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 3nxd_1_E DATA FIRST_RESID 25 DATA SEQUENCE EVLEVKTGVD SITEVECFLT PEMGDPDEHL RGFSKSISIS DTFESDSPNR DATA SEQUENCE DMLPCYSVAR IPLPNLNXXX XXXXILMWEA VTLKTEVIGV TSLMNVHSNG DATA SEQUENCE QATHDNGAGK PVQGTSFHFF SVGGEALELQ GVLFNYRTKY PDGTIFPKNA DATA SEQUENCE TVQSQVMNTE HKAYLDKNKA YPVECWVPDP TRNENTRYFG TLTGGENVPP DATA SEQUENCE VLHITNTATT VLLDEFGVGP LCKGDNLYLS AVDVCGMFTN RSGSQQWRGL DATA SEQUENCE SRYFKVQLRK RRVKN 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.577 176.600 -0.038 0.000 1.382 25 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 25 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 26 V N 5.785 125.675 119.914 -0.041 0.000 2.406 26 V HA 0.293 4.412 4.120 -0.001 0.000 0.272 26 V C 0.486 176.566 176.094 -0.024 0.000 1.043 26 V CA -0.374 61.910 62.300 -0.028 0.000 0.915 26 V CB 0.686 32.497 31.823 -0.020 0.000 0.988 26 V HN 0.578 nan 8.190 nan 0.000 0.466 27 L N 3.243 124.453 121.223 -0.022 0.000 2.884 27 L HA 0.561 4.900 4.340 -0.001 0.000 0.199 27 L C 0.846 177.708 176.870 -0.013 0.000 1.828 27 L CA -0.365 54.464 54.840 -0.019 0.000 2.124 27 L CB 0.146 42.191 42.059 -0.024 0.000 2.736 27 L HN 0.754 nan 8.230 nan 0.000 0.592 28 E N 0.708 120.899 120.200 -0.015 0.000 2.373 28 E HA 0.176 4.526 4.350 -0.001 0.000 0.263 28 E C -0.770 175.821 176.600 -0.015 0.000 1.073 28 E CA -0.389 56.005 56.400 -0.010 0.000 0.894 28 E CB 1.080 30.774 29.700 -0.010 0.000 1.008 28 E HN 0.120 nan 8.360 nan 0.000 0.420 29 V N 2.306 122.217 119.914 -0.006 0.000 2.614 29 V HA 0.072 4.192 4.120 -0.001 0.000 0.291 29 V C 0.492 176.576 176.094 -0.017 0.000 1.049 29 V CA -0.377 61.919 62.300 -0.008 0.000 1.038 29 V CB 0.655 32.486 31.823 0.012 0.000 0.980 29 V HN 0.570 nan 8.190 nan 0.000 0.481 30 K N 2.964 123.344 120.400 -0.034 0.000 2.298 30 K HA 0.414 4.733 4.320 -0.001 0.000 0.280 30 K C 0.390 176.983 176.600 -0.012 0.000 1.032 30 K CA -0.030 56.235 56.287 -0.037 0.000 0.958 30 K CB 0.886 33.343 32.500 -0.073 0.000 0.978 30 K HN 0.968 nan 8.250 nan 0.000 0.472 31 T N -0.917 113.634 114.554 -0.005 0.000 2.919 31 T HA 0.870 5.219 4.350 -0.001 0.000 0.282 31 T C 0.354 175.060 174.700 0.010 0.000 1.020 31 T CA -0.344 61.761 62.100 0.008 0.000 0.994 31 T CB 1.591 70.465 68.868 0.009 0.000 1.180 31 T HN 0.746 nan 8.240 nan 0.000 0.566 32 G N -0.800 108.011 108.800 0.018 0.000 2.541 32 G HA2 0.002 3.961 3.960 -0.001 0.000 0.686 32 G HA3 0.002 3.961 3.960 -0.001 0.000 0.686 32 G C 0.334 175.253 174.900 0.032 0.000 1.286 32 G CA -0.339 44.773 45.100 0.020 0.000 0.894 32 G HN 1.113 nan 8.290 nan 0.000 0.575 33 V N 0.724 120.657 119.914 0.032 0.000 2.295 33 V HA -0.104 4.015 4.120 -0.001 0.000 0.246 33 V C 2.558 178.687 176.094 0.058 0.000 1.049 33 V CA 2.950 65.274 62.300 0.039 0.000 1.024 33 V CB -0.579 31.262 31.823 0.031 0.000 0.648 33 V HN 0.958 nan 8.190 nan 0.000 0.447 34 D N 0.207 120.642 120.400 0.059 0.000 2.349 34 D HA -0.065 4.574 4.640 -0.001 0.000 0.224 34 D C 1.846 178.223 176.300 0.127 0.000 1.029 34 D CA 0.991 55.044 54.000 0.088 0.000 0.879 34 D CB -0.295 40.546 40.800 0.068 0.000 0.906 34 D HN 0.582 nan 8.370 nan 0.000 0.528 35 S N -0.597 115.161 115.700 0.098 0.000 2.603 35 S HA 0.128 4.598 4.470 -0.001 0.000 0.220 35 S C 0.572 175.307 174.600 0.226 0.000 0.967 35 S CA -0.419 57.834 58.200 0.087 0.000 0.920 35 S CB -0.373 62.844 63.200 0.029 0.000 0.773 35 S HN 0.127 nan 8.310 nan 0.000 0.529 36 I N 0.458 121.188 120.570 0.267 0.000 2.646 36 I HA 0.573 4.742 4.170 -0.001 0.000 0.299 36 I C 0.018 176.257 176.117 0.203 0.000 1.036 36 I CA -0.146 61.325 61.300 0.286 0.000 1.074 36 I CB 2.442 40.526 38.000 0.141 0.000 1.258 36 I HN -0.002 nan 8.210 nan 0.000 0.430 37 T N 3.469 118.023 114.554 0.000 0.000 2.883 37 T HA 0.506 4.855 4.350 -0.001 0.000 0.296 37 T C -1.682 172.886 174.700 -0.219 0.000 1.117 37 T CA -0.557 61.391 62.100 -0.253 0.000 1.006 37 T CB 1.568 69.996 68.868 -0.734 0.000 1.191 37 T HN 0.681 nan 8.240 nan 0.000 0.508 38 E N 1.663 121.746 120.200 -0.195 0.000 2.272 38 E HA 0.642 4.991 4.350 -0.001 0.000 0.269 38 E C -1.725 174.780 176.600 -0.158 0.000 0.877 38 E CA -0.710 55.608 56.400 -0.137 0.000 0.755 38 E CB 1.870 31.529 29.700 -0.069 0.000 1.192 38 E HN 0.373 nan 8.360 nan 0.000 0.422 39 V N 3.783 123.609 119.914 -0.146 0.000 2.448 39 V HA 0.409 4.528 4.120 -0.001 0.000 0.295 39 V C -0.561 175.461 176.094 -0.119 0.000 1.025 39 V CA -0.549 61.663 62.300 -0.147 0.000 0.859 39 V CB 1.621 33.340 31.823 -0.174 0.000 0.988 39 V HN 0.725 nan 8.190 nan 0.000 0.431 40 E N 3.870 124.008 120.200 -0.103 0.000 2.263 40 E HA 0.716 5.066 4.350 -0.001 0.000 0.268 40 E C -1.107 175.452 176.600 -0.068 0.000 0.884 40 E CA -0.376 55.971 56.400 -0.089 0.000 0.766 40 E CB 1.964 31.672 29.700 0.014 0.000 1.196 40 E HN 0.995 nan 8.360 nan 0.000 0.416 41 C N 1.640 120.889 119.300 -0.086 0.000 3.259 41 C HA 0.810 5.269 4.460 -0.001 0.000 0.344 41 C C -1.737 173.310 174.990 0.095 0.000 1.401 41 C CA -1.179 57.801 59.018 -0.063 0.000 1.219 41 C CB 0.114 27.732 27.740 -0.204 0.000 1.521 41 C HN 0.707 nan 8.230 nan 0.000 0.455 42 F N -0.179 119.827 119.950 0.092 0.000 2.563 42 F HA 0.903 5.430 4.527 -0.001 0.000 0.316 42 F C -1.342 174.532 175.800 0.123 0.000 1.076 42 F CA -1.404 56.691 58.000 0.158 0.000 0.921 42 F CB 0.880 39.975 39.000 0.158 0.000 1.209 42 F HN 0.484 nan 8.300 nan 0.000 0.462 43 L N 2.808 124.236 121.223 0.341 0.000 2.305 43 L HA 0.501 4.841 4.340 -0.001 0.000 0.284 43 L C 0.268 177.323 176.870 0.308 0.000 1.013 43 L CA -0.361 54.614 54.840 0.224 0.000 0.819 43 L CB 1.841 44.024 42.059 0.208 0.000 1.227 43 L HN 0.927 nan 8.230 nan 0.000 0.417 44 T N 1.664 116.381 114.554 0.272 0.000 2.913 44 T HA 0.516 4.866 4.350 -0.001 0.000 0.297 44 T C -2.403 172.396 174.700 0.164 0.000 1.029 44 T CA -1.511 60.730 62.100 0.234 0.000 1.104 44 T CB 0.870 69.870 68.868 0.220 0.000 0.964 44 T HN 0.329 nan 8.240 nan 0.000 0.532 45 P HA 0.315 nan 4.420 nan 0.000 0.277 45 P C -0.685 176.670 177.300 0.090 0.000 1.240 45 P CA -0.389 62.770 63.100 0.099 0.000 0.798 45 P CB 0.649 32.386 31.700 0.062 0.000 0.979 46 E N 2.810 123.060 120.200 0.083 0.000 2.683 46 E HA 0.210 4.560 4.350 -0.001 0.000 0.224 46 E C 0.508 177.149 176.600 0.069 0.000 1.046 46 E CA -0.500 55.950 56.400 0.085 0.000 0.811 46 E CB 0.930 30.689 29.700 0.098 0.000 1.296 46 E HN 0.367 nan 8.360 nan 0.000 0.421 47 M N -0.506 119.140 119.600 0.078 0.000 2.541 47 M HA 0.169 4.648 4.480 -0.001 0.000 0.252 47 M C 1.188 177.567 176.300 0.132 0.000 1.125 47 M CA 0.652 56.004 55.300 0.087 0.000 1.091 47 M CB 0.261 32.928 32.600 0.112 0.000 1.420 47 M HN 0.592 nan 8.290 nan 0.000 0.486 48 G N -0.227 108.650 108.800 0.128 0.000 3.134 48 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.195 48 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.195 48 G C -0.387 174.588 174.900 0.126 0.000 1.054 48 G CA -0.245 44.934 45.100 0.132 0.000 0.828 48 G HN 0.328 nan 8.290 nan 0.000 0.462 49 D N 0.834 121.323 120.400 0.148 0.000 2.904 49 D HA -0.125 4.514 4.640 -0.001 0.000 0.231 49 D C -0.818 175.546 176.300 0.107 0.000 1.185 49 D CA 1.136 55.217 54.000 0.135 0.000 0.783 49 D CB -0.479 40.385 40.800 0.106 0.000 0.961 49 D HN 0.471 nan 8.370 nan 0.000 0.409 50 P HA -0.121 nan 4.420 nan 0.000 0.221 50 P C 0.329 177.664 177.300 0.058 0.000 1.150 50 P CA 1.470 64.621 63.100 0.084 0.000 0.800 50 P CB 0.416 32.170 31.700 0.090 0.000 0.787 51 D N -1.943 118.488 120.400 0.052 0.000 2.752 51 D HA 0.014 4.653 4.640 -0.001 0.000 0.313 51 D C 0.855 177.140 176.300 -0.025 0.000 1.225 51 D CA -0.669 53.342 54.000 0.018 0.000 0.976 51 D CB -0.055 40.767 40.800 0.036 0.000 1.443 51 D HN -0.160 nan 8.370 nan 0.000 0.515 52 E N -0.499 119.619 120.200 -0.137 0.000 2.516 52 E HA -0.168 4.182 4.350 -0.001 0.000 0.199 52 E C 0.098 176.508 176.600 -0.317 0.000 1.069 52 E CA 0.961 57.218 56.400 -0.238 0.000 0.876 52 E CB -0.407 29.102 29.700 -0.320 0.000 0.843 52 E HN 0.535 nan 8.360 nan 0.000 0.530 53 H N -0.096 118.981 119.070 0.012 0.000 2.827 53 H HA 0.318 4.874 4.556 -0.001 0.000 0.269 53 H C 0.870 176.196 175.328 -0.003 0.000 1.031 53 H CA 0.006 56.052 56.048 -0.003 0.000 1.202 53 H CB 0.820 30.562 29.762 -0.033 0.000 1.511 53 H HN 0.105 nan 8.280 nan 0.000 0.517 54 L N 1.477 122.768 121.223 0.113 0.000 3.218 54 L HA 0.229 4.569 4.340 -0.001 0.000 0.279 54 L C 0.532 177.574 176.870 0.287 0.000 1.287 54 L CA -0.426 54.495 54.840 0.136 0.000 1.024 54 L CB 0.566 42.646 42.059 0.034 0.000 1.409 54 L HN -0.141 nan 8.230 nan 0.000 0.580 55 R N 0.867 121.498 120.500 0.219 0.000 2.538 55 R HA 0.283 4.623 4.340 -0.001 0.000 0.282 55 R C 1.261 177.698 176.300 0.228 0.000 1.009 55 R CA 1.469 57.682 56.100 0.189 0.000 1.063 55 R CB 0.248 30.623 30.300 0.125 0.000 0.945 55 R HN 0.383 nan 8.270 nan 0.000 0.414 56 G N 2.623 111.510 108.800 0.145 0.000 2.213 56 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.236 56 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.236 56 G C -0.200 174.624 174.900 -0.127 0.000 0.991 56 G CA -0.020 45.074 45.100 -0.009 0.000 0.629 56 G HN 0.484 nan 8.290 nan 0.000 0.517 57 F N 1.668 121.671 119.950 0.089 0.000 2.507 57 F HA 0.701 5.227 4.527 -0.001 0.000 0.327 57 F C 0.967 176.856 175.800 0.148 0.000 1.068 57 F CA -0.240 57.833 58.000 0.123 0.000 0.965 57 F CB 1.984 41.043 39.000 0.100 0.000 1.192 57 F HN 0.239 nan 8.300 nan 0.000 0.476 58 S N 1.140 117.077 115.700 0.394 0.000 2.693 58 S HA 0.397 4.866 4.470 -0.001 0.000 0.276 58 S C -0.343 174.414 174.600 0.262 0.000 1.192 58 S CA -0.992 57.404 58.200 0.326 0.000 0.994 58 S CB 1.250 64.720 63.200 0.449 0.000 1.012 58 S HN 0.662 nan 8.310 nan 0.000 0.550 59 K N 0.894 121.409 120.400 0.192 0.000 2.319 59 K HA 0.135 4.454 4.320 -0.001 0.000 0.265 59 K C 0.274 176.934 176.600 0.101 0.000 1.000 59 K CA -0.069 56.294 56.287 0.127 0.000 0.943 59 K CB 0.264 32.822 32.500 0.097 0.000 0.950 59 K HN 0.876 nan 8.250 nan 0.000 0.485 60 S N 2.802 118.536 115.700 0.056 0.000 2.573 60 S HA -0.022 4.448 4.470 -0.001 0.000 0.297 60 S C 0.320 174.913 174.600 -0.012 0.000 1.280 60 S CA -0.251 57.953 58.200 0.007 0.000 1.061 60 S CB -0.133 63.063 63.200 -0.007 0.000 0.812 60 S HN 0.420 nan 8.310 nan 0.000 0.500 61 I N 3.351 123.880 120.570 -0.069 0.000 2.352 61 I HA 0.255 4.425 4.170 -0.001 0.000 0.290 61 I C 0.776 176.856 176.117 -0.063 0.000 1.036 61 I CA -0.169 61.085 61.300 -0.078 0.000 1.336 61 I CB 0.966 38.852 38.000 -0.189 0.000 1.407 61 I HN 0.871 nan 8.210 nan 0.000 0.497 62 S N 6.631 122.311 115.700 -0.035 0.000 2.704 62 S HA 0.802 5.271 4.470 -0.001 0.000 0.305 62 S C -0.567 174.016 174.600 -0.028 0.000 1.107 62 S CA -0.860 57.321 58.200 -0.032 0.000 0.993 62 S CB 1.974 65.161 63.200 -0.022 0.000 1.110 62 S HN 0.423 nan 8.310 nan 0.000 0.534 63 I N 2.096 122.652 120.570 -0.023 0.000 2.447 63 I HA 0.330 4.499 4.170 -0.001 0.000 0.287 63 I C 0.349 176.464 176.117 -0.003 0.000 1.023 63 I CA -0.627 60.666 61.300 -0.011 0.000 1.083 63 I CB 2.182 40.179 38.000 -0.006 0.000 1.245 63 I HN 0.863 nan 8.210 nan 0.000 0.434 64 S N 2.782 118.483 115.700 0.002 0.000 2.579 64 S HA 0.112 4.582 4.470 -0.001 0.000 0.275 64 S C 0.559 175.175 174.600 0.027 0.000 1.345 64 S CA -0.388 57.815 58.200 0.005 0.000 1.031 64 S CB 1.127 64.324 63.200 -0.005 0.000 0.892 64 S HN 0.570 nan 8.310 nan 0.000 0.529 65 D N 1.005 121.415 120.400 0.017 0.000 2.183 65 D HA 0.079 4.718 4.640 -0.001 0.000 0.203 65 D C 1.074 177.394 176.300 0.033 0.000 0.969 65 D CA 1.660 55.671 54.000 0.018 0.000 0.842 65 D CB -0.175 40.627 40.800 0.003 0.000 0.957 65 D HN 0.861 nan 8.370 nan 0.000 0.484 66 T N -3.763 110.824 114.554 0.053 0.000 2.865 66 T HA 0.280 4.630 4.350 -0.001 0.000 0.294 66 T C 0.690 175.511 174.700 0.203 0.000 1.119 66 T CA -0.772 61.380 62.100 0.085 0.000 1.007 66 T CB 0.781 69.670 68.868 0.035 0.000 1.225 66 T HN -0.298 nan 8.240 nan 0.000 0.515 67 F N 0.773 120.698 119.950 -0.042 0.000 2.126 67 F HA 0.044 4.570 4.527 -0.000 0.000 0.299 67 F C 2.538 178.267 175.800 -0.119 0.000 1.096 67 F CA 1.608 59.569 58.000 -0.065 0.000 1.255 67 F CB -0.638 38.322 39.000 -0.067 0.000 0.997 67 F HN 0.877 nan 8.300 nan 0.000 0.479 68 E N -0.146 120.102 120.200 0.080 0.000 2.153 68 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 68 E C 1.908 178.472 176.600 -0.061 0.000 0.988 68 E CA 1.344 57.722 56.400 -0.036 0.000 0.811 68 E CB -0.041 29.644 29.700 -0.026 0.000 0.746 68 E HN 0.364 nan 8.360 nan 0.000 0.466 69 S N -0.061 115.621 115.700 -0.029 0.000 2.575 69 S HA -0.017 4.452 4.470 -0.001 0.000 0.215 69 S C 0.338 174.894 174.600 -0.074 0.000 0.966 69 S CA -0.240 57.932 58.200 -0.047 0.000 0.911 69 S CB 0.139 63.325 63.200 -0.023 0.000 0.780 69 S HN 0.086 nan 8.310 nan 0.000 0.514 70 D N 2.578 122.919 120.400 -0.098 0.000 2.389 70 D HA 0.229 4.868 4.640 -0.001 0.000 0.263 70 D C -0.616 175.552 176.300 -0.220 0.000 1.255 70 D CA 0.561 54.470 54.000 -0.152 0.000 0.914 70 D CB 0.379 41.056 40.800 -0.205 0.000 1.116 70 D HN 0.201 nan 8.370 nan 0.000 0.502 71 S N 4.909 120.498 115.700 -0.185 0.000 2.317 71 S HA 0.301 4.770 4.470 -0.001 0.000 0.144 71 S C -2.684 171.820 174.600 -0.160 0.000 1.660 71 S CA -1.154 56.927 58.200 -0.200 0.000 1.273 71 S CB 0.408 63.526 63.200 -0.138 0.000 1.330 71 S HN 0.326 nan 8.310 nan 0.000 0.395 72 P HA 0.167 nan 4.420 nan 0.000 0.268 72 P C -0.209 177.063 177.300 -0.046 0.000 1.204 72 P CA -0.244 62.798 63.100 -0.097 0.000 0.768 72 P CB 0.292 31.938 31.700 -0.090 0.000 0.842 73 N N 1.647 120.345 118.700 -0.004 0.000 2.479 73 N HA -0.007 4.732 4.740 -0.001 0.000 0.257 73 N C 1.518 177.060 175.510 0.053 0.000 1.232 73 N CA -0.118 52.945 53.050 0.021 0.000 0.920 73 N CB 0.412 38.917 38.487 0.030 0.000 1.105 73 N HN 0.316 nan 8.380 nan 0.000 0.444 74 R N 1.175 121.711 120.500 0.060 0.000 2.096 74 R HA -0.181 4.159 4.340 -0.001 0.000 0.240 74 R C 0.355 176.712 176.300 0.094 0.000 1.139 74 R CA 2.111 58.261 56.100 0.083 0.000 0.952 74 R CB -0.191 30.155 30.300 0.077 0.000 0.854 74 R HN 0.782 nan 8.270 nan 0.000 0.436 75 D N -0.650 119.803 120.400 0.088 0.000 2.363 75 D HA -0.138 4.502 4.640 -0.001 0.000 0.226 75 D C 1.489 177.870 176.300 0.134 0.000 1.020 75 D CA 0.512 54.574 54.000 0.104 0.000 0.892 75 D CB -0.092 40.762 40.800 0.091 0.000 0.900 75 D HN 0.311 nan 8.370 nan 0.000 0.531 76 M N -0.181 119.500 119.600 0.136 0.000 2.371 76 M HA 0.224 4.703 4.480 -0.001 0.000 0.246 76 M C -0.505 175.936 176.300 0.236 0.000 1.103 76 M CA 0.026 55.437 55.300 0.184 0.000 1.010 76 M CB 0.448 33.127 32.600 0.132 0.000 1.457 76 M HN -0.096 nan 8.290 nan 0.000 0.486 77 L N 2.220 123.541 121.223 0.164 0.000 2.295 77 L HA 0.469 4.808 4.340 -0.001 0.000 0.281 77 L C -2.363 174.541 176.870 0.056 0.000 1.018 77 L CA -2.051 52.859 54.840 0.117 0.000 0.841 77 L CB 0.959 43.100 42.059 0.136 0.000 1.218 77 L HN -0.095 nan 8.230 nan 0.000 0.424 78 P HA 0.076 nan 4.420 nan 0.000 0.268 78 P C -0.759 176.518 177.300 -0.039 0.000 1.205 78 P CA -0.234 62.807 63.100 -0.099 0.000 0.771 78 P CB 0.694 32.200 31.700 -0.324 0.000 0.858 79 C N 2.074 121.390 119.300 0.027 0.000 2.719 79 C HA 0.421 4.881 4.460 -0.001 0.000 0.327 79 C C -0.142 174.921 174.990 0.122 0.000 1.238 79 C CA -0.468 58.625 59.018 0.124 0.000 1.727 79 C CB 0.509 28.349 27.740 0.167 0.000 2.256 79 C HN 0.496 nan 8.230 nan 0.000 0.489 80 Y N 1.271 121.644 120.300 0.122 0.000 2.497 80 Y HA 0.207 4.757 4.550 -0.001 0.000 0.334 80 Y C 1.119 177.099 175.900 0.134 0.000 1.199 80 Y CA 1.004 59.179 58.100 0.126 0.000 1.425 80 Y CB 0.518 39.022 38.460 0.073 0.000 1.291 80 Y HN 0.609 nan 8.280 nan 0.000 0.562 81 S N 2.080 117.952 115.700 0.286 0.000 2.578 81 S HA 0.641 5.110 4.470 -0.001 0.000 0.283 81 S C -0.958 173.767 174.600 0.209 0.000 1.195 81 S CA -0.771 57.559 58.200 0.217 0.000 1.050 81 S CB 1.650 64.962 63.200 0.187 0.000 1.012 81 S HN 0.467 nan 8.310 nan 0.000 0.511 82 V N 1.433 121.423 119.914 0.128 0.000 2.932 82 V HA 0.860 4.979 4.120 -0.001 0.000 0.307 82 V C -1.485 174.604 176.094 -0.009 0.000 1.147 82 V CA -0.531 61.815 62.300 0.076 0.000 0.951 82 V CB 1.841 33.723 31.823 0.098 0.000 1.031 82 V HN 1.039 nan 8.190 nan 0.000 0.426 83 A N 6.058 128.821 122.820 -0.095 0.000 2.359 83 A HA 0.816 5.135 4.320 -0.001 0.000 0.303 83 A C -0.605 176.814 177.584 -0.274 0.000 1.066 83 A CA -0.776 51.155 52.037 -0.176 0.000 0.730 83 A CB 1.335 20.197 19.000 -0.229 0.000 1.211 83 A HN 0.941 nan 8.150 nan 0.000 0.439 84 R N 3.061 123.357 120.500 -0.340 0.000 2.229 84 R HA 0.607 4.947 4.340 -0.001 0.000 0.328 84 R C -1.409 174.650 176.300 -0.401 0.000 1.009 84 R CA -0.285 55.455 56.100 -0.599 0.000 0.864 84 R CB 0.343 30.257 30.300 -0.644 0.000 1.085 84 R HN 0.676 nan 8.270 nan 0.000 0.453 85 I N 7.493 127.830 120.570 -0.387 0.000 2.382 85 I HA 0.327 4.496 4.170 -0.001 0.000 0.286 85 I C -2.153 173.830 176.117 -0.223 0.000 1.002 85 I CA -2.710 58.430 61.300 -0.267 0.000 1.135 85 I CB 2.103 39.955 38.000 -0.247 0.000 1.288 85 I HN 0.442 nan 8.210 nan 0.000 0.448 86 P HA 0.270 nan 4.420 nan 0.000 0.271 86 P C -0.836 176.389 177.300 -0.126 0.000 1.216 86 P CA -0.001 63.026 63.100 -0.121 0.000 0.776 86 P CB 0.669 32.315 31.700 -0.091 0.000 0.881 87 L N 4.377 125.542 121.223 -0.097 0.000 2.313 87 L HA 0.563 4.903 4.340 -0.001 0.000 0.268 87 L C -2.140 174.726 176.870 -0.007 0.000 1.010 87 L CA -2.736 52.001 54.840 -0.172 0.000 0.814 87 L CB 0.996 42.869 42.059 -0.310 0.000 1.304 87 L HN 0.157 nan 8.230 nan 0.000 0.441 88 P HA -0.024 nan 4.420 nan 0.000 0.262 88 P C -0.848 176.663 177.300 0.352 0.000 1.182 88 P CA 0.037 63.259 63.100 0.204 0.000 0.761 88 P CB 0.204 32.074 31.700 0.283 0.000 0.795 89 N N 2.404 121.215 118.700 0.184 0.000 2.458 89 N HA -0.005 4.735 4.740 -0.001 0.000 0.258 89 N C 0.566 176.139 175.510 0.105 0.000 1.219 89 N CA 0.411 53.539 53.050 0.131 0.000 0.902 89 N CB 0.206 38.734 38.487 0.068 0.000 1.076 89 N HN 0.340 nan 8.380 nan 0.000 0.455 90 L N 1.511 122.757 121.223 0.040 0.000 2.547 90 L HA 0.296 4.635 4.340 -0.001 0.000 0.218 90 L C 0.394 177.229 176.870 -0.057 0.000 1.048 90 L CA 0.097 54.898 54.840 -0.065 0.000 0.859 90 L CB -0.084 41.850 42.059 -0.208 0.000 1.128 90 L HN 0.551 nan 8.230 nan 0.000 0.483 100 L N 6.358 127.518 121.223 -0.105 0.000 2.325 100 L HA 0.673 5.013 4.340 -0.001 0.000 0.278 100 L C -0.757 176.006 176.870 -0.178 0.000 1.023 100 L CA -0.608 54.136 54.840 -0.161 0.000 0.811 100 L CB 1.788 43.713 42.059 -0.224 0.000 1.249 100 L HN 0.491 nan 8.230 nan 0.000 0.431 101 M N 1.046 120.535 119.600 -0.185 0.000 2.518 101 M HA 0.338 4.817 4.480 -0.001 0.000 0.300 101 M C -1.464 174.740 176.300 -0.160 0.000 1.175 101 M CA -0.407 54.815 55.300 -0.130 0.000 0.890 101 M CB 2.605 35.190 32.600 -0.024 0.000 1.710 101 M HN 0.384 nan 8.290 nan 0.000 0.453 102 W N 1.797 123.103 121.300 0.010 0.000 2.253 102 W HA 0.233 4.893 4.660 -0.001 0.000 0.322 102 W C 0.375 176.907 176.519 0.021 0.000 1.342 102 W CA 0.119 57.471 57.345 0.013 0.000 1.218 102 W CB 0.353 29.818 29.460 0.008 0.000 1.205 102 W HN 0.486 nan 8.180 nan 0.000 0.551 103 E N 2.830 123.208 120.200 0.298 0.000 2.145 103 E HA 0.529 4.878 4.350 -0.001 0.000 0.270 103 E C -0.732 175.977 176.600 0.183 0.000 0.906 103 E CA -0.775 55.737 56.400 0.186 0.000 0.761 103 E CB 1.008 30.782 29.700 0.123 0.000 1.116 103 E HN 0.489 nan 8.360 nan 0.000 0.408 104 A N 4.016 126.924 122.820 0.145 0.000 2.404 104 A HA 0.275 4.594 4.320 -0.001 0.000 0.273 104 A C 0.518 178.166 177.584 0.106 0.000 1.144 104 A CA -0.354 51.752 52.037 0.115 0.000 0.806 104 A CB 0.772 19.836 19.000 0.106 0.000 1.080 104 A HN 0.563 nan 8.150 nan 0.000 0.509 105 V N 2.152 122.121 119.914 0.091 0.000 2.806 105 V HA 0.121 4.240 4.120 -0.001 0.000 0.239 105 V C 1.218 177.354 176.094 0.069 0.000 1.113 105 V CA 1.709 64.058 62.300 0.081 0.000 1.137 105 V CB -0.135 31.733 31.823 0.075 0.000 0.865 105 V HN 1.009 nan 8.190 nan 0.000 0.482 106 T N -0.870 113.717 114.554 0.056 0.000 2.906 106 T HA 0.746 5.095 4.350 -0.001 0.000 0.295 106 T C -1.423 173.295 174.700 0.029 0.000 1.075 106 T CA -0.563 61.560 62.100 0.038 0.000 1.005 106 T CB 2.503 71.384 68.868 0.021 0.000 1.136 106 T HN 0.107 nan 8.240 nan 0.000 0.498 107 L N 0.846 122.072 121.223 0.005 0.000 2.436 107 L HA 0.695 5.035 4.340 -0.001 0.000 0.268 107 L C -1.117 175.697 176.870 -0.094 0.000 0.974 107 L CA -0.535 54.288 54.840 -0.029 0.000 0.826 107 L CB 1.880 43.940 42.059 0.001 0.000 1.291 107 L HN 0.773 nan 8.230 nan 0.000 0.406 108 K N 3.137 123.475 120.400 -0.103 0.000 2.244 108 K HA 0.682 5.002 4.320 -0.001 0.000 0.260 108 K C -0.998 175.477 176.600 -0.208 0.000 0.951 108 K CA -0.618 55.606 56.287 -0.106 0.000 0.826 108 K CB 1.971 34.486 32.500 0.026 0.000 1.108 108 K HN 0.680 nan 8.250 nan 0.000 0.433 109 T N 1.938 116.306 114.554 -0.310 0.000 2.916 109 T HA 0.375 4.724 4.350 -0.001 0.000 0.305 109 T C -2.035 172.467 174.700 -0.331 0.000 1.119 109 T CA -0.660 61.147 62.100 -0.488 0.000 1.008 109 T CB 1.229 69.437 68.868 -1.100 0.000 1.129 109 T HN 0.820 nan 8.240 nan 0.000 0.480 110 E N 1.569 121.640 120.200 -0.215 0.000 2.401 110 E HA 0.534 4.883 4.350 -0.001 0.000 0.280 110 E C -1.679 174.855 176.600 -0.109 0.000 1.039 110 E CA -1.054 55.242 56.400 -0.173 0.000 0.814 110 E CB 1.001 30.630 29.700 -0.119 0.000 1.275 110 E HN 0.393 nan 8.360 nan 0.000 0.448 111 V N 2.379 122.234 119.914 -0.099 0.000 2.572 111 V HA 0.209 4.328 4.120 -0.001 0.000 0.291 111 V C 0.280 176.350 176.094 -0.041 0.000 1.039 111 V CA -0.035 62.239 62.300 -0.043 0.000 1.055 111 V CB 0.273 32.072 31.823 -0.040 0.000 0.969 111 V HN 0.487 nan 8.190 nan 0.000 0.482 112 I N 3.921 124.481 120.570 -0.018 0.000 2.336 112 I HA 0.614 4.784 4.170 -0.001 0.000 0.292 112 I C 1.039 177.126 176.117 -0.050 0.000 0.991 112 I CA 0.015 61.288 61.300 -0.046 0.000 1.227 112 I CB 1.186 39.157 38.000 -0.049 0.000 1.366 112 I HN 0.866 nan 8.210 nan 0.000 0.466 113 G N 4.172 112.935 108.800 -0.061 0.000 2.164 113 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.212 113 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.212 113 G C 0.608 175.480 174.900 -0.046 0.000 1.031 113 G CA 0.087 45.154 45.100 -0.056 0.000 0.730 113 G HN 0.729 nan 8.290 nan 0.000 0.501 114 V N -1.707 118.179 119.914 -0.047 0.000 2.568 114 V HA -0.118 4.001 4.120 -0.001 0.000 0.253 114 V C 2.757 178.829 176.094 -0.037 0.000 1.072 114 V CA 3.069 65.343 62.300 -0.043 0.000 1.084 114 V CB -1.274 30.514 31.823 -0.058 0.000 0.676 114 V HN 1.109 nan 8.190 nan 0.000 0.469 115 T N -0.322 114.211 114.554 -0.036 0.000 3.035 115 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 115 T C 1.969 176.656 174.700 -0.022 0.000 1.109 115 T CA 1.389 63.474 62.100 -0.025 0.000 1.119 115 T CB -0.683 68.171 68.868 -0.022 0.000 0.900 115 T HN 0.869 nan 8.240 nan 0.000 0.503 116 S N 2.291 117.972 115.700 -0.031 0.000 2.419 116 S HA -0.017 4.452 4.470 -0.001 0.000 0.235 116 S C 1.885 176.459 174.600 -0.045 0.000 1.019 116 S CA 0.738 58.915 58.200 -0.037 0.000 0.982 116 S CB -1.062 62.109 63.200 -0.049 0.000 0.789 116 S HN 0.599 nan 8.310 nan 0.000 0.490 117 L N 0.059 121.262 121.223 -0.033 0.000 2.622 117 L HA 0.170 4.509 4.340 -0.001 0.000 0.233 117 L C 2.228 179.094 176.870 -0.007 0.000 1.156 117 L CA 0.563 55.392 54.840 -0.019 0.000 0.866 117 L CB -0.664 41.393 42.059 -0.002 0.000 0.980 117 L HN 0.383 nan 8.230 nan 0.000 0.448 118 M N -0.814 118.781 119.600 -0.009 0.000 2.618 118 M HA -0.004 4.476 4.480 -0.001 0.000 0.240 118 M C 0.632 176.929 176.300 -0.004 0.000 1.123 118 M CA 0.176 55.481 55.300 0.008 0.000 1.060 118 M CB -0.251 32.361 32.600 0.020 0.000 1.535 118 M HN 0.122 nan 8.290 nan 0.000 0.507 119 N N 2.089 120.744 118.700 -0.075 0.000 2.466 119 N HA 0.052 4.791 4.740 -0.001 0.000 0.263 119 N C 0.140 175.498 175.510 -0.253 0.000 1.178 119 N CA 0.069 52.952 53.050 -0.279 0.000 0.983 119 N CB 0.597 38.880 38.487 -0.340 0.000 1.331 119 N HN 0.128 nan 8.380 nan 0.000 0.500 120 V N 1.347 121.172 119.914 -0.148 0.000 3.099 120 V HA 0.310 4.430 4.120 -0.001 0.000 0.356 120 V C 0.329 176.438 176.094 0.025 0.000 1.364 120 V CA 0.046 62.338 62.300 -0.013 0.000 1.229 120 V CB -1.082 30.768 31.823 0.045 0.000 1.227 120 V HN 0.640 nan 8.190 nan 0.000 0.493 121 H N -2.497 116.607 119.070 0.057 0.000 2.923 121 H HA 0.521 5.076 4.556 -0.001 0.000 0.268 121 H C 0.788 176.144 175.328 0.047 0.000 1.148 121 H CA 0.333 56.405 56.048 0.040 0.000 1.146 121 H CB 0.189 29.963 29.762 0.021 0.000 1.607 121 H HN 0.331 nan 8.280 nan 0.000 0.566 122 S N 1.462 117.137 115.700 -0.042 0.000 2.505 122 S HA 0.219 4.689 4.470 -0.001 0.000 0.280 122 S C 0.054 174.732 174.600 0.130 0.000 1.197 122 S CA -0.548 57.663 58.200 0.018 0.000 1.138 122 S CB -0.645 62.489 63.200 -0.109 0.000 1.010 122 S HN 0.627 nan 8.310 nan 0.000 0.480 123 N N 2.501 121.272 118.700 0.119 0.000 2.721 123 N HA -0.144 4.596 4.740 -0.001 0.000 0.249 123 N C 0.112 175.722 175.510 0.166 0.000 1.072 123 N CA 1.122 54.246 53.050 0.124 0.000 0.710 123 N CB -1.195 37.355 38.487 0.104 0.000 0.993 123 N HN 0.746 nan 8.380 nan 0.000 0.547 124 G N -0.636 108.248 108.800 0.139 0.000 2.535 124 G HA2 0.436 4.396 3.960 -0.001 0.000 0.303 124 G HA3 0.436 4.396 3.960 -0.001 0.000 0.303 124 G C -0.748 174.111 174.900 -0.068 0.000 1.237 124 G CA -0.545 44.567 45.100 0.020 0.000 0.986 124 G HN 0.397 nan 8.290 nan 0.000 0.494 125 Q N -0.079 119.640 119.800 -0.135 0.000 2.303 125 Q HA 0.531 4.870 4.340 -0.001 0.000 0.257 125 Q C 0.224 176.174 176.000 -0.084 0.000 0.941 125 Q CA -0.752 54.986 55.803 -0.108 0.000 0.931 125 Q CB 1.114 29.771 28.738 -0.135 0.000 1.215 125 Q HN 0.669 nan 8.270 nan 0.000 0.437 126 A N 2.926 125.702 122.820 -0.074 0.000 2.511 126 A HA 0.059 4.379 4.320 -0.001 0.000 0.242 126 A C 1.203 178.719 177.584 -0.114 0.000 1.069 126 A CA 0.412 52.388 52.037 -0.102 0.000 0.763 126 A CB 0.233 19.174 19.000 -0.097 0.000 1.001 126 A HN 0.985 nan 8.150 nan 0.000 0.498 127 T N 0.020 114.473 114.554 -0.169 0.000 2.867 127 T HA -0.005 4.344 4.350 -0.001 0.000 0.268 127 T C 0.714 175.393 174.700 -0.036 0.000 1.057 127 T CA 1.591 63.626 62.100 -0.109 0.000 1.136 127 T CB -0.581 68.231 68.868 -0.093 0.000 0.874 127 T HN 1.010 nan 8.240 nan 0.000 0.466 128 H N -1.553 117.515 119.070 -0.003 0.000 2.948 128 H HA 0.417 4.972 4.556 -0.001 0.000 0.315 128 H C -1.823 173.504 175.328 -0.001 0.000 1.360 128 H CA -1.080 54.966 56.048 -0.003 0.000 1.125 128 H CB 0.172 29.933 29.762 -0.001 0.000 1.844 128 H HN -0.096 nan 8.280 nan 0.000 0.529 129 D N 1.425 121.939 120.400 0.191 0.000 2.531 129 D HA 0.004 4.644 4.640 -0.001 0.000 0.239 129 D C 0.580 176.965 176.300 0.142 0.000 1.144 129 D CA 0.963 55.031 54.000 0.113 0.000 0.869 129 D CB 0.019 40.872 40.800 0.089 0.000 1.160 129 D HN 0.545 nan 8.370 nan 0.000 0.484 130 N N 0.234 118.960 118.700 0.044 0.000 2.936 130 N HA -0.135 4.605 4.740 -0.001 0.000 0.236 130 N C 0.707 176.202 175.510 -0.024 0.000 0.930 130 N CA 1.347 54.415 53.050 0.030 0.000 0.966 130 N CB -1.332 37.195 38.487 0.067 0.000 1.090 130 N HN 0.550 nan 8.380 nan 0.000 0.592 131 G N -0.374 108.313 108.800 -0.188 0.000 2.616 131 G HA2 0.614 4.573 3.960 -0.001 0.000 0.268 131 G HA3 0.614 4.573 3.960 -0.001 0.000 0.268 131 G C 0.410 175.187 174.900 -0.205 0.000 1.213 131 G CA 0.317 45.170 45.100 -0.411 0.000 0.926 131 G HN 0.422 nan 8.290 nan 0.000 0.523 132 A N -0.776 121.950 122.820 -0.155 0.000 2.296 132 A HA 0.661 4.980 4.320 -0.001 0.000 0.264 132 A C 1.082 178.628 177.584 -0.063 0.000 1.097 132 A CA 0.288 52.290 52.037 -0.058 0.000 0.811 132 A CB -0.084 18.910 19.000 -0.011 0.000 1.072 132 A HN 1.460 nan 8.150 nan 0.000 0.495 133 G N -0.070 108.726 108.800 -0.006 0.000 2.441 133 G HA2 0.368 4.327 3.960 -0.001 0.000 0.243 133 G HA3 0.368 4.327 3.960 -0.001 0.000 0.243 133 G C 0.177 175.078 174.900 0.001 0.000 1.281 133 G CA -0.323 44.778 45.100 0.002 0.000 0.854 133 G HN 0.867 nan 8.290 nan 0.000 0.560 134 K N 3.303 123.689 120.400 -0.024 0.000 2.447 134 K HA 0.120 4.439 4.320 -0.001 0.000 0.281 134 K C -1.704 174.917 176.600 0.036 0.000 1.031 134 K CA -1.010 55.268 56.287 -0.016 0.000 1.019 134 K CB 0.549 33.015 32.500 -0.057 0.000 0.918 134 K HN 0.266 nan 8.250 nan 0.000 0.476 135 P HA 0.010 nan 4.420 nan 0.000 0.276 135 P C -0.559 176.809 177.300 0.113 0.000 1.261 135 P CA -0.538 62.618 63.100 0.093 0.000 0.800 135 P CB 0.590 32.325 31.700 0.060 0.000 1.066 136 V N 2.290 122.296 119.914 0.154 0.000 2.557 136 V HA -0.000 4.119 4.120 -0.001 0.000 0.301 136 V C 0.890 177.041 176.094 0.096 0.000 1.026 136 V CA 1.100 63.490 62.300 0.150 0.000 1.137 136 V CB -0.911 30.994 31.823 0.137 0.000 0.917 136 V HN 0.749 nan 8.190 nan 0.000 0.484 137 Q N 4.151 124.000 119.800 0.082 0.000 2.782 137 Q HA 0.726 5.065 4.340 -0.001 0.000 0.308 137 Q C -0.148 175.890 176.000 0.063 0.000 0.883 137 Q CA -0.481 55.363 55.803 0.069 0.000 0.755 137 Q CB 2.004 30.770 28.738 0.046 0.000 1.454 137 Q HN 1.258 nan 8.270 nan 0.000 0.452 138 G N -0.023 108.818 108.800 0.069 0.000 2.610 138 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.304 138 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.304 138 G C -0.620 174.363 174.900 0.139 0.000 1.309 138 G CA -0.497 44.645 45.100 0.070 0.000 0.906 138 G HN 0.828 nan 8.290 nan 0.000 0.521 139 T N 1.165 115.823 114.554 0.173 0.000 2.819 139 T HA 0.410 4.760 4.350 -0.001 0.000 0.282 139 T C 0.961 175.843 174.700 0.304 0.000 1.013 139 T CA 1.351 63.602 62.100 0.251 0.000 1.159 139 T CB -0.135 68.929 68.868 0.326 0.000 1.007 139 T HN 1.835 nan 8.240 nan 0.000 0.514 140 S N 2.578 118.400 115.700 0.203 0.000 2.568 140 S HA 0.798 5.268 4.470 -0.001 0.000 0.293 140 S C -1.193 173.482 174.600 0.125 0.000 1.089 140 S CA -1.052 57.221 58.200 0.121 0.000 0.945 140 S CB 1.706 64.989 63.200 0.138 0.000 1.077 140 S HN 0.515 nan 8.310 nan 0.000 0.485 141 F N 2.376 122.179 119.950 -0.245 0.000 2.579 141 F HA 0.458 4.984 4.527 -0.001 0.000 0.325 141 F C -0.995 174.632 175.800 -0.288 0.000 1.162 141 F CA -0.536 57.353 58.000 -0.186 0.000 0.946 141 F CB 1.373 40.255 39.000 -0.197 0.000 1.211 141 F HN 0.766 nan 8.300 nan 0.000 0.447 142 H N 7.157 126.015 119.070 -0.353 0.000 2.587 142 H HA 0.409 4.964 4.556 -0.001 0.000 0.325 142 H C -1.484 173.626 175.328 -0.364 0.000 1.012 142 H CA -0.406 55.498 56.048 -0.240 0.000 1.213 142 H CB 1.955 31.693 29.762 -0.040 0.000 1.431 142 H HN 0.663 nan 8.280 nan 0.000 0.492 143 F N 5.254 125.019 119.950 -0.308 0.000 2.591 143 F HA 0.511 5.037 4.527 -0.001 0.000 0.309 143 F C -1.977 173.918 175.800 0.159 0.000 1.098 143 F CA -1.047 56.788 58.000 -0.274 0.000 0.937 143 F CB 1.475 40.179 39.000 -0.493 0.000 1.250 143 F HN 0.368 nan 8.300 nan 0.000 0.447 144 F N 2.025 121.492 119.950 -0.805 0.000 2.641 144 F HA 0.819 5.345 4.527 -0.001 0.000 0.308 144 F C -1.384 174.117 175.800 -0.498 0.000 1.105 144 F CA -0.878 56.859 58.000 -0.438 0.000 0.964 144 F CB 1.446 40.377 39.000 -0.115 0.000 1.294 144 F HN 0.557 nan 8.300 nan 0.000 0.442 145 S N 0.893 116.652 115.700 0.099 0.000 2.564 145 S HA 0.887 5.356 4.470 -0.001 0.000 0.274 145 S C -1.905 172.895 174.600 0.334 0.000 1.124 145 S CA -0.814 57.505 58.200 0.199 0.000 0.869 145 S CB 1.766 65.075 63.200 0.181 0.000 1.105 145 S HN 0.894 nan 8.310 nan 0.000 0.472 146 V N 1.252 121.349 119.914 0.305 0.000 2.483 146 V HA 0.879 4.998 4.120 -0.001 0.000 0.297 146 V C 0.495 176.698 176.094 0.182 0.000 1.027 146 V CA 0.088 62.528 62.300 0.234 0.000 0.855 146 V CB 1.341 33.321 31.823 0.261 0.000 0.995 146 V HN 1.327 nan 8.190 nan 0.000 0.424 147 G N 2.117 111.012 108.800 0.159 0.000 2.672 147 G HA2 0.560 4.520 3.960 -0.001 0.000 0.292 147 G HA3 0.560 4.520 3.960 -0.001 0.000 0.292 147 G C 0.394 175.387 174.900 0.155 0.000 1.375 147 G CA -0.013 45.169 45.100 0.136 0.000 0.890 147 G HN 0.894 nan 8.290 nan 0.000 0.476 148 G N -1.008 107.863 108.800 0.118 0.000 3.233 148 G HA2 0.474 4.433 3.960 -0.001 0.000 0.227 148 G HA3 0.474 4.433 3.960 -0.001 0.000 0.227 148 G C 0.326 175.293 174.900 0.112 0.000 1.175 148 G CA 0.583 45.765 45.100 0.137 0.000 0.781 148 G HN 0.900 nan 8.290 nan 0.000 0.542 149 E N -2.013 118.176 120.200 -0.018 0.000 2.439 149 E HA 0.576 4.926 4.350 -0.001 0.000 0.279 149 E C -0.712 175.369 176.600 -0.865 0.000 1.077 149 E CA -1.154 55.000 56.400 -0.410 0.000 0.849 149 E CB 0.366 29.922 29.700 -0.240 0.000 1.408 149 E HN 0.076 nan 8.360 nan 0.000 0.457 150 A N 1.079 123.133 122.820 -1.277 0.000 2.531 150 A HA 0.244 4.563 4.320 -0.001 0.000 0.236 150 A C 0.093 177.497 177.584 -0.299 0.000 1.062 150 A CA -0.317 51.206 52.037 -0.856 0.000 0.760 150 A CB -0.070 18.595 19.000 -0.558 0.000 0.995 150 A HN 0.517 nan 8.150 nan 0.000 0.501 151 L N 1.914 123.034 121.223 -0.172 0.000 2.540 151 L HA 0.122 4.461 4.340 -0.001 0.000 0.276 151 L C 0.363 177.123 176.870 -0.183 0.000 1.212 151 L CA 0.919 55.693 54.840 -0.109 0.000 0.893 151 L CB 0.038 42.060 42.059 -0.061 0.000 1.138 151 L HN 0.737 nan 8.230 nan 0.000 0.491 152 E N 5.536 125.639 120.200 -0.161 0.000 2.227 152 E HA 0.451 4.800 4.350 -0.001 0.000 0.282 152 E C -1.004 175.406 176.600 -0.316 0.000 1.015 152 E CA -0.384 55.866 56.400 -0.251 0.000 0.823 152 E CB 1.176 30.774 29.700 -0.170 0.000 1.081 152 E HN 0.542 nan 8.360 nan 0.000 0.396 153 L N 2.552 123.530 121.223 -0.407 0.000 2.334 153 L HA 0.415 4.754 4.340 -0.001 0.000 0.273 153 L C -0.414 176.406 176.870 -0.083 0.000 1.013 153 L CA -0.995 53.648 54.840 -0.330 0.000 0.816 153 L CB 1.697 43.398 42.059 -0.596 0.000 1.278 153 L HN 0.411 nan 8.230 nan 0.000 0.431 154 Q N 1.077 120.918 119.800 0.070 0.000 2.333 154 Q HA 0.566 4.906 4.340 -0.001 0.000 0.267 154 Q C -0.467 175.685 176.000 0.253 0.000 1.012 154 Q CA -0.393 55.508 55.803 0.163 0.000 0.824 154 Q CB 2.166 30.932 28.738 0.045 0.000 1.290 154 Q HN 0.679 nan 8.270 nan 0.000 0.449 155 G N 2.027 110.939 108.800 0.187 0.000 2.370 155 G HA2 0.551 4.510 3.960 -0.001 0.000 0.272 155 G HA3 0.551 4.510 3.960 -0.001 0.000 0.272 155 G C -1.112 173.695 174.900 -0.154 0.000 1.208 155 G CA -0.311 44.596 45.100 -0.321 0.000 0.856 155 G HN 0.497 nan 8.290 nan 0.000 0.500 156 V N 3.584 123.366 119.914 -0.219 0.000 2.623 156 V HA 0.401 4.521 4.120 -0.001 0.000 0.304 156 V C -0.185 175.828 176.094 -0.136 0.000 1.054 156 V CA -0.620 61.616 62.300 -0.107 0.000 0.882 156 V CB 1.671 33.468 31.823 -0.043 0.000 1.002 156 V HN 0.649 nan 8.190 nan 0.000 0.424 157 L N 3.722 124.899 121.223 -0.078 0.000 2.317 157 L HA 0.478 4.818 4.340 -0.001 0.000 0.281 157 L C 0.840 177.733 176.870 0.039 0.000 1.024 157 L CA -0.450 54.375 54.840 -0.025 0.000 0.810 157 L CB 1.578 43.632 42.059 -0.009 0.000 1.240 157 L HN 0.673 nan 8.230 nan 0.000 0.427 158 F N 2.076 121.981 119.950 -0.075 0.000 2.134 158 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 158 F C 1.040 176.750 175.800 -0.150 0.000 1.097 158 F CA 1.122 59.069 58.000 -0.088 0.000 1.264 158 F CB 0.239 39.176 39.000 -0.104 0.000 1.001 158 F HN 0.587 nan 8.300 nan 0.000 0.479 159 N N -0.886 117.718 118.700 -0.160 0.000 2.519 159 N HA 0.022 4.761 4.740 -0.001 0.000 0.286 159 N C 0.288 175.695 175.510 -0.171 0.000 1.079 159 N CA -0.410 52.407 53.050 -0.387 0.000 0.878 159 N CB 0.866 38.836 38.487 -0.860 0.000 1.375 159 N HN 0.237 nan 8.380 nan 0.000 0.514 160 Y N 3.764 123.982 120.300 -0.136 0.000 2.497 160 Y HA 0.138 4.688 4.550 -0.001 0.000 0.292 160 Y C 1.249 177.111 175.900 -0.063 0.000 1.137 160 Y CA 0.713 58.773 58.100 -0.066 0.000 1.285 160 Y CB -0.003 38.444 38.460 -0.023 0.000 0.991 160 Y HN 0.452 nan 8.280 nan 0.000 0.556 161 R N 0.425 120.499 120.500 -0.710 0.000 2.317 161 R HA 0.122 4.462 4.340 -0.001 0.000 0.208 161 R C 0.121 176.196 176.300 -0.375 0.000 0.914 161 R CA 0.273 56.011 56.100 -0.604 0.000 1.060 161 R CB -0.080 29.854 30.300 -0.609 0.000 1.015 161 R HN 0.165 nan 8.270 nan 0.000 0.498 162 T N 2.087 116.416 114.554 -0.376 0.000 2.871 162 T HA -0.047 4.302 4.350 -0.001 0.000 0.296 162 T C 0.150 174.532 174.700 -0.529 0.000 0.998 162 T CA 0.512 62.317 62.100 -0.491 0.000 1.162 162 T CB 0.681 69.148 68.868 -0.668 0.000 0.947 162 T HN 0.068 nan 8.240 nan 0.000 0.536 163 K N 4.034 124.141 120.400 -0.490 0.000 2.263 163 K HA 0.186 4.506 4.320 -0.001 0.000 0.282 163 K C -0.941 175.304 176.600 -0.592 0.000 1.089 163 K CA -0.478 55.548 56.287 -0.434 0.000 0.907 163 K CB 0.234 32.575 32.500 -0.264 0.000 1.148 163 K HN 0.500 nan 8.250 nan 0.000 0.470 164 Y N 5.078 125.007 120.300 -0.619 0.000 2.309 164 Y HA 0.194 4.744 4.550 -0.001 0.000 0.327 164 Y C -1.642 173.952 175.900 -0.511 0.000 1.172 164 Y CA -1.900 55.810 58.100 -0.651 0.000 1.280 164 Y CB 0.520 38.422 38.460 -0.930 0.000 1.234 164 Y HN 0.591 nan 8.280 nan 0.000 0.512 165 P HA 0.079 nan 4.420 nan 0.000 0.278 165 P C -0.954 176.423 177.300 0.128 0.000 1.258 165 P CA -0.546 62.563 63.100 0.014 0.000 0.811 165 P CB 0.934 32.653 31.700 0.032 0.000 1.063 166 D N -0.018 120.450 120.400 0.115 0.000 2.488 166 D HA 0.281 4.921 4.640 -0.001 0.000 0.238 166 D C 1.612 177.982 176.300 0.117 0.000 1.138 166 D CA 1.806 55.888 54.000 0.136 0.000 0.873 166 D CB -0.256 40.596 40.800 0.087 0.000 1.183 166 D HN 0.725 nan 8.370 nan 0.000 0.458 167 G N 1.216 110.083 108.800 0.111 0.000 2.213 167 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.236 167 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.236 167 G C 0.497 175.438 174.900 0.069 0.000 0.991 167 G CA 0.428 45.571 45.100 0.071 0.000 0.629 167 G HN 0.833 nan 8.290 nan 0.000 0.517 168 T N -0.756 113.884 114.554 0.144 0.000 2.925 168 T HA 0.756 5.105 4.350 -0.001 0.000 0.285 168 T C 0.042 174.804 174.700 0.104 0.000 1.021 168 T CA -0.847 61.338 62.100 0.142 0.000 1.042 168 T CB 2.306 71.319 68.868 0.242 0.000 1.037 168 T HN 0.530 nan 8.240 nan 0.000 0.481 169 I N 3.552 124.048 120.570 -0.124 0.000 2.330 169 I HA 0.504 4.674 4.170 -0.001 0.000 0.289 169 I C -0.656 175.528 176.117 0.113 0.000 1.001 169 I CA -0.917 60.203 61.300 -0.300 0.000 1.193 169 I CB 0.430 37.963 38.000 -0.778 0.000 1.345 169 I HN 0.703 nan 8.210 nan 0.000 0.461 170 F N 5.285 125.326 119.950 0.152 0.000 2.640 170 F HA 0.783 5.310 4.527 -0.001 0.000 0.324 170 F C -2.929 172.863 175.800 -0.014 0.000 1.077 170 F CA -3.546 54.458 58.000 0.005 0.000 0.965 170 F CB -0.020 38.803 39.000 -0.295 0.000 1.351 170 F HN 0.095 nan 8.300 nan 0.000 0.487 171 P HA 0.152 nan 4.420 nan 0.000 0.266 171 P C -1.086 176.192 177.300 -0.035 0.000 1.215 171 P CA -0.032 62.825 63.100 -0.404 0.000 0.763 171 P CB 0.497 31.513 31.700 -1.141 0.000 0.806 172 K N 2.722 123.180 120.400 0.097 0.000 2.087 172 K HA 0.267 4.586 4.320 -0.001 0.000 0.255 172 K C 0.415 177.162 176.600 0.246 0.000 0.988 172 K CA -0.656 55.729 56.287 0.162 0.000 0.915 172 K CB 0.491 33.034 32.500 0.072 0.000 1.043 172 K HN 0.343 nan 8.250 nan 0.000 0.457 173 N N -0.294 118.529 118.700 0.205 0.000 2.727 173 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 173 N C -0.853 174.804 175.510 0.246 0.000 1.048 173 N CA 0.897 54.059 53.050 0.187 0.000 0.714 173 N CB -1.483 37.082 38.487 0.130 0.000 0.959 173 N HN 0.746 nan 8.380 nan 0.000 0.544 174 A N 0.238 123.215 122.820 0.263 0.000 2.511 174 A HA 0.427 4.747 4.320 -0.001 0.000 0.242 174 A C 1.176 178.914 177.584 0.257 0.000 1.069 174 A CA 0.919 53.126 52.037 0.282 0.000 0.763 174 A CB 0.311 19.445 19.000 0.223 0.000 1.001 174 A HN 0.494 nan 8.150 nan 0.000 0.498 175 T N -1.256 113.372 114.554 0.124 0.000 2.858 175 T HA 0.417 4.767 4.350 -0.001 0.000 0.285 175 T C 0.882 175.218 174.700 -0.607 0.000 1.052 175 T CA 0.070 62.069 62.100 -0.169 0.000 1.009 175 T CB 0.930 69.722 68.868 -0.128 0.000 1.241 175 T HN 0.930 nan 8.240 nan 0.000 0.542 176 V N 0.992 120.277 119.914 -1.048 0.000 2.568 176 V HA -0.147 3.972 4.120 -0.001 0.000 0.253 176 V C 2.361 178.255 176.094 -0.334 0.000 1.072 176 V CA 1.870 63.615 62.300 -0.925 0.000 1.084 176 V CB -0.894 30.550 31.823 -0.631 0.000 0.676 176 V HN 0.800 nan 8.190 nan 0.000 0.469 177 Q N -0.261 119.403 119.800 -0.227 0.000 2.291 177 Q HA -0.090 4.250 4.340 -0.001 0.000 0.205 177 Q C 2.364 178.333 176.000 -0.051 0.000 0.970 177 Q CA 1.574 57.309 55.803 -0.112 0.000 0.876 177 Q CB -0.535 28.145 28.738 -0.096 0.000 0.935 177 Q HN 0.690 nan 8.270 nan 0.000 0.455 178 S N 1.303 116.998 115.700 -0.009 0.000 2.469 178 S HA -0.142 4.328 4.470 -0.001 0.000 0.238 178 S C 1.695 176.323 174.600 0.046 0.000 0.998 178 S CA 0.761 59.025 58.200 0.106 0.000 0.957 178 S CB -0.052 63.285 63.200 0.230 0.000 0.764 178 S HN 0.451 nan 8.310 nan 0.000 0.514 179 Q N 0.205 120.010 119.800 0.008 0.000 2.369 179 Q HA -0.027 4.313 4.340 -0.001 0.000 0.206 179 Q C 2.073 178.062 176.000 -0.017 0.000 0.963 179 Q CA 1.257 57.054 55.803 -0.009 0.000 0.894 179 Q CB -0.013 28.715 28.738 -0.017 0.000 0.965 179 Q HN 0.695 nan 8.270 nan 0.000 0.475 180 V N -5.115 114.790 119.914 -0.014 0.000 3.029 180 V HA 0.324 4.443 4.120 -0.001 0.000 0.230 180 V C 0.397 176.490 176.094 -0.001 0.000 1.254 180 V CA -0.193 62.101 62.300 -0.009 0.000 1.276 180 V CB 0.945 32.758 31.823 -0.016 0.000 1.080 180 V HN 0.081 nan 8.190 nan 0.000 0.495 181 M N 2.647 122.243 119.600 -0.006 0.000 2.396 181 M HA 0.455 4.934 4.480 -0.001 0.000 0.222 181 M C -2.113 174.170 176.300 -0.028 0.000 0.972 181 M CA -0.107 55.190 55.300 -0.005 0.000 0.887 181 M CB 1.430 34.025 32.600 -0.009 0.000 2.378 181 M HN 0.533 nan 8.290 nan 0.000 0.446 182 N N 1.762 120.442 118.700 -0.033 0.000 2.524 182 N HA 0.334 5.073 4.740 -0.001 0.000 0.261 182 N C 0.786 176.167 175.510 -0.215 0.000 0.998 182 N CA 0.072 53.029 53.050 -0.155 0.000 0.915 182 N CB 1.509 39.849 38.487 -0.245 0.000 1.187 182 N HN 0.701 nan 8.380 nan 0.000 0.507 183 T N -0.317 114.145 114.554 -0.153 0.000 3.051 183 T HA -0.094 4.255 4.350 -0.001 0.000 0.269 183 T C 1.186 175.802 174.700 -0.139 0.000 1.127 183 T CA 0.901 62.935 62.100 -0.110 0.000 1.107 183 T CB 0.042 68.866 68.868 -0.072 0.000 0.898 183 T HN 0.618 nan 8.240 nan 0.000 0.517 184 E N 0.855 120.901 120.200 -0.256 0.000 2.204 184 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 184 E C 0.173 176.702 176.600 -0.117 0.000 0.989 184 E CA 0.520 56.790 56.400 -0.216 0.000 0.824 184 E CB -0.058 29.486 29.700 -0.261 0.000 0.756 184 E HN 0.650 nan 8.360 nan 0.000 0.477 185 H N 1.647 120.735 119.070 0.030 0.000 3.195 185 H HA 0.160 4.716 4.556 -0.001 0.000 0.241 185 H C -0.461 174.977 175.328 0.184 0.000 1.823 185 H CA 0.265 56.369 56.048 0.093 0.000 1.466 185 H CB -0.374 29.372 29.762 -0.026 0.000 1.819 185 H HN -0.093 nan 8.280 nan 0.000 0.575 186 K N 1.408 121.922 120.400 0.190 0.000 2.221 186 K HA 0.789 5.108 4.320 -0.001 0.000 0.258 186 K C -0.048 176.492 176.600 -0.100 0.000 0.944 186 K CA -0.722 55.576 56.287 0.018 0.000 0.823 186 K CB 3.011 35.451 32.500 -0.101 0.000 1.113 186 K HN 0.478 nan 8.250 nan 0.000 0.431 187 A N 2.313 124.917 122.820 -0.361 0.000 2.602 187 A HA 0.720 5.040 4.320 -0.001 0.000 0.290 187 A C -1.869 175.236 177.584 -0.797 0.000 1.114 187 A CA -0.749 50.946 52.037 -0.570 0.000 0.683 187 A CB 0.954 19.485 19.000 -0.782 0.000 1.281 187 A HN 0.524 nan 8.150 nan 0.000 0.416 188 Y N -0.302 119.731 120.300 -0.445 0.000 2.377 188 Y HA 0.518 5.068 4.550 -0.001 0.000 0.339 188 Y C 0.146 175.591 175.900 -0.758 0.000 1.011 188 Y CA -0.759 57.055 58.100 -0.476 0.000 1.093 188 Y CB 1.767 40.047 38.460 -0.299 0.000 1.201 188 Y HN 0.507 nan 8.280 nan 0.000 0.455 189 L N 4.992 125.846 121.223 -0.615 0.000 2.448 189 L HA 0.186 4.525 4.340 -0.001 0.000 0.278 189 L C 0.005 176.715 176.870 -0.265 0.000 1.201 189 L CA 0.119 54.526 54.840 -0.722 0.000 1.036 189 L CB -0.932 40.809 42.059 -0.529 0.000 1.325 189 L HN 0.741 nan 8.230 nan 0.000 0.441 190 D N 1.844 122.159 120.400 -0.142 0.000 2.513 190 D HA 0.173 4.812 4.640 -0.001 0.000 0.222 190 D C 0.069 176.448 176.300 0.133 0.000 1.210 190 D CA -0.172 53.860 54.000 0.052 0.000 0.825 190 D CB 0.164 40.988 40.800 0.039 0.000 1.037 190 D HN 0.351 nan 8.370 nan 0.000 0.506 191 K N 0.020 120.547 120.400 0.212 0.000 2.542 191 K HA 0.293 4.613 4.320 -0.001 0.000 0.259 191 K C -1.286 175.435 176.600 0.202 0.000 0.932 191 K CA -0.657 55.743 56.287 0.189 0.000 0.820 191 K CB 1.601 34.200 32.500 0.165 0.000 1.345 191 K HN -0.199 nan 8.250 nan 0.000 0.432 192 N N 2.216 120.991 118.700 0.126 0.000 2.493 192 N HA 0.159 4.898 4.740 -0.001 0.000 0.275 192 N C -0.666 174.907 175.510 0.105 0.000 1.186 192 N CA 0.088 53.212 53.050 0.123 0.000 0.978 192 N CB 1.076 39.614 38.487 0.085 0.000 1.184 192 N HN 0.609 nan 8.380 nan 0.000 0.487 193 K N -0.669 119.800 120.400 0.115 0.000 3.069 193 K HA -0.255 4.065 4.320 -0.001 0.000 0.267 193 K C 0.022 176.665 176.600 0.072 0.000 1.082 193 K CA 0.680 57.023 56.287 0.094 0.000 0.782 193 K CB -1.368 31.176 32.500 0.073 0.000 1.230 193 K HN 0.643 nan 8.250 nan 0.000 0.488 194 A N -0.689 122.175 122.820 0.074 0.000 1.917 194 A HA 0.190 4.510 4.320 -0.001 0.000 0.200 194 A C -0.152 177.350 177.584 -0.137 0.000 1.671 194 A CA -0.031 51.960 52.037 -0.078 0.000 1.034 194 A CB 0.365 19.235 19.000 -0.217 0.000 1.057 194 A HN 0.225 nan 8.150 nan 0.000 0.507 195 Y N 1.632 121.984 120.300 0.087 0.000 2.518 195 Y HA 0.428 4.977 4.550 -0.001 0.000 0.344 195 Y C -2.604 173.485 175.900 0.315 0.000 0.982 195 Y CA -2.813 55.360 58.100 0.122 0.000 1.234 195 Y CB 0.385 38.716 38.460 -0.215 0.000 1.114 195 Y HN 0.170 nan 8.280 nan 0.000 0.515 196 P HA -0.017 nan 4.420 nan 0.000 0.268 196 P C 0.866 178.355 177.300 0.315 0.000 1.204 196 P CA 0.098 63.351 63.100 0.256 0.000 0.768 196 P CB 1.192 32.950 31.700 0.096 0.000 0.842 197 V N 3.939 123.924 119.914 0.119 0.000 2.324 197 V HA -0.282 3.837 4.120 -0.001 0.000 0.250 197 V C 2.138 178.189 176.094 -0.073 0.000 1.060 197 V CA 2.471 64.737 62.300 -0.057 0.000 1.042 197 V CB -1.403 30.206 31.823 -0.357 0.000 0.650 197 V HN 0.694 nan 8.190 nan 0.000 0.450 198 E N 0.653 120.786 120.200 -0.112 0.000 2.338 198 E HA -0.191 4.159 4.350 -0.001 0.000 0.197 198 E C 1.807 178.328 176.600 -0.132 0.000 1.007 198 E CA 1.528 57.849 56.400 -0.131 0.000 0.849 198 E CB -0.463 29.198 29.700 -0.066 0.000 0.774 198 E HN 0.794 nan 8.360 nan 0.000 0.506 199 C N -1.920 117.247 119.300 -0.222 0.000 3.183 199 C HA 0.475 4.934 4.460 -0.001 0.000 0.285 199 C C -0.162 174.436 174.990 -0.652 0.000 1.313 199 C CA -1.272 57.453 59.018 -0.489 0.000 1.711 199 C CB -1.672 25.565 27.740 -0.837 0.000 2.135 199 C HN 0.355 nan 8.230 nan 0.000 0.651 200 W N 1.036 122.295 121.300 -0.070 0.000 2.915 200 W HA 0.666 5.325 4.660 -0.001 0.000 0.337 200 W C -0.471 175.978 176.519 -0.117 0.000 1.102 200 W CA -0.799 56.477 57.345 -0.114 0.000 1.224 200 W CB 1.800 31.151 29.460 -0.181 0.000 1.416 200 W HN 0.091 nan 8.180 nan 0.000 0.503 201 V N -0.138 119.819 119.914 0.073 0.000 3.102 201 V HA 0.712 4.832 4.120 -0.001 0.000 0.312 201 V C -2.805 173.164 176.094 -0.209 0.000 1.135 201 V CA -3.568 58.692 62.300 -0.066 0.000 1.022 201 V CB 1.615 33.404 31.823 -0.057 0.000 1.056 201 V HN 0.253 nan 8.190 nan 0.000 0.436 202 P HA 0.117 nan 4.420 nan 0.000 0.264 202 P C -0.842 176.265 177.300 -0.321 0.000 1.193 202 P CA 0.456 63.237 63.100 -0.532 0.000 0.763 202 P CB 0.148 31.108 31.700 -1.232 0.000 0.810 203 D N 5.373 125.645 120.400 -0.214 0.000 2.344 203 D HA 0.051 4.691 4.640 -0.001 0.000 0.253 203 D C -1.304 174.999 176.300 0.006 0.000 1.255 203 D CA -2.180 51.770 54.000 -0.083 0.000 0.894 203 D CB 0.527 41.274 40.800 -0.088 0.000 1.067 203 D HN 0.210 nan 8.370 nan 0.000 0.492 204 P HA -0.096 nan 4.420 nan 0.000 0.229 204 P C 1.045 178.399 177.300 0.090 0.000 1.160 204 P CA 0.821 64.013 63.100 0.154 0.000 0.777 204 P CB -0.023 31.763 31.700 0.143 0.000 0.814 205 T N -4.178 110.404 114.554 0.047 0.000 3.088 205 T HA 0.130 4.480 4.350 -0.001 0.000 0.259 205 T C 1.336 176.050 174.700 0.024 0.000 1.122 205 T CA 0.242 62.359 62.100 0.028 0.000 1.095 205 T CB 0.060 68.934 68.868 0.010 0.000 0.930 205 T HN 0.089 nan 8.240 nan 0.000 0.508 206 R N 0.120 120.637 120.500 0.028 0.000 3.066 206 R HA 0.455 4.795 4.340 -0.001 0.000 0.143 206 R C -0.138 176.197 176.300 0.058 0.000 1.187 206 R CA -0.812 55.302 56.100 0.023 0.000 0.722 206 R CB 0.121 30.412 30.300 -0.014 0.000 1.366 206 R HN 0.013 nan 8.270 nan 0.000 0.421 207 N N 1.560 120.292 118.700 0.052 0.000 2.708 207 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 207 N C 0.408 175.968 175.510 0.083 0.000 1.097 207 N CA 1.043 54.147 53.050 0.090 0.000 0.710 207 N CB -0.683 37.917 38.487 0.187 0.000 1.032 207 N HN 0.584 nan 8.380 nan 0.000 0.551 208 E N 0.388 120.621 120.200 0.056 0.000 2.160 208 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 208 E C 1.031 177.661 176.600 0.050 0.000 0.991 208 E CA 0.994 57.423 56.400 0.049 0.000 0.810 208 E CB 0.053 29.778 29.700 0.041 0.000 0.742 208 E HN 0.293 nan 8.360 nan 0.000 0.466 209 N N -0.117 118.612 118.700 0.048 0.000 2.279 209 N HA 0.047 4.787 4.740 -0.001 0.000 0.226 209 N C -1.422 174.126 175.510 0.063 0.000 1.126 209 N CA 0.120 53.200 53.050 0.050 0.000 0.846 209 N CB 0.754 39.261 38.487 0.035 0.000 1.050 209 N HN -0.118 nan 8.380 nan 0.000 0.502 210 T N 0.084 114.682 114.554 0.073 0.000 2.909 210 T HA 0.481 4.830 4.350 -0.001 0.000 0.299 210 T C -0.988 173.754 174.700 0.069 0.000 1.073 210 T CA -0.754 61.406 62.100 0.100 0.000 0.999 210 T CB 1.689 70.635 68.868 0.131 0.000 1.098 210 T HN -0.093 nan 8.240 nan 0.000 0.477 211 R N 2.459 122.997 120.500 0.064 0.000 2.360 211 R HA 0.449 4.788 4.340 -0.001 0.000 0.318 211 R C -1.249 174.952 176.300 -0.165 0.000 0.950 211 R CA -0.707 55.330 56.100 -0.105 0.000 0.837 211 R CB 0.845 31.172 30.300 0.045 0.000 1.165 211 R HN 0.801 nan 8.270 nan 0.000 0.458 212 Y N 0.347 120.335 120.300 -0.519 0.000 2.485 212 Y HA 0.810 5.359 4.550 -0.001 0.000 0.345 212 Y C -1.229 174.105 175.900 -0.943 0.000 0.998 212 Y CA -1.840 55.962 58.100 -0.497 0.000 1.059 212 Y CB 1.405 39.855 38.460 -0.017 0.000 1.234 212 Y HN 0.316 nan 8.280 nan 0.000 0.461 213 F N 1.557 121.280 119.950 -0.378 0.000 2.573 213 F HA 0.784 5.311 4.527 -0.001 0.000 0.316 213 F C 0.103 175.635 175.800 -0.447 0.000 1.148 213 F CA -1.089 56.624 58.000 -0.478 0.000 0.940 213 F CB 2.478 40.952 39.000 -0.876 0.000 1.214 213 F HN 0.954 nan 8.300 nan 0.000 0.448 214 G N 0.602 109.490 108.800 0.148 0.000 2.733 214 G HA2 0.632 4.591 3.960 -0.001 0.000 0.297 214 G HA3 0.632 4.591 3.960 -0.001 0.000 0.297 214 G C -1.753 173.244 174.900 0.161 0.000 1.422 214 G CA -0.873 44.329 45.100 0.169 0.000 0.942 214 G HN 0.469 nan 8.290 nan 0.000 0.510 215 T N 1.211 115.803 114.554 0.063 0.000 2.881 215 T HA 0.431 4.780 4.350 -0.001 0.000 0.291 215 T C -0.775 174.101 174.700 0.295 0.000 0.990 215 T CA -0.348 61.865 62.100 0.188 0.000 0.976 215 T CB 1.565 70.527 68.868 0.157 0.000 0.970 215 T HN 0.526 nan 8.240 nan 0.000 0.438 216 L N 3.884 125.361 121.223 0.424 0.000 2.264 216 L HA 0.610 4.949 4.340 -0.001 0.000 0.289 216 L C -0.347 176.665 176.870 0.237 0.000 1.044 216 L CA 0.148 55.234 54.840 0.410 0.000 0.807 216 L CB 0.930 43.164 42.059 0.292 0.000 1.192 216 L HN 0.597 nan 8.230 nan 0.000 0.425 217 T N 4.482 119.163 114.554 0.211 0.000 2.842 217 T HA 0.607 4.956 4.350 -0.001 0.000 0.308 217 T C 0.195 174.981 174.700 0.143 0.000 1.041 217 T CA -0.462 61.734 62.100 0.161 0.000 0.964 217 T CB 1.089 70.051 68.868 0.157 0.000 0.972 217 T HN 0.778 nan 8.240 nan 0.000 0.460 218 G N 0.901 109.772 108.800 0.118 0.000 2.434 218 G HA2 0.770 4.729 3.960 -0.001 0.000 0.330 218 G HA3 0.770 4.729 3.960 -0.001 0.000 0.330 218 G C -0.021 174.931 174.900 0.085 0.000 1.155 218 G CA -0.574 44.587 45.100 0.103 0.000 0.917 218 G HN 1.034 nan 8.290 nan 0.000 0.493 219 G N 0.040 108.884 108.800 0.074 0.000 2.535 219 G HA2 0.054 4.013 3.960 -0.001 0.000 0.662 219 G HA3 0.054 4.013 3.960 -0.001 0.000 0.662 219 G C 0.278 175.205 174.900 0.045 0.000 1.417 219 G CA 0.096 45.229 45.100 0.055 0.000 0.866 219 G HN 0.671 nan 8.290 nan 0.000 0.647 220 E N 0.828 121.042 120.200 0.023 0.000 2.085 220 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 220 E C 1.414 178.019 176.600 0.009 0.000 0.994 220 E CA 1.431 57.832 56.400 0.002 0.000 0.801 220 E CB 0.048 29.743 29.700 -0.009 0.000 0.743 220 E HN 0.363 nan 8.360 nan 0.000 0.453 221 N N 0.568 119.280 118.700 0.021 0.000 2.204 221 N HA 0.096 4.836 4.740 -0.001 0.000 0.219 221 N C -0.665 174.867 175.510 0.037 0.000 1.151 221 N CA -0.026 53.038 53.050 0.023 0.000 0.867 221 N CB 1.078 39.577 38.487 0.020 0.000 1.043 221 N HN -0.062 nan 8.380 nan 0.000 0.516 222 V N 4.416 124.359 119.914 0.050 0.000 2.509 222 V HA 0.024 4.143 4.120 -0.001 0.000 0.297 222 V C -1.847 174.285 176.094 0.063 0.000 1.014 222 V CA -0.546 61.792 62.300 0.062 0.000 1.127 222 V CB 0.338 32.211 31.823 0.082 0.000 0.925 222 V HN 0.104 nan 8.190 nan 0.000 0.480 223 P HA 0.308 nan 4.420 nan 0.000 0.281 223 P C -2.668 174.662 177.300 0.050 0.000 1.252 223 P CA -1.921 61.207 63.100 0.046 0.000 0.778 223 P CB 0.422 32.141 31.700 0.033 0.000 0.895 224 P HA 0.089 nan 4.420 nan 0.000 0.267 224 P C -0.628 176.660 177.300 -0.019 0.000 1.205 224 P CA 0.261 63.390 63.100 0.048 0.000 0.765 224 P CB 0.330 32.065 31.700 0.057 0.000 0.828 225 V N 5.383 125.259 119.914 -0.065 0.000 2.325 225 V HA 0.305 4.425 4.120 -0.001 0.000 0.280 225 V C -0.123 175.773 176.094 -0.329 0.000 1.016 225 V CA -0.331 61.859 62.300 -0.184 0.000 0.818 225 V CB 0.790 32.529 31.823 -0.141 0.000 1.019 225 V HN 0.369 nan 8.190 nan 0.000 0.434 226 L N 5.140 126.152 121.223 -0.353 0.000 2.319 226 L HA 0.611 4.951 4.340 -0.001 0.000 0.281 226 L C -0.399 176.261 176.870 -0.350 0.000 1.005 226 L CA -0.590 54.053 54.840 -0.329 0.000 0.828 226 L CB 1.388 43.332 42.059 -0.193 0.000 1.227 226 L HN 0.554 nan 8.230 nan 0.000 0.415 227 H N 4.847 123.862 119.070 -0.093 0.000 2.473 227 H HA 0.581 5.136 4.556 -0.001 0.000 0.327 227 H C -0.328 174.945 175.328 -0.093 0.000 1.105 227 H CA -0.417 55.584 56.048 -0.079 0.000 1.280 227 H CB 2.388 32.108 29.762 -0.071 0.000 1.450 227 H HN 0.543 nan 8.280 nan 0.000 0.492 228 I N -0.432 120.159 120.570 0.036 0.000 2.608 228 I HA 0.679 4.848 4.170 -0.001 0.000 0.295 228 I C -0.360 175.738 176.117 -0.032 0.000 1.049 228 I CA -0.672 60.612 61.300 -0.027 0.000 1.063 228 I CB 2.661 40.627 38.000 -0.057 0.000 1.248 228 I HN 0.429 nan 8.210 nan 0.000 0.424 229 T N 2.464 116.982 114.554 -0.060 0.000 3.003 229 T HA 0.241 4.591 4.350 -0.001 0.000 0.354 229 T C -0.756 173.898 174.700 -0.077 0.000 1.651 229 T CA -0.638 61.424 62.100 -0.063 0.000 1.103 229 T CB 1.236 70.072 68.868 -0.055 0.000 1.450 229 T HN 0.927 nan 8.240 nan 0.000 0.484 230 N N 1.307 119.963 118.700 -0.073 0.000 2.251 230 N HA 0.098 4.837 4.740 -0.001 0.000 0.217 230 N C 1.000 176.482 175.510 -0.047 0.000 1.124 230 N CA 0.445 53.454 53.050 -0.068 0.000 0.843 230 N CB 0.186 38.625 38.487 -0.081 0.000 1.024 230 N HN 0.643 nan 8.380 nan 0.000 0.501 231 T N -4.575 109.950 114.554 -0.049 0.000 3.044 231 T HA 0.537 4.886 4.350 -0.001 0.000 0.260 231 T C 0.466 175.138 174.700 -0.046 0.000 1.019 231 T CA -0.312 61.763 62.100 -0.042 0.000 0.921 231 T CB 0.092 68.936 68.868 -0.040 0.000 1.053 231 T HN 0.262 nan 8.240 nan 0.000 0.533 232 A N 1.262 124.048 122.820 -0.057 0.000 2.288 232 A HA 0.694 5.013 4.320 -0.001 0.000 0.320 232 A C -0.158 177.382 177.584 -0.073 0.000 1.217 232 A CA -0.558 51.438 52.037 -0.069 0.000 0.840 232 A CB 0.933 19.881 19.000 -0.087 0.000 1.179 232 A HN 0.304 nan 8.150 nan 0.000 0.504 233 T N 2.036 116.552 114.554 -0.064 0.000 2.824 233 T HA 0.541 4.890 4.350 -0.001 0.000 0.282 233 T C -0.216 174.442 174.700 -0.069 0.000 0.993 233 T CA -0.221 61.842 62.100 -0.061 0.000 0.967 233 T CB 1.484 70.332 68.868 -0.033 0.000 0.960 233 T HN 0.557 nan 8.240 nan 0.000 0.441 234 T N 2.696 117.198 114.554 -0.086 0.000 2.767 234 T HA 0.451 4.801 4.350 -0.001 0.000 0.284 234 T C 0.243 174.936 174.700 -0.012 0.000 0.973 234 T CA -0.531 61.520 62.100 -0.081 0.000 0.996 234 T CB 0.850 69.610 68.868 -0.180 0.000 0.927 234 T HN 0.346 nan 8.240 nan 0.000 0.456 235 V N 5.242 125.166 119.914 0.018 0.000 2.498 235 V HA 0.218 4.337 4.120 -0.001 0.000 0.279 235 V C 1.005 177.157 176.094 0.096 0.000 1.048 235 V CA -0.273 62.056 62.300 0.048 0.000 0.967 235 V CB 0.951 32.796 31.823 0.038 0.000 0.988 235 V HN 0.844 nan 8.190 nan 0.000 0.473 236 L N 4.867 126.154 121.223 0.107 0.000 2.607 236 L HA 0.297 4.636 4.340 -0.001 0.000 0.228 236 L C 0.376 177.313 176.870 0.112 0.000 1.123 236 L CA 0.124 55.052 54.840 0.145 0.000 0.890 236 L CB -0.070 42.080 42.059 0.152 0.000 1.103 236 L HN 0.476 nan 8.230 nan 0.000 0.468 237 L N 0.954 122.230 121.223 0.087 0.000 2.426 237 L HA 0.105 4.444 4.340 -0.001 0.000 0.271 237 L C 0.414 177.319 176.870 0.058 0.000 1.169 237 L CA -0.531 54.354 54.840 0.074 0.000 0.836 237 L CB 0.249 42.346 42.059 0.063 0.000 1.112 237 L HN 0.151 nan 8.230 nan 0.000 0.465 238 D N 1.817 122.254 120.400 0.062 0.000 2.440 238 D HA -0.041 4.598 4.640 -0.001 0.000 0.269 238 D C 0.957 177.233 176.300 -0.040 0.000 1.249 238 D CA -0.457 53.559 54.000 0.027 0.000 1.055 238 D CB 0.317 41.165 40.800 0.080 0.000 1.104 238 D HN 0.624 nan 8.370 nan 0.000 0.561 239 E N -0.342 119.747 120.200 -0.186 0.000 2.333 239 E HA -0.176 4.173 4.350 -0.001 0.000 0.198 239 E C 1.182 177.537 176.600 -0.408 0.000 1.007 239 E CA 0.874 57.064 56.400 -0.350 0.000 0.845 239 E CB -0.607 28.785 29.700 -0.514 0.000 0.766 239 E HN 0.494 nan 8.360 nan 0.000 0.507 240 F N 0.691 120.648 119.950 0.011 0.000 2.693 240 F HA 0.397 4.924 4.527 -0.001 0.000 0.303 240 F C 1.598 177.407 175.800 0.014 0.000 1.097 240 F CA 0.272 58.279 58.000 0.011 0.000 1.330 240 F CB 0.475 39.480 39.000 0.009 0.000 1.067 240 F HN 0.154 nan 8.300 nan 0.000 0.565 241 G N 0.818 109.692 108.800 0.125 0.000 2.160 241 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.244 241 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.244 241 G C -0.328 174.633 174.900 0.103 0.000 1.022 241 G CA 0.108 45.264 45.100 0.092 0.000 0.741 241 G HN 0.187 nan 8.290 nan 0.000 0.508 242 V N 0.322 120.312 119.914 0.127 0.000 2.409 242 V HA 0.795 4.915 4.120 -0.001 0.000 0.291 242 V C 1.049 177.204 176.094 0.101 0.000 1.020 242 V CA -0.157 62.209 62.300 0.110 0.000 0.848 242 V CB 1.432 33.325 31.823 0.116 0.000 0.990 242 V HN 0.686 nan 8.190 nan 0.000 0.430 243 G N 4.864 113.719 108.800 0.092 0.000 2.557 243 G HA2 0.571 4.530 3.960 -0.001 0.000 0.292 243 G HA3 0.571 4.530 3.960 -0.001 0.000 0.292 243 G C -2.829 172.128 174.900 0.095 0.000 1.237 243 G CA -1.700 43.458 45.100 0.096 0.000 0.978 243 G HN 0.540 nan 8.290 nan 0.000 0.498 244 P HA 0.109 nan 4.420 nan 0.000 0.262 244 P C -0.528 176.834 177.300 0.103 0.000 1.182 244 P CA 0.404 63.562 63.100 0.098 0.000 0.761 244 P CB 0.452 32.218 31.700 0.110 0.000 0.795 245 L N 4.003 125.280 121.223 0.090 0.000 2.287 245 L HA 0.327 4.666 4.340 -0.001 0.000 0.287 245 L C -0.155 176.776 176.870 0.102 0.000 1.022 245 L CA -0.721 54.174 54.840 0.092 0.000 0.814 245 L CB 1.081 43.175 42.059 0.060 0.000 1.217 245 L HN 0.346 nan 8.230 nan 0.000 0.420 246 C N 3.524 122.908 119.300 0.140 0.000 2.383 246 C HA 0.162 4.621 4.460 -0.001 0.000 0.350 246 C C 0.799 175.866 174.990 0.128 0.000 1.173 246 C CA -1.002 58.109 59.018 0.154 0.000 1.645 246 C CB -1.245 26.614 27.740 0.198 0.000 2.221 246 C HN 0.652 nan 8.230 nan 0.000 0.528 247 K N 1.822 122.283 120.400 0.101 0.000 2.416 247 K HA 0.359 4.678 4.320 -0.001 0.000 0.283 247 K C 1.263 177.912 176.600 0.082 0.000 1.037 247 K CA 0.910 57.239 56.287 0.069 0.000 0.995 247 K CB 0.375 32.897 32.500 0.037 0.000 0.938 247 K HN 0.993 nan 8.250 nan 0.000 0.475 248 G N 3.323 112.159 108.800 0.060 0.000 2.179 248 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.257 248 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.257 248 G C -0.308 174.636 174.900 0.075 0.000 1.010 248 G CA 0.280 45.413 45.100 0.055 0.000 0.736 248 G HN 0.942 nan 8.290 nan 0.000 0.513 249 D N -0.903 119.567 120.400 0.116 0.000 2.723 249 D HA -0.147 4.492 4.640 -0.001 0.000 0.236 249 D C 0.023 176.378 176.300 0.092 0.000 1.138 249 D CA 1.522 55.628 54.000 0.177 0.000 0.676 249 D CB -1.368 39.551 40.800 0.199 0.000 1.069 249 D HN 0.661 nan 8.370 nan 0.000 0.430 250 N N 0.466 119.212 118.700 0.076 0.000 2.314 250 N HA 0.512 5.252 4.740 -0.001 0.000 0.294 250 N C -0.527 174.993 175.510 0.017 0.000 1.029 250 N CA -0.601 52.440 53.050 -0.015 0.000 0.845 250 N CB 2.160 40.628 38.487 -0.032 0.000 1.321 250 N HN 0.086 nan 8.380 nan 0.000 0.481 251 L N 2.747 123.907 121.223 -0.105 0.000 2.307 251 L HA 0.475 4.814 4.340 -0.001 0.000 0.284 251 L C -1.440 175.328 176.870 -0.169 0.000 1.023 251 L CA -0.472 54.337 54.840 -0.052 0.000 0.810 251 L CB 0.489 42.492 42.059 -0.093 0.000 1.231 251 L HN 0.380 nan 8.230 nan 0.000 0.423 252 Y N 5.622 125.883 120.300 -0.066 0.000 2.331 252 Y HA 0.585 5.134 4.550 -0.001 0.000 0.338 252 Y C -0.504 175.328 175.900 -0.112 0.000 0.976 252 Y CA -0.410 57.641 58.100 -0.082 0.000 1.137 252 Y CB 1.346 39.779 38.460 -0.046 0.000 1.172 252 Y HN 0.407 nan 8.280 nan 0.000 0.478 253 L N 3.425 124.576 121.223 -0.120 0.000 2.341 253 L HA 0.693 5.032 4.340 -0.001 0.000 0.278 253 L C -0.452 176.310 176.870 -0.180 0.000 1.005 253 L CA -0.520 54.119 54.840 -0.336 0.000 0.818 253 L CB 1.804 43.322 42.059 -0.902 0.000 1.259 253 L HN 0.523 nan 8.230 nan 0.000 0.418 254 S N 1.598 117.310 115.700 0.020 0.000 2.548 254 S HA 0.926 5.396 4.470 -0.001 0.000 0.286 254 S C -0.819 174.059 174.600 0.465 0.000 1.098 254 S CA -0.713 57.644 58.200 0.262 0.000 0.930 254 S CB 2.392 65.826 63.200 0.389 0.000 1.070 254 S HN 0.753 nan 8.310 nan 0.000 0.480 255 A N 1.373 124.505 122.820 0.519 0.000 2.589 255 A HA 0.793 5.113 4.320 -0.001 0.000 0.296 255 A C -1.731 176.103 177.584 0.417 0.000 1.062 255 A CA -0.644 51.716 52.037 0.539 0.000 0.686 255 A CB 1.283 20.596 19.000 0.521 0.000 1.282 255 A HN 0.678 nan 8.150 nan 0.000 0.404 256 V N 1.752 121.872 119.914 0.344 0.000 2.623 256 V HA 0.526 4.645 4.120 -0.001 0.000 0.304 256 V C -1.273 174.853 176.094 0.052 0.000 1.054 256 V CA -0.587 61.776 62.300 0.103 0.000 0.882 256 V CB 2.115 33.916 31.823 -0.036 0.000 1.002 256 V HN 0.873 nan 8.190 nan 0.000 0.424 257 D N 3.343 123.755 120.400 0.019 0.000 2.656 257 D HA 0.202 4.841 4.640 -0.001 0.000 0.303 257 D C -0.459 175.760 176.300 -0.135 0.000 1.199 257 D CA -0.034 53.946 54.000 -0.033 0.000 0.797 257 D CB 2.093 43.001 40.800 0.181 0.000 1.170 257 D HN 0.276 nan 8.370 nan 0.000 0.509 258 V N 1.378 121.151 119.914 -0.236 0.000 2.415 258 V HA -0.032 4.088 4.120 -0.001 0.000 0.267 258 V C 1.529 177.511 176.094 -0.186 0.000 1.042 258 V CA -0.179 62.024 62.300 -0.163 0.000 1.000 258 V CB 0.853 32.537 31.823 -0.231 0.000 1.015 258 V HN 0.575 nan 8.190 nan 0.000 0.478 259 C N 3.854 123.151 119.300 -0.004 0.000 2.563 259 C HA 0.531 4.990 4.460 -0.001 0.000 0.268 259 C C 1.454 176.540 174.990 0.161 0.000 1.365 259 C CA 0.547 59.631 59.018 0.110 0.000 1.754 259 C CB -1.380 26.441 27.740 0.135 0.000 1.932 259 C HN 1.175 nan 8.230 nan 0.000 0.536 260 G N -0.385 108.545 108.800 0.216 0.000 2.302 260 G HA2 0.200 4.159 3.960 -0.001 0.000 0.264 260 G HA3 0.200 4.159 3.960 -0.001 0.000 0.264 260 G C -1.419 173.636 174.900 0.260 0.000 1.335 260 G CA -0.773 44.478 45.100 0.252 0.000 0.982 260 G HN 0.067 nan 8.290 nan 0.000 0.473 261 M N 0.398 120.059 119.600 0.103 0.000 2.456 261 M HA 0.570 5.049 4.480 -0.001 0.000 0.324 261 M C -0.909 175.459 176.300 0.113 0.000 1.124 261 M CA -0.561 54.747 55.300 0.012 0.000 0.959 261 M CB 2.604 35.066 32.600 -0.230 0.000 1.692 261 M HN 0.494 nan 8.290 nan 0.000 0.444 262 F N 1.488 121.458 119.950 0.033 0.000 2.404 262 F HA 0.451 4.977 4.527 -0.000 0.000 0.345 262 F C -0.428 175.388 175.800 0.026 0.000 1.110 262 F CA -0.226 57.819 58.000 0.074 0.000 1.130 262 F CB 1.036 40.173 39.000 0.229 0.000 1.129 262 F HN 0.423 nan 8.300 nan 0.000 0.500 263 T N 6.263 120.367 114.554 -0.750 0.000 2.743 263 T HA 0.214 4.563 4.350 -0.001 0.000 0.292 263 T C -0.305 173.774 174.700 -1.034 0.000 0.972 263 T CA -0.794 60.904 62.100 -0.670 0.000 0.967 263 T CB 0.426 69.084 68.868 -0.350 0.000 0.926 263 T HN 0.703 nan 8.240 nan 0.000 0.459 264 N N 2.598 120.860 118.700 -0.731 0.000 2.364 264 N HA 0.243 4.983 4.740 -0.001 0.000 0.264 264 N C 1.240 176.600 175.510 -0.251 0.000 1.263 264 N CA -0.783 51.983 53.050 -0.473 0.000 0.959 264 N CB 0.655 39.031 38.487 -0.185 0.000 1.204 264 N HN 0.324 nan 8.380 nan 0.000 0.550 265 R N -0.744 119.676 120.500 -0.133 0.000 2.134 265 R HA -0.201 4.139 4.340 -0.001 0.000 0.248 265 R C 1.880 178.128 176.300 -0.086 0.000 1.143 265 R CA 2.368 58.416 56.100 -0.086 0.000 0.957 265 R CB -0.775 29.499 30.300 -0.044 0.000 0.867 265 R HN 0.860 nan 8.270 nan 0.000 0.441 266 S N -1.406 114.244 115.700 -0.082 0.000 2.474 266 S HA 0.011 4.480 4.470 -0.001 0.000 0.235 266 S C 1.506 176.057 174.600 -0.082 0.000 0.997 266 S CA 0.954 59.112 58.200 -0.069 0.000 0.949 266 S CB 0.439 63.605 63.200 -0.057 0.000 0.766 266 S HN 0.615 nan 8.310 nan 0.000 0.517 267 G N 0.981 109.712 108.800 -0.115 0.000 2.195 267 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.224 267 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.224 267 G C 0.225 175.046 174.900 -0.132 0.000 0.990 267 G CA 0.110 45.137 45.100 -0.122 0.000 0.639 267 G HN 1.407 nan 8.290 nan 0.000 0.514 268 S N 0.012 115.638 115.700 -0.123 0.000 2.572 268 S HA 0.624 5.093 4.470 -0.001 0.000 0.279 268 S C -0.071 174.438 174.600 -0.152 0.000 1.341 268 S CA 0.211 58.342 58.200 -0.115 0.000 1.043 268 S CB 1.587 64.739 63.200 -0.080 0.000 0.887 268 S HN 0.562 nan 8.310 nan 0.000 0.516 269 Q N 1.248 120.960 119.800 -0.147 0.000 2.365 269 Q HA 0.448 4.787 4.340 -0.001 0.000 0.269 269 Q C -1.064 174.853 176.000 -0.138 0.000 1.061 269 Q CA -0.606 55.093 55.803 -0.174 0.000 0.816 269 Q CB 2.295 30.894 28.738 -0.232 0.000 1.325 269 Q HN 0.739 nan 8.270 nan 0.000 0.446 270 Q N 1.074 120.856 119.800 -0.029 0.000 2.356 270 Q HA 0.331 4.671 4.340 -0.001 0.000 0.270 270 Q C -1.335 174.731 176.000 0.109 0.000 1.058 270 Q CA -0.675 55.178 55.803 0.084 0.000 0.802 270 Q CB 1.991 30.930 28.738 0.335 0.000 1.303 270 Q HN 0.491 nan 8.270 nan 0.000 0.444 271 W N 1.635 123.019 121.300 0.141 0.000 2.193 271 W HA 0.193 4.852 4.660 -0.001 0.000 0.338 271 W C 0.595 177.140 176.519 0.042 0.000 1.310 271 W CA 0.039 57.433 57.345 0.081 0.000 1.243 271 W CB 0.410 29.899 29.460 0.048 0.000 1.165 271 W HN 0.314 nan 8.180 nan 0.000 0.566 272 R N 2.276 122.908 120.500 0.221 0.000 2.480 272 R HA 0.636 4.975 4.340 -0.001 0.000 0.306 272 R C -0.335 175.936 176.300 -0.047 0.000 0.958 272 R CA -0.578 55.462 56.100 -0.100 0.000 0.861 272 R CB 1.004 31.167 30.300 -0.228 0.000 1.171 272 R HN 0.551 nan 8.270 nan 0.000 0.445 273 G N 3.106 111.843 108.800 -0.106 0.000 2.511 273 G HA2 0.698 4.657 3.960 -0.001 0.000 0.318 273 G HA3 0.698 4.657 3.960 -0.001 0.000 0.318 273 G C -1.350 173.518 174.900 -0.054 0.000 1.210 273 G CA -0.638 44.435 45.100 -0.045 0.000 0.969 273 G HN 0.444 nan 8.290 nan 0.000 0.484 274 L N -0.009 121.218 121.223 0.008 0.000 2.350 274 L HA 0.467 4.806 4.340 -0.001 0.000 0.260 274 L C 0.383 177.291 176.870 0.064 0.000 1.015 274 L CA -0.929 53.921 54.840 0.017 0.000 0.821 274 L CB 2.356 44.427 42.059 0.020 0.000 1.370 274 L HN 0.480 nan 8.230 nan 0.000 0.416 275 S N 0.575 116.314 115.700 0.066 0.000 2.600 275 S HA 0.360 4.830 4.470 -0.001 0.000 0.265 275 S C -0.246 174.437 174.600 0.137 0.000 1.325 275 S CA -0.352 57.925 58.200 0.129 0.000 1.002 275 S CB 0.832 64.104 63.200 0.121 0.000 0.921 275 S HN 0.470 nan 8.310 nan 0.000 0.554 276 R N 0.848 121.474 120.500 0.211 0.000 2.513 276 R HA 0.325 4.665 4.340 -0.001 0.000 0.301 276 R C -1.612 174.832 176.300 0.240 0.000 0.968 276 R CA -0.645 55.544 56.100 0.148 0.000 0.872 276 R CB 0.836 31.194 30.300 0.096 0.000 1.177 276 R HN 0.747 nan 8.270 nan 0.000 0.444 277 Y N 4.573 124.865 120.300 -0.013 0.000 2.309 277 Y HA 0.377 4.927 4.550 -0.001 0.000 0.327 277 Y C -1.511 174.297 175.900 -0.154 0.000 1.172 277 Y CA 0.074 58.196 58.100 0.037 0.000 1.280 277 Y CB 0.638 39.082 38.460 -0.027 0.000 1.234 277 Y HN 0.495 nan 8.280 nan 0.000 0.512 278 F N 5.609 125.142 119.950 -0.695 0.000 2.529 278 F HA 0.437 4.963 4.527 -0.001 0.000 0.320 278 F C -0.511 174.750 175.800 -0.898 0.000 1.118 278 F CA -0.976 56.644 58.000 -0.632 0.000 0.915 278 F CB 1.894 40.707 39.000 -0.311 0.000 1.161 278 F HN 0.353 nan 8.300 nan 0.000 0.445 279 K N 3.845 123.946 120.400 -0.498 0.000 2.502 279 K HA 0.707 5.027 4.320 -0.001 0.000 0.254 279 K C -1.996 174.549 176.600 -0.092 0.000 0.947 279 K CA -0.437 55.696 56.287 -0.257 0.000 0.834 279 K CB 1.711 34.142 32.500 -0.114 0.000 1.112 279 K HN 0.519 nan 8.250 nan 0.000 0.427 280 V N 4.408 124.285 119.914 -0.060 0.000 2.448 280 V HA 0.297 4.417 4.120 -0.001 0.000 0.295 280 V C -0.434 175.637 176.094 -0.038 0.000 1.025 280 V CA -0.917 61.369 62.300 -0.023 0.000 0.859 280 V CB 1.706 33.527 31.823 -0.004 0.000 0.988 280 V HN 0.719 nan 8.190 nan 0.000 0.431 281 Q N 4.358 124.152 119.800 -0.009 0.000 2.257 281 Q HA 0.674 5.014 4.340 -0.001 0.000 0.255 281 Q C -1.312 174.701 176.000 0.023 0.000 0.920 281 Q CA -0.473 55.328 55.803 -0.004 0.000 0.927 281 Q CB 2.441 31.189 28.738 0.017 0.000 1.229 281 Q HN 0.525 nan 8.270 nan 0.000 0.433 282 L N 2.230 123.464 121.223 0.019 0.000 2.354 282 L HA 0.615 4.955 4.340 -0.001 0.000 0.264 282 L C -0.152 176.891 176.870 0.287 0.000 1.008 282 L CA -0.759 54.154 54.840 0.122 0.000 0.819 282 L CB 1.876 43.964 42.059 0.048 0.000 1.339 282 L HN 0.550 nan 8.230 nan 0.000 0.420 283 R N 0.110 120.833 120.500 0.371 0.000 2.854 283 R HA 0.665 5.004 4.340 -0.001 0.000 0.271 283 R C -1.234 175.200 176.300 0.223 0.000 0.994 283 R CA -1.059 55.242 56.100 0.334 0.000 0.945 283 R CB 1.648 32.044 30.300 0.161 0.000 1.194 283 R HN 0.368 nan 8.270 nan 0.000 0.476 284 K N 1.596 121.966 120.400 -0.051 0.000 2.322 284 K HA 0.188 4.508 4.320 -0.001 0.000 0.283 284 K C -0.399 176.112 176.600 -0.148 0.000 1.042 284 K CA -0.251 55.839 56.287 -0.328 0.000 0.958 284 K CB 1.098 33.330 32.500 -0.447 0.000 0.984 284 K HN 0.425 nan 8.250 nan 0.000 0.473 285 R N 2.243 122.657 120.500 -0.143 0.000 2.575 285 R HA 0.212 4.552 4.340 -0.001 0.000 0.293 285 R C -1.016 175.231 176.300 -0.088 0.000 0.983 285 R CA -0.760 55.295 56.100 -0.075 0.000 0.887 285 R CB 1.307 31.594 30.300 -0.022 0.000 1.184 285 R HN 0.496 nan 8.270 nan 0.000 0.445 286 R N 3.040 123.499 120.500 -0.069 0.000 2.340 286 R HA 0.420 4.759 4.340 -0.001 0.000 0.300 286 R C -1.116 175.157 176.300 -0.046 0.000 1.069 286 R CA -0.279 55.783 56.100 -0.063 0.000 0.984 286 R CB 0.920 31.187 30.300 -0.055 0.000 1.003 286 R HN 0.372 nan 8.270 nan 0.000 0.459 287 V N 3.525 123.412 119.914 -0.045 0.000 2.962 287 V HA 0.351 4.470 4.120 -0.001 0.000 0.313 287 V C -0.877 175.197 176.094 -0.034 0.000 1.099 287 V CA -0.956 61.323 62.300 -0.035 0.000 0.971 287 V CB 2.119 33.924 31.823 -0.030 0.000 1.028 287 V HN 0.644 nan 8.190 nan 0.000 0.430 288 K N 3.043 123.425 120.400 -0.030 0.000 2.182 288 K HA 0.711 5.030 4.320 -0.001 0.000 0.262 288 K C 0.268 176.853 176.600 -0.026 0.000 0.957 288 K CA 1.042 57.313 56.287 -0.028 0.000 0.842 288 K CB 0.833 33.317 32.500 -0.027 0.000 1.099 288 K HN 1.349 nan 8.250 nan 0.000 0.438 289 N N 0.000 118.686 118.700 -0.023 0.000 1.763 289 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 289 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 289 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667