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 1s7r_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL 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 3.834 3.960 -0.210 0.000 0.244 1 G C 0.000 174.683 174.900 -0.361 0.000 0.946 1 G CA 0.000 44.983 45.100 -0.196 0.000 0.502 2 P HA 0.562 nan 4.420 nan 0.000 0.280 2 P C -1.102 175.867 177.300 -0.553 0.000 1.272 2 P CA -0.263 62.641 63.100 -0.327 0.000 0.819 2 P CB 1.558 33.176 31.700 -0.136 0.000 1.122 3 H N -1.246 117.844 119.070 0.034 0.000 2.960 3 H HA 0.597 5.027 4.556 -0.210 0.000 0.338 3 H C -0.430 174.942 175.328 0.074 0.000 1.261 3 H CA -0.509 55.570 56.048 0.052 0.000 1.136 3 H CB 1.979 31.766 29.762 0.041 0.000 1.875 3 H HN 0.566 nan 8.280 nan 0.000 0.550 4 S N 0.738 116.588 115.700 0.250 0.000 2.537 4 S HA 0.375 4.719 4.470 -0.210 0.000 0.271 4 S C -1.555 173.177 174.600 0.220 0.000 1.148 4 S CA -0.890 57.433 58.200 0.206 0.000 0.868 4 S CB 2.066 65.397 63.200 0.218 0.000 1.115 4 S HN 0.369 nan 8.310 nan 0.000 0.461 5 L N 1.971 123.329 121.223 0.224 0.000 2.289 5 L HA 0.680 4.894 4.340 -0.210 0.000 0.285 5 L C -0.298 176.743 176.870 0.285 0.000 1.049 5 L CA -0.116 54.895 54.840 0.284 0.000 0.804 5 L CB 0.706 43.002 42.059 0.395 0.000 1.195 5 L HN 0.854 nan 8.230 nan 0.000 0.428 6 R N 4.763 125.400 120.500 0.228 0.000 2.483 6 R HA 0.352 4.566 4.340 -0.210 0.000 0.303 6 R C -1.692 174.544 176.300 -0.106 0.000 0.987 6 R CA -0.628 55.548 56.100 0.127 0.000 0.881 6 R CB 1.537 31.899 30.300 0.103 0.000 1.177 6 R HN 0.535 nan 8.270 nan 0.000 0.451 7 Y N 2.547 122.903 120.300 0.093 0.000 2.326 7 Y HA 0.341 4.765 4.550 -0.211 0.000 0.337 7 Y C -0.189 175.623 175.900 -0.147 0.000 1.023 7 Y CA -0.377 57.779 58.100 0.092 0.000 1.143 7 Y CB 0.982 39.529 38.460 0.145 0.000 1.183 7 Y HN 0.397 nan 8.280 nan 0.000 0.485 8 F N 3.550 123.670 119.950 0.284 0.000 2.325 8 F HA 0.445 4.845 4.527 -0.211 0.000 0.369 8 F C -0.203 175.665 175.800 0.113 0.000 1.095 8 F CA -0.986 57.116 58.000 0.170 0.000 1.082 8 F CB 1.152 40.231 39.000 0.131 0.000 1.289 8 F HN 0.211 nan 8.300 nan 0.000 0.462 9 V N 2.583 122.613 119.914 0.194 0.000 2.555 9 V HA 0.798 4.792 4.120 -0.210 0.000 0.302 9 V C -0.522 175.518 176.094 -0.091 0.000 1.038 9 V CA 0.052 62.365 62.300 0.021 0.000 0.887 9 V CB 1.873 33.739 31.823 0.072 0.000 0.991 9 V HN 0.635 nan 8.190 nan 0.000 0.434 10 T N 5.648 120.081 114.554 -0.202 0.000 2.876 10 T HA 0.867 5.091 4.350 -0.210 0.000 0.289 10 T C -0.330 174.287 174.700 -0.139 0.000 1.014 10 T CA -0.009 62.001 62.100 -0.151 0.000 0.986 10 T CB 1.568 70.390 68.868 -0.076 0.000 1.021 10 T HN 1.372 nan 8.240 nan 0.000 0.458 11 A N 1.664 124.439 122.820 -0.075 0.000 2.401 11 A HA 0.923 5.117 4.320 -0.210 0.000 0.310 11 A C -0.898 176.740 177.584 0.091 0.000 1.075 11 A CA -0.904 51.191 52.037 0.098 0.000 0.746 11 A CB 1.744 20.803 19.000 0.099 0.000 1.277 11 A HN 1.166 nan 8.150 nan 0.000 0.425 12 V N 2.195 122.182 119.914 0.123 0.000 2.716 12 V HA 0.529 4.524 4.120 -0.210 0.000 0.284 12 V C -0.170 175.983 176.094 0.098 0.000 1.129 12 V CA 0.132 62.490 62.300 0.097 0.000 0.926 12 V CB 1.174 33.026 31.823 0.048 0.000 1.051 12 V HN 1.746 nan 8.190 nan 0.000 0.458 13 S N 6.713 122.482 115.700 0.115 0.000 2.563 13 S HA 0.456 4.800 4.470 -0.210 0.000 0.284 13 S C 0.243 174.870 174.600 0.046 0.000 1.331 13 S CA -0.105 58.151 58.200 0.094 0.000 1.047 13 S CB 0.481 63.756 63.200 0.125 0.000 0.859 13 S HN 1.287 nan 8.310 nan 0.000 0.514 14 R N 0.497 121.020 120.500 0.039 0.000 2.639 14 R HA 0.374 4.588 4.340 -0.210 0.000 0.273 14 R C -3.370 172.940 176.300 0.018 0.000 1.732 14 R CA -1.828 54.282 56.100 0.017 0.000 1.586 14 R CB -0.057 30.252 30.300 0.015 0.000 1.263 14 R HN 0.348 nan 8.270 nan 0.000 0.615 15 P HA -0.058 nan 4.420 nan 0.000 0.263 15 P C 0.996 178.303 177.300 0.011 0.000 1.175 15 P CA 1.954 65.065 63.100 0.018 0.000 0.761 15 P CB 0.646 32.354 31.700 0.014 0.000 0.794 16 G N 2.142 110.950 108.800 0.014 0.000 2.234 16 G HA2 -0.272 3.562 3.960 -0.210 0.000 0.260 16 G HA3 -0.272 3.562 3.960 -0.210 0.000 0.260 16 G C 0.447 175.353 174.900 0.010 0.000 0.987 16 G CA 0.238 45.344 45.100 0.010 0.000 0.625 16 G HN 0.517 nan 8.290 nan 0.000 0.532 17 L N 0.400 121.631 121.223 0.012 0.000 3.168 17 L HA 0.554 4.768 4.340 -0.210 0.000 0.277 17 L C 1.351 178.231 176.870 0.017 0.000 1.245 17 L CA 0.144 54.990 54.840 0.011 0.000 1.035 17 L CB 0.023 42.087 42.059 0.007 0.000 1.399 17 L HN 1.166 nan 8.230 nan 0.000 0.580 18 G N 0.423 109.236 108.800 0.021 0.000 2.548 18 G HA2 -0.164 3.670 3.960 -0.210 0.000 0.208 18 G HA3 -0.164 3.670 3.960 -0.210 0.000 0.208 18 G C -0.535 174.387 174.900 0.037 0.000 1.308 18 G CA -0.894 44.221 45.100 0.026 0.000 0.924 18 G HN 0.081 nan 8.290 nan 0.000 0.540 19 E N 1.334 121.559 120.200 0.042 0.000 2.436 19 E HA 0.303 4.527 4.350 -0.210 0.000 0.262 19 E C -1.721 174.921 176.600 0.071 0.000 1.063 19 E CA -0.780 55.655 56.400 0.057 0.000 0.944 19 E CB -0.132 29.604 29.700 0.060 0.000 0.950 19 E HN 0.305 nan 8.360 nan 0.000 0.444 20 P HA -0.014 nan 4.420 nan 0.000 0.270 20 P C -0.192 177.183 177.300 0.125 0.000 1.221 20 P CA -0.012 63.155 63.100 0.111 0.000 0.788 20 P CB 0.435 32.224 31.700 0.147 0.000 0.904 21 R N 1.597 122.166 120.500 0.114 0.000 2.234 21 R HA 0.271 4.485 4.340 -0.210 0.000 0.324 21 R C -1.514 174.901 176.300 0.192 0.000 1.054 21 R CA -0.162 56.004 56.100 0.109 0.000 0.912 21 R CB -0.856 29.475 30.300 0.052 0.000 1.030 21 R HN 0.443 nan 8.270 nan 0.000 0.455 22 Y N 5.009 125.365 120.300 0.093 0.000 2.331 22 Y HA 0.494 4.917 4.550 -0.212 0.000 0.334 22 Y C -1.092 174.915 175.900 0.178 0.000 0.960 22 Y CA -0.918 57.272 58.100 0.150 0.000 1.130 22 Y CB 1.224 39.830 38.460 0.243 0.000 1.164 22 Y HN 0.691 nan 8.280 nan 0.000 0.458 23 M N 4.626 123.974 119.600 -0.420 0.000 2.591 23 M HA 0.511 4.865 4.480 -0.210 0.000 0.306 23 M C -1.727 174.341 176.300 -0.386 0.000 1.190 23 M CA -0.389 54.741 55.300 -0.283 0.000 0.889 23 M CB 2.149 34.662 32.600 -0.144 0.000 1.728 23 M HN 0.715 nan 8.290 nan 0.000 0.458 24 E N 2.088 122.225 120.200 -0.106 0.000 2.274 24 E HA 0.532 4.756 4.350 -0.210 0.000 0.269 24 E C -1.800 174.840 176.600 0.066 0.000 0.891 24 E CA -0.649 55.765 56.400 0.025 0.000 0.784 24 E CB 2.688 32.493 29.700 0.174 0.000 1.225 24 E HN 0.435 nan 8.360 nan 0.000 0.412 25 V N 1.324 121.341 119.914 0.173 0.000 2.680 25 V HA 0.734 4.728 4.120 -0.210 0.000 0.309 25 V C 0.240 176.461 176.094 0.212 0.000 1.052 25 V CA -0.808 61.581 62.300 0.148 0.000 0.908 25 V CB 2.043 34.013 31.823 0.246 0.000 1.001 25 V HN 0.731 nan 8.190 nan 0.000 0.431 26 G N 2.089 110.834 108.800 -0.091 0.000 2.513 26 G HA2 0.685 4.519 3.960 -0.210 0.000 0.317 26 G HA3 0.685 4.519 3.960 -0.210 0.000 0.317 26 G C -1.965 172.932 174.900 -0.006 0.000 1.277 26 G CA -0.378 44.524 45.100 -0.329 0.000 0.955 26 G HN 0.455 nan 8.290 nan 0.000 0.484 27 Y N 0.902 121.388 120.300 0.310 0.000 2.373 27 Y HA 0.418 4.842 4.550 -0.209 0.000 0.336 27 Y C -0.119 175.972 175.900 0.319 0.000 0.979 27 Y CA -0.744 57.627 58.100 0.451 0.000 1.080 27 Y CB 2.815 41.505 38.460 0.384 0.000 1.190 27 Y HN 0.358 nan 8.280 nan 0.000 0.446 28 V N 4.171 124.244 119.914 0.265 0.000 2.318 28 V HA 0.212 4.206 4.120 -0.210 0.000 0.271 28 V C -0.810 175.454 176.094 0.283 0.000 1.030 28 V CA -1.065 61.310 62.300 0.126 0.000 0.844 28 V CB 0.517 32.257 31.823 -0.139 0.000 1.015 28 V HN 0.862 nan 8.190 nan 0.000 0.460 29 D N 4.615 125.200 120.400 0.307 0.000 3.278 29 D HA -0.175 4.340 4.640 -0.210 0.000 0.233 29 D C 0.574 177.103 176.300 0.381 0.000 1.149 29 D CA 1.134 55.312 54.000 0.297 0.000 0.957 29 D CB -0.627 40.348 40.800 0.291 0.000 0.913 29 D HN 0.946 nan 8.370 nan 0.000 0.409 30 D N -2.025 118.634 120.400 0.432 0.000 3.059 30 D HA -0.193 4.321 4.640 -0.210 0.000 0.213 30 D C -0.076 176.684 176.300 0.768 0.000 1.144 30 D CA 1.638 55.962 54.000 0.539 0.000 0.975 30 D CB -1.431 39.523 40.800 0.257 0.000 1.125 30 D HN 0.434 nan 8.370 nan 0.000 0.412 31 T N 1.013 115.974 114.554 0.679 0.000 2.842 31 T HA 0.229 4.453 4.350 -0.210 0.000 0.308 31 T C 0.019 174.920 174.700 0.335 0.000 1.041 31 T CA -0.534 61.882 62.100 0.527 0.000 0.964 31 T CB 2.024 71.195 68.868 0.506 0.000 0.972 31 T HN 0.037 nan 8.240 nan 0.000 0.460 32 E N 2.855 123.077 120.200 0.037 0.000 2.493 32 E HA 0.046 4.270 4.350 -0.210 0.000 0.255 32 E C 0.045 176.617 176.600 -0.047 0.000 0.999 32 E CA 0.116 56.267 56.400 -0.415 0.000 0.934 32 E CB 0.277 29.739 29.700 -0.397 0.000 0.940 32 E HN 0.689 nan 8.360 nan 0.000 0.473 33 F N 3.993 123.757 119.950 -0.310 0.000 2.778 33 F HA 0.220 4.621 4.527 -0.211 0.000 0.314 33 F C -0.416 175.229 175.800 -0.258 0.000 1.073 33 F CA -0.330 57.460 58.000 -0.350 0.000 1.218 33 F CB 0.209 38.911 39.000 -0.496 0.000 1.037 33 F HN 0.082 nan 8.300 nan 0.000 0.594 34 V N -0.452 119.002 119.914 -0.766 0.000 3.049 34 V HA 0.732 4.726 4.120 -0.210 0.000 0.309 34 V C -0.951 174.905 176.094 -0.397 0.000 1.148 34 V CA -1.193 60.776 62.300 -0.551 0.000 0.990 34 V CB 1.847 33.358 31.823 -0.520 0.000 1.039 34 V HN 0.426 nan 8.190 nan 0.000 0.430 35 R N 1.669 121.925 120.500 -0.406 0.000 2.643 35 R HA 0.759 4.973 4.340 -0.210 0.000 0.269 35 R C -2.527 173.485 176.300 -0.480 0.000 1.037 35 R CA -0.520 55.363 56.100 -0.361 0.000 0.894 35 R CB 2.461 32.614 30.300 -0.245 0.000 1.238 35 R HN 0.871 nan 8.270 nan 0.000 0.459 36 F N 2.468 122.127 119.950 -0.486 0.000 2.601 36 F HA 0.494 4.894 4.527 -0.210 0.000 0.309 36 F C -1.642 174.064 175.800 -0.157 0.000 1.089 36 F CA -0.550 57.257 58.000 -0.321 0.000 0.940 36 F CB 2.257 41.120 39.000 -0.229 0.000 1.273 36 F HN 0.485 nan 8.300 nan 0.000 0.450 37 D N 2.552 122.438 120.400 -0.857 0.000 2.354 37 D HA 0.101 4.615 4.640 -0.210 0.000 0.230 37 D C 0.109 176.064 176.300 -0.575 0.000 1.361 37 D CA 0.159 53.863 54.000 -0.494 0.000 0.992 37 D CB 1.678 42.304 40.800 -0.289 0.000 1.409 37 D HN 0.569 nan 8.370 nan 0.000 0.573 38 S N 1.938 117.416 115.700 -0.369 0.000 2.584 38 S HA -0.117 4.227 4.470 -0.210 0.000 0.240 38 S C 0.792 175.330 174.600 -0.104 0.000 0.975 38 S CA 0.661 58.758 58.200 -0.173 0.000 0.949 38 S CB 0.153 63.432 63.200 0.131 0.000 0.761 38 S HN 0.289 nan 8.310 nan 0.000 0.536 39 D N 1.418 121.743 120.400 -0.124 0.000 2.369 39 D HA 0.482 4.996 4.640 -0.210 0.000 0.211 39 D C 0.905 177.143 176.300 -0.103 0.000 1.077 39 D CA 0.251 54.201 54.000 -0.084 0.000 0.842 39 D CB 0.412 41.173 40.800 -0.064 0.000 0.947 39 D HN 0.576 nan 8.370 nan 0.000 0.509 40 A N 0.385 123.112 122.820 -0.155 0.000 2.346 40 A HA 0.086 4.280 4.320 -0.210 0.000 0.255 40 A C 1.431 178.957 177.584 -0.095 0.000 1.113 40 A CA -0.098 51.855 52.037 -0.140 0.000 0.798 40 A CB 0.421 19.307 19.000 -0.191 0.000 1.073 40 A HN 0.068 nan 8.150 nan 0.000 0.502 41 E N 0.019 120.172 120.200 -0.077 0.000 2.031 41 E HA -0.162 4.062 4.350 -0.210 0.000 0.193 41 E C 0.628 177.202 176.600 -0.044 0.000 0.994 41 E CA 1.386 57.754 56.400 -0.052 0.000 0.800 41 E CB 0.024 29.696 29.700 -0.046 0.000 0.752 41 E HN 0.695 nan 8.360 nan 0.000 0.447 42 N N 0.881 119.551 118.700 -0.050 0.000 2.776 42 N HA 0.133 4.747 4.740 -0.210 0.000 0.245 42 N C -2.730 172.756 175.510 -0.039 0.000 1.121 42 N CA -1.706 51.328 53.050 -0.026 0.000 0.852 42 N CB 1.027 39.505 38.487 -0.016 0.000 1.142 42 N HN -0.152 nan 8.380 nan 0.000 0.514 43 P HA 0.039 nan 4.420 nan 0.000 0.264 43 P C -1.120 176.222 177.300 0.069 0.000 1.236 43 P CA 0.309 63.321 63.100 -0.147 0.000 0.811 43 P CB -0.042 31.562 31.700 -0.160 0.000 0.840 44 R N 2.168 122.713 120.500 0.075 0.000 2.535 44 R HA 0.355 4.569 4.340 -0.210 0.000 0.274 44 R C -1.084 175.423 176.300 0.344 0.000 1.090 44 R CA -1.059 55.223 56.100 0.304 0.000 0.930 44 R CB 0.276 30.676 30.300 0.168 0.000 1.223 44 R HN 0.026 nan 8.270 nan 0.000 0.441 45 Y N 2.667 123.222 120.300 0.425 0.000 2.881 45 Y HA -0.089 4.334 4.550 -0.211 0.000 0.335 45 Y C 0.231 176.221 175.900 0.151 0.000 1.263 45 Y CA 1.278 59.613 58.100 0.391 0.000 1.572 45 Y CB 0.646 39.381 38.460 0.458 0.000 1.237 45 Y HN 0.634 nan 8.280 nan 0.000 0.568 46 E N 6.341 126.511 120.200 -0.050 0.000 2.288 46 E HA 0.497 4.722 4.350 -0.210 0.000 0.268 46 E C -3.031 173.310 176.600 -0.432 0.000 0.885 46 E CA -2.708 53.481 56.400 -0.352 0.000 0.767 46 E CB 2.158 31.701 29.700 -0.261 0.000 1.220 46 E HN 0.205 nan 8.360 nan 0.000 0.427 47 P HA 0.139 nan 4.420 nan 0.000 0.275 47 P C -0.331 176.807 177.300 -0.270 0.000 1.228 47 P CA -0.525 62.337 63.100 -0.397 0.000 0.786 47 P CB 0.808 32.250 31.700 -0.430 0.000 0.927 48 R N 0.889 121.249 120.500 -0.232 0.000 2.659 48 R HA 0.608 4.822 4.340 -0.210 0.000 0.418 48 R C -0.251 175.935 176.300 -0.189 0.000 1.076 48 R CA -0.376 55.603 56.100 -0.201 0.000 1.093 48 R CB 0.463 30.639 30.300 -0.207 0.000 1.400 48 R HN 0.621 nan 8.270 nan 0.000 0.583 49 A N 0.003 122.672 122.820 -0.253 0.000 2.560 49 A HA 0.374 4.568 4.320 -0.210 0.000 0.300 49 A C 0.365 177.760 177.584 -0.316 0.000 1.062 49 A CA -0.686 51.162 52.037 -0.315 0.000 0.767 49 A CB 1.082 19.680 19.000 -0.671 0.000 1.288 49 A HN 0.133 nan 8.150 nan 0.000 0.396 50 R N 1.453 121.894 120.500 -0.098 0.000 2.091 50 R HA -0.166 4.048 4.340 -0.210 0.000 0.238 50 R C 1.761 178.107 176.300 0.077 0.000 1.136 50 R CA 2.462 58.567 56.100 0.009 0.000 0.959 50 R CB -0.182 30.173 30.300 0.092 0.000 0.856 50 R HN 0.943 nan 8.270 nan 0.000 0.437 51 W N -0.679 120.662 121.300 0.069 0.000 2.468 51 W HA -0.071 4.463 4.660 -0.211 0.000 0.262 51 W C 0.856 177.460 176.519 0.141 0.000 1.241 51 W CA 0.446 57.843 57.345 0.087 0.000 1.232 51 W CB -0.512 28.986 29.460 0.064 0.000 1.124 51 W HN 0.035 nan 8.180 nan 0.000 0.597 52 M N 1.185 120.670 119.600 -0.192 0.000 2.509 52 M HA 0.035 4.389 4.480 -0.210 0.000 0.250 52 M C 1.715 178.172 176.300 0.261 0.000 1.132 52 M CA 0.473 55.775 55.300 0.004 0.000 1.080 52 M CB -0.841 31.707 32.600 -0.088 0.000 1.408 52 M HN 0.123 nan 8.290 nan 0.000 0.484 53 E N 0.189 120.464 120.200 0.125 0.000 2.077 53 E HA -0.215 4.009 4.350 -0.210 0.000 0.193 53 E C 1.842 178.572 176.600 0.216 0.000 0.989 53 E CA 0.932 57.414 56.400 0.136 0.000 0.800 53 E CB -0.154 29.573 29.700 0.045 0.000 0.746 53 E HN 0.557 nan 8.360 nan 0.000 0.452 54 Q N 0.878 120.792 119.800 0.190 0.000 2.103 54 Q HA -0.192 4.022 4.340 -0.210 0.000 0.213 54 Q C 0.380 176.491 176.000 0.184 0.000 1.008 54 Q CA 1.040 56.948 55.803 0.175 0.000 0.879 54 Q CB -0.184 28.665 28.738 0.185 0.000 0.946 54 Q HN 0.229 nan 8.270 nan 0.000 0.413 55 E N 0.466 120.779 120.200 0.189 0.000 2.568 55 E HA -0.002 4.222 4.350 -0.210 0.000 0.262 55 E C 0.163 176.917 176.600 0.256 0.000 0.961 55 E CA 0.510 56.966 56.400 0.094 0.000 0.945 55 E CB 0.246 29.721 29.700 -0.375 0.000 0.924 55 E HN 0.293 nan 8.360 nan 0.000 0.467 56 G N 3.135 112.053 108.800 0.196 0.000 2.563 56 G HA2 0.192 4.026 3.960 -0.210 0.000 0.283 56 G HA3 0.192 4.026 3.960 -0.210 0.000 0.283 56 G C -1.535 173.564 174.900 0.331 0.000 1.309 56 G CA -0.886 44.355 45.100 0.236 0.000 1.022 56 G HN 0.301 nan 8.290 nan 0.000 0.501 57 P HA -0.104 nan 4.420 nan 0.000 0.215 57 P C 1.580 179.031 177.300 0.252 0.000 1.157 57 P CA 1.527 64.797 63.100 0.283 0.000 0.868 57 P CB 0.175 31.981 31.700 0.176 0.000 0.788 58 E N -1.355 118.951 120.200 0.177 0.000 2.049 58 E HA -0.288 3.936 4.350 -0.210 0.000 0.198 58 E C 2.038 178.697 176.600 0.098 0.000 1.007 58 E CA 1.244 57.718 56.400 0.123 0.000 0.809 58 E CB -0.806 28.956 29.700 0.104 0.000 0.749 58 E HN 0.163 nan 8.360 nan 0.000 0.450 59 Y N -0.187 120.069 120.300 -0.074 0.000 2.040 59 Y HA -0.294 4.130 4.550 -0.210 0.000 0.275 59 Y C 1.817 177.533 175.900 -0.308 0.000 1.171 59 Y CA 2.491 60.417 58.100 -0.290 0.000 1.123 59 Y CB -0.754 37.408 38.460 -0.495 0.000 0.963 59 Y HN 0.197 nan 8.280 nan 0.000 0.493 60 W N 0.185 121.652 121.300 0.278 0.000 2.387 60 W HA -0.154 4.380 4.660 -0.210 0.000 0.272 60 W C 2.349 178.893 176.519 0.042 0.000 1.224 60 W CA 0.985 58.438 57.345 0.179 0.000 1.210 60 W CB -0.159 29.430 29.460 0.216 0.000 1.125 60 W HN 0.147 nan 8.180 nan 0.000 0.572 61 E N 0.430 120.743 120.200 0.189 0.000 2.122 61 E HA -0.064 4.160 4.350 -0.210 0.000 0.190 61 E C 2.018 178.597 176.600 -0.035 0.000 0.977 61 E CA 1.045 57.502 56.400 0.096 0.000 0.820 61 E CB -0.164 29.588 29.700 0.088 0.000 0.770 61 E HN 0.148 nan 8.360 nan 0.000 0.462 62 R N 0.313 120.730 120.500 -0.138 0.000 2.066 62 R HA -0.089 4.125 4.340 -0.210 0.000 0.232 62 R C 2.041 178.117 176.300 -0.374 0.000 1.131 62 R CA 1.403 57.356 56.100 -0.244 0.000 0.955 62 R CB -0.151 29.967 30.300 -0.304 0.000 0.851 62 R HN 0.118 nan 8.270 nan 0.000 0.432 63 E N 0.051 119.912 120.200 -0.565 0.000 2.077 63 E HA -0.123 4.101 4.350 -0.210 0.000 0.193 63 E C 2.005 178.248 176.600 -0.595 0.000 0.989 63 E CA 1.469 57.372 56.400 -0.829 0.000 0.800 63 E CB -0.579 28.368 29.700 -1.255 0.000 0.746 63 E HN 0.261 nan 8.360 nan 0.000 0.452 64 T N 1.675 116.116 114.554 -0.188 0.000 2.881 64 T HA -0.125 4.099 4.350 -0.210 0.000 0.270 64 T C 1.699 176.355 174.700 -0.072 0.000 1.068 64 T CA 1.049 63.184 62.100 0.057 0.000 1.131 64 T CB 0.058 69.059 68.868 0.221 0.000 0.871 64 T HN 0.041 nan 8.240 nan 0.000 0.479 65 Q N 1.304 121.028 119.800 -0.127 0.000 2.036 65 Q HA 0.028 4.242 4.340 -0.210 0.000 0.195 65 Q C 2.439 178.327 176.000 -0.188 0.000 0.971 65 Q CA 1.105 56.835 55.803 -0.121 0.000 0.826 65 Q CB -0.423 28.257 28.738 -0.096 0.000 0.896 65 Q HN 0.654 nan 8.270 nan 0.000 0.449 66 K N 0.173 120.429 120.400 -0.241 0.000 2.360 66 K HA -0.026 4.169 4.320 -0.210 0.000 0.201 66 K C 1.818 178.257 176.600 -0.269 0.000 1.046 66 K CA 1.264 57.396 56.287 -0.258 0.000 0.940 66 K CB -0.167 32.154 32.500 -0.297 0.000 0.748 66 K HN 0.055 nan 8.250 nan 0.000 0.465 67 A N 2.459 125.084 122.820 -0.325 0.000 1.854 67 A HA -0.090 4.104 4.320 -0.210 0.000 0.214 67 A C 2.010 179.362 177.584 -0.387 0.000 1.192 67 A CA 1.081 52.887 52.037 -0.384 0.000 0.611 67 A CB -0.219 18.342 19.000 -0.731 0.000 0.832 67 A HN 0.162 nan 8.150 nan 0.000 0.442 68 K N -0.331 119.880 120.400 -0.316 0.000 2.152 68 K HA -0.124 4.070 4.320 -0.210 0.000 0.206 68 K C 2.051 178.565 176.600 -0.143 0.000 1.048 68 K CA 1.254 57.470 56.287 -0.119 0.000 0.933 68 K CB -0.718 31.772 32.500 -0.017 0.000 0.721 68 K HN 0.490 nan 8.250 nan 0.000 0.447 69 G N 1.981 110.677 108.800 -0.173 0.000 2.404 69 G HA2 -0.244 3.590 3.960 -0.210 0.000 0.215 69 G HA3 -0.244 3.590 3.960 -0.210 0.000 0.215 69 G C 1.399 176.158 174.900 -0.235 0.000 1.174 69 G CA 0.403 45.396 45.100 -0.177 0.000 0.780 69 G HN 0.245 nan 8.290 nan 0.000 0.537 70 N N 0.743 119.285 118.700 -0.263 0.000 2.061 70 N HA -0.140 4.474 4.740 -0.210 0.000 0.193 70 N C 2.033 177.247 175.510 -0.493 0.000 1.030 70 N CA 1.420 54.280 53.050 -0.316 0.000 0.856 70 N CB -0.486 37.959 38.487 -0.069 0.000 1.023 70 N HN 0.621 nan 8.380 nan 0.000 0.424 71 E N 0.599 120.378 120.200 -0.702 0.000 2.070 71 E HA -0.232 3.993 4.350 -0.210 0.000 0.197 71 E C 1.522 177.958 176.600 -0.274 0.000 1.004 71 E CA 1.157 57.102 56.400 -0.759 0.000 0.805 71 E CB 0.156 29.681 29.700 -0.292 0.000 0.744 71 E HN 0.259 nan 8.360 nan 0.000 0.451 72 Q N 0.101 119.783 119.800 -0.198 0.000 2.119 72 Q HA -0.108 4.106 4.340 -0.210 0.000 0.201 72 Q C 2.277 178.194 176.000 -0.139 0.000 0.972 72 Q CA 1.387 57.119 55.803 -0.118 0.000 0.847 72 Q CB -0.565 28.112 28.738 -0.103 0.000 0.903 72 Q HN 0.217 nan 8.270 nan 0.000 0.433 73 S N -0.209 115.345 115.700 -0.243 0.000 2.382 73 S HA -0.093 4.251 4.470 -0.210 0.000 0.228 73 S C 1.621 176.049 174.600 -0.287 0.000 1.027 73 S CA 0.754 58.767 58.200 -0.313 0.000 0.991 73 S CB -0.116 62.797 63.200 -0.479 0.000 0.823 73 S HN 0.253 nan 8.310 nan 0.000 0.469 74 F N 1.323 121.229 119.950 -0.074 0.000 2.367 74 F HA 0.328 4.725 4.527 -0.216 0.000 0.298 74 F C 2.432 178.242 175.800 0.016 0.000 1.094 74 F CA 0.399 58.403 58.000 0.008 0.000 1.409 74 F CB -0.507 38.532 39.000 0.064 0.000 1.064 74 F HN 0.088 nan 8.300 nan 0.000 0.528 75 R N 0.223 120.808 120.500 0.141 0.000 2.096 75 R HA -0.158 4.056 4.340 -0.210 0.000 0.240 75 R C 2.182 178.517 176.300 0.059 0.000 1.139 75 R CA 1.788 57.943 56.100 0.093 0.000 0.952 75 R CB -0.835 29.491 30.300 0.043 0.000 0.854 75 R HN 0.127 nan 8.270 nan 0.000 0.436 76 V N 1.048 120.968 119.914 0.011 0.000 2.307 76 V HA -0.250 3.744 4.120 -0.210 0.000 0.245 76 V C 1.686 177.771 176.094 -0.015 0.000 1.045 76 V CA 1.982 64.269 62.300 -0.021 0.000 1.024 76 V CB -0.536 31.255 31.823 -0.055 0.000 0.651 76 V HN 0.355 nan 8.190 nan 0.000 0.449 77 D N 0.251 120.664 120.400 0.020 0.000 2.149 77 D HA -0.205 4.309 4.640 -0.210 0.000 0.194 77 D C 2.160 178.471 176.300 0.018 0.000 1.001 77 D CA 1.561 55.590 54.000 0.047 0.000 0.849 77 D CB -0.093 40.843 40.800 0.225 0.000 0.939 77 D HN 0.359 nan 8.370 nan 0.000 0.449 78 L N 0.390 121.668 121.223 0.092 0.000 2.056 78 L HA -0.128 4.086 4.340 -0.210 0.000 0.207 78 L C 2.736 179.631 176.870 0.042 0.000 1.078 78 L CA 0.828 55.732 54.840 0.107 0.000 0.749 78 L CB -0.227 41.942 42.059 0.183 0.000 0.901 78 L HN -0.053 nan 8.230 nan 0.000 0.433 79 R N -0.569 119.937 120.500 0.011 0.000 2.092 79 R HA -0.143 4.071 4.340 -0.210 0.000 0.231 79 R C 2.121 178.347 176.300 -0.123 0.000 1.119 79 R CA 1.850 57.934 56.100 -0.027 0.000 0.970 79 R CB -0.197 30.085 30.300 -0.030 0.000 0.864 79 R HN 0.265 nan 8.270 nan 0.000 0.440 80 T N 1.577 116.015 114.554 -0.193 0.000 2.674 80 T HA -0.118 4.106 4.350 -0.210 0.000 0.265 80 T C 1.590 175.970 174.700 -0.532 0.000 1.039 80 T CA 1.098 62.947 62.100 -0.417 0.000 1.150 80 T CB -0.133 68.498 68.868 -0.396 0.000 0.864 80 T HN 0.086 nan 8.240 nan 0.000 0.427 81 L N 0.748 121.782 121.223 -0.316 0.000 2.362 81 L HA 0.108 4.322 4.340 -0.210 0.000 0.219 81 L C 2.191 179.017 176.870 -0.073 0.000 1.134 81 L CA 0.960 55.668 54.840 -0.221 0.000 0.807 81 L CB -1.052 40.583 42.059 -0.708 0.000 0.927 81 L HN 0.270 nan 8.230 nan 0.000 0.447 82 L N -1.143 120.036 121.223 -0.073 0.000 2.017 82 L HA -0.160 4.054 4.340 -0.210 0.000 0.208 82 L C 2.463 179.336 176.870 0.005 0.000 1.073 82 L CA 1.523 56.374 54.840 0.018 0.000 0.745 82 L CB -1.051 41.031 42.059 0.038 0.000 0.894 82 L HN 0.409 nan 8.230 nan 0.000 0.432 83 G N -1.471 107.266 108.800 -0.104 0.000 2.402 83 G HA2 -0.264 3.570 3.960 -0.210 0.000 0.216 83 G HA3 -0.264 3.570 3.960 -0.210 0.000 0.216 83 G C 1.288 176.157 174.900 -0.052 0.000 1.162 83 G CA 0.323 45.359 45.100 -0.106 0.000 0.777 83 G HN 0.173 nan 8.290 nan 0.000 0.539 84 Y N 0.255 120.466 120.300 -0.149 0.000 2.081 84 Y HA -0.101 4.356 4.550 -0.154 0.000 0.280 84 Y C 2.243 177.963 175.900 -0.301 0.000 1.163 84 Y CA 0.577 58.505 58.100 -0.287 0.000 1.135 84 Y CB -0.923 37.252 38.460 -0.475 0.000 0.970 84 Y HN 0.269 nan 8.280 nan 0.000 0.498 85 Y N 0.418 120.819 120.300 0.169 0.000 2.462 85 Y HA 0.074 4.481 4.550 -0.239 0.000 0.293 85 Y C 0.427 176.376 175.900 0.082 0.000 1.195 85 Y CA -0.314 57.858 58.100 0.120 0.000 1.276 85 Y CB -1.536 37.017 38.460 0.154 0.000 1.082 85 Y HN 0.236 nan 8.280 nan 0.000 0.514 86 N N 0.161 118.953 118.700 0.155 0.000 2.701 86 N HA -0.264 4.350 4.740 -0.210 0.000 0.250 86 N C -0.604 174.980 175.510 0.123 0.000 1.046 86 N CA 0.511 53.626 53.050 0.108 0.000 0.733 86 N CB -1.009 37.531 38.487 0.089 0.000 0.973 86 N HN 0.520 nan 8.380 nan 0.000 0.541 87 Q N 0.154 120.042 119.800 0.146 0.000 2.260 87 Q HA 0.446 4.660 4.340 -0.210 0.000 0.242 87 Q C 0.101 176.186 176.000 0.143 0.000 0.932 87 Q CA -0.605 55.291 55.803 0.156 0.000 0.891 87 Q CB 1.099 29.934 28.738 0.162 0.000 1.222 87 Q HN 0.377 nan 8.270 nan 0.000 0.453 88 S N 1.178 116.969 115.700 0.151 0.000 2.562 88 S HA 0.191 4.535 4.470 -0.210 0.000 0.275 88 S C 0.652 175.334 174.600 0.136 0.000 1.281 88 S CA -0.941 57.328 58.200 0.116 0.000 1.045 88 S CB 1.097 64.349 63.200 0.086 0.000 0.962 88 S HN 0.442 nan 8.310 nan 0.000 0.503 89 K N 1.914 122.373 120.400 0.098 0.000 2.442 89 K HA -0.067 4.127 4.320 -0.210 0.000 0.199 89 K C 1.699 178.347 176.600 0.081 0.000 1.044 89 K CA 1.127 57.470 56.287 0.094 0.000 0.941 89 K CB -1.008 31.528 32.500 0.060 0.000 0.759 89 K HN 0.870 nan 8.250 nan 0.000 0.472 90 G N 0.696 109.536 108.800 0.066 0.000 2.880 90 G HA2 0.058 3.892 3.960 -0.210 0.000 0.209 90 G HA3 0.058 3.892 3.960 -0.210 0.000 0.209 90 G C 0.650 175.552 174.900 0.004 0.000 1.157 90 G CA 0.318 45.438 45.100 0.034 0.000 0.779 90 G HN 0.331 nan 8.290 nan 0.000 0.539 91 G N -0.503 108.292 108.800 -0.009 0.000 2.461 91 G HA2 0.432 4.266 3.960 -0.210 0.000 0.329 91 G HA3 0.432 4.266 3.960 -0.210 0.000 0.329 91 G C -0.598 174.137 174.900 -0.276 0.000 1.170 91 G CA -0.259 44.753 45.100 -0.146 0.000 0.935 91 G HN 0.125 nan 8.290 nan 0.000 0.492 92 S N -0.025 115.471 115.700 -0.340 0.000 2.452 92 S HA 0.476 4.820 4.470 -0.210 0.000 0.284 92 S C -0.481 173.838 174.600 -0.468 0.000 1.171 92 S CA -0.756 57.281 58.200 -0.271 0.000 1.064 92 S CB -0.056 63.062 63.200 -0.137 0.000 0.967 92 S HN 0.535 nan 8.310 nan 0.000 0.484 93 H N 2.342 121.429 119.070 0.027 0.000 2.731 93 H HA 0.459 4.894 4.556 -0.203 0.000 0.368 93 H C -0.466 174.874 175.328 0.021 0.000 1.168 93 H CA -0.598 55.437 56.048 -0.022 0.000 1.181 93 H CB 1.835 31.635 29.762 0.064 0.000 1.743 93 H HN 0.446 nan 8.280 nan 0.000 0.547 94 T N 2.909 117.509 114.554 0.075 0.000 2.807 94 T HA 0.437 4.661 4.350 -0.210 0.000 0.279 94 T C 0.455 175.256 174.700 0.168 0.000 0.993 94 T CA -0.608 61.541 62.100 0.083 0.000 0.970 94 T CB 0.699 69.572 68.868 0.009 0.000 0.950 94 T HN 0.278 nan 8.240 nan 0.000 0.441 95 I N 3.155 123.831 120.570 0.177 0.000 2.460 95 I HA 0.440 4.484 4.170 -0.210 0.000 0.298 95 I C 0.040 176.163 176.117 0.011 0.000 0.989 95 I CA -0.799 60.597 61.300 0.160 0.000 1.173 95 I CB 1.877 39.955 38.000 0.129 0.000 1.338 95 I HN 0.445 nan 8.210 nan 0.000 0.456 96 Q N 4.036 123.877 119.800 0.068 0.000 2.375 96 Q HA 0.665 4.879 4.340 -0.210 0.000 0.271 96 Q C -1.506 174.506 176.000 0.020 0.000 1.074 96 Q CA -0.677 55.145 55.803 0.031 0.000 0.808 96 Q CB 3.508 32.296 28.738 0.083 0.000 1.327 96 Q HN 0.408 nan 8.270 nan 0.000 0.441 97 V N 2.993 122.882 119.914 -0.041 0.000 2.638 97 V HA 0.425 4.419 4.120 -0.210 0.000 0.306 97 V C -1.023 175.065 176.094 -0.010 0.000 1.052 97 V CA -0.764 61.458 62.300 -0.130 0.000 0.885 97 V CB 2.067 33.753 31.823 -0.228 0.000 0.999 97 V HN 0.673 nan 8.190 nan 0.000 0.424 98 I N 3.890 124.460 120.570 -0.001 0.000 2.362 98 I HA 0.681 4.725 4.170 -0.210 0.000 0.289 98 I C -0.177 176.004 176.117 0.106 0.000 0.994 98 I CA 0.464 61.758 61.300 -0.011 0.000 1.158 98 I CB 1.615 39.598 38.000 -0.028 0.000 1.315 98 I HN 0.763 nan 8.210 nan 0.000 0.451 99 S N 4.691 120.490 115.700 0.166 0.000 2.549 99 S HA 0.979 5.323 4.470 -0.210 0.000 0.280 99 S C -0.460 174.354 174.600 0.357 0.000 1.109 99 S CA 0.209 58.570 58.200 0.267 0.000 0.905 99 S CB 1.802 65.093 63.200 0.152 0.000 1.081 99 S HN 1.126 nan 8.310 nan 0.000 0.477 100 G N 0.789 109.721 108.800 0.220 0.000 2.345 100 G HA2 0.423 4.257 3.960 -0.210 0.000 0.285 100 G HA3 0.423 4.257 3.960 -0.210 0.000 0.285 100 G C -1.046 173.635 174.900 -0.366 0.000 1.297 100 G CA 0.053 45.225 45.100 0.120 0.000 0.875 100 G HN 1.937 nan 8.290 nan 0.000 0.506 101 c N -0.869 117.576 118.600 -0.259 0.000 2.985 101 c HA 0.891 5.336 4.570 -0.210 0.000 0.332 101 c C -0.474 173.558 174.090 -0.097 0.000 1.164 101 c CA -0.826 55.306 56.329 -0.327 0.000 1.347 101 c CB 0.998 43.404 42.510 -0.173 0.000 1.764 101 c HN 1.219 nan 8.230 nan 0.000 0.489 102 E N 1.816 121.991 120.200 -0.041 0.000 2.222 102 E HA 0.786 5.010 4.350 -0.210 0.000 0.272 102 E C -0.323 176.299 176.600 0.037 0.000 0.982 102 E CA -0.723 55.720 56.400 0.072 0.000 0.842 102 E CB 1.893 31.677 29.700 0.140 0.000 1.144 102 E HN 1.322 nan 8.360 nan 0.000 0.397 103 V N -1.661 118.285 119.914 0.053 0.000 3.102 103 V HA 0.825 4.819 4.120 -0.210 0.000 0.312 103 V C 0.301 176.403 176.094 0.014 0.000 1.135 103 V CA -0.355 61.964 62.300 0.031 0.000 1.022 103 V CB 1.276 33.121 31.823 0.037 0.000 1.056 103 V HN 0.852 nan 8.190 nan 0.000 0.436 104 G N 0.631 109.430 108.800 -0.001 0.000 2.525 104 G HA2 0.439 4.273 3.960 -0.210 0.000 0.287 104 G HA3 0.439 4.273 3.960 -0.210 0.000 0.287 104 G C 0.962 175.853 174.900 -0.015 0.000 1.350 104 G CA 0.102 45.188 45.100 -0.023 0.000 1.039 104 G HN 1.619 nan 8.290 nan 0.000 0.513 105 S N -0.641 115.042 115.700 -0.029 0.000 2.461 105 S HA -0.109 4.235 4.470 -0.210 0.000 0.228 105 S C 1.540 176.147 174.600 0.011 0.000 1.005 105 S CA 1.453 59.650 58.200 -0.006 0.000 0.942 105 S CB -0.145 63.041 63.200 -0.023 0.000 0.776 105 S HN 0.656 nan 8.310 nan 0.000 0.514 106 D N 1.265 121.664 120.400 -0.001 0.000 2.378 106 D HA 0.096 4.611 4.640 -0.210 0.000 0.222 106 D C 1.507 177.806 176.300 -0.001 0.000 0.980 106 D CA 0.824 54.822 54.000 -0.003 0.000 0.907 106 D CB -1.031 39.763 40.800 -0.009 0.000 0.899 106 D HN 0.659 nan 8.370 nan 0.000 0.527 107 G N 0.415 109.221 108.800 0.010 0.000 2.159 107 G HA2 -0.317 3.517 3.960 -0.210 0.000 0.256 107 G HA3 -0.317 3.517 3.960 -0.210 0.000 0.256 107 G C 0.246 175.143 174.900 -0.004 0.000 0.977 107 G CA -0.029 45.077 45.100 0.009 0.000 0.652 107 G HN 0.440 nan 8.290 nan 0.000 0.531 108 R N -0.489 120.006 120.500 -0.007 0.000 2.459 108 R HA 0.489 4.704 4.340 -0.210 0.000 0.281 108 R C 0.607 176.900 176.300 -0.012 0.000 1.050 108 R CA -0.935 55.156 56.100 -0.014 0.000 1.055 108 R CB 0.911 31.203 30.300 -0.014 0.000 1.045 108 R HN 0.230 nan 8.270 nan 0.000 0.495 109 L N 3.085 124.295 121.223 -0.020 0.000 2.678 109 L HA -0.158 4.056 4.340 -0.210 0.000 0.285 109 L C 0.573 177.436 176.870 -0.011 0.000 1.233 109 L CA 0.780 55.607 54.840 -0.022 0.000 0.920 109 L CB 0.344 42.383 42.059 -0.033 0.000 1.176 109 L HN 0.621 nan 8.230 nan 0.000 0.495 110 L N 4.695 125.916 121.223 -0.002 0.000 2.537 110 L HA 0.420 4.634 4.340 -0.210 0.000 0.224 110 L C 0.409 177.294 176.870 0.024 0.000 1.065 110 L CA 0.468 55.314 54.840 0.010 0.000 0.860 110 L CB -0.100 41.970 42.059 0.018 0.000 1.086 110 L HN 0.817 nan 8.230 nan 0.000 0.482 111 R N -1.651 118.859 120.500 0.017 0.000 3.681 111 R HA 0.460 4.674 4.340 -0.210 0.000 0.252 111 R C -1.347 174.918 176.300 -0.057 0.000 1.000 111 R CA 0.133 56.258 56.100 0.041 0.000 1.056 111 R CB -0.122 30.260 30.300 0.137 0.000 1.243 111 R HN 0.073 nan 8.270 nan 0.000 0.549 112 G N 1.714 110.465 108.800 -0.082 0.000 2.714 112 G HA2 0.830 4.664 3.960 -0.210 0.000 0.292 112 G HA3 0.830 4.664 3.960 -0.210 0.000 0.292 112 G C -1.845 172.967 174.900 -0.146 0.000 1.308 112 G CA -0.507 44.420 45.100 -0.287 0.000 0.964 112 G HN 0.653 nan 8.290 nan 0.000 0.484 113 Y N -2.761 117.603 120.300 0.106 0.000 2.661 113 Y HA 0.685 5.108 4.550 -0.212 0.000 0.339 113 Y C -1.117 174.876 175.900 0.156 0.000 1.186 113 Y CA -1.458 56.712 58.100 0.116 0.000 1.137 113 Y CB 1.182 39.700 38.460 0.098 0.000 1.354 113 Y HN 0.723 nan 8.280 nan 0.000 0.469 114 Q N 1.777 121.832 119.800 0.425 0.000 2.296 114 Q HA 0.551 4.765 4.340 -0.210 0.000 0.254 114 Q C -2.068 174.175 176.000 0.405 0.000 0.936 114 Q CA -0.478 55.547 55.803 0.370 0.000 0.834 114 Q CB 2.019 30.973 28.738 0.361 0.000 1.340 114 Q HN 0.782 nan 8.270 nan 0.000 0.428 115 Q N 2.326 122.287 119.800 0.268 0.000 2.353 115 Q HA 0.511 4.725 4.340 -0.210 0.000 0.268 115 Q C -1.506 174.629 176.000 0.225 0.000 1.045 115 Q CA -0.656 55.335 55.803 0.315 0.000 0.811 115 Q CB 2.171 31.044 28.738 0.225 0.000 1.305 115 Q HN 0.514 nan 8.270 nan 0.000 0.447 116 Y N 0.149 120.650 120.300 0.336 0.000 2.468 116 Y HA 0.804 5.231 4.550 -0.204 0.000 0.342 116 Y C -0.128 175.952 175.900 0.300 0.000 1.021 116 Y CA -0.810 57.480 58.100 0.316 0.000 1.079 116 Y CB 2.094 40.773 38.460 0.366 0.000 1.226 116 Y HN 0.695 nan 8.280 nan 0.000 0.460 117 A N 1.679 124.740 122.820 0.403 0.000 2.566 117 A HA 0.770 4.964 4.320 -0.210 0.000 0.292 117 A C -2.486 175.304 177.584 0.343 0.000 1.112 117 A CA -0.722 51.521 52.037 0.343 0.000 0.707 117 A CB 1.665 20.800 19.000 0.225 0.000 1.302 117 A HN 0.635 nan 8.150 nan 0.000 0.409 118 Y N 0.543 120.937 120.300 0.158 0.000 2.457 118 Y HA 0.439 4.859 4.550 -0.217 0.000 0.343 118 Y C -0.418 175.514 175.900 0.053 0.000 0.994 118 Y CA -0.978 57.175 58.100 0.089 0.000 1.031 118 Y CB 1.517 40.033 38.460 0.094 0.000 1.246 118 Y HN 0.871 nan 8.280 nan 0.000 0.449 119 D N 4.436 124.558 120.400 -0.463 0.000 2.702 119 D HA -0.208 4.306 4.640 -0.210 0.000 0.233 119 D C 1.220 177.436 176.300 -0.139 0.000 1.164 119 D CA 2.186 55.973 54.000 -0.355 0.000 0.638 119 D CB -0.991 39.503 40.800 -0.510 0.000 1.041 119 D HN 1.274 nan 8.370 nan 0.000 0.422 120 G N -2.072 106.702 108.800 -0.043 0.000 2.420 120 G HA2 -0.361 3.473 3.960 -0.210 0.000 0.221 120 G HA3 -0.361 3.473 3.960 -0.210 0.000 0.221 120 G C 0.708 175.632 174.900 0.039 0.000 1.117 120 G CA 0.205 45.304 45.100 -0.001 0.000 0.657 120 G HN 0.599 nan 8.290 nan 0.000 0.512 121 C N 2.277 121.602 119.300 0.042 0.000 2.534 121 C HA 0.579 4.913 4.460 -0.210 0.000 0.385 121 C C 0.583 175.669 174.990 0.161 0.000 1.264 121 C CA -0.672 58.395 59.018 0.080 0.000 2.342 121 C CB 0.663 28.435 27.740 0.053 0.000 2.564 121 C HN 0.582 nan 8.230 nan 0.000 0.603 122 D N -0.017 120.475 120.400 0.154 0.000 2.472 122 D HA 0.126 4.640 4.640 -0.210 0.000 0.237 122 D C 0.004 176.467 176.300 0.272 0.000 1.141 122 D CA 0.417 54.539 54.000 0.204 0.000 0.875 122 D CB 0.422 41.312 40.800 0.150 0.000 1.192 122 D HN 0.680 nan 8.370 nan 0.000 0.450 123 Y N 2.158 122.568 120.300 0.184 0.000 2.624 123 Y HA 0.449 4.964 4.550 -0.059 0.000 0.260 123 Y C -0.060 175.896 175.900 0.092 0.000 1.090 123 Y CA -0.041 58.153 58.100 0.157 0.000 1.347 123 Y CB 0.676 39.258 38.460 0.203 0.000 1.349 123 Y HN 0.414 nan 8.280 nan 0.000 0.502 124 I N 0.537 121.319 120.570 0.353 0.000 2.841 124 I HA 0.640 4.684 4.170 -0.210 0.000 0.298 124 I C -1.994 174.403 176.117 0.467 0.000 1.304 124 I CA -0.956 60.474 61.300 0.216 0.000 1.019 124 I CB 2.140 40.105 38.000 -0.059 0.000 1.282 124 I HN 0.193 nan 8.210 nan 0.000 0.432 125 A N 5.832 128.952 122.820 0.500 0.000 2.547 125 A HA 0.598 4.792 4.320 -0.210 0.000 0.297 125 A C -1.849 176.103 177.584 0.613 0.000 1.056 125 A CA -0.511 51.875 52.037 0.582 0.000 0.688 125 A CB 1.607 20.832 19.000 0.374 0.000 1.282 125 A HN 0.659 nan 8.150 nan 0.000 0.400 126 L N 2.358 123.914 121.223 0.556 0.000 2.410 126 L HA 0.281 4.495 4.340 -0.210 0.000 0.273 126 L C 0.088 176.990 176.870 0.053 0.000 1.144 126 L CA 0.065 54.929 54.840 0.040 0.000 0.863 126 L CB -0.039 41.943 42.059 -0.128 0.000 1.140 126 L HN 0.709 nan 8.230 nan 0.000 0.463 127 N N 3.410 122.087 118.700 -0.038 0.000 2.354 127 N HA 0.062 4.676 4.740 -0.210 0.000 0.246 127 N C 0.643 176.147 175.510 -0.011 0.000 1.285 127 N CA -0.409 52.643 53.050 0.005 0.000 0.925 127 N CB 0.428 38.910 38.487 -0.007 0.000 1.174 127 N HN 0.546 nan 8.380 nan 0.000 0.478 128 E N 0.285 120.496 120.200 0.018 0.000 2.427 128 E HA -0.117 4.107 4.350 -0.210 0.000 0.196 128 E C 0.666 177.264 176.600 -0.003 0.000 1.028 128 E CA 0.508 56.924 56.400 0.026 0.000 0.864 128 E CB -0.168 29.556 29.700 0.041 0.000 0.813 128 E HN 0.599 nan 8.360 nan 0.000 0.514 129 D N 0.625 121.011 120.400 -0.023 0.000 2.371 129 D HA -0.148 4.366 4.640 -0.210 0.000 0.221 129 D C 0.966 177.231 176.300 -0.058 0.000 0.986 129 D CA 0.064 54.044 54.000 -0.034 0.000 0.899 129 D CB -0.133 40.648 40.800 -0.032 0.000 0.902 129 D HN 0.055 nan 8.370 nan 0.000 0.530 130 L N -1.583 119.589 121.223 -0.086 0.000 4.232 130 L HA -0.276 3.938 4.340 -0.210 0.000 0.415 130 L C 1.330 178.103 176.870 -0.162 0.000 1.168 130 L CA 1.257 56.026 54.840 -0.119 0.000 0.966 130 L CB -1.767 40.252 42.059 -0.067 0.000 2.052 130 L HN 0.105 nan 8.230 nan 0.000 0.887 131 K N -1.589 118.703 120.400 -0.180 0.000 2.410 131 K HA 0.265 4.459 4.320 -0.210 0.000 0.204 131 K C 0.898 177.344 176.600 -0.258 0.000 1.268 131 K CA 0.800 56.988 56.287 -0.166 0.000 0.896 131 K CB 0.451 32.905 32.500 -0.077 0.000 1.401 131 K HN 0.372 nan 8.250 nan 0.000 0.479 132 T N -0.723 113.702 114.554 -0.216 0.000 2.874 132 T HA 0.365 4.589 4.350 -0.210 0.000 0.281 132 T C -0.576 173.956 174.700 -0.279 0.000 0.994 132 T CA -0.653 61.351 62.100 -0.159 0.000 1.015 132 T CB 0.781 69.634 68.868 -0.025 0.000 1.028 132 T HN 0.113 nan 8.240 nan 0.000 0.523 133 W N -0.067 121.292 121.300 0.099 0.000 2.666 133 W HA 0.524 5.055 4.660 -0.216 0.000 0.334 133 W C -0.228 176.326 176.519 0.058 0.000 1.051 133 W CA -0.802 56.610 57.345 0.110 0.000 1.224 133 W CB 1.990 31.522 29.460 0.119 0.000 1.405 133 W HN 0.542 nan 8.180 nan 0.000 0.513 134 T N 2.605 117.342 114.554 0.304 0.000 2.770 134 T HA 0.614 4.839 4.350 -0.210 0.000 0.283 134 T C -0.262 174.507 174.700 0.115 0.000 0.988 134 T CA -0.427 61.771 62.100 0.164 0.000 0.957 134 T CB 0.828 69.771 68.868 0.126 0.000 0.930 134 T HN 0.466 nan 8.240 nan 0.000 0.443 135 A N 2.251 125.081 122.820 0.016 0.000 2.290 135 A HA 0.765 4.959 4.320 -0.210 0.000 0.310 135 A C 1.286 178.813 177.584 -0.095 0.000 1.202 135 A CA -0.433 51.538 52.037 -0.109 0.000 0.837 135 A CB 0.551 19.435 19.000 -0.194 0.000 1.139 135 A HN 0.956 nan 8.150 nan 0.000 0.509 136 A N 2.340 125.087 122.820 -0.122 0.000 1.840 136 A HA 0.223 4.417 4.320 -0.210 0.000 0.214 136 A C 0.795 178.342 177.584 -0.062 0.000 1.198 136 A CA 1.932 53.941 52.037 -0.048 0.000 0.608 136 A CB -0.432 18.572 19.000 0.006 0.000 0.839 136 A HN 0.935 nan 8.150 nan 0.000 0.443 137 D N -3.799 116.531 120.400 -0.117 0.000 2.614 137 D HA 0.452 4.966 4.640 -0.210 0.000 0.264 137 D C 0.503 176.697 176.300 -0.178 0.000 1.092 137 D CA -0.716 53.233 54.000 -0.085 0.000 1.071 137 D CB 0.246 41.058 40.800 0.021 0.000 1.443 137 D HN 0.012 nan 8.370 nan 0.000 0.528 138 M N -0.070 119.445 119.600 -0.142 0.000 2.446 138 M HA -0.025 4.329 4.480 -0.210 0.000 0.263 138 M C 1.696 177.807 176.300 -0.316 0.000 1.066 138 M CA 1.301 56.484 55.300 -0.194 0.000 1.087 138 M CB -0.330 32.192 32.600 -0.130 0.000 1.406 138 M HN 0.614 nan 8.290 nan 0.000 0.459 139 A N 0.475 123.064 122.820 -0.384 0.000 1.854 139 A HA 0.077 4.271 4.320 -0.210 0.000 0.214 139 A C 2.304 179.377 177.584 -0.852 0.000 1.192 139 A CA 1.515 53.155 52.037 -0.662 0.000 0.611 139 A CB -0.789 17.678 19.000 -0.888 0.000 0.832 139 A HN 0.456 nan 8.150 nan 0.000 0.442 140 A N -0.978 121.302 122.820 -0.900 0.000 2.172 140 A HA 0.088 4.282 4.320 -0.210 0.000 0.216 140 A C 1.913 179.026 177.584 -0.786 0.000 1.154 140 A CA 1.333 52.580 52.037 -1.316 0.000 0.701 140 A CB -0.463 17.436 19.000 -1.834 0.000 0.789 140 A HN 0.468 nan 8.150 nan 0.000 0.465 141 L N -0.164 120.728 121.223 -0.551 0.000 2.156 141 L HA -0.029 4.185 4.340 -0.210 0.000 0.208 141 L C 2.126 178.784 176.870 -0.354 0.000 1.095 141 L CA 1.365 55.980 54.840 -0.375 0.000 0.770 141 L CB -0.426 41.471 42.059 -0.271 0.000 0.914 141 L HN 0.464 nan 8.230 nan 0.000 0.439 142 I N -1.467 118.841 120.570 -0.438 0.000 2.163 142 I HA -0.302 3.742 4.170 -0.210 0.000 0.240 142 I C 2.208 178.113 176.117 -0.353 0.000 1.081 142 I CA 1.603 62.701 61.300 -0.337 0.000 1.353 142 I CB -0.909 36.842 38.000 -0.415 0.000 1.054 142 I HN 0.170 nan 8.210 nan 0.000 0.407 143 T N 0.869 115.091 114.554 -0.554 0.000 2.685 143 T HA -0.298 3.926 4.350 -0.210 0.000 0.268 143 T C 1.904 175.966 174.700 -1.063 0.000 1.034 143 T CA 1.963 63.598 62.100 -0.774 0.000 1.149 143 T CB -0.307 68.050 68.868 -0.851 0.000 0.860 143 T HN 0.323 nan 8.240 nan 0.000 0.449 144 K N -0.048 119.879 120.400 -0.789 0.000 2.009 144 K HA -0.258 3.937 4.320 -0.210 0.000 0.210 144 K C 2.297 178.761 176.600 -0.227 0.000 1.049 144 K CA 1.966 57.925 56.287 -0.547 0.000 0.929 144 K CB -0.283 32.054 32.500 -0.271 0.000 0.714 144 K HN 0.384 nan 8.250 nan 0.000 0.440 145 H N 0.768 119.702 119.070 -0.225 0.000 2.387 145 H HA -0.032 4.394 4.556 -0.215 0.000 0.299 145 H C 1.712 177.017 175.328 -0.038 0.000 1.090 145 H CA 1.966 57.959 56.048 -0.092 0.000 1.332 145 H CB 0.170 29.875 29.762 -0.094 0.000 1.386 145 H HN 0.185 nan 8.280 nan 0.000 0.516 146 K N -0.670 119.651 120.400 -0.131 0.000 2.032 146 K HA -0.187 4.007 4.320 -0.210 0.000 0.209 146 K C 1.920 178.595 176.600 0.126 0.000 1.048 146 K CA 1.552 57.815 56.287 -0.040 0.000 0.927 146 K CB -0.230 32.291 32.500 0.035 0.000 0.712 146 K HN 0.387 nan 8.250 nan 0.000 0.441 147 W N 1.445 122.629 121.300 -0.193 0.000 2.467 147 W HA -0.028 4.539 4.660 -0.154 0.000 0.275 147 W C 1.724 178.255 176.519 0.021 0.000 1.239 147 W CA 0.385 57.636 57.345 -0.156 0.000 1.266 147 W CB -0.591 28.588 29.460 -0.468 0.000 1.112 147 W HN 0.231 nan 8.180 nan 0.000 0.576 148 E N -0.253 120.073 120.200 0.210 0.000 2.046 148 E HA -0.175 4.049 4.350 -0.210 0.000 0.190 148 E C 2.161 178.797 176.600 0.059 0.000 0.982 148 E CA 1.003 57.510 56.400 0.177 0.000 0.800 148 E CB -0.154 29.633 29.700 0.145 0.000 0.756 148 E HN 0.123 nan 8.360 nan 0.000 0.449 149 Q N -0.256 119.503 119.800 -0.067 0.000 2.224 149 Q HA -0.033 4.181 4.340 -0.210 0.000 0.203 149 Q C 1.685 177.676 176.000 -0.015 0.000 0.970 149 Q CA 1.108 56.860 55.803 -0.085 0.000 0.865 149 Q CB 0.087 28.708 28.738 -0.196 0.000 0.922 149 Q HN 0.186 nan 8.270 nan 0.000 0.445 150 A N -0.286 122.547 122.820 0.021 0.000 2.308 150 A HA 0.403 4.597 4.320 -0.210 0.000 0.217 150 A C 1.349 178.954 177.584 0.035 0.000 1.216 150 A CA 0.601 52.650 52.037 0.020 0.000 0.864 150 A CB -0.081 18.927 19.000 0.012 0.000 0.902 150 A HN 0.345 nan 8.150 nan 0.000 0.499 151 G N 0.399 109.247 108.800 0.079 0.000 2.283 151 G HA2 -0.351 3.484 3.960 -0.210 0.000 0.280 151 G HA3 -0.351 3.484 3.960 -0.210 0.000 0.280 151 G C 0.664 175.623 174.900 0.099 0.000 1.029 151 G CA 1.002 46.157 45.100 0.091 0.000 0.840 151 G HN 0.602 nan 8.290 nan 0.000 0.505 152 E N 0.163 120.439 120.200 0.126 0.000 2.153 152 E HA 0.120 4.345 4.350 -0.210 0.000 0.194 152 E C 2.593 179.330 176.600 0.228 0.000 0.988 152 E CA 2.261 58.701 56.400 0.067 0.000 0.811 152 E CB -0.552 29.045 29.700 -0.172 0.000 0.746 152 E HN 0.944 nan 8.360 nan 0.000 0.466 153 A N 1.240 124.287 122.820 0.378 0.000 1.897 153 A HA -0.150 4.044 4.320 -0.210 0.000 0.215 153 A C 1.948 179.562 177.584 0.051 0.000 1.181 153 A CA 1.487 53.646 52.037 0.204 0.000 0.620 153 A CB -0.599 18.409 19.000 0.014 0.000 0.821 153 A HN 0.456 nan 8.150 nan 0.000 0.443 154 E N -0.097 120.140 120.200 0.062 0.000 2.274 154 E HA -0.179 4.045 4.350 -0.210 0.000 0.194 154 E C 1.994 178.615 176.600 0.035 0.000 0.996 154 E CA 0.882 57.300 56.400 0.030 0.000 0.840 154 E CB -0.379 29.338 29.700 0.029 0.000 0.772 154 E HN 0.645 nan 8.360 nan 0.000 0.491 155 R N 1.160 121.688 120.500 0.046 0.000 2.127 155 R HA 0.069 4.284 4.340 -0.210 0.000 0.217 155 R C 2.331 178.666 176.300 0.059 0.000 1.074 155 R CA 0.291 56.412 56.100 0.036 0.000 0.991 155 R CB -0.132 30.174 30.300 0.009 0.000 0.895 155 R HN 0.269 nan 8.270 nan 0.000 0.450 156 L N 0.847 122.116 121.223 0.078 0.000 2.109 156 L HA -0.062 4.152 4.340 -0.210 0.000 0.207 156 L C 2.819 179.765 176.870 0.126 0.000 1.086 156 L CA 0.951 55.862 54.840 0.120 0.000 0.760 156 L CB -0.272 41.876 42.059 0.148 0.000 0.910 156 L HN 0.186 nan 8.230 nan 0.000 0.437 157 R N -0.092 120.441 120.500 0.056 0.000 2.115 157 R HA -0.160 4.054 4.340 -0.210 0.000 0.230 157 R C 2.111 178.428 176.300 0.028 0.000 1.111 157 R CA 1.201 57.314 56.100 0.022 0.000 0.976 157 R CB -0.164 30.128 30.300 -0.013 0.000 0.870 157 R HN 0.427 nan 8.270 nan 0.000 0.445 158 A N 0.460 123.307 122.820 0.045 0.000 1.858 158 A HA -0.248 3.947 4.320 -0.210 0.000 0.216 158 A C 2.016 179.636 177.584 0.060 0.000 1.190 158 A CA 1.462 53.525 52.037 0.042 0.000 0.617 158 A CB -1.015 18.012 19.000 0.045 0.000 0.827 158 A HN 0.620 nan 8.150 nan 0.000 0.443 159 Y N 0.519 120.814 120.300 -0.009 0.000 2.165 159 Y HA -0.164 4.260 4.550 -0.210 0.000 0.286 159 Y C 1.903 177.805 175.900 0.004 0.000 1.155 159 Y CA 1.981 60.078 58.100 -0.005 0.000 1.164 159 Y CB -0.256 38.191 38.460 -0.021 0.000 0.978 159 Y HN 0.207 nan 8.280 nan 0.000 0.513 160 L N -0.178 121.021 121.223 -0.041 0.000 2.156 160 L HA -0.122 4.092 4.340 -0.210 0.000 0.208 160 L C 2.259 179.042 176.870 -0.145 0.000 1.095 160 L CA 1.389 56.149 54.840 -0.133 0.000 0.770 160 L CB -0.395 41.656 42.059 -0.015 0.000 0.914 160 L HN 0.270 nan 8.230 nan 0.000 0.439 161 E N -0.511 119.635 120.200 -0.089 0.000 2.250 161 E HA -0.004 4.220 4.350 -0.210 0.000 0.192 161 E C 1.659 178.213 176.600 -0.076 0.000 0.986 161 E CA 0.650 57.009 56.400 -0.068 0.000 0.849 161 E CB 0.316 29.993 29.700 -0.039 0.000 0.797 161 E HN 0.505 nan 8.360 nan 0.000 0.482 162 G N 0.542 109.288 108.800 -0.089 0.000 2.601 162 G HA2 -0.083 3.751 3.960 -0.210 0.000 0.214 162 G HA3 -0.083 3.751 3.960 -0.210 0.000 0.214 162 G C 1.333 176.171 174.900 -0.103 0.000 2.067 162 G CA 0.585 45.642 45.100 -0.072 0.000 0.774 162 G HN 0.065 nan 8.290 nan 0.000 0.729 163 T N 0.488 114.984 114.554 -0.097 0.000 2.624 163 T HA -0.346 3.878 4.350 -0.210 0.000 0.266 163 T C 2.277 176.893 174.700 -0.141 0.000 1.050 163 T CA 1.831 63.898 62.100 -0.055 0.000 1.163 163 T CB -0.987 67.844 68.868 -0.062 0.000 0.861 163 T HN 0.384 nan 8.240 nan 0.000 0.443 164 c N 1.813 120.090 118.600 -0.537 0.000 2.476 164 c HA 0.014 4.458 4.570 -0.210 0.000 0.278 164 c C 3.004 177.025 174.090 -0.113 0.000 1.274 164 c CA 0.735 56.822 56.329 -0.404 0.000 1.713 164 c CB -1.397 40.716 42.510 -0.661 0.000 2.039 164 c HN 0.574 nan 8.230 nan 0.000 0.484 165 V N -0.278 119.559 119.914 -0.129 0.000 2.490 165 V HA -0.148 3.846 4.120 -0.210 0.000 0.250 165 V C 2.006 178.065 176.094 -0.059 0.000 1.061 165 V CA 2.583 64.842 62.300 -0.068 0.000 1.064 165 V CB -1.027 30.755 31.823 -0.069 0.000 0.670 165 V HN 0.652 nan 8.190 nan 0.000 0.461 166 E N -1.160 118.994 120.200 -0.077 0.000 2.250 166 E HA 0.012 4.237 4.350 -0.210 0.000 0.192 166 E C 1.722 178.177 176.600 -0.242 0.000 0.986 166 E CA 0.951 57.263 56.400 -0.146 0.000 0.849 166 E CB -0.099 29.508 29.700 -0.155 0.000 0.797 166 E HN 0.776 nan 8.360 nan 0.000 0.482 167 W N 0.293 121.471 121.300 -0.204 0.000 2.576 167 W HA 0.035 4.569 4.660 -0.210 0.000 0.270 167 W C 1.872 178.045 176.519 -0.577 0.000 1.255 167 W CA -0.003 57.103 57.345 -0.398 0.000 1.314 167 W CB 0.077 29.368 29.460 -0.281 0.000 1.101 167 W HN 0.116 nan 8.180 nan 0.000 0.595 168 L N 1.103 122.337 121.223 0.019 0.000 2.017 168 L HA -0.110 4.104 4.340 -0.210 0.000 0.208 168 L C 2.313 179.185 176.870 0.003 0.000 1.073 168 L CA 1.917 56.831 54.840 0.123 0.000 0.745 168 L CB -0.971 41.172 42.059 0.140 0.000 0.894 168 L HN -0.106 nan 8.230 nan 0.000 0.432 169 R N -0.439 120.022 120.500 -0.064 0.000 2.094 169 R HA -0.256 3.958 4.340 -0.210 0.000 0.239 169 R C 2.377 178.591 176.300 -0.143 0.000 1.137 169 R CA 1.912 57.955 56.100 -0.096 0.000 0.943 169 R CB -0.617 29.616 30.300 -0.112 0.000 0.850 169 R HN 0.378 nan 8.270 nan 0.000 0.433 170 R N 0.354 120.698 120.500 -0.260 0.000 2.133 170 R HA -0.239 3.975 4.340 -0.210 0.000 0.245 170 R C 2.047 178.301 176.300 -0.077 0.000 1.137 170 R CA 2.065 57.985 56.100 -0.301 0.000 0.947 170 R CB -0.620 29.294 30.300 -0.644 0.000 0.865 170 R HN 0.232 nan 8.270 nan 0.000 0.437 171 Y N 0.389 120.730 120.300 0.069 0.000 2.242 171 Y HA -0.045 4.379 4.550 -0.211 0.000 0.291 171 Y C 2.129 177.903 175.900 -0.211 0.000 1.137 171 Y CA 0.823 58.982 58.100 0.098 0.000 1.181 171 Y CB -0.527 38.042 38.460 0.182 0.000 0.989 171 Y HN 0.060 nan 8.280 nan 0.000 0.527 172 L N -0.224 120.952 121.223 -0.079 0.000 2.191 172 L HA -0.223 3.991 4.340 -0.210 0.000 0.212 172 L C 2.543 179.271 176.870 -0.236 0.000 1.103 172 L CA 1.522 56.205 54.840 -0.261 0.000 0.769 172 L CB -0.282 41.626 42.059 -0.252 0.000 0.908 172 L HN 0.154 nan 8.230 nan 0.000 0.438 173 K N -0.179 120.139 120.400 -0.137 0.000 2.141 173 K HA -0.053 4.141 4.320 -0.210 0.000 0.202 173 K C 1.823 178.379 176.600 -0.074 0.000 1.045 173 K CA 0.740 56.966 56.287 -0.102 0.000 0.971 173 K CB 0.144 32.598 32.500 -0.077 0.000 0.795 173 K HN 0.145 nan 8.250 nan 0.000 0.459 174 N N 0.021 118.719 118.700 -0.003 0.000 2.061 174 N HA -0.127 4.488 4.740 -0.210 0.000 0.193 174 N C 0.739 176.289 175.510 0.067 0.000 1.030 174 N CA 1.592 54.702 53.050 0.100 0.000 0.856 174 N CB -0.077 38.578 38.487 0.282 0.000 1.023 174 N HN 0.244 nan 8.380 nan 0.000 0.424 175 G N -0.477 108.220 108.800 -0.172 0.000 4.662 175 G HA2 0.059 3.893 3.960 -0.210 0.000 0.328 175 G HA3 0.059 3.893 3.960 -0.210 0.000 0.328 175 G C 0.267 174.810 174.900 -0.595 0.000 1.451 175 G CA -0.536 44.226 45.100 -0.564 0.000 1.154 175 G HN 0.285 nan 8.290 nan 0.000 0.547 176 N N 1.291 119.812 118.700 -0.299 0.000 2.290 176 N HA -0.066 4.548 4.740 -0.210 0.000 0.179 176 N C 2.285 177.683 175.510 -0.186 0.000 1.016 176 N CA 0.935 53.844 53.050 -0.236 0.000 0.871 176 N CB 0.144 38.546 38.487 -0.141 0.000 0.987 176 N HN 0.269 nan 8.380 nan 0.000 0.431 177 A N 0.303 123.036 122.820 -0.145 0.000 2.024 177 A HA -0.096 4.098 4.320 -0.210 0.000 0.220 177 A C 2.055 179.566 177.584 -0.121 0.000 1.164 177 A CA 2.036 54.016 52.037 -0.094 0.000 0.643 177 A CB -0.626 18.344 19.000 -0.051 0.000 0.806 177 A HN 0.514 nan 8.150 nan 0.000 0.451 178 T N -0.745 113.685 114.554 -0.207 0.000 3.053 178 T HA 0.177 4.401 4.350 -0.210 0.000 0.236 178 T C 1.779 176.308 174.700 -0.285 0.000 0.996 178 T CA 0.741 62.703 62.100 -0.231 0.000 1.185 178 T CB -0.330 68.415 68.868 -0.204 0.000 0.892 178 T HN 0.264 nan 8.240 nan 0.000 0.432 179 L N 0.600 121.605 121.223 -0.362 0.000 2.141 179 L HA 0.129 4.343 4.340 -0.210 0.000 0.209 179 L C 1.721 178.573 176.870 -0.030 0.000 1.094 179 L CA 1.093 55.799 54.840 -0.223 0.000 0.763 179 L CB -0.358 41.453 42.059 -0.413 0.000 0.908 179 L HN 0.200 nan 8.230 nan 0.000 0.437 180 L N -0.324 120.850 121.223 -0.083 0.000 2.700 180 L HA 0.135 4.349 4.340 -0.210 0.000 0.234 180 L C 1.185 178.098 176.870 0.073 0.000 1.156 180 L CA -0.275 54.582 54.840 0.029 0.000 0.946 180 L CB -0.119 41.921 42.059 -0.032 0.000 1.216 180 L HN 0.248 nan 8.230 nan 0.000 0.493 181 R N -0.710 119.821 120.500 0.050 0.000 2.580 181 R HA 0.436 4.650 4.340 -0.210 0.000 0.267 181 R C -0.794 175.628 176.300 0.203 0.000 1.125 181 R CA -0.316 55.828 56.100 0.073 0.000 1.188 181 R CB 0.467 30.765 30.300 -0.004 0.000 1.155 181 R HN -0.142 nan 8.270 nan 0.000 0.586 182 T N 1.270 115.943 114.554 0.199 0.000 3.038 182 T HA 0.157 4.381 4.350 -0.210 0.000 0.344 182 T C -1.563 173.311 174.700 0.291 0.000 1.054 182 T CA -0.867 61.405 62.100 0.287 0.000 1.092 182 T CB 0.769 69.755 68.868 0.197 0.000 1.031 182 T HN 0.497 nan 8.240 nan 0.000 0.482 183 D N 2.639 123.260 120.400 0.368 0.000 2.339 183 D HA 0.246 4.760 4.640 -0.210 0.000 0.256 183 D C 0.371 176.874 176.300 0.339 0.000 1.214 183 D CA 0.033 54.216 54.000 0.305 0.000 0.877 183 D CB 1.004 41.975 40.800 0.286 0.000 1.111 183 D HN 0.335 nan 8.370 nan 0.000 0.478 184 S N 3.604 119.451 115.700 0.245 0.000 2.585 184 S HA 0.266 4.610 4.470 -0.210 0.000 0.273 184 S C -2.037 172.637 174.600 0.123 0.000 1.339 184 S CA -1.002 57.314 58.200 0.194 0.000 1.028 184 S CB 0.669 63.957 63.200 0.147 0.000 0.906 184 S HN 0.397 nan 8.310 nan 0.000 0.528 185 P HA 0.346 nan 4.420 nan 0.000 0.278 185 P C -1.294 176.058 177.300 0.086 0.000 1.238 185 P CA -0.657 62.484 63.100 0.069 0.000 0.794 185 P CB 0.593 32.180 31.700 -0.187 0.000 0.955 186 K N 1.373 121.861 120.400 0.146 0.000 2.244 186 K HA 0.728 4.923 4.320 -0.210 0.000 0.260 186 K C -0.308 176.403 176.600 0.186 0.000 0.951 186 K CA -0.628 55.739 56.287 0.133 0.000 0.826 186 K CB 1.952 34.528 32.500 0.126 0.000 1.108 186 K HN 0.474 nan 8.250 nan 0.000 0.433 187 A N 2.543 125.457 122.820 0.156 0.000 2.386 187 A HA 0.772 4.966 4.320 -0.210 0.000 0.308 187 A C -1.021 176.725 177.584 0.270 0.000 1.128 187 A CA -0.544 51.599 52.037 0.176 0.000 0.789 187 A CB 0.841 19.863 19.000 0.038 0.000 1.325 187 A HN 0.941 nan 8.150 nan 0.000 0.437 188 H N -2.093 117.079 119.070 0.170 0.000 2.918 188 H HA 0.748 5.179 4.556 -0.210 0.000 0.303 188 H C -2.115 173.385 175.328 0.286 0.000 1.380 188 H CA -0.926 55.230 56.048 0.180 0.000 1.134 188 H CB 0.783 30.631 29.762 0.144 0.000 1.842 188 H HN 0.639 nan 8.280 nan 0.000 0.533 189 V N 1.245 121.382 119.914 0.372 0.000 2.760 189 V HA 0.466 4.460 4.120 -0.210 0.000 0.309 189 V C -0.121 176.270 176.094 0.496 0.000 1.077 189 V CA -0.377 62.176 62.300 0.423 0.000 0.910 189 V CB 1.830 33.957 31.823 0.507 0.000 1.008 189 V HN 1.100 nan 8.190 nan 0.000 0.424 190 T N -0.065 114.737 114.554 0.413 0.000 2.912 190 T HA 0.591 4.815 4.350 -0.210 0.000 0.288 190 T C -0.786 173.963 174.700 0.082 0.000 1.030 190 T CA -0.644 61.636 62.100 0.300 0.000 1.020 190 T CB 1.953 71.010 68.868 0.315 0.000 1.056 190 T HN 0.719 nan 8.240 nan 0.000 0.480 191 H N 1.080 120.044 119.070 -0.178 0.000 2.495 191 H HA 0.383 4.813 4.556 -0.210 0.000 0.348 191 H C -1.074 173.939 175.328 -0.524 0.000 1.113 191 H CA -0.489 55.332 56.048 -0.377 0.000 1.195 191 H CB 1.089 30.681 29.762 -0.284 0.000 1.521 191 H HN 0.675 nan 8.280 nan 0.000 0.509 192 H N 2.295 121.088 119.070 -0.462 0.000 2.856 192 H HA 0.155 4.585 4.556 -0.210 0.000 0.355 192 H C -0.225 174.911 175.328 -0.321 0.000 1.079 192 H CA -0.596 55.294 56.048 -0.264 0.000 1.240 192 H CB 2.030 31.678 29.762 -0.191 0.000 1.701 192 H HN 0.586 nan 8.280 nan 0.000 0.527 193 S N 2.098 117.781 115.700 -0.029 0.000 2.589 193 S HA 0.399 4.743 4.470 -0.210 0.000 0.265 193 S C 0.421 174.981 174.600 -0.066 0.000 1.342 193 S CA -0.288 57.882 58.200 -0.051 0.000 1.005 193 S CB 1.024 64.232 63.200 0.013 0.000 0.909 193 S HN 0.535 nan 8.310 nan 0.000 0.555 194 R N 0.517 120.975 120.500 -0.069 0.000 2.633 194 R HA 0.300 4.514 4.340 -0.210 0.000 0.255 194 R C -3.220 173.048 176.300 -0.053 0.000 1.106 194 R CA -1.389 54.668 56.100 -0.072 0.000 0.959 194 R CB 1.177 31.413 30.300 -0.108 0.000 1.259 194 R HN 0.380 nan 8.270 nan 0.000 0.453 195 P HA 0.032 nan 4.420 nan 0.000 0.269 195 P C -0.653 176.627 177.300 -0.033 0.000 1.215 195 P CA 0.328 63.410 63.100 -0.030 0.000 0.780 195 P CB 0.566 32.251 31.700 -0.025 0.000 0.898 196 E N 0.646 120.832 120.200 -0.024 0.000 4.027 196 E HA -0.240 3.984 4.350 -0.210 0.000 0.338 196 E C -0.873 175.714 176.600 -0.023 0.000 0.738 196 E CA 0.685 57.072 56.400 -0.022 0.000 1.334 196 E CB -1.891 27.794 29.700 -0.026 0.000 1.687 196 E HN 0.678 nan 8.360 nan 0.000 0.407 197 D N -0.674 119.711 120.400 -0.024 0.000 2.746 197 D HA -0.173 4.341 4.640 -0.210 0.000 0.236 197 D C -0.393 175.882 176.300 -0.042 0.000 1.129 197 D CA 1.721 55.708 54.000 -0.022 0.000 0.691 197 D CB -0.456 40.339 40.800 -0.008 0.000 1.077 197 D HN 0.195 nan 8.370 nan 0.000 0.432 198 K N -0.673 119.687 120.400 -0.066 0.000 2.313 198 K HA 0.891 5.085 4.320 -0.210 0.000 0.235 198 K C -0.840 175.666 176.600 -0.156 0.000 1.035 198 K CA -0.947 55.276 56.287 -0.107 0.000 0.868 198 K CB 2.079 34.517 32.500 -0.103 0.000 1.232 198 K HN -0.051 nan 8.250 nan 0.000 0.459 199 V N 0.352 120.125 119.914 -0.235 0.000 2.924 199 V HA 0.347 4.342 4.120 -0.210 0.000 0.300 199 V C -1.181 174.662 176.094 -0.420 0.000 1.227 199 V CA -0.978 61.106 62.300 -0.360 0.000 0.954 199 V CB 2.289 33.839 31.823 -0.454 0.000 1.055 199 V HN 0.784 nan 8.190 nan 0.000 0.429 200 T N 5.850 120.155 114.554 -0.415 0.000 2.767 200 T HA 0.628 4.852 4.350 -0.210 0.000 0.284 200 T C -0.411 174.029 174.700 -0.433 0.000 0.973 200 T CA -0.273 61.606 62.100 -0.368 0.000 0.996 200 T CB 0.597 69.330 68.868 -0.225 0.000 0.927 200 T HN 0.382 nan 8.240 nan 0.000 0.456 201 L N 3.976 124.897 121.223 -0.504 0.000 2.295 201 L HA 0.520 4.734 4.340 -0.210 0.000 0.281 201 L C 0.344 177.052 176.870 -0.270 0.000 1.018 201 L CA -0.689 53.857 54.840 -0.490 0.000 0.841 201 L CB 1.338 42.857 42.059 -0.900 0.000 1.218 201 L HN 0.416 nan 8.230 nan 0.000 0.424 202 R N 2.420 122.929 120.500 0.015 0.000 2.294 202 R HA 0.366 4.580 4.340 -0.210 0.000 0.319 202 R C -0.935 175.560 176.300 0.326 0.000 0.984 202 R CA -0.367 55.794 56.100 0.102 0.000 0.861 202 R CB 1.569 31.747 30.300 -0.203 0.000 1.104 202 R HN 0.640 nan 8.270 nan 0.000 0.451 203 c N 7.039 125.887 118.600 0.413 0.000 2.246 203 c HA 0.450 4.894 4.570 -0.210 0.000 0.329 203 c C -0.753 173.314 174.090 -0.039 0.000 1.221 203 c CA -0.756 55.664 56.329 0.151 0.000 1.697 203 c CB -0.881 41.502 42.510 -0.211 0.000 2.312 203 c HN 0.837 nan 8.230 nan 0.000 0.509 204 W N 4.243 125.455 121.300 -0.146 0.000 2.381 204 W HA 0.587 5.122 4.660 -0.209 0.000 0.329 204 W C 0.143 176.630 176.519 -0.052 0.000 1.157 204 W CA -0.287 56.987 57.345 -0.117 0.000 1.240 204 W CB 1.129 30.313 29.460 -0.460 0.000 1.199 204 W HN 0.860 nan 8.180 nan 0.000 0.579 205 A N 4.138 127.155 122.820 0.329 0.000 2.359 205 A HA 0.861 5.055 4.320 -0.210 0.000 0.303 205 A C -1.332 176.553 177.584 0.502 0.000 1.066 205 A CA -0.605 51.612 52.037 0.299 0.000 0.730 205 A CB 0.695 19.768 19.000 0.121 0.000 1.211 205 A HN 0.663 nan 8.150 nan 0.000 0.439 206 L N 0.940 122.435 121.223 0.453 0.000 2.257 206 L HA 0.781 4.995 4.340 -0.210 0.000 0.257 206 L C 1.158 178.229 176.870 0.335 0.000 1.033 206 L CA -0.678 54.395 54.840 0.387 0.000 0.835 206 L CB 1.541 43.780 42.059 0.300 0.000 1.398 206 L HN 1.211 nan 8.230 nan 0.000 0.429 207 G N 1.535 110.429 108.800 0.157 0.000 2.412 207 G HA2 -0.282 3.552 3.960 -0.210 0.000 0.297 207 G HA3 -0.282 3.552 3.960 -0.210 0.000 0.297 207 G C -0.606 174.410 174.900 0.194 0.000 0.965 207 G CA 0.818 45.983 45.100 0.108 0.000 1.134 207 G HN 0.556 nan 8.290 nan 0.000 0.511 208 F N -1.436 118.591 119.950 0.127 0.000 2.588 208 F HA 0.875 5.276 4.527 -0.210 0.000 0.314 208 F C -0.739 175.256 175.800 0.325 0.000 1.069 208 F CA -3.017 55.039 58.000 0.093 0.000 0.931 208 F CB 1.560 40.424 39.000 -0.226 0.000 1.260 208 F HN 0.230 nan 8.300 nan 0.000 0.465 209 Y N 2.188 122.796 120.300 0.512 0.000 2.480 209 Y HA 0.610 5.034 4.550 -0.210 0.000 0.329 209 Y C -3.166 173.078 175.900 0.573 0.000 1.127 209 Y CA -2.495 55.932 58.100 0.546 0.000 1.037 209 Y CB 2.541 41.225 38.460 0.374 0.000 1.320 209 Y HN 0.464 nan 8.280 nan 0.000 0.446 210 P HA 0.281 nan 4.420 nan 0.000 0.275 210 P C -0.094 177.185 177.300 -0.035 0.000 1.266 210 P CA 0.538 63.323 63.100 -0.525 0.000 0.793 210 P CB 0.814 32.255 31.700 -0.431 0.000 1.074 211 A N -0.341 122.112 122.820 -0.612 0.000 2.076 211 A HA -0.139 4.055 4.320 -0.210 0.000 0.220 211 A C 0.934 178.462 177.584 -0.093 0.000 1.160 211 A CA 1.307 52.808 52.037 -0.893 0.000 0.653 211 A CB -1.365 16.603 19.000 -1.719 0.000 0.801 211 A HN 0.582 nan 8.150 nan 0.000 0.455 212 D N -0.720 119.654 120.400 -0.043 0.000 2.383 212 D HA 0.472 4.986 4.640 -0.210 0.000 0.252 212 D C -0.485 175.897 176.300 0.136 0.000 1.166 212 D CA 0.362 54.369 54.000 0.011 0.000 0.879 212 D CB 0.284 41.048 40.800 -0.061 0.000 1.164 212 D HN 0.272 nan 8.370 nan 0.000 0.462 213 I N 1.588 122.195 120.570 0.061 0.000 3.066 213 I HA 0.367 4.411 4.170 -0.210 0.000 0.307 213 I C -1.336 174.790 176.117 0.014 0.000 1.366 213 I CA -0.313 60.983 61.300 -0.008 0.000 0.972 213 I CB 2.302 40.122 38.000 -0.299 0.000 1.307 213 I HN 0.307 nan 8.210 nan 0.000 0.470 214 T N 5.275 119.866 114.554 0.062 0.000 2.971 214 T HA 0.594 4.818 4.350 -0.210 0.000 0.304 214 T C -1.208 173.578 174.700 0.143 0.000 1.038 214 T CA -0.451 61.726 62.100 0.128 0.000 1.007 214 T CB 1.407 70.381 68.868 0.176 0.000 1.055 214 T HN 0.296 nan 8.240 nan 0.000 0.451 215 L N 3.477 124.743 121.223 0.071 0.000 2.333 215 L HA 0.771 4.985 4.340 -0.210 0.000 0.280 215 L C 0.303 177.204 176.870 0.051 0.000 1.004 215 L CA -0.905 53.934 54.840 -0.002 0.000 0.820 215 L CB 1.920 43.947 42.059 -0.055 0.000 1.247 215 L HN 0.769 nan 8.230 nan 0.000 0.416 216 T N -2.291 112.292 114.554 0.047 0.000 2.900 216 T HA 0.547 4.772 4.350 -0.210 0.000 0.295 216 T C -1.234 173.492 174.700 0.044 0.000 1.044 216 T CA -0.672 61.500 62.100 0.120 0.000 0.995 216 T CB 1.402 70.398 68.868 0.214 0.000 1.072 216 T HN 0.378 nan 8.240 nan 0.000 0.473 217 W N 1.334 122.743 121.300 0.181 0.000 2.390 217 W HA 0.612 5.146 4.660 -0.210 0.000 0.312 217 W C 0.576 177.234 176.519 0.232 0.000 1.123 217 W CA -0.395 57.071 57.345 0.202 0.000 1.202 217 W CB 1.576 31.141 29.460 0.175 0.000 1.251 217 W HN 0.728 nan 8.180 nan 0.000 0.511 218 Q N 1.485 121.588 119.800 0.504 0.000 2.418 218 Q HA 0.760 4.974 4.340 -0.210 0.000 0.276 218 Q C -1.676 174.464 176.000 0.233 0.000 1.081 218 Q CA -1.306 54.698 55.803 0.334 0.000 0.864 218 Q CB 2.314 31.247 28.738 0.326 0.000 1.384 218 Q HN 0.368 nan 8.270 nan 0.000 0.467 219 L N 1.585 122.851 121.223 0.073 0.000 2.666 219 L HA 0.319 4.533 4.340 -0.210 0.000 0.258 219 L C -1.393 175.443 176.870 -0.056 0.000 0.991 219 L CA 0.349 55.126 54.840 -0.106 0.000 0.916 219 L CB 0.395 42.224 42.059 -0.383 0.000 1.199 219 L HN 0.885 nan 8.230 nan 0.000 0.439 220 N N 3.599 122.296 118.700 -0.006 0.000 2.747 220 N HA -0.183 4.431 4.740 -0.210 0.000 0.249 220 N C 0.760 176.272 175.510 0.002 0.000 1.107 220 N CA 0.772 53.819 53.050 -0.006 0.000 0.707 220 N CB -0.962 37.492 38.487 -0.054 0.000 1.054 220 N HN 1.338 nan 8.380 nan 0.000 0.555 221 G N -0.013 108.800 108.800 0.022 0.000 2.167 221 G HA2 -0.209 3.625 3.960 -0.210 0.000 0.194 221 G HA3 -0.209 3.625 3.960 -0.210 0.000 0.194 221 G C -0.648 174.256 174.900 0.006 0.000 1.027 221 G CA 0.160 45.267 45.100 0.012 0.000 0.717 221 G HN 0.653 nan 8.290 nan 0.000 0.501 222 E N 0.056 120.267 120.200 0.018 0.000 2.397 222 E HA 0.349 4.573 4.350 -0.210 0.000 0.293 222 E C -0.605 176.029 176.600 0.056 0.000 0.930 222 E CA -0.988 55.426 56.400 0.023 0.000 0.793 222 E CB 1.251 30.958 29.700 0.013 0.000 1.259 222 E HN 0.389 nan 8.360 nan 0.000 0.406 223 E N 2.005 122.242 120.200 0.062 0.000 2.404 223 E HA 0.175 4.399 4.350 -0.210 0.000 0.261 223 E C -0.114 176.554 176.600 0.114 0.000 1.074 223 E CA -0.313 56.152 56.400 0.108 0.000 0.917 223 E CB 0.869 30.621 29.700 0.087 0.000 0.965 223 E HN 0.328 nan 8.360 nan 0.000 0.433 224 L N 2.790 124.110 121.223 0.162 0.000 3.100 224 L HA 0.157 4.371 4.340 -0.210 0.000 0.259 224 L C 0.862 177.808 176.870 0.127 0.000 1.316 224 L CA 0.054 54.980 54.840 0.143 0.000 0.992 224 L CB -0.001 42.168 42.059 0.184 0.000 1.390 224 L HN 0.538 nan 8.230 nan 0.000 0.550 225 I N -0.042 120.588 120.570 0.101 0.000 2.300 225 I HA -0.335 3.709 4.170 -0.210 0.000 0.252 225 I C 2.194 178.347 176.117 0.061 0.000 1.119 225 I CA 1.669 63.017 61.300 0.080 0.000 1.384 225 I CB -0.215 37.815 38.000 0.049 0.000 1.062 225 I HN 0.514 nan 8.210 nan 0.000 0.426 226 Q N -0.053 119.779 119.800 0.053 0.000 2.033 226 Q HA -0.086 4.128 4.340 -0.210 0.000 0.196 226 Q C 1.131 177.153 176.000 0.035 0.000 0.970 226 Q CA 1.497 57.322 55.803 0.036 0.000 0.828 226 Q CB -0.210 28.547 28.738 0.031 0.000 0.895 226 Q HN 0.509 nan 8.270 nan 0.000 0.440 227 D N -0.504 119.923 120.400 0.045 0.000 2.370 227 D HA 0.114 4.628 4.640 -0.210 0.000 0.230 227 D C 0.005 176.323 176.300 0.030 0.000 1.143 227 D CA 0.148 54.167 54.000 0.031 0.000 0.834 227 D CB 0.177 40.997 40.800 0.034 0.000 0.944 227 D HN 0.166 nan 8.370 nan 0.000 0.504 228 M N 0.385 120.019 119.600 0.056 0.000 2.531 228 M HA 0.348 4.703 4.480 -0.210 0.000 0.262 228 M C -0.459 175.879 176.300 0.064 0.000 1.168 228 M CA -0.518 54.833 55.300 0.083 0.000 0.926 228 M CB 1.633 34.314 32.600 0.136 0.000 1.445 228 M HN -0.168 nan 8.290 nan 0.000 0.531 229 E N 1.753 122.011 120.200 0.096 0.000 2.539 229 E HA 0.344 4.568 4.350 -0.210 0.000 0.332 229 E C -2.055 174.564 176.600 0.031 0.000 0.910 229 E CA -0.263 56.179 56.400 0.071 0.000 0.785 229 E CB 1.098 30.865 29.700 0.112 0.000 1.406 229 E HN 0.593 nan 8.360 nan 0.000 0.391 230 L N 1.326 122.463 121.223 -0.143 0.000 2.304 230 L HA 0.893 5.107 4.340 -0.210 0.000 0.268 230 L C -0.373 176.122 176.870 -0.625 0.000 1.010 230 L CA -1.110 53.502 54.840 -0.379 0.000 0.813 230 L CB 1.371 43.313 42.059 -0.195 0.000 1.315 230 L HN 0.187 nan 8.230 nan 0.000 0.445 231 V N -2.320 117.080 119.914 -0.857 0.000 2.555 231 V HA 0.506 4.500 4.120 -0.210 0.000 0.302 231 V C -0.153 175.721 176.094 -0.366 0.000 1.038 231 V CA -0.674 61.232 62.300 -0.657 0.000 0.887 231 V CB 1.328 32.613 31.823 -0.897 0.000 0.991 231 V HN 0.885 nan 8.190 nan 0.000 0.434 232 E N 2.493 122.562 120.200 -0.218 0.000 2.608 232 E HA 0.047 4.271 4.350 -0.210 0.000 0.259 232 E C 0.327 176.880 176.600 -0.078 0.000 0.951 232 E CA 0.471 56.799 56.400 -0.120 0.000 0.945 232 E CB 0.264 29.916 29.700 -0.081 0.000 0.916 232 E HN 0.867 nan 8.360 nan 0.000 0.477 233 T N 4.151 118.692 114.554 -0.021 0.000 2.923 233 T HA -0.042 4.182 4.350 -0.210 0.000 0.309 233 T C 0.337 175.101 174.700 0.107 0.000 1.059 233 T CA 0.502 62.644 62.100 0.071 0.000 1.133 233 T CB 0.103 69.019 68.868 0.080 0.000 1.053 233 T HN 0.444 nan 8.240 nan 0.000 0.530 234 R N 1.700 122.312 120.500 0.187 0.000 2.795 234 R HA 0.570 4.784 4.340 -0.210 0.000 0.275 234 R C -3.453 172.983 176.300 0.227 0.000 0.981 234 R CA -2.659 53.555 56.100 0.190 0.000 0.917 234 R CB 0.983 31.344 30.300 0.101 0.000 1.202 234 R HN 0.252 nan 8.270 nan 0.000 0.469 235 P HA 0.102 nan 4.420 nan 0.000 0.271 235 P C -0.316 176.898 177.300 -0.144 0.000 1.220 235 P CA -0.119 62.866 63.100 -0.192 0.000 0.768 235 P CB 1.249 32.901 31.700 -0.081 0.000 0.848 236 A N 3.202 125.887 122.820 -0.224 0.000 2.460 236 A HA 0.487 4.681 4.320 -0.210 0.000 0.258 236 A C 1.481 179.009 177.584 -0.093 0.000 1.300 236 A CA 0.394 52.368 52.037 -0.105 0.000 0.913 236 A CB -1.169 17.778 19.000 -0.088 0.000 1.031 236 A HN 0.677 nan 8.150 nan 0.000 0.512 237 G N 0.627 109.358 108.800 -0.114 0.000 2.159 237 G HA2 -0.255 3.579 3.960 -0.210 0.000 0.256 237 G HA3 -0.255 3.579 3.960 -0.210 0.000 0.256 237 G C 0.050 174.906 174.900 -0.073 0.000 0.977 237 G CA 0.663 45.718 45.100 -0.075 0.000 0.652 237 G HN 0.980 nan 8.290 nan 0.000 0.531 238 D N -1.540 118.800 120.400 -0.099 0.000 2.712 238 D HA 0.428 4.942 4.640 -0.210 0.000 0.300 238 D C 1.323 177.573 176.300 -0.083 0.000 1.521 238 D CA 0.318 54.274 54.000 -0.073 0.000 0.790 238 D CB -0.389 40.379 40.800 -0.054 0.000 1.155 238 D HN 1.483 nan 8.370 nan 0.000 0.456 239 G N 0.522 109.250 108.800 -0.121 0.000 2.160 239 G HA2 -0.231 3.603 3.960 -0.210 0.000 0.251 239 G HA3 -0.231 3.603 3.960 -0.210 0.000 0.251 239 G C 0.344 175.153 174.900 -0.152 0.000 1.008 239 G CA 0.821 45.855 45.100 -0.111 0.000 0.724 239 G HN 1.013 nan 8.290 nan 0.000 0.514 240 T N -2.473 111.898 114.554 -0.306 0.000 2.916 240 T HA 0.827 5.051 4.350 -0.210 0.000 0.292 240 T C -0.266 174.030 174.700 -0.674 0.000 1.064 240 T CA -0.975 60.950 62.100 -0.291 0.000 1.011 240 T CB 2.286 71.093 68.868 -0.102 0.000 1.152 240 T HN 0.439 nan 8.240 nan 0.000 0.510 241 F N 0.567 120.256 119.950 -0.434 0.000 2.594 241 F HA 0.728 5.129 4.527 -0.210 0.000 0.335 241 F C 0.349 175.619 175.800 -0.882 0.000 1.058 241 F CA -0.796 56.839 58.000 -0.608 0.000 0.981 241 F CB 1.944 40.573 39.000 -0.619 0.000 1.289 241 F HN 0.888 nan 8.300 nan 0.000 0.490 242 Q N 0.717 120.402 119.800 -0.192 0.000 2.435 242 Q HA 0.583 4.797 4.340 -0.210 0.000 0.282 242 Q C -1.951 174.232 176.000 0.305 0.000 1.020 242 Q CA -1.222 54.665 55.803 0.140 0.000 0.820 242 Q CB 3.280 32.169 28.738 0.251 0.000 1.436 242 Q HN 0.685 nan 8.270 nan 0.000 0.395 243 K N 1.708 122.350 120.400 0.404 0.000 2.508 243 K HA 0.565 4.760 4.320 -0.210 0.000 0.260 243 K C -1.815 174.848 176.600 0.104 0.000 0.949 243 K CA -0.609 55.779 56.287 0.169 0.000 0.834 243 K CB 2.002 34.604 32.500 0.171 0.000 1.365 243 K HN 0.809 nan 8.250 nan 0.000 0.437 244 W N 1.492 122.666 121.300 -0.210 0.000 2.936 244 W HA 0.798 5.333 4.660 -0.208 0.000 0.338 244 W C -1.943 174.418 176.519 -0.263 0.000 1.121 244 W CA -1.071 55.998 57.345 -0.461 0.000 1.209 244 W CB 1.468 30.166 29.460 -1.271 0.000 1.420 244 W HN 0.668 nan 8.180 nan 0.000 0.516 245 A N 2.772 125.770 122.820 0.296 0.000 2.359 245 A HA 0.665 4.859 4.320 -0.210 0.000 0.303 245 A C -0.575 177.370 177.584 0.601 0.000 1.066 245 A CA -0.472 51.791 52.037 0.376 0.000 0.730 245 A CB 1.541 20.675 19.000 0.223 0.000 1.211 245 A HN 0.783 nan 8.150 nan 0.000 0.439 246 S N 0.830 116.841 115.700 0.519 0.000 2.664 246 S HA 0.877 5.221 4.470 -0.210 0.000 0.304 246 S C -0.699 173.885 174.600 -0.028 0.000 1.099 246 S CA -0.654 57.666 58.200 0.201 0.000 1.003 246 S CB 1.695 64.927 63.200 0.054 0.000 1.092 246 S HN 1.910 nan 8.310 nan 0.000 0.525 247 V N 0.815 120.503 119.914 -0.377 0.000 3.012 247 V HA 0.608 4.602 4.120 -0.210 0.000 0.307 247 V C -1.580 174.240 176.094 -0.457 0.000 1.166 247 V CA -0.720 61.331 62.300 -0.416 0.000 0.974 247 V CB 2.311 33.766 31.823 -0.612 0.000 1.040 247 V HN 0.955 nan 8.190 nan 0.000 0.428 248 V N 6.413 126.128 119.914 -0.332 0.000 2.318 248 V HA 0.544 4.538 4.120 -0.210 0.000 0.271 248 V C 0.081 175.944 176.094 -0.385 0.000 1.030 248 V CA -0.229 61.880 62.300 -0.319 0.000 0.844 248 V CB 1.097 32.806 31.823 -0.190 0.000 1.015 248 V HN 0.861 nan 8.190 nan 0.000 0.460 249 V N 3.875 123.477 119.914 -0.520 0.000 2.881 249 V HA 0.811 4.805 4.120 -0.210 0.000 0.316 249 V C -2.595 173.309 176.094 -0.316 0.000 1.070 249 V CA -2.678 59.273 62.300 -0.581 0.000 0.976 249 V CB 2.268 33.416 31.823 -1.126 0.000 1.038 249 V HN 0.625 nan 8.190 nan 0.000 0.446 250 P HA 0.252 nan 4.420 nan 0.000 0.286 250 P C -0.394 176.879 177.300 -0.046 0.000 1.269 250 P CA -0.398 62.660 63.100 -0.070 0.000 0.787 250 P CB 1.298 33.004 31.700 0.009 0.000 0.920 251 L N 3.672 124.869 121.223 -0.044 0.000 2.593 251 L HA 0.144 4.359 4.340 -0.210 0.000 0.287 251 L C 1.590 178.485 176.870 0.041 0.000 1.243 251 L CA 2.498 57.333 54.840 -0.007 0.000 0.890 251 L CB -1.067 40.994 42.059 0.003 0.000 1.134 251 L HN 0.883 nan 8.230 nan 0.000 0.502 252 G N 3.266 112.104 108.800 0.063 0.000 2.320 252 G HA2 -0.330 3.505 3.960 -0.210 0.000 0.242 252 G HA3 -0.330 3.505 3.960 -0.210 0.000 0.242 252 G C 0.875 175.846 174.900 0.119 0.000 1.033 252 G CA 0.501 45.654 45.100 0.088 0.000 0.620 252 G HN 0.606 nan 8.290 nan 0.000 0.517 253 K N 1.027 121.523 120.400 0.161 0.000 2.726 253 K HA 0.226 4.420 4.320 -0.210 0.000 0.209 253 K C 1.576 178.375 176.600 0.333 0.000 1.082 253 K CA 0.420 56.901 56.287 0.324 0.000 1.081 253 K CB 0.402 33.163 32.500 0.436 0.000 0.830 253 K HN 0.633 nan 8.250 nan 0.000 0.470 254 E N 0.637 120.918 120.200 0.136 0.000 2.385 254 E HA -0.186 4.038 4.350 -0.210 0.000 0.194 254 E C 1.218 177.936 176.600 0.197 0.000 1.013 254 E CA 0.475 56.927 56.400 0.087 0.000 0.866 254 E CB 0.075 29.695 29.700 -0.133 0.000 0.832 254 E HN 0.414 nan 8.360 nan 0.000 0.500 255 Q N 0.188 120.034 119.800 0.076 0.000 2.234 255 Q HA -0.167 4.047 4.340 -0.210 0.000 0.206 255 Q C 0.939 176.913 176.000 -0.043 0.000 0.980 255 Q CA 1.424 57.204 55.803 -0.038 0.000 0.869 255 Q CB -0.608 27.944 28.738 -0.311 0.000 0.912 255 Q HN 0.337 nan 8.270 nan 0.000 0.436 256 Y N -0.912 119.533 120.300 0.241 0.000 2.500 256 Y HA 0.176 4.600 4.550 -0.210 0.000 0.270 256 Y C -0.006 175.947 175.900 0.088 0.000 1.134 256 Y CA -0.549 57.629 58.100 0.129 0.000 1.293 256 Y CB 0.220 38.701 38.460 0.036 0.000 1.063 256 Y HN 0.021 nan 8.280 nan 0.000 0.534 257 Y N 0.572 121.030 120.300 0.263 0.000 2.308 257 Y HA 0.449 4.873 4.550 -0.210 0.000 0.329 257 Y C 0.649 176.790 175.900 0.402 0.000 1.111 257 Y CA -1.304 56.976 58.100 0.299 0.000 1.179 257 Y CB 1.034 39.601 38.460 0.177 0.000 1.201 257 Y HN -0.164 nan 8.280 nan 0.000 0.483 258 T N -0.693 114.169 114.554 0.513 0.000 2.893 258 T HA 0.511 4.735 4.350 -0.210 0.000 0.291 258 T C -0.895 173.767 174.700 -0.063 0.000 1.028 258 T CA -0.914 61.319 62.100 0.222 0.000 0.995 258 T CB 1.294 70.188 68.868 0.044 0.000 1.051 258 T HN 0.779 nan 8.240 nan 0.000 0.470 259 c N 3.258 121.496 118.600 -0.604 0.000 2.376 259 c HA 0.693 5.137 4.570 -0.210 0.000 0.335 259 c C -0.721 172.847 174.090 -0.869 0.000 1.229 259 c CA -0.322 55.401 56.329 -1.009 0.000 1.867 259 c CB -0.278 41.356 42.510 -1.459 0.000 2.319 259 c HN 1.009 nan 8.230 nan 0.000 0.515 260 H N 3.773 122.594 119.070 -0.414 0.000 2.689 260 H HA 0.509 4.939 4.556 -0.210 0.000 0.346 260 H C -1.018 173.999 175.328 -0.518 0.000 1.037 260 H CA -0.267 55.526 56.048 -0.424 0.000 1.234 260 H CB 1.885 31.426 29.762 -0.369 0.000 1.572 260 H HN 0.537 nan 8.280 nan 0.000 0.524 261 V N 4.511 124.152 119.914 -0.455 0.000 2.448 261 V HA 0.241 4.236 4.120 -0.210 0.000 0.295 261 V C -0.913 174.913 176.094 -0.446 0.000 1.025 261 V CA -0.773 61.305 62.300 -0.371 0.000 0.859 261 V CB 0.986 32.666 31.823 -0.238 0.000 0.988 261 V HN 0.567 nan 8.190 nan 0.000 0.431 262 Y N 3.761 124.035 120.300 -0.044 0.000 2.328 262 Y HA 0.770 5.195 4.550 -0.210 0.000 0.336 262 Y C -0.023 175.876 175.900 -0.002 0.000 0.960 262 Y CA -0.466 57.620 58.100 -0.022 0.000 1.134 262 Y CB 1.624 40.065 38.460 -0.033 0.000 1.166 262 Y HN 0.828 nan 8.280 nan 0.000 0.464 263 H N -0.151 118.931 119.070 0.020 0.000 3.042 263 H HA 0.243 4.673 4.556 -0.210 0.000 0.346 263 H C 0.258 175.588 175.328 0.003 0.000 1.294 263 H CA -0.625 55.397 56.048 -0.045 0.000 1.141 263 H CB 1.599 31.268 29.762 -0.155 0.000 1.872 263 H HN 0.663 nan 8.280 nan 0.000 0.541 264 Q N 1.768 121.139 119.800 -0.715 0.000 2.112 264 Q HA -0.067 4.147 4.340 -0.210 0.000 0.206 264 Q C 1.490 177.438 176.000 -0.087 0.000 0.987 264 Q CA 1.679 57.272 55.803 -0.349 0.000 0.858 264 Q CB -0.109 28.412 28.738 -0.363 0.000 0.905 264 Q HN 0.790 nan 8.270 nan 0.000 0.420 265 G N -0.327 108.534 108.800 0.101 0.000 3.124 265 G HA2 0.126 3.960 3.960 -0.210 0.000 0.212 265 G HA3 0.126 3.960 3.960 -0.210 0.000 0.212 265 G C 0.140 175.138 174.900 0.163 0.000 1.181 265 G CA -0.092 45.136 45.100 0.213 0.000 0.803 265 G HN 0.100 nan 8.290 nan 0.000 0.529 266 L N 0.831 122.129 121.223 0.125 0.000 2.387 266 L HA 0.261 4.475 4.340 -0.210 0.000 0.259 266 L C -1.549 175.354 176.870 0.055 0.000 1.050 266 L CA -1.746 53.143 54.840 0.081 0.000 0.922 266 L CB 2.082 44.184 42.059 0.071 0.000 1.280 266 L HN -0.088 nan 8.230 nan 0.000 0.449 267 P HA -0.189 nan 4.420 nan 0.000 0.218 267 P C -0.335 176.988 177.300 0.039 0.000 1.152 267 P CA 1.428 64.550 63.100 0.037 0.000 0.857 267 P CB 0.240 31.959 31.700 0.032 0.000 0.787 268 E N -1.564 118.657 120.200 0.036 0.000 2.272 268 E HA 0.474 4.699 4.350 -0.210 0.000 0.269 268 E C -2.918 173.691 176.600 0.014 0.000 0.877 268 E CA -2.988 53.432 56.400 0.034 0.000 0.755 268 E CB 1.071 30.787 29.700 0.027 0.000 1.192 268 E HN -0.104 nan 8.360 nan 0.000 0.422 269 P HA -0.009 nan 4.420 nan 0.000 0.269 269 P C -0.599 176.633 177.300 -0.114 0.000 1.217 269 P CA -0.033 62.996 63.100 -0.120 0.000 0.783 269 P CB 0.514 32.058 31.700 -0.260 0.000 0.898 270 L N 1.238 122.358 121.223 -0.172 0.000 2.375 270 L HA 0.418 4.632 4.340 -0.210 0.000 0.271 270 L C 0.302 177.052 176.870 -0.200 0.000 1.107 270 L CA 0.035 54.791 54.840 -0.141 0.000 0.806 270 L CB 0.800 42.779 42.059 -0.134 0.000 1.146 270 L HN 0.316 nan 8.230 nan 0.000 0.447 271 T N 3.872 118.320 114.554 -0.176 0.000 2.890 271 T HA 0.680 4.904 4.350 -0.210 0.000 0.295 271 T C -0.844 173.735 174.700 -0.202 0.000 0.993 271 T CA -0.546 61.380 62.100 -0.291 0.000 0.979 271 T CB 1.327 70.082 68.868 -0.189 0.000 0.967 271 T HN 0.234 nan 8.240 nan 0.000 0.441 272 L N 1.537 122.615 121.223 -0.241 0.000 2.409 272 L HA 0.735 4.949 4.340 -0.210 0.000 0.262 272 L C 0.730 177.579 176.870 -0.034 0.000 0.992 272 L CA -1.065 53.718 54.840 -0.095 0.000 0.817 272 L CB 1.577 43.608 42.059 -0.046 0.000 1.350 272 L HN 0.555 nan 8.230 nan 0.000 0.411 273 R N -0.132 120.437 120.500 0.116 0.000 2.107 273 R HA 0.532 4.746 4.340 -0.210 0.000 0.195 273 R C -0.614 175.965 176.300 0.466 0.000 1.214 273 R CA -0.154 56.111 56.100 0.275 0.000 1.129 273 R CB 0.305 30.737 30.300 0.221 0.000 1.045 273 R HN 0.546 nan 8.270 nan 0.000 0.489 274 W N 0.994 122.372 121.300 0.130 0.000 3.338 274 W HA 0.208 4.742 4.660 -0.210 0.000 0.299 274 W C -1.863 174.689 176.519 0.056 0.000 1.226 274 W CA -1.218 56.200 57.345 0.121 0.000 1.183 274 W CB 1.126 30.658 29.460 0.120 0.000 1.360 274 W HN 0.157 nan 8.180 nan 0.000 0.569 275 E N 5.303 125.198 120.200 -0.509 0.000 2.069 275 E HA 0.311 4.535 4.350 -0.210 0.000 0.254 275 E C -1.766 174.007 176.600 -1.379 0.000 1.088 275 E CA -1.452 54.547 56.400 -0.669 0.000 1.017 275 E CB 0.321 29.852 29.700 -0.282 0.000 1.226 275 E HN 0.036 nan 8.360 nan 0.000 0.458 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.275 63.100 -1.375 0.000 0.800 276 P CB 0.000 31.283 31.700 -0.696 0.000 0.726