CA -0.595 61.687 62.300 -0.030 0.000 0.861 7 V CB 0.524 32.273 31.823 -0.123 0.000 0.985 7 V HN 0.589 nan 8.190 nan 0.000 0.436 8 Y N 3.263 123.558 120.300 -0.008 0.000 2.429 8 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 8 Y C 0.157 176.052 175.900 -0.007 0.000 1.004 8 Y CA -0.733 57.369 58.100 0.004 0.000 1.075 8 Y CB 1.989 40.450 38.460 0.002 0.000 1.214 8 Y HN 0.486 nan 8.280 nan 0.000 0.455 9 K N 1.885 122.372 120.400 0.146 0.000 2.316 9 K HA 0.620 4.940 4.320 0.000 0.000 0.251 9 K C -1.577 175.084 176.600 0.102 0.000 0.934 9 K CA -0.590 55.756 56.287 0.098 0.000 0.802 9 K CB 1.168 33.720 32.500 0.087 0.000 1.171 9 K HN 0.768 nan 8.250 nan 0.000 0.426 10 c N 3.886 122.532 118.600 0.076 0.000 2.373 10 c HA 0.217 4.787 4.570 0.000 0.000 0.354 10 c C 0.079 174.203 174.090 0.057 0.000 1.249 10 c CA -0.587 55.778 56.329 0.061 0.000 1.784 10 c CB -0.734 41.803 42.510 0.045 0.000 2.408 10 c HN 0.788 nan 8.230 nan 0.000 0.542 11 E N 1.978 122.209 120.200 0.052 0.000 2.404 11 E HA 0.295 4.645 4.350 0.000 0.000 0.261 11 E C 0.828 177.450 176.600 0.037 0.000 1.074 11 E CA -0.027 56.400 56.400 0.044 0.000 0.917 11 E CB 0.527 30.250 29.700 0.038 0.000 0.965 11 E HN 0.577 nan 8.360 nan 0.000 0.433 12 V N -0.482 119.452 119.914 0.034 0.000 0.542 12 V HA -0.484 3.636 4.120 0.000 0.000 0.092 12 V C 1.903 178.016 176.094 0.031 0.000 2.107 12 V CA 2.196 64.514 62.300 0.029 0.000 3.514 12 V CB -1.939 29.899 31.823 0.024 0.000 0.805 12 V HN 1.040 nan 8.190 nan 0.000 0.840 13 C N 0.677 119.996 119.300 0.032 0.000 2.544 13 C HA 0.611 5.072 4.460 0.000 0.000 0.280 13 C C 2.187 177.202 174.990 0.042 0.000 1.295 13 C CA 1.242 60.279 59.018 0.033 0.000 1.702 13 C CB 0.005 27.761 27.740 0.027 0.000 2.090 13 C HN 2.691 nan 8.230 nan 0.000 0.493 14 G N 0.944 109.773 108.800 0.048 0.000 2.183 14 G HA2 -0.126 3.834 3.960 0.000 0.000 0.168 14 G HA3 -0.126 3.834 3.960 0.000 0.000 0.168 14 G C -0.478 174.458 174.900 0.060 0.000 1.008 14 G CA -0.066 45.071 45.100 0.062 0.000 0.677 14 G HN 0.726 nan 8.290 nan 0.000 0.498 15 N N 0.449 119.176 118.700 0.046 0.000 2.447 15 N HA 0.396 5.137 4.740 0.000 0.000 0.263 15 N C -0.259 175.276 175.510 0.041 0.000 1.226 15 N CA 0.468 53.540 53.050 0.036 0.000 0.906 15 N CB 0.753 39.254 38.487 0.023 0.000 1.060 15 N HN 0.278 nan 8.380 nan 0.000 0.468 16 I N 2.663 123.252 120.570 0.031 0.000 2.447 16 I HA 0.283 4.453 4.170 0.000 0.000 0.287 16 I C -0.028 176.073 176.117 -0.028 0.000 1.023 16 I CA -0.964 60.346 61.300 0.015 0.000 1.083 16 I CB 1.661 39.679 38.000 0.030 0.000 1.245 16 I HN 0.222 nan 8.210 nan 0.000 0.434 17 V N 2.242 122.154 119.914 -0.003 0.000 3.001 17 V HA 0.664 4.784 4.120 0.000 0.000 0.314 17 V C -0.813 175.281 176.094 -0.000 0.000 1.099 17 V CA -0.625 61.662 62.300 -0.022 0.000 0.989 17 V CB 2.094 33.918 31.823 0.001 0.000 1.040 17 V HN 0.847 nan 8.190 nan 0.000 0.434 18 E N 1.518 121.699 120.200 -0.032 0.000 2.210 18 E HA 0.601 4.951 4.350 0.000 0.000 0.266 18 E C -1.321 175.295 176.600 0.025 0.000 0.883 18 E CA -0.844 55.553 56.400 -0.006 0.000 0.761 18 E CB 2.271 31.920 29.700 -0.085 0.000 1.156 18 E HN 0.756 nan 8.360 nan 0.000 0.412 19 V N 6.492 126.453 119.914 0.077 0.000 2.521 19 V HA 0.002 4.122 4.120 0.000 0.000 0.286 19 V C 1.161 177.271 176.094 0.028 0.000 1.034 19 V CA 0.397 62.730 62.300 0.056 0.000 1.045 19 V CB 0.781 32.662 31.823 0.097 0.000 0.974 19 V HN 0.837 nan 8.190 nan 0.000 0.480 20 L N 3.148 124.377 121.223 0.010 0.000 2.425 20 L HA 0.300 4.641 4.340 0.000 0.000 0.215 20 L C 0.701 177.575 176.870 0.006 0.000 1.065 20 L CA 0.476 55.319 54.840 0.006 0.000 0.842 20 L CB 0.184 42.242 42.059 -0.002 0.000 1.033 20 L HN 0.710 nan 8.230 nan 0.000 0.474 21 N N -0.484 118.217 118.700 0.002 0.000 2.371 21 N HA 0.411 5.151 4.740 0.000 0.000 0.291 21 N C -0.180 175.330 175.510 -0.001 0.000 1.053 21 N CA -0.233 52.817 53.050 0.001 0.000 0.870 21 N CB 1.801 40.285 38.487 -0.005 0.000 1.503 21 N HN 0.044 nan 8.380 nan 0.000 0.485 22 G N 0.603 109.406 108.800 0.005 0.000 2.651 22 G HA2 0.592 4.552 3.960 0.000 0.000 0.260 22 G HA3 0.592 4.552 3.960 0.000 0.000 0.260 22 G C -0.015 174.880 174.900 -0.008 0.000 1.216 22 G CA 0.169 45.271 45.100 0.004 0.000 0.913 22 G HN 0.754 nan 8.290 nan 0.000 0.535 23 G N -1.741 107.052 108.800 -0.011 0.000 2.349 23 G HA2 0.408 4.368 3.960 0.000 0.000 0.294 23 G HA3 0.408 4.368 3.960 0.000 0.000 0.294 23 G C 0.446 175.335 174.900 -0.019 0.000 1.380 23 G CA -0.068 45.022 45.100 -0.018 0.000 0.811 23 G HN 1.133 nan 8.290 nan 0.000 0.519 24 I N -1.379 119.179 120.570 -0.020 0.000 3.228 24 I HA 0.402 4.572 4.170 0.000 0.000 0.279 24 I C 1.189 177.289 176.117 -0.028 0.000 1.221 24 I CA 0.331 61.621 61.300 -0.017 0.000 1.458 24 I CB -0.016 37.977 38.000 -0.011 0.000 1.105 24 I HN 0.545 nan 8.210 nan 0.000 0.445 25 G N 2.195 110.972 108.800 -0.039 0.000 2.491 25 G HA2 0.170 4.130 3.960 0.000 0.000 0.238 25 G HA3 0.170 4.130 3.960 0.000 0.000 0.238 25 G C -0.603 174.253 174.900 -0.074 0.000 1.277 25 G CA -0.286 44.784 45.100 -0.049 0.000 0.851 25 G HN 0.465 nan 8.290 nan 0.000 0.573 26 E N 0.736 120.896 120.200 -0.067 0.000 2.200 26 E HA 0.222 4.572 4.350 0.000 0.000 0.283 26 E C -0.042 176.490 176.600 -0.114 0.000 1.015 26 E CA -0.315 56.034 56.400 -0.085 0.000 0.819 26 E CB 1.613 31.287 29.700 -0.042 0.000 1.081 26 E HN 0.294 nan 8.360 nan 0.000 0.397 27 L N 3.298 124.404 121.223 -0.194 0.000 2.367 27 L HA 0.238 4.578 4.340 0.000 0.000 0.275 27 L C -0.317 176.494 176.870 -0.099 0.000 1.129 27 L CA -0.427 54.302 54.840 -0.186 0.000 0.839 27 L CB 0.474 42.333 42.059 -0.333 0.000 1.133 27 L HN 0.259 nan 8.230 nan 0.000 0.453 28 V N 2.429 122.306 119.914 -0.061 0.000 2.769 28 V HA 0.509 4.629 4.120 0.000 0.000 0.312 28 V C -0.610 175.474 176.094 -0.017 0.000 1.061 28 V CA -0.585 61.699 62.300 -0.027 0.000 0.931 28 V CB 2.224 34.034 31.823 -0.022 0.000 1.010 28 V HN 0.907 nan 8.190 nan 0.000 0.433 29 c N 3.676 122.276 118.600 -0.000 0.000 2.832 29 c HA 0.514 5.084 4.570 0.000 0.000 0.383 29 c C 0.427 174.524 174.090 0.012 0.000 1.046 29 c CA -0.499 55.833 56.329 0.006 0.000 1.242 29 c CB -0.209 42.309 42.510 0.014 0.000 1.693 29 c HN 1.204 nan 8.230 nan 0.000 0.497 30 C N 5.247 124.552 119.300 0.009 0.000 4.424 30 C HA -0.120 4.340 4.460 0.000 0.000 0.304 30 C C 0.921 175.918 174.990 0.011 0.000 1.344 30 C CA 1.356 60.381 59.018 0.011 0.000 2.033 30 C CB -2.880 24.869 27.740 0.017 0.000 1.264 30 C HN 1.289 nan 8.230 nan 0.000 0.750 31 N N -0.800 117.905 118.700 0.007 0.000 2.741 31 N HA -0.195 4.545 4.740 0.000 0.000 0.251 31 N C -0.183 175.332 175.510 0.010 0.000 1.112 31 N CA 2.146 55.200 53.050 0.007 0.000 0.750 31 N CB -0.289 38.202 38.487 0.007 0.000 1.119 31 N HN 0.920 nan 8.380 nan 0.000 0.561 32 Q N -0.917 118.891 119.800 0.013 0.000 2.462 32 Q HA 0.312 4.652 4.340 0.000 0.000 0.285 32 Q C -1.364 174.648 176.000 0.020 0.000 1.035 32 Q CA -0.934 54.879 55.803 0.017 0.000 0.799 32 Q CB 1.312 30.064 28.738 0.023 0.000 1.452 32 Q HN 0.070 nan 8.270 nan 0.000 0.404 33 D N 1.451 121.865 120.400 0.025 0.000 2.399 33 D HA 0.130 4.770 4.640 0.000 0.000 0.241 33 D C -0.067 176.267 176.300 0.057 0.000 1.133 33 D CA 0.563 54.581 54.000 0.030 0.000 0.890 33 D CB 0.624 41.447 40.800 0.038 0.000 1.201 33 D HN 0.300 nan 8.370 nan 0.000 0.432 34 M N 1.163 120.803 119.600 0.066 0.000 2.243 34 M HA 0.028 4.508 4.480 0.000 0.000 0.341 34 M C 0.744 177.186 176.300 0.237 0.000 1.130 34 M CA 0.219 55.599 55.300 0.132 0.000 1.162 34 M CB 0.659 33.333 32.600 0.124 0.000 1.497 34 M HN 0.053 nan 8.290 nan 0.000 0.456 35 K N 3.089 123.603 120.400 0.189 0.000 2.276 35 K HA 0.244 4.564 4.320 0.000 0.000 0.285 35 K C -1.014 175.616 176.600 0.050 0.000 1.062 35 K CA -0.675 55.690 56.287 0.130 0.000 0.918 35 K CB 0.684 33.226 32.500 0.072 0.000 1.055 35 K HN 0.502 nan 8.250 nan 0.000 0.477 36 L N 5.617 126.790 121.223 -0.083 0.000 2.477 36 L HA 0.104 4.445 4.340 0.000 0.000 0.272 36 L C -0.480 176.257 176.870 -0.222 0.000 1.157 36 L CA 0.580 55.134 54.840 -0.476 0.000 0.889 36 L CB 0.464 42.294 42.059 -0.381 0.000 1.158 36 L HN 0.659 nan 8.230 nan 0.000 0.473 37 M N 4.899 124.386 119.600 -0.188 0.000 2.923 37 M HA 0.183 4.663 4.480 0.000 0.000 0.311 37 M C 0.316 176.653 176.300 0.061 0.000 1.376 37 M CA 0.219 55.523 55.300 0.008 0.000 1.468 37 M CB -0.455 32.221 32.600 0.126 0.000 1.151 37 M HN 0.713 nan 8.290 nan 0.000 0.517 38 S N 2.069 117.737 115.700 -0.052 0.000 2.549 38 S HA 0.173 4.643 4.470 0.000 0.000 0.279 38 S C 0.112 174.601 174.600 -0.184 0.000 1.321 38 S CA -0.341 57.797 58.200 -0.102 0.000 1.054 38 S CB 0.569 63.695 63.200 -0.123 0.000 0.899 38 S HN 0.573 nan 8.310 nan 0.000 0.497 39 E N 3.565 123.599 120.200 -0.277 0.000 2.392 39 E HA 0.170 4.521 4.350 0.000 0.000 0.264 39 E C 0.469 176.794 176.600 -0.458 0.000 1.024 39 E CA 0.038 56.180 56.400 -0.430 0.000 0.903 39 E CB 0.142 29.572 29.700 -0.451 0.000 0.963 39 E HN 0.639 nan 8.360 nan 0.000 0.432 40 N N 1.085 119.320 118.700 -0.776 0.000 2.725 40 N HA -0.190 4.550 4.740 0.000 0.000 0.249 40 N C 0.245 175.372 175.510 -0.638 0.000 1.103 40 N CA 1.474 53.989 53.050 -0.893 0.000 0.707 40 N CB -1.959 36.332 38.487 -0.327 0.000 1.043 40 N HN 0.694 nan 8.380 nan 0.000 0.553 41 T N -5.107 109.087 114.554 -0.600 0.000 3.001 41 T HA 0.271 4.621 4.350 0.000 0.000 0.251 41 T C 0.724 175.259 174.700 -0.276 0.000 1.040 41 T CA -0.026 61.875 62.100 -0.333 0.000 0.985 41 T CB 0.597 69.327 68.868 -0.230 0.000 1.011 41 T HN 0.000 nan 8.240 nan 0.000 0.509 42 V N 3.110 122.792 119.914 -0.386 0.000 2.649 42 V HA 0.226 4.346 4.120 0.000 0.000 0.292 42 V C 0.451 176.558 176.094 0.021 0.000 1.055 42 V CA -0.753 61.462 62.300 -0.142 0.000 1.023 42 V CB 1.245 33.029 31.823 -0.065 0.000 0.992 42 V HN 0.417 nan 8.190 nan 0.000 0.480 43 D N 3.918 124.350 120.400 0.052 0.000 2.498 43 D HA 0.417 5.057 4.640 0.000 0.000 0.229 43 D C -0.098 176.262 176.300 0.101 0.000 1.188 43 D CA 0.277 54.324 54.000 0.079 0.000 1.028 43 D CB 0.427 41.252 40.800 0.042 0.000 1.087 43 D HN 0.699 nan 8.370 nan 0.000 0.510 44 A N 1.589 124.505 122.820 0.160 0.000 2.566 44 A HA 0.700 5.020 4.320 0.000 0.000 0.292 44 A C -0.579 176.992 177.584 -0.022 0.000 1.112 44 A CA -0.555 51.466 52.037 -0.027 0.000 0.707 44 A CB 1.216 20.031 19.000 -0.307 0.000 1.302 44 A HN 0.408 nan 8.150 nan 0.000 0.409 45 A N 0.727 123.508 122.820 -0.064 0.000 2.545 45 A HA 0.321 4.641 4.320 0.000 0.000 0.253 45 A C 0.867 178.388 177.584 -0.105 0.000 1.074 45 A CA 0.397 52.408 52.037 -0.044 0.000 0.760 45 A CB -0.232 18.731 19.000 -0.062 0.000 1.005 45 A HN 0.780 nan 8.150 nan 0.000 0.506 46 K N 2.785 123.117 120.400 -0.113 0.000 2.155 46 K HA -0.093 4.227 4.320 0.000 0.000 0.203 46 K C 2.195 178.694 176.600 -0.169 0.000 1.052 46 K CA 1.198 57.377 56.287 -0.180 0.000 0.948 46 K CB -0.123 32.379 32.500 0.003 0.000 0.728 46 K HN 0.799 nan 8.250 nan 0.000 0.448 47 A N 2.064 124.814 122.820 -0.118 0.000 1.948 47 A HA -0.208 4.112 4.320 0.000 0.000 0.220 47 A C 1.772 179.259 177.584 -0.163 0.000 1.177 47 A CA 1.624 53.595 52.037 -0.111 0.000 0.636 47 A CB -0.188 18.760 19.000 -0.086 0.000 0.815 47 A HN 0.211 nan 8.150 nan 0.000 0.449 48 K N -2.368 117.882 120.400 -0.250 0.000 2.354 48 K HA 0.132 4.452 4.320 0.000 0.000 0.194 48 K C 1.106 177.394 176.600 -0.520 0.000 1.038 48 K CA 0.612 56.691 56.287 -0.347 0.000 1.052 48 K CB 0.160 32.404 32.500 -0.427 0.000 0.861 48 K HN 0.692 nan 8.250 nan 0.000 0.535 49 H N -0.822 117.978 119.070 -0.450 0.000 2.788 49 H HA 0.129 4.685 4.556 0.000 0.000 0.262 49 H C 0.056 175.038 175.328 -0.576 0.000 0.968 49 H CA -0.198 55.384 56.048 -0.777 0.000 1.218 49 H CB 0.790 29.469 29.762 -1.805 0.000 1.443 49 H HN -0.206 nan 8.280 nan 0.000 0.478 50 V N 4.201 123.957 119.914 -0.264 0.000 2.479 50 V HA 0.101 4.221 4.120 0.000 0.000 0.281 50 V C -2.071 174.023 176.094 0.002 0.000 1.031 50 V CA -1.616 60.684 62.300 -0.000 0.000 1.038 50 V CB 0.856 32.711 31.823 0.052 0.000 0.981 50 V HN 0.096 nan 8.190 nan 0.000 0.478 51 P HA 0.134 nan 4.420 nan 0.000 0.268 51 P C -0.693 176.629 177.300 0.038 0.000 1.205 51 P CA 0.038 63.165 63.100 0.046 0.000 0.771 51 P CB 0.571 32.317 31.700 0.077 0.000 0.858 52 V N 5.223 125.159 119.914 0.036 0.000 2.384 52 V HA 0.342 4.462 4.120 0.000 0.000 0.287 52 V C 0.320 176.451 176.094 0.061 0.000 1.020 52 V CA -0.424 61.898 62.300 0.037 0.000 0.850 52 V CB 1.137 32.974 31.823 0.024 0.000 0.987 52 V HN 0.382 nan 8.190 nan 0.000 0.436 53 I N 4.448 125.057 120.570 0.065 0.000 2.336 53 I HA 0.459 4.629 4.170 0.000 0.000 0.292 53 I C 0.116 176.314 176.117 0.134 0.000 0.991 53 I CA -0.169 61.192 61.300 0.101 0.000 1.227 53 I CB 1.382 39.413 38.000 0.052 0.000 1.366 53 I HN 0.654 nan 8.210 nan 0.000 0.466 54 E N 6.394 126.697 120.200 0.172 0.000 2.191 54 E HA 0.270 4.620 4.350 0.000 0.000 0.263 54 E C -0.914 175.787 176.600 0.169 0.000 0.881 54 E CA -1.015 55.468 56.400 0.139 0.000 0.757 54 E CB 1.520 31.270 29.700 0.085 0.000 1.147 54 E HN 0.300 nan 8.360 nan 0.000 0.414 55 K N 5.275 125.745 120.400 0.116 0.000 2.339 55 K HA 0.259 4.579 4.320 0.000 0.000 0.286 55 K C -0.332 176.213 176.600 -0.092 0.000 1.050 55 K CA -0.120 56.132 56.287 -0.059 0.000 0.956 55 K CB 0.244 32.706 32.500 -0.063 0.000 0.990 55 K HN 0.549 nan 8.250 nan 0.000 0.475 56 I N -1.350 119.122 120.570 -0.163 0.000 3.294 56 I HA 0.499 4.669 4.170 0.000 0.000 0.311 56 I C -0.756 175.288 176.117 -0.122 0.000 1.111 56 I CA -1.156 60.086 61.300 -0.096 0.000 0.976 56 I CB 1.618 39.590 38.000 -0.046 0.000 1.260 56 I HN 0.311 nan 8.210 nan 0.000 0.474 57 D N 2.236 122.593 120.400 -0.072 0.000 2.363 57 D HA 0.257 4.897 4.640 0.000 0.000 0.263 57 D C 1.024 177.287 176.300 -0.060 0.000 1.258 57 D CA 1.411 55.374 54.000 -0.062 0.000 0.907 57 D CB 0.947 41.725 40.800 -0.035 0.000 1.107 57 D HN 1.044 nan 8.370 nan 0.000 0.495 58 G N 1.793 110.548 108.800 -0.076 0.000 2.159 58 G HA2 -0.147 3.813 3.960 0.000 0.000 0.256 58 G HA3 -0.147 3.813 3.960 0.000 0.000 0.256 58 G C 0.631 175.498 174.900 -0.055 0.000 0.977 58 G CA 0.185 45.256 45.100 -0.049 0.000 0.652 58 G HN 0.968 nan 8.290 nan 0.000 0.531 59 G N -1.594 107.114 108.800 -0.153 0.000 2.485 59 G HA2 0.608 4.568 3.960 0.000 0.000 0.182 59 G HA3 0.608 4.568 3.960 0.000 0.000 0.182 59 G C -1.530 173.123 174.900 -0.412 0.000 1.172 59 G CA -0.084 44.928 45.100 -0.147 0.000 0.996 59 G HN 0.771 nan 8.290 nan 0.000 0.496 60 Y N -0.036 120.337 120.300 0.121 0.000 2.534 60 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 60 Y C -0.032 175.955 175.900 0.145 0.000 1.031 60 Y CA -0.801 57.374 58.100 0.124 0.000 1.022 60 Y CB 2.738 41.279 38.460 0.135 0.000 1.292 60 Y HN 0.505 nan 8.280 nan 0.000 0.459 61 K N 2.182 122.736 120.400 0.255 0.000 2.323 61 K HA 0.746 5.066 4.320 0.000 0.000 0.259 61 K C -1.915 174.793 176.600 0.181 0.000 0.947 61 K CA -0.569 55.811 56.287 0.155 0.000 0.819 61 K CB 1.249 33.795 32.500 0.078 0.000 1.109 61 K HN 0.534 nan 8.250 nan 0.000 0.429 62 V N 4.891 124.913 119.914 0.180 0.000 2.417 62 V HA 0.379 4.499 4.120 0.000 0.000 0.291 62 V C -0.513 175.644 176.094 0.104 0.000 1.024 62 V CA -0.765 61.640 62.300 0.175 0.000 0.861 62 V CB 1.452 33.445 31.823 0.282 0.000 0.985 62 V HN 0.742 nan 8.190 nan 0.000 0.436 63 K N 3.355 123.798 120.400 0.072 0.000 2.259 63 K HA 0.746 5.066 4.320 0.000 0.000 0.252 63 K C -1.398 175.213 176.600 0.018 0.000 0.936 63 K CA -0.799 55.510 56.287 0.037 0.000 0.810 63 K CB 2.719 35.233 32.500 0.023 0.000 1.143 63 K HN 0.400 nan 8.250 nan 0.000 0.427 64 V N 2.551 122.462 119.914 -0.005 0.000 2.304 64 V HA 0.401 4.521 4.120 0.000 0.000 0.278 64 V C 0.283 176.341 176.094 -0.060 0.000 1.018 64 V CA -0.377 61.894 62.300 -0.048 0.000 0.814 64 V CB 0.857 32.630 31.823 -0.083 0.000 1.021 64 V HN 1.074 nan 8.190 nan 0.000 0.440 65 G N 2.744 111.496 108.800 -0.080 0.000 3.377 65 G HA2 0.552 4.512 3.960 0.000 0.000 0.182 65 G HA3 0.552 4.512 3.960 0.000 0.000 0.182 65 G C 1.095 175.963 174.900 -0.053 0.000 1.166 65 G CA 0.415 45.470 45.100 -0.075 0.000 0.771 65 G HN 0.617 nan 8.290 nan 0.000 0.701 66 A N -1.075 121.711 122.820 -0.056 0.000 1.940 66 A HA 0.320 4.640 4.320 0.000 0.000 0.219 66 A C 0.825 178.381 177.584 -0.047 0.000 1.176 66 A CA 1.440 53.454 52.037 -0.039 0.000 0.631 66 A CB -0.508 18.470 19.000 -0.038 0.000 0.814 66 A HN 0.628 nan 8.150 nan 0.000 0.446 67 V N -0.191 119.682 119.914 -0.070 0.000 2.448 67 V HA 0.575 4.695 4.120 0.000 0.000 0.295 67 V C 0.495 176.538 176.094 -0.084 0.000 1.025 67 V CA -0.872 61.383 62.300 -0.074 0.000 0.859 67 V CB 1.020 32.790 31.823 -0.089 0.000 0.988 67 V HN 0.516 nan 8.190 nan 0.000 0.431 68 A N 4.040 126.821 122.820 -0.065 0.000 2.561 68 A HA 0.071 4.391 4.320 0.000 0.000 0.251 68 A C 0.338 177.873 177.584 -0.083 0.000 1.062 68 A CA 0.341 52.345 52.037 -0.055 0.000 0.761 68 A CB -0.444 18.530 19.000 -0.043 0.000 0.986 68 A HN 0.936 nan 8.150 nan 0.000 0.510 69 H N 3.433 122.395 119.070 -0.180 0.000 2.629 69 H HA 0.305 4.861 4.556 0.000 0.000 0.357 69 H C -2.400 172.803 175.328 -0.208 0.000 1.121 69 H CA -1.568 54.328 56.048 -0.253 0.000 1.406 69 H CB 0.818 30.388 29.762 -0.321 0.000 1.456 69 H HN 0.361 nan 8.280 nan 0.000 0.579 70 P HA 0.022 nan 4.420 nan 0.000 0.269 70 P C -0.138 177.146 177.300 -0.028 0.000 1.209 70 P CA 0.087 63.012 63.100 -0.293 0.000 0.776 70 P CB 0.514 31.928 31.700 -0.477 0.000 0.876 71 M N 1.581 121.189 119.600 0.013 0.000 2.952 71 M HA 0.233 4.713 4.480 0.000 0.000 0.259 71 M C -0.251 176.073 176.300 0.041 0.000 1.306 71 M CA 0.032 55.389 55.300 0.095 0.000 0.626 71 M CB 0.067 32.710 32.600 0.072 0.000 1.423 71 M HN 0.344 nan 8.290 nan 0.000 0.459 72 E N 0.132 120.372 120.200 0.067 0.000 2.250 72 E HA 0.257 4.607 4.350 0.000 0.000 0.269 72 E C 0.440 177.061 176.600 0.034 0.000 1.018 72 E CA -0.548 55.877 56.400 0.043 0.000 0.873 72 E CB 1.707 31.451 29.700 0.074 0.000 1.134 72 E HN 0.349 nan 8.360 nan 0.000 0.403 73 E N 0.973 121.160 120.200 -0.020 0.000 2.147 73 E HA -0.262 4.089 4.350 0.000 0.000 0.199 73 E C 1.189 177.842 176.600 0.089 0.000 1.005 73 E CA 1.636 58.004 56.400 -0.054 0.000 0.810 73 E CB -0.010 29.675 29.700 -0.024 0.000 0.736 73 E HN 0.254 nan 8.360 nan 0.000 0.460 74 K N -0.521 119.977 120.400 0.162 0.000 2.358 74 K HA 0.120 4.440 4.320 0.000 0.000 0.197 74 K C 0.144 176.936 176.600 0.319 0.000 1.025 74 K CA 0.337 56.752 56.287 0.212 0.000 1.104 74 K CB 0.170 32.745 32.500 0.125 0.000 0.855 74 K HN 0.115 nan 8.250 nan 0.000 0.531 75 H N -0.070 119.159 119.070 0.264 0.000 3.287 75 H HA 0.250 4.806 4.556 0.000 0.000 0.329 75 H C -1.833 173.730 175.328 0.392 0.000 1.130 75 H CA -1.029 55.164 56.048 0.242 0.000 1.593 75 H CB 0.662 30.508 29.762 0.139 0.000 1.916 75 H HN 0.118 nan 8.280 nan 0.000 0.503 76 Y N 2.735 123.136 120.300 0.169 0.000 2.725 76 Y HA 0.460 5.011 4.550 0.000 0.000 0.333 76 Y C -1.904 173.977 175.900 -0.031 0.000 1.242 76 Y CA -1.705 56.431 58.100 0.060 0.000 1.059 76 Y CB 0.679 39.167 38.460 0.048 0.000 1.306 76 Y HN 0.178 nan 8.280 nan 0.000 0.454 77 I N 3.106 123.612 120.570 -0.106 0.000 2.337 77 I HA 0.206 4.376 4.170 0.000 0.000 0.291 77 I C 0.798 176.816 176.117 -0.164 0.000 1.046 77 I CA -0.032 61.099 61.300 -0.282 0.000 1.324 77 I CB 1.137 39.011 38.000 -0.210 0.000 1.409 77 I HN 0.868 nan 8.210 nan 0.000 0.494 78 Q N 4.998 124.554 119.800 -0.407 0.000 2.230 78 Q HA -0.057 4.284 4.340 0.000 0.000 0.202 78 Q C -0.650 175.497 176.000 0.246 0.000 0.963 78 Q CA 1.253 56.959 55.803 -0.161 0.000 0.866 78 Q CB 0.297 28.775 28.738 -0.433 0.000 0.931 78 Q HN 0.789 nan 8.270 nan 0.000 0.452 79 W N -1.547 119.843 121.300 0.149 0.000 3.161 79 W HA 0.604 5.264 4.660 0.000 0.000 0.314 79 W C -1.975 174.588 176.519 0.073 0.000 1.245 79 W CA -0.951 56.434 57.345 0.066 0.000 1.191 79 W CB 0.300 29.701 29.460 -0.099 0.000 1.392 79 W HN -0.301 nan 8.180 nan 0.000 0.568 80 I N 1.907 122.696 120.570 0.364 0.000 2.608 80 I HA 0.427 4.597 4.170 0.000 0.000 0.295 80 I C -0.411 175.942 176.117 0.392 0.000 1.049 80 I CA -1.085 60.423 61.300 0.346 0.000 1.063 80 I CB 2.227 40.414 38.000 0.313 0.000 1.248 80 I HN 0.514 nan 8.210 nan 0.000 0.424 81 E N 4.784 125.139 120.200 0.259 0.000 2.312 81 E HA 0.612 4.962 4.350 0.000 0.000 0.267 81 E C -1.599 174.827 176.600 -0.290 0.000 0.894 81 E CA -0.997 55.407 56.400 0.008 0.000 0.773 81 E CB 3.416 33.146 29.700 0.050 0.000 1.241 81 E HN 0.199 nan 8.360 nan 0.000 0.432 82 L N 2.666 123.472 121.223 -0.695 0.000 2.381 82 L HA 0.443 4.783 4.340 0.000 0.000 0.274 82 L C -1.720 174.885 176.870 -0.442 0.000 0.988 82 L CA -0.365 54.059 54.840 -0.694 0.000 0.824 82 L CB 1.121 42.477 42.059 -1.172 0.000 1.263 82 L HN 0.440 nan 8.230 nan 0.000 0.410 83 L N 5.031 126.074 121.223 -0.300 0.000 2.329 83 L HA 0.995 5.335 4.340 0.000 0.000 0.279 83 L C -0.393 176.339 176.870 -0.230 0.000 1.014 83 L CA -0.796 53.913 54.840 -0.218 0.000 0.814 83 L CB 1.735 43.715 42.059 -0.131 0.000 1.257 83 L HN 0.780 nan 8.230 nan 0.000 0.424 84 A N 1.833 124.529 122.820 -0.207 0.000 2.549 84 A HA 0.384 4.704 4.320 0.000 0.000 0.306 84 A C -1.288 176.217 177.584 -0.131 0.000 1.053 84 A CA -0.784 51.148 52.037 -0.174 0.000 0.892 84 A CB 0.710 19.584 19.000 -0.210 0.000 1.329 84 A HN 0.818 nan 8.150 nan 0.000 0.388 85 D N 2.351 122.700 120.400 -0.085 0.000 3.514 85 D HA -0.170 4.471 4.640 0.000 0.000 0.213 85 D C 0.228 176.500 176.300 -0.048 0.000 1.118 85 D CA 2.296 56.263 54.000 -0.055 0.000 1.071 85 D CB -0.283 40.491 40.800 -0.043 0.000 0.781 85 D HN 0.917 nan 8.370 nan 0.000 0.384 86 D N -0.032 120.347 120.400 -0.035 0.000 2.931 86 D HA -0.234 4.406 4.640 0.000 0.000 0.228 86 D C -0.370 175.925 176.300 -0.009 0.000 1.180 86 D CA 1.458 55.449 54.000 -0.016 0.000 0.784 86 D CB -0.146 40.652 40.800 -0.003 0.000 1.093 86 D HN 0.536 nan 8.370 nan 0.000 0.421 87 K N -0.523 119.852 120.400 -0.042 0.000 2.375 87 K HA 0.684 5.005 4.320 0.000 0.000 0.249 87 K C -1.068 175.505 176.600 -0.046 0.000 0.942 87 K CA -0.806 55.465 56.287 -0.028 0.000 0.806 87 K CB 2.580 34.985 32.500 -0.159 0.000 1.227 87 K HN 0.063 nan 8.250 nan 0.000 0.430 88 C N 3.713 123.056 119.300 0.071 0.000 2.547 88 C HA 0.453 4.913 4.460 0.000 0.000 0.327 88 C C -1.471 173.647 174.990 0.213 0.000 1.076 88 C CA -0.626 58.419 59.018 0.045 0.000 1.390 88 C CB -0.592 27.158 27.740 0.017 0.000 1.918 88 C HN 0.692 nan 8.230 nan 0.000 0.438 89 Y N 3.607 123.808 120.300 -0.165 0.000 2.341 89 Y HA 0.520 5.070 4.550 0.000 0.000 0.340 89 Y C 0.924 176.757 175.900 -0.112 0.000 0.997 89 Y CA -0.392 57.642 58.100 -0.110 0.000 1.149 89 Y CB 1.681 40.072 38.460 -0.115 0.000 1.171 89 Y HN 0.578 nan 8.280 nan 0.000 0.494 90 T N 3.965 118.566 114.554 0.078 0.000 2.807 90 T HA 0.356 4.706 4.350 0.000 0.000 0.279 90 T C -0.713 173.948 174.700 -0.066 0.000 0.993 90 T CA -0.839 61.214 62.100 -0.078 0.000 0.970 90 T CB 1.413 70.045 68.868 -0.394 0.000 0.950 90 T HN 0.397 nan 8.240 nan 0.000 0.441 91 Q N 2.859 122.678 119.800 0.032 0.000 2.357 91 Q HA 0.533 4.873 4.340 0.000 0.000 0.266 91 Q C -1.603 174.378 176.000 -0.032 0.000 1.021 91 Q CA -0.532 55.294 55.803 0.039 0.000 0.784 91 Q CB 0.284 29.087 28.738 0.109 0.000 1.243 91 Q HN 0.509 nan 8.270 nan 0.000 0.465 92 F N 3.484 123.565 119.950 0.219 0.000 2.399 92 F HA 0.475 5.002 4.527 0.000 0.000 0.342 92 F C 0.036 175.973 175.800 0.228 0.000 1.106 92 F CA -0.237 57.926 58.000 0.271 0.000 1.196 92 F CB 0.660 39.779 39.000 0.199 0.000 1.163 92 F HN 0.421 nan 8.300 nan 0.000 0.547 93 L N 2.262 123.755 121.223 0.451 0.000 2.327 93 L HA 0.656 4.996 4.340 0.000 0.000 0.258 93 L C -0.855 176.225 176.870 0.351 0.000 1.024 93 L CA -1.169 53.861 54.840 0.317 0.000 0.825 93 L CB 2.638 44.850 42.059 0.254 0.000 1.386 93 L HN 0.621 nan 8.230 nan 0.000 0.417 94 K N -0.128 120.395 120.400 0.204 0.000 2.509 94 K HA 0.674 4.994 4.320 0.000 0.000 0.266 94 K C -2.989 173.538 176.600 -0.121 0.000 0.987 94 K CA -2.010 54.296 56.287 0.033 0.000 0.868 94 K CB 1.748 34.252 32.500 0.006 0.000 1.421 94 K HN 0.045 nan 8.250 nan 0.000 0.444 95 P HA 0.000 nan 4.420 nan 0.000 0.265 95 P C 0.462 177.693 177.300 -0.115 0.000 1.187 95 P CA 1.624 64.549 63.100 -0.291 0.000 0.766 95 P CB 0.546 32.018 31.700 -0.380 0.000 0.820 96 G N 1.084 109.851 108.800 -0.055 0.000 2.213 96 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 96 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 96 G C 0.116 175.012 174.900 -0.007 0.000 0.991 96 G CA -0.298 44.785 45.100 -0.028 0.000 0.629 96 G HN 0.563 nan 8.290 nan 0.000 0.517 97 Q N 0.077 119.882 119.800 0.009 0.000 2.195 97 Q HA 0.737 5.077 4.340 0.000 0.000 0.250 97 Q C 0.361 176.379 176.000 0.031 0.000 0.988 97 Q CA -0.236 55.582 55.803 0.025 0.000 0.911 97 Q CB 1.630 30.395 28.738 0.046 0.000 1.258 97 Q HN 0.680 nan 8.270 nan 0.000 0.475 98 A N 1.926 124.762 122.820 0.026 0.000 2.340 98 A HA 0.360 4.680 4.320 0.000 0.000 0.268 98 A C -2.093 175.511 177.584 0.034 0.000 1.100 98 A CA -1.362 50.688 52.037 0.022 0.000 0.803 98 A CB -0.062 18.944 19.000 0.010 0.000 1.043 98 A HN 0.463 nan 8.150 nan 0.000 0.488 99 P HA 0.163 nan 4.420 nan 0.000 0.226 99 P C -0.619 176.694 177.300 0.022 0.000 1.783 99 P CA 0.469 63.585 63.100 0.027 0.000 0.980 99 P CB -0.122 31.589 31.700 0.019 0.000 1.967 100 E N 0.949 121.164 120.200 0.025 0.000 2.413 100 E HA 0.695 5.045 4.350 0.000 0.000 0.277 100 E C -1.927 174.666 176.600 -0.011 0.000 0.958 100 E CA -1.086 55.323 56.400 0.016 0.000 0.779 100 E CB 2.331 32.033 29.700 0.004 0.000 1.278 100 E HN 0.149 nan 8.360 nan 0.000 0.456 101 A N 1.978 124.767 122.820 -0.050 0.000 2.566 101 A HA 0.565 4.885 4.320 0.000 0.000 0.297 101 A C -1.700 175.654 177.584 -0.382 0.000 1.059 101 A CA -0.551 51.342 52.037 -0.241 0.000 0.691 101 A CB 1.689 20.532 19.000 -0.261 0.000 1.282 101 A HN 0.273 nan 8.150 nan 0.000 0.401 102 V N 1.762 121.375 119.914 -0.502 0.000 2.459 102 V HA 0.681 4.801 4.120 0.000 0.000 0.295 102 V C -1.267 174.511 176.094 -0.527 0.000 1.029 102 V CA -0.250 61.845 62.300 -0.341 0.000 0.874 102 V CB 1.167 32.907 31.823 -0.137 0.000 0.985 102 V HN 0.678 nan 8.190 nan 0.000 0.438 103 F N 4.496 124.536 119.950 0.150 0.000 2.507 103 F HA 0.562 5.089 4.527 0.000 0.000 0.328 103 F C -0.117 175.793 175.800 0.183 0.000 1.136 103 F CA -0.674 57.449 58.000 0.203 0.000 0.930 103 F CB 1.562 40.695 39.000 0.222 0.000 1.166 103 F HN 0.167 nan 8.300 nan 0.000 0.436 104 L N 5.745 127.171 121.223 0.338 0.000 2.268 104 L HA 0.604 4.945 4.340 0.000 0.000 0.289 104 L C -0.394 176.629 176.870 0.255 0.000 1.064 104 L CA -0.209 54.764 54.840 0.222 0.000 0.824 104 L CB 0.923 43.073 42.059 0.152 0.000 1.202 104 L HN 0.653 nan 8.230 nan 0.000 0.433 105 I N 1.812 122.490 120.570 0.180 0.000 2.918 105 I HA 0.296 4.466 4.170 0.000 0.000 0.301 105 I C -0.966 175.203 176.117 0.088 0.000 1.312 105 I CA -0.523 60.844 61.300 0.113 0.000 1.007 105 I CB 2.901 40.896 38.000 -0.008 0.000 1.281 105 I HN 0.421 nan 8.210 nan 0.000 0.440 106 E N 6.244 126.479 120.200 0.058 0.000 2.136 106 E HA 0.576 4.927 4.350 0.000 0.000 0.246 106 E C -1.026 175.606 176.600 0.053 0.000 1.017 106 E CA -0.299 56.130 56.400 0.049 0.000 0.883 106 E CB 1.294 31.015 29.700 0.035 0.000 1.199 106 E HN 0.576 nan 8.360 nan 0.000 0.447 107 A N 0.738 123.623 122.820 0.109 0.000 2.465 107 A HA 0.626 4.946 4.320 0.000 0.000 0.292 107 A C 0.497 178.189 177.584 0.180 0.000 1.041 107 A CA -0.205 51.888 52.037 0.093 0.000 0.718 107 A CB 1.453 20.466 19.000 0.021 0.000 1.266 107 A HN 0.364 nan 8.150 nan 0.000 0.403 108 A N 1.402 124.286 122.820 0.107 0.000 2.021 108 A HA 0.301 4.621 4.320 0.000 0.000 0.216 108 A C 1.070 178.709 177.584 0.091 0.000 1.163 108 A CA 1.479 53.593 52.037 0.128 0.000 0.676 108 A CB -0.095 18.945 19.000 0.067 0.000 0.818 108 A HN 0.591 nan 8.150 nan 0.000 0.453 109 K N 0.244 120.650 120.400 0.010 0.000 2.394 109 K HA 0.506 4.827 4.320 0.000 0.000 0.260 109 K C -0.800 175.718 176.600 -0.136 0.000 0.967 109 K CA -0.339 55.916 56.287 -0.054 0.000 0.855 109 K CB 1.345 33.822 32.500 -0.039 0.000 1.101 109 K HN 0.329 nan 8.250 nan 0.000 0.433 110 V N 0.611 120.383 119.914 -0.237 0.000 3.102 110 V HA 0.783 4.903 4.120 0.000 0.000 0.312 110 V C -1.131 174.816 176.094 -0.245 0.000 1.135 110 V CA -0.918 61.194 62.300 -0.313 0.000 1.022 110 V CB 2.211 33.678 31.823 -0.593 0.000 1.056 110 V HN 0.264 nan 8.190 nan 0.000 0.436 111 V N 1.727 121.510 119.914 -0.218 0.000 2.531 111 V HA 0.860 4.980 4.120 0.000 0.000 0.301 111 V C 0.356 176.359 176.094 -0.150 0.000 1.034 111 V CA 0.083 62.293 62.300 -0.150 0.000 0.865 111 V CB 1.448 33.205 31.823 -0.111 0.000 0.995 111 V HN 1.456 nan 8.190 nan 0.000 0.424 112 A N 6.205 128.966 122.820 -0.099 0.000 2.305 112 A HA 0.923 5.243 4.320 0.000 0.000 0.322 112 A C -0.167 177.430 177.584 0.022 0.000 1.187 112 A CA -0.653 51.354 52.037 -0.050 0.000 0.825 112 A CB 0.959 19.958 19.000 -0.002 0.000 1.164 112 A HN 0.826 nan 8.150 nan 0.000 0.498 113 R N 0.689 121.237 120.500 0.079 0.000 2.837 113 R HA 0.650 4.990 4.340 0.000 0.000 0.271 113 R C -1.361 175.094 176.300 0.258 0.000 0.993 113 R CA -0.725 55.480 56.100 0.175 0.000 0.931 113 R CB 2.246 32.692 30.300 0.245 0.000 1.206 113 R HN 0.914 nan 8.270 nan 0.000 0.474 114 E N 0.473 120.862 120.200 0.314 0.000 2.372 114 E HA 0.270 4.620 4.350 0.000 0.000 0.279 114 E C -1.897 174.836 176.600 0.222 0.000 0.946 114 E CA -0.900 55.625 56.400 0.209 0.000 0.769 114 E CB 1.358 31.114 29.700 0.094 0.000 1.230 114 E HN 0.550 nan 8.360 nan 0.000 0.442 115 Y N 1.669 121.787 120.300 -0.303 0.000 2.331 115 Y HA 0.513 5.064 4.550 0.000 0.000 0.334 115 Y C -1.222 174.381 175.900 -0.495 0.000 0.960 115 Y CA -1.321 56.513 58.100 -0.444 0.000 1.130 115 Y CB 1.444 39.298 38.460 -1.010 0.000 1.164 115 Y HN 1.011 nan 8.280 nan 0.000 0.458 116 C N 8.126 127.013 119.300 -0.690 0.000 2.330 116 C HA 0.238 4.698 4.460 0.000 0.000 0.344 116 C C 1.445 176.045 174.990 -0.649 0.000 1.273 116 C CA -0.382 58.341 59.018 -0.492 0.000 1.879 116 C CB -0.412 27.283 27.740 -0.074 0.000 2.376 116 C HN 1.058 nan 8.230 nan 0.000 0.534 117 N N 4.882 123.326 118.700 -0.427 0.000 2.272 117 N HA -0.177 4.563 4.740 0.000 0.000 0.185 117 N C 1.060 176.451 175.510 -0.198 0.000 1.014 117 N CA 1.846 54.752 53.050 -0.240 0.000 0.870 117 N CB -0.076 38.273 38.487 -0.231 0.000 0.975 117 N HN 0.707 nan 8.380 nan 0.000 0.433 118 I N 0.252 120.674 120.570 -0.247 0.000 3.039 118 I HA -0.002 4.168 4.170 0.000 0.000 0.270 118 I C 0.878 176.698 176.117 -0.494 0.000 1.150 118 I CA 0.652 61.704 61.300 -0.413 0.000 1.448 118 I CB -1.109 36.465 38.000 -0.710 0.000 1.197 118 I HN 0.121 nan 8.210 nan 0.000 0.450 119 H N 0.828 119.858 119.070 -0.067 0.000 2.517 119 H HA 0.467 5.023 4.556 0.000 0.000 0.282 119 H C 1.186 176.492 175.328 -0.037 0.000 1.023 119 H CA 0.466 56.473 56.048 -0.068 0.000 1.169 119 H CB 0.005 29.645 29.762 -0.203 0.000 1.454 119 H HN 0.397 nan 8.280 nan 0.000 0.556 120 G N 0.365 109.016 108.800 -0.248 0.000 2.593 120 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 120 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 120 G C -0.728 174.012 174.900 -0.266 0.000 1.312 120 G CA -0.475 44.409 45.100 -0.360 0.000 0.896 120 G HN 0.587 nan 8.290 nan 0.000 0.574 121 H N -0.653 118.309 119.070 -0.180 0.000 2.527 121 H HA 0.533 5.089 4.556 0.000 0.000 0.321 121 H C -0.662 174.491 175.328 -0.293 0.000 1.087 121 H CA -0.644 55.403 56.048 -0.002 0.000 1.337 121 H CB 0.628 30.449 29.762 0.098 0.000 1.440 121 H HN 0.484 nan 8.280 nan 0.000 0.490 122 W N 3.934 125.277 121.300 0.073 0.000 3.033 122 W HA 0.340 5.000 4.660 0.000 0.000 0.336 122 W C -1.034 175.438 176.519 -0.078 0.000 1.173 122 W CA -0.751 56.570 57.345 -0.039 0.000 1.185 122 W CB 1.512 30.983 29.460 0.017 0.000 1.425 122 W HN 0.551 nan 8.180 nan 0.000 0.536 123 K N 0.806 121.286 120.400 0.133 0.000 2.522 123 K HA 1.007 5.327 4.320 0.000 0.000 0.275 123 K C -1.362 175.277 176.600 0.065 0.000 1.006 123 K CA -1.165 55.151 56.287 0.048 0.000 0.890 123 K CB 2.265 34.718 32.500 -0.078 0.000 1.475 123 K HN 0.599 nan 8.250 nan 0.000 0.441 124 A N 0.647 123.482 122.820 0.026 0.000 2.612 124 A HA 0.574 4.894 4.320 0.000 0.000 0.293 124 A C -1.861 175.709 177.584 -0.024 0.000 1.075 124 A CA -0.781 51.265 52.037 0.016 0.000 0.680 124 A CB 1.606 20.627 19.000 0.036 0.000 1.279 124 A HN 0.913 nan 8.150 nan 0.000 0.411 125 E N 0.731 120.914 120.200 -0.029 0.000 2.393 125 E HA 0.624 4.974 4.350 0.000 0.000 0.273 125 E C -0.824 175.748 176.600 -0.046 0.000 0.918 125 E CA -1.024 55.341 56.400 -0.058 0.000 0.773 125 E CB 1.574 31.241 29.700 -0.056 0.000 1.275 125 E HN 0.687 nan 8.360 nan 0.000 0.451 126 N N 0.000 118.659 118.700 -0.068 0.000 1.763 126 N HA 0.000 4.740 4.740 0.000 0.000 0.220 126 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 126 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667