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 3e7o_1_A DATA FIRST_RESID 9 DATA SEQUENCE QFYSVQVADS TFTVLKRYQQ LKPIGSGAQG IVCAAFDTVL GINVAVKKLS DATA SEQUENCE RPFQNQTHAK RAYRELVLLK CVNHKNIISL LNVFTPQKTL EEFQDVYLVM DATA SEQUENCE ELMDANLCQV IHMELDHERM SYLLYQMLCG IKHLHSAGII HRDLKPSNIV DATA SEQUENCE VKSDCTLKIL DFGLARTAST NFMMTPYVVT RYYRAPEVIL GMGYKENVDI DATA SEQUENCE WSVGCIMGEL VKGSVIFQGT DHIDQWNKVI EQLGTPSAEF MAALQPTVRN DATA SEQUENCE YVENRPAYPG IAFEELFPDW IFPXXSERDK IKTSQARDLL SKMLVIDPDK DATA SEQUENCE RISVDEALRH PYITVWYDPA EAEAPPPQIX XXXXXXXXHA IEEWKELIYK DATA SEQUENCE EVM 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.754 176.000 -0.410 0.000 1.003 9 Q CA 0.000 55.684 55.803 -0.199 0.000 1.022 9 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 10 F N 1.598 121.571 119.950 0.040 0.000 2.598 10 F HA 0.747 5.276 4.527 0.003 0.000 0.327 10 F C -0.554 175.342 175.800 0.160 0.000 1.057 10 F CA -0.600 57.433 58.000 0.055 0.000 0.957 10 F CB 1.542 40.549 39.000 0.011 0.000 1.278 10 F HN 0.526 nan 8.300 nan 0.000 0.484 11 Y N -1.672 118.744 120.300 0.194 0.000 2.588 11 Y HA 0.809 5.361 4.550 0.003 0.000 0.343 11 Y C -1.328 174.665 175.900 0.154 0.000 1.065 11 Y CA -1.550 56.633 58.100 0.137 0.000 1.038 11 Y CB 1.309 39.817 38.460 0.080 0.000 1.297 11 Y HN 0.395 nan 8.280 nan 0.000 0.467 12 S N 1.702 117.422 115.700 0.034 0.000 2.501 12 S HA 0.781 5.254 4.470 0.003 0.000 0.301 12 S C -0.923 173.699 174.600 0.037 0.000 1.096 12 S CA -0.590 57.593 58.200 -0.028 0.000 1.063 12 S CB 1.427 64.668 63.200 0.069 0.000 1.042 12 S HN 1.015 nan 8.310 nan 0.000 0.494 13 V N 0.848 120.775 119.914 0.022 0.000 2.789 13 V HA 0.578 4.700 4.120 0.003 0.000 0.311 13 V C -0.792 175.375 176.094 0.121 0.000 1.073 13 V CA -0.967 61.395 62.300 0.103 0.000 0.921 13 V CB 1.862 33.755 31.823 0.117 0.000 1.009 13 V HN 0.700 nan 8.190 nan 0.000 0.426 14 Q N 2.374 122.237 119.800 0.104 0.000 2.337 14 Q HA 0.511 4.853 4.340 0.003 0.000 0.255 14 Q C -1.010 175.029 176.000 0.065 0.000 0.997 14 Q CA -0.024 55.838 55.803 0.098 0.000 0.925 14 Q CB 1.464 30.250 28.738 0.079 0.000 1.212 14 Q HN 0.845 nan 8.270 nan 0.000 0.436 15 V N 1.370 121.325 119.914 0.067 0.000 2.444 15 V HA 0.476 4.598 4.120 0.003 0.000 0.294 15 V C 0.444 176.552 176.094 0.024 0.000 1.022 15 V CA -0.768 61.518 62.300 -0.022 0.000 0.850 15 V CB 1.153 32.827 31.823 -0.249 0.000 0.992 15 V HN 0.814 nan 8.190 nan 0.000 0.426 16 A N 3.880 126.706 122.820 0.010 0.000 2.364 16 A HA -0.212 4.110 4.320 0.003 0.000 0.288 16 A C 0.815 178.429 177.584 0.050 0.000 1.433 16 A CA 1.031 53.083 52.037 0.026 0.000 0.757 16 A CB -1.675 17.335 19.000 0.018 0.000 1.098 16 A HN 1.226 nan 8.150 nan 0.000 0.380 17 D N -1.883 118.549 120.400 0.053 0.000 2.837 17 D HA -0.161 4.481 4.640 0.003 0.000 0.230 17 D C 0.070 176.416 176.300 0.077 0.000 1.152 17 D CA 1.825 55.859 54.000 0.057 0.000 0.736 17 D CB -1.363 39.462 40.800 0.042 0.000 1.084 17 D HN 1.170 nan 8.370 nan 0.000 0.429 18 S N -1.404 114.365 115.700 0.115 0.000 2.595 18 S HA 0.580 5.052 4.470 0.003 0.000 0.281 18 S C -0.677 174.054 174.600 0.218 0.000 1.117 18 S CA -0.375 57.919 58.200 0.158 0.000 0.873 18 S CB 2.172 65.500 63.200 0.213 0.000 1.108 18 S HN -0.009 nan 8.310 nan 0.000 0.477 19 T N 3.595 118.270 114.554 0.201 0.000 2.756 19 T HA 0.530 4.882 4.350 0.003 0.000 0.290 19 T C -1.208 173.672 174.700 0.301 0.000 0.985 19 T CA -0.045 62.188 62.100 0.222 0.000 0.955 19 T CB -0.038 68.907 68.868 0.128 0.000 0.930 19 T HN 0.379 nan 8.240 nan 0.000 0.451 20 F N 2.224 122.231 119.950 0.095 0.000 2.408 20 F HA 0.435 4.964 4.527 0.004 0.000 0.344 20 F C 0.999 176.801 175.800 0.003 0.000 1.112 20 F CA -0.729 57.360 58.000 0.147 0.000 1.096 20 F CB 1.609 40.674 39.000 0.109 0.000 1.129 20 F HN 0.339 nan 8.300 nan 0.000 0.486 21 T N 4.271 118.870 114.554 0.075 0.000 2.864 21 T HA 0.562 4.914 4.350 0.003 0.000 0.310 21 T C -0.610 173.986 174.700 -0.174 0.000 1.040 21 T CA -0.581 61.484 62.100 -0.058 0.000 0.977 21 T CB 0.591 69.467 68.868 0.014 0.000 0.976 21 T HN 0.451 nan 8.240 nan 0.000 0.459 22 V N 1.736 121.582 119.914 -0.114 0.000 3.074 22 V HA 0.719 4.841 4.120 0.003 0.000 0.314 22 V C -0.080 176.006 176.094 -0.014 0.000 1.117 22 V CA -1.517 60.792 62.300 0.014 0.000 1.014 22 V CB 1.245 33.132 31.823 0.106 0.000 1.057 22 V HN 0.718 nan 8.190 nan 0.000 0.438 23 L N 1.623 122.598 121.223 -0.414 0.000 2.506 23 L HA 0.217 4.559 4.340 0.003 0.000 0.281 23 L C 1.740 178.528 176.870 -0.137 0.000 1.228 23 L CA 0.148 54.637 54.840 -0.584 0.000 0.850 23 L CB 0.234 41.831 42.059 -0.770 0.000 1.110 23 L HN 0.797 nan 8.230 nan 0.000 0.496 24 K N 1.647 121.960 120.400 -0.145 0.000 2.283 24 K HA -0.139 4.184 4.320 0.003 0.000 0.202 24 K C 1.913 178.451 176.600 -0.103 0.000 1.048 24 K CA 0.977 57.266 56.287 0.004 0.000 0.948 24 K CB -0.070 32.379 32.500 -0.085 0.000 0.742 24 K HN 0.556 nan 8.250 nan 0.000 0.458 25 R N 0.217 120.542 120.500 -0.292 0.000 2.152 25 R HA -0.125 4.217 4.340 0.003 0.000 0.232 25 R C -0.000 176.085 176.300 -0.358 0.000 1.117 25 R CA 1.005 56.861 56.100 -0.407 0.000 0.981 25 R CB -0.482 29.430 30.300 -0.648 0.000 0.870 25 R HN 0.051 nan 8.270 nan 0.000 0.451 26 Y N 2.289 122.612 120.300 0.039 0.000 2.477 26 Y HA 0.324 4.876 4.550 0.003 0.000 0.349 26 Y C 0.218 176.252 175.900 0.224 0.000 0.977 26 Y CA -0.643 57.522 58.100 0.108 0.000 1.214 26 Y CB 0.784 39.313 38.460 0.115 0.000 1.124 26 Y HN 0.003 nan 8.280 nan 0.000 0.521 27 Q N 1.817 121.812 119.800 0.326 0.000 2.433 27 Q HA 0.320 4.662 4.340 0.003 0.000 0.279 27 Q C -0.467 175.681 176.000 0.247 0.000 1.105 27 Q CA -0.970 54.998 55.803 0.274 0.000 0.815 27 Q CB 2.120 30.963 28.738 0.175 0.000 1.403 27 Q HN 0.589 nan 8.270 nan 0.000 0.435 28 Q N 0.208 120.119 119.800 0.185 0.000 2.460 28 Q HA -0.193 4.149 4.340 0.003 0.000 0.311 28 Q C -0.785 175.279 176.000 0.105 0.000 1.396 28 Q CA 0.306 56.181 55.803 0.121 0.000 0.838 28 Q CB -2.045 26.744 28.738 0.085 0.000 1.140 28 Q HN 0.427 nan 8.270 nan 0.000 0.415 29 L N 1.214 122.495 121.223 0.097 0.000 2.455 29 L HA 0.060 4.403 4.340 0.003 0.000 0.272 29 L C 0.988 177.833 176.870 -0.041 0.000 1.174 29 L CA 1.329 56.172 54.840 0.005 0.000 0.869 29 L CB 0.371 42.380 42.059 -0.083 0.000 1.130 29 L HN 0.081 nan 8.230 nan 0.000 0.474 30 K N 4.330 124.697 120.400 -0.054 0.000 2.507 30 K HA 0.550 4.873 4.320 0.003 0.000 0.251 30 K C -2.866 173.689 176.600 -0.075 0.000 0.943 30 K CA -1.886 54.368 56.287 -0.055 0.000 0.794 30 K CB 1.940 34.431 32.500 -0.015 0.000 1.188 30 K HN 0.157 nan 8.250 nan 0.000 0.428 31 P HA 0.076 nan 4.420 nan 0.000 0.271 31 P C 0.276 177.557 177.300 -0.032 0.000 1.216 31 P CA -0.229 62.828 63.100 -0.072 0.000 0.771 31 P CB 0.546 32.214 31.700 -0.054 0.000 0.864 32 I N -0.577 119.981 120.570 -0.020 0.000 4.592 32 I HA 0.520 4.692 4.170 0.003 0.000 0.329 32 I C 0.521 176.635 176.117 -0.004 0.000 1.309 32 I CA -0.205 61.089 61.300 -0.009 0.000 1.243 32 I CB 0.828 38.824 38.000 -0.006 0.000 1.241 32 I HN 0.321 nan 8.210 nan 0.000 0.434 33 G N 0.476 109.277 108.800 0.003 0.000 2.759 33 G HA2 0.654 4.616 3.960 0.003 0.000 0.297 33 G HA3 0.654 4.616 3.960 0.003 0.000 0.297 33 G C -1.326 173.584 174.900 0.017 0.000 1.434 33 G CA -0.203 44.900 45.100 0.005 0.000 0.980 33 G HN 0.069 nan 8.290 nan 0.000 0.531 34 S N -1.113 114.594 115.700 0.011 0.000 2.855 34 S HA 1.006 5.478 4.470 0.003 0.000 0.308 34 S C 0.437 175.037 174.600 0.001 0.000 1.077 34 S CA 0.060 58.270 58.200 0.016 0.000 0.896 34 S CB 1.416 64.626 63.200 0.016 0.000 1.339 34 S HN 2.392 nan 8.310 nan 0.000 0.602 35 G N -0.139 108.660 108.800 -0.001 0.000 2.541 35 G HA2 0.423 4.385 3.960 0.003 0.000 0.686 35 G HA3 0.423 4.385 3.960 0.003 0.000 0.686 35 G C -0.546 174.339 174.900 -0.025 0.000 1.286 35 G CA -0.546 44.545 45.100 -0.015 0.000 0.894 35 G HN 1.165 nan 8.290 nan 0.000 0.575 36 A N -0.004 122.795 122.820 -0.035 0.000 2.371 36 A HA 0.776 5.099 4.320 0.003 0.000 0.257 36 A C 1.387 178.924 177.584 -0.079 0.000 1.089 36 A CA 1.560 53.570 52.037 -0.046 0.000 0.794 36 A CB 0.690 19.666 19.000 -0.039 0.000 1.029 36 A HN 2.658 nan 8.150 nan 0.000 0.488 37 Q N -0.464 119.278 119.800 -0.097 0.000 2.788 37 Q HA -0.143 4.199 4.340 0.003 0.000 0.157 37 Q C 0.171 176.091 176.000 -0.134 0.000 0.731 37 Q CA 1.574 57.291 55.803 -0.142 0.000 1.180 37 Q CB -2.087 26.548 28.738 -0.171 0.000 1.009 37 Q HN 2.523 nan 8.270 nan 0.000 1.074 38 G N 0.378 109.118 108.800 -0.100 0.000 2.658 38 G HA2 0.559 4.521 3.960 0.003 0.000 0.301 38 G HA3 0.559 4.521 3.960 0.003 0.000 0.301 38 G C -1.228 173.652 174.900 -0.033 0.000 1.481 38 G CA -0.385 44.659 45.100 -0.092 0.000 0.931 38 G HN 0.246 nan 8.290 nan 0.000 0.573 39 I N 1.187 121.761 120.570 0.006 0.000 2.404 39 I HA 0.572 4.744 4.170 0.003 0.000 0.293 39 I C -0.276 175.987 176.117 0.244 0.000 0.992 39 I CA -1.235 60.139 61.300 0.123 0.000 1.149 39 I CB 2.222 40.340 38.000 0.196 0.000 1.315 39 I HN 0.193 nan 8.210 nan 0.000 0.446 40 V N 4.831 124.845 119.914 0.166 0.000 2.540 40 V HA 0.459 4.581 4.120 0.003 0.000 0.302 40 V C -0.508 175.615 176.094 0.049 0.000 1.035 40 V CA -0.506 61.873 62.300 0.131 0.000 0.873 40 V CB 1.808 33.663 31.823 0.053 0.000 0.992 40 V HN 0.823 nan 8.190 nan 0.000 0.428 41 C N 3.149 122.457 119.300 0.014 0.000 2.634 41 C HA 0.862 5.324 4.460 0.003 0.000 0.313 41 C C 0.688 175.664 174.990 -0.022 0.000 1.198 41 C CA -0.805 58.155 59.018 -0.097 0.000 1.605 41 C CB 1.491 29.034 27.740 -0.329 0.000 2.196 41 C HN 1.029 nan 8.230 nan 0.000 0.486 42 A N 1.869 124.680 122.820 -0.014 0.000 2.363 42 A HA 0.784 5.106 4.320 0.003 0.000 0.270 42 A C -0.072 177.543 177.584 0.053 0.000 1.121 42 A CA -0.000 52.053 52.037 0.027 0.000 0.800 42 A CB 0.310 19.330 19.000 0.035 0.000 1.052 42 A HN 1.474 nan 8.150 nan 0.000 0.493 43 A N 1.575 124.456 122.820 0.102 0.000 2.475 43 A HA 0.648 4.970 4.320 0.003 0.000 0.301 43 A C -0.921 176.805 177.584 0.237 0.000 1.059 43 A CA -0.491 51.651 52.037 0.175 0.000 0.710 43 A CB 0.799 19.920 19.000 0.201 0.000 1.288 43 A HN 1.145 nan 8.150 nan 0.000 0.408 44 F N 2.080 122.101 119.950 0.119 0.000 2.438 44 F HA 0.392 4.922 4.527 0.004 0.000 0.356 44 F C 0.090 175.970 175.800 0.132 0.000 1.099 44 F CA 0.081 58.142 58.000 0.101 0.000 1.185 44 F CB 0.758 39.792 39.000 0.056 0.000 1.115 44 F HN 0.565 nan 8.300 nan 0.000 0.526 45 D N 4.474 124.572 120.400 -0.502 0.000 2.396 45 D HA 0.071 4.713 4.640 0.003 0.000 0.225 45 D C 1.116 177.064 176.300 -0.587 0.000 1.121 45 D CA -0.126 53.667 54.000 -0.345 0.000 0.853 45 D CB 1.342 42.070 40.800 -0.120 0.000 1.043 45 D HN 0.703 nan 8.370 nan 0.000 0.500 46 T N 0.259 114.611 114.554 -0.337 0.000 3.035 46 T HA -0.074 4.278 4.350 0.003 0.000 0.268 46 T C 1.804 176.400 174.700 -0.172 0.000 1.109 46 T CA 0.613 62.609 62.100 -0.173 0.000 1.119 46 T CB -0.046 68.808 68.868 -0.025 0.000 0.900 46 T HN 0.176 nan 8.240 nan 0.000 0.503 47 V N 0.677 120.456 119.914 -0.225 0.000 2.407 47 V HA 0.069 4.191 4.120 0.003 0.000 0.245 47 V C 2.383 178.394 176.094 -0.140 0.000 1.041 47 V CA 1.012 63.212 62.300 -0.168 0.000 1.040 47 V CB -0.403 31.311 31.823 -0.182 0.000 0.671 47 V HN 0.350 nan 8.190 nan 0.000 0.455 48 L N 0.173 121.291 121.223 -0.175 0.000 2.416 48 L HA 0.397 4.739 4.340 0.003 0.000 0.216 48 L C 1.802 178.577 176.870 -0.158 0.000 1.098 48 L CA 1.347 56.106 54.840 -0.134 0.000 0.840 48 L CB -0.905 41.092 42.059 -0.103 0.000 0.981 48 L HN 0.494 nan 8.230 nan 0.000 0.462 49 G N 0.870 109.494 108.800 -0.293 0.000 2.176 49 G HA2 -0.270 3.692 3.960 0.003 0.000 0.252 49 G HA3 -0.270 3.692 3.960 0.003 0.000 0.252 49 G C 0.335 175.094 174.900 -0.234 0.000 1.024 49 G CA 0.735 45.686 45.100 -0.249 0.000 0.755 49 G HN 0.472 nan 8.290 nan 0.000 0.507 50 I N -3.850 116.470 120.570 -0.416 0.000 2.934 50 I HA 0.635 4.807 4.170 0.003 0.000 0.306 50 I C -0.211 175.787 176.117 -0.198 0.000 1.110 50 I CA -1.312 59.891 61.300 -0.161 0.000 1.019 50 I CB 1.708 39.678 38.000 -0.051 0.000 1.227 50 I HN -0.065 nan 8.210 nan 0.000 0.434 51 N N 2.218 120.959 118.700 0.068 0.000 2.520 51 N HA 0.544 5.286 4.740 0.003 0.000 0.273 51 N C -0.080 175.467 175.510 0.061 0.000 1.155 51 N CA -0.313 52.810 53.050 0.122 0.000 0.967 51 N CB 1.651 40.246 38.487 0.180 0.000 1.092 51 N HN 0.619 nan 8.380 nan 0.000 0.457 52 V N -1.741 118.216 119.914 0.072 0.000 3.155 52 V HA 0.993 5.115 4.120 0.003 0.000 0.313 52 V C -0.172 175.947 176.094 0.041 0.000 1.162 52 V CA -1.360 60.972 62.300 0.054 0.000 1.048 52 V CB 1.511 33.378 31.823 0.072 0.000 1.092 52 V HN 0.844 nan 8.190 nan 0.000 0.447 53 A N 0.958 123.789 122.820 0.019 0.000 2.288 53 A HA 0.809 5.131 4.320 0.003 0.000 0.320 53 A C -0.636 176.951 177.584 0.005 0.000 1.217 53 A CA -0.596 51.450 52.037 0.015 0.000 0.840 53 A CB 1.087 20.093 19.000 0.010 0.000 1.179 53 A HN 1.285 nan 8.150 nan 0.000 0.504 54 V N 3.327 123.265 119.914 0.040 0.000 2.357 54 V HA 0.403 4.526 4.120 0.003 0.000 0.284 54 V C 0.160 176.385 176.094 0.217 0.000 1.018 54 V CA -0.535 61.822 62.300 0.096 0.000 0.841 54 V CB 1.258 33.170 31.823 0.149 0.000 0.991 54 V HN 0.883 nan 8.190 nan 0.000 0.437 55 K N 4.744 125.214 120.400 0.117 0.000 2.307 55 K HA 0.470 4.792 4.320 0.003 0.000 0.263 55 K C -0.518 176.023 176.600 -0.099 0.000 0.973 55 K CA -0.717 55.606 56.287 0.061 0.000 0.846 55 K CB 1.301 33.791 32.500 -0.016 0.000 1.100 55 K HN 0.632 nan 8.250 nan 0.000 0.438 56 K N 6.572 126.828 120.400 -0.241 0.000 2.253 56 K HA 0.221 4.543 4.320 0.003 0.000 0.277 56 K C -0.437 175.874 176.600 -0.481 0.000 1.053 56 K CA -0.556 55.303 56.287 -0.714 0.000 0.892 56 K CB 0.616 32.420 32.500 -1.160 0.000 1.102 56 K HN 0.648 nan 8.250 nan 0.000 0.469 57 L N 3.048 123.990 121.223 -0.469 0.000 2.559 57 L HA -0.018 4.324 4.340 0.003 0.000 0.274 57 L C 0.651 177.327 176.870 -0.322 0.000 1.205 57 L CA 0.099 54.735 54.840 -0.340 0.000 0.907 57 L CB 0.866 42.722 42.059 -0.337 0.000 1.153 57 L HN 0.635 nan 8.230 nan 0.000 0.490 58 S N 4.943 120.509 115.700 -0.223 0.000 2.498 58 S HA 0.133 4.605 4.470 0.003 0.000 0.314 58 S C 0.436 174.963 174.600 -0.121 0.000 1.141 58 S CA -0.399 57.704 58.200 -0.162 0.000 1.087 58 S CB -0.421 62.720 63.200 -0.099 0.000 1.178 58 S HN 0.587 nan 8.310 nan 0.000 0.533 59 R N 4.323 124.723 120.500 -0.166 0.000 2.533 59 R HA -0.125 4.217 4.340 0.003 0.000 0.280 59 R C -2.007 174.193 176.300 -0.167 0.000 0.989 59 R CA 0.475 56.475 56.100 -0.166 0.000 0.864 59 R CB -0.102 30.120 30.300 -0.130 0.000 2.274 59 R HN 0.434 nan 8.270 nan 0.000 0.522 60 P HA -0.151 nan 4.420 nan 0.000 0.221 60 P C 0.265 177.234 177.300 -0.552 0.000 1.150 60 P CA 1.390 64.145 63.100 -0.576 0.000 0.800 60 P CB 0.111 31.186 31.700 -1.042 0.000 0.787 61 F N 0.293 120.167 119.950 -0.126 0.000 2.837 61 F HA 0.246 4.775 4.527 0.003 0.000 0.298 61 F C 2.234 177.955 175.800 -0.132 0.000 1.161 61 F CA -0.580 57.349 58.000 -0.119 0.000 1.353 61 F CB -0.150 38.765 39.000 -0.141 0.000 0.951 61 F HN -0.066 nan 8.300 nan 0.000 0.508 62 Q N 0.769 120.508 119.800 -0.101 0.000 2.212 62 Q HA 0.016 4.358 4.340 0.003 0.000 0.199 62 Q C 0.173 176.089 176.000 -0.140 0.000 0.950 62 Q CA 1.036 56.727 55.803 -0.187 0.000 0.863 62 Q CB 0.004 28.509 28.738 -0.389 0.000 0.944 62 Q HN 0.518 nan 8.270 nan 0.000 0.465 63 N N -1.607 117.023 118.700 -0.116 0.000 3.316 63 N HA 0.091 4.834 4.740 0.003 0.000 0.300 63 N C -0.112 175.429 175.510 0.052 0.000 1.567 63 N CA -0.739 52.303 53.050 -0.013 0.000 0.821 63 N CB 0.551 39.023 38.487 -0.025 0.000 1.748 63 N HN -0.107 nan 8.380 nan 0.000 0.603 64 Q N -0.950 118.898 119.800 0.080 0.000 2.172 64 Q HA 0.018 4.361 4.340 0.003 0.000 0.200 64 Q C 0.903 176.888 176.000 -0.025 0.000 0.964 64 Q CA 1.981 57.846 55.803 0.104 0.000 0.855 64 Q CB -0.214 28.644 28.738 0.201 0.000 0.918 64 Q HN 0.745 nan 8.270 nan 0.000 0.444 65 T N -0.291 114.271 114.554 0.014 0.000 2.777 65 T HA -0.146 4.206 4.350 0.003 0.000 0.266 65 T C 1.424 176.062 174.700 -0.103 0.000 1.040 65 T CA 1.045 63.125 62.100 -0.034 0.000 1.141 65 T CB -0.286 68.588 68.868 0.011 0.000 0.868 65 T HN 0.410 nan 8.240 nan 0.000 0.444 66 H N 0.780 119.744 119.070 -0.176 0.000 2.321 66 H HA 0.010 4.568 4.556 0.003 0.000 0.300 66 H C 2.677 177.813 175.328 -0.319 0.000 1.087 66 H CA 1.378 57.296 56.048 -0.218 0.000 1.319 66 H CB -0.174 29.477 29.762 -0.185 0.000 1.379 66 H HN 0.386 nan 8.280 nan 0.000 0.501 67 A N 1.280 123.961 122.820 -0.231 0.000 1.933 67 A HA -0.165 4.157 4.320 0.003 0.000 0.218 67 A C 2.329 179.406 177.584 -0.846 0.000 1.175 67 A CA 1.381 53.155 52.037 -0.438 0.000 0.628 67 A CB -0.299 18.532 19.000 -0.282 0.000 0.814 67 A HN 0.287 nan 8.150 nan 0.000 0.444 68 K N -0.589 119.216 120.400 -0.992 0.000 2.009 68 K HA -0.157 4.165 4.320 0.003 0.000 0.210 68 K C 2.359 178.701 176.600 -0.431 0.000 1.049 68 K CA 1.843 57.570 56.287 -0.933 0.000 0.929 68 K CB -0.195 32.041 32.500 -0.440 0.000 0.714 68 K HN 0.390 nan 8.250 nan 0.000 0.440 69 R N -0.009 120.304 120.500 -0.311 0.000 2.081 69 R HA -0.100 4.243 4.340 0.003 0.000 0.235 69 R C 2.333 178.517 176.300 -0.193 0.000 1.131 69 R CA 1.297 57.267 56.100 -0.216 0.000 0.960 69 R CB -0.304 29.855 30.300 -0.235 0.000 0.856 69 R HN 0.216 nan 8.270 nan 0.000 0.436 70 A N 0.276 122.956 122.820 -0.233 0.000 1.877 70 A HA -0.224 4.098 4.320 0.003 0.000 0.216 70 A C 1.993 179.511 177.584 -0.110 0.000 1.186 70 A CA 1.264 53.182 52.037 -0.198 0.000 0.620 70 A CB -0.775 18.055 19.000 -0.284 0.000 0.822 70 A HN 0.469 nan 8.150 nan 0.000 0.443 71 Y N 0.404 120.576 120.300 -0.214 0.000 2.128 71 Y HA -0.244 4.308 4.550 0.003 0.000 0.284 71 Y C 2.544 178.401 175.900 -0.072 0.000 1.154 71 Y CA 2.332 60.378 58.100 -0.091 0.000 1.149 71 Y CB -0.326 38.087 38.460 -0.078 0.000 0.976 71 Y HN 0.313 nan 8.280 nan 0.000 0.505 72 R N 0.488 120.936 120.500 -0.086 0.000 2.073 72 R HA -0.229 4.114 4.340 0.003 0.000 0.234 72 R C 2.419 178.598 176.300 -0.202 0.000 1.134 72 R CA 1.921 57.935 56.100 -0.144 0.000 0.952 72 R CB -0.499 29.764 30.300 -0.061 0.000 0.850 72 R HN 0.588 nan 8.270 nan 0.000 0.433 73 E N 0.162 120.289 120.200 -0.121 0.000 2.049 73 E HA -0.259 4.094 4.350 0.003 0.000 0.198 73 E C 1.950 178.504 176.600 -0.076 0.000 1.007 73 E CA 1.616 57.994 56.400 -0.037 0.000 0.809 73 E CB -0.173 29.514 29.700 -0.021 0.000 0.749 73 E HN 0.291 nan 8.360 nan 0.000 0.450 74 L N 0.415 121.557 121.223 -0.134 0.000 2.027 74 L HA -0.127 4.216 4.340 0.003 0.000 0.206 74 L C 2.382 179.142 176.870 -0.184 0.000 1.074 74 L CA 1.369 56.132 54.840 -0.128 0.000 0.745 74 L CB -0.649 41.344 42.059 -0.111 0.000 0.898 74 L HN 0.112 nan 8.230 nan 0.000 0.433 75 V N -0.274 119.443 119.914 -0.329 0.000 2.287 75 V HA -0.328 3.794 4.120 0.003 0.000 0.248 75 V C 2.594 178.530 176.094 -0.264 0.000 1.053 75 V CA 2.148 64.248 62.300 -0.333 0.000 1.027 75 V CB -0.558 30.965 31.823 -0.500 0.000 0.646 75 V HN 0.427 nan 8.190 nan 0.000 0.447 76 L N -0.964 120.041 121.223 -0.363 0.000 2.027 76 L HA -0.170 4.172 4.340 0.003 0.000 0.206 76 L C 2.443 179.115 176.870 -0.330 0.000 1.074 76 L CA 1.427 55.928 54.840 -0.563 0.000 0.745 76 L CB -0.567 40.744 42.059 -1.246 0.000 0.898 76 L HN 0.292 nan 8.230 nan 0.000 0.433 77 L N -0.197 120.980 121.223 -0.077 0.000 2.079 77 L HA -0.261 4.081 4.340 0.003 0.000 0.210 77 L C 2.659 179.568 176.870 0.066 0.000 1.081 77 L CA 1.500 56.432 54.840 0.154 0.000 0.752 77 L CB -0.380 41.766 42.059 0.145 0.000 0.896 77 L HN 0.279 nan 8.230 nan 0.000 0.433 78 K N -1.087 119.307 120.400 -0.009 0.000 2.031 78 K HA -0.099 4.223 4.320 0.003 0.000 0.205 78 K C 2.122 178.723 176.600 0.002 0.000 1.049 78 K CA 1.481 57.765 56.287 -0.006 0.000 0.939 78 K CB -0.177 32.303 32.500 -0.033 0.000 0.717 78 K HN 0.345 nan 8.250 nan 0.000 0.438 79 C N 0.788 120.070 119.300 -0.029 0.000 2.467 79 C HA 0.071 4.533 4.460 0.003 0.000 0.279 79 C C 1.108 176.122 174.990 0.041 0.000 1.347 79 C CA -0.427 58.584 59.018 -0.010 0.000 1.748 79 C CB -0.068 27.643 27.740 -0.049 0.000 1.977 79 C HN 0.073 nan 8.230 nan 0.000 0.501 80 V N 2.979 122.931 119.914 0.065 0.000 2.530 80 V HA 0.250 4.372 4.120 0.003 0.000 0.282 80 V C -0.245 175.952 176.094 0.172 0.000 1.048 80 V CA 0.385 62.791 62.300 0.177 0.000 0.997 80 V CB 0.858 32.852 31.823 0.284 0.000 0.987 80 V HN 0.479 nan 8.190 nan 0.000 0.477 81 N N 3.170 121.974 118.700 0.173 0.000 2.609 81 N HA 0.304 5.046 4.740 0.003 0.000 0.268 81 N C -1.170 174.361 175.510 0.034 0.000 1.106 81 N CA -0.395 52.711 53.050 0.094 0.000 0.823 81 N CB 0.609 39.135 38.487 0.065 0.000 1.263 81 N HN 0.842 nan 8.380 nan 0.000 0.533 82 H N 1.965 120.961 119.070 -0.124 0.000 2.974 82 H HA 0.218 4.776 4.556 0.003 0.000 0.366 82 H C 0.290 175.534 175.328 -0.139 0.000 1.155 82 H CA -0.419 55.475 56.048 -0.256 0.000 1.186 82 H CB 1.737 31.182 29.762 -0.529 0.000 1.799 82 H HN 0.539 nan 8.280 nan 0.000 0.541 83 K N 2.095 122.215 120.400 -0.466 0.000 2.280 83 K HA -0.061 4.261 4.320 0.003 0.000 0.202 83 K C 0.092 176.641 176.600 -0.084 0.000 1.047 83 K CA 1.775 57.923 56.287 -0.231 0.000 0.942 83 K CB 0.054 32.400 32.500 -0.257 0.000 0.739 83 K HN 0.365 nan 8.250 nan 0.000 0.457 84 N N 0.567 119.317 118.700 0.083 0.000 2.238 84 N HA 0.177 4.919 4.740 0.003 0.000 0.222 84 N C -1.004 174.529 175.510 0.038 0.000 1.133 84 N CA -0.218 52.873 53.050 0.068 0.000 0.854 84 N CB 0.568 39.090 38.487 0.058 0.000 1.041 84 N HN 0.069 nan 8.380 nan 0.000 0.510 85 I N 1.051 121.658 120.570 0.060 0.000 2.509 85 I HA 0.285 4.458 4.170 0.003 0.000 0.293 85 I C 0.127 176.231 176.117 -0.022 0.000 1.020 85 I CA -1.281 60.009 61.300 -0.017 0.000 1.088 85 I CB 1.426 39.452 38.000 0.044 0.000 1.267 85 I HN -0.050 nan 8.210 nan 0.000 0.430 86 I N 4.624 125.150 120.570 -0.073 0.000 2.826 86 I HA -0.108 4.064 4.170 0.003 0.000 0.295 86 I C 0.579 176.699 176.117 0.004 0.000 1.213 86 I CA 1.124 62.397 61.300 -0.046 0.000 1.436 86 I CB 0.361 38.319 38.000 -0.071 0.000 1.348 86 I HN 0.515 nan 8.210 nan 0.000 0.570 87 S N 7.824 123.530 115.700 0.010 0.000 2.513 87 S HA 0.421 4.893 4.470 0.003 0.000 0.276 87 S C -0.489 174.130 174.600 0.032 0.000 1.254 87 S CA -0.619 57.598 58.200 0.029 0.000 1.053 87 S CB 1.029 64.241 63.200 0.020 0.000 0.958 87 S HN 0.547 nan 8.310 nan 0.000 0.491 88 L N 4.530 125.780 121.223 0.046 0.000 2.305 88 L HA 0.402 4.745 4.340 0.003 0.000 0.281 88 L C 0.287 177.186 176.870 0.047 0.000 1.085 88 L CA 0.284 55.150 54.840 0.044 0.000 0.813 88 L CB 0.312 42.400 42.059 0.049 0.000 1.157 88 L HN 0.755 nan 8.230 nan 0.000 0.436 89 L N 3.411 124.667 121.223 0.055 0.000 2.425 89 L HA 0.375 4.717 4.340 0.003 0.000 0.215 89 L C 0.171 177.102 176.870 0.102 0.000 1.065 89 L CA 0.067 54.951 54.840 0.073 0.000 0.842 89 L CB 0.005 42.112 42.059 0.081 0.000 1.033 89 L HN 0.684 nan 8.230 nan 0.000 0.474 90 N N -1.230 117.541 118.700 0.118 0.000 2.859 90 N HA 0.412 5.154 4.740 0.003 0.000 0.250 90 N C -1.933 173.667 175.510 0.151 0.000 1.341 90 N CA -0.271 52.884 53.050 0.175 0.000 0.881 90 N CB 2.664 41.335 38.487 0.306 0.000 1.516 90 N HN -0.233 nan 8.380 nan 0.000 0.503 91 V N 2.535 122.556 119.914 0.179 0.000 2.808 91 V HA 0.926 5.048 4.120 0.003 0.000 0.308 91 V C -1.655 174.592 176.094 0.255 0.000 1.099 91 V CA -0.483 61.883 62.300 0.109 0.000 0.920 91 V CB 1.112 32.964 31.823 0.048 0.000 1.014 91 V HN 0.644 nan 8.190 nan 0.000 0.425 92 F N 2.362 122.427 119.950 0.193 0.000 2.686 92 F HA 0.864 5.393 4.527 0.003 0.000 0.311 92 F C -0.833 175.160 175.800 0.321 0.000 1.128 92 F CA -0.615 57.530 58.000 0.241 0.000 0.946 92 F CB 1.755 40.933 39.000 0.296 0.000 1.336 92 F HN 0.548 nan 8.300 nan 0.000 0.457 93 T N 1.864 116.759 114.554 0.569 0.000 2.861 93 T HA 0.492 4.844 4.350 0.003 0.000 0.287 93 T C -2.173 172.708 174.700 0.301 0.000 1.003 93 T CA -2.017 60.375 62.100 0.486 0.000 0.977 93 T CB 1.824 70.978 68.868 0.478 0.000 0.996 93 T HN 0.561 nan 8.240 nan 0.000 0.448 94 P HA 0.012 nan 4.420 nan 0.000 0.223 94 P C 0.106 177.135 177.300 -0.451 0.000 1.151 94 P CA 0.604 63.232 63.100 -0.786 0.000 0.787 94 P CB 0.296 31.738 31.700 -0.430 0.000 0.788 95 Q N -0.095 119.685 119.800 -0.033 0.000 2.354 95 Q HA 0.162 4.504 4.340 0.003 0.000 0.244 95 Q C 1.354 177.418 176.000 0.107 0.000 0.969 95 Q CA 0.234 56.073 55.803 0.060 0.000 0.885 95 Q CB 0.712 29.559 28.738 0.182 0.000 1.241 95 Q HN -0.110 nan 8.270 nan 0.000 0.461 96 K N 0.001 120.454 120.400 0.088 0.000 2.354 96 K HA 0.132 4.454 4.320 0.003 0.000 0.194 96 K C 0.211 176.880 176.600 0.115 0.000 1.045 96 K CA 0.508 56.864 56.287 0.115 0.000 1.026 96 K CB 0.690 33.244 32.500 0.090 0.000 0.866 96 K HN 0.862 nan 8.250 nan 0.000 0.530 97 T N -2.274 112.301 114.554 0.035 0.000 2.887 97 T HA 0.279 4.631 4.350 0.003 0.000 0.292 97 T C 0.793 175.290 174.700 -0.338 0.000 1.087 97 T CA -0.840 61.209 62.100 -0.085 0.000 1.009 97 T CB 1.340 70.174 68.868 -0.057 0.000 1.203 97 T HN -0.141 nan 8.240 nan 0.000 0.518 98 L N 0.581 121.453 121.223 -0.584 0.000 2.131 98 L HA 0.105 4.447 4.340 0.003 0.000 0.210 98 L C 2.441 179.158 176.870 -0.255 0.000 1.092 98 L CA 1.937 56.372 54.840 -0.675 0.000 0.759 98 L CB -1.032 40.697 42.059 -0.550 0.000 0.903 98 L HN 0.955 nan 8.230 nan 0.000 0.435 99 E N -0.706 119.396 120.200 -0.164 0.000 2.072 99 E HA -0.239 4.113 4.350 0.003 0.000 0.191 99 E C 2.026 178.591 176.600 -0.059 0.000 0.985 99 E CA 1.201 57.545 56.400 -0.093 0.000 0.801 99 E CB -0.052 29.608 29.700 -0.067 0.000 0.750 99 E HN 0.608 nan 8.360 nan 0.000 0.452 100 E N -0.166 120.012 120.200 -0.036 0.000 2.150 100 E HA -0.142 4.210 4.350 0.003 0.000 0.193 100 E C 0.240 176.882 176.600 0.071 0.000 0.985 100 E CA -0.068 56.339 56.400 0.012 0.000 0.814 100 E CB -0.123 29.593 29.700 0.028 0.000 0.752 100 E HN 0.106 nan 8.360 nan 0.000 0.466 101 F N 1.503 121.378 119.950 -0.126 0.000 2.579 101 F HA -0.187 4.342 4.527 0.004 0.000 0.397 101 F C 1.129 176.919 175.800 -0.016 0.000 1.027 101 F CA 1.207 59.170 58.000 -0.062 0.000 1.217 101 F CB 0.459 39.370 39.000 -0.148 0.000 0.986 101 F HN -0.020 nan 8.300 nan 0.000 0.551 102 Q N 2.052 121.764 119.800 -0.148 0.000 2.452 102 Q HA 0.118 4.460 4.340 0.003 0.000 0.190 102 Q C -0.925 175.002 176.000 -0.122 0.000 0.710 102 Q CA -0.213 55.510 55.803 -0.133 0.000 0.917 102 Q CB 0.493 29.217 28.738 -0.024 0.000 1.282 102 Q HN 0.591 nan 8.270 nan 0.000 0.447 103 D N 1.130 121.513 120.400 -0.028 0.000 2.185 103 D HA 0.410 5.052 4.640 0.003 0.000 0.247 103 D C -1.044 175.256 176.300 0.000 0.000 1.027 103 D CA -0.258 53.686 54.000 -0.095 0.000 0.861 103 D CB 2.522 43.287 40.800 -0.059 0.000 1.202 103 D HN 0.005 nan 8.370 nan 0.000 0.453 104 V N 2.626 122.393 119.914 -0.246 0.000 2.444 104 V HA 0.292 4.414 4.120 0.003 0.000 0.294 104 V C -1.069 174.738 176.094 -0.479 0.000 1.022 104 V CA -0.754 61.449 62.300 -0.162 0.000 0.850 104 V CB 0.955 32.717 31.823 -0.101 0.000 0.992 104 V HN 0.395 nan 8.190 nan 0.000 0.426 105 Y N 4.761 124.805 120.300 -0.427 0.000 2.335 105 Y HA 0.667 5.219 4.550 0.003 0.000 0.338 105 Y C -0.041 175.535 175.900 -0.540 0.000 0.977 105 Y CA -0.736 56.992 58.100 -0.620 0.000 1.114 105 Y CB 1.702 39.483 38.460 -1.132 0.000 1.182 105 Y HN 0.439 nan 8.280 nan 0.000 0.463 106 L N 4.512 125.616 121.223 -0.198 0.000 2.296 106 L HA 0.629 4.971 4.340 0.003 0.000 0.286 106 L C -0.838 175.986 176.870 -0.077 0.000 1.023 106 L CA -1.063 53.706 54.840 -0.117 0.000 0.812 106 L CB 1.300 43.310 42.059 -0.081 0.000 1.223 106 L HN 0.309 nan 8.230 nan 0.000 0.421 107 V N 4.488 124.374 119.914 -0.046 0.000 2.370 107 V HA 0.508 4.630 4.120 0.003 0.000 0.283 107 V C 0.187 176.283 176.094 0.004 0.000 1.023 107 V CA -0.231 62.045 62.300 -0.041 0.000 0.857 107 V CB 1.458 33.249 31.823 -0.054 0.000 0.985 107 V HN 0.750 nan 8.190 nan 0.000 0.443 108 M N 3.061 122.661 119.600 0.000 0.000 2.690 108 M HA 0.486 4.968 4.480 0.003 0.000 0.302 108 M C -0.045 176.263 176.300 0.014 0.000 1.234 108 M CA -0.743 54.563 55.300 0.010 0.000 0.853 108 M CB 2.347 34.947 32.600 -0.000 0.000 1.748 108 M HN 0.790 nan 8.290 nan 0.000 0.469 109 E N 1.354 121.562 120.200 0.013 0.000 2.414 109 E HA 0.190 4.542 4.350 0.003 0.000 0.263 109 E C -1.268 175.336 176.600 0.006 0.000 1.000 109 E CA -0.368 56.039 56.400 0.011 0.000 0.914 109 E CB 0.771 30.474 29.700 0.006 0.000 0.948 109 E HN 0.453 nan 8.360 nan 0.000 0.444 110 L N 4.272 125.503 121.223 0.013 0.000 2.290 110 L HA 0.230 4.573 4.340 0.003 0.000 0.284 110 L C -0.289 176.584 176.870 0.006 0.000 1.078 110 L CA -0.194 54.654 54.840 0.013 0.000 0.815 110 L CB 1.018 43.094 42.059 0.028 0.000 1.162 110 L HN 0.680 nan 8.230 nan 0.000 0.435 111 M N 2.391 121.988 119.600 -0.004 0.000 2.513 111 M HA 0.309 4.791 4.480 0.003 0.000 0.250 111 M C 0.397 176.693 176.300 -0.006 0.000 1.145 111 M CA -0.379 54.914 55.300 -0.011 0.000 0.948 111 M CB 0.520 33.103 32.600 -0.027 0.000 1.405 111 M HN 0.484 nan 8.290 nan 0.000 0.546 112 D N -0.226 120.168 120.400 -0.011 0.000 2.338 112 D HA 0.412 5.054 4.640 0.003 0.000 0.208 112 D C -0.039 176.253 176.300 -0.014 0.000 0.997 112 D CA 0.557 54.553 54.000 -0.007 0.000 0.880 112 D CB 0.709 41.506 40.800 -0.006 0.000 0.980 112 D HN 0.541 nan 8.370 nan 0.000 0.509 113 A N -0.087 122.718 122.820 -0.024 0.000 2.601 113 A HA 0.338 4.660 4.320 0.003 0.000 0.291 113 A C -1.033 176.524 177.584 -0.045 0.000 1.075 113 A CA -0.717 51.301 52.037 -0.031 0.000 0.671 113 A CB 1.223 20.205 19.000 -0.030 0.000 1.277 113 A HN -0.065 nan 8.150 nan 0.000 0.417 114 N N 0.015 118.686 118.700 -0.049 0.000 2.513 114 N HA 0.194 4.936 4.740 0.003 0.000 0.274 114 N C 0.766 176.229 175.510 -0.079 0.000 1.189 114 N CA -0.378 52.633 53.050 -0.066 0.000 0.975 114 N CB 1.320 39.771 38.487 -0.060 0.000 1.157 114 N HN 0.680 nan 8.380 nan 0.000 0.465 115 L N 3.065 124.227 121.223 -0.102 0.000 2.191 115 L HA -0.083 4.259 4.340 0.003 0.000 0.212 115 L C 2.355 179.146 176.870 -0.132 0.000 1.103 115 L CA 1.353 56.123 54.840 -0.116 0.000 0.769 115 L CB -0.415 41.561 42.059 -0.138 0.000 0.908 115 L HN 0.649 nan 8.230 nan 0.000 0.438 116 C N -0.550 118.674 119.300 -0.127 0.000 2.401 116 C HA -0.241 4.221 4.460 0.003 0.000 0.276 116 C C 2.678 177.587 174.990 -0.134 0.000 1.233 116 C CA 1.285 60.224 59.018 -0.132 0.000 1.753 116 C CB -1.091 26.603 27.740 -0.077 0.000 2.029 116 C HN 0.626 nan 8.230 nan 0.000 0.478 117 Q N 0.040 119.787 119.800 -0.088 0.000 2.172 117 Q HA -0.098 4.244 4.340 0.003 0.000 0.200 117 Q C 2.289 178.253 176.000 -0.061 0.000 0.964 117 Q CA 1.807 57.574 55.803 -0.059 0.000 0.855 117 Q CB -0.181 28.534 28.738 -0.038 0.000 0.918 117 Q HN 0.786 nan 8.270 nan 0.000 0.444 118 V N -2.436 117.433 119.914 -0.075 0.000 3.431 118 V HA 0.203 4.325 4.120 0.003 0.000 0.253 118 V C 1.002 177.056 176.094 -0.067 0.000 1.184 118 V CA -0.156 62.111 62.300 -0.055 0.000 1.104 118 V CB -0.052 31.744 31.823 -0.046 0.000 0.799 118 V HN 0.141 nan 8.190 nan 0.000 0.462 119 I N 1.835 122.323 120.570 -0.136 0.000 2.752 119 I HA 0.137 4.309 4.170 0.003 0.000 0.287 119 I C 1.398 177.410 176.117 -0.175 0.000 1.188 119 I CA 1.296 62.486 61.300 -0.182 0.000 1.427 119 I CB -0.051 37.774 38.000 -0.292 0.000 1.365 119 I HN 0.662 nan 8.210 nan 0.000 0.585 120 H N 1.890 120.951 119.070 -0.015 0.000 3.863 120 H HA -0.183 4.376 4.556 0.004 0.000 0.160 120 H C 0.255 175.574 175.328 -0.015 0.000 0.870 120 H CA 0.317 56.355 56.048 -0.017 0.000 1.247 120 H CB -1.197 28.559 29.762 -0.009 0.000 0.921 120 H HN 0.501 nan 8.280 nan 0.000 0.421 121 M N 1.455 121.107 119.600 0.088 0.000 2.167 121 M HA 0.018 4.500 4.480 0.003 0.000 0.300 121 M C 1.008 177.329 176.300 0.034 0.000 1.171 121 M CA 0.844 56.172 55.300 0.047 0.000 1.171 121 M CB 0.357 32.972 32.600 0.024 0.000 1.396 121 M HN 0.182 nan 8.290 nan 0.000 0.466 122 E N 2.367 122.581 120.200 0.025 0.000 1.941 122 E HA 0.331 4.683 4.350 0.003 0.000 0.275 122 E C -1.637 174.972 176.600 0.016 0.000 1.113 122 E CA -0.173 56.236 56.400 0.016 0.000 0.878 122 E CB 0.179 29.890 29.700 0.019 0.000 1.070 122 E HN 0.438 nan 8.360 nan 0.000 0.399 123 L N 4.140 125.370 121.223 0.011 0.000 2.329 123 L HA 0.306 4.648 4.340 0.003 0.000 0.279 123 L C 0.088 176.969 176.870 0.018 0.000 1.014 123 L CA -1.207 53.646 54.840 0.022 0.000 0.814 123 L CB 1.502 43.578 42.059 0.028 0.000 1.257 123 L HN 0.557 nan 8.230 nan 0.000 0.424 124 D N -0.547 119.878 120.400 0.042 0.000 2.377 124 D HA -0.003 4.639 4.640 0.003 0.000 0.245 124 D C 0.986 177.353 176.300 0.112 0.000 1.196 124 D CA -0.208 53.824 54.000 0.054 0.000 0.962 124 D CB 0.508 41.360 40.800 0.088 0.000 1.127 124 D HN 0.372 nan 8.370 nan 0.000 0.471 125 H N -0.332 118.854 119.070 0.192 0.000 2.422 125 H HA -0.093 4.465 4.556 0.003 0.000 0.298 125 H C 1.352 176.787 175.328 0.179 0.000 1.098 125 H CA 1.553 57.750 56.048 0.248 0.000 1.315 125 H CB 0.149 30.064 29.762 0.256 0.000 1.382 125 H HN 0.516 nan 8.280 nan 0.000 0.523 126 E N 0.252 120.632 120.200 0.299 0.000 2.072 126 E HA -0.052 4.300 4.350 0.003 0.000 0.191 126 E C 2.475 179.234 176.600 0.265 0.000 0.985 126 E CA 0.626 57.227 56.400 0.335 0.000 0.801 126 E CB -0.035 29.836 29.700 0.285 0.000 0.750 126 E HN 0.327 nan 8.360 nan 0.000 0.452 127 R N -0.310 120.285 120.500 0.158 0.000 2.090 127 R HA 0.067 4.409 4.340 0.003 0.000 0.228 127 R C 2.389 178.742 176.300 0.088 0.000 1.110 127 R CA 1.177 57.332 56.100 0.091 0.000 0.973 127 R CB -0.190 30.151 30.300 0.067 0.000 0.869 127 R HN 0.211 nan 8.270 nan 0.000 0.440 128 M N 0.379 120.060 119.600 0.136 0.000 2.067 128 M HA -0.173 4.309 4.480 0.003 0.000 0.260 128 M C 2.492 178.890 176.300 0.163 0.000 1.069 128 M CA 2.148 57.544 55.300 0.161 0.000 1.117 128 M CB -0.350 32.404 32.600 0.257 0.000 1.334 128 M HN 0.201 nan 8.290 nan 0.000 0.407 129 S N -0.423 115.359 115.700 0.137 0.000 2.399 129 S HA -0.192 4.280 4.470 0.003 0.000 0.231 129 S C 1.837 176.497 174.600 0.100 0.000 1.022 129 S CA 0.975 59.198 58.200 0.037 0.000 0.983 129 S CB -0.917 62.123 63.200 -0.266 0.000 0.803 129 S HN 0.505 nan 8.310 nan 0.000 0.480 130 Y N 2.447 122.563 120.300 -0.306 0.000 2.200 130 Y HA 0.138 4.690 4.550 0.003 0.000 0.290 130 Y C 1.970 177.685 175.900 -0.309 0.000 1.137 130 Y CA 0.768 58.383 58.100 -0.807 0.000 1.163 130 Y CB -0.589 37.142 38.460 -1.215 0.000 0.988 130 Y HN 0.209 nan 8.280 nan 0.000 0.518 131 L N -0.763 120.302 121.223 -0.264 0.000 2.046 131 L HA -0.262 4.081 4.340 0.003 0.000 0.208 131 L C 2.412 179.181 176.870 -0.168 0.000 1.077 131 L CA 1.415 56.103 54.840 -0.253 0.000 0.747 131 L CB -0.686 41.297 42.059 -0.126 0.000 0.896 131 L HN 0.239 nan 8.230 nan 0.000 0.432 132 L N -1.833 119.363 121.223 -0.045 0.000 2.093 132 L HA -0.239 4.103 4.340 0.003 0.000 0.208 132 L C 2.577 179.467 176.870 0.034 0.000 1.085 132 L CA 1.049 55.898 54.840 0.016 0.000 0.755 132 L CB -0.649 41.479 42.059 0.116 0.000 0.904 132 L HN 0.184 nan 8.230 nan 0.000 0.435 133 Y N 1.022 121.299 120.300 -0.038 0.000 2.097 133 Y HA -0.331 4.221 4.550 0.003 0.000 0.282 133 Y C 2.671 178.535 175.900 -0.059 0.000 1.152 133 Y CA 1.775 59.886 58.100 0.019 0.000 1.136 133 Y CB -0.368 38.175 38.460 0.137 0.000 0.975 133 Y HN 0.155 nan 8.280 nan 0.000 0.498 134 Q N -0.387 119.248 119.800 -0.276 0.000 2.061 134 Q HA -0.265 4.077 4.340 0.003 0.000 0.204 134 Q C 2.445 178.279 176.000 -0.277 0.000 0.984 134 Q CA 2.227 57.816 55.803 -0.358 0.000 0.846 134 Q CB -0.278 28.216 28.738 -0.407 0.000 0.902 134 Q HN 0.573 nan 8.270 nan 0.000 0.421 135 M N 0.102 119.569 119.600 -0.222 0.000 2.080 135 M HA -0.224 4.258 4.480 0.003 0.000 0.260 135 M C 2.130 178.316 176.300 -0.190 0.000 1.068 135 M CA 1.500 56.688 55.300 -0.186 0.000 1.109 135 M CB -0.251 32.261 32.600 -0.147 0.000 1.342 135 M HN 0.241 nan 8.290 nan 0.000 0.405 136 L N -0.971 120.144 121.223 -0.181 0.000 2.046 136 L HA -0.275 4.067 4.340 0.003 0.000 0.208 136 L C 2.593 179.331 176.870 -0.221 0.000 1.077 136 L CA 1.135 55.874 54.840 -0.169 0.000 0.747 136 L CB -0.702 41.299 42.059 -0.097 0.000 0.896 136 L HN 0.445 nan 8.230 nan 0.000 0.432 137 C N -0.130 118.987 119.300 -0.305 0.000 2.429 137 C HA -0.121 4.342 4.460 0.003 0.000 0.277 137 C C 2.913 177.762 174.990 -0.235 0.000 1.262 137 C CA 0.906 59.776 59.018 -0.245 0.000 1.733 137 C CB -1.596 25.972 27.740 -0.286 0.000 2.010 137 C HN 0.719 nan 8.230 nan 0.000 0.483 138 G N 0.374 109.036 108.800 -0.231 0.000 2.421 138 G HA2 -0.160 3.802 3.960 0.003 0.000 0.216 138 G HA3 -0.160 3.802 3.960 0.003 0.000 0.216 138 G C 1.482 176.237 174.900 -0.242 0.000 1.171 138 G CA 0.777 45.709 45.100 -0.279 0.000 0.775 138 G HN 0.529 nan 8.290 nan 0.000 0.543 139 I N 0.513 120.937 120.570 -0.244 0.000 2.163 139 I HA -0.188 3.984 4.170 0.003 0.000 0.243 139 I C 2.727 178.566 176.117 -0.462 0.000 1.085 139 I CA 1.574 62.678 61.300 -0.328 0.000 1.347 139 I CB -0.181 37.618 38.000 -0.335 0.000 1.044 139 I HN 0.163 nan 8.210 nan 0.000 0.408 140 K N 0.242 120.449 120.400 -0.322 0.000 2.057 140 K HA -0.290 4.032 4.320 0.003 0.000 0.207 140 K C 2.266 178.811 176.600 -0.092 0.000 1.049 140 K CA 1.823 57.994 56.287 -0.194 0.000 0.931 140 K CB -0.207 32.238 32.500 -0.092 0.000 0.714 140 K HN 0.304 nan 8.250 nan 0.000 0.440 141 H N 0.644 119.572 119.070 -0.236 0.000 2.353 141 H HA -0.060 4.497 4.556 0.003 0.000 0.300 141 H C 1.890 177.173 175.328 -0.075 0.000 1.090 141 H CA 1.908 57.833 56.048 -0.206 0.000 1.327 141 H CB -0.067 29.378 29.762 -0.529 0.000 1.383 141 H HN 0.132 nan 8.280 nan 0.000 0.508 142 L N -0.816 120.389 121.223 -0.031 0.000 1.994 142 L HA -0.225 4.117 4.340 0.003 0.000 0.208 142 L C 2.420 179.365 176.870 0.125 0.000 1.071 142 L CA 1.792 56.674 54.840 0.070 0.000 0.745 142 L CB -0.773 41.378 42.059 0.154 0.000 0.892 142 L HN 0.522 nan 8.230 nan 0.000 0.431 143 H N -0.608 118.462 119.070 0.000 0.000 2.353 143 H HA -0.175 4.383 4.556 0.003 0.000 0.298 143 H C 2.550 177.862 175.328 -0.026 0.000 1.103 143 H CA 1.380 57.434 56.048 0.009 0.000 1.293 143 H CB 0.043 29.819 29.762 0.023 0.000 1.372 143 H HN 0.426 nan 8.280 nan 0.000 0.501 144 S N 0.554 116.289 115.700 0.059 0.000 2.474 144 S HA 0.011 4.483 4.470 0.003 0.000 0.235 144 S C 2.023 176.584 174.600 -0.066 0.000 0.997 144 S CA 0.557 58.747 58.200 -0.016 0.000 0.949 144 S CB 0.100 63.272 63.200 -0.048 0.000 0.766 144 S HN 0.419 nan 8.310 nan 0.000 0.517 145 A N 0.358 123.119 122.820 -0.098 0.000 2.275 145 A HA 0.611 4.933 4.320 0.003 0.000 0.212 145 A C 1.576 179.145 177.584 -0.025 0.000 1.201 145 A CA 0.333 52.318 52.037 -0.086 0.000 0.843 145 A CB -0.928 17.994 19.000 -0.130 0.000 0.873 145 A HN 1.527 nan 8.150 nan 0.000 0.492 146 G N -0.668 108.137 108.800 0.008 0.000 2.137 146 G HA2 -0.203 3.759 3.960 0.003 0.000 0.237 146 G HA3 -0.203 3.759 3.960 0.003 0.000 0.237 146 G C -0.084 174.844 174.900 0.047 0.000 1.002 146 G CA 0.286 45.397 45.100 0.020 0.000 0.702 146 G HN 0.472 nan 8.290 nan 0.000 0.515 147 I N 0.869 121.493 120.570 0.089 0.000 2.355 147 I HA 0.497 4.669 4.170 0.003 0.000 0.288 147 I C 0.286 176.539 176.117 0.227 0.000 0.999 147 I CA -0.885 60.496 61.300 0.134 0.000 1.163 147 I CB 1.399 39.489 38.000 0.149 0.000 1.316 147 I HN -0.009 nan 8.210 nan 0.000 0.454 148 I N 5.626 126.308 120.570 0.187 0.000 2.355 148 I HA 0.185 4.357 4.170 0.003 0.000 0.288 148 I C 1.263 177.490 176.117 0.183 0.000 0.999 148 I CA -0.497 60.936 61.300 0.222 0.000 1.163 148 I CB 1.330 39.450 38.000 0.201 0.000 1.316 148 I HN 0.681 nan 8.210 nan 0.000 0.454 149 H N 6.928 126.087 119.070 0.148 0.000 2.293 149 H HA -0.038 4.520 4.556 0.003 0.000 0.300 149 H C 1.404 176.732 175.328 -0.000 0.000 1.082 149 H CA 1.926 58.016 56.048 0.070 0.000 1.308 149 H CB 0.413 30.207 29.762 0.054 0.000 1.375 149 H HN 0.622 nan 8.280 nan 0.000 0.495 150 R N -0.474 120.136 120.500 0.184 0.000 3.953 150 R HA -0.204 4.138 4.340 0.003 0.000 0.448 150 R C -0.416 175.949 176.300 0.109 0.000 1.016 150 R CA 1.424 57.547 56.100 0.039 0.000 1.398 150 R CB -1.231 28.927 30.300 -0.236 0.000 2.021 150 R HN 0.408 nan 8.270 nan 0.000 0.538 151 D N -0.054 120.534 120.400 0.313 0.000 2.785 151 D HA 0.251 4.893 4.640 0.003 0.000 0.324 151 D C -0.427 176.054 176.300 0.302 0.000 1.523 151 D CA -0.183 53.960 54.000 0.239 0.000 0.789 151 D CB 0.371 41.213 40.800 0.070 0.000 1.171 151 D HN 0.114 nan 8.370 nan 0.000 0.447 152 L N 1.685 123.001 121.223 0.155 0.000 2.453 152 L HA 0.241 4.583 4.340 0.003 0.000 0.272 152 L C 0.635 177.446 176.870 -0.099 0.000 1.182 152 L CA 0.572 55.297 54.840 -0.192 0.000 0.858 152 L CB 0.450 42.340 42.059 -0.281 0.000 1.120 152 L HN 0.097 nan 8.230 nan 0.000 0.474 153 K N 2.146 122.410 120.400 -0.226 0.000 2.555 153 K HA 0.431 4.753 4.320 0.003 0.000 0.279 153 K C -2.794 173.549 176.600 -0.429 0.000 0.986 153 K CA -1.654 54.367 56.287 -0.443 0.000 0.880 153 K CB 1.428 33.749 32.500 -0.297 0.000 1.474 153 K HN -0.037 nan 8.250 nan 0.000 0.433 154 P HA -0.212 nan 4.420 nan 0.000 0.218 154 P C 1.325 178.496 177.300 -0.216 0.000 1.148 154 P CA 1.837 64.738 63.100 -0.331 0.000 0.822 154 P CB 0.085 31.601 31.700 -0.307 0.000 0.784 155 S N -0.382 115.209 115.700 -0.183 0.000 2.474 155 S HA -0.120 4.352 4.470 0.003 0.000 0.235 155 S C 1.341 175.876 174.600 -0.108 0.000 0.997 155 S CA 0.866 58.998 58.200 -0.114 0.000 0.949 155 S CB -1.442 61.713 63.200 -0.074 0.000 0.766 155 S HN 0.361 nan 8.310 nan 0.000 0.517 156 N N 0.599 119.221 118.700 -0.131 0.000 2.279 156 N HA 0.280 5.022 4.740 0.003 0.000 0.226 156 N C -0.486 174.930 175.510 -0.155 0.000 1.126 156 N CA -0.252 52.726 53.050 -0.120 0.000 0.846 156 N CB 0.154 38.594 38.487 -0.077 0.000 1.050 156 N HN 0.398 nan 8.380 nan 0.000 0.502 157 I N 1.384 121.859 120.570 -0.160 0.000 2.465 157 I HA 0.320 4.492 4.170 0.003 0.000 0.291 157 I C -0.246 175.795 176.117 -0.128 0.000 1.014 157 I CA -1.293 59.911 61.300 -0.159 0.000 1.093 157 I CB 2.145 40.037 38.000 -0.179 0.000 1.267 157 I HN -0.123 nan 8.210 nan 0.000 0.431 158 V N 4.355 124.199 119.914 -0.115 0.000 2.960 158 V HA 0.908 5.030 4.120 0.003 0.000 0.315 158 V C -0.426 175.615 176.094 -0.090 0.000 1.087 158 V CA -0.777 61.468 62.300 -0.091 0.000 0.982 158 V CB 1.815 33.593 31.823 -0.074 0.000 1.039 158 V HN 0.569 nan 8.190 nan 0.000 0.437 159 V N -0.361 119.510 119.914 -0.073 0.000 3.007 159 V HA 0.721 4.843 4.120 0.003 0.000 0.311 159 V C -0.596 175.472 176.094 -0.044 0.000 1.120 159 V CA -0.913 61.346 62.300 -0.068 0.000 0.980 159 V CB 1.844 33.625 31.823 -0.071 0.000 1.033 159 V HN 1.026 nan 8.190 nan 0.000 0.429 160 K N 1.016 121.395 120.400 -0.035 0.000 2.139 160 K HA 0.547 4.869 4.320 0.003 0.000 0.243 160 K C 0.985 177.580 176.600 -0.009 0.000 0.983 160 K CA -0.364 55.913 56.287 -0.017 0.000 0.890 160 K CB 1.767 34.262 32.500 -0.009 0.000 1.090 160 K HN 0.749 nan 8.250 nan 0.000 0.445 161 S N 1.346 117.045 115.700 -0.002 0.000 2.469 161 S HA -0.135 4.337 4.470 0.003 0.000 0.238 161 S C 0.976 175.582 174.600 0.010 0.000 0.998 161 S CA 1.520 59.722 58.200 0.003 0.000 0.957 161 S CB -0.281 62.922 63.200 0.005 0.000 0.764 161 S HN 0.696 nan 8.310 nan 0.000 0.514 162 D N -0.422 119.987 120.400 0.015 0.000 2.336 162 D HA 0.087 4.729 4.640 0.003 0.000 0.229 162 D C 0.695 177.030 176.300 0.058 0.000 1.061 162 D CA -0.083 53.932 54.000 0.026 0.000 0.875 162 D CB -0.742 40.073 40.800 0.024 0.000 0.904 162 D HN 0.267 nan 8.370 nan 0.000 0.525 163 C N -0.827 118.501 119.300 0.046 0.000 4.933 163 C HA -0.179 4.283 4.460 0.003 0.000 0.249 163 C C 0.643 175.634 174.990 0.003 0.000 1.406 163 C CA 0.646 59.698 59.018 0.057 0.000 1.505 163 C CB -2.815 25.021 27.740 0.159 0.000 1.870 163 C HN 0.510 nan 8.230 nan 0.000 0.651 164 T N 0.999 115.565 114.554 0.019 0.000 2.934 164 T HA 0.330 4.682 4.350 0.003 0.000 0.306 164 T C -0.249 174.381 174.700 -0.117 0.000 1.042 164 T CA 0.878 62.947 62.100 -0.053 0.000 1.145 164 T CB 0.747 69.608 68.868 -0.012 0.000 0.982 164 T HN 0.579 nan 8.240 nan 0.000 0.544 165 L N 3.050 124.167 121.223 -0.177 0.000 2.381 165 L HA 0.692 5.034 4.340 0.003 0.000 0.268 165 L C -0.877 175.909 176.870 -0.141 0.000 0.997 165 L CA -0.770 53.969 54.840 -0.168 0.000 0.818 165 L CB 1.608 43.533 42.059 -0.225 0.000 1.310 165 L HN 0.534 nan 8.230 nan 0.000 0.416 166 K N 4.758 125.084 120.400 -0.122 0.000 2.469 166 K HA 0.557 4.880 4.320 0.003 0.000 0.254 166 K C -1.354 175.164 176.600 -0.137 0.000 0.939 166 K CA -0.654 55.566 56.287 -0.112 0.000 0.812 166 K CB 2.666 35.115 32.500 -0.085 0.000 1.301 166 K HN 0.482 nan 8.250 nan 0.000 0.433 167 I N 3.061 123.538 120.570 -0.155 0.000 2.395 167 I HA 0.020 4.192 4.170 0.003 0.000 0.289 167 I C 0.784 176.768 176.117 -0.220 0.000 1.023 167 I CA -0.301 60.878 61.300 -0.201 0.000 1.350 167 I CB 0.908 38.771 38.000 -0.228 0.000 1.409 167 I HN 0.454 nan 8.210 nan 0.000 0.507 168 L N 4.933 126.034 121.223 -0.204 0.000 2.270 168 L HA 0.099 4.441 4.340 0.003 0.000 0.210 168 L C 0.552 177.269 176.870 -0.255 0.000 1.104 168 L CA 1.418 56.147 54.840 -0.185 0.000 0.804 168 L CB -0.552 41.431 42.059 -0.127 0.000 0.937 168 L HN 0.780 nan 8.230 nan 0.000 0.450 169 D N -3.990 116.231 120.400 -0.298 0.000 2.664 169 D HA 0.094 4.736 4.640 0.003 0.000 0.292 169 D C -0.166 175.883 176.300 -0.419 0.000 1.214 169 D CA -0.450 53.345 54.000 -0.343 0.000 0.932 169 D CB 0.358 41.102 40.800 -0.093 0.000 1.420 169 D HN -0.118 nan 8.370 nan 0.000 0.471 170 F N 0.064 120.011 119.950 -0.005 0.000 2.653 170 F HA 0.430 4.959 4.527 0.004 0.000 0.304 170 F C 1.836 177.444 175.800 -0.321 0.000 1.092 170 F CA 0.457 58.430 58.000 -0.045 0.000 1.279 170 F CB 0.570 39.545 39.000 -0.041 0.000 1.044 170 F HN 0.780 nan 8.300 nan 0.000 0.564 171 G N 1.373 109.852 108.800 -0.534 0.000 2.566 171 G HA2 -0.307 3.655 3.960 0.003 0.000 0.280 171 G HA3 -0.307 3.655 3.960 0.003 0.000 0.280 171 G C -0.237 174.451 174.900 -0.354 0.000 1.225 171 G CA -0.298 44.272 45.100 -0.882 0.000 0.966 171 G HN 0.160 nan 8.290 nan 0.000 0.560 172 L N 0.908 121.950 121.223 -0.301 0.000 2.334 172 L HA 0.632 4.974 4.340 0.003 0.000 0.277 172 L C 1.304 178.106 176.870 -0.112 0.000 1.075 172 L CA -0.401 54.332 54.840 -0.179 0.000 0.804 172 L CB 1.179 43.128 42.059 -0.183 0.000 1.174 172 L HN 1.080 nan 8.230 nan 0.000 0.438 173 A N 2.829 125.606 122.820 -0.072 0.000 2.555 173 A HA 0.066 4.388 4.320 0.003 0.000 0.233 173 A C 1.351 178.937 177.584 0.003 0.000 1.060 173 A CA -0.137 51.887 52.037 -0.022 0.000 0.759 173 A CB 0.219 19.213 19.000 -0.009 0.000 0.995 173 A HN 0.839 nan 8.150 nan 0.000 0.506 174 R N 0.873 121.405 120.500 0.055 0.000 2.117 174 R HA -0.134 4.208 4.340 0.003 0.000 0.243 174 R C 1.874 178.267 176.300 0.156 0.000 1.143 174 R CA 2.136 58.320 56.100 0.140 0.000 0.968 174 R CB -1.020 29.352 30.300 0.120 0.000 0.863 174 R HN 0.967 nan 8.270 nan 0.000 0.444 175 T N -2.261 112.344 114.554 0.086 0.000 3.122 175 T HA 0.418 4.770 4.350 0.003 0.000 0.250 175 T C 0.614 175.341 174.700 0.047 0.000 1.067 175 T CA 0.017 62.161 62.100 0.074 0.000 0.966 175 T CB 0.230 69.130 68.868 0.052 0.000 1.002 175 T HN 0.155 nan 8.240 nan 0.000 0.542 176 A N 1.374 124.206 122.820 0.021 0.000 2.425 176 A HA 0.602 4.924 4.320 0.003 0.000 0.249 176 A C 0.513 178.088 177.584 -0.016 0.000 1.084 176 A CA -0.498 51.529 52.037 -0.016 0.000 0.781 176 A CB 0.257 19.224 19.000 -0.055 0.000 1.019 176 A HN 0.421 nan 8.150 nan 0.000 0.490 177 S N 0.293 115.978 115.700 -0.026 0.000 2.616 177 S HA 0.642 5.114 4.470 0.003 0.000 0.277 177 S C 0.581 175.145 174.600 -0.060 0.000 1.234 177 S CA -0.073 58.105 58.200 -0.036 0.000 1.028 177 S CB 1.212 64.384 63.200 -0.047 0.000 0.988 177 S HN 0.998 nan 8.310 nan 0.000 0.522 178 T N -0.179 114.338 114.554 -0.062 0.000 2.942 178 T HA 0.518 4.870 4.350 0.003 0.000 0.289 178 T C -0.625 174.034 174.700 -0.068 0.000 1.044 178 T CA -1.092 60.972 62.100 -0.060 0.000 1.023 178 T CB 0.531 69.370 68.868 -0.049 0.000 1.123 178 T HN 0.467 nan 8.240 nan 0.000 0.512 179 N N 0.947 119.627 118.700 -0.034 0.000 2.434 179 N HA 0.447 5.189 4.740 0.003 0.000 0.272 179 N C 0.115 175.703 175.510 0.129 0.000 1.040 179 N CA -0.905 52.135 53.050 -0.018 0.000 0.956 179 N CB 0.735 39.237 38.487 0.025 0.000 1.108 179 N HN 0.696 nan 8.380 nan 0.000 0.481 180 F N 0.689 120.632 119.950 -0.013 0.000 2.373 180 F HA 0.153 4.682 4.527 0.004 0.000 0.302 180 F C 1.860 177.659 175.800 -0.001 0.000 1.247 180 F CA -1.277 56.715 58.000 -0.014 0.000 1.169 180 F CB 0.463 39.433 39.000 -0.050 0.000 1.309 180 F HN 0.411 nan 8.300 nan 0.000 0.537 181 M N 0.014 119.682 119.600 0.114 0.000 2.358 181 M HA -0.101 4.382 4.480 0.003 0.000 0.264 181 M C 1.241 177.506 176.300 -0.058 0.000 1.064 181 M CA 1.532 56.843 55.300 0.018 0.000 1.093 181 M CB -0.472 32.090 32.600 -0.063 0.000 1.401 181 M HN 0.584 nan 8.290 nan 0.000 0.440 182 M N 0.563 119.952 119.600 -0.352 0.000 2.492 182 M HA 0.117 4.600 4.480 0.003 0.000 0.262 182 M C 0.246 176.525 176.300 -0.034 0.000 1.090 182 M CA 0.713 55.846 55.300 -0.279 0.000 1.110 182 M CB -1.061 31.203 32.600 -0.560 0.000 1.407 182 M HN 0.142 nan 8.290 nan 0.000 0.470 183 T N 3.262 117.870 114.554 0.090 0.000 2.743 183 T HA 0.367 4.719 4.350 0.003 0.000 0.293 183 T C -2.333 172.151 174.700 -0.360 0.000 0.945 183 T CA -1.156 60.933 62.100 -0.019 0.000 1.030 183 T CB 1.307 70.236 68.868 0.102 0.000 0.912 183 T HN 0.018 nan 8.240 nan 0.000 0.483 184 P HA 0.236 nan 4.420 nan 0.000 0.269 184 P C -1.161 175.927 177.300 -0.353 0.000 1.209 184 P CA -0.257 62.382 63.100 -0.769 0.000 0.776 184 P CB 0.187 31.718 31.700 -0.281 0.000 0.876 185 Y N -1.169 118.984 120.300 -0.245 0.000 2.553 185 Y HA 0.536 5.088 4.550 0.004 0.000 0.347 185 Y C 0.481 176.396 175.900 0.025 0.000 1.019 185 Y CA -1.208 56.853 58.100 -0.063 0.000 1.032 185 Y CB 0.046 38.482 38.460 -0.040 0.000 1.284 185 Y HN 0.009 nan 8.280 nan 0.000 0.466 186 V N 1.452 121.524 119.914 0.263 0.000 2.379 186 V HA -0.048 4.075 4.120 0.003 0.000 0.243 186 V C 1.199 177.420 176.094 0.212 0.000 1.035 186 V CA 1.092 63.497 62.300 0.174 0.000 1.035 186 V CB -0.190 31.691 31.823 0.097 0.000 0.673 186 V HN 0.770 nan 8.190 nan 0.000 0.457 187 V N -1.905 118.134 119.914 0.208 0.000 3.641 187 V HA 0.304 4.426 4.120 0.003 0.000 0.286 187 V C 0.421 176.592 176.094 0.127 0.000 1.027 187 V CA -0.344 62.017 62.300 0.101 0.000 1.032 187 V CB 0.312 32.129 31.823 -0.010 0.000 1.238 187 V HN 0.236 nan 8.190 nan 0.000 0.439 188 T N 1.084 115.602 114.554 -0.060 0.000 2.856 188 T HA 0.555 4.907 4.350 0.003 0.000 0.292 188 T C 0.112 174.617 174.700 -0.325 0.000 0.980 188 T CA -0.089 61.851 62.100 -0.267 0.000 1.091 188 T CB 0.480 69.024 68.868 -0.540 0.000 0.936 188 T HN 0.722 nan 8.240 nan 0.000 0.503 189 R N 2.517 122.849 120.500 -0.281 0.000 2.674 189 R HA 0.239 4.581 4.340 0.003 0.000 0.270 189 R C -0.239 176.086 176.300 0.042 0.000 1.492 189 R CA -0.225 55.782 56.100 -0.155 0.000 1.624 189 R CB 0.041 30.155 30.300 -0.310 0.000 1.307 189 R HN 0.565 nan 8.270 nan 0.000 0.683 190 Y N -0.681 119.620 120.300 0.002 0.000 2.571 190 Y HA -0.072 4.480 4.550 0.004 0.000 0.294 190 Y C 0.683 176.386 175.900 -0.329 0.000 1.141 190 Y CA 0.701 58.648 58.100 -0.255 0.000 1.308 190 Y CB 0.057 38.156 38.460 -0.602 0.000 1.002 190 Y HN 0.391 nan 8.280 nan 0.000 0.551 191 Y N -1.533 118.994 120.300 0.379 0.000 2.481 191 Y HA 0.272 4.824 4.550 0.004 0.000 0.247 191 Y C 0.887 177.039 175.900 0.420 0.000 1.151 191 Y CA -1.008 57.320 58.100 0.379 0.000 1.238 191 Y CB 0.179 38.779 38.460 0.233 0.000 1.179 191 Y HN -0.322 nan 8.280 nan 0.000 0.524 192 R N 1.931 122.667 120.500 0.393 0.000 2.538 192 R HA 0.272 4.614 4.340 0.003 0.000 0.282 192 R C 0.367 176.765 176.300 0.162 0.000 1.009 192 R CA 0.085 56.337 56.100 0.253 0.000 1.063 192 R CB 0.464 30.857 30.300 0.155 0.000 0.945 192 R HN 0.206 nan 8.270 nan 0.000 0.414 193 A N 5.934 128.779 122.820 0.042 0.000 2.445 193 A HA 0.174 4.496 4.320 0.003 0.000 0.242 193 A C -1.439 175.909 177.584 -0.393 0.000 1.075 193 A CA -1.267 50.551 52.037 -0.365 0.000 0.777 193 A CB 0.178 19.132 19.000 -0.076 0.000 1.013 193 A HN 0.497 nan 8.150 nan 0.000 0.493 194 P HA -0.244 nan 4.420 nan 0.000 0.216 194 P C 1.360 178.624 177.300 -0.059 0.000 1.153 194 P CA 1.800 64.733 63.100 -0.279 0.000 0.858 194 P CB 0.062 31.565 31.700 -0.329 0.000 0.789 195 E N -0.307 119.874 120.200 -0.032 0.000 2.153 195 E HA -0.116 4.236 4.350 0.003 0.000 0.194 195 E C 1.830 178.454 176.600 0.039 0.000 0.988 195 E CA 1.334 57.763 56.400 0.048 0.000 0.811 195 E CB -1.369 28.390 29.700 0.098 0.000 0.746 195 E HN 0.123 nan 8.360 nan 0.000 0.466 196 V N 1.831 121.758 119.914 0.023 0.000 2.302 196 V HA -0.185 3.937 4.120 0.003 0.000 0.243 196 V C 2.663 178.797 176.094 0.067 0.000 1.036 196 V CA 1.390 63.713 62.300 0.038 0.000 1.020 196 V CB -0.487 31.347 31.823 0.019 0.000 0.657 196 V HN 0.139 nan 8.190 nan 0.000 0.453 197 I N -0.056 120.549 120.570 0.057 0.000 2.185 197 I HA -0.301 3.871 4.170 0.003 0.000 0.246 197 I C 2.054 178.183 176.117 0.019 0.000 1.088 197 I CA 1.834 63.181 61.300 0.078 0.000 1.347 197 I CB -0.232 37.822 38.000 0.091 0.000 1.041 197 I HN 0.265 nan 8.210 nan 0.000 0.415 198 L N -0.106 121.093 121.223 -0.040 0.000 2.592 198 L HA 0.202 4.544 4.340 0.003 0.000 0.227 198 L C 1.497 178.375 176.870 0.013 0.000 1.127 198 L CA 0.528 55.289 54.840 -0.131 0.000 0.884 198 L CB -0.189 41.737 42.059 -0.222 0.000 1.065 198 L HN 0.505 nan 8.230 nan 0.000 0.457 199 G N 0.084 108.961 108.800 0.128 0.000 2.136 199 G HA2 -0.289 3.674 3.960 0.003 0.000 0.242 199 G HA3 -0.289 3.674 3.960 0.003 0.000 0.242 199 G C 0.267 175.197 174.900 0.050 0.000 0.989 199 G CA 0.099 45.297 45.100 0.164 0.000 0.682 199 G HN 0.215 nan 8.290 nan 0.000 0.522 200 M N 0.120 119.733 119.600 0.021 0.000 2.114 200 M HA 0.525 5.007 4.480 0.003 0.000 0.280 200 M C 1.543 177.872 176.300 0.047 0.000 1.209 200 M CA 0.372 55.673 55.300 0.002 0.000 1.044 200 M CB 0.286 32.876 32.600 -0.018 0.000 1.404 200 M HN 0.233 nan 8.290 nan 0.000 0.499 201 G N -0.559 108.264 108.800 0.039 0.000 2.616 201 G HA2 0.420 4.382 3.960 0.003 0.000 0.268 201 G HA3 0.420 4.382 3.960 0.003 0.000 0.268 201 G C -1.531 173.449 174.900 0.133 0.000 1.213 201 G CA -0.397 44.741 45.100 0.065 0.000 0.926 201 G HN 0.748 nan 8.290 nan 0.000 0.523 202 Y N -1.941 118.362 120.300 0.004 0.000 2.545 202 Y HA 0.850 5.402 4.550 0.003 0.000 0.348 202 Y C -0.421 175.482 175.900 0.005 0.000 1.002 202 Y CA -1.376 56.733 58.100 0.014 0.000 1.039 202 Y CB 1.831 40.302 38.460 0.018 0.000 1.271 202 Y HN 0.449 nan 8.280 nan 0.000 0.467 203 K N 0.716 121.109 120.400 -0.011 0.000 2.261 203 K HA 0.329 4.651 4.320 0.003 0.000 0.242 203 K C 0.693 177.321 176.600 0.046 0.000 1.083 203 K CA -0.639 55.589 56.287 -0.098 0.000 0.880 203 K CB 1.024 33.489 32.500 -0.059 0.000 1.353 203 K HN 0.769 nan 8.250 nan 0.000 0.486 204 E N 0.913 121.078 120.200 -0.058 0.000 2.130 204 E HA -0.247 4.105 4.350 0.003 0.000 0.196 204 E C 0.838 177.484 176.600 0.077 0.000 0.998 204 E CA 1.610 57.907 56.400 -0.172 0.000 0.806 204 E CB -0.281 29.229 29.700 -0.316 0.000 0.738 204 E HN 0.533 nan 8.360 nan 0.000 0.459 205 N N 1.708 120.488 118.700 0.134 0.000 2.515 205 N HA -0.079 4.663 4.740 0.003 0.000 0.191 205 N C 1.545 177.192 175.510 0.229 0.000 1.182 205 N CA 0.272 53.440 53.050 0.196 0.000 0.879 205 N CB -0.078 38.505 38.487 0.160 0.000 0.984 205 N HN 0.044 nan 8.380 nan 0.000 0.453 206 V N 0.874 120.928 119.914 0.232 0.000 2.380 206 V HA -0.246 3.876 4.120 0.003 0.000 0.251 206 V C 1.120 177.379 176.094 0.276 0.000 1.063 206 V CA 2.164 64.611 62.300 0.245 0.000 1.055 206 V CB -0.423 31.542 31.823 0.237 0.000 0.657 206 V HN 0.182 nan 8.190 nan 0.000 0.455 207 D N -0.416 120.151 120.400 0.278 0.000 2.312 207 D HA -0.034 4.608 4.640 0.003 0.000 0.211 207 D C 1.972 178.399 176.300 0.211 0.000 0.964 207 D CA 0.725 54.874 54.000 0.248 0.000 0.877 207 D CB -0.006 40.960 40.800 0.277 0.000 0.924 207 D HN 0.392 nan 8.370 nan 0.000 0.515 208 I N 0.160 120.870 120.570 0.233 0.000 2.439 208 I HA -0.170 4.002 4.170 0.003 0.000 0.251 208 I C 2.275 178.524 176.117 0.219 0.000 1.139 208 I CA 0.508 61.918 61.300 0.184 0.000 1.438 208 I CB -0.750 37.351 38.000 0.167 0.000 1.085 208 I HN 0.267 nan 8.210 nan 0.000 0.427 209 W N 2.151 123.528 121.300 0.129 0.000 2.335 209 W HA -0.250 4.412 4.660 0.003 0.000 0.311 209 W C 2.459 179.088 176.519 0.184 0.000 1.213 209 W CA 1.882 59.321 57.345 0.157 0.000 1.274 209 W CB -0.217 29.340 29.460 0.161 0.000 1.148 209 W HN 0.099 nan 8.180 nan 0.000 0.498 210 S N 0.926 116.832 115.700 0.343 0.000 2.359 210 S HA -0.211 4.261 4.470 0.003 0.000 0.224 210 S C 1.838 176.490 174.600 0.087 0.000 1.035 210 S CA 1.881 60.228 58.200 0.245 0.000 1.018 210 S CB -0.955 62.368 63.200 0.205 0.000 0.876 210 S HN 0.146 nan 8.310 nan 0.000 0.448 211 V N 1.933 121.875 119.914 0.046 0.000 2.332 211 V HA -0.162 3.960 4.120 0.003 0.000 0.248 211 V C 2.660 178.733 176.094 -0.035 0.000 1.055 211 V CA 1.916 64.212 62.300 -0.007 0.000 1.038 211 V CB -1.637 30.182 31.823 -0.007 0.000 0.651 211 V HN 0.598 nan 8.190 nan 0.000 0.450 212 G N -1.037 107.721 108.800 -0.071 0.000 2.446 212 G HA2 -0.277 3.685 3.960 0.003 0.000 0.217 212 G HA3 -0.277 3.685 3.960 0.003 0.000 0.217 212 G C 1.731 176.540 174.900 -0.152 0.000 1.168 212 G CA 1.362 46.375 45.100 -0.145 0.000 0.771 212 G HN 0.544 nan 8.290 nan 0.000 0.551 213 C N 0.293 119.498 119.300 -0.158 0.000 2.425 213 C HA 0.055 4.517 4.460 0.003 0.000 0.277 213 C C 2.840 177.890 174.990 0.099 0.000 1.280 213 C CA 0.458 59.462 59.018 -0.023 0.000 1.744 213 C CB -0.962 26.881 27.740 0.171 0.000 1.989 213 C HN 0.469 nan 8.230 nan 0.000 0.491 214 I N 0.279 120.901 120.570 0.086 0.000 2.286 214 I HA -0.239 3.933 4.170 0.003 0.000 0.245 214 I C 2.651 178.772 176.117 0.007 0.000 1.104 214 I CA 1.500 62.824 61.300 0.041 0.000 1.397 214 I CB -0.479 37.493 38.000 -0.048 0.000 1.072 214 I HN 0.354 nan 8.210 nan 0.000 0.417 215 M N 0.935 120.523 119.600 -0.020 0.000 2.080 215 M HA -0.181 4.301 4.480 0.003 0.000 0.260 215 M C 2.213 178.481 176.300 -0.054 0.000 1.068 215 M CA 2.441 57.723 55.300 -0.031 0.000 1.109 215 M CB -0.541 32.023 32.600 -0.060 0.000 1.342 215 M HN 0.270 nan 8.290 nan 0.000 0.405 216 G N -0.484 108.276 108.800 -0.068 0.000 2.422 216 G HA2 -0.268 3.694 3.960 0.003 0.000 0.218 216 G HA3 -0.268 3.694 3.960 0.003 0.000 0.218 216 G C 1.321 176.260 174.900 0.066 0.000 1.146 216 G CA 1.136 46.251 45.100 0.025 0.000 0.769 216 G HN 0.661 nan 8.290 nan 0.000 0.547 217 E N -0.145 120.078 120.200 0.039 0.000 2.072 217 E HA -0.002 4.350 4.350 0.003 0.000 0.190 217 E C 2.536 179.179 176.600 0.072 0.000 0.982 217 E CA 0.283 56.724 56.400 0.069 0.000 0.803 217 E CB -0.175 29.608 29.700 0.138 0.000 0.755 217 E HN 0.428 nan 8.360 nan 0.000 0.453 218 L N 0.195 121.438 121.223 0.034 0.000 2.043 218 L HA -0.222 4.120 4.340 0.003 0.000 0.212 218 L C 2.430 179.289 176.870 -0.019 0.000 1.075 218 L CA 0.906 55.757 54.840 0.018 0.000 0.752 218 L CB -0.307 41.761 42.059 0.015 0.000 0.891 218 L HN 0.134 nan 8.230 nan 0.000 0.432 219 V N -0.611 119.260 119.914 -0.071 0.000 2.283 219 V HA -0.232 3.890 4.120 0.003 0.000 0.243 219 V C 2.381 178.333 176.094 -0.238 0.000 1.039 219 V CA 1.660 63.829 62.300 -0.219 0.000 1.016 219 V CB -0.352 31.245 31.823 -0.376 0.000 0.650 219 V HN 0.359 nan 8.190 nan 0.000 0.449 220 K N -0.609 119.697 120.400 -0.157 0.000 2.243 220 K HA 0.127 4.449 4.320 0.003 0.000 0.201 220 K C 1.466 177.973 176.600 -0.156 0.000 1.051 220 K CA 0.766 56.933 56.287 -0.200 0.000 0.970 220 K CB 0.134 32.511 32.500 -0.206 0.000 0.755 220 K HN 0.583 nan 8.250 nan 0.000 0.465 221 G N 1.837 110.595 108.800 -0.071 0.000 2.147 221 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 221 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 221 G C -0.141 174.521 174.900 -0.395 0.000 1.005 221 G CA 0.601 45.645 45.100 -0.094 0.000 0.713 221 G HN 0.428 nan 8.290 nan 0.000 0.515 222 S N -2.068 113.507 115.700 -0.209 0.000 2.550 222 S HA 0.676 5.148 4.470 0.003 0.000 0.270 222 S C -0.336 174.205 174.600 -0.097 0.000 1.145 222 S CA -0.355 57.710 58.200 -0.224 0.000 0.852 222 S CB 2.347 65.400 63.200 -0.245 0.000 1.119 222 S HN 1.219 nan 8.310 nan 0.000 0.465 223 V N 3.729 123.586 119.914 -0.094 0.000 2.557 223 V HA -0.009 4.113 4.120 0.003 0.000 0.301 223 V C 1.358 177.260 176.094 -0.320 0.000 1.026 223 V CA -0.036 62.150 62.300 -0.189 0.000 1.137 223 V CB -0.467 31.121 31.823 -0.392 0.000 0.917 223 V HN 0.849 nan 8.190 nan 0.000 0.484 224 I N 4.259 124.603 120.570 -0.376 0.000 2.202 224 I HA -0.037 4.135 4.170 0.003 0.000 0.242 224 I C 0.839 176.483 176.117 -0.788 0.000 1.091 224 I CA 1.650 62.561 61.300 -0.647 0.000 1.368 224 I CB -0.520 36.978 38.000 -0.836 0.000 1.058 224 I HN 0.464 nan 8.210 nan 0.000 0.410 225 F N 1.467 121.314 119.950 -0.171 0.000 2.363 225 F HA 0.437 4.966 4.527 0.003 0.000 0.366 225 F C 0.718 176.398 175.800 -0.200 0.000 1.083 225 F CA -0.681 57.249 58.000 -0.116 0.000 1.176 225 F CB 0.288 39.315 39.000 0.045 0.000 1.432 225 F HN 0.000 nan 8.300 nan 0.000 0.482 226 Q N 2.395 122.088 119.800 -0.179 0.000 2.771 226 Q HA 0.428 4.770 4.340 0.003 0.000 0.239 226 Q C 0.372 176.344 176.000 -0.047 0.000 1.231 226 Q CA -0.468 55.075 55.803 -0.434 0.000 1.056 226 Q CB 0.668 29.080 28.738 -0.544 0.000 1.284 226 Q HN 0.808 nan 8.270 nan 0.000 0.558 227 G N 0.885 109.803 108.800 0.196 0.000 2.442 227 G HA2 0.082 4.044 3.960 0.003 0.000 0.249 227 G HA3 0.082 4.044 3.960 0.003 0.000 0.249 227 G C 0.669 175.703 174.900 0.224 0.000 1.263 227 G CA -0.284 44.936 45.100 0.200 0.000 0.846 227 G HN 0.573 nan 8.290 nan 0.000 0.555 228 T N 0.624 115.247 114.554 0.115 0.000 2.904 228 T HA 0.007 4.360 4.350 0.003 0.000 0.267 228 T C 0.706 175.443 174.700 0.062 0.000 1.059 228 T CA 1.551 63.705 62.100 0.089 0.000 1.137 228 T CB -0.167 68.722 68.868 0.036 0.000 0.879 228 T HN 0.829 nan 8.240 nan 0.000 0.467 229 D N -0.382 120.019 120.400 0.001 0.000 2.825 229 D HA 0.128 4.770 4.640 0.003 0.000 0.327 229 D C 0.706 176.901 176.300 -0.175 0.000 1.277 229 D CA -0.620 53.313 54.000 -0.112 0.000 0.950 229 D CB 0.187 40.831 40.800 -0.260 0.000 1.438 229 D HN 0.299 nan 8.370 nan 0.000 0.526 230 H N -0.717 118.146 119.070 -0.345 0.000 2.387 230 H HA 0.050 4.608 4.556 0.004 0.000 0.299 230 H C 1.765 177.029 175.328 -0.106 0.000 1.099 230 H CA 1.643 57.450 56.048 -0.401 0.000 1.315 230 H CB -0.378 28.850 29.762 -0.889 0.000 1.380 230 H HN 0.276 nan 8.280 nan 0.000 0.513 231 I N 0.406 120.738 120.570 -0.398 0.000 2.400 231 I HA -0.148 4.025 4.170 0.003 0.000 0.248 231 I C 1.984 178.115 176.117 0.022 0.000 1.109 231 I CA 1.315 62.508 61.300 -0.179 0.000 1.425 231 I CB -0.114 37.683 38.000 -0.338 0.000 1.094 231 I HN 0.267 nan 8.210 nan 0.000 0.425 232 D N 0.391 120.776 120.400 -0.024 0.000 2.265 232 D HA -0.264 4.378 4.640 0.003 0.000 0.208 232 D C 2.053 178.422 176.300 0.114 0.000 0.977 232 D CA 0.996 55.032 54.000 0.059 0.000 0.871 232 D CB 0.109 40.921 40.800 0.020 0.000 0.925 232 D HN 0.114 nan 8.370 nan 0.000 0.485 233 Q N -0.387 119.504 119.800 0.152 0.000 2.112 233 Q HA -0.176 4.166 4.340 0.003 0.000 0.206 233 Q C 1.849 177.969 176.000 0.200 0.000 0.987 233 Q CA 1.658 57.588 55.803 0.212 0.000 0.858 233 Q CB -0.692 28.210 28.738 0.274 0.000 0.905 233 Q HN 0.632 nan 8.270 nan 0.000 0.420 234 W N 0.241 121.571 121.300 0.049 0.000 2.388 234 W HA -0.149 4.513 4.660 0.003 0.000 0.294 234 W C 1.148 177.690 176.519 0.039 0.000 1.212 234 W CA 1.360 58.727 57.345 0.036 0.000 1.271 234 W CB -0.221 29.288 29.460 0.081 0.000 1.126 234 W HN 0.250 nan 8.180 nan 0.000 0.535 235 N N 0.887 119.600 118.700 0.021 0.000 2.166 235 N HA -0.173 4.569 4.740 0.003 0.000 0.186 235 N C 1.570 176.951 175.510 -0.216 0.000 1.019 235 N CA 1.384 54.370 53.050 -0.106 0.000 0.856 235 N CB -0.592 37.919 38.487 0.041 0.000 0.993 235 N HN 0.118 nan 8.380 nan 0.000 0.426 236 K N 0.873 121.213 120.400 -0.100 0.000 2.147 236 K HA 0.005 4.327 4.320 0.003 0.000 0.205 236 K C 2.082 178.665 176.600 -0.027 0.000 1.049 236 K CA 0.369 56.634 56.287 -0.038 0.000 0.936 236 K CB -0.484 32.072 32.500 0.093 0.000 0.722 236 K HN 0.063 nan 8.250 nan 0.000 0.446 237 V N 1.706 121.466 119.914 -0.256 0.000 2.323 237 V HA -0.196 3.926 4.120 0.003 0.000 0.244 237 V C 2.287 178.118 176.094 -0.439 0.000 1.041 237 V CA 1.234 63.237 62.300 -0.495 0.000 1.025 237 V CB -0.292 31.116 31.823 -0.692 0.000 0.656 237 V HN 0.130 nan 8.190 nan 0.000 0.451 238 I N 0.056 120.241 120.570 -0.641 0.000 2.439 238 I HA -0.141 4.031 4.170 0.003 0.000 0.251 238 I C 2.447 178.317 176.117 -0.411 0.000 1.139 238 I CA 1.251 62.247 61.300 -0.506 0.000 1.438 238 I CB -1.264 36.423 38.000 -0.522 0.000 1.085 238 I HN 0.441 nan 8.210 nan 0.000 0.427 239 E N 0.362 120.210 120.200 -0.587 0.000 2.160 239 E HA -0.235 4.117 4.350 0.003 0.000 0.195 239 E C 2.069 178.455 176.600 -0.356 0.000 0.991 239 E CA 1.207 57.155 56.400 -0.754 0.000 0.810 239 E CB 0.033 29.362 29.700 -0.618 0.000 0.742 239 E HN 0.617 nan 8.360 nan 0.000 0.466 240 Q N -0.597 119.078 119.800 -0.208 0.000 2.390 240 Q HA 0.125 4.467 4.340 0.003 0.000 0.216 240 Q C 2.082 178.022 176.000 -0.101 0.000 0.916 240 Q CA 0.351 56.070 55.803 -0.139 0.000 0.911 240 Q CB 0.438 29.125 28.738 -0.086 0.000 1.035 240 Q HN 0.238 nan 8.270 nan 0.000 0.541 241 L N -0.180 121.019 121.223 -0.040 0.000 2.477 241 L HA 0.256 4.598 4.340 0.003 0.000 0.220 241 L C 0.699 177.578 176.870 0.015 0.000 1.106 241 L CA 0.359 55.214 54.840 0.024 0.000 0.851 241 L CB 0.041 42.164 42.059 0.108 0.000 0.994 241 L HN 0.275 nan 8.230 nan 0.000 0.462 242 G N 0.339 109.123 108.800 -0.027 0.000 2.692 242 G HA2 -0.191 3.771 3.960 0.003 0.000 0.686 242 G HA3 -0.191 3.771 3.960 0.003 0.000 0.686 242 G C -0.207 174.702 174.900 0.016 0.000 1.243 242 G CA -0.755 44.365 45.100 0.033 0.000 0.782 242 G HN -0.049 nan 8.290 nan 0.000 0.625 243 T N 4.459 119.063 114.554 0.083 0.000 2.905 243 T HA 0.385 4.737 4.350 0.003 0.000 0.299 243 T C -0.813 173.943 174.700 0.093 0.000 1.024 243 T CA 0.731 62.895 62.100 0.105 0.000 1.151 243 T CB 0.705 69.648 68.868 0.125 0.000 0.987 243 T HN 0.700 nan 8.240 nan 0.000 0.535 244 P HA 0.236 nan 4.420 nan 0.000 0.279 244 P C -0.100 177.283 177.300 0.139 0.000 1.282 244 P CA -0.708 62.433 63.100 0.069 0.000 0.788 244 P CB 0.409 32.093 31.700 -0.026 0.000 1.139 245 S N -1.181 114.595 115.700 0.126 0.000 2.579 245 S HA 0.252 4.724 4.470 0.003 0.000 0.275 245 S C 1.496 176.210 174.600 0.189 0.000 1.345 245 S CA 0.035 58.322 58.200 0.144 0.000 1.031 245 S CB 0.155 63.431 63.200 0.127 0.000 0.892 245 S HN 0.575 nan 8.310 nan 0.000 0.529 246 A N 2.005 124.902 122.820 0.130 0.000 1.917 246 A HA -0.118 4.204 4.320 0.003 0.000 0.219 246 A C 2.002 179.651 177.584 0.109 0.000 1.182 246 A CA 2.031 54.132 52.037 0.107 0.000 0.633 246 A CB -1.262 17.780 19.000 0.070 0.000 0.819 246 A HN 0.930 nan 8.150 nan 0.000 0.448 247 E N -0.860 119.409 120.200 0.116 0.000 2.038 247 E HA -0.178 4.174 4.350 0.003 0.000 0.195 247 E C 1.658 178.333 176.600 0.124 0.000 1.000 247 E CA 1.456 57.918 56.400 0.103 0.000 0.803 247 E CB -0.574 29.189 29.700 0.105 0.000 0.750 247 E HN 0.667 nan 8.360 nan 0.000 0.448 248 F N 0.714 120.689 119.950 0.041 0.000 2.095 248 F HA -0.225 4.304 4.527 0.003 0.000 0.298 248 F C 2.100 177.919 175.800 0.031 0.000 1.104 248 F CA 1.658 59.684 58.000 0.043 0.000 1.232 248 F CB -0.103 38.938 39.000 0.068 0.000 0.987 248 F HN -0.023 nan 8.300 nan 0.000 0.475 249 M N -0.315 119.372 119.600 0.144 0.000 2.200 249 M HA -0.092 4.390 4.480 0.003 0.000 0.265 249 M C 2.401 178.662 176.300 -0.065 0.000 1.066 249 M CA 1.348 56.662 55.300 0.024 0.000 1.127 249 M CB -0.728 31.955 32.600 0.138 0.000 1.379 249 M HN 0.293 nan 8.290 nan 0.000 0.420 250 A N 0.438 123.244 122.820 -0.024 0.000 2.070 250 A HA 0.043 4.365 4.320 0.003 0.000 0.220 250 A C 2.197 179.740 177.584 -0.068 0.000 1.159 250 A CA 1.674 53.692 52.037 -0.032 0.000 0.656 250 A CB -0.633 18.365 19.000 -0.002 0.000 0.800 250 A HN 0.497 nan 8.150 nan 0.000 0.453 251 A N -0.834 121.915 122.820 -0.119 0.000 2.238 251 A HA 0.452 4.774 4.320 0.003 0.000 0.208 251 A C 0.835 178.319 177.584 -0.167 0.000 1.177 251 A CA -0.199 51.757 52.037 -0.135 0.000 0.804 251 A CB -0.337 18.575 19.000 -0.147 0.000 0.823 251 A HN 0.435 nan 8.150 nan 0.000 0.482 252 L N 0.206 121.313 121.223 -0.194 0.000 2.453 252 L HA 0.138 4.480 4.340 0.003 0.000 0.261 252 L C 0.510 177.327 176.870 -0.089 0.000 1.179 252 L CA -0.609 54.127 54.840 -0.174 0.000 0.813 252 L CB 0.393 42.323 42.059 -0.214 0.000 1.110 252 L HN 0.356 nan 8.230 nan 0.000 0.466 253 Q N 2.109 121.880 119.800 -0.048 0.000 2.333 253 Q HA -0.071 4.271 4.340 0.003 0.000 0.299 253 Q C -1.534 174.464 176.000 -0.004 0.000 1.067 253 Q CA -0.997 54.809 55.803 0.005 0.000 0.943 253 Q CB 0.275 29.070 28.738 0.095 0.000 1.233 253 Q HN 0.348 nan 8.270 nan 0.000 0.401 254 P HA -0.217 nan 4.420 nan 0.000 0.215 254 P C 0.997 178.295 177.300 -0.004 0.000 1.157 254 P CA 1.554 64.654 63.100 -0.000 0.000 0.874 254 P CB 0.108 31.813 31.700 0.009 0.000 0.790 255 T N -0.720 113.843 114.554 0.015 0.000 2.665 255 T HA -0.130 4.222 4.350 0.003 0.000 0.268 255 T C 1.836 176.466 174.700 -0.117 0.000 1.035 255 T CA 1.585 63.669 62.100 -0.026 0.000 1.151 255 T CB -1.120 67.763 68.868 0.025 0.000 0.862 255 T HN -0.092 nan 8.240 nan 0.000 0.438 256 V N 1.219 121.035 119.914 -0.164 0.000 2.323 256 V HA -0.098 4.024 4.120 0.003 0.000 0.244 256 V C 2.650 178.670 176.094 -0.124 0.000 1.041 256 V CA 1.563 63.724 62.300 -0.232 0.000 1.025 256 V CB -0.619 31.045 31.823 -0.265 0.000 0.656 256 V HN 0.347 nan 8.190 nan 0.000 0.451 257 R N 0.444 120.888 120.500 -0.092 0.000 2.096 257 R HA -0.216 4.126 4.340 0.003 0.000 0.240 257 R C 2.210 178.492 176.300 -0.030 0.000 1.139 257 R CA 2.159 58.218 56.100 -0.068 0.000 0.952 257 R CB -0.322 29.945 30.300 -0.055 0.000 0.854 257 R HN 0.528 nan 8.270 nan 0.000 0.436 258 N N -0.146 118.548 118.700 -0.011 0.000 2.120 258 N HA -0.203 4.539 4.740 0.003 0.000 0.188 258 N C 1.550 177.075 175.510 0.026 0.000 1.024 258 N CA 1.299 54.354 53.050 0.008 0.000 0.852 258 N CB -0.652 37.844 38.487 0.015 0.000 1.003 258 N HN 0.307 nan 8.380 nan 0.000 0.424 259 Y N 1.826 122.079 120.300 -0.078 0.000 2.114 259 Y HA -0.155 4.397 4.550 0.004 0.000 0.284 259 Y C 2.330 178.212 175.900 -0.029 0.000 1.143 259 Y CA 1.302 59.362 58.100 -0.066 0.000 1.135 259 Y CB -0.518 37.872 38.460 -0.116 0.000 0.980 259 Y HN -0.206 nan 8.280 nan 0.000 0.499 260 V N 0.637 120.536 119.914 -0.026 0.000 2.407 260 V HA -0.285 3.837 4.120 0.003 0.000 0.248 260 V C 2.055 178.161 176.094 0.019 0.000 1.055 260 V CA 2.376 64.664 62.300 -0.021 0.000 1.049 260 V CB -0.509 31.247 31.823 -0.112 0.000 0.662 260 V HN 0.458 nan 8.190 nan 0.000 0.455 261 E N -0.154 120.041 120.200 -0.009 0.000 2.216 261 E HA -0.090 4.262 4.350 0.003 0.000 0.192 261 E C 1.416 177.998 176.600 -0.030 0.000 0.988 261 E CA 0.613 57.016 56.400 0.005 0.000 0.834 261 E CB -0.056 29.646 29.700 0.004 0.000 0.772 261 E HN 0.569 nan 8.360 nan 0.000 0.479 262 N N 0.939 119.590 118.700 -0.081 0.000 2.270 262 N HA 0.026 4.768 4.740 0.003 0.000 0.198 262 N C 0.156 175.579 175.510 -0.144 0.000 1.117 262 N CA 0.069 53.060 53.050 -0.097 0.000 0.845 262 N CB 0.378 38.815 38.487 -0.082 0.000 0.980 262 N HN -0.065 nan 8.380 nan 0.000 0.486 263 R N 1.782 122.182 120.500 -0.166 0.000 2.594 263 R HA 0.217 4.559 4.340 0.003 0.000 0.272 263 R C -2.134 174.116 176.300 -0.083 0.000 1.074 263 R CA -1.086 54.933 56.100 -0.135 0.000 1.105 263 R CB -0.064 30.214 30.300 -0.037 0.000 1.008 263 R HN -0.023 nan 8.270 nan 0.000 0.472 264 P HA 0.055 nan 4.420 nan 0.000 0.267 264 P C -1.317 175.779 177.300 -0.340 0.000 1.200 264 P CA 0.069 63.026 63.100 -0.239 0.000 0.772 264 P CB 0.734 32.243 31.700 -0.319 0.000 0.855 265 A N 2.902 125.522 122.820 -0.333 0.000 2.363 265 A HA 0.446 4.768 4.320 0.003 0.000 0.270 265 A C -1.000 176.320 177.584 -0.439 0.000 1.121 265 A CA 0.001 51.891 52.037 -0.246 0.000 0.800 265 A CB -0.282 18.645 19.000 -0.122 0.000 1.052 265 A HN 0.469 nan 8.150 nan 0.000 0.493 266 Y N 2.845 123.134 120.300 -0.018 0.000 2.376 266 Y HA 0.418 4.970 4.550 0.004 0.000 0.340 266 Y C -1.467 174.422 175.900 -0.018 0.000 0.965 266 Y CA -1.827 56.256 58.100 -0.028 0.000 1.078 266 Y CB 2.029 40.458 38.460 -0.052 0.000 1.193 266 Y HN 0.580 nan 8.280 nan 0.000 0.452 267 P HA 0.089 nan 4.420 nan 0.000 0.225 267 P C 0.310 177.656 177.300 0.076 0.000 1.156 267 P CA 1.362 64.511 63.100 0.081 0.000 0.787 267 P CB 0.637 32.373 31.700 0.059 0.000 0.802 268 G N 0.331 109.176 108.800 0.076 0.000 2.712 268 G HA2 -0.137 3.825 3.960 0.003 0.000 0.686 268 G HA3 -0.137 3.825 3.960 0.003 0.000 0.686 268 G C -0.890 174.012 174.900 0.003 0.000 1.321 268 G CA -0.700 44.416 45.100 0.026 0.000 0.813 268 G HN 0.177 nan 8.290 nan 0.000 0.599 269 I N 1.479 122.015 120.570 -0.057 0.000 2.377 269 I HA 0.593 4.765 4.170 0.003 0.000 0.293 269 I C 1.137 177.208 176.117 -0.077 0.000 0.987 269 I CA -0.463 60.790 61.300 -0.078 0.000 1.185 269 I CB 1.776 39.689 38.000 -0.145 0.000 1.341 269 I HN 1.051 nan 8.210 nan 0.000 0.455 270 A N 5.052 127.873 122.820 0.001 0.000 2.540 270 A HA 0.095 4.417 4.320 0.003 0.000 0.239 270 A C 0.653 178.279 177.584 0.070 0.000 1.061 270 A CA 0.232 52.320 52.037 0.085 0.000 0.758 270 A CB -0.211 18.843 19.000 0.089 0.000 0.991 270 A HN 0.715 nan 8.150 nan 0.000 0.502 271 F N 0.668 120.673 119.950 0.092 0.000 2.333 271 F HA -0.114 4.416 4.527 0.004 0.000 0.300 271 F C 1.908 177.809 175.800 0.168 0.000 1.083 271 F CA 2.035 60.136 58.000 0.167 0.000 1.395 271 F CB -0.184 38.909 39.000 0.154 0.000 1.056 271 F HN 0.729 nan 8.300 nan 0.000 0.529 272 E N -0.496 119.849 120.200 0.240 0.000 2.274 272 E HA -0.160 4.192 4.350 0.003 0.000 0.194 272 E C 1.804 178.466 176.600 0.103 0.000 0.996 272 E CA 0.902 57.399 56.400 0.162 0.000 0.840 272 E CB -0.150 29.620 29.700 0.117 0.000 0.772 272 E HN 0.348 nan 8.360 nan 0.000 0.491 273 E N -0.033 120.198 120.200 0.051 0.000 2.127 273 E HA 0.118 4.470 4.350 0.003 0.000 0.191 273 E C 1.680 178.209 176.600 -0.118 0.000 0.964 273 E CA 0.185 56.580 56.400 -0.009 0.000 0.832 273 E CB 0.095 29.785 29.700 -0.016 0.000 0.790 273 E HN 0.133 nan 8.360 nan 0.000 0.465 274 L N -0.505 120.593 121.223 -0.207 0.000 2.046 274 L HA -0.049 4.293 4.340 0.003 0.000 0.208 274 L C 0.144 176.568 176.870 -0.743 0.000 1.077 274 L CA 0.856 55.388 54.840 -0.514 0.000 0.747 274 L CB 0.079 41.737 42.059 -0.667 0.000 0.896 274 L HN 0.106 nan 8.230 nan 0.000 0.432 275 F N -0.187 119.700 119.950 -0.104 0.000 2.550 275 F HA 0.346 4.875 4.527 0.004 0.000 0.348 275 F C -2.215 173.606 175.800 0.034 0.000 1.219 275 F CA -2.427 55.534 58.000 -0.064 0.000 1.203 275 F CB 0.304 39.379 39.000 0.125 0.000 1.436 275 F HN -0.155 nan 8.300 nan 0.000 0.541 276 P HA 0.148 nan 4.420 nan 0.000 0.276 276 P C 0.276 177.556 177.300 -0.033 0.000 1.252 276 P CA -0.190 62.871 63.100 -0.065 0.000 0.802 276 P CB 1.335 32.940 31.700 -0.159 0.000 1.035 277 D N 0.534 121.002 120.400 0.113 0.000 2.133 277 D HA -0.171 4.471 4.640 0.003 0.000 0.195 277 D C 1.726 178.152 176.300 0.211 0.000 0.997 277 D CA 1.471 55.593 54.000 0.202 0.000 0.840 277 D CB -0.548 40.360 40.800 0.180 0.000 0.947 277 D HN 0.612 nan 8.370 nan 0.000 0.452 278 W N 1.825 123.217 121.300 0.153 0.000 2.525 278 W HA 0.005 4.667 4.660 0.004 0.000 0.259 278 W C 1.642 178.200 176.519 0.065 0.000 1.253 278 W CA 0.295 57.697 57.345 0.095 0.000 1.262 278 W CB -0.968 28.521 29.460 0.048 0.000 1.122 278 W HN 0.094 nan 8.180 nan 0.000 0.607 279 I N -2.498 117.761 120.570 -0.518 0.000 3.059 279 I HA 0.189 4.361 4.170 0.003 0.000 0.270 279 I C 0.485 176.400 176.117 -0.336 0.000 1.238 279 I CA 0.138 61.121 61.300 -0.528 0.000 1.478 279 I CB -0.684 36.807 38.000 -0.848 0.000 1.097 279 I HN -0.342 nan 8.210 nan 0.000 0.455 280 F N 2.401 122.283 119.950 -0.113 0.000 2.370 280 F HA 0.517 5.046 4.527 0.003 0.000 0.324 280 F C -1.582 174.179 175.800 -0.064 0.000 1.116 280 F CA -2.118 55.832 58.000 -0.083 0.000 1.123 280 F CB -0.310 38.696 39.000 0.010 0.000 1.238 280 F HN -0.204 nan 8.300 nan 0.000 0.536 285 E N 0.260 120.488 120.200 0.046 0.000 2.431 285 E HA 0.198 4.550 4.350 0.003 0.000 0.200 285 E C 1.810 178.427 176.600 0.027 0.000 0.995 285 E CA -0.058 56.363 56.400 0.034 0.000 0.915 285 E CB 0.014 29.727 29.700 0.022 0.000 0.930 285 E HN 0.550 nan 8.360 nan 0.000 0.496 286 R N 1.253 121.772 120.500 0.032 0.000 2.148 286 R HA -0.092 4.250 4.340 0.003 0.000 0.223 286 R C 1.063 177.381 176.300 0.030 0.000 1.088 286 R CA 1.075 57.187 56.100 0.020 0.000 0.985 286 R CB 0.218 30.531 30.300 0.023 0.000 0.880 286 R HN -0.053 nan 8.270 nan 0.000 0.451 287 D N 0.506 120.957 120.400 0.086 0.000 2.269 287 D HA -0.101 4.541 4.640 0.003 0.000 0.208 287 D C 1.430 177.773 176.300 0.072 0.000 0.963 287 D CA 0.915 55.012 54.000 0.163 0.000 0.864 287 D CB 0.130 41.091 40.800 0.267 0.000 0.936 287 D HN 0.282 nan 8.370 nan 0.000 0.505 288 K N 0.327 120.747 120.400 0.034 0.000 2.026 288 K HA -0.044 4.278 4.320 0.003 0.000 0.208 288 K C 2.239 178.803 176.600 -0.060 0.000 1.048 288 K CA 0.708 56.995 56.287 -0.001 0.000 0.929 288 K CB 0.044 32.549 32.500 0.009 0.000 0.713 288 K HN 0.156 nan 8.250 nan 0.000 0.439 289 I N 1.149 121.680 120.570 -0.064 0.000 2.252 289 I HA -0.253 3.919 4.170 0.003 0.000 0.245 289 I C 2.157 178.195 176.117 -0.132 0.000 1.102 289 I CA 1.225 62.475 61.300 -0.084 0.000 1.385 289 I CB -0.115 37.847 38.000 -0.062 0.000 1.064 289 I HN 0.113 nan 8.210 nan 0.000 0.414 290 K N 0.214 120.503 120.400 -0.185 0.000 2.057 290 K HA -0.142 4.180 4.320 0.003 0.000 0.207 290 K C 2.112 178.424 176.600 -0.479 0.000 1.049 290 K CA 1.823 57.928 56.287 -0.303 0.000 0.931 290 K CB -0.272 31.920 32.500 -0.512 0.000 0.714 290 K HN 0.253 nan 8.250 nan 0.000 0.440 291 T N 0.333 114.611 114.554 -0.460 0.000 2.652 291 T HA -0.201 4.151 4.350 0.003 0.000 0.267 291 T C 2.005 176.342 174.700 -0.605 0.000 1.039 291 T CA 1.789 63.539 62.100 -0.584 0.000 1.153 291 T CB -0.366 68.272 68.868 -0.385 0.000 0.863 291 T HN 0.219 nan 8.240 nan 0.000 0.428 292 S N 0.473 115.972 115.700 -0.336 0.000 2.370 292 S HA -0.190 4.282 4.470 0.003 0.000 0.226 292 S C 2.168 176.645 174.600 -0.204 0.000 1.033 292 S CA 1.590 59.653 58.200 -0.229 0.000 1.011 292 S CB -0.314 62.807 63.200 -0.131 0.000 0.852 292 S HN 0.550 nan 8.310 nan 0.000 0.457 293 Q N 0.279 119.972 119.800 -0.178 0.000 2.046 293 Q HA 0.018 4.360 4.340 0.003 0.000 0.200 293 Q C 2.586 178.461 176.000 -0.208 0.000 0.975 293 Q CA 1.378 57.152 55.803 -0.048 0.000 0.836 293 Q CB -0.418 28.377 28.738 0.095 0.000 0.896 293 Q HN 0.661 nan 8.270 nan 0.000 0.428 294 A N 1.550 123.999 122.820 -0.618 0.000 1.892 294 A HA -0.273 4.049 4.320 0.003 0.000 0.218 294 A C 2.058 179.351 177.584 -0.485 0.000 1.188 294 A CA 1.841 53.336 52.037 -0.902 0.000 0.631 294 A CB -0.643 17.840 19.000 -0.862 0.000 0.822 294 A HN 0.278 nan 8.150 nan 0.000 0.447 295 R N -0.422 119.842 120.500 -0.394 0.000 2.096 295 R HA -0.207 4.135 4.340 0.003 0.000 0.235 295 R C 1.890 178.043 176.300 -0.246 0.000 1.127 295 R CA 2.024 57.991 56.100 -0.222 0.000 0.968 295 R CB -0.436 29.787 30.300 -0.127 0.000 0.861 295 R HN 0.610 nan 8.270 nan 0.000 0.440 296 D N -0.090 120.184 120.400 -0.210 0.000 2.097 296 D HA -0.192 4.450 4.640 0.003 0.000 0.195 296 D C 1.905 178.071 176.300 -0.224 0.000 0.989 296 D CA 1.015 54.924 54.000 -0.151 0.000 0.827 296 D CB -0.014 40.792 40.800 0.009 0.000 0.966 296 D HN 0.196 nan 8.370 nan 0.000 0.456 297 L N 0.221 121.224 121.223 -0.367 0.000 2.046 297 L HA -0.070 4.273 4.340 0.003 0.000 0.208 297 L C 2.129 178.776 176.870 -0.372 0.000 1.077 297 L CA 1.483 55.998 54.840 -0.541 0.000 0.747 297 L CB -0.624 40.973 42.059 -0.769 0.000 0.896 297 L HN 0.213 nan 8.230 nan 0.000 0.432 298 L N -0.666 120.327 121.223 -0.384 0.000 2.042 298 L HA -0.253 4.089 4.340 0.003 0.000 0.210 298 L C 2.722 179.325 176.870 -0.446 0.000 1.076 298 L CA 1.720 56.346 54.840 -0.357 0.000 0.749 298 L CB -0.743 41.040 42.059 -0.460 0.000 0.893 298 L HN 0.560 nan 8.230 nan 0.000 0.432 299 S N -0.731 114.482 115.700 -0.811 0.000 2.442 299 S HA -0.198 4.274 4.470 0.003 0.000 0.236 299 S C 1.837 176.118 174.600 -0.532 0.000 1.007 299 S CA 1.110 58.541 58.200 -1.281 0.000 0.965 299 S CB -0.192 62.351 63.200 -1.095 0.000 0.773 299 S HN 0.410 nan 8.310 nan 0.000 0.504 300 K N -0.258 119.955 120.400 -0.312 0.000 2.334 300 K HA 0.359 4.681 4.320 0.003 0.000 0.195 300 K C 2.003 178.568 176.600 -0.058 0.000 1.045 300 K CA 0.484 56.688 56.287 -0.138 0.000 1.004 300 K CB -0.029 32.416 32.500 -0.091 0.000 0.837 300 K HN 0.389 nan 8.250 nan 0.000 0.510 301 M N 0.260 119.810 119.600 -0.083 0.000 2.429 301 M HA 0.065 4.547 4.480 0.003 0.000 0.265 301 M C 0.525 176.854 176.300 0.049 0.000 1.120 301 M CA 0.816 56.109 55.300 -0.011 0.000 1.173 301 M CB 0.312 32.873 32.600 -0.066 0.000 1.343 301 M HN -0.028 nan 8.290 nan 0.000 0.464 302 L N 2.180 123.409 121.223 0.009 0.000 2.437 302 L HA 0.180 4.522 4.340 0.003 0.000 0.243 302 L C -1.020 176.046 176.870 0.327 0.000 1.346 302 L CA -0.492 54.387 54.840 0.065 0.000 1.233 302 L CB -0.549 41.620 42.059 0.184 0.000 1.436 302 L HN -0.029 nan 8.230 nan 0.000 0.416 303 V N 1.827 121.992 119.914 0.420 0.000 2.483 303 V HA 0.234 4.356 4.120 0.003 0.000 0.297 303 V C 1.113 177.419 176.094 0.354 0.000 1.027 303 V CA -0.498 61.995 62.300 0.323 0.000 0.855 303 V CB 2.257 34.182 31.823 0.169 0.000 0.995 303 V HN 0.417 nan 8.190 nan 0.000 0.424 304 I N 1.460 122.134 120.570 0.174 0.000 2.127 304 I HA -0.108 4.064 4.170 0.003 0.000 0.241 304 I C 1.217 177.231 176.117 -0.172 0.000 1.075 304 I CA 1.419 62.676 61.300 -0.073 0.000 1.334 304 I CB 0.088 37.978 38.000 -0.182 0.000 1.040 304 I HN 0.696 nan 8.210 nan 0.000 0.405 305 D N 1.443 121.672 120.400 -0.285 0.000 2.338 305 D HA 0.047 4.690 4.640 0.003 0.000 0.255 305 D C -1.737 174.593 176.300 0.050 0.000 1.237 305 D CA -2.170 51.699 54.000 -0.217 0.000 0.883 305 D CB 1.256 41.896 40.800 -0.267 0.000 1.087 305 D HN -0.048 nan 8.370 nan 0.000 0.485 306 P HA -0.082 nan 4.420 nan 0.000 0.222 306 P C 0.594 177.965 177.300 0.119 0.000 1.147 306 P CA 0.644 63.829 63.100 0.142 0.000 0.790 306 P CB 0.353 32.146 31.700 0.154 0.000 0.780 307 D N -0.458 120.014 120.400 0.121 0.000 2.218 307 D HA -0.112 4.530 4.640 0.003 0.000 0.204 307 D C 1.420 177.766 176.300 0.077 0.000 0.976 307 D CA 1.105 55.162 54.000 0.095 0.000 0.853 307 D CB -0.143 40.720 40.800 0.104 0.000 0.939 307 D HN 0.164 nan 8.370 nan 0.000 0.481 308 K N 0.075 120.519 120.400 0.072 0.000 2.358 308 K HA 0.126 4.448 4.320 0.003 0.000 0.200 308 K C 0.725 177.364 176.600 0.064 0.000 1.030 308 K CA -0.253 56.069 56.287 0.058 0.000 1.097 308 K CB 1.203 33.729 32.500 0.042 0.000 0.862 308 K HN 0.057 nan 8.250 nan 0.000 0.534 309 R N 1.465 122.017 120.500 0.087 0.000 2.410 309 R HA 0.264 4.607 4.340 0.003 0.000 0.288 309 R C 0.021 176.375 176.300 0.090 0.000 1.051 309 R CA -0.382 55.781 56.100 0.106 0.000 1.021 309 R CB 0.560 30.957 30.300 0.161 0.000 1.032 309 R HN 0.014 nan 8.270 nan 0.000 0.481 310 I N 2.833 123.448 120.570 0.074 0.000 2.872 310 I HA -0.116 4.056 4.170 0.003 0.000 0.291 310 I C 0.376 176.544 176.117 0.085 0.000 1.216 310 I CA 0.702 62.041 61.300 0.066 0.000 1.424 310 I CB 0.757 38.784 38.000 0.046 0.000 1.351 310 I HN 0.828 nan 8.210 nan 0.000 0.592 311 S N 5.001 120.750 115.700 0.081 0.000 2.707 311 S HA 0.261 4.733 4.470 0.003 0.000 0.276 311 S C 0.946 175.601 174.600 0.092 0.000 1.179 311 S CA -0.805 57.451 58.200 0.094 0.000 0.992 311 S CB 1.675 64.924 63.200 0.082 0.000 1.030 311 S HN 0.488 nan 8.310 nan 0.000 0.554 312 V N 1.196 121.176 119.914 0.109 0.000 2.307 312 V HA -0.142 3.980 4.120 0.003 0.000 0.245 312 V C 2.229 178.355 176.094 0.053 0.000 1.045 312 V CA 2.189 64.533 62.300 0.074 0.000 1.024 312 V CB -1.091 30.768 31.823 0.060 0.000 0.651 312 V HN 0.844 nan 8.190 nan 0.000 0.449 313 D N 0.167 120.602 120.400 0.059 0.000 2.116 313 D HA -0.203 4.439 4.640 0.003 0.000 0.193 313 D C 2.212 178.537 176.300 0.041 0.000 0.998 313 D CA 1.662 55.685 54.000 0.039 0.000 0.836 313 D CB -0.231 40.593 40.800 0.039 0.000 0.951 313 D HN 0.590 nan 8.370 nan 0.000 0.449 314 E N 0.418 120.651 120.200 0.055 0.000 2.106 314 E HA -0.065 4.287 4.350 0.003 0.000 0.192 314 E C 2.096 178.753 176.600 0.095 0.000 0.984 314 E CA 0.920 57.358 56.400 0.064 0.000 0.806 314 E CB -0.050 29.688 29.700 0.064 0.000 0.750 314 E HN 0.213 nan 8.360 nan 0.000 0.458 315 A N 1.070 123.943 122.820 0.088 0.000 1.930 315 A HA -0.116 4.206 4.320 0.003 0.000 0.217 315 A C 2.150 179.817 177.584 0.139 0.000 1.175 315 A CA 0.858 52.955 52.037 0.100 0.000 0.627 315 A CB -0.491 18.542 19.000 0.056 0.000 0.815 315 A HN 0.136 nan 8.150 nan 0.000 0.443 316 L N -0.973 120.314 121.223 0.107 0.000 2.141 316 L HA -0.129 4.213 4.340 0.003 0.000 0.209 316 L C 2.485 179.431 176.870 0.126 0.000 1.094 316 L CA 1.096 56.015 54.840 0.132 0.000 0.763 316 L CB -0.254 41.845 42.059 0.067 0.000 0.908 316 L HN 0.338 nan 8.230 nan 0.000 0.437 317 R N -1.778 118.769 120.500 0.080 0.000 2.313 317 R HA 0.012 4.354 4.340 0.003 0.000 0.199 317 R C 0.611 176.957 176.300 0.078 0.000 0.958 317 R CA -0.170 55.956 56.100 0.044 0.000 1.047 317 R CB -0.264 30.040 30.300 0.006 0.000 0.955 317 R HN 0.297 nan 8.270 nan 0.000 0.481 318 H N 1.942 121.043 119.070 0.053 0.000 2.897 318 H HA 0.017 4.575 4.556 0.003 0.000 0.347 318 H C -1.615 173.752 175.328 0.065 0.000 1.068 318 H CA -1.379 54.703 56.048 0.058 0.000 1.426 318 H CB 1.509 31.320 29.762 0.082 0.000 1.410 318 H HN -0.177 nan 8.280 nan 0.000 0.597 319 P HA -0.217 nan 4.420 nan 0.000 0.217 319 P C 1.182 178.563 177.300 0.134 0.000 1.151 319 P CA 1.358 64.417 63.100 -0.067 0.000 0.849 319 P CB -0.187 31.410 31.700 -0.171 0.000 0.787 320 Y N -0.353 120.109 120.300 0.270 0.000 2.293 320 Y HA -0.138 4.414 4.550 0.004 0.000 0.291 320 Y C 2.004 178.029 175.900 0.208 0.000 1.137 320 Y CA 1.317 59.542 58.100 0.209 0.000 1.202 320 Y CB -0.354 38.233 38.460 0.211 0.000 0.990 320 Y HN -0.157 nan 8.280 nan 0.000 0.537 321 I N -2.122 118.617 120.570 0.281 0.000 2.810 321 I HA -0.092 4.080 4.170 0.003 0.000 0.262 321 I C 2.252 178.496 176.117 0.212 0.000 1.131 321 I CA 1.115 62.586 61.300 0.285 0.000 1.453 321 I CB -1.491 36.715 38.000 0.344 0.000 1.161 321 I HN 0.041 nan 8.210 nan 0.000 0.444 322 T N 0.979 115.614 114.554 0.134 0.000 3.098 322 T HA -0.047 4.306 4.350 0.003 0.000 0.266 322 T C 1.896 176.565 174.700 -0.051 0.000 1.145 322 T CA 0.522 62.671 62.100 0.081 0.000 1.092 322 T CB -0.169 68.736 68.868 0.061 0.000 0.908 322 T HN 0.067 nan 8.240 nan 0.000 0.526 323 V N -0.315 119.475 119.914 -0.207 0.000 2.867 323 V HA -0.039 4.083 4.120 0.003 0.000 0.260 323 V C 1.191 176.880 176.094 -0.676 0.000 1.099 323 V CA 1.267 63.299 62.300 -0.447 0.000 1.122 323 V CB -0.451 31.030 31.823 -0.569 0.000 0.708 323 V HN 0.766 nan 8.190 nan 0.000 0.490 324 W N -1.875 119.226 121.300 -0.332 0.000 3.278 324 W HA 0.243 4.905 4.660 0.003 0.000 0.308 324 W C 0.504 176.633 176.519 -0.650 0.000 1.253 324 W CA -0.714 56.313 57.345 -0.530 0.000 1.759 324 W CB -0.054 29.014 29.460 -0.653 0.000 1.093 324 W HN 0.236 nan 8.180 nan 0.000 0.648 325 Y N 2.723 122.800 120.300 -0.371 0.000 2.393 325 Y HA 0.160 4.712 4.550 0.003 0.000 0.338 325 Y C -0.117 175.774 175.900 -0.015 0.000 1.029 325 Y CA -0.666 57.376 58.100 -0.098 0.000 1.239 325 Y CB 0.376 38.866 38.460 0.051 0.000 1.170 325 Y HN -0.218 nan 8.280 nan 0.000 0.515 326 D N 8.728 128.835 120.400 -0.487 0.000 2.454 326 D HA 0.297 4.939 4.640 0.003 0.000 0.225 326 D C -2.108 173.763 176.300 -0.716 0.000 1.081 326 D CA -2.502 51.229 54.000 -0.449 0.000 0.864 326 D CB 1.738 42.437 40.800 -0.169 0.000 1.040 326 D HN 0.368 nan 8.370 nan 0.000 0.517 327 P HA -0.021 nan 4.420 nan 0.000 0.225 327 P C 0.781 177.977 177.300 -0.173 0.000 1.148 327 P CA 0.655 63.504 63.100 -0.419 0.000 0.779 327 P CB 0.378 31.990 31.700 -0.147 0.000 0.780 328 A N -0.034 122.695 122.820 -0.151 0.000 1.975 328 A HA -0.025 4.297 4.320 0.003 0.000 0.215 328 A C 1.081 178.636 177.584 -0.049 0.000 1.170 328 A CA 0.181 52.175 52.037 -0.072 0.000 0.656 328 A CB -0.937 18.027 19.000 -0.060 0.000 0.821 328 A HN 0.320 nan 8.150 nan 0.000 0.449 329 E N 0.527 120.690 120.200 -0.062 0.000 2.392 329 E HA 0.464 4.816 4.350 0.003 0.000 0.264 329 E C 0.028 176.631 176.600 0.006 0.000 1.024 329 E CA -0.037 56.349 56.400 -0.024 0.000 0.903 329 E CB 0.587 30.277 29.700 -0.016 0.000 0.963 329 E HN 0.322 nan 8.360 nan 0.000 0.432 330 A N 3.781 126.609 122.820 0.013 0.000 2.477 330 A HA 0.071 4.393 4.320 0.003 0.000 0.246 330 A C -0.070 177.543 177.584 0.049 0.000 1.078 330 A CA -0.389 51.666 52.037 0.031 0.000 0.770 330 A CB -0.028 18.985 19.000 0.023 0.000 1.011 330 A HN 0.790 nan 8.150 nan 0.000 0.494 331 E N 1.042 121.290 120.200 0.080 0.000 2.413 331 E HA 0.304 4.656 4.350 0.003 0.000 0.263 331 E C 0.394 177.053 176.600 0.098 0.000 1.015 331 E CA 0.211 56.679 56.400 0.113 0.000 0.916 331 E CB 0.603 30.385 29.700 0.137 0.000 0.947 331 E HN 0.746 nan 8.360 nan 0.000 0.440 332 A N 5.389 128.277 122.820 0.113 0.000 2.451 332 A HA 0.200 4.522 4.320 0.003 0.000 0.266 332 A C -1.952 175.765 177.584 0.221 0.000 1.119 332 A CA -1.304 50.798 52.037 0.108 0.000 0.786 332 A CB -0.285 18.722 19.000 0.012 0.000 1.061 332 A HN 0.363 nan 8.150 nan 0.000 0.503 333 P HA 0.179 nan 4.420 nan 0.000 0.266 333 P C -2.548 174.879 177.300 0.212 0.000 1.195 333 P CA -0.855 62.337 63.100 0.155 0.000 0.768 333 P CB -0.240 31.519 31.700 0.099 0.000 0.838 334 P HA 0.137 nan 4.420 nan 0.000 0.269 334 P C -2.183 175.158 177.300 0.069 0.000 1.209 334 P CA -0.942 62.197 63.100 0.064 0.000 0.776 334 P CB -0.890 30.815 31.700 0.009 0.000 0.876 335 P HA 0.098 nan 4.420 nan 0.000 0.272 335 P C -0.406 176.905 177.300 0.018 0.000 1.223 335 P CA -0.058 63.072 63.100 0.049 0.000 0.784 335 P CB 0.646 32.364 31.700 0.030 0.000 0.923 336 Q N 1.931 121.742 119.800 0.018 0.000 2.566 336 Q HA 0.312 4.655 4.340 0.003 0.000 0.221 336 Q C -0.311 175.689 176.000 -0.001 0.000 1.195 336 Q CA -0.334 55.475 55.803 0.011 0.000 0.967 336 Q CB -0.409 28.339 28.738 0.017 0.000 1.337 336 Q HN 0.403 nan 8.270 nan 0.000 0.553 348 A N 2.339 125.133 122.820 -0.044 0.000 2.371 348 A HA 0.321 4.643 4.320 0.003 0.000 0.257 348 A C 1.792 179.453 177.584 0.130 0.000 1.089 348 A CA -0.108 51.956 52.037 0.044 0.000 0.794 348 A CB -0.227 18.775 19.000 0.004 0.000 1.029 348 A HN 0.725 nan 8.150 nan 0.000 0.488 349 I N -1.164 119.547 120.570 0.234 0.000 2.623 349 I HA -0.172 4.000 4.170 0.003 0.000 0.261 349 I C 1.097 177.316 176.117 0.170 0.000 1.204 349 I CA 1.759 63.252 61.300 0.320 0.000 1.444 349 I CB -0.264 37.861 38.000 0.209 0.000 1.094 349 I HN 0.551 nan 8.210 nan 0.000 0.451 350 E N 1.361 121.593 120.200 0.053 0.000 2.340 350 E HA -0.026 4.326 4.350 0.003 0.000 0.194 350 E C 1.835 178.419 176.600 -0.027 0.000 0.996 350 E CA 0.551 56.934 56.400 -0.029 0.000 0.869 350 E CB -0.001 29.671 29.700 -0.047 0.000 0.835 350 E HN 0.701 nan 8.360 nan 0.000 0.493 351 E N -0.094 120.081 120.200 -0.043 0.000 2.112 351 E HA -0.103 4.249 4.350 0.003 0.000 0.190 351 E C 1.730 178.234 176.600 -0.161 0.000 0.979 351 E CA 0.455 56.781 56.400 -0.123 0.000 0.814 351 E CB -0.115 29.486 29.700 -0.165 0.000 0.762 351 E HN 0.275 nan 8.360 nan 0.000 0.460 352 W N 1.900 123.159 121.300 -0.070 0.000 2.335 352 W HA -0.169 4.493 4.660 0.004 0.000 0.311 352 W C 2.339 178.917 176.519 0.097 0.000 1.213 352 W CA 0.686 58.003 57.345 -0.046 0.000 1.274 352 W CB 0.013 29.516 29.460 0.072 0.000 1.148 352 W HN -0.042 nan 8.180 nan 0.000 0.498 353 K N 0.224 120.784 120.400 0.267 0.000 2.044 353 K HA -0.284 4.038 4.320 0.003 0.000 0.210 353 K C 1.822 178.606 176.600 0.306 0.000 1.049 353 K CA 1.979 58.329 56.287 0.106 0.000 0.927 353 K CB -0.460 31.857 32.500 -0.304 0.000 0.713 353 K HN 0.269 nan 8.250 nan 0.000 0.443 354 E N 0.876 121.171 120.200 0.157 0.000 2.106 354 E HA -0.148 4.204 4.350 0.003 0.000 0.192 354 E C 2.088 178.807 176.600 0.197 0.000 0.984 354 E CA 0.596 57.086 56.400 0.151 0.000 0.806 354 E CB 0.061 29.789 29.700 0.047 0.000 0.750 354 E HN 0.204 nan 8.360 nan 0.000 0.458 355 L N 0.514 121.830 121.223 0.155 0.000 2.046 355 L HA -0.191 4.151 4.340 0.003 0.000 0.208 355 L C 2.455 179.557 176.870 0.387 0.000 1.077 355 L CA 1.025 55.970 54.840 0.176 0.000 0.747 355 L CB -0.264 41.763 42.059 -0.053 0.000 0.896 355 L HN 0.244 nan 8.230 nan 0.000 0.432 356 I N -1.853 119.027 120.570 0.516 0.000 2.286 356 I HA -0.310 3.862 4.170 0.003 0.000 0.245 356 I C 2.492 178.878 176.117 0.449 0.000 1.104 356 I CA 1.069 62.716 61.300 0.578 0.000 1.397 356 I CB -0.322 38.105 38.000 0.711 0.000 1.072 356 I HN 0.175 nan 8.210 nan 0.000 0.417 357 Y N 2.346 122.806 120.300 0.268 0.000 2.165 357 Y HA -0.278 4.274 4.550 0.003 0.000 0.286 357 Y C 2.479 178.324 175.900 -0.091 0.000 1.155 357 Y CA 1.650 59.629 58.100 -0.202 0.000 1.164 357 Y CB -0.112 38.154 38.460 -0.324 0.000 0.978 357 Y HN -0.039 nan 8.280 nan 0.000 0.513 358 K N 0.098 120.520 120.400 0.036 0.000 2.097 358 K HA -0.155 4.167 4.320 0.003 0.000 0.206 358 K C 1.852 178.427 176.600 -0.042 0.000 1.049 358 K CA 1.369 57.638 56.287 -0.030 0.000 0.933 358 K CB -0.247 32.294 32.500 0.068 0.000 0.717 358 K HN 0.425 nan 8.250 nan 0.000 0.442 359 E N 0.695 120.917 120.200 0.036 0.000 2.106 359 E HA -0.095 4.257 4.350 0.003 0.000 0.192 359 E C 2.232 178.816 176.600 -0.026 0.000 0.984 359 E CA 0.641 57.053 56.400 0.021 0.000 0.806 359 E CB -0.264 29.468 29.700 0.053 0.000 0.750 359 E HN 0.010 nan 8.360 nan 0.000 0.458 360 V N 1.202 121.081 119.914 -0.058 0.000 2.307 360 V HA -0.191 3.932 4.120 0.003 0.000 0.245 360 V C 1.479 177.482 176.094 -0.151 0.000 1.045 360 V CA 1.140 63.389 62.300 -0.085 0.000 1.024 360 V CB -0.273 31.486 31.823 -0.107 0.000 0.651 360 V HN 0.192 nan 8.190 nan 0.000 0.449 361 M N 0.000 119.413 119.600 -0.312 0.000 2.572 361 M HA 0.000 4.482 4.480 0.003 0.000 0.227 361 M CA 0.000 55.137 55.300 -0.271 0.000 0.988 361 M CB 0.000 32.315 32.600 -0.475 0.000 1.302 361 M HN 0.000 nan 8.290 nan 0.000 0.411