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 1nzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPTMYGEILS PNYPQAYPSE VEKSWDIEVP EGYGIHLYFT HLDIELSENc DATA SEQUENCE AYDSVQIISX XXEEGRLcGQ RSSNNPHSPI VEEFQVPYNK LQVIFKSDFS DATA SEQUENCE NEERFTGFAA YYVATDINEc TDXVDVPcSH FcNNFIGGYF cScPPEYFLH DATA SEQUENCE DDMKNcGVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 P HA 0.043 nan 4.420 nan 0.000 0.264 2 P C -0.777 176.518 177.300 -0.010 0.000 1.193 2 P CA 0.673 63.780 63.100 0.012 0.000 0.763 2 P CB 0.426 32.142 31.700 0.026 0.000 0.810 3 T N -0.605 113.946 114.554 -0.004 0.000 2.907 3 T HA 0.480 4.832 4.350 0.003 0.000 0.290 3 T C 0.610 175.275 174.700 -0.058 0.000 1.066 3 T CA -0.804 61.256 62.100 -0.067 0.000 1.012 3 T CB 1.102 69.922 68.868 -0.079 0.000 1.184 3 T HN 0.027 nan 8.240 nan 0.000 0.522 4 M N 0.415 119.930 119.600 -0.142 0.000 2.382 4 M HA 0.312 4.794 4.480 0.003 0.000 0.247 4 M C -0.647 175.722 176.300 0.115 0.000 1.104 4 M CA 0.118 55.398 55.300 -0.035 0.000 1.030 4 M CB -0.977 31.640 32.600 0.029 0.000 1.424 4 M HN 0.871 nan 8.290 nan 0.000 0.486 5 Y N -3.037 117.201 120.300 -0.104 0.000 2.774 5 Y HA 0.654 5.205 4.550 0.003 0.000 0.346 5 Y C -0.642 174.820 175.900 -0.731 0.000 1.222 5 Y CA -1.468 56.400 58.100 -0.387 0.000 1.088 5 Y CB 0.335 38.662 38.460 -0.223 0.000 1.354 5 Y HN -0.043 nan 8.280 nan 0.000 0.455 6 G N 0.125 108.268 108.800 -1.096 0.000 2.451 6 G HA2 0.466 4.428 3.960 0.003 0.000 0.292 6 G HA3 0.466 4.428 3.960 0.003 0.000 0.292 6 G C -2.453 172.128 174.900 -0.533 0.000 1.427 6 G CA -0.822 43.774 45.100 -0.840 0.000 0.792 6 G HN 0.927 nan 8.290 nan 0.000 0.498 7 E N -0.708 119.337 120.200 -0.259 0.000 2.266 7 E HA 0.694 5.046 4.350 0.003 0.000 0.268 7 E C -1.215 175.136 176.600 -0.416 0.000 0.879 7 E CA -0.862 55.280 56.400 -0.430 0.000 0.762 7 E CB 2.040 31.576 29.700 -0.273 0.000 1.199 7 E HN 0.391 nan 8.360 nan 0.000 0.422 8 I N 5.021 125.196 120.570 -0.658 0.000 2.478 8 I HA 0.323 4.495 4.170 0.003 0.000 0.287 8 I C -0.905 174.680 176.117 -0.888 0.000 1.042 8 I CA -0.635 60.212 61.300 -0.756 0.000 1.067 8 I CB 1.388 38.888 38.000 -0.834 0.000 1.233 8 I HN 0.377 nan 8.210 nan 0.000 0.431 9 L N 5.017 125.748 121.223 -0.821 0.000 2.365 9 L HA 0.499 4.841 4.340 0.003 0.000 0.273 9 L C 0.422 176.822 176.870 -0.784 0.000 1.000 9 L CA -0.756 53.514 54.840 -0.951 0.000 0.819 9 L CB 2.192 43.842 42.059 -0.681 0.000 1.284 9 L HN 0.646 nan 8.230 nan 0.000 0.418 10 S N 2.252 117.262 115.700 -1.150 0.000 2.573 10 S HA 0.241 4.713 4.470 0.003 0.000 0.277 10 S C -2.372 172.126 174.600 -0.170 0.000 1.346 10 S CA -1.032 56.726 58.200 -0.737 0.000 1.034 10 S CB -0.051 62.608 63.200 -0.901 0.000 0.879 10 S HN 0.427 nan 8.310 nan 0.000 0.528 11 P HA 0.122 nan 4.420 nan 0.000 0.264 11 P C 0.201 177.568 177.300 0.113 0.000 1.193 11 P CA 0.454 63.609 63.100 0.091 0.000 0.763 11 P CB 0.052 31.838 31.700 0.144 0.000 0.810 12 N N 0.752 119.514 118.700 0.102 0.000 2.936 12 N HA -0.254 4.488 4.740 0.003 0.000 0.236 12 N C -0.411 175.145 175.510 0.076 0.000 0.930 12 N CA 0.659 53.762 53.050 0.088 0.000 0.966 12 N CB -2.335 36.211 38.487 0.098 0.000 1.090 12 N HN 0.533 nan 8.380 nan 0.000 0.592 13 Y N 1.892 122.159 120.300 -0.054 0.000 2.805 13 Y HA 0.119 4.671 4.550 0.003 0.000 0.337 13 Y C -1.120 174.730 175.900 -0.082 0.000 1.252 13 Y CA 0.058 58.097 58.100 -0.101 0.000 1.515 13 Y CB 0.710 39.044 38.460 -0.209 0.000 1.305 13 Y HN 0.114 nan 8.280 nan 0.000 0.600 14 P HA 0.058 nan 4.420 nan 0.000 0.257 14 P C -0.769 176.280 177.300 -0.418 0.000 1.325 14 P CA 0.352 62.801 63.100 -1.084 0.000 0.850 14 P CB 0.515 31.584 31.700 -1.051 0.000 1.324 15 Q N 0.598 120.280 119.800 -0.197 0.000 2.162 15 Q HA 0.577 4.919 4.340 0.003 0.000 0.197 15 Q C 0.237 176.226 176.000 -0.018 0.000 1.013 15 Q CA -0.576 55.174 55.803 -0.088 0.000 1.040 15 Q CB -0.059 28.647 28.738 -0.054 0.000 1.114 15 Q HN 0.061 nan 8.270 nan 0.000 0.547 16 A N 0.599 123.406 122.820 -0.022 0.000 2.546 16 A HA 0.242 4.564 4.320 0.003 0.000 0.243 16 A C -0.816 176.794 177.584 0.043 0.000 1.063 16 A CA -0.136 51.873 52.037 -0.047 0.000 0.757 16 A CB -0.727 18.209 19.000 -0.106 0.000 0.991 16 A HN 0.537 nan 8.150 nan 0.000 0.503 17 Y N 1.562 121.965 120.300 0.172 0.000 2.379 17 Y HA 0.533 5.084 4.550 0.003 0.000 0.337 17 Y C -2.445 173.579 175.900 0.207 0.000 1.238 17 Y CA -3.084 55.135 58.100 0.198 0.000 1.405 17 Y CB -0.755 37.881 38.460 0.292 0.000 1.310 17 Y HN 0.430 nan 8.280 nan 0.000 0.569 18 P HA 0.134 nan 4.420 nan 0.000 0.272 18 P C -0.782 176.724 177.300 0.344 0.000 1.240 18 P CA -0.267 63.003 63.100 0.283 0.000 0.791 18 P CB 0.681 32.510 31.700 0.214 0.000 0.978 19 S N 0.766 116.596 115.700 0.218 0.000 2.562 19 S HA 0.144 4.616 4.470 0.003 0.000 0.275 19 S C -0.323 174.360 174.600 0.139 0.000 1.281 19 S CA -0.557 57.763 58.200 0.199 0.000 1.045 19 S CB -0.159 63.126 63.200 0.143 0.000 0.962 19 S HN 0.472 nan 8.310 nan 0.000 0.503 20 E N -0.667 119.591 120.200 0.097 0.000 2.240 20 E HA -0.150 4.202 4.350 0.003 0.000 0.194 20 E C -0.552 176.058 176.600 0.017 0.000 1.385 20 E CA 0.159 56.564 56.400 0.007 0.000 0.686 20 E CB -1.778 27.915 29.700 -0.011 0.000 1.125 20 E HN 0.479 nan 8.360 nan 0.000 0.359 21 V N -2.303 117.629 119.914 0.031 0.000 3.078 21 V HA 0.757 4.879 4.120 0.003 0.000 0.311 21 V C -0.417 175.667 176.094 -0.016 0.000 1.138 21 V CA -0.925 61.398 62.300 0.037 0.000 1.007 21 V CB 2.459 34.357 31.823 0.125 0.000 1.045 21 V HN 0.307 nan 8.190 nan 0.000 0.432 22 E N 1.657 121.843 120.200 -0.023 0.000 2.275 22 E HA 0.616 4.968 4.350 0.003 0.000 0.270 22 E C -1.430 175.138 176.600 -0.053 0.000 0.882 22 E CA -0.767 55.600 56.400 -0.055 0.000 0.758 22 E CB 2.333 31.980 29.700 -0.088 0.000 1.195 22 E HN 0.878 nan 8.360 nan 0.000 0.419 23 K N 2.102 122.471 120.400 -0.052 0.000 2.422 23 K HA 0.500 4.822 4.320 0.003 0.000 0.251 23 K C -1.645 174.691 176.600 -0.440 0.000 0.933 23 K CA -0.627 55.476 56.287 -0.306 0.000 0.798 23 K CB 2.209 34.440 32.500 -0.448 0.000 1.238 23 K HN 0.351 nan 8.250 nan 0.000 0.428 24 S N 2.932 118.295 115.700 -0.562 0.000 2.542 24 S HA 0.667 5.139 4.470 0.003 0.000 0.293 24 S C -1.746 172.608 174.600 -0.410 0.000 1.089 24 S CA -0.697 57.318 58.200 -0.308 0.000 0.961 24 S CB 0.686 63.807 63.200 -0.131 0.000 1.062 24 S HN 0.549 nan 8.310 nan 0.000 0.483 25 W N 2.257 123.566 121.300 0.015 0.000 2.883 25 W HA 0.363 5.025 4.660 0.003 0.000 0.335 25 W C -1.188 175.302 176.519 -0.049 0.000 1.083 25 W CA -0.753 56.586 57.345 -0.011 0.000 1.233 25 W CB 1.705 31.164 29.460 -0.002 0.000 1.412 25 W HN 0.553 nan 8.180 nan 0.000 0.490 26 D N 3.299 123.784 120.400 0.141 0.000 2.303 26 D HA 0.428 5.070 4.640 0.003 0.000 0.236 26 D C -0.151 176.128 176.300 -0.035 0.000 1.068 26 D CA -0.206 53.814 54.000 0.034 0.000 0.830 26 D CB 2.201 43.006 40.800 0.009 0.000 1.109 26 D HN 0.109 nan 8.370 nan 0.000 0.496 27 I N 1.649 122.136 120.570 -0.138 0.000 2.359 27 I HA 0.253 4.425 4.170 0.003 0.000 0.294 27 I C 0.345 176.329 176.117 -0.222 0.000 0.987 27 I CA -0.414 60.673 61.300 -0.355 0.000 1.225 27 I CB 1.414 39.040 38.000 -0.623 0.000 1.366 27 I HN 0.200 nan 8.210 nan 0.000 0.466 28 E N 6.322 126.414 120.200 -0.180 0.000 2.290 28 E HA 0.575 4.927 4.350 0.003 0.000 0.274 28 E C -1.549 175.047 176.600 -0.006 0.000 0.889 28 E CA -0.671 55.695 56.400 -0.058 0.000 0.760 28 E CB 2.403 32.092 29.700 -0.018 0.000 1.206 28 E HN 0.448 nan 8.360 nan 0.000 0.419 29 V N 0.740 120.675 119.914 0.035 0.000 3.113 29 V HA 0.742 4.864 4.120 0.003 0.000 0.316 29 V C -2.691 173.455 176.094 0.087 0.000 1.125 29 V CA -2.601 59.733 62.300 0.056 0.000 1.026 29 V CB 1.250 33.123 31.823 0.084 0.000 1.080 29 V HN 0.566 nan 8.190 nan 0.000 0.444 30 P HA 0.192 nan 4.420 nan 0.000 0.270 30 P C -0.458 177.027 177.300 0.308 0.000 1.223 30 P CA -0.115 63.100 63.100 0.191 0.000 0.785 30 P CB 0.269 32.092 31.700 0.204 0.000 0.923 31 E N 0.645 120.974 120.200 0.215 0.000 2.415 31 E HA 0.206 4.558 4.350 0.003 0.000 0.262 31 E C 1.408 178.096 176.600 0.147 0.000 1.038 31 E CA 1.182 57.678 56.400 0.160 0.000 0.921 31 E CB -0.106 29.657 29.700 0.105 0.000 0.950 31 E HN 0.812 nan 8.360 nan 0.000 0.438 32 G N 1.888 110.704 108.800 0.027 0.000 2.176 32 G HA2 -0.251 3.711 3.960 0.003 0.000 0.232 32 G HA3 -0.251 3.711 3.960 0.003 0.000 0.232 32 G C -0.373 174.271 174.900 -0.426 0.000 0.986 32 G CA 0.043 45.016 45.100 -0.212 0.000 0.643 32 G HN 0.406 nan 8.290 nan 0.000 0.522 33 Y N -0.129 120.197 120.300 0.044 0.000 2.545 33 Y HA 0.661 5.213 4.550 0.004 0.000 0.348 33 Y C 0.893 176.822 175.900 0.047 0.000 1.002 33 Y CA -0.259 57.870 58.100 0.050 0.000 1.039 33 Y CB 1.785 40.291 38.460 0.077 0.000 1.271 33 Y HN 0.318 nan 8.280 nan 0.000 0.467 34 G N 0.806 109.732 108.800 0.210 0.000 2.753 34 G HA2 0.760 4.722 3.960 0.003 0.000 0.285 34 G HA3 0.760 4.722 3.960 0.003 0.000 0.285 34 G C -1.386 173.615 174.900 0.168 0.000 1.344 34 G CA -0.827 44.341 45.100 0.115 0.000 1.050 34 G HN 0.515 nan 8.290 nan 0.000 0.532 35 I N -0.307 120.346 120.570 0.138 0.000 2.499 35 I HA 0.256 4.428 4.170 0.003 0.000 0.288 35 I C -0.830 175.450 176.117 0.273 0.000 1.048 35 I CA -0.637 60.784 61.300 0.201 0.000 1.062 35 I CB 2.403 40.487 38.000 0.141 0.000 1.238 35 I HN 0.570 nan 8.210 nan 0.000 0.426 36 H N 7.081 126.283 119.070 0.220 0.000 2.541 36 H HA 0.495 5.053 4.556 0.004 0.000 0.316 36 H C -1.699 173.838 175.328 0.349 0.000 1.043 36 H CA -0.924 55.280 56.048 0.261 0.000 1.232 36 H CB 1.646 31.554 29.762 0.243 0.000 1.406 36 H HN 0.442 nan 8.280 nan 0.000 0.469 37 L N 7.854 129.246 121.223 0.281 0.000 2.313 37 L HA 0.332 4.674 4.340 0.003 0.000 0.283 37 L C -1.764 175.203 176.870 0.162 0.000 1.013 37 L CA -0.659 54.257 54.840 0.125 0.000 0.816 37 L CB 0.644 42.809 42.059 0.178 0.000 1.236 37 L HN 0.589 nan 8.230 nan 0.000 0.419 38 Y N 2.425 122.637 120.300 -0.147 0.000 2.492 38 Y HA 0.744 5.296 4.550 0.004 0.000 0.346 38 Y C -1.534 174.329 175.900 -0.063 0.000 0.997 38 Y CA -1.573 56.513 58.100 -0.023 0.000 1.025 38 Y CB 0.909 39.293 38.460 -0.126 0.000 1.263 38 Y HN 0.389 nan 8.280 nan 0.000 0.454 39 F N 1.433 121.512 119.950 0.215 0.000 2.420 39 F HA 0.404 4.933 4.527 0.003 0.000 0.342 39 F C 1.375 177.321 175.800 0.243 0.000 1.113 39 F CA -0.351 57.753 58.000 0.173 0.000 1.059 39 F CB 2.329 41.409 39.000 0.132 0.000 1.128 39 F HN 0.826 nan 8.300 nan 0.000 0.475 40 T N -0.860 113.929 114.554 0.391 0.000 2.983 40 T HA -0.018 4.334 4.350 0.003 0.000 0.250 40 T C 0.354 175.272 174.700 0.364 0.000 1.037 40 T CA 0.768 63.089 62.100 0.368 0.000 1.142 40 T CB -0.241 68.854 68.868 0.379 0.000 0.876 40 T HN 0.551 nan 8.240 nan 0.000 0.455 41 H N -0.072 119.180 119.070 0.303 0.000 2.609 41 H HA 0.635 5.193 4.556 0.003 0.000 0.344 41 H C -1.969 173.568 175.328 0.349 0.000 1.040 41 H CA -0.955 55.270 56.048 0.294 0.000 1.216 41 H CB 1.598 31.551 29.762 0.319 0.000 1.529 41 H HN 0.257 nan 8.280 nan 0.000 0.519 42 L N 5.456 126.618 121.223 -0.102 0.000 2.457 42 L HA 0.239 4.581 4.340 0.003 0.000 0.266 42 L C -1.224 175.573 176.870 -0.122 0.000 0.979 42 L CA -0.188 54.652 54.840 -0.000 0.000 0.857 42 L CB 1.480 43.552 42.059 0.021 0.000 1.213 42 L HN 0.722 nan 8.230 nan 0.000 0.418 43 D N 4.667 125.056 120.400 -0.019 0.000 2.517 43 D HA 0.465 5.107 4.640 0.003 0.000 0.263 43 D C -1.154 175.273 176.300 0.212 0.000 1.233 43 D CA 0.063 54.102 54.000 0.064 0.000 0.849 43 D CB 0.388 41.250 40.800 0.104 0.000 1.261 43 D HN 0.327 nan 8.370 nan 0.000 0.516 44 I N 0.601 121.166 120.570 -0.009 0.000 2.785 44 I HA 0.299 4.471 4.170 0.003 0.000 0.302 44 I C 0.415 176.176 176.117 -0.594 0.000 1.069 44 I CA -1.267 60.033 61.300 0.001 0.000 1.045 44 I CB 2.198 40.291 38.000 0.155 0.000 1.236 44 I HN 0.157 nan 8.210 nan 0.000 0.429 45 E N 3.935 123.788 120.200 -0.579 0.000 2.568 45 E HA -0.047 4.305 4.350 0.003 0.000 0.262 45 E C -1.250 175.213 176.600 -0.228 0.000 0.961 45 E CA -0.255 55.839 56.400 -0.511 0.000 0.945 45 E CB 0.786 30.559 29.700 0.122 0.000 0.924 45 E HN 0.340 nan 8.360 nan 0.000 0.467 46 L N 4.474 125.597 121.223 -0.167 0.000 2.292 46 L HA 0.342 4.684 4.340 0.003 0.000 0.284 46 L C -0.877 176.004 176.870 0.019 0.000 1.065 46 L CA 0.214 55.019 54.840 -0.058 0.000 0.806 46 L CB 1.299 43.332 42.059 -0.043 0.000 1.175 46 L HN 0.608 nan 8.230 nan 0.000 0.431 47 S N 2.672 118.406 115.700 0.058 0.000 2.556 47 S HA 0.545 5.017 4.470 0.003 0.000 0.271 47 S C -0.908 173.751 174.600 0.099 0.000 1.135 47 S CA -1.066 57.208 58.200 0.122 0.000 0.858 47 S CB 1.406 64.794 63.200 0.314 0.000 1.114 47 S HN 0.557 nan 8.310 nan 0.000 0.468 48 E N 1.786 122.047 120.200 0.102 0.000 2.415 48 E HA 0.100 4.452 4.350 0.003 0.000 0.263 48 E C 0.445 177.078 176.600 0.055 0.000 0.995 48 E CA 0.615 57.054 56.400 0.066 0.000 0.915 48 E CB 0.104 29.840 29.700 0.060 0.000 0.951 48 E HN 0.825 nan 8.360 nan 0.000 0.449 49 N N 1.713 120.429 118.700 0.027 0.000 2.708 49 N HA -0.260 4.482 4.740 0.003 0.000 0.251 49 N C -0.719 174.790 175.510 -0.003 0.000 1.123 49 N CA 0.879 53.934 53.050 0.007 0.000 0.739 49 N CB -1.729 36.758 38.487 -0.000 0.000 1.113 49 N HN 0.625 nan 8.380 nan 0.000 0.561 50 c N -2.635 115.975 118.600 0.016 0.000 3.886 50 c HA -0.166 4.406 4.570 0.003 0.000 0.295 50 c C 2.027 176.107 174.090 -0.017 0.000 1.411 50 c CA 0.579 56.915 56.329 0.012 0.000 2.059 50 c CB -2.796 39.700 42.510 -0.024 0.000 1.329 50 c HN 0.690 nan 8.230 nan 0.000 0.670 51 A N -1.900 120.909 122.820 -0.018 0.000 2.014 51 A HA 0.105 4.427 4.320 0.003 0.000 0.218 51 A C 1.170 178.524 177.584 -0.384 0.000 1.163 51 A CA 1.616 53.530 52.037 -0.205 0.000 0.652 51 A CB -0.139 18.697 19.000 -0.274 0.000 0.808 51 A HN 0.757 nan 8.150 nan 0.000 0.449 52 Y N 0.045 120.360 120.300 0.025 0.000 2.984 52 Y HA 0.245 4.797 4.550 0.003 0.000 0.193 52 Y C 0.266 176.158 175.900 -0.014 0.000 0.897 52 Y CA -0.511 57.622 58.100 0.054 0.000 1.183 52 Y CB -0.628 37.910 38.460 0.129 0.000 1.064 52 Y HN 0.032 nan 8.280 nan 0.000 0.462 53 D N 0.722 121.231 120.400 0.183 0.000 2.399 53 D HA 0.348 4.990 4.640 0.003 0.000 0.241 53 D C -0.425 175.831 176.300 -0.074 0.000 1.133 53 D CA 0.400 54.390 54.000 -0.017 0.000 0.890 53 D CB 0.812 41.664 40.800 0.086 0.000 1.201 53 D HN 0.400 nan 8.370 nan 0.000 0.432 54 S N -1.252 114.323 115.700 -0.208 0.000 2.615 54 S HA 0.569 5.041 4.470 0.003 0.000 0.268 54 S C -1.187 173.354 174.600 -0.099 0.000 1.146 54 S CA -1.072 57.056 58.200 -0.121 0.000 0.818 54 S CB 0.913 64.049 63.200 -0.107 0.000 1.111 54 S HN 0.453 nan 8.310 nan 0.000 0.465 55 V N -0.780 119.091 119.914 -0.070 0.000 2.407 55 V HA 0.761 4.883 4.120 0.003 0.000 0.291 55 V C -0.541 175.474 176.094 -0.132 0.000 1.018 55 V CA -0.448 61.807 62.300 -0.076 0.000 0.842 55 V CB 0.947 32.573 31.823 -0.329 0.000 0.996 55 V HN 1.095 nan 8.190 nan 0.000 0.426 56 Q N 3.418 123.173 119.800 -0.075 0.000 2.274 56 Q HA 0.748 5.090 4.340 0.003 0.000 0.260 56 Q C -1.630 174.302 176.000 -0.114 0.000 0.974 56 Q CA -0.898 54.843 55.803 -0.103 0.000 0.876 56 Q CB 2.099 30.794 28.738 -0.073 0.000 1.297 56 Q HN 0.858 nan 8.270 nan 0.000 0.446 57 I N 4.646 125.090 120.570 -0.209 0.000 2.389 57 I HA 0.412 4.584 4.170 0.003 0.000 0.288 57 I C -0.634 175.374 176.117 -0.182 0.000 0.999 57 I CA -0.073 61.076 61.300 -0.251 0.000 1.129 57 I CB 1.504 39.153 38.000 -0.585 0.000 1.288 57 I HN 0.526 nan 8.210 nan 0.000 0.444 58 I N 4.996 125.504 120.570 -0.103 0.000 2.608 58 I HA 0.607 4.779 4.170 0.003 0.000 0.295 58 I C 0.002 176.089 176.117 -0.050 0.000 1.049 58 I CA -0.390 60.868 61.300 -0.071 0.000 1.063 58 I CB 2.231 40.196 38.000 -0.057 0.000 1.248 58 I HN 0.670 nan 8.210 nan 0.000 0.424 64 E N 1.749 121.915 120.200 -0.057 0.000 2.158 64 E HA 0.151 4.504 4.350 0.003 0.000 0.191 64 E C 0.707 177.287 176.600 -0.032 0.000 0.982 64 E CA 1.224 57.609 56.400 -0.026 0.000 0.823 64 E CB 0.694 30.344 29.700 -0.084 0.000 0.766 64 E HN 0.564 nan 8.360 nan 0.000 0.468 65 G N 0.361 109.058 108.800 -0.172 0.000 2.466 65 G HA2 0.493 4.455 3.960 0.003 0.000 0.291 65 G HA3 0.493 4.455 3.960 0.003 0.000 0.291 65 G C -1.492 173.333 174.900 -0.124 0.000 1.460 65 G CA -0.896 44.169 45.100 -0.058 0.000 0.791 65 G HN 0.076 nan 8.290 nan 0.000 0.505 66 R N -0.208 120.269 120.500 -0.038 0.000 2.548 66 R HA 0.743 5.085 4.340 0.003 0.000 0.280 66 R C -1.738 174.521 176.300 -0.069 0.000 1.061 66 R CA -0.913 55.138 56.100 -0.081 0.000 0.915 66 R CB 1.464 31.724 30.300 -0.066 0.000 1.210 66 R HN 0.464 nan 8.270 nan 0.000 0.442 67 L N 2.638 123.779 121.223 -0.136 0.000 2.333 67 L HA 0.824 5.166 4.340 0.003 0.000 0.263 67 L C -0.186 176.610 176.870 -0.123 0.000 1.014 67 L CA -0.974 53.773 54.840 -0.155 0.000 0.820 67 L CB 2.215 44.080 42.059 -0.323 0.000 1.352 67 L HN 1.090 nan 8.230 nan 0.000 0.421 68 c N -0.836 117.709 118.600 -0.092 0.000 3.260 68 c HA 0.963 5.535 4.570 0.003 0.000 0.366 68 c C 0.226 174.273 174.090 -0.072 0.000 1.537 68 c CA -0.165 56.128 56.329 -0.060 0.000 1.160 68 c CB 0.806 43.296 42.510 -0.034 0.000 1.760 68 c HN 1.444 nan 8.230 nan 0.000 0.432 69 G N 0.740 109.479 108.800 -0.100 0.000 2.728 69 G HA2 0.302 4.264 3.960 0.003 0.000 0.294 69 G HA3 0.302 4.264 3.960 0.003 0.000 0.294 69 G C -1.452 173.377 174.900 -0.118 0.000 1.342 69 G CA -0.012 45.016 45.100 -0.119 0.000 0.866 69 G HN 1.373 nan 8.290 nan 0.000 0.534 70 Q N -0.200 119.550 119.800 -0.083 0.000 2.327 70 Q HA 0.685 5.027 4.340 0.003 0.000 0.270 70 Q C 0.253 176.244 176.000 -0.016 0.000 1.022 70 Q CA -0.536 55.241 55.803 -0.043 0.000 0.773 70 Q CB 1.851 30.593 28.738 0.006 0.000 1.251 70 Q HN 0.864 nan 8.270 nan 0.000 0.457 71 R N -0.420 120.069 120.500 -0.017 0.000 2.680 71 R HA 0.874 5.216 4.340 0.003 0.000 0.269 71 R C -1.164 175.145 176.300 0.014 0.000 1.026 71 R CA -0.791 55.311 56.100 0.002 0.000 0.889 71 R CB 1.436 31.736 30.300 0.001 0.000 1.241 71 R HN 0.623 nan 8.270 nan 0.000 0.463 72 S N 0.190 115.910 115.700 0.033 0.000 2.661 72 S HA 0.673 5.145 4.470 0.003 0.000 0.285 72 S C -0.993 173.641 174.600 0.057 0.000 1.138 72 S CA -0.837 57.397 58.200 0.056 0.000 0.855 72 S CB 1.956 65.192 63.200 0.061 0.000 1.136 72 S HN 0.717 nan 8.310 nan 0.000 0.484 73 S N -0.134 115.607 115.700 0.069 0.000 2.542 73 S HA 0.507 4.979 4.470 0.003 0.000 0.293 73 S C -0.351 174.273 174.600 0.041 0.000 1.089 73 S CA -0.789 57.443 58.200 0.054 0.000 0.961 73 S CB 0.962 64.201 63.200 0.065 0.000 1.062 73 S HN 0.657 nan 8.310 nan 0.000 0.483 74 N N 2.708 121.423 118.700 0.023 0.000 2.280 74 N HA 0.055 4.797 4.740 0.003 0.000 0.192 74 N C -0.190 175.315 175.510 -0.010 0.000 1.109 74 N CA -0.023 53.032 53.050 0.008 0.000 0.855 74 N CB -0.164 38.327 38.487 0.006 0.000 0.974 74 N HN 0.593 nan 8.380 nan 0.000 0.482 75 N N 3.279 121.978 118.700 -0.003 0.000 2.438 75 N HA 0.010 4.752 4.740 0.003 0.000 0.267 75 N C -1.284 174.190 175.510 -0.060 0.000 1.222 75 N CA -1.005 52.035 53.050 -0.017 0.000 0.930 75 N CB 1.408 39.898 38.487 0.005 0.000 1.083 75 N HN 0.081 nan 8.380 nan 0.000 0.476 76 P HA -0.121 nan 4.420 nan 0.000 0.216 76 P C 0.033 177.056 177.300 -0.461 0.000 1.150 76 P CA 1.653 64.554 63.100 -0.332 0.000 0.837 76 P CB 0.203 31.623 31.700 -0.466 0.000 0.786 77 H N -2.452 116.617 119.070 -0.002 0.000 2.986 77 H HA 0.322 4.880 4.556 0.003 0.000 0.267 77 H C 0.413 175.726 175.328 -0.024 0.000 1.072 77 H CA 0.057 56.096 56.048 -0.015 0.000 1.202 77 H CB 0.636 30.384 29.762 -0.023 0.000 1.535 77 H HN -0.001 nan 8.280 nan 0.000 0.522 78 S N 1.919 117.652 115.700 0.055 0.000 2.407 78 S HA 0.173 4.645 4.470 0.003 0.000 0.166 78 S C -2.926 171.689 174.600 0.025 0.000 1.445 78 S CA -1.192 57.019 58.200 0.018 0.000 1.260 78 S CB 0.136 63.330 63.200 -0.010 0.000 1.401 78 S HN 0.030 nan 8.310 nan 0.000 0.379 79 P HA 0.345 nan 4.420 nan 0.000 0.270 79 P C -0.777 176.607 177.300 0.141 0.000 1.242 79 P CA -0.101 63.053 63.100 0.089 0.000 0.768 79 P CB 0.418 32.182 31.700 0.108 0.000 0.820 80 I N 4.012 124.654 120.570 0.121 0.000 2.534 80 I HA 0.075 4.247 4.170 0.003 0.000 0.286 80 I C 1.314 177.511 176.117 0.133 0.000 1.094 80 I CA -0.794 60.604 61.300 0.164 0.000 1.055 80 I CB 2.529 40.591 38.000 0.104 0.000 1.225 80 I HN 0.094 nan 8.210 nan 0.000 0.435 81 V N 1.036 121.050 119.914 0.167 0.000 3.125 81 V HA 0.408 4.530 4.120 0.003 0.000 0.249 81 V C 0.470 176.603 176.094 0.066 0.000 1.113 81 V CA 0.793 63.155 62.300 0.103 0.000 1.106 81 V CB 0.021 31.904 31.823 0.100 0.000 0.768 81 V HN 0.645 nan 8.190 nan 0.000 0.468 82 E N 0.845 121.117 120.200 0.120 0.000 2.372 82 E HA 0.558 4.910 4.350 0.003 0.000 0.279 82 E C -1.330 175.335 176.600 0.109 0.000 0.946 82 E CA -0.220 56.185 56.400 0.008 0.000 0.769 82 E CB 2.737 32.383 29.700 -0.091 0.000 1.230 82 E HN 0.803 nan 8.360 nan 0.000 0.442 83 E N 0.917 121.006 120.200 -0.185 0.000 2.412 83 E HA 0.686 5.038 4.350 0.003 0.000 0.279 83 E C -1.335 174.958 176.600 -0.511 0.000 0.984 83 E CA -0.771 55.611 56.400 -0.029 0.000 0.788 83 E CB 1.479 31.313 29.700 0.224 0.000 1.277 83 E HN 0.203 nan 8.360 nan 0.000 0.455 84 F N 0.127 120.254 119.950 0.296 0.000 2.578 84 F HA 0.395 4.924 4.527 0.003 0.000 0.311 84 F C -0.651 175.306 175.800 0.261 0.000 1.094 84 F CA -0.776 57.357 58.000 0.221 0.000 0.923 84 F CB 2.707 41.818 39.000 0.185 0.000 1.230 84 F HN 0.442 nan 8.300 nan 0.000 0.450 85 Q N 2.748 122.735 119.800 0.311 0.000 2.309 85 Q HA 0.671 5.013 4.340 0.003 0.000 0.270 85 Q C -1.861 174.191 176.000 0.086 0.000 1.023 85 Q CA -0.747 55.171 55.803 0.192 0.000 0.758 85 Q CB 1.857 30.632 28.738 0.062 0.000 1.247 85 Q HN 0.578 nan 8.270 nan 0.000 0.455 86 V N 2.431 122.358 119.914 0.022 0.000 2.680 86 V HA 0.764 4.886 4.120 0.003 0.000 0.309 86 V C -2.174 173.678 176.094 -0.403 0.000 1.052 86 V CA -1.919 60.235 62.300 -0.243 0.000 0.908 86 V CB 1.867 33.593 31.823 -0.161 0.000 1.001 86 V HN 0.811 nan 8.190 nan 0.000 0.431 87 P HA 0.169 nan 4.420 nan 0.000 0.255 87 P C -0.542 176.545 177.300 -0.355 0.000 1.301 87 P CA 0.351 63.180 63.100 -0.452 0.000 0.817 87 P CB -0.447 31.049 31.700 -0.340 0.000 1.259 88 Y N 0.149 120.481 120.300 0.054 0.000 2.567 88 Y HA 0.394 4.946 4.550 0.003 0.000 0.333 88 Y C 1.723 177.659 175.900 0.061 0.000 1.106 88 Y CA -1.287 56.840 58.100 0.046 0.000 1.157 88 Y CB 0.258 38.736 38.460 0.029 0.000 1.277 88 Y HN -0.234 nan 8.280 nan 0.000 0.490 89 N N 0.120 118.949 118.700 0.215 0.000 2.270 89 N HA 0.091 4.833 4.740 0.003 0.000 0.198 89 N C -0.830 174.741 175.510 0.102 0.000 1.117 89 N CA -0.049 53.092 53.050 0.152 0.000 0.845 89 N CB 0.289 38.865 38.487 0.149 0.000 0.980 89 N HN 0.629 nan 8.380 nan 0.000 0.486 90 K N 0.463 120.931 120.400 0.113 0.000 2.464 90 K HA 0.549 4.871 4.320 0.003 0.000 0.253 90 K C -1.255 175.375 176.600 0.050 0.000 0.933 90 K CA -0.572 55.741 56.287 0.043 0.000 0.801 90 K CB 2.748 35.262 32.500 0.023 0.000 1.271 90 K HN -0.062 nan 8.250 nan 0.000 0.430 91 L N 1.475 122.689 121.223 -0.015 0.000 2.465 91 L HA 0.398 4.740 4.340 0.003 0.000 0.257 91 L C -1.230 175.616 176.870 -0.040 0.000 0.988 91 L CA -0.794 54.036 54.840 -0.015 0.000 0.827 91 L CB 2.825 44.868 42.059 -0.025 0.000 1.397 91 L HN 0.614 nan 8.230 nan 0.000 0.410 92 Q N 1.419 121.205 119.800 -0.024 0.000 2.353 92 Q HA 0.695 5.037 4.340 0.003 0.000 0.268 92 Q C -1.979 174.038 176.000 0.028 0.000 1.045 92 Q CA -0.616 55.192 55.803 0.008 0.000 0.811 92 Q CB 2.621 31.360 28.738 0.001 0.000 1.305 92 Q HN 0.442 nan 8.270 nan 0.000 0.447 93 V N 5.346 125.336 119.914 0.126 0.000 2.540 93 V HA 0.538 4.660 4.120 0.003 0.000 0.302 93 V C -0.500 175.812 176.094 0.363 0.000 1.035 93 V CA -0.595 61.815 62.300 0.182 0.000 0.873 93 V CB 1.756 33.666 31.823 0.145 0.000 0.992 93 V HN 0.730 nan 8.190 nan 0.000 0.428 94 I N 4.903 125.627 120.570 0.256 0.000 2.466 94 I HA 0.447 4.619 4.170 0.003 0.000 0.289 94 I C -1.181 175.125 176.117 0.315 0.000 1.026 94 I CA -0.430 61.020 61.300 0.250 0.000 1.078 94 I CB 1.953 39.996 38.000 0.072 0.000 1.249 94 I HN 0.543 nan 8.210 nan 0.000 0.429 95 F N 7.083 127.211 119.950 0.297 0.000 2.436 95 F HA 0.571 5.099 4.527 0.002 0.000 0.340 95 F C -0.704 175.144 175.800 0.080 0.000 1.113 95 F CA -0.451 57.703 58.000 0.256 0.000 1.022 95 F CB 1.025 40.363 39.000 0.564 0.000 1.128 95 F HN 0.282 nan 8.300 nan 0.000 0.466 96 K N 3.873 123.735 120.400 -0.896 0.000 2.397 96 K HA 0.459 4.781 4.320 0.003 0.000 0.253 96 K C -1.324 174.710 176.600 -0.944 0.000 0.932 96 K CA -0.973 54.888 56.287 -0.710 0.000 0.795 96 K CB 2.074 34.363 32.500 -0.352 0.000 1.159 96 K HN 0.530 nan 8.250 nan 0.000 0.424 97 S N 2.551 117.907 115.700 -0.572 0.000 2.596 97 S HA 0.317 4.789 4.470 0.003 0.000 0.318 97 S C -1.447 173.111 174.600 -0.070 0.000 1.097 97 S CA -0.806 57.255 58.200 -0.231 0.000 1.080 97 S CB 0.437 63.678 63.200 0.068 0.000 0.991 97 S HN 0.605 nan 8.310 nan 0.000 0.471 98 D N 3.171 123.571 120.400 0.000 0.000 2.340 98 D HA 0.699 5.341 4.640 0.003 0.000 0.240 98 D C 0.210 176.536 176.300 0.044 0.000 1.001 98 D CA -0.382 53.534 54.000 -0.140 0.000 0.888 98 D CB 0.148 40.768 40.800 -0.300 0.000 1.310 98 D HN 0.387 nan 8.370 nan 0.000 0.474 99 F N -0.413 119.604 119.950 0.113 0.000 2.181 99 F HA -0.226 4.302 4.527 0.002 0.000 0.317 99 F C 0.652 176.517 175.800 0.109 0.000 0.129 99 F CA 0.296 58.355 58.000 0.100 0.000 0.911 99 F CB -1.505 37.554 39.000 0.097 0.000 4.128 99 F HN 0.364 nan 8.300 nan 0.000 0.142 100 S N 0.401 116.292 115.700 0.319 0.000 2.562 100 S HA 0.370 4.842 4.470 0.003 0.000 0.275 100 S C 0.077 174.783 174.600 0.176 0.000 1.281 100 S CA -0.494 57.821 58.200 0.192 0.000 1.045 100 S CB 1.156 64.432 63.200 0.126 0.000 0.962 100 S HN 0.568 nan 8.310 nan 0.000 0.503 101 N N 2.033 120.811 118.700 0.130 0.000 3.229 101 N HA 0.085 4.827 4.740 0.003 0.000 0.275 101 N C 0.784 176.260 175.510 -0.056 0.000 1.225 101 N CA -0.240 52.849 53.050 0.065 0.000 1.119 101 N CB -0.074 38.406 38.487 -0.011 0.000 1.392 101 N HN 0.569 nan 8.380 nan 0.000 0.520 102 E N 0.141 120.315 120.200 -0.043 0.000 2.204 102 E HA -0.109 4.243 4.350 0.003 0.000 0.194 102 E C 0.309 176.790 176.600 -0.199 0.000 0.989 102 E CA 0.791 57.137 56.400 -0.090 0.000 0.824 102 E CB 0.339 30.010 29.700 -0.049 0.000 0.756 102 E HN 0.543 nan 8.360 nan 0.000 0.477 103 E N 0.370 120.349 120.200 -0.368 0.000 2.489 103 E HA -0.017 4.335 4.350 0.003 0.000 0.193 103 E C 0.011 176.201 176.600 -0.683 0.000 1.057 103 E CA 0.037 56.057 56.400 -0.632 0.000 0.866 103 E CB 0.243 29.250 29.700 -1.155 0.000 0.916 103 E HN 0.070 nan 8.360 nan 0.000 0.500 104 R N -0.207 119.999 120.500 -0.489 0.000 3.423 104 R HA -0.178 4.164 4.340 0.003 0.000 0.271 104 R C -0.543 175.561 176.300 -0.326 0.000 1.093 104 R CA 0.271 56.169 56.100 -0.337 0.000 0.730 104 R CB -3.448 26.725 30.300 -0.212 0.000 1.190 104 R HN 0.038 nan 8.270 nan 0.000 0.437 105 F N 0.708 120.518 119.950 -0.234 0.000 2.563 105 F HA 0.046 4.575 4.527 0.004 0.000 0.363 105 F C 2.305 177.985 175.800 -0.199 0.000 1.123 105 F CA 0.899 58.804 58.000 -0.158 0.000 1.307 105 F CB 0.411 39.384 39.000 -0.045 0.000 1.115 105 F HN 0.150 nan 8.300 nan 0.000 0.592 106 T N -0.588 114.156 114.554 0.317 0.000 3.105 106 T HA 0.507 4.859 4.350 0.003 0.000 0.253 106 T C 1.030 176.068 174.700 0.564 0.000 1.047 106 T CA 0.088 62.387 62.100 0.331 0.000 0.944 106 T CB -0.535 68.478 68.868 0.240 0.000 1.016 106 T HN 1.110 nan 8.240 nan 0.000 0.544 107 G N 2.074 111.332 108.800 0.763 0.000 2.554 107 G HA2 0.032 3.994 3.960 0.003 0.000 0.253 107 G HA3 0.032 3.994 3.960 0.003 0.000 0.253 107 G C -0.407 174.846 174.900 0.589 0.000 1.172 107 G CA 0.049 45.500 45.100 0.586 0.000 0.950 107 G HN 1.330 nan 8.290 nan 0.000 0.557 108 F N -1.738 118.416 119.950 0.340 0.000 2.741 108 F HA 0.894 5.424 4.527 0.004 0.000 0.313 108 F C -0.375 175.425 175.800 -0.000 0.000 1.153 108 F CA -0.631 57.590 58.000 0.369 0.000 0.931 108 F CB 1.232 40.397 39.000 0.276 0.000 1.335 108 F HN 1.752 nan 8.300 nan 0.000 0.460 109 A N 1.399 124.267 122.820 0.079 0.000 2.374 109 A HA 0.987 5.309 4.320 0.003 0.000 0.305 109 A C -1.322 176.118 177.584 -0.240 0.000 1.053 109 A CA -0.188 51.586 52.037 -0.439 0.000 0.726 109 A CB 1.055 19.812 19.000 -0.405 0.000 1.229 109 A HN 2.019 nan 8.150 nan 0.000 0.431 110 A N 1.313 123.731 122.820 -0.670 0.000 2.515 110 A HA 0.899 5.221 4.320 0.003 0.000 0.296 110 A C -1.633 175.210 177.584 -1.235 0.000 1.094 110 A CA -0.463 51.042 52.037 -0.885 0.000 0.718 110 A CB 1.060 19.304 19.000 -1.260 0.000 1.307 110 A HN 0.914 nan 8.150 nan 0.000 0.408 111 Y N -0.708 119.109 120.300 -0.805 0.000 2.545 111 Y HA 0.628 5.180 4.550 0.004 0.000 0.348 111 Y C -0.545 174.888 175.900 -0.780 0.000 1.002 111 Y CA -0.525 57.096 58.100 -0.798 0.000 1.039 111 Y CB 2.086 40.004 38.460 -0.904 0.000 1.271 111 Y HN 0.784 nan 8.280 nan 0.000 0.467 112 Y N -0.251 119.866 120.300 -0.306 0.000 2.512 112 Y HA 0.867 5.419 4.550 0.003 0.000 0.348 112 Y C -1.449 174.485 175.900 0.058 0.000 0.990 112 Y CA -1.797 56.213 58.100 -0.149 0.000 1.033 112 Y CB 1.352 39.746 38.460 -0.109 0.000 1.259 112 Y HN 0.447 nan 8.280 nan 0.000 0.461 113 V N -0.305 119.777 119.914 0.280 0.000 2.888 113 V HA 0.971 5.093 4.120 0.003 0.000 0.309 113 V C -0.125 176.149 176.094 0.300 0.000 1.114 113 V CA -0.988 61.468 62.300 0.260 0.000 0.940 113 V CB 1.034 33.013 31.823 0.260 0.000 1.021 113 V HN 1.405 nan 8.190 nan 0.000 0.426 114 A N 3.166 126.118 122.820 0.220 0.000 2.425 114 A HA 0.726 5.048 4.320 0.003 0.000 0.249 114 A C 0.631 178.352 177.584 0.229 0.000 1.084 114 A CA 0.488 52.628 52.037 0.172 0.000 0.781 114 A CB 0.092 19.038 19.000 -0.090 0.000 1.019 114 A HN 1.838 nan 8.150 nan 0.000 0.490 115 T N -0.104 114.628 114.554 0.297 0.000 2.863 115 T HA 0.519 4.871 4.350 0.003 0.000 0.285 115 T C -0.623 174.268 174.700 0.320 0.000 1.009 115 T CA -0.686 61.575 62.100 0.268 0.000 0.989 115 T CB 1.354 70.322 68.868 0.167 0.000 1.004 115 T HN 0.605 nan 8.240 nan 0.000 0.455 116 D N 1.682 122.221 120.400 0.232 0.000 2.424 116 D HA 0.197 4.839 4.640 0.003 0.000 0.244 116 D C -0.066 176.208 176.300 -0.044 0.000 1.134 116 D CA -0.408 53.607 54.000 0.024 0.000 0.881 116 D CB 0.366 41.164 40.800 -0.002 0.000 1.191 116 D HN 0.409 nan 8.370 nan 0.000 0.445 117 I N 3.670 124.157 120.570 -0.139 0.000 2.365 117 I HA 0.119 4.291 4.170 0.003 0.000 0.291 117 I C 0.424 176.458 176.117 -0.138 0.000 1.004 117 I CA -0.423 60.809 61.300 -0.113 0.000 1.311 117 I CB 0.825 38.756 38.000 -0.116 0.000 1.401 117 I HN 0.462 nan 8.210 nan 0.000 0.491 118 N N 5.404 124.037 118.700 -0.113 0.000 2.521 118 N HA 0.082 4.824 4.740 0.003 0.000 0.236 118 N C 0.744 176.156 175.510 -0.163 0.000 1.067 118 N CA -0.082 52.894 53.050 -0.124 0.000 0.939 118 N CB 0.665 39.098 38.487 -0.090 0.000 1.201 118 N HN 0.369 nan 8.380 nan 0.000 0.511 119 E N 1.152 121.215 120.200 -0.228 0.000 2.265 119 E HA -0.096 4.256 4.350 0.003 0.000 0.196 119 E C 1.402 177.783 176.600 -0.366 0.000 0.996 119 E CA 1.101 57.291 56.400 -0.349 0.000 0.832 119 E CB 0.009 29.335 29.700 -0.623 0.000 0.756 119 E HN 0.635 nan 8.360 nan 0.000 0.491 120 c N -0.161 118.270 118.600 -0.282 0.000 2.450 120 c HA -0.032 4.540 4.570 0.003 0.000 0.279 120 c C 2.499 176.502 174.090 -0.145 0.000 1.335 120 c CA 1.318 57.520 56.329 -0.212 0.000 1.749 120 c CB -1.027 41.398 42.510 -0.142 0.000 1.963 120 c HN 0.580 nan 8.230 nan 0.000 0.501 121 T N -3.168 111.311 114.554 -0.124 0.000 3.054 121 T HA 0.187 4.539 4.350 0.003 0.000 0.255 121 T C -0.149 174.500 174.700 -0.086 0.000 1.035 121 T CA 0.190 62.236 62.100 -0.090 0.000 0.941 121 T CB 0.091 68.918 68.868 -0.070 0.000 1.026 121 T HN 0.380 nan 8.240 nan 0.000 0.533 125 D N 1.957 122.325 120.400 -0.053 0.000 2.494 125 D HA 0.261 4.903 4.640 0.003 0.000 0.217 125 D C 0.547 176.807 176.300 -0.067 0.000 1.153 125 D CA -0.062 53.909 54.000 -0.049 0.000 0.954 125 D CB 2.031 42.810 40.800 -0.035 0.000 1.034 125 D HN 0.256 nan 8.370 nan 0.000 0.518 126 V N 4.770 124.642 119.914 -0.069 0.000 2.800 126 V HA -0.117 4.005 4.120 0.003 0.000 0.299 126 V C -0.530 175.522 176.094 -0.069 0.000 1.151 126 V CA -0.055 62.197 62.300 -0.081 0.000 1.297 126 V CB 0.120 31.900 31.823 -0.072 0.000 0.835 126 V HN 0.488 nan 8.190 nan 0.000 0.484 127 P HA 0.132 nan 4.420 nan 0.000 0.251 127 P C 0.015 177.362 177.300 0.078 0.000 1.223 127 P CA 0.179 63.258 63.100 -0.035 0.000 0.796 127 P CB 0.375 31.939 31.700 -0.226 0.000 1.068 128 c N 0.143 118.767 118.600 0.041 0.000 2.707 128 c HA 0.360 4.932 4.570 0.003 0.000 0.313 128 c C 2.168 176.262 174.090 0.006 0.000 1.209 128 c CA -0.024 56.350 56.329 0.075 0.000 1.635 128 c CB 1.654 44.227 42.510 0.105 0.000 2.206 128 c HN 0.210 nan 8.230 nan 0.000 0.485 129 S N 0.330 116.049 115.700 0.032 0.000 2.402 129 S HA -0.098 4.374 4.470 0.003 0.000 0.229 129 S C 0.981 175.410 174.600 -0.286 0.000 1.021 129 S CA 1.250 59.422 58.200 -0.046 0.000 0.974 129 S CB -0.267 62.999 63.200 0.111 0.000 0.800 129 S HN 0.901 nan 8.310 nan 0.000 0.484 130 H N -0.744 118.172 119.070 -0.257 0.000 4.643 130 H HA 0.397 4.955 4.556 0.003 0.000 0.109 130 H C -0.722 174.302 175.328 -0.508 0.000 1.249 130 H CA -0.413 55.309 56.048 -0.543 0.000 0.820 130 H CB -0.111 29.174 29.762 -0.795 0.000 1.474 130 H HN 0.314 nan 8.280 nan 0.000 0.233 131 F N 1.220 121.233 119.950 0.106 0.000 2.420 131 F HA 0.298 4.827 4.527 0.003 0.000 0.342 131 F C 0.302 176.103 175.800 0.002 0.000 1.113 131 F CA -0.832 57.184 58.000 0.026 0.000 1.059 131 F CB 1.057 40.066 39.000 0.016 0.000 1.128 131 F HN 0.152 nan 8.300 nan 0.000 0.475 132 c N 5.143 123.830 118.600 0.144 0.000 2.355 132 c HA 0.529 5.101 4.570 0.003 0.000 0.332 132 c C -0.555 173.487 174.090 -0.079 0.000 1.255 132 c CA -0.608 55.742 56.329 0.035 0.000 1.792 132 c CB -0.225 42.275 42.510 -0.017 0.000 2.300 132 c HN 0.809 nan 8.230 nan 0.000 0.515 133 N N 4.533 123.070 118.700 -0.270 0.000 2.524 133 N HA 0.169 4.911 4.740 0.003 0.000 0.261 133 N C -1.212 174.127 175.510 -0.284 0.000 0.998 133 N CA -0.196 52.561 53.050 -0.488 0.000 0.915 133 N CB 1.326 38.964 38.487 -1.416 0.000 1.187 133 N HN 0.772 nan 8.380 nan 0.000 0.507 134 N N 2.276 120.916 118.700 -0.100 0.000 2.525 134 N HA 0.332 5.074 4.740 0.003 0.000 0.271 134 N C -1.009 174.578 175.510 0.128 0.000 1.194 134 N CA 0.008 53.042 53.050 -0.026 0.000 0.964 134 N CB 0.476 38.929 38.487 -0.057 0.000 1.126 134 N HN 0.385 nan 8.380 nan 0.000 0.452 135 F N 0.454 120.441 119.950 0.062 0.000 2.692 135 F HA 0.587 5.116 4.527 0.003 0.000 0.320 135 F C -0.738 175.093 175.800 0.051 0.000 1.123 135 F CA -1.311 56.742 58.000 0.087 0.000 0.961 135 F CB 0.591 39.693 39.000 0.171 0.000 1.383 135 F HN 0.191 nan 8.300 nan 0.000 0.483 136 I N 2.047 122.843 120.570 0.377 0.000 2.494 136 I HA 0.353 4.525 4.170 0.003 0.000 0.289 136 I C 1.096 177.298 176.117 0.142 0.000 1.106 136 I CA 1.167 62.589 61.300 0.203 0.000 1.369 136 I CB 0.191 38.361 38.000 0.283 0.000 1.410 136 I HN 1.091 nan 8.210 nan 0.000 0.523 137 G N 4.038 112.631 108.800 -0.344 0.000 2.213 137 G HA2 -0.142 3.820 3.960 0.003 0.000 0.236 137 G HA3 -0.142 3.820 3.960 0.003 0.000 0.236 137 G C 0.287 174.918 174.900 -0.448 0.000 0.991 137 G CA -0.229 44.586 45.100 -0.476 0.000 0.629 137 G HN 1.081 nan 8.290 nan 0.000 0.517 138 G N -1.143 107.108 108.800 -0.915 0.000 2.588 138 G HA2 0.858 4.820 3.960 0.003 0.000 0.281 138 G HA3 0.858 4.820 3.960 0.003 0.000 0.281 138 G C -1.058 173.119 174.900 -1.206 0.000 1.223 138 G CA 0.187 44.712 45.100 -0.958 0.000 0.871 138 G HN 1.789 nan 8.290 nan 0.000 0.492 139 Y N -1.531 118.252 120.300 -0.861 0.000 2.677 139 Y HA 0.776 5.328 4.550 0.003 0.000 0.334 139 Y C -1.548 174.513 175.900 0.269 0.000 1.196 139 Y CA -2.347 55.577 58.100 -0.294 0.000 1.059 139 Y CB 0.965 39.292 38.460 -0.222 0.000 1.315 139 Y HN 1.231 nan 8.280 nan 0.000 0.455 140 F N -0.822 119.277 119.950 0.248 0.000 2.613 140 F HA 0.861 5.390 4.527 0.003 0.000 0.310 140 F C -1.434 174.501 175.800 0.225 0.000 1.085 140 F CA -1.655 56.422 58.000 0.129 0.000 0.945 140 F CB 1.061 40.161 39.000 0.166 0.000 1.298 140 F HN 0.739 nan 8.300 nan 0.000 0.455 141 c N 1.859 120.681 118.600 0.370 0.000 2.366 141 c HA 0.878 5.450 4.570 0.003 0.000 0.345 141 c C 0.135 174.441 174.090 0.361 0.000 1.209 141 c CA -0.159 56.341 56.329 0.285 0.000 2.050 141 c CB 0.869 43.519 42.510 0.233 0.000 2.359 141 c HN 0.997 nan 8.230 nan 0.000 0.527 142 S N 0.606 116.487 115.700 0.303 0.000 2.697 142 S HA 0.849 5.321 4.470 0.003 0.000 0.289 142 S C -1.042 173.711 174.600 0.255 0.000 1.149 142 S CA -0.611 57.778 58.200 0.315 0.000 0.850 142 S CB 0.917 64.344 63.200 0.379 0.000 1.151 142 S HN 0.811 nan 8.310 nan 0.000 0.491 143 c N 1.954 120.675 118.600 0.201 0.000 2.779 143 c HA 0.814 5.386 4.570 0.003 0.000 0.314 143 c C -2.345 171.826 174.090 0.134 0.000 1.231 143 c CA -1.219 55.118 56.329 0.014 0.000 1.652 143 c CB 1.329 43.773 42.510 -0.110 0.000 2.198 143 c HN 0.856 nan 8.230 nan 0.000 0.483 144 P HA 0.290 nan 4.420 nan 0.000 0.274 144 P C -2.785 174.581 177.300 0.110 0.000 1.246 144 P CA -0.962 62.205 63.100 0.112 0.000 0.795 144 P CB -0.585 31.058 31.700 -0.095 0.000 1.006 145 P HA -0.027 nan 4.420 nan 0.000 0.266 145 P C 0.090 177.521 177.300 0.219 0.000 1.193 145 P CA 0.725 63.913 63.100 0.146 0.000 0.770 145 P CB -0.111 31.653 31.700 0.106 0.000 0.836 146 E N -1.976 118.322 120.200 0.163 0.000 3.496 146 E HA -0.254 4.098 4.350 0.003 0.000 0.300 146 E C -0.655 175.992 176.600 0.079 0.000 0.877 146 E CA 0.821 57.290 56.400 0.116 0.000 1.050 146 E CB -1.688 28.057 29.700 0.075 0.000 1.532 146 E HN 0.456 nan 8.360 nan 0.000 0.447 147 Y N -0.127 120.157 120.300 -0.027 0.000 2.485 147 Y HA 0.547 5.099 4.550 0.003 0.000 0.345 147 Y C 0.162 176.004 175.900 -0.096 0.000 0.998 147 Y CA -1.166 56.842 58.100 -0.155 0.000 1.059 147 Y CB 1.036 39.316 38.460 -0.301 0.000 1.234 147 Y HN 0.035 nan 8.280 nan 0.000 0.461 148 F N 1.076 121.021 119.950 -0.009 0.000 2.556 148 F HA 0.732 5.261 4.527 0.003 0.000 0.327 148 F C -1.472 174.261 175.800 -0.112 0.000 1.059 148 F CA -1.645 56.325 58.000 -0.050 0.000 0.953 148 F CB 0.708 39.664 39.000 -0.074 0.000 1.227 148 F HN 0.245 nan 8.300 nan 0.000 0.478 149 L N 4.017 125.310 121.223 0.118 0.000 2.290 149 L HA 0.331 4.673 4.340 0.003 0.000 0.284 149 L C 0.089 177.077 176.870 0.197 0.000 1.078 149 L CA -0.022 54.851 54.840 0.055 0.000 0.815 149 L CB -0.238 41.890 42.059 0.115 0.000 1.162 149 L HN 0.586 nan 8.230 nan 0.000 0.435 150 H N 3.413 122.588 119.070 0.176 0.000 2.745 150 H HA 0.027 4.585 4.556 0.003 0.000 0.373 150 H C 0.424 175.854 175.328 0.170 0.000 1.226 150 H CA 0.394 56.586 56.048 0.241 0.000 1.435 150 H CB 0.721 30.571 29.762 0.148 0.000 1.461 150 H HN 0.668 nan 8.280 nan 0.000 0.616 151 D N 0.569 121.149 120.400 0.300 0.000 2.309 151 D HA -0.134 4.508 4.640 0.003 0.000 0.212 151 D C 0.965 177.344 176.300 0.133 0.000 0.968 151 D CA 0.974 55.075 54.000 0.168 0.000 0.882 151 D CB -0.004 40.868 40.800 0.120 0.000 0.918 151 D HN 0.598 nan 8.370 nan 0.000 0.503 152 D N -0.068 120.420 120.400 0.147 0.000 2.378 152 D HA -0.150 4.492 4.640 0.003 0.000 0.227 152 D C 1.203 177.570 176.300 0.113 0.000 1.012 152 D CA 0.152 54.217 54.000 0.107 0.000 0.905 152 D CB -0.357 40.497 40.800 0.090 0.000 0.895 152 D HN 0.120 nan 8.370 nan 0.000 0.532 153 M N -1.990 117.690 119.600 0.134 0.000 2.908 153 M HA -0.247 4.235 4.480 0.003 0.000 0.191 153 M C 0.183 176.565 176.300 0.136 0.000 0.619 153 M CA 1.118 56.491 55.300 0.122 0.000 0.709 153 M CB -0.795 31.856 32.600 0.084 0.000 2.554 153 M HN 0.088 nan 8.290 nan 0.000 0.356 154 K N -0.754 119.733 120.400 0.145 0.000 2.511 154 K HA 0.359 4.681 4.320 0.003 0.000 0.206 154 K C -0.007 176.679 176.600 0.143 0.000 1.333 154 K CA 0.598 56.974 56.287 0.149 0.000 0.957 154 K CB 0.393 32.976 32.500 0.139 0.000 1.172 154 K HN 0.462 nan 8.250 nan 0.000 0.547 155 N N 0.161 118.960 118.700 0.165 0.000 2.405 155 N HA 0.282 5.024 4.740 0.003 0.000 0.299 155 N C -0.999 174.577 175.510 0.110 0.000 1.075 155 N CA -0.439 52.723 53.050 0.187 0.000 0.884 155 N CB 1.621 40.257 38.487 0.250 0.000 1.194 155 N HN -0.066 nan 8.380 nan 0.000 0.491 156 c N 1.052 119.657 118.600 0.008 0.000 2.365 156 c HA 0.937 5.509 4.570 0.003 0.000 0.349 156 c C 1.010 174.871 174.090 -0.382 0.000 1.191 156 c CA -0.396 55.758 56.329 -0.293 0.000 2.114 156 c CB 0.426 42.671 42.510 -0.442 0.000 2.367 156 c HN 0.841 nan 8.230 nan 0.000 0.530 157 G N 0.061 108.290 108.800 -0.952 0.000 2.687 157 G HA2 0.761 4.723 3.960 0.003 0.000 0.291 157 G HA3 0.761 4.723 3.960 0.003 0.000 0.291 157 G C -1.247 172.991 174.900 -1.103 0.000 1.420 157 G CA -0.139 44.452 45.100 -0.848 0.000 0.796 157 G HN 1.231 nan 8.290 nan 0.000 0.485 158 V N -2.027 117.616 119.914 -0.452 0.000 3.040 158 V HA 0.749 4.871 4.120 0.003 0.000 0.312 158 V C -0.497 175.753 176.094 0.259 0.000 1.115 158 V CA -1.401 60.837 62.300 -0.105 0.000 0.998 158 V CB 1.743 33.358 31.823 -0.346 0.000 1.042 158 V HN 0.591 nan 8.190 nan 0.000 0.433 159 N N 0.000 118.853 118.700 0.256 0.000 1.763 159 N HA 0.000 4.742 4.740 0.003 0.000 0.220 159 N CA 0.000 53.138 53.050 0.146 0.000 0.885 159 N CB 0.000 38.512 38.487 0.042 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667