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 1ghr_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGVCYGMSAN NLPAASTVVS MFKSNGIKSM RLYAPNQAAL QAVGGTGINV DATA SEQUENCE VVGAPNDVLS NLAASPAAAA SWVKSNIQAY PKVSFRYVCV GNEVAGGATR DATA SEQUENCE NLVPAMKNVH GALVAAGLGH IKVTTSVSQA ILGVFSPPSA GSFTGEAAAF DATA SEQUENCE MGPVVQFLAR TNAPLMANIY PYLAWAYNPS AMDMGYALFN ASGTVVRDGA DATA SEQUENCE YGYQNLFDTT VDAFYTAMGK HGGSSVKLVV SESGWPSGGG TAATPANARF DATA SEQUENCE YNQHLINHVG RGTPRHPGAI ETYIFAMFNE NQKDSGVEQN WGLFYPNMQH DATA SEQUENCE VYPINF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.038 176.117 -0.132 0.000 1.063 1 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 1 I CB 0.000 38.016 38.000 0.026 0.000 1.214 2 G N -0.266 108.356 108.800 -0.297 0.000 2.509 2 G HA2 0.687 nan 3.960 nan 0.000 0.328 2 G HA3 0.687 nan 3.960 nan 0.000 0.328 2 G C -2.488 172.404 174.900 -0.013 0.000 1.194 2 G CA -1.953 42.922 45.100 -0.374 0.000 0.967 2 G HN 0.005 8.134 8.290 -0.268 0.000 0.488 3 V N -1.032 119.020 119.914 0.231 0.000 2.808 3 V HA 0.498 nan 4.120 nan 0.000 0.308 3 V C -1.158 175.209 176.094 0.454 0.000 1.099 3 V CA -1.044 61.411 62.300 0.258 0.000 0.920 3 V CB 4.535 36.328 31.823 -0.049 0.000 1.014 3 V HN -0.278 8.140 8.190 0.381 0.000 0.425 4 C N 7.011 126.564 119.300 0.420 0.000 2.464 4 C HA 0.338 nan 4.460 nan 0.000 0.370 4 C C -0.505 174.758 174.990 0.456 0.000 1.267 4 C CA -0.558 58.757 59.018 0.495 0.000 1.781 4 C CB -1.445 26.706 27.740 0.686 0.000 2.431 4 C HN 0.961 9.302 8.230 0.351 0.100 0.556 5 Y N 8.645 129.158 120.300 0.356 0.000 2.632 5 Y HA 0.012 nan 4.550 nan 0.000 0.336 5 Y C -1.493 174.605 175.900 0.330 0.000 1.237 5 Y CA -2.837 55.447 58.100 0.307 0.000 1.595 5 Y CB -1.072 37.528 38.460 0.232 0.000 1.508 5 Y HN 0.227 8.855 8.280 0.580 0.000 0.480 6 G N 3.417 112.480 108.800 0.439 0.000 2.415 6 G HA2 0.165 nan 3.960 nan 0.000 0.269 6 G HA3 0.165 nan 3.960 nan 0.000 0.269 6 G C -1.270 173.771 174.900 0.235 0.000 1.209 6 G CA -0.615 44.630 45.100 0.242 0.000 0.835 6 G HN -0.726 7.759 8.290 0.325 0.000 0.534 7 M N 0.835 120.499 119.600 0.107 0.000 2.809 7 M HA 0.140 nan 4.480 nan 0.000 0.388 7 M C -0.079 176.257 176.300 0.060 0.000 1.248 7 M CA -1.085 54.263 55.300 0.080 0.000 0.885 7 M CB 0.192 32.772 32.600 -0.033 0.000 1.386 7 M HN 0.065 8.389 8.290 0.058 0.000 0.509 8 S N 4.429 120.175 115.700 0.077 0.000 3.812 8 S HA 0.142 nan 4.470 nan 0.000 0.195 8 S C -1.782 172.863 174.600 0.074 0.000 1.460 8 S CA 0.053 58.291 58.200 0.063 0.000 1.052 8 S CB -1.695 61.543 63.200 0.063 0.000 1.385 8 S HN 0.279 9.021 8.310 0.103 -0.371 0.490 9 A N 0.921 123.776 122.820 0.059 0.000 2.606 9 A HA 0.432 nan 4.320 nan 0.000 0.293 9 A C -1.553 176.045 177.584 0.022 0.000 1.082 9 A CA -0.259 51.807 52.037 0.049 0.000 0.685 9 A CB 2.954 21.988 19.000 0.056 0.000 1.284 9 A HN -0.319 7.800 8.150 0.048 0.060 0.408 10 N N -0.780 117.929 118.700 0.015 0.000 2.230 10 N HA -0.032 nan 4.740 nan 0.000 0.202 10 N C -0.311 175.192 175.510 -0.011 0.000 1.119 10 N CA 0.228 53.280 53.050 0.004 0.000 0.851 10 N CB 0.169 38.661 38.487 0.008 0.000 0.990 10 N HN 0.502 9.260 8.380 0.023 -0.364 0.497 11 N N -1.979 116.706 118.700 -0.026 0.000 2.547 11 N HA 0.039 nan 4.740 nan 0.000 0.285 11 N C -1.287 174.156 175.510 -0.111 0.000 1.600 11 N CA -0.186 52.835 53.050 -0.049 0.000 0.872 11 N CB -0.659 37.811 38.487 -0.029 0.000 1.412 11 N HN 0.166 8.475 8.380 -0.022 0.058 0.489 12 L N -0.058 121.077 121.223 -0.146 0.000 2.439 12 L HA 0.463 nan 4.340 nan 0.000 0.259 12 L C -1.158 175.583 176.870 -0.215 0.000 1.129 12 L CA -2.117 52.539 54.840 -0.306 0.000 0.803 12 L CB -0.559 41.313 42.059 -0.312 0.000 1.161 12 L HN -0.453 7.721 8.230 -0.092 0.000 0.462 13 P HA -0.029 nan 4.420 nan 0.000 0.271 13 P C -1.626 175.648 177.300 -0.044 0.000 1.238 13 P CA -0.331 62.692 63.100 -0.129 0.000 0.794 13 P CB 0.340 31.967 31.700 -0.122 0.000 0.959 14 A N -0.667 122.145 122.820 -0.013 0.000 2.386 14 A HA -0.051 nan 4.320 nan 0.000 0.248 14 A C 1.219 178.837 177.584 0.057 0.000 1.082 14 A CA -0.593 51.455 52.037 0.018 0.000 0.789 14 A CB 1.090 20.094 19.000 0.008 0.000 1.025 14 A HN 0.136 8.272 8.150 -0.022 0.000 0.490 15 A N 1.776 124.648 122.820 0.088 0.000 1.917 15 A HA -0.301 nan 4.320 nan 0.000 0.219 15 A C 2.107 179.729 177.584 0.063 0.000 1.182 15 A CA 3.138 55.258 52.037 0.137 0.000 0.633 15 A CB -0.814 18.248 19.000 0.105 0.000 0.819 15 A HN 0.643 8.834 8.150 0.067 0.000 0.448 16 S N -3.923 111.793 115.700 0.027 0.000 2.368 16 S HA -0.320 nan 4.470 nan 0.000 0.225 16 S C 2.358 176.955 174.600 -0.004 0.000 1.030 16 S CA 2.976 61.177 58.200 0.003 0.000 0.999 16 S CB -0.588 62.612 63.200 0.000 0.000 0.844 16 S HN 0.104 8.426 8.310 0.028 0.005 0.459 17 T N 5.728 120.282 114.554 0.001 0.000 2.777 17 T HA -0.140 nan 4.350 nan 0.000 0.266 17 T C 2.069 176.763 174.700 -0.010 0.000 1.040 17 T CA 3.835 65.930 62.100 -0.009 0.000 1.141 17 T CB -0.348 68.512 68.868 -0.012 0.000 0.868 17 T HN -0.660 7.477 8.240 0.010 0.109 0.444 18 V N 1.824 121.746 119.914 0.013 0.000 2.332 18 V HA -0.337 nan 4.120 nan 0.000 0.248 18 V C 1.597 177.707 176.094 0.026 0.000 1.055 18 V CA 4.656 66.961 62.300 0.009 0.000 1.038 18 V CB -1.041 30.734 31.823 -0.080 0.000 0.651 18 V HN -0.087 8.121 8.190 0.030 0.000 0.450 19 V N -0.946 118.943 119.914 -0.042 0.000 2.490 19 V HA -0.432 nan 4.120 nan 0.000 0.250 19 V C 1.964 178.064 176.094 0.010 0.000 1.061 19 V CA 4.283 66.541 62.300 -0.069 0.000 1.064 19 V CB -1.277 30.484 31.823 -0.104 0.000 0.670 19 V HN 0.061 8.218 8.190 -0.037 0.011 0.461 20 S N 0.061 115.758 115.700 -0.005 0.000 2.406 20 S HA -0.207 nan 4.470 nan 0.000 0.228 20 S C 2.042 176.620 174.600 -0.035 0.000 1.020 20 S CA 3.924 62.114 58.200 -0.016 0.000 0.965 20 S CB -0.392 62.793 63.200 -0.025 0.000 0.798 20 S HN -0.534 7.679 8.310 -0.015 0.088 0.488 21 M N 1.908 121.466 119.600 -0.071 0.000 2.117 21 M HA -0.400 nan 4.480 nan 0.000 0.262 21 M C 2.242 178.403 176.300 -0.232 0.000 1.065 21 M CA 4.206 59.377 55.300 -0.215 0.000 1.114 21 M CB -0.006 32.351 32.600 -0.404 0.000 1.361 21 M HN -0.401 7.776 8.290 -0.050 0.083 0.408 22 F N -0.960 118.824 119.950 -0.277 0.000 2.075 22 F HA -0.470 nan 4.527 nan 0.000 0.297 22 F C 1.887 177.570 175.800 -0.195 0.000 1.113 22 F CA 4.462 62.304 58.000 -0.264 0.000 1.218 22 F CB -0.763 38.106 39.000 -0.218 0.000 0.984 22 F HN -0.230 8.223 8.300 0.255 0.000 0.472 23 K N -1.296 119.138 120.400 0.055 0.000 2.020 23 K HA -0.438 nan 4.320 nan 0.000 0.212 23 K C 3.121 179.708 176.600 -0.022 0.000 1.050 23 K CA 3.422 59.713 56.287 0.007 0.000 0.929 23 K CB -0.260 32.242 32.500 0.004 0.000 0.714 23 K HN -0.339 7.969 8.250 0.097 0.000 0.443 24 S N -1.016 114.664 115.700 -0.033 0.000 2.406 24 S HA -0.171 nan 4.470 nan 0.000 0.228 24 S C 1.530 176.126 174.600 -0.006 0.000 1.020 24 S CA 2.644 60.834 58.200 -0.016 0.000 0.965 24 S CB -0.100 63.095 63.200 -0.009 0.000 0.798 24 S HN 0.082 8.367 8.310 -0.042 0.000 0.488 25 N N -0.053 118.609 118.700 -0.063 0.000 2.467 25 N HA 0.054 nan 4.740 nan 0.000 0.184 25 N C -0.647 174.832 175.510 -0.053 0.000 1.106 25 N CA 0.895 53.927 53.050 -0.031 0.000 0.892 25 N CB 0.546 38.925 38.487 -0.180 0.000 0.969 25 N HN -0.543 7.760 8.380 -0.129 0.000 0.454 26 G N -1.936 106.816 108.800 -0.081 0.000 2.182 26 G HA2 -0.382 nan 3.960 nan 0.000 0.248 26 G HA3 -0.382 nan 3.960 nan 0.000 0.248 26 G C -0.790 174.045 174.900 -0.108 0.000 1.042 26 G CA 0.280 45.354 45.100 -0.043 0.000 0.775 26 G HN -0.626 7.436 8.290 -0.074 0.183 0.501 27 I N -0.600 119.822 120.570 -0.246 0.000 2.281 27 I HA -0.168 nan 4.170 nan 0.000 0.293 27 I C 0.176 176.286 176.117 -0.011 0.000 1.085 27 I CA -0.119 61.014 61.300 -0.278 0.000 1.257 27 I CB -0.680 36.928 38.000 -0.653 0.000 1.430 27 I HN 0.072 8.028 8.210 -0.247 0.106 0.489 28 K N 6.493 126.888 120.400 -0.008 0.000 2.211 28 K HA -0.211 nan 4.320 nan 0.000 0.203 28 K C -0.042 176.587 176.600 0.048 0.000 1.050 28 K CA 2.616 58.915 56.287 0.019 0.000 0.945 28 K CB 0.454 32.952 32.500 -0.004 0.000 0.732 28 K HN 0.227 8.456 8.250 -0.035 0.000 0.451 29 S N -3.513 112.227 115.700 0.068 0.000 2.599 29 S HA 0.770 nan 4.470 nan 0.000 0.287 29 S C -2.125 172.658 174.600 0.304 0.000 1.105 29 S CA -1.180 57.098 58.200 0.131 0.000 0.899 29 S CB 3.121 66.350 63.200 0.048 0.000 1.100 29 S HN -0.696 7.631 8.310 0.028 0.000 0.482 30 M N 1.353 121.146 119.600 0.322 0.000 2.386 30 M HA 0.451 nan 4.480 nan 0.000 0.293 30 M C -2.953 173.522 176.300 0.292 0.000 1.120 30 M CA -0.564 54.912 55.300 0.294 0.000 0.909 30 M CB 4.606 37.124 32.600 -0.138 0.000 1.661 30 M HN 0.734 9.180 8.290 0.260 0.000 0.452 31 R N 4.929 125.603 120.500 0.290 0.000 2.437 31 R HA 0.821 nan 4.340 nan 0.000 0.310 31 R C -2.291 174.030 176.300 0.035 0.000 0.955 31 R CA -1.205 54.911 56.100 0.026 0.000 0.851 31 R CB 2.657 32.853 30.300 -0.173 0.000 1.161 31 R HN 0.168 8.676 8.270 0.397 0.000 0.446 32 L N 5.010 126.195 121.223 -0.064 0.000 2.330 32 L HA 0.395 nan 4.340 nan 0.000 0.271 32 L C -0.405 176.398 176.870 -0.111 0.000 1.013 32 L CA -1.065 53.773 54.840 -0.003 0.000 0.816 32 L CB 2.831 44.886 42.059 -0.007 0.000 1.287 32 L HN 0.340 8.509 8.230 -0.102 0.000 0.435 33 Y N 0.114 120.441 120.300 0.045 0.000 2.507 33 Y HA -0.073 nan 4.550 nan 0.000 0.254 33 Y C -1.585 174.351 175.900 0.061 0.000 1.171 33 Y CA -0.631 57.503 58.100 0.057 0.000 1.238 33 Y CB 0.525 39.025 38.460 0.066 0.000 1.148 33 Y HN 0.602 9.059 8.280 0.295 0.000 0.525 34 A N -2.177 120.741 122.820 0.164 0.000 2.590 34 A HA 0.252 nan 4.320 nan 0.000 0.294 34 A C -2.769 174.873 177.584 0.097 0.000 1.046 34 A CA -1.284 50.845 52.037 0.154 0.000 0.684 34 A CB 1.381 20.458 19.000 0.130 0.000 1.279 34 A HN -0.763 7.368 8.150 0.117 0.089 0.415 35 P HA -0.095 nan 4.420 nan 0.000 0.258 35 P C -1.686 175.594 177.300 -0.034 0.000 1.563 35 P CA -0.406 62.693 63.100 -0.002 0.000 1.241 35 P CB -1.522 30.117 31.700 -0.100 0.000 1.811 36 N N 3.426 122.087 118.700 -0.065 0.000 2.411 36 N HA -0.057 nan 4.740 nan 0.000 0.259 36 N C 0.566 176.013 175.510 -0.105 0.000 1.103 36 N CA -0.290 52.711 53.050 -0.080 0.000 0.954 36 N CB 1.673 40.083 38.487 -0.128 0.000 1.085 36 N HN -0.300 8.038 8.380 -0.070 0.000 0.485 37 Q N 7.902 127.675 119.800 -0.044 0.000 2.096 37 Q HA -0.369 nan 4.340 nan 0.000 0.204 37 Q C 1.581 177.560 176.000 -0.035 0.000 0.982 37 Q CA 3.701 59.501 55.803 -0.004 0.000 0.850 37 Q CB -0.024 28.769 28.738 0.091 0.000 0.901 37 Q HN 0.712 8.973 8.270 -0.014 0.000 0.422 38 A N -1.828 120.976 122.820 -0.027 0.000 1.877 38 A HA -0.227 nan 4.320 nan 0.000 0.216 38 A C 1.820 179.381 177.584 -0.038 0.000 1.186 38 A CA 2.624 54.652 52.037 -0.016 0.000 0.620 38 A CB -1.072 17.926 19.000 -0.003 0.000 0.822 38 A HN 0.255 8.391 8.150 -0.023 0.000 0.443 39 A N -0.977 121.804 122.820 -0.065 0.000 1.898 39 A HA -0.204 nan 4.320 nan 0.000 0.216 39 A C 2.017 179.513 177.584 -0.147 0.000 1.181 39 A CA 2.839 54.846 52.037 -0.051 0.000 0.620 39 A CB -0.607 18.352 19.000 -0.069 0.000 0.819 39 A HN -0.198 8.201 8.150 -0.085 -0.300 0.442 40 L N -2.396 118.663 121.223 -0.273 0.000 2.093 40 L HA -0.305 nan 4.340 nan 0.000 0.208 40 L C 2.539 179.182 176.870 -0.380 0.000 1.085 40 L CA 2.512 57.054 54.840 -0.495 0.000 0.755 40 L CB -0.881 40.570 42.059 -1.014 0.000 0.904 40 L HN -0.043 8.032 8.230 -0.257 0.000 0.435 41 Q N -2.225 117.461 119.800 -0.190 0.000 2.172 41 Q HA -0.306 nan 4.340 nan 0.000 0.200 41 Q C 1.066 177.049 176.000 -0.028 0.000 0.964 41 Q CA 2.561 58.363 55.803 -0.002 0.000 0.855 41 Q CB 0.195 28.975 28.738 0.071 0.000 0.918 41 Q HN -0.131 8.023 8.270 -0.173 0.012 0.444 42 A N -1.676 121.110 122.820 -0.057 0.000 1.898 42 A HA 0.031 nan 4.320 nan 0.000 0.214 42 A C 1.390 178.927 177.584 -0.078 0.000 1.183 42 A CA 2.007 54.015 52.037 -0.049 0.000 0.622 42 A CB 0.067 19.048 19.000 -0.032 0.000 0.824 42 A HN -0.513 7.517 8.150 -0.067 0.080 0.444 43 V N -2.383 117.457 119.914 -0.124 0.000 2.970 43 V HA -0.071 nan 4.120 nan 0.000 0.260 43 V C 0.266 176.275 176.094 -0.141 0.000 1.100 43 V CA 0.657 62.862 62.300 -0.157 0.000 1.122 43 V CB 0.225 31.917 31.823 -0.218 0.000 0.721 43 V HN -0.243 7.862 8.190 -0.143 0.000 0.483 44 G N -2.082 106.647 108.800 -0.119 0.000 2.391 44 G HA2 -0.220 nan 3.960 nan 0.000 0.234 44 G HA3 -0.220 nan 3.960 nan 0.000 0.234 44 G C 0.415 175.282 174.900 -0.055 0.000 1.284 44 G CA 0.711 45.762 45.100 -0.082 0.000 0.873 44 G HN -0.798 7.394 8.290 -0.117 0.028 0.549 45 G N 3.095 111.866 108.800 -0.049 0.000 2.175 45 G HA2 -0.306 nan 3.960 nan 0.000 0.265 45 G HA3 -0.306 nan 3.960 nan 0.000 0.265 45 G C 0.421 175.298 174.900 -0.038 0.000 0.979 45 G CA 1.233 46.313 45.100 -0.033 0.000 0.663 45 G HN 0.205 8.359 8.290 -0.059 0.101 0.533 46 T N -4.044 110.477 114.554 -0.055 0.000 3.060 46 T HA 0.187 nan 4.350 nan 0.000 0.249 46 T C 1.487 176.161 174.700 -0.043 0.000 1.079 46 T CA -0.431 61.640 62.100 -0.048 0.000 1.013 46 T CB 0.314 69.146 68.868 -0.059 0.000 0.975 46 T HN -0.357 7.790 8.240 -0.074 0.049 0.518 47 G N 1.352 110.123 108.800 -0.049 0.000 2.184 47 G HA2 -0.394 nan 3.960 nan 0.000 0.264 47 G HA3 -0.394 nan 3.960 nan 0.000 0.264 47 G C -0.530 174.346 174.900 -0.041 0.000 0.975 47 G CA 0.070 45.146 45.100 -0.039 0.000 0.642 47 G HN 0.163 8.417 8.290 -0.059 0.000 0.536 48 I N 2.255 122.791 120.570 -0.057 0.000 2.496 48 I HA -0.260 nan 4.170 nan 0.000 0.285 48 I C -1.084 174.991 176.117 -0.069 0.000 1.080 48 I CA 0.649 61.919 61.300 -0.050 0.000 1.404 48 I CB 0.039 37.990 38.000 -0.082 0.000 1.403 48 I HN -0.743 7.348 8.210 -0.072 0.076 0.539 49 N N 7.053 125.738 118.700 -0.025 0.000 2.525 49 N HA 0.259 nan 4.740 nan 0.000 0.271 49 N C -1.447 174.061 175.510 -0.003 0.000 1.194 49 N CA 0.544 53.582 53.050 -0.020 0.000 0.964 49 N CB 1.023 39.523 38.487 0.022 0.000 1.126 49 N HN -0.075 8.308 8.380 0.004 0.000 0.452 50 V N 1.430 121.316 119.914 -0.047 0.000 2.709 50 V HA 0.651 nan 4.120 nan 0.000 0.308 50 V C -1.456 174.679 176.094 0.069 0.000 1.062 50 V CA -0.876 61.407 62.300 -0.029 0.000 0.901 50 V CB 3.306 35.002 31.823 -0.211 0.000 1.003 50 V HN 0.354 8.503 8.190 -0.068 0.000 0.425 51 V N 6.687 126.651 119.914 0.084 0.000 2.357 51 V HA 0.617 nan 4.120 nan 0.000 0.284 51 V C -1.815 174.323 176.094 0.073 0.000 1.018 51 V CA -1.088 61.263 62.300 0.085 0.000 0.841 51 V CB 0.837 32.611 31.823 -0.083 0.000 0.991 51 V HN 0.337 8.565 8.190 0.063 0.000 0.437 52 V N 8.064 128.084 119.914 0.176 0.000 2.459 52 V HA 0.771 nan 4.120 nan 0.000 0.295 52 V C -1.463 174.728 176.094 0.162 0.000 1.029 52 V CA -2.698 59.716 62.300 0.189 0.000 0.874 52 V CB 3.572 35.594 31.823 0.331 0.000 0.985 52 V HN 0.162 8.495 8.190 0.238 0.000 0.438 53 G N 7.146 116.014 108.800 0.113 0.000 2.441 53 G HA2 0.548 nan 3.960 nan 0.000 0.334 53 G HA3 0.548 nan 3.960 nan 0.000 0.334 53 G C -2.109 172.904 174.900 0.187 0.000 1.161 53 G CA -1.668 43.482 45.100 0.083 0.000 0.935 53 G HN -0.409 7.930 8.290 0.080 0.000 0.488 54 A N 1.423 124.268 122.820 0.043 0.000 2.258 54 A HA 0.501 nan 4.320 nan 0.000 0.316 54 A C -2.344 175.240 177.584 0.000 0.000 1.279 54 A CA -3.379 48.652 52.037 -0.010 0.000 0.876 54 A CB 0.507 19.234 19.000 -0.454 0.000 1.170 54 A HN 0.105 8.227 8.150 -0.048 0.000 0.520 55 P HA -0.112 nan 4.420 nan 0.000 0.266 55 P C 0.531 177.823 177.300 -0.014 0.000 1.193 55 P CA 0.162 63.293 63.100 0.052 0.000 0.770 55 P CB 0.433 32.181 31.700 0.081 0.000 0.836 56 N N 1.949 120.637 118.700 -0.021 0.000 2.289 56 N HA -0.333 nan 4.740 nan 0.000 0.184 56 N C 1.262 176.739 175.510 -0.056 0.000 1.016 56 N CA 3.082 56.099 53.050 -0.055 0.000 0.872 56 N CB -0.373 38.081 38.487 -0.054 0.000 0.973 56 N HN 0.596 8.977 8.380 0.001 0.000 0.433 57 D N -3.140 117.242 120.400 -0.030 0.000 2.363 57 D HA -0.120 nan 4.640 nan 0.000 0.220 57 D C 0.638 176.922 176.300 -0.028 0.000 0.994 57 D CA 1.564 55.548 54.000 -0.027 0.000 0.890 57 D CB -0.970 39.824 40.800 -0.011 0.000 0.906 57 D HN 0.245 8.564 8.370 -0.013 0.043 0.530 58 V N -1.573 118.320 119.914 -0.035 0.000 3.621 58 V HA 0.158 nan 4.120 nan 0.000 0.285 58 V C 0.729 176.761 176.094 -0.103 0.000 1.346 58 V CA -0.184 62.091 62.300 -0.042 0.000 1.104 58 V CB -0.139 31.684 31.823 0.000 0.000 0.913 58 V HN -0.643 7.475 8.190 -0.038 0.049 0.432 59 L N 1.723 122.874 121.223 -0.119 0.000 2.012 59 L HA -0.371 nan 4.340 nan 0.000 0.210 59 L C 1.366 178.160 176.870 -0.126 0.000 1.073 59 L CA 3.758 58.508 54.840 -0.150 0.000 0.748 59 L CB -0.944 41.026 42.059 -0.148 0.000 0.891 59 L HN -0.627 7.489 8.230 -0.101 0.054 0.431 60 S N -1.682 113.960 115.700 -0.096 0.000 2.402 60 S HA -0.444 nan 4.470 nan 0.000 0.233 60 S C 2.379 176.937 174.600 -0.069 0.000 1.030 60 S CA 3.313 61.466 58.200 -0.079 0.000 1.003 60 S CB -0.922 62.242 63.200 -0.062 0.000 0.813 60 S HN 0.149 8.406 8.310 -0.088 0.000 0.477 61 N N 2.659 121.321 118.700 -0.065 0.000 2.135 61 N HA -0.132 nan 4.740 nan 0.000 0.186 61 N C 1.924 177.395 175.510 -0.064 0.000 1.027 61 N CA 2.558 55.579 53.050 -0.047 0.000 0.849 61 N CB 0.045 38.517 38.487 -0.024 0.000 1.002 61 N HN -0.640 7.565 8.380 -0.069 0.134 0.425 62 L N -1.898 119.258 121.223 -0.112 0.000 2.141 62 L HA -0.255 nan 4.340 nan 0.000 0.209 62 L C 1.479 178.277 176.870 -0.119 0.000 1.094 62 L CA 2.615 57.368 54.840 -0.144 0.000 0.763 62 L CB -0.196 41.705 42.059 -0.264 0.000 0.908 62 L HN -0.089 7.999 8.230 -0.132 0.062 0.437 63 A N -2.369 120.383 122.820 -0.115 0.000 1.872 63 A HA -0.168 nan 4.320 nan 0.000 0.214 63 A C 1.208 178.749 177.584 -0.072 0.000 1.187 63 A CA 2.271 54.246 52.037 -0.102 0.000 0.614 63 A CB -0.192 18.745 19.000 -0.106 0.000 0.826 63 A HN 0.170 8.224 8.150 -0.116 0.026 0.442 64 A N -0.684 122.100 122.820 -0.060 0.000 1.883 64 A HA -0.213 nan 4.320 nan 0.000 0.217 64 A C 0.716 178.281 177.584 -0.032 0.000 1.186 64 A CA 1.746 53.758 52.037 -0.042 0.000 0.624 64 A CB 0.410 19.388 19.000 -0.035 0.000 0.822 64 A HN -0.228 7.884 8.150 -0.065 0.000 0.444 65 S N -3.901 111.782 115.700 -0.029 0.000 2.502 65 S HA 0.490 nan 4.470 nan 0.000 0.304 65 S C -1.734 172.856 174.600 -0.017 0.000 1.097 65 S CA -3.712 54.477 58.200 -0.018 0.000 1.045 65 S CB 0.937 64.132 63.200 -0.008 0.000 1.019 65 S HN -0.731 7.559 8.310 -0.034 0.000 0.481 66 P HA -0.188 nan 4.420 nan 0.000 0.215 66 P C -0.029 177.273 177.300 0.003 0.000 1.153 66 P CA 2.549 65.645 63.100 -0.007 0.000 0.853 66 P CB 0.191 31.889 31.700 -0.004 0.000 0.788 67 A N -4.552 118.272 122.820 0.005 0.000 1.969 67 A HA -0.178 nan 4.320 nan 0.000 0.218 67 A C 1.598 179.198 177.584 0.026 0.000 1.169 67 A CA 2.768 54.812 52.037 0.013 0.000 0.635 67 A CB -0.972 18.033 19.000 0.008 0.000 0.810 67 A HN -0.164 7.967 8.150 0.001 0.020 0.445 68 A N -1.336 121.497 122.820 0.023 0.000 1.873 68 A HA -0.257 nan 4.320 nan 0.000 0.215 68 A C 1.873 179.500 177.584 0.072 0.000 1.186 68 A CA 2.744 54.805 52.037 0.040 0.000 0.616 68 A CB -0.713 18.296 19.000 0.015 0.000 0.823 68 A HN -0.566 7.450 8.150 0.010 0.140 0.442 69 A N -1.949 120.893 122.820 0.036 0.000 1.908 69 A HA -0.339 nan 4.320 nan 0.000 0.218 69 A C 1.793 179.447 177.584 0.117 0.000 1.181 69 A CA 2.915 54.978 52.037 0.043 0.000 0.627 69 A CB -0.715 18.279 19.000 -0.010 0.000 0.818 69 A HN -0.174 7.980 8.150 0.008 0.000 0.445 70 A N -2.048 120.816 122.820 0.072 0.000 1.877 70 A HA -0.367 nan 4.320 nan 0.000 0.216 70 A C 2.214 179.845 177.584 0.078 0.000 1.186 70 A CA 3.129 55.204 52.037 0.063 0.000 0.620 70 A CB -0.865 18.153 19.000 0.030 0.000 0.822 70 A HN 0.305 8.305 8.150 0.045 0.177 0.443 71 S N -0.383 115.365 115.700 0.081 0.000 2.383 71 S HA -0.376 nan 4.470 nan 0.000 0.229 71 S C 1.902 176.554 174.600 0.086 0.000 1.030 71 S CA 3.120 61.359 58.200 0.064 0.000 1.002 71 S CB -0.115 63.120 63.200 0.058 0.000 0.829 71 S HN -0.127 8.225 8.310 0.070 0.000 0.467 72 W N 2.263 123.546 121.300 -0.028 0.000 2.355 72 W HA -0.393 nan 4.660 nan 0.000 0.309 72 W C 1.636 178.131 176.519 -0.040 0.000 1.206 72 W CA 4.927 62.255 57.345 -0.028 0.000 1.284 72 W CB 0.247 29.690 29.460 -0.029 0.000 1.145 72 W HN -0.254 8.108 8.180 0.305 0.001 0.502 73 V N -0.637 119.448 119.914 0.286 0.000 2.407 73 V HA -0.635 nan 4.120 nan 0.000 0.248 73 V C 1.721 177.772 176.094 -0.071 0.000 1.055 73 V CA 4.751 67.119 62.300 0.113 0.000 1.049 73 V CB -1.074 30.833 31.823 0.140 0.000 0.662 73 V HN 0.124 8.556 8.190 0.402 0.000 0.455 74 K N -0.652 119.718 120.400 -0.050 0.000 2.057 74 K HA -0.380 nan 4.320 nan 0.000 0.207 74 K C 1.987 178.500 176.600 -0.144 0.000 1.049 74 K CA 3.566 59.805 56.287 -0.081 0.000 0.931 74 K CB 0.015 32.485 32.500 -0.050 0.000 0.714 74 K HN 0.086 8.267 8.250 0.004 0.070 0.440 75 S N -3.426 112.165 115.700 -0.182 0.000 2.425 75 S HA -0.125 nan 4.470 nan 0.000 0.225 75 S C 1.547 175.986 174.600 -0.268 0.000 1.024 75 S CA 2.477 60.544 58.200 -0.222 0.000 0.951 75 S CB 0.626 63.711 63.200 -0.192 0.000 0.796 75 S HN -0.242 7.968 8.310 -0.165 0.000 0.498 76 N N -0.885 117.563 118.700 -0.420 0.000 2.356 76 N HA 0.034 nan 4.740 nan 0.000 0.178 76 N C 0.031 175.400 175.510 -0.236 0.000 1.075 76 N CA 1.800 54.587 53.050 -0.438 0.000 0.889 76 N CB 1.508 39.269 38.487 -1.211 0.000 0.999 76 N HN -0.040 8.038 8.380 -0.504 0.000 0.464 77 I N 0.179 120.572 120.570 -0.295 0.000 3.518 77 I HA 0.123 nan 4.170 nan 0.000 0.260 77 I C 1.661 177.713 176.117 -0.108 0.000 1.148 77 I CA 0.492 61.542 61.300 -0.415 0.000 1.440 77 I CB 0.605 38.310 38.000 -0.491 0.000 1.485 77 I HN -0.109 7.837 8.210 -0.283 0.094 0.456 78 Q N 1.137 120.871 119.800 -0.110 0.000 2.226 78 Q HA -0.290 nan 4.340 nan 0.000 0.204 78 Q C 1.931 177.875 176.000 -0.092 0.000 0.975 78 Q CA 3.178 58.947 55.803 -0.056 0.000 0.866 78 Q CB -0.306 28.394 28.738 -0.063 0.000 0.915 78 Q HN 0.375 8.559 8.270 -0.143 0.000 0.440 79 A N -1.568 121.116 122.820 -0.227 0.000 2.121 79 A HA -0.118 nan 4.320 nan 0.000 0.218 79 A C 0.000 177.205 177.584 -0.633 0.000 1.154 79 A CA 1.408 53.155 52.037 -0.484 0.000 0.679 79 A CB 0.270 18.835 19.000 -0.725 0.000 0.795 79 A HN -0.279 7.703 8.150 -0.206 0.045 0.458 80 Y N -2.763 117.586 120.300 0.082 0.000 2.863 80 Y HA 0.363 nan 4.550 nan 0.000 0.348 80 Y C -2.043 173.957 175.900 0.167 0.000 1.028 80 Y CA -3.206 54.970 58.100 0.127 0.000 1.213 80 Y CB -0.318 38.258 38.460 0.193 0.000 1.120 80 Y HN -0.434 7.753 8.280 0.111 0.159 0.598 81 P HA -0.011 nan 4.420 nan 0.000 0.229 81 P C -0.103 177.275 177.300 0.130 0.000 1.160 81 P CA 0.843 64.033 63.100 0.150 0.000 0.777 81 P CB 0.109 31.854 31.700 0.076 0.000 0.814 82 K N -2.952 117.512 120.400 0.107 0.000 2.374 82 K HA 0.149 nan 4.320 nan 0.000 0.196 82 K C -0.611 175.981 176.600 -0.013 0.000 1.023 82 K CA -0.542 55.773 56.287 0.047 0.000 1.103 82 K CB 0.013 32.532 32.500 0.031 0.000 0.848 82 K HN 0.160 8.458 8.250 0.129 0.029 0.528 83 V N 0.594 120.476 119.914 -0.054 0.000 2.686 83 V HA 0.106 nan 4.120 nan 0.000 0.295 83 V C 0.223 176.118 176.094 -0.332 0.000 1.057 83 V CA -0.347 61.766 62.300 -0.312 0.000 1.012 83 V CB 0.746 32.139 31.823 -0.716 0.000 1.006 83 V HN -0.700 7.477 8.190 0.059 0.048 0.477 84 S N 5.249 120.749 115.700 -0.333 0.000 3.489 84 S HA 0.213 nan 4.470 nan 0.000 0.227 84 S C -1.266 173.223 174.600 -0.185 0.000 1.360 84 S CA -1.123 56.977 58.200 -0.167 0.000 0.934 84 S CB -1.067 62.080 63.200 -0.089 0.000 1.410 84 S HN 0.654 8.747 8.310 -0.361 0.000 0.483 85 F N 4.290 124.261 119.950 0.034 0.000 2.543 85 F HA -0.140 nan 4.527 nan 0.000 0.375 85 F C -0.751 175.014 175.800 -0.058 0.000 1.075 85 F CA 1.814 59.809 58.000 -0.007 0.000 1.225 85 F CB -0.076 38.922 39.000 -0.004 0.000 1.099 85 F HN -0.418 7.878 8.300 -0.005 0.000 0.561 86 R N 0.919 121.437 120.500 0.030 0.000 2.072 86 R HA 0.127 nan 4.340 nan 0.000 0.214 86 R C -0.734 175.298 176.300 -0.447 0.000 1.168 86 R CA 1.245 57.165 56.100 -0.300 0.000 1.020 86 R CB 3.014 33.048 30.300 -0.442 0.000 0.914 86 R HN 0.646 8.884 8.270 0.103 0.094 0.449 87 Y N -7.271 113.100 120.300 0.119 0.000 2.609 87 Y HA 0.359 nan 4.550 nan 0.000 0.342 87 Y C -1.666 174.279 175.900 0.074 0.000 1.058 87 Y CA -1.430 56.711 58.100 0.068 0.000 1.055 87 Y CB 3.516 41.990 38.460 0.022 0.000 1.292 87 Y HN -0.817 7.470 8.280 0.011 0.000 0.476 88 V N 0.514 120.562 119.914 0.224 0.000 2.326 88 V HA 0.366 nan 4.120 nan 0.000 0.281 88 V C -1.800 174.331 176.094 0.061 0.000 1.015 88 V CA -1.069 61.314 62.300 0.138 0.000 0.823 88 V CB 0.762 32.643 31.823 0.097 0.000 1.009 88 V HN 0.633 8.962 8.190 0.230 0.000 0.436 89 C N 10.105 129.417 119.300 0.019 0.000 2.252 89 C HA 0.421 nan 4.460 nan 0.000 0.342 89 C C -0.277 174.657 174.990 -0.093 0.000 1.110 89 C CA -1.178 57.804 59.018 -0.060 0.000 1.581 89 C CB -1.175 26.503 27.740 -0.103 0.000 2.087 89 C HN 0.321 8.581 8.230 0.049 0.000 0.500 90 V N 10.149 129.987 119.914 -0.126 0.000 2.370 90 V HA 0.280 nan 4.120 nan 0.000 0.257 90 V C -0.708 175.297 176.094 -0.150 0.000 1.064 90 V CA -0.456 61.735 62.300 -0.183 0.000 0.975 90 V CB -1.204 30.488 31.823 -0.218 0.000 1.067 90 V HN 0.775 8.805 8.190 -0.106 0.097 0.485 91 G N 8.107 116.831 108.800 -0.126 0.000 2.777 91 G HA2 -0.350 nan 3.960 nan 0.000 0.686 91 G HA3 -0.350 nan 3.960 nan 0.000 0.686 91 G C -2.732 172.125 174.900 -0.071 0.000 1.177 91 G CA -0.383 44.656 45.100 -0.103 0.000 0.775 91 G HN -0.036 8.180 8.290 -0.123 0.000 0.613 92 N N 4.347 123.024 118.700 -0.040 0.000 2.540 92 N HA 0.065 nan 4.740 nan 0.000 0.275 92 N C -0.500 174.993 175.510 -0.029 0.000 1.053 92 N CA -0.817 52.228 53.050 -0.009 0.000 0.876 92 N CB 1.191 39.730 38.487 0.087 0.000 1.284 92 N HN 0.246 8.928 8.380 -0.040 -0.327 0.518 93 E N 0.895 121.070 120.200 -0.042 0.000 2.320 93 E HA -0.449 nan 4.350 nan 0.000 0.234 93 E C -0.662 175.889 176.600 -0.081 0.000 1.183 93 E CA 0.971 57.344 56.400 -0.045 0.000 0.713 93 E CB -2.069 27.610 29.700 -0.035 0.000 1.226 93 E HN 0.362 8.698 8.360 -0.040 0.000 0.382 94 V N -0.948 118.891 119.914 -0.125 0.000 2.493 94 V HA -0.196 nan 4.120 nan 0.000 0.292 94 V C -0.343 175.598 176.094 -0.254 0.000 1.016 94 V CA 0.856 63.043 62.300 -0.188 0.000 1.097 94 V CB -0.661 31.021 31.823 -0.235 0.000 0.947 94 V HN 0.142 8.263 8.190 -0.115 0.000 0.479 95 A N 7.427 130.129 122.820 -0.197 0.000 2.269 95 A HA 0.316 nan 4.320 nan 0.000 0.327 95 A C 0.155 177.610 177.584 -0.215 0.000 1.112 95 A CA -1.176 50.750 52.037 -0.184 0.000 0.865 95 A CB 2.075 21.017 19.000 -0.097 0.000 1.227 95 A HN -0.145 7.911 8.150 -0.156 0.000 0.498 96 G N -1.619 107.079 108.800 -0.171 0.000 2.983 96 G HA2 -0.429 nan 3.960 nan 0.000 0.234 96 G HA3 -0.429 nan 3.960 nan 0.000 0.234 96 G C 1.181 175.994 174.900 -0.145 0.000 0.734 96 G CA 1.162 46.179 45.100 -0.139 0.000 1.049 96 G HN 0.407 8.626 8.290 -0.119 0.000 0.348 97 G N 3.078 111.804 108.800 -0.123 0.000 4.328 97 G HA2 -0.589 nan 3.960 nan 0.000 0.222 97 G HA3 -0.589 nan 3.960 nan 0.000 0.222 97 G C 1.042 175.862 174.900 -0.133 0.000 1.366 97 G CA 1.228 46.265 45.100 -0.104 0.000 1.115 97 G HN 0.488 8.716 8.290 -0.104 0.000 0.667 98 A N 3.625 126.355 122.820 -0.150 0.000 2.070 98 A HA -0.176 nan 4.320 nan 0.000 0.220 98 A C 1.672 179.127 177.584 -0.215 0.000 1.159 98 A CA 2.588 54.529 52.037 -0.159 0.000 0.656 98 A CB -0.384 18.527 19.000 -0.149 0.000 0.800 98 A HN 0.520 8.540 8.150 -0.138 0.046 0.453 99 T N -3.812 110.557 114.554 -0.308 0.000 3.025 99 T HA -0.211 nan 4.350 nan 0.000 0.270 99 T C 2.295 176.838 174.700 -0.262 0.000 1.126 99 T CA 2.323 64.163 62.100 -0.434 0.000 1.105 99 T CB -0.675 67.680 68.868 -0.854 0.000 0.884 99 T HN -0.078 7.943 8.240 -0.308 0.034 0.522 100 R N 2.585 122.979 120.500 -0.177 0.000 2.148 100 R HA -0.115 nan 4.340 nan 0.000 0.227 100 R C 1.312 177.543 176.300 -0.116 0.000 1.103 100 R CA 1.571 57.603 56.100 -0.113 0.000 0.983 100 R CB -0.176 30.073 30.300 -0.086 0.000 0.874 100 R HN -0.031 7.956 8.270 -0.175 0.179 0.451 101 N N -1.691 116.925 118.700 -0.139 0.000 2.336 101 N HA -0.013 nan 4.740 nan 0.000 0.189 101 N C 0.189 175.599 175.510 -0.167 0.000 1.113 101 N CA 0.651 53.618 53.050 -0.138 0.000 0.858 101 N CB 0.464 38.874 38.487 -0.128 0.000 0.970 101 N HN -0.241 7.894 8.380 -0.156 0.152 0.471 102 L N 1.088 122.200 121.223 -0.184 0.000 1.933 102 L HA -0.367 nan 4.340 nan 0.000 0.220 102 L C 0.867 177.593 176.870 -0.240 0.000 1.078 102 L CA 3.555 58.274 54.840 -0.202 0.000 0.773 102 L CB -0.413 41.532 42.059 -0.189 0.000 0.890 102 L HN -0.621 7.308 8.230 -0.186 0.190 0.434 103 V N -2.162 117.608 119.914 -0.241 0.000 2.332 103 V HA -0.331 nan 4.120 nan 0.000 0.248 103 V C -0.336 175.531 176.094 -0.377 0.000 1.055 103 V CA 5.577 67.653 62.300 -0.372 0.000 1.038 103 V CB -2.900 28.764 31.823 -0.266 0.000 0.651 103 V HN 0.553 8.636 8.190 -0.178 0.000 0.450 104 P HA -0.221 nan 4.420 nan 0.000 0.216 104 P C 1.212 178.406 177.300 -0.176 0.000 1.153 104 P CA 3.266 66.265 63.100 -0.168 0.000 0.848 104 P CB -0.720 30.909 31.700 -0.119 0.000 0.787 105 A N -2.217 120.484 122.820 -0.198 0.000 1.873 105 A HA -0.235 nan 4.320 nan 0.000 0.215 105 A C 2.190 179.642 177.584 -0.219 0.000 1.186 105 A CA 3.155 55.072 52.037 -0.201 0.000 0.616 105 A CB -0.764 18.105 19.000 -0.219 0.000 0.823 105 A HN -0.256 7.772 8.150 -0.204 0.000 0.442 106 M N -2.108 117.316 119.600 -0.293 0.000 2.117 106 M HA -0.506 nan 4.480 nan 0.000 0.262 106 M C 2.435 178.604 176.300 -0.218 0.000 1.065 106 M CA 4.141 59.250 55.300 -0.318 0.000 1.114 106 M CB -0.146 32.115 32.600 -0.565 0.000 1.361 106 M HN -0.066 8.036 8.290 -0.312 0.000 0.408 107 K N -0.755 119.463 120.400 -0.304 0.000 2.057 107 K HA -0.401 nan 4.320 nan 0.000 0.207 107 K C 2.491 179.145 176.600 0.089 0.000 1.049 107 K CA 3.563 59.858 56.287 0.014 0.000 0.931 107 K CB -0.288 32.202 32.500 -0.016 0.000 0.714 107 K HN 0.506 8.322 8.250 -0.412 0.187 0.440 108 N N -0.083 118.608 118.700 -0.014 0.000 2.188 108 N HA -0.212 nan 4.740 nan 0.000 0.184 108 N C 2.386 177.894 175.510 -0.004 0.000 1.018 108 N CA 2.846 55.888 53.050 -0.013 0.000 0.858 108 N CB -0.311 38.147 38.487 -0.048 0.000 0.989 108 N HN -0.253 8.083 8.380 -0.073 0.000 0.426 109 V N 1.348 121.251 119.914 -0.019 0.000 2.358 109 V HA -0.384 nan 4.120 nan 0.000 0.246 109 V C 1.349 177.483 176.094 0.068 0.000 1.047 109 V CA 4.366 66.660 62.300 -0.009 0.000 1.035 109 V CB -0.837 30.926 31.823 -0.100 0.000 0.658 109 V HN -0.040 8.123 8.190 -0.044 0.000 0.452 110 H N -0.080 119.021 119.070 0.052 0.000 2.290 110 H HA -0.405 nan 4.556 nan 0.000 0.298 110 H C 1.851 177.220 175.328 0.068 0.000 1.087 110 H CA 3.951 60.057 56.048 0.097 0.000 1.291 110 H CB 0.222 30.118 29.762 0.223 0.000 1.369 110 H HN -0.137 8.281 8.280 0.231 0.000 0.492 111 G N -2.366 106.334 108.800 -0.168 0.000 2.418 111 G HA2 -0.409 nan 3.960 nan 0.000 0.217 111 G HA3 -0.409 nan 3.960 nan 0.000 0.217 111 G C 0.727 175.553 174.900 -0.123 0.000 1.158 111 G CA 1.646 46.630 45.100 -0.193 0.000 0.771 111 G HN 0.112 8.416 8.290 0.022 0.000 0.545 112 A N 2.025 124.812 122.820 -0.055 0.000 1.940 112 A HA -0.254 nan 4.320 nan 0.000 0.219 112 A C 2.195 179.761 177.584 -0.029 0.000 1.176 112 A CA 2.786 54.811 52.037 -0.021 0.000 0.631 112 A CB -0.768 18.244 19.000 0.020 0.000 0.814 112 A HN -0.289 7.843 8.150 -0.031 0.000 0.446 113 L N -2.383 118.815 121.223 -0.041 0.000 2.072 113 L HA -0.342 nan 4.340 nan 0.000 0.205 113 L C 2.142 178.980 176.870 -0.053 0.000 1.079 113 L CA 2.972 57.791 54.840 -0.035 0.000 0.752 113 L CB -0.111 41.942 42.059 -0.011 0.000 0.906 113 L HN -0.330 7.732 8.230 -0.054 0.135 0.436 114 V N -0.658 119.181 119.914 -0.125 0.000 2.427 114 V HA -0.431 nan 4.120 nan 0.000 0.248 114 V C 2.490 178.552 176.094 -0.055 0.000 1.051 114 V CA 4.200 66.436 62.300 -0.106 0.000 1.048 114 V CB -1.156 30.535 31.823 -0.219 0.000 0.666 114 V HN 0.160 8.145 8.190 -0.211 0.078 0.456 115 A N 0.295 123.080 122.820 -0.058 0.000 1.972 115 A HA -0.240 nan 4.320 nan 0.000 0.219 115 A C 1.002 178.580 177.584 -0.011 0.000 1.169 115 A CA 2.914 54.934 52.037 -0.029 0.000 0.635 115 A CB -0.598 18.386 19.000 -0.027 0.000 0.810 115 A HN 0.229 8.331 8.150 -0.079 0.000 0.446 116 A N -3.752 119.063 122.820 -0.008 0.000 2.208 116 A HA 0.022 nan 4.320 nan 0.000 0.209 116 A C 0.002 177.600 177.584 0.025 0.000 1.161 116 A CA -0.122 51.919 52.037 0.006 0.000 0.782 116 A CB 0.297 19.299 19.000 0.003 0.000 0.816 116 A HN -0.348 7.669 8.150 -0.016 0.124 0.477 117 G N -2.182 106.634 108.800 0.028 0.000 2.182 117 G HA2 -0.301 nan 3.960 nan 0.000 0.248 117 G HA3 -0.301 nan 3.960 nan 0.000 0.248 117 G C -0.143 174.823 174.900 0.110 0.000 1.042 117 G CA 0.344 45.477 45.100 0.055 0.000 0.775 117 G HN -0.526 7.548 8.290 0.010 0.222 0.501 118 L N -1.919 119.359 121.223 0.093 0.000 3.141 118 L HA 0.327 nan 4.340 nan 0.000 0.267 118 L C 0.840 177.716 176.870 0.010 0.000 1.281 118 L CA -1.215 53.698 54.840 0.121 0.000 1.037 118 L CB -0.403 41.664 42.059 0.015 0.000 1.407 118 L HN 0.170 8.426 8.230 0.042 0.000 0.566 119 G N -0.403 108.454 108.800 0.095 0.000 2.653 119 G HA2 -0.297 nan 3.960 nan 0.000 0.212 119 G HA3 -0.297 nan 3.960 nan 0.000 0.212 119 G C 0.334 175.303 174.900 0.114 0.000 1.138 119 G CA 1.764 46.916 45.100 0.088 0.000 0.782 119 G HN 0.357 8.647 8.290 0.117 0.070 0.535 120 H N -2.558 116.556 119.070 0.075 0.000 2.547 120 H HA -0.041 nan 4.556 nan 0.000 0.272 120 H C 0.080 175.454 175.328 0.078 0.000 0.989 120 H CA -0.468 55.622 56.048 0.070 0.000 1.214 120 H CB -0.533 29.262 29.762 0.055 0.000 1.389 120 H HN -0.218 8.167 8.280 0.311 0.081 0.577 121 I N 1.844 122.196 120.570 -0.363 0.000 2.291 121 I HA -0.148 nan 4.170 nan 0.000 0.292 121 I C -0.664 175.461 176.117 0.014 0.000 1.064 121 I CA -0.159 61.012 61.300 -0.215 0.000 1.269 121 I CB -0.091 37.737 38.000 -0.287 0.000 1.418 121 I HN -0.494 7.257 8.210 -0.502 0.157 0.485 122 K N 7.858 128.337 120.400 0.132 0.000 2.350 122 K HA 0.062 nan 4.320 nan 0.000 0.279 122 K C -1.185 175.557 176.600 0.238 0.000 1.027 122 K CA -1.381 55.042 56.287 0.226 0.000 0.969 122 K CB 0.541 33.249 32.500 0.348 0.000 0.954 122 K HN -0.277 8.039 8.250 0.110 0.000 0.474 123 V N 3.333 123.344 119.914 0.162 0.000 2.427 123 V HA 0.580 nan 4.120 nan 0.000 0.286 123 V C -0.987 175.163 176.094 0.092 0.000 1.034 123 V CA -0.996 61.384 62.300 0.132 0.000 0.893 123 V CB 1.075 33.003 31.823 0.175 0.000 0.982 123 V HN 0.189 8.457 8.190 0.130 0.000 0.452 124 T N 7.660 122.226 114.554 0.020 0.000 2.626 124 T HA 0.491 nan 4.350 nan 0.000 0.299 124 T C -2.626 172.029 174.700 -0.074 0.000 1.181 124 T CA -1.370 60.708 62.100 -0.038 0.000 1.053 124 T CB 2.994 71.762 68.868 -0.167 0.000 1.566 124 T HN 0.467 8.712 8.240 0.009 0.000 0.486 125 T N 0.025 114.518 114.554 -0.102 0.000 2.841 125 T HA 0.564 nan 4.350 nan 0.000 0.296 125 T C -2.630 171.995 174.700 -0.126 0.000 1.166 125 T CA -1.284 60.751 62.100 -0.107 0.000 1.007 125 T CB 2.586 71.398 68.868 -0.093 0.000 1.253 125 T HN 0.204 8.376 8.240 -0.114 0.000 0.511 126 S N 1.441 117.074 115.700 -0.112 0.000 2.519 126 S HA 0.714 nan 4.470 nan 0.000 0.309 126 S C -1.446 173.105 174.600 -0.081 0.000 1.100 126 S CA -2.238 55.892 58.200 -0.117 0.000 1.059 126 S CB 1.600 64.737 63.200 -0.105 0.000 1.008 126 S HN -0.166 8.086 8.310 -0.096 0.000 0.478 127 V N 0.309 120.169 119.914 -0.090 0.000 3.096 127 V HA 0.609 nan 4.120 nan 0.000 0.319 127 V C -2.310 173.792 176.094 0.013 0.000 1.103 127 V CA -3.604 58.684 62.300 -0.020 0.000 1.016 127 V CB 3.039 34.873 31.823 0.018 0.000 1.090 127 V HN 0.505 8.502 8.190 -0.148 0.105 0.449 128 S N -0.633 115.115 115.700 0.079 0.000 2.489 128 S HA 0.389 nan 4.470 nan 0.000 0.291 128 S C 1.284 176.015 174.600 0.218 0.000 1.151 128 S CA -2.412 55.851 58.200 0.106 0.000 1.082 128 S CB 1.639 64.872 63.200 0.055 0.000 1.019 128 S HN -0.037 8.327 8.310 0.090 0.000 0.492 129 Q N 6.728 126.670 119.800 0.237 0.000 2.443 129 Q HA -0.271 nan 4.340 nan 0.000 0.213 129 Q C 1.375 177.404 176.000 0.049 0.000 0.982 129 Q CA 2.590 58.533 55.803 0.234 0.000 0.894 129 Q CB -0.524 28.293 28.738 0.132 0.000 0.947 129 Q HN 0.447 8.833 8.270 0.193 0.000 0.480 130 A N -0.351 122.496 122.820 0.045 0.000 2.168 130 A HA -0.124 nan 4.320 nan 0.000 0.215 130 A C 0.967 178.560 177.584 0.015 0.000 1.152 130 A CA 1.972 54.007 52.037 -0.004 0.000 0.716 130 A CB -0.646 18.348 19.000 -0.011 0.000 0.794 130 A HN -0.079 8.039 8.150 0.069 0.073 0.465 131 I N -8.596 112.007 120.570 0.055 0.000 3.291 131 I HA -0.050 nan 4.170 nan 0.000 0.279 131 I C -0.829 175.337 176.117 0.082 0.000 1.294 131 I CA 0.623 61.952 61.300 0.047 0.000 1.428 131 I CB 0.039 38.036 38.000 -0.005 0.000 1.070 131 I HN -0.176 7.938 8.210 0.105 0.159 0.478 132 L N 0.362 121.580 121.223 -0.009 0.000 2.325 132 L HA -0.047 nan 4.340 nan 0.000 0.284 132 L C 0.510 177.382 176.870 0.003 0.000 1.089 132 L CA 0.143 54.944 54.840 -0.064 0.000 0.836 132 L CB -0.669 41.247 42.059 -0.240 0.000 1.184 132 L HN -0.500 7.537 8.230 -0.045 0.166 0.444 133 G N 4.751 113.553 108.800 0.004 0.000 2.394 133 G HA2 -0.093 nan 3.960 nan 0.000 0.215 133 G HA3 -0.093 nan 3.960 nan 0.000 0.215 133 G C -0.554 174.330 174.900 -0.028 0.000 1.165 133 G CA 1.066 46.164 45.100 -0.004 0.000 0.784 133 G HN 0.489 8.628 8.290 0.016 0.161 0.535 134 V N 0.978 120.854 119.914 -0.064 0.000 2.588 134 V HA 0.354 nan 4.120 nan 0.000 0.304 134 V C -1.287 174.749 176.094 -0.097 0.000 1.042 134 V CA -0.702 61.518 62.300 -0.132 0.000 0.877 134 V CB 1.600 33.337 31.823 -0.144 0.000 0.996 134 V HN -0.324 7.819 8.190 -0.079 0.000 0.425 135 F N 1.004 120.871 119.950 -0.139 0.000 2.798 135 F HA 0.413 nan 4.527 nan 0.000 0.328 135 F C -1.553 174.171 175.800 -0.128 0.000 1.098 135 F CA -1.525 56.376 58.000 -0.166 0.000 1.172 135 F CB 1.792 40.691 39.000 -0.168 0.000 1.072 135 F HN 0.143 8.046 8.300 -0.661 0.000 0.555 136 S N -0.729 114.701 115.700 -0.451 0.000 2.575 136 S HA 0.304 nan 4.470 nan 0.000 0.278 136 S C -2.209 172.242 174.600 -0.247 0.000 1.139 136 S CA -3.206 54.815 58.200 -0.297 0.000 0.954 136 S CB 1.663 64.659 63.200 -0.339 0.000 1.054 136 S HN -0.620 7.338 8.310 -0.586 0.000 0.483 137 P HA 0.428 nan 4.420 nan 0.000 0.276 137 P C -1.409 175.814 177.300 -0.129 0.000 1.244 137 P CA -1.930 61.100 63.100 -0.116 0.000 0.801 137 P CB -0.486 31.183 31.700 -0.051 0.000 1.006 138 P HA -0.281 nan 4.420 nan 0.000 0.218 138 P C 1.421 178.679 177.300 -0.071 0.000 1.152 138 P CA 2.996 65.997 63.100 -0.164 0.000 0.857 138 P CB 0.075 31.588 31.700 -0.312 0.000 0.787 139 S N -2.932 112.744 115.700 -0.040 0.000 2.474 139 S HA -0.168 nan 4.470 nan 0.000 0.235 139 S C 0.880 175.457 174.600 -0.039 0.000 0.997 139 S CA 2.080 60.271 58.200 -0.015 0.000 0.949 139 S CB -0.066 63.148 63.200 0.022 0.000 0.766 139 S HN -0.046 8.466 8.310 -0.034 -0.222 0.517 140 A N 0.572 123.353 122.820 -0.064 0.000 2.507 140 A HA 0.285 nan 4.320 nan 0.000 0.270 140 A C -0.263 177.255 177.584 -0.110 0.000 1.318 140 A CA -0.695 51.293 52.037 -0.081 0.000 0.924 140 A CB 0.399 19.348 19.000 -0.086 0.000 1.061 140 A HN 0.090 8.024 8.150 -0.070 0.174 0.516 141 G N -0.927 107.803 108.800 -0.117 0.000 2.398 141 G HA2 0.040 nan 3.960 nan 0.000 0.246 141 G HA3 0.040 nan 3.960 nan 0.000 0.246 141 G C -1.267 173.502 174.900 -0.219 0.000 1.289 141 G CA 0.332 45.333 45.100 -0.165 0.000 0.869 141 G HN -0.632 7.511 8.290 -0.094 0.091 0.543 142 S N 3.201 118.746 115.700 -0.258 0.000 2.558 142 S HA 0.257 nan 4.470 nan 0.000 0.277 142 S C -0.978 173.492 174.600 -0.216 0.000 1.143 142 S CA -0.429 57.602 58.200 -0.282 0.000 0.865 142 S CB 2.687 65.803 63.200 -0.141 0.000 1.102 142 S HN 0.116 8.285 8.310 -0.234 0.000 0.454 143 F N 1.549 121.441 119.950 -0.097 0.000 2.440 143 F HA 0.383 nan 4.527 nan 0.000 0.323 143 F C 0.996 176.737 175.800 -0.098 0.000 1.192 143 F CA -0.046 57.872 58.000 -0.138 0.000 1.252 143 F CB 0.550 39.431 39.000 -0.199 0.000 1.214 143 F HN 0.528 8.630 8.300 -0.331 0.000 0.578 144 T N -1.984 112.646 114.554 0.127 0.000 2.698 144 T HA 0.130 nan 4.350 nan 0.000 0.295 144 T C 1.350 176.075 174.700 0.043 0.000 1.007 144 T CA -0.775 61.355 62.100 0.050 0.000 0.980 144 T CB 1.296 70.179 68.868 0.024 0.000 1.036 144 T HN 0.220 8.542 8.240 0.137 0.000 0.526 145 G N -1.581 107.236 108.800 0.027 0.000 2.464 145 G HA2 -0.126 nan 3.960 nan 0.000 0.217 145 G HA3 -0.126 nan 3.960 nan 0.000 0.217 145 G C 1.654 176.559 174.900 0.008 0.000 1.138 145 G CA 1.557 46.672 45.100 0.025 0.000 0.793 145 G HN 0.382 8.686 8.290 0.023 0.000 0.539 146 E N 1.749 121.957 120.200 0.013 0.000 2.047 146 E HA -0.188 nan 4.350 nan 0.000 0.191 146 E C 1.710 178.321 176.600 0.019 0.000 0.987 146 E CA 2.578 59.006 56.400 0.045 0.000 0.799 146 E CB -0.221 29.518 29.700 0.066 0.000 0.752 146 E HN 0.098 8.446 8.360 0.018 0.023 0.449 147 A N -1.413 121.333 122.820 -0.124 0.000 1.929 147 A HA -0.130 nan 4.320 nan 0.000 0.216 147 A C 1.846 178.914 177.584 -0.860 0.000 1.176 147 A CA 2.588 54.257 52.037 -0.613 0.000 0.628 147 A CB -0.601 18.107 19.000 -0.487 0.000 0.816 147 A HN -0.272 7.837 8.150 -0.068 0.000 0.444 148 A N -2.077 120.535 122.820 -0.347 0.000 1.940 148 A HA -0.319 nan 4.320 nan 0.000 0.219 148 A C 1.836 179.300 177.584 -0.199 0.000 1.176 148 A CA 2.905 54.829 52.037 -0.188 0.000 0.631 148 A CB -0.822 18.228 19.000 0.084 0.000 0.814 148 A HN 0.202 8.141 8.150 -0.164 0.113 0.446 149 A N -2.516 120.221 122.820 -0.138 0.000 1.933 149 A HA -0.163 nan 4.320 nan 0.000 0.218 149 A C 0.950 178.525 177.584 -0.015 0.000 1.175 149 A CA 2.607 54.627 52.037 -0.028 0.000 0.628 149 A CB -0.353 18.673 19.000 0.045 0.000 0.814 149 A HN -0.410 7.656 8.150 -0.118 0.013 0.444 150 F N -8.260 111.625 119.950 -0.108 0.000 2.694 150 F HA 0.316 nan 4.527 nan 0.000 0.292 150 F C 0.857 176.554 175.800 -0.172 0.000 1.121 150 F CA -0.306 57.621 58.000 -0.123 0.000 1.352 150 F CB 0.701 39.624 39.000 -0.128 0.000 1.107 150 F HN -0.908 7.151 8.300 -0.402 0.000 0.597 151 M N 0.145 119.229 119.600 -0.860 0.000 2.358 151 M HA -0.234 nan 4.480 nan 0.000 0.264 151 M C 2.382 178.484 176.300 -0.330 0.000 1.064 151 M CA 0.674 55.547 55.300 -0.713 0.000 1.093 151 M CB -1.786 30.033 32.600 -1.301 0.000 1.401 151 M HN 0.516 8.104 8.290 -1.170 0.000 0.440 152 G N -0.299 108.365 108.800 -0.226 0.000 2.511 152 G HA2 -0.240 nan 3.960 nan 0.000 0.216 152 G HA3 -0.240 nan 3.960 nan 0.000 0.216 152 G C -1.661 173.275 174.900 0.060 0.000 1.218 152 G CA 3.157 48.268 45.100 0.019 0.000 0.788 152 G HN -0.296 7.788 8.290 -0.281 0.038 0.560 153 P HA -0.182 nan 4.420 nan 0.000 0.216 153 P C 1.575 178.928 177.300 0.088 0.000 1.150 153 P CA 2.462 65.606 63.100 0.072 0.000 0.837 153 P CB -0.399 31.331 31.700 0.050 0.000 0.786 154 V N -1.360 118.587 119.914 0.054 0.000 2.261 154 V HA -0.397 nan 4.120 nan 0.000 0.246 154 V C 2.107 178.270 176.094 0.115 0.000 1.047 154 V CA 4.702 67.041 62.300 0.066 0.000 1.015 154 V CB -0.685 31.158 31.823 0.033 0.000 0.642 154 V HN -0.743 7.466 8.190 0.031 0.000 0.446 155 V N -0.540 119.417 119.914 0.072 0.000 2.287 155 V HA -0.574 nan 4.120 nan 0.000 0.248 155 V C 2.037 178.193 176.094 0.104 0.000 1.053 155 V CA 4.530 66.886 62.300 0.092 0.000 1.027 155 V CB -0.718 31.175 31.823 0.117 0.000 0.646 155 V HN 0.046 8.253 8.190 0.027 0.000 0.447 156 Q N -0.945 118.924 119.800 0.116 0.000 2.084 156 Q HA -0.397 nan 4.340 nan 0.000 0.202 156 Q C 2.251 178.306 176.000 0.093 0.000 0.978 156 Q CA 3.117 58.979 55.803 0.099 0.000 0.844 156 Q CB -0.139 28.660 28.738 0.103 0.000 0.898 156 Q HN -0.314 8.026 8.270 0.117 0.000 0.426 157 F N 1.919 121.867 119.950 -0.004 0.000 2.095 157 F HA -0.406 nan 4.527 nan 0.000 0.298 157 F C 1.362 177.132 175.800 -0.051 0.000 1.104 157 F CA 3.481 61.464 58.000 -0.028 0.000 1.232 157 F CB 0.106 39.084 39.000 -0.036 0.000 0.987 157 F HN -0.374 8.081 8.300 0.258 0.000 0.475 158 L N -1.554 119.674 121.223 0.008 0.000 2.012 158 L HA -0.440 nan 4.340 nan 0.000 0.210 158 L C 2.534 179.315 176.870 -0.148 0.000 1.073 158 L CA 2.363 57.145 54.840 -0.097 0.000 0.748 158 L CB -1.702 40.370 42.059 0.021 0.000 0.891 158 L HN -0.336 7.986 8.230 0.188 0.020 0.431 159 A N -1.242 121.537 122.820 -0.068 0.000 1.908 159 A HA -0.326 nan 4.320 nan 0.000 0.218 159 A C 2.846 180.368 177.584 -0.103 0.000 1.181 159 A CA 3.026 55.034 52.037 -0.049 0.000 0.627 159 A CB -0.656 18.346 19.000 0.002 0.000 0.818 159 A HN 0.239 8.317 8.150 -0.014 0.064 0.445 160 R N -2.668 117.738 120.500 -0.158 0.000 2.148 160 R HA -0.194 nan 4.340 nan 0.000 0.227 160 R C 1.792 177.936 176.300 -0.261 0.000 1.103 160 R CA 2.341 58.334 56.100 -0.178 0.000 0.983 160 R CB 0.081 30.283 30.300 -0.164 0.000 0.874 160 R HN 0.328 8.430 8.270 -0.150 0.078 0.451 161 T N -6.702 107.598 114.554 -0.424 0.000 3.092 161 T HA 0.188 nan 4.350 nan 0.000 0.258 161 T C 0.235 174.786 174.700 -0.248 0.000 1.031 161 T CA -1.525 60.305 62.100 -0.450 0.000 0.925 161 T CB -0.495 67.838 68.868 -0.892 0.000 1.036 161 T HN -0.226 7.598 8.240 -0.511 0.110 0.544 162 N N -0.379 118.225 118.700 -0.160 0.000 2.740 162 N HA -0.419 nan 4.740 nan 0.000 0.248 162 N C -1.383 174.103 175.510 -0.039 0.000 1.062 162 N CA 0.612 53.623 53.050 -0.065 0.000 0.704 162 N CB -0.452 38.020 38.487 -0.024 0.000 0.968 162 N HN -0.258 7.843 8.380 -0.177 0.173 0.547 163 A N -1.624 121.151 122.820 -0.075 0.000 2.337 163 A HA 0.544 nan 4.320 nan 0.000 0.331 163 A C -2.750 174.807 177.584 -0.045 0.000 1.137 163 A CA -2.341 49.674 52.037 -0.037 0.000 0.807 163 A CB 1.689 20.650 19.000 -0.066 0.000 1.250 163 A HN -0.262 7.812 8.150 -0.127 0.000 0.468 164 P HA 0.631 nan 4.420 nan 0.000 0.297 164 P C -2.078 175.123 177.300 -0.164 0.000 1.307 164 P CA -1.120 61.912 63.100 -0.114 0.000 0.773 164 P CB 1.671 33.275 31.700 -0.159 0.000 1.265 165 L N -1.801 119.314 121.223 -0.181 0.000 2.334 165 L HA 0.672 nan 4.340 nan 0.000 0.273 165 L C -1.882 174.824 176.870 -0.275 0.000 1.013 165 L CA -1.584 53.135 54.840 -0.202 0.000 0.816 165 L CB 3.525 45.472 42.059 -0.187 0.000 1.278 165 L HN 0.376 8.500 8.230 -0.176 0.000 0.431 166 M N 3.371 122.806 119.600 -0.274 0.000 2.311 166 M HA 0.611 nan 4.480 nan 0.000 0.325 166 M C -1.987 174.126 176.300 -0.312 0.000 1.061 166 M CA -1.030 54.104 55.300 -0.277 0.000 0.957 166 M CB 3.495 35.945 32.600 -0.251 0.000 1.646 166 M HN -0.187 7.961 8.290 -0.238 0.000 0.434 167 A N 2.582 125.183 122.820 -0.365 0.000 2.371 167 A HA 0.633 nan 4.320 nan 0.000 0.311 167 A C -1.948 175.491 177.584 -0.242 0.000 1.068 167 A CA -1.455 50.310 52.037 -0.454 0.000 0.744 167 A CB 2.958 21.350 19.000 -1.014 0.000 1.239 167 A HN 1.051 9.019 8.150 -0.304 0.000 0.435 168 N N 3.685 122.306 118.700 -0.131 0.000 2.437 168 N HA 0.438 nan 4.740 nan 0.000 0.243 168 N C -1.442 174.033 175.510 -0.057 0.000 1.041 168 N CA -0.427 52.581 53.050 -0.070 0.000 0.940 168 N CB 0.628 39.143 38.487 0.046 0.000 1.133 168 N HN 0.529 8.846 8.380 -0.106 0.000 0.506 169 I N 4.275 124.724 120.570 -0.202 0.000 2.354 169 I HA 0.176 nan 4.170 nan 0.000 0.286 169 I C -2.036 173.945 176.117 -0.227 0.000 1.007 169 I CA -0.645 60.581 61.300 -0.123 0.000 1.167 169 I CB 1.653 39.576 38.000 -0.128 0.000 1.320 169 I HN 0.177 8.246 8.210 -0.235 0.000 0.458 170 Y N 6.668 127.006 120.300 0.063 0.000 2.526 170 Y HA 0.277 nan 4.550 nan 0.000 0.328 170 Y C -2.162 173.769 175.900 0.052 0.000 0.995 170 Y CA -2.801 55.350 58.100 0.085 0.000 1.304 170 Y CB -0.114 38.378 38.460 0.053 0.000 1.096 170 Y HN 0.360 8.786 8.280 0.243 0.000 0.499 171 P HA -0.385 nan 4.420 nan 0.000 0.216 171 P C 0.259 177.646 177.300 0.146 0.000 1.154 171 P CA 2.776 65.950 63.100 0.123 0.000 0.865 171 P CB 0.049 31.852 31.700 0.172 0.000 0.789 172 Y N -2.574 117.710 120.300 -0.026 0.000 2.151 172 Y HA -0.428 nan 4.550 nan 0.000 0.284 172 Y C 1.284 177.180 175.900 -0.005 0.000 1.166 172 Y CA 3.886 61.790 58.100 -0.327 0.000 1.163 172 Y CB -0.279 37.663 38.460 -0.863 0.000 0.974 172 Y HN 0.087 8.467 8.280 0.197 0.018 0.511 173 L N -2.218 119.092 121.223 0.145 0.000 2.093 173 L HA -0.360 nan 4.340 nan 0.000 0.208 173 L C 2.153 179.023 176.870 0.001 0.000 1.085 173 L CA 2.204 57.085 54.840 0.067 0.000 0.755 173 L CB -1.076 41.048 42.059 0.108 0.000 0.904 173 L HN -0.598 7.695 8.230 0.289 0.111 0.435 174 A N -0.353 122.476 122.820 0.014 0.000 1.902 174 A HA -0.274 nan 4.320 nan 0.000 0.217 174 A C 2.050 179.693 177.584 0.100 0.000 1.181 174 A CA 2.848 54.878 52.037 -0.011 0.000 0.623 174 A CB -0.741 18.174 19.000 -0.142 0.000 0.818 174 A HN -0.512 7.573 8.150 0.044 0.092 0.443 175 W N -0.781 120.471 121.300 -0.080 0.000 2.381 175 W HA -0.419 nan 4.660 nan 0.000 0.301 175 W C 1.653 178.092 176.519 -0.133 0.000 1.205 175 W CA 3.393 60.700 57.345 -0.063 0.000 1.285 175 W CB 0.365 29.781 29.460 -0.073 0.000 1.133 175 W HN 0.208 8.513 8.180 0.208 0.000 0.521 176 A N -1.152 121.347 122.820 -0.535 0.000 1.972 176 A HA -0.373 nan 4.320 nan 0.000 0.219 176 A C 1.132 178.405 177.584 -0.519 0.000 1.169 176 A CA 2.404 53.915 52.037 -0.877 0.000 0.635 176 A CB -1.358 17.215 19.000 -0.712 0.000 0.810 176 A HN -0.056 7.943 8.150 -0.251 0.000 0.446 177 Y N -1.500 118.582 120.300 -0.362 0.000 2.151 177 Y HA -0.331 nan 4.550 nan 0.000 0.284 177 Y C -0.322 175.436 175.900 -0.237 0.000 1.166 177 Y CA 2.403 60.370 58.100 -0.222 0.000 1.163 177 Y CB 0.372 38.762 38.460 -0.117 0.000 0.974 177 Y HN -0.646 7.581 8.280 -0.067 0.013 0.511 178 N N -3.815 114.715 118.700 -0.285 0.000 2.751 178 N HA 0.330 nan 4.740 nan 0.000 0.238 178 N C -2.449 172.856 175.510 -0.342 0.000 1.351 178 N CA -2.439 50.423 53.050 -0.314 0.000 0.751 178 N CB -0.239 38.153 38.487 -0.159 0.000 1.342 178 N HN -0.748 7.500 8.380 -0.206 0.008 0.540 179 P HA -0.098 nan 4.420 nan 0.000 0.226 179 P C 0.141 177.353 177.300 -0.148 0.000 1.146 179 P CA 1.667 64.360 63.100 -0.679 0.000 0.773 179 P CB 0.153 31.432 31.700 -0.702 0.000 0.772 180 S N -0.849 114.781 115.700 -0.118 0.000 2.496 180 S HA -0.129 nan 4.470 nan 0.000 0.224 180 S C 0.662 175.274 174.600 0.020 0.000 0.996 180 S CA 1.604 59.791 58.200 -0.023 0.000 0.927 180 S CB -0.247 62.923 63.200 -0.048 0.000 0.774 180 S HN -0.519 7.783 8.310 -0.180 -0.100 0.524 181 A N 1.941 124.774 122.820 0.022 0.000 1.970 181 A HA -0.026 nan 4.320 nan 0.000 0.216 181 A C -0.668 176.996 177.584 0.134 0.000 1.170 181 A CA 1.691 53.770 52.037 0.071 0.000 0.645 181 A CB 0.657 19.708 19.000 0.086 0.000 0.816 181 A HN 0.121 8.165 8.150 -0.029 0.089 0.447 182 M N -5.744 113.985 119.600 0.216 0.000 2.631 182 M HA 0.459 nan 4.480 nan 0.000 0.288 182 M C -2.870 173.670 176.300 0.400 0.000 1.260 182 M CA -1.680 53.806 55.300 0.310 0.000 0.842 182 M CB 3.334 36.208 32.600 0.456 0.000 1.743 182 M HN -0.621 7.789 8.290 0.200 0.000 0.461 183 D N -1.947 118.652 120.400 0.332 0.000 2.277 183 D HA 0.076 nan 4.640 nan 0.000 0.249 183 D C 0.750 177.211 176.300 0.268 0.000 1.134 183 D CA -0.833 53.344 54.000 0.295 0.000 0.863 183 D CB 1.376 42.281 40.800 0.174 0.000 1.143 183 D HN 0.085 8.617 8.370 0.269 0.000 0.458 184 M N 4.952 124.619 119.600 0.112 0.000 2.255 184 M HA -0.432 nan 4.480 nan 0.000 0.259 184 M C 1.173 177.398 176.300 -0.124 0.000 1.071 184 M CA 3.052 58.136 55.300 -0.361 0.000 1.074 184 M CB -0.073 32.199 32.600 -0.547 0.000 1.384 184 M HN 0.770 9.224 8.290 0.272 0.000 0.415 185 G N -2.659 106.144 108.800 0.005 0.000 2.422 185 G HA2 -0.351 nan 3.960 nan 0.000 0.218 185 G HA3 -0.351 nan 3.960 nan 0.000 0.218 185 G C 0.400 175.390 174.900 0.150 0.000 1.146 185 G CA 1.945 47.071 45.100 0.042 0.000 0.769 185 G HN -0.321 8.123 8.290 0.040 -0.130 0.547 186 Y N 3.096 123.432 120.300 0.060 0.000 2.207 186 Y HA -0.428 nan 4.550 nan 0.000 0.287 186 Y C 1.067 177.008 175.900 0.070 0.000 1.156 186 Y CA 2.495 60.648 58.100 0.089 0.000 1.182 186 Y CB -0.307 38.230 38.460 0.128 0.000 0.979 186 Y HN -0.264 8.338 8.280 0.302 -0.141 0.521 187 A N -2.387 120.432 122.820 -0.002 0.000 1.975 187 A HA -0.057 nan 4.320 nan 0.000 0.215 187 A C 1.060 178.721 177.584 0.128 0.000 1.170 187 A CA 1.705 53.742 52.037 -0.000 0.000 0.656 187 A CB -0.442 18.659 19.000 0.167 0.000 0.821 187 A HN -0.741 7.368 8.150 0.107 0.106 0.449 188 L N -2.407 118.875 121.223 0.099 0.000 2.627 188 L HA -0.094 nan 4.340 nan 0.000 0.232 188 L C -0.908 176.223 176.870 0.436 0.000 1.150 188 L CA -0.356 54.564 54.840 0.133 0.000 0.917 188 L CB -0.020 41.953 42.059 -0.144 0.000 1.104 188 L HN -0.432 7.731 8.230 0.050 0.097 0.445 189 F N -4.393 115.690 119.950 0.221 0.000 3.074 189 F HA -0.334 nan 4.527 nan 0.000 0.289 189 F C -0.567 175.393 175.800 0.267 0.000 0.863 189 F CA 0.944 59.019 58.000 0.124 0.000 1.121 189 F CB -2.271 36.701 39.000 -0.046 0.000 1.169 189 F HN -0.730 7.455 8.300 -0.107 0.052 0.570 190 N N -1.881 117.064 118.700 0.408 0.000 2.588 190 N HA 0.089 nan 4.740 nan 0.000 0.298 190 N C -1.714 173.900 175.510 0.173 0.000 1.718 190 N CA -0.552 52.697 53.050 0.331 0.000 0.888 190 N CB 1.124 39.718 38.487 0.178 0.000 1.389 190 N HN -0.055 8.488 8.380 0.281 0.007 0.491 191 A N -0.456 122.476 122.820 0.185 0.000 2.295 191 A HA 0.344 nan 4.320 nan 0.000 0.318 191 A C -0.204 177.453 177.584 0.123 0.000 1.134 191 A CA -0.530 51.602 52.037 0.158 0.000 0.827 191 A CB 1.259 20.390 19.000 0.218 0.000 1.136 191 A HN 0.035 8.311 8.150 0.209 0.000 0.493 192 S N 0.581 116.336 115.700 0.092 0.000 2.371 192 S HA -0.054 nan 4.470 nan 0.000 0.224 192 S C 0.693 175.336 174.600 0.070 0.000 1.029 192 S CA 1.526 59.768 58.200 0.070 0.000 0.978 192 S CB 0.171 63.402 63.200 0.051 0.000 0.833 192 S HN 0.502 8.864 8.310 0.086 0.000 0.466 193 G N -1.998 106.847 108.800 0.076 0.000 2.682 193 G HA2 0.124 nan 3.960 nan 0.000 0.303 193 G HA3 0.124 nan 3.960 nan 0.000 0.303 193 G C -2.229 172.724 174.900 0.088 0.000 1.341 193 G CA -0.663 44.482 45.100 0.074 0.000 0.784 193 G HN -0.542 7.795 8.290 0.078 0.000 0.497 194 T N 1.135 115.738 114.554 0.082 0.000 2.777 194 T HA -0.169 nan 4.350 nan 0.000 0.273 194 T C -0.423 174.318 174.700 0.070 0.000 1.016 194 T CA 1.207 63.365 62.100 0.095 0.000 1.156 194 T CB 0.492 69.406 68.868 0.077 0.000 1.019 194 T HN -0.095 8.186 8.240 0.068 0.000 0.503 195 V N 6.165 126.121 119.914 0.070 0.000 3.379 195 V HA 0.175 nan 4.120 nan 0.000 0.249 195 V C -0.292 175.764 176.094 -0.064 0.000 1.184 195 V CA 1.123 63.379 62.300 -0.072 0.000 1.106 195 V CB 1.627 33.257 31.823 -0.322 0.000 0.826 195 V HN 0.811 8.976 8.190 0.148 0.114 0.465 196 V N 2.087 122.045 119.914 0.075 0.000 2.525 196 V HA 0.265 nan 4.120 nan 0.000 0.299 196 V C -2.183 174.042 176.094 0.219 0.000 1.034 196 V CA -0.704 61.670 62.300 0.124 0.000 0.863 196 V CB 2.818 34.739 31.823 0.164 0.000 0.999 196 V HN -0.407 7.884 8.190 0.169 0.000 0.423 197 R N 6.687 127.277 120.500 0.150 0.000 2.239 197 R HA 0.401 nan 4.340 nan 0.000 0.332 197 R C -1.372 175.034 176.300 0.176 0.000 0.988 197 R CA -1.277 54.919 56.100 0.160 0.000 0.859 197 R CB 0.629 30.982 30.300 0.088 0.000 1.148 197 R HN 0.311 8.639 8.270 0.097 0.000 0.482 198 D N 8.133 128.701 120.400 0.280 0.000 2.473 198 D HA 0.170 nan 4.640 nan 0.000 0.226 198 D C 0.087 176.558 176.300 0.285 0.000 1.089 198 D CA -1.611 52.545 54.000 0.260 0.000 0.883 198 D CB 1.404 42.387 40.800 0.305 0.000 1.029 198 D HN 0.598 9.105 8.370 0.380 0.091 0.517 199 G N 7.122 116.026 108.800 0.173 0.000 2.574 199 G HA2 -0.422 nan 3.960 nan 0.000 0.301 199 G HA3 -0.422 nan 3.960 nan 0.000 0.301 199 G C -0.621 174.319 174.900 0.066 0.000 1.166 199 G CA 1.333 46.517 45.100 0.140 0.000 0.971 199 G HN 0.171 8.537 8.290 0.126 0.000 0.542 200 A N 4.201 127.000 122.820 -0.035 0.000 2.500 200 A HA 0.322 nan 4.320 nan 0.000 0.267 200 A C -1.032 176.260 177.584 -0.487 0.000 1.290 200 A CA -0.269 51.596 52.037 -0.287 0.000 0.928 200 A CB 0.865 19.616 19.000 -0.415 0.000 1.066 200 A HN 0.235 8.427 8.150 0.069 0.000 0.516 201 Y N -1.314 119.018 120.300 0.053 0.000 2.393 201 Y HA 0.081 nan 4.550 nan 0.000 0.341 201 Y C -1.629 174.291 175.900 0.035 0.000 0.988 201 Y CA -1.136 56.971 58.100 0.011 0.000 1.078 201 Y CB 2.639 41.129 38.460 0.049 0.000 1.203 201 Y HN -0.234 8.016 8.280 0.267 0.190 0.453 202 G N 0.430 109.253 108.800 0.040 0.000 2.544 202 G HA2 0.407 nan 3.960 nan 0.000 0.313 202 G HA3 0.407 nan 3.960 nan 0.000 0.313 202 G C -1.917 172.943 174.900 -0.066 0.000 1.316 202 G CA -0.847 44.299 45.100 0.077 0.000 0.944 202 G HN -0.054 8.213 8.290 -0.037 0.000 0.489 203 Y N 2.163 122.579 120.300 0.192 0.000 2.320 203 Y HA 0.066 nan 4.550 nan 0.000 0.334 203 Y C -0.243 175.810 175.900 0.256 0.000 1.055 203 Y CA -0.671 57.574 58.100 0.242 0.000 1.143 203 Y CB 2.376 41.004 38.460 0.279 0.000 1.193 203 Y HN 0.750 9.249 8.280 0.531 0.100 0.477 204 Q N 2.895 122.907 119.800 0.353 0.000 2.189 204 Q HA 0.046 nan 4.340 nan 0.000 0.223 204 Q C -2.155 174.070 176.000 0.376 0.000 0.828 204 Q CA -1.024 54.970 55.803 0.318 0.000 0.967 204 Q CB 1.180 30.045 28.738 0.211 0.000 1.139 204 Q HN 0.529 8.994 8.270 0.324 0.000 0.497 205 N N -6.371 112.557 118.700 0.380 0.000 2.555 205 N HA 0.103 nan 4.740 nan 0.000 0.265 205 N C -0.989 174.411 175.510 -0.184 0.000 1.135 205 N CA -0.123 52.943 53.050 0.027 0.000 0.925 205 N CB 2.003 40.398 38.487 -0.154 0.000 1.662 205 N HN -0.756 7.896 8.380 0.453 0.000 0.489 206 L N 0.045 120.811 121.223 -0.761 0.000 2.261 206 L HA -0.306 nan 4.340 nan 0.000 0.216 206 L C 0.491 177.265 176.870 -0.160 0.000 1.114 206 L CA 3.135 57.617 54.840 -0.597 0.000 0.777 206 L CB 0.102 41.788 42.059 -0.622 0.000 0.910 206 L HN 0.244 7.772 8.230 -0.990 0.107 0.440 207 F N 0.464 120.257 119.950 -0.262 0.000 2.084 207 F HA -0.488 nan 4.527 nan 0.000 0.296 207 F C 1.102 176.953 175.800 0.085 0.000 1.111 207 F CA 4.073 62.034 58.000 -0.065 0.000 1.224 207 F CB -0.037 38.934 39.000 -0.049 0.000 0.991 207 F HN -0.750 7.496 8.300 -0.181 -0.054 0.471 208 D N -1.210 119.405 120.400 0.358 0.000 2.092 208 D HA -0.368 nan 4.640 nan 0.000 0.193 208 D C 2.676 179.179 176.300 0.338 0.000 0.994 208 D CA 3.621 57.886 54.000 0.442 0.000 0.828 208 D CB -0.681 40.482 40.800 0.604 0.000 0.963 208 D HN 0.241 9.219 8.370 0.373 -0.383 0.450 209 T N 2.545 117.250 114.554 0.251 0.000 2.653 209 T HA -0.369 nan 4.350 nan 0.000 0.268 209 T C 2.352 177.039 174.700 -0.022 0.000 1.035 209 T CA 4.675 66.732 62.100 -0.072 0.000 1.154 209 T CB -0.486 68.432 68.868 0.082 0.000 0.862 209 T HN -0.414 8.044 8.240 0.364 0.000 0.441 210 T N 4.632 119.173 114.554 -0.020 0.000 2.674 210 T HA -0.247 nan 4.350 nan 0.000 0.265 210 T C 1.722 176.445 174.700 0.038 0.000 1.039 210 T CA 4.482 66.547 62.100 -0.058 0.000 1.150 210 T CB -0.568 68.207 68.868 -0.155 0.000 0.864 210 T HN -0.546 7.670 8.240 -0.040 0.000 0.427 211 V N 2.351 122.253 119.914 -0.020 0.000 2.282 211 V HA -0.529 nan 4.120 nan 0.000 0.249 211 V C 1.827 178.036 176.094 0.191 0.000 1.057 211 V CA 4.676 66.994 62.300 0.031 0.000 1.032 211 V CB -0.877 30.920 31.823 -0.044 0.000 0.645 211 V HN 0.036 8.124 8.190 -0.170 0.000 0.447 212 D N -1.585 118.957 120.400 0.236 0.000 2.178 212 D HA -0.195 nan 4.640 nan 0.000 0.202 212 D C 2.142 178.538 176.300 0.159 0.000 0.974 212 D CA 3.216 57.394 54.000 0.295 0.000 0.841 212 D CB -0.659 40.346 40.800 0.343 0.000 0.953 212 D HN 0.045 8.535 8.370 0.199 0.000 0.478 213 A N -0.164 122.680 122.820 0.040 0.000 1.930 213 A HA -0.210 nan 4.320 nan 0.000 0.217 213 A C 2.093 179.609 177.584 -0.113 0.000 1.175 213 A CA 2.902 54.905 52.037 -0.057 0.000 0.627 213 A CB -0.697 18.259 19.000 -0.073 0.000 0.815 213 A HN -0.207 7.889 8.150 0.030 0.072 0.443 214 F N -1.109 118.783 119.950 -0.097 0.000 2.134 214 F HA -0.381 nan 4.527 nan 0.000 0.299 214 F C 1.724 177.409 175.800 -0.191 0.000 1.097 214 F CA 4.295 62.192 58.000 -0.171 0.000 1.264 214 F CB -0.143 38.713 39.000 -0.241 0.000 1.001 214 F HN -0.129 8.123 8.300 0.100 0.108 0.479 215 Y N -1.700 118.628 120.300 0.048 0.000 2.207 215 Y HA -0.480 nan 4.550 nan 0.000 0.287 215 Y C 2.718 178.605 175.900 -0.020 0.000 1.156 215 Y CA 4.423 62.491 58.100 -0.053 0.000 1.182 215 Y CB -0.777 37.515 38.460 -0.281 0.000 0.979 215 Y HN -0.236 8.057 8.280 0.179 0.094 0.521 216 T N 1.391 116.019 114.554 0.123 0.000 2.777 216 T HA -0.373 nan 4.350 nan 0.000 0.266 216 T C 1.590 176.241 174.700 -0.081 0.000 1.040 216 T CA 4.665 66.782 62.100 0.027 0.000 1.141 216 T CB -0.636 68.222 68.868 -0.016 0.000 0.868 216 T HN -0.387 7.913 8.240 0.120 0.012 0.444 217 A N 1.592 124.273 122.820 -0.232 0.000 1.897 217 A HA -0.137 nan 4.320 nan 0.000 0.215 217 A C 1.710 179.070 177.584 -0.373 0.000 1.181 217 A CA 2.911 54.627 52.037 -0.535 0.000 0.620 217 A CB -0.775 17.543 19.000 -1.137 0.000 0.821 217 A HN -0.353 7.671 8.150 -0.210 0.000 0.443 218 M N -2.898 116.619 119.600 -0.137 0.000 2.159 218 M HA -0.391 nan 4.480 nan 0.000 0.263 218 M C 2.524 178.907 176.300 0.137 0.000 1.063 218 M CA 3.356 58.718 55.300 0.104 0.000 1.110 218 M CB 0.108 32.785 32.600 0.128 0.000 1.374 218 M HN 0.244 8.473 8.290 -0.101 0.000 0.411 219 G N -2.504 106.352 108.800 0.094 0.000 2.422 219 G HA2 -0.286 nan 3.960 nan 0.000 0.218 219 G HA3 -0.286 nan 3.960 nan 0.000 0.218 219 G C 0.846 175.782 174.900 0.061 0.000 1.146 219 G CA 1.883 47.037 45.100 0.089 0.000 0.769 219 G HN -0.083 8.120 8.290 0.064 0.125 0.547 220 K N -0.252 120.169 120.400 0.035 0.000 2.574 220 K HA -0.184 nan 4.320 nan 0.000 0.193 220 K C 0.234 176.706 176.600 -0.212 0.000 1.035 220 K CA 1.647 57.887 56.287 -0.079 0.000 0.982 220 K CB -0.199 32.227 32.500 -0.124 0.000 0.795 220 K HN -0.639 7.519 8.250 0.028 0.109 0.491 221 H N -3.297 115.798 119.070 0.042 0.000 2.750 221 H HA 0.207 nan 4.556 nan 0.000 0.252 221 H C -0.789 174.577 175.328 0.064 0.000 1.176 221 H CA -0.773 55.316 56.048 0.067 0.000 0.987 221 H CB 0.235 30.069 29.762 0.121 0.000 1.810 221 H HN -0.708 7.550 8.280 0.262 0.179 0.630 222 G N -0.921 107.958 108.800 0.131 0.000 2.204 222 G HA2 -0.266 nan 3.960 nan 0.000 0.244 222 G HA3 -0.266 nan 3.960 nan 0.000 0.244 222 G C -0.200 174.763 174.900 0.105 0.000 1.062 222 G CA 0.252 45.410 45.100 0.097 0.000 0.798 222 G HN -0.436 7.817 8.290 0.103 0.098 0.496 223 G N -2.653 106.221 108.800 0.125 0.000 3.453 223 G HA2 0.245 nan 3.960 nan 0.000 0.263 223 G HA3 0.245 nan 3.960 nan 0.000 0.263 223 G C 0.516 175.491 174.900 0.126 0.000 1.060 223 G CA -0.988 44.183 45.100 0.119 0.000 0.793 223 G HN -0.237 8.138 8.290 0.141 0.000 0.532 224 S N 1.164 116.932 115.700 0.113 0.000 2.493 224 S HA -0.243 nan 4.470 nan 0.000 0.243 224 S C 0.650 175.318 174.600 0.114 0.000 0.991 224 S CA 2.682 60.954 58.200 0.120 0.000 0.957 224 S CB -0.376 62.875 63.200 0.085 0.000 0.756 224 S HN 0.389 8.757 8.310 0.097 0.000 0.521 225 S N -2.349 113.410 115.700 0.097 0.000 2.523 225 S HA 0.117 nan 4.470 nan 0.000 0.217 225 S C -0.068 174.588 174.600 0.093 0.000 0.996 225 S CA -0.138 58.111 58.200 0.082 0.000 0.921 225 S CB 1.150 64.381 63.200 0.053 0.000 0.829 225 S HN -0.326 7.960 8.310 0.090 0.078 0.495 226 V N 3.431 123.410 119.914 0.109 0.000 2.546 226 V HA -0.003 nan 4.120 nan 0.000 0.284 226 V C -0.753 175.434 176.094 0.154 0.000 1.050 226 V CA 0.055 62.409 62.300 0.090 0.000 0.981 226 V CB 0.417 32.274 31.823 0.056 0.000 0.990 226 V HN -0.256 7.821 8.190 0.120 0.185 0.474 227 K N 4.234 124.702 120.400 0.113 0.000 2.095 227 K HA 0.242 nan 4.320 nan 0.000 0.252 227 K C -1.733 174.849 176.600 -0.030 0.000 0.977 227 K CA -1.206 55.180 56.287 0.165 0.000 0.900 227 K CB 2.278 34.866 32.500 0.147 0.000 1.060 227 K HN 0.193 8.480 8.250 0.061 0.000 0.449 228 L N 1.131 122.282 121.223 -0.120 0.000 2.317 228 L HA 0.678 nan 4.340 nan 0.000 0.281 228 L C -1.753 175.040 176.870 -0.128 0.000 1.024 228 L CA -0.890 53.765 54.840 -0.308 0.000 0.810 228 L CB 2.173 43.834 42.059 -0.664 0.000 1.240 228 L HN -0.283 8.015 8.230 0.113 0.000 0.427 229 V N 6.855 126.678 119.914 -0.152 0.000 2.495 229 V HA 0.443 nan 4.120 nan 0.000 0.298 229 V C -1.186 174.878 176.094 -0.049 0.000 1.031 229 V CA -1.518 60.764 62.300 -0.030 0.000 0.871 229 V CB 2.754 34.544 31.823 -0.055 0.000 0.988 229 V HN 0.915 8.860 8.190 -0.234 0.104 0.432 230 V N 7.553 127.515 119.914 0.079 0.000 2.338 230 V HA 0.242 nan 4.120 nan 0.000 0.255 230 V C -0.208 175.991 176.094 0.176 0.000 1.082 230 V CA -0.907 61.443 62.300 0.083 0.000 0.951 230 V CB -1.671 30.301 31.823 0.248 0.000 1.102 230 V HN 0.675 8.960 8.190 0.158 0.000 0.489 231 S N 5.267 120.997 115.700 0.051 0.000 2.561 231 S HA -0.088 nan 4.470 nan 0.000 0.225 231 S C -0.205 174.473 174.600 0.130 0.000 0.977 231 S CA 1.391 59.618 58.200 0.045 0.000 0.926 231 S CB 0.822 63.944 63.200 -0.130 0.000 0.769 231 S HN 0.492 8.667 8.310 -0.057 0.102 0.533 232 E N -1.135 119.125 120.200 0.100 0.000 2.381 232 E HA 0.255 nan 4.350 nan 0.000 0.286 232 E C -2.806 173.692 176.600 -0.170 0.000 0.960 232 E CA 0.277 56.723 56.400 0.075 0.000 0.793 232 E CB 4.482 34.182 29.700 0.001 0.000 1.225 232 E HN -0.902 7.420 8.360 0.054 0.070 0.420 233 S N 1.419 117.061 115.700 -0.097 0.000 2.556 233 S HA 0.501 nan 4.470 nan 0.000 0.280 233 S C -2.306 172.429 174.600 0.224 0.000 1.141 233 S CA -0.176 57.929 58.200 -0.158 0.000 0.883 233 S CB 2.153 65.512 63.200 0.266 0.000 1.103 233 S HN -0.041 8.362 8.310 0.155 0.000 0.453 234 G N 2.804 111.819 108.800 0.358 0.000 2.430 234 G HA2 0.201 nan 3.960 nan 0.000 0.300 234 G HA3 0.201 nan 3.960 nan 0.000 0.300 234 G C -3.708 171.575 174.900 0.639 0.000 1.330 234 G CA 0.432 45.939 45.100 0.679 0.000 0.813 234 G HN -0.159 8.230 8.290 0.165 0.000 0.487 235 W N -1.300 120.255 121.300 0.424 0.000 3.439 235 W HA 0.363 nan 4.660 nan 0.000 0.323 235 W C -3.418 172.993 176.519 -0.180 0.000 1.174 235 W CA -2.638 54.721 57.345 0.024 0.000 1.224 235 W CB 3.105 32.505 29.460 -0.100 0.000 1.348 235 W HN 0.251 8.884 8.180 0.755 0.000 0.498 236 P HA 0.235 nan 4.420 nan 0.000 0.282 236 P C -1.057 176.120 177.300 -0.204 0.000 1.249 236 P CA -0.642 62.029 63.100 -0.713 0.000 0.806 236 P CB 1.365 32.297 31.700 -1.280 0.000 0.984 237 S N 0.229 115.870 115.700 -0.098 0.000 2.577 237 S HA -0.009 nan 4.470 nan 0.000 0.219 237 S C -0.601 174.004 174.600 0.008 0.000 0.962 237 S CA 0.387 58.605 58.200 0.030 0.000 0.921 237 S CB 0.706 63.988 63.200 0.136 0.000 0.789 237 S HN 0.118 8.337 8.310 -0.152 0.000 0.497 238 G N -1.512 107.245 108.800 -0.072 0.000 2.377 238 G HA2 0.056 nan 3.960 nan 0.000 0.297 238 G HA3 0.056 nan 3.960 nan 0.000 0.297 238 G C -1.458 173.393 174.900 -0.081 0.000 1.547 238 G CA 0.222 45.303 45.100 -0.031 0.000 0.833 238 G HN -0.922 7.206 8.290 -0.184 0.052 0.583 239 G N -1.471 107.312 108.800 -0.029 0.000 2.184 239 G HA2 -0.243 nan 3.960 nan 0.000 0.206 239 G HA3 -0.243 nan 3.960 nan 0.000 0.206 239 G C -1.279 173.617 174.900 -0.007 0.000 0.995 239 G CA -0.007 45.076 45.100 -0.028 0.000 0.651 239 G HN 0.373 8.666 8.290 0.005 0.000 0.511 240 G N -3.192 105.621 108.800 0.023 0.000 2.506 240 G HA2 0.020 nan 3.960 nan 0.000 0.292 240 G HA3 0.020 nan 3.960 nan 0.000 0.292 240 G C -2.229 172.766 174.900 0.159 0.000 1.425 240 G CA -0.198 44.951 45.100 0.082 0.000 0.788 240 G HN -0.679 7.624 8.290 0.021 0.000 0.490 241 T N 1.684 116.352 114.554 0.190 0.000 2.891 241 T HA -0.216 nan 4.350 nan 0.000 0.296 241 T C 1.130 176.115 174.700 0.474 0.000 1.025 241 T CA 1.619 63.882 62.100 0.271 0.000 1.149 241 T CB -0.121 68.862 68.868 0.192 0.000 1.007 241 T HN 0.043 8.363 8.240 0.133 0.000 0.528 242 A N 3.586 126.659 122.820 0.422 0.000 3.413 242 A HA -0.401 nan 4.320 nan 0.000 0.268 242 A C -0.742 177.135 177.584 0.488 0.000 1.128 242 A CA 1.417 53.730 52.037 0.461 0.000 1.062 242 A CB -0.969 18.327 19.000 0.493 0.000 1.121 242 A HN 0.689 9.031 8.150 0.321 0.000 0.895 243 A N -1.439 121.560 122.820 0.298 0.000 2.527 243 A HA 0.220 nan 4.320 nan 0.000 0.313 243 A C -1.955 175.699 177.584 0.117 0.000 1.410 243 A CA 0.047 52.160 52.037 0.127 0.000 1.060 243 A CB -0.170 18.800 19.000 -0.050 0.000 1.137 243 A HN -0.118 7.996 8.150 0.272 0.199 0.542 244 T N -0.981 113.660 114.554 0.144 0.000 2.843 244 T HA 0.460 nan 4.350 nan 0.000 0.302 244 T C -2.220 172.505 174.700 0.042 0.000 1.232 244 T CA -2.014 60.135 62.100 0.083 0.000 1.009 244 T CB 1.202 70.111 68.868 0.068 0.000 1.254 244 T HN -0.646 7.731 8.240 0.229 0.000 0.504 245 P HA -0.100 nan 4.420 nan 0.000 0.218 245 P C 0.564 177.778 177.300 -0.144 0.000 1.149 245 P CA 2.530 65.637 63.100 0.012 0.000 0.817 245 P CB -0.035 31.747 31.700 0.138 0.000 0.785 246 A N -2.662 120.107 122.820 -0.085 0.000 1.873 246 A HA -0.232 nan 4.320 nan 0.000 0.215 246 A C 2.375 179.847 177.584 -0.187 0.000 1.186 246 A CA 2.926 54.895 52.037 -0.113 0.000 0.616 246 A CB -0.692 18.265 19.000 -0.072 0.000 0.823 246 A HN -0.108 8.004 8.150 -0.032 0.018 0.442 247 N N -1.255 117.324 118.700 -0.202 0.000 2.171 247 N HA -0.253 nan 4.740 nan 0.000 0.184 247 N C 2.002 177.167 175.510 -0.576 0.000 1.021 247 N CA 2.487 55.310 53.050 -0.377 0.000 0.854 247 N CB -0.506 37.858 38.487 -0.205 0.000 0.994 247 N HN -0.522 7.789 8.380 -0.116 0.000 0.426 248 A N 0.461 123.049 122.820 -0.386 0.000 1.930 248 A HA -0.207 nan 4.320 nan 0.000 0.217 248 A C 1.932 179.124 177.584 -0.652 0.000 1.175 248 A CA 3.019 54.843 52.037 -0.355 0.000 0.627 248 A CB -0.648 18.204 19.000 -0.246 0.000 0.815 248 A HN 0.006 7.901 8.150 -0.272 0.092 0.443 249 R N -1.188 118.798 120.500 -0.856 0.000 2.073 249 R HA -0.252 nan 4.340 nan 0.000 0.229 249 R C 1.899 177.940 176.300 -0.432 0.000 1.120 249 R CA 2.993 58.661 56.100 -0.719 0.000 0.967 249 R CB 0.001 30.026 30.300 -0.458 0.000 0.862 249 R HN -0.148 7.683 8.270 -0.714 0.010 0.436 250 F N 0.784 120.433 119.950 -0.502 0.000 2.095 250 F HA -0.395 nan 4.527 nan 0.000 0.298 250 F C 1.542 177.013 175.800 -0.548 0.000 1.104 250 F CA 3.931 61.603 58.000 -0.545 0.000 1.232 250 F CB 0.007 38.755 39.000 -0.420 0.000 0.987 250 F HN -0.454 7.620 8.300 -0.230 0.089 0.475 251 Y N -0.564 119.559 120.300 -0.296 0.000 2.089 251 Y HA -0.596 nan 4.550 nan 0.000 0.282 251 Y C 1.575 177.416 175.900 -0.097 0.000 1.139 251 Y CA 4.349 62.373 58.100 -0.127 0.000 1.123 251 Y CB 0.204 38.570 38.460 -0.157 0.000 0.980 251 Y HN 0.187 8.351 8.280 -0.194 0.000 0.493 252 N N -2.070 116.546 118.700 -0.140 0.000 2.120 252 N HA -0.394 nan 4.740 nan 0.000 0.188 252 N C 2.474 177.781 175.510 -0.338 0.000 1.024 252 N CA 3.137 56.107 53.050 -0.135 0.000 0.852 252 N CB -0.627 37.920 38.487 0.100 0.000 1.003 252 N HN -0.050 8.300 8.380 -0.051 0.000 0.424 253 Q N 0.213 119.753 119.800 -0.433 0.000 2.084 253 Q HA -0.268 nan 4.340 nan 0.000 0.202 253 Q C 2.620 178.314 176.000 -0.510 0.000 0.978 253 Q CA 3.056 58.577 55.803 -0.469 0.000 0.844 253 Q CB -0.213 28.225 28.738 -0.501 0.000 0.898 253 Q HN 0.203 8.222 8.270 -0.418 0.000 0.426 254 H N -0.248 118.410 119.070 -0.687 0.000 2.421 254 H HA -0.219 nan 4.556 nan 0.000 0.298 254 H C 2.662 177.323 175.328 -1.112 0.000 1.087 254 H CA 1.968 57.481 56.048 -0.891 0.000 1.330 254 H CB -0.268 28.881 29.762 -1.021 0.000 1.388 254 H HN -0.471 7.277 8.280 -0.887 0.000 0.526 255 L N 0.773 121.442 121.223 -0.923 0.000 1.989 255 L HA -0.320 nan 4.340 nan 0.000 0.211 255 L C 1.481 178.066 176.870 -0.475 0.000 1.071 255 L CA 3.226 57.592 54.840 -0.790 0.000 0.749 255 L CB -0.619 41.132 42.059 -0.514 0.000 0.890 255 L HN 0.011 7.659 8.230 -0.814 0.093 0.431 256 I N -2.645 117.712 120.570 -0.356 0.000 2.151 256 I HA -0.672 nan 4.170 nan 0.000 0.243 256 I C 1.974 177.955 176.117 -0.226 0.000 1.080 256 I CA 4.341 65.499 61.300 -0.237 0.000 1.339 256 I CB -0.482 37.378 38.000 -0.234 0.000 1.039 256 I HN -0.222 7.767 8.210 -0.368 0.000 0.409 257 N N -2.613 115.924 118.700 -0.272 0.000 2.270 257 N HA -0.226 nan 4.740 nan 0.000 0.181 257 N C 1.897 177.262 175.510 -0.241 0.000 1.016 257 N CA 2.461 55.374 53.050 -0.228 0.000 0.870 257 N CB 0.190 38.547 38.487 -0.216 0.000 0.979 257 N HN -0.363 7.820 8.380 -0.327 0.000 0.431 258 H N 1.495 120.313 119.070 -0.419 0.000 2.307 258 H HA -0.141 nan 4.556 nan 0.000 0.303 258 H C 2.112 177.316 175.328 -0.206 0.000 1.073 258 H CA 3.667 59.489 56.048 -0.376 0.000 1.338 258 H CB 0.783 30.155 29.762 -0.650 0.000 1.389 258 H HN -0.137 7.698 8.280 -0.376 0.219 0.503 259 V N -4.549 115.296 119.914 -0.115 0.000 2.439 259 V HA -0.398 nan 4.120 nan 0.000 0.253 259 V C 2.032 178.112 176.094 -0.024 0.000 1.074 259 V CA 3.632 65.931 62.300 -0.001 0.000 1.076 259 V CB -1.634 30.207 31.823 0.031 0.000 0.664 259 V HN 0.129 8.221 8.190 -0.162 0.000 0.461 260 G N -1.094 107.655 108.800 -0.086 0.000 2.470 260 G HA2 -0.315 nan 3.960 nan 0.000 0.220 260 G HA3 -0.315 nan 3.960 nan 0.000 0.220 260 G C 0.501 175.360 174.900 -0.070 0.000 1.121 260 G CA 1.608 46.672 45.100 -0.059 0.000 0.766 260 G HN 0.042 8.229 8.290 -0.124 0.029 0.553 261 R N -0.758 119.650 120.500 -0.153 0.000 2.080 261 R HA -0.155 nan 4.340 nan 0.000 0.222 261 R C 0.518 176.786 176.300 -0.054 0.000 1.107 261 R CA 1.529 57.543 56.100 -0.143 0.000 0.980 261 R CB 0.813 30.955 30.300 -0.263 0.000 0.879 261 R HN -0.270 7.814 8.270 -0.244 0.040 0.439 262 G N -3.409 105.381 108.800 -0.016 0.000 2.472 262 G HA2 -0.341 nan 3.960 nan 0.000 0.205 262 G HA3 -0.341 nan 3.960 nan 0.000 0.205 262 G C -2.409 172.642 174.900 0.252 0.000 1.270 262 G CA -0.984 44.208 45.100 0.153 0.000 0.974 262 G HN -0.785 7.442 8.290 -0.106 0.000 0.542 263 T N -3.446 111.279 114.554 0.285 0.000 2.940 263 T HA 0.555 nan 4.350 nan 0.000 0.288 263 T C -1.390 173.415 174.700 0.175 0.000 1.045 263 T CA -2.896 59.398 62.100 0.323 0.000 1.018 263 T CB 1.202 70.321 68.868 0.418 0.000 1.151 263 T HN -0.223 8.065 8.240 0.258 0.107 0.529 264 P HA -0.174 nan 4.420 nan 0.000 0.217 264 P C -0.000 177.307 177.300 0.013 0.000 1.162 264 P CA 1.893 64.985 63.100 -0.013 0.000 0.901 264 P CB 0.302 31.781 31.700 -0.368 0.000 0.793 265 R N -5.516 114.922 120.500 -0.102 0.000 2.300 265 R HA -0.017 nan 4.340 nan 0.000 0.199 265 R C 0.565 176.460 176.300 -0.676 0.000 0.920 265 R CA 0.688 56.529 56.100 -0.430 0.000 1.046 265 R CB 0.338 30.296 30.300 -0.570 0.000 0.984 265 R HN -0.317 8.263 8.270 0.068 -0.269 0.493 266 H N 0.095 119.128 119.070 -0.062 0.000 2.488 266 H HA 0.308 4.865 4.556 0.003 0.000 0.237 266 H C -2.277 173.053 175.328 0.003 0.000 1.395 266 H CA -2.564 53.423 56.048 -0.103 0.000 1.491 266 H CB 0.213 29.839 29.762 -0.226 0.000 1.567 266 H HN -0.136 nan 8.280 nan 0.000 0.508 267 P HA 0.230 nan 4.420 nan 0.000 0.285 267 P C -0.867 176.471 177.300 0.064 0.000 1.259 267 P CA -0.822 62.314 63.100 0.060 0.000 0.794 267 P CB 0.717 32.432 31.700 0.025 0.000 0.940 268 G N 3.002 111.842 108.800 0.067 0.000 2.521 268 G HA2 -0.237 nan 3.960 nan 0.000 0.589 268 G HA3 -0.237 nan 3.960 nan 0.000 0.589 268 G C -1.872 173.081 174.900 0.088 0.000 1.501 268 G CA -0.169 44.971 45.100 0.066 0.000 0.887 268 G HN 0.154 8.362 8.290 0.062 0.119 0.654 269 A N 2.611 125.471 122.820 0.066 0.000 2.584 269 A HA -0.122 nan 4.320 nan 0.000 0.239 269 A C 0.225 177.883 177.584 0.124 0.000 1.043 269 A CA 1.210 53.292 52.037 0.075 0.000 0.756 269 A CB 0.415 19.445 19.000 0.050 0.000 0.963 269 A HN 0.198 8.376 8.150 0.048 0.000 0.511 270 I N 3.251 123.917 120.570 0.160 0.000 2.315 270 I HA 0.019 nan 4.170 nan 0.000 0.291 270 I C -0.254 175.971 176.117 0.178 0.000 1.006 270 I CA -0.684 60.741 61.300 0.208 0.000 1.265 270 I CB 1.254 39.444 38.000 0.317 0.000 1.387 270 I HN 0.010 8.311 8.210 0.151 0.000 0.475 271 E N 8.031 128.336 120.200 0.175 0.000 2.376 271 E HA -0.108 nan 4.350 nan 0.000 0.266 271 E C -1.450 175.266 176.600 0.193 0.000 1.009 271 E CA 0.728 57.228 56.400 0.167 0.000 0.902 271 E CB 1.099 30.948 29.700 0.248 0.000 0.972 271 E HN 0.376 8.844 8.360 0.180 0.000 0.439 272 T N 6.730 121.338 114.554 0.089 0.000 2.912 272 T HA 0.554 nan 4.350 nan 0.000 0.299 272 T C -1.838 172.839 174.700 -0.039 0.000 1.052 272 T CA -0.477 61.711 62.100 0.146 0.000 0.996 272 T CB 2.175 71.138 68.868 0.157 0.000 1.070 272 T HN -0.011 8.186 8.240 -0.071 0.000 0.465 273 Y N 1.971 122.371 120.300 0.167 0.000 2.338 273 Y HA 0.377 nan 4.550 nan 0.000 0.333 273 Y C -0.678 175.352 175.900 0.216 0.000 0.968 273 Y CA -1.564 56.647 58.100 0.185 0.000 1.123 273 Y CB 2.784 41.351 38.460 0.178 0.000 1.165 273 Y HN 0.030 8.536 8.280 0.377 0.000 0.452 274 I N 3.243 124.001 120.570 0.314 0.000 2.395 274 I HA 0.019 nan 4.170 nan 0.000 0.289 274 I C -1.416 174.930 176.117 0.382 0.000 1.023 274 I CA -0.409 61.089 61.300 0.329 0.000 1.350 274 I CB 1.543 39.711 38.000 0.281 0.000 1.409 274 I HN 0.669 8.914 8.210 0.251 0.116 0.507 275 F N 10.239 130.359 119.950 0.282 0.000 2.371 275 F HA 0.185 nan 4.527 nan 0.000 0.363 275 F C -2.698 173.322 175.800 0.367 0.000 1.122 275 F CA -1.230 56.941 58.000 0.284 0.000 1.129 275 F CB 1.074 40.196 39.000 0.203 0.000 1.173 275 F HN 0.387 8.878 8.300 0.499 0.109 0.489 276 A N 5.523 128.302 122.820 -0.069 0.000 2.581 276 A HA 0.446 nan 4.320 nan 0.000 0.290 276 A C -1.622 175.868 177.584 -0.157 0.000 1.119 276 A CA -1.019 50.796 52.037 -0.370 0.000 0.670 276 A CB 2.625 20.920 19.000 -1.174 0.000 1.280 276 A HN -0.295 7.915 8.150 0.101 0.000 0.425 277 M N 0.240 119.744 119.600 -0.160 0.000 2.073 277 M HA -0.288 nan 4.480 nan 0.000 0.258 277 M C -1.140 174.838 176.300 -0.537 0.000 1.070 277 M CA 3.230 58.297 55.300 -0.388 0.000 1.103 277 M CB 0.874 33.133 32.600 -0.567 0.000 1.321 277 M HN 0.141 8.387 8.290 -0.073 0.000 0.405 278 F N -7.467 112.526 119.950 0.072 0.000 2.631 278 F HA 0.289 nan 4.527 nan 0.000 0.328 278 F C -0.514 175.319 175.800 0.055 0.000 1.067 278 F CA -1.972 56.074 58.000 0.076 0.000 0.969 278 F CB 2.803 41.864 39.000 0.101 0.000 1.332 278 F HN -0.718 7.628 8.300 0.077 0.000 0.490 279 N N -0.242 118.627 118.700 0.283 0.000 2.518 279 N HA -0.009 nan 4.740 nan 0.000 0.266 279 N C -1.290 174.355 175.510 0.225 0.000 1.196 279 N CA -0.077 53.094 53.050 0.203 0.000 0.947 279 N CB 0.665 39.258 38.487 0.177 0.000 1.098 279 N HN 0.002 8.580 8.380 0.330 0.000 0.450 280 E N 1.815 122.138 120.200 0.205 0.000 2.114 280 E HA 0.157 nan 4.350 nan 0.000 0.266 280 E C -0.254 176.431 176.600 0.142 0.000 0.896 280 E CA -1.091 55.415 56.400 0.177 0.000 0.750 280 E CB 1.422 31.235 29.700 0.188 0.000 1.121 280 E HN 0.365 8.856 8.360 0.217 0.000 0.413 281 N N 6.418 125.184 118.700 0.111 0.000 2.461 281 N HA -0.141 nan 4.740 nan 0.000 0.188 281 N C 0.292 175.844 175.510 0.071 0.000 1.134 281 N CA 2.202 55.304 53.050 0.087 0.000 0.878 281 N CB -0.326 38.204 38.487 0.072 0.000 0.972 281 N HN 0.663 9.105 8.380 0.102 0.000 0.456 282 Q N -2.263 117.581 119.800 0.073 0.000 2.319 282 Q HA 0.100 nan 4.340 nan 0.000 0.202 282 Q C -0.456 175.582 176.000 0.064 0.000 0.896 282 Q CA -0.369 55.469 55.803 0.058 0.000 0.942 282 Q CB 0.304 29.071 28.738 0.048 0.000 1.083 282 Q HN -0.272 7.991 8.270 0.085 0.057 0.510 283 K N 1.015 121.467 120.400 0.087 0.000 2.098 283 K HA 0.111 nan 4.320 nan 0.000 0.244 283 K C -0.745 175.902 176.600 0.079 0.000 1.014 283 K CA -0.674 55.670 56.287 0.095 0.000 0.917 283 K CB 0.779 33.369 32.500 0.149 0.000 1.072 283 K HN -0.778 7.479 8.250 0.101 0.054 0.477 284 D N 1.089 121.533 120.400 0.073 0.000 2.399 284 D HA -0.004 nan 4.640 nan 0.000 0.241 284 D C -0.733 175.602 176.300 0.060 0.000 1.133 284 D CA 0.293 54.327 54.000 0.057 0.000 0.890 284 D CB 0.564 41.393 40.800 0.048 0.000 1.201 284 D HN -0.094 8.323 8.370 0.079 0.000 0.432 285 S N 0.551 116.279 115.700 0.046 0.000 2.558 285 S HA -0.138 nan 4.470 nan 0.000 0.287 285 S C 0.378 174.999 174.600 0.035 0.000 1.321 285 S CA 1.719 59.943 58.200 0.040 0.000 1.048 285 S CB 0.275 63.493 63.200 0.031 0.000 0.844 285 S HN 0.044 8.378 8.310 0.039 0.000 0.512 286 G N 1.596 110.410 108.800 0.023 0.000 2.255 286 G HA2 -0.151 nan 3.960 nan 0.000 0.216 286 G HA3 -0.151 nan 3.960 nan 0.000 0.216 286 G C -0.032 174.845 174.900 -0.038 0.000 1.307 286 G CA -0.527 44.576 45.100 0.005 0.000 1.162 286 G HN -0.264 8.039 8.290 0.022 0.000 0.494 287 V N -1.504 118.360 119.914 -0.084 0.000 2.809 287 V HA -0.025 nan 4.120 nan 0.000 0.256 287 V C 1.290 177.197 176.094 -0.310 0.000 1.080 287 V CA 2.130 64.258 62.300 -0.287 0.000 1.102 287 V CB -0.276 31.294 31.823 -0.421 0.000 0.705 287 V HN 0.406 8.577 8.190 -0.033 0.000 0.475 288 E N -0.790 119.436 120.200 0.043 0.000 2.209 288 E HA -0.320 nan 4.350 nan 0.000 0.196 288 E C 1.610 178.369 176.600 0.266 0.000 0.993 288 E CA 2.904 59.498 56.400 0.323 0.000 0.819 288 E CB -0.849 29.011 29.700 0.267 0.000 0.745 288 E HN 0.352 8.724 8.360 0.064 0.026 0.477 289 Q N -3.464 116.398 119.800 0.103 0.000 2.222 289 Q HA 0.004 nan 4.340 nan 0.000 0.206 289 Q C 0.208 176.249 176.000 0.068 0.000 0.877 289 Q CA 0.409 56.283 55.803 0.117 0.000 0.958 289 Q CB 0.220 29.013 28.738 0.091 0.000 1.075 289 Q HN -0.791 7.449 8.270 0.030 0.048 0.483 290 N N -0.920 117.743 118.700 -0.062 0.000 2.466 290 N HA 0.259 nan 4.740 nan 0.000 0.272 290 N C -1.126 174.263 175.510 -0.201 0.000 1.455 290 N CA -0.307 52.669 53.050 -0.123 0.000 0.875 290 N CB 0.630 39.010 38.487 -0.177 0.000 1.372 290 N HN 0.203 8.317 8.380 -0.167 0.165 0.492 291 W N -0.316 121.043 121.300 0.098 0.000 2.737 291 W HA 0.005 nan 4.660 nan 0.000 0.262 291 W C 0.535 177.092 176.519 0.063 0.000 1.282 291 W CA 0.867 58.291 57.345 0.133 0.000 1.386 291 W CB 0.294 29.910 29.460 0.260 0.000 1.099 291 W HN -0.245 8.092 8.180 0.262 0.000 0.621 292 G N -1.256 107.646 108.800 0.170 0.000 2.414 292 G HA2 -0.142 nan 3.960 nan 0.000 0.236 292 G HA3 -0.142 nan 3.960 nan 0.000 0.236 292 G C 0.030 174.852 174.900 -0.131 0.000 1.293 292 G CA -0.005 45.109 45.100 0.023 0.000 0.869 292 G HN -0.764 7.695 8.290 0.171 -0.066 0.556 293 L N 2.448 123.522 121.223 -0.248 0.000 2.341 293 L HA 0.052 nan 4.340 nan 0.000 0.214 293 L C -0.456 175.837 176.870 -0.961 0.000 1.115 293 L CA 1.535 56.008 54.840 -0.612 0.000 0.820 293 L CB 0.661 42.436 42.059 -0.473 0.000 0.944 293 L HN 0.005 8.015 8.230 -0.183 0.110 0.452 294 F N -4.314 115.389 119.950 -0.411 0.000 2.611 294 F HA 0.473 nan 4.527 nan 0.000 0.324 294 F C -1.545 174.201 175.800 -0.089 0.000 1.061 294 F CA -1.645 56.179 58.000 -0.293 0.000 0.954 294 F CB 3.822 42.656 39.000 -0.276 0.000 1.301 294 F HN -0.719 7.372 8.300 -0.225 0.074 0.482 295 Y N -0.047 120.457 120.300 0.340 0.000 2.354 295 Y HA 0.213 nan 4.550 nan 0.000 0.322 295 Y C -0.722 175.355 175.900 0.295 0.000 1.253 295 Y CA -0.459 57.793 58.100 0.253 0.000 1.272 295 Y CB -0.302 38.249 38.460 0.153 0.000 1.255 295 Y HN 0.724 9.258 8.280 0.422 0.000 0.500 296 P HA -0.206 nan 4.420 nan 0.000 0.216 296 P C -0.903 176.416 177.300 0.031 0.000 1.150 296 P CA 2.724 65.818 63.100 -0.009 0.000 0.843 296 P CB -0.151 31.531 31.700 -0.031 0.000 0.787 297 N N -5.007 113.768 118.700 0.125 0.000 2.635 297 N HA -0.176 nan 4.740 nan 0.000 0.191 297 N C -0.111 175.474 175.510 0.125 0.000 1.155 297 N CA 0.491 53.595 53.050 0.089 0.000 0.927 297 N CB -0.631 37.896 38.487 0.067 0.000 0.976 297 N HN 0.117 8.587 8.380 0.183 0.019 0.448 298 M N -7.599 112.114 119.600 0.189 0.000 2.949 298 M HA -0.600 nan 4.480 nan 0.000 0.194 298 M C -0.624 175.834 176.300 0.262 0.000 0.618 298 M CA 2.305 57.702 55.300 0.162 0.000 0.742 298 M CB -1.522 31.102 32.600 0.041 0.000 2.662 298 M HN 0.098 8.308 8.290 0.232 0.219 0.291 299 Q N -2.279 117.730 119.800 0.349 0.000 2.352 299 Q HA -0.008 nan 4.340 nan 0.000 0.260 299 Q C -0.232 176.043 176.000 0.458 0.000 0.976 299 Q CA -0.484 55.562 55.803 0.406 0.000 0.881 299 Q CB 1.175 30.128 28.738 0.358 0.000 1.235 299 Q HN -0.094 8.678 8.270 0.321 -0.309 0.419 300 H N 1.855 121.058 119.070 0.223 0.000 2.790 300 H HA -0.179 nan 4.556 nan 0.000 0.358 300 H C 0.043 175.211 175.328 -0.266 0.000 1.103 300 H CA 1.820 57.707 56.048 -0.268 0.000 1.426 300 H CB 0.416 29.986 29.762 -0.319 0.000 1.424 300 H HN 0.318 8.968 8.280 0.618 0.000 0.599 301 V N 3.945 123.538 119.914 -0.535 0.000 2.788 301 V HA -0.122 nan 4.120 nan 0.000 0.251 301 V C -0.694 175.304 176.094 -0.160 0.000 1.068 301 V CA 2.341 64.353 62.300 -0.481 0.000 1.090 301 V CB 0.537 31.942 31.823 -0.697 0.000 0.710 301 V HN 0.786 8.368 8.190 -0.842 0.104 0.467 302 Y N -7.468 112.777 120.300 -0.092 0.000 2.604 302 Y HA 0.362 nan 4.550 nan 0.000 0.331 302 Y C -3.604 172.223 175.900 -0.121 0.000 1.158 302 Y CA -3.904 54.147 58.100 -0.081 0.000 1.056 302 Y CB -0.629 37.777 38.460 -0.090 0.000 1.330 302 Y HN -0.643 7.056 8.280 -0.950 0.011 0.457 303 P HA 0.130 nan 4.420 nan 0.000 0.276 303 P C -1.986 175.253 177.300 -0.102 0.000 1.230 303 P CA 0.025 63.038 63.100 -0.145 0.000 0.776 303 P CB 0.425 32.046 31.700 -0.133 0.000 0.888 304 I N 0.837 121.283 120.570 -0.206 0.000 2.802 304 I HA 0.195 nan 4.170 nan 0.000 0.298 304 I C -1.615 174.234 176.117 -0.446 0.000 1.176 304 I CA -1.474 59.608 61.300 -0.363 0.000 1.025 304 I CB 4.105 41.757 38.000 -0.580 0.000 1.243 304 I HN 0.043 8.117 8.210 -0.226 0.000 0.424 305 N N 4.736 123.158 118.700 -0.463 0.000 2.518 305 N HA 0.202 nan 4.740 nan 0.000 0.254 305 N C -1.516 173.777 175.510 -0.362 0.000 0.979 305 N CA -0.735 52.139 53.050 -0.293 0.000 0.930 305 N CB 1.214 39.593 38.487 -0.179 0.000 1.152 305 N HN -0.220 8.061 8.380 -0.466 -0.180 0.505 306 F N 0.000 119.917 119.950 -0.055 0.000 2.286 306 F HA 0.000 nan 4.527 nan 0.000 0.279 306 F CA 0.000 57.961 58.000 -0.064 0.000 1.383 306 F CB 0.000 38.961 39.000 -0.064 0.000 1.145 306 F HN 0.000 8.406 8.300 0.177 0.000 0.574