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 1op3_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.625 176.600 0.042 0.000 1.382 1 E CA 0.000 56.415 56.400 0.024 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 V N 2.862 122.792 119.914 0.027 0.000 2.673 2 V HA 0.088 4.208 4.120 -0.000 0.000 0.303 2 V C 0.046 176.182 176.094 0.071 0.000 1.046 2 V CA 0.851 63.181 62.300 0.051 0.000 1.126 2 V CB 0.986 32.723 31.823 -0.144 0.000 0.934 2 V HN 0.560 nan 8.190 nan 0.000 0.487 3 Q N 3.513 123.409 119.800 0.161 0.000 2.379 3 Q HA 0.717 5.057 4.340 -0.000 0.000 0.278 3 Q C -1.847 174.251 176.000 0.164 0.000 1.068 3 Q CA -0.805 55.073 55.803 0.124 0.000 0.816 3 Q CB 2.634 31.422 28.738 0.083 0.000 1.387 3 Q HN 0.528 nan 8.270 nan 0.000 0.413 4 L N 0.773 122.065 121.223 0.115 0.000 2.388 4 L HA 0.757 5.097 4.340 -0.000 0.000 0.264 4 L C -1.205 175.706 176.870 0.069 0.000 0.998 4 L CA -0.778 54.108 54.840 0.076 0.000 0.817 4 L CB 2.338 44.426 42.059 0.048 0.000 1.338 4 L HN 0.334 nan 8.230 nan 0.000 0.414 5 V N 0.713 120.658 119.914 0.053 0.000 2.569 5 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 5 V C -0.711 175.434 176.094 0.086 0.000 1.044 5 V CA -0.792 61.553 62.300 0.076 0.000 0.874 5 V CB 1.817 33.683 31.823 0.071 0.000 1.002 5 V HN 0.684 nan 8.190 nan 0.000 0.424 6 E N 1.855 122.125 120.200 0.117 0.000 2.313 6 E HA 0.731 5.081 4.350 -0.000 0.000 0.272 6 E C -0.398 176.277 176.600 0.126 0.000 1.038 6 E CA -0.151 56.352 56.400 0.172 0.000 0.863 6 E CB 1.380 31.239 29.700 0.265 0.000 1.060 6 E HN 0.665 nan 8.360 nan 0.000 0.402 7 S N 0.214 115.984 115.700 0.118 0.000 2.599 7 S HA 0.721 5.190 4.470 -0.000 0.000 0.287 7 S C 0.508 175.118 174.600 0.018 0.000 1.105 7 S CA -0.337 57.895 58.200 0.053 0.000 0.899 7 S CB 1.848 65.065 63.200 0.029 0.000 1.100 7 S HN 0.797 nan 8.310 nan 0.000 0.482 8 G N 0.534 109.324 108.800 -0.016 0.000 2.184 8 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.206 8 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.206 8 G C 0.429 175.274 174.900 -0.093 0.000 0.995 8 G CA -0.263 44.802 45.100 -0.059 0.000 0.651 8 G HN 1.115 nan 8.290 nan 0.000 0.511 9 G N -0.224 108.533 108.800 -0.072 0.000 2.664 9 G HA2 0.702 4.662 3.960 -0.000 0.000 0.242 9 G HA3 0.702 4.662 3.960 -0.000 0.000 0.242 9 G C 0.662 175.520 174.900 -0.071 0.000 1.225 9 G CA 1.067 46.116 45.100 -0.086 0.000 0.849 9 G HN 1.693 nan 8.290 nan 0.000 0.581 10 G N -1.121 107.635 108.800 -0.074 0.000 2.336 10 G HA2 0.412 4.371 3.960 -0.000 0.000 0.286 10 G HA3 0.412 4.371 3.960 -0.000 0.000 0.286 10 G C -1.800 173.064 174.900 -0.061 0.000 1.269 10 G CA -0.961 44.103 45.100 -0.060 0.000 0.873 10 G HN 0.706 nan 8.290 nan 0.000 0.494 11 L N 0.684 121.870 121.223 -0.061 0.000 2.289 11 L HA 0.695 5.035 4.340 -0.000 0.000 0.285 11 L C 0.224 177.048 176.870 -0.076 0.000 1.049 11 L CA -0.466 54.337 54.840 -0.062 0.000 0.804 11 L CB 1.456 43.476 42.059 -0.065 0.000 1.195 11 L HN 0.495 nan 8.230 nan 0.000 0.428 12 V N 1.632 121.504 119.914 -0.070 0.000 2.962 12 V HA 0.534 4.654 4.120 -0.000 0.000 0.313 12 V C -0.212 175.844 176.094 -0.062 0.000 1.099 12 V CA -1.316 60.942 62.300 -0.070 0.000 0.971 12 V CB 1.923 33.709 31.823 -0.062 0.000 1.028 12 V HN 0.538 nan 8.190 nan 0.000 0.430 13 K N 1.712 122.071 120.400 -0.068 0.000 2.144 13 K HA 0.698 5.018 4.320 -0.000 0.000 0.270 13 K C 0.268 176.879 176.600 0.019 0.000 1.005 13 K CA -0.270 55.986 56.287 -0.051 0.000 0.932 13 K CB 1.502 33.932 32.500 -0.117 0.000 1.021 13 K HN 0.959 nan 8.250 nan 0.000 0.462 14 A N 1.249 124.088 122.820 0.032 0.000 2.567 14 A HA 0.295 4.615 4.320 -0.000 0.000 0.240 14 A C 1.243 178.871 177.584 0.075 0.000 1.053 14 A CA 1.117 53.185 52.037 0.051 0.000 0.755 14 A CB -0.806 18.223 19.000 0.049 0.000 0.978 14 A HN 0.962 nan 8.150 nan 0.000 0.507 15 G N 1.495 110.334 108.800 0.064 0.000 2.213 15 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.236 15 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.236 15 G C 0.990 175.929 174.900 0.066 0.000 0.991 15 G CA 0.493 45.633 45.100 0.066 0.000 0.629 15 G HN 1.957 nan 8.290 nan 0.000 0.517 16 G N -0.296 108.545 108.800 0.068 0.000 2.588 16 G HA2 0.592 4.552 3.960 -0.000 0.000 0.281 16 G HA3 0.592 4.552 3.960 -0.000 0.000 0.281 16 G C -0.019 174.883 174.900 0.005 0.000 1.236 16 G CA 0.727 45.860 45.100 0.056 0.000 0.969 16 G HN 0.938 nan 8.290 nan 0.000 0.504 17 S N -1.283 114.406 115.700 -0.020 0.000 2.536 17 S HA 0.686 5.155 4.470 -0.000 0.000 0.298 17 S C -1.161 173.371 174.600 -0.113 0.000 1.083 17 S CA -0.399 57.756 58.200 -0.075 0.000 0.995 17 S CB 1.786 64.945 63.200 -0.068 0.000 1.058 17 S HN 0.598 nan 8.310 nan 0.000 0.488 18 L N 2.295 123.404 121.223 -0.190 0.000 2.513 18 L HA 0.680 5.020 4.340 -0.000 0.000 0.261 18 L C -2.134 174.561 176.870 -0.293 0.000 0.945 18 L CA -0.322 54.387 54.840 -0.219 0.000 0.848 18 L CB 1.540 43.454 42.059 -0.241 0.000 1.334 18 L HN 0.651 nan 8.230 nan 0.000 0.407 19 I N 4.697 125.125 120.570 -0.237 0.000 2.433 19 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 19 I C -0.684 175.300 176.117 -0.222 0.000 1.001 19 I CA -0.218 60.938 61.300 -0.240 0.000 1.119 19 I CB 1.715 39.629 38.000 -0.143 0.000 1.289 19 I HN 0.396 nan 8.210 nan 0.000 0.438 20 L N 4.769 125.804 121.223 -0.313 0.000 2.334 20 L HA 0.770 5.110 4.340 -0.000 0.000 0.272 20 L C 0.038 176.873 176.870 -0.057 0.000 1.020 20 L CA -0.527 54.155 54.840 -0.263 0.000 0.812 20 L CB 1.858 43.573 42.059 -0.573 0.000 1.264 20 L HN 0.727 nan 8.230 nan 0.000 0.439 21 S N -0.167 115.573 115.700 0.066 0.000 2.599 21 S HA 0.672 5.142 4.470 -0.000 0.000 0.287 21 S C -1.072 173.656 174.600 0.214 0.000 1.105 21 S CA -0.818 57.400 58.200 0.029 0.000 0.899 21 S CB 2.024 65.107 63.200 -0.195 0.000 1.100 21 S HN 0.729 nan 8.310 nan 0.000 0.482 22 c N 1.511 120.183 118.600 0.119 0.000 2.481 22 c HA 0.897 5.467 4.570 -0.000 0.000 0.324 22 c C 0.476 174.632 174.090 0.110 0.000 1.170 22 c CA 0.348 56.720 56.329 0.072 0.000 1.361 22 c CB 0.331 42.748 42.510 -0.156 0.000 1.977 22 c HN 1.282 nan 8.230 nan 0.000 0.459 23 G N 3.220 112.094 108.800 0.123 0.000 2.537 23 G HA2 0.807 4.767 3.960 -0.000 0.000 0.323 23 G HA3 0.807 4.767 3.960 -0.000 0.000 0.323 23 G C -0.704 174.129 174.900 -0.111 0.000 1.207 23 G CA 0.002 45.127 45.100 0.043 0.000 0.976 23 G HN 1.756 nan 8.290 nan 0.000 0.487 24 V N -2.794 116.966 119.914 -0.257 0.000 3.160 24 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 24 V C -0.408 175.558 176.094 -0.214 0.000 1.181 24 V CA -0.908 61.237 62.300 -0.257 0.000 1.047 24 V CB 1.681 33.126 31.823 -0.630 0.000 1.068 24 V HN 0.783 nan 8.190 nan 0.000 0.441 25 S N 1.958 117.602 115.700 -0.093 0.000 2.547 25 S HA 0.644 5.114 4.470 -0.000 0.000 0.281 25 S C -0.158 174.480 174.600 0.064 0.000 1.118 25 S CA -0.293 57.883 58.200 -0.040 0.000 0.947 25 S CB 1.243 64.449 63.200 0.009 0.000 1.053 25 S HN 1.088 nan 8.310 nan 0.000 0.482 26 N N 0.419 119.136 118.700 0.028 0.000 2.925 26 N HA -0.161 4.579 4.740 -0.000 0.000 0.244 26 N C -0.551 175.089 175.510 0.217 0.000 1.000 26 N CA 1.676 54.785 53.050 0.098 0.000 0.895 26 N CB -1.719 36.827 38.487 0.098 0.000 1.119 26 N HN 0.719 nan 8.380 nan 0.000 0.569 27 F N -1.978 117.939 119.950 -0.055 0.000 2.713 27 F HA 0.752 5.279 4.527 -0.000 0.000 0.311 27 F C -0.815 174.956 175.800 -0.049 0.000 1.141 27 F CA -1.300 56.676 58.000 -0.040 0.000 0.939 27 F CB 1.039 40.007 39.000 -0.054 0.000 1.325 27 F HN -0.363 nan 8.300 nan 0.000 0.453 28 R N 2.792 123.275 120.500 -0.029 0.000 2.346 28 R HA 0.393 4.733 4.340 -0.000 0.000 0.311 28 R C 0.953 177.235 176.300 -0.030 0.000 0.983 28 R CA -0.516 55.494 56.100 -0.149 0.000 0.880 28 R CB 1.434 31.718 30.300 -0.028 0.000 1.100 28 R HN 1.037 nan 8.270 nan 0.000 0.453 29 I N -0.384 120.064 120.570 -0.204 0.000 2.830 29 I HA -0.175 3.995 4.170 -0.000 0.000 0.263 29 I C 1.658 177.864 176.117 0.148 0.000 1.230 29 I CA 1.234 62.548 61.300 0.024 0.000 1.480 29 I CB -0.148 37.779 38.000 -0.121 0.000 1.095 29 I HN 0.450 nan 8.210 nan 0.000 0.455 30 S N 2.344 118.082 115.700 0.064 0.000 2.383 30 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 30 S C 2.024 176.644 174.600 0.032 0.000 1.030 30 S CA 0.955 59.179 58.200 0.040 0.000 1.002 30 S CB -0.723 62.484 63.200 0.012 0.000 0.829 30 S HN 0.610 nan 8.310 nan 0.000 0.467 31 A N 0.553 123.381 122.820 0.013 0.000 2.278 31 A HA 0.337 4.657 4.320 -0.000 0.000 0.212 31 A C 0.089 177.501 177.584 -0.288 0.000 1.213 31 A CA -0.220 51.736 52.037 -0.134 0.000 0.840 31 A CB -0.393 18.493 19.000 -0.189 0.000 0.866 31 A HN 0.679 nan 8.150 nan 0.000 0.489 32 H N -1.185 117.909 119.070 0.039 0.000 2.524 32 H HA 0.408 4.964 4.556 -0.000 0.000 0.353 32 H C -0.168 175.157 175.328 -0.005 0.000 1.136 32 H CA -0.327 55.731 56.048 0.017 0.000 1.193 32 H CB 1.222 31.004 29.762 0.033 0.000 1.558 32 H HN 0.029 nan 8.280 nan 0.000 0.515 33 T N 4.709 119.316 114.554 0.089 0.000 2.888 33 T HA 0.128 4.478 4.350 -0.000 0.000 0.301 33 T C 0.155 174.838 174.700 -0.029 0.000 1.001 33 T CA -0.083 62.040 62.100 0.039 0.000 1.147 33 T CB -0.010 68.882 68.868 0.040 0.000 0.931 33 T HN 0.254 nan 8.240 nan 0.000 0.541 34 M N 3.851 123.413 119.600 -0.062 0.000 2.508 34 M HA 0.451 4.931 4.480 -0.000 0.000 0.327 34 M C 0.117 176.278 176.300 -0.232 0.000 1.160 34 M CA -0.677 54.511 55.300 -0.187 0.000 0.980 34 M CB 1.609 34.118 32.600 -0.151 0.000 1.693 34 M HN 0.503 nan 8.290 nan 0.000 0.452 35 N N 0.832 119.273 118.700 -0.431 0.000 2.262 35 N HA 0.495 5.235 4.740 -0.000 0.000 0.295 35 N C -1.818 173.405 175.510 -0.478 0.000 1.161 35 N CA -0.404 52.440 53.050 -0.344 0.000 0.767 35 N CB 2.300 40.486 38.487 -0.501 0.000 1.499 35 N HN 0.545 nan 8.380 nan 0.000 0.476 36 W N 0.748 121.968 121.300 -0.132 0.000 2.573 36 W HA 0.602 5.262 4.660 -0.000 0.000 0.326 36 W C -0.346 176.150 176.519 -0.040 0.000 1.049 36 W CA -0.517 56.806 57.345 -0.037 0.000 1.220 36 W CB 1.416 30.901 29.460 0.042 0.000 1.373 36 W HN -0.012 nan 8.180 nan 0.000 0.507 37 V N 3.605 123.733 119.914 0.357 0.000 2.876 37 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 37 V C -0.395 175.920 176.094 0.369 0.000 1.085 37 V CA -1.452 61.075 62.300 0.378 0.000 0.945 37 V CB 2.065 34.214 31.823 0.543 0.000 1.017 37 V HN 0.579 nan 8.190 nan 0.000 0.428 38 R N 2.431 123.030 120.500 0.166 0.000 2.750 38 R HA 0.772 5.112 4.340 -0.000 0.000 0.281 38 R C -0.884 175.493 176.300 0.128 0.000 0.972 38 R CA -0.979 55.077 56.100 -0.075 0.000 0.912 38 R CB 2.475 32.327 30.300 -0.746 0.000 1.187 38 R HN 0.661 nan 8.270 nan 0.000 0.464 39 R N 2.535 123.138 120.500 0.172 0.000 2.265 39 R HA 0.281 4.621 4.340 -0.000 0.000 0.328 39 R C -0.111 176.228 176.300 0.066 0.000 0.969 39 R CA -0.647 55.562 56.100 0.183 0.000 0.832 39 R CB 1.415 31.898 30.300 0.305 0.000 1.139 39 R HN 0.642 nan 8.270 nan 0.000 0.457 40 V N 2.778 122.724 119.914 0.053 0.000 2.953 40 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 40 V C -1.875 174.246 176.094 0.045 0.000 1.073 40 V CA -1.687 60.636 62.300 0.038 0.000 1.064 40 V CB 1.180 33.026 31.823 0.037 0.000 1.047 40 V HN 0.685 nan 8.190 nan 0.000 0.478 41 P HA -0.056 nan 4.420 nan 0.000 0.218 41 P C 1.506 178.826 177.300 0.033 0.000 1.146 41 P CA 1.912 65.034 63.100 0.038 0.000 0.813 41 P CB -0.082 31.639 31.700 0.035 0.000 0.778 42 G N -1.855 106.965 108.800 0.033 0.000 2.679 42 G HA2 0.137 4.097 3.960 -0.000 0.000 0.212 42 G HA3 0.137 4.097 3.960 -0.000 0.000 0.212 42 G C 1.212 176.128 174.900 0.027 0.000 1.137 42 G CA 0.725 45.842 45.100 0.028 0.000 0.787 42 G HN 0.446 nan 8.290 nan 0.000 0.534 43 G N -1.573 107.247 108.800 0.034 0.000 2.238 43 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 43 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 43 G C 0.755 175.674 174.900 0.032 0.000 0.996 43 G CA 0.162 45.281 45.100 0.031 0.000 0.632 43 G HN 1.073 nan 8.290 nan 0.000 0.503 44 G N 0.004 108.827 108.800 0.038 0.000 2.507 44 G HA2 0.613 4.573 3.960 -0.000 0.000 0.271 44 G HA3 0.613 4.573 3.960 -0.000 0.000 0.271 44 G C 0.121 175.063 174.900 0.071 0.000 1.189 44 G CA -0.553 44.573 45.100 0.044 0.000 0.859 44 G HN 0.616 nan 8.290 nan 0.000 0.542 45 L N 0.524 121.797 121.223 0.083 0.000 2.334 45 L HA 0.444 4.784 4.340 -0.000 0.000 0.277 45 L C 0.129 177.097 176.870 0.163 0.000 1.075 45 L CA -0.379 54.547 54.840 0.143 0.000 0.804 45 L CB 1.411 43.567 42.059 0.162 0.000 1.174 45 L HN 0.498 nan 8.230 nan 0.000 0.438 46 E N 1.746 122.061 120.200 0.192 0.000 2.241 46 E HA 0.121 4.471 4.350 -0.000 0.000 0.263 46 E C -1.519 175.251 176.600 0.283 0.000 0.882 46 E CA -0.690 55.833 56.400 0.205 0.000 0.769 46 E CB 2.027 31.802 29.700 0.124 0.000 1.185 46 E HN 0.421 nan 8.360 nan 0.000 0.415 47 W N 4.359 125.762 121.300 0.173 0.000 2.210 47 W HA 0.109 4.769 4.660 -0.000 0.000 0.330 47 W C -0.192 176.445 176.519 0.197 0.000 1.334 47 W CA 0.217 57.693 57.345 0.218 0.000 1.227 47 W CB 0.654 30.235 29.460 0.201 0.000 1.178 47 W HN 0.346 nan 8.180 nan 0.000 0.560 48 V N 4.545 124.057 119.914 -0.669 0.000 2.854 48 V HA 0.493 4.613 4.120 -0.000 0.000 0.236 48 V C 0.655 176.182 176.094 -0.945 0.000 1.157 48 V CA 0.811 62.812 62.300 -0.499 0.000 1.187 48 V CB -0.432 31.402 31.823 0.018 0.000 0.949 48 V HN 0.730 nan 8.190 nan 0.000 0.488 49 A N -0.078 122.081 122.820 -1.101 0.000 2.608 49 A HA 0.777 5.097 4.320 -0.000 0.000 0.292 49 A C -0.737 176.686 177.584 -0.269 0.000 1.066 49 A CA 0.246 51.848 52.037 -0.724 0.000 0.676 49 A CB 1.730 20.647 19.000 -0.138 0.000 1.277 49 A HN 0.507 nan 8.150 nan 0.000 0.413 50 S N 0.347 116.045 115.700 -0.003 0.000 2.588 50 S HA 0.879 5.349 4.470 -0.000 0.000 0.275 50 S C -0.659 173.930 174.600 -0.020 0.000 1.130 50 S CA -0.438 57.854 58.200 0.153 0.000 0.855 50 S CB 1.466 64.919 63.200 0.423 0.000 1.116 50 S HN 1.779 nan 8.310 nan 0.000 0.472 51 I N 0.850 121.427 120.570 0.012 0.000 3.343 51 I HA 0.648 4.818 4.170 -0.000 0.000 0.315 51 I C -0.581 175.560 176.117 0.040 0.000 1.153 51 I CA -0.822 60.480 61.300 0.003 0.000 0.952 51 I CB 2.269 40.287 38.000 0.030 0.000 1.287 51 I HN 1.010 nan 8.210 nan 0.000 0.472 52 T N 0.098 114.683 114.554 0.052 0.000 2.889 52 T HA 0.349 4.699 4.350 -0.000 0.000 0.291 52 T C 0.422 175.150 174.700 0.047 0.000 0.995 52 T CA 0.190 62.315 62.100 0.041 0.000 1.092 52 T CB 1.288 70.166 68.868 0.018 0.000 0.954 52 T HN 0.775 nan 8.240 nan 0.000 0.506 53 S N 1.156 116.883 115.700 0.044 0.000 3.270 53 S HA -0.236 4.233 4.470 -0.000 0.000 0.293 53 S C 0.883 175.519 174.600 0.060 0.000 1.278 53 S CA 0.800 59.028 58.200 0.046 0.000 1.038 53 S CB -2.281 60.943 63.200 0.039 0.000 1.218 53 S HN 1.515 nan 8.310 nan 0.000 0.659 54 S N -0.798 114.943 115.700 0.068 0.000 3.549 54 S HA -0.285 4.185 4.470 -0.000 0.000 0.366 54 S C 1.379 176.038 174.600 0.098 0.000 1.012 54 S CA 1.456 59.703 58.200 0.079 0.000 1.141 54 S CB -2.190 61.056 63.200 0.076 0.000 0.910 54 S HN 1.189 nan 8.310 nan 0.000 0.471 55 T N -2.854 111.765 114.554 0.109 0.000 2.881 55 T HA -0.007 4.343 4.350 -0.000 0.000 0.270 55 T C 0.251 175.089 174.700 0.230 0.000 1.068 55 T CA 1.299 63.478 62.100 0.132 0.000 1.131 55 T CB -0.083 68.847 68.868 0.103 0.000 0.871 55 T HN 0.671 nan 8.240 nan 0.000 0.479 56 Y N 0.884 121.215 120.300 0.052 0.000 2.482 56 Y HA 0.539 5.089 4.550 -0.000 0.000 0.334 56 Y C -1.481 174.451 175.900 0.053 0.000 1.091 56 Y CA -2.015 56.120 58.100 0.059 0.000 1.027 56 Y CB 1.513 40.005 38.460 0.054 0.000 1.306 56 Y HN -0.011 nan 8.280 nan 0.000 0.446 57 R N 3.834 124.020 120.500 -0.523 0.000 2.393 57 R HA 0.391 4.731 4.340 -0.000 0.000 0.315 57 R C -1.662 174.019 176.300 -1.031 0.000 0.952 57 R CA -0.945 54.812 56.100 -0.572 0.000 0.842 57 R CB 1.620 31.790 30.300 -0.216 0.000 1.163 57 R HN 0.545 nan 8.270 nan 0.000 0.450 58 D N 1.936 121.818 120.400 -0.863 0.000 2.350 58 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 58 D C -1.274 174.752 176.300 -0.458 0.000 1.036 58 D CA -0.418 53.306 54.000 -0.460 0.000 0.848 58 D CB 1.058 41.910 40.800 0.087 0.000 1.307 58 D HN 0.302 nan 8.370 nan 0.000 0.469 59 Y N 0.297 120.693 120.300 0.159 0.000 2.512 59 Y HA 0.585 5.135 4.550 -0.000 0.000 0.348 59 Y C 0.546 176.503 175.900 0.095 0.000 0.990 59 Y CA -1.346 56.737 58.100 -0.028 0.000 1.033 59 Y CB 1.823 40.258 38.460 -0.042 0.000 1.259 59 Y HN 0.407 nan 8.280 nan 0.000 0.461 60 A N 1.299 124.152 122.820 0.054 0.000 2.483 60 A HA 0.051 4.371 4.320 -0.000 0.000 0.238 60 A C 0.847 178.503 177.584 0.121 0.000 1.070 60 A CA -0.069 52.082 52.037 0.190 0.000 0.770 60 A CB 0.115 19.152 19.000 0.061 0.000 1.008 60 A HN 0.912 nan 8.150 nan 0.000 0.497 61 D N 1.672 122.153 120.400 0.134 0.000 2.158 61 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 61 D C 2.091 178.391 176.300 -0.001 0.000 0.995 61 D CA 2.025 56.069 54.000 0.075 0.000 0.846 61 D CB -0.226 40.620 40.800 0.078 0.000 0.941 61 D HN 0.669 nan 8.370 nan 0.000 0.456 62 A N 0.125 122.928 122.820 -0.027 0.000 2.121 62 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 62 A C 2.128 179.585 177.584 -0.212 0.000 1.154 62 A CA 1.548 53.534 52.037 -0.085 0.000 0.679 62 A CB -0.091 18.872 19.000 -0.061 0.000 0.795 62 A HN 0.262 nan 8.150 nan 0.000 0.458 63 V N -4.045 115.686 119.914 -0.305 0.000 3.502 63 V HA 0.302 4.422 4.120 -0.000 0.000 0.288 63 V C 0.534 176.382 176.094 -0.411 0.000 1.461 63 V CA -0.061 61.863 62.300 -0.627 0.000 1.029 63 V CB -0.546 30.526 31.823 -1.252 0.000 0.843 63 V HN 0.281 nan 8.190 nan 0.000 0.438 64 K N 1.412 121.688 120.400 -0.207 0.000 2.484 64 K HA 0.373 4.693 4.320 -0.000 0.000 0.280 64 K C 1.313 177.800 176.600 -0.189 0.000 1.013 64 K CA 1.245 57.420 56.287 -0.187 0.000 1.029 64 K CB 0.293 32.781 32.500 -0.020 0.000 0.902 64 K HN 0.851 nan 8.250 nan 0.000 0.481 65 G N 3.688 112.341 108.800 -0.245 0.000 2.199 65 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 65 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 65 G C 0.816 175.649 174.900 -0.113 0.000 0.982 65 G CA 0.428 45.438 45.100 -0.151 0.000 0.632 65 G HN 0.732 nan 8.290 nan 0.000 0.529 66 R N -1.557 118.877 120.500 -0.110 0.000 2.310 66 R HA 0.378 4.718 4.340 -0.000 0.000 0.199 66 R C 0.063 176.516 176.300 0.255 0.000 0.891 66 R CA 0.149 56.276 56.100 0.046 0.000 1.060 66 R CB 0.476 30.809 30.300 0.054 0.000 1.188 66 R HN 0.247 nan 8.270 nan 0.000 0.607 67 F N 0.528 120.333 119.950 -0.243 0.000 2.507 67 F HA 0.469 4.995 4.527 -0.000 0.000 0.327 67 F C 0.218 175.847 175.800 -0.286 0.000 1.068 67 F CA -1.051 56.824 58.000 -0.209 0.000 0.965 67 F CB 2.034 40.971 39.000 -0.106 0.000 1.192 67 F HN -0.333 nan 8.300 nan 0.000 0.476 68 T N 1.778 116.378 114.554 0.077 0.000 2.921 68 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 68 T C -1.315 173.524 174.700 0.232 0.000 1.013 68 T CA -0.521 61.668 62.100 0.148 0.000 0.990 68 T CB 2.029 70.920 68.868 0.039 0.000 1.023 68 T HN 0.432 nan 8.240 nan 0.000 0.447 69 V N 3.079 123.218 119.914 0.375 0.000 2.483 69 V HA 0.829 4.949 4.120 -0.000 0.000 0.295 69 V C -0.581 175.647 176.094 0.223 0.000 1.035 69 V CA -0.003 62.455 62.300 0.263 0.000 0.896 69 V CB 1.790 33.754 31.823 0.234 0.000 0.986 69 V HN 0.961 nan 8.190 nan 0.000 0.447 70 S N 5.855 121.711 115.700 0.260 0.000 2.570 70 S HA 0.743 5.213 4.470 -0.000 0.000 0.286 70 S C -0.927 173.848 174.600 0.291 0.000 1.099 70 S CA -0.887 57.456 58.200 0.238 0.000 0.913 70 S CB 1.851 65.176 63.200 0.208 0.000 1.085 70 S HN 0.961 nan 8.310 nan 0.000 0.480 71 R N 0.464 121.097 120.500 0.222 0.000 2.750 71 R HA 0.716 5.056 4.340 -0.000 0.000 0.281 71 R C -1.994 174.429 176.300 0.206 0.000 0.972 71 R CA -0.792 55.428 56.100 0.199 0.000 0.912 71 R CB 1.310 31.678 30.300 0.114 0.000 1.187 71 R HN 0.466 nan 8.270 nan 0.000 0.464 72 D N 1.419 121.946 120.400 0.212 0.000 2.420 72 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 72 D C -0.510 175.842 176.300 0.086 0.000 1.185 72 D CA -0.497 53.624 54.000 0.202 0.000 0.904 72 D CB 1.309 42.335 40.800 0.376 0.000 1.102 72 D HN 0.506 nan 8.370 nan 0.000 0.534 73 D N 2.593 123.023 120.400 0.050 0.000 2.348 73 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 73 D C 1.853 178.137 176.300 -0.026 0.000 0.970 73 D CA 0.434 54.432 54.000 -0.002 0.000 0.889 73 D CB 0.581 41.389 40.800 0.013 0.000 0.912 73 D HN 0.490 nan 8.370 nan 0.000 0.524 74 L N 0.192 121.417 121.223 0.004 0.000 2.202 74 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 74 L C 1.607 178.455 176.870 -0.037 0.000 1.083 74 L CA 0.817 55.654 54.840 -0.005 0.000 0.790 74 L CB 0.176 42.252 42.059 0.028 0.000 0.942 74 L HN -0.140 nan 8.230 nan 0.000 0.452 75 E N -0.808 119.369 120.200 -0.038 0.000 2.583 75 E HA 0.051 4.401 4.350 -0.000 0.000 0.213 75 E C -0.741 175.522 176.600 -0.562 0.000 0.989 75 E CA 0.035 56.346 56.400 -0.148 0.000 0.991 75 E CB 0.606 30.375 29.700 0.114 0.000 1.040 75 E HN 0.269 nan 8.360 nan 0.000 0.481 76 D N 0.386 120.535 120.400 -0.417 0.000 2.848 76 D HA -0.181 4.459 4.640 -0.000 0.000 0.245 76 D C -0.800 175.037 176.300 -0.771 0.000 1.122 76 D CA 0.880 54.562 54.000 -0.529 0.000 0.769 76 D CB -1.504 38.961 40.800 -0.557 0.000 1.025 76 D HN 0.160 nan 8.370 nan 0.000 0.423 77 F N -0.729 119.147 119.950 -0.123 0.000 2.563 77 F HA 0.579 5.106 4.527 -0.000 0.000 0.316 77 F C 0.506 176.182 175.800 -0.207 0.000 1.076 77 F CA -1.023 56.846 58.000 -0.219 0.000 0.921 77 F CB 1.948 40.778 39.000 -0.284 0.000 1.209 77 F HN -0.247 nan 8.300 nan 0.000 0.462 78 V N 1.965 121.844 119.914 -0.059 0.000 2.769 78 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 78 V C -1.250 174.839 176.094 -0.008 0.000 1.061 78 V CA -1.152 61.167 62.300 0.033 0.000 0.931 78 V CB 2.029 33.856 31.823 0.007 0.000 1.010 78 V HN 0.573 nan 8.190 nan 0.000 0.433 79 Y N 3.148 123.662 120.300 0.358 0.000 2.524 79 Y HA 0.774 5.324 4.550 -0.000 0.000 0.344 79 Y C -0.472 175.494 175.900 0.111 0.000 1.012 79 Y CA -0.954 57.278 58.100 0.221 0.000 1.068 79 Y CB 2.077 40.579 38.460 0.070 0.000 1.249 79 Y HN 0.486 nan 8.280 nan 0.000 0.468 80 L N 3.034 124.161 121.223 -0.161 0.000 2.415 80 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 80 L C -0.958 175.641 176.870 -0.452 0.000 0.984 80 L CA -0.410 54.111 54.840 -0.533 0.000 0.853 80 L CB 1.243 42.419 42.059 -1.471 0.000 1.215 80 L HN 0.664 nan 8.230 nan 0.000 0.419 81 Q N 4.619 124.245 119.800 -0.289 0.000 2.317 81 Q HA 0.761 5.100 4.340 -0.000 0.000 0.229 81 Q C -0.988 174.710 176.000 -0.503 0.000 0.984 81 Q CA -0.304 55.315 55.803 -0.308 0.000 0.911 81 Q CB 1.797 30.435 28.738 -0.168 0.000 1.217 81 Q HN 0.627 nan 8.270 nan 0.000 0.501 82 M N 0.448 120.092 119.600 0.072 0.000 2.660 82 M HA 0.367 4.847 4.480 -0.000 0.000 0.281 82 M C -1.486 174.861 176.300 0.078 0.000 1.131 82 M CA -0.469 54.888 55.300 0.096 0.000 0.858 82 M CB 2.506 35.136 32.600 0.050 0.000 1.732 82 M HN 0.474 nan 8.290 nan 0.000 0.516 83 R N 0.225 120.780 120.500 0.092 0.000 2.803 83 R HA 0.612 4.952 4.340 -0.000 0.000 0.276 83 R C 0.671 177.013 176.300 0.070 0.000 0.978 83 R CA -0.878 55.263 56.100 0.068 0.000 0.939 83 R CB 1.973 32.307 30.300 0.057 0.000 1.179 83 R HN 0.487 nan 8.270 nan 0.000 0.472 84 V N 1.914 121.860 119.914 0.054 0.000 2.380 84 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 84 V C 2.121 178.254 176.094 0.064 0.000 1.063 84 V CA 2.243 64.574 62.300 0.051 0.000 1.055 84 V CB -0.575 31.271 31.823 0.039 0.000 0.657 84 V HN 0.848 nan 8.190 nan 0.000 0.455 85 E N -0.340 119.897 120.200 0.062 0.000 2.516 85 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 85 E C 0.913 177.572 176.600 0.099 0.000 1.069 85 E CA 0.933 57.373 56.400 0.066 0.000 0.876 85 E CB -0.362 29.366 29.700 0.046 0.000 0.843 85 E HN 0.575 nan 8.360 nan 0.000 0.530 86 D N 1.474 121.959 120.400 0.142 0.000 2.355 86 D HA -0.010 4.630 4.640 -0.000 0.000 0.218 86 D C -0.025 176.446 176.300 0.284 0.000 1.004 86 D CA 0.418 54.572 54.000 0.256 0.000 0.880 86 D CB 0.003 40.995 40.800 0.320 0.000 0.911 86 D HN 0.051 nan 8.370 nan 0.000 0.528 87 T N 1.493 116.151 114.554 0.173 0.000 2.829 87 T HA 0.400 4.750 4.350 -0.000 0.000 0.293 87 T C 0.248 175.039 174.700 0.150 0.000 0.970 87 T CA 0.143 62.334 62.100 0.153 0.000 1.168 87 T CB 0.680 69.601 68.868 0.087 0.000 0.911 87 T HN 0.168 nan 8.240 nan 0.000 0.535 88 A N 3.819 126.755 122.820 0.193 0.000 2.490 88 A HA 0.600 4.920 4.320 -0.000 0.000 0.292 88 A C -1.425 176.222 177.584 0.105 0.000 1.047 88 A CA -0.942 51.142 52.037 0.077 0.000 0.632 88 A CB 0.677 19.606 19.000 -0.119 0.000 1.323 88 A HN 0.696 nan 8.150 nan 0.000 0.448 89 I N 0.982 121.536 120.570 -0.027 0.000 2.342 89 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 89 I C -1.166 174.764 176.117 -0.312 0.000 1.010 89 I CA -0.221 61.008 61.300 -0.118 0.000 1.308 89 I CB 0.773 38.659 38.000 -0.189 0.000 1.400 89 I HN 0.536 nan 8.210 nan 0.000 0.488 90 Y N 5.906 126.053 120.300 -0.254 0.000 2.331 90 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 90 Y C -0.596 175.261 175.900 -0.072 0.000 0.992 90 Y CA -0.457 57.612 58.100 -0.052 0.000 1.121 90 Y CB 1.030 39.532 38.460 0.070 0.000 1.184 90 Y HN 0.324 nan 8.280 nan 0.000 0.469 91 Y N 1.472 122.051 120.300 0.464 0.000 2.429 91 Y HA 0.526 5.076 4.550 -0.000 0.000 0.342 91 Y C 0.071 176.028 175.900 0.094 0.000 1.004 91 Y CA -1.593 56.708 58.100 0.335 0.000 1.075 91 Y CB 1.138 39.864 38.460 0.444 0.000 1.214 91 Y HN 0.663 nan 8.280 nan 0.000 0.455 92 c N 0.818 119.341 118.600 -0.128 0.000 2.388 92 c HA 0.978 5.548 4.570 -0.000 0.000 0.362 92 c C 0.109 173.931 174.090 -0.447 0.000 1.266 92 c CA -0.700 55.211 56.329 -0.698 0.000 2.028 92 c CB -0.336 41.518 42.510 -1.094 0.000 2.440 92 c HN 0.986 nan 8.230 nan 0.000 0.547 93 A N 3.889 126.303 122.820 -0.676 0.000 2.455 93 A HA 0.832 5.152 4.320 -0.000 0.000 0.300 93 A C -0.316 176.776 177.584 -0.820 0.000 1.040 93 A CA -0.794 50.712 52.037 -0.886 0.000 0.697 93 A CB 0.966 19.010 19.000 -1.592 0.000 1.265 93 A HN 1.114 nan 8.150 nan 0.000 0.407 94 R N 1.673 121.792 120.500 -0.635 0.000 2.404 94 R HA 0.566 4.905 4.340 -0.000 0.000 0.291 94 R C -0.412 175.614 176.300 -0.457 0.000 1.025 94 R CA -0.575 55.223 56.100 -0.503 0.000 0.991 94 R CB 1.135 31.127 30.300 -0.513 0.000 1.053 94 R HN 0.564 nan 8.270 nan 0.000 0.479 95 K N 2.052 122.279 120.400 -0.287 0.000 2.297 95 K HA 0.419 4.739 4.320 -0.000 0.000 0.286 95 K C -0.777 175.900 176.600 0.127 0.000 1.053 95 K CA 0.050 56.328 56.287 -0.014 0.000 0.940 95 K CB 0.983 33.508 32.500 0.043 0.000 1.019 95 K HN 0.914 nan 8.250 nan 0.000 0.475 96 G N 1.005 109.878 108.800 0.121 0.000 2.322 96 G HA2 0.303 4.262 3.960 -0.000 0.000 0.295 96 G HA3 0.303 4.262 3.960 -0.000 0.000 0.295 96 G C -1.637 173.300 174.900 0.063 0.000 1.369 96 G CA -0.619 44.558 45.100 0.129 0.000 0.821 96 G HN 0.539 nan 8.290 nan 0.000 0.536 97 S N -1.787 113.941 115.700 0.046 0.000 2.656 97 S HA 0.491 4.961 4.470 -0.000 0.000 0.273 97 S C -0.159 174.447 174.600 0.010 0.000 1.168 97 S CA 0.286 58.501 58.200 0.024 0.000 0.817 97 S CB 1.626 64.841 63.200 0.024 0.000 1.146 97 S HN 1.018 nan 8.310 nan 0.000 0.475 98 D N 0.177 120.578 120.400 0.003 0.000 2.332 98 D HA 0.149 4.789 4.640 -0.000 0.000 0.244 98 D C 1.073 177.375 176.300 0.003 0.000 1.136 98 D CA 0.447 54.446 54.000 -0.001 0.000 0.884 98 D CB 0.285 41.083 40.800 -0.004 0.000 0.906 98 D HN 0.111 nan 8.370 nan 0.000 0.520 99 R N -0.724 119.780 120.500 0.006 0.000 2.716 99 R HA 0.133 4.473 4.340 -0.000 0.000 0.186 99 R C -0.251 176.051 176.300 0.003 0.000 0.830 99 R CA -0.151 55.951 56.100 0.004 0.000 1.059 99 R CB 0.155 30.457 30.300 0.003 0.000 1.531 99 R HN 0.122 nan 8.270 nan 0.000 0.633 100 F N 4.233 124.198 119.950 0.025 0.000 2.516 100 F HA 0.011 4.538 4.527 -0.000 0.000 0.351 100 F C 1.348 177.183 175.800 0.058 0.000 1.208 100 F CA -0.498 57.457 58.000 -0.075 0.000 1.073 100 F CB -0.115 38.730 39.000 -0.259 0.000 1.203 100 F HN 0.156 nan 8.300 nan 0.000 0.602 101 D N 1.062 121.547 120.400 0.140 0.000 2.348 101 D HA 0.154 4.793 4.640 -0.000 0.000 0.211 101 D C 0.304 176.660 176.300 0.094 0.000 0.998 101 D CA 0.325 54.392 54.000 0.112 0.000 0.873 101 D CB 0.322 41.136 40.800 0.024 0.000 0.925 101 D HN 0.293 nan 8.370 nan 0.000 0.524 102 A N -0.328 122.488 122.820 -0.006 0.000 2.427 102 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 102 A C -1.985 175.581 177.584 -0.030 0.000 1.036 102 A CA -0.896 51.144 52.037 0.004 0.000 0.701 102 A CB 1.043 19.905 19.000 -0.230 0.000 1.250 102 A HN 0.102 nan 8.150 nan 0.000 0.412 103 W N 1.271 122.530 121.300 -0.069 0.000 2.819 103 W HA 0.613 5.273 4.660 -0.000 0.000 0.337 103 W C 0.656 177.182 176.519 0.012 0.000 1.077 103 W CA -0.277 57.045 57.345 -0.038 0.000 1.226 103 W CB 1.870 31.295 29.460 -0.058 0.000 1.419 103 W HN 1.059 nan 8.180 nan 0.000 0.502 104 G N 2.223 111.186 108.800 0.272 0.000 2.634 104 G HA2 0.307 4.267 3.960 -0.000 0.000 0.255 104 G HA3 0.307 4.267 3.960 -0.000 0.000 0.255 104 G C -1.512 173.602 174.900 0.357 0.000 1.205 104 G CA -0.860 44.387 45.100 0.244 0.000 0.884 104 G HN 0.329 nan 8.290 nan 0.000 0.549 105 P HA 0.127 nan 4.420 nan 0.000 0.229 105 P C 0.837 178.329 177.300 0.319 0.000 1.160 105 P CA 1.235 64.493 63.100 0.262 0.000 0.777 105 P CB 0.178 31.970 31.700 0.154 0.000 0.814 106 G N -1.268 107.684 108.800 0.254 0.000 2.697 106 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.686 106 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.686 106 G C -1.117 173.787 174.900 0.006 0.000 1.179 106 G CA -0.481 44.599 45.100 -0.033 0.000 0.765 106 G HN 0.296 nan 8.290 nan 0.000 0.649 107 T N 0.028 114.582 114.554 0.000 0.000 2.861 107 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 107 T C 0.176 174.896 174.700 0.033 0.000 1.003 107 T CA -0.190 61.931 62.100 0.035 0.000 0.977 107 T CB 1.443 70.350 68.868 0.065 0.000 0.996 107 T HN 1.253 nan 8.240 nan 0.000 0.448 108 V N 5.587 125.515 119.914 0.023 0.000 2.488 108 V HA 0.433 4.552 4.120 -0.000 0.000 0.277 108 V C -0.024 176.089 176.094 0.031 0.000 1.046 108 V CA -0.343 61.979 62.300 0.037 0.000 0.986 108 V CB 1.261 33.097 31.823 0.022 0.000 0.989 108 V HN 0.711 nan 8.190 nan 0.000 0.475 109 V N 4.457 124.419 119.914 0.080 0.000 2.444 109 V HA 0.513 4.632 4.120 -0.000 0.000 0.294 109 V C -0.002 176.125 176.094 0.057 0.000 1.022 109 V CA -0.311 61.999 62.300 0.018 0.000 0.850 109 V CB 2.196 33.966 31.823 -0.087 0.000 0.992 109 V HN 0.949 nan 8.190 nan 0.000 0.426 110 T N 4.249 118.810 114.554 0.011 0.000 2.841 110 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 110 T C -0.539 174.162 174.700 0.002 0.000 0.991 110 T CA -0.441 61.670 62.100 0.019 0.000 0.966 110 T CB 1.697 70.568 68.868 0.005 0.000 0.962 110 T HN 0.307 nan 8.240 nan 0.000 0.438 111 V N 3.823 123.748 119.914 0.020 0.000 2.357 111 V HA 0.456 4.576 4.120 -0.000 0.000 0.284 111 V C 0.527 176.626 176.094 0.008 0.000 1.018 111 V CA -0.952 61.355 62.300 0.011 0.000 0.841 111 V CB 1.313 33.157 31.823 0.035 0.000 0.991 111 V HN 1.063 nan 8.190 nan 0.000 0.437 112 S N 6.187 121.880 115.700 -0.011 0.000 2.565 112 S HA 0.376 4.846 4.470 -0.000 0.000 0.274 112 S C -1.352 173.250 174.600 0.002 0.000 1.309 112 S CA -1.112 57.080 58.200 -0.012 0.000 1.043 112 S CB 1.339 64.516 63.200 -0.038 0.000 0.939 112 S HN 0.593 nan 8.310 nan 0.000 0.504 113 P HA 0.042 nan 4.420 nan 0.000 0.221 113 P C 0.360 177.678 177.300 0.030 0.000 1.150 113 P CA 0.832 63.945 63.100 0.022 0.000 0.800 113 P CB -0.236 31.477 31.700 0.021 0.000 0.787 114 A N 0.105 122.942 122.820 0.028 0.000 2.396 114 A HA 0.291 4.611 4.320 -0.000 0.000 0.279 114 A C 1.657 179.288 177.584 0.078 0.000 1.165 114 A CA -0.083 51.984 52.037 0.051 0.000 0.824 114 A CB -0.062 18.969 19.000 0.051 0.000 1.100 114 A HN -0.001 nan 8.150 nan 0.000 0.516 115 S N 0.588 116.350 115.700 0.104 0.000 2.414 115 S HA 0.015 4.484 4.470 -0.000 0.000 0.227 115 S C 1.153 175.908 174.600 0.259 0.000 1.022 115 S CA 1.504 59.796 58.200 0.153 0.000 0.958 115 S CB -0.078 63.186 63.200 0.106 0.000 0.797 115 S HN 1.064 nan 8.310 nan 0.000 0.493 116 T N -0.608 114.081 114.554 0.225 0.000 2.883 116 T HA 0.683 5.033 4.350 -0.000 0.000 0.296 116 T C -1.123 173.744 174.700 0.278 0.000 1.117 116 T CA -0.926 61.356 62.100 0.304 0.000 1.006 116 T CB 2.497 71.473 68.868 0.181 0.000 1.191 116 T HN 0.056 nan 8.240 nan 0.000 0.508 117 K N 0.338 120.955 120.400 0.362 0.000 2.535 117 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 117 K C 0.060 176.856 176.600 0.327 0.000 0.942 117 K CA -0.694 55.753 56.287 0.267 0.000 0.798 117 K CB 1.743 34.363 32.500 0.200 0.000 1.267 117 K HN 1.019 nan 8.250 nan 0.000 0.434 118 G N 3.356 112.313 108.800 0.262 0.000 2.537 118 G HA2 0.390 4.350 3.960 -0.000 0.000 0.273 118 G HA3 0.390 4.350 3.960 -0.000 0.000 0.273 118 G C -2.433 172.513 174.900 0.076 0.000 1.189 118 G CA -1.160 44.079 45.100 0.231 0.000 0.881 118 G HN 0.460 nan 8.290 nan 0.000 0.535 119 P HA 0.237 nan 4.420 nan 0.000 0.276 119 P C -0.380 176.891 177.300 -0.048 0.000 1.244 119 P CA -0.340 62.766 63.100 0.011 0.000 0.801 119 P CB 1.351 32.972 31.700 -0.131 0.000 1.006 120 S N 0.087 115.750 115.700 -0.061 0.000 2.541 120 S HA 0.429 4.898 4.470 -0.000 0.000 0.283 120 S C -0.130 174.192 174.600 -0.464 0.000 1.196 120 S CA -0.594 57.444 58.200 -0.271 0.000 1.062 120 S CB 0.785 63.843 63.200 -0.237 0.000 1.009 120 S HN 0.208 nan 8.310 nan 0.000 0.502 121 V N 3.694 123.216 119.914 -0.653 0.000 2.448 121 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 121 V C -1.179 174.497 176.094 -0.697 0.000 1.025 121 V CA -0.604 61.391 62.300 -0.509 0.000 0.859 121 V CB 0.541 32.202 31.823 -0.270 0.000 0.988 121 V HN 0.741 nan 8.190 nan 0.000 0.431 122 F N 5.254 125.224 119.950 0.034 0.000 2.551 122 F HA 0.661 5.188 4.527 -0.000 0.000 0.316 122 F C -2.482 173.355 175.800 0.060 0.000 1.089 122 F CA -2.793 55.232 58.000 0.041 0.000 0.915 122 F CB 2.365 41.388 39.000 0.039 0.000 1.186 122 F HN 0.267 nan 8.300 nan 0.000 0.456 123 P HA 0.278 nan 4.420 nan 0.000 0.288 123 P C -0.762 176.636 177.300 0.164 0.000 1.363 123 P CA -0.253 62.960 63.100 0.188 0.000 0.837 123 P CB 0.621 32.413 31.700 0.155 0.000 0.981 124 L N 2.728 124.051 121.223 0.167 0.000 2.699 124 L HA 0.194 4.534 4.340 -0.000 0.000 0.283 124 L C 1.174 178.098 176.870 0.090 0.000 1.166 124 L CA -0.291 54.620 54.840 0.118 0.000 1.043 124 L CB -0.641 41.488 42.059 0.117 0.000 1.369 124 L HN 0.339 nan 8.230 nan 0.000 0.462 125 A N 5.758 128.621 122.820 0.071 0.000 2.454 125 A HA 0.372 4.691 4.320 -0.000 0.000 0.260 125 A C -1.095 176.504 177.584 0.025 0.000 1.106 125 A CA -1.131 50.940 52.037 0.057 0.000 0.780 125 A CB 0.152 19.185 19.000 0.055 0.000 1.044 125 A HN 0.512 nan 8.150 nan 0.000 0.498 126 P HA -0.068 nan 4.420 nan 0.000 0.210 126 P C 0.578 177.880 177.300 0.003 0.000 1.185 126 P CA 1.659 64.753 63.100 -0.010 0.000 0.924 126 P CB 0.147 31.834 31.700 -0.021 0.000 0.786 127 S N -4.456 111.252 115.700 0.013 0.000 2.686 127 S HA 0.153 4.623 4.470 -0.000 0.000 0.272 127 S C 0.021 174.635 174.600 0.022 0.000 0.937 127 S CA 0.091 58.301 58.200 0.017 0.000 1.009 127 S CB -0.669 62.537 63.200 0.010 0.000 1.276 127 S HN 0.136 nan 8.310 nan 0.000 0.459 128 S N 0.569 116.282 115.700 0.021 0.000 2.539 128 S HA 0.345 4.815 4.470 -0.000 0.000 0.221 128 S C 0.915 175.527 174.600 0.019 0.000 0.987 128 S CA -0.254 57.960 58.200 0.024 0.000 0.929 128 S CB -0.006 63.209 63.200 0.024 0.000 0.832 128 S HN 0.639 nan 8.310 nan 0.000 0.492 129 K N 1.989 122.398 120.400 0.015 0.000 2.276 129 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 129 K C 0.521 177.127 176.600 0.011 0.000 1.052 129 K CA 0.707 57.001 56.287 0.012 0.000 0.984 129 K CB 0.062 32.567 32.500 0.009 0.000 0.836 129 K HN 0.536 nan 8.250 nan 0.000 0.490 134 S N -0.237 115.467 115.700 0.007 0.000 6.141 134 S HA 0.365 4.835 4.470 -0.000 0.000 0.039 134 S C 0.928 175.530 174.600 0.004 0.000 1.705 134 S CA 0.432 58.635 58.200 0.005 0.000 2.966 134 S CB -1.842 61.360 63.200 0.003 0.000 0.490 134 S HN 3.276 nan 8.310 nan 0.000 0.501 135 G N 0.965 109.766 108.800 0.002 0.000 2.249 135 G HA2 0.669 4.629 3.960 -0.000 0.000 0.252 135 G HA3 0.669 4.629 3.960 -0.000 0.000 0.252 135 G C 0.074 174.973 174.900 -0.001 0.000 1.697 135 G CA 0.873 45.975 45.100 0.002 0.000 0.916 135 G HN 2.487 nan 8.290 nan 0.000 0.725 136 G N -0.578 108.220 108.800 -0.003 0.000 2.404 136 G HA2 0.723 4.683 3.960 -0.000 0.000 0.253 136 G HA3 0.723 4.683 3.960 -0.000 0.000 0.253 136 G C -0.693 174.200 174.900 -0.012 0.000 1.253 136 G CA 0.541 45.637 45.100 -0.007 0.000 0.917 136 G HN 1.311 nan 8.290 nan 0.000 0.480 137 T N 0.387 114.930 114.554 -0.017 0.000 2.888 137 T HA 0.798 5.148 4.350 -0.000 0.000 0.284 137 T C 0.046 174.724 174.700 -0.036 0.000 1.017 137 T CA 0.471 62.554 62.100 -0.029 0.000 1.022 137 T CB 1.557 70.407 68.868 -0.029 0.000 1.013 137 T HN 1.503 nan 8.240 nan 0.000 0.465 138 A N 1.268 124.052 122.820 -0.061 0.000 2.384 138 A HA 0.919 5.239 4.320 -0.000 0.000 0.312 138 A C -0.833 176.685 177.584 -0.110 0.000 1.113 138 A CA -0.966 51.027 52.037 -0.074 0.000 0.779 138 A CB 1.312 20.266 19.000 -0.077 0.000 1.307 138 A HN 1.054 nan 8.150 nan 0.000 0.436 139 A N 1.084 123.848 122.820 -0.095 0.000 2.311 139 A HA 0.656 4.976 4.320 -0.000 0.000 0.306 139 A C -0.491 177.025 177.584 -0.113 0.000 1.189 139 A CA -0.410 51.562 52.037 -0.109 0.000 0.791 139 A CB 0.086 19.057 19.000 -0.049 0.000 1.172 139 A HN 1.778 nan 8.150 nan 0.000 0.481 140 L N 0.820 121.919 121.223 -0.207 0.000 2.271 140 L HA 1.121 5.461 4.340 -0.000 0.000 0.265 140 L C 0.239 177.028 176.870 -0.135 0.000 1.013 140 L CA -0.327 54.420 54.840 -0.156 0.000 0.820 140 L CB 1.652 43.590 42.059 -0.202 0.000 1.352 140 L HN 0.969 nan 8.230 nan 0.000 0.443 141 G N -1.550 107.293 108.800 0.072 0.000 2.489 141 G HA2 0.544 4.504 3.960 -0.000 0.000 0.305 141 G HA3 0.544 4.504 3.960 -0.000 0.000 0.305 141 G C -2.054 173.128 174.900 0.471 0.000 1.311 141 G CA -0.475 44.807 45.100 0.303 0.000 0.813 141 G HN 0.811 nan 8.290 nan 0.000 0.480 142 c N -0.563 118.320 118.600 0.472 0.000 2.626 142 c HA 0.734 5.304 4.570 -0.000 0.000 0.310 142 c C -0.460 173.758 174.090 0.214 0.000 1.191 142 c CA -0.561 55.920 56.329 0.254 0.000 1.517 142 c CB 0.898 43.452 42.510 0.072 0.000 2.102 142 c HN 0.807 nan 8.230 nan 0.000 0.479 143 L N 3.941 125.278 121.223 0.190 0.000 2.272 143 L HA 0.697 5.037 4.340 -0.000 0.000 0.289 143 L C -0.605 176.352 176.870 0.146 0.000 1.032 143 L CA 0.196 55.154 54.840 0.196 0.000 0.810 143 L CB 1.177 43.383 42.059 0.245 0.000 1.205 143 L HN 0.515 nan 8.230 nan 0.000 0.422 144 V N 5.927 125.923 119.914 0.136 0.000 2.277 144 V HA 0.425 4.544 4.120 -0.000 0.000 0.269 144 V C 0.119 176.348 176.094 0.225 0.000 1.036 144 V CA -0.599 61.756 62.300 0.092 0.000 0.821 144 V CB 0.587 32.422 31.823 0.019 0.000 1.052 144 V HN 0.710 nan 8.190 nan 0.000 0.462 145 K N 2.662 123.180 120.400 0.197 0.000 2.207 145 K HA 0.446 4.766 4.320 -0.000 0.000 0.255 145 K C -0.738 175.990 176.600 0.215 0.000 0.941 145 K CA -0.575 55.849 56.287 0.230 0.000 0.825 145 K CB 1.121 33.781 32.500 0.265 0.000 1.119 145 K HN 0.629 nan 8.250 nan 0.000 0.430 146 D N 1.944 122.431 120.400 0.144 0.000 2.778 146 D HA -0.202 4.438 4.640 -0.000 0.000 0.246 146 D C -1.218 175.167 176.300 0.142 0.000 1.107 146 D CA 1.117 55.169 54.000 0.086 0.000 0.732 146 D CB -1.468 39.388 40.800 0.093 0.000 1.055 146 D HN 0.476 nan 8.370 nan 0.000 0.429 147 Y N -1.468 118.871 120.300 0.065 0.000 2.598 147 Y HA 0.825 5.375 4.550 -0.000 0.000 0.340 147 Y C -0.921 175.137 175.900 0.263 0.000 1.038 147 Y CA -1.771 56.333 58.100 0.006 0.000 1.100 147 Y CB 1.596 39.843 38.460 -0.355 0.000 1.281 147 Y HN -0.025 nan 8.280 nan 0.000 0.488 148 F N 3.034 123.128 119.950 0.240 0.000 2.654 148 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 148 F C -3.037 173.003 175.800 0.399 0.000 1.116 148 F CA -2.011 56.170 58.000 0.302 0.000 1.017 148 F CB 2.302 41.413 39.000 0.185 0.000 1.285 148 F HN 0.449 nan 8.300 nan 0.000 0.448 149 P HA 0.274 nan 4.420 nan 0.000 0.310 149 P C -1.018 176.182 177.300 -0.167 0.000 1.309 149 P CA -0.253 62.358 63.100 -0.815 0.000 0.769 149 P CB 1.035 32.157 31.700 -0.963 0.000 1.327 150 E N 0.013 119.963 120.200 -0.416 0.000 2.392 150 E HA 0.214 4.564 4.350 -0.000 0.000 0.256 150 E C -1.757 174.791 176.600 -0.086 0.000 1.145 150 E CA -1.080 55.194 56.400 -0.210 0.000 0.929 150 E CB -0.407 29.040 29.700 -0.423 0.000 0.998 150 E HN 0.450 nan 8.360 nan 0.000 0.442 151 P HA 0.294 nan 4.420 nan 0.000 0.287 151 P C -1.071 176.240 177.300 0.018 0.000 1.292 151 P CA -0.603 62.499 63.100 0.003 0.000 0.879 151 P CB 1.114 32.793 31.700 -0.035 0.000 1.214 152 V N -0.058 119.786 119.914 -0.117 0.000 2.547 152 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 152 V C 0.209 176.223 176.094 -0.134 0.000 1.040 152 V CA -0.150 61.995 62.300 -0.259 0.000 0.913 152 V CB 1.743 33.131 31.823 -0.725 0.000 0.992 152 V HN 0.623 nan 8.190 nan 0.000 0.449 153 T N 4.317 118.802 114.554 -0.114 0.000 2.797 153 T HA 0.696 5.046 4.350 -0.000 0.000 0.279 153 T C -0.518 174.122 174.700 -0.100 0.000 0.991 153 T CA -0.187 61.864 62.100 -0.081 0.000 0.979 153 T CB 1.193 70.023 68.868 -0.064 0.000 0.943 153 T HN 0.402 nan 8.240 nan 0.000 0.444 163 S N 0.191 115.899 115.700 0.015 0.000 3.477 163 S HA -0.089 4.381 4.470 -0.000 0.000 0.357 163 S C 1.366 175.973 174.600 0.011 0.000 1.083 163 S CA 1.614 59.810 58.200 -0.007 0.000 1.042 163 S CB -1.577 61.614 63.200 -0.015 0.000 0.911 163 S HN 1.307 nan 8.310 nan 0.000 0.490 164 G N -0.873 107.952 108.800 0.042 0.000 2.157 164 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.239 164 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.239 164 G C 0.723 175.652 174.900 0.049 0.000 0.982 164 G CA 0.766 45.895 45.100 0.048 0.000 0.650 164 G HN 1.581 nan 8.290 nan 0.000 0.527 165 A N -0.969 121.883 122.820 0.054 0.000 2.021 165 A HA 0.607 4.927 4.320 -0.000 0.000 0.216 165 A C 1.183 178.802 177.584 0.059 0.000 1.163 165 A CA 1.526 53.588 52.037 0.043 0.000 0.676 165 A CB 0.109 19.126 19.000 0.028 0.000 0.818 165 A HN 1.292 nan 8.150 nan 0.000 0.453 166 L N 1.180 122.465 121.223 0.105 0.000 2.257 166 L HA 0.464 4.804 4.340 -0.000 0.000 0.290 166 L C 0.872 177.804 176.870 0.103 0.000 1.044 166 L CA 0.927 55.837 54.840 0.116 0.000 0.810 166 L CB 1.323 43.500 42.059 0.197 0.000 1.193 166 L HN 0.291 nan 8.230 nan 0.000 0.425 167 T N -0.986 113.590 114.554 0.038 0.000 3.010 167 T HA 0.147 4.497 4.350 -0.000 0.000 0.252 167 T C 0.773 175.439 174.700 -0.057 0.000 0.963 167 T CA 0.385 62.489 62.100 0.007 0.000 0.952 167 T CB -0.132 68.740 68.868 0.006 0.000 1.182 167 T HN 0.483 nan 8.240 nan 0.000 0.495 168 S N 1.108 116.775 115.700 -0.056 0.000 2.488 168 S HA 0.547 5.016 4.470 -0.000 0.000 0.278 168 S C 0.643 175.160 174.600 -0.139 0.000 1.259 168 S CA 0.715 58.864 58.200 -0.085 0.000 1.061 168 S CB -0.639 62.531 63.200 -0.050 0.000 0.910 168 S HN 1.388 nan 8.310 nan 0.000 0.491 172 H N 1.870 120.844 119.070 -0.159 0.000 2.708 172 H HA 0.538 5.094 4.556 -0.000 0.000 0.320 172 H C -0.599 174.568 175.328 -0.268 0.000 0.991 172 H CA -0.365 55.506 56.048 -0.296 0.000 1.243 172 H CB 2.130 31.606 29.762 -0.476 0.000 1.446 172 H HN 0.580 nan 8.280 nan 0.000 0.502 173 T N 5.109 119.613 114.554 -0.084 0.000 2.756 173 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 173 T C 0.315 174.976 174.700 -0.064 0.000 0.985 173 T CA -0.455 61.662 62.100 0.027 0.000 0.955 173 T CB 0.126 69.050 68.868 0.093 0.000 0.930 173 T HN 0.178 nan 8.240 nan 0.000 0.451 174 F N 3.624 123.646 119.950 0.119 0.000 2.382 174 F HA 0.398 4.924 4.527 -0.000 0.000 0.331 174 F C -1.599 174.251 175.800 0.083 0.000 1.121 174 F CA -2.299 55.753 58.000 0.087 0.000 1.183 174 F CB 0.153 39.199 39.000 0.078 0.000 1.207 174 F HN 0.343 nan 8.300 nan 0.000 0.555 175 P HA 0.118 nan 4.420 nan 0.000 0.266 175 P C -0.929 176.489 177.300 0.197 0.000 1.195 175 P CA -0.248 62.957 63.100 0.175 0.000 0.768 175 P CB 0.384 32.167 31.700 0.139 0.000 0.838 176 A N 2.738 125.663 122.820 0.175 0.000 2.425 176 A HA 0.342 4.662 4.320 -0.000 0.000 0.242 176 A C -0.082 177.615 177.584 0.189 0.000 1.077 176 A CA -0.107 52.054 52.037 0.207 0.000 0.781 176 A CB 0.070 19.198 19.000 0.213 0.000 1.020 176 A HN 0.385 nan 8.150 nan 0.000 0.494 177 V N 2.231 122.248 119.914 0.172 0.000 2.581 177 V HA 0.337 4.457 4.120 -0.000 0.000 0.303 177 V C -0.298 175.851 176.094 0.093 0.000 1.041 177 V CA -0.611 61.759 62.300 0.118 0.000 0.907 177 V CB 1.545 33.401 31.823 0.055 0.000 0.994 177 V HN 0.803 nan 8.190 nan 0.000 0.442 178 L N 5.007 126.240 121.223 0.017 0.000 2.278 178 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 178 L C 0.263 177.029 176.870 -0.174 0.000 1.072 178 L CA 0.500 55.206 54.840 -0.223 0.000 0.819 178 L CB 0.730 42.668 42.059 -0.202 0.000 1.176 178 L HN 0.715 nan 8.230 nan 0.000 0.435 179 Q N 2.382 122.058 119.800 -0.206 0.000 2.382 179 Q HA 0.371 4.711 4.340 -0.000 0.000 0.229 179 Q C 0.651 176.572 176.000 -0.132 0.000 1.006 179 Q CA -0.213 55.511 55.803 -0.132 0.000 0.916 179 Q CB 0.644 29.317 28.738 -0.108 0.000 1.235 179 Q HN 0.856 nan 8.270 nan 0.000 0.512 183 G N 1.177 109.861 108.800 -0.194 0.000 2.157 183 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.248 183 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.248 183 G C -0.348 174.354 174.900 -0.330 0.000 0.979 183 G CA 0.398 45.342 45.100 -0.260 0.000 0.650 183 G HN 0.626 nan 8.290 nan 0.000 0.529 184 L N -0.027 121.026 121.223 -0.283 0.000 2.331 184 L HA 0.738 5.078 4.340 -0.000 0.000 0.275 184 L C 0.457 177.092 176.870 -0.392 0.000 1.022 184 L CA -1.890 52.809 54.840 -0.234 0.000 0.812 184 L CB 0.798 42.794 42.059 -0.105 0.000 1.257 184 L HN 0.142 nan 8.230 nan 0.000 0.435 185 Y N 0.059 120.165 120.300 -0.324 0.000 2.316 185 Y HA 0.579 5.129 4.550 -0.000 0.000 0.324 185 Y C 0.681 176.287 175.900 -0.491 0.000 1.267 185 Y CA -0.013 57.786 58.100 -0.501 0.000 1.311 185 Y CB 1.605 39.560 38.460 -0.843 0.000 1.267 185 Y HN 0.532 nan 8.280 nan 0.000 0.516 186 S N 2.176 117.862 115.700 -0.024 0.000 2.546 186 S HA 0.759 5.229 4.470 -0.000 0.000 0.272 186 S C -1.906 172.832 174.600 0.229 0.000 1.140 186 S CA -0.679 57.606 58.200 0.143 0.000 0.920 186 S CB 0.559 63.814 63.200 0.092 0.000 1.083 186 S HN 0.576 nan 8.310 nan 0.000 0.476 187 L N 1.873 123.279 121.223 0.305 0.000 2.415 187 L HA 0.986 5.326 4.340 -0.000 0.000 0.256 187 L C -0.573 176.432 176.870 0.225 0.000 1.010 187 L CA -0.602 54.392 54.840 0.257 0.000 0.826 187 L CB 1.563 43.794 42.059 0.286 0.000 1.405 187 L HN 0.578 nan 8.230 nan 0.000 0.410 188 S N 0.300 116.148 115.700 0.246 0.000 2.532 188 S HA 0.855 5.325 4.470 -0.000 0.000 0.301 188 S C -0.387 174.466 174.600 0.422 0.000 1.083 188 S CA -0.429 57.936 58.200 0.275 0.000 1.025 188 S CB 1.509 64.814 63.200 0.175 0.000 1.056 188 S HN 1.055 nan 8.310 nan 0.000 0.494 189 S N 1.388 117.325 115.700 0.396 0.000 2.519 189 S HA 0.700 5.169 4.470 -0.000 0.000 0.309 189 S C -0.494 174.407 174.600 0.502 0.000 1.100 189 S CA -0.496 57.985 58.200 0.468 0.000 1.059 189 S CB 0.477 63.969 63.200 0.487 0.000 1.008 189 S HN 1.517 nan 8.310 nan 0.000 0.478 190 V N 2.602 122.711 119.914 0.324 0.000 3.046 190 V HA 1.002 5.122 4.120 -0.000 0.000 0.316 190 V C -0.713 175.234 176.094 -0.245 0.000 1.104 190 V CA -0.692 61.659 62.300 0.084 0.000 1.006 190 V CB 1.578 33.519 31.823 0.197 0.000 1.058 190 V HN 0.750 nan 8.190 nan 0.000 0.440 191 V N 2.288 121.928 119.914 -0.457 0.000 2.808 191 V HA 0.772 4.892 4.120 -0.000 0.000 0.308 191 V C -0.086 175.787 176.094 -0.368 0.000 1.099 191 V CA 0.493 62.475 62.300 -0.529 0.000 0.920 191 V CB 2.567 33.851 31.823 -0.898 0.000 1.014 191 V HN 1.457 nan 8.190 nan 0.000 0.425 192 T N 4.031 118.432 114.554 -0.255 0.000 2.837 192 T HA 0.795 5.145 4.350 -0.000 0.000 0.285 192 T C -0.312 174.263 174.700 -0.208 0.000 0.984 192 T CA -0.225 61.759 62.100 -0.193 0.000 1.049 192 T CB 1.283 70.092 68.868 -0.099 0.000 0.947 192 T HN 1.503 nan 8.240 nan 0.000 0.472 193 V N -0.800 118.990 119.914 -0.207 0.000 3.130 193 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 193 V C -3.122 172.923 176.094 -0.080 0.000 1.158 193 V CA -3.392 58.820 62.300 -0.146 0.000 1.029 193 V CB 1.311 32.993 31.823 -0.235 0.000 1.057 193 V HN 0.618 nan 8.190 nan 0.000 0.436 194 P HA 0.188 nan 4.420 nan 0.000 0.265 194 P C 0.805 178.103 177.300 -0.003 0.000 1.187 194 P CA 0.454 63.552 63.100 -0.004 0.000 0.766 194 P CB 0.717 32.430 31.700 0.022 0.000 0.820 195 S N 1.510 117.206 115.700 -0.007 0.000 2.368 195 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 195 S C 1.907 176.519 174.600 0.020 0.000 1.030 195 S CA 1.837 60.035 58.200 -0.003 0.000 0.999 195 S CB -0.753 62.444 63.200 -0.005 0.000 0.844 195 S HN 0.686 nan 8.310 nan 0.000 0.459 196 S N 1.897 117.610 115.700 0.023 0.000 2.419 196 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 196 S C 1.838 176.469 174.600 0.050 0.000 1.019 196 S CA 1.345 59.563 58.200 0.030 0.000 0.982 196 S CB -0.700 62.514 63.200 0.023 0.000 0.789 196 S HN 0.614 nan 8.310 nan 0.000 0.490 197 S N 1.319 117.064 115.700 0.075 0.000 2.561 197 S HA 0.219 4.689 4.470 -0.000 0.000 0.225 197 S C 1.615 176.332 174.600 0.194 0.000 0.977 197 S CA 0.068 58.342 58.200 0.124 0.000 0.926 197 S CB -0.704 62.599 63.200 0.172 0.000 0.769 197 S HN 0.537 nan 8.310 nan 0.000 0.533 198 L N 0.870 122.184 121.223 0.153 0.000 2.109 198 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 198 L C 2.818 179.768 176.870 0.133 0.000 1.086 198 L CA 1.229 56.172 54.840 0.172 0.000 0.760 198 L CB -0.928 41.181 42.059 0.083 0.000 0.910 198 L HN 0.554 nan 8.230 nan 0.000 0.437 199 G N -1.001 107.848 108.800 0.083 0.000 2.712 199 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.212 199 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.212 199 G C 0.698 175.625 174.900 0.044 0.000 1.142 199 G CA 0.242 45.377 45.100 0.057 0.000 0.789 199 G HN 0.276 nan 8.290 nan 0.000 0.535 206 Y N 0.804 121.181 120.300 0.128 0.000 2.478 206 Y HA 0.681 5.231 4.550 -0.000 0.000 0.329 206 Y C -0.152 175.918 175.900 0.284 0.000 0.967 206 Y CA -1.166 57.079 58.100 0.242 0.000 1.255 206 Y CB 0.545 39.147 38.460 0.237 0.000 1.103 206 Y HN 0.508 nan 8.280 nan 0.000 0.497 207 I N 3.476 124.240 120.570 0.325 0.000 2.433 207 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 207 I C -0.480 175.526 176.117 -0.184 0.000 1.001 207 I CA -0.744 60.600 61.300 0.073 0.000 1.119 207 I CB 1.297 39.303 38.000 0.009 0.000 1.289 207 I HN 0.610 nan 8.210 nan 0.000 0.438 208 c N 2.680 120.941 118.600 -0.565 0.000 2.264 208 c HA 0.620 5.189 4.570 -0.000 0.000 0.324 208 c C -0.313 173.460 174.090 -0.528 0.000 1.267 208 c CA -1.022 54.681 56.329 -1.044 0.000 1.618 208 c CB -0.958 40.631 42.510 -1.535 0.000 2.278 208 c HN 0.797 nan 8.230 nan 0.000 0.499 209 N N 2.578 121.031 118.700 -0.412 0.000 2.415 209 N HA 0.458 5.198 4.740 -0.000 0.000 0.246 209 N C -0.580 174.787 175.510 -0.238 0.000 1.078 209 N CA -0.365 52.537 53.050 -0.248 0.000 0.942 209 N CB 1.167 39.556 38.487 -0.163 0.000 1.140 209 N HN 0.634 nan 8.380 nan 0.000 0.501 210 V N 2.131 121.917 119.914 -0.212 0.000 2.407 210 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 210 V C -0.075 175.936 176.094 -0.139 0.000 1.037 210 V CA -0.677 61.509 62.300 -0.189 0.000 0.900 210 V CB 0.969 32.672 31.823 -0.200 0.000 0.983 210 V HN 0.672 nan 8.190 nan 0.000 0.459 211 N N 2.330 120.957 118.700 -0.123 0.000 2.399 211 N HA 0.332 5.072 4.740 -0.000 0.000 0.284 211 N C -1.121 174.361 175.510 -0.047 0.000 1.025 211 N CA -0.524 52.478 53.050 -0.080 0.000 0.885 211 N CB 1.103 39.545 38.487 -0.076 0.000 1.339 211 N HN 0.726 nan 8.380 nan 0.000 0.487 212 H N 3.179 122.160 119.070 -0.150 0.000 2.632 212 H HA 0.381 4.937 4.556 -0.000 0.000 0.258 212 H C 0.619 175.893 175.328 -0.090 0.000 1.278 212 H CA -0.347 55.611 56.048 -0.150 0.000 1.352 212 H CB 0.567 30.234 29.762 -0.158 0.000 1.418 212 H HN 0.492 nan 8.280 nan 0.000 0.513 213 K N 3.331 123.607 120.400 -0.208 0.000 2.032 213 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 213 K C -0.904 175.526 176.600 -0.283 0.000 1.048 213 K CA 1.511 57.678 56.287 -0.201 0.000 0.927 213 K CB -0.800 31.621 32.500 -0.132 0.000 0.712 213 K HN 0.484 nan 8.250 nan 0.000 0.441 214 P HA -0.154 nan 4.420 nan 0.000 0.216 214 P C 1.323 178.446 177.300 -0.296 0.000 1.153 214 P CA 1.672 64.564 63.100 -0.347 0.000 0.858 214 P CB -0.007 31.465 31.700 -0.379 0.000 0.789 215 S N -3.288 112.153 115.700 -0.431 0.000 2.548 215 S HA 0.089 4.559 4.470 -0.000 0.000 0.215 215 S C 0.780 175.330 174.600 -0.083 0.000 0.976 215 S CA -0.034 58.084 58.200 -0.136 0.000 0.908 215 S CB -0.916 62.319 63.200 0.058 0.000 0.781 215 S HN -0.037 nan 8.310 nan 0.000 0.519 216 N N 1.151 119.775 118.700 -0.127 0.000 2.747 216 N HA -0.117 4.623 4.740 -0.000 0.000 0.249 216 N C -1.056 174.432 175.510 -0.038 0.000 1.107 216 N CA 1.162 54.167 53.050 -0.074 0.000 0.707 216 N CB -2.013 36.443 38.487 -0.051 0.000 1.054 216 N HN 0.525 nan 8.380 nan 0.000 0.555 217 T N 0.981 115.525 114.554 -0.018 0.000 2.767 217 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 217 T C 0.453 175.147 174.700 -0.011 0.000 0.963 217 T CA -0.186 61.922 62.100 0.012 0.000 1.019 217 T CB 1.655 70.569 68.868 0.077 0.000 0.923 217 T HN 0.033 nan 8.240 nan 0.000 0.468 218 K N 2.531 122.913 120.400 -0.030 0.000 2.426 218 K HA 0.674 4.994 4.320 -0.000 0.000 0.254 218 K C -1.434 175.129 176.600 -0.062 0.000 0.936 218 K CA -0.658 55.598 56.287 -0.051 0.000 0.801 218 K CB 1.710 34.181 32.500 -0.049 0.000 1.139 218 K HN 0.324 nan 8.250 nan 0.000 0.424 219 V N 2.631 122.493 119.914 -0.086 0.000 2.638 219 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 219 V C -1.061 174.962 176.094 -0.118 0.000 1.052 219 V CA -1.043 61.198 62.300 -0.098 0.000 0.885 219 V CB 2.018 33.770 31.823 -0.118 0.000 0.999 219 V HN 0.717 nan 8.190 nan 0.000 0.424 220 D N 3.345 123.684 120.400 -0.101 0.000 2.344 220 D HA 0.478 5.118 4.640 -0.000 0.000 0.239 220 D C -0.490 175.752 176.300 -0.097 0.000 1.064 220 D CA -0.552 53.383 54.000 -0.110 0.000 0.829 220 D CB 2.458 43.210 40.800 -0.080 0.000 1.129 220 D HN 0.364 nan 8.370 nan 0.000 0.506 221 K N 2.066 122.393 120.400 -0.122 0.000 2.358 221 K HA 0.292 4.612 4.320 -0.000 0.000 0.260 221 K C -0.403 176.183 176.600 -0.023 0.000 0.956 221 K CA -0.608 55.632 56.287 -0.078 0.000 0.834 221 K CB 1.390 33.830 32.500 -0.100 0.000 1.102 221 K HN 0.147 nan 8.250 nan 0.000 0.431 226 E N 4.645 124.932 120.200 0.144 0.000 2.299 226 E HA 0.606 4.956 4.350 -0.000 0.000 0.265 226 E C -2.813 173.841 176.600 0.090 0.000 0.911 226 E CA -2.263 54.210 56.400 0.121 0.000 0.789 226 E CB 2.374 32.132 29.700 0.096 0.000 1.246 226 E HN 0.389 nan 8.360 nan 0.000 0.427 227 P HA 0.008 nan 4.420 nan 0.000 0.264 227 P C -0.591 176.737 177.300 0.048 0.000 1.193 227 P CA 0.190 63.322 63.100 0.054 0.000 0.763 227 P CB 0.498 32.227 31.700 0.048 0.000 0.810 228 K N 0.000 120.424 120.400 0.041 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.309 56.287 0.036 0.000 0.838 228 K CB 0.000 32.519 32.500 0.032 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543