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 3mjd_1_A DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAMF IEFALKNQVL KFGEFTLKSG RISPYFFNAG LFNTGAQLAT DATA SEQUENCE LADYYAQLII KSDVKYDILF GPAYKGIPLV AAISTVLALK YNIDMPYAFD DATA SEQUENCE RKEXXXXXXX GVFVGADMTN KKVLLIDDVM TAGTAFYESY NKLKIINAKI DATA SEQUENCE AGVVLSIDRQ EKAKDSDISA TKKISQDFNI PVLAVTNFES IFEYVKENLD DATA SEQUENCE ETMIDKFKQY RQKYGS 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.352 175.510 -0.264 0.000 1.280 -7 N CA 0.000 52.940 53.050 -0.184 0.000 0.885 -7 N CB 0.000 38.363 38.487 -0.207 0.000 1.341 -6 L N 2.588 123.687 121.223 -0.206 0.000 2.439 -6 L HA 0.441 4.781 4.340 0.000 0.000 0.261 -6 L C 0.094 176.816 176.870 -0.248 0.000 1.153 -6 L CA -0.509 54.237 54.840 -0.157 0.000 0.808 -6 L CB 0.356 42.374 42.059 -0.067 0.000 1.126 -6 L HN 0.521 nan 8.230 nan 0.000 0.460 -5 Y N 0.007 120.282 120.300 -0.043 0.000 2.408 -5 Y HA 0.307 4.857 4.550 0.000 0.000 0.324 -5 Y C 0.208 176.100 175.900 -0.014 0.000 1.302 -5 Y CA -0.299 57.712 58.100 -0.147 0.000 1.384 -5 Y CB 0.405 38.695 38.460 -0.283 0.000 1.367 -5 Y HN 0.346 nan 8.280 nan 0.000 0.525 -4 F N -0.403 119.645 119.950 0.163 0.000 3.067 -4 F HA -0.263 4.264 4.527 0.000 0.000 0.279 -4 F C -0.032 175.766 175.800 -0.004 0.000 0.945 -4 F CA -0.058 57.984 58.000 0.070 0.000 0.948 -4 F CB -1.638 37.400 39.000 0.063 0.000 0.898 -4 F HN 0.360 nan 8.300 nan 0.000 0.746 -3 Q N 0.005 119.847 119.800 0.070 0.000 2.214 -3 Q HA 0.866 5.206 4.340 0.000 0.000 0.251 -3 Q C 0.246 176.250 176.000 0.006 0.000 0.936 -3 Q CA -0.396 55.409 55.803 0.003 0.000 0.894 -3 Q CB 2.335 31.045 28.738 -0.047 0.000 1.252 -3 Q HN 0.298 nan 8.270 nan 0.000 0.448 -2 S N 0.281 115.971 115.700 -0.016 0.000 2.633 -2 S HA 0.221 4.691 4.470 0.000 0.000 0.271 -2 S C -0.288 174.312 174.600 -0.002 0.000 1.112 -2 S CA -0.777 57.427 58.200 0.007 0.000 0.828 -2 S CB 0.635 63.860 63.200 0.042 0.000 1.086 -2 S HN 0.678 nan 8.310 nan 0.000 0.461 -1 N N 0.441 119.160 118.700 0.030 0.000 2.230 -1 N HA 0.324 5.064 4.740 0.000 0.000 0.202 -1 N C 0.262 175.828 175.510 0.094 0.000 1.119 -1 N CA -0.109 52.969 53.050 0.047 0.000 0.851 -1 N CB 0.458 38.971 38.487 0.044 0.000 0.990 -1 N HN 0.685 nan 8.380 nan 0.000 0.497 0 A N 1.159 124.046 122.820 0.112 0.000 2.561 0 A HA 0.052 4.372 4.320 0.000 0.000 0.234 0 A C 0.620 178.358 177.584 0.256 0.000 1.055 0 A CA 0.296 52.434 52.037 0.168 0.000 0.756 0 A CB 0.213 19.323 19.000 0.183 0.000 0.986 0 A HN 0.126 nan 8.150 nan 0.000 0.505 1 M N 1.984 121.725 119.600 0.235 0.000 2.228 1 M HA 0.137 4.617 4.480 0.000 0.000 0.326 1 M C 0.981 177.431 176.300 0.249 0.000 1.122 1 M CA -0.249 55.209 55.300 0.264 0.000 1.161 1 M CB 0.144 32.856 32.600 0.186 0.000 1.437 1 M HN 0.875 nan 8.290 nan 0.000 0.465 2 F N 1.953 121.882 119.950 -0.036 0.000 2.126 2 F HA -0.196 4.331 4.527 0.000 0.000 0.299 2 F C 1.797 177.599 175.800 0.004 0.000 1.096 2 F CA 1.810 59.614 58.000 -0.326 0.000 1.255 2 F CB -0.132 38.471 39.000 -0.662 0.000 0.997 2 F HN 0.566 nan 8.300 nan 0.000 0.479 3 I N 0.131 120.656 120.570 -0.074 0.000 2.208 3 I HA -0.272 3.898 4.170 0.000 0.000 0.245 3 I C 2.300 178.281 176.117 -0.226 0.000 1.097 3 I CA 1.361 62.544 61.300 -0.195 0.000 1.363 3 I CB -0.489 37.429 38.000 -0.137 0.000 1.051 3 I HN 0.140 nan 8.210 nan 0.000 0.413 4 E N 0.292 120.449 120.200 -0.071 0.000 2.150 4 E HA -0.225 4.125 4.350 0.000 0.000 0.193 4 E C 1.992 178.611 176.600 0.032 0.000 0.985 4 E CA 1.152 57.551 56.400 -0.001 0.000 0.814 4 E CB -0.350 29.411 29.700 0.101 0.000 0.752 4 E HN 0.470 nan 8.360 nan 0.000 0.466 5 F N 1.642 121.527 119.950 -0.108 0.000 2.186 5 F HA -0.086 4.441 4.527 0.000 0.000 0.299 5 F C 2.176 177.933 175.800 -0.072 0.000 1.090 5 F CA 1.359 59.328 58.000 -0.051 0.000 1.307 5 F CB -0.281 38.719 39.000 0.001 0.000 1.019 5 F HN -0.043 nan 8.300 nan 0.000 0.489 6 A N 0.765 123.320 122.820 -0.442 0.000 1.898 6 A HA -0.074 4.246 4.320 0.000 0.000 0.216 6 A C 2.307 179.653 177.584 -0.397 0.000 1.181 6 A CA 1.620 53.350 52.037 -0.512 0.000 0.620 6 A CB -1.150 17.518 19.000 -0.553 0.000 0.819 6 A HN 0.487 nan 8.150 nan 0.000 0.442 7 L N -0.476 120.579 121.223 -0.281 0.000 2.017 7 L HA -0.208 4.132 4.340 0.000 0.000 0.208 7 L C 2.644 179.427 176.870 -0.146 0.000 1.073 7 L CA 1.987 56.712 54.840 -0.191 0.000 0.745 7 L CB -0.386 41.599 42.059 -0.123 0.000 0.894 7 L HN 0.470 nan 8.230 nan 0.000 0.432 8 K N 0.599 120.929 120.400 -0.116 0.000 2.147 8 K HA -0.174 4.146 4.320 0.000 0.000 0.205 8 K C 1.109 177.640 176.600 -0.115 0.000 1.049 8 K CA 1.815 58.062 56.287 -0.066 0.000 0.936 8 K CB -0.026 32.479 32.500 0.008 0.000 0.722 8 K HN 0.363 nan 8.250 nan 0.000 0.446 9 N N 0.622 119.186 118.700 -0.228 0.000 2.268 9 N HA 0.044 4.785 4.740 0.000 0.000 0.204 9 N C -0.771 174.542 175.510 -0.328 0.000 1.124 9 N CA -0.059 52.832 53.050 -0.266 0.000 0.838 9 N CB 0.677 38.967 38.487 -0.329 0.000 0.994 9 N HN 0.151 nan 8.380 nan 0.000 0.489 10 Q N -1.478 118.156 119.800 -0.277 0.000 2.481 10 Q HA -0.201 4.139 4.340 0.000 0.000 0.258 10 Q C 0.594 176.414 176.000 -0.300 0.000 0.961 10 Q CA 0.225 55.881 55.803 -0.245 0.000 1.121 10 Q CB -1.953 26.670 28.738 -0.191 0.000 1.503 10 Q HN 0.262 nan 8.270 nan 0.000 0.544 11 V N -0.546 119.062 119.914 -0.509 0.000 2.649 11 V HA -0.010 4.110 4.120 0.000 0.000 0.248 11 V C 0.722 176.503 176.094 -0.521 0.000 1.054 11 V CA 1.512 63.393 62.300 -0.698 0.000 1.073 11 V CB 0.116 31.151 31.823 -1.314 0.000 0.699 11 V HN 0.356 nan 8.190 nan 0.000 0.463 12 L N 0.979 121.990 121.223 -0.354 0.000 2.322 12 L HA 0.566 4.906 4.340 0.000 0.000 0.281 12 L C -0.582 176.137 176.870 -0.251 0.000 1.014 12 L CA -0.041 54.667 54.840 -0.220 0.000 0.815 12 L CB 1.305 43.243 42.059 -0.201 0.000 1.247 12 L HN 0.025 nan 8.230 nan 0.000 0.421 13 K N 4.478 124.734 120.400 -0.240 0.000 2.502 13 K HA 0.564 4.884 4.320 0.000 0.000 0.257 13 K C -1.669 174.823 176.600 -0.180 0.000 0.938 13 K CA -0.489 55.692 56.287 -0.176 0.000 0.819 13 K CB 2.181 34.668 32.500 -0.023 0.000 1.333 13 K HN 0.278 nan 8.250 nan 0.000 0.434 14 F N 0.365 120.522 119.950 0.346 0.000 2.469 14 F HA 0.682 5.209 4.527 0.000 0.000 0.332 14 F C 0.979 177.045 175.800 0.443 0.000 1.103 14 F CA 0.016 58.281 58.000 0.442 0.000 0.979 14 F CB 2.074 41.271 39.000 0.329 0.000 1.137 14 F HN 0.792 nan 8.300 nan 0.000 0.463 15 G N 2.071 111.244 108.800 0.620 0.000 2.601 15 G HA2 0.299 4.259 3.960 0.000 0.000 0.080 15 G HA3 0.299 4.259 3.960 0.000 0.000 0.080 15 G C -1.712 173.185 174.900 -0.005 0.000 1.046 15 G CA -0.654 44.557 45.100 0.185 0.000 1.143 15 G HN 0.513 nan 8.290 nan 0.000 0.507 16 E N -0.234 119.675 120.200 -0.485 0.000 2.244 16 E HA 0.690 5.040 4.350 0.000 0.000 0.260 16 E C -1.952 174.231 176.600 -0.695 0.000 0.884 16 E CA -0.569 55.625 56.400 -0.344 0.000 0.777 16 E CB 1.124 30.700 29.700 -0.206 0.000 1.197 16 E HN 0.279 nan 8.360 nan 0.000 0.416 17 F N 2.437 122.388 119.950 0.002 0.000 2.553 17 F HA 0.312 4.839 4.527 0.000 0.000 0.335 17 F C -0.095 175.694 175.800 -0.019 0.000 1.148 17 F CA -0.818 57.179 58.000 -0.005 0.000 0.963 17 F CB 2.241 41.250 39.000 0.015 0.000 1.217 17 F HN 0.183 nan 8.300 nan 0.000 0.441 18 T N 5.216 119.834 114.554 0.108 0.000 2.738 18 T HA 0.360 4.710 4.350 0.000 0.000 0.293 18 T C 0.582 175.325 174.700 0.072 0.000 0.913 18 T CA -0.302 61.840 62.100 0.071 0.000 1.103 18 T CB 0.012 68.903 68.868 0.038 0.000 0.880 18 T HN 0.300 nan 8.240 nan 0.000 0.526 19 L N 3.246 124.493 121.223 0.039 0.000 2.476 19 L HA 0.215 4.555 4.340 0.000 0.000 0.264 19 L C 1.995 178.867 176.870 0.003 0.000 1.224 19 L CA -0.480 54.364 54.840 0.006 0.000 0.821 19 L CB 0.305 42.339 42.059 -0.043 0.000 1.101 19 L HN 0.657 nan 8.230 nan 0.000 0.488 20 K N 0.471 120.869 120.400 -0.003 0.000 2.160 20 K HA -0.167 4.153 4.320 0.000 0.000 0.206 20 K C 1.980 178.575 176.600 -0.010 0.000 1.047 20 K CA 1.757 58.042 56.287 -0.002 0.000 0.930 20 K CB -0.140 32.358 32.500 -0.005 0.000 0.720 20 K HN 0.768 nan 8.250 nan 0.000 0.450 21 S N -0.908 114.777 115.700 -0.025 0.000 2.515 21 S HA 0.040 4.511 4.470 0.000 0.000 0.231 21 S C 1.525 176.111 174.600 -0.024 0.000 0.987 21 S CA 0.749 58.930 58.200 -0.031 0.000 0.936 21 S CB 0.224 63.388 63.200 -0.060 0.000 0.766 21 S HN 0.487 nan 8.310 nan 0.000 0.528 22 G N 1.154 109.944 108.800 -0.015 0.000 2.232 22 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 22 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 22 G C 0.159 175.063 174.900 0.007 0.000 0.996 22 G CA -0.261 44.841 45.100 0.003 0.000 0.626 22 G HN 0.568 nan 8.290 nan 0.000 0.509 23 R N 0.438 120.907 120.500 -0.052 0.000 2.570 23 R HA 0.408 4.748 4.340 0.000 0.000 0.277 23 R C 0.239 176.571 176.300 0.054 0.000 1.039 23 R CA 0.290 56.338 56.100 -0.088 0.000 1.065 23 R CB 0.447 30.504 30.300 -0.404 0.000 0.964 23 R HN 0.351 nan 8.270 nan 0.000 0.428 24 I N 1.782 122.458 120.570 0.177 0.000 2.306 24 I HA 0.078 4.248 4.170 0.000 0.000 0.288 24 I C 0.397 176.642 176.117 0.214 0.000 1.036 24 I CA -0.145 61.253 61.300 0.164 0.000 1.221 24 I CB 1.463 39.546 38.000 0.139 0.000 1.385 24 I HN 0.462 nan 8.210 nan 0.000 0.472 25 S N 8.018 123.733 115.700 0.025 0.000 2.508 25 S HA 0.445 4.915 4.470 0.000 0.000 0.284 25 S C -1.505 173.026 174.600 -0.115 0.000 1.192 25 S CA -1.560 56.438 58.200 -0.336 0.000 1.070 25 S CB 1.225 64.135 63.200 -0.483 0.000 1.004 25 S HN 0.444 nan 8.310 nan 0.000 0.493 26 P HA 0.134 nan 4.420 nan 0.000 0.249 26 P C -0.676 176.891 177.300 0.445 0.000 1.229 26 P CA 0.324 63.483 63.100 0.099 0.000 0.788 26 P CB -0.424 31.225 31.700 -0.084 0.000 1.072 27 Y N -2.413 117.971 120.300 0.140 0.000 2.588 27 Y HA 0.705 5.255 4.550 0.000 0.000 0.343 27 Y C -1.706 174.098 175.900 -0.161 0.000 1.065 27 Y CA -2.168 56.019 58.100 0.144 0.000 1.038 27 Y CB 0.870 39.436 38.460 0.176 0.000 1.297 27 Y HN -0.245 nan 8.280 nan 0.000 0.467 28 F N 4.001 123.544 119.950 -0.679 0.000 2.495 28 F HA 0.741 5.268 4.527 0.000 0.000 0.327 28 F C -2.123 173.479 175.800 -0.330 0.000 1.103 28 F CA -1.643 55.807 58.000 -0.916 0.000 0.949 28 F CB 1.421 39.455 39.000 -1.610 0.000 1.142 28 F HN 0.583 nan 8.300 nan 0.000 0.457 29 F N 6.689 125.999 119.950 -1.066 0.000 2.585 29 F HA 0.439 4.966 4.527 0.000 0.000 0.319 29 F C -1.637 173.650 175.800 -0.855 0.000 1.165 29 F CA -0.482 57.105 58.000 -0.688 0.000 0.949 29 F CB 1.121 40.023 39.000 -0.165 0.000 1.218 29 F HN 0.527 nan 8.300 nan 0.000 0.453 30 N N 4.193 122.148 118.700 -1.241 0.000 2.664 30 N HA 0.361 5.101 4.740 0.000 0.000 0.268 30 N C -0.131 174.949 175.510 -0.717 0.000 1.222 30 N CA 0.255 52.839 53.050 -0.777 0.000 0.805 30 N CB 1.661 39.795 38.487 -0.588 0.000 1.399 30 N HN 0.686 nan 8.380 nan 0.000 0.547 31 A N 1.859 124.363 122.820 -0.526 0.000 2.172 31 A HA 0.105 4.425 4.320 0.000 0.000 0.216 31 A C 1.848 179.396 177.584 -0.061 0.000 1.154 31 A CA 1.428 53.336 52.037 -0.214 0.000 0.701 31 A CB -0.579 18.587 19.000 0.277 0.000 0.789 31 A HN 0.647 nan 8.150 nan 0.000 0.465 32 G N -0.064 108.669 108.800 -0.112 0.000 2.470 32 G HA2 -0.145 3.816 3.960 0.000 0.000 0.220 32 G HA3 -0.145 3.816 3.960 0.000 0.000 0.220 32 G C 1.295 176.140 174.900 -0.092 0.000 1.121 32 G CA 0.856 45.922 45.100 -0.056 0.000 0.766 32 G HN 0.496 nan 8.290 nan 0.000 0.553 33 L N -0.235 120.848 121.223 -0.234 0.000 2.551 33 L HA 0.188 4.528 4.340 0.000 0.000 0.228 33 L C 0.443 177.174 176.870 -0.232 0.000 1.153 33 L CA -0.245 54.444 54.840 -0.252 0.000 0.851 33 L CB -0.136 41.735 42.059 -0.315 0.000 0.959 33 L HN 0.041 nan 8.230 nan 0.000 0.451 34 F N 1.771 121.665 119.950 -0.094 0.000 2.661 34 F HA 0.058 4.585 4.527 0.000 0.000 0.356 34 F C 1.094 176.878 175.800 -0.026 0.000 1.244 34 F CA -0.689 57.278 58.000 -0.055 0.000 1.290 34 F CB -0.688 38.332 39.000 0.033 0.000 1.677 34 F HN 0.209 nan 8.300 nan 0.000 0.649 35 N N -0.788 117.970 118.700 0.096 0.000 2.273 35 N HA 0.059 4.800 4.740 0.000 0.000 0.231 35 N C -0.030 175.494 175.510 0.023 0.000 1.134 35 N CA -0.155 52.920 53.050 0.042 0.000 0.856 35 N CB -0.169 38.318 38.487 -0.001 0.000 1.068 35 N HN 0.295 nan 8.380 nan 0.000 0.510 36 T N -6.106 108.467 114.554 0.032 0.000 2.916 36 T HA 0.617 4.967 4.350 0.000 0.000 0.292 36 T C 1.200 175.885 174.700 -0.025 0.000 1.064 36 T CA -0.444 61.652 62.100 -0.007 0.000 1.011 36 T CB 1.457 70.312 68.868 -0.022 0.000 1.152 36 T HN -0.042 nan 8.240 nan 0.000 0.510 37 G N 0.379 109.143 108.800 -0.060 0.000 2.440 37 G HA2 -0.029 3.932 3.960 0.000 0.000 0.218 37 G HA3 -0.029 3.932 3.960 0.000 0.000 0.218 37 G C 1.668 176.474 174.900 -0.158 0.000 1.154 37 G CA 0.930 45.981 45.100 -0.082 0.000 0.767 37 G HN 1.176 nan 8.290 nan 0.000 0.552 38 A N 0.198 122.826 122.820 -0.320 0.000 1.930 38 A HA -0.044 4.276 4.320 0.000 0.000 0.217 38 A C 2.344 179.787 177.584 -0.236 0.000 1.175 38 A CA 1.862 53.538 52.037 -0.602 0.000 0.627 38 A CB -0.334 17.843 19.000 -1.372 0.000 0.815 38 A HN 0.477 nan 8.150 nan 0.000 0.443 39 Q N -1.177 118.597 119.800 -0.043 0.000 2.049 39 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 39 Q C 2.099 178.157 176.000 0.097 0.000 0.971 39 Q CA 1.330 57.251 55.803 0.197 0.000 0.833 39 Q CB -0.314 28.602 28.738 0.297 0.000 0.896 39 Q HN 0.568 nan 8.270 nan 0.000 0.434 40 L N 0.851 122.105 121.223 0.051 0.000 2.046 40 L HA -0.091 4.249 4.340 0.000 0.000 0.208 40 L C 2.150 179.012 176.870 -0.012 0.000 1.077 40 L CA 2.021 56.879 54.840 0.029 0.000 0.747 40 L CB -0.812 41.257 42.059 0.017 0.000 0.896 40 L HN 0.117 nan 8.230 nan 0.000 0.432 41 A N -1.493 121.301 122.820 -0.042 0.000 1.902 41 A HA -0.196 4.124 4.320 0.000 0.000 0.217 41 A C 2.250 179.794 177.584 -0.066 0.000 1.181 41 A CA 2.326 54.335 52.037 -0.046 0.000 0.623 41 A CB -1.192 17.777 19.000 -0.052 0.000 0.818 41 A HN 0.519 nan 8.150 nan 0.000 0.443 42 T N -0.008 114.472 114.554 -0.124 0.000 2.777 42 T HA -0.092 4.258 4.350 0.000 0.000 0.266 42 T C 1.840 176.462 174.700 -0.130 0.000 1.040 42 T CA 1.342 63.279 62.100 -0.271 0.000 1.141 42 T CB -0.365 68.145 68.868 -0.598 0.000 0.868 42 T HN 0.308 nan 8.240 nan 0.000 0.444 43 L N 1.773 122.994 121.223 -0.003 0.000 2.012 43 L HA -0.000 4.340 4.340 0.000 0.000 0.210 43 L C 2.627 179.675 176.870 0.296 0.000 1.073 43 L CA 2.025 56.997 54.840 0.220 0.000 0.748 43 L CB -1.061 41.055 42.059 0.096 0.000 0.891 43 L HN 0.231 nan 8.230 nan 0.000 0.431 44 A N -1.049 121.841 122.820 0.117 0.000 1.940 44 A HA -0.270 4.050 4.320 0.000 0.000 0.219 44 A C 2.131 179.786 177.584 0.119 0.000 1.176 44 A CA 1.869 53.947 52.037 0.070 0.000 0.631 44 A CB -0.936 18.055 19.000 -0.016 0.000 0.814 44 A HN 0.589 nan 8.150 nan 0.000 0.446 45 D N -1.554 118.877 120.400 0.051 0.000 2.144 45 D HA -0.149 4.491 4.640 0.000 0.000 0.199 45 D C 1.616 177.899 176.300 -0.028 0.000 0.984 45 D CA 1.218 55.223 54.000 0.010 0.000 0.834 45 D CB -0.258 40.473 40.800 -0.114 0.000 0.955 45 D HN 0.531 nan 8.370 nan 0.000 0.465 46 Y N -0.577 119.760 120.300 0.061 0.000 2.181 46 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 46 Y C 2.282 178.179 175.900 -0.005 0.000 1.146 46 Y CA 1.224 59.330 58.100 0.009 0.000 1.164 46 Y CB -0.755 37.681 38.460 -0.040 0.000 0.982 46 Y HN 0.110 nan 8.280 nan 0.000 0.515 47 Y N -1.055 119.291 120.300 0.075 0.000 2.145 47 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 47 Y C 2.583 178.468 175.900 -0.024 0.000 1.145 47 Y CA 1.023 59.129 58.100 0.010 0.000 1.148 47 Y CB -0.711 37.755 38.460 0.010 0.000 0.981 47 Y HN 0.081 nan 8.280 nan 0.000 0.507 48 A N 0.115 123.020 122.820 0.142 0.000 1.917 48 A HA -0.320 4.000 4.320 0.000 0.000 0.219 48 A C 2.046 179.557 177.584 -0.122 0.000 1.182 48 A CA 2.168 54.203 52.037 -0.003 0.000 0.633 48 A CB -0.768 18.228 19.000 -0.006 0.000 0.819 48 A HN 0.579 nan 8.150 nan 0.000 0.448 49 Q N -0.593 119.143 119.800 -0.106 0.000 2.079 49 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 49 Q C 2.111 178.070 176.000 -0.067 0.000 0.974 49 Q CA 1.288 57.015 55.803 -0.127 0.000 0.840 49 Q CB -0.312 28.392 28.738 -0.057 0.000 0.898 49 Q HN 0.681 nan 8.270 nan 0.000 0.430 50 L N 0.283 121.486 121.223 -0.032 0.000 2.046 50 L HA -0.217 4.123 4.340 0.000 0.000 0.208 50 L C 2.306 179.161 176.870 -0.025 0.000 1.077 50 L CA 1.097 55.916 54.840 -0.034 0.000 0.747 50 L CB -0.350 41.672 42.059 -0.061 0.000 0.896 50 L HN 0.276 nan 8.230 nan 0.000 0.432 51 I N -0.312 120.247 120.570 -0.018 0.000 2.202 51 I HA -0.313 3.858 4.170 0.000 0.000 0.242 51 I C 2.414 178.546 176.117 0.025 0.000 1.091 51 I CA 1.422 62.720 61.300 -0.002 0.000 1.368 51 I CB -0.169 37.834 38.000 0.003 0.000 1.058 51 I HN 0.156 nan 8.210 nan 0.000 0.410 52 I N 0.740 121.287 120.570 -0.039 0.000 2.208 52 I HA -0.299 3.871 4.170 0.000 0.000 0.245 52 I C 2.111 178.215 176.117 -0.021 0.000 1.097 52 I CA 1.597 62.863 61.300 -0.056 0.000 1.363 52 I CB -0.311 37.574 38.000 -0.193 0.000 1.051 52 I HN 0.168 nan 8.210 nan 0.000 0.413 53 K N 0.501 120.886 120.400 -0.024 0.000 2.486 53 K HA 0.017 4.337 4.320 0.000 0.000 0.194 53 K C 0.833 177.441 176.600 0.014 0.000 1.033 53 K CA 0.199 56.483 56.287 -0.006 0.000 1.004 53 K CB -0.011 32.483 32.500 -0.010 0.000 0.798 53 K HN 0.352 nan 8.250 nan 0.000 0.495 54 S N 0.417 116.135 115.700 0.031 0.000 2.610 54 S HA 0.159 4.629 4.470 0.000 0.000 0.273 54 S C 0.029 174.671 174.600 0.069 0.000 1.274 54 S CA -0.777 57.450 58.200 0.045 0.000 1.023 54 S CB 1.374 64.602 63.200 0.046 0.000 0.962 54 S HN -0.044 nan 8.310 nan 0.000 0.523 55 D N 1.150 121.586 120.400 0.059 0.000 2.427 55 D HA 0.233 4.873 4.640 0.000 0.000 0.224 55 D C -0.220 176.129 176.300 0.082 0.000 1.157 55 D CA -0.093 53.943 54.000 0.059 0.000 0.828 55 D CB 0.124 40.946 40.800 0.037 0.000 0.974 55 D HN 0.369 nan 8.370 nan 0.000 0.498 56 V N 1.224 121.211 119.914 0.122 0.000 2.637 56 V HA 0.023 4.143 4.120 0.000 0.000 0.296 56 V C 0.796 177.028 176.094 0.230 0.000 1.046 56 V CA -0.158 62.234 62.300 0.154 0.000 1.066 56 V CB 0.862 32.770 31.823 0.142 0.000 0.968 56 V HN -0.045 nan 8.190 nan 0.000 0.483 57 K N 5.861 126.357 120.400 0.160 0.000 2.262 57 K HA 0.521 4.841 4.320 0.000 0.000 0.282 57 K C -0.878 175.822 176.600 0.168 0.000 1.066 57 K CA -0.210 56.134 56.287 0.095 0.000 0.901 57 K CB 0.741 33.264 32.500 0.038 0.000 1.089 57 K HN 0.741 nan 8.250 nan 0.000 0.476 58 Y N -0.749 119.555 120.300 0.007 0.000 2.625 58 Y HA 0.373 4.923 4.550 0.000 0.000 0.338 58 Y C -0.424 175.473 175.900 -0.004 0.000 1.123 58 Y CA -1.073 57.030 58.100 0.005 0.000 1.046 58 Y CB 1.250 39.722 38.460 0.019 0.000 1.299 58 Y HN 0.300 nan 8.280 nan 0.000 0.464 59 D N 0.962 121.371 120.400 0.015 0.000 2.514 59 D HA 0.284 4.924 4.640 0.000 0.000 0.249 59 D C -0.005 176.324 176.300 0.049 0.000 1.036 59 D CA 0.948 54.909 54.000 -0.064 0.000 0.911 59 D CB 1.514 42.289 40.800 -0.042 0.000 1.145 59 D HN 0.498 nan 8.370 nan 0.000 0.495 60 I N 1.125 121.811 120.570 0.193 0.000 2.769 60 I HA 0.234 4.404 4.170 0.000 0.000 0.298 60 I C -0.789 175.463 176.117 0.226 0.000 1.128 60 I CA -0.813 60.582 61.300 0.159 0.000 1.031 60 I CB 3.101 41.120 38.000 0.031 0.000 1.235 60 I HN -0.332 nan 8.210 nan 0.000 0.423 61 L N 4.664 125.998 121.223 0.186 0.000 2.265 61 L HA 0.368 4.708 4.340 0.000 0.000 0.288 61 L C -0.903 176.066 176.870 0.165 0.000 1.058 61 L CA -0.263 54.660 54.840 0.139 0.000 0.809 61 L CB 0.771 42.902 42.059 0.120 0.000 1.179 61 L HN 0.403 nan 8.230 nan 0.000 0.429 62 F N 2.552 122.505 119.950 0.005 0.000 2.426 62 F HA 0.653 5.180 4.527 0.000 0.000 0.348 62 F C 0.381 176.229 175.800 0.081 0.000 1.124 62 F CA -0.842 57.164 58.000 0.010 0.000 1.008 62 F CB 1.555 40.529 39.000 -0.043 0.000 1.139 62 F HN 0.327 nan 8.300 nan 0.000 0.452 63 G N 7.526 116.026 108.800 -0.500 0.000 2.603 63 G HA2 0.468 4.428 3.960 0.000 0.000 0.324 63 G HA3 0.468 4.428 3.960 0.000 0.000 0.324 63 G C -3.084 171.423 174.900 -0.655 0.000 1.178 63 G CA -1.608 43.269 45.100 -0.372 0.000 1.023 63 G HN 0.445 nan 8.290 nan 0.000 0.482 64 P HA 0.304 nan 4.420 nan 0.000 0.275 64 P C 0.218 177.384 177.300 -0.224 0.000 1.228 64 P CA -0.133 62.703 63.100 -0.441 0.000 0.786 64 P CB 1.456 33.065 31.700 -0.151 0.000 0.927 65 A N 2.553 125.243 122.820 -0.217 0.000 2.425 65 A HA 0.154 4.474 4.320 0.000 0.000 0.249 65 A C 0.211 177.671 177.584 -0.208 0.000 1.084 65 A CA 0.140 51.957 52.037 -0.366 0.000 0.781 65 A CB -0.421 18.164 19.000 -0.691 0.000 1.019 65 A HN 0.576 nan 8.150 nan 0.000 0.490 66 Y N 0.715 120.996 120.300 -0.033 0.000 2.522 66 Y HA 0.072 4.623 4.550 0.000 0.000 0.277 66 Y C 2.089 177.939 175.900 -0.083 0.000 1.104 66 Y CA 1.069 59.132 58.100 -0.063 0.000 1.260 66 Y CB 0.207 38.638 38.460 -0.048 0.000 1.151 66 Y HN 0.693 nan 8.280 nan 0.000 0.539 67 K N -0.301 120.155 120.400 0.093 0.000 2.217 67 K HA -0.042 4.278 4.320 0.000 0.000 0.202 67 K C 2.203 178.785 176.600 -0.030 0.000 1.051 67 K CA 1.004 57.312 56.287 0.034 0.000 0.952 67 K CB -0.340 32.193 32.500 0.054 0.000 0.736 67 K HN 0.356 nan 8.250 nan 0.000 0.453 68 G N 1.362 110.125 108.800 -0.061 0.000 2.448 68 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 68 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 68 G C 1.451 176.271 174.900 -0.132 0.000 1.135 68 G CA 0.288 45.325 45.100 -0.104 0.000 0.784 68 G HN 0.099 nan 8.290 nan 0.000 0.543 69 I N 1.667 122.118 120.570 -0.199 0.000 2.113 69 I HA -0.101 4.069 4.170 0.000 0.000 0.238 69 I C 0.113 176.012 176.117 -0.364 0.000 1.070 69 I CA 1.165 62.210 61.300 -0.425 0.000 1.332 69 I CB -0.969 36.672 38.000 -0.598 0.000 1.044 69 I HN 0.123 nan 8.210 nan 0.000 0.402 70 P HA -0.137 nan 4.420 nan 0.000 0.218 70 P C 1.996 179.207 177.300 -0.149 0.000 1.149 70 P CA 1.528 64.521 63.100 -0.179 0.000 0.817 70 P CB -0.041 31.591 31.700 -0.113 0.000 0.785 71 L N -0.843 120.284 121.223 -0.159 0.000 2.017 71 L HA -0.123 4.217 4.340 0.000 0.000 0.208 71 L C 2.683 179.437 176.870 -0.194 0.000 1.073 71 L CA 1.277 55.978 54.840 -0.232 0.000 0.745 71 L CB -1.064 40.792 42.059 -0.338 0.000 0.894 71 L HN -0.169 nan 8.230 nan 0.000 0.432 72 V N -0.137 119.720 119.914 -0.094 0.000 2.427 72 V HA -0.241 3.879 4.120 0.000 0.000 0.248 72 V C 2.707 178.780 176.094 -0.035 0.000 1.051 72 V CA 1.634 63.932 62.300 -0.003 0.000 1.048 72 V CB -0.744 31.171 31.823 0.154 0.000 0.666 72 V HN 0.462 nan 8.190 nan 0.000 0.456 73 A N 0.142 122.939 122.820 -0.037 0.000 1.877 73 A HA -0.142 4.178 4.320 0.000 0.000 0.216 73 A C 2.422 179.936 177.584 -0.117 0.000 1.186 73 A CA 2.199 54.156 52.037 -0.132 0.000 0.620 73 A CB -0.800 18.122 19.000 -0.130 0.000 0.822 73 A HN 0.559 nan 8.150 nan 0.000 0.443 74 A N -0.270 122.492 122.820 -0.097 0.000 1.898 74 A HA -0.029 4.291 4.320 0.000 0.000 0.216 74 A C 2.125 179.679 177.584 -0.048 0.000 1.181 74 A CA 1.447 53.442 52.037 -0.070 0.000 0.620 74 A CB -0.583 18.373 19.000 -0.073 0.000 0.819 74 A HN 0.490 nan 8.150 nan 0.000 0.442 75 I N -0.235 120.295 120.570 -0.067 0.000 2.226 75 I HA -0.221 3.949 4.170 0.000 0.000 0.245 75 I C 2.636 178.765 176.117 0.019 0.000 1.100 75 I CA 1.462 62.748 61.300 -0.023 0.000 1.374 75 I CB -0.245 37.725 38.000 -0.049 0.000 1.057 75 I HN 0.216 nan 8.210 nan 0.000 0.413 76 S N 0.027 115.725 115.700 -0.004 0.000 2.382 76 S HA -0.158 4.313 4.470 0.000 0.000 0.228 76 S C 2.043 176.669 174.600 0.044 0.000 1.027 76 S CA 1.824 60.044 58.200 0.034 0.000 0.991 76 S CB -0.335 62.859 63.200 -0.009 0.000 0.823 76 S HN 0.467 nan 8.310 nan 0.000 0.469 77 T N 2.086 116.645 114.554 0.008 0.000 2.708 77 T HA -0.052 4.298 4.350 0.000 0.000 0.266 77 T C 1.963 176.692 174.700 0.049 0.000 1.037 77 T CA 1.250 63.364 62.100 0.024 0.000 1.146 77 T CB -0.449 68.419 68.868 0.001 0.000 0.865 77 T HN 0.188 nan 8.240 nan 0.000 0.435 78 V N 1.573 121.521 119.914 0.057 0.000 2.343 78 V HA -0.127 3.993 4.120 0.000 0.000 0.247 78 V C 2.495 178.698 176.094 0.180 0.000 1.051 78 V CA 1.426 63.782 62.300 0.094 0.000 1.036 78 V CB -0.723 31.165 31.823 0.108 0.000 0.654 78 V HN 0.425 nan 8.190 nan 0.000 0.451 79 L N -0.123 121.216 121.223 0.193 0.000 2.042 79 L HA -0.190 4.150 4.340 0.000 0.000 0.210 79 L C 2.691 179.676 176.870 0.192 0.000 1.076 79 L CA 1.691 56.679 54.840 0.247 0.000 0.749 79 L CB -0.729 41.419 42.059 0.148 0.000 0.893 79 L HN 0.376 nan 8.230 nan 0.000 0.432 80 A N -0.405 122.488 122.820 0.121 0.000 1.854 80 A HA -0.178 4.143 4.320 0.000 0.000 0.214 80 A C 2.161 179.778 177.584 0.055 0.000 1.192 80 A CA 1.361 53.449 52.037 0.085 0.000 0.611 80 A CB -0.692 18.352 19.000 0.074 0.000 0.832 80 A HN 0.265 nan 8.150 nan 0.000 0.442 81 L N -0.479 120.768 121.223 0.039 0.000 2.056 81 L HA -0.062 4.278 4.340 0.000 0.000 0.207 81 L C 2.354 179.192 176.870 -0.054 0.000 1.078 81 L CA 2.538 57.380 54.840 0.003 0.000 0.749 81 L CB -0.278 41.787 42.059 0.009 0.000 0.901 81 L HN 0.496 nan 8.230 nan 0.000 0.433 82 K N -2.675 117.659 120.400 -0.111 0.000 2.244 82 K HA -0.035 4.285 4.320 0.000 0.000 0.200 82 K C 1.302 177.629 176.600 -0.454 0.000 1.052 82 K CA 0.617 56.698 56.287 -0.344 0.000 0.980 82 K CB 0.074 32.232 32.500 -0.569 0.000 0.838 82 K HN 0.266 nan 8.250 nan 0.000 0.481 83 Y N 0.448 120.750 120.300 0.003 0.000 2.467 83 Y HA 0.243 4.793 4.550 0.000 0.000 0.250 83 Y C 0.210 176.116 175.900 0.010 0.000 1.155 83 Y CA -0.400 57.703 58.100 0.005 0.000 1.249 83 Y CB 0.516 38.982 38.460 0.010 0.000 1.146 83 Y HN 0.126 nan 8.280 nan 0.000 0.524 84 N N 1.157 119.921 118.700 0.106 0.000 2.735 84 N HA -0.223 4.517 4.740 0.000 0.000 0.248 84 N C -0.967 174.594 175.510 0.086 0.000 1.083 84 N CA 0.515 53.609 53.050 0.073 0.000 0.703 84 N CB -1.378 37.137 38.487 0.047 0.000 1.005 84 N HN 0.416 nan 8.380 nan 0.000 0.550 85 I N 0.239 120.877 120.570 0.113 0.000 2.378 85 I HA 0.179 4.349 4.170 0.000 0.000 0.291 85 I C 0.087 176.255 176.117 0.084 0.000 0.992 85 I CA -0.806 60.549 61.300 0.091 0.000 1.154 85 I CB 1.525 39.584 38.000 0.098 0.000 1.315 85 I HN -0.036 nan 8.210 nan 0.000 0.448 86 D N 7.326 127.764 120.400 0.063 0.000 2.485 86 D HA 0.306 4.946 4.640 0.000 0.000 0.229 86 D C -0.710 175.628 176.300 0.064 0.000 1.101 86 D CA -0.476 53.562 54.000 0.064 0.000 0.906 86 D CB 0.800 41.625 40.800 0.043 0.000 1.019 86 D HN 0.221 nan 8.370 nan 0.000 0.516 87 M N 4.738 124.398 119.600 0.099 0.000 2.157 87 M HA 0.490 4.971 4.480 0.000 0.000 0.354 87 M C -2.547 173.830 176.300 0.128 0.000 1.170 87 M CA -2.060 53.308 55.300 0.114 0.000 1.060 87 M CB 1.480 34.170 32.600 0.150 0.000 1.615 87 M HN 0.040 nan 8.290 nan 0.000 0.460 88 P HA 0.293 nan 4.420 nan 0.000 0.271 88 P C -1.930 175.379 177.300 0.016 0.000 1.218 88 P CA 0.119 63.190 63.100 -0.047 0.000 0.780 88 P CB 0.139 31.795 31.700 -0.074 0.000 0.901 89 Y N -0.192 120.048 120.300 -0.100 0.000 2.615 89 Y HA 0.881 5.431 4.550 0.000 0.000 0.341 89 Y C -1.275 174.423 175.900 -0.335 0.000 1.089 89 Y CA -1.780 56.208 58.100 -0.187 0.000 1.049 89 Y CB 0.940 39.266 38.460 -0.223 0.000 1.296 89 Y HN 0.571 nan 8.280 nan 0.000 0.470 90 A N 1.514 124.207 122.820 -0.213 0.000 2.594 90 A HA 0.845 5.165 4.320 0.000 0.000 0.295 90 A C -2.222 175.214 177.584 -0.247 0.000 1.071 90 A CA -0.741 51.131 52.037 -0.275 0.000 0.685 90 A CB 1.095 20.069 19.000 -0.045 0.000 1.285 90 A HN 0.615 nan 8.150 nan 0.000 0.405 91 F N 0.599 120.705 119.950 0.259 0.000 2.620 91 F HA 0.674 5.201 4.527 0.000 0.000 0.320 91 F C 0.116 176.117 175.800 0.335 0.000 1.069 91 F CA -0.770 57.308 58.000 0.131 0.000 0.953 91 F CB 1.783 40.818 39.000 0.059 0.000 1.322 91 F HN 0.730 nan 8.300 nan 0.000 0.479 92 D N -0.380 120.284 120.400 0.440 0.000 2.689 92 D HA 0.521 5.162 4.640 0.000 0.000 0.255 92 D C -0.834 175.514 176.300 0.080 0.000 1.113 92 D CA -0.694 53.526 54.000 0.367 0.000 1.115 92 D CB 1.079 42.187 40.800 0.513 0.000 1.334 92 D HN 0.234 nan 8.370 nan 0.000 0.621 93 R N -0.642 119.841 120.500 -0.027 0.000 2.803 93 R HA 0.317 4.657 4.340 0.000 0.000 0.276 93 R C 0.600 176.814 176.300 -0.144 0.000 0.978 93 R CA -0.799 55.229 56.100 -0.120 0.000 0.939 93 R CB 1.762 32.012 30.300 -0.085 0.000 1.179 93 R HN 0.433 nan 8.270 nan 0.000 0.472 94 K N 1.999 122.263 120.400 -0.226 0.000 1.980 94 K HA -0.101 4.219 4.320 0.000 0.000 0.208 94 K C 0.033 176.609 176.600 -0.040 0.000 1.043 94 K CA 1.521 57.725 56.287 -0.137 0.000 0.938 94 K CB -0.398 32.031 32.500 -0.118 0.000 0.724 94 K HN 0.777 nan 8.250 nan 0.000 0.438 104 V N -2.356 117.416 119.914 -0.236 0.000 3.660 104 V HA 0.605 4.725 4.120 0.000 0.000 0.276 104 V C 0.079 175.856 176.094 -0.529 0.000 1.317 104 V CA 0.303 62.336 62.300 -0.445 0.000 1.097 104 V CB -0.797 30.626 31.823 -0.666 0.000 0.863 104 V HN 0.382 nan 8.190 nan 0.000 0.438 105 F N 0.563 120.539 119.950 0.043 0.000 2.579 105 F HA 0.852 5.379 4.527 0.000 0.000 0.324 105 F C -0.060 175.781 175.800 0.069 0.000 1.058 105 F CA -0.804 57.243 58.000 0.078 0.000 0.944 105 F CB 2.023 41.052 39.000 0.048 0.000 1.245 105 F HN 0.010 nan 8.300 nan 0.000 0.477 106 V N -1.172 118.928 119.914 0.311 0.000 3.141 106 V HA 1.053 5.173 4.120 0.000 0.000 0.312 106 V C 0.003 176.137 176.094 0.066 0.000 1.157 106 V CA -0.323 62.088 62.300 0.185 0.000 1.041 106 V CB 1.001 32.961 31.823 0.227 0.000 1.071 106 V HN 1.565 nan 8.190 nan 0.000 0.441 107 G N 0.685 109.470 108.800 -0.025 0.000 2.488 107 G HA2 0.292 4.252 3.960 0.000 0.000 0.237 107 G HA3 0.292 4.252 3.960 0.000 0.000 0.237 107 G C 0.346 175.105 174.900 -0.236 0.000 1.209 107 G CA -0.027 44.927 45.100 -0.243 0.000 0.929 107 G HN 2.453 nan 8.290 nan 0.000 0.578 108 A N 0.163 122.782 122.820 -0.335 0.000 2.440 108 A HA 0.508 4.828 4.320 0.000 0.000 0.251 108 A C 0.404 177.894 177.584 -0.157 0.000 1.089 108 A CA 0.932 52.828 52.037 -0.235 0.000 0.779 108 A CB 0.402 19.250 19.000 -0.253 0.000 1.022 108 A HN 1.023 nan 8.150 nan 0.000 0.492 109 D N 2.322 122.651 120.400 -0.119 0.000 2.412 109 D HA 0.121 4.761 4.640 0.000 0.000 0.257 109 D C 0.735 176.954 176.300 -0.136 0.000 1.217 109 D CA 0.517 54.456 54.000 -0.101 0.000 0.897 109 D CB 0.333 41.091 40.800 -0.071 0.000 1.132 109 D HN 0.466 nan 8.370 nan 0.000 0.493 110 M N 1.662 121.144 119.600 -0.196 0.000 2.428 110 M HA 0.023 4.503 4.480 0.000 0.000 0.239 110 M C 0.605 176.780 176.300 -0.209 0.000 1.121 110 M CA 0.007 55.161 55.300 -0.243 0.000 1.019 110 M CB 0.289 32.638 32.600 -0.418 0.000 1.485 110 M HN 0.178 nan 8.290 nan 0.000 0.484 111 T N 2.683 117.145 114.554 -0.153 0.000 2.866 111 T HA -0.030 4.320 4.350 0.000 0.000 0.293 111 T C 0.714 175.357 174.700 -0.096 0.000 1.005 111 T CA 0.393 62.425 62.100 -0.112 0.000 1.162 111 T CB 0.007 68.835 68.868 -0.068 0.000 0.968 111 T HN 0.421 nan 8.240 nan 0.000 0.530 112 N N 0.615 119.260 118.700 -0.093 0.000 2.863 112 N HA -0.144 4.596 4.740 0.000 0.000 0.245 112 N C -0.151 175.315 175.510 -0.073 0.000 1.001 112 N CA 1.245 54.252 53.050 -0.073 0.000 0.901 112 N CB -0.488 37.966 38.487 -0.054 0.000 1.124 112 N HN 0.504 nan 8.380 nan 0.000 0.582 113 K N 1.117 121.460 120.400 -0.095 0.000 2.132 113 K HA 0.409 4.729 4.320 0.000 0.000 0.241 113 K C 0.526 177.085 176.600 -0.069 0.000 1.000 113 K CA -0.347 55.893 56.287 -0.079 0.000 0.911 113 K CB 1.246 33.691 32.500 -0.092 0.000 1.093 113 K HN 0.049 nan 8.250 nan 0.000 0.460 114 K N 0.989 121.373 120.400 -0.027 0.000 2.185 114 K HA 0.368 4.688 4.320 0.000 0.000 0.269 114 K C -0.281 176.356 176.600 0.061 0.000 0.987 114 K CA -0.715 55.581 56.287 0.016 0.000 0.865 114 K CB 1.572 34.103 32.500 0.052 0.000 1.090 114 K HN 0.428 nan 8.250 nan 0.000 0.450 115 V N 0.398 120.341 119.914 0.048 0.000 3.001 115 V HA 0.589 4.710 4.120 0.000 0.000 0.314 115 V C -1.272 174.868 176.094 0.076 0.000 1.099 115 V CA -1.210 61.138 62.300 0.081 0.000 0.989 115 V CB 1.723 33.541 31.823 -0.007 0.000 1.040 115 V HN 0.570 nan 8.190 nan 0.000 0.434 116 L N 3.567 124.799 121.223 0.015 0.000 2.280 116 L HA 0.584 4.924 4.340 0.000 0.000 0.287 116 L C -0.476 176.416 176.870 0.037 0.000 1.023 116 L CA -0.389 54.388 54.840 -0.105 0.000 0.819 116 L CB 1.126 42.862 42.059 -0.538 0.000 1.212 116 L HN 0.883 nan 8.230 nan 0.000 0.420 117 L N 5.863 127.155 121.223 0.114 0.000 2.313 117 L HA 0.463 4.803 4.340 0.000 0.000 0.282 117 L C -0.901 176.041 176.870 0.120 0.000 1.092 117 L CA -0.273 54.684 54.840 0.196 0.000 0.831 117 L CB 0.402 42.617 42.059 0.259 0.000 1.159 117 L HN 0.470 nan 8.230 nan 0.000 0.442 118 I N 4.940 125.553 120.570 0.073 0.000 2.404 118 I HA 0.550 4.721 4.170 0.000 0.000 0.293 118 I C -0.230 175.920 176.117 0.055 0.000 0.992 118 I CA -0.177 61.167 61.300 0.073 0.000 1.149 118 I CB 1.335 39.339 38.000 0.006 0.000 1.315 118 I HN 0.613 nan 8.210 nan 0.000 0.446 119 D N 2.678 123.159 120.400 0.134 0.000 2.692 119 D HA 0.155 4.795 4.640 0.000 0.000 0.303 119 D C 0.104 176.526 176.300 0.203 0.000 1.278 119 D CA -0.275 53.793 54.000 0.113 0.000 0.852 119 D CB 2.318 43.182 40.800 0.107 0.000 1.375 119 D HN 0.476 nan 8.370 nan 0.000 0.453 120 D N -0.528 119.972 120.400 0.166 0.000 2.165 120 D HA 0.045 4.685 4.640 0.000 0.000 0.213 120 D C 0.548 176.959 176.300 0.184 0.000 0.983 120 D CA 1.555 55.684 54.000 0.214 0.000 0.881 120 D CB 0.250 41.143 40.800 0.155 0.000 1.028 120 D HN 0.221 nan 8.370 nan 0.000 0.457 121 V N -2.144 117.849 119.914 0.132 0.000 3.102 121 V HA 0.638 4.758 4.120 0.000 0.000 0.312 121 V C -0.739 175.406 176.094 0.085 0.000 1.135 121 V CA -1.021 61.339 62.300 0.100 0.000 1.022 121 V CB 2.001 33.877 31.823 0.089 0.000 1.056 121 V HN 0.158 nan 8.190 nan 0.000 0.436 122 M N 2.817 122.456 119.600 0.065 0.000 2.031 122 M HA 0.352 4.832 4.480 0.000 0.000 0.273 122 M C 0.558 176.885 176.300 0.045 0.000 0.904 122 M CA -0.003 55.337 55.300 0.066 0.000 0.963 122 M CB 1.702 34.342 32.600 0.066 0.000 1.707 122 M HN 1.097 nan 8.290 nan 0.000 0.427 123 T N 0.295 114.876 114.554 0.044 0.000 3.044 123 T HA 0.555 4.905 4.350 0.000 0.000 0.255 123 T C 0.598 175.314 174.700 0.027 0.000 1.073 123 T CA 0.435 62.551 62.100 0.026 0.000 1.125 123 T CB 0.292 69.170 68.868 0.017 0.000 0.908 123 T HN 0.560 nan 8.240 nan 0.000 0.480 124 A N -0.215 122.632 122.820 0.045 0.000 2.527 124 A HA 0.781 5.101 4.320 0.000 0.000 0.293 124 A C 1.106 178.742 177.584 0.085 0.000 1.117 124 A CA -0.349 51.717 52.037 0.048 0.000 0.723 124 A CB 0.924 19.948 19.000 0.040 0.000 1.313 124 A HN 0.206 nan 8.150 nan 0.000 0.411 125 G N -0.896 107.960 108.800 0.093 0.000 2.880 125 G HA2 0.152 4.112 3.960 0.000 0.000 0.209 125 G HA3 0.152 4.112 3.960 0.000 0.000 0.209 125 G C 1.262 176.317 174.900 0.257 0.000 1.157 125 G CA 1.552 46.766 45.100 0.191 0.000 0.779 125 G HN 1.241 nan 8.290 nan 0.000 0.539 126 T N -0.088 114.546 114.554 0.134 0.000 2.635 126 T HA -0.142 4.208 4.350 0.000 0.000 0.267 126 T C 2.566 177.390 174.700 0.206 0.000 1.040 126 T CA 2.030 64.205 62.100 0.126 0.000 1.156 126 T CB -0.581 68.331 68.868 0.073 0.000 0.863 126 T HN 0.298 nan 8.240 nan 0.000 0.430 127 A N 0.939 123.872 122.820 0.190 0.000 1.877 127 A HA 0.085 4.405 4.320 0.000 0.000 0.216 127 A C 2.155 179.867 177.584 0.214 0.000 1.186 127 A CA 1.702 53.848 52.037 0.181 0.000 0.620 127 A CB -1.284 17.810 19.000 0.156 0.000 0.822 127 A HN 0.579 nan 8.150 nan 0.000 0.443 128 F N -0.865 119.160 119.950 0.125 0.000 2.126 128 F HA -0.211 4.316 4.527 0.000 0.000 0.299 128 F C 2.110 177.945 175.800 0.057 0.000 1.096 128 F CA 1.824 59.856 58.000 0.054 0.000 1.255 128 F CB -0.411 38.568 39.000 -0.036 0.000 0.997 128 F HN 0.326 nan 8.300 nan 0.000 0.479 129 Y N 0.832 121.207 120.300 0.125 0.000 2.181 129 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 129 Y C 2.460 178.404 175.900 0.073 0.000 1.146 129 Y CA 1.937 60.105 58.100 0.114 0.000 1.164 129 Y CB -0.470 38.103 38.460 0.188 0.000 0.982 129 Y HN 0.157 nan 8.280 nan 0.000 0.515 130 E N -0.679 119.642 120.200 0.201 0.000 2.058 130 E HA -0.205 4.146 4.350 0.000 0.000 0.194 130 E C 2.320 178.954 176.600 0.057 0.000 0.997 130 E CA 1.579 58.055 56.400 0.127 0.000 0.801 130 E CB -0.222 29.548 29.700 0.116 0.000 0.746 130 E HN 0.306 nan 8.360 nan 0.000 0.450 131 S N 0.171 115.873 115.700 0.003 0.000 2.355 131 S HA -0.176 4.294 4.470 0.000 0.000 0.222 131 S C 1.737 176.215 174.600 -0.204 0.000 1.031 131 S CA 1.030 59.209 58.200 -0.034 0.000 0.993 131 S CB -0.388 62.823 63.200 0.017 0.000 0.859 131 S HN 0.355 nan 8.310 nan 0.000 0.453 132 Y N 3.420 123.413 120.300 -0.511 0.000 2.114 132 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 132 Y C 2.051 177.813 175.900 -0.230 0.000 1.165 132 Y CA 1.791 59.583 58.100 -0.513 0.000 1.148 132 Y CB -0.607 37.412 38.460 -0.735 0.000 0.972 132 Y HN 0.194 nan 8.280 nan 0.000 0.504 133 N N 0.502 119.116 118.700 -0.143 0.000 2.120 133 N HA -0.158 4.583 4.740 0.000 0.000 0.188 133 N C 1.726 177.159 175.510 -0.129 0.000 1.024 133 N CA 1.789 54.763 53.050 -0.126 0.000 0.852 133 N CB -0.361 38.169 38.487 0.071 0.000 1.003 133 N HN 0.446 nan 8.380 nan 0.000 0.424 134 K N 0.642 121.008 120.400 -0.057 0.000 2.057 134 K HA 0.023 4.343 4.320 0.000 0.000 0.207 134 K C 2.118 178.764 176.600 0.075 0.000 1.049 134 K CA 0.713 57.020 56.287 0.033 0.000 0.931 134 K CB -0.118 32.448 32.500 0.109 0.000 0.714 134 K HN 0.113 nan 8.250 nan 0.000 0.440 135 L N 0.902 122.058 121.223 -0.112 0.000 2.109 135 L HA -0.120 4.220 4.340 0.000 0.000 0.207 135 L C 2.512 179.227 176.870 -0.259 0.000 1.086 135 L CA 0.984 55.661 54.840 -0.272 0.000 0.760 135 L CB -0.288 41.492 42.059 -0.465 0.000 0.910 135 L HN 0.139 nan 8.230 nan 0.000 0.437 136 K N 1.069 121.267 120.400 -0.336 0.000 2.152 136 K HA -0.186 4.134 4.320 0.000 0.000 0.206 136 K C 2.036 178.535 176.600 -0.169 0.000 1.048 136 K CA 1.337 57.432 56.287 -0.319 0.000 0.933 136 K CB -0.105 32.110 32.500 -0.476 0.000 0.721 136 K HN 0.233 nan 8.250 nan 0.000 0.447 137 I N 1.452 121.955 120.570 -0.111 0.000 2.335 137 I HA -0.248 3.922 4.170 0.000 0.000 0.251 137 I C 1.848 177.945 176.117 -0.033 0.000 1.129 137 I CA 1.146 62.416 61.300 -0.049 0.000 1.402 137 I CB -0.196 37.795 38.000 -0.014 0.000 1.069 137 I HN 0.303 nan 8.210 nan 0.000 0.424 138 I N -2.300 118.247 120.570 -0.039 0.000 3.914 138 I HA 0.302 4.472 4.170 0.000 0.000 0.333 138 I C 0.552 176.614 176.117 -0.092 0.000 1.449 138 I CA -0.198 61.075 61.300 -0.045 0.000 1.135 138 I CB -0.221 37.765 38.000 -0.023 0.000 1.073 138 I HN 0.132 nan 8.210 nan 0.000 0.401 139 N N 1.970 120.608 118.700 -0.103 0.000 2.735 139 N HA -0.207 4.533 4.740 0.000 0.000 0.248 139 N C -0.233 175.201 175.510 -0.126 0.000 1.083 139 N CA 0.822 53.810 53.050 -0.102 0.000 0.703 139 N CB -0.857 37.589 38.487 -0.069 0.000 1.005 139 N HN 0.776 nan 8.380 nan 0.000 0.550 140 A N 0.438 123.149 122.820 -0.183 0.000 2.301 140 A HA 0.637 4.957 4.320 0.000 0.000 0.312 140 A C 0.057 177.526 177.584 -0.191 0.000 1.182 140 A CA -0.437 51.472 52.037 -0.213 0.000 0.826 140 A CB 0.848 19.642 19.000 -0.343 0.000 1.134 140 A HN 0.289 nan 8.150 nan 0.000 0.501 141 K N 2.127 122.454 120.400 -0.121 0.000 2.221 141 K HA 0.496 4.816 4.320 0.000 0.000 0.258 141 K C -1.121 175.463 176.600 -0.027 0.000 0.944 141 K CA -0.346 55.910 56.287 -0.052 0.000 0.823 141 K CB 2.124 34.630 32.500 0.009 0.000 1.113 141 K HN 0.654 nan 8.250 nan 0.000 0.431 142 I N 2.729 123.308 120.570 0.015 0.000 2.379 142 I HA 0.018 4.188 4.170 0.000 0.000 0.290 142 I C 1.058 177.248 176.117 0.122 0.000 1.063 142 I CA 0.136 61.469 61.300 0.054 0.000 1.351 142 I CB 1.219 39.253 38.000 0.056 0.000 1.410 142 I HN 0.817 nan 8.210 nan 0.000 0.505 143 A N 5.192 128.075 122.820 0.104 0.000 2.147 143 A HA 0.553 4.873 4.320 0.000 0.000 0.211 143 A C 0.968 178.610 177.584 0.097 0.000 1.160 143 A CA 0.673 52.777 52.037 0.111 0.000 0.781 143 A CB 0.103 19.181 19.000 0.131 0.000 0.842 143 A HN 0.829 nan 8.150 nan 0.000 0.475 144 G N -2.328 106.524 108.800 0.086 0.000 2.356 144 G HA2 0.474 4.434 3.960 0.000 0.000 0.294 144 G HA3 0.474 4.434 3.960 0.000 0.000 0.294 144 G C -1.806 173.135 174.900 0.068 0.000 1.423 144 G CA -0.090 45.045 45.100 0.058 0.000 0.806 144 G HN 0.483 nan 8.290 nan 0.000 0.527 145 V N -0.490 119.454 119.914 0.050 0.000 2.789 145 V HA 0.762 4.882 4.120 0.000 0.000 0.311 145 V C -0.472 175.642 176.094 0.033 0.000 1.073 145 V CA -0.748 61.596 62.300 0.072 0.000 0.921 145 V CB 1.902 33.776 31.823 0.085 0.000 1.009 145 V HN 0.795 nan 8.190 nan 0.000 0.426 146 V N 5.417 125.368 119.914 0.062 0.000 2.531 146 V HA 0.616 4.736 4.120 0.000 0.000 0.301 146 V C -0.479 175.690 176.094 0.124 0.000 1.034 146 V CA -0.388 61.944 62.300 0.052 0.000 0.865 146 V CB 1.671 33.547 31.823 0.089 0.000 0.995 146 V HN 0.670 nan 8.190 nan 0.000 0.424 147 L N 2.559 123.775 121.223 -0.011 0.000 2.283 147 L HA 0.523 4.864 4.340 0.000 0.000 0.259 147 L C 1.394 178.117 176.870 -0.245 0.000 1.027 147 L CA -0.525 54.324 54.840 0.015 0.000 0.828 147 L CB 2.377 44.443 42.059 0.011 0.000 1.380 147 L HN 0.708 nan 8.230 nan 0.000 0.425 148 S N 0.339 116.005 115.700 -0.058 0.000 2.387 148 S HA 0.108 4.578 4.470 0.000 0.000 0.226 148 S C 0.385 174.865 174.600 -0.200 0.000 1.026 148 S CA 0.472 58.600 58.200 -0.118 0.000 0.972 148 S CB 0.194 63.594 63.200 0.334 0.000 0.814 148 S HN 0.513 nan 8.310 nan 0.000 0.477 149 I N 0.443 120.921 120.570 -0.153 0.000 2.752 149 I HA 0.420 4.590 4.170 0.000 0.000 0.295 149 I C -2.312 173.723 176.117 -0.137 0.000 1.219 149 I CA -0.693 60.440 61.300 -0.279 0.000 1.030 149 I CB 2.273 39.908 38.000 -0.607 0.000 1.259 149 I HN -0.058 nan 8.210 nan 0.000 0.423 150 D N 6.156 126.490 120.400 -0.110 0.000 2.453 150 D HA 0.358 4.998 4.640 0.000 0.000 0.238 150 D C 0.503 176.816 176.300 0.021 0.000 1.088 150 D CA -0.371 53.609 54.000 -0.034 0.000 0.854 150 D CB 1.316 42.100 40.800 -0.026 0.000 1.076 150 D HN 0.503 nan 8.370 nan 0.000 0.533 151 R N 2.177 122.710 120.500 0.055 0.000 2.280 151 R HA 0.009 4.349 4.340 0.000 0.000 0.207 151 R C 0.384 176.760 176.300 0.126 0.000 1.043 151 R CA 0.210 56.403 56.100 0.156 0.000 1.006 151 R CB -0.061 30.329 30.300 0.149 0.000 0.885 151 R HN 0.564 nan 8.270 nan 0.000 0.467 152 Q N 0.825 120.660 119.800 0.059 0.000 2.434 152 Q HA -0.223 4.117 4.340 0.000 0.000 0.299 152 Q C -0.687 175.280 176.000 -0.055 0.000 1.286 152 Q CA 1.278 57.087 55.803 0.010 0.000 0.872 152 Q CB -1.353 27.411 28.738 0.043 0.000 1.193 152 Q HN 0.609 nan 8.270 nan 0.000 0.466 153 E N -0.750 119.437 120.200 -0.021 0.000 2.369 153 E HA 0.532 4.882 4.350 0.000 0.000 0.270 153 E C -0.983 175.606 176.600 -0.019 0.000 0.909 153 E CA -1.243 55.138 56.400 -0.033 0.000 0.775 153 E CB 1.401 31.104 29.700 0.005 0.000 1.270 153 E HN 0.026 nan 8.360 nan 0.000 0.445 154 K N 1.105 121.496 120.400 -0.015 0.000 2.489 154 K HA 0.221 4.542 4.320 0.000 0.000 0.278 154 K C 0.052 176.644 176.600 -0.014 0.000 1.000 154 K CA 0.173 56.456 56.287 -0.007 0.000 1.012 154 K CB 0.651 33.160 32.500 0.013 0.000 0.903 154 K HN 0.564 nan 8.250 nan 0.000 0.485 155 A N 3.149 125.964 122.820 -0.010 0.000 2.346 155 A HA 0.071 4.391 4.320 0.000 0.000 0.252 155 A C 0.095 177.672 177.584 -0.012 0.000 1.089 155 A CA -0.348 51.683 52.037 -0.010 0.000 0.797 155 A CB 0.280 19.279 19.000 -0.001 0.000 1.047 155 A HN 0.785 nan 8.150 nan 0.000 0.494 156 K N 0.520 120.912 120.400 -0.015 0.000 2.489 156 K HA 0.004 4.324 4.320 0.000 0.000 0.278 156 K C -0.707 175.889 176.600 -0.008 0.000 1.000 156 K CA 0.624 56.903 56.287 -0.014 0.000 1.012 156 K CB 0.003 32.495 32.500 -0.014 0.000 0.903 156 K HN 0.681 nan 8.250 nan 0.000 0.485 157 D N 0.961 121.359 120.400 -0.004 0.000 2.811 157 D HA -0.178 4.462 4.640 0.000 0.000 0.231 157 D C -0.809 175.488 176.300 -0.005 0.000 1.157 157 D CA 1.236 55.233 54.000 -0.004 0.000 0.716 157 D CB -0.971 39.825 40.800 -0.007 0.000 1.077 157 D HN 0.439 nan 8.370 nan 0.000 0.428 158 S N -0.620 115.078 115.700 -0.004 0.000 2.618 158 S HA 0.395 4.865 4.470 0.000 0.000 0.277 158 S C 0.231 174.828 174.600 -0.005 0.000 1.138 158 S CA -0.245 57.952 58.200 -0.005 0.000 0.844 158 S CB 1.736 64.934 63.200 -0.004 0.000 1.127 158 S HN 0.073 nan 8.310 nan 0.000 0.474 159 D N 1.158 121.553 120.400 -0.008 0.000 2.367 159 D HA 0.135 4.775 4.640 0.000 0.000 0.207 159 D C 0.872 177.164 176.300 -0.013 0.000 1.034 159 D CA 0.207 54.200 54.000 -0.012 0.000 0.861 159 D CB -0.062 40.730 40.800 -0.014 0.000 0.943 159 D HN 0.624 nan 8.370 nan 0.000 0.515 160 I N -2.192 118.372 120.570 -0.010 0.000 3.264 160 I HA 0.456 4.626 4.170 0.000 0.000 0.315 160 I C -0.110 176.002 176.117 -0.008 0.000 1.154 160 I CA -1.349 59.945 61.300 -0.011 0.000 0.962 160 I CB 2.051 40.045 38.000 -0.009 0.000 1.265 160 I HN -0.158 nan 8.210 nan 0.000 0.463 161 S N 1.511 117.205 115.700 -0.009 0.000 2.593 161 S HA 0.450 4.920 4.470 0.000 0.000 0.269 161 S C 1.120 175.718 174.600 -0.004 0.000 1.334 161 S CA -0.063 58.133 58.200 -0.007 0.000 1.015 161 S CB 1.451 64.646 63.200 -0.007 0.000 0.912 161 S HN 1.000 nan 8.310 nan 0.000 0.541 162 A N 1.582 124.402 122.820 0.000 0.000 1.972 162 A HA -0.037 4.284 4.320 0.000 0.000 0.219 162 A C 2.411 179.985 177.584 -0.016 0.000 1.169 162 A CA 1.930 53.971 52.037 0.006 0.000 0.635 162 A CB -1.869 17.143 19.000 0.020 0.000 0.810 162 A HN 1.137 nan 8.150 nan 0.000 0.446 163 T N -1.880 112.659 114.554 -0.025 0.000 2.857 163 T HA -0.126 4.225 4.350 0.000 0.000 0.266 163 T C 1.881 176.551 174.700 -0.051 0.000 1.048 163 T CA 1.570 63.638 62.100 -0.053 0.000 1.139 163 T CB -0.248 68.598 68.868 -0.037 0.000 0.874 163 T HN 0.505 nan 8.240 nan 0.000 0.455 164 K N 1.361 121.745 120.400 -0.026 0.000 2.057 164 K HA -0.063 4.257 4.320 0.000 0.000 0.206 164 K C 2.516 179.107 176.600 -0.015 0.000 1.050 164 K CA 1.285 57.560 56.287 -0.019 0.000 0.935 164 K CB -0.178 32.315 32.500 -0.011 0.000 0.715 164 K HN 0.408 nan 8.250 nan 0.000 0.439 165 K N 0.418 120.814 120.400 -0.005 0.000 2.097 165 K HA -0.126 4.194 4.320 0.000 0.000 0.206 165 K C 1.926 178.549 176.600 0.039 0.000 1.049 165 K CA 1.205 57.502 56.287 0.018 0.000 0.933 165 K CB 0.025 32.547 32.500 0.035 0.000 0.717 165 K HN 0.090 nan 8.250 nan 0.000 0.442 166 I N 1.117 121.678 120.570 -0.016 0.000 2.179 166 I HA -0.207 3.963 4.170 0.000 0.000 0.242 166 I C 2.253 178.357 176.117 -0.023 0.000 1.088 166 I CA 1.206 62.452 61.300 -0.090 0.000 1.357 166 I CB -1.227 36.464 38.000 -0.515 0.000 1.051 166 I HN 0.155 nan 8.210 nan 0.000 0.409 167 S N 0.271 115.940 115.700 -0.053 0.000 2.370 167 S HA -0.226 4.244 4.470 0.000 0.000 0.226 167 S C 1.933 176.536 174.600 0.005 0.000 1.033 167 S CA 1.345 59.534 58.200 -0.018 0.000 1.011 167 S CB -0.143 63.044 63.200 -0.022 0.000 0.852 167 S HN 0.502 nan 8.310 nan 0.000 0.457 168 Q N 0.298 120.096 119.800 -0.003 0.000 2.046 168 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 168 Q C 1.546 177.515 176.000 -0.052 0.000 0.975 168 Q CA 1.385 57.177 55.803 -0.018 0.000 0.836 168 Q CB -0.196 28.531 28.738 -0.018 0.000 0.896 168 Q HN 0.419 nan 8.270 nan 0.000 0.428 169 D N -0.539 119.820 120.400 -0.069 0.000 2.234 169 D HA -0.063 4.577 4.640 0.000 0.000 0.205 169 D C 0.935 176.911 176.300 -0.539 0.000 0.962 169 D CA 0.985 54.822 54.000 -0.272 0.000 0.855 169 D CB 0.104 40.737 40.800 -0.278 0.000 0.951 169 D HN 0.186 nan 8.370 nan 0.000 0.500 170 F N -0.455 119.433 119.950 -0.103 0.000 2.706 170 F HA 0.175 4.703 4.527 0.000 0.000 0.308 170 F C 0.502 176.282 175.800 -0.033 0.000 1.095 170 F CA -0.490 57.461 58.000 -0.081 0.000 1.244 170 F CB -0.021 38.917 39.000 -0.103 0.000 1.063 170 F HN -0.263 nan 8.300 nan 0.000 0.582 171 N N 2.148 120.895 118.700 0.077 0.000 2.696 171 N HA -0.225 4.515 4.740 0.000 0.000 0.256 171 N C -0.833 174.721 175.510 0.074 0.000 1.031 171 N CA 0.823 53.905 53.050 0.052 0.000 0.730 171 N CB -1.179 37.326 38.487 0.030 0.000 0.894 171 N HN 0.567 nan 8.380 nan 0.000 0.544 172 I N -3.047 117.565 120.570 0.069 0.000 2.894 172 I HA 0.763 4.933 4.170 0.000 0.000 0.302 172 I C -2.572 173.558 176.117 0.022 0.000 1.188 172 I CA -2.216 59.120 61.300 0.060 0.000 1.014 172 I CB 2.689 40.743 38.000 0.090 0.000 1.242 172 I HN -0.171 nan 8.210 nan 0.000 0.430 173 P HA 0.261 nan 4.420 nan 0.000 0.278 173 P C -0.867 176.427 177.300 -0.010 0.000 1.238 173 P CA -0.339 62.763 63.100 0.004 0.000 0.794 173 P CB 2.015 33.721 31.700 0.011 0.000 0.955 174 V N 3.916 123.816 119.914 -0.023 0.000 2.349 174 V HA 0.268 4.388 4.120 0.000 0.000 0.284 174 V C 0.457 176.531 176.094 -0.033 0.000 1.014 174 V CA -0.549 61.732 62.300 -0.031 0.000 0.826 174 V CB 1.007 32.800 31.823 -0.050 0.000 1.009 174 V HN 0.383 nan 8.190 nan 0.000 0.431 175 L N 3.874 125.075 121.223 -0.037 0.000 2.379 175 L HA 0.926 5.266 4.340 0.000 0.000 0.269 175 L C 0.319 177.129 176.870 -0.099 0.000 1.084 175 L CA -0.367 54.437 54.840 -0.060 0.000 0.802 175 L CB 1.549 43.573 42.059 -0.059 0.000 1.175 175 L HN 0.696 nan 8.230 nan 0.000 0.448 176 A N 1.560 124.298 122.820 -0.137 0.000 2.488 176 A HA 0.514 4.835 4.320 0.000 0.000 0.298 176 A C 0.370 177.784 177.584 -0.283 0.000 1.044 176 A CA -0.516 51.395 52.037 -0.210 0.000 0.693 176 A CB 1.595 20.503 19.000 -0.154 0.000 1.272 176 A HN 0.428 nan 8.150 nan 0.000 0.402 177 V N 0.781 120.423 119.914 -0.454 0.000 2.332 177 V HA -0.042 4.078 4.120 0.000 0.000 0.248 177 V C 1.422 177.225 176.094 -0.485 0.000 1.055 177 V CA 2.691 64.651 62.300 -0.566 0.000 1.038 177 V CB -0.384 30.894 31.823 -0.908 0.000 0.651 177 V HN 0.970 nan 8.190 nan 0.000 0.450 178 T N -0.866 113.436 114.554 -0.420 0.000 2.838 178 T HA 0.617 4.968 4.350 0.000 0.000 0.292 178 T C -1.444 173.141 174.700 -0.190 0.000 1.113 178 T CA -0.432 61.529 62.100 -0.232 0.000 1.008 178 T CB 1.806 70.619 68.868 -0.091 0.000 1.259 178 T HN 0.602 nan 8.240 nan 0.000 0.520 179 N N -0.253 118.383 118.700 -0.107 0.000 2.927 179 N HA 0.336 5.076 4.740 0.000 0.000 0.248 179 N C 0.109 175.636 175.510 0.029 0.000 1.443 179 N CA -0.920 52.107 53.050 -0.037 0.000 0.870 179 N CB 0.086 38.581 38.487 0.014 0.000 1.444 179 N HN 0.449 nan 8.380 nan 0.000 0.519 180 F N 0.556 120.490 119.950 -0.028 0.000 2.091 180 F HA -0.188 4.339 4.527 0.000 0.000 0.299 180 F C 2.283 178.163 175.800 0.133 0.000 1.103 180 F CA 2.369 60.383 58.000 0.023 0.000 1.228 180 F CB 0.031 39.089 39.000 0.095 0.000 0.984 180 F HN 0.824 nan 8.300 nan 0.000 0.477 181 E N -0.038 120.361 120.200 0.332 0.000 2.058 181 E HA -0.231 4.119 4.350 0.000 0.000 0.194 181 E C 2.344 179.009 176.600 0.109 0.000 0.997 181 E CA 1.825 58.389 56.400 0.273 0.000 0.801 181 E CB -0.797 29.045 29.700 0.236 0.000 0.746 181 E HN 0.340 nan 8.360 nan 0.000 0.450 182 S N -0.978 114.755 115.700 0.056 0.000 2.368 182 S HA -0.069 4.401 4.470 0.000 0.000 0.225 182 S C 1.949 176.554 174.600 0.009 0.000 1.030 182 S CA 1.244 59.460 58.200 0.027 0.000 0.999 182 S CB -0.352 62.864 63.200 0.026 0.000 0.844 182 S HN 0.383 nan 8.310 nan 0.000 0.459 183 I N 0.389 120.929 120.570 -0.050 0.000 2.252 183 I HA -0.108 4.063 4.170 0.000 0.000 0.245 183 I C 2.119 178.160 176.117 -0.126 0.000 1.102 183 I CA 1.089 62.349 61.300 -0.067 0.000 1.385 183 I CB -0.419 37.457 38.000 -0.206 0.000 1.064 183 I HN 0.313 nan 8.210 nan 0.000 0.414 184 F N 2.178 121.853 119.950 -0.458 0.000 2.171 184 F HA -0.198 4.329 4.527 0.000 0.000 0.300 184 F C 2.460 178.078 175.800 -0.303 0.000 1.090 184 F CA 1.537 59.214 58.000 -0.538 0.000 1.293 184 F CB -0.399 38.366 39.000 -0.392 0.000 1.013 184 F HN 0.052 nan 8.300 nan 0.000 0.486 185 E N -0.758 119.316 120.200 -0.210 0.000 2.077 185 E HA -0.280 4.070 4.350 0.000 0.000 0.193 185 E C 2.150 178.629 176.600 -0.201 0.000 0.989 185 E CA 1.484 57.731 56.400 -0.255 0.000 0.800 185 E CB -1.119 28.510 29.700 -0.119 0.000 0.746 185 E HN 0.621 nan 8.360 nan 0.000 0.452 186 Y N 1.477 121.655 120.300 -0.203 0.000 2.181 186 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 186 Y C 2.253 177.978 175.900 -0.292 0.000 1.146 186 Y CA 1.257 59.253 58.100 -0.174 0.000 1.164 186 Y CB -0.149 38.273 38.460 -0.064 0.000 0.982 186 Y HN -0.194 nan 8.280 nan 0.000 0.515 187 V N 0.899 120.637 119.914 -0.292 0.000 2.255 187 V HA -0.354 3.766 4.120 0.000 0.000 0.247 187 V C 2.255 178.096 176.094 -0.422 0.000 1.051 187 V CA 2.461 64.462 62.300 -0.498 0.000 1.018 187 V CB -0.647 30.757 31.823 -0.699 0.000 0.641 187 V HN 0.358 nan 8.190 nan 0.000 0.445 188 K N -0.218 119.929 120.400 -0.423 0.000 2.063 188 K HA -0.215 4.105 4.320 0.000 0.000 0.208 188 K C 2.117 178.533 176.600 -0.308 0.000 1.048 188 K CA 1.836 57.904 56.287 -0.364 0.000 0.928 188 K CB -0.216 32.006 32.500 -0.462 0.000 0.713 188 K HN 0.574 nan 8.250 nan 0.000 0.442 189 E N 0.042 120.034 120.200 -0.347 0.000 2.208 189 E HA -0.067 4.284 4.350 0.000 0.000 0.193 189 E C 1.298 177.691 176.600 -0.345 0.000 0.988 189 E CA 0.694 56.908 56.400 -0.311 0.000 0.828 189 E CB 0.155 29.674 29.700 -0.302 0.000 0.763 189 E HN 0.337 nan 8.360 nan 0.000 0.478 190 N N -0.647 117.767 118.700 -0.477 0.000 2.297 190 N HA 0.137 4.877 4.740 0.000 0.000 0.208 190 N C 0.349 175.672 175.510 -0.312 0.000 1.176 190 N CA 0.127 52.910 53.050 -0.446 0.000 0.882 190 N CB 1.393 39.418 38.487 -0.771 0.000 1.134 190 N HN 0.006 nan 8.380 nan 0.000 0.489 191 L N 1.251 122.288 121.223 -0.311 0.000 2.347 191 L HA 0.318 4.658 4.340 0.000 0.000 0.268 191 L C 0.025 176.815 176.870 -0.134 0.000 1.019 191 L CA -1.103 53.607 54.840 -0.217 0.000 0.806 191 L CB 0.773 42.656 42.059 -0.293 0.000 1.339 191 L HN 0.027 nan 8.230 nan 0.000 0.463 192 D N -0.780 119.575 120.400 -0.076 0.000 2.344 192 D HA -0.032 4.608 4.640 0.000 0.000 0.244 192 D C 0.578 176.871 176.300 -0.012 0.000 1.134 192 D CA -0.363 53.616 54.000 -0.035 0.000 0.930 192 D CB 1.009 41.803 40.800 -0.009 0.000 1.175 192 D HN 0.517 nan 8.370 nan 0.000 0.437 193 E N 0.027 120.229 120.200 0.002 0.000 2.160 193 E HA -0.214 4.136 4.350 0.000 0.000 0.195 193 E C 1.805 178.442 176.600 0.062 0.000 0.991 193 E CA 2.280 58.697 56.400 0.028 0.000 0.810 193 E CB -0.571 29.143 29.700 0.024 0.000 0.742 193 E HN 0.691 nan 8.360 nan 0.000 0.466 194 T N -1.972 112.617 114.554 0.058 0.000 2.867 194 T HA -0.192 4.158 4.350 0.000 0.000 0.268 194 T C 1.808 176.583 174.700 0.124 0.000 1.057 194 T CA 1.472 63.621 62.100 0.081 0.000 1.136 194 T CB -0.264 68.644 68.868 0.066 0.000 0.874 194 T HN 0.142 nan 8.240 nan 0.000 0.466 195 M N 0.983 120.656 119.600 0.121 0.000 2.288 195 M HA 0.347 4.827 4.480 0.000 0.000 0.266 195 M C 1.908 178.370 176.300 0.269 0.000 1.072 195 M CA 0.865 56.283 55.300 0.197 0.000 1.132 195 M CB -0.651 32.016 32.600 0.112 0.000 1.386 195 M HN 0.290 nan 8.290 nan 0.000 0.432 196 I N 0.119 120.793 120.570 0.174 0.000 2.163 196 I HA -0.300 3.871 4.170 0.000 0.000 0.243 196 I C 1.972 178.290 176.117 0.336 0.000 1.085 196 I CA 1.900 63.357 61.300 0.261 0.000 1.347 196 I CB -0.632 37.456 38.000 0.146 0.000 1.044 196 I HN 0.346 nan 8.210 nan 0.000 0.408 197 D N 0.897 121.435 120.400 0.230 0.000 2.144 197 D HA -0.181 4.459 4.640 0.000 0.000 0.200 197 D C 2.173 178.599 176.300 0.210 0.000 0.978 197 D CA 1.328 55.447 54.000 0.197 0.000 0.833 197 D CB 0.096 40.977 40.800 0.136 0.000 0.961 197 D HN 0.110 nan 8.370 nan 0.000 0.470 198 K N -0.852 119.692 120.400 0.240 0.000 2.103 198 K HA -0.146 4.174 4.320 0.000 0.000 0.207 198 K C 2.000 178.737 176.600 0.228 0.000 1.048 198 K CA 0.923 57.346 56.287 0.227 0.000 0.930 198 K CB -0.259 32.380 32.500 0.230 0.000 0.716 198 K HN 0.219 nan 8.250 nan 0.000 0.444 199 F N 1.636 121.660 119.950 0.124 0.000 2.146 199 F HA -0.144 4.384 4.527 0.000 0.000 0.298 199 F C 2.222 177.986 175.800 -0.060 0.000 1.096 199 F CA 1.384 59.395 58.000 0.019 0.000 1.275 199 F CB -0.111 38.713 39.000 -0.294 0.000 1.008 199 F HN -0.079 nan 8.300 nan 0.000 0.480 200 K N -0.404 120.054 120.400 0.096 0.000 2.057 200 K HA -0.190 4.130 4.320 0.000 0.000 0.207 200 K C 2.106 178.755 176.600 0.082 0.000 1.049 200 K CA 1.227 57.560 56.287 0.076 0.000 0.931 200 K CB -0.232 32.371 32.500 0.173 0.000 0.714 200 K HN 0.210 nan 8.250 nan 0.000 0.440 201 Q N -0.266 119.598 119.800 0.105 0.000 2.119 201 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 201 Q C 1.965 177.989 176.000 0.040 0.000 0.972 201 Q CA 1.389 57.230 55.803 0.062 0.000 0.847 201 Q CB -0.369 28.414 28.738 0.076 0.000 0.903 201 Q HN 0.417 nan 8.270 nan 0.000 0.433 202 Y N 1.665 121.965 120.300 0.001 0.000 2.145 202 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 202 Y C 2.660 178.521 175.900 -0.065 0.000 1.145 202 Y CA 1.989 60.101 58.100 0.021 0.000 1.148 202 Y CB -0.057 38.428 38.460 0.042 0.000 0.981 202 Y HN 0.039 nan 8.280 nan 0.000 0.507 203 R N 0.422 120.922 120.500 -0.000 0.000 2.081 203 R HA -0.262 4.078 4.340 0.000 0.000 0.235 203 R C 2.395 178.597 176.300 -0.162 0.000 1.131 203 R CA 2.016 58.004 56.100 -0.185 0.000 0.960 203 R CB -0.528 29.710 30.300 -0.102 0.000 0.856 203 R HN 0.561 nan 8.270 nan 0.000 0.436 204 Q N 0.546 120.279 119.800 -0.112 0.000 2.084 204 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 204 Q C 1.932 177.798 176.000 -0.224 0.000 0.978 204 Q CA 1.947 57.675 55.803 -0.124 0.000 0.844 204 Q CB 0.011 28.701 28.738 -0.079 0.000 0.898 204 Q HN 0.314 nan 8.270 nan 0.000 0.426 205 K N -1.195 118.987 120.400 -0.363 0.000 2.076 205 K HA -0.097 4.223 4.320 0.000 0.000 0.204 205 K C 0.544 176.665 176.600 -0.799 0.000 1.051 205 K CA 1.096 56.995 56.287 -0.647 0.000 0.949 205 K CB 0.260 32.213 32.500 -0.911 0.000 0.726 205 K HN 0.275 nan 8.250 nan 0.000 0.443 206 Y N -0.871 119.189 120.300 -0.400 0.000 2.563 206 Y HA 0.320 4.870 4.550 0.000 0.000 0.250 206 Y C 0.658 176.380 175.900 -0.297 0.000 1.126 206 Y CA -0.585 57.287 58.100 -0.380 0.000 1.231 206 Y CB 0.575 38.683 38.460 -0.587 0.000 1.288 206 Y HN -0.055 nan 8.280 nan 0.000 0.537 207 G N 0.646 109.343 108.800 -0.173 0.000 2.432 207 G HA2 0.338 4.298 3.960 0.000 0.000 0.239 207 G HA3 0.338 4.298 3.960 0.000 0.000 0.239 207 G C 0.043 174.883 174.900 -0.099 0.000 1.291 207 G CA 0.187 45.183 45.100 -0.175 0.000 0.863 207 G HN 0.183 nan 8.290 nan 0.000 0.560 208 S N 0.000 115.651 115.700 -0.081 0.000 2.498 208 S HA 0.000 4.470 4.470 0.000 0.000 0.327 208 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 208 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517