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 1o9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSFIGSTEN DVGPSLGSYS RXXXXXNLPF VYXTRNKIGY QNANVWHISK DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTK YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGANTASTQG LSVRVTPVIL KRNXXARYSV QKTSIGSIRM DATA SEQUENCE RPYNGSSAGS VQTTVNFSLN PFTLND 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.429 177.584 -0.258 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 V N 0.230 119.972 119.914 -0.285 0.000 2.932 2 V HA 0.863 4.985 4.120 0.004 0.000 0.307 2 V C -0.888 175.163 176.094 -0.071 0.000 1.147 2 V CA 0.066 62.121 62.300 -0.408 0.000 0.951 2 V CB 2.320 33.522 31.823 -1.035 0.000 1.031 2 V HN 1.526 nan 8.190 nan 0.000 0.426 3 S N 4.672 120.419 115.700 0.077 0.000 2.546 3 S HA 0.606 5.078 4.470 0.004 0.000 0.274 3 S C -1.294 173.490 174.600 0.307 0.000 1.121 3 S CA -0.391 57.907 58.200 0.165 0.000 0.887 3 S CB 1.691 64.944 63.200 0.087 0.000 1.094 3 S HN 0.806 nan 8.310 nan 0.000 0.474 4 F N 4.406 124.433 119.950 0.129 0.000 2.438 4 F HA 0.489 5.018 4.527 0.003 0.000 0.356 4 F C 0.760 176.506 175.800 -0.090 0.000 1.099 4 F CA -0.669 57.325 58.000 -0.009 0.000 1.185 4 F CB 0.275 39.278 39.000 0.005 0.000 1.115 4 F HN 0.598 nan 8.300 nan 0.000 0.526 5 I N 2.813 122.934 120.570 -0.747 0.000 4.338 5 I HA 0.515 4.687 4.170 0.004 0.000 0.329 5 I C 0.762 176.407 176.117 -0.786 0.000 1.378 5 I CA -0.125 60.812 61.300 -0.604 0.000 1.170 5 I CB -0.058 37.787 38.000 -0.259 0.000 1.206 5 I HN 0.582 nan 8.210 nan 0.000 0.432 6 G N 1.096 109.068 108.800 -1.381 0.000 2.773 6 G HA2 0.620 4.583 3.960 0.004 0.000 0.186 6 G HA3 0.620 4.583 3.960 0.004 0.000 0.186 6 G C -0.765 173.721 174.900 -0.689 0.000 1.411 6 G CA -0.445 44.141 45.100 -0.856 0.000 1.054 6 G HN 0.228 nan 8.290 nan 0.000 0.579 7 S N -1.719 113.838 115.700 -0.237 0.000 2.536 7 S HA 0.455 4.927 4.470 0.004 0.000 0.298 7 S C 0.984 175.657 174.600 0.122 0.000 1.083 7 S CA -0.529 57.664 58.200 -0.012 0.000 0.995 7 S CB 1.955 65.124 63.200 -0.052 0.000 1.058 7 S HN 0.487 nan 8.310 nan 0.000 0.488 8 T N 1.453 116.080 114.554 0.121 0.000 2.904 8 T HA 0.039 4.391 4.350 0.004 0.000 0.267 8 T C 0.201 174.810 174.700 -0.151 0.000 1.059 8 T CA 1.087 63.188 62.100 0.002 0.000 1.137 8 T CB -0.006 68.849 68.868 -0.022 0.000 0.879 8 T HN 0.412 nan 8.240 nan 0.000 0.467 9 E N 2.336 122.442 120.200 -0.156 0.000 2.165 9 E HA 0.411 4.763 4.350 0.004 0.000 0.266 9 E C -0.781 175.649 176.600 -0.283 0.000 0.889 9 E CA -0.406 55.864 56.400 -0.218 0.000 0.756 9 E CB 1.191 30.817 29.700 -0.123 0.000 1.131 9 E HN 0.290 nan 8.360 nan 0.000 0.411 10 N N 2.276 120.713 118.700 -0.439 0.000 2.249 10 N HA 0.297 5.040 4.740 0.004 0.000 0.296 10 N C -1.153 174.199 175.510 -0.263 0.000 1.051 10 N CA -0.613 52.111 53.050 -0.544 0.000 0.815 10 N CB 2.139 39.948 38.487 -1.130 0.000 1.487 10 N HN 0.269 nan 8.380 nan 0.000 0.475 11 D N 1.000 121.343 120.400 -0.096 0.000 2.177 11 D HA 0.279 4.921 4.640 0.004 0.000 0.247 11 D C -0.137 176.305 176.300 0.236 0.000 1.063 11 D CA -0.226 53.823 54.000 0.082 0.000 0.867 11 D CB 2.405 43.262 40.800 0.096 0.000 1.168 11 D HN 0.055 nan 8.370 nan 0.000 0.445 12 V N 1.618 121.679 119.914 0.245 0.000 2.370 12 V HA 0.665 4.788 4.120 0.004 0.000 0.279 12 V C 0.790 177.029 176.094 0.241 0.000 1.029 12 V CA -0.211 62.262 62.300 0.287 0.000 0.870 12 V CB 0.615 32.585 31.823 0.246 0.000 0.984 12 V HN 0.865 nan 8.190 nan 0.000 0.451 13 G N 6.606 115.544 108.800 0.231 0.000 2.730 13 G HA2 -0.076 3.886 3.960 0.004 0.000 0.686 13 G HA3 -0.076 3.886 3.960 0.004 0.000 0.686 13 G C -2.800 172.223 174.900 0.205 0.000 1.343 13 G CA -0.682 44.539 45.100 0.202 0.000 0.826 13 G HN 0.691 nan 8.290 nan 0.000 0.582 14 P HA 0.423 nan 4.420 nan 0.000 0.279 14 P C 0.272 177.668 177.300 0.160 0.000 1.239 14 P CA -0.051 63.141 63.100 0.154 0.000 0.789 14 P CB 1.555 33.326 31.700 0.119 0.000 0.933 15 S N 1.623 117.397 115.700 0.123 0.000 2.544 15 S HA 0.247 4.719 4.470 0.004 0.000 0.290 15 S C 1.315 175.976 174.600 0.101 0.000 1.276 15 S CA 0.531 58.797 58.200 0.110 0.000 1.075 15 S CB -1.591 61.656 63.200 0.078 0.000 0.849 15 S HN 0.704 nan 8.310 nan 0.000 0.494 16 L N 2.635 123.931 121.223 0.122 0.000 3.717 16 L HA -0.138 4.204 4.340 0.004 0.000 0.414 16 L C 0.884 177.808 176.870 0.089 0.000 1.228 16 L CA 0.907 55.811 54.840 0.106 0.000 0.918 16 L CB -2.626 39.469 42.059 0.060 0.000 1.865 16 L HN 1.076 nan 8.230 nan 0.000 0.922 17 G N -0.656 108.224 108.800 0.134 0.000 2.527 17 G HA2 0.582 4.544 3.960 0.004 0.000 0.248 17 G HA3 0.582 4.544 3.960 0.004 0.000 0.248 17 G C 0.387 175.174 174.900 -0.189 0.000 1.231 17 G CA 0.529 45.595 45.100 -0.058 0.000 0.838 17 G HN 1.484 nan 8.290 nan 0.000 0.570 18 S N -0.156 115.250 115.700 -0.490 0.000 2.482 18 S HA 0.618 5.090 4.470 0.004 0.000 0.303 18 S C -1.427 172.734 174.600 -0.731 0.000 1.091 18 S CA -0.256 57.725 58.200 -0.365 0.000 1.057 18 S CB 1.153 64.269 63.200 -0.139 0.000 1.031 18 S HN 0.480 nan 8.310 nan 0.000 0.485 19 Y N 0.375 120.707 120.300 0.053 0.000 2.406 19 Y HA 0.499 5.051 4.550 0.003 0.000 0.340 19 Y C 0.361 176.417 175.900 0.259 0.000 0.975 19 Y CA -0.777 57.377 58.100 0.091 0.000 1.056 19 Y CB 1.747 40.208 38.460 0.002 0.000 1.210 19 Y HN 0.476 nan 8.280 nan 0.000 0.448 20 S N 1.469 117.373 115.700 0.340 0.000 2.608 20 S HA 0.835 5.307 4.470 0.004 0.000 0.291 20 S C 0.526 175.164 174.600 0.064 0.000 1.146 20 S CA -0.775 57.586 58.200 0.268 0.000 1.043 20 S CB 1.062 64.327 63.200 0.107 0.000 1.037 20 S HN 0.815 nan 8.310 nan 0.000 0.520 28 L N 0.982 122.211 121.223 0.010 0.000 2.417 28 L HA 0.561 4.903 4.340 0.004 0.000 0.268 28 L C -1.532 175.339 176.870 0.002 0.000 1.158 28 L CA -1.249 53.596 54.840 0.007 0.000 0.819 28 L CB 0.458 42.522 42.059 0.009 0.000 1.112 28 L HN 0.644 nan 8.230 nan 0.000 0.458 29 P HA 0.357 nan 4.420 nan 0.000 0.276 29 P C -0.759 176.548 177.300 0.013 0.000 1.252 29 P CA -0.238 62.863 63.100 0.002 0.000 0.802 29 P CB 0.533 32.231 31.700 -0.003 0.000 1.035 30 F N 0.104 120.071 119.950 0.028 0.000 2.467 30 F HA 0.540 5.070 4.527 0.004 0.000 0.336 30 F C -0.353 175.503 175.800 0.094 0.000 1.123 30 F CA -1.056 56.968 58.000 0.040 0.000 0.964 30 F CB 0.970 39.993 39.000 0.040 0.000 1.136 30 F HN 0.154 nan 8.300 nan 0.000 0.447 31 V N 4.181 124.136 119.914 0.069 0.000 2.407 31 V HA 0.395 4.517 4.120 0.004 0.000 0.278 31 V C -0.186 175.981 176.094 0.122 0.000 1.037 31 V CA -1.038 61.331 62.300 0.115 0.000 0.900 31 V CB 0.491 32.361 31.823 0.078 0.000 0.983 31 V HN 0.816 nan 8.190 nan 0.000 0.459 35 R N 2.419 122.822 120.500 -0.162 0.000 3.793 35 R HA -0.304 4.038 4.340 0.004 0.000 0.464 35 R C 0.817 176.921 176.300 -0.327 0.000 0.241 35 R CA 2.339 58.305 56.100 -0.224 0.000 1.464 35 R CB -2.312 27.888 30.300 -0.166 0.000 0.954 35 R HN 0.596 nan 8.270 nan 0.000 0.583 36 N N 1.255 119.736 118.700 -0.366 0.000 2.214 36 N HA 0.113 4.855 4.740 0.004 0.000 0.214 36 N C 0.855 176.108 175.510 -0.428 0.000 1.132 36 N CA 0.381 53.066 53.050 -0.609 0.000 0.856 36 N CB 1.001 38.918 38.487 -0.950 0.000 1.020 36 N HN 0.539 nan 8.380 nan 0.000 0.509 37 K N 0.834 121.100 120.400 -0.224 0.000 2.057 37 K HA 0.041 4.364 4.320 0.004 0.000 0.207 37 K C 0.789 177.358 176.600 -0.051 0.000 1.049 37 K CA 0.784 57.029 56.287 -0.070 0.000 0.931 37 K CB 0.114 32.670 32.500 0.092 0.000 0.714 37 K HN 0.263 nan 8.250 nan 0.000 0.440 38 I N 1.585 122.058 120.570 -0.162 0.000 2.224 38 I HA 0.175 4.347 4.170 0.004 0.000 0.293 38 I C 0.480 176.583 176.117 -0.023 0.000 1.155 38 I CA -0.489 60.749 61.300 -0.103 0.000 1.297 38 I CB 0.448 38.272 38.000 -0.293 0.000 1.487 38 I HN -0.016 nan 8.210 nan 0.000 0.564 39 G N 3.795 112.631 108.800 0.061 0.000 2.682 39 G HA2 0.519 4.481 3.960 0.004 0.000 0.290 39 G HA3 0.519 4.481 3.960 0.004 0.000 0.290 39 G C -2.354 172.736 174.900 0.317 0.000 1.425 39 G CA -0.470 44.737 45.100 0.179 0.000 0.807 39 G HN 0.210 nan 8.290 nan 0.000 0.482 40 Y N 0.221 120.670 120.300 0.248 0.000 2.406 40 Y HA 0.726 5.278 4.550 0.004 0.000 0.340 40 Y C -0.493 175.489 175.900 0.135 0.000 0.975 40 Y CA -0.749 57.477 58.100 0.210 0.000 1.056 40 Y CB 2.254 40.869 38.460 0.258 0.000 1.210 40 Y HN 0.653 nan 8.280 nan 0.000 0.448 41 Q N 5.310 124.694 119.800 -0.694 0.000 2.331 41 Q HA 0.441 4.783 4.340 0.004 0.000 0.272 41 Q C -2.161 173.426 176.000 -0.687 0.000 1.062 41 Q CA -0.845 54.602 55.803 -0.594 0.000 0.806 41 Q CB 1.810 30.219 28.738 -0.549 0.000 1.312 41 Q HN 0.741 nan 8.270 nan 0.000 0.431 42 N N 2.009 120.480 118.700 -0.381 0.000 2.542 42 N HA 0.317 5.059 4.740 0.004 0.000 0.288 42 N C -0.747 174.708 175.510 -0.091 0.000 1.115 42 N CA 0.231 53.154 53.050 -0.211 0.000 0.924 42 N CB 1.912 40.369 38.487 -0.050 0.000 1.526 42 N HN 0.672 nan 8.380 nan 0.000 0.515 43 A N 3.194 125.958 122.820 -0.093 0.000 2.119 43 A HA 0.042 4.364 4.320 0.004 0.000 0.217 43 A C -0.002 177.591 177.584 0.014 0.000 1.153 43 A CA 0.770 52.777 52.037 -0.049 0.000 0.692 43 A CB -0.409 18.554 19.000 -0.061 0.000 0.799 43 A HN 0.729 nan 8.150 nan 0.000 0.458 44 N N -0.838 117.859 118.700 -0.004 0.000 2.804 44 N HA 0.415 5.157 4.740 0.004 0.000 0.251 44 N C 0.006 175.462 175.510 -0.090 0.000 1.250 44 N CA -0.296 52.753 53.050 -0.001 0.000 0.820 44 N CB 1.949 40.429 38.487 -0.012 0.000 1.156 44 N HN -0.037 nan 8.380 nan 0.000 0.512 45 V N -0.688 119.171 119.914 -0.093 0.000 3.212 45 V HA 0.298 4.420 4.120 0.004 0.000 0.244 45 V C 0.054 175.766 176.094 -0.636 0.000 1.151 45 V CA 0.468 62.509 62.300 -0.433 0.000 1.119 45 V CB 0.236 31.788 31.823 -0.452 0.000 0.838 45 V HN 0.626 nan 8.190 nan 0.000 0.470 46 W N -0.653 120.705 121.300 0.097 0.000 2.936 46 W HA 0.482 5.144 4.660 0.003 0.000 0.338 46 W C -0.797 175.771 176.519 0.082 0.000 1.121 46 W CA -0.668 56.737 57.345 0.100 0.000 1.209 46 W CB 1.062 30.597 29.460 0.125 0.000 1.420 46 W HN 0.063 nan 8.180 nan 0.000 0.516 47 H N 3.949 123.114 119.070 0.158 0.000 2.467 47 H HA 0.537 5.095 4.556 0.004 0.000 0.326 47 H C -0.742 174.581 175.328 -0.009 0.000 1.094 47 H CA -0.043 56.047 56.048 0.070 0.000 1.253 47 H CB 1.533 31.304 29.762 0.016 0.000 1.439 47 H HN 0.496 nan 8.280 nan 0.000 0.479 48 I N 1.774 122.142 120.570 -0.337 0.000 2.828 48 I HA 0.625 4.797 4.170 0.004 0.000 0.302 48 I C -1.007 174.935 176.117 -0.290 0.000 1.101 48 I CA -0.751 60.358 61.300 -0.319 0.000 1.031 48 I CB 2.444 40.289 38.000 -0.259 0.000 1.231 48 I HN 0.563 nan 8.210 nan 0.000 0.427 49 S N 2.025 117.633 115.700 -0.154 0.000 2.656 49 S HA 0.525 4.997 4.470 0.004 0.000 0.273 49 S C -0.877 173.710 174.600 -0.022 0.000 1.168 49 S CA -1.110 57.041 58.200 -0.082 0.000 0.817 49 S CB 1.506 64.701 63.200 -0.009 0.000 1.146 49 S HN 0.823 nan 8.310 nan 0.000 0.475 50 K N 0.697 121.084 120.400 -0.022 0.000 4.007 50 K HA -0.153 4.169 4.320 0.004 0.000 0.279 50 K C 0.973 177.558 176.600 -0.024 0.000 0.919 50 K CA 0.577 56.856 56.287 -0.013 0.000 0.800 50 K CB -2.166 30.339 32.500 0.008 0.000 1.572 50 K HN 1.901 nan 8.250 nan 0.000 0.443 51 G N 0.641 109.399 108.800 -0.070 0.000 2.166 51 G HA2 -0.368 3.594 3.960 0.004 0.000 0.260 51 G HA3 -0.368 3.594 3.960 0.004 0.000 0.260 51 G C 0.090 174.887 174.900 -0.172 0.000 0.986 51 G CA 0.338 45.366 45.100 -0.121 0.000 0.683 51 G HN 0.536 nan 8.290 nan 0.000 0.527 52 F N 1.073 120.859 119.950 -0.273 0.000 2.578 52 F HA 0.446 4.975 4.527 0.003 0.000 0.376 52 F C 0.947 176.474 175.800 -0.456 0.000 1.085 52 F CA -0.037 57.779 58.000 -0.307 0.000 1.260 52 F CB 0.421 39.271 39.000 -0.251 0.000 1.095 52 F HN 0.172 nan 8.300 nan 0.000 0.573 53 c N 6.557 124.608 118.600 -0.914 0.000 2.322 53 c HA 0.772 5.345 4.570 0.004 0.000 0.324 53 c C -0.314 173.238 174.090 -0.896 0.000 1.284 53 c CA -0.984 54.743 56.329 -1.003 0.000 1.606 53 c CB 0.706 42.322 42.510 -1.491 0.000 2.251 53 c HN 0.700 nan 8.230 nan 0.000 0.502 54 V N 3.250 122.938 119.914 -0.377 0.000 2.969 54 V HA 0.895 5.017 4.120 0.004 0.000 0.304 54 V C -0.049 176.198 176.094 0.255 0.000 1.192 54 V CA 0.384 62.707 62.300 0.038 0.000 0.962 54 V CB 2.144 34.067 31.823 0.165 0.000 1.045 54 V HN 1.062 nan 8.190 nan 0.000 0.428 55 G N 4.427 113.345 108.800 0.198 0.000 3.175 55 G HA2 0.822 4.784 3.960 0.004 0.000 0.255 55 G HA3 0.822 4.784 3.960 0.004 0.000 0.255 55 G C -1.640 173.373 174.900 0.189 0.000 1.352 55 G CA -0.856 44.277 45.100 0.055 0.000 1.037 55 G HN 0.810 nan 8.290 nan 0.000 0.556 56 L N 0.182 121.556 121.223 0.253 0.000 2.401 56 L HA 0.469 4.811 4.340 0.004 0.000 0.266 56 L C -1.401 175.597 176.870 0.212 0.000 0.991 56 L CA -1.000 53.997 54.840 0.262 0.000 0.818 56 L CB 2.588 44.883 42.059 0.394 0.000 1.321 56 L HN 0.330 nan 8.230 nan 0.000 0.413 57 D N 1.099 121.616 120.400 0.195 0.000 2.269 57 D HA 0.682 5.324 4.640 0.004 0.000 0.244 57 D C -0.267 176.309 176.300 0.461 0.000 0.992 57 D CA -0.151 54.009 54.000 0.268 0.000 0.894 57 D CB 2.631 43.540 40.800 0.181 0.000 1.248 57 D HN 0.663 nan 8.370 nan 0.000 0.468 58 G N 0.072 109.154 108.800 0.471 0.000 2.574 58 G HA2 0.609 4.571 3.960 0.004 0.000 0.299 58 G HA3 0.609 4.571 3.960 0.004 0.000 0.299 58 G C -1.195 173.806 174.900 0.168 0.000 1.298 58 G CA -0.635 44.697 45.100 0.387 0.000 0.952 58 G HN 0.301 nan 8.290 nan 0.000 0.477 59 K N 0.629 120.937 120.400 -0.153 0.000 2.535 59 K HA 0.569 4.892 4.320 0.004 0.000 0.251 59 K C -1.483 174.922 176.600 -0.325 0.000 0.942 59 K CA -0.577 55.433 56.287 -0.462 0.000 0.798 59 K CB 2.589 34.318 32.500 -1.285 0.000 1.267 59 K HN 0.325 nan 8.250 nan 0.000 0.434 60 V N 3.719 123.457 119.914 -0.292 0.000 2.435 60 V HA 0.206 4.328 4.120 0.004 0.000 0.290 60 V C -0.136 175.812 176.094 -0.244 0.000 1.030 60 V CA -0.503 61.588 62.300 -0.348 0.000 0.881 60 V CB 1.632 33.020 31.823 -0.725 0.000 0.983 60 V HN 0.862 nan 8.190 nan 0.000 0.445 61 D N 2.753 123.036 120.400 -0.195 0.000 2.367 61 D HA 0.177 4.819 4.640 0.004 0.000 0.207 61 D C 0.641 176.912 176.300 -0.049 0.000 1.034 61 D CA 0.309 54.242 54.000 -0.111 0.000 0.861 61 D CB 0.440 41.183 40.800 -0.096 0.000 0.943 61 D HN 0.360 nan 8.370 nan 0.000 0.515 62 L N 2.926 124.113 121.223 -0.059 0.000 2.439 62 L HA 0.171 4.513 4.340 0.004 0.000 0.269 62 L C -1.892 175.080 176.870 0.170 0.000 1.179 62 L CA -1.493 53.370 54.840 0.038 0.000 0.828 62 L CB 0.088 42.165 42.059 0.031 0.000 1.106 62 L HN -0.174 nan 8.230 nan 0.000 0.467 63 P HA 0.028 nan 4.420 nan 0.000 0.268 63 P C -0.685 176.666 177.300 0.086 0.000 1.205 63 P CA -0.190 62.962 63.100 0.087 0.000 0.771 63 P CB 0.906 32.627 31.700 0.035 0.000 0.858 64 V N 4.169 124.071 119.914 -0.019 0.000 2.461 64 V HA 0.055 4.177 4.120 0.004 0.000 0.275 64 V C 1.541 177.558 176.094 -0.128 0.000 1.047 64 V CA 0.049 62.230 62.300 -0.198 0.000 0.955 64 V CB 1.132 32.799 31.823 -0.261 0.000 0.988 64 V HN 0.528 nan 8.190 nan 0.000 0.471 65 V N 1.807 121.639 119.914 -0.137 0.000 3.380 65 V HA 0.845 4.967 4.120 0.004 0.000 0.307 65 V C 0.574 176.614 176.094 -0.091 0.000 1.434 65 V CA 0.675 62.925 62.300 -0.085 0.000 1.075 65 V CB -0.145 31.648 31.823 -0.049 0.000 0.954 65 V HN 1.090 nan 8.190 nan 0.000 0.444 66 G N 0.102 108.824 108.800 -0.131 0.000 2.333 66 G HA2 0.517 4.479 3.960 0.004 0.000 0.288 66 G HA3 0.517 4.479 3.960 0.004 0.000 0.288 66 G C -0.921 173.890 174.900 -0.148 0.000 1.286 66 G CA 0.197 45.230 45.100 -0.111 0.000 0.865 66 G HN 1.386 nan 8.290 nan 0.000 0.506 67 S N -2.758 112.873 115.700 -0.115 0.000 2.625 67 S HA 0.997 5.469 4.470 0.004 0.000 0.271 67 S C -1.046 173.505 174.600 -0.082 0.000 1.161 67 S CA 0.298 58.424 58.200 -0.123 0.000 0.820 67 S CB 1.104 64.233 63.200 -0.117 0.000 1.137 67 S HN 2.595 nan 8.310 nan 0.000 0.470 68 L N 0.451 121.629 121.223 -0.076 0.000 2.543 68 L HA 0.840 5.182 4.340 0.004 0.000 0.265 68 L C -0.017 176.832 176.870 -0.035 0.000 0.945 68 L CA -0.548 54.266 54.840 -0.043 0.000 0.869 68 L CB 0.686 42.728 42.059 -0.028 0.000 1.294 68 L HN 0.995 nan 8.230 nan 0.000 0.405 69 D N 2.564 122.953 120.400 -0.018 0.000 2.737 69 D HA -0.178 4.464 4.640 0.004 0.000 0.233 69 D C 1.286 177.578 176.300 -0.012 0.000 1.155 69 D CA 2.434 56.431 54.000 -0.005 0.000 0.667 69 D CB -0.763 40.047 40.800 0.017 0.000 1.060 69 D HN 2.355 nan 8.370 nan 0.000 0.427 70 G N 0.101 108.882 108.800 -0.031 0.000 2.195 70 G HA2 -0.330 3.633 3.960 0.004 0.000 0.246 70 G HA3 -0.330 3.633 3.960 0.004 0.000 0.246 70 G C 0.128 174.990 174.900 -0.063 0.000 0.984 70 G CA 0.662 45.740 45.100 -0.036 0.000 0.633 70 G HN 0.684 nan 8.290 nan 0.000 0.525 71 Q N 0.960 120.705 119.800 -0.091 0.000 2.312 71 Q HA 0.721 5.064 4.340 0.004 0.000 0.263 71 Q C -0.040 175.842 176.000 -0.197 0.000 0.995 71 Q CA -0.313 55.399 55.803 -0.150 0.000 0.853 71 Q CB 1.504 30.122 28.738 -0.200 0.000 1.300 71 Q HN 0.165 nan 8.270 nan 0.000 0.448 72 S N 3.163 118.702 115.700 -0.269 0.000 2.572 72 S HA 0.262 4.734 4.470 0.004 0.000 0.279 72 S C 0.068 174.395 174.600 -0.454 0.000 1.341 72 S CA -0.252 57.681 58.200 -0.444 0.000 1.043 72 S CB 0.253 62.970 63.200 -0.805 0.000 0.887 72 S HN 0.548 nan 8.310 nan 0.000 0.516 73 I N 2.721 123.061 120.570 -0.383 0.000 2.321 73 I HA 0.279 4.451 4.170 0.004 0.000 0.291 73 I C -0.953 174.972 176.117 -0.319 0.000 0.998 73 I CA -0.427 60.733 61.300 -0.233 0.000 1.227 73 I CB 0.655 38.578 38.000 -0.130 0.000 1.368 73 I HN 0.549 nan 8.210 nan 0.000 0.466 74 Y N 3.960 124.221 120.300 -0.064 0.000 2.323 74 Y HA 0.509 5.062 4.550 0.004 0.000 0.331 74 Y C 0.963 176.844 175.900 -0.032 0.000 1.092 74 Y CA -0.506 57.564 58.100 -0.050 0.000 1.150 74 Y CB 1.585 40.014 38.460 -0.053 0.000 1.200 74 Y HN 0.555 nan 8.280 nan 0.000 0.472 75 G N 2.810 111.674 108.800 0.106 0.000 2.415 75 G HA2 0.409 4.371 3.960 0.004 0.000 0.269 75 G HA3 0.409 4.371 3.960 0.004 0.000 0.269 75 G C 0.154 175.085 174.900 0.052 0.000 1.209 75 G CA -0.372 44.761 45.100 0.056 0.000 0.835 75 G HN 0.805 nan 8.290 nan 0.000 0.534 76 L N 0.757 121.997 121.223 0.028 0.000 2.515 76 L HA 0.300 4.643 4.340 0.004 0.000 0.202 76 L C 1.587 178.450 176.870 -0.010 0.000 1.056 76 L CA 0.912 55.752 54.840 0.000 0.000 0.847 76 L CB 0.388 42.432 42.059 -0.024 0.000 1.131 76 L HN 0.742 nan 8.230 nan 0.000 0.484 77 T N -5.871 108.682 114.554 -0.003 0.000 2.754 77 T HA 0.380 4.732 4.350 0.004 0.000 0.296 77 T C 0.678 175.386 174.700 0.013 0.000 1.205 77 T CA 0.110 62.212 62.100 0.003 0.000 1.009 77 T CB 1.536 70.407 68.868 0.005 0.000 1.368 77 T HN -0.021 nan 8.240 nan 0.000 0.509 78 E N 0.063 120.276 120.200 0.021 0.000 2.160 78 E HA -0.109 4.244 4.350 0.004 0.000 0.195 78 E C 1.603 178.221 176.600 0.029 0.000 0.991 78 E CA 2.024 58.438 56.400 0.024 0.000 0.810 78 E CB -0.962 28.756 29.700 0.030 0.000 0.742 78 E HN 0.879 nan 8.360 nan 0.000 0.466 79 E N -1.238 118.991 120.200 0.047 0.000 2.307 79 E HA 0.219 4.571 4.350 0.004 0.000 0.195 79 E C -0.118 176.458 176.600 -0.041 0.000 0.975 79 E CA 0.222 56.648 56.400 0.043 0.000 0.878 79 E CB 1.270 31.084 29.700 0.190 0.000 0.845 79 E HN 0.317 nan 8.360 nan 0.000 0.488 80 V N 0.692 120.599 119.914 -0.013 0.000 2.656 80 V HA 0.617 4.739 4.120 0.004 0.000 0.307 80 V C 0.219 176.318 176.094 0.008 0.000 1.051 80 V CA -0.791 61.494 62.300 -0.025 0.000 0.893 80 V CB 1.738 33.570 31.823 0.015 0.000 0.999 80 V HN 0.178 nan 8.190 nan 0.000 0.426 81 G N 3.208 112.018 108.800 0.016 0.000 2.816 81 G HA2 0.869 4.831 3.960 0.004 0.000 0.288 81 G HA3 0.869 4.831 3.960 0.004 0.000 0.288 81 G C -1.591 173.355 174.900 0.076 0.000 1.334 81 G CA -0.755 44.370 45.100 0.041 0.000 0.978 81 G HN 0.569 nan 8.290 nan 0.000 0.493 82 L N -0.336 120.945 121.223 0.097 0.000 2.445 82 L HA 0.492 4.834 4.340 0.004 0.000 0.262 82 L C -0.854 176.074 176.870 0.097 0.000 0.974 82 L CA -0.708 54.199 54.840 0.112 0.000 0.822 82 L CB 2.476 44.619 42.059 0.141 0.000 1.339 82 L HN 0.247 nan 8.230 nan 0.000 0.409 83 L N 3.544 124.795 121.223 0.045 0.000 2.309 83 L HA 0.624 4.966 4.340 0.004 0.000 0.282 83 L C -0.627 176.139 176.870 -0.173 0.000 1.036 83 L CA -0.454 54.311 54.840 -0.126 0.000 0.806 83 L CB 1.909 43.861 42.059 -0.178 0.000 1.220 83 L HN 0.426 nan 8.230 nan 0.000 0.429 84 I N 1.209 121.566 120.570 -0.356 0.000 2.647 84 I HA 0.436 4.608 4.170 0.004 0.000 0.295 84 I C -1.110 174.789 176.117 -0.364 0.000 1.078 84 I CA -0.563 60.627 61.300 -0.183 0.000 1.048 84 I CB 2.501 40.420 38.000 -0.135 0.000 1.239 84 I HN 0.459 nan 8.210 nan 0.000 0.421 85 W N 5.674 126.983 121.300 0.016 0.000 2.915 85 W HA 0.647 5.309 4.660 0.004 0.000 0.337 85 W C -0.855 175.663 176.519 -0.001 0.000 1.102 85 W CA -0.642 56.718 57.345 0.026 0.000 1.224 85 W CB 2.204 31.688 29.460 0.041 0.000 1.416 85 W HN 0.195 nan 8.180 nan 0.000 0.503 86 M N 1.630 121.353 119.600 0.206 0.000 2.550 86 M HA 0.774 5.256 4.480 0.004 0.000 0.292 86 M C 0.202 176.587 176.300 0.141 0.000 1.221 86 M CA -0.294 55.070 55.300 0.106 0.000 0.873 86 M CB 2.977 35.604 32.600 0.045 0.000 1.727 86 M HN 0.572 nan 8.290 nan 0.000 0.459 87 G N 0.423 109.282 108.800 0.099 0.000 2.348 87 G HA2 0.234 4.196 3.960 0.004 0.000 0.296 87 G HA3 0.234 4.196 3.960 0.004 0.000 0.296 87 G C -2.087 172.803 174.900 -0.017 0.000 1.258 87 G CA -0.682 44.471 45.100 0.089 0.000 0.868 87 G HN 0.583 nan 8.290 nan 0.000 0.488 88 D N -0.733 119.539 120.400 -0.214 0.000 2.352 88 D HA 0.377 5.019 4.640 0.004 0.000 0.238 88 D C 2.054 178.165 176.300 -0.314 0.000 1.286 88 D CA 0.745 54.445 54.000 -0.499 0.000 0.923 88 D CB 0.656 40.737 40.800 -1.199 0.000 1.146 88 D HN 0.278 nan 8.370 nan 0.000 0.471 89 T N 0.446 114.814 114.554 -0.309 0.000 2.597 89 T HA -0.201 4.151 4.350 0.004 0.000 0.267 89 T C 0.538 175.020 174.700 -0.362 0.000 1.053 89 T CA 1.290 63.223 62.100 -0.279 0.000 1.165 89 T CB -0.281 68.454 68.868 -0.223 0.000 0.863 89 T HN 0.328 nan 8.240 nan 0.000 0.427 90 K N 1.032 121.253 120.400 -0.298 0.000 2.416 90 K HA 0.092 4.414 4.320 0.004 0.000 0.283 90 K C 0.614 177.091 176.600 -0.205 0.000 1.037 90 K CA -0.047 56.092 56.287 -0.247 0.000 0.995 90 K CB 0.258 32.660 32.500 -0.163 0.000 0.938 90 K HN 0.373 nan 8.250 nan 0.000 0.475 91 Y N 0.972 121.205 120.300 -0.112 0.000 2.193 91 Y HA -0.309 4.243 4.550 0.004 0.000 0.285 91 Y C 2.568 178.384 175.900 -0.140 0.000 1.166 91 Y CA 1.600 59.625 58.100 -0.125 0.000 1.181 91 Y CB 0.020 38.398 38.460 -0.137 0.000 0.976 91 Y HN 0.681 nan 8.280 nan 0.000 0.520 92 S N 0.107 115.821 115.700 0.024 0.000 2.507 92 S HA -0.125 4.347 4.470 0.004 0.000 0.235 92 S C 1.536 176.123 174.600 -0.021 0.000 0.988 92 S CA 0.644 58.826 58.200 -0.029 0.000 0.944 92 S CB -0.277 62.904 63.200 -0.032 0.000 0.762 92 S HN 0.424 nan 8.310 nan 0.000 0.526 93 R N 1.281 121.766 120.500 -0.025 0.000 2.334 93 R HA 0.243 4.585 4.340 0.004 0.000 0.220 93 R C 1.156 177.485 176.300 0.047 0.000 0.917 93 R CA 0.150 56.246 56.100 -0.006 0.000 1.073 93 R CB -0.113 30.144 30.300 -0.070 0.000 1.056 93 R HN 0.484 nan 8.270 nan 0.000 0.506 94 G N 0.389 109.228 108.800 0.066 0.000 2.491 94 G HA2 0.027 3.989 3.960 0.004 0.000 0.238 94 G HA3 0.027 3.989 3.960 0.004 0.000 0.238 94 G C -0.414 174.664 174.900 0.298 0.000 1.277 94 G CA 0.001 45.208 45.100 0.178 0.000 0.851 94 G HN 0.008 nan 8.290 nan 0.000 0.573 95 T N 1.197 115.938 114.554 0.313 0.000 2.758 95 T HA 0.544 4.896 4.350 0.004 0.000 0.285 95 T C 0.608 175.437 174.700 0.215 0.000 0.981 95 T CA 0.026 62.283 62.100 0.262 0.000 0.965 95 T CB 1.408 70.383 68.868 0.179 0.000 0.927 95 T HN 0.876 nan 8.240 nan 0.000 0.448 96 A N 5.549 128.441 122.820 0.121 0.000 2.520 96 A HA 0.432 4.754 4.320 0.004 0.000 0.245 96 A C 0.540 178.022 177.584 -0.170 0.000 1.072 96 A CA -0.209 51.634 52.037 -0.324 0.000 0.761 96 A CB -0.107 18.740 19.000 -0.254 0.000 1.004 96 A HN 0.682 nan 8.150 nan 0.000 0.499 97 M N 1.967 121.446 119.600 -0.203 0.000 2.249 97 M HA 0.409 4.891 4.480 0.004 0.000 0.351 97 M C 0.071 176.402 176.300 0.052 0.000 1.180 97 M CA 0.273 55.561 55.300 -0.019 0.000 1.127 97 M CB 0.856 33.460 32.600 0.007 0.000 1.546 97 M HN 0.599 nan 8.290 nan 0.000 0.461 98 S N 0.585 116.327 115.700 0.071 0.000 2.541 98 S HA 0.840 5.312 4.470 0.004 0.000 0.280 98 S C 0.029 174.673 174.600 0.073 0.000 1.112 98 S CA -0.013 58.200 58.200 0.022 0.000 0.925 98 S CB 2.082 65.260 63.200 -0.036 0.000 1.067 98 S HN 1.153 nan 8.310 nan 0.000 0.479 99 G N 2.849 111.669 108.800 0.033 0.000 2.741 99 G HA2 -0.219 3.743 3.960 0.004 0.000 0.222 99 G HA3 -0.219 3.743 3.960 0.004 0.000 0.222 99 G C -0.297 174.682 174.900 0.133 0.000 1.364 99 G CA 0.017 45.149 45.100 0.053 0.000 0.866 99 G HN 0.759 nan 8.290 nan 0.000 0.555 100 N N -0.215 118.513 118.700 0.047 0.000 2.200 100 N HA 0.385 5.127 4.740 0.004 0.000 0.224 100 N C 0.213 175.664 175.510 -0.099 0.000 1.179 100 N CA 0.265 53.310 53.050 -0.009 0.000 0.877 100 N CB 0.826 39.312 38.487 -0.003 0.000 1.072 100 N HN 0.480 nan 8.380 nan 0.000 0.519 101 S N -0.297 115.364 115.700 -0.065 0.000 2.722 101 S HA 0.330 4.803 4.470 0.004 0.000 0.292 101 S C -0.495 174.055 174.600 -0.082 0.000 1.135 101 S CA -0.741 57.417 58.200 -0.070 0.000 1.003 101 S CB 0.940 64.160 63.200 0.033 0.000 1.067 101 S HN 0.188 nan 8.310 nan 0.000 0.546 102 W N 1.923 123.247 121.300 0.039 0.000 2.251 102 W HA 0.253 4.916 4.660 0.005 0.000 0.327 102 W C 0.635 177.179 176.519 0.041 0.000 1.361 102 W CA 0.150 57.522 57.345 0.044 0.000 1.234 102 W CB 0.404 29.888 29.460 0.040 0.000 1.212 102 W HN 0.396 nan 8.180 nan 0.000 0.557 103 E N 2.126 122.508 120.200 0.303 0.000 2.288 103 E HA 0.091 4.444 4.350 0.004 0.000 0.268 103 E C -0.899 175.816 176.600 0.192 0.000 0.885 103 E CA -1.338 55.176 56.400 0.190 0.000 0.767 103 E CB 1.473 31.247 29.700 0.124 0.000 1.220 103 E HN 0.247 nan 8.360 nan 0.000 0.427 104 N N 1.365 120.144 118.700 0.132 0.000 2.431 104 N HA 0.013 4.755 4.740 0.004 0.000 0.265 104 N C 0.441 176.034 175.510 0.137 0.000 1.184 104 N CA 0.124 53.241 53.050 0.111 0.000 0.943 104 N CB 0.633 39.150 38.487 0.050 0.000 1.080 104 N HN 0.325 nan 8.380 nan 0.000 0.477 105 V N 1.489 121.514 119.914 0.186 0.000 3.605 105 V HA 0.488 4.610 4.120 0.004 0.000 0.284 105 V C -0.213 176.061 176.094 0.301 0.000 1.386 105 V CA -0.122 62.305 62.300 0.213 0.000 1.053 105 V CB -0.738 31.208 31.823 0.206 0.000 0.857 105 V HN 0.406 nan 8.190 nan 0.000 0.436 106 F N 1.471 121.478 119.950 0.095 0.000 2.839 106 F HA 0.575 5.104 4.527 0.004 0.000 0.344 106 F C 1.004 176.845 175.800 0.069 0.000 1.242 106 F CA -0.678 57.377 58.000 0.092 0.000 1.091 106 F CB 1.525 40.599 39.000 0.124 0.000 1.374 106 F HN 0.053 nan 8.300 nan 0.000 0.553 107 S N 3.339 118.952 115.700 -0.144 0.000 2.400 107 S HA 0.367 4.839 4.470 0.004 0.000 0.232 107 S C 1.030 175.270 174.600 -0.600 0.000 1.025 107 S CA 0.826 58.839 58.200 -0.312 0.000 0.993 107 S CB -0.905 62.188 63.200 -0.178 0.000 0.808 107 S HN 2.156 nan 8.310 nan 0.000 0.478 108 G N 0.006 108.105 108.800 -1.169 0.000 2.497 108 G HA2 0.249 4.211 3.960 0.004 0.000 0.686 108 G HA3 0.249 4.211 3.960 0.004 0.000 0.686 108 G C -0.929 173.896 174.900 -0.125 0.000 1.288 108 G CA -0.512 44.123 45.100 -0.775 0.000 0.899 108 G HN 1.141 nan 8.290 nan 0.000 0.608 109 W N -1.115 120.168 121.300 -0.029 0.000 3.042 109 W HA 0.707 5.369 4.660 0.004 0.000 0.342 109 W C -1.023 175.526 176.519 0.050 0.000 1.240 109 W CA -1.489 55.915 57.345 0.098 0.000 1.166 109 W CB 0.735 30.300 29.460 0.176 0.000 1.469 109 W HN 1.091 nan 8.180 nan 0.000 0.579 110 c N 2.227 120.773 118.600 -0.089 0.000 2.408 110 c HA 0.569 5.141 4.570 0.004 0.000 0.321 110 c C 0.602 174.362 174.090 -0.551 0.000 1.245 110 c CA -0.581 55.484 56.329 -0.440 0.000 1.523 110 c CB 1.021 43.372 42.510 -0.264 0.000 2.178 110 c HN 0.503 nan 8.230 nan 0.000 0.488 111 V N 3.457 122.894 119.914 -0.795 0.000 2.834 111 V HA 0.643 4.765 4.120 0.004 0.000 0.301 111 V C 0.995 176.962 176.094 -0.213 0.000 1.066 111 V CA 0.566 62.503 62.300 -0.606 0.000 1.052 111 V CB 1.380 32.865 31.823 -0.563 0.000 1.021 111 V HN 1.112 nan 8.190 nan 0.000 0.480 112 G N 3.446 112.208 108.800 -0.063 0.000 2.630 112 G HA2 0.331 4.293 3.960 0.004 0.000 0.236 112 G HA3 0.331 4.293 3.960 0.004 0.000 0.236 112 G C 1.056 175.932 174.900 -0.040 0.000 1.248 112 G CA 0.127 45.212 45.100 -0.024 0.000 0.844 112 G HN 1.495 nan 8.290 nan 0.000 0.588 113 A N 1.007 123.810 122.820 -0.029 0.000 2.024 113 A HA -0.058 4.264 4.320 0.004 0.000 0.220 113 A C 1.686 179.262 177.584 -0.014 0.000 1.164 113 A CA 1.314 53.335 52.037 -0.027 0.000 0.643 113 A CB -0.047 18.941 19.000 -0.021 0.000 0.806 113 A HN 0.549 nan 8.150 nan 0.000 0.451 114 N N -1.025 117.673 118.700 -0.003 0.000 2.433 114 N HA 0.139 4.881 4.740 0.004 0.000 0.270 114 N C -0.428 175.090 175.510 0.013 0.000 1.354 114 N CA 0.259 53.312 53.050 0.006 0.000 0.889 114 N CB 1.028 39.520 38.487 0.009 0.000 1.285 114 N HN 0.367 nan 8.380 nan 0.000 0.503 115 T N -0.617 113.942 114.554 0.009 0.000 2.716 115 T HA 0.824 5.176 4.350 0.004 0.000 0.286 115 T C -1.628 173.073 174.700 0.003 0.000 1.052 115 T CA -0.476 61.636 62.100 0.020 0.000 1.024 115 T CB 1.953 70.844 68.868 0.038 0.000 1.349 115 T HN 0.057 nan 8.240 nan 0.000 0.525 116 A N 0.659 123.486 122.820 0.011 0.000 2.498 116 A HA 0.898 5.221 4.320 0.004 0.000 0.298 116 A C -0.405 177.153 177.584 -0.043 0.000 1.075 116 A CA -0.355 51.650 52.037 -0.053 0.000 0.714 116 A CB 1.792 20.806 19.000 0.023 0.000 1.299 116 A HN 0.908 nan 8.150 nan 0.000 0.407 117 S N -1.139 114.468 115.700 -0.155 0.000 2.815 117 S HA 0.854 5.326 4.470 0.004 0.000 0.296 117 S C -0.660 173.888 174.600 -0.087 0.000 1.224 117 S CA 0.365 58.572 58.200 0.011 0.000 0.938 117 S CB 1.042 64.433 63.200 0.317 0.000 1.285 117 S HN 1.933 nan 8.310 nan 0.000 0.549 118 T N 0.363 115.005 114.554 0.146 0.000 2.901 118 T HA 0.744 5.096 4.350 0.004 0.000 0.293 118 T C -1.332 173.580 174.700 0.353 0.000 1.084 118 T CA -0.649 61.553 62.100 0.169 0.000 1.008 118 T CB 1.660 70.617 68.868 0.148 0.000 1.170 118 T HN 0.546 nan 8.240 nan 0.000 0.509 119 Q N -0.022 120.015 119.800 0.395 0.000 2.340 119 Q HA 0.713 5.055 4.340 0.004 0.000 0.268 119 Q C -0.273 175.991 176.000 0.440 0.000 1.031 119 Q CA -0.340 55.778 55.803 0.524 0.000 0.804 119 Q CB 1.493 30.603 28.738 0.620 0.000 1.286 119 Q HN 1.146 nan 8.270 nan 0.000 0.448 120 G N 1.977 110.956 108.800 0.298 0.000 3.075 120 G HA2 0.812 4.775 3.960 0.004 0.000 0.253 120 G HA3 0.812 4.775 3.960 0.004 0.000 0.253 120 G C -1.397 173.626 174.900 0.205 0.000 1.353 120 G CA -0.367 44.848 45.100 0.192 0.000 1.051 120 G HN 0.850 nan 8.290 nan 0.000 0.553 121 L N -2.789 118.507 121.223 0.122 0.000 2.838 121 L HA 0.874 5.216 4.340 0.004 0.000 0.266 121 L C -0.441 176.428 176.870 -0.000 0.000 1.040 121 L CA -0.988 53.922 54.840 0.116 0.000 0.906 121 L CB 1.469 43.722 42.059 0.322 0.000 1.501 121 L HN 1.003 nan 8.230 nan 0.000 0.407 122 S N -0.830 114.845 115.700 -0.042 0.000 2.550 122 S HA 0.961 5.433 4.470 0.004 0.000 0.270 122 S C -1.342 173.231 174.600 -0.046 0.000 1.145 122 S CA -0.650 57.475 58.200 -0.125 0.000 0.852 122 S CB 1.846 64.786 63.200 -0.432 0.000 1.119 122 S HN 0.960 nan 8.310 nan 0.000 0.465 123 V N 1.695 121.621 119.914 0.019 0.000 2.686 123 V HA 0.764 4.886 4.120 0.004 0.000 0.306 123 V C -0.310 175.901 176.094 0.196 0.000 1.065 123 V CA -0.615 61.667 62.300 -0.031 0.000 0.894 123 V CB 1.919 33.504 31.823 -0.396 0.000 1.004 123 V HN 1.050 nan 8.190 nan 0.000 0.424 124 R N 2.935 123.570 120.500 0.225 0.000 2.673 124 R HA 0.887 5.229 4.340 0.004 0.000 0.281 124 R C -1.705 174.764 176.300 0.283 0.000 0.991 124 R CA -0.472 55.748 56.100 0.201 0.000 0.896 124 R CB 2.384 32.749 30.300 0.108 0.000 1.201 124 R HN 0.727 nan 8.270 nan 0.000 0.457 125 V N -0.397 119.621 119.914 0.174 0.000 3.007 125 V HA 0.778 4.900 4.120 0.004 0.000 0.311 125 V C -0.856 175.311 176.094 0.123 0.000 1.120 125 V CA -0.503 61.931 62.300 0.222 0.000 0.980 125 V CB 1.977 33.878 31.823 0.130 0.000 1.033 125 V HN 0.926 nan 8.190 nan 0.000 0.429 126 T N 0.995 115.670 114.554 0.201 0.000 2.861 126 T HA 0.788 5.141 4.350 0.004 0.000 0.287 126 T C -3.075 171.624 174.700 -0.001 0.000 1.003 126 T CA -2.191 59.936 62.100 0.045 0.000 0.977 126 T CB 1.793 70.747 68.868 0.143 0.000 0.996 126 T HN 0.705 nan 8.240 nan 0.000 0.448 127 P HA 0.475 nan 4.420 nan 0.000 0.275 127 P C -0.960 176.330 177.300 -0.017 0.000 1.228 127 P CA -0.599 62.424 63.100 -0.127 0.000 0.786 127 P CB 0.791 32.234 31.700 -0.428 0.000 0.927 128 V N 3.845 123.759 119.914 0.000 0.000 2.531 128 V HA 0.309 4.431 4.120 0.004 0.000 0.301 128 V C 0.068 176.143 176.094 -0.033 0.000 1.034 128 V CA -0.721 61.596 62.300 0.027 0.000 0.865 128 V CB 1.880 33.716 31.823 0.021 0.000 0.995 128 V HN 0.388 nan 8.190 nan 0.000 0.424 129 I N 5.405 125.959 120.570 -0.027 0.000 2.371 129 I HA 0.282 4.454 4.170 0.004 0.000 0.290 129 I C 0.834 176.901 176.117 -0.083 0.000 1.028 129 I CA 0.285 61.495 61.300 -0.151 0.000 1.345 129 I CB 1.383 39.279 38.000 -0.173 0.000 1.407 129 I HN 0.611 nan 8.210 nan 0.000 0.501 130 L N 4.152 125.323 121.223 -0.086 0.000 2.388 130 L HA 0.087 4.430 4.340 0.004 0.000 0.209 130 L C 0.433 177.293 176.870 -0.017 0.000 1.061 130 L CA 0.397 55.215 54.840 -0.036 0.000 0.834 130 L CB -0.171 41.873 42.059 -0.024 0.000 1.029 130 L HN 0.369 nan 8.230 nan 0.000 0.473 131 K N 0.049 120.441 120.400 -0.014 0.000 2.513 131 K HA 0.689 5.011 4.320 0.004 0.000 0.251 131 K C -0.372 176.287 176.600 0.097 0.000 0.939 131 K CA -0.649 55.662 56.287 0.039 0.000 0.793 131 K CB 1.745 34.277 32.500 0.054 0.000 1.241 131 K HN 0.192 nan 8.250 nan 0.000 0.431 132 R N 1.477 122.057 120.500 0.133 0.000 2.459 132 R HA 0.601 4.943 4.340 0.004 0.000 0.281 132 R C 0.300 176.748 176.300 0.246 0.000 1.050 132 R CA -0.188 56.069 56.100 0.262 0.000 1.055 132 R CB -0.322 30.091 30.300 0.189 0.000 1.045 132 R HN 0.957 nan 8.270 nan 0.000 0.495 137 R N -0.795 119.502 120.500 -0.339 0.000 2.795 137 R HA 0.690 5.032 4.340 0.004 0.000 0.275 137 R C -1.757 174.238 176.300 -0.508 0.000 0.981 137 R CA -0.567 55.373 56.100 -0.267 0.000 0.917 137 R CB 1.630 31.884 30.300 -0.076 0.000 1.202 137 R HN 0.274 nan 8.270 nan 0.000 0.469 138 Y N -0.265 120.078 120.300 0.072 0.000 2.338 138 Y HA 0.367 4.918 4.550 0.002 0.000 0.333 138 Y C -0.155 175.781 175.900 0.060 0.000 0.968 138 Y CA -0.650 57.483 58.100 0.055 0.000 1.123 138 Y CB 2.402 40.895 38.460 0.055 0.000 1.165 138 Y HN 0.370 nan 8.280 nan 0.000 0.452 139 S N 2.415 118.189 115.700 0.123 0.000 2.503 139 S HA 0.761 5.233 4.470 0.004 0.000 0.301 139 S C -0.742 173.830 174.600 -0.047 0.000 1.087 139 S CA -0.756 57.476 58.200 0.054 0.000 1.042 139 S CB 1.721 64.937 63.200 0.028 0.000 1.043 139 S HN 0.343 nan 8.310 nan 0.000 0.489 140 V N 3.258 123.045 119.914 -0.211 0.000 2.769 140 V HA 0.479 4.601 4.120 0.004 0.000 0.312 140 V C -0.440 175.501 176.094 -0.255 0.000 1.061 140 V CA -0.870 61.242 62.300 -0.313 0.000 0.931 140 V CB 1.997 33.440 31.823 -0.635 0.000 1.010 140 V HN 0.718 nan 8.190 nan 0.000 0.433 141 Q N 1.327 121.027 119.800 -0.166 0.000 2.185 141 Q HA 0.394 4.736 4.340 0.004 0.000 0.225 141 Q C -0.215 175.723 176.000 -0.103 0.000 0.983 141 Q CA -0.864 54.876 55.803 -0.106 0.000 0.950 141 Q CB 0.840 29.540 28.738 -0.063 0.000 1.176 141 Q HN 0.631 nan 8.270 nan 0.000 0.510 142 K N 0.528 120.894 120.400 -0.056 0.000 2.447 142 K HA 0.092 4.414 4.320 0.004 0.000 0.281 142 K C -0.955 175.624 176.600 -0.036 0.000 1.031 142 K CA 0.632 56.899 56.287 -0.034 0.000 1.019 142 K CB 0.166 32.659 32.500 -0.011 0.000 0.918 142 K HN 0.378 nan 8.250 nan 0.000 0.476 143 T N 2.642 117.178 114.554 -0.030 0.000 2.921 143 T HA 0.115 4.467 4.350 0.004 0.000 0.297 143 T C -0.958 173.738 174.700 -0.007 0.000 1.013 143 T CA -0.747 61.337 62.100 -0.026 0.000 0.990 143 T CB 1.593 70.435 68.868 -0.044 0.000 1.023 143 T HN 0.570 nan 8.240 nan 0.000 0.447 144 S N 2.174 117.868 115.700 -0.010 0.000 2.533 144 S HA 0.260 4.732 4.470 0.004 0.000 0.282 144 S C 0.989 175.586 174.600 -0.006 0.000 1.304 144 S CA -0.377 57.822 58.200 -0.003 0.000 1.063 144 S CB -0.121 63.070 63.200 -0.014 0.000 0.881 144 S HN 0.588 nan 8.310 nan 0.000 0.493 145 I N 3.819 124.399 120.570 0.016 0.000 3.136 145 I HA 0.398 4.570 4.170 0.004 0.000 0.262 145 I C 1.409 177.493 176.117 -0.055 0.000 1.132 145 I CA 0.569 61.857 61.300 -0.020 0.000 1.450 145 I CB 0.056 38.072 38.000 0.026 0.000 1.315 145 I HN 0.826 nan 8.210 nan 0.000 0.460 146 G N -0.571 108.248 108.800 0.032 0.000 2.399 146 G HA2 0.387 4.350 3.960 0.004 0.000 0.256 146 G HA3 0.387 4.350 3.960 0.004 0.000 0.256 146 G C -1.423 173.576 174.900 0.166 0.000 1.236 146 G CA -0.243 44.860 45.100 0.004 0.000 0.914 146 G HN 0.048 nan 8.290 nan 0.000 0.482 147 S N -1.254 114.556 115.700 0.184 0.000 2.625 147 S HA 0.775 5.247 4.470 0.004 0.000 0.271 147 S C -1.190 173.730 174.600 0.533 0.000 1.161 147 S CA -0.560 57.866 58.200 0.377 0.000 0.820 147 S CB 1.813 65.188 63.200 0.293 0.000 1.137 147 S HN 0.692 nan 8.310 nan 0.000 0.470 148 I N 1.732 122.720 120.570 0.697 0.000 2.647 148 I HA 0.550 4.722 4.170 0.004 0.000 0.295 148 I C -0.597 175.872 176.117 0.586 0.000 1.078 148 I CA -0.776 60.927 61.300 0.671 0.000 1.048 148 I CB 2.219 40.609 38.000 0.650 0.000 1.239 148 I HN 0.654 nan 8.210 nan 0.000 0.421 149 R N 6.142 126.882 120.500 0.399 0.000 2.750 149 R HA 0.655 4.998 4.340 0.004 0.000 0.281 149 R C -0.683 175.622 176.300 0.009 0.000 0.972 149 R CA -0.916 55.261 56.100 0.129 0.000 0.912 149 R CB 2.230 32.357 30.300 -0.289 0.000 1.187 149 R HN 0.594 nan 8.270 nan 0.000 0.464 150 M N 2.385 121.864 119.600 -0.202 0.000 2.241 150 M HA 0.278 4.760 4.480 0.004 0.000 0.335 150 M C -0.809 175.359 176.300 -0.220 0.000 1.122 150 M CA 0.178 55.230 55.300 -0.413 0.000 1.164 150 M CB 1.107 33.068 32.600 -1.065 0.000 1.459 150 M HN 0.860 nan 8.290 nan 0.000 0.461 151 R N 4.580 125.008 120.500 -0.119 0.000 2.415 151 R HA 0.513 4.856 4.340 0.004 0.000 0.292 151 R C -2.810 173.484 176.300 -0.010 0.000 1.295 151 R CA -1.541 54.514 56.100 -0.074 0.000 1.137 151 R CB 1.122 31.392 30.300 -0.050 0.000 1.135 151 R HN 0.452 nan 8.270 nan 0.000 0.560 152 P HA 0.092 nan 4.420 nan 0.000 0.272 152 P C -1.457 175.800 177.300 -0.071 0.000 1.223 152 P CA 0.174 63.169 63.100 -0.174 0.000 0.784 152 P CB 0.381 31.945 31.700 -0.227 0.000 0.923 153 Y N -1.253 118.851 120.300 -0.326 0.000 2.744 153 Y HA 0.507 5.059 4.550 0.004 0.000 0.330 153 Y C 0.253 175.995 175.900 -0.264 0.000 1.263 153 Y CA -1.369 56.585 58.100 -0.244 0.000 1.065 153 Y CB 0.340 38.688 38.460 -0.187 0.000 1.306 153 Y HN 0.323 nan 8.280 nan 0.000 0.459 154 N N -0.136 118.547 118.700 -0.028 0.000 2.741 154 N HA -0.123 4.619 4.740 0.004 0.000 0.250 154 N C 0.694 176.090 175.510 -0.189 0.000 1.115 154 N CA 2.269 55.242 53.050 -0.128 0.000 0.724 154 N CB -1.302 37.023 38.487 -0.271 0.000 1.090 154 N HN 1.981 nan 8.380 nan 0.000 0.558 155 G N -3.013 105.687 108.800 -0.166 0.000 2.175 155 G HA2 -0.275 3.687 3.960 0.004 0.000 0.244 155 G HA3 -0.275 3.687 3.960 0.004 0.000 0.244 155 G C 0.238 175.003 174.900 -0.226 0.000 0.982 155 G CA 0.391 45.396 45.100 -0.158 0.000 0.641 155 G HN 0.690 nan 8.290 nan 0.000 0.527 156 S N -0.246 115.223 115.700 -0.385 0.000 2.579 156 S HA 0.566 5.038 4.470 0.004 0.000 0.275 156 S C 0.471 174.866 174.600 -0.342 0.000 1.345 156 S CA 0.718 58.576 58.200 -0.570 0.000 1.031 156 S CB 1.567 63.996 63.200 -1.286 0.000 0.892 156 S HN 0.905 nan 8.310 nan 0.000 0.529 157 S N 0.426 116.043 115.700 -0.138 0.000 2.500 157 S HA 0.593 5.066 4.470 0.004 0.000 0.301 157 S C 0.702 175.408 174.600 0.176 0.000 1.092 157 S CA -0.423 57.788 58.200 0.019 0.000 1.030 157 S CB 1.256 64.478 63.200 0.036 0.000 1.031 157 S HN 0.761 nan 8.310 nan 0.000 0.483 158 A N 4.084 126.957 122.820 0.088 0.000 1.968 158 A HA 0.436 4.758 4.320 0.004 0.000 0.217 158 A C 1.687 179.312 177.584 0.067 0.000 1.169 158 A CA 1.346 53.434 52.037 0.084 0.000 0.638 158 A CB -1.662 17.340 19.000 0.004 0.000 0.812 158 A HN 1.956 nan 8.150 nan 0.000 0.446 159 G N -0.410 108.419 108.800 0.048 0.000 2.622 159 G HA2 -0.394 3.568 3.960 0.004 0.000 0.307 159 G HA3 -0.394 3.568 3.960 0.004 0.000 0.307 159 G C 1.200 176.117 174.900 0.028 0.000 1.226 159 G CA 1.940 47.063 45.100 0.038 0.000 0.997 159 G HN 1.542 nan 8.290 nan 0.000 0.551 160 S N -0.600 115.120 115.700 0.033 0.000 2.524 160 S HA 0.501 4.973 4.470 0.004 0.000 0.215 160 S C 0.921 175.542 174.600 0.036 0.000 0.986 160 S CA 0.745 58.961 58.200 0.026 0.000 0.911 160 S CB 0.451 63.666 63.200 0.025 0.000 0.805 160 S HN 1.116 nan 8.310 nan 0.000 0.501 161 V N 2.976 122.925 119.914 0.059 0.000 2.763 161 V HA 0.081 4.203 4.120 0.004 0.000 0.306 161 V C 0.703 176.839 176.094 0.071 0.000 1.059 161 V CA -0.241 62.120 62.300 0.102 0.000 1.138 161 V CB 0.577 32.496 31.823 0.160 0.000 0.940 161 V HN 0.579 nan 8.190 nan 0.000 0.489 162 Q N 2.471 122.276 119.800 0.008 0.000 2.263 162 Q HA 0.000 4.343 4.340 0.004 0.000 0.289 162 Q C 1.079 177.095 176.000 0.027 0.000 1.061 162 Q CA 0.648 56.349 55.803 -0.170 0.000 0.927 162 Q CB 0.844 29.173 28.738 -0.681 0.000 1.154 162 Q HN 1.018 nan 8.270 nan 0.000 0.378 163 T N -0.653 113.923 114.554 0.036 0.000 3.015 163 T HA 0.151 4.503 4.350 0.004 0.000 0.250 163 T C 0.346 175.194 174.700 0.247 0.000 1.057 163 T CA 0.158 62.334 62.100 0.127 0.000 1.066 163 T CB 0.461 69.314 68.868 -0.024 0.000 0.959 163 T HN 0.462 nan 8.240 nan 0.000 0.488 164 T N 2.619 117.255 114.554 0.136 0.000 2.863 164 T HA 0.695 5.047 4.350 0.004 0.000 0.285 164 T C -0.632 174.128 174.700 0.100 0.000 1.009 164 T CA -0.655 61.560 62.100 0.191 0.000 0.989 164 T CB 2.101 71.063 68.868 0.156 0.000 1.004 164 T HN 0.419 nan 8.240 nan 0.000 0.455 165 V N 0.669 120.678 119.914 0.157 0.000 2.914 165 V HA 0.773 4.895 4.120 0.004 0.000 0.314 165 V C -0.934 175.029 176.094 -0.219 0.000 1.084 165 V CA -1.073 61.192 62.300 -0.059 0.000 0.963 165 V CB 2.217 33.998 31.823 -0.070 0.000 1.025 165 V HN 0.778 nan 8.190 nan 0.000 0.432 166 N N 1.385 119.819 118.700 -0.444 0.000 2.432 166 N HA 0.731 5.473 4.740 0.004 0.000 0.292 166 N C -1.481 173.454 175.510 -0.958 0.000 1.193 166 N CA -0.184 52.588 53.050 -0.464 0.000 0.878 166 N CB 2.009 40.378 38.487 -0.197 0.000 1.252 166 N HN 0.704 nan 8.380 nan 0.000 0.520 167 F N -0.295 119.632 119.950 -0.039 0.000 2.556 167 F HA 0.427 4.956 4.527 0.003 0.000 0.314 167 F C 0.092 175.866 175.800 -0.044 0.000 1.106 167 F CA -0.596 57.367 58.000 -0.063 0.000 0.911 167 F CB 1.978 40.962 39.000 -0.026 0.000 1.190 167 F HN 0.129 nan 8.300 nan 0.000 0.448 168 S N 2.523 118.287 115.700 0.108 0.000 2.521 168 S HA 0.564 5.036 4.470 0.004 0.000 0.295 168 S C -1.320 173.341 174.600 0.102 0.000 1.098 168 S CA -0.583 57.658 58.200 0.069 0.000 0.999 168 S CB 1.930 65.139 63.200 0.015 0.000 1.034 168 S HN 0.553 nan 8.310 nan 0.000 0.483 169 L N 3.856 125.130 121.223 0.085 0.000 2.313 169 L HA 0.406 4.748 4.340 0.004 0.000 0.282 169 L C -0.054 176.867 176.870 0.086 0.000 1.092 169 L CA -0.025 54.881 54.840 0.110 0.000 0.831 169 L CB 0.109 42.218 42.059 0.083 0.000 1.159 169 L HN 0.478 nan 8.230 nan 0.000 0.442 170 N N 5.895 124.676 118.700 0.136 0.000 2.508 170 N HA 0.243 4.986 4.740 0.004 0.000 0.264 170 N C -2.445 173.127 175.510 0.103 0.000 1.216 170 N CA -1.485 51.636 53.050 0.118 0.000 0.943 170 N CB 0.401 38.982 38.487 0.156 0.000 1.113 170 N HN 0.429 nan 8.380 nan 0.000 0.447 171 P HA 0.067 nan 4.420 nan 0.000 0.266 171 P C -0.815 176.559 177.300 0.123 0.000 1.195 171 P CA 0.397 63.488 63.100 -0.016 0.000 0.768 171 P CB 0.181 31.882 31.700 0.002 0.000 0.838 172 F N -1.048 118.958 119.950 0.093 0.000 2.643 172 F HA 0.776 5.305 4.527 0.003 0.000 0.314 172 F C -1.010 174.861 175.800 0.118 0.000 1.096 172 F CA -1.104 56.982 58.000 0.143 0.000 0.953 172 F CB 0.700 39.853 39.000 0.256 0.000 1.345 172 F HN 0.015 nan 8.300 nan 0.000 0.468 173 T N 2.792 117.654 114.554 0.513 0.000 2.861 173 T HA 0.657 5.009 4.350 0.004 0.000 0.287 173 T C -0.812 174.106 174.700 0.363 0.000 1.003 173 T CA -0.540 61.768 62.100 0.346 0.000 0.977 173 T CB 1.442 70.412 68.868 0.171 0.000 0.996 173 T HN 0.606 nan 8.240 nan 0.000 0.448 174 L N 2.654 124.078 121.223 0.334 0.000 2.307 174 L HA 0.636 4.978 4.340 0.004 0.000 0.284 174 L C 0.714 177.788 176.870 0.339 0.000 1.023 174 L CA -0.947 54.037 54.840 0.240 0.000 0.810 174 L CB 1.031 43.101 42.059 0.019 0.000 1.231 174 L HN 0.848 nan 8.230 nan 0.000 0.423 175 N N 0.645 119.562 118.700 0.361 0.000 2.430 175 N HA 0.520 5.262 4.740 0.004 0.000 0.292 175 N C -0.046 175.690 175.510 0.376 0.000 1.051 175 N CA 0.007 53.229 53.050 0.287 0.000 0.917 175 N CB 0.834 nan 38.487 nan 0.000 1.164 175 N HN 0.778 nan 8.380 nan 0.000 0.484 176 D N 0.000 120.577 120.400 0.294 0.000 6.856 176 D HA 0.000 4.642 4.640 0.004 0.000 0.175 176 D CA 0.000 54.167 54.000 0.278 0.000 0.868 176 D CB 0.000 40.897 40.800 0.162 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683