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 1fzo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG XDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.700 174.900 -0.333 0.000 0.946 1 G CA 0.000 45.006 45.100 -0.156 0.000 0.502 2 P HA 0.357 nan 4.420 nan 0.000 0.274 2 P C -1.125 175.821 177.300 -0.590 0.000 1.237 2 P CA 0.159 63.081 63.100 -0.297 0.000 0.793 2 P CB 1.123 32.742 31.700 -0.135 0.000 0.977 3 H N -1.089 118.000 119.070 0.031 0.000 2.985 3 H HA 0.466 5.021 4.556 -0.001 0.000 0.360 3 H C -0.262 175.109 175.328 0.071 0.000 1.221 3 H CA -0.503 55.574 56.048 0.049 0.000 1.121 3 H CB 2.165 31.951 29.762 0.040 0.000 1.854 3 H HN 0.500 nan 8.280 nan 0.000 0.551 4 S N 1.072 116.910 115.700 0.231 0.000 2.569 4 S HA 0.554 5.024 4.470 -0.001 0.000 0.280 4 S C -1.338 173.389 174.600 0.213 0.000 1.111 4 S CA -0.890 57.430 58.200 0.199 0.000 0.887 4 S CB 2.375 65.702 63.200 0.211 0.000 1.095 4 S HN 0.353 nan 8.310 nan 0.000 0.476 5 L N 1.743 123.085 121.223 0.200 0.000 2.343 5 L HA 0.711 5.050 4.340 -0.001 0.000 0.278 5 L C -0.766 176.236 176.870 0.221 0.000 0.996 5 L CA -0.298 54.681 54.840 0.231 0.000 0.831 5 L CB 1.196 43.433 42.059 0.295 0.000 1.232 5 L HN 0.902 nan 8.230 nan 0.000 0.413 6 R N 4.155 124.780 120.500 0.208 0.000 2.686 6 R HA 0.571 4.911 4.340 -0.001 0.000 0.283 6 R C -1.771 174.547 176.300 0.031 0.000 0.978 6 R CA -0.682 55.523 56.100 0.175 0.000 0.897 6 R CB 2.224 32.659 30.300 0.225 0.000 1.192 6 R HN 0.484 nan 8.270 nan 0.000 0.457 7 Y N 1.604 122.018 120.300 0.189 0.000 2.331 7 Y HA 0.402 4.952 4.550 -0.001 0.000 0.334 7 Y C -0.784 175.129 175.900 0.021 0.000 0.960 7 Y CA -0.643 57.592 58.100 0.224 0.000 1.130 7 Y CB 1.258 39.837 38.460 0.199 0.000 1.164 7 Y HN 0.401 nan 8.280 nan 0.000 0.458 8 F N 3.121 123.238 119.950 0.278 0.000 2.385 8 F HA 0.572 5.098 4.527 -0.001 0.000 0.360 8 F C -0.245 175.583 175.800 0.046 0.000 1.122 8 F CA -1.032 57.060 58.000 0.153 0.000 1.090 8 F CB 1.018 40.105 39.000 0.144 0.000 1.150 8 F HN 0.071 nan 8.300 nan 0.000 0.472 9 V N 2.813 122.773 119.914 0.077 0.000 2.555 9 V HA 0.616 4.736 4.120 -0.001 0.000 0.302 9 V C -0.309 175.650 176.094 -0.225 0.000 1.038 9 V CA -0.484 61.716 62.300 -0.166 0.000 0.887 9 V CB 2.197 33.889 31.823 -0.219 0.000 0.991 9 V HN 0.785 nan 8.190 nan 0.000 0.434 10 T N 3.726 118.069 114.554 -0.352 0.000 2.921 10 T HA 0.754 5.103 4.350 -0.001 0.000 0.297 10 T C -0.547 173.994 174.700 -0.264 0.000 1.013 10 T CA -0.400 61.564 62.100 -0.227 0.000 0.990 10 T CB 1.695 70.489 68.868 -0.122 0.000 1.023 10 T HN 0.925 nan 8.240 nan 0.000 0.447 11 A N 2.684 125.443 122.820 -0.102 0.000 2.359 11 A HA 0.809 5.129 4.320 -0.001 0.000 0.303 11 A C -0.954 176.699 177.584 0.116 0.000 1.066 11 A CA -0.660 51.416 52.037 0.065 0.000 0.730 11 A CB 1.116 20.229 19.000 0.188 0.000 1.211 11 A HN 0.677 nan 8.150 nan 0.000 0.439 12 V N 2.587 122.569 119.914 0.113 0.000 2.483 12 V HA 0.508 4.627 4.120 -0.001 0.000 0.297 12 V C 0.473 176.635 176.094 0.113 0.000 1.027 12 V CA -0.490 61.871 62.300 0.102 0.000 0.855 12 V CB 1.656 33.509 31.823 0.050 0.000 0.995 12 V HN 1.084 nan 8.190 nan 0.000 0.424 13 S N 4.750 120.530 115.700 0.132 0.000 2.592 13 S HA 0.633 5.103 4.470 -0.001 0.000 0.271 13 S C 0.028 174.675 174.600 0.078 0.000 1.326 13 S CA -0.781 57.492 58.200 0.121 0.000 1.024 13 S CB 0.730 64.025 63.200 0.159 0.000 0.921 13 S HN 0.892 nan 8.310 nan 0.000 0.527 14 R N -0.044 120.496 120.500 0.067 0.000 2.734 14 R HA 0.381 4.720 4.340 -0.001 0.000 0.268 14 R C -3.427 172.898 176.300 0.042 0.000 1.785 14 R CA -1.738 54.388 56.100 0.042 0.000 1.461 14 R CB 0.044 30.364 30.300 0.033 0.000 1.308 14 R HN 0.338 nan 8.270 nan 0.000 0.586 15 P HA -0.020 nan 4.420 nan 0.000 0.264 15 P C 0.961 178.279 177.300 0.030 0.000 1.183 15 P CA 1.600 64.726 63.100 0.043 0.000 0.763 15 P CB 0.751 32.480 31.700 0.048 0.000 0.807 16 G N 2.294 111.111 108.800 0.028 0.000 2.184 16 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.264 16 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.264 16 G C 0.404 175.316 174.900 0.019 0.000 0.975 16 G CA 0.198 45.310 45.100 0.021 0.000 0.642 16 G HN 0.520 nan 8.290 nan 0.000 0.536 17 L N 0.099 121.336 121.223 0.023 0.000 3.122 17 L HA 0.556 4.896 4.340 -0.001 0.000 0.274 17 L C 1.415 178.300 176.870 0.026 0.000 1.222 17 L CA 0.196 55.049 54.840 0.021 0.000 1.028 17 L CB 0.211 42.281 42.059 0.018 0.000 1.386 17 L HN 1.102 nan 8.230 nan 0.000 0.578 18 G N 0.324 109.142 108.800 0.030 0.000 2.512 18 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.210 18 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.210 18 G C -0.522 174.405 174.900 0.045 0.000 1.295 18 G CA -0.836 44.284 45.100 0.034 0.000 0.934 18 G HN 0.081 nan 8.290 nan 0.000 0.554 19 E N 1.429 121.659 120.200 0.050 0.000 2.404 19 E HA 0.358 4.708 4.350 -0.001 0.000 0.261 19 E C -1.908 174.742 176.600 0.083 0.000 1.074 19 E CA -0.961 55.479 56.400 0.066 0.000 0.917 19 E CB 0.011 29.752 29.700 0.069 0.000 0.965 19 E HN 0.281 nan 8.360 nan 0.000 0.433 20 P HA 0.072 nan 4.420 nan 0.000 0.270 20 P C -0.252 177.136 177.300 0.146 0.000 1.223 20 P CA -0.169 63.008 63.100 0.128 0.000 0.785 20 P CB 0.479 32.277 31.700 0.163 0.000 0.923 21 R N 2.006 122.582 120.500 0.127 0.000 2.340 21 R HA 0.484 4.824 4.340 -0.001 0.000 0.300 21 R C -1.530 174.880 176.300 0.183 0.000 1.069 21 R CA -0.091 56.080 56.100 0.118 0.000 0.984 21 R CB -0.449 29.883 30.300 0.053 0.000 1.003 21 R HN 0.398 nan 8.270 nan 0.000 0.459 22 F N 5.862 125.855 119.950 0.072 0.000 2.539 22 F HA 0.592 5.118 4.527 -0.001 0.000 0.318 22 F C -1.416 174.457 175.800 0.123 0.000 1.135 22 F CA -0.908 57.142 58.000 0.084 0.000 0.915 22 F CB 1.109 40.200 39.000 0.151 0.000 1.176 22 F HN 0.433 nan 8.300 nan 0.000 0.440 23 I N 4.565 124.655 120.570 -0.799 0.000 2.582 23 I HA 0.395 4.564 4.170 -0.001 0.000 0.292 23 I C -0.914 174.793 176.117 -0.683 0.000 1.066 23 I CA -0.785 60.205 61.300 -0.517 0.000 1.053 23 I CB 2.279 40.132 38.000 -0.246 0.000 1.241 23 I HN 0.548 nan 8.210 nan 0.000 0.421 24 S N 5.325 120.836 115.700 -0.314 0.000 2.605 24 S HA 0.744 5.214 4.470 -0.001 0.000 0.308 24 S C -1.115 173.506 174.600 0.036 0.000 1.113 24 S CA -0.442 57.703 58.200 -0.092 0.000 1.049 24 S CB 1.234 64.507 63.200 0.122 0.000 1.001 24 S HN 0.315 nan 8.310 nan 0.000 0.480 25 V N 4.019 124.005 119.914 0.120 0.000 2.540 25 V HA 0.772 4.892 4.120 -0.001 0.000 0.302 25 V C 0.762 176.946 176.094 0.149 0.000 1.035 25 V CA -0.600 61.726 62.300 0.042 0.000 0.873 25 V CB 1.649 33.499 31.823 0.045 0.000 0.992 25 V HN 0.947 nan 8.190 nan 0.000 0.428 26 G N 2.798 111.497 108.800 -0.169 0.000 2.388 26 G HA2 0.676 4.636 3.960 -0.001 0.000 0.330 26 G HA3 0.676 4.636 3.960 -0.001 0.000 0.330 26 G C -1.738 173.082 174.900 -0.133 0.000 1.142 26 G CA -0.317 44.607 45.100 -0.293 0.000 0.908 26 G HN 0.472 nan 8.290 nan 0.000 0.473 27 Y N 0.236 120.748 120.300 0.353 0.000 2.477 27 Y HA 0.476 5.026 4.550 -0.001 0.000 0.347 27 Y C -0.138 175.972 175.900 0.350 0.000 0.981 27 Y CA -0.830 57.553 58.100 0.471 0.000 1.033 27 Y CB 2.806 41.484 38.460 0.364 0.000 1.245 27 Y HN 0.360 nan 8.280 nan 0.000 0.455 28 V N 4.254 124.386 119.914 0.365 0.000 2.370 28 V HA 0.314 4.433 4.120 -0.001 0.000 0.283 28 V C -0.271 176.016 176.094 0.322 0.000 1.023 28 V CA -0.572 61.827 62.300 0.166 0.000 0.857 28 V CB 0.837 32.642 31.823 -0.030 0.000 0.985 28 V HN 0.973 nan 8.190 nan 0.000 0.443 29 D N 3.970 124.549 120.400 0.298 0.000 3.685 29 D HA -0.272 4.367 4.640 -0.001 0.000 0.152 29 D C 0.666 177.145 176.300 0.299 0.000 0.966 29 D CA 2.100 56.263 54.000 0.271 0.000 1.085 29 D CB -0.402 40.570 40.800 0.287 0.000 0.521 29 D HN 0.801 nan 8.370 nan 0.000 0.543 30 N N -0.147 118.732 118.700 0.297 0.000 2.273 30 N HA 0.256 4.995 4.740 -0.001 0.000 0.231 30 N C -0.884 175.011 175.510 0.642 0.000 1.134 30 N CA 0.306 53.555 53.050 0.332 0.000 0.856 30 N CB 0.734 39.262 38.487 0.068 0.000 1.068 30 N HN 0.377 nan 8.380 nan 0.000 0.510 31 T N -2.256 112.693 114.554 0.658 0.000 2.770 31 T HA 0.265 4.615 4.350 -0.001 0.000 0.283 31 T C -0.226 174.734 174.700 0.433 0.000 0.988 31 T CA -0.899 61.543 62.100 0.570 0.000 0.957 31 T CB 1.882 71.066 68.868 0.527 0.000 0.930 31 T HN 0.047 nan 8.240 nan 0.000 0.443 32 E N 2.702 122.976 120.200 0.123 0.000 2.376 32 E HA 0.213 4.563 4.350 -0.001 0.000 0.266 32 E C -0.235 176.320 176.600 -0.075 0.000 1.009 32 E CA -0.448 55.700 56.400 -0.420 0.000 0.902 32 E CB 0.284 29.712 29.700 -0.453 0.000 0.972 32 E HN 0.792 nan 8.360 nan 0.000 0.439 33 F N 3.787 123.551 119.950 -0.310 0.000 2.789 33 F HA 0.247 4.774 4.527 -0.001 0.000 0.320 33 F C -0.534 175.111 175.800 -0.258 0.000 1.079 33 F CA -0.252 57.562 58.000 -0.311 0.000 1.205 33 F CB 0.234 39.047 39.000 -0.312 0.000 1.046 33 F HN 0.139 nan 8.300 nan 0.000 0.586 34 V N -0.534 118.852 119.914 -0.879 0.000 3.147 34 V HA 0.746 4.866 4.120 -0.001 0.000 0.306 34 V C -1.010 174.744 176.094 -0.567 0.000 1.209 34 V CA -1.102 60.809 62.300 -0.649 0.000 1.023 34 V CB 1.918 33.374 31.823 -0.612 0.000 1.059 34 V HN 0.551 nan 8.190 nan 0.000 0.435 35 R N 1.897 122.063 120.500 -0.556 0.000 2.629 35 R HA 0.667 5.006 4.340 -0.001 0.000 0.266 35 R C -2.727 173.345 176.300 -0.381 0.000 1.051 35 R CA -0.535 55.315 56.100 -0.417 0.000 0.895 35 R CB 2.526 32.653 30.300 -0.290 0.000 1.246 35 R HN 0.948 nan 8.270 nan 0.000 0.459 36 F N 3.051 122.806 119.950 -0.326 0.000 2.539 36 F HA 0.433 4.959 4.527 -0.001 0.000 0.318 36 F C -1.523 174.239 175.800 -0.063 0.000 1.135 36 F CA -0.542 57.388 58.000 -0.117 0.000 0.915 36 F CB 1.878 40.955 39.000 0.128 0.000 1.176 36 F HN 0.493 nan 8.300 nan 0.000 0.440 37 D N 3.113 123.143 120.400 -0.618 0.000 2.620 37 D HA 0.159 4.798 4.640 -0.001 0.000 0.252 37 D C 0.576 176.572 176.300 -0.507 0.000 1.207 37 D CA -0.037 53.736 54.000 -0.377 0.000 0.884 37 D CB 2.137 42.787 40.800 -0.249 0.000 1.262 37 D HN 0.568 nan 8.370 nan 0.000 0.552 38 S N 2.394 117.987 115.700 -0.178 0.000 2.469 38 S HA -0.151 4.319 4.470 -0.001 0.000 0.238 38 S C 0.635 175.199 174.600 -0.059 0.000 0.998 38 S CA 0.528 58.712 58.200 -0.027 0.000 0.957 38 S CB -0.003 63.358 63.200 0.269 0.000 0.764 38 S HN 0.341 nan 8.310 nan 0.000 0.514 39 D N 2.542 122.893 120.400 -0.082 0.000 2.801 39 D HA 0.676 5.315 4.640 -0.001 0.000 0.232 39 D C -0.118 176.131 176.300 -0.085 0.000 1.128 39 D CA 0.301 54.265 54.000 -0.060 0.000 1.003 39 D CB 0.210 40.983 40.800 -0.046 0.000 1.110 39 D HN 0.562 nan 8.370 nan 0.000 0.477 40 A N 0.275 123.041 122.820 -0.091 0.000 2.572 40 A HA 0.411 4.731 4.320 -0.001 0.000 0.295 40 A C 0.948 178.500 177.584 -0.054 0.000 1.072 40 A CA -0.596 51.390 52.037 -0.086 0.000 0.691 40 A CB 1.525 20.447 19.000 -0.129 0.000 1.291 40 A HN 0.021 nan 8.150 nan 0.000 0.404 41 E N 0.915 121.091 120.200 -0.040 0.000 2.110 41 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 41 E C 0.563 177.156 176.600 -0.012 0.000 0.988 41 E CA 2.209 58.597 56.400 -0.020 0.000 0.804 41 E CB 0.015 29.705 29.700 -0.018 0.000 0.745 41 E HN 0.618 nan 8.360 nan 0.000 0.458 42 N N -0.016 118.670 118.700 -0.023 0.000 2.813 42 N HA 0.254 4.993 4.740 -0.001 0.000 0.282 42 N C -2.808 172.690 175.510 -0.021 0.000 1.748 42 N CA -1.946 51.101 53.050 -0.005 0.000 0.860 42 N CB 0.769 39.255 38.487 -0.001 0.000 1.204 42 N HN -0.132 nan 8.380 nan 0.000 0.490 43 P HA 0.076 nan 4.420 nan 0.000 0.260 43 P C -0.643 176.677 177.300 0.033 0.000 1.185 43 P CA 0.350 63.345 63.100 -0.175 0.000 0.763 43 P CB 0.436 31.983 31.700 -0.254 0.000 0.776 44 R N 2.377 122.879 120.500 0.003 0.000 2.771 44 R HA 0.347 4.686 4.340 -0.001 0.000 0.274 44 R C -0.886 175.628 176.300 0.356 0.000 0.987 44 R CA -1.013 55.237 56.100 0.249 0.000 0.908 44 R CB 1.143 31.520 30.300 0.128 0.000 1.213 44 R HN 0.417 nan 8.270 nan 0.000 0.468 45 Y N 1.464 122.016 120.300 0.421 0.000 2.465 45 Y HA 0.074 4.624 4.550 -0.001 0.000 0.331 45 Y C 0.088 176.153 175.900 0.273 0.000 1.102 45 Y CA 0.813 59.179 58.100 0.443 0.000 1.358 45 Y CB 0.754 39.479 38.460 0.443 0.000 1.213 45 Y HN 0.380 nan 8.280 nan 0.000 0.525 46 E N 7.502 127.696 120.200 -0.010 0.000 2.288 46 E HA 0.336 4.686 4.350 -0.001 0.000 0.268 46 E C -2.714 173.730 176.600 -0.261 0.000 0.885 46 E CA -2.518 53.742 56.400 -0.234 0.000 0.767 46 E CB 1.796 31.351 29.700 -0.242 0.000 1.220 46 E HN 0.371 nan 8.360 nan 0.000 0.427 47 P HA 0.148 nan 4.420 nan 0.000 0.275 47 P C -0.250 176.900 177.300 -0.251 0.000 1.228 47 P CA -0.326 62.629 63.100 -0.240 0.000 0.786 47 P CB 1.152 32.643 31.700 -0.349 0.000 0.927 48 R N 0.702 121.055 120.500 -0.244 0.000 2.531 48 R HA 0.432 4.771 4.340 -0.001 0.000 0.316 48 R C 0.240 176.405 176.300 -0.224 0.000 0.955 48 R CA -0.174 55.787 56.100 -0.232 0.000 1.120 48 R CB 0.775 30.925 30.300 -0.249 0.000 1.361 48 R HN 0.534 nan 8.270 nan 0.000 0.534 49 A N 0.749 123.374 122.820 -0.326 0.000 2.386 49 A HA 0.506 4.825 4.320 -0.001 0.000 0.311 49 A C 0.796 178.087 177.584 -0.489 0.000 1.068 49 A CA -0.609 51.164 52.037 -0.440 0.000 0.743 49 A CB 2.106 20.651 19.000 -0.759 0.000 1.258 49 A HN 0.016 nan 8.150 nan 0.000 0.429 50 R N 1.798 122.131 120.500 -0.279 0.000 2.103 50 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 50 R C 1.661 177.911 176.300 -0.082 0.000 1.142 50 R CA 2.967 58.988 56.100 -0.131 0.000 0.960 50 R CB -0.334 29.965 30.300 -0.003 0.000 0.858 50 R HN 0.941 nan 8.270 nan 0.000 0.439 51 W N -1.129 120.208 121.300 0.061 0.000 2.538 51 W HA -0.071 4.589 4.660 -0.001 0.000 0.254 51 W C 0.686 177.279 176.519 0.124 0.000 1.249 51 W CA 0.106 57.497 57.345 0.077 0.000 1.253 51 W CB -0.717 28.780 29.460 0.062 0.000 1.130 51 W HN 0.052 nan 8.180 nan 0.000 0.618 52 M N 2.215 121.673 119.600 -0.236 0.000 2.686 52 M HA -0.105 4.375 4.480 -0.001 0.000 0.246 52 M C 1.995 178.427 176.300 0.219 0.000 1.096 52 M CA 1.105 56.402 55.300 -0.005 0.000 1.076 52 M CB -1.153 31.403 32.600 -0.072 0.000 1.504 52 M HN 0.322 nan 8.290 nan 0.000 0.524 53 E N -0.382 119.900 120.200 0.137 0.000 2.338 53 E HA -0.205 4.145 4.350 -0.001 0.000 0.197 53 E C 1.274 177.994 176.600 0.200 0.000 1.007 53 E CA 0.783 57.273 56.400 0.151 0.000 0.849 53 E CB -0.367 29.381 29.700 0.080 0.000 0.774 53 E HN 0.569 nan 8.360 nan 0.000 0.506 54 Q N 0.495 120.423 119.800 0.214 0.000 2.488 54 Q HA 0.004 4.344 4.340 -0.001 0.000 0.211 54 Q C 0.008 176.120 176.000 0.187 0.000 0.967 54 Q CA 0.428 56.349 55.803 0.197 0.000 0.926 54 Q CB 0.270 29.137 28.738 0.215 0.000 0.992 54 Q HN 0.246 nan 8.270 nan 0.000 0.506 55 E N 0.269 120.585 120.200 0.194 0.000 2.313 55 E HA 0.278 4.627 4.350 -0.001 0.000 0.272 55 E C 0.100 176.838 176.600 0.231 0.000 1.038 55 E CA -0.141 56.318 56.400 0.098 0.000 0.863 55 E CB 1.202 30.683 29.700 -0.364 0.000 1.060 55 E HN 0.184 nan 8.360 nan 0.000 0.402 56 G N 1.871 110.792 108.800 0.201 0.000 2.588 56 G HA2 0.181 4.140 3.960 -0.001 0.000 0.281 56 G HA3 0.181 4.140 3.960 -0.001 0.000 0.281 56 G C -1.458 173.641 174.900 0.332 0.000 1.236 56 G CA -0.860 44.385 45.100 0.241 0.000 0.969 56 G HN 0.316 nan 8.290 nan 0.000 0.504 57 P HA -0.119 nan 4.420 nan 0.000 0.220 57 P C 1.205 178.679 177.300 0.289 0.000 1.148 57 P CA 1.228 64.555 63.100 0.378 0.000 0.803 57 P CB 0.253 32.096 31.700 0.239 0.000 0.782 58 E N -0.757 119.557 120.200 0.190 0.000 2.153 58 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 58 E C 2.073 178.708 176.600 0.058 0.000 0.988 58 E CA 0.591 57.061 56.400 0.117 0.000 0.811 58 E CB -0.599 29.161 29.700 0.100 0.000 0.746 58 E HN 0.138 nan 8.360 nan 0.000 0.466 59 Y N -0.245 119.987 120.300 -0.114 0.000 2.097 59 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 59 Y C 1.538 177.179 175.900 -0.430 0.000 1.152 59 Y CA 2.268 60.159 58.100 -0.348 0.000 1.136 59 Y CB -0.528 37.600 38.460 -0.555 0.000 0.975 59 Y HN 0.133 nan 8.280 nan 0.000 0.498 60 W N 0.256 121.719 121.300 0.271 0.000 2.388 60 W HA -0.104 4.556 4.660 -0.001 0.000 0.294 60 W C 2.433 178.972 176.519 0.034 0.000 1.212 60 W CA 1.107 58.561 57.345 0.182 0.000 1.271 60 W CB -0.510 29.090 29.460 0.232 0.000 1.126 60 W HN 0.065 nan 8.180 nan 0.000 0.535 61 E N 0.869 121.190 120.200 0.202 0.000 2.077 61 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 61 E C 2.041 178.623 176.600 -0.031 0.000 0.989 61 E CA 1.471 57.931 56.400 0.099 0.000 0.800 61 E CB -0.146 29.607 29.700 0.088 0.000 0.746 61 E HN 0.145 nan 8.360 nan 0.000 0.452 62 R N 0.078 120.501 120.500 -0.128 0.000 2.062 62 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 62 R C 2.290 178.373 176.300 -0.362 0.000 1.136 62 R CA 1.374 57.337 56.100 -0.229 0.000 0.948 62 R CB -0.227 29.908 30.300 -0.275 0.000 0.845 62 R HN 0.151 nan 8.270 nan 0.000 0.430 63 E N 0.060 119.919 120.200 -0.568 0.000 2.110 63 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 63 E C 1.988 178.249 176.600 -0.565 0.000 0.988 63 E CA 1.470 57.344 56.400 -0.876 0.000 0.804 63 E CB -0.209 28.513 29.700 -1.629 0.000 0.745 63 E HN 0.320 nan 8.360 nan 0.000 0.458 64 T N 1.467 115.909 114.554 -0.187 0.000 2.777 64 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 64 T C 1.955 176.593 174.700 -0.103 0.000 1.040 64 T CA 1.152 63.270 62.100 0.030 0.000 1.141 64 T CB -0.123 68.866 68.868 0.202 0.000 0.868 64 T HN 0.214 nan 8.240 nan 0.000 0.444 65 Q N 0.667 120.397 119.800 -0.116 0.000 2.061 65 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 65 Q C 2.417 178.302 176.000 -0.192 0.000 0.984 65 Q CA 1.403 57.133 55.803 -0.123 0.000 0.846 65 Q CB -0.135 28.541 28.738 -0.104 0.000 0.902 65 Q HN 0.467 nan 8.270 nan 0.000 0.421 66 K N 0.186 120.434 120.400 -0.252 0.000 2.057 66 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 66 K C 2.066 178.480 176.600 -0.310 0.000 1.049 66 K CA 1.217 57.340 56.287 -0.274 0.000 0.931 66 K CB -0.197 32.106 32.500 -0.328 0.000 0.714 66 K HN 0.153 nan 8.250 nan 0.000 0.440 67 A N 1.802 124.382 122.820 -0.400 0.000 1.902 67 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 67 A C 1.846 179.022 177.584 -0.681 0.000 1.181 67 A CA 1.562 53.231 52.037 -0.614 0.000 0.623 67 A CB -0.300 17.990 19.000 -1.184 0.000 0.818 67 A HN 0.192 nan 8.150 nan 0.000 0.443 68 K N -0.799 119.325 120.400 -0.460 0.000 2.148 68 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 68 K C 2.057 178.513 176.600 -0.241 0.000 1.050 68 K CA 0.928 57.064 56.287 -0.252 0.000 0.942 68 K CB -0.357 32.092 32.500 -0.085 0.000 0.724 68 K HN 0.483 nan 8.250 nan 0.000 0.446 69 G N 1.735 110.391 108.800 -0.240 0.000 2.408 69 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 69 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 69 G C 1.282 176.043 174.900 -0.232 0.000 1.150 69 G CA 0.553 45.535 45.100 -0.196 0.000 0.776 69 G HN 0.211 nan 8.290 nan 0.000 0.542 70 N N 0.997 119.503 118.700 -0.323 0.000 2.142 70 N HA -0.070 4.670 4.740 -0.001 0.000 0.186 70 N C 2.048 177.288 175.510 -0.450 0.000 1.023 70 N CA 1.061 53.924 53.050 -0.312 0.000 0.852 70 N CB -0.412 37.855 38.487 -0.368 0.000 0.998 70 N HN 0.489 nan 8.380 nan 0.000 0.424 71 E N 0.575 120.322 120.200 -0.754 0.000 2.097 71 E HA -0.226 4.124 4.350 -0.001 0.000 0.196 71 E C 1.810 178.328 176.600 -0.136 0.000 1.000 71 E CA 1.181 57.299 56.400 -0.470 0.000 0.804 71 E CB 0.015 29.587 29.700 -0.214 0.000 0.740 71 E HN 0.257 nan 8.360 nan 0.000 0.454 72 Q N -0.075 119.643 119.800 -0.137 0.000 2.046 72 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 72 Q C 2.337 178.290 176.000 -0.078 0.000 0.975 72 Q CA 1.790 57.546 55.803 -0.078 0.000 0.836 72 Q CB -0.391 28.297 28.738 -0.084 0.000 0.896 72 Q HN 0.292 nan 8.270 nan 0.000 0.428 73 S N -0.804 114.818 115.700 -0.130 0.000 2.383 73 S HA -0.092 4.377 4.470 -0.001 0.000 0.227 73 S C 1.838 176.299 174.600 -0.230 0.000 1.026 73 S CA 0.822 58.903 58.200 -0.198 0.000 0.981 73 S CB -0.598 62.432 63.200 -0.282 0.000 0.818 73 S HN 0.295 nan 8.310 nan 0.000 0.472 74 F N 1.945 121.875 119.950 -0.032 0.000 2.325 74 F HA 0.245 4.772 4.527 -0.001 0.000 0.299 74 F C 2.802 178.627 175.800 0.042 0.000 1.090 74 F CA 0.797 58.831 58.000 0.056 0.000 1.392 74 F CB -0.219 38.876 39.000 0.158 0.000 1.053 74 F HN 0.143 nan 8.300 nan 0.000 0.521 75 R N 0.345 120.934 120.500 0.147 0.000 2.075 75 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 75 R C 2.052 178.371 176.300 0.032 0.000 1.126 75 R CA 1.444 57.602 56.100 0.096 0.000 0.963 75 R CB -0.455 29.881 30.300 0.060 0.000 0.858 75 R HN 0.162 nan 8.270 nan 0.000 0.435 76 V N 1.593 121.496 119.914 -0.018 0.000 2.343 76 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 76 V C 1.705 177.740 176.094 -0.097 0.000 1.051 76 V CA 2.015 64.277 62.300 -0.063 0.000 1.036 76 V CB -0.483 31.290 31.823 -0.084 0.000 0.654 76 V HN 0.348 nan 8.190 nan 0.000 0.451 77 D N 0.204 120.545 120.400 -0.098 0.000 2.123 77 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 77 D C 2.130 178.347 176.300 -0.138 0.000 0.992 77 D CA 1.297 55.214 54.000 -0.139 0.000 0.833 77 D CB -0.311 40.443 40.800 -0.077 0.000 0.954 77 D HN 0.340 nan 8.370 nan 0.000 0.455 78 L N 0.284 121.500 121.223 -0.012 0.000 2.042 78 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 78 L C 2.644 179.477 176.870 -0.062 0.000 1.076 78 L CA 1.089 55.937 54.840 0.014 0.000 0.749 78 L CB -0.296 41.836 42.059 0.122 0.000 0.893 78 L HN -0.019 nan 8.230 nan 0.000 0.432 79 R N -0.399 120.060 120.500 -0.069 0.000 2.075 79 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 79 R C 2.231 178.421 176.300 -0.183 0.000 1.126 79 R CA 1.921 57.968 56.100 -0.089 0.000 0.963 79 R CB -0.280 29.981 30.300 -0.065 0.000 0.858 79 R HN 0.248 nan 8.270 nan 0.000 0.435 80 T N 1.737 116.124 114.554 -0.278 0.000 2.684 80 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 80 T C 1.632 175.905 174.700 -0.712 0.000 1.036 80 T CA 1.130 62.931 62.100 -0.499 0.000 1.148 80 T CB -0.160 68.359 68.868 -0.582 0.000 0.863 80 T HN 0.075 nan 8.240 nan 0.000 0.436 81 L N 0.715 121.582 121.223 -0.592 0.000 2.191 81 L HA 0.078 4.418 4.340 -0.001 0.000 0.212 81 L C 2.226 178.997 176.870 -0.166 0.000 1.103 81 L CA 1.178 55.720 54.840 -0.497 0.000 0.769 81 L CB -0.972 40.618 42.059 -0.781 0.000 0.908 81 L HN 0.304 nan 8.230 nan 0.000 0.438 82 L N -1.488 119.644 121.223 -0.152 0.000 2.131 82 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 82 L C 2.412 179.279 176.870 -0.005 0.000 1.092 82 L CA 1.223 56.036 54.840 -0.046 0.000 0.759 82 L CB -1.047 40.986 42.059 -0.044 0.000 0.903 82 L HN 0.394 nan 8.230 nan 0.000 0.435 83 G N -1.235 107.520 108.800 -0.075 0.000 2.394 83 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.214 83 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.214 83 G C 1.335 176.282 174.900 0.079 0.000 1.176 83 G CA 0.152 45.243 45.100 -0.015 0.000 0.786 83 G HN 0.158 nan 8.290 nan 0.000 0.533 84 Y N 0.075 120.293 120.300 -0.137 0.000 2.165 84 Y HA -0.066 4.483 4.550 -0.001 0.000 0.286 84 Y C 2.195 177.903 175.900 -0.319 0.000 1.155 84 Y CA 0.265 58.199 58.100 -0.276 0.000 1.164 84 Y CB -0.807 37.389 38.460 -0.440 0.000 0.978 84 Y HN 0.311 nan 8.280 nan 0.000 0.513 85 Y N -0.519 119.875 120.300 0.156 0.000 2.457 85 Y HA 0.130 4.679 4.550 -0.001 0.000 0.263 85 Y C 0.921 176.872 175.900 0.084 0.000 1.164 85 Y CA -0.165 58.011 58.100 0.127 0.000 1.274 85 Y CB -0.335 38.232 38.460 0.178 0.000 1.097 85 Y HN 0.076 nan 8.280 nan 0.000 0.523 86 N N 1.599 120.399 118.700 0.166 0.000 2.727 86 N HA -0.232 4.508 4.740 -0.001 0.000 0.251 86 N C -0.976 174.605 175.510 0.118 0.000 1.040 86 N CA 0.599 53.716 53.050 0.112 0.000 0.712 86 N CB -0.973 37.568 38.487 0.091 0.000 0.912 86 N HN 0.508 nan 8.380 nan 0.000 0.545 87 Q N -0.446 119.423 119.800 0.115 0.000 2.248 87 Q HA 0.557 4.896 4.340 -0.001 0.000 0.263 87 Q C 0.302 176.353 176.000 0.085 0.000 1.007 87 Q CA -0.659 55.207 55.803 0.104 0.000 0.877 87 Q CB 1.427 30.211 28.738 0.077 0.000 1.315 87 Q HN 0.442 nan 8.270 nan 0.000 0.454 88 S N 0.112 115.875 115.700 0.105 0.000 2.645 88 S HA 0.179 4.649 4.470 -0.001 0.000 0.266 88 S C 0.377 175.041 174.600 0.107 0.000 1.258 88 S CA -0.499 57.755 58.200 0.090 0.000 0.990 88 S CB 0.768 64.016 63.200 0.080 0.000 0.967 88 S HN 0.598 nan 8.310 nan 0.000 0.556 89 K N 0.924 121.372 120.400 0.080 0.000 2.487 89 K HA 0.118 4.437 4.320 -0.001 0.000 0.192 89 K C 1.676 178.327 176.600 0.086 0.000 1.027 89 K CA 0.560 56.896 56.287 0.082 0.000 1.054 89 K CB -0.283 32.250 32.500 0.054 0.000 0.824 89 K HN 0.771 nan 8.250 nan 0.000 0.510 90 G N 1.203 110.052 108.800 0.082 0.000 2.683 90 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.213 90 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.213 90 G C 0.602 175.534 174.900 0.054 0.000 1.142 90 G CA 0.043 45.179 45.100 0.060 0.000 0.793 90 G HN 0.290 nan 8.290 nan 0.000 0.534 91 G N -0.352 108.498 108.800 0.084 0.000 2.462 91 G HA2 0.430 4.389 3.960 -0.001 0.000 0.319 91 G HA3 0.430 4.389 3.960 -0.001 0.000 0.319 91 G C -0.480 174.386 174.900 -0.056 0.000 1.171 91 G CA -0.113 44.981 45.100 -0.010 0.000 0.920 91 G HN 0.180 nan 8.290 nan 0.000 0.499 92 S N -0.218 115.366 115.700 -0.193 0.000 2.537 92 S HA 0.503 4.972 4.470 -0.001 0.000 0.275 92 S C -0.410 173.936 174.600 -0.424 0.000 1.272 92 S CA -0.682 57.424 58.200 -0.157 0.000 1.050 92 S CB 0.195 63.338 63.200 -0.096 0.000 0.961 92 S HN 0.561 nan 8.310 nan 0.000 0.496 93 H N 1.722 120.808 119.070 0.027 0.000 2.894 93 H HA 0.487 5.042 4.556 -0.001 0.000 0.368 93 H C -0.741 174.616 175.328 0.049 0.000 1.181 93 H CA -0.645 55.400 56.048 -0.005 0.000 1.146 93 H CB 2.026 31.842 29.762 0.091 0.000 1.839 93 H HN 0.528 nan 8.280 nan 0.000 0.557 94 T N 2.302 116.933 114.554 0.128 0.000 2.881 94 T HA 0.465 4.814 4.350 -0.001 0.000 0.290 94 T C 0.202 175.046 174.700 0.239 0.000 1.000 94 T CA -0.568 61.614 62.100 0.136 0.000 0.978 94 T CB 1.138 70.029 68.868 0.039 0.000 0.997 94 T HN 0.285 nan 8.240 nan 0.000 0.443 95 I N 2.794 123.515 120.570 0.253 0.000 2.441 95 I HA 0.446 4.615 4.170 -0.001 0.000 0.295 95 I C -0.138 176.068 176.117 0.148 0.000 0.994 95 I CA -0.747 60.730 61.300 0.295 0.000 1.144 95 I CB 1.928 40.165 38.000 0.396 0.000 1.314 95 I HN 0.427 nan 8.210 nan 0.000 0.445 96 Q N 4.649 124.534 119.800 0.142 0.000 2.375 96 Q HA 0.746 5.086 4.340 -0.001 0.000 0.271 96 Q C -1.563 174.421 176.000 -0.026 0.000 1.074 96 Q CA -0.798 55.033 55.803 0.046 0.000 0.808 96 Q CB 3.529 32.318 28.738 0.086 0.000 1.327 96 Q HN 0.387 nan 8.270 nan 0.000 0.441 97 V N 2.172 122.021 119.914 -0.108 0.000 2.760 97 V HA 0.551 4.671 4.120 -0.001 0.000 0.309 97 V C -1.268 174.778 176.094 -0.080 0.000 1.077 97 V CA -0.831 61.345 62.300 -0.206 0.000 0.910 97 V CB 1.957 33.540 31.823 -0.401 0.000 1.008 97 V HN 0.689 nan 8.190 nan 0.000 0.424 98 I N 3.195 123.740 120.570 -0.042 0.000 2.436 98 I HA 0.801 4.971 4.170 -0.001 0.000 0.289 98 I C -0.304 175.868 176.117 0.093 0.000 1.010 98 I CA 0.356 61.593 61.300 -0.105 0.000 1.098 98 I CB 1.963 39.850 38.000 -0.187 0.000 1.266 98 I HN 0.629 nan 8.210 nan 0.000 0.434 99 S N 4.682 120.456 115.700 0.125 0.000 2.526 99 S HA 1.009 5.479 4.470 -0.001 0.000 0.293 99 S C -0.314 174.413 174.600 0.211 0.000 1.092 99 S CA -0.436 57.901 58.200 0.229 0.000 0.980 99 S CB 1.746 65.084 63.200 0.229 0.000 1.048 99 S HN 1.109 nan 8.310 nan 0.000 0.483 100 G N 0.088 108.858 108.800 -0.050 0.000 2.451 100 G HA2 0.564 4.523 3.960 -0.001 0.000 0.292 100 G HA3 0.564 4.523 3.960 -0.001 0.000 0.292 100 G C -1.216 173.313 174.900 -0.618 0.000 1.427 100 G CA -0.210 44.765 45.100 -0.209 0.000 0.792 100 G HN 1.307 nan 8.290 nan 0.000 0.498 101 c N -1.140 117.280 118.600 -0.300 0.000 2.994 101 c HA 0.953 5.522 4.570 -0.001 0.000 0.305 101 c C -0.735 173.320 174.090 -0.057 0.000 1.251 101 c CA -1.075 55.111 56.329 -0.237 0.000 1.478 101 c CB 1.316 43.744 42.510 -0.136 0.000 1.922 101 c HN 0.931 nan 8.230 nan 0.000 0.472 102 E N 0.856 121.053 120.200 -0.006 0.000 2.272 102 E HA 0.660 5.010 4.350 -0.001 0.000 0.269 102 E C -0.746 175.883 176.600 0.048 0.000 0.877 102 E CA -0.709 55.733 56.400 0.070 0.000 0.755 102 E CB 2.499 32.273 29.700 0.124 0.000 1.192 102 E HN 0.881 nan 8.360 nan 0.000 0.422 103 V N -0.924 119.028 119.914 0.063 0.000 2.960 103 V HA 0.879 4.999 4.120 -0.001 0.000 0.315 103 V C 0.434 176.553 176.094 0.043 0.000 1.087 103 V CA -0.684 61.644 62.300 0.048 0.000 0.982 103 V CB 1.536 33.390 31.823 0.053 0.000 1.039 103 V HN 0.710 nan 8.190 nan 0.000 0.437 104 G N 0.846 109.661 108.800 0.026 0.000 2.563 104 G HA2 0.397 4.356 3.960 -0.001 0.000 0.283 104 G HA3 0.397 4.356 3.960 -0.001 0.000 0.283 104 G C 0.781 175.701 174.900 0.033 0.000 1.309 104 G CA 0.114 45.220 45.100 0.009 0.000 1.022 104 G HN 0.986 nan 8.290 nan 0.000 0.501 105 S N 0.193 115.902 115.700 0.015 0.000 2.440 105 S HA -0.132 4.338 4.470 -0.001 0.000 0.238 105 S C 1.713 176.342 174.600 0.048 0.000 1.010 105 S CA 1.606 59.833 58.200 0.046 0.000 0.972 105 S CB -0.160 63.051 63.200 0.019 0.000 0.774 105 S HN 0.785 nan 8.310 nan 0.000 0.501 106 D N 0.022 120.438 120.400 0.026 0.000 2.328 106 D HA 0.217 4.856 4.640 -0.001 0.000 0.221 106 D C 1.217 177.523 176.300 0.010 0.000 1.072 106 D CA 0.642 54.650 54.000 0.013 0.000 0.850 106 D CB -0.620 40.182 40.800 0.003 0.000 0.922 106 D HN 0.343 nan 8.370 nan 0.000 0.516 107 G N 0.435 109.250 108.800 0.025 0.000 2.179 107 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 107 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 107 G C 0.221 175.121 174.900 0.001 0.000 0.977 107 G CA -0.013 45.095 45.100 0.013 0.000 0.641 107 G HN 0.470 nan 8.290 nan 0.000 0.533 108 R N -0.523 119.978 120.500 0.002 0.000 2.404 108 R HA 0.571 4.911 4.340 -0.001 0.000 0.291 108 R C 0.482 176.781 176.300 -0.001 0.000 1.025 108 R CA -0.947 55.150 56.100 -0.005 0.000 0.991 108 R CB 1.179 31.475 30.300 -0.007 0.000 1.053 108 R HN 0.232 nan 8.270 nan 0.000 0.479 109 L N 3.268 124.486 121.223 -0.009 0.000 2.540 109 L HA -0.071 4.268 4.340 -0.001 0.000 0.276 109 L C 0.270 177.141 176.870 0.001 0.000 1.212 109 L CA 0.944 55.779 54.840 -0.008 0.000 0.893 109 L CB 0.294 42.341 42.059 -0.021 0.000 1.138 109 L HN 0.702 nan 8.230 nan 0.000 0.491 110 L N 4.734 125.964 121.223 0.012 0.000 2.362 110 L HA 0.311 4.650 4.340 -0.001 0.000 0.204 110 L C 0.583 177.474 176.870 0.034 0.000 1.060 110 L CA 0.056 54.909 54.840 0.022 0.000 0.827 110 L CB -0.100 41.976 42.059 0.030 0.000 1.027 110 L HN 0.795 nan 8.230 nan 0.000 0.474 111 R N -0.952 119.573 120.500 0.042 0.000 2.709 111 R HA 0.601 4.940 4.340 -0.001 0.000 0.270 111 R C -1.215 175.089 176.300 0.008 0.000 1.038 111 R CA -0.677 55.463 56.100 0.066 0.000 0.872 111 R CB 1.045 31.433 30.300 0.147 0.000 1.259 111 R HN -0.103 nan 8.270 nan 0.000 0.473 112 G N 0.758 109.555 108.800 -0.005 0.000 2.619 112 G HA2 0.767 4.727 3.960 -0.001 0.000 0.296 112 G HA3 0.767 4.727 3.960 -0.001 0.000 0.296 112 G C -1.813 173.053 174.900 -0.056 0.000 1.334 112 G CA -0.846 44.139 45.100 -0.191 0.000 0.934 112 G HN 0.674 nan 8.290 nan 0.000 0.476 113 Y N -2.086 118.269 120.300 0.091 0.000 2.641 113 Y HA 0.786 5.335 4.550 -0.001 0.000 0.333 113 Y C -0.951 175.039 175.900 0.150 0.000 1.174 113 Y CA -1.452 56.708 58.100 0.101 0.000 1.057 113 Y CB 1.643 40.154 38.460 0.084 0.000 1.322 113 Y HN 0.661 nan 8.280 nan 0.000 0.457 114 Q N 1.681 121.725 119.800 0.407 0.000 2.313 114 Q HA 0.468 4.807 4.340 -0.001 0.000 0.255 114 Q C -2.100 174.178 176.000 0.463 0.000 0.944 114 Q CA -0.512 55.535 55.803 0.406 0.000 0.881 114 Q CB 2.160 31.146 28.738 0.413 0.000 1.375 114 Q HN 0.889 nan 8.270 nan 0.000 0.422 115 Q N 2.239 122.272 119.800 0.388 0.000 2.372 115 Q HA 0.474 4.813 4.340 -0.001 0.000 0.273 115 Q C -1.634 174.600 176.000 0.390 0.000 1.078 115 Q CA -0.730 55.320 55.803 0.411 0.000 0.806 115 Q CB 2.425 31.322 28.738 0.266 0.000 1.332 115 Q HN 0.521 nan 8.270 nan 0.000 0.435 116 Y N 0.053 120.561 120.300 0.347 0.000 2.509 116 Y HA 0.759 5.309 4.550 -0.001 0.000 0.341 116 Y C -0.354 175.749 175.900 0.338 0.000 1.038 116 Y CA -0.629 57.685 58.100 0.358 0.000 1.089 116 Y CB 2.287 41.016 38.460 0.448 0.000 1.241 116 Y HN 0.703 nan 8.280 nan 0.000 0.468 117 A N 2.085 125.169 122.820 0.441 0.000 2.475 117 A HA 0.658 4.978 4.320 -0.001 0.000 0.301 117 A C -2.479 175.330 177.584 0.375 0.000 1.059 117 A CA -0.632 51.625 52.037 0.368 0.000 0.710 117 A CB 1.157 20.297 19.000 0.232 0.000 1.288 117 A HN 0.589 nan 8.150 nan 0.000 0.408 118 Y N 1.446 121.854 120.300 0.180 0.000 2.331 118 Y HA 0.448 4.997 4.550 -0.001 0.000 0.334 118 Y C -0.216 175.717 175.900 0.055 0.000 0.960 118 Y CA -1.111 57.035 58.100 0.078 0.000 1.130 118 Y CB 1.107 39.569 38.460 0.003 0.000 1.164 118 Y HN 0.884 nan 8.280 nan 0.000 0.458 119 D N 4.032 124.270 120.400 -0.270 0.000 2.708 119 D HA -0.141 4.499 4.640 -0.001 0.000 0.236 119 D C 0.624 176.861 176.300 -0.105 0.000 1.146 119 D CA 2.064 55.895 54.000 -0.280 0.000 0.662 119 D CB -1.064 39.442 40.800 -0.491 0.000 1.059 119 D HN 1.284 nan 8.370 nan 0.000 0.428 123 Y N 2.065 122.494 120.300 0.215 0.000 2.808 123 Y HA 0.569 5.118 4.550 -0.001 0.000 0.244 123 Y C -0.361 175.615 175.900 0.126 0.000 1.033 123 Y CA 0.260 58.481 58.100 0.201 0.000 1.415 123 Y CB 0.748 39.366 38.460 0.264 0.000 1.420 123 Y HN 0.495 nan 8.280 nan 0.000 0.484 124 I N 0.706 121.412 120.570 0.228 0.000 2.827 124 I HA 0.680 4.850 4.170 -0.001 0.000 0.298 124 I C -1.792 174.557 176.117 0.387 0.000 1.235 124 I CA -1.019 60.348 61.300 0.111 0.000 1.021 124 I CB 2.124 40.028 38.000 -0.159 0.000 1.259 124 I HN 0.236 nan 8.210 nan 0.000 0.427 125 A N 5.708 128.774 122.820 0.409 0.000 2.549 125 A HA 0.665 4.984 4.320 -0.001 0.000 0.297 125 A C -1.842 176.059 177.584 0.528 0.000 1.061 125 A CA -0.532 51.792 52.037 0.478 0.000 0.690 125 A CB 1.680 20.862 19.000 0.303 0.000 1.287 125 A HN 0.637 nan 8.150 nan 0.000 0.402 126 L N 1.845 123.336 121.223 0.447 0.000 2.367 126 L HA 0.318 4.657 4.340 -0.001 0.000 0.275 126 L C 0.152 177.049 176.870 0.044 0.000 1.129 126 L CA -0.098 54.772 54.840 0.051 0.000 0.839 126 L CB 0.218 42.207 42.059 -0.117 0.000 1.133 126 L HN 0.712 nan 8.230 nan 0.000 0.453 127 N N 3.068 121.742 118.700 -0.044 0.000 2.399 127 N HA 0.023 4.763 4.740 -0.001 0.000 0.250 127 N C 0.755 176.261 175.510 -0.007 0.000 1.272 127 N CA -0.115 52.935 53.050 -0.000 0.000 0.928 127 N CB 0.539 39.016 38.487 -0.017 0.000 1.158 127 N HN 0.644 nan 8.380 nan 0.000 0.463 128 E N 0.069 120.282 120.200 0.021 0.000 2.209 128 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 128 E C 0.544 177.145 176.600 0.002 0.000 0.993 128 E CA 1.265 57.683 56.400 0.030 0.000 0.819 128 E CB -0.062 29.659 29.700 0.035 0.000 0.745 128 E HN 0.590 nan 8.360 nan 0.000 0.477 129 D N 0.544 120.932 120.400 -0.020 0.000 2.348 129 D HA -0.145 4.495 4.640 -0.001 0.000 0.216 129 D C 0.993 177.258 176.300 -0.058 0.000 0.970 129 D CA 0.350 54.330 54.000 -0.032 0.000 0.889 129 D CB -0.327 40.453 40.800 -0.033 0.000 0.912 129 D HN 0.209 nan 8.370 nan 0.000 0.524 130 L N -1.947 119.222 121.223 -0.089 0.000 4.429 130 L HA -0.324 4.015 4.340 -0.001 0.000 0.422 130 L C 1.169 177.927 176.870 -0.186 0.000 1.149 130 L CA 1.080 55.838 54.840 -0.136 0.000 0.972 130 L CB -1.713 40.300 42.059 -0.077 0.000 2.059 130 L HN 0.174 nan 8.230 nan 0.000 0.870 131 K N -0.633 119.659 120.400 -0.179 0.000 2.387 131 K HA 0.165 4.484 4.320 -0.001 0.000 0.197 131 K C 0.957 177.425 176.600 -0.221 0.000 1.127 131 K CA 1.173 57.365 56.287 -0.158 0.000 0.950 131 K CB 0.739 33.193 32.500 -0.075 0.000 1.017 131 K HN 0.527 nan 8.250 nan 0.000 0.519 132 T N -1.939 112.464 114.554 -0.252 0.000 2.907 132 T HA 0.528 4.878 4.350 -0.001 0.000 0.290 132 T C -1.221 173.285 174.700 -0.323 0.000 1.066 132 T CA -0.962 61.008 62.100 -0.217 0.000 1.012 132 T CB 1.153 70.007 68.868 -0.023 0.000 1.184 132 T HN 0.074 nan 8.240 nan 0.000 0.522 133 W N 0.019 121.376 121.300 0.095 0.000 2.639 133 W HA 0.659 5.318 4.660 -0.001 0.000 0.347 133 W C 0.163 176.704 176.519 0.038 0.000 1.067 133 W CA -0.770 56.634 57.345 0.099 0.000 1.218 133 W CB 1.732 31.268 29.460 0.126 0.000 1.393 133 W HN 0.765 nan 8.180 nan 0.000 0.557 134 T N 1.198 115.922 114.554 0.282 0.000 2.812 134 T HA 0.722 5.071 4.350 -0.001 0.000 0.282 134 T C -0.834 173.910 174.700 0.073 0.000 0.990 134 T CA -0.500 61.680 62.100 0.134 0.000 0.960 134 T CB 0.384 69.310 68.868 0.097 0.000 0.948 134 T HN 0.559 nan 8.240 nan 0.000 0.438 135 A N 3.215 126.013 122.820 -0.036 0.000 2.292 135 A HA 0.759 5.078 4.320 -0.001 0.000 0.319 135 A C 1.248 178.756 177.584 -0.126 0.000 1.206 135 A CA -0.209 51.728 52.037 -0.165 0.000 0.835 135 A CB 0.731 19.555 19.000 -0.292 0.000 1.164 135 A HN 1.110 nan 8.150 nan 0.000 0.505 136 A N 1.953 124.694 122.820 -0.131 0.000 2.119 136 A HA 0.347 4.666 4.320 -0.001 0.000 0.216 136 A C 0.611 178.167 177.584 -0.047 0.000 1.152 136 A CA 1.593 53.602 52.037 -0.046 0.000 0.708 136 A CB -0.351 18.663 19.000 0.023 0.000 0.805 136 A HN 0.955 nan 8.150 nan 0.000 0.460 137 D N -4.231 116.100 120.400 -0.115 0.000 2.759 137 D HA 0.292 4.931 4.640 -0.001 0.000 0.321 137 D C 0.458 176.652 176.300 -0.175 0.000 1.267 137 D CA -0.654 53.300 54.000 -0.077 0.000 0.933 137 D CB -0.171 40.658 40.800 0.048 0.000 1.431 137 D HN -0.106 nan 8.370 nan 0.000 0.504 138 M N -0.087 119.421 119.600 -0.152 0.000 2.296 138 M HA 0.043 4.523 4.480 -0.001 0.000 0.265 138 M C 1.851 177.936 176.300 -0.358 0.000 1.064 138 M CA 1.579 56.745 55.300 -0.223 0.000 1.109 138 M CB -0.308 32.194 32.600 -0.163 0.000 1.396 138 M HN 0.604 nan 8.290 nan 0.000 0.430 139 A N 0.519 123.102 122.820 -0.395 0.000 1.873 139 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 139 A C 2.341 179.593 177.584 -0.554 0.000 1.186 139 A CA 1.741 53.438 52.037 -0.567 0.000 0.616 139 A CB -0.862 17.771 19.000 -0.613 0.000 0.823 139 A HN 0.465 nan 8.150 nan 0.000 0.442 140 A N -0.829 121.606 122.820 -0.642 0.000 2.070 140 A HA 0.002 4.322 4.320 -0.001 0.000 0.220 140 A C 2.027 179.200 177.584 -0.685 0.000 1.159 140 A CA 1.584 53.024 52.037 -0.995 0.000 0.656 140 A CB -0.488 17.781 19.000 -1.218 0.000 0.800 140 A HN 0.588 nan 8.150 nan 0.000 0.453 141 L N -0.236 120.656 121.223 -0.553 0.000 2.201 141 L HA -0.017 4.322 4.340 -0.001 0.000 0.212 141 L C 2.074 178.543 176.870 -0.669 0.000 1.105 141 L CA 1.356 55.852 54.840 -0.574 0.000 0.775 141 L CB -0.356 41.447 42.059 -0.427 0.000 0.913 141 L HN 0.439 nan 8.230 nan 0.000 0.440 142 I N -1.340 118.886 120.570 -0.574 0.000 2.202 142 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 142 I C 2.155 177.993 176.117 -0.466 0.000 1.091 142 I CA 1.562 62.568 61.300 -0.491 0.000 1.368 142 I CB -0.706 36.856 38.000 -0.730 0.000 1.058 142 I HN 0.206 nan 8.210 nan 0.000 0.410 143 T N 0.616 114.828 114.554 -0.570 0.000 2.708 143 T HA -0.237 4.112 4.350 -0.001 0.000 0.266 143 T C 1.915 176.044 174.700 -0.952 0.000 1.037 143 T CA 1.542 63.172 62.100 -0.784 0.000 1.146 143 T CB -0.220 68.113 68.868 -0.892 0.000 0.865 143 T HN 0.289 nan 8.240 nan 0.000 0.435 144 K N 0.336 120.267 120.400 -0.781 0.000 2.044 144 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 144 K C 2.074 178.517 176.600 -0.261 0.000 1.049 144 K CA 1.802 57.754 56.287 -0.558 0.000 0.927 144 K CB -0.244 31.998 32.500 -0.430 0.000 0.713 144 K HN 0.589 nan 8.250 nan 0.000 0.443 145 H N -0.273 118.670 119.070 -0.212 0.000 2.387 145 H HA -0.047 4.508 4.556 -0.001 0.000 0.299 145 H C 2.056 177.340 175.328 -0.073 0.000 1.090 145 H CA 1.332 57.316 56.048 -0.107 0.000 1.332 145 H CB 0.213 29.905 29.762 -0.117 0.000 1.386 145 H HN 0.200 nan 8.280 nan 0.000 0.516 146 K N 0.140 120.524 120.400 -0.026 0.000 2.026 146 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 146 K C 1.763 178.466 176.600 0.172 0.000 1.048 146 K CA 1.324 57.626 56.287 0.024 0.000 0.929 146 K CB -0.076 32.398 32.500 -0.044 0.000 0.713 146 K HN 0.340 nan 8.250 nan 0.000 0.439 147 W N 1.867 123.086 121.300 -0.135 0.000 2.425 147 W HA -0.064 4.596 4.660 -0.001 0.000 0.277 147 W C 1.726 178.280 176.519 0.059 0.000 1.231 147 W CA 0.559 57.827 57.345 -0.128 0.000 1.248 147 W CB -0.634 28.544 29.460 -0.471 0.000 1.117 147 W HN 0.243 nan 8.180 nan 0.000 0.568 148 E N -0.339 120.043 120.200 0.303 0.000 2.072 148 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 148 E C 2.118 178.830 176.600 0.186 0.000 0.982 148 E CA 0.934 57.504 56.400 0.284 0.000 0.803 148 E CB -0.229 29.627 29.700 0.259 0.000 0.755 148 E HN 0.116 nan 8.360 nan 0.000 0.453 149 Q N -0.036 119.850 119.800 0.143 0.000 2.167 149 Q HA -0.054 4.286 4.340 -0.001 0.000 0.202 149 Q C 1.822 177.878 176.000 0.092 0.000 0.970 149 Q CA 1.203 57.062 55.803 0.093 0.000 0.855 149 Q CB -0.069 28.707 28.738 0.064 0.000 0.911 149 Q HN 0.219 nan 8.270 nan 0.000 0.438 150 A N -0.424 122.468 122.820 0.119 0.000 2.275 150 A HA 0.364 4.684 4.320 -0.001 0.000 0.212 150 A C 1.310 178.947 177.584 0.088 0.000 1.201 150 A CA 0.705 52.796 52.037 0.090 0.000 0.843 150 A CB -0.157 18.895 19.000 0.087 0.000 0.873 150 A HN 0.354 nan 8.150 nan 0.000 0.492 151 G N 0.168 109.045 108.800 0.127 0.000 2.273 151 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.280 151 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.280 151 G C 0.494 175.470 174.900 0.126 0.000 1.047 151 G CA 0.566 45.741 45.100 0.125 0.000 0.869 151 G HN 0.476 nan 8.290 nan 0.000 0.502 152 E N -0.282 120.020 120.200 0.169 0.000 2.150 152 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 152 E C 2.802 179.546 176.600 0.239 0.000 0.985 152 E CA 1.218 57.685 56.400 0.111 0.000 0.814 152 E CB -0.512 29.121 29.700 -0.113 0.000 0.752 152 E HN 0.858 nan 8.360 nan 0.000 0.466 153 A N 1.584 124.628 122.820 0.374 0.000 1.908 153 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 153 A C 2.145 179.744 177.584 0.026 0.000 1.181 153 A CA 1.791 53.897 52.037 0.115 0.000 0.627 153 A CB -0.503 18.448 19.000 -0.082 0.000 0.818 153 A HN 0.301 nan 8.150 nan 0.000 0.445 154 E N -0.397 119.836 120.200 0.054 0.000 2.110 154 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 154 E C 2.263 178.884 176.600 0.035 0.000 0.988 154 E CA 1.007 57.425 56.400 0.030 0.000 0.804 154 E CB -0.085 29.637 29.700 0.036 0.000 0.745 154 E HN 0.594 nan 8.360 nan 0.000 0.458 155 R N -0.057 120.469 120.500 0.045 0.000 2.092 155 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 155 R C 2.485 178.825 176.300 0.067 0.000 1.119 155 R CA 0.888 57.013 56.100 0.041 0.000 0.970 155 R CB -0.292 30.016 30.300 0.014 0.000 0.864 155 R HN 0.214 nan 8.270 nan 0.000 0.440 156 L N 1.284 122.549 121.223 0.070 0.000 2.056 156 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 156 L C 2.381 179.320 176.870 0.115 0.000 1.078 156 L CA 1.663 56.568 54.840 0.108 0.000 0.749 156 L CB -0.524 41.605 42.059 0.117 0.000 0.901 156 L HN -0.016 nan 8.230 nan 0.000 0.433 157 R N -0.504 120.019 120.500 0.038 0.000 2.091 157 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 157 R C 2.132 178.450 176.300 0.030 0.000 1.136 157 R CA 1.464 57.571 56.100 0.011 0.000 0.959 157 R CB -0.367 29.918 30.300 -0.024 0.000 0.856 157 R HN 0.495 nan 8.270 nan 0.000 0.437 158 A N 0.044 122.894 122.820 0.049 0.000 1.933 158 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 158 A C 2.000 179.625 177.584 0.068 0.000 1.175 158 A CA 1.413 53.479 52.037 0.048 0.000 0.628 158 A CB -0.844 18.188 19.000 0.053 0.000 0.814 158 A HN 0.650 nan 8.150 nan 0.000 0.444 159 Y N 0.517 120.823 120.300 0.008 0.000 2.163 159 Y HA -0.122 4.427 4.550 -0.001 0.000 0.288 159 Y C 1.907 177.825 175.900 0.030 0.000 1.136 159 Y CA 1.833 59.946 58.100 0.022 0.000 1.147 159 Y CB -0.361 38.104 38.460 0.009 0.000 0.987 159 Y HN 0.196 nan 8.280 nan 0.000 0.509 160 L N 0.082 121.254 121.223 -0.084 0.000 2.046 160 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 160 L C 2.174 178.942 176.870 -0.170 0.000 1.077 160 L CA 1.910 56.642 54.840 -0.180 0.000 0.747 160 L CB -0.491 41.548 42.059 -0.033 0.000 0.896 160 L HN 0.293 nan 8.230 nan 0.000 0.432 161 E N -0.606 119.535 120.200 -0.099 0.000 2.318 161 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 161 E C 1.850 178.404 176.600 -0.077 0.000 0.998 161 E CA 0.583 56.938 56.400 -0.075 0.000 0.859 161 E CB 0.127 29.801 29.700 -0.043 0.000 0.812 161 E HN 0.522 nan 8.360 nan 0.000 0.492 162 G N 0.728 109.477 108.800 -0.086 0.000 2.571 162 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.225 162 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.225 162 G C 1.460 176.317 174.900 -0.072 0.000 1.731 162 G CA 0.462 45.526 45.100 -0.062 0.000 0.858 162 G HN 0.034 nan 8.290 nan 0.000 0.611 163 T N 0.580 115.104 114.554 -0.050 0.000 2.624 163 T HA -0.280 4.069 4.350 -0.001 0.000 0.268 163 T C 2.306 177.015 174.700 0.014 0.000 1.041 163 T CA 1.694 63.833 62.100 0.064 0.000 1.159 163 T CB -0.774 68.186 68.868 0.154 0.000 0.863 163 T HN 0.360 nan 8.240 nan 0.000 0.434 164 c N 1.058 119.409 118.600 -0.415 0.000 2.413 164 c HA -0.064 4.505 4.570 -0.001 0.000 0.276 164 c C 2.811 176.878 174.090 -0.039 0.000 1.236 164 c CA 0.742 56.891 56.329 -0.300 0.000 1.735 164 c CB -1.274 40.891 42.510 -0.574 0.000 2.031 164 c HN 0.412 nan 8.230 nan 0.000 0.474 165 V N 0.556 120.420 119.914 -0.084 0.000 2.358 165 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 165 V C 2.393 178.458 176.094 -0.049 0.000 1.047 165 V CA 2.413 64.686 62.300 -0.046 0.000 1.035 165 V CB -0.797 30.990 31.823 -0.060 0.000 0.658 165 V HN 0.594 nan 8.190 nan 0.000 0.452 166 E N -1.147 119.011 120.200 -0.070 0.000 2.077 166 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 166 E C 2.025 178.470 176.600 -0.259 0.000 0.989 166 E CA 1.814 58.114 56.400 -0.166 0.000 0.800 166 E CB -0.211 29.368 29.700 -0.202 0.000 0.746 166 E HN 0.714 nan 8.360 nan 0.000 0.452 167 W N 0.443 121.625 121.300 -0.196 0.000 2.418 167 W HA -0.073 4.587 4.660 -0.001 0.000 0.292 167 W C 2.107 178.273 176.519 -0.589 0.000 1.213 167 W CA 0.111 57.207 57.345 -0.414 0.000 1.283 167 W CB -0.326 28.988 29.460 -0.245 0.000 1.119 167 W HN 0.129 nan 8.180 nan 0.000 0.542 168 L N 1.201 122.429 121.223 0.008 0.000 2.012 168 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 168 L C 2.260 179.098 176.870 -0.054 0.000 1.073 168 L CA 1.916 56.802 54.840 0.077 0.000 0.748 168 L CB -0.905 41.222 42.059 0.112 0.000 0.891 168 L HN -0.068 nan 8.230 nan 0.000 0.431 169 R N -0.788 119.650 120.500 -0.103 0.000 2.091 169 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 169 R C 2.481 178.677 176.300 -0.173 0.000 1.136 169 R CA 1.750 57.773 56.100 -0.128 0.000 0.959 169 R CB -0.498 29.727 30.300 -0.126 0.000 0.856 169 R HN 0.408 nan 8.270 nan 0.000 0.437 170 R N 0.063 120.410 120.500 -0.255 0.000 2.096 170 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 170 R C 1.665 177.893 176.300 -0.120 0.000 1.127 170 R CA 1.503 57.453 56.100 -0.250 0.000 0.968 170 R CB -0.166 29.886 30.300 -0.414 0.000 0.861 170 R HN 0.210 nan 8.270 nan 0.000 0.440 171 Y N 0.898 121.175 120.300 -0.037 0.000 2.242 171 Y HA -0.121 4.429 4.550 -0.001 0.000 0.291 171 Y C 2.151 177.743 175.900 -0.514 0.000 1.137 171 Y CA 0.812 58.801 58.100 -0.185 0.000 1.181 171 Y CB -0.553 37.828 38.460 -0.132 0.000 0.989 171 Y HN 0.030 nan 8.280 nan 0.000 0.527 172 L N -0.068 121.020 121.223 -0.225 0.000 2.141 172 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 172 L C 2.523 179.220 176.870 -0.289 0.000 1.094 172 L CA 1.540 56.180 54.840 -0.334 0.000 0.763 172 L CB -0.423 41.454 42.059 -0.304 0.000 0.908 172 L HN 0.157 nan 8.230 nan 0.000 0.437 173 K N 0.159 120.438 120.400 -0.202 0.000 2.031 173 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 173 K C 1.918 178.436 176.600 -0.136 0.000 1.049 173 K CA 1.259 57.457 56.287 -0.148 0.000 0.939 173 K CB 0.084 32.516 32.500 -0.112 0.000 0.717 173 K HN 0.203 nan 8.250 nan 0.000 0.438 174 N N 0.239 118.875 118.700 -0.107 0.000 2.142 174 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 174 N C 1.364 176.805 175.510 -0.115 0.000 1.023 174 N CA 1.482 54.525 53.050 -0.013 0.000 0.852 174 N CB -0.299 38.297 38.487 0.181 0.000 0.998 174 N HN 0.353 nan 8.380 nan 0.000 0.424 175 G N 0.987 109.459 108.800 -0.547 0.000 3.609 175 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.280 175 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.280 175 G C 1.111 175.661 174.900 -0.582 0.000 1.155 175 G CA -0.282 44.246 45.100 -0.954 0.000 0.876 175 G HN 0.325 nan 8.290 nan 0.000 0.535 176 N N 1.682 120.186 118.700 -0.326 0.000 2.137 176 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 176 N C 2.141 177.570 175.510 -0.135 0.000 1.017 176 N CA 1.569 54.493 53.050 -0.209 0.000 0.859 176 N CB -0.581 37.827 38.487 -0.133 0.000 1.002 176 N HN 0.193 nan 8.380 nan 0.000 0.428 177 A N 0.001 122.763 122.820 -0.097 0.000 2.019 177 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 177 A C 2.264 179.813 177.584 -0.058 0.000 1.164 177 A CA 2.017 54.026 52.037 -0.046 0.000 0.644 177 A CB -0.807 18.188 19.000 -0.009 0.000 0.805 177 A HN 0.513 nan 8.150 nan 0.000 0.449 178 T N -0.479 114.018 114.554 -0.095 0.000 2.988 178 T HA 0.145 4.494 4.350 -0.001 0.000 0.240 178 T C 1.776 176.376 174.700 -0.166 0.000 1.014 178 T CA 0.955 62.991 62.100 -0.107 0.000 1.155 178 T CB -0.266 68.634 68.868 0.054 0.000 0.872 178 T HN 0.301 nan 8.240 nan 0.000 0.440 179 L N 0.789 121.917 121.223 -0.158 0.000 2.156 179 L HA 0.163 4.502 4.340 -0.001 0.000 0.208 179 L C 1.682 178.621 176.870 0.115 0.000 1.095 179 L CA 0.975 55.805 54.840 -0.017 0.000 0.770 179 L CB -0.332 41.593 42.059 -0.224 0.000 0.914 179 L HN 0.203 nan 8.230 nan 0.000 0.439 180 L N -0.054 121.180 121.223 0.018 0.000 2.700 180 L HA 0.163 4.503 4.340 -0.001 0.000 0.234 180 L C 1.072 178.021 176.870 0.132 0.000 1.156 180 L CA -0.289 54.602 54.840 0.084 0.000 0.946 180 L CB -0.311 41.744 42.059 -0.007 0.000 1.216 180 L HN 0.279 nan 8.230 nan 0.000 0.493 181 R N -0.448 120.137 120.500 0.141 0.000 2.583 181 R HA 0.458 4.798 4.340 -0.001 0.000 0.268 181 R C -0.743 175.735 176.300 0.296 0.000 1.101 181 R CA -0.283 55.904 56.100 0.145 0.000 1.180 181 R CB 0.673 31.000 30.300 0.045 0.000 1.128 181 R HN -0.202 nan 8.270 nan 0.000 0.568 182 T N 1.279 115.983 114.554 0.252 0.000 2.949 182 T HA 0.217 4.566 4.350 -0.001 0.000 0.300 182 T C -1.621 173.247 174.700 0.281 0.000 0.988 182 T CA -0.760 61.532 62.100 0.320 0.000 0.993 182 T CB 1.218 70.229 68.868 0.239 0.000 0.984 182 T HN 0.507 nan 8.240 nan 0.000 0.442 183 D N 2.582 123.192 120.400 0.351 0.000 2.303 183 D HA 0.339 4.978 4.640 -0.001 0.000 0.236 183 D C 0.349 176.770 176.300 0.201 0.000 1.068 183 D CA -0.317 53.827 54.000 0.241 0.000 0.830 183 D CB 1.469 42.411 40.800 0.236 0.000 1.109 183 D HN 0.543 nan 8.370 nan 0.000 0.496 184 S N 2.073 117.848 115.700 0.124 0.000 2.564 184 S HA 0.445 4.914 4.470 -0.001 0.000 0.278 184 S C -2.490 172.111 174.600 0.001 0.000 1.333 184 S CA -1.115 57.107 58.200 0.037 0.000 1.048 184 S CB 0.934 64.168 63.200 0.056 0.000 0.900 184 S HN 0.088 nan 8.310 nan 0.000 0.505 185 P HA 0.314 nan 4.420 nan 0.000 0.271 185 P C -0.801 176.519 177.300 0.034 0.000 1.218 185 P CA -0.452 62.663 63.100 0.026 0.000 0.780 185 P CB 0.400 31.997 31.700 -0.171 0.000 0.901 186 K N 1.492 121.951 120.400 0.097 0.000 2.323 186 K HA 0.748 5.068 4.320 -0.001 0.000 0.259 186 K C -0.757 175.829 176.600 -0.024 0.000 0.947 186 K CA -0.682 55.606 56.287 0.001 0.000 0.819 186 K CB 2.094 34.621 32.500 0.046 0.000 1.109 186 K HN 0.452 nan 8.250 nan 0.000 0.429 187 A N 2.807 125.495 122.820 -0.219 0.000 2.384 187 A HA 0.786 5.106 4.320 -0.001 0.000 0.312 187 A C -1.313 176.011 177.584 -0.433 0.000 1.113 187 A CA -0.645 51.312 52.037 -0.133 0.000 0.779 187 A CB 0.705 19.682 19.000 -0.039 0.000 1.307 187 A HN 0.830 nan 8.150 nan 0.000 0.436 188 H N -1.679 117.502 119.070 0.186 0.000 3.017 188 H HA 0.663 5.219 4.556 -0.001 0.000 0.346 188 H C -1.237 174.274 175.328 0.304 0.000 1.286 188 H CA -0.881 55.282 56.048 0.192 0.000 1.120 188 H CB 1.311 31.166 29.762 0.155 0.000 1.860 188 H HN 0.426 nan 8.280 nan 0.000 0.542 189 V N 1.297 121.485 119.914 0.458 0.000 2.604 189 V HA 0.608 4.727 4.120 -0.001 0.000 0.305 189 V C -0.079 176.338 176.094 0.538 0.000 1.043 189 V CA -0.722 61.887 62.300 0.516 0.000 0.888 189 V CB 1.847 33.994 31.823 0.540 0.000 0.995 189 V HN 1.062 nan 8.190 nan 0.000 0.429 190 T N 0.078 114.900 114.554 0.446 0.000 2.940 190 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 190 T C -0.779 173.862 174.700 -0.098 0.000 1.033 190 T CA -0.625 61.614 62.100 0.232 0.000 1.033 190 T CB 1.936 70.945 68.868 0.235 0.000 1.079 190 T HN 0.745 nan 8.240 nan 0.000 0.496 191 H N 0.856 119.509 119.070 -0.695 0.000 2.589 191 H HA 0.397 4.953 4.556 -0.001 0.000 0.351 191 H C -1.306 173.418 175.328 -1.007 0.000 1.074 191 H CA -0.538 54.903 56.048 -1.012 0.000 1.203 191 H CB 1.315 29.873 29.762 -2.006 0.000 1.558 191 H HN 0.759 nan 8.280 nan 0.000 0.522 192 H N 2.559 121.373 119.070 -0.426 0.000 2.877 192 H HA 0.139 4.695 4.556 -0.001 0.000 0.347 192 H C -0.033 175.129 175.328 -0.277 0.000 1.042 192 H CA -0.571 55.343 56.048 -0.223 0.000 1.276 192 H CB 1.929 31.581 29.762 -0.183 0.000 1.681 192 H HN 0.674 nan 8.280 nan 0.000 0.521 193 S N 3.640 119.328 115.700 -0.020 0.000 2.584 193 S HA 0.549 5.019 4.470 -0.001 0.000 0.270 193 S C 0.369 174.934 174.600 -0.058 0.000 1.346 193 S CA -0.524 57.646 58.200 -0.049 0.000 1.018 193 S CB 1.510 64.716 63.200 0.010 0.000 0.899 193 S HN 0.622 nan 8.310 nan 0.000 0.542 194 R N 0.483 120.940 120.500 -0.072 0.000 2.817 194 R HA 0.605 4.944 4.340 -0.001 0.000 0.268 194 R C -2.973 173.298 176.300 -0.049 0.000 1.027 194 R CA -1.954 54.106 56.100 -0.066 0.000 0.928 194 R CB 0.766 31.011 30.300 -0.092 0.000 1.228 194 R HN 0.433 nan 8.270 nan 0.000 0.469 195 P HA 0.184 nan 4.420 nan 0.000 0.276 195 P C -1.036 176.244 177.300 -0.034 0.000 1.261 195 P CA -0.265 62.817 63.100 -0.031 0.000 0.800 195 P CB 0.477 32.162 31.700 -0.026 0.000 1.066 196 E N -0.543 119.642 120.200 -0.025 0.000 2.759 196 E HA -0.220 4.129 4.350 -0.001 0.000 0.280 196 E C -0.775 175.809 176.600 -0.026 0.000 1.009 196 E CA 0.431 56.818 56.400 -0.023 0.000 0.849 196 E CB -2.096 27.588 29.700 -0.026 0.000 1.415 196 E HN 0.582 nan 8.360 nan 0.000 0.412 197 D N -0.469 119.917 120.400 -0.024 0.000 2.751 197 D HA -0.203 4.436 4.640 -0.001 0.000 0.233 197 D C -0.346 175.929 176.300 -0.043 0.000 1.149 197 D CA 1.793 55.779 54.000 -0.023 0.000 0.682 197 D CB -0.368 40.428 40.800 -0.007 0.000 1.068 197 D HN 0.355 nan 8.370 nan 0.000 0.429 198 K N -0.591 119.767 120.400 -0.070 0.000 2.340 198 K HA 0.780 5.100 4.320 -0.001 0.000 0.244 198 K C -0.567 175.933 176.600 -0.167 0.000 0.973 198 K CA -0.989 55.231 56.287 -0.113 0.000 0.828 198 K CB 2.778 35.214 32.500 -0.107 0.000 1.226 198 K HN -0.122 nan 8.250 nan 0.000 0.437 199 V N 0.951 120.710 119.914 -0.259 0.000 2.823 199 V HA 0.341 4.461 4.120 -0.001 0.000 0.312 199 V C -0.628 175.207 176.094 -0.433 0.000 1.072 199 V CA -0.820 61.238 62.300 -0.404 0.000 0.937 199 V CB 2.308 33.770 31.823 -0.602 0.000 1.013 199 V HN 0.770 nan 8.190 nan 0.000 0.430 200 T N 5.425 119.729 114.554 -0.416 0.000 2.749 200 T HA 0.609 4.958 4.350 -0.001 0.000 0.287 200 T C -0.432 174.025 174.700 -0.405 0.000 0.970 200 T CA -0.164 61.735 62.100 -0.335 0.000 0.980 200 T CB 0.387 69.146 68.868 -0.181 0.000 0.924 200 T HN 0.334 nan 8.240 nan 0.000 0.456 201 L N 3.873 124.830 121.223 -0.444 0.000 2.296 201 L HA 0.601 4.941 4.340 -0.001 0.000 0.286 201 L C 0.338 177.167 176.870 -0.067 0.000 1.023 201 L CA -0.811 53.818 54.840 -0.352 0.000 0.812 201 L CB 1.534 43.215 42.059 -0.630 0.000 1.223 201 L HN 0.399 nan 8.230 nan 0.000 0.421 202 R N 2.728 123.328 120.500 0.166 0.000 2.393 202 R HA 0.406 4.746 4.340 -0.001 0.000 0.315 202 R C -1.250 175.278 176.300 0.380 0.000 0.952 202 R CA -0.427 55.799 56.100 0.211 0.000 0.842 202 R CB 1.594 31.833 30.300 -0.102 0.000 1.163 202 R HN 0.702 nan 8.270 nan 0.000 0.450 203 c N 6.611 125.475 118.600 0.439 0.000 2.285 203 c HA 0.512 5.082 4.570 -0.001 0.000 0.335 203 c C -0.866 173.324 174.090 0.166 0.000 1.267 203 c CA -0.606 55.870 56.329 0.244 0.000 1.762 203 c CB -0.639 41.781 42.510 -0.149 0.000 2.365 203 c HN 0.877 nan 8.230 nan 0.000 0.527 204 W N 4.269 125.734 121.300 0.274 0.000 2.496 204 W HA 0.608 5.267 4.660 -0.001 0.000 0.327 204 W C -0.010 176.684 176.519 0.292 0.000 1.086 204 W CA -0.403 57.135 57.345 0.322 0.000 1.222 204 W CB 1.398 31.035 29.460 0.295 0.000 1.304 204 W HN 0.888 nan 8.180 nan 0.000 0.547 205 A N 4.693 127.846 122.820 0.555 0.000 2.311 205 A HA 0.857 5.176 4.320 -0.001 0.000 0.306 205 A C -1.257 176.720 177.584 0.655 0.000 1.189 205 A CA -0.579 51.728 52.037 0.450 0.000 0.791 205 A CB 0.484 19.621 19.000 0.228 0.000 1.172 205 A HN 0.674 nan 8.150 nan 0.000 0.481 206 L N 1.177 122.724 121.223 0.540 0.000 2.301 206 L HA 0.770 5.110 4.340 -0.001 0.000 0.264 206 L C 1.278 178.334 176.870 0.309 0.000 1.016 206 L CA -0.547 54.535 54.840 0.402 0.000 0.821 206 L CB 1.679 43.928 42.059 0.315 0.000 1.346 206 L HN 1.141 nan 8.230 nan 0.000 0.429 207 G N 1.199 110.068 108.800 0.115 0.000 2.296 207 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.282 207 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.282 207 G C -0.228 174.745 174.900 0.121 0.000 1.014 207 G CA 0.855 45.995 45.100 0.066 0.000 0.812 207 G HN 0.565 nan 8.290 nan 0.000 0.508 208 F N -1.782 118.238 119.950 0.118 0.000 2.403 208 F HA 0.865 5.392 4.527 -0.001 0.000 0.326 208 F C -0.206 175.806 175.800 0.353 0.000 1.081 208 F CA -2.704 55.344 58.000 0.080 0.000 1.041 208 F CB 1.209 40.077 39.000 -0.221 0.000 1.234 208 F HN 0.135 nan 8.300 nan 0.000 0.503 209 Y N 2.360 122.964 120.300 0.507 0.000 2.424 209 Y HA 0.401 4.951 4.550 -0.001 0.000 0.323 209 Y C -2.847 173.382 175.900 0.550 0.000 1.174 209 Y CA -2.183 56.239 58.100 0.538 0.000 1.060 209 Y CB 2.187 40.847 38.460 0.335 0.000 1.314 209 Y HN 0.545 nan 8.280 nan 0.000 0.439 210 P HA 0.151 nan 4.420 nan 0.000 0.282 210 P C -0.073 177.207 177.300 -0.034 0.000 1.286 210 P CA 0.563 63.315 63.100 -0.581 0.000 0.777 210 P CB 0.876 32.331 31.700 -0.409 0.000 1.184 211 A N -0.686 121.894 122.820 -0.400 0.000 2.015 211 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 211 A C 0.991 178.565 177.584 -0.017 0.000 1.163 211 A CA 1.069 52.843 52.037 -0.438 0.000 0.646 211 A CB -1.420 16.833 19.000 -1.244 0.000 0.806 211 A HN 0.618 nan 8.150 nan 0.000 0.448 212 D N -0.525 119.811 120.400 -0.107 0.000 2.450 212 D HA 0.359 4.998 4.640 -0.001 0.000 0.247 212 D C -0.367 175.894 176.300 -0.065 0.000 1.162 212 D CA 0.659 54.599 54.000 -0.100 0.000 0.879 212 D CB 0.158 40.867 40.800 -0.152 0.000 1.163 212 D HN 0.311 nan 8.370 nan 0.000 0.472 213 I N 1.773 122.308 120.570 -0.058 0.000 2.947 213 I HA 0.331 4.501 4.170 -0.001 0.000 0.301 213 I C -1.442 174.646 176.117 -0.049 0.000 1.453 213 I CA -0.406 60.844 61.300 -0.084 0.000 0.984 213 I CB 2.228 40.031 38.000 -0.328 0.000 1.333 213 I HN 0.299 nan 8.210 nan 0.000 0.475 214 T N 5.922 120.481 114.554 0.009 0.000 2.928 214 T HA 0.572 4.921 4.350 -0.001 0.000 0.296 214 T C -1.048 173.730 174.700 0.130 0.000 1.000 214 T CA -0.403 61.730 62.100 0.055 0.000 0.989 214 T CB 1.423 70.307 68.868 0.027 0.000 1.005 214 T HN 0.289 nan 8.240 nan 0.000 0.442 215 L N 3.809 125.073 121.223 0.068 0.000 2.349 215 L HA 0.707 5.046 4.340 -0.001 0.000 0.278 215 L C 0.323 177.230 176.870 0.062 0.000 0.996 215 L CA -0.716 54.145 54.840 0.035 0.000 0.825 215 L CB 1.923 43.972 42.059 -0.016 0.000 1.243 215 L HN 0.792 nan 8.230 nan 0.000 0.412 216 T N -1.931 112.673 114.554 0.083 0.000 2.906 216 T HA 0.592 4.942 4.350 -0.001 0.000 0.295 216 T C -1.292 173.457 174.700 0.082 0.000 1.075 216 T CA -0.714 61.471 62.100 0.143 0.000 1.005 216 T CB 1.682 70.683 68.868 0.221 0.000 1.136 216 T HN 0.395 nan 8.240 nan 0.000 0.498 217 W N 0.751 122.182 121.300 0.219 0.000 2.632 217 W HA 0.595 5.255 4.660 -0.001 0.000 0.328 217 W C -0.009 176.666 176.519 0.260 0.000 1.044 217 W CA -0.578 56.914 57.345 0.246 0.000 1.225 217 W CB 2.127 31.712 29.460 0.207 0.000 1.396 217 W HN 0.675 nan 8.180 nan 0.000 0.499 218 Q N 2.509 122.667 119.800 0.596 0.000 2.387 218 Q HA 0.718 5.057 4.340 -0.001 0.000 0.273 218 Q C -1.691 174.473 176.000 0.273 0.000 1.089 218 Q CA -1.444 54.585 55.803 0.375 0.000 0.824 218 Q CB 3.046 31.967 28.738 0.305 0.000 1.367 218 Q HN 0.372 nan 8.270 nan 0.000 0.443 219 L N 2.205 123.488 121.223 0.099 0.000 2.476 219 L HA 0.423 4.762 4.340 -0.001 0.000 0.269 219 L C -1.331 175.510 176.870 -0.048 0.000 0.965 219 L CA -0.106 54.669 54.840 -0.109 0.000 0.845 219 L CB 1.599 43.507 42.059 -0.253 0.000 1.259 219 L HN 0.650 nan 8.230 nan 0.000 0.403 220 N N 4.207 122.879 118.700 -0.048 0.000 2.696 220 N HA -0.198 4.541 4.740 -0.001 0.000 0.256 220 N C 1.009 176.520 175.510 0.001 0.000 1.031 220 N CA 1.267 54.299 53.050 -0.029 0.000 0.730 220 N CB -1.067 37.384 38.487 -0.059 0.000 0.894 220 N HN 1.332 nan 8.380 nan 0.000 0.544 221 G N -0.478 108.339 108.800 0.028 0.000 2.200 221 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.268 221 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.268 221 G C 0.048 174.953 174.900 0.008 0.000 0.986 221 G CA 1.421 46.532 45.100 0.019 0.000 0.677 221 G HN 0.879 nan 8.290 nan 0.000 0.532 222 E N -0.212 120.001 120.200 0.023 0.000 2.244 222 E HA 0.667 5.017 4.350 -0.001 0.000 0.266 222 E C -0.529 176.108 176.600 0.063 0.000 0.914 222 E CA -1.134 55.282 56.400 0.026 0.000 0.794 222 E CB 1.665 31.377 29.700 0.021 0.000 1.210 222 E HN 0.351 nan 8.360 nan 0.000 0.414 223 E N 1.526 121.761 120.200 0.059 0.000 2.301 223 E HA 0.165 4.514 4.350 -0.001 0.000 0.275 223 E C -0.054 176.617 176.600 0.119 0.000 1.030 223 E CA -0.308 56.153 56.400 0.102 0.000 0.852 223 E CB 1.169 30.909 29.700 0.066 0.000 1.060 223 E HN 0.451 nan 8.360 nan 0.000 0.401 224 L N 3.889 125.220 121.223 0.181 0.000 2.912 224 L HA 0.129 4.469 4.340 -0.001 0.000 0.240 224 L C 1.525 178.484 176.870 0.148 0.000 1.262 224 L CA -0.261 54.680 54.840 0.168 0.000 1.058 224 L CB -0.174 42.023 42.059 0.228 0.000 1.383 224 L HN 0.607 nan 8.230 nan 0.000 0.512 225 I N 0.415 121.058 120.570 0.121 0.000 2.479 225 I HA -0.339 3.831 4.170 -0.001 0.000 0.258 225 I C 2.339 178.498 176.117 0.070 0.000 1.165 225 I CA 1.698 63.054 61.300 0.093 0.000 1.422 225 I CB -0.148 37.884 38.000 0.054 0.000 1.087 225 I HN 0.527 nan 8.210 nan 0.000 0.441 226 Q N 0.373 120.211 119.800 0.063 0.000 1.922 226 Q HA -0.218 4.122 4.340 -0.001 0.000 0.201 226 Q C 1.335 177.361 176.000 0.044 0.000 0.979 226 Q CA 2.162 57.992 55.803 0.044 0.000 0.841 226 Q CB -0.214 28.546 28.738 0.038 0.000 0.903 226 Q HN 0.502 nan 8.270 nan 0.000 0.431 227 D N 0.274 120.702 120.400 0.047 0.000 2.392 227 D HA 0.007 4.647 4.640 -0.001 0.000 0.228 227 D C 0.088 176.408 176.300 0.034 0.000 1.003 227 D CA 0.453 54.471 54.000 0.031 0.000 0.917 227 D CB 0.002 40.813 40.800 0.019 0.000 0.890 227 D HN 0.241 nan 8.370 nan 0.000 0.532 228 M N 0.536 120.178 119.600 0.071 0.000 2.241 228 M HA 0.138 4.618 4.480 -0.001 0.000 0.335 228 M C 0.388 176.738 176.300 0.082 0.000 1.122 228 M CA 0.181 55.544 55.300 0.104 0.000 1.164 228 M CB 1.056 33.766 32.600 0.184 0.000 1.459 228 M HN -0.096 nan 8.290 nan 0.000 0.461 229 E N 2.648 122.918 120.200 0.117 0.000 2.238 229 E HA 0.675 5.024 4.350 -0.001 0.000 0.267 229 E C -1.892 174.735 176.600 0.046 0.000 0.887 229 E CA -0.847 55.608 56.400 0.093 0.000 0.769 229 E CB 1.459 31.258 29.700 0.165 0.000 1.187 229 E HN 0.483 nan 8.360 nan 0.000 0.416 230 L N 1.194 122.301 121.223 -0.193 0.000 2.720 230 L HA 0.703 5.042 4.340 -0.001 0.000 0.261 230 L C -1.174 175.284 176.870 -0.687 0.000 1.046 230 L CA -1.144 53.395 54.840 -0.503 0.000 0.886 230 L CB 0.776 42.697 42.059 -0.230 0.000 1.493 230 L HN 0.324 nan 8.230 nan 0.000 0.407 231 V N -2.737 116.624 119.914 -0.921 0.000 2.881 231 V HA 0.684 4.803 4.120 -0.001 0.000 0.316 231 V C 0.010 175.895 176.094 -0.348 0.000 1.070 231 V CA -0.652 61.265 62.300 -0.638 0.000 0.976 231 V CB 1.448 32.808 31.823 -0.773 0.000 1.038 231 V HN 0.881 nan 8.190 nan 0.000 0.446 232 E N 1.193 121.271 120.200 -0.203 0.000 2.398 232 E HA 0.213 4.562 4.350 -0.001 0.000 0.263 232 E C -0.006 176.557 176.600 -0.061 0.000 1.046 232 E CA -0.123 56.211 56.400 -0.109 0.000 0.908 232 E CB 0.610 30.265 29.700 -0.073 0.000 0.963 232 E HN 0.823 nan 8.360 nan 0.000 0.431 233 T N 3.395 117.947 114.554 -0.003 0.000 2.946 233 T HA 0.067 4.417 4.350 -0.001 0.000 0.311 233 T C 0.230 175.000 174.700 0.117 0.000 1.063 233 T CA 0.319 62.479 62.100 0.100 0.000 1.139 233 T CB 0.136 69.074 68.868 0.117 0.000 0.994 233 T HN 0.440 nan 8.240 nan 0.000 0.547 234 R N 2.504 123.128 120.500 0.207 0.000 2.740 234 R HA 0.551 4.891 4.340 -0.001 0.000 0.273 234 R C -3.306 173.169 176.300 0.293 0.000 0.998 234 R CA -2.440 53.792 56.100 0.221 0.000 0.900 234 R CB 1.304 31.682 30.300 0.130 0.000 1.223 234 R HN 0.285 nan 8.270 nan 0.000 0.466 235 P HA 0.062 nan 4.420 nan 0.000 0.271 235 P C -0.305 176.944 177.300 -0.086 0.000 1.216 235 P CA -0.167 62.890 63.100 -0.072 0.000 0.776 235 P CB 1.429 33.123 31.700 -0.009 0.000 0.881 236 A N 2.038 124.742 122.820 -0.193 0.000 2.465 236 A HA 0.506 4.825 4.320 -0.001 0.000 0.255 236 A C 1.448 178.976 177.584 -0.093 0.000 1.274 236 A CA 0.428 52.404 52.037 -0.101 0.000 0.920 236 A CB -0.856 18.084 19.000 -0.100 0.000 1.033 236 A HN 0.688 nan 8.150 nan 0.000 0.516 237 G N 0.654 109.389 108.800 -0.109 0.000 2.217 237 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.246 237 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.246 237 G C 0.244 175.092 174.900 -0.088 0.000 0.990 237 G CA 0.676 45.728 45.100 -0.081 0.000 0.627 237 G HN 0.905 nan 8.290 nan 0.000 0.522 238 D N -0.962 119.370 120.400 -0.113 0.000 2.582 238 D HA 0.447 5.086 4.640 -0.001 0.000 0.246 238 D C 1.476 177.706 176.300 -0.116 0.000 1.334 238 D CA 0.554 54.497 54.000 -0.095 0.000 0.805 238 D CB -0.282 40.473 40.800 -0.075 0.000 1.087 238 D HN 1.571 nan 8.370 nan 0.000 0.499 239 G N 0.280 108.980 108.800 -0.167 0.000 2.175 239 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.244 239 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.244 239 G C 0.439 175.190 174.900 -0.249 0.000 0.982 239 G CA 0.489 45.488 45.100 -0.169 0.000 0.641 239 G HN 0.857 nan 8.290 nan 0.000 0.527 240 T N -1.810 112.535 114.554 -0.347 0.000 2.938 240 T HA 0.836 5.186 4.350 -0.001 0.000 0.285 240 T C -0.153 174.084 174.700 -0.773 0.000 1.028 240 T CA -0.892 61.010 62.100 -0.330 0.000 1.005 240 T CB 2.296 71.087 68.868 -0.128 0.000 1.157 240 T HN 0.386 nan 8.240 nan 0.000 0.550 241 F N -0.239 119.478 119.950 -0.388 0.000 2.618 241 F HA 0.728 5.254 4.527 -0.001 0.000 0.332 241 F C 0.309 175.554 175.800 -0.925 0.000 1.061 241 F CA -0.974 56.669 58.000 -0.595 0.000 0.974 241 F CB 2.254 40.913 39.000 -0.568 0.000 1.310 241 F HN 0.721 nan 8.300 nan 0.000 0.491 242 Q N 1.567 121.234 119.800 -0.222 0.000 2.462 242 Q HA 0.533 4.873 4.340 -0.001 0.000 0.285 242 Q C -1.886 174.350 176.000 0.394 0.000 1.035 242 Q CA -0.907 54.977 55.803 0.135 0.000 0.799 242 Q CB 3.279 32.152 28.738 0.226 0.000 1.452 242 Q HN 0.746 nan 8.270 nan 0.000 0.404 243 K N 1.832 122.545 120.400 0.523 0.000 2.587 243 K HA 0.462 4.782 4.320 -0.001 0.000 0.276 243 K C -2.040 174.701 176.600 0.235 0.000 0.956 243 K CA -0.576 55.885 56.287 0.291 0.000 0.857 243 K CB 1.473 34.147 32.500 0.291 0.000 1.431 243 K HN 0.711 nan 8.250 nan 0.000 0.420 244 W N 0.870 122.099 121.300 -0.119 0.000 3.083 244 W HA 0.830 5.490 4.660 -0.001 0.000 0.333 244 W C -1.979 174.437 176.519 -0.172 0.000 1.217 244 W CA -1.061 56.080 57.345 -0.340 0.000 1.170 244 W CB 1.439 30.259 29.460 -1.068 0.000 1.437 244 W HN 0.699 nan 8.180 nan 0.000 0.557 245 A N 2.175 125.227 122.820 0.386 0.000 2.427 245 A HA 0.692 5.012 4.320 -0.001 0.000 0.298 245 A C -0.799 177.190 177.584 0.674 0.000 1.036 245 A CA -0.392 51.885 52.037 0.400 0.000 0.701 245 A CB 1.566 20.709 19.000 0.237 0.000 1.250 245 A HN 0.929 nan 8.150 nan 0.000 0.412 246 S N 0.469 116.520 115.700 0.586 0.000 2.638 246 S HA 0.893 5.362 4.470 -0.001 0.000 0.302 246 S C -0.897 173.720 174.600 0.028 0.000 1.096 246 S CA -0.645 57.750 58.200 0.325 0.000 0.953 246 S CB 1.684 64.988 63.200 0.174 0.000 1.107 246 S HN 2.058 nan 8.310 nan 0.000 0.503 247 V N 0.847 120.545 119.914 -0.360 0.000 3.012 247 V HA 0.640 4.760 4.120 -0.001 0.000 0.307 247 V C -1.561 174.259 176.094 -0.458 0.000 1.166 247 V CA -0.652 61.391 62.300 -0.428 0.000 0.974 247 V CB 2.199 33.611 31.823 -0.685 0.000 1.040 247 V HN 0.958 nan 8.190 nan 0.000 0.428 248 V N 6.592 126.309 119.914 -0.328 0.000 2.350 248 V HA 0.593 4.712 4.120 -0.001 0.000 0.276 248 V C 0.064 175.936 176.094 -0.369 0.000 1.028 248 V CA -0.004 62.108 62.300 -0.313 0.000 0.860 248 V CB 1.405 33.114 31.823 -0.189 0.000 0.990 248 V HN 0.904 nan 8.190 nan 0.000 0.453 249 V N 4.036 123.663 119.914 -0.477 0.000 3.103 249 V HA 0.785 4.904 4.120 -0.001 0.000 0.318 249 V C -2.853 173.078 176.094 -0.271 0.000 1.114 249 V CA -3.044 58.945 62.300 -0.519 0.000 1.020 249 V CB 2.074 33.265 31.823 -1.052 0.000 1.085 249 V HN 0.611 nan 8.190 nan 0.000 0.446 250 P HA 0.303 nan 4.420 nan 0.000 0.275 250 P C -0.574 176.710 177.300 -0.028 0.000 1.227 250 P CA -0.293 62.785 63.100 -0.037 0.000 0.781 250 P CB 0.560 32.288 31.700 0.047 0.000 0.906 251 L N 3.024 124.232 121.223 -0.025 0.000 2.490 251 L HA 0.309 4.648 4.340 -0.001 0.000 0.274 251 L C 1.388 178.293 176.870 0.057 0.000 1.201 251 L CA 1.821 56.663 54.840 0.002 0.000 0.869 251 L CB -1.007 41.055 42.059 0.004 0.000 1.123 251 L HN 0.774 nan 8.230 nan 0.000 0.484 252 G N 3.258 112.110 108.800 0.086 0.000 2.199 252 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.254 252 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.254 252 G C 0.990 175.976 174.900 0.143 0.000 0.982 252 G CA 0.513 45.677 45.100 0.108 0.000 0.632 252 G HN 0.643 nan 8.290 nan 0.000 0.529 253 K N 0.037 120.546 120.400 0.182 0.000 2.358 253 K HA 0.252 4.572 4.320 -0.001 0.000 0.200 253 K C 1.725 178.526 176.600 0.336 0.000 1.030 253 K CA 0.390 56.877 56.287 0.333 0.000 1.097 253 K CB 0.263 33.040 32.500 0.460 0.000 0.862 253 K HN 0.338 nan 8.250 nan 0.000 0.534 254 E N 1.680 122.001 120.200 0.203 0.000 2.169 254 E HA -0.298 4.052 4.350 -0.001 0.000 0.202 254 E C 1.815 178.596 176.600 0.302 0.000 1.016 254 E CA 1.854 58.392 56.400 0.230 0.000 0.817 254 E CB -0.225 29.637 29.700 0.271 0.000 0.736 254 E HN 0.427 nan 8.360 nan 0.000 0.462 255 Q N -0.459 119.399 119.800 0.098 0.000 2.234 255 Q HA -0.201 4.138 4.340 -0.001 0.000 0.206 255 Q C 1.152 177.098 176.000 -0.090 0.000 0.980 255 Q CA 1.426 57.188 55.803 -0.068 0.000 0.869 255 Q CB -0.407 28.145 28.738 -0.309 0.000 0.912 255 Q HN 0.412 nan 8.270 nan 0.000 0.436 256 Y N -0.548 119.875 120.300 0.205 0.000 2.546 256 Y HA 0.124 4.673 4.550 -0.001 0.000 0.287 256 Y C -0.048 175.806 175.900 -0.076 0.000 1.158 256 Y CA -0.284 57.831 58.100 0.024 0.000 1.307 256 Y CB 0.061 38.457 38.460 -0.106 0.000 1.036 256 Y HN 0.057 nan 8.280 nan 0.000 0.532 257 Y N 0.178 120.648 120.300 0.283 0.000 2.330 257 Y HA 0.469 5.018 4.550 -0.001 0.000 0.336 257 Y C 0.519 176.703 175.900 0.474 0.000 1.036 257 Y CA -1.505 56.801 58.100 0.344 0.000 1.125 257 Y CB 1.181 39.753 38.460 0.187 0.000 1.194 257 Y HN -0.185 nan 8.280 nan 0.000 0.469 258 T N -0.758 114.151 114.554 0.592 0.000 2.876 258 T HA 0.455 4.805 4.350 -0.001 0.000 0.289 258 T C -0.837 173.838 174.700 -0.041 0.000 1.014 258 T CA -0.872 61.383 62.100 0.259 0.000 0.986 258 T CB 1.186 70.076 68.868 0.036 0.000 1.021 258 T HN 0.781 nan 8.240 nan 0.000 0.458 259 c N 4.123 122.368 118.600 -0.592 0.000 2.350 259 c HA 0.576 5.145 4.570 -0.001 0.000 0.348 259 c C -0.348 173.293 174.090 -0.749 0.000 1.260 259 c CA -0.331 55.410 56.329 -0.980 0.000 1.966 259 c CB -0.855 40.947 42.510 -1.181 0.000 2.380 259 c HN 0.980 nan 8.230 nan 0.000 0.535 260 H N 4.196 123.075 119.070 -0.318 0.000 2.505 260 H HA 0.493 5.049 4.556 -0.001 0.000 0.338 260 H C -0.855 174.263 175.328 -0.350 0.000 1.057 260 H CA -0.304 55.559 56.048 -0.309 0.000 1.202 260 H CB 1.851 31.502 29.762 -0.185 0.000 1.466 260 H HN 0.511 nan 8.280 nan 0.000 0.499 261 V N 4.955 124.644 119.914 -0.375 0.000 2.378 261 V HA 0.209 4.328 4.120 -0.001 0.000 0.288 261 V C -0.889 174.980 176.094 -0.375 0.000 1.016 261 V CA -0.787 61.352 62.300 -0.269 0.000 0.840 261 V CB 0.603 32.307 31.823 -0.199 0.000 0.994 261 V HN 0.571 nan 8.190 nan 0.000 0.431 262 Y N 3.830 124.109 120.300 -0.036 0.000 2.335 262 Y HA 0.724 5.273 4.550 -0.001 0.000 0.338 262 Y C 0.170 176.069 175.900 -0.001 0.000 0.977 262 Y CA -0.436 57.654 58.100 -0.017 0.000 1.114 262 Y CB 1.318 39.759 38.460 -0.032 0.000 1.182 262 Y HN 0.684 nan 8.280 nan 0.000 0.463 263 H N 1.944 121.026 119.070 0.021 0.000 3.064 263 H HA 0.083 4.639 4.556 -0.001 0.000 0.352 263 H C 0.234 175.566 175.328 0.006 0.000 1.260 263 H CA -0.476 55.551 56.048 -0.035 0.000 1.160 263 H CB 2.174 31.867 29.762 -0.115 0.000 1.879 263 H HN 0.844 nan 8.280 nan 0.000 0.544 264 Q N 2.137 121.650 119.800 -0.478 0.000 2.197 264 Q HA -0.079 4.261 4.340 -0.001 0.000 0.207 264 Q C 0.994 177.037 176.000 0.071 0.000 0.984 264 Q CA 2.058 57.739 55.803 -0.203 0.000 0.869 264 Q CB -0.236 28.318 28.738 -0.307 0.000 0.906 264 Q HN 0.733 nan 8.270 nan 0.000 0.426 265 G N 0.142 109.179 108.800 0.394 0.000 3.314 265 G HA2 0.271 4.230 3.960 -0.001 0.000 0.238 265 G HA3 0.271 4.230 3.960 -0.001 0.000 0.238 265 G C -0.160 174.851 174.900 0.184 0.000 1.184 265 G CA -0.323 44.962 45.100 0.307 0.000 0.806 265 G HN 0.198 nan 8.290 nan 0.000 0.536 266 L N 1.336 122.648 121.223 0.149 0.000 2.454 266 L HA 0.289 4.628 4.340 -0.001 0.000 0.258 266 L C -1.353 175.548 176.870 0.053 0.000 1.025 266 L CA -1.755 53.129 54.840 0.074 0.000 0.901 266 L CB 2.316 44.402 42.059 0.046 0.000 1.210 266 L HN -0.090 nan 8.230 nan 0.000 0.457 267 P HA -0.167 nan 4.420 nan 0.000 0.216 267 P C -0.015 177.303 177.300 0.030 0.000 1.153 267 P CA 1.339 64.460 63.100 0.035 0.000 0.858 267 P CB 0.527 32.244 31.700 0.029 0.000 0.789 268 E N 0.158 120.368 120.200 0.017 0.000 2.187 268 E HA 0.385 4.734 4.350 -0.001 0.000 0.268 268 E C -2.517 174.065 176.600 -0.030 0.000 0.896 268 E CA -2.709 53.694 56.400 0.005 0.000 0.766 268 E CB 1.289 30.989 29.700 0.000 0.000 1.142 268 E HN 0.101 nan 8.360 nan 0.000 0.408 269 P HA 0.002 nan 4.420 nan 0.000 0.269 269 P C -0.535 176.646 177.300 -0.198 0.000 1.209 269 P CA 0.066 63.031 63.100 -0.226 0.000 0.776 269 P CB 0.528 31.914 31.700 -0.523 0.000 0.876 270 L N 1.947 123.037 121.223 -0.222 0.000 2.417 270 L HA 0.285 4.625 4.340 -0.001 0.000 0.268 270 L C 0.599 177.325 176.870 -0.240 0.000 1.158 270 L CA 0.448 55.176 54.840 -0.185 0.000 0.819 270 L CB 0.329 42.287 42.059 -0.169 0.000 1.112 270 L HN 0.325 nan 8.230 nan 0.000 0.458 271 T N 3.885 118.312 114.554 -0.213 0.000 2.840 271 T HA 0.670 5.020 4.350 -0.001 0.000 0.287 271 T C -0.621 173.937 174.700 -0.235 0.000 0.991 271 T CA -0.447 61.465 62.100 -0.313 0.000 0.964 271 T CB 1.241 69.993 68.868 -0.194 0.000 0.954 271 T HN 0.140 nan 8.240 nan 0.000 0.438 272 L N 2.482 123.541 121.223 -0.273 0.000 2.327 272 L HA 0.777 5.116 4.340 -0.001 0.000 0.258 272 L C 0.126 176.966 176.870 -0.050 0.000 1.024 272 L CA -0.971 53.787 54.840 -0.137 0.000 0.825 272 L CB 1.696 43.690 42.059 -0.108 0.000 1.386 272 L HN 0.417 nan 8.230 nan 0.000 0.417 273 R N -0.494 120.045 120.500 0.065 0.000 2.774 273 R HA 0.337 4.676 4.340 -0.001 0.000 0.272 273 R C -1.291 175.166 176.300 0.261 0.000 1.000 273 R CA -0.778 55.448 56.100 0.210 0.000 0.906 273 R CB 2.305 32.692 30.300 0.145 0.000 1.227 273 R HN 0.766 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.420 121.300 0.200 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.444 57.345 0.165 0.000 1.226 274 W CB 0.000 29.578 29.460 0.198 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535