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 3p2u_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTLTLTGTG GAQGVPAWGC ECAACARARR SPQYRRQPCS GVVKFNDAIT DATA SEQUENCE LIDAGLHDLA DRWSPGSFQQ FLLTHYHMDH VQGLFPLRWG VGDPIPVYGP DATA SEQUENCE PDEQGCDDLF KHPGLLDFSH TVEPFVVFDL QGLQVTPLPL NHSKLTFGYL DATA SEQUENCE LETAHSRVAW LSDTAGLPEK TLKFLRNNQP QVMVMDCSHP PRADAPRNHC DATA SEQUENCE DLNTVLALNQ VIRSPRVILT HISHQFDAWL MENALPSGFE VGFDGMEIG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.715 174.600 0.192 0.000 1.055 2 S CA 0.000 58.240 58.200 0.067 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 L N 2.498 123.835 121.223 0.190 0.000 2.376 3 L HA 0.890 5.241 4.340 0.018 0.000 0.275 3 L C -0.641 176.291 176.870 0.103 0.000 0.987 3 L CA 0.311 55.264 54.840 0.188 0.000 0.828 3 L CB 1.937 44.081 42.059 0.142 0.000 1.249 3 L HN 1.121 nan 8.230 nan 0.000 0.409 4 T N 2.816 117.422 114.554 0.087 0.000 2.928 4 T HA 0.744 5.105 4.350 0.018 0.000 0.296 4 T C -0.657 174.076 174.700 0.055 0.000 1.000 4 T CA -0.657 61.480 62.100 0.063 0.000 0.989 4 T CB 1.238 70.138 68.868 0.054 0.000 1.005 4 T HN 0.349 nan 8.240 nan 0.000 0.442 5 L N 1.948 123.205 121.223 0.056 0.000 2.332 5 L HA 0.828 5.179 4.340 0.018 0.000 0.269 5 L C 0.408 177.311 176.870 0.055 0.000 1.016 5 L CA -0.443 54.435 54.840 0.063 0.000 0.809 5 L CB 2.146 44.274 42.059 0.116 0.000 1.280 5 L HN 0.837 nan 8.230 nan 0.000 0.447 6 T N 1.768 116.359 114.554 0.061 0.000 2.881 6 T HA 0.528 4.889 4.350 0.018 0.000 0.290 6 T C -0.579 174.174 174.700 0.089 0.000 1.000 6 T CA -0.509 61.618 62.100 0.045 0.000 0.978 6 T CB 1.035 69.929 68.868 0.044 0.000 0.997 6 T HN 0.263 nan 8.240 nan 0.000 0.443 7 L N 3.712 124.969 121.223 0.057 0.000 2.295 7 L HA 0.277 4.628 4.340 0.018 0.000 0.288 7 L C 1.869 178.777 176.870 0.063 0.000 1.079 7 L CA -0.515 54.397 54.840 0.121 0.000 0.830 7 L CB 0.372 42.443 42.059 0.020 0.000 1.200 7 L HN 0.886 nan 8.230 nan 0.000 0.438 8 T N -1.355 113.260 114.554 0.102 0.000 3.014 8 T HA 0.128 4.489 4.350 0.018 0.000 0.263 8 T C 0.819 175.551 174.700 0.053 0.000 1.078 8 T CA 0.392 62.531 62.100 0.065 0.000 1.135 8 T CB 0.305 69.215 68.868 0.070 0.000 0.895 8 T HN 0.598 nan 8.240 nan 0.000 0.480 9 G N 0.363 109.211 108.800 0.080 0.000 2.682 9 G HA2 0.483 4.454 3.960 0.018 0.000 0.300 9 G HA3 0.483 4.454 3.960 0.018 0.000 0.300 9 G C 0.067 175.008 174.900 0.068 0.000 1.391 9 G CA -0.190 44.940 45.100 0.050 0.000 0.990 9 G HN 0.196 nan 8.290 nan 0.000 0.501 10 T N -1.230 113.346 114.554 0.036 0.000 3.111 10 T HA 0.467 4.828 4.350 0.018 0.000 0.284 10 T C 0.943 175.641 174.700 -0.003 0.000 0.983 10 T CA 0.511 62.630 62.100 0.032 0.000 0.900 10 T CB 0.651 69.545 68.868 0.043 0.000 1.132 10 T HN 0.886 nan 8.240 nan 0.000 0.531 11 G N -0.037 108.728 108.800 -0.058 0.000 2.552 11 G HA2 0.685 4.656 3.960 0.018 0.000 0.318 11 G HA3 0.685 4.656 3.960 0.018 0.000 0.318 11 G C 0.179 174.837 174.900 -0.403 0.000 1.240 11 G CA -0.383 44.635 45.100 -0.136 0.000 1.002 11 G HN 0.449 nan 8.290 nan 0.000 0.493 12 G N -1.735 106.772 108.800 -0.488 0.000 2.583 12 G HA2 0.511 4.482 3.960 0.018 0.000 0.280 12 G HA3 0.511 4.482 3.960 0.018 0.000 0.280 12 G C 1.325 176.065 174.900 -0.268 0.000 1.376 12 G CA 0.603 45.250 45.100 -0.754 0.000 1.043 12 G HN 1.026 nan 8.290 nan 0.000 0.538 13 A N -1.196 121.563 122.820 -0.101 0.000 1.940 13 A HA -0.148 4.183 4.320 0.018 0.000 0.219 13 A C 2.218 179.788 177.584 -0.023 0.000 1.176 13 A CA 2.287 54.313 52.037 -0.018 0.000 0.631 13 A CB -0.657 18.377 19.000 0.056 0.000 0.814 13 A HN 0.673 nan 8.150 nan 0.000 0.446 14 Q N -1.019 118.769 119.800 -0.020 0.000 2.167 14 Q HA 0.242 4.593 4.340 0.018 0.000 0.202 14 Q C 0.997 176.975 176.000 -0.036 0.000 0.970 14 Q CA 0.883 56.675 55.803 -0.019 0.000 0.855 14 Q CB -0.320 28.406 28.738 -0.021 0.000 0.911 14 Q HN 0.989 nan 8.270 nan 0.000 0.438 15 G N -0.544 108.227 108.800 -0.049 0.000 2.829 15 G HA2 -0.210 3.761 3.960 0.018 0.000 0.628 15 G HA3 -0.210 3.761 3.960 0.018 0.000 0.628 15 G C -0.982 173.909 174.900 -0.015 0.000 1.412 15 G CA -0.348 44.734 45.100 -0.030 0.000 0.864 15 G HN 0.331 nan 8.290 nan 0.000 0.544 16 V N 2.599 122.528 119.914 0.024 0.000 2.483 16 V HA 0.608 4.739 4.120 0.018 0.000 0.297 16 V C -1.753 174.383 176.094 0.070 0.000 1.027 16 V CA -0.902 61.431 62.300 0.056 0.000 0.855 16 V CB 2.177 34.059 31.823 0.098 0.000 0.995 16 V HN 0.838 nan 8.190 nan 0.000 0.424 17 P HA 0.322 nan 4.420 nan 0.000 0.275 17 P C -0.437 176.876 177.300 0.023 0.000 1.228 17 P CA -0.125 63.009 63.100 0.056 0.000 0.786 17 P CB 1.316 33.061 31.700 0.075 0.000 0.927 18 A N 3.287 126.062 122.820 -0.075 0.000 2.425 18 A HA 0.127 4.458 4.320 0.018 0.000 0.249 18 A C -0.299 177.321 177.584 0.061 0.000 1.084 18 A CA -0.472 51.498 52.037 -0.112 0.000 0.781 18 A CB -0.345 18.374 19.000 -0.468 0.000 1.019 18 A HN 0.617 nan 8.150 nan 0.000 0.490 19 W N 2.398 123.652 121.300 -0.075 0.000 2.347 19 W HA 0.381 5.051 4.660 0.018 0.000 0.333 19 W C 1.214 177.717 176.519 -0.026 0.000 1.383 19 W CA 1.256 58.580 57.345 -0.037 0.000 1.283 19 W CB -0.030 29.415 29.460 -0.026 0.000 1.253 19 W HN 1.646 nan 8.180 nan 0.000 0.563 20 G N 2.965 111.591 108.800 -0.291 0.000 2.234 20 G HA2 -0.355 3.616 3.960 0.018 0.000 0.260 20 G HA3 -0.355 3.616 3.960 0.018 0.000 0.260 20 G C 0.389 175.204 174.900 -0.142 0.000 0.987 20 G CA 0.009 44.895 45.100 -0.357 0.000 0.625 20 G HN 0.915 nan 8.290 nan 0.000 0.532 21 C N 1.347 120.615 119.300 -0.053 0.000 2.593 21 C HA 0.616 5.087 4.460 0.018 0.000 0.409 21 C C 1.244 176.250 174.990 0.027 0.000 1.304 21 C CA 0.085 59.112 59.018 0.015 0.000 2.007 21 C CB 0.365 28.149 27.740 0.073 0.000 2.614 21 C HN 0.465 nan 8.230 nan 0.000 0.585 22 E N 3.325 123.543 120.200 0.031 0.000 2.789 22 E HA 0.112 4.473 4.350 0.018 0.000 0.208 22 E C 0.685 177.306 176.600 0.034 0.000 0.988 22 E CA -0.234 56.179 56.400 0.023 0.000 1.092 22 E CB 0.164 29.863 29.700 -0.001 0.000 1.066 22 E HN 0.903 nan 8.360 nan 0.000 0.465 23 C N -1.189 118.153 119.300 0.069 0.000 2.758 23 C HA 0.430 4.901 4.460 0.018 0.000 0.371 23 C C 2.308 177.318 174.990 0.034 0.000 1.342 23 C CA 0.168 59.219 59.018 0.055 0.000 2.257 23 C CB 0.691 28.475 27.740 0.075 0.000 2.621 23 C HN 0.447 nan 8.230 nan 0.000 0.730 24 A N 1.680 124.506 122.820 0.010 0.000 1.917 24 A HA 0.072 4.403 4.320 0.018 0.000 0.219 24 A C 2.412 179.979 177.584 -0.028 0.000 1.182 24 A CA 2.859 54.886 52.037 -0.017 0.000 0.633 24 A CB -1.361 17.622 19.000 -0.029 0.000 0.819 24 A HN 1.668 nan 8.150 nan 0.000 0.448 25 A N -1.271 121.553 122.820 0.007 0.000 1.897 25 A HA -0.095 4.236 4.320 0.018 0.000 0.215 25 A C 2.309 179.912 177.584 0.033 0.000 1.181 25 A CA 1.559 53.602 52.037 0.010 0.000 0.620 25 A CB -1.139 17.903 19.000 0.070 0.000 0.821 25 A HN 0.605 nan 8.150 nan 0.000 0.443 26 C N -0.949 118.401 119.300 0.084 0.000 2.446 26 C HA 0.138 4.609 4.460 0.018 0.000 0.277 26 C C 3.303 178.317 174.990 0.040 0.000 1.275 26 C CA 0.604 59.670 59.018 0.080 0.000 1.727 26 C CB -1.264 26.540 27.740 0.108 0.000 2.010 26 C HN 0.692 nan 8.230 nan 0.000 0.486 27 A N 0.731 123.563 122.820 0.020 0.000 1.902 27 A HA -0.239 4.093 4.320 0.018 0.000 0.217 27 A C 2.263 179.834 177.584 -0.022 0.000 1.181 27 A CA 1.921 53.959 52.037 0.001 0.000 0.623 27 A CB -0.661 18.334 19.000 -0.009 0.000 0.818 27 A HN 0.656 nan 8.150 nan 0.000 0.443 28 R N -0.367 120.092 120.500 -0.069 0.000 2.081 28 R HA -0.104 4.247 4.340 0.018 0.000 0.235 28 R C 2.196 178.451 176.300 -0.074 0.000 1.131 28 R CA 1.509 57.519 56.100 -0.150 0.000 0.960 28 R CB -0.399 29.695 30.300 -0.343 0.000 0.856 28 R HN 0.427 nan 8.270 nan 0.000 0.436 29 A N 0.706 123.525 122.820 -0.002 0.000 2.015 29 A HA -0.073 4.258 4.320 0.018 0.000 0.219 29 A C 2.066 179.707 177.584 0.095 0.000 1.163 29 A CA 0.906 53.007 52.037 0.107 0.000 0.646 29 A CB -0.309 18.764 19.000 0.122 0.000 0.806 29 A HN 0.320 nan 8.150 nan 0.000 0.448 30 R N -0.666 119.871 120.500 0.062 0.000 2.090 30 R HA -0.014 4.337 4.340 0.018 0.000 0.228 30 R C 2.317 178.650 176.300 0.055 0.000 1.110 30 R CA 1.205 57.341 56.100 0.060 0.000 0.973 30 R CB -0.201 30.127 30.300 0.048 0.000 0.869 30 R HN 0.488 nan 8.270 nan 0.000 0.440 31 R N -0.432 120.094 120.500 0.044 0.000 2.090 31 R HA 0.030 4.381 4.340 0.018 0.000 0.228 31 R C 0.793 177.135 176.300 0.071 0.000 1.110 31 R CA 0.784 56.909 56.100 0.041 0.000 0.973 31 R CB 0.087 30.397 30.300 0.017 0.000 0.869 31 R HN -0.089 nan 8.270 nan 0.000 0.440 32 S N 0.011 115.782 115.700 0.119 0.000 2.774 32 S HA 0.290 4.771 4.470 0.018 0.000 0.297 32 S C -2.278 172.443 174.600 0.201 0.000 1.143 32 S CA -1.820 56.488 58.200 0.179 0.000 1.090 32 S CB 1.560 64.944 63.200 0.306 0.000 1.019 32 S HN -0.168 nan 8.310 nan 0.000 0.482 33 P HA -0.098 nan 4.420 nan 0.000 0.221 33 P C 1.059 178.392 177.300 0.056 0.000 1.145 33 P CA 0.949 64.100 63.100 0.085 0.000 0.795 33 P CB 0.158 31.890 31.700 0.054 0.000 0.775 34 Q N -1.958 117.833 119.800 -0.014 0.000 2.297 34 Q HA -0.160 4.191 4.340 0.018 0.000 0.208 34 Q C 1.160 177.029 176.000 -0.219 0.000 0.981 34 Q CA 1.436 57.138 55.803 -0.168 0.000 0.876 34 Q CB -0.961 27.571 28.738 -0.343 0.000 0.921 34 Q HN 0.468 nan 8.270 nan 0.000 0.446 35 Y N -0.551 119.758 120.300 0.015 0.000 2.457 35 Y HA 0.195 4.755 4.550 0.017 0.000 0.263 35 Y C 0.327 176.253 175.900 0.043 0.000 1.164 35 Y CA -0.384 57.730 58.100 0.024 0.000 1.274 35 Y CB 0.336 38.804 38.460 0.013 0.000 1.097 35 Y HN -0.122 nan 8.280 nan 0.000 0.523 36 R N 1.347 121.944 120.500 0.162 0.000 2.643 36 R HA 0.309 4.660 4.340 0.018 0.000 0.270 36 R C -0.201 176.159 176.300 0.099 0.000 1.061 36 R CA 0.034 56.206 56.100 0.120 0.000 1.107 36 R CB 0.454 30.810 30.300 0.094 0.000 0.999 36 R HN 0.100 nan 8.270 nan 0.000 0.460 37 R N 2.226 122.773 120.500 0.079 0.000 2.435 37 R HA 0.182 4.533 4.340 0.018 0.000 0.308 37 R C -0.446 175.866 176.300 0.020 0.000 0.975 37 R CA -0.645 55.487 56.100 0.054 0.000 0.867 37 R CB 2.000 32.332 30.300 0.053 0.000 1.171 37 R HN 0.504 nan 8.270 nan 0.000 0.470 38 Q N 2.360 122.164 119.800 0.007 0.000 2.185 38 Q HA 0.344 4.695 4.340 0.018 0.000 0.225 38 Q C -2.245 173.725 176.000 -0.050 0.000 0.983 38 Q CA -2.070 53.718 55.803 -0.024 0.000 0.950 38 Q CB 0.812 29.521 28.738 -0.048 0.000 1.176 38 Q HN 0.198 nan 8.270 nan 0.000 0.510 39 P HA -0.084 nan 4.420 nan 0.000 0.264 39 P C -0.473 176.776 177.300 -0.085 0.000 1.183 39 P CA 0.043 63.068 63.100 -0.124 0.000 0.763 39 P CB 0.280 31.900 31.700 -0.133 0.000 0.807 40 C N 4.968 124.215 119.300 -0.089 0.000 2.531 40 C HA 0.297 4.768 4.460 0.018 0.000 0.401 40 C C 0.450 175.580 174.990 0.234 0.000 1.473 40 C CA 0.886 59.974 59.018 0.116 0.000 1.472 40 C CB -2.632 25.284 27.740 0.292 0.000 2.429 40 C HN 0.691 nan 8.230 nan 0.000 0.620 41 S N 4.309 120.204 115.700 0.325 0.000 2.587 41 S HA 0.890 5.371 4.470 0.018 0.000 0.269 41 S C -0.672 174.088 174.600 0.267 0.000 1.154 41 S CA -0.136 58.221 58.200 0.262 0.000 0.824 41 S CB 1.210 64.464 63.200 0.091 0.000 1.118 41 S HN 1.489 nan 8.310 nan 0.000 0.462 42 G N -0.436 108.334 108.800 -0.050 0.000 2.684 42 G HA2 0.761 4.732 3.960 0.018 0.000 0.290 42 G HA3 0.761 4.732 3.960 0.018 0.000 0.290 42 G C -1.186 173.590 174.900 -0.206 0.000 1.425 42 G CA -0.307 44.724 45.100 -0.115 0.000 0.822 42 G HN 1.911 nan 8.290 nan 0.000 0.482 43 V N -1.632 118.214 119.914 -0.114 0.000 2.525 43 V HA 0.797 4.928 4.120 0.018 0.000 0.299 43 V C -0.736 175.304 176.094 -0.089 0.000 1.034 43 V CA -0.954 61.270 62.300 -0.125 0.000 0.863 43 V CB 1.207 33.037 31.823 0.013 0.000 0.999 43 V HN 0.646 nan 8.190 nan 0.000 0.423 44 V N 4.609 124.438 119.914 -0.141 0.000 2.427 44 V HA 0.571 4.702 4.120 0.018 0.000 0.286 44 V C 0.076 176.148 176.094 -0.037 0.000 1.034 44 V CA -0.496 61.755 62.300 -0.082 0.000 0.893 44 V CB 1.606 33.350 31.823 -0.131 0.000 0.982 44 V HN 1.038 nan 8.190 nan 0.000 0.452 45 K N 4.282 124.698 120.400 0.027 0.000 2.450 45 K HA 0.510 4.841 4.320 0.018 0.000 0.257 45 K C -1.816 174.865 176.600 0.136 0.000 0.953 45 K CA -0.563 55.760 56.287 0.060 0.000 0.844 45 K CB 1.201 33.735 32.500 0.058 0.000 1.103 45 K HN 0.515 nan 8.250 nan 0.000 0.429 46 F N 7.027 126.946 119.950 -0.053 0.000 2.403 46 F HA 0.357 4.894 4.527 0.017 0.000 0.355 46 F C 0.231 176.006 175.800 -0.041 0.000 1.119 46 F CA -0.392 57.577 58.000 -0.052 0.000 1.007 46 F CB 0.080 39.035 39.000 -0.076 0.000 1.194 46 F HN 0.850 nan 8.300 nan 0.000 0.443 47 N N 3.097 121.567 118.700 -0.382 0.000 1.424 47 N HA -0.321 4.430 4.740 0.018 0.000 0.147 47 N C 0.414 175.831 175.510 -0.154 0.000 0.709 47 N CA 1.715 54.563 53.050 -0.337 0.000 1.052 47 N CB -0.736 37.431 38.487 -0.533 0.000 1.281 47 N HN 0.603 nan 8.380 nan 0.000 0.478 48 D N 1.663 121.981 120.400 -0.136 0.000 2.350 48 D HA 0.298 4.949 4.640 0.018 0.000 0.213 48 D C 0.387 176.669 176.300 -0.030 0.000 1.031 48 D CA 0.545 54.509 54.000 -0.061 0.000 0.861 48 D CB -0.044 40.723 40.800 -0.055 0.000 0.926 48 D HN 0.574 nan 8.370 nan 0.000 0.520 49 A N 0.962 123.760 122.820 -0.037 0.000 2.328 49 A HA 0.517 4.848 4.320 0.018 0.000 0.284 49 A C 0.033 177.618 177.584 0.001 0.000 1.160 49 A CA -0.233 51.797 52.037 -0.010 0.000 0.818 49 A CB 0.279 19.285 19.000 0.010 0.000 1.087 49 A HN 0.069 nan 8.150 nan 0.000 0.504 50 I N 2.111 122.666 120.570 -0.025 0.000 2.406 50 I HA 0.343 4.524 4.170 0.018 0.000 0.290 50 I C -0.210 175.816 176.117 -0.151 0.000 0.999 50 I CA -0.189 61.069 61.300 -0.070 0.000 1.124 50 I CB 2.339 40.306 38.000 -0.055 0.000 1.289 50 I HN 0.533 nan 8.210 nan 0.000 0.441 51 T N 6.804 121.231 114.554 -0.212 0.000 2.792 51 T HA 0.500 4.861 4.350 0.018 0.000 0.280 51 T C -0.453 174.001 174.700 -0.411 0.000 0.990 51 T CA -0.492 61.438 62.100 -0.283 0.000 0.960 51 T CB 1.346 70.064 68.868 -0.250 0.000 0.939 51 T HN 0.097 nan 8.240 nan 0.000 0.439 52 L N 3.987 124.866 121.223 -0.572 0.000 2.261 52 L HA 0.452 4.803 4.340 0.018 0.000 0.289 52 L C 0.041 176.728 176.870 -0.305 0.000 1.059 52 L CA -0.128 54.359 54.840 -0.587 0.000 0.816 52 L CB 0.360 41.803 42.059 -1.027 0.000 1.191 52 L HN 0.621 nan 8.230 nan 0.000 0.431 53 I N 4.638 125.004 120.570 -0.339 0.000 2.322 53 I HA 0.179 4.360 4.170 0.018 0.000 0.292 53 I C -0.318 175.698 176.117 -0.168 0.000 1.060 53 I CA -0.270 60.813 61.300 -0.362 0.000 1.309 53 I CB 0.153 37.653 38.000 -0.833 0.000 1.415 53 I HN 0.611 nan 8.210 nan 0.000 0.492 54 D N 4.857 125.257 120.400 -0.001 0.000 10.579 54 D HA -0.194 4.457 4.640 0.018 0.000 0.361 54 D C -0.270 176.072 176.300 0.071 0.000 3.052 54 D CA 0.996 55.046 54.000 0.083 0.000 2.480 54 D CB -0.084 40.851 40.800 0.225 0.000 1.162 54 D HN 0.753 nan 8.370 nan 0.000 0.997 55 A N 0.155 122.988 122.820 0.022 0.000 3.106 55 A HA 0.607 4.938 4.320 0.018 0.000 0.227 55 A C 1.097 178.679 177.584 -0.003 0.000 0.920 55 A CA 0.667 52.702 52.037 -0.004 0.000 1.088 55 A CB 0.234 19.108 19.000 -0.209 0.000 1.233 55 A HN 0.628 nan 8.150 nan 0.000 0.503 56 G N -0.127 108.664 108.800 -0.015 0.000 2.623 56 G HA2 0.263 4.234 3.960 0.018 0.000 0.214 56 G HA3 0.263 4.234 3.960 0.018 0.000 0.214 56 G C 0.681 175.565 174.900 -0.027 0.000 1.138 56 G CA 0.162 45.241 45.100 -0.035 0.000 0.794 56 G HN 0.471 nan 8.290 nan 0.000 0.535 57 L N 0.795 121.995 121.223 -0.038 0.000 2.467 57 L HA 0.200 4.551 4.340 0.018 0.000 0.270 57 L C 1.464 178.299 176.870 -0.058 0.000 1.205 57 L CA -0.469 54.298 54.840 -0.122 0.000 0.828 57 L CB 0.751 42.754 42.059 -0.093 0.000 1.101 57 L HN 0.411 nan 8.230 nan 0.000 0.479 58 H N -1.364 117.737 119.070 0.052 0.000 2.551 58 H HA 0.057 4.616 4.556 0.005 0.000 0.271 58 H C 0.130 175.501 175.328 0.071 0.000 0.984 58 H CA -0.137 55.945 56.048 0.057 0.000 1.164 58 H CB -0.241 29.540 29.762 0.031 0.000 1.437 58 H HN 0.627 nan 8.280 nan 0.000 0.550 59 D N 0.698 121.170 120.400 0.121 0.000 2.696 59 D HA 0.043 4.694 4.640 0.018 0.000 0.269 59 D C 1.065 177.444 176.300 0.132 0.000 1.319 59 D CA -0.393 53.702 54.000 0.158 0.000 0.826 59 D CB -0.574 40.312 40.800 0.143 0.000 1.086 59 D HN 0.371 nan 8.370 nan 0.000 0.481 60 L N 0.444 121.769 121.223 0.171 0.000 2.083 60 L HA -0.089 4.262 4.340 0.018 0.000 0.209 60 L C 2.490 179.538 176.870 0.295 0.000 1.083 60 L CA 1.490 56.495 54.840 0.275 0.000 0.752 60 L CB -0.340 41.883 42.059 0.274 0.000 0.899 60 L HN 0.186 nan 8.230 nan 0.000 0.433 61 A N -0.629 122.327 122.820 0.226 0.000 2.125 61 A HA -0.184 4.147 4.320 0.018 0.000 0.219 61 A C 1.760 179.436 177.584 0.154 0.000 1.156 61 A CA 1.649 53.810 52.037 0.206 0.000 0.671 61 A CB -0.300 18.804 19.000 0.174 0.000 0.794 61 A HN 0.388 nan 8.150 nan 0.000 0.459 62 D N -1.042 119.427 120.400 0.115 0.000 2.355 62 D HA 0.033 4.684 4.640 0.018 0.000 0.206 62 D C 2.008 178.292 176.300 -0.028 0.000 1.010 62 D CA 0.455 54.485 54.000 0.051 0.000 0.875 62 D CB -0.091 40.737 40.800 0.047 0.000 0.966 62 D HN 0.447 nan 8.370 nan 0.000 0.512 63 R N -0.768 119.692 120.500 -0.067 0.000 2.173 63 R HA 0.074 4.425 4.340 0.018 0.000 0.208 63 R C 0.138 176.057 176.300 -0.635 0.000 1.035 63 R CA 0.582 56.448 56.100 -0.390 0.000 1.004 63 R CB 0.390 30.410 30.300 -0.468 0.000 0.917 63 R HN 0.078 nan 8.270 nan 0.000 0.462 64 W N -0.145 121.192 121.300 0.062 0.000 3.033 64 W HA 0.342 5.019 4.660 0.030 0.000 0.336 64 W C -0.402 176.201 176.519 0.140 0.000 1.173 64 W CA -0.859 56.559 57.345 0.122 0.000 1.185 64 W CB 1.378 30.950 29.460 0.188 0.000 1.425 64 W HN -0.206 nan 8.180 nan 0.000 0.536 65 S N 0.772 116.693 115.700 0.367 0.000 2.638 65 S HA 0.714 5.195 4.470 0.018 0.000 0.298 65 S C -2.761 171.947 174.600 0.180 0.000 1.111 65 S CA -1.804 56.530 58.200 0.224 0.000 1.027 65 S CB 1.582 64.859 63.200 0.128 0.000 1.064 65 S HN 0.129 nan 8.310 nan 0.000 0.525 66 P HA 0.309 nan 4.420 nan 0.000 0.264 66 P C 1.019 178.255 177.300 -0.107 0.000 1.193 66 P CA 1.194 64.269 63.100 -0.041 0.000 0.763 66 P CB 0.256 31.949 31.700 -0.011 0.000 0.810 67 G N 2.552 111.187 108.800 -0.275 0.000 2.217 67 G HA2 -0.298 3.673 3.960 0.018 0.000 0.246 67 G HA3 -0.298 3.673 3.960 0.018 0.000 0.246 67 G C 1.096 175.892 174.900 -0.174 0.000 0.990 67 G CA 0.451 45.414 45.100 -0.228 0.000 0.627 67 G HN 0.607 nan 8.290 nan 0.000 0.522 68 S N -0.345 115.305 115.700 -0.083 0.000 2.562 68 S HA 0.562 5.043 4.470 0.018 0.000 0.221 68 S C 0.651 175.371 174.600 0.201 0.000 0.975 68 S CA 0.719 59.002 58.200 0.137 0.000 0.918 68 S CB -0.378 63.030 63.200 0.347 0.000 0.772 68 S HN 1.572 nan 8.310 nan 0.000 0.531 69 F N -1.491 118.383 119.950 -0.127 0.000 2.629 69 F HA 0.843 5.381 4.527 0.019 0.000 0.316 69 F C 0.690 176.326 175.800 -0.274 0.000 1.081 69 F CA -1.443 56.368 58.000 -0.314 0.000 0.954 69 F CB 1.066 39.615 39.000 -0.751 0.000 1.337 69 F HN -0.361 nan 8.300 nan 0.000 0.474 70 Q N 0.089 119.806 119.800 -0.139 0.000 2.259 70 Q HA 0.193 4.544 4.340 0.018 0.000 0.201 70 Q C -0.380 175.525 176.000 -0.158 0.000 0.938 70 Q CA 1.103 56.802 55.803 -0.173 0.000 0.872 70 Q CB 0.183 28.864 28.738 -0.096 0.000 0.971 70 Q HN 0.696 nan 8.270 nan 0.000 0.494 71 Q N -1.474 118.290 119.800 -0.061 0.000 2.633 71 Q HA 0.284 4.635 4.340 0.018 0.000 0.289 71 Q C -1.331 174.618 176.000 -0.085 0.000 0.940 71 Q CA -0.602 55.193 55.803 -0.013 0.000 0.785 71 Q CB 0.183 28.986 28.738 0.109 0.000 1.467 71 Q HN 0.018 nan 8.270 nan 0.000 0.401 72 F N 0.765 120.758 119.950 0.071 0.000 2.375 72 F HA 0.575 5.111 4.527 0.015 0.000 0.333 72 F C 0.090 175.884 175.800 -0.010 0.000 1.104 72 F CA -0.760 57.216 58.000 -0.039 0.000 1.149 72 F CB 1.217 40.184 39.000 -0.054 0.000 1.190 72 F HN 0.455 nan 8.300 nan 0.000 0.533 73 L N 4.620 125.902 121.223 0.098 0.000 2.372 73 L HA 0.535 4.886 4.340 0.018 0.000 0.273 73 L C -1.458 175.423 176.870 0.019 0.000 0.989 73 L CA -0.339 54.496 54.840 -0.008 0.000 0.841 73 L CB 0.949 42.849 42.059 -0.266 0.000 1.225 73 L HN 0.436 nan 8.230 nan 0.000 0.414 74 L N 4.002 125.283 121.223 0.097 0.000 2.322 74 L HA 0.495 4.846 4.340 0.018 0.000 0.279 74 L C 1.359 178.372 176.870 0.239 0.000 1.036 74 L CA -0.244 54.640 54.840 0.074 0.000 0.807 74 L CB 1.799 43.778 42.059 -0.133 0.000 1.226 74 L HN 0.778 nan 8.230 nan 0.000 0.433 75 T N -2.724 111.983 114.554 0.255 0.000 2.937 75 T HA 0.034 4.395 4.350 0.018 0.000 0.260 75 T C 0.465 175.269 174.700 0.173 0.000 1.051 75 T CA 0.690 62.973 62.100 0.305 0.000 1.141 75 T CB -0.055 69.027 68.868 0.357 0.000 0.879 75 T HN 0.788 nan 8.240 nan 0.000 0.459 76 H N -1.818 117.145 119.070 -0.178 0.000 2.904 76 H HA 0.211 4.779 4.556 0.019 0.000 0.290 76 H C -1.522 173.644 175.328 -0.271 0.000 1.437 76 H CA -1.313 54.610 56.048 -0.208 0.000 1.147 76 H CB -0.142 29.513 29.762 -0.177 0.000 1.824 76 H HN 0.029 nan 8.280 nan 0.000 0.505 77 Y N -0.237 119.970 120.300 -0.155 0.000 2.571 77 Y HA 0.211 4.772 4.550 0.019 0.000 0.275 77 Y C 0.763 176.593 175.900 -0.117 0.000 1.179 77 Y CA -0.258 57.748 58.100 -0.158 0.000 1.242 77 Y CB -0.206 38.149 38.460 -0.175 0.000 1.126 77 Y HN 0.526 nan 8.280 nan 0.000 0.524 78 H N -0.213 118.783 119.070 -0.123 0.000 2.948 78 H HA -0.098 4.469 4.556 0.018 0.000 0.351 78 H C 1.538 176.904 175.328 0.064 0.000 1.079 78 H CA -0.212 55.846 56.048 0.015 0.000 1.407 78 H CB 0.938 30.768 29.762 0.114 0.000 1.373 78 H HN 0.194 nan 8.280 nan 0.000 0.605 79 M N 2.339 122.089 119.600 0.250 0.000 2.149 79 M HA -0.196 4.296 4.480 0.018 0.000 0.261 79 M C 1.590 177.975 176.300 0.141 0.000 1.064 79 M CA 1.762 57.161 55.300 0.166 0.000 1.102 79 M CB -0.180 32.477 32.600 0.094 0.000 1.369 79 M HN 0.768 nan 8.290 nan 0.000 0.408 80 D N -2.266 118.227 120.400 0.155 0.000 2.378 80 D HA -0.186 4.465 4.640 0.018 0.000 0.227 80 D C 1.103 177.334 176.300 -0.114 0.000 1.012 80 D CA 1.035 55.061 54.000 0.043 0.000 0.905 80 D CB -0.829 39.990 40.800 0.031 0.000 0.895 80 D HN 0.582 nan 8.370 nan 0.000 0.532 81 H N -0.313 118.770 119.070 0.022 0.000 2.827 81 H HA 0.167 4.736 4.556 0.021 0.000 0.269 81 H C 1.471 176.760 175.328 -0.064 0.000 1.031 81 H CA 0.579 56.611 56.048 -0.027 0.000 1.202 81 H CB 1.588 31.261 29.762 -0.148 0.000 1.511 81 H HN 0.182 nan 8.280 nan 0.000 0.517 82 V N -1.417 118.539 119.914 0.070 0.000 3.382 82 V HA 0.003 4.134 4.120 0.018 0.000 0.296 82 V C 1.990 178.181 176.094 0.162 0.000 1.529 82 V CA 0.058 62.378 62.300 0.035 0.000 1.048 82 V CB 0.663 32.496 31.823 0.016 0.000 0.878 82 V HN 0.190 nan 8.190 nan 0.000 0.442 83 Q N 2.286 122.211 119.800 0.209 0.000 2.181 83 Q HA -0.077 4.274 4.340 0.018 0.000 0.205 83 Q C 1.948 178.127 176.000 0.298 0.000 0.980 83 Q CA 2.303 58.285 55.803 0.298 0.000 0.862 83 Q CB -0.809 28.002 28.738 0.122 0.000 0.905 83 Q HN 0.613 nan 8.270 nan 0.000 0.429 84 G N 1.399 110.289 108.800 0.150 0.000 2.559 84 G HA2 -0.064 3.907 3.960 0.018 0.000 0.216 84 G HA3 -0.064 3.907 3.960 0.018 0.000 0.216 84 G C 1.387 176.328 174.900 0.069 0.000 1.126 84 G CA 0.233 45.406 45.100 0.122 0.000 0.778 84 G HN 0.263 nan 8.290 nan 0.000 0.543 85 L N -0.857 120.345 121.223 -0.034 0.000 2.217 85 L HA 0.104 4.455 4.340 0.018 0.000 0.211 85 L C 2.433 179.196 176.870 -0.179 0.000 1.107 85 L CA 0.273 54.988 54.840 -0.208 0.000 0.783 85 L CB -0.364 41.475 42.059 -0.366 0.000 0.919 85 L HN 0.122 nan 8.230 nan 0.000 0.442 86 F N 0.886 120.813 119.950 -0.038 0.000 2.095 86 F HA -0.138 4.399 4.527 0.016 0.000 0.298 86 F C -0.015 175.766 175.800 -0.032 0.000 1.104 86 F CA 1.676 59.658 58.000 -0.031 0.000 1.232 86 F CB -1.700 37.327 39.000 0.044 0.000 0.987 86 F HN 0.156 nan 8.300 nan 0.000 0.475 87 P HA -0.043 nan 4.420 nan 0.000 0.226 87 P C 1.839 179.215 177.300 0.127 0.000 1.161 87 P CA 1.201 64.445 63.100 0.239 0.000 0.804 87 P CB -0.037 31.802 31.700 0.232 0.000 0.829 88 L N 0.658 121.919 121.223 0.063 0.000 2.127 88 L HA -0.148 4.203 4.340 0.018 0.000 0.211 88 L C 2.977 179.821 176.870 -0.042 0.000 1.089 88 L CA 1.687 56.565 54.840 0.064 0.000 0.757 88 L CB -0.862 41.259 42.059 0.104 0.000 0.899 88 L HN 0.038 nan 8.230 nan 0.000 0.434 89 R N -0.271 120.065 120.500 -0.273 0.000 2.193 89 R HA -0.185 4.166 4.340 0.018 0.000 0.229 89 R C 1.332 177.409 176.300 -0.372 0.000 1.110 89 R CA 1.515 57.350 56.100 -0.442 0.000 0.988 89 R CB -0.699 29.159 30.300 -0.737 0.000 0.871 89 R HN 0.421 nan 8.270 nan 0.000 0.458 90 W N 2.039 123.384 121.300 0.074 0.000 3.405 90 W HA 0.329 4.998 4.660 0.015 0.000 0.300 90 W C 0.960 177.513 176.519 0.057 0.000 1.286 90 W CA -0.564 56.819 57.345 0.063 0.000 1.762 90 W CB 0.168 29.666 29.460 0.063 0.000 1.087 90 W HN 0.162 nan 8.180 nan 0.000 0.703 91 G N 0.542 109.462 108.800 0.200 0.000 2.653 91 G HA2 0.327 4.298 3.960 0.018 0.000 0.265 91 G HA3 0.327 4.298 3.960 0.018 0.000 0.265 91 G C -0.686 174.285 174.900 0.119 0.000 1.237 91 G CA -0.427 44.764 45.100 0.152 0.000 0.946 91 G HN -0.161 nan 8.290 nan 0.000 0.522 92 V N 0.678 120.646 119.914 0.090 0.000 2.347 92 V HA 0.787 4.919 4.120 0.018 0.000 0.280 92 V C 0.744 176.862 176.094 0.040 0.000 1.021 92 V CA 0.733 63.072 62.300 0.065 0.000 0.847 92 V CB 0.304 32.163 31.823 0.059 0.000 0.990 92 V HN 1.438 nan 8.190 nan 0.000 0.444 93 G N 3.767 112.582 108.800 0.024 0.000 2.324 93 G HA2 0.242 4.213 3.960 0.018 0.000 0.293 93 G HA3 0.242 4.213 3.960 0.018 0.000 0.293 93 G C -1.794 173.096 174.900 -0.017 0.000 1.297 93 G CA -0.853 44.245 45.100 -0.003 0.000 0.853 93 G HN 0.441 nan 8.290 nan 0.000 0.535 94 D N 0.843 121.219 120.400 -0.041 0.000 2.360 94 D HA 0.468 5.119 4.640 0.018 0.000 0.242 94 D C -1.928 174.333 176.300 -0.065 0.000 1.184 94 D CA -0.450 53.521 54.000 -0.048 0.000 0.930 94 D CB 0.616 41.381 40.800 -0.059 0.000 1.161 94 D HN 0.102 nan 8.370 nan 0.000 0.447 95 P HA 0.124 nan 4.420 nan 0.000 0.266 95 P C -0.426 176.810 177.300 -0.107 0.000 1.195 95 P CA 0.232 63.290 63.100 -0.069 0.000 0.768 95 P CB 0.468 32.140 31.700 -0.048 0.000 0.838 96 I N 4.709 125.208 120.570 -0.119 0.000 2.355 96 I HA 0.271 4.452 4.170 0.018 0.000 0.288 96 I C -2.253 173.786 176.117 -0.131 0.000 0.999 96 I CA -2.740 58.476 61.300 -0.141 0.000 1.163 96 I CB 1.792 39.743 38.000 -0.081 0.000 1.316 96 I HN 0.103 nan 8.210 nan 0.000 0.454 97 P HA 0.081 nan 4.420 nan 0.000 0.268 97 P C -0.766 176.434 177.300 -0.168 0.000 1.204 97 P CA -0.066 62.834 63.100 -0.334 0.000 0.768 97 P CB 0.748 32.073 31.700 -0.624 0.000 0.842 98 V N 5.332 125.125 119.914 -0.202 0.000 2.350 98 V HA 0.277 4.408 4.120 0.018 0.000 0.285 98 V C -0.463 175.612 176.094 -0.033 0.000 1.014 98 V CA -0.539 61.730 62.300 -0.053 0.000 0.831 98 V CB 0.117 31.780 31.823 -0.267 0.000 1.000 98 V HN 0.421 nan 8.190 nan 0.000 0.433 99 Y N 2.848 123.165 120.300 0.027 0.000 2.310 99 Y HA 0.793 5.354 4.550 0.018 0.000 0.326 99 Y C 0.957 176.899 175.900 0.071 0.000 1.151 99 Y CA 0.509 58.614 58.100 0.007 0.000 1.195 99 Y CB 2.034 40.434 38.460 -0.100 0.000 1.210 99 Y HN 0.811 nan 8.280 nan 0.000 0.483 100 G N 2.215 111.163 108.800 0.247 0.000 2.342 100 G HA2 0.303 4.274 3.960 0.018 0.000 0.297 100 G HA3 0.303 4.274 3.960 0.018 0.000 0.297 100 G C -3.379 171.656 174.900 0.225 0.000 1.313 100 G CA -1.243 44.025 45.100 0.279 0.000 0.830 100 G HN 0.271 nan 8.290 nan 0.000 0.506 101 P HA 0.290 nan 4.420 nan 0.000 0.274 101 P C -2.455 174.828 177.300 -0.028 0.000 1.237 101 P CA -1.260 61.634 63.100 -0.344 0.000 0.793 101 P CB 0.899 32.005 31.700 -0.989 0.000 0.977 102 P HA 0.067 nan 4.420 nan 0.000 0.218 102 P C -0.150 177.141 177.300 -0.015 0.000 1.793 102 P CA 0.145 63.248 63.100 0.006 0.000 0.941 102 P CB -0.399 31.317 31.700 0.027 0.000 1.919 103 D N 1.320 121.721 120.400 0.002 0.000 2.371 103 D HA -0.015 4.636 4.640 0.018 0.000 0.256 103 D C 0.805 177.097 176.300 -0.013 0.000 1.193 103 D CA 0.172 54.143 54.000 -0.048 0.000 0.881 103 D CB 0.873 41.616 40.800 -0.095 0.000 1.143 103 D HN 0.225 nan 8.370 nan 0.000 0.473 104 E N 2.124 122.310 120.200 -0.022 0.000 2.427 104 E HA -0.096 4.265 4.350 0.018 0.000 0.196 104 E C 1.140 177.770 176.600 0.051 0.000 1.028 104 E CA 0.363 56.777 56.400 0.023 0.000 0.864 104 E CB 0.544 30.234 29.700 -0.016 0.000 0.813 104 E HN 0.501 nan 8.360 nan 0.000 0.514 105 Q N -0.601 119.129 119.800 -0.117 0.000 2.387 105 Q HA 0.116 4.467 4.340 0.018 0.000 0.212 105 Q C 1.296 176.820 176.000 -0.793 0.000 0.925 105 Q CA 0.936 56.576 55.803 -0.270 0.000 0.901 105 Q CB 0.807 29.413 28.738 -0.221 0.000 1.020 105 Q HN 0.255 nan 8.270 nan 0.000 0.545 106 G N 0.883 108.969 108.800 -1.190 0.000 2.509 106 G HA2 -0.303 3.669 3.960 0.018 0.000 0.259 106 G HA3 -0.303 3.669 3.960 0.018 0.000 0.259 106 G C -0.329 174.029 174.900 -0.904 0.000 1.169 106 G CA -0.086 43.792 45.100 -2.036 0.000 0.953 106 G HN 0.489 nan 8.290 nan 0.000 0.563 107 C N 0.527 119.438 119.300 -0.648 0.000 2.551 107 C HA 0.645 5.116 4.460 0.018 0.000 0.332 107 C C 0.683 175.654 174.990 -0.032 0.000 1.139 107 C CA 1.146 60.074 59.018 -0.150 0.000 1.328 107 C CB 0.388 28.205 27.740 0.128 0.000 1.903 107 C HN 1.723 nan 8.230 nan 0.000 0.459 108 D N 2.859 123.265 120.400 0.009 0.000 3.417 108 D HA -0.273 4.378 4.640 0.018 0.000 0.163 108 D C 0.421 176.746 176.300 0.041 0.000 1.070 108 D CA 2.554 56.600 54.000 0.076 0.000 1.047 108 D CB -0.097 40.814 40.800 0.185 0.000 0.514 108 D HN 0.830 nan 8.370 nan 0.000 0.532 109 D N 0.003 120.511 120.400 0.179 0.000 2.460 109 D HA 0.111 4.762 4.640 0.018 0.000 0.229 109 D C 1.871 178.207 176.300 0.060 0.000 1.170 109 D CA -0.032 54.045 54.000 0.128 0.000 0.827 109 D CB -0.662 40.302 40.800 0.274 0.000 0.973 109 D HN 0.509 nan 8.370 nan 0.000 0.496 110 L N -0.544 120.607 121.223 -0.120 0.000 2.012 110 L HA -0.177 4.175 4.340 0.018 0.000 0.210 110 L C 1.892 178.714 176.870 -0.080 0.000 1.073 110 L CA 1.095 55.788 54.840 -0.246 0.000 0.748 110 L CB -0.481 41.265 42.059 -0.521 0.000 0.891 110 L HN 0.060 nan 8.230 nan 0.000 0.431 111 F N 0.240 119.961 119.950 -0.382 0.000 2.206 111 F HA -0.136 4.402 4.527 0.018 0.000 0.298 111 F C 2.583 178.270 175.800 -0.187 0.000 1.090 111 F CA 1.095 58.890 58.000 -0.343 0.000 1.323 111 F CB -0.792 37.984 39.000 -0.373 0.000 1.028 111 F HN 0.059 nan 8.300 nan 0.000 0.492 112 K N -0.886 119.503 120.400 -0.019 0.000 2.103 112 K HA -0.113 4.218 4.320 0.018 0.000 0.204 112 K C 0.045 176.424 176.600 -0.368 0.000 1.052 112 K CA 1.201 57.353 56.287 -0.226 0.000 0.945 112 K CB 0.014 32.312 32.500 -0.337 0.000 0.722 112 K HN 0.143 nan 8.250 nan 0.000 0.443 113 H N 0.184 119.328 119.070 0.123 0.000 2.348 113 H HA 0.177 4.744 4.556 0.018 0.000 0.232 113 H C -2.166 173.185 175.328 0.038 0.000 1.419 113 H CA -1.954 54.191 56.048 0.162 0.000 1.416 113 H CB 1.529 31.483 29.762 0.319 0.000 1.510 113 H HN 0.257 nan 8.280 nan 0.000 0.507 114 P HA 0.028 nan 4.420 nan 0.000 0.236 114 P C 1.206 178.456 177.300 -0.083 0.000 1.177 114 P CA 1.073 64.243 63.100 0.117 0.000 0.773 114 P CB 1.103 32.956 31.700 0.255 0.000 0.878 115 G N 1.952 110.718 108.800 -0.056 0.000 2.583 115 G HA2 -0.339 3.633 3.960 0.018 0.000 0.292 115 G HA3 -0.339 3.633 3.960 0.018 0.000 0.292 115 G C 0.593 175.475 174.900 -0.031 0.000 1.203 115 G CA 0.668 45.734 45.100 -0.056 0.000 0.987 115 G HN 0.354 nan 8.290 nan 0.000 0.554 116 L N -0.110 121.077 121.223 -0.060 0.000 2.599 116 L HA 0.556 4.907 4.340 0.018 0.000 0.230 116 L C 1.217 178.022 176.870 -0.109 0.000 1.141 116 L CA 0.506 55.315 54.840 -0.052 0.000 0.877 116 L CB -0.792 41.252 42.059 -0.025 0.000 1.009 116 L HN 0.402 nan 8.230 nan 0.000 0.447 117 L N 1.373 122.488 121.223 -0.180 0.000 2.331 117 L HA 0.322 4.673 4.340 0.018 0.000 0.278 117 L C -0.149 176.493 176.870 -0.379 0.000 1.106 117 L CA -0.025 54.602 54.840 -0.355 0.000 0.824 117 L CB 0.669 42.372 42.059 -0.595 0.000 1.142 117 L HN 0.053 nan 8.230 nan 0.000 0.443 118 D N 2.854 123.035 120.400 -0.365 0.000 2.472 118 D HA 0.190 4.841 4.640 0.018 0.000 0.234 118 D C 0.137 176.297 176.300 -0.233 0.000 1.088 118 D CA -0.398 53.479 54.000 -0.204 0.000 0.882 118 D CB 0.732 41.504 40.800 -0.046 0.000 1.037 118 D HN 0.239 nan 8.370 nan 0.000 0.520 119 F N 1.268 121.170 119.950 -0.080 0.000 2.773 119 F HA -0.001 4.536 4.527 0.018 0.000 0.304 119 F C 2.455 178.117 175.800 -0.229 0.000 1.129 119 F CA 0.000 57.926 58.000 -0.123 0.000 1.378 119 F CB -0.013 38.850 39.000 -0.228 0.000 1.095 119 F HN 0.307 nan 8.300 nan 0.000 0.565 120 S N -1.672 113.945 115.700 -0.139 0.000 2.522 120 S HA -0.148 4.333 4.470 0.018 0.000 0.227 120 S C 0.746 175.117 174.600 -0.382 0.000 0.986 120 S CA 0.373 58.402 58.200 -0.285 0.000 0.929 120 S CB -0.944 62.049 63.200 -0.344 0.000 0.769 120 S HN 0.452 nan 8.310 nan 0.000 0.529 121 H N 3.424 122.315 119.070 -0.298 0.000 3.001 121 H HA 0.264 4.831 4.556 0.019 0.000 0.248 121 H C 0.718 175.863 175.328 -0.304 0.000 1.663 121 H CA 0.407 56.174 56.048 -0.469 0.000 1.258 121 H CB -0.836 28.270 29.762 -1.095 0.000 1.547 121 H HN 0.487 nan 8.280 nan 0.000 0.557 122 T N -1.341 113.152 114.554 -0.102 0.000 2.898 122 T HA 0.365 4.726 4.350 0.018 0.000 0.301 122 T C 0.654 175.346 174.700 -0.013 0.000 1.049 122 T CA -0.661 61.433 62.100 -0.011 0.000 1.095 122 T CB 1.228 70.093 68.868 -0.005 0.000 0.976 122 T HN 0.193 nan 8.240 nan 0.000 0.539 123 V N -0.755 119.207 119.914 0.079 0.000 3.113 123 V HA 0.800 4.931 4.120 0.018 0.000 0.316 123 V C -0.812 175.414 176.094 0.220 0.000 1.125 123 V CA -1.296 61.033 62.300 0.049 0.000 1.026 123 V CB 1.748 33.504 31.823 -0.112 0.000 1.080 123 V HN 1.032 nan 8.190 nan 0.000 0.444 124 E N 1.249 121.514 120.200 0.108 0.000 2.238 124 E HA 0.500 4.861 4.350 0.018 0.000 0.267 124 E C -2.913 173.583 176.600 -0.174 0.000 0.887 124 E CA -2.340 54.092 56.400 0.054 0.000 0.769 124 E CB 2.218 31.953 29.700 0.059 0.000 1.187 124 E HN 0.571 nan 8.360 nan 0.000 0.416 125 P HA -0.083 nan 4.420 nan 0.000 0.261 125 P C -0.652 176.487 177.300 -0.268 0.000 1.183 125 P CA 0.566 63.317 63.100 -0.581 0.000 0.761 125 P CB -0.058 31.464 31.700 -0.297 0.000 0.785 126 F N -0.007 119.748 119.950 -0.325 0.000 2.871 126 F HA -0.209 4.330 4.527 0.019 0.000 0.326 126 F C 0.282 176.014 175.800 -0.114 0.000 0.675 126 F CA 0.382 58.216 58.000 -0.276 0.000 1.188 126 F CB -2.191 36.668 39.000 -0.234 0.000 1.567 126 F HN 0.066 nan 8.300 nan 0.000 0.325 127 V N 1.668 121.605 119.914 0.039 0.000 2.333 127 V HA 0.390 4.521 4.120 0.018 0.000 0.274 127 V C 0.581 176.766 176.094 0.152 0.000 1.028 127 V CA -1.078 61.282 62.300 0.101 0.000 0.851 127 V CB 1.292 33.174 31.823 0.098 0.000 1.000 127 V HN 0.022 nan 8.190 nan 0.000 0.456 128 V N 6.943 126.932 119.914 0.126 0.000 2.673 128 V HA 0.201 4.332 4.120 0.018 0.000 0.303 128 V C 0.003 176.211 176.094 0.191 0.000 1.046 128 V CA 0.397 62.754 62.300 0.096 0.000 1.126 128 V CB -0.027 31.821 31.823 0.041 0.000 0.934 128 V HN 0.784 nan 8.190 nan 0.000 0.487 129 F N 1.280 121.232 119.950 0.003 0.000 2.640 129 F HA 0.733 5.271 4.527 0.018 0.000 0.324 129 F C -0.586 175.183 175.800 -0.052 0.000 1.077 129 F CA -1.262 56.739 58.000 0.002 0.000 0.965 129 F CB 1.723 40.749 39.000 0.044 0.000 1.351 129 F HN 0.429 nan 8.300 nan 0.000 0.487 130 D N 2.070 122.497 120.400 0.044 0.000 2.391 130 D HA 0.403 5.054 4.640 0.018 0.000 0.245 130 D C -1.521 174.738 176.300 -0.069 0.000 1.069 130 D CA -0.263 53.684 54.000 -0.088 0.000 0.831 130 D CB 1.886 42.686 40.800 -0.000 0.000 1.204 130 D HN 0.700 nan 8.370 nan 0.000 0.503 131 L N 4.127 125.237 121.223 -0.190 0.000 2.324 131 L HA 0.175 4.526 4.340 0.018 0.000 0.274 131 L C -0.003 176.841 176.870 -0.043 0.000 1.012 131 L CA -0.600 54.148 54.840 -0.153 0.000 0.859 131 L CB 1.235 43.128 42.059 -0.276 0.000 1.224 131 L HN 0.438 nan 8.230 nan 0.000 0.429 132 Q N 2.012 121.820 119.800 0.013 0.000 2.434 132 Q HA -0.252 4.099 4.340 0.018 0.000 0.299 132 Q C 1.139 177.250 176.000 0.183 0.000 1.286 132 Q CA 1.216 57.063 55.803 0.074 0.000 0.872 132 Q CB -1.549 27.227 28.738 0.064 0.000 1.193 132 Q HN 1.111 nan 8.270 nan 0.000 0.466 133 G N -2.273 106.595 108.800 0.115 0.000 2.234 133 G HA2 -0.313 3.658 3.960 0.018 0.000 0.235 133 G HA3 -0.313 3.658 3.960 0.018 0.000 0.235 133 G C -0.137 174.744 174.900 -0.032 0.000 0.997 133 G CA -0.153 45.043 45.100 0.161 0.000 0.623 133 G HN 0.535 nan 8.290 nan 0.000 0.514 134 L N 2.033 123.107 121.223 -0.249 0.000 2.360 134 L HA 0.592 4.943 4.340 0.018 0.000 0.276 134 L C 0.166 176.777 176.870 -0.432 0.000 1.121 134 L CA -0.563 53.881 54.840 -0.660 0.000 0.845 134 L CB 0.853 42.529 42.059 -0.638 0.000 1.143 134 L HN 0.212 nan 8.230 nan 0.000 0.452 135 Q N 4.902 124.464 119.800 -0.396 0.000 2.296 135 Q HA 0.412 4.764 4.340 0.018 0.000 0.257 135 Q C -1.031 174.747 176.000 -0.369 0.000 0.942 135 Q CA -0.276 55.337 55.803 -0.318 0.000 0.939 135 Q CB 1.666 30.286 28.738 -0.196 0.000 1.198 135 Q HN 0.497 nan 8.270 nan 0.000 0.429 136 V N 2.569 122.147 119.914 -0.560 0.000 2.487 136 V HA 0.467 4.598 4.120 0.018 0.000 0.298 136 V C -0.138 175.704 176.094 -0.420 0.000 1.028 136 V CA -0.625 61.300 62.300 -0.626 0.000 0.860 136 V CB 2.072 33.178 31.823 -1.195 0.000 0.991 136 V HN 0.681 nan 8.190 nan 0.000 0.427 137 T N 7.047 121.537 114.554 -0.106 0.000 2.791 137 T HA 0.447 4.808 4.350 0.018 0.000 0.288 137 T C -2.787 171.886 174.700 -0.045 0.000 0.999 137 T CA -1.378 60.696 62.100 -0.042 0.000 0.952 137 T CB 1.850 70.687 68.868 -0.051 0.000 0.938 137 T HN 0.374 nan 8.240 nan 0.000 0.444 138 P HA 0.355 nan 4.420 nan 0.000 0.276 138 P C -0.932 175.809 177.300 -0.931 0.000 1.230 138 P CA -0.384 62.459 63.100 -0.429 0.000 0.776 138 P CB 0.514 31.914 31.700 -0.500 0.000 0.888 139 L N 5.556 126.237 121.223 -0.904 0.000 2.372 139 L HA 0.427 4.778 4.340 0.018 0.000 0.273 139 L C -2.451 174.056 176.870 -0.605 0.000 0.989 139 L CA -2.639 51.678 54.840 -0.872 0.000 0.841 139 L CB 2.147 43.908 42.059 -0.498 0.000 1.225 139 L HN 0.108 nan 8.230 nan 0.000 0.414 140 P HA 0.176 nan 4.420 nan 0.000 0.268 140 P C -0.705 176.553 177.300 -0.069 0.000 1.204 140 P CA 0.213 63.222 63.100 -0.152 0.000 0.768 140 P CB 0.677 32.334 31.700 -0.070 0.000 0.842 141 L N 2.807 124.022 121.223 -0.015 0.000 2.304 141 L HA 0.465 4.816 4.340 0.018 0.000 0.268 141 L C 0.555 177.414 176.870 -0.018 0.000 1.010 141 L CA -0.970 53.842 54.840 -0.046 0.000 0.813 141 L CB 1.036 43.027 42.059 -0.113 0.000 1.315 141 L HN 0.195 nan 8.230 nan 0.000 0.445 142 N N 0.626 119.312 118.700 -0.023 0.000 2.500 142 N HA 0.360 5.111 4.740 0.018 0.000 0.236 142 N C -1.120 174.411 175.510 0.034 0.000 1.022 142 N CA -0.126 52.925 53.050 0.001 0.000 0.935 142 N CB 0.282 38.768 38.487 -0.003 0.000 1.147 142 N HN 0.490 nan 8.380 nan 0.000 0.512 143 H N -1.121 117.874 119.070 -0.125 0.000 3.014 143 H HA 0.221 4.788 4.556 0.018 0.000 0.337 143 H C 0.663 175.930 175.328 -0.101 0.000 1.320 143 H CA -0.626 55.323 56.048 -0.164 0.000 1.128 143 H CB 0.942 30.539 29.762 -0.275 0.000 1.862 143 H HN 0.248 nan 8.280 nan 0.000 0.536 144 S N 0.724 116.153 115.700 -0.451 0.000 2.481 144 S HA 0.107 4.588 4.470 0.018 0.000 0.231 144 S C 0.476 174.979 174.600 -0.162 0.000 0.996 144 S CA 0.438 58.499 58.200 -0.232 0.000 0.942 144 S CB 0.086 63.178 63.200 -0.179 0.000 0.768 144 S HN 0.308 nan 8.310 nan 0.000 0.520 145 K N 0.778 121.052 120.400 -0.210 0.000 2.221 145 K HA 0.413 4.744 4.320 0.018 0.000 0.243 145 K C -0.787 175.765 176.600 -0.080 0.000 0.968 145 K CA -1.101 55.096 56.287 -0.151 0.000 0.846 145 K CB 1.476 33.827 32.500 -0.249 0.000 1.141 145 K HN 0.196 nan 8.250 nan 0.000 0.434 146 L N 1.736 122.915 121.223 -0.074 0.000 2.615 146 L HA 0.055 4.406 4.340 0.018 0.000 0.271 146 L C -0.737 176.040 176.870 -0.154 0.000 1.183 146 L CA 1.296 56.077 54.840 -0.099 0.000 0.933 146 L CB -0.357 41.630 42.059 -0.120 0.000 1.199 146 L HN 0.477 nan 8.230 nan 0.000 0.487 147 T N 6.049 120.512 114.554 -0.151 0.000 2.928 147 T HA 0.526 4.887 4.350 0.018 0.000 0.296 147 T C -0.938 173.755 174.700 -0.012 0.000 1.000 147 T CA -0.254 61.739 62.100 -0.179 0.000 0.989 147 T CB 0.727 69.413 68.868 -0.303 0.000 1.005 147 T HN 0.153 nan 8.240 nan 0.000 0.442 148 F N 1.693 121.531 119.950 -0.187 0.000 2.469 148 F HA 0.708 5.245 4.527 0.018 0.000 0.332 148 F C 0.934 176.423 175.800 -0.517 0.000 1.103 148 F CA -1.439 56.328 58.000 -0.389 0.000 0.979 148 F CB 1.451 40.159 39.000 -0.486 0.000 1.137 148 F HN 0.693 nan 8.300 nan 0.000 0.463 149 G N 1.326 109.942 108.800 -0.307 0.000 2.537 149 G HA2 0.487 4.458 3.960 0.018 0.000 0.297 149 G HA3 0.487 4.458 3.960 0.018 0.000 0.297 149 G C -2.106 172.398 174.900 -0.660 0.000 1.310 149 G CA -0.289 44.649 45.100 -0.270 0.000 1.027 149 G HN 0.433 nan 8.290 nan 0.000 0.505 150 Y N -1.561 118.825 120.300 0.143 0.000 2.470 150 Y HA 0.413 4.973 4.550 0.018 0.000 0.341 150 Y C -0.377 175.562 175.900 0.066 0.000 1.021 150 Y CA -0.797 57.341 58.100 0.063 0.000 1.025 150 Y CB 2.281 40.780 38.460 0.064 0.000 1.266 150 Y HN 0.461 nan 8.280 nan 0.000 0.448 151 L N 4.585 125.903 121.223 0.158 0.000 2.276 151 L HA 0.574 4.925 4.340 0.018 0.000 0.286 151 L C -1.214 175.690 176.870 0.058 0.000 1.061 151 L CA -0.220 54.705 54.840 0.142 0.000 0.807 151 L CB 0.391 42.584 42.059 0.224 0.000 1.177 151 L HN 0.551 nan 8.230 nan 0.000 0.429 152 L N 5.447 126.684 121.223 0.024 0.000 2.305 152 L HA 0.578 4.929 4.340 0.018 0.000 0.284 152 L C -0.399 176.409 176.870 -0.104 0.000 1.013 152 L CA -0.436 54.352 54.840 -0.087 0.000 0.819 152 L CB 1.367 43.378 42.059 -0.080 0.000 1.227 152 L HN 0.587 nan 8.230 nan 0.000 0.417 153 E N 1.857 121.952 120.200 -0.175 0.000 2.272 153 E HA 0.523 4.884 4.350 0.018 0.000 0.269 153 E C -0.782 175.665 176.600 -0.254 0.000 0.877 153 E CA -0.545 55.762 56.400 -0.155 0.000 0.755 153 E CB 2.880 32.522 29.700 -0.096 0.000 1.192 153 E HN 0.677 nan 8.360 nan 0.000 0.422 154 T N -1.782 112.647 114.554 -0.208 0.000 2.762 154 T HA 0.567 4.928 4.350 0.018 0.000 0.272 154 T C 1.193 175.803 174.700 -0.149 0.000 0.982 154 T CA -0.111 61.853 62.100 -0.226 0.000 1.013 154 T CB 1.202 69.972 68.868 -0.163 0.000 1.309 154 T HN 0.360 nan 8.240 nan 0.000 0.572 155 A N 0.187 122.889 122.820 -0.197 0.000 1.948 155 A HA -0.130 4.201 4.320 0.018 0.000 0.220 155 A C 1.972 179.449 177.584 -0.177 0.000 1.177 155 A CA 1.754 53.625 52.037 -0.276 0.000 0.636 155 A CB -1.122 17.566 19.000 -0.519 0.000 0.815 155 A HN 0.918 nan 8.150 nan 0.000 0.449 156 H N -1.801 117.274 119.070 0.009 0.000 3.058 156 H HA 0.327 4.894 4.556 0.018 0.000 0.258 156 H C -0.207 175.120 175.328 -0.002 0.000 1.015 156 H CA 0.336 56.388 56.048 0.006 0.000 1.210 156 H CB 0.332 30.105 29.762 0.018 0.000 1.481 156 H HN 0.359 nan 8.280 nan 0.000 0.492 157 S N 0.556 116.304 115.700 0.080 0.000 2.536 157 S HA 0.651 5.132 4.470 0.018 0.000 0.298 157 S C -0.293 174.307 174.600 -0.000 0.000 1.083 157 S CA -0.780 57.446 58.200 0.043 0.000 0.995 157 S CB 2.799 66.026 63.200 0.045 0.000 1.058 157 S HN 0.211 nan 8.310 nan 0.000 0.488 158 R N 1.675 122.178 120.500 0.006 0.000 2.510 158 R HA 0.630 4.981 4.340 0.018 0.000 0.294 158 R C -2.097 174.214 176.300 0.019 0.000 1.056 158 R CA -0.257 55.844 56.100 0.001 0.000 0.918 158 R CB 1.069 31.368 30.300 -0.001 0.000 1.187 158 R HN 0.488 nan 8.270 nan 0.000 0.437 159 V N 2.966 122.899 119.914 0.032 0.000 2.656 159 V HA 0.766 4.897 4.120 0.018 0.000 0.307 159 V C -0.425 175.731 176.094 0.103 0.000 1.051 159 V CA -0.843 61.494 62.300 0.063 0.000 0.893 159 V CB 1.840 33.708 31.823 0.075 0.000 0.999 159 V HN 0.889 nan 8.190 nan 0.000 0.426 160 A N 4.522 127.409 122.820 0.111 0.000 2.317 160 A HA 0.707 5.038 4.320 0.018 0.000 0.327 160 A C -0.994 176.708 177.584 0.198 0.000 1.178 160 A CA -0.544 51.582 52.037 0.149 0.000 0.817 160 A CB 1.029 20.091 19.000 0.103 0.000 1.189 160 A HN 0.944 nan 8.150 nan 0.000 0.489 161 W N 4.883 126.227 121.300 0.074 0.000 2.296 161 W HA 0.561 5.230 4.660 0.016 0.000 0.316 161 W C -2.077 174.480 176.519 0.063 0.000 1.022 161 W CA -0.631 56.768 57.345 0.089 0.000 1.324 161 W CB 1.191 30.737 29.460 0.145 0.000 1.227 161 W HN 0.529 nan 8.180 nan 0.000 0.409 162 L N 6.259 127.393 121.223 -0.149 0.000 2.556 162 L HA 0.253 4.604 4.340 0.018 0.000 0.243 162 L C -0.006 176.764 176.870 -0.166 0.000 1.331 162 L CA -0.111 54.675 54.840 -0.090 0.000 0.927 162 L CB 0.797 42.818 42.059 -0.063 0.000 1.219 162 L HN 0.167 nan 8.230 nan 0.000 0.490 163 S N -0.012 115.625 115.700 -0.106 0.000 2.546 163 S HA 0.548 5.029 4.470 0.018 0.000 0.274 163 S C -1.391 173.165 174.600 -0.074 0.000 1.121 163 S CA -0.644 57.504 58.200 -0.088 0.000 0.887 163 S CB 1.958 65.161 63.200 0.006 0.000 1.094 163 S HN 0.342 nan 8.310 nan 0.000 0.474 164 D N 1.833 121.978 120.400 -0.425 0.000 2.175 164 D HA 0.653 5.304 4.640 0.018 0.000 0.248 164 D C -0.314 175.582 176.300 -0.673 0.000 1.047 164 D CA 0.253 53.885 54.000 -0.613 0.000 0.883 164 D CB 1.819 41.969 40.800 -1.082 0.000 1.180 164 D HN 0.371 nan 8.370 nan 0.000 0.438 165 T N -0.360 113.973 114.554 -0.369 0.000 2.942 165 T HA 0.644 5.005 4.350 0.018 0.000 0.327 165 T C -1.849 172.789 174.700 -0.103 0.000 1.360 165 T CA -0.654 61.318 62.100 -0.213 0.000 1.055 165 T CB 1.127 69.909 68.868 -0.144 0.000 1.261 165 T HN 0.277 nan 8.240 nan 0.000 0.485 166 A N 2.605 125.393 122.820 -0.052 0.000 2.328 166 A HA 0.808 5.140 4.320 0.018 0.000 0.318 166 A C 0.906 178.484 177.584 -0.010 0.000 1.347 166 A CA 0.378 52.406 52.037 -0.014 0.000 0.842 166 A CB -0.302 18.698 19.000 -0.001 0.000 1.148 166 A HN 2.022 nan 8.150 nan 0.000 0.499 167 G N 0.625 109.421 108.800 -0.007 0.000 2.752 167 G HA2 -0.073 3.898 3.960 0.018 0.000 0.234 167 G HA3 -0.073 3.898 3.960 0.018 0.000 0.234 167 G C -0.591 174.308 174.900 -0.002 0.000 1.367 167 G CA -0.014 45.085 45.100 -0.001 0.000 0.879 167 G HN 1.268 nan 8.290 nan 0.000 0.563 168 L N 0.567 121.797 121.223 0.011 0.000 2.401 168 L HA 0.492 4.843 4.340 0.018 0.000 0.266 168 L C -2.162 174.726 176.870 0.031 0.000 0.991 168 L CA -2.049 52.803 54.840 0.019 0.000 0.818 168 L CB 2.546 44.625 42.059 0.033 0.000 1.321 168 L HN 0.416 nan 8.230 nan 0.000 0.413 169 P HA -0.019 nan 4.420 nan 0.000 0.267 169 P C 0.493 177.832 177.300 0.065 0.000 1.200 169 P CA -0.055 63.075 63.100 0.050 0.000 0.772 169 P CB 0.715 32.454 31.700 0.064 0.000 0.855 170 E N 2.803 123.034 120.200 0.052 0.000 2.065 170 E HA -0.329 4.032 4.350 0.018 0.000 0.201 170 E C 1.639 178.275 176.600 0.061 0.000 1.016 170 E CA 1.790 58.217 56.400 0.046 0.000 0.818 170 E CB -0.088 29.628 29.700 0.027 0.000 0.749 170 E HN 0.364 nan 8.360 nan 0.000 0.453 171 K N -0.675 119.766 120.400 0.068 0.000 2.097 171 K HA -0.094 4.237 4.320 0.018 0.000 0.205 171 K C 2.082 178.793 176.600 0.185 0.000 1.050 171 K CA 1.680 57.991 56.287 0.039 0.000 0.938 171 K CB -0.016 32.441 32.500 -0.073 0.000 0.718 171 K HN 0.113 nan 8.250 nan 0.000 0.442 172 T N 1.814 116.545 114.554 0.294 0.000 2.777 172 T HA -0.143 4.219 4.350 0.018 0.000 0.266 172 T C 1.623 176.470 174.700 0.245 0.000 1.040 172 T CA 1.169 63.460 62.100 0.318 0.000 1.141 172 T CB -0.187 68.769 68.868 0.148 0.000 0.868 172 T HN 0.149 nan 8.240 nan 0.000 0.444 173 L N 1.561 122.875 121.223 0.152 0.000 2.012 173 L HA -0.021 4.330 4.340 0.018 0.000 0.210 173 L C 2.322 179.261 176.870 0.115 0.000 1.073 173 L CA 1.922 56.830 54.840 0.113 0.000 0.748 173 L CB -0.564 41.538 42.059 0.071 0.000 0.891 173 L HN 0.092 nan 8.230 nan 0.000 0.431 174 K N -1.535 118.929 120.400 0.107 0.000 2.097 174 K HA -0.246 4.086 4.320 0.018 0.000 0.206 174 K C 2.231 178.890 176.600 0.098 0.000 1.049 174 K CA 1.700 58.031 56.287 0.072 0.000 0.933 174 K CB -0.423 32.099 32.500 0.037 0.000 0.717 174 K HN 0.344 nan 8.250 nan 0.000 0.442 175 F N 1.489 121.461 119.950 0.037 0.000 2.134 175 F HA -0.177 4.361 4.527 0.018 0.000 0.299 175 F C 1.631 177.468 175.800 0.061 0.000 1.097 175 F CA 1.377 59.417 58.000 0.066 0.000 1.264 175 F CB -0.059 39.071 39.000 0.217 0.000 1.001 175 F HN -0.038 nan 8.300 nan 0.000 0.479 176 L N -0.002 121.365 121.223 0.241 0.000 2.093 176 L HA -0.168 4.183 4.340 0.018 0.000 0.208 176 L C 2.669 179.534 176.870 -0.009 0.000 1.085 176 L CA 1.494 56.402 54.840 0.112 0.000 0.755 176 L CB -0.675 41.476 42.059 0.153 0.000 0.904 176 L HN 0.103 nan 8.230 nan 0.000 0.435 177 R N 0.315 120.816 120.500 0.001 0.000 2.081 177 R HA -0.158 4.193 4.340 0.018 0.000 0.235 177 R C 1.962 178.220 176.300 -0.070 0.000 1.131 177 R CA 1.667 57.754 56.100 -0.022 0.000 0.960 177 R CB -0.075 30.223 30.300 -0.003 0.000 0.856 177 R HN 0.350 nan 8.270 nan 0.000 0.436 178 N N 0.544 119.174 118.700 -0.116 0.000 2.396 178 N HA -0.063 4.688 4.740 0.018 0.000 0.180 178 N C -0.198 175.175 175.510 -0.229 0.000 1.028 178 N CA 0.830 53.783 53.050 -0.162 0.000 0.893 178 N CB 0.109 38.488 38.487 -0.179 0.000 0.967 178 N HN 0.276 nan 8.380 nan 0.000 0.440 179 N N 1.236 119.750 118.700 -0.310 0.000 2.757 179 N HA 0.007 4.758 4.740 0.018 0.000 0.296 179 N C -0.756 174.660 175.510 -0.156 0.000 1.874 179 N CA -0.088 52.780 53.050 -0.305 0.000 0.885 179 N CB 0.990 39.124 38.487 -0.589 0.000 1.242 179 N HN 0.259 nan 8.380 nan 0.000 0.488 180 Q N 2.114 121.855 119.800 -0.099 0.000 2.264 180 Q HA 0.040 4.391 4.340 0.018 0.000 0.296 180 Q C -2.335 173.644 176.000 -0.034 0.000 1.103 180 Q CA -0.696 55.076 55.803 -0.053 0.000 0.967 180 Q CB 0.434 29.145 28.738 -0.043 0.000 1.090 180 Q HN 0.143 nan 8.270 nan 0.000 0.379 181 P HA 0.032 nan 4.420 nan 0.000 0.276 181 P C -0.535 176.757 177.300 -0.012 0.000 1.230 181 P CA 0.036 63.136 63.100 -0.000 0.000 0.776 181 P CB 0.857 32.570 31.700 0.020 0.000 0.888 182 Q N 0.440 120.237 119.800 -0.007 0.000 2.224 182 Q HA 0.031 4.383 4.340 0.018 0.000 0.203 182 Q C 0.050 176.039 176.000 -0.018 0.000 0.970 182 Q CA 0.947 56.743 55.803 -0.012 0.000 0.865 182 Q CB 0.108 28.846 28.738 0.000 0.000 0.922 182 Q HN 0.257 nan 8.270 nan 0.000 0.445 183 V N 0.720 120.630 119.914 -0.007 0.000 2.686 183 V HA 0.374 4.505 4.120 0.018 0.000 0.306 183 V C -1.023 175.069 176.094 -0.003 0.000 1.065 183 V CA -0.636 61.657 62.300 -0.011 0.000 0.894 183 V CB 1.935 33.763 31.823 0.008 0.000 1.004 183 V HN 0.167 nan 8.190 nan 0.000 0.424 184 M N 5.250 124.833 119.600 -0.029 0.000 2.053 184 M HA 0.577 5.068 4.480 0.018 0.000 0.297 184 M C -1.603 174.661 176.300 -0.060 0.000 0.921 184 M CA -0.468 54.817 55.300 -0.025 0.000 0.918 184 M CB 1.509 34.093 32.600 -0.027 0.000 1.499 184 M HN 0.454 nan 8.290 nan 0.000 0.422 185 V N 6.374 126.228 119.914 -0.100 0.000 2.408 185 V HA 0.372 4.503 4.120 0.018 0.000 0.267 185 V C -0.198 175.724 176.094 -0.287 0.000 1.047 185 V CA -0.085 62.072 62.300 -0.239 0.000 0.937 185 V CB 1.055 32.610 31.823 -0.446 0.000 0.999 185 V HN 0.960 nan 8.190 nan 0.000 0.472 186 M N 4.244 123.735 119.600 -0.181 0.000 2.393 186 M HA 0.475 4.967 4.480 0.018 0.000 0.299 186 M C -0.546 175.707 176.300 -0.080 0.000 1.103 186 M CA -0.624 54.605 55.300 -0.119 0.000 0.910 186 M CB 1.804 34.391 32.600 -0.022 0.000 1.659 186 M HN 0.598 nan 8.290 nan 0.000 0.445 187 D N 3.368 123.716 120.400 -0.086 0.000 2.502 187 D HA -0.006 4.645 4.640 0.018 0.000 0.249 187 D C -1.375 174.920 176.300 -0.008 0.000 1.188 187 D CA 0.573 54.553 54.000 -0.033 0.000 0.890 187 D CB 0.447 41.203 40.800 -0.072 0.000 1.140 187 D HN 0.680 nan 8.370 nan 0.000 0.505 188 C N 4.491 123.808 119.300 0.029 0.000 3.287 188 C HA 0.291 4.762 4.460 0.018 0.000 0.260 188 C C 1.538 176.480 174.990 -0.079 0.000 1.133 188 C CA -0.556 58.438 59.018 -0.041 0.000 1.402 188 C CB -0.779 26.988 27.740 0.045 0.000 1.832 188 C HN 0.657 nan 8.230 nan 0.000 0.509 189 S N 1.451 117.014 115.700 -0.227 0.000 2.387 189 S HA 0.021 4.502 4.470 0.018 0.000 0.226 189 S C 0.670 175.009 174.600 -0.436 0.000 1.026 189 S CA 1.101 59.091 58.200 -0.350 0.000 0.972 189 S CB -0.138 62.622 63.200 -0.734 0.000 0.814 189 S HN 0.823 nan 8.310 nan 0.000 0.477 190 H N 0.373 119.270 119.070 -0.288 0.000 2.621 190 H HA 0.425 4.992 4.556 0.019 0.000 0.360 190 H C -2.702 172.112 175.328 -0.857 0.000 1.163 190 H CA -2.492 53.333 56.048 -0.372 0.000 1.194 190 H CB 0.632 30.260 29.762 -0.223 0.000 1.649 190 H HN 0.086 nan 8.280 nan 0.000 0.532 191 P HA 0.096 nan 4.420 nan 0.000 0.273 191 P C -2.621 174.280 177.300 -0.665 0.000 1.250 191 P CA -1.564 61.044 63.100 -0.819 0.000 0.793 191 P CB -0.524 30.863 31.700 -0.521 0.000 1.011 192 P HA 0.001 nan 4.420 nan 0.000 0.259 192 P C 0.015 177.157 177.300 -0.264 0.000 1.163 192 P CA 1.055 63.895 63.100 -0.434 0.000 0.760 192 P CB 0.132 31.617 31.700 -0.357 0.000 0.762 193 R N 2.599 122.983 120.500 -0.193 0.000 2.854 193 R HA 0.570 4.921 4.340 0.018 0.000 0.271 193 R C 1.026 177.270 176.300 -0.094 0.000 0.996 193 R CA -0.915 55.104 56.100 -0.134 0.000 0.961 193 R CB 1.509 31.726 30.300 -0.138 0.000 1.182 193 R HN 0.331 nan 8.270 nan 0.000 0.479 194 A N 0.459 123.237 122.820 -0.069 0.000 1.970 194 A HA -0.006 4.325 4.320 0.018 0.000 0.216 194 A C 0.219 177.776 177.584 -0.045 0.000 1.170 194 A CA 1.247 53.255 52.037 -0.048 0.000 0.645 194 A CB 0.130 19.109 19.000 -0.034 0.000 0.816 194 A HN 0.547 nan 8.150 nan 0.000 0.447 195 D N -3.208 117.161 120.400 -0.052 0.000 2.601 195 D HA 0.566 5.217 4.640 0.018 0.000 0.230 195 D C 0.568 176.838 176.300 -0.050 0.000 1.106 195 D CA 0.710 54.684 54.000 -0.044 0.000 0.873 195 D CB 1.881 42.658 40.800 -0.037 0.000 1.515 195 D HN 0.544 nan 8.370 nan 0.000 0.468 196 A N 2.116 124.914 122.820 -0.036 0.000 5.584 196 A HA -0.188 4.143 4.320 0.018 0.000 0.303 196 A C -2.019 175.548 177.584 -0.027 0.000 1.923 196 A CA 0.627 52.647 52.037 -0.028 0.000 0.717 196 A CB -2.839 16.143 19.000 -0.029 0.000 1.281 196 A HN 0.565 nan 8.150 nan 0.000 0.379 197 P HA 0.377 nan 4.420 nan 0.000 0.302 197 P C 0.444 177.757 177.300 0.022 0.000 1.301 197 P CA 0.193 63.290 63.100 -0.006 0.000 0.745 197 P CB 0.243 31.947 31.700 0.007 0.000 1.331 198 R N -0.960 119.559 120.500 0.031 0.000 2.123 198 R HA 0.192 4.543 4.340 0.018 0.000 0.209 198 R C 2.039 178.338 176.300 -0.001 0.000 1.078 198 R CA 0.836 56.943 56.100 0.011 0.000 1.028 198 R CB -0.329 29.972 30.300 0.003 0.000 0.939 198 R HN 0.468 nan 8.270 nan 0.000 0.463 199 N N -0.704 118.001 118.700 0.009 0.000 2.317 199 N HA 0.058 4.809 4.740 0.018 0.000 0.199 199 N C -0.602 174.720 175.510 -0.314 0.000 1.145 199 N CA 0.005 52.983 53.050 -0.121 0.000 0.882 199 N CB 0.779 39.166 38.487 -0.167 0.000 1.113 199 N HN 0.113 nan 8.380 nan 0.000 0.486 200 H N -0.626 118.521 119.070 0.128 0.000 2.961 200 H HA 0.255 4.822 4.556 0.019 0.000 0.371 200 H C -0.596 174.752 175.328 0.033 0.000 1.190 200 H CA -0.610 55.450 56.048 0.020 0.000 1.138 200 H CB 1.431 31.145 29.762 -0.080 0.000 1.816 200 H HN -0.002 nan 8.280 nan 0.000 0.551 201 C N 2.593 121.942 119.300 0.082 0.000 2.652 201 C HA 0.083 4.554 4.460 0.018 0.000 0.412 201 C C 0.965 175.950 174.990 -0.008 0.000 1.294 201 C CA -0.210 58.820 59.018 0.021 0.000 2.127 201 C CB -0.197 27.528 27.740 -0.026 0.000 2.691 201 C HN 0.761 nan 8.230 nan 0.000 0.615 202 D N 1.543 121.921 120.400 -0.037 0.000 2.440 202 D HA 0.134 4.785 4.640 0.018 0.000 0.258 202 D C 0.802 176.932 176.300 -0.283 0.000 1.092 202 D CA -0.699 53.194 54.000 -0.178 0.000 1.016 202 D CB 0.641 41.351 40.800 -0.150 0.000 1.141 202 D HN 0.318 nan 8.370 nan 0.000 0.552 203 L N 0.838 121.780 121.223 -0.468 0.000 2.083 203 L HA -0.156 4.196 4.340 0.018 0.000 0.209 203 L C 1.623 178.338 176.870 -0.258 0.000 1.083 203 L CA 1.705 56.303 54.840 -0.403 0.000 0.752 203 L CB -1.042 40.698 42.059 -0.532 0.000 0.899 203 L HN 0.342 nan 8.230 nan 0.000 0.433 204 N N -0.976 117.588 118.700 -0.226 0.000 2.166 204 N HA -0.141 4.610 4.740 0.018 0.000 0.186 204 N C 1.692 177.143 175.510 -0.099 0.000 1.019 204 N CA 1.806 54.769 53.050 -0.145 0.000 0.856 204 N CB -0.494 37.922 38.487 -0.118 0.000 0.993 204 N HN 0.412 nan 8.380 nan 0.000 0.426 205 T N 0.911 115.410 114.554 -0.090 0.000 2.777 205 T HA -0.032 4.329 4.350 0.018 0.000 0.266 205 T C 2.174 176.858 174.700 -0.026 0.000 1.040 205 T CA 0.736 62.807 62.100 -0.048 0.000 1.141 205 T CB -0.256 68.589 68.868 -0.037 0.000 0.868 205 T HN -0.030 nan 8.240 nan 0.000 0.444 206 V N 1.633 121.524 119.914 -0.039 0.000 2.343 206 V HA -0.123 4.008 4.120 0.018 0.000 0.247 206 V C 2.470 178.607 176.094 0.072 0.000 1.051 206 V CA 1.445 63.764 62.300 0.031 0.000 1.036 206 V CB -0.709 31.142 31.823 0.047 0.000 0.654 206 V HN 0.442 nan 8.190 nan 0.000 0.451 207 L N 0.080 121.272 121.223 -0.051 0.000 2.046 207 L HA -0.159 4.192 4.340 0.018 0.000 0.208 207 L C 2.734 179.634 176.870 0.049 0.000 1.077 207 L CA 1.591 56.403 54.840 -0.046 0.000 0.747 207 L CB -0.834 41.124 42.059 -0.169 0.000 0.896 207 L HN 0.358 nan 8.230 nan 0.000 0.432 208 A N 0.150 122.980 122.820 0.016 0.000 1.902 208 A HA -0.146 4.185 4.320 0.018 0.000 0.217 208 A C 2.262 179.875 177.584 0.049 0.000 1.181 208 A CA 1.355 53.407 52.037 0.026 0.000 0.623 208 A CB -0.665 18.339 19.000 0.006 0.000 0.818 208 A HN 0.349 nan 8.150 nan 0.000 0.443 209 L N -0.702 120.554 121.223 0.056 0.000 2.046 209 L HA -0.171 4.180 4.340 0.018 0.000 0.208 209 L C 2.334 179.254 176.870 0.082 0.000 1.077 209 L CA 1.584 56.461 54.840 0.062 0.000 0.747 209 L CB -0.480 41.614 42.059 0.058 0.000 0.896 209 L HN 0.412 nan 8.230 nan 0.000 0.432 210 N N -0.385 118.396 118.700 0.135 0.000 2.494 210 N HA -0.128 4.623 4.740 0.018 0.000 0.182 210 N C 1.782 177.360 175.510 0.113 0.000 1.076 210 N CA 0.550 53.682 53.050 0.136 0.000 0.908 210 N CB 0.138 38.754 38.487 0.214 0.000 0.967 210 N HN 0.292 nan 8.380 nan 0.000 0.449 211 Q N -0.844 119.020 119.800 0.106 0.000 2.170 211 Q HA -0.083 4.268 4.340 0.018 0.000 0.203 211 Q C 1.585 177.615 176.000 0.050 0.000 0.976 211 Q CA 1.172 57.019 55.803 0.074 0.000 0.858 211 Q CB 0.217 28.990 28.738 0.058 0.000 0.907 211 Q HN 0.246 nan 8.270 nan 0.000 0.433 212 V N 0.044 119.986 119.914 0.046 0.000 2.379 212 V HA -0.155 3.976 4.120 0.018 0.000 0.243 212 V C 1.951 178.061 176.094 0.026 0.000 1.035 212 V CA 1.259 63.579 62.300 0.033 0.000 1.035 212 V CB -0.199 31.644 31.823 0.033 0.000 0.673 212 V HN 0.296 nan 8.190 nan 0.000 0.457 213 I N -0.930 119.659 120.570 0.032 0.000 2.406 213 I HA -0.029 4.152 4.170 0.018 0.000 0.249 213 I C 1.295 177.414 176.117 0.004 0.000 1.122 213 I CA 0.561 61.872 61.300 0.019 0.000 1.431 213 I CB -0.113 37.902 38.000 0.026 0.000 1.087 213 I HN 0.256 nan 8.210 nan 0.000 0.424 214 R N 0.745 121.249 120.500 0.008 0.000 3.531 214 R HA -0.148 4.203 4.340 0.018 0.000 0.280 214 R C 0.367 176.647 176.300 -0.035 0.000 1.130 214 R CA 0.338 56.434 56.100 -0.007 0.000 0.757 214 R CB -2.208 28.091 30.300 -0.001 0.000 1.218 214 R HN 0.317 nan 8.270 nan 0.000 0.454 215 S N 1.098 116.766 115.700 -0.052 0.000 2.537 215 S HA 0.181 4.662 4.470 0.018 0.000 0.286 215 S C -0.566 173.965 174.600 -0.116 0.000 1.299 215 S CA -1.232 56.923 58.200 -0.075 0.000 1.067 215 S CB 0.886 64.038 63.200 -0.080 0.000 0.864 215 S HN 0.159 nan 8.310 nan 0.000 0.494 216 P HA 0.037 nan 4.420 nan 0.000 0.236 216 P C -0.003 177.223 177.300 -0.124 0.000 1.177 216 P CA 0.505 63.550 63.100 -0.092 0.000 0.773 216 P CB 0.080 31.750 31.700 -0.051 0.000 0.878 217 R N 0.275 120.692 120.500 -0.139 0.000 2.575 217 R HA 0.398 4.749 4.340 0.018 0.000 0.292 217 R C -1.705 174.493 176.300 -0.170 0.000 1.246 217 R CA -0.384 55.631 56.100 -0.141 0.000 0.973 217 R CB 1.446 31.705 30.300 -0.067 0.000 1.187 217 R HN -0.251 nan 8.270 nan 0.000 0.478 218 V N 6.472 126.211 119.914 -0.291 0.000 2.370 218 V HA 0.441 4.572 4.120 0.018 0.000 0.279 218 V C 0.225 176.277 176.094 -0.069 0.000 1.029 218 V CA -0.502 61.661 62.300 -0.229 0.000 0.870 218 V CB 1.609 33.165 31.823 -0.444 0.000 0.984 218 V HN 0.620 nan 8.190 nan 0.000 0.451 219 I N 6.061 126.617 120.570 -0.023 0.000 2.355 219 I HA 0.381 4.562 4.170 0.018 0.000 0.288 219 I C -0.266 175.866 176.117 0.026 0.000 0.999 219 I CA -0.393 60.915 61.300 0.013 0.000 1.163 219 I CB 1.420 39.402 38.000 -0.029 0.000 1.316 219 I HN 0.367 nan 8.210 nan 0.000 0.454 220 L N 5.796 127.082 121.223 0.105 0.000 2.349 220 L HA 0.457 4.808 4.340 0.018 0.000 0.275 220 L C 0.409 177.326 176.870 0.078 0.000 1.115 220 L CA 0.235 55.155 54.840 0.134 0.000 0.820 220 L CB 1.137 43.358 42.059 0.270 0.000 1.135 220 L HN 0.603 nan 8.230 nan 0.000 0.445 221 T N -0.286 114.300 114.554 0.054 0.000 2.696 221 T HA 0.259 4.620 4.350 0.018 0.000 0.291 221 T C -0.046 174.736 174.700 0.136 0.000 1.095 221 T CA -0.309 61.817 62.100 0.043 0.000 1.026 221 T CB 0.781 69.599 68.868 -0.084 0.000 1.390 221 T HN 0.782 nan 8.240 nan 0.000 0.513 222 H N 0.665 119.741 119.070 0.010 0.000 2.770 222 H HA -0.120 4.449 4.556 0.021 0.000 0.309 222 H C -0.423 174.906 175.328 0.001 0.000 1.206 222 H CA 0.480 56.532 56.048 0.006 0.000 1.147 222 H CB -0.981 28.781 29.762 0.000 0.000 1.422 222 H HN 0.290 nan 8.280 nan 0.000 0.420 223 I N 2.063 122.695 120.570 0.103 0.000 2.471 223 I HA 0.004 4.185 4.170 0.018 0.000 0.286 223 I C 1.459 177.656 176.117 0.134 0.000 1.079 223 I CA 0.380 61.792 61.300 0.187 0.000 1.398 223 I CB 0.924 39.016 38.000 0.153 0.000 1.403 223 I HN 0.326 nan 8.210 nan 0.000 0.530 224 S N 5.049 120.860 115.700 0.185 0.000 2.617 224 S HA 0.167 4.648 4.470 0.018 0.000 0.269 224 S C 1.354 176.130 174.600 0.292 0.000 1.292 224 S CA -0.256 58.071 58.200 0.212 0.000 1.010 224 S CB 0.566 63.898 63.200 0.220 0.000 0.944 224 S HN 0.776 nan 8.310 nan 0.000 0.536 225 H N 0.446 119.583 119.070 0.112 0.000 2.422 225 H HA -0.099 4.468 4.556 0.020 0.000 0.298 225 H C 1.742 177.155 175.328 0.142 0.000 1.098 225 H CA 1.366 57.479 56.048 0.109 0.000 1.315 225 H CB -0.334 29.479 29.762 0.085 0.000 1.382 225 H HN 0.641 nan 8.280 nan 0.000 0.523 226 Q N 0.015 119.751 119.800 -0.108 0.000 2.124 226 Q HA -0.089 4.262 4.340 0.018 0.000 0.202 226 Q C 1.888 178.016 176.000 0.213 0.000 0.977 226 Q CA 1.507 57.279 55.803 -0.051 0.000 0.850 226 Q CB -0.230 28.487 28.738 -0.034 0.000 0.901 226 Q HN 0.455 nan 8.270 nan 0.000 0.429 227 F N 1.447 121.443 119.950 0.077 0.000 2.163 227 F HA -0.141 4.398 4.527 0.019 0.000 0.297 227 F C 1.489 177.408 175.800 0.199 0.000 1.094 227 F CA 1.135 59.205 58.000 0.116 0.000 1.290 227 F CB -0.345 38.686 39.000 0.052 0.000 1.017 227 F HN 0.041 nan 8.300 nan 0.000 0.483 228 D N 0.314 120.796 120.400 0.137 0.000 2.123 228 D HA -0.155 4.497 4.640 0.018 0.000 0.196 228 D C 2.369 178.709 176.300 0.067 0.000 0.992 228 D CA 1.498 55.516 54.000 0.030 0.000 0.833 228 D CB -0.429 40.416 40.800 0.076 0.000 0.954 228 D HN 0.328 nan 8.370 nan 0.000 0.455 229 A N -0.105 122.780 122.820 0.109 0.000 1.902 229 A HA -0.180 4.151 4.320 0.018 0.000 0.217 229 A C 2.188 179.850 177.584 0.130 0.000 1.181 229 A CA 1.478 53.565 52.037 0.083 0.000 0.623 229 A CB -1.250 17.786 19.000 0.061 0.000 0.818 229 A HN 0.447 nan 8.150 nan 0.000 0.443 230 W N 0.514 121.839 121.300 0.042 0.000 2.358 230 W HA -0.121 4.550 4.660 0.017 0.000 0.303 230 W C 1.639 178.173 176.519 0.025 0.000 1.208 230 W CA 1.776 59.165 57.345 0.073 0.000 1.274 230 W CB -0.214 29.365 29.460 0.199 0.000 1.138 230 W HN 0.243 nan 8.180 nan 0.000 0.515 231 L N 0.375 121.730 121.223 0.219 0.000 2.275 231 L HA -0.215 4.136 4.340 0.018 0.000 0.215 231 L C 2.350 179.155 176.870 -0.108 0.000 1.119 231 L CA 0.992 55.832 54.840 -0.001 0.000 0.790 231 L CB -0.608 41.398 42.059 -0.088 0.000 0.919 231 L HN 0.070 nan 8.230 nan 0.000 0.443 232 M N -1.017 118.532 119.600 -0.084 0.000 2.460 232 M HA -0.159 4.332 4.480 0.018 0.000 0.263 232 M C 1.194 177.408 176.300 -0.143 0.000 1.071 232 M CA 1.552 56.794 55.300 -0.096 0.000 1.096 232 M CB -0.029 32.525 32.600 -0.076 0.000 1.408 232 M HN 0.204 nan 8.290 nan 0.000 0.463 233 E N -0.636 119.424 120.200 -0.233 0.000 2.641 233 E HA 0.191 4.553 4.350 0.018 0.000 0.224 233 E C -0.498 175.862 176.600 -0.401 0.000 0.951 233 E CA -0.120 56.119 56.400 -0.267 0.000 1.102 233 E CB 0.757 30.319 29.700 -0.230 0.000 1.091 233 E HN 0.362 nan 8.360 nan 0.000 0.507 234 N N 0.691 119.048 118.700 -0.572 0.000 2.260 234 N HA 0.421 5.173 4.740 0.018 0.000 0.293 234 N C -1.115 174.149 175.510 -0.410 0.000 1.058 234 N CA -0.349 52.278 53.050 -0.704 0.000 0.824 234 N CB 2.147 39.626 38.487 -1.679 0.000 1.551 234 N HN -0.035 nan 8.380 nan 0.000 0.475 235 A N 1.827 124.527 122.820 -0.200 0.000 2.286 235 A HA 0.628 4.959 4.320 0.018 0.000 0.286 235 A C 0.099 177.729 177.584 0.078 0.000 1.097 235 A CA -0.383 51.630 52.037 -0.042 0.000 0.821 235 A CB 0.465 19.456 19.000 -0.014 0.000 1.076 235 A HN 0.607 nan 8.150 nan 0.000 0.490 236 L N 1.273 122.577 121.223 0.134 0.000 2.399 236 L HA 0.395 4.746 4.340 0.018 0.000 0.265 236 L C -1.824 175.135 176.870 0.149 0.000 1.089 236 L CA -1.838 53.112 54.840 0.183 0.000 0.802 236 L CB 0.816 43.008 42.059 0.223 0.000 1.180 236 L HN 0.520 nan 8.230 nan 0.000 0.454 237 P HA 0.050 nan 4.420 nan 0.000 0.272 237 P C -0.501 176.965 177.300 0.277 0.000 1.230 237 P CA -0.382 62.814 63.100 0.160 0.000 0.788 237 P CB 0.602 32.365 31.700 0.104 0.000 0.949 238 S N 0.340 116.165 115.700 0.209 0.000 2.558 238 S HA 0.323 4.804 4.470 0.018 0.000 0.288 238 S C 1.402 176.131 174.600 0.216 0.000 1.318 238 S CA 1.027 59.333 58.200 0.177 0.000 1.056 238 S CB -0.983 62.283 63.200 0.110 0.000 0.853 238 S HN 0.909 nan 8.310 nan 0.000 0.505 239 G N 3.037 111.899 108.800 0.104 0.000 2.175 239 G HA2 -0.213 3.758 3.960 0.018 0.000 0.244 239 G HA3 -0.213 3.758 3.960 0.018 0.000 0.244 239 G C -0.060 174.673 174.900 -0.279 0.000 0.982 239 G CA 0.124 45.177 45.100 -0.078 0.000 0.641 239 G HN 0.638 nan 8.290 nan 0.000 0.527 240 F N 1.539 121.525 119.950 0.061 0.000 2.520 240 F HA 0.666 5.204 4.527 0.018 0.000 0.322 240 F C 0.347 176.194 175.800 0.078 0.000 1.103 240 F CA -0.474 57.569 58.000 0.073 0.000 0.926 240 F CB 1.809 40.866 39.000 0.095 0.000 1.154 240 F HN 0.330 nan 8.300 nan 0.000 0.453 241 E N 0.638 120.974 120.200 0.226 0.000 2.429 241 E HA 0.691 5.052 4.350 0.018 0.000 0.276 241 E C -1.944 174.753 176.600 0.163 0.000 0.953 241 E CA -1.109 55.394 56.400 0.172 0.000 0.787 241 E CB 2.320 32.093 29.700 0.121 0.000 1.307 241 E HN 0.277 nan 8.360 nan 0.000 0.458 242 V N 1.311 121.308 119.914 0.139 0.000 2.407 242 V HA 0.454 4.585 4.120 0.018 0.000 0.278 242 V C 0.912 177.090 176.094 0.140 0.000 1.037 242 V CA -0.111 62.258 62.300 0.116 0.000 0.900 242 V CB 0.968 32.826 31.823 0.058 0.000 0.983 242 V HN 0.795 nan 8.190 nan 0.000 0.459 243 G N 3.667 112.518 108.800 0.085 0.000 2.664 243 G HA2 0.459 4.430 3.960 0.018 0.000 0.242 243 G HA3 0.459 4.430 3.960 0.018 0.000 0.242 243 G C -0.761 174.216 174.900 0.127 0.000 1.225 243 G CA -0.068 45.045 45.100 0.021 0.000 0.849 243 G HN 0.838 nan 8.290 nan 0.000 0.581 244 F N -1.829 118.131 119.950 0.017 0.000 2.613 244 F HA 0.526 5.061 4.527 0.014 0.000 0.310 244 F C -0.884 174.925 175.800 0.015 0.000 1.085 244 F CA -1.869 56.134 58.000 0.005 0.000 0.945 244 F CB 1.021 40.005 39.000 -0.025 0.000 1.298 244 F HN 0.266 nan 8.300 nan 0.000 0.455 245 D N 1.386 121.894 120.400 0.180 0.000 2.487 245 D HA 0.403 5.054 4.640 0.018 0.000 0.243 245 D C 1.137 177.507 176.300 0.116 0.000 1.154 245 D CA 1.992 56.048 54.000 0.094 0.000 0.876 245 D CB 0.971 41.827 40.800 0.093 0.000 1.161 245 D HN 1.101 nan 8.370 nan 0.000 0.478 246 G N 2.506 111.312 108.800 0.010 0.000 2.195 246 G HA2 -0.324 3.647 3.960 0.018 0.000 0.246 246 G HA3 -0.324 3.647 3.960 0.018 0.000 0.246 246 G C 0.547 175.390 174.900 -0.095 0.000 0.984 246 G CA 0.151 45.262 45.100 0.020 0.000 0.633 246 G HN 0.571 nan 8.290 nan 0.000 0.525 247 M N 1.726 121.026 119.600 -0.499 0.000 2.284 247 M HA 0.287 4.778 4.480 0.018 0.000 0.351 247 M C 0.155 176.293 176.300 -0.270 0.000 1.443 247 M CA 0.780 55.606 55.300 -0.789 0.000 1.031 247 M CB 0.140 31.931 32.600 -1.350 0.000 1.893 247 M HN 0.303 nan 8.290 nan 0.000 0.456 248 E N 5.821 125.948 120.200 -0.121 0.000 2.191 248 E HA 0.465 4.826 4.350 0.018 0.000 0.278 248 E C -1.185 175.403 176.600 -0.021 0.000 0.972 248 E CA -0.501 55.878 56.400 -0.034 0.000 0.804 248 E CB 1.729 31.436 29.700 0.012 0.000 1.110 248 E HN 0.657 nan 8.360 nan 0.000 0.394 249 I N 1.973 122.544 120.570 0.001 0.000 2.406 249 I HA 0.390 4.571 4.170 0.018 0.000 0.290 249 I C 0.462 176.598 176.117 0.033 0.000 0.999 249 I CA -0.488 60.822 61.300 0.016 0.000 1.124 249 I CB 1.933 39.947 38.000 0.023 0.000 1.289 249 I HN 0.497 nan 8.210 nan 0.000 0.441 250 G N 0.000 108.820 108.800 0.033 0.000 5.446 250 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 250 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 250 G CA 0.000 45.124 45.100 0.039 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925