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 2xzn_1_C DATA FIRST_RESID 3 DATA SEQUENCE KTTRAINKKK KFVADGVFNA ELHSFFSKSL QDAGYAGIEV RRTPTKTEIR DATA SEQUENCE IKATKPQQVI GVEGKKHKEL TQFLQKRFGY SDDQIQIWAE PIKFKGLCAS DATA SEQUENCE AQVEAMNYKL LKDVPVRLAA NYIIKSVIQD GAKGCEIIIS GKLKQQRAKT DATA SEQUENCE MKFKQGYMIC TGQPKNDYID VAVRHVFFKQ GIMGVKVKIM LPYEPNPAKK DATA SEQUENCE FGVKTPIPDN VIIHPPKQIT DDKEIRTAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.005 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.504 32.500 0.006 0.000 1.064 4 T N 3.228 117.782 114.554 0.001 0.000 2.695 4 T HA -0.053 4.297 4.350 0.000 0.000 0.264 4 T C 0.873 175.575 174.700 0.003 0.000 0.993 4 T CA 1.413 63.512 62.100 -0.001 0.000 1.248 4 T CB -0.101 68.760 68.868 -0.012 0.000 0.946 4 T HN 0.719 nan 8.240 nan 0.000 0.526 5 T N 3.726 118.285 114.554 0.009 0.000 1.646 5 T HA -0.336 4.014 4.350 0.000 0.000 0.088 5 T C 0.895 175.599 174.700 0.008 0.000 1.829 5 T CA 1.713 63.819 62.100 0.010 0.000 0.750 5 T CB -0.525 68.350 68.868 0.013 0.000 0.768 5 T HN 0.860 nan 8.240 nan 0.000 0.392 6 R N 1.937 122.441 120.500 0.007 0.000 2.368 6 R HA 0.739 5.079 4.340 0.000 0.000 0.302 6 R C -0.346 175.958 176.300 0.007 0.000 1.002 6 R CA -0.562 55.542 56.100 0.008 0.000 0.929 6 R CB 1.267 31.573 30.300 0.009 0.000 1.073 6 R HN 0.601 nan 8.270 nan 0.000 0.464 7 A N 4.397 127.223 122.820 0.010 0.000 2.388 7 A HA 0.533 4.853 4.320 0.000 0.000 0.257 7 A C -0.099 177.495 177.584 0.017 0.000 1.095 7 A CA -0.606 51.439 52.037 0.013 0.000 0.791 7 A CB 0.311 19.320 19.000 0.015 0.000 1.029 7 A HN 0.772 nan 8.150 nan 0.000 0.489 8 I N 1.642 122.226 120.570 0.023 0.000 2.656 8 I HA 0.177 4.347 4.170 0.000 0.000 0.292 8 I C -0.572 175.574 176.117 0.048 0.000 1.144 8 I CA -0.963 60.355 61.300 0.031 0.000 1.038 8 I CB 2.002 40.017 38.000 0.025 0.000 1.244 8 I HN 0.608 nan 8.210 nan 0.000 0.420 9 N N 6.487 125.217 118.700 0.050 0.000 2.236 9 N HA -0.068 4.672 4.740 0.000 0.000 0.274 9 N C 0.969 176.537 175.510 0.096 0.000 1.339 9 N CA 0.249 53.335 53.050 0.060 0.000 0.845 9 N CB 0.729 39.248 38.487 0.052 0.000 1.091 9 N HN 0.594 nan 8.380 nan 0.000 0.489 10 K N 3.252 123.719 120.400 0.111 0.000 2.293 10 K HA -0.205 4.115 4.320 0.000 0.000 0.204 10 K C 1.012 177.760 176.600 0.247 0.000 1.045 10 K CA 1.284 57.695 56.287 0.206 0.000 0.933 10 K CB 0.016 32.611 32.500 0.158 0.000 0.736 10 K HN 0.518 nan 8.250 nan 0.000 0.463 11 K N 1.477 121.953 120.400 0.127 0.000 1.980 11 K HA -0.080 4.240 4.320 0.000 0.000 0.208 11 K C 2.311 178.997 176.600 0.144 0.000 1.043 11 K CA 0.979 57.329 56.287 0.105 0.000 0.938 11 K CB -0.176 32.356 32.500 0.053 0.000 0.724 11 K HN 0.060 nan 8.250 nan 0.000 0.438 12 K N 2.042 122.504 120.400 0.104 0.000 2.074 12 K HA -0.237 4.083 4.320 0.000 0.000 0.209 12 K C 2.116 178.773 176.600 0.095 0.000 1.048 12 K CA 2.093 58.432 56.287 0.087 0.000 0.926 12 K CB -0.021 32.516 32.500 0.061 0.000 0.713 12 K HN 0.143 nan 8.250 nan 0.000 0.444 13 K N -1.061 119.401 120.400 0.103 0.000 2.155 13 K HA -0.098 4.222 4.320 0.000 0.000 0.203 13 K C 1.917 178.539 176.600 0.036 0.000 1.052 13 K CA 1.077 57.395 56.287 0.051 0.000 0.948 13 K CB -0.277 32.235 32.500 0.020 0.000 0.728 13 K HN 0.026 nan 8.250 nan 0.000 0.448 14 F N 1.579 121.546 119.950 0.027 0.000 2.128 14 F HA -0.128 4.399 4.527 0.000 0.000 0.295 14 F C 2.420 178.248 175.800 0.047 0.000 1.100 14 F CA 0.919 58.939 58.000 0.034 0.000 1.260 14 F CB -0.231 38.786 39.000 0.028 0.000 1.009 14 F HN -0.162 nan 8.300 nan 0.000 0.476 15 V N -0.129 119.925 119.914 0.233 0.000 2.392 15 V HA -0.308 3.812 4.120 0.000 0.000 0.249 15 V C 2.363 178.530 176.094 0.123 0.000 1.059 15 V CA 1.980 64.373 62.300 0.156 0.000 1.051 15 V CB -0.723 31.170 31.823 0.117 0.000 0.658 15 V HN 0.329 nan 8.190 nan 0.000 0.455 16 A N -0.628 122.251 122.820 0.097 0.000 1.902 16 A HA -0.244 4.076 4.320 0.000 0.000 0.217 16 A C 1.999 179.642 177.584 0.098 0.000 1.181 16 A CA 1.956 54.042 52.037 0.083 0.000 0.623 16 A CB -0.725 18.300 19.000 0.042 0.000 0.818 16 A HN 0.635 nan 8.150 nan 0.000 0.443 17 D N -0.263 120.163 120.400 0.042 0.000 2.092 17 D HA -0.126 4.514 4.640 0.000 0.000 0.193 17 D C 2.125 178.512 176.300 0.146 0.000 0.994 17 D CA 1.667 55.692 54.000 0.042 0.000 0.828 17 D CB -0.754 39.959 40.800 -0.146 0.000 0.963 17 D HN 0.437 nan 8.370 nan 0.000 0.450 18 G N 0.927 109.806 108.800 0.132 0.000 2.446 18 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 18 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 18 G C 1.913 176.895 174.900 0.138 0.000 1.168 18 G CA 1.055 46.236 45.100 0.134 0.000 0.771 18 G HN 0.243 nan 8.290 nan 0.000 0.551 19 V N 0.568 120.573 119.914 0.150 0.000 2.392 19 V HA -0.163 3.957 4.120 0.000 0.000 0.249 19 V C 2.352 178.568 176.094 0.203 0.000 1.059 19 V CA 1.837 64.229 62.300 0.155 0.000 1.051 19 V CB -0.700 31.212 31.823 0.149 0.000 0.658 19 V HN 0.377 nan 8.190 nan 0.000 0.455 20 F N 2.001 122.000 119.950 0.081 0.000 2.134 20 F HA -0.156 4.371 4.527 0.000 0.000 0.299 20 F C 2.089 177.945 175.800 0.094 0.000 1.097 20 F CA 2.011 60.061 58.000 0.082 0.000 1.264 20 F CB -0.539 38.475 39.000 0.024 0.000 1.001 20 F HN 0.165 nan 8.300 nan 0.000 0.479 21 N N 0.472 119.175 118.700 0.004 0.000 2.120 21 N HA -0.111 4.629 4.740 0.000 0.000 0.188 21 N C 1.839 177.360 175.510 0.018 0.000 1.024 21 N CA 1.557 54.566 53.050 -0.068 0.000 0.852 21 N CB -0.575 37.946 38.487 0.056 0.000 1.003 21 N HN 0.387 nan 8.380 nan 0.000 0.424 22 A N 0.239 123.100 122.820 0.068 0.000 2.119 22 A HA -0.041 4.279 4.320 0.000 0.000 0.217 22 A C 1.957 179.621 177.584 0.134 0.000 1.153 22 A CA 0.858 52.959 52.037 0.106 0.000 0.692 22 A CB -0.153 18.895 19.000 0.081 0.000 0.799 22 A HN 0.152 nan 8.150 nan 0.000 0.458 23 E N 0.072 120.322 120.200 0.084 0.000 2.051 23 E HA -0.064 4.286 4.350 0.000 0.000 0.189 23 E C 2.004 178.683 176.600 0.131 0.000 0.979 23 E CA 0.755 57.219 56.400 0.107 0.000 0.803 23 E CB -0.262 29.514 29.700 0.125 0.000 0.761 23 E HN 0.664 nan 8.360 nan 0.000 0.451 24 L N -0.026 121.215 121.223 0.031 0.000 2.042 24 L HA -0.221 4.119 4.340 0.000 0.000 0.210 24 L C 2.554 179.691 176.870 0.445 0.000 1.076 24 L CA 1.317 56.303 54.840 0.242 0.000 0.749 24 L CB -0.505 41.618 42.059 0.106 0.000 0.893 24 L HN 0.211 nan 8.230 nan 0.000 0.432 25 H N -0.977 118.244 119.070 0.252 0.000 2.352 25 H HA -0.191 4.365 4.556 0.000 0.000 0.299 25 H C 2.575 178.052 175.328 0.248 0.000 1.097 25 H CA 1.884 58.108 56.048 0.294 0.000 1.311 25 H CB 0.186 30.065 29.762 0.195 0.000 1.377 25 H HN 0.241 nan 8.280 nan 0.000 0.504 26 S N -0.706 115.177 115.700 0.305 0.000 2.387 26 S HA -0.165 4.305 4.470 0.000 0.000 0.226 26 S C 2.095 176.763 174.600 0.114 0.000 1.026 26 S CA 0.982 59.300 58.200 0.197 0.000 0.972 26 S CB -0.588 62.708 63.200 0.160 0.000 0.814 26 S HN 0.466 nan 8.310 nan 0.000 0.477 27 F N 1.746 121.665 119.950 -0.052 0.000 2.069 27 F HA 0.017 4.544 4.527 0.000 0.000 0.298 27 F C 1.495 177.068 175.800 -0.378 0.000 1.113 27 F CA 1.333 59.186 58.000 -0.244 0.000 1.214 27 F CB -1.081 37.708 39.000 -0.351 0.000 0.978 27 F HN 0.275 nan 8.300 nan 0.000 0.474 28 F N 1.257 120.808 119.950 -0.665 0.000 2.014 28 F HA -0.178 4.349 4.527 0.000 0.000 0.295 28 F C 3.092 178.403 175.800 -0.815 0.000 1.145 28 F CA 2.083 59.508 58.000 -0.959 0.000 1.178 28 F CB -1.500 36.919 39.000 -0.969 0.000 0.972 28 F HN 0.078 nan 8.300 nan 0.000 0.476 29 S N 0.332 115.743 115.700 -0.482 0.000 2.389 29 S HA -0.328 4.142 4.470 0.000 0.000 0.231 29 S C 1.864 176.401 174.600 -0.105 0.000 1.052 29 S CA 1.810 59.918 58.200 -0.154 0.000 1.053 29 S CB -0.876 62.471 63.200 0.245 0.000 0.886 29 S HN 0.411 nan 8.310 nan 0.000 0.456 30 K N 1.223 121.553 120.400 -0.116 0.000 2.097 30 K HA -0.042 4.278 4.320 0.000 0.000 0.205 30 K C 2.714 179.227 176.600 -0.145 0.000 1.050 30 K CA 1.592 57.827 56.287 -0.087 0.000 0.938 30 K CB -0.248 32.221 32.500 -0.052 0.000 0.718 30 K HN 0.706 nan 8.250 nan 0.000 0.442 31 S N 0.738 116.271 115.700 -0.278 0.000 2.427 31 S HA 0.065 4.535 4.470 0.000 0.000 0.224 31 S C 1.399 175.876 174.600 -0.205 0.000 1.047 31 S CA 0.049 58.093 58.200 -0.260 0.000 0.953 31 S CB -0.185 62.776 63.200 -0.397 0.000 0.824 31 S HN 0.108 nan 8.310 nan 0.000 0.502 32 L N 2.037 123.098 121.223 -0.270 0.000 2.912 32 L HA 0.253 4.593 4.340 0.000 0.000 0.246 32 L C 1.233 178.047 176.870 -0.094 0.000 1.371 32 L CA 0.113 54.845 54.840 -0.181 0.000 1.196 32 L CB -0.605 41.300 42.059 -0.256 0.000 1.596 32 L HN 0.402 nan 8.230 nan 0.000 0.429 33 Q N 0.173 119.935 119.800 -0.063 0.000 2.294 33 Q HA -0.021 4.319 4.340 0.000 0.000 0.256 33 Q C 0.138 176.141 176.000 0.005 0.000 0.907 33 Q CA 0.116 55.916 55.803 -0.006 0.000 0.954 33 Q CB 0.289 29.028 28.738 0.001 0.000 1.102 33 Q HN 0.544 nan 8.270 nan 0.000 0.429 34 D N -0.856 119.541 120.400 -0.005 0.000 2.871 34 D HA 0.120 4.760 4.640 0.000 0.000 0.291 34 D C 0.077 176.367 176.300 -0.016 0.000 1.150 34 D CA 0.120 54.108 54.000 -0.020 0.000 0.999 34 D CB -0.013 40.770 40.800 -0.028 0.000 1.452 34 D HN 0.209 nan 8.370 nan 0.000 0.465 35 A N 1.101 123.924 122.820 0.005 0.000 2.295 35 A HA 0.585 4.905 4.320 0.000 0.000 0.318 35 A C 0.704 178.323 177.584 0.059 0.000 1.134 35 A CA -0.040 52.008 52.037 0.019 0.000 0.827 35 A CB 0.756 19.769 19.000 0.022 0.000 1.136 35 A HN 0.074 nan 8.150 nan 0.000 0.493 36 G N 0.743 109.575 108.800 0.054 0.000 2.239 36 G HA2 0.261 4.221 3.960 0.000 0.000 0.278 36 G HA3 0.261 4.221 3.960 0.000 0.000 0.278 36 G C -0.153 174.817 174.900 0.116 0.000 1.071 36 G CA 0.360 45.502 45.100 0.070 0.000 1.198 36 G HN 0.635 nan 8.290 nan 0.000 0.410 37 Y N 2.949 123.245 120.300 -0.007 0.000 2.301 37 Y HA 0.531 5.081 4.550 0.000 0.000 0.325 37 Y C 0.566 176.456 175.900 -0.016 0.000 1.203 37 Y CA -0.671 57.413 58.100 -0.026 0.000 1.255 37 Y CB 1.809 40.247 38.460 -0.037 0.000 1.232 37 Y HN 0.451 nan 8.280 nan 0.000 0.501 38 A N 3.168 125.563 122.820 -0.709 0.000 1.922 38 A HA 0.741 5.061 4.320 0.000 0.000 0.192 38 A C 0.552 177.653 177.584 -0.806 0.000 2.007 38 A CA 0.613 52.295 52.037 -0.591 0.000 1.054 38 A CB -0.322 18.533 19.000 -0.242 0.000 1.106 38 A HN 1.052 nan 8.150 nan 0.000 0.639 39 G N -1.210 107.232 108.800 -0.596 0.000 2.815 39 G HA2 0.561 4.521 3.960 0.000 0.000 0.305 39 G HA3 0.561 4.521 3.960 0.000 0.000 0.305 39 G C -1.823 172.996 174.900 -0.135 0.000 1.277 39 G CA -0.374 44.551 45.100 -0.292 0.000 0.795 39 G HN 0.459 nan 8.290 nan 0.000 0.528 40 I N 0.782 121.332 120.570 -0.033 0.000 2.563 40 I HA 0.243 4.413 4.170 0.000 0.000 0.285 40 I C -0.966 175.133 176.117 -0.030 0.000 1.123 40 I CA -0.441 60.822 61.300 -0.062 0.000 1.059 40 I CB 2.343 40.286 38.000 -0.096 0.000 1.229 40 I HN 0.385 nan 8.210 nan 0.000 0.442 41 E N 5.643 125.817 120.200 -0.044 0.000 1.996 41 E HA 0.310 4.660 4.350 0.000 0.000 0.280 41 E C -0.831 175.749 176.600 -0.033 0.000 1.092 41 E CA -0.361 56.019 56.400 -0.035 0.000 0.862 41 E CB 2.013 31.682 29.700 -0.052 0.000 1.066 41 E HN 0.227 nan 8.360 nan 0.000 0.396 42 V N 5.328 125.239 119.914 -0.005 0.000 2.328 42 V HA 0.205 4.325 4.120 0.000 0.000 0.278 42 V C -0.019 176.086 176.094 0.017 0.000 1.021 42 V CA -0.599 61.712 62.300 0.019 0.000 0.838 42 V CB 0.862 32.719 31.823 0.057 0.000 0.999 42 V HN 0.556 nan 8.190 nan 0.000 0.447 43 R N 5.210 125.709 120.500 -0.001 0.000 2.239 43 R HA 0.514 4.854 4.340 0.000 0.000 0.332 43 R C -0.282 176.014 176.300 -0.006 0.000 0.988 43 R CA -0.649 55.442 56.100 -0.016 0.000 0.859 43 R CB 1.544 31.817 30.300 -0.045 0.000 1.148 43 R HN 0.519 nan 8.270 nan 0.000 0.482 44 R N 1.720 122.213 120.500 -0.011 0.000 2.265 44 R HA 0.283 4.623 4.340 0.000 0.000 0.319 44 R C -0.771 175.496 176.300 -0.054 0.000 1.006 44 R CA 0.019 56.101 56.100 -0.030 0.000 0.880 44 R CB 1.334 31.605 30.300 -0.047 0.000 1.077 44 R HN 0.430 nan 8.270 nan 0.000 0.454 45 T N 5.141 119.660 114.554 -0.059 0.000 2.893 45 T HA 0.295 4.645 4.350 0.000 0.000 0.291 45 T C -1.940 172.708 174.700 -0.086 0.000 1.028 45 T CA -1.333 60.730 62.100 -0.062 0.000 0.995 45 T CB 1.932 70.771 68.868 -0.048 0.000 1.051 45 T HN 0.493 nan 8.240 nan 0.000 0.470 46 P HA -0.002 nan 4.420 nan 0.000 0.236 46 P C 0.753 177.979 177.300 -0.123 0.000 1.172 46 P CA 0.718 63.762 63.100 -0.093 0.000 0.759 46 P CB 0.088 31.751 31.700 -0.063 0.000 0.843 47 T N -1.015 113.473 114.554 -0.111 0.000 3.111 47 T HA 0.126 4.476 4.350 0.000 0.000 0.236 47 T C 0.555 175.168 174.700 -0.146 0.000 0.984 47 T CA 0.599 62.626 62.100 -0.121 0.000 1.195 47 T CB 0.253 69.083 68.868 -0.064 0.000 0.929 47 T HN 0.156 nan 8.240 nan 0.000 0.431 48 K N 1.738 122.084 120.400 -0.089 0.000 2.507 48 K HA 0.482 4.802 4.320 0.000 0.000 0.251 48 K C -1.480 175.106 176.600 -0.023 0.000 0.943 48 K CA -0.415 55.840 56.287 -0.052 0.000 0.794 48 K CB 2.179 34.683 32.500 0.007 0.000 1.188 48 K HN -0.091 nan 8.250 nan 0.000 0.428 49 T N 2.272 116.822 114.554 -0.006 0.000 2.729 49 T HA 0.085 4.435 4.350 0.000 0.000 0.296 49 T C -0.492 174.266 174.700 0.096 0.000 0.928 49 T CA -0.190 61.930 62.100 0.034 0.000 1.045 49 T CB 0.397 69.290 68.868 0.042 0.000 0.902 49 T HN 0.510 nan 8.240 nan 0.000 0.500 50 E N 4.846 125.096 120.200 0.084 0.000 2.102 50 E HA 0.345 4.695 4.350 0.000 0.000 0.263 50 E C -0.681 175.974 176.600 0.093 0.000 0.894 50 E CA -0.512 55.955 56.400 0.111 0.000 0.746 50 E CB 0.544 30.260 29.700 0.026 0.000 1.129 50 E HN 0.574 nan 8.360 nan 0.000 0.416 51 I N 4.588 125.254 120.570 0.160 0.000 2.396 51 I HA 0.315 4.485 4.170 0.000 0.000 0.292 51 I C 0.195 176.365 176.117 0.089 0.000 0.999 51 I CA -0.605 60.750 61.300 0.092 0.000 1.310 51 I CB 1.091 39.166 38.000 0.125 0.000 1.404 51 I HN 0.410 nan 8.210 nan 0.000 0.496 52 R N 7.234 127.724 120.500 -0.017 0.000 2.412 52 R HA 0.507 4.847 4.340 0.000 0.000 0.304 52 R C -1.051 175.213 176.300 -0.059 0.000 1.066 52 R CA -0.661 55.438 56.100 -0.001 0.000 0.923 52 R CB 1.355 31.616 30.300 -0.064 0.000 1.156 52 R HN 0.535 nan 8.270 nan 0.000 0.513 53 I N 3.343 123.875 120.570 -0.063 0.000 2.416 53 I HA 0.132 4.302 4.170 0.000 0.000 0.288 53 I C 0.168 176.294 176.117 0.015 0.000 1.051 53 I CA -0.160 61.094 61.300 -0.076 0.000 1.375 53 I CB 0.695 38.627 38.000 -0.113 0.000 1.407 53 I HN 0.250 nan 8.210 nan 0.000 0.516 54 K N 6.247 126.656 120.400 0.015 0.000 2.213 54 K HA 0.812 5.132 4.320 0.000 0.000 0.270 54 K C -0.668 175.948 176.600 0.027 0.000 1.002 54 K CA -0.487 55.801 56.287 0.003 0.000 0.868 54 K CB 1.943 34.419 32.500 -0.041 0.000 1.093 54 K HN 0.693 nan 8.250 nan 0.000 0.454 55 A N 1.608 124.454 122.820 0.044 0.000 2.532 55 A HA 0.463 4.783 4.320 0.000 0.000 0.290 55 A C 0.494 178.097 177.584 0.032 0.000 1.143 55 A CA -0.710 51.362 52.037 0.058 0.000 0.728 55 A CB 1.432 20.486 19.000 0.090 0.000 1.317 55 A HN 0.596 nan 8.150 nan 0.000 0.414 56 T N 0.246 114.819 114.554 0.032 0.000 2.978 56 T HA 0.050 4.400 4.350 0.000 0.000 0.262 56 T C 0.612 175.321 174.700 0.015 0.000 1.063 56 T CA 1.443 63.555 62.100 0.020 0.000 1.140 56 T CB -0.222 68.659 68.868 0.022 0.000 0.886 56 T HN 0.554 nan 8.240 nan 0.000 0.470 57 K N 1.478 121.890 120.400 0.019 0.000 2.901 57 K HA 0.214 4.534 4.320 0.000 0.000 0.199 57 K C -2.042 174.566 176.600 0.014 0.000 1.140 57 K CA -1.590 54.702 56.287 0.009 0.000 1.030 57 K CB 1.269 33.770 32.500 0.002 0.000 1.437 57 K HN 0.096 nan 8.250 nan 0.000 0.552 58 P HA -0.312 nan 4.420 nan 0.000 0.218 58 P C 1.302 178.607 177.300 0.008 0.000 1.152 58 P CA 1.425 64.536 63.100 0.018 0.000 0.857 58 P CB 0.484 32.194 31.700 0.016 0.000 0.787 59 Q N 0.170 119.971 119.800 0.001 0.000 2.173 59 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 59 Q C 2.372 178.372 176.000 -0.000 0.000 0.989 59 Q CA 1.882 57.683 55.803 -0.004 0.000 0.872 59 Q CB -0.968 27.766 28.738 -0.008 0.000 0.909 59 Q HN 0.292 nan 8.270 nan 0.000 0.420 60 Q N -0.827 118.975 119.800 0.002 0.000 2.167 60 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 60 Q C 2.147 178.156 176.000 0.015 0.000 0.970 60 Q CA 1.502 57.308 55.803 0.004 0.000 0.855 60 Q CB -0.192 28.545 28.738 -0.001 0.000 0.911 60 Q HN 0.417 nan 8.270 nan 0.000 0.438 61 V N 1.047 120.975 119.914 0.023 0.000 2.270 61 V HA -0.247 3.873 4.120 0.000 0.000 0.245 61 V C 2.377 178.504 176.094 0.056 0.000 1.043 61 V CA 1.576 63.901 62.300 0.041 0.000 1.014 61 V CB -0.882 30.969 31.823 0.047 0.000 0.645 61 V HN 0.223 nan 8.190 nan 0.000 0.447 62 I N 0.579 121.165 120.570 0.027 0.000 2.248 62 I HA 0.040 4.210 4.170 0.000 0.000 0.248 62 I C 1.517 177.673 176.117 0.066 0.000 1.107 62 I CA 1.337 62.653 61.300 0.027 0.000 1.373 62 I CB -1.044 36.941 38.000 -0.025 0.000 1.055 62 I HN 0.583 nan 8.210 nan 0.000 0.418 63 G N -0.177 108.647 108.800 0.040 0.000 2.512 63 G HA2 -0.185 3.775 3.960 0.000 0.000 0.210 63 G HA3 -0.185 3.775 3.960 0.000 0.000 0.210 63 G C 0.129 175.041 174.900 0.020 0.000 1.295 63 G CA -0.352 44.769 45.100 0.035 0.000 0.934 63 G HN -0.024 nan 8.290 nan 0.000 0.554 64 V N 0.055 119.979 119.914 0.017 0.000 2.418 64 V HA 0.143 4.263 4.120 0.000 0.000 0.208 64 V C 2.411 178.510 176.094 0.009 0.000 1.093 64 V CA 1.976 64.281 62.300 0.009 0.000 1.139 64 V CB -0.695 31.132 31.823 0.006 0.000 0.720 64 V HN 0.689 nan 8.190 nan 0.000 0.483 65 E N 0.878 121.083 120.200 0.007 0.000 2.338 65 E HA 0.031 4.381 4.350 0.000 0.000 0.197 65 E C 1.407 178.016 176.600 0.014 0.000 1.007 65 E CA 1.197 57.601 56.400 0.006 0.000 0.849 65 E CB 0.049 29.749 29.700 0.000 0.000 0.774 65 E HN 0.893 nan 8.360 nan 0.000 0.506 66 G N 0.791 109.607 108.800 0.027 0.000 2.215 66 G HA2 -0.133 3.827 3.960 0.000 0.000 0.187 66 G HA3 -0.133 3.827 3.960 0.000 0.000 0.187 66 G C 0.840 175.771 174.900 0.052 0.000 1.039 66 G CA -0.087 45.049 45.100 0.059 0.000 0.771 66 G HN -0.060 nan 8.290 nan 0.000 0.507 67 K N 0.441 120.859 120.400 0.031 0.000 1.969 67 K HA -0.116 4.204 4.320 0.000 0.000 0.223 67 K C 2.402 179.020 176.600 0.029 0.000 1.048 67 K CA 1.894 58.190 56.287 0.016 0.000 0.983 67 K CB -0.289 32.221 32.500 0.017 0.000 0.738 67 K HN 0.251 nan 8.250 nan 0.000 0.446 68 K N 0.486 120.923 120.400 0.060 0.000 2.020 68 K HA -0.221 4.099 4.320 0.000 0.000 0.212 68 K C 2.210 178.885 176.600 0.126 0.000 1.050 68 K CA 1.949 58.290 56.287 0.091 0.000 0.929 68 K CB -0.782 31.769 32.500 0.085 0.000 0.714 68 K HN 0.285 nan 8.250 nan 0.000 0.443 69 H N 0.544 119.636 119.070 0.038 0.000 2.325 69 H HA -0.145 4.411 4.556 0.000 0.000 0.293 69 H C 1.392 176.745 175.328 0.041 0.000 1.106 69 H CA 2.426 58.498 56.048 0.040 0.000 1.247 69 H CB 0.078 29.840 29.762 -0.000 0.000 1.359 69 H HN 0.223 nan 8.280 nan 0.000 0.488 70 K N -0.124 120.160 120.400 -0.193 0.000 2.116 70 K HA -0.050 4.270 4.320 0.000 0.000 0.203 70 K C 2.314 178.814 176.600 -0.167 0.000 1.052 70 K CA 1.098 57.228 56.287 -0.261 0.000 0.952 70 K CB 0.096 32.489 32.500 -0.177 0.000 0.729 70 K HN 0.486 nan 8.250 nan 0.000 0.446 71 E N 1.122 121.262 120.200 -0.101 0.000 2.058 71 E HA -0.180 4.170 4.350 0.000 0.000 0.194 71 E C 2.091 178.712 176.600 0.036 0.000 0.997 71 E CA 1.051 57.352 56.400 -0.166 0.000 0.801 71 E CB -0.101 29.610 29.700 0.018 0.000 0.746 71 E HN 0.239 nan 8.360 nan 0.000 0.450 72 L N 0.548 121.917 121.223 0.245 0.000 2.023 72 L HA -0.127 4.213 4.340 0.000 0.000 0.205 72 L C 2.644 179.703 176.870 0.315 0.000 1.073 72 L CA 1.335 56.438 54.840 0.438 0.000 0.745 72 L CB -0.978 41.306 42.059 0.375 0.000 0.900 72 L HN 0.157 nan 8.230 nan 0.000 0.435 73 T N -0.634 114.008 114.554 0.146 0.000 2.699 73 T HA -0.250 4.100 4.350 0.000 0.000 0.268 73 T C 1.958 176.696 174.700 0.063 0.000 1.036 73 T CA 1.433 63.587 62.100 0.090 0.000 1.147 73 T CB -0.167 68.646 68.868 -0.092 0.000 0.862 73 T HN 0.351 nan 8.240 nan 0.000 0.446 74 Q N -0.526 119.254 119.800 -0.032 0.000 2.049 74 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 74 Q C 2.154 178.145 176.000 -0.015 0.000 0.971 74 Q CA 1.067 56.822 55.803 -0.079 0.000 0.833 74 Q CB -0.263 28.345 28.738 -0.217 0.000 0.896 74 Q HN 0.434 nan 8.270 nan 0.000 0.434 75 F N 1.155 121.114 119.950 0.015 0.000 2.120 75 F HA -0.251 4.276 4.527 0.000 0.000 0.300 75 F C 2.117 177.855 175.800 -0.104 0.000 1.095 75 F CA 1.151 59.123 58.000 -0.047 0.000 1.249 75 F CB -0.563 38.438 39.000 0.002 0.000 0.995 75 F HN 0.056 nan 8.300 nan 0.000 0.480 76 L N -0.842 120.484 121.223 0.171 0.000 2.056 76 L HA -0.240 4.100 4.340 0.000 0.000 0.207 76 L C 2.362 179.415 176.870 0.304 0.000 1.078 76 L CA 1.268 56.248 54.840 0.234 0.000 0.749 76 L CB -0.939 41.270 42.059 0.251 0.000 0.901 76 L HN 0.162 nan 8.230 nan 0.000 0.433 77 Q N -0.003 119.914 119.800 0.194 0.000 2.248 77 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 77 Q C 2.015 178.070 176.000 0.091 0.000 0.984 77 Q CA 1.044 56.938 55.803 0.151 0.000 0.875 77 Q CB -0.049 28.737 28.738 0.080 0.000 0.910 77 Q HN 0.350 nan 8.270 nan 0.000 0.433 78 K N 0.296 120.732 120.400 0.060 0.000 2.217 78 K HA -0.020 4.300 4.320 0.000 0.000 0.202 78 K C 1.788 178.329 176.600 -0.099 0.000 1.051 78 K CA 0.871 57.156 56.287 -0.004 0.000 0.952 78 K CB 0.048 32.569 32.500 0.035 0.000 0.736 78 K HN 0.203 nan 8.250 nan 0.000 0.453 79 R N -0.439 119.937 120.500 -0.206 0.000 2.123 79 R HA 0.105 4.445 4.340 0.000 0.000 0.209 79 R C 0.202 176.136 176.300 -0.611 0.000 1.078 79 R CA 0.622 56.353 56.100 -0.616 0.000 1.028 79 R CB 0.385 29.925 30.300 -1.265 0.000 0.939 79 R HN 0.110 nan 8.270 nan 0.000 0.463 80 F N -0.220 119.758 119.950 0.046 0.000 2.619 80 F HA 0.412 4.939 4.527 0.000 0.000 0.382 80 F C 0.500 176.359 175.800 0.099 0.000 1.466 80 F CA -1.411 56.629 58.000 0.066 0.000 1.137 80 F CB -0.172 38.877 39.000 0.080 0.000 1.205 80 F HN -0.157 nan 8.300 nan 0.000 0.525 81 G N -0.130 108.804 108.800 0.223 0.000 2.647 81 G HA2 0.176 4.136 3.960 0.000 0.000 0.234 81 G HA3 0.176 4.136 3.960 0.000 0.000 0.234 81 G C -1.199 173.822 174.900 0.201 0.000 1.252 81 G CA 0.327 45.531 45.100 0.172 0.000 0.846 81 G HN 0.522 nan 8.290 nan 0.000 0.589 82 Y N -0.103 120.235 120.300 0.064 0.000 3.090 82 Y HA 0.080 4.630 4.550 0.000 0.000 0.225 82 Y C 1.615 177.537 175.900 0.038 0.000 0.820 82 Y CA -0.162 57.966 58.100 0.047 0.000 1.203 82 Y CB -0.320 38.171 38.460 0.052 0.000 1.137 82 Y HN 0.800 nan 8.280 nan 0.000 0.518 83 S N -1.581 114.184 115.700 0.108 0.000 2.497 83 S HA -0.254 4.216 4.470 0.000 0.000 0.260 83 S C 1.196 175.865 174.600 0.115 0.000 0.988 83 S CA 1.696 59.944 58.200 0.081 0.000 0.967 83 S CB -0.095 63.115 63.200 0.017 0.000 0.741 83 S HN 0.681 nan 8.310 nan 0.000 0.521 84 D N 2.107 122.636 120.400 0.216 0.000 2.636 84 D HA -0.061 4.579 4.640 0.000 0.000 0.256 84 D C 0.623 177.010 176.300 0.145 0.000 1.280 84 D CA 0.504 54.626 54.000 0.203 0.000 0.910 84 D CB -0.921 40.083 40.800 0.340 0.000 1.045 84 D HN 0.393 nan 8.370 nan 0.000 0.472 85 D N 0.179 120.649 120.400 0.115 0.000 3.041 85 D HA -0.278 4.362 4.640 0.000 0.000 0.214 85 D C 1.197 177.556 176.300 0.099 0.000 1.153 85 D CA 0.892 54.947 54.000 0.091 0.000 0.972 85 D CB -0.447 40.395 40.800 0.069 0.000 1.126 85 D HN 0.528 nan 8.370 nan 0.000 0.400 86 Q N -0.052 119.807 119.800 0.098 0.000 2.029 86 Q HA -0.115 4.225 4.340 0.000 0.000 0.209 86 Q C 1.414 177.453 176.000 0.065 0.000 0.999 86 Q CA 1.133 56.948 55.803 0.021 0.000 0.857 86 Q CB -0.031 28.619 28.738 -0.145 0.000 0.926 86 Q HN 0.530 nan 8.270 nan 0.000 0.415 87 I N 2.018 122.655 120.570 0.111 0.000 2.278 87 I HA 0.025 4.195 4.170 0.000 0.000 0.300 87 I C 0.178 176.398 176.117 0.171 0.000 1.174 87 I CA 0.041 61.428 61.300 0.144 0.000 1.347 87 I CB 0.060 38.162 38.000 0.171 0.000 1.473 87 I HN 0.191 nan 8.210 nan 0.000 0.595 88 Q N 6.736 126.657 119.800 0.202 0.000 2.293 88 Q HA 0.565 4.905 4.340 0.000 0.000 0.261 88 Q C -0.957 175.244 176.000 0.335 0.000 0.960 88 Q CA -0.716 55.226 55.803 0.232 0.000 0.882 88 Q CB 2.084 30.961 28.738 0.231 0.000 1.275 88 Q HN 0.556 nan 8.270 nan 0.000 0.445 89 I N 2.626 123.388 120.570 0.321 0.000 2.498 89 I HA 0.426 4.596 4.170 0.000 0.000 0.301 89 I C -1.022 175.219 176.117 0.207 0.000 0.984 89 I CA -0.763 60.756 61.300 0.366 0.000 1.204 89 I CB 1.016 39.250 38.000 0.390 0.000 1.362 89 I HN 0.566 nan 8.210 nan 0.000 0.471 90 W N 3.379 124.700 121.300 0.035 0.000 2.883 90 W HA 0.668 5.328 4.660 0.000 0.000 0.335 90 W C -0.559 175.934 176.519 -0.042 0.000 1.083 90 W CA -0.701 56.625 57.345 -0.032 0.000 1.233 90 W CB 1.791 31.238 29.460 -0.022 0.000 1.412 90 W HN 0.405 nan 8.180 nan 0.000 0.490 91 A N 2.591 125.501 122.820 0.150 0.000 2.258 91 A HA 0.608 4.928 4.320 0.000 0.000 0.316 91 A C -0.281 177.357 177.584 0.090 0.000 1.279 91 A CA -0.579 51.511 52.037 0.088 0.000 0.876 91 A CB 0.476 19.497 19.000 0.035 0.000 1.170 91 A HN 0.633 nan 8.150 nan 0.000 0.520 92 E N 3.301 123.544 120.200 0.071 0.000 2.313 92 E HA 0.357 4.707 4.350 0.000 0.000 0.272 92 E C -2.404 174.217 176.600 0.036 0.000 1.038 92 E CA -1.771 54.660 56.400 0.052 0.000 0.863 92 E CB 1.460 31.177 29.700 0.028 0.000 1.060 92 E HN 0.496 nan 8.360 nan 0.000 0.402 93 P HA 0.246 nan 4.420 nan 0.000 0.292 93 P C -0.510 176.804 177.300 0.022 0.000 1.287 93 P CA -0.187 62.926 63.100 0.020 0.000 0.800 93 P CB 0.768 32.475 31.700 0.013 0.000 0.945 94 I N 4.917 125.500 120.570 0.020 0.000 2.269 94 I HA 0.035 4.205 4.170 0.000 0.000 0.293 94 I C 1.653 177.793 176.117 0.039 0.000 1.106 94 I CA -0.588 60.732 61.300 0.032 0.000 1.248 94 I CB 0.503 38.517 38.000 0.023 0.000 1.444 94 I HN 0.246 nan 8.210 nan 0.000 0.497 95 K N 4.952 125.388 120.400 0.061 0.000 1.988 95 K HA -0.192 4.128 4.320 0.000 0.000 0.231 95 K C 0.300 176.858 176.600 -0.070 0.000 1.044 95 K CA 1.918 58.209 56.287 0.006 0.000 1.013 95 K CB -0.577 32.005 32.500 0.136 0.000 0.736 95 K HN 0.294 nan 8.250 nan 0.000 0.446 96 F N 2.638 122.529 119.950 -0.098 0.000 2.423 96 F HA 0.166 4.693 4.527 0.000 0.000 0.356 96 F C 1.643 177.387 175.800 -0.095 0.000 1.170 96 F CA -0.528 57.395 58.000 -0.128 0.000 1.163 96 F CB 0.493 39.361 39.000 -0.220 0.000 1.318 96 F HN 0.112 nan 8.300 nan 0.000 0.569 97 K N 2.563 122.993 120.400 0.051 0.000 2.015 97 K HA -0.190 4.130 4.320 0.000 0.000 0.216 97 K C 2.054 178.672 176.600 0.030 0.000 1.052 97 K CA 1.891 58.195 56.287 0.030 0.000 0.937 97 K CB -0.685 31.819 32.500 0.007 0.000 0.719 97 K HN 0.788 nan 8.250 nan 0.000 0.446 98 G N 1.065 109.878 108.800 0.022 0.000 2.615 98 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 98 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 98 G C 1.187 176.082 174.900 -0.009 0.000 1.135 98 G CA 0.359 45.457 45.100 -0.003 0.000 0.772 98 G HN 0.337 nan 8.290 nan 0.000 0.542 99 L N -0.334 120.889 121.223 -0.001 0.000 2.590 99 L HA 0.413 4.753 4.340 0.000 0.000 0.227 99 L C 1.052 177.903 176.870 -0.032 0.000 1.099 99 L CA -0.138 54.673 54.840 -0.047 0.000 0.872 99 L CB 0.365 42.349 42.059 -0.125 0.000 1.088 99 L HN 0.150 nan 8.230 nan 0.000 0.479 100 C N -0.329 118.965 119.300 -0.010 0.000 2.285 100 C HA 0.638 5.098 4.460 0.000 0.000 0.335 100 C C 1.914 176.902 174.990 -0.003 0.000 1.267 100 C CA -0.124 58.888 59.018 -0.011 0.000 1.762 100 C CB 0.185 27.920 27.740 -0.008 0.000 2.365 100 C HN 0.564 nan 8.230 nan 0.000 0.527 101 A N 3.978 126.796 122.820 -0.004 0.000 1.898 101 A HA -0.008 4.312 4.320 0.000 0.000 0.214 101 A C 2.408 180.001 177.584 0.014 0.000 1.183 101 A CA 1.798 53.840 52.037 0.008 0.000 0.622 101 A CB -0.986 18.019 19.000 0.009 0.000 0.824 101 A HN 1.015 nan 8.150 nan 0.000 0.444 102 S N -0.173 115.528 115.700 0.001 0.000 2.392 102 S HA -0.181 4.289 4.470 0.000 0.000 0.232 102 S C 2.084 176.701 174.600 0.028 0.000 1.041 102 S CA 1.914 60.118 58.200 0.007 0.000 1.026 102 S CB -0.430 62.748 63.200 -0.036 0.000 0.845 102 S HN 0.803 nan 8.310 nan 0.000 0.465 103 A N 1.016 123.850 122.820 0.022 0.000 1.854 103 A HA -0.028 4.292 4.320 0.000 0.000 0.214 103 A C 2.194 179.811 177.584 0.055 0.000 1.192 103 A CA 1.256 53.316 52.037 0.040 0.000 0.611 103 A CB -0.784 18.234 19.000 0.029 0.000 0.832 103 A HN 0.548 nan 8.150 nan 0.000 0.442 104 Q N 0.077 119.905 119.800 0.047 0.000 2.152 104 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 104 Q C 2.292 178.340 176.000 0.079 0.000 0.985 104 Q CA 1.748 57.587 55.803 0.060 0.000 0.863 104 Q CB -0.901 27.860 28.738 0.039 0.000 0.904 104 Q HN 0.514 nan 8.270 nan 0.000 0.422 105 V N 1.025 120.980 119.914 0.070 0.000 2.343 105 V HA -0.253 3.867 4.120 0.000 0.000 0.247 105 V C 2.301 178.456 176.094 0.101 0.000 1.051 105 V CA 2.101 64.448 62.300 0.078 0.000 1.036 105 V CB -0.639 31.221 31.823 0.061 0.000 0.654 105 V HN 0.408 nan 8.190 nan 0.000 0.451 106 E N 0.334 120.594 120.200 0.100 0.000 2.110 106 E HA -0.205 4.145 4.350 0.000 0.000 0.193 106 E C 2.246 178.937 176.600 0.152 0.000 0.988 106 E CA 1.233 57.704 56.400 0.117 0.000 0.804 106 E CB -0.219 29.538 29.700 0.095 0.000 0.745 106 E HN 0.575 nan 8.360 nan 0.000 0.458 107 A N 0.766 123.672 122.820 0.145 0.000 1.902 107 A HA -0.203 4.117 4.320 0.000 0.000 0.217 107 A C 2.104 179.818 177.584 0.217 0.000 1.181 107 A CA 1.755 53.907 52.037 0.192 0.000 0.623 107 A CB -0.509 18.598 19.000 0.178 0.000 0.818 107 A HN 0.405 nan 8.150 nan 0.000 0.443 108 M N 0.384 120.085 119.600 0.169 0.000 2.200 108 M HA -0.073 4.407 4.480 0.000 0.000 0.265 108 M C 1.678 178.065 176.300 0.146 0.000 1.066 108 M CA 2.050 57.438 55.300 0.145 0.000 1.127 108 M CB -0.819 31.853 32.600 0.121 0.000 1.379 108 M HN 0.583 nan 8.290 nan 0.000 0.420 109 N N -1.357 117.441 118.700 0.163 0.000 2.223 109 N HA -0.241 4.499 4.740 0.000 0.000 0.185 109 N C 1.835 177.464 175.510 0.198 0.000 1.016 109 N CA 1.193 54.350 53.050 0.179 0.000 0.863 109 N CB -0.180 38.411 38.487 0.173 0.000 0.983 109 N HN 0.498 nan 8.380 nan 0.000 0.429 110 Y N 1.678 122.023 120.300 0.075 0.000 2.184 110 Y HA 0.004 4.554 4.550 0.000 0.000 0.290 110 Y C 2.068 177.988 175.900 0.032 0.000 1.129 110 Y CA 1.311 59.440 58.100 0.050 0.000 1.144 110 Y CB -0.186 38.298 38.460 0.039 0.000 0.995 110 Y HN -0.098 nan 8.280 nan 0.000 0.513 111 K N 0.163 120.498 120.400 -0.108 0.000 2.063 111 K HA -0.172 4.148 4.320 0.000 0.000 0.208 111 K C 2.039 178.545 176.600 -0.157 0.000 1.048 111 K CA 1.868 58.030 56.287 -0.207 0.000 0.928 111 K CB -0.506 31.960 32.500 -0.057 0.000 0.713 111 K HN 0.385 nan 8.250 nan 0.000 0.442 112 L N 0.727 121.933 121.223 -0.027 0.000 2.141 112 L HA -0.132 4.208 4.340 0.000 0.000 0.209 112 L C 2.143 178.994 176.870 -0.032 0.000 1.094 112 L CA 0.803 55.675 54.840 0.053 0.000 0.763 112 L CB -0.324 41.856 42.059 0.202 0.000 0.908 112 L HN 0.127 nan 8.230 nan 0.000 0.437 113 L N -0.459 120.702 121.223 -0.105 0.000 2.554 113 L HA -0.040 4.300 4.340 0.000 0.000 0.226 113 L C 1.969 178.692 176.870 -0.245 0.000 1.137 113 L CA 0.533 55.249 54.840 -0.205 0.000 0.863 113 L CB -0.122 41.885 42.059 -0.087 0.000 0.985 113 L HN 0.172 nan 8.230 nan 0.000 0.451 114 K N 0.016 120.241 120.400 -0.292 0.000 2.397 114 K HA 0.013 4.333 4.320 0.000 0.000 0.202 114 K C -0.268 176.214 176.600 -0.197 0.000 1.022 114 K CA 0.022 56.133 56.287 -0.293 0.000 1.141 114 K CB 0.343 32.559 32.500 -0.472 0.000 0.857 114 K HN 0.107 nan 8.250 nan 0.000 0.514 115 D N 0.061 120.362 120.400 -0.165 0.000 3.041 115 D HA -0.145 4.495 4.640 0.000 0.000 0.220 115 D C -0.550 175.705 176.300 -0.074 0.000 1.157 115 D CA 0.558 54.494 54.000 -0.106 0.000 0.876 115 D CB -1.408 39.333 40.800 -0.099 0.000 1.107 115 D HN 0.020 nan 8.370 nan 0.000 0.422 116 V N 2.502 122.364 119.914 -0.087 0.000 2.479 116 V HA 0.141 4.261 4.120 0.000 0.000 0.281 116 V C -1.125 174.949 176.094 -0.032 0.000 1.031 116 V CA -0.811 61.446 62.300 -0.071 0.000 1.038 116 V CB 0.723 32.488 31.823 -0.096 0.000 0.981 116 V HN 0.013 nan 8.190 nan 0.000 0.478 117 P HA -0.014 nan 4.420 nan 0.000 0.267 117 P C 1.117 178.409 177.300 -0.013 0.000 1.195 117 P CA 0.087 63.184 63.100 -0.005 0.000 0.773 117 P CB 0.666 32.360 31.700 -0.011 0.000 0.837 118 V N 3.529 123.451 119.914 0.013 0.000 2.214 118 V HA -0.305 3.815 4.120 0.000 0.000 0.247 118 V C 2.702 178.685 176.094 -0.184 0.000 1.051 118 V CA 2.172 64.473 62.300 0.001 0.000 1.003 118 V CB -1.574 30.320 31.823 0.118 0.000 0.635 118 V HN 0.525 nan 8.190 nan 0.000 0.447 119 R N -0.030 120.336 120.500 -0.223 0.000 2.094 119 R HA -0.191 4.149 4.340 0.000 0.000 0.239 119 R C 2.349 178.459 176.300 -0.317 0.000 1.137 119 R CA 2.004 57.831 56.100 -0.455 0.000 0.943 119 R CB -0.878 29.320 30.300 -0.170 0.000 0.850 119 R HN 0.444 nan 8.270 nan 0.000 0.433 120 L N 0.987 122.119 121.223 -0.151 0.000 2.013 120 L HA -0.211 4.129 4.340 0.000 0.000 0.212 120 L C 2.234 179.059 176.870 -0.075 0.000 1.073 120 L CA 2.119 56.906 54.840 -0.088 0.000 0.753 120 L CB -0.769 41.257 42.059 -0.054 0.000 0.890 120 L HN 0.214 nan 8.230 nan 0.000 0.432 121 A N -0.133 122.635 122.820 -0.087 0.000 1.836 121 A HA -0.215 4.105 4.320 0.000 0.000 0.215 121 A C 2.488 180.053 177.584 -0.031 0.000 1.214 121 A CA 2.663 54.677 52.037 -0.038 0.000 0.636 121 A CB -1.681 17.302 19.000 -0.030 0.000 0.847 121 A HN 0.646 nan 8.150 nan 0.000 0.451 122 A N -0.325 122.408 122.820 -0.146 0.000 1.985 122 A HA -0.327 3.993 4.320 0.000 0.000 0.223 122 A C 1.987 179.503 177.584 -0.112 0.000 1.189 122 A CA 2.271 54.215 52.037 -0.155 0.000 0.658 122 A CB -1.029 17.726 19.000 -0.408 0.000 0.820 122 A HN 0.673 nan 8.150 nan 0.000 0.464 123 N N -1.668 116.941 118.700 -0.151 0.000 2.069 123 N HA -0.216 4.524 4.740 0.000 0.000 0.191 123 N C 1.688 177.194 175.510 -0.006 0.000 1.031 123 N CA 1.945 54.951 53.050 -0.073 0.000 0.852 123 N CB -0.556 37.894 38.487 -0.063 0.000 1.018 123 N HN 0.698 nan 8.380 nan 0.000 0.423 124 Y N 1.791 122.054 120.300 -0.061 0.000 2.128 124 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 124 Y C 2.127 178.018 175.900 -0.014 0.000 1.154 124 Y CA 1.570 59.653 58.100 -0.030 0.000 1.149 124 Y CB -0.407 38.039 38.460 -0.023 0.000 0.976 124 Y HN -0.056 nan 8.280 nan 0.000 0.505 125 I N 0.138 120.695 120.570 -0.022 0.000 2.202 125 I HA -0.284 3.886 4.170 0.000 0.000 0.242 125 I C 2.517 178.569 176.117 -0.108 0.000 1.091 125 I CA 1.344 62.596 61.300 -0.080 0.000 1.368 125 I CB -0.824 37.206 38.000 0.050 0.000 1.058 125 I HN 0.241 nan 8.210 nan 0.000 0.410 126 I N 0.420 120.956 120.570 -0.057 0.000 2.179 126 I HA -0.305 3.865 4.170 0.000 0.000 0.242 126 I C 2.509 178.581 176.117 -0.075 0.000 1.088 126 I CA 1.526 62.802 61.300 -0.039 0.000 1.357 126 I CB -0.338 37.663 38.000 0.002 0.000 1.051 126 I HN 0.243 nan 8.210 nan 0.000 0.409 127 K N 0.059 120.397 120.400 -0.103 0.000 2.032 127 K HA -0.206 4.114 4.320 0.000 0.000 0.209 127 K C 2.290 178.799 176.600 -0.152 0.000 1.048 127 K CA 1.788 58.010 56.287 -0.109 0.000 0.927 127 K CB -0.338 32.100 32.500 -0.103 0.000 0.712 127 K HN 0.144 nan 8.250 nan 0.000 0.441 128 S N 0.566 116.106 115.700 -0.267 0.000 2.400 128 S HA -0.116 4.354 4.470 0.000 0.000 0.232 128 S C 1.962 176.470 174.600 -0.154 0.000 1.025 128 S CA 1.041 59.074 58.200 -0.279 0.000 0.993 128 S CB -0.121 62.781 63.200 -0.497 0.000 0.808 128 S HN 0.089 nan 8.310 nan 0.000 0.478 129 V N 1.864 121.706 119.914 -0.120 0.000 2.283 129 V HA -0.096 4.024 4.120 0.000 0.000 0.243 129 V C 2.224 178.283 176.094 -0.059 0.000 1.039 129 V CA 1.860 64.119 62.300 -0.069 0.000 1.016 129 V CB -0.578 31.218 31.823 -0.044 0.000 0.650 129 V HN 0.513 nan 8.190 nan 0.000 0.449 130 I N -0.051 120.485 120.570 -0.058 0.000 2.208 130 I HA -0.318 3.852 4.170 0.000 0.000 0.245 130 I C 2.631 178.716 176.117 -0.053 0.000 1.097 130 I CA 1.777 63.046 61.300 -0.052 0.000 1.363 130 I CB -0.459 37.512 38.000 -0.048 0.000 1.051 130 I HN 0.357 nan 8.210 nan 0.000 0.413 131 Q N 1.272 121.036 119.800 -0.059 0.000 2.077 131 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 131 Q C 1.860 177.840 176.000 -0.033 0.000 0.989 131 Q CA 1.963 57.736 55.803 -0.049 0.000 0.853 131 Q CB -0.356 28.342 28.738 -0.066 0.000 0.907 131 Q HN 0.382 nan 8.270 nan 0.000 0.418 132 D N -1.633 118.746 120.400 -0.033 0.000 2.403 132 D HA -0.063 4.577 4.640 0.000 0.000 0.227 132 D C 0.424 176.714 176.300 -0.015 0.000 0.995 132 D CA 1.179 55.181 54.000 0.005 0.000 0.928 132 D CB -0.004 40.804 40.800 0.013 0.000 0.887 132 D HN 0.556 nan 8.370 nan 0.000 0.529 133 G N -0.280 108.490 108.800 -0.050 0.000 2.175 133 G HA2 -0.118 3.842 3.960 0.000 0.000 0.182 133 G HA3 -0.118 3.842 3.960 0.000 0.000 0.182 133 G C 0.484 175.332 174.900 -0.087 0.000 1.003 133 G CA 0.164 45.215 45.100 -0.083 0.000 0.666 133 G HN 0.544 nan 8.290 nan 0.000 0.506 134 A N 0.024 122.802 122.820 -0.072 0.000 2.492 134 A HA 0.593 4.913 4.320 0.000 0.000 0.236 134 A C 1.197 178.751 177.584 -0.050 0.000 1.078 134 A CA 1.495 53.501 52.037 -0.053 0.000 0.773 134 A CB 0.339 19.316 19.000 -0.037 0.000 1.023 134 A HN 0.538 nan 8.150 nan 0.000 0.504 135 K N -0.354 120.031 120.400 -0.025 0.000 2.374 135 K HA 0.344 4.664 4.320 0.000 0.000 0.202 135 K C 0.314 176.872 176.600 -0.070 0.000 1.040 135 K CA 0.743 56.993 56.287 -0.061 0.000 1.085 135 K CB 0.400 32.926 32.500 0.044 0.000 0.873 135 K HN 1.109 nan 8.250 nan 0.000 0.539 136 G N 0.342 109.145 108.800 0.004 0.000 2.387 136 G HA2 0.252 4.212 3.960 0.000 0.000 0.309 136 G HA3 0.252 4.212 3.960 0.000 0.000 0.309 136 G C -2.009 172.922 174.900 0.052 0.000 1.641 136 G CA -0.660 44.471 45.100 0.052 0.000 0.904 136 G HN 0.070 nan 8.290 nan 0.000 0.661 137 C N 1.532 120.860 119.300 0.047 0.000 2.797 137 C HA 0.935 5.396 4.460 0.000 0.000 0.306 137 C C -0.512 174.514 174.990 0.060 0.000 1.207 137 C CA -0.411 58.633 59.018 0.045 0.000 1.507 137 C CB 1.493 29.249 27.740 0.025 0.000 2.028 137 C HN 1.003 nan 8.230 nan 0.000 0.475 138 E N 3.751 123.988 120.200 0.062 0.000 2.356 138 E HA 0.734 5.084 4.350 0.000 0.000 0.275 138 E C -1.704 174.945 176.600 0.081 0.000 0.904 138 E CA -0.515 55.929 56.400 0.073 0.000 0.757 138 E CB 1.711 31.443 29.700 0.054 0.000 1.232 138 E HN 0.725 nan 8.360 nan 0.000 0.442 139 I N 4.361 125.001 120.570 0.116 0.000 2.582 139 I HA 0.442 4.612 4.170 0.000 0.000 0.292 139 I C -0.679 175.503 176.117 0.108 0.000 1.066 139 I CA -0.788 60.593 61.300 0.135 0.000 1.053 139 I CB 1.897 40.023 38.000 0.210 0.000 1.241 139 I HN 0.483 nan 8.210 nan 0.000 0.421 140 I N 6.676 127.288 120.570 0.070 0.000 2.509 140 I HA 0.489 4.659 4.170 0.000 0.000 0.293 140 I C -0.761 175.380 176.117 0.040 0.000 1.020 140 I CA -0.665 60.647 61.300 0.020 0.000 1.088 140 I CB 2.212 40.210 38.000 -0.004 0.000 1.267 140 I HN 0.393 nan 8.210 nan 0.000 0.430 141 I N 3.743 124.324 120.570 0.019 0.000 2.649 141 I HA 0.251 4.421 4.170 0.000 0.000 0.275 141 I C -0.404 175.707 176.117 -0.010 0.000 1.153 141 I CA -0.392 60.927 61.300 0.031 0.000 1.069 141 I CB 1.048 39.109 38.000 0.101 0.000 1.227 141 I HN 0.342 nan 8.210 nan 0.000 0.505 142 S N 3.166 118.854 115.700 -0.020 0.000 2.584 142 S HA 0.906 5.376 4.470 0.000 0.000 0.273 142 S C 0.512 175.086 174.600 -0.045 0.000 1.311 142 S CA -0.302 57.880 58.200 -0.031 0.000 1.034 142 S CB 1.831 65.019 63.200 -0.020 0.000 0.939 142 S HN 0.993 nan 8.310 nan 0.000 0.513 143 G N 1.096 109.863 108.800 -0.055 0.000 2.359 143 G HA2 0.157 4.117 3.960 0.000 0.000 0.293 143 G HA3 0.157 4.117 3.960 0.000 0.000 0.293 143 G C -1.521 173.330 174.900 -0.081 0.000 1.300 143 G CA -1.128 43.921 45.100 -0.085 0.000 0.888 143 G HN 0.486 nan 8.290 nan 0.000 0.541 144 K N 0.890 121.227 120.400 -0.104 0.000 3.233 144 K HA 0.194 4.514 4.320 0.000 0.000 0.283 144 K C 0.539 177.100 176.600 -0.065 0.000 1.209 144 K CA -0.189 56.053 56.287 -0.074 0.000 1.197 144 K CB -0.292 32.165 32.500 -0.073 0.000 1.431 144 K HN 0.316 nan 8.250 nan 0.000 0.326 145 L N 3.673 124.864 121.223 -0.052 0.000 2.865 145 L HA -0.146 4.194 4.340 0.000 0.000 0.283 145 L C 0.831 177.702 176.870 0.001 0.000 1.101 145 L CA 0.433 55.260 54.840 -0.021 0.000 1.061 145 L CB -0.409 41.649 42.059 -0.002 0.000 1.437 145 L HN 0.557 nan 8.230 nan 0.000 0.460 146 K N 3.151 123.559 120.400 0.013 0.000 3.071 146 K HA -0.293 4.027 4.320 0.000 0.000 0.262 146 K C -0.368 176.240 176.600 0.014 0.000 0.977 146 K CA 1.517 57.819 56.287 0.025 0.000 0.721 146 K CB -1.713 30.807 32.500 0.034 0.000 1.293 146 K HN 0.920 nan 8.250 nan 0.000 0.475 147 Q N -3.198 116.604 119.800 0.004 0.000 3.041 147 Q HA 0.216 4.556 4.340 0.000 0.000 0.331 147 Q C -0.247 175.749 176.000 -0.007 0.000 0.822 147 Q CA -1.057 54.746 55.803 0.001 0.000 0.881 147 Q CB 0.035 28.774 28.738 0.001 0.000 1.442 147 Q HN -0.124 nan 8.270 nan 0.000 0.483 148 Q N 0.882 120.678 119.800 -0.005 0.000 1.723 148 Q HA 0.063 4.403 4.340 0.000 0.000 0.363 148 Q C 0.164 176.157 176.000 -0.012 0.000 0.987 148 Q CA 1.513 57.312 55.803 -0.008 0.000 0.896 148 Q CB -0.544 28.191 28.738 -0.005 0.000 0.941 148 Q HN 0.525 nan 8.270 nan 0.000 0.410 149 R N 0.045 120.538 120.500 -0.011 0.000 2.919 149 R HA 0.128 4.468 4.340 0.000 0.000 0.271 149 R C 0.213 176.501 176.300 -0.019 0.000 0.995 149 R CA 0.268 56.359 56.100 -0.014 0.000 1.158 149 R CB -0.074 30.219 30.300 -0.012 0.000 1.071 149 R HN 0.380 nan 8.270 nan 0.000 0.476 150 A N 1.072 123.880 122.820 -0.021 0.000 2.272 150 A HA 0.457 4.777 4.320 0.000 0.000 0.275 150 A C -0.195 177.373 177.584 -0.026 0.000 1.096 150 A CA -0.135 51.886 52.037 -0.027 0.000 0.822 150 A CB 0.825 19.811 19.000 -0.025 0.000 1.088 150 A HN 0.555 nan 8.150 nan 0.000 0.495 151 K N -0.992 119.389 120.400 -0.031 0.000 2.587 151 K HA 0.541 4.861 4.320 0.000 0.000 0.276 151 K C -1.495 175.081 176.600 -0.040 0.000 0.956 151 K CA -0.115 56.153 56.287 -0.032 0.000 0.857 151 K CB 1.428 33.912 32.500 -0.027 0.000 1.431 151 K HN 0.544 nan 8.250 nan 0.000 0.420 152 T N 3.162 117.686 114.554 -0.050 0.000 2.809 152 T HA 0.495 4.845 4.350 0.000 0.000 0.284 152 T C -0.873 173.763 174.700 -0.107 0.000 0.992 152 T CA -0.506 61.555 62.100 -0.065 0.000 0.957 152 T CB 0.636 69.468 68.868 -0.059 0.000 0.942 152 T HN 0.499 nan 8.240 nan 0.000 0.439 153 M N 3.364 122.884 119.600 -0.132 0.000 2.238 153 M HA 0.458 4.938 4.480 0.000 0.000 0.350 153 M C -0.375 175.659 176.300 -0.443 0.000 1.138 153 M CA -0.178 54.952 55.300 -0.284 0.000 1.040 153 M CB 0.836 33.333 32.600 -0.171 0.000 1.639 153 M HN 0.303 nan 8.290 nan 0.000 0.451 154 K N 3.176 123.171 120.400 -0.676 0.000 2.378 154 K HA 0.633 4.953 4.320 0.000 0.000 0.252 154 K C -1.783 174.300 176.600 -0.862 0.000 0.931 154 K CA -0.426 55.525 56.287 -0.561 0.000 0.794 154 K CB 1.742 34.081 32.500 -0.268 0.000 1.181 154 K HN 0.468 nan 8.250 nan 0.000 0.425 155 F N 2.103 122.063 119.950 0.015 0.000 2.579 155 F HA 0.420 4.947 4.527 0.000 0.000 0.325 155 F C -0.109 175.702 175.800 0.019 0.000 1.162 155 F CA -0.777 57.234 58.000 0.018 0.000 0.946 155 F CB 1.793 40.806 39.000 0.022 0.000 1.211 155 F HN 0.198 nan 8.300 nan 0.000 0.447 156 K N 2.354 122.852 120.400 0.163 0.000 2.375 156 K HA 0.608 4.928 4.320 0.000 0.000 0.249 156 K C -1.284 175.374 176.600 0.097 0.000 0.942 156 K CA -0.718 55.632 56.287 0.106 0.000 0.806 156 K CB 1.810 34.347 32.500 0.062 0.000 1.227 156 K HN 0.559 nan 8.250 nan 0.000 0.430 157 Q N 1.389 121.238 119.800 0.081 0.000 2.315 157 Q HA 0.342 4.682 4.340 0.000 0.000 0.273 157 Q C -0.201 175.840 176.000 0.069 0.000 1.053 157 Q CA -0.020 55.823 55.803 0.067 0.000 0.817 157 Q CB 2.046 30.811 28.738 0.046 0.000 1.326 157 Q HN 0.967 nan 8.270 nan 0.000 0.423 158 G N 1.503 110.351 108.800 0.080 0.000 2.601 158 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 158 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 158 G C -0.260 174.794 174.900 0.257 0.000 1.289 158 G CA -0.085 45.082 45.100 0.112 0.000 0.920 158 G HN 0.433 nan 8.290 nan 0.000 0.571 159 Y N -1.057 119.257 120.300 0.024 0.000 2.227 159 Y HA 0.589 5.139 4.550 0.000 0.000 0.405 159 Y C 1.232 177.143 175.900 0.018 0.000 1.290 159 Y CA 0.605 58.716 58.100 0.019 0.000 1.892 159 Y CB 0.083 38.557 38.460 0.024 0.000 1.626 159 Y HN 1.231 nan 8.280 nan 0.000 0.700 160 M N -0.315 119.407 119.600 0.204 0.000 2.781 160 M HA 0.261 4.741 4.480 0.000 0.000 0.242 160 M C -2.460 173.866 176.300 0.043 0.000 0.828 160 M CA -0.368 54.994 55.300 0.103 0.000 0.850 160 M CB 0.299 32.942 32.600 0.072 0.000 1.708 160 M HN 0.364 nan 8.290 nan 0.000 0.597 161 I N 4.476 125.064 120.570 0.030 0.000 2.388 161 I HA 0.282 4.452 4.170 0.000 0.000 0.281 161 I C 0.677 176.788 176.117 -0.009 0.000 1.046 161 I CA -0.669 60.622 61.300 -0.015 0.000 1.187 161 I CB 0.928 38.907 38.000 -0.034 0.000 1.351 161 I HN 0.856 nan 8.210 nan 0.000 0.472 162 C N 3.182 122.470 119.300 -0.019 0.000 2.496 162 C HA -0.035 4.425 4.460 0.000 0.000 0.281 162 C C 1.346 176.326 174.990 -0.018 0.000 1.250 162 C CA 0.942 59.951 59.018 -0.015 0.000 1.717 162 C CB -0.485 27.243 27.740 -0.020 0.000 2.082 162 C HN 0.715 nan 8.230 nan 0.000 0.472 163 T N -1.151 113.386 114.554 -0.029 0.000 2.906 163 T HA 0.640 4.990 4.350 0.000 0.000 0.295 163 T C -0.194 174.483 174.700 -0.039 0.000 1.061 163 T CA 0.481 62.564 62.100 -0.028 0.000 1.000 163 T CB 1.874 70.726 68.868 -0.026 0.000 1.103 163 T HN 0.835 nan 8.240 nan 0.000 0.486 164 G N 0.799 109.580 108.800 -0.032 0.000 2.369 164 G HA2 0.140 4.100 3.960 0.000 0.000 0.307 164 G HA3 0.140 4.100 3.960 0.000 0.000 0.307 164 G C -0.017 174.867 174.900 -0.026 0.000 1.327 164 G CA -0.372 44.705 45.100 -0.038 0.000 0.963 164 G HN 0.505 nan 8.290 nan 0.000 0.590 165 Q N -0.036 119.748 119.800 -0.026 0.000 2.137 165 Q HA 0.028 4.368 4.340 0.000 0.000 0.198 165 Q C -0.087 175.912 176.000 -0.001 0.000 0.960 165 Q CA 1.964 57.760 55.803 -0.011 0.000 0.847 165 Q CB -0.590 28.141 28.738 -0.012 0.000 0.915 165 Q HN 0.411 nan 8.270 nan 0.000 0.448 166 P HA -0.161 nan 4.420 nan 0.000 0.226 166 P C 1.086 178.405 177.300 0.030 0.000 1.146 166 P CA 0.960 64.057 63.100 -0.004 0.000 0.773 166 P CB -0.191 31.430 31.700 -0.131 0.000 0.772 167 K N 1.908 122.311 120.400 0.004 0.000 2.015 167 K HA -0.223 4.097 4.320 0.000 0.000 0.216 167 K C 1.591 178.222 176.600 0.053 0.000 1.052 167 K CA 2.570 58.868 56.287 0.020 0.000 0.937 167 K CB -0.499 32.004 32.500 0.004 0.000 0.719 167 K HN 0.186 nan 8.250 nan 0.000 0.446 168 N N 0.423 119.149 118.700 0.044 0.000 2.459 168 N HA -0.112 4.628 4.740 0.000 0.000 0.181 168 N C 1.014 176.561 175.510 0.063 0.000 1.046 168 N CA 1.336 54.411 53.050 0.043 0.000 0.904 168 N CB -0.023 38.478 38.487 0.025 0.000 0.964 168 N HN 0.295 nan 8.380 nan 0.000 0.444 169 D N -0.296 120.169 120.400 0.108 0.000 2.149 169 D HA -0.044 4.596 4.640 0.000 0.000 0.206 169 D C 0.598 176.991 176.300 0.155 0.000 0.967 169 D CA 0.986 55.065 54.000 0.132 0.000 0.848 169 D CB -0.144 40.774 40.800 0.196 0.000 0.998 169 D HN 0.306 nan 8.370 nan 0.000 0.474 170 Y N 0.390 120.691 120.300 0.002 0.000 2.461 170 Y HA 0.330 4.880 4.550 0.000 0.000 0.277 170 Y C 0.692 176.600 175.900 0.014 0.000 1.182 170 Y CA 0.023 58.132 58.100 0.014 0.000 1.276 170 Y CB 0.478 38.949 38.460 0.019 0.000 1.087 170 Y HN -0.166 nan 8.280 nan 0.000 0.519 171 I N 0.044 120.700 120.570 0.143 0.000 2.545 171 I HA 0.209 4.379 4.170 0.000 0.000 0.292 171 I C -0.967 175.176 176.117 0.043 0.000 1.040 171 I CA -0.860 60.491 61.300 0.085 0.000 1.068 171 I CB 2.033 40.076 38.000 0.071 0.000 1.251 171 I HN -0.160 nan 8.210 nan 0.000 0.424 172 D N 5.569 125.986 120.400 0.029 0.000 2.375 172 D HA 0.564 5.204 4.640 0.000 0.000 0.247 172 D C -1.457 174.852 176.300 0.014 0.000 1.061 172 D CA -0.206 53.800 54.000 0.011 0.000 0.834 172 D CB 2.389 43.189 40.800 -0.000 0.000 1.247 172 D HN 0.108 nan 8.370 nan 0.000 0.489 173 V N 1.906 121.824 119.914 0.007 0.000 2.668 173 V HA 0.760 4.880 4.120 0.000 0.000 0.304 173 V C -0.439 175.657 176.094 0.003 0.000 1.071 173 V CA -0.756 61.549 62.300 0.009 0.000 0.894 173 V CB 1.425 33.253 31.823 0.009 0.000 1.008 173 V HN 0.736 nan 8.190 nan 0.000 0.425 174 A N 4.133 126.958 122.820 0.007 0.000 2.475 174 A HA 1.010 5.330 4.320 0.000 0.000 0.301 174 A C -1.390 176.196 177.584 0.002 0.000 1.059 174 A CA -0.679 51.362 52.037 0.007 0.000 0.710 174 A CB 2.297 21.307 19.000 0.016 0.000 1.288 174 A HN 0.822 nan 8.150 nan 0.000 0.408 175 V N 2.147 122.052 119.914 -0.015 0.000 2.808 175 V HA 0.684 4.804 4.120 0.000 0.000 0.308 175 V C -0.757 175.282 176.094 -0.092 0.000 1.099 175 V CA -0.895 61.378 62.300 -0.045 0.000 0.920 175 V CB 2.021 33.805 31.823 -0.064 0.000 1.014 175 V HN 0.981 nan 8.190 nan 0.000 0.425 176 R N 1.333 121.777 120.500 -0.092 0.000 2.888 176 R HA 0.600 4.940 4.340 0.000 0.000 0.266 176 R C -1.144 175.068 176.300 -0.146 0.000 1.020 176 R CA -0.858 55.175 56.100 -0.111 0.000 0.963 176 R CB 1.671 31.986 30.300 0.025 0.000 1.197 176 R HN 0.743 nan 8.270 nan 0.000 0.481 177 H N 0.357 119.484 119.070 0.095 0.000 2.467 177 H HA 0.391 4.948 4.556 0.000 0.000 0.326 177 H C -0.382 175.034 175.328 0.146 0.000 1.094 177 H CA -0.491 55.618 56.048 0.101 0.000 1.253 177 H CB 1.720 31.545 29.762 0.105 0.000 1.439 177 H HN 0.065 nan 8.280 nan 0.000 0.479 178 V N 5.087 125.168 119.914 0.278 0.000 2.378 178 V HA 0.085 4.205 4.120 0.000 0.000 0.288 178 V C -0.081 176.273 176.094 0.433 0.000 1.016 178 V CA -0.879 61.622 62.300 0.336 0.000 0.840 178 V CB 1.187 33.213 31.823 0.338 0.000 0.994 178 V HN 0.512 nan 8.190 nan 0.000 0.431 179 F N 5.887 126.020 119.950 0.305 0.000 2.456 179 F HA 0.655 5.182 4.527 0.000 0.000 0.358 179 F C -0.700 175.391 175.800 0.484 0.000 1.095 179 F CA -0.101 58.073 58.000 0.291 0.000 1.216 179 F CB 0.355 39.450 39.000 0.157 0.000 1.125 179 F HN 0.330 nan 8.300 nan 0.000 0.549 180 F N 4.115 123.660 119.950 -0.675 0.000 2.620 180 F HA 0.351 4.878 4.527 0.000 0.000 0.320 180 F C 0.719 176.028 175.800 -0.817 0.000 1.069 180 F CA -1.387 56.311 58.000 -0.502 0.000 0.953 180 F CB 1.855 40.708 39.000 -0.245 0.000 1.322 180 F HN 0.366 nan 8.300 nan 0.000 0.479 181 K N 0.316 120.551 120.400 -0.274 0.000 2.458 181 K HA 0.050 4.370 4.320 0.000 0.000 0.194 181 K C 1.131 177.662 176.600 -0.114 0.000 1.024 181 K CA 0.421 56.574 56.287 -0.223 0.000 1.108 181 K CB 0.271 32.724 32.500 -0.080 0.000 0.846 181 K HN 0.499 nan 8.250 nan 0.000 0.518 182 Q N -0.862 118.902 119.800 -0.059 0.000 2.107 182 Q HA 0.142 4.482 4.340 0.000 0.000 0.195 182 Q C 1.187 177.145 176.000 -0.071 0.000 0.964 182 Q CA 1.404 57.197 55.803 -0.017 0.000 0.833 182 Q CB 0.782 29.557 28.738 0.062 0.000 0.910 182 Q HN 0.428 nan 8.270 nan 0.000 0.465 183 G N -0.296 108.433 108.800 -0.119 0.000 2.563 183 G HA2 0.242 4.202 3.960 0.000 0.000 0.068 183 G HA3 0.242 4.202 3.960 0.000 0.000 0.068 183 G C -1.180 173.645 174.900 -0.125 0.000 1.001 183 G CA -0.589 44.448 45.100 -0.105 0.000 1.188 183 G HN 0.083 nan 8.290 nan 0.000 0.512 184 I N 0.956 121.459 120.570 -0.111 0.000 2.828 184 I HA 0.588 4.758 4.170 0.000 0.000 0.302 184 I C -0.683 175.325 176.117 -0.181 0.000 1.101 184 I CA -0.827 60.417 61.300 -0.094 0.000 1.031 184 I CB 2.257 40.263 38.000 0.010 0.000 1.231 184 I HN 0.277 nan 8.210 nan 0.000 0.427 185 M N 2.565 122.057 119.600 -0.180 0.000 2.311 185 M HA 0.452 4.932 4.480 0.000 0.000 0.325 185 M C -0.328 175.960 176.300 -0.019 0.000 1.061 185 M CA -0.418 54.758 55.300 -0.208 0.000 0.957 185 M CB 1.889 34.250 32.600 -0.398 0.000 1.646 185 M HN 0.712 nan 8.290 nan 0.000 0.434 186 G N 2.861 111.653 108.800 -0.013 0.000 2.368 186 G HA2 0.603 4.563 3.960 0.000 0.000 0.320 186 G HA3 0.603 4.563 3.960 0.000 0.000 0.320 186 G C -1.209 173.695 174.900 0.006 0.000 1.158 186 G CA -0.342 44.768 45.100 0.016 0.000 0.912 186 G HN 0.520 nan 8.290 nan 0.000 0.456 187 V N 3.105 123.022 119.914 0.005 0.000 2.443 187 V HA 0.422 4.542 4.120 0.000 0.000 0.293 187 V C -0.225 175.878 176.094 0.015 0.000 1.021 187 V CA -0.939 61.378 62.300 0.029 0.000 0.848 187 V CB 1.385 33.243 31.823 0.058 0.000 0.998 187 V HN 0.701 nan 8.190 nan 0.000 0.424 188 K N 3.502 123.916 120.400 0.024 0.000 2.207 188 K HA 0.845 5.165 4.320 0.000 0.000 0.255 188 K C -1.330 175.292 176.600 0.037 0.000 0.941 188 K CA -0.832 55.465 56.287 0.018 0.000 0.825 188 K CB 2.816 35.322 32.500 0.009 0.000 1.119 188 K HN 0.412 nan 8.250 nan 0.000 0.430 189 V N 2.815 122.748 119.914 0.032 0.000 2.525 189 V HA 0.273 4.393 4.120 0.000 0.000 0.299 189 V C -0.641 175.471 176.094 0.031 0.000 1.034 189 V CA -0.895 61.429 62.300 0.040 0.000 0.863 189 V CB 1.592 33.441 31.823 0.043 0.000 0.999 189 V HN 0.664 nan 8.190 nan 0.000 0.423 190 K N 5.427 125.848 120.400 0.036 0.000 2.419 190 K HA 0.577 4.897 4.320 0.000 0.000 0.244 190 K C -0.830 175.793 176.600 0.037 0.000 1.045 190 K CA -0.277 56.030 56.287 0.034 0.000 1.004 190 K CB 1.083 33.604 32.500 0.035 0.000 1.376 190 K HN 0.584 nan 8.250 nan 0.000 0.460 191 I N 2.864 123.451 120.570 0.029 0.000 2.396 191 I HA 0.241 4.411 4.170 0.000 0.000 0.292 191 I C 0.231 176.372 176.117 0.039 0.000 0.999 191 I CA -0.362 60.954 61.300 0.026 0.000 1.310 191 I CB 1.218 39.223 38.000 0.008 0.000 1.404 191 I HN 0.397 nan 8.210 nan 0.000 0.496 192 M N 7.653 127.285 119.600 0.053 0.000 2.055 192 M HA 0.405 4.885 4.480 0.000 0.000 0.346 192 M C -0.786 175.566 176.300 0.086 0.000 1.074 192 M CA -0.793 54.563 55.300 0.093 0.000 1.009 192 M CB 0.611 33.285 32.600 0.123 0.000 1.423 192 M HN 0.452 nan 8.290 nan 0.000 0.410 193 L N 6.619 127.881 121.223 0.066 0.000 2.483 193 L HA 0.285 4.625 4.340 0.000 0.000 0.276 193 L C -2.013 174.885 176.870 0.047 0.000 1.213 193 L CA -1.554 53.289 54.840 0.006 0.000 0.843 193 L CB -0.437 41.584 42.059 -0.062 0.000 1.107 193 L HN 0.449 nan 8.230 nan 0.000 0.487 194 P HA -0.008 nan 4.420 nan 0.000 0.277 194 P C -1.136 176.223 177.300 0.098 0.000 1.240 194 P CA -0.418 62.740 63.100 0.098 0.000 0.798 194 P CB 0.707 32.456 31.700 0.083 0.000 0.979 195 Y N 2.288 122.610 120.300 0.037 0.000 2.465 195 Y HA 0.183 4.733 4.550 0.000 0.000 0.331 195 Y C -0.120 175.749 175.900 -0.050 0.000 1.102 195 Y CA -0.242 57.849 58.100 -0.015 0.000 1.358 195 Y CB -0.091 38.459 38.460 0.149 0.000 1.213 195 Y HN 0.283 nan 8.280 nan 0.000 0.525 196 E N 9.176 129.385 120.200 0.016 0.000 2.186 196 E HA 0.291 4.641 4.350 0.000 0.000 0.255 196 E C -2.369 174.064 176.600 -0.280 0.000 0.881 196 E CA -2.435 53.796 56.400 -0.281 0.000 0.752 196 E CB 1.599 31.174 29.700 -0.209 0.000 1.176 196 E HN 0.447 nan 8.360 nan 0.000 0.421 197 P HA 0.116 nan 4.420 nan 0.000 0.261 197 P C -0.161 177.028 177.300 -0.185 0.000 1.352 197 P CA -0.154 62.786 63.100 -0.267 0.000 0.891 197 P CB 0.519 31.991 31.700 -0.380 0.000 1.383 198 N N 1.996 120.562 118.700 -0.224 0.000 2.469 198 N HA 0.172 4.912 4.740 0.000 0.000 0.253 198 N C -1.530 173.902 175.510 -0.131 0.000 0.970 198 N CA -1.982 50.959 53.050 -0.182 0.000 0.940 198 N CB 1.963 40.304 38.487 -0.243 0.000 1.128 198 N HN -0.021 nan 8.380 nan 0.000 0.503 199 P HA -0.029 nan 4.420 nan 0.000 0.231 199 P C 0.018 177.288 177.300 -0.050 0.000 1.158 199 P CA 0.523 63.591 63.100 -0.053 0.000 0.763 199 P CB 0.368 32.046 31.700 -0.037 0.000 0.805 200 A N -0.126 122.654 122.820 -0.067 0.000 3.264 200 A HA 0.408 4.728 4.320 0.000 0.000 0.299 200 A C 0.180 177.729 177.584 -0.058 0.000 1.272 200 A CA -0.215 51.793 52.037 -0.050 0.000 1.030 200 A CB -0.325 18.648 19.000 -0.046 0.000 1.102 200 A HN 0.026 nan 8.150 nan 0.000 0.615 201 K N -0.498 119.866 120.400 -0.059 0.000 2.578 201 K HA 0.280 4.600 4.320 0.000 0.000 0.269 201 K C -0.748 175.877 176.600 0.042 0.000 0.941 201 K CA -0.502 55.761 56.287 -0.040 0.000 0.847 201 K CB 1.884 34.193 32.500 -0.318 0.000 1.397 201 K HN 0.191 nan 8.250 nan 0.000 0.422 202 K N 1.368 121.887 120.400 0.199 0.000 2.498 202 K HA 0.201 4.521 4.320 0.000 0.000 0.207 202 K C -0.133 176.565 176.600 0.163 0.000 1.033 202 K CA -0.225 56.158 56.287 0.160 0.000 1.138 202 K CB 0.128 32.722 32.500 0.157 0.000 0.860 202 K HN 0.209 nan 8.250 nan 0.000 0.490 203 F N 0.709 120.523 119.950 -0.227 0.000 2.313 203 F HA 0.090 4.617 4.527 0.000 0.000 0.288 203 F C 2.105 177.767 175.800 -0.231 0.000 1.274 203 F CA -0.155 57.625 58.000 -0.366 0.000 1.241 203 F CB -0.545 38.245 39.000 -0.349 0.000 1.409 203 F HN 0.074 nan 8.300 nan 0.000 0.511 204 G N 0.358 109.150 108.800 -0.013 0.000 2.632 204 G HA2 0.079 4.039 3.960 0.000 0.000 0.183 204 G HA3 0.079 4.039 3.960 0.000 0.000 0.183 204 G C 0.269 175.110 174.900 -0.098 0.000 1.592 204 G CA 0.212 45.268 45.100 -0.073 0.000 0.880 204 G HN 0.376 nan 8.290 nan 0.000 0.399 205 V N 0.380 120.167 119.914 -0.212 0.000 3.708 205 V HA 0.038 4.159 4.120 0.000 0.000 0.296 205 V C 1.263 177.302 176.094 -0.092 0.000 1.174 205 V CA 1.642 63.758 62.300 -0.307 0.000 1.296 205 V CB 0.736 32.072 31.823 -0.813 0.000 1.086 205 V HN 0.745 nan 8.190 nan 0.000 0.502 206 K N -1.095 119.283 120.400 -0.037 0.000 2.711 206 K HA 0.156 4.476 4.320 0.000 0.000 0.197 206 K C 0.215 176.922 176.600 0.178 0.000 1.535 206 K CA 0.015 56.350 56.287 0.081 0.000 1.170 206 K CB 0.591 33.102 32.500 0.018 0.000 1.596 206 K HN 0.652 nan 8.250 nan 0.000 0.584 207 T N 4.880 119.461 114.554 0.045 0.000 2.845 207 T HA 0.249 4.599 4.350 0.000 0.000 0.288 207 T C -2.586 171.994 174.700 -0.201 0.000 0.980 207 T CA -1.430 60.668 62.100 -0.002 0.000 1.071 207 T CB 1.578 70.458 68.868 0.021 0.000 0.941 207 T HN -0.013 nan 8.240 nan 0.000 0.487 208 P HA 0.198 nan 4.420 nan 0.000 0.271 208 P C -0.300 176.842 177.300 -0.264 0.000 1.233 208 P CA -0.420 62.205 63.100 -0.791 0.000 0.789 208 P CB 0.666 32.049 31.700 -0.529 0.000 0.951 209 I N 2.991 123.398 120.570 -0.271 0.000 2.556 209 I HA 0.027 4.197 4.170 0.000 0.000 0.284 209 I C -0.542 175.454 176.117 -0.202 0.000 1.114 209 I CA -1.712 59.389 61.300 -0.333 0.000 1.418 209 I CB 0.489 38.264 38.000 -0.374 0.000 1.394 209 I HN 0.318 nan 8.210 nan 0.000 0.552 210 P HA -0.222 nan 4.420 nan 0.000 0.218 210 P C 0.515 177.758 177.300 -0.095 0.000 1.150 210 P CA 1.607 64.641 63.100 -0.112 0.000 0.841 210 P CB 0.210 31.851 31.700 -0.099 0.000 0.784 211 D N -0.547 119.789 120.400 -0.107 0.000 2.255 211 D HA -0.089 4.551 4.640 0.000 0.000 0.224 211 D C 0.890 177.148 176.300 -0.070 0.000 0.997 211 D CA 0.324 54.274 54.000 -0.084 0.000 0.906 211 D CB -1.592 39.154 40.800 -0.090 0.000 1.047 211 D HN 0.086 nan 8.370 nan 0.000 0.458 212 N N 1.181 119.837 118.700 -0.073 0.000 2.972 212 N HA -0.154 4.586 4.740 0.000 0.000 0.295 212 N C -1.274 174.221 175.510 -0.025 0.000 1.162 212 N CA 0.129 53.156 53.050 -0.038 0.000 0.895 212 N CB -0.387 38.076 38.487 -0.040 0.000 1.022 212 N HN -0.145 nan 8.380 nan 0.000 0.610 213 V N 4.847 124.743 119.914 -0.029 0.000 2.328 213 V HA 0.349 4.469 4.120 0.000 0.000 0.278 213 V C 0.571 176.636 176.094 -0.047 0.000 1.021 213 V CA -0.724 61.553 62.300 -0.039 0.000 0.838 213 V CB 0.697 32.492 31.823 -0.047 0.000 0.999 213 V HN 0.328 nan 8.190 nan 0.000 0.447 214 I N 5.892 126.420 120.570 -0.070 0.000 2.664 214 I HA 0.504 4.674 4.170 0.000 0.000 0.308 214 I C -0.154 175.810 176.117 -0.256 0.000 0.984 214 I CA -0.588 60.641 61.300 -0.118 0.000 1.213 214 I CB 1.519 39.471 38.000 -0.079 0.000 1.379 214 I HN 0.390 nan 8.210 nan 0.000 0.501 215 I N 3.559 123.979 120.570 -0.249 0.000 2.796 215 I HA 0.158 4.328 4.170 0.000 0.000 0.279 215 I C -0.670 175.336 176.117 -0.184 0.000 1.289 215 I CA -0.710 60.443 61.300 -0.244 0.000 1.021 215 I CB -0.007 37.930 38.000 -0.105 0.000 1.414 215 I HN 0.501 nan 8.210 nan 0.000 0.562 216 H N 3.256 122.336 119.070 0.016 0.000 3.232 216 H HA 0.007 4.563 4.556 0.000 0.000 0.276 216 H C -2.085 173.249 175.328 0.010 0.000 0.882 216 H CA -0.806 55.250 56.048 0.013 0.000 1.415 216 H CB -0.394 29.376 29.762 0.012 0.000 1.405 216 H HN 0.275 nan 8.280 nan 0.000 0.543 217 P HA 0.096 nan 4.420 nan 0.000 0.274 217 P C -1.934 175.403 177.300 0.062 0.000 1.231 217 P CA -1.106 62.031 63.100 0.062 0.000 0.790 217 P CB 0.036 31.764 31.700 0.046 0.000 0.951 218 P HA 0.026 nan 4.420 nan 0.000 0.266 218 P C -0.143 177.172 177.300 0.026 0.000 1.195 218 P CA -0.002 63.118 63.100 0.033 0.000 0.768 218 P CB 0.811 32.525 31.700 0.023 0.000 0.838 219 K N 2.665 123.077 120.400 0.020 0.000 2.731 219 K HA 0.224 4.544 4.320 0.000 0.000 0.284 219 K C 0.230 176.835 176.600 0.009 0.000 1.027 219 K CA -0.790 55.504 56.287 0.012 0.000 1.040 219 K CB 0.190 32.693 32.500 0.005 0.000 1.334 219 K HN 0.570 nan 8.250 nan 0.000 0.498 220 Q N 0.015 119.818 119.800 0.005 0.000 2.301 220 Q HA 0.617 4.957 4.340 0.000 0.000 0.267 220 Q C -0.852 175.150 176.000 0.002 0.000 1.035 220 Q CA -0.914 54.892 55.803 0.004 0.000 0.856 220 Q CB 1.671 30.411 28.738 0.003 0.000 1.337 220 Q HN 0.557 nan 8.270 nan 0.000 0.450 221 I N 0.799 121.370 120.570 0.003 0.000 2.802 221 I HA 0.525 4.695 4.170 0.000 0.000 0.298 221 I C -0.848 175.269 176.117 0.001 0.000 1.176 221 I CA -0.714 60.587 61.300 0.001 0.000 1.025 221 I CB 2.921 40.922 38.000 0.002 0.000 1.243 221 I HN 0.719 nan 8.210 nan 0.000 0.424 222 T N 2.316 116.870 114.554 0.000 0.000 2.883 222 T HA 0.574 4.924 4.350 0.000 0.000 0.301 222 T C -1.497 173.203 174.700 -0.000 0.000 1.158 222 T CA -0.579 61.521 62.100 0.000 0.000 1.007 222 T CB 2.747 71.615 68.868 -0.000 0.000 1.186 222 T HN 0.716 nan 8.240 nan 0.000 0.499 223 D N -0.811 119.589 120.400 0.000 0.000 2.792 223 D HA 0.410 5.050 4.640 0.000 0.000 0.335 223 D C -1.764 174.536 176.300 -0.000 0.000 1.353 223 D CA -0.334 53.666 54.000 -0.000 0.000 0.839 223 D CB 1.474 42.274 40.800 -0.000 0.000 1.396 223 D HN 0.350 nan 8.370 nan 0.000 0.479 224 D N 0.057 120.457 120.400 -0.000 0.000 2.374 224 D HA 0.514 5.154 4.640 0.000 0.000 0.239 224 D C -0.694 175.605 176.300 -0.000 0.000 0.991 224 D CA -0.360 53.640 54.000 -0.000 0.000 0.960 224 D CB 1.697 42.497 40.800 -0.000 0.000 1.284 224 D HN 0.156 nan 8.370 nan 0.000 0.512 225 K N 0.643 121.043 120.400 -0.000 0.000 2.385 225 K HA 0.355 4.675 4.320 0.000 0.000 0.248 225 K C -0.735 175.865 176.600 -0.000 0.000 0.955 225 K CA -0.761 55.526 56.287 -0.000 0.000 0.816 225 K CB 1.881 34.381 32.500 0.000 0.000 1.250 225 K HN 0.103 nan 8.250 nan 0.000 0.434 226 E N 2.514 122.714 120.200 -0.000 0.000 3.312 226 E HA 0.231 4.581 4.350 0.000 0.000 0.215 226 E C 0.036 176.636 176.600 -0.000 0.000 1.160 226 E CA -0.246 56.154 56.400 -0.000 0.000 1.267 226 E CB -0.174 29.526 29.700 -0.000 0.000 1.361 226 E HN 0.463 nan 8.360 nan 0.000 0.433 227 I N 0.679 121.249 120.570 -0.000 0.000 3.112 227 I HA 0.004 4.174 4.170 0.000 0.000 0.284 227 I C 1.063 177.180 176.117 -0.000 0.000 1.227 227 I CA -0.154 61.146 61.300 0.000 0.000 1.369 227 I CB 0.381 38.381 38.000 0.000 0.000 1.376 227 I HN -0.016 nan 8.210 nan 0.000 0.608 228 R N 3.489 123.989 120.500 -0.000 0.000 2.565 228 R HA 0.188 4.528 4.340 0.000 0.000 0.286 228 R C -0.556 175.744 176.300 -0.000 0.000 1.256 228 R CA -0.276 55.824 56.100 -0.000 0.000 1.238 228 R CB -0.537 29.763 30.300 -0.000 0.000 1.153 228 R HN 0.670 nan 8.270 nan 0.000 0.553 229 T N 2.294 116.848 114.554 -0.000 0.000 2.770 229 T HA 0.001 4.351 4.350 0.000 0.000 0.287 229 T C 0.078 174.778 174.700 -0.000 0.000 1.025 229 T CA 1.405 63.505 62.100 -0.000 0.000 1.143 229 T CB 0.199 69.067 68.868 -0.000 0.000 1.077 229 T HN 0.658 nan 8.240 nan 0.000 0.476 230 A N 3.406 126.226 122.820 -0.000 0.000 2.409 230 A HA 0.643 4.963 4.320 0.000 0.000 0.300 230 A C -0.305 177.279 177.584 -0.000 0.000 1.273 230 A CA -0.587 51.450 52.037 0.000 0.000 0.774 230 A CB 0.749 19.749 19.000 0.000 0.000 1.144 230 A HN 0.632 nan 8.150 nan 0.000 0.472 231 V N 0.000 119.914 119.914 -0.000 0.000 2.409 231 V HA 0.000 4.120 4.120 0.000 0.000 0.244 231 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 231 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556