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 1mst_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVDLPVA 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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 S N 0.026 115.756 115.700 0.050 0.000 2.308 2 S HA 0.131 4.601 4.470 -0.000 0.000 0.238 2 S C -0.410 174.244 174.600 0.091 0.000 0.648 2 S CA 0.169 58.405 58.200 0.059 0.000 0.814 2 S CB -0.954 62.271 63.200 0.041 0.000 1.310 2 S HN 0.910 nan 8.310 nan 0.000 0.428 3 N N 2.366 121.138 118.700 0.120 0.000 2.412 3 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 3 N C 0.287 175.991 175.510 0.324 0.000 1.101 3 N CA 0.043 53.194 53.050 0.168 0.000 0.881 3 N CB 0.007 38.579 38.487 0.142 0.000 0.969 3 N HN 0.549 nan 8.380 nan 0.000 0.459 4 F N 3.981 123.967 119.950 0.060 0.000 2.678 4 F HA 0.106 4.633 4.527 -0.000 0.000 0.358 4 F C 0.675 176.527 175.800 0.088 0.000 1.256 4 F CA -0.693 57.321 58.000 0.023 0.000 1.278 4 F CB -1.260 37.568 39.000 -0.286 0.000 1.681 4 F HN -0.104 nan 8.300 nan 0.000 0.661 5 T N 0.202 115.018 114.554 0.436 0.000 2.907 5 T HA 0.339 4.689 4.350 -0.000 0.000 0.290 5 T C -0.405 174.609 174.700 0.525 0.000 1.066 5 T CA -0.999 61.267 62.100 0.277 0.000 1.012 5 T CB 1.860 70.840 68.868 0.186 0.000 1.184 5 T HN 0.393 nan 8.240 nan 0.000 0.522 6 Q N 0.577 120.562 119.800 0.308 0.000 2.392 6 Q HA 0.480 4.820 4.340 -0.000 0.000 0.262 6 Q C -1.200 175.002 176.000 0.336 0.000 1.003 6 Q CA -0.423 55.552 55.803 0.288 0.000 0.888 6 Q CB 0.176 28.979 28.738 0.109 0.000 1.260 6 Q HN 0.676 nan 8.270 nan 0.000 0.435 7 F N -0.482 119.479 119.950 0.018 0.000 2.686 7 F HA 0.520 5.047 4.527 -0.000 0.000 0.311 7 F C -1.801 173.949 175.800 -0.083 0.000 1.128 7 F CA -1.336 56.632 58.000 -0.053 0.000 0.946 7 F CB 0.682 39.616 39.000 -0.110 0.000 1.336 7 F HN 0.148 nan 8.300 nan 0.000 0.457 8 V N 3.544 123.484 119.914 0.044 0.000 2.427 8 V HA 0.113 4.233 4.120 -0.000 0.000 0.268 8 V C 0.642 176.685 176.094 -0.085 0.000 1.046 8 V CA -0.107 62.140 62.300 -0.089 0.000 0.970 8 V CB 0.712 32.518 31.823 -0.027 0.000 1.001 8 V HN 0.898 nan 8.190 nan 0.000 0.476 9 L N 6.626 127.670 121.223 -0.298 0.000 2.102 9 L HA 0.239 4.579 4.340 -0.000 0.000 0.202 9 L C 0.773 177.559 176.870 -0.141 0.000 1.076 9 L CA 1.735 56.441 54.840 -0.223 0.000 0.761 9 L CB 0.465 42.296 42.059 -0.380 0.000 0.921 9 L HN 0.433 nan 8.230 nan 0.000 0.444 10 V N 1.207 120.989 119.914 -0.219 0.000 2.350 10 V HA 0.273 4.393 4.120 -0.000 0.000 0.285 10 V C -1.093 174.933 176.094 -0.113 0.000 1.014 10 V CA -0.791 61.415 62.300 -0.157 0.000 0.831 10 V CB 1.066 32.753 31.823 -0.227 0.000 1.000 10 V HN 0.175 nan 8.190 nan 0.000 0.433 11 D N 4.025 124.388 120.400 -0.061 0.000 2.441 11 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 11 D C 0.622 176.902 176.300 -0.032 0.000 1.156 11 D CA -0.022 53.952 54.000 -0.043 0.000 0.896 11 D CB 0.550 41.336 40.800 -0.024 0.000 1.028 11 D HN 0.357 nan 8.370 nan 0.000 0.509 12 N N 2.799 121.477 118.700 -0.036 0.000 2.295 12 N HA 0.193 4.933 4.740 -0.000 0.000 0.221 12 N C 0.677 176.177 175.510 -0.017 0.000 1.129 12 N CA 0.338 53.374 53.050 -0.022 0.000 0.836 12 N CB 0.725 39.199 38.487 -0.022 0.000 1.040 12 N HN 0.685 nan 8.380 nan 0.000 0.494 13 G N -0.132 108.658 108.800 -0.017 0.000 2.204 13 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 13 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 13 G C 0.944 175.836 174.900 -0.013 0.000 1.062 13 G CA 0.361 45.453 45.100 -0.013 0.000 0.798 13 G HN 0.645 nan 8.290 nan 0.000 0.496 14 G N -1.710 107.080 108.800 -0.018 0.000 2.454 14 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.225 14 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.225 14 G C 0.723 175.612 174.900 -0.018 0.000 1.138 14 G CA 1.270 46.360 45.100 -0.017 0.000 0.667 14 G HN 2.023 nan 8.290 nan 0.000 0.512 15 T N 0.568 115.113 114.554 -0.016 0.000 2.770 15 T HA 0.599 4.949 4.350 -0.000 0.000 0.297 15 T C 0.967 175.657 174.700 -0.016 0.000 0.997 15 T CA 1.410 63.502 62.100 -0.014 0.000 0.949 15 T CB 0.262 69.125 68.868 -0.009 0.000 0.941 15 T HN 2.185 nan 8.240 nan 0.000 0.457 16 G N 4.209 112.996 108.800 -0.021 0.000 2.131 16 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.201 16 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.201 16 G C -0.315 174.559 174.900 -0.043 0.000 1.000 16 G CA -0.461 44.625 45.100 -0.022 0.000 0.680 16 G HN 0.679 nan 8.290 nan 0.000 0.514 17 D N -0.311 120.056 120.400 -0.055 0.000 2.362 17 D HA 0.457 5.097 4.640 -0.000 0.000 0.242 17 D C 0.528 176.750 176.300 -0.131 0.000 1.132 17 D CA 0.071 54.019 54.000 -0.087 0.000 0.907 17 D CB 1.775 42.532 40.800 -0.073 0.000 1.195 17 D HN 0.125 nan 8.370 nan 0.000 0.429 18 V N 2.240 122.026 119.914 -0.213 0.000 2.334 18 V HA 0.245 4.365 4.120 -0.000 0.000 0.281 18 V C 0.411 176.319 176.094 -0.310 0.000 1.016 18 V CA -0.449 61.657 62.300 -0.322 0.000 0.832 18 V CB 1.482 32.909 31.823 -0.660 0.000 0.999 18 V HN 0.461 nan 8.190 nan 0.000 0.439 19 T N 4.521 118.935 114.554 -0.233 0.000 2.875 19 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 19 T C -0.478 174.073 174.700 -0.250 0.000 0.995 19 T CA -0.225 61.739 62.100 -0.227 0.000 1.060 19 T CB 1.840 70.631 68.868 -0.128 0.000 0.967 19 T HN 0.346 nan 8.240 nan 0.000 0.476 20 V N 2.409 122.106 119.914 -0.361 0.000 2.540 20 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 20 V C -0.441 175.611 176.094 -0.069 0.000 1.035 20 V CA -0.537 61.600 62.300 -0.272 0.000 0.873 20 V CB 1.531 33.048 31.823 -0.510 0.000 0.992 20 V HN 1.080 nan 8.190 nan 0.000 0.428 21 A N 7.997 130.879 122.820 0.104 0.000 2.374 21 A HA 0.972 5.292 4.320 -0.000 0.000 0.317 21 A C -2.855 174.799 177.584 0.118 0.000 1.094 21 A CA -1.989 50.143 52.037 0.158 0.000 0.765 21 A CB 1.822 20.837 19.000 0.026 0.000 1.268 21 A HN 0.586 nan 8.150 nan 0.000 0.438 22 P HA 0.019 nan 4.420 nan 0.000 0.262 22 P C 0.423 177.560 177.300 -0.272 0.000 1.182 22 P CA 0.675 63.417 63.100 -0.596 0.000 0.761 22 P CB 0.886 31.765 31.700 -1.368 0.000 0.795 23 S N 0.482 116.114 115.700 -0.113 0.000 2.744 23 S HA 0.200 4.670 4.470 -0.000 0.000 0.265 23 S C 0.313 174.942 174.600 0.049 0.000 1.065 23 S CA -0.262 57.930 58.200 -0.014 0.000 1.191 23 S CB 0.079 63.306 63.200 0.044 0.000 1.150 23 S HN 0.490 nan 8.310 nan 0.000 0.646 24 N N -0.397 118.379 118.700 0.127 0.000 2.815 24 N HA 0.424 5.164 4.740 -0.000 0.000 0.253 24 N C -2.069 173.639 175.510 0.330 0.000 1.202 24 N CA -0.544 52.612 53.050 0.175 0.000 0.925 24 N CB 1.358 39.918 38.487 0.121 0.000 1.622 24 N HN 0.054 nan 8.380 nan 0.000 0.497 25 F N 1.229 121.221 119.950 0.070 0.000 2.859 25 F HA 0.551 5.078 4.527 0.000 0.000 0.324 25 F C 0.128 175.922 175.800 -0.010 0.000 1.158 25 F CA -0.315 57.699 58.000 0.024 0.000 1.147 25 F CB 0.126 39.186 39.000 0.101 0.000 1.137 25 F HN 0.570 nan 8.300 nan 0.000 0.516 26 A N 1.196 124.016 122.820 -0.001 0.000 2.524 26 A HA 0.221 4.541 4.320 -0.000 0.000 0.250 26 A C 1.038 178.519 177.584 -0.172 0.000 1.078 26 A CA 0.677 52.671 52.037 -0.073 0.000 0.761 26 A CB -0.278 18.712 19.000 -0.017 0.000 1.012 26 A HN 0.544 nan 8.150 nan 0.000 0.500 27 N N 0.995 119.570 118.700 -0.209 0.000 2.782 27 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 27 N C 0.952 176.259 175.510 -0.338 0.000 1.101 27 N CA 1.910 54.829 53.050 -0.218 0.000 0.764 27 N CB -1.342 37.065 38.487 -0.133 0.000 1.122 27 N HN 2.084 nan 8.380 nan 0.000 0.561 28 G N -1.455 106.960 108.800 -0.641 0.000 2.189 28 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 28 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 28 G C 0.090 174.641 174.900 -0.582 0.000 0.975 28 G CA 0.506 45.092 45.100 -0.856 0.000 0.644 28 G HN 0.455 nan 8.290 nan 0.000 0.537 29 V N 1.570 121.254 119.914 -0.382 0.000 2.353 29 V HA 0.646 4.766 4.120 -0.000 0.000 0.264 29 V C 0.967 177.008 176.094 -0.087 0.000 1.049 29 V CA -0.282 61.925 62.300 -0.154 0.000 0.896 29 V CB 0.807 32.588 31.823 -0.071 0.000 1.025 29 V HN 0.960 nan 8.190 nan 0.000 0.475 30 A N 4.832 127.602 122.820 -0.084 0.000 2.450 30 A HA 0.502 4.822 4.320 -0.000 0.000 0.255 30 A C 0.178 177.683 177.584 -0.131 0.000 1.096 30 A CA -0.140 51.698 52.037 -0.332 0.000 0.778 30 A CB 0.291 18.710 19.000 -0.968 0.000 1.031 30 A HN 0.851 nan 8.150 nan 0.000 0.494 31 E N 2.638 122.829 120.200 -0.015 0.000 2.248 31 E HA 0.458 4.808 4.350 -0.000 0.000 0.267 31 E C -1.535 175.183 176.600 0.197 0.000 0.877 31 E CA -0.559 55.957 56.400 0.193 0.000 0.759 31 E CB 1.177 30.986 29.700 0.181 0.000 1.182 31 E HN 0.757 nan 8.360 nan 0.000 0.418 32 W N 4.625 126.092 121.300 0.279 0.000 2.844 32 W HA 0.628 5.288 4.660 -0.000 0.000 0.340 32 W C -0.410 176.172 176.519 0.104 0.000 1.093 32 W CA -0.796 56.669 57.345 0.200 0.000 1.212 32 W CB 1.940 31.529 29.460 0.214 0.000 1.422 32 W HN 0.433 nan 8.180 nan 0.000 0.515 33 I N 1.747 122.481 120.570 0.273 0.000 2.827 33 I HA 0.157 4.327 4.170 -0.000 0.000 0.298 33 I C 0.248 176.425 176.117 0.100 0.000 1.235 33 I CA -0.303 61.098 61.300 0.167 0.000 1.021 33 I CB 2.474 40.552 38.000 0.131 0.000 1.259 33 I HN 0.388 nan 8.210 nan 0.000 0.427 34 S N 3.125 118.882 115.700 0.095 0.000 2.655 34 S HA 0.281 4.751 4.470 -0.000 0.000 0.265 34 S C 0.143 174.775 174.600 0.053 0.000 1.240 34 S CA -0.490 57.743 58.200 0.056 0.000 0.986 34 S CB 1.524 64.787 63.200 0.105 0.000 0.985 34 S HN 0.551 nan 8.310 nan 0.000 0.562 35 S N 2.173 117.891 115.700 0.031 0.000 3.919 35 S HA 0.345 4.815 4.470 -0.000 0.000 0.245 35 S C -0.541 174.077 174.600 0.031 0.000 1.344 35 S CA -0.581 57.633 58.200 0.023 0.000 0.896 35 S CB -1.838 61.366 63.200 0.007 0.000 1.557 35 S HN 0.635 nan 8.310 nan 0.000 0.468 36 N N 0.260 118.981 118.700 0.035 0.000 3.039 36 N HA 0.247 4.987 4.740 -0.000 0.000 0.257 36 N C -0.999 174.521 175.510 0.016 0.000 1.497 36 N CA -0.667 52.399 53.050 0.026 0.000 0.861 36 N CB 1.542 40.053 38.487 0.039 0.000 1.479 36 N HN 0.473 nan 8.380 nan 0.000 0.547 37 S N -0.208 115.493 115.700 0.000 0.000 2.584 37 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 37 S C 1.069 175.670 174.600 0.002 0.000 1.346 37 S CA -0.324 57.873 58.200 -0.005 0.000 1.018 37 S CB 1.152 64.338 63.200 -0.023 0.000 0.899 37 S HN 0.474 nan 8.310 nan 0.000 0.542 38 R N 0.800 121.306 120.500 0.008 0.000 2.237 38 R HA -0.058 4.282 4.340 -0.000 0.000 0.219 38 R C 2.164 178.469 176.300 0.009 0.000 1.080 38 R CA 1.211 57.323 56.100 0.019 0.000 0.995 38 R CB -0.493 29.825 30.300 0.030 0.000 0.875 38 R HN 0.902 nan 8.270 nan 0.000 0.462 39 S N -0.342 115.352 115.700 -0.009 0.000 2.527 39 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 39 S C 1.373 175.947 174.600 -0.043 0.000 0.985 39 S CA 0.316 58.505 58.200 -0.019 0.000 0.921 39 S CB 0.313 63.491 63.200 -0.038 0.000 0.772 39 S HN 0.319 nan 8.310 nan 0.000 0.529 40 Q N 0.301 120.073 119.800 -0.047 0.000 2.149 40 Q HA 0.501 4.841 4.340 -0.000 0.000 0.221 40 Q C 0.141 176.105 176.000 -0.060 0.000 0.807 40 Q CA -0.139 55.624 55.803 -0.065 0.000 1.000 40 Q CB 1.193 29.891 28.738 -0.065 0.000 1.157 40 Q HN 0.605 nan 8.270 nan 0.000 0.487 41 A N 0.320 123.124 122.820 -0.027 0.000 2.286 41 A HA 0.482 4.802 4.320 -0.000 0.000 0.286 41 A C -1.063 176.519 177.584 -0.004 0.000 1.097 41 A CA -0.251 51.806 52.037 0.032 0.000 0.821 41 A CB 0.285 19.323 19.000 0.063 0.000 1.076 41 A HN 0.193 nan 8.150 nan 0.000 0.490 42 Y N 0.613 120.908 120.300 -0.008 0.000 2.316 42 Y HA 0.466 5.016 4.550 -0.000 0.000 0.331 42 Y C 0.633 176.543 175.900 0.016 0.000 1.083 42 Y CA 0.547 58.639 58.100 -0.014 0.000 1.206 42 Y CB 1.199 39.636 38.460 -0.038 0.000 1.195 42 Y HN 0.669 nan 8.280 nan 0.000 0.497 43 K N 2.410 122.909 120.400 0.165 0.000 2.427 43 K HA 0.781 5.101 4.320 -0.000 0.000 0.252 43 K C -2.124 174.598 176.600 0.204 0.000 0.931 43 K CA -0.653 55.740 56.287 0.178 0.000 0.793 43 K CB 1.579 34.163 32.500 0.140 0.000 1.211 43 K HN 0.491 nan 8.250 nan 0.000 0.426 44 V N 2.500 122.590 119.914 0.293 0.000 2.709 44 V HA 0.508 4.628 4.120 -0.000 0.000 0.308 44 V C -0.574 175.813 176.094 0.488 0.000 1.062 44 V CA -0.693 61.807 62.300 0.334 0.000 0.901 44 V CB 1.853 33.852 31.823 0.294 0.000 1.003 44 V HN 1.017 nan 8.190 nan 0.000 0.425 45 T N 0.263 115.048 114.554 0.385 0.000 2.906 45 T HA 0.763 5.112 4.350 -0.000 0.000 0.295 45 T C -0.932 173.975 174.700 0.345 0.000 1.061 45 T CA -0.763 61.563 62.100 0.376 0.000 1.000 45 T CB 1.790 70.796 68.868 0.230 0.000 1.103 45 T HN 0.949 nan 8.240 nan 0.000 0.486 46 C N 2.440 121.938 119.300 0.330 0.000 2.985 46 C HA 0.911 5.371 4.460 -0.000 0.000 0.332 46 C C -1.032 174.060 174.990 0.170 0.000 1.164 46 C CA 0.237 59.420 59.018 0.274 0.000 1.347 46 C CB 0.627 28.591 27.740 0.373 0.000 1.764 46 C HN 1.552 nan 8.230 nan 0.000 0.489 47 S N 3.703 119.483 115.700 0.133 0.000 2.547 47 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 47 S C -1.439 173.145 174.600 -0.026 0.000 1.150 47 S CA -0.592 57.629 58.200 0.035 0.000 0.850 47 S CB 1.170 64.362 63.200 -0.014 0.000 1.118 47 S HN 1.414 nan 8.310 nan 0.000 0.461 48 V N 0.928 120.754 119.914 -0.146 0.000 2.823 48 V HA 0.945 5.065 4.120 -0.000 0.000 0.312 48 V C -0.302 175.651 176.094 -0.234 0.000 1.072 48 V CA -0.963 61.127 62.300 -0.349 0.000 0.937 48 V CB 1.526 32.995 31.823 -0.590 0.000 1.013 48 V HN 1.306 nan 8.190 nan 0.000 0.430 49 R N 1.679 122.042 120.500 -0.228 0.000 2.692 49 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 49 R C -1.294 174.921 176.300 -0.142 0.000 1.030 49 R CA -0.899 55.109 56.100 -0.153 0.000 0.882 49 R CB 1.912 32.148 30.300 -0.106 0.000 1.250 49 R HN 0.638 nan 8.270 nan 0.000 0.465 50 Q N 1.452 121.186 119.800 -0.111 0.000 2.344 50 Q HA 0.136 4.476 4.340 -0.000 0.000 0.253 50 Q C 0.283 176.238 176.000 -0.073 0.000 1.050 50 Q CA 0.139 55.885 55.803 -0.095 0.000 0.912 50 Q CB 1.152 29.840 28.738 -0.085 0.000 1.258 50 Q HN 0.812 nan 8.270 nan 0.000 0.443 51 S N 1.791 117.451 115.700 -0.065 0.000 2.387 51 S HA -0.017 4.453 4.470 -0.000 0.000 0.226 51 S C 0.810 175.388 174.600 -0.036 0.000 1.026 51 S CA 0.643 58.816 58.200 -0.045 0.000 0.972 51 S CB 0.012 63.192 63.200 -0.033 0.000 0.814 51 S HN 0.631 nan 8.310 nan 0.000 0.477 52 S N -0.477 115.200 115.700 -0.039 0.000 2.840 52 S HA 0.821 5.291 4.470 -0.000 0.000 0.307 52 S C 0.810 175.385 174.600 -0.042 0.000 1.180 52 S CA -0.380 57.802 58.200 -0.031 0.000 0.846 52 S CB 0.876 64.065 63.200 -0.018 0.000 1.233 52 S HN 0.441 nan 8.310 nan 0.000 0.548 53 A N -0.284 122.517 122.820 -0.033 0.000 2.066 53 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 53 A C 1.927 179.470 177.584 -0.067 0.000 1.157 53 A CA 1.560 53.573 52.037 -0.041 0.000 0.670 53 A CB -0.803 18.185 19.000 -0.020 0.000 0.804 53 A HN 0.713 nan 8.150 nan 0.000 0.453 54 Q N -0.746 119.019 119.800 -0.059 0.000 2.281 54 Q HA 0.201 4.541 4.340 -0.000 0.000 0.215 54 Q C -0.644 175.287 176.000 -0.116 0.000 0.867 54 Q CA 0.094 55.841 55.803 -0.094 0.000 0.940 54 Q CB 0.521 29.264 28.738 0.007 0.000 1.111 54 Q HN 0.559 nan 8.270 nan 0.000 0.513 55 N N -0.184 118.469 118.700 -0.078 0.000 2.321 55 N HA 0.429 5.169 4.740 -0.000 0.000 0.290 55 N C -1.169 174.299 175.510 -0.070 0.000 1.212 55 N CA -0.525 52.488 53.050 -0.062 0.000 0.767 55 N CB 1.679 40.154 38.487 -0.021 0.000 1.494 55 N HN -0.043 nan 8.380 nan 0.000 0.479 56 R N 0.624 121.087 120.500 -0.062 0.000 2.711 56 R HA 0.475 4.815 4.340 -0.000 0.000 0.284 56 R C -0.526 175.733 176.300 -0.067 0.000 0.968 56 R CA -0.700 55.343 56.100 -0.094 0.000 0.924 56 R CB 2.302 32.530 30.300 -0.119 0.000 1.162 56 R HN 0.344 nan 8.270 nan 0.000 0.465 57 K N 2.348 122.678 120.400 -0.116 0.000 2.471 57 K HA 0.291 4.611 4.320 -0.000 0.000 0.252 57 K C -1.591 174.946 176.600 -0.106 0.000 0.938 57 K CA -0.567 55.692 56.287 -0.047 0.000 0.796 57 K CB 1.365 33.851 32.500 -0.024 0.000 1.161 57 K HN 0.467 nan 8.250 nan 0.000 0.425 58 Y N 1.169 121.472 120.300 0.006 0.000 2.326 58 Y HA 0.208 4.758 4.550 -0.000 0.000 0.337 58 Y C 0.311 176.224 175.900 0.021 0.000 1.023 58 Y CA -0.104 58.005 58.100 0.014 0.000 1.143 58 Y CB 2.003 40.472 38.460 0.016 0.000 1.183 58 Y HN 0.343 nan 8.280 nan 0.000 0.485 59 T N 6.047 120.693 114.554 0.153 0.000 2.772 59 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 59 T C -0.401 174.383 174.700 0.141 0.000 0.994 59 T CA -0.461 61.708 62.100 0.116 0.000 0.951 59 T CB 0.050 68.960 68.868 0.069 0.000 0.933 59 T HN 0.365 nan 8.240 nan 0.000 0.447 60 I N 3.574 124.222 120.570 0.131 0.000 2.436 60 I HA 0.472 4.642 4.170 -0.000 0.000 0.289 60 I C -0.078 176.112 176.117 0.123 0.000 1.010 60 I CA -0.865 60.516 61.300 0.134 0.000 1.098 60 I CB 1.801 39.863 38.000 0.104 0.000 1.266 60 I HN 0.286 nan 8.210 nan 0.000 0.434 61 K N 5.386 125.873 120.400 0.145 0.000 2.371 61 K HA 0.812 5.132 4.320 -0.000 0.000 0.251 61 K C -1.444 175.248 176.600 0.154 0.000 0.934 61 K CA -0.839 55.535 56.287 0.144 0.000 0.798 61 K CB 3.255 35.845 32.500 0.149 0.000 1.204 61 K HN 0.247 nan 8.250 nan 0.000 0.427 62 V N 2.022 122.018 119.914 0.136 0.000 2.686 62 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 62 V C -0.895 175.245 176.094 0.075 0.000 1.065 62 V CA -0.902 61.469 62.300 0.119 0.000 0.894 62 V CB 2.019 33.904 31.823 0.102 0.000 1.004 62 V HN 0.749 nan 8.190 nan 0.000 0.424 63 E N 2.675 122.894 120.200 0.031 0.000 2.187 63 E HA 0.697 5.047 4.350 -0.000 0.000 0.268 63 E C -1.531 174.977 176.600 -0.154 0.000 0.896 63 E CA -0.648 55.673 56.400 -0.132 0.000 0.766 63 E CB 2.778 32.394 29.700 -0.139 0.000 1.142 63 E HN 0.425 nan 8.360 nan 0.000 0.408 64 V N 4.605 124.369 119.914 -0.250 0.000 2.487 64 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 64 V C -2.196 173.674 176.094 -0.374 0.000 1.028 64 V CA -1.946 60.158 62.300 -0.326 0.000 0.860 64 V CB 1.701 33.436 31.823 -0.146 0.000 0.991 64 V HN 0.596 nan 8.190 nan 0.000 0.427 65 P HA 0.171 nan 4.420 nan 0.000 0.275 65 P C -0.851 176.366 177.300 -0.138 0.000 1.227 65 P CA -0.529 62.406 63.100 -0.276 0.000 0.781 65 P CB 1.118 32.632 31.700 -0.311 0.000 0.906 66 K N 2.487 122.904 120.400 0.028 0.000 2.349 66 K HA 0.176 4.496 4.320 -0.000 0.000 0.288 66 K C 0.433 177.142 176.600 0.182 0.000 1.058 66 K CA -0.405 55.920 56.287 0.064 0.000 0.953 66 K CB 0.451 32.954 32.500 0.006 0.000 0.997 66 K HN 0.138 nan 8.250 nan 0.000 0.477 67 V N 3.591 123.568 119.914 0.105 0.000 2.795 67 V HA 0.046 4.166 4.120 -0.000 0.000 0.243 67 V C 0.738 176.929 176.094 0.161 0.000 1.069 67 V CA 0.787 63.164 62.300 0.127 0.000 1.089 67 V CB -0.083 31.791 31.823 0.084 0.000 0.756 67 V HN 0.914 nan 8.190 nan 0.000 0.471 68 A N 1.157 124.045 122.820 0.115 0.000 2.545 68 A HA 0.334 4.654 4.320 -0.000 0.000 0.253 68 A C 1.350 179.044 177.584 0.185 0.000 1.074 68 A CA 0.911 53.008 52.037 0.100 0.000 0.760 68 A CB -0.698 18.323 19.000 0.035 0.000 1.005 68 A HN 1.458 nan 8.150 nan 0.000 0.506 69 T N -0.783 113.876 114.554 0.175 0.000 6.157 69 T HA -0.298 4.052 4.350 -0.000 0.000 0.281 69 T C 0.278 175.154 174.700 0.292 0.000 2.039 69 T CA 1.535 63.766 62.100 0.219 0.000 3.312 69 T CB -2.424 66.576 68.868 0.219 0.000 1.589 69 T HN 1.559 nan 8.240 nan 0.000 1.129 70 Q N 1.049 121.005 119.800 0.260 0.000 2.361 70 Q HA 0.317 4.657 4.340 -0.000 0.000 0.276 70 Q C -0.669 175.273 176.000 -0.096 0.000 1.022 70 Q CA 0.540 56.344 55.803 0.003 0.000 0.898 70 Q CB 0.574 29.344 28.738 0.053 0.000 1.246 70 Q HN 0.525 nan 8.270 nan 0.000 0.410 71 T N 4.244 118.657 114.554 -0.236 0.000 2.794 71 T HA 0.215 4.565 4.350 -0.000 0.000 0.304 71 T C -0.314 174.303 174.700 -0.139 0.000 0.973 71 T CA -0.541 61.468 62.100 -0.152 0.000 0.972 71 T CB 0.440 69.204 68.868 -0.173 0.000 0.952 71 T HN 0.457 nan 8.240 nan 0.000 0.509 72 V N 3.547 123.412 119.914 -0.080 0.000 2.539 72 V HA 0.216 4.336 4.120 -0.000 0.000 0.300 72 V C 1.673 177.729 176.094 -0.065 0.000 1.019 72 V CA 1.178 63.441 62.300 -0.061 0.000 1.160 72 V CB -0.345 31.460 31.823 -0.030 0.000 0.901 72 V HN 1.204 nan 8.190 nan 0.000 0.481 73 G N 3.484 112.243 108.800 -0.069 0.000 2.168 73 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.263 73 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.263 73 G C 0.533 175.388 174.900 -0.075 0.000 0.977 73 G CA 0.249 45.313 45.100 -0.060 0.000 0.659 73 G HN 1.341 nan 8.290 nan 0.000 0.533 74 G N -1.596 107.138 108.800 -0.109 0.000 2.568 74 G HA2 0.624 4.584 3.960 -0.000 0.000 0.293 74 G HA3 0.624 4.584 3.960 -0.000 0.000 0.293 74 G C -0.319 174.492 174.900 -0.148 0.000 1.347 74 G CA 0.006 45.035 45.100 -0.119 0.000 1.039 74 G HN 0.881 nan 8.290 nan 0.000 0.523 75 V N 1.616 121.444 119.914 -0.143 0.000 2.277 75 V HA 0.257 4.377 4.120 -0.000 0.000 0.269 75 V C -0.986 174.985 176.094 -0.205 0.000 1.036 75 V CA -0.671 61.543 62.300 -0.144 0.000 0.821 75 V CB 0.865 32.638 31.823 -0.084 0.000 1.052 75 V HN 0.511 nan 8.190 nan 0.000 0.462 76 D N 5.588 125.781 120.400 -0.344 0.000 2.329 76 D HA 0.589 5.229 4.640 -0.000 0.000 0.232 76 D C -0.384 175.744 176.300 -0.285 0.000 1.088 76 D CA 0.009 53.685 54.000 -0.540 0.000 0.835 76 D CB 2.271 42.220 40.800 -1.418 0.000 1.078 76 D HN 0.325 nan 8.370 nan 0.000 0.495 77 L N 2.868 124.072 121.223 -0.031 0.000 2.341 77 L HA 0.486 4.826 4.340 -0.000 0.000 0.267 77 L C -2.129 174.887 176.870 0.243 0.000 1.009 77 L CA -1.847 53.058 54.840 0.108 0.000 0.819 77 L CB 1.720 43.811 42.059 0.054 0.000 1.323 77 L HN 0.104 nan 8.230 nan 0.000 0.425 78 P HA 0.170 nan 4.420 nan 0.000 0.274 78 P C 0.731 178.192 177.300 0.267 0.000 1.231 78 P CA -0.628 62.579 63.100 0.179 0.000 0.790 78 P CB 1.113 32.889 31.700 0.127 0.000 0.951 79 V N 1.452 121.478 119.914 0.187 0.000 2.392 79 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 79 V C 2.238 178.482 176.094 0.250 0.000 1.059 79 V CA 2.566 64.989 62.300 0.204 0.000 1.051 79 V CB -1.361 30.545 31.823 0.139 0.000 0.658 79 V HN 0.762 nan 8.190 nan 0.000 0.455 80 A N -0.471 122.469 122.820 0.201 0.000 2.121 80 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 80 A C 2.216 179.879 177.584 0.132 0.000 1.154 80 A CA 1.562 53.714 52.037 0.192 0.000 0.679 80 A CB -0.427 18.648 19.000 0.125 0.000 0.795 80 A HN 0.582 nan 8.150 nan 0.000 0.458 81 A N -2.501 120.381 122.820 0.103 0.000 2.208 81 A HA 0.167 4.487 4.320 -0.000 0.000 0.209 81 A C 1.209 178.606 177.584 -0.313 0.000 1.161 81 A CA 0.368 52.338 52.037 -0.111 0.000 0.782 81 A CB -0.508 18.391 19.000 -0.168 0.000 0.816 81 A HN 0.696 nan 8.150 nan 0.000 0.477 82 W N -0.153 121.148 121.300 0.002 0.000 2.846 82 W HA 0.404 5.064 4.660 -0.000 0.000 0.391 82 W C 0.361 176.830 176.519 -0.083 0.000 1.011 82 W CA -0.332 56.992 57.345 -0.034 0.000 1.832 82 W CB 0.598 30.040 29.460 -0.031 0.000 1.151 82 W HN -0.020 nan 8.180 nan 0.000 0.582 83 R N -0.310 120.223 120.500 0.054 0.000 2.698 83 R HA 0.567 4.907 4.340 -0.000 0.000 0.275 83 R C -0.680 175.482 176.300 -0.230 0.000 1.001 83 R CA -0.715 55.291 56.100 -0.156 0.000 0.896 83 R CB 2.217 32.327 30.300 -0.317 0.000 1.218 83 R HN -0.305 nan 8.270 nan 0.000 0.462 84 S N 1.088 116.586 115.700 -0.336 0.000 2.537 84 S HA 0.574 5.044 4.470 -0.000 0.000 0.301 84 S C -1.434 172.939 174.600 -0.377 0.000 1.092 84 S CA -0.541 57.541 58.200 -0.197 0.000 1.048 84 S CB 0.845 63.989 63.200 -0.093 0.000 1.053 84 S HN 0.351 nan 8.310 nan 0.000 0.501 85 Y N 1.515 121.826 120.300 0.018 0.000 2.350 85 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 85 Y C -0.451 175.469 175.900 0.032 0.000 0.961 85 Y CA -0.930 57.187 58.100 0.029 0.000 1.100 85 Y CB 1.237 39.714 38.460 0.029 0.000 1.179 85 Y HN 0.466 nan 8.280 nan 0.000 0.454 86 L N 4.345 125.666 121.223 0.164 0.000 2.322 86 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 86 L C -1.088 175.855 176.870 0.122 0.000 1.014 86 L CA -0.368 54.542 54.840 0.117 0.000 0.815 86 L CB 1.269 43.378 42.059 0.083 0.000 1.247 86 L HN 0.661 nan 8.230 nan 0.000 0.421 87 N N 5.894 124.653 118.700 0.097 0.000 2.504 87 N HA 0.464 5.204 4.740 -0.000 0.000 0.280 87 N C -1.625 173.926 175.510 0.069 0.000 1.052 87 N CA -0.322 52.779 53.050 0.086 0.000 0.887 87 N CB 1.488 40.019 38.487 0.073 0.000 1.323 87 N HN 0.666 nan 8.380 nan 0.000 0.509 88 M N 1.864 121.506 119.600 0.071 0.000 2.311 88 M HA 0.357 4.837 4.480 -0.000 0.000 0.325 88 M C -0.710 175.632 176.300 0.070 0.000 1.061 88 M CA -0.482 54.854 55.300 0.061 0.000 0.957 88 M CB 2.303 34.936 32.600 0.055 0.000 1.646 88 M HN 0.150 nan 8.290 nan 0.000 0.434 89 E N 2.982 123.220 120.200 0.063 0.000 2.216 89 E HA 0.422 4.772 4.350 -0.000 0.000 0.260 89 E C -1.690 174.954 176.600 0.073 0.000 0.880 89 E CA -0.762 55.680 56.400 0.070 0.000 0.765 89 E CB 2.672 32.403 29.700 0.052 0.000 1.174 89 E HN 0.356 nan 8.360 nan 0.000 0.417 90 L N 3.089 124.377 121.223 0.108 0.000 2.294 90 L HA 0.369 4.709 4.340 -0.000 0.000 0.283 90 L C -0.785 176.164 176.870 0.131 0.000 1.015 90 L CA -0.052 54.854 54.840 0.109 0.000 0.831 90 L CB 1.552 43.675 42.059 0.107 0.000 1.217 90 L HN 0.320 nan 8.230 nan 0.000 0.420 91 T N 6.873 121.478 114.554 0.085 0.000 2.749 91 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 91 T C -0.100 174.643 174.700 0.071 0.000 0.970 91 T CA 0.011 62.152 62.100 0.068 0.000 0.980 91 T CB 0.318 69.212 68.868 0.043 0.000 0.924 91 T HN 0.404 nan 8.240 nan 0.000 0.456 92 I N 5.608 126.224 120.570 0.076 0.000 2.418 92 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 92 I C -2.458 173.679 176.117 0.032 0.000 1.008 92 I CA -2.803 58.540 61.300 0.072 0.000 1.104 92 I CB 2.320 40.388 38.000 0.114 0.000 1.264 92 I HN 0.290 nan 8.210 nan 0.000 0.438 93 P HA 0.083 nan 4.420 nan 0.000 0.268 93 P C 1.151 178.394 177.300 -0.095 0.000 1.205 93 P CA -0.171 62.931 63.100 0.004 0.000 0.771 93 P CB 0.529 32.311 31.700 0.137 0.000 0.858 94 I N -1.955 118.432 120.570 -0.304 0.000 2.953 94 I HA -0.179 3.991 4.170 -0.000 0.000 0.271 94 I C 0.592 176.462 176.117 -0.413 0.000 1.286 94 I CA 1.520 62.590 61.300 -0.383 0.000 1.449 94 I CB -0.796 36.913 38.000 -0.485 0.000 1.086 94 I HN 0.120 nan 8.210 nan 0.000 0.483 95 F N 2.197 122.155 119.950 0.014 0.000 2.743 95 F HA 0.414 4.940 4.527 -0.000 0.000 0.297 95 F C 1.881 177.690 175.800 0.015 0.000 1.131 95 F CA -0.238 57.770 58.000 0.013 0.000 1.426 95 F CB -0.574 38.431 39.000 0.010 0.000 1.116 95 F HN 0.011 nan 8.300 nan 0.000 0.583 96 A N 1.326 124.228 122.820 0.136 0.000 2.522 96 A HA 0.364 4.684 4.320 -0.000 0.000 0.256 96 A C 0.853 178.481 177.584 0.072 0.000 1.086 96 A CA 0.046 52.143 52.037 0.099 0.000 0.763 96 A CB -0.580 18.465 19.000 0.075 0.000 1.024 96 A HN 0.320 nan 8.150 nan 0.000 0.502 97 T N 1.062 115.657 114.554 0.068 0.000 2.770 97 T HA 0.171 4.521 4.350 -0.000 0.000 0.281 97 T C 1.080 175.803 174.700 0.039 0.000 0.981 97 T CA -0.169 61.961 62.100 0.051 0.000 0.955 97 T CB 0.302 69.197 68.868 0.045 0.000 1.060 97 T HN 0.495 nan 8.240 nan 0.000 0.531 98 N N 0.369 119.088 118.700 0.031 0.000 2.120 98 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 98 N C 2.210 177.730 175.510 0.017 0.000 1.024 98 N CA 1.296 54.360 53.050 0.024 0.000 0.852 98 N CB -0.862 37.637 38.487 0.020 0.000 1.003 98 N HN 0.596 nan 8.380 nan 0.000 0.424 99 S N 0.817 116.528 115.700 0.017 0.000 2.368 99 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 99 S C 1.218 175.826 174.600 0.013 0.000 1.030 99 S CA 1.038 59.245 58.200 0.012 0.000 0.999 99 S CB -0.255 62.953 63.200 0.013 0.000 0.844 99 S HN 0.342 nan 8.310 nan 0.000 0.459 100 D N 1.004 121.417 120.400 0.022 0.000 2.104 100 D HA -0.081 4.559 4.640 -0.000 0.000 0.194 100 D C 2.057 178.367 176.300 0.017 0.000 0.994 100 D CA 0.978 54.993 54.000 0.025 0.000 0.830 100 D CB -0.583 40.242 40.800 0.042 0.000 0.959 100 D HN 0.367 nan 8.370 nan 0.000 0.452 101 C N 0.896 120.207 119.300 0.018 0.000 2.419 101 C HA -0.055 4.405 4.460 -0.000 0.000 0.281 101 C C 2.547 177.527 174.990 -0.018 0.000 1.336 101 C CA 0.208 59.228 59.018 0.003 0.000 1.770 101 C CB -0.799 26.948 27.740 0.012 0.000 1.929 101 C HN 0.391 nan 8.230 nan 0.000 0.509 102 E N 0.411 120.604 120.200 -0.012 0.000 2.106 102 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 102 E C 2.031 178.619 176.600 -0.021 0.000 0.984 102 E CA 0.855 57.243 56.400 -0.021 0.000 0.806 102 E CB -0.191 29.501 29.700 -0.013 0.000 0.750 102 E HN 0.594 nan 8.360 nan 0.000 0.458 103 L N 0.856 122.073 121.223 -0.011 0.000 2.056 103 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 103 L C 2.114 178.976 176.870 -0.013 0.000 1.078 103 L CA 1.173 56.008 54.840 -0.009 0.000 0.749 103 L CB -0.044 42.014 42.059 -0.001 0.000 0.901 103 L HN 0.119 nan 8.230 nan 0.000 0.433 104 I N -1.619 118.943 120.570 -0.014 0.000 2.286 104 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 104 I C 2.292 178.388 176.117 -0.036 0.000 1.115 104 I CA 1.011 62.300 61.300 -0.018 0.000 1.392 104 I CB -0.287 37.704 38.000 -0.014 0.000 1.065 104 I HN 0.077 nan 8.210 nan 0.000 0.418 105 V N 0.889 120.773 119.914 -0.049 0.000 2.295 105 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 105 V C 2.425 178.491 176.094 -0.047 0.000 1.049 105 V CA 1.797 64.059 62.300 -0.064 0.000 1.024 105 V CB -0.643 31.134 31.823 -0.076 0.000 0.648 105 V HN 0.382 nan 8.190 nan 0.000 0.447 106 K N 0.222 120.600 120.400 -0.035 0.000 2.063 106 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 106 K C 2.315 178.901 176.600 -0.024 0.000 1.048 106 K CA 1.506 57.776 56.287 -0.028 0.000 0.928 106 K CB -0.452 32.036 32.500 -0.021 0.000 0.713 106 K HN 0.478 nan 8.250 nan 0.000 0.442 107 A N 1.431 124.238 122.820 -0.021 0.000 1.908 107 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 107 A C 2.149 179.722 177.584 -0.018 0.000 1.181 107 A CA 1.635 53.663 52.037 -0.016 0.000 0.627 107 A CB -0.472 18.522 19.000 -0.011 0.000 0.818 107 A HN 0.201 nan 8.150 nan 0.000 0.445 108 M N -0.436 119.149 119.600 -0.025 0.000 2.132 108 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 108 M C 2.440 178.725 176.300 -0.025 0.000 1.065 108 M CA 1.848 57.133 55.300 -0.026 0.000 1.122 108 M CB -0.511 32.066 32.600 -0.039 0.000 1.365 108 M HN 0.608 nan 8.290 nan 0.000 0.411 109 Q N -0.316 119.466 119.800 -0.030 0.000 2.172 109 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 109 Q C 2.101 178.090 176.000 -0.019 0.000 0.964 109 Q CA 1.381 57.167 55.803 -0.027 0.000 0.855 109 Q CB -0.635 28.085 28.738 -0.031 0.000 0.918 109 Q HN 0.599 nan 8.270 nan 0.000 0.444 110 G N 1.978 110.767 108.800 -0.018 0.000 2.402 110 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 110 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 110 G C 1.448 176.340 174.900 -0.013 0.000 1.162 110 G CA 0.622 45.714 45.100 -0.015 0.000 0.777 110 G HN 0.267 nan 8.290 nan 0.000 0.539 111 L N 0.173 121.389 121.223 -0.012 0.000 2.081 111 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 111 L C 2.192 179.057 176.870 -0.008 0.000 1.080 111 L CA 1.585 56.419 54.840 -0.010 0.000 0.754 111 L CB -0.133 41.921 42.059 -0.008 0.000 0.893 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 L N -1.023 120.195 121.223 -0.008 0.000 2.667 112 L HA 0.134 4.474 4.340 -0.000 0.000 0.232 112 L C 0.920 177.787 176.870 -0.006 0.000 1.138 112 L CA -0.247 54.590 54.840 -0.005 0.000 0.921 112 L CB -0.363 41.694 42.059 -0.003 0.000 1.180 112 L HN 0.072 nan 8.230 nan 0.000 0.487 113 K N 1.285 121.680 120.400 -0.008 0.000 2.436 113 K HA -0.031 4.289 4.320 -0.000 0.000 0.275 113 K C -0.295 176.301 176.600 -0.006 0.000 0.999 113 K CA -0.269 56.013 56.287 -0.008 0.000 0.980 113 K CB 0.528 33.022 32.500 -0.010 0.000 0.919 113 K HN -0.109 nan 8.250 nan 0.000 0.484 114 D N 1.630 122.027 120.400 -0.005 0.000 2.525 114 D HA 0.073 4.713 4.640 -0.000 0.000 0.235 114 D C 1.070 177.367 176.300 -0.005 0.000 1.137 114 D CA 1.898 55.896 54.000 -0.003 0.000 0.868 114 D CB 0.641 41.440 40.800 -0.001 0.000 1.180 114 D HN 0.753 nan 8.370 nan 0.000 0.465 115 G N 2.586 111.383 108.800 -0.004 0.000 2.258 115 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.233 115 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.233 115 G C 0.526 175.418 174.900 -0.014 0.000 1.006 115 G CA -0.218 44.878 45.100 -0.007 0.000 0.620 115 G HN 0.547 nan 8.290 nan 0.000 0.511 116 N N 2.005 120.697 118.700 -0.014 0.000 2.482 116 N HA 0.371 5.111 4.740 -0.000 0.000 0.260 116 N C -0.600 174.895 175.510 -0.024 0.000 1.236 116 N CA -1.151 51.887 53.050 -0.019 0.000 0.938 116 N CB 1.154 39.632 38.487 -0.016 0.000 1.128 116 N HN 0.149 nan 8.380 nan 0.000 0.448 117 P HA -0.196 nan 4.420 nan 0.000 0.215 117 P C 1.371 178.652 177.300 -0.032 0.000 1.163 117 P CA 1.346 64.417 63.100 -0.048 0.000 0.894 117 P CB 0.241 31.902 31.700 -0.064 0.000 0.791 118 I N 1.123 121.681 120.570 -0.020 0.000 2.091 118 I HA -0.160 4.010 4.170 -0.000 0.000 0.239 118 I C -0.126 175.991 176.117 0.000 0.000 1.061 118 I CA 2.271 63.566 61.300 -0.008 0.000 1.317 118 I CB -3.195 34.803 38.000 -0.004 0.000 1.031 118 I HN 0.104 nan 8.210 nan 0.000 0.401 119 P HA -0.072 nan 4.420 nan 0.000 0.218 119 P C 1.696 179.001 177.300 0.010 0.000 1.149 119 P CA 1.557 64.660 63.100 0.006 0.000 0.817 119 P CB -0.098 31.605 31.700 0.004 0.000 0.785 120 S N 0.326 116.029 115.700 0.005 0.000 2.428 120 S HA 0.031 4.501 4.470 -0.000 0.000 0.230 120 S C 2.288 176.904 174.600 0.027 0.000 1.014 120 S CA 0.933 59.140 58.200 0.012 0.000 0.957 120 S CB -1.115 62.087 63.200 0.004 0.000 0.784 120 S HN 0.150 nan 8.310 nan 0.000 0.499 121 A N 2.381 125.214 122.820 0.023 0.000 1.855 121 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 121 A C 2.152 179.764 177.584 0.045 0.000 1.191 121 A CA 1.228 53.293 52.037 0.047 0.000 0.613 121 A CB -0.836 18.184 19.000 0.033 0.000 0.829 121 A HN 0.468 nan 8.150 nan 0.000 0.442 122 I N -0.014 120.574 120.570 0.030 0.000 2.127 122 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 122 I C 2.921 179.053 176.117 0.025 0.000 1.075 122 I CA 1.307 62.623 61.300 0.027 0.000 1.334 122 I CB -0.389 37.624 38.000 0.022 0.000 1.040 122 I HN 0.355 nan 8.210 nan 0.000 0.405 123 A N 0.404 123.239 122.820 0.024 0.000 2.070 123 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 123 A C 2.150 179.748 177.584 0.024 0.000 1.159 123 A CA 1.665 53.715 52.037 0.022 0.000 0.656 123 A CB -0.541 18.471 19.000 0.021 0.000 0.800 123 A HN 0.465 nan 8.150 nan 0.000 0.453 124 A N -1.230 121.610 122.820 0.034 0.000 2.460 124 A HA 0.343 4.663 4.320 -0.000 0.000 0.258 124 A C 0.650 178.252 177.584 0.031 0.000 1.300 124 A CA 0.063 52.122 52.037 0.037 0.000 0.913 124 A CB -0.360 18.677 19.000 0.062 0.000 1.031 124 A HN 0.389 nan 8.150 nan 0.000 0.512 125 N N 0.142 118.856 118.700 0.024 0.000 2.740 125 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 125 N C -0.452 175.074 175.510 0.026 0.000 1.062 125 N CA 1.284 54.344 53.050 0.016 0.000 0.704 125 N CB -1.152 37.335 38.487 0.000 0.000 0.968 125 N HN 0.495 nan 8.380 nan 0.000 0.547 126 S N -1.834 113.897 115.700 0.052 0.000 2.704 126 S HA 0.870 5.340 4.470 -0.000 0.000 0.296 126 S C 0.844 175.501 174.600 0.095 0.000 1.138 126 S CA -0.205 58.044 58.200 0.081 0.000 0.875 126 S CB 2.356 65.648 63.200 0.155 0.000 1.151 126 S HN 0.374 nan 8.310 nan 0.000 0.500 127 G N 0.001 108.879 108.800 0.129 0.000 2.857 127 G HA2 0.637 4.597 3.960 -0.000 0.000 0.217 127 G HA3 0.637 4.597 3.960 -0.000 0.000 0.217 127 G C -0.923 174.076 174.900 0.164 0.000 1.357 127 G CA -0.550 44.619 45.100 0.114 0.000 1.033 127 G HN 0.495 nan 8.290 nan 0.000 0.571 128 I N 0.639 121.273 120.570 0.107 0.000 2.428 128 I HA 0.478 4.648 4.170 -0.000 0.000 0.296 128 I C -0.374 175.812 176.117 0.114 0.000 0.985 128 I CA -0.598 60.718 61.300 0.026 0.000 1.260 128 I CB 0.605 38.595 38.000 -0.017 0.000 1.389 128 I HN 0.664 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 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 0.000 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