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 3b59_1_C DATA FIRST_RESID 3 DATA SEQUENCE LSRVTEIRYV GYGVKDFDAE KAFYADVWGL EPVGEDANNA WFKAQGADEH DATA SEQUENCE HVVQLRRADE NRIDVIALAA DSRSDVDALR ASVEAAGCKV ASEPAVLATP DATA SEQUENCE GGGYGFRFFS PDGLLFEVSS DVAKGAKRDL ARWEGVPVKI SHIVLHSPNH DATA SEQUENCE QDXVKFFTDV LGFKVSDWLG DFXCFLRCNS AHHRIAILPG PPCLNHVAYD DATA SEQUENCE XLSVDDXXRG AHRLKVKGID IGWGPGRHTA GNNTFSYFVT PGGFVTEYTS DATA SEQUENCE ELEEVDFDTH QYKVHVPAPX VXDQWGIGTG GPQTLPHPHA NPGLFQTAEA DATA SEQUENCE E 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.862 176.870 -0.013 0.000 1.165 3 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 3 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 4 S N 2.003 117.690 115.700 -0.021 0.000 2.565 4 S HA 0.677 5.147 4.470 0.000 0.000 0.276 4 S C -0.322 174.254 174.600 -0.040 0.000 1.326 4 S CA -0.675 57.509 58.200 -0.026 0.000 1.045 4 S CB 1.212 64.402 63.200 -0.017 0.000 0.918 4 S HN 0.725 nan 8.310 nan 0.000 0.505 5 R N -0.026 120.439 120.500 -0.058 0.000 2.831 5 R HA 0.702 5.042 4.340 0.000 0.000 0.266 5 R C -1.572 174.651 176.300 -0.128 0.000 1.051 5 R CA -1.180 54.864 56.100 -0.093 0.000 0.943 5 R CB 0.561 30.804 30.300 -0.095 0.000 1.228 5 R HN 0.386 nan 8.270 nan 0.000 0.467 6 V N 1.217 121.015 119.914 -0.193 0.000 2.715 6 V HA 0.094 4.214 4.120 0.000 0.000 0.299 6 V C 1.205 177.109 176.094 -0.316 0.000 1.054 6 V CA 0.739 62.913 62.300 -0.211 0.000 1.077 6 V CB 1.310 33.003 31.823 -0.215 0.000 0.972 6 V HN 1.094 nan 8.190 nan 0.000 0.484 7 T N -0.336 114.088 114.554 -0.217 0.000 2.959 7 T HA 0.340 4.690 4.350 0.000 0.000 0.254 7 T C 0.376 174.969 174.700 -0.179 0.000 1.003 7 T CA -0.070 61.885 62.100 -0.242 0.000 0.950 7 T CB 0.677 69.438 68.868 -0.179 0.000 1.090 7 T HN 0.545 nan 8.240 nan 0.000 0.503 8 E N -0.275 119.867 120.200 -0.096 0.000 2.442 8 E HA 0.544 4.894 4.350 0.000 0.000 0.278 8 E C -1.659 174.964 176.600 0.038 0.000 1.082 8 E CA -0.769 55.616 56.400 -0.024 0.000 0.861 8 E CB 1.878 31.568 29.700 -0.017 0.000 1.462 8 E HN 0.257 nan 8.360 nan 0.000 0.458 9 I N 1.419 122.022 120.570 0.056 0.000 2.460 9 I HA 0.389 4.559 4.170 0.000 0.000 0.298 9 I C 1.461 177.593 176.117 0.025 0.000 0.989 9 I CA -0.313 61.022 61.300 0.058 0.000 1.173 9 I CB 1.602 39.639 38.000 0.062 0.000 1.338 9 I HN 0.318 nan 8.210 nan 0.000 0.456 10 R N 3.700 124.194 120.500 -0.010 0.000 2.064 10 R HA 0.209 4.549 4.340 0.000 0.000 0.210 10 R C -0.768 175.588 176.300 0.094 0.000 1.221 10 R CA 0.557 56.678 56.100 0.034 0.000 1.055 10 R CB 0.443 30.770 30.300 0.044 0.000 0.946 10 R HN 0.667 nan 8.270 nan 0.000 0.459 11 Y N -3.219 117.036 120.300 -0.075 0.000 2.750 11 Y HA 0.593 5.143 4.550 0.000 0.000 0.335 11 Y C -1.472 174.386 175.900 -0.070 0.000 1.252 11 Y CA -1.489 56.573 58.100 -0.063 0.000 1.064 11 Y CB 1.179 39.558 38.460 -0.135 0.000 1.321 11 Y HN -0.317 nan 8.280 nan 0.000 0.451 12 V N 1.796 121.787 119.914 0.130 0.000 2.443 12 V HA 0.710 4.831 4.120 0.000 0.000 0.293 12 V C 0.124 176.227 176.094 0.016 0.000 1.021 12 V CA -0.335 61.885 62.300 -0.133 0.000 0.848 12 V CB 1.402 33.064 31.823 -0.267 0.000 0.998 12 V HN 1.130 nan 8.190 nan 0.000 0.424 13 G N 3.845 112.614 108.800 -0.052 0.000 2.320 13 G HA2 0.535 4.496 3.960 0.000 0.000 0.300 13 G HA3 0.535 4.496 3.960 0.000 0.000 0.300 13 G C -1.149 173.639 174.900 -0.188 0.000 1.126 13 G CA -0.068 45.071 45.100 0.065 0.000 0.896 13 G HN 0.497 nan 8.290 nan 0.000 0.436 14 Y N 0.739 120.998 120.300 -0.068 0.000 2.420 14 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 14 Y C 0.873 176.777 175.900 0.007 0.000 1.094 14 Y CA -0.576 57.444 58.100 -0.134 0.000 1.126 14 Y CB 2.427 40.713 38.460 -0.289 0.000 1.217 14 Y HN 0.616 nan 8.280 nan 0.000 0.462 15 G N 1.410 110.347 108.800 0.228 0.000 2.437 15 G HA2 0.509 4.469 3.960 0.000 0.000 0.315 15 G HA3 0.509 4.469 3.960 0.000 0.000 0.315 15 G C -1.800 173.300 174.900 0.334 0.000 1.210 15 G CA -0.536 44.695 45.100 0.218 0.000 0.943 15 G HN 0.528 nan 8.290 nan 0.000 0.471 16 V N 3.525 123.633 119.914 0.324 0.000 2.588 16 V HA 0.432 4.552 4.120 0.000 0.000 0.304 16 V C 0.956 177.196 176.094 0.243 0.000 1.042 16 V CA -0.762 61.741 62.300 0.339 0.000 0.877 16 V CB 1.829 33.881 31.823 0.382 0.000 0.996 16 V HN 0.814 nan 8.190 nan 0.000 0.425 17 K N 2.507 123.003 120.400 0.159 0.000 1.963 17 K HA -0.069 4.251 4.320 0.000 0.000 0.216 17 K C 0.766 177.448 176.600 0.136 0.000 1.045 17 K CA 1.608 57.960 56.287 0.107 0.000 0.954 17 K CB -0.069 32.461 32.500 0.049 0.000 0.732 17 K HN 0.776 nan 8.250 nan 0.000 0.442 18 D N 1.031 121.490 120.400 0.098 0.000 2.736 18 D HA -0.086 4.554 4.640 0.000 0.000 0.228 18 D C 0.872 177.262 176.300 0.150 0.000 1.077 18 D CA 0.096 54.153 54.000 0.094 0.000 1.096 18 D CB -0.448 40.366 40.800 0.024 0.000 1.138 18 D HN 0.127 nan 8.370 nan 0.000 0.461 19 F N 1.370 121.351 119.950 0.052 0.000 2.087 19 F HA -0.292 4.235 4.527 0.000 0.000 0.299 19 F C 1.746 177.595 175.800 0.082 0.000 1.100 19 F CA 1.717 59.759 58.000 0.069 0.000 1.226 19 F CB 0.261 39.291 39.000 0.049 0.000 0.983 19 F HN 0.159 nan 8.300 nan 0.000 0.479 20 D N 0.137 120.623 120.400 0.142 0.000 2.097 20 D HA -0.127 4.513 4.640 0.000 0.000 0.197 20 D C 2.410 178.705 176.300 -0.009 0.000 0.984 20 D CA 1.443 55.465 54.000 0.036 0.000 0.826 20 D CB -0.730 40.136 40.800 0.110 0.000 0.973 20 D HN 0.395 nan 8.370 nan 0.000 0.460 21 A N 1.047 123.874 122.820 0.012 0.000 1.908 21 A HA -0.224 4.096 4.320 0.000 0.000 0.218 21 A C 2.138 179.708 177.584 -0.022 0.000 1.181 21 A CA 1.823 53.857 52.037 -0.005 0.000 0.627 21 A CB -0.505 18.485 19.000 -0.018 0.000 0.818 21 A HN 0.103 nan 8.150 nan 0.000 0.445 22 E N -0.209 119.966 120.200 -0.042 0.000 2.150 22 E HA -0.098 4.252 4.350 0.000 0.000 0.193 22 E C 1.963 178.576 176.600 0.022 0.000 0.985 22 E CA 1.338 57.715 56.400 -0.039 0.000 0.814 22 E CB -0.135 29.569 29.700 0.006 0.000 0.752 22 E HN 0.612 nan 8.360 nan 0.000 0.466 23 K N -0.619 119.751 120.400 -0.049 0.000 2.025 23 K HA -0.037 4.284 4.320 0.000 0.000 0.207 23 K C 2.037 178.676 176.600 0.064 0.000 1.049 23 K CA 1.012 57.338 56.287 0.065 0.000 0.933 23 K CB -0.141 32.302 32.500 -0.094 0.000 0.714 23 K HN 0.163 nan 8.250 nan 0.000 0.438 24 A N 0.859 123.695 122.820 0.026 0.000 1.902 24 A HA -0.190 4.130 4.320 0.000 0.000 0.217 24 A C 1.950 179.513 177.584 -0.035 0.000 1.181 24 A CA 1.253 53.300 52.037 0.016 0.000 0.623 24 A CB -0.743 18.270 19.000 0.022 0.000 0.818 24 A HN 0.413 nan 8.150 nan 0.000 0.443 25 F N -0.370 119.456 119.950 -0.206 0.000 2.025 25 F HA -0.276 4.251 4.527 0.000 0.000 0.297 25 F C 2.158 177.729 175.800 -0.383 0.000 1.132 25 F CA 2.102 59.908 58.000 -0.323 0.000 1.191 25 F CB -0.794 37.915 39.000 -0.486 0.000 0.963 25 F HN 0.321 nan 8.300 nan 0.000 0.481 26 Y N -0.218 119.811 120.300 -0.452 0.000 2.256 26 Y HA -0.183 4.368 4.550 0.000 0.000 0.288 26 Y C 2.470 178.039 175.900 -0.552 0.000 1.155 26 Y CA 1.263 58.944 58.100 -0.699 0.000 1.203 26 Y CB -0.620 37.118 38.460 -1.204 0.000 0.980 26 Y HN 0.235 nan 8.280 nan 0.000 0.530 27 A N -0.880 121.784 122.820 -0.259 0.000 1.973 27 A HA -0.005 4.316 4.320 0.000 0.000 0.210 27 A C 1.330 178.873 177.584 -0.069 0.000 1.200 27 A CA 1.148 53.150 52.037 -0.059 0.000 0.707 27 A CB -0.029 19.052 19.000 0.135 0.000 0.862 27 A HN 0.255 nan 8.150 nan 0.000 0.461 28 D N -1.133 119.205 120.400 -0.102 0.000 2.389 28 D HA 0.166 4.806 4.640 0.000 0.000 0.206 28 D C 1.480 177.699 176.300 -0.135 0.000 1.055 28 D CA 0.686 54.636 54.000 -0.084 0.000 0.856 28 D CB 0.763 41.538 40.800 -0.043 0.000 0.957 28 D HN 0.240 nan 8.370 nan 0.000 0.509 29 V N -0.774 118.988 119.914 -0.252 0.000 2.950 29 V HA 0.054 4.175 4.120 0.000 0.000 0.231 29 V C 1.675 177.549 176.094 -0.366 0.000 1.205 29 V CA -0.132 61.986 62.300 -0.304 0.000 1.239 29 V CB 0.319 31.935 31.823 -0.346 0.000 1.050 29 V HN 0.267 nan 8.190 nan 0.000 0.498 30 W N 1.440 122.185 121.300 -0.926 0.000 2.525 30 W HA 0.108 4.769 4.660 0.000 0.000 0.259 30 W C 1.454 177.785 176.519 -0.313 0.000 1.253 30 W CA 1.154 58.044 57.345 -0.758 0.000 1.262 30 W CB 0.337 29.120 29.460 -1.129 0.000 1.122 30 W HN 0.521 nan 8.180 nan 0.000 0.607 31 G N 1.290 109.957 108.800 -0.222 0.000 2.132 31 G HA2 -0.275 3.685 3.960 0.000 0.000 0.228 31 G HA3 -0.275 3.685 3.960 0.000 0.000 0.228 31 G C -0.206 174.637 174.900 -0.096 0.000 1.000 31 G CA -0.063 44.925 45.100 -0.186 0.000 0.693 31 G HN 0.162 nan 8.290 nan 0.000 0.515 32 L N -0.259 120.953 121.223 -0.017 0.000 2.399 32 L HA 0.668 5.008 4.340 0.000 0.000 0.265 32 L C 0.548 177.493 176.870 0.125 0.000 1.089 32 L CA -0.925 53.965 54.840 0.083 0.000 0.802 32 L CB 1.359 43.503 42.059 0.141 0.000 1.180 32 L HN 0.176 nan 8.230 nan 0.000 0.454 33 E N 2.962 123.266 120.200 0.174 0.000 2.174 33 E HA 0.321 4.671 4.350 0.000 0.000 0.282 33 E C -2.472 174.289 176.600 0.269 0.000 0.992 33 E CA -2.137 54.368 56.400 0.175 0.000 0.803 33 E CB 1.334 31.096 29.700 0.103 0.000 1.090 33 E HN 0.092 nan 8.360 nan 0.000 0.396 34 P HA -0.003 nan 4.420 nan 0.000 0.268 34 P C -0.233 177.112 177.300 0.075 0.000 1.205 34 P CA 0.014 63.238 63.100 0.206 0.000 0.771 34 P CB 1.007 32.806 31.700 0.166 0.000 0.858 35 V N 1.673 121.594 119.914 0.012 0.000 3.562 35 V HA 0.466 4.586 4.120 0.000 0.000 0.270 35 V C 0.688 176.768 176.094 -0.023 0.000 1.418 35 V CA 0.740 63.030 62.300 -0.017 0.000 1.033 35 V CB 0.367 32.164 31.823 -0.043 0.000 0.820 35 V HN 0.840 nan 8.190 nan 0.000 0.441 36 G N -0.259 108.560 108.800 0.031 0.000 2.429 36 G HA2 0.520 4.480 3.960 0.000 0.000 0.300 36 G HA3 0.520 4.480 3.960 0.000 0.000 0.300 36 G C -1.669 173.410 174.900 0.299 0.000 1.598 36 G CA -0.472 44.690 45.100 0.103 0.000 0.863 36 G HN 0.057 nan 8.290 nan 0.000 0.614 37 E N -0.303 120.043 120.200 0.244 0.000 2.392 37 E HA 0.628 4.979 4.350 0.000 0.000 0.269 37 E C -1.438 175.338 176.600 0.293 0.000 0.924 37 E CA -0.897 55.647 56.400 0.241 0.000 0.784 37 E CB 3.007 32.778 29.700 0.119 0.000 1.292 37 E HN 0.583 nan 8.360 nan 0.000 0.447 38 D N 0.089 120.640 120.400 0.252 0.000 2.609 38 D HA 0.212 4.852 4.640 0.000 0.000 0.239 38 D C 0.097 176.458 176.300 0.102 0.000 1.229 38 D CA -0.211 53.905 54.000 0.193 0.000 0.808 38 D CB 1.560 42.538 40.800 0.297 0.000 1.448 38 D HN 0.475 nan 8.370 nan 0.000 0.433 39 A N 2.106 124.958 122.820 0.053 0.000 2.009 39 A HA -0.236 4.085 4.320 0.000 0.000 0.222 39 A C 1.373 178.887 177.584 -0.117 0.000 1.175 39 A CA 1.756 53.791 52.037 -0.003 0.000 0.651 39 A CB -0.402 18.592 19.000 -0.010 0.000 0.815 39 A HN 0.657 nan 8.150 nan 0.000 0.459 40 N N -1.099 117.513 118.700 -0.146 0.000 2.171 40 N HA 0.096 4.836 4.740 0.000 0.000 0.212 40 N C -0.507 174.775 175.510 -0.379 0.000 1.184 40 N CA 0.029 52.873 53.050 -0.344 0.000 0.888 40 N CB 0.368 38.727 38.487 -0.212 0.000 1.038 40 N HN 0.481 nan 8.380 nan 0.000 0.517 41 N N 0.297 118.901 118.700 -0.160 0.000 2.571 41 N HA 0.637 5.378 4.740 0.000 0.000 0.273 41 N C -1.297 174.040 175.510 -0.288 0.000 1.340 41 N CA -0.422 52.462 53.050 -0.275 0.000 0.789 41 N CB 2.632 40.734 38.487 -0.642 0.000 1.514 41 N HN -0.106 nan 8.380 nan 0.000 0.499 42 A N 0.454 122.837 122.820 -0.728 0.000 2.488 42 A HA 0.589 4.910 4.320 0.000 0.000 0.295 42 A C -1.964 174.991 177.584 -1.049 0.000 1.045 42 A CA -0.712 50.910 52.037 -0.691 0.000 0.703 42 A CB 1.329 20.030 19.000 -0.499 0.000 1.271 42 A HN 0.527 nan 8.150 nan 0.000 0.400 43 W N 2.198 123.132 121.300 -0.610 0.000 2.587 43 W HA 0.667 5.327 4.660 0.000 0.000 0.324 43 W C -1.536 174.605 176.519 -0.629 0.000 1.040 43 W CA -0.504 56.544 57.345 -0.495 0.000 1.222 43 W CB 1.871 31.096 29.460 -0.390 0.000 1.381 43 W HN 0.590 nan 8.180 nan 0.000 0.483 44 F N 1.459 121.518 119.950 0.182 0.000 2.611 44 F HA 0.574 5.101 4.527 0.000 0.000 0.324 44 F C 0.169 176.074 175.800 0.174 0.000 1.061 44 F CA -1.152 56.925 58.000 0.128 0.000 0.954 44 F CB 2.189 41.215 39.000 0.042 0.000 1.301 44 F HN 0.072 nan 8.300 nan 0.000 0.482 45 K N 0.726 121.330 120.400 0.341 0.000 2.509 45 K HA 0.882 5.202 4.320 0.000 0.000 0.266 45 K C -1.819 174.910 176.600 0.215 0.000 0.987 45 K CA -0.972 55.466 56.287 0.252 0.000 0.868 45 K CB 2.208 34.802 32.500 0.156 0.000 1.421 45 K HN 0.765 nan 8.250 nan 0.000 0.444 46 A N 2.462 125.401 122.820 0.198 0.000 2.309 46 A HA 0.180 4.500 4.320 0.000 0.000 0.290 46 A C 0.630 178.274 177.584 0.101 0.000 1.206 46 A CA -0.395 51.745 52.037 0.171 0.000 0.850 46 A CB 0.629 19.755 19.000 0.209 0.000 1.118 46 A HN 0.892 nan 8.150 nan 0.000 0.523 47 Q N 2.411 122.251 119.800 0.067 0.000 2.234 47 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 47 Q C 1.535 177.550 176.000 0.024 0.000 0.980 47 Q CA 1.508 57.331 55.803 0.034 0.000 0.869 47 Q CB 0.028 28.771 28.738 0.009 0.000 0.912 47 Q HN 0.896 nan 8.270 nan 0.000 0.436 48 G N -0.571 108.246 108.800 0.029 0.000 3.284 48 G HA2 0.452 4.413 3.960 0.000 0.000 0.236 48 G HA3 0.452 4.413 3.960 0.000 0.000 0.236 48 G C -0.258 174.660 174.900 0.030 0.000 1.158 48 G CA 0.336 45.447 45.100 0.018 0.000 0.774 48 G HN 0.267 nan 8.290 nan 0.000 0.545 49 A N 0.406 123.254 122.820 0.046 0.000 2.515 49 A HA 0.553 4.873 4.320 0.000 0.000 0.298 49 A C 0.215 177.828 177.584 0.049 0.000 1.059 49 A CA -0.272 51.795 52.037 0.049 0.000 0.698 49 A CB 1.266 20.306 19.000 0.067 0.000 1.289 49 A HN 0.098 nan 8.150 nan 0.000 0.404 50 D N 0.375 120.800 120.400 0.042 0.000 2.349 50 D HA 0.064 4.705 4.640 0.000 0.000 0.224 50 D C 0.368 176.704 176.300 0.061 0.000 1.029 50 D CA 0.182 54.207 54.000 0.041 0.000 0.879 50 D CB 0.114 40.934 40.800 0.033 0.000 0.906 50 D HN 0.491 nan 8.370 nan 0.000 0.528 51 E N 0.483 120.730 120.200 0.078 0.000 2.415 51 E HA -0.110 4.240 4.350 0.000 0.000 0.263 51 E C 1.230 177.917 176.600 0.144 0.000 0.995 51 E CA 0.007 56.473 56.400 0.109 0.000 0.915 51 E CB 0.261 30.022 29.700 0.103 0.000 0.951 51 E HN 0.173 nan 8.360 nan 0.000 0.449 52 H N 4.607 123.735 119.070 0.097 0.000 2.255 52 H HA -0.196 4.361 4.556 0.000 0.000 0.290 52 H C 0.239 175.713 175.328 0.243 0.000 1.087 52 H CA 2.405 58.547 56.048 0.156 0.000 1.213 52 H CB 0.192 30.080 29.762 0.210 0.000 1.349 52 H HN 0.747 nan 8.280 nan 0.000 0.487 53 H N -2.347 116.866 119.070 0.238 0.000 2.996 53 H HA 0.312 4.868 4.556 0.000 0.000 0.368 53 H C 0.618 176.088 175.328 0.237 0.000 1.185 53 H CA -0.066 56.102 56.048 0.200 0.000 1.160 53 H CB 1.195 31.091 29.762 0.224 0.000 1.820 53 H HN 0.076 nan 8.280 nan 0.000 0.547 54 V N -0.307 119.779 119.914 0.287 0.000 3.635 54 V HA 0.369 4.489 4.120 0.000 0.000 0.266 54 V C 0.081 176.379 176.094 0.339 0.000 1.316 54 V CA 0.139 62.608 62.300 0.281 0.000 1.060 54 V CB 0.291 32.293 31.823 0.298 0.000 0.820 54 V HN 0.319 nan 8.190 nan 0.000 0.447 55 V N 0.999 121.116 119.914 0.338 0.000 2.841 55 V HA 0.561 4.681 4.120 0.000 0.000 0.310 55 V C -1.089 175.173 176.094 0.280 0.000 1.090 55 V CA -0.419 62.053 62.300 0.286 0.000 0.930 55 V CB 1.961 33.765 31.823 -0.031 0.000 1.014 55 V HN 0.535 nan 8.190 nan 0.000 0.425 56 Q N 3.440 123.381 119.800 0.234 0.000 2.304 56 Q HA 0.684 5.025 4.340 0.000 0.000 0.270 56 Q C -2.027 173.980 176.000 0.013 0.000 1.035 56 Q CA -0.573 55.214 55.803 -0.025 0.000 0.781 56 Q CB 2.005 30.735 28.738 -0.013 0.000 1.261 56 Q HN 0.727 nan 8.270 nan 0.000 0.444 57 L N 3.740 124.892 121.223 -0.118 0.000 2.322 57 L HA 0.653 4.993 4.340 0.000 0.000 0.281 57 L C -0.385 176.572 176.870 0.146 0.000 1.014 57 L CA -0.722 54.168 54.840 0.085 0.000 0.815 57 L CB 1.801 43.914 42.059 0.090 0.000 1.247 57 L HN 0.553 nan 8.230 nan 0.000 0.421 58 R N 3.425 124.052 120.500 0.212 0.000 2.439 58 R HA 0.361 4.701 4.340 0.000 0.000 0.310 58 R C -0.463 175.889 176.300 0.086 0.000 0.955 58 R CA -0.803 55.348 56.100 0.084 0.000 0.853 58 R CB 1.580 31.891 30.300 0.018 0.000 1.171 58 R HN 0.616 nan 8.270 nan 0.000 0.449 59 R N 3.042 123.354 120.500 -0.312 0.000 2.458 59 R HA 0.215 4.555 4.340 0.000 0.000 0.303 59 R C -1.223 175.019 176.300 -0.097 0.000 1.013 59 R CA 0.566 56.466 56.100 -0.333 0.000 1.026 59 R CB 0.558 30.403 30.300 -0.759 0.000 0.948 59 R HN 0.689 nan 8.270 nan 0.000 0.417 60 A N 3.279 126.112 122.820 0.022 0.000 2.527 60 A HA 0.274 4.594 4.320 0.000 0.000 0.293 60 A C -0.425 177.182 177.584 0.038 0.000 1.117 60 A CA -0.834 51.222 52.037 0.032 0.000 0.723 60 A CB 1.508 20.553 19.000 0.075 0.000 1.313 60 A HN 0.809 nan 8.150 nan 0.000 0.411 61 D N 0.177 120.594 120.400 0.027 0.000 2.349 61 D HA 0.080 4.720 4.640 0.000 0.000 0.224 61 D C 0.183 176.501 176.300 0.030 0.000 1.029 61 D CA 1.097 55.111 54.000 0.023 0.000 0.879 61 D CB 0.573 41.380 40.800 0.013 0.000 0.906 61 D HN 0.648 nan 8.370 nan 0.000 0.528 62 E N 0.136 120.365 120.200 0.049 0.000 2.396 62 E HA 0.108 4.458 4.350 0.000 0.000 0.280 62 E C -1.457 175.200 176.600 0.095 0.000 1.065 62 E CA -0.736 55.695 56.400 0.051 0.000 0.831 62 E CB 1.081 30.803 29.700 0.037 0.000 1.272 62 E HN -0.278 nan 8.360 nan 0.000 0.443 63 N N 2.610 121.366 118.700 0.093 0.000 2.472 63 N HA 0.392 5.133 4.740 0.000 0.000 0.277 63 N C -0.533 175.122 175.510 0.242 0.000 1.081 63 N CA 0.019 53.184 53.050 0.191 0.000 0.973 63 N CB 0.943 39.437 38.487 0.013 0.000 1.105 63 N HN 0.542 nan 8.380 nan 0.000 0.470 64 R N 0.183 120.898 120.500 0.357 0.000 2.752 64 R HA 0.418 4.758 4.340 0.000 0.000 0.277 64 R C -1.638 174.757 176.300 0.159 0.000 1.024 64 R CA -0.771 55.474 56.100 0.240 0.000 0.866 64 R CB 0.559 30.931 30.300 0.119 0.000 1.278 64 R HN 0.135 nan 8.270 nan 0.000 0.473 65 I N 2.498 123.073 120.570 0.008 0.000 2.312 65 I HA 0.170 4.340 4.170 0.000 0.000 0.290 65 I C 0.226 176.247 176.117 -0.159 0.000 1.008 65 I CA -0.341 60.843 61.300 -0.193 0.000 1.226 65 I CB 1.229 39.059 38.000 -0.285 0.000 1.371 65 I HN 0.713 nan 8.210 nan 0.000 0.468 66 D N 4.482 124.792 120.400 -0.150 0.000 2.120 66 D HA 0.012 4.653 4.640 0.000 0.000 0.202 66 D C 0.622 176.810 176.300 -0.186 0.000 0.972 66 D CA 1.342 55.282 54.000 -0.101 0.000 0.837 66 D CB 0.841 41.619 40.800 -0.036 0.000 0.989 66 D HN 0.294 nan 8.370 nan 0.000 0.469 67 V N -0.081 119.677 119.914 -0.259 0.000 3.178 67 V HA 0.402 4.522 4.120 0.000 0.000 0.302 67 V C -1.805 173.996 176.094 -0.489 0.000 1.262 67 V CA -0.809 61.270 62.300 -0.368 0.000 1.030 67 V CB 2.577 34.244 31.823 -0.260 0.000 1.074 67 V HN -0.098 nan 8.190 nan 0.000 0.438 68 I N 4.967 125.168 120.570 -0.615 0.000 2.466 68 I HA 0.628 4.798 4.170 0.000 0.000 0.279 68 I C 0.260 176.146 176.117 -0.385 0.000 1.033 68 I CA -0.536 60.434 61.300 -0.549 0.000 1.123 68 I CB 1.647 39.218 38.000 -0.714 0.000 1.237 68 I HN 0.770 nan 8.210 nan 0.000 0.460 69 A N 8.145 130.633 122.820 -0.553 0.000 2.276 69 A HA 0.749 5.069 4.320 0.000 0.000 0.300 69 A C -0.400 177.055 177.584 -0.214 0.000 1.235 69 A CA -0.250 51.494 52.037 -0.487 0.000 0.867 69 A CB 0.367 18.778 19.000 -0.981 0.000 1.137 69 A HN 0.687 nan 8.150 nan 0.000 0.527 70 L N 1.761 122.948 121.223 -0.061 0.000 2.334 70 L HA 0.750 5.090 4.340 0.000 0.000 0.270 70 L C 0.613 177.488 176.870 0.008 0.000 1.018 70 L CA -0.741 54.119 54.840 0.032 0.000 0.811 70 L CB 1.834 43.972 42.059 0.131 0.000 1.271 70 L HN 0.720 nan 8.230 nan 0.000 0.443 71 A N 1.132 123.963 122.820 0.018 0.000 2.312 71 A HA 0.866 5.186 4.320 0.000 0.000 0.328 71 A C -0.542 177.046 177.584 0.005 0.000 1.158 71 A CA -0.379 51.666 52.037 0.015 0.000 0.821 71 A CB 1.332 20.338 19.000 0.010 0.000 1.170 71 A HN 0.768 nan 8.150 nan 0.000 0.490 72 A N 1.611 124.448 122.820 0.028 0.000 2.401 72 A HA 0.605 4.925 4.320 0.000 0.000 0.310 72 A C 0.021 177.622 177.584 0.028 0.000 1.075 72 A CA -0.458 51.596 52.037 0.029 0.000 0.746 72 A CB 0.876 19.925 19.000 0.082 0.000 1.277 72 A HN 0.749 nan 8.150 nan 0.000 0.425 73 D N 0.637 121.040 120.400 0.005 0.000 2.078 73 D HA -0.021 4.619 4.640 0.000 0.000 0.193 73 D C 1.277 177.592 176.300 0.025 0.000 0.990 73 D CA 2.524 56.526 54.000 0.003 0.000 0.827 73 D CB 0.104 40.893 40.800 -0.019 0.000 0.975 73 D HN 0.667 nan 8.370 nan 0.000 0.451 74 S N -1.780 113.939 115.700 0.033 0.000 2.709 74 S HA 0.450 4.920 4.470 0.000 0.000 0.302 74 S C 0.643 175.286 174.600 0.072 0.000 1.127 74 S CA -0.952 57.269 58.200 0.035 0.000 0.905 74 S CB 2.363 65.566 63.200 0.005 0.000 1.151 74 S HN 0.002 nan 8.310 nan 0.000 0.510 75 R N 0.732 121.251 120.500 0.032 0.000 2.105 75 R HA -0.104 4.237 4.340 0.000 0.000 0.239 75 R C 2.203 178.531 176.300 0.047 0.000 1.135 75 R CA 2.148 58.249 56.100 0.002 0.000 0.967 75 R CB -0.666 29.441 30.300 -0.322 0.000 0.861 75 R HN 0.833 nan 8.270 nan 0.000 0.442 76 S N -0.573 115.126 115.700 -0.001 0.000 2.515 76 S HA -0.047 4.423 4.470 0.000 0.000 0.231 76 S C 1.083 175.699 174.600 0.026 0.000 0.987 76 S CA 0.916 59.119 58.200 0.004 0.000 0.936 76 S CB 0.145 63.334 63.200 -0.019 0.000 0.766 76 S HN 0.300 nan 8.310 nan 0.000 0.528 77 D N 1.329 121.758 120.400 0.049 0.000 2.240 77 D HA 0.100 4.740 4.640 0.000 0.000 0.206 77 D C 2.011 178.362 176.300 0.085 0.000 0.963 77 D CA 0.614 54.641 54.000 0.045 0.000 0.863 77 D CB -0.016 40.805 40.800 0.035 0.000 0.973 77 D HN 0.317 nan 8.370 nan 0.000 0.501 78 V N 1.950 121.960 119.914 0.160 0.000 2.427 78 V HA -0.183 3.938 4.120 0.000 0.000 0.248 78 V C 1.867 178.004 176.094 0.072 0.000 1.051 78 V CA 1.546 63.992 62.300 0.243 0.000 1.048 78 V CB -0.295 31.740 31.823 0.353 0.000 0.666 78 V HN 0.076 nan 8.190 nan 0.000 0.456 79 D N 0.577 121.010 120.400 0.054 0.000 2.123 79 D HA -0.077 4.564 4.640 0.000 0.000 0.200 79 D C 2.279 178.499 176.300 -0.133 0.000 0.976 79 D CA 1.535 55.489 54.000 -0.076 0.000 0.831 79 D CB -0.252 40.551 40.800 0.006 0.000 0.974 79 D HN 0.433 nan 8.370 nan 0.000 0.469 80 A N 1.154 123.935 122.820 -0.064 0.000 1.908 80 A HA -0.140 4.180 4.320 0.000 0.000 0.218 80 A C 2.392 179.917 177.584 -0.099 0.000 1.181 80 A CA 1.014 53.009 52.037 -0.070 0.000 0.627 80 A CB -0.831 18.146 19.000 -0.038 0.000 0.818 80 A HN 0.195 nan 8.150 nan 0.000 0.445 81 L N -1.181 120.000 121.223 -0.071 0.000 2.217 81 L HA -0.122 4.218 4.340 0.000 0.000 0.211 81 L C 2.669 179.438 176.870 -0.170 0.000 1.107 81 L CA 1.300 56.107 54.840 -0.054 0.000 0.783 81 L CB -0.411 41.712 42.059 0.105 0.000 0.919 81 L HN 0.407 nan 8.230 nan 0.000 0.442 82 R N 1.197 121.407 120.500 -0.484 0.000 2.081 82 R HA -0.128 4.213 4.340 0.000 0.000 0.235 82 R C 2.132 178.201 176.300 -0.386 0.000 1.131 82 R CA 1.873 57.431 56.100 -0.903 0.000 0.960 82 R CB -0.616 29.035 30.300 -1.082 0.000 0.856 82 R HN 0.266 nan 8.270 nan 0.000 0.436 83 A N -0.749 121.919 122.820 -0.253 0.000 1.897 83 A HA -0.051 4.269 4.320 0.000 0.000 0.215 83 A C 2.326 179.840 177.584 -0.117 0.000 1.181 83 A CA 1.561 53.508 52.037 -0.149 0.000 0.620 83 A CB -0.952 17.982 19.000 -0.110 0.000 0.821 83 A HN 0.451 nan 8.150 nan 0.000 0.443 84 S N -0.719 114.904 115.700 -0.128 0.000 2.382 84 S HA -0.125 4.345 4.470 0.000 0.000 0.228 84 S C 1.910 176.442 174.600 -0.115 0.000 1.027 84 S CA 1.530 59.663 58.200 -0.113 0.000 0.991 84 S CB -0.397 62.724 63.200 -0.131 0.000 0.823 84 S HN 0.284 nan 8.310 nan 0.000 0.469 85 V N 1.306 121.119 119.914 -0.168 0.000 2.307 85 V HA -0.147 3.973 4.120 0.000 0.000 0.245 85 V C 2.438 178.519 176.094 -0.022 0.000 1.045 85 V CA 2.360 64.565 62.300 -0.159 0.000 1.024 85 V CB -0.650 30.934 31.823 -0.399 0.000 0.651 85 V HN 0.624 nan 8.190 nan 0.000 0.449 86 E N 0.367 120.545 120.200 -0.038 0.000 2.038 86 E HA -0.234 4.116 4.350 0.000 0.000 0.195 86 E C 2.157 178.764 176.600 0.012 0.000 1.000 86 E CA 1.776 58.178 56.400 0.003 0.000 0.803 86 E CB -0.444 29.242 29.700 -0.023 0.000 0.750 86 E HN 0.538 nan 8.360 nan 0.000 0.448 87 A N 0.938 123.753 122.820 -0.008 0.000 1.948 87 A HA -0.153 4.167 4.320 0.000 0.000 0.220 87 A C 2.358 179.959 177.584 0.029 0.000 1.177 87 A CA 1.993 54.031 52.037 0.002 0.000 0.636 87 A CB -0.974 18.018 19.000 -0.014 0.000 0.815 87 A HN 0.447 nan 8.150 nan 0.000 0.449 88 A N -1.874 120.980 122.820 0.056 0.000 2.235 88 A HA 0.393 4.713 4.320 0.000 0.000 0.208 88 A C 1.797 179.442 177.584 0.102 0.000 1.172 88 A CA 1.224 53.328 52.037 0.112 0.000 0.786 88 A CB -1.111 18.029 19.000 0.234 0.000 0.804 88 A HN 1.997 nan 8.150 nan 0.000 0.479 89 G N -1.941 106.903 108.800 0.073 0.000 2.143 89 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 89 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 89 G C 0.247 175.196 174.900 0.081 0.000 0.981 89 G CA 0.068 45.205 45.100 0.060 0.000 0.665 89 G HN 0.637 nan 8.290 nan 0.000 0.528 90 C N 0.380 119.754 119.300 0.124 0.000 2.604 90 C HA 0.585 5.045 4.460 0.000 0.000 0.396 90 C C 1.118 176.249 174.990 0.235 0.000 1.282 90 C CA -0.561 58.577 59.018 0.200 0.000 2.292 90 C CB 1.189 29.105 27.740 0.294 0.000 2.633 90 C HN 0.618 nan 8.230 nan 0.000 0.620 91 K N 1.336 121.929 120.400 0.323 0.000 2.339 91 K HA 0.399 4.719 4.320 0.000 0.000 0.286 91 K C -1.071 175.786 176.600 0.429 0.000 1.050 91 K CA -0.166 56.323 56.287 0.337 0.000 0.956 91 K CB 0.434 33.169 32.500 0.392 0.000 0.990 91 K HN 0.556 nan 8.250 nan 0.000 0.475 92 V N 4.816 124.920 119.914 0.318 0.000 2.350 92 V HA 0.213 4.333 4.120 0.000 0.000 0.276 92 V C 0.869 177.115 176.094 0.255 0.000 1.028 92 V CA -0.323 62.168 62.300 0.319 0.000 0.860 92 V CB 0.867 32.839 31.823 0.250 0.000 0.990 92 V HN 1.002 nan 8.190 nan 0.000 0.453 93 A N 3.967 126.902 122.820 0.193 0.000 2.123 93 A HA 0.340 4.660 4.320 0.000 0.000 0.214 93 A C 0.953 178.597 177.584 0.100 0.000 1.152 93 A CA 0.546 52.656 52.037 0.120 0.000 0.728 93 A CB 0.117 19.060 19.000 -0.096 0.000 0.814 93 A HN 0.686 nan 8.150 nan 0.000 0.464 94 S N -0.632 115.148 115.700 0.135 0.000 2.547 94 S HA 0.421 4.891 4.470 0.000 0.000 0.270 94 S C -1.565 173.138 174.600 0.171 0.000 1.150 94 S CA -0.846 57.427 58.200 0.122 0.000 0.850 94 S CB 1.426 64.675 63.200 0.081 0.000 1.118 94 S HN 0.325 nan 8.310 nan 0.000 0.461 95 E N 1.600 121.862 120.200 0.104 0.000 2.242 95 E HA 0.400 4.750 4.350 0.000 0.000 0.275 95 E C -2.655 173.966 176.600 0.035 0.000 1.002 95 E CA -2.560 53.878 56.400 0.063 0.000 0.841 95 E CB 0.461 30.181 29.700 0.033 0.000 1.109 95 E HN 0.198 nan 8.360 nan 0.000 0.394 96 P HA 0.043 nan 4.420 nan 0.000 0.256 96 P C -1.113 176.033 177.300 -0.257 0.000 1.173 96 P CA 0.727 63.687 63.100 -0.233 0.000 0.768 96 P CB 0.322 31.908 31.700 -0.189 0.000 0.758 97 A N 2.913 125.490 122.820 -0.404 0.000 2.586 97 A HA 0.463 4.783 4.320 0.000 0.000 0.290 97 A C -0.795 176.773 177.584 -0.026 0.000 1.086 97 A CA -0.651 51.352 52.037 -0.057 0.000 0.665 97 A CB 0.756 19.776 19.000 0.034 0.000 1.279 97 A HN 0.201 nan 8.150 nan 0.000 0.423 98 V N 1.148 121.168 119.914 0.178 0.000 2.694 98 V HA 0.102 4.222 4.120 0.000 0.000 0.306 98 V C 0.167 176.295 176.094 0.057 0.000 1.054 98 V CA 0.630 63.020 62.300 0.150 0.000 1.161 98 V CB 0.128 32.026 31.823 0.125 0.000 0.916 98 V HN 0.567 nan 8.190 nan 0.000 0.490 99 L N 4.417 125.664 121.223 0.040 0.000 2.312 99 L HA 0.448 4.788 4.340 0.000 0.000 0.281 99 L C 1.256 178.127 176.870 0.002 0.000 1.070 99 L CA -0.194 54.656 54.840 0.017 0.000 0.805 99 L CB 1.158 43.230 42.059 0.021 0.000 1.174 99 L HN 0.754 nan 8.230 nan 0.000 0.434 100 A N 1.247 124.067 122.820 0.001 0.000 2.169 100 A HA 0.041 4.361 4.320 0.000 0.000 0.212 100 A C 1.154 178.707 177.584 -0.052 0.000 1.153 100 A CA 0.526 52.551 52.037 -0.019 0.000 0.756 100 A CB -0.606 18.393 19.000 -0.002 0.000 0.813 100 A HN 0.775 nan 8.150 nan 0.000 0.471 101 T N -1.535 112.997 114.554 -0.036 0.000 2.802 101 T HA 0.404 4.754 4.350 0.000 0.000 0.305 101 T C -2.626 171.928 174.700 -0.243 0.000 1.053 101 T CA -1.534 60.520 62.100 -0.077 0.000 1.058 101 T CB -0.027 68.868 68.868 0.046 0.000 0.988 101 T HN 0.027 nan 8.240 nan 0.000 0.539 102 P HA 0.224 nan 4.420 nan 0.000 0.264 102 P C 1.135 177.956 177.300 -0.798 0.000 1.179 102 P CA 1.300 63.959 63.100 -0.734 0.000 0.763 102 P CB -0.112 30.849 31.700 -1.231 0.000 0.806 103 G N 1.964 110.245 108.800 -0.865 0.000 2.168 103 G HA2 -0.135 3.826 3.960 0.000 0.000 0.263 103 G HA3 -0.135 3.826 3.960 0.000 0.000 0.263 103 G C 0.813 175.549 174.900 -0.274 0.000 0.977 103 G CA 0.563 45.203 45.100 -0.767 0.000 0.659 103 G HN 0.979 nan 8.290 nan 0.000 0.533 104 G N -0.531 108.146 108.800 -0.205 0.000 2.578 104 G HA2 0.369 4.329 3.960 0.000 0.000 0.313 104 G HA3 0.369 4.329 3.960 0.000 0.000 0.313 104 G C 1.501 176.392 174.900 -0.014 0.000 1.324 104 G CA 1.710 46.764 45.100 -0.077 0.000 0.955 104 G HN 2.848 nan 8.290 nan 0.000 0.541 105 G N -3.456 105.368 108.800 0.039 0.000 2.406 105 G HA2 0.473 4.434 3.960 0.000 0.000 0.680 105 G HA3 0.473 4.434 3.960 0.000 0.000 0.680 105 G C -0.974 174.013 174.900 0.145 0.000 1.338 105 G CA 0.242 45.396 45.100 0.089 0.000 0.941 105 G HN 2.141 nan 8.290 nan 0.000 0.633 106 Y N 1.183 121.513 120.300 0.049 0.000 2.328 106 Y HA 0.702 5.252 4.550 0.000 0.000 0.337 106 Y C 0.565 176.528 175.900 0.104 0.000 0.966 106 Y CA 0.733 58.872 58.100 0.066 0.000 1.136 106 Y CB 1.388 39.880 38.460 0.053 0.000 1.170 106 Y HN 1.576 nan 8.280 nan 0.000 0.470 107 G N 4.665 113.207 108.800 -0.430 0.000 2.488 107 G HA2 0.450 4.410 3.960 0.000 0.000 0.301 107 G HA3 0.450 4.410 3.960 0.000 0.000 0.301 107 G C -1.975 172.894 174.900 -0.052 0.000 1.339 107 G CA -0.566 44.418 45.100 -0.193 0.000 0.803 107 G HN 0.824 nan 8.290 nan 0.000 0.482 108 F N -1.502 118.366 119.950 -0.137 0.000 2.706 108 F HA 0.940 5.468 4.527 0.000 0.000 0.328 108 F C -0.493 175.321 175.800 0.022 0.000 1.123 108 F CA -1.559 56.407 58.000 -0.057 0.000 0.978 108 F CB 1.674 40.658 39.000 -0.026 0.000 1.404 108 F HN 0.510 nan 8.300 nan 0.000 0.497 109 R N 0.927 121.405 120.500 -0.037 0.000 2.673 109 R HA 0.656 4.996 4.340 0.000 0.000 0.281 109 R C -1.966 174.355 176.300 0.036 0.000 0.991 109 R CA -0.825 55.150 56.100 -0.208 0.000 0.896 109 R CB 2.728 32.893 30.300 -0.224 0.000 1.201 109 R HN 0.811 nan 8.270 nan 0.000 0.457 110 F N -0.485 119.345 119.950 -0.200 0.000 2.654 110 F HA 0.600 5.127 4.527 0.000 0.000 0.308 110 F C -1.600 174.149 175.800 -0.085 0.000 1.108 110 F CA -1.368 56.614 58.000 -0.030 0.000 0.957 110 F CB 0.931 40.044 39.000 0.188 0.000 1.309 110 F HN 0.202 nan 8.300 nan 0.000 0.446 111 F N 1.637 121.726 119.950 0.231 0.000 2.379 111 F HA 0.584 5.111 4.527 0.000 0.000 0.332 111 F C 0.848 176.783 175.800 0.224 0.000 1.096 111 F CA -0.425 57.643 58.000 0.115 0.000 1.105 111 F CB 1.807 40.925 39.000 0.198 0.000 1.189 111 F HN 0.734 nan 8.300 nan 0.000 0.515 112 S N 1.755 117.638 115.700 0.305 0.000 2.632 112 S HA 0.290 4.760 4.470 0.000 0.000 0.267 112 S C -2.075 172.530 174.600 0.009 0.000 1.276 112 S CA -1.153 57.087 58.200 0.067 0.000 0.998 112 S CB 1.180 64.490 63.200 0.183 0.000 0.953 112 S HN 0.388 nan 8.310 nan 0.000 0.547 113 P HA -0.078 nan 4.420 nan 0.000 0.223 113 P C 0.168 177.537 177.300 0.115 0.000 1.140 113 P CA 1.155 64.241 63.100 -0.023 0.000 0.783 113 P CB -0.023 31.582 31.700 -0.159 0.000 0.759 114 D N -2.657 117.747 120.400 0.007 0.000 2.367 114 D HA 0.160 4.801 4.640 0.000 0.000 0.207 114 D C 1.601 177.653 176.300 -0.413 0.000 1.034 114 D CA 0.957 54.927 54.000 -0.051 0.000 0.861 114 D CB -0.051 40.745 40.800 -0.006 0.000 0.943 114 D HN 0.128 nan 8.370 nan 0.000 0.515 115 G N 0.317 108.664 108.800 -0.756 0.000 2.163 115 G HA2 -0.206 3.754 3.960 0.000 0.000 0.213 115 G HA3 -0.206 3.754 3.960 0.000 0.000 0.213 115 G C -0.252 174.352 174.900 -0.494 0.000 0.991 115 G CA -0.453 43.720 45.100 -1.545 0.000 0.653 115 G HN 0.150 nan 8.290 nan 0.000 0.518 116 L N 0.902 122.027 121.223 -0.164 0.000 2.276 116 L HA 0.688 5.028 4.340 0.000 0.000 0.286 116 L C 0.554 177.360 176.870 -0.106 0.000 1.061 116 L CA -0.960 53.806 54.840 -0.123 0.000 0.807 116 L CB 1.327 43.276 42.059 -0.183 0.000 1.177 116 L HN 0.241 nan 8.230 nan 0.000 0.429 117 L N 4.498 125.599 121.223 -0.203 0.000 2.410 117 L HA 0.357 4.697 4.340 0.000 0.000 0.273 117 L C -0.778 175.661 176.870 -0.718 0.000 1.144 117 L CA 0.826 55.350 54.840 -0.525 0.000 0.863 117 L CB -0.130 41.611 42.059 -0.529 0.000 1.140 117 L HN 0.305 nan 8.230 nan 0.000 0.463 118 F N 3.108 122.607 119.950 -0.751 0.000 2.575 118 F HA 0.591 5.119 4.527 0.000 0.000 0.330 118 F C 0.034 175.365 175.800 -0.781 0.000 1.056 118 F CA -0.590 56.950 58.000 -0.768 0.000 0.964 118 F CB 1.698 40.094 39.000 -1.007 0.000 1.258 118 F HN 0.465 nan 8.300 nan 0.000 0.484 119 E N 0.819 120.817 120.200 -0.338 0.000 2.314 119 E HA 0.689 5.039 4.350 0.000 0.000 0.272 119 E C -2.147 174.298 176.600 -0.257 0.000 0.884 119 E CA -0.664 55.522 56.400 -0.357 0.000 0.753 119 E CB 2.439 31.971 29.700 -0.280 0.000 1.213 119 E HN 0.399 nan 8.360 nan 0.000 0.432 120 V N 2.857 122.560 119.914 -0.352 0.000 2.577 120 V HA 0.582 4.702 4.120 0.000 0.000 0.303 120 V C -0.617 175.447 176.094 -0.050 0.000 1.042 120 V CA -0.504 61.704 62.300 -0.152 0.000 0.872 120 V CB 1.426 33.194 31.823 -0.092 0.000 0.998 120 V HN 0.772 nan 8.190 nan 0.000 0.423 121 S N 2.658 118.374 115.700 0.028 0.000 2.596 121 S HA 0.911 5.381 4.470 0.000 0.000 0.270 121 S C -0.569 174.093 174.600 0.104 0.000 1.155 121 S CA -0.238 58.007 58.200 0.074 0.000 0.827 121 S CB 2.215 65.444 63.200 0.048 0.000 1.130 121 S HN 1.219 nan 8.310 nan 0.000 0.467 122 S N -0.583 115.207 115.700 0.149 0.000 2.745 122 S HA 0.670 5.140 4.470 0.000 0.000 0.306 122 S C -1.086 173.589 174.600 0.125 0.000 1.137 122 S CA -0.567 57.712 58.200 0.132 0.000 0.900 122 S CB 0.610 63.902 63.200 0.154 0.000 1.176 122 S HN 0.842 nan 8.310 nan 0.000 0.520 123 D N 0.001 120.455 120.400 0.090 0.000 2.720 123 D HA -0.111 4.529 4.640 0.000 0.000 0.229 123 D C -0.569 175.776 176.300 0.074 0.000 1.198 123 D CA 0.561 54.605 54.000 0.073 0.000 0.639 123 D CB -1.591 39.250 40.800 0.067 0.000 1.003 123 D HN 0.390 nan 8.370 nan 0.000 0.411 124 V N 0.316 120.274 119.914 0.073 0.000 2.546 124 V HA 0.441 4.561 4.120 0.000 0.000 0.284 124 V C 1.240 177.379 176.094 0.076 0.000 1.050 124 V CA -0.513 61.826 62.300 0.066 0.000 0.981 124 V CB 1.603 33.473 31.823 0.078 0.000 0.990 124 V HN 0.478 nan 8.190 nan 0.000 0.474 125 A N 5.753 128.614 122.820 0.068 0.000 2.583 125 A HA 0.148 4.468 4.320 0.000 0.000 0.231 125 A C 0.382 178.071 177.584 0.175 0.000 1.065 125 A CA 0.446 52.552 52.037 0.115 0.000 0.760 125 A CB -0.003 19.078 19.000 0.135 0.000 1.001 125 A HN 0.840 nan 8.150 nan 0.000 0.509 126 K N 0.201 120.676 120.400 0.126 0.000 2.123 126 K HA 0.575 4.896 4.320 0.000 0.000 0.248 126 K C 0.499 177.139 176.600 0.066 0.000 0.969 126 K CA 0.063 56.409 56.287 0.098 0.000 0.882 126 K CB 1.842 34.377 32.500 0.058 0.000 1.080 126 K HN 0.847 nan 8.250 nan 0.000 0.441 127 G N -0.138 108.675 108.800 0.021 0.000 2.932 127 G HA2 0.615 4.575 3.960 0.000 0.000 0.283 127 G HA3 0.615 4.575 3.960 0.000 0.000 0.283 127 G C -1.035 173.856 174.900 -0.016 0.000 1.336 127 G CA -0.812 44.261 45.100 -0.046 0.000 1.056 127 G HN 0.655 nan 8.290 nan 0.000 0.522 128 A N -0.528 122.277 122.820 -0.025 0.000 2.386 128 A HA 0.629 4.949 4.320 0.000 0.000 0.246 128 A C 0.294 177.880 177.584 0.003 0.000 1.089 128 A CA 0.495 52.527 52.037 -0.008 0.000 0.790 128 A CB 0.132 19.125 19.000 -0.011 0.000 1.042 128 A HN 1.215 nan 8.150 nan 0.000 0.497 129 K N 0.072 120.476 120.400 0.006 0.000 2.579 129 K HA 0.478 4.799 4.320 0.000 0.000 0.257 129 K C -0.994 175.609 176.600 0.005 0.000 0.950 129 K CA -0.778 55.515 56.287 0.010 0.000 0.862 129 K CB 1.189 33.698 32.500 0.015 0.000 1.317 129 K HN 0.967 nan 8.250 nan 0.000 0.436 130 R N 1.233 121.735 120.500 0.003 0.000 2.892 130 R HA 0.464 4.804 4.340 0.000 0.000 0.265 130 R C -1.389 174.908 176.300 -0.005 0.000 1.025 130 R CA -0.917 55.182 56.100 -0.002 0.000 0.982 130 R CB 1.120 31.418 30.300 -0.004 0.000 1.185 130 R HN 0.455 nan 8.270 nan 0.000 0.484 131 D N 1.928 122.323 120.400 -0.008 0.000 2.339 131 D HA 0.244 4.884 4.640 0.000 0.000 0.241 131 D C -0.009 176.279 176.300 -0.019 0.000 1.183 131 D CA -0.204 53.789 54.000 -0.013 0.000 0.859 131 D CB 0.818 41.611 40.800 -0.011 0.000 1.067 131 D HN 0.304 nan 8.370 nan 0.000 0.484 132 L N 1.630 122.836 121.223 -0.028 0.000 2.461 132 L HA 0.303 4.643 4.340 0.000 0.000 0.272 132 L C 0.969 177.815 176.870 -0.041 0.000 1.197 132 L CA -0.397 54.419 54.840 -0.039 0.000 0.836 132 L CB 0.468 42.492 42.059 -0.059 0.000 1.105 132 L HN 0.327 nan 8.230 nan 0.000 0.477 133 A N 3.818 126.619 122.820 -0.031 0.000 2.279 133 A HA 0.431 4.752 4.320 0.000 0.000 0.303 133 A C 0.067 177.625 177.584 -0.044 0.000 1.108 133 A CA -0.571 51.455 52.037 -0.018 0.000 0.830 133 A CB 0.614 19.622 19.000 0.013 0.000 1.106 133 A HN 0.823 nan 8.150 nan 0.000 0.493 134 R N -0.134 120.334 120.500 -0.053 0.000 2.643 134 R HA 0.177 4.517 4.340 0.000 0.000 0.270 134 R C -0.624 175.635 176.300 -0.068 0.000 1.061 134 R CA 0.735 56.719 56.100 -0.193 0.000 1.107 134 R CB 0.001 30.147 30.300 -0.257 0.000 0.999 134 R HN 0.859 nan 8.270 nan 0.000 0.460 135 W N 0.005 121.256 121.300 -0.082 0.000 1.619 135 W HA -0.251 4.409 4.660 0.000 0.000 0.250 135 W C 0.838 177.293 176.519 -0.107 0.000 1.014 135 W CA 0.844 58.133 57.345 -0.093 0.000 0.427 135 W CB -1.185 28.227 29.460 -0.079 0.000 2.027 135 W HN 0.755 nan 8.180 nan 0.000 1.216 136 E N 0.121 120.320 120.200 -0.001 0.000 2.152 136 E HA 0.082 4.432 4.350 0.000 0.000 0.192 136 E C 2.088 178.622 176.600 -0.110 0.000 0.983 136 E CA 0.992 57.367 56.400 -0.040 0.000 0.818 136 E CB -0.635 29.024 29.700 -0.068 0.000 0.758 136 E HN 0.354 nan 8.360 nan 0.000 0.467 137 G N 1.308 109.994 108.800 -0.190 0.000 2.221 137 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 137 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 137 G C 0.197 174.828 174.900 -0.449 0.000 1.041 137 G CA 0.514 45.425 45.100 -0.314 0.000 0.807 137 G HN 0.264 nan 8.290 nan 0.000 0.502 138 V N -3.886 115.808 119.914 -0.367 0.000 2.960 138 V HA 0.888 5.008 4.120 0.000 0.000 0.315 138 V C -2.190 173.715 176.094 -0.314 0.000 1.087 138 V CA -3.181 58.898 62.300 -0.368 0.000 0.982 138 V CB 1.964 33.659 31.823 -0.215 0.000 1.039 138 V HN 0.015 nan 8.190 nan 0.000 0.437 139 P HA 0.214 nan 4.420 nan 0.000 0.264 139 P C 0.616 177.917 177.300 0.002 0.000 1.193 139 P CA 0.121 63.182 63.100 -0.064 0.000 0.763 139 P CB 1.080 32.819 31.700 0.065 0.000 0.810 140 V N 3.279 123.207 119.914 0.024 0.000 2.500 140 V HA -0.002 4.118 4.120 0.000 0.000 0.243 140 V C 1.003 177.140 176.094 0.072 0.000 1.039 140 V CA 1.588 63.902 62.300 0.022 0.000 1.053 140 V CB -0.717 31.103 31.823 -0.005 0.000 0.695 140 V HN 0.719 nan 8.190 nan 0.000 0.463 141 K N -1.340 119.130 120.400 0.116 0.000 2.670 141 K HA 0.372 4.693 4.320 0.000 0.000 0.289 141 K C -1.391 175.285 176.600 0.127 0.000 1.045 141 K CA -0.894 55.466 56.287 0.122 0.000 0.834 141 K CB 1.103 33.643 32.500 0.066 0.000 1.531 141 K HN -0.032 nan 8.250 nan 0.000 0.376 142 I N 1.603 122.195 120.570 0.037 0.000 2.428 142 I HA 0.039 4.209 4.170 0.000 0.000 0.289 142 I C 1.070 177.143 176.117 -0.073 0.000 1.019 142 I CA -0.092 61.125 61.300 -0.138 0.000 1.351 142 I CB 1.738 39.639 38.000 -0.165 0.000 1.412 142 I HN 0.875 nan 8.210 nan 0.000 0.513 143 S N 5.027 120.662 115.700 -0.108 0.000 2.452 143 S HA 0.094 4.565 4.470 0.000 0.000 0.225 143 S C 0.181 174.827 174.600 0.076 0.000 1.057 143 S CA 0.322 58.529 58.200 0.012 0.000 0.949 143 S CB 0.172 63.431 63.200 0.098 0.000 0.836 143 S HN 0.810 nan 8.310 nan 0.000 0.518 144 H N -1.538 117.497 119.070 -0.058 0.000 2.950 144 H HA 0.503 5.059 4.556 0.000 0.000 0.307 144 H C -1.672 173.633 175.328 -0.038 0.000 1.403 144 H CA -0.949 55.075 56.048 -0.039 0.000 1.145 144 H CB 0.235 29.973 29.762 -0.041 0.000 1.844 144 H HN 0.242 nan 8.280 nan 0.000 0.515 145 I N 1.334 121.938 120.570 0.057 0.000 2.647 145 I HA 0.407 4.577 4.170 0.000 0.000 0.295 145 I C -0.622 175.421 176.117 -0.125 0.000 1.078 145 I CA -1.177 60.072 61.300 -0.086 0.000 1.048 145 I CB 2.511 40.467 38.000 -0.073 0.000 1.239 145 I HN 0.256 nan 8.210 nan 0.000 0.421 146 V N 6.558 126.289 119.914 -0.306 0.000 2.604 146 V HA 0.565 4.685 4.120 0.000 0.000 0.305 146 V C -0.334 175.570 176.094 -0.316 0.000 1.043 146 V CA -0.507 61.580 62.300 -0.354 0.000 0.888 146 V CB 2.099 33.623 31.823 -0.498 0.000 0.995 146 V HN 0.451 nan 8.190 nan 0.000 0.429 147 L N 3.833 124.868 121.223 -0.313 0.000 2.370 147 L HA 0.652 4.992 4.340 0.000 0.000 0.266 147 L C -0.653 176.050 176.870 -0.279 0.000 1.002 147 L CA -0.818 53.889 54.840 -0.223 0.000 0.818 147 L CB 2.258 44.264 42.059 -0.088 0.000 1.325 147 L HN 0.559 nan 8.230 nan 0.000 0.418 148 H N 0.662 119.699 119.070 -0.055 0.000 2.479 148 H HA 0.559 5.115 4.556 0.000 0.000 0.335 148 H C -0.823 174.503 175.328 -0.004 0.000 1.142 148 H CA -0.278 55.742 56.048 -0.046 0.000 1.234 148 H CB 2.311 32.039 29.762 -0.058 0.000 1.503 148 H HN 0.482 nan 8.280 nan 0.000 0.510 149 S N 1.927 117.721 115.700 0.156 0.000 2.540 149 S HA 0.274 4.745 4.470 0.000 0.000 0.275 149 S C -2.151 172.536 174.600 0.145 0.000 1.123 149 S CA -1.417 56.867 58.200 0.139 0.000 0.907 149 S CB 1.668 64.960 63.200 0.154 0.000 1.081 149 S HN 0.259 nan 8.310 nan 0.000 0.476 150 P HA 0.087 nan 4.420 nan 0.000 0.220 150 P C -0.718 176.668 177.300 0.142 0.000 1.148 150 P CA 0.934 64.097 63.100 0.106 0.000 0.803 150 P CB 0.011 31.759 31.700 0.080 0.000 0.782 151 N N -1.412 117.381 118.700 0.155 0.000 2.707 151 N HA 0.040 4.780 4.740 0.000 0.000 0.249 151 N C 0.766 176.367 175.510 0.151 0.000 1.299 151 N CA -0.377 52.759 53.050 0.144 0.000 0.769 151 N CB -0.040 38.495 38.487 0.080 0.000 1.236 151 N HN 0.159 nan 8.380 nan 0.000 0.524 152 H N 0.454 119.584 119.070 0.100 0.000 2.387 152 H HA -0.070 4.486 4.556 0.000 0.000 0.299 152 H C 0.799 176.211 175.328 0.141 0.000 1.090 152 H CA 1.212 57.324 56.048 0.106 0.000 1.332 152 H CB 0.193 30.018 29.762 0.105 0.000 1.386 152 H HN 0.344 nan 8.280 nan 0.000 0.516 153 Q N 1.285 120.865 119.800 -0.365 0.000 2.061 153 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 153 Q C 0.555 176.569 176.000 0.023 0.000 0.984 153 Q CA 0.882 56.606 55.803 -0.132 0.000 0.846 153 Q CB -0.292 28.330 28.738 -0.194 0.000 0.902 153 Q HN 0.613 nan 8.270 nan 0.000 0.421 157 K N 0.159 120.670 120.400 0.184 0.000 2.155 157 K HA -0.032 4.288 4.320 0.000 0.000 0.203 157 K C 1.879 178.587 176.600 0.181 0.000 1.052 157 K CA 1.933 58.314 56.287 0.157 0.000 0.948 157 K CB -0.121 32.454 32.500 0.126 0.000 0.728 157 K HN 0.442 nan 8.250 nan 0.000 0.448 158 F N 0.933 120.929 119.950 0.077 0.000 2.075 158 F HA -0.165 4.362 4.527 0.000 0.000 0.297 158 F C 1.695 177.479 175.800 -0.028 0.000 1.113 158 F CA 1.356 59.355 58.000 -0.002 0.000 1.218 158 F CB -0.368 38.605 39.000 -0.045 0.000 0.984 158 F HN -0.129 nan 8.300 nan 0.000 0.472 159 F N 0.721 120.662 119.950 -0.014 0.000 2.161 159 F HA -0.218 4.309 4.527 0.000 0.000 0.300 159 F C 2.768 178.601 175.800 0.056 0.000 1.089 159 F CA 2.102 60.050 58.000 -0.086 0.000 1.282 159 F CB -1.029 37.846 39.000 -0.210 0.000 1.010 159 F HN 0.155 nan 8.300 nan 0.000 0.485 160 T N -3.370 111.306 114.554 0.204 0.000 2.814 160 T HA -0.088 4.262 4.350 0.000 0.000 0.254 160 T C 1.528 176.264 174.700 0.059 0.000 1.037 160 T CA 1.288 63.482 62.100 0.157 0.000 1.143 160 T CB -0.453 68.483 68.868 0.113 0.000 0.866 160 T HN 0.050 nan 8.240 nan 0.000 0.431 161 D N 0.796 121.202 120.400 0.010 0.000 2.249 161 D HA 0.111 4.751 4.640 0.000 0.000 0.205 161 D C 2.161 178.394 176.300 -0.111 0.000 0.962 161 D CA 0.465 54.448 54.000 -0.027 0.000 0.860 161 D CB 0.087 40.889 40.800 0.003 0.000 0.955 161 D HN 0.371 nan 8.370 nan 0.000 0.505 162 V N 0.347 120.103 119.914 -0.264 0.000 2.627 162 V HA 0.041 4.161 4.120 0.000 0.000 0.239 162 V C 2.285 178.154 176.094 -0.375 0.000 1.077 162 V CA 0.428 62.481 62.300 -0.411 0.000 1.103 162 V CB 0.031 31.343 31.823 -0.851 0.000 0.802 162 V HN 0.082 nan 8.190 nan 0.000 0.482 163 L N 0.552 121.535 121.223 -0.400 0.000 2.418 163 L HA 0.318 4.659 4.340 0.000 0.000 0.218 163 L C 1.742 178.585 176.870 -0.045 0.000 1.125 163 L CA 1.068 55.801 54.840 -0.179 0.000 0.835 163 L CB -0.378 41.637 42.059 -0.074 0.000 0.953 163 L HN 0.613 nan 8.230 nan 0.000 0.454 164 G N -0.236 108.573 108.800 0.015 0.000 2.141 164 G HA2 -0.271 3.689 3.960 0.000 0.000 0.231 164 G HA3 -0.271 3.689 3.960 0.000 0.000 0.231 164 G C 0.132 175.088 174.900 0.093 0.000 0.984 164 G CA -0.461 44.656 45.100 0.028 0.000 0.660 164 G HN 0.143 nan 8.290 nan 0.000 0.525 165 F N 1.017 121.041 119.950 0.124 0.000 2.440 165 F HA 0.561 5.088 4.527 0.000 0.000 0.323 165 F C 1.285 177.151 175.800 0.110 0.000 1.192 165 F CA 0.311 58.416 58.000 0.175 0.000 1.252 165 F CB 0.719 39.825 39.000 0.177 0.000 1.214 165 F HN -0.066 nan 8.300 nan 0.000 0.578 166 K N 0.563 121.123 120.400 0.266 0.000 2.385 166 K HA 0.567 4.887 4.320 0.000 0.000 0.248 166 K C -1.522 175.113 176.600 0.058 0.000 0.955 166 K CA -1.088 55.239 56.287 0.065 0.000 0.816 166 K CB 2.371 34.773 32.500 -0.164 0.000 1.250 166 K HN 0.194 nan 8.250 nan 0.000 0.434 167 V N 2.161 122.072 119.914 -0.004 0.000 2.488 167 V HA 0.008 4.128 4.120 0.000 0.000 0.277 167 V C 0.652 176.765 176.094 0.032 0.000 1.046 167 V CA 0.322 62.571 62.300 -0.084 0.000 0.986 167 V CB 1.111 32.788 31.823 -0.244 0.000 0.989 167 V HN 0.877 nan 8.190 nan 0.000 0.475 168 S N 2.336 118.048 115.700 0.021 0.000 2.499 168 S HA 0.211 4.682 4.470 0.000 0.000 0.225 168 S C 0.174 174.922 174.600 0.245 0.000 1.050 168 S CA 0.040 58.311 58.200 0.118 0.000 0.928 168 S CB 0.230 63.220 63.200 -0.350 0.000 0.803 168 S HN 0.873 nan 8.310 nan 0.000 0.506 169 D N -2.036 118.483 120.400 0.198 0.000 2.653 169 D HA 0.402 5.042 4.640 0.000 0.000 0.258 169 D C -1.942 174.544 176.300 0.310 0.000 1.252 169 D CA -0.392 53.847 54.000 0.398 0.000 0.777 169 D CB 1.181 42.215 40.800 0.390 0.000 1.339 169 D HN 0.092 nan 8.370 nan 0.000 0.422 170 W N 0.768 122.289 121.300 0.368 0.000 3.022 170 W HA 0.499 5.159 4.660 0.000 0.000 0.335 170 W C -0.794 175.844 176.519 0.198 0.000 1.133 170 W CA -0.650 56.806 57.345 0.185 0.000 1.219 170 W CB 1.534 31.044 29.460 0.083 0.000 1.409 170 W HN 0.032 nan 8.180 nan 0.000 0.507 171 L N 4.801 126.200 121.223 0.293 0.000 2.297 171 L HA 0.398 4.738 4.340 0.000 0.000 0.277 171 L C 0.940 177.764 176.870 -0.076 0.000 1.040 171 L CA 0.929 55.789 54.840 0.032 0.000 0.867 171 L CB -0.099 41.772 42.059 -0.313 0.000 1.244 171 L HN 0.847 nan 8.230 nan 0.000 0.433 172 G N 4.794 113.687 108.800 0.154 0.000 2.622 172 G HA2 -0.358 3.602 3.960 0.000 0.000 0.307 172 G HA3 -0.358 3.602 3.960 0.000 0.000 0.307 172 G C 0.342 175.306 174.900 0.106 0.000 1.226 172 G CA 0.608 45.808 45.100 0.167 0.000 0.997 172 G HN 0.749 nan 8.290 nan 0.000 0.551 173 D N -0.012 120.481 120.400 0.154 0.000 2.563 173 D HA 0.397 5.038 4.640 0.000 0.000 0.237 173 D C 0.454 176.985 176.300 0.385 0.000 1.282 173 D CA 0.339 54.331 54.000 -0.013 0.000 0.816 173 D CB -0.398 40.346 40.800 -0.094 0.000 1.066 173 D HN 0.708 nan 8.370 nan 0.000 0.501 177 F N 5.222 124.759 119.950 -0.688 0.000 2.426 177 F HA 0.711 5.238 4.527 0.000 0.000 0.348 177 F C 0.203 175.795 175.800 -0.347 0.000 1.124 177 F CA -0.563 57.130 58.000 -0.511 0.000 1.008 177 F CB 1.235 39.928 39.000 -0.512 0.000 1.139 177 F HN 0.328 nan 8.300 nan 0.000 0.452 178 L N 4.758 125.913 121.223 -0.113 0.000 2.322 178 L HA 0.656 4.997 4.340 0.000 0.000 0.281 178 L C -0.191 176.841 176.870 0.269 0.000 1.014 178 L CA -0.961 53.880 54.840 0.002 0.000 0.815 178 L CB 2.002 43.935 42.059 -0.210 0.000 1.247 178 L HN 0.642 nan 8.230 nan 0.000 0.421 179 R N 1.585 122.285 120.500 0.334 0.000 2.787 179 R HA 0.672 5.012 4.340 0.000 0.000 0.271 179 R C -0.003 176.570 176.300 0.455 0.000 0.993 179 R CA -0.805 55.519 56.100 0.372 0.000 0.993 179 R CB 1.438 31.888 30.300 0.250 0.000 1.155 179 R HN 0.764 nan 8.270 nan 0.000 0.486 180 C N -0.099 119.328 119.300 0.212 0.000 3.359 180 C HA 0.498 4.958 4.460 0.000 0.000 0.258 180 C C -0.820 173.916 174.990 -0.424 0.000 1.840 180 C CA -0.376 58.523 59.018 -0.199 0.000 1.746 180 C CB -1.662 25.674 27.740 -0.673 0.000 3.306 180 C HN 1.064 nan 8.230 nan 0.000 0.485 181 N N -0.448 118.125 118.700 -0.211 0.000 3.352 181 N HA 0.120 4.860 4.740 0.000 0.000 0.325 181 N C 0.361 175.920 175.510 0.082 0.000 1.375 181 N CA 0.275 53.153 53.050 -0.286 0.000 0.842 181 N CB -0.136 38.234 38.487 -0.196 0.000 1.810 181 N HN 0.182 nan 8.380 nan 0.000 0.418 182 S N -1.592 114.136 115.700 0.047 0.000 2.555 182 S HA 0.339 4.809 4.470 0.000 0.000 0.230 182 S C 0.818 175.455 174.600 0.062 0.000 0.978 182 S CA 0.101 58.355 58.200 0.091 0.000 0.934 182 S CB -0.851 62.384 63.200 0.058 0.000 0.766 182 S HN 0.883 nan 8.310 nan 0.000 0.533 183 A N 2.015 124.868 122.820 0.054 0.000 2.401 183 A HA 0.294 4.614 4.320 0.000 0.000 0.259 183 A C 1.227 178.856 177.584 0.075 0.000 1.103 183 A CA -0.236 51.829 52.037 0.047 0.000 0.789 183 A CB -0.228 18.788 19.000 0.026 0.000 1.035 183 A HN 0.536 nan 8.150 nan 0.000 0.491 184 H N 1.844 120.899 119.070 -0.025 0.000 2.297 184 H HA -0.199 4.357 4.556 0.000 0.000 0.289 184 H C 0.297 175.720 175.328 0.160 0.000 1.105 184 H CA 2.562 58.613 56.048 0.005 0.000 1.219 184 H CB 0.058 29.841 29.762 0.035 0.000 1.351 184 H HN 0.890 nan 8.280 nan 0.000 0.481 185 H N -3.383 115.771 119.070 0.140 0.000 3.064 185 H HA 0.361 4.917 4.556 0.000 0.000 0.352 185 H C -0.025 175.399 175.328 0.160 0.000 1.260 185 H CA -0.911 55.216 56.048 0.131 0.000 1.160 185 H CB 1.139 31.009 29.762 0.180 0.000 1.879 185 H HN 0.015 nan 8.280 nan 0.000 0.544 186 R N 0.794 121.418 120.500 0.206 0.000 2.394 186 R HA 0.337 4.677 4.340 0.000 0.000 0.220 186 R C -0.085 176.319 176.300 0.173 0.000 0.887 186 R CA 0.036 56.244 56.100 0.179 0.000 1.034 186 R CB 0.990 31.438 30.300 0.246 0.000 1.179 186 R HN 0.512 nan 8.270 nan 0.000 0.561 187 I N 0.305 120.935 120.570 0.101 0.000 2.686 187 I HA 0.469 4.640 4.170 0.000 0.000 0.295 187 I C -0.899 175.087 176.117 -0.218 0.000 1.114 187 I CA -1.143 60.051 61.300 -0.176 0.000 1.038 187 I CB 2.044 39.636 38.000 -0.681 0.000 1.238 187 I HN -0.147 nan 8.210 nan 0.000 0.420 188 A N 6.914 129.550 122.820 -0.306 0.000 2.359 188 A HA 0.806 5.127 4.320 0.000 0.000 0.303 188 A C -1.084 176.166 177.584 -0.557 0.000 1.066 188 A CA -0.461 51.272 52.037 -0.507 0.000 0.730 188 A CB 1.352 20.079 19.000 -0.455 0.000 1.211 188 A HN 0.429 nan 8.150 nan 0.000 0.439 189 I N 2.592 122.782 120.570 -0.634 0.000 2.412 189 I HA 0.581 4.751 4.170 0.000 0.000 0.296 189 I C -0.553 175.320 176.117 -0.407 0.000 0.987 189 I CA -0.662 60.361 61.300 -0.462 0.000 1.180 189 I CB 1.282 39.056 38.000 -0.376 0.000 1.340 189 I HN 0.593 nan 8.210 nan 0.000 0.455 190 L N 8.626 129.674 121.223 -0.291 0.000 2.376 190 L HA 0.741 5.081 4.340 0.000 0.000 0.258 190 L C -2.575 174.251 176.870 -0.073 0.000 1.013 190 L CA -1.919 52.791 54.840 -0.216 0.000 0.822 190 L CB 2.718 44.585 42.059 -0.320 0.000 1.388 190 L HN 0.270 nan 8.230 nan 0.000 0.413 191 P HA 0.560 nan 4.420 nan 0.000 0.276 191 P C -0.589 176.787 177.300 0.126 0.000 1.252 191 P CA 0.059 63.119 63.100 -0.067 0.000 0.802 191 P CB 1.484 32.996 31.700 -0.314 0.000 1.035 192 G N 0.337 109.172 108.800 0.060 0.000 2.347 192 G HA2 0.068 4.029 3.960 0.000 0.000 0.341 192 G HA3 0.068 4.029 3.960 0.000 0.000 0.341 192 G C -3.325 171.556 174.900 -0.031 0.000 1.287 192 G CA -0.887 44.175 45.100 -0.063 0.000 0.984 192 G HN 0.478 nan 8.290 nan 0.000 0.526 193 P HA 0.256 nan 4.420 nan 0.000 0.269 193 P C -2.538 174.770 177.300 0.014 0.000 1.209 193 P CA -0.895 62.187 63.100 -0.030 0.000 0.776 193 P CB 0.345 32.023 31.700 -0.038 0.000 0.876 194 P HA -0.025 nan 4.420 nan 0.000 0.257 194 P C -0.026 177.287 177.300 0.022 0.000 1.227 194 P CA 0.455 63.572 63.100 0.028 0.000 0.981 194 P CB -0.561 31.130 31.700 -0.015 0.000 1.044 195 C N 2.868 122.204 119.300 0.061 0.000 3.253 195 C HA 0.649 5.109 4.460 0.000 0.000 0.362 195 C C -1.347 173.687 174.990 0.073 0.000 1.487 195 C CA -1.194 57.857 59.018 0.055 0.000 1.179 195 C CB 0.645 28.429 27.740 0.072 0.000 1.660 195 C HN 0.463 nan 8.230 nan 0.000 0.438 196 L N 1.935 123.193 121.223 0.058 0.000 2.307 196 L HA 0.490 4.830 4.340 0.000 0.000 0.284 196 L C 0.813 177.756 176.870 0.122 0.000 1.023 196 L CA -0.322 54.533 54.840 0.025 0.000 0.810 196 L CB 1.143 43.167 42.059 -0.058 0.000 1.231 196 L HN 0.889 nan 8.230 nan 0.000 0.423 197 N N 2.488 121.228 118.700 0.066 0.000 2.176 197 N HA -0.006 4.735 4.740 0.000 0.000 0.187 197 N C -0.337 175.328 175.510 0.258 0.000 1.043 197 N CA 0.874 54.020 53.050 0.161 0.000 0.851 197 N CB 0.284 38.782 38.487 0.019 0.000 1.018 197 N HN 0.843 nan 8.380 nan 0.000 0.436 198 H N -2.291 116.867 119.070 0.146 0.000 2.990 198 H HA 0.467 5.023 4.556 0.000 0.000 0.336 198 H C -1.611 173.810 175.328 0.154 0.000 1.306 198 H CA -0.702 55.472 56.048 0.210 0.000 1.118 198 H CB 1.131 31.085 29.762 0.320 0.000 1.856 198 H HN -0.195 nan 8.280 nan 0.000 0.538 199 V N 0.819 120.914 119.914 0.302 0.000 2.483 199 V HA 0.610 4.731 4.120 0.000 0.000 0.297 199 V C 0.190 176.387 176.094 0.172 0.000 1.027 199 V CA -0.402 61.968 62.300 0.117 0.000 0.855 199 V CB 0.972 32.886 31.823 0.152 0.000 0.995 199 V HN 1.055 nan 8.190 nan 0.000 0.424 200 A N 4.492 127.237 122.820 -0.125 0.000 2.295 200 A HA 0.896 5.217 4.320 0.000 0.000 0.318 200 A C -1.406 176.040 177.584 -0.229 0.000 1.134 200 A CA -0.368 51.597 52.037 -0.119 0.000 0.827 200 A CB 0.787 19.367 19.000 -0.701 0.000 1.136 200 A HN 0.750 nan 8.150 nan 0.000 0.493 201 Y N 0.131 120.557 120.300 0.209 0.000 2.425 201 Y HA 0.391 4.941 4.550 0.000 0.000 0.344 201 Y C 0.217 176.208 175.900 0.152 0.000 0.969 201 Y CA -0.497 57.744 58.100 0.234 0.000 1.052 201 Y CB 1.925 40.623 38.460 0.398 0.000 1.215 201 Y HN 0.905 nan 8.280 nan 0.000 0.451 205 S N -2.420 113.159 115.700 -0.202 0.000 2.656 205 S HA 0.509 4.979 4.470 0.000 0.000 0.273 205 S C 0.575 175.055 174.600 -0.201 0.000 1.168 205 S CA -0.006 58.074 58.200 -0.200 0.000 0.817 205 S CB 1.138 64.177 63.200 -0.269 0.000 1.146 205 S HN -0.107 nan 8.310 nan 0.000 0.475 206 V N 1.526 121.351 119.914 -0.148 0.000 2.407 206 V HA -0.140 3.980 4.120 0.000 0.000 0.248 206 V C 1.998 178.000 176.094 -0.153 0.000 1.055 206 V CA 2.358 64.605 62.300 -0.090 0.000 1.049 206 V CB -0.913 30.920 31.823 0.017 0.000 0.662 206 V HN 0.880 nan 8.190 nan 0.000 0.455 207 D N -0.301 119.918 120.400 -0.302 0.000 2.178 207 D HA -0.085 4.556 4.640 0.000 0.000 0.201 207 D C 1.000 176.987 176.300 -0.523 0.000 0.980 207 D CA 0.811 54.502 54.000 -0.514 0.000 0.842 207 D CB -0.174 39.892 40.800 -1.224 0.000 0.948 207 D HN 0.511 nan 8.370 nan 0.000 0.472 212 G N 0.530 109.248 108.800 -0.136 0.000 2.394 212 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 212 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 212 G C 1.435 176.379 174.900 0.072 0.000 1.165 212 G CA 0.882 45.838 45.100 -0.240 0.000 0.784 212 G HN 0.441 nan 8.290 nan 0.000 0.535 213 A N 0.033 122.992 122.820 0.232 0.000 2.019 213 A HA -0.121 4.199 4.320 0.000 0.000 0.219 213 A C 2.108 179.863 177.584 0.285 0.000 1.164 213 A CA 1.866 54.161 52.037 0.430 0.000 0.644 213 A CB -0.729 18.575 19.000 0.506 0.000 0.805 213 A HN 0.536 nan 8.150 nan 0.000 0.449 214 H N -0.045 119.105 119.070 0.134 0.000 2.326 214 H HA -0.074 4.483 4.556 0.000 0.000 0.301 214 H C 2.266 177.634 175.328 0.065 0.000 1.081 214 H CA 1.759 57.867 56.048 0.100 0.000 1.334 214 H CB -0.193 29.616 29.762 0.078 0.000 1.385 214 H HN 0.544 nan 8.280 nan 0.000 0.504 215 R N 0.084 120.685 120.500 0.168 0.000 2.081 215 R HA -0.119 4.221 4.340 0.000 0.000 0.235 215 R C 2.477 178.768 176.300 -0.014 0.000 1.131 215 R CA 1.319 57.462 56.100 0.072 0.000 0.960 215 R CB -0.183 30.137 30.300 0.034 0.000 0.856 215 R HN 0.216 nan 8.270 nan 0.000 0.436 216 L N 1.396 122.607 121.223 -0.020 0.000 2.079 216 L HA -0.182 4.158 4.340 0.000 0.000 0.210 216 L C 2.434 179.320 176.870 0.028 0.000 1.081 216 L CA 1.839 56.651 54.840 -0.047 0.000 0.752 216 L CB -0.548 41.353 42.059 -0.263 0.000 0.896 216 L HN 0.180 nan 8.230 nan 0.000 0.433 217 K N 0.026 120.446 120.400 0.033 0.000 1.985 217 K HA -0.143 4.177 4.320 0.000 0.000 0.210 217 K C 1.973 178.547 176.600 -0.042 0.000 1.047 217 K CA 2.215 58.512 56.287 0.016 0.000 0.932 217 K CB -0.804 31.676 32.500 -0.034 0.000 0.716 217 K HN 0.203 nan 8.250 nan 0.000 0.439 218 V N -1.000 118.841 119.914 -0.122 0.000 2.594 218 V HA -0.043 4.077 4.120 0.000 0.000 0.253 218 V C 1.418 177.495 176.094 -0.029 0.000 1.069 218 V CA 1.466 63.716 62.300 -0.084 0.000 1.082 218 V CB -0.600 31.166 31.823 -0.095 0.000 0.680 218 V HN 0.164 nan 8.190 nan 0.000 0.469 219 K N 1.176 121.565 120.400 -0.018 0.000 2.569 219 K HA 0.251 4.571 4.320 0.000 0.000 0.193 219 K C 1.529 178.142 176.600 0.021 0.000 1.026 219 K CA 0.723 57.010 56.287 0.001 0.000 1.093 219 K CB -0.242 32.255 32.500 -0.006 0.000 0.849 219 K HN 0.950 nan 8.250 nan 0.000 0.509 220 G N 1.413 110.226 108.800 0.022 0.000 2.141 220 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 220 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 220 G C 0.086 175.021 174.900 0.058 0.000 0.982 220 G CA -0.138 44.982 45.100 0.033 0.000 0.662 220 G HN 0.320 nan 8.290 nan 0.000 0.527 221 I N 1.562 122.185 120.570 0.088 0.000 2.410 221 I HA 0.327 4.497 4.170 0.000 0.000 0.286 221 I C -0.457 175.796 176.117 0.227 0.000 1.009 221 I CA -0.931 60.458 61.300 0.147 0.000 1.111 221 I CB 1.330 39.435 38.000 0.175 0.000 1.262 221 I HN -0.049 nan 8.210 nan 0.000 0.443 222 D N 6.152 126.677 120.400 0.208 0.000 2.354 222 D HA 0.383 5.023 4.640 0.000 0.000 0.247 222 D C 0.194 176.664 176.300 0.284 0.000 1.138 222 D CA -0.244 53.886 54.000 0.217 0.000 0.958 222 D CB 2.047 42.924 40.800 0.128 0.000 1.144 222 D HN 0.315 nan 8.370 nan 0.000 0.458 223 I N 1.557 122.245 120.570 0.198 0.000 2.517 223 I HA 0.011 4.181 4.170 0.000 0.000 0.285 223 I C 1.750 177.863 176.117 -0.007 0.000 1.106 223 I CA 0.005 61.272 61.300 -0.055 0.000 1.402 223 I CB 1.081 39.059 38.000 -0.038 0.000 1.399 223 I HN 0.485 nan 8.210 nan 0.000 0.535 224 G N 6.535 115.305 108.800 -0.050 0.000 2.402 224 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 224 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 224 G C -0.008 175.028 174.900 0.227 0.000 1.162 224 G CA 0.393 45.547 45.100 0.090 0.000 0.777 224 G HN 0.666 nan 8.290 nan 0.000 0.539 225 W N 0.574 121.897 121.300 0.039 0.000 2.822 225 W HA 0.613 5.273 4.660 0.000 0.000 0.317 225 W C -0.253 176.414 176.519 0.246 0.000 1.033 225 W CA -1.302 56.149 57.345 0.177 0.000 1.252 225 W CB 0.648 30.231 29.460 0.204 0.000 1.186 225 W HN 0.266 nan 8.180 nan 0.000 0.383 226 G N 3.642 112.579 108.800 0.229 0.000 2.818 226 G HA2 0.750 4.710 3.960 0.000 0.000 0.286 226 G HA3 0.750 4.710 3.960 0.000 0.000 0.286 226 G C -2.713 172.102 174.900 -0.142 0.000 1.364 226 G CA -1.821 43.252 45.100 -0.046 0.000 0.938 226 G HN -0.022 nan 8.290 nan 0.000 0.490 227 P HA -0.100 nan 4.420 nan 0.000 0.014 227 P C 0.119 177.352 177.300 -0.112 0.000 0.519 227 P CA 1.461 64.576 63.100 0.025 0.000 1.035 227 P CB -0.848 30.926 31.700 0.124 0.000 1.908 228 G N 0.282 108.495 108.800 -0.979 0.000 2.695 228 G HA2 0.771 4.731 3.960 0.000 0.000 0.290 228 G HA3 0.771 4.731 3.960 0.000 0.000 0.290 228 G C -1.391 172.245 174.900 -2.107 0.000 1.410 228 G CA -0.874 43.284 45.100 -1.570 0.000 0.844 228 G HN 0.355 nan 8.290 nan 0.000 0.478 229 R N 0.023 119.677 120.500 -1.409 0.000 2.510 229 R HA 0.418 4.758 4.340 0.000 0.000 0.294 229 R C -0.922 175.234 176.300 -0.239 0.000 1.056 229 R CA -0.656 54.868 56.100 -0.961 0.000 0.918 229 R CB 0.514 30.031 30.300 -1.304 0.000 1.187 229 R HN 0.584 nan 8.270 nan 0.000 0.437 230 H N 1.863 120.952 119.070 0.033 0.000 2.660 230 H HA 0.152 4.709 4.556 0.000 0.000 0.374 230 H C 0.373 175.611 175.328 -0.150 0.000 1.291 230 H CA 0.295 56.315 56.048 -0.046 0.000 1.437 230 H CB 1.276 30.954 29.762 -0.139 0.000 1.509 230 H HN 0.693 nan 8.280 nan 0.000 0.614 231 T N 0.275 114.799 114.554 -0.050 0.000 3.004 231 T HA 0.144 4.494 4.350 0.000 0.000 0.243 231 T C 0.913 175.389 174.700 -0.373 0.000 1.020 231 T CA 0.604 62.610 62.100 -0.156 0.000 1.145 231 T CB 0.030 68.825 68.868 -0.122 0.000 0.876 231 T HN 0.663 nan 8.240 nan 0.000 0.449 232 A N 1.091 123.529 122.820 -0.636 0.000 2.544 232 A HA 0.549 4.869 4.320 0.000 0.000 0.301 232 A C 1.478 178.448 177.584 -1.023 0.000 1.368 232 A CA 0.357 51.838 52.037 -0.927 0.000 1.045 232 A CB -1.154 17.060 19.000 -1.310 0.000 1.129 232 A HN 0.775 nan 8.150 nan 0.000 0.540 233 G N 2.293 110.467 108.800 -1.042 0.000 2.253 233 G HA2 -0.242 3.718 3.960 0.000 0.000 0.209 233 G HA3 -0.242 3.718 3.960 0.000 0.000 0.209 233 G C 0.541 175.180 174.900 -0.435 0.000 0.997 233 G CA 0.380 44.799 45.100 -1.136 0.000 0.640 233 G HN 1.841 nan 8.290 nan 0.000 0.496 234 N N 0.468 118.985 118.700 -0.304 0.000 2.714 234 N HA -0.204 4.536 4.740 0.000 0.000 0.250 234 N C 0.210 175.637 175.510 -0.139 0.000 1.117 234 N CA 1.563 54.517 53.050 -0.161 0.000 0.719 234 N CB -1.356 37.069 38.487 -0.103 0.000 1.081 234 N HN 1.136 nan 8.380 nan 0.000 0.557 235 N N -0.804 117.822 118.700 -0.124 0.000 2.498 235 N HA 0.233 4.973 4.740 0.000 0.000 0.287 235 N C -0.063 175.339 175.510 -0.180 0.000 1.097 235 N CA 0.100 53.090 53.050 -0.101 0.000 0.973 235 N CB 0.987 39.464 38.487 -0.018 0.000 1.153 235 N HN 0.274 nan 8.380 nan 0.000 0.472 236 T N -0.914 113.483 114.554 -0.262 0.000 2.898 236 T HA 0.510 4.861 4.350 0.000 0.000 0.301 236 T C 0.026 174.540 174.700 -0.310 0.000 1.049 236 T CA -0.462 61.341 62.100 -0.495 0.000 1.095 236 T CB -0.046 68.554 68.868 -0.446 0.000 0.976 236 T HN 0.554 nan 8.240 nan 0.000 0.539 237 F N -1.706 117.905 119.950 -0.566 0.000 2.643 237 F HA 0.811 5.338 4.527 0.000 0.000 0.314 237 F C -0.912 174.622 175.800 -0.443 0.000 1.096 237 F CA -1.273 56.409 58.000 -0.530 0.000 0.953 237 F CB 1.521 40.052 39.000 -0.781 0.000 1.345 237 F HN 0.594 nan 8.300 nan 0.000 0.468 238 S N 1.272 116.878 115.700 -0.157 0.000 2.614 238 S HA 0.394 4.865 4.470 0.000 0.000 0.259 238 S C -1.799 172.596 174.600 -0.342 0.000 1.118 238 S CA -0.522 57.580 58.200 -0.164 0.000 1.065 238 S CB 0.225 63.467 63.200 0.070 0.000 1.121 238 S HN 0.590 nan 8.310 nan 0.000 0.458 239 Y N 2.161 122.340 120.300 -0.202 0.000 2.310 239 Y HA 0.709 5.260 4.550 0.000 0.000 0.326 239 Y C -0.061 175.531 175.900 -0.514 0.000 1.151 239 Y CA -0.365 57.638 58.100 -0.163 0.000 1.195 239 Y CB 0.786 39.266 38.460 0.033 0.000 1.210 239 Y HN 0.543 nan 8.280 nan 0.000 0.483 240 F N -0.029 120.062 119.950 0.235 0.000 2.613 240 F HA 0.643 5.171 4.527 0.000 0.000 0.314 240 F C -1.012 174.793 175.800 0.009 0.000 1.075 240 F CA -1.312 56.759 58.000 0.119 0.000 0.945 240 F CB 1.507 40.568 39.000 0.101 0.000 1.310 240 F HN -0.029 nan 8.300 nan 0.000 0.467 241 V N 1.100 121.102 119.914 0.146 0.000 2.384 241 V HA 0.425 4.546 4.120 0.000 0.000 0.287 241 V C 0.031 175.980 176.094 -0.242 0.000 1.020 241 V CA -0.878 61.403 62.300 -0.032 0.000 0.850 241 V CB 1.409 33.221 31.823 -0.019 0.000 0.987 241 V HN 0.884 nan 8.190 nan 0.000 0.436 242 T N 3.374 117.640 114.554 -0.479 0.000 2.828 242 T HA 0.258 4.608 4.350 0.000 0.000 0.290 242 T C -1.028 173.322 174.700 -0.582 0.000 1.019 242 T CA -1.337 60.173 62.100 -0.983 0.000 1.031 242 T CB 1.304 69.454 68.868 -1.196 0.000 1.001 242 T HN 0.504 nan 8.240 nan 0.000 0.531 243 P HA -0.034 nan 4.420 nan 0.000 0.218 243 P C 1.642 178.799 177.300 -0.239 0.000 1.148 243 P CA 1.444 64.368 63.100 -0.294 0.000 0.822 243 P CB -0.580 30.990 31.700 -0.216 0.000 0.784 244 G N -0.823 107.823 108.800 -0.258 0.000 2.625 244 G HA2 0.106 4.067 3.960 0.000 0.000 0.214 244 G HA3 0.106 4.067 3.960 0.000 0.000 0.214 244 G C 1.230 175.890 174.900 -0.400 0.000 1.132 244 G CA 0.658 45.639 45.100 -0.198 0.000 0.782 244 G HN 0.495 nan 8.290 nan 0.000 0.538 245 G N -1.619 106.959 108.800 -0.370 0.000 2.175 245 G HA2 -0.240 3.721 3.960 0.000 0.000 0.244 245 G HA3 -0.240 3.721 3.960 0.000 0.000 0.244 245 G C 0.196 174.855 174.900 -0.401 0.000 0.982 245 G CA -0.005 44.873 45.100 -0.370 0.000 0.641 245 G HN 0.278 nan 8.290 nan 0.000 0.527 246 F N -0.478 119.402 119.950 -0.118 0.000 2.368 246 F HA 0.697 5.225 4.527 0.000 0.000 0.315 246 F C 0.817 176.576 175.800 -0.069 0.000 1.145 246 F CA -0.420 57.554 58.000 -0.045 0.000 1.095 246 F CB 1.463 40.436 39.000 -0.045 0.000 1.286 246 F HN 0.236 nan 8.300 nan 0.000 0.530 247 V N 0.861 120.939 119.914 0.274 0.000 2.495 247 V HA 0.786 4.906 4.120 0.000 0.000 0.298 247 V C -0.693 175.544 176.094 0.238 0.000 1.031 247 V CA -0.170 62.254 62.300 0.206 0.000 0.871 247 V CB 1.389 33.361 31.823 0.248 0.000 0.988 247 V HN 0.888 nan 8.190 nan 0.000 0.432 248 T N 2.622 117.241 114.554 0.109 0.000 2.907 248 T HA 0.714 5.065 4.350 0.000 0.000 0.292 248 T C -0.743 174.109 174.700 0.255 0.000 1.043 248 T CA -0.604 61.538 62.100 0.071 0.000 1.003 248 T CB 1.949 70.444 68.868 -0.621 0.000 1.084 248 T HN 1.013 nan 8.240 nan 0.000 0.483 249 E N 1.275 121.728 120.200 0.421 0.000 2.272 249 E HA 0.390 4.740 4.350 0.000 0.000 0.269 249 E C -1.657 175.247 176.600 0.506 0.000 0.877 249 E CA -0.903 55.661 56.400 0.273 0.000 0.755 249 E CB 1.472 30.995 29.700 -0.296 0.000 1.192 249 E HN 0.629 nan 8.360 nan 0.000 0.422 250 Y N 2.069 122.619 120.300 0.417 0.000 2.341 250 Y HA 0.352 4.902 4.550 0.000 0.000 0.340 250 Y C 0.581 176.519 175.900 0.063 0.000 0.997 250 Y CA -0.323 57.888 58.100 0.185 0.000 1.149 250 Y CB 1.779 40.275 38.460 0.060 0.000 1.171 250 Y HN 0.457 nan 8.280 nan 0.000 0.494 251 T N 1.670 116.359 114.554 0.225 0.000 2.907 251 T HA 0.790 5.140 4.350 0.000 0.000 0.290 251 T C -1.062 173.669 174.700 0.051 0.000 1.066 251 T CA -0.464 61.702 62.100 0.110 0.000 1.012 251 T CB 1.497 70.472 68.868 0.179 0.000 1.184 251 T HN 0.567 nan 8.240 nan 0.000 0.522 252 S N 0.357 116.056 115.700 -0.002 0.000 2.587 252 S HA 0.421 4.891 4.470 0.000 0.000 0.269 252 S C -1.186 173.385 174.600 -0.048 0.000 1.154 252 S CA -0.176 58.004 58.200 -0.034 0.000 0.824 252 S CB 1.082 64.240 63.200 -0.070 0.000 1.118 252 S HN 0.939 nan 8.310 nan 0.000 0.462 253 E N 0.106 120.280 120.200 -0.044 0.000 2.586 253 E HA -0.232 4.118 4.350 0.000 0.000 0.259 253 E C -0.561 176.013 176.600 -0.044 0.000 1.107 253 E CA 0.539 56.913 56.400 -0.043 0.000 0.754 253 E CB -1.263 28.409 29.700 -0.047 0.000 1.335 253 E HN 0.469 nan 8.360 nan 0.000 0.411 254 L N 1.784 122.987 121.223 -0.034 0.000 2.453 254 L HA 0.024 4.364 4.340 0.000 0.000 0.272 254 L C 0.698 177.551 176.870 -0.029 0.000 1.182 254 L CA 0.486 55.299 54.840 -0.045 0.000 0.858 254 L CB 0.599 42.637 42.059 -0.035 0.000 1.120 254 L HN -0.074 nan 8.230 nan 0.000 0.474 255 E N 4.165 124.342 120.200 -0.037 0.000 2.392 255 E HA 0.060 4.411 4.350 0.000 0.000 0.264 255 E C -0.468 176.152 176.600 0.033 0.000 1.024 255 E CA -0.067 56.334 56.400 0.002 0.000 0.903 255 E CB 0.375 30.079 29.700 0.006 0.000 0.963 255 E HN 0.450 nan 8.360 nan 0.000 0.432 256 E N 1.460 121.673 120.200 0.020 0.000 2.197 256 E HA 0.317 4.667 4.350 0.000 0.000 0.281 256 E C -0.013 176.593 176.600 0.009 0.000 0.995 256 E CA -0.537 55.875 56.400 0.019 0.000 0.808 256 E CB 1.687 31.398 29.700 0.019 0.000 1.093 256 E HN 0.340 nan 8.360 nan 0.000 0.394 257 V N -0.922 118.986 119.914 -0.009 0.000 3.158 257 V HA 0.458 4.578 4.120 0.000 0.000 0.311 257 V C -0.168 175.952 176.094 0.043 0.000 1.181 257 V CA -1.105 61.174 62.300 -0.036 0.000 1.054 257 V CB 2.252 33.892 31.823 -0.305 0.000 1.085 257 V HN 0.535 nan 8.190 nan 0.000 0.446 258 D N 0.437 120.886 120.400 0.083 0.000 2.365 258 D HA 0.165 4.805 4.640 0.000 0.000 0.237 258 D C 0.629 177.006 176.300 0.128 0.000 1.190 258 D CA -0.315 53.751 54.000 0.110 0.000 0.867 258 D CB 1.050 41.907 40.800 0.095 0.000 1.050 258 D HN 0.636 nan 8.370 nan 0.000 0.491 259 F N 4.411 124.378 119.950 0.029 0.000 2.115 259 F HA -0.259 4.269 4.527 0.000 0.000 0.300 259 F C 1.557 177.386 175.800 0.048 0.000 1.092 259 F CA 1.698 59.715 58.000 0.028 0.000 1.245 259 F CB 0.268 39.269 39.000 0.002 0.000 0.995 259 F HN 0.390 nan 8.300 nan 0.000 0.481 260 D N -0.997 119.390 120.400 -0.021 0.000 2.194 260 D HA -0.076 4.564 4.640 0.000 0.000 0.204 260 D C 2.027 178.273 176.300 -0.090 0.000 0.964 260 D CA 1.951 55.891 54.000 -0.100 0.000 0.846 260 D CB -0.198 40.634 40.800 0.053 0.000 0.962 260 D HN 0.451 nan 8.370 nan 0.000 0.490 261 T N -2.565 111.978 114.554 -0.018 0.000 3.084 261 T HA 0.043 4.394 4.350 0.000 0.000 0.270 261 T C 0.408 175.125 174.700 0.029 0.000 1.008 261 T CA -0.530 61.569 62.100 -0.001 0.000 0.900 261 T CB -0.233 68.643 68.868 0.014 0.000 1.084 261 T HN -0.050 nan 8.240 nan 0.000 0.538 262 H N 2.535 121.578 119.070 -0.045 0.000 2.964 262 H HA 0.328 4.884 4.556 0.000 0.000 0.328 262 H C 0.208 175.533 175.328 -0.005 0.000 1.030 262 H CA 0.337 56.375 56.048 -0.016 0.000 1.445 262 H CB 0.584 30.338 29.762 -0.013 0.000 1.449 262 H HN 0.114 nan 8.280 nan 0.000 0.581 263 Q N 5.229 124.688 119.800 -0.568 0.000 2.331 263 Q HA 0.091 4.431 4.340 0.000 0.000 0.257 263 Q C -0.981 174.639 176.000 -0.634 0.000 0.957 263 Q CA -0.789 54.740 55.803 -0.457 0.000 0.923 263 Q CB 0.170 28.718 28.738 -0.317 0.000 1.212 263 Q HN 0.735 nan 8.270 nan 0.000 0.443 264 Y N 2.026 122.154 120.300 -0.287 0.000 2.299 264 Y HA 0.494 5.044 4.550 0.000 0.000 0.335 264 Y C -0.598 175.286 175.900 -0.026 0.000 1.287 264 Y CA -0.424 57.621 58.100 -0.091 0.000 1.424 264 Y CB 0.801 39.303 38.460 0.070 0.000 1.326 264 Y HN 0.330 nan 8.280 nan 0.000 0.567 265 K N 1.264 121.779 120.400 0.192 0.000 2.400 265 K HA 0.674 4.995 4.320 0.000 0.000 0.246 265 K C -1.722 175.051 176.600 0.290 0.000 0.995 265 K CA -1.295 55.009 56.287 0.028 0.000 0.840 265 K CB 2.556 34.945 32.500 -0.186 0.000 1.293 265 K HN 0.523 nan 8.250 nan 0.000 0.445 266 V N 2.918 122.909 119.914 0.128 0.000 2.257 266 V HA 0.163 4.283 4.120 0.000 0.000 0.269 266 V C -0.836 175.313 176.094 0.092 0.000 1.040 266 V CA -0.804 61.630 62.300 0.223 0.000 0.813 266 V CB -0.151 31.765 31.823 0.155 0.000 1.065 266 V HN 0.636 nan 8.190 nan 0.000 0.457 267 H N 1.796 120.972 119.070 0.177 0.000 2.848 267 H HA 0.280 4.837 4.556 0.000 0.000 0.341 267 H C 0.107 175.509 175.328 0.123 0.000 1.060 267 H CA -0.013 56.111 56.048 0.125 0.000 1.444 267 H CB 0.860 30.687 29.762 0.108 0.000 1.446 267 H HN 0.376 nan 8.280 nan 0.000 0.583 268 V N 6.332 126.365 119.914 0.199 0.000 2.455 268 V HA 0.138 4.258 4.120 0.000 0.000 0.273 268 V C -1.799 174.412 176.094 0.195 0.000 1.045 268 V CA -1.691 60.709 62.300 0.166 0.000 0.976 268 V CB 0.661 32.553 31.823 0.115 0.000 0.993 268 V HN 0.753 nan 8.190 nan 0.000 0.475 269 P HA 0.382 nan 4.420 nan 0.000 0.265 269 P C -0.518 176.890 177.300 0.181 0.000 1.187 269 P CA 0.332 63.582 63.100 0.250 0.000 0.766 269 P CB 0.526 32.431 31.700 0.342 0.000 0.820 270 A N 3.097 126.021 122.820 0.174 0.000 2.590 270 A HA 0.568 4.888 4.320 0.000 0.000 0.296 270 A C -2.779 174.894 177.584 0.149 0.000 1.050 270 A CA -1.011 51.109 52.037 0.139 0.000 0.697 270 A CB 0.203 19.280 19.000 0.127 0.000 1.277 270 A HN 0.400 nan 8.150 nan 0.000 0.411 276 Q N 1.655 121.541 119.800 0.144 0.000 2.451 276 Q HA 0.075 4.415 4.340 0.000 0.000 0.206 276 Q C 0.621 176.821 176.000 0.332 0.000 0.947 276 Q CA 0.522 56.432 55.803 0.179 0.000 0.937 276 Q CB 0.632 29.444 28.738 0.124 0.000 1.025 276 Q HN 0.557 nan 8.270 nan 0.000 0.511 277 W N -0.052 121.266 121.300 0.030 0.000 2.630 277 W HA 0.271 4.931 4.660 0.000 0.000 0.275 277 W C 1.380 177.917 176.519 0.031 0.000 1.192 277 W CA 0.717 58.059 57.345 -0.005 0.000 1.410 277 W CB -0.593 28.815 29.460 -0.086 0.000 1.075 277 W HN 0.151 nan 8.180 nan 0.000 0.581 278 G N 1.841 110.832 108.800 0.319 0.000 2.361 278 G HA2 -0.303 3.657 3.960 0.000 0.000 0.294 278 G HA3 -0.303 3.657 3.960 0.000 0.000 0.294 278 G C 0.431 175.443 174.900 0.188 0.000 1.004 278 G CA 0.894 46.141 45.100 0.244 0.000 0.870 278 G HN 0.436 nan 8.290 nan 0.000 0.510 279 I N -3.394 117.289 120.570 0.189 0.000 4.240 279 I HA 0.573 4.743 4.170 0.000 0.000 0.331 279 I C 1.348 177.536 176.117 0.119 0.000 1.381 279 I CA -0.053 61.316 61.300 0.114 0.000 1.136 279 I CB -0.037 37.985 38.000 0.036 0.000 1.137 279 I HN 0.219 nan 8.210 nan 0.000 0.411 280 G N 1.081 109.979 108.800 0.164 0.000 2.509 280 G HA2 0.575 4.535 3.960 0.000 0.000 0.269 280 G HA3 0.575 4.535 3.960 0.000 0.000 0.269 280 G C -0.211 174.796 174.900 0.178 0.000 1.416 280 G CA 0.373 45.566 45.100 0.155 0.000 1.052 280 G HN 0.378 nan 8.290 nan 0.000 0.542 281 T N -4.013 110.657 114.554 0.193 0.000 2.927 281 T HA 0.658 5.009 4.350 0.000 0.000 0.286 281 T C 0.807 175.648 174.700 0.235 0.000 1.040 281 T CA 0.652 62.857 62.100 0.175 0.000 1.010 281 T CB 1.141 70.084 68.868 0.125 0.000 1.177 281 T HN 2.357 nan 8.240 nan 0.000 0.546 282 G N -0.385 108.497 108.800 0.138 0.000 2.682 282 G HA2 0.337 4.297 3.960 0.000 0.000 0.256 282 G HA3 0.337 4.297 3.960 0.000 0.000 0.256 282 G C 0.116 174.990 174.900 -0.042 0.000 1.333 282 G CA -0.066 45.078 45.100 0.074 0.000 0.904 282 G HN 2.095 nan 8.290 nan 0.000 0.569 283 G N -3.057 105.544 108.800 -0.332 0.000 2.490 283 G HA2 0.761 4.722 3.960 0.000 0.000 0.308 283 G HA3 0.761 4.722 3.960 0.000 0.000 0.308 283 G C -2.363 171.946 174.900 -0.985 0.000 1.286 283 G CA 0.556 45.010 45.100 -1.075 0.000 0.825 283 G HN 0.839 nan 8.290 nan 0.000 0.479 284 P HA -0.009 nan 4.420 nan 0.000 0.239 284 P C 0.655 177.746 177.300 -0.348 0.000 1.184 284 P CA 0.913 63.612 63.100 -0.667 0.000 0.760 284 P CB 0.308 31.634 31.700 -0.624 0.000 0.884 285 Q N -0.359 119.257 119.800 -0.307 0.000 2.354 285 Q HA -0.004 4.336 4.340 0.000 0.000 0.203 285 Q C 1.852 177.783 176.000 -0.114 0.000 0.933 285 Q CA 1.311 57.011 55.803 -0.171 0.000 0.901 285 Q CB -1.430 27.222 28.738 -0.143 0.000 1.007 285 Q HN 0.254 nan 8.270 nan 0.000 0.495 286 T N -2.061 112.421 114.554 -0.121 0.000 3.169 286 T HA 0.290 4.641 4.350 0.000 0.000 0.250 286 T C 0.298 174.979 174.700 -0.031 0.000 1.111 286 T CA -0.135 61.933 62.100 -0.055 0.000 1.010 286 T CB -0.177 68.674 68.868 -0.028 0.000 0.984 286 T HN 0.034 nan 8.240 nan 0.000 0.537 287 L N 0.970 122.161 121.223 -0.054 0.000 2.334 287 L HA 0.564 4.904 4.340 0.000 0.000 0.270 287 L C -2.173 174.684 176.870 -0.022 0.000 1.018 287 L CA -2.942 51.884 54.840 -0.024 0.000 0.811 287 L CB 0.901 42.938 42.059 -0.037 0.000 1.271 287 L HN -0.107 nan 8.230 nan 0.000 0.443 288 P HA -0.084 nan 4.420 nan 0.000 0.267 288 P C -1.120 176.159 177.300 -0.035 0.000 1.195 288 P CA 0.212 63.311 63.100 -0.001 0.000 0.773 288 P CB 0.211 31.910 31.700 -0.003 0.000 0.837 289 H N 2.762 121.736 119.070 -0.160 0.000 2.562 289 H HA 0.337 4.894 4.556 0.000 0.000 0.314 289 H C -2.126 172.839 175.328 -0.605 0.000 1.079 289 H CA -2.127 53.740 56.048 -0.301 0.000 1.349 289 H CB 0.223 29.840 29.762 -0.242 0.000 1.432 289 H HN 0.257 nan 8.280 nan 0.000 0.479 290 P HA 0.029 nan 4.420 nan 0.000 0.264 290 P C -1.211 175.726 177.300 -0.606 0.000 1.183 290 P CA 0.662 63.407 63.100 -0.591 0.000 0.763 290 P CB 0.310 31.532 31.700 -0.798 0.000 0.807 291 H N 0.291 119.348 119.070 -0.022 0.000 2.865 291 H HA 0.541 5.098 4.556 0.000 0.000 0.362 291 H C -0.249 175.080 175.328 0.001 0.000 1.114 291 H CA -1.205 54.853 56.048 0.016 0.000 1.208 291 H CB 1.560 31.343 29.762 0.035 0.000 1.727 291 H HN 0.458 nan 8.280 nan 0.000 0.534 292 A N 2.921 125.812 122.820 0.118 0.000 2.603 292 A HA -0.136 4.184 4.320 0.000 0.000 0.235 292 A C 0.566 178.186 177.584 0.059 0.000 1.035 292 A CA 0.205 52.277 52.037 0.058 0.000 0.755 292 A CB -0.143 18.882 19.000 0.041 0.000 0.954 292 A HN 0.870 nan 8.150 nan 0.000 0.511 293 N N 2.587 121.306 118.700 0.031 0.000 2.483 293 N HA 0.128 4.868 4.740 0.000 0.000 0.264 293 N C -2.497 173.023 175.510 0.016 0.000 1.197 293 N CA -1.093 51.976 53.050 0.032 0.000 0.927 293 N CB 0.445 38.928 38.487 -0.006 0.000 1.065 293 N HN 0.286 nan 8.380 nan 0.000 0.461 294 P HA 0.088 nan 4.420 nan 0.000 0.265 294 P C -0.041 177.266 177.300 0.011 0.000 1.193 294 P CA 0.359 63.474 63.100 0.025 0.000 0.765 294 P CB 0.549 32.272 31.700 0.039 0.000 0.823 295 G N 2.361 111.162 108.800 0.003 0.000 2.289 295 G HA2 -0.236 3.724 3.960 0.000 0.000 0.280 295 G HA3 -0.236 3.724 3.960 0.000 0.000 0.280 295 G C -0.123 174.746 174.900 -0.051 0.000 1.089 295 G CA -0.588 44.510 45.100 -0.002 0.000 0.939 295 G HN 0.444 nan 8.290 nan 0.000 0.499 296 L N -0.495 120.669 121.223 -0.100 0.000 2.525 296 L HA 0.298 4.638 4.340 0.000 0.000 0.278 296 L C 1.655 178.321 176.870 -0.341 0.000 1.218 296 L CA 0.123 54.788 54.840 -0.292 0.000 0.878 296 L CB -0.047 41.845 42.059 -0.278 0.000 1.127 296 L HN 0.398 nan 8.230 nan 0.000 0.492 297 F N 0.192 119.758 119.950 -0.639 0.000 2.953 297 F HA -0.281 4.246 4.527 0.000 0.000 0.292 297 F C 0.692 175.905 175.800 -0.979 0.000 0.747 297 F CA 0.619 57.772 58.000 -1.412 0.000 1.222 297 F CB -1.816 36.763 39.000 -0.703 0.000 1.457 297 F HN 0.575 nan 8.300 nan 0.000 0.383 298 Q N -0.475 119.177 119.800 -0.247 0.000 2.345 298 Q HA 0.609 4.950 4.340 0.000 0.000 0.268 298 Q C 0.490 176.688 176.000 0.330 0.000 1.054 298 Q CA -0.388 55.471 55.803 0.093 0.000 0.835 298 Q CB 2.438 31.206 28.738 0.049 0.000 1.339 298 Q HN 0.261 nan 8.270 nan 0.000 0.447 299 T N -2.073 112.660 114.554 0.298 0.000 2.847 299 T HA 0.458 4.809 4.350 0.000 0.000 0.279 299 T C 1.102 175.868 174.700 0.110 0.000 0.984 299 T CA -0.130 62.093 62.100 0.205 0.000 0.988 299 T CB 1.163 70.120 68.868 0.148 0.000 1.040 299 T HN 0.653 nan 8.240 nan 0.000 0.528 300 A N 0.265 123.126 122.820 0.067 0.000 1.978 300 A HA -0.079 4.241 4.320 0.000 0.000 0.220 300 A C 2.332 179.945 177.584 0.048 0.000 1.170 300 A CA 1.235 53.302 52.037 0.049 0.000 0.636 300 A CB -0.879 18.142 19.000 0.035 0.000 0.810 300 A HN 0.876 nan 8.150 nan 0.000 0.448 301 E N 0.062 120.293 120.200 0.052 0.000 2.012 301 E HA -0.171 4.179 4.350 0.000 0.000 0.197 301 E C 2.255 178.883 176.600 0.045 0.000 1.007 301 E CA 1.321 57.749 56.400 0.045 0.000 0.816 301 E CB -0.787 28.942 29.700 0.049 0.000 0.762 301 E HN 0.516 nan 8.360 nan 0.000 0.451 302 A N 1.502 124.357 122.820 0.059 0.000 2.322 302 A HA -0.220 4.100 4.320 0.000 0.000 0.218 302 A C 1.224 178.832 177.584 0.041 0.000 1.201 302 A CA 1.374 53.443 52.037 0.054 0.000 0.685 302 A CB -0.545 18.497 19.000 0.070 0.000 0.785 302 A HN 0.280 nan 8.150 nan 0.000 0.500 303 E N 0.000 120.222 120.200 0.037 0.000 2.725 303 E HA 0.000 4.350 4.350 0.000 0.000 0.291 303 E CA 0.000 56.417 56.400 0.029 0.000 0.976 303 E CB 0.000 29.719 29.700 0.032 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440