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 1zdh_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 S N 0.064 115.792 115.700 0.046 0.000 2.708 2 S HA 0.066 4.536 4.470 -0.000 0.000 0.262 2 S C -0.273 174.377 174.600 0.084 0.000 0.611 2 S CA 0.375 58.606 58.200 0.052 0.000 0.698 2 S CB -1.417 61.803 63.200 0.033 0.000 1.138 2 S HN 1.437 nan 8.310 nan 0.000 0.545 3 N N 2.444 121.215 118.700 0.118 0.000 2.280 3 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 3 N C 0.215 175.913 175.510 0.313 0.000 1.109 3 N CA -0.329 52.819 53.050 0.164 0.000 0.855 3 N CB 0.142 38.709 38.487 0.133 0.000 0.974 3 N HN 0.452 nan 8.380 nan 0.000 0.482 4 F N 4.225 124.203 119.950 0.047 0.000 2.651 4 F HA 0.159 4.686 4.527 -0.000 0.000 0.347 4 F C 0.334 176.183 175.800 0.082 0.000 1.284 4 F CA -0.620 57.389 58.000 0.014 0.000 1.175 4 F CB -1.081 37.750 39.000 -0.282 0.000 1.542 4 F HN -0.001 nan 8.300 nan 0.000 0.661 5 T N 1.231 116.029 114.554 0.406 0.000 2.883 5 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 5 T C -0.534 174.479 174.700 0.522 0.000 1.117 5 T CA -1.046 61.205 62.100 0.251 0.000 1.006 5 T CB 1.735 70.705 68.868 0.170 0.000 1.191 5 T HN 0.448 nan 8.240 nan 0.000 0.508 6 Q N 0.732 120.718 119.800 0.309 0.000 2.361 6 Q HA 0.456 4.796 4.340 -0.000 0.000 0.276 6 Q C -1.199 174.997 176.000 0.327 0.000 1.022 6 Q CA -0.316 55.667 55.803 0.299 0.000 0.898 6 Q CB 0.123 28.929 28.738 0.114 0.000 1.246 6 Q HN 0.664 nan 8.270 nan 0.000 0.410 7 F N -0.187 119.765 119.950 0.003 0.000 2.686 7 F HA 0.534 5.061 4.527 -0.000 0.000 0.311 7 F C -1.713 174.030 175.800 -0.094 0.000 1.128 7 F CA -1.369 56.591 58.000 -0.066 0.000 0.946 7 F CB 0.671 39.596 39.000 -0.124 0.000 1.336 7 F HN 0.138 nan 8.300 nan 0.000 0.457 8 V N 3.625 123.532 119.914 -0.011 0.000 2.405 8 V HA 0.099 4.219 4.120 -0.000 0.000 0.264 8 V C 0.726 176.728 176.094 -0.153 0.000 1.048 8 V CA -0.088 62.133 62.300 -0.132 0.000 0.966 8 V CB 0.586 32.379 31.823 -0.050 0.000 1.015 8 V HN 0.905 nan 8.190 nan 0.000 0.477 9 L N 6.617 127.624 121.223 -0.360 0.000 2.102 9 L HA 0.193 4.533 4.340 -0.000 0.000 0.202 9 L C 0.804 177.573 176.870 -0.169 0.000 1.076 9 L CA 1.773 56.445 54.840 -0.280 0.000 0.761 9 L CB 0.430 42.233 42.059 -0.426 0.000 0.921 9 L HN 0.435 nan 8.230 nan 0.000 0.444 10 V N 1.349 121.121 119.914 -0.237 0.000 2.350 10 V HA 0.282 4.402 4.120 -0.000 0.000 0.285 10 V C -0.919 175.105 176.094 -0.117 0.000 1.014 10 V CA -0.907 61.298 62.300 -0.158 0.000 0.831 10 V CB 1.059 32.760 31.823 -0.204 0.000 1.000 10 V HN 0.124 nan 8.190 nan 0.000 0.433 11 D N 4.262 124.623 120.400 -0.065 0.000 2.380 11 D HA 0.171 4.811 4.640 -0.000 0.000 0.230 11 D C 0.308 176.588 176.300 -0.034 0.000 1.154 11 D CA -0.094 53.878 54.000 -0.046 0.000 0.859 11 D CB 0.785 41.569 40.800 -0.027 0.000 1.045 11 D HN 0.413 nan 8.370 nan 0.000 0.495 12 N N 2.345 121.023 118.700 -0.037 0.000 2.321 12 N HA 0.200 4.940 4.740 -0.000 0.000 0.242 12 N C 0.488 175.988 175.510 -0.018 0.000 1.141 12 N CA 0.023 53.060 53.050 -0.023 0.000 0.864 12 N CB 0.706 39.179 38.487 -0.023 0.000 1.100 12 N HN 0.664 nan 8.380 nan 0.000 0.510 13 G N 0.389 109.178 108.800 -0.018 0.000 2.385 13 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.294 13 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.294 13 G C 1.107 175.998 174.900 -0.015 0.000 1.070 13 G CA 0.551 45.642 45.100 -0.014 0.000 1.172 13 G HN 0.616 nan 8.290 nan 0.000 0.516 14 G N -0.775 108.013 108.800 -0.019 0.000 2.530 14 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.247 14 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.247 14 G C 0.831 175.719 174.900 -0.020 0.000 1.067 14 G CA 1.420 46.509 45.100 -0.019 0.000 0.650 14 G HN 1.926 nan 8.290 nan 0.000 0.531 15 T N 0.766 115.309 114.554 -0.017 0.000 2.801 15 T HA 0.571 4.921 4.350 -0.000 0.000 0.306 15 T C 0.963 175.653 174.700 -0.017 0.000 1.020 15 T CA 1.299 63.390 62.100 -0.015 0.000 0.948 15 T CB 0.329 69.191 68.868 -0.010 0.000 0.962 15 T HN 2.044 nan 8.240 nan 0.000 0.465 16 G N 4.158 112.944 108.800 -0.022 0.000 2.142 16 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.225 16 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.225 16 G C -0.260 174.614 174.900 -0.044 0.000 1.015 16 G CA -0.504 44.581 45.100 -0.024 0.000 0.716 16 G HN 0.659 nan 8.290 nan 0.000 0.508 17 D N -0.540 119.826 120.400 -0.057 0.000 2.362 17 D HA 0.452 5.092 4.640 -0.000 0.000 0.242 17 D C 0.619 176.840 176.300 -0.131 0.000 1.132 17 D CA -0.017 53.931 54.000 -0.087 0.000 0.907 17 D CB 1.731 42.485 40.800 -0.077 0.000 1.195 17 D HN 0.124 nan 8.370 nan 0.000 0.429 18 V N 1.783 121.568 119.914 -0.215 0.000 2.347 18 V HA 0.259 4.379 4.120 -0.000 0.000 0.280 18 V C 0.490 176.394 176.094 -0.317 0.000 1.021 18 V CA -0.401 61.707 62.300 -0.320 0.000 0.847 18 V CB 1.553 32.983 31.823 -0.655 0.000 0.990 18 V HN 0.454 nan 8.190 nan 0.000 0.444 19 T N 4.531 118.939 114.554 -0.243 0.000 2.867 19 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 19 T C -0.535 174.015 174.700 -0.250 0.000 1.000 19 T CA -0.238 61.720 62.100 -0.237 0.000 1.042 19 T CB 1.785 70.572 68.868 -0.136 0.000 0.973 19 T HN 0.357 nan 8.240 nan 0.000 0.465 20 V N 2.506 122.210 119.914 -0.350 0.000 2.540 20 V HA 0.821 4.941 4.120 -0.000 0.000 0.302 20 V C -0.380 175.688 176.094 -0.043 0.000 1.035 20 V CA -0.525 61.624 62.300 -0.251 0.000 0.873 20 V CB 1.561 33.081 31.823 -0.504 0.000 0.992 20 V HN 1.074 nan 8.190 nan 0.000 0.428 21 A N 7.086 129.983 122.820 0.128 0.000 2.380 21 A HA 0.958 5.278 4.320 -0.000 0.000 0.315 21 A C -2.936 174.733 177.584 0.141 0.000 1.101 21 A CA -2.079 50.067 52.037 0.182 0.000 0.771 21 A CB 1.819 20.843 19.000 0.039 0.000 1.287 21 A HN 0.626 nan 8.150 nan 0.000 0.436 22 P HA 0.021 nan 4.420 nan 0.000 0.262 22 P C 0.528 177.685 177.300 -0.240 0.000 1.182 22 P CA 0.908 63.648 63.100 -0.599 0.000 0.761 22 P CB 0.715 31.657 31.700 -1.264 0.000 0.795 23 S N 0.727 116.385 115.700 -0.071 0.000 2.744 23 S HA 0.257 4.727 4.470 -0.000 0.000 0.265 23 S C 0.237 174.882 174.600 0.075 0.000 1.065 23 S CA -0.218 57.991 58.200 0.016 0.000 1.191 23 S CB -0.016 63.222 63.200 0.063 0.000 1.150 23 S HN 0.430 nan 8.310 nan 0.000 0.646 24 N N -0.414 118.379 118.700 0.155 0.000 2.815 24 N HA 0.427 5.167 4.740 -0.000 0.000 0.253 24 N C -1.989 173.711 175.510 0.317 0.000 1.202 24 N CA -0.563 52.597 53.050 0.183 0.000 0.925 24 N CB 1.299 39.861 38.487 0.124 0.000 1.622 24 N HN 0.054 nan 8.380 nan 0.000 0.497 25 F N 1.275 121.254 119.950 0.048 0.000 2.859 25 F HA 0.560 5.087 4.527 0.000 0.000 0.324 25 F C 0.240 176.024 175.800 -0.026 0.000 1.158 25 F CA -0.224 57.769 58.000 -0.011 0.000 1.147 25 F CB 0.163 39.189 39.000 0.044 0.000 1.137 25 F HN 0.585 nan 8.300 nan 0.000 0.516 26 A N 1.115 123.930 122.820 -0.008 0.000 2.546 26 A HA 0.163 4.483 4.320 -0.000 0.000 0.243 26 A C 1.143 178.611 177.584 -0.194 0.000 1.063 26 A CA 0.793 52.784 52.037 -0.077 0.000 0.757 26 A CB -0.252 18.734 19.000 -0.023 0.000 0.991 26 A HN 0.556 nan 8.150 nan 0.000 0.503 27 N N 0.736 119.307 118.700 -0.215 0.000 2.741 27 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 27 N C 1.008 176.301 175.510 -0.361 0.000 1.112 27 N CA 2.121 55.032 53.050 -0.232 0.000 0.750 27 N CB -1.278 37.120 38.487 -0.149 0.000 1.119 27 N HN 2.098 nan 8.380 nan 0.000 0.561 28 G N -1.624 106.766 108.800 -0.684 0.000 2.179 28 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 28 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 28 G C 0.078 174.572 174.900 -0.676 0.000 0.977 28 G CA 0.416 44.992 45.100 -0.873 0.000 0.641 28 G HN 0.435 nan 8.290 nan 0.000 0.533 29 V N 1.957 121.601 119.914 -0.450 0.000 2.372 29 V HA 0.623 4.743 4.120 -0.000 0.000 0.261 29 V C 1.008 177.009 176.094 -0.154 0.000 1.055 29 V CA -0.108 62.066 62.300 -0.209 0.000 0.930 29 V CB 0.802 32.566 31.823 -0.097 0.000 1.031 29 V HN 0.990 nan 8.190 nan 0.000 0.479 30 A N 5.056 127.810 122.820 -0.111 0.000 2.401 30 A HA 0.516 4.836 4.320 -0.000 0.000 0.259 30 A C 0.149 177.673 177.584 -0.099 0.000 1.103 30 A CA -0.170 51.694 52.037 -0.288 0.000 0.789 30 A CB 0.330 18.814 19.000 -0.860 0.000 1.035 30 A HN 0.854 nan 8.150 nan 0.000 0.491 31 E N 2.269 122.477 120.200 0.012 0.000 2.288 31 E HA 0.503 4.853 4.350 -0.000 0.000 0.268 31 E C -1.691 175.056 176.600 0.246 0.000 0.885 31 E CA -0.596 55.935 56.400 0.218 0.000 0.767 31 E CB 1.260 31.074 29.700 0.190 0.000 1.220 31 E HN 0.744 nan 8.360 nan 0.000 0.427 32 W N 5.340 126.810 121.300 0.283 0.000 2.957 32 W HA 0.453 5.113 4.660 -0.000 0.000 0.336 32 W C -0.504 176.084 176.519 0.114 0.000 1.087 32 W CA -0.684 56.787 57.345 0.210 0.000 1.235 32 W CB 1.574 31.183 29.460 0.249 0.000 1.399 32 W HN 0.479 nan 8.180 nan 0.000 0.480 33 I N 0.047 120.779 120.570 0.270 0.000 2.934 33 I HA 0.648 4.818 4.170 -0.000 0.000 0.306 33 I C 0.321 176.504 176.117 0.111 0.000 1.110 33 I CA -0.822 60.583 61.300 0.175 0.000 1.019 33 I CB 1.898 39.978 38.000 0.133 0.000 1.227 33 I HN 0.193 nan 8.210 nan 0.000 0.434 34 S N 1.907 117.671 115.700 0.105 0.000 2.655 34 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 34 S C 0.425 175.060 174.600 0.057 0.000 1.240 34 S CA -0.573 57.664 58.200 0.062 0.000 0.986 34 S CB 1.324 64.592 63.200 0.113 0.000 0.985 34 S HN 0.712 nan 8.310 nan 0.000 0.562 35 S N 1.940 117.659 115.700 0.033 0.000 4.139 35 S HA 0.285 4.755 4.470 -0.000 0.000 0.215 35 S C -0.415 174.203 174.600 0.030 0.000 1.390 35 S CA -0.570 57.645 58.200 0.025 0.000 0.885 35 S CB -1.963 61.241 63.200 0.008 0.000 1.560 35 S HN 0.629 nan 8.310 nan 0.000 0.449 36 N N 0.177 118.899 118.700 0.037 0.000 3.157 36 N HA 0.298 5.038 4.740 -0.000 0.000 0.291 36 N C -0.913 174.607 175.510 0.017 0.000 1.515 36 N CA -0.637 52.429 53.050 0.027 0.000 0.807 36 N CB 1.602 40.113 38.487 0.040 0.000 1.672 36 N HN 0.470 nan 8.380 nan 0.000 0.592 37 S N -0.237 115.464 115.700 0.001 0.000 2.593 37 S HA 0.233 4.703 4.470 -0.000 0.000 0.269 37 S C 1.038 175.640 174.600 0.003 0.000 1.334 37 S CA -0.390 57.807 58.200 -0.004 0.000 1.015 37 S CB 1.141 64.327 63.200 -0.023 0.000 0.912 37 S HN 0.457 nan 8.310 nan 0.000 0.541 38 R N 0.809 121.315 120.500 0.010 0.000 2.237 38 R HA -0.054 4.286 4.340 -0.000 0.000 0.219 38 R C 2.300 178.607 176.300 0.012 0.000 1.080 38 R CA 1.168 57.281 56.100 0.022 0.000 0.995 38 R CB -0.518 29.801 30.300 0.032 0.000 0.875 38 R HN 0.900 nan 8.270 nan 0.000 0.462 39 S N 0.096 115.791 115.700 -0.007 0.000 2.446 39 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 39 S C 1.616 176.190 174.600 -0.043 0.000 1.016 39 S CA 0.426 58.615 58.200 -0.019 0.000 0.943 39 S CB 0.209 63.386 63.200 -0.038 0.000 0.786 39 S HN 0.314 nan 8.310 nan 0.000 0.508 40 Q N 0.647 120.416 119.800 -0.051 0.000 2.247 40 Q HA 0.499 4.839 4.340 -0.000 0.000 0.211 40 Q C 0.452 176.413 176.000 -0.066 0.000 0.861 40 Q CA -0.021 55.740 55.803 -0.070 0.000 0.949 40 Q CB 0.746 29.440 28.738 -0.073 0.000 1.115 40 Q HN 0.662 nan 8.270 nan 0.000 0.507 41 A N 0.415 123.219 122.820 -0.027 0.000 2.366 41 A HA 0.283 4.603 4.320 -0.000 0.000 0.249 41 A C -0.972 176.603 177.584 -0.015 0.000 1.084 41 A CA -0.106 51.946 52.037 0.026 0.000 0.794 41 A CB 0.164 19.200 19.000 0.060 0.000 1.034 41 A HN 0.205 nan 8.150 nan 0.000 0.491 42 Y N 0.450 120.747 120.300 -0.005 0.000 2.313 42 Y HA 0.483 5.033 4.550 -0.000 0.000 0.332 42 Y C 0.586 176.499 175.900 0.021 0.000 1.071 42 Y CA 0.538 58.631 58.100 -0.011 0.000 1.169 42 Y CB 1.350 39.788 38.460 -0.037 0.000 1.192 42 Y HN 0.685 nan 8.280 nan 0.000 0.487 43 K N 2.492 122.997 120.400 0.176 0.000 2.468 43 K HA 0.782 5.102 4.320 -0.000 0.000 0.252 43 K C -2.138 174.589 176.600 0.212 0.000 0.932 43 K CA -0.664 55.735 56.287 0.187 0.000 0.794 43 K CB 1.593 34.183 32.500 0.150 0.000 1.241 43 K HN 0.470 nan 8.250 nan 0.000 0.428 44 V N 2.330 122.422 119.914 0.296 0.000 2.709 44 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 44 V C -0.557 175.827 176.094 0.483 0.000 1.062 44 V CA -0.738 61.762 62.300 0.334 0.000 0.901 44 V CB 1.767 33.768 31.823 0.297 0.000 1.003 44 V HN 1.005 nan 8.190 nan 0.000 0.425 45 T N 0.151 114.934 114.554 0.381 0.000 2.906 45 T HA 0.759 5.109 4.350 -0.000 0.000 0.295 45 T C -0.921 173.977 174.700 0.330 0.000 1.061 45 T CA -0.770 61.550 62.100 0.368 0.000 1.000 45 T CB 1.785 70.789 68.868 0.226 0.000 1.103 45 T HN 1.067 nan 8.240 nan 0.000 0.486 46 C N 2.637 122.123 119.300 0.310 0.000 2.891 46 C HA 0.894 5.354 4.460 -0.000 0.000 0.342 46 C C -0.896 174.192 174.990 0.162 0.000 1.126 46 C CA 0.170 59.345 59.018 0.261 0.000 1.322 46 C CB 0.508 28.464 27.740 0.361 0.000 1.763 46 C HN 1.489 nan 8.230 nan 0.000 0.491 47 S N 3.855 119.629 115.700 0.123 0.000 2.579 47 S HA 0.902 5.372 4.470 -0.000 0.000 0.272 47 S C -1.208 173.368 174.600 -0.039 0.000 1.141 47 S CA -0.602 57.612 58.200 0.024 0.000 0.843 47 S CB 1.294 64.477 63.200 -0.028 0.000 1.122 47 S HN 1.492 nan 8.310 nan 0.000 0.468 48 V N 0.452 120.270 119.914 -0.159 0.000 2.914 48 V HA 0.930 5.050 4.120 -0.000 0.000 0.314 48 V C -0.343 175.605 176.094 -0.244 0.000 1.084 48 V CA -1.030 61.044 62.300 -0.376 0.000 0.963 48 V CB 1.468 32.956 31.823 -0.558 0.000 1.025 48 V HN 1.293 nan 8.190 nan 0.000 0.432 49 R N 1.640 121.995 120.500 -0.241 0.000 2.692 49 R HA 0.567 4.907 4.340 -0.000 0.000 0.269 49 R C -1.333 174.878 176.300 -0.149 0.000 1.030 49 R CA -0.917 55.089 56.100 -0.157 0.000 0.882 49 R CB 1.970 32.203 30.300 -0.111 0.000 1.250 49 R HN 0.646 nan 8.270 nan 0.000 0.465 50 Q N 1.523 121.256 119.800 -0.113 0.000 2.369 50 Q HA 0.143 4.483 4.340 -0.000 0.000 0.247 50 Q C 0.293 176.247 176.000 -0.075 0.000 1.083 50 Q CA 0.127 55.871 55.803 -0.097 0.000 0.905 50 Q CB 1.177 29.864 28.738 -0.084 0.000 1.305 50 Q HN 0.797 nan 8.270 nan 0.000 0.465 51 S N 1.996 117.655 115.700 -0.069 0.000 2.382 51 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 51 S C 0.840 175.418 174.600 -0.037 0.000 1.027 51 S CA 0.822 58.993 58.200 -0.047 0.000 0.991 51 S CB -0.206 62.973 63.200 -0.035 0.000 0.823 51 S HN 0.692 nan 8.310 nan 0.000 0.469 52 S N -0.646 115.030 115.700 -0.039 0.000 2.790 52 S HA 0.799 5.269 4.470 -0.000 0.000 0.292 52 S C 0.783 175.360 174.600 -0.039 0.000 1.197 52 S CA -0.376 57.806 58.200 -0.030 0.000 0.851 52 S CB 0.783 63.973 63.200 -0.017 0.000 1.217 52 S HN 0.494 nan 8.310 nan 0.000 0.526 53 A N 0.046 122.848 122.820 -0.029 0.000 2.067 53 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 53 A C 1.788 179.338 177.584 -0.057 0.000 1.158 53 A CA 1.134 53.150 52.037 -0.035 0.000 0.661 53 A CB -0.645 18.346 19.000 -0.015 0.000 0.801 53 A HN 0.663 nan 8.150 nan 0.000 0.452 54 Q N -0.545 119.227 119.800 -0.047 0.000 2.217 54 Q HA 0.187 4.527 4.340 -0.000 0.000 0.217 54 Q C -0.659 175.280 176.000 -0.103 0.000 0.844 54 Q CA 0.075 55.832 55.803 -0.077 0.000 0.957 54 Q CB 0.473 29.228 28.738 0.028 0.000 1.127 54 Q HN 0.559 nan 8.270 nan 0.000 0.503 55 N N 0.680 119.337 118.700 -0.073 0.000 2.262 55 N HA 0.400 5.140 4.740 -0.000 0.000 0.295 55 N C -0.790 174.677 175.510 -0.072 0.000 1.161 55 N CA -0.474 52.541 53.050 -0.060 0.000 0.767 55 N CB 2.134 40.608 38.487 -0.022 0.000 1.499 55 N HN -0.096 nan 8.380 nan 0.000 0.476 56 R N 0.692 121.151 120.500 -0.068 0.000 2.711 56 R HA 0.475 4.815 4.340 -0.000 0.000 0.284 56 R C -0.512 175.738 176.300 -0.082 0.000 0.968 56 R CA -0.672 55.367 56.100 -0.103 0.000 0.924 56 R CB 2.208 32.436 30.300 -0.121 0.000 1.162 56 R HN 0.373 nan 8.270 nan 0.000 0.465 57 K N 2.328 122.643 120.400 -0.141 0.000 2.468 57 K HA 0.301 4.621 4.320 -0.000 0.000 0.252 57 K C -1.652 174.854 176.600 -0.157 0.000 0.932 57 K CA -0.604 55.641 56.287 -0.070 0.000 0.794 57 K CB 1.504 33.983 32.500 -0.034 0.000 1.241 57 K HN 0.460 nan 8.250 nan 0.000 0.428 58 Y N 0.799 121.102 120.300 0.005 0.000 2.341 58 Y HA 0.258 4.808 4.550 -0.000 0.000 0.337 58 Y C 0.180 176.091 175.900 0.020 0.000 1.014 58 Y CA -0.246 57.862 58.100 0.013 0.000 1.111 58 Y CB 2.253 40.722 38.460 0.016 0.000 1.194 58 Y HN 0.338 nan 8.280 nan 0.000 0.462 59 T N 5.832 120.478 114.554 0.153 0.000 2.809 59 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 59 T C -0.485 174.299 174.700 0.140 0.000 1.015 59 T CA -0.443 61.725 62.100 0.114 0.000 0.954 59 T CB -0.011 68.895 68.868 0.063 0.000 0.950 59 T HN 0.353 nan 8.240 nan 0.000 0.450 60 I N 3.600 124.250 120.570 0.133 0.000 2.406 60 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 60 I C -0.028 176.163 176.117 0.123 0.000 0.999 60 I CA -0.819 60.563 61.300 0.136 0.000 1.124 60 I CB 1.672 39.737 38.000 0.108 0.000 1.289 60 I HN 0.266 nan 8.210 nan 0.000 0.441 61 K N 5.518 126.005 120.400 0.144 0.000 2.371 61 K HA 0.810 5.130 4.320 -0.000 0.000 0.251 61 K C -1.441 175.254 176.600 0.157 0.000 0.934 61 K CA -0.868 55.505 56.287 0.143 0.000 0.798 61 K CB 3.242 35.830 32.500 0.145 0.000 1.204 61 K HN 0.248 nan 8.250 nan 0.000 0.427 62 V N 1.857 121.857 119.914 0.142 0.000 2.709 62 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 62 V C -0.791 175.360 176.094 0.094 0.000 1.062 62 V CA -0.903 61.474 62.300 0.129 0.000 0.901 62 V CB 2.039 33.929 31.823 0.111 0.000 1.003 62 V HN 0.742 nan 8.190 nan 0.000 0.425 63 E N 2.463 122.694 120.200 0.051 0.000 2.187 63 E HA 0.692 5.042 4.350 -0.000 0.000 0.268 63 E C -1.541 174.972 176.600 -0.145 0.000 0.896 63 E CA -0.586 55.754 56.400 -0.100 0.000 0.766 63 E CB 2.666 32.309 29.700 -0.096 0.000 1.142 63 E HN 0.447 nan 8.360 nan 0.000 0.408 64 V N 4.493 124.261 119.914 -0.244 0.000 2.540 64 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 64 V C -2.213 173.659 176.094 -0.369 0.000 1.035 64 V CA -1.926 60.179 62.300 -0.325 0.000 0.873 64 V CB 1.766 33.501 31.823 -0.147 0.000 0.992 64 V HN 0.602 nan 8.190 nan 0.000 0.428 65 P HA 0.227 nan 4.420 nan 0.000 0.278 65 P C -1.031 176.199 177.300 -0.117 0.000 1.238 65 P CA -0.673 62.268 63.100 -0.264 0.000 0.794 65 P CB 1.268 32.788 31.700 -0.301 0.000 0.955 66 K N 2.367 122.793 120.400 0.045 0.000 2.316 66 K HA 0.185 4.504 4.320 -0.000 0.000 0.289 66 K C 0.453 177.169 176.600 0.195 0.000 1.070 66 K CA -0.387 55.947 56.287 0.077 0.000 0.928 66 K CB 0.331 32.834 32.500 0.004 0.000 1.039 66 K HN 0.121 nan 8.250 nan 0.000 0.480 67 V N 3.629 123.606 119.914 0.105 0.000 2.685 67 V HA 0.025 4.145 4.120 -0.000 0.000 0.244 67 V C 0.791 176.973 176.094 0.146 0.000 1.054 67 V CA 0.891 63.263 62.300 0.120 0.000 1.076 67 V CB -0.076 31.794 31.823 0.078 0.000 0.725 67 V HN 0.899 nan 8.190 nan 0.000 0.467 68 A N 1.011 123.896 122.820 0.108 0.000 2.522 68 A HA 0.365 4.685 4.320 -0.000 0.000 0.256 68 A C 1.309 178.990 177.584 0.162 0.000 1.086 68 A CA 0.847 52.940 52.037 0.092 0.000 0.763 68 A CB -0.660 18.360 19.000 0.034 0.000 1.024 68 A HN 1.408 nan 8.150 nan 0.000 0.502 69 T N -0.738 113.911 114.554 0.157 0.000 5.888 69 T HA -0.287 4.063 4.350 -0.000 0.000 0.275 69 T C 0.243 175.107 174.700 0.272 0.000 2.123 69 T CA 1.511 63.730 62.100 0.198 0.000 3.523 69 T CB -2.478 66.509 68.868 0.198 0.000 1.240 69 T HN 1.550 nan 8.240 nan 0.000 1.133 70 Q N 0.782 120.723 119.800 0.235 0.000 2.392 70 Q HA 0.406 4.746 4.340 -0.000 0.000 0.262 70 Q C -0.789 175.177 176.000 -0.057 0.000 1.003 70 Q CA 0.403 56.231 55.803 0.041 0.000 0.888 70 Q CB 0.657 29.436 28.738 0.068 0.000 1.260 70 Q HN 0.512 nan 8.270 nan 0.000 0.435 71 T N 3.878 118.327 114.554 -0.175 0.000 2.788 71 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 71 T C -0.617 174.008 174.700 -0.125 0.000 1.009 71 T CA -0.603 61.426 62.100 -0.119 0.000 0.949 71 T CB 0.948 69.739 68.868 -0.128 0.000 0.946 71 T HN 0.477 nan 8.240 nan 0.000 0.453 72 V N 3.330 123.200 119.914 -0.073 0.000 2.493 72 V HA 0.359 4.479 4.120 -0.000 0.000 0.292 72 V C 1.617 177.672 176.094 -0.065 0.000 1.016 72 V CA 0.861 63.125 62.300 -0.061 0.000 1.097 72 V CB -0.081 31.723 31.823 -0.031 0.000 0.947 72 V HN 1.226 nan 8.190 nan 0.000 0.479 73 G N 3.436 112.193 108.800 -0.072 0.000 2.179 73 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.260 73 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.260 73 G C 0.541 175.392 174.900 -0.082 0.000 0.977 73 G CA 0.002 45.063 45.100 -0.064 0.000 0.641 73 G HN 1.350 nan 8.290 nan 0.000 0.533 74 G N -1.168 107.562 108.800 -0.117 0.000 2.580 74 G HA2 0.580 4.540 3.960 -0.000 0.000 0.278 74 G HA3 0.580 4.540 3.960 -0.000 0.000 0.278 74 G C -0.062 174.743 174.900 -0.157 0.000 1.212 74 G CA 0.074 45.096 45.100 -0.131 0.000 0.939 74 G HN 0.893 nan 8.290 nan 0.000 0.513 75 V N 1.141 120.971 119.914 -0.140 0.000 2.334 75 V HA 0.243 4.363 4.120 -0.000 0.000 0.267 75 V C -0.206 175.773 176.094 -0.192 0.000 1.040 75 V CA -0.217 62.002 62.300 -0.134 0.000 0.866 75 V CB 0.579 32.356 31.823 -0.078 0.000 1.019 75 V HN 0.704 nan 8.190 nan 0.000 0.468 76 E N 5.657 125.680 120.200 -0.295 0.000 2.114 76 E HA 0.554 4.904 4.350 -0.000 0.000 0.266 76 E C -1.271 175.212 176.600 -0.196 0.000 0.896 76 E CA -0.721 55.405 56.400 -0.457 0.000 0.750 76 E CB 1.843 30.820 29.700 -1.206 0.000 1.121 76 E HN 0.287 nan 8.360 nan 0.000 0.413 77 L N 3.841 125.070 121.223 0.010 0.000 2.354 77 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 77 L C -2.040 174.972 176.870 0.236 0.000 1.005 77 L CA -2.420 52.496 54.840 0.126 0.000 0.819 77 L CB 0.868 42.966 42.059 0.066 0.000 1.311 77 L HN 0.470 nan 8.230 nan 0.000 0.423 78 P HA 0.210 nan 4.420 nan 0.000 0.277 78 P C 0.939 178.392 177.300 0.254 0.000 1.240 78 P CA -0.453 62.752 63.100 0.175 0.000 0.798 78 P CB 1.508 33.278 31.700 0.117 0.000 0.979 79 V N 1.966 121.991 119.914 0.185 0.000 2.380 79 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 79 V C 2.513 178.749 176.094 0.236 0.000 1.063 79 V CA 2.644 65.066 62.300 0.202 0.000 1.055 79 V CB -1.401 30.509 31.823 0.146 0.000 0.657 79 V HN 0.786 nan 8.190 nan 0.000 0.455 80 A N -0.625 122.309 122.820 0.189 0.000 2.121 80 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 80 A C 2.212 179.856 177.584 0.101 0.000 1.154 80 A CA 1.467 53.607 52.037 0.172 0.000 0.679 80 A CB -0.372 18.698 19.000 0.116 0.000 0.795 80 A HN 0.572 nan 8.150 nan 0.000 0.458 81 A N -2.432 120.422 122.820 0.057 0.000 2.178 81 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 81 A C 1.297 178.657 177.584 -0.373 0.000 1.157 81 A CA 0.298 52.232 52.037 -0.171 0.000 0.780 81 A CB -0.457 18.398 19.000 -0.242 0.000 0.828 81 A HN 0.688 nan 8.150 nan 0.000 0.476 82 W N 0.075 121.370 121.300 -0.008 0.000 2.991 82 W HA 0.383 5.043 4.660 -0.000 0.000 0.391 82 W C 0.263 176.726 176.519 -0.094 0.000 1.054 82 W CA -0.316 57.004 57.345 -0.042 0.000 1.856 82 W CB 0.635 30.074 29.460 -0.035 0.000 1.132 82 W HN -0.021 nan 8.180 nan 0.000 0.601 83 R N -0.152 120.369 120.500 0.036 0.000 2.584 83 R HA 0.488 4.828 4.340 -0.000 0.000 0.276 83 R C -0.754 175.373 176.300 -0.289 0.000 1.046 83 R CA -0.630 55.360 56.100 -0.184 0.000 0.906 83 R CB 2.159 32.275 30.300 -0.306 0.000 1.215 83 R HN -0.296 nan 8.270 nan 0.000 0.449 84 S N 1.578 117.062 115.700 -0.360 0.000 2.509 84 S HA 0.566 5.036 4.470 -0.000 0.000 0.297 84 S C -1.310 173.067 174.600 -0.372 0.000 1.118 84 S CA -0.521 57.549 58.200 -0.216 0.000 1.074 84 S CB 0.782 63.922 63.200 -0.099 0.000 1.038 84 S HN 0.349 nan 8.310 nan 0.000 0.498 85 Y N 1.565 121.875 120.300 0.017 0.000 2.350 85 Y HA 0.614 5.164 4.550 0.000 0.000 0.338 85 Y C -0.418 175.500 175.900 0.031 0.000 0.961 85 Y CA -0.987 57.129 58.100 0.028 0.000 1.100 85 Y CB 1.234 39.711 38.460 0.028 0.000 1.179 85 Y HN 0.474 nan 8.280 nan 0.000 0.454 86 L N 4.351 125.677 121.223 0.171 0.000 2.322 86 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 86 L C -1.133 175.811 176.870 0.123 0.000 1.014 86 L CA -0.422 54.489 54.840 0.120 0.000 0.815 86 L CB 1.375 43.486 42.059 0.087 0.000 1.247 86 L HN 0.705 nan 8.230 nan 0.000 0.421 87 N N 6.071 124.829 118.700 0.097 0.000 2.504 87 N HA 0.441 5.181 4.740 -0.000 0.000 0.280 87 N C -1.663 173.888 175.510 0.069 0.000 1.052 87 N CA -0.308 52.793 53.050 0.086 0.000 0.887 87 N CB 1.275 39.806 38.487 0.073 0.000 1.323 87 N HN 0.713 nan 8.380 nan 0.000 0.509 88 M N 1.711 121.354 119.600 0.071 0.000 2.436 88 M HA 0.388 4.868 4.480 -0.000 0.000 0.331 88 M C -0.486 175.856 176.300 0.070 0.000 1.135 88 M CA -0.515 54.822 55.300 0.062 0.000 0.987 88 M CB 2.202 34.836 32.600 0.055 0.000 1.687 88 M HN 0.174 nan 8.290 nan 0.000 0.445 89 E N 2.776 123.014 120.200 0.063 0.000 2.218 89 E HA 0.422 4.772 4.350 -0.000 0.000 0.263 89 E C -1.753 174.893 176.600 0.077 0.000 0.879 89 E CA -0.787 55.656 56.400 0.073 0.000 0.762 89 E CB 2.878 32.611 29.700 0.054 0.000 1.166 89 E HN 0.358 nan 8.360 nan 0.000 0.415 90 L N 2.956 124.249 121.223 0.117 0.000 2.294 90 L HA 0.348 4.688 4.340 -0.000 0.000 0.283 90 L C -0.739 176.217 176.870 0.144 0.000 1.015 90 L CA -0.085 54.827 54.840 0.120 0.000 0.831 90 L CB 1.568 43.695 42.059 0.114 0.000 1.217 90 L HN 0.309 nan 8.230 nan 0.000 0.420 91 T N 6.821 121.429 114.554 0.090 0.000 2.744 91 T HA 0.597 4.947 4.350 -0.000 0.000 0.291 91 T C -0.078 174.666 174.700 0.074 0.000 0.957 91 T CA 0.038 62.179 62.100 0.069 0.000 1.002 91 T CB 0.279 69.173 68.868 0.043 0.000 0.919 91 T HN 0.402 nan 8.240 nan 0.000 0.468 92 I N 5.558 126.172 120.570 0.075 0.000 2.447 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 92 I C -2.492 173.642 176.117 0.028 0.000 1.023 92 I CA -2.799 58.543 61.300 0.070 0.000 1.083 92 I CB 2.344 40.413 38.000 0.114 0.000 1.245 92 I HN 0.285 nan 8.210 nan 0.000 0.434 93 P HA 0.086 nan 4.420 nan 0.000 0.268 93 P C 1.220 178.446 177.300 -0.123 0.000 1.205 93 P CA -0.173 62.927 63.100 -0.001 0.000 0.771 93 P CB 0.538 32.327 31.700 0.148 0.000 0.858 94 I N -1.771 118.587 120.570 -0.354 0.000 2.953 94 I HA -0.197 3.973 4.170 -0.000 0.000 0.271 94 I C 0.553 176.377 176.117 -0.489 0.000 1.286 94 I CA 1.562 62.598 61.300 -0.440 0.000 1.449 94 I CB -0.797 36.900 38.000 -0.506 0.000 1.086 94 I HN 0.130 nan 8.210 nan 0.000 0.483 95 F N 2.253 122.212 119.950 0.014 0.000 2.743 95 F HA 0.408 4.935 4.527 -0.000 0.000 0.297 95 F C 1.872 177.681 175.800 0.016 0.000 1.131 95 F CA -0.193 57.815 58.000 0.013 0.000 1.426 95 F CB -0.613 38.393 39.000 0.010 0.000 1.116 95 F HN 0.009 nan 8.300 nan 0.000 0.583 96 A N 1.349 124.240 122.820 0.120 0.000 2.491 96 A HA 0.372 4.692 4.320 -0.000 0.000 0.261 96 A C 0.855 178.478 177.584 0.065 0.000 1.101 96 A CA 0.054 52.146 52.037 0.091 0.000 0.772 96 A CB -0.556 18.486 19.000 0.070 0.000 1.043 96 A HN 0.324 nan 8.150 nan 0.000 0.501 97 T N 0.974 115.565 114.554 0.063 0.000 2.771 97 T HA 0.175 4.525 4.350 -0.000 0.000 0.290 97 T C 1.077 175.798 174.700 0.036 0.000 1.005 97 T CA -0.138 61.990 62.100 0.047 0.000 0.944 97 T CB 0.285 69.179 68.868 0.043 0.000 1.147 97 T HN 0.480 nan 8.240 nan 0.000 0.534 98 N N 0.290 119.008 118.700 0.029 0.000 2.166 98 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 98 N C 2.209 177.729 175.510 0.016 0.000 1.019 98 N CA 1.256 54.319 53.050 0.022 0.000 0.856 98 N CB -0.838 37.660 38.487 0.019 0.000 0.993 98 N HN 0.587 nan 8.380 nan 0.000 0.426 99 S N 0.751 116.461 115.700 0.017 0.000 2.368 99 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 99 S C 1.209 175.817 174.600 0.014 0.000 1.030 99 S CA 1.022 59.230 58.200 0.013 0.000 0.999 99 S CB -0.242 62.967 63.200 0.014 0.000 0.844 99 S HN 0.346 nan 8.310 nan 0.000 0.459 100 D N 0.867 121.281 120.400 0.023 0.000 2.117 100 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 100 D C 2.019 178.331 176.300 0.019 0.000 0.987 100 D CA 0.868 54.884 54.000 0.026 0.000 0.829 100 D CB -0.499 40.327 40.800 0.043 0.000 0.961 100 D HN 0.360 nan 8.370 nan 0.000 0.460 101 C N 0.855 120.166 119.300 0.019 0.000 2.435 101 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 101 C C 2.531 177.512 174.990 -0.015 0.000 1.321 101 C CA 0.265 59.286 59.018 0.006 0.000 1.752 101 C CB -0.742 27.006 27.740 0.014 0.000 1.959 101 C HN 0.392 nan 8.230 nan 0.000 0.500 102 E N 0.372 120.566 120.200 -0.010 0.000 2.150 102 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 102 E C 2.025 178.614 176.600 -0.018 0.000 0.985 102 E CA 0.722 57.111 56.400 -0.019 0.000 0.814 102 E CB -0.166 29.527 29.700 -0.012 0.000 0.752 102 E HN 0.645 nan 8.360 nan 0.000 0.466 103 L N 0.721 121.938 121.223 -0.009 0.000 2.156 103 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 103 L C 2.061 178.924 176.870 -0.012 0.000 1.095 103 L CA 0.919 55.755 54.840 -0.008 0.000 0.770 103 L CB 0.033 42.092 42.059 -0.000 0.000 0.914 103 L HN 0.102 nan 8.230 nan 0.000 0.439 104 I N -1.262 119.300 120.570 -0.013 0.000 2.315 104 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 104 I C 2.270 178.367 176.117 -0.034 0.000 1.117 104 I CA 0.879 62.169 61.300 -0.017 0.000 1.404 104 I CB -0.190 37.803 38.000 -0.012 0.000 1.071 104 I HN 0.065 nan 8.210 nan 0.000 0.419 105 V N 0.816 120.702 119.914 -0.047 0.000 2.515 105 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 105 V C 2.337 178.404 176.094 -0.044 0.000 1.058 105 V CA 1.689 63.952 62.300 -0.061 0.000 1.064 105 V CB -0.618 31.162 31.823 -0.073 0.000 0.675 105 V HN 0.386 nan 8.190 nan 0.000 0.461 106 K N 0.264 120.644 120.400 -0.032 0.000 2.103 106 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 106 K C 2.307 178.895 176.600 -0.021 0.000 1.052 106 K CA 1.227 57.500 56.287 -0.025 0.000 0.945 106 K CB -0.333 32.156 32.500 -0.019 0.000 0.722 106 K HN 0.453 nan 8.250 nan 0.000 0.443 107 A N 1.320 124.129 122.820 -0.018 0.000 1.933 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 107 A C 2.086 179.661 177.584 -0.016 0.000 1.175 107 A CA 1.446 53.475 52.037 -0.014 0.000 0.628 107 A CB -0.419 18.575 19.000 -0.009 0.000 0.814 107 A HN 0.183 nan 8.150 nan 0.000 0.444 108 M N -1.235 118.351 119.600 -0.023 0.000 2.254 108 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 108 M C 2.345 178.632 176.300 -0.023 0.000 1.066 108 M CA 1.281 56.567 55.300 -0.024 0.000 1.123 108 M CB -0.340 32.239 32.600 -0.035 0.000 1.388 108 M HN 0.485 nan 8.290 nan 0.000 0.425 109 Q N -0.083 119.701 119.800 -0.027 0.000 2.119 109 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 109 Q C 2.239 178.229 176.000 -0.017 0.000 0.972 109 Q CA 1.386 57.175 55.803 -0.024 0.000 0.847 109 Q CB -0.289 28.433 28.738 -0.027 0.000 0.903 109 Q HN 0.656 nan 8.270 nan 0.000 0.433 110 G N 1.115 109.906 108.800 -0.015 0.000 2.402 110 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 110 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 110 G C 1.405 176.298 174.900 -0.011 0.000 1.162 110 G CA 0.518 45.611 45.100 -0.013 0.000 0.777 110 G HN 0.271 nan 8.290 nan 0.000 0.539 111 L N 0.112 121.329 121.223 -0.010 0.000 2.081 111 L HA 0.025 4.365 4.340 -0.000 0.000 0.212 111 L C 2.180 179.046 176.870 -0.007 0.000 1.080 111 L CA 1.606 56.441 54.840 -0.008 0.000 0.754 111 L CB -0.114 41.942 42.059 -0.006 0.000 0.893 111 L HN 0.199 nan 8.230 nan 0.000 0.433 112 L N -0.972 120.247 121.223 -0.006 0.000 2.640 112 L HA 0.134 4.474 4.340 -0.000 0.000 0.230 112 L C 0.962 177.829 176.870 -0.004 0.000 1.123 112 L CA -0.244 54.595 54.840 -0.003 0.000 0.900 112 L CB -0.313 41.746 42.059 -0.001 0.000 1.146 112 L HN 0.092 nan 8.230 nan 0.000 0.484 113 K N 1.261 121.657 120.400 -0.007 0.000 2.414 113 K HA -0.032 4.288 4.320 -0.000 0.000 0.272 113 K C -0.351 176.246 176.600 -0.005 0.000 0.993 113 K CA -0.256 56.027 56.287 -0.007 0.000 0.964 113 K CB 0.582 33.076 32.500 -0.009 0.000 0.925 113 K HN -0.136 nan 8.250 nan 0.000 0.487 114 D N 1.430 121.828 120.400 -0.003 0.000 2.487 114 D HA 0.109 4.749 4.640 -0.000 0.000 0.243 114 D C 0.944 177.242 176.300 -0.004 0.000 1.154 114 D CA 2.009 56.008 54.000 -0.002 0.000 0.876 114 D CB 0.435 41.234 40.800 -0.001 0.000 1.161 114 D HN 0.723 nan 8.370 nan 0.000 0.478 115 G N 2.788 111.586 108.800 -0.003 0.000 2.234 115 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 115 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 115 G C 0.517 175.409 174.900 -0.012 0.000 0.997 115 G CA -0.289 44.807 45.100 -0.006 0.000 0.623 115 G HN 0.552 nan 8.290 nan 0.000 0.514 116 N N 1.507 120.200 118.700 -0.013 0.000 2.467 116 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 116 N C -1.020 174.475 175.510 -0.024 0.000 1.234 116 N CA -1.250 51.789 53.050 -0.018 0.000 0.952 116 N CB 0.806 39.284 38.487 -0.015 0.000 1.158 116 N HN 0.021 nan 8.380 nan 0.000 0.463 117 P HA -0.156 nan 4.420 nan 0.000 0.214 117 P C 1.389 178.668 177.300 -0.034 0.000 1.169 117 P CA 1.227 64.297 63.100 -0.050 0.000 0.908 117 P CB 0.216 31.880 31.700 -0.060 0.000 0.791 118 I N -0.220 120.337 120.570 -0.021 0.000 2.099 118 I HA -0.166 4.004 4.170 -0.000 0.000 0.239 118 I C -0.452 175.665 176.117 0.000 0.000 1.066 118 I CA 2.366 63.661 61.300 -0.008 0.000 1.324 118 I CB -3.067 34.931 38.000 -0.004 0.000 1.037 118 I HN 0.098 nan 8.210 nan 0.000 0.401 119 P HA -0.060 nan 4.420 nan 0.000 0.220 119 P C 1.750 179.056 177.300 0.010 0.000 1.148 119 P CA 1.292 64.396 63.100 0.007 0.000 0.803 119 P CB -0.007 31.696 31.700 0.005 0.000 0.782 120 S N 0.356 116.059 115.700 0.004 0.000 2.387 120 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 120 S C 2.234 176.850 174.600 0.027 0.000 1.026 120 S CA 1.186 59.392 58.200 0.011 0.000 0.972 120 S CB -0.846 62.353 63.200 -0.001 0.000 0.814 120 S HN 0.190 nan 8.310 nan 0.000 0.477 121 A N 1.826 124.658 122.820 0.021 0.000 1.855 121 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 121 A C 2.077 179.688 177.584 0.044 0.000 1.191 121 A CA 1.153 53.217 52.037 0.045 0.000 0.613 121 A CB -0.793 18.224 19.000 0.029 0.000 0.829 121 A HN 0.438 nan 8.150 nan 0.000 0.442 122 I N -0.004 120.584 120.570 0.030 0.000 2.127 122 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 122 I C 2.924 179.056 176.117 0.025 0.000 1.075 122 I CA 1.324 62.640 61.300 0.026 0.000 1.334 122 I CB -0.346 37.667 38.000 0.022 0.000 1.040 122 I HN 0.352 nan 8.210 nan 0.000 0.405 123 A N 0.338 123.173 122.820 0.025 0.000 2.070 123 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 123 A C 2.171 179.770 177.584 0.024 0.000 1.159 123 A CA 1.667 53.717 52.037 0.022 0.000 0.656 123 A CB -0.563 18.450 19.000 0.021 0.000 0.800 123 A HN 0.460 nan 8.150 nan 0.000 0.453 124 A N -1.332 121.509 122.820 0.034 0.000 2.423 124 A HA 0.344 4.664 4.320 -0.000 0.000 0.246 124 A C 0.679 178.283 177.584 0.032 0.000 1.278 124 A CA 0.161 52.221 52.037 0.038 0.000 0.903 124 A CB -0.338 18.700 19.000 0.062 0.000 0.997 124 A HN 0.391 nan 8.150 nan 0.000 0.510 125 N N -0.056 118.659 118.700 0.026 0.000 2.735 125 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 125 N C -0.294 175.232 175.510 0.028 0.000 1.083 125 N CA 1.253 54.313 53.050 0.017 0.000 0.703 125 N CB -1.278 37.211 38.487 0.002 0.000 1.005 125 N HN 0.488 nan 8.380 nan 0.000 0.550 126 S N -1.804 113.928 115.700 0.055 0.000 2.751 126 S HA 0.887 5.357 4.470 -0.000 0.000 0.310 126 S C 0.936 175.593 174.600 0.095 0.000 1.128 126 S CA -0.164 58.089 58.200 0.087 0.000 0.931 126 S CB 2.280 65.582 63.200 0.171 0.000 1.177 126 S HN 0.384 nan 8.310 nan 0.000 0.530 127 G N -0.071 108.809 108.800 0.134 0.000 2.990 127 G HA2 0.634 4.594 3.960 -0.000 0.000 0.208 127 G HA3 0.634 4.594 3.960 -0.000 0.000 0.208 127 G C -1.032 173.960 174.900 0.153 0.000 1.334 127 G CA -0.540 44.627 45.100 0.112 0.000 1.024 127 G HN 0.497 nan 8.290 nan 0.000 0.574 128 I N 0.804 121.435 120.570 0.101 0.000 2.392 128 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 128 I C -0.478 175.698 176.117 0.098 0.000 0.985 128 I CA -0.623 60.686 61.300 0.015 0.000 1.221 128 I CB 0.601 38.588 38.000 -0.022 0.000 1.366 128 I HN 0.668 nan 8.210 nan 0.000 0.467 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758