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 3fom_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFVT AVSRPGHGKP RYMEVGYVDD TEFVRFDSDA ENPRYEPRTP DATA SEQUENCE WMEQVEPEYW EGQTQIAKGN EQSSRVDLRT ALRYYNQSAG GSHTIQRMRG DATA SEQUENCE cEVGSDGRLL RGYQQVAYDG RDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GAAERDRAYL EGAcVEWLRR YLELGNATLL RTDSPKAHVT HHSRPKDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcH VYHEGLPEPL TLRW 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 3.916 3.960 -0.073 0.000 0.244 1 G C 0.000 174.763 174.900 -0.228 0.000 0.946 1 G CA 0.000 44.997 45.100 -0.172 0.000 0.502 2 S N -0.883 114.640 115.700 -0.294 0.000 2.578 2 S HA 0.859 5.285 4.470 -0.073 0.000 0.301 2 S C -0.750 173.609 174.600 -0.403 0.000 1.091 2 S CA -0.623 57.443 58.200 -0.223 0.000 1.032 2 S CB 1.808 64.952 63.200 -0.093 0.000 1.064 2 S HN 0.763 nan 8.310 nan 0.000 0.508 3 H N 0.307 119.397 119.070 0.033 0.000 2.946 3 H HA 0.715 5.227 4.556 -0.073 0.000 0.365 3 H C -0.772 174.604 175.328 0.081 0.000 1.197 3 H CA -0.581 55.497 56.048 0.050 0.000 1.131 3 H CB 2.026 31.811 29.762 0.039 0.000 1.849 3 H HN 0.900 nan 8.280 nan 0.000 0.555 4 S N 1.197 117.047 115.700 0.248 0.000 2.546 4 S HA 0.501 4.927 4.470 -0.073 0.000 0.274 4 S C -1.372 173.371 174.600 0.239 0.000 1.121 4 S CA -0.893 57.442 58.200 0.224 0.000 0.887 4 S CB 2.221 65.550 63.200 0.215 0.000 1.094 4 S HN 0.384 nan 8.310 nan 0.000 0.474 5 L N 1.960 123.334 121.223 0.253 0.000 2.333 5 L HA 0.763 5.059 4.340 -0.073 0.000 0.280 5 L C -0.634 176.421 176.870 0.309 0.000 1.004 5 L CA -0.283 54.726 54.840 0.282 0.000 0.820 5 L CB 1.360 43.621 42.059 0.338 0.000 1.247 5 L HN 0.908 nan 8.230 nan 0.000 0.416 6 R N 4.157 124.829 120.500 0.287 0.000 2.604 6 R HA 0.481 4.778 4.340 -0.073 0.000 0.281 6 R C -1.831 174.619 176.300 0.249 0.000 1.020 6 R CA -0.643 55.652 56.100 0.324 0.000 0.899 6 R CB 2.051 32.609 30.300 0.430 0.000 1.205 6 R HN 0.558 nan 8.270 nan 0.000 0.450 7 Y N 2.096 122.629 120.300 0.388 0.000 2.341 7 Y HA 0.441 4.960 4.550 -0.053 0.000 0.338 7 Y C -0.621 175.443 175.900 0.272 0.000 0.965 7 Y CA -0.555 57.779 58.100 0.391 0.000 1.108 7 Y CB 1.348 39.981 38.460 0.289 0.000 1.180 7 Y HN 0.392 nan 8.280 nan 0.000 0.458 8 F N 2.772 122.941 119.950 0.366 0.000 2.449 8 F HA 0.592 5.075 4.527 -0.075 0.000 0.342 8 F C -0.554 175.347 175.800 0.168 0.000 1.127 8 F CA -1.109 57.044 58.000 0.255 0.000 0.975 8 F CB 1.390 40.553 39.000 0.272 0.000 1.146 8 F HN 0.071 nan 8.300 nan 0.000 0.444 9 V N 2.833 122.888 119.914 0.236 0.000 2.495 9 V HA 0.590 4.666 4.120 -0.073 0.000 0.298 9 V C -0.374 175.745 176.094 0.042 0.000 1.031 9 V CA -0.473 61.872 62.300 0.075 0.000 0.871 9 V CB 2.192 34.078 31.823 0.106 0.000 0.988 9 V HN 0.771 nan 8.190 nan 0.000 0.432 10 T N 4.075 118.569 114.554 -0.100 0.000 2.841 10 T HA 0.752 5.059 4.350 -0.073 0.000 0.285 10 T C -0.415 174.261 174.700 -0.040 0.000 0.991 10 T CA -0.378 61.705 62.100 -0.028 0.000 0.966 10 T CB 1.640 70.505 68.868 -0.006 0.000 0.962 10 T HN 0.896 nan 8.240 nan 0.000 0.438 11 A N 2.784 125.670 122.820 0.111 0.000 2.335 11 A HA 0.757 5.034 4.320 -0.073 0.000 0.304 11 A C -0.833 176.834 177.584 0.138 0.000 1.118 11 A CA -0.649 51.517 52.037 0.214 0.000 0.757 11 A CB 1.025 20.215 19.000 0.317 0.000 1.188 11 A HN 0.670 nan 8.150 nan 0.000 0.460 12 V N 3.085 123.070 119.914 0.117 0.000 2.376 12 V HA 0.410 4.486 4.120 -0.073 0.000 0.287 12 V C 0.580 176.724 176.094 0.084 0.000 1.015 12 V CA -0.460 61.886 62.300 0.078 0.000 0.834 12 V CB 1.230 33.079 31.823 0.044 0.000 1.001 12 V HN 1.049 nan 8.190 nan 0.000 0.428 13 S N 5.043 120.797 115.700 0.090 0.000 2.572 13 S HA 0.511 4.937 4.470 -0.073 0.000 0.279 13 S C 0.173 174.813 174.600 0.068 0.000 1.341 13 S CA -0.640 57.613 58.200 0.089 0.000 1.043 13 S CB 0.471 63.743 63.200 0.120 0.000 0.887 13 S HN 0.874 nan 8.310 nan 0.000 0.516 14 R N 0.152 120.699 120.500 0.077 0.000 2.687 14 R HA 0.352 4.648 4.340 -0.073 0.000 0.264 14 R C -3.352 172.991 176.300 0.073 0.000 1.715 14 R CA -1.672 54.490 56.100 0.104 0.000 1.633 14 R CB -0.094 30.296 30.300 0.151 0.000 1.353 14 R HN 0.351 nan 8.270 nan 0.000 0.653 15 P HA -0.057 nan 4.420 nan 0.000 0.263 15 P C 1.064 178.282 177.300 -0.137 0.000 1.175 15 P CA 1.869 64.952 63.100 -0.028 0.000 0.761 15 P CB 0.851 32.542 31.700 -0.014 0.000 0.794 16 G N 2.633 111.364 108.800 -0.115 0.000 2.417 16 G HA2 -0.337 3.579 3.960 -0.073 0.000 0.233 16 G HA3 -0.337 3.579 3.960 -0.073 0.000 0.233 16 G C 0.743 175.560 174.900 -0.138 0.000 1.103 16 G CA 0.191 45.186 45.100 -0.175 0.000 0.647 16 G HN 0.689 nan 8.290 nan 0.000 0.512 17 H N 1.749 120.821 119.070 0.004 0.000 2.592 17 H HA 0.467 4.979 4.556 -0.074 0.000 0.291 17 H C 1.507 176.838 175.328 0.005 0.000 1.052 17 H CA 0.611 56.660 56.048 0.002 0.000 1.175 17 H CB -0.092 29.670 29.762 -0.000 0.000 1.378 17 H HN 1.342 nan 8.280 nan 0.000 0.576 18 G N 0.751 109.605 108.800 0.091 0.000 2.627 18 G HA2 -0.231 3.685 3.960 -0.073 0.000 0.214 18 G HA3 -0.231 3.685 3.960 -0.073 0.000 0.214 18 G C -0.763 174.170 174.900 0.056 0.000 1.331 18 G CA -1.024 44.112 45.100 0.061 0.000 0.891 18 G HN 0.281 nan 8.290 nan 0.000 0.539 19 K N 1.181 121.608 120.400 0.045 0.000 2.202 19 K HA 0.415 4.691 4.320 -0.073 0.000 0.264 19 K C -2.162 174.474 176.600 0.060 0.000 1.010 19 K CA -1.071 55.242 56.287 0.043 0.000 0.940 19 K CB 0.398 32.917 32.500 0.031 0.000 0.983 19 K HN 0.277 nan 8.250 nan 0.000 0.475 20 P HA -0.111 nan 4.420 nan 0.000 0.266 20 P C -0.669 176.698 177.300 0.112 0.000 1.186 20 P CA 0.252 63.406 63.100 0.090 0.000 0.767 20 P CB 0.429 32.188 31.700 0.098 0.000 0.820 21 R N 2.716 123.281 120.500 0.109 0.000 2.438 21 R HA 0.313 4.609 4.340 -0.073 0.000 0.287 21 R C -1.314 175.100 176.300 0.190 0.000 1.077 21 R CA -0.209 55.960 56.100 0.114 0.000 1.034 21 R CB 0.120 30.455 30.300 0.060 0.000 0.993 21 R HN 0.477 nan 8.270 nan 0.000 0.459 22 Y N 4.473 124.810 120.300 0.062 0.000 2.457 22 Y HA 0.458 4.966 4.550 -0.070 0.000 0.343 22 Y C -1.423 174.552 175.900 0.125 0.000 0.994 22 Y CA -1.122 57.035 58.100 0.095 0.000 1.031 22 Y CB 1.941 40.469 38.460 0.114 0.000 1.246 22 Y HN 0.758 nan 8.280 nan 0.000 0.449 23 M N 4.576 123.830 119.600 -0.577 0.000 2.378 23 M HA 0.487 4.924 4.480 -0.073 0.000 0.289 23 M C -2.114 173.930 176.300 -0.427 0.000 1.136 23 M CA -0.061 55.048 55.300 -0.317 0.000 0.917 23 M CB 2.232 34.746 32.600 -0.143 0.000 1.669 23 M HN 0.691 nan 8.290 nan 0.000 0.461 24 E N 2.806 122.904 120.200 -0.169 0.000 2.222 24 E HA 0.703 5.009 4.350 -0.073 0.000 0.267 24 E C -1.557 175.083 176.600 0.067 0.000 0.884 24 E CA -0.989 55.398 56.400 -0.022 0.000 0.764 24 E CB 2.610 32.337 29.700 0.045 0.000 1.169 24 E HN 0.518 nan 8.360 nan 0.000 0.413 25 V N 1.560 121.585 119.914 0.185 0.000 2.531 25 V HA 0.544 4.621 4.120 -0.073 0.000 0.301 25 V C 0.260 176.413 176.094 0.099 0.000 1.034 25 V CA -0.890 61.453 62.300 0.070 0.000 0.865 25 V CB 1.887 33.685 31.823 -0.041 0.000 0.995 25 V HN 0.778 nan 8.190 nan 0.000 0.424 26 G N 2.953 111.654 108.800 -0.165 0.000 2.332 26 G HA2 0.604 4.520 3.960 -0.073 0.000 0.310 26 G HA3 0.604 4.520 3.960 -0.073 0.000 0.310 26 G C -1.474 173.262 174.900 -0.273 0.000 1.123 26 G CA -0.207 44.660 45.100 -0.388 0.000 0.873 26 G HN 0.518 nan 8.290 nan 0.000 0.460 27 Y N 1.079 121.540 120.300 0.269 0.000 2.376 27 Y HA 0.428 4.934 4.550 -0.073 0.000 0.340 27 Y C -0.022 176.046 175.900 0.280 0.000 0.965 27 Y CA -0.834 57.472 58.100 0.345 0.000 1.078 27 Y CB 2.657 41.255 38.460 0.229 0.000 1.193 27 Y HN 0.305 nan 8.280 nan 0.000 0.452 28 V N 4.047 124.154 119.914 0.321 0.000 2.328 28 V HA 0.183 4.259 4.120 -0.073 0.000 0.278 28 V C -0.164 176.087 176.094 0.263 0.000 1.021 28 V CA -0.597 61.791 62.300 0.147 0.000 0.838 28 V CB 0.963 32.732 31.823 -0.089 0.000 0.999 28 V HN 0.935 nan 8.190 nan 0.000 0.447 29 D N 3.541 124.096 120.400 0.258 0.000 2.983 29 D HA -0.189 4.407 4.640 -0.073 0.000 0.225 29 D C 0.614 177.056 176.300 0.237 0.000 1.174 29 D CA 1.535 55.682 54.000 0.245 0.000 0.831 29 D CB -0.503 40.467 40.800 0.283 0.000 1.104 29 D HN 0.999 nan 8.370 nan 0.000 0.421 30 D N -3.077 117.494 120.400 0.286 0.000 2.802 30 D HA -0.131 4.465 4.640 -0.073 0.000 0.191 30 D C -0.094 176.461 176.300 0.425 0.000 0.962 30 D CA 1.188 55.343 54.000 0.257 0.000 1.004 30 D CB -1.650 39.217 40.800 0.111 0.000 1.055 30 D HN 0.276 nan 8.370 nan 0.000 0.451 31 T N 1.520 116.349 114.554 0.458 0.000 2.743 31 T HA 0.261 4.567 4.350 -0.073 0.000 0.293 31 T C 0.286 175.233 174.700 0.413 0.000 0.945 31 T CA -0.305 62.059 62.100 0.440 0.000 1.030 31 T CB 2.046 71.172 68.868 0.430 0.000 0.912 31 T HN 0.092 nan 8.240 nan 0.000 0.483 32 E N 2.762 123.107 120.200 0.242 0.000 2.376 32 E HA 0.140 4.446 4.350 -0.073 0.000 0.266 32 E C -0.019 176.603 176.600 0.038 0.000 1.009 32 E CA -0.208 56.119 56.400 -0.121 0.000 0.902 32 E CB 0.305 29.872 29.700 -0.223 0.000 0.972 32 E HN 0.706 nan 8.360 nan 0.000 0.439 33 F N 3.829 123.642 119.950 -0.229 0.000 2.819 33 F HA 0.237 4.721 4.527 -0.071 0.000 0.325 33 F C -0.615 175.064 175.800 -0.201 0.000 1.041 33 F CA -0.201 57.634 58.000 -0.274 0.000 1.184 33 F CB 0.249 39.064 39.000 -0.309 0.000 1.019 33 F HN 0.148 nan 8.300 nan 0.000 0.590 34 V N -0.514 118.909 119.914 -0.819 0.000 3.114 34 V HA 0.753 4.829 4.120 -0.073 0.000 0.308 34 V C -1.039 174.994 176.094 -0.102 0.000 1.168 34 V CA -0.954 61.133 62.300 -0.356 0.000 1.015 34 V CB 2.030 33.639 31.823 -0.357 0.000 1.050 34 V HN 0.442 nan 8.190 nan 0.000 0.433 35 R N 1.982 122.529 120.500 0.078 0.000 2.604 35 R HA 0.544 4.840 4.340 -0.073 0.000 0.270 35 R C -2.672 173.493 176.300 -0.226 0.000 1.052 35 R CA -0.464 55.596 56.100 -0.066 0.000 0.902 35 R CB 2.487 32.709 30.300 -0.130 0.000 1.233 35 R HN 0.938 nan 8.270 nan 0.000 0.455 36 F N 3.593 123.207 119.950 -0.560 0.000 2.507 36 F HA 0.400 4.901 4.527 -0.043 0.000 0.328 36 F C -1.108 174.522 175.800 -0.284 0.000 1.136 36 F CA -0.537 57.122 58.000 -0.569 0.000 0.930 36 F CB 1.371 39.821 39.000 -0.917 0.000 1.166 36 F HN 0.350 nan 8.300 nan 0.000 0.436 37 D N 3.413 123.407 120.400 -0.677 0.000 2.593 37 D HA 0.138 4.734 4.640 -0.073 0.000 0.251 37 D C 0.471 176.503 176.300 -0.448 0.000 1.140 37 D CA -0.065 53.713 54.000 -0.370 0.000 0.855 37 D CB 2.244 42.889 40.800 -0.259 0.000 1.267 37 D HN 0.614 nan 8.370 nan 0.000 0.532 38 S N 2.356 117.971 115.700 -0.141 0.000 2.481 38 S HA -0.101 4.326 4.470 -0.073 0.000 0.231 38 S C 0.928 175.481 174.600 -0.078 0.000 0.996 38 S CA 0.579 58.749 58.200 -0.049 0.000 0.942 38 S CB 0.204 63.510 63.200 0.176 0.000 0.768 38 S HN 0.414 nan 8.310 nan 0.000 0.520 39 D N 2.379 122.725 120.400 -0.090 0.000 2.317 39 D HA 0.248 4.844 4.640 -0.073 0.000 0.211 39 D C 1.064 177.302 176.300 -0.104 0.000 0.966 39 D CA 0.699 54.653 54.000 -0.076 0.000 0.876 39 D CB -0.457 40.304 40.800 -0.064 0.000 0.927 39 D HN 0.598 nan 8.370 nan 0.000 0.519 40 A N 2.208 124.933 122.820 -0.160 0.000 2.586 40 A HA -0.074 4.202 4.320 -0.073 0.000 0.231 40 A C 1.648 179.159 177.584 -0.123 0.000 1.055 40 A CA 0.086 52.025 52.037 -0.164 0.000 0.756 40 A CB 0.381 19.238 19.000 -0.240 0.000 0.988 40 A HN 0.104 nan 8.150 nan 0.000 0.509 41 E N 1.819 121.959 120.200 -0.101 0.000 2.130 41 E HA -0.226 4.081 4.350 -0.073 0.000 0.196 41 E C 0.466 177.021 176.600 -0.074 0.000 0.998 41 E CA 1.909 58.264 56.400 -0.075 0.000 0.806 41 E CB -0.291 29.370 29.700 -0.066 0.000 0.738 41 E HN 0.761 nan 8.360 nan 0.000 0.459 42 N N 1.013 119.656 118.700 -0.094 0.000 2.675 42 N HA 0.173 4.869 4.740 -0.073 0.000 0.254 42 N C -2.756 172.674 175.510 -0.134 0.000 1.224 42 N CA -1.526 51.472 53.050 -0.085 0.000 0.777 42 N CB 1.550 39.999 38.487 -0.063 0.000 1.256 42 N HN -0.159 nan 8.380 nan 0.000 0.531 43 P HA 0.041 nan 4.420 nan 0.000 0.266 43 P C -0.747 176.359 177.300 -0.324 0.000 1.195 43 P CA 0.393 63.270 63.100 -0.372 0.000 0.768 43 P CB 0.687 32.171 31.700 -0.359 0.000 0.838 44 R N 0.488 120.669 120.500 -0.533 0.000 3.062 44 R HA 0.216 4.512 4.340 -0.073 0.000 0.279 44 R C -1.448 174.861 176.300 0.016 0.000 1.003 44 R CA -0.886 55.185 56.100 -0.049 0.000 0.872 44 R CB -0.380 29.938 30.300 0.031 0.000 1.280 44 R HN 0.162 nan 8.270 nan 0.000 0.516 45 Y N 1.892 122.426 120.300 0.390 0.000 2.610 45 Y HA 0.088 4.583 4.550 -0.091 0.000 0.332 45 Y C 0.584 176.494 175.900 0.017 0.000 1.201 45 Y CA 1.347 59.640 58.100 0.323 0.000 1.465 45 Y CB 0.736 39.471 38.460 0.459 0.000 1.283 45 Y HN 0.579 nan 8.280 nan 0.000 0.563 46 E N 4.434 124.660 120.200 0.042 0.000 2.408 46 E HA 0.522 4.829 4.350 -0.073 0.000 0.275 46 E C -3.186 173.215 176.600 -0.332 0.000 0.935 46 E CA -2.795 53.351 56.400 -0.424 0.000 0.775 46 E CB 2.216 31.701 29.700 -0.359 0.000 1.277 46 E HN 0.161 nan 8.360 nan 0.000 0.455 47 P HA 0.181 nan 4.420 nan 0.000 0.275 47 P C -0.184 177.001 177.300 -0.191 0.000 1.228 47 P CA -0.528 62.465 63.100 -0.180 0.000 0.786 47 P CB 0.605 32.211 31.700 -0.157 0.000 0.927 48 R N -0.265 120.119 120.500 -0.193 0.000 2.509 48 R HA 0.200 4.496 4.340 -0.073 0.000 0.297 48 R C 0.338 176.522 176.300 -0.193 0.000 0.951 48 R CA 0.348 56.341 56.100 -0.180 0.000 1.103 48 R CB -0.148 30.051 30.300 -0.168 0.000 1.283 48 R HN 0.571 nan 8.270 nan 0.000 0.534 49 T N -2.737 111.621 114.554 -0.326 0.000 2.907 49 T HA 0.429 4.736 4.350 -0.073 0.000 0.292 49 T C -2.364 172.126 174.700 -0.351 0.000 1.043 49 T CA -1.967 59.897 62.100 -0.394 0.000 1.003 49 T CB 3.059 71.439 68.868 -0.814 0.000 1.084 49 T HN -0.329 nan 8.240 nan 0.000 0.483 50 P HA -0.067 nan 4.420 nan 0.000 0.218 50 P C 1.526 178.848 177.300 0.038 0.000 1.148 50 P CA 1.091 64.174 63.100 -0.029 0.000 0.822 50 P CB -0.079 31.653 31.700 0.053 0.000 0.784 51 W N -2.775 118.571 121.300 0.076 0.000 2.519 51 W HA 0.080 4.696 4.660 -0.073 0.000 0.266 51 W C 1.029 177.621 176.519 0.121 0.000 1.253 51 W CA 0.400 57.795 57.345 0.083 0.000 1.274 51 W CB -1.483 28.016 29.460 0.064 0.000 1.114 51 W HN -0.104 nan 8.180 nan 0.000 0.596 52 M N 1.669 121.111 119.600 -0.264 0.000 2.562 52 M HA -0.035 4.401 4.480 -0.073 0.000 0.257 52 M C 1.343 177.748 176.300 0.175 0.000 1.099 52 M CA 1.007 56.252 55.300 -0.092 0.000 1.099 52 M CB -0.886 31.569 32.600 -0.243 0.000 1.427 52 M HN 0.143 nan 8.290 nan 0.000 0.489 53 E N -0.319 119.954 120.200 0.123 0.000 2.482 53 E HA -0.134 4.172 4.350 -0.073 0.000 0.196 53 E C 1.368 178.090 176.600 0.202 0.000 1.047 53 E CA 0.403 56.904 56.400 0.169 0.000 0.869 53 E CB 0.085 29.824 29.700 0.065 0.000 0.836 53 E HN 0.636 nan 8.360 nan 0.000 0.520 54 Q N 0.315 120.230 119.800 0.191 0.000 2.392 54 Q HA 0.045 4.341 4.340 -0.073 0.000 0.203 54 Q C 0.872 176.965 176.000 0.154 0.000 0.917 54 Q CA 0.011 55.913 55.803 0.165 0.000 0.939 54 Q CB 0.287 29.119 28.738 0.156 0.000 1.063 54 Q HN 0.112 nan 8.270 nan 0.000 0.516 55 V N -0.195 119.807 119.914 0.147 0.000 3.051 55 V HA 0.107 4.184 4.120 -0.073 0.000 0.306 55 V C 0.039 176.197 176.094 0.107 0.000 1.083 55 V CA -1.227 61.108 62.300 0.060 0.000 1.104 55 V CB 0.658 32.362 31.823 -0.197 0.000 1.027 55 V HN 0.043 nan 8.190 nan 0.000 0.483 56 E N 4.492 124.749 120.200 0.095 0.000 2.481 56 E HA 0.127 4.433 4.350 -0.073 0.000 0.263 56 E C -1.742 174.957 176.600 0.165 0.000 0.992 56 E CA -1.425 55.054 56.400 0.131 0.000 0.938 56 E CB -0.350 29.427 29.700 0.127 0.000 0.933 56 E HN 0.614 nan 8.360 nan 0.000 0.453 57 P HA -0.150 nan 4.420 nan 0.000 0.225 57 P C 0.156 177.601 177.300 0.242 0.000 1.148 57 P CA 1.041 64.327 63.100 0.311 0.000 0.779 57 P CB 0.314 32.154 31.700 0.233 0.000 0.780 58 E N -1.041 119.253 120.200 0.156 0.000 2.204 58 E HA -0.203 4.103 4.350 -0.073 0.000 0.194 58 E C 1.984 178.618 176.600 0.057 0.000 0.989 58 E CA 0.710 57.175 56.400 0.108 0.000 0.824 58 E CB -0.790 28.970 29.700 0.098 0.000 0.756 58 E HN 0.290 nan 8.360 nan 0.000 0.477 59 Y N 0.105 120.323 120.300 -0.136 0.000 2.097 59 Y HA -0.309 4.213 4.550 -0.048 0.000 0.282 59 Y C 1.635 177.331 175.900 -0.340 0.000 1.152 59 Y CA 1.838 59.725 58.100 -0.355 0.000 1.136 59 Y CB -0.233 37.822 38.460 -0.675 0.000 0.975 59 Y HN 0.056 nan 8.280 nan 0.000 0.498 60 W N 0.777 122.160 121.300 0.137 0.000 2.380 60 W HA -0.124 4.486 4.660 -0.082 0.000 0.317 60 W C 2.441 178.966 176.519 0.010 0.000 1.196 60 W CA 1.301 58.695 57.345 0.082 0.000 1.307 60 W CB -0.628 28.934 29.460 0.169 0.000 1.157 60 W HN 0.051 nan 8.180 nan 0.000 0.483 61 E N 0.080 120.447 120.200 0.279 0.000 2.114 61 E HA -0.237 4.069 4.350 -0.073 0.000 0.199 61 E C 2.420 179.061 176.600 0.069 0.000 1.008 61 E CA 1.422 57.920 56.400 0.163 0.000 0.810 61 E CB -1.052 28.725 29.700 0.127 0.000 0.739 61 E HN 0.423 nan 8.360 nan 0.000 0.456 62 G N 1.164 109.951 108.800 -0.022 0.000 2.421 62 G HA2 -0.271 3.645 3.960 -0.073 0.000 0.216 62 G HA3 -0.271 3.645 3.960 -0.073 0.000 0.216 62 G C 1.611 176.425 174.900 -0.144 0.000 1.171 62 G CA 0.467 45.508 45.100 -0.099 0.000 0.775 62 G HN 0.079 nan 8.290 nan 0.000 0.543 63 Q N 0.062 119.721 119.800 -0.235 0.000 2.079 63 Q HA -0.069 4.228 4.340 -0.073 0.000 0.200 63 Q C 2.843 178.901 176.000 0.097 0.000 0.974 63 Q CA 1.516 57.160 55.803 -0.265 0.000 0.840 63 Q CB -0.834 27.525 28.738 -0.632 0.000 0.898 63 Q HN 0.402 nan 8.270 nan 0.000 0.430 64 T N 1.462 116.169 114.554 0.256 0.000 2.665 64 T HA -0.221 4.085 4.350 -0.073 0.000 0.268 64 T C 1.837 176.611 174.700 0.124 0.000 1.035 64 T CA 1.810 64.108 62.100 0.331 0.000 1.151 64 T CB -0.138 68.926 68.868 0.327 0.000 0.862 64 T HN 0.179 nan 8.240 nan 0.000 0.438 65 Q N 0.540 120.374 119.800 0.057 0.000 2.096 65 Q HA 0.011 4.307 4.340 -0.073 0.000 0.204 65 Q C 2.073 178.033 176.000 -0.066 0.000 0.982 65 Q CA 1.450 57.251 55.803 -0.003 0.000 0.850 65 Q CB -0.553 28.177 28.738 -0.013 0.000 0.901 65 Q HN 0.594 nan 8.270 nan 0.000 0.422 66 I N -0.274 120.243 120.570 -0.088 0.000 2.226 66 I HA -0.272 3.855 4.170 -0.073 0.000 0.245 66 I C 2.116 178.132 176.117 -0.168 0.000 1.100 66 I CA 0.978 62.200 61.300 -0.132 0.000 1.374 66 I CB -0.425 37.474 38.000 -0.169 0.000 1.057 66 I HN 0.258 nan 8.210 nan 0.000 0.413 67 A N 0.727 123.422 122.820 -0.209 0.000 1.898 67 A HA -0.203 4.073 4.320 -0.073 0.000 0.216 67 A C 2.310 179.537 177.584 -0.594 0.000 1.181 67 A CA 1.467 53.201 52.037 -0.505 0.000 0.620 67 A CB -0.405 17.894 19.000 -1.168 0.000 0.819 67 A HN 0.293 nan 8.150 nan 0.000 0.442 68 K N -0.764 119.390 120.400 -0.410 0.000 2.063 68 K HA -0.130 4.146 4.320 -0.073 0.000 0.208 68 K C 2.119 178.595 176.600 -0.207 0.000 1.048 68 K CA 1.186 57.347 56.287 -0.209 0.000 0.928 68 K CB -0.489 31.987 32.500 -0.040 0.000 0.713 68 K HN 0.479 nan 8.250 nan 0.000 0.442 69 G N 1.720 110.414 108.800 -0.176 0.000 2.422 69 G HA2 -0.254 3.662 3.960 -0.073 0.000 0.218 69 G HA3 -0.254 3.662 3.960 -0.073 0.000 0.218 69 G C 1.297 176.079 174.900 -0.197 0.000 1.146 69 G CA 0.755 45.762 45.100 -0.155 0.000 0.769 69 G HN 0.219 nan 8.290 nan 0.000 0.547 70 N N 0.436 118.994 118.700 -0.237 0.000 2.244 70 N HA -0.064 4.633 4.740 -0.073 0.000 0.183 70 N C 1.986 177.184 175.510 -0.520 0.000 1.016 70 N CA 1.185 54.093 53.050 -0.237 0.000 0.866 70 N CB -0.275 38.166 38.487 -0.076 0.000 0.980 70 N HN 0.643 nan 8.380 nan 0.000 0.430 71 E N 1.012 120.732 120.200 -0.801 0.000 2.046 71 E HA -0.124 4.183 4.350 -0.073 0.000 0.190 71 E C 1.682 177.991 176.600 -0.485 0.000 0.982 71 E CA 0.744 56.481 56.400 -1.104 0.000 0.800 71 E CB 0.088 29.325 29.700 -0.771 0.000 0.756 71 E HN 0.326 nan 8.360 nan 0.000 0.449 72 Q N 0.145 119.772 119.800 -0.288 0.000 2.096 72 Q HA -0.144 4.152 4.340 -0.073 0.000 0.204 72 Q C 2.458 178.372 176.000 -0.144 0.000 0.982 72 Q CA 1.651 57.355 55.803 -0.164 0.000 0.850 72 Q CB -0.074 28.596 28.738 -0.114 0.000 0.901 72 Q HN 0.197 nan 8.270 nan 0.000 0.422 73 S N 0.356 115.963 115.700 -0.154 0.000 2.370 73 S HA -0.141 4.285 4.470 -0.073 0.000 0.226 73 S C 2.106 176.657 174.600 -0.082 0.000 1.033 73 S CA 1.344 59.484 58.200 -0.100 0.000 1.011 73 S CB -0.144 63.005 63.200 -0.085 0.000 0.852 73 S HN 0.287 nan 8.310 nan 0.000 0.457 74 S N 0.580 116.208 115.700 -0.120 0.000 2.402 74 S HA -0.033 4.393 4.470 -0.073 0.000 0.229 74 S C 1.866 176.456 174.600 -0.017 0.000 1.021 74 S CA 0.684 58.866 58.200 -0.031 0.000 0.974 74 S CB -0.204 63.014 63.200 0.030 0.000 0.800 74 S HN 0.457 nan 8.310 nan 0.000 0.484 75 R N 1.098 121.563 120.500 -0.057 0.000 2.081 75 R HA -0.083 4.213 4.340 -0.073 0.000 0.235 75 R C 1.944 178.224 176.300 -0.033 0.000 1.131 75 R CA 1.423 57.505 56.100 -0.029 0.000 0.960 75 R CB -0.405 29.868 30.300 -0.046 0.000 0.856 75 R HN 0.265 nan 8.270 nan 0.000 0.436 76 V N 1.704 121.588 119.914 -0.050 0.000 2.358 76 V HA -0.215 3.861 4.120 -0.073 0.000 0.246 76 V C 1.715 177.761 176.094 -0.079 0.000 1.047 76 V CA 2.033 64.298 62.300 -0.058 0.000 1.035 76 V CB -0.492 31.299 31.823 -0.054 0.000 0.658 76 V HN 0.367 nan 8.190 nan 0.000 0.452 77 D N 0.108 120.468 120.400 -0.066 0.000 2.123 77 D HA -0.155 4.441 4.640 -0.073 0.000 0.196 77 D C 2.059 178.284 176.300 -0.125 0.000 0.992 77 D CA 1.059 55.000 54.000 -0.098 0.000 0.833 77 D CB -0.249 40.526 40.800 -0.042 0.000 0.954 77 D HN 0.196 nan 8.370 nan 0.000 0.455 78 L N 0.784 121.984 121.223 -0.039 0.000 2.046 78 L HA -0.097 4.199 4.340 -0.073 0.000 0.208 78 L C 2.400 179.238 176.870 -0.054 0.000 1.077 78 L CA 1.395 56.242 54.840 0.013 0.000 0.747 78 L CB -0.903 41.202 42.059 0.078 0.000 0.896 78 L HN 0.009 nan 8.230 nan 0.000 0.432 79 R N -1.384 119.074 120.500 -0.070 0.000 2.096 79 R HA -0.134 4.162 4.340 -0.073 0.000 0.235 79 R C 2.122 178.312 176.300 -0.183 0.000 1.127 79 R CA 1.725 57.771 56.100 -0.091 0.000 0.968 79 R CB -0.282 29.977 30.300 -0.069 0.000 0.861 79 R HN 0.365 nan 8.270 nan 0.000 0.440 80 T N 0.569 114.960 114.554 -0.272 0.000 2.701 80 T HA -0.122 4.184 4.350 -0.073 0.000 0.263 80 T C 1.872 176.134 174.700 -0.731 0.000 1.040 80 T CA 1.406 63.204 62.100 -0.504 0.000 1.147 80 T CB -0.241 68.309 68.868 -0.529 0.000 0.865 80 T HN 0.368 nan 8.240 nan 0.000 0.426 81 A N 1.215 123.673 122.820 -0.603 0.000 1.908 81 A HA -0.050 4.226 4.320 -0.073 0.000 0.218 81 A C 2.219 179.645 177.584 -0.263 0.000 1.181 81 A CA 1.247 52.937 52.037 -0.579 0.000 0.627 81 A CB -0.886 17.540 19.000 -0.957 0.000 0.818 81 A HN 0.368 nan 8.150 nan 0.000 0.445 82 L N -0.276 120.830 121.223 -0.195 0.000 2.079 82 L HA -0.145 4.152 4.340 -0.073 0.000 0.210 82 L C 2.514 179.356 176.870 -0.046 0.000 1.081 82 L CA 2.312 57.098 54.840 -0.090 0.000 0.752 82 L CB -0.612 41.402 42.059 -0.075 0.000 0.896 82 L HN 0.532 nan 8.230 nan 0.000 0.433 83 R N -2.333 118.100 120.500 -0.113 0.000 2.062 83 R HA -0.173 4.123 4.340 -0.073 0.000 0.229 83 R C 2.302 178.623 176.300 0.035 0.000 1.128 83 R CA 1.145 57.213 56.100 -0.054 0.000 0.960 83 R CB -0.334 29.913 30.300 -0.088 0.000 0.855 83 R HN 0.246 nan 8.270 nan 0.000 0.432 84 Y N -0.370 119.839 120.300 -0.151 0.000 2.207 84 Y HA -0.212 4.294 4.550 -0.073 0.000 0.287 84 Y C 1.699 177.431 175.900 -0.280 0.000 1.156 84 Y CA 0.923 58.866 58.100 -0.261 0.000 1.182 84 Y CB -0.712 37.490 38.460 -0.430 0.000 0.979 84 Y HN 0.158 nan 8.280 nan 0.000 0.521 85 Y N -0.863 119.483 120.300 0.076 0.000 2.482 85 Y HA 0.088 4.593 4.550 -0.074 0.000 0.270 85 Y C 0.938 176.857 175.900 0.031 0.000 1.152 85 Y CA 0.104 58.233 58.100 0.049 0.000 1.292 85 Y CB -0.337 38.149 38.460 0.043 0.000 1.070 85 Y HN 0.083 nan 8.280 nan 0.000 0.528 86 N N 1.184 119.967 118.700 0.138 0.000 2.756 86 N HA -0.220 4.476 4.740 -0.073 0.000 0.248 86 N C -0.849 174.715 175.510 0.089 0.000 1.062 86 N CA 0.344 53.447 53.050 0.087 0.000 0.696 86 N CB -0.782 37.748 38.487 0.072 0.000 0.946 86 N HN 0.415 nan 8.380 nan 0.000 0.548 87 Q N 0.002 119.851 119.800 0.082 0.000 2.259 87 Q HA 0.403 4.699 4.340 -0.073 0.000 0.249 87 Q C 0.017 176.051 176.000 0.057 0.000 0.914 87 Q CA -0.528 55.312 55.803 0.062 0.000 0.904 87 Q CB 0.997 29.732 28.738 -0.006 0.000 1.213 87 Q HN 0.304 nan 8.270 nan 0.000 0.428 88 S N 1.382 117.126 115.700 0.074 0.000 2.558 88 S HA 0.113 4.539 4.470 -0.073 0.000 0.287 88 S C 0.057 174.708 174.600 0.085 0.000 1.321 88 S CA -0.397 57.844 58.200 0.069 0.000 1.048 88 S CB 0.531 63.771 63.200 0.067 0.000 0.844 88 S HN 0.686 nan 8.310 nan 0.000 0.512 89 A N 1.716 124.572 122.820 0.060 0.000 2.327 89 A HA 0.598 4.874 4.320 -0.073 0.000 0.255 89 A C 1.538 179.161 177.584 0.064 0.000 1.099 89 A CA 0.032 52.105 52.037 0.060 0.000 0.801 89 A CB -0.790 18.230 19.000 0.032 0.000 1.062 89 A HN 1.930 nan 8.150 nan 0.000 0.496 90 G N -1.202 107.631 108.800 0.056 0.000 2.176 90 G HA2 0.064 3.980 3.960 -0.073 0.000 0.253 90 G HA3 0.064 3.980 3.960 -0.073 0.000 0.253 90 G C 0.768 175.680 174.900 0.019 0.000 0.979 90 G CA 0.619 45.733 45.100 0.023 0.000 0.641 90 G HN 1.910 nan 8.290 nan 0.000 0.530 91 G N -0.603 108.229 108.800 0.054 0.000 2.491 91 G HA2 0.660 4.576 3.960 -0.073 0.000 0.327 91 G HA3 0.660 4.576 3.960 -0.073 0.000 0.327 91 G C -0.040 174.786 174.900 -0.124 0.000 1.189 91 G CA 0.666 45.735 45.100 -0.051 0.000 0.956 91 G HN 1.134 nan 8.290 nan 0.000 0.491 92 S N -0.559 114.984 115.700 -0.261 0.000 2.525 92 S HA 0.573 4.999 4.470 -0.073 0.000 0.278 92 S C -0.551 173.729 174.600 -0.533 0.000 1.234 92 S CA -0.705 57.359 58.200 -0.226 0.000 1.058 92 S CB 0.279 63.408 63.200 -0.118 0.000 0.983 92 S HN 0.560 nan 8.310 nan 0.000 0.495 93 H N 1.290 120.338 119.070 -0.036 0.000 2.946 93 H HA 0.525 5.036 4.556 -0.074 0.000 0.365 93 H C -0.459 174.810 175.328 -0.098 0.000 1.197 93 H CA -0.619 55.353 56.048 -0.125 0.000 1.131 93 H CB 1.833 31.541 29.762 -0.091 0.000 1.849 93 H HN 0.739 nan 8.280 nan 0.000 0.555 94 T N -0.405 114.097 114.554 -0.085 0.000 2.886 94 T HA 0.655 4.962 4.350 -0.073 0.000 0.292 94 T C -0.263 174.451 174.700 0.024 0.000 1.012 94 T CA -0.781 61.308 62.100 -0.018 0.000 0.982 94 T CB 0.955 69.798 68.868 -0.043 0.000 1.018 94 T HN 0.364 nan 8.240 nan 0.000 0.451 95 I N 2.147 122.789 120.570 0.120 0.000 2.441 95 I HA 0.444 4.571 4.170 -0.073 0.000 0.295 95 I C -0.141 176.051 176.117 0.125 0.000 0.994 95 I CA -0.879 60.512 61.300 0.152 0.000 1.144 95 I CB 2.074 40.172 38.000 0.162 0.000 1.314 95 I HN 0.628 nan 8.210 nan 0.000 0.445 96 Q N 5.663 125.539 119.800 0.127 0.000 2.372 96 Q HA 0.628 4.924 4.340 -0.073 0.000 0.273 96 Q C -1.246 174.839 176.000 0.142 0.000 1.078 96 Q CA -0.931 54.949 55.803 0.128 0.000 0.806 96 Q CB 3.221 32.032 28.738 0.122 0.000 1.332 96 Q HN 0.513 nan 8.270 nan 0.000 0.435 97 R N 1.643 122.224 120.500 0.135 0.000 2.686 97 R HA 0.636 4.932 4.340 -0.073 0.000 0.283 97 R C -1.030 175.298 176.300 0.048 0.000 0.978 97 R CA -0.631 55.548 56.100 0.132 0.000 0.897 97 R CB 1.992 32.388 30.300 0.161 0.000 1.192 97 R HN 0.488 nan 8.270 nan 0.000 0.457 98 M N 2.297 121.887 119.600 -0.015 0.000 2.326 98 M HA 0.498 4.934 4.480 -0.073 0.000 0.306 98 M C -0.635 175.664 176.300 -0.002 0.000 1.054 98 M CA -0.590 54.577 55.300 -0.221 0.000 0.922 98 M CB 2.772 35.093 32.600 -0.466 0.000 1.632 98 M HN 0.423 nan 8.290 nan 0.000 0.436 99 R N 1.535 122.083 120.500 0.080 0.000 2.604 99 R HA 0.877 5.173 4.340 -0.073 0.000 0.281 99 R C -1.210 175.299 176.300 0.348 0.000 1.020 99 R CA -0.383 55.870 56.100 0.254 0.000 0.899 99 R CB 2.386 32.846 30.300 0.266 0.000 1.205 99 R HN 0.931 nan 8.270 nan 0.000 0.450 100 G N 1.137 110.187 108.800 0.416 0.000 2.349 100 G HA2 0.381 4.297 3.960 -0.073 0.000 0.294 100 G HA3 0.381 4.297 3.960 -0.073 0.000 0.294 100 G C -1.526 173.597 174.900 0.372 0.000 1.380 100 G CA -0.369 44.984 45.100 0.423 0.000 0.811 100 G HN 0.910 nan 8.290 nan 0.000 0.519 101 c N -1.092 117.677 118.600 0.282 0.000 2.634 101 c HA 0.907 5.433 4.570 -0.073 0.000 0.313 101 c C -0.449 173.756 174.090 0.191 0.000 1.198 101 c CA -0.991 55.439 56.329 0.169 0.000 1.605 101 c CB 1.414 43.967 42.510 0.072 0.000 2.196 101 c HN 0.990 nan 8.230 nan 0.000 0.486 102 E N 1.520 121.800 120.200 0.133 0.000 2.176 102 E HA 0.669 4.976 4.350 -0.073 0.000 0.267 102 E C -1.476 175.170 176.600 0.076 0.000 0.893 102 E CA -0.414 56.069 56.400 0.138 0.000 0.761 102 E CB 1.791 31.591 29.700 0.166 0.000 1.133 102 E HN 0.710 nan 8.360 nan 0.000 0.409 103 V N 3.396 123.362 119.914 0.088 0.000 2.540 103 V HA 0.499 4.575 4.120 -0.073 0.000 0.302 103 V C 0.776 176.901 176.094 0.052 0.000 1.035 103 V CA -0.710 61.626 62.300 0.060 0.000 0.873 103 V CB 1.605 33.467 31.823 0.066 0.000 0.992 103 V HN 0.807 nan 8.190 nan 0.000 0.428 104 G N 1.943 110.757 108.800 0.023 0.000 2.636 104 G HA2 0.296 4.213 3.960 -0.073 0.000 0.246 104 G HA3 0.296 4.213 3.960 -0.073 0.000 0.246 104 G C 1.099 176.014 174.900 0.026 0.000 1.216 104 G CA 0.303 45.409 45.100 0.009 0.000 0.854 104 G HN 1.050 nan 8.290 nan 0.000 0.572 105 S N -0.751 114.959 115.700 0.016 0.000 2.584 105 S HA -0.128 4.299 4.470 -0.073 0.000 0.240 105 S C 1.261 175.873 174.600 0.021 0.000 0.975 105 S CA 1.329 59.550 58.200 0.035 0.000 0.949 105 S CB -0.075 63.136 63.200 0.019 0.000 0.761 105 S HN 0.691 nan 8.310 nan 0.000 0.536 106 D N -0.006 120.400 120.400 0.009 0.000 2.340 106 D HA 0.245 4.841 4.640 -0.073 0.000 0.217 106 D C 1.352 177.651 176.300 -0.002 0.000 1.081 106 D CA 0.400 54.400 54.000 0.000 0.000 0.842 106 D CB -0.614 40.182 40.800 -0.006 0.000 0.934 106 D HN 0.479 nan 8.370 nan 0.000 0.511 107 G N 0.345 109.149 108.800 0.006 0.000 2.162 107 G HA2 -0.348 3.569 3.960 -0.073 0.000 0.260 107 G HA3 -0.348 3.569 3.960 -0.073 0.000 0.260 107 G C 0.369 175.266 174.900 -0.006 0.000 0.976 107 G CA 0.193 45.292 45.100 -0.001 0.000 0.655 107 G HN 0.572 nan 8.290 nan 0.000 0.533 108 R N -0.534 119.963 120.500 -0.005 0.000 2.500 108 R HA 0.706 5.003 4.340 -0.073 0.000 0.277 108 R C 0.291 176.586 176.300 -0.008 0.000 1.026 108 R CA -0.909 55.184 56.100 -0.011 0.000 1.058 108 R CB 0.518 30.810 30.300 -0.013 0.000 1.078 108 R HN 0.279 nan 8.270 nan 0.000 0.509 109 L N 4.529 125.742 121.223 -0.017 0.000 2.433 109 L HA 0.144 4.441 4.340 -0.073 0.000 0.275 109 L C 0.145 176.999 176.870 -0.027 0.000 1.128 109 L CA 0.675 55.503 54.840 -0.020 0.000 0.875 109 L CB 0.403 42.442 42.059 -0.032 0.000 1.171 109 L HN 0.803 nan 8.230 nan 0.000 0.463 110 L N 4.035 125.245 121.223 -0.021 0.000 2.168 110 L HA 0.227 4.523 4.340 -0.073 0.000 0.203 110 L C 0.894 177.725 176.870 -0.064 0.000 1.078 110 L CA 0.391 55.213 54.840 -0.030 0.000 0.780 110 L CB 0.027 42.080 42.059 -0.011 0.000 0.939 110 L HN 0.610 nan 8.230 nan 0.000 0.451 111 R N -1.117 119.330 120.500 -0.090 0.000 2.561 111 R HA 0.420 4.717 4.340 -0.073 0.000 0.266 111 R C -1.039 175.096 176.300 -0.275 0.000 1.091 111 R CA -0.369 55.601 56.100 -0.216 0.000 0.927 111 R CB 1.906 32.019 30.300 -0.312 0.000 1.240 111 R HN 0.044 nan 8.270 nan 0.000 0.449 112 G N 2.255 110.876 108.800 -0.299 0.000 2.388 112 G HA2 0.535 4.451 3.960 -0.073 0.000 0.330 112 G HA3 0.535 4.451 3.960 -0.073 0.000 0.330 112 G C -1.484 173.205 174.900 -0.352 0.000 1.142 112 G CA -0.208 44.765 45.100 -0.212 0.000 0.908 112 G HN 0.399 nan 8.290 nan 0.000 0.473 113 Y N 0.410 120.769 120.300 0.099 0.000 2.409 113 Y HA 0.563 5.068 4.550 -0.075 0.000 0.343 113 Y C 0.304 176.294 175.900 0.150 0.000 0.973 113 Y CA -0.772 57.392 58.100 0.107 0.000 1.064 113 Y CB 2.677 41.190 38.460 0.087 0.000 1.207 113 Y HN 0.237 nan 8.280 nan 0.000 0.452 114 Q N 4.210 124.220 119.800 0.351 0.000 2.406 114 Q HA 0.256 4.552 4.340 -0.073 0.000 0.244 114 Q C -1.670 174.577 176.000 0.412 0.000 0.884 114 Q CA -0.535 55.482 55.803 0.357 0.000 0.813 114 Q CB 2.322 31.292 28.738 0.386 0.000 1.368 114 Q HN 0.937 nan 8.270 nan 0.000 0.439 115 Q N 0.207 120.207 119.800 0.333 0.000 2.482 115 Q HA 0.838 5.135 4.340 -0.073 0.000 0.286 115 Q C -1.153 175.011 176.000 0.275 0.000 1.007 115 Q CA -0.982 55.012 55.803 0.320 0.000 0.801 115 Q CB 2.084 30.971 28.738 0.249 0.000 1.455 115 Q HN 0.181 nan 8.270 nan 0.000 0.398 116 V N 0.078 120.172 119.914 0.299 0.000 2.789 116 V HA 0.900 4.976 4.120 -0.073 0.000 0.311 116 V C -1.018 175.250 176.094 0.288 0.000 1.073 116 V CA -0.600 61.873 62.300 0.289 0.000 0.921 116 V CB 1.751 33.787 31.823 0.355 0.000 1.009 116 V HN 0.958 nan 8.190 nan 0.000 0.426 117 A N 3.122 126.078 122.820 0.227 0.000 2.386 117 A HA 0.842 5.118 4.320 -0.073 0.000 0.311 117 A C -1.844 175.867 177.584 0.212 0.000 1.068 117 A CA -0.547 51.626 52.037 0.227 0.000 0.743 117 A CB 1.447 20.540 19.000 0.156 0.000 1.258 117 A HN 0.894 nan 8.150 nan 0.000 0.429 118 Y N 1.476 121.819 120.300 0.072 0.000 2.335 118 Y HA 0.414 4.920 4.550 -0.074 0.000 0.338 118 Y C -0.079 175.821 175.900 -0.001 0.000 0.977 118 Y CA -0.677 57.412 58.100 -0.018 0.000 1.114 118 Y CB 1.049 39.459 38.460 -0.084 0.000 1.182 118 Y HN 0.895 nan 8.280 nan 0.000 0.463 119 D N 4.497 124.572 120.400 -0.543 0.000 2.751 119 D HA -0.195 4.401 4.640 -0.073 0.000 0.233 119 D C 1.133 177.341 176.300 -0.153 0.000 1.149 119 D CA 1.931 55.691 54.000 -0.400 0.000 0.682 119 D CB -1.159 39.345 40.800 -0.493 0.000 1.068 119 D HN 1.228 nan 8.370 nan 0.000 0.429 120 G N -1.014 107.748 108.800 -0.064 0.000 2.176 120 G HA2 -0.332 3.584 3.960 -0.073 0.000 0.253 120 G HA3 -0.332 3.584 3.960 -0.073 0.000 0.253 120 G C 0.201 175.121 174.900 0.034 0.000 0.979 120 G CA 0.375 45.472 45.100 -0.004 0.000 0.641 120 G HN 0.431 nan 8.290 nan 0.000 0.530 121 R N 0.521 121.057 120.500 0.060 0.000 2.803 121 R HA 0.493 4.789 4.340 -0.073 0.000 0.276 121 R C -0.834 175.565 176.300 0.165 0.000 0.978 121 R CA -1.132 55.026 56.100 0.097 0.000 0.939 121 R CB 0.633 30.987 30.300 0.090 0.000 1.179 121 R HN 0.099 nan 8.270 nan 0.000 0.472 122 D N 1.309 121.800 120.400 0.152 0.000 2.525 122 D HA -0.088 4.508 4.640 -0.073 0.000 0.235 122 D C 0.309 176.761 176.300 0.253 0.000 1.137 122 D CA 0.671 54.779 54.000 0.180 0.000 0.868 122 D CB 0.462 41.341 40.800 0.132 0.000 1.180 122 D HN 0.497 nan 8.370 nan 0.000 0.465 123 Y N 2.670 123.048 120.300 0.131 0.000 2.740 123 Y HA 0.399 4.905 4.550 -0.073 0.000 0.257 123 Y C 0.088 176.027 175.900 0.065 0.000 1.064 123 Y CA 0.025 58.199 58.100 0.122 0.000 1.351 123 Y CB 0.624 39.169 38.460 0.141 0.000 1.439 123 Y HN 0.422 nan 8.280 nan 0.000 0.488 124 I N 0.616 121.255 120.570 0.115 0.000 2.841 124 I HA 0.667 4.793 4.170 -0.073 0.000 0.298 124 I C -1.882 174.399 176.117 0.272 0.000 1.304 124 I CA -0.978 60.346 61.300 0.039 0.000 1.019 124 I CB 2.121 39.986 38.000 -0.225 0.000 1.282 124 I HN 0.178 nan 8.210 nan 0.000 0.432 125 A N 5.814 128.859 122.820 0.375 0.000 2.520 125 A HA 0.666 4.942 4.320 -0.073 0.000 0.298 125 A C -1.894 176.045 177.584 0.592 0.000 1.051 125 A CA -0.515 51.792 52.037 0.450 0.000 0.690 125 A CB 1.658 20.827 19.000 0.282 0.000 1.281 125 A HN 0.648 nan 8.150 nan 0.000 0.402 126 L N 2.129 123.652 121.223 0.501 0.000 2.319 126 L HA 0.333 4.629 4.340 -0.073 0.000 0.280 126 L C 0.050 176.897 176.870 -0.037 0.000 1.099 126 L CA -0.118 54.703 54.840 -0.031 0.000 0.828 126 L CB 0.160 42.105 42.059 -0.190 0.000 1.150 126 L HN 0.705 nan 8.230 nan 0.000 0.442 127 N N 3.277 121.900 118.700 -0.129 0.000 2.399 127 N HA -0.001 4.695 4.740 -0.073 0.000 0.250 127 N C 0.791 176.241 175.510 -0.100 0.000 1.272 127 N CA -0.174 52.834 53.050 -0.069 0.000 0.928 127 N CB 0.431 38.877 38.487 -0.069 0.000 1.158 127 N HN 0.663 nan 8.380 nan 0.000 0.463 128 E N 0.203 120.360 120.200 -0.071 0.000 2.171 128 E HA -0.230 4.076 4.350 -0.073 0.000 0.197 128 E C 0.523 177.063 176.600 -0.100 0.000 0.997 128 E CA 1.200 57.546 56.400 -0.091 0.000 0.810 128 E CB 0.051 29.711 29.700 -0.066 0.000 0.738 128 E HN 0.557 nan 8.360 nan 0.000 0.467 129 D N 0.035 120.377 120.400 -0.096 0.000 2.310 129 D HA -0.191 4.406 4.640 -0.073 0.000 0.212 129 D C 1.093 177.323 176.300 -0.117 0.000 0.965 129 D CA 0.480 54.424 54.000 -0.093 0.000 0.879 129 D CB -0.354 40.396 40.800 -0.083 0.000 0.921 129 D HN 0.293 nan 8.370 nan 0.000 0.510 130 L N -1.665 119.462 121.223 -0.160 0.000 4.089 130 L HA -0.259 4.037 4.340 -0.073 0.000 0.408 130 L C 0.842 177.579 176.870 -0.221 0.000 1.184 130 L CA 0.747 55.474 54.840 -0.187 0.000 0.947 130 L CB -1.846 40.142 42.059 -0.118 0.000 2.066 130 L HN 0.177 nan 8.230 nan 0.000 0.851 131 K N -1.308 118.935 120.400 -0.262 0.000 2.585 131 K HA 0.183 4.460 4.320 -0.073 0.000 0.210 131 K C 0.694 177.108 176.600 -0.311 0.000 1.504 131 K CA 0.874 57.024 56.287 -0.228 0.000 1.029 131 K CB 1.338 33.765 32.500 -0.123 0.000 1.332 131 K HN 0.438 nan 8.250 nan 0.000 0.569 132 T N -1.743 112.591 114.554 -0.367 0.000 2.916 132 T HA 0.563 4.869 4.350 -0.073 0.000 0.292 132 T C -1.079 173.353 174.700 -0.446 0.000 1.055 132 T CA -0.807 61.102 62.100 -0.318 0.000 1.009 132 T CB 1.335 70.142 68.868 -0.101 0.000 1.118 132 T HN 0.093 nan 8.240 nan 0.000 0.497 133 W N 0.296 121.645 121.300 0.081 0.000 2.578 133 W HA 0.588 5.202 4.660 -0.076 0.000 0.346 133 W C -0.135 176.412 176.519 0.046 0.000 1.075 133 W CA -0.772 56.628 57.345 0.092 0.000 1.233 133 W CB 1.869 31.401 29.460 0.120 0.000 1.358 133 W HN 0.569 nan 8.180 nan 0.000 0.574 134 T N 2.383 117.127 114.554 0.317 0.000 2.842 134 T HA 0.554 4.860 4.350 -0.073 0.000 0.308 134 T C -0.316 174.451 174.700 0.111 0.000 1.041 134 T CA -0.489 61.710 62.100 0.164 0.000 0.964 134 T CB 0.510 69.453 68.868 0.124 0.000 0.972 134 T HN 0.486 nan 8.240 nan 0.000 0.460 135 A N 2.281 125.114 122.820 0.021 0.000 2.320 135 A HA 0.708 4.984 4.320 -0.073 0.000 0.287 135 A C 1.395 178.924 177.584 -0.092 0.000 1.181 135 A CA -0.503 51.463 52.037 -0.119 0.000 0.831 135 A CB 0.331 19.214 19.000 -0.194 0.000 1.102 135 A HN 0.953 nan 8.150 nan 0.000 0.513 136 A N 2.209 124.964 122.820 -0.108 0.000 2.119 136 A HA 0.329 4.605 4.320 -0.073 0.000 0.216 136 A C 0.593 178.161 177.584 -0.027 0.000 1.152 136 A CA 1.517 53.538 52.037 -0.027 0.000 0.708 136 A CB -0.405 18.614 19.000 0.033 0.000 0.805 136 A HN 0.994 nan 8.150 nan 0.000 0.460 137 D N -4.752 115.594 120.400 -0.090 0.000 2.713 137 D HA 0.243 4.839 4.640 -0.073 0.000 0.306 137 D C 0.682 176.901 176.300 -0.135 0.000 1.299 137 D CA -0.682 53.285 54.000 -0.055 0.000 0.823 137 D CB -0.229 40.607 40.800 0.060 0.000 1.353 137 D HN -0.175 nan 8.370 nan 0.000 0.447 138 M N 0.244 119.779 119.600 -0.108 0.000 2.110 138 M HA -0.200 4.236 4.480 -0.073 0.000 0.257 138 M C 2.163 178.292 176.300 -0.286 0.000 1.071 138 M CA 2.685 57.885 55.300 -0.167 0.000 1.096 138 M CB -1.467 31.057 32.600 -0.126 0.000 1.300 138 M HN 0.715 nan 8.290 nan 0.000 0.411 139 A N 0.205 122.816 122.820 -0.349 0.000 1.892 139 A HA -0.109 4.167 4.320 -0.073 0.000 0.218 139 A C 2.387 179.686 177.584 -0.475 0.000 1.188 139 A CA 2.601 54.326 52.037 -0.519 0.000 0.631 139 A CB -1.054 17.438 19.000 -0.847 0.000 0.822 139 A HN 0.581 nan 8.150 nan 0.000 0.447 140 A N -1.182 121.314 122.820 -0.540 0.000 2.019 140 A HA 0.055 4.331 4.320 -0.073 0.000 0.219 140 A C 1.901 179.159 177.584 -0.544 0.000 1.164 140 A CA 1.510 53.021 52.037 -0.877 0.000 0.644 140 A CB -0.443 17.901 19.000 -1.094 0.000 0.805 140 A HN 0.393 nan 8.150 nan 0.000 0.449 141 L N -0.229 120.765 121.223 -0.382 0.000 2.191 141 L HA -0.121 4.175 4.340 -0.073 0.000 0.212 141 L C 2.232 178.932 176.870 -0.283 0.000 1.103 141 L CA 1.329 56.004 54.840 -0.275 0.000 0.769 141 L CB -0.669 41.266 42.059 -0.207 0.000 0.908 141 L HN 0.431 nan 8.230 nan 0.000 0.438 142 I N -1.644 118.684 120.570 -0.403 0.000 2.252 142 I HA -0.246 3.880 4.170 -0.073 0.000 0.245 142 I C 2.160 178.093 176.117 -0.305 0.000 1.102 142 I CA 1.258 62.318 61.300 -0.400 0.000 1.385 142 I CB -0.634 36.913 38.000 -0.755 0.000 1.064 142 I HN 0.168 nan 8.210 nan 0.000 0.414 143 T N 0.490 114.811 114.554 -0.388 0.000 2.821 143 T HA -0.180 4.126 4.350 -0.073 0.000 0.267 143 T C 1.908 176.215 174.700 -0.656 0.000 1.046 143 T CA 1.184 62.964 62.100 -0.533 0.000 1.139 143 T CB -0.142 68.351 68.868 -0.624 0.000 0.871 143 T HN 0.276 nan 8.240 nan 0.000 0.454 144 K N 0.238 120.347 120.400 -0.485 0.000 2.032 144 K HA -0.248 4.028 4.320 -0.073 0.000 0.209 144 K C 2.283 178.841 176.600 -0.069 0.000 1.048 144 K CA 1.771 57.876 56.287 -0.304 0.000 0.927 144 K CB -0.201 32.215 32.500 -0.140 0.000 0.712 144 K HN 0.391 nan 8.250 nan 0.000 0.441 145 H N 0.773 119.767 119.070 -0.127 0.000 2.321 145 H HA -0.034 4.479 4.556 -0.071 0.000 0.300 145 H C 1.648 176.980 175.328 0.006 0.000 1.087 145 H CA 2.086 58.109 56.048 -0.041 0.000 1.319 145 H CB 0.156 29.878 29.762 -0.067 0.000 1.379 145 H HN 0.136 nan 8.280 nan 0.000 0.501 146 K N -0.660 119.677 120.400 -0.105 0.000 2.074 146 K HA -0.203 4.073 4.320 -0.073 0.000 0.209 146 K C 2.040 178.699 176.600 0.098 0.000 1.048 146 K CA 1.533 57.787 56.287 -0.056 0.000 0.926 146 K CB -0.282 32.242 32.500 0.041 0.000 0.713 146 K HN 0.393 nan 8.250 nan 0.000 0.444 147 W N 1.642 122.836 121.300 -0.176 0.000 2.436 147 W HA -0.022 4.600 4.660 -0.064 0.000 0.284 147 W C 1.856 178.369 176.519 -0.010 0.000 1.225 147 W CA 0.419 57.663 57.345 -0.168 0.000 1.271 147 W CB -0.511 28.668 29.460 -0.468 0.000 1.114 147 W HN 0.198 nan 8.180 nan 0.000 0.559 148 E N -0.291 120.048 120.200 0.232 0.000 2.047 148 E HA -0.223 4.084 4.350 -0.073 0.000 0.191 148 E C 2.048 178.701 176.600 0.088 0.000 0.987 148 E CA 1.235 57.768 56.400 0.220 0.000 0.799 148 E CB -0.367 29.452 29.700 0.198 0.000 0.752 148 E HN 0.319 nan 8.360 nan 0.000 0.449 149 Q N -0.192 119.584 119.800 -0.041 0.000 2.170 149 Q HA -0.096 4.200 4.340 -0.073 0.000 0.203 149 Q C 1.874 177.864 176.000 -0.017 0.000 0.976 149 Q CA 1.184 56.938 55.803 -0.082 0.000 0.858 149 Q CB -0.014 28.583 28.738 -0.235 0.000 0.907 149 Q HN 0.187 nan 8.270 nan 0.000 0.433 150 A N -0.082 122.746 122.820 0.014 0.000 2.238 150 A HA 0.253 4.530 4.320 -0.073 0.000 0.208 150 A C 1.295 178.890 177.584 0.020 0.000 1.177 150 A CA 0.658 52.703 52.037 0.013 0.000 0.804 150 A CB -0.343 18.665 19.000 0.012 0.000 0.823 150 A HN 0.426 nan 8.150 nan 0.000 0.482 151 G N -1.124 107.708 108.800 0.055 0.000 2.305 151 G HA2 -0.111 3.805 3.960 -0.073 0.000 0.287 151 G HA3 -0.111 3.805 3.960 -0.073 0.000 0.287 151 G C 1.006 175.948 174.900 0.071 0.000 1.036 151 G CA 0.790 45.931 45.100 0.069 0.000 0.887 151 G HN 1.319 nan 8.290 nan 0.000 0.505 152 A N -0.056 122.820 122.820 0.093 0.000 1.877 152 A HA 0.294 4.570 4.320 -0.073 0.000 0.216 152 A C 2.881 180.568 177.584 0.172 0.000 1.186 152 A CA 2.454 54.509 52.037 0.030 0.000 0.620 152 A CB -0.839 18.027 19.000 -0.223 0.000 0.822 152 A HN 1.890 nan 8.150 nan 0.000 0.443 153 A N -0.107 122.916 122.820 0.339 0.000 1.948 153 A HA -0.199 4.078 4.320 -0.073 0.000 0.220 153 A C 1.855 179.458 177.584 0.032 0.000 1.177 153 A CA 2.171 54.294 52.037 0.144 0.000 0.636 153 A CB -0.486 18.473 19.000 -0.068 0.000 0.815 153 A HN 0.535 nan 8.150 nan 0.000 0.449 154 E N -0.360 119.867 120.200 0.045 0.000 2.072 154 E HA -0.068 4.238 4.350 -0.073 0.000 0.190 154 E C 2.150 178.769 176.600 0.032 0.000 0.982 154 E CA 0.938 57.352 56.400 0.023 0.000 0.803 154 E CB -0.334 29.379 29.700 0.022 0.000 0.755 154 E HN 0.552 nan 8.360 nan 0.000 0.453 155 R N 0.763 121.281 120.500 0.031 0.000 2.112 155 R HA -0.187 4.109 4.340 -0.073 0.000 0.242 155 R C 1.671 178.007 176.300 0.059 0.000 1.137 155 R CA 1.805 57.920 56.100 0.025 0.000 0.944 155 R CB -0.354 29.934 30.300 -0.020 0.000 0.857 155 R HN 0.254 nan 8.270 nan 0.000 0.435 156 D N -0.423 120.015 120.400 0.064 0.000 2.097 156 D HA -0.169 4.427 4.640 -0.073 0.000 0.195 156 D C 1.882 178.262 176.300 0.134 0.000 0.989 156 D CA 0.953 55.023 54.000 0.117 0.000 0.827 156 D CB -0.268 40.606 40.800 0.123 0.000 0.966 156 D HN 0.193 nan 8.370 nan 0.000 0.456 157 R N 0.837 121.370 120.500 0.055 0.000 2.094 157 R HA -0.193 4.104 4.340 -0.073 0.000 0.239 157 R C 2.199 178.530 176.300 0.051 0.000 1.137 157 R CA 1.840 57.955 56.100 0.026 0.000 0.943 157 R CB -0.261 30.031 30.300 -0.013 0.000 0.850 157 R HN 0.113 nan 8.270 nan 0.000 0.433 158 A N 0.138 122.997 122.820 0.065 0.000 1.873 158 A HA -0.264 4.012 4.320 -0.073 0.000 0.218 158 A C 2.089 179.736 177.584 0.106 0.000 1.193 158 A CA 1.686 53.765 52.037 0.070 0.000 0.629 158 A CB -1.149 17.892 19.000 0.068 0.000 0.826 158 A HN 0.673 nan 8.150 nan 0.000 0.447 159 Y N 0.479 120.798 120.300 0.032 0.000 2.128 159 Y HA -0.197 4.317 4.550 -0.060 0.000 0.284 159 Y C 1.961 177.908 175.900 0.077 0.000 1.154 159 Y CA 2.061 60.194 58.100 0.055 0.000 1.149 159 Y CB -0.421 38.065 38.460 0.042 0.000 0.976 159 Y HN 0.211 nan 8.280 nan 0.000 0.505 160 L N -0.099 121.127 121.223 0.004 0.000 2.093 160 L HA -0.167 4.130 4.340 -0.073 0.000 0.208 160 L C 2.271 179.082 176.870 -0.099 0.000 1.085 160 L CA 1.734 56.516 54.840 -0.097 0.000 0.755 160 L CB -0.435 41.656 42.059 0.053 0.000 0.904 160 L HN 0.254 nan 8.230 nan 0.000 0.435 161 E N -0.678 119.492 120.200 -0.050 0.000 2.299 161 E HA -0.018 4.289 4.350 -0.073 0.000 0.193 161 E C 1.694 178.268 176.600 -0.043 0.000 0.998 161 E CA 0.585 56.960 56.400 -0.041 0.000 0.851 161 E CB 0.172 29.857 29.700 -0.024 0.000 0.795 161 E HN 0.525 nan 8.360 nan 0.000 0.492 162 G N 0.729 109.502 108.800 -0.044 0.000 2.583 162 G HA2 0.206 4.122 3.960 -0.073 0.000 0.214 162 G HA3 0.206 4.122 3.960 -0.073 0.000 0.214 162 G C 1.450 176.334 174.900 -0.027 0.000 2.072 162 G CA 0.353 45.439 45.100 -0.023 0.000 0.745 162 G HN 0.215 nan 8.290 nan 0.000 0.762 163 A N -0.139 122.693 122.820 0.021 0.000 1.915 163 A HA -0.231 4.046 4.320 -0.073 0.000 0.220 163 A C 2.569 180.210 177.584 0.094 0.000 1.198 163 A CA 2.465 54.590 52.037 0.147 0.000 0.647 163 A CB -1.393 17.769 19.000 0.270 0.000 0.825 163 A HN 0.676 nan 8.150 nan 0.000 0.456 164 c N -1.203 117.226 118.600 -0.285 0.000 2.413 164 c HA -0.094 4.433 4.570 -0.073 0.000 0.276 164 c C 2.733 176.831 174.090 0.014 0.000 1.236 164 c CA 1.438 57.630 56.329 -0.229 0.000 1.735 164 c CB -1.438 40.785 42.510 -0.477 0.000 2.031 164 c HN 0.447 nan 8.230 nan 0.000 0.474 165 V N 0.715 120.610 119.914 -0.032 0.000 2.295 165 V HA -0.207 3.869 4.120 -0.073 0.000 0.246 165 V C 2.371 178.444 176.094 -0.035 0.000 1.049 165 V CA 2.505 64.798 62.300 -0.012 0.000 1.024 165 V CB -0.815 30.990 31.823 -0.031 0.000 0.648 165 V HN 0.613 nan 8.190 nan 0.000 0.447 166 E N -1.224 118.939 120.200 -0.062 0.000 2.110 166 E HA -0.245 4.061 4.350 -0.073 0.000 0.193 166 E C 1.997 178.406 176.600 -0.319 0.000 0.988 166 E CA 1.730 58.015 56.400 -0.191 0.000 0.804 166 E CB -0.208 29.354 29.700 -0.231 0.000 0.745 166 E HN 0.732 nan 8.360 nan 0.000 0.458 167 W N 0.370 121.560 121.300 -0.183 0.000 2.476 167 W HA 0.004 4.632 4.660 -0.055 0.000 0.281 167 W C 2.012 178.186 176.519 -0.575 0.000 1.230 167 W CA -0.133 56.962 57.345 -0.416 0.000 1.287 167 W CB -0.307 28.988 29.460 -0.275 0.000 1.108 167 W HN 0.091 nan 8.180 nan 0.000 0.567 168 L N 1.412 122.646 121.223 0.018 0.000 2.021 168 L HA -0.236 4.060 4.340 -0.073 0.000 0.215 168 L C 2.514 179.341 176.870 -0.071 0.000 1.074 168 L CA 2.058 56.942 54.840 0.073 0.000 0.760 168 L CB -1.011 41.107 42.059 0.099 0.000 0.889 168 L HN 0.029 nan 8.230 nan 0.000 0.433 169 R N -1.225 119.192 120.500 -0.138 0.000 2.073 169 R HA -0.149 4.148 4.340 -0.073 0.000 0.234 169 R C 2.429 178.605 176.300 -0.207 0.000 1.134 169 R CA 1.083 57.083 56.100 -0.167 0.000 0.952 169 R CB -0.171 30.031 30.300 -0.165 0.000 0.850 169 R HN 0.261 nan 8.270 nan 0.000 0.433 170 R N -0.112 120.202 120.500 -0.311 0.000 2.094 170 R HA -0.191 4.105 4.340 -0.073 0.000 0.239 170 R C 2.229 178.468 176.300 -0.102 0.000 1.137 170 R CA 1.802 57.732 56.100 -0.284 0.000 0.943 170 R CB -1.067 28.958 30.300 -0.460 0.000 0.850 170 R HN 0.354 nan 8.270 nan 0.000 0.433 171 Y N 1.177 121.489 120.300 0.019 0.000 2.097 171 Y HA -0.166 4.337 4.550 -0.078 0.000 0.282 171 Y C 2.568 178.278 175.900 -0.316 0.000 1.152 171 Y CA 0.719 58.798 58.100 -0.035 0.000 1.136 171 Y CB -1.212 37.200 38.460 -0.080 0.000 0.975 171 Y HN -0.036 nan 8.280 nan 0.000 0.498 172 L N 0.224 121.357 121.223 -0.149 0.000 1.963 172 L HA -0.315 3.982 4.340 -0.073 0.000 0.220 172 L C 2.535 179.241 176.870 -0.273 0.000 1.076 172 L CA 2.364 57.029 54.840 -0.291 0.000 0.772 172 L CB -0.971 40.909 42.059 -0.298 0.000 0.892 172 L HN 0.360 nan 8.230 nan 0.000 0.435 173 E N 0.258 120.347 120.200 -0.186 0.000 2.085 173 E HA -0.250 4.056 4.350 -0.073 0.000 0.194 173 E C 2.285 178.803 176.600 -0.138 0.000 0.994 173 E CA 1.239 57.551 56.400 -0.146 0.000 0.801 173 E CB -0.516 29.117 29.700 -0.111 0.000 0.743 173 E HN 0.472 nan 8.360 nan 0.000 0.453 174 L N 1.019 122.180 121.223 -0.103 0.000 1.944 174 L HA -0.120 4.177 4.340 -0.073 0.000 0.218 174 L C 2.273 179.015 176.870 -0.214 0.000 1.075 174 L CA 1.576 56.406 54.840 -0.017 0.000 0.767 174 L CB -0.761 41.451 42.059 0.255 0.000 0.890 174 L HN 0.356 nan 8.230 nan 0.000 0.434 175 G N -0.734 107.566 108.800 -0.832 0.000 3.375 175 G HA2 -0.132 3.784 3.960 -0.073 0.000 0.247 175 G HA3 -0.132 3.784 3.960 -0.073 0.000 0.247 175 G C 0.967 175.460 174.900 -0.678 0.000 1.343 175 G CA -0.143 44.118 45.100 -1.399 0.000 1.368 175 G HN 0.276 nan 8.290 nan 0.000 0.549 176 N N 1.978 120.462 118.700 -0.360 0.000 2.018 176 N HA -0.210 4.486 4.740 -0.073 0.000 0.196 176 N C 2.589 178.003 175.510 -0.159 0.000 1.043 176 N CA 1.637 54.553 53.050 -0.222 0.000 0.856 176 N CB -0.340 38.068 38.487 -0.133 0.000 1.042 176 N HN 0.305 nan 8.380 nan 0.000 0.423 177 A N -0.329 122.424 122.820 -0.113 0.000 1.869 177 A HA -0.234 4.043 4.320 -0.073 0.000 0.218 177 A C 2.379 179.925 177.584 -0.064 0.000 1.203 177 A CA 3.431 55.432 52.037 -0.060 0.000 0.638 177 A CB -1.424 17.561 19.000 -0.027 0.000 0.831 177 A HN 0.659 nan 8.150 nan 0.000 0.450 178 T N -2.986 111.507 114.554 -0.101 0.000 3.044 178 T HA 0.215 4.521 4.350 -0.073 0.000 0.255 178 T C 1.787 176.431 174.700 -0.094 0.000 1.073 178 T CA 0.866 62.914 62.100 -0.087 0.000 1.125 178 T CB -0.346 68.505 68.868 -0.029 0.000 0.908 178 T HN 0.253 nan 8.240 nan 0.000 0.480 179 L N 0.311 121.451 121.223 -0.138 0.000 2.093 179 L HA 0.218 4.514 4.340 -0.073 0.000 0.208 179 L C 2.283 179.235 176.870 0.137 0.000 1.085 179 L CA 1.020 55.847 54.840 -0.022 0.000 0.755 179 L CB -0.344 41.597 42.059 -0.197 0.000 0.904 179 L HN 0.267 nan 8.230 nan 0.000 0.435 180 L N -0.260 121.002 121.223 0.065 0.000 2.607 180 L HA 0.105 4.401 4.340 -0.073 0.000 0.228 180 L C 1.247 178.215 176.870 0.164 0.000 1.123 180 L CA -0.261 54.656 54.840 0.127 0.000 0.890 180 L CB -0.339 41.748 42.059 0.047 0.000 1.103 180 L HN 0.314 nan 8.230 nan 0.000 0.468 181 R N -0.217 120.383 120.500 0.168 0.000 2.801 181 R HA 0.274 4.570 4.340 -0.073 0.000 0.273 181 R C -0.536 175.951 176.300 0.313 0.000 1.080 181 R CA -0.041 56.162 56.100 0.172 0.000 1.197 181 R CB 0.276 30.627 30.300 0.086 0.000 1.109 181 R HN -0.231 nan 8.270 nan 0.000 0.535 182 T N 0.840 115.552 114.554 0.263 0.000 2.879 182 T HA 0.232 4.538 4.350 -0.073 0.000 0.290 182 T C -1.552 173.326 174.700 0.297 0.000 0.993 182 T CA -0.767 61.527 62.100 0.323 0.000 0.975 182 T CB 1.240 70.241 68.868 0.221 0.000 0.981 182 T HN 0.543 nan 8.240 nan 0.000 0.439 183 D N 2.697 123.322 120.400 0.375 0.000 2.381 183 D HA 0.336 4.932 4.640 -0.073 0.000 0.235 183 D C 0.089 176.543 176.300 0.257 0.000 1.068 183 D CA -0.364 53.797 54.000 0.267 0.000 0.832 183 D CB 1.600 42.540 40.800 0.234 0.000 1.101 183 D HN 0.542 nan 8.370 nan 0.000 0.515 184 S N 2.202 118.011 115.700 0.182 0.000 2.580 184 S HA 0.459 4.885 4.470 -0.073 0.000 0.274 184 S C -2.291 172.344 174.600 0.058 0.000 1.329 184 S CA -1.221 57.042 58.200 0.106 0.000 1.036 184 S CB 1.114 64.394 63.200 0.132 0.000 0.919 184 S HN 0.232 nan 8.310 nan 0.000 0.515 185 P HA 0.229 nan 4.420 nan 0.000 0.268 185 P C -1.070 176.293 177.300 0.105 0.000 1.205 185 P CA -0.375 62.782 63.100 0.095 0.000 0.771 185 P CB 0.377 31.994 31.700 -0.139 0.000 0.858 186 K N 1.561 122.063 120.400 0.170 0.000 2.213 186 K HA 0.644 4.920 4.320 -0.073 0.000 0.270 186 K C -0.125 176.595 176.600 0.201 0.000 1.002 186 K CA -0.497 55.878 56.287 0.146 0.000 0.868 186 K CB 1.408 33.988 32.500 0.133 0.000 1.093 186 K HN 0.477 nan 8.250 nan 0.000 0.454 187 A N 3.165 126.085 122.820 0.167 0.000 2.356 187 A HA 0.707 4.983 4.320 -0.073 0.000 0.323 187 A C -1.083 176.661 177.584 0.267 0.000 1.119 187 A CA -0.599 51.550 52.037 0.186 0.000 0.790 187 A CB 0.782 19.819 19.000 0.062 0.000 1.273 187 A HN 0.929 nan 8.150 nan 0.000 0.452 188 H N -1.405 117.767 119.070 0.170 0.000 2.967 188 H HA 0.648 5.160 4.556 -0.073 0.000 0.318 188 H C -2.269 173.221 175.328 0.270 0.000 1.375 188 H CA -0.836 55.309 56.048 0.162 0.000 1.132 188 H CB 0.773 30.596 29.762 0.102 0.000 1.848 188 H HN 0.493 nan 8.280 nan 0.000 0.524 189 V N 2.101 122.210 119.914 0.324 0.000 2.495 189 V HA 0.380 4.456 4.120 -0.073 0.000 0.298 189 V C 0.554 176.906 176.094 0.431 0.000 1.031 189 V CA -0.176 62.343 62.300 0.365 0.000 0.871 189 V CB 1.529 33.625 31.823 0.456 0.000 0.988 189 V HN 1.035 nan 8.190 nan 0.000 0.432 190 T N 0.833 115.563 114.554 0.293 0.000 2.936 190 T HA 0.572 4.878 4.350 -0.073 0.000 0.282 190 T C -0.629 173.913 174.700 -0.264 0.000 1.003 190 T CA -0.598 61.555 62.100 0.089 0.000 1.005 190 T CB 1.796 70.727 68.868 0.106 0.000 1.097 190 T HN 0.764 nan 8.240 nan 0.000 0.532 191 H N 0.541 119.148 119.070 -0.772 0.000 2.877 191 H HA 0.323 4.835 4.556 -0.073 0.000 0.347 191 H C -1.567 173.267 175.328 -0.822 0.000 1.042 191 H CA -0.528 54.901 56.048 -1.030 0.000 1.276 191 H CB 1.299 29.777 29.762 -2.140 0.000 1.681 191 H HN 0.761 nan 8.280 nan 0.000 0.521 192 H N 2.845 121.503 119.070 -0.686 0.000 2.759 192 H HA 0.205 4.718 4.556 -0.073 0.000 0.354 192 H C -0.664 174.382 175.328 -0.470 0.000 1.074 192 H CA -0.629 55.160 56.048 -0.431 0.000 1.226 192 H CB 2.255 31.856 29.762 -0.269 0.000 1.648 192 H HN 0.451 nan 8.280 nan 0.000 0.529 193 S N 3.215 118.809 115.700 -0.176 0.000 2.410 193 S HA 0.292 4.718 4.470 -0.073 0.000 0.304 193 S C 0.713 175.258 174.600 -0.090 0.000 1.095 193 S CA -0.779 57.332 58.200 -0.148 0.000 1.089 193 S CB 0.554 63.709 63.200 -0.075 0.000 0.968 193 S HN 0.530 nan 8.310 nan 0.000 0.480 194 R N 3.220 123.656 120.500 -0.106 0.000 2.719 194 R HA 0.734 5.030 4.340 -0.073 0.000 0.233 194 R C -2.922 173.339 176.300 -0.065 0.000 1.257 194 R CA -1.836 54.213 56.100 -0.085 0.000 1.109 194 R CB -1.332 28.908 30.300 -0.099 0.000 1.447 194 R HN 0.184 nan 8.270 nan 0.000 0.537 195 P HA -0.184 nan 4.420 nan 0.000 0.274 195 P C -0.478 176.798 177.300 -0.039 0.000 1.248 195 P CA 0.044 63.119 63.100 -0.040 0.000 0.827 195 P CB 0.261 31.939 31.700 -0.037 0.000 0.972 196 K N -0.516 119.867 120.400 -0.028 0.000 1.888 196 K HA -0.280 3.996 4.320 -0.073 0.000 0.114 196 K C -0.254 176.331 176.600 -0.025 0.000 1.252 196 K CA 1.866 58.139 56.287 -0.024 0.000 0.446 196 K CB -2.058 30.428 32.500 -0.025 0.000 0.566 196 K HN 0.464 nan 8.250 nan 0.000 0.937 197 D N 1.881 122.264 120.400 -0.027 0.000 3.010 197 D HA 0.260 4.856 4.640 -0.073 0.000 0.347 197 D C -0.474 175.798 176.300 -0.046 0.000 1.340 197 D CA -0.251 53.733 54.000 -0.027 0.000 0.858 197 D CB 0.468 41.261 40.800 -0.012 0.000 1.111 197 D HN 0.159 nan 8.370 nan 0.000 0.482 198 K N 0.328 120.687 120.400 -0.069 0.000 2.156 198 K HA 0.573 4.849 4.320 -0.073 0.000 0.254 198 K C -0.185 176.325 176.600 -0.150 0.000 0.950 198 K CA -0.885 55.340 56.287 -0.104 0.000 0.849 198 K CB 2.931 35.370 32.500 -0.102 0.000 1.100 198 K HN -0.137 nan 8.250 nan 0.000 0.434 199 V N 1.505 121.293 119.914 -0.209 0.000 2.656 199 V HA 0.293 4.369 4.120 -0.073 0.000 0.307 199 V C -0.312 175.570 176.094 -0.353 0.000 1.051 199 V CA -0.782 61.329 62.300 -0.316 0.000 0.893 199 V CB 2.201 33.804 31.823 -0.367 0.000 0.999 199 V HN 0.712 nan 8.190 nan 0.000 0.426 200 T N 6.375 120.720 114.554 -0.348 0.000 2.744 200 T HA 0.573 4.879 4.350 -0.073 0.000 0.291 200 T C -0.309 174.172 174.700 -0.365 0.000 0.957 200 T CA -0.125 61.788 62.100 -0.311 0.000 1.002 200 T CB 0.319 69.071 68.868 -0.194 0.000 0.919 200 T HN 0.332 nan 8.240 nan 0.000 0.468 201 L N 4.049 125.023 121.223 -0.415 0.000 2.282 201 L HA 0.578 4.874 4.340 -0.073 0.000 0.288 201 L C 0.419 177.223 176.870 -0.110 0.000 1.033 201 L CA -0.766 53.874 54.840 -0.333 0.000 0.807 201 L CB 1.320 43.029 42.059 -0.583 0.000 1.209 201 L HN 0.413 nan 8.230 nan 0.000 0.423 202 R N 3.008 123.561 120.500 0.087 0.000 2.360 202 R HA 0.411 4.707 4.340 -0.073 0.000 0.318 202 R C -1.234 175.244 176.300 0.297 0.000 0.950 202 R CA -0.421 55.754 56.100 0.126 0.000 0.837 202 R CB 1.500 31.704 30.300 -0.161 0.000 1.165 202 R HN 0.698 nan 8.270 nan 0.000 0.458 203 c N 6.644 125.472 118.600 0.379 0.000 2.273 203 c HA 0.546 5.072 4.570 -0.073 0.000 0.328 203 c C -0.945 173.174 174.090 0.049 0.000 1.275 203 c CA -0.593 55.834 56.329 0.162 0.000 1.704 203 c CB -0.598 41.793 42.510 -0.198 0.000 2.326 203 c HN 0.912 nan 8.230 nan 0.000 0.517 204 W N 4.096 125.345 121.300 -0.085 0.000 2.570 204 W HA 0.643 5.259 4.660 -0.073 0.000 0.337 204 W C -0.090 176.441 176.519 0.021 0.000 1.067 204 W CA -0.306 57.016 57.345 -0.038 0.000 1.229 204 W CB 1.680 30.902 29.460 -0.396 0.000 1.355 204 W HN 0.907 nan 8.180 nan 0.000 0.555 205 A N 4.191 127.266 122.820 0.424 0.000 2.381 205 A HA 0.861 5.137 4.320 -0.073 0.000 0.299 205 A C -1.564 176.393 177.584 0.622 0.000 1.049 205 A CA -0.586 51.667 52.037 0.360 0.000 0.715 205 A CB 0.745 19.792 19.000 0.079 0.000 1.222 205 A HN 0.645 nan 8.150 nan 0.000 0.428 206 L N 1.170 122.715 121.223 0.537 0.000 2.371 206 L HA 0.740 5.036 4.340 -0.073 0.000 0.262 206 L C 1.171 178.232 176.870 0.318 0.000 1.006 206 L CA -0.339 54.757 54.840 0.428 0.000 0.818 206 L CB 2.097 44.341 42.059 0.309 0.000 1.354 206 L HN 1.339 nan 8.230 nan 0.000 0.415 207 G N 1.502 110.365 108.800 0.105 0.000 2.179 207 G HA2 -0.299 3.617 3.960 -0.073 0.000 0.257 207 G HA3 -0.299 3.617 3.960 -0.073 0.000 0.257 207 G C -0.284 174.669 174.900 0.089 0.000 1.010 207 G CA 0.634 45.763 45.100 0.049 0.000 0.736 207 G HN 0.554 nan 8.290 nan 0.000 0.513 208 F N -1.362 118.664 119.950 0.127 0.000 2.432 208 F HA 0.868 5.352 4.527 -0.073 0.000 0.329 208 F C -0.207 175.802 175.800 0.348 0.000 1.076 208 F CA -2.531 55.515 58.000 0.077 0.000 1.018 208 F CB 1.199 40.039 39.000 -0.267 0.000 1.201 208 F HN 0.242 nan 8.300 nan 0.000 0.489 209 Y N 2.010 122.551 120.300 0.401 0.000 2.521 209 Y HA 0.546 5.052 4.550 -0.074 0.000 0.332 209 Y C -3.124 173.056 175.900 0.467 0.000 1.121 209 Y CA -2.660 55.707 58.100 0.444 0.000 1.037 209 Y CB 2.198 40.849 38.460 0.319 0.000 1.330 209 Y HN 0.427 nan 8.280 nan 0.000 0.452 210 P HA 0.216 nan 4.420 nan 0.000 0.275 210 P C -0.011 177.286 177.300 -0.005 0.000 1.270 210 P CA 0.868 63.588 63.100 -0.632 0.000 0.791 210 P CB 0.693 32.049 31.700 -0.574 0.000 1.089 211 A N -0.323 122.266 122.820 -0.384 0.000 2.024 211 A HA -0.141 4.136 4.320 -0.073 0.000 0.220 211 A C 0.263 177.855 177.584 0.013 0.000 1.164 211 A CA 1.418 53.161 52.037 -0.489 0.000 0.643 211 A CB -1.598 16.728 19.000 -1.124 0.000 0.806 211 A HN 0.577 nan 8.150 nan 0.000 0.451 212 D N -0.747 119.626 120.400 -0.046 0.000 2.434 212 D HA 0.478 5.074 4.640 -0.073 0.000 0.252 212 D C -0.358 175.965 176.300 0.039 0.000 1.185 212 D CA 0.774 54.752 54.000 -0.037 0.000 0.886 212 D CB 0.819 41.551 40.800 -0.115 0.000 1.148 212 D HN 0.394 nan 8.370 nan 0.000 0.483 213 I N 0.801 121.372 120.570 0.003 0.000 2.984 213 I HA 0.320 4.447 4.170 -0.073 0.000 0.303 213 I C -1.378 174.720 176.117 -0.032 0.000 1.381 213 I CA -0.354 60.925 61.300 -0.035 0.000 0.988 213 I CB 2.166 39.971 38.000 -0.326 0.000 1.307 213 I HN 0.231 nan 8.210 nan 0.000 0.460 214 T N 6.188 120.753 114.554 0.019 0.000 2.861 214 T HA 0.670 4.976 4.350 -0.073 0.000 0.287 214 T C -1.248 173.523 174.700 0.118 0.000 1.003 214 T CA -0.453 61.678 62.100 0.052 0.000 0.977 214 T CB 1.654 70.536 68.868 0.024 0.000 0.996 214 T HN 0.204 nan 8.240 nan 0.000 0.448 215 L N 3.394 124.654 121.223 0.061 0.000 2.362 215 L HA 0.768 5.064 4.340 -0.073 0.000 0.275 215 L C 0.402 177.310 176.870 0.064 0.000 0.998 215 L CA -0.347 54.512 54.840 0.032 0.000 0.820 215 L CB 1.869 43.910 42.059 -0.030 0.000 1.270 215 L HN 0.959 nan 8.230 nan 0.000 0.415 216 T N -1.793 112.806 114.554 0.074 0.000 2.896 216 T HA 0.673 4.979 4.350 -0.073 0.000 0.297 216 T C -1.236 173.505 174.700 0.068 0.000 1.108 216 T CA -0.732 61.446 62.100 0.129 0.000 1.004 216 T CB 1.220 70.207 68.868 0.198 0.000 1.159 216 T HN 0.322 nan 8.240 nan 0.000 0.499 217 W N 0.791 122.208 121.300 0.194 0.000 2.573 217 W HA 0.585 5.201 4.660 -0.073 0.000 0.326 217 W C -0.039 176.615 176.519 0.225 0.000 1.049 217 W CA -0.632 56.848 57.345 0.225 0.000 1.220 217 W CB 2.058 31.633 29.460 0.193 0.000 1.373 217 W HN 0.634 nan 8.180 nan 0.000 0.507 218 Q N 2.927 123.047 119.800 0.534 0.000 2.333 218 Q HA 0.434 4.730 4.340 -0.073 0.000 0.267 218 Q C -1.257 174.894 176.000 0.252 0.000 1.012 218 Q CA -1.291 54.708 55.803 0.326 0.000 0.824 218 Q CB 2.475 31.375 28.738 0.270 0.000 1.290 218 Q HN 0.293 nan 8.270 nan 0.000 0.449 219 L N 3.171 124.447 121.223 0.087 0.000 2.272 219 L HA 0.319 4.616 4.340 -0.073 0.000 0.289 219 L C 0.419 177.213 176.870 -0.127 0.000 1.032 219 L CA 0.788 55.506 54.840 -0.203 0.000 0.810 219 L CB 0.016 41.920 42.059 -0.258 0.000 1.205 219 L HN 0.915 nan 8.230 nan 0.000 0.422 220 N N 3.215 121.826 118.700 -0.148 0.000 1.922 220 N HA -0.256 4.440 4.740 -0.073 0.000 0.219 220 N C 0.799 176.308 175.510 -0.002 0.000 0.931 220 N CA 1.779 54.791 53.050 -0.064 0.000 3.603 220 N CB -0.980 37.469 38.487 -0.063 0.000 0.737 220 N HN 0.964 nan 8.380 nan 0.000 0.353 221 G N 0.260 109.067 108.800 0.012 0.000 4.719 221 G HA2 0.130 4.047 3.960 -0.073 0.000 0.220 221 G HA3 0.130 4.047 3.960 -0.073 0.000 0.220 221 G C -0.794 174.117 174.900 0.018 0.000 0.663 221 G CA -0.129 44.987 45.100 0.026 0.000 0.969 221 G HN 0.351 nan 8.290 nan 0.000 0.716 222 E N 0.506 120.722 120.200 0.026 0.000 2.393 222 E HA 0.403 4.709 4.350 -0.073 0.000 0.273 222 E C -0.782 175.855 176.600 0.062 0.000 0.918 222 E CA -0.909 55.508 56.400 0.027 0.000 0.773 222 E CB 1.968 31.679 29.700 0.018 0.000 1.275 222 E HN 0.316 nan 8.360 nan 0.000 0.451 223 E N 1.237 121.474 120.200 0.062 0.000 2.371 223 E HA 0.284 4.590 4.350 -0.073 0.000 0.257 223 E C -0.245 176.425 176.600 0.117 0.000 1.134 223 E CA -0.449 56.015 56.400 0.107 0.000 0.919 223 E CB 0.822 30.568 29.700 0.076 0.000 1.025 223 E HN 0.134 nan 8.360 nan 0.000 0.438 224 L N 0.362 121.685 121.223 0.166 0.000 2.304 224 L HA 0.379 4.675 4.340 -0.073 0.000 0.268 224 L C 0.692 177.632 176.870 0.115 0.000 1.010 224 L CA -0.321 54.607 54.840 0.146 0.000 0.813 224 L CB 1.542 43.716 42.059 0.192 0.000 1.315 224 L HN 0.699 nan 8.230 nan 0.000 0.445 225 T N -1.718 112.887 114.554 0.084 0.000 3.417 225 T HA 0.097 4.404 4.350 -0.073 0.000 0.279 225 T C 0.410 175.136 174.700 0.044 0.000 0.918 225 T CA -0.128 62.008 62.100 0.060 0.000 1.005 225 T CB 0.925 69.818 68.868 0.042 0.000 1.212 225 T HN 0.402 nan 8.240 nan 0.000 0.510 226 Q N 1.086 120.908 119.800 0.037 0.000 2.212 226 Q HA 0.383 4.680 4.340 -0.073 0.000 0.238 226 Q C -0.518 175.489 176.000 0.012 0.000 0.955 226 Q CA -0.143 55.673 55.803 0.021 0.000 0.906 226 Q CB 0.848 29.597 28.738 0.017 0.000 1.215 226 Q HN 0.182 nan 8.270 nan 0.000 0.478 227 D N -0.643 119.753 120.400 -0.008 0.000 3.079 227 D HA -0.202 4.394 4.640 -0.073 0.000 0.214 227 D C -0.766 175.505 176.300 -0.048 0.000 1.145 227 D CA 1.161 55.137 54.000 -0.039 0.000 0.958 227 D CB -0.811 39.955 40.800 -0.056 0.000 1.117 227 D HN 0.368 nan 8.370 nan 0.000 0.416 228 M N 0.105 119.703 119.600 -0.004 0.000 2.456 228 M HA 0.401 4.837 4.480 -0.073 0.000 0.324 228 M C -0.328 176.000 176.300 0.047 0.000 1.124 228 M CA -0.494 54.822 55.300 0.027 0.000 0.959 228 M CB 2.620 35.266 32.600 0.077 0.000 1.692 228 M HN 0.009 nan 8.290 nan 0.000 0.444 229 E N 3.448 123.703 120.200 0.091 0.000 2.292 229 E HA 0.571 4.877 4.350 -0.073 0.000 0.272 229 E C -2.038 174.580 176.600 0.030 0.000 0.881 229 E CA -0.855 55.587 56.400 0.068 0.000 0.754 229 E CB 2.038 31.805 29.700 0.111 0.000 1.201 229 E HN 0.494 nan 8.360 nan 0.000 0.425 230 L N 2.792 123.946 121.223 -0.115 0.000 2.408 230 L HA 0.645 4.941 4.340 -0.073 0.000 0.268 230 L C -0.790 175.817 176.870 -0.438 0.000 0.986 230 L CA -1.141 53.542 54.840 -0.261 0.000 0.820 230 L CB 0.827 42.817 42.059 -0.115 0.000 1.303 230 L HN 0.285 nan 8.230 nan 0.000 0.411 231 V N -0.489 118.960 119.914 -0.775 0.000 2.785 231 V HA 0.605 4.681 4.120 -0.073 0.000 0.300 231 V C 0.421 176.303 176.094 -0.354 0.000 1.062 231 V CA -0.569 61.346 62.300 -0.641 0.000 1.029 231 V CB 0.785 32.041 31.823 -0.947 0.000 1.024 231 V HN 0.848 nan 8.190 nan 0.000 0.477 232 E N 1.651 121.722 120.200 -0.215 0.000 2.413 232 E HA 0.152 4.458 4.350 -0.073 0.000 0.263 232 E C 0.331 176.892 176.600 -0.065 0.000 1.015 232 E CA 0.208 56.542 56.400 -0.110 0.000 0.916 232 E CB 0.557 30.218 29.700 -0.065 0.000 0.947 232 E HN 0.864 nan 8.360 nan 0.000 0.440 233 T N 3.824 118.380 114.554 0.003 0.000 2.928 233 T HA 0.170 4.476 4.350 -0.073 0.000 0.305 233 T C 0.587 175.386 174.700 0.164 0.000 1.035 233 T CA 0.150 62.317 62.100 0.111 0.000 1.145 233 T CB 0.210 69.158 68.868 0.132 0.000 0.963 233 T HN 0.359 nan 8.240 nan 0.000 0.545 234 R N 2.808 123.452 120.500 0.240 0.000 2.725 234 R HA 0.560 4.856 4.340 -0.073 0.000 0.277 234 R C -3.366 173.057 176.300 0.204 0.000 0.987 234 R CA -2.483 53.743 56.100 0.210 0.000 0.901 234 R CB 1.406 31.771 30.300 0.109 0.000 1.207 234 R HN 0.257 nan 8.270 nan 0.000 0.463 235 P HA 0.104 nan 4.420 nan 0.000 0.276 235 P C 0.005 177.168 177.300 -0.227 0.000 1.230 235 P CA -0.168 62.724 63.100 -0.346 0.000 0.776 235 P CB 1.511 33.071 31.700 -0.234 0.000 0.888 236 A N 3.045 125.678 122.820 -0.312 0.000 2.119 236 A HA 0.303 4.579 4.320 -0.073 0.000 0.216 236 A C 1.693 179.194 177.584 -0.139 0.000 1.152 236 A CA 1.291 53.232 52.037 -0.160 0.000 0.708 236 A CB -1.224 17.688 19.000 -0.146 0.000 0.805 236 A HN 0.688 nan 8.150 nan 0.000 0.460 237 G N 0.125 108.809 108.800 -0.194 0.000 2.213 237 G HA2 -0.282 3.634 3.960 -0.073 0.000 0.236 237 G HA3 -0.282 3.634 3.960 -0.073 0.000 0.236 237 G C 0.320 175.149 174.900 -0.118 0.000 0.991 237 G CA 0.776 45.799 45.100 -0.129 0.000 0.629 237 G HN 0.855 nan 8.290 nan 0.000 0.517 238 D N -0.294 120.024 120.400 -0.138 0.000 2.463 238 D HA 0.458 5.054 4.640 -0.073 0.000 0.224 238 D C 1.640 177.866 176.300 -0.124 0.000 1.174 238 D CA 0.424 54.362 54.000 -0.104 0.000 0.829 238 D CB -0.249 40.504 40.800 -0.079 0.000 0.993 238 D HN 1.557 nan 8.370 nan 0.000 0.497 239 G N -0.112 108.579 108.800 -0.182 0.000 2.175 239 G HA2 -0.260 3.656 3.960 -0.073 0.000 0.244 239 G HA3 -0.260 3.656 3.960 -0.073 0.000 0.244 239 G C 0.508 175.301 174.900 -0.179 0.000 0.982 239 G CA 0.457 45.460 45.100 -0.161 0.000 0.641 239 G HN 0.835 nan 8.290 nan 0.000 0.527 240 T N -1.818 112.570 114.554 -0.276 0.000 2.937 240 T HA 0.830 5.136 4.350 -0.073 0.000 0.283 240 T C -0.287 174.016 174.700 -0.661 0.000 1.012 240 T CA -0.784 61.170 62.100 -0.244 0.000 0.997 240 T CB 2.317 71.114 68.868 -0.120 0.000 1.136 240 T HN 0.469 nan 8.240 nan 0.000 0.551 241 F N -0.465 119.195 119.950 -0.485 0.000 2.629 241 F HA 0.612 5.095 4.527 -0.074 0.000 0.316 241 F C 0.030 175.308 175.800 -0.870 0.000 1.081 241 F CA -0.927 56.703 58.000 -0.617 0.000 0.954 241 F CB 2.599 41.240 39.000 -0.597 0.000 1.337 241 F HN 0.611 nan 8.300 nan 0.000 0.474 242 Q N 1.248 121.000 119.800 -0.079 0.000 2.416 242 Q HA 0.627 4.923 4.340 -0.073 0.000 0.281 242 Q C -1.529 174.730 176.000 0.432 0.000 1.067 242 Q CA -1.306 54.655 55.803 0.264 0.000 0.809 242 Q CB 3.886 32.801 28.738 0.294 0.000 1.418 242 Q HN 0.530 nan 8.270 nan 0.000 0.411 243 K N 1.426 122.113 120.400 0.478 0.000 2.568 243 K HA 0.561 4.837 4.320 -0.073 0.000 0.273 243 K C -1.964 174.688 176.600 0.087 0.000 0.951 243 K CA -0.611 55.786 56.287 0.184 0.000 0.854 243 K CB 2.001 34.617 32.500 0.193 0.000 1.424 243 K HN 0.748 nan 8.250 nan 0.000 0.427 244 W N 0.642 121.828 121.300 -0.189 0.000 3.118 244 W HA 0.799 5.416 4.660 -0.072 0.000 0.328 244 W C -2.004 174.405 176.519 -0.184 0.000 1.239 244 W CA -1.099 56.038 57.345 -0.347 0.000 1.176 244 W CB 1.272 30.157 29.460 -0.958 0.000 1.433 244 W HN 0.684 nan 8.180 nan 0.000 0.562 245 A N 2.163 125.189 122.820 0.343 0.000 2.381 245 A HA 0.691 4.968 4.320 -0.073 0.000 0.299 245 A C -0.592 177.385 177.584 0.654 0.000 1.049 245 A CA -0.445 51.832 52.037 0.400 0.000 0.715 245 A CB 1.485 20.650 19.000 0.274 0.000 1.222 245 A HN 0.811 nan 8.150 nan 0.000 0.428 246 S N 0.661 116.682 115.700 0.536 0.000 2.664 246 S HA 0.874 5.300 4.470 -0.073 0.000 0.304 246 S C -0.672 173.898 174.600 -0.050 0.000 1.099 246 S CA -0.719 57.634 58.200 0.255 0.000 1.003 246 S CB 1.717 64.999 63.200 0.136 0.000 1.092 246 S HN 1.888 nan 8.310 nan 0.000 0.525 247 V N 0.920 120.583 119.914 -0.419 0.000 3.012 247 V HA 0.638 4.715 4.120 -0.073 0.000 0.307 247 V C -1.553 174.246 176.094 -0.491 0.000 1.166 247 V CA -0.656 61.334 62.300 -0.517 0.000 0.974 247 V CB 2.205 33.489 31.823 -0.899 0.000 1.040 247 V HN 0.951 nan 8.190 nan 0.000 0.428 248 V N 6.483 126.186 119.914 -0.352 0.000 2.370 248 V HA 0.718 4.794 4.120 -0.073 0.000 0.283 248 V C -0.031 175.856 176.094 -0.346 0.000 1.023 248 V CA -0.087 62.025 62.300 -0.313 0.000 0.857 248 V CB 1.405 33.114 31.823 -0.190 0.000 0.985 248 V HN 0.965 nan 8.190 nan 0.000 0.443 249 V N 3.559 123.228 119.914 -0.409 0.000 3.141 249 V HA 0.823 4.899 4.120 -0.073 0.000 0.312 249 V C -2.808 173.163 176.094 -0.206 0.000 1.157 249 V CA -2.661 59.389 62.300 -0.417 0.000 1.041 249 V CB 2.418 33.672 31.823 -0.947 0.000 1.071 249 V HN 0.622 nan 8.190 nan 0.000 0.441 250 P HA 0.326 nan 4.420 nan 0.000 0.277 250 P C -0.589 176.700 177.300 -0.018 0.000 1.240 250 P CA -0.355 62.729 63.100 -0.026 0.000 0.798 250 P CB 0.865 32.584 31.700 0.031 0.000 0.979 251 L N 1.686 122.902 121.223 -0.012 0.000 2.410 251 L HA 0.389 4.685 4.340 -0.073 0.000 0.273 251 L C 1.349 178.250 176.870 0.051 0.000 1.152 251 L CA 1.599 56.445 54.840 0.011 0.000 0.855 251 L CB -0.648 41.414 42.059 0.005 0.000 1.129 251 L HN 0.807 nan 8.230 nan 0.000 0.463 252 G N 3.239 112.090 108.800 0.085 0.000 2.179 252 G HA2 -0.331 3.585 3.960 -0.073 0.000 0.260 252 G HA3 -0.331 3.585 3.960 -0.073 0.000 0.260 252 G C 0.852 175.822 174.900 0.116 0.000 0.977 252 G CA 0.478 45.638 45.100 0.099 0.000 0.641 252 G HN 0.601 nan 8.290 nan 0.000 0.533 253 K N 0.387 120.864 120.400 0.128 0.000 2.440 253 K HA 0.440 4.717 4.320 -0.073 0.000 0.206 253 K C 1.653 178.424 176.600 0.285 0.000 1.025 253 K CA 0.379 56.779 56.287 0.187 0.000 1.135 253 K CB 0.216 32.837 32.500 0.202 0.000 0.856 253 K HN 0.397 nan 8.250 nan 0.000 0.502 254 E N 0.257 120.596 120.200 0.233 0.000 2.153 254 E HA -0.176 4.131 4.350 -0.073 0.000 0.194 254 E C 1.198 178.029 176.600 0.385 0.000 0.988 254 E CA 1.145 57.708 56.400 0.272 0.000 0.811 254 E CB 0.014 29.896 29.700 0.303 0.000 0.746 254 E HN 0.333 nan 8.360 nan 0.000 0.466 255 Q N 0.098 120.079 119.800 0.301 0.000 2.364 255 Q HA -0.061 4.235 4.340 -0.073 0.000 0.207 255 Q C 1.082 177.214 176.000 0.220 0.000 0.970 255 Q CA 0.919 56.867 55.803 0.242 0.000 0.888 255 Q CB -0.176 28.655 28.738 0.154 0.000 0.951 255 Q HN 0.424 nan 8.270 nan 0.000 0.469 256 N N -0.796 118.038 118.700 0.223 0.000 2.467 256 N HA -0.027 4.669 4.740 -0.073 0.000 0.184 256 N C -0.810 174.658 175.510 -0.070 0.000 1.106 256 N CA 0.018 53.083 53.050 0.024 0.000 0.892 256 N CB 0.347 38.754 38.487 -0.133 0.000 0.969 256 N HN 0.120 nan 8.380 nan 0.000 0.454 257 Y N 0.460 120.875 120.300 0.192 0.000 2.352 257 Y HA 0.325 4.831 4.550 -0.073 0.000 0.339 257 Y C 0.492 176.654 175.900 0.436 0.000 0.992 257 Y CA -1.291 56.989 58.100 0.298 0.000 1.100 257 Y CB 1.375 39.949 38.460 0.190 0.000 1.192 257 Y HN -0.170 nan 8.280 nan 0.000 0.458 258 T N -0.921 113.957 114.554 0.540 0.000 2.887 258 T HA 0.550 4.856 4.350 -0.073 0.000 0.288 258 T C -0.741 173.968 174.700 0.015 0.000 1.021 258 T CA -0.865 61.388 62.100 0.255 0.000 1.000 258 T CB 1.447 70.350 68.868 0.058 0.000 1.034 258 T HN 0.805 nan 8.240 nan 0.000 0.467 259 c N 3.468 121.740 118.600 -0.546 0.000 2.376 259 c HA 0.673 5.200 4.570 -0.073 0.000 0.335 259 c C -0.579 173.072 174.090 -0.731 0.000 1.229 259 c CA -0.360 55.395 56.329 -0.956 0.000 1.867 259 c CB -0.405 41.303 42.510 -1.336 0.000 2.319 259 c HN 1.015 nan 8.230 nan 0.000 0.515 260 H N 3.609 122.474 119.070 -0.341 0.000 2.600 260 H HA 0.579 5.091 4.556 -0.073 0.000 0.357 260 H C -1.013 174.124 175.328 -0.318 0.000 1.106 260 H CA -0.380 55.484 56.048 -0.307 0.000 1.193 260 H CB 1.986 31.622 29.762 -0.209 0.000 1.594 260 H HN 0.533 nan 8.280 nan 0.000 0.526 261 V N 4.107 123.823 119.914 -0.331 0.000 2.487 261 V HA 0.239 4.315 4.120 -0.073 0.000 0.298 261 V C -1.067 174.822 176.094 -0.343 0.000 1.028 261 V CA -0.802 61.360 62.300 -0.229 0.000 0.860 261 V CB 1.077 32.791 31.823 -0.182 0.000 0.991 261 V HN 0.592 nan 8.190 nan 0.000 0.427 262 Y N 3.540 123.823 120.300 -0.028 0.000 2.341 262 Y HA 0.718 5.224 4.550 -0.073 0.000 0.338 262 Y C 0.074 175.987 175.900 0.021 0.000 0.965 262 Y CA -0.449 57.648 58.100 -0.005 0.000 1.108 262 Y CB 1.518 39.963 38.460 -0.024 0.000 1.180 262 Y HN 0.695 nan 8.280 nan 0.000 0.458 263 H N 2.437 121.533 119.070 0.044 0.000 3.112 263 H HA 0.127 4.640 4.556 -0.073 0.000 0.347 263 H C 0.067 175.406 175.328 0.018 0.000 1.188 263 H CA -0.438 55.603 56.048 -0.012 0.000 1.240 263 H CB 2.009 31.725 29.762 -0.077 0.000 1.920 263 H HN 0.917 nan 8.280 nan 0.000 0.535 264 E N 1.964 121.872 120.200 -0.486 0.000 2.204 264 E HA -0.062 4.245 4.350 -0.073 0.000 0.195 264 E C 1.311 177.884 176.600 -0.044 0.000 0.990 264 E CA 1.064 57.329 56.400 -0.225 0.000 0.821 264 E CB -0.039 29.508 29.700 -0.255 0.000 0.750 264 E HN 0.590 nan 8.360 nan 0.000 0.477 265 G N 1.217 110.093 108.800 0.127 0.000 3.210 265 G HA2 0.180 4.096 3.960 -0.073 0.000 0.220 265 G HA3 0.180 4.096 3.960 -0.073 0.000 0.220 265 G C 0.122 175.146 174.900 0.207 0.000 1.200 265 G CA -0.285 44.971 45.100 0.260 0.000 0.834 265 G HN 0.058 nan 8.290 nan 0.000 0.524 266 L N 0.846 122.163 121.223 0.156 0.000 2.313 266 L HA 0.315 4.611 4.340 -0.073 0.000 0.283 266 L C -1.038 175.868 176.870 0.060 0.000 1.013 266 L CA -2.024 52.876 54.840 0.098 0.000 0.816 266 L CB 2.554 44.661 42.059 0.080 0.000 1.236 266 L HN -0.080 nan 8.230 nan 0.000 0.419 267 P HA -0.158 nan 4.420 nan 0.000 0.220 267 P C -0.131 177.185 177.300 0.027 0.000 1.144 267 P CA 1.182 64.302 63.100 0.034 0.000 0.800 267 P CB 0.273 31.990 31.700 0.028 0.000 0.772 268 E N -1.812 118.401 120.200 0.021 0.000 2.398 268 E HA 0.239 4.545 4.350 -0.073 0.000 0.280 268 E C -3.249 173.337 176.600 -0.023 0.000 1.122 268 E CA -1.592 54.816 56.400 0.013 0.000 0.873 268 E CB 0.785 30.492 29.700 0.012 0.000 1.294 268 E HN -0.244 nan 8.360 nan 0.000 0.435 269 P HA 0.158 nan 4.420 nan 0.000 0.270 269 P C -0.464 176.728 177.300 -0.180 0.000 1.223 269 P CA -0.508 62.465 63.100 -0.211 0.000 0.785 269 P CB 0.410 31.799 31.700 -0.519 0.000 0.923 270 L N 1.748 122.842 121.223 -0.215 0.000 2.326 270 L HA 0.344 4.640 4.340 -0.073 0.000 0.278 270 L C 0.860 177.587 176.870 -0.238 0.000 1.092 270 L CA 0.634 55.373 54.840 -0.169 0.000 0.810 270 L CB 0.311 42.288 42.059 -0.138 0.000 1.153 270 L HN 0.345 nan 8.230 nan 0.000 0.439 271 T N 4.638 119.064 114.554 -0.213 0.000 2.809 271 T HA 0.710 5.017 4.350 -0.073 0.000 0.284 271 T C -0.564 173.991 174.700 -0.242 0.000 0.992 271 T CA -0.317 61.577 62.100 -0.344 0.000 0.957 271 T CB 0.790 69.518 68.868 -0.233 0.000 0.942 271 T HN 0.154 nan 8.240 nan 0.000 0.439 272 L N 2.860 123.913 121.223 -0.283 0.000 2.341 272 L HA 0.747 5.043 4.340 -0.073 0.000 0.267 272 L C 0.104 176.950 176.870 -0.040 0.000 1.009 272 L CA -0.753 54.013 54.840 -0.122 0.000 0.819 272 L CB 1.991 44.001 42.059 -0.082 0.000 1.323 272 L HN 0.403 nan 8.230 nan 0.000 0.425 273 R N 0.388 120.936 120.500 0.081 0.000 2.774 273 R HA 0.331 4.627 4.340 -0.073 0.000 0.272 273 R C -1.398 175.071 176.300 0.282 0.000 1.000 273 R CA -0.674 55.554 56.100 0.213 0.000 0.906 273 R CB 1.938 32.331 30.300 0.155 0.000 1.227 273 R HN 0.748 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.400 121.300 0.167 0.000 2.388 274 W HA 0.000 4.616 4.660 -0.073 0.000 0.303 274 W CA 0.000 57.414 57.345 0.115 0.000 1.226 274 W CB 0.000 29.546 29.460 0.143 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535