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 1zpl_1_B 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 0.000 177.361 177.584 -0.371 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 V N 0.448 120.142 119.914 -0.367 0.000 2.969 2 V HA 0.848 4.869 4.120 -0.165 0.000 0.304 2 V C -1.022 175.022 176.094 -0.084 0.000 1.192 2 V CA 0.496 62.532 62.300 -0.441 0.000 0.962 2 V CB 2.293 33.511 31.823 -1.008 0.000 1.045 2 V HN 2.230 nan 8.190 nan 0.000 0.428 3 S N 5.188 120.939 115.700 0.084 0.000 2.541 3 S HA 0.684 5.055 4.470 -0.165 0.000 0.271 3 S C -1.169 173.619 174.600 0.313 0.000 1.133 3 S CA -0.559 57.746 58.200 0.174 0.000 0.876 3 S CB 1.705 64.964 63.200 0.098 0.000 1.105 3 S HN 1.192 nan 8.310 nan 0.000 0.470 4 F N 3.448 123.471 119.950 0.121 0.000 2.424 4 F HA 0.557 4.984 4.527 -0.167 0.000 0.356 4 F C 0.648 176.396 175.800 -0.088 0.000 1.110 4 F CA -1.490 56.497 58.000 -0.021 0.000 1.161 4 F CB 0.488 39.481 39.000 -0.012 0.000 1.115 4 F HN 0.666 nan 8.300 nan 0.000 0.507 5 I N 3.408 123.586 120.570 -0.654 0.000 3.947 5 I HA 0.534 4.604 4.170 -0.165 0.000 0.327 5 I C 0.622 176.285 176.117 -0.756 0.000 1.519 5 I CA -0.234 60.720 61.300 -0.577 0.000 1.122 5 I CB -0.128 37.733 38.000 -0.232 0.000 1.146 5 I HN 0.562 nan 8.210 nan 0.000 0.442 6 G N 0.895 108.862 108.800 -1.388 0.000 2.857 6 G HA2 0.631 4.491 3.960 -0.165 0.000 0.217 6 G HA3 0.631 4.491 3.960 -0.165 0.000 0.217 6 G C -0.904 173.585 174.900 -0.686 0.000 1.357 6 G CA -0.555 44.051 45.100 -0.822 0.000 1.033 6 G HN 0.219 nan 8.290 nan 0.000 0.571 7 S N -1.299 114.292 115.700 -0.181 0.000 2.501 7 S HA 0.440 4.810 4.470 -0.165 0.000 0.301 7 S C 1.039 175.721 174.600 0.137 0.000 1.096 7 S CA -0.542 57.653 58.200 -0.009 0.000 1.063 7 S CB 1.871 65.046 63.200 -0.043 0.000 1.042 7 S HN 0.504 nan 8.310 nan 0.000 0.494 8 T N 1.713 116.350 114.554 0.139 0.000 2.812 8 T HA 0.012 4.262 4.350 -0.165 0.000 0.264 8 T C 0.363 174.979 174.700 -0.141 0.000 1.042 8 T CA 1.167 63.273 62.100 0.009 0.000 1.140 8 T CB -0.021 68.848 68.868 0.002 0.000 0.870 8 T HN 0.438 nan 8.240 nan 0.000 0.445 9 E N 2.289 122.411 120.200 -0.130 0.000 2.179 9 E HA 0.436 4.687 4.350 -0.165 0.000 0.275 9 E C -0.606 175.853 176.600 -0.235 0.000 0.945 9 E CA -0.406 55.886 56.400 -0.180 0.000 0.792 9 E CB 1.052 30.694 29.700 -0.097 0.000 1.125 9 E HN 0.281 nan 8.360 nan 0.000 0.397 10 N N 2.245 120.746 118.700 -0.331 0.000 2.310 10 N HA 0.230 4.871 4.740 -0.165 0.000 0.292 10 N C -1.283 174.142 175.510 -0.142 0.000 1.049 10 N CA -0.577 52.244 53.050 -0.381 0.000 0.849 10 N CB 2.125 40.075 38.487 -0.895 0.000 1.532 10 N HN 0.266 nan 8.380 nan 0.000 0.479 11 D N 1.096 121.482 120.400 -0.023 0.000 2.210 11 D HA 0.249 4.790 4.640 -0.165 0.000 0.249 11 D C -0.041 176.376 176.300 0.196 0.000 1.078 11 D CA -0.108 53.947 54.000 0.092 0.000 0.875 11 D CB 2.307 43.166 40.800 0.098 0.000 1.175 11 D HN 0.060 nan 8.370 nan 0.000 0.440 12 V N 1.632 121.669 119.914 0.204 0.000 2.370 12 V HA 0.649 4.669 4.120 -0.165 0.000 0.283 12 V C 0.741 176.953 176.094 0.197 0.000 1.023 12 V CA -0.262 62.177 62.300 0.232 0.000 0.857 12 V CB 0.651 32.587 31.823 0.188 0.000 0.985 12 V HN 0.866 nan 8.190 nan 0.000 0.443 13 G N 6.665 115.581 108.800 0.194 0.000 2.733 13 G HA2 -0.078 3.783 3.960 -0.165 0.000 0.686 13 G HA3 -0.078 3.783 3.960 -0.165 0.000 0.686 13 G C -2.722 172.290 174.900 0.185 0.000 1.373 13 G CA -0.721 44.484 45.100 0.175 0.000 0.838 13 G HN 0.674 nan 8.290 nan 0.000 0.588 14 P HA 0.394 nan 4.420 nan 0.000 0.275 14 P C 0.312 177.699 177.300 0.145 0.000 1.228 14 P CA 0.038 63.221 63.100 0.137 0.000 0.786 14 P CB 1.456 33.216 31.700 0.100 0.000 0.927 15 S N 2.990 118.756 115.700 0.110 0.000 2.537 15 S HA 0.079 4.449 4.470 -0.165 0.000 0.286 15 S C 1.142 175.796 174.600 0.090 0.000 1.299 15 S CA -0.319 57.941 58.200 0.100 0.000 1.067 15 S CB -0.966 62.276 63.200 0.070 0.000 0.864 15 S HN 0.485 nan 8.310 nan 0.000 0.494 16 L N 2.475 123.762 121.223 0.107 0.000 3.843 16 L HA -0.189 4.051 4.340 -0.165 0.000 0.411 16 L C 1.006 177.921 176.870 0.076 0.000 1.205 16 L CA 0.244 55.138 54.840 0.091 0.000 0.945 16 L CB -2.395 39.693 42.059 0.048 0.000 1.929 16 L HN 0.850 nan 8.230 nan 0.000 0.934 17 G N 0.046 108.914 108.800 0.113 0.000 2.544 17 G HA2 0.361 4.222 3.960 -0.165 0.000 0.242 17 G HA3 0.361 4.222 3.960 -0.165 0.000 0.242 17 G C 0.124 174.913 174.900 -0.185 0.000 1.247 17 G CA 0.110 45.166 45.100 -0.073 0.000 0.840 17 G HN 0.213 nan 8.290 nan 0.000 0.578 18 S N 0.054 115.473 115.700 -0.470 0.000 2.473 18 S HA 0.598 4.969 4.470 -0.165 0.000 0.307 18 S C -1.377 172.851 174.600 -0.620 0.000 1.094 18 S CA -0.272 57.737 58.200 -0.318 0.000 1.070 18 S CB 1.155 64.281 63.200 -0.122 0.000 1.019 18 S HN 0.487 nan 8.310 nan 0.000 0.480 19 Y N 0.473 120.821 120.300 0.081 0.000 2.425 19 Y HA 0.574 5.032 4.550 -0.155 0.000 0.344 19 Y C 0.436 176.469 175.900 0.222 0.000 0.969 19 Y CA -0.744 57.415 58.100 0.099 0.000 1.052 19 Y CB 1.869 40.346 38.460 0.029 0.000 1.215 19 Y HN 0.499 nan 8.280 nan 0.000 0.451 20 S N 2.673 118.547 115.700 0.291 0.000 2.664 20 S HA 0.555 4.925 4.470 -0.165 0.000 0.304 20 S C -0.442 174.142 174.600 -0.026 0.000 1.099 20 S CA -1.062 57.255 58.200 0.195 0.000 1.003 20 S CB 1.658 64.911 63.200 0.088 0.000 1.092 20 S HN 0.645 nan 8.310 nan 0.000 0.525 28 L N 0.511 121.719 121.223 -0.025 0.000 2.350 28 L HA 0.555 4.796 4.340 -0.165 0.000 0.275 28 L C -1.722 175.165 176.870 0.029 0.000 1.099 28 L CA -1.642 53.218 54.840 0.035 0.000 0.808 28 L CB -0.008 42.074 42.059 0.039 0.000 1.149 28 L HN 0.504 nan 8.230 nan 0.000 0.442 29 P HA 0.176 nan 4.420 nan 0.000 0.279 29 P C -1.167 176.250 177.300 0.196 0.000 1.239 29 P CA -0.311 62.846 63.100 0.095 0.000 0.789 29 P CB 1.041 32.778 31.700 0.060 0.000 0.933 30 F N 3.412 123.382 119.950 0.032 0.000 2.404 30 F HA 0.279 4.707 4.527 -0.165 0.000 0.354 30 F C -0.615 175.258 175.800 0.122 0.000 1.122 30 F CA -1.690 56.349 58.000 0.064 0.000 1.080 30 F CB 1.045 40.094 39.000 0.080 0.000 1.131 30 F HN -0.006 nan 8.300 nan 0.000 0.471 31 V N 7.661 127.738 119.914 0.272 0.000 2.439 31 V HA 0.218 4.239 4.120 -0.165 0.000 0.282 31 V C -0.192 175.838 176.094 -0.106 0.000 1.039 31 V CA -0.620 61.727 62.300 0.078 0.000 0.913 31 V CB 0.839 32.732 31.823 0.116 0.000 0.983 31 V HN 0.570 nan 8.190 nan 0.000 0.460 35 R N 1.816 122.206 120.500 -0.183 0.000 3.923 35 R HA -0.205 4.035 4.340 -0.165 0.000 0.400 35 R C -0.206 175.889 176.300 -0.340 0.000 0.241 35 R CA 1.529 57.490 56.100 -0.232 0.000 1.284 35 R CB -1.800 28.399 30.300 -0.168 0.000 1.006 35 R HN 0.454 nan 8.270 nan 0.000 0.559 36 N N 1.552 120.022 118.700 -0.383 0.000 2.203 36 N HA 0.076 4.716 4.740 -0.165 0.000 0.207 36 N C 0.939 176.235 175.510 -0.356 0.000 1.130 36 N CA -0.030 52.647 53.050 -0.621 0.000 0.861 36 N CB 0.315 38.210 38.487 -0.986 0.000 1.005 36 N HN 0.238 nan 8.380 nan 0.000 0.507 37 K N 1.146 121.430 120.400 -0.192 0.000 2.009 37 K HA 0.008 4.229 4.320 -0.165 0.000 0.210 37 K C 0.895 177.474 176.600 -0.035 0.000 1.049 37 K CA 0.857 57.118 56.287 -0.044 0.000 0.929 37 K CB -0.111 32.444 32.500 0.093 0.000 0.714 37 K HN 0.262 nan 8.250 nan 0.000 0.440 38 I N 1.471 121.950 120.570 -0.152 0.000 2.206 38 I HA 0.165 4.235 4.170 -0.165 0.000 0.292 38 I C 0.550 176.634 176.117 -0.056 0.000 1.156 38 I CA -0.475 60.752 61.300 -0.121 0.000 1.356 38 I CB 0.281 38.092 38.000 -0.316 0.000 1.494 38 I HN 0.024 nan 8.210 nan 0.000 0.601 39 G N 3.544 112.365 108.800 0.035 0.000 2.645 39 G HA2 0.493 4.354 3.960 -0.165 0.000 0.292 39 G HA3 0.493 4.354 3.960 -0.165 0.000 0.292 39 G C -2.374 172.700 174.900 0.291 0.000 1.415 39 G CA -0.468 44.715 45.100 0.138 0.000 0.785 39 G HN 0.167 nan 8.290 nan 0.000 0.483 40 Y N 0.116 120.542 120.300 0.210 0.000 2.457 40 Y HA 0.750 5.199 4.550 -0.168 0.000 0.343 40 Y C -0.571 175.402 175.900 0.123 0.000 0.994 40 Y CA -0.754 57.456 58.100 0.184 0.000 1.031 40 Y CB 2.369 40.958 38.460 0.214 0.000 1.246 40 Y HN 0.671 nan 8.280 nan 0.000 0.449 41 Q N 5.133 124.541 119.800 -0.652 0.000 2.315 41 Q HA 0.430 4.671 4.340 -0.165 0.000 0.273 41 Q C -2.171 173.423 176.000 -0.676 0.000 1.053 41 Q CA -0.813 54.641 55.803 -0.581 0.000 0.817 41 Q CB 1.751 30.157 28.738 -0.553 0.000 1.326 41 Q HN 0.749 nan 8.270 nan 0.000 0.423 42 N N 2.087 120.559 118.700 -0.381 0.000 2.572 42 N HA 0.298 4.939 4.740 -0.165 0.000 0.287 42 N C -0.846 174.610 175.510 -0.090 0.000 1.136 42 N CA 0.233 53.153 53.050 -0.217 0.000 0.900 42 N CB 1.876 40.324 38.487 -0.065 0.000 1.484 42 N HN 0.675 nan 8.380 nan 0.000 0.526 43 A N 3.106 125.869 122.820 -0.095 0.000 2.167 43 A HA 0.082 4.303 4.320 -0.165 0.000 0.214 43 A C 0.009 177.603 177.584 0.016 0.000 1.151 43 A CA 0.690 52.696 52.037 -0.052 0.000 0.735 43 A CB -0.325 18.631 19.000 -0.072 0.000 0.802 43 A HN 0.691 nan 8.150 nan 0.000 0.467 44 N N -0.880 117.824 118.700 0.007 0.000 2.804 44 N HA 0.404 5.045 4.740 -0.165 0.000 0.251 44 N C 0.080 175.569 175.510 -0.035 0.000 1.250 44 N CA -0.252 52.814 53.050 0.028 0.000 0.820 44 N CB 1.895 40.389 38.487 0.011 0.000 1.156 44 N HN -0.042 nan 8.380 nan 0.000 0.512 45 V N -0.633 119.269 119.914 -0.019 0.000 3.085 45 V HA 0.275 4.296 4.120 -0.165 0.000 0.245 45 V C 0.063 175.893 176.094 -0.440 0.000 1.114 45 V CA 0.575 62.695 62.300 -0.301 0.000 1.108 45 V CB 0.194 31.778 31.823 -0.399 0.000 0.798 45 V HN 0.617 nan 8.190 nan 0.000 0.471 46 W N -0.533 120.865 121.300 0.164 0.000 2.915 46 W HA 0.457 5.016 4.660 -0.169 0.000 0.337 46 W C -0.744 175.840 176.519 0.109 0.000 1.102 46 W CA -0.704 56.736 57.345 0.157 0.000 1.224 46 W CB 0.971 30.531 29.460 0.167 0.000 1.416 46 W HN 0.076 nan 8.180 nan 0.000 0.503 47 H N 4.401 123.586 119.070 0.193 0.000 2.517 47 H HA 0.495 4.952 4.556 -0.165 0.000 0.317 47 H C -0.663 174.671 175.328 0.011 0.000 1.080 47 H CA 0.053 56.155 56.048 0.090 0.000 1.301 47 H CB 1.273 31.052 29.762 0.028 0.000 1.425 47 H HN 0.494 nan 8.280 nan 0.000 0.471 48 I N 1.951 122.282 120.570 -0.399 0.000 2.785 48 I HA 0.651 4.721 4.170 -0.165 0.000 0.302 48 I C -0.896 175.013 176.117 -0.346 0.000 1.069 48 I CA -0.811 60.276 61.300 -0.354 0.000 1.045 48 I CB 2.418 40.279 38.000 -0.231 0.000 1.236 48 I HN 0.576 nan 8.210 nan 0.000 0.429 49 S N 1.757 117.340 115.700 -0.196 0.000 2.611 49 S HA 0.481 4.852 4.470 -0.165 0.000 0.268 49 S C -0.898 173.685 174.600 -0.029 0.000 1.156 49 S CA -1.120 57.021 58.200 -0.099 0.000 0.817 49 S CB 1.435 64.617 63.200 -0.030 0.000 1.122 49 S HN 0.838 nan 8.310 nan 0.000 0.466 50 K N 0.666 121.054 120.400 -0.021 0.000 3.689 50 K HA -0.142 4.079 4.320 -0.165 0.000 0.276 50 K C 0.982 177.572 176.600 -0.016 0.000 0.932 50 K CA 0.681 56.963 56.287 -0.009 0.000 0.758 50 K CB -2.092 30.413 32.500 0.009 0.000 1.500 50 K HN 2.018 nan 8.250 nan 0.000 0.448 51 G N 0.318 109.083 108.800 -0.058 0.000 2.162 51 G HA2 -0.363 3.497 3.960 -0.165 0.000 0.260 51 G HA3 -0.363 3.497 3.960 -0.165 0.000 0.260 51 G C 0.077 174.885 174.900 -0.153 0.000 0.976 51 G CA 0.231 45.268 45.100 -0.105 0.000 0.655 51 G HN 0.479 nan 8.290 nan 0.000 0.533 52 F N 1.325 121.113 119.950 -0.270 0.000 2.538 52 F HA 0.464 4.891 4.527 -0.167 0.000 0.371 52 F C 0.979 176.493 175.800 -0.477 0.000 1.087 52 F CA 0.017 57.827 58.000 -0.318 0.000 1.250 52 F CB 0.459 39.301 39.000 -0.265 0.000 1.110 52 F HN 0.189 nan 8.300 nan 0.000 0.570 53 c N 6.228 124.273 118.600 -0.925 0.000 2.351 53 c HA 0.791 5.261 4.570 -0.165 0.000 0.326 53 c C -0.286 173.223 174.090 -0.969 0.000 1.272 53 c CA -1.044 54.647 56.329 -1.062 0.000 1.650 53 c CB 0.846 42.411 42.510 -1.576 0.000 2.257 53 c HN 0.699 nan 8.230 nan 0.000 0.505 54 V N 2.908 122.545 119.914 -0.462 0.000 2.969 54 V HA 0.919 4.940 4.120 -0.165 0.000 0.304 54 V C -0.090 176.149 176.094 0.241 0.000 1.192 54 V CA 0.436 62.717 62.300 -0.032 0.000 0.962 54 V CB 2.150 34.032 31.823 0.098 0.000 1.045 54 V HN 1.087 nan 8.190 nan 0.000 0.428 55 G N 4.281 113.198 108.800 0.195 0.000 3.251 55 G HA2 0.829 4.690 3.960 -0.165 0.000 0.248 55 G HA3 0.829 4.690 3.960 -0.165 0.000 0.248 55 G C -1.673 173.345 174.900 0.197 0.000 1.320 55 G CA -0.839 44.315 45.100 0.090 0.000 0.982 55 G HN 0.844 nan 8.290 nan 0.000 0.575 56 L N 0.057 121.426 121.223 0.243 0.000 2.445 56 L HA 0.474 4.715 4.340 -0.165 0.000 0.262 56 L C -1.555 175.443 176.870 0.213 0.000 0.974 56 L CA -0.994 53.998 54.840 0.254 0.000 0.822 56 L CB 2.712 45.014 42.059 0.404 0.000 1.339 56 L HN 0.325 nan 8.230 nan 0.000 0.409 57 D N 1.077 121.599 120.400 0.204 0.000 2.342 57 D HA 0.682 5.223 4.640 -0.165 0.000 0.243 57 D C -0.347 176.254 176.300 0.501 0.000 1.019 57 D CA -0.168 54.002 54.000 0.284 0.000 0.864 57 D CB 2.689 43.585 40.800 0.161 0.000 1.315 57 D HN 0.667 nan 8.370 nan 0.000 0.468 58 G N 0.231 109.330 108.800 0.498 0.000 2.571 58 G HA2 0.586 4.447 3.960 -0.165 0.000 0.304 58 G HA3 0.586 4.447 3.960 -0.165 0.000 0.304 58 G C -1.159 173.831 174.900 0.151 0.000 1.314 58 G CA -0.646 44.686 45.100 0.386 0.000 0.975 58 G HN 0.294 nan 8.290 nan 0.000 0.485 59 K N 1.082 121.371 120.400 -0.185 0.000 2.513 59 K HA 0.590 4.810 4.320 -0.165 0.000 0.251 59 K C -1.411 174.983 176.600 -0.344 0.000 0.939 59 K CA -0.593 55.400 56.287 -0.490 0.000 0.793 59 K CB 2.564 34.260 32.500 -1.340 0.000 1.241 59 K HN 0.309 nan 8.250 nan 0.000 0.431 60 V N 3.936 123.666 119.914 -0.307 0.000 2.398 60 V HA 0.193 4.214 4.120 -0.165 0.000 0.286 60 V C -0.139 175.780 176.094 -0.291 0.000 1.026 60 V CA -0.477 61.596 62.300 -0.378 0.000 0.868 60 V CB 1.583 32.959 31.823 -0.746 0.000 0.982 60 V HN 0.873 nan 8.190 nan 0.000 0.443 61 D N 3.026 123.285 120.400 -0.236 0.000 2.360 61 D HA 0.182 4.723 4.640 -0.165 0.000 0.210 61 D C 0.658 176.905 176.300 -0.088 0.000 1.047 61 D CA 0.242 54.156 54.000 -0.144 0.000 0.854 61 D CB 0.494 41.224 40.800 -0.116 0.000 0.936 61 D HN 0.364 nan 8.370 nan 0.000 0.514 62 L N 2.822 123.971 121.223 -0.123 0.000 2.461 62 L HA 0.156 4.397 4.340 -0.165 0.000 0.272 62 L C -1.865 175.082 176.870 0.128 0.000 1.197 62 L CA -1.386 53.447 54.840 -0.011 0.000 0.836 62 L CB 0.013 42.055 42.059 -0.028 0.000 1.105 62 L HN -0.184 nan 8.230 nan 0.000 0.477 63 P HA 0.056 nan 4.420 nan 0.000 0.271 63 P C -0.756 176.619 177.300 0.124 0.000 1.218 63 P CA -0.246 62.910 63.100 0.095 0.000 0.780 63 P CB 1.047 32.773 31.700 0.043 0.000 0.901 64 V N 3.922 123.862 119.914 0.044 0.000 2.461 64 V HA 0.077 4.098 4.120 -0.165 0.000 0.275 64 V C 1.465 177.508 176.094 -0.085 0.000 1.047 64 V CA 0.036 62.274 62.300 -0.102 0.000 0.955 64 V CB 1.145 32.873 31.823 -0.158 0.000 0.988 64 V HN 0.530 nan 8.190 nan 0.000 0.471 65 V N 1.585 121.434 119.914 -0.109 0.000 3.346 65 V HA 0.864 4.885 4.120 -0.165 0.000 0.309 65 V C 0.497 176.542 176.094 -0.081 0.000 1.457 65 V CA 0.544 62.802 62.300 -0.070 0.000 1.069 65 V CB -0.060 31.740 31.823 -0.039 0.000 0.944 65 V HN 1.142 nan 8.190 nan 0.000 0.449 66 G N 0.174 108.900 108.800 -0.122 0.000 2.341 66 G HA2 0.508 4.369 3.960 -0.165 0.000 0.293 66 G HA3 0.508 4.369 3.960 -0.165 0.000 0.293 66 G C -0.933 173.880 174.900 -0.146 0.000 1.298 66 G CA 0.102 45.139 45.100 -0.106 0.000 0.868 66 G HN 1.296 nan 8.290 nan 0.000 0.540 67 S N -1.629 114.004 115.700 -0.112 0.000 2.618 67 S HA 0.870 5.241 4.470 -0.165 0.000 0.277 67 S C -1.709 172.842 174.600 -0.081 0.000 1.138 67 S CA -0.846 57.280 58.200 -0.122 0.000 0.844 67 S CB 2.294 65.427 63.200 -0.111 0.000 1.127 67 S HN 1.883 nan 8.310 nan 0.000 0.474 68 L N 1.463 122.638 121.223 -0.080 0.000 2.580 68 L HA 0.497 4.737 4.340 -0.165 0.000 0.266 68 L C -0.983 175.867 176.870 -0.032 0.000 0.955 68 L CA 0.312 55.127 54.840 -0.041 0.000 0.886 68 L CB 1.189 43.232 42.059 -0.025 0.000 1.263 68 L HN 0.912 nan 8.230 nan 0.000 0.406 69 D N 4.456 124.847 120.400 -0.014 0.000 2.751 69 D HA -0.212 4.329 4.640 -0.165 0.000 0.233 69 D C 1.044 177.337 176.300 -0.011 0.000 1.149 69 D CA 1.592 55.592 54.000 -0.001 0.000 0.682 69 D CB -0.787 40.028 40.800 0.025 0.000 1.068 69 D HN 1.271 nan 8.370 nan 0.000 0.429 70 G N -0.162 108.619 108.800 -0.032 0.000 2.194 70 G HA2 -0.291 3.569 3.960 -0.165 0.000 0.236 70 G HA3 -0.291 3.569 3.960 -0.165 0.000 0.236 70 G C 0.117 174.976 174.900 -0.069 0.000 0.987 70 G CA 0.600 45.678 45.100 -0.038 0.000 0.635 70 G HN 0.702 nan 8.290 nan 0.000 0.520 71 Q N 0.371 120.107 119.800 -0.106 0.000 2.377 71 Q HA 0.788 5.028 4.340 -0.165 0.000 0.271 71 Q C -0.260 175.604 176.000 -0.226 0.000 1.077 71 Q CA -0.547 55.154 55.803 -0.171 0.000 0.820 71 Q CB 1.859 30.450 28.738 -0.245 0.000 1.347 71 Q HN 0.129 nan 8.270 nan 0.000 0.444 72 S N 1.625 117.137 115.700 -0.314 0.000 2.579 72 S HA 0.296 4.667 4.470 -0.165 0.000 0.275 72 S C 0.045 174.316 174.600 -0.547 0.000 1.345 72 S CA -0.323 57.579 58.200 -0.497 0.000 1.031 72 S CB 0.186 62.884 63.200 -0.838 0.000 0.892 72 S HN 0.478 nan 8.310 nan 0.000 0.529 73 I N 2.656 122.951 120.570 -0.459 0.000 2.330 73 I HA 0.284 4.355 4.170 -0.165 0.000 0.289 73 I C -1.122 174.789 176.117 -0.343 0.000 1.001 73 I CA -0.492 60.636 61.300 -0.288 0.000 1.193 73 I CB 0.732 38.642 38.000 -0.150 0.000 1.345 73 I HN 0.555 nan 8.210 nan 0.000 0.461 74 Y N 4.056 124.314 120.300 -0.069 0.000 2.323 74 Y HA 0.505 4.951 4.550 -0.173 0.000 0.331 74 Y C 1.003 176.881 175.900 -0.036 0.000 1.092 74 Y CA -0.505 57.563 58.100 -0.053 0.000 1.150 74 Y CB 1.513 39.939 38.460 -0.057 0.000 1.200 74 Y HN 0.546 nan 8.280 nan 0.000 0.472 75 G N 2.654 111.523 108.800 0.115 0.000 2.395 75 G HA2 0.440 4.300 3.960 -0.165 0.000 0.283 75 G HA3 0.440 4.300 3.960 -0.165 0.000 0.283 75 G C 0.106 175.037 174.900 0.052 0.000 1.178 75 G CA -0.401 44.734 45.100 0.058 0.000 0.837 75 G HN 0.790 nan 8.290 nan 0.000 0.518 76 L N 0.525 121.765 121.223 0.028 0.000 2.588 76 L HA 0.306 4.547 4.340 -0.165 0.000 0.194 76 L C 1.438 178.304 176.870 -0.008 0.000 1.070 76 L CA 0.665 55.508 54.840 0.006 0.000 0.852 76 L CB 0.411 42.467 42.059 -0.006 0.000 1.199 76 L HN 0.711 nan 8.230 nan 0.000 0.486 77 T N -4.177 110.374 114.554 -0.005 0.000 2.865 77 T HA 0.136 4.387 4.350 -0.165 0.000 0.294 77 T C 0.426 175.131 174.700 0.008 0.000 1.119 77 T CA -0.575 61.526 62.100 0.001 0.000 1.007 77 T CB 1.776 70.647 68.868 0.005 0.000 1.225 77 T HN 0.277 nan 8.240 nan 0.000 0.515 78 E N 0.060 120.269 120.200 0.016 0.000 2.472 78 E HA -0.128 4.123 4.350 -0.165 0.000 0.200 78 E C 0.787 177.398 176.600 0.018 0.000 1.046 78 E CA 1.072 57.482 56.400 0.016 0.000 0.871 78 E CB -0.050 29.663 29.700 0.021 0.000 0.806 78 E HN 0.830 nan 8.360 nan 0.000 0.533 79 E N 0.286 120.500 120.200 0.023 0.000 2.330 79 E HA 0.130 4.381 4.350 -0.165 0.000 0.200 79 E C -0.005 176.543 176.600 -0.086 0.000 0.922 79 E CA 0.103 56.506 56.400 0.005 0.000 0.935 79 E CB 1.264 31.033 29.700 0.116 0.000 0.917 79 E HN 0.005 nan 8.360 nan 0.000 0.491 80 V N 0.961 120.843 119.914 -0.052 0.000 2.555 80 V HA 0.617 4.638 4.120 -0.165 0.000 0.302 80 V C 0.262 176.347 176.094 -0.015 0.000 1.038 80 V CA -0.685 61.576 62.300 -0.064 0.000 0.887 80 V CB 1.630 33.434 31.823 -0.031 0.000 0.991 80 V HN 0.200 nan 8.190 nan 0.000 0.434 81 G N 3.264 112.058 108.800 -0.011 0.000 3.042 81 G HA2 0.873 4.734 3.960 -0.165 0.000 0.278 81 G HA3 0.873 4.734 3.960 -0.165 0.000 0.278 81 G C -1.573 173.352 174.900 0.041 0.000 1.371 81 G CA -0.747 44.364 45.100 0.019 0.000 1.009 81 G HN 0.572 nan 8.290 nan 0.000 0.523 82 L N -0.528 120.735 121.223 0.067 0.000 2.466 82 L HA 0.494 4.735 4.340 -0.165 0.000 0.258 82 L C -0.933 175.982 176.870 0.074 0.000 0.973 82 L CA -0.717 54.170 54.840 0.078 0.000 0.826 82 L CB 2.556 44.681 42.059 0.110 0.000 1.372 82 L HN 0.235 nan 8.230 nan 0.000 0.409 83 L N 3.375 124.617 121.223 0.032 0.000 2.307 83 L HA 0.621 4.862 4.340 -0.165 0.000 0.284 83 L C -0.753 176.029 176.870 -0.147 0.000 1.023 83 L CA -0.453 54.309 54.840 -0.131 0.000 0.810 83 L CB 1.915 43.898 42.059 -0.125 0.000 1.231 83 L HN 0.441 nan 8.230 nan 0.000 0.423 84 I N 1.756 122.144 120.570 -0.304 0.000 2.608 84 I HA 0.440 4.510 4.170 -0.165 0.000 0.295 84 I C -1.060 174.877 176.117 -0.300 0.000 1.049 84 I CA -0.518 60.704 61.300 -0.130 0.000 1.063 84 I CB 2.514 40.471 38.000 -0.071 0.000 1.248 84 I HN 0.448 nan 8.210 nan 0.000 0.424 85 W N 6.150 127.463 121.300 0.022 0.000 2.883 85 W HA 0.638 5.280 4.660 -0.031 0.000 0.335 85 W C -0.907 175.620 176.519 0.013 0.000 1.083 85 W CA -0.635 56.730 57.345 0.034 0.000 1.233 85 W CB 2.112 31.598 29.460 0.043 0.000 1.412 85 W HN 0.191 nan 8.180 nan 0.000 0.490 86 M N 2.077 121.813 119.600 0.226 0.000 2.501 86 M HA 0.778 5.159 4.480 -0.165 0.000 0.293 86 M C 0.241 176.645 176.300 0.173 0.000 1.192 86 M CA -0.332 55.050 55.300 0.137 0.000 0.886 86 M CB 2.877 35.530 32.600 0.088 0.000 1.710 86 M HN 0.573 nan 8.290 nan 0.000 0.457 87 G N 0.611 109.496 108.800 0.142 0.000 2.356 87 G HA2 0.178 4.039 3.960 -0.165 0.000 0.281 87 G HA3 0.178 4.039 3.960 -0.165 0.000 0.281 87 G C -2.083 172.835 174.900 0.030 0.000 1.246 87 G CA -0.701 44.482 45.100 0.138 0.000 0.889 87 G HN 0.586 nan 8.290 nan 0.000 0.486 88 D N -0.462 119.847 120.400 -0.152 0.000 2.363 88 D HA 0.418 4.958 4.640 -0.165 0.000 0.240 88 D C 2.044 178.183 176.300 -0.269 0.000 1.236 88 D CA 0.790 54.531 54.000 -0.433 0.000 0.927 88 D CB 0.729 40.956 40.800 -0.954 0.000 1.150 88 D HN 0.316 nan 8.370 nan 0.000 0.458 89 T N 0.885 115.274 114.554 -0.276 0.000 2.564 89 T HA -0.241 4.010 4.350 -0.165 0.000 0.264 89 T C 0.475 174.972 174.700 -0.340 0.000 1.100 89 T CA 1.434 63.380 62.100 -0.257 0.000 1.171 89 T CB -0.363 68.373 68.868 -0.219 0.000 0.863 89 T HN 0.372 nan 8.240 nan 0.000 0.430 90 K N 1.072 121.304 120.400 -0.280 0.000 2.447 90 K HA 0.088 4.308 4.320 -0.165 0.000 0.281 90 K C 0.745 177.232 176.600 -0.188 0.000 1.031 90 K CA -0.036 56.108 56.287 -0.239 0.000 1.019 90 K CB 0.220 32.629 32.500 -0.152 0.000 0.918 90 K HN 0.389 nan 8.250 nan 0.000 0.476 91 Y N 1.096 121.335 120.300 -0.102 0.000 2.139 91 Y HA -0.337 4.124 4.550 -0.148 0.000 0.282 91 Y C 2.652 178.474 175.900 -0.130 0.000 1.179 91 Y CA 1.648 59.678 58.100 -0.116 0.000 1.161 91 Y CB -0.084 38.294 38.460 -0.136 0.000 0.970 91 Y HN 0.707 nan 8.280 nan 0.000 0.511 92 S N 0.300 116.024 115.700 0.039 0.000 2.500 92 S HA -0.163 4.208 4.470 -0.165 0.000 0.239 92 S C 1.498 176.095 174.600 -0.005 0.000 0.989 92 S CA 0.882 59.071 58.200 -0.018 0.000 0.951 92 S CB -0.328 62.859 63.200 -0.022 0.000 0.759 92 S HN 0.435 nan 8.310 nan 0.000 0.523 93 R N 1.055 121.554 120.500 -0.002 0.000 2.388 93 R HA 0.284 4.525 4.340 -0.165 0.000 0.247 93 R C 1.089 177.434 176.300 0.075 0.000 0.931 93 R CA 0.132 56.245 56.100 0.022 0.000 1.082 93 R CB 0.156 30.437 30.300 -0.032 0.000 1.135 93 R HN 0.468 nan 8.270 nan 0.000 0.525 94 G N 0.275 109.133 108.800 0.097 0.000 2.491 94 G HA2 0.061 3.922 3.960 -0.165 0.000 0.238 94 G HA3 0.061 3.922 3.960 -0.165 0.000 0.238 94 G C -0.379 174.710 174.900 0.316 0.000 1.277 94 G CA -0.006 45.217 45.100 0.205 0.000 0.851 94 G HN 0.005 nan 8.290 nan 0.000 0.573 95 T N 1.135 115.879 114.554 0.317 0.000 2.758 95 T HA 0.540 4.791 4.350 -0.165 0.000 0.285 95 T C 0.617 175.446 174.700 0.215 0.000 0.981 95 T CA -0.001 62.257 62.100 0.263 0.000 0.965 95 T CB 1.434 70.412 68.868 0.184 0.000 0.927 95 T HN 0.860 nan 8.240 nan 0.000 0.448 96 A N 5.567 128.457 122.820 0.116 0.000 2.524 96 A HA 0.443 4.664 4.320 -0.165 0.000 0.250 96 A C 0.492 177.966 177.584 -0.183 0.000 1.078 96 A CA -0.209 51.624 52.037 -0.341 0.000 0.761 96 A CB -0.119 18.727 19.000 -0.256 0.000 1.012 96 A HN 0.685 nan 8.150 nan 0.000 0.500 97 M N 2.004 121.476 119.600 -0.213 0.000 2.277 97 M HA 0.444 4.824 4.480 -0.165 0.000 0.350 97 M C 0.007 176.328 176.300 0.035 0.000 1.180 97 M CA 0.191 55.482 55.300 -0.016 0.000 1.103 97 M CB 0.984 33.608 32.600 0.040 0.000 1.577 97 M HN 0.612 nan 8.290 nan 0.000 0.459 98 S N 0.388 116.122 115.700 0.057 0.000 2.549 98 S HA 0.861 5.232 4.470 -0.165 0.000 0.280 98 S C 0.016 174.656 174.600 0.067 0.000 1.109 98 S CA -0.074 58.121 58.200 -0.007 0.000 0.905 98 S CB 2.141 65.307 63.200 -0.057 0.000 1.081 98 S HN 1.157 nan 8.310 nan 0.000 0.477 99 G N 2.418 111.235 108.800 0.028 0.000 2.796 99 G HA2 -0.223 3.638 3.960 -0.165 0.000 0.226 99 G HA3 -0.223 3.638 3.960 -0.165 0.000 0.226 99 G C -0.369 174.610 174.900 0.131 0.000 1.381 99 G CA 0.031 45.166 45.100 0.059 0.000 0.867 99 G HN 0.774 nan 8.290 nan 0.000 0.552 100 N N -0.225 118.504 118.700 0.049 0.000 2.235 100 N HA 0.396 5.036 4.740 -0.165 0.000 0.231 100 N C 0.190 175.644 175.510 -0.095 0.000 1.177 100 N CA 0.286 53.328 53.050 -0.014 0.000 0.874 100 N CB 0.970 39.452 38.487 -0.009 0.000 1.097 100 N HN 0.492 nan 8.380 nan 0.000 0.518 101 S N -0.339 115.328 115.700 -0.054 0.000 2.713 101 S HA 0.335 4.705 4.470 -0.165 0.000 0.283 101 S C -0.493 174.075 174.600 -0.052 0.000 1.161 101 S CA -0.724 57.447 58.200 -0.048 0.000 0.999 101 S CB 0.902 64.127 63.200 0.042 0.000 1.039 101 S HN 0.203 nan 8.310 nan 0.000 0.548 102 W N 2.050 123.372 121.300 0.036 0.000 2.303 102 W HA 0.247 4.807 4.660 -0.166 0.000 0.318 102 W C 0.582 177.125 176.519 0.039 0.000 1.362 102 W CA 0.070 57.440 57.345 0.042 0.000 1.234 102 W CB 0.399 29.881 29.460 0.037 0.000 1.248 102 W HN 0.400 nan 8.180 nan 0.000 0.546 103 E N 2.482 122.863 120.200 0.301 0.000 2.288 103 E HA 0.088 4.339 4.350 -0.165 0.000 0.268 103 E C -0.766 175.953 176.600 0.198 0.000 0.885 103 E CA -1.261 55.255 56.400 0.193 0.000 0.767 103 E CB 1.499 31.275 29.700 0.127 0.000 1.220 103 E HN 0.249 nan 8.360 nan 0.000 0.427 104 N N 1.824 120.605 118.700 0.135 0.000 2.416 104 N HA 0.003 4.643 4.740 -0.165 0.000 0.265 104 N C 0.484 176.078 175.510 0.140 0.000 1.195 104 N CA 0.134 53.250 53.050 0.111 0.000 0.943 104 N CB 0.608 39.122 38.487 0.045 0.000 1.115 104 N HN 0.335 nan 8.380 nan 0.000 0.481 105 V N 1.695 121.726 119.914 0.194 0.000 3.578 105 V HA 0.462 4.482 4.120 -0.165 0.000 0.290 105 V C -0.186 176.099 176.094 0.318 0.000 1.376 105 V CA -0.190 62.246 62.300 0.226 0.000 1.083 105 V CB -0.817 31.144 31.823 0.230 0.000 0.911 105 V HN 0.398 nan 8.190 nan 0.000 0.433 106 F N 1.266 121.277 119.950 0.102 0.000 3.055 106 F HA 0.516 4.945 4.527 -0.165 0.000 0.358 106 F C 0.969 176.815 175.800 0.077 0.000 1.262 106 F CA -0.610 57.450 58.000 0.100 0.000 1.172 106 F CB 1.249 40.330 39.000 0.134 0.000 1.503 106 F HN 0.048 nan 8.300 nan 0.000 0.621 107 S N 3.165 118.701 115.700 -0.273 0.000 2.420 107 S HA 0.319 4.690 4.470 -0.165 0.000 0.237 107 S C 1.135 175.332 174.600 -0.672 0.000 1.023 107 S CA 0.844 58.809 58.200 -0.392 0.000 0.991 107 S CB -1.033 62.028 63.200 -0.230 0.000 0.792 107 S HN 2.202 nan 8.310 nan 0.000 0.488 108 G N 0.325 108.299 108.800 -1.375 0.000 2.603 108 G HA2 0.162 4.023 3.960 -0.165 0.000 0.686 108 G HA3 0.162 4.023 3.960 -0.165 0.000 0.686 108 G C -0.755 174.106 174.900 -0.065 0.000 1.286 108 G CA -0.423 44.163 45.100 -0.856 0.000 0.871 108 G HN 1.230 nan 8.290 nan 0.000 0.568 109 W N -1.733 119.604 121.300 0.062 0.000 3.005 109 W HA 0.668 5.230 4.660 -0.162 0.000 0.343 109 W C -1.003 175.563 176.519 0.078 0.000 1.243 109 W CA -1.290 56.144 57.345 0.149 0.000 1.186 109 W CB 0.547 30.133 29.460 0.210 0.000 1.453 109 W HN 1.163 nan 8.180 nan 0.000 0.575 110 c N 2.203 120.697 118.600 -0.176 0.000 2.408 110 c HA 0.567 5.038 4.570 -0.165 0.000 0.321 110 c C 0.678 174.414 174.090 -0.591 0.000 1.245 110 c CA -0.582 55.444 56.329 -0.505 0.000 1.523 110 c CB 0.933 43.270 42.510 -0.289 0.000 2.178 110 c HN 0.515 nan 8.230 nan 0.000 0.488 111 V N 3.408 122.840 119.914 -0.802 0.000 3.003 111 V HA 0.619 4.640 4.120 -0.165 0.000 0.305 111 V C 1.037 177.016 176.094 -0.192 0.000 1.078 111 V CA 0.614 62.578 62.300 -0.560 0.000 1.083 111 V CB 1.299 32.834 31.823 -0.480 0.000 1.039 111 V HN 1.119 nan 8.190 nan 0.000 0.481 112 G N 3.197 111.967 108.800 -0.049 0.000 2.559 112 G HA2 0.323 4.183 3.960 -0.165 0.000 0.235 112 G HA3 0.323 4.183 3.960 -0.165 0.000 0.235 112 G C 1.019 175.900 174.900 -0.031 0.000 1.266 112 G CA 0.156 45.249 45.100 -0.011 0.000 0.847 112 G HN 1.509 nan 8.290 nan 0.000 0.583 113 A N 1.519 124.326 122.820 -0.021 0.000 2.019 113 A HA -0.053 4.167 4.320 -0.165 0.000 0.219 113 A C 1.716 179.296 177.584 -0.007 0.000 1.164 113 A CA 1.240 53.264 52.037 -0.021 0.000 0.644 113 A CB -0.033 18.957 19.000 -0.016 0.000 0.805 113 A HN 0.583 nan 8.150 nan 0.000 0.449 114 N N -0.911 117.791 118.700 0.003 0.000 2.365 114 N HA 0.107 4.748 4.740 -0.165 0.000 0.257 114 N C -0.397 175.125 175.510 0.020 0.000 1.287 114 N CA 0.293 53.350 53.050 0.011 0.000 0.882 114 N CB 1.011 39.506 38.487 0.013 0.000 1.250 114 N HN 0.383 nan 8.380 nan 0.000 0.507 115 T N -0.560 114.004 114.554 0.017 0.000 2.865 115 T HA 0.777 5.028 4.350 -0.165 0.000 0.294 115 T C -1.582 173.128 174.700 0.016 0.000 1.119 115 T CA -0.517 61.601 62.100 0.030 0.000 1.007 115 T CB 2.081 70.977 68.868 0.047 0.000 1.225 115 T HN 0.054 nan 8.240 nan 0.000 0.515 116 A N 1.396 124.236 122.820 0.033 0.000 2.401 116 A HA 0.887 5.108 4.320 -0.165 0.000 0.310 116 A C -0.142 177.434 177.584 -0.014 0.000 1.075 116 A CA -0.445 51.581 52.037 -0.019 0.000 0.746 116 A CB 1.805 20.869 19.000 0.107 0.000 1.277 116 A HN 0.941 nan 8.150 nan 0.000 0.425 117 S N -0.634 114.987 115.700 -0.133 0.000 3.070 117 S HA 0.872 5.243 4.470 -0.165 0.000 0.320 117 S C -0.504 174.067 174.600 -0.048 0.000 1.215 117 S CA 0.360 58.582 58.200 0.037 0.000 0.956 117 S CB 1.135 64.526 63.200 0.318 0.000 1.337 117 S HN 1.895 nan 8.310 nan 0.000 0.639 118 T N 0.231 114.896 114.554 0.185 0.000 2.864 118 T HA 0.721 4.972 4.350 -0.165 0.000 0.299 118 T C -1.543 173.394 174.700 0.396 0.000 1.166 118 T CA -0.631 61.596 62.100 0.211 0.000 1.007 118 T CB 1.685 70.657 68.868 0.172 0.000 1.219 118 T HN 0.534 nan 8.240 nan 0.000 0.506 119 Q N 0.108 120.165 119.800 0.428 0.000 2.330 119 Q HA 0.716 4.957 4.340 -0.165 0.000 0.269 119 Q C -0.227 176.049 176.000 0.460 0.000 1.022 119 Q CA -0.280 55.847 55.803 0.539 0.000 0.796 119 Q CB 1.463 30.580 28.738 0.632 0.000 1.271 119 Q HN 1.162 nan 8.270 nan 0.000 0.450 120 G N 2.037 111.011 108.800 0.291 0.000 3.075 120 G HA2 0.813 4.674 3.960 -0.165 0.000 0.253 120 G HA3 0.813 4.674 3.960 -0.165 0.000 0.253 120 G C -1.347 173.683 174.900 0.216 0.000 1.353 120 G CA -0.314 44.906 45.100 0.200 0.000 1.051 120 G HN 0.836 nan 8.290 nan 0.000 0.553 121 L N -2.942 118.363 121.223 0.137 0.000 2.999 121 L HA 0.875 5.116 4.340 -0.165 0.000 0.274 121 L C -0.492 176.398 176.870 0.034 0.000 1.044 121 L CA -0.975 53.953 54.840 0.147 0.000 0.943 121 L CB 1.434 43.713 42.059 0.367 0.000 1.522 121 L HN 1.091 nan 8.230 nan 0.000 0.400 122 S N -0.849 114.857 115.700 0.009 0.000 2.537 122 S HA 0.939 5.309 4.470 -0.165 0.000 0.271 122 S C -1.440 173.156 174.600 -0.007 0.000 1.148 122 S CA -0.585 57.569 58.200 -0.077 0.000 0.868 122 S CB 1.737 64.719 63.200 -0.364 0.000 1.115 122 S HN 1.029 nan 8.310 nan 0.000 0.461 123 V N 2.043 121.977 119.914 0.032 0.000 2.638 123 V HA 0.773 4.794 4.120 -0.165 0.000 0.306 123 V C -0.246 175.953 176.094 0.174 0.000 1.052 123 V CA -0.590 61.684 62.300 -0.042 0.000 0.885 123 V CB 1.901 33.444 31.823 -0.466 0.000 0.999 123 V HN 1.038 nan 8.190 nan 0.000 0.424 124 R N 2.825 123.440 120.500 0.191 0.000 2.651 124 R HA 0.870 5.110 4.340 -0.165 0.000 0.278 124 R C -1.698 174.745 176.300 0.237 0.000 1.010 124 R CA -0.448 55.739 56.100 0.145 0.000 0.896 124 R CB 2.392 32.709 30.300 0.029 0.000 1.211 124 R HN 0.719 nan 8.270 nan 0.000 0.456 125 V N -0.534 119.455 119.914 0.125 0.000 3.078 125 V HA 0.795 4.815 4.120 -0.165 0.000 0.311 125 V C -0.949 175.180 176.094 0.058 0.000 1.138 125 V CA -0.557 61.846 62.300 0.172 0.000 1.007 125 V CB 2.088 33.954 31.823 0.072 0.000 1.045 125 V HN 0.911 nan 8.190 nan 0.000 0.432 126 T N 0.497 115.124 114.554 0.122 0.000 2.881 126 T HA 0.710 4.961 4.350 -0.165 0.000 0.291 126 T C -3.082 171.578 174.700 -0.065 0.000 0.990 126 T CA -2.020 60.074 62.100 -0.010 0.000 0.976 126 T CB 1.543 70.481 68.868 0.118 0.000 0.970 126 T HN 0.676 nan 8.240 nan 0.000 0.438 127 P HA 0.369 nan 4.420 nan 0.000 0.269 127 P C -0.888 176.315 177.300 -0.162 0.000 1.209 127 P CA -0.466 62.477 63.100 -0.262 0.000 0.776 127 P CB 0.638 31.977 31.700 -0.602 0.000 0.876 128 V N 4.471 124.321 119.914 -0.106 0.000 2.577 128 V HA 0.339 4.360 4.120 -0.165 0.000 0.303 128 V C 0.136 176.185 176.094 -0.075 0.000 1.042 128 V CA -0.549 61.727 62.300 -0.040 0.000 0.872 128 V CB 1.886 33.711 31.823 0.003 0.000 0.998 128 V HN 0.398 nan 8.190 nan 0.000 0.423 129 I N 5.309 125.860 120.570 -0.032 0.000 2.322 129 I HA 0.209 4.280 4.170 -0.165 0.000 0.292 129 I C 0.983 177.087 176.117 -0.023 0.000 1.060 129 I CA -0.009 61.229 61.300 -0.103 0.000 1.309 129 I CB 1.131 39.108 38.000 -0.039 0.000 1.415 129 I HN 0.627 nan 8.210 nan 0.000 0.492 130 L N 5.664 126.851 121.223 -0.059 0.000 2.084 130 L HA 0.113 4.353 4.340 -0.165 0.000 0.202 130 L C 0.759 177.628 176.870 -0.002 0.000 1.074 130 L CA 0.939 55.769 54.840 -0.017 0.000 0.757 130 L CB -0.336 41.711 42.059 -0.020 0.000 0.918 130 L HN 0.511 nan 8.230 nan 0.000 0.444 131 K N 0.224 120.616 120.400 -0.013 0.000 2.444 131 K HA 0.472 4.693 4.320 -0.165 0.000 0.252 131 K C -0.957 175.680 176.600 0.061 0.000 0.993 131 K CA -0.658 55.649 56.287 0.034 0.000 0.847 131 K CB 2.880 35.409 32.500 0.049 0.000 1.340 131 K HN -0.082 nan 8.250 nan 0.000 0.446 132 R N 0.894 121.485 120.500 0.151 0.000 2.919 132 R HA 0.368 4.608 4.340 -0.165 0.000 0.260 132 R C -0.834 175.639 176.300 0.289 0.000 1.067 132 R CA -0.387 55.911 56.100 0.329 0.000 1.003 132 R CB 1.284 31.761 30.300 0.295 0.000 1.192 132 R HN 0.849 nan 8.270 nan 0.000 0.488 137 R N -0.982 119.327 120.500 -0.318 0.000 2.691 137 R HA 0.679 4.920 4.340 -0.165 0.000 0.259 137 R C -1.512 174.463 176.300 -0.541 0.000 1.048 137 R CA -0.366 55.569 56.100 -0.276 0.000 1.086 137 R CB 0.682 30.939 30.300 -0.071 0.000 1.166 137 R HN 0.326 nan 8.270 nan 0.000 0.526 138 Y N -0.815 119.524 120.300 0.066 0.000 2.346 138 Y HA 0.292 4.745 4.550 -0.162 0.000 0.332 138 Y C -0.008 175.903 175.900 0.019 0.000 0.985 138 Y CA -0.522 57.601 58.100 0.038 0.000 1.112 138 Y CB 2.401 40.887 38.460 0.044 0.000 1.170 138 Y HN 0.402 nan 8.280 nan 0.000 0.447 139 S N 2.010 117.759 115.700 0.082 0.000 2.537 139 S HA 0.834 5.205 4.470 -0.165 0.000 0.301 139 S C -1.074 173.442 174.600 -0.140 0.000 1.092 139 S CA -0.598 57.589 58.200 -0.021 0.000 1.048 139 S CB 1.213 64.399 63.200 -0.024 0.000 1.053 139 S HN 0.368 nan 8.310 nan 0.000 0.501 140 V N 4.489 124.199 119.914 -0.339 0.000 2.638 140 V HA 0.440 4.461 4.120 -0.165 0.000 0.306 140 V C -0.648 175.254 176.094 -0.321 0.000 1.052 140 V CA -0.902 61.134 62.300 -0.441 0.000 0.885 140 V CB 1.997 33.252 31.823 -0.946 0.000 0.999 140 V HN 0.767 nan 8.190 nan 0.000 0.424 141 Q N 1.972 121.659 119.800 -0.187 0.000 2.256 141 Q HA 0.352 4.593 4.340 -0.165 0.000 0.232 141 Q C -0.041 175.903 176.000 -0.093 0.000 0.965 141 Q CA -0.732 55.004 55.803 -0.111 0.000 0.908 141 Q CB 1.035 29.733 28.738 -0.067 0.000 1.209 141 Q HN 0.651 nan 8.270 nan 0.000 0.489 142 K N 0.865 121.237 120.400 -0.045 0.000 2.491 142 K HA 0.025 4.246 4.320 -0.165 0.000 0.279 142 K C -0.890 175.699 176.600 -0.018 0.000 1.026 142 K CA 0.734 57.012 56.287 -0.015 0.000 1.070 142 K CB 0.177 32.677 32.500 0.001 0.000 0.887 142 K HN 0.446 nan 8.250 nan 0.000 0.481 143 T N 2.414 116.964 114.554 -0.006 0.000 2.912 143 T HA 0.113 4.364 4.350 -0.165 0.000 0.299 143 T C -0.967 173.738 174.700 0.009 0.000 1.052 143 T CA -0.760 61.336 62.100 -0.007 0.000 0.996 143 T CB 1.701 70.558 68.868 -0.018 0.000 1.070 143 T HN 0.517 nan 8.240 nan 0.000 0.465 144 S N 1.809 117.509 115.700 -0.001 0.000 2.531 144 S HA 0.257 4.628 4.470 -0.165 0.000 0.279 144 S C 0.962 175.558 174.600 -0.006 0.000 1.305 144 S CA -0.653 57.548 58.200 0.001 0.000 1.058 144 S CB -0.143 63.050 63.200 -0.011 0.000 0.899 144 S HN 0.497 nan 8.310 nan 0.000 0.493 145 I N 3.899 124.477 120.570 0.014 0.000 2.681 145 I HA 0.384 4.455 4.170 -0.165 0.000 0.247 145 I C 1.551 177.628 176.117 -0.067 0.000 1.091 145 I CA 1.299 62.584 61.300 -0.025 0.000 1.442 145 I CB -1.163 36.849 38.000 0.020 0.000 1.219 145 I HN 0.838 nan 8.210 nan 0.000 0.451 146 G N -0.568 108.243 108.800 0.018 0.000 2.441 146 G HA2 0.410 4.270 3.960 -0.165 0.000 0.225 146 G HA3 0.410 4.270 3.960 -0.165 0.000 0.225 146 G C -1.372 173.603 174.900 0.124 0.000 1.200 146 G CA -0.003 45.085 45.100 -0.020 0.000 0.947 146 G HN 0.148 nan 8.290 nan 0.000 0.484 147 S N -1.310 114.462 115.700 0.119 0.000 2.671 147 S HA 0.801 5.172 4.470 -0.165 0.000 0.277 147 S C -1.259 173.623 174.600 0.470 0.000 1.165 147 S CA -0.546 57.833 58.200 0.298 0.000 0.822 147 S CB 1.865 65.198 63.200 0.221 0.000 1.150 147 S HN 0.707 nan 8.310 nan 0.000 0.479 148 I N 1.636 122.590 120.570 0.641 0.000 2.656 148 I HA 0.513 4.584 4.170 -0.165 0.000 0.292 148 I C -0.777 175.698 176.117 0.598 0.000 1.144 148 I CA -0.675 61.038 61.300 0.689 0.000 1.038 148 I CB 2.241 40.660 38.000 0.697 0.000 1.244 148 I HN 0.656 nan 8.210 nan 0.000 0.420 149 R N 5.823 126.578 120.500 0.426 0.000 2.686 149 R HA 0.728 4.969 4.340 -0.165 0.000 0.286 149 R C -0.832 175.454 176.300 -0.023 0.000 0.969 149 R CA -0.976 55.208 56.100 0.141 0.000 0.898 149 R CB 1.977 32.120 30.300 -0.262 0.000 1.183 149 R HN 0.626 nan 8.270 nan 0.000 0.456 150 M N 1.233 120.650 119.600 -0.305 0.000 2.248 150 M HA 0.292 4.673 4.480 -0.165 0.000 0.337 150 M C -0.284 175.849 176.300 -0.278 0.000 1.121 150 M CA 0.143 55.108 55.300 -0.558 0.000 1.155 150 M CB 0.930 32.752 32.600 -1.298 0.000 1.514 150 M HN 0.710 nan 8.290 nan 0.000 0.452 151 R N 3.258 123.664 120.500 -0.156 0.000 2.415 151 R HA 0.523 4.764 4.340 -0.165 0.000 0.292 151 R C -2.925 173.353 176.300 -0.036 0.000 1.295 151 R CA -1.668 54.373 56.100 -0.099 0.000 1.137 151 R CB 1.157 31.417 30.300 -0.066 0.000 1.135 151 R HN 0.468 nan 8.270 nan 0.000 0.560 152 P HA 0.107 nan 4.420 nan 0.000 0.272 152 P C -1.430 175.806 177.300 -0.107 0.000 1.223 152 P CA 0.129 63.102 63.100 -0.213 0.000 0.784 152 P CB 0.400 31.941 31.700 -0.265 0.000 0.923 153 Y N -1.129 118.963 120.300 -0.346 0.000 2.829 153 Y HA 0.496 4.946 4.550 -0.165 0.000 0.322 153 Y C 0.315 176.052 175.900 -0.272 0.000 1.357 153 Y CA -1.401 56.545 58.100 -0.257 0.000 1.081 153 Y CB 0.122 38.463 38.460 -0.200 0.000 1.339 153 Y HN 0.322 nan 8.280 nan 0.000 0.469 154 N N -0.141 118.569 118.700 0.016 0.000 2.714 154 N HA -0.134 4.507 4.740 -0.165 0.000 0.250 154 N C 0.723 176.129 175.510 -0.172 0.000 1.117 154 N CA 2.340 55.335 53.050 -0.091 0.000 0.719 154 N CB -1.273 37.090 38.487 -0.207 0.000 1.081 154 N HN 1.952 nan 8.380 nan 0.000 0.557 155 G N -3.146 105.560 108.800 -0.156 0.000 2.195 155 G HA2 -0.279 3.581 3.960 -0.165 0.000 0.246 155 G HA3 -0.279 3.581 3.960 -0.165 0.000 0.246 155 G C 0.260 175.033 174.900 -0.213 0.000 0.984 155 G CA 0.364 45.373 45.100 -0.151 0.000 0.633 155 G HN 0.705 nan 8.290 nan 0.000 0.525 156 S N -0.188 115.289 115.700 -0.373 0.000 2.579 156 S HA 0.559 4.929 4.470 -0.165 0.000 0.275 156 S C 0.419 174.829 174.600 -0.316 0.000 1.345 156 S CA 0.782 58.664 58.200 -0.530 0.000 1.031 156 S CB 1.583 64.011 63.200 -1.287 0.000 0.892 156 S HN 1.105 nan 8.310 nan 0.000 0.529 157 S N 0.260 115.898 115.700 -0.103 0.000 2.538 157 S HA 0.595 4.966 4.470 -0.165 0.000 0.288 157 S C 0.453 175.172 174.600 0.198 0.000 1.108 157 S CA -0.400 57.815 58.200 0.025 0.000 0.971 157 S CB 1.341 64.553 63.200 0.020 0.000 1.041 157 S HN 0.766 nan 8.310 nan 0.000 0.483 158 A N 3.561 126.457 122.820 0.127 0.000 2.167 158 A HA 0.489 4.709 4.320 -0.165 0.000 0.214 158 A C 1.648 179.277 177.584 0.074 0.000 1.151 158 A CA 1.059 53.171 52.037 0.125 0.000 0.735 158 A CB -1.553 17.474 19.000 0.044 0.000 0.802 158 A HN 2.006 nan 8.150 nan 0.000 0.467 159 G N 0.094 108.929 108.800 0.058 0.000 2.651 159 G HA2 -0.387 3.474 3.960 -0.165 0.000 0.315 159 G HA3 -0.387 3.474 3.960 -0.165 0.000 0.315 159 G C 1.055 175.972 174.900 0.029 0.000 1.258 159 G CA 1.671 46.794 45.100 0.039 0.000 1.002 159 G HN 1.591 nan 8.290 nan 0.000 0.551 160 S N -0.555 115.164 115.700 0.031 0.000 2.575 160 S HA 0.559 4.930 4.470 -0.165 0.000 0.237 160 S C 0.599 175.222 174.600 0.038 0.000 0.975 160 S CA 0.566 58.782 58.200 0.026 0.000 0.960 160 S CB 0.537 63.751 63.200 0.022 0.000 0.822 160 S HN 1.012 nan 8.310 nan 0.000 0.472 161 V N 2.548 122.496 119.914 0.056 0.000 2.811 161 V HA 0.145 4.166 4.120 -0.165 0.000 0.302 161 V C 0.714 176.857 176.094 0.082 0.000 1.063 161 V CA -0.346 62.011 62.300 0.095 0.000 1.088 161 V CB 1.058 32.958 31.823 0.129 0.000 0.982 161 V HN 0.603 nan 8.190 nan 0.000 0.485 162 Q N 2.059 121.896 119.800 0.061 0.000 2.255 162 Q HA 0.020 4.261 4.340 -0.165 0.000 0.280 162 Q C 1.068 177.102 176.000 0.057 0.000 1.068 162 Q CA 0.570 56.318 55.803 -0.092 0.000 0.911 162 Q CB 0.877 29.343 28.738 -0.453 0.000 1.157 162 Q HN 1.024 nan 8.270 nan 0.000 0.380 163 T N -0.676 113.906 114.554 0.046 0.000 3.015 163 T HA 0.139 4.390 4.350 -0.165 0.000 0.250 163 T C 0.396 175.241 174.700 0.241 0.000 1.057 163 T CA 0.141 62.319 62.100 0.129 0.000 1.066 163 T CB 0.458 69.305 68.868 -0.035 0.000 0.959 163 T HN 0.450 nan 8.240 nan 0.000 0.488 164 T N 2.732 117.342 114.554 0.092 0.000 2.856 164 T HA 0.694 4.945 4.350 -0.165 0.000 0.283 164 T C -0.598 174.100 174.700 -0.004 0.000 1.008 164 T CA -0.644 61.537 62.100 0.135 0.000 0.997 164 T CB 2.004 70.949 68.868 0.129 0.000 0.992 164 T HN 0.430 nan 8.240 nan 0.000 0.454 165 V N 0.550 120.493 119.914 0.048 0.000 2.823 165 V HA 0.747 4.768 4.120 -0.165 0.000 0.312 165 V C -0.898 175.006 176.094 -0.315 0.000 1.072 165 V CA -1.087 61.109 62.300 -0.173 0.000 0.937 165 V CB 2.167 33.864 31.823 -0.210 0.000 1.013 165 V HN 0.770 nan 8.190 nan 0.000 0.430 166 N N 1.668 120.091 118.700 -0.461 0.000 2.443 166 N HA 0.726 5.367 4.740 -0.165 0.000 0.293 166 N C -1.475 173.563 175.510 -0.787 0.000 1.159 166 N CA -0.188 52.603 53.050 -0.432 0.000 0.904 166 N CB 2.066 40.443 38.487 -0.182 0.000 1.214 166 N HN 0.694 nan 8.380 nan 0.000 0.513 167 F N -0.203 119.719 119.950 -0.046 0.000 2.556 167 F HA 0.414 4.848 4.527 -0.155 0.000 0.314 167 F C 0.144 175.918 175.800 -0.045 0.000 1.106 167 F CA -0.597 57.362 58.000 -0.067 0.000 0.911 167 F CB 1.891 40.869 39.000 -0.038 0.000 1.190 167 F HN 0.130 nan 8.300 nan 0.000 0.448 168 S N 2.698 118.475 115.700 0.129 0.000 2.521 168 S HA 0.550 4.921 4.470 -0.165 0.000 0.295 168 S C -1.264 173.402 174.600 0.110 0.000 1.098 168 S CA -0.590 57.659 58.200 0.082 0.000 0.999 168 S CB 1.876 65.097 63.200 0.034 0.000 1.034 168 S HN 0.559 nan 8.310 nan 0.000 0.483 169 L N 4.006 125.288 121.223 0.098 0.000 2.315 169 L HA 0.401 4.642 4.340 -0.165 0.000 0.283 169 L C -0.011 176.934 176.870 0.124 0.000 1.089 169 L CA -0.060 54.859 54.840 0.131 0.000 0.833 169 L CB -0.006 42.133 42.059 0.133 0.000 1.170 169 L HN 0.474 nan 8.230 nan 0.000 0.442 170 N N 6.500 125.295 118.700 0.160 0.000 2.453 170 N HA 0.206 4.847 4.740 -0.165 0.000 0.253 170 N C -2.449 173.155 175.510 0.156 0.000 1.252 170 N CA -1.309 51.825 53.050 0.141 0.000 0.917 170 N CB 0.367 38.948 38.487 0.158 0.000 1.117 170 N HN 0.471 nan 8.380 nan 0.000 0.442 171 P HA 0.089 nan 4.420 nan 0.000 0.269 171 P C -0.986 176.399 177.300 0.141 0.000 1.209 171 P CA 0.237 63.340 63.100 0.005 0.000 0.776 171 P CB 0.234 31.929 31.700 -0.007 0.000 0.876 172 F N -1.307 118.697 119.950 0.090 0.000 2.711 172 F HA 0.737 5.173 4.527 -0.152 0.000 0.313 172 F C -1.333 174.536 175.800 0.115 0.000 1.141 172 F CA -1.066 57.018 58.000 0.140 0.000 0.941 172 F CB 0.815 39.976 39.000 0.270 0.000 1.349 172 F HN 0.111 nan 8.300 nan 0.000 0.464 173 T N 2.600 117.475 114.554 0.535 0.000 2.861 173 T HA 0.671 4.922 4.350 -0.165 0.000 0.287 173 T C -0.970 173.991 174.700 0.435 0.000 1.003 173 T CA -0.559 61.757 62.100 0.359 0.000 0.977 173 T CB 1.566 70.537 68.868 0.172 0.000 0.996 173 T HN 0.631 nan 8.240 nan 0.000 0.448 174 L N 3.459 124.908 121.223 0.376 0.000 2.313 174 L HA 0.532 4.772 4.340 -0.165 0.000 0.283 174 L C -0.154 176.926 176.870 0.349 0.000 1.013 174 L CA -0.890 54.134 54.840 0.306 0.000 0.816 174 L CB 1.356 43.472 42.059 0.096 0.000 1.236 174 L HN 0.619 nan 8.230 nan 0.000 0.419 175 N N 1.021 119.931 118.700 0.349 0.000 2.399 175 N HA 0.272 4.913 4.740 -0.165 0.000 0.295 175 N C -0.771 174.945 175.510 0.344 0.000 1.048 175 N CA -0.855 52.358 53.050 0.271 0.000 0.886 175 N CB 1.743 40.336 38.487 0.176 0.000 1.185 175 N HN 0.629 nan 8.380 nan 0.000 0.487 176 D N 0.000 120.580 120.400 0.299 0.000 6.856 176 D HA 0.000 4.541 4.640 -0.165 0.000 0.175 176 D CA 0.000 54.188 54.000 0.313 0.000 0.868 176 D CB 0.000 40.964 40.800 0.274 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683