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 2zok_1_E 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 HPRXXXXXTL DATA SEQUENCE RcWALGFYPA DITLTWXXXX XXXXXXXXLV ETRPAGDGTF QKWASVVVXX DATA SEQUENCE XXXQNYTcRV YHEGLPEPLT LRWER 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 0.000 177.012 177.300 -0.479 0.000 1.155 2 P CA 0.000 62.957 63.100 -0.238 0.000 0.800 2 P CB 0.000 31.615 31.700 -0.142 0.000 0.726 3 H N 0.009 119.055 119.070 -0.041 0.000 2.928 3 H HA 0.842 5.400 4.556 0.003 0.000 0.371 3 H C -0.593 174.698 175.328 -0.061 0.000 1.186 3 H CA -0.451 55.540 56.048 -0.096 0.000 1.134 3 H CB 2.638 32.265 29.762 -0.225 0.000 1.824 3 H HN 0.620 nan 8.280 nan 0.000 0.554 4 S N 1.312 117.054 115.700 0.070 0.000 2.565 4 S HA 0.615 5.087 4.470 0.003 0.000 0.269 4 S C -0.998 173.633 174.600 0.050 0.000 1.153 4 S CA -0.965 57.267 58.200 0.054 0.000 0.835 4 S CB 2.713 65.930 63.200 0.028 0.000 1.122 4 S HN 0.593 nan 8.310 nan 0.000 0.462 5 M N 1.810 121.466 119.600 0.092 0.000 2.386 5 M HA 0.672 5.154 4.480 0.003 0.000 0.293 5 M C -1.721 174.700 176.300 0.202 0.000 1.120 5 M CA -0.348 55.031 55.300 0.132 0.000 0.909 5 M CB 1.754 34.468 32.600 0.190 0.000 1.661 5 M HN 0.808 nan 8.290 nan 0.000 0.452 6 R N 2.925 123.554 120.500 0.214 0.000 2.725 6 R HA 0.470 4.812 4.340 0.003 0.000 0.277 6 R C -2.126 174.334 176.300 0.267 0.000 0.987 6 R CA -0.591 55.703 56.100 0.323 0.000 0.901 6 R CB 1.985 32.487 30.300 0.336 0.000 1.207 6 R HN 0.738 nan 8.270 nan 0.000 0.463 7 Y N 1.348 121.920 120.300 0.452 0.000 2.341 7 Y HA 0.441 4.993 4.550 0.003 0.000 0.338 7 Y C -0.347 175.892 175.900 0.565 0.000 0.965 7 Y CA -0.531 57.812 58.100 0.404 0.000 1.108 7 Y CB 1.396 40.025 38.460 0.282 0.000 1.180 7 Y HN 0.310 nan 8.280 nan 0.000 0.458 8 F N 2.840 122.970 119.950 0.300 0.000 2.402 8 F HA 0.418 4.947 4.527 0.003 0.000 0.355 8 F C -0.065 175.822 175.800 0.145 0.000 1.123 8 F CA -1.584 56.555 58.000 0.232 0.000 1.021 8 F CB 1.180 40.357 39.000 0.294 0.000 1.160 8 F HN 0.430 nan 8.300 nan 0.000 0.451 9 E N 1.660 122.003 120.200 0.239 0.000 2.238 9 E HA 0.653 5.005 4.350 0.003 0.000 0.267 9 E C -0.929 175.677 176.600 0.010 0.000 0.887 9 E CA -0.845 55.573 56.400 0.030 0.000 0.769 9 E CB 2.434 32.205 29.700 0.119 0.000 1.187 9 E HN 0.364 nan 8.360 nan 0.000 0.416 10 T N 0.982 115.407 114.554 -0.215 0.000 2.916 10 T HA 0.639 4.990 4.350 0.003 0.000 0.298 10 T C -1.137 173.490 174.700 -0.122 0.000 1.031 10 T CA -0.752 61.325 62.100 -0.039 0.000 0.993 10 T CB 1.597 70.461 68.868 -0.007 0.000 1.045 10 T HN 0.506 nan 8.240 nan 0.000 0.454 11 A N 2.280 125.199 122.820 0.166 0.000 2.343 11 A HA 0.794 5.116 4.320 0.003 0.000 0.308 11 A C -0.918 176.814 177.584 0.247 0.000 1.092 11 A CA -0.662 51.519 52.037 0.240 0.000 0.751 11 A CB 1.181 20.431 19.000 0.418 0.000 1.203 11 A HN 0.672 nan 8.150 nan 0.000 0.452 12 V N 3.012 123.026 119.914 0.167 0.000 2.407 12 V HA 0.451 4.573 4.120 0.003 0.000 0.291 12 V C 0.594 176.762 176.094 0.122 0.000 1.018 12 V CA -0.356 62.023 62.300 0.131 0.000 0.842 12 V CB 1.457 33.323 31.823 0.073 0.000 0.996 12 V HN 1.091 nan 8.190 nan 0.000 0.426 13 S N 5.607 121.389 115.700 0.138 0.000 2.603 13 S HA 0.649 5.121 4.470 0.003 0.000 0.268 13 S C -0.201 174.437 174.600 0.064 0.000 1.317 13 S CA -0.676 57.596 58.200 0.120 0.000 1.012 13 S CB 0.935 64.235 63.200 0.166 0.000 0.926 13 S HN 0.683 nan 8.310 nan 0.000 0.539 14 R N 1.237 121.769 120.500 0.054 0.000 2.476 14 R HA 0.463 4.805 4.340 0.003 0.000 0.305 14 R C -2.974 173.340 176.300 0.024 0.000 0.965 14 R CA -1.941 54.175 56.100 0.027 0.000 0.867 14 R CB 1.475 31.791 30.300 0.026 0.000 1.176 14 R HN 0.461 nan 8.270 nan 0.000 0.447 15 P HA 0.106 nan 4.420 nan 0.000 0.262 15 P C 0.199 177.506 177.300 0.011 0.000 1.182 15 P CA 0.699 63.806 63.100 0.010 0.000 0.761 15 P CB 0.826 32.523 31.700 -0.005 0.000 0.795 16 G N 1.510 110.318 108.800 0.014 0.000 2.466 16 G HA2 -0.177 3.785 3.960 0.003 0.000 0.316 16 G HA3 -0.177 3.785 3.960 0.003 0.000 0.316 16 G C 0.384 175.292 174.900 0.014 0.000 1.270 16 G CA -0.375 44.731 45.100 0.011 0.000 0.982 16 G HN 0.393 nan 8.290 nan 0.000 0.506 17 L N 0.373 121.603 121.223 0.011 0.000 2.362 17 L HA 0.219 4.561 4.340 0.003 0.000 0.219 17 L C 1.399 178.278 176.870 0.015 0.000 1.134 17 L CA 0.918 55.765 54.840 0.011 0.000 0.807 17 L CB -0.531 41.532 42.059 0.008 0.000 0.927 17 L HN 0.532 nan 8.230 nan 0.000 0.447 18 E N 1.549 121.758 120.200 0.016 0.000 2.452 18 E HA -0.009 4.343 4.350 0.003 0.000 0.261 18 E C 0.150 176.769 176.600 0.031 0.000 0.987 18 E CA -0.081 56.332 56.400 0.022 0.000 0.926 18 E CB 0.557 30.269 29.700 0.019 0.000 0.934 18 E HN 0.175 nan 8.360 nan 0.000 0.452 19 E N 3.220 123.442 120.200 0.037 0.000 2.342 19 E HA 0.230 4.582 4.350 0.003 0.000 0.257 19 E C -2.149 174.492 176.600 0.069 0.000 1.150 19 E CA -1.857 54.574 56.400 0.051 0.000 0.926 19 E CB -0.012 29.718 29.700 0.050 0.000 1.074 19 E HN 0.293 nan 8.360 nan 0.000 0.449 20 P HA 0.078 nan 4.420 nan 0.000 0.271 20 P C -0.375 176.996 177.300 0.119 0.000 1.233 20 P CA 0.026 63.195 63.100 0.116 0.000 0.789 20 P CB 0.493 32.290 31.700 0.163 0.000 0.951 21 R N 1.971 122.536 120.500 0.108 0.000 2.221 21 R HA 0.283 4.624 4.340 0.003 0.000 0.327 21 R C -1.277 175.107 176.300 0.140 0.000 1.033 21 R CA -0.513 55.648 56.100 0.101 0.000 0.887 21 R CB 0.023 30.350 30.300 0.046 0.000 1.057 21 R HN 0.479 nan 8.270 nan 0.000 0.455 22 Y N 6.015 126.337 120.300 0.036 0.000 2.331 22 Y HA 0.484 5.036 4.550 0.003 0.000 0.338 22 Y C -1.046 174.882 175.900 0.046 0.000 0.992 22 Y CA -0.729 57.365 58.100 -0.009 0.000 1.121 22 Y CB 0.890 39.336 38.460 -0.023 0.000 1.184 22 Y HN 0.481 nan 8.280 nan 0.000 0.469 23 I N 5.100 125.262 120.570 -0.680 0.000 2.582 23 I HA 0.348 4.520 4.170 0.003 0.000 0.292 23 I C -0.798 174.885 176.117 -0.723 0.000 1.066 23 I CA -0.813 60.191 61.300 -0.495 0.000 1.053 23 I CB 2.144 40.013 38.000 -0.217 0.000 1.241 23 I HN 0.549 nan 8.210 nan 0.000 0.421 24 S N 5.011 120.451 115.700 -0.433 0.000 2.502 24 S HA 0.765 5.237 4.470 0.003 0.000 0.304 24 S C -1.034 173.592 174.600 0.042 0.000 1.097 24 S CA -0.459 57.643 58.200 -0.163 0.000 1.045 24 S CB 1.463 64.659 63.200 -0.006 0.000 1.019 24 S HN 0.312 nan 8.310 nan 0.000 0.481 25 V N 3.776 123.735 119.914 0.075 0.000 2.531 25 V HA 0.701 4.822 4.120 0.003 0.000 0.301 25 V C 0.775 176.658 176.094 -0.353 0.000 1.034 25 V CA -0.715 61.498 62.300 -0.145 0.000 0.865 25 V CB 1.448 33.122 31.823 -0.248 0.000 0.995 25 V HN 0.960 nan 8.190 nan 0.000 0.424 26 G N 2.928 111.357 108.800 -0.618 0.000 2.377 26 G HA2 0.614 4.576 3.960 0.003 0.000 0.299 26 G HA3 0.614 4.576 3.960 0.003 0.000 0.299 26 G C -1.463 173.059 174.900 -0.628 0.000 1.150 26 G CA -0.232 44.283 45.100 -0.975 0.000 0.847 26 G HN 0.518 nan 8.290 nan 0.000 0.501 27 Y N 0.311 120.601 120.300 -0.016 0.000 2.446 27 Y HA 0.527 5.079 4.550 0.003 0.000 0.345 27 Y C -0.073 175.839 175.900 0.020 0.000 0.984 27 Y CA -0.859 57.283 58.100 0.070 0.000 1.058 27 Y CB 2.877 41.237 38.460 -0.166 0.000 1.220 27 Y HN 0.335 nan 8.280 nan 0.000 0.455 28 V N 2.790 122.772 119.914 0.113 0.000 2.444 28 V HA 0.243 4.365 4.120 0.003 0.000 0.294 28 V C -0.796 175.357 176.094 0.098 0.000 1.022 28 V CA -1.045 61.230 62.300 -0.041 0.000 0.850 28 V CB 1.388 33.053 31.823 -0.262 0.000 0.992 28 V HN 0.907 nan 8.190 nan 0.000 0.426 29 D N 4.431 124.872 120.400 0.069 0.000 2.751 29 D HA -0.193 4.449 4.640 0.003 0.000 0.233 29 D C 0.854 177.208 176.300 0.090 0.000 1.149 29 D CA 1.326 55.369 54.000 0.072 0.000 0.682 29 D CB -0.887 39.973 40.800 0.099 0.000 1.068 29 D HN 0.842 nan 8.370 nan 0.000 0.429 30 N N -2.599 116.144 118.700 0.071 0.000 2.948 30 N HA -0.251 4.490 4.740 0.003 0.000 0.239 30 N C 0.188 175.810 175.510 0.186 0.000 0.954 30 N CA 1.510 54.571 53.050 0.017 0.000 0.941 30 N CB -0.781 37.672 38.487 -0.055 0.000 1.101 30 N HN 0.514 nan 8.380 nan 0.000 0.579 31 K N 1.903 122.491 120.400 0.314 0.000 2.244 31 K HA 0.328 4.650 4.320 0.003 0.000 0.260 31 K C -0.214 176.608 176.600 0.370 0.000 0.951 31 K CA -0.548 55.960 56.287 0.368 0.000 0.826 31 K CB 1.378 34.079 32.500 0.336 0.000 1.108 31 K HN 0.142 nan 8.250 nan 0.000 0.433 32 E N 3.539 123.901 120.200 0.271 0.000 2.465 32 E HA -0.034 4.318 4.350 0.003 0.000 0.260 32 E C -0.281 176.321 176.600 0.002 0.000 0.980 32 E CA 0.186 56.546 56.400 -0.066 0.000 0.927 32 E CB 0.304 29.925 29.700 -0.132 0.000 0.934 32 E HN 0.637 nan 8.360 nan 0.000 0.459 33 F N 3.821 123.583 119.950 -0.313 0.000 2.819 33 F HA 0.248 4.776 4.527 0.003 0.000 0.325 33 F C -0.598 175.026 175.800 -0.294 0.000 1.041 33 F CA -0.080 57.694 58.000 -0.378 0.000 1.184 33 F CB 0.300 39.022 39.000 -0.462 0.000 1.019 33 F HN 0.165 nan 8.300 nan 0.000 0.590 34 V N -0.232 119.189 119.914 -0.821 0.000 3.087 34 V HA 0.734 4.856 4.120 0.003 0.000 0.306 34 V C -1.096 174.887 176.094 -0.186 0.000 1.187 34 V CA -1.071 60.964 62.300 -0.442 0.000 0.999 34 V CB 1.949 33.474 31.823 -0.496 0.000 1.049 34 V HN 0.521 nan 8.190 nan 0.000 0.431 35 R N 2.400 122.941 120.500 0.068 0.000 2.626 35 R HA 0.676 5.018 4.340 0.003 0.000 0.274 35 R C -2.525 173.787 176.300 0.020 0.000 1.031 35 R CA -0.544 55.575 56.100 0.031 0.000 0.898 35 R CB 2.397 32.639 30.300 -0.098 0.000 1.222 35 R HN 0.915 nan 8.270 nan 0.000 0.455 36 F N 2.981 122.714 119.950 -0.362 0.000 2.532 36 F HA 0.499 5.028 4.527 0.003 0.000 0.321 36 F C -1.280 174.328 175.800 -0.320 0.000 1.089 36 F CA -0.538 57.146 58.000 -0.525 0.000 0.926 36 F CB 1.902 40.283 39.000 -1.032 0.000 1.168 36 F HN 0.487 nan 8.300 nan 0.000 0.459 37 D N 2.593 122.462 120.400 -0.886 0.000 2.736 37 D HA 0.153 4.795 4.640 0.003 0.000 0.243 37 D C 0.385 176.308 176.300 -0.629 0.000 1.304 37 D CA -0.057 53.644 54.000 -0.500 0.000 0.934 37 D CB 2.114 42.727 40.800 -0.311 0.000 1.382 37 D HN 0.571 nan 8.370 nan 0.000 0.571 38 S N 2.354 117.926 115.700 -0.213 0.000 2.469 38 S HA -0.148 4.324 4.470 0.003 0.000 0.238 38 S C 1.009 175.548 174.600 -0.102 0.000 0.998 38 S CA 0.771 58.935 58.200 -0.060 0.000 0.957 38 S CB 0.114 63.449 63.200 0.225 0.000 0.764 38 S HN 0.356 nan 8.310 nan 0.000 0.514 39 D N 2.049 122.380 120.400 -0.114 0.000 2.355 39 D HA 0.406 5.048 4.640 0.003 0.000 0.218 39 D C 0.880 177.106 176.300 -0.123 0.000 1.004 39 D CA 0.484 54.429 54.000 -0.091 0.000 0.880 39 D CB -0.054 40.705 40.800 -0.069 0.000 0.911 39 D HN 0.617 nan 8.370 nan 0.000 0.528 40 A N 0.516 123.221 122.820 -0.192 0.000 2.406 40 A HA 0.106 4.428 4.320 0.003 0.000 0.243 40 A C 1.230 178.731 177.584 -0.140 0.000 1.082 40 A CA -0.157 51.770 52.037 -0.183 0.000 0.786 40 A CB 0.434 19.281 19.000 -0.256 0.000 1.029 40 A HN -0.020 nan 8.150 nan 0.000 0.495 41 E N 0.582 120.715 120.200 -0.111 0.000 2.047 41 E HA -0.122 4.230 4.350 0.003 0.000 0.191 41 E C 0.825 177.379 176.600 -0.077 0.000 0.987 41 E CA 1.635 57.986 56.400 -0.080 0.000 0.799 41 E CB -0.039 29.621 29.700 -0.067 0.000 0.752 41 E HN 0.718 nan 8.360 nan 0.000 0.449 42 N N 0.955 119.600 118.700 -0.092 0.000 2.564 42 N HA 0.191 4.933 4.740 0.003 0.000 0.248 42 N C -2.726 172.702 175.510 -0.136 0.000 0.986 42 N CA -1.991 51.009 53.050 -0.083 0.000 0.921 42 N CB 0.945 39.401 38.487 -0.052 0.000 1.136 42 N HN -0.189 nan 8.380 nan 0.000 0.509 43 P HA 0.209 nan 4.420 nan 0.000 0.270 43 P C -1.015 176.181 177.300 -0.173 0.000 1.242 43 P CA 0.167 63.039 63.100 -0.379 0.000 0.768 43 P CB 0.560 32.012 31.700 -0.413 0.000 0.820 44 R N 2.023 122.401 120.500 -0.205 0.000 2.710 44 R HA 0.366 4.708 4.340 0.003 0.000 0.270 44 R C -0.839 175.556 176.300 0.158 0.000 1.021 44 R CA -0.921 55.254 56.100 0.125 0.000 0.889 44 R CB 1.165 31.519 30.300 0.090 0.000 1.243 44 R HN 0.270 nan 8.270 nan 0.000 0.464 45 Y N 1.598 122.123 120.300 0.375 0.000 2.620 45 Y HA 0.006 4.558 4.550 0.003 0.000 0.330 45 Y C 0.529 176.493 175.900 0.105 0.000 1.186 45 Y CA 0.928 59.228 58.100 0.334 0.000 1.467 45 Y CB 0.608 39.326 38.460 0.430 0.000 1.262 45 Y HN 0.190 nan 8.280 nan 0.000 0.550 46 E N 5.673 125.962 120.200 0.148 0.000 2.227 46 E HA 0.320 4.672 4.350 0.003 0.000 0.268 46 E C -2.704 173.782 176.600 -0.189 0.000 0.907 46 E CA -2.422 53.840 56.400 -0.230 0.000 0.786 46 E CB 1.484 31.056 29.700 -0.213 0.000 1.191 46 E HN 0.288 nan 8.360 nan 0.000 0.411 47 P HA 0.176 nan 4.420 nan 0.000 0.271 47 P C 0.136 177.331 177.300 -0.175 0.000 1.216 47 P CA -0.150 62.864 63.100 -0.144 0.000 0.771 47 P CB 1.015 32.605 31.700 -0.183 0.000 0.864 48 R N 1.139 121.522 120.500 -0.194 0.000 2.509 48 R HA 0.408 4.750 4.340 0.003 0.000 0.297 48 R C 0.422 176.600 176.300 -0.203 0.000 0.951 48 R CA -0.150 55.839 56.100 -0.185 0.000 1.103 48 R CB 0.860 31.053 30.300 -0.178 0.000 1.283 48 R HN 0.512 nan 8.270 nan 0.000 0.534 49 A N 1.819 124.440 122.820 -0.331 0.000 2.374 49 A HA 0.580 4.902 4.320 0.003 0.000 0.317 49 A C -1.950 175.349 177.584 -0.474 0.000 1.094 49 A CA -1.454 50.312 52.037 -0.452 0.000 0.765 49 A CB 1.733 20.270 19.000 -0.771 0.000 1.268 49 A HN -0.190 nan 8.150 nan 0.000 0.438 50 P HA -0.143 nan 4.420 nan 0.000 0.216 50 P C 1.243 178.558 177.300 0.026 0.000 1.153 50 P CA 1.446 64.515 63.100 -0.052 0.000 0.848 50 P CB -0.215 31.532 31.700 0.079 0.000 0.787 51 W N -1.324 120.024 121.300 0.080 0.000 2.848 51 W HA 0.071 4.733 4.660 0.002 0.000 0.241 51 W C 0.954 177.547 176.519 0.122 0.000 1.289 51 W CA 0.063 57.463 57.345 0.091 0.000 1.396 51 W CB -1.429 28.081 29.460 0.083 0.000 1.138 51 W HN -0.100 nan 8.180 nan 0.000 0.677 52 M N 1.239 120.775 119.600 -0.107 0.000 2.501 52 M HA -0.003 4.479 4.480 0.003 0.000 0.261 52 M C 1.709 178.143 176.300 0.224 0.000 1.129 52 M CA 0.834 56.136 55.300 0.003 0.000 1.126 52 M CB -0.759 31.760 32.600 -0.134 0.000 1.359 52 M HN 0.119 nan 8.290 nan 0.000 0.471 53 E N -0.097 120.190 120.200 0.145 0.000 2.409 53 E HA -0.208 4.144 4.350 0.003 0.000 0.198 53 E C 1.718 178.440 176.600 0.205 0.000 1.024 53 E CA 0.495 56.996 56.400 0.168 0.000 0.861 53 E CB -0.213 29.524 29.700 0.061 0.000 0.788 53 E HN 0.581 nan 8.360 nan 0.000 0.521 54 Q N 1.076 120.993 119.800 0.195 0.000 2.170 54 Q HA -0.114 4.228 4.340 0.003 0.000 0.203 54 Q C 0.296 176.396 176.000 0.166 0.000 0.976 54 Q CA 0.776 56.684 55.803 0.175 0.000 0.858 54 Q CB 0.321 29.172 28.738 0.189 0.000 0.907 54 Q HN 0.100 nan 8.270 nan 0.000 0.433 55 E N 0.679 120.972 120.200 0.154 0.000 2.376 55 E HA 0.091 4.442 4.350 0.003 0.000 0.266 55 E C -0.066 176.674 176.600 0.234 0.000 1.009 55 E CA 0.347 56.762 56.400 0.026 0.000 0.902 55 E CB 0.786 30.171 29.700 -0.525 0.000 0.972 55 E HN 0.347 nan 8.360 nan 0.000 0.439 56 G N 3.248 112.161 108.800 0.189 0.000 2.621 56 G HA2 0.160 4.122 3.960 0.003 0.000 0.271 56 G HA3 0.160 4.122 3.960 0.003 0.000 0.271 56 G C -1.528 173.579 174.900 0.346 0.000 1.236 56 G CA -0.974 44.277 45.100 0.251 0.000 0.958 56 G HN 0.289 nan 8.290 nan 0.000 0.512 57 P HA -0.076 nan 4.420 nan 0.000 0.217 57 P C 1.434 178.899 177.300 0.275 0.000 1.148 57 P CA 1.209 64.513 63.100 0.340 0.000 0.828 57 P CB 0.262 32.088 31.700 0.209 0.000 0.783 58 E N -2.029 118.288 120.200 0.196 0.000 2.152 58 E HA -0.196 4.156 4.350 0.003 0.000 0.192 58 E C 1.910 178.567 176.600 0.095 0.000 0.983 58 E CA 0.608 57.091 56.400 0.138 0.000 0.818 58 E CB -0.483 29.290 29.700 0.122 0.000 0.758 58 E HN 0.320 nan 8.360 nan 0.000 0.467 59 Y N -0.057 120.207 120.300 -0.060 0.000 2.114 59 Y HA -0.272 4.279 4.550 0.002 0.000 0.284 59 Y C 1.667 177.369 175.900 -0.329 0.000 1.143 59 Y CA 1.832 59.771 58.100 -0.269 0.000 1.135 59 Y CB -0.393 37.785 38.460 -0.471 0.000 0.980 59 Y HN 0.049 nan 8.280 nan 0.000 0.499 60 W N 0.946 122.342 121.300 0.161 0.000 2.381 60 W HA -0.128 4.534 4.660 0.003 0.000 0.301 60 W C 2.616 179.152 176.519 0.028 0.000 1.205 60 W CA 1.440 58.839 57.345 0.090 0.000 1.285 60 W CB -0.620 28.942 29.460 0.170 0.000 1.133 60 W HN 0.190 nan 8.180 nan 0.000 0.521 61 E N 1.309 121.648 120.200 0.233 0.000 2.038 61 E HA -0.319 4.033 4.350 0.003 0.000 0.195 61 E C 2.316 178.938 176.600 0.037 0.000 1.000 61 E CA 1.729 58.209 56.400 0.134 0.000 0.803 61 E CB -0.337 29.433 29.700 0.115 0.000 0.750 61 E HN 0.230 nan 8.360 nan 0.000 0.448 62 R N 0.113 120.580 120.500 -0.055 0.000 2.081 62 R HA -0.152 4.190 4.340 0.003 0.000 0.235 62 R C 2.233 178.413 176.300 -0.200 0.000 1.131 62 R CA 1.687 57.708 56.100 -0.132 0.000 0.960 62 R CB -0.003 30.191 30.300 -0.177 0.000 0.856 62 R HN 0.188 nan 8.270 nan 0.000 0.436 63 E N -0.247 119.761 120.200 -0.320 0.000 2.072 63 E HA -0.113 4.239 4.350 0.003 0.000 0.191 63 E C 1.968 178.629 176.600 0.102 0.000 0.985 63 E CA 1.655 57.860 56.400 -0.325 0.000 0.801 63 E CB -0.329 28.953 29.700 -0.697 0.000 0.750 63 E HN 0.364 nan 8.360 nan 0.000 0.452 64 T N 1.808 116.494 114.554 0.219 0.000 2.788 64 T HA -0.151 4.201 4.350 0.003 0.000 0.268 64 T C 1.925 176.659 174.700 0.056 0.000 1.044 64 T CA 1.193 63.442 62.100 0.247 0.000 1.139 64 T CB -0.105 68.935 68.868 0.287 0.000 0.867 64 T HN 0.211 nan 8.240 nan 0.000 0.454 65 Q N 0.718 120.530 119.800 0.020 0.000 2.096 65 Q HA -0.097 4.245 4.340 0.003 0.000 0.204 65 Q C 2.426 178.382 176.000 -0.073 0.000 0.982 65 Q CA 1.310 57.098 55.803 -0.025 0.000 0.850 65 Q CB -0.116 28.607 28.738 -0.026 0.000 0.901 65 Q HN 0.481 nan 8.270 nan 0.000 0.422 66 K N 0.331 120.679 120.400 -0.087 0.000 2.026 66 K HA -0.121 4.201 4.320 0.003 0.000 0.208 66 K C 2.201 178.704 176.600 -0.161 0.000 1.048 66 K CA 1.154 57.372 56.287 -0.115 0.000 0.929 66 K CB -0.273 32.140 32.500 -0.145 0.000 0.713 66 K HN 0.149 nan 8.250 nan 0.000 0.439 67 A N 2.329 125.031 122.820 -0.196 0.000 1.908 67 A HA -0.217 4.104 4.320 0.003 0.000 0.218 67 A C 1.989 179.167 177.584 -0.677 0.000 1.181 67 A CA 1.611 53.309 52.037 -0.564 0.000 0.627 67 A CB -0.302 17.896 19.000 -1.337 0.000 0.818 67 A HN 0.123 nan 8.150 nan 0.000 0.445 68 K N -0.670 119.474 120.400 -0.427 0.000 2.063 68 K HA -0.132 4.190 4.320 0.003 0.000 0.208 68 K C 2.181 178.667 176.600 -0.191 0.000 1.048 68 K CA 1.296 57.441 56.287 -0.237 0.000 0.928 68 K CB -1.103 31.352 32.500 -0.075 0.000 0.713 68 K HN 0.486 nan 8.250 nan 0.000 0.442 69 G N 2.067 110.778 108.800 -0.148 0.000 2.491 69 G HA2 -0.295 3.667 3.960 0.003 0.000 0.218 69 G HA3 -0.295 3.667 3.960 0.003 0.000 0.218 69 G C 1.519 176.388 174.900 -0.053 0.000 1.180 69 G CA 0.648 45.699 45.100 -0.082 0.000 0.774 69 G HN 0.277 nan 8.290 nan 0.000 0.562 70 Q N 0.132 119.840 119.800 -0.153 0.000 2.084 70 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 70 Q C 2.384 178.230 176.000 -0.256 0.000 0.978 70 Q CA 1.507 57.254 55.803 -0.093 0.000 0.844 70 Q CB -0.493 28.125 28.738 -0.200 0.000 0.898 70 Q HN 0.795 nan 8.270 nan 0.000 0.426 71 E N 0.362 120.094 120.200 -0.781 0.000 2.070 71 E HA -0.239 4.112 4.350 0.003 0.000 0.197 71 E C 1.886 178.452 176.600 -0.056 0.000 1.004 71 E CA 1.191 57.255 56.400 -0.560 0.000 0.805 71 E CB 0.247 29.707 29.700 -0.400 0.000 0.744 71 E HN 0.255 nan 8.360 nan 0.000 0.451 72 Q N -0.423 119.371 119.800 -0.009 0.000 2.079 72 Q HA -0.180 4.162 4.340 0.003 0.000 0.200 72 Q C 1.804 177.878 176.000 0.124 0.000 0.974 72 Q CA 1.420 57.255 55.803 0.053 0.000 0.840 72 Q CB -0.740 28.016 28.738 0.029 0.000 0.898 72 Q HN 0.513 nan 8.270 nan 0.000 0.430 73 W N 0.608 121.915 121.300 0.011 0.000 2.338 73 W HA -0.229 4.433 4.660 0.003 0.000 0.304 73 W C 1.720 178.258 176.519 0.031 0.000 1.212 73 W CA 1.424 58.781 57.345 0.019 0.000 1.264 73 W CB -0.341 29.143 29.460 0.040 0.000 1.142 73 W HN 0.046 nan 8.180 nan 0.000 0.512 74 F N 0.316 120.469 119.950 0.338 0.000 2.146 74 F HA -0.101 4.427 4.527 0.003 0.000 0.298 74 F C 2.561 178.381 175.800 0.034 0.000 1.096 74 F CA 1.971 60.134 58.000 0.271 0.000 1.275 74 F CB -1.000 38.218 39.000 0.363 0.000 1.008 74 F HN -0.259 nan 8.300 nan 0.000 0.480 75 R N -0.108 120.506 120.500 0.190 0.000 2.094 75 R HA -0.177 4.164 4.340 0.003 0.000 0.239 75 R C 2.155 178.415 176.300 -0.066 0.000 1.137 75 R CA 1.917 58.054 56.100 0.062 0.000 0.943 75 R CB -1.086 29.242 30.300 0.046 0.000 0.850 75 R HN 0.158 nan 8.270 nan 0.000 0.433 76 V N 0.494 120.319 119.914 -0.149 0.000 2.295 76 V HA -0.240 3.882 4.120 0.003 0.000 0.246 76 V C 2.234 178.098 176.094 -0.383 0.000 1.049 76 V CA 2.044 64.192 62.300 -0.253 0.000 1.024 76 V CB -0.402 31.244 31.823 -0.296 0.000 0.648 76 V HN 0.320 nan 8.190 nan 0.000 0.447 77 S N -0.088 115.275 115.700 -0.561 0.000 2.382 77 S HA -0.095 4.377 4.470 0.003 0.000 0.228 77 S C 1.921 176.239 174.600 -0.470 0.000 1.027 77 S CA 1.324 59.131 58.200 -0.655 0.000 0.991 77 S CB -0.362 62.222 63.200 -1.026 0.000 0.823 77 S HN 0.442 nan 8.310 nan 0.000 0.469 78 L N 1.115 122.170 121.223 -0.279 0.000 2.042 78 L HA -0.146 4.195 4.340 0.003 0.000 0.210 78 L C 2.731 179.459 176.870 -0.238 0.000 1.076 78 L CA 1.313 56.044 54.840 -0.182 0.000 0.749 78 L CB -0.379 41.695 42.059 0.025 0.000 0.893 78 L HN 0.252 nan 8.230 nan 0.000 0.432 79 R N -0.456 119.911 120.500 -0.223 0.000 2.075 79 R HA -0.121 4.221 4.340 0.003 0.000 0.232 79 R C 2.072 178.160 176.300 -0.354 0.000 1.126 79 R CA 1.325 57.290 56.100 -0.225 0.000 0.963 79 R CB -0.530 29.668 30.300 -0.170 0.000 0.858 79 R HN 0.421 nan 8.270 nan 0.000 0.435 80 N N 1.237 119.653 118.700 -0.474 0.000 2.069 80 N HA -0.154 4.588 4.740 0.003 0.000 0.191 80 N C 1.957 176.791 175.510 -1.127 0.000 1.031 80 N CA 1.240 53.830 53.050 -0.766 0.000 0.852 80 N CB -0.410 37.636 38.487 -0.735 0.000 1.018 80 N HN 0.167 nan 8.380 nan 0.000 0.423 81 L N 0.702 121.399 121.223 -0.878 0.000 2.079 81 L HA -0.131 4.210 4.340 0.003 0.000 0.210 81 L C 2.340 178.994 176.870 -0.360 0.000 1.081 81 L CA 0.724 55.145 54.840 -0.698 0.000 0.752 81 L CB -0.455 40.982 42.059 -1.036 0.000 0.896 81 L HN 0.180 nan 8.230 nan 0.000 0.433 82 L N -0.395 120.632 121.223 -0.326 0.000 2.043 82 L HA -0.207 4.135 4.340 0.003 0.000 0.212 82 L C 2.572 179.360 176.870 -0.136 0.000 1.075 82 L CA 1.656 56.383 54.840 -0.188 0.000 0.752 82 L CB -1.030 40.930 42.059 -0.166 0.000 0.891 82 L HN 0.389 nan 8.230 nan 0.000 0.432 83 G N -1.270 107.383 108.800 -0.245 0.000 2.404 83 G HA2 -0.278 3.684 3.960 0.003 0.000 0.215 83 G HA3 -0.278 3.684 3.960 0.003 0.000 0.215 83 G C 1.225 176.080 174.900 -0.074 0.000 1.174 83 G CA 0.379 45.372 45.100 -0.177 0.000 0.780 83 G HN 0.246 nan 8.290 nan 0.000 0.537 84 Y N -0.342 119.862 120.300 -0.160 0.000 2.256 84 Y HA -0.014 4.538 4.550 0.003 0.000 0.288 84 Y C 1.878 177.588 175.900 -0.317 0.000 1.155 84 Y CA 0.071 58.004 58.100 -0.278 0.000 1.203 84 Y CB -0.711 37.496 38.460 -0.421 0.000 0.980 84 Y HN 0.319 nan 8.280 nan 0.000 0.530 85 Y N -0.283 120.077 120.300 0.101 0.000 2.507 85 Y HA 0.204 4.755 4.550 0.003 0.000 0.254 85 Y C 0.255 176.183 175.900 0.046 0.000 1.171 85 Y CA -0.781 57.374 58.100 0.092 0.000 1.238 85 Y CB -0.301 38.246 38.460 0.145 0.000 1.148 85 Y HN 0.048 nan 8.280 nan 0.000 0.525 86 N N 1.701 120.477 118.700 0.126 0.000 2.714 86 N HA -0.219 4.523 4.740 0.003 0.000 0.253 86 N C -0.602 174.957 175.510 0.081 0.000 1.024 86 N CA 0.827 53.923 53.050 0.076 0.000 0.726 86 N CB -1.176 37.352 38.487 0.068 0.000 0.908 86 N HN 0.559 nan 8.380 nan 0.000 0.542 87 Q N -0.433 119.403 119.800 0.060 0.000 2.252 87 Q HA 0.577 4.919 4.340 0.003 0.000 0.256 87 Q C 0.062 176.099 176.000 0.062 0.000 1.020 87 Q CA -0.640 55.196 55.803 0.056 0.000 0.913 87 Q CB 1.554 30.262 28.738 -0.050 0.000 1.286 87 Q HN 0.211 nan 8.270 nan 0.000 0.480 88 S N -0.673 115.111 115.700 0.140 0.000 2.489 88 S HA 0.479 4.951 4.470 0.003 0.000 0.291 88 S C 0.242 174.966 174.600 0.208 0.000 1.151 88 S CA -0.236 58.042 58.200 0.131 0.000 1.082 88 S CB 1.271 64.534 63.200 0.104 0.000 1.019 88 S HN 0.679 nan 8.310 nan 0.000 0.492 89 A N 3.919 126.814 122.820 0.126 0.000 2.209 89 A HA 0.217 4.539 4.320 0.003 0.000 0.212 89 A C 1.935 179.574 177.584 0.092 0.000 1.158 89 A CA 1.090 53.205 52.037 0.131 0.000 0.742 89 A CB -1.017 18.025 19.000 0.070 0.000 0.790 89 A HN 1.056 nan 8.150 nan 0.000 0.472 90 G N -0.085 108.757 108.800 0.070 0.000 2.470 90 G HA2 0.229 4.191 3.960 0.003 0.000 0.220 90 G HA3 0.229 4.191 3.960 0.003 0.000 0.220 90 G C 0.796 175.695 174.900 -0.001 0.000 1.121 90 G CA 0.820 45.940 45.100 0.033 0.000 0.766 90 G HN 0.761 nan 8.290 nan 0.000 0.553 91 G N -0.798 107.993 108.800 -0.016 0.000 2.461 91 G HA2 0.445 4.407 3.960 0.003 0.000 0.329 91 G HA3 0.445 4.407 3.960 0.003 0.000 0.329 91 G C -0.452 174.246 174.900 -0.337 0.000 1.170 91 G CA -0.098 44.890 45.100 -0.187 0.000 0.935 91 G HN 0.165 nan 8.290 nan 0.000 0.492 92 S N -0.291 115.198 115.700 -0.352 0.000 2.565 92 S HA 0.481 4.953 4.470 0.003 0.000 0.274 92 S C -0.488 173.769 174.600 -0.570 0.000 1.309 92 S CA -0.570 57.448 58.200 -0.304 0.000 1.043 92 S CB 0.135 63.247 63.200 -0.146 0.000 0.939 92 S HN 0.543 nan 8.310 nan 0.000 0.504 93 H N 1.431 120.518 119.070 0.028 0.000 2.928 93 H HA 0.456 5.014 4.556 0.003 0.000 0.371 93 H C -0.831 174.537 175.328 0.068 0.000 1.186 93 H CA -0.560 55.493 56.048 0.009 0.000 1.134 93 H CB 1.829 31.661 29.762 0.116 0.000 1.824 93 H HN 0.505 nan 8.280 nan 0.000 0.554 94 T N 2.427 117.064 114.554 0.139 0.000 2.881 94 T HA 0.321 4.673 4.350 0.003 0.000 0.290 94 T C -0.816 174.069 174.700 0.308 0.000 1.000 94 T CA -0.609 61.594 62.100 0.173 0.000 0.978 94 T CB 1.486 70.394 68.868 0.066 0.000 0.997 94 T HN 0.175 nan 8.240 nan 0.000 0.443 95 L N 3.604 125.073 121.223 0.411 0.000 2.356 95 L HA 0.587 4.928 4.340 0.003 0.000 0.277 95 L C -0.818 176.384 176.870 0.553 0.000 0.996 95 L CA -0.223 54.925 54.840 0.513 0.000 0.822 95 L CB 1.646 44.026 42.059 0.534 0.000 1.256 95 L HN 0.642 nan 8.230 nan 0.000 0.413 96 Q N 3.308 123.388 119.800 0.467 0.000 2.377 96 Q HA 0.599 4.941 4.340 0.003 0.000 0.271 96 Q C -1.448 174.769 176.000 0.361 0.000 1.077 96 Q CA -0.630 55.402 55.803 0.382 0.000 0.820 96 Q CB 2.803 31.649 28.738 0.180 0.000 1.347 96 Q HN 0.638 nan 8.270 nan 0.000 0.444 97 Q N 2.043 121.997 119.800 0.256 0.000 2.347 97 Q HA 0.584 4.926 4.340 0.003 0.000 0.271 97 Q C -1.629 174.304 176.000 -0.112 0.000 1.064 97 Q CA -0.470 55.295 55.803 -0.063 0.000 0.800 97 Q CB 1.749 30.479 28.738 -0.014 0.000 1.304 97 Q HN 0.612 nan 8.270 nan 0.000 0.438 98 M N 2.452 121.918 119.600 -0.223 0.000 2.311 98 M HA 0.484 4.966 4.480 0.003 0.000 0.325 98 M C -1.021 175.282 176.300 0.006 0.000 1.061 98 M CA -0.560 54.650 55.300 -0.150 0.000 0.957 98 M CB 2.215 34.630 32.600 -0.309 0.000 1.646 98 M HN 0.766 nan 8.290 nan 0.000 0.434 99 S N 1.650 117.468 115.700 0.197 0.000 2.579 99 S HA 1.041 5.513 4.470 0.003 0.000 0.272 99 S C -0.532 174.309 174.600 0.402 0.000 1.141 99 S CA -0.158 58.196 58.200 0.257 0.000 0.843 99 S CB 2.527 65.843 63.200 0.192 0.000 1.122 99 S HN 1.154 nan 8.310 nan 0.000 0.468 100 G N -0.294 108.759 108.800 0.423 0.000 2.356 100 G HA2 0.428 4.390 3.960 0.003 0.000 0.266 100 G HA3 0.428 4.390 3.960 0.003 0.000 0.266 100 G C -0.954 174.166 174.900 0.367 0.000 1.312 100 G CA -0.054 45.292 45.100 0.409 0.000 0.922 100 G HN 2.166 nan 8.290 nan 0.000 0.480 101 c N -0.941 117.832 118.600 0.288 0.000 2.888 101 c HA 0.836 5.408 4.570 0.003 0.000 0.308 101 c C -1.371 172.857 174.090 0.229 0.000 1.213 101 c CA -1.303 55.172 56.329 0.244 0.000 1.461 101 c CB 1.604 44.164 42.510 0.083 0.000 1.934 101 c HN 0.722 nan 8.230 nan 0.000 0.474 102 D N 1.786 122.341 120.400 0.259 0.000 2.168 102 D HA 0.696 5.338 4.640 0.003 0.000 0.246 102 D C -0.337 176.031 176.300 0.113 0.000 1.050 102 D CA 0.005 54.114 54.000 0.182 0.000 0.857 102 D CB 1.688 42.625 40.800 0.228 0.000 1.169 102 D HN 0.585 nan 8.370 nan 0.000 0.453 103 L N 0.845 122.127 121.223 0.099 0.000 2.330 103 L HA 0.637 4.979 4.340 0.003 0.000 0.271 103 L C 1.237 178.188 176.870 0.135 0.000 1.013 103 L CA -1.011 53.897 54.840 0.114 0.000 0.816 103 L CB 1.727 43.847 42.059 0.102 0.000 1.287 103 L HN 0.316 nan 8.230 nan 0.000 0.435 104 G N -0.384 108.509 108.800 0.156 0.000 2.543 104 G HA2 0.242 4.204 3.960 0.003 0.000 0.290 104 G HA3 0.242 4.204 3.960 0.003 0.000 0.290 104 G C 0.936 175.995 174.900 0.265 0.000 1.310 104 G CA 0.222 45.414 45.100 0.153 0.000 1.025 104 G HN 0.737 nan 8.290 nan 0.000 0.502 105 S N -0.544 115.284 115.700 0.212 0.000 2.419 105 S HA -0.169 4.303 4.470 0.003 0.000 0.233 105 S C 1.546 176.336 174.600 0.317 0.000 1.016 105 S CA 1.814 60.174 58.200 0.267 0.000 0.974 105 S CB -0.236 63.040 63.200 0.127 0.000 0.786 105 S HN 0.669 nan 8.310 nan 0.000 0.492 106 D N -1.071 119.459 120.400 0.218 0.000 2.349 106 D HA -0.093 4.548 4.640 0.003 0.000 0.224 106 D C 0.027 176.468 176.300 0.236 0.000 1.029 106 D CA 0.051 54.123 54.000 0.119 0.000 0.879 106 D CB -0.748 40.085 40.800 0.054 0.000 0.906 106 D HN 0.522 nan 8.370 nan 0.000 0.528 107 W N 0.370 121.700 121.300 0.051 0.000 2.279 107 W HA -0.211 4.450 4.660 0.003 0.000 0.275 107 W C -0.348 176.288 176.519 0.195 0.000 1.083 107 W CA -0.734 56.663 57.345 0.087 0.000 0.504 107 W CB -2.534 26.859 29.460 -0.112 0.000 2.112 107 W HN 0.033 nan 8.180 nan 0.000 1.261 108 R N 0.959 121.633 120.500 0.290 0.000 2.390 108 R HA 0.394 4.736 4.340 0.003 0.000 0.291 108 R C 0.495 176.879 176.300 0.140 0.000 1.070 108 R CA -1.191 55.025 56.100 0.193 0.000 1.014 108 R CB 0.726 31.096 30.300 0.117 0.000 1.007 108 R HN -0.063 nan 8.270 nan 0.000 0.466 109 L N 3.432 124.710 121.223 0.091 0.000 2.615 109 L HA -0.141 4.200 4.340 0.003 0.000 0.284 109 L C 0.584 177.482 176.870 0.047 0.000 1.237 109 L CA 1.009 55.879 54.840 0.048 0.000 0.905 109 L CB 0.268 42.333 42.059 0.010 0.000 1.149 109 L HN 0.682 nan 8.230 nan 0.000 0.499 110 L N 3.966 125.218 121.223 0.049 0.000 2.362 110 L HA 0.330 4.672 4.340 0.003 0.000 0.204 110 L C 0.862 177.729 176.870 -0.004 0.000 1.060 110 L CA 0.041 54.901 54.840 0.034 0.000 0.827 110 L CB 0.009 42.100 42.059 0.054 0.000 1.027 110 L HN 0.648 nan 8.230 nan 0.000 0.474 111 R N -0.551 119.943 120.500 -0.010 0.000 2.579 111 R HA 0.474 4.816 4.340 0.003 0.000 0.260 111 R C -1.171 175.048 176.300 -0.136 0.000 1.103 111 R CA -0.351 55.669 56.100 -0.133 0.000 0.942 111 R CB 1.799 31.964 30.300 -0.225 0.000 1.251 111 R HN 0.039 nan 8.270 nan 0.000 0.450 112 G N 1.861 110.526 108.800 -0.224 0.000 2.441 112 G HA2 0.604 4.566 3.960 0.003 0.000 0.334 112 G HA3 0.604 4.566 3.960 0.003 0.000 0.334 112 G C -1.668 173.059 174.900 -0.289 0.000 1.161 112 G CA -0.234 44.805 45.100 -0.103 0.000 0.935 112 G HN 0.381 nan 8.290 nan 0.000 0.488 113 Y N -0.625 119.718 120.300 0.072 0.000 2.457 113 Y HA 0.597 5.148 4.550 0.003 0.000 0.343 113 Y C -0.476 175.461 175.900 0.062 0.000 0.994 113 Y CA -0.887 57.251 58.100 0.063 0.000 1.031 113 Y CB 2.794 41.301 38.460 0.080 0.000 1.246 113 Y HN 0.507 nan 8.280 nan 0.000 0.449 114 L N 3.693 125.011 121.223 0.158 0.000 2.555 114 L HA 0.536 4.878 4.340 0.003 0.000 0.264 114 L C -1.658 175.264 176.870 0.086 0.000 0.972 114 L CA -0.085 54.788 54.840 0.056 0.000 0.876 114 L CB 1.438 43.487 42.059 -0.016 0.000 1.216 114 L HN 0.719 nan 8.230 nan 0.000 0.415 115 Q N 4.085 123.848 119.800 -0.062 0.000 2.347 115 Q HA 0.612 4.954 4.340 0.003 0.000 0.271 115 Q C -1.677 174.190 176.000 -0.221 0.000 1.064 115 Q CA -0.489 55.331 55.803 0.029 0.000 0.800 115 Q CB 2.858 31.625 28.738 0.049 0.000 1.304 115 Q HN 0.507 nan 8.270 nan 0.000 0.438 116 F N 0.636 120.732 119.950 0.243 0.000 2.546 116 F HA 0.820 5.349 4.527 0.003 0.000 0.320 116 F C -0.060 175.899 175.800 0.265 0.000 1.076 116 F CA -0.800 57.354 58.000 0.256 0.000 0.928 116 F CB 1.962 41.149 39.000 0.312 0.000 1.189 116 F HN 0.543 nan 8.300 nan 0.000 0.465 117 A N 1.958 125.024 122.820 0.410 0.000 2.435 117 A HA 0.719 5.041 4.320 0.003 0.000 0.304 117 A C -2.350 175.460 177.584 0.376 0.000 1.064 117 A CA -0.613 51.633 52.037 0.348 0.000 0.727 117 A CB 1.236 20.360 19.000 0.206 0.000 1.284 117 A HN 0.651 nan 8.150 nan 0.000 0.415 118 Y N 1.264 121.659 120.300 0.159 0.000 2.376 118 Y HA 0.450 5.002 4.550 0.003 0.000 0.340 118 Y C 0.329 176.245 175.900 0.026 0.000 0.965 118 Y CA -0.963 57.166 58.100 0.049 0.000 1.078 118 Y CB 1.236 39.654 38.460 -0.069 0.000 1.193 118 Y HN 0.909 nan 8.280 nan 0.000 0.452 119 E N 3.528 123.429 120.200 -0.500 0.000 2.440 119 E HA -0.248 4.104 4.350 0.003 0.000 0.246 119 E C 1.090 177.608 176.600 -0.136 0.000 1.165 119 E CA 1.289 57.460 56.400 -0.382 0.000 0.726 119 E CB -1.737 27.652 29.700 -0.519 0.000 1.271 119 E HN 1.281 nan 8.360 nan 0.000 0.397 120 G N -0.207 108.573 108.800 -0.033 0.000 2.155 120 G HA2 -0.382 3.580 3.960 0.003 0.000 0.257 120 G HA3 -0.382 3.580 3.960 0.003 0.000 0.257 120 G C 0.252 175.172 174.900 0.034 0.000 0.983 120 G CA 0.834 45.942 45.100 0.013 0.000 0.676 120 G HN 0.349 nan 8.290 nan 0.000 0.528 121 R N 0.079 120.614 120.500 0.057 0.000 2.711 121 R HA 0.412 4.753 4.340 0.003 0.000 0.284 121 R C -0.884 175.515 176.300 0.165 0.000 0.968 121 R CA -1.130 55.022 56.100 0.087 0.000 0.924 121 R CB 0.982 31.323 30.300 0.069 0.000 1.162 121 R HN 0.081 nan 8.270 nan 0.000 0.465 122 D N 1.444 121.935 120.400 0.153 0.000 2.583 122 D HA -0.132 4.510 4.640 0.003 0.000 0.232 122 D C 0.007 176.467 176.300 0.267 0.000 1.128 122 D CA 0.939 55.053 54.000 0.191 0.000 0.859 122 D CB 0.435 41.314 40.800 0.132 0.000 1.169 122 D HN 0.489 nan 8.370 nan 0.000 0.481 123 Y N 2.685 123.102 120.300 0.195 0.000 2.740 123 Y HA 0.393 4.944 4.550 0.003 0.000 0.257 123 Y C 0.136 176.118 175.900 0.136 0.000 1.064 123 Y CA 0.008 58.221 58.100 0.188 0.000 1.351 123 Y CB 0.664 39.265 38.460 0.235 0.000 1.439 123 Y HN 0.423 nan 8.280 nan 0.000 0.488 124 I N 0.800 121.527 120.570 0.261 0.000 2.827 124 I HA 0.669 4.841 4.170 0.003 0.000 0.298 124 I C -1.813 174.574 176.117 0.449 0.000 1.235 124 I CA -1.034 60.386 61.300 0.199 0.000 1.021 124 I CB 2.077 40.051 38.000 -0.042 0.000 1.259 124 I HN 0.172 nan 8.210 nan 0.000 0.427 125 A N 6.123 129.210 122.820 0.446 0.000 2.449 125 A HA 0.674 4.995 4.320 0.003 0.000 0.302 125 A C -1.738 176.136 177.584 0.483 0.000 1.048 125 A CA -0.531 51.771 52.037 0.441 0.000 0.708 125 A CB 1.691 20.840 19.000 0.250 0.000 1.274 125 A HN 0.613 nan 8.150 nan 0.000 0.410 126 L N 2.149 123.541 121.223 0.283 0.000 2.367 126 L HA 0.297 4.639 4.340 0.003 0.000 0.275 126 L C 0.059 176.847 176.870 -0.135 0.000 1.129 126 L CA -0.060 54.636 54.840 -0.240 0.000 0.839 126 L CB 0.058 41.878 42.059 -0.398 0.000 1.133 126 L HN 0.710 nan 8.230 nan 0.000 0.453 127 N N 2.882 121.473 118.700 -0.182 0.000 2.354 127 N HA -0.013 4.729 4.740 0.003 0.000 0.246 127 N C 0.729 176.152 175.510 -0.145 0.000 1.285 127 N CA 0.099 53.083 53.050 -0.111 0.000 0.925 127 N CB 0.459 38.896 38.487 -0.084 0.000 1.174 127 N HN 0.751 nan 8.380 nan 0.000 0.478 128 E N 0.253 120.380 120.200 -0.122 0.000 2.418 128 E HA -0.175 4.177 4.350 0.003 0.000 0.197 128 E C 0.211 176.736 176.600 -0.125 0.000 1.026 128 E CA 0.816 57.126 56.400 -0.151 0.000 0.862 128 E CB 0.005 29.618 29.700 -0.145 0.000 0.799 128 E HN 0.541 nan 8.360 nan 0.000 0.518 129 D N 1.348 121.685 120.400 -0.106 0.000 2.310 129 D HA -0.214 4.428 4.640 0.003 0.000 0.212 129 D C 1.230 177.468 176.300 -0.103 0.000 0.965 129 D CA 0.739 54.685 54.000 -0.089 0.000 0.879 129 D CB -0.472 40.285 40.800 -0.071 0.000 0.921 129 D HN 0.449 nan 8.370 nan 0.000 0.510 130 L N -1.692 119.443 121.223 -0.147 0.000 4.040 130 L HA -0.287 4.055 4.340 0.003 0.000 0.410 130 L C 1.059 177.828 176.870 -0.169 0.000 1.187 130 L CA 0.796 55.538 54.840 -0.164 0.000 0.956 130 L CB -1.786 40.217 42.059 -0.093 0.000 2.022 130 L HN 0.145 nan 8.230 nan 0.000 0.897 131 K N -1.159 119.125 120.400 -0.194 0.000 2.504 131 K HA 0.172 4.494 4.320 0.003 0.000 0.203 131 K C 0.882 177.358 176.600 -0.208 0.000 1.350 131 K CA 0.950 57.149 56.287 -0.146 0.000 0.953 131 K CB 0.989 33.450 32.500 -0.066 0.000 1.243 131 K HN 0.475 nan 8.250 nan 0.000 0.534 132 T N -1.868 112.533 114.554 -0.254 0.000 2.942 132 T HA 0.549 4.901 4.350 0.003 0.000 0.289 132 T C -1.085 173.431 174.700 -0.307 0.000 1.044 132 T CA -0.825 61.167 62.100 -0.179 0.000 1.023 132 T CB 1.242 70.091 68.868 -0.031 0.000 1.123 132 T HN 0.080 nan 8.240 nan 0.000 0.512 133 W N 0.094 121.453 121.300 0.098 0.000 2.689 133 W HA 0.566 5.228 4.660 0.003 0.000 0.340 133 W C -0.401 176.148 176.519 0.050 0.000 1.060 133 W CA -0.764 56.644 57.345 0.105 0.000 1.218 133 W CB 2.118 31.662 29.460 0.140 0.000 1.410 133 W HN 0.591 nan 8.180 nan 0.000 0.528 134 T N 2.626 117.352 114.554 0.287 0.000 2.772 134 T HA 0.617 4.969 4.350 0.003 0.000 0.288 134 T C -0.120 174.647 174.700 0.111 0.000 0.994 134 T CA -0.433 61.760 62.100 0.154 0.000 0.951 134 T CB 0.671 69.603 68.868 0.106 0.000 0.933 134 T HN 0.483 nan 8.240 nan 0.000 0.447 135 A N 2.190 125.019 122.820 0.015 0.000 2.310 135 A HA 0.766 5.088 4.320 0.003 0.000 0.299 135 A C 1.274 178.800 177.584 -0.097 0.000 1.147 135 A CA -0.534 51.431 52.037 -0.119 0.000 0.818 135 A CB 0.535 19.421 19.000 -0.191 0.000 1.096 135 A HN 0.937 nan 8.150 nan 0.000 0.495 136 A N 1.384 124.122 122.820 -0.136 0.000 2.081 136 A HA 0.402 4.723 4.320 0.003 0.000 0.214 136 A C 0.518 178.080 177.584 -0.037 0.000 1.158 136 A CA 1.490 53.499 52.037 -0.046 0.000 0.724 136 A CB -0.259 18.750 19.000 0.015 0.000 0.826 136 A HN 0.980 nan 8.150 nan 0.000 0.463 137 D N -4.240 116.109 120.400 -0.086 0.000 2.779 137 D HA 0.117 4.758 4.640 0.003 0.000 0.331 137 D C 0.486 176.720 176.300 -0.109 0.000 1.331 137 D CA -0.308 53.669 54.000 -0.039 0.000 0.866 137 D CB -0.153 40.685 40.800 0.064 0.000 1.409 137 D HN -0.088 nan 8.370 nan 0.000 0.486 138 M N 0.110 119.656 119.600 -0.089 0.000 2.200 138 M HA 0.075 4.557 4.480 0.003 0.000 0.265 138 M C 1.690 177.849 176.300 -0.234 0.000 1.066 138 M CA 1.964 57.181 55.300 -0.138 0.000 1.127 138 M CB -0.205 32.337 32.600 -0.096 0.000 1.379 138 M HN 0.563 nan 8.290 nan 0.000 0.420 139 A N 0.503 123.161 122.820 -0.270 0.000 1.902 139 A HA -0.051 4.270 4.320 0.003 0.000 0.217 139 A C 2.293 179.598 177.584 -0.466 0.000 1.181 139 A CA 1.841 53.616 52.037 -0.437 0.000 0.623 139 A CB -1.172 17.395 19.000 -0.723 0.000 0.818 139 A HN 0.646 nan 8.150 nan 0.000 0.443 140 A N -1.280 121.238 122.820 -0.504 0.000 2.019 140 A HA -0.163 4.158 4.320 0.003 0.000 0.219 140 A C 2.073 179.307 177.584 -0.584 0.000 1.164 140 A CA 2.009 53.510 52.037 -0.893 0.000 0.644 140 A CB -0.444 17.851 19.000 -1.175 0.000 0.805 140 A HN 0.494 nan 8.150 nan 0.000 0.449 141 Q N 0.367 119.925 119.800 -0.404 0.000 2.135 141 Q HA -0.146 4.196 4.340 0.003 0.000 0.204 141 Q C 1.657 177.451 176.000 -0.343 0.000 0.981 141 Q CA 1.859 57.479 55.803 -0.306 0.000 0.856 141 Q CB -0.612 27.998 28.738 -0.213 0.000 0.902 141 Q HN 0.744 nan 8.270 nan 0.000 0.425 142 I N -0.665 119.646 120.570 -0.431 0.000 2.127 142 I HA -0.327 3.845 4.170 0.003 0.000 0.241 142 I C 2.079 177.899 176.117 -0.495 0.000 1.075 142 I CA 1.703 62.719 61.300 -0.473 0.000 1.334 142 I CB -0.804 36.778 38.000 -0.697 0.000 1.040 142 I HN 0.145 nan 8.210 nan 0.000 0.405 143 T N 0.404 114.590 114.554 -0.614 0.000 2.684 143 T HA -0.260 4.092 4.350 0.003 0.000 0.267 143 T C 2.004 176.192 174.700 -0.854 0.000 1.036 143 T CA 1.746 63.370 62.100 -0.793 0.000 1.148 143 T CB -0.375 67.981 68.868 -0.853 0.000 0.863 143 T HN 0.318 nan 8.240 nan 0.000 0.436 144 R N 0.708 120.840 120.500 -0.613 0.000 2.083 144 R HA -0.110 4.232 4.340 0.003 0.000 0.237 144 R C 2.603 178.787 176.300 -0.193 0.000 1.137 144 R CA 1.297 57.164 56.100 -0.387 0.000 0.951 144 R CB -0.032 30.158 30.300 -0.183 0.000 0.851 144 R HN 0.187 nan 8.270 nan 0.000 0.434 145 R N 0.860 121.253 120.500 -0.179 0.000 2.073 145 R HA -0.141 4.201 4.340 0.003 0.000 0.234 145 R C 2.258 178.532 176.300 -0.043 0.000 1.134 145 R CA 1.461 57.512 56.100 -0.082 0.000 0.952 145 R CB -0.638 29.604 30.300 -0.098 0.000 0.850 145 R HN 0.331 nan 8.270 nan 0.000 0.433 146 K N -0.149 120.192 120.400 -0.100 0.000 2.020 146 K HA -0.196 4.126 4.320 0.003 0.000 0.212 146 K C 1.872 178.586 176.600 0.191 0.000 1.050 146 K CA 1.694 57.986 56.287 0.009 0.000 0.929 146 K CB -0.130 32.336 32.500 -0.057 0.000 0.714 146 K HN 0.139 nan 8.250 nan 0.000 0.443 147 W N 1.498 122.716 121.300 -0.137 0.000 2.467 147 W HA 0.007 4.670 4.660 0.004 0.000 0.275 147 W C 1.851 178.403 176.519 0.055 0.000 1.239 147 W CA 0.455 57.731 57.345 -0.115 0.000 1.266 147 W CB -0.495 28.700 29.460 -0.441 0.000 1.112 147 W HN 0.285 nan 8.180 nan 0.000 0.576 148 E N -0.161 120.210 120.200 0.286 0.000 2.077 148 E HA -0.239 4.112 4.350 0.003 0.000 0.193 148 E C 2.026 178.735 176.600 0.182 0.000 0.989 148 E CA 1.269 57.830 56.400 0.267 0.000 0.800 148 E CB -0.101 29.718 29.700 0.200 0.000 0.746 148 E HN 0.070 nan 8.360 nan 0.000 0.452 149 Q N 0.107 119.988 119.800 0.136 0.000 2.084 149 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 149 Q C 2.119 178.176 176.000 0.094 0.000 0.978 149 Q CA 1.697 57.557 55.803 0.096 0.000 0.844 149 Q CB -0.228 28.549 28.738 0.066 0.000 0.898 149 Q HN 0.251 nan 8.270 nan 0.000 0.426 150 S N -1.427 114.341 115.700 0.113 0.000 2.605 150 S HA 0.258 4.730 4.470 0.003 0.000 0.217 150 S C 1.144 175.794 174.600 0.083 0.000 0.958 150 S CA 0.254 58.501 58.200 0.080 0.000 0.919 150 S CB -0.109 63.127 63.200 0.061 0.000 0.780 150 S HN 0.427 nan 8.310 nan 0.000 0.507 151 G N 1.062 109.943 108.800 0.135 0.000 2.356 151 G HA2 -0.214 3.748 3.960 0.003 0.000 0.296 151 G HA3 -0.214 3.748 3.960 0.003 0.000 0.296 151 G C 0.921 175.916 174.900 0.159 0.000 1.022 151 G CA 0.242 45.434 45.100 0.154 0.000 0.961 151 G HN 1.103 nan 8.290 nan 0.000 0.510 152 A N -0.184 122.752 122.820 0.194 0.000 1.940 152 A HA 0.254 4.575 4.320 0.003 0.000 0.219 152 A C 2.856 180.666 177.584 0.377 0.000 1.176 152 A CA 2.341 54.450 52.037 0.120 0.000 0.631 152 A CB -0.700 18.193 19.000 -0.179 0.000 0.814 152 A HN 1.908 nan 8.150 nan 0.000 0.446 153 A N 0.124 123.311 122.820 0.611 0.000 1.940 153 A HA -0.225 4.097 4.320 0.003 0.000 0.219 153 A C 1.864 179.587 177.584 0.232 0.000 1.176 153 A CA 1.732 54.041 52.037 0.454 0.000 0.631 153 A CB -0.588 18.492 19.000 0.134 0.000 0.814 153 A HN 0.688 nan 8.150 nan 0.000 0.446 154 E N -1.294 119.001 120.200 0.159 0.000 2.085 154 E HA -0.286 4.066 4.350 0.003 0.000 0.194 154 E C 1.943 178.585 176.600 0.069 0.000 0.994 154 E CA 1.531 57.986 56.400 0.091 0.000 0.801 154 E CB -0.414 29.331 29.700 0.075 0.000 0.743 154 E HN 0.925 nan 8.360 nan 0.000 0.453 155 H N -0.004 119.019 119.070 -0.079 0.000 2.352 155 H HA -0.185 4.373 4.556 0.003 0.000 0.299 155 H C 1.600 176.838 175.328 -0.149 0.000 1.097 155 H CA 1.791 57.726 56.048 -0.187 0.000 1.311 155 H CB -0.189 29.345 29.762 -0.380 0.000 1.377 155 H HN 0.164 nan 8.280 nan 0.000 0.504 156 Y N 0.706 120.996 120.300 -0.017 0.000 2.184 156 Y HA -0.071 4.481 4.550 0.003 0.000 0.290 156 Y C 2.770 178.684 175.900 0.024 0.000 1.129 156 Y CA 1.399 59.488 58.100 -0.018 0.000 1.144 156 Y CB -0.542 37.988 38.460 0.117 0.000 0.995 156 Y HN 0.182 nan 8.280 nan 0.000 0.513 157 K N 0.536 121.023 120.400 0.145 0.000 2.059 157 K HA -0.283 4.039 4.320 0.003 0.000 0.212 157 K C 2.285 178.904 176.600 0.032 0.000 1.050 157 K CA 1.665 57.988 56.287 0.059 0.000 0.927 157 K CB -0.413 32.103 32.500 0.026 0.000 0.714 157 K HN 0.275 nan 8.250 nan 0.000 0.447 158 A N 0.292 123.121 122.820 0.016 0.000 1.908 158 A HA -0.219 4.103 4.320 0.003 0.000 0.218 158 A C 2.101 179.688 177.584 0.004 0.000 1.181 158 A CA 1.717 53.755 52.037 0.002 0.000 0.627 158 A CB -0.965 18.037 19.000 0.003 0.000 0.818 158 A HN 0.659 nan 8.150 nan 0.000 0.445 159 Y N 0.374 120.611 120.300 -0.105 0.000 2.163 159 Y HA -0.117 4.434 4.550 0.003 0.000 0.288 159 Y C 1.918 177.821 175.900 0.005 0.000 1.136 159 Y CA 1.864 59.922 58.100 -0.071 0.000 1.147 159 Y CB -0.347 38.028 38.460 -0.142 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.509 160 L N 0.127 121.282 121.223 -0.113 0.000 2.056 160 L HA -0.174 4.168 4.340 0.003 0.000 0.207 160 L C 2.218 178.988 176.870 -0.166 0.000 1.078 160 L CA 1.803 56.538 54.840 -0.174 0.000 0.749 160 L CB -0.493 41.593 42.059 0.045 0.000 0.901 160 L HN 0.265 nan 8.230 nan 0.000 0.433 161 E N -0.466 119.674 120.200 -0.099 0.000 2.358 161 E HA -0.039 4.313 4.350 0.003 0.000 0.195 161 E C 1.701 178.245 176.600 -0.093 0.000 1.010 161 E CA 0.585 56.938 56.400 -0.078 0.000 0.856 161 E CB 0.104 29.780 29.700 -0.040 0.000 0.795 161 E HN 0.548 nan 8.360 nan 0.000 0.504 162 G N 0.919 109.649 108.800 -0.117 0.000 2.529 162 G HA2 -0.070 3.891 3.960 0.003 0.000 0.220 162 G HA3 -0.070 3.891 3.960 0.003 0.000 0.220 162 G C 1.060 175.897 174.900 -0.104 0.000 1.976 162 G CA -0.238 44.812 45.100 -0.084 0.000 0.789 162 G HN -0.003 nan 8.290 nan 0.000 0.695 163 E N -0.546 119.612 120.200 -0.069 0.000 2.171 163 E HA -0.181 4.171 4.350 0.003 0.000 0.197 163 E C 2.422 179.007 176.600 -0.025 0.000 0.997 163 E CA 1.017 57.463 56.400 0.075 0.000 0.810 163 E CB -0.189 29.623 29.700 0.186 0.000 0.738 163 E HN 0.332 nan 8.360 nan 0.000 0.467 164 c N -0.061 118.290 118.600 -0.416 0.000 2.453 164 c HA -0.097 4.475 4.570 0.003 0.000 0.277 164 c C 2.670 176.672 174.090 -0.147 0.000 1.262 164 c CA 0.627 56.759 56.329 -0.327 0.000 1.718 164 c CB -0.763 41.458 42.510 -0.482 0.000 2.031 164 c HN 0.205 nan 8.230 nan 0.000 0.480 165 V N 1.353 121.134 119.914 -0.223 0.000 2.287 165 V HA -0.164 3.958 4.120 0.003 0.000 0.248 165 V C 2.669 178.428 176.094 -0.558 0.000 1.053 165 V CA 2.259 64.347 62.300 -0.353 0.000 1.027 165 V CB -0.733 30.916 31.823 -0.291 0.000 0.646 165 V HN 0.534 nan 8.190 nan 0.000 0.447 166 E N -1.084 118.912 120.200 -0.339 0.000 2.072 166 E HA -0.188 4.164 4.350 0.003 0.000 0.190 166 E C 1.988 178.377 176.600 -0.353 0.000 0.982 166 E CA 1.270 57.481 56.400 -0.315 0.000 0.803 166 E CB -0.346 29.218 29.700 -0.228 0.000 0.755 166 E HN 0.783 nan 8.360 nan 0.000 0.453 167 W N 0.927 122.073 121.300 -0.258 0.000 2.388 167 W HA -0.079 4.583 4.660 0.003 0.000 0.294 167 W C 2.214 178.363 176.519 -0.616 0.000 1.212 167 W CA 0.244 57.339 57.345 -0.418 0.000 1.271 167 W CB -0.617 28.712 29.460 -0.219 0.000 1.126 167 W HN 0.095 nan 8.180 nan 0.000 0.535 168 L N 0.029 121.180 121.223 -0.121 0.000 2.042 168 L HA -0.218 4.124 4.340 0.003 0.000 0.210 168 L C 2.216 178.929 176.870 -0.262 0.000 1.076 168 L CA 2.144 56.914 54.840 -0.117 0.000 0.749 168 L CB -1.335 40.655 42.059 -0.114 0.000 0.893 168 L HN 0.147 nan 8.230 nan 0.000 0.432 169 H N -0.916 117.977 119.070 -0.295 0.000 2.289 169 H HA -0.262 4.296 4.556 0.003 0.000 0.294 169 H C 2.395 177.603 175.328 -0.201 0.000 1.095 169 H CA 1.570 57.468 56.048 -0.250 0.000 1.256 169 H CB -0.079 29.682 29.762 -0.000 0.000 1.359 169 H HN 0.312 nan 8.280 nan 0.000 0.487 170 R N 0.445 120.861 120.500 -0.140 0.000 2.096 170 R HA -0.219 4.123 4.340 0.003 0.000 0.240 170 R C 1.831 178.052 176.300 -0.131 0.000 1.139 170 R CA 1.956 57.934 56.100 -0.204 0.000 0.952 170 R CB -0.263 29.792 30.300 -0.408 0.000 0.854 170 R HN 0.334 nan 8.270 nan 0.000 0.436 171 Y N 0.622 120.891 120.300 -0.051 0.000 2.200 171 Y HA -0.114 4.438 4.550 0.003 0.000 0.290 171 Y C 2.176 177.744 175.900 -0.552 0.000 1.137 171 Y CA 0.859 58.847 58.100 -0.187 0.000 1.163 171 Y CB -0.566 37.830 38.460 -0.107 0.000 0.988 171 Y HN 0.042 nan 8.280 nan 0.000 0.518 172 L N -0.239 120.765 121.223 -0.365 0.000 2.056 172 L HA -0.194 4.148 4.340 0.003 0.000 0.207 172 L C 2.667 179.389 176.870 -0.246 0.000 1.078 172 L CA 1.367 55.895 54.840 -0.520 0.000 0.749 172 L CB -0.500 40.922 42.059 -1.062 0.000 0.901 172 L HN 0.095 nan 8.230 nan 0.000 0.433 173 K N 0.601 120.980 120.400 -0.034 0.000 1.985 173 K HA -0.187 4.135 4.320 0.003 0.000 0.210 173 K C 1.846 178.421 176.600 -0.042 0.000 1.047 173 K CA 1.782 58.121 56.287 0.087 0.000 0.932 173 K CB -0.181 32.391 32.500 0.119 0.000 0.716 173 K HN 0.249 nan 8.250 nan 0.000 0.439 174 N N -0.210 118.447 118.700 -0.072 0.000 2.309 174 N HA -0.079 4.663 4.740 0.003 0.000 0.182 174 N C 1.314 176.728 175.510 -0.159 0.000 1.018 174 N CA 1.269 54.307 53.050 -0.021 0.000 0.876 174 N CB -0.218 38.363 38.487 0.157 0.000 0.972 174 N HN 0.362 nan 8.380 nan 0.000 0.434 175 G N -0.264 108.152 108.800 -0.641 0.000 3.605 175 G HA2 -0.035 3.927 3.960 0.003 0.000 0.277 175 G HA3 -0.035 3.927 3.960 0.003 0.000 0.277 175 G C 1.036 175.630 174.900 -0.509 0.000 1.093 175 G CA -0.411 44.071 45.100 -1.031 0.000 0.821 175 G HN 0.275 nan 8.290 nan 0.000 0.532 176 N N 1.221 119.767 118.700 -0.257 0.000 2.060 176 N HA -0.238 4.504 4.740 0.003 0.000 0.195 176 N C 2.353 177.833 175.510 -0.050 0.000 1.028 176 N CA 1.651 54.638 53.050 -0.105 0.000 0.861 176 N CB -0.006 38.473 38.487 -0.014 0.000 1.029 176 N HN 0.263 nan 8.380 nan 0.000 0.428 177 A N 0.062 122.865 122.820 -0.028 0.000 1.929 177 A HA -0.057 4.265 4.320 0.003 0.000 0.216 177 A C 2.363 179.972 177.584 0.041 0.000 1.176 177 A CA 1.794 53.843 52.037 0.021 0.000 0.628 177 A CB -0.948 18.073 19.000 0.035 0.000 0.816 177 A HN 0.442 nan 8.150 nan 0.000 0.444 178 T N 0.765 115.340 114.554 0.036 0.000 2.708 178 T HA -0.111 4.241 4.350 0.003 0.000 0.266 178 T C 1.799 176.553 174.700 0.091 0.000 1.037 178 T CA 1.629 63.785 62.100 0.093 0.000 1.146 178 T CB -0.432 68.564 68.868 0.214 0.000 0.865 178 T HN 0.390 nan 8.240 nan 0.000 0.435 179 L N 0.379 121.616 121.223 0.023 0.000 2.093 179 L HA 0.003 4.345 4.340 0.003 0.000 0.208 179 L C 2.460 179.402 176.870 0.120 0.000 1.085 179 L CA 0.947 55.833 54.840 0.076 0.000 0.755 179 L CB -0.629 41.423 42.059 -0.011 0.000 0.904 179 L HN 0.231 nan 8.230 nan 0.000 0.435 180 L N -0.074 121.203 121.223 0.090 0.000 2.201 180 L HA -0.098 4.244 4.340 0.003 0.000 0.212 180 L C 1.452 178.395 176.870 0.122 0.000 1.105 180 L CA 0.478 55.379 54.840 0.101 0.000 0.775 180 L CB -0.322 41.785 42.059 0.079 0.000 0.913 180 L HN 0.350 nan 8.230 nan 0.000 0.440 181 R N 0.258 120.840 120.500 0.136 0.000 2.679 181 R HA 0.331 4.673 4.340 0.003 0.000 0.269 181 R C -0.144 176.298 176.300 0.236 0.000 1.076 181 R CA -0.004 56.190 56.100 0.156 0.000 1.160 181 R CB 0.060 30.435 30.300 0.126 0.000 1.054 181 R HN -0.025 nan 8.270 nan 0.000 0.507 182 T N -2.096 112.598 114.554 0.232 0.000 2.900 182 T HA 0.360 4.712 4.350 0.003 0.000 0.303 182 T C -1.252 173.616 174.700 0.280 0.000 1.142 182 T CA -1.147 61.136 62.100 0.305 0.000 1.007 182 T CB 2.112 71.125 68.868 0.242 0.000 1.156 182 T HN 0.528 nan 8.240 nan 0.000 0.490 183 D N 1.644 122.250 120.400 0.343 0.000 2.492 183 D HA 0.423 5.065 4.640 0.003 0.000 0.248 183 D C -0.409 176.024 176.300 0.223 0.000 1.101 183 D CA -0.417 53.732 54.000 0.249 0.000 0.840 183 D CB 2.224 43.175 40.800 0.252 0.000 1.209 183 D HN 0.516 nan 8.370 nan 0.000 0.524 184 S N 2.585 118.379 115.700 0.157 0.000 2.564 184 S HA 0.284 4.756 4.470 0.003 0.000 0.278 184 S C -2.160 172.482 174.600 0.070 0.000 1.333 184 S CA -0.911 57.349 58.200 0.099 0.000 1.048 184 S CB 0.779 64.034 63.200 0.092 0.000 0.900 184 S HN 0.322 nan 8.310 nan 0.000 0.505 185 P HA 0.217 nan 4.420 nan 0.000 0.271 185 P C -0.910 176.442 177.300 0.086 0.000 1.218 185 P CA -0.318 62.831 63.100 0.081 0.000 0.780 185 P CB 0.414 32.054 31.700 -0.101 0.000 0.901 186 K N 1.498 121.985 120.400 0.144 0.000 2.213 186 K HA 0.681 5.003 4.320 0.003 0.000 0.270 186 K C -0.289 176.418 176.600 0.177 0.000 1.002 186 K CA -0.617 55.750 56.287 0.133 0.000 0.868 186 K CB 1.706 34.283 32.500 0.129 0.000 1.093 186 K HN 0.488 nan 8.250 nan 0.000 0.454 187 A N 3.107 126.013 122.820 0.143 0.000 2.354 187 A HA 0.683 5.005 4.320 0.003 0.000 0.321 187 A C -0.967 176.748 177.584 0.218 0.000 1.125 187 A CA -0.590 51.534 52.037 0.146 0.000 0.799 187 A CB 0.919 19.946 19.000 0.045 0.000 1.293 187 A HN 0.969 nan 8.150 nan 0.000 0.452 188 H N -1.764 117.419 119.070 0.189 0.000 2.967 188 H HA 0.647 5.205 4.556 0.003 0.000 0.318 188 H C -2.228 173.296 175.328 0.326 0.000 1.375 188 H CA -0.786 55.369 56.048 0.179 0.000 1.132 188 H CB 0.722 30.539 29.762 0.092 0.000 1.848 188 H HN 0.534 nan 8.280 nan 0.000 0.524 189 V N 1.669 121.851 119.914 0.447 0.000 2.604 189 V HA 0.480 4.602 4.120 0.003 0.000 0.305 189 V C 0.328 176.804 176.094 0.635 0.000 1.043 189 V CA -0.248 62.371 62.300 0.532 0.000 0.888 189 V CB 1.586 33.751 31.823 0.570 0.000 0.995 189 V HN 1.046 nan 8.190 nan 0.000 0.429 190 T N 0.216 115.091 114.554 0.536 0.000 2.924 190 T HA 0.675 5.027 4.350 0.003 0.000 0.291 190 T C -0.872 173.741 174.700 -0.145 0.000 1.045 190 T CA -0.669 61.627 62.100 0.327 0.000 1.015 190 T CB 1.843 70.969 68.868 0.429 0.000 1.103 190 T HN 0.856 nan 8.240 nan 0.000 0.496 191 H N 0.394 118.996 119.070 -0.780 0.000 2.667 191 H HA 0.457 5.014 4.556 0.003 0.000 0.353 191 H C -1.155 173.536 175.328 -1.063 0.000 1.072 191 H CA -0.942 54.505 56.048 -1.002 0.000 1.214 191 H CB 1.051 29.958 29.762 -1.425 0.000 1.600 191 H HN 0.705 nan 8.280 nan 0.000 0.527 192 H N 5.099 124.282 119.070 0.189 0.000 3.078 192 H HA 0.212 4.770 4.556 0.003 0.000 0.319 192 H C -2.728 172.641 175.328 0.069 0.000 0.995 192 H CA -1.979 54.094 56.048 0.042 0.000 1.417 192 H CB 1.480 31.212 29.762 -0.051 0.000 1.598 192 H HN 0.576 nan 8.280 nan 0.000 0.515 193 P HA 0.240 nan 4.420 nan 0.000 0.275 193 P C 0.089 177.397 177.300 0.013 0.000 1.228 193 P CA -0.304 62.815 63.100 0.031 0.000 0.786 193 P CB 1.286 32.946 31.700 -0.066 0.000 0.927 201 L N 2.986 123.893 121.223 -0.527 0.000 2.307 201 L HA 0.715 5.057 4.340 0.003 0.000 0.284 201 L C 0.279 176.957 176.870 -0.319 0.000 1.023 201 L CA -0.702 53.809 54.840 -0.549 0.000 0.810 201 L CB 1.552 43.073 42.059 -0.897 0.000 1.231 201 L HN 0.391 nan 8.230 nan 0.000 0.423 202 R N 2.628 123.148 120.500 0.033 0.000 2.435 202 R HA 0.392 4.734 4.340 0.003 0.000 0.308 202 R C -1.361 175.154 176.300 0.358 0.000 0.975 202 R CA -0.444 55.718 56.100 0.103 0.000 0.867 202 R CB 1.400 31.600 30.300 -0.167 0.000 1.171 202 R HN 0.699 nan 8.270 nan 0.000 0.470 203 c N 6.576 125.488 118.600 0.520 0.000 2.325 203 c HA 0.510 5.082 4.570 0.003 0.000 0.347 203 c C -0.862 173.313 174.090 0.141 0.000 1.263 203 c CA -0.597 55.918 56.329 0.311 0.000 1.806 203 c CB -0.627 41.866 42.510 -0.028 0.000 2.405 203 c HN 0.853 nan 8.230 nan 0.000 0.537 204 W N 4.549 125.842 121.300 -0.013 0.000 2.520 204 W HA 0.609 5.270 4.660 0.003 0.000 0.323 204 W C 0.041 176.573 176.519 0.021 0.000 1.062 204 W CA -0.423 56.933 57.345 0.018 0.000 1.215 204 W CB 1.204 30.501 29.460 -0.271 0.000 1.340 204 W HN 0.909 nan 8.180 nan 0.000 0.516 205 A N 4.487 127.520 122.820 0.356 0.000 2.318 205 A HA 0.920 5.242 4.320 0.003 0.000 0.324 205 A C -1.339 176.578 177.584 0.555 0.000 1.170 205 A CA -0.651 51.570 52.037 0.307 0.000 0.810 205 A CB 0.623 19.641 19.000 0.029 0.000 1.198 205 A HN 0.703 nan 8.150 nan 0.000 0.484 206 L N 1.471 122.973 121.223 0.466 0.000 2.408 206 L HA 0.678 5.020 4.340 0.003 0.000 0.268 206 L C 0.980 178.020 176.870 0.283 0.000 0.986 206 L CA -0.162 54.903 54.840 0.376 0.000 0.820 206 L CB 2.212 44.451 42.059 0.300 0.000 1.303 206 L HN 1.267 nan 8.230 nan 0.000 0.411 207 G N 2.047 110.921 108.800 0.124 0.000 2.160 207 G HA2 -0.287 3.675 3.960 0.003 0.000 0.244 207 G HA3 -0.287 3.675 3.960 0.003 0.000 0.244 207 G C -0.321 174.656 174.900 0.128 0.000 1.022 207 G CA 0.369 45.512 45.100 0.072 0.000 0.741 207 G HN 0.567 nan 8.290 nan 0.000 0.508 208 F N -1.024 118.987 119.950 0.101 0.000 2.399 208 F HA 0.847 5.375 4.527 0.003 0.000 0.334 208 F C -0.244 175.727 175.800 0.285 0.000 1.097 208 F CA -2.514 55.496 58.000 0.017 0.000 1.076 208 F CB 1.148 39.944 39.000 -0.340 0.000 1.162 208 F HN 0.115 nan 8.300 nan 0.000 0.495 209 Y N 4.278 124.807 120.300 0.381 0.000 2.470 209 Y HA 0.510 5.062 4.550 0.003 0.000 0.341 209 Y C -2.639 173.541 175.900 0.467 0.000 1.021 209 Y CA -2.585 55.773 58.100 0.431 0.000 1.025 209 Y CB 2.447 41.098 38.460 0.318 0.000 1.266 209 Y HN 0.514 nan 8.280 nan 0.000 0.448 210 P HA 0.034 nan 4.420 nan 0.000 0.273 210 P C -0.212 176.870 177.300 -0.364 0.000 1.258 210 P CA 0.642 63.035 63.100 -1.178 0.000 0.802 210 P CB 0.720 31.983 31.700 -0.728 0.000 1.040 211 A N -0.844 121.558 122.820 -0.697 0.000 2.016 211 A HA -0.059 4.263 4.320 0.003 0.000 0.217 211 A C 0.999 178.536 177.584 -0.078 0.000 1.162 211 A CA 0.887 52.546 52.037 -0.629 0.000 0.662 211 A CB -1.007 17.189 19.000 -1.341 0.000 0.812 211 A HN 0.503 nan 8.150 nan 0.000 0.450 212 D N -0.393 119.917 120.400 -0.150 0.000 2.455 212 D HA 0.418 5.060 4.640 0.003 0.000 0.241 212 D C -0.574 175.715 176.300 -0.019 0.000 1.138 212 D CA 0.655 54.600 54.000 -0.093 0.000 0.877 212 D CB 0.367 41.076 40.800 -0.152 0.000 1.187 212 D HN 0.273 nan 8.370 nan 0.000 0.451 213 I N 1.189 121.738 120.570 -0.034 0.000 2.908 213 I HA 0.294 4.465 4.170 0.003 0.000 0.300 213 I C -1.270 174.817 176.117 -0.051 0.000 1.385 213 I CA -0.301 60.958 61.300 -0.068 0.000 1.004 213 I CB 2.167 39.949 38.000 -0.363 0.000 1.309 213 I HN 0.270 nan 8.210 nan 0.000 0.449 214 T N 6.425 120.978 114.554 -0.001 0.000 2.848 214 T HA 0.645 4.996 4.350 0.003 0.000 0.285 214 T C -0.876 173.863 174.700 0.064 0.000 0.995 214 T CA -0.514 61.618 62.100 0.053 0.000 0.970 214 T CB 1.416 70.347 68.868 0.104 0.000 0.976 214 T HN 0.309 nan 8.240 nan 0.000 0.441 215 L N 3.164 124.402 121.223 0.024 0.000 2.381 215 L HA 0.664 5.006 4.340 0.003 0.000 0.274 215 L C -0.240 176.637 176.870 0.012 0.000 0.988 215 L CA -0.752 54.074 54.840 -0.024 0.000 0.824 215 L CB 2.110 44.146 42.059 -0.038 0.000 1.263 215 L HN 0.727 nan 8.230 nan 0.000 0.410 216 T N -1.360 113.179 114.554 -0.025 0.000 2.893 216 T HA 0.501 4.852 4.350 0.003 0.000 0.293 216 T C -0.839 173.820 174.700 -0.069 0.000 1.027 216 T CA -0.715 61.404 62.100 0.031 0.000 0.988 216 T CB 1.663 70.597 68.868 0.110 0.000 1.043 216 T HN 0.332 nan 8.240 nan 0.000 0.461 231 V N 0.704 120.152 119.914 -0.776 0.000 2.834 231 V HA 0.444 4.565 4.120 0.003 0.000 0.301 231 V C 0.626 176.498 176.094 -0.370 0.000 1.066 231 V CA -0.474 61.408 62.300 -0.697 0.000 1.052 231 V CB 1.495 32.683 31.823 -1.059 0.000 1.021 231 V HN 0.948 nan 8.190 nan 0.000 0.480 232 E N 1.790 121.850 120.200 -0.234 0.000 2.529 232 E HA -0.000 4.351 4.350 0.003 0.000 0.259 232 E C 0.012 176.561 176.600 -0.085 0.000 0.966 232 E CA 0.098 56.426 56.400 -0.120 0.000 0.937 232 E CB 0.417 30.073 29.700 -0.074 0.000 0.923 232 E HN 0.903 nan 8.360 nan 0.000 0.468 233 T N 5.370 119.918 114.554 -0.010 0.000 2.934 233 T HA 0.070 4.421 4.350 0.003 0.000 0.306 233 T C 0.187 174.962 174.700 0.125 0.000 1.042 233 T CA 0.265 62.419 62.100 0.091 0.000 1.145 233 T CB 0.200 69.144 68.868 0.127 0.000 0.982 233 T HN 0.451 nan 8.240 nan 0.000 0.544 234 R N 2.886 123.489 120.500 0.171 0.000 2.673 234 R HA 0.545 4.887 4.340 0.003 0.000 0.281 234 R C -3.370 172.997 176.300 0.111 0.000 0.991 234 R CA -2.371 53.809 56.100 0.134 0.000 0.896 234 R CB 1.633 31.969 30.300 0.059 0.000 1.201 234 R HN 0.283 nan 8.270 nan 0.000 0.457 235 P HA 0.123 nan 4.420 nan 0.000 0.280 235 P C 0.021 177.183 177.300 -0.230 0.000 1.244 235 P CA -0.247 62.639 63.100 -0.356 0.000 0.784 235 P CB 1.749 33.249 31.700 -0.333 0.000 0.913 236 A N 3.017 125.663 122.820 -0.290 0.000 2.067 236 A HA 0.268 4.589 4.320 0.003 0.000 0.217 236 A C 1.672 179.177 177.584 -0.132 0.000 1.156 236 A CA 1.446 53.392 52.037 -0.152 0.000 0.683 236 A CB -1.287 17.634 19.000 -0.132 0.000 0.808 236 A HN 0.708 nan 8.150 nan 0.000 0.455 237 G N -0.128 108.560 108.800 -0.187 0.000 2.195 237 G HA2 -0.258 3.704 3.960 0.003 0.000 0.224 237 G HA3 -0.258 3.704 3.960 0.003 0.000 0.224 237 G C 0.313 175.139 174.900 -0.124 0.000 0.990 237 G CA 0.786 45.805 45.100 -0.135 0.000 0.639 237 G HN 0.785 nan 8.290 nan 0.000 0.514 238 D N -0.202 120.116 120.400 -0.137 0.000 2.363 238 D HA 0.440 5.081 4.640 0.003 0.000 0.214 238 D C 1.726 177.946 176.300 -0.133 0.000 1.093 238 D CA 0.552 54.487 54.000 -0.108 0.000 0.837 238 D CB -0.236 40.519 40.800 -0.076 0.000 0.948 238 D HN 1.564 nan 8.370 nan 0.000 0.507 239 G N -0.081 108.598 108.800 -0.202 0.000 2.176 239 G HA2 -0.243 3.719 3.960 0.003 0.000 0.232 239 G HA3 -0.243 3.719 3.960 0.003 0.000 0.232 239 G C 0.496 175.268 174.900 -0.214 0.000 0.986 239 G CA 0.401 45.371 45.100 -0.217 0.000 0.643 239 G HN 0.801 nan 8.290 nan 0.000 0.522 240 T N -1.741 112.665 114.554 -0.248 0.000 2.922 240 T HA 0.839 5.191 4.350 0.003 0.000 0.281 240 T C -0.209 174.166 174.700 -0.543 0.000 1.005 240 T CA -0.816 61.189 62.100 -0.159 0.000 0.982 240 T CB 2.258 71.098 68.868 -0.047 0.000 1.158 240 T HN 0.427 nan 8.240 nan 0.000 0.566 241 F N -0.299 119.383 119.950 -0.447 0.000 2.631 241 F HA 0.643 5.172 4.527 0.003 0.000 0.328 241 F C 0.131 175.356 175.800 -0.958 0.000 1.067 241 F CA -0.922 56.678 58.000 -0.666 0.000 0.969 241 F CB 2.391 40.968 39.000 -0.704 0.000 1.332 241 F HN 0.633 nan 8.300 nan 0.000 0.490 242 Q N 0.779 120.418 119.800 -0.267 0.000 2.456 242 Q HA 0.685 5.026 4.340 0.003 0.000 0.284 242 Q C -1.577 174.617 176.000 0.324 0.000 1.061 242 Q CA -1.345 54.520 55.803 0.103 0.000 0.799 242 Q CB 3.811 32.677 28.738 0.214 0.000 1.445 242 Q HN 0.540 nan 8.270 nan 0.000 0.411 243 K N 1.055 121.728 120.400 0.454 0.000 2.575 243 K HA 0.549 4.871 4.320 0.003 0.000 0.279 243 K C -1.996 174.695 176.600 0.152 0.000 0.969 243 K CA -0.651 55.751 56.287 0.192 0.000 0.868 243 K CB 2.009 34.643 32.500 0.224 0.000 1.457 243 K HN 0.762 nan 8.250 nan 0.000 0.426 244 W N 0.860 122.105 121.300 -0.093 0.000 3.083 244 W HA 0.831 5.493 4.660 0.003 0.000 0.333 244 W C -1.898 174.530 176.519 -0.152 0.000 1.217 244 W CA -1.119 56.067 57.345 -0.266 0.000 1.170 244 W CB 1.332 30.277 29.460 -0.858 0.000 1.437 244 W HN 0.692 nan 8.180 nan 0.000 0.557 245 A N 2.082 125.168 122.820 0.443 0.000 2.449 245 A HA 0.775 5.096 4.320 0.003 0.000 0.302 245 A C -0.852 177.080 177.584 0.579 0.000 1.048 245 A CA -0.484 51.823 52.037 0.450 0.000 0.708 245 A CB 1.714 20.899 19.000 0.309 0.000 1.274 245 A HN 0.997 nan 8.150 nan 0.000 0.410 246 S N 0.240 116.175 115.700 0.391 0.000 2.546 246 S HA 0.804 5.275 4.470 0.003 0.000 0.274 246 S C -0.699 173.796 174.600 -0.174 0.000 1.121 246 S CA -0.213 58.015 58.200 0.048 0.000 0.887 246 S CB 1.232 64.415 63.200 -0.027 0.000 1.094 246 S HN 2.032 nan 8.310 nan 0.000 0.474 247 V N 0.766 120.366 119.914 -0.523 0.000 2.656 247 V HA 0.729 4.851 4.120 0.003 0.000 0.307 247 V C 1.163 176.992 176.094 -0.443 0.000 1.051 247 V CA -0.422 61.592 62.300 -0.478 0.000 0.893 247 V CB 0.830 32.265 31.823 -0.646 0.000 0.999 247 V HN 1.059 nan 8.190 nan 0.000 0.426 248 V N 5.405 125.145 119.914 -0.290 0.000 2.220 248 V HA -0.091 4.031 4.120 0.003 0.000 0.246 248 V C 1.553 177.460 176.094 -0.312 0.000 1.049 248 V CA 2.294 64.451 62.300 -0.238 0.000 1.003 248 V CB -0.067 31.669 31.823 -0.145 0.000 0.634 248 V HN 1.071 nan 8.190 nan 0.000 0.444 256 N N -0.778 118.008 118.700 0.143 0.000 2.461 256 N HA 0.115 4.856 4.740 0.003 0.000 0.188 256 N C -0.917 174.438 175.510 -0.258 0.000 1.134 256 N CA 0.313 53.315 53.050 -0.079 0.000 0.878 256 N CB 0.380 38.754 38.487 -0.188 0.000 0.972 256 N HN 0.100 nan 8.380 nan 0.000 0.456 257 Y N -0.626 119.772 120.300 0.164 0.000 2.429 257 Y HA 0.457 5.009 4.550 0.003 0.000 0.342 257 Y C 0.114 176.261 175.900 0.411 0.000 1.004 257 Y CA -0.738 57.533 58.100 0.285 0.000 1.075 257 Y CB 2.108 40.703 38.460 0.226 0.000 1.214 257 Y HN -0.281 nan 8.280 nan 0.000 0.455 258 T N 2.579 117.447 114.554 0.522 0.000 2.881 258 T HA 0.302 4.654 4.350 0.003 0.000 0.290 258 T C -1.404 173.219 174.700 -0.127 0.000 1.000 258 T CA -0.535 61.675 62.100 0.183 0.000 0.978 258 T CB 0.719 69.633 68.868 0.077 0.000 0.997 258 T HN 0.799 nan 8.240 nan 0.000 0.443 259 c N 5.228 123.449 118.600 -0.633 0.000 2.341 259 c HA 0.753 5.325 4.570 0.003 0.000 0.338 259 c C -0.104 173.716 174.090 -0.451 0.000 1.257 259 c CA -0.618 55.154 56.329 -0.927 0.000 1.883 259 c CB -0.350 41.255 42.510 -1.508 0.000 2.334 259 c HN 0.923 nan 8.230 nan 0.000 0.524 260 R N 3.802 124.088 120.500 -0.356 0.000 2.562 260 R HA 0.704 5.045 4.340 0.003 0.000 0.298 260 R C -1.357 174.707 176.300 -0.394 0.000 0.961 260 R CA -0.577 55.314 56.100 -0.348 0.000 0.881 260 R CB 2.067 32.198 30.300 -0.283 0.000 1.159 260 R HN 0.638 nan 8.270 nan 0.000 0.450 261 V N 3.998 123.627 119.914 -0.475 0.000 2.378 261 V HA 0.329 4.451 4.120 0.003 0.000 0.288 261 V C -1.093 174.707 176.094 -0.490 0.000 1.016 261 V CA -0.902 61.175 62.300 -0.370 0.000 0.840 261 V CB 0.873 32.551 31.823 -0.241 0.000 0.994 261 V HN 0.621 nan 8.190 nan 0.000 0.431 262 Y N 3.913 124.167 120.300 -0.077 0.000 2.335 262 Y HA 0.696 5.247 4.550 0.003 0.000 0.339 262 Y C 0.283 176.174 175.900 -0.014 0.000 0.987 262 Y CA -0.273 57.799 58.100 -0.048 0.000 1.140 262 Y CB 1.036 39.459 38.460 -0.061 0.000 1.173 262 Y HN 0.663 nan 8.280 nan 0.000 0.486 263 H N 2.140 121.214 119.070 0.006 0.000 3.123 263 H HA 0.074 4.632 4.556 0.003 0.000 0.346 263 H C 0.155 175.482 175.328 -0.001 0.000 1.138 263 H CA -0.510 55.514 56.048 -0.040 0.000 1.273 263 H CB 1.948 31.639 29.762 -0.119 0.000 1.926 263 H HN 0.817 nan 8.280 nan 0.000 0.524 264 E N 2.387 122.403 120.200 -0.306 0.000 2.338 264 E HA -0.006 4.345 4.350 0.003 0.000 0.197 264 E C 1.495 178.121 176.600 0.043 0.000 1.007 264 E CA 1.512 57.838 56.400 -0.124 0.000 0.849 264 E CB -0.139 29.442 29.700 -0.199 0.000 0.774 264 E HN 0.683 nan 8.360 nan 0.000 0.506 265 G N 0.796 109.751 108.800 0.259 0.000 2.448 265 G HA2 -0.028 3.934 3.960 0.003 0.000 0.218 265 G HA3 -0.028 3.934 3.960 0.003 0.000 0.218 265 G C 0.555 175.563 174.900 0.180 0.000 1.135 265 G CA 0.103 45.376 45.100 0.288 0.000 0.784 265 G HN 0.209 nan 8.290 nan 0.000 0.543 266 L N 1.025 122.346 121.223 0.163 0.000 2.416 266 L HA 0.180 4.521 4.340 0.003 0.000 0.272 266 L C -0.891 176.015 176.870 0.059 0.000 1.161 266 L CA -1.471 53.421 54.840 0.088 0.000 0.845 266 L CB 1.238 43.331 42.059 0.057 0.000 1.119 266 L HN -0.010 nan 8.230 nan 0.000 0.464 267 P HA -0.143 nan 4.420 nan 0.000 0.215 267 P C -0.593 176.722 177.300 0.024 0.000 1.153 267 P CA 1.238 64.358 63.100 0.032 0.000 0.853 267 P CB 0.215 31.930 31.700 0.026 0.000 0.788 268 E N -2.824 117.385 120.200 0.015 0.000 2.392 268 E HA 0.474 4.826 4.350 0.003 0.000 0.279 268 E C -3.087 173.498 176.600 -0.024 0.000 0.964 268 E CA -2.755 53.648 56.400 0.006 0.000 0.777 268 E CB 0.497 30.197 29.700 -0.000 0.000 1.249 268 E HN -0.254 nan 8.360 nan 0.000 0.449 269 P HA -0.042 nan 4.420 nan 0.000 0.266 269 P C -0.695 176.497 177.300 -0.180 0.000 1.186 269 P CA 0.290 63.282 63.100 -0.181 0.000 0.767 269 P CB 0.374 31.897 31.700 -0.294 0.000 0.820 270 L N 1.444 122.533 121.223 -0.223 0.000 2.399 270 L HA 0.500 4.842 4.340 0.003 0.000 0.266 270 L C 0.840 177.589 176.870 -0.202 0.000 1.114 270 L CA 0.071 54.811 54.840 -0.167 0.000 0.804 270 L CB 0.852 42.832 42.059 -0.132 0.000 1.146 270 L HN 0.278 nan 8.230 nan 0.000 0.451 271 T N 3.281 117.754 114.554 -0.135 0.000 2.928 271 T HA 0.720 5.072 4.350 0.003 0.000 0.296 271 T C -1.152 173.498 174.700 -0.083 0.000 1.000 271 T CA -0.427 61.599 62.100 -0.125 0.000 0.989 271 T CB 1.086 69.900 68.868 -0.089 0.000 1.005 271 T HN 0.346 nan 8.240 nan 0.000 0.442 272 L N 1.899 123.066 121.223 -0.093 0.000 2.568 272 L HA 0.851 5.193 4.340 0.003 0.000 0.257 272 L C -0.693 176.182 176.870 0.009 0.000 1.024 272 L CA -1.288 53.533 54.840 -0.032 0.000 0.854 272 L CB 1.385 43.437 42.059 -0.012 0.000 1.460 272 L HN 0.567 nan 8.230 nan 0.000 0.409 273 R N -0.636 119.928 120.500 0.107 0.000 2.869 273 R HA 0.438 4.780 4.340 0.003 0.000 0.263 273 R C -1.417 175.073 176.300 0.317 0.000 1.066 273 R CA -0.754 55.498 56.100 0.253 0.000 0.960 273 R CB 1.632 32.065 30.300 0.222 0.000 1.221 273 R HN 0.853 nan 8.270 nan 0.000 0.474 274 W N 3.463 124.903 121.300 0.233 0.000 2.343 274 W HA -0.044 4.617 4.660 0.003 0.000 0.337 274 W C -0.814 175.780 176.519 0.126 0.000 1.320 274 W CA 0.729 58.179 57.345 0.176 0.000 1.290 274 W CB 0.610 30.156 29.460 0.144 0.000 1.206 274 W HN 0.659 nan 8.180 nan 0.000 0.565 275 E N 6.140 125.904 120.200 -0.726 0.000 2.182 275 E HA 0.456 4.808 4.350 0.003 0.000 0.258 275 E C -0.099 175.828 176.600 -1.122 0.000 0.879 275 E CA -0.929 55.029 56.400 -0.737 0.000 0.754 275 E CB 1.693 31.196 29.700 -0.327 0.000 1.162 275 E HN 0.530 nan 8.360 nan 0.000 0.419 276 R N 0.000 119.987 120.500 -0.855 0.000 2.786 276 R HA 0.000 4.342 4.340 0.003 0.000 0.208 276 R CA 0.000 55.819 56.100 -0.468 0.000 0.921 276 R CB 0.000 30.127 30.300 -0.288 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535