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 2qrt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGCYNQSKG 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 TLRWEP 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.747 174.900 -0.256 0.000 0.946 1 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 2 P HA 0.610 nan 4.420 nan 0.000 0.298 2 P C -1.629 175.354 177.300 -0.529 0.000 1.334 2 P CA -0.168 62.756 63.100 -0.293 0.000 0.942 2 P CB 2.489 34.105 31.700 -0.139 0.000 1.162 3 H N -0.436 118.653 119.070 0.032 0.000 2.928 3 H HA 0.565 5.118 4.556 -0.005 0.000 0.371 3 H C -0.309 175.063 175.328 0.073 0.000 1.186 3 H CA -0.424 55.650 56.048 0.042 0.000 1.134 3 H CB 2.373 32.150 29.762 0.025 0.000 1.824 3 H HN 0.545 nan 8.280 nan 0.000 0.554 4 S N 1.171 117.013 115.700 0.236 0.000 2.564 4 S HA 0.533 5.000 4.470 -0.005 0.000 0.274 4 S C -1.526 173.201 174.600 0.210 0.000 1.124 4 S CA -0.889 57.436 58.200 0.209 0.000 0.869 4 S CB 2.288 65.605 63.200 0.195 0.000 1.105 4 S HN 0.356 nan 8.310 nan 0.000 0.472 5 L N 1.882 123.246 121.223 0.236 0.000 2.343 5 L HA 0.716 5.053 4.340 -0.005 0.000 0.278 5 L C -0.766 176.261 176.870 0.263 0.000 0.996 5 L CA -0.252 54.737 54.840 0.249 0.000 0.831 5 L CB 1.132 43.390 42.059 0.331 0.000 1.232 5 L HN 0.897 nan 8.230 nan 0.000 0.413 6 R N 4.170 124.800 120.500 0.217 0.000 2.628 6 R HA 0.542 4.879 4.340 -0.005 0.000 0.288 6 R C -1.729 174.698 176.300 0.211 0.000 0.980 6 R CA -0.690 55.584 56.100 0.291 0.000 0.891 6 R CB 2.165 32.707 30.300 0.403 0.000 1.188 6 R HN 0.474 nan 8.270 nan 0.000 0.450 7 Y N 1.618 122.199 120.300 0.468 0.000 2.352 7 Y HA 0.433 4.979 4.550 -0.005 0.000 0.339 7 Y C -0.553 175.576 175.900 0.383 0.000 0.992 7 Y CA -0.620 57.735 58.100 0.425 0.000 1.100 7 Y CB 1.261 39.876 38.460 0.259 0.000 1.192 7 Y HN 0.385 nan 8.280 nan 0.000 0.458 8 F N 2.747 122.865 119.950 0.279 0.000 2.402 8 F HA 0.551 5.075 4.527 -0.005 0.000 0.355 8 F C -0.418 175.411 175.800 0.047 0.000 1.123 8 F CA -1.224 56.870 58.000 0.158 0.000 1.021 8 F CB 1.131 40.260 39.000 0.215 0.000 1.160 8 F HN 0.076 nan 8.300 nan 0.000 0.451 9 V N 2.829 122.769 119.914 0.045 0.000 2.513 9 V HA 0.640 4.757 4.120 -0.005 0.000 0.299 9 V C -0.261 175.719 176.094 -0.190 0.000 1.035 9 V CA -0.534 61.670 62.300 -0.160 0.000 0.889 9 V CB 2.134 33.808 31.823 -0.247 0.000 0.988 9 V HN 0.753 nan 8.190 nan 0.000 0.440 10 T N 3.534 117.919 114.554 -0.282 0.000 2.879 10 T HA 0.733 5.080 4.350 -0.005 0.000 0.290 10 T C -0.454 174.151 174.700 -0.159 0.000 0.993 10 T CA -0.387 61.619 62.100 -0.157 0.000 0.975 10 T CB 1.662 70.484 68.868 -0.077 0.000 0.981 10 T HN 0.926 nan 8.240 nan 0.000 0.439 11 A N 2.776 125.597 122.820 0.000 0.000 2.319 11 A HA 0.791 5.108 4.320 -0.005 0.000 0.310 11 A C -0.808 176.868 177.584 0.154 0.000 1.152 11 A CA -0.662 51.472 52.037 0.162 0.000 0.783 11 A CB 0.943 20.136 19.000 0.322 0.000 1.184 11 A HN 0.685 nan 8.150 nan 0.000 0.474 12 V N 2.867 122.858 119.914 0.128 0.000 2.443 12 V HA 0.456 4.573 4.120 -0.005 0.000 0.293 12 V C 0.453 176.608 176.094 0.102 0.000 1.021 12 V CA -0.503 61.855 62.300 0.097 0.000 0.848 12 V CB 1.564 33.413 31.823 0.044 0.000 0.998 12 V HN 1.062 nan 8.190 nan 0.000 0.424 13 S N 4.944 120.715 115.700 0.118 0.000 2.592 13 S HA 0.612 5.079 4.470 -0.005 0.000 0.271 13 S C 0.011 174.648 174.600 0.062 0.000 1.326 13 S CA -0.722 57.543 58.200 0.109 0.000 1.024 13 S CB 0.866 64.156 63.200 0.150 0.000 0.921 13 S HN 0.737 nan 8.310 nan 0.000 0.527 14 R N 0.923 121.454 120.500 0.053 0.000 2.655 14 R HA 0.288 4.625 4.340 -0.005 0.000 0.261 14 R C -3.129 173.187 176.300 0.027 0.000 1.624 14 R CA -1.436 54.680 56.100 0.028 0.000 1.655 14 R CB 0.803 31.116 30.300 0.022 0.000 1.356 14 R HN 0.441 nan 8.270 nan 0.000 0.684 15 P HA -0.029 nan 4.420 nan 0.000 0.261 15 P C 0.870 178.180 177.300 0.017 0.000 1.183 15 P CA 1.266 64.383 63.100 0.029 0.000 0.761 15 P CB 0.738 32.458 31.700 0.035 0.000 0.785 16 G N 2.704 111.514 108.800 0.017 0.000 2.179 16 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.260 16 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.260 16 G C 0.360 175.265 174.900 0.008 0.000 0.977 16 G CA 0.003 45.110 45.100 0.011 0.000 0.641 16 G HN 0.523 nan 8.290 nan 0.000 0.533 17 L N -0.248 120.981 121.223 0.010 0.000 3.333 17 L HA 0.561 4.899 4.340 -0.005 0.000 0.299 17 L C 1.249 178.125 176.870 0.010 0.000 1.256 17 L CA 0.221 55.065 54.840 0.006 0.000 1.037 17 L CB 0.412 42.472 42.059 0.002 0.000 1.423 17 L HN 1.167 nan 8.230 nan 0.000 0.605 18 G N 0.179 108.989 108.800 0.016 0.000 2.526 18 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.250 18 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.250 18 G C -0.744 174.174 174.900 0.030 0.000 1.289 18 G CA -0.914 44.198 45.100 0.020 0.000 0.947 18 G HN 0.000 nan 8.290 nan 0.000 0.517 19 E N 0.852 121.073 120.200 0.035 0.000 2.392 19 E HA 0.396 4.743 4.350 -0.005 0.000 0.256 19 E C -2.006 174.632 176.600 0.062 0.000 1.145 19 E CA -1.181 55.248 56.400 0.049 0.000 0.929 19 E CB -0.067 29.664 29.700 0.051 0.000 0.998 19 E HN 0.276 nan 8.360 nan 0.000 0.442 20 P HA 0.044 nan 4.420 nan 0.000 0.266 20 P C -0.243 177.129 177.300 0.119 0.000 1.195 20 P CA 0.241 63.403 63.100 0.104 0.000 0.768 20 P CB 0.453 32.232 31.700 0.131 0.000 0.838 21 R N 2.711 123.274 120.500 0.106 0.000 2.308 21 R HA 0.345 4.682 4.340 -0.005 0.000 0.305 21 R C -1.286 175.110 176.300 0.161 0.000 1.053 21 R CA -0.412 55.746 56.100 0.097 0.000 0.957 21 R CB 0.175 30.497 30.300 0.035 0.000 1.022 21 R HN 0.439 nan 8.270 nan 0.000 0.461 22 Y N 5.064 125.394 120.300 0.050 0.000 2.376 22 Y HA 0.474 5.022 4.550 -0.004 0.000 0.340 22 Y C -1.144 174.816 175.900 0.100 0.000 0.965 22 Y CA -0.831 57.310 58.100 0.067 0.000 1.078 22 Y CB 1.573 40.114 38.460 0.136 0.000 1.193 22 Y HN 0.548 nan 8.280 nan 0.000 0.452 23 M N 5.015 124.203 119.600 -0.686 0.000 2.433 23 M HA 0.402 4.879 4.480 -0.005 0.000 0.290 23 M C -1.568 174.395 176.300 -0.562 0.000 1.173 23 M CA -0.603 54.434 55.300 -0.439 0.000 0.905 23 M CB 2.938 35.390 32.600 -0.246 0.000 1.692 23 M HN 0.587 nan 8.290 nan 0.000 0.462 24 E N 2.010 122.038 120.200 -0.287 0.000 2.224 24 E HA 0.606 4.954 4.350 -0.005 0.000 0.265 24 E C -1.499 175.036 176.600 -0.109 0.000 0.878 24 E CA -0.735 55.569 56.400 -0.161 0.000 0.759 24 E CB 3.108 32.776 29.700 -0.054 0.000 1.164 24 E HN 0.325 nan 8.360 nan 0.000 0.414 25 V N 2.045 121.966 119.914 0.012 0.000 2.483 25 V HA 0.546 4.663 4.120 -0.005 0.000 0.297 25 V C 0.273 176.309 176.094 -0.096 0.000 1.027 25 V CA -0.810 61.412 62.300 -0.130 0.000 0.855 25 V CB 1.860 33.595 31.823 -0.146 0.000 0.995 25 V HN 0.761 nan 8.190 nan 0.000 0.424 26 G N 3.184 111.774 108.800 -0.349 0.000 2.371 26 G HA2 0.658 4.615 3.960 -0.005 0.000 0.326 26 G HA3 0.658 4.615 3.960 -0.005 0.000 0.326 26 G C -1.609 173.023 174.900 -0.445 0.000 1.127 26 G CA -0.307 44.505 45.100 -0.481 0.000 0.885 26 G HN 0.503 nan 8.290 nan 0.000 0.477 27 Y N 0.402 120.810 120.300 0.181 0.000 2.425 27 Y HA 0.472 5.018 4.550 -0.006 0.000 0.344 27 Y C -0.160 175.874 175.900 0.224 0.000 0.969 27 Y CA -0.856 57.407 58.100 0.272 0.000 1.052 27 Y CB 2.847 41.342 38.460 0.059 0.000 1.215 27 Y HN 0.337 nan 8.280 nan 0.000 0.451 28 V N 3.582 123.664 119.914 0.281 0.000 2.357 28 V HA 0.209 4.326 4.120 -0.005 0.000 0.284 28 V C -0.662 175.553 176.094 0.202 0.000 1.018 28 V CA -1.091 61.267 62.300 0.097 0.000 0.841 28 V CB 1.134 32.899 31.823 -0.097 0.000 0.991 28 V HN 0.915 nan 8.190 nan 0.000 0.437 29 D N 4.011 124.531 120.400 0.199 0.000 2.686 29 D HA -0.228 4.409 4.640 -0.005 0.000 0.235 29 D C 0.560 176.961 176.300 0.168 0.000 1.160 29 D CA 1.425 55.535 54.000 0.184 0.000 0.645 29 D CB -0.815 40.118 40.800 0.222 0.000 1.039 29 D HN 1.049 nan 8.370 nan 0.000 0.423 30 D N -2.693 117.806 120.400 0.165 0.000 3.028 30 D HA -0.178 4.459 4.640 -0.005 0.000 0.207 30 D C -0.028 176.458 176.300 0.310 0.000 1.100 30 D CA 1.743 55.812 54.000 0.116 0.000 0.995 30 D CB -1.001 39.804 40.800 0.007 0.000 1.108 30 D HN 0.563 nan 8.370 nan 0.000 0.421 31 T N -1.535 113.253 114.554 0.390 0.000 2.749 31 T HA 0.432 4.779 4.350 -0.005 0.000 0.287 31 T C -0.073 174.850 174.700 0.373 0.000 0.970 31 T CA -0.860 61.477 62.100 0.395 0.000 0.980 31 T CB 2.013 71.117 68.868 0.393 0.000 0.924 31 T HN 0.190 nan 8.240 nan 0.000 0.456 32 E N 2.735 123.056 120.200 0.202 0.000 2.417 32 E HA 0.169 4.516 4.350 -0.005 0.000 0.261 32 E C -0.167 176.413 176.600 -0.033 0.000 1.000 32 E CA -0.376 55.900 56.400 -0.207 0.000 0.919 32 E CB 0.230 29.760 29.700 -0.284 0.000 0.955 32 E HN 0.798 nan 8.360 nan 0.000 0.455 33 F N 3.770 123.542 119.950 -0.297 0.000 2.789 33 F HA 0.258 4.782 4.527 -0.004 0.000 0.320 33 F C -0.572 175.071 175.800 -0.261 0.000 1.079 33 F CA -0.333 57.465 58.000 -0.338 0.000 1.205 33 F CB 0.230 39.001 39.000 -0.382 0.000 1.046 33 F HN 0.129 nan 8.300 nan 0.000 0.586 34 V N -0.547 118.874 119.914 -0.823 0.000 3.147 34 V HA 0.733 4.850 4.120 -0.005 0.000 0.306 34 V C -1.031 174.789 176.094 -0.455 0.000 1.209 34 V CA -1.237 60.756 62.300 -0.513 0.000 1.023 34 V CB 1.884 33.455 31.823 -0.420 0.000 1.059 34 V HN 0.455 nan 8.190 nan 0.000 0.435 35 R N 1.913 122.172 120.500 -0.401 0.000 2.561 35 R HA 0.636 4.973 4.340 -0.005 0.000 0.266 35 R C -2.629 173.379 176.300 -0.487 0.000 1.091 35 R CA -0.526 55.320 56.100 -0.424 0.000 0.927 35 R CB 2.270 32.382 30.300 -0.313 0.000 1.240 35 R HN 0.934 nan 8.270 nan 0.000 0.449 36 F N 3.780 123.335 119.950 -0.658 0.000 2.493 36 F HA 0.467 4.992 4.527 -0.003 0.000 0.329 36 F C -1.315 174.308 175.800 -0.296 0.000 1.126 36 F CA -0.543 57.157 58.000 -0.501 0.000 0.937 36 F CB 1.729 40.411 39.000 -0.531 0.000 1.146 36 F HN 0.490 nan 8.300 nan 0.000 0.442 37 D N 3.256 123.138 120.400 -0.863 0.000 2.542 37 D HA 0.151 4.788 4.640 -0.005 0.000 0.252 37 D C 0.583 176.465 176.300 -0.698 0.000 1.222 37 D CA -0.095 53.563 54.000 -0.569 0.000 0.895 37 D CB 1.957 42.551 40.800 -0.343 0.000 1.207 37 D HN 0.546 nan 8.370 nan 0.000 0.558 38 S N 2.360 117.796 115.700 -0.439 0.000 2.465 38 S HA -0.164 4.303 4.470 -0.005 0.000 0.241 38 S C 0.725 175.243 174.600 -0.138 0.000 1.000 38 S CA 0.440 58.518 58.200 -0.204 0.000 0.964 38 S CB -0.075 63.224 63.200 0.164 0.000 0.763 38 S HN 0.358 nan 8.310 nan 0.000 0.512 39 D N 2.728 123.041 120.400 -0.145 0.000 2.848 39 D HA 0.613 5.250 4.640 -0.005 0.000 0.232 39 D C 0.112 176.346 176.300 -0.109 0.000 1.107 39 D CA 0.456 54.397 54.000 -0.098 0.000 1.020 39 D CB -0.213 40.536 40.800 -0.084 0.000 1.148 39 D HN 0.605 nan 8.370 nan 0.000 0.453 40 A N 0.055 122.811 122.820 -0.107 0.000 2.602 40 A HA 0.395 4.713 4.320 -0.005 0.000 0.290 40 A C 0.865 178.417 177.584 -0.054 0.000 1.114 40 A CA -0.547 51.435 52.037 -0.091 0.000 0.683 40 A CB 1.257 20.180 19.000 -0.129 0.000 1.281 40 A HN -0.070 nan 8.150 nan 0.000 0.416 41 E N 0.092 120.269 120.200 -0.039 0.000 2.152 41 E HA -0.080 4.267 4.350 -0.005 0.000 0.192 41 E C 0.180 176.778 176.600 -0.003 0.000 0.983 41 E CA 1.430 57.821 56.400 -0.016 0.000 0.818 41 E CB 0.107 29.799 29.700 -0.015 0.000 0.758 41 E HN 0.555 nan 8.360 nan 0.000 0.467 42 N N 0.400 119.093 118.700 -0.012 0.000 2.672 42 N HA 0.095 4.832 4.740 -0.005 0.000 0.295 42 N C -2.742 172.770 175.510 0.003 0.000 1.924 42 N CA -1.494 51.563 53.050 0.012 0.000 0.851 42 N CB 0.575 39.070 38.487 0.012 0.000 1.281 42 N HN -0.182 nan 8.380 nan 0.000 0.494 43 P HA 0.001 nan 4.420 nan 0.000 0.261 43 P C -0.724 176.598 177.300 0.037 0.000 1.173 43 P CA 0.524 63.535 63.100 -0.149 0.000 0.760 43 P CB 0.606 32.143 31.700 -0.271 0.000 0.783 44 R N 2.125 122.616 120.500 -0.014 0.000 2.774 44 R HA 0.326 4.663 4.340 -0.005 0.000 0.272 44 R C -0.505 175.974 176.300 0.299 0.000 1.000 44 R CA -1.027 55.220 56.100 0.245 0.000 0.906 44 R CB 0.754 31.137 30.300 0.138 0.000 1.227 44 R HN 0.381 nan 8.270 nan 0.000 0.468 45 Y N 1.240 121.767 120.300 0.379 0.000 2.511 45 Y HA 0.055 4.603 4.550 -0.003 0.000 0.332 45 Y C 0.421 176.450 175.900 0.215 0.000 1.177 45 Y CA 1.147 59.466 58.100 0.365 0.000 1.422 45 Y CB 0.714 39.412 38.460 0.397 0.000 1.271 45 Y HN 0.406 nan 8.280 nan 0.000 0.550 46 E N 5.634 125.882 120.200 0.081 0.000 2.317 46 E HA 0.355 4.703 4.350 -0.005 0.000 0.270 46 E C -2.669 173.830 176.600 -0.169 0.000 0.885 46 E CA -2.423 53.862 56.400 -0.192 0.000 0.760 46 E CB 1.956 31.522 29.700 -0.222 0.000 1.227 46 E HN 0.291 nan 8.360 nan 0.000 0.434 47 P HA 0.129 nan 4.420 nan 0.000 0.275 47 P C -0.352 176.829 177.300 -0.199 0.000 1.227 47 P CA -0.209 62.792 63.100 -0.165 0.000 0.781 47 P CB 1.027 32.582 31.700 -0.242 0.000 0.906 48 R N 0.896 121.272 120.500 -0.207 0.000 2.509 48 R HA 0.427 4.765 4.340 -0.005 0.000 0.297 48 R C 0.253 176.419 176.300 -0.223 0.000 0.951 48 R CA -0.172 55.801 56.100 -0.211 0.000 1.103 48 R CB 0.724 30.889 30.300 -0.225 0.000 1.283 48 R HN 0.524 nan 8.270 nan 0.000 0.534 49 A N 0.765 123.381 122.820 -0.340 0.000 2.374 49 A HA 0.480 4.797 4.320 -0.005 0.000 0.305 49 A C 0.602 177.900 177.584 -0.477 0.000 1.053 49 A CA -0.664 51.077 52.037 -0.493 0.000 0.726 49 A CB 1.473 19.879 19.000 -0.989 0.000 1.229 49 A HN 0.052 nan 8.150 nan 0.000 0.431 50 R N 1.841 122.193 120.500 -0.246 0.000 2.159 50 R HA -0.136 4.201 4.340 -0.005 0.000 0.237 50 R C 1.228 177.534 176.300 0.011 0.000 1.131 50 R CA 2.005 58.052 56.100 -0.088 0.000 0.982 50 R CB -0.099 30.203 30.300 0.005 0.000 0.868 50 R HN 0.956 nan 8.270 nan 0.000 0.453 51 W N -0.895 120.456 121.300 0.084 0.000 2.825 51 W HA 0.073 4.730 4.660 -0.004 0.000 0.243 51 W C 0.786 177.389 176.519 0.140 0.000 1.293 51 W CA -0.033 57.368 57.345 0.093 0.000 1.403 51 W CB -0.398 29.106 29.460 0.072 0.000 1.134 51 W HN -0.032 nan 8.180 nan 0.000 0.666 52 M N 1.419 121.022 119.600 0.005 0.000 2.595 52 M HA 0.003 4.480 4.480 -0.005 0.000 0.248 52 M C 1.232 177.729 176.300 0.328 0.000 1.119 52 M CA 0.760 56.166 55.300 0.176 0.000 1.079 52 M CB -0.796 31.869 32.600 0.107 0.000 1.472 52 M HN 0.134 nan 8.290 nan 0.000 0.501 53 E N 0.011 120.338 120.200 0.212 0.000 2.515 53 E HA -0.152 4.195 4.350 -0.005 0.000 0.201 53 E C 1.388 178.129 176.600 0.235 0.000 1.071 53 E CA 0.419 56.940 56.400 0.203 0.000 0.880 53 E CB -0.055 29.702 29.700 0.094 0.000 0.828 53 E HN 0.609 nan 8.360 nan 0.000 0.540 54 Q N 0.493 120.438 119.800 0.242 0.000 2.472 54 Q HA -0.009 4.328 4.340 -0.005 0.000 0.208 54 Q C 0.062 176.173 176.000 0.185 0.000 0.958 54 Q CA 0.464 56.386 55.803 0.198 0.000 0.932 54 Q CB 0.375 29.231 28.738 0.197 0.000 1.007 54 Q HN 0.154 nan 8.270 nan 0.000 0.508 55 E N 0.766 121.100 120.200 0.223 0.000 2.227 55 E HA 0.264 4.611 4.350 -0.005 0.000 0.282 55 E C 0.071 176.856 176.600 0.309 0.000 1.015 55 E CA -0.131 56.330 56.400 0.101 0.000 0.823 55 E CB 1.351 30.822 29.700 -0.382 0.000 1.081 55 E HN 0.179 nan 8.360 nan 0.000 0.396 56 G N 2.897 111.832 108.800 0.225 0.000 2.621 56 G HA2 0.138 4.095 3.960 -0.005 0.000 0.271 56 G HA3 0.138 4.095 3.960 -0.005 0.000 0.271 56 G C -1.281 173.845 174.900 0.377 0.000 1.236 56 G CA -0.859 44.406 45.100 0.275 0.000 0.958 56 G HN 0.304 nan 8.290 nan 0.000 0.512 57 P HA -0.144 nan 4.420 nan 0.000 0.217 57 P C 1.128 178.588 177.300 0.268 0.000 1.148 57 P CA 1.382 64.689 63.100 0.345 0.000 0.828 57 P CB 0.299 32.126 31.700 0.211 0.000 0.783 58 E N -1.261 119.053 120.200 0.189 0.000 2.077 58 E HA -0.209 4.138 4.350 -0.005 0.000 0.193 58 E C 2.172 178.822 176.600 0.082 0.000 0.989 58 E CA 0.901 57.377 56.400 0.126 0.000 0.800 58 E CB -0.650 29.119 29.700 0.114 0.000 0.746 58 E HN 0.270 nan 8.360 nan 0.000 0.452 59 Y N -0.217 120.042 120.300 -0.069 0.000 2.089 59 Y HA -0.280 4.267 4.550 -0.005 0.000 0.282 59 Y C 1.677 177.361 175.900 -0.361 0.000 1.139 59 Y CA 1.898 59.837 58.100 -0.268 0.000 1.123 59 Y CB -0.518 37.673 38.460 -0.449 0.000 0.980 59 Y HN 0.084 nan 8.280 nan 0.000 0.493 60 W N 0.551 121.933 121.300 0.136 0.000 2.338 60 W HA -0.182 4.475 4.660 -0.005 0.000 0.304 60 W C 2.509 178.996 176.519 -0.053 0.000 1.212 60 W CA 1.415 58.783 57.345 0.038 0.000 1.264 60 W CB -0.667 28.889 29.460 0.161 0.000 1.142 60 W HN 0.159 nan 8.180 nan 0.000 0.512 61 E N 1.215 121.514 120.200 0.164 0.000 2.051 61 E HA -0.247 4.100 4.350 -0.005 0.000 0.192 61 E C 2.155 178.730 176.600 -0.042 0.000 0.991 61 E CA 1.883 58.332 56.400 0.082 0.000 0.799 61 E CB -0.369 29.382 29.700 0.085 0.000 0.748 61 E HN 0.227 nan 8.360 nan 0.000 0.449 62 R N -0.009 120.410 120.500 -0.134 0.000 2.075 62 R HA -0.112 4.226 4.340 -0.005 0.000 0.232 62 R C 1.942 178.030 176.300 -0.353 0.000 1.126 62 R CA 1.541 57.517 56.100 -0.206 0.000 0.963 62 R CB -0.121 30.059 30.300 -0.198 0.000 0.858 62 R HN 0.090 nan 8.270 nan 0.000 0.435 63 E N 0.024 119.872 120.200 -0.587 0.000 2.106 63 E HA -0.111 4.236 4.350 -0.005 0.000 0.192 63 E C 1.954 178.200 176.600 -0.589 0.000 0.984 63 E CA 1.624 57.490 56.400 -0.889 0.000 0.806 63 E CB -0.334 28.460 29.700 -1.509 0.000 0.750 63 E HN 0.378 nan 8.360 nan 0.000 0.458 64 T N 1.804 116.238 114.554 -0.200 0.000 2.737 64 T HA -0.125 4.223 4.350 -0.005 0.000 0.265 64 T C 1.777 176.440 174.700 -0.062 0.000 1.038 64 T CA 1.017 63.156 62.100 0.065 0.000 1.144 64 T CB -0.022 68.972 68.868 0.210 0.000 0.866 64 T HN 0.060 nan 8.240 nan 0.000 0.434 65 Q N 0.866 120.616 119.800 -0.083 0.000 2.119 65 Q HA -0.016 4.322 4.340 -0.005 0.000 0.201 65 Q C 2.248 178.168 176.000 -0.134 0.000 0.972 65 Q CA 1.211 56.966 55.803 -0.079 0.000 0.847 65 Q CB -0.309 28.394 28.738 -0.058 0.000 0.903 65 Q HN 0.507 nan 8.270 nan 0.000 0.433 66 K N 0.456 120.740 120.400 -0.193 0.000 2.097 66 K HA -0.064 4.253 4.320 -0.005 0.000 0.205 66 K C 1.971 178.445 176.600 -0.209 0.000 1.050 66 K CA 1.120 57.286 56.287 -0.201 0.000 0.938 66 K CB -0.062 32.281 32.500 -0.261 0.000 0.718 66 K HN 0.113 nan 8.250 nan 0.000 0.442 67 A N 1.329 123.979 122.820 -0.283 0.000 1.902 67 A HA -0.163 4.155 4.320 -0.005 0.000 0.217 67 A C 1.861 179.207 177.584 -0.396 0.000 1.181 67 A CA 1.718 53.528 52.037 -0.380 0.000 0.623 67 A CB -0.360 18.119 19.000 -0.869 0.000 0.818 67 A HN 0.332 nan 8.150 nan 0.000 0.443 68 K N -0.617 119.592 120.400 -0.319 0.000 2.148 68 K HA -0.054 4.264 4.320 -0.005 0.000 0.204 68 K C 2.026 178.547 176.600 -0.131 0.000 1.050 68 K CA 0.989 57.189 56.287 -0.144 0.000 0.942 68 K CB -0.333 32.154 32.500 -0.023 0.000 0.724 68 K HN 0.466 nan 8.250 nan 0.000 0.446 69 G N 1.266 109.988 108.800 -0.131 0.000 2.394 69 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.215 69 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.215 69 G C 1.323 176.151 174.900 -0.120 0.000 1.165 69 G CA 0.445 45.482 45.100 -0.104 0.000 0.784 69 G HN 0.163 nan 8.290 nan 0.000 0.535 70 N N 0.653 119.274 118.700 -0.132 0.000 2.120 70 N HA -0.104 4.633 4.740 -0.005 0.000 0.188 70 N C 2.019 177.377 175.510 -0.253 0.000 1.024 70 N CA 1.217 54.225 53.050 -0.069 0.000 0.852 70 N CB -0.381 38.148 38.487 0.070 0.000 1.003 70 N HN 0.587 nan 8.380 nan 0.000 0.424 71 E N 0.503 120.315 120.200 -0.647 0.000 2.130 71 E HA -0.280 4.068 4.350 -0.005 0.000 0.196 71 E C 1.755 178.195 176.600 -0.267 0.000 0.998 71 E CA 1.231 57.123 56.400 -0.846 0.000 0.806 71 E CB 0.064 29.497 29.700 -0.445 0.000 0.738 71 E HN 0.152 nan 8.360 nan 0.000 0.459 72 Q N 0.403 120.109 119.800 -0.156 0.000 2.084 72 Q HA -0.125 4.212 4.340 -0.005 0.000 0.202 72 Q C 2.116 178.074 176.000 -0.071 0.000 0.978 72 Q CA 1.961 57.717 55.803 -0.078 0.000 0.844 72 Q CB -0.603 28.097 28.738 -0.064 0.000 0.898 72 Q HN 0.188 nan 8.270 nan 0.000 0.426 73 S N -1.170 114.471 115.700 -0.098 0.000 2.368 73 S HA -0.097 4.370 4.470 -0.005 0.000 0.225 73 S C 1.576 176.037 174.600 -0.233 0.000 1.030 73 S CA 1.137 59.237 58.200 -0.168 0.000 0.999 73 S CB -0.383 62.688 63.200 -0.216 0.000 0.844 73 S HN 0.484 nan 8.310 nan 0.000 0.459 74 F N 1.678 121.578 119.950 -0.083 0.000 2.259 74 F HA 0.151 4.676 4.527 -0.003 0.000 0.298 74 F C 2.538 178.338 175.800 -0.000 0.000 1.088 74 F CA 1.132 59.129 58.000 -0.006 0.000 1.358 74 F CB -0.360 38.668 39.000 0.045 0.000 1.040 74 F HN 0.157 nan 8.300 nan 0.000 0.505 75 R N 0.487 121.053 120.500 0.111 0.000 2.073 75 R HA -0.142 4.195 4.340 -0.005 0.000 0.234 75 R C 2.037 178.355 176.300 0.030 0.000 1.134 75 R CA 1.764 57.909 56.100 0.074 0.000 0.952 75 R CB -0.559 29.764 30.300 0.038 0.000 0.850 75 R HN 0.176 nan 8.270 nan 0.000 0.433 76 V N 1.581 121.486 119.914 -0.015 0.000 2.307 76 V HA -0.217 3.900 4.120 -0.005 0.000 0.245 76 V C 1.822 177.879 176.094 -0.061 0.000 1.045 76 V CA 2.022 64.298 62.300 -0.041 0.000 1.024 76 V CB -0.498 31.288 31.823 -0.062 0.000 0.651 76 V HN 0.364 nan 8.190 nan 0.000 0.449 77 D N 0.094 120.437 120.400 -0.095 0.000 2.149 77 D HA -0.136 4.501 4.640 -0.005 0.000 0.198 77 D C 2.154 178.396 176.300 -0.097 0.000 0.990 77 D CA 1.178 55.096 54.000 -0.137 0.000 0.839 77 D CB -0.180 40.495 40.800 -0.209 0.000 0.948 77 D HN 0.339 nan 8.370 nan 0.000 0.460 78 L N 0.458 121.684 121.223 0.005 0.000 2.042 78 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 78 L C 2.672 179.548 176.870 0.010 0.000 1.076 78 L CA 1.145 56.018 54.840 0.056 0.000 0.749 78 L CB -0.192 41.951 42.059 0.140 0.000 0.893 78 L HN -0.037 nan 8.230 nan 0.000 0.432 79 R N -0.480 120.020 120.500 0.001 0.000 2.073 79 R HA -0.144 4.193 4.340 -0.005 0.000 0.234 79 R C 2.402 178.678 176.300 -0.038 0.000 1.134 79 R CA 2.027 58.123 56.100 -0.007 0.000 0.952 79 R CB -0.752 29.545 30.300 -0.006 0.000 0.850 79 R HN 0.522 nan 8.270 nan 0.000 0.433 80 T N -0.632 113.880 114.554 -0.070 0.000 2.904 80 T HA -0.015 4.332 4.350 -0.005 0.000 0.267 80 T C 2.043 176.678 174.700 -0.109 0.000 1.059 80 T CA 0.665 62.712 62.100 -0.088 0.000 1.137 80 T CB -0.241 68.565 68.868 -0.104 0.000 0.879 80 T HN 0.093 nan 8.240 nan 0.000 0.467 81 L N 0.188 121.311 121.223 -0.167 0.000 2.131 81 L HA 0.068 4.405 4.340 -0.005 0.000 0.210 81 L C 2.743 179.588 176.870 -0.043 0.000 1.092 81 L CA 0.915 55.625 54.840 -0.216 0.000 0.759 81 L CB -0.576 41.074 42.059 -0.683 0.000 0.903 81 L HN 0.259 nan 8.230 nan 0.000 0.435 82 L N -0.579 120.609 121.223 -0.058 0.000 2.012 82 L HA -0.196 4.142 4.340 -0.005 0.000 0.210 82 L C 2.627 179.507 176.870 0.017 0.000 1.073 82 L CA 1.604 56.428 54.840 -0.027 0.000 0.748 82 L CB -1.121 40.927 42.059 -0.019 0.000 0.891 82 L HN 0.348 nan 8.230 nan 0.000 0.431 83 G N -1.137 107.658 108.800 -0.009 0.000 2.402 83 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.216 83 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.216 83 G C 1.607 176.487 174.900 -0.033 0.000 1.162 83 G CA 0.871 45.960 45.100 -0.017 0.000 0.777 83 G HN 0.418 nan 8.290 nan 0.000 0.539 84 C N -0.701 118.561 119.300 -0.062 0.000 2.425 84 C HA 0.011 4.468 4.460 -0.005 0.000 0.277 84 C C 2.135 176.983 174.990 -0.237 0.000 1.280 84 C CA 0.324 59.241 59.018 -0.168 0.000 1.744 84 C CB -1.024 26.572 27.740 -0.240 0.000 1.989 84 C HN 0.528 nan 8.230 nan 0.000 0.491 85 Y N 0.327 120.603 120.300 -0.039 0.000 2.468 85 Y HA 0.175 4.723 4.550 -0.003 0.000 0.268 85 Y C 1.076 176.982 175.900 0.010 0.000 1.177 85 Y CA 0.307 58.414 58.100 0.012 0.000 1.265 85 Y CB -0.625 37.883 38.460 0.080 0.000 1.103 85 Y HN 0.288 nan 8.280 nan 0.000 0.522 86 N N 1.709 120.465 118.700 0.092 0.000 2.714 86 N HA -0.241 4.496 4.740 -0.005 0.000 0.253 86 N C -1.012 174.549 175.510 0.084 0.000 1.024 86 N CA 0.586 53.673 53.050 0.062 0.000 0.726 86 N CB -0.875 37.638 38.487 0.043 0.000 0.908 86 N HN 0.507 nan 8.380 nan 0.000 0.542 87 Q N -0.277 119.572 119.800 0.082 0.000 2.257 87 Q HA 0.448 4.786 4.340 -0.005 0.000 0.262 87 Q C -0.037 176.013 176.000 0.084 0.000 0.997 87 Q CA -0.796 55.059 55.803 0.087 0.000 0.873 87 Q CB 1.578 30.332 28.738 0.027 0.000 1.312 87 Q HN 0.367 nan 8.270 nan 0.000 0.450 88 S N 0.620 116.388 115.700 0.113 0.000 2.560 88 S HA 0.003 4.471 4.470 -0.005 0.000 0.284 88 S C 0.675 175.342 174.600 0.112 0.000 1.327 88 S CA -0.004 58.254 58.200 0.096 0.000 1.055 88 S CB 0.481 63.733 63.200 0.087 0.000 0.868 88 S HN 0.561 nan 8.310 nan 0.000 0.506 89 K N 3.046 123.493 120.400 0.078 0.000 2.504 89 K HA 0.009 4.326 4.320 -0.005 0.000 0.195 89 K C 1.738 178.386 176.600 0.081 0.000 1.036 89 K CA 0.785 57.119 56.287 0.078 0.000 0.984 89 K CB -0.217 32.314 32.500 0.052 0.000 0.788 89 K HN 0.771 nan 8.250 nan 0.000 0.488 90 G N 0.767 109.611 108.800 0.073 0.000 2.939 90 G HA2 0.031 3.988 3.960 -0.005 0.000 0.210 90 G HA3 0.031 3.988 3.960 -0.005 0.000 0.210 90 G C 0.514 175.443 174.900 0.048 0.000 1.160 90 G CA -0.079 45.053 45.100 0.053 0.000 0.770 90 G HN 0.258 nan 8.290 nan 0.000 0.543 91 G N -0.230 108.618 108.800 0.081 0.000 2.451 91 G HA2 0.424 4.381 3.960 -0.005 0.000 0.303 91 G HA3 0.424 4.381 3.960 -0.005 0.000 0.303 91 G C -0.385 174.478 174.900 -0.062 0.000 1.166 91 G CA -0.117 44.981 45.100 -0.004 0.000 0.884 91 G HN 0.180 nan 8.290 nan 0.000 0.514 92 S N -0.088 115.473 115.700 -0.232 0.000 2.525 92 S HA 0.554 5.021 4.470 -0.005 0.000 0.278 92 S C -0.510 173.776 174.600 -0.522 0.000 1.234 92 S CA -0.713 57.365 58.200 -0.204 0.000 1.058 92 S CB 0.299 63.420 63.200 -0.133 0.000 0.983 92 S HN 0.581 nan 8.310 nan 0.000 0.495 93 H N 1.619 120.681 119.070 -0.013 0.000 2.928 93 H HA 0.472 5.027 4.556 -0.002 0.000 0.371 93 H C -0.803 174.512 175.328 -0.022 0.000 1.186 93 H CA -0.598 55.402 56.048 -0.081 0.000 1.134 93 H CB 2.009 31.755 29.762 -0.027 0.000 1.824 93 H HN 0.547 nan 8.280 nan 0.000 0.554 94 T N 2.334 116.901 114.554 0.021 0.000 2.876 94 T HA 0.512 4.860 4.350 -0.005 0.000 0.289 94 T C 0.245 175.053 174.700 0.180 0.000 1.014 94 T CA -0.593 61.555 62.100 0.080 0.000 0.986 94 T CB 1.289 70.162 68.868 0.009 0.000 1.021 94 T HN 0.287 nan 8.240 nan 0.000 0.458 95 I N 2.540 123.262 120.570 0.253 0.000 2.474 95 I HA 0.454 4.621 4.170 -0.005 0.000 0.294 95 I C -0.203 176.044 176.117 0.216 0.000 1.005 95 I CA -0.761 60.737 61.300 0.331 0.000 1.113 95 I CB 2.022 40.305 38.000 0.471 0.000 1.289 95 I HN 0.427 nan 8.210 nan 0.000 0.436 96 Q N 4.308 124.224 119.800 0.193 0.000 2.397 96 Q HA 0.773 5.110 4.340 -0.005 0.000 0.275 96 Q C -1.551 174.470 176.000 0.034 0.000 1.090 96 Q CA -0.797 55.052 55.803 0.078 0.000 0.809 96 Q CB 3.600 32.371 28.738 0.055 0.000 1.362 96 Q HN 0.394 nan 8.270 nan 0.000 0.431 97 V N 2.160 122.017 119.914 -0.095 0.000 2.841 97 V HA 0.568 4.685 4.120 -0.005 0.000 0.310 97 V C -0.919 175.029 176.094 -0.244 0.000 1.090 97 V CA -0.675 61.484 62.300 -0.235 0.000 0.930 97 V CB 2.153 33.768 31.823 -0.346 0.000 1.014 97 V HN 0.668 nan 8.190 nan 0.000 0.425 98 I N 2.644 123.055 120.570 -0.265 0.000 2.418 98 I HA 0.594 4.761 4.170 -0.005 0.000 0.287 98 I C -0.380 175.684 176.117 -0.087 0.000 1.008 98 I CA -0.109 60.959 61.300 -0.386 0.000 1.104 98 I CB 1.977 39.618 38.000 -0.598 0.000 1.264 98 I HN 0.653 nan 8.210 nan 0.000 0.438 99 S N 4.136 119.874 115.700 0.062 0.000 2.557 99 S HA 0.957 5.424 4.470 -0.005 0.000 0.291 99 S C -0.482 174.355 174.600 0.394 0.000 1.116 99 S CA -0.190 58.152 58.200 0.237 0.000 0.992 99 S CB 1.730 65.052 63.200 0.204 0.000 1.028 99 S HN 0.992 nan 8.310 nan 0.000 0.484 100 G N 1.464 110.534 108.800 0.450 0.000 2.327 100 G HA2 0.423 4.380 3.960 -0.005 0.000 0.291 100 G HA3 0.423 4.380 3.960 -0.005 0.000 0.291 100 G C -1.007 174.147 174.900 0.423 0.000 1.290 100 G CA 0.029 45.417 45.100 0.479 0.000 0.857 100 G HN 1.646 nan 8.290 nan 0.000 0.520 101 c N -1.272 117.536 118.600 0.347 0.000 2.802 101 c HA 0.916 5.483 4.570 -0.005 0.000 0.307 101 c C -0.502 173.732 174.090 0.240 0.000 1.222 101 c CA -0.965 55.512 56.329 0.248 0.000 1.580 101 c CB 1.374 43.975 42.510 0.151 0.000 2.119 101 c HN 1.083 nan 8.230 nan 0.000 0.479 102 E N 1.292 121.606 120.200 0.189 0.000 2.176 102 E HA 0.714 5.061 4.350 -0.005 0.000 0.267 102 E C -1.449 175.210 176.600 0.099 0.000 0.893 102 E CA -0.439 56.062 56.400 0.167 0.000 0.761 102 E CB 1.765 31.581 29.700 0.193 0.000 1.133 102 E HN 0.693 nan 8.360 nan 0.000 0.409 103 V N 3.254 123.226 119.914 0.097 0.000 2.680 103 V HA 0.573 4.691 4.120 -0.005 0.000 0.309 103 V C 0.722 176.846 176.094 0.049 0.000 1.052 103 V CA -0.535 61.805 62.300 0.066 0.000 0.908 103 V CB 1.803 33.670 31.823 0.074 0.000 1.001 103 V HN 0.834 nan 8.190 nan 0.000 0.431 104 G N 1.358 110.172 108.800 0.024 0.000 2.616 104 G HA2 0.353 4.310 3.960 -0.005 0.000 0.268 104 G HA3 0.353 4.310 3.960 -0.005 0.000 0.268 104 G C 1.154 176.063 174.900 0.015 0.000 1.213 104 G CA 0.337 45.439 45.100 0.004 0.000 0.926 104 G HN 0.981 nan 8.290 nan 0.000 0.523 105 S N -0.715 114.983 115.700 -0.003 0.000 2.442 105 S HA -0.157 4.310 4.470 -0.005 0.000 0.236 105 S C 1.409 176.019 174.600 0.017 0.000 1.007 105 S CA 1.667 59.875 58.200 0.013 0.000 0.965 105 S CB -0.161 63.035 63.200 -0.006 0.000 0.773 105 S HN 0.664 nan 8.310 nan 0.000 0.504 106 D N 0.204 120.608 120.400 0.007 0.000 2.340 106 D HA 0.260 4.898 4.640 -0.005 0.000 0.220 106 D C 1.403 177.704 176.300 0.002 0.000 1.039 106 D CA 0.538 54.539 54.000 0.002 0.000 0.866 106 D CB -0.672 40.126 40.800 -0.004 0.000 0.913 106 D HN 0.570 nan 8.370 nan 0.000 0.523 107 G N 0.302 109.108 108.800 0.011 0.000 2.176 107 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.253 107 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.253 107 G C 0.224 175.125 174.900 0.002 0.000 0.979 107 G CA -0.154 44.950 45.100 0.008 0.000 0.641 107 G HN 0.410 nan 8.290 nan 0.000 0.530 108 R N -0.430 120.070 120.500 0.001 0.000 2.459 108 R HA 0.516 4.853 4.340 -0.005 0.000 0.281 108 R C 0.226 176.527 176.300 0.001 0.000 1.050 108 R CA -0.909 55.188 56.100 -0.004 0.000 1.055 108 R CB 1.338 31.633 30.300 -0.008 0.000 1.045 108 R HN 0.231 nan 8.270 nan 0.000 0.495 109 L N 3.268 124.488 121.223 -0.004 0.000 2.462 109 L HA -0.004 4.334 4.340 -0.005 0.000 0.272 109 L C 0.676 177.541 176.870 -0.009 0.000 1.166 109 L CA 0.752 55.591 54.840 -0.001 0.000 0.880 109 L CB 0.345 42.397 42.059 -0.011 0.000 1.142 109 L HN 0.669 nan 8.230 nan 0.000 0.473 110 L N 4.059 125.281 121.223 -0.002 0.000 2.221 110 L HA 0.300 4.637 4.340 -0.005 0.000 0.202 110 L C 0.909 177.754 176.870 -0.041 0.000 1.074 110 L CA 0.182 55.016 54.840 -0.011 0.000 0.795 110 L CB 0.041 42.105 42.059 0.008 0.000 0.960 110 L HN 0.666 nan 8.230 nan 0.000 0.458 111 R N -0.999 119.466 120.500 -0.058 0.000 2.629 111 R HA 0.503 4.840 4.340 -0.005 0.000 0.266 111 R C -1.327 174.835 176.300 -0.231 0.000 1.051 111 R CA -0.408 55.581 56.100 -0.184 0.000 0.895 111 R CB 1.875 32.017 30.300 -0.263 0.000 1.246 111 R HN -0.003 nan 8.270 nan 0.000 0.459 112 G N 1.834 110.437 108.800 -0.329 0.000 2.452 112 G HA2 0.615 4.572 3.960 -0.005 0.000 0.324 112 G HA3 0.615 4.572 3.960 -0.005 0.000 0.324 112 G C -1.865 172.822 174.900 -0.355 0.000 1.214 112 G CA -0.260 44.724 45.100 -0.195 0.000 0.947 112 G HN 0.347 nan 8.290 nan 0.000 0.478 113 Y N -0.321 120.056 120.300 0.127 0.000 2.442 113 Y HA 0.602 5.150 4.550 -0.003 0.000 0.344 113 Y C 0.038 176.035 175.900 0.161 0.000 0.976 113 Y CA -0.896 57.279 58.100 0.124 0.000 1.040 113 Y CB 3.137 41.659 38.460 0.103 0.000 1.228 113 Y HN 0.494 nan 8.280 nan 0.000 0.451 114 Q N 3.335 123.344 119.800 0.348 0.000 2.961 114 Q HA 0.303 4.641 4.340 -0.005 0.000 0.223 114 Q C -1.890 174.367 176.000 0.427 0.000 0.859 114 Q CA -0.567 55.445 55.803 0.348 0.000 0.771 114 Q CB 0.887 29.869 28.738 0.407 0.000 1.389 114 Q HN 0.702 nan 8.270 nan 0.000 0.460 115 Q N 1.739 121.709 119.800 0.284 0.000 2.356 115 Q HA 0.583 4.920 4.340 -0.005 0.000 0.270 115 Q C -1.125 175.019 176.000 0.238 0.000 1.058 115 Q CA -0.941 55.061 55.803 0.332 0.000 0.802 115 Q CB 1.900 30.776 28.738 0.231 0.000 1.303 115 Q HN 0.373 nan 8.270 nan 0.000 0.444 116 Y N 0.335 120.807 120.300 0.286 0.000 2.509 116 Y HA 0.791 5.338 4.550 -0.005 0.000 0.341 116 Y C -0.342 175.714 175.900 0.261 0.000 1.038 116 Y CA -0.737 57.529 58.100 0.277 0.000 1.089 116 Y CB 2.607 41.265 38.460 0.330 0.000 1.241 116 Y HN 0.879 nan 8.280 nan 0.000 0.468 117 A N 1.682 124.733 122.820 0.385 0.000 2.486 117 A HA 0.655 4.972 4.320 -0.005 0.000 0.300 117 A C -2.468 175.297 177.584 0.303 0.000 1.048 117 A CA -0.654 51.567 52.037 0.306 0.000 0.696 117 A CB 1.133 20.243 19.000 0.184 0.000 1.278 117 A HN 0.609 nan 8.150 nan 0.000 0.405 118 Y N 1.459 121.823 120.300 0.107 0.000 2.341 118 Y HA 0.449 4.997 4.550 -0.003 0.000 0.338 118 Y C -0.139 175.756 175.900 -0.008 0.000 0.965 118 Y CA -0.979 57.114 58.100 -0.011 0.000 1.108 118 Y CB 1.128 39.497 38.460 -0.152 0.000 1.180 118 Y HN 0.884 nan 8.280 nan 0.000 0.458 119 D N 4.499 124.670 120.400 -0.382 0.000 2.701 119 D HA -0.190 4.448 4.640 -0.005 0.000 0.235 119 D C 1.173 177.398 176.300 -0.124 0.000 1.155 119 D CA 1.939 55.746 54.000 -0.320 0.000 0.649 119 D CB -1.155 39.361 40.800 -0.472 0.000 1.050 119 D HN 1.256 nan 8.370 nan 0.000 0.425 120 G N -1.931 106.848 108.800 -0.034 0.000 2.159 120 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.256 120 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.256 120 G C 0.434 175.356 174.900 0.036 0.000 0.977 120 G CA 0.397 45.501 45.100 0.006 0.000 0.652 120 G HN 0.622 nan 8.290 nan 0.000 0.531 121 C N 1.005 120.341 119.300 0.060 0.000 2.455 121 C HA 0.593 5.050 4.460 -0.005 0.000 0.320 121 C C 0.178 175.267 174.990 0.164 0.000 1.226 121 C CA -1.347 57.728 59.018 0.095 0.000 1.569 121 C CB 1.410 29.201 27.740 0.086 0.000 2.200 121 C HN 0.454 nan 8.230 nan 0.000 0.491 122 D N 0.673 121.165 120.400 0.153 0.000 2.571 122 D HA -0.020 4.617 4.640 -0.005 0.000 0.231 122 D C -0.014 176.439 176.300 0.254 0.000 1.133 122 D CA 0.737 54.852 54.000 0.192 0.000 0.862 122 D CB 0.509 41.394 40.800 0.142 0.000 1.179 122 D HN 0.732 nan 8.370 nan 0.000 0.474 123 Y N 2.457 122.855 120.300 0.164 0.000 2.740 123 Y HA 0.395 4.942 4.550 -0.004 0.000 0.257 123 Y C 0.178 176.125 175.900 0.077 0.000 1.064 123 Y CA 0.037 58.215 58.100 0.131 0.000 1.351 123 Y CB 0.702 39.252 38.460 0.149 0.000 1.439 123 Y HN 0.425 nan 8.280 nan 0.000 0.488 124 I N 0.654 121.366 120.570 0.237 0.000 2.841 124 I HA 0.649 4.816 4.170 -0.005 0.000 0.298 124 I C -1.889 174.474 176.117 0.409 0.000 1.304 124 I CA -0.984 60.401 61.300 0.141 0.000 1.019 124 I CB 2.091 40.017 38.000 -0.123 0.000 1.282 124 I HN 0.177 nan 8.210 nan 0.000 0.432 125 A N 5.871 128.960 122.820 0.448 0.000 2.549 125 A HA 0.668 4.986 4.320 -0.005 0.000 0.297 125 A C -1.887 176.026 177.584 0.548 0.000 1.061 125 A CA -0.520 51.823 52.037 0.510 0.000 0.690 125 A CB 1.747 20.945 19.000 0.329 0.000 1.287 125 A HN 0.628 nan 8.150 nan 0.000 0.402 126 L N 2.096 123.580 121.223 0.435 0.000 2.319 126 L HA 0.338 4.675 4.340 -0.005 0.000 0.280 126 L C 0.007 176.858 176.870 -0.032 0.000 1.099 126 L CA -0.152 54.661 54.840 -0.045 0.000 0.828 126 L CB 0.181 42.105 42.059 -0.226 0.000 1.150 126 L HN 0.699 nan 8.230 nan 0.000 0.442 127 N N 3.425 122.061 118.700 -0.108 0.000 2.399 127 N HA 0.026 4.764 4.740 -0.005 0.000 0.250 127 N C 0.732 176.184 175.510 -0.097 0.000 1.272 127 N CA -0.165 52.851 53.050 -0.056 0.000 0.928 127 N CB 0.452 38.910 38.487 -0.049 0.000 1.158 127 N HN 0.624 nan 8.380 nan 0.000 0.463 128 E N 0.079 120.235 120.200 -0.073 0.000 2.267 128 E HA -0.209 4.138 4.350 -0.005 0.000 0.197 128 E C 0.438 176.979 176.600 -0.100 0.000 0.998 128 E CA 1.057 57.397 56.400 -0.101 0.000 0.830 128 E CB -0.076 29.578 29.700 -0.076 0.000 0.751 128 E HN 0.573 nan 8.360 nan 0.000 0.491 129 D N 0.637 120.982 120.400 -0.091 0.000 2.371 129 D HA -0.144 4.493 4.640 -0.005 0.000 0.221 129 D C 1.034 177.269 176.300 -0.108 0.000 0.986 129 D CA 0.243 54.192 54.000 -0.084 0.000 0.899 129 D CB -0.369 40.389 40.800 -0.070 0.000 0.902 129 D HN 0.181 nan 8.370 nan 0.000 0.530 130 L N -1.606 119.528 121.223 -0.148 0.000 4.179 130 L HA -0.319 4.018 4.340 -0.005 0.000 0.418 130 L C 0.996 177.745 176.870 -0.202 0.000 1.168 130 L CA 1.027 55.762 54.840 -0.175 0.000 0.972 130 L CB -1.570 40.424 42.059 -0.108 0.000 2.005 130 L HN 0.218 nan 8.230 nan 0.000 0.935 131 K N -1.258 119.010 120.400 -0.219 0.000 2.511 131 K HA 0.165 4.482 4.320 -0.005 0.000 0.206 131 K C 0.852 177.300 176.600 -0.253 0.000 1.333 131 K CA 0.909 57.084 56.287 -0.186 0.000 0.957 131 K CB 1.003 33.448 32.500 -0.092 0.000 1.172 131 K HN 0.454 nan 8.250 nan 0.000 0.547 132 T N -1.644 112.738 114.554 -0.287 0.000 2.942 132 T HA 0.556 4.903 4.350 -0.005 0.000 0.289 132 T C -1.055 173.430 174.700 -0.358 0.000 1.044 132 T CA -0.838 61.125 62.100 -0.228 0.000 1.023 132 T CB 1.224 70.064 68.868 -0.045 0.000 1.123 132 T HN 0.087 nan 8.240 nan 0.000 0.512 133 W N 0.001 121.362 121.300 0.101 0.000 2.706 133 W HA 0.592 5.249 4.660 -0.005 0.000 0.346 133 W C -0.326 176.230 176.519 0.062 0.000 1.071 133 W CA -0.785 56.626 57.345 0.110 0.000 1.206 133 W CB 1.972 31.514 29.460 0.136 0.000 1.413 133 W HN 0.575 nan 8.180 nan 0.000 0.542 134 T N 2.397 117.140 114.554 0.315 0.000 2.809 134 T HA 0.611 4.959 4.350 -0.005 0.000 0.296 134 T C -0.309 174.461 174.700 0.115 0.000 1.015 134 T CA -0.447 61.754 62.100 0.169 0.000 0.954 134 T CB 0.627 69.574 68.868 0.132 0.000 0.950 134 T HN 0.490 nan 8.240 nan 0.000 0.450 135 A N 2.191 125.018 122.820 0.013 0.000 2.309 135 A HA 0.763 5.080 4.320 -0.005 0.000 0.298 135 A C 1.241 178.761 177.584 -0.106 0.000 1.165 135 A CA -0.519 51.440 52.037 -0.130 0.000 0.821 135 A CB 0.563 19.420 19.000 -0.239 0.000 1.102 135 A HN 0.940 nan 8.150 nan 0.000 0.500 136 A N 1.819 124.557 122.820 -0.136 0.000 2.081 136 A HA 0.373 4.690 4.320 -0.005 0.000 0.214 136 A C 0.588 178.136 177.584 -0.059 0.000 1.158 136 A CA 1.457 53.461 52.037 -0.055 0.000 0.724 136 A CB -0.227 18.779 19.000 0.011 0.000 0.826 136 A HN 0.927 nan 8.150 nan 0.000 0.463 137 D N -3.995 116.326 120.400 -0.132 0.000 2.752 137 D HA 0.331 4.968 4.640 -0.005 0.000 0.313 137 D C 0.570 176.767 176.300 -0.171 0.000 1.225 137 D CA -0.672 53.275 54.000 -0.089 0.000 0.976 137 D CB -0.058 40.752 40.800 0.018 0.000 1.443 137 D HN -0.186 nan 8.370 nan 0.000 0.515 138 M N -0.001 119.512 119.600 -0.145 0.000 2.229 138 M HA 0.045 4.522 4.480 -0.005 0.000 0.264 138 M C 1.960 178.107 176.300 -0.255 0.000 1.063 138 M CA 1.616 56.806 55.300 -0.183 0.000 1.114 138 M CB -1.427 31.088 32.600 -0.142 0.000 1.387 138 M HN 0.686 nan 8.290 nan 0.000 0.420 139 A N 0.350 122.997 122.820 -0.288 0.000 1.902 139 A HA 0.021 4.338 4.320 -0.005 0.000 0.217 139 A C 2.404 179.782 177.584 -0.343 0.000 1.181 139 A CA 1.983 53.836 52.037 -0.306 0.000 0.623 139 A CB -0.854 17.932 19.000 -0.356 0.000 0.818 139 A HN 0.469 nan 8.150 nan 0.000 0.443 140 A N -0.544 121.925 122.820 -0.585 0.000 2.067 140 A HA 0.053 4.370 4.320 -0.005 0.000 0.219 140 A C 2.076 179.293 177.584 -0.613 0.000 1.158 140 A CA 1.213 52.694 52.037 -0.927 0.000 0.661 140 A CB -0.538 17.743 19.000 -1.199 0.000 0.801 140 A HN 0.477 nan 8.150 nan 0.000 0.452 141 L N -0.309 120.624 121.223 -0.482 0.000 2.083 141 L HA -0.177 4.160 4.340 -0.005 0.000 0.209 141 L C 2.224 178.652 176.870 -0.736 0.000 1.083 141 L CA 0.710 55.225 54.840 -0.541 0.000 0.752 141 L CB -0.372 41.441 42.059 -0.410 0.000 0.899 141 L HN 0.330 nan 8.230 nan 0.000 0.433 142 I N -0.614 119.651 120.570 -0.507 0.000 2.252 142 I HA -0.208 3.959 4.170 -0.005 0.000 0.245 142 I C 2.522 178.393 176.117 -0.411 0.000 1.102 142 I CA 1.455 62.523 61.300 -0.386 0.000 1.385 142 I CB -1.529 36.322 38.000 -0.249 0.000 1.064 142 I HN 0.233 nan 8.210 nan 0.000 0.414 143 T N 1.052 115.293 114.554 -0.520 0.000 2.684 143 T HA -0.238 4.109 4.350 -0.005 0.000 0.267 143 T C 1.972 176.155 174.700 -0.861 0.000 1.036 143 T CA 1.768 63.400 62.100 -0.779 0.000 1.148 143 T CB -0.170 68.147 68.868 -0.919 0.000 0.863 143 T HN 0.303 nan 8.240 nan 0.000 0.436 144 K N 0.332 120.322 120.400 -0.683 0.000 2.020 144 K HA -0.214 4.104 4.320 -0.005 0.000 0.212 144 K C 2.100 178.615 176.600 -0.141 0.000 1.050 144 K CA 1.829 57.845 56.287 -0.451 0.000 0.929 144 K CB -0.279 32.055 32.500 -0.277 0.000 0.714 144 K HN 0.603 nan 8.250 nan 0.000 0.443 145 H N -0.208 118.766 119.070 -0.160 0.000 2.353 145 H HA -0.082 4.472 4.556 -0.004 0.000 0.300 145 H C 2.143 177.444 175.328 -0.044 0.000 1.090 145 H CA 1.422 57.429 56.048 -0.069 0.000 1.327 145 H CB 0.145 29.861 29.762 -0.075 0.000 1.383 145 H HN 0.215 nan 8.280 nan 0.000 0.508 146 K N 0.093 120.501 120.400 0.013 0.000 2.057 146 K HA -0.174 4.144 4.320 -0.005 0.000 0.207 146 K C 1.850 178.552 176.600 0.170 0.000 1.049 146 K CA 1.233 57.541 56.287 0.034 0.000 0.931 146 K CB -0.036 32.429 32.500 -0.059 0.000 0.714 146 K HN 0.321 nan 8.250 nan 0.000 0.440 147 W N 1.809 123.021 121.300 -0.148 0.000 2.402 147 W HA -0.047 4.609 4.660 -0.005 0.000 0.286 147 W C 1.790 178.339 176.519 0.049 0.000 1.221 147 W CA 0.480 57.738 57.345 -0.145 0.000 1.257 147 W CB -0.656 28.505 29.460 -0.497 0.000 1.120 147 W HN 0.216 nan 8.180 nan 0.000 0.551 148 E N -0.304 120.078 120.200 0.304 0.000 2.031 148 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 148 E C 2.171 178.888 176.600 0.196 0.000 0.994 148 E CA 1.319 57.898 56.400 0.299 0.000 0.800 148 E CB -0.210 29.644 29.700 0.256 0.000 0.752 148 E HN 0.113 nan 8.360 nan 0.000 0.447 149 Q N -0.451 119.437 119.800 0.146 0.000 2.226 149 Q HA -0.080 4.257 4.340 -0.005 0.000 0.204 149 Q C 1.786 177.843 176.000 0.095 0.000 0.975 149 Q CA 1.226 57.087 55.803 0.097 0.000 0.866 149 Q CB -0.011 28.768 28.738 0.068 0.000 0.915 149 Q HN 0.217 nan 8.270 nan 0.000 0.440 150 A N -0.434 122.459 122.820 0.121 0.000 2.275 150 A HA 0.376 4.693 4.320 -0.005 0.000 0.212 150 A C 1.355 178.988 177.584 0.082 0.000 1.201 150 A CA 0.732 52.823 52.037 0.090 0.000 0.843 150 A CB -0.038 19.017 19.000 0.091 0.000 0.873 150 A HN 0.366 nan 8.150 nan 0.000 0.492 151 G N 0.192 109.066 108.800 0.123 0.000 2.198 151 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.257 151 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.257 151 G C 0.590 175.559 174.900 0.116 0.000 1.042 151 G CA 0.968 46.139 45.100 0.119 0.000 0.791 151 G HN 0.598 nan 8.290 nan 0.000 0.502 152 E N 0.265 120.549 120.200 0.140 0.000 2.110 152 E HA 0.100 4.447 4.350 -0.005 0.000 0.193 152 E C 2.679 179.426 176.600 0.244 0.000 0.988 152 E CA 2.336 58.767 56.400 0.052 0.000 0.804 152 E CB -0.530 28.984 29.700 -0.311 0.000 0.745 152 E HN 1.018 nan 8.360 nan 0.000 0.458 153 A N 0.713 123.773 122.820 0.400 0.000 1.933 153 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 153 A C 2.218 179.821 177.584 0.031 0.000 1.175 153 A CA 1.701 53.800 52.037 0.105 0.000 0.628 153 A CB -0.680 18.241 19.000 -0.130 0.000 0.814 153 A HN 0.456 nan 8.150 nan 0.000 0.444 154 E N -0.346 119.891 120.200 0.061 0.000 2.051 154 E HA -0.249 4.098 4.350 -0.005 0.000 0.192 154 E C 2.305 178.932 176.600 0.046 0.000 0.991 154 E CA 1.269 57.693 56.400 0.039 0.000 0.799 154 E CB -0.170 29.557 29.700 0.045 0.000 0.748 154 E HN 0.592 nan 8.360 nan 0.000 0.449 155 R N 0.282 120.813 120.500 0.051 0.000 2.081 155 R HA -0.127 4.210 4.340 -0.005 0.000 0.235 155 R C 2.492 178.842 176.300 0.085 0.000 1.131 155 R CA 1.230 57.359 56.100 0.049 0.000 0.960 155 R CB -0.149 30.157 30.300 0.009 0.000 0.856 155 R HN 0.254 nan 8.270 nan 0.000 0.436 156 L N -0.210 121.064 121.223 0.085 0.000 2.109 156 L HA -0.093 4.244 4.340 -0.005 0.000 0.207 156 L C 2.800 179.759 176.870 0.149 0.000 1.086 156 L CA 1.135 56.056 54.840 0.134 0.000 0.760 156 L CB -0.545 41.587 42.059 0.121 0.000 0.910 156 L HN 0.265 nan 8.230 nan 0.000 0.437 157 R N 0.663 121.204 120.500 0.067 0.000 2.091 157 R HA -0.188 4.150 4.340 -0.005 0.000 0.238 157 R C 2.376 178.714 176.300 0.063 0.000 1.136 157 R CA 1.586 57.711 56.100 0.040 0.000 0.959 157 R CB -0.211 30.089 30.300 -0.001 0.000 0.856 157 R HN 0.329 nan 8.270 nan 0.000 0.437 158 A N 0.006 122.872 122.820 0.078 0.000 1.902 158 A HA -0.232 4.085 4.320 -0.005 0.000 0.217 158 A C 2.025 179.671 177.584 0.103 0.000 1.181 158 A CA 1.465 53.547 52.037 0.074 0.000 0.623 158 A CB -0.903 18.142 19.000 0.074 0.000 0.818 158 A HN 0.647 nan 8.150 nan 0.000 0.443 159 Y N 0.493 120.825 120.300 0.053 0.000 2.145 159 Y HA -0.140 4.407 4.550 -0.005 0.000 0.286 159 Y C 1.933 177.895 175.900 0.103 0.000 1.145 159 Y CA 1.883 60.033 58.100 0.084 0.000 1.148 159 Y CB -0.339 38.173 38.460 0.085 0.000 0.981 159 Y HN 0.198 nan 8.280 nan 0.000 0.507 160 L N 0.120 121.391 121.223 0.079 0.000 2.046 160 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 160 L C 2.215 179.052 176.870 -0.055 0.000 1.077 160 L CA 1.872 56.714 54.840 0.004 0.000 0.747 160 L CB -0.503 41.630 42.059 0.124 0.000 0.896 160 L HN 0.305 nan 8.230 nan 0.000 0.432 161 E N -0.677 119.505 120.200 -0.029 0.000 2.299 161 E HA -0.023 4.324 4.350 -0.005 0.000 0.193 161 E C 1.746 178.318 176.600 -0.047 0.000 0.998 161 E CA 0.619 57.001 56.400 -0.031 0.000 0.851 161 E CB 0.167 29.857 29.700 -0.016 0.000 0.795 161 E HN 0.549 nan 8.360 nan 0.000 0.492 162 G N 0.497 109.257 108.800 -0.066 0.000 2.478 162 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.211 162 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.211 162 G C 1.408 176.251 174.900 -0.096 0.000 1.726 162 G CA 0.386 45.447 45.100 -0.065 0.000 0.725 162 G HN 0.028 nan 8.290 nan 0.000 0.654 163 T N 0.721 115.220 114.554 -0.092 0.000 2.620 163 T HA -0.298 4.049 4.350 -0.005 0.000 0.267 163 T C 2.287 176.965 174.700 -0.037 0.000 1.044 163 T CA 1.765 63.851 62.100 -0.024 0.000 1.161 163 T CB -0.786 68.117 68.868 0.058 0.000 0.862 163 T HN 0.360 nan 8.240 nan 0.000 0.438 164 c N 0.996 119.354 118.600 -0.403 0.000 2.432 164 c HA -0.054 4.513 4.570 -0.005 0.000 0.277 164 c C 2.823 176.930 174.090 0.027 0.000 1.249 164 c CA 0.734 56.932 56.329 -0.219 0.000 1.725 164 c CB -1.260 41.040 42.510 -0.350 0.000 2.028 164 c HN 0.426 nan 8.230 nan 0.000 0.477 165 V N 0.652 120.546 119.914 -0.033 0.000 2.358 165 V HA -0.191 3.926 4.120 -0.005 0.000 0.246 165 V C 2.368 178.438 176.094 -0.041 0.000 1.047 165 V CA 2.383 64.677 62.300 -0.009 0.000 1.035 165 V CB -0.816 30.990 31.823 -0.029 0.000 0.658 165 V HN 0.598 nan 8.190 nan 0.000 0.452 166 E N -1.080 119.063 120.200 -0.095 0.000 2.077 166 E HA -0.249 4.098 4.350 -0.005 0.000 0.193 166 E C 2.034 178.455 176.600 -0.298 0.000 0.989 166 E CA 1.806 58.078 56.400 -0.214 0.000 0.800 166 E CB -0.221 29.305 29.700 -0.290 0.000 0.746 166 E HN 0.716 nan 8.360 nan 0.000 0.452 167 W N 0.540 121.733 121.300 -0.179 0.000 2.418 167 W HA -0.088 4.569 4.660 -0.004 0.000 0.292 167 W C 2.159 178.382 176.519 -0.494 0.000 1.213 167 W CA 0.081 57.200 57.345 -0.378 0.000 1.283 167 W CB -0.304 29.042 29.460 -0.191 0.000 1.119 167 W HN 0.123 nan 8.180 nan 0.000 0.542 168 L N 1.134 122.400 121.223 0.071 0.000 2.042 168 L HA -0.167 4.171 4.340 -0.005 0.000 0.210 168 L C 2.304 179.158 176.870 -0.026 0.000 1.076 168 L CA 1.903 56.808 54.840 0.109 0.000 0.749 168 L CB -0.765 41.377 42.059 0.138 0.000 0.893 168 L HN -0.070 nan 8.230 nan 0.000 0.432 169 R N -0.828 119.621 120.500 -0.084 0.000 2.073 169 R HA -0.190 4.147 4.340 -0.005 0.000 0.234 169 R C 2.487 178.699 176.300 -0.147 0.000 1.134 169 R CA 1.778 57.810 56.100 -0.112 0.000 0.952 169 R CB -0.451 29.777 30.300 -0.120 0.000 0.850 169 R HN 0.380 nan 8.270 nan 0.000 0.433 170 R N -0.033 120.335 120.500 -0.219 0.000 2.083 170 R HA -0.194 4.143 4.340 -0.005 0.000 0.237 170 R C 1.898 178.157 176.300 -0.069 0.000 1.137 170 R CA 1.723 57.698 56.100 -0.208 0.000 0.951 170 R CB -0.241 29.850 30.300 -0.348 0.000 0.851 170 R HN 0.207 nan 8.270 nan 0.000 0.434 171 Y N 0.748 121.072 120.300 0.041 0.000 2.200 171 Y HA -0.142 4.406 4.550 -0.004 0.000 0.290 171 Y C 2.163 177.876 175.900 -0.312 0.000 1.137 171 Y CA 0.843 58.933 58.100 -0.017 0.000 1.163 171 Y CB -0.638 37.796 38.460 -0.043 0.000 0.988 171 Y HN 0.052 nan 8.280 nan 0.000 0.518 172 L N -0.208 120.928 121.223 -0.145 0.000 2.083 172 L HA -0.241 4.096 4.340 -0.005 0.000 0.209 172 L C 2.370 179.061 176.870 -0.298 0.000 1.083 172 L CA 1.450 56.101 54.840 -0.314 0.000 0.752 172 L CB -0.472 41.407 42.059 -0.299 0.000 0.899 172 L HN 0.193 nan 8.230 nan 0.000 0.433 173 K N -0.199 120.088 120.400 -0.188 0.000 2.001 173 K HA -0.137 4.180 4.320 -0.005 0.000 0.208 173 K C 1.927 178.436 176.600 -0.152 0.000 1.048 173 K CA 1.289 57.489 56.287 -0.146 0.000 0.932 173 K CB -0.253 32.190 32.500 -0.094 0.000 0.715 173 K HN 0.263 nan 8.250 nan 0.000 0.437 174 N N 0.420 119.057 118.700 -0.105 0.000 2.060 174 N HA -0.146 4.591 4.740 -0.005 0.000 0.195 174 N C 1.728 177.109 175.510 -0.214 0.000 1.028 174 N CA 1.750 54.795 53.050 -0.010 0.000 0.861 174 N CB -0.528 38.130 38.487 0.285 0.000 1.029 174 N HN 0.358 nan 8.380 nan 0.000 0.428 175 G N 0.539 108.847 108.800 -0.821 0.000 3.126 175 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.224 175 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.224 175 G C 1.044 175.552 174.900 -0.653 0.000 1.142 175 G CA 0.438 44.778 45.100 -1.267 0.000 0.759 175 G HN 0.377 nan 8.290 nan 0.000 0.550 176 N N 2.765 121.206 118.700 -0.432 0.000 1.200 176 N HA -0.441 4.296 4.740 -0.005 0.000 0.113 176 N C 2.068 177.469 175.510 -0.182 0.000 0.317 176 N CA 2.991 55.884 53.050 -0.261 0.000 0.854 176 N CB -1.298 37.093 38.487 -0.161 0.000 0.794 176 N HN 0.389 nan 8.380 nan 0.000 1.352 177 A N -0.568 122.186 122.820 -0.110 0.000 1.908 177 A HA -0.144 4.173 4.320 -0.005 0.000 0.218 177 A C 2.523 180.090 177.584 -0.029 0.000 1.181 177 A CA 3.082 55.091 52.037 -0.046 0.000 0.627 177 A CB -1.459 17.531 19.000 -0.017 0.000 0.818 177 A HN 0.722 nan 8.150 nan 0.000 0.445 178 T N 0.539 115.060 114.554 -0.056 0.000 2.699 178 T HA -0.153 4.194 4.350 -0.005 0.000 0.268 178 T C 1.640 176.364 174.700 0.040 0.000 1.036 178 T CA 1.633 63.739 62.100 0.010 0.000 1.147 178 T CB -0.418 68.487 68.868 0.062 0.000 0.862 178 T HN 0.406 nan 8.240 nan 0.000 0.446 179 L N -0.141 121.043 121.223 -0.065 0.000 2.465 179 L HA 0.061 4.398 4.340 -0.005 0.000 0.224 179 L C 1.292 178.221 176.870 0.098 0.000 1.145 179 L CA 0.474 55.317 54.840 0.005 0.000 0.834 179 L CB -0.132 41.822 42.059 -0.175 0.000 0.944 179 L HN 0.212 nan 8.230 nan 0.000 0.451 180 L N -0.830 120.444 121.223 0.085 0.000 2.808 180 L HA 0.153 4.490 4.340 -0.005 0.000 0.246 180 L C 1.089 178.048 176.870 0.149 0.000 1.153 180 L CA 0.107 55.019 54.840 0.120 0.000 0.956 180 L CB -0.073 42.034 42.059 0.081 0.000 1.270 180 L HN 0.161 nan 8.230 nan 0.000 0.528 181 R N 0.063 120.674 120.500 0.185 0.000 2.694 181 R HA 0.449 4.787 4.340 -0.005 0.000 0.268 181 R C -0.300 176.202 176.300 0.336 0.000 1.061 181 R CA 0.255 56.480 56.100 0.208 0.000 1.133 181 R CB 0.070 30.462 30.300 0.155 0.000 1.020 181 R HN 0.139 nan 8.270 nan 0.000 0.475 182 T N -1.295 113.436 114.554 0.294 0.000 2.903 182 T HA 0.369 4.716 4.350 -0.005 0.000 0.299 182 T C -1.183 173.710 174.700 0.322 0.000 1.093 182 T CA -1.100 61.222 62.100 0.370 0.000 1.002 182 T CB 2.163 71.199 68.868 0.280 0.000 1.127 182 T HN 0.599 nan 8.240 nan 0.000 0.488 183 D N 1.721 122.347 120.400 0.377 0.000 2.620 183 D HA 0.401 5.038 4.640 -0.005 0.000 0.252 183 D C -0.411 176.007 176.300 0.198 0.000 1.207 183 D CA -0.399 53.752 54.000 0.253 0.000 0.884 183 D CB 2.238 43.187 40.800 0.247 0.000 1.262 183 D HN 0.537 nan 8.370 nan 0.000 0.552 184 S N 2.635 118.414 115.700 0.131 0.000 2.576 184 S HA 0.284 4.752 4.470 -0.005 0.000 0.276 184 S C -2.054 172.556 174.600 0.016 0.000 1.339 184 S CA -0.799 57.426 58.200 0.042 0.000 1.039 184 S CB 0.776 64.020 63.200 0.074 0.000 0.902 184 S HN 0.363 nan 8.310 nan 0.000 0.516 185 P HA 0.250 nan 4.420 nan 0.000 0.275 185 P C -1.243 176.106 177.300 0.082 0.000 1.228 185 P CA -0.488 62.645 63.100 0.057 0.000 0.786 185 P CB 0.551 32.170 31.700 -0.135 0.000 0.927 186 K N 1.453 121.944 120.400 0.151 0.000 2.265 186 K HA 0.669 4.986 4.320 -0.005 0.000 0.267 186 K C -0.259 176.461 176.600 0.200 0.000 0.994 186 K CA -0.594 55.774 56.287 0.135 0.000 0.860 186 K CB 1.663 34.236 32.500 0.122 0.000 1.099 186 K HN 0.480 nan 8.250 nan 0.000 0.448 187 A N 3.066 125.989 122.820 0.172 0.000 2.380 187 A HA 0.710 5.027 4.320 -0.005 0.000 0.315 187 A C -1.094 176.666 177.584 0.294 0.000 1.101 187 A CA -0.618 51.548 52.037 0.216 0.000 0.771 187 A CB 0.924 19.971 19.000 0.079 0.000 1.287 187 A HN 0.934 nan 8.150 nan 0.000 0.436 188 H N -1.405 117.783 119.070 0.197 0.000 3.037 188 H HA 0.601 5.154 4.556 -0.005 0.000 0.336 188 H C -2.292 173.238 175.328 0.336 0.000 1.323 188 H CA -0.786 55.383 56.048 0.202 0.000 1.159 188 H CB 0.546 30.399 29.762 0.151 0.000 1.882 188 H HN 0.501 nan 8.280 nan 0.000 0.535 189 V N 2.106 122.223 119.914 0.338 0.000 2.459 189 V HA 0.448 4.565 4.120 -0.005 0.000 0.295 189 V C 0.509 176.927 176.094 0.540 0.000 1.029 189 V CA -0.196 62.354 62.300 0.416 0.000 0.874 189 V CB 1.494 33.634 31.823 0.528 0.000 0.985 189 V HN 1.012 nan 8.190 nan 0.000 0.438 190 T N 0.416 115.219 114.554 0.415 0.000 2.940 190 T HA 0.520 4.868 4.350 -0.005 0.000 0.288 190 T C -0.682 173.859 174.700 -0.265 0.000 1.033 190 T CA -0.638 61.590 62.100 0.213 0.000 1.033 190 T CB 1.793 70.830 68.868 0.282 0.000 1.079 190 T HN 0.701 nan 8.240 nan 0.000 0.496 191 H N 1.412 119.946 119.070 -0.893 0.000 2.505 191 H HA 0.374 4.927 4.556 -0.005 0.000 0.338 191 H C -0.984 173.725 175.328 -1.030 0.000 1.057 191 H CA -0.470 54.909 56.048 -1.116 0.000 1.202 191 H CB 0.916 29.609 29.762 -1.782 0.000 1.466 191 H HN 0.753 nan 8.280 nan 0.000 0.499 192 H N 2.337 121.121 119.070 -0.476 0.000 2.771 192 H HA 0.146 4.699 4.556 -0.004 0.000 0.361 192 H C 0.088 175.243 175.328 -0.287 0.000 1.108 192 H CA -0.701 55.192 56.048 -0.258 0.000 1.201 192 H CB 2.016 31.646 29.762 -0.220 0.000 1.681 192 H HN 0.648 nan 8.280 nan 0.000 0.534 193 S N 3.123 118.805 115.700 -0.031 0.000 2.600 193 S HA 0.480 4.947 4.470 -0.005 0.000 0.265 193 S C 0.314 174.873 174.600 -0.069 0.000 1.325 193 S CA -0.613 57.556 58.200 -0.052 0.000 1.002 193 S CB 1.536 64.733 63.200 -0.005 0.000 0.921 193 S HN 0.582 nan 8.310 nan 0.000 0.554 194 R N 0.112 120.567 120.500 -0.076 0.000 2.817 194 R HA 0.489 4.826 4.340 -0.005 0.000 0.268 194 R C -3.080 173.188 176.300 -0.053 0.000 1.027 194 R CA -2.085 53.970 56.100 -0.075 0.000 0.928 194 R CB 1.196 31.434 30.300 -0.104 0.000 1.228 194 R HN 0.456 nan 8.270 nan 0.000 0.469 195 P HA 0.043 nan 4.420 nan 0.000 0.269 195 P C -0.423 176.855 177.300 -0.036 0.000 1.209 195 P CA 0.337 63.416 63.100 -0.035 0.000 0.776 195 P CB 0.491 32.172 31.700 -0.031 0.000 0.876 196 E N 0.592 120.776 120.200 -0.027 0.000 3.365 196 E HA -0.240 4.107 4.350 -0.005 0.000 0.286 196 E C 0.033 176.616 176.600 -0.028 0.000 1.466 196 E CA 1.467 57.852 56.400 -0.024 0.000 1.995 196 E CB -1.296 28.389 29.700 -0.026 0.000 1.981 196 E HN 0.725 nan 8.360 nan 0.000 0.495 197 D N 1.421 121.803 120.400 -0.030 0.000 2.519 197 D HA 0.103 4.740 4.640 -0.005 0.000 0.238 197 D C -0.108 176.161 176.300 -0.052 0.000 1.192 197 D CA 0.479 54.460 54.000 -0.032 0.000 0.835 197 D CB 0.108 40.893 40.800 -0.026 0.000 0.975 197 D HN 0.049 nan 8.370 nan 0.000 0.490 198 K N 0.134 120.492 120.400 -0.070 0.000 2.295 198 K HA 0.669 4.986 4.320 -0.005 0.000 0.239 198 K C -0.142 176.370 176.600 -0.147 0.000 0.991 198 K CA -1.088 55.132 56.287 -0.111 0.000 0.845 198 K CB 2.760 35.192 32.500 -0.112 0.000 1.197 198 K HN 0.079 nan 8.250 nan 0.000 0.441 199 V N -2.521 117.256 119.914 -0.228 0.000 3.087 199 V HA 0.624 4.742 4.120 -0.005 0.000 0.306 199 V C -0.673 175.178 176.094 -0.406 0.000 1.187 199 V CA -0.699 61.394 62.300 -0.344 0.000 0.999 199 V CB 2.012 33.532 31.823 -0.506 0.000 1.049 199 V HN 0.643 nan 8.190 nan 0.000 0.431 200 T N 4.558 118.864 114.554 -0.414 0.000 2.771 200 T HA 0.684 5.031 4.350 -0.005 0.000 0.281 200 T C -0.401 174.057 174.700 -0.403 0.000 0.982 200 T CA -0.251 61.636 62.100 -0.355 0.000 0.978 200 T CB 0.931 69.664 68.868 -0.225 0.000 0.930 200 T HN 0.653 nan 8.240 nan 0.000 0.447 201 L N 3.641 124.586 121.223 -0.462 0.000 2.296 201 L HA 0.607 4.944 4.340 -0.005 0.000 0.286 201 L C 0.325 177.123 176.870 -0.119 0.000 1.023 201 L CA -0.800 53.824 54.840 -0.360 0.000 0.812 201 L CB 1.482 43.189 42.059 -0.587 0.000 1.223 201 L HN 0.409 nan 8.230 nan 0.000 0.421 202 R N 2.819 123.398 120.500 0.131 0.000 2.439 202 R HA 0.394 4.731 4.340 -0.005 0.000 0.310 202 R C -1.238 175.215 176.300 0.254 0.000 0.955 202 R CA -0.443 55.723 56.100 0.110 0.000 0.853 202 R CB 1.593 31.770 30.300 -0.205 0.000 1.171 202 R HN 0.701 nan 8.270 nan 0.000 0.449 203 c N 6.624 125.426 118.600 0.337 0.000 2.325 203 c HA 0.496 5.064 4.570 -0.005 0.000 0.347 203 c C -0.823 173.256 174.090 -0.017 0.000 1.263 203 c CA -0.594 55.814 56.329 0.131 0.000 1.806 203 c CB -0.706 41.709 42.510 -0.158 0.000 2.405 203 c HN 0.873 nan 8.230 nan 0.000 0.537 204 W N 4.335 125.607 121.300 -0.046 0.000 2.469 204 W HA 0.601 5.256 4.660 -0.008 0.000 0.320 204 W C 0.003 176.566 176.519 0.074 0.000 1.086 204 W CA -0.404 56.947 57.345 0.010 0.000 1.211 204 W CB 1.357 30.669 29.460 -0.247 0.000 1.298 204 W HN 0.886 nan 8.180 nan 0.000 0.525 205 A N 4.710 127.789 122.820 0.432 0.000 2.332 205 A HA 0.859 5.176 4.320 -0.005 0.000 0.300 205 A C -1.355 176.598 177.584 0.616 0.000 1.153 205 A CA -0.563 51.688 52.037 0.356 0.000 0.764 205 A CB 0.516 19.559 19.000 0.072 0.000 1.174 205 A HN 0.684 nan 8.150 nan 0.000 0.467 206 L N 1.208 122.746 121.223 0.525 0.000 2.333 206 L HA 0.744 5.081 4.340 -0.005 0.000 0.263 206 L C 1.185 178.255 176.870 0.334 0.000 1.014 206 L CA -0.390 54.709 54.840 0.431 0.000 0.820 206 L CB 2.041 44.290 42.059 0.316 0.000 1.352 206 L HN 1.208 nan 8.230 nan 0.000 0.421 207 G N 1.454 110.347 108.800 0.156 0.000 2.249 207 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.273 207 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.273 207 G C -0.320 174.665 174.900 0.141 0.000 1.036 207 G CA 0.705 45.857 45.100 0.088 0.000 0.824 207 G HN 0.539 nan 8.290 nan 0.000 0.504 208 F N -1.636 118.386 119.950 0.120 0.000 2.440 208 F HA 0.879 5.404 4.527 -0.003 0.000 0.328 208 F C -0.260 175.739 175.800 0.331 0.000 1.070 208 F CA -2.795 55.243 58.000 0.064 0.000 1.011 208 F CB 1.273 40.126 39.000 -0.246 0.000 1.226 208 F HN 0.186 nan 8.300 nan 0.000 0.491 209 Y N 2.511 123.051 120.300 0.400 0.000 2.436 209 Y HA 0.470 5.016 4.550 -0.006 0.000 0.327 209 Y C -2.961 173.249 175.900 0.515 0.000 1.138 209 Y CA -2.336 56.033 58.100 0.448 0.000 1.042 209 Y CB 2.252 40.887 38.460 0.292 0.000 1.302 209 Y HN 0.523 nan 8.280 nan 0.000 0.439 210 P HA 0.202 nan 4.420 nan 0.000 0.286 210 P C -0.060 177.185 177.300 -0.092 0.000 1.293 210 P CA 0.477 63.132 63.100 -0.743 0.000 0.770 210 P CB 0.905 32.198 31.700 -0.678 0.000 1.206 211 A N -0.812 121.705 122.820 -0.506 0.000 1.969 211 A HA -0.090 4.227 4.320 -0.005 0.000 0.218 211 A C 0.704 178.268 177.584 -0.032 0.000 1.169 211 A CA 1.152 52.828 52.037 -0.603 0.000 0.635 211 A CB -1.264 16.903 19.000 -1.389 0.000 0.810 211 A HN 0.451 nan 8.150 nan 0.000 0.445 212 D N -0.221 120.116 120.400 -0.105 0.000 2.487 212 D HA 0.379 5.016 4.640 -0.005 0.000 0.243 212 D C -0.392 175.897 176.300 -0.019 0.000 1.154 212 D CA 0.946 54.900 54.000 -0.077 0.000 0.876 212 D CB 0.749 41.466 40.800 -0.137 0.000 1.161 212 D HN 0.411 nan 8.370 nan 0.000 0.478 213 I N 0.595 121.148 120.570 -0.028 0.000 2.947 213 I HA 0.225 4.392 4.170 -0.005 0.000 0.301 213 I C -1.335 174.754 176.117 -0.047 0.000 1.453 213 I CA -0.337 60.924 61.300 -0.066 0.000 0.984 213 I CB 2.270 40.070 38.000 -0.333 0.000 1.333 213 I HN 0.130 nan 8.210 nan 0.000 0.475 214 T N 6.027 120.583 114.554 0.004 0.000 2.928 214 T HA 0.587 4.934 4.350 -0.005 0.000 0.296 214 T C -1.007 173.770 174.700 0.128 0.000 1.000 214 T CA -0.440 61.686 62.100 0.043 0.000 0.989 214 T CB 1.420 70.289 68.868 0.002 0.000 1.005 214 T HN 0.291 nan 8.240 nan 0.000 0.442 215 L N 3.458 124.721 121.223 0.067 0.000 2.341 215 L HA 0.808 5.145 4.340 -0.005 0.000 0.278 215 L C 0.342 177.260 176.870 0.080 0.000 1.005 215 L CA -0.847 54.021 54.840 0.047 0.000 0.818 215 L CB 2.074 44.124 42.059 -0.014 0.000 1.259 215 L HN 0.801 nan 8.230 nan 0.000 0.418 216 T N -2.301 112.308 114.554 0.091 0.000 2.896 216 T HA 0.591 4.938 4.350 -0.005 0.000 0.297 216 T C -1.481 173.266 174.700 0.078 0.000 1.108 216 T CA -0.729 61.455 62.100 0.139 0.000 1.004 216 T CB 1.624 70.605 68.868 0.188 0.000 1.159 216 T HN 0.432 nan 8.240 nan 0.000 0.499 217 W N 0.786 122.206 121.300 0.200 0.000 2.632 217 W HA 0.609 5.265 4.660 -0.006 0.000 0.328 217 W C -0.114 176.546 176.519 0.235 0.000 1.044 217 W CA -0.559 56.929 57.345 0.239 0.000 1.225 217 W CB 2.185 31.765 29.460 0.199 0.000 1.396 217 W HN 0.681 nan 8.180 nan 0.000 0.499 218 Q N 2.626 122.760 119.800 0.558 0.000 2.365 218 Q HA 0.552 4.890 4.340 -0.005 0.000 0.269 218 Q C -1.502 174.672 176.000 0.290 0.000 1.061 218 Q CA -1.395 54.613 55.803 0.342 0.000 0.816 218 Q CB 2.860 31.738 28.738 0.234 0.000 1.325 218 Q HN 0.317 nan 8.270 nan 0.000 0.446 219 L N 3.631 124.919 121.223 0.109 0.000 2.316 219 L HA 0.387 4.724 4.340 -0.005 0.000 0.280 219 L C -1.058 175.790 176.870 -0.036 0.000 1.006 219 L CA -0.175 54.584 54.840 -0.137 0.000 0.836 219 L CB 0.756 42.680 42.059 -0.226 0.000 1.221 219 L HN 0.578 nan 8.230 nan 0.000 0.418 220 N N 4.769 123.460 118.700 -0.015 0.000 2.652 220 N HA -0.227 4.510 4.740 -0.005 0.000 0.281 220 N C 1.079 176.605 175.510 0.027 0.000 1.084 220 N CA 1.257 54.316 53.050 0.015 0.000 0.775 220 N CB -1.029 37.466 38.487 0.013 0.000 0.923 220 N HN 1.207 nan 8.380 nan 0.000 0.558 221 G N -0.781 108.046 108.800 0.044 0.000 2.234 221 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.260 221 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.260 221 G C -0.126 174.784 174.900 0.016 0.000 0.987 221 G CA 0.766 45.883 45.100 0.029 0.000 0.625 221 G HN 0.739 nan 8.290 nan 0.000 0.532 222 E N 0.701 120.920 120.200 0.031 0.000 2.195 222 E HA 0.505 4.852 4.350 -0.005 0.000 0.271 222 E C -0.360 176.277 176.600 0.062 0.000 0.923 222 E CA -0.688 55.731 56.400 0.032 0.000 0.790 222 E CB 0.960 30.679 29.700 0.031 0.000 1.155 222 E HN 0.404 nan 8.360 nan 0.000 0.402 223 E N 3.328 123.558 120.200 0.050 0.000 2.316 223 E HA 0.175 4.522 4.350 -0.005 0.000 0.275 223 E C -0.537 176.128 176.600 0.108 0.000 1.029 223 E CA -0.211 56.240 56.400 0.086 0.000 0.871 223 E CB 0.966 30.692 29.700 0.043 0.000 1.022 223 E HN 0.388 nan 8.360 nan 0.000 0.418 224 L N 4.639 125.964 121.223 0.171 0.000 2.305 224 L HA 0.261 4.598 4.340 -0.005 0.000 0.281 224 L C 0.899 177.843 176.870 0.123 0.000 1.085 224 L CA -0.040 54.893 54.840 0.155 0.000 0.813 224 L CB 0.595 42.781 42.059 0.212 0.000 1.157 224 L HN 0.638 nan 8.230 nan 0.000 0.436 225 I N 0.886 121.504 120.570 0.080 0.000 3.366 225 I HA -0.068 4.099 4.170 -0.005 0.000 0.267 225 I C 2.001 178.144 176.117 0.044 0.000 1.149 225 I CA 0.134 61.468 61.300 0.057 0.000 1.436 225 I CB 0.059 38.080 38.000 0.036 0.000 1.379 225 I HN 0.724 nan 8.210 nan 0.000 0.460 226 Q N 0.911 120.733 119.800 0.038 0.000 1.991 226 Q HA -0.346 3.991 4.340 -0.005 0.000 0.213 226 Q C 1.581 177.590 176.000 0.015 0.000 1.022 226 Q CA 2.490 58.307 55.803 0.024 0.000 0.877 226 Q CB -0.320 28.433 28.738 0.024 0.000 0.970 226 Q HN 0.430 nan 8.270 nan 0.000 0.414 227 D N -0.348 120.060 120.400 0.013 0.000 2.333 227 D HA -0.005 4.632 4.640 -0.005 0.000 0.208 227 D C 0.410 176.701 176.300 -0.015 0.000 0.984 227 D CA -0.059 53.931 54.000 -0.017 0.000 0.873 227 D CB 0.174 40.944 40.800 -0.051 0.000 0.935 227 D HN 0.133 nan 8.370 nan 0.000 0.521 228 M N 1.689 121.305 119.600 0.027 0.000 2.252 228 M HA -0.006 4.471 4.480 -0.005 0.000 0.348 228 M C -0.103 176.234 176.300 0.061 0.000 1.334 228 M CA 0.435 55.774 55.300 0.064 0.000 1.071 228 M CB 0.653 33.340 32.600 0.144 0.000 1.763 228 M HN -0.177 nan 8.290 nan 0.000 0.452 229 E N 4.770 125.026 120.200 0.094 0.000 2.195 229 E HA 0.666 5.013 4.350 -0.005 0.000 0.271 229 E C -1.795 174.838 176.600 0.055 0.000 0.923 229 E CA -0.665 55.787 56.400 0.087 0.000 0.790 229 E CB 1.371 31.169 29.700 0.163 0.000 1.155 229 E HN 0.730 nan 8.360 nan 0.000 0.402 230 L N 3.040 124.167 121.223 -0.161 0.000 2.376 230 L HA 0.582 4.919 4.340 -0.005 0.000 0.258 230 L C -0.842 175.637 176.870 -0.651 0.000 1.013 230 L CA -1.256 53.357 54.840 -0.378 0.000 0.822 230 L CB 2.164 44.110 42.059 -0.189 0.000 1.388 230 L HN 0.454 nan 8.230 nan 0.000 0.413 231 V N -2.331 117.050 119.914 -0.888 0.000 2.815 231 V HA 0.556 4.673 4.120 -0.005 0.000 0.314 231 V C -0.252 175.621 176.094 -0.368 0.000 1.064 231 V CA -0.953 60.929 62.300 -0.698 0.000 0.952 231 V CB 1.698 32.964 31.823 -0.929 0.000 1.020 231 V HN 0.593 nan 8.190 nan 0.000 0.439 232 E N 1.459 121.528 120.200 -0.218 0.000 2.415 232 E HA 0.172 4.520 4.350 -0.005 0.000 0.262 232 E C 0.284 176.846 176.600 -0.063 0.000 1.038 232 E CA 0.135 56.468 56.400 -0.112 0.000 0.921 232 E CB 0.725 30.385 29.700 -0.066 0.000 0.950 232 E HN 0.848 nan 8.360 nan 0.000 0.438 233 T N 3.888 118.443 114.554 0.001 0.000 2.934 233 T HA 0.122 4.470 4.350 -0.005 0.000 0.306 233 T C 0.649 175.434 174.700 0.142 0.000 1.042 233 T CA 0.258 62.422 62.100 0.107 0.000 1.145 233 T CB 0.188 69.129 68.868 0.121 0.000 0.982 233 T HN 0.367 nan 8.240 nan 0.000 0.544 234 R N 2.905 123.533 120.500 0.214 0.000 2.771 234 R HA 0.572 4.909 4.340 -0.005 0.000 0.274 234 R C -3.325 173.106 176.300 0.219 0.000 0.987 234 R CA -2.493 53.730 56.100 0.204 0.000 0.908 234 R CB 1.500 31.869 30.300 0.115 0.000 1.213 234 R HN 0.276 nan 8.270 nan 0.000 0.468 235 P HA 0.092 nan 4.420 nan 0.000 0.281 235 P C -0.007 177.184 177.300 -0.181 0.000 1.252 235 P CA -0.135 62.813 63.100 -0.254 0.000 0.778 235 P CB 1.698 33.267 31.700 -0.218 0.000 0.895 236 A N 3.281 125.945 122.820 -0.259 0.000 2.119 236 A HA 0.262 4.579 4.320 -0.005 0.000 0.216 236 A C 1.683 179.194 177.584 -0.123 0.000 1.152 236 A CA 1.337 53.294 52.037 -0.133 0.000 0.708 236 A CB -1.243 17.680 19.000 -0.129 0.000 0.805 236 A HN 0.701 nan 8.150 nan 0.000 0.460 237 G N -0.128 108.566 108.800 -0.176 0.000 2.195 237 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.224 237 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.224 237 G C 0.254 175.078 174.900 -0.126 0.000 0.990 237 G CA 0.788 45.811 45.100 -0.128 0.000 0.639 237 G HN 0.846 nan 8.290 nan 0.000 0.514 238 D N -0.651 119.659 120.400 -0.149 0.000 2.479 238 D HA 0.462 5.099 4.640 -0.005 0.000 0.218 238 D C 1.651 177.862 176.300 -0.147 0.000 1.177 238 D CA 0.605 54.531 54.000 -0.122 0.000 0.830 238 D CB -0.173 40.571 40.800 -0.094 0.000 1.014 238 D HN 1.526 nan 8.370 nan 0.000 0.503 239 G N 0.019 108.694 108.800 -0.208 0.000 2.232 239 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.226 239 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.226 239 G C 0.544 175.298 174.900 -0.243 0.000 0.996 239 G CA 0.288 45.265 45.100 -0.204 0.000 0.626 239 G HN 0.807 nan 8.290 nan 0.000 0.509 240 T N -1.246 113.132 114.554 -0.293 0.000 2.923 240 T HA 0.806 5.154 4.350 -0.005 0.000 0.281 240 T C -0.131 174.161 174.700 -0.679 0.000 0.995 240 T CA -0.706 61.231 62.100 -0.271 0.000 0.985 240 T CB 2.133 70.933 68.868 -0.113 0.000 1.114 240 T HN 0.388 nan 8.240 nan 0.000 0.548 241 F N -0.330 119.333 119.950 -0.479 0.000 2.618 241 F HA 0.633 5.157 4.527 -0.005 0.000 0.332 241 F C 0.413 175.718 175.800 -0.826 0.000 1.061 241 F CA -0.975 56.629 58.000 -0.659 0.000 0.974 241 F CB 2.314 40.851 39.000 -0.771 0.000 1.310 241 F HN 0.573 nan 8.300 nan 0.000 0.491 242 Q N 0.868 120.614 119.800 -0.091 0.000 2.456 242 Q HA 0.642 4.979 4.340 -0.005 0.000 0.283 242 Q C -1.484 174.781 176.000 0.441 0.000 1.084 242 Q CA -1.316 54.647 55.803 0.267 0.000 0.801 242 Q CB 3.796 32.717 28.738 0.305 0.000 1.434 242 Q HN 0.519 nan 8.270 nan 0.000 0.419 243 K N 1.306 122.015 120.400 0.515 0.000 2.598 243 K HA 0.444 4.761 4.320 -0.005 0.000 0.271 243 K C -2.043 174.660 176.600 0.171 0.000 0.947 243 K CA -0.582 55.855 56.287 0.250 0.000 0.854 243 K CB 1.842 34.497 32.500 0.258 0.000 1.401 243 K HN 0.764 nan 8.250 nan 0.000 0.415 244 W N 1.013 122.212 121.300 -0.167 0.000 3.083 244 W HA 0.831 5.486 4.660 -0.008 0.000 0.333 244 W C -1.920 174.467 176.519 -0.221 0.000 1.217 244 W CA -1.085 56.020 57.345 -0.400 0.000 1.170 244 W CB 1.440 30.222 29.460 -1.129 0.000 1.437 244 W HN 0.687 nan 8.180 nan 0.000 0.557 245 A N 2.114 125.155 122.820 0.368 0.000 2.422 245 A HA 0.733 5.050 4.320 -0.005 0.000 0.302 245 A C -0.805 177.160 177.584 0.636 0.000 1.041 245 A CA -0.432 51.854 52.037 0.416 0.000 0.708 245 A CB 1.651 20.807 19.000 0.261 0.000 1.257 245 A HN 0.933 nan 8.150 nan 0.000 0.414 246 S N 0.298 116.307 115.700 0.514 0.000 2.599 246 S HA 0.892 5.359 4.470 -0.005 0.000 0.287 246 S C -0.510 174.018 174.600 -0.120 0.000 1.105 246 S CA -0.155 58.159 58.200 0.189 0.000 0.899 246 S CB 1.423 64.630 63.200 0.012 0.000 1.100 246 S HN 2.084 nan 8.310 nan 0.000 0.482 247 V N -1.259 118.338 119.914 -0.529 0.000 2.925 247 V HA 0.828 4.945 4.120 -0.005 0.000 0.311 247 V C -0.781 175.002 176.094 -0.518 0.000 1.104 247 V CA -0.913 61.063 62.300 -0.541 0.000 0.954 247 V CB 1.323 32.666 31.823 -0.799 0.000 1.022 247 V HN 0.811 nan 8.190 nan 0.000 0.427 248 V N 4.323 124.019 119.914 -0.364 0.000 2.407 248 V HA 0.731 4.848 4.120 -0.005 0.000 0.278 248 V C 0.288 176.153 176.094 -0.381 0.000 1.037 248 V CA 0.175 62.277 62.300 -0.330 0.000 0.900 248 V CB 1.286 32.987 31.823 -0.204 0.000 0.983 248 V HN 1.190 nan 8.190 nan 0.000 0.459 249 V N 3.655 123.308 119.914 -0.435 0.000 3.141 249 V HA 0.781 4.898 4.120 -0.005 0.000 0.312 249 V C -2.982 172.966 176.094 -0.243 0.000 1.157 249 V CA -2.974 59.067 62.300 -0.431 0.000 1.041 249 V CB 2.322 33.630 31.823 -0.859 0.000 1.071 249 V HN 0.623 nan 8.190 nan 0.000 0.441 250 P HA 0.305 nan 4.420 nan 0.000 0.276 250 P C -0.520 176.741 177.300 -0.065 0.000 1.230 250 P CA -0.215 62.834 63.100 -0.085 0.000 0.776 250 P CB 0.499 32.164 31.700 -0.059 0.000 0.888 251 L N 3.292 124.487 121.223 -0.047 0.000 2.540 251 L HA 0.285 4.622 4.340 -0.005 0.000 0.276 251 L C 1.353 178.242 176.870 0.031 0.000 1.212 251 L CA 1.923 56.763 54.840 -0.001 0.000 0.893 251 L CB -1.033 41.029 42.059 0.004 0.000 1.138 251 L HN 0.779 nan 8.230 nan 0.000 0.491 252 G N 3.216 112.067 108.800 0.084 0.000 2.213 252 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.236 252 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.236 252 G C 0.800 175.788 174.900 0.147 0.000 0.991 252 G CA 0.265 45.431 45.100 0.109 0.000 0.629 252 G HN 0.552 nan 8.290 nan 0.000 0.517 253 K N 0.463 120.933 120.400 0.116 0.000 2.455 253 K HA 0.335 4.652 4.320 -0.005 0.000 0.206 253 K C 1.499 178.348 176.600 0.415 0.000 1.027 253 K CA 0.318 56.691 56.287 0.144 0.000 1.113 253 K CB 0.631 33.062 32.500 -0.114 0.000 0.850 253 K HN 0.453 nan 8.250 nan 0.000 0.503 254 E N 0.869 121.275 120.200 0.343 0.000 2.160 254 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 254 E C 1.373 178.292 176.600 0.532 0.000 0.991 254 E CA 1.104 57.732 56.400 0.381 0.000 0.810 254 E CB 0.107 30.046 29.700 0.397 0.000 0.742 254 E HN 0.117 nan 8.360 nan 0.000 0.466 255 Q N -0.706 119.388 119.800 0.492 0.000 2.515 255 Q HA -0.058 4.279 4.340 -0.005 0.000 0.212 255 Q C 0.708 176.876 176.000 0.280 0.000 0.970 255 Q CA 0.709 56.720 55.803 0.346 0.000 0.941 255 Q CB 0.054 28.908 28.738 0.194 0.000 0.998 255 Q HN 0.505 nan 8.270 nan 0.000 0.518 256 Y N -1.440 118.994 120.300 0.223 0.000 2.466 256 Y HA 0.061 4.608 4.550 -0.005 0.000 0.272 256 Y C -0.043 175.773 175.900 -0.139 0.000 1.169 256 Y CA -0.234 57.872 58.100 0.010 0.000 1.285 256 Y CB 0.298 38.687 38.460 -0.118 0.000 1.078 256 Y HN -0.028 nan 8.280 nan 0.000 0.523 257 Y N -0.460 120.045 120.300 0.342 0.000 2.468 257 Y HA 0.536 5.084 4.550 -0.004 0.000 0.342 257 Y C 0.379 176.570 175.900 0.485 0.000 1.021 257 Y CA -1.738 56.600 58.100 0.397 0.000 1.079 257 Y CB 1.667 40.318 38.460 0.319 0.000 1.226 257 Y HN -0.192 nan 8.280 nan 0.000 0.460 258 T N -1.276 113.645 114.554 0.611 0.000 2.893 258 T HA 0.489 4.836 4.350 -0.005 0.000 0.293 258 T C -1.023 173.675 174.700 -0.004 0.000 1.027 258 T CA -0.818 61.448 62.100 0.276 0.000 0.988 258 T CB 1.097 70.025 68.868 0.101 0.000 1.043 258 T HN 0.845 nan 8.240 nan 0.000 0.461 259 c N 4.135 122.397 118.600 -0.564 0.000 2.365 259 c HA 0.639 5.206 4.570 -0.005 0.000 0.351 259 c C -0.376 173.322 174.090 -0.654 0.000 1.240 259 c CA -0.297 55.475 56.329 -0.928 0.000 2.062 259 c CB -0.607 41.168 42.510 -1.225 0.000 2.387 259 c HN 1.006 nan 8.230 nan 0.000 0.537 260 H N 3.873 122.738 119.070 -0.341 0.000 2.529 260 H HA 0.525 5.078 4.556 -0.005 0.000 0.348 260 H C -0.932 174.180 175.328 -0.360 0.000 1.079 260 H CA -0.364 55.490 56.048 -0.324 0.000 1.198 260 H CB 1.918 31.568 29.762 -0.187 0.000 1.521 260 H HN 0.509 nan 8.280 nan 0.000 0.514 261 V N 4.670 124.341 119.914 -0.404 0.000 2.409 261 V HA 0.214 4.331 4.120 -0.005 0.000 0.291 261 V C -1.024 174.836 176.094 -0.389 0.000 1.020 261 V CA -0.770 61.363 62.300 -0.279 0.000 0.848 261 V CB 0.892 32.597 31.823 -0.197 0.000 0.990 261 V HN 0.587 nan 8.190 nan 0.000 0.430 262 Y N 3.679 123.956 120.300 -0.039 0.000 2.328 262 Y HA 0.741 5.288 4.550 -0.005 0.000 0.336 262 Y C -0.082 175.814 175.900 -0.006 0.000 0.960 262 Y CA -0.579 57.510 58.100 -0.018 0.000 1.134 262 Y CB 1.586 40.028 38.460 -0.030 0.000 1.166 262 Y HN 0.805 nan 8.280 nan 0.000 0.464 263 H N 1.376 120.459 119.070 0.021 0.000 3.038 263 H HA 0.172 4.725 4.556 -0.005 0.000 0.362 263 H C 0.377 175.711 175.328 0.011 0.000 1.167 263 H CA -0.767 55.265 56.048 -0.028 0.000 1.197 263 H CB 1.711 31.414 29.762 -0.100 0.000 1.840 263 H HN 0.703 nan 8.280 nan 0.000 0.540 264 Q N 2.343 121.891 119.800 -0.419 0.000 2.368 264 Q HA -0.049 4.288 4.340 -0.005 0.000 0.210 264 Q C 1.108 177.123 176.000 0.024 0.000 0.982 264 Q CA 1.521 57.217 55.803 -0.179 0.000 0.884 264 Q CB 0.093 28.689 28.738 -0.236 0.000 0.933 264 Q HN 0.724 nan 8.270 nan 0.000 0.460 265 G N 1.092 110.064 108.800 0.288 0.000 2.712 265 G HA2 0.135 4.092 3.960 -0.005 0.000 0.212 265 G HA3 0.135 4.092 3.960 -0.005 0.000 0.212 265 G C 0.459 175.478 174.900 0.199 0.000 1.142 265 G CA -0.330 44.956 45.100 0.310 0.000 0.789 265 G HN 0.158 nan 8.290 nan 0.000 0.535 266 L N 1.423 122.753 121.223 0.179 0.000 2.349 266 L HA 0.230 4.567 4.340 -0.005 0.000 0.275 266 L C -0.667 176.241 176.870 0.063 0.000 1.115 266 L CA -1.661 53.237 54.840 0.096 0.000 0.820 266 L CB 1.587 43.688 42.059 0.069 0.000 1.135 266 L HN -0.027 nan 8.230 nan 0.000 0.445 267 P HA -0.131 nan 4.420 nan 0.000 0.220 267 P C -0.203 177.114 177.300 0.027 0.000 1.148 267 P CA 1.154 64.275 63.100 0.034 0.000 0.803 267 P CB 0.249 31.965 31.700 0.027 0.000 0.782 268 E N -1.565 118.646 120.200 0.019 0.000 2.401 268 E HA 0.443 4.790 4.350 -0.005 0.000 0.280 268 E C -3.282 173.304 176.600 -0.023 0.000 1.039 268 E CA -2.402 54.004 56.400 0.010 0.000 0.814 268 E CB 0.711 30.415 29.700 0.006 0.000 1.275 268 E HN -0.268 nan 8.360 nan 0.000 0.448 269 P HA 0.027 nan 4.420 nan 0.000 0.265 269 P C -0.675 176.510 177.300 -0.191 0.000 1.187 269 P CA 0.160 63.140 63.100 -0.200 0.000 0.766 269 P CB 0.367 31.865 31.700 -0.338 0.000 0.820 270 L N 2.279 123.360 121.223 -0.236 0.000 2.350 270 L HA 0.459 4.796 4.340 -0.005 0.000 0.275 270 L C 0.706 177.406 176.870 -0.284 0.000 1.099 270 L CA -0.250 54.473 54.840 -0.195 0.000 0.808 270 L CB 0.971 42.937 42.059 -0.154 0.000 1.149 270 L HN 0.422 nan 8.230 nan 0.000 0.442 271 T N 1.827 116.226 114.554 -0.258 0.000 2.841 271 T HA 0.760 5.107 4.350 -0.005 0.000 0.285 271 T C -0.634 173.910 174.700 -0.261 0.000 0.991 271 T CA -0.765 61.097 62.100 -0.398 0.000 0.966 271 T CB 1.462 70.133 68.868 -0.328 0.000 0.962 271 T HN 0.529 nan 8.240 nan 0.000 0.438 272 L N 0.110 121.165 121.223 -0.280 0.000 2.479 272 L HA 0.940 5.277 4.340 -0.005 0.000 0.255 272 L C -0.886 175.952 176.870 -0.054 0.000 1.026 272 L CA -1.559 53.205 54.840 -0.127 0.000 0.842 272 L CB 2.195 44.209 42.059 -0.074 0.000 1.444 272 L HN 0.590 nan 8.230 nan 0.000 0.409 273 R N -0.146 120.397 120.500 0.072 0.000 2.855 273 R HA 0.367 4.704 4.340 -0.005 0.000 0.266 273 R C -1.689 174.796 176.300 0.309 0.000 1.034 273 R CA -0.602 55.636 56.100 0.231 0.000 0.944 273 R CB 1.978 32.395 30.300 0.195 0.000 1.219 273 R HN 0.816 nan 8.270 nan 0.000 0.474 274 W N 2.751 124.197 121.300 0.243 0.000 2.308 274 W HA 0.074 4.732 4.660 -0.004 0.000 0.324 274 W C -1.132 175.469 176.519 0.137 0.000 1.387 274 W CA 0.383 57.855 57.345 0.211 0.000 1.250 274 W CB 0.672 30.278 29.460 0.243 0.000 1.257 274 W HN 0.518 nan 8.180 nan 0.000 0.554 275 E N 8.104 127.821 120.200 -0.805 0.000 2.207 275 E HA 0.205 4.552 4.350 -0.005 0.000 0.250 275 E C -1.703 174.107 176.600 -1.316 0.000 0.890 275 E CA -1.664 54.238 56.400 -0.830 0.000 0.749 275 E CB 1.411 30.887 29.700 -0.374 0.000 1.193 275 E HN 0.317 nan 8.360 nan 0.000 0.423 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.679 63.100 -0.701 0.000 0.800 276 P CB 0.000 31.539 31.700 -0.268 0.000 0.726