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 1ar7_1_2 DATA FIRST_RESID 5 DATA SEQUENCE EACGYSDRVL QLTLGNSTIT TQEAANSVVA YGRWPEYLRD SEANPVDQPT DATA SEQUENCE EPDVAACRFY TLDTVSWTKE SRGWWWKLPD ALRDMGLFGQ NMYYHYLGRS DATA SEQUENCE GYTVHVQCNA SKFHQGALGV FAVPEMCLAG DSNTTTMYTS YQNANPGEKG DATA SEQUENCE GTFTGTFTPD NNQTSPARRF CPVDYLLGNG TLLGNAFVFP HQIINLRTNN DATA SEQUENCE CATLVLPYVN SLSIDSMVKH NNWGIAILPL APLNFASESS PEIPITLTIA DATA SEQUENCE PMCCEFNGLR NITLPRLQ 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.615 176.600 0.026 0.000 1.382 5 E CA 0.000 56.454 56.400 0.090 0.000 0.976 5 E CB 0.000 29.840 29.700 0.234 0.000 0.812 6 A N 2.614 125.445 122.820 0.018 0.000 2.125 6 A HA -0.093 4.227 4.320 0.000 0.000 0.219 6 A C 1.855 179.412 177.584 -0.045 0.000 1.156 6 A CA 1.352 53.383 52.037 -0.011 0.000 0.671 6 A CB -0.521 18.480 19.000 0.001 0.000 0.794 6 A HN 0.662 nan 8.150 nan 0.000 0.459 7 C N -1.147 118.114 119.300 -0.064 0.000 2.576 7 C HA 0.406 4.866 4.460 0.000 0.000 0.267 7 C C 2.021 176.789 174.990 -0.369 0.000 1.364 7 C CA 0.725 59.637 59.018 -0.177 0.000 1.723 7 C CB -1.653 26.003 27.740 -0.140 0.000 1.778 7 C HN 1.120 nan 8.230 nan 0.000 0.572 8 G N -0.598 108.048 108.800 -0.258 0.000 2.175 8 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 8 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 8 G C -0.083 174.680 174.900 -0.227 0.000 0.982 8 G CA 0.065 45.020 45.100 -0.242 0.000 0.641 8 G HN 0.518 nan 8.290 nan 0.000 0.527 9 Y N 1.483 121.780 120.300 -0.005 0.000 2.526 9 Y HA 0.521 5.071 4.550 -0.000 0.000 0.330 9 Y C 0.942 176.840 175.900 -0.004 0.000 1.156 9 Y CA 0.403 58.499 58.100 -0.006 0.000 1.419 9 Y CB 1.291 39.747 38.460 -0.007 0.000 1.250 9 Y HN 0.180 nan 8.280 nan 0.000 0.540 10 S N 1.285 117.082 115.700 0.161 0.000 2.526 10 S HA 0.210 4.680 4.470 0.000 0.000 0.293 10 S C 0.586 175.228 174.600 0.070 0.000 1.092 10 S CA -0.807 57.444 58.200 0.085 0.000 0.980 10 S CB 1.143 64.371 63.200 0.047 0.000 1.048 10 S HN 0.752 nan 8.310 nan 0.000 0.483 11 D N 2.370 122.799 120.400 0.049 0.000 2.221 11 D HA -0.059 4.581 4.640 0.000 0.000 0.204 11 D C 1.750 178.068 176.300 0.030 0.000 0.982 11 D CA 1.467 55.488 54.000 0.035 0.000 0.857 11 D CB 0.244 41.061 40.800 0.028 0.000 0.934 11 D HN 0.569 nan 8.370 nan 0.000 0.475 12 R N -1.012 119.506 120.500 0.029 0.000 2.223 12 R HA 0.162 4.502 4.340 0.000 0.000 0.198 12 R C -0.017 176.298 176.300 0.025 0.000 0.984 12 R CA 0.192 56.306 56.100 0.023 0.000 1.018 12 R CB 0.922 31.233 30.300 0.018 0.000 0.945 12 R HN 0.007 nan 8.270 nan 0.000 0.479 13 V N 2.986 122.920 119.914 0.032 0.000 2.313 13 V HA 0.363 4.483 4.120 0.000 0.000 0.278 13 V C -0.431 175.685 176.094 0.038 0.000 1.017 13 V CA -0.460 61.859 62.300 0.031 0.000 0.823 13 V CB 1.289 33.132 31.823 0.033 0.000 1.010 13 V HN 0.100 nan 8.190 nan 0.000 0.443 14 L N 3.950 125.183 121.223 0.017 0.000 2.333 14 L HA 0.715 5.055 4.340 0.000 0.000 0.263 14 L C -0.549 176.309 176.870 -0.021 0.000 1.014 14 L CA -0.643 54.201 54.840 0.006 0.000 0.820 14 L CB 2.399 44.457 42.059 -0.002 0.000 1.352 14 L HN 0.565 nan 8.230 nan 0.000 0.421 15 Q N 2.213 122.003 119.800 -0.017 0.000 2.304 15 Q HA 0.639 4.979 4.340 0.000 0.000 0.270 15 Q C -1.988 174.003 176.000 -0.016 0.000 1.035 15 Q CA -0.594 55.190 55.803 -0.032 0.000 0.781 15 Q CB 2.137 30.870 28.738 -0.009 0.000 1.261 15 Q HN 0.571 nan 8.270 nan 0.000 0.444 16 L N 2.795 124.000 121.223 -0.031 0.000 2.333 16 L HA 0.629 4.969 4.340 0.000 0.000 0.280 16 L C -0.644 176.319 176.870 0.155 0.000 1.004 16 L CA -0.781 54.102 54.840 0.071 0.000 0.820 16 L CB 2.080 44.199 42.059 0.100 0.000 1.247 16 L HN 0.574 nan 8.230 nan 0.000 0.416 17 T N 4.559 119.200 114.554 0.145 0.000 2.840 17 T HA 0.659 5.009 4.350 0.000 0.000 0.287 17 T C -0.472 174.265 174.700 0.062 0.000 0.991 17 T CA -0.342 61.832 62.100 0.124 0.000 0.964 17 T CB 1.382 70.283 68.868 0.054 0.000 0.954 17 T HN 0.312 nan 8.240 nan 0.000 0.438 18 L N 2.843 124.067 121.223 0.003 0.000 2.406 18 L HA 0.643 4.983 4.340 0.000 0.000 0.272 18 L C 1.040 177.829 176.870 -0.134 0.000 0.980 18 L CA -0.398 54.347 54.840 -0.157 0.000 0.831 18 L CB 1.609 43.390 42.059 -0.463 0.000 1.253 18 L HN 0.924 nan 8.230 nan 0.000 0.406 19 G N 3.294 112.042 108.800 -0.087 0.000 2.583 19 G HA2 -0.404 3.556 3.960 0.000 0.000 0.292 19 G HA3 -0.404 3.556 3.960 0.000 0.000 0.292 19 G C 0.437 175.315 174.900 -0.036 0.000 1.203 19 G CA 0.657 45.718 45.100 -0.064 0.000 0.987 19 G HN 0.946 nan 8.290 nan 0.000 0.554 20 N N 1.084 119.762 118.700 -0.036 0.000 2.322 20 N HA 0.335 5.075 4.740 0.000 0.000 0.216 20 N C 0.369 175.878 175.510 -0.001 0.000 1.144 20 N CA 0.963 54.004 53.050 -0.014 0.000 0.830 20 N CB 0.115 38.594 38.487 -0.012 0.000 1.034 20 N HN 1.292 nan 8.380 nan 0.000 0.484 21 S N -1.735 113.976 115.700 0.018 0.000 2.526 21 S HA 0.680 5.150 4.470 0.000 0.000 0.293 21 S C -0.720 173.977 174.600 0.161 0.000 1.092 21 S CA -0.614 57.638 58.200 0.087 0.000 0.980 21 S CB 1.956 65.240 63.200 0.140 0.000 1.048 21 S HN 0.027 nan 8.310 nan 0.000 0.483 22 T N 3.000 117.607 114.554 0.088 0.000 2.848 22 T HA 0.551 4.901 4.350 0.000 0.000 0.285 22 T C -0.645 173.995 174.700 -0.101 0.000 0.995 22 T CA -0.457 61.665 62.100 0.036 0.000 0.970 22 T CB 0.738 69.611 68.868 0.007 0.000 0.976 22 T HN 0.670 nan 8.240 nan 0.000 0.441 23 I N 3.297 123.731 120.570 -0.227 0.000 2.404 23 I HA 0.462 4.632 4.170 0.000 0.000 0.293 23 I C 0.593 176.564 176.117 -0.245 0.000 0.992 23 I CA -0.713 60.363 61.300 -0.373 0.000 1.149 23 I CB 1.976 39.502 38.000 -0.791 0.000 1.315 23 I HN 0.658 nan 8.210 nan 0.000 0.446 24 T N 0.934 115.382 114.554 -0.177 0.000 2.888 24 T HA 0.629 4.979 4.350 0.000 0.000 0.284 24 T C -0.432 174.215 174.700 -0.088 0.000 1.017 24 T CA -0.723 61.312 62.100 -0.110 0.000 1.022 24 T CB 2.090 70.922 68.868 -0.060 0.000 1.013 24 T HN 0.579 nan 8.240 nan 0.000 0.465 25 T N 0.850 115.373 114.554 -0.051 0.000 2.933 25 T HA 0.386 4.736 4.350 0.000 0.000 0.305 25 T C -0.174 174.526 174.700 0.001 0.000 1.092 25 T CA -0.588 61.509 62.100 -0.005 0.000 1.008 25 T CB 1.975 70.869 68.868 0.044 0.000 1.102 25 T HN 0.721 nan 8.240 nan 0.000 0.469 26 Q N 1.689 121.491 119.800 0.003 0.000 2.217 26 Q HA 0.255 4.595 4.340 0.000 0.000 0.217 26 Q C -0.194 175.810 176.000 0.006 0.000 0.844 26 Q CA 0.148 55.953 55.803 0.004 0.000 0.957 26 Q CB 1.010 29.746 28.738 -0.002 0.000 1.127 26 Q HN 0.671 nan 8.270 nan 0.000 0.503 27 E N 0.721 120.926 120.200 0.008 0.000 4.129 27 E HA 0.352 4.702 4.350 0.000 0.000 0.222 27 E C -1.124 175.482 176.600 0.010 0.000 1.179 27 E CA -0.302 56.102 56.400 0.007 0.000 1.334 27 E CB 1.299 30.999 29.700 0.001 0.000 1.202 27 E HN 0.136 nan 8.360 nan 0.000 0.428 28 A N 0.808 123.638 122.820 0.018 0.000 2.271 28 A HA 0.732 5.052 4.320 0.000 0.000 0.288 28 A C 0.348 177.940 177.584 0.013 0.000 1.094 28 A CA -0.269 51.781 52.037 0.021 0.000 0.828 28 A CB 0.791 19.811 19.000 0.034 0.000 1.091 28 A HN 0.372 nan 8.150 nan 0.000 0.493 29 A N 2.214 125.038 122.820 0.008 0.000 3.215 29 A HA 0.537 4.857 4.320 0.000 0.000 0.320 29 A C 0.477 178.063 177.584 0.004 0.000 1.084 29 A CA -0.248 51.793 52.037 0.006 0.000 0.969 29 A CB -0.892 18.110 19.000 0.003 0.000 1.064 29 A HN 1.179 nan 8.150 nan 0.000 0.513 30 N N 0.221 118.928 118.700 0.012 0.000 4.307 30 N HA -0.208 4.532 4.740 0.000 0.000 0.264 30 N C -0.074 175.443 175.510 0.012 0.000 0.892 30 N CA 1.499 54.557 53.050 0.014 0.000 0.997 30 N CB -0.734 37.759 38.487 0.010 0.000 0.808 30 N HN 1.306 nan 8.380 nan 0.000 0.600 31 S N -1.564 114.144 115.700 0.014 0.000 2.588 31 S HA 0.727 5.197 4.470 0.000 0.000 0.275 31 S C -0.813 173.783 174.600 -0.007 0.000 1.130 31 S CA -0.747 57.457 58.200 0.008 0.000 0.855 31 S CB 2.086 65.307 63.200 0.036 0.000 1.116 31 S HN 0.497 nan 8.310 nan 0.000 0.472 32 V N 1.731 121.617 119.914 -0.046 0.000 2.472 32 V HA 0.532 4.652 4.120 0.000 0.000 0.290 32 V C -0.609 175.438 176.094 -0.077 0.000 1.037 32 V CA -0.618 61.640 62.300 -0.071 0.000 0.908 32 V CB 1.709 33.451 31.823 -0.134 0.000 0.985 32 V HN 0.816 nan 8.190 nan 0.000 0.454 33 V N 4.628 124.521 119.914 -0.035 0.000 2.313 33 V HA 0.500 4.620 4.120 0.000 0.000 0.278 33 V C 0.654 176.710 176.094 -0.063 0.000 1.017 33 V CA -0.809 61.464 62.300 -0.046 0.000 0.823 33 V CB 1.284 33.179 31.823 0.120 0.000 1.010 33 V HN 1.003 nan 8.190 nan 0.000 0.443 34 A N 4.515 127.242 122.820 -0.155 0.000 2.561 34 A HA 0.299 4.619 4.320 0.000 0.000 0.251 34 A C 0.452 178.013 177.584 -0.037 0.000 1.062 34 A CA 0.348 52.251 52.037 -0.225 0.000 0.761 34 A CB -0.820 18.012 19.000 -0.279 0.000 0.986 34 A HN 1.098 nan 8.150 nan 0.000 0.510 35 Y N 0.389 120.767 120.300 0.130 0.000 4.324 35 Y HA -0.284 4.266 4.550 -0.000 0.000 0.224 35 Y C 1.718 177.679 175.900 0.101 0.000 1.113 35 Y CA 1.422 59.595 58.100 0.122 0.000 1.887 35 Y CB -1.867 36.678 38.460 0.143 0.000 1.602 35 Y HN 2.143 nan 8.280 nan 0.000 0.654 36 G N -0.578 108.336 108.800 0.189 0.000 2.180 36 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 36 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 36 G C 0.296 175.308 174.900 0.188 0.000 0.989 36 G CA 0.349 45.547 45.100 0.163 0.000 0.692 36 G HN 0.356 nan 8.290 nan 0.000 0.526 37 R N -0.429 120.194 120.500 0.205 0.000 2.265 37 R HA 0.233 4.573 4.340 0.000 0.000 0.328 37 R C 0.065 176.476 176.300 0.185 0.000 0.969 37 R CA -0.824 55.398 56.100 0.204 0.000 0.832 37 R CB 0.843 31.265 30.300 0.203 0.000 1.139 37 R HN 0.354 nan 8.270 nan 0.000 0.457 38 W N 5.663 126.988 121.300 0.042 0.000 2.170 38 W HA 0.189 4.849 4.660 0.000 0.000 0.336 38 W C -2.080 174.441 176.519 0.003 0.000 1.283 38 W CA -1.571 55.780 57.345 0.010 0.000 1.224 38 W CB 0.799 30.256 29.460 -0.004 0.000 1.132 38 W HN 0.322 nan 8.180 nan 0.000 0.571 39 P HA -0.025 nan 4.420 nan 0.000 0.267 39 P C -1.040 176.264 177.300 0.006 0.000 1.200 39 P CA 0.698 63.714 63.100 -0.140 0.000 0.772 39 P CB 0.620 32.137 31.700 -0.305 0.000 0.855 40 E N 0.873 121.040 120.200 -0.054 0.000 2.383 40 E HA 0.345 4.695 4.350 0.000 0.000 0.275 40 E C -1.125 175.373 176.600 -0.171 0.000 0.918 40 E CA -0.933 55.442 56.400 -0.041 0.000 0.764 40 E CB 0.724 30.461 29.700 0.062 0.000 1.252 40 E HN 0.196 nan 8.360 nan 0.000 0.449 41 Y N 0.691 120.984 120.300 -0.011 0.000 2.357 41 Y HA 0.133 4.683 4.550 -0.000 0.000 0.340 41 Y C 0.602 176.474 175.900 -0.046 0.000 1.260 41 Y CA -0.488 57.580 58.100 -0.052 0.000 1.425 41 Y CB 0.519 38.951 38.460 -0.047 0.000 1.326 41 Y HN 0.466 nan 8.280 nan 0.000 0.580 42 L N 4.040 125.331 121.223 0.113 0.000 2.562 42 L HA 0.101 4.441 4.340 0.000 0.000 0.271 42 L C -0.015 176.888 176.870 0.055 0.000 1.167 42 L CA 0.027 54.894 54.840 0.045 0.000 0.917 42 L CB -0.234 41.818 42.059 -0.012 0.000 1.187 42 L HN 0.522 nan 8.230 nan 0.000 0.482 43 R N 3.750 124.279 120.500 0.049 0.000 2.590 43 R HA 0.025 4.365 4.340 0.000 0.000 0.274 43 R C 0.788 177.102 176.300 0.024 0.000 1.061 43 R CA -0.342 55.781 56.100 0.039 0.000 1.081 43 R CB 0.371 30.694 30.300 0.039 0.000 0.984 43 R HN 0.637 nan 8.270 nan 0.000 0.448 44 D N 0.639 121.049 120.400 0.017 0.000 2.149 44 D HA -0.167 4.473 4.640 0.000 0.000 0.198 44 D C 1.683 177.991 176.300 0.013 0.000 0.990 44 D CA 1.985 55.992 54.000 0.011 0.000 0.839 44 D CB -0.170 40.634 40.800 0.007 0.000 0.948 44 D HN 0.562 nan 8.370 nan 0.000 0.460 45 S N -0.146 115.563 115.700 0.016 0.000 2.474 45 S HA -0.066 4.404 4.470 0.000 0.000 0.235 45 S C 1.460 176.071 174.600 0.019 0.000 0.997 45 S CA 0.575 58.785 58.200 0.017 0.000 0.949 45 S CB -0.125 63.086 63.200 0.017 0.000 0.766 45 S HN 0.300 nan 8.310 nan 0.000 0.517 46 E N 0.819 121.032 120.200 0.021 0.000 2.498 46 E HA 0.423 4.773 4.350 0.000 0.000 0.203 46 E C 0.547 177.159 176.600 0.020 0.000 1.013 46 E CA -0.054 56.360 56.400 0.024 0.000 0.927 46 E CB 0.619 30.338 29.700 0.031 0.000 1.012 46 E HN 0.622 nan 8.360 nan 0.000 0.482 47 A N 1.441 124.269 122.820 0.014 0.000 2.466 47 A HA 0.026 4.346 4.320 0.000 0.000 0.238 47 A C 0.601 178.191 177.584 0.011 0.000 1.074 47 A CA 0.323 52.364 52.037 0.008 0.000 0.774 47 A CB 0.340 19.344 19.000 0.006 0.000 1.015 47 A HN 0.268 nan 8.150 nan 0.000 0.498 48 N N 0.181 118.886 118.700 0.008 0.000 3.233 48 N HA 0.128 4.868 4.740 0.000 0.000 0.244 48 N C -1.986 173.536 175.510 0.021 0.000 1.007 48 N CA -0.175 52.884 53.050 0.016 0.000 1.103 48 N CB 0.072 38.569 38.487 0.016 0.000 1.573 48 N HN 0.527 nan 8.380 nan 0.000 0.694 49 P HA 0.021 nan 4.420 nan 0.000 0.264 49 P C 0.877 178.197 177.300 0.033 0.000 1.193 49 P CA 0.185 63.307 63.100 0.037 0.000 0.763 49 P CB 1.077 32.797 31.700 0.033 0.000 0.810 50 V N -0.659 119.280 119.914 0.041 0.000 3.235 50 V HA 0.000 4.120 4.120 0.000 0.000 0.259 50 V C 0.688 176.802 176.094 0.033 0.000 1.133 50 V CA 0.307 62.626 62.300 0.032 0.000 1.128 50 V CB -1.086 30.756 31.823 0.031 0.000 0.757 50 V HN 0.541 nan 8.190 nan 0.000 0.469 51 D N 0.693 121.121 120.400 0.047 0.000 2.423 51 D HA -0.040 4.600 4.640 0.000 0.000 0.238 51 D C 0.160 176.485 176.300 0.041 0.000 1.142 51 D CA -0.209 53.822 54.000 0.050 0.000 0.884 51 D CB 0.538 41.382 40.800 0.074 0.000 1.199 51 D HN 0.225 nan 8.370 nan 0.000 0.438 52 Q N 1.580 121.401 119.800 0.034 0.000 2.339 52 Q HA 0.047 4.387 4.340 0.000 0.000 0.308 52 Q C -1.978 174.043 176.000 0.036 0.000 1.097 52 Q CA -0.592 55.225 55.803 0.024 0.000 1.007 52 Q CB 0.239 28.990 28.738 0.022 0.000 1.051 52 Q HN 0.420 nan 8.270 nan 0.000 0.381 53 P HA 0.118 nan 4.420 nan 0.000 0.274 53 P C -0.749 176.566 177.300 0.025 0.000 1.237 53 P CA -0.192 62.914 63.100 0.010 0.000 0.793 53 P CB 0.555 32.239 31.700 -0.026 0.000 0.977 54 T N 1.302 115.885 114.554 0.048 0.000 2.845 54 T HA 0.322 4.672 4.350 0.000 0.000 0.288 54 T C -0.107 174.660 174.700 0.110 0.000 0.980 54 T CA -0.529 61.620 62.100 0.083 0.000 1.071 54 T CB 0.550 69.491 68.868 0.121 0.000 0.941 54 T HN 0.334 nan 8.240 nan 0.000 0.487 55 E N 2.889 123.138 120.200 0.082 0.000 2.518 55 E HA 0.197 4.547 4.350 0.000 0.000 0.240 55 E C -1.880 174.801 176.600 0.136 0.000 0.996 55 E CA -1.894 54.578 56.400 0.120 0.000 0.768 55 E CB 1.293 30.982 29.700 -0.020 0.000 1.329 55 E HN 0.369 nan 8.360 nan 0.000 0.408 56 P HA -0.171 nan 4.420 nan 0.000 0.223 56 P C 0.408 177.790 177.300 0.138 0.000 1.144 56 P CA 1.021 64.216 63.100 0.157 0.000 0.783 56 P CB 0.259 32.073 31.700 0.190 0.000 0.771 57 D N -0.735 119.763 120.400 0.163 0.000 3.771 57 D HA -0.278 4.362 4.640 0.000 0.000 0.145 57 D C 1.256 177.611 176.300 0.092 0.000 0.892 57 D CA 2.946 57.026 54.000 0.133 0.000 1.080 57 D CB -1.166 39.689 40.800 0.093 0.000 0.498 57 D HN -0.024 nan 8.370 nan 0.000 0.499 58 V N -1.921 118.027 119.914 0.056 0.000 2.568 58 V HA 0.039 4.159 4.120 0.000 0.000 0.253 58 V C 2.428 178.543 176.094 0.035 0.000 1.072 58 V CA 2.845 65.160 62.300 0.024 0.000 1.084 58 V CB -1.581 30.248 31.823 0.011 0.000 0.676 58 V HN 0.693 nan 8.190 nan 0.000 0.469 59 A N 0.128 122.992 122.820 0.072 0.000 2.015 59 A HA 0.292 4.612 4.320 0.000 0.000 0.219 59 A C 2.285 179.971 177.584 0.171 0.000 1.163 59 A CA 2.093 54.190 52.037 0.100 0.000 0.646 59 A CB -0.484 18.577 19.000 0.101 0.000 0.806 59 A HN 0.985 nan 8.150 nan 0.000 0.448 60 A N -2.401 120.542 122.820 0.206 0.000 2.138 60 A HA 0.273 4.593 4.320 0.000 0.000 0.203 60 A C 0.822 178.543 177.584 0.228 0.000 1.286 60 A CA 0.472 52.723 52.037 0.356 0.000 0.929 60 A CB -0.095 19.196 19.000 0.485 0.000 0.975 60 A HN 0.427 nan 8.150 nan 0.000 0.480 61 C N 2.773 122.120 119.300 0.078 0.000 2.298 61 C HA 0.618 5.078 4.460 0.000 0.000 0.451 61 C C 0.621 175.487 174.990 -0.207 0.000 1.028 61 C CA -0.650 58.326 59.018 -0.070 0.000 1.324 61 C CB -2.363 25.344 27.740 -0.055 0.000 1.534 61 C HN 0.581 nan 8.230 nan 0.000 0.528 62 R N -0.497 119.804 120.500 -0.331 0.000 2.764 62 R HA 0.613 4.953 4.340 0.000 0.000 0.270 62 R C -1.447 174.465 176.300 -0.646 0.000 1.014 62 R CA -0.808 55.005 56.100 -0.479 0.000 0.904 62 R CB 0.645 30.714 30.300 -0.384 0.000 1.236 62 R HN 0.069 nan 8.270 nan 0.000 0.466 63 F N 1.790 121.542 119.950 -0.329 0.000 2.502 63 F HA 0.253 4.780 4.527 -0.000 0.000 0.371 63 F C -0.385 175.203 175.800 -0.353 0.000 1.083 63 F CA 0.139 57.976 58.000 -0.271 0.000 1.174 63 F CB 0.260 39.161 39.000 -0.164 0.000 1.096 63 F HN 0.292 nan 8.300 nan 0.000 0.545 64 Y N 1.376 121.752 120.300 0.127 0.000 2.335 64 Y HA 0.322 4.872 4.550 0.000 0.000 0.339 64 Y C 0.581 176.499 175.900 0.031 0.000 0.987 64 Y CA -0.938 57.199 58.100 0.062 0.000 1.140 64 Y CB 1.047 39.520 38.460 0.023 0.000 1.173 64 Y HN 0.389 nan 8.280 nan 0.000 0.486 65 T N 5.690 120.335 114.554 0.151 0.000 2.749 65 T HA 0.413 4.763 4.350 0.000 0.000 0.295 65 T C 0.375 175.092 174.700 0.027 0.000 0.936 65 T CA -0.594 61.535 62.100 0.047 0.000 1.060 65 T CB -0.020 68.855 68.868 0.012 0.000 0.904 65 T HN 0.375 nan 8.240 nan 0.000 0.500 66 L N 1.854 123.050 121.223 -0.045 0.000 2.490 66 L HA 0.426 4.766 4.340 0.000 0.000 0.245 66 L C 0.603 177.457 176.870 -0.026 0.000 1.185 66 L CA -1.211 53.601 54.840 -0.046 0.000 0.813 66 L CB 0.250 42.228 42.059 -0.135 0.000 1.233 66 L HN 0.437 nan 8.230 nan 0.000 0.489 67 D N 0.511 120.923 120.400 0.020 0.000 2.458 67 D HA 0.062 4.702 4.640 0.000 0.000 0.243 67 D C -0.090 176.218 176.300 0.014 0.000 1.146 67 D CA 0.280 54.297 54.000 0.028 0.000 0.877 67 D CB 0.865 41.699 40.800 0.057 0.000 1.176 67 D HN 0.426 nan 8.370 nan 0.000 0.461 68 T N 1.527 116.077 114.554 -0.008 0.000 2.870 68 T HA 0.286 4.636 4.350 0.000 0.000 0.300 68 T C 0.667 175.360 174.700 -0.011 0.000 0.989 68 T CA -0.594 61.486 62.100 -0.034 0.000 1.139 68 T CB 0.639 69.487 68.868 -0.034 0.000 0.920 68 T HN 0.215 nan 8.240 nan 0.000 0.537 69 V N 1.173 121.053 119.914 -0.057 0.000 3.211 69 V HA 0.855 4.975 4.120 0.000 0.000 0.319 69 V C 0.150 176.234 176.094 -0.018 0.000 1.096 69 V CA -0.950 61.328 62.300 -0.037 0.000 1.029 69 V CB 1.901 33.624 31.823 -0.167 0.000 1.137 69 V HN 0.725 nan 8.190 nan 0.000 0.453 70 S N 1.231 117.007 115.700 0.127 0.000 2.478 70 S HA 0.478 4.948 4.470 0.000 0.000 0.312 70 S C -1.300 173.568 174.600 0.446 0.000 1.094 70 S CA -0.486 57.840 58.200 0.209 0.000 1.081 70 S CB 0.813 64.122 63.200 0.182 0.000 1.007 70 S HN 0.943 nan 8.310 nan 0.000 0.475 71 W N 6.021 127.440 121.300 0.200 0.000 2.331 71 W HA 0.584 5.244 4.660 0.000 0.000 0.306 71 W C 0.009 176.672 176.519 0.239 0.000 1.162 71 W CA -0.677 56.879 57.345 0.351 0.000 1.232 71 W CB 0.656 30.274 29.460 0.264 0.000 1.235 71 W HN 0.759 nan 8.180 nan 0.000 0.479 72 T N 2.333 117.198 114.554 0.519 0.000 2.864 72 T HA 0.369 4.719 4.350 0.000 0.000 0.289 72 T C 0.761 175.578 174.700 0.195 0.000 1.082 72 T CA -0.768 61.454 62.100 0.204 0.000 1.009 72 T CB 1.925 70.902 68.868 0.181 0.000 1.234 72 T HN 0.385 nan 8.240 nan 0.000 0.526 73 K N 0.352 120.810 120.400 0.097 0.000 2.280 73 K HA -0.061 4.259 4.320 0.000 0.000 0.202 73 K C 1.300 177.980 176.600 0.134 0.000 1.047 73 K CA 1.154 57.503 56.287 0.103 0.000 0.942 73 K CB 0.005 32.541 32.500 0.061 0.000 0.739 73 K HN 0.634 nan 8.250 nan 0.000 0.457 74 E N 0.365 120.643 120.200 0.128 0.000 2.479 74 E HA 0.053 4.403 4.350 0.000 0.000 0.193 74 E C 0.114 176.770 176.600 0.093 0.000 1.049 74 E CA 0.008 56.468 56.400 0.100 0.000 0.870 74 E CB 0.029 29.774 29.700 0.075 0.000 0.944 74 E HN -0.084 nan 8.360 nan 0.000 0.492 75 S N 2.357 118.148 115.700 0.152 0.000 2.516 75 S HA 0.120 4.590 4.470 0.000 0.000 0.282 75 S C 1.111 175.644 174.600 -0.111 0.000 1.286 75 S CA -0.292 57.916 58.200 0.014 0.000 1.066 75 S CB 0.862 64.145 63.200 0.139 0.000 0.884 75 S HN 0.103 nan 8.310 nan 0.000 0.491 76 R N 1.757 122.121 120.500 -0.227 0.000 2.265 76 R HA 0.312 4.652 4.340 0.000 0.000 0.194 76 R C 1.121 177.264 176.300 -0.261 0.000 0.931 76 R CA 0.387 56.395 56.100 -0.154 0.000 1.032 76 R CB -0.399 29.878 30.300 -0.039 0.000 0.980 76 R HN 0.850 nan 8.270 nan 0.000 0.497 77 G N -0.344 108.079 108.800 -0.629 0.000 2.339 77 G HA2 0.084 4.044 3.960 0.000 0.000 0.381 77 G HA3 0.084 4.044 3.960 0.000 0.000 0.381 77 G C -1.690 172.950 174.900 -0.433 0.000 1.400 77 G CA -1.015 43.800 45.100 -0.474 0.000 1.002 77 G HN 0.018 nan 8.290 nan 0.000 0.633 78 W N -0.029 121.446 121.300 0.290 0.000 2.950 78 W HA 0.746 5.406 4.660 0.000 0.000 0.340 78 W C -0.456 176.081 176.519 0.029 0.000 1.139 78 W CA -1.186 56.117 57.345 -0.070 0.000 1.188 78 W CB 2.178 31.468 29.460 -0.284 0.000 1.426 78 W HN 0.897 nan 8.180 nan 0.000 0.531 79 W N 0.978 122.075 121.300 -0.337 0.000 3.107 79 W HA 0.672 5.332 4.660 -0.000 0.000 0.331 79 W C -1.769 174.462 176.519 -0.480 0.000 1.204 79 W CA -1.663 55.556 57.345 -0.210 0.000 1.184 79 W CB 1.153 30.461 29.460 -0.254 0.000 1.421 79 W HN 0.418 nan 8.180 nan 0.000 0.544 80 W N 1.513 123.032 121.300 0.366 0.000 3.031 80 W HA 0.398 5.058 4.660 0.000 0.000 0.337 80 W C -0.600 176.080 176.519 0.267 0.000 1.187 80 W CA -1.004 56.472 57.345 0.218 0.000 1.166 80 W CB 2.589 32.081 29.460 0.052 0.000 1.437 80 W HN 0.024 nan 8.180 nan 0.000 0.551 81 K N 2.168 122.821 120.400 0.423 0.000 2.316 81 K HA 0.672 4.992 4.320 0.000 0.000 0.251 81 K C -0.847 175.842 176.600 0.147 0.000 0.934 81 K CA -1.020 55.422 56.287 0.259 0.000 0.802 81 K CB 2.286 34.925 32.500 0.231 0.000 1.171 81 K HN 0.386 nan 8.250 nan 0.000 0.426 82 L N 3.673 124.936 121.223 0.067 0.000 2.346 82 L HA 0.392 4.732 4.340 0.000 0.000 0.276 82 L C -1.427 175.507 176.870 0.107 0.000 1.006 82 L CA -1.824 52.985 54.840 -0.051 0.000 0.817 82 L CB 2.292 44.071 42.059 -0.468 0.000 1.272 82 L HN 0.365 nan 8.230 nan 0.000 0.421 83 P HA -0.073 nan 4.420 nan 0.000 0.245 83 P C 0.650 178.070 177.300 0.200 0.000 1.212 83 P CA 0.428 63.688 63.100 0.267 0.000 0.774 83 P CB 0.409 32.424 31.700 0.524 0.000 0.999 84 D N 1.957 122.447 120.400 0.149 0.000 2.157 84 D HA -0.230 4.410 4.640 0.000 0.000 0.191 84 D C 2.043 178.431 176.300 0.147 0.000 1.004 84 D CA 2.119 56.203 54.000 0.141 0.000 0.854 84 D CB -0.653 40.224 40.800 0.130 0.000 0.936 84 D HN 0.073 nan 8.370 nan 0.000 0.446 85 A N -0.432 122.473 122.820 0.142 0.000 2.076 85 A HA -0.061 4.259 4.320 0.000 0.000 0.220 85 A C 2.120 179.746 177.584 0.071 0.000 1.160 85 A CA 1.028 53.147 52.037 0.135 0.000 0.653 85 A CB -0.491 18.581 19.000 0.121 0.000 0.801 85 A HN 0.442 nan 8.150 nan 0.000 0.455 86 L N -0.594 120.676 121.223 0.079 0.000 2.667 86 L HA 0.079 4.419 4.340 0.000 0.000 0.232 86 L C 2.237 179.224 176.870 0.195 0.000 1.138 86 L CA 0.254 55.134 54.840 0.066 0.000 0.921 86 L CB -0.213 41.827 42.059 -0.033 0.000 1.180 86 L HN 0.533 nan 8.230 nan 0.000 0.487 87 R N -0.346 120.266 120.500 0.186 0.000 2.159 87 R HA -0.144 4.196 4.340 0.000 0.000 0.237 87 R C 0.212 176.652 176.300 0.232 0.000 1.131 87 R CA 1.463 57.665 56.100 0.171 0.000 0.982 87 R CB -0.283 30.148 30.300 0.218 0.000 0.868 87 R HN 0.297 nan 8.270 nan 0.000 0.453 88 D N 0.295 120.790 120.400 0.158 0.000 2.424 88 D HA 0.140 4.780 4.640 0.000 0.000 0.220 88 D C -0.170 176.145 176.300 0.025 0.000 1.150 88 D CA 0.035 54.105 54.000 0.117 0.000 0.831 88 D CB 0.476 41.335 40.800 0.099 0.000 0.981 88 D HN 0.149 nan 8.370 nan 0.000 0.500 89 M N 0.977 120.533 119.600 -0.074 0.000 2.111 89 M HA 0.262 4.742 4.480 0.000 0.000 0.351 89 M C 1.362 177.486 176.300 -0.295 0.000 1.214 89 M CA -0.154 54.924 55.300 -0.369 0.000 1.120 89 M CB 0.346 32.396 32.600 -0.918 0.000 1.443 89 M HN 0.075 nan 8.290 nan 0.000 0.429 90 G N 3.623 112.415 108.800 -0.012 0.000 2.660 90 G HA2 -0.304 3.656 3.960 0.000 0.000 0.338 90 G HA3 -0.304 3.656 3.960 0.000 0.000 0.338 90 G C 0.850 175.843 174.900 0.154 0.000 1.336 90 G CA 0.345 45.541 45.100 0.161 0.000 0.990 90 G HN 0.691 nan 8.290 nan 0.000 0.537 91 L N -0.087 121.265 121.223 0.214 0.000 2.376 91 L HA 0.137 4.477 4.340 0.000 0.000 0.219 91 L C 2.547 179.505 176.870 0.146 0.000 1.133 91 L CA 1.032 55.966 54.840 0.156 0.000 0.816 91 L CB -0.353 41.794 42.059 0.146 0.000 0.933 91 L HN 0.479 nan 8.230 nan 0.000 0.449 92 F N 0.948 120.958 119.950 0.100 0.000 2.075 92 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 92 F C 2.271 178.069 175.800 -0.003 0.000 1.113 92 F CA 1.660 59.711 58.000 0.085 0.000 1.218 92 F CB -0.663 38.401 39.000 0.107 0.000 0.984 92 F HN -0.010 nan 8.300 nan 0.000 0.472 93 G N -0.072 108.735 108.800 0.012 0.000 2.440 93 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 93 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 93 G C 1.497 176.380 174.900 -0.028 0.000 1.154 93 G CA 0.830 45.903 45.100 -0.044 0.000 0.767 93 G HN 0.356 nan 8.290 nan 0.000 0.552 94 Q N 0.631 120.454 119.800 0.039 0.000 2.061 94 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 94 Q C 2.495 178.530 176.000 0.058 0.000 0.984 94 Q CA 0.995 56.875 55.803 0.128 0.000 0.846 94 Q CB -0.614 28.209 28.738 0.141 0.000 0.902 94 Q HN 0.475 nan 8.270 nan 0.000 0.421 95 N N 0.397 118.954 118.700 -0.239 0.000 2.166 95 N HA -0.134 4.606 4.740 0.000 0.000 0.186 95 N C 1.804 176.905 175.510 -0.682 0.000 1.019 95 N CA 1.013 53.718 53.050 -0.575 0.000 0.856 95 N CB -0.184 37.599 38.487 -1.172 0.000 0.993 95 N HN 0.280 nan 8.380 nan 0.000 0.426 96 M N -0.203 118.988 119.600 -0.682 0.000 2.067 96 M HA -0.213 4.267 4.480 0.000 0.000 0.260 96 M C 1.409 177.571 176.300 -0.230 0.000 1.069 96 M CA 1.678 56.727 55.300 -0.418 0.000 1.117 96 M CB -0.163 32.075 32.600 -0.603 0.000 1.334 96 M HN 0.033 nan 8.290 nan 0.000 0.407 97 Y N -1.194 119.059 120.300 -0.078 0.000 2.516 97 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 97 Y C 1.639 177.448 175.900 -0.152 0.000 1.131 97 Y CA 1.004 59.051 58.100 -0.089 0.000 1.281 97 Y CB -0.512 37.865 38.460 -0.139 0.000 1.013 97 Y HN 0.304 nan 8.280 nan 0.000 0.554 98 Y N -1.400 118.918 120.300 0.029 0.000 2.519 98 Y HA -0.002 4.548 4.550 0.000 0.000 0.287 98 Y C 0.275 176.052 175.900 -0.206 0.000 1.128 98 Y CA 0.429 58.463 58.100 -0.110 0.000 1.282 98 Y CB -0.168 38.154 38.460 -0.230 0.000 1.027 98 Y HN 0.057 nan 8.280 nan 0.000 0.551 99 H N -2.702 116.454 119.070 0.144 0.000 2.524 99 H HA 0.127 4.683 4.556 0.000 0.000 0.353 99 H C 0.361 175.819 175.328 0.217 0.000 1.136 99 H CA -0.880 55.272 56.048 0.174 0.000 1.193 99 H CB 0.900 30.769 29.762 0.179 0.000 1.558 99 H HN -0.075 nan 8.280 nan 0.000 0.515 100 Y N 2.520 122.947 120.300 0.211 0.000 2.128 100 Y HA -0.019 4.531 4.550 0.000 0.000 0.284 100 Y C -0.342 175.656 175.900 0.163 0.000 1.154 100 Y CA 1.440 59.631 58.100 0.152 0.000 1.149 100 Y CB -0.127 38.403 38.460 0.117 0.000 0.976 100 Y HN 0.410 nan 8.280 nan 0.000 0.505 101 L N -0.049 121.165 121.223 -0.014 0.000 2.334 101 L HA 0.712 5.052 4.340 0.000 0.000 0.273 101 L C 0.068 176.943 176.870 0.008 0.000 1.013 101 L CA -0.479 54.261 54.840 -0.166 0.000 0.816 101 L CB 2.005 43.875 42.059 -0.316 0.000 1.278 101 L HN 0.172 nan 8.230 nan 0.000 0.431 102 G N 1.287 110.037 108.800 -0.083 0.000 2.755 102 G HA2 0.657 4.617 3.960 0.000 0.000 0.297 102 G HA3 0.657 4.617 3.960 0.000 0.000 0.297 102 G C -1.810 172.854 174.900 -0.393 0.000 1.441 102 G CA -0.758 44.187 45.100 -0.259 0.000 0.964 102 G HN 0.651 nan 8.290 nan 0.000 0.540 103 R N -0.604 119.500 120.500 -0.660 0.000 2.744 103 R HA 0.893 5.233 4.340 0.000 0.000 0.279 103 R C -1.180 174.741 176.300 -0.632 0.000 0.977 103 R CA -0.992 54.608 56.100 -0.834 0.000 0.906 103 R CB 2.287 31.799 30.300 -1.314 0.000 1.197 103 R HN 0.637 nan 8.270 nan 0.000 0.463 104 S N 0.158 115.620 115.700 -0.396 0.000 2.543 104 S HA 0.625 5.095 4.470 0.000 0.000 0.274 104 S C -0.859 173.536 174.600 -0.341 0.000 1.149 104 S CA -0.330 57.666 58.200 -0.339 0.000 0.866 104 S CB 1.695 64.744 63.200 -0.252 0.000 1.111 104 S HN 0.923 nan 8.310 nan 0.000 0.457 105 G N 1.336 109.837 108.800 -0.498 0.000 2.613 105 G HA2 0.748 4.708 3.960 0.000 0.000 0.303 105 G HA3 0.748 4.708 3.960 0.000 0.000 0.303 105 G C -1.913 172.413 174.900 -0.955 0.000 1.312 105 G CA -0.448 44.361 45.100 -0.486 0.000 1.036 105 G HN 0.595 nan 8.290 nan 0.000 0.513 106 Y N -1.970 118.180 120.300 -0.250 0.000 2.544 106 Y HA 0.439 4.989 4.550 0.000 0.000 0.342 106 Y C 0.019 175.726 175.900 -0.322 0.000 1.062 106 Y CA -0.822 57.107 58.100 -0.284 0.000 1.023 106 Y CB 2.266 40.558 38.460 -0.279 0.000 1.308 106 Y HN 0.424 nan 8.280 nan 0.000 0.457 107 T N 2.916 117.408 114.554 -0.103 0.000 2.743 107 T HA 0.490 4.840 4.350 0.000 0.000 0.292 107 T C -0.673 174.061 174.700 0.057 0.000 0.972 107 T CA -0.538 61.525 62.100 -0.062 0.000 0.967 107 T CB 0.436 69.314 68.868 0.017 0.000 0.926 107 T HN 0.320 nan 8.240 nan 0.000 0.459 108 V N 4.491 124.386 119.914 -0.032 0.000 2.383 108 V HA 0.303 4.423 4.120 0.000 0.000 0.275 108 V C -0.305 175.791 176.094 0.004 0.000 1.036 108 V CA -0.676 61.594 62.300 -0.051 0.000 0.889 108 V CB 0.763 32.483 31.823 -0.172 0.000 0.985 108 V HN 0.828 nan 8.190 nan 0.000 0.459 109 H N 3.805 122.803 119.070 -0.120 0.000 2.792 109 H HA 0.575 5.131 4.556 0.000 0.000 0.298 109 H C -0.839 174.368 175.328 -0.202 0.000 1.042 109 H CA -0.368 55.578 56.048 -0.170 0.000 1.300 109 H CB 1.382 30.998 29.762 -0.242 0.000 1.431 109 H HN 0.429 nan 8.280 nan 0.000 0.496 110 V N 5.757 125.392 119.914 -0.464 0.000 2.432 110 V HA 0.249 4.369 4.120 0.000 0.000 0.275 110 V C -0.087 175.699 176.094 -0.514 0.000 1.043 110 V CA -0.444 61.600 62.300 -0.426 0.000 0.925 110 V CB 1.278 32.910 31.823 -0.318 0.000 0.985 110 V HN 0.773 nan 8.190 nan 0.000 0.466 111 Q N 3.095 122.666 119.800 -0.381 0.000 2.331 111 Q HA 0.667 5.007 4.340 0.000 0.000 0.267 111 Q C -0.832 175.060 176.000 -0.181 0.000 1.006 111 Q CA -0.288 55.343 55.803 -0.288 0.000 0.818 111 Q CB 2.161 30.775 28.738 -0.207 0.000 1.276 111 Q HN 0.781 nan 8.270 nan 0.000 0.450 112 C N 4.487 123.713 119.300 -0.123 0.000 3.140 112 C HA 0.353 4.813 4.460 0.000 0.000 0.374 112 C C -1.435 173.539 174.990 -0.026 0.000 1.055 112 C CA -0.726 58.265 59.018 -0.045 0.000 1.315 112 C CB -0.220 27.530 27.740 0.017 0.000 1.732 112 C HN 1.009 nan 8.230 nan 0.000 0.532 113 N N 3.830 122.499 118.700 -0.053 0.000 2.472 113 N HA 0.830 5.570 4.740 0.000 0.000 0.289 113 N C -0.009 175.416 175.510 -0.142 0.000 1.156 113 N CA 0.101 53.107 53.050 -0.074 0.000 0.940 113 N CB 2.398 40.842 38.487 -0.073 0.000 1.200 113 N HN 0.722 nan 8.380 nan 0.000 0.511 114 A N 0.804 123.505 122.820 -0.198 0.000 2.098 114 A HA 0.655 4.975 4.320 0.000 0.000 0.179 114 A C -0.506 176.862 177.584 -0.360 0.000 1.358 114 A CA 0.474 52.240 52.037 -0.452 0.000 1.998 114 A CB -0.115 18.556 19.000 -0.548 0.000 2.323 114 A HN 1.072 nan 8.150 nan 0.000 0.955 115 S N -1.555 114.019 115.700 -0.208 0.000 2.611 115 S HA 0.439 4.909 4.470 0.000 0.000 0.268 115 S C -0.348 174.361 174.600 0.182 0.000 1.156 115 S CA 0.046 58.293 58.200 0.078 0.000 0.817 115 S CB 1.039 64.392 63.200 0.255 0.000 1.122 115 S HN 0.439 nan 8.310 nan 0.000 0.466 116 K N -0.283 120.216 120.400 0.166 0.000 2.519 116 K HA 0.096 4.416 4.320 0.000 0.000 0.196 116 K C 0.135 176.619 176.600 -0.194 0.000 1.041 116 K CA 1.415 57.687 56.287 -0.025 0.000 0.954 116 K CB -0.448 31.977 32.500 -0.124 0.000 0.774 116 K HN 0.575 nan 8.250 nan 0.000 0.480 117 F N -1.112 118.965 119.950 0.212 0.000 2.678 117 F HA 0.151 4.678 4.527 0.000 0.000 0.305 117 F C 0.489 176.477 175.800 0.313 0.000 1.090 117 F CA -0.406 57.735 58.000 0.236 0.000 1.272 117 F CB 0.142 39.312 39.000 0.282 0.000 1.060 117 F HN -0.079 nan 8.300 nan 0.000 0.576 118 H N 0.568 119.836 119.070 0.330 0.000 2.495 118 H HA 0.535 5.091 4.556 0.000 0.000 0.350 118 H C -0.029 175.362 175.328 0.105 0.000 1.202 118 H CA -0.640 55.549 56.048 0.235 0.000 1.322 118 H CB 0.757 30.536 29.762 0.028 0.000 1.544 118 H HN 0.109 nan 8.280 nan 0.000 0.565 119 Q N 0.151 120.063 119.800 0.186 0.000 2.462 119 Q HA 0.692 5.032 4.340 0.000 0.000 0.285 119 Q C -1.025 175.028 176.000 0.089 0.000 1.035 119 Q CA -1.275 54.600 55.803 0.119 0.000 0.799 119 Q CB 3.031 31.825 28.738 0.093 0.000 1.452 119 Q HN 0.908 nan 8.270 nan 0.000 0.404 120 G N -0.433 108.464 108.800 0.161 0.000 2.350 120 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 120 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 120 G C -1.988 173.167 174.900 0.424 0.000 1.479 120 G CA -0.285 44.996 45.100 0.301 0.000 0.949 120 G HN 1.041 nan 8.290 nan 0.000 0.651 121 A N 0.469 123.565 122.820 0.460 0.000 2.402 121 A HA 0.760 5.080 4.320 0.000 0.000 0.291 121 A C -0.661 177.017 177.584 0.157 0.000 1.051 121 A CA -0.497 51.708 52.037 0.280 0.000 0.716 121 A CB 1.008 20.122 19.000 0.191 0.000 1.223 121 A HN 1.063 nan 8.150 nan 0.000 0.425 122 L N 2.699 123.926 121.223 0.006 0.000 2.264 122 L HA 0.538 4.878 4.340 0.000 0.000 0.289 122 L C 1.021 177.834 176.870 -0.094 0.000 1.044 122 L CA -0.569 54.182 54.840 -0.147 0.000 0.807 122 L CB 1.657 43.533 42.059 -0.306 0.000 1.192 122 L HN 0.837 nan 8.230 nan 0.000 0.425 123 G N 3.344 112.101 108.800 -0.071 0.000 2.358 123 G HA2 0.418 4.378 3.960 0.000 0.000 0.273 123 G HA3 0.418 4.378 3.960 0.000 0.000 0.273 123 G C -0.386 174.185 174.900 -0.549 0.000 1.215 123 G CA -0.221 44.694 45.100 -0.309 0.000 0.910 123 G HN 0.341 nan 8.290 nan 0.000 0.467 124 V N 3.730 123.224 119.914 -0.700 0.000 2.313 124 V HA 0.411 4.531 4.120 0.000 0.000 0.278 124 V C -0.779 174.956 176.094 -0.598 0.000 1.017 124 V CA -0.592 61.435 62.300 -0.455 0.000 0.823 124 V CB 0.324 31.996 31.823 -0.252 0.000 1.010 124 V HN 0.550 nan 8.190 nan 0.000 0.443 125 F N 2.820 122.779 119.950 0.015 0.000 2.458 125 F HA 0.761 5.288 4.527 -0.000 0.000 0.336 125 F C 0.514 176.328 175.800 0.023 0.000 1.114 125 F CA -0.769 57.248 58.000 0.029 0.000 0.987 125 F CB 1.778 40.772 39.000 -0.011 0.000 1.130 125 F HN 0.479 nan 8.300 nan 0.000 0.458 126 A N 3.397 126.322 122.820 0.175 0.000 2.253 126 A HA 0.704 5.024 4.320 0.000 0.000 0.316 126 A C -0.927 176.822 177.584 0.276 0.000 1.327 126 A CA -0.584 51.525 52.037 0.120 0.000 0.917 126 A CB 0.255 19.141 19.000 -0.189 0.000 1.162 126 A HN 0.567 nan 8.150 nan 0.000 0.535 127 V N 5.670 125.673 119.914 0.149 0.000 2.370 127 V HA 0.367 4.487 4.120 0.000 0.000 0.283 127 V C -2.288 173.724 176.094 -0.135 0.000 1.023 127 V CA -1.796 60.306 62.300 -0.329 0.000 0.857 127 V CB 1.509 32.911 31.823 -0.701 0.000 0.985 127 V HN 0.771 nan 8.190 nan 0.000 0.443 128 P HA 0.157 nan 4.420 nan 0.000 0.271 128 P C -0.070 177.032 177.300 -0.331 0.000 1.216 128 P CA 0.176 62.906 63.100 -0.616 0.000 0.771 128 P CB 0.382 31.731 31.700 -0.585 0.000 0.864 129 E N 0.593 120.631 120.200 -0.269 0.000 2.210 129 E HA -0.243 4.107 4.350 0.000 0.000 0.201 129 E C -0.077 176.441 176.600 -0.137 0.000 1.339 129 E CA 0.660 56.985 56.400 -0.125 0.000 0.699 129 E CB -1.757 27.894 29.700 -0.081 0.000 1.126 129 E HN 0.627 nan 8.360 nan 0.000 0.355 130 M N 1.136 120.643 119.600 -0.156 0.000 3.442 130 M HA 0.041 4.521 4.480 0.000 0.000 0.232 130 M C -0.293 175.859 176.300 -0.246 0.000 1.508 130 M CA -0.032 55.142 55.300 -0.209 0.000 1.647 130 M CB -0.168 32.318 32.600 -0.190 0.000 1.126 130 M HN 0.217 nan 8.290 nan 0.000 0.557 131 C N 4.316 123.496 119.300 -0.200 0.000 2.657 131 C HA 0.220 4.680 4.460 0.000 0.000 0.404 131 C C 0.535 175.303 174.990 -0.370 0.000 1.369 131 C CA -0.640 58.246 59.018 -0.219 0.000 1.665 131 C CB -1.381 26.288 27.740 -0.118 0.000 2.453 131 C HN 0.664 nan 8.230 nan 0.000 0.599 132 L N 3.463 124.282 121.223 -0.673 0.000 2.360 132 L HA 0.609 4.949 4.340 0.000 0.000 0.271 132 L C 0.765 177.304 176.870 -0.551 0.000 1.057 132 L CA -0.350 53.953 54.840 -0.895 0.000 0.803 132 L CB 0.708 41.700 42.059 -1.779 0.000 1.207 132 L HN 0.719 nan 8.230 nan 0.000 0.445 133 A N 1.023 123.646 122.820 -0.328 0.000 2.371 133 A HA 0.579 4.899 4.320 0.000 0.000 0.257 133 A C 0.387 178.062 177.584 0.152 0.000 1.089 133 A CA 0.082 52.071 52.037 -0.079 0.000 0.794 133 A CB 0.444 19.369 19.000 -0.125 0.000 1.029 133 A HN 0.796 nan 8.150 nan 0.000 0.488 134 G N 0.042 108.976 108.800 0.224 0.000 2.528 134 G HA2 0.403 4.363 3.960 0.000 0.000 0.289 134 G HA3 0.403 4.363 3.960 0.000 0.000 0.289 134 G C 0.258 175.344 174.900 0.309 0.000 1.192 134 G CA 0.281 45.552 45.100 0.285 0.000 0.921 134 G HN 0.786 nan 8.290 nan 0.000 0.512 135 D N -1.595 118.959 120.400 0.256 0.000 2.363 135 D HA 0.005 4.645 4.640 0.000 0.000 0.226 135 D C 0.889 177.318 176.300 0.216 0.000 1.020 135 D CA 0.090 54.228 54.000 0.231 0.000 0.892 135 D CB 0.218 41.068 40.800 0.083 0.000 0.900 135 D HN 0.163 nan 8.370 nan 0.000 0.531 136 S N -0.538 115.315 115.700 0.255 0.000 2.475 136 S HA 0.354 4.824 4.470 0.000 0.000 0.298 136 S C 0.024 174.757 174.600 0.221 0.000 1.119 136 S CA -0.818 57.508 58.200 0.210 0.000 1.085 136 S CB 0.696 64.017 63.200 0.202 0.000 1.028 136 S HN 0.156 nan 8.310 nan 0.000 0.489 137 N N 1.808 120.617 118.700 0.181 0.000 2.234 137 N HA 0.074 4.814 4.740 0.000 0.000 0.227 137 N C 0.886 176.438 175.510 0.070 0.000 1.151 137 N CA 0.256 53.389 53.050 0.138 0.000 0.865 137 N CB 0.613 39.202 38.487 0.169 0.000 1.066 137 N HN 0.751 nan 8.380 nan 0.000 0.515 138 T N -3.502 111.082 114.554 0.050 0.000 3.000 138 T HA 0.117 4.467 4.350 0.000 0.000 0.248 138 T C 0.573 175.243 174.700 -0.050 0.000 1.034 138 T CA 0.351 62.453 62.100 0.003 0.000 1.060 138 T CB 0.504 69.371 68.868 -0.001 0.000 0.983 138 T HN -0.216 nan 8.240 nan 0.000 0.482 139 T N 2.874 117.390 114.554 -0.063 0.000 3.011 139 T HA 0.533 4.883 4.350 0.000 0.000 0.303 139 T C -0.419 174.251 174.700 -0.049 0.000 0.997 139 T CA -0.729 61.268 62.100 -0.172 0.000 1.007 139 T CB 1.752 70.277 68.868 -0.571 0.000 1.017 139 T HN 0.513 nan 8.240 nan 0.000 0.443 140 T N 0.752 115.291 114.554 -0.026 0.000 2.882 140 T HA 0.539 4.889 4.350 0.000 0.000 0.287 140 T C 0.972 175.713 174.700 0.069 0.000 1.014 140 T CA -0.854 61.267 62.100 0.035 0.000 1.049 140 T CB 0.267 69.144 68.868 0.014 0.000 1.001 140 T HN 0.790 nan 8.240 nan 0.000 0.525 141 M N -0.398 119.265 119.600 0.105 0.000 2.576 141 M HA -0.193 4.287 4.480 0.000 0.000 0.200 141 M C -0.313 176.104 176.300 0.194 0.000 0.487 141 M CA 0.442 55.815 55.300 0.122 0.000 0.553 141 M CB -1.752 30.896 32.600 0.080 0.000 2.042 141 M HN 0.804 nan 8.290 nan 0.000 0.758 142 Y N 0.141 120.451 120.300 0.017 0.000 2.457 142 Y HA 0.217 4.767 4.550 -0.000 0.000 0.263 142 Y C 0.924 176.801 175.900 -0.037 0.000 1.164 142 Y CA 0.453 58.553 58.100 -0.001 0.000 1.274 142 Y CB 0.504 38.968 38.460 0.007 0.000 1.097 142 Y HN 0.130 nan 8.280 nan 0.000 0.523 143 T N 1.772 116.298 114.554 -0.047 0.000 2.867 143 T HA 0.101 4.451 4.350 0.000 0.000 0.297 143 T C 0.519 175.065 174.700 -0.257 0.000 0.989 143 T CA 0.328 62.258 62.100 -0.283 0.000 1.159 143 T CB 0.170 68.669 68.868 -0.614 0.000 0.928 143 T HN 0.421 nan 8.240 nan 0.000 0.538 144 S N 3.515 119.048 115.700 -0.278 0.000 2.584 144 S HA 0.075 4.545 4.470 0.000 0.000 0.270 144 S C 1.094 175.648 174.600 -0.076 0.000 1.346 144 S CA -0.731 57.375 58.200 -0.157 0.000 1.018 144 S CB 0.211 63.322 63.200 -0.149 0.000 0.899 144 S HN 0.692 nan 8.310 nan 0.000 0.542 145 Y N 2.254 122.502 120.300 -0.086 0.000 2.151 145 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 145 Y C 2.392 178.277 175.900 -0.025 0.000 1.166 145 Y CA 2.406 60.487 58.100 -0.031 0.000 1.163 145 Y CB -0.530 37.932 38.460 0.004 0.000 0.974 145 Y HN 0.750 nan 8.280 nan 0.000 0.511 146 Q N 0.268 120.140 119.800 0.121 0.000 2.084 146 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 146 Q C 1.878 177.841 176.000 -0.062 0.000 0.978 146 Q CA 1.893 57.723 55.803 0.046 0.000 0.844 146 Q CB -0.363 28.405 28.738 0.049 0.000 0.898 146 Q HN 0.474 nan 8.270 nan 0.000 0.426 147 N N -0.337 118.292 118.700 -0.118 0.000 2.354 147 N HA 0.020 4.760 4.740 0.000 0.000 0.179 147 N C 1.339 176.737 175.510 -0.188 0.000 1.021 147 N CA 1.044 54.002 53.050 -0.153 0.000 0.887 147 N CB -0.099 38.253 38.487 -0.225 0.000 0.974 147 N HN 0.267 nan 8.380 nan 0.000 0.437 148 A N 0.696 123.343 122.820 -0.288 0.000 2.014 148 A HA 0.004 4.324 4.320 0.000 0.000 0.218 148 A C 0.745 178.386 177.584 0.094 0.000 1.163 148 A CA 0.778 52.711 52.037 -0.173 0.000 0.652 148 A CB -0.016 18.875 19.000 -0.181 0.000 0.808 148 A HN 0.148 nan 8.150 nan 0.000 0.449 149 N N 0.285 118.936 118.700 -0.082 0.000 2.898 149 N HA 0.232 4.972 4.740 0.000 0.000 0.245 149 N C -2.485 173.022 175.510 -0.004 0.000 1.185 149 N CA -1.129 51.883 53.050 -0.062 0.000 0.879 149 N CB 1.202 39.494 38.487 -0.326 0.000 1.157 149 N HN 0.173 nan 8.380 nan 0.000 0.503 150 P HA 0.034 nan 4.420 nan 0.000 0.237 150 P C 1.064 178.368 177.300 0.007 0.000 1.178 150 P CA 0.610 63.688 63.100 -0.038 0.000 0.766 150 P CB 0.453 32.041 31.700 -0.187 0.000 0.876 151 G N 2.133 110.971 108.800 0.063 0.000 2.564 151 G HA2 -0.353 3.607 3.960 0.000 0.000 0.273 151 G HA3 -0.353 3.607 3.960 0.000 0.000 0.273 151 G C 1.024 176.011 174.900 0.145 0.000 1.242 151 G CA 0.583 45.746 45.100 0.105 0.000 0.951 151 G HN 0.401 nan 8.290 nan 0.000 0.564 152 E N 1.036 121.322 120.200 0.143 0.000 2.268 152 E HA -0.135 4.215 4.350 0.000 0.000 0.195 152 E C 2.192 178.967 176.600 0.293 0.000 0.995 152 E CA 1.667 58.184 56.400 0.195 0.000 0.836 152 E CB -0.293 29.470 29.700 0.106 0.000 0.763 152 E HN 0.797 nan 8.360 nan 0.000 0.491 153 K N 0.846 121.332 120.400 0.143 0.000 2.283 153 K HA 0.054 4.374 4.320 0.000 0.000 0.202 153 K C 1.185 177.722 176.600 -0.105 0.000 1.048 153 K CA 0.711 57.045 56.287 0.077 0.000 0.948 153 K CB -0.403 32.089 32.500 -0.014 0.000 0.742 153 K HN 0.216 nan 8.250 nan 0.000 0.458 154 G N 0.272 108.891 108.800 -0.300 0.000 2.697 154 G HA2 -0.096 3.864 3.960 0.000 0.000 0.240 154 G HA3 -0.096 3.864 3.960 0.000 0.000 0.240 154 G C 0.040 174.245 174.900 -1.158 0.000 1.346 154 G CA -0.523 43.956 45.100 -1.035 0.000 0.887 154 G HN 0.694 nan 8.290 nan 0.000 0.569 155 G N -2.051 105.569 108.800 -1.968 0.000 3.140 155 G HA2 1.076 5.036 3.960 0.000 0.000 0.271 155 G HA3 1.076 5.036 3.960 0.000 0.000 0.271 155 G C -0.132 173.956 174.900 -1.352 0.000 1.370 155 G CA 0.942 44.963 45.100 -1.799 0.000 1.014 155 G HN 2.044 nan 8.290 nan 0.000 0.541 156 T N -2.471 111.677 114.554 -0.676 0.000 2.901 156 T HA 0.713 5.063 4.350 0.000 0.000 0.293 156 T C -0.973 173.656 174.700 -0.118 0.000 1.084 156 T CA -0.681 61.201 62.100 -0.363 0.000 1.008 156 T CB 1.719 70.412 68.868 -0.292 0.000 1.170 156 T HN 0.208 nan 8.240 nan 0.000 0.509 157 F N 0.627 120.560 119.950 -0.028 0.000 2.380 157 F HA 0.670 5.197 4.527 -0.000 0.000 0.321 157 F C 1.233 177.008 175.800 -0.043 0.000 1.103 157 F CA -0.337 57.669 58.000 0.009 0.000 1.067 157 F CB 1.874 40.854 39.000 -0.033 0.000 1.265 157 F HN 0.757 nan 8.300 nan 0.000 0.517 158 T N -0.394 114.288 114.554 0.214 0.000 2.907 158 T HA 0.488 4.838 4.350 0.000 0.000 0.292 158 T C 0.747 175.534 174.700 0.145 0.000 1.043 158 T CA -0.300 61.877 62.100 0.129 0.000 1.003 158 T CB 1.446 70.374 68.868 0.100 0.000 1.084 158 T HN 0.710 nan 8.240 nan 0.000 0.483 159 G N 1.598 110.472 108.800 0.124 0.000 2.920 159 G HA2 0.248 4.208 3.960 0.000 0.000 0.208 159 G HA3 0.248 4.208 3.960 0.000 0.000 0.208 159 G C 0.271 175.288 174.900 0.194 0.000 1.159 159 G CA 0.151 45.349 45.100 0.165 0.000 0.784 159 G HN 0.694 nan 8.290 nan 0.000 0.535 160 T N 0.413 115.061 114.554 0.157 0.000 2.879 160 T HA 0.361 4.711 4.350 0.000 0.000 0.290 160 T C -1.453 173.359 174.700 0.187 0.000 0.993 160 T CA -0.600 61.598 62.100 0.163 0.000 0.975 160 T CB 1.887 70.812 68.868 0.097 0.000 0.981 160 T HN 0.059 nan 8.240 nan 0.000 0.439 161 F N 3.722 123.707 119.950 0.059 0.000 2.467 161 F HA 0.510 5.037 4.527 0.000 0.000 0.362 161 F C 0.524 176.346 175.800 0.037 0.000 1.090 161 F CA -0.235 57.787 58.000 0.037 0.000 1.202 161 F CB 0.699 39.714 39.000 0.026 0.000 1.113 161 F HN 0.441 nan 8.300 nan 0.000 0.541 162 T N 8.116 122.248 114.554 -0.703 0.000 2.906 162 T HA 0.491 4.841 4.350 0.000 0.000 0.302 162 T C -2.940 171.266 174.700 -0.824 0.000 1.002 162 T CA -2.019 59.694 62.100 -0.645 0.000 0.988 162 T CB 0.765 69.483 68.868 -0.252 0.000 0.972 162 T HN 0.387 nan 8.240 nan 0.000 0.447 163 P HA 0.236 nan 4.420 nan 0.000 0.271 163 P C -0.512 176.666 177.300 -0.203 0.000 1.216 163 P CA -0.227 62.594 63.100 -0.465 0.000 0.771 163 P CB 0.438 32.024 31.700 -0.189 0.000 0.864 164 D N 2.133 122.469 120.400 -0.106 0.000 2.363 164 D HA -0.003 4.637 4.640 0.000 0.000 0.263 164 D C 0.434 176.725 176.300 -0.015 0.000 1.258 164 D CA 0.384 54.358 54.000 -0.044 0.000 0.907 164 D CB -0.374 40.425 40.800 -0.001 0.000 1.107 164 D HN 0.205 nan 8.370 nan 0.000 0.495 165 N N 2.787 121.473 118.700 -0.023 0.000 2.336 165 N HA -0.039 4.701 4.740 0.000 0.000 0.189 165 N C -0.134 175.379 175.510 0.004 0.000 1.113 165 N CA -0.265 52.781 53.050 -0.007 0.000 0.858 165 N CB 0.138 38.617 38.487 -0.014 0.000 0.970 165 N HN 0.258 nan 8.380 nan 0.000 0.471 166 N N 1.764 120.468 118.700 0.007 0.000 2.402 166 N HA 0.049 4.789 4.740 0.000 0.000 0.252 166 N C 0.284 175.812 175.510 0.030 0.000 1.118 166 N CA 0.327 53.385 53.050 0.013 0.000 0.945 166 N CB 0.718 39.210 38.487 0.008 0.000 1.147 166 N HN 0.227 nan 8.380 nan 0.000 0.495 167 Q N 1.401 121.218 119.800 0.028 0.000 2.424 167 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 167 Q C 0.767 176.792 176.000 0.042 0.000 0.933 167 Q CA 0.680 56.506 55.803 0.039 0.000 0.929 167 Q CB 0.514 29.267 28.738 0.024 0.000 1.037 167 Q HN 0.567 nan 8.270 nan 0.000 0.511 168 T N 0.125 114.698 114.554 0.031 0.000 2.894 168 T HA 0.011 4.361 4.350 0.000 0.000 0.258 168 T C 0.632 175.350 174.700 0.031 0.000 1.043 168 T CA 0.666 62.782 62.100 0.027 0.000 1.141 168 T CB 0.262 69.140 68.868 0.016 0.000 0.873 168 T HN 0.025 nan 8.240 nan 0.000 0.449 169 S N 2.427 118.143 115.700 0.026 0.000 2.158 169 S HA 0.373 4.843 4.470 0.000 0.000 0.160 169 S C -2.924 171.686 174.600 0.018 0.000 1.693 169 S CA -1.205 57.006 58.200 0.018 0.000 1.251 169 S CB 1.148 64.351 63.200 0.005 0.000 1.153 169 S HN 0.184 nan 8.310 nan 0.000 0.439 170 P HA 0.159 nan 4.420 nan 0.000 0.265 170 P C 0.861 178.145 177.300 -0.027 0.000 1.193 170 P CA -0.056 63.070 63.100 0.043 0.000 0.765 170 P CB 0.599 32.390 31.700 0.152 0.000 0.823 171 A N 4.395 127.197 122.820 -0.029 0.000 1.972 171 A HA -0.192 4.128 4.320 0.000 0.000 0.219 171 A C 1.137 178.654 177.584 -0.112 0.000 1.169 171 A CA 0.892 52.894 52.037 -0.058 0.000 0.635 171 A CB -0.903 18.073 19.000 -0.040 0.000 0.810 171 A HN 0.622 nan 8.150 nan 0.000 0.446 172 R N -1.260 119.153 120.500 -0.145 0.000 3.516 172 R HA -0.198 4.142 4.340 0.000 0.000 0.271 172 R C -0.189 175.973 176.300 -0.230 0.000 1.098 172 R CA 1.171 57.113 56.100 -0.264 0.000 0.732 172 R CB -1.650 28.379 30.300 -0.451 0.000 1.152 172 R HN 0.899 nan 8.270 nan 0.000 0.455 173 R N -1.142 119.270 120.500 -0.146 0.000 2.923 173 R HA 0.540 4.880 4.340 0.000 0.000 0.252 173 R C -0.325 175.927 176.300 -0.081 0.000 1.130 173 R CA -0.997 54.999 56.100 -0.174 0.000 1.043 173 R CB 0.565 30.815 30.300 -0.083 0.000 1.205 173 R HN -0.176 nan 8.270 nan 0.000 0.495 174 F N -0.314 119.645 119.950 0.015 0.000 2.444 174 F HA 0.276 4.803 4.527 0.000 0.000 0.331 174 F C 0.650 176.465 175.800 0.025 0.000 1.167 174 F CA -1.037 56.955 58.000 -0.015 0.000 1.262 174 F CB 0.912 39.843 39.000 -0.116 0.000 1.196 174 F HN 0.471 nan 8.300 nan 0.000 0.583 175 C N 4.654 124.120 119.300 0.277 0.000 3.328 175 C HA 0.462 4.922 4.460 0.000 0.000 0.230 175 C C -2.705 172.380 174.990 0.159 0.000 1.232 175 C CA -1.843 57.310 59.018 0.225 0.000 1.431 175 C CB -0.954 26.977 27.740 0.317 0.000 1.818 175 C HN 0.443 nan 8.230 nan 0.000 0.484 176 P HA 0.232 nan 4.420 nan 0.000 0.284 176 P C -0.285 177.087 177.300 0.120 0.000 1.343 176 P CA 0.157 63.203 63.100 -0.090 0.000 0.826 176 P CB 0.844 32.243 31.700 -0.500 0.000 0.956 177 V N 4.471 124.430 119.914 0.075 0.000 2.455 177 V HA -0.006 4.114 4.120 0.000 0.000 0.273 177 V C 1.552 177.651 176.094 0.007 0.000 1.045 177 V CA 0.064 62.388 62.300 0.041 0.000 0.976 177 V CB 0.479 32.223 31.823 -0.131 0.000 0.993 177 V HN 0.561 nan 8.190 nan 0.000 0.475 178 D N 5.040 125.487 120.400 0.077 0.000 2.127 178 D HA -0.331 4.309 4.640 0.000 0.000 0.190 178 D C 1.625 177.830 176.300 -0.159 0.000 1.000 178 D CA 2.400 56.334 54.000 -0.110 0.000 0.839 178 D CB -0.686 40.083 40.800 -0.052 0.000 0.955 178 D HN 0.762 nan 8.370 nan 0.000 0.446 179 Y N -0.232 120.029 120.300 -0.066 0.000 2.574 179 Y HA 0.241 4.791 4.550 0.000 0.000 0.294 179 Y C 1.576 177.434 175.900 -0.070 0.000 1.142 179 Y CA 0.189 58.249 58.100 -0.068 0.000 1.314 179 Y CB -0.550 37.892 38.460 -0.030 0.000 0.991 179 Y HN 0.006 nan 8.280 nan 0.000 0.555 180 L N 1.154 122.049 121.223 -0.548 0.000 2.872 180 L HA 0.203 4.543 4.340 0.000 0.000 0.245 180 L C 0.594 177.329 176.870 -0.225 0.000 1.211 180 L CA -0.440 54.170 54.840 -0.384 0.000 1.013 180 L CB 0.106 41.866 42.059 -0.498 0.000 1.326 180 L HN 0.276 nan 8.230 nan 0.000 0.525 181 L N 1.854 122.950 121.223 -0.211 0.000 3.970 181 L HA -0.292 4.048 4.340 0.000 0.000 0.425 181 L C 1.169 178.058 176.870 0.031 0.000 1.162 181 L CA 1.057 55.792 54.840 -0.174 0.000 0.968 181 L CB -1.537 40.414 42.059 -0.180 0.000 1.896 181 L HN 0.610 nan 8.230 nan 0.000 1.006 182 G N -0.222 108.632 108.800 0.091 0.000 2.186 182 G HA2 -0.414 3.546 3.960 0.000 0.000 0.266 182 G HA3 -0.414 3.546 3.960 0.000 0.000 0.266 182 G C 0.546 175.338 174.900 -0.179 0.000 0.982 182 G CA 1.007 46.112 45.100 0.008 0.000 0.670 182 G HN 1.425 nan 8.290 nan 0.000 0.533 183 N N -1.506 117.098 118.700 -0.159 0.000 2.232 183 N HA 0.428 5.168 4.740 0.000 0.000 0.240 183 N C 1.245 176.670 175.510 -0.142 0.000 1.307 183 N CA 0.727 53.675 53.050 -0.170 0.000 0.859 183 N CB -0.035 38.357 38.487 -0.158 0.000 1.260 183 N HN 1.507 nan 8.380 nan 0.000 0.501 184 G N -0.091 108.614 108.800 -0.159 0.000 2.141 184 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 184 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 184 G C -0.023 174.814 174.900 -0.106 0.000 0.982 184 G CA 0.561 45.575 45.100 -0.144 0.000 0.662 184 G HN 0.975 nan 8.290 nan 0.000 0.527 185 T N -1.709 112.785 114.554 -0.100 0.000 2.924 185 T HA 0.740 5.090 4.350 0.000 0.000 0.291 185 T C 0.173 174.827 174.700 -0.076 0.000 1.045 185 T CA -1.006 61.052 62.100 -0.070 0.000 1.015 185 T CB 2.227 71.068 68.868 -0.045 0.000 1.103 185 T HN 0.524 nan 8.240 nan 0.000 0.496 186 L N 3.045 124.240 121.223 -0.046 0.000 2.367 186 L HA 0.251 4.591 4.340 0.000 0.000 0.275 186 L C 1.803 178.638 176.870 -0.059 0.000 1.129 186 L CA -0.649 54.177 54.840 -0.024 0.000 0.839 186 L CB 0.820 42.891 42.059 0.020 0.000 1.133 186 L HN 0.738 nan 8.230 nan 0.000 0.453 187 L N 3.709 124.888 121.223 -0.073 0.000 2.081 187 L HA -0.149 4.191 4.340 0.000 0.000 0.212 187 L C 2.187 179.000 176.870 -0.094 0.000 1.080 187 L CA 2.186 56.930 54.840 -0.160 0.000 0.754 187 L CB -0.389 41.586 42.059 -0.140 0.000 0.893 187 L HN 0.831 nan 8.230 nan 0.000 0.433 188 G N -0.785 108.046 108.800 0.051 0.000 2.499 188 G HA2 -0.293 3.667 3.960 0.000 0.000 0.221 188 G HA3 -0.293 3.667 3.960 0.000 0.000 0.221 188 G C 1.247 176.282 174.900 0.226 0.000 1.109 188 G CA 0.955 46.165 45.100 0.183 0.000 0.749 188 G HN 0.497 nan 8.290 nan 0.000 0.568 189 N N 0.476 119.212 118.700 0.059 0.000 2.336 189 N HA 0.137 4.877 4.740 0.000 0.000 0.189 189 N C 2.160 177.609 175.510 -0.102 0.000 1.113 189 N CA 0.612 53.675 53.050 0.021 0.000 0.858 189 N CB 0.150 38.611 38.487 -0.043 0.000 0.970 189 N HN 0.282 nan 8.380 nan 0.000 0.471 190 A N 0.193 122.839 122.820 -0.290 0.000 2.125 190 A HA -0.070 4.250 4.320 0.000 0.000 0.219 190 A C 1.403 178.765 177.584 -0.371 0.000 1.156 190 A CA 0.681 52.416 52.037 -0.504 0.000 0.671 190 A CB -0.876 17.344 19.000 -1.301 0.000 0.794 190 A HN 0.177 nan 8.150 nan 0.000 0.459 191 F N -0.073 119.826 119.950 -0.085 0.000 2.494 191 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 191 F C 2.217 178.055 175.800 0.064 0.000 1.106 191 F CA 1.207 59.118 58.000 -0.148 0.000 1.452 191 F CB -0.494 38.378 39.000 -0.214 0.000 1.085 191 F HN 0.200 nan 8.300 nan 0.000 0.569 192 V N -3.323 116.615 119.914 0.041 0.000 2.970 192 V HA -0.070 4.050 4.120 0.000 0.000 0.260 192 V C 0.787 176.881 176.094 0.001 0.000 1.100 192 V CA 0.415 62.704 62.300 -0.018 0.000 1.122 192 V CB -1.206 30.496 31.823 -0.202 0.000 0.721 192 V HN -0.061 nan 8.190 nan 0.000 0.483 193 F N 1.783 121.868 119.950 0.225 0.000 2.389 193 F HA 0.574 5.101 4.527 -0.000 0.000 0.337 193 F C -1.981 173.996 175.800 0.296 0.000 1.112 193 F CA -3.235 54.913 58.000 0.248 0.000 1.192 193 F CB -0.307 38.825 39.000 0.220 0.000 1.185 193 F HN -0.049 nan 8.300 nan 0.000 0.552 194 P HA 0.008 nan 4.420 nan 0.000 0.260 194 P C -0.779 176.607 177.300 0.143 0.000 1.185 194 P CA 0.797 63.936 63.100 0.065 0.000 0.763 194 P CB -0.051 31.544 31.700 -0.176 0.000 0.776 195 H N 1.282 120.363 119.070 0.017 0.000 2.990 195 H HA 0.563 5.119 4.556 0.000 0.000 0.336 195 H C -1.251 174.013 175.328 -0.107 0.000 1.306 195 H CA -0.928 55.062 56.048 -0.096 0.000 1.118 195 H CB 1.482 31.156 29.762 -0.146 0.000 1.856 195 H HN 0.349 nan 8.280 nan 0.000 0.538 196 Q N 0.559 120.289 119.800 -0.117 0.000 2.495 196 Q HA 0.550 4.890 4.340 0.000 0.000 0.287 196 Q C -0.839 175.137 176.000 -0.039 0.000 1.078 196 Q CA -1.044 54.718 55.803 -0.067 0.000 0.793 196 Q CB 3.555 32.232 28.738 -0.102 0.000 1.459 196 Q HN 0.527 nan 8.270 nan 0.000 0.422 197 I N 1.722 122.308 120.570 0.026 0.000 2.406 197 I HA 0.374 4.544 4.170 0.000 0.000 0.290 197 I C -0.421 175.694 176.117 -0.004 0.000 0.999 197 I CA -0.654 60.654 61.300 0.015 0.000 1.124 197 I CB 1.572 39.639 38.000 0.112 0.000 1.289 197 I HN 0.417 nan 8.210 nan 0.000 0.441 198 I N 5.623 126.177 120.570 -0.026 0.000 2.269 198 I HA 0.121 4.291 4.170 0.000 0.000 0.293 198 I C -0.027 176.132 176.117 0.070 0.000 1.106 198 I CA -0.104 61.195 61.300 -0.000 0.000 1.248 198 I CB 0.053 38.032 38.000 -0.035 0.000 1.444 198 I HN 0.504 nan 8.210 nan 0.000 0.497 199 N N 6.509 125.254 118.700 0.076 0.000 2.439 199 N HA 0.262 5.002 4.740 0.000 0.000 0.249 199 N C 0.797 176.367 175.510 0.099 0.000 1.003 199 N CA -0.290 52.825 53.050 0.108 0.000 0.942 199 N CB 1.163 39.700 38.487 0.083 0.000 1.115 199 N HN 0.495 nan 8.380 nan 0.000 0.505 200 L N 3.143 124.448 121.223 0.137 0.000 2.129 200 L HA -0.237 4.103 4.340 0.000 0.000 0.212 200 L C 2.341 179.247 176.870 0.060 0.000 1.087 200 L CA 1.300 56.201 54.840 0.100 0.000 0.757 200 L CB -0.316 41.811 42.059 0.114 0.000 0.896 200 L HN 0.649 nan 8.230 nan 0.000 0.434 201 R N -0.842 119.692 120.500 0.057 0.000 2.148 201 R HA -0.093 4.247 4.340 0.000 0.000 0.227 201 R C 1.701 178.013 176.300 0.019 0.000 1.103 201 R CA 1.723 57.840 56.100 0.028 0.000 0.983 201 R CB -0.771 29.540 30.300 0.020 0.000 0.874 201 R HN 0.192 nan 8.270 nan 0.000 0.451 202 T N 0.450 115.021 114.554 0.027 0.000 3.004 202 T HA 0.052 4.402 4.350 0.000 0.000 0.243 202 T C 0.322 175.031 174.700 0.016 0.000 1.020 202 T CA 0.655 62.767 62.100 0.020 0.000 1.145 202 T CB -0.027 68.855 68.868 0.024 0.000 0.876 202 T HN 0.464 nan 8.240 nan 0.000 0.449 203 N N 1.657 120.368 118.700 0.018 0.000 2.416 203 N HA 0.226 4.966 4.740 0.000 0.000 0.276 203 N C -1.173 174.338 175.510 0.002 0.000 1.261 203 N CA -0.725 52.329 53.050 0.007 0.000 0.790 203 N CB 1.048 39.536 38.487 0.002 0.000 1.554 203 N HN 0.126 nan 8.380 nan 0.000 0.481 204 N N -1.421 117.270 118.700 -0.016 0.000 2.204 204 N HA 0.215 4.955 4.740 0.000 0.000 0.219 204 N C -0.385 175.077 175.510 -0.080 0.000 1.151 204 N CA -0.350 52.681 53.050 -0.032 0.000 0.867 204 N CB -0.451 38.017 38.487 -0.032 0.000 1.043 204 N HN 0.793 nan 8.380 nan 0.000 0.516 205 C N -2.700 116.541 119.300 -0.099 0.000 3.311 205 C HA 0.960 5.420 4.460 0.000 0.000 0.325 205 C C -1.191 173.689 174.990 -0.183 0.000 1.352 205 C CA -1.204 57.686 59.018 -0.214 0.000 1.308 205 C CB 1.236 28.807 27.740 -0.282 0.000 1.619 205 C HN 0.372 nan 8.230 nan 0.000 0.469 206 A N 0.829 123.486 122.820 -0.272 0.000 2.371 206 A HA 0.906 5.226 4.320 0.000 0.000 0.311 206 A C -0.450 177.045 177.584 -0.148 0.000 1.068 206 A CA -0.210 51.720 52.037 -0.178 0.000 0.744 206 A CB 1.334 20.225 19.000 -0.183 0.000 1.239 206 A HN 1.105 nan 8.150 nan 0.000 0.435 207 T N 2.714 117.241 114.554 -0.045 0.000 2.847 207 T HA 0.545 4.895 4.350 0.000 0.000 0.291 207 T C -1.113 173.552 174.700 -0.058 0.000 0.998 207 T CA -0.143 61.971 62.100 0.024 0.000 0.967 207 T CB 0.537 69.475 68.868 0.117 0.000 0.954 207 T HN 0.358 nan 8.240 nan 0.000 0.441 208 L N 3.635 124.795 121.223 -0.105 0.000 2.349 208 L HA 0.532 4.872 4.340 0.000 0.000 0.278 208 L C -0.257 176.474 176.870 -0.232 0.000 0.996 208 L CA -0.666 54.065 54.840 -0.181 0.000 0.825 208 L CB 1.873 43.794 42.059 -0.231 0.000 1.243 208 L HN 0.406 nan 8.230 nan 0.000 0.412 209 V N 5.240 124.988 119.914 -0.277 0.000 2.368 209 V HA 0.353 4.473 4.120 0.000 0.000 0.266 209 V C 0.107 175.940 176.094 -0.434 0.000 1.045 209 V CA -0.397 61.654 62.300 -0.415 0.000 0.899 209 V CB 0.895 32.343 31.823 -0.625 0.000 1.006 209 V HN 0.467 nan 8.190 nan 0.000 0.470 210 L N 8.410 129.364 121.223 -0.448 0.000 2.272 210 L HA 0.501 4.841 4.340 0.000 0.000 0.289 210 L C -2.276 174.473 176.870 -0.203 0.000 1.032 210 L CA -1.885 52.664 54.840 -0.484 0.000 0.810 210 L CB 1.714 43.180 42.059 -0.988 0.000 1.205 210 L HN 0.382 nan 8.230 nan 0.000 0.422 211 P HA -0.021 nan 4.420 nan 0.000 0.274 211 P C -0.953 176.570 177.300 0.370 0.000 1.246 211 P CA -0.321 62.861 63.100 0.138 0.000 0.795 211 P CB 0.436 32.260 31.700 0.207 0.000 1.006 212 Y N 1.338 121.712 120.300 0.123 0.000 2.544 212 Y HA 0.252 4.802 4.550 -0.000 0.000 0.330 212 Y C -0.572 175.417 175.900 0.149 0.000 1.136 212 Y CA 0.410 58.602 58.100 0.154 0.000 1.417 212 Y CB 0.098 38.557 38.460 -0.001 0.000 1.229 212 Y HN 0.009 nan 8.280 nan 0.000 0.532 213 V N 7.426 127.076 119.914 -0.440 0.000 2.540 213 V HA 0.481 4.601 4.120 0.000 0.000 0.302 213 V C -0.605 175.046 176.094 -0.738 0.000 1.035 213 V CA -0.782 61.230 62.300 -0.481 0.000 0.873 213 V CB 1.636 33.181 31.823 -0.462 0.000 0.992 213 V HN 0.899 nan 8.190 nan 0.000 0.428 214 N N 1.389 119.806 118.700 -0.471 0.000 3.322 214 N HA 0.134 4.874 4.740 0.000 0.000 0.233 214 N C 0.383 175.823 175.510 -0.117 0.000 1.399 214 N CA 0.187 53.056 53.050 -0.302 0.000 0.894 214 N CB 1.930 40.213 38.487 -0.341 0.000 1.440 214 N HN 0.512 nan 8.380 nan 0.000 0.503 215 S N -0.188 115.485 115.700 -0.045 0.000 2.631 215 S HA 0.365 4.835 4.470 0.000 0.000 0.217 215 S C 0.401 175.011 174.600 0.017 0.000 0.958 215 S CA -0.050 58.138 58.200 -0.021 0.000 0.920 215 S CB -0.452 62.734 63.200 -0.023 0.000 0.776 215 S HN 0.358 nan 8.310 nan 0.000 0.517 216 L N -0.038 121.218 121.223 0.054 0.000 2.371 216 L HA 0.456 4.796 4.340 0.000 0.000 0.262 216 L C 0.887 177.853 176.870 0.159 0.000 1.006 216 L CA -0.708 54.186 54.840 0.090 0.000 0.818 216 L CB 1.978 44.097 42.059 0.100 0.000 1.354 216 L HN -0.048 nan 8.230 nan 0.000 0.415 217 S N 0.960 116.731 115.700 0.118 0.000 2.402 217 S HA 0.138 4.608 4.470 0.000 0.000 0.229 217 S C 0.338 174.983 174.600 0.075 0.000 1.021 217 S CA 1.003 59.274 58.200 0.118 0.000 0.974 217 S CB 0.114 63.339 63.200 0.042 0.000 0.800 217 S HN 0.449 nan 8.310 nan 0.000 0.484 218 I N -0.178 120.417 120.570 0.042 0.000 2.918 218 I HA 0.407 4.577 4.170 0.000 0.000 0.301 218 I C -2.048 174.076 176.117 0.012 0.000 1.312 218 I CA -0.583 60.682 61.300 -0.059 0.000 1.007 218 I CB 2.406 40.309 38.000 -0.161 0.000 1.281 218 I HN -0.058 nan 8.210 nan 0.000 0.440 219 D N 1.869 122.276 120.400 0.012 0.000 2.692 219 D HA 0.245 4.885 4.640 0.000 0.000 0.303 219 D C -1.379 174.918 176.300 -0.005 0.000 1.278 219 D CA -0.185 53.839 54.000 0.040 0.000 0.852 219 D CB 2.382 43.314 40.800 0.221 0.000 1.375 219 D HN 0.296 nan 8.370 nan 0.000 0.453 220 S N 0.912 116.640 115.700 0.048 0.000 2.429 220 S HA 0.129 4.599 4.470 0.000 0.000 0.292 220 S C 1.692 176.389 174.600 0.162 0.000 1.183 220 S CA -0.168 58.094 58.200 0.104 0.000 1.088 220 S CB -0.224 63.089 63.200 0.188 0.000 1.018 220 S HN 0.379 nan 8.310 nan 0.000 0.511 221 M N 4.289 123.966 119.600 0.128 0.000 2.213 221 M HA -0.074 4.406 4.480 0.000 0.000 0.263 221 M C 1.846 178.228 176.300 0.136 0.000 1.062 221 M CA 1.180 56.558 55.300 0.131 0.000 1.105 221 M CB -0.307 32.356 32.600 0.104 0.000 1.385 221 M HN 0.577 nan 8.290 nan 0.000 0.417 222 V N 0.440 120.439 119.914 0.142 0.000 2.453 222 V HA -0.218 3.902 4.120 0.000 0.000 0.247 222 V C 2.083 178.380 176.094 0.338 0.000 1.048 222 V CA 1.676 64.104 62.300 0.213 0.000 1.049 222 V CB -0.481 31.473 31.823 0.218 0.000 0.672 222 V HN 0.446 nan 8.190 nan 0.000 0.457 223 K N -1.416 119.162 120.400 0.296 0.000 2.243 223 K HA 0.038 4.358 4.320 0.000 0.000 0.201 223 K C 0.855 177.659 176.600 0.339 0.000 1.051 223 K CA 0.416 56.901 56.287 0.329 0.000 0.970 223 K CB 0.115 32.759 32.500 0.241 0.000 0.755 223 K HN 0.558 nan 8.250 nan 0.000 0.465 224 H N 0.647 119.818 119.070 0.168 0.000 2.689 224 H HA 0.237 4.793 4.556 0.000 0.000 0.346 224 H C -1.174 174.226 175.328 0.119 0.000 1.037 224 H CA -0.848 55.275 56.048 0.124 0.000 1.234 224 H CB 1.092 30.914 29.762 0.099 0.000 1.572 224 H HN -0.070 nan 8.280 nan 0.000 0.524 225 N N 3.851 122.606 118.700 0.092 0.000 2.434 225 N HA 0.030 4.770 4.740 0.000 0.000 0.272 225 N C 0.384 175.740 175.510 -0.257 0.000 1.040 225 N CA -0.360 52.667 53.050 -0.037 0.000 0.956 225 N CB 1.340 39.869 38.487 0.070 0.000 1.108 225 N HN 0.701 nan 8.380 nan 0.000 0.481 226 N N 0.918 119.470 118.700 -0.247 0.000 2.290 226 N HA -0.031 4.709 4.740 0.000 0.000 0.179 226 N C -0.157 175.157 175.510 -0.327 0.000 1.016 226 N CA 0.964 53.791 53.050 -0.372 0.000 0.871 226 N CB 0.291 38.602 38.487 -0.293 0.000 0.987 226 N HN 0.518 nan 8.380 nan 0.000 0.431 227 W N 0.129 121.384 121.300 -0.076 0.000 2.761 227 W HA 0.609 5.269 4.660 -0.000 0.000 0.340 227 W C 0.092 176.572 176.519 -0.066 0.000 1.072 227 W CA -0.830 56.473 57.345 -0.071 0.000 1.215 227 W CB 1.747 31.171 29.460 -0.060 0.000 1.420 227 W HN -0.170 nan 8.180 nan 0.000 0.519 228 G N 2.775 111.717 108.800 0.235 0.000 2.452 228 G HA2 0.685 4.645 3.960 0.000 0.000 0.324 228 G HA3 0.685 4.645 3.960 0.000 0.000 0.324 228 G C -1.550 173.472 174.900 0.203 0.000 1.214 228 G CA -0.680 44.519 45.100 0.165 0.000 0.947 228 G HN 0.283 nan 8.290 nan 0.000 0.478 229 I N 1.713 122.443 120.570 0.267 0.000 2.330 229 I HA 0.502 4.672 4.170 0.000 0.000 0.289 229 I C 0.304 176.688 176.117 0.444 0.000 1.001 229 I CA -1.118 60.350 61.300 0.280 0.000 1.193 229 I CB 1.053 39.185 38.000 0.220 0.000 1.345 229 I HN 0.519 nan 8.210 nan 0.000 0.461 230 A N 8.198 131.261 122.820 0.404 0.000 2.304 230 A HA 0.808 5.128 4.320 0.000 0.000 0.314 230 A C -0.487 177.379 177.584 0.471 0.000 1.187 230 A CA -0.464 51.885 52.037 0.520 0.000 0.810 230 A CB 0.737 19.997 19.000 0.433 0.000 1.183 230 A HN 0.628 nan 8.150 nan 0.000 0.487 231 I N 3.477 124.352 120.570 0.508 0.000 2.382 231 I HA 0.357 4.527 4.170 0.000 0.000 0.285 231 I C -1.208 175.105 176.117 0.326 0.000 1.007 231 I CA -0.358 61.163 61.300 0.367 0.000 1.142 231 I CB 1.388 39.626 38.000 0.397 0.000 1.289 231 I HN 0.464 nan 8.210 nan 0.000 0.453 232 L N 8.506 129.820 121.223 0.153 0.000 2.386 232 L HA 0.535 4.875 4.340 0.000 0.000 0.271 232 L C -2.440 174.431 176.870 0.001 0.000 0.993 232 L CA -1.616 53.231 54.840 0.012 0.000 0.819 232 L CB 1.757 43.739 42.059 -0.127 0.000 1.294 232 L HN 0.300 nan 8.230 nan 0.000 0.414 233 P HA 0.174 nan 4.420 nan 0.000 0.273 233 P C 0.594 177.962 177.300 0.113 0.000 1.319 233 P CA -0.011 63.105 63.100 0.027 0.000 0.885 233 P CB 0.371 32.157 31.700 0.143 0.000 1.015 234 L N 1.756 123.061 121.223 0.138 0.000 2.156 234 L HA 0.062 4.402 4.340 0.000 0.000 0.208 234 L C 1.181 178.153 176.870 0.170 0.000 1.095 234 L CA 0.994 55.935 54.840 0.169 0.000 0.770 234 L CB -0.261 41.928 42.059 0.217 0.000 0.914 234 L HN 0.286 nan 8.230 nan 0.000 0.439 235 A N -0.197 122.748 122.820 0.208 0.000 2.359 235 A HA 0.667 4.987 4.320 0.000 0.000 0.303 235 A C -2.572 175.196 177.584 0.306 0.000 1.066 235 A CA -1.399 50.763 52.037 0.208 0.000 0.730 235 A CB 0.912 20.020 19.000 0.180 0.000 1.211 235 A HN -0.193 nan 8.150 nan 0.000 0.439 236 P HA 0.286 nan 4.420 nan 0.000 0.274 236 P C -0.158 177.281 177.300 0.233 0.000 1.231 236 P CA -0.423 62.868 63.100 0.318 0.000 0.790 236 P CB 0.518 32.338 31.700 0.200 0.000 0.951 237 L N 2.885 124.172 121.223 0.107 0.000 2.490 237 L HA 0.230 4.570 4.340 0.000 0.000 0.274 237 L C 0.009 176.810 176.870 -0.115 0.000 1.201 237 L CA 1.049 55.686 54.840 -0.339 0.000 0.869 237 L CB -0.712 40.774 42.059 -0.956 0.000 1.123 237 L HN 0.352 nan 8.230 nan 0.000 0.484 238 N N 3.850 122.508 118.700 -0.069 0.000 2.367 238 N HA 0.429 5.169 4.740 0.000 0.000 0.278 238 N C -2.062 173.490 175.510 0.069 0.000 1.117 238 N CA -0.356 52.698 53.050 0.007 0.000 0.867 238 N CB 1.938 40.437 38.487 0.020 0.000 1.649 238 N HN 0.451 nan 8.380 nan 0.000 0.479 239 F N 2.214 122.064 119.950 -0.167 0.000 2.588 239 F HA 0.612 5.139 4.527 0.000 0.000 0.318 239 F C 0.668 176.357 175.800 -0.184 0.000 1.155 239 F CA 0.439 58.262 58.000 -0.296 0.000 0.967 239 F CB 0.785 39.432 39.000 -0.587 0.000 1.236 239 F HN 0.786 nan 8.300 nan 0.000 0.455 240 A N 3.493 125.788 122.820 -0.875 0.000 5.172 240 A HA -0.337 3.983 4.320 0.000 0.000 0.351 240 A C 1.169 178.515 177.584 -0.396 0.000 1.659 240 A CA 2.178 53.776 52.037 -0.731 0.000 0.696 240 A CB -2.023 16.253 19.000 -1.207 0.000 1.492 240 A HN 1.304 nan 8.150 nan 0.000 0.407 241 S N 0.613 116.094 115.700 -0.367 0.000 2.937 241 S HA 0.270 4.740 4.470 0.000 0.000 0.252 241 S C -0.598 173.906 174.600 -0.159 0.000 1.022 241 S CA -0.030 58.051 58.200 -0.198 0.000 1.079 241 S CB 0.214 63.330 63.200 -0.139 0.000 1.035 241 S HN 0.592 nan 8.310 nan 0.000 0.594 242 E N 1.861 121.943 120.200 -0.197 0.000 2.360 242 E HA 0.134 4.484 4.350 0.000 0.000 0.269 242 E C 1.057 177.637 176.600 -0.032 0.000 1.022 242 E CA -0.047 56.306 56.400 -0.078 0.000 0.887 242 E CB 0.816 30.522 29.700 0.010 0.000 0.990 242 E HN 0.343 nan 8.360 nan 0.000 0.426 243 S N 1.232 116.924 115.700 -0.013 0.000 2.436 243 S HA -0.035 4.435 4.470 0.000 0.000 0.228 243 S C 0.849 175.460 174.600 0.019 0.000 1.014 243 S CA 0.126 58.326 58.200 0.000 0.000 0.950 243 S CB 0.247 63.447 63.200 0.001 0.000 0.784 243 S HN 0.209 nan 8.310 nan 0.000 0.504 244 S N 3.229 118.948 115.700 0.031 0.000 2.139 244 S HA 0.437 4.907 4.470 0.000 0.000 0.183 244 S C -2.676 171.959 174.600 0.059 0.000 1.473 244 S CA -1.103 57.123 58.200 0.043 0.000 1.263 244 S CB 0.697 63.922 63.200 0.042 0.000 1.170 244 S HN 0.426 nan 8.310 nan 0.000 0.430 245 P HA 0.397 nan 4.420 nan 0.000 0.274 245 P C -0.323 176.996 177.300 0.032 0.000 1.237 245 P CA -0.168 62.979 63.100 0.078 0.000 0.793 245 P CB 0.592 32.352 31.700 0.099 0.000 0.977 246 E N 1.839 122.055 120.200 0.028 0.000 2.304 246 E HA 0.455 4.805 4.350 0.000 0.000 0.277 246 E C -1.423 175.173 176.600 -0.007 0.000 0.898 246 E CA -0.667 55.749 56.400 0.026 0.000 0.764 246 E CB 1.556 31.289 29.700 0.055 0.000 1.216 246 E HN 0.499 nan 8.360 nan 0.000 0.419 247 I N 0.277 120.846 120.570 -0.001 0.000 2.769 247 I HA 0.661 4.831 4.170 0.000 0.000 0.298 247 I C -2.722 173.449 176.117 0.090 0.000 1.128 247 I CA -2.764 58.532 61.300 -0.008 0.000 1.031 247 I CB 2.497 40.443 38.000 -0.090 0.000 1.235 247 I HN 0.129 nan 8.210 nan 0.000 0.423 248 P HA 0.467 nan 4.420 nan 0.000 0.277 248 P C -0.898 176.398 177.300 -0.005 0.000 1.240 248 P CA -0.157 62.956 63.100 0.022 0.000 0.798 248 P CB 1.145 32.837 31.700 -0.014 0.000 0.979 249 I N 0.991 121.505 120.570 -0.094 0.000 2.447 249 I HA 0.291 4.461 4.170 0.000 0.000 0.287 249 I C -0.108 175.883 176.117 -0.209 0.000 1.023 249 I CA -0.281 60.905 61.300 -0.191 0.000 1.083 249 I CB 1.971 39.742 38.000 -0.383 0.000 1.245 249 I HN 0.097 nan 8.210 nan 0.000 0.434 250 T N 6.838 121.273 114.554 -0.197 0.000 2.797 250 T HA 0.513 4.863 4.350 0.000 0.000 0.279 250 T C -0.449 174.091 174.700 -0.267 0.000 0.991 250 T CA -0.444 61.537 62.100 -0.199 0.000 0.979 250 T CB 1.444 70.230 68.868 -0.137 0.000 0.943 250 T HN 0.149 nan 8.240 nan 0.000 0.444 251 L N 3.649 124.675 121.223 -0.328 0.000 2.257 251 L HA 0.428 4.768 4.340 0.000 0.000 0.290 251 L C 0.315 177.037 176.870 -0.247 0.000 1.044 251 L CA 0.139 54.745 54.840 -0.391 0.000 0.810 251 L CB 1.120 42.773 42.059 -0.678 0.000 1.193 251 L HN 0.656 nan 8.230 nan 0.000 0.425 252 T N 5.517 119.974 114.554 -0.162 0.000 2.786 252 T HA 0.668 5.018 4.350 0.000 0.000 0.283 252 T C -0.241 174.489 174.700 0.051 0.000 0.992 252 T CA -0.245 61.827 62.100 -0.047 0.000 0.954 252 T CB 0.786 69.609 68.868 -0.075 0.000 0.934 252 T HN 0.238 nan 8.240 nan 0.000 0.440 253 I N 2.286 122.926 120.570 0.116 0.000 2.545 253 I HA 0.685 4.855 4.170 0.000 0.000 0.292 253 I C -0.228 175.999 176.117 0.184 0.000 1.040 253 I CA -1.218 60.158 61.300 0.126 0.000 1.068 253 I CB 1.937 39.904 38.000 -0.055 0.000 1.251 253 I HN 0.643 nan 8.210 nan 0.000 0.424 254 A N 7.680 130.538 122.820 0.063 0.000 2.304 254 A HA 0.789 5.109 4.320 0.000 0.000 0.314 254 A C -2.668 174.813 177.584 -0.171 0.000 1.187 254 A CA -1.708 50.188 52.037 -0.235 0.000 0.810 254 A CB 0.605 19.056 19.000 -0.915 0.000 1.183 254 A HN 0.318 nan 8.150 nan 0.000 0.487 255 P HA 0.273 nan 4.420 nan 0.000 0.267 255 P C -0.577 176.533 177.300 -0.317 0.000 1.200 255 P CA 0.467 63.359 63.100 -0.347 0.000 0.772 255 P CB 0.449 31.874 31.700 -0.458 0.000 0.855 256 M N 1.174 120.536 119.600 -0.396 0.000 2.446 256 M HA 0.258 4.738 4.480 0.000 0.000 0.294 256 M C -0.243 175.832 176.300 -0.375 0.000 1.158 256 M CA -0.563 54.543 55.300 -0.324 0.000 0.899 256 M CB 1.841 34.239 32.600 -0.335 0.000 1.687 256 M HN 0.320 nan 8.290 nan 0.000 0.455 257 C N 1.478 120.537 119.300 -0.402 0.000 4.028 257 C HA -0.142 4.318 4.460 0.000 0.000 0.300 257 C C 0.811 175.375 174.990 -0.710 0.000 1.399 257 C CA -0.186 58.300 59.018 -0.888 0.000 2.051 257 C CB -3.617 23.512 27.740 -1.018 0.000 1.318 257 C HN 1.002 nan 8.230 nan 0.000 0.696 258 C N 0.663 119.781 119.300 -0.302 0.000 2.435 258 C HA 0.783 5.243 4.460 0.000 0.000 0.375 258 C C 0.172 175.020 174.990 -0.236 0.000 1.281 258 C CA -0.317 58.529 59.018 -0.286 0.000 1.963 258 C CB 0.527 28.224 27.740 -0.070 0.000 2.490 258 C HN 0.805 nan 8.230 nan 0.000 0.557 259 E N 2.121 121.995 120.200 -0.542 0.000 2.367 259 E HA 0.777 5.127 4.350 0.000 0.000 0.273 259 E C -1.786 174.306 176.600 -0.846 0.000 0.903 259 E CA -0.646 55.501 56.400 -0.423 0.000 0.764 259 E CB 1.588 31.246 29.700 -0.071 0.000 1.252 259 E HN 0.613 nan 8.360 nan 0.000 0.446 260 F N 0.825 120.630 119.950 -0.242 0.000 2.551 260 F HA 0.495 5.022 4.527 0.000 0.000 0.316 260 F C -0.305 175.292 175.800 -0.339 0.000 1.089 260 F CA -0.732 57.019 58.000 -0.416 0.000 0.915 260 F CB 2.289 40.758 39.000 -0.886 0.000 1.186 260 F HN 0.454 nan 8.300 nan 0.000 0.456 261 N N -0.557 118.145 118.700 0.003 0.000 2.380 261 N HA 0.649 5.389 4.740 0.000 0.000 0.290 261 N C -0.297 175.391 175.510 0.298 0.000 1.236 261 N CA -0.391 52.735 53.050 0.128 0.000 0.780 261 N CB 2.031 40.547 38.487 0.048 0.000 1.438 261 N HN 0.931 nan 8.380 nan 0.000 0.491 262 G N 0.458 109.444 108.800 0.310 0.000 2.401 262 G HA2 -0.217 3.743 3.960 0.000 0.000 0.283 262 G HA3 -0.217 3.743 3.960 0.000 0.000 0.283 262 G C -0.647 174.428 174.900 0.292 0.000 1.117 262 G CA -0.387 44.910 45.100 0.328 0.000 1.051 262 G HN 0.448 nan 8.290 nan 0.000 0.510 263 L N 0.186 121.535 121.223 0.211 0.000 2.455 263 L HA 0.752 5.092 4.340 0.000 0.000 0.272 263 L C 0.777 177.656 176.870 0.015 0.000 1.174 263 L CA 0.443 55.263 54.840 -0.034 0.000 0.869 263 L CB 0.299 42.303 42.059 -0.091 0.000 1.130 263 L HN 0.657 nan 8.230 nan 0.000 0.474 264 R N 2.337 122.847 120.500 0.018 0.000 3.444 264 R HA 0.494 4.834 4.340 0.000 0.000 0.255 264 R C -0.755 175.606 176.300 0.101 0.000 1.246 264 R CA -0.866 55.262 56.100 0.046 0.000 0.990 264 R CB -0.043 30.278 30.300 0.034 0.000 1.503 264 R HN 0.638 nan 8.270 nan 0.000 0.449 265 N N 1.197 119.933 118.700 0.059 0.000 2.399 265 N HA 0.077 4.817 4.740 0.000 0.000 0.250 265 N C -0.258 175.181 175.510 -0.118 0.000 1.272 265 N CA -0.384 52.692 53.050 0.043 0.000 0.928 265 N CB 0.919 39.405 38.487 -0.002 0.000 1.158 265 N HN 0.480 nan 8.380 nan 0.000 0.463 266 I N 0.287 120.622 120.570 -0.392 0.000 2.588 266 I HA -0.038 4.132 4.170 0.000 0.000 0.283 266 I C 0.054 175.990 176.117 -0.302 0.000 1.119 266 I CA -0.061 60.837 61.300 -0.671 0.000 1.419 266 I CB 0.472 37.838 38.000 -1.057 0.000 1.394 266 I HN 0.467 nan 8.210 nan 0.000 0.562 267 T N 8.589 123.035 114.554 -0.180 0.000 2.853 267 T HA 0.246 4.596 4.350 0.000 0.000 0.298 267 T C -0.011 174.553 174.700 -0.227 0.000 0.978 267 T CA 0.061 62.111 62.100 -0.083 0.000 1.152 267 T CB 0.000 68.952 68.868 0.140 0.000 0.914 267 T HN 0.346 nan 8.240 nan 0.000 0.539 268 L N 6.544 127.653 121.223 -0.190 0.000 2.387 268 L HA 0.344 4.684 4.340 0.000 0.000 0.259 268 L C -1.835 174.937 176.870 -0.163 0.000 1.050 268 L CA -1.828 52.877 54.840 -0.226 0.000 0.922 268 L CB 0.662 42.620 42.059 -0.169 0.000 1.280 268 L HN 0.455 nan 8.230 nan 0.000 0.449 269 P HA 0.180 nan 4.420 nan 0.000 0.276 269 P C -0.598 176.674 177.300 -0.048 0.000 1.244 269 P CA -0.679 62.378 63.100 -0.072 0.000 0.801 269 P CB 0.836 32.571 31.700 0.058 0.000 1.006 270 R N 2.317 122.793 120.500 -0.041 0.000 2.308 270 R HA 0.210 4.550 4.340 0.000 0.000 0.325 270 R C 0.291 176.640 176.300 0.081 0.000 1.161 270 R CA -0.136 55.961 56.100 -0.005 0.000 1.022 270 R CB -0.571 29.710 30.300 -0.030 0.000 1.091 270 R HN 0.509 nan 8.270 nan 0.000 0.497 271 L N 2.526 123.796 121.223 0.079 0.000 2.585 271 L HA 0.142 4.482 4.340 0.000 0.000 0.226 271 L C 0.363 177.271 176.870 0.064 0.000 1.113 271 L CA 0.282 55.190 54.840 0.113 0.000 0.876 271 L CB 0.246 42.363 42.059 0.096 0.000 1.072 271 L HN 0.601 nan 8.230 nan 0.000 0.468 272 Q N 0.000 119.821 119.800 0.036 0.000 2.315 272 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 272 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 272 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481