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 2zgm_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.036 0.000 1.140 0 M CA 0.000 55.317 55.300 0.028 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 Q N 1.753 121.577 119.800 0.040 0.000 2.230 1 Q HA 0.896 5.226 4.340 -0.017 0.000 0.253 1 Q C 0.261 176.288 176.000 0.046 0.000 0.919 1 Q CA -0.024 55.811 55.803 0.054 0.000 0.908 1 Q CB 2.089 30.867 28.738 0.066 0.000 1.245 1 Q HN 0.830 nan 8.270 nan 0.000 0.437 2 G N -0.169 108.659 108.800 0.046 0.000 2.690 2 G HA2 0.642 4.592 3.960 -0.017 0.000 0.293 2 G HA3 0.642 4.592 3.960 -0.017 0.000 0.293 2 G C -1.569 173.320 174.900 -0.018 0.000 1.399 2 G CA -0.575 44.533 45.100 0.014 0.000 0.890 2 G HN 0.400 nan 8.290 nan 0.000 0.485 3 V N 1.713 121.583 119.914 -0.073 0.000 2.448 3 V HA 0.497 4.607 4.120 -0.017 0.000 0.295 3 V C -0.576 175.397 176.094 -0.202 0.000 1.025 3 V CA -1.014 61.168 62.300 -0.196 0.000 0.859 3 V CB 1.545 33.252 31.823 -0.193 0.000 0.988 3 V HN 0.687 nan 8.190 nan 0.000 0.431 4 N N 4.375 122.930 118.700 -0.242 0.000 2.269 4 N HA 0.601 5.331 4.740 -0.017 0.000 0.304 4 N C -1.495 173.769 175.510 -0.409 0.000 1.072 4 N CA -0.597 52.268 53.050 -0.308 0.000 0.802 4 N CB 2.776 41.138 38.487 -0.208 0.000 1.348 4 N HN 0.372 nan 8.380 nan 0.000 0.484 5 I N 2.573 122.808 120.570 -0.558 0.000 2.465 5 I HA 0.381 4.541 4.170 -0.017 0.000 0.291 5 I C -1.011 174.744 176.117 -0.603 0.000 1.014 5 I CA -0.453 60.596 61.300 -0.418 0.000 1.093 5 I CB 0.782 38.629 38.000 -0.256 0.000 1.267 5 I HN 0.405 nan 8.210 nan 0.000 0.431 6 Y N 3.715 123.986 120.300 -0.048 0.000 2.391 6 Y HA 0.373 4.912 4.550 -0.018 0.000 0.341 6 Y C -0.078 175.830 175.900 0.012 0.000 0.965 6 Y CA -0.875 57.218 58.100 -0.013 0.000 1.067 6 Y CB 1.560 40.019 38.460 -0.001 0.000 1.199 6 Y HN 0.448 nan 8.280 nan 0.000 0.450 7 N N 3.571 122.359 118.700 0.148 0.000 2.546 7 N HA 0.442 5.172 4.740 -0.017 0.000 0.238 7 N C -1.271 174.332 175.510 0.156 0.000 0.984 7 N CA -0.279 52.841 53.050 0.117 0.000 0.935 7 N CB 0.746 39.271 38.487 0.064 0.000 1.122 7 N HN 0.479 nan 8.380 nan 0.000 0.510 8 I N 1.356 122.042 120.570 0.192 0.000 2.312 8 I HA 0.170 4.330 4.170 -0.017 0.000 0.291 8 I C 0.223 176.522 176.117 0.302 0.000 1.031 8 I CA -0.384 61.062 61.300 0.244 0.000 1.293 8 I CB 0.717 38.903 38.000 0.310 0.000 1.403 8 I HN 0.348 nan 8.210 nan 0.000 0.484 9 S N 4.798 120.639 115.700 0.235 0.000 2.565 9 S HA 0.371 4.831 4.470 -0.017 0.000 0.276 9 S C 0.568 175.298 174.600 0.218 0.000 1.326 9 S CA -0.793 57.539 58.200 0.220 0.000 1.045 9 S CB 1.234 64.505 63.200 0.119 0.000 0.918 9 S HN 0.748 nan 8.310 nan 0.000 0.505 10 A N 2.019 124.936 122.820 0.162 0.000 2.580 10 A HA 0.429 4.739 4.320 -0.017 0.000 0.244 10 A C 1.430 178.871 177.584 -0.238 0.000 1.045 10 A CA 0.409 52.250 52.037 -0.326 0.000 0.761 10 A CB -1.172 17.704 19.000 -0.206 0.000 0.962 10 A HN 1.888 nan 8.150 nan 0.000 0.512 11 G N 1.961 110.562 108.800 -0.332 0.000 2.149 11 G HA2 0.025 3.974 3.960 -0.017 0.000 0.235 11 G HA3 0.025 3.974 3.960 -0.017 0.000 0.235 11 G C 0.267 175.145 174.900 -0.037 0.000 1.018 11 G CA 0.897 45.913 45.100 -0.140 0.000 0.728 11 G HN 2.524 nan 8.290 nan 0.000 0.508 12 T N -2.966 111.593 114.554 0.009 0.000 2.896 12 T HA 0.807 5.147 4.350 -0.017 0.000 0.297 12 T C -0.176 174.572 174.700 0.079 0.000 1.108 12 T CA 0.109 62.236 62.100 0.044 0.000 1.004 12 T CB 2.346 71.248 68.868 0.058 0.000 1.159 12 T HN 0.544 nan 8.240 nan 0.000 0.499 13 S N 0.039 115.756 115.700 0.028 0.000 2.638 13 S HA 0.848 5.308 4.470 -0.017 0.000 0.298 13 S C -0.953 173.651 174.600 0.007 0.000 1.111 13 S CA -0.744 57.459 58.200 0.005 0.000 1.027 13 S CB 1.632 64.735 63.200 -0.162 0.000 1.064 13 S HN 0.936 nan 8.310 nan 0.000 0.525 14 V N 1.739 121.651 119.914 -0.002 0.000 2.851 14 V HA 0.409 4.518 4.120 -0.017 0.000 0.307 14 V C -1.837 174.202 176.094 -0.091 0.000 1.129 14 V CA -0.859 61.428 62.300 -0.022 0.000 0.932 14 V CB 2.215 34.043 31.823 0.007 0.000 1.024 14 V HN 0.864 nan 8.190 nan 0.000 0.426 15 D N 5.621 125.983 120.400 -0.064 0.000 2.264 15 D HA 0.419 5.048 4.640 -0.017 0.000 0.250 15 D C -0.094 176.147 176.300 -0.099 0.000 1.113 15 D CA 0.115 54.073 54.000 -0.070 0.000 0.871 15 D CB 1.793 42.579 40.800 -0.023 0.000 1.167 15 D HN 0.460 nan 8.370 nan 0.000 0.447 16 L N 1.502 122.638 121.223 -0.146 0.000 2.349 16 L HA 0.276 4.606 4.340 -0.017 0.000 0.275 16 L C 1.551 178.477 176.870 0.092 0.000 1.115 16 L CA -0.566 54.201 54.840 -0.122 0.000 0.820 16 L CB 1.103 43.077 42.059 -0.142 0.000 1.135 16 L HN 0.449 nan 8.230 nan 0.000 0.445 17 A N 3.073 126.038 122.820 0.242 0.000 1.929 17 A HA 0.229 4.539 4.320 -0.017 0.000 0.216 17 A C 1.068 178.709 177.584 0.096 0.000 1.176 17 A CA 1.182 53.305 52.037 0.143 0.000 0.628 17 A CB -0.086 18.988 19.000 0.123 0.000 0.816 17 A HN 0.719 nan 8.150 nan 0.000 0.444 18 A N 1.037 123.925 122.820 0.113 0.000 2.285 18 A HA 0.623 4.933 4.320 -0.017 0.000 0.310 18 A C -2.648 174.975 177.584 0.065 0.000 1.266 18 A CA -1.837 50.244 52.037 0.073 0.000 0.832 18 A CB 0.515 19.552 19.000 0.063 0.000 1.163 18 A HN 0.239 nan 8.150 nan 0.000 0.499 19 P HA 0.140 nan 4.420 nan 0.000 0.268 19 P C -0.389 176.941 177.300 0.050 0.000 1.208 19 P CA 0.107 63.233 63.100 0.044 0.000 0.777 19 P CB 0.862 32.590 31.700 0.045 0.000 0.875 20 V N 2.198 122.144 119.914 0.052 0.000 2.370 20 V HA 0.372 4.482 4.120 -0.017 0.000 0.279 20 V C 0.898 177.046 176.094 0.090 0.000 1.029 20 V CA 0.213 62.552 62.300 0.066 0.000 0.870 20 V CB 1.026 32.883 31.823 0.057 0.000 0.984 20 V HN 0.761 nan 8.190 nan 0.000 0.451 21 T N 2.646 117.252 114.554 0.086 0.000 2.724 21 T HA 0.354 4.694 4.350 -0.017 0.000 0.274 21 T C 0.033 174.784 174.700 0.085 0.000 0.984 21 T CA -0.342 61.809 62.100 0.085 0.000 1.024 21 T CB 1.707 70.615 68.868 0.066 0.000 1.320 21 T HN 0.624 nan 8.240 nan 0.000 0.555 22 T N 1.559 116.153 114.554 0.067 0.000 2.866 22 T HA 0.399 4.738 4.350 -0.017 0.000 0.293 22 T C 1.308 176.061 174.700 0.088 0.000 1.005 22 T CA 1.289 63.429 62.100 0.067 0.000 1.162 22 T CB -0.162 68.736 68.868 0.050 0.000 0.968 22 T HN 1.222 nan 8.240 nan 0.000 0.530 23 G N 3.183 112.054 108.800 0.118 0.000 2.194 23 G HA2 -0.185 3.765 3.960 -0.017 0.000 0.236 23 G HA3 -0.185 3.765 3.960 -0.017 0.000 0.236 23 G C -0.131 174.851 174.900 0.135 0.000 0.987 23 G CA -0.249 44.934 45.100 0.139 0.000 0.635 23 G HN 0.658 nan 8.290 nan 0.000 0.520 24 D N 0.027 120.495 120.400 0.113 0.000 2.388 24 D HA 0.747 5.376 4.640 -0.017 0.000 0.254 24 D C 0.659 177.000 176.300 0.069 0.000 1.111 24 D CA 0.024 54.085 54.000 0.102 0.000 0.993 24 D CB 1.392 42.246 40.800 0.090 0.000 1.118 24 D HN 0.311 nan 8.370 nan 0.000 0.502 25 I N 0.277 120.876 120.570 0.048 0.000 2.686 25 I HA 0.361 4.521 4.170 -0.017 0.000 0.295 25 I C -0.919 175.181 176.117 -0.029 0.000 1.114 25 I CA -1.076 60.172 61.300 -0.085 0.000 1.038 25 I CB 2.585 40.462 38.000 -0.205 0.000 1.238 25 I HN -0.060 nan 8.210 nan 0.000 0.420 26 V N 4.488 124.309 119.914 -0.155 0.000 2.638 26 V HA 0.632 4.742 4.120 -0.017 0.000 0.306 26 V C -0.855 175.040 176.094 -0.331 0.000 1.052 26 V CA 0.156 62.319 62.300 -0.229 0.000 0.885 26 V CB 2.293 33.938 31.823 -0.296 0.000 0.999 26 V HN 0.827 nan 8.190 nan 0.000 0.424 27 T N 7.515 121.849 114.554 -0.367 0.000 2.841 27 T HA 0.614 4.954 4.350 -0.017 0.000 0.285 27 T C -0.995 173.331 174.700 -0.623 0.000 0.991 27 T CA -0.004 61.816 62.100 -0.467 0.000 0.966 27 T CB 0.955 69.537 68.868 -0.477 0.000 0.962 27 T HN 0.422 nan 8.240 nan 0.000 0.438 28 F N 2.810 122.507 119.950 -0.422 0.000 2.415 28 F HA 0.608 5.122 4.527 -0.021 0.000 0.348 28 F C -0.241 175.228 175.800 -0.552 0.000 1.119 28 F CA -1.040 56.756 58.000 -0.339 0.000 1.069 28 F CB 0.758 39.599 39.000 -0.264 0.000 1.124 28 F HN 0.451 nan 8.300 nan 0.000 0.472 29 F N 1.549 121.452 119.950 -0.078 0.000 2.458 29 F HA 0.479 4.999 4.527 -0.013 0.000 0.336 29 F C 0.261 175.905 175.800 -0.260 0.000 1.114 29 F CA -0.706 57.202 58.000 -0.152 0.000 0.987 29 F CB 1.950 40.895 39.000 -0.092 0.000 1.130 29 F HN 0.321 nan 8.300 nan 0.000 0.458 30 S N 0.827 116.407 115.700 -0.199 0.000 2.482 30 S HA 0.389 4.849 4.470 -0.017 0.000 0.303 30 S C 0.334 174.885 174.600 -0.081 0.000 1.091 30 S CA -0.579 57.459 58.200 -0.270 0.000 1.057 30 S CB 1.078 63.900 63.200 -0.631 0.000 1.031 30 S HN 0.659 nan 8.310 nan 0.000 0.485 31 S N 2.788 118.468 115.700 -0.034 0.000 2.679 31 S HA 0.652 5.112 4.470 -0.017 0.000 0.233 31 S C 0.236 174.841 174.600 0.008 0.000 0.951 31 S CA -0.070 58.129 58.200 -0.003 0.000 0.973 31 S CB -0.348 62.851 63.200 -0.001 0.000 0.778 31 S HN 1.150 nan 8.310 nan 0.000 0.477 32 A N 0.710 123.538 122.820 0.013 0.000 2.608 32 A HA 0.712 5.022 4.320 -0.017 0.000 0.292 32 A C -1.731 175.875 177.584 0.038 0.000 1.066 32 A CA -0.726 51.325 52.037 0.024 0.000 0.676 32 A CB 0.998 20.017 19.000 0.031 0.000 1.277 32 A HN 0.481 nan 8.150 nan 0.000 0.413 33 L N 2.141 123.357 121.223 -0.011 0.000 2.504 33 L HA 0.426 4.756 4.340 -0.017 0.000 0.265 33 L C -1.323 175.479 176.870 -0.114 0.000 0.975 33 L CA -0.585 54.201 54.840 -0.089 0.000 0.864 33 L CB 1.408 43.395 42.059 -0.119 0.000 1.212 33 L HN 0.777 nan 8.230 nan 0.000 0.416 34 N N 6.849 125.459 118.700 -0.150 0.000 2.817 34 N HA 0.246 4.976 4.740 -0.017 0.000 0.234 34 N C 0.592 176.005 175.510 -0.161 0.000 1.066 34 N CA -0.325 52.652 53.050 -0.123 0.000 0.926 34 N CB 1.558 39.990 38.487 -0.091 0.000 1.176 34 N HN 0.631 nan 8.380 nan 0.000 0.506 35 L N 0.294 121.433 121.223 -0.140 0.000 2.650 35 L HA 0.103 4.433 4.340 -0.017 0.000 0.235 35 L C 1.036 177.861 176.870 -0.075 0.000 1.149 35 L CA 0.474 55.242 54.840 -0.121 0.000 0.887 35 L CB -0.268 41.740 42.059 -0.085 0.000 1.021 35 L HN 0.406 nan 8.230 nan 0.000 0.441 36 N N 0.284 118.942 118.700 -0.069 0.000 2.497 36 N HA 0.261 4.991 4.740 -0.017 0.000 0.284 36 N C 0.173 175.653 175.510 -0.050 0.000 1.459 36 N CA -0.241 52.780 53.050 -0.048 0.000 0.899 36 N CB 0.577 39.043 38.487 -0.034 0.000 1.316 36 N HN 0.164 nan 8.380 nan 0.000 0.500 37 A N -0.346 122.434 122.820 -0.066 0.000 2.272 37 A HA 0.654 4.963 4.320 -0.017 0.000 0.275 37 A C 1.019 178.573 177.584 -0.050 0.000 1.096 37 A CA -0.200 51.800 52.037 -0.062 0.000 0.822 37 A CB 0.136 19.085 19.000 -0.085 0.000 1.088 37 A HN 0.296 nan 8.150 nan 0.000 0.495 38 G N -1.087 107.687 108.800 -0.043 0.000 2.590 38 G HA2 0.508 4.458 3.960 -0.017 0.000 0.276 38 G HA3 0.508 4.458 3.960 -0.017 0.000 0.276 38 G C 0.351 175.228 174.900 -0.039 0.000 1.337 38 G CA 0.212 45.291 45.100 -0.036 0.000 1.030 38 G HN 1.533 nan 8.290 nan 0.000 0.534 39 A N -1.042 121.758 122.820 -0.033 0.000 2.310 39 A HA 0.724 5.033 4.320 -0.017 0.000 0.299 39 A C 0.747 178.310 177.584 -0.035 0.000 1.147 39 A CA 0.221 52.239 52.037 -0.033 0.000 0.818 39 A CB 0.733 19.717 19.000 -0.027 0.000 1.096 39 A HN 1.247 nan 8.150 nan 0.000 0.495 40 G N 0.480 109.257 108.800 -0.039 0.000 2.543 40 G HA2 0.419 4.369 3.960 -0.017 0.000 0.290 40 G HA3 0.419 4.369 3.960 -0.017 0.000 0.290 40 G C 0.028 174.909 174.900 -0.032 0.000 1.310 40 G CA -0.300 44.777 45.100 -0.038 0.000 1.025 40 G HN 0.925 nan 8.290 nan 0.000 0.502 41 N N 0.221 118.904 118.700 -0.028 0.000 2.735 41 N HA 0.183 4.913 4.740 -0.017 0.000 0.312 41 N C -1.949 173.544 175.510 -0.027 0.000 1.843 41 N CA -1.022 52.014 53.050 -0.023 0.000 0.945 41 N CB 1.642 40.122 38.487 -0.012 0.000 1.299 41 N HN 0.343 nan 8.380 nan 0.000 0.489 42 P HA 0.236 nan 4.420 nan 0.000 0.274 42 P C -0.832 176.433 177.300 -0.058 0.000 1.352 42 P CA -0.172 62.898 63.100 -0.050 0.000 0.947 42 P CB 0.331 31.995 31.700 -0.060 0.000 1.437 43 N N 0.697 119.363 118.700 -0.056 0.000 2.499 43 N HA 0.150 4.880 4.740 -0.017 0.000 0.281 43 N C 1.043 176.525 175.510 -0.047 0.000 1.098 43 N CA -0.531 52.484 53.050 -0.058 0.000 0.979 43 N CB 0.753 39.206 38.487 -0.056 0.000 1.121 43 N HN -0.071 nan 8.380 nan 0.000 0.466 44 N N 0.354 119.025 118.700 -0.049 0.000 2.251 44 N HA -0.002 4.728 4.740 -0.017 0.000 0.181 44 N C -0.355 175.108 175.510 -0.078 0.000 1.019 44 N CA 1.068 54.076 53.050 -0.070 0.000 0.862 44 N CB 0.394 38.823 38.487 -0.097 0.000 0.992 44 N HN 0.489 nan 8.380 nan 0.000 0.429 45 T N 0.020 114.549 114.554 -0.041 0.000 2.982 45 T HA 0.331 4.671 4.350 -0.017 0.000 0.321 45 T C -0.664 174.108 174.700 0.120 0.000 1.229 45 T CA -0.770 61.333 62.100 0.005 0.000 1.044 45 T CB 2.425 71.210 68.868 -0.139 0.000 1.184 45 T HN 0.107 nan 8.240 nan 0.000 0.477 46 T N 0.770 115.385 114.554 0.101 0.000 2.893 46 T HA 0.797 5.136 4.350 -0.017 0.000 0.293 46 T C -1.048 173.695 174.700 0.072 0.000 1.027 46 T CA -0.881 61.224 62.100 0.007 0.000 0.988 46 T CB 0.884 69.742 68.868 -0.016 0.000 1.043 46 T HN 0.431 nan 8.240 nan 0.000 0.461 47 L N 3.121 124.308 121.223 -0.061 0.000 2.362 47 L HA 0.621 4.951 4.340 -0.017 0.000 0.275 47 L C -0.345 176.425 176.870 -0.167 0.000 0.998 47 L CA -0.950 53.778 54.840 -0.187 0.000 0.820 47 L CB 1.625 43.407 42.059 -0.462 0.000 1.270 47 L HN 0.702 nan 8.230 nan 0.000 0.415 48 N N 4.425 123.082 118.700 -0.072 0.000 2.229 48 N HA 0.588 5.318 4.740 -0.017 0.000 0.298 48 N C -1.402 173.973 175.510 -0.225 0.000 1.114 48 N CA -0.636 52.309 53.050 -0.176 0.000 0.776 48 N CB 3.055 41.350 38.487 -0.320 0.000 1.501 48 N HN 0.358 nan 8.380 nan 0.000 0.474 49 L N 1.980 123.005 121.223 -0.330 0.000 2.305 49 L HA 0.555 4.885 4.340 -0.017 0.000 0.284 49 L C -0.904 175.755 176.870 -0.351 0.000 1.013 49 L CA -0.616 54.108 54.840 -0.194 0.000 0.819 49 L CB 0.456 42.415 42.059 -0.166 0.000 1.227 49 L HN 0.349 nan 8.230 nan 0.000 0.417 50 F N 1.334 121.255 119.950 -0.049 0.000 2.458 50 F HA 0.682 5.201 4.527 -0.014 0.000 0.330 50 F C 0.797 176.577 175.800 -0.033 0.000 1.082 50 F CA -0.506 57.437 58.000 -0.094 0.000 0.995 50 F CB 1.725 40.621 39.000 -0.172 0.000 1.170 50 F HN 0.503 nan 8.300 nan 0.000 0.478 51 A N 1.843 124.765 122.820 0.170 0.000 2.272 51 A HA 0.322 4.631 4.320 -0.017 0.000 0.275 51 A C 1.187 178.827 177.584 0.094 0.000 1.096 51 A CA -0.422 51.686 52.037 0.118 0.000 0.822 51 A CB 0.279 19.341 19.000 0.103 0.000 1.088 51 A HN 0.932 nan 8.150 nan 0.000 0.495 52 E N 0.763 121.000 120.200 0.062 0.000 2.097 52 E HA -0.238 4.101 4.350 -0.017 0.000 0.196 52 E C 1.164 177.776 176.600 0.019 0.000 1.000 52 E CA 1.567 57.987 56.400 0.033 0.000 0.804 52 E CB -0.237 29.480 29.700 0.028 0.000 0.740 52 E HN 0.797 nan 8.360 nan 0.000 0.454 53 N N 0.162 118.880 118.700 0.029 0.000 2.521 53 N HA -0.048 4.682 4.740 -0.017 0.000 0.188 53 N C 1.107 176.625 175.510 0.014 0.000 1.146 53 N CA 1.118 54.178 53.050 0.017 0.000 0.893 53 N CB 0.627 39.128 38.487 0.024 0.000 0.975 53 N HN 0.274 nan 8.380 nan 0.000 0.451 54 G N -1.173 107.643 108.800 0.028 0.000 2.159 54 G HA2 -0.168 3.782 3.960 -0.017 0.000 0.227 54 G HA3 -0.168 3.782 3.960 -0.017 0.000 0.227 54 G C 0.197 175.165 174.900 0.115 0.000 0.986 54 G CA 0.104 45.218 45.100 0.024 0.000 0.651 54 G HN 0.790 nan 8.290 nan 0.000 0.523 55 A N -0.269 122.620 122.820 0.115 0.000 2.462 55 A HA 0.589 4.899 4.320 -0.017 0.000 0.243 55 A C -0.010 177.644 177.584 0.116 0.000 1.076 55 A CA -0.036 52.078 52.037 0.129 0.000 0.773 55 A CB 0.189 19.253 19.000 0.106 0.000 1.010 55 A HN 0.684 nan 8.150 nan 0.000 0.493 56 Y N 2.963 123.272 120.300 0.015 0.000 2.600 56 Y HA 0.144 4.683 4.550 -0.018 0.000 0.351 56 Y C 1.002 176.897 175.900 -0.009 0.000 1.042 56 Y CA -0.345 57.690 58.100 -0.108 0.000 1.333 56 Y CB 0.484 38.901 38.460 -0.072 0.000 1.172 56 Y HN 0.591 nan 8.280 nan 0.000 0.517 57 L N 2.711 123.981 121.223 0.078 0.000 2.056 57 L HA -0.085 4.245 4.340 -0.017 0.000 0.207 57 L C 0.181 177.154 176.870 0.170 0.000 1.078 57 L CA 1.202 56.150 54.840 0.179 0.000 0.749 57 L CB -0.512 41.662 42.059 0.191 0.000 0.901 57 L HN 0.471 nan 8.230 nan 0.000 0.433 58 L N -1.651 119.546 121.223 -0.042 0.000 2.476 58 L HA 0.375 4.705 4.340 -0.017 0.000 0.269 58 L C -1.236 175.596 176.870 -0.063 0.000 0.965 58 L CA -0.519 54.224 54.840 -0.162 0.000 0.845 58 L CB 1.433 43.170 42.059 -0.538 0.000 1.259 58 L HN 0.177 nan 8.230 nan 0.000 0.403 59 H N 5.167 124.172 119.070 -0.108 0.000 2.587 59 H HA 0.659 5.206 4.556 -0.015 0.000 0.325 59 H C -1.343 173.803 175.328 -0.303 0.000 1.012 59 H CA -0.464 55.527 56.048 -0.096 0.000 1.213 59 H CB 1.017 30.795 29.762 0.026 0.000 1.431 59 H HN 0.590 nan 8.280 nan 0.000 0.492 60 I N 4.989 125.134 120.570 -0.709 0.000 2.359 60 I HA 0.457 4.617 4.170 -0.017 0.000 0.284 60 I C -0.344 175.159 176.117 -1.024 0.000 1.018 60 I CA -0.749 60.004 61.300 -0.912 0.000 1.173 60 I CB 1.292 38.932 38.000 -0.601 0.000 1.326 60 I HN 0.682 nan 8.210 nan 0.000 0.462 61 A N 7.057 129.202 122.820 -1.125 0.000 2.271 61 A HA 0.749 5.059 4.320 -0.017 0.000 0.317 61 A C -0.950 176.198 177.584 -0.727 0.000 1.245 61 A CA -0.309 51.260 52.037 -0.779 0.000 0.857 61 A CB 0.281 18.928 19.000 -0.588 0.000 1.175 61 A HN 0.537 nan 8.150 nan 0.000 0.512 62 F N 2.055 121.827 119.950 -0.296 0.000 2.391 62 F HA 0.476 4.990 4.527 -0.021 0.000 0.359 62 F C 0.903 176.595 175.800 -0.180 0.000 1.122 62 F CA -0.032 57.839 58.000 -0.214 0.000 1.120 62 F CB 1.494 40.365 39.000 -0.215 0.000 1.142 62 F HN 0.493 nan 8.300 nan 0.000 0.483 63 R N 4.799 125.288 120.500 -0.018 0.000 2.371 63 R HA 0.378 4.708 4.340 -0.017 0.000 0.312 63 R C 0.456 176.749 176.300 -0.011 0.000 0.980 63 R CA -0.485 55.594 56.100 -0.036 0.000 0.867 63 R CB 1.459 31.715 30.300 -0.075 0.000 1.163 63 R HN 0.767 nan 8.270 nan 0.000 0.492 64 L N 1.372 122.586 121.223 -0.016 0.000 2.072 64 L HA -0.172 4.158 4.340 -0.017 0.000 0.205 64 L C 2.150 179.011 176.870 -0.015 0.000 1.079 64 L CA 1.189 56.020 54.840 -0.014 0.000 0.752 64 L CB -0.159 41.879 42.059 -0.036 0.000 0.906 64 L HN 0.580 nan 8.230 nan 0.000 0.436 65 Q N 0.375 120.161 119.800 -0.024 0.000 2.046 65 Q HA -0.193 4.137 4.340 -0.017 0.000 0.200 65 Q C 1.761 177.749 176.000 -0.020 0.000 0.975 65 Q CA 1.444 57.234 55.803 -0.022 0.000 0.836 65 Q CB -0.200 28.522 28.738 -0.026 0.000 0.896 65 Q HN 0.595 nan 8.270 nan 0.000 0.428 66 E N 0.877 121.061 120.200 -0.027 0.000 2.502 66 E HA -0.028 4.312 4.350 -0.017 0.000 0.194 66 E C -0.158 176.430 176.600 -0.021 0.000 1.062 66 E CA -0.375 56.008 56.400 -0.028 0.000 0.867 66 E CB -0.038 29.636 29.700 -0.043 0.000 0.888 66 E HN 0.197 nan 8.360 nan 0.000 0.510 67 N N 1.223 119.916 118.700 -0.012 0.000 2.650 67 N HA -0.181 4.549 4.740 -0.017 0.000 0.272 67 N C -1.507 174.005 175.510 0.003 0.000 1.058 67 N CA 0.607 53.660 53.050 0.005 0.000 0.765 67 N CB -0.819 37.674 38.487 0.010 0.000 0.902 67 N HN 0.135 nan 8.380 nan 0.000 0.551 68 V N 1.322 121.227 119.914 -0.015 0.000 3.167 68 V HA 0.622 4.732 4.120 -0.017 0.000 0.293 68 V C -1.280 174.750 176.094 -0.106 0.000 1.379 68 V CA -0.966 61.312 62.300 -0.036 0.000 1.019 68 V CB 1.868 33.662 31.823 -0.047 0.000 1.115 68 V HN 0.094 nan 8.190 nan 0.000 0.442 69 I N 5.951 126.431 120.570 -0.151 0.000 2.362 69 I HA 0.553 4.713 4.170 -0.017 0.000 0.289 69 I C -0.254 175.588 176.117 -0.458 0.000 0.994 69 I CA -0.338 60.709 61.300 -0.421 0.000 1.158 69 I CB 1.504 39.237 38.000 -0.445 0.000 1.315 69 I HN 0.324 nan 8.210 nan 0.000 0.451 70 I N 6.205 126.392 120.570 -0.637 0.000 2.437 70 I HA 0.406 4.565 4.170 -0.017 0.000 0.298 70 I C -0.572 175.068 176.117 -0.795 0.000 0.984 70 I CA -0.606 60.408 61.300 -0.476 0.000 1.214 70 I CB 0.969 38.760 38.000 -0.348 0.000 1.365 70 I HN 0.279 nan 8.210 nan 0.000 0.469 71 F N 4.727 124.573 119.950 -0.174 0.000 2.493 71 F HA 0.534 5.057 4.527 -0.006 0.000 0.329 71 F C 0.371 176.154 175.800 -0.027 0.000 1.126 71 F CA -0.453 57.413 58.000 -0.224 0.000 0.937 71 F CB 1.627 40.499 39.000 -0.214 0.000 1.146 71 F HN 0.434 nan 8.300 nan 0.000 0.442 72 N N 0.187 118.943 118.700 0.093 0.000 3.179 72 N HA 0.607 5.337 4.740 -0.017 0.000 0.250 72 N C -1.723 174.024 175.510 0.396 0.000 1.507 72 N CA -0.558 52.688 53.050 0.328 0.000 0.883 72 N CB 2.230 40.848 38.487 0.218 0.000 1.435 72 N HN 0.445 nan 8.380 nan 0.000 0.532 73 S N -0.647 115.349 115.700 0.494 0.000 2.607 73 S HA 0.845 5.305 4.470 -0.017 0.000 0.273 73 S C -1.464 173.289 174.600 0.256 0.000 1.148 73 S CA -0.838 57.605 58.200 0.406 0.000 0.833 73 S CB 2.422 65.851 63.200 0.382 0.000 1.130 73 S HN 0.728 nan 8.310 nan 0.000 0.470 74 R N 0.504 121.050 120.500 0.077 0.000 2.644 74 R HA 0.528 4.858 4.340 -0.017 0.000 0.257 74 R C -1.839 174.441 176.300 -0.034 0.000 1.082 74 R CA -0.909 55.102 56.100 -0.148 0.000 0.927 74 R CB 0.728 30.570 30.300 -0.763 0.000 1.258 74 R HN 0.412 nan 8.270 nan 0.000 0.459 75 Q N 2.732 122.507 119.800 -0.042 0.000 2.394 75 Q HA 0.223 4.553 4.340 -0.017 0.000 0.248 75 Q C -1.486 174.509 176.000 -0.008 0.000 0.992 75 Q CA -1.496 54.309 55.803 0.003 0.000 0.888 75 Q CB 0.804 29.539 28.738 -0.005 0.000 1.257 75 Q HN 0.477 nan 8.270 nan 0.000 0.462 76 P HA -0.221 nan 4.420 nan 0.000 0.217 76 P C -0.532 176.762 177.300 -0.010 0.000 1.158 76 P CA 1.690 64.810 63.100 0.033 0.000 0.887 76 P CB 0.319 32.033 31.700 0.023 0.000 0.792 77 D N -0.482 119.900 120.400 -0.029 0.000 2.892 77 D HA 0.330 4.959 4.640 -0.017 0.000 0.291 77 D C 0.848 177.108 176.300 -0.066 0.000 1.341 77 D CA -0.015 53.958 54.000 -0.045 0.000 0.844 77 D CB 0.681 41.466 40.800 -0.026 0.000 1.093 77 D HN 0.154 nan 8.370 nan 0.000 0.480 78 G N 1.161 109.897 108.800 -0.106 0.000 2.788 78 G HA2 0.616 4.566 3.960 -0.017 0.000 0.293 78 G HA3 0.616 4.566 3.960 -0.017 0.000 0.293 78 G C -2.717 172.068 174.900 -0.192 0.000 1.305 78 G CA -1.136 43.896 45.100 -0.112 0.000 1.005 78 G HN -0.147 nan 8.290 nan 0.000 0.496 79 P HA 0.224 nan 4.420 nan 0.000 0.278 79 P C -0.809 176.384 177.300 -0.178 0.000 1.258 79 P CA -0.639 62.375 63.100 -0.143 0.000 0.811 79 P CB 1.228 32.909 31.700 -0.031 0.000 1.063 80 W N 0.587 121.849 121.300 -0.063 0.000 2.193 80 W HA 0.098 4.748 4.660 -0.016 0.000 0.338 80 W C 1.076 177.581 176.519 -0.024 0.000 1.310 80 W CA -0.271 57.026 57.345 -0.079 0.000 1.243 80 W CB -0.011 29.381 29.460 -0.113 0.000 1.165 80 W HN 0.225 nan 8.180 nan 0.000 0.566 81 L N 1.929 123.326 121.223 0.290 0.000 2.928 81 L HA 0.313 4.643 4.340 -0.017 0.000 0.162 81 L C 0.169 177.150 176.870 0.185 0.000 1.540 81 L CA -1.030 53.925 54.840 0.192 0.000 1.836 81 L CB -0.732 41.430 42.059 0.172 0.000 2.626 81 L HN -0.043 nan 8.230 nan 0.000 0.549 82 V N 0.900 120.902 119.914 0.148 0.000 2.415 82 V HA 0.039 4.149 4.120 -0.017 0.000 0.267 82 V C 0.081 176.268 176.094 0.156 0.000 1.042 82 V CA -0.189 62.182 62.300 0.117 0.000 1.000 82 V CB 0.202 32.066 31.823 0.069 0.000 1.015 82 V HN 0.483 nan 8.190 nan 0.000 0.478 83 E N 4.144 124.420 120.200 0.128 0.000 2.373 83 E HA 0.240 4.580 4.350 -0.017 0.000 0.267 83 E C -0.481 176.212 176.600 0.154 0.000 1.032 83 E CA -0.397 56.085 56.400 0.136 0.000 0.889 83 E CB 0.664 30.393 29.700 0.049 0.000 0.984 83 E HN 0.515 nan 8.360 nan 0.000 0.425 84 Q N 2.433 122.380 119.800 0.245 0.000 2.333 84 Q HA 0.437 4.767 4.340 -0.017 0.000 0.267 84 Q C -0.560 175.602 176.000 0.269 0.000 1.012 84 Q CA -0.373 55.572 55.803 0.237 0.000 0.824 84 Q CB 2.078 31.003 28.738 0.312 0.000 1.290 84 Q HN 0.436 nan 8.270 nan 0.000 0.449 85 R N 0.238 120.844 120.500 0.176 0.000 2.854 85 R HA 0.809 5.139 4.340 -0.017 0.000 0.271 85 R C -0.843 175.543 176.300 0.145 0.000 0.994 85 R CA -1.001 55.192 56.100 0.155 0.000 0.945 85 R CB 1.912 32.246 30.300 0.057 0.000 1.194 85 R HN 0.239 nan 8.270 nan 0.000 0.476 86 V N 1.587 121.588 119.914 0.146 0.000 2.447 86 V HA 0.230 4.340 4.120 -0.017 0.000 0.292 86 V C -0.284 175.847 176.094 0.061 0.000 1.021 86 V CA -0.711 61.656 62.300 0.112 0.000 0.850 86 V CB 1.777 33.706 31.823 0.176 0.000 1.005 86 V HN 0.792 nan 8.190 nan 0.000 0.426 87 S N 2.988 118.714 115.700 0.043 0.000 2.603 87 S HA 0.378 4.838 4.470 -0.017 0.000 0.268 87 S C 0.086 174.711 174.600 0.042 0.000 1.317 87 S CA -0.043 58.176 58.200 0.031 0.000 1.012 87 S CB 0.387 63.601 63.200 0.024 0.000 0.926 87 S HN 1.005 nan 8.310 nan 0.000 0.539 88 D N 0.532 120.958 120.400 0.043 0.000 3.916 88 D HA -0.123 4.507 4.640 -0.017 0.000 0.250 88 D C 0.634 176.993 176.300 0.098 0.000 1.058 88 D CA 0.185 54.221 54.000 0.060 0.000 1.130 88 D CB -1.066 39.765 40.800 0.052 0.000 0.913 88 D HN 0.202 nan 8.370 nan 0.000 0.418 89 V N 2.877 122.866 119.914 0.124 0.000 2.255 89 V HA -0.285 3.824 4.120 -0.017 0.000 0.247 89 V C 2.811 179.098 176.094 0.322 0.000 1.051 89 V CA 2.766 65.208 62.300 0.236 0.000 1.018 89 V CB -0.950 31.013 31.823 0.233 0.000 0.641 89 V HN 0.698 nan 8.190 nan 0.000 0.445 90 A N 0.143 123.091 122.820 0.215 0.000 1.892 90 A HA -0.363 3.947 4.320 -0.017 0.000 0.218 90 A C 2.209 179.928 177.584 0.225 0.000 1.188 90 A CA 2.493 54.656 52.037 0.210 0.000 0.631 90 A CB -1.099 17.963 19.000 0.103 0.000 0.822 90 A HN 0.667 nan 8.150 nan 0.000 0.447 91 N N -0.965 117.824 118.700 0.147 0.000 2.272 91 N HA -0.194 4.536 4.740 -0.017 0.000 0.185 91 N C 1.458 177.024 175.510 0.094 0.000 1.014 91 N CA 1.185 54.299 53.050 0.107 0.000 0.870 91 N CB -0.076 38.453 38.487 0.070 0.000 0.975 91 N HN 0.474 nan 8.380 nan 0.000 0.433 92 Q N -0.504 119.346 119.800 0.084 0.000 2.297 92 Q HA -0.055 4.275 4.340 -0.017 0.000 0.204 92 Q C 0.807 176.710 176.000 -0.160 0.000 0.962 92 Q CA 0.874 56.643 55.803 -0.057 0.000 0.879 92 Q CB -0.206 28.454 28.738 -0.129 0.000 0.947 92 Q HN 0.499 nan 8.270 nan 0.000 0.462 93 F N 0.401 120.408 119.950 0.096 0.000 2.695 93 F HA 0.344 4.871 4.527 -0.000 0.000 0.303 93 F C 1.028 176.867 175.800 0.064 0.000 1.091 93 F CA -0.504 57.548 58.000 0.087 0.000 1.300 93 F CB 0.058 39.109 39.000 0.084 0.000 1.071 93 F HN -0.187 nan 8.300 nan 0.000 0.578 94 A N 0.404 123.341 122.820 0.194 0.000 2.561 94 A HA 0.363 4.673 4.320 -0.017 0.000 0.234 94 A C 1.548 179.196 177.584 0.106 0.000 1.055 94 A CA 1.141 53.256 52.037 0.129 0.000 0.756 94 A CB -0.661 18.392 19.000 0.089 0.000 0.986 94 A HN 0.908 nan 8.150 nan 0.000 0.505 95 G N 0.789 109.643 108.800 0.090 0.000 2.313 95 G HA2 -0.152 3.798 3.960 -0.017 0.000 0.215 95 G HA3 -0.152 3.798 3.960 -0.017 0.000 0.215 95 G C 0.017 174.965 174.900 0.079 0.000 1.023 95 G CA 0.145 45.289 45.100 0.074 0.000 0.626 95 G HN 0.948 nan 8.290 nan 0.000 0.503 96 I N 1.941 122.574 120.570 0.105 0.000 2.436 96 I HA 0.580 4.740 4.170 -0.017 0.000 0.289 96 I C -1.164 175.010 176.117 0.095 0.000 1.010 96 I CA -0.977 60.383 61.300 0.101 0.000 1.098 96 I CB 1.506 39.580 38.000 0.123 0.000 1.266 96 I HN -0.024 nan 8.210 nan 0.000 0.434 97 D N 3.181 123.619 120.400 0.064 0.000 2.340 97 D HA 0.577 5.207 4.640 -0.017 0.000 0.240 97 D C 0.987 177.305 176.300 0.031 0.000 1.001 97 D CA 0.299 54.325 54.000 0.043 0.000 0.888 97 D CB 2.174 42.994 40.800 0.032 0.000 1.310 97 D HN 0.810 nan 8.370 nan 0.000 0.474 98 G N 1.379 110.188 108.800 0.015 0.000 2.175 98 G HA2 -0.286 3.664 3.960 -0.017 0.000 0.265 98 G HA3 -0.286 3.664 3.960 -0.017 0.000 0.265 98 G C 0.193 175.103 174.900 0.016 0.000 0.979 98 G CA 1.462 46.569 45.100 0.010 0.000 0.663 98 G HN 0.737 nan 8.290 nan 0.000 0.533 99 K N -2.433 117.983 120.400 0.027 0.000 2.672 99 K HA 0.854 5.164 4.320 -0.017 0.000 0.295 99 K C -0.692 175.944 176.600 0.059 0.000 1.042 99 K CA -0.512 55.794 56.287 0.032 0.000 0.869 99 K CB 0.972 33.498 32.500 0.043 0.000 1.541 99 K HN 1.739 nan 8.250 nan 0.000 0.396 100 A N 0.716 123.564 122.820 0.046 0.000 2.549 100 A HA 0.606 4.916 4.320 -0.017 0.000 0.291 100 A C -1.730 175.842 177.584 -0.020 0.000 1.034 100 A CA -0.767 51.338 52.037 0.113 0.000 0.655 100 A CB 1.232 20.392 19.000 0.267 0.000 1.299 100 A HN 0.987 nan 8.150 nan 0.000 0.427 101 M N -0.163 119.441 119.600 0.007 0.000 2.531 101 M HA 0.844 5.314 4.480 -0.017 0.000 0.286 101 M C -1.849 174.395 176.300 -0.093 0.000 1.232 101 M CA -0.907 54.281 55.300 -0.188 0.000 0.877 101 M CB 2.157 34.577 32.600 -0.300 0.000 1.726 101 M HN 0.527 nan 8.290 nan 0.000 0.463 102 V N 1.438 121.282 119.914 -0.118 0.000 2.443 102 V HA 0.544 4.654 4.120 -0.017 0.000 0.293 102 V C -0.531 175.583 176.094 0.034 0.000 1.021 102 V CA -0.294 62.044 62.300 0.064 0.000 0.848 102 V CB 1.887 33.842 31.823 0.220 0.000 0.998 102 V HN 1.015 nan 8.190 nan 0.000 0.424 103 T N 4.398 118.952 114.554 -0.000 0.000 2.824 103 T HA 0.652 4.992 4.350 -0.017 0.000 0.280 103 T C -0.415 174.269 174.700 -0.026 0.000 0.995 103 T CA -0.421 61.618 62.100 -0.101 0.000 1.009 103 T CB 1.795 70.546 68.868 -0.195 0.000 0.955 103 T HN 0.340 nan 8.240 nan 0.000 0.452 104 V N 3.989 123.842 119.914 -0.102 0.000 2.487 104 V HA 0.505 4.615 4.120 -0.017 0.000 0.298 104 V C -1.013 175.014 176.094 -0.111 0.000 1.028 104 V CA -0.882 61.419 62.300 0.002 0.000 0.860 104 V CB 1.085 32.928 31.823 0.033 0.000 0.991 104 V HN 0.793 nan 8.190 nan 0.000 0.427 105 F N 2.506 122.442 119.950 -0.023 0.000 2.411 105 F HA 0.415 4.938 4.527 -0.007 0.000 0.352 105 F C 0.423 176.090 175.800 -0.222 0.000 1.123 105 F CA -0.600 57.287 58.000 -0.189 0.000 1.044 105 F CB 1.302 40.041 39.000 -0.435 0.000 1.135 105 F HN 0.420 nan 8.300 nan 0.000 0.461 106 D N 3.008 123.452 120.400 0.073 0.000 2.365 106 D HA 0.076 4.706 4.640 -0.017 0.000 0.237 106 D C 0.457 176.724 176.300 -0.054 0.000 1.190 106 D CA 0.029 54.072 54.000 0.071 0.000 0.867 106 D CB 0.261 41.166 40.800 0.174 0.000 1.050 106 D HN 0.470 nan 8.370 nan 0.000 0.491 107 H N 2.906 121.996 119.070 0.033 0.000 2.519 107 H HA 0.235 4.777 4.556 -0.023 0.000 0.289 107 H C 1.658 176.957 175.328 -0.048 0.000 1.040 107 H CA 0.485 56.536 56.048 0.006 0.000 1.165 107 H CB 0.659 30.420 29.762 -0.003 0.000 1.462 107 H HN 0.721 nan 8.280 nan 0.000 0.555 108 G N 1.967 110.764 108.800 -0.005 0.000 4.526 108 G HA2 -0.395 3.555 3.960 -0.017 0.000 0.217 108 G HA3 -0.395 3.555 3.960 -0.017 0.000 0.217 108 G C 1.179 176.031 174.900 -0.080 0.000 1.428 108 G CA 0.607 45.687 45.100 -0.033 0.000 0.928 108 G HN 0.520 nan 8.290 nan 0.000 0.639 109 D N 1.212 121.584 120.400 -0.048 0.000 2.367 109 D HA 0.264 4.893 4.640 -0.017 0.000 0.207 109 D C 0.905 177.159 176.300 -0.077 0.000 1.034 109 D CA 0.950 54.914 54.000 -0.059 0.000 0.861 109 D CB 0.243 41.021 40.800 -0.035 0.000 0.943 109 D HN 0.640 nan 8.370 nan 0.000 0.515 110 K N -1.102 119.255 120.400 -0.071 0.000 2.533 110 K HA 0.401 4.711 4.320 -0.017 0.000 0.272 110 K C -1.562 175.011 176.600 -0.045 0.000 0.985 110 K CA -0.770 55.505 56.287 -0.020 0.000 0.876 110 K CB 1.946 34.485 32.500 0.066 0.000 1.452 110 K HN -0.128 nan 8.250 nan 0.000 0.439 111 Y N 1.223 121.655 120.300 0.219 0.000 2.328 111 Y HA 0.203 4.740 4.550 -0.022 0.000 0.337 111 Y C -0.102 175.885 175.900 0.146 0.000 0.966 111 Y CA -0.653 57.541 58.100 0.156 0.000 1.136 111 Y CB 2.133 40.693 38.460 0.166 0.000 1.170 111 Y HN 0.389 nan 8.280 nan 0.000 0.470 112 Q N 3.704 123.676 119.800 0.286 0.000 2.331 112 Q HA 0.484 4.813 4.340 -0.017 0.000 0.257 112 Q C -1.600 174.567 176.000 0.278 0.000 0.957 112 Q CA -0.570 55.386 55.803 0.255 0.000 0.923 112 Q CB 1.021 29.916 28.738 0.261 0.000 1.212 112 Q HN 0.539 nan 8.270 nan 0.000 0.443 113 V N 4.928 124.931 119.914 0.149 0.000 2.398 113 V HA 0.403 4.513 4.120 -0.017 0.000 0.286 113 V C -0.353 175.824 176.094 0.139 0.000 1.026 113 V CA -0.644 61.746 62.300 0.151 0.000 0.868 113 V CB 1.655 33.553 31.823 0.125 0.000 0.982 113 V HN 0.573 nan 8.190 nan 0.000 0.443 114 V N 6.191 126.210 119.914 0.175 0.000 2.495 114 V HA 0.511 4.621 4.120 -0.017 0.000 0.298 114 V C -0.210 175.933 176.094 0.080 0.000 1.031 114 V CA -0.515 61.866 62.300 0.134 0.000 0.871 114 V CB 1.992 33.938 31.823 0.205 0.000 0.988 114 V HN 0.683 nan 8.190 nan 0.000 0.432 115 I N 5.666 126.246 120.570 0.017 0.000 2.307 115 I HA 0.395 4.555 4.170 -0.017 0.000 0.287 115 I C 0.664 176.747 176.117 -0.057 0.000 1.054 115 I CA 0.052 61.303 61.300 -0.082 0.000 1.218 115 I CB 0.429 38.255 38.000 -0.290 0.000 1.398 115 I HN 0.795 nan 8.210 nan 0.000 0.475 116 N N 4.750 123.449 118.700 -0.001 0.000 2.213 116 N HA -0.294 4.436 4.740 -0.017 0.000 0.179 116 N C 0.747 176.282 175.510 0.043 0.000 0.626 116 N CA 2.043 55.115 53.050 0.037 0.000 1.436 116 N CB -0.424 38.100 38.487 0.062 0.000 1.439 116 N HN 0.644 nan 8.380 nan 0.000 0.407 117 E N 1.160 121.386 120.200 0.043 0.000 2.489 117 E HA 0.130 4.470 4.350 -0.017 0.000 0.204 117 E C 0.168 176.792 176.600 0.041 0.000 1.006 117 E CA -0.069 56.362 56.400 0.051 0.000 0.936 117 E CB 0.694 30.422 29.700 0.048 0.000 1.002 117 E HN 0.233 nan 8.360 nan 0.000 0.488 118 K N 2.046 122.460 120.400 0.023 0.000 2.262 118 K HA 0.157 4.467 4.320 -0.017 0.000 0.282 118 K C -0.806 175.804 176.600 0.017 0.000 1.066 118 K CA -0.053 56.241 56.287 0.011 0.000 0.901 118 K CB 0.913 33.409 32.500 -0.007 0.000 1.089 118 K HN -0.217 nan 8.250 nan 0.000 0.476 119 T N 4.029 118.595 114.554 0.019 0.000 2.727 119 T HA 0.045 4.385 4.350 -0.017 0.000 0.295 119 T C 1.256 175.951 174.700 -0.008 0.000 0.915 119 T CA -0.473 61.639 62.100 0.020 0.000 1.066 119 T CB 0.691 69.564 68.868 0.008 0.000 0.891 119 T HN 0.551 nan 8.240 nan 0.000 0.516 120 V N 2.505 122.410 119.914 -0.016 0.000 3.506 120 V HA 0.537 4.647 4.120 -0.017 0.000 0.263 120 V C 0.556 176.581 176.094 -0.116 0.000 1.203 120 V CA 0.328 62.605 62.300 -0.037 0.000 1.133 120 V CB -0.402 31.429 31.823 0.013 0.000 0.802 120 V HN 0.775 nan 8.190 nan 0.000 0.459 121 I N -0.144 120.326 120.570 -0.168 0.000 2.800 121 I HA 0.373 4.533 4.170 -0.017 0.000 0.294 121 I C -1.758 174.286 176.117 -0.121 0.000 1.538 121 I CA -0.420 60.741 61.300 -0.231 0.000 1.010 121 I CB 2.244 39.886 38.000 -0.596 0.000 1.381 121 I HN -0.035 nan 8.210 nan 0.000 0.462 122 Q N 6.208 125.974 119.800 -0.056 0.000 2.644 122 Q HA 0.188 4.518 4.340 -0.017 0.000 0.245 122 Q C -1.345 174.684 176.000 0.048 0.000 1.064 122 Q CA -0.418 55.400 55.803 0.024 0.000 0.860 122 Q CB 1.023 29.761 28.738 0.001 0.000 1.145 122 Q HN 0.538 nan 8.270 nan 0.000 0.515 123 Y N 1.989 122.257 120.300 -0.054 0.000 2.637 123 Y HA 0.027 4.563 4.550 -0.024 0.000 0.350 123 Y C 0.028 175.960 175.900 0.053 0.000 1.069 123 Y CA 0.189 58.280 58.100 -0.015 0.000 1.397 123 Y CB 0.545 39.006 38.460 0.001 0.000 1.163 123 Y HN 0.209 nan 8.280 nan 0.000 0.527 124 T N 7.272 121.653 114.554 -0.289 0.000 2.902 124 T HA 0.070 4.410 4.350 -0.017 0.000 0.301 124 T C 0.028 174.497 174.700 -0.385 0.000 1.012 124 T CA -0.330 61.626 62.100 -0.242 0.000 1.151 124 T CB 0.168 68.914 68.868 -0.204 0.000 0.946 124 T HN 0.540 nan 8.240 nan 0.000 0.542 125 K N 2.696 123.031 120.400 -0.109 0.000 2.355 125 K HA 0.090 4.399 4.320 -0.017 0.000 0.270 125 K C 1.208 177.807 176.600 -0.001 0.000 1.003 125 K CA -0.112 56.205 56.287 0.049 0.000 0.957 125 K CB 0.601 33.126 32.500 0.041 0.000 0.939 125 K HN 0.659 nan 8.250 nan 0.000 0.482 126 Q N 0.814 120.686 119.800 0.120 0.000 2.353 126 Q HA 0.159 4.489 4.340 -0.017 0.000 0.240 126 Q C -0.373 175.697 176.000 0.115 0.000 0.868 126 Q CA 0.303 56.159 55.803 0.090 0.000 0.944 126 Q CB 0.605 29.423 28.738 0.133 0.000 1.104 126 Q HN 0.407 nan 8.270 nan 0.000 0.531 127 I N -0.212 120.459 120.570 0.168 0.000 2.619 127 I HA 0.212 4.372 4.170 -0.017 0.000 0.292 127 I C -0.490 175.717 176.117 0.151 0.000 1.100 127 I CA -0.297 61.089 61.300 0.142 0.000 1.043 127 I CB 2.450 40.544 38.000 0.157 0.000 1.239 127 I HN -0.203 nan 8.210 nan 0.000 0.420 128 S N 2.226 117.986 115.700 0.100 0.000 2.767 128 S HA 0.994 5.453 4.470 -0.017 0.000 0.300 128 S C -0.034 174.621 174.600 0.092 0.000 1.123 128 S CA -0.160 58.089 58.200 0.081 0.000 0.992 128 S CB 1.870 65.093 63.200 0.039 0.000 1.138 128 S HN 1.208 nan 8.310 nan 0.000 0.550 129 G N 0.082 108.930 108.800 0.081 0.000 2.392 129 G HA2 0.103 4.053 3.960 -0.017 0.000 0.677 129 G HA3 0.103 4.053 3.960 -0.017 0.000 0.677 129 G C -1.162 173.801 174.900 0.106 0.000 1.334 129 G CA -0.626 44.525 45.100 0.083 0.000 0.961 129 G HN 0.999 nan 8.290 nan 0.000 0.616 130 L N -1.461 119.816 121.223 0.090 0.000 2.418 130 L HA 0.863 5.193 4.340 -0.017 0.000 0.265 130 L C 0.236 177.170 176.870 0.107 0.000 1.143 130 L CA -0.656 54.242 54.840 0.097 0.000 0.809 130 L CB 1.116 43.218 42.059 0.072 0.000 1.124 130 L HN 0.519 nan 8.230 nan 0.000 0.456 131 T N 1.200 115.820 114.554 0.111 0.000 2.744 131 T HA 0.266 4.606 4.350 -0.017 0.000 0.291 131 T C 1.025 175.763 174.700 0.063 0.000 0.957 131 T CA -0.007 62.151 62.100 0.096 0.000 1.002 131 T CB 1.289 70.209 68.868 0.087 0.000 0.919 131 T HN 0.883 nan 8.240 nan 0.000 0.468 132 S N 1.286 117.024 115.700 0.064 0.000 2.526 132 S HA 0.284 4.744 4.470 -0.017 0.000 0.220 132 S C 0.719 175.324 174.600 0.008 0.000 1.017 132 S CA -0.406 57.814 58.200 0.032 0.000 0.930 132 S CB 0.210 63.429 63.200 0.032 0.000 0.856 132 S HN 0.704 nan 8.310 nan 0.000 0.497 133 S N 0.494 116.227 115.700 0.056 0.000 2.570 133 S HA 0.787 5.246 4.470 -0.017 0.000 0.270 133 S C -1.293 173.428 174.600 0.201 0.000 1.149 133 S CA -1.018 57.210 58.200 0.045 0.000 0.837 133 S CB 1.267 64.456 63.200 -0.018 0.000 1.124 133 S HN 0.282 nan 8.310 nan 0.000 0.465 134 L N 1.630 122.948 121.223 0.158 0.000 2.333 134 L HA 0.893 5.223 4.340 -0.017 0.000 0.263 134 L C -0.399 176.683 176.870 0.353 0.000 1.014 134 L CA -0.831 54.185 54.840 0.293 0.000 0.820 134 L CB 2.451 44.638 42.059 0.213 0.000 1.352 134 L HN 1.020 nan 8.230 nan 0.000 0.421 135 S N 0.053 116.022 115.700 0.448 0.000 2.546 135 S HA 0.588 5.048 4.470 -0.017 0.000 0.274 135 S C -1.569 173.228 174.600 0.328 0.000 1.121 135 S CA -0.664 57.768 58.200 0.386 0.000 0.887 135 S CB 1.974 65.474 63.200 0.501 0.000 1.094 135 S HN 0.526 nan 8.310 nan 0.000 0.474 136 Y N 2.756 123.144 120.300 0.146 0.000 2.447 136 Y HA 0.595 5.135 4.550 -0.016 0.000 0.325 136 Y C -1.527 174.434 175.900 0.102 0.000 0.976 136 Y CA -1.485 56.667 58.100 0.088 0.000 1.280 136 Y CB 0.465 38.990 38.460 0.108 0.000 1.104 136 Y HN 0.762 nan 8.280 nan 0.000 0.486 137 N N 4.538 123.211 118.700 -0.044 0.000 2.421 137 N HA 0.838 5.568 4.740 -0.017 0.000 0.285 137 N C -1.115 174.255 175.510 -0.233 0.000 1.027 137 N CA -0.042 52.933 53.050 -0.126 0.000 0.918 137 N CB 1.773 40.302 38.487 0.070 0.000 1.152 137 N HN 0.810 nan 8.380 nan 0.000 0.485 138 A N 0.281 122.929 122.820 -0.286 0.000 2.517 138 A HA 0.465 4.774 4.320 -0.017 0.000 0.296 138 A C -0.881 176.591 177.584 -0.187 0.000 0.983 138 A CA -0.752 51.153 52.037 -0.220 0.000 0.634 138 A CB 0.443 19.291 19.000 -0.253 0.000 1.341 138 A HN 0.425 nan 8.150 nan 0.000 0.438 139 T N -0.478 114.009 114.554 -0.111 0.000 2.943 139 T HA 0.439 4.779 4.350 -0.017 0.000 0.284 139 T C 1.123 175.787 174.700 -0.061 0.000 1.015 139 T CA 0.136 62.190 62.100 -0.076 0.000 1.042 139 T CB 0.884 69.722 68.868 -0.049 0.000 1.055 139 T HN 0.552 nan 8.240 nan 0.000 0.500 140 E N 1.052 121.231 120.200 -0.035 0.000 2.085 140 E HA -0.156 4.184 4.350 -0.017 0.000 0.194 140 E C 1.873 178.467 176.600 -0.009 0.000 0.994 140 E CA 1.221 57.617 56.400 -0.007 0.000 0.801 140 E CB 0.182 29.886 29.700 0.006 0.000 0.743 140 E HN 0.657 nan 8.360 nan 0.000 0.453 141 E N 0.122 120.311 120.200 -0.018 0.000 2.208 141 E HA -0.114 4.226 4.350 -0.017 0.000 0.193 141 E C 1.941 178.522 176.600 -0.033 0.000 0.988 141 E CA 1.498 57.885 56.400 -0.021 0.000 0.828 141 E CB -0.403 29.285 29.700 -0.019 0.000 0.763 141 E HN 0.322 nan 8.360 nan 0.000 0.478 142 T N -2.284 112.244 114.554 -0.043 0.000 3.022 142 T HA 0.128 4.467 4.350 -0.017 0.000 0.250 142 T C 1.103 175.755 174.700 -0.080 0.000 1.060 142 T CA -0.010 62.056 62.100 -0.056 0.000 1.013 142 T CB 0.204 69.041 68.868 -0.053 0.000 0.982 142 T HN 0.023 nan 8.240 nan 0.000 0.508 143 S N 1.368 117.025 115.700 -0.072 0.000 2.568 143 S HA 0.269 4.729 4.470 -0.017 0.000 0.282 143 S C 1.333 175.835 174.600 -0.162 0.000 1.338 143 S CA -0.593 57.551 58.200 -0.092 0.000 1.045 143 S CB 0.016 63.225 63.200 0.017 0.000 0.873 143 S HN 0.522 nan 8.310 nan 0.000 0.516 144 I N 0.593 120.941 120.570 -0.371 0.000 3.793 144 I HA 0.361 4.521 4.170 -0.017 0.000 0.315 144 I C -0.629 175.232 176.117 -0.426 0.000 1.275 144 I CA -0.113 60.883 61.300 -0.506 0.000 1.214 144 I CB -0.079 37.434 38.000 -0.812 0.000 1.018 144 I HN 0.226 nan 8.210 nan 0.000 0.439 145 F N 1.291 121.169 119.950 -0.120 0.000 2.613 145 F HA 0.536 5.050 4.527 -0.021 0.000 0.342 145 F C 1.028 176.826 175.800 -0.003 0.000 1.066 145 F CA -1.943 55.989 58.000 -0.114 0.000 1.002 145 F CB 0.987 39.872 39.000 -0.192 0.000 1.319 145 F HN -0.074 nan 8.300 nan 0.000 0.495 146 S N -1.171 114.645 115.700 0.192 0.000 2.580 146 S HA 0.074 4.534 4.470 -0.017 0.000 0.266 146 S C 1.264 175.988 174.600 0.208 0.000 1.354 146 S CA 0.112 58.389 58.200 0.128 0.000 1.008 146 S CB 0.488 63.722 63.200 0.057 0.000 0.898 146 S HN 0.828 nan 8.310 nan 0.000 0.555 147 T N -1.385 113.267 114.554 0.164 0.000 2.803 147 T HA -0.058 4.281 4.350 -0.017 0.000 0.269 147 T C 0.553 175.415 174.700 0.269 0.000 1.052 147 T CA 1.010 63.226 62.100 0.193 0.000 1.136 147 T CB -0.566 68.367 68.868 0.108 0.000 0.864 147 T HN 0.485 nan 8.240 nan 0.000 0.467 148 V N 1.695 121.719 119.914 0.183 0.000 2.483 148 V HA 0.546 4.656 4.120 -0.017 0.000 0.297 148 V C -0.454 175.668 176.094 0.046 0.000 1.027 148 V CA -1.051 61.345 62.300 0.160 0.000 0.855 148 V CB 1.991 33.876 31.823 0.103 0.000 0.995 148 V HN 0.215 nan 8.190 nan 0.000 0.424 149 V N 4.163 124.052 119.914 -0.042 0.000 2.427 149 V HA 0.388 4.498 4.120 -0.017 0.000 0.286 149 V C 0.167 176.271 176.094 0.018 0.000 1.034 149 V CA -0.541 61.657 62.300 -0.171 0.000 0.893 149 V CB 1.791 33.278 31.823 -0.560 0.000 0.982 149 V HN 0.950 nan 8.190 nan 0.000 0.452 150 E N 3.560 123.798 120.200 0.063 0.000 2.167 150 E HA 0.615 4.955 4.350 -0.017 0.000 0.284 150 E C -0.471 176.243 176.600 0.190 0.000 1.016 150 E CA -0.528 55.940 56.400 0.114 0.000 0.817 150 E CB 1.230 30.968 29.700 0.064 0.000 1.080 150 E HN 0.822 nan 8.360 nan 0.000 0.397 151 A N 4.314 127.217 122.820 0.139 0.000 2.303 151 A HA 0.510 4.820 4.320 -0.017 0.000 0.320 151 A C -0.966 176.651 177.584 0.054 0.000 1.192 151 A CA -0.656 51.379 52.037 -0.004 0.000 0.821 151 A CB 1.277 20.209 19.000 -0.114 0.000 1.188 151 A HN 0.433 nan 8.150 nan 0.000 0.492 152 V N 2.668 122.582 119.914 -0.001 0.000 2.448 152 V HA 0.644 4.754 4.120 -0.017 0.000 0.295 152 V C 0.343 176.307 176.094 -0.216 0.000 1.025 152 V CA -0.220 62.029 62.300 -0.084 0.000 0.859 152 V CB 1.786 33.606 31.823 -0.005 0.000 0.988 152 V HN 1.049 nan 8.190 nan 0.000 0.431 153 T N 1.454 115.860 114.554 -0.248 0.000 2.823 153 T HA 0.713 5.052 4.350 -0.017 0.000 0.279 153 T C -1.118 173.359 174.700 -0.372 0.000 0.998 153 T CA -0.555 61.425 62.100 -0.200 0.000 0.994 153 T CB 1.152 70.010 68.868 -0.017 0.000 0.960 153 T HN 0.359 nan 8.240 nan 0.000 0.448 154 Y N 2.094 122.384 120.300 -0.017 0.000 2.402 154 Y HA 0.526 5.067 4.550 -0.015 0.000 0.332 154 Y C 1.034 176.939 175.900 0.008 0.000 0.960 154 Y CA -0.746 57.352 58.100 -0.003 0.000 1.228 154 Y CB 1.501 39.954 38.460 -0.012 0.000 1.120 154 Y HN 0.997 nan 8.280 nan 0.000 0.491 155 T N -1.656 112.965 114.554 0.111 0.000 2.930 155 T HA 0.654 4.994 4.350 -0.017 0.000 0.290 155 T C 0.781 175.529 174.700 0.080 0.000 1.052 155 T CA -0.560 61.593 62.100 0.087 0.000 1.017 155 T CB 1.726 70.629 68.868 0.059 0.000 1.137 155 T HN 1.050 nan 8.240 nan 0.000 0.511 156 G N 0.250 109.093 108.800 0.070 0.000 2.147 156 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.244 156 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.244 156 G C 0.626 175.565 174.900 0.066 0.000 1.005 156 G CA 0.366 45.502 45.100 0.060 0.000 0.713 156 G HN 0.784 nan 8.290 nan 0.000 0.515 157 L N -0.470 120.801 121.223 0.080 0.000 2.072 157 L HA 0.248 4.578 4.340 -0.017 0.000 0.205 157 L C 2.437 179.349 176.870 0.069 0.000 1.079 157 L CA 1.167 56.056 54.840 0.081 0.000 0.752 157 L CB -0.909 41.210 42.059 0.100 0.000 0.906 157 L HN 0.542 nan 8.230 nan 0.000 0.436 158 A N 0.000 122.861 122.820 0.069 0.000 2.254 158 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 158 A CA 0.000 52.072 52.037 0.059 0.000 0.836 158 A CB 0.000 19.036 19.000 0.060 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486