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 1yn7_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.087 177.300 -0.354 0.000 1.155 2 P CA 0.000 62.896 63.100 -0.339 0.000 0.800 2 P CB 0.000 31.523 31.700 -0.294 0.000 0.726 3 H N 2.204 121.111 119.070 -0.272 0.000 2.757 3 H HA 0.522 5.103 4.556 0.041 0.000 0.370 3 H C 0.774 176.026 175.328 -0.127 0.000 1.172 3 H CA 1.297 57.212 56.048 -0.221 0.000 1.426 3 H CB 1.497 31.056 29.762 -0.338 0.000 1.438 3 H HN 0.369 nan 8.280 nan 0.000 0.612 4 S N 1.242 116.985 115.700 0.072 0.000 2.615 4 S HA 0.502 4.999 4.470 0.044 0.000 0.268 4 S C -0.872 173.798 174.600 0.116 0.000 1.146 4 S CA -1.106 57.141 58.200 0.078 0.000 0.818 4 S CB 2.363 65.586 63.200 0.038 0.000 1.111 4 S HN 0.609 nan 8.310 nan 0.000 0.465 5 M N 1.359 121.065 119.600 0.175 0.000 2.446 5 M HA 0.718 5.224 4.480 0.044 0.000 0.294 5 M C -1.798 174.691 176.300 0.316 0.000 1.158 5 M CA -0.332 55.117 55.300 0.247 0.000 0.899 5 M CB 1.784 34.586 32.600 0.336 0.000 1.687 5 M HN 0.839 nan 8.290 nan 0.000 0.455 6 R N 2.964 123.679 120.500 0.358 0.000 2.668 6 R HA 0.424 4.791 4.340 0.044 0.000 0.272 6 R C -2.252 174.334 176.300 0.477 0.000 1.019 6 R CA -0.612 55.769 56.100 0.468 0.000 0.894 6 R CB 2.048 32.670 30.300 0.536 0.000 1.228 6 R HN 0.786 nan 8.270 nan 0.000 0.460 7 Y N 1.297 121.935 120.300 0.563 0.000 2.331 7 Y HA 0.449 5.027 4.550 0.046 0.000 0.334 7 Y C -0.470 175.775 175.900 0.575 0.000 0.960 7 Y CA -0.594 57.813 58.100 0.512 0.000 1.130 7 Y CB 1.473 40.125 38.460 0.320 0.000 1.164 7 Y HN 0.338 nan 8.280 nan 0.000 0.458 8 F N 2.722 122.862 119.950 0.317 0.000 2.332 8 F HA 0.400 4.955 4.527 0.047 0.000 0.368 8 F C 0.099 175.975 175.800 0.126 0.000 1.110 8 F CA -1.432 56.695 58.000 0.211 0.000 1.087 8 F CB 0.938 40.082 39.000 0.240 0.000 1.235 8 F HN 0.403 nan 8.300 nan 0.000 0.470 9 E N 1.391 121.709 120.200 0.196 0.000 2.191 9 E HA 0.649 5.025 4.350 0.044 0.000 0.274 9 E C -0.736 175.817 176.600 -0.078 0.000 0.948 9 E CA -0.773 55.619 56.400 -0.012 0.000 0.802 9 E CB 1.994 31.727 29.700 0.055 0.000 1.137 9 E HN 0.365 nan 8.360 nan 0.000 0.397 10 T N 1.132 115.534 114.554 -0.253 0.000 2.921 10 T HA 0.597 4.973 4.350 0.044 0.000 0.297 10 T C -1.239 173.345 174.700 -0.194 0.000 1.013 10 T CA -0.692 61.328 62.100 -0.133 0.000 0.990 10 T CB 1.483 70.325 68.868 -0.042 0.000 1.023 10 T HN 0.494 nan 8.240 nan 0.000 0.447 11 A N 2.667 125.455 122.820 -0.053 0.000 2.343 11 A HA 0.804 5.150 4.320 0.044 0.000 0.308 11 A C -0.870 176.800 177.584 0.143 0.000 1.092 11 A CA -0.634 51.445 52.037 0.070 0.000 0.751 11 A CB 1.076 20.179 19.000 0.171 0.000 1.203 11 A HN 0.668 nan 8.150 nan 0.000 0.452 12 V N 2.830 122.814 119.914 0.117 0.000 2.444 12 V HA 0.454 4.600 4.120 0.044 0.000 0.294 12 V C 0.597 176.756 176.094 0.108 0.000 1.022 12 V CA -0.424 61.937 62.300 0.101 0.000 0.850 12 V CB 1.650 33.504 31.823 0.052 0.000 0.992 12 V HN 1.089 nan 8.190 nan 0.000 0.426 13 S N 5.798 121.574 115.700 0.128 0.000 2.564 13 S HA 0.434 4.930 4.470 0.044 0.000 0.278 13 S C -0.051 174.593 174.600 0.073 0.000 1.333 13 S CA -0.569 57.703 58.200 0.121 0.000 1.048 13 S CB 0.452 63.757 63.200 0.174 0.000 0.900 13 S HN 0.701 nan 8.310 nan 0.000 0.505 14 R N 2.566 123.104 120.500 0.063 0.000 2.275 14 R HA 0.352 4.719 4.340 0.044 0.000 0.326 14 R C -2.924 173.399 176.300 0.039 0.000 0.973 14 R CA -2.035 54.089 56.100 0.039 0.000 0.854 14 R CB 0.701 31.022 30.300 0.036 0.000 1.156 14 R HN 0.452 nan 8.270 nan 0.000 0.487 15 P HA -0.135 nan 4.420 nan 0.000 0.261 15 P C 0.940 178.256 177.300 0.027 0.000 1.165 15 P CA 1.393 64.513 63.100 0.032 0.000 0.759 15 P CB 0.598 32.308 31.700 0.017 0.000 0.772 16 G N 2.125 110.943 108.800 0.030 0.000 2.363 16 G HA2 -0.257 3.729 3.960 0.044 0.000 0.238 16 G HA3 -0.257 3.729 3.960 0.044 0.000 0.238 16 G C 0.043 174.956 174.900 0.022 0.000 1.062 16 G CA -0.147 44.966 45.100 0.022 0.000 0.629 16 G HN 0.481 nan 8.290 nan 0.000 0.514 17 L N 0.443 121.682 121.223 0.026 0.000 2.399 17 L HA 0.577 4.943 4.340 0.044 0.000 0.266 17 L C 1.615 178.504 176.870 0.031 0.000 1.114 17 L CA -0.254 54.602 54.840 0.026 0.000 0.804 17 L CB 1.286 43.362 42.059 0.028 0.000 1.146 17 L HN 0.221 nan 8.230 nan 0.000 0.451 18 E N 0.897 121.113 120.200 0.027 0.000 2.051 18 E HA -0.071 4.305 4.350 0.044 0.000 0.189 18 E C 0.113 176.735 176.600 0.037 0.000 0.979 18 E CA 1.126 57.541 56.400 0.027 0.000 0.803 18 E CB 0.338 30.050 29.700 0.020 0.000 0.761 18 E HN 0.385 nan 8.360 nan 0.000 0.451 19 E N 2.082 122.308 120.200 0.043 0.000 2.259 19 E HA 0.218 4.594 4.350 0.044 0.000 0.281 19 E C -2.094 174.550 176.600 0.073 0.000 1.027 19 E CA -2.140 54.295 56.400 0.058 0.000 0.838 19 E CB 1.074 30.808 29.700 0.057 0.000 1.066 19 E HN 0.292 nan 8.360 nan 0.000 0.401 20 P HA 0.261 nan 4.420 nan 0.000 0.281 20 P C -0.371 177.004 177.300 0.125 0.000 1.264 20 P CA -0.657 62.511 63.100 0.114 0.000 0.824 20 P CB 1.311 33.102 31.700 0.152 0.000 1.092 21 R N 1.123 121.690 120.500 0.111 0.000 2.390 21 R HA 0.279 4.645 4.340 0.044 0.000 0.291 21 R C -1.274 175.123 176.300 0.162 0.000 1.070 21 R CA -0.354 55.812 56.100 0.111 0.000 1.014 21 R CB 0.141 30.476 30.300 0.057 0.000 1.007 21 R HN 0.536 nan 8.270 nan 0.000 0.466 22 Y N 5.173 125.493 120.300 0.034 0.000 2.361 22 Y HA 0.503 5.080 4.550 0.045 0.000 0.337 22 Y C -1.343 174.590 175.900 0.054 0.000 0.965 22 Y CA -0.880 57.221 58.100 0.003 0.000 1.091 22 Y CB 1.139 39.609 38.460 0.017 0.000 1.182 22 Y HN 0.484 nan 8.280 nan 0.000 0.450 23 I N 4.976 125.198 120.570 -0.581 0.000 2.533 23 I HA 0.405 4.602 4.170 0.044 0.000 0.290 23 I C -0.860 174.861 176.117 -0.660 0.000 1.056 23 I CA -0.790 60.237 61.300 -0.454 0.000 1.057 23 I CB 2.189 40.067 38.000 -0.204 0.000 1.240 23 I HN 0.573 nan 8.210 nan 0.000 0.423 24 S N 5.478 120.912 115.700 -0.443 0.000 2.561 24 S HA 0.770 5.266 4.470 0.044 0.000 0.303 24 S C -1.105 173.514 174.600 0.031 0.000 1.110 24 S CA -0.444 57.641 58.200 -0.192 0.000 1.034 24 S CB 1.376 64.521 63.200 -0.091 0.000 1.010 24 S HN 0.317 nan 8.310 nan 0.000 0.482 25 V N 3.934 123.906 119.914 0.097 0.000 2.531 25 V HA 0.739 4.885 4.120 0.044 0.000 0.301 25 V C 0.731 176.701 176.094 -0.206 0.000 1.034 25 V CA -0.624 61.622 62.300 -0.089 0.000 0.865 25 V CB 1.553 33.263 31.823 -0.188 0.000 0.995 25 V HN 0.967 nan 8.190 nan 0.000 0.424 26 G N 3.012 111.489 108.800 -0.539 0.000 2.371 26 G HA2 0.679 4.665 3.960 0.044 0.000 0.326 26 G HA3 0.679 4.665 3.960 0.044 0.000 0.326 26 G C -1.622 173.038 174.900 -0.400 0.000 1.127 26 G CA -0.289 44.306 45.100 -0.842 0.000 0.885 26 G HN 0.484 nan 8.290 nan 0.000 0.477 27 Y N 0.036 120.433 120.300 0.162 0.000 2.512 27 Y HA 0.568 5.143 4.550 0.041 0.000 0.348 27 Y C -0.206 175.753 175.900 0.099 0.000 0.990 27 Y CA -1.009 57.223 58.100 0.221 0.000 1.033 27 Y CB 2.809 41.253 38.460 -0.026 0.000 1.259 27 Y HN 0.358 nan 8.280 nan 0.000 0.461 28 V N 2.272 122.271 119.914 0.142 0.000 2.443 28 V HA 0.268 4.414 4.120 0.044 0.000 0.293 28 V C -0.976 175.186 176.094 0.113 0.000 1.021 28 V CA -1.160 61.133 62.300 -0.012 0.000 0.848 28 V CB 1.372 33.045 31.823 -0.251 0.000 0.998 28 V HN 0.894 nan 8.190 nan 0.000 0.424 29 D N 4.612 125.072 120.400 0.100 0.000 2.689 29 D HA -0.191 4.476 4.640 0.044 0.000 0.237 29 D C 0.864 177.228 176.300 0.107 0.000 1.148 29 D CA 1.236 55.291 54.000 0.091 0.000 0.656 29 D CB -0.904 39.971 40.800 0.125 0.000 1.050 29 D HN 0.826 nan 8.370 nan 0.000 0.426 30 N N -2.714 116.044 118.700 0.096 0.000 2.778 30 N HA -0.272 4.495 4.740 0.044 0.000 0.249 30 N C 0.173 175.847 175.510 0.274 0.000 1.069 30 N CA 1.448 54.541 53.050 0.071 0.000 0.831 30 N CB -0.673 37.798 38.487 -0.027 0.000 1.142 30 N HN 0.454 nan 8.380 nan 0.000 0.573 31 K N 2.307 122.919 120.400 0.353 0.000 2.240 31 K HA 0.277 4.623 4.320 0.044 0.000 0.271 31 K C -0.234 176.582 176.600 0.359 0.000 1.018 31 K CA -0.434 56.084 56.287 0.385 0.000 0.874 31 K CB 0.872 33.602 32.500 0.383 0.000 1.098 31 K HN 0.158 nan 8.250 nan 0.000 0.458 32 E N 4.156 124.482 120.200 0.211 0.000 2.415 32 E HA -0.020 4.356 4.350 0.044 0.000 0.260 32 E C -0.280 176.334 176.600 0.023 0.000 1.016 32 E CA 0.061 56.368 56.400 -0.155 0.000 0.924 32 E CB 0.226 29.775 29.700 -0.253 0.000 0.961 32 E HN 0.651 nan 8.360 nan 0.000 0.459 33 F N 3.905 123.694 119.950 -0.269 0.000 2.789 33 F HA 0.252 4.804 4.527 0.042 0.000 0.320 33 F C -0.418 175.251 175.800 -0.218 0.000 1.079 33 F CA -0.295 57.528 58.000 -0.296 0.000 1.205 33 F CB 0.082 38.888 39.000 -0.324 0.000 1.046 33 F HN 0.133 nan 8.300 nan 0.000 0.586 34 V N -0.704 118.783 119.914 -0.711 0.000 3.147 34 V HA 0.752 4.898 4.120 0.044 0.000 0.306 34 V C -1.057 174.932 176.094 -0.176 0.000 1.209 34 V CA -1.203 60.876 62.300 -0.369 0.000 1.023 34 V CB 1.980 33.551 31.823 -0.419 0.000 1.059 34 V HN 0.495 nan 8.190 nan 0.000 0.435 35 R N 1.726 122.274 120.500 0.080 0.000 2.594 35 R HA 0.678 5.045 4.340 0.044 0.000 0.265 35 R C -2.692 173.616 176.300 0.013 0.000 1.070 35 R CA -0.514 55.599 56.100 0.022 0.000 0.909 35 R CB 2.349 32.587 30.300 -0.103 0.000 1.243 35 R HN 0.956 nan 8.270 nan 0.000 0.455 36 F N 3.215 122.960 119.950 -0.341 0.000 2.547 36 F HA 0.489 5.041 4.527 0.043 0.000 0.316 36 F C -1.504 174.107 175.800 -0.314 0.000 1.121 36 F CA -0.619 57.090 58.000 -0.485 0.000 0.911 36 F CB 1.967 40.335 39.000 -1.053 0.000 1.179 36 F HN 0.480 nan 8.300 nan 0.000 0.443 37 D N 2.934 122.915 120.400 -0.698 0.000 2.686 37 D HA 0.161 4.828 4.640 0.044 0.000 0.249 37 D C 0.489 176.499 176.300 -0.484 0.000 1.260 37 D CA -0.001 53.765 54.000 -0.389 0.000 0.910 37 D CB 2.150 42.792 40.800 -0.263 0.000 1.323 37 D HN 0.576 nan 8.370 nan 0.000 0.561 38 S N 2.385 118.016 115.700 -0.115 0.000 2.469 38 S HA -0.167 4.329 4.470 0.044 0.000 0.238 38 S C 1.144 175.708 174.600 -0.060 0.000 0.998 38 S CA 0.808 59.012 58.200 0.007 0.000 0.957 38 S CB 0.114 63.458 63.200 0.240 0.000 0.764 38 S HN 0.367 nan 8.310 nan 0.000 0.514 39 D N 2.064 122.414 120.400 -0.084 0.000 2.347 39 D HA 0.363 5.029 4.640 0.044 0.000 0.215 39 D C 0.930 177.171 176.300 -0.097 0.000 0.976 39 D CA 0.645 54.604 54.000 -0.070 0.000 0.884 39 D CB -0.170 40.595 40.800 -0.059 0.000 0.915 39 D HN 0.636 nan 8.370 nan 0.000 0.526 40 A N 0.218 122.945 122.820 -0.156 0.000 2.406 40 A HA 0.413 4.759 4.320 0.044 0.000 0.243 40 A C 1.649 179.164 177.584 -0.114 0.000 1.082 40 A CA 0.537 52.482 52.037 -0.153 0.000 0.786 40 A CB 0.066 18.935 19.000 -0.219 0.000 1.029 40 A HN 0.221 nan 8.150 nan 0.000 0.495 41 E N 0.521 120.666 120.200 -0.092 0.000 2.153 41 E HA -0.142 4.235 4.350 0.044 0.000 0.194 41 E C 0.771 177.332 176.600 -0.064 0.000 0.988 41 E CA 1.595 57.956 56.400 -0.065 0.000 0.811 41 E CB -0.215 29.451 29.700 -0.056 0.000 0.746 41 E HN 0.624 nan 8.360 nan 0.000 0.466 42 N N 0.441 119.089 118.700 -0.088 0.000 2.750 42 N HA 0.224 4.990 4.740 0.044 0.000 0.253 42 N C -3.070 172.364 175.510 -0.126 0.000 1.408 42 N CA -1.603 51.402 53.050 -0.075 0.000 0.780 42 N CB 1.466 39.920 38.487 -0.055 0.000 1.191 42 N HN -0.022 nan 8.380 nan 0.000 0.511 43 P HA -0.023 nan 4.420 nan 0.000 0.257 43 P C -0.490 176.669 177.300 -0.236 0.000 1.162 43 P CA 0.738 63.613 63.100 -0.375 0.000 0.762 43 P CB 0.383 31.973 31.700 -0.183 0.000 0.753 44 R N 2.857 123.104 120.500 -0.422 0.000 2.664 44 R HA 0.234 4.600 4.340 0.044 0.000 0.260 44 R C -1.186 175.173 176.300 0.098 0.000 1.062 44 R CA -0.763 55.365 56.100 0.047 0.000 0.902 44 R CB 0.794 31.127 30.300 0.056 0.000 1.258 44 R HN 0.224 nan 8.270 nan 0.000 0.465 45 Y N 1.887 122.451 120.300 0.439 0.000 2.497 45 Y HA 0.129 4.705 4.550 0.043 0.000 0.334 45 Y C 0.410 176.442 175.900 0.220 0.000 1.199 45 Y CA 1.045 59.393 58.100 0.414 0.000 1.425 45 Y CB 0.789 39.539 38.460 0.484 0.000 1.291 45 Y HN 0.363 nan 8.280 nan 0.000 0.562 46 E N 4.353 124.693 120.200 0.232 0.000 2.383 46 E HA 0.327 4.703 4.350 0.044 0.000 0.275 46 E C -2.790 173.675 176.600 -0.226 0.000 0.918 46 E CA -2.454 53.803 56.400 -0.237 0.000 0.764 46 E CB 2.034 31.595 29.700 -0.231 0.000 1.252 46 E HN 0.283 nan 8.360 nan 0.000 0.449 47 P HA 0.079 nan 4.420 nan 0.000 0.268 47 P C -0.057 177.130 177.300 -0.188 0.000 1.205 47 P CA -0.122 62.851 63.100 -0.212 0.000 0.771 47 P CB 0.588 32.122 31.700 -0.277 0.000 0.858 48 R N 0.979 121.373 120.500 -0.177 0.000 2.549 48 R HA 0.559 4.925 4.340 0.044 0.000 0.361 48 R C -0.221 175.968 176.300 -0.184 0.000 0.969 48 R CA -0.190 55.808 56.100 -0.170 0.000 1.158 48 R CB 0.581 30.780 30.300 -0.167 0.000 1.456 48 R HN 0.496 nan 8.270 nan 0.000 0.540 49 A N 1.345 123.995 122.820 -0.283 0.000 2.574 49 A HA 0.591 4.938 4.320 0.044 0.000 0.297 49 A C -2.148 175.154 177.584 -0.470 0.000 1.062 49 A CA -1.108 50.693 52.037 -0.394 0.000 0.686 49 A CB 1.952 20.585 19.000 -0.612 0.000 1.285 49 A HN -0.169 nan 8.150 nan 0.000 0.403 50 P HA -0.180 nan 4.420 nan 0.000 0.212 50 P C 1.406 178.636 177.300 -0.117 0.000 1.178 50 P CA 2.002 65.013 63.100 -0.149 0.000 0.915 50 P CB -0.357 31.341 31.700 -0.003 0.000 0.788 51 W N -1.079 120.266 121.300 0.075 0.000 2.662 51 W HA -0.016 4.665 4.660 0.035 0.000 0.249 51 W C 0.968 177.564 176.519 0.129 0.000 1.251 51 W CA 0.145 57.544 57.345 0.089 0.000 1.277 51 W CB -1.591 27.917 29.460 0.079 0.000 1.140 51 W HN -0.073 nan 8.180 nan 0.000 0.645 52 M N 1.095 120.580 119.600 -0.191 0.000 2.495 52 M HA 0.003 4.509 4.480 0.044 0.000 0.237 52 M C 1.606 178.025 176.300 0.197 0.000 1.131 52 M CA 0.680 55.978 55.300 -0.002 0.000 1.032 52 M CB -0.539 31.997 32.600 -0.106 0.000 1.513 52 M HN -0.052 nan 8.290 nan 0.000 0.488 53 E N 0.364 120.637 120.200 0.123 0.000 2.204 53 E HA -0.142 4.234 4.350 0.044 0.000 0.194 53 E C 1.827 178.538 176.600 0.185 0.000 0.989 53 E CA 0.662 57.148 56.400 0.144 0.000 0.824 53 E CB -0.086 29.657 29.700 0.071 0.000 0.756 53 E HN 0.481 nan 8.360 nan 0.000 0.477 54 Q N 0.951 120.858 119.800 0.179 0.000 2.062 54 Q HA -0.135 4.231 4.340 0.044 0.000 0.209 54 Q C 0.540 176.628 176.000 0.147 0.000 0.996 54 Q CA 0.989 56.888 55.803 0.160 0.000 0.859 54 Q CB -0.435 28.411 28.738 0.180 0.000 0.920 54 Q HN 0.314 nan 8.270 nan 0.000 0.415 55 E N 0.646 120.915 120.200 0.115 0.000 2.534 55 E HA 0.081 4.457 4.350 0.044 0.000 0.264 55 E C 0.375 177.095 176.600 0.201 0.000 0.981 55 E CA 0.458 56.866 56.400 0.013 0.000 0.948 55 E CB 0.035 29.433 29.700 -0.503 0.000 0.934 55 E HN 0.257 nan 8.360 nan 0.000 0.459 56 G N 2.239 111.146 108.800 0.177 0.000 2.557 56 G HA2 0.260 4.247 3.960 0.044 0.000 0.292 56 G HA3 0.260 4.247 3.960 0.044 0.000 0.292 56 G C -1.693 173.412 174.900 0.342 0.000 1.237 56 G CA -1.069 44.174 45.100 0.238 0.000 0.978 56 G HN 0.272 nan 8.290 nan 0.000 0.498 57 P HA -0.102 nan 4.420 nan 0.000 0.216 57 P C 1.868 179.345 177.300 0.295 0.000 1.150 57 P CA 1.392 64.715 63.100 0.372 0.000 0.837 57 P CB 0.196 32.035 31.700 0.231 0.000 0.786 58 E N -0.510 119.812 120.200 0.204 0.000 2.209 58 E HA -0.252 4.125 4.350 0.044 0.000 0.196 58 E C 1.948 178.613 176.600 0.107 0.000 0.993 58 E CA 1.379 57.865 56.400 0.144 0.000 0.819 58 E CB -1.501 28.273 29.700 0.124 0.000 0.745 58 E HN 0.348 nan 8.360 nan 0.000 0.477 59 Y N 0.527 120.800 120.300 -0.046 0.000 2.163 59 Y HA -0.159 4.418 4.550 0.045 0.000 0.288 59 Y C 1.944 177.654 175.900 -0.316 0.000 1.136 59 Y CA 1.989 59.943 58.100 -0.244 0.000 1.147 59 Y CB -0.625 37.588 38.460 -0.413 0.000 0.987 59 Y HN -0.034 nan 8.280 nan 0.000 0.509 60 W N 0.649 122.072 121.300 0.205 0.000 2.388 60 W HA -0.093 4.592 4.660 0.042 0.000 0.294 60 W C 2.439 178.990 176.519 0.054 0.000 1.212 60 W CA 1.254 58.672 57.345 0.120 0.000 1.271 60 W CB -0.545 29.038 29.460 0.205 0.000 1.126 60 W HN 0.154 nan 8.180 nan 0.000 0.535 61 E N 1.291 121.632 120.200 0.235 0.000 2.051 61 E HA -0.235 4.141 4.350 0.044 0.000 0.192 61 E C 2.163 178.799 176.600 0.060 0.000 0.991 61 E CA 1.708 58.201 56.400 0.155 0.000 0.799 61 E CB -0.350 29.427 29.700 0.129 0.000 0.748 61 E HN 0.175 nan 8.360 nan 0.000 0.449 62 R N -0.040 120.436 120.500 -0.041 0.000 2.081 62 R HA -0.132 4.235 4.340 0.044 0.000 0.235 62 R C 2.049 178.249 176.300 -0.166 0.000 1.131 62 R CA 1.596 57.630 56.100 -0.111 0.000 0.960 62 R CB -0.111 30.088 30.300 -0.167 0.000 0.856 62 R HN 0.145 nan 8.270 nan 0.000 0.436 63 E N -0.174 119.848 120.200 -0.296 0.000 2.110 63 E HA -0.128 4.248 4.350 0.044 0.000 0.193 63 E C 1.951 178.641 176.600 0.150 0.000 0.988 63 E CA 1.673 57.891 56.400 -0.303 0.000 0.804 63 E CB -0.332 28.948 29.700 -0.700 0.000 0.745 63 E HN 0.375 nan 8.360 nan 0.000 0.458 64 T N 1.921 116.637 114.554 0.269 0.000 2.788 64 T HA -0.136 4.240 4.350 0.044 0.000 0.268 64 T C 1.828 176.593 174.700 0.108 0.000 1.044 64 T CA 0.967 63.258 62.100 0.318 0.000 1.139 64 T CB -0.040 69.035 68.868 0.345 0.000 0.867 64 T HN 0.143 nan 8.240 nan 0.000 0.454 65 Q N 1.105 120.941 119.800 0.060 0.000 2.061 65 Q HA -0.098 4.268 4.340 0.044 0.000 0.204 65 Q C 2.406 178.382 176.000 -0.040 0.000 0.984 65 Q CA 1.287 57.097 55.803 0.011 0.000 0.846 65 Q CB -0.250 28.489 28.738 0.002 0.000 0.902 65 Q HN 0.549 nan 8.270 nan 0.000 0.421 66 K N 0.526 120.893 120.400 -0.055 0.000 2.063 66 K HA -0.142 4.204 4.320 0.044 0.000 0.208 66 K C 2.145 178.668 176.600 -0.128 0.000 1.048 66 K CA 1.238 57.474 56.287 -0.086 0.000 0.928 66 K CB -0.255 32.180 32.500 -0.109 0.000 0.713 66 K HN 0.148 nan 8.250 nan 0.000 0.442 67 A N 2.204 124.913 122.820 -0.184 0.000 1.908 67 A HA -0.214 4.132 4.320 0.044 0.000 0.218 67 A C 1.909 179.194 177.584 -0.499 0.000 1.181 67 A CA 1.589 53.322 52.037 -0.508 0.000 0.627 67 A CB -0.265 17.886 19.000 -1.415 0.000 0.818 67 A HN 0.127 nan 8.150 nan 0.000 0.445 68 K N -0.512 119.718 120.400 -0.282 0.000 2.097 68 K HA -0.117 4.229 4.320 0.044 0.000 0.206 68 K C 2.113 178.637 176.600 -0.127 0.000 1.049 68 K CA 1.335 57.536 56.287 -0.144 0.000 0.933 68 K CB -1.093 31.385 32.500 -0.036 0.000 0.717 68 K HN 0.477 nan 8.250 nan 0.000 0.442 69 G N 1.794 110.529 108.800 -0.109 0.000 2.421 69 G HA2 -0.250 3.736 3.960 0.044 0.000 0.216 69 G HA3 -0.250 3.736 3.960 0.044 0.000 0.216 69 G C 1.516 176.391 174.900 -0.041 0.000 1.171 69 G CA 0.315 45.382 45.100 -0.055 0.000 0.775 69 G HN 0.219 nan 8.290 nan 0.000 0.543 70 Q N 0.577 120.301 119.800 -0.128 0.000 2.096 70 Q HA -0.112 4.255 4.340 0.044 0.000 0.204 70 Q C 2.446 178.409 176.000 -0.061 0.000 0.982 70 Q CA 1.389 57.151 55.803 -0.069 0.000 0.850 70 Q CB -0.406 28.224 28.738 -0.180 0.000 0.901 70 Q HN 0.669 nan 8.270 nan 0.000 0.422 71 E N 0.311 120.273 120.200 -0.398 0.000 2.070 71 E HA -0.215 4.161 4.350 0.044 0.000 0.197 71 E C 2.044 178.669 176.600 0.042 0.000 1.004 71 E CA 1.028 57.268 56.400 -0.266 0.000 0.805 71 E CB 0.035 29.608 29.700 -0.210 0.000 0.744 71 E HN 0.326 nan 8.360 nan 0.000 0.451 72 Q N -0.159 119.668 119.800 0.044 0.000 2.084 72 Q HA -0.194 4.173 4.340 0.044 0.000 0.202 72 Q C 1.828 177.902 176.000 0.123 0.000 0.978 72 Q CA 1.257 57.102 55.803 0.070 0.000 0.844 72 Q CB -0.767 27.998 28.738 0.045 0.000 0.898 72 Q HN 0.461 nan 8.270 nan 0.000 0.426 73 W N 0.504 121.795 121.300 -0.014 0.000 2.335 73 W HA -0.198 4.489 4.660 0.044 0.000 0.311 73 W C 1.803 178.280 176.519 -0.069 0.000 1.213 73 W CA 1.418 58.728 57.345 -0.058 0.000 1.274 73 W CB -0.397 29.007 29.460 -0.093 0.000 1.148 73 W HN 0.064 nan 8.180 nan 0.000 0.498 74 F N 0.087 120.259 119.950 0.370 0.000 2.186 74 F HA -0.108 4.445 4.527 0.044 0.000 0.299 74 F C 2.685 178.522 175.800 0.062 0.000 1.090 74 F CA 2.058 60.225 58.000 0.278 0.000 1.307 74 F CB -0.982 38.220 39.000 0.337 0.000 1.019 74 F HN -0.192 nan 8.300 nan 0.000 0.489 75 R N 0.478 121.100 120.500 0.205 0.000 2.080 75 R HA -0.153 4.214 4.340 0.044 0.000 0.236 75 R C 2.090 178.370 176.300 -0.034 0.000 1.137 75 R CA 1.985 58.138 56.100 0.088 0.000 0.943 75 R CB -0.695 29.643 30.300 0.063 0.000 0.846 75 R HN 0.153 nan 8.270 nan 0.000 0.431 76 V N 0.587 120.431 119.914 -0.115 0.000 2.343 76 V HA -0.217 3.930 4.120 0.044 0.000 0.247 76 V C 2.338 178.236 176.094 -0.327 0.000 1.051 76 V CA 2.088 64.259 62.300 -0.214 0.000 1.036 76 V CB -0.344 31.327 31.823 -0.255 0.000 0.654 76 V HN 0.393 nan 8.190 nan 0.000 0.451 77 S N -0.111 115.318 115.700 -0.451 0.000 2.368 77 S HA -0.115 4.382 4.470 0.044 0.000 0.225 77 S C 1.918 176.292 174.600 -0.375 0.000 1.030 77 S CA 1.441 59.309 58.200 -0.553 0.000 0.999 77 S CB -0.346 62.383 63.200 -0.785 0.000 0.844 77 S HN 0.444 nan 8.310 nan 0.000 0.459 78 L N 1.206 122.324 121.223 -0.174 0.000 1.989 78 L HA -0.164 4.202 4.340 0.044 0.000 0.211 78 L C 2.808 179.578 176.870 -0.166 0.000 1.071 78 L CA 1.500 56.294 54.840 -0.077 0.000 0.749 78 L CB -0.453 41.661 42.059 0.091 0.000 0.890 78 L HN 0.268 nan 8.230 nan 0.000 0.431 79 R N 0.244 120.649 120.500 -0.159 0.000 2.080 79 R HA -0.207 4.159 4.340 0.044 0.000 0.236 79 R C 2.100 178.226 176.300 -0.289 0.000 1.137 79 R CA 2.114 58.110 56.100 -0.172 0.000 0.943 79 R CB -0.312 29.904 30.300 -0.140 0.000 0.846 79 R HN 0.406 nan 8.270 nan 0.000 0.431 80 N N 0.950 119.408 118.700 -0.404 0.000 2.104 80 N HA -0.179 4.587 4.740 0.044 0.000 0.190 80 N C 1.924 176.894 175.510 -0.899 0.000 1.024 80 N CA 1.294 53.965 53.050 -0.631 0.000 0.853 80 N CB -0.410 37.657 38.487 -0.701 0.000 1.008 80 N HN 0.264 nan 8.380 nan 0.000 0.424 81 L N 0.060 120.828 121.223 -0.759 0.000 2.131 81 L HA -0.134 4.233 4.340 0.044 0.000 0.210 81 L C 2.155 178.837 176.870 -0.313 0.000 1.092 81 L CA 0.427 54.859 54.840 -0.680 0.000 0.759 81 L CB -0.336 41.131 42.059 -0.987 0.000 0.903 81 L HN 0.121 nan 8.230 nan 0.000 0.435 82 L N -0.032 121.028 121.223 -0.272 0.000 2.042 82 L HA -0.132 4.234 4.340 0.044 0.000 0.210 82 L C 2.371 179.195 176.870 -0.075 0.000 1.076 82 L CA 2.110 56.862 54.840 -0.147 0.000 0.749 82 L CB -0.975 40.997 42.059 -0.145 0.000 0.893 82 L HN 0.180 nan 8.230 nan 0.000 0.432 83 G N -2.200 106.507 108.800 -0.154 0.000 2.403 83 G HA2 -0.264 3.722 3.960 0.044 0.000 0.216 83 G HA3 -0.264 3.722 3.960 0.044 0.000 0.216 83 G C 1.340 176.258 174.900 0.030 0.000 1.154 83 G CA 0.571 45.625 45.100 -0.077 0.000 0.784 83 G HN 0.344 nan 8.290 nan 0.000 0.538 84 Y N 0.086 120.295 120.300 -0.151 0.000 2.165 84 Y HA -0.065 4.511 4.550 0.044 0.000 0.286 84 Y C 2.187 177.896 175.900 -0.318 0.000 1.155 84 Y CA 0.208 58.142 58.100 -0.276 0.000 1.164 84 Y CB -0.885 37.325 38.460 -0.417 0.000 0.978 84 Y HN 0.324 nan 8.280 nan 0.000 0.513 85 Y N -0.227 120.147 120.300 0.124 0.000 2.466 85 Y HA 0.110 4.687 4.550 0.044 0.000 0.272 85 Y C 1.032 176.970 175.900 0.063 0.000 1.169 85 Y CA 0.124 58.286 58.100 0.103 0.000 1.285 85 Y CB -0.478 38.074 38.460 0.154 0.000 1.078 85 Y HN 0.206 nan 8.280 nan 0.000 0.523 86 N N 1.456 120.240 118.700 0.140 0.000 2.738 86 N HA -0.243 4.523 4.740 0.044 0.000 0.249 86 N C -0.752 174.817 175.510 0.098 0.000 1.047 86 N CA -0.047 53.056 53.050 0.088 0.000 0.707 86 N CB -0.634 37.896 38.487 0.071 0.000 0.937 86 N HN 0.515 nan 8.380 nan 0.000 0.545 87 Q N 0.398 120.253 119.800 0.091 0.000 2.226 87 Q HA 0.412 4.778 4.340 0.044 0.000 0.256 87 Q C -0.153 175.883 176.000 0.060 0.000 0.962 87 Q CA -0.547 55.304 55.803 0.080 0.000 0.887 87 Q CB 1.822 30.574 28.738 0.024 0.000 1.282 87 Q HN 0.315 nan 8.270 nan 0.000 0.449 88 S N 0.171 115.931 115.700 0.100 0.000 2.601 88 S HA 0.416 4.912 4.470 0.044 0.000 0.271 88 S C 0.213 174.898 174.600 0.141 0.000 1.305 88 S CA -0.133 58.123 58.200 0.092 0.000 1.022 88 S CB 0.980 64.229 63.200 0.082 0.000 0.940 88 S HN 0.695 nan 8.310 nan 0.000 0.525 89 A N 3.199 126.078 122.820 0.099 0.000 2.370 89 A HA 0.392 4.738 4.320 0.044 0.000 0.238 89 A C 1.513 179.156 177.584 0.100 0.000 1.289 89 A CA 0.293 52.401 52.037 0.117 0.000 0.885 89 A CB -0.735 18.305 19.000 0.066 0.000 0.961 89 A HN 0.993 nan 8.150 nan 0.000 0.499 90 G N -0.694 108.157 108.800 0.085 0.000 2.985 90 G HA2 0.399 4.386 3.960 0.044 0.000 0.209 90 G HA3 0.399 4.386 3.960 0.044 0.000 0.209 90 G C 0.646 175.565 174.900 0.031 0.000 1.165 90 G CA 0.654 45.783 45.100 0.049 0.000 0.776 90 G HN 0.702 nan 8.290 nan 0.000 0.541 91 G N -0.724 108.101 108.800 0.042 0.000 2.685 91 G HA2 0.478 4.464 3.960 0.044 0.000 0.298 91 G HA3 0.478 4.464 3.960 0.044 0.000 0.298 91 G C -0.770 174.026 174.900 -0.173 0.000 1.277 91 G CA -0.268 44.787 45.100 -0.074 0.000 0.986 91 G HN 0.159 nan 8.290 nan 0.000 0.487 92 S N -0.919 114.604 115.700 -0.295 0.000 2.616 92 S HA 0.642 5.139 4.470 0.044 0.000 0.277 92 S C -0.640 173.593 174.600 -0.612 0.000 1.234 92 S CA -0.643 57.398 58.200 -0.266 0.000 1.028 92 S CB 0.445 63.562 63.200 -0.139 0.000 0.988 92 S HN 0.546 nan 8.310 nan 0.000 0.522 93 H N 0.567 119.641 119.070 0.006 0.000 2.980 93 H HA 0.472 5.054 4.556 0.044 0.000 0.367 93 H C -0.649 174.685 175.328 0.011 0.000 1.206 93 H CA -0.573 55.455 56.048 -0.034 0.000 1.126 93 H CB 1.675 31.468 29.762 0.052 0.000 1.838 93 H HN 0.740 nan 8.280 nan 0.000 0.552 94 T N -0.246 114.346 114.554 0.063 0.000 2.861 94 T HA 0.531 4.908 4.350 0.044 0.000 0.287 94 T C -1.025 173.818 174.700 0.239 0.000 1.003 94 T CA -0.881 61.290 62.100 0.118 0.000 0.977 94 T CB 1.619 70.512 68.868 0.042 0.000 0.996 94 T HN 0.236 nan 8.240 nan 0.000 0.448 95 L N 2.203 123.639 121.223 0.355 0.000 2.406 95 L HA 0.593 4.959 4.340 0.044 0.000 0.272 95 L C -0.787 176.387 176.870 0.506 0.000 0.980 95 L CA -0.260 54.881 54.840 0.502 0.000 0.831 95 L CB 1.900 44.317 42.059 0.596 0.000 1.253 95 L HN 0.895 nan 8.230 nan 0.000 0.406 96 Q N 3.248 123.314 119.800 0.443 0.000 2.348 96 Q HA 0.662 5.029 4.340 0.044 0.000 0.271 96 Q C -1.447 174.752 176.000 0.333 0.000 1.067 96 Q CA -0.669 55.336 55.803 0.337 0.000 0.839 96 Q CB 2.721 31.568 28.738 0.181 0.000 1.354 96 Q HN 0.652 nan 8.270 nan 0.000 0.447 97 Q N 1.844 121.753 119.800 0.181 0.000 2.315 97 Q HA 0.543 4.909 4.340 0.044 0.000 0.273 97 Q C -1.794 174.107 176.000 -0.164 0.000 1.053 97 Q CA -0.432 55.309 55.803 -0.103 0.000 0.817 97 Q CB 1.821 30.504 28.738 -0.091 0.000 1.326 97 Q HN 0.631 nan 8.270 nan 0.000 0.423 98 M N 2.621 122.048 119.600 -0.289 0.000 2.259 98 M HA 0.491 4.997 4.480 0.044 0.000 0.304 98 M C -1.065 175.160 176.300 -0.125 0.000 1.019 98 M CA -0.635 54.474 55.300 -0.319 0.000 0.922 98 M CB 2.274 34.553 32.600 -0.535 0.000 1.600 98 M HN 0.785 nan 8.290 nan 0.000 0.433 99 S N 1.554 117.290 115.700 0.060 0.000 2.579 99 S HA 1.047 5.543 4.470 0.044 0.000 0.272 99 S C -0.541 174.268 174.600 0.348 0.000 1.141 99 S CA -0.296 58.008 58.200 0.173 0.000 0.843 99 S CB 2.635 65.903 63.200 0.112 0.000 1.122 99 S HN 1.140 nan 8.310 nan 0.000 0.468 100 G N -0.414 108.627 108.800 0.403 0.000 2.345 100 G HA2 0.466 4.452 3.960 0.044 0.000 0.285 100 G HA3 0.466 4.452 3.960 0.044 0.000 0.285 100 G C -0.915 174.220 174.900 0.392 0.000 1.297 100 G CA -0.074 45.289 45.100 0.438 0.000 0.875 100 G HN 2.075 nan 8.290 nan 0.000 0.506 101 c N -1.196 117.600 118.600 0.328 0.000 3.090 101 c HA 0.910 5.506 4.570 0.044 0.000 0.305 101 c C -1.463 172.766 174.090 0.232 0.000 1.292 101 c CA -1.178 55.321 56.329 0.283 0.000 1.482 101 c CB 1.647 44.272 42.510 0.191 0.000 1.897 101 c HN 0.760 nan 8.230 nan 0.000 0.469 102 D N 1.026 121.557 120.400 0.218 0.000 2.498 102 D HA 0.690 5.356 4.640 0.044 0.000 0.247 102 D C -0.797 175.546 176.300 0.071 0.000 1.070 102 D CA -0.147 53.937 54.000 0.138 0.000 0.842 102 D CB 1.789 42.700 40.800 0.186 0.000 1.361 102 D HN 0.620 nan 8.370 nan 0.000 0.484 103 L N 1.461 122.683 121.223 -0.002 0.000 2.307 103 L HA 0.626 4.992 4.340 0.044 0.000 0.284 103 L C 1.266 178.055 176.870 -0.135 0.000 1.023 103 L CA -0.792 54.011 54.840 -0.060 0.000 0.810 103 L CB 1.663 43.630 42.059 -0.152 0.000 1.231 103 L HN 0.354 nan 8.230 nan 0.000 0.423 104 G N 1.139 109.880 108.800 -0.099 0.000 2.508 104 G HA2 0.200 4.187 3.960 0.044 0.000 0.278 104 G HA3 0.200 4.187 3.960 0.044 0.000 0.278 104 G C 0.792 175.575 174.900 -0.195 0.000 1.389 104 G CA -0.218 44.812 45.100 -0.116 0.000 1.050 104 G HN 0.616 nan 8.290 nan 0.000 0.522 105 S N 0.421 116.039 115.700 -0.137 0.000 2.354 105 S HA -0.105 4.391 4.470 0.044 0.000 0.219 105 S C 1.057 175.612 174.600 -0.074 0.000 1.035 105 S CA 1.478 59.600 58.200 -0.129 0.000 1.037 105 S CB -0.449 62.718 63.200 -0.056 0.000 0.956 105 S HN 0.784 nan 8.310 nan 0.000 0.428 106 D N 0.638 121.050 120.400 0.020 0.000 2.382 106 D HA -0.074 4.592 4.640 0.044 0.000 0.259 106 D C -0.388 175.996 176.300 0.140 0.000 1.224 106 D CA -0.191 53.888 54.000 0.130 0.000 0.894 106 D CB 0.250 41.108 40.800 0.096 0.000 1.127 106 D HN 0.362 nan 8.370 nan 0.000 0.487 107 W N 2.224 123.561 121.300 0.062 0.000 2.617 107 W HA -0.135 4.549 4.660 0.041 0.000 0.274 107 W C 1.188 177.780 176.519 0.122 0.000 1.199 107 W CA 0.106 57.506 57.345 0.091 0.000 1.173 107 W CB -0.588 28.946 29.460 0.123 0.000 1.145 107 W HN 0.176 nan 8.180 nan 0.000 0.602 108 R N 0.340 120.974 120.500 0.222 0.000 2.707 108 R HA 0.221 4.588 4.340 0.044 0.000 0.270 108 R C 0.093 176.463 176.300 0.117 0.000 1.083 108 R CA -1.149 55.048 56.100 0.161 0.000 1.182 108 R CB 0.078 30.437 30.300 0.099 0.000 1.084 108 R HN -0.184 nan 8.270 nan 0.000 0.528 109 L N 1.999 123.284 121.223 0.104 0.000 2.499 109 L HA -0.012 4.355 4.340 0.044 0.000 0.273 109 L C 0.538 177.436 176.870 0.047 0.000 1.195 109 L CA 0.821 55.709 54.840 0.080 0.000 0.882 109 L CB 0.430 42.528 42.059 0.065 0.000 1.133 109 L HN 0.654 nan 8.230 nan 0.000 0.483 110 L N 3.746 124.994 121.223 0.041 0.000 2.445 110 L HA 0.386 4.752 4.340 0.044 0.000 0.207 110 L C 0.530 177.406 176.870 0.010 0.000 1.053 110 L CA 0.034 54.887 54.840 0.021 0.000 0.841 110 L CB 0.003 42.072 42.059 0.017 0.000 1.074 110 L HN 0.711 nan 8.230 nan 0.000 0.479 111 R N -0.611 119.907 120.500 0.030 0.000 2.634 111 R HA 0.417 4.783 4.340 0.044 0.000 0.263 111 R C -1.383 174.905 176.300 -0.018 0.000 1.060 111 R CA -0.041 56.025 56.100 -0.057 0.000 0.898 111 R CB 1.895 32.122 30.300 -0.121 0.000 1.253 111 R HN 0.134 nan 8.270 nan 0.000 0.461 112 G N 1.776 110.494 108.800 -0.135 0.000 2.420 112 G HA2 0.657 4.643 3.960 0.044 0.000 0.331 112 G HA3 0.657 4.643 3.960 0.044 0.000 0.331 112 G C -1.662 173.139 174.900 -0.165 0.000 1.168 112 G CA -0.160 44.938 45.100 -0.004 0.000 0.936 112 G HN 0.322 nan 8.290 nan 0.000 0.479 113 Y N -0.169 120.177 120.300 0.077 0.000 2.477 113 Y HA 0.681 5.258 4.550 0.045 0.000 0.347 113 Y C -0.422 175.501 175.900 0.038 0.000 0.981 113 Y CA -1.058 57.072 58.100 0.051 0.000 1.033 113 Y CB 2.848 41.338 38.460 0.050 0.000 1.245 113 Y HN 0.499 nan 8.280 nan 0.000 0.455 114 L N 4.631 125.945 121.223 0.152 0.000 2.753 114 L HA 0.419 4.786 4.340 0.044 0.000 0.259 114 L C -1.641 175.288 176.870 0.097 0.000 0.958 114 L CA -0.357 54.509 54.840 0.043 0.000 0.955 114 L CB 1.271 43.321 42.059 -0.015 0.000 1.317 114 L HN 0.764 nan 8.230 nan 0.000 0.436 115 Q N 3.140 122.923 119.800 -0.028 0.000 2.379 115 Q HA 0.699 5.065 4.340 0.044 0.000 0.278 115 Q C -1.711 174.245 176.000 -0.073 0.000 1.068 115 Q CA -0.768 55.101 55.803 0.110 0.000 0.816 115 Q CB 2.476 31.292 28.738 0.130 0.000 1.387 115 Q HN 0.403 nan 8.270 nan 0.000 0.413 116 F N 0.374 120.491 119.950 0.278 0.000 2.546 116 F HA 0.854 5.408 4.527 0.045 0.000 0.320 116 F C -0.331 175.659 175.800 0.317 0.000 1.076 116 F CA -0.774 57.413 58.000 0.312 0.000 0.928 116 F CB 2.508 41.740 39.000 0.387 0.000 1.189 116 F HN 0.800 nan 8.300 nan 0.000 0.465 117 A N 1.787 124.888 122.820 0.468 0.000 2.422 117 A HA 0.673 5.019 4.320 0.044 0.000 0.302 117 A C -2.384 175.437 177.584 0.394 0.000 1.041 117 A CA -0.601 51.666 52.037 0.384 0.000 0.708 117 A CB 1.048 20.191 19.000 0.238 0.000 1.257 117 A HN 0.661 nan 8.150 nan 0.000 0.414 118 Y N 1.772 122.195 120.300 0.205 0.000 2.335 118 Y HA 0.457 5.033 4.550 0.044 0.000 0.338 118 Y C 0.420 176.355 175.900 0.059 0.000 0.977 118 Y CA -0.710 57.445 58.100 0.092 0.000 1.114 118 Y CB 1.015 39.478 38.460 0.004 0.000 1.182 118 Y HN 0.909 nan 8.280 nan 0.000 0.463 119 E N 3.695 123.653 120.200 -0.404 0.000 2.637 119 E HA -0.233 4.144 4.350 0.044 0.000 0.265 119 E C 1.026 177.561 176.600 -0.108 0.000 1.073 119 E CA 1.151 57.344 56.400 -0.345 0.000 0.778 119 E CB -1.723 27.691 29.700 -0.476 0.000 1.362 119 E HN 1.309 nan 8.360 nan 0.000 0.413 120 G N -0.128 108.666 108.800 -0.011 0.000 2.162 120 G HA2 -0.376 3.610 3.960 0.044 0.000 0.260 120 G HA3 -0.376 3.610 3.960 0.044 0.000 0.260 120 G C 0.239 175.176 174.900 0.062 0.000 0.976 120 G CA 0.784 45.905 45.100 0.034 0.000 0.655 120 G HN 0.336 nan 8.290 nan 0.000 0.533 121 R N 0.263 120.817 120.500 0.091 0.000 2.740 121 R HA 0.424 4.791 4.340 0.044 0.000 0.282 121 R C -0.795 175.623 176.300 0.197 0.000 0.969 121 R CA -1.104 55.067 56.100 0.119 0.000 0.918 121 R CB 1.131 31.491 30.300 0.098 0.000 1.175 121 R HN 0.102 nan 8.270 nan 0.000 0.464 122 D N 1.673 122.180 120.400 0.177 0.000 2.583 122 D HA -0.137 4.529 4.640 0.044 0.000 0.232 122 D C -0.102 176.373 176.300 0.291 0.000 1.128 122 D CA 1.024 55.155 54.000 0.218 0.000 0.859 122 D CB 0.590 41.483 40.800 0.154 0.000 1.169 122 D HN 0.500 nan 8.370 nan 0.000 0.481 123 Y N 2.950 123.385 120.300 0.225 0.000 2.687 123 Y HA 0.361 4.937 4.550 0.044 0.000 0.246 123 Y C 0.308 176.308 175.900 0.166 0.000 1.061 123 Y CA 0.099 58.328 58.100 0.215 0.000 1.400 123 Y CB 0.596 39.211 38.460 0.259 0.000 1.325 123 Y HN 0.422 nan 8.280 nan 0.000 0.498 124 I N 0.594 121.369 120.570 0.340 0.000 2.802 124 I HA 0.679 4.875 4.170 0.044 0.000 0.298 124 I C -1.769 174.646 176.117 0.497 0.000 1.176 124 I CA -1.027 60.420 61.300 0.246 0.000 1.025 124 I CB 2.086 40.122 38.000 0.060 0.000 1.243 124 I HN 0.219 nan 8.210 nan 0.000 0.424 125 A N 5.827 128.923 122.820 0.460 0.000 2.515 125 A HA 0.692 5.038 4.320 0.044 0.000 0.298 125 A C -1.875 175.955 177.584 0.410 0.000 1.059 125 A CA -0.530 51.773 52.037 0.443 0.000 0.698 125 A CB 1.670 20.826 19.000 0.260 0.000 1.289 125 A HN 0.611 nan 8.150 nan 0.000 0.404 126 L N 1.721 123.080 121.223 0.226 0.000 2.331 126 L HA 0.318 4.685 4.340 0.044 0.000 0.278 126 L C 0.304 177.091 176.870 -0.138 0.000 1.106 126 L CA 0.152 54.873 54.840 -0.198 0.000 0.824 126 L CB 0.063 41.908 42.059 -0.357 0.000 1.142 126 L HN 0.799 nan 8.230 nan 0.000 0.443 127 N N 2.888 121.474 118.700 -0.190 0.000 2.399 127 N HA 0.000 4.767 4.740 0.044 0.000 0.250 127 N C 0.614 176.029 175.510 -0.157 0.000 1.272 127 N CA -0.056 52.919 53.050 -0.124 0.000 0.928 127 N CB 0.504 38.933 38.487 -0.097 0.000 1.158 127 N HN 0.739 nan 8.380 nan 0.000 0.463 128 E N 0.484 120.600 120.200 -0.139 0.000 2.209 128 E HA -0.243 4.133 4.350 0.044 0.000 0.196 128 E C 0.577 177.100 176.600 -0.128 0.000 0.993 128 E CA 1.348 57.651 56.400 -0.162 0.000 0.819 128 E CB 0.044 29.660 29.700 -0.140 0.000 0.745 128 E HN 0.618 nan 8.360 nan 0.000 0.477 129 D N -0.214 120.122 120.400 -0.108 0.000 2.378 129 D HA -0.165 4.501 4.640 0.044 0.000 0.222 129 D C 0.761 177.001 176.300 -0.099 0.000 0.980 129 D CA 0.210 54.158 54.000 -0.086 0.000 0.907 129 D CB -0.087 40.672 40.800 -0.068 0.000 0.899 129 D HN 0.155 nan 8.370 nan 0.000 0.527 130 L N -1.633 119.505 121.223 -0.142 0.000 4.001 130 L HA -0.271 4.095 4.340 0.044 0.000 0.413 130 L C 0.786 177.565 176.870 -0.151 0.000 1.185 130 L CA 1.102 55.853 54.840 -0.148 0.000 0.963 130 L CB -2.091 39.926 42.059 -0.071 0.000 1.976 130 L HN 0.244 nan 8.230 nan 0.000 0.939 131 K N -2.340 117.950 120.400 -0.183 0.000 2.556 131 K HA 0.288 4.634 4.320 0.044 0.000 0.201 131 K C 0.793 177.279 176.600 -0.190 0.000 1.423 131 K CA 0.769 56.980 56.287 -0.127 0.000 1.010 131 K CB 0.668 33.138 32.500 -0.050 0.000 1.409 131 K HN 0.408 nan 8.250 nan 0.000 0.538 132 T N -1.411 113.007 114.554 -0.227 0.000 2.940 132 T HA 0.549 4.926 4.350 0.044 0.000 0.288 132 T C -0.975 173.546 174.700 -0.300 0.000 1.033 132 T CA -0.795 61.208 62.100 -0.162 0.000 1.033 132 T CB 1.038 69.894 68.868 -0.019 0.000 1.079 132 T HN 0.084 nan 8.240 nan 0.000 0.496 133 W N 0.343 121.707 121.300 0.106 0.000 2.606 133 W HA 0.564 5.250 4.660 0.044 0.000 0.332 133 W C -0.183 176.371 176.519 0.059 0.000 1.052 133 W CA -0.743 56.670 57.345 0.115 0.000 1.223 133 W CB 1.710 31.263 29.460 0.155 0.000 1.383 133 W HN 0.560 nan 8.180 nan 0.000 0.524 134 T N 2.669 117.397 114.554 0.289 0.000 2.772 134 T HA 0.624 5.001 4.350 0.044 0.000 0.288 134 T C -0.249 174.528 174.700 0.129 0.000 0.994 134 T CA -0.428 61.767 62.100 0.158 0.000 0.951 134 T CB 0.578 69.512 68.868 0.111 0.000 0.933 134 T HN 0.486 nan 8.240 nan 0.000 0.447 135 A N 2.209 125.051 122.820 0.036 0.000 2.301 135 A HA 0.780 5.126 4.320 0.044 0.000 0.312 135 A C 1.265 178.802 177.584 -0.078 0.000 1.182 135 A CA -0.531 51.455 52.037 -0.085 0.000 0.826 135 A CB 0.642 19.532 19.000 -0.182 0.000 1.134 135 A HN 0.922 nan 8.150 nan 0.000 0.501 136 A N 1.779 124.536 122.820 -0.105 0.000 1.975 136 A HA 0.309 4.655 4.320 0.044 0.000 0.215 136 A C 0.771 178.328 177.584 -0.045 0.000 1.170 136 A CA 1.722 53.737 52.037 -0.037 0.000 0.656 136 A CB -0.288 18.727 19.000 0.025 0.000 0.821 136 A HN 0.924 nan 8.150 nan 0.000 0.449 137 D N -4.160 116.176 120.400 -0.107 0.000 2.958 137 D HA 0.367 5.033 4.640 0.044 0.000 0.306 137 D C 0.559 176.773 176.300 -0.143 0.000 1.226 137 D CA -0.598 53.362 54.000 -0.067 0.000 1.032 137 D CB -0.100 40.722 40.800 0.037 0.000 1.400 137 D HN -0.156 nan 8.370 nan 0.000 0.587 138 M N 0.334 119.862 119.600 -0.121 0.000 2.099 138 M HA 0.175 4.681 4.480 0.044 0.000 0.262 138 M C 1.932 178.058 176.300 -0.288 0.000 1.067 138 M CA 2.353 57.547 55.300 -0.176 0.000 1.124 138 M CB -1.051 31.466 32.600 -0.138 0.000 1.353 138 M HN 0.606 nan 8.290 nan 0.000 0.410 139 A N -0.346 122.273 122.820 -0.335 0.000 1.892 139 A HA -0.100 4.246 4.320 0.044 0.000 0.218 139 A C 2.352 179.649 177.584 -0.478 0.000 1.188 139 A CA 2.384 54.132 52.037 -0.482 0.000 0.631 139 A CB -1.522 17.122 19.000 -0.594 0.000 0.822 139 A HN 0.596 nan 8.150 nan 0.000 0.447 140 A N -1.329 121.136 122.820 -0.592 0.000 1.978 140 A HA -0.217 4.129 4.320 0.044 0.000 0.220 140 A C 2.089 179.337 177.584 -0.560 0.000 1.170 140 A CA 1.687 53.152 52.037 -0.954 0.000 0.636 140 A CB -0.498 17.834 19.000 -1.114 0.000 0.810 140 A HN 0.563 nan 8.150 nan 0.000 0.448 141 Q N -0.313 119.244 119.800 -0.404 0.000 2.135 141 Q HA -0.153 4.213 4.340 0.044 0.000 0.204 141 Q C 2.129 177.928 176.000 -0.334 0.000 0.981 141 Q CA 1.475 57.098 55.803 -0.300 0.000 0.856 141 Q CB -0.397 28.207 28.738 -0.223 0.000 0.902 141 Q HN 0.819 nan 8.270 nan 0.000 0.425 142 I N 0.171 120.488 120.570 -0.421 0.000 2.179 142 I HA -0.265 3.931 4.170 0.044 0.000 0.242 142 I C 2.236 178.087 176.117 -0.444 0.000 1.088 142 I CA 1.362 62.391 61.300 -0.452 0.000 1.357 142 I CB -0.662 36.915 38.000 -0.705 0.000 1.051 142 I HN 0.137 nan 8.210 nan 0.000 0.409 143 T N 0.522 114.767 114.554 -0.515 0.000 2.684 143 T HA -0.199 4.177 4.350 0.044 0.000 0.267 143 T C 2.094 176.292 174.700 -0.837 0.000 1.036 143 T CA 1.177 62.857 62.100 -0.701 0.000 1.148 143 T CB -0.302 68.128 68.868 -0.730 0.000 0.863 143 T HN 0.237 nan 8.240 nan 0.000 0.436 144 R N 1.060 121.189 120.500 -0.618 0.000 2.094 144 R HA -0.088 4.279 4.340 0.044 0.000 0.239 144 R C 2.524 178.676 176.300 -0.246 0.000 1.137 144 R CA 1.667 57.511 56.100 -0.427 0.000 0.943 144 R CB -0.264 29.912 30.300 -0.208 0.000 0.850 144 R HN 0.363 nan 8.270 nan 0.000 0.433 145 R N 0.170 120.550 120.500 -0.200 0.000 2.120 145 R HA -0.112 4.254 4.340 0.044 0.000 0.234 145 R C 2.412 178.665 176.300 -0.079 0.000 1.123 145 R CA 1.457 57.495 56.100 -0.104 0.000 0.975 145 R CB -0.187 30.045 30.300 -0.113 0.000 0.866 145 R HN 0.218 nan 8.270 nan 0.000 0.446 146 K N -0.160 120.150 120.400 -0.150 0.000 2.057 146 K HA -0.149 4.198 4.320 0.044 0.000 0.206 146 K C 1.368 178.035 176.600 0.111 0.000 1.050 146 K CA 1.108 57.358 56.287 -0.062 0.000 0.935 146 K CB 0.063 32.479 32.500 -0.140 0.000 0.715 146 K HN 0.146 nan 8.250 nan 0.000 0.439 147 W N 1.882 123.066 121.300 -0.193 0.000 2.518 147 W HA 0.024 4.710 4.660 0.043 0.000 0.273 147 W C 1.658 178.175 176.519 -0.003 0.000 1.247 147 W CA 0.410 57.641 57.345 -0.190 0.000 1.288 147 W CB -0.432 28.673 29.460 -0.591 0.000 1.107 147 W HN 0.238 nan 8.180 nan 0.000 0.586 148 E N -0.166 120.172 120.200 0.229 0.000 2.106 148 E HA -0.222 4.154 4.350 0.044 0.000 0.192 148 E C 2.035 178.744 176.600 0.181 0.000 0.984 148 E CA 0.968 57.526 56.400 0.263 0.000 0.806 148 E CB -0.390 29.432 29.700 0.204 0.000 0.750 148 E HN 0.177 nan 8.360 nan 0.000 0.458 149 Q N 0.851 120.727 119.800 0.127 0.000 2.167 149 Q HA -0.111 4.255 4.340 0.044 0.000 0.202 149 Q C 1.999 178.055 176.000 0.094 0.000 0.970 149 Q CA 1.633 57.490 55.803 0.090 0.000 0.855 149 Q CB 0.122 28.894 28.738 0.057 0.000 0.911 149 Q HN 0.265 nan 8.270 nan 0.000 0.438 150 S N -1.754 114.019 115.700 0.121 0.000 2.548 150 S HA 0.204 4.700 4.470 0.044 0.000 0.215 150 S C 1.167 175.823 174.600 0.094 0.000 0.976 150 S CA 0.546 58.802 58.200 0.092 0.000 0.908 150 S CB 0.261 63.515 63.200 0.090 0.000 0.781 150 S HN 0.489 nan 8.310 nan 0.000 0.519 151 G N 1.156 110.046 108.800 0.150 0.000 2.273 151 G HA2 -0.180 3.807 3.960 0.044 0.000 0.280 151 G HA3 -0.180 3.807 3.960 0.044 0.000 0.280 151 G C 0.856 175.856 174.900 0.167 0.000 1.047 151 G CA 0.229 45.427 45.100 0.164 0.000 0.869 151 G HN 1.070 nan 8.290 nan 0.000 0.502 152 A N -0.192 122.756 122.820 0.213 0.000 1.933 152 A HA 0.332 4.678 4.320 0.044 0.000 0.218 152 A C 2.872 180.697 177.584 0.402 0.000 1.175 152 A CA 2.414 54.541 52.037 0.150 0.000 0.628 152 A CB -0.777 18.166 19.000 -0.094 0.000 0.814 152 A HN 1.940 nan 8.150 nan 0.000 0.444 153 A N 0.081 123.298 122.820 0.662 0.000 1.903 153 A HA -0.262 4.085 4.320 0.044 0.000 0.219 153 A C 1.830 179.556 177.584 0.236 0.000 1.191 153 A CA 2.220 54.527 52.037 0.450 0.000 0.638 153 A CB -0.675 18.424 19.000 0.165 0.000 0.823 153 A HN 0.543 nan 8.150 nan 0.000 0.451 154 E N -1.279 119.022 120.200 0.169 0.000 2.097 154 E HA -0.247 4.129 4.350 0.044 0.000 0.196 154 E C 1.863 178.508 176.600 0.075 0.000 1.000 154 E CA 1.700 58.159 56.400 0.099 0.000 0.804 154 E CB -0.452 29.297 29.700 0.083 0.000 0.740 154 E HN 0.894 nan 8.360 nan 0.000 0.454 155 H N -1.007 118.022 119.070 -0.069 0.000 2.321 155 H HA -0.166 4.417 4.556 0.044 0.000 0.300 155 H C 1.443 176.660 175.328 -0.186 0.000 1.087 155 H CA 1.782 57.708 56.048 -0.203 0.000 1.319 155 H CB -0.176 29.333 29.762 -0.421 0.000 1.379 155 H HN 0.210 nan 8.280 nan 0.000 0.501 156 Y N 0.704 121.041 120.300 0.061 0.000 2.220 156 Y HA -0.087 4.490 4.550 0.044 0.000 0.291 156 Y C 2.735 178.660 175.900 0.042 0.000 1.129 156 Y CA 1.446 59.565 58.100 0.030 0.000 1.161 156 Y CB -0.439 38.093 38.460 0.120 0.000 0.997 156 Y HN 0.206 nan 8.280 nan 0.000 0.522 157 K N 0.522 121.017 120.400 0.158 0.000 2.074 157 K HA -0.229 4.117 4.320 0.044 0.000 0.209 157 K C 2.269 178.902 176.600 0.056 0.000 1.048 157 K CA 1.439 57.776 56.287 0.082 0.000 0.926 157 K CB -0.351 32.173 32.500 0.041 0.000 0.713 157 K HN 0.250 nan 8.250 nan 0.000 0.444 158 A N 0.305 123.140 122.820 0.025 0.000 1.902 158 A HA -0.201 4.146 4.320 0.044 0.000 0.217 158 A C 2.079 179.671 177.584 0.013 0.000 1.181 158 A CA 1.553 53.590 52.037 0.001 0.000 0.623 158 A CB -0.871 18.114 19.000 -0.025 0.000 0.818 158 A HN 0.647 nan 8.150 nan 0.000 0.443 159 Y N 0.482 120.728 120.300 -0.090 0.000 2.184 159 Y HA -0.090 4.486 4.550 0.043 0.000 0.290 159 Y C 1.901 177.829 175.900 0.046 0.000 1.129 159 Y CA 1.739 59.813 58.100 -0.044 0.000 1.144 159 Y CB -0.323 38.083 38.460 -0.090 0.000 0.995 159 Y HN 0.187 nan 8.280 nan 0.000 0.513 160 L N 0.180 121.457 121.223 0.090 0.000 2.127 160 L HA -0.207 4.159 4.340 0.044 0.000 0.211 160 L C 1.927 178.780 176.870 -0.028 0.000 1.089 160 L CA 1.888 56.757 54.840 0.048 0.000 0.757 160 L CB -0.453 41.705 42.059 0.165 0.000 0.899 160 L HN 0.341 nan 8.230 nan 0.000 0.434 161 E N -0.935 119.251 120.200 -0.024 0.000 2.452 161 E HA 0.056 4.432 4.350 0.044 0.000 0.197 161 E C 1.666 178.244 176.600 -0.037 0.000 1.022 161 E CA 0.404 56.795 56.400 -0.015 0.000 0.890 161 E CB 0.401 30.100 29.700 -0.002 0.000 0.918 161 E HN 0.501 nan 8.360 nan 0.000 0.496 162 G N 1.274 110.029 108.800 -0.075 0.000 2.529 162 G HA2 -0.116 3.870 3.960 0.044 0.000 0.220 162 G HA3 -0.116 3.870 3.960 0.044 0.000 0.220 162 G C 1.132 175.984 174.900 -0.080 0.000 1.976 162 G CA 0.033 45.095 45.100 -0.065 0.000 0.789 162 G HN 0.117 nan 8.290 nan 0.000 0.695 163 E N -0.438 119.703 120.200 -0.097 0.000 2.130 163 E HA -0.219 4.157 4.350 0.044 0.000 0.196 163 E C 2.378 178.968 176.600 -0.015 0.000 0.998 163 E CA 1.498 57.910 56.400 0.019 0.000 0.806 163 E CB -0.315 29.420 29.700 0.058 0.000 0.738 163 E HN 0.325 nan 8.360 nan 0.000 0.459 164 c N -0.297 118.045 118.600 -0.429 0.000 2.413 164 c HA -0.128 4.468 4.570 0.044 0.000 0.277 164 c C 2.660 176.793 174.090 0.073 0.000 1.228 164 c CA 1.178 57.373 56.329 -0.224 0.000 1.731 164 c CB -0.896 41.439 42.510 -0.292 0.000 2.042 164 c HN 0.405 nan 8.230 nan 0.000 0.468 165 V N 0.717 120.658 119.914 0.045 0.000 2.358 165 V HA -0.197 3.949 4.120 0.044 0.000 0.246 165 V C 2.461 178.648 176.094 0.154 0.000 1.047 165 V CA 2.303 64.689 62.300 0.142 0.000 1.035 165 V CB -0.904 30.982 31.823 0.104 0.000 0.658 165 V HN 0.651 nan 8.190 nan 0.000 0.452 166 E N -0.685 119.528 120.200 0.022 0.000 2.033 166 E HA -0.295 4.081 4.350 0.044 0.000 0.199 166 E C 2.052 178.516 176.600 -0.226 0.000 1.011 166 E CA 2.484 58.798 56.400 -0.143 0.000 0.815 166 E CB -0.245 29.316 29.700 -0.231 0.000 0.755 166 E HN 0.707 nan 8.360 nan 0.000 0.451 167 W N 0.494 121.729 121.300 -0.107 0.000 2.388 167 W HA -0.085 4.600 4.660 0.042 0.000 0.294 167 W C 2.267 178.564 176.519 -0.370 0.000 1.212 167 W CA 0.320 57.463 57.345 -0.336 0.000 1.271 167 W CB -0.626 28.694 29.460 -0.233 0.000 1.126 167 W HN 0.242 nan 8.180 nan 0.000 0.535 168 L N 0.083 121.414 121.223 0.181 0.000 2.042 168 L HA -0.234 4.132 4.340 0.044 0.000 0.210 168 L C 2.135 179.028 176.870 0.038 0.000 1.076 168 L CA 2.181 57.131 54.840 0.185 0.000 0.749 168 L CB -1.343 40.823 42.059 0.178 0.000 0.893 168 L HN 0.030 nan 8.230 nan 0.000 0.432 169 H N -0.847 118.213 119.070 -0.017 0.000 2.353 169 H HA -0.118 4.465 4.556 0.045 0.000 0.300 169 H C 2.434 177.680 175.328 -0.138 0.000 1.090 169 H CA 2.061 58.086 56.048 -0.039 0.000 1.327 169 H CB -0.031 29.691 29.762 -0.066 0.000 1.383 169 H HN 0.279 nan 8.280 nan 0.000 0.508 170 R N -0.191 120.231 120.500 -0.130 0.000 2.082 170 R HA -0.191 4.175 4.340 0.044 0.000 0.234 170 R C 1.625 177.851 176.300 -0.123 0.000 1.136 170 R CA 1.821 57.784 56.100 -0.229 0.000 0.935 170 R CB -0.342 29.679 30.300 -0.465 0.000 0.842 170 R HN 0.334 nan 8.270 nan 0.000 0.430 171 Y N 0.936 121.242 120.300 0.010 0.000 2.207 171 Y HA -0.186 4.391 4.550 0.044 0.000 0.287 171 Y C 2.244 177.870 175.900 -0.457 0.000 1.156 171 Y CA 0.963 58.975 58.100 -0.146 0.000 1.182 171 Y CB -0.666 37.733 38.460 -0.102 0.000 0.979 171 Y HN 0.085 nan 8.280 nan 0.000 0.521 172 L N -0.189 120.934 121.223 -0.166 0.000 2.083 172 L HA -0.232 4.134 4.340 0.044 0.000 0.209 172 L C 2.505 179.231 176.870 -0.240 0.000 1.083 172 L CA 1.579 56.266 54.840 -0.255 0.000 0.752 172 L CB -0.400 41.542 42.059 -0.195 0.000 0.899 172 L HN 0.157 nan 8.230 nan 0.000 0.433 173 K N -0.108 120.188 120.400 -0.174 0.000 2.062 173 K HA -0.117 4.230 4.320 0.044 0.000 0.205 173 K C 1.875 178.394 176.600 -0.135 0.000 1.051 173 K CA 1.163 57.362 56.287 -0.146 0.000 0.941 173 K CB 0.147 32.576 32.500 -0.118 0.000 0.719 173 K HN 0.230 nan 8.250 nan 0.000 0.440 174 N N -0.279 118.349 118.700 -0.121 0.000 2.300 174 N HA -0.047 4.720 4.740 0.044 0.000 0.179 174 N C 1.349 176.769 175.510 -0.150 0.000 1.016 174 N CA 1.285 54.314 53.050 -0.034 0.000 0.876 174 N CB 0.113 38.698 38.487 0.163 0.000 0.979 174 N HN 0.311 nan 8.380 nan 0.000 0.432 175 G N 0.237 108.658 108.800 -0.632 0.000 3.337 175 G HA2 -0.065 3.921 3.960 0.044 0.000 0.246 175 G HA3 -0.065 3.921 3.960 0.044 0.000 0.246 175 G C 1.203 175.784 174.900 -0.532 0.000 1.131 175 G CA -0.340 44.105 45.100 -1.093 0.000 0.773 175 G HN 0.188 nan 8.290 nan 0.000 0.544 176 N N 2.039 120.557 118.700 -0.304 0.000 2.049 176 N HA -0.247 4.520 4.740 0.044 0.000 0.198 176 N C 2.344 177.814 175.510 -0.068 0.000 1.030 176 N CA 1.804 54.762 53.050 -0.154 0.000 0.870 176 N CB -0.146 38.279 38.487 -0.104 0.000 1.045 176 N HN 0.247 nan 8.380 nan 0.000 0.434 177 A N -0.813 121.983 122.820 -0.040 0.000 2.178 177 A HA -0.046 4.300 4.320 0.044 0.000 0.218 177 A C 2.145 179.753 177.584 0.039 0.000 1.157 177 A CA 1.747 53.793 52.037 0.014 0.000 0.689 177 A CB -0.378 18.639 19.000 0.028 0.000 0.787 177 A HN 0.494 nan 8.150 nan 0.000 0.465 178 T N -0.724 113.845 114.554 0.026 0.000 3.045 178 T HA 0.138 4.515 4.350 0.044 0.000 0.239 178 T C 1.662 176.420 174.700 0.096 0.000 1.008 178 T CA 0.387 62.535 62.100 0.080 0.000 1.143 178 T CB -0.104 68.892 68.868 0.214 0.000 0.894 178 T HN 0.186 nan 8.240 nan 0.000 0.451 179 L N 1.317 122.568 121.223 0.046 0.000 2.109 179 L HA 0.161 4.528 4.340 0.044 0.000 0.207 179 L C 2.079 179.070 176.870 0.201 0.000 1.086 179 L CA 1.495 56.415 54.840 0.134 0.000 0.760 179 L CB -1.089 40.961 42.059 -0.015 0.000 0.910 179 L HN 0.313 nan 8.230 nan 0.000 0.437 180 L N -0.970 120.332 121.223 0.132 0.000 2.599 180 L HA 0.009 4.375 4.340 0.044 0.000 0.230 180 L C 1.257 178.230 176.870 0.171 0.000 1.141 180 L CA 0.005 54.936 54.840 0.152 0.000 0.877 180 L CB -0.309 41.818 42.059 0.113 0.000 1.009 180 L HN 0.172 nan 8.230 nan 0.000 0.447 181 R N 0.417 121.043 120.500 0.210 0.000 2.583 181 R HA 0.340 4.706 4.340 0.044 0.000 0.268 181 R C 0.259 176.768 176.300 0.349 0.000 1.101 181 R CA 0.184 56.416 56.100 0.220 0.000 1.180 181 R CB 1.133 31.533 30.300 0.167 0.000 1.128 181 R HN 0.062 nan 8.270 nan 0.000 0.568 182 T N -2.439 112.300 114.554 0.309 0.000 2.883 182 T HA 0.367 4.744 4.350 0.044 0.000 0.296 182 T C -1.157 173.748 174.700 0.341 0.000 1.117 182 T CA -1.031 61.305 62.100 0.393 0.000 1.006 182 T CB 2.169 71.214 68.868 0.294 0.000 1.191 182 T HN 0.340 nan 8.240 nan 0.000 0.508 183 D N 2.150 122.780 120.400 0.384 0.000 2.402 183 D HA 0.324 4.990 4.640 0.044 0.000 0.252 183 D C 0.009 176.426 176.300 0.195 0.000 1.294 183 D CA -0.269 53.882 54.000 0.252 0.000 0.948 183 D CB 1.850 42.797 40.800 0.244 0.000 1.202 183 D HN 0.803 nan 8.370 nan 0.000 0.561 184 S N 2.574 118.357 115.700 0.139 0.000 2.573 184 S HA 0.332 4.828 4.470 0.044 0.000 0.277 184 S C -2.157 172.438 174.600 -0.008 0.000 1.346 184 S CA -0.844 57.379 58.200 0.038 0.000 1.034 184 S CB 0.832 64.086 63.200 0.091 0.000 0.879 184 S HN 0.190 nan 8.310 nan 0.000 0.528 185 P HA 0.221 nan 4.420 nan 0.000 0.272 185 P C -1.086 176.266 177.300 0.087 0.000 1.223 185 P CA -0.377 62.753 63.100 0.050 0.000 0.784 185 P CB 0.374 32.028 31.700 -0.075 0.000 0.923 186 K N 1.316 121.807 120.400 0.151 0.000 2.316 186 K HA 0.648 4.994 4.320 0.044 0.000 0.267 186 K C -0.310 176.414 176.600 0.207 0.000 1.025 186 K CA -0.549 55.819 56.287 0.135 0.000 0.896 186 K CB 1.634 34.200 32.500 0.111 0.000 1.124 186 K HN 0.490 nan 8.250 nan 0.000 0.451 187 A N 3.014 125.948 122.820 0.190 0.000 2.384 187 A HA 0.746 5.092 4.320 0.044 0.000 0.312 187 A C -1.020 176.762 177.584 0.329 0.000 1.113 187 A CA -0.601 51.591 52.037 0.259 0.000 0.779 187 A CB 1.012 20.096 19.000 0.139 0.000 1.307 187 A HN 0.912 nan 8.150 nan 0.000 0.436 188 H N -1.781 117.406 119.070 0.195 0.000 2.987 188 H HA 0.592 5.173 4.556 0.042 0.000 0.316 188 H C -2.313 173.217 175.328 0.338 0.000 1.380 188 H CA -0.806 55.358 56.048 0.193 0.000 1.160 188 H CB 0.457 30.291 29.762 0.120 0.000 1.865 188 H HN 0.536 nan 8.280 nan 0.000 0.521 189 V N 2.014 122.100 119.914 0.287 0.000 2.459 189 V HA 0.475 4.621 4.120 0.044 0.000 0.295 189 V C 0.404 176.764 176.094 0.443 0.000 1.029 189 V CA -0.167 62.347 62.300 0.357 0.000 0.874 189 V CB 1.506 33.596 31.823 0.444 0.000 0.985 189 V HN 1.026 nan 8.190 nan 0.000 0.438 190 T N 0.491 115.263 114.554 0.363 0.000 2.940 190 T HA 0.532 4.908 4.350 0.044 0.000 0.288 190 T C -0.702 173.812 174.700 -0.310 0.000 1.033 190 T CA -0.650 61.559 62.100 0.182 0.000 1.033 190 T CB 1.839 70.901 68.868 0.322 0.000 1.079 190 T HN 0.695 nan 8.240 nan 0.000 0.496 191 H N 1.394 119.919 119.070 -0.909 0.000 2.489 191 H HA 0.396 4.978 4.556 0.043 0.000 0.343 191 H C -0.966 173.707 175.328 -1.092 0.000 1.086 191 H CA -0.464 54.867 56.048 -1.195 0.000 1.198 191 H CB 0.982 29.501 29.762 -2.070 0.000 1.490 191 H HN 0.739 nan 8.280 nan 0.000 0.504 192 H N 3.523 122.283 119.070 -0.516 0.000 2.930 192 H HA 0.253 4.835 4.556 0.042 0.000 0.371 192 H C -2.603 172.531 175.328 -0.324 0.000 1.169 192 H CA -1.953 53.918 56.048 -0.294 0.000 1.157 192 H CB 1.964 31.594 29.762 -0.219 0.000 1.789 192 H HN 0.473 nan 8.280 nan 0.000 0.547 193 P HA 0.139 nan 4.420 nan 0.000 0.272 193 P C 0.755 177.998 177.300 -0.095 0.000 1.223 193 P CA -0.107 62.945 63.100 -0.080 0.000 0.784 193 P CB 1.605 33.290 31.700 -0.026 0.000 0.923 194 R N 0.747 121.184 120.500 -0.106 0.000 4.142 194 R HA 0.235 4.601 4.340 0.044 0.000 0.135 194 R C 0.013 176.267 176.300 -0.076 0.000 0.823 194 R CA 0.842 56.879 56.100 -0.104 0.000 0.963 194 R CB 0.084 30.298 30.300 -0.143 0.000 1.474 194 R HN 0.613 nan 8.270 nan 0.000 0.460 195 S N -0.294 115.362 115.700 -0.074 0.000 2.752 195 S HA 0.371 4.867 4.470 0.044 0.000 0.284 195 S C -1.110 173.462 174.600 -0.046 0.000 1.189 195 S CA -0.841 57.327 58.200 -0.053 0.000 0.835 195 S CB 1.906 65.076 63.200 -0.050 0.000 1.192 195 S HN 0.189 nan 8.310 nan 0.000 0.506 196 K N 0.271 120.652 120.400 -0.033 0.000 2.453 196 K HA 0.363 4.710 4.320 0.044 0.000 0.280 196 K C 1.286 177.870 176.600 -0.027 0.000 1.045 196 K CA 1.313 57.585 56.287 -0.025 0.000 1.059 196 K CB -0.591 31.899 32.500 -0.017 0.000 0.901 196 K HN 1.423 nan 8.250 nan 0.000 0.475 197 G N 3.208 111.995 108.800 -0.022 0.000 2.166 197 G HA2 -0.290 3.696 3.960 0.044 0.000 0.260 197 G HA3 -0.290 3.696 3.960 0.044 0.000 0.260 197 G C -0.509 174.368 174.900 -0.037 0.000 0.986 197 G CA 0.664 45.752 45.100 -0.020 0.000 0.683 197 G HN 0.680 nan 8.290 nan 0.000 0.527 198 E N -0.968 119.195 120.200 -0.061 0.000 2.290 198 E HA 0.559 4.935 4.350 0.044 0.000 0.274 198 E C -0.108 176.402 176.600 -0.150 0.000 0.889 198 E CA -0.598 55.741 56.400 -0.101 0.000 0.760 198 E CB 2.900 32.542 29.700 -0.097 0.000 1.206 198 E HN 0.709 nan 8.360 nan 0.000 0.419 199 V N -0.809 118.969 119.914 -0.227 0.000 3.113 199 V HA 0.728 4.874 4.120 0.044 0.000 0.316 199 V C -0.328 175.513 176.094 -0.421 0.000 1.125 199 V CA -0.591 61.498 62.300 -0.351 0.000 1.026 199 V CB 2.038 33.545 31.823 -0.526 0.000 1.080 199 V HN 0.586 nan 8.190 nan 0.000 0.444 200 T N 3.427 117.707 114.554 -0.457 0.000 2.797 200 T HA 0.687 5.063 4.350 0.044 0.000 0.279 200 T C -0.488 173.920 174.700 -0.486 0.000 0.991 200 T CA -0.253 61.605 62.100 -0.404 0.000 0.979 200 T CB 0.944 69.665 68.868 -0.244 0.000 0.943 200 T HN 0.636 nan 8.240 nan 0.000 0.444 201 L N 3.499 124.426 121.223 -0.494 0.000 2.305 201 L HA 0.616 4.982 4.340 0.044 0.000 0.284 201 L C 0.204 176.953 176.870 -0.201 0.000 1.013 201 L CA -0.835 53.771 54.840 -0.391 0.000 0.819 201 L CB 1.557 43.303 42.059 -0.521 0.000 1.227 201 L HN 0.400 nan 8.230 nan 0.000 0.417 202 R N 2.597 123.086 120.500 -0.019 0.000 2.437 202 R HA 0.444 4.811 4.340 0.044 0.000 0.310 202 R C -1.259 175.090 176.300 0.080 0.000 0.955 202 R CA -0.401 55.647 56.100 -0.087 0.000 0.851 202 R CB 1.663 31.668 30.300 -0.491 0.000 1.161 202 R HN 0.700 nan 8.270 nan 0.000 0.446 203 c N 6.979 125.703 118.600 0.207 0.000 2.265 203 c HA 0.539 5.136 4.570 0.044 0.000 0.332 203 c C -0.982 173.137 174.090 0.049 0.000 1.248 203 c CA -0.663 55.749 56.329 0.138 0.000 1.727 203 c CB -0.801 41.676 42.510 -0.055 0.000 2.348 203 c HN 0.842 nan 8.230 nan 0.000 0.519 204 W N 4.170 125.462 121.300 -0.013 0.000 2.512 204 W HA 0.630 5.315 4.660 0.041 0.000 0.335 204 W C -0.027 176.577 176.519 0.142 0.000 1.088 204 W CA -0.646 56.755 57.345 0.093 0.000 1.236 204 W CB 1.056 30.499 29.460 -0.027 0.000 1.307 204 W HN 0.851 nan 8.180 nan 0.000 0.567 205 A N 3.768 126.883 122.820 0.491 0.000 2.357 205 A HA 0.845 5.191 4.320 0.044 0.000 0.295 205 A C -1.371 176.575 177.584 0.603 0.000 1.121 205 A CA -0.590 51.694 52.037 0.412 0.000 0.742 205 A CB 0.396 19.513 19.000 0.196 0.000 1.181 205 A HN 0.685 nan 8.150 nan 0.000 0.454 206 L N 1.151 122.663 121.223 0.482 0.000 2.323 206 L HA 0.763 5.130 4.340 0.044 0.000 0.265 206 L C 1.286 178.305 176.870 0.249 0.000 1.012 206 L CA -0.405 54.645 54.840 0.350 0.000 0.820 206 L CB 1.869 44.085 42.059 0.261 0.000 1.334 206 L HN 1.176 nan 8.230 nan 0.000 0.427 207 G N 1.339 110.186 108.800 0.078 0.000 2.283 207 G HA2 -0.308 3.678 3.960 0.044 0.000 0.280 207 G HA3 -0.308 3.678 3.960 0.044 0.000 0.280 207 G C -0.247 174.709 174.900 0.093 0.000 1.029 207 G CA 0.770 45.889 45.100 0.032 0.000 0.840 207 G HN 0.534 nan 8.290 nan 0.000 0.505 208 F N -1.448 118.569 119.950 0.111 0.000 2.399 208 F HA 0.858 5.402 4.527 0.029 0.000 0.328 208 F C -0.243 175.743 175.800 0.309 0.000 1.084 208 F CA -2.865 55.168 58.000 0.056 0.000 1.053 208 F CB 1.192 40.061 39.000 -0.219 0.000 1.209 208 F HN 0.205 nan 8.300 nan 0.000 0.502 209 Y N 3.000 123.565 120.300 0.442 0.000 2.480 209 Y HA 0.476 5.047 4.550 0.035 0.000 0.329 209 Y C -2.963 173.262 175.900 0.541 0.000 1.127 209 Y CA -2.442 55.958 58.100 0.498 0.000 1.037 209 Y CB 2.245 40.894 38.460 0.314 0.000 1.320 209 Y HN 0.564 nan 8.280 nan 0.000 0.446 210 P HA 0.139 nan 4.420 nan 0.000 0.275 210 P C -0.033 177.269 177.300 0.003 0.000 1.270 210 P CA 0.617 63.265 63.100 -0.754 0.000 0.791 210 P CB 0.961 32.267 31.700 -0.657 0.000 1.089 211 A N -0.155 122.466 122.820 -0.333 0.000 1.972 211 A HA -0.108 4.239 4.320 0.044 0.000 0.219 211 A C 0.787 178.383 177.584 0.021 0.000 1.169 211 A CA 1.094 52.874 52.037 -0.429 0.000 0.635 211 A CB -1.279 16.965 19.000 -1.261 0.000 0.810 211 A HN 0.540 nan 8.150 nan 0.000 0.446 212 D N -0.209 120.127 120.400 -0.107 0.000 2.586 212 D HA 0.273 4.939 4.640 0.044 0.000 0.234 212 D C -0.298 175.963 176.300 -0.065 0.000 1.132 212 D CA 1.054 54.988 54.000 -0.110 0.000 0.860 212 D CB 0.765 41.456 40.800 -0.181 0.000 1.159 212 D HN 0.448 nan 8.370 nan 0.000 0.490 213 I N 0.208 120.731 120.570 -0.079 0.000 3.021 213 I HA 0.177 4.374 4.170 0.044 0.000 0.305 213 I C -1.491 174.578 176.117 -0.080 0.000 1.434 213 I CA -0.352 60.882 61.300 -0.109 0.000 0.969 213 I CB 2.523 40.308 38.000 -0.360 0.000 1.328 213 I HN 0.155 nan 8.210 nan 0.000 0.486 214 T N 5.528 120.061 114.554 -0.035 0.000 3.011 214 T HA 0.551 4.927 4.350 0.044 0.000 0.303 214 T C -1.084 173.666 174.700 0.083 0.000 0.997 214 T CA -0.396 61.698 62.100 -0.010 0.000 1.007 214 T CB 1.251 70.067 68.868 -0.087 0.000 1.017 214 T HN 0.302 nan 8.240 nan 0.000 0.443 215 L N 3.416 124.660 121.223 0.036 0.000 2.346 215 L HA 0.867 5.233 4.340 0.044 0.000 0.276 215 L C 0.337 177.231 176.870 0.041 0.000 1.006 215 L CA -0.909 53.951 54.840 0.034 0.000 0.817 215 L CB 2.083 44.140 42.059 -0.002 0.000 1.272 215 L HN 0.771 nan 8.230 nan 0.000 0.421 216 T N -2.447 112.120 114.554 0.022 0.000 2.900 216 T HA 0.563 4.939 4.350 0.044 0.000 0.303 216 T C -1.475 173.209 174.700 -0.026 0.000 1.142 216 T CA -0.718 61.419 62.100 0.061 0.000 1.007 216 T CB 1.465 70.401 68.868 0.114 0.000 1.156 216 T HN 0.450 nan 8.240 nan 0.000 0.490 217 W N 0.742 122.108 121.300 0.110 0.000 2.689 217 W HA 0.656 5.344 4.660 0.048 0.000 0.340 217 W C 0.006 176.602 176.519 0.129 0.000 1.060 217 W CA -0.580 56.843 57.345 0.129 0.000 1.218 217 W CB 2.172 31.711 29.460 0.132 0.000 1.410 217 W HN 0.690 nan 8.180 nan 0.000 0.528 218 Q N 2.332 122.403 119.800 0.452 0.000 2.372 218 Q HA 0.615 4.981 4.340 0.044 0.000 0.273 218 Q C -1.748 174.381 176.000 0.214 0.000 1.078 218 Q CA -1.324 54.640 55.803 0.267 0.000 0.806 218 Q CB 2.932 31.768 28.738 0.163 0.000 1.332 218 Q HN 0.330 nan 8.270 nan 0.000 0.435 219 L N 2.764 124.038 121.223 0.084 0.000 2.406 219 L HA 0.437 4.803 4.340 0.044 0.000 0.272 219 L C -0.969 175.862 176.870 -0.064 0.000 0.980 219 L CA 0.069 54.845 54.840 -0.106 0.000 0.831 219 L CB 1.436 43.401 42.059 -0.157 0.000 1.253 219 L HN 0.698 nan 8.230 nan 0.000 0.406 220 N N 3.996 122.644 118.700 -0.086 0.000 2.721 220 N HA -0.175 4.591 4.740 0.044 0.000 0.249 220 N C 0.921 176.425 175.510 -0.010 0.000 1.072 220 N CA 1.720 54.743 53.050 -0.045 0.000 0.710 220 N CB -1.103 37.356 38.487 -0.047 0.000 0.993 220 N HN 1.315 nan 8.380 nan 0.000 0.547 221 G N -2.120 106.685 108.800 0.008 0.000 2.179 221 G HA2 -0.313 3.673 3.960 0.044 0.000 0.260 221 G HA3 -0.313 3.673 3.960 0.044 0.000 0.260 221 G C -0.372 174.548 174.900 0.033 0.000 0.977 221 G CA 0.547 45.661 45.100 0.023 0.000 0.641 221 G HN 0.433 nan 8.290 nan 0.000 0.533 222 E N 0.856 121.079 120.200 0.038 0.000 2.199 222 E HA 0.388 4.764 4.350 0.044 0.000 0.269 222 E C 0.023 176.669 176.600 0.077 0.000 0.899 222 E CA -0.614 55.814 56.400 0.047 0.000 0.772 222 E CB 1.342 31.063 29.700 0.035 0.000 1.155 222 E HN 0.593 nan 8.360 nan 0.000 0.408 223 E N 1.970 122.218 120.200 0.080 0.000 2.354 223 E HA 0.160 4.536 4.350 0.044 0.000 0.269 223 E C 0.049 176.720 176.600 0.117 0.000 1.036 223 E CA -0.227 56.241 56.400 0.113 0.000 0.876 223 E CB 0.923 30.674 29.700 0.085 0.000 1.009 223 E HN 0.282 nan 8.360 nan 0.000 0.416 224 L N 3.721 125.044 121.223 0.168 0.000 2.583 224 L HA 0.044 4.411 4.340 0.044 0.000 0.239 224 L C 1.283 178.221 176.870 0.113 0.000 1.347 224 L CA -0.171 54.755 54.840 0.144 0.000 1.246 224 L CB -0.740 41.428 42.059 0.182 0.000 1.496 224 L HN 0.646 nan 8.230 nan 0.000 0.413 225 T N -0.343 114.259 114.554 0.080 0.000 2.620 225 T HA -0.289 4.087 4.350 0.044 0.000 0.267 225 T C 1.515 176.242 174.700 0.045 0.000 1.044 225 T CA 1.828 63.961 62.100 0.055 0.000 1.161 225 T CB -0.103 68.785 68.868 0.033 0.000 0.862 225 T HN 0.560 nan 8.240 nan 0.000 0.438 226 Q N 0.129 119.952 119.800 0.039 0.000 2.219 226 Q HA 0.130 4.496 4.340 0.044 0.000 0.209 226 Q C -0.197 175.818 176.000 0.024 0.000 0.854 226 Q CA 0.045 55.864 55.803 0.027 0.000 0.960 226 Q CB 0.757 29.506 28.738 0.018 0.000 1.116 226 Q HN 0.389 nan 8.270 nan 0.000 0.500 227 D N 1.108 121.528 120.400 0.034 0.000 2.980 227 D HA 0.216 4.882 4.640 0.044 0.000 0.333 227 D C -0.706 175.598 176.300 0.008 0.000 1.356 227 D CA 0.144 54.153 54.000 0.015 0.000 0.847 227 D CB 0.592 41.402 40.800 0.017 0.000 1.122 227 D HN 0.198 nan 8.370 nan 0.000 0.475 228 M N 0.735 120.354 119.600 0.032 0.000 2.371 228 M HA 0.248 4.754 4.480 0.044 0.000 0.287 228 M C -1.755 174.585 176.300 0.068 0.000 1.149 228 M CA -0.521 54.815 55.300 0.059 0.000 0.929 228 M CB 3.235 35.923 32.600 0.147 0.000 1.683 228 M HN -0.218 nan 8.290 nan 0.000 0.470 229 E N 4.072 124.331 120.200 0.098 0.000 2.134 229 E HA 0.443 4.819 4.350 0.044 0.000 0.278 229 E C -2.045 174.625 176.600 0.116 0.000 0.959 229 E CA -0.662 55.802 56.400 0.107 0.000 0.783 229 E CB 1.460 31.260 29.700 0.166 0.000 1.095 229 E HN 0.655 nan 8.360 nan 0.000 0.399 230 L N 6.788 127.987 121.223 -0.041 0.000 2.316 230 L HA 0.286 4.653 4.340 0.044 0.000 0.280 230 L C -0.666 175.970 176.870 -0.390 0.000 1.006 230 L CA -0.766 53.977 54.840 -0.161 0.000 0.836 230 L CB 1.346 43.365 42.059 -0.068 0.000 1.221 230 L HN 0.418 nan 8.230 nan 0.000 0.418 231 V N 1.906 121.319 119.914 -0.835 0.000 3.185 231 V HA 0.432 4.578 4.120 0.044 0.000 0.305 231 V C 0.243 176.088 176.094 -0.415 0.000 1.090 231 V CA -0.769 61.060 62.300 -0.785 0.000 1.107 231 V CB 0.453 31.519 31.823 -1.262 0.000 1.061 231 V HN 0.786 nan 8.190 nan 0.000 0.480 232 E N 1.035 121.076 120.200 -0.266 0.000 2.343 232 E HA 0.227 4.603 4.350 0.044 0.000 0.269 232 E C 0.019 176.564 176.600 -0.091 0.000 1.047 232 E CA -0.535 55.781 56.400 -0.140 0.000 0.874 232 E CB 0.198 29.846 29.700 -0.087 0.000 1.033 232 E HN 0.713 nan 8.360 nan 0.000 0.409 233 T N 3.473 118.015 114.554 -0.020 0.000 2.908 233 T HA 0.133 4.509 4.350 0.044 0.000 0.301 233 T C 0.586 175.349 174.700 0.105 0.000 1.019 233 T CA 0.142 62.287 62.100 0.076 0.000 1.152 233 T CB -0.015 68.903 68.868 0.084 0.000 0.966 233 T HN 0.431 nan 8.240 nan 0.000 0.540 234 R N 2.275 122.869 120.500 0.156 0.000 2.807 234 R HA 0.612 4.978 4.340 0.044 0.000 0.276 234 R C -3.450 172.956 176.300 0.176 0.000 0.979 234 R CA -2.637 53.554 56.100 0.151 0.000 0.928 234 R CB 1.076 31.428 30.300 0.087 0.000 1.191 234 R HN 0.240 nan 8.270 nan 0.000 0.471 235 P HA 0.136 nan 4.420 nan 0.000 0.276 235 P C -0.124 177.088 177.300 -0.146 0.000 1.235 235 P CA -0.141 62.868 63.100 -0.152 0.000 0.772 235 P CB 1.509 33.145 31.700 -0.107 0.000 0.871 236 A N 3.382 126.056 122.820 -0.243 0.000 2.067 236 A HA 0.295 4.641 4.320 0.044 0.000 0.217 236 A C 1.691 179.202 177.584 -0.121 0.000 1.156 236 A CA 1.408 53.362 52.037 -0.138 0.000 0.683 236 A CB -1.242 17.668 19.000 -0.149 0.000 0.808 236 A HN 0.679 nan 8.150 nan 0.000 0.455 237 G N -0.243 108.454 108.800 -0.171 0.000 2.201 237 G HA2 -0.238 3.748 3.960 0.044 0.000 0.212 237 G HA3 -0.238 3.748 3.960 0.044 0.000 0.212 237 G C 0.260 175.084 174.900 -0.126 0.000 0.994 237 G CA 0.794 45.819 45.100 -0.125 0.000 0.644 237 G HN 0.805 nan 8.290 nan 0.000 0.508 238 D N -0.609 119.701 120.400 -0.151 0.000 2.440 238 D HA 0.463 5.129 4.640 0.044 0.000 0.216 238 D C 1.655 177.862 176.300 -0.154 0.000 1.150 238 D CA 0.627 54.551 54.000 -0.126 0.000 0.832 238 D CB -0.102 40.640 40.800 -0.097 0.000 0.992 238 D HN 1.535 nan 8.370 nan 0.000 0.502 239 G N -0.061 108.604 108.800 -0.225 0.000 2.218 239 G HA2 -0.218 3.769 3.960 0.044 0.000 0.216 239 G HA3 -0.218 3.769 3.960 0.044 0.000 0.216 239 G C 0.502 175.218 174.900 -0.306 0.000 0.994 239 G CA 0.203 45.162 45.100 -0.235 0.000 0.637 239 G HN 0.759 nan 8.290 nan 0.000 0.505 240 T N -1.145 113.199 114.554 -0.349 0.000 2.923 240 T HA 0.824 5.200 4.350 0.044 0.000 0.281 240 T C -0.147 174.113 174.700 -0.733 0.000 0.995 240 T CA -0.754 61.160 62.100 -0.310 0.000 0.985 240 T CB 2.172 70.963 68.868 -0.128 0.000 1.114 240 T HN 0.378 nan 8.240 nan 0.000 0.548 241 F N -0.443 119.221 119.950 -0.476 0.000 2.631 241 F HA 0.646 5.196 4.527 0.040 0.000 0.328 241 F C 0.425 175.684 175.800 -0.901 0.000 1.067 241 F CA -1.042 56.565 58.000 -0.654 0.000 0.969 241 F CB 2.144 40.754 39.000 -0.650 0.000 1.332 241 F HN 0.563 nan 8.300 nan 0.000 0.490 242 Q N 0.595 120.286 119.800 -0.182 0.000 2.484 242 Q HA 0.698 5.064 4.340 0.044 0.000 0.285 242 Q C -1.446 174.771 176.000 0.361 0.000 1.097 242 Q CA -1.325 54.564 55.803 0.143 0.000 0.802 242 Q CB 3.793 32.660 28.738 0.216 0.000 1.444 242 Q HN 0.548 nan 8.270 nan 0.000 0.429 243 K N 0.869 121.552 120.400 0.472 0.000 2.660 243 K HA 0.419 4.766 4.320 0.044 0.000 0.285 243 K C -2.136 174.638 176.600 0.290 0.000 0.997 243 K CA -0.584 55.862 56.287 0.265 0.000 0.861 243 K CB 1.718 34.395 32.500 0.294 0.000 1.469 243 K HN 0.787 nan 8.250 nan 0.000 0.395 244 W N 0.618 121.921 121.300 0.005 0.000 3.146 244 W HA 0.797 5.480 4.660 0.038 0.000 0.319 244 W C -2.124 174.333 176.519 -0.104 0.000 1.258 244 W CA -0.990 56.265 57.345 -0.150 0.000 1.189 244 W CB 1.239 30.356 29.460 -0.572 0.000 1.412 244 W HN 0.722 nan 8.180 nan 0.000 0.567 245 A N 2.078 125.208 122.820 0.518 0.000 2.422 245 A HA 0.768 5.114 4.320 0.044 0.000 0.302 245 A C -0.752 177.209 177.584 0.627 0.000 1.041 245 A CA -0.376 51.973 52.037 0.520 0.000 0.708 245 A CB 1.684 20.886 19.000 0.337 0.000 1.257 245 A HN 0.989 nan 8.150 nan 0.000 0.414 246 S N 0.152 116.123 115.700 0.451 0.000 2.632 246 S HA 0.903 5.399 4.470 0.044 0.000 0.289 246 S C -0.501 173.990 174.600 -0.181 0.000 1.115 246 S CA -0.198 58.047 58.200 0.076 0.000 0.889 246 S CB 1.423 64.525 63.200 -0.164 0.000 1.116 246 S HN 2.067 nan 8.310 nan 0.000 0.486 247 V N -1.697 117.906 119.914 -0.520 0.000 2.888 247 V HA 0.781 4.927 4.120 0.044 0.000 0.309 247 V C -0.872 174.903 176.094 -0.532 0.000 1.114 247 V CA -0.924 61.043 62.300 -0.555 0.000 0.940 247 V CB 1.339 32.652 31.823 -0.849 0.000 1.021 247 V HN 0.797 nan 8.190 nan 0.000 0.426 248 V N 4.584 124.267 119.914 -0.385 0.000 2.364 248 V HA 0.612 4.758 4.120 0.044 0.000 0.272 248 V C 0.347 176.211 176.094 -0.382 0.000 1.036 248 V CA 0.069 62.167 62.300 -0.337 0.000 0.880 248 V CB 1.139 32.837 31.823 -0.210 0.000 0.991 248 V HN 1.087 nan 8.190 nan 0.000 0.460 249 V N 4.040 123.684 119.914 -0.450 0.000 3.046 249 V HA 0.765 4.912 4.120 0.044 0.000 0.316 249 V C -2.844 173.132 176.094 -0.197 0.000 1.104 249 V CA -3.119 58.928 62.300 -0.421 0.000 1.006 249 V CB 2.075 33.415 31.823 -0.804 0.000 1.058 249 V HN 0.606 nan 8.190 nan 0.000 0.440 250 P HA 0.241 nan 4.420 nan 0.000 0.271 250 P C -0.418 176.883 177.300 0.001 0.000 1.220 250 P CA -0.144 62.950 63.100 -0.010 0.000 0.768 250 P CB 0.439 32.167 31.700 0.046 0.000 0.848 251 L N 3.654 124.872 121.223 -0.009 0.000 2.540 251 L HA 0.285 4.651 4.340 0.044 0.000 0.276 251 L C 1.290 178.195 176.870 0.058 0.000 1.212 251 L CA 1.698 56.551 54.840 0.021 0.000 0.893 251 L CB -1.014 41.054 42.059 0.015 0.000 1.138 251 L HN 0.764 nan 8.230 nan 0.000 0.491 252 G N 3.366 112.223 108.800 0.094 0.000 2.132 252 G HA2 -0.257 3.729 3.960 0.044 0.000 0.234 252 G HA3 -0.257 3.729 3.960 0.044 0.000 0.234 252 G C 0.618 175.586 174.900 0.115 0.000 0.989 252 G CA 0.415 45.575 45.100 0.099 0.000 0.676 252 G HN 0.691 nan 8.290 nan 0.000 0.522 253 K N -0.887 119.603 120.400 0.150 0.000 2.586 253 K HA 0.198 4.544 4.320 0.044 0.000 0.198 253 K C 1.322 178.107 176.600 0.308 0.000 1.170 253 K CA 0.208 56.608 56.287 0.188 0.000 1.069 253 K CB 0.627 33.235 32.500 0.180 0.000 0.944 253 K HN 0.225 nan 8.250 nan 0.000 0.572 254 E N 1.403 121.775 120.200 0.285 0.000 2.070 254 E HA -0.246 4.130 4.350 0.044 0.000 0.197 254 E C 1.671 178.531 176.600 0.434 0.000 1.004 254 E CA 1.434 58.041 56.400 0.345 0.000 0.805 254 E CB 0.021 29.928 29.700 0.345 0.000 0.744 254 E HN 0.123 nan 8.360 nan 0.000 0.451 255 Q N 0.602 120.598 119.800 0.326 0.000 2.173 255 Q HA -0.172 4.194 4.340 0.044 0.000 0.208 255 Q C 1.340 177.458 176.000 0.197 0.000 0.989 255 Q CA 1.691 57.641 55.803 0.245 0.000 0.872 255 Q CB -0.347 28.484 28.738 0.155 0.000 0.909 255 Q HN 0.418 nan 8.270 nan 0.000 0.420 256 N N -1.386 117.395 118.700 0.135 0.000 2.519 256 N HA -0.121 4.646 4.740 0.044 0.000 0.186 256 N C -0.623 174.779 175.510 -0.181 0.000 1.062 256 N CA 0.082 53.088 53.050 -0.073 0.000 0.910 256 N CB 0.068 38.411 38.487 -0.241 0.000 0.958 256 N HN 0.203 nan 8.380 nan 0.000 0.445 257 Y N 0.262 120.666 120.300 0.174 0.000 2.361 257 Y HA 0.326 4.902 4.550 0.043 0.000 0.332 257 Y C 0.514 176.685 175.900 0.451 0.000 1.101 257 Y CA -0.965 57.304 58.100 0.281 0.000 1.137 257 Y CB 1.630 40.180 38.460 0.150 0.000 1.207 257 Y HN -0.185 nan 8.280 nan 0.000 0.463 258 T N -1.148 113.773 114.554 0.612 0.000 2.912 258 T HA 0.491 4.867 4.350 0.044 0.000 0.299 258 T C -1.109 173.609 174.700 0.031 0.000 1.052 258 T CA -0.846 61.448 62.100 0.323 0.000 0.996 258 T CB 1.079 70.035 68.868 0.147 0.000 1.070 258 T HN 0.822 nan 8.240 nan 0.000 0.465 259 c N 3.019 121.330 118.600 -0.481 0.000 2.376 259 c HA 0.802 5.399 4.570 0.044 0.000 0.335 259 c C -0.141 173.713 174.090 -0.393 0.000 1.229 259 c CA -0.532 55.272 56.329 -0.875 0.000 1.867 259 c CB 0.142 41.849 42.510 -1.339 0.000 2.319 259 c HN 1.015 nan 8.230 nan 0.000 0.515 260 R N 3.794 124.117 120.500 -0.294 0.000 2.599 260 R HA 0.702 5.068 4.340 0.044 0.000 0.295 260 R C -1.550 174.611 176.300 -0.231 0.000 0.963 260 R CA -0.578 55.374 56.100 -0.245 0.000 0.883 260 R CB 2.199 32.414 30.300 -0.142 0.000 1.171 260 R HN 0.606 nan 8.270 nan 0.000 0.450 261 V N 4.218 123.927 119.914 -0.343 0.000 2.409 261 V HA 0.378 4.525 4.120 0.044 0.000 0.291 261 V C -1.217 174.688 176.094 -0.315 0.000 1.020 261 V CA -0.816 61.360 62.300 -0.207 0.000 0.848 261 V CB 1.173 32.909 31.823 -0.145 0.000 0.990 261 V HN 0.597 nan 8.190 nan 0.000 0.430 262 Y N 3.781 124.038 120.300 -0.071 0.000 2.328 262 Y HA 0.664 5.240 4.550 0.044 0.000 0.337 262 Y C 0.131 176.014 175.900 -0.028 0.000 0.966 262 Y CA -0.528 57.543 58.100 -0.048 0.000 1.136 262 Y CB 1.201 39.623 38.460 -0.062 0.000 1.170 262 Y HN 0.656 nan 8.280 nan 0.000 0.470 263 H N 2.845 121.913 119.070 -0.004 0.000 2.996 263 H HA 0.153 4.740 4.556 0.052 0.000 0.368 263 H C 0.229 175.547 175.328 -0.018 0.000 1.185 263 H CA -0.527 55.487 56.048 -0.057 0.000 1.160 263 H CB 2.209 31.903 29.762 -0.113 0.000 1.820 263 H HN 0.927 nan 8.280 nan 0.000 0.547 264 E N 1.803 121.714 120.200 -0.483 0.000 2.472 264 E HA -0.035 4.341 4.350 0.044 0.000 0.200 264 E C 0.957 177.530 176.600 -0.045 0.000 1.046 264 E CA 0.871 57.134 56.400 -0.228 0.000 0.871 264 E CB 0.040 29.582 29.700 -0.263 0.000 0.806 264 E HN 0.659 nan 8.360 nan 0.000 0.533 265 G N 0.764 109.665 108.800 0.168 0.000 2.939 265 G HA2 0.111 4.097 3.960 0.044 0.000 0.210 265 G HA3 0.111 4.097 3.960 0.044 0.000 0.210 265 G C 0.249 175.253 174.900 0.173 0.000 1.160 265 G CA -0.277 44.984 45.100 0.268 0.000 0.770 265 G HN 0.063 nan 8.290 nan 0.000 0.543 266 L N 2.154 123.462 121.223 0.143 0.000 2.277 266 L HA 0.381 4.747 4.340 0.044 0.000 0.284 266 L C -0.909 175.983 176.870 0.036 0.000 1.028 266 L CA -2.412 52.470 54.840 0.070 0.000 0.835 266 L CB 1.796 43.881 42.059 0.043 0.000 1.215 266 L HN -0.107 nan 8.230 nan 0.000 0.425 267 P HA -0.106 nan 4.420 nan 0.000 0.216 267 P C -0.038 177.267 177.300 0.008 0.000 1.150 267 P CA 1.171 64.283 63.100 0.019 0.000 0.837 267 P CB 0.620 32.332 31.700 0.019 0.000 0.786 268 E N -0.181 120.014 120.200 -0.008 0.000 2.238 268 E HA 0.424 4.800 4.350 0.044 0.000 0.267 268 E C -2.524 174.027 176.600 -0.083 0.000 0.887 268 E CA -2.708 53.673 56.400 -0.032 0.000 0.769 268 E CB 1.301 30.984 29.700 -0.029 0.000 1.187 268 E HN 0.057 nan 8.360 nan 0.000 0.416 269 P HA 0.144 nan 4.420 nan 0.000 0.271 269 P C -0.157 176.974 177.300 -0.282 0.000 1.216 269 P CA -0.097 62.785 63.100 -0.362 0.000 0.776 269 P CB 0.549 31.806 31.700 -0.738 0.000 0.881 270 L N 1.901 122.964 121.223 -0.267 0.000 2.453 270 L HA 0.359 4.726 4.340 0.044 0.000 0.261 270 L C 0.537 177.291 176.870 -0.194 0.000 1.179 270 L CA 0.289 55.024 54.840 -0.174 0.000 0.813 270 L CB 0.344 42.331 42.059 -0.121 0.000 1.110 270 L HN 0.315 nan 8.230 nan 0.000 0.466 271 T N 2.902 117.383 114.554 -0.122 0.000 3.008 271 T HA 0.577 4.954 4.350 0.044 0.000 0.328 271 T C -0.569 174.095 174.700 -0.061 0.000 1.020 271 T CA -0.453 61.586 62.100 -0.102 0.000 1.043 271 T CB 0.838 69.665 68.868 -0.068 0.000 1.010 271 T HN 0.131 nan 8.240 nan 0.000 0.466 272 L N 2.931 124.107 121.223 -0.077 0.000 2.286 272 L HA 0.918 5.285 4.340 0.044 0.000 0.265 272 L C 0.164 177.058 176.870 0.040 0.000 1.012 272 L CA -1.067 53.764 54.840 -0.015 0.000 0.818 272 L CB 1.306 43.361 42.059 -0.007 0.000 1.337 272 L HN 0.669 nan 8.230 nan 0.000 0.438 273 R N -1.164 119.419 120.500 0.139 0.000 2.712 273 R HA 0.323 4.689 4.340 0.044 0.000 0.272 273 R C -1.319 175.179 176.300 0.330 0.000 1.032 273 R CA -0.872 55.397 56.100 0.282 0.000 0.874 273 R CB 0.742 31.187 30.300 0.241 0.000 1.256 273 R HN 0.690 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.438 121.300 0.230 0.000 2.388 274 W HA 0.000 4.685 4.660 0.041 0.000 0.303 274 W CA 0.000 57.449 57.345 0.174 0.000 1.226 274 W CB 0.000 29.581 29.460 0.201 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535