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 2zsw_1_E DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.683 174.900 -0.362 0.000 0.946 1 G CA 0.000 44.988 45.100 -0.187 0.000 0.502 2 P HA 0.441 nan 4.420 nan 0.000 0.274 2 P C -1.071 175.917 177.300 -0.520 0.000 1.246 2 P CA 0.023 62.947 63.100 -0.292 0.000 0.795 2 P CB 0.978 32.610 31.700 -0.113 0.000 1.006 3 H N -1.338 117.753 119.070 0.036 0.000 2.949 3 H HA 0.545 5.104 4.556 0.005 0.000 0.356 3 H C -0.393 174.986 175.328 0.084 0.000 1.212 3 H CA -0.527 55.550 56.048 0.048 0.000 1.136 3 H CB 2.001 31.779 29.762 0.027 0.000 1.869 3 H HN 0.516 nan 8.280 nan 0.000 0.556 4 S N 0.901 116.751 115.700 0.250 0.000 2.540 4 S HA 0.467 4.940 4.470 0.005 0.000 0.275 4 S C -1.375 173.355 174.600 0.216 0.000 1.123 4 S CA -0.895 57.448 58.200 0.237 0.000 0.907 4 S CB 2.150 65.501 63.200 0.252 0.000 1.081 4 S HN 0.384 nan 8.310 nan 0.000 0.476 5 L N 2.053 123.422 121.223 0.244 0.000 2.316 5 L HA 0.760 5.103 4.340 0.005 0.000 0.280 5 L C -0.519 176.519 176.870 0.280 0.000 1.006 5 L CA -0.260 54.726 54.840 0.242 0.000 0.836 5 L CB 1.100 43.348 42.059 0.314 0.000 1.221 5 L HN 0.878 nan 8.230 nan 0.000 0.418 6 R N 3.420 124.054 120.500 0.223 0.000 2.750 6 R HA 0.631 4.974 4.340 0.005 0.000 0.281 6 R C -1.706 174.727 176.300 0.221 0.000 0.972 6 R CA -0.504 55.779 56.100 0.306 0.000 0.912 6 R CB 1.884 32.380 30.300 0.327 0.000 1.187 6 R HN 0.550 nan 8.270 nan 0.000 0.464 7 Y N 1.847 122.466 120.300 0.531 0.000 2.341 7 Y HA 0.436 4.989 4.550 0.005 0.000 0.338 7 Y C -0.805 175.384 175.900 0.481 0.000 0.965 7 Y CA -0.552 57.847 58.100 0.499 0.000 1.108 7 Y CB 1.277 39.956 38.460 0.364 0.000 1.180 7 Y HN 0.386 nan 8.280 nan 0.000 0.458 8 F N 2.979 123.122 119.950 0.322 0.000 2.388 8 F HA 0.550 5.081 4.527 0.006 0.000 0.358 8 F C -0.348 175.482 175.800 0.050 0.000 1.122 8 F CA -1.248 56.858 58.000 0.177 0.000 1.056 8 F CB 1.116 40.250 39.000 0.223 0.000 1.155 8 F HN 0.077 nan 8.300 nan 0.000 0.461 9 V N 3.064 122.993 119.914 0.024 0.000 2.513 9 V HA 0.621 4.744 4.120 0.005 0.000 0.299 9 V C -0.306 175.625 176.094 -0.271 0.000 1.035 9 V CA -0.526 61.658 62.300 -0.193 0.000 0.889 9 V CB 2.187 33.873 31.823 -0.229 0.000 0.988 9 V HN 0.764 nan 8.190 nan 0.000 0.440 10 T N 3.509 117.834 114.554 -0.381 0.000 2.881 10 T HA 0.771 5.124 4.350 0.005 0.000 0.290 10 T C -0.474 174.061 174.700 -0.275 0.000 1.000 10 T CA -0.464 61.480 62.100 -0.260 0.000 0.978 10 T CB 1.751 70.528 68.868 -0.152 0.000 0.997 10 T HN 0.918 nan 8.240 nan 0.000 0.443 11 A N 2.513 125.262 122.820 -0.118 0.000 2.357 11 A HA 0.734 5.057 4.320 0.005 0.000 0.295 11 A C -0.863 176.770 177.584 0.082 0.000 1.121 11 A CA -0.670 51.402 52.037 0.059 0.000 0.742 11 A CB 1.019 20.108 19.000 0.148 0.000 1.181 11 A HN 0.686 nan 8.150 nan 0.000 0.454 12 V N 3.242 123.202 119.914 0.077 0.000 2.349 12 V HA 0.424 4.547 4.120 0.005 0.000 0.284 12 V C 0.666 176.805 176.094 0.076 0.000 1.014 12 V CA -0.328 62.009 62.300 0.062 0.000 0.826 12 V CB 1.176 33.010 31.823 0.018 0.000 1.009 12 V HN 1.073 nan 8.190 nan 0.000 0.431 13 S N 5.246 121.007 115.700 0.101 0.000 2.600 13 S HA 0.607 5.080 4.470 0.005 0.000 0.265 13 S C 0.183 174.818 174.600 0.058 0.000 1.325 13 S CA -0.624 57.633 58.200 0.095 0.000 1.002 13 S CB 0.689 63.970 63.200 0.135 0.000 0.921 13 S HN 0.952 nan 8.310 nan 0.000 0.554 14 R N -0.609 119.920 120.500 0.049 0.000 3.107 14 R HA 0.320 4.663 4.340 0.005 0.000 0.224 14 R C -3.543 172.773 176.300 0.028 0.000 1.734 14 R CA -1.322 54.794 56.100 0.026 0.000 1.303 14 R CB -0.455 29.854 30.300 0.014 0.000 1.570 14 R HN 0.370 nan 8.270 nan 0.000 0.606 15 P HA 0.013 nan 4.420 nan 0.000 0.267 15 P C 0.969 178.281 177.300 0.021 0.000 1.201 15 P CA 1.577 64.697 63.100 0.034 0.000 0.775 15 P CB 0.635 32.359 31.700 0.041 0.000 0.854 16 G N 1.317 110.128 108.800 0.019 0.000 2.225 16 G HA2 -0.277 3.686 3.960 0.005 0.000 0.272 16 G HA3 -0.277 3.686 3.960 0.005 0.000 0.272 16 G C 0.507 175.412 174.900 0.009 0.000 0.996 16 G CA 0.589 45.697 45.100 0.013 0.000 0.710 16 G HN 0.527 nan 8.290 nan 0.000 0.522 17 L N -1.281 119.948 121.223 0.010 0.000 2.993 17 L HA 0.530 4.872 4.340 0.005 0.000 0.264 17 L C 1.227 178.101 176.870 0.007 0.000 1.154 17 L CA 0.415 55.258 54.840 0.006 0.000 0.972 17 L CB 0.479 42.540 42.059 0.003 0.000 1.373 17 L HN 0.817 nan 8.230 nan 0.000 0.564 18 G N -0.005 108.803 108.800 0.012 0.000 2.369 18 G HA2 -0.019 3.944 3.960 0.005 0.000 0.295 18 G HA3 -0.019 3.944 3.960 0.005 0.000 0.295 18 G C -1.314 173.600 174.900 0.023 0.000 1.298 18 G CA -0.890 44.218 45.100 0.014 0.000 0.940 18 G HN -0.158 nan 8.290 nan 0.000 0.536 19 E N 0.625 120.841 120.200 0.026 0.000 2.404 19 E HA 0.322 4.675 4.350 0.005 0.000 0.261 19 E C -1.935 174.694 176.600 0.048 0.000 1.074 19 E CA -0.960 55.462 56.400 0.037 0.000 0.917 19 E CB 0.255 29.978 29.700 0.039 0.000 0.965 19 E HN 0.207 nan 8.360 nan 0.000 0.433 20 P HA -0.014 nan 4.420 nan 0.000 0.267 20 P C -0.164 177.190 177.300 0.091 0.000 1.201 20 P CA 0.314 63.463 63.100 0.082 0.000 0.775 20 P CB 0.442 32.209 31.700 0.111 0.000 0.854 21 R N 2.508 123.056 120.500 0.080 0.000 2.312 21 R HA 0.372 4.715 4.340 0.005 0.000 0.311 21 R C -1.495 174.878 176.300 0.121 0.000 1.004 21 R CA -0.522 55.620 56.100 0.071 0.000 0.902 21 R CB 0.282 30.590 30.300 0.015 0.000 1.073 21 R HN 0.476 nan 8.270 nan 0.000 0.457 22 Y N 4.670 124.974 120.300 0.007 0.000 2.409 22 Y HA 0.487 5.039 4.550 0.005 0.000 0.343 22 Y C -1.140 174.778 175.900 0.030 0.000 0.973 22 Y CA -0.848 57.266 58.100 0.023 0.000 1.064 22 Y CB 1.851 40.373 38.460 0.104 0.000 1.207 22 Y HN 0.594 nan 8.280 nan 0.000 0.452 23 M N 4.560 123.778 119.600 -0.636 0.000 2.446 23 M HA 0.365 4.848 4.480 0.005 0.000 0.294 23 M C -1.590 174.355 176.300 -0.592 0.000 1.158 23 M CA -0.551 54.478 55.300 -0.451 0.000 0.899 23 M CB 2.697 35.142 32.600 -0.258 0.000 1.687 23 M HN 0.659 nan 8.290 nan 0.000 0.455 24 E N 1.983 122.032 120.200 -0.251 0.000 2.191 24 E HA 0.558 4.911 4.350 0.005 0.000 0.263 24 E C -1.527 175.047 176.600 -0.043 0.000 0.881 24 E CA -0.624 55.722 56.400 -0.090 0.000 0.757 24 E CB 2.588 32.343 29.700 0.091 0.000 1.147 24 E HN 0.326 nan 8.360 nan 0.000 0.414 25 V N 2.470 122.430 119.914 0.077 0.000 2.407 25 V HA 0.505 4.628 4.120 0.005 0.000 0.291 25 V C 0.378 176.478 176.094 0.010 0.000 1.018 25 V CA -0.855 61.419 62.300 -0.043 0.000 0.842 25 V CB 1.705 33.492 31.823 -0.060 0.000 0.996 25 V HN 0.747 nan 8.190 nan 0.000 0.426 26 G N 3.292 111.971 108.800 -0.201 0.000 2.356 26 G HA2 0.595 4.558 3.960 0.005 0.000 0.298 26 G HA3 0.595 4.558 3.960 0.005 0.000 0.298 26 G C -1.466 173.294 174.900 -0.232 0.000 1.145 26 G CA -0.232 44.700 45.100 -0.280 0.000 0.850 26 G HN 0.542 nan 8.290 nan 0.000 0.487 27 Y N 1.026 121.436 120.300 0.184 0.000 2.346 27 Y HA 0.368 4.921 4.550 0.005 0.000 0.332 27 Y C -0.138 175.852 175.900 0.151 0.000 0.985 27 Y CA -0.768 57.465 58.100 0.222 0.000 1.112 27 Y CB 2.627 41.088 38.460 0.002 0.000 1.170 27 Y HN 0.319 nan 8.280 nan 0.000 0.447 28 V N 4.192 124.204 119.914 0.164 0.000 2.333 28 V HA 0.186 4.309 4.120 0.005 0.000 0.274 28 V C -0.663 175.519 176.094 0.147 0.000 1.028 28 V CA -0.773 61.535 62.300 0.012 0.000 0.851 28 V CB 0.654 32.338 31.823 -0.232 0.000 1.000 28 V HN 0.888 nan 8.190 nan 0.000 0.456 29 D N 4.379 124.878 120.400 0.165 0.000 2.705 29 D HA -0.185 4.458 4.640 0.005 0.000 0.240 29 D C 0.520 176.915 176.300 0.158 0.000 1.137 29 D CA 1.293 55.391 54.000 0.162 0.000 0.677 29 D CB -0.985 39.922 40.800 0.179 0.000 1.049 29 D HN 0.928 nan 8.370 nan 0.000 0.427 30 D N -3.231 117.262 120.400 0.155 0.000 2.705 30 D HA -0.176 4.467 4.640 0.005 0.000 0.187 30 D C -0.022 176.478 176.300 0.333 0.000 1.015 30 D CA 1.900 55.976 54.000 0.127 0.000 1.030 30 D CB -1.373 39.446 40.800 0.031 0.000 1.100 30 D HN 0.473 nan 8.370 nan 0.000 0.439 31 T N 1.245 116.011 114.554 0.353 0.000 2.761 31 T HA 0.239 4.592 4.350 0.005 0.000 0.296 31 T C 0.345 175.239 174.700 0.323 0.000 0.934 31 T CA -0.376 61.939 62.100 0.359 0.000 1.091 31 T CB 1.394 70.470 68.868 0.348 0.000 0.896 31 T HN 0.161 nan 8.240 nan 0.000 0.515 32 E N 2.494 122.761 120.200 0.112 0.000 2.414 32 E HA 0.065 4.418 4.350 0.005 0.000 0.263 32 E C 0.063 176.659 176.600 -0.007 0.000 1.000 32 E CA -0.103 56.100 56.400 -0.327 0.000 0.914 32 E CB 0.270 29.710 29.700 -0.433 0.000 0.948 32 E HN 0.698 nan 8.360 nan 0.000 0.444 33 F N 3.451 123.241 119.950 -0.268 0.000 2.819 33 F HA 0.240 4.770 4.527 0.005 0.000 0.325 33 F C -0.562 175.107 175.800 -0.217 0.000 1.041 33 F CA -0.210 57.629 58.000 -0.268 0.000 1.184 33 F CB 0.084 38.934 39.000 -0.251 0.000 1.019 33 F HN 0.158 nan 8.300 nan 0.000 0.590 34 V N -0.181 119.202 119.914 -0.885 0.000 3.007 34 V HA 0.753 4.876 4.120 0.005 0.000 0.311 34 V C -0.907 174.946 176.094 -0.401 0.000 1.120 34 V CA -1.132 60.858 62.300 -0.517 0.000 0.980 34 V CB 1.968 33.571 31.823 -0.368 0.000 1.033 34 V HN 0.460 nan 8.190 nan 0.000 0.429 35 R N 2.169 122.451 120.500 -0.362 0.000 2.626 35 R HA 0.699 5.042 4.340 0.005 0.000 0.274 35 R C -2.466 173.524 176.300 -0.518 0.000 1.031 35 R CA -0.576 55.288 56.100 -0.394 0.000 0.898 35 R CB 2.406 32.528 30.300 -0.297 0.000 1.222 35 R HN 0.882 nan 8.270 nan 0.000 0.455 36 F N 2.807 122.349 119.950 -0.680 0.000 2.529 36 F HA 0.452 4.983 4.527 0.005 0.000 0.320 36 F C -1.383 174.252 175.800 -0.276 0.000 1.118 36 F CA -0.577 57.107 58.000 -0.527 0.000 0.915 36 F CB 1.906 40.541 39.000 -0.608 0.000 1.161 36 F HN 0.505 nan 8.300 nan 0.000 0.445 37 D N 2.521 122.378 120.400 -0.904 0.000 2.696 37 D HA 0.200 4.843 4.640 0.005 0.000 0.251 37 D C 0.357 176.228 176.300 -0.715 0.000 1.188 37 D CA -0.113 53.523 54.000 -0.605 0.000 0.876 37 D CB 2.094 42.675 40.800 -0.365 0.000 1.334 37 D HN 0.483 nan 8.370 nan 0.000 0.540 38 S N 2.143 117.610 115.700 -0.390 0.000 2.481 38 S HA -0.069 4.404 4.470 0.005 0.000 0.231 38 S C 0.576 175.092 174.600 -0.140 0.000 0.996 38 S CA 0.175 58.255 58.200 -0.199 0.000 0.942 38 S CB -0.011 63.257 63.200 0.113 0.000 0.768 38 S HN 0.457 nan 8.310 nan 0.000 0.520 39 D N 2.975 123.288 120.400 -0.146 0.000 2.482 39 D HA 0.524 5.167 4.640 0.005 0.000 0.244 39 D C -0.094 176.134 176.300 -0.119 0.000 1.242 39 D CA 0.615 54.552 54.000 -0.104 0.000 1.097 39 D CB 0.151 40.898 40.800 -0.088 0.000 1.109 39 D HN 0.580 nan 8.370 nan 0.000 0.510 40 A N 1.014 123.777 122.820 -0.094 0.000 2.586 40 A HA 0.451 4.774 4.320 0.005 0.000 0.296 40 A C 0.734 178.294 177.584 -0.041 0.000 1.040 40 A CA -0.079 51.912 52.037 -0.077 0.000 0.701 40 A CB 0.494 19.430 19.000 -0.106 0.000 1.277 40 A HN 0.219 nan 8.150 nan 0.000 0.413 41 E N 0.162 120.346 120.200 -0.027 0.000 2.118 41 E HA 0.048 4.401 4.350 0.005 0.000 0.195 41 E C 0.839 177.441 176.600 0.004 0.000 0.992 41 E CA 2.092 58.487 56.400 -0.009 0.000 0.804 41 E CB -0.640 29.055 29.700 -0.009 0.000 0.741 41 E HN 2.274 nan 8.360 nan 0.000 0.458 42 N N 1.590 120.289 118.700 -0.002 0.000 2.841 42 N HA 0.502 5.245 4.740 0.005 0.000 0.257 42 N C -2.707 172.811 175.510 0.014 0.000 1.396 42 N CA -0.952 52.109 53.050 0.019 0.000 0.823 42 N CB 0.639 39.136 38.487 0.017 0.000 1.162 42 N HN 0.195 nan 8.380 nan 0.000 0.503 43 P HA 0.606 nan 4.420 nan 0.000 0.272 43 P C 0.114 177.482 177.300 0.112 0.000 1.223 43 P CA 0.042 63.102 63.100 -0.066 0.000 0.784 43 P CB 0.852 32.452 31.700 -0.167 0.000 0.923 44 R N 0.873 121.403 120.500 0.051 0.000 2.698 44 R HA 0.416 4.759 4.340 0.005 0.000 0.275 44 R C -1.212 175.284 176.300 0.326 0.000 1.001 44 R CA -0.781 55.469 56.100 0.250 0.000 0.896 44 R CB 0.219 30.580 30.300 0.102 0.000 1.218 44 R HN 0.514 nan 8.270 nan 0.000 0.462 45 Y N 1.406 121.931 120.300 0.375 0.000 2.511 45 Y HA 0.285 4.838 4.550 0.005 0.000 0.332 45 Y C 0.610 176.550 175.900 0.067 0.000 1.177 45 Y CA 1.117 59.417 58.100 0.334 0.000 1.422 45 Y CB 0.955 39.645 38.460 0.384 0.000 1.271 45 Y HN 0.714 nan 8.280 nan 0.000 0.550 46 E N 6.091 126.274 120.200 -0.027 0.000 2.266 46 E HA 0.335 4.688 4.350 0.005 0.000 0.268 46 E C -2.593 173.832 176.600 -0.291 0.000 0.879 46 E CA -2.434 53.773 56.400 -0.323 0.000 0.762 46 E CB 1.784 31.318 29.700 -0.276 0.000 1.199 46 E HN 0.312 nan 8.360 nan 0.000 0.422 47 P HA 0.127 nan 4.420 nan 0.000 0.271 47 P C -0.266 176.902 177.300 -0.220 0.000 1.218 47 P CA -0.248 62.738 63.100 -0.191 0.000 0.780 47 P CB 0.962 32.541 31.700 -0.202 0.000 0.901 48 R N 0.257 120.622 120.500 -0.224 0.000 2.541 48 R HA 0.486 4.829 4.340 0.005 0.000 0.332 48 R C 0.063 176.235 176.300 -0.215 0.000 0.951 48 R CA -0.254 55.718 56.100 -0.214 0.000 1.136 48 R CB 0.571 30.740 30.300 -0.219 0.000 1.449 48 R HN 0.550 nan 8.270 nan 0.000 0.531 49 A N 0.370 122.990 122.820 -0.333 0.000 2.449 49 A HA 0.517 4.840 4.320 0.005 0.000 0.302 49 A C 0.729 178.044 177.584 -0.450 0.000 1.048 49 A CA -0.636 51.145 52.037 -0.427 0.000 0.708 49 A CB 2.015 20.579 19.000 -0.727 0.000 1.274 49 A HN 0.068 nan 8.150 nan 0.000 0.410 50 R N 1.356 121.723 120.500 -0.221 0.000 2.091 50 R HA -0.144 4.199 4.340 0.005 0.000 0.238 50 R C 1.722 178.016 176.300 -0.010 0.000 1.136 50 R CA 2.690 58.744 56.100 -0.077 0.000 0.959 50 R CB -0.208 30.105 30.300 0.021 0.000 0.856 50 R HN 0.947 nan 8.270 nan 0.000 0.437 51 W N -0.924 120.424 121.300 0.080 0.000 2.387 51 W HA -0.164 4.499 4.660 0.005 0.000 0.272 51 W C 1.021 177.622 176.519 0.136 0.000 1.224 51 W CA 0.224 57.624 57.345 0.092 0.000 1.210 51 W CB -0.634 28.870 29.460 0.073 0.000 1.125 51 W HN 0.089 nan 8.180 nan 0.000 0.572 52 M N 1.519 120.987 119.600 -0.221 0.000 2.394 52 M HA -0.091 4.392 4.480 0.005 0.000 0.264 52 M C 1.577 178.030 176.300 0.256 0.000 1.073 52 M CA 1.188 56.485 55.300 -0.005 0.000 1.111 52 M CB -1.086 31.420 32.600 -0.157 0.000 1.401 52 M HN 0.114 nan 8.290 nan 0.000 0.448 53 E N 0.085 120.391 120.200 0.177 0.000 2.331 53 E HA -0.203 4.150 4.350 0.005 0.000 0.199 53 E C 1.795 178.547 176.600 0.254 0.000 1.008 53 E CA 0.757 57.287 56.400 0.216 0.000 0.843 53 E CB -0.038 29.719 29.700 0.094 0.000 0.761 53 E HN 0.597 nan 8.360 nan 0.000 0.507 54 Q N 0.465 120.404 119.800 0.232 0.000 2.291 54 Q HA -0.067 4.276 4.340 0.005 0.000 0.205 54 Q C 0.168 176.273 176.000 0.175 0.000 0.970 54 Q CA 0.515 56.435 55.803 0.194 0.000 0.876 54 Q CB 0.140 28.994 28.738 0.194 0.000 0.935 54 Q HN 0.205 nan 8.270 nan 0.000 0.455 55 E N 0.950 121.251 120.200 0.168 0.000 2.373 55 E HA 0.187 4.540 4.350 0.005 0.000 0.267 55 E C 0.175 176.893 176.600 0.196 0.000 1.032 55 E CA 0.080 56.489 56.400 0.014 0.000 0.889 55 E CB 0.882 30.275 29.700 -0.513 0.000 0.984 55 E HN 0.193 nan 8.360 nan 0.000 0.425 56 G N 2.207 111.096 108.800 0.147 0.000 2.547 56 G HA2 0.223 4.186 3.960 0.005 0.000 0.291 56 G HA3 0.223 4.186 3.960 0.005 0.000 0.291 56 G C -1.673 173.407 174.900 0.300 0.000 1.211 56 G CA -1.048 44.182 45.100 0.217 0.000 0.950 56 G HN 0.268 nan 8.290 nan 0.000 0.504 57 P HA -0.081 nan 4.420 nan 0.000 0.218 57 P C 1.437 178.879 177.300 0.237 0.000 1.148 57 P CA 1.265 64.542 63.100 0.296 0.000 0.822 57 P CB 0.208 32.018 31.700 0.183 0.000 0.784 58 E N -1.554 118.742 120.200 0.160 0.000 2.110 58 E HA -0.230 4.123 4.350 0.005 0.000 0.193 58 E C 2.025 178.652 176.600 0.045 0.000 0.988 58 E CA 0.952 57.411 56.400 0.100 0.000 0.804 58 E CB -0.826 28.930 29.700 0.093 0.000 0.745 58 E HN 0.326 nan 8.360 nan 0.000 0.458 59 Y N 0.433 120.666 120.300 -0.112 0.000 2.145 59 Y HA -0.258 4.295 4.550 0.005 0.000 0.286 59 Y C 1.679 177.343 175.900 -0.392 0.000 1.145 59 Y CA 1.681 59.586 58.100 -0.325 0.000 1.148 59 Y CB -0.434 37.711 38.460 -0.526 0.000 0.981 59 Y HN 0.036 nan 8.280 nan 0.000 0.507 60 W N 0.384 121.674 121.300 -0.018 0.000 2.407 60 W HA -0.079 4.584 4.660 0.005 0.000 0.305 60 W C 2.490 178.930 176.519 -0.132 0.000 1.196 60 W CA 1.080 58.369 57.345 -0.093 0.000 1.311 60 W CB -0.686 28.829 29.460 0.092 0.000 1.135 60 W HN 0.065 nan 8.180 nan 0.000 0.514 61 E N 1.248 121.532 120.200 0.140 0.000 2.065 61 E HA -0.299 4.054 4.350 0.005 0.000 0.201 61 E C 2.429 178.991 176.600 -0.063 0.000 1.016 61 E CA 2.998 59.432 56.400 0.056 0.000 0.818 61 E CB -0.498 29.238 29.700 0.060 0.000 0.749 61 E HN 0.139 nan 8.360 nan 0.000 0.453 62 R N 0.995 121.400 120.500 -0.159 0.000 2.073 62 R HA -0.095 4.248 4.340 0.005 0.000 0.234 62 R C 2.243 178.332 176.300 -0.353 0.000 1.134 62 R CA 1.842 57.804 56.100 -0.230 0.000 0.952 62 R CB -1.443 28.718 30.300 -0.232 0.000 0.850 62 R HN 0.263 nan 8.270 nan 0.000 0.433 63 E N 0.286 120.146 120.200 -0.568 0.000 2.106 63 E HA -0.082 4.271 4.350 0.005 0.000 0.192 63 E C 2.206 178.482 176.600 -0.540 0.000 0.984 63 E CA 1.803 57.729 56.400 -0.789 0.000 0.806 63 E CB -0.702 28.188 29.700 -1.350 0.000 0.750 63 E HN 0.623 nan 8.360 nan 0.000 0.458 64 T N 2.315 116.745 114.554 -0.206 0.000 2.652 64 T HA -0.175 4.178 4.350 0.005 0.000 0.267 64 T C 1.785 176.409 174.700 -0.126 0.000 1.039 64 T CA 1.393 63.499 62.100 0.009 0.000 1.153 64 T CB -0.142 68.825 68.868 0.166 0.000 0.863 64 T HN 0.095 nan 8.240 nan 0.000 0.428 65 Q N 0.930 120.664 119.800 -0.110 0.000 2.096 65 Q HA -0.076 4.267 4.340 0.005 0.000 0.204 65 Q C 2.266 178.168 176.000 -0.163 0.000 0.982 65 Q CA 1.411 57.150 55.803 -0.106 0.000 0.850 65 Q CB -0.443 28.248 28.738 -0.077 0.000 0.901 65 Q HN 0.527 nan 8.270 nan 0.000 0.422 66 K N 0.293 120.564 120.400 -0.216 0.000 2.147 66 K HA -0.076 4.247 4.320 0.005 0.000 0.205 66 K C 1.950 178.416 176.600 -0.223 0.000 1.049 66 K CA 1.088 57.244 56.287 -0.219 0.000 0.936 66 K CB -0.020 32.319 32.500 -0.269 0.000 0.722 66 K HN 0.151 nan 8.250 nan 0.000 0.446 67 A N 1.321 123.959 122.820 -0.303 0.000 1.872 67 A HA -0.113 4.210 4.320 0.005 0.000 0.214 67 A C 1.867 179.211 177.584 -0.400 0.000 1.187 67 A CA 1.330 53.149 52.037 -0.363 0.000 0.614 67 A CB -0.357 18.170 19.000 -0.788 0.000 0.826 67 A HN 0.239 nan 8.150 nan 0.000 0.442 68 K N -0.637 119.528 120.400 -0.393 0.000 2.059 68 K HA -0.201 4.122 4.320 0.005 0.000 0.212 68 K C 2.119 178.633 176.600 -0.143 0.000 1.050 68 K CA 1.434 57.631 56.287 -0.150 0.000 0.927 68 K CB -0.633 31.839 32.500 -0.046 0.000 0.714 68 K HN 0.487 nan 8.250 nan 0.000 0.447 69 G N 1.720 110.434 108.800 -0.143 0.000 2.514 69 G HA2 -0.323 3.640 3.960 0.005 0.000 0.217 69 G HA3 -0.323 3.640 3.960 0.005 0.000 0.217 69 G C 1.326 176.144 174.900 -0.137 0.000 1.198 69 G CA 1.188 46.216 45.100 -0.119 0.000 0.780 69 G HN 0.236 nan 8.290 nan 0.000 0.565 70 N N 0.534 119.147 118.700 -0.144 0.000 2.094 70 N HA -0.122 4.621 4.740 0.005 0.000 0.191 70 N C 2.059 177.425 175.510 -0.240 0.000 1.023 70 N CA 1.399 54.394 53.050 -0.090 0.000 0.857 70 N CB -0.481 38.046 38.487 0.067 0.000 1.013 70 N HN 0.671 nan 8.380 nan 0.000 0.426 71 E N 0.447 120.262 120.200 -0.642 0.000 2.070 71 E HA -0.237 4.116 4.350 0.005 0.000 0.197 71 E C 1.436 177.896 176.600 -0.234 0.000 1.004 71 E CA 1.135 57.047 56.400 -0.813 0.000 0.805 71 E CB 0.103 29.532 29.700 -0.451 0.000 0.744 71 E HN 0.276 nan 8.360 nan 0.000 0.451 72 Q N 0.227 119.941 119.800 -0.142 0.000 2.119 72 Q HA -0.098 4.245 4.340 0.005 0.000 0.201 72 Q C 2.273 178.236 176.000 -0.063 0.000 0.972 72 Q CA 1.165 56.928 55.803 -0.067 0.000 0.847 72 Q CB -0.475 28.230 28.738 -0.055 0.000 0.903 72 Q HN 0.189 nan 8.270 nan 0.000 0.433 73 S N -0.069 115.573 115.700 -0.097 0.000 2.359 73 S HA -0.110 4.363 4.470 0.005 0.000 0.224 73 S C 1.678 176.177 174.600 -0.168 0.000 1.035 73 S CA 0.937 59.050 58.200 -0.146 0.000 1.018 73 S CB -0.195 62.883 63.200 -0.204 0.000 0.876 73 S HN 0.313 nan 8.310 nan 0.000 0.448 74 F N 1.728 121.641 119.950 -0.062 0.000 2.293 74 F HA 0.100 4.631 4.527 0.006 0.000 0.300 74 F C 2.499 178.302 175.800 0.004 0.000 1.086 74 F CA 0.981 58.987 58.000 0.010 0.000 1.375 74 F CB -0.318 38.727 39.000 0.076 0.000 1.045 74 F HN 0.149 nan 8.300 nan 0.000 0.516 75 R N 0.500 121.072 120.500 0.120 0.000 2.083 75 R HA -0.151 4.192 4.340 0.005 0.000 0.237 75 R C 2.073 178.391 176.300 0.029 0.000 1.137 75 R CA 1.786 57.931 56.100 0.074 0.000 0.951 75 R CB -0.550 29.773 30.300 0.038 0.000 0.851 75 R HN 0.187 nan 8.270 nan 0.000 0.434 76 V N 1.442 121.349 119.914 -0.011 0.000 2.407 76 V HA -0.211 3.912 4.120 0.005 0.000 0.248 76 V C 1.613 177.662 176.094 -0.074 0.000 1.055 76 V CA 1.982 64.253 62.300 -0.047 0.000 1.049 76 V CB -0.496 31.288 31.823 -0.064 0.000 0.662 76 V HN 0.321 nan 8.190 nan 0.000 0.455 77 D N 0.126 120.488 120.400 -0.062 0.000 2.144 77 D HA -0.086 4.557 4.640 0.005 0.000 0.200 77 D C 2.107 178.350 176.300 -0.094 0.000 0.978 77 D CA 1.035 54.977 54.000 -0.097 0.000 0.833 77 D CB -0.222 40.533 40.800 -0.075 0.000 0.961 77 D HN 0.335 nan 8.370 nan 0.000 0.470 78 L N 0.199 121.428 121.223 0.010 0.000 2.046 78 L HA -0.175 4.168 4.340 0.005 0.000 0.208 78 L C 2.729 179.568 176.870 -0.052 0.000 1.077 78 L CA 0.905 55.761 54.840 0.025 0.000 0.747 78 L CB -0.274 41.853 42.059 0.113 0.000 0.896 78 L HN -0.114 nan 8.230 nan 0.000 0.432 79 R N -0.955 119.511 120.500 -0.056 0.000 2.096 79 R HA -0.116 4.227 4.340 0.005 0.000 0.235 79 R C 2.381 178.587 176.300 -0.156 0.000 1.127 79 R CA 1.645 57.699 56.100 -0.077 0.000 0.968 79 R CB -1.437 28.829 30.300 -0.056 0.000 0.861 79 R HN 0.513 nan 8.270 nan 0.000 0.440 80 T N 1.348 115.760 114.554 -0.237 0.000 2.777 80 T HA 0.041 4.394 4.350 0.005 0.000 0.266 80 T C 1.865 176.209 174.700 -0.593 0.000 1.040 80 T CA 1.330 63.175 62.100 -0.426 0.000 1.141 80 T CB -0.213 68.368 68.868 -0.478 0.000 0.868 80 T HN 0.189 nan 8.240 nan 0.000 0.444 81 L N 0.462 121.397 121.223 -0.480 0.000 2.141 81 L HA -0.008 4.335 4.340 0.005 0.000 0.209 81 L C 2.379 179.182 176.870 -0.113 0.000 1.094 81 L CA 0.829 55.416 54.840 -0.422 0.000 0.763 81 L CB -0.572 41.046 42.059 -0.736 0.000 0.908 81 L HN 0.258 nan 8.230 nan 0.000 0.437 82 L N -0.445 120.705 121.223 -0.122 0.000 2.079 82 L HA -0.187 4.156 4.340 0.005 0.000 0.210 82 L C 2.645 179.514 176.870 -0.001 0.000 1.081 82 L CA 1.496 56.308 54.840 -0.046 0.000 0.752 82 L CB -1.126 40.895 42.059 -0.064 0.000 0.896 82 L HN 0.330 nan 8.230 nan 0.000 0.433 83 G N -1.228 107.528 108.800 -0.073 0.000 2.418 83 G HA2 -0.267 3.696 3.960 0.005 0.000 0.217 83 G HA3 -0.267 3.696 3.960 0.005 0.000 0.217 83 G C 1.336 176.280 174.900 0.074 0.000 1.158 83 G CA 0.413 45.493 45.100 -0.032 0.000 0.771 83 G HN 0.209 nan 8.290 nan 0.000 0.545 84 Y N -0.464 119.778 120.300 -0.096 0.000 2.242 84 Y HA 0.043 4.597 4.550 0.006 0.000 0.291 84 Y C 2.147 177.903 175.900 -0.241 0.000 1.137 84 Y CA 0.027 58.002 58.100 -0.209 0.000 1.181 84 Y CB -0.664 37.593 38.460 -0.340 0.000 0.989 84 Y HN 0.299 nan 8.280 nan 0.000 0.527 85 Y N -0.355 120.033 120.300 0.146 0.000 2.457 85 Y HA 0.109 4.663 4.550 0.007 0.000 0.263 85 Y C 1.072 177.019 175.900 0.078 0.000 1.164 85 Y CA 0.038 58.209 58.100 0.118 0.000 1.274 85 Y CB -0.178 38.373 38.460 0.153 0.000 1.097 85 Y HN 0.115 nan 8.280 nan 0.000 0.523 86 N N 1.103 119.906 118.700 0.171 0.000 2.754 86 N HA -0.239 4.504 4.740 0.005 0.000 0.248 86 N C -0.899 174.675 175.510 0.107 0.000 1.093 86 N CA 0.605 53.721 53.050 0.109 0.000 0.699 86 N CB -1.147 37.393 38.487 0.087 0.000 1.016 86 N HN 0.468 nan 8.380 nan 0.000 0.552 87 Q N 0.155 120.020 119.800 0.109 0.000 2.230 87 Q HA 0.637 4.980 4.340 0.005 0.000 0.248 87 Q C 0.795 176.835 176.000 0.067 0.000 0.915 87 Q CA 0.166 56.023 55.803 0.090 0.000 0.900 87 Q CB 0.905 29.675 28.738 0.052 0.000 1.229 87 Q HN 0.510 nan 8.270 nan 0.000 0.439 88 S N 1.129 116.879 115.700 0.082 0.000 2.576 88 S HA -0.002 4.471 4.470 0.005 0.000 0.272 88 S C 0.724 175.370 174.600 0.077 0.000 1.352 88 S CA 0.024 58.265 58.200 0.069 0.000 1.021 88 S CB 0.325 63.564 63.200 0.065 0.000 0.887 88 S HN 0.587 nan 8.310 nan 0.000 0.542 89 K N 1.004 121.438 120.400 0.057 0.000 2.283 89 K HA -0.020 4.303 4.320 0.005 0.000 0.202 89 K C 1.861 178.506 176.600 0.075 0.000 1.048 89 K CA 1.133 57.453 56.287 0.055 0.000 0.948 89 K CB -0.125 32.396 32.500 0.035 0.000 0.742 89 K HN 0.736 nan 8.250 nan 0.000 0.458 90 G N 0.268 109.112 108.800 0.074 0.000 2.939 90 G HA2 0.045 4.008 3.960 0.005 0.000 0.210 90 G HA3 0.045 4.008 3.960 0.005 0.000 0.210 90 G C 0.474 175.414 174.900 0.066 0.000 1.160 90 G CA -0.056 45.080 45.100 0.061 0.000 0.770 90 G HN 0.274 nan 8.290 nan 0.000 0.543 91 G N 0.139 109.010 108.800 0.118 0.000 2.467 91 G HA2 0.385 4.348 3.960 0.005 0.000 0.257 91 G HA3 0.385 4.348 3.960 0.005 0.000 0.257 91 G C -0.050 174.875 174.900 0.043 0.000 1.227 91 G CA 0.018 45.148 45.100 0.051 0.000 0.835 91 G HN 0.190 nan 8.290 nan 0.000 0.556 92 S N 0.919 116.534 115.700 -0.142 0.000 2.523 92 S HA 0.428 4.901 4.470 0.005 0.000 0.275 92 S C -0.231 174.164 174.600 -0.342 0.000 1.281 92 S CA -0.634 57.501 58.200 -0.109 0.000 1.050 92 S CB 0.099 63.241 63.200 -0.097 0.000 0.937 92 S HN 0.602 nan 8.310 nan 0.000 0.492 93 H N 1.831 120.893 119.070 -0.013 0.000 2.946 93 H HA 0.446 5.005 4.556 0.005 0.000 0.365 93 H C -0.876 174.442 175.328 -0.016 0.000 1.197 93 H CA -0.752 55.257 56.048 -0.065 0.000 1.131 93 H CB 2.075 31.829 29.762 -0.013 0.000 1.849 93 H HN 0.521 nan 8.280 nan 0.000 0.555 94 T N 2.524 117.099 114.554 0.035 0.000 2.881 94 T HA 0.401 4.754 4.350 0.005 0.000 0.291 94 T C 0.307 175.098 174.700 0.151 0.000 0.990 94 T CA -0.574 61.562 62.100 0.060 0.000 0.976 94 T CB 0.837 69.693 68.868 -0.020 0.000 0.970 94 T HN 0.278 nan 8.240 nan 0.000 0.438 95 I N 3.124 123.820 120.570 0.209 0.000 2.353 95 I HA 0.394 4.567 4.170 0.005 0.000 0.293 95 I C 0.231 176.383 176.117 0.058 0.000 0.992 95 I CA -0.587 60.850 61.300 0.228 0.000 1.268 95 I CB 1.349 39.545 38.000 0.327 0.000 1.387 95 I HN 0.426 nan 8.210 nan 0.000 0.478 96 Q N 4.738 124.562 119.800 0.040 0.000 2.375 96 Q HA 0.755 5.098 4.340 0.005 0.000 0.271 96 Q C -1.489 174.434 176.000 -0.129 0.000 1.074 96 Q CA -0.829 54.936 55.803 -0.063 0.000 0.808 96 Q CB 3.474 32.194 28.738 -0.030 0.000 1.327 96 Q HN 0.393 nan 8.270 nan 0.000 0.441 97 V N 2.680 122.467 119.914 -0.210 0.000 2.760 97 V HA 0.526 4.649 4.120 0.005 0.000 0.309 97 V C -0.906 175.056 176.094 -0.220 0.000 1.077 97 V CA -0.627 61.521 62.300 -0.253 0.000 0.910 97 V CB 2.146 33.759 31.823 -0.349 0.000 1.008 97 V HN 0.671 nan 8.190 nan 0.000 0.424 98 I N 3.278 123.738 120.570 -0.183 0.000 2.382 98 I HA 0.567 4.740 4.170 0.005 0.000 0.286 98 I C -0.274 175.882 176.117 0.066 0.000 1.002 98 I CA -0.087 61.051 61.300 -0.270 0.000 1.135 98 I CB 1.842 39.553 38.000 -0.482 0.000 1.288 98 I HN 0.647 nan 8.210 nan 0.000 0.448 99 S N 4.762 120.590 115.700 0.214 0.000 2.594 99 S HA 0.956 5.429 4.470 0.005 0.000 0.296 99 S C -0.497 174.436 174.600 0.554 0.000 1.124 99 S CA -0.119 58.323 58.200 0.404 0.000 1.011 99 S CB 1.710 65.139 63.200 0.382 0.000 1.016 99 S HN 1.018 nan 8.310 nan 0.000 0.485 100 G N 1.657 110.813 108.800 0.593 0.000 2.341 100 G HA2 0.367 4.330 3.960 0.005 0.000 0.293 100 G HA3 0.367 4.330 3.960 0.005 0.000 0.293 100 G C -0.791 174.411 174.900 0.503 0.000 1.298 100 G CA -0.062 45.385 45.100 0.578 0.000 0.868 100 G HN 1.747 nan 8.290 nan 0.000 0.540 101 c N -1.291 117.532 118.600 0.371 0.000 2.614 101 c HA 0.915 5.488 4.570 0.005 0.000 0.320 101 c C -0.308 173.932 174.090 0.249 0.000 1.200 101 c CA -0.975 55.478 56.329 0.207 0.000 1.700 101 c CB 1.629 44.193 42.510 0.089 0.000 2.275 101 c HN 0.972 nan 8.230 nan 0.000 0.492 102 E N 1.064 121.338 120.200 0.123 0.000 2.165 102 E HA 0.568 4.921 4.350 0.005 0.000 0.266 102 E C -0.865 175.770 176.600 0.060 0.000 0.889 102 E CA -0.406 56.077 56.400 0.138 0.000 0.756 102 E CB 1.839 31.623 29.700 0.140 0.000 1.131 102 E HN 0.881 nan 8.360 nan 0.000 0.411 103 V N 1.928 121.889 119.914 0.078 0.000 2.495 103 V HA 0.806 4.928 4.120 0.005 0.000 0.298 103 V C 0.470 176.581 176.094 0.028 0.000 1.031 103 V CA -0.323 62.005 62.300 0.045 0.000 0.871 103 V CB 1.309 33.164 31.823 0.053 0.000 0.988 103 V HN 0.655 nan 8.190 nan 0.000 0.432 104 G N 3.281 112.081 108.800 0.000 0.000 2.683 104 G HA2 0.306 4.269 3.960 0.005 0.000 0.260 104 G HA3 0.306 4.269 3.960 0.005 0.000 0.260 104 G C 0.989 175.883 174.900 -0.010 0.000 1.238 104 G CA 0.098 45.186 45.100 -0.021 0.000 0.934 104 G HN 1.631 nan 8.290 nan 0.000 0.534 105 S N -0.882 114.802 115.700 -0.027 0.000 2.522 105 S HA -0.086 4.387 4.470 0.005 0.000 0.227 105 S C 1.461 176.063 174.600 0.003 0.000 0.986 105 S CA 1.260 59.457 58.200 -0.006 0.000 0.929 105 S CB -0.006 63.180 63.200 -0.024 0.000 0.769 105 S HN 0.696 nan 8.310 nan 0.000 0.529 106 D N 0.908 121.304 120.400 -0.006 0.000 2.323 106 D HA 0.178 4.821 4.640 0.005 0.000 0.209 106 D C 1.515 177.811 176.300 -0.007 0.000 0.973 106 D CA 0.870 54.866 54.000 -0.008 0.000 0.874 106 D CB -0.801 39.991 40.800 -0.013 0.000 0.930 106 D HN 0.593 nan 8.370 nan 0.000 0.521 107 G N 0.234 109.033 108.800 -0.001 0.000 2.179 107 G HA2 -0.257 3.706 3.960 0.005 0.000 0.220 107 G HA3 -0.257 3.706 3.960 0.005 0.000 0.220 107 G C 0.243 175.138 174.900 -0.008 0.000 0.990 107 G CA -0.159 44.940 45.100 -0.001 0.000 0.646 107 G HN 0.411 nan 8.290 nan 0.000 0.517 108 R N -0.609 119.885 120.500 -0.011 0.000 2.560 108 R HA 0.578 4.921 4.340 0.005 0.000 0.270 108 R C 0.036 176.328 176.300 -0.015 0.000 1.074 108 R CA -0.764 55.327 56.100 -0.016 0.000 1.140 108 R CB 0.918 31.207 30.300 -0.019 0.000 1.073 108 R HN 0.183 nan 8.270 nan 0.000 0.527 109 L N 2.606 123.816 121.223 -0.022 0.000 2.313 109 L HA 0.094 4.437 4.340 0.005 0.000 0.282 109 L C 0.545 177.392 176.870 -0.038 0.000 1.092 109 L CA 0.542 55.366 54.840 -0.028 0.000 0.831 109 L CB 0.709 42.747 42.059 -0.036 0.000 1.159 109 L HN 0.638 nan 8.230 nan 0.000 0.442 110 L N 4.545 125.744 121.223 -0.041 0.000 2.102 110 L HA 0.191 4.534 4.340 0.005 0.000 0.202 110 L C 0.660 177.480 176.870 -0.084 0.000 1.076 110 L CA 0.607 55.418 54.840 -0.049 0.000 0.761 110 L CB -0.165 41.874 42.059 -0.033 0.000 0.921 110 L HN 0.734 nan 8.230 nan 0.000 0.444 111 R N -1.380 119.037 120.500 -0.139 0.000 2.692 111 R HA 0.636 4.979 4.340 0.005 0.000 0.269 111 R C -0.917 175.170 176.300 -0.355 0.000 1.030 111 R CA -0.715 55.243 56.100 -0.236 0.000 0.882 111 R CB 0.982 31.115 30.300 -0.278 0.000 1.250 111 R HN -0.108 nan 8.270 nan 0.000 0.465 112 G N 0.879 109.476 108.800 -0.339 0.000 2.448 112 G HA2 0.620 4.583 3.960 0.005 0.000 0.324 112 G HA3 0.620 4.583 3.960 0.005 0.000 0.324 112 G C -1.627 173.100 174.900 -0.289 0.000 1.203 112 G CA -0.780 44.166 45.100 -0.256 0.000 0.954 112 G HN 0.405 nan 8.290 nan 0.000 0.480 113 Y N -0.150 120.246 120.300 0.161 0.000 2.341 113 Y HA 0.608 5.161 4.550 0.005 0.000 0.338 113 Y C 0.190 176.238 175.900 0.247 0.000 0.965 113 Y CA -0.979 57.230 58.100 0.180 0.000 1.108 113 Y CB 2.658 41.213 38.460 0.159 0.000 1.180 113 Y HN 0.471 nan 8.280 nan 0.000 0.458 114 Q N 2.907 122.962 119.800 0.425 0.000 2.444 114 Q HA 0.404 4.747 4.340 0.005 0.000 0.251 114 Q C -1.797 174.508 176.000 0.509 0.000 0.939 114 Q CA -0.465 55.627 55.803 0.481 0.000 0.740 114 Q CB 1.195 30.266 28.738 0.554 0.000 1.308 114 Q HN 0.744 nan 8.270 nan 0.000 0.461 115 Q N 2.376 122.418 119.800 0.403 0.000 2.325 115 Q HA 0.449 4.792 4.340 0.005 0.000 0.270 115 Q C -1.443 174.766 176.000 0.349 0.000 1.020 115 Q CA -0.611 55.410 55.803 0.364 0.000 0.785 115 Q CB 1.876 30.741 28.738 0.212 0.000 1.259 115 Q HN 0.529 nan 8.270 nan 0.000 0.452 116 Y N 0.759 121.237 120.300 0.297 0.000 2.387 116 Y HA 0.722 5.277 4.550 0.007 0.000 0.336 116 Y C -0.127 175.952 175.900 0.298 0.000 1.067 116 Y CA -0.650 57.641 58.100 0.318 0.000 1.114 116 Y CB 1.922 40.634 38.460 0.420 0.000 1.208 116 Y HN 0.649 nan 8.280 nan 0.000 0.458 117 A N 2.866 125.894 122.820 0.347 0.000 2.414 117 A HA 0.631 4.954 4.320 0.005 0.000 0.306 117 A C -2.369 175.404 177.584 0.315 0.000 1.054 117 A CA -0.637 51.585 52.037 0.308 0.000 0.724 117 A CB 0.993 20.096 19.000 0.173 0.000 1.267 117 A HN 0.588 nan 8.150 nan 0.000 0.418 118 Y N 1.499 121.876 120.300 0.128 0.000 2.328 118 Y HA 0.422 4.976 4.550 0.006 0.000 0.336 118 Y C -0.142 175.769 175.900 0.017 0.000 0.960 118 Y CA -0.952 57.162 58.100 0.025 0.000 1.134 118 Y CB 0.990 39.418 38.460 -0.054 0.000 1.166 118 Y HN 0.892 nan 8.280 nan 0.000 0.464 119 D N 4.467 124.644 120.400 -0.371 0.000 2.689 119 D HA -0.180 4.463 4.640 0.005 0.000 0.237 119 D C 1.141 177.359 176.300 -0.136 0.000 1.148 119 D CA 1.863 55.662 54.000 -0.336 0.000 0.656 119 D CB -1.106 39.382 40.800 -0.520 0.000 1.050 119 D HN 1.191 nan 8.370 nan 0.000 0.426 120 G N -1.573 107.199 108.800 -0.046 0.000 2.153 120 G HA2 -0.343 3.620 3.960 0.005 0.000 0.252 120 G HA3 -0.343 3.620 3.960 0.005 0.000 0.252 120 G C 0.425 175.342 174.900 0.029 0.000 0.994 120 G CA 0.423 45.520 45.100 -0.004 0.000 0.698 120 G HN 0.637 nan 8.290 nan 0.000 0.521 121 C N 0.748 120.086 119.300 0.062 0.000 2.563 121 C HA 0.538 5.001 4.460 0.005 0.000 0.314 121 C C 0.192 175.295 174.990 0.189 0.000 1.199 121 C CA -1.283 57.800 59.018 0.108 0.000 1.564 121 C CB 1.438 29.238 27.740 0.099 0.000 2.173 121 C HN 0.481 nan 8.230 nan 0.000 0.485 122 D N 1.261 121.768 120.400 0.179 0.000 2.493 122 D HA 0.006 4.649 4.640 0.005 0.000 0.240 122 D C -0.056 176.428 176.300 0.307 0.000 1.142 122 D CA 0.698 54.831 54.000 0.221 0.000 0.872 122 D CB 0.746 41.644 40.800 0.164 0.000 1.173 122 D HN 0.711 nan 8.370 nan 0.000 0.467 123 Y N 3.082 123.507 120.300 0.208 0.000 2.583 123 Y HA 0.356 4.909 4.550 0.006 0.000 0.270 123 Y C 0.245 176.211 175.900 0.110 0.000 1.113 123 Y CA 0.178 58.394 58.100 0.194 0.000 1.307 123 Y CB 0.626 39.237 38.460 0.253 0.000 1.369 123 Y HN 0.425 nan 8.280 nan 0.000 0.506 124 I N 0.291 120.945 120.570 0.140 0.000 2.918 124 I HA 0.662 4.835 4.170 0.005 0.000 0.301 124 I C -1.817 174.473 176.117 0.290 0.000 1.312 124 I CA -0.954 60.348 61.300 0.003 0.000 1.007 124 I CB 2.129 39.914 38.000 -0.359 0.000 1.281 124 I HN 0.160 nan 8.210 nan 0.000 0.440 125 A N 5.052 128.086 122.820 0.357 0.000 2.594 125 A HA 0.675 4.998 4.320 0.005 0.000 0.295 125 A C -2.001 175.920 177.584 0.562 0.000 1.071 125 A CA -0.536 51.787 52.037 0.478 0.000 0.685 125 A CB 1.572 20.771 19.000 0.332 0.000 1.285 125 A HN 0.651 nan 8.150 nan 0.000 0.405 126 L N 1.763 123.283 121.223 0.495 0.000 2.367 126 L HA 0.332 4.675 4.340 0.005 0.000 0.275 126 L C 0.121 177.009 176.870 0.029 0.000 1.129 126 L CA -0.140 54.748 54.840 0.079 0.000 0.839 126 L CB 0.216 42.234 42.059 -0.069 0.000 1.133 126 L HN 0.712 nan 8.230 nan 0.000 0.453 127 N N 3.210 121.866 118.700 -0.074 0.000 2.354 127 N HA 0.082 4.825 4.740 0.005 0.000 0.246 127 N C 1.086 176.560 175.510 -0.060 0.000 1.285 127 N CA 0.560 53.585 53.050 -0.041 0.000 0.925 127 N CB 0.402 38.855 38.487 -0.058 0.000 1.174 127 N HN 0.719 nan 8.380 nan 0.000 0.478 128 E N 0.314 120.490 120.200 -0.040 0.000 2.153 128 E HA -0.214 4.139 4.350 0.005 0.000 0.194 128 E C 1.019 177.578 176.600 -0.068 0.000 0.988 128 E CA 1.819 58.188 56.400 -0.052 0.000 0.811 128 E CB -0.998 28.680 29.700 -0.036 0.000 0.746 128 E HN 0.795 nan 8.360 nan 0.000 0.466 129 D N -0.076 120.281 120.400 -0.072 0.000 2.378 129 D HA -0.054 4.589 4.640 0.005 0.000 0.222 129 D C 1.069 177.308 176.300 -0.102 0.000 0.980 129 D CA 0.679 54.633 54.000 -0.078 0.000 0.907 129 D CB -0.600 40.156 40.800 -0.074 0.000 0.899 129 D HN 0.517 nan 8.370 nan 0.000 0.527 130 L N -2.423 118.723 121.223 -0.128 0.000 4.179 130 L HA -0.320 4.023 4.340 0.005 0.000 0.418 130 L C 1.241 177.990 176.870 -0.201 0.000 1.168 130 L CA 0.934 55.683 54.840 -0.151 0.000 0.972 130 L CB -2.164 39.838 42.059 -0.095 0.000 2.005 130 L HN 0.219 nan 8.230 nan 0.000 0.935 131 K N -1.204 119.054 120.400 -0.237 0.000 2.544 131 K HA 0.194 4.517 4.320 0.005 0.000 0.213 131 K C 0.700 177.104 176.600 -0.327 0.000 1.392 131 K CA 1.071 57.220 56.287 -0.230 0.000 0.980 131 K CB 1.038 33.461 32.500 -0.128 0.000 1.177 131 K HN 0.614 nan 8.250 nan 0.000 0.570 132 T N -2.539 111.790 114.554 -0.375 0.000 2.888 132 T HA 0.722 5.075 4.350 0.005 0.000 0.288 132 T C -0.750 173.660 174.700 -0.482 0.000 1.063 132 T CA -0.860 61.018 62.100 -0.370 0.000 1.010 132 T CB 1.340 70.131 68.868 -0.128 0.000 1.214 132 T HN 0.319 nan 8.240 nan 0.000 0.533 133 W N -0.092 121.230 121.300 0.037 0.000 2.689 133 W HA 0.590 5.250 4.660 0.001 0.000 0.340 133 W C -0.390 176.129 176.519 -0.001 0.000 1.060 133 W CA -0.772 56.598 57.345 0.041 0.000 1.218 133 W CB 2.096 31.580 29.460 0.040 0.000 1.410 133 W HN 0.554 nan 8.180 nan 0.000 0.528 134 T N 2.534 117.249 114.554 0.269 0.000 2.772 134 T HA 0.629 4.982 4.350 0.005 0.000 0.288 134 T C -0.386 174.363 174.700 0.082 0.000 0.994 134 T CA -0.411 61.770 62.100 0.135 0.000 0.951 134 T CB 0.713 69.645 68.868 0.107 0.000 0.933 134 T HN 0.473 nan 8.240 nan 0.000 0.447 135 A N 2.138 124.951 122.820 -0.011 0.000 2.304 135 A HA 0.756 5.079 4.320 0.005 0.000 0.323 135 A C 1.113 178.646 177.584 -0.084 0.000 1.195 135 A CA -0.706 51.252 52.037 -0.132 0.000 0.826 135 A CB 0.750 19.612 19.000 -0.230 0.000 1.184 135 A HN 0.928 nan 8.150 nan 0.000 0.496 136 A N 1.969 124.744 122.820 -0.076 0.000 2.238 136 A HA 0.435 4.758 4.320 0.005 0.000 0.208 136 A C 0.358 177.952 177.584 0.016 0.000 1.177 136 A CA 1.221 53.264 52.037 0.009 0.000 0.804 136 A CB -0.388 18.659 19.000 0.079 0.000 0.823 136 A HN 1.000 nan 8.150 nan 0.000 0.482 137 D N -4.323 116.053 120.400 -0.039 0.000 2.764 137 D HA 0.108 4.751 4.640 0.005 0.000 0.293 137 D C 0.575 176.817 176.300 -0.097 0.000 1.287 137 D CA -0.632 53.359 54.000 -0.016 0.000 0.768 137 D CB -0.369 40.487 40.800 0.093 0.000 1.288 137 D HN -0.150 nan 8.370 nan 0.000 0.426 138 M N 0.147 119.696 119.600 -0.085 0.000 2.106 138 M HA -0.125 4.358 4.480 0.005 0.000 0.259 138 M C 2.042 178.186 176.300 -0.260 0.000 1.068 138 M CA 2.409 57.623 55.300 -0.143 0.000 1.100 138 M CB -1.256 31.277 32.600 -0.110 0.000 1.351 138 M HN 0.651 nan 8.290 nan 0.000 0.404 139 A N 0.637 123.272 122.820 -0.309 0.000 1.858 139 A HA 0.012 4.335 4.320 0.005 0.000 0.216 139 A C 2.470 179.786 177.584 -0.447 0.000 1.190 139 A CA 2.177 53.926 52.037 -0.479 0.000 0.617 139 A CB -1.012 17.547 19.000 -0.734 0.000 0.827 139 A HN 0.513 nan 8.150 nan 0.000 0.443 140 A N -0.466 122.082 122.820 -0.453 0.000 2.024 140 A HA -0.029 4.294 4.320 0.005 0.000 0.220 140 A C 2.093 179.325 177.584 -0.587 0.000 1.164 140 A CA 1.384 52.891 52.037 -0.884 0.000 0.643 140 A CB -0.620 17.701 19.000 -1.131 0.000 0.806 140 A HN 0.496 nan 8.150 nan 0.000 0.451 141 L N -0.354 120.632 121.223 -0.395 0.000 2.127 141 L HA -0.203 4.140 4.340 0.005 0.000 0.211 141 L C 2.324 179.065 176.870 -0.215 0.000 1.089 141 L CA 1.179 55.858 54.840 -0.267 0.000 0.757 141 L CB -0.498 41.462 42.059 -0.164 0.000 0.899 141 L HN 0.448 nan 8.230 nan 0.000 0.434 142 I N -1.139 119.214 120.570 -0.360 0.000 2.315 142 I HA -0.218 3.955 4.170 0.005 0.000 0.248 142 I C 2.373 178.282 176.117 -0.347 0.000 1.117 142 I CA 1.292 62.357 61.300 -0.392 0.000 1.404 142 I CB -0.782 36.728 38.000 -0.815 0.000 1.071 142 I HN 0.200 nan 8.210 nan 0.000 0.419 143 T N 0.756 115.037 114.554 -0.455 0.000 2.857 143 T HA -0.148 4.205 4.350 0.005 0.000 0.266 143 T C 1.933 176.157 174.700 -0.793 0.000 1.048 143 T CA 1.137 62.853 62.100 -0.639 0.000 1.139 143 T CB -0.080 68.343 68.868 -0.742 0.000 0.874 143 T HN 0.280 nan 8.240 nan 0.000 0.455 144 K N 0.233 120.275 120.400 -0.598 0.000 1.978 144 K HA -0.201 4.122 4.320 0.005 0.000 0.214 144 K C 2.081 178.546 176.600 -0.225 0.000 1.049 144 K CA 1.786 57.806 56.287 -0.445 0.000 0.939 144 K CB -0.245 32.079 32.500 -0.293 0.000 0.721 144 K HN 0.437 nan 8.250 nan 0.000 0.441 145 H N 0.183 119.141 119.070 -0.186 0.000 2.267 145 H HA -0.172 4.384 4.556 0.001 0.000 0.291 145 H C 2.157 177.456 175.328 -0.048 0.000 1.094 145 H CA 2.477 58.468 56.048 -0.096 0.000 1.227 145 H CB 0.060 29.751 29.762 -0.120 0.000 1.351 145 H HN 0.173 nan 8.280 nan 0.000 0.483 146 K N -0.487 119.947 120.400 0.056 0.000 2.063 146 K HA -0.205 4.118 4.320 0.005 0.000 0.208 146 K C 1.760 178.498 176.600 0.230 0.000 1.048 146 K CA 1.468 57.809 56.287 0.091 0.000 0.928 146 K CB -0.089 32.441 32.500 0.051 0.000 0.713 146 K HN 0.384 nan 8.250 nan 0.000 0.442 147 W N 1.618 122.847 121.300 -0.118 0.000 2.584 147 W HA -0.027 4.634 4.660 0.002 0.000 0.264 147 W C 1.774 178.343 176.519 0.084 0.000 1.264 147 W CA 0.295 57.579 57.345 -0.102 0.000 1.306 147 W CB -0.345 28.855 29.460 -0.433 0.000 1.110 147 W HN 0.128 nan 8.180 nan 0.000 0.606 148 E N 0.137 120.504 120.200 0.279 0.000 2.072 148 E HA -0.229 4.124 4.350 0.005 0.000 0.191 148 E C 1.833 178.535 176.600 0.171 0.000 0.985 148 E CA 1.501 58.042 56.400 0.236 0.000 0.801 148 E CB -0.648 29.137 29.700 0.141 0.000 0.750 148 E HN 0.462 nan 8.360 nan 0.000 0.452 149 Q N 0.409 120.298 119.800 0.148 0.000 2.444 149 Q HA 0.105 4.448 4.340 0.005 0.000 0.206 149 Q C 1.133 177.192 176.000 0.097 0.000 0.948 149 Q CA 0.833 56.701 55.803 0.110 0.000 0.946 149 Q CB 0.323 29.119 28.738 0.096 0.000 1.027 149 Q HN 0.106 nan 8.270 nan 0.000 0.513 150 A N -0.006 122.885 122.820 0.118 0.000 2.538 150 A HA 0.497 4.820 4.320 0.005 0.000 0.269 150 A C 1.105 178.731 177.584 0.072 0.000 1.231 150 A CA 0.051 52.136 52.037 0.080 0.000 0.948 150 A CB -0.106 18.936 19.000 0.068 0.000 1.110 150 A HN 0.512 nan 8.150 nan 0.000 0.529 151 G N 0.937 109.801 108.800 0.106 0.000 2.395 151 G HA2 -0.315 3.648 3.960 0.005 0.000 0.292 151 G HA3 -0.315 3.648 3.960 0.005 0.000 0.292 151 G C 0.595 175.553 174.900 0.097 0.000 0.953 151 G CA 0.979 46.144 45.100 0.108 0.000 1.207 151 G HN 0.667 nan 8.290 nan 0.000 0.503 152 E N 0.262 120.544 120.200 0.137 0.000 2.107 152 E HA 0.167 4.520 4.350 0.005 0.000 0.191 152 E C 2.657 179.357 176.600 0.166 0.000 0.982 152 E CA 1.863 58.281 56.400 0.030 0.000 0.809 152 E CB -0.453 29.081 29.700 -0.277 0.000 0.756 152 E HN 0.854 nan 8.360 nan 0.000 0.459 153 A N 0.676 123.687 122.820 0.319 0.000 1.908 153 A HA -0.240 4.083 4.320 0.005 0.000 0.218 153 A C 2.375 179.966 177.584 0.011 0.000 1.181 153 A CA 2.754 54.835 52.037 0.074 0.000 0.627 153 A CB -1.411 17.488 19.000 -0.168 0.000 0.818 153 A HN 0.479 nan 8.150 nan 0.000 0.445 154 E N -0.161 120.058 120.200 0.032 0.000 2.051 154 E HA -0.229 4.124 4.350 0.005 0.000 0.192 154 E C 2.178 178.799 176.600 0.035 0.000 0.991 154 E CA 1.591 58.003 56.400 0.020 0.000 0.799 154 E CB -0.689 29.025 29.700 0.022 0.000 0.748 154 E HN 0.711 nan 8.360 nan 0.000 0.449 155 R N -0.712 119.810 120.500 0.037 0.000 2.105 155 R HA -0.095 4.248 4.340 0.005 0.000 0.239 155 R C 2.434 178.780 176.300 0.076 0.000 1.135 155 R CA 1.648 57.770 56.100 0.038 0.000 0.967 155 R CB -0.402 29.898 30.300 -0.001 0.000 0.861 155 R HN 0.413 nan 8.270 nan 0.000 0.442 156 L N 1.211 122.483 121.223 0.082 0.000 2.027 156 L HA -0.126 4.217 4.340 0.005 0.000 0.206 156 L C 2.394 179.367 176.870 0.172 0.000 1.074 156 L CA 1.724 56.657 54.840 0.155 0.000 0.745 156 L CB -0.682 41.475 42.059 0.163 0.000 0.898 156 L HN 0.115 nan 8.230 nan 0.000 0.433 157 R N -0.728 119.820 120.500 0.081 0.000 2.096 157 R HA -0.235 4.108 4.340 0.005 0.000 0.240 157 R C 2.129 178.466 176.300 0.061 0.000 1.139 157 R CA 1.679 57.805 56.100 0.043 0.000 0.952 157 R CB -0.456 29.843 30.300 -0.001 0.000 0.854 157 R HN 0.539 nan 8.270 nan 0.000 0.436 158 A N -0.018 122.849 122.820 0.078 0.000 1.908 158 A HA -0.241 4.082 4.320 0.005 0.000 0.218 158 A C 1.989 179.645 177.584 0.119 0.000 1.181 158 A CA 1.553 53.638 52.037 0.080 0.000 0.627 158 A CB -0.872 18.175 19.000 0.078 0.000 0.818 158 A HN 0.618 nan 8.150 nan 0.000 0.445 159 Y N 0.650 120.987 120.300 0.062 0.000 2.114 159 Y HA -0.166 4.387 4.550 0.004 0.000 0.284 159 Y C 1.926 177.895 175.900 0.115 0.000 1.143 159 Y CA 1.828 59.984 58.100 0.094 0.000 1.135 159 Y CB -0.517 38.001 38.460 0.097 0.000 0.980 159 Y HN 0.207 nan 8.280 nan 0.000 0.499 160 L N 0.174 121.366 121.223 -0.052 0.000 1.989 160 L HA -0.251 4.092 4.340 0.005 0.000 0.211 160 L C 2.415 179.212 176.870 -0.121 0.000 1.071 160 L CA 2.164 56.923 54.840 -0.134 0.000 0.749 160 L CB -0.645 41.430 42.059 0.027 0.000 0.890 160 L HN 0.250 nan 8.230 nan 0.000 0.431 161 E N -0.658 119.511 120.200 -0.052 0.000 2.285 161 E HA -0.065 4.288 4.350 0.005 0.000 0.194 161 E C 1.757 178.333 176.600 -0.041 0.000 0.997 161 E CA 0.661 57.038 56.400 -0.038 0.000 0.845 161 E CB 0.084 29.772 29.700 -0.019 0.000 0.782 161 E HN 0.555 nan 8.360 nan 0.000 0.491 162 G N -0.204 108.572 108.800 -0.039 0.000 2.495 162 G HA2 -0.079 3.884 3.960 0.005 0.000 0.219 162 G HA3 -0.079 3.884 3.960 0.005 0.000 0.219 162 G C 1.367 176.258 174.900 -0.015 0.000 1.875 162 G CA 0.444 45.534 45.100 -0.017 0.000 0.757 162 G HN 0.061 nan 8.290 nan 0.000 0.682 163 T N 0.635 115.219 114.554 0.051 0.000 2.624 163 T HA -0.284 4.069 4.350 0.005 0.000 0.268 163 T C 2.298 177.076 174.700 0.130 0.000 1.041 163 T CA 1.705 63.921 62.100 0.194 0.000 1.159 163 T CB -0.780 68.314 68.868 0.377 0.000 0.863 163 T HN 0.367 nan 8.240 nan 0.000 0.434 164 c N 0.997 119.438 118.600 -0.264 0.000 2.413 164 c HA -0.086 4.487 4.570 0.005 0.000 0.278 164 c C 2.810 176.914 174.090 0.024 0.000 1.224 164 c CA 0.885 57.097 56.329 -0.195 0.000 1.732 164 c CB -1.276 40.950 42.510 -0.472 0.000 2.050 164 c HN 0.415 nan 8.230 nan 0.000 0.463 165 V N 0.506 120.399 119.914 -0.036 0.000 2.287 165 V HA -0.243 3.880 4.120 0.005 0.000 0.248 165 V C 2.395 178.469 176.094 -0.033 0.000 1.053 165 V CA 2.609 64.900 62.300 -0.014 0.000 1.027 165 V CB -0.878 30.925 31.823 -0.033 0.000 0.646 165 V HN 0.602 nan 8.190 nan 0.000 0.447 166 E N -1.222 118.935 120.200 -0.073 0.000 2.058 166 E HA -0.256 4.097 4.350 0.005 0.000 0.194 166 E C 1.991 178.413 176.600 -0.297 0.000 0.997 166 E CA 2.096 58.377 56.400 -0.198 0.000 0.801 166 E CB -0.237 29.306 29.700 -0.263 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.450 167 W N 0.281 121.484 121.300 -0.163 0.000 2.381 167 W HA -0.114 4.549 4.660 0.004 0.000 0.301 167 W C 2.122 178.345 176.519 -0.493 0.000 1.205 167 W CA 0.243 57.356 57.345 -0.387 0.000 1.285 167 W CB -0.446 28.835 29.460 -0.298 0.000 1.133 167 W HN 0.162 nan 8.180 nan 0.000 0.521 168 L N 1.228 122.480 121.223 0.047 0.000 2.081 168 L HA -0.199 4.144 4.340 0.005 0.000 0.212 168 L C 2.422 179.276 176.870 -0.027 0.000 1.080 168 L CA 1.952 56.848 54.840 0.093 0.000 0.754 168 L CB -0.821 41.314 42.059 0.126 0.000 0.893 168 L HN -0.000 nan 8.230 nan 0.000 0.433 169 R N -0.559 119.888 120.500 -0.090 0.000 2.062 169 R HA -0.191 4.152 4.340 0.005 0.000 0.229 169 R C 2.563 178.771 176.300 -0.153 0.000 1.128 169 R CA 1.494 57.522 56.100 -0.119 0.000 0.960 169 R CB -0.246 29.979 30.300 -0.125 0.000 0.855 169 R HN 0.456 nan 8.270 nan 0.000 0.432 170 R N -0.476 119.885 120.500 -0.232 0.000 2.083 170 R HA -0.196 4.147 4.340 0.005 0.000 0.237 170 R C 1.914 178.187 176.300 -0.044 0.000 1.137 170 R CA 1.967 57.943 56.100 -0.207 0.000 0.951 170 R CB -0.584 29.498 30.300 -0.362 0.000 0.851 170 R HN 0.237 nan 8.270 nan 0.000 0.434 171 Y N 0.831 121.188 120.300 0.095 0.000 2.181 171 Y HA -0.139 4.414 4.550 0.005 0.000 0.288 171 Y C 2.161 177.927 175.900 -0.223 0.000 1.146 171 Y CA 0.938 59.075 58.100 0.063 0.000 1.164 171 Y CB -0.652 37.842 38.460 0.057 0.000 0.982 171 Y HN 0.060 nan 8.280 nan 0.000 0.515 172 L N -0.414 120.743 121.223 -0.111 0.000 2.131 172 L HA -0.213 4.130 4.340 0.005 0.000 0.210 172 L C 2.340 179.045 176.870 -0.276 0.000 1.092 172 L CA 1.366 56.035 54.840 -0.286 0.000 0.759 172 L CB -0.316 41.568 42.059 -0.292 0.000 0.903 172 L HN 0.062 nan 8.230 nan 0.000 0.435 173 K N -0.351 119.946 120.400 -0.171 0.000 2.288 173 K HA -0.072 4.251 4.320 0.005 0.000 0.201 173 K C 1.762 178.286 176.600 -0.126 0.000 1.048 173 K CA 0.726 56.933 56.287 -0.132 0.000 0.956 173 K CB 0.135 32.582 32.500 -0.088 0.000 0.746 173 K HN 0.192 nan 8.250 nan 0.000 0.461 174 N N -1.051 117.574 118.700 -0.125 0.000 2.336 174 N HA 0.011 4.754 4.740 0.005 0.000 0.177 174 N C 1.109 176.440 175.510 -0.299 0.000 1.018 174 N CA 1.307 54.329 53.050 -0.047 0.000 0.878 174 N CB 0.402 39.031 38.487 0.236 0.000 0.997 174 N HN 0.238 nan 8.380 nan 0.000 0.433 175 G N -0.308 107.940 108.800 -0.919 0.000 3.735 175 G HA2 0.006 3.969 3.960 0.005 0.000 0.283 175 G HA3 0.006 3.969 3.960 0.005 0.000 0.283 175 G C 0.943 175.297 174.900 -0.910 0.000 1.007 175 G CA -0.377 43.733 45.100 -1.651 0.000 0.821 175 G HN 0.187 nan 8.290 nan 0.000 0.505 176 N N 1.327 119.715 118.700 -0.522 0.000 2.058 176 N HA -0.167 4.576 4.740 0.005 0.000 0.191 176 N C 2.540 177.937 175.510 -0.188 0.000 1.037 176 N CA 1.429 54.289 53.050 -0.317 0.000 0.848 176 N CB 0.015 38.366 38.487 -0.227 0.000 1.021 176 N HN 0.223 nan 8.380 nan 0.000 0.422 177 A N 0.362 123.095 122.820 -0.144 0.000 1.927 177 A HA -0.178 4.145 4.320 0.005 0.000 0.220 177 A C 2.369 179.929 177.584 -0.039 0.000 1.185 177 A CA 2.345 54.343 52.037 -0.065 0.000 0.639 177 A CB -1.205 17.770 19.000 -0.042 0.000 0.820 177 A HN 0.473 nan 8.150 nan 0.000 0.451 178 T N 0.255 114.764 114.554 -0.074 0.000 2.668 178 T HA -0.068 4.285 4.350 0.005 0.000 0.262 178 T C 1.838 176.563 174.700 0.043 0.000 1.045 178 T CA 1.525 63.635 62.100 0.016 0.000 1.152 178 T CB -0.440 68.503 68.868 0.125 0.000 0.864 178 T HN 0.355 nan 8.240 nan 0.000 0.419 179 L N 0.474 121.689 121.223 -0.013 0.000 2.079 179 L HA -0.078 4.265 4.340 0.005 0.000 0.210 179 L C 2.280 179.233 176.870 0.140 0.000 1.081 179 L CA 0.683 55.575 54.840 0.086 0.000 0.752 179 L CB -0.542 41.516 42.059 -0.003 0.000 0.896 179 L HN 0.177 nan 8.230 nan 0.000 0.433 180 L N 0.094 121.362 121.223 0.075 0.000 2.362 180 L HA -0.080 4.263 4.340 0.005 0.000 0.219 180 L C 1.626 178.580 176.870 0.140 0.000 1.134 180 L CA 0.854 55.753 54.840 0.098 0.000 0.807 180 L CB -0.849 41.241 42.059 0.051 0.000 0.927 180 L HN 0.275 nan 8.230 nan 0.000 0.447 181 R N -0.753 119.837 120.500 0.151 0.000 2.697 181 R HA 0.060 4.403 4.340 0.005 0.000 0.265 181 R C -0.532 175.933 176.300 0.276 0.000 1.009 181 R CA 0.649 56.846 56.100 0.162 0.000 1.099 181 R CB 0.065 30.424 30.300 0.098 0.000 0.965 181 R HN 0.048 nan 8.270 nan 0.000 0.428 182 T N 2.563 117.263 114.554 0.243 0.000 3.143 182 T HA 0.169 4.522 4.350 0.005 0.000 0.312 182 T C -1.741 173.119 174.700 0.267 0.000 0.986 182 T CA -0.762 61.516 62.100 0.296 0.000 1.024 182 T CB 1.104 70.099 68.868 0.211 0.000 1.030 182 T HN 0.615 nan 8.240 nan 0.000 0.448 183 D N 2.773 123.379 120.400 0.343 0.000 2.392 183 D HA 0.333 4.976 4.640 0.005 0.000 0.228 183 D C 0.077 176.506 176.300 0.215 0.000 1.074 183 D CA -0.169 53.985 54.000 0.257 0.000 0.838 183 D CB 1.584 42.539 40.800 0.259 0.000 1.067 183 D HN 0.352 nan 8.370 nan 0.000 0.511 184 S N 3.264 119.055 115.700 0.151 0.000 2.568 184 S HA 0.176 4.649 4.470 0.005 0.000 0.282 184 S C -1.981 172.631 174.600 0.019 0.000 1.338 184 S CA -0.785 57.463 58.200 0.081 0.000 1.045 184 S CB 0.577 63.827 63.200 0.083 0.000 0.873 184 S HN 0.390 nan 8.310 nan 0.000 0.516 185 P HA 0.269 nan 4.420 nan 0.000 0.277 185 P C -1.041 176.291 177.300 0.053 0.000 1.240 185 P CA -0.520 62.581 63.100 0.001 0.000 0.798 185 P CB 0.578 32.142 31.700 -0.226 0.000 0.979 186 K N 0.904 121.379 120.400 0.126 0.000 2.244 186 K HA 0.683 5.006 4.320 0.005 0.000 0.260 186 K C -0.574 176.135 176.600 0.183 0.000 0.951 186 K CA -0.702 55.659 56.287 0.123 0.000 0.826 186 K CB 2.545 35.117 32.500 0.119 0.000 1.108 186 K HN 0.529 nan 8.250 nan 0.000 0.433 187 A N 3.600 126.514 122.820 0.155 0.000 2.342 187 A HA 0.594 4.917 4.320 0.005 0.000 0.323 187 A C -0.853 176.887 177.584 0.259 0.000 1.125 187 A CA -0.716 51.433 52.037 0.186 0.000 0.785 187 A CB 0.781 19.819 19.000 0.063 0.000 1.221 187 A HN 0.898 nan 8.150 nan 0.000 0.463 188 H N -0.187 119.003 119.070 0.199 0.000 2.928 188 H HA 0.746 5.305 4.556 0.005 0.000 0.371 188 H C -1.896 173.634 175.328 0.338 0.000 1.186 188 H CA -1.190 54.977 56.048 0.197 0.000 1.134 188 H CB 1.014 30.850 29.762 0.124 0.000 1.824 188 H HN 0.342 nan 8.280 nan 0.000 0.554 189 V N 2.354 122.464 119.914 0.326 0.000 2.435 189 V HA 0.361 4.484 4.120 0.005 0.000 0.290 189 V C 0.523 176.939 176.094 0.537 0.000 1.030 189 V CA -0.338 62.217 62.300 0.425 0.000 0.881 189 V CB 1.400 33.543 31.823 0.533 0.000 0.983 189 V HN 1.052 nan 8.190 nan 0.000 0.445 190 T N 0.789 115.598 114.554 0.425 0.000 2.950 190 T HA 0.559 4.912 4.350 0.005 0.000 0.288 190 T C -0.724 173.836 174.700 -0.234 0.000 1.035 190 T CA -0.661 61.575 62.100 0.226 0.000 1.028 190 T CB 1.953 70.979 68.868 0.264 0.000 1.109 190 T HN 0.698 nan 8.240 nan 0.000 0.514 191 H N 0.736 119.285 119.070 -0.869 0.000 2.589 191 H HA 0.407 4.966 4.556 0.005 0.000 0.351 191 H C -1.209 173.489 175.328 -1.050 0.000 1.074 191 H CA -0.499 54.894 56.048 -1.091 0.000 1.203 191 H CB 1.323 30.019 29.762 -1.776 0.000 1.558 191 H HN 0.778 nan 8.280 nan 0.000 0.522 192 H N 1.976 120.798 119.070 -0.414 0.000 2.894 192 H HA 0.139 4.698 4.556 0.005 0.000 0.367 192 H C 0.019 175.182 175.328 -0.274 0.000 1.144 192 H CA -0.626 55.293 56.048 -0.215 0.000 1.180 192 H CB 2.001 31.657 29.762 -0.177 0.000 1.758 192 H HN 0.669 nan 8.280 nan 0.000 0.541 193 S N 2.835 118.525 115.700 -0.016 0.000 2.589 193 S HA 0.466 4.939 4.470 0.005 0.000 0.265 193 S C 0.264 174.821 174.600 -0.072 0.000 1.342 193 S CA -0.522 57.649 58.200 -0.048 0.000 1.005 193 S CB 1.313 64.513 63.200 0.001 0.000 0.909 193 S HN 0.594 nan 8.310 nan 0.000 0.555 194 R N 0.252 120.705 120.500 -0.078 0.000 2.643 194 R HA 0.381 4.724 4.340 0.005 0.000 0.269 194 R C -3.213 173.053 176.300 -0.056 0.000 1.037 194 R CA -2.074 53.981 56.100 -0.076 0.000 0.894 194 R CB 1.585 31.821 30.300 -0.108 0.000 1.238 194 R HN 0.437 nan 8.270 nan 0.000 0.459 195 P HA -0.176 nan 4.420 nan 0.000 0.257 195 P C 0.046 177.324 177.300 -0.036 0.000 1.153 195 P CA 1.029 64.108 63.100 -0.035 0.000 0.762 195 P CB 0.252 31.932 31.700 -0.032 0.000 0.743 196 E N 2.523 122.706 120.200 -0.028 0.000 3.148 196 E HA -0.297 4.056 4.350 0.005 0.000 0.342 196 E C -0.183 176.399 176.600 -0.030 0.000 1.461 196 E CA 1.336 57.721 56.400 -0.025 0.000 1.588 196 E CB -1.763 27.923 29.700 -0.023 0.000 1.798 196 E HN 0.469 nan 8.360 nan 0.000 0.512 197 D N 2.000 122.381 120.400 -0.033 0.000 2.413 197 D HA 0.287 4.930 4.640 0.005 0.000 0.237 197 D C -0.234 176.033 176.300 -0.056 0.000 1.171 197 D CA 0.243 54.222 54.000 -0.034 0.000 0.839 197 D CB 0.058 40.842 40.800 -0.027 0.000 0.950 197 D HN 0.162 nan 8.370 nan 0.000 0.499 198 K N -0.185 120.170 120.400 -0.075 0.000 2.267 198 K HA 0.651 4.974 4.320 0.005 0.000 0.246 198 K C -0.517 175.988 176.600 -0.159 0.000 0.954 198 K CA -1.034 55.184 56.287 -0.117 0.000 0.824 198 K CB 2.691 35.122 32.500 -0.114 0.000 1.167 198 K HN 0.028 nan 8.250 nan 0.000 0.431 199 V N -2.141 117.627 119.914 -0.244 0.000 3.007 199 V HA 0.660 4.783 4.120 0.005 0.000 0.311 199 V C -0.703 175.131 176.094 -0.433 0.000 1.120 199 V CA -0.746 61.331 62.300 -0.371 0.000 0.980 199 V CB 2.094 33.580 31.823 -0.561 0.000 1.033 199 V HN 0.645 nan 8.190 nan 0.000 0.429 200 T N 4.728 119.025 114.554 -0.428 0.000 2.767 200 T HA 0.668 5.021 4.350 0.005 0.000 0.288 200 T C -0.285 174.147 174.700 -0.447 0.000 0.963 200 T CA -0.129 61.754 62.100 -0.362 0.000 1.019 200 T CB 0.717 69.463 68.868 -0.204 0.000 0.923 200 T HN 0.612 nan 8.240 nan 0.000 0.468 201 L N 3.553 124.492 121.223 -0.473 0.000 2.317 201 L HA 0.633 4.976 4.340 0.005 0.000 0.281 201 L C 0.341 177.151 176.870 -0.100 0.000 1.024 201 L CA -0.839 53.784 54.840 -0.361 0.000 0.810 201 L CB 1.519 43.259 42.059 -0.532 0.000 1.240 201 L HN 0.434 nan 8.230 nan 0.000 0.427 202 R N 2.453 123.031 120.500 0.129 0.000 2.439 202 R HA 0.431 4.774 4.340 0.005 0.000 0.310 202 R C -1.420 175.046 176.300 0.276 0.000 0.955 202 R CA -0.434 55.748 56.100 0.136 0.000 0.853 202 R CB 1.602 31.813 30.300 -0.148 0.000 1.171 202 R HN 0.705 nan 8.270 nan 0.000 0.449 203 c N 6.636 125.430 118.600 0.323 0.000 2.265 203 c HA 0.553 5.125 4.570 0.005 0.000 0.332 203 c C -0.996 173.123 174.090 0.048 0.000 1.248 203 c CA -0.581 55.844 56.329 0.160 0.000 1.727 203 c CB -0.654 41.768 42.510 -0.146 0.000 2.348 203 c HN 0.875 nan 8.230 nan 0.000 0.519 204 W N 4.265 125.545 121.300 -0.033 0.000 2.551 204 W HA 0.630 5.293 4.660 0.005 0.000 0.330 204 W C -0.009 176.552 176.519 0.070 0.000 1.063 204 W CA -0.373 56.989 57.345 0.028 0.000 1.222 204 W CB 1.410 30.732 29.460 -0.230 0.000 1.349 204 W HN 0.888 nan 8.180 nan 0.000 0.536 205 A N 4.126 127.193 122.820 0.411 0.000 2.343 205 A HA 0.926 5.249 4.320 0.005 0.000 0.308 205 A C -1.460 176.475 177.584 0.584 0.000 1.092 205 A CA -0.622 51.621 52.037 0.343 0.000 0.751 205 A CB 0.744 19.787 19.000 0.072 0.000 1.203 205 A HN 0.688 nan 8.150 nan 0.000 0.452 206 L N 1.124 122.655 121.223 0.514 0.000 2.393 206 L HA 0.721 5.064 4.340 0.005 0.000 0.260 206 L C 0.993 178.074 176.870 0.350 0.000 1.002 206 L CA -0.221 54.883 54.840 0.439 0.000 0.818 206 L CB 2.276 44.529 42.059 0.324 0.000 1.369 206 L HN 1.343 nan 8.230 nan 0.000 0.412 207 G N 1.624 110.536 108.800 0.187 0.000 2.160 207 G HA2 -0.280 3.683 3.960 0.005 0.000 0.244 207 G HA3 -0.280 3.683 3.960 0.005 0.000 0.244 207 G C -0.380 174.623 174.900 0.173 0.000 1.022 207 G CA 0.474 45.644 45.100 0.116 0.000 0.741 207 G HN 0.564 nan 8.290 nan 0.000 0.508 208 F N -1.290 118.730 119.950 0.117 0.000 2.470 208 F HA 0.867 5.397 4.527 0.005 0.000 0.329 208 F C -0.268 175.709 175.800 0.294 0.000 1.072 208 F CA -2.462 55.568 58.000 0.050 0.000 0.989 208 F CB 1.321 40.160 39.000 -0.269 0.000 1.193 208 F HN 0.148 nan 8.300 nan 0.000 0.481 209 Y N 3.009 123.523 120.300 0.357 0.000 2.479 209 Y HA 0.564 5.117 4.550 0.005 0.000 0.338 209 Y C -2.919 173.258 175.900 0.462 0.000 1.055 209 Y CA -2.469 55.863 58.100 0.386 0.000 1.023 209 Y CB 2.498 41.121 38.460 0.273 0.000 1.287 209 Y HN 0.453 nan 8.280 nan 0.000 0.447 210 P HA 0.275 nan 4.420 nan 0.000 0.297 210 P C -0.201 177.037 177.300 -0.103 0.000 1.303 210 P CA 0.336 62.983 63.100 -0.756 0.000 0.753 210 P CB 0.718 32.000 31.700 -0.697 0.000 1.281 211 A N -1.336 121.196 122.820 -0.480 0.000 2.066 211 A HA -0.048 4.275 4.320 0.005 0.000 0.218 211 A C 0.323 177.929 177.584 0.036 0.000 1.157 211 A CA 1.018 52.772 52.037 -0.470 0.000 0.670 211 A CB -1.462 16.825 19.000 -1.189 0.000 0.804 211 A HN 0.470 nan 8.150 nan 0.000 0.453 212 D N -0.503 119.864 120.400 -0.055 0.000 2.487 212 D HA 0.456 5.099 4.640 0.005 0.000 0.243 212 D C -0.408 175.907 176.300 0.025 0.000 1.154 212 D CA 1.022 54.995 54.000 -0.046 0.000 0.876 212 D CB 0.699 41.422 40.800 -0.129 0.000 1.161 212 D HN 0.361 nan 8.370 nan 0.000 0.478 213 I N 0.725 121.294 120.570 -0.001 0.000 2.947 213 I HA 0.259 4.432 4.170 0.005 0.000 0.301 213 I C -1.375 174.721 176.117 -0.036 0.000 1.453 213 I CA -0.320 60.956 61.300 -0.040 0.000 0.984 213 I CB 2.109 39.921 38.000 -0.312 0.000 1.333 213 I HN 0.185 nan 8.210 nan 0.000 0.475 214 T N 6.156 120.715 114.554 0.008 0.000 2.879 214 T HA 0.585 4.938 4.350 0.005 0.000 0.290 214 T C -0.988 173.778 174.700 0.110 0.000 0.993 214 T CA -0.449 61.670 62.100 0.033 0.000 0.975 214 T CB 1.318 70.177 68.868 -0.015 0.000 0.981 214 T HN 0.272 nan 8.240 nan 0.000 0.439 215 L N 3.728 124.978 121.223 0.046 0.000 2.333 215 L HA 0.763 5.106 4.340 0.005 0.000 0.280 215 L C 0.296 177.192 176.870 0.044 0.000 1.004 215 L CA -0.856 54.003 54.840 0.033 0.000 0.820 215 L CB 1.893 43.935 42.059 -0.028 0.000 1.247 215 L HN 0.779 nan 8.230 nan 0.000 0.416 216 T N -2.152 112.435 114.554 0.056 0.000 2.909 216 T HA 0.534 4.887 4.350 0.005 0.000 0.299 216 T C -1.351 173.354 174.700 0.008 0.000 1.073 216 T CA -0.691 61.453 62.100 0.075 0.000 0.999 216 T CB 1.476 70.409 68.868 0.109 0.000 1.098 216 T HN 0.409 nan 8.240 nan 0.000 0.477 217 W N 1.489 122.888 121.300 0.165 0.000 2.429 217 W HA 0.523 5.186 4.660 0.005 0.000 0.314 217 W C 0.161 176.791 176.519 0.186 0.000 1.062 217 W CA -0.585 56.885 57.345 0.209 0.000 1.211 217 W CB 1.776 31.351 29.460 0.191 0.000 1.305 217 W HN 0.612 nan 8.180 nan 0.000 0.476 218 Q N 3.174 123.278 119.800 0.507 0.000 2.345 218 Q HA 0.575 4.918 4.340 0.005 0.000 0.268 218 Q C -1.373 174.802 176.000 0.292 0.000 1.054 218 Q CA -1.453 54.534 55.803 0.306 0.000 0.835 218 Q CB 2.898 31.735 28.738 0.165 0.000 1.339 218 Q HN 0.373 nan 8.270 nan 0.000 0.447 219 L N 3.725 125.017 121.223 0.115 0.000 2.319 219 L HA 0.275 4.618 4.340 0.005 0.000 0.281 219 L C 0.525 177.362 176.870 -0.056 0.000 1.005 219 L CA 0.117 54.887 54.840 -0.117 0.000 0.828 219 L CB 0.928 42.851 42.059 -0.227 0.000 1.227 219 L HN 0.841 nan 8.230 nan 0.000 0.415 220 N N 3.283 121.953 118.700 -0.051 0.000 2.707 220 N HA -0.283 4.460 4.740 0.005 0.000 0.245 220 N C 0.426 175.950 175.510 0.023 0.000 1.103 220 N CA 1.932 54.983 53.050 0.002 0.000 0.882 220 N CB -1.204 37.289 38.487 0.010 0.000 1.160 220 N HN 1.167 nan 8.380 nan 0.000 0.587 221 G N 0.206 109.026 108.800 0.035 0.000 2.911 221 G HA2 -0.097 3.866 3.960 0.005 0.000 0.103 221 G HA3 -0.097 3.866 3.960 0.005 0.000 0.103 221 G C -0.593 174.322 174.900 0.025 0.000 2.154 221 G CA 0.313 45.432 45.100 0.032 0.000 1.076 221 G HN 0.766 nan 8.290 nan 0.000 0.296 222 E N 2.316 122.528 120.200 0.021 0.000 2.392 222 E HA 0.535 4.887 4.350 0.005 0.000 0.256 222 E C 0.116 176.737 176.600 0.035 0.000 1.145 222 E CA 0.502 56.913 56.400 0.018 0.000 0.929 222 E CB 0.496 30.206 29.700 0.017 0.000 0.998 222 E HN 0.798 nan 8.360 nan 0.000 0.442 223 E N 2.005 122.222 120.200 0.028 0.000 2.345 223 E HA 0.438 4.791 4.350 0.005 0.000 0.259 223 E C -0.316 176.341 176.600 0.095 0.000 1.117 223 E CA -0.575 55.859 56.400 0.057 0.000 0.913 223 E CB 0.453 30.164 29.700 0.019 0.000 1.057 223 E HN 0.493 nan 8.360 nan 0.000 0.432 224 L N 2.261 123.576 121.223 0.153 0.000 2.283 224 L HA 0.320 4.663 4.340 0.005 0.000 0.281 224 L C 0.170 177.116 176.870 0.126 0.000 1.033 224 L CA -0.342 54.593 54.840 0.158 0.000 0.848 224 L CB 0.896 43.094 42.059 0.231 0.000 1.226 224 L HN 0.655 nan 8.230 nan 0.000 0.429 225 I N 2.130 122.747 120.570 0.079 0.000 3.098 225 I HA -0.047 4.126 4.170 0.005 0.000 0.241 225 I C 2.726 178.870 176.117 0.046 0.000 1.081 225 I CA 1.690 63.024 61.300 0.056 0.000 1.487 225 I CB -0.686 37.332 38.000 0.031 0.000 1.366 225 I HN 0.662 nan 8.210 nan 0.000 0.463 226 Q N 0.075 119.896 119.800 0.035 0.000 2.118 226 Q HA -0.297 4.046 4.340 0.005 0.000 0.211 226 Q C 1.817 177.830 176.000 0.023 0.000 0.998 226 Q CA 2.620 58.437 55.803 0.024 0.000 0.872 226 Q CB -1.217 27.533 28.738 0.019 0.000 0.925 226 Q HN 0.598 nan 8.270 nan 0.000 0.414 227 D N -1.498 118.919 120.400 0.029 0.000 2.324 227 D HA 0.184 4.827 4.640 0.005 0.000 0.212 227 D C 1.036 177.350 176.300 0.023 0.000 0.984 227 D CA 0.111 54.120 54.000 0.016 0.000 0.885 227 D CB -0.156 40.645 40.800 0.002 0.000 0.996 227 D HN 0.618 nan 8.370 nan 0.000 0.505 228 M N 1.374 121.006 119.600 0.053 0.000 2.219 228 M HA -0.116 4.367 4.480 0.005 0.000 0.340 228 M C -0.015 176.334 176.300 0.082 0.000 1.135 228 M CA 1.006 56.361 55.300 0.092 0.000 0.976 228 M CB 0.586 33.284 32.600 0.163 0.000 1.713 228 M HN -0.154 nan 8.290 nan 0.000 0.457 229 E N 4.110 124.382 120.200 0.119 0.000 2.222 229 E HA 0.591 4.944 4.350 0.005 0.000 0.267 229 E C -1.814 174.849 176.600 0.104 0.000 0.884 229 E CA -0.899 55.566 56.400 0.108 0.000 0.764 229 E CB 1.314 31.102 29.700 0.148 0.000 1.169 229 E HN 0.531 nan 8.360 nan 0.000 0.413 230 L N 1.187 122.349 121.223 -0.102 0.000 2.403 230 L HA 0.699 5.042 4.340 0.005 0.000 0.253 230 L C -0.744 175.775 176.870 -0.585 0.000 1.045 230 L CA -1.215 53.402 54.840 -0.371 0.000 0.845 230 L CB 0.361 42.304 42.059 -0.193 0.000 1.447 230 L HN 0.246 nan 8.230 nan 0.000 0.411 231 V N -2.768 116.642 119.914 -0.840 0.000 2.919 231 V HA 0.685 4.808 4.120 0.005 0.000 0.316 231 V C -0.094 175.792 176.094 -0.346 0.000 1.077 231 V CA -0.753 61.171 62.300 -0.626 0.000 0.977 231 V CB 1.584 32.897 31.823 -0.850 0.000 1.039 231 V HN 0.798 nan 8.190 nan 0.000 0.441 232 E N 1.580 121.659 120.200 -0.202 0.000 2.465 232 E HA 0.105 4.458 4.350 0.005 0.000 0.260 232 E C 0.361 176.929 176.600 -0.054 0.000 0.980 232 E CA 0.260 56.601 56.400 -0.099 0.000 0.927 232 E CB 0.394 30.062 29.700 -0.054 0.000 0.934 232 E HN 0.855 nan 8.360 nan 0.000 0.459 233 T N 4.444 119.006 114.554 0.013 0.000 2.939 233 T HA 0.035 4.388 4.350 0.005 0.000 0.312 233 T C 0.710 175.509 174.700 0.165 0.000 1.064 233 T CA 0.444 62.623 62.100 0.130 0.000 1.136 233 T CB 0.127 69.082 68.868 0.145 0.000 1.035 233 T HN 0.414 nan 8.240 nan 0.000 0.538 234 R N 2.144 122.786 120.500 0.237 0.000 2.698 234 R HA 0.551 4.894 4.340 0.005 0.000 0.275 234 R C -3.386 173.027 176.300 0.188 0.000 1.001 234 R CA -2.507 53.718 56.100 0.207 0.000 0.896 234 R CB 1.389 31.755 30.300 0.110 0.000 1.218 234 R HN 0.276 nan 8.270 nan 0.000 0.462 235 P HA 0.080 nan 4.420 nan 0.000 0.276 235 P C 0.156 177.299 177.300 -0.262 0.000 1.230 235 P CA -0.108 62.709 63.100 -0.471 0.000 0.776 235 P CB 1.591 33.024 31.700 -0.445 0.000 0.888 236 A N 3.523 126.164 122.820 -0.299 0.000 1.969 236 A HA 0.171 4.494 4.320 0.005 0.000 0.218 236 A C 1.654 179.153 177.584 -0.141 0.000 1.169 236 A CA 1.658 53.606 52.037 -0.147 0.000 0.635 236 A CB -1.398 17.526 19.000 -0.126 0.000 0.810 236 A HN 0.717 nan 8.150 nan 0.000 0.445 237 G N -0.591 108.080 108.800 -0.215 0.000 2.154 237 G HA2 -0.178 3.785 3.960 0.005 0.000 0.186 237 G HA3 -0.178 3.785 3.960 0.005 0.000 0.186 237 G C -0.009 174.807 174.900 -0.141 0.000 1.000 237 G CA 0.725 45.729 45.100 -0.161 0.000 0.664 237 G HN 0.854 nan 8.290 nan 0.000 0.513 238 D N -1.022 119.284 120.400 -0.157 0.000 2.571 238 D HA 0.466 5.109 4.640 0.005 0.000 0.239 238 D C 1.624 177.844 176.300 -0.133 0.000 1.267 238 D CA 0.445 54.374 54.000 -0.118 0.000 0.823 238 D CB -0.165 40.584 40.800 -0.085 0.000 1.056 238 D HN 1.457 nan 8.370 nan 0.000 0.494 239 G N 0.298 108.986 108.800 -0.188 0.000 2.284 239 G HA2 -0.278 3.685 3.960 0.005 0.000 0.230 239 G HA3 -0.278 3.685 3.960 0.005 0.000 0.230 239 G C 0.612 175.414 174.900 -0.163 0.000 1.021 239 G CA 0.324 45.323 45.100 -0.168 0.000 0.619 239 G HN 0.838 nan 8.290 nan 0.000 0.510 240 T N -1.037 113.402 114.554 -0.190 0.000 2.824 240 T HA 0.750 5.103 4.350 0.005 0.000 0.277 240 T C 0.019 174.447 174.700 -0.453 0.000 0.975 240 T CA -0.360 61.663 62.100 -0.128 0.000 0.966 240 T CB 1.736 70.567 68.868 -0.063 0.000 1.054 240 T HN 0.437 nan 8.240 nan 0.000 0.533 241 F N 0.159 119.826 119.950 -0.472 0.000 2.631 241 F HA 0.622 5.152 4.527 0.005 0.000 0.328 241 F C 0.183 175.436 175.800 -0.912 0.000 1.067 241 F CA -0.825 56.768 58.000 -0.679 0.000 0.969 241 F CB 2.199 40.748 39.000 -0.752 0.000 1.332 241 F HN 0.866 nan 8.300 nan 0.000 0.490 242 Q N 0.859 120.562 119.800 -0.162 0.000 2.418 242 Q HA 0.681 5.024 4.340 0.005 0.000 0.282 242 Q C -1.929 174.332 176.000 0.435 0.000 1.044 242 Q CA -1.210 54.754 55.803 0.267 0.000 0.813 242 Q CB 3.553 32.476 28.738 0.308 0.000 1.428 242 Q HN 0.678 nan 8.270 nan 0.000 0.402 243 K N 1.203 121.917 120.400 0.524 0.000 2.568 243 K HA 0.566 4.889 4.320 0.005 0.000 0.273 243 K C -2.009 174.692 176.600 0.168 0.000 0.951 243 K CA -0.554 55.877 56.287 0.240 0.000 0.854 243 K CB 1.995 34.641 32.500 0.243 0.000 1.424 243 K HN 0.830 nan 8.250 nan 0.000 0.427 244 W N 0.858 122.085 121.300 -0.123 0.000 3.118 244 W HA 0.817 5.480 4.660 0.005 0.000 0.328 244 W C -2.076 174.331 176.519 -0.185 0.000 1.239 244 W CA -1.025 56.132 57.345 -0.313 0.000 1.176 244 W CB 1.285 30.178 29.460 -0.945 0.000 1.433 244 W HN 0.714 nan 8.180 nan 0.000 0.562 245 A N 2.104 125.152 122.820 0.379 0.000 2.455 245 A HA 0.763 5.086 4.320 0.005 0.000 0.300 245 A C -0.886 177.092 177.584 0.657 0.000 1.040 245 A CA -0.296 51.992 52.037 0.418 0.000 0.697 245 A CB 1.684 20.818 19.000 0.224 0.000 1.265 245 A HN 1.147 nan 8.150 nan 0.000 0.407 246 S N 0.174 116.218 115.700 0.574 0.000 2.618 246 S HA 0.875 5.348 4.470 0.005 0.000 0.277 246 S C -1.268 173.342 174.600 0.017 0.000 1.138 246 S CA -0.500 57.878 58.200 0.297 0.000 0.844 246 S CB 1.575 64.826 63.200 0.086 0.000 1.127 246 S HN 2.196 nan 8.310 nan 0.000 0.474 247 V N 1.059 120.773 119.914 -0.332 0.000 2.969 247 V HA 0.614 4.737 4.120 0.005 0.000 0.304 247 V C -1.648 174.158 176.094 -0.480 0.000 1.192 247 V CA -0.582 61.453 62.300 -0.442 0.000 0.962 247 V CB 2.131 33.511 31.823 -0.738 0.000 1.045 247 V HN 1.004 nan 8.190 nan 0.000 0.428 248 V N 6.946 126.652 119.914 -0.347 0.000 2.348 248 V HA 0.513 4.636 4.120 0.005 0.000 0.270 248 V C 0.148 176.020 176.094 -0.369 0.000 1.037 248 V CA -0.028 62.078 62.300 -0.323 0.000 0.872 248 V CB 1.294 32.998 31.823 -0.198 0.000 1.002 248 V HN 0.901 nan 8.190 nan 0.000 0.464 249 V N 4.187 123.811 119.914 -0.483 0.000 2.881 249 V HA 0.759 4.882 4.120 0.005 0.000 0.316 249 V C -2.712 173.224 176.094 -0.262 0.000 1.070 249 V CA -3.024 58.973 62.300 -0.505 0.000 0.976 249 V CB 1.851 33.089 31.823 -0.975 0.000 1.038 249 V HN 0.609 nan 8.190 nan 0.000 0.446 250 P HA 0.205 nan 4.420 nan 0.000 0.267 250 P C -0.403 176.857 177.300 -0.068 0.000 1.205 250 P CA -0.163 62.888 63.100 -0.081 0.000 0.765 250 P CB 0.359 32.031 31.700 -0.047 0.000 0.828 251 L N 3.719 124.909 121.223 -0.056 0.000 2.559 251 L HA 0.242 4.585 4.340 0.005 0.000 0.274 251 L C 1.367 178.248 176.870 0.019 0.000 1.205 251 L CA 1.933 56.765 54.840 -0.013 0.000 0.907 251 L CB -1.089 40.966 42.059 -0.008 0.000 1.153 251 L HN 0.784 nan 8.230 nan 0.000 0.490 252 G N 3.229 112.069 108.800 0.067 0.000 2.195 252 G HA2 -0.243 3.720 3.960 0.005 0.000 0.246 252 G HA3 -0.243 3.720 3.960 0.005 0.000 0.246 252 G C 0.888 175.862 174.900 0.123 0.000 0.984 252 G CA 0.297 45.453 45.100 0.093 0.000 0.633 252 G HN 0.558 nan 8.290 nan 0.000 0.525 253 K N 0.236 120.696 120.400 0.099 0.000 2.374 253 K HA 0.302 4.625 4.320 0.005 0.000 0.202 253 K C 1.737 178.568 176.600 0.386 0.000 1.040 253 K CA 0.594 56.945 56.287 0.107 0.000 1.085 253 K CB 0.441 32.873 32.500 -0.113 0.000 0.873 253 K HN 0.422 nan 8.250 nan 0.000 0.539 254 E N 1.150 121.534 120.200 0.306 0.000 2.086 254 E HA -0.244 4.109 4.350 0.005 0.000 0.200 254 E C 1.691 178.592 176.600 0.502 0.000 1.012 254 E CA 1.377 57.971 56.400 0.323 0.000 0.812 254 E CB -0.099 29.797 29.700 0.328 0.000 0.743 254 E HN 0.057 nan 8.360 nan 0.000 0.453 255 Q N -0.668 119.423 119.800 0.485 0.000 2.443 255 Q HA -0.109 4.234 4.340 0.005 0.000 0.213 255 Q C 0.798 176.985 176.000 0.312 0.000 0.982 255 Q CA 1.142 57.166 55.803 0.368 0.000 0.894 255 Q CB -0.248 28.630 28.738 0.234 0.000 0.947 255 Q HN 0.557 nan 8.270 nan 0.000 0.480 256 Y N -1.993 118.454 120.300 0.245 0.000 2.490 256 Y HA 0.038 4.591 4.550 0.005 0.000 0.281 256 Y C -0.328 175.565 175.900 -0.013 0.000 1.174 256 Y CA -0.404 57.746 58.100 0.083 0.000 1.295 256 Y CB 0.418 38.863 38.460 -0.025 0.000 1.062 256 Y HN -0.043 nan 8.280 nan 0.000 0.522 257 Y N -0.360 120.132 120.300 0.320 0.000 2.352 257 Y HA 0.411 4.963 4.550 0.005 0.000 0.339 257 Y C 0.088 176.298 175.900 0.516 0.000 0.992 257 Y CA -1.302 57.018 58.100 0.366 0.000 1.100 257 Y CB 1.653 40.238 38.460 0.208 0.000 1.192 257 Y HN -0.294 nan 8.280 nan 0.000 0.458 258 T N 2.371 117.306 114.554 0.634 0.000 2.812 258 T HA 0.275 4.628 4.350 0.005 0.000 0.282 258 T C -0.912 173.947 174.700 0.264 0.000 0.990 258 T CA -0.583 61.760 62.100 0.404 0.000 0.960 258 T CB 0.842 69.849 68.868 0.231 0.000 0.948 258 T HN 0.779 nan 8.240 nan 0.000 0.438 259 c N 4.924 123.359 118.600 -0.275 0.000 2.369 259 c HA 0.617 5.190 4.570 0.005 0.000 0.358 259 c C -0.509 173.376 174.090 -0.341 0.000 1.274 259 c CA -0.346 55.568 56.329 -0.691 0.000 1.935 259 c CB -1.280 40.538 42.510 -1.154 0.000 2.431 259 c HN 0.939 nan 8.230 nan 0.000 0.545 260 H N 2.994 121.886 119.070 -0.297 0.000 2.505 260 H HA 0.574 5.133 4.556 0.005 0.000 0.338 260 H C -0.473 174.654 175.328 -0.335 0.000 1.057 260 H CA -0.348 55.525 56.048 -0.291 0.000 1.202 260 H CB 1.615 31.277 29.762 -0.167 0.000 1.466 260 H HN 0.512 nan 8.280 nan 0.000 0.499 261 V N 4.529 124.232 119.914 -0.352 0.000 2.384 261 V HA 0.238 4.361 4.120 0.005 0.000 0.287 261 V C -0.939 174.944 176.094 -0.352 0.000 1.020 261 V CA -0.805 61.346 62.300 -0.249 0.000 0.850 261 V CB 0.360 32.077 31.823 -0.176 0.000 0.987 261 V HN 0.682 nan 8.190 nan 0.000 0.436 262 Y N 4.084 124.363 120.300 -0.034 0.000 2.402 262 Y HA 0.678 5.231 4.550 0.005 0.000 0.332 262 Y C 0.010 175.909 175.900 -0.002 0.000 0.960 262 Y CA -0.424 57.668 58.100 -0.015 0.000 1.228 262 Y CB 1.208 39.652 38.460 -0.025 0.000 1.120 262 Y HN 0.793 nan 8.280 nan 0.000 0.491 263 H N 1.038 120.113 119.070 0.008 0.000 2.961 263 H HA 0.215 4.774 4.556 0.005 0.000 0.371 263 H C 0.512 175.842 175.328 0.003 0.000 1.190 263 H CA -0.809 55.218 56.048 -0.036 0.000 1.138 263 H CB 1.781 31.473 29.762 -0.116 0.000 1.816 263 H HN 0.654 nan 8.280 nan 0.000 0.551 264 Q N 1.839 121.365 119.800 -0.456 0.000 2.364 264 Q HA 0.028 4.371 4.340 0.005 0.000 0.207 264 Q C 1.168 177.171 176.000 0.004 0.000 0.970 264 Q CA 1.313 56.995 55.803 -0.202 0.000 0.888 264 Q CB 0.177 28.758 28.738 -0.262 0.000 0.951 264 Q HN 0.682 nan 8.270 nan 0.000 0.469 265 G N 0.885 109.822 108.800 0.229 0.000 2.985 265 G HA2 0.167 4.130 3.960 0.005 0.000 0.209 265 G HA3 0.167 4.130 3.960 0.005 0.000 0.209 265 G C 0.194 175.196 174.900 0.170 0.000 1.165 265 G CA -0.357 44.893 45.100 0.249 0.000 0.776 265 G HN 0.164 nan 8.290 nan 0.000 0.541 266 L N 0.868 122.180 121.223 0.148 0.000 2.265 266 L HA 0.268 4.611 4.340 0.005 0.000 0.288 266 L C -1.060 175.841 176.870 0.051 0.000 1.058 266 L CA -1.757 53.132 54.840 0.082 0.000 0.809 266 L CB 1.934 44.028 42.059 0.059 0.000 1.179 266 L HN -0.074 nan 8.230 nan 0.000 0.429 267 P HA -0.189 nan 4.420 nan 0.000 0.218 267 P C -0.433 176.878 177.300 0.019 0.000 1.152 267 P CA 1.309 64.425 63.100 0.026 0.000 0.857 267 P CB 0.173 31.885 31.700 0.019 0.000 0.787 268 E N -3.787 116.418 120.200 0.008 0.000 2.416 268 E HA 0.388 4.741 4.350 0.005 0.000 0.280 268 E C -3.213 173.362 176.600 -0.042 0.000 1.055 268 E CA -2.349 54.050 56.400 -0.002 0.000 0.825 268 E CB 0.407 30.105 29.700 -0.004 0.000 1.312 268 E HN -0.283 nan 8.360 nan 0.000 0.452 269 P HA 0.042 nan 4.420 nan 0.000 0.265 269 P C -0.549 176.615 177.300 -0.227 0.000 1.187 269 P CA 0.126 63.077 63.100 -0.248 0.000 0.766 269 P CB 0.356 31.786 31.700 -0.450 0.000 0.820 270 L N 2.159 123.234 121.223 -0.248 0.000 2.349 270 L HA 0.306 4.649 4.340 0.005 0.000 0.275 270 L C 0.797 177.489 176.870 -0.297 0.000 1.115 270 L CA 0.273 54.989 54.840 -0.207 0.000 0.820 270 L CB 0.611 42.580 42.059 -0.150 0.000 1.135 270 L HN 0.305 nan 8.230 nan 0.000 0.445 271 T N 5.028 119.420 114.554 -0.269 0.000 2.809 271 T HA 0.668 5.021 4.350 0.005 0.000 0.284 271 T C -0.689 173.880 174.700 -0.218 0.000 0.992 271 T CA -0.445 61.433 62.100 -0.370 0.000 0.957 271 T CB 0.834 69.480 68.868 -0.371 0.000 0.942 271 T HN 0.469 nan 8.240 nan 0.000 0.439 272 L N 1.365 122.468 121.223 -0.200 0.000 2.465 272 L HA 0.816 5.159 4.340 0.005 0.000 0.257 272 L C -0.999 175.876 176.870 0.009 0.000 0.988 272 L CA -1.316 53.481 54.840 -0.073 0.000 0.827 272 L CB 2.297 44.338 42.059 -0.030 0.000 1.397 272 L HN 0.389 nan 8.230 nan 0.000 0.410 273 R N 0.838 121.397 120.500 0.099 0.000 2.875 273 R HA 0.410 4.753 4.340 0.005 0.000 0.251 273 R C -1.177 175.312 176.300 0.316 0.000 1.123 273 R CA -0.648 55.599 56.100 0.246 0.000 1.064 273 R CB 1.742 32.160 30.300 0.197 0.000 1.205 273 R HN 0.805 nan 8.270 nan 0.000 0.503 274 W N 2.753 124.201 121.300 0.247 0.000 2.308 274 W HA 0.036 4.699 4.660 0.005 0.000 0.324 274 W C -1.127 175.470 176.519 0.130 0.000 1.387 274 W CA 0.178 57.643 57.345 0.200 0.000 1.250 274 W CB 0.657 30.251 29.460 0.224 0.000 1.257 274 W HN 0.521 nan 8.180 nan 0.000 0.554 275 E N 8.001 127.725 120.200 -0.793 0.000 2.121 275 E HA 0.177 4.530 4.350 0.005 0.000 0.255 275 E C -2.197 173.600 176.600 -1.338 0.000 0.906 275 E CA -1.918 53.971 56.400 -0.852 0.000 0.745 275 E CB 1.001 30.459 29.700 -0.403 0.000 1.155 275 E HN 0.200 nan 8.360 nan 0.000 0.424 276 P HA 0.159 nan 4.420 nan 0.000 0.276 276 P C -2.115 174.971 177.300 -0.357 0.000 1.264 276 P CA -0.974 61.717 63.100 -0.681 0.000 0.769 276 P CB -0.011 31.568 31.700 -0.200 0.000 0.840 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.012 63.100 -0.146 0.000 0.800 277 P CB 0.000 31.638 31.700 -0.103 0.000 0.726