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 1ar9_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 0.000 176.632 176.600 0.053 0.000 1.382 5 E CA 0.000 56.473 56.400 0.122 0.000 0.976 5 E CB 0.000 29.878 29.700 0.296 0.000 0.812 6 A N 2.627 125.468 122.820 0.035 0.000 2.131 6 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 6 A C 1.817 179.382 177.584 -0.031 0.000 1.158 6 A CA 1.424 53.462 52.037 0.002 0.000 0.665 6 A CB -0.574 18.432 19.000 0.009 0.000 0.795 6 A HN 0.679 nan 8.150 nan 0.000 0.460 7 C N -0.274 119.004 119.300 -0.036 0.000 2.509 7 C HA 0.438 4.898 4.460 -0.000 0.000 0.301 7 C C 1.911 176.688 174.990 -0.356 0.000 1.317 7 C CA 0.526 59.462 59.018 -0.137 0.000 1.667 7 C CB -2.176 25.536 27.740 -0.046 0.000 1.717 7 C HN 1.215 nan 8.230 nan 0.000 0.595 8 G N 0.109 108.763 108.800 -0.243 0.000 2.179 8 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 8 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 8 G C -0.102 174.643 174.900 -0.258 0.000 0.977 8 G CA 0.289 45.237 45.100 -0.253 0.000 0.641 8 G HN 0.587 nan 8.290 nan 0.000 0.533 9 Y N 1.154 121.450 120.300 -0.007 0.000 2.359 9 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 9 Y C 0.874 176.770 175.900 -0.006 0.000 1.143 9 Y CA 0.137 58.233 58.100 -0.007 0.000 1.318 9 Y CB 1.560 40.015 38.460 -0.008 0.000 1.234 9 Y HN 0.224 nan 8.280 nan 0.000 0.522 10 S N 0.946 116.744 115.700 0.163 0.000 2.549 10 S HA 0.247 4.717 4.470 -0.000 0.000 0.280 10 S C 0.402 175.042 174.600 0.067 0.000 1.109 10 S CA -0.780 57.470 58.200 0.084 0.000 0.905 10 S CB 1.260 64.487 63.200 0.045 0.000 1.081 10 S HN 0.721 nan 8.310 nan 0.000 0.477 11 D N 1.955 122.382 120.400 0.046 0.000 2.228 11 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 11 D C 1.761 178.077 176.300 0.027 0.000 0.988 11 D CA 1.381 55.400 54.000 0.032 0.000 0.864 11 D CB 0.195 41.009 40.800 0.024 0.000 0.928 11 D HN 0.556 nan 8.370 nan 0.000 0.469 12 R N -1.039 119.477 120.500 0.026 0.000 2.223 12 R HA 0.160 4.500 4.340 -0.000 0.000 0.198 12 R C -0.042 176.271 176.300 0.022 0.000 0.984 12 R CA 0.175 56.287 56.100 0.021 0.000 1.018 12 R CB 0.967 31.276 30.300 0.015 0.000 0.945 12 R HN -0.020 nan 8.270 nan 0.000 0.479 13 V N 2.898 122.830 119.914 0.030 0.000 2.326 13 V HA 0.369 4.489 4.120 -0.000 0.000 0.281 13 V C -0.481 175.634 176.094 0.035 0.000 1.015 13 V CA -0.497 61.821 62.300 0.029 0.000 0.823 13 V CB 1.341 33.182 31.823 0.030 0.000 1.009 13 V HN 0.098 nan 8.190 nan 0.000 0.436 14 L N 3.965 125.197 121.223 0.014 0.000 2.354 14 L HA 0.714 5.054 4.340 -0.000 0.000 0.264 14 L C -0.563 176.292 176.870 -0.025 0.000 1.008 14 L CA -0.638 54.203 54.840 0.002 0.000 0.819 14 L CB 2.412 44.465 42.059 -0.009 0.000 1.339 14 L HN 0.568 nan 8.230 nan 0.000 0.420 15 Q N 2.336 122.124 119.800 -0.020 0.000 2.304 15 Q HA 0.648 4.988 4.340 -0.000 0.000 0.270 15 Q C -1.983 174.005 176.000 -0.020 0.000 1.035 15 Q CA -0.600 55.183 55.803 -0.035 0.000 0.781 15 Q CB 2.160 30.892 28.738 -0.009 0.000 1.261 15 Q HN 0.578 nan 8.270 nan 0.000 0.444 16 L N 2.798 123.999 121.223 -0.036 0.000 2.333 16 L HA 0.634 4.974 4.340 -0.000 0.000 0.280 16 L C -0.665 176.299 176.870 0.157 0.000 1.004 16 L CA -0.790 54.090 54.840 0.066 0.000 0.820 16 L CB 2.107 44.220 42.059 0.089 0.000 1.247 16 L HN 0.583 nan 8.230 nan 0.000 0.416 17 T N 4.474 119.119 114.554 0.152 0.000 2.840 17 T HA 0.665 5.015 4.350 -0.000 0.000 0.287 17 T C -0.489 174.251 174.700 0.067 0.000 0.991 17 T CA -0.358 61.821 62.100 0.132 0.000 0.964 17 T CB 1.511 70.414 68.868 0.059 0.000 0.954 17 T HN 0.316 nan 8.240 nan 0.000 0.438 18 L N 2.816 124.043 121.223 0.007 0.000 2.439 18 L HA 0.628 4.968 4.340 -0.000 0.000 0.270 18 L C 1.033 177.823 176.870 -0.134 0.000 0.972 18 L CA -0.382 54.362 54.840 -0.159 0.000 0.836 18 L CB 1.584 43.354 42.059 -0.482 0.000 1.255 18 L HN 0.934 nan 8.230 nan 0.000 0.404 19 G N 3.332 112.081 108.800 -0.086 0.000 2.591 19 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.298 19 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.298 19 G C 0.453 175.333 174.900 -0.033 0.000 1.195 19 G CA 0.693 45.756 45.100 -0.061 0.000 0.989 19 G HN 0.939 nan 8.290 nan 0.000 0.551 20 N N 1.078 119.758 118.700 -0.034 0.000 2.295 20 N HA 0.335 5.075 4.740 -0.000 0.000 0.221 20 N C 0.354 175.865 175.510 0.003 0.000 1.129 20 N CA 0.957 54.000 53.050 -0.012 0.000 0.836 20 N CB 0.161 38.642 38.487 -0.010 0.000 1.040 20 N HN 1.272 nan 8.380 nan 0.000 0.494 21 S N -1.606 114.107 115.700 0.022 0.000 2.521 21 S HA 0.662 5.132 4.470 -0.000 0.000 0.295 21 S C -0.694 174.008 174.600 0.170 0.000 1.098 21 S CA -0.605 57.650 58.200 0.092 0.000 0.999 21 S CB 1.898 65.186 63.200 0.147 0.000 1.034 21 S HN 0.028 nan 8.310 nan 0.000 0.483 22 T N 3.231 117.841 114.554 0.093 0.000 2.848 22 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 22 T C -0.562 174.080 174.700 -0.097 0.000 0.995 22 T CA -0.470 61.654 62.100 0.040 0.000 0.970 22 T CB 0.693 69.567 68.868 0.009 0.000 0.976 22 T HN 0.668 nan 8.240 nan 0.000 0.441 23 I N 3.333 123.768 120.570 -0.224 0.000 2.404 23 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 23 I C 0.632 176.606 176.117 -0.237 0.000 0.992 23 I CA -0.726 60.356 61.300 -0.363 0.000 1.149 23 I CB 1.957 39.498 38.000 -0.766 0.000 1.315 23 I HN 0.654 nan 8.210 nan 0.000 0.446 24 T N 0.968 115.421 114.554 -0.169 0.000 2.912 24 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 24 T C -0.444 174.206 174.700 -0.084 0.000 1.030 24 T CA -0.721 61.315 62.100 -0.107 0.000 1.020 24 T CB 2.142 70.975 68.868 -0.059 0.000 1.056 24 T HN 0.593 nan 8.240 nan 0.000 0.480 25 T N 0.697 115.221 114.554 -0.051 0.000 2.956 25 T HA 0.384 4.734 4.350 -0.000 0.000 0.312 25 T C -0.294 174.405 174.700 -0.002 0.000 1.151 25 T CA -0.589 61.506 62.100 -0.008 0.000 1.024 25 T CB 1.983 70.874 68.868 0.038 0.000 1.140 25 T HN 0.719 nan 8.240 nan 0.000 0.473 26 Q N 1.607 121.407 119.800 0.001 0.000 2.217 26 Q HA 0.263 4.603 4.340 -0.000 0.000 0.217 26 Q C -0.204 175.798 176.000 0.004 0.000 0.844 26 Q CA 0.116 55.920 55.803 0.001 0.000 0.957 26 Q CB 1.062 29.798 28.738 -0.004 0.000 1.127 26 Q HN 0.665 nan 8.270 nan 0.000 0.503 27 E N 0.766 120.969 120.200 0.006 0.000 4.139 27 E HA 0.351 4.701 4.350 -0.000 0.000 0.227 27 E C -1.133 175.472 176.600 0.009 0.000 1.187 27 E CA -0.291 56.112 56.400 0.005 0.000 1.324 27 E CB 1.298 30.997 29.700 -0.002 0.000 1.207 27 E HN 0.142 nan 8.360 nan 0.000 0.422 28 A N 0.759 123.589 122.820 0.016 0.000 2.271 28 A HA 0.742 5.062 4.320 -0.000 0.000 0.288 28 A C 0.346 177.937 177.584 0.012 0.000 1.094 28 A CA -0.276 51.773 52.037 0.020 0.000 0.828 28 A CB 0.824 19.842 19.000 0.032 0.000 1.091 28 A HN 0.362 nan 8.150 nan 0.000 0.493 29 A N 2.215 125.039 122.820 0.007 0.000 3.215 29 A HA 0.536 4.856 4.320 -0.000 0.000 0.320 29 A C 0.480 178.065 177.584 0.002 0.000 1.084 29 A CA -0.242 51.797 52.037 0.004 0.000 0.969 29 A CB -0.907 18.093 19.000 0.001 0.000 1.064 29 A HN 1.166 nan 8.150 nan 0.000 0.513 30 N N 0.175 118.880 118.700 0.010 0.000 4.307 30 N HA -0.204 4.536 4.740 -0.000 0.000 0.264 30 N C -0.088 175.428 175.510 0.010 0.000 0.892 30 N CA 1.475 54.532 53.050 0.012 0.000 0.997 30 N CB -0.729 37.762 38.487 0.007 0.000 0.808 30 N HN 1.249 nan 8.380 nan 0.000 0.600 31 S N -1.508 114.200 115.700 0.013 0.000 2.588 31 S HA 0.735 5.205 4.470 -0.000 0.000 0.275 31 S C -0.761 173.835 174.600 -0.008 0.000 1.130 31 S CA -0.775 57.429 58.200 0.007 0.000 0.855 31 S CB 2.160 65.380 63.200 0.034 0.000 1.116 31 S HN 0.494 nan 8.310 nan 0.000 0.472 32 V N 1.658 121.544 119.914 -0.047 0.000 2.472 32 V HA 0.534 4.654 4.120 -0.000 0.000 0.290 32 V C -0.643 175.402 176.094 -0.081 0.000 1.037 32 V CA -0.612 61.645 62.300 -0.073 0.000 0.908 32 V CB 1.720 33.463 31.823 -0.134 0.000 0.985 32 V HN 0.814 nan 8.190 nan 0.000 0.454 33 V N 4.636 124.525 119.914 -0.042 0.000 2.313 33 V HA 0.501 4.621 4.120 -0.000 0.000 0.278 33 V C 0.641 176.690 176.094 -0.075 0.000 1.017 33 V CA -0.820 61.446 62.300 -0.058 0.000 0.823 33 V CB 1.319 33.206 31.823 0.107 0.000 1.010 33 V HN 1.007 nan 8.190 nan 0.000 0.443 34 A N 4.566 127.285 122.820 -0.168 0.000 2.561 34 A HA 0.282 4.602 4.320 -0.000 0.000 0.251 34 A C 0.455 178.000 177.584 -0.066 0.000 1.062 34 A CA 0.357 52.247 52.037 -0.245 0.000 0.761 34 A CB -0.840 17.991 19.000 -0.281 0.000 0.986 34 A HN 1.107 nan 8.150 nan 0.000 0.510 35 Y N 0.400 120.777 120.300 0.129 0.000 4.324 35 Y HA -0.286 4.264 4.550 -0.000 0.000 0.224 35 Y C 1.721 177.680 175.900 0.098 0.000 1.113 35 Y CA 1.421 59.593 58.100 0.120 0.000 1.887 35 Y CB -1.886 36.657 38.460 0.139 0.000 1.602 35 Y HN 2.135 nan 8.280 nan 0.000 0.654 36 G N -0.635 108.273 108.800 0.180 0.000 2.180 36 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 36 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 36 G C 0.306 175.318 174.900 0.186 0.000 0.989 36 G CA 0.335 45.531 45.100 0.160 0.000 0.692 36 G HN 0.355 nan 8.290 nan 0.000 0.526 37 R N -0.360 120.261 120.500 0.201 0.000 2.215 37 R HA 0.220 4.560 4.340 -0.000 0.000 0.336 37 R C 0.137 176.544 176.300 0.179 0.000 0.996 37 R CA -0.834 55.386 56.100 0.200 0.000 0.847 37 R CB 0.751 31.172 30.300 0.201 0.000 1.127 37 R HN 0.367 nan 8.270 nan 0.000 0.465 38 W N 5.638 126.962 121.300 0.040 0.000 2.170 38 W HA 0.166 4.826 4.660 0.000 0.000 0.336 38 W C -2.043 174.478 176.519 0.004 0.000 1.283 38 W CA -1.550 55.800 57.345 0.009 0.000 1.224 38 W CB 0.783 30.241 29.460 -0.004 0.000 1.132 38 W HN 0.318 nan 8.180 nan 0.000 0.571 39 P HA -0.046 nan 4.420 nan 0.000 0.266 39 P C -1.028 176.280 177.300 0.012 0.000 1.195 39 P CA 0.783 63.798 63.100 -0.142 0.000 0.768 39 P CB 0.564 32.078 31.700 -0.310 0.000 0.838 40 E N 1.026 121.198 120.200 -0.046 0.000 2.408 40 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 40 E C -1.098 175.405 176.600 -0.161 0.000 0.935 40 E CA -0.956 55.426 56.400 -0.031 0.000 0.775 40 E CB 0.745 30.487 29.700 0.069 0.000 1.277 40 E HN 0.200 nan 8.360 nan 0.000 0.455 41 Y N 0.615 120.907 120.300 -0.013 0.000 2.357 41 Y HA 0.138 4.688 4.550 -0.000 0.000 0.340 41 Y C 0.574 176.446 175.900 -0.047 0.000 1.260 41 Y CA -0.533 57.535 58.100 -0.054 0.000 1.425 41 Y CB 0.549 38.979 38.460 -0.049 0.000 1.326 41 Y HN 0.460 nan 8.280 nan 0.000 0.580 42 L N 3.964 125.251 121.223 0.106 0.000 2.562 42 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 42 L C -0.101 176.802 176.870 0.054 0.000 1.167 42 L CA -0.016 54.849 54.840 0.042 0.000 0.917 42 L CB -0.226 41.824 42.059 -0.015 0.000 1.187 42 L HN 0.524 nan 8.230 nan 0.000 0.482 43 R N 3.740 124.269 120.500 0.048 0.000 2.643 43 R HA 0.056 4.396 4.340 -0.000 0.000 0.270 43 R C 0.787 177.101 176.300 0.024 0.000 1.061 43 R CA -0.397 55.726 56.100 0.039 0.000 1.107 43 R CB 0.333 30.656 30.300 0.039 0.000 0.999 43 R HN 0.619 nan 8.270 nan 0.000 0.460 44 D N 0.666 121.076 120.400 0.017 0.000 2.149 44 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 44 D C 1.687 177.995 176.300 0.013 0.000 0.990 44 D CA 2.001 56.007 54.000 0.011 0.000 0.839 44 D CB -0.200 40.604 40.800 0.007 0.000 0.948 44 D HN 0.569 nan 8.370 nan 0.000 0.460 45 S N -0.035 115.675 115.700 0.016 0.000 2.474 45 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 45 S C 1.517 176.128 174.600 0.018 0.000 0.997 45 S CA 0.639 58.849 58.200 0.016 0.000 0.949 45 S CB -0.148 63.063 63.200 0.017 0.000 0.766 45 S HN 0.312 nan 8.310 nan 0.000 0.517 46 E N 0.906 121.119 120.200 0.021 0.000 2.498 46 E HA 0.425 4.775 4.350 -0.000 0.000 0.203 46 E C 0.598 177.209 176.600 0.019 0.000 1.013 46 E CA -0.020 56.394 56.400 0.023 0.000 0.927 46 E CB 0.526 30.245 29.700 0.031 0.000 1.012 46 E HN 0.619 nan 8.360 nan 0.000 0.482 47 A N 1.508 124.337 122.820 0.014 0.000 2.507 47 A HA -0.015 4.305 4.320 -0.000 0.000 0.235 47 A C 0.632 178.222 177.584 0.010 0.000 1.070 47 A CA 0.443 52.485 52.037 0.008 0.000 0.768 47 A CB 0.287 19.291 19.000 0.006 0.000 1.011 47 A HN 0.281 nan 8.150 nan 0.000 0.502 48 N N 0.202 118.906 118.700 0.006 0.000 3.233 48 N HA 0.124 4.864 4.740 -0.000 0.000 0.244 48 N C -1.997 173.525 175.510 0.019 0.000 1.007 48 N CA -0.168 52.891 53.050 0.014 0.000 1.103 48 N CB 0.098 38.593 38.487 0.014 0.000 1.573 48 N HN 0.530 nan 8.380 nan 0.000 0.694 49 P HA 0.032 nan 4.420 nan 0.000 0.267 49 P C 0.858 178.176 177.300 0.031 0.000 1.205 49 P CA 0.156 63.276 63.100 0.033 0.000 0.765 49 P CB 1.160 32.876 31.700 0.026 0.000 0.828 50 V N -0.587 119.352 119.914 0.040 0.000 3.235 50 V HA 0.004 4.124 4.120 -0.000 0.000 0.259 50 V C 0.674 176.789 176.094 0.034 0.000 1.133 50 V CA 0.288 62.608 62.300 0.032 0.000 1.128 50 V CB -1.044 30.798 31.823 0.031 0.000 0.757 50 V HN 0.539 nan 8.190 nan 0.000 0.469 51 D N 0.620 121.049 120.400 0.048 0.000 2.399 51 D HA -0.027 4.613 4.640 -0.000 0.000 0.241 51 D C 0.164 176.490 176.300 0.043 0.000 1.133 51 D CA -0.285 53.746 54.000 0.052 0.000 0.890 51 D CB 0.611 41.456 40.800 0.076 0.000 1.201 51 D HN 0.201 nan 8.370 nan 0.000 0.432 52 Q N 1.553 121.376 119.800 0.038 0.000 2.339 52 Q HA 0.065 4.405 4.340 -0.000 0.000 0.308 52 Q C -2.035 173.990 176.000 0.042 0.000 1.097 52 Q CA -0.744 55.076 55.803 0.028 0.000 1.007 52 Q CB 0.210 28.963 28.738 0.026 0.000 1.051 52 Q HN 0.399 nan 8.270 nan 0.000 0.381 53 P HA 0.103 nan 4.420 nan 0.000 0.272 53 P C -0.685 176.636 177.300 0.035 0.000 1.223 53 P CA -0.189 62.922 63.100 0.018 0.000 0.784 53 P CB 0.571 32.260 31.700 -0.019 0.000 0.923 54 T N 1.988 116.574 114.554 0.053 0.000 2.806 54 T HA 0.253 4.603 4.350 -0.000 0.000 0.290 54 T C -0.095 174.679 174.700 0.124 0.000 0.966 54 T CA -0.296 61.859 62.100 0.092 0.000 1.060 54 T CB 0.170 69.109 68.868 0.118 0.000 0.927 54 T HN 0.329 nan 8.240 nan 0.000 0.485 55 E N 3.738 123.998 120.200 0.100 0.000 2.437 55 E HA 0.203 4.553 4.350 -0.000 0.000 0.238 55 E C -1.776 174.917 176.600 0.156 0.000 0.969 55 E CA -1.874 54.612 56.400 0.142 0.000 0.759 55 E CB 1.262 30.974 29.700 0.020 0.000 1.283 55 E HN 0.352 nan 8.360 nan 0.000 0.416 56 P HA -0.171 nan 4.420 nan 0.000 0.226 56 P C 0.376 177.763 177.300 0.144 0.000 1.146 56 P CA 0.943 64.145 63.100 0.171 0.000 0.773 56 P CB 0.233 32.058 31.700 0.209 0.000 0.772 57 D N -0.586 119.912 120.400 0.164 0.000 3.740 57 D HA -0.279 4.361 4.640 -0.000 0.000 0.147 57 D C 1.251 177.607 176.300 0.092 0.000 0.885 57 D CA 2.966 57.045 54.000 0.132 0.000 1.051 57 D CB -1.099 39.755 40.800 0.090 0.000 0.480 57 D HN -0.014 nan 8.370 nan 0.000 0.469 58 V N -2.020 117.928 119.914 0.056 0.000 2.720 58 V HA 0.096 4.216 4.120 -0.000 0.000 0.256 58 V C 2.405 178.523 176.094 0.039 0.000 1.082 58 V CA 2.599 64.915 62.300 0.027 0.000 1.101 58 V CB -1.503 30.327 31.823 0.012 0.000 0.693 58 V HN 0.672 nan 8.190 nan 0.000 0.479 59 A N 0.307 123.172 122.820 0.075 0.000 2.019 59 A HA 0.217 4.537 4.320 -0.000 0.000 0.219 59 A C 2.299 179.987 177.584 0.174 0.000 1.164 59 A CA 2.278 54.377 52.037 0.103 0.000 0.644 59 A CB -0.513 18.549 19.000 0.103 0.000 0.805 59 A HN 1.007 nan 8.150 nan 0.000 0.449 60 A N -2.538 120.406 122.820 0.208 0.000 2.141 60 A HA 0.280 4.600 4.320 -0.000 0.000 0.201 60 A C 0.825 178.545 177.584 0.227 0.000 1.344 60 A CA 0.461 52.709 52.037 0.353 0.000 0.971 60 A CB -0.089 19.203 19.000 0.485 0.000 1.035 60 A HN 0.432 nan 8.150 nan 0.000 0.480 61 C N 2.785 122.132 119.300 0.078 0.000 2.298 61 C HA 0.609 5.069 4.460 -0.000 0.000 0.451 61 C C 0.639 175.507 174.990 -0.203 0.000 1.028 61 C CA -0.624 58.355 59.018 -0.065 0.000 1.324 61 C CB -2.400 25.311 27.740 -0.048 0.000 1.534 61 C HN 0.578 nan 8.230 nan 0.000 0.528 62 R N -0.541 119.763 120.500 -0.327 0.000 2.739 62 R HA 0.613 4.953 4.340 -0.000 0.000 0.271 62 R C -1.456 174.453 176.300 -0.651 0.000 1.010 62 R CA -0.800 55.012 56.100 -0.479 0.000 0.897 62 R CB 0.648 30.720 30.300 -0.381 0.000 1.236 62 R HN 0.066 nan 8.270 nan 0.000 0.466 63 F N 1.804 121.557 119.950 -0.328 0.000 2.471 63 F HA 0.256 4.783 4.527 -0.000 0.000 0.365 63 F C -0.390 175.197 175.800 -0.356 0.000 1.095 63 F CA 0.100 57.937 58.000 -0.272 0.000 1.174 63 F CB 0.285 39.190 39.000 -0.159 0.000 1.105 63 F HN 0.297 nan 8.300 nan 0.000 0.535 64 Y N 1.374 121.751 120.300 0.129 0.000 2.335 64 Y HA 0.309 4.859 4.550 -0.000 0.000 0.339 64 Y C 0.584 176.501 175.900 0.029 0.000 0.987 64 Y CA -0.982 57.155 58.100 0.061 0.000 1.140 64 Y CB 0.970 39.441 38.460 0.019 0.000 1.173 64 Y HN 0.396 nan 8.280 nan 0.000 0.486 65 T N 5.758 120.401 114.554 0.149 0.000 2.729 65 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 65 T C 0.423 175.138 174.700 0.024 0.000 0.928 65 T CA -0.555 61.573 62.100 0.046 0.000 1.045 65 T CB -0.108 68.767 68.868 0.012 0.000 0.902 65 T HN 0.375 nan 8.240 nan 0.000 0.500 66 L N 1.940 123.136 121.223 -0.046 0.000 2.479 66 L HA 0.386 4.726 4.340 -0.000 0.000 0.248 66 L C 0.652 177.506 176.870 -0.028 0.000 1.205 66 L CA -1.152 53.659 54.840 -0.049 0.000 0.817 66 L CB 0.230 42.207 42.059 -0.137 0.000 1.162 66 L HN 0.440 nan 8.230 nan 0.000 0.486 67 D N 0.634 121.045 120.400 0.018 0.000 2.458 67 D HA 0.048 4.688 4.640 -0.000 0.000 0.243 67 D C -0.057 176.252 176.300 0.015 0.000 1.146 67 D CA 0.295 54.312 54.000 0.028 0.000 0.877 67 D CB 0.784 41.618 40.800 0.056 0.000 1.176 67 D HN 0.434 nan 8.370 nan 0.000 0.461 68 T N 1.621 116.170 114.554 -0.007 0.000 2.888 68 T HA 0.262 4.612 4.350 -0.000 0.000 0.301 68 T C 0.730 175.425 174.700 -0.008 0.000 1.001 68 T CA -0.555 61.525 62.100 -0.032 0.000 1.147 68 T CB 0.597 69.446 68.868 -0.032 0.000 0.931 68 T HN 0.218 nan 8.240 nan 0.000 0.541 69 V N 1.039 120.921 119.914 -0.053 0.000 3.211 69 V HA 0.861 4.981 4.120 -0.000 0.000 0.319 69 V C 0.151 176.241 176.094 -0.006 0.000 1.096 69 V CA -0.973 61.311 62.300 -0.027 0.000 1.029 69 V CB 1.906 33.635 31.823 -0.156 0.000 1.137 69 V HN 0.728 nan 8.190 nan 0.000 0.453 70 S N 1.004 116.788 115.700 0.140 0.000 2.519 70 S HA 0.468 4.938 4.470 -0.000 0.000 0.309 70 S C -1.313 173.560 174.600 0.456 0.000 1.100 70 S CA -0.479 57.852 58.200 0.219 0.000 1.059 70 S CB 0.810 64.123 63.200 0.188 0.000 1.008 70 S HN 0.936 nan 8.310 nan 0.000 0.478 71 W N 6.016 127.440 121.300 0.207 0.000 2.331 71 W HA 0.575 5.235 4.660 -0.000 0.000 0.306 71 W C 0.067 176.731 176.519 0.242 0.000 1.162 71 W CA -0.634 56.923 57.345 0.354 0.000 1.232 71 W CB 0.638 30.257 29.460 0.266 0.000 1.235 71 W HN 0.760 nan 8.180 nan 0.000 0.479 72 T N 2.269 117.129 114.554 0.510 0.000 2.864 72 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 72 T C 0.745 175.551 174.700 0.177 0.000 1.082 72 T CA -0.769 61.447 62.100 0.194 0.000 1.009 72 T CB 1.922 70.895 68.868 0.176 0.000 1.234 72 T HN 0.399 nan 8.240 nan 0.000 0.526 73 K N 0.391 120.842 120.400 0.084 0.000 2.280 73 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 73 K C 1.294 177.969 176.600 0.125 0.000 1.047 73 K CA 1.146 57.487 56.287 0.091 0.000 0.942 73 K CB 0.036 32.567 32.500 0.052 0.000 0.739 73 K HN 0.655 nan 8.250 nan 0.000 0.457 74 E N 0.293 120.566 120.200 0.121 0.000 2.474 74 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 74 E C 0.008 176.661 176.600 0.088 0.000 1.039 74 E CA -0.018 56.439 56.400 0.095 0.000 0.881 74 E CB 0.061 29.802 29.700 0.069 0.000 0.970 74 E HN -0.115 nan 8.360 nan 0.000 0.486 75 S N 2.393 118.181 115.700 0.146 0.000 2.525 75 S HA 0.110 4.580 4.470 -0.000 0.000 0.285 75 S C 1.063 175.599 174.600 -0.105 0.000 1.283 75 S CA -0.279 57.927 58.200 0.011 0.000 1.072 75 S CB 0.800 64.091 63.200 0.153 0.000 0.867 75 S HN 0.124 nan 8.310 nan 0.000 0.492 76 R N 1.782 122.148 120.500 -0.223 0.000 2.265 76 R HA 0.309 4.649 4.340 -0.000 0.000 0.194 76 R C 1.129 177.284 176.300 -0.241 0.000 0.931 76 R CA 0.401 56.416 56.100 -0.143 0.000 1.032 76 R CB -0.391 29.889 30.300 -0.032 0.000 0.980 76 R HN 0.853 nan 8.270 nan 0.000 0.497 77 G N -0.285 108.149 108.800 -0.610 0.000 2.326 77 G HA2 0.062 4.022 3.960 -0.000 0.000 0.413 77 G HA3 0.062 4.022 3.960 -0.000 0.000 0.413 77 G C -1.634 173.041 174.900 -0.374 0.000 1.444 77 G CA -1.013 43.822 45.100 -0.441 0.000 1.002 77 G HN 0.022 nan 8.290 nan 0.000 0.649 78 W N -0.098 121.377 121.300 0.292 0.000 2.950 78 W HA 0.756 5.416 4.660 -0.000 0.000 0.340 78 W C -0.438 176.104 176.519 0.037 0.000 1.139 78 W CA -1.184 56.121 57.345 -0.065 0.000 1.188 78 W CB 2.190 31.467 29.460 -0.305 0.000 1.426 78 W HN 0.899 nan 8.180 nan 0.000 0.531 79 W N 0.976 122.074 121.300 -0.336 0.000 3.127 79 W HA 0.651 5.311 4.660 -0.000 0.000 0.330 79 W C -1.797 174.440 176.519 -0.470 0.000 1.187 79 W CA -1.687 55.532 57.345 -0.209 0.000 1.198 79 W CB 1.045 30.349 29.460 -0.260 0.000 1.408 79 W HN 0.428 nan 8.180 nan 0.000 0.529 80 W N 1.716 123.221 121.300 0.342 0.000 3.031 80 W HA 0.402 5.062 4.660 0.000 0.000 0.337 80 W C -0.535 176.143 176.519 0.265 0.000 1.187 80 W CA -1.022 56.444 57.345 0.202 0.000 1.166 80 W CB 2.573 32.058 29.460 0.042 0.000 1.437 80 W HN 0.023 nan 8.180 nan 0.000 0.551 81 K N 2.171 122.827 120.400 0.426 0.000 2.259 81 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 81 K C -0.840 175.850 176.600 0.150 0.000 0.936 81 K CA -1.021 55.426 56.287 0.266 0.000 0.810 81 K CB 2.275 34.922 32.500 0.244 0.000 1.143 81 K HN 0.390 nan 8.250 nan 0.000 0.427 82 L N 3.650 124.917 121.223 0.073 0.000 2.346 82 L HA 0.386 4.726 4.340 -0.000 0.000 0.276 82 L C -1.421 175.518 176.870 0.116 0.000 1.006 82 L CA -1.848 52.963 54.840 -0.050 0.000 0.817 82 L CB 2.366 44.144 42.059 -0.468 0.000 1.272 82 L HN 0.367 nan 8.230 nan 0.000 0.421 83 P HA -0.092 nan 4.420 nan 0.000 0.245 83 P C 0.670 178.090 177.300 0.199 0.000 1.212 83 P CA 0.531 63.791 63.100 0.266 0.000 0.774 83 P CB 0.410 32.430 31.700 0.532 0.000 0.999 84 D N 1.857 122.348 120.400 0.153 0.000 2.154 84 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 84 D C 2.080 178.467 176.300 0.144 0.000 1.003 84 D CA 2.132 56.219 54.000 0.145 0.000 0.849 84 D CB -0.694 40.186 40.800 0.133 0.000 0.942 84 D HN 0.064 nan 8.370 nan 0.000 0.446 85 A N -0.372 122.529 122.820 0.136 0.000 2.084 85 A HA -0.103 4.217 4.320 -0.000 0.000 0.221 85 A C 2.147 179.766 177.584 0.058 0.000 1.161 85 A CA 1.191 53.303 52.037 0.125 0.000 0.653 85 A CB -0.561 18.500 19.000 0.101 0.000 0.802 85 A HN 0.452 nan 8.150 nan 0.000 0.457 86 L N -0.693 120.565 121.223 0.058 0.000 2.667 86 L HA 0.078 4.418 4.340 -0.000 0.000 0.232 86 L C 2.232 179.223 176.870 0.200 0.000 1.138 86 L CA 0.302 55.166 54.840 0.040 0.000 0.921 86 L CB -0.212 41.773 42.059 -0.123 0.000 1.180 86 L HN 0.536 nan 8.230 nan 0.000 0.487 87 R N -0.355 120.263 120.500 0.198 0.000 2.200 87 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 87 R C 0.269 176.707 176.300 0.230 0.000 1.127 87 R CA 1.462 57.668 56.100 0.176 0.000 0.989 87 R CB -0.295 30.134 30.300 0.215 0.000 0.869 87 R HN 0.305 nan 8.270 nan 0.000 0.459 88 D N 0.288 120.784 120.400 0.159 0.000 2.424 88 D HA 0.132 4.772 4.640 -0.000 0.000 0.220 88 D C -0.156 176.159 176.300 0.025 0.000 1.150 88 D CA 0.035 54.105 54.000 0.118 0.000 0.831 88 D CB 0.448 41.308 40.800 0.100 0.000 0.981 88 D HN 0.152 nan 8.370 nan 0.000 0.500 89 M N 1.016 120.571 119.600 -0.074 0.000 2.094 89 M HA 0.244 4.724 4.480 -0.000 0.000 0.348 89 M C 1.413 177.532 176.300 -0.302 0.000 1.267 89 M CA -0.124 54.948 55.300 -0.380 0.000 1.125 89 M CB 0.284 32.312 32.600 -0.954 0.000 1.527 89 M HN 0.066 nan 8.290 nan 0.000 0.447 90 G N 3.771 112.556 108.800 -0.025 0.000 2.660 90 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.338 90 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.338 90 G C 0.866 175.856 174.900 0.150 0.000 1.336 90 G CA 0.437 45.629 45.100 0.154 0.000 0.990 90 G HN 0.695 nan 8.290 nan 0.000 0.537 91 L N 0.002 121.354 121.223 0.214 0.000 2.465 91 L HA 0.155 4.495 4.340 -0.000 0.000 0.224 91 L C 2.524 179.484 176.870 0.149 0.000 1.145 91 L CA 0.945 55.879 54.840 0.156 0.000 0.834 91 L CB -0.341 41.806 42.059 0.146 0.000 0.944 91 L HN 0.478 nan 8.230 nan 0.000 0.451 92 F N 0.962 120.972 119.950 0.100 0.000 2.075 92 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 92 F C 2.271 178.062 175.800 -0.015 0.000 1.113 92 F CA 1.716 59.763 58.000 0.079 0.000 1.218 92 F CB -0.691 38.365 39.000 0.093 0.000 0.984 92 F HN -0.006 nan 8.300 nan 0.000 0.472 93 G N -0.091 108.702 108.800 -0.010 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 1.488 176.357 174.900 -0.052 0.000 1.154 93 G CA 0.839 45.893 45.100 -0.076 0.000 0.767 93 G HN 0.363 nan 8.290 nan 0.000 0.552 94 Q N 0.661 120.480 119.800 0.031 0.000 2.061 94 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 94 Q C 2.497 178.532 176.000 0.059 0.000 0.984 94 Q CA 0.992 56.871 55.803 0.126 0.000 0.846 94 Q CB -0.605 28.218 28.738 0.141 0.000 0.902 94 Q HN 0.470 nan 8.270 nan 0.000 0.421 95 N N 0.370 118.937 118.700 -0.222 0.000 2.166 95 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 95 N C 1.793 176.854 175.510 -0.749 0.000 1.019 95 N CA 0.978 53.708 53.050 -0.532 0.000 0.856 95 N CB -0.192 37.713 38.487 -0.970 0.000 0.993 95 N HN 0.284 nan 8.380 nan 0.000 0.426 96 M N -0.151 118.985 119.600 -0.773 0.000 2.059 96 M HA -0.216 4.264 4.480 -0.000 0.000 0.259 96 M C 1.493 177.648 176.300 -0.243 0.000 1.072 96 M CA 1.683 56.680 55.300 -0.505 0.000 1.117 96 M CB -0.194 32.007 32.600 -0.665 0.000 1.320 96 M HN 0.019 nan 8.290 nan 0.000 0.408 97 Y N -1.032 119.214 120.300 -0.090 0.000 2.439 97 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 97 Y C 1.735 177.554 175.900 -0.136 0.000 1.130 97 Y CA 1.114 59.162 58.100 -0.086 0.000 1.254 97 Y CB -0.668 37.713 38.460 -0.132 0.000 1.000 97 Y HN 0.322 nan 8.280 nan 0.000 0.554 98 Y N -1.395 118.921 120.300 0.027 0.000 2.561 98 Y HA -0.018 4.532 4.550 -0.000 0.000 0.291 98 Y C 0.231 176.023 175.900 -0.180 0.000 1.141 98 Y CA 0.490 58.531 58.100 -0.099 0.000 1.303 98 Y CB -0.213 38.116 38.460 -0.218 0.000 1.015 98 Y HN 0.069 nan 8.280 nan 0.000 0.547 99 H N -2.721 116.432 119.070 0.139 0.000 2.524 99 H HA 0.122 4.678 4.556 -0.000 0.000 0.353 99 H C 0.350 175.809 175.328 0.218 0.000 1.136 99 H CA -0.930 55.221 56.048 0.171 0.000 1.193 99 H CB 0.886 30.751 29.762 0.171 0.000 1.558 99 H HN -0.083 nan 8.280 nan 0.000 0.515 100 Y N 2.658 123.085 120.300 0.212 0.000 2.128 100 Y HA -0.042 4.508 4.550 -0.000 0.000 0.284 100 Y C -0.362 175.637 175.900 0.165 0.000 1.154 100 Y CA 1.494 59.687 58.100 0.154 0.000 1.149 100 Y CB -0.151 38.380 38.460 0.118 0.000 0.976 100 Y HN 0.418 nan 8.280 nan 0.000 0.505 101 L N -0.148 121.065 121.223 -0.017 0.000 2.334 101 L HA 0.718 5.058 4.340 -0.000 0.000 0.273 101 L C 0.097 176.973 176.870 0.010 0.000 1.013 101 L CA -0.457 54.281 54.840 -0.169 0.000 0.816 101 L CB 2.054 43.908 42.059 -0.341 0.000 1.278 101 L HN 0.158 nan 8.230 nan 0.000 0.431 102 G N 1.221 109.973 108.800 -0.080 0.000 2.732 102 G HA2 0.686 4.646 3.960 -0.000 0.000 0.296 102 G HA3 0.686 4.646 3.960 -0.000 0.000 0.296 102 G C -1.850 172.805 174.900 -0.408 0.000 1.448 102 G CA -0.761 44.178 45.100 -0.268 0.000 0.911 102 G HN 0.654 nan 8.290 nan 0.000 0.528 103 R N -0.741 119.346 120.500 -0.688 0.000 2.725 103 R HA 0.888 5.228 4.340 -0.000 0.000 0.277 103 R C -1.228 174.670 176.300 -0.668 0.000 0.987 103 R CA -0.983 54.587 56.100 -0.884 0.000 0.901 103 R CB 2.233 31.696 30.300 -1.395 0.000 1.207 103 R HN 0.652 nan 8.270 nan 0.000 0.463 104 S N 0.128 115.579 115.700 -0.415 0.000 2.543 104 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 104 S C -0.900 173.478 174.600 -0.369 0.000 1.149 104 S CA -0.315 57.669 58.200 -0.361 0.000 0.866 104 S CB 1.732 64.764 63.200 -0.280 0.000 1.111 104 S HN 0.923 nan 8.310 nan 0.000 0.457 105 G N 1.264 109.745 108.800 -0.532 0.000 2.552 105 G HA2 0.760 4.720 3.960 -0.000 0.000 0.318 105 G HA3 0.760 4.720 3.960 -0.000 0.000 0.318 105 G C -1.950 172.366 174.900 -0.974 0.000 1.240 105 G CA -0.464 44.325 45.100 -0.520 0.000 1.002 105 G HN 0.591 nan 8.290 nan 0.000 0.493 106 Y N -1.937 118.212 120.300 -0.252 0.000 2.552 106 Y HA 0.445 4.995 4.550 0.000 0.000 0.337 106 Y C 0.015 175.725 175.900 -0.317 0.000 1.094 106 Y CA -0.838 57.094 58.100 -0.280 0.000 1.028 106 Y CB 2.244 40.539 38.460 -0.273 0.000 1.321 106 Y HN 0.427 nan 8.280 nan 0.000 0.456 107 T N 2.862 117.360 114.554 -0.093 0.000 2.743 107 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 107 T C -0.708 174.027 174.700 0.058 0.000 0.972 107 T CA -0.542 61.525 62.100 -0.055 0.000 0.967 107 T CB 0.455 69.343 68.868 0.033 0.000 0.926 107 T HN 0.325 nan 8.240 nan 0.000 0.459 108 V N 4.558 124.454 119.914 -0.031 0.000 2.350 108 V HA 0.293 4.413 4.120 -0.000 0.000 0.276 108 V C -0.325 175.769 176.094 -0.000 0.000 1.028 108 V CA -0.694 61.573 62.300 -0.054 0.000 0.860 108 V CB 0.701 32.421 31.823 -0.172 0.000 0.990 108 V HN 0.826 nan 8.190 nan 0.000 0.453 109 H N 3.941 122.938 119.070 -0.122 0.000 2.718 109 H HA 0.565 5.121 4.556 -0.000 0.000 0.295 109 H C -0.799 174.407 175.328 -0.204 0.000 1.051 109 H CA -0.378 55.567 56.048 -0.171 0.000 1.260 109 H CB 1.341 30.959 29.762 -0.240 0.000 1.403 109 H HN 0.426 nan 8.280 nan 0.000 0.488 110 V N 5.809 125.445 119.914 -0.462 0.000 2.461 110 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 110 V C -0.061 175.719 176.094 -0.524 0.000 1.047 110 V CA -0.419 61.621 62.300 -0.433 0.000 0.955 110 V CB 1.199 32.830 31.823 -0.320 0.000 0.988 110 V HN 0.770 nan 8.190 nan 0.000 0.471 111 Q N 3.199 122.759 119.800 -0.401 0.000 2.331 111 Q HA 0.656 4.996 4.340 -0.000 0.000 0.267 111 Q C -0.803 175.082 176.000 -0.191 0.000 1.006 111 Q CA -0.273 55.346 55.803 -0.306 0.000 0.818 111 Q CB 2.128 30.728 28.738 -0.231 0.000 1.276 111 Q HN 0.785 nan 8.270 nan 0.000 0.450 112 C N 4.605 123.826 119.300 -0.132 0.000 3.140 112 C HA 0.354 4.814 4.460 -0.000 0.000 0.374 112 C C -1.344 173.630 174.990 -0.028 0.000 1.055 112 C CA -0.734 58.253 59.018 -0.052 0.000 1.315 112 C CB -0.277 27.465 27.740 0.003 0.000 1.732 112 C HN 1.011 nan 8.230 nan 0.000 0.532 113 N N 3.764 122.432 118.700 -0.054 0.000 2.477 113 N HA 0.833 5.573 4.740 -0.000 0.000 0.284 113 N C 0.015 175.441 175.510 -0.140 0.000 1.182 113 N CA 0.138 53.144 53.050 -0.074 0.000 0.949 113 N CB 2.354 40.797 38.487 -0.075 0.000 1.204 113 N HN 0.729 nan 8.380 nan 0.000 0.526 114 A N 0.576 123.275 122.820 -0.201 0.000 2.363 114 A HA 0.643 4.963 4.320 -0.000 0.000 0.180 114 A C -0.575 176.777 177.584 -0.387 0.000 1.219 114 A CA 0.479 52.242 52.037 -0.457 0.000 1.864 114 A CB -0.120 18.567 19.000 -0.521 0.000 2.313 114 A HN 1.116 nan 8.150 nan 0.000 0.894 115 S N -1.506 114.044 115.700 -0.250 0.000 2.587 115 S HA 0.436 4.906 4.470 -0.000 0.000 0.269 115 S C -0.358 174.338 174.600 0.159 0.000 1.154 115 S CA 0.088 58.314 58.200 0.044 0.000 0.824 115 S CB 1.020 64.351 63.200 0.218 0.000 1.118 115 S HN 0.457 nan 8.310 nan 0.000 0.462 116 K N -0.199 120.285 120.400 0.140 0.000 2.442 116 K HA 0.090 4.410 4.320 -0.000 0.000 0.199 116 K C 0.119 176.592 176.600 -0.212 0.000 1.044 116 K CA 1.469 57.722 56.287 -0.056 0.000 0.941 116 K CB -0.457 31.934 32.500 -0.181 0.000 0.759 116 K HN 0.582 nan 8.250 nan 0.000 0.472 117 F N -1.134 118.946 119.950 0.217 0.000 2.678 117 F HA 0.159 4.686 4.527 -0.000 0.000 0.305 117 F C 0.433 176.438 175.800 0.341 0.000 1.090 117 F CA -0.449 57.702 58.000 0.252 0.000 1.272 117 F CB 0.152 39.331 39.000 0.299 0.000 1.060 117 F HN -0.080 nan 8.300 nan 0.000 0.576 118 H N 0.553 119.817 119.070 0.324 0.000 2.508 118 H HA 0.556 5.112 4.556 -0.000 0.000 0.344 118 H C -0.059 175.332 175.328 0.106 0.000 1.192 118 H CA -0.687 55.499 56.048 0.230 0.000 1.290 118 H CB 0.828 30.597 29.762 0.012 0.000 1.571 118 H HN 0.113 nan 8.280 nan 0.000 0.555 119 Q N 0.105 120.017 119.800 0.187 0.000 2.462 119 Q HA 0.688 5.028 4.340 -0.000 0.000 0.285 119 Q C -1.044 175.009 176.000 0.089 0.000 1.035 119 Q CA -1.274 54.601 55.803 0.121 0.000 0.799 119 Q CB 3.025 31.821 28.738 0.096 0.000 1.452 119 Q HN 0.918 nan 8.270 nan 0.000 0.404 120 G N -0.500 108.398 108.800 0.163 0.000 2.352 120 G HA2 0.505 4.465 3.960 -0.000 0.000 0.305 120 G HA3 0.505 4.465 3.960 -0.000 0.000 0.305 120 G C -1.961 173.200 174.900 0.435 0.000 1.537 120 G CA -0.292 44.990 45.100 0.303 0.000 0.959 120 G HN 1.057 nan 8.290 nan 0.000 0.668 121 A N 0.574 123.672 122.820 0.464 0.000 2.402 121 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 121 A C -0.633 177.051 177.584 0.167 0.000 1.051 121 A CA -0.510 51.697 52.037 0.283 0.000 0.716 121 A CB 1.030 20.145 19.000 0.192 0.000 1.223 121 A HN 1.103 nan 8.150 nan 0.000 0.425 122 L N 2.646 123.874 121.223 0.009 0.000 2.264 122 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 122 L C 1.010 177.831 176.870 -0.082 0.000 1.044 122 L CA -0.581 54.174 54.840 -0.141 0.000 0.807 122 L CB 1.693 43.561 42.059 -0.319 0.000 1.192 122 L HN 0.833 nan 8.230 nan 0.000 0.425 123 G N 3.271 112.040 108.800 -0.051 0.000 2.358 123 G HA2 0.422 4.382 3.960 -0.000 0.000 0.273 123 G HA3 0.422 4.382 3.960 -0.000 0.000 0.273 123 G C -0.394 174.224 174.900 -0.471 0.000 1.215 123 G CA -0.225 44.711 45.100 -0.274 0.000 0.910 123 G HN 0.341 nan 8.290 nan 0.000 0.467 124 V N 3.762 123.299 119.914 -0.628 0.000 2.313 124 V HA 0.405 4.525 4.120 -0.000 0.000 0.278 124 V C -0.760 175.020 176.094 -0.522 0.000 1.017 124 V CA -0.576 61.492 62.300 -0.387 0.000 0.823 124 V CB 0.237 31.925 31.823 -0.225 0.000 1.010 124 V HN 0.552 nan 8.190 nan 0.000 0.443 125 F N 2.817 122.780 119.950 0.023 0.000 2.458 125 F HA 0.770 5.297 4.527 -0.000 0.000 0.336 125 F C 0.503 176.324 175.800 0.035 0.000 1.114 125 F CA -0.747 57.276 58.000 0.039 0.000 0.987 125 F CB 1.793 40.789 39.000 -0.007 0.000 1.130 125 F HN 0.476 nan 8.300 nan 0.000 0.458 126 A N 3.263 126.202 122.820 0.199 0.000 2.249 126 A HA 0.725 5.045 4.320 -0.000 0.000 0.314 126 A C -1.011 176.756 177.584 0.306 0.000 1.290 126 A CA -0.608 51.517 52.037 0.147 0.000 0.893 126 A CB 0.420 19.326 19.000 -0.158 0.000 1.165 126 A HN 0.567 nan 8.150 nan 0.000 0.530 127 V N 5.598 125.619 119.914 0.180 0.000 2.384 127 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 127 V C -2.309 173.707 176.094 -0.130 0.000 1.020 127 V CA -1.791 60.331 62.300 -0.297 0.000 0.850 127 V CB 1.517 32.928 31.823 -0.687 0.000 0.987 127 V HN 0.780 nan 8.190 nan 0.000 0.436 128 P HA 0.159 nan 4.420 nan 0.000 0.271 128 P C -0.051 177.047 177.300 -0.337 0.000 1.216 128 P CA 0.173 62.885 63.100 -0.647 0.000 0.776 128 P CB 0.393 31.726 31.700 -0.611 0.000 0.881 129 E N 0.485 120.522 120.200 -0.271 0.000 2.210 129 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 129 E C -0.059 176.459 176.600 -0.138 0.000 1.339 129 E CA 0.660 56.985 56.400 -0.125 0.000 0.699 129 E CB -1.767 27.883 29.700 -0.084 0.000 1.126 129 E HN 0.624 nan 8.360 nan 0.000 0.355 130 M N 1.072 120.578 119.600 -0.156 0.000 3.442 130 M HA 0.032 4.512 4.480 -0.000 0.000 0.232 130 M C -0.277 175.873 176.300 -0.250 0.000 1.508 130 M CA -0.014 55.159 55.300 -0.212 0.000 1.647 130 M CB -0.180 32.306 32.600 -0.189 0.000 1.126 130 M HN 0.212 nan 8.290 nan 0.000 0.557 131 C N 4.127 123.304 119.300 -0.206 0.000 2.651 131 C HA 0.209 4.669 4.460 -0.000 0.000 0.410 131 C C 0.531 175.293 174.990 -0.382 0.000 1.372 131 C CA -0.606 58.277 59.018 -0.225 0.000 1.707 131 C CB -1.349 26.316 27.740 -0.125 0.000 2.501 131 C HN 0.655 nan 8.230 nan 0.000 0.598 132 L N 3.491 124.302 121.223 -0.687 0.000 2.344 132 L HA 0.609 4.949 4.340 -0.000 0.000 0.272 132 L C 0.734 177.262 176.870 -0.570 0.000 1.035 132 L CA -0.358 53.931 54.840 -0.919 0.000 0.807 132 L CB 0.763 41.732 42.059 -1.817 0.000 1.237 132 L HN 0.717 nan 8.230 nan 0.000 0.442 133 A N 1.096 123.710 122.820 -0.342 0.000 2.388 133 A HA 0.574 4.894 4.320 -0.000 0.000 0.257 133 A C 0.411 178.078 177.584 0.139 0.000 1.095 133 A CA 0.051 52.034 52.037 -0.090 0.000 0.791 133 A CB 0.446 19.362 19.000 -0.139 0.000 1.029 133 A HN 0.798 nan 8.150 nan 0.000 0.489 134 G N 0.282 109.214 108.800 0.219 0.000 2.562 134 G HA2 0.387 4.347 3.960 -0.000 0.000 0.275 134 G HA3 0.387 4.347 3.960 -0.000 0.000 0.275 134 G C 0.307 175.387 174.900 0.301 0.000 1.196 134 G CA 0.304 45.571 45.100 0.278 0.000 0.908 134 G HN 0.797 nan 8.290 nan 0.000 0.524 135 D N -1.627 118.925 120.400 0.254 0.000 2.363 135 D HA 0.000 4.640 4.640 -0.000 0.000 0.226 135 D C 0.954 177.384 176.300 0.217 0.000 1.020 135 D CA 0.133 54.276 54.000 0.238 0.000 0.892 135 D CB 0.191 41.042 40.800 0.086 0.000 0.900 135 D HN 0.175 nan 8.370 nan 0.000 0.531 136 S N -0.535 115.311 115.700 0.244 0.000 2.475 136 S HA 0.348 4.818 4.470 -0.000 0.000 0.298 136 S C 0.028 174.759 174.600 0.217 0.000 1.119 136 S CA -0.810 57.511 58.200 0.201 0.000 1.085 136 S CB 0.672 63.988 63.200 0.193 0.000 1.028 136 S HN 0.161 nan 8.310 nan 0.000 0.489 137 N N 1.841 120.647 118.700 0.176 0.000 2.275 137 N HA 0.082 4.822 4.740 -0.000 0.000 0.236 137 N C 0.770 176.324 175.510 0.072 0.000 1.154 137 N CA 0.230 53.363 53.050 0.139 0.000 0.866 137 N CB 0.615 39.204 38.487 0.170 0.000 1.093 137 N HN 0.757 nan 8.380 nan 0.000 0.515 138 T N -3.650 110.937 114.554 0.055 0.000 2.978 138 T HA 0.119 4.469 4.350 -0.000 0.000 0.248 138 T C 0.568 175.247 174.700 -0.035 0.000 1.018 138 T CA 0.325 62.432 62.100 0.011 0.000 1.026 138 T CB 0.543 69.415 68.868 0.006 0.000 1.032 138 T HN -0.210 nan 8.240 nan 0.000 0.485 139 T N 2.941 117.474 114.554 -0.035 0.000 3.143 139 T HA 0.518 4.868 4.350 -0.000 0.000 0.312 139 T C -0.430 174.257 174.700 -0.021 0.000 0.986 139 T CA -0.751 61.269 62.100 -0.134 0.000 1.024 139 T CB 1.726 70.314 68.868 -0.466 0.000 1.030 139 T HN 0.507 nan 8.240 nan 0.000 0.448 140 T N 0.844 115.391 114.554 -0.012 0.000 2.882 140 T HA 0.526 4.876 4.350 -0.000 0.000 0.287 140 T C 1.013 175.756 174.700 0.072 0.000 1.014 140 T CA -0.829 61.295 62.100 0.040 0.000 1.049 140 T CB 0.248 69.127 68.868 0.018 0.000 1.001 140 T HN 0.796 nan 8.240 nan 0.000 0.525 141 M N -0.487 119.176 119.600 0.105 0.000 2.682 141 M HA -0.194 4.286 4.480 -0.000 0.000 0.196 141 M C -0.282 176.133 176.300 0.192 0.000 0.542 141 M CA 0.456 55.828 55.300 0.121 0.000 0.593 141 M CB -1.788 30.860 32.600 0.079 0.000 2.183 141 M HN 0.797 nan 8.290 nan 0.000 0.663 142 Y N 0.340 120.650 120.300 0.017 0.000 2.457 142 Y HA 0.208 4.758 4.550 -0.000 0.000 0.263 142 Y C 0.911 176.789 175.900 -0.037 0.000 1.164 142 Y CA 0.447 58.546 58.100 -0.001 0.000 1.274 142 Y CB 0.430 38.894 38.460 0.005 0.000 1.097 142 Y HN 0.121 nan 8.280 nan 0.000 0.523 143 T N 1.701 116.224 114.554 -0.051 0.000 2.867 143 T HA 0.100 4.450 4.350 -0.000 0.000 0.297 143 T C 0.513 175.057 174.700 -0.260 0.000 0.989 143 T CA 0.252 62.182 62.100 -0.283 0.000 1.159 143 T CB 0.158 68.667 68.868 -0.598 0.000 0.928 143 T HN 0.419 nan 8.240 nan 0.000 0.538 144 S N 3.608 119.139 115.700 -0.281 0.000 2.579 144 S HA 0.058 4.528 4.470 -0.000 0.000 0.275 144 S C 1.110 175.664 174.600 -0.076 0.000 1.345 144 S CA -0.708 57.396 58.200 -0.160 0.000 1.031 144 S CB 0.193 63.300 63.200 -0.154 0.000 0.892 144 S HN 0.696 nan 8.310 nan 0.000 0.529 145 Y N 2.334 122.583 120.300 -0.085 0.000 2.151 145 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 145 Y C 2.396 178.282 175.900 -0.024 0.000 1.166 145 Y CA 2.430 60.512 58.100 -0.030 0.000 1.163 145 Y CB -0.494 37.968 38.460 0.004 0.000 0.974 145 Y HN 0.752 nan 8.280 nan 0.000 0.511 146 Q N 0.219 120.083 119.800 0.107 0.000 2.084 146 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 146 Q C 1.888 177.847 176.000 -0.068 0.000 0.978 146 Q CA 1.835 57.659 55.803 0.034 0.000 0.844 146 Q CB -0.344 28.422 28.738 0.046 0.000 0.898 146 Q HN 0.469 nan 8.270 nan 0.000 0.426 147 N N -0.265 118.363 118.700 -0.120 0.000 2.354 147 N HA 0.007 4.747 4.740 -0.000 0.000 0.179 147 N C 1.359 176.758 175.510 -0.185 0.000 1.021 147 N CA 1.086 54.043 53.050 -0.156 0.000 0.887 147 N CB -0.136 38.214 38.487 -0.228 0.000 0.974 147 N HN 0.270 nan 8.380 nan 0.000 0.437 148 A N 0.671 123.321 122.820 -0.283 0.000 2.014 148 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 148 A C 0.727 178.366 177.584 0.091 0.000 1.163 148 A CA 0.792 52.733 52.037 -0.161 0.000 0.652 148 A CB -0.026 18.875 19.000 -0.165 0.000 0.808 148 A HN 0.148 nan 8.150 nan 0.000 0.449 149 N N 0.275 118.922 118.700 -0.088 0.000 2.936 149 N HA 0.233 4.973 4.740 -0.000 0.000 0.243 149 N C -2.461 173.043 175.510 -0.009 0.000 1.149 149 N CA -1.171 51.839 53.050 -0.067 0.000 0.914 149 N CB 1.153 39.441 38.487 -0.332 0.000 1.179 149 N HN 0.180 nan 8.380 nan 0.000 0.502 150 P HA 0.028 nan 4.420 nan 0.000 0.237 150 P C 1.040 178.340 177.300 -0.001 0.000 1.178 150 P CA 0.645 63.717 63.100 -0.046 0.000 0.766 150 P CB 0.458 32.037 31.700 -0.202 0.000 0.876 151 G N 2.013 110.846 108.800 0.056 0.000 2.564 151 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 151 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 151 G C 1.007 175.989 174.900 0.137 0.000 1.242 151 G CA 0.529 45.688 45.100 0.098 0.000 0.951 151 G HN 0.395 nan 8.290 nan 0.000 0.564 152 E N 0.998 121.280 120.200 0.137 0.000 2.268 152 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 152 E C 2.201 178.971 176.600 0.284 0.000 0.995 152 E CA 1.686 58.201 56.400 0.191 0.000 0.836 152 E CB -0.301 29.461 29.700 0.104 0.000 0.763 152 E HN 0.805 nan 8.360 nan 0.000 0.491 153 K N 0.916 121.396 120.400 0.133 0.000 2.283 153 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 153 K C 1.212 177.745 176.600 -0.112 0.000 1.048 153 K CA 0.788 57.115 56.287 0.067 0.000 0.948 153 K CB -0.445 32.044 32.500 -0.020 0.000 0.742 153 K HN 0.225 nan 8.250 nan 0.000 0.458 154 G N 0.269 108.881 108.800 -0.313 0.000 2.645 154 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.246 154 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.246 154 G C 0.027 174.235 174.900 -1.152 0.000 1.322 154 G CA -0.491 43.984 45.100 -1.041 0.000 0.898 154 G HN 0.738 nan 8.290 nan 0.000 0.573 155 G N -2.110 105.549 108.800 -1.903 0.000 2.949 155 G HA2 1.061 5.021 3.960 -0.000 0.000 0.285 155 G HA3 1.061 5.021 3.960 -0.000 0.000 0.285 155 G C -0.237 173.864 174.900 -1.331 0.000 1.395 155 G CA 0.961 45.010 45.100 -1.752 0.000 0.901 155 G HN 2.027 nan 8.290 nan 0.000 0.519 156 T N -2.289 111.892 114.554 -0.622 0.000 2.916 156 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 156 T C -0.911 173.726 174.700 -0.103 0.000 1.055 156 T CA -0.677 61.220 62.100 -0.338 0.000 1.009 156 T CB 1.731 70.428 68.868 -0.285 0.000 1.118 156 T HN 0.214 nan 8.240 nan 0.000 0.497 157 F N 0.649 120.590 119.950 -0.015 0.000 2.378 157 F HA 0.650 5.177 4.527 -0.000 0.000 0.325 157 F C 1.247 177.024 175.800 -0.039 0.000 1.097 157 F CA -0.329 57.678 58.000 0.012 0.000 1.079 157 F CB 1.847 40.829 39.000 -0.030 0.000 1.240 157 F HN 0.742 nan 8.300 nan 0.000 0.519 158 T N -0.260 114.423 114.554 0.214 0.000 2.907 158 T HA 0.481 4.831 4.350 -0.000 0.000 0.292 158 T C 0.806 175.595 174.700 0.148 0.000 1.043 158 T CA -0.279 61.900 62.100 0.131 0.000 1.003 158 T CB 1.457 70.388 68.868 0.105 0.000 1.084 158 T HN 0.709 nan 8.240 nan 0.000 0.483 159 G N 1.625 110.501 108.800 0.127 0.000 2.813 159 G HA2 0.226 4.186 3.960 -0.000 0.000 0.209 159 G HA3 0.226 4.186 3.960 -0.000 0.000 0.209 159 G C 0.294 175.312 174.900 0.197 0.000 1.150 159 G CA 0.225 45.424 45.100 0.165 0.000 0.785 159 G HN 0.700 nan 8.290 nan 0.000 0.535 160 T N 0.363 115.014 114.554 0.161 0.000 2.879 160 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 160 T C -1.455 173.362 174.700 0.195 0.000 0.993 160 T CA -0.614 61.587 62.100 0.169 0.000 0.975 160 T CB 1.967 70.895 68.868 0.101 0.000 0.981 160 T HN 0.041 nan 8.240 nan 0.000 0.439 161 F N 4.619 124.607 119.950 0.062 0.000 2.472 161 F HA 0.437 4.964 4.527 -0.000 0.000 0.364 161 F C 0.573 176.395 175.800 0.037 0.000 1.090 161 F CA -0.629 57.394 58.000 0.038 0.000 1.188 161 F CB 0.355 39.371 39.000 0.028 0.000 1.105 161 F HN 0.507 nan 8.300 nan 0.000 0.536 162 T N 5.876 120.053 114.554 -0.628 0.000 2.892 162 T HA 0.470 4.820 4.350 -0.000 0.000 0.311 162 T C -2.892 171.331 174.700 -0.794 0.000 1.033 162 T CA -2.080 59.669 62.100 -0.585 0.000 0.991 162 T CB 1.019 69.742 68.868 -0.241 0.000 0.981 162 T HN 0.304 nan 8.240 nan 0.000 0.457 163 P HA 0.218 nan 4.420 nan 0.000 0.271 163 P C -0.285 176.887 177.300 -0.212 0.000 1.220 163 P CA -0.181 62.627 63.100 -0.488 0.000 0.768 163 P CB 0.434 31.995 31.700 -0.231 0.000 0.848 164 D N 2.260 122.591 120.400 -0.114 0.000 2.349 164 D HA -0.014 4.626 4.640 -0.000 0.000 0.266 164 D C 0.558 176.846 176.300 -0.020 0.000 1.293 164 D CA 0.429 54.400 54.000 -0.048 0.000 0.926 164 D CB -0.483 40.314 40.800 -0.005 0.000 1.090 164 D HN 0.198 nan 8.370 nan 0.000 0.502 165 N N 2.685 121.368 118.700 -0.028 0.000 2.398 165 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 165 N C -0.035 175.475 175.510 0.000 0.000 1.122 165 N CA -0.205 52.838 53.050 -0.012 0.000 0.866 165 N CB 0.103 38.579 38.487 -0.019 0.000 0.970 165 N HN 0.267 nan 8.380 nan 0.000 0.462 166 N N 1.816 120.517 118.700 0.003 0.000 2.402 166 N HA 0.017 4.757 4.740 -0.000 0.000 0.259 166 N C 0.289 175.814 175.510 0.025 0.000 1.167 166 N CA 0.383 53.439 53.050 0.010 0.000 0.949 166 N CB 0.589 39.079 38.487 0.005 0.000 1.212 166 N HN 0.257 nan 8.380 nan 0.000 0.493 167 Q N 1.345 121.159 119.800 0.024 0.000 2.432 167 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 167 Q C 0.829 176.851 176.000 0.038 0.000 0.945 167 Q CA 0.696 56.520 55.803 0.034 0.000 0.924 167 Q CB 0.457 29.208 28.738 0.022 0.000 1.016 167 Q HN 0.550 nan 8.270 nan 0.000 0.503 168 T N 0.128 114.699 114.554 0.028 0.000 2.939 168 T HA -0.004 4.346 4.350 -0.000 0.000 0.254 168 T C 0.533 175.251 174.700 0.030 0.000 1.041 168 T CA 0.677 62.792 62.100 0.026 0.000 1.142 168 T CB 0.295 69.172 68.868 0.015 0.000 0.874 168 T HN 0.168 nan 8.240 nan 0.000 0.452 169 S N 2.446 118.161 115.700 0.025 0.000 2.279 169 S HA 0.468 4.938 4.470 -0.000 0.000 0.176 169 S C -3.104 171.506 174.600 0.017 0.000 1.554 169 S CA -1.407 56.805 58.200 0.019 0.000 1.242 169 S CB 1.316 64.519 63.200 0.006 0.000 1.163 169 S HN 0.110 nan 8.310 nan 0.000 0.449 170 P HA 0.289 nan 4.420 nan 0.000 0.271 170 P C 0.964 178.248 177.300 -0.026 0.000 1.216 170 P CA -0.307 62.815 63.100 0.037 0.000 0.776 170 P CB 0.743 32.521 31.700 0.130 0.000 0.881 171 A N 4.087 126.890 122.820 -0.029 0.000 1.940 171 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 171 A C 1.085 178.604 177.584 -0.107 0.000 1.176 171 A CA 0.974 52.978 52.037 -0.056 0.000 0.631 171 A CB -0.965 18.012 19.000 -0.039 0.000 0.814 171 A HN 0.629 nan 8.150 nan 0.000 0.446 172 R N -1.268 119.152 120.500 -0.135 0.000 3.416 172 R HA -0.193 4.147 4.340 -0.000 0.000 0.263 172 R C -0.210 175.952 176.300 -0.229 0.000 1.053 172 R CA 1.154 57.105 56.100 -0.249 0.000 0.705 172 R CB -1.633 28.410 30.300 -0.429 0.000 1.124 172 R HN 0.906 nan 8.270 nan 0.000 0.444 173 R N -1.272 119.137 120.500 -0.151 0.000 2.939 173 R HA 0.541 4.881 4.340 -0.000 0.000 0.254 173 R C -0.443 175.801 176.300 -0.093 0.000 1.123 173 R CA -1.013 54.975 56.100 -0.187 0.000 1.020 173 R CB 0.601 30.846 30.300 -0.092 0.000 1.206 173 R HN -0.166 nan 8.270 nan 0.000 0.491 174 F N -0.209 119.747 119.950 0.011 0.000 2.450 174 F HA 0.264 4.791 4.527 -0.000 0.000 0.339 174 F C 0.628 176.441 175.800 0.022 0.000 1.146 174 F CA -1.049 56.938 58.000 -0.021 0.000 1.267 174 F CB 0.947 39.869 39.000 -0.130 0.000 1.178 174 F HN 0.462 nan 8.300 nan 0.000 0.585 175 C N 5.243 124.709 119.300 0.277 0.000 3.188 175 C HA 0.458 4.918 4.460 -0.000 0.000 0.230 175 C C -2.593 172.489 174.990 0.153 0.000 1.239 175 C CA -1.957 57.200 59.018 0.231 0.000 1.494 175 C CB -1.044 26.909 27.740 0.354 0.000 1.798 175 C HN 0.442 nan 8.230 nan 0.000 0.458 176 P HA 0.202 nan 4.420 nan 0.000 0.280 176 P C -0.252 177.115 177.300 0.113 0.000 1.386 176 P CA 0.208 63.250 63.100 -0.096 0.000 0.899 176 P CB 0.708 32.103 31.700 -0.508 0.000 1.098 177 V N 4.548 124.501 119.914 0.065 0.000 2.470 177 V HA -0.018 4.102 4.120 -0.000 0.000 0.276 177 V C 1.609 177.703 176.094 -0.000 0.000 1.040 177 V CA 0.115 62.436 62.300 0.034 0.000 1.008 177 V CB 0.379 32.123 31.823 -0.132 0.000 0.990 177 V HN 0.554 nan 8.190 nan 0.000 0.477 178 D N 5.195 125.643 120.400 0.080 0.000 2.127 178 D HA -0.334 4.306 4.640 -0.000 0.000 0.190 178 D C 1.624 177.829 176.300 -0.158 0.000 1.000 178 D CA 2.421 56.360 54.000 -0.101 0.000 0.839 178 D CB -0.685 40.091 40.800 -0.041 0.000 0.955 178 D HN 0.756 nan 8.370 nan 0.000 0.446 179 Y N -0.237 120.022 120.300 -0.069 0.000 2.639 179 Y HA 0.232 4.782 4.550 -0.000 0.000 0.297 179 Y C 1.599 177.454 175.900 -0.074 0.000 1.151 179 Y CA 0.191 58.248 58.100 -0.071 0.000 1.335 179 Y CB -0.581 37.860 38.460 -0.032 0.000 0.994 179 Y HN 0.019 nan 8.280 nan 0.000 0.548 180 L N 1.128 122.020 121.223 -0.551 0.000 2.818 180 L HA 0.202 4.542 4.340 -0.000 0.000 0.243 180 L C 0.628 177.356 176.870 -0.236 0.000 1.185 180 L CA -0.435 54.169 54.840 -0.394 0.000 0.988 180 L CB 0.109 41.857 42.059 -0.517 0.000 1.292 180 L HN 0.283 nan 8.230 nan 0.000 0.519 181 L N 1.854 122.942 121.223 -0.225 0.000 3.970 181 L HA -0.291 4.049 4.340 -0.000 0.000 0.425 181 L C 1.139 178.016 176.870 0.011 0.000 1.162 181 L CA 1.060 55.782 54.840 -0.196 0.000 0.968 181 L CB -1.549 40.390 42.059 -0.199 0.000 1.896 181 L HN 0.603 nan 8.230 nan 0.000 1.006 182 G N -0.249 108.593 108.800 0.069 0.000 2.186 182 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.266 182 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.266 182 G C 0.540 175.326 174.900 -0.190 0.000 0.982 182 G CA 1.016 46.114 45.100 -0.004 0.000 0.670 182 G HN 1.433 nan 8.290 nan 0.000 0.533 183 N N -1.522 117.076 118.700 -0.171 0.000 2.167 183 N HA 0.432 5.172 4.740 -0.000 0.000 0.234 183 N C 1.233 176.653 175.510 -0.151 0.000 1.312 183 N CA 0.734 53.677 53.050 -0.179 0.000 0.861 183 N CB -0.011 38.376 38.487 -0.166 0.000 1.217 183 N HN 1.517 nan 8.380 nan 0.000 0.504 184 G N -0.088 108.611 108.800 -0.168 0.000 2.132 184 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.234 184 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.234 184 G C -0.082 174.751 174.900 -0.112 0.000 0.989 184 G CA 0.484 45.492 45.100 -0.152 0.000 0.676 184 G HN 0.976 nan 8.290 nan 0.000 0.522 185 T N -1.699 112.791 114.554 -0.107 0.000 2.907 185 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 185 T C 0.170 174.822 174.700 -0.080 0.000 1.043 185 T CA -0.999 61.057 62.100 -0.073 0.000 1.003 185 T CB 2.174 71.014 68.868 -0.046 0.000 1.084 185 T HN 0.561 nan 8.240 nan 0.000 0.483 186 L N 3.352 124.547 121.223 -0.047 0.000 2.410 186 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 186 L C 1.871 178.705 176.870 -0.059 0.000 1.144 186 L CA -0.604 54.222 54.840 -0.024 0.000 0.863 186 L CB 0.593 42.664 42.059 0.021 0.000 1.140 186 L HN 0.734 nan 8.230 nan 0.000 0.463 187 L N 3.828 125.004 121.223 -0.078 0.000 2.081 187 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 187 L C 2.199 179.011 176.870 -0.098 0.000 1.080 187 L CA 2.189 56.928 54.840 -0.168 0.000 0.754 187 L CB -0.399 41.568 42.059 -0.153 0.000 0.893 187 L HN 0.823 nan 8.230 nan 0.000 0.433 188 G N -0.781 108.052 108.800 0.055 0.000 2.499 188 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 188 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 188 G C 1.232 176.279 174.900 0.246 0.000 1.109 188 G CA 0.936 46.157 45.100 0.202 0.000 0.749 188 G HN 0.506 nan 8.290 nan 0.000 0.568 189 N N 0.513 119.254 118.700 0.069 0.000 2.336 189 N HA 0.127 4.867 4.740 -0.000 0.000 0.189 189 N C 2.182 177.640 175.510 -0.087 0.000 1.113 189 N CA 0.617 53.687 53.050 0.034 0.000 0.858 189 N CB 0.112 38.579 38.487 -0.034 0.000 0.970 189 N HN 0.279 nan 8.380 nan 0.000 0.471 190 A N 0.284 122.939 122.820 -0.276 0.000 2.131 190 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 190 A C 1.406 178.801 177.584 -0.315 0.000 1.158 190 A CA 0.745 52.495 52.037 -0.477 0.000 0.665 190 A CB -0.893 17.336 19.000 -1.285 0.000 0.795 190 A HN 0.177 nan 8.150 nan 0.000 0.460 191 F N -0.102 119.827 119.950 -0.036 0.000 2.494 191 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 191 F C 2.215 178.067 175.800 0.087 0.000 1.106 191 F CA 1.186 59.116 58.000 -0.116 0.000 1.452 191 F CB -0.510 38.379 39.000 -0.186 0.000 1.085 191 F HN 0.196 nan 8.300 nan 0.000 0.569 192 V N -3.307 116.642 119.914 0.058 0.000 2.970 192 V HA -0.072 4.048 4.120 -0.000 0.000 0.260 192 V C 0.756 176.842 176.094 -0.014 0.000 1.100 192 V CA 0.433 62.722 62.300 -0.018 0.000 1.122 192 V CB -1.241 30.459 31.823 -0.205 0.000 0.721 192 V HN -0.058 nan 8.190 nan 0.000 0.483 193 F N 1.769 121.865 119.950 0.243 0.000 2.389 193 F HA 0.581 5.108 4.527 -0.000 0.000 0.337 193 F C -1.983 174.005 175.800 0.312 0.000 1.112 193 F CA -3.257 54.903 58.000 0.265 0.000 1.192 193 F CB -0.244 38.900 39.000 0.239 0.000 1.185 193 F HN -0.055 nan 8.300 nan 0.000 0.552 194 P HA -0.001 nan 4.420 nan 0.000 0.258 194 P C -0.777 176.615 177.300 0.152 0.000 1.172 194 P CA 0.819 63.962 63.100 0.072 0.000 0.762 194 P CB -0.054 31.546 31.700 -0.166 0.000 0.764 195 H N 1.251 120.330 119.070 0.015 0.000 2.990 195 H HA 0.562 5.118 4.556 -0.000 0.000 0.336 195 H C -1.282 173.980 175.328 -0.111 0.000 1.306 195 H CA -0.932 55.056 56.048 -0.100 0.000 1.118 195 H CB 1.472 31.129 29.762 -0.175 0.000 1.856 195 H HN 0.353 nan 8.280 nan 0.000 0.538 196 Q N 0.610 120.344 119.800 -0.109 0.000 2.501 196 Q HA 0.538 4.878 4.340 -0.000 0.000 0.288 196 Q C -0.854 175.120 176.000 -0.043 0.000 1.051 196 Q CA -1.020 54.744 55.803 -0.065 0.000 0.788 196 Q CB 3.564 32.244 28.738 -0.098 0.000 1.469 196 Q HN 0.526 nan 8.270 nan 0.000 0.416 197 I N 1.866 122.449 120.570 0.022 0.000 2.378 197 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 197 I C -0.374 175.740 176.117 -0.005 0.000 0.992 197 I CA -0.653 60.654 61.300 0.012 0.000 1.154 197 I CB 1.490 39.552 38.000 0.103 0.000 1.315 197 I HN 0.420 nan 8.210 nan 0.000 0.448 198 I N 5.652 126.205 120.570 -0.027 0.000 2.269 198 I HA 0.120 4.290 4.170 -0.000 0.000 0.293 198 I C -0.034 176.123 176.117 0.066 0.000 1.106 198 I CA -0.102 61.196 61.300 -0.004 0.000 1.248 198 I CB 0.027 38.002 38.000 -0.041 0.000 1.444 198 I HN 0.507 nan 8.210 nan 0.000 0.497 199 N N 6.512 125.256 118.700 0.074 0.000 2.457 199 N HA 0.269 5.009 4.740 -0.000 0.000 0.250 199 N C 0.809 176.377 175.510 0.098 0.000 0.982 199 N CA -0.320 52.795 53.050 0.107 0.000 0.941 199 N CB 1.148 39.684 38.487 0.082 0.000 1.120 199 N HN 0.490 nan 8.380 nan 0.000 0.505 200 L N 3.079 124.384 121.223 0.137 0.000 2.089 200 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 200 L C 2.326 179.231 176.870 0.058 0.000 1.079 200 L CA 1.375 56.276 54.840 0.101 0.000 0.758 200 L CB -0.339 41.792 42.059 0.119 0.000 0.891 200 L HN 0.651 nan 8.230 nan 0.000 0.433 201 R N -0.914 119.619 120.500 0.055 0.000 2.189 201 R HA -0.091 4.249 4.340 -0.000 0.000 0.223 201 R C 1.664 177.973 176.300 0.015 0.000 1.092 201 R CA 1.691 57.807 56.100 0.025 0.000 0.989 201 R CB -0.739 29.573 30.300 0.019 0.000 0.876 201 R HN 0.209 nan 8.270 nan 0.000 0.457 202 T N 0.441 115.010 114.554 0.025 0.000 2.988 202 T HA 0.056 4.406 4.350 -0.000 0.000 0.240 202 T C 0.291 174.998 174.700 0.013 0.000 1.014 202 T CA 0.607 62.717 62.100 0.017 0.000 1.155 202 T CB 0.006 68.887 68.868 0.022 0.000 0.872 202 T HN 0.451 nan 8.240 nan 0.000 0.440 203 N N 1.778 120.488 118.700 0.016 0.000 2.416 203 N HA 0.229 4.969 4.740 -0.000 0.000 0.276 203 N C -1.185 174.325 175.510 0.000 0.000 1.261 203 N CA -0.718 52.335 53.050 0.005 0.000 0.790 203 N CB 1.066 39.553 38.487 0.001 0.000 1.554 203 N HN 0.131 nan 8.380 nan 0.000 0.481 204 N N -1.227 117.463 118.700 -0.016 0.000 2.204 204 N HA 0.209 4.949 4.740 -0.000 0.000 0.219 204 N C -0.381 175.081 175.510 -0.079 0.000 1.151 204 N CA -0.383 52.648 53.050 -0.033 0.000 0.867 204 N CB -0.498 37.968 38.487 -0.034 0.000 1.043 204 N HN 0.780 nan 8.380 nan 0.000 0.516 205 C N -2.867 116.377 119.300 -0.093 0.000 3.312 205 C HA 0.948 5.408 4.460 -0.000 0.000 0.332 205 C C -1.202 173.690 174.990 -0.162 0.000 1.340 205 C CA -1.262 57.637 59.018 -0.197 0.000 1.265 205 C CB 1.207 28.798 27.740 -0.249 0.000 1.563 205 C HN 0.374 nan 8.230 nan 0.000 0.471 206 A N 0.897 123.571 122.820 -0.244 0.000 2.371 206 A HA 0.917 5.237 4.320 -0.000 0.000 0.311 206 A C -0.434 177.076 177.584 -0.124 0.000 1.068 206 A CA -0.224 51.717 52.037 -0.160 0.000 0.744 206 A CB 1.352 20.249 19.000 -0.171 0.000 1.239 206 A HN 1.120 nan 8.150 nan 0.000 0.435 207 T N 2.660 117.195 114.554 -0.032 0.000 2.890 207 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 207 T C -1.114 173.552 174.700 -0.057 0.000 0.993 207 T CA -0.126 61.991 62.100 0.029 0.000 0.979 207 T CB 0.530 69.463 68.868 0.109 0.000 0.967 207 T HN 0.370 nan 8.240 nan 0.000 0.441 208 L N 3.574 124.735 121.223 -0.103 0.000 2.349 208 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 208 L C -0.305 176.425 176.870 -0.233 0.000 0.996 208 L CA -0.687 54.045 54.840 -0.180 0.000 0.825 208 L CB 1.925 43.849 42.059 -0.225 0.000 1.243 208 L HN 0.400 nan 8.230 nan 0.000 0.412 209 V N 5.154 124.898 119.914 -0.283 0.000 2.348 209 V HA 0.369 4.489 4.120 -0.000 0.000 0.270 209 V C 0.082 175.911 176.094 -0.443 0.000 1.037 209 V CA -0.431 61.616 62.300 -0.421 0.000 0.872 209 V CB 0.999 32.433 31.823 -0.648 0.000 1.002 209 V HN 0.472 nan 8.190 nan 0.000 0.464 210 L N 8.369 129.318 121.223 -0.457 0.000 2.272 210 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 210 L C -2.267 174.469 176.870 -0.223 0.000 1.032 210 L CA -1.854 52.688 54.840 -0.497 0.000 0.810 210 L CB 1.707 43.187 42.059 -0.966 0.000 1.205 210 L HN 0.383 nan 8.230 nan 0.000 0.422 211 P HA -0.024 nan 4.420 nan 0.000 0.274 211 P C -0.957 176.552 177.300 0.348 0.000 1.246 211 P CA -0.318 62.855 63.100 0.122 0.000 0.795 211 P CB 0.428 32.245 31.700 0.196 0.000 1.006 212 Y N 1.689 122.054 120.300 0.109 0.000 2.569 212 Y HA 0.238 4.788 4.550 -0.000 0.000 0.332 212 Y C -0.586 175.401 175.900 0.145 0.000 1.120 212 Y CA 0.363 58.548 58.100 0.142 0.000 1.416 212 Y CB 0.043 38.493 38.460 -0.017 0.000 1.210 212 Y HN 0.015 nan 8.280 nan 0.000 0.528 213 V N 7.470 127.136 119.914 -0.414 0.000 2.495 213 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 213 V C -0.525 175.132 176.094 -0.730 0.000 1.031 213 V CA -0.741 61.275 62.300 -0.472 0.000 0.871 213 V CB 1.635 33.192 31.823 -0.442 0.000 0.988 213 V HN 0.904 nan 8.190 nan 0.000 0.432 214 N N 1.293 119.717 118.700 -0.460 0.000 3.545 214 N HA 0.106 4.846 4.740 -0.000 0.000 0.227 214 N C 0.358 175.799 175.510 -0.114 0.000 1.380 214 N CA 0.198 53.071 53.050 -0.296 0.000 0.892 214 N CB 1.792 40.080 38.487 -0.333 0.000 1.441 214 N HN 0.513 nan 8.380 nan 0.000 0.497 215 S N -0.214 115.461 115.700 -0.042 0.000 2.631 215 S HA 0.366 4.836 4.470 -0.000 0.000 0.217 215 S C 0.430 175.041 174.600 0.019 0.000 0.958 215 S CA -0.028 58.161 58.200 -0.018 0.000 0.920 215 S CB -0.413 62.775 63.200 -0.019 0.000 0.776 215 S HN 0.357 nan 8.310 nan 0.000 0.517 216 L N -0.088 121.167 121.223 0.055 0.000 2.350 216 L HA 0.461 4.801 4.340 -0.000 0.000 0.260 216 L C 0.897 177.861 176.870 0.156 0.000 1.015 216 L CA -0.710 54.183 54.840 0.089 0.000 0.821 216 L CB 1.957 44.075 42.059 0.099 0.000 1.370 216 L HN -0.053 nan 8.230 nan 0.000 0.416 217 S N 0.841 116.611 115.700 0.118 0.000 2.383 217 S HA 0.147 4.617 4.470 -0.000 0.000 0.227 217 S C 0.345 174.992 174.600 0.077 0.000 1.026 217 S CA 0.995 59.266 58.200 0.118 0.000 0.981 217 S CB 0.136 63.361 63.200 0.042 0.000 0.818 217 S HN 0.444 nan 8.310 nan 0.000 0.472 218 I N -0.179 120.413 120.570 0.037 0.000 3.006 218 I HA 0.422 4.592 4.170 -0.000 0.000 0.306 218 I C -2.020 174.102 176.117 0.009 0.000 1.250 218 I CA -0.606 60.655 61.300 -0.066 0.000 0.996 218 I CB 2.434 40.334 38.000 -0.167 0.000 1.261 218 I HN -0.045 nan 8.210 nan 0.000 0.442 219 D N 1.728 122.130 120.400 0.004 0.000 2.692 219 D HA 0.232 4.872 4.640 -0.000 0.000 0.303 219 D C -1.401 174.902 176.300 0.004 0.000 1.278 219 D CA -0.190 53.836 54.000 0.043 0.000 0.852 219 D CB 2.368 43.300 40.800 0.219 0.000 1.375 219 D HN 0.297 nan 8.370 nan 0.000 0.453 220 S N 0.977 116.715 115.700 0.063 0.000 2.429 220 S HA 0.129 4.599 4.470 -0.000 0.000 0.292 220 S C 1.694 176.400 174.600 0.177 0.000 1.183 220 S CA -0.163 58.109 58.200 0.121 0.000 1.088 220 S CB -0.191 63.133 63.200 0.205 0.000 1.018 220 S HN 0.381 nan 8.310 nan 0.000 0.511 221 M N 4.304 123.990 119.600 0.143 0.000 2.229 221 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 221 M C 1.854 178.250 176.300 0.159 0.000 1.063 221 M CA 1.197 56.586 55.300 0.148 0.000 1.114 221 M CB -0.330 32.347 32.600 0.127 0.000 1.387 221 M HN 0.585 nan 8.290 nan 0.000 0.420 222 V N 0.535 120.548 119.914 0.165 0.000 2.453 222 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 222 V C 2.082 178.388 176.094 0.352 0.000 1.048 222 V CA 1.669 64.113 62.300 0.239 0.000 1.049 222 V CB -0.571 31.401 31.823 0.249 0.000 0.672 222 V HN 0.456 nan 8.190 nan 0.000 0.457 223 K N -1.320 119.264 120.400 0.307 0.000 2.243 223 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 223 K C 0.861 177.669 176.600 0.348 0.000 1.051 223 K CA 0.457 56.946 56.287 0.337 0.000 0.970 223 K CB 0.099 32.746 32.500 0.245 0.000 0.755 223 K HN 0.574 nan 8.250 nan 0.000 0.465 224 H N 0.635 119.812 119.070 0.179 0.000 2.689 224 H HA 0.234 4.790 4.556 -0.000 0.000 0.346 224 H C -1.158 174.248 175.328 0.130 0.000 1.037 224 H CA -0.847 55.281 56.048 0.133 0.000 1.234 224 H CB 1.136 30.962 29.762 0.107 0.000 1.572 224 H HN -0.078 nan 8.280 nan 0.000 0.524 225 N N 3.679 122.463 118.700 0.140 0.000 2.434 225 N HA 0.033 4.773 4.740 -0.000 0.000 0.272 225 N C 0.340 175.717 175.510 -0.222 0.000 1.040 225 N CA -0.356 52.694 53.050 -0.001 0.000 0.956 225 N CB 1.365 39.908 38.487 0.093 0.000 1.108 225 N HN 0.702 nan 8.380 nan 0.000 0.481 226 N N 0.888 119.459 118.700 -0.214 0.000 2.251 226 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 226 N C -0.151 175.168 175.510 -0.318 0.000 1.019 226 N CA 0.922 53.761 53.050 -0.352 0.000 0.862 226 N CB 0.306 38.623 38.487 -0.284 0.000 0.992 226 N HN 0.514 nan 8.380 nan 0.000 0.429 227 W N 0.201 121.466 121.300 -0.059 0.000 2.781 227 W HA 0.616 5.276 4.660 -0.000 0.000 0.345 227 W C 0.125 176.614 176.519 -0.051 0.000 1.085 227 W CA -0.814 56.498 57.345 -0.055 0.000 1.198 227 W CB 1.721 31.157 29.460 -0.040 0.000 1.423 227 W HN -0.165 nan 8.180 nan 0.000 0.532 228 G N 2.690 111.639 108.800 0.247 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 -1.562 173.466 174.900 0.215 0.000 1.214 228 G CA -0.685 44.520 45.100 0.177 0.000 0.947 228 G HN 0.280 nan 8.290 nan 0.000 0.478 229 I N 1.672 122.406 120.570 0.274 0.000 2.330 229 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 229 I C 0.288 176.676 176.117 0.451 0.000 1.001 229 I CA -1.121 60.350 61.300 0.286 0.000 1.193 229 I CB 1.057 39.189 38.000 0.220 0.000 1.345 229 I HN 0.521 nan 8.210 nan 0.000 0.461 230 A N 8.193 131.258 122.820 0.409 0.000 2.304 230 A HA 0.806 5.126 4.320 -0.000 0.000 0.314 230 A C -0.508 177.366 177.584 0.482 0.000 1.187 230 A CA -0.465 51.886 52.037 0.523 0.000 0.810 230 A CB 0.758 20.011 19.000 0.421 0.000 1.183 230 A HN 0.626 nan 8.150 nan 0.000 0.487 231 I N 3.479 124.362 120.570 0.522 0.000 2.382 231 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 231 I C -1.205 175.119 176.117 0.344 0.000 1.007 231 I CA -0.373 61.158 61.300 0.385 0.000 1.142 231 I CB 1.383 39.626 38.000 0.404 0.000 1.289 231 I HN 0.466 nan 8.210 nan 0.000 0.453 232 L N 8.512 129.836 121.223 0.169 0.000 2.386 232 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 232 L C -2.455 174.427 176.870 0.021 0.000 0.993 232 L CA -1.635 53.220 54.840 0.025 0.000 0.819 232 L CB 1.729 43.708 42.059 -0.134 0.000 1.294 232 L HN 0.299 nan 8.230 nan 0.000 0.414 233 P HA 0.181 nan 4.420 nan 0.000 0.273 233 P C 0.559 177.936 177.300 0.129 0.000 1.319 233 P CA -0.020 63.115 63.100 0.058 0.000 0.885 233 P CB 0.429 32.244 31.700 0.193 0.000 1.015 234 L N 1.824 123.137 121.223 0.151 0.000 2.179 234 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 234 L C 1.160 178.136 176.870 0.177 0.000 1.096 234 L CA 0.931 55.878 54.840 0.178 0.000 0.779 234 L CB -0.224 41.969 42.059 0.224 0.000 0.922 234 L HN 0.296 nan 8.230 nan 0.000 0.443 235 A N -0.149 122.801 122.820 0.216 0.000 2.359 235 A HA 0.663 4.983 4.320 -0.000 0.000 0.303 235 A C -2.586 175.185 177.584 0.311 0.000 1.066 235 A CA -1.382 50.784 52.037 0.215 0.000 0.730 235 A CB 0.909 20.019 19.000 0.184 0.000 1.211 235 A HN -0.200 nan 8.150 nan 0.000 0.439 236 P HA 0.264 nan 4.420 nan 0.000 0.272 236 P C -0.129 177.296 177.300 0.209 0.000 1.223 236 P CA -0.385 62.899 63.100 0.305 0.000 0.784 236 P CB 0.503 32.316 31.700 0.188 0.000 0.923 237 L N 3.084 124.343 121.223 0.059 0.000 2.490 237 L HA 0.196 4.536 4.340 -0.000 0.000 0.274 237 L C 0.015 176.803 176.870 -0.137 0.000 1.201 237 L CA 1.080 55.688 54.840 -0.388 0.000 0.869 237 L CB -0.754 40.695 42.059 -1.017 0.000 1.123 237 L HN 0.347 nan 8.230 nan 0.000 0.484 238 N N 4.004 122.655 118.700 -0.082 0.000 2.308 238 N HA 0.464 5.204 4.740 -0.000 0.000 0.283 238 N C -2.028 173.522 175.510 0.067 0.000 1.105 238 N CA -0.349 52.701 53.050 -0.001 0.000 0.840 238 N CB 2.052 40.549 38.487 0.017 0.000 1.633 238 N HN 0.456 nan 8.380 nan 0.000 0.476 239 F N 2.016 121.863 119.950 -0.171 0.000 2.605 239 F HA 0.584 5.111 4.527 -0.000 0.000 0.320 239 F C 0.644 176.330 175.800 -0.190 0.000 1.159 239 F CA 0.372 58.194 58.000 -0.296 0.000 0.999 239 F CB 0.688 39.327 39.000 -0.603 0.000 1.258 239 F HN 0.770 nan 8.300 nan 0.000 0.464 240 A N 3.521 125.826 122.820 -0.859 0.000 5.138 240 A HA -0.341 3.979 4.320 -0.000 0.000 0.356 240 A C 1.182 178.517 177.584 -0.415 0.000 1.635 240 A CA 2.226 53.809 52.037 -0.756 0.000 0.691 240 A CB -2.014 16.208 19.000 -1.297 0.000 1.508 240 A HN 1.413 nan 8.150 nan 0.000 0.410 241 S N 0.274 115.734 115.700 -0.400 0.000 3.082 241 S HA 0.273 4.743 4.470 -0.000 0.000 0.253 241 S C -0.675 173.820 174.600 -0.175 0.000 0.961 241 S CA 0.037 58.108 58.200 -0.216 0.000 1.129 241 S CB 0.073 63.181 63.200 -0.154 0.000 1.083 241 S HN 0.591 nan 8.310 nan 0.000 0.605 242 E N 1.738 121.806 120.200 -0.219 0.000 2.360 242 E HA 0.148 4.498 4.350 -0.000 0.000 0.269 242 E C 1.100 177.673 176.600 -0.045 0.000 1.022 242 E CA -0.023 56.320 56.400 -0.095 0.000 0.887 242 E CB 0.908 30.602 29.700 -0.011 0.000 0.990 242 E HN 0.356 nan 8.360 nan 0.000 0.426 243 S N 1.139 116.826 115.700 -0.022 0.000 2.436 243 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 243 S C 0.820 175.428 174.600 0.013 0.000 1.014 243 S CA 0.094 58.291 58.200 -0.006 0.000 0.950 243 S CB 0.253 63.450 63.200 -0.004 0.000 0.784 243 S HN 0.205 nan 8.310 nan 0.000 0.504 244 S N 3.262 118.978 115.700 0.026 0.000 2.139 244 S HA 0.442 4.912 4.470 -0.000 0.000 0.183 244 S C -2.697 171.936 174.600 0.055 0.000 1.473 244 S CA -1.095 57.129 58.200 0.039 0.000 1.263 244 S CB 0.722 63.945 63.200 0.038 0.000 1.170 244 S HN 0.426 nan 8.310 nan 0.000 0.430 245 P HA 0.407 nan 4.420 nan 0.000 0.274 245 P C -0.346 176.974 177.300 0.034 0.000 1.237 245 P CA -0.205 62.942 63.100 0.079 0.000 0.793 245 P CB 0.617 32.377 31.700 0.100 0.000 0.977 246 E N 1.965 122.186 120.200 0.035 0.000 2.290 246 E HA 0.461 4.811 4.350 -0.000 0.000 0.274 246 E C -1.394 175.212 176.600 0.010 0.000 0.889 246 E CA -0.685 55.737 56.400 0.035 0.000 0.760 246 E CB 1.571 31.308 29.700 0.062 0.000 1.206 246 E HN 0.497 nan 8.360 nan 0.000 0.419 247 I N 0.303 120.887 120.570 0.022 0.000 2.769 247 I HA 0.644 4.814 4.170 -0.000 0.000 0.298 247 I C -2.709 173.472 176.117 0.107 0.000 1.128 247 I CA -2.793 58.517 61.300 0.017 0.000 1.031 247 I CB 2.440 40.410 38.000 -0.050 0.000 1.235 247 I HN 0.132 nan 8.210 nan 0.000 0.423 248 P HA 0.442 nan 4.420 nan 0.000 0.277 248 P C -0.870 176.428 177.300 -0.004 0.000 1.240 248 P CA -0.106 63.010 63.100 0.027 0.000 0.798 248 P CB 1.095 32.789 31.700 -0.010 0.000 0.979 249 I N 1.143 121.658 120.570 -0.093 0.000 2.418 249 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 249 I C -0.060 175.930 176.117 -0.211 0.000 1.008 249 I CA -0.285 60.898 61.300 -0.195 0.000 1.104 249 I CB 1.890 39.656 38.000 -0.389 0.000 1.264 249 I HN 0.098 nan 8.210 nan 0.000 0.438 250 T N 6.910 121.343 114.554 -0.200 0.000 2.797 250 T HA 0.541 4.891 4.350 -0.000 0.000 0.279 250 T C -0.414 174.123 174.700 -0.272 0.000 0.991 250 T CA -0.465 61.514 62.100 -0.201 0.000 0.979 250 T CB 1.328 70.112 68.868 -0.140 0.000 0.943 250 T HN 0.117 nan 8.240 nan 0.000 0.444 251 L N 3.552 124.576 121.223 -0.331 0.000 2.264 251 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 251 L C 0.502 177.226 176.870 -0.244 0.000 1.044 251 L CA 0.027 54.636 54.840 -0.385 0.000 0.807 251 L CB 1.315 42.984 42.059 -0.649 0.000 1.192 251 L HN 0.644 nan 8.230 nan 0.000 0.425 252 T N 5.111 119.567 114.554 -0.164 0.000 2.792 252 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 252 T C -0.227 174.504 174.700 0.052 0.000 0.990 252 T CA -0.247 61.825 62.100 -0.047 0.000 0.960 252 T CB 0.825 69.649 68.868 -0.073 0.000 0.939 252 T HN 0.240 nan 8.240 nan 0.000 0.439 253 I N 2.250 122.889 120.570 0.116 0.000 2.498 253 I HA 0.683 4.853 4.170 -0.000 0.000 0.290 253 I C -0.237 175.989 176.117 0.181 0.000 1.032 253 I CA -1.230 60.145 61.300 0.124 0.000 1.073 253 I CB 1.945 39.908 38.000 -0.063 0.000 1.251 253 I HN 0.647 nan 8.210 nan 0.000 0.426 254 A N 7.672 130.532 122.820 0.068 0.000 2.304 254 A HA 0.789 5.109 4.320 -0.000 0.000 0.314 254 A C -2.654 174.843 177.584 -0.144 0.000 1.187 254 A CA -1.721 50.183 52.037 -0.222 0.000 0.810 254 A CB 0.569 19.037 19.000 -0.887 0.000 1.183 254 A HN 0.326 nan 8.150 nan 0.000 0.487 255 P HA 0.231 nan 4.420 nan 0.000 0.267 255 P C -0.590 176.544 177.300 -0.277 0.000 1.200 255 P CA 0.557 63.491 63.100 -0.277 0.000 0.772 255 P CB 0.405 31.912 31.700 -0.322 0.000 0.855 256 M N 1.408 120.787 119.600 -0.367 0.000 2.386 256 M HA 0.249 4.729 4.480 -0.000 0.000 0.293 256 M C -0.219 175.859 176.300 -0.370 0.000 1.120 256 M CA -0.572 54.542 55.300 -0.309 0.000 0.909 256 M CB 1.823 34.230 32.600 -0.322 0.000 1.661 256 M HN 0.330 nan 8.290 nan 0.000 0.452 257 C N 1.406 120.470 119.300 -0.394 0.000 4.114 257 C HA -0.143 4.317 4.460 -0.000 0.000 0.300 257 C C 0.878 175.415 174.990 -0.755 0.000 1.423 257 C CA -0.171 58.309 59.018 -0.897 0.000 2.034 257 C CB -3.670 23.447 27.740 -1.038 0.000 1.299 257 C HN 1.012 nan 8.230 nan 0.000 0.727 258 C N 0.708 119.807 119.300 -0.335 0.000 2.452 258 C HA 0.764 5.224 4.460 -0.000 0.000 0.379 258 C C 0.201 175.022 174.990 -0.282 0.000 1.275 258 C CA -0.270 58.555 59.018 -0.321 0.000 2.056 258 C CB 0.477 28.167 27.740 -0.085 0.000 2.506 258 C HN 0.807 nan 8.230 nan 0.000 0.560 259 E N 2.162 122.012 120.200 -0.583 0.000 2.340 259 E HA 0.767 5.117 4.350 -0.000 0.000 0.273 259 E C -1.782 174.300 176.600 -0.864 0.000 0.891 259 E CA -0.640 55.493 56.400 -0.444 0.000 0.757 259 E CB 1.547 31.203 29.700 -0.073 0.000 1.231 259 E HN 0.616 nan 8.360 nan 0.000 0.439 260 F N 0.862 120.660 119.950 -0.253 0.000 2.551 260 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 260 F C -0.248 175.351 175.800 -0.335 0.000 1.089 260 F CA -0.729 57.020 58.000 -0.418 0.000 0.915 260 F CB 2.320 40.784 39.000 -0.894 0.000 1.186 260 F HN 0.464 nan 8.300 nan 0.000 0.456 261 N N -0.644 118.062 118.700 0.011 0.000 2.405 261 N HA 0.639 5.379 4.740 -0.000 0.000 0.285 261 N C -0.344 175.338 175.510 0.286 0.000 1.262 261 N CA -0.366 52.760 53.050 0.126 0.000 0.773 261 N CB 2.069 40.578 38.487 0.037 0.000 1.490 261 N HN 0.930 nan 8.380 nan 0.000 0.486 262 G N 0.533 109.514 108.800 0.302 0.000 2.401 262 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.283 262 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.283 262 G C -0.645 174.430 174.900 0.292 0.000 1.117 262 G CA -0.369 44.927 45.100 0.327 0.000 1.051 262 G HN 0.443 nan 8.290 nan 0.000 0.510 263 L N 0.223 121.572 121.223 0.210 0.000 2.455 263 L HA 0.755 5.095 4.340 -0.000 0.000 0.272 263 L C 0.773 177.653 176.870 0.015 0.000 1.174 263 L CA 0.459 55.279 54.840 -0.033 0.000 0.869 263 L CB 0.299 42.300 42.059 -0.096 0.000 1.130 263 L HN 0.684 nan 8.230 nan 0.000 0.474 264 R N 2.309 122.821 120.500 0.019 0.000 3.519 264 R HA 0.483 4.823 4.340 -0.000 0.000 0.258 264 R C -0.753 175.610 176.300 0.105 0.000 1.147 264 R CA -0.836 55.294 56.100 0.049 0.000 0.950 264 R CB -0.084 30.238 30.300 0.037 0.000 1.538 264 R HN 0.620 nan 8.270 nan 0.000 0.427 265 N N 1.190 119.926 118.700 0.060 0.000 2.399 265 N HA 0.065 4.805 4.740 -0.000 0.000 0.250 265 N C -0.269 175.166 175.510 -0.124 0.000 1.272 265 N CA -0.363 52.710 53.050 0.039 0.000 0.928 265 N CB 0.901 39.385 38.487 -0.005 0.000 1.158 265 N HN 0.485 nan 8.380 nan 0.000 0.463 266 I N 0.236 120.562 120.570 -0.406 0.000 2.529 266 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 266 I C 0.027 175.962 176.117 -0.304 0.000 1.082 266 I CA -0.142 60.758 61.300 -0.666 0.000 1.406 266 I CB 0.525 37.859 38.000 -1.111 0.000 1.405 266 I HN 0.472 nan 8.210 nan 0.000 0.548 267 T N 8.577 123.019 114.554 -0.186 0.000 2.853 267 T HA 0.256 4.606 4.350 -0.000 0.000 0.298 267 T C -0.008 174.546 174.700 -0.243 0.000 0.978 267 T CA 0.043 62.086 62.100 -0.095 0.000 1.152 267 T CB -0.010 68.930 68.868 0.119 0.000 0.914 267 T HN 0.345 nan 8.240 nan 0.000 0.539 268 L N 6.558 127.660 121.223 -0.201 0.000 2.408 268 L HA 0.344 4.684 4.340 -0.000 0.000 0.257 268 L C -1.855 174.914 176.870 -0.169 0.000 1.053 268 L CA -1.826 52.874 54.840 -0.233 0.000 0.922 268 L CB 0.637 42.591 42.059 -0.174 0.000 1.261 268 L HN 0.451 nan 8.230 nan 0.000 0.458 269 P HA 0.180 nan 4.420 nan 0.000 0.277 269 P C -0.580 176.692 177.300 -0.048 0.000 1.240 269 P CA -0.682 62.373 63.100 -0.076 0.000 0.798 269 P CB 0.833 32.567 31.700 0.056 0.000 0.979 270 R N 2.346 122.823 120.500 -0.039 0.000 2.272 270 R HA 0.200 4.540 4.340 -0.000 0.000 0.334 270 R C 0.256 176.608 176.300 0.086 0.000 1.117 270 R CA -0.104 55.995 56.100 -0.003 0.000 0.966 270 R CB -0.575 29.709 30.300 -0.027 0.000 1.049 270 R HN 0.510 nan 8.270 nan 0.000 0.477 271 L N 2.581 123.852 121.223 0.080 0.000 2.554 271 L HA 0.143 4.483 4.340 -0.000 0.000 0.225 271 L C 0.361 177.270 176.870 0.065 0.000 1.104 271 L CA 0.252 55.160 54.840 0.114 0.000 0.866 271 L CB 0.279 42.396 42.059 0.097 0.000 1.047 271 L HN 0.599 nan 8.230 nan 0.000 0.468 272 Q N 0.000 119.822 119.800 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