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 1rkx_1_D DATA FIRST_RESID 2 DATA SEQUENCE INNSFWQGKR VFVTGHTGFK GGWLSLWLQT MGATVKGYSL TAPTVPSLFE DATA SEQUENCE TARVADGMQS EIGDIRDQNK LLESIREFQP EIVFHMAAQP LVRLSYSEPV DATA SEQUENCE ETYSTNVMGT VYLLEAIRHV GGVKAVVNIT SDKCYDNKEW IWGYRENEAM DATA SEQUENCE GGYDPYSNSK GCAELVTSSY RNSFFNPANY GQHGTAVATV RAGNVIGGGD DATA SEQUENCE WALDRIVPDI LRAFEQSQPV IIRNPHAIRP WQHVLEPLSG YLLLAQKLYT DATA SEQUENCE DGAEYAEGWN FGPNDADATP VKNIVEQMVK YWGEGASWQL XXXXXXXXXH DATA SEQUENCE YLKLDCSKAK MQLGWHPRWN LNTTLEYIVG WHKNWLSGTD MHEYSITEIN DATA SEQUENCE NYMNTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.238 176.117 0.201 0.000 1.063 2 I CA 0.000 61.397 61.300 0.162 0.000 1.566 2 I CB 0.000 38.102 38.000 0.170 0.000 1.214 3 N N 5.604 124.434 118.700 0.217 0.000 2.500 3 N HA 0.243 4.978 4.740 -0.008 0.000 0.236 3 N C 0.852 176.569 175.510 0.345 0.000 1.022 3 N CA -0.404 52.769 53.050 0.204 0.000 0.935 3 N CB 0.971 39.516 38.487 0.097 0.000 1.147 3 N HN 0.396 nan 8.380 nan 0.000 0.512 4 N N 1.367 120.248 118.700 0.301 0.000 2.149 4 N HA -0.193 4.542 4.740 -0.008 0.000 0.188 4 N C 1.727 177.389 175.510 0.253 0.000 1.019 4 N CA 1.452 54.692 53.050 0.316 0.000 0.857 4 N CB -0.204 38.414 38.487 0.219 0.000 0.997 4 N HN 0.624 nan 8.380 nan 0.000 0.426 5 S N 0.365 116.168 115.700 0.171 0.000 2.419 5 S HA -0.119 4.346 4.470 -0.008 0.000 0.233 5 S C 1.879 176.512 174.600 0.054 0.000 1.016 5 S CA 0.422 58.683 58.200 0.101 0.000 0.974 5 S CB -0.707 62.539 63.200 0.076 0.000 0.786 5 S HN 0.382 nan 8.310 nan 0.000 0.492 6 F N 1.161 121.050 119.950 -0.101 0.000 2.128 6 F HA 0.118 4.640 4.527 -0.008 0.000 0.295 6 F C 1.738 177.296 175.800 -0.403 0.000 1.100 6 F CA 0.923 58.728 58.000 -0.324 0.000 1.260 6 F CB -0.479 38.214 39.000 -0.513 0.000 1.009 6 F HN 0.178 nan 8.300 nan 0.000 0.476 7 W N 0.690 122.001 121.300 0.019 0.000 2.519 7 W HA -0.007 4.647 4.660 -0.009 0.000 0.266 7 W C 0.944 177.399 176.519 -0.107 0.000 1.253 7 W CA 0.087 57.392 57.345 -0.067 0.000 1.274 7 W CB -0.729 28.787 29.460 0.093 0.000 1.114 7 W HN -0.086 nan 8.180 nan 0.000 0.596 8 Q N 0.763 120.615 119.800 0.088 0.000 2.262 8 Q HA 0.236 4.571 4.340 -0.008 0.000 0.298 8 Q C 1.288 177.274 176.000 -0.023 0.000 1.083 8 Q CA 1.710 57.545 55.803 0.054 0.000 0.962 8 Q CB 0.370 29.131 28.738 0.038 0.000 1.104 8 Q HN 0.352 nan 8.270 nan 0.000 0.376 9 G N 3.104 111.918 108.800 0.023 0.000 2.212 9 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.266 9 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.266 9 G C -0.136 174.749 174.900 -0.026 0.000 0.978 9 G CA 0.249 45.349 45.100 -0.001 0.000 0.632 9 G HN 0.510 nan 8.290 nan 0.000 0.537 10 K N 0.866 121.234 120.400 -0.052 0.000 2.401 10 K HA 0.253 4.569 4.320 -0.008 0.000 0.278 10 K C 0.819 177.480 176.600 0.101 0.000 1.018 10 K CA -0.141 56.102 56.287 -0.072 0.000 0.981 10 K CB 0.472 32.860 32.500 -0.187 0.000 0.933 10 K HN 0.417 nan 8.250 nan 0.000 0.477 11 R N 1.770 122.317 120.500 0.077 0.000 2.220 11 R HA 0.232 4.567 4.340 -0.008 0.000 0.340 11 R C -0.432 176.104 176.300 0.393 0.000 1.076 11 R CA -0.426 55.761 56.100 0.144 0.000 0.920 11 R CB 0.519 30.656 30.300 -0.271 0.000 1.062 11 R HN 0.173 nan 8.270 nan 0.000 0.469 12 V N 4.758 125.024 119.914 0.587 0.000 2.417 12 V HA 0.323 4.438 4.120 -0.008 0.000 0.291 12 V C -0.581 175.841 176.094 0.547 0.000 1.024 12 V CA -0.821 61.819 62.300 0.566 0.000 0.861 12 V CB 1.353 33.480 31.823 0.508 0.000 0.985 12 V HN 0.515 nan 8.190 nan 0.000 0.436 13 F N 5.236 125.394 119.950 0.347 0.000 2.415 13 F HA 0.719 5.240 4.527 -0.009 0.000 0.348 13 F C -0.314 175.589 175.800 0.172 0.000 1.119 13 F CA -0.457 57.623 58.000 0.132 0.000 1.069 13 F CB 1.495 40.600 39.000 0.175 0.000 1.124 13 F HN 0.263 nan 8.300 nan 0.000 0.472 14 V N 5.056 124.781 119.914 -0.316 0.000 2.409 14 V HA 0.296 4.411 4.120 -0.008 0.000 0.290 14 V C -0.173 175.800 176.094 -0.201 0.000 1.017 14 V CA -0.757 61.490 62.300 -0.088 0.000 0.841 14 V CB 1.601 33.417 31.823 -0.012 0.000 1.003 14 V HN 0.856 nan 8.190 nan 0.000 0.426 15 T N 0.718 115.292 114.554 0.034 0.000 2.910 15 T HA 0.565 4.910 4.350 -0.008 0.000 0.293 15 T C 1.074 175.861 174.700 0.145 0.000 1.015 15 T CA 0.427 62.618 62.100 0.151 0.000 1.094 15 T CB 1.415 70.520 68.868 0.395 0.000 0.968 15 T HN 1.934 nan 8.240 nan 0.000 0.521 16 G N 2.268 111.160 108.800 0.155 0.000 2.147 16 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.244 16 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.244 16 G C 0.639 175.565 174.900 0.044 0.000 1.005 16 G CA 0.577 45.715 45.100 0.064 0.000 0.713 16 G HN 1.308 nan 8.290 nan 0.000 0.515 17 H N -0.159 118.867 119.070 -0.073 0.000 2.521 17 H HA -0.033 4.518 4.556 -0.008 0.000 0.286 17 H C 1.964 177.263 175.328 -0.047 0.000 1.034 17 H CA 1.821 57.842 56.048 -0.045 0.000 1.278 17 H CB -0.785 28.954 29.762 -0.038 0.000 1.386 17 H HN 0.666 nan 8.280 nan 0.000 0.567 18 T N -2.587 111.530 114.554 -0.728 0.000 3.129 18 T HA 0.311 4.656 4.350 -0.008 0.000 0.251 18 T C 1.129 175.653 174.700 -0.292 0.000 1.117 18 T CA -0.001 61.587 62.100 -0.853 0.000 1.034 18 T CB -0.083 68.066 68.868 -1.198 0.000 0.968 18 T HN 0.437 nan 8.240 nan 0.000 0.526 19 G N -0.027 108.701 108.800 -0.120 0.000 2.568 19 G HA2 0.479 4.434 3.960 -0.008 0.000 0.293 19 G HA3 0.479 4.434 3.960 -0.008 0.000 0.293 19 G C 0.094 175.075 174.900 0.136 0.000 1.347 19 G CA -0.837 44.277 45.100 0.023 0.000 1.039 19 G HN 0.065 nan 8.290 nan 0.000 0.523 20 F N 0.330 120.296 119.950 0.027 0.000 2.031 20 F HA -0.010 4.511 4.527 -0.009 0.000 0.295 20 F C 2.659 178.546 175.800 0.145 0.000 1.133 20 F CA 2.010 60.050 58.000 0.066 0.000 1.188 20 F CB -0.225 38.789 39.000 0.024 0.000 0.974 20 F HN 0.383 nan 8.300 nan 0.000 0.473 21 K N -0.183 120.150 120.400 -0.111 0.000 2.057 21 K HA -0.055 4.261 4.320 -0.008 0.000 0.206 21 K C 2.354 178.916 176.600 -0.063 0.000 1.050 21 K CA 1.139 57.298 56.287 -0.214 0.000 0.935 21 K CB -0.956 31.506 32.500 -0.064 0.000 0.715 21 K HN 0.474 nan 8.250 nan 0.000 0.439 22 G N 0.878 109.678 108.800 0.000 0.000 2.422 22 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.218 22 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.218 22 G C 1.532 176.452 174.900 0.033 0.000 1.146 22 G CA 0.983 46.095 45.100 0.020 0.000 0.769 22 G HN 0.415 nan 8.290 nan 0.000 0.547 23 G N -0.061 108.753 108.800 0.024 0.000 2.404 23 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.215 23 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.215 23 G C 1.574 176.427 174.900 -0.079 0.000 1.174 23 G CA 0.699 45.799 45.100 -0.000 0.000 0.780 23 G HN 0.484 nan 8.290 nan 0.000 0.537 24 W N 0.076 121.296 121.300 -0.133 0.000 2.358 24 W HA 0.054 4.709 4.660 -0.008 0.000 0.303 24 W C 2.419 178.891 176.519 -0.078 0.000 1.208 24 W CA 0.501 57.755 57.345 -0.151 0.000 1.274 24 W CB -0.374 28.897 29.460 -0.315 0.000 1.138 24 W HN 0.198 nan 8.180 nan 0.000 0.515 25 L N 0.041 121.321 121.223 0.094 0.000 2.046 25 L HA -0.180 4.156 4.340 -0.008 0.000 0.208 25 L C 2.325 179.161 176.870 -0.056 0.000 1.077 25 L CA 2.135 56.946 54.840 -0.049 0.000 0.747 25 L CB -1.151 40.768 42.059 -0.232 0.000 0.896 25 L HN -0.231 nan 8.230 nan 0.000 0.432 26 S N -0.419 115.272 115.700 -0.015 0.000 2.368 26 S HA -0.153 4.312 4.470 -0.008 0.000 0.225 26 S C 1.941 176.565 174.600 0.041 0.000 1.030 26 S CA 1.667 59.875 58.200 0.013 0.000 0.999 26 S CB -0.476 62.774 63.200 0.083 0.000 0.844 26 S HN 0.443 nan 8.310 nan 0.000 0.459 27 L N -0.160 121.088 121.223 0.042 0.000 2.046 27 L HA -0.139 4.196 4.340 -0.008 0.000 0.208 27 L C 2.473 179.403 176.870 0.099 0.000 1.077 27 L CA 1.209 56.067 54.840 0.030 0.000 0.747 27 L CB -0.430 41.585 42.059 -0.073 0.000 0.896 27 L HN 0.460 nan 8.230 nan 0.000 0.432 28 W N 0.947 122.194 121.300 -0.088 0.000 2.355 28 W HA -0.179 4.476 4.660 -0.008 0.000 0.309 28 W C 2.299 178.712 176.519 -0.177 0.000 1.206 28 W CA 1.360 58.627 57.345 -0.129 0.000 1.284 28 W CB -0.621 28.719 29.460 -0.200 0.000 1.145 28 W HN 0.066 nan 8.180 nan 0.000 0.502 29 L N 0.264 121.495 121.223 0.013 0.000 2.042 29 L HA -0.289 4.046 4.340 -0.008 0.000 0.210 29 L C 2.678 179.575 176.870 0.046 0.000 1.076 29 L CA 1.706 56.476 54.840 -0.116 0.000 0.749 29 L CB -1.006 40.964 42.059 -0.148 0.000 0.893 29 L HN 0.017 nan 8.230 nan 0.000 0.432 30 Q N -0.527 119.318 119.800 0.075 0.000 2.061 30 Q HA -0.220 4.115 4.340 -0.008 0.000 0.204 30 Q C 2.264 178.329 176.000 0.108 0.000 0.984 30 Q CA 2.258 58.119 55.803 0.097 0.000 0.846 30 Q CB -0.414 28.383 28.738 0.097 0.000 0.902 30 Q HN 0.654 nan 8.270 nan 0.000 0.421 31 T N -1.295 113.325 114.554 0.110 0.000 2.881 31 T HA -0.099 4.246 4.350 -0.008 0.000 0.270 31 T C 1.604 176.386 174.700 0.136 0.000 1.068 31 T CA 1.006 63.170 62.100 0.106 0.000 1.131 31 T CB -0.102 68.811 68.868 0.075 0.000 0.871 31 T HN 0.156 nan 8.240 nan 0.000 0.479 32 M N 0.675 120.374 119.600 0.165 0.000 2.494 32 M HA 0.326 4.801 4.480 -0.008 0.000 0.232 32 M C 1.678 178.093 176.300 0.191 0.000 1.137 32 M CA 0.504 55.921 55.300 0.195 0.000 1.012 32 M CB 0.152 32.879 32.600 0.213 0.000 1.567 32 M HN 0.594 nan 8.290 nan 0.000 0.486 33 G N 1.012 109.903 108.800 0.150 0.000 2.143 33 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.249 33 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.249 33 G C 0.170 175.156 174.900 0.143 0.000 0.981 33 G CA 0.109 45.288 45.100 0.132 0.000 0.665 33 G HN 0.671 nan 8.290 nan 0.000 0.528 34 A N -0.320 122.606 122.820 0.177 0.000 2.332 34 A HA 0.714 5.029 4.320 -0.008 0.000 0.258 34 A C 0.698 178.390 177.584 0.180 0.000 1.087 34 A CA 0.888 53.048 52.037 0.204 0.000 0.802 34 A CB 0.514 19.683 19.000 0.281 0.000 1.042 34 A HN 0.753 nan 8.150 nan 0.000 0.489 35 T N 1.889 116.569 114.554 0.209 0.000 2.811 35 T HA 0.467 4.812 4.350 -0.008 0.000 0.309 35 T C -0.284 174.631 174.700 0.358 0.000 1.005 35 T CA -0.133 62.116 62.100 0.248 0.000 0.955 35 T CB -0.012 68.998 68.868 0.236 0.000 0.970 35 T HN 0.415 nan 8.240 nan 0.000 0.496 36 V N 4.001 124.046 119.914 0.220 0.000 2.547 36 V HA 0.588 4.703 4.120 -0.008 0.000 0.299 36 V C 0.115 176.129 176.094 -0.133 0.000 1.040 36 V CA -0.975 61.389 62.300 0.106 0.000 0.913 36 V CB 1.861 33.718 31.823 0.057 0.000 0.992 36 V HN 0.669 nan 8.190 nan 0.000 0.449 37 K N 2.149 122.280 120.400 -0.449 0.000 2.397 37 K HA 0.731 5.046 4.320 -0.008 0.000 0.253 37 K C -0.283 175.881 176.600 -0.726 0.000 0.932 37 K CA -0.394 55.485 56.287 -0.680 0.000 0.795 37 K CB 2.046 33.789 32.500 -1.263 0.000 1.159 37 K HN 0.938 nan 8.250 nan 0.000 0.424 38 G N 2.129 110.446 108.800 -0.804 0.000 2.453 38 G HA2 0.431 4.386 3.960 -0.008 0.000 0.323 38 G HA3 0.431 4.386 3.960 -0.008 0.000 0.323 38 G C -2.134 172.226 174.900 -0.901 0.000 1.198 38 G CA -0.478 43.891 45.100 -1.219 0.000 0.959 38 G HN 0.576 nan 8.290 nan 0.000 0.482 39 Y N 1.306 121.233 120.300 -0.621 0.000 2.322 39 Y HA 0.586 5.131 4.550 -0.008 0.000 0.324 39 Y C -0.278 175.664 175.900 0.070 0.000 1.027 39 Y CA -0.444 57.553 58.100 -0.171 0.000 1.179 39 Y CB 1.515 39.911 38.460 -0.107 0.000 1.136 39 Y HN 0.665 nan 8.280 nan 0.000 0.449 40 S N 4.229 119.892 115.700 -0.062 0.000 2.643 40 S HA 0.580 5.046 4.470 -0.008 0.000 0.270 40 S C -1.195 173.268 174.600 -0.228 0.000 1.166 40 S CA -0.975 57.170 58.200 -0.090 0.000 0.815 40 S CB 1.319 64.424 63.200 -0.158 0.000 1.139 40 S HN 0.601 nan 8.310 nan 0.000 0.472 41 L N 1.189 122.308 121.223 -0.174 0.000 2.469 41 L HA 0.427 4.762 4.340 -0.008 0.000 0.253 41 L C 0.658 177.395 176.870 -0.222 0.000 1.143 41 L CA -0.611 54.132 54.840 -0.163 0.000 0.804 41 L CB 0.372 42.375 42.059 -0.093 0.000 1.214 41 L HN 0.602 nan 8.230 nan 0.000 0.476 42 T N 1.215 115.661 114.554 -0.181 0.000 2.937 42 T HA 0.121 4.466 4.350 -0.008 0.000 0.316 42 T C 0.363 174.926 174.700 -0.229 0.000 1.079 42 T CA -0.385 61.593 62.100 -0.204 0.000 1.131 42 T CB 0.608 69.411 68.868 -0.109 0.000 1.000 42 T HN 0.657 nan 8.240 nan 0.000 0.549 43 A N 5.661 128.301 122.820 -0.301 0.000 2.608 43 A HA 0.104 4.419 4.320 -0.008 0.000 0.239 43 A C -0.112 177.409 177.584 -0.105 0.000 1.018 43 A CA -0.796 51.105 52.037 -0.226 0.000 0.766 43 A CB -0.137 18.801 19.000 -0.104 0.000 0.928 43 A HN 0.708 nan 8.150 nan 0.000 0.512 44 P HA -0.041 nan 4.420 nan 0.000 0.225 44 P C 0.475 177.768 177.300 -0.012 0.000 1.148 44 P CA 1.828 64.907 63.100 -0.035 0.000 0.779 44 P CB -0.174 31.514 31.700 -0.021 0.000 0.780 45 T N -3.833 110.720 114.554 -0.001 0.000 2.816 45 T HA 0.560 4.905 4.350 -0.008 0.000 0.299 45 T C -1.110 173.562 174.700 -0.047 0.000 1.230 45 T CA -0.782 61.318 62.100 0.000 0.000 1.007 45 T CB 2.109 71.013 68.868 0.060 0.000 1.289 45 T HN -0.237 nan 8.240 nan 0.000 0.508 46 V N 2.899 122.757 119.914 -0.092 0.000 2.482 46 V HA 0.562 4.677 4.120 -0.008 0.000 0.295 46 V C -1.890 174.038 176.094 -0.277 0.000 1.026 46 V CA -1.321 60.880 62.300 -0.166 0.000 0.856 46 V CB 1.422 33.190 31.823 -0.091 0.000 1.001 46 V HN 1.035 nan 8.190 nan 0.000 0.424 47 P HA 0.509 nan 4.420 nan 0.000 0.277 47 P C -0.595 176.274 177.300 -0.719 0.000 1.276 47 P CA -0.223 62.407 63.100 -0.783 0.000 0.788 47 P CB 1.147 32.096 31.700 -1.253 0.000 1.114 48 S N -1.508 113.916 115.700 -0.459 0.000 2.556 48 S HA 0.222 4.687 4.470 -0.008 0.000 0.271 48 S C 0.484 175.226 174.600 0.236 0.000 1.135 48 S CA -0.750 57.479 58.200 0.049 0.000 0.858 48 S CB 1.215 64.473 63.200 0.097 0.000 1.114 48 S HN 0.314 nan 8.310 nan 0.000 0.468 49 L N 1.470 122.946 121.223 0.421 0.000 2.083 49 L HA 0.148 4.483 4.340 -0.008 0.000 0.209 49 L C 1.941 178.920 176.870 0.183 0.000 1.083 49 L CA 1.863 56.887 54.840 0.306 0.000 0.752 49 L CB -1.041 41.095 42.059 0.129 0.000 0.899 49 L HN 0.837 nan 8.230 nan 0.000 0.433 50 F N 0.618 120.583 119.950 0.025 0.000 2.063 50 F HA -0.274 4.248 4.527 -0.008 0.000 0.298 50 F C 2.391 178.190 175.800 -0.002 0.000 1.109 50 F CA 2.299 60.284 58.000 -0.025 0.000 1.212 50 F CB -0.200 38.757 39.000 -0.073 0.000 0.973 50 F HN 0.207 nan 8.300 nan 0.000 0.480 51 E N -0.494 119.726 120.200 0.033 0.000 2.086 51 E HA -0.105 4.240 4.350 -0.008 0.000 0.190 51 E C 2.362 178.947 176.600 -0.025 0.000 0.975 51 E CA 1.759 58.119 56.400 -0.066 0.000 0.813 51 E CB -1.136 28.571 29.700 0.012 0.000 0.768 51 E HN 0.559 nan 8.360 nan 0.000 0.457 52 T N -0.468 114.121 114.554 0.058 0.000 2.788 52 T HA -0.008 4.337 4.350 -0.008 0.000 0.268 52 T C 1.784 176.570 174.700 0.143 0.000 1.044 52 T CA 1.316 63.501 62.100 0.142 0.000 1.139 52 T CB -0.087 68.928 68.868 0.245 0.000 0.867 52 T HN 0.098 nan 8.240 nan 0.000 0.454 53 A N 0.593 123.486 122.820 0.121 0.000 2.379 53 A HA 0.422 4.737 4.320 -0.008 0.000 0.236 53 A C 0.632 178.280 177.584 0.106 0.000 1.272 53 A CA -0.519 51.588 52.037 0.116 0.000 0.886 53 A CB -0.235 18.788 19.000 0.038 0.000 0.962 53 A HN 0.264 nan 8.150 nan 0.000 0.504 54 R N -1.158 119.316 120.500 -0.042 0.000 3.251 54 R HA -0.153 4.182 4.340 -0.008 0.000 0.249 54 R C 0.851 177.044 176.300 -0.178 0.000 0.949 54 R CA 0.790 56.788 56.100 -0.170 0.000 0.645 54 R CB -3.017 27.163 30.300 -0.199 0.000 1.065 54 R HN 0.350 nan 8.270 nan 0.000 0.452 55 V N -0.315 119.427 119.914 -0.287 0.000 2.392 55 V HA -0.301 3.814 4.120 -0.008 0.000 0.249 55 V C 2.509 178.505 176.094 -0.163 0.000 1.059 55 V CA 2.400 64.595 62.300 -0.176 0.000 1.051 55 V CB -0.409 31.375 31.823 -0.064 0.000 0.658 55 V HN 0.657 nan 8.190 nan 0.000 0.455 56 A N -0.194 122.370 122.820 -0.428 0.000 1.969 56 A HA -0.201 4.114 4.320 -0.008 0.000 0.218 56 A C 1.910 179.451 177.584 -0.071 0.000 1.169 56 A CA 1.659 53.614 52.037 -0.136 0.000 0.635 56 A CB -0.554 18.349 19.000 -0.161 0.000 0.810 56 A HN 0.533 nan 8.150 nan 0.000 0.445 57 D N 0.100 120.418 120.400 -0.136 0.000 2.190 57 D HA -0.102 4.533 4.640 -0.008 0.000 0.200 57 D C 1.651 177.919 176.300 -0.054 0.000 0.992 57 D CA 1.569 55.506 54.000 -0.105 0.000 0.854 57 D CB -0.463 40.232 40.800 -0.176 0.000 0.936 57 D HN 0.459 nan 8.370 nan 0.000 0.462 58 G N -0.445 108.342 108.800 -0.022 0.000 3.434 58 G HA2 0.388 4.343 3.960 -0.008 0.000 0.258 58 G HA3 0.388 4.343 3.960 -0.008 0.000 0.258 58 G C 0.461 175.389 174.900 0.047 0.000 1.128 58 G CA -0.150 44.966 45.100 0.027 0.000 0.792 58 G HN 0.261 nan 8.290 nan 0.000 0.539 59 M N -2.968 116.655 119.600 0.038 0.000 2.924 59 M HA 0.504 4.979 4.480 -0.008 0.000 0.271 59 M C -1.542 174.771 176.300 0.022 0.000 1.280 59 M CA -0.997 54.324 55.300 0.036 0.000 0.813 59 M CB 1.425 34.043 32.600 0.030 0.000 1.658 59 M HN -0.181 nan 8.290 nan 0.000 0.467 60 Q N 1.728 121.517 119.800 -0.019 0.000 2.349 60 Q HA 0.414 4.749 4.340 -0.008 0.000 0.254 60 Q C -1.335 174.610 176.000 -0.092 0.000 0.980 60 Q CA -0.163 55.622 55.803 -0.031 0.000 0.924 60 Q CB 1.246 29.958 28.738 -0.042 0.000 1.209 60 Q HN 0.681 nan 8.270 nan 0.000 0.445 61 S N 3.961 119.662 115.700 0.002 0.000 2.456 61 S HA 0.281 4.746 4.470 -0.008 0.000 0.316 61 S C -1.086 173.547 174.600 0.056 0.000 1.089 61 S CA -0.588 57.644 58.200 0.054 0.000 1.101 61 S CB 1.113 64.522 63.200 0.349 0.000 0.995 61 S HN 0.743 nan 8.310 nan 0.000 0.468 62 E N 4.869 125.056 120.200 -0.021 0.000 2.187 62 E HA 0.410 4.755 4.350 -0.008 0.000 0.268 62 E C -0.971 175.577 176.600 -0.088 0.000 0.896 62 E CA -0.814 55.583 56.400 -0.006 0.000 0.766 62 E CB 0.783 30.518 29.700 0.059 0.000 1.142 62 E HN 0.507 nan 8.360 nan 0.000 0.408 63 I N 3.598 124.098 120.570 -0.116 0.000 2.315 63 I HA 0.524 4.689 4.170 -0.008 0.000 0.291 63 I C 0.525 176.443 176.117 -0.331 0.000 1.006 63 I CA -0.045 61.132 61.300 -0.206 0.000 1.265 63 I CB 0.511 38.440 38.000 -0.117 0.000 1.387 63 I HN 0.652 nan 8.210 nan 0.000 0.475 64 G N 5.198 113.641 108.800 -0.595 0.000 2.646 64 G HA2 0.251 4.206 3.960 -0.008 0.000 0.291 64 G HA3 0.251 4.206 3.960 -0.008 0.000 0.291 64 G C -1.889 172.766 174.900 -0.408 0.000 1.445 64 G CA -0.503 44.245 45.100 -0.587 0.000 0.814 64 G HN 0.411 nan 8.290 nan 0.000 0.495 65 D N 0.514 120.909 120.400 -0.008 0.000 2.198 65 D HA 0.219 4.854 4.640 -0.008 0.000 0.245 65 D C 1.883 178.420 176.300 0.395 0.000 1.079 65 D CA -0.632 53.457 54.000 0.149 0.000 0.854 65 D CB 1.563 42.431 40.800 0.112 0.000 1.148 65 D HN 0.394 nan 8.370 nan 0.000 0.456 66 I N 1.020 121.844 120.570 0.423 0.000 3.176 66 I HA -0.035 4.130 4.170 -0.008 0.000 0.275 66 I C 1.486 177.824 176.117 0.369 0.000 1.298 66 I CA 0.397 61.950 61.300 0.421 0.000 1.445 66 I CB 0.000 38.222 38.000 0.370 0.000 1.075 66 I HN 0.086 nan 8.210 nan 0.000 0.482 67 R N 0.884 121.575 120.500 0.319 0.000 2.310 67 R HA 0.055 4.390 4.340 -0.008 0.000 0.202 67 R C 0.298 176.725 176.300 0.213 0.000 0.933 67 R CA 0.150 56.474 56.100 0.373 0.000 1.054 67 R CB -0.144 30.310 30.300 0.257 0.000 0.985 67 R HN 0.316 nan 8.270 nan 0.000 0.489 68 D N 1.285 121.764 120.400 0.131 0.000 2.494 68 D HA -0.020 4.615 4.640 -0.008 0.000 0.217 68 D C 0.772 176.996 176.300 -0.127 0.000 1.153 68 D CA 0.034 54.041 54.000 0.012 0.000 0.954 68 D CB 0.790 41.650 40.800 0.100 0.000 1.034 68 D HN 0.099 nan 8.370 nan 0.000 0.518 69 Q N 3.124 122.639 119.800 -0.475 0.000 2.096 69 Q HA -0.295 4.040 4.340 -0.008 0.000 0.208 69 Q C 1.270 177.109 176.000 -0.268 0.000 0.993 69 Q CA 1.858 57.279 55.803 -0.638 0.000 0.862 69 Q CB 0.121 28.243 28.738 -1.027 0.000 0.915 69 Q HN 0.373 nan 8.270 nan 0.000 0.416 70 N N 0.052 118.640 118.700 -0.186 0.000 2.171 70 N HA -0.148 4.587 4.740 -0.008 0.000 0.184 70 N C 1.590 177.071 175.510 -0.048 0.000 1.021 70 N CA 1.385 54.375 53.050 -0.100 0.000 0.854 70 N CB -0.029 38.413 38.487 -0.075 0.000 0.994 70 N HN 0.173 nan 8.380 nan 0.000 0.426 71 K N -0.234 120.164 120.400 -0.003 0.000 2.097 71 K HA -0.119 4.196 4.320 -0.008 0.000 0.206 71 K C 1.824 178.456 176.600 0.055 0.000 1.049 71 K CA 0.892 57.227 56.287 0.081 0.000 0.933 71 K CB -0.185 32.418 32.500 0.171 0.000 0.717 71 K HN 0.175 nan 8.250 nan 0.000 0.442 72 L N 1.335 122.519 121.223 -0.065 0.000 2.056 72 L HA -0.112 4.223 4.340 -0.008 0.000 0.207 72 L C 2.054 178.786 176.870 -0.229 0.000 1.078 72 L CA 1.311 55.956 54.840 -0.325 0.000 0.749 72 L CB -0.703 41.179 42.059 -0.294 0.000 0.901 72 L HN 0.249 nan 8.230 nan 0.000 0.433 73 L N -0.020 121.119 121.223 -0.140 0.000 1.989 73 L HA -0.220 4.115 4.340 -0.008 0.000 0.211 73 L C 2.504 179.320 176.870 -0.090 0.000 1.071 73 L CA 2.329 57.104 54.840 -0.108 0.000 0.749 73 L CB -0.993 41.023 42.059 -0.071 0.000 0.890 73 L HN 0.502 nan 8.230 nan 0.000 0.431 74 E N -0.784 119.387 120.200 -0.049 0.000 2.110 74 E HA -0.215 4.130 4.350 -0.008 0.000 0.193 74 E C 2.334 178.940 176.600 0.010 0.000 0.988 74 E CA 1.630 58.024 56.400 -0.010 0.000 0.804 74 E CB -0.604 29.108 29.700 0.020 0.000 0.745 74 E HN 0.546 nan 8.360 nan 0.000 0.458 75 S N -0.882 114.825 115.700 0.013 0.000 2.382 75 S HA -0.064 4.401 4.470 -0.008 0.000 0.228 75 S C 1.930 176.514 174.600 -0.027 0.000 1.027 75 S CA 1.271 59.526 58.200 0.092 0.000 0.991 75 S CB -0.308 63.012 63.200 0.200 0.000 0.823 75 S HN 0.398 nan 8.310 nan 0.000 0.469 76 I N 0.802 121.202 120.570 -0.284 0.000 2.333 76 I HA -0.051 4.114 4.170 -0.008 0.000 0.246 76 I C 2.771 178.805 176.117 -0.138 0.000 1.106 76 I CA 0.890 61.927 61.300 -0.439 0.000 1.411 76 I CB -0.361 37.308 38.000 -0.552 0.000 1.082 76 I HN 0.288 nan 8.210 nan 0.000 0.420 77 R N 1.116 121.566 120.500 -0.084 0.000 2.081 77 R HA -0.229 4.106 4.340 -0.008 0.000 0.235 77 R C 2.316 178.623 176.300 0.012 0.000 1.131 77 R CA 1.668 57.749 56.100 -0.032 0.000 0.960 77 R CB -0.248 30.038 30.300 -0.024 0.000 0.856 77 R HN 0.247 nan 8.270 nan 0.000 0.436 78 E N 0.006 120.237 120.200 0.052 0.000 2.110 78 E HA -0.211 4.134 4.350 -0.008 0.000 0.193 78 E C 1.563 178.260 176.600 0.162 0.000 0.988 78 E CA 1.183 57.643 56.400 0.099 0.000 0.804 78 E CB -0.219 29.555 29.700 0.124 0.000 0.745 78 E HN 0.365 nan 8.360 nan 0.000 0.458 79 F N 1.429 121.391 119.950 0.019 0.000 2.335 79 F HA 0.065 4.587 4.527 -0.009 0.000 0.296 79 F C 0.549 176.366 175.800 0.029 0.000 1.091 79 F CA 0.733 58.767 58.000 0.056 0.000 1.399 79 F CB 0.299 39.383 39.000 0.141 0.000 1.067 79 F HN -0.079 nan 8.300 nan 0.000 0.520 80 Q N 0.965 120.716 119.800 -0.081 0.000 2.459 80 Q HA -0.165 4.170 4.340 -0.008 0.000 0.322 80 Q C -2.348 173.497 176.000 -0.259 0.000 1.427 80 Q CA 0.606 56.311 55.803 -0.163 0.000 0.861 80 Q CB -2.267 26.372 28.738 -0.165 0.000 1.137 80 Q HN 0.297 nan 8.270 nan 0.000 0.394 81 P HA 0.083 nan 4.420 nan 0.000 0.274 81 P C 0.326 177.645 177.300 0.032 0.000 1.231 81 P CA 0.057 63.179 63.100 0.037 0.000 0.790 81 P CB 0.806 32.744 31.700 0.396 0.000 0.951 82 E N 0.661 120.912 120.200 0.085 0.000 2.389 82 E HA 0.189 4.534 4.350 -0.008 0.000 0.199 82 E C 0.338 177.042 176.600 0.174 0.000 0.978 82 E CA 0.288 56.758 56.400 0.117 0.000 0.912 82 E CB 0.355 30.170 29.700 0.192 0.000 0.907 82 E HN 0.469 nan 8.360 nan 0.000 0.494 83 I N 1.171 121.867 120.570 0.210 0.000 2.582 83 I HA 0.282 4.448 4.170 -0.008 0.000 0.292 83 I C -0.921 175.299 176.117 0.172 0.000 1.066 83 I CA -0.926 60.480 61.300 0.177 0.000 1.053 83 I CB 2.565 40.733 38.000 0.280 0.000 1.241 83 I HN -0.301 nan 8.210 nan 0.000 0.421 84 V N 5.809 125.722 119.914 -0.001 0.000 2.588 84 V HA 0.468 4.583 4.120 -0.008 0.000 0.304 84 V C -1.066 174.954 176.094 -0.123 0.000 1.042 84 V CA -0.579 61.775 62.300 0.091 0.000 0.877 84 V CB 2.053 33.940 31.823 0.107 0.000 0.996 84 V HN 0.401 nan 8.190 nan 0.000 0.425 85 F N 3.023 123.085 119.950 0.187 0.000 2.403 85 F HA 0.444 4.966 4.527 -0.008 0.000 0.355 85 F C 0.063 175.958 175.800 0.158 0.000 1.119 85 F CA -0.531 57.538 58.000 0.115 0.000 1.007 85 F CB 1.201 40.241 39.000 0.066 0.000 1.194 85 F HN 0.593 nan 8.300 nan 0.000 0.443 86 H N 4.879 124.049 119.070 0.166 0.000 2.741 86 H HA 0.393 4.944 4.556 -0.009 0.000 0.282 86 H C 0.035 175.423 175.328 0.101 0.000 1.122 86 H CA -0.253 55.870 56.048 0.126 0.000 1.293 86 H CB 0.746 30.550 29.762 0.071 0.000 1.415 86 H HN 0.711 nan 8.280 nan 0.000 0.472 87 M N 3.146 122.697 119.600 -0.081 0.000 2.292 87 M HA 0.315 4.791 4.480 -0.008 0.000 0.286 87 M C 0.606 176.811 176.300 -0.158 0.000 1.002 87 M CA -0.209 55.017 55.300 -0.123 0.000 1.029 87 M CB 0.710 33.318 32.600 0.013 0.000 1.537 87 M HN 0.590 nan 8.290 nan 0.000 0.543 88 A N 1.890 124.612 122.820 -0.163 0.000 2.450 88 A HA 0.671 4.986 4.320 -0.008 0.000 0.255 88 A C 0.129 177.662 177.584 -0.085 0.000 1.096 88 A CA 0.212 52.229 52.037 -0.033 0.000 0.778 88 A CB -0.011 19.080 19.000 0.152 0.000 1.031 88 A HN 0.472 nan 8.150 nan 0.000 0.494 89 A N 1.782 124.598 122.820 -0.006 0.000 2.549 89 A HA 0.553 4.868 4.320 -0.008 0.000 0.291 89 A C -0.967 176.645 177.584 0.047 0.000 1.034 89 A CA -0.555 51.497 52.037 0.024 0.000 0.655 89 A CB 0.635 19.640 19.000 0.009 0.000 1.299 89 A HN 0.784 nan 8.150 nan 0.000 0.427 90 Q N 1.469 121.307 119.800 0.063 0.000 2.389 90 Q HA 0.336 4.671 4.340 -0.008 0.000 0.244 90 Q C -1.916 174.133 176.000 0.081 0.000 1.056 90 Q CA -1.826 54.005 55.803 0.047 0.000 0.908 90 Q CB 0.893 29.656 28.738 0.041 0.000 1.273 90 Q HN 0.501 nan 8.270 nan 0.000 0.471 91 P HA 0.101 nan 4.420 nan 0.000 0.255 91 P C -0.124 176.837 177.300 -0.564 0.000 1.248 91 P CA 0.203 63.208 63.100 -0.158 0.000 0.807 91 P CB 0.404 32.069 31.700 -0.058 0.000 1.150 92 L N 0.099 121.103 121.223 -0.366 0.000 2.275 92 L HA 0.228 4.563 4.340 -0.008 0.000 0.288 92 L C 1.897 178.578 176.870 -0.315 0.000 1.046 92 L CA -0.800 53.836 54.840 -0.340 0.000 0.805 92 L CB 1.952 43.924 42.059 -0.144 0.000 1.193 92 L HN -0.305 nan 8.230 nan 0.000 0.426 93 V N 3.142 122.865 119.914 -0.317 0.000 2.244 93 V HA -0.219 3.897 4.120 -0.008 0.000 0.244 93 V C 2.617 178.751 176.094 0.067 0.000 1.042 93 V CA 1.663 63.914 62.300 -0.081 0.000 1.006 93 V CB -0.655 31.188 31.823 0.034 0.000 0.641 93 V HN 0.935 nan 8.190 nan 0.000 0.446 94 R N 0.499 121.064 120.500 0.109 0.000 2.112 94 R HA -0.221 4.114 4.340 -0.008 0.000 0.242 94 R C 2.222 178.625 176.300 0.172 0.000 1.137 94 R CA 2.339 58.556 56.100 0.194 0.000 0.944 94 R CB -1.115 29.239 30.300 0.089 0.000 0.857 94 R HN 0.446 nan 8.270 nan 0.000 0.435 95 L N 1.784 123.045 121.223 0.064 0.000 2.131 95 L HA -0.108 4.227 4.340 -0.008 0.000 0.210 95 L C 2.483 179.378 176.870 0.043 0.000 1.092 95 L CA 2.308 57.176 54.840 0.046 0.000 0.759 95 L CB -0.682 41.380 42.059 0.004 0.000 0.903 95 L HN 0.443 nan 8.230 nan 0.000 0.435 96 S N -2.061 113.638 115.700 -0.002 0.000 2.442 96 S HA -0.232 4.233 4.470 -0.008 0.000 0.236 96 S C 1.993 176.545 174.600 -0.081 0.000 1.007 96 S CA 1.069 59.227 58.200 -0.070 0.000 0.965 96 S CB -0.968 62.156 63.200 -0.127 0.000 0.773 96 S HN 0.582 nan 8.310 nan 0.000 0.504 97 Y N 2.630 122.948 120.300 0.030 0.000 2.263 97 Y HA -0.039 4.506 4.550 -0.008 0.000 0.292 97 Y C 3.125 179.043 175.900 0.030 0.000 1.130 97 Y CA 1.189 59.309 58.100 0.033 0.000 1.179 97 Y CB -0.147 38.337 38.460 0.039 0.000 0.998 97 Y HN 0.534 nan 8.280 nan 0.000 0.532 98 S N -0.849 114.957 115.700 0.177 0.000 2.478 98 S HA 0.029 4.494 4.470 -0.008 0.000 0.222 98 S C 0.508 175.154 174.600 0.077 0.000 1.008 98 S CA 0.230 58.496 58.200 0.110 0.000 0.928 98 S CB 0.004 63.255 63.200 0.085 0.000 0.781 98 S HN 0.400 nan 8.310 nan 0.000 0.518 99 E N 1.871 122.109 120.200 0.064 0.000 3.898 99 E HA 0.206 4.551 4.350 -0.008 0.000 0.219 99 E C -2.210 174.416 176.600 0.043 0.000 1.207 99 E CA -1.751 54.679 56.400 0.050 0.000 1.240 99 E CB 1.438 31.162 29.700 0.040 0.000 1.239 99 E HN 0.345 nan 8.360 nan 0.000 0.422 100 P HA -0.154 nan 4.420 nan 0.000 0.216 100 P C 1.537 178.932 177.300 0.158 0.000 1.153 100 P CA 0.848 63.992 63.100 0.073 0.000 0.848 100 P CB 0.378 32.145 31.700 0.112 0.000 0.787 101 V N 1.600 121.600 119.914 0.142 0.000 2.255 101 V HA -0.223 3.892 4.120 -0.008 0.000 0.247 101 V C 2.686 178.859 176.094 0.131 0.000 1.051 101 V CA 1.995 64.386 62.300 0.151 0.000 1.018 101 V CB -1.347 30.531 31.823 0.092 0.000 0.641 101 V HN 0.151 nan 8.190 nan 0.000 0.445 102 E N -0.052 120.199 120.200 0.086 0.000 2.153 102 E HA -0.192 4.153 4.350 -0.008 0.000 0.194 102 E C 2.265 178.898 176.600 0.054 0.000 0.988 102 E CA 1.799 58.241 56.400 0.069 0.000 0.811 102 E CB -0.347 29.385 29.700 0.052 0.000 0.746 102 E HN 0.614 nan 8.360 nan 0.000 0.466 103 T N 0.475 115.040 114.554 0.019 0.000 2.737 103 T HA -0.149 4.196 4.350 -0.008 0.000 0.265 103 T C 1.669 176.317 174.700 -0.087 0.000 1.038 103 T CA 1.141 63.207 62.100 -0.057 0.000 1.144 103 T CB -0.393 68.384 68.868 -0.151 0.000 0.866 103 T HN 0.245 nan 8.240 nan 0.000 0.434 104 Y N 1.864 122.163 120.300 -0.002 0.000 2.200 104 Y HA -0.162 4.383 4.550 -0.009 0.000 0.290 104 Y C 3.082 178.972 175.900 -0.018 0.000 1.137 104 Y CA 1.262 59.350 58.100 -0.020 0.000 1.163 104 Y CB -0.358 38.085 38.460 -0.028 0.000 0.988 104 Y HN 0.281 nan 8.280 nan 0.000 0.518 105 S N -1.191 114.604 115.700 0.158 0.000 2.368 105 S HA -0.204 4.261 4.470 -0.008 0.000 0.225 105 S C 1.917 176.557 174.600 0.068 0.000 1.030 105 S CA 1.788 60.044 58.200 0.093 0.000 0.999 105 S CB -1.089 62.173 63.200 0.102 0.000 0.844 105 S HN 0.374 nan 8.310 nan 0.000 0.459 106 T N 2.827 117.427 114.554 0.077 0.000 2.701 106 T HA 0.018 4.363 4.350 -0.008 0.000 0.263 106 T C 1.747 176.492 174.700 0.075 0.000 1.040 106 T CA 1.527 63.678 62.100 0.085 0.000 1.147 106 T CB -0.523 68.392 68.868 0.078 0.000 0.865 106 T HN 0.442 nan 8.240 nan 0.000 0.426 107 N N 0.626 119.350 118.700 0.040 0.000 2.250 107 N HA 0.023 4.758 4.740 -0.008 0.000 0.181 107 N C 1.867 177.392 175.510 0.026 0.000 1.017 107 N CA 0.570 53.635 53.050 0.025 0.000 0.866 107 N CB -0.462 37.996 38.487 -0.048 0.000 0.985 107 N HN 0.223 nan 8.380 nan 0.000 0.429 108 V N 0.846 120.773 119.914 0.023 0.000 2.326 108 V HA 0.008 4.123 4.120 -0.008 0.000 0.238 108 V C 2.183 178.220 176.094 -0.094 0.000 1.038 108 V CA 0.938 63.241 62.300 0.005 0.000 1.032 108 V CB -0.328 31.541 31.823 0.076 0.000 0.675 108 V HN 0.127 nan 8.190 nan 0.000 0.467 109 M N 0.998 120.505 119.600 -0.155 0.000 2.213 109 M HA -0.035 4.440 4.480 -0.008 0.000 0.263 109 M C 2.272 178.210 176.300 -0.603 0.000 1.062 109 M CA 1.846 56.869 55.300 -0.462 0.000 1.105 109 M CB -1.903 30.417 32.600 -0.467 0.000 1.385 109 M HN 0.456 nan 8.290 nan 0.000 0.417 110 G N -0.204 108.478 108.800 -0.197 0.000 2.440 110 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.218 110 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.218 110 G C 1.561 176.413 174.900 -0.080 0.000 1.154 110 G CA 1.586 46.685 45.100 -0.002 0.000 0.767 110 G HN 0.418 nan 8.290 nan 0.000 0.552 111 T N 0.716 115.227 114.554 -0.072 0.000 2.777 111 T HA -0.083 4.262 4.350 -0.008 0.000 0.266 111 T C 2.553 177.079 174.700 -0.290 0.000 1.040 111 T CA 1.115 63.112 62.100 -0.172 0.000 1.141 111 T CB -0.234 68.626 68.868 -0.015 0.000 0.868 111 T HN 0.059 nan 8.240 nan 0.000 0.444 112 V N 0.520 120.255 119.914 -0.298 0.000 2.287 112 V HA -0.207 3.908 4.120 -0.008 0.000 0.248 112 V C 2.052 178.003 176.094 -0.239 0.000 1.053 112 V CA 1.631 63.724 62.300 -0.345 0.000 1.027 112 V CB -0.820 30.854 31.823 -0.249 0.000 0.646 112 V HN 0.634 nan 8.190 nan 0.000 0.447 113 Y N -0.820 119.404 120.300 -0.127 0.000 2.224 113 Y HA -0.251 4.295 4.550 -0.006 0.000 0.289 113 Y C 2.396 178.198 175.900 -0.164 0.000 1.146 113 Y CA 1.189 59.228 58.100 -0.100 0.000 1.182 113 Y CB -0.151 38.279 38.460 -0.050 0.000 0.983 113 Y HN 0.242 nan 8.280 nan 0.000 0.524 114 L N 0.123 121.289 121.223 -0.095 0.000 2.005 114 L HA -0.205 4.130 4.340 -0.008 0.000 0.207 114 L C 2.061 178.814 176.870 -0.195 0.000 1.072 114 L CA 1.526 56.247 54.840 -0.199 0.000 0.744 114 L CB -0.494 41.316 42.059 -0.414 0.000 0.895 114 L HN 0.163 nan 8.230 nan 0.000 0.433 115 L N -0.506 120.545 121.223 -0.287 0.000 2.083 115 L HA -0.197 4.138 4.340 -0.008 0.000 0.209 115 L C 2.583 179.391 176.870 -0.103 0.000 1.083 115 L CA 1.346 56.028 54.840 -0.263 0.000 0.752 115 L CB -0.610 41.056 42.059 -0.655 0.000 0.899 115 L HN 0.360 nan 8.230 nan 0.000 0.433 116 E N 0.577 120.697 120.200 -0.134 0.000 2.077 116 E HA -0.195 4.151 4.350 -0.008 0.000 0.193 116 E C 2.139 178.746 176.600 0.013 0.000 0.989 116 E CA 1.470 57.891 56.400 0.035 0.000 0.800 116 E CB -0.083 29.704 29.700 0.146 0.000 0.746 116 E HN 0.364 nan 8.360 nan 0.000 0.452 117 A N 0.571 123.396 122.820 0.009 0.000 1.877 117 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 117 A C 2.357 179.928 177.584 -0.021 0.000 1.186 117 A CA 1.591 53.624 52.037 -0.007 0.000 0.620 117 A CB -0.755 18.189 19.000 -0.093 0.000 0.822 117 A HN 0.360 nan 8.150 nan 0.000 0.443 118 I N -1.050 119.499 120.570 -0.034 0.000 2.226 118 I HA -0.268 3.898 4.170 -0.008 0.000 0.245 118 I C 2.710 178.888 176.117 0.102 0.000 1.100 118 I CA 1.726 63.020 61.300 -0.009 0.000 1.374 118 I CB -0.335 37.629 38.000 -0.060 0.000 1.057 118 I HN 0.391 nan 8.210 nan 0.000 0.413 119 R N 0.178 120.771 120.500 0.154 0.000 2.083 119 R HA -0.203 4.132 4.340 -0.008 0.000 0.237 119 R C 2.438 178.636 176.300 -0.171 0.000 1.137 119 R CA 1.663 57.766 56.100 0.005 0.000 0.951 119 R CB -0.186 29.881 30.300 -0.388 0.000 0.851 119 R HN 0.423 nan 8.270 nan 0.000 0.434 120 H N -0.860 118.208 119.070 -0.003 0.000 2.415 120 H HA 0.012 4.564 4.556 -0.008 0.000 0.297 120 H C 2.208 177.524 175.328 -0.020 0.000 1.048 120 H CA 1.347 57.377 56.048 -0.031 0.000 1.365 120 H CB -0.019 29.711 29.762 -0.052 0.000 1.421 120 H HN 0.071 nan 8.280 nan 0.000 0.533 121 V N 0.298 120.262 119.914 0.082 0.000 2.358 121 V HA -0.028 4.087 4.120 -0.008 0.000 0.246 121 V C 1.404 177.509 176.094 0.019 0.000 1.047 121 V CA 1.121 63.437 62.300 0.026 0.000 1.035 121 V CB -0.988 30.821 31.823 -0.023 0.000 0.658 121 V HN 0.755 nan 8.190 nan 0.000 0.452 122 G N -1.148 107.670 108.800 0.030 0.000 2.860 122 G HA2 0.267 4.222 3.960 -0.008 0.000 0.553 122 G HA3 0.267 4.222 3.960 -0.008 0.000 0.553 122 G C 0.781 175.679 174.900 -0.002 0.000 1.439 122 G CA -0.252 44.867 45.100 0.032 0.000 0.879 122 G HN 1.611 nan 8.290 nan 0.000 0.545 123 G N -2.602 106.193 108.800 -0.009 0.000 2.234 123 G HA2 -0.010 3.945 3.960 -0.008 0.000 0.260 123 G HA3 -0.010 3.945 3.960 -0.008 0.000 0.260 123 G C 0.732 175.606 174.900 -0.043 0.000 0.987 123 G CA 0.980 46.058 45.100 -0.036 0.000 0.625 123 G HN 2.029 nan 8.290 nan 0.000 0.532 124 V N 2.137 122.028 119.914 -0.038 0.000 2.470 124 V HA 0.267 4.382 4.120 -0.008 0.000 0.276 124 V C 1.485 177.542 176.094 -0.062 0.000 1.040 124 V CA 0.512 62.785 62.300 -0.046 0.000 1.008 124 V CB 1.441 33.218 31.823 -0.077 0.000 0.990 124 V HN 0.284 nan 8.190 nan 0.000 0.477 125 K N 3.366 123.733 120.400 -0.055 0.000 2.202 125 K HA 0.323 4.638 4.320 -0.008 0.000 0.201 125 K C 0.582 177.173 176.600 -0.014 0.000 1.051 125 K CA 0.892 57.118 56.287 -0.102 0.000 0.977 125 K CB 0.612 32.887 32.500 -0.374 0.000 0.792 125 K HN 0.706 nan 8.250 nan 0.000 0.469 126 A N 1.255 124.088 122.820 0.022 0.000 2.398 126 A HA 0.565 4.880 4.320 -0.008 0.000 0.301 126 A C -1.033 176.494 177.584 -0.094 0.000 1.041 126 A CA -0.592 51.447 52.037 0.002 0.000 0.711 126 A CB 1.789 20.835 19.000 0.075 0.000 1.240 126 A HN -0.088 nan 8.150 nan 0.000 0.420 127 V N 2.561 122.396 119.914 -0.132 0.000 2.483 127 V HA 0.485 4.600 4.120 -0.008 0.000 0.297 127 V C -0.646 175.357 176.094 -0.153 0.000 1.027 127 V CA -0.539 61.660 62.300 -0.167 0.000 0.855 127 V CB 1.671 33.381 31.823 -0.188 0.000 0.995 127 V HN 0.666 nan 8.190 nan 0.000 0.424 128 V N 4.275 124.055 119.914 -0.223 0.000 2.326 128 V HA 0.399 4.514 4.120 -0.008 0.000 0.281 128 V C -0.140 175.925 176.094 -0.048 0.000 1.015 128 V CA -0.610 61.598 62.300 -0.154 0.000 0.823 128 V CB 1.579 33.256 31.823 -0.245 0.000 1.009 128 V HN 0.885 nan 8.190 nan 0.000 0.436 129 N N 4.902 123.599 118.700 -0.005 0.000 2.439 129 N HA 0.377 5.112 4.740 -0.008 0.000 0.249 129 N C -0.759 174.737 175.510 -0.024 0.000 1.003 129 N CA -0.397 52.685 53.050 0.055 0.000 0.942 129 N CB 0.943 39.482 38.487 0.087 0.000 1.115 129 N HN 0.469 nan 8.380 nan 0.000 0.505 130 I N 3.019 123.545 120.570 -0.073 0.000 2.379 130 I HA 0.101 4.266 4.170 -0.008 0.000 0.290 130 I C 1.658 177.736 176.117 -0.066 0.000 1.063 130 I CA 0.113 61.334 61.300 -0.132 0.000 1.351 130 I CB 0.617 38.537 38.000 -0.134 0.000 1.410 130 I HN 0.720 nan 8.210 nan 0.000 0.505 131 T N 1.350 115.881 114.554 -0.038 0.000 3.074 131 T HA 0.542 4.887 4.350 -0.008 0.000 0.182 131 T C 0.486 175.175 174.700 -0.018 0.000 0.747 131 T CA 0.026 62.098 62.100 -0.047 0.000 1.884 131 T CB 0.464 69.288 68.868 -0.074 0.000 2.388 131 T HN 0.502 nan 8.240 nan 0.000 0.421 132 S N 0.228 115.916 115.700 -0.019 0.000 2.622 132 S HA 0.272 4.737 4.470 -0.008 0.000 0.275 132 S C -0.769 173.862 174.600 0.052 0.000 1.112 132 S CA 0.130 58.358 58.200 0.046 0.000 0.837 132 S CB 1.278 64.484 63.200 0.010 0.000 1.082 132 S HN 0.718 nan 8.310 nan 0.000 0.456 133 D N 1.637 122.119 120.400 0.137 0.000 2.312 133 D HA -0.032 4.603 4.640 -0.008 0.000 0.211 133 D C 0.770 177.165 176.300 0.158 0.000 0.964 133 D CA 0.546 54.664 54.000 0.195 0.000 0.877 133 D CB 0.032 40.957 40.800 0.208 0.000 0.924 133 D HN 0.341 nan 8.370 nan 0.000 0.515 134 K N 0.812 121.257 120.400 0.075 0.000 2.458 134 K HA 0.057 4.373 4.320 -0.008 0.000 0.194 134 K C 1.835 178.367 176.600 -0.114 0.000 1.024 134 K CA 0.184 56.480 56.287 0.015 0.000 1.108 134 K CB -0.398 32.143 32.500 0.068 0.000 0.846 134 K HN 0.450 nan 8.250 nan 0.000 0.518 135 C N -0.868 118.316 119.300 -0.193 0.000 2.456 135 C HA 0.098 4.554 4.460 -0.008 0.000 0.279 135 C C 1.184 175.979 174.990 -0.325 0.000 1.427 135 C CA -0.752 58.087 59.018 -0.298 0.000 1.778 135 C CB -1.619 25.900 27.740 -0.367 0.000 1.842 135 C HN 0.186 nan 8.230 nan 0.000 0.531 136 Y N 2.053 122.219 120.300 -0.223 0.000 2.359 136 Y HA 0.354 4.898 4.550 -0.011 0.000 0.330 136 Y C 0.663 176.372 175.900 -0.319 0.000 1.143 136 Y CA 0.007 57.913 58.100 -0.323 0.000 1.318 136 Y CB 0.149 38.212 38.460 -0.661 0.000 1.234 136 Y HN 0.136 nan 8.280 nan 0.000 0.522 137 D N 2.883 123.250 120.400 -0.055 0.000 2.472 137 D HA -0.130 4.506 4.640 -0.008 0.000 0.248 137 D C -0.259 175.961 176.300 -0.133 0.000 1.174 137 D CA 0.138 54.102 54.000 -0.061 0.000 0.883 137 D CB 0.309 41.096 40.800 -0.022 0.000 1.149 137 D HN 0.376 nan 8.370 nan 0.000 0.488 138 N N 3.683 122.321 118.700 -0.102 0.000 2.405 138 N HA -0.010 4.725 4.740 -0.008 0.000 0.260 138 N C 0.238 175.670 175.510 -0.129 0.000 1.152 138 N CA -0.194 52.798 53.050 -0.096 0.000 0.948 138 N CB 0.626 39.100 38.487 -0.021 0.000 1.111 138 N HN 0.313 nan 8.380 nan 0.000 0.485 139 K N 1.948 122.194 120.400 -0.257 0.000 2.444 139 K HA 0.045 4.360 4.320 -0.008 0.000 0.193 139 K C -0.280 176.070 176.600 -0.416 0.000 1.024 139 K CA 0.101 56.059 56.287 -0.550 0.000 1.077 139 K CB 0.133 31.748 32.500 -1.475 0.000 0.833 139 K HN 0.556 nan 8.250 nan 0.000 0.517 140 E N 0.508 120.575 120.200 -0.222 0.000 2.297 140 E HA -0.197 4.149 4.350 -0.008 0.000 0.228 140 E C -0.506 175.811 176.600 -0.471 0.000 1.213 140 E CA 0.959 57.210 56.400 -0.248 0.000 0.712 140 E CB -1.848 27.701 29.700 -0.252 0.000 1.202 140 E HN 0.361 nan 8.360 nan 0.000 0.376 141 W N -0.524 120.627 121.300 -0.248 0.000 2.958 141 W HA 0.594 5.252 4.660 -0.004 0.000 0.339 141 W C 1.243 177.558 176.519 -0.341 0.000 1.174 141 W CA -1.151 55.986 57.345 -0.348 0.000 1.064 141 W CB -0.767 28.557 29.460 -0.226 0.000 1.471 141 W HN -0.024 nan 8.180 nan 0.000 0.599 142 I N -1.685 118.660 120.570 -0.375 0.000 3.428 142 I HA 0.211 4.376 4.170 -0.008 0.000 0.286 142 I C -0.070 175.659 176.117 -0.646 0.000 1.287 142 I CA 0.097 61.058 61.300 -0.565 0.000 1.396 142 I CB -0.238 37.331 38.000 -0.719 0.000 1.062 142 I HN 0.045 nan 8.210 nan 0.000 0.471 143 W N 2.811 123.771 121.300 -0.567 0.000 2.381 143 W HA 0.575 5.229 4.660 -0.010 0.000 0.329 143 W C 0.687 176.922 176.519 -0.473 0.000 1.157 143 W CA -0.897 56.054 57.345 -0.657 0.000 1.240 143 W CB 1.063 29.883 29.460 -1.066 0.000 1.199 143 W HN -0.054 nan 8.180 nan 0.000 0.579 144 G N 1.612 110.364 108.800 -0.080 0.000 2.403 144 G HA2 0.281 4.236 3.960 -0.008 0.000 0.259 144 G HA3 0.281 4.236 3.960 -0.008 0.000 0.259 144 G C -1.233 173.574 174.900 -0.155 0.000 1.244 144 G CA -0.386 44.681 45.100 -0.055 0.000 0.849 144 G HN 0.327 nan 8.290 nan 0.000 0.532 145 Y N 0.883 121.150 120.300 -0.054 0.000 2.411 145 Y HA 0.235 4.779 4.550 -0.010 0.000 0.333 145 Y C 1.515 177.247 175.900 -0.280 0.000 1.186 145 Y CA 0.222 58.160 58.100 -0.271 0.000 1.381 145 Y CB 0.807 38.714 38.460 -0.922 0.000 1.273 145 Y HN 0.347 nan 8.280 nan 0.000 0.546 146 R N 1.729 122.197 120.500 -0.053 0.000 2.598 146 R HA 0.187 4.522 4.340 -0.008 0.000 0.279 146 R C 0.497 176.857 176.300 0.100 0.000 0.984 146 R CA -0.826 55.273 56.100 -0.003 0.000 0.999 146 R CB 1.047 31.335 30.300 -0.020 0.000 1.114 146 R HN 0.674 nan 8.270 nan 0.000 0.493 147 E N 1.177 121.439 120.200 0.104 0.000 2.267 147 E HA -0.200 4.145 4.350 -0.008 0.000 0.197 147 E C 1.083 177.761 176.600 0.130 0.000 0.998 147 E CA 1.224 57.717 56.400 0.155 0.000 0.830 147 E CB -0.062 29.609 29.700 -0.049 0.000 0.751 147 E HN 0.521 nan 8.360 nan 0.000 0.491 148 N N 0.664 119.412 118.700 0.081 0.000 2.383 148 N HA -0.062 4.674 4.740 -0.008 0.000 0.192 148 N C -0.161 175.416 175.510 0.113 0.000 1.141 148 N CA 0.194 53.278 53.050 0.057 0.000 0.851 148 N CB 0.122 38.614 38.487 0.007 0.000 0.976 148 N HN 0.136 nan 8.380 nan 0.000 0.465 149 E N 0.231 120.561 120.200 0.216 0.000 2.314 149 E HA 0.497 4.842 4.350 -0.008 0.000 0.262 149 E C -0.246 176.505 176.600 0.252 0.000 1.093 149 E CA -0.896 55.654 56.400 0.248 0.000 0.908 149 E CB 1.030 30.926 29.700 0.326 0.000 1.091 149 E HN 0.274 nan 8.360 nan 0.000 0.425 150 A N 2.574 125.502 122.820 0.181 0.000 2.531 150 A HA 0.063 4.378 4.320 -0.008 0.000 0.236 150 A C 0.116 177.746 177.584 0.077 0.000 1.062 150 A CA 0.151 52.249 52.037 0.102 0.000 0.760 150 A CB 0.071 19.109 19.000 0.063 0.000 0.995 150 A HN 0.430 nan 8.150 nan 0.000 0.501 151 M N 1.506 121.101 119.600 -0.008 0.000 2.291 151 M HA 0.568 5.044 4.480 -0.008 0.000 0.324 151 M C 0.911 177.177 176.300 -0.058 0.000 1.148 151 M CA 0.720 55.970 55.300 -0.084 0.000 1.104 151 M CB 0.846 33.382 32.600 -0.108 0.000 1.483 151 M HN 1.041 nan 8.290 nan 0.000 0.467 152 G N -0.059 108.693 108.800 -0.081 0.000 2.586 152 G HA2 0.563 4.518 3.960 -0.008 0.000 0.105 152 G HA3 0.563 4.518 3.960 -0.008 0.000 0.105 152 G C -0.828 174.035 174.900 -0.061 0.000 1.129 152 G CA 0.198 45.268 45.100 -0.050 0.000 1.127 152 G HN 1.141 nan 8.290 nan 0.000 0.532 153 G N -1.956 106.830 108.800 -0.024 0.000 2.760 153 G HA2 0.390 4.345 3.960 -0.008 0.000 0.540 153 G HA3 0.390 4.345 3.960 -0.008 0.000 0.540 153 G C -0.232 174.701 174.900 0.055 0.000 1.476 153 G CA 0.504 45.598 45.100 -0.009 0.000 0.949 153 G HN 1.452 nan 8.290 nan 0.000 0.633 154 Y N 1.925 122.215 120.300 -0.018 0.000 2.114 154 Y HA 0.075 4.619 4.550 -0.010 0.000 0.284 154 Y C 1.728 177.630 175.900 0.003 0.000 1.119 154 Y CA 2.170 60.281 58.100 0.019 0.000 1.108 154 Y CB 0.146 38.642 38.460 0.058 0.000 0.995 154 Y HN 0.712 nan 8.280 nan 0.000 0.491 155 D N -0.085 120.359 120.400 0.072 0.000 2.354 155 D HA 0.042 4.677 4.640 -0.008 0.000 0.247 155 D C -2.061 174.082 176.300 -0.262 0.000 1.138 155 D CA -1.517 52.342 54.000 -0.235 0.000 0.958 155 D CB 1.113 41.746 40.800 -0.279 0.000 1.144 155 D HN 0.067 nan 8.370 nan 0.000 0.458 156 P HA -0.186 nan 4.420 nan 0.000 0.216 156 P C 1.360 178.391 177.300 -0.448 0.000 1.150 156 P CA 1.275 64.152 63.100 -0.372 0.000 0.843 156 P CB -0.207 31.305 31.700 -0.314 0.000 0.787 157 Y N 0.452 120.530 120.300 -0.369 0.000 2.089 157 Y HA -0.199 4.348 4.550 -0.004 0.000 0.282 157 Y C 2.305 178.081 175.900 -0.206 0.000 1.139 157 Y CA 2.026 59.964 58.100 -0.271 0.000 1.123 157 Y CB -1.022 37.332 38.460 -0.176 0.000 0.980 157 Y HN -0.159 nan 8.280 nan 0.000 0.493 158 S N 0.926 116.380 115.700 -0.410 0.000 2.359 158 S HA -0.257 4.208 4.470 -0.008 0.000 0.224 158 S C 1.974 176.368 174.600 -0.343 0.000 1.035 158 S CA 1.455 59.406 58.200 -0.415 0.000 1.018 158 S CB -0.703 62.450 63.200 -0.078 0.000 0.876 158 S HN 0.645 nan 8.310 nan 0.000 0.448 159 N N 1.179 119.736 118.700 -0.238 0.000 2.166 159 N HA -0.127 4.608 4.740 -0.008 0.000 0.186 159 N C 1.848 177.269 175.510 -0.149 0.000 1.019 159 N CA 1.609 54.577 53.050 -0.136 0.000 0.856 159 N CB -0.160 38.316 38.487 -0.019 0.000 0.993 159 N HN 0.526 nan 8.380 nan 0.000 0.426 160 S N 0.203 115.691 115.700 -0.352 0.000 2.423 160 S HA -0.008 4.457 4.470 -0.008 0.000 0.231 160 S C 1.750 176.218 174.600 -0.220 0.000 1.014 160 S CA 0.572 58.588 58.200 -0.307 0.000 0.965 160 S CB -0.026 62.851 63.200 -0.538 0.000 0.785 160 S HN 0.157 nan 8.310 nan 0.000 0.495 161 K N 1.294 121.491 120.400 -0.338 0.000 2.167 161 K HA 0.139 4.454 4.320 -0.008 0.000 0.203 161 K C 2.365 178.842 176.600 -0.204 0.000 1.052 161 K CA 1.113 57.226 56.287 -0.291 0.000 0.956 161 K CB -1.183 31.059 32.500 -0.430 0.000 0.735 161 K HN 0.528 nan 8.250 nan 0.000 0.451 162 G N 0.825 109.509 108.800 -0.194 0.000 2.408 162 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.217 162 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.217 162 G C 1.812 176.658 174.900 -0.090 0.000 1.150 162 G CA 0.863 45.872 45.100 -0.151 0.000 0.776 162 G HN 0.267 nan 8.290 nan 0.000 0.542 163 C N 0.857 120.127 119.300 -0.049 0.000 2.446 163 C HA 0.194 4.649 4.460 -0.008 0.000 0.277 163 C C 3.528 178.510 174.990 -0.014 0.000 1.275 163 C CA 0.767 59.783 59.018 -0.004 0.000 1.727 163 C CB -0.877 26.902 27.740 0.066 0.000 2.010 163 C HN 0.567 nan 8.230 nan 0.000 0.486 164 A N 0.336 123.135 122.820 -0.035 0.000 1.940 164 A HA -0.179 4.137 4.320 -0.008 0.000 0.219 164 A C 2.125 179.697 177.584 -0.020 0.000 1.176 164 A CA 1.596 53.620 52.037 -0.022 0.000 0.631 164 A CB -0.414 18.568 19.000 -0.029 0.000 0.814 164 A HN 0.610 nan 8.150 nan 0.000 0.446 165 E N -0.403 119.766 120.200 -0.052 0.000 2.047 165 E HA -0.150 4.195 4.350 -0.008 0.000 0.191 165 E C 1.988 178.575 176.600 -0.022 0.000 0.987 165 E CA 0.974 57.342 56.400 -0.054 0.000 0.799 165 E CB -0.409 29.221 29.700 -0.116 0.000 0.752 165 E HN 0.488 nan 8.360 nan 0.000 0.449 166 L N 0.462 121.672 121.223 -0.022 0.000 2.012 166 L HA -0.178 4.157 4.340 -0.008 0.000 0.210 166 L C 2.548 179.441 176.870 0.038 0.000 1.073 166 L CA 1.087 55.926 54.840 -0.000 0.000 0.748 166 L CB -0.859 41.197 42.059 -0.005 0.000 0.891 166 L HN -0.036 nan 8.230 nan 0.000 0.431 167 V N -0.871 119.074 119.914 0.051 0.000 2.287 167 V HA -0.362 3.753 4.120 -0.008 0.000 0.248 167 V C 2.439 178.632 176.094 0.166 0.000 1.053 167 V CA 2.374 64.742 62.300 0.112 0.000 1.027 167 V CB -0.934 30.925 31.823 0.060 0.000 0.646 167 V HN 0.534 nan 8.190 nan 0.000 0.447 168 T N -0.918 113.693 114.554 0.096 0.000 2.746 168 T HA -0.216 4.129 4.350 -0.008 0.000 0.267 168 T C 2.118 176.907 174.700 0.150 0.000 1.039 168 T CA 1.819 63.990 62.100 0.119 0.000 1.142 168 T CB -0.344 68.563 68.868 0.066 0.000 0.866 168 T HN 0.511 nan 8.240 nan 0.000 0.444 169 S N 0.698 116.452 115.700 0.090 0.000 2.356 169 S HA -0.147 4.318 4.470 -0.008 0.000 0.223 169 S C 2.372 177.008 174.600 0.059 0.000 1.032 169 S CA 1.855 60.092 58.200 0.062 0.000 1.005 169 S CB -0.608 62.604 63.200 0.020 0.000 0.867 169 S HN 0.453 nan 8.310 nan 0.000 0.449 170 S N -0.899 114.839 115.700 0.063 0.000 2.368 170 S HA -0.070 4.395 4.470 -0.008 0.000 0.224 170 S C 1.719 176.291 174.600 -0.046 0.000 1.029 170 S CA 1.207 59.401 58.200 -0.009 0.000 0.988 170 S CB -0.680 62.517 63.200 -0.005 0.000 0.838 170 S HN 0.690 nan 8.310 nan 0.000 0.462 171 Y N 1.839 122.155 120.300 0.027 0.000 2.181 171 Y HA -0.045 4.499 4.550 -0.010 0.000 0.288 171 Y C 2.682 178.631 175.900 0.081 0.000 1.146 171 Y CA 1.953 60.129 58.100 0.127 0.000 1.164 171 Y CB -0.341 38.286 38.460 0.279 0.000 0.982 171 Y HN 0.245 nan 8.280 nan 0.000 0.515 172 R N 0.393 121.074 120.500 0.301 0.000 2.070 172 R HA -0.185 4.150 4.340 -0.008 0.000 0.233 172 R C 1.855 178.189 176.300 0.057 0.000 1.137 172 R CA 2.102 58.365 56.100 0.272 0.000 0.945 172 R CB -0.467 29.959 30.300 0.212 0.000 0.845 172 R HN 0.449 nan 8.270 nan 0.000 0.430 173 N N -0.564 118.117 118.700 -0.031 0.000 2.166 173 N HA -0.113 4.622 4.740 -0.008 0.000 0.186 173 N C 1.571 176.933 175.510 -0.247 0.000 1.019 173 N CA 1.571 54.559 53.050 -0.103 0.000 0.856 173 N CB 0.049 38.475 38.487 -0.102 0.000 0.993 173 N HN 0.172 nan 8.380 nan 0.000 0.426 174 S N -0.357 115.054 115.700 -0.482 0.000 2.406 174 S HA 0.088 4.553 4.470 -0.008 0.000 0.224 174 S C 1.135 175.123 174.600 -1.020 0.000 1.030 174 S CA 0.748 58.413 58.200 -0.891 0.000 0.958 174 S CB 0.029 62.342 63.200 -1.478 0.000 0.811 174 S HN 0.307 nan 8.310 nan 0.000 0.489 175 F N -1.131 118.545 119.950 -0.456 0.000 2.752 175 F HA 0.433 4.957 4.527 -0.006 0.000 0.310 175 F C 0.245 175.475 175.800 -0.950 0.000 1.097 175 F CA -0.335 57.230 58.000 -0.725 0.000 1.238 175 F CB 0.532 38.920 39.000 -1.021 0.000 1.061 175 F HN 0.033 nan 8.300 nan 0.000 0.591 176 F N 0.251 120.076 119.950 -0.209 0.000 2.818 176 F HA 0.232 4.754 4.527 -0.009 0.000 0.369 176 F C 0.398 176.117 175.800 -0.135 0.000 1.327 176 F CA -0.822 56.803 58.000 -0.626 0.000 1.211 176 F CB -0.057 38.772 39.000 -0.284 0.000 1.036 176 F HN -0.168 nan 8.300 nan 0.000 0.510 177 N N 2.431 121.216 118.700 0.142 0.000 2.492 177 N HA 0.042 4.778 4.740 -0.008 0.000 0.262 177 N C -1.719 174.016 175.510 0.375 0.000 1.202 177 N CA -1.065 52.113 53.050 0.212 0.000 0.926 177 N CB 1.542 40.081 38.487 0.087 0.000 1.078 177 N HN -0.004 nan 8.380 nan 0.000 0.454 178 P HA -0.135 nan 4.420 nan 0.000 0.216 178 P C 0.706 178.101 177.300 0.159 0.000 1.153 178 P CA 1.668 64.879 63.100 0.185 0.000 0.858 178 P CB 0.104 31.850 31.700 0.077 0.000 0.789 179 A N -0.833 122.057 122.820 0.117 0.000 2.070 179 A HA -0.153 4.162 4.320 -0.008 0.000 0.220 179 A C 1.707 179.344 177.584 0.088 0.000 1.159 179 A CA 1.516 53.601 52.037 0.080 0.000 0.656 179 A CB -0.907 18.123 19.000 0.049 0.000 0.800 179 A HN 0.185 nan 8.150 nan 0.000 0.453 180 N N -2.061 116.723 118.700 0.140 0.000 2.204 180 N HA 0.056 4.791 4.740 -0.008 0.000 0.219 180 N C 0.760 176.181 175.510 -0.148 0.000 1.151 180 N CA -0.058 53.047 53.050 0.092 0.000 0.867 180 N CB -0.032 38.577 38.487 0.204 0.000 1.043 180 N HN 0.601 nan 8.380 nan 0.000 0.516 181 Y N 1.801 121.932 120.300 -0.282 0.000 2.315 181 Y HA -0.100 4.445 4.550 -0.009 0.000 0.288 181 Y C 2.128 177.782 175.900 -0.410 0.000 1.154 181 Y CA 1.564 59.315 58.100 -0.581 0.000 1.229 181 Y CB -0.283 38.075 38.460 -0.170 0.000 0.980 181 Y HN 0.054 nan 8.280 nan 0.000 0.540 182 G N -0.946 107.728 108.800 -0.211 0.000 2.598 182 G HA2 -0.142 3.814 3.960 -0.008 0.000 0.215 182 G HA3 -0.142 3.814 3.960 -0.008 0.000 0.215 182 G C 1.275 176.030 174.900 -0.241 0.000 1.131 182 G CA 0.738 45.719 45.100 -0.199 0.000 0.785 182 G HN 0.470 nan 8.290 nan 0.000 0.539 183 Q N -0.865 118.779 119.800 -0.260 0.000 2.274 183 Q HA 0.091 4.427 4.340 -0.008 0.000 0.198 183 Q C 2.203 178.115 176.000 -0.147 0.000 0.955 183 Q CA 1.231 56.943 55.803 -0.151 0.000 0.859 183 Q CB 0.023 28.736 28.738 -0.042 0.000 0.956 183 Q HN 0.800 nan 8.270 nan 0.000 0.516 184 H N -2.242 116.789 119.070 -0.065 0.000 2.497 184 H HA 0.338 4.889 4.556 -0.008 0.000 0.282 184 H C 1.187 176.434 175.328 -0.135 0.000 1.003 184 H CA 0.731 56.767 56.048 -0.021 0.000 1.307 184 H CB -0.228 29.617 29.762 0.139 0.000 1.437 184 H HN 0.261 nan 8.280 nan 0.000 0.544 185 G N 0.475 108.896 108.800 -0.632 0.000 2.187 185 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.261 185 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.261 185 G C -0.025 174.753 174.900 -0.204 0.000 1.000 185 G CA 0.784 45.392 45.100 -0.819 0.000 0.718 185 G HN 0.666 nan 8.290 nan 0.000 0.519 186 T N 0.636 115.411 114.554 0.368 0.000 2.758 186 T HA 0.678 5.023 4.350 -0.008 0.000 0.285 186 T C 0.286 175.194 174.700 0.346 0.000 0.981 186 T CA 0.409 62.653 62.100 0.239 0.000 0.965 186 T CB 1.819 70.636 68.868 -0.084 0.000 0.927 186 T HN 1.233 nan 8.240 nan 0.000 0.448 187 A N 3.701 126.656 122.820 0.225 0.000 2.253 187 A HA 0.662 4.977 4.320 -0.008 0.000 0.316 187 A C -0.199 177.409 177.584 0.041 0.000 1.327 187 A CA -0.594 51.546 52.037 0.173 0.000 0.917 187 A CB 0.287 19.371 19.000 0.141 0.000 1.162 187 A HN 0.691 nan 8.150 nan 0.000 0.535 188 V N 2.027 121.962 119.914 0.035 0.000 2.435 188 V HA 0.773 4.888 4.120 -0.008 0.000 0.290 188 V C 0.477 176.624 176.094 0.088 0.000 1.030 188 V CA 0.030 62.326 62.300 -0.006 0.000 0.881 188 V CB 1.087 32.879 31.823 -0.052 0.000 0.983 188 V HN 1.179 nan 8.190 nan 0.000 0.445 189 A N 3.398 126.271 122.820 0.088 0.000 2.527 189 A HA 0.986 5.301 4.320 -0.008 0.000 0.293 189 A C -0.200 177.464 177.584 0.134 0.000 1.117 189 A CA -0.451 51.693 52.037 0.179 0.000 0.723 189 A CB 2.202 21.374 19.000 0.286 0.000 1.313 189 A HN 0.878 nan 8.150 nan 0.000 0.411 190 T N -1.435 113.227 114.554 0.179 0.000 2.908 190 T HA 0.742 5.087 4.350 -0.008 0.000 0.290 190 T C -0.390 174.419 174.700 0.183 0.000 1.034 190 T CA -0.270 61.896 62.100 0.110 0.000 1.010 190 T CB 1.050 69.949 68.868 0.052 0.000 1.068 190 T HN 1.872 nan 8.240 nan 0.000 0.481 191 V N 0.026 119.993 119.914 0.089 0.000 2.588 191 V HA 0.798 4.913 4.120 -0.008 0.000 0.304 191 V C -0.801 175.385 176.094 0.154 0.000 1.042 191 V CA -1.317 61.092 62.300 0.182 0.000 0.877 191 V CB 1.463 33.271 31.823 -0.024 0.000 0.996 191 V HN 0.990 nan 8.190 nan 0.000 0.425 192 R N 3.173 123.826 120.500 0.255 0.000 2.393 192 R HA 0.922 5.257 4.340 -0.008 0.000 0.315 192 R C -0.434 176.049 176.300 0.306 0.000 0.952 192 R CA -0.154 56.073 56.100 0.213 0.000 0.842 192 R CB 2.055 32.450 30.300 0.158 0.000 1.163 192 R HN 1.207 nan 8.270 nan 0.000 0.450 193 A N 1.454 124.444 122.820 0.285 0.000 2.612 193 A HA 0.886 5.201 4.320 -0.008 0.000 0.293 193 A C -1.033 176.681 177.584 0.217 0.000 1.075 193 A CA -0.523 51.681 52.037 0.279 0.000 0.680 193 A CB 2.104 21.300 19.000 0.326 0.000 1.279 193 A HN 0.758 nan 8.150 nan 0.000 0.411 194 G N -0.500 108.408 108.800 0.181 0.000 2.721 194 G HA2 0.534 4.489 3.960 -0.008 0.000 0.296 194 G HA3 0.534 4.489 3.960 -0.008 0.000 0.296 194 G C -0.698 174.263 174.900 0.102 0.000 1.383 194 G CA -0.022 45.163 45.100 0.141 0.000 0.788 194 G HN 1.350 nan 8.290 nan 0.000 0.500 195 N N -1.272 117.463 118.700 0.058 0.000 2.725 195 N HA -0.160 4.575 4.740 -0.008 0.000 0.251 195 N C 0.019 175.690 175.510 0.268 0.000 1.031 195 N CA 0.877 53.949 53.050 0.037 0.000 0.720 195 N CB -1.293 37.006 38.487 -0.313 0.000 0.930 195 N HN 0.444 nan 8.380 nan 0.000 0.543 196 V N 1.504 121.563 119.914 0.242 0.000 2.498 196 V HA 0.478 4.593 4.120 -0.008 0.000 0.279 196 V C 1.072 177.316 176.094 0.250 0.000 1.048 196 V CA -0.491 61.947 62.300 0.230 0.000 0.967 196 V CB 1.206 33.147 31.823 0.196 0.000 0.988 196 V HN 0.303 nan 8.190 nan 0.000 0.473 197 I N 1.826 122.483 120.570 0.144 0.000 2.934 197 I HA 1.102 5.268 4.170 -0.008 0.000 0.306 197 I C 0.048 176.077 176.117 -0.147 0.000 1.110 197 I CA -0.664 60.620 61.300 -0.026 0.000 1.019 197 I CB 2.542 40.468 38.000 -0.124 0.000 1.227 197 I HN 0.754 nan 8.210 nan 0.000 0.434 198 G N 1.428 110.114 108.800 -0.191 0.000 2.316 198 G HA2 0.476 4.431 3.960 -0.008 0.000 0.296 198 G HA3 0.476 4.431 3.960 -0.008 0.000 0.296 198 G C -0.903 173.835 174.900 -0.271 0.000 1.399 198 G CA -0.324 44.562 45.100 -0.357 0.000 0.833 198 G HN 1.020 nan 8.290 nan 0.000 0.565 199 G N -1.485 107.109 108.800 -0.343 0.000 2.491 199 G HA2 0.565 4.521 3.960 -0.008 0.000 0.242 199 G HA3 0.565 4.521 3.960 -0.008 0.000 0.242 199 G C 1.279 175.498 174.900 -1.134 0.000 1.266 199 G CA 1.325 45.946 45.100 -0.799 0.000 0.844 199 G HN 2.341 nan 8.290 nan 0.000 0.571 200 G N 0.908 108.795 108.800 -1.521 0.000 2.157 200 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.239 200 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.239 200 G C 0.102 174.570 174.900 -0.720 0.000 0.982 200 G CA 0.401 44.819 45.100 -1.138 0.000 0.650 200 G HN 0.990 nan 8.290 nan 0.000 0.527 201 D N -0.320 119.464 120.400 -1.027 0.000 2.329 201 D HA 0.478 5.113 4.640 -0.008 0.000 0.232 201 D C 0.693 176.492 176.300 -0.836 0.000 1.088 201 D CA -0.765 52.599 54.000 -1.060 0.000 0.835 201 D CB 0.110 39.803 40.800 -1.845 0.000 1.078 201 D HN 0.187 nan 8.370 nan 0.000 0.495 202 W N 2.893 124.019 121.300 -0.290 0.000 2.966 202 W HA 0.351 5.006 4.660 -0.008 0.000 0.406 202 W C 0.133 176.554 176.519 -0.164 0.000 1.027 202 W CA -0.670 56.555 57.345 -0.200 0.000 1.930 202 W CB 0.196 29.567 29.460 -0.148 0.000 1.144 202 W HN 0.490 nan 8.180 nan 0.000 0.626 203 A N 1.829 124.608 122.820 -0.069 0.000 2.899 203 A HA 0.283 4.598 4.320 -0.008 0.000 0.287 203 A C -0.107 177.430 177.584 -0.078 0.000 1.715 203 A CA 0.167 52.168 52.037 -0.060 0.000 1.393 203 A CB -0.790 18.151 19.000 -0.099 0.000 1.070 203 A HN 0.138 nan 8.150 nan 0.000 0.587 204 L N 2.279 123.486 121.223 -0.027 0.000 2.456 204 L HA 0.213 4.548 4.340 -0.008 0.000 0.277 204 L C 0.997 177.843 176.870 -0.040 0.000 1.124 204 L CA 0.829 55.645 54.840 -0.040 0.000 0.880 204 L CB 0.194 42.254 42.059 0.002 0.000 1.192 204 L HN 0.778 nan 8.230 nan 0.000 0.463 205 D N 0.769 121.134 120.400 -0.058 0.000 4.267 205 D HA -0.081 4.554 4.640 -0.008 0.000 0.255 205 D C 0.437 176.708 176.300 -0.048 0.000 0.411 205 D CA -0.108 53.867 54.000 -0.041 0.000 0.675 205 D CB 0.362 41.144 40.800 -0.029 0.000 1.609 205 D HN 0.372 nan 8.370 nan 0.000 0.108 206 R N 1.274 121.727 120.500 -0.078 0.000 2.410 206 R HA 0.295 4.630 4.340 -0.008 0.000 0.288 206 R C 1.429 177.655 176.300 -0.122 0.000 1.051 206 R CA -0.490 55.565 56.100 -0.076 0.000 1.021 206 R CB 1.549 31.778 30.300 -0.119 0.000 1.032 206 R HN 0.009 nan 8.270 nan 0.000 0.481 207 I N 3.634 124.148 120.570 -0.095 0.000 2.127 207 I HA -0.273 3.892 4.170 -0.008 0.000 0.241 207 I C 1.720 177.630 176.117 -0.344 0.000 1.075 207 I CA 1.691 62.879 61.300 -0.186 0.000 1.334 207 I CB -0.067 37.849 38.000 -0.140 0.000 1.040 207 I HN 0.493 nan 8.210 nan 0.000 0.405 208 V N 1.738 121.379 119.914 -0.456 0.000 2.287 208 V HA -0.189 3.926 4.120 -0.008 0.000 0.248 208 V C -0.096 175.704 176.094 -0.489 0.000 1.053 208 V CA 2.520 64.504 62.300 -0.526 0.000 1.027 208 V CB -2.153 29.336 31.823 -0.557 0.000 0.646 208 V HN 0.326 nan 8.190 nan 0.000 0.447 209 P HA -0.160 nan 4.420 nan 0.000 0.215 209 P C 1.339 178.434 177.300 -0.343 0.000 1.153 209 P CA 1.688 64.526 63.100 -0.437 0.000 0.853 209 P CB -0.008 31.465 31.700 -0.379 0.000 0.788 210 D N -0.844 119.384 120.400 -0.286 0.000 2.144 210 D HA -0.120 4.515 4.640 -0.008 0.000 0.199 210 D C 1.827 177.933 176.300 -0.323 0.000 0.984 210 D CA 0.962 54.826 54.000 -0.227 0.000 0.834 210 D CB -0.604 40.094 40.800 -0.169 0.000 0.955 210 D HN 0.074 nan 8.370 nan 0.000 0.465 211 I N 0.074 120.364 120.570 -0.466 0.000 2.142 211 I HA -0.260 3.905 4.170 -0.008 0.000 0.240 211 I C 2.489 178.025 176.117 -0.968 0.000 1.078 211 I CA 0.672 61.531 61.300 -0.734 0.000 1.343 211 I CB -0.231 37.267 38.000 -0.836 0.000 1.046 211 I HN 0.043 nan 8.210 nan 0.000 0.405 212 L N 0.220 120.951 121.223 -0.820 0.000 2.079 212 L HA -0.236 4.099 4.340 -0.008 0.000 0.210 212 L C 2.759 179.350 176.870 -0.464 0.000 1.081 212 L CA 1.325 55.680 54.840 -0.809 0.000 0.752 212 L CB -0.611 40.863 42.059 -0.975 0.000 0.896 212 L HN 0.255 nan 8.230 nan 0.000 0.433 213 R N 0.169 120.510 120.500 -0.265 0.000 2.115 213 R HA -0.126 4.210 4.340 -0.008 0.000 0.226 213 R C 2.311 178.600 176.300 -0.019 0.000 1.100 213 R CA 1.172 57.270 56.100 -0.003 0.000 0.980 213 R CB -0.108 30.216 30.300 0.040 0.000 0.875 213 R HN 0.339 nan 8.270 nan 0.000 0.445 214 A N 0.525 123.264 122.820 -0.134 0.000 1.873 214 A HA -0.096 4.219 4.320 -0.008 0.000 0.215 214 A C 2.031 179.643 177.584 0.047 0.000 1.186 214 A CA 1.001 53.011 52.037 -0.045 0.000 0.616 214 A CB -0.788 18.165 19.000 -0.078 0.000 0.823 214 A HN 0.395 nan 8.150 nan 0.000 0.442 215 F N 0.750 120.475 119.950 -0.375 0.000 2.095 215 F HA -0.262 4.260 4.527 -0.008 0.000 0.298 215 F C 2.690 178.293 175.800 -0.329 0.000 1.104 215 F CA 1.290 58.893 58.000 -0.662 0.000 1.232 215 F CB -0.283 37.759 39.000 -1.597 0.000 0.987 215 F HN 0.508 nan 8.300 nan 0.000 0.475 216 E N 0.677 120.932 120.200 0.092 0.000 2.209 216 E HA -0.271 4.074 4.350 -0.008 0.000 0.196 216 E C 1.470 178.230 176.600 0.265 0.000 0.993 216 E CA 1.353 57.983 56.400 0.382 0.000 0.819 216 E CB -0.569 29.433 29.700 0.503 0.000 0.745 216 E HN 0.557 nan 8.360 nan 0.000 0.477 217 Q N 0.172 120.077 119.800 0.174 0.000 2.360 217 Q HA 0.144 4.479 4.340 -0.008 0.000 0.202 217 Q C -0.157 175.910 176.000 0.111 0.000 0.915 217 Q CA 0.232 56.114 55.803 0.132 0.000 0.943 217 Q CB 0.612 29.411 28.738 0.103 0.000 1.064 217 Q HN 0.144 nan 8.270 nan 0.000 0.511 218 S N 1.096 116.869 115.700 0.122 0.000 3.682 218 S HA -0.190 4.276 4.470 -0.008 0.000 0.354 218 S C -0.417 174.223 174.600 0.068 0.000 1.034 218 S CA 0.728 58.984 58.200 0.093 0.000 1.084 218 S CB -1.120 62.139 63.200 0.099 0.000 0.903 218 S HN 0.498 nan 8.310 nan 0.000 0.470 219 Q N -0.024 119.820 119.800 0.074 0.000 2.365 219 Q HA 0.459 4.794 4.340 -0.008 0.000 0.269 219 Q C -2.804 173.248 176.000 0.086 0.000 1.061 219 Q CA -2.445 53.396 55.803 0.065 0.000 0.816 219 Q CB 1.583 30.354 28.738 0.055 0.000 1.325 219 Q HN 0.072 nan 8.270 nan 0.000 0.446 220 P HA -0.051 nan 4.420 nan 0.000 0.268 220 P C -0.885 176.479 177.300 0.107 0.000 1.204 220 P CA -0.044 63.122 63.100 0.111 0.000 0.768 220 P CB 0.555 32.292 31.700 0.063 0.000 0.842 221 V N 5.463 125.468 119.914 0.151 0.000 2.583 221 V HA 0.210 4.325 4.120 -0.008 0.000 0.287 221 V C -0.168 175.988 176.094 0.104 0.000 1.051 221 V CA -0.443 61.896 62.300 0.065 0.000 1.010 221 V CB 0.172 31.973 31.823 -0.037 0.000 0.988 221 V HN 0.262 nan 8.190 nan 0.000 0.478 222 I N 8.036 128.638 120.570 0.052 0.000 2.287 222 I HA 0.295 4.460 4.170 -0.008 0.000 0.290 222 I C 0.161 176.318 176.117 0.068 0.000 1.069 222 I CA -0.472 60.865 61.300 0.062 0.000 1.237 222 I CB 0.614 38.632 38.000 0.031 0.000 1.418 222 I HN 0.388 nan 8.210 nan 0.000 0.481 223 I N 6.831 127.480 120.570 0.132 0.000 2.452 223 I HA 0.153 4.318 4.170 -0.008 0.000 0.287 223 I C 1.639 177.816 176.117 0.101 0.000 1.079 223 I CA -0.087 61.289 61.300 0.128 0.000 1.387 223 I CB 0.503 38.653 38.000 0.249 0.000 1.404 223 I HN 0.475 nan 8.210 nan 0.000 0.522 224 R N 4.072 124.614 120.500 0.069 0.000 2.065 224 R HA -0.018 4.317 4.340 -0.008 0.000 0.224 224 R C 0.789 177.141 176.300 0.085 0.000 1.161 224 R CA 0.985 57.122 56.100 0.062 0.000 0.923 224 R CB -0.363 29.964 30.300 0.044 0.000 0.822 224 R HN 0.546 nan 8.270 nan 0.000 0.437 225 N N 1.413 120.167 118.700 0.089 0.000 2.816 225 N HA 0.154 4.889 4.740 -0.008 0.000 0.236 225 N C -2.192 173.400 175.510 0.137 0.000 1.076 225 N CA -1.746 51.375 53.050 0.118 0.000 0.902 225 N CB 1.423 39.962 38.487 0.085 0.000 1.149 225 N HN -0.161 nan 8.380 nan 0.000 0.506 226 P HA -0.091 nan 4.420 nan 0.000 0.216 226 P C 0.213 177.481 177.300 -0.054 0.000 1.150 226 P CA 1.433 64.575 63.100 0.070 0.000 0.843 226 P CB 0.231 31.988 31.700 0.095 0.000 0.787 227 H N -1.457 117.646 119.070 0.055 0.000 2.547 227 H HA 0.351 4.902 4.556 -0.008 0.000 0.266 227 H C 0.735 176.067 175.328 0.008 0.000 0.988 227 H CA -0.136 55.932 56.048 0.033 0.000 1.147 227 H CB -0.771 29.012 29.762 0.034 0.000 1.365 227 H HN 0.046 nan 8.280 nan 0.000 0.589 228 A N 1.617 124.501 122.820 0.106 0.000 2.522 228 A HA 0.237 4.552 4.320 -0.008 0.000 0.256 228 A C 0.106 177.668 177.584 -0.037 0.000 1.086 228 A CA -0.094 51.964 52.037 0.035 0.000 0.763 228 A CB -0.566 18.458 19.000 0.040 0.000 1.024 228 A HN 0.339 nan 8.150 nan 0.000 0.502 229 I N 3.127 123.610 120.570 -0.144 0.000 2.385 229 I HA 0.476 4.642 4.170 -0.008 0.000 0.294 229 I C 0.487 176.231 176.117 -0.622 0.000 0.988 229 I CA -0.220 60.837 61.300 -0.405 0.000 1.265 229 I CB 1.215 38.831 38.000 -0.640 0.000 1.388 229 I HN 0.736 nan 8.210 nan 0.000 0.480 230 R N 6.221 126.337 120.500 -0.640 0.000 2.707 230 R HA 0.400 4.735 4.340 -0.008 0.000 0.272 230 R C -2.712 173.155 176.300 -0.722 0.000 1.011 230 R CA -1.661 53.993 56.100 -0.744 0.000 0.893 230 R CB 2.034 31.691 30.300 -1.072 0.000 1.233 230 R HN 0.311 nan 8.270 nan 0.000 0.464 231 P HA 0.080 nan 4.420 nan 0.000 0.225 231 P C -0.934 176.280 177.300 -0.142 0.000 1.830 231 P CA -0.380 62.615 63.100 -0.175 0.000 1.051 231 P CB -0.177 31.541 31.700 0.031 0.000 1.929 232 W N 2.872 124.196 121.300 0.040 0.000 2.193 232 W HA 0.187 4.843 4.660 -0.006 0.000 0.338 232 W C 1.015 177.589 176.519 0.091 0.000 1.310 232 W CA 0.042 57.414 57.345 0.045 0.000 1.243 232 W CB 0.499 29.964 29.460 0.008 0.000 1.165 232 W HN 0.322 nan 8.180 nan 0.000 0.566 233 Q N 1.586 121.602 119.800 0.360 0.000 2.353 233 Q HA 0.223 4.559 4.340 -0.008 0.000 0.275 233 Q C -0.884 175.250 176.000 0.224 0.000 1.029 233 Q CA -1.173 54.798 55.803 0.280 0.000 0.848 233 Q CB 1.699 30.582 28.738 0.242 0.000 1.390 233 Q HN 0.511 nan 8.270 nan 0.000 0.401 234 H N 2.093 121.246 119.070 0.137 0.000 2.897 234 H HA 0.002 4.553 4.556 -0.008 0.000 0.347 234 H C 0.931 176.167 175.328 -0.155 0.000 1.068 234 H CA 0.912 56.978 56.048 0.030 0.000 1.426 234 H CB 1.870 31.718 29.762 0.143 0.000 1.410 234 H HN 0.697 nan 8.280 nan 0.000 0.597 235 V N 6.135 125.752 119.914 -0.495 0.000 2.453 235 V HA -0.262 3.853 4.120 -0.008 0.000 0.252 235 V C 2.245 178.057 176.094 -0.470 0.000 1.068 235 V CA 2.010 64.002 62.300 -0.512 0.000 1.070 235 V CB -0.485 30.768 31.823 -0.950 0.000 0.664 235 V HN 0.736 nan 8.190 nan 0.000 0.461 236 L N -0.365 120.608 121.223 -0.417 0.000 2.291 236 L HA -0.062 4.273 4.340 -0.008 0.000 0.214 236 L C 2.659 179.120 176.870 -0.682 0.000 1.120 236 L CA 1.075 55.486 54.840 -0.714 0.000 0.799 236 L CB -0.649 40.559 42.059 -1.419 0.000 0.925 236 L HN 0.390 nan 8.230 nan 0.000 0.446 237 E N 0.805 120.779 120.200 -0.376 0.000 2.007 237 E HA -0.168 4.177 4.350 -0.008 0.000 0.194 237 E C -0.421 176.168 176.600 -0.018 0.000 0.999 237 E CA 1.434 57.827 56.400 -0.012 0.000 0.811 237 E CB -1.488 28.320 29.700 0.179 0.000 0.762 237 E HN 0.424 nan 8.360 nan 0.000 0.450 238 P HA -0.101 nan 4.420 nan 0.000 0.219 238 P C 1.701 178.209 177.300 -1.320 0.000 1.150 238 P CA 0.912 63.592 63.100 -0.699 0.000 0.814 238 P CB 0.013 31.411 31.700 -0.503 0.000 0.787 239 L N 1.054 121.685 121.223 -0.987 0.000 2.079 239 L HA -0.158 4.177 4.340 -0.008 0.000 0.210 239 L C 2.888 179.304 176.870 -0.756 0.000 1.081 239 L CA 2.358 56.647 54.840 -0.918 0.000 0.752 239 L CB -1.821 39.975 42.059 -0.439 0.000 0.896 239 L HN 0.100 nan 8.230 nan 0.000 0.433 240 S N -1.238 114.183 115.700 -0.465 0.000 2.382 240 S HA -0.118 4.348 4.470 -0.008 0.000 0.228 240 S C 2.165 176.582 174.600 -0.305 0.000 1.027 240 S CA 0.952 58.979 58.200 -0.289 0.000 0.991 240 S CB -1.228 62.135 63.200 0.271 0.000 0.823 240 S HN 0.394 nan 8.310 nan 0.000 0.469 241 G N 0.210 108.632 108.800 -0.630 0.000 2.402 241 G HA2 -0.072 3.883 3.960 -0.008 0.000 0.216 241 G HA3 -0.072 3.883 3.960 -0.008 0.000 0.216 241 G C 1.285 175.691 174.900 -0.823 0.000 1.162 241 G CA 0.678 45.037 45.100 -1.234 0.000 0.777 241 G HN 0.665 nan 8.290 nan 0.000 0.539 242 Y N 0.328 120.134 120.300 -0.824 0.000 2.181 242 Y HA -0.071 4.474 4.550 -0.007 0.000 0.288 242 Y C 2.816 178.663 175.900 -0.087 0.000 1.146 242 Y CA 0.215 58.105 58.100 -0.350 0.000 1.164 242 Y CB -0.217 38.106 38.460 -0.228 0.000 0.982 242 Y HN 0.084 nan 8.280 nan 0.000 0.515 243 L N -0.693 120.464 121.223 -0.111 0.000 2.027 243 L HA -0.243 4.092 4.340 -0.008 0.000 0.206 243 L C 2.471 179.415 176.870 0.124 0.000 1.074 243 L CA 0.674 55.495 54.840 -0.032 0.000 0.745 243 L CB -0.568 41.151 42.059 -0.565 0.000 0.898 243 L HN 0.241 nan 8.230 nan 0.000 0.433 244 L N -0.129 121.068 121.223 -0.043 0.000 2.042 244 L HA -0.223 4.112 4.340 -0.008 0.000 0.210 244 L C 2.332 179.116 176.870 -0.145 0.000 1.076 244 L CA 1.653 56.461 54.840 -0.053 0.000 0.749 244 L CB -0.527 41.538 42.059 0.010 0.000 0.893 244 L HN 0.138 nan 8.230 nan 0.000 0.432 245 L N -0.104 121.025 121.223 -0.155 0.000 2.046 245 L HA -0.072 4.263 4.340 -0.008 0.000 0.208 245 L C 2.518 179.281 176.870 -0.178 0.000 1.077 245 L CA 2.082 56.761 54.840 -0.267 0.000 0.747 245 L CB -1.168 40.738 42.059 -0.256 0.000 0.896 245 L HN 0.282 nan 8.230 nan 0.000 0.432 246 A N -1.037 121.785 122.820 0.003 0.000 1.908 246 A HA -0.290 4.025 4.320 -0.008 0.000 0.218 246 A C 2.196 179.741 177.584 -0.065 0.000 1.181 246 A CA 2.004 54.078 52.037 0.062 0.000 0.627 246 A CB -0.626 18.617 19.000 0.406 0.000 0.818 246 A HN 0.678 nan 8.150 nan 0.000 0.445 247 Q N -0.547 119.102 119.800 -0.253 0.000 2.050 247 Q HA -0.176 4.159 4.340 -0.008 0.000 0.202 247 Q C 2.070 177.781 176.000 -0.481 0.000 0.980 247 Q CA 1.539 56.880 55.803 -0.770 0.000 0.840 247 Q CB -0.169 28.071 28.738 -0.830 0.000 0.898 247 Q HN 0.448 nan 8.270 nan 0.000 0.424 248 K N 0.682 120.824 120.400 -0.431 0.000 2.057 248 K HA -0.106 4.209 4.320 -0.008 0.000 0.207 248 K C 2.121 178.555 176.600 -0.276 0.000 1.049 248 K CA 0.969 56.939 56.287 -0.529 0.000 0.931 248 K CB -0.362 31.471 32.500 -1.112 0.000 0.714 248 K HN 0.250 nan 8.250 nan 0.000 0.440 249 L N -0.451 120.679 121.223 -0.154 0.000 2.046 249 L HA -0.199 4.136 4.340 -0.008 0.000 0.208 249 L C 2.544 179.465 176.870 0.085 0.000 1.077 249 L CA 1.279 56.133 54.840 0.024 0.000 0.747 249 L CB -0.498 41.578 42.059 0.029 0.000 0.896 249 L HN 0.109 nan 8.230 nan 0.000 0.432 250 Y N 0.819 121.102 120.300 -0.029 0.000 2.133 250 Y HA -0.299 4.246 4.550 -0.008 0.000 0.287 250 Y C 3.001 178.947 175.900 0.077 0.000 1.134 250 Y CA 2.304 60.441 58.100 0.062 0.000 1.133 250 Y CB -0.164 38.395 38.460 0.164 0.000 0.987 250 Y HN 0.271 nan 8.280 nan 0.000 0.502 251 T N -2.933 111.791 114.554 0.284 0.000 2.851 251 T HA -0.090 4.255 4.350 -0.008 0.000 0.262 251 T C 1.384 176.145 174.700 0.101 0.000 1.043 251 T CA 1.460 63.679 62.100 0.198 0.000 1.140 251 T CB -0.346 68.583 68.868 0.102 0.000 0.872 251 T HN 0.243 nan 8.240 nan 0.000 0.446 252 D N 1.113 121.554 120.400 0.069 0.000 2.262 252 D HA 0.362 4.997 4.640 -0.008 0.000 0.212 252 D C 1.524 177.852 176.300 0.046 0.000 0.964 252 D CA 1.287 55.353 54.000 0.109 0.000 0.875 252 D CB 0.119 41.073 40.800 0.256 0.000 0.996 252 D HN 0.702 nan 8.370 nan 0.000 0.497 253 G N 0.590 109.402 108.800 0.020 0.000 2.445 253 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.212 253 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.212 253 G C 0.939 175.707 174.900 -0.220 0.000 1.217 253 G CA 0.497 45.436 45.100 -0.268 0.000 1.002 253 G HN 0.342 nan 8.290 nan 0.000 0.574 254 A N -0.113 122.384 122.820 -0.538 0.000 2.084 254 A HA 0.020 4.335 4.320 -0.008 0.000 0.221 254 A C 2.043 179.574 177.584 -0.088 0.000 1.161 254 A CA 2.638 54.541 52.037 -0.223 0.000 0.653 254 A CB -0.623 18.236 19.000 -0.234 0.000 0.802 254 A HN 1.197 nan 8.150 nan 0.000 0.457 255 E N -1.367 118.754 120.200 -0.132 0.000 2.219 255 E HA -0.229 4.116 4.350 -0.008 0.000 0.198 255 E C 0.794 177.219 176.600 -0.291 0.000 0.998 255 E CA 1.445 57.704 56.400 -0.235 0.000 0.818 255 E CB -0.207 29.287 29.700 -0.344 0.000 0.741 255 E HN 0.807 nan 8.360 nan 0.000 0.477 256 Y N -0.915 119.464 120.300 0.131 0.000 2.507 256 Y HA 0.395 4.940 4.550 -0.008 0.000 0.254 256 Y C 0.626 176.749 175.900 0.371 0.000 1.171 256 Y CA 0.034 58.330 58.100 0.327 0.000 1.238 256 Y CB 0.781 39.333 38.460 0.155 0.000 1.148 256 Y HN 0.024 nan 8.280 nan 0.000 0.525 257 A N 1.415 124.407 122.820 0.287 0.000 3.026 257 A HA 0.350 4.665 4.320 -0.008 0.000 0.272 257 A C 0.069 177.768 177.584 0.192 0.000 1.782 257 A CA 0.074 52.249 52.037 0.232 0.000 1.451 257 A CB -0.812 18.277 19.000 0.149 0.000 1.081 257 A HN 0.504 nan 8.150 nan 0.000 0.611 258 E N 0.064 120.426 120.200 0.270 0.000 2.350 258 E HA 0.594 4.939 4.350 -0.008 0.000 0.243 258 E C 0.107 176.722 176.600 0.026 0.000 0.959 258 E CA -1.107 55.316 56.400 0.039 0.000 0.883 258 E CB 0.662 30.248 29.700 -0.189 0.000 1.820 258 E HN 0.404 nan 8.360 nan 0.000 0.441 259 G N 0.047 108.728 108.800 -0.198 0.000 2.367 259 G HA2 0.501 4.456 3.960 -0.008 0.000 0.314 259 G HA3 0.501 4.456 3.960 -0.008 0.000 0.314 259 G C -1.654 173.016 174.900 -0.383 0.000 1.130 259 G CA -0.388 44.641 45.100 -0.118 0.000 0.864 259 G HN 0.268 nan 8.290 nan 0.000 0.486 260 W N 0.033 121.327 121.300 -0.010 0.000 2.957 260 W HA 0.374 5.031 4.660 -0.004 0.000 0.336 260 W C -0.143 176.238 176.519 -0.230 0.000 1.087 260 W CA -0.821 56.440 57.345 -0.141 0.000 1.235 260 W CB 1.534 30.889 29.460 -0.175 0.000 1.399 260 W HN 0.452 nan 8.180 nan 0.000 0.480 261 N N 1.975 120.610 118.700 -0.109 0.000 2.479 261 N HA 0.626 5.361 4.740 -0.008 0.000 0.285 261 N C -1.484 173.759 175.510 -0.445 0.000 1.075 261 N CA -0.441 52.562 53.050 -0.078 0.000 0.967 261 N CB 1.090 39.608 38.487 0.052 0.000 1.137 261 N HN 0.160 nan 8.380 nan 0.000 0.472 262 F N 0.622 120.612 119.950 0.068 0.000 2.557 262 F HA 0.628 5.150 4.527 -0.007 0.000 0.316 262 F C 0.663 176.504 175.800 0.067 0.000 1.141 262 F CA -0.560 57.350 58.000 -0.150 0.000 0.922 262 F CB 2.278 41.038 39.000 -0.400 0.000 1.194 262 F HN 0.462 nan 8.300 nan 0.000 0.443 263 G N 2.570 111.607 108.800 0.394 0.000 2.559 263 G HA2 0.644 4.599 3.960 -0.008 0.000 0.291 263 G HA3 0.644 4.599 3.960 -0.008 0.000 0.291 263 G C -3.396 171.772 174.900 0.446 0.000 1.424 263 G CA -1.220 44.103 45.100 0.371 0.000 0.786 263 G HN 0.260 nan 8.290 nan 0.000 0.485 264 P HA 0.266 nan 4.420 nan 0.000 0.278 264 P C -0.730 176.702 177.300 0.220 0.000 1.266 264 P CA -0.678 62.581 63.100 0.266 0.000 0.807 264 P CB 1.033 32.869 31.700 0.227 0.000 1.094 265 N N 1.267 120.073 118.700 0.175 0.000 2.513 265 N HA -0.038 4.698 4.740 -0.008 0.000 0.268 265 N C 0.998 176.594 175.510 0.144 0.000 1.180 265 N CA 0.060 53.197 53.050 0.145 0.000 0.948 265 N CB 0.118 38.672 38.487 0.112 0.000 1.083 265 N HN 0.506 nan 8.380 nan 0.000 0.455 266 D N 2.569 123.053 120.400 0.140 0.000 2.133 266 D HA -0.142 4.493 4.640 -0.008 0.000 0.195 266 D C 1.478 177.857 176.300 0.131 0.000 0.997 266 D CA 1.349 55.439 54.000 0.150 0.000 0.840 266 D CB 0.002 40.885 40.800 0.138 0.000 0.947 266 D HN 0.643 nan 8.370 nan 0.000 0.452 267 A N -0.168 122.716 122.820 0.106 0.000 2.186 267 A HA -0.186 4.129 4.320 -0.008 0.000 0.219 267 A C 1.855 179.494 177.584 0.091 0.000 1.159 267 A CA 1.911 54.002 52.037 0.090 0.000 0.680 267 A CB -0.516 18.529 19.000 0.075 0.000 0.787 267 A HN 0.320 nan 8.150 nan 0.000 0.467 268 D N -0.671 119.792 120.400 0.105 0.000 2.277 268 D HA 0.284 4.919 4.640 -0.008 0.000 0.209 268 D C 1.042 177.405 176.300 0.104 0.000 0.970 268 D CA 0.690 54.756 54.000 0.111 0.000 0.874 268 D CB -0.194 40.687 40.800 0.135 0.000 0.982 268 D HN 0.385 nan 8.370 nan 0.000 0.504 269 A N 0.105 122.980 122.820 0.092 0.000 2.565 269 A HA 0.433 4.749 4.320 -0.008 0.000 0.237 269 A C 0.543 178.124 177.584 -0.005 0.000 1.053 269 A CA 0.854 52.904 52.037 0.022 0.000 0.755 269 A CB -0.202 18.786 19.000 -0.020 0.000 0.980 269 A HN 0.384 nan 8.150 nan 0.000 0.506 270 T N 0.058 114.602 114.554 -0.016 0.000 2.816 270 T HA 0.782 5.127 4.350 -0.008 0.000 0.299 270 T C -3.292 171.394 174.700 -0.023 0.000 1.230 270 T CA -1.571 60.523 62.100 -0.010 0.000 1.007 270 T CB 1.960 70.848 68.868 0.034 0.000 1.289 270 T HN 0.487 nan 8.240 nan 0.000 0.508 271 P HA 0.200 nan 4.420 nan 0.000 0.277 271 P C 1.605 178.911 177.300 0.010 0.000 1.240 271 P CA -0.477 62.606 63.100 -0.028 0.000 0.798 271 P CB 1.139 32.810 31.700 -0.050 0.000 0.979 272 V N 1.368 121.311 119.914 0.048 0.000 2.380 272 V HA -0.286 3.829 4.120 -0.008 0.000 0.251 272 V C 2.371 178.358 176.094 -0.179 0.000 1.063 272 V CA 2.277 64.582 62.300 0.009 0.000 1.055 272 V CB -1.553 30.297 31.823 0.044 0.000 0.657 272 V HN 0.662 nan 8.190 nan 0.000 0.455 273 K N 1.338 121.624 120.400 -0.189 0.000 2.044 273 K HA -0.354 3.961 4.320 -0.008 0.000 0.210 273 K C 2.208 178.580 176.600 -0.381 0.000 1.049 273 K CA 2.506 58.596 56.287 -0.327 0.000 0.927 273 K CB -0.670 31.720 32.500 -0.184 0.000 0.713 273 K HN 0.757 nan 8.250 nan 0.000 0.443 274 N N -0.112 118.456 118.700 -0.220 0.000 2.058 274 N HA -0.189 4.547 4.740 -0.008 0.000 0.191 274 N C 1.945 177.309 175.510 -0.244 0.000 1.037 274 N CA 1.414 54.353 53.050 -0.186 0.000 0.848 274 N CB -0.083 38.347 38.487 -0.095 0.000 1.021 274 N HN 0.105 nan 8.380 nan 0.000 0.422 275 I N 1.032 121.462 120.570 -0.234 0.000 2.113 275 I HA -0.289 3.876 4.170 -0.008 0.000 0.242 275 I C 2.352 178.246 176.117 -0.371 0.000 1.064 275 I CA 1.000 62.119 61.300 -0.302 0.000 1.320 275 I CB -0.700 37.055 38.000 -0.408 0.000 1.028 275 I HN 0.056 nan 8.210 nan 0.000 0.406 276 V N 0.193 119.832 119.914 -0.458 0.000 2.287 276 V HA -0.317 3.798 4.120 -0.008 0.000 0.248 276 V C 2.397 178.200 176.094 -0.484 0.000 1.053 276 V CA 2.119 64.106 62.300 -0.521 0.000 1.027 276 V CB -0.865 30.491 31.823 -0.778 0.000 0.646 276 V HN 0.471 nan 8.190 nan 0.000 0.447 277 E N -0.375 119.481 120.200 -0.574 0.000 2.085 277 E HA -0.280 4.065 4.350 -0.008 0.000 0.194 277 E C 2.383 178.823 176.600 -0.268 0.000 0.994 277 E CA 1.466 57.642 56.400 -0.375 0.000 0.801 277 E CB -0.182 29.357 29.700 -0.268 0.000 0.743 277 E HN 0.655 nan 8.360 nan 0.000 0.453 278 Q N -0.079 119.532 119.800 -0.315 0.000 2.079 278 Q HA -0.124 4.211 4.340 -0.008 0.000 0.200 278 Q C 2.259 177.927 176.000 -0.553 0.000 0.974 278 Q CA 1.153 56.689 55.803 -0.444 0.000 0.840 278 Q CB -0.046 28.430 28.738 -0.436 0.000 0.898 278 Q HN 0.370 nan 8.270 nan 0.000 0.430 279 M N -0.203 119.209 119.600 -0.313 0.000 2.117 279 M HA -0.173 4.302 4.480 -0.008 0.000 0.262 279 M C 2.276 178.657 176.300 0.135 0.000 1.065 279 M CA 1.096 56.363 55.300 -0.055 0.000 1.114 279 M CB -0.269 32.340 32.600 0.016 0.000 1.361 279 M HN 0.051 nan 8.290 nan 0.000 0.408 280 V N 0.852 120.796 119.914 0.050 0.000 2.324 280 V HA -0.322 3.793 4.120 -0.008 0.000 0.250 280 V C 2.232 178.319 176.094 -0.012 0.000 1.060 280 V CA 1.893 64.148 62.300 -0.075 0.000 1.042 280 V CB -0.761 31.020 31.823 -0.070 0.000 0.650 280 V HN 0.469 nan 8.190 nan 0.000 0.450 281 K N -0.945 119.436 120.400 -0.031 0.000 2.002 281 K HA -0.163 4.152 4.320 -0.008 0.000 0.209 281 K C 2.170 178.891 176.600 0.203 0.000 1.048 281 K CA 1.981 58.291 56.287 0.039 0.000 0.930 281 K CB -0.415 32.074 32.500 -0.019 0.000 0.714 281 K HN 0.540 nan 8.250 nan 0.000 0.438 282 Y N -0.674 119.671 120.300 0.074 0.000 2.274 282 Y HA -0.273 4.272 4.550 -0.008 0.000 0.290 282 Y C 2.392 178.359 175.900 0.111 0.000 1.145 282 Y CA 0.096 58.241 58.100 0.076 0.000 1.203 282 Y CB -0.089 38.426 38.460 0.091 0.000 0.984 282 Y HN 0.397 nan 8.280 nan 0.000 0.533 283 W N 0.958 122.335 121.300 0.129 0.000 2.441 283 W HA 0.147 4.803 4.660 -0.008 0.000 0.302 283 W C 1.286 177.781 176.519 -0.039 0.000 1.191 283 W CA 2.288 59.653 57.345 0.034 0.000 1.327 283 W CB -0.208 29.197 29.460 -0.091 0.000 1.128 283 W HN 0.264 nan 8.180 nan 0.000 0.522 284 G N 1.157 110.069 108.800 0.186 0.000 2.545 284 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.240 284 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.240 284 G C -0.046 174.925 174.900 0.120 0.000 1.172 284 G CA 0.116 45.265 45.100 0.081 0.000 0.949 284 G HN 0.341 nan 8.290 nan 0.000 0.574 285 E N 2.440 122.686 120.200 0.077 0.000 2.459 285 E HA 0.348 4.693 4.350 -0.008 0.000 0.264 285 E C 1.343 178.046 176.600 0.171 0.000 1.055 285 E CA 1.220 57.672 56.400 0.087 0.000 0.957 285 E CB -0.138 29.592 29.700 0.050 0.000 0.952 285 E HN 2.684 nan 8.360 nan 0.000 0.448 286 G N 1.377 110.230 108.800 0.088 0.000 2.212 286 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.267 286 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.267 286 G C 0.285 175.124 174.900 -0.102 0.000 1.002 286 G CA 0.690 45.829 45.100 0.065 0.000 0.729 286 G HN 1.089 nan 8.290 nan 0.000 0.517 287 A N -0.191 122.485 122.820 -0.241 0.000 2.273 287 A HA 0.920 5.235 4.320 -0.008 0.000 0.315 287 A C 0.297 177.716 177.584 -0.275 0.000 1.256 287 A CA 0.754 52.354 52.037 -0.729 0.000 0.851 287 A CB 1.282 19.537 19.000 -1.242 0.000 1.172 287 A HN 1.932 nan 8.150 nan 0.000 0.508 288 S N 1.903 117.586 115.700 -0.029 0.000 2.752 288 S HA 0.922 5.387 4.470 -0.008 0.000 0.284 288 S C -0.949 173.920 174.600 0.448 0.000 1.189 288 S CA -0.559 57.773 58.200 0.220 0.000 0.835 288 S CB 1.524 64.785 63.200 0.102 0.000 1.192 288 S HN 1.815 nan 8.310 nan 0.000 0.506 289 W N -0.588 120.732 121.300 0.033 0.000 2.959 289 W HA 0.763 5.418 4.660 -0.008 0.000 0.358 289 W C -2.086 174.436 176.519 0.005 0.000 1.228 289 W CA -0.792 56.569 57.345 0.026 0.000 1.183 289 W CB 0.403 29.877 29.460 0.023 0.000 1.467 289 W HN 0.901 nan 8.180 nan 0.000 0.578 290 Q N 0.961 120.777 119.800 0.027 0.000 2.482 290 Q HA 0.607 4.942 4.340 -0.008 0.000 0.286 290 Q C -1.303 174.677 176.000 -0.032 0.000 1.007 290 Q CA -0.971 54.731 55.803 -0.168 0.000 0.801 290 Q CB 3.978 32.664 28.738 -0.086 0.000 1.455 290 Q HN 0.501 nan 8.270 nan 0.000 0.398 302 Y N -0.128 120.184 120.300 0.020 0.000 2.558 302 Y HA 0.474 5.019 4.550 -0.007 0.000 0.333 302 Y C -1.517 174.448 175.900 0.108 0.000 1.125 302 Y CA -1.504 56.581 58.100 -0.025 0.000 1.039 302 Y CB 1.040 39.465 38.460 -0.059 0.000 1.331 302 Y HN 0.605 nan 8.280 nan 0.000 0.456 303 L N 5.129 126.521 121.223 0.283 0.000 2.477 303 L HA 0.353 4.688 4.340 -0.008 0.000 0.272 303 L C -0.454 176.596 176.870 0.300 0.000 1.157 303 L CA 0.614 55.630 54.840 0.293 0.000 0.889 303 L CB -0.160 42.035 42.059 0.227 0.000 1.158 303 L HN 1.046 nan 8.230 nan 0.000 0.473 304 K N 4.854 125.426 120.400 0.286 0.000 2.522 304 K HA 0.724 5.039 4.320 -0.008 0.000 0.275 304 K C -1.783 174.964 176.600 0.244 0.000 1.006 304 K CA -1.070 55.364 56.287 0.244 0.000 0.890 304 K CB 1.662 34.283 32.500 0.202 0.000 1.475 304 K HN 0.459 nan 8.250 nan 0.000 0.441 305 L N 0.669 122.013 121.223 0.202 0.000 2.342 305 L HA 0.403 4.738 4.340 -0.008 0.000 0.271 305 L C -0.855 176.089 176.870 0.123 0.000 1.008 305 L CA -1.124 53.817 54.840 0.168 0.000 0.818 305 L CB 1.883 44.062 42.059 0.200 0.000 1.296 305 L HN 0.755 nan 8.230 nan 0.000 0.427 306 D N 1.008 121.452 120.400 0.074 0.000 2.317 306 D HA 0.181 4.816 4.640 -0.008 0.000 0.234 306 D C -0.432 175.917 176.300 0.081 0.000 1.112 306 D CA -0.340 53.696 54.000 0.059 0.000 0.840 306 D CB 1.547 42.348 40.800 0.002 0.000 1.078 306 D HN 0.527 nan 8.370 nan 0.000 0.486 307 C N 3.234 122.610 119.300 0.126 0.000 2.470 307 C HA 0.176 4.631 4.460 -0.008 0.000 0.311 307 C C 2.087 177.180 174.990 0.172 0.000 1.387 307 C CA -0.459 58.649 59.018 0.150 0.000 1.783 307 C CB -1.470 26.432 27.740 0.270 0.000 2.416 307 C HN 0.562 nan 8.230 nan 0.000 0.558 308 S N 1.236 117.004 115.700 0.114 0.000 2.402 308 S HA -0.178 4.288 4.470 -0.008 0.000 0.229 308 S C 2.102 176.779 174.600 0.129 0.000 1.021 308 S CA 1.158 59.424 58.200 0.110 0.000 0.974 308 S CB -0.067 63.166 63.200 0.055 0.000 0.800 308 S HN 0.781 nan 8.310 nan 0.000 0.484 309 K N 1.500 121.958 120.400 0.097 0.000 2.026 309 K HA -0.069 4.246 4.320 -0.008 0.000 0.208 309 K C 2.279 179.084 176.600 0.341 0.000 1.048 309 K CA 1.224 57.578 56.287 0.111 0.000 0.929 309 K CB -0.365 32.088 32.500 -0.078 0.000 0.713 309 K HN 0.295 nan 8.250 nan 0.000 0.439 310 A N 1.638 124.665 122.820 0.345 0.000 1.902 310 A HA -0.216 4.099 4.320 -0.008 0.000 0.217 310 A C 2.063 179.928 177.584 0.469 0.000 1.181 310 A CA 1.864 54.149 52.037 0.413 0.000 0.623 310 A CB -0.496 18.536 19.000 0.052 0.000 0.818 310 A HN 0.399 nan 8.150 nan 0.000 0.443 311 K N -1.174 119.474 120.400 0.414 0.000 2.001 311 K HA -0.111 4.204 4.320 -0.008 0.000 0.208 311 K C 1.949 178.703 176.600 0.256 0.000 1.048 311 K CA 1.644 58.136 56.287 0.342 0.000 0.932 311 K CB -0.219 32.434 32.500 0.256 0.000 0.715 311 K HN 0.345 nan 8.250 nan 0.000 0.437 312 M N 0.614 120.348 119.600 0.222 0.000 2.254 312 M HA -0.080 4.395 4.480 -0.008 0.000 0.265 312 M C 1.675 178.103 176.300 0.213 0.000 1.066 312 M CA 1.555 56.960 55.300 0.176 0.000 1.123 312 M CB -0.425 32.250 32.600 0.127 0.000 1.388 312 M HN 0.255 nan 8.290 nan 0.000 0.425 313 Q N -0.953 119.035 119.800 0.313 0.000 2.350 313 Q HA 0.233 4.568 4.340 -0.008 0.000 0.225 313 Q C 1.710 177.967 176.000 0.428 0.000 0.878 313 Q CA 0.286 56.323 55.803 0.391 0.000 0.935 313 Q CB 0.876 29.918 28.738 0.506 0.000 1.099 313 Q HN 0.422 nan 8.270 nan 0.000 0.527 314 L N -1.249 120.181 121.223 0.345 0.000 2.672 314 L HA 0.318 4.653 4.340 -0.008 0.000 0.236 314 L C 0.915 177.919 176.870 0.223 0.000 1.092 314 L CA 0.351 55.309 54.840 0.197 0.000 0.887 314 L CB 0.676 42.795 42.059 0.100 0.000 1.168 314 L HN 0.332 nan 8.230 nan 0.000 0.502 315 G N 0.181 109.140 108.800 0.265 0.000 2.160 315 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.251 315 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.251 315 G C -0.232 174.866 174.900 0.331 0.000 1.008 315 G CA 0.100 45.336 45.100 0.227 0.000 0.724 315 G HN 0.340 nan 8.290 nan 0.000 0.514 316 W N 2.575 124.014 121.300 0.230 0.000 2.237 316 W HA 0.686 5.342 4.660 -0.007 0.000 0.335 316 W C 0.508 177.228 176.519 0.336 0.000 1.230 316 W CA 0.449 57.956 57.345 0.271 0.000 1.253 316 W CB 0.598 30.246 29.460 0.313 0.000 1.129 316 W HN 0.536 nan 8.180 nan 0.000 0.590 317 H N 2.870 121.270 119.070 -1.116 0.000 3.112 317 H HA 0.402 4.953 4.556 -0.008 0.000 0.347 317 H C -2.972 171.564 175.328 -1.320 0.000 1.188 317 H CA -2.175 53.263 56.048 -1.016 0.000 1.240 317 H CB 0.718 30.231 29.762 -0.414 0.000 1.920 317 H HN 0.134 nan 8.280 nan 0.000 0.535 318 P HA 0.335 nan 4.420 nan 0.000 0.274 318 P C 0.424 177.477 177.300 -0.410 0.000 1.260 318 P CA -0.297 62.455 63.100 -0.582 0.000 0.793 318 P CB 1.404 33.001 31.700 -0.172 0.000 1.048 319 R N -1.954 118.381 120.500 -0.275 0.000 2.561 319 R HA 0.177 4.513 4.340 -0.008 0.000 0.213 319 R C -0.303 176.030 176.300 0.055 0.000 0.885 319 R CA 0.100 56.036 56.100 -0.272 0.000 1.002 319 R CB 0.247 30.098 30.300 -0.748 0.000 1.432 319 R HN 0.431 nan 8.270 nan 0.000 0.651 320 W N 3.755 125.039 121.300 -0.025 0.000 2.573 320 W HA 0.337 4.992 4.660 -0.008 0.000 0.326 320 W C 0.091 176.653 176.519 0.072 0.000 1.049 320 W CA -1.704 55.657 57.345 0.026 0.000 1.220 320 W CB 0.524 30.007 29.460 0.038 0.000 1.373 320 W HN 0.028 nan 8.180 nan 0.000 0.507 321 N N 1.782 120.654 118.700 0.287 0.000 2.379 321 N HA 0.078 4.813 4.740 -0.008 0.000 0.260 321 N C 0.792 176.433 175.510 0.218 0.000 1.254 321 N CA -0.497 52.675 53.050 0.204 0.000 0.958 321 N CB 0.751 39.323 38.487 0.141 0.000 1.208 321 N HN 0.351 nan 8.380 nan 0.000 0.532 322 L N 0.899 122.234 121.223 0.186 0.000 2.042 322 L HA -0.181 4.154 4.340 -0.008 0.000 0.210 322 L C 1.568 178.538 176.870 0.166 0.000 1.076 322 L CA 1.807 56.756 54.840 0.181 0.000 0.749 322 L CB -1.213 40.936 42.059 0.150 0.000 0.893 322 L HN 0.531 nan 8.230 nan 0.000 0.432 323 N N -1.008 117.784 118.700 0.153 0.000 2.084 323 N HA -0.151 4.584 4.740 -0.008 0.000 0.190 323 N C 1.752 177.382 175.510 0.200 0.000 1.030 323 N CA 1.980 55.154 53.050 0.207 0.000 0.849 323 N CB -0.836 37.760 38.487 0.181 0.000 1.012 323 N HN 0.370 nan 8.380 nan 0.000 0.423 324 T N 0.201 114.807 114.554 0.087 0.000 2.684 324 T HA -0.123 4.222 4.350 -0.008 0.000 0.267 324 T C 1.881 176.601 174.700 0.034 0.000 1.036 324 T CA 1.752 63.821 62.100 -0.051 0.000 1.148 324 T CB -0.666 68.118 68.868 -0.141 0.000 0.863 324 T HN 0.307 nan 8.240 nan 0.000 0.436 325 T N 2.536 117.194 114.554 0.174 0.000 2.652 325 T HA -0.015 4.330 4.350 -0.008 0.000 0.267 325 T C 1.992 176.864 174.700 0.287 0.000 1.039 325 T CA 1.065 63.351 62.100 0.311 0.000 1.153 325 T CB -0.557 68.535 68.868 0.373 0.000 0.863 325 T HN 0.267 nan 8.240 nan 0.000 0.428 326 L N 0.659 122.023 121.223 0.234 0.000 2.079 326 L HA -0.123 4.212 4.340 -0.008 0.000 0.210 326 L C 2.741 179.822 176.870 0.351 0.000 1.081 326 L CA 1.477 56.454 54.840 0.228 0.000 0.752 326 L CB -0.570 41.577 42.059 0.147 0.000 0.896 326 L HN 0.389 nan 8.230 nan 0.000 0.433 327 E N -0.096 120.281 120.200 0.296 0.000 2.051 327 E HA -0.247 4.098 4.350 -0.008 0.000 0.192 327 E C 2.225 178.826 176.600 0.003 0.000 0.991 327 E CA 1.403 57.787 56.400 -0.027 0.000 0.799 327 E CB -0.193 29.232 29.700 -0.459 0.000 0.748 327 E HN 0.428 nan 8.360 nan 0.000 0.449 328 Y N 0.359 120.649 120.300 -0.017 0.000 2.224 328 Y HA -0.230 4.315 4.550 -0.008 0.000 0.289 328 Y C 2.196 178.259 175.900 0.272 0.000 1.146 328 Y CA 0.761 58.900 58.100 0.066 0.000 1.182 328 Y CB 0.026 38.440 38.460 -0.076 0.000 0.983 328 Y HN 0.200 nan 8.280 nan 0.000 0.524 329 I N -0.998 119.810 120.570 0.397 0.000 2.142 329 I HA -0.260 3.906 4.170 -0.008 0.000 0.240 329 I C 2.310 178.667 176.117 0.400 0.000 1.078 329 I CA 1.231 62.726 61.300 0.326 0.000 1.343 329 I CB -1.562 36.530 38.000 0.153 0.000 1.046 329 I HN 0.053 nan 8.210 nan 0.000 0.405 330 V N 1.434 121.572 119.914 0.374 0.000 2.343 330 V HA -0.197 3.918 4.120 -0.008 0.000 0.247 330 V C 2.720 179.023 176.094 0.349 0.000 1.051 330 V CA 2.028 64.594 62.300 0.443 0.000 1.036 330 V CB -1.519 30.561 31.823 0.430 0.000 0.654 330 V HN 0.529 nan 8.190 nan 0.000 0.451 331 G N -1.570 107.395 108.800 0.274 0.000 2.446 331 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.217 331 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.217 331 G C 1.386 176.446 174.900 0.267 0.000 1.168 331 G CA 0.841 46.074 45.100 0.221 0.000 0.771 331 G HN 0.607 nan 8.290 nan 0.000 0.551 332 W N 0.439 121.910 121.300 0.284 0.000 2.354 332 W HA -0.110 4.546 4.660 -0.007 0.000 0.315 332 W C 2.499 179.112 176.519 0.157 0.000 1.206 332 W CA 1.731 59.202 57.345 0.210 0.000 1.290 332 W CB -0.290 29.440 29.460 0.450 0.000 1.152 332 W HN 0.310 nan 8.180 nan 0.000 0.489 333 H N 0.402 119.879 119.070 0.679 0.000 2.387 333 H HA -0.139 4.413 4.556 -0.008 0.000 0.299 333 H C 2.012 177.615 175.328 0.460 0.000 1.090 333 H CA 1.945 58.399 56.048 0.677 0.000 1.332 333 H CB 0.074 30.206 29.762 0.616 0.000 1.386 333 H HN 0.199 nan 8.280 nan 0.000 0.516 334 K N 0.181 120.746 120.400 0.276 0.000 2.097 334 K HA -0.111 4.204 4.320 -0.008 0.000 0.205 334 K C 1.973 178.498 176.600 -0.125 0.000 1.050 334 K CA 1.211 57.492 56.287 -0.010 0.000 0.938 334 K CB 0.037 32.427 32.500 -0.184 0.000 0.718 334 K HN 0.283 nan 8.250 nan 0.000 0.442 335 N N 0.099 118.664 118.700 -0.225 0.000 2.142 335 N HA -0.182 4.553 4.740 -0.008 0.000 0.186 335 N C 1.283 176.588 175.510 -0.342 0.000 1.023 335 N CA 1.161 53.970 53.050 -0.401 0.000 0.852 335 N CB -0.172 37.789 38.487 -0.876 0.000 0.998 335 N HN 0.282 nan 8.380 nan 0.000 0.424 336 W N 1.596 122.588 121.300 -0.513 0.000 2.335 336 W HA -0.101 4.554 4.660 -0.007 0.000 0.311 336 W C 1.431 177.831 176.519 -0.198 0.000 1.213 336 W CA 1.252 58.368 57.345 -0.381 0.000 1.274 336 W CB -0.615 28.689 29.460 -0.260 0.000 1.148 336 W HN 0.017 nan 8.180 nan 0.000 0.498 337 L N 1.046 122.014 121.223 -0.424 0.000 2.083 337 L HA -0.242 4.093 4.340 -0.008 0.000 0.209 337 L C 2.786 179.411 176.870 -0.407 0.000 1.083 337 L CA 1.899 56.396 54.840 -0.571 0.000 0.752 337 L CB -1.289 40.648 42.059 -0.203 0.000 0.899 337 L HN 0.165 nan 8.230 nan 0.000 0.433 338 S N -0.632 114.895 115.700 -0.288 0.000 2.555 338 S HA 0.065 4.530 4.470 -0.008 0.000 0.230 338 S C 1.563 176.031 174.600 -0.221 0.000 0.978 338 S CA 0.514 58.581 58.200 -0.223 0.000 0.934 338 S CB 0.103 63.193 63.200 -0.183 0.000 0.766 338 S HN 0.593 nan 8.310 nan 0.000 0.533 339 G N 0.222 108.856 108.800 -0.277 0.000 2.157 339 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.239 339 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.239 339 G C 0.177 174.982 174.900 -0.158 0.000 0.982 339 G CA 0.059 45.028 45.100 -0.217 0.000 0.650 339 G HN 0.617 nan 8.290 nan 0.000 0.527 340 T N 1.318 115.766 114.554 -0.177 0.000 2.906 340 T HA 0.298 4.643 4.350 -0.008 0.000 0.320 340 T C 0.357 174.997 174.700 -0.099 0.000 1.088 340 T CA 0.670 62.686 62.100 -0.139 0.000 1.120 340 T CB 0.973 69.713 68.868 -0.213 0.000 1.000 340 T HN 0.308 nan 8.240 nan 0.000 0.550 341 D N 2.769 123.150 120.400 -0.032 0.000 2.342 341 D HA -0.003 4.632 4.640 -0.008 0.000 0.260 341 D C 0.882 177.202 176.300 0.034 0.000 1.278 341 D CA -0.320 53.690 54.000 0.016 0.000 0.910 341 D CB 0.456 41.284 40.800 0.048 0.000 1.079 341 D HN 0.253 nan 8.370 nan 0.000 0.496 342 M N 2.638 122.244 119.600 0.011 0.000 2.562 342 M HA -0.096 4.379 4.480 -0.008 0.000 0.257 342 M C 1.666 178.032 176.300 0.111 0.000 1.099 342 M CA 0.546 55.836 55.300 -0.017 0.000 1.099 342 M CB -1.042 31.496 32.600 -0.103 0.000 1.427 342 M HN 0.578 nan 8.290 nan 0.000 0.489 343 H N 0.882 119.975 119.070 0.038 0.000 2.307 343 H HA -0.074 4.477 4.556 -0.008 0.000 0.303 343 H C 1.367 176.724 175.328 0.048 0.000 1.073 343 H CA 1.450 57.511 56.048 0.023 0.000 1.338 343 H CB 0.507 30.265 29.762 -0.006 0.000 1.389 343 H HN 0.189 nan 8.280 nan 0.000 0.503 344 E N 0.341 120.584 120.200 0.072 0.000 2.106 344 E HA -0.175 4.170 4.350 -0.008 0.000 0.192 344 E C 2.133 178.751 176.600 0.031 0.000 0.984 344 E CA 0.645 57.059 56.400 0.023 0.000 0.806 344 E CB -0.751 29.005 29.700 0.092 0.000 0.750 344 E HN 0.559 nan 8.360 nan 0.000 0.458 345 Y N 1.809 122.092 120.300 -0.027 0.000 2.181 345 Y HA -0.230 4.315 4.550 -0.008 0.000 0.288 345 Y C 2.505 178.470 175.900 0.110 0.000 1.146 345 Y CA 1.918 60.018 58.100 0.000 0.000 1.164 345 Y CB -0.099 38.296 38.460 -0.109 0.000 0.982 345 Y HN -0.067 nan 8.280 nan 0.000 0.515 346 S N 0.126 115.990 115.700 0.273 0.000 2.383 346 S HA -0.145 4.321 4.470 -0.008 0.000 0.227 346 S C 1.865 176.543 174.600 0.130 0.000 1.026 346 S CA 1.257 59.650 58.200 0.320 0.000 0.981 346 S CB -0.301 62.895 63.200 -0.008 0.000 0.818 346 S HN 0.375 nan 8.310 nan 0.000 0.472 347 I N 1.945 122.476 120.570 -0.064 0.000 2.226 347 I HA -0.118 4.047 4.170 -0.008 0.000 0.245 347 I C 2.368 178.444 176.117 -0.070 0.000 1.100 347 I CA 1.437 62.672 61.300 -0.107 0.000 1.374 347 I CB -2.044 35.855 38.000 -0.168 0.000 1.057 347 I HN 0.251 nan 8.210 nan 0.000 0.413 348 T N 0.189 114.699 114.554 -0.074 0.000 2.788 348 T HA -0.203 4.142 4.350 -0.008 0.000 0.268 348 T C 1.836 176.496 174.700 -0.067 0.000 1.044 348 T CA 1.498 63.545 62.100 -0.089 0.000 1.139 348 T CB -0.123 68.655 68.868 -0.150 0.000 0.867 348 T HN 0.359 nan 8.240 nan 0.000 0.454 349 E N 0.673 120.858 120.200 -0.025 0.000 2.077 349 E HA -0.075 4.271 4.350 -0.008 0.000 0.193 349 E C 2.021 178.596 176.600 -0.042 0.000 0.989 349 E CA 0.955 57.392 56.400 0.062 0.000 0.800 349 E CB -0.276 29.607 29.700 0.305 0.000 0.746 349 E HN 0.486 nan 8.360 nan 0.000 0.452 350 I N 1.092 121.596 120.570 -0.110 0.000 2.226 350 I HA -0.280 3.885 4.170 -0.008 0.000 0.245 350 I C 2.020 177.935 176.117 -0.336 0.000 1.100 350 I CA 0.784 61.821 61.300 -0.439 0.000 1.374 350 I CB -0.339 37.330 38.000 -0.552 0.000 1.057 350 I HN 0.190 nan 8.210 nan 0.000 0.413 351 N N 1.053 119.655 118.700 -0.164 0.000 2.120 351 N HA -0.165 4.570 4.740 -0.008 0.000 0.188 351 N C 1.502 176.995 175.510 -0.029 0.000 1.024 351 N CA 1.437 54.439 53.050 -0.081 0.000 0.852 351 N CB -0.682 37.781 38.487 -0.040 0.000 1.003 351 N HN 0.490 nan 8.380 nan 0.000 0.424 352 N N -0.219 118.491 118.700 0.016 0.000 2.104 352 N HA -0.195 4.540 4.740 -0.008 0.000 0.190 352 N C 1.662 177.259 175.510 0.145 0.000 1.024 352 N CA 0.779 53.898 53.050 0.115 0.000 0.853 352 N CB -0.174 38.443 38.487 0.217 0.000 1.008 352 N HN 0.261 nan 8.380 nan 0.000 0.424 353 Y N 1.293 121.528 120.300 -0.110 0.000 2.163 353 Y HA -0.148 4.397 4.550 -0.008 0.000 0.288 353 Y C 2.540 178.268 175.900 -0.287 0.000 1.136 353 Y CA 1.366 59.217 58.100 -0.415 0.000 1.147 353 Y CB -0.197 37.711 38.460 -0.920 0.000 0.987 353 Y HN -0.036 nan 8.280 nan 0.000 0.509 354 M N 0.431 119.976 119.600 -0.091 0.000 2.108 354 M HA -0.246 4.229 4.480 -0.008 0.000 0.261 354 M C 1.049 177.321 176.300 -0.047 0.000 1.066 354 M CA 1.863 57.156 55.300 -0.013 0.000 1.107 354 M CB -0.214 32.417 32.600 0.051 0.000 1.356 354 M HN 0.157 nan 8.290 nan 0.000 0.406 355 N N -0.309 118.370 118.700 -0.034 0.000 2.383 355 N HA 0.042 4.777 4.740 -0.008 0.000 0.192 355 N C -0.483 175.015 175.510 -0.019 0.000 1.141 355 N CA 0.351 53.395 53.050 -0.010 0.000 0.851 355 N CB -0.135 38.360 38.487 0.014 0.000 0.976 355 N HN 0.275 nan 8.380 nan 0.000 0.465 356 T N 2.262 116.769 114.554 -0.078 0.000 2.771 356 T HA 0.276 4.622 4.350 -0.008 0.000 0.291 356 T C 0.581 175.227 174.700 -0.091 0.000 0.954 356 T CA -0.450 61.618 62.100 -0.053 0.000 1.045 356 T CB 1.303 70.154 68.868 -0.028 0.000 0.917 356 T HN 0.104 nan 8.240 nan 0.000 0.484 357 K N 0.000 120.385 120.400 -0.025 0.000 2.780 357 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 357 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 357 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 357 K HN 0.000 nan 8.250 nan 0.000 0.543