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 1h4h_1_C DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVAYYIVDSW DATA SEQUENCE GNWRPPGATP KGTITVDGGT YDIYETLRVN QPSIKGIATF KQYWSVRRSK DATA SEQUENCE RTSGTISVSN HFRAWENLGM NMGKMYEVAL TVEGYQSSGS ANVYSNTLRI DATA SEQUENCE NGNPLS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.096 176.117 -0.035 0.000 1.063 2 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 2 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 3 V N 4.358 124.271 119.914 -0.002 0.000 2.482 3 V HA 0.422 4.543 4.120 0.002 0.000 0.295 3 V C 0.598 176.609 176.094 -0.139 0.000 1.026 3 V CA -0.114 62.150 62.300 -0.060 0.000 0.856 3 V CB 1.941 33.780 31.823 0.026 0.000 1.001 3 V HN 0.912 nan 8.190 nan 0.000 0.424 4 T N -1.141 113.207 114.554 -0.343 0.000 3.091 4 T HA 0.290 4.641 4.350 0.002 0.000 0.277 4 T C -0.086 174.171 174.700 -0.738 0.000 0.996 4 T CA 0.033 61.900 62.100 -0.389 0.000 0.897 4 T CB 0.011 68.814 68.868 -0.108 0.000 1.109 4 T HN 0.696 nan 8.240 nan 0.000 0.534 5 D N 0.030 119.838 120.400 -0.987 0.000 2.596 5 D HA 0.258 4.899 4.640 0.002 0.000 0.262 5 D C -1.293 174.614 176.300 -0.656 0.000 1.210 5 D CA -0.798 52.754 54.000 -0.747 0.000 0.873 5 D CB 0.200 40.819 40.800 -0.301 0.000 1.408 5 D HN -0.164 nan 8.370 nan 0.000 0.441 6 N N -0.172 118.417 118.700 -0.186 0.000 2.217 6 N HA 0.273 5.014 4.740 0.002 0.000 0.268 6 N C -0.631 174.913 175.510 0.056 0.000 1.290 6 N CA 0.558 53.659 53.050 0.085 0.000 0.831 6 N CB 0.132 38.649 38.487 0.051 0.000 1.057 6 N HN 0.439 nan 8.380 nan 0.000 0.481 7 S N 1.789 117.592 115.700 0.170 0.000 2.535 7 S HA 0.690 5.161 4.470 0.002 0.000 0.272 7 S C -1.373 173.256 174.600 0.049 0.000 1.149 7 S CA -0.781 57.496 58.200 0.128 0.000 0.888 7 S CB 0.664 63.975 63.200 0.184 0.000 1.110 7 S HN 0.370 nan 8.310 nan 0.000 0.463 8 I N 2.890 123.406 120.570 -0.089 0.000 2.569 8 I HA 0.747 4.918 4.170 0.002 0.000 0.290 8 I C 0.446 176.334 176.117 -0.381 0.000 1.088 8 I CA -0.341 60.761 61.300 -0.330 0.000 1.047 8 I CB 2.176 40.082 38.000 -0.156 0.000 1.237 8 I HN 0.850 nan 8.210 nan 0.000 0.421 9 G N 4.471 112.856 108.800 -0.692 0.000 2.561 9 G HA2 0.224 4.186 3.960 0.002 0.000 0.310 9 G HA3 0.224 4.186 3.960 0.002 0.000 0.310 9 G C -2.136 172.697 174.900 -0.111 0.000 1.292 9 G CA -0.506 44.463 45.100 -0.218 0.000 0.811 9 G HN 0.474 nan 8.290 nan 0.000 0.482 10 N N -0.106 118.698 118.700 0.173 0.000 2.284 10 N HA 0.409 5.150 4.740 0.002 0.000 0.300 10 N C -1.709 174.027 175.510 0.376 0.000 1.047 10 N CA -0.407 52.781 53.050 0.229 0.000 0.821 10 N CB 1.806 40.349 38.487 0.094 0.000 1.337 10 N HN 0.618 nan 8.380 nan 0.000 0.482 11 H N 3.073 122.321 119.070 0.297 0.000 2.840 11 H HA 0.146 4.704 4.556 0.004 0.000 0.340 11 H C -0.798 174.646 175.328 0.192 0.000 1.004 11 H CA -0.029 56.135 56.048 0.192 0.000 1.288 11 H CB 0.922 30.740 29.762 0.093 0.000 1.607 11 H HN 0.727 nan 8.280 nan 0.000 0.522 12 D N 3.763 123.942 120.400 -0.368 0.000 2.837 12 D HA -0.175 4.466 4.640 0.002 0.000 0.230 12 D C 1.170 177.535 176.300 0.108 0.000 1.152 12 D CA 2.282 56.178 54.000 -0.174 0.000 0.736 12 D CB -1.286 39.393 40.800 -0.202 0.000 1.084 12 D HN 1.171 nan 8.370 nan 0.000 0.429 13 G N -1.839 107.023 108.800 0.104 0.000 2.217 13 G HA2 -0.346 3.615 3.960 0.002 0.000 0.246 13 G HA3 -0.346 3.615 3.960 0.002 0.000 0.246 13 G C 0.121 175.041 174.900 0.033 0.000 0.990 13 G CA 0.356 45.506 45.100 0.084 0.000 0.627 13 G HN 0.445 nan 8.290 nan 0.000 0.522 14 Y N 1.650 121.996 120.300 0.077 0.000 2.387 14 Y HA 0.528 5.080 4.550 0.003 0.000 0.330 14 Y C 0.164 176.133 175.900 0.115 0.000 1.133 14 Y CA -0.962 57.194 58.100 0.094 0.000 1.152 14 Y CB 1.224 39.774 38.460 0.150 0.000 1.215 14 Y HN 0.018 nan 8.280 nan 0.000 0.466 15 D N 3.217 123.691 120.400 0.125 0.000 2.325 15 D HA 0.076 4.717 4.640 0.002 0.000 0.251 15 D C -0.726 175.636 176.300 0.103 0.000 1.196 15 D CA 0.171 54.194 54.000 0.040 0.000 0.866 15 D CB 0.460 41.191 40.800 -0.114 0.000 1.101 15 D HN 0.445 nan 8.370 nan 0.000 0.476 16 Y N -0.063 120.287 120.300 0.083 0.000 2.534 16 Y HA 0.665 5.216 4.550 0.001 0.000 0.329 16 Y C -0.259 175.664 175.900 0.039 0.000 1.154 16 Y CA -1.287 56.839 58.100 0.045 0.000 1.192 16 Y CB 1.231 39.701 38.460 0.018 0.000 1.275 16 Y HN 0.245 nan 8.280 nan 0.000 0.491 17 E N 1.996 122.181 120.200 -0.024 0.000 2.343 17 E HA 0.393 4.744 4.350 0.002 0.000 0.278 17 E C -2.408 174.315 176.600 0.206 0.000 0.910 17 E CA -0.861 55.515 56.400 -0.040 0.000 0.757 17 E CB 1.803 31.485 29.700 -0.029 0.000 1.218 17 E HN 0.637 nan 8.360 nan 0.000 0.435 18 F N 4.778 124.807 119.950 0.132 0.000 2.415 18 F HA 0.643 5.171 4.527 0.002 0.000 0.348 18 F C -1.542 174.299 175.800 0.068 0.000 1.119 18 F CA -0.481 57.559 58.000 0.067 0.000 1.069 18 F CB 0.871 39.938 39.000 0.111 0.000 1.124 18 F HN 0.526 nan 8.300 nan 0.000 0.472 19 W N 8.771 129.898 121.300 -0.288 0.000 3.259 19 W HA 0.513 5.174 4.660 0.002 0.000 0.331 19 W C -1.897 174.474 176.519 -0.247 0.000 1.144 19 W CA -0.904 56.386 57.345 -0.091 0.000 1.227 19 W CB 1.384 30.793 29.460 -0.085 0.000 1.371 19 W HN 0.592 nan 8.180 nan 0.000 0.491 20 K N 3.590 123.426 120.400 -0.940 0.000 2.536 20 K HA 0.574 4.895 4.320 0.002 0.000 0.269 20 K C -0.888 174.915 176.600 -1.328 0.000 0.965 20 K CA -0.874 54.869 56.287 -0.907 0.000 0.860 20 K CB 2.338 34.621 32.500 -0.362 0.000 1.423 20 K HN 0.348 nan 8.250 nan 0.000 0.438 21 D N 0.457 120.303 120.400 -0.923 0.000 2.469 21 D HA 0.114 4.755 4.640 0.002 0.000 0.278 21 D C -0.193 175.942 176.300 -0.275 0.000 1.231 21 D CA -0.519 53.165 54.000 -0.527 0.000 1.075 21 D CB -0.002 40.690 40.800 -0.179 0.000 1.121 21 D HN 0.585 nan 8.370 nan 0.000 0.571 22 S N -2.185 113.427 115.700 -0.146 0.000 2.565 22 S HA 0.571 5.042 4.470 0.002 0.000 0.276 22 S C 0.584 175.144 174.600 -0.068 0.000 1.326 22 S CA -0.109 58.035 58.200 -0.095 0.000 1.045 22 S CB 0.229 63.394 63.200 -0.059 0.000 0.918 22 S HN 1.316 nan 8.310 nan 0.000 0.505 23 G N 0.654 109.424 108.800 -0.050 0.000 2.841 23 G HA2 0.498 4.460 3.960 0.002 0.000 0.684 23 G HA3 0.498 4.460 3.960 0.002 0.000 0.684 23 G C 0.257 175.151 174.900 -0.010 0.000 1.273 23 G CA -0.274 44.808 45.100 -0.030 0.000 0.811 23 G HN 2.308 nan 8.290 nan 0.000 0.631 24 G N 0.145 108.950 108.800 0.008 0.000 2.601 24 G HA2 0.395 4.356 3.960 0.002 0.000 0.261 24 G HA3 0.395 4.356 3.960 0.002 0.000 0.261 24 G C 0.545 175.482 174.900 0.061 0.000 1.289 24 G CA 1.182 46.305 45.100 0.038 0.000 0.920 24 G HN 2.957 nan 8.290 nan 0.000 0.571 25 S N -1.496 114.271 115.700 0.112 0.000 2.570 25 S HA 0.890 5.361 4.470 0.002 0.000 0.270 25 S C -0.271 174.488 174.600 0.265 0.000 1.149 25 S CA 0.580 58.870 58.200 0.150 0.000 0.837 25 S CB 1.771 65.033 63.200 0.105 0.000 1.124 25 S HN 2.595 nan 8.310 nan 0.000 0.465 26 G N 0.366 109.392 108.800 0.377 0.000 2.667 26 G HA2 0.657 4.619 3.960 0.002 0.000 0.298 26 G HA3 0.657 4.619 3.960 0.002 0.000 0.298 26 G C -1.422 173.866 174.900 0.647 0.000 1.377 26 G CA -0.685 44.766 45.100 0.585 0.000 0.964 26 G HN 0.803 nan 8.290 nan 0.000 0.493 27 T N 1.513 116.435 114.554 0.614 0.000 2.841 27 T HA 0.553 4.904 4.350 0.002 0.000 0.285 27 T C -0.253 174.722 174.700 0.459 0.000 0.991 27 T CA -0.378 62.001 62.100 0.464 0.000 0.966 27 T CB 1.430 70.436 68.868 0.229 0.000 0.962 27 T HN 0.657 nan 8.240 nan 0.000 0.438 28 M N 4.637 124.543 119.600 0.510 0.000 2.383 28 M HA 0.680 5.162 4.480 0.002 0.000 0.325 28 M C -1.821 174.582 176.300 0.172 0.000 1.092 28 M CA -0.773 54.733 55.300 0.343 0.000 0.961 28 M CB 1.020 33.990 32.600 0.618 0.000 1.672 28 M HN 0.552 nan 8.290 nan 0.000 0.438 29 I N 5.920 126.553 120.570 0.105 0.000 2.382 29 I HA 0.306 4.478 4.170 0.002 0.000 0.286 29 I C -0.915 175.197 176.117 -0.008 0.000 1.002 29 I CA -0.708 60.609 61.300 0.028 0.000 1.135 29 I CB 1.695 39.714 38.000 0.033 0.000 1.288 29 I HN 0.701 nan 8.210 nan 0.000 0.448 30 L N 7.016 128.135 121.223 -0.174 0.000 2.361 30 L HA 0.296 4.637 4.340 0.002 0.000 0.278 30 L C 0.045 176.781 176.870 -0.222 0.000 1.113 30 L CA 0.207 54.842 54.840 -0.342 0.000 0.849 30 L CB 0.005 41.534 42.059 -0.884 0.000 1.155 30 L HN 0.683 nan 8.230 nan 0.000 0.452 31 N N -0.193 118.486 118.700 -0.035 0.000 2.989 31 N HA 0.341 5.082 4.740 0.002 0.000 0.338 31 N C -0.797 174.777 175.510 0.106 0.000 1.369 31 N CA -0.959 52.122 53.050 0.053 0.000 0.794 31 N CB 0.651 39.132 38.487 -0.010 0.000 1.359 31 N HN 0.603 nan 8.380 nan 0.000 0.609 32 H N -1.000 118.159 119.070 0.149 0.000 2.871 32 H HA 0.380 4.937 4.556 0.001 0.000 0.355 32 H C 1.213 176.586 175.328 0.075 0.000 1.092 32 H CA -0.007 56.115 56.048 0.124 0.000 1.420 32 H CB -0.078 29.729 29.762 0.075 0.000 1.400 32 H HN 0.734 nan 8.280 nan 0.000 0.604 33 G N 1.780 110.639 108.800 0.098 0.000 2.651 33 G HA2 -0.391 3.571 3.960 0.002 0.000 0.315 33 G HA3 -0.391 3.571 3.960 0.002 0.000 0.315 33 G C 1.242 175.908 174.900 -0.390 0.000 1.258 33 G CA 0.586 45.683 45.100 -0.005 0.000 1.002 33 G HN 1.389 nan 8.290 nan 0.000 0.551 34 G N 0.529 108.822 108.800 -0.845 0.000 2.985 34 G HA2 0.448 4.409 3.960 0.002 0.000 0.209 34 G HA3 0.448 4.409 3.960 0.002 0.000 0.209 34 G C 0.915 175.651 174.900 -0.274 0.000 1.165 34 G CA 1.696 46.223 45.100 -0.956 0.000 0.776 34 G HN 1.609 nan 8.290 nan 0.000 0.541 35 T N -0.728 113.659 114.554 -0.277 0.000 2.899 35 T HA 0.663 5.015 4.350 0.002 0.000 0.284 35 T C -0.420 174.279 174.700 -0.002 0.000 1.004 35 T CA -0.668 61.292 62.100 -0.232 0.000 1.043 35 T CB 1.526 70.143 68.868 -0.419 0.000 1.013 35 T HN 0.647 nan 8.240 nan 0.000 0.518 36 F N -1.737 118.156 119.950 -0.096 0.000 2.744 36 F HA 0.664 5.192 4.527 0.002 0.000 0.311 36 F C -0.944 174.830 175.800 -0.043 0.000 1.144 36 F CA -1.227 56.732 58.000 -0.067 0.000 0.938 36 F CB 0.701 39.679 39.000 -0.037 0.000 1.292 36 F HN 0.824 nan 8.300 nan 0.000 0.444 37 S N 1.038 116.826 115.700 0.146 0.000 2.607 37 S HA 1.010 5.482 4.470 0.002 0.000 0.303 37 S C -0.858 173.787 174.600 0.075 0.000 1.086 37 S CA -0.371 57.855 58.200 0.042 0.000 0.995 37 S CB 1.793 65.005 63.200 0.020 0.000 1.084 37 S HN 1.727 nan 8.310 nan 0.000 0.507 38 A N 0.765 123.544 122.820 -0.067 0.000 2.515 38 A HA 0.813 5.134 4.320 0.002 0.000 0.298 38 A C -1.018 176.498 177.584 -0.114 0.000 1.059 38 A CA -0.703 51.080 52.037 -0.423 0.000 0.698 38 A CB 1.879 20.362 19.000 -0.862 0.000 1.289 38 A HN 0.913 nan 8.150 nan 0.000 0.404 39 Q N 0.801 120.592 119.800 -0.015 0.000 2.315 39 Q HA 0.657 4.999 4.340 0.002 0.000 0.273 39 Q C -1.928 174.311 176.000 0.399 0.000 1.053 39 Q CA -0.593 55.270 55.803 0.100 0.000 0.817 39 Q CB 1.863 30.615 28.738 0.022 0.000 1.326 39 Q HN 1.090 nan 8.270 nan 0.000 0.423 40 W N 2.396 123.786 121.300 0.150 0.000 3.107 40 W HA 0.681 5.342 4.660 0.002 0.000 0.331 40 W C -1.888 174.692 176.519 0.102 0.000 1.204 40 W CA -0.724 56.740 57.345 0.199 0.000 1.184 40 W CB 1.188 30.815 29.460 0.278 0.000 1.421 40 W HN 0.619 nan 8.180 nan 0.000 0.544 41 N N 2.695 121.529 118.700 0.224 0.000 2.478 41 N HA 0.142 4.883 4.740 0.002 0.000 0.291 41 N C -0.619 174.956 175.510 0.108 0.000 1.090 41 N CA -0.382 52.713 53.050 0.076 0.000 0.911 41 N CB 0.917 39.421 38.487 0.029 0.000 1.546 41 N HN 0.783 nan 8.380 nan 0.000 0.500 42 N N 0.599 119.351 118.700 0.086 0.000 2.735 42 N HA -0.157 4.584 4.740 0.002 0.000 0.248 42 N C 0.045 175.588 175.510 0.054 0.000 1.083 42 N CA 1.081 54.163 53.050 0.053 0.000 0.703 42 N CB -1.656 36.845 38.487 0.023 0.000 1.005 42 N HN 0.468 nan 8.380 nan 0.000 0.550 43 V N -3.010 116.967 119.914 0.104 0.000 3.134 43 V HA 0.457 4.578 4.120 0.002 0.000 0.313 43 V C 1.489 177.549 176.094 -0.058 0.000 1.069 43 V CA -0.249 62.075 62.300 0.039 0.000 1.048 43 V CB 1.765 33.637 31.823 0.082 0.000 1.119 43 V HN 0.137 nan 8.190 nan 0.000 0.461 44 N N 1.159 119.803 118.700 -0.092 0.000 2.319 44 N HA 0.076 4.817 4.740 0.002 0.000 0.189 44 N C 0.375 175.795 175.510 -0.151 0.000 1.042 44 N CA 1.036 53.982 53.050 -0.174 0.000 0.879 44 N CB 0.138 38.569 38.487 -0.092 0.000 1.052 44 N HN 0.950 nan 8.380 nan 0.000 0.446 45 N N -0.405 118.289 118.700 -0.009 0.000 2.287 45 N HA 0.377 5.118 4.740 0.002 0.000 0.289 45 N C -1.972 173.553 175.510 0.024 0.000 1.066 45 N CA -0.447 52.677 53.050 0.123 0.000 0.841 45 N CB 1.682 40.384 38.487 0.359 0.000 1.599 45 N HN 0.191 nan 8.380 nan 0.000 0.476 46 I N 2.668 123.195 120.570 -0.071 0.000 2.827 46 I HA 0.474 4.646 4.170 0.002 0.000 0.298 46 I C -1.992 173.925 176.117 -0.332 0.000 1.235 46 I CA -0.668 60.468 61.300 -0.273 0.000 1.021 46 I CB 1.841 39.566 38.000 -0.459 0.000 1.259 46 I HN 0.421 nan 8.210 nan 0.000 0.427 47 L N 6.835 127.810 121.223 -0.413 0.000 2.401 47 L HA 0.609 4.950 4.340 0.002 0.000 0.266 47 L C -1.400 175.109 176.870 -0.603 0.000 0.991 47 L CA -0.113 54.513 54.840 -0.356 0.000 0.818 47 L CB 1.942 43.893 42.059 -0.178 0.000 1.321 47 L HN 0.348 nan 8.230 nan 0.000 0.413 48 F N 2.224 122.054 119.950 -0.200 0.000 2.540 48 F HA 0.853 5.381 4.527 0.002 0.000 0.317 48 F C -0.018 175.629 175.800 -0.255 0.000 1.104 48 F CA -0.721 57.137 58.000 -0.236 0.000 0.913 48 F CB 1.921 40.836 39.000 -0.141 0.000 1.170 48 F HN 0.426 nan 8.300 nan 0.000 0.450 49 R N 1.214 121.580 120.500 -0.223 0.000 2.709 49 R HA 0.629 4.970 4.340 0.002 0.000 0.270 49 R C -2.209 173.995 176.300 -0.160 0.000 1.038 49 R CA -1.195 54.806 56.100 -0.165 0.000 0.872 49 R CB 2.322 32.668 30.300 0.075 0.000 1.259 49 R HN 0.682 nan 8.270 nan 0.000 0.473 50 K N 0.168 120.619 120.400 0.084 0.000 2.535 50 K HA 0.598 4.919 4.320 0.002 0.000 0.250 50 K C -1.039 175.774 176.600 0.356 0.000 0.948 50 K CA -0.214 56.210 56.287 0.228 0.000 0.796 50 K CB 2.302 34.966 32.500 0.273 0.000 1.216 50 K HN 0.892 nan 8.250 nan 0.000 0.432 51 G N 2.228 111.236 108.800 0.347 0.000 2.818 51 G HA2 0.222 4.184 3.960 0.002 0.000 0.109 51 G HA3 0.222 4.184 3.960 0.002 0.000 0.109 51 G C -1.717 173.187 174.900 0.007 0.000 1.206 51 G CA -0.349 44.923 45.100 0.286 0.000 1.243 51 G HN 0.345 nan 8.290 nan 0.000 0.609 52 K N 0.915 121.246 120.400 -0.115 0.000 2.482 52 K HA 0.607 4.929 4.320 0.002 0.000 0.251 52 K C -0.961 175.287 176.600 -0.587 0.000 0.936 52 K CA -0.545 55.501 56.287 -0.402 0.000 0.791 52 K CB 1.753 33.916 32.500 -0.563 0.000 1.213 52 K HN 0.315 nan 8.250 nan 0.000 0.428 53 K N 3.395 123.450 120.400 -0.574 0.000 2.143 53 K HA 0.414 4.735 4.320 0.002 0.000 0.272 53 K C -0.783 175.405 176.600 -0.687 0.000 1.001 53 K CA -0.500 55.451 56.287 -0.559 0.000 0.915 53 K CB 0.657 32.865 32.500 -0.485 0.000 1.047 53 K HN 0.382 nan 8.250 nan 0.000 0.458 54 F N 0.630 120.435 119.950 -0.241 0.000 2.613 54 F HA 0.181 4.709 4.527 0.001 0.000 0.342 54 F C 1.308 177.019 175.800 -0.149 0.000 1.066 54 F CA -0.993 56.926 58.000 -0.136 0.000 1.002 54 F CB 0.695 39.665 39.000 -0.050 0.000 1.319 54 F HN 0.516 nan 8.300 nan 0.000 0.495 55 N N 0.121 118.899 118.700 0.131 0.000 2.346 55 N HA 0.000 4.741 4.740 0.002 0.000 0.225 55 N C -0.486 175.064 175.510 0.066 0.000 1.144 55 N CA 0.094 53.172 53.050 0.048 0.000 0.837 55 N CB -0.682 37.822 38.487 0.028 0.000 1.069 55 N HN 0.750 nan 8.380 nan 0.000 0.487 56 E N -1.918 118.344 120.200 0.103 0.000 2.637 56 E HA -0.222 4.129 4.350 0.002 0.000 0.265 56 E C -0.279 176.348 176.600 0.044 0.000 1.073 56 E CA 1.140 57.593 56.400 0.089 0.000 0.778 56 E CB -2.131 27.627 29.700 0.096 0.000 1.362 56 E HN 0.788 nan 8.360 nan 0.000 0.413 57 T N -4.335 110.237 114.554 0.031 0.000 2.986 57 T HA 0.114 4.466 4.350 0.002 0.000 0.264 57 T C 0.514 175.206 174.700 -0.014 0.000 0.964 57 T CA -0.243 61.863 62.100 0.009 0.000 0.895 57 T CB 0.501 69.377 68.868 0.012 0.000 1.163 57 T HN 0.094 nan 8.240 nan 0.000 0.517 58 Q N 2.558 122.336 119.800 -0.035 0.000 2.309 58 Q HA 0.523 4.865 4.340 0.002 0.000 0.264 58 Q C -0.319 175.618 176.000 -0.105 0.000 1.008 58 Q CA -0.830 54.931 55.803 -0.071 0.000 0.853 58 Q CB 2.048 30.732 28.738 -0.089 0.000 1.314 58 Q HN 0.488 nan 8.270 nan 0.000 0.448 59 T N -2.254 112.235 114.554 -0.108 0.000 2.802 59 T HA -0.027 4.325 4.350 0.002 0.000 0.305 59 T C 1.100 175.710 174.700 -0.151 0.000 1.053 59 T CA 0.195 62.217 62.100 -0.129 0.000 1.058 59 T CB 0.403 69.169 68.868 -0.169 0.000 0.988 59 T HN 0.859 nan 8.240 nan 0.000 0.539 60 H N 0.643 119.619 119.070 -0.157 0.000 2.353 60 H HA -0.164 4.393 4.556 0.002 0.000 0.298 60 H C 2.039 177.337 175.328 -0.049 0.000 1.103 60 H CA 1.954 57.939 56.048 -0.105 0.000 1.293 60 H CB -0.678 29.084 29.762 -0.001 0.000 1.372 60 H HN 0.615 nan 8.280 nan 0.000 0.501 61 Q N 0.702 120.165 119.800 -0.562 0.000 2.077 61 Q HA -0.198 4.143 4.340 0.002 0.000 0.206 61 Q C 2.541 178.452 176.000 -0.149 0.000 0.989 61 Q CA 2.316 57.923 55.803 -0.325 0.000 0.853 61 Q CB -0.213 28.322 28.738 -0.339 0.000 0.907 61 Q HN 0.715 nan 8.270 nan 0.000 0.418 62 Q N -0.552 119.163 119.800 -0.141 0.000 2.170 62 Q HA -0.111 4.230 4.340 0.002 0.000 0.203 62 Q C 2.115 178.074 176.000 -0.068 0.000 0.976 62 Q CA 1.275 57.025 55.803 -0.089 0.000 0.858 62 Q CB -0.027 28.662 28.738 -0.082 0.000 0.907 62 Q HN 0.219 nan 8.270 nan 0.000 0.433 63 V N -0.310 119.548 119.914 -0.094 0.000 2.307 63 V HA -0.065 4.056 4.120 0.002 0.000 0.245 63 V C 1.096 177.186 176.094 -0.007 0.000 1.045 63 V CA 1.638 63.890 62.300 -0.080 0.000 1.024 63 V CB -0.480 31.193 31.823 -0.250 0.000 0.651 63 V HN 0.635 nan 8.190 nan 0.000 0.449 64 G N -0.530 108.272 108.800 0.002 0.000 2.353 64 G HA2 -0.118 3.843 3.960 0.002 0.000 0.615 64 G HA3 -0.118 3.843 3.960 0.002 0.000 0.615 64 G C -0.738 174.193 174.900 0.051 0.000 1.280 64 G CA -0.241 44.874 45.100 0.025 0.000 1.000 64 G HN 0.435 nan 8.290 nan 0.000 0.516 65 N N -0.246 118.476 118.700 0.037 0.000 2.454 65 N HA 0.467 5.208 4.740 0.002 0.000 0.260 65 N C 0.253 175.779 175.510 0.027 0.000 1.218 65 N CA 0.632 53.697 53.050 0.024 0.000 0.904 65 N CB 0.140 38.632 38.487 0.009 0.000 1.065 65 N HN 0.538 nan 8.380 nan 0.000 0.462 66 M N 2.082 121.678 119.600 -0.007 0.000 2.243 66 M HA 0.284 4.765 4.480 0.002 0.000 0.324 66 M C -0.784 175.492 176.300 -0.039 0.000 1.031 66 M CA -0.539 54.763 55.300 0.004 0.000 0.949 66 M CB 1.677 34.285 32.600 0.013 0.000 1.615 66 M HN 0.490 nan 8.290 nan 0.000 0.430 67 S N 4.259 119.968 115.700 0.015 0.000 2.548 67 S HA 0.751 5.222 4.470 0.002 0.000 0.276 67 S C -1.356 173.286 174.600 0.070 0.000 1.129 67 S CA -0.656 57.555 58.200 0.018 0.000 0.931 67 S CB 1.147 64.358 63.200 0.018 0.000 1.068 67 S HN 0.669 nan 8.310 nan 0.000 0.480 68 I N 4.180 124.802 120.570 0.087 0.000 2.436 68 I HA 0.410 4.581 4.170 0.002 0.000 0.289 68 I C -0.360 175.865 176.117 0.180 0.000 1.010 68 I CA -0.803 60.581 61.300 0.140 0.000 1.098 68 I CB 1.905 39.987 38.000 0.137 0.000 1.266 68 I HN 0.543 nan 8.210 nan 0.000 0.434 69 N N 6.867 125.671 118.700 0.172 0.000 2.425 69 N HA 0.367 5.109 4.740 0.002 0.000 0.268 69 N C -1.447 174.177 175.510 0.189 0.000 0.991 69 N CA -0.123 53.016 53.050 0.148 0.000 0.931 69 N CB 1.308 39.859 38.487 0.107 0.000 1.130 69 N HN 0.516 nan 8.380 nan 0.000 0.493 70 Y N 0.264 120.556 120.300 -0.013 0.000 2.715 70 Y HA 0.831 5.382 4.550 0.002 0.000 0.331 70 Y C -0.637 175.164 175.900 -0.165 0.000 1.197 70 Y CA -1.192 56.855 58.100 -0.088 0.000 1.079 70 Y CB 1.040 39.451 38.460 -0.082 0.000 1.298 70 Y HN 0.402 nan 8.280 nan 0.000 0.477 71 G N 0.139 108.757 108.800 -0.303 0.000 2.752 71 G HA2 0.732 4.693 3.960 0.002 0.000 0.298 71 G HA3 0.732 4.693 3.960 0.002 0.000 0.298 71 G C -2.230 172.076 174.900 -0.990 0.000 1.434 71 G CA -0.327 44.355 45.100 -0.698 0.000 1.004 71 G HN 1.342 nan 8.290 nan 0.000 0.560 72 A N 1.287 123.822 122.820 -0.475 0.000 2.515 72 A HA 0.776 5.097 4.320 0.002 0.000 0.298 72 A C -0.950 176.755 177.584 0.202 0.000 1.059 72 A CA -0.854 51.060 52.037 -0.204 0.000 0.698 72 A CB 2.069 21.055 19.000 -0.024 0.000 1.289 72 A HN 0.793 nan 8.150 nan 0.000 0.404 73 N N 1.085 119.967 118.700 0.305 0.000 2.437 73 N HA 0.390 5.132 4.740 0.002 0.000 0.243 73 N C -1.713 173.961 175.510 0.273 0.000 1.041 73 N CA -0.254 52.963 53.050 0.278 0.000 0.940 73 N CB 0.120 38.731 38.487 0.206 0.000 1.133 73 N HN 0.442 nan 8.380 nan 0.000 0.506 74 F N 3.468 123.478 119.950 0.100 0.000 2.361 74 F HA 0.416 4.945 4.527 0.002 0.000 0.364 74 F C -0.492 175.367 175.800 0.098 0.000 1.117 74 F CA -0.615 57.454 58.000 0.115 0.000 1.071 74 F CB 1.103 40.181 39.000 0.129 0.000 1.188 74 F HN 0.341 nan 8.300 nan 0.000 0.464 75 Q N 8.129 127.766 119.800 -0.272 0.000 2.943 75 Q HA 0.272 4.613 4.340 0.002 0.000 0.327 75 Q C -2.608 173.151 176.000 -0.402 0.000 0.937 75 Q CA -1.858 53.761 55.803 -0.306 0.000 0.914 75 Q CB 0.741 29.383 28.738 -0.161 0.000 1.339 75 Q HN 0.457 nan 8.270 nan 0.000 0.417 76 P HA 0.049 nan 4.420 nan 0.000 0.272 76 P C 0.161 177.367 177.300 -0.157 0.000 1.223 76 P CA -0.015 62.945 63.100 -0.233 0.000 0.784 76 P CB 1.286 32.887 31.700 -0.165 0.000 0.923 77 N N 0.098 118.732 118.700 -0.110 0.000 2.204 77 N HA 0.154 4.896 4.740 0.002 0.000 0.219 77 N C 0.513 176.036 175.510 0.022 0.000 1.151 77 N CA -0.067 52.939 53.050 -0.073 0.000 0.867 77 N CB 0.490 38.903 38.487 -0.123 0.000 1.043 77 N HN 0.644 nan 8.380 nan 0.000 0.516 78 G N -0.086 108.777 108.800 0.104 0.000 2.474 78 G HA2 0.070 4.031 3.960 0.002 0.000 0.234 78 G HA3 0.070 4.031 3.960 0.002 0.000 0.234 78 G C -1.464 173.582 174.900 0.243 0.000 1.204 78 G CA -0.579 44.615 45.100 0.156 0.000 0.939 78 G HN 0.102 nan 8.290 nan 0.000 0.491 79 N N 1.370 120.226 118.700 0.260 0.000 2.513 79 N HA 0.624 5.365 4.740 0.002 0.000 0.268 79 N C 0.103 175.769 175.510 0.261 0.000 1.180 79 N CA 1.032 54.267 53.050 0.309 0.000 0.948 79 N CB 1.355 40.031 38.487 0.314 0.000 1.083 79 N HN 1.155 nan 8.380 nan 0.000 0.455 80 A N 1.610 124.570 122.820 0.234 0.000 2.569 80 A HA 0.557 4.878 4.320 0.002 0.000 0.292 80 A C -2.161 175.640 177.584 0.362 0.000 1.032 80 A CA -0.716 51.404 52.037 0.138 0.000 0.669 80 A CB 0.723 19.981 19.000 0.430 0.000 1.290 80 A HN 0.427 nan 8.150 nan 0.000 0.422 81 Y N -0.544 120.018 120.300 0.436 0.000 2.477 81 Y HA 0.691 5.242 4.550 0.002 0.000 0.347 81 Y C -0.487 175.468 175.900 0.091 0.000 0.981 81 Y CA -1.380 56.919 58.100 0.333 0.000 1.033 81 Y CB 1.987 40.610 38.460 0.272 0.000 1.245 81 Y HN 0.671 nan 8.280 nan 0.000 0.455 82 L N 5.154 126.353 121.223 -0.040 0.000 2.295 82 L HA 0.818 5.159 4.340 0.002 0.000 0.281 82 L C -0.439 176.385 176.870 -0.076 0.000 1.018 82 L CA -0.572 54.065 54.840 -0.339 0.000 0.841 82 L CB -0.169 41.333 42.059 -0.927 0.000 1.218 82 L HN 0.894 nan 8.230 nan 0.000 0.424 83 C N 1.956 121.255 119.300 -0.002 0.000 3.316 83 C HA 0.815 5.277 4.460 0.002 0.000 0.360 83 C C -0.529 174.462 174.990 0.002 0.000 1.560 83 C CA -1.011 58.036 59.018 0.048 0.000 1.229 83 C CB 1.315 29.205 27.740 0.249 0.000 1.823 83 C HN 0.474 nan 8.230 nan 0.000 0.440 84 V N 1.539 121.479 119.914 0.042 0.000 2.435 84 V HA 0.643 4.764 4.120 0.002 0.000 0.290 84 V C -0.754 175.415 176.094 0.125 0.000 1.030 84 V CA -0.001 62.340 62.300 0.069 0.000 0.881 84 V CB 1.179 33.032 31.823 0.050 0.000 0.983 84 V HN 0.937 nan 8.190 nan 0.000 0.445 85 Y N 3.514 123.728 120.300 -0.143 0.000 2.588 85 Y HA 0.891 5.443 4.550 0.002 0.000 0.343 85 Y C -0.010 175.513 175.900 -0.629 0.000 1.065 85 Y CA 0.073 57.860 58.100 -0.521 0.000 1.038 85 Y CB 2.317 40.437 38.460 -0.568 0.000 1.297 85 Y HN 0.822 nan 8.280 nan 0.000 0.467 86 G N 1.104 108.729 108.800 -1.958 0.000 2.427 86 G HA2 0.390 4.352 3.960 0.002 0.000 0.306 86 G HA3 0.390 4.352 3.960 0.002 0.000 0.306 86 G C -2.639 171.271 174.900 -1.651 0.000 1.280 86 G CA -0.946 43.337 45.100 -1.362 0.000 0.837 86 G HN 0.633 nan 8.290 nan 0.000 0.482 87 W N -0.114 120.848 121.300 -0.564 0.000 3.127 87 W HA 0.653 5.314 4.660 0.002 0.000 0.330 87 W C 0.306 176.804 176.519 -0.035 0.000 1.187 87 W CA -0.163 56.968 57.345 -0.356 0.000 1.198 87 W CB 2.362 31.551 29.460 -0.453 0.000 1.408 87 W HN 0.793 nan 8.180 nan 0.000 0.529 88 T N -1.253 113.376 114.554 0.124 0.000 2.927 88 T HA 0.850 5.202 4.350 0.002 0.000 0.286 88 T C -0.724 174.011 174.700 0.059 0.000 1.040 88 T CA -0.881 61.275 62.100 0.093 0.000 1.010 88 T CB 1.335 70.198 68.868 -0.009 0.000 1.177 88 T HN 0.790 nan 8.240 nan 0.000 0.546 89 V N -1.783 118.153 119.914 0.035 0.000 2.789 89 V HA 0.723 4.844 4.120 0.002 0.000 0.311 89 V C -0.621 175.473 176.094 0.001 0.000 1.073 89 V CA -0.831 61.468 62.300 -0.001 0.000 0.921 89 V CB 0.971 32.790 31.823 -0.006 0.000 1.009 89 V HN 1.138 nan 8.190 nan 0.000 0.426 90 D N 2.466 122.863 120.400 -0.006 0.000 2.828 90 D HA -0.099 4.542 4.640 0.002 0.000 0.241 90 D C -2.139 174.166 176.300 0.009 0.000 1.142 90 D CA 0.939 54.941 54.000 0.002 0.000 0.755 90 D CB -0.219 40.581 40.800 0.001 0.000 1.014 90 D HN 0.804 nan 8.370 nan 0.000 0.420 91 P HA 0.317 nan 4.420 nan 0.000 0.282 91 P C -0.281 177.016 177.300 -0.006 0.000 1.259 91 P CA -0.965 62.143 63.100 0.013 0.000 0.826 91 P CB 0.931 32.650 31.700 0.032 0.000 1.064 92 L N 2.376 123.600 121.223 0.002 0.000 2.385 92 L HA 0.299 4.640 4.340 0.002 0.000 0.281 92 L C -0.918 175.943 176.870 -0.015 0.000 1.106 92 L CA 0.102 54.939 54.840 -0.005 0.000 0.856 92 L CB -0.163 41.885 42.059 -0.018 0.000 1.186 92 L HN 0.049 nan 8.230 nan 0.000 0.453 93 V N 4.863 124.704 119.914 -0.123 0.000 2.760 93 V HA 0.761 4.882 4.120 0.002 0.000 0.309 93 V C -0.031 175.643 176.094 -0.699 0.000 1.077 93 V CA -0.511 61.559 62.300 -0.383 0.000 0.910 93 V CB 1.632 33.089 31.823 -0.610 0.000 1.008 93 V HN 0.917 nan 8.190 nan 0.000 0.424 94 A N 4.431 126.601 122.820 -1.084 0.000 2.301 94 A HA 0.903 5.224 4.320 0.002 0.000 0.312 94 A C -0.972 175.954 177.584 -1.097 0.000 1.182 94 A CA -0.322 50.656 52.037 -1.765 0.000 0.826 94 A CB 0.594 18.494 19.000 -1.834 0.000 1.134 94 A HN 1.216 nan 8.150 nan 0.000 0.501 95 Y N -0.363 119.261 120.300 -1.125 0.000 2.576 95 Y HA 0.820 5.371 4.550 0.001 0.000 0.346 95 Y C -1.649 173.855 175.900 -0.660 0.000 1.018 95 Y CA -2.014 55.665 58.100 -0.702 0.000 1.050 95 Y CB 1.039 39.320 38.460 -0.298 0.000 1.280 95 Y HN 0.516 nan 8.280 nan 0.000 0.474 96 Y N 1.879 122.057 120.300 -0.203 0.000 2.457 96 Y HA 0.624 5.175 4.550 0.003 0.000 0.343 96 Y C -0.944 175.084 175.900 0.214 0.000 0.994 96 Y CA -1.360 56.703 58.100 -0.063 0.000 1.031 96 Y CB 2.336 40.531 38.460 -0.443 0.000 1.246 96 Y HN 0.611 nan 8.280 nan 0.000 0.449 97 I N 4.236 125.005 120.570 0.331 0.000 2.428 97 I HA 0.335 4.507 4.170 0.002 0.000 0.279 97 I C -1.024 175.227 176.117 0.224 0.000 1.040 97 I CA -0.725 60.671 61.300 0.161 0.000 1.171 97 I CB 0.856 38.729 38.000 -0.212 0.000 1.312 97 I HN 0.248 nan 8.210 nan 0.000 0.470 98 V N 5.582 125.705 119.914 0.349 0.000 2.383 98 V HA 0.183 4.305 4.120 0.002 0.000 0.275 98 V C 0.251 176.601 176.094 0.428 0.000 1.036 98 V CA -0.086 62.415 62.300 0.335 0.000 0.889 98 V CB 1.424 33.395 31.823 0.245 0.000 0.985 98 V HN 0.613 nan 8.190 nan 0.000 0.459 99 D N 1.701 122.296 120.400 0.325 0.000 2.380 99 D HA 0.166 4.808 4.640 0.002 0.000 0.212 99 D C 0.796 177.212 176.300 0.193 0.000 1.021 99 D CA 0.775 54.956 54.000 0.301 0.000 0.884 99 D CB 0.917 41.890 40.800 0.288 0.000 1.001 99 D HN 0.541 nan 8.370 nan 0.000 0.506 100 S N -1.249 114.543 115.700 0.153 0.000 2.607 100 S HA 0.682 5.153 4.470 0.002 0.000 0.273 100 S C -1.952 172.854 174.600 0.343 0.000 1.148 100 S CA -0.917 57.271 58.200 -0.020 0.000 0.833 100 S CB 0.730 63.845 63.200 -0.141 0.000 1.130 100 S HN 0.189 nan 8.310 nan 0.000 0.470 101 W N 0.373 121.892 121.300 0.365 0.000 2.961 101 W HA 0.811 5.472 4.660 0.002 0.000 0.368 101 W C 0.200 177.023 176.519 0.505 0.000 1.213 101 W CA -0.527 57.117 57.345 0.497 0.000 1.173 101 W CB 0.016 29.683 29.460 0.344 0.000 1.487 101 W HN 0.805 nan 8.180 nan 0.000 0.585 102 G N 0.461 109.674 108.800 0.688 0.000 3.348 102 G HA2 0.088 4.050 3.960 0.002 0.000 0.180 102 G HA3 0.088 4.050 3.960 0.002 0.000 0.180 102 G C 0.142 175.304 174.900 0.436 0.000 1.915 102 G CA 0.129 45.471 45.100 0.403 0.000 0.937 102 G HN 0.586 nan 8.290 nan 0.000 0.564 103 N N -1.341 117.598 118.700 0.398 0.000 2.416 103 N HA 0.090 4.831 4.740 0.002 0.000 0.177 103 N C -0.138 175.666 175.510 0.491 0.000 1.036 103 N CA 0.260 53.537 53.050 0.378 0.000 0.901 103 N CB 0.280 38.929 38.487 0.271 0.000 0.976 103 N HN 0.419 nan 8.380 nan 0.000 0.444 104 W N 1.977 123.454 121.300 0.296 0.000 2.417 104 W HA 0.408 5.069 4.660 0.002 0.000 0.315 104 W C -0.411 176.074 176.519 -0.057 0.000 1.045 104 W CA -1.343 56.079 57.345 0.129 0.000 1.221 104 W CB 0.720 30.220 29.460 0.066 0.000 1.309 104 W HN -0.275 nan 8.180 nan 0.000 0.453 105 R N 8.482 128.459 120.500 -0.872 0.000 2.288 105 R HA 0.253 4.594 4.340 0.002 0.000 0.330 105 R C -2.032 173.151 176.300 -1.862 0.000 1.069 105 R CA -1.208 53.906 56.100 -1.644 0.000 0.941 105 R CB 0.493 30.018 30.300 -1.291 0.000 0.998 105 R HN 0.245 nan 8.270 nan 0.000 0.452 106 P HA 0.132 nan 4.420 nan 0.000 0.274 106 P C -2.522 173.766 177.300 -1.687 0.000 1.246 106 P CA -1.341 60.564 63.100 -1.992 0.000 0.795 106 P CB 1.114 31.942 31.700 -1.454 0.000 1.006 107 P HA 0.161 nan 4.420 nan 0.000 0.290 107 P C 0.612 177.444 177.300 -0.780 0.000 1.519 107 P CA 0.111 62.258 63.100 -1.588 0.000 1.189 107 P CB 0.052 30.367 31.700 -2.307 0.000 1.569 108 G N -0.210 108.151 108.800 -0.732 0.000 2.147 108 G HA2 -0.075 3.886 3.960 0.002 0.000 0.244 108 G HA3 -0.075 3.886 3.960 0.002 0.000 0.244 108 G C 0.277 175.033 174.900 -0.240 0.000 1.005 108 G CA 0.005 44.981 45.100 -0.206 0.000 0.713 108 G HN 0.739 nan 8.290 nan 0.000 0.515 109 A N -1.143 121.451 122.820 -0.376 0.000 2.392 109 A HA 0.931 5.252 4.320 0.002 0.000 0.283 109 A C 0.410 178.033 177.584 0.064 0.000 1.197 109 A CA 0.340 52.302 52.037 -0.125 0.000 0.895 109 A CB 0.764 19.711 19.000 -0.090 0.000 1.400 109 A HN 0.703 nan 8.150 nan 0.000 0.461 110 T N 3.222 117.838 114.554 0.103 0.000 2.761 110 T HA 0.465 4.816 4.350 0.002 0.000 0.296 110 T C -2.399 172.357 174.700 0.094 0.000 0.934 110 T CA -0.466 61.691 62.100 0.095 0.000 1.091 110 T CB 0.367 69.255 68.868 0.035 0.000 0.896 110 T HN 0.447 nan 8.240 nan 0.000 0.515 111 P HA 0.205 nan 4.420 nan 0.000 0.268 111 P C 0.133 177.309 177.300 -0.208 0.000 1.204 111 P CA -0.266 62.586 63.100 -0.412 0.000 0.768 111 P CB 0.958 32.395 31.700 -0.439 0.000 0.842 112 K N 0.982 121.253 120.400 -0.214 0.000 2.379 112 K HA 0.324 4.645 4.320 0.002 0.000 0.194 112 K C 1.101 177.646 176.600 -0.091 0.000 1.031 112 K CA 0.310 56.533 56.287 -0.107 0.000 1.037 112 K CB 0.321 32.775 32.500 -0.077 0.000 0.824 112 K HN 0.744 nan 8.250 nan 0.000 0.516 113 G N 0.164 108.890 108.800 -0.125 0.000 2.323 113 G HA2 0.163 4.124 3.960 0.002 0.000 0.291 113 G HA3 0.163 4.124 3.960 0.002 0.000 0.291 113 G C -1.474 173.389 174.900 -0.061 0.000 1.278 113 G CA -0.618 44.442 45.100 -0.067 0.000 0.860 113 G HN -0.004 nan 8.290 nan 0.000 0.504 114 T N -1.980 112.566 114.554 -0.014 0.000 2.916 114 T HA 0.726 5.077 4.350 0.002 0.000 0.305 114 T C -0.886 173.836 174.700 0.037 0.000 1.119 114 T CA -0.537 61.575 62.100 0.020 0.000 1.008 114 T CB 1.989 70.863 68.868 0.009 0.000 1.129 114 T HN 1.474 nan 8.240 nan 0.000 0.480 115 I N 1.260 121.877 120.570 0.079 0.000 2.545 115 I HA 0.591 4.762 4.170 0.002 0.000 0.292 115 I C -1.150 175.010 176.117 0.071 0.000 1.040 115 I CA -0.564 60.741 61.300 0.009 0.000 1.068 115 I CB 2.174 40.104 38.000 -0.117 0.000 1.251 115 I HN 0.769 nan 8.210 nan 0.000 0.424 116 T N 7.007 121.576 114.554 0.024 0.000 2.753 116 T HA 0.566 4.918 4.350 0.002 0.000 0.297 116 T C -0.743 173.970 174.700 0.022 0.000 0.981 116 T CA -0.301 61.836 62.100 0.061 0.000 0.956 116 T CB 0.973 69.861 68.868 0.032 0.000 0.936 116 T HN 0.461 nan 8.240 nan 0.000 0.463 117 V N 2.978 122.943 119.914 0.086 0.000 3.264 117 V HA 0.360 4.481 4.120 0.002 0.000 0.294 117 V C -1.255 174.918 176.094 0.132 0.000 1.429 117 V CA -0.800 61.510 62.300 0.017 0.000 1.053 117 V CB 2.235 33.950 31.823 -0.181 0.000 1.128 117 V HN 0.808 nan 8.190 nan 0.000 0.452 118 D N 3.249 123.697 120.400 0.081 0.000 2.751 118 D HA -0.165 4.476 4.640 0.002 0.000 0.233 118 D C 1.073 177.452 176.300 0.132 0.000 1.149 118 D CA 2.308 56.382 54.000 0.124 0.000 0.682 118 D CB -1.272 39.650 40.800 0.204 0.000 1.068 118 D HN 1.944 nan 8.370 nan 0.000 0.429 119 G N -1.920 106.935 108.800 0.090 0.000 2.184 119 G HA2 -0.126 3.835 3.960 0.002 0.000 0.264 119 G HA3 -0.126 3.835 3.960 0.002 0.000 0.264 119 G C 0.623 175.559 174.900 0.060 0.000 0.975 119 G CA 0.651 45.790 45.100 0.064 0.000 0.642 119 G HN 1.045 nan 8.290 nan 0.000 0.536 120 G N -1.951 106.905 108.800 0.092 0.000 3.022 120 G HA2 0.765 4.727 3.960 0.002 0.000 0.284 120 G HA3 0.765 4.727 3.960 0.002 0.000 0.284 120 G C -0.836 174.083 174.900 0.032 0.000 1.375 120 G CA 0.412 45.518 45.100 0.011 0.000 0.902 120 G HN 0.743 nan 8.290 nan 0.000 0.538 121 T N 0.203 114.722 114.554 -0.059 0.000 2.824 121 T HA 0.561 4.912 4.350 0.002 0.000 0.282 121 T C -1.582 173.098 174.700 -0.033 0.000 0.993 121 T CA -0.063 62.053 62.100 0.026 0.000 0.967 121 T CB 1.170 70.051 68.868 0.022 0.000 0.960 121 T HN 0.306 nan 8.240 nan 0.000 0.441 122 Y N 1.026 121.383 120.300 0.095 0.000 2.393 122 Y HA 0.354 4.906 4.550 0.002 0.000 0.341 122 Y C 0.596 176.541 175.900 0.076 0.000 0.988 122 Y CA -1.103 57.083 58.100 0.142 0.000 1.078 122 Y CB 1.181 39.789 38.460 0.248 0.000 1.203 122 Y HN 0.557 nan 8.280 nan 0.000 0.453 123 D N 3.464 123.962 120.400 0.164 0.000 2.302 123 D HA 0.316 4.957 4.640 0.002 0.000 0.248 123 D C -0.453 175.780 176.300 -0.112 0.000 1.094 123 D CA 0.152 54.102 54.000 -0.082 0.000 0.897 123 D CB 1.685 42.352 40.800 -0.222 0.000 1.200 123 D HN 0.412 nan 8.370 nan 0.000 0.429 124 I N 2.527 122.941 120.570 -0.260 0.000 2.354 124 I HA 0.242 4.414 4.170 0.002 0.000 0.292 124 I C -0.642 175.256 176.117 -0.366 0.000 0.989 124 I CA -0.525 60.727 61.300 -0.079 0.000 1.188 124 I CB 0.668 38.745 38.000 0.128 0.000 1.342 124 I HN 0.249 nan 8.210 nan 0.000 0.457 125 Y N 3.302 123.643 120.300 0.068 0.000 2.665 125 Y HA 0.592 5.143 4.550 0.002 0.000 0.336 125 Y C -0.333 175.609 175.900 0.071 0.000 1.085 125 Y CA -1.051 57.054 58.100 0.007 0.000 1.096 125 Y CB 1.593 39.973 38.460 -0.133 0.000 1.301 125 Y HN 0.415 nan 8.280 nan 0.000 0.493 126 E N 0.954 121.310 120.200 0.260 0.000 2.294 126 E HA 0.481 4.832 4.350 0.002 0.000 0.272 126 E C -1.552 175.182 176.600 0.223 0.000 0.896 126 E CA -0.556 55.990 56.400 0.244 0.000 0.802 126 E CB 1.399 31.156 29.700 0.095 0.000 1.267 126 E HN 0.756 nan 8.360 nan 0.000 0.406 127 T N 0.987 115.719 114.554 0.295 0.000 2.910 127 T HA 0.691 5.042 4.350 0.002 0.000 0.287 127 T C -0.770 173.990 174.700 0.100 0.000 1.050 127 T CA -0.908 61.295 62.100 0.172 0.000 1.011 127 T CB 1.465 70.440 68.868 0.178 0.000 1.195 127 T HN 0.313 nan 8.240 nan 0.000 0.540 128 L N 0.261 121.493 121.223 0.015 0.000 2.365 128 L HA 0.721 5.062 4.340 0.002 0.000 0.273 128 L C -0.812 175.956 176.870 -0.170 0.000 1.000 128 L CA -0.671 54.122 54.840 -0.078 0.000 0.819 128 L CB 1.762 43.788 42.059 -0.055 0.000 1.284 128 L HN 0.622 nan 8.230 nan 0.000 0.418 129 R N 3.982 124.248 120.500 -0.389 0.000 2.494 129 R HA 0.660 5.002 4.340 0.002 0.000 0.305 129 R C -1.559 174.489 176.300 -0.421 0.000 0.959 129 R CA -0.780 55.041 56.100 -0.466 0.000 0.864 129 R CB 2.096 31.918 30.300 -0.798 0.000 1.159 129 R HN 0.488 nan 8.270 nan 0.000 0.446 130 V N 4.160 123.951 119.914 -0.206 0.000 2.357 130 V HA 0.168 4.289 4.120 0.002 0.000 0.284 130 V C 0.072 176.141 176.094 -0.042 0.000 1.018 130 V CA -1.056 61.180 62.300 -0.106 0.000 0.841 130 V CB 1.260 33.048 31.823 -0.058 0.000 0.991 130 V HN 0.768 nan 8.190 nan 0.000 0.437 131 N N 3.976 122.677 118.700 0.002 0.000 2.669 131 N HA -0.167 4.574 4.740 0.002 0.000 0.266 131 N C -0.098 175.459 175.510 0.080 0.000 1.024 131 N CA 0.873 53.955 53.050 0.053 0.000 0.766 131 N CB -0.429 38.082 38.487 0.039 0.000 0.898 131 N HN 0.758 nan 8.380 nan 0.000 0.548 132 Q N -0.492 119.389 119.800 0.135 0.000 2.416 132 Q HA 0.563 4.904 4.340 0.002 0.000 0.279 132 Q C -2.268 173.878 176.000 0.243 0.000 1.101 132 Q CA -1.572 54.338 55.803 0.178 0.000 0.830 132 Q CB 1.434 30.270 28.738 0.162 0.000 1.402 132 Q HN 0.084 nan 8.270 nan 0.000 0.445 133 P HA 0.003 nan 4.420 nan 0.000 0.268 133 P C -0.435 176.887 177.300 0.037 0.000 1.208 133 P CA 0.351 63.514 63.100 0.105 0.000 0.777 133 P CB 0.684 32.465 31.700 0.135 0.000 0.875 134 S N 0.253 115.820 115.700 -0.222 0.000 2.661 134 S HA 0.275 4.746 4.470 0.002 0.000 0.268 134 S C 1.057 175.169 174.600 -0.814 0.000 1.162 134 S CA -0.560 57.279 58.200 -0.603 0.000 0.817 134 S CB -0.011 62.766 63.200 -0.705 0.000 1.141 134 S HN 0.392 nan 8.310 nan 0.000 0.477 135 I N -1.738 117.987 120.570 -1.409 0.000 2.700 135 I HA 0.199 4.370 4.170 0.002 0.000 0.261 135 I C 0.959 176.623 176.117 -0.754 0.000 1.219 135 I CA 1.013 61.582 61.300 -1.218 0.000 1.463 135 I CB -0.323 36.522 38.000 -1.925 0.000 1.092 135 I HN 0.263 nan 8.210 nan 0.000 0.452 136 K N 2.107 122.138 120.400 -0.616 0.000 2.699 136 K HA 0.446 4.767 4.320 0.002 0.000 0.210 136 K C 0.477 176.941 176.600 -0.227 0.000 1.076 136 K CA 0.405 56.483 56.287 -0.349 0.000 1.109 136 K CB 0.203 32.524 32.500 -0.298 0.000 0.862 136 K HN 0.586 nan 8.250 nan 0.000 0.470 137 G N 1.116 109.787 108.800 -0.214 0.000 2.728 137 G HA2 -0.225 3.736 3.960 0.002 0.000 0.294 137 G HA3 -0.225 3.736 3.960 0.002 0.000 0.294 137 G C -0.508 174.363 174.900 -0.048 0.000 1.342 137 G CA -1.005 44.037 45.100 -0.098 0.000 0.866 137 G HN 0.095 nan 8.290 nan 0.000 0.534 138 I N 1.654 122.231 120.570 0.013 0.000 2.664 138 I HA 0.407 4.578 4.170 0.002 0.000 0.284 138 I C 1.169 177.336 176.117 0.084 0.000 1.154 138 I CA 1.478 62.817 61.300 0.065 0.000 1.402 138 I CB -0.518 37.516 38.000 0.057 0.000 1.395 138 I HN 1.416 nan 8.210 nan 0.000 0.545 139 A N 5.672 128.594 122.820 0.171 0.000 2.588 139 A HA 0.777 5.098 4.320 0.002 0.000 0.290 139 A C -0.461 177.289 177.584 0.276 0.000 1.136 139 A CA -0.537 51.627 52.037 0.211 0.000 0.681 139 A CB 1.480 20.613 19.000 0.221 0.000 1.282 139 A HN 0.501 nan 8.150 nan 0.000 0.421 140 T N 1.446 116.123 114.554 0.205 0.000 2.794 140 T HA 0.724 5.075 4.350 0.002 0.000 0.280 140 T C -0.972 173.832 174.700 0.174 0.000 0.987 140 T CA 0.150 62.291 62.100 0.068 0.000 0.993 140 T CB -0.011 68.865 68.868 0.013 0.000 0.939 140 T HN 1.057 nan 8.240 nan 0.000 0.449 141 F N -0.103 119.855 119.950 0.013 0.000 2.741 141 F HA 0.682 5.211 4.527 0.003 0.000 0.311 141 F C -1.080 174.695 175.800 -0.041 0.000 1.149 141 F CA -1.561 56.431 58.000 -0.013 0.000 0.930 141 F CB 0.911 39.915 39.000 0.007 0.000 1.312 141 F HN 0.033 nan 8.300 nan 0.000 0.450 142 K N 1.179 121.624 120.400 0.075 0.000 2.090 142 K HA 0.490 4.812 4.320 0.002 0.000 0.249 142 K C -1.086 175.456 176.600 -0.096 0.000 0.995 142 K CA -0.602 55.669 56.287 -0.026 0.000 0.914 142 K CB 1.377 33.893 32.500 0.026 0.000 1.057 142 K HN 0.849 nan 8.250 nan 0.000 0.462 143 Q N 1.321 121.079 119.800 -0.069 0.000 2.337 143 Q HA 0.355 4.697 4.340 0.002 0.000 0.270 143 Q C -1.128 174.843 176.000 -0.049 0.000 1.043 143 Q CA -0.846 54.837 55.803 -0.201 0.000 0.794 143 Q CB 1.599 30.277 28.738 -0.099 0.000 1.281 143 Q HN 0.312 nan 8.270 nan 0.000 0.446 144 Y N 0.739 120.764 120.300 -0.458 0.000 2.360 144 Y HA 0.473 5.024 4.550 0.002 0.000 0.337 144 Y C -0.722 174.721 175.900 -0.761 0.000 1.039 144 Y CA -1.594 56.112 58.100 -0.655 0.000 1.109 144 Y CB 0.791 38.570 38.460 -1.135 0.000 1.201 144 Y HN 0.550 nan 8.280 nan 0.000 0.458 145 W N 0.147 121.285 121.300 -0.270 0.000 2.936 145 W HA 0.676 5.338 4.660 0.003 0.000 0.338 145 W C -0.704 175.962 176.519 0.245 0.000 1.121 145 W CA -0.700 56.665 57.345 0.033 0.000 1.209 145 W CB 1.958 31.460 29.460 0.069 0.000 1.420 145 W HN 0.192 nan 8.180 nan 0.000 0.516 146 S N 1.541 117.667 115.700 0.710 0.000 2.659 146 S HA 0.636 5.107 4.470 0.002 0.000 0.312 146 S C -1.198 173.780 174.600 0.629 0.000 1.114 146 S CA -0.638 57.965 58.200 0.672 0.000 1.063 146 S CB 0.988 64.539 63.200 0.585 0.000 0.996 146 S HN 0.208 nan 8.310 nan 0.000 0.478 147 V N 4.409 124.667 119.914 0.573 0.000 2.378 147 V HA 0.450 4.572 4.120 0.002 0.000 0.288 147 V C 0.532 176.800 176.094 0.291 0.000 1.016 147 V CA -0.930 61.596 62.300 0.376 0.000 0.840 147 V CB 1.327 33.180 31.823 0.051 0.000 0.994 147 V HN 0.748 nan 8.190 nan 0.000 0.431 148 R N 2.675 123.289 120.500 0.190 0.000 2.698 148 R HA 0.131 4.472 4.340 0.002 0.000 0.266 148 R C 1.179 177.515 176.300 0.060 0.000 1.026 148 R CA 0.162 56.087 56.100 -0.293 0.000 1.102 148 R CB 0.525 30.662 30.300 -0.271 0.000 0.978 148 R HN 0.607 nan 8.270 nan 0.000 0.436 149 R N 0.298 120.787 120.500 -0.018 0.000 2.240 149 R HA 0.001 4.342 4.340 0.002 0.000 0.203 149 R C 0.110 176.526 176.300 0.194 0.000 1.011 149 R CA 0.817 56.975 56.100 0.097 0.000 1.007 149 R CB 0.296 30.615 30.300 0.032 0.000 0.911 149 R HN 0.627 nan 8.270 nan 0.000 0.468 150 S N -0.224 115.551 115.700 0.124 0.000 2.546 150 S HA 0.390 4.861 4.470 0.002 0.000 0.274 150 S C -0.852 173.722 174.600 -0.043 0.000 1.121 150 S CA -1.179 57.064 58.200 0.072 0.000 0.887 150 S CB 2.471 65.686 63.200 0.025 0.000 1.094 150 S HN -0.077 nan 8.310 nan 0.000 0.474 151 K N 1.303 121.547 120.400 -0.260 0.000 2.319 151 K HA 0.409 4.730 4.320 0.002 0.000 0.265 151 K C 0.218 176.738 176.600 -0.134 0.000 1.000 151 K CA -0.152 55.911 56.287 -0.373 0.000 0.943 151 K CB 0.342 32.517 32.500 -0.541 0.000 0.950 151 K HN 0.831 nan 8.250 nan 0.000 0.485 152 R N -1.188 119.274 120.500 -0.064 0.000 2.629 152 R HA 0.221 4.563 4.340 0.002 0.000 0.266 152 R C -0.598 175.747 176.300 0.074 0.000 1.051 152 R CA -0.830 55.277 56.100 0.011 0.000 0.895 152 R CB 1.007 31.326 30.300 0.031 0.000 1.246 152 R HN 0.608 nan 8.270 nan 0.000 0.459 153 T N -1.847 112.753 114.554 0.076 0.000 3.200 153 T HA 0.301 4.652 4.350 0.002 0.000 0.284 153 T C -0.207 174.495 174.700 0.003 0.000 1.009 153 T CA 0.192 62.375 62.100 0.139 0.000 0.907 153 T CB -0.235 68.728 68.868 0.159 0.000 1.120 153 T HN 0.765 nan 8.240 nan 0.000 0.534 154 S N -1.252 114.299 115.700 -0.249 0.000 2.552 154 S HA 0.870 5.342 4.470 0.002 0.000 0.272 154 S C -0.234 174.003 174.600 -0.605 0.000 1.150 154 S CA -0.291 57.489 58.200 -0.700 0.000 0.849 154 S CB 1.592 64.622 63.200 -0.283 0.000 1.113 154 S HN 1.289 nan 8.310 nan 0.000 0.458 155 G N 0.558 108.898 108.800 -0.768 0.000 2.356 155 G HA2 0.420 4.382 3.960 0.002 0.000 0.266 155 G HA3 0.420 4.382 3.960 0.002 0.000 0.266 155 G C -1.310 173.514 174.900 -0.126 0.000 1.312 155 G CA -0.210 44.723 45.100 -0.279 0.000 0.922 155 G HN 1.023 nan 8.290 nan 0.000 0.480 156 T N 0.626 115.205 114.554 0.042 0.000 2.823 156 T HA 0.662 5.013 4.350 0.002 0.000 0.279 156 T C -0.186 174.624 174.700 0.184 0.000 0.998 156 T CA -0.151 62.018 62.100 0.115 0.000 0.994 156 T CB 1.216 70.126 68.868 0.070 0.000 0.960 156 T HN 0.464 nan 8.240 nan 0.000 0.448 157 I N 2.836 123.521 120.570 0.191 0.000 2.405 157 I HA 0.192 4.363 4.170 0.002 0.000 0.280 157 I C 0.177 176.324 176.117 0.050 0.000 1.027 157 I CA -0.531 60.856 61.300 0.146 0.000 1.161 157 I CB 1.298 39.364 38.000 0.111 0.000 1.300 157 I HN 0.552 nan 8.210 nan 0.000 0.463 158 S N 5.130 120.850 115.700 0.033 0.000 3.517 158 S HA 0.061 4.533 4.470 0.002 0.000 0.284 158 S C 1.548 176.076 174.600 -0.120 0.000 1.260 158 S CA -0.496 57.674 58.200 -0.050 0.000 0.975 158 S CB 0.299 63.457 63.200 -0.069 0.000 1.540 158 S HN 0.456 nan 8.310 nan 0.000 0.506 159 V N 2.661 122.441 119.914 -0.224 0.000 2.255 159 V HA -0.202 3.919 4.120 0.002 0.000 0.247 159 V C 2.391 177.947 176.094 -0.896 0.000 1.051 159 V CA 2.083 64.062 62.300 -0.535 0.000 1.018 159 V CB -0.968 30.533 31.823 -0.537 0.000 0.641 159 V HN 0.716 nan 8.190 nan 0.000 0.445 160 S N 0.547 115.863 115.700 -0.640 0.000 2.400 160 S HA -0.211 4.260 4.470 0.002 0.000 0.232 160 S C 1.819 176.159 174.600 -0.435 0.000 1.025 160 S CA 1.630 59.508 58.200 -0.537 0.000 0.993 160 S CB -0.528 62.571 63.200 -0.168 0.000 0.808 160 S HN 0.658 nan 8.310 nan 0.000 0.478 161 N N 1.202 119.677 118.700 -0.375 0.000 2.120 161 N HA -0.072 4.669 4.740 0.002 0.000 0.188 161 N C 1.454 176.644 175.510 -0.534 0.000 1.024 161 N CA 1.214 54.044 53.050 -0.368 0.000 0.852 161 N CB -0.580 37.691 38.487 -0.359 0.000 1.003 161 N HN 0.581 nan 8.380 nan 0.000 0.424 162 H N -0.670 117.980 119.070 -0.701 0.000 2.389 162 H HA -0.020 4.537 4.556 0.002 0.000 0.299 162 H C 1.424 175.970 175.328 -1.302 0.000 1.081 162 H CA 0.885 56.336 56.048 -0.994 0.000 1.345 162 H CB -0.162 28.940 29.762 -1.099 0.000 1.393 162 H HN 0.177 nan 8.280 nan 0.000 0.520 163 F N 1.470 120.804 119.950 -1.027 0.000 2.095 163 F HA -0.123 4.405 4.527 0.001 0.000 0.298 163 F C 2.607 178.088 175.800 -0.532 0.000 1.104 163 F CA 0.770 58.211 58.000 -0.932 0.000 1.232 163 F CB -0.840 37.439 39.000 -1.203 0.000 0.987 163 F HN 0.017 nan 8.300 nan 0.000 0.475 164 R N 0.155 120.523 120.500 -0.219 0.000 2.083 164 R HA -0.131 4.210 4.340 0.002 0.000 0.237 164 R C 2.432 178.680 176.300 -0.087 0.000 1.137 164 R CA 1.338 57.398 56.100 -0.066 0.000 0.951 164 R CB -0.900 29.370 30.300 -0.050 0.000 0.851 164 R HN 0.283 nan 8.270 nan 0.000 0.434 165 A N 1.033 123.738 122.820 -0.191 0.000 1.865 165 A HA -0.181 4.140 4.320 0.002 0.000 0.217 165 A C 1.784 179.379 177.584 0.019 0.000 1.191 165 A CA 1.288 53.252 52.037 -0.122 0.000 0.623 165 A CB -0.822 18.053 19.000 -0.208 0.000 0.826 165 A HN 0.399 nan 8.150 nan 0.000 0.444 166 W N 0.042 121.313 121.300 -0.049 0.000 2.358 166 W HA -0.091 4.570 4.660 0.002 0.000 0.303 166 W C 2.158 178.604 176.519 -0.123 0.000 1.208 166 W CA 0.969 58.244 57.345 -0.117 0.000 1.274 166 W CB -1.305 28.059 29.460 -0.159 0.000 1.138 166 W HN 0.530 nan 8.180 nan 0.000 0.515 167 E N 0.027 120.312 120.200 0.142 0.000 2.150 167 E HA -0.192 4.159 4.350 0.002 0.000 0.193 167 E C 1.993 178.622 176.600 0.048 0.000 0.985 167 E CA 0.899 57.353 56.400 0.089 0.000 0.814 167 E CB -0.533 29.241 29.700 0.125 0.000 0.752 167 E HN 0.244 nan 8.360 nan 0.000 0.466 168 N N 1.000 119.722 118.700 0.036 0.000 2.289 168 N HA -0.149 4.592 4.740 0.002 0.000 0.184 168 N C 1.430 176.947 175.510 0.011 0.000 1.016 168 N CA 0.713 53.771 53.050 0.015 0.000 0.872 168 N CB 0.096 38.582 38.487 -0.001 0.000 0.973 168 N HN 0.198 nan 8.380 nan 0.000 0.433 169 L N -0.360 120.874 121.223 0.018 0.000 2.612 169 L HA 0.189 4.531 4.340 0.002 0.000 0.230 169 L C 1.384 178.242 176.870 -0.019 0.000 1.140 169 L CA 0.452 55.291 54.840 -0.001 0.000 0.896 169 L CB 0.019 42.078 42.059 -0.000 0.000 1.065 169 L HN 0.304 nan 8.230 nan 0.000 0.447 170 G N -0.098 108.694 108.800 -0.013 0.000 2.175 170 G HA2 -0.291 3.670 3.960 0.002 0.000 0.244 170 G HA3 -0.291 3.670 3.960 0.002 0.000 0.244 170 G C 0.257 175.131 174.900 -0.043 0.000 0.982 170 G CA -0.300 44.789 45.100 -0.017 0.000 0.641 170 G HN 0.253 nan 8.290 nan 0.000 0.527 171 M N 2.086 121.619 119.600 -0.112 0.000 2.194 171 M HA 0.297 4.779 4.480 0.002 0.000 0.347 171 M C 0.096 176.362 176.300 -0.056 0.000 1.439 171 M CA -0.341 54.795 55.300 -0.273 0.000 1.131 171 M CB 0.365 32.468 32.600 -0.828 0.000 1.733 171 M HN 0.078 nan 8.290 nan 0.000 0.467 172 N N 4.430 123.192 118.700 0.102 0.000 2.520 172 N HA 0.360 5.101 4.740 0.002 0.000 0.273 172 N C -0.805 174.862 175.510 0.261 0.000 1.155 172 N CA 0.424 53.568 53.050 0.157 0.000 0.967 172 N CB 0.916 39.478 38.487 0.125 0.000 1.092 172 N HN 0.618 nan 8.380 nan 0.000 0.457 173 M N 0.682 120.385 119.600 0.172 0.000 2.456 173 M HA 0.421 4.902 4.480 0.002 0.000 0.324 173 M C 0.981 177.305 176.300 0.040 0.000 1.124 173 M CA -0.784 54.582 55.300 0.110 0.000 0.959 173 M CB 2.150 34.782 32.600 0.054 0.000 1.692 173 M HN 0.517 nan 8.290 nan 0.000 0.444 174 G N 1.572 110.374 108.800 0.003 0.000 2.630 174 G HA2 0.426 4.387 3.960 0.002 0.000 0.223 174 G HA3 0.426 4.387 3.960 0.002 0.000 0.223 174 G C -0.503 174.385 174.900 -0.021 0.000 1.434 174 G CA -0.581 44.517 45.100 -0.003 0.000 1.057 174 G HN 0.482 nan 8.290 nan 0.000 0.570 175 K N 0.804 121.198 120.400 -0.011 0.000 2.298 175 K HA 0.216 4.537 4.320 0.002 0.000 0.280 175 K C 0.371 176.972 176.600 0.002 0.000 1.032 175 K CA -0.390 55.886 56.287 -0.017 0.000 0.958 175 K CB 0.926 33.427 32.500 0.002 0.000 0.978 175 K HN 0.182 nan 8.250 nan 0.000 0.472 176 M N 2.976 122.541 119.600 -0.058 0.000 2.252 176 M HA -0.062 4.419 4.480 0.002 0.000 0.348 176 M C 1.026 177.436 176.300 0.183 0.000 1.334 176 M CA 0.489 55.759 55.300 -0.050 0.000 1.071 176 M CB -0.422 31.901 32.600 -0.462 0.000 1.763 176 M HN 0.665 nan 8.290 nan 0.000 0.452 177 Y N 1.516 121.924 120.300 0.181 0.000 2.581 177 Y HA 0.341 4.893 4.550 0.004 0.000 0.271 177 Y C 0.278 176.366 175.900 0.313 0.000 1.100 177 Y CA 0.364 58.584 58.100 0.200 0.000 1.281 177 Y CB 0.931 39.435 38.460 0.074 0.000 1.237 177 Y HN 0.743 nan 8.280 nan 0.000 0.514 178 E N -0.014 120.513 120.200 0.545 0.000 2.388 178 E HA 0.473 4.824 4.350 0.002 0.000 0.281 178 E C -2.301 174.570 176.600 0.450 0.000 1.046 178 E CA -0.730 55.905 56.400 0.392 0.000 0.825 178 E CB 2.120 31.997 29.700 0.294 0.000 1.243 178 E HN -0.097 nan 8.360 nan 0.000 0.438 179 V N 1.715 121.869 119.914 0.400 0.000 2.668 179 V HA 0.943 5.064 4.120 0.002 0.000 0.304 179 V C -1.846 174.388 176.094 0.233 0.000 1.071 179 V CA 0.326 62.862 62.300 0.394 0.000 0.894 179 V CB 1.372 33.505 31.823 0.517 0.000 1.008 179 V HN 0.844 nan 8.190 nan 0.000 0.425 180 A N 6.600 129.534 122.820 0.190 0.000 2.555 180 A HA 0.641 4.962 4.320 0.002 0.000 0.297 180 A C -1.430 176.262 177.584 0.180 0.000 1.060 180 A CA -0.546 51.606 52.037 0.191 0.000 0.710 180 A CB 1.663 20.772 19.000 0.181 0.000 1.282 180 A HN 1.191 nan 8.150 nan 0.000 0.399 181 L N 2.396 123.731 121.223 0.187 0.000 2.477 181 L HA 0.464 4.806 4.340 0.002 0.000 0.272 181 L C -0.495 176.515 176.870 0.232 0.000 1.157 181 L CA 1.382 56.303 54.840 0.135 0.000 0.889 181 L CB -0.016 42.115 42.059 0.121 0.000 1.158 181 L HN 0.799 nan 8.230 nan 0.000 0.473 182 T N 4.424 119.085 114.554 0.177 0.000 2.900 182 T HA 0.540 4.891 4.350 0.002 0.000 0.295 182 T C -0.641 174.176 174.700 0.195 0.000 1.044 182 T CA -0.448 61.774 62.100 0.203 0.000 0.995 182 T CB 2.322 71.247 68.868 0.094 0.000 1.072 182 T HN 0.330 nan 8.240 nan 0.000 0.473 183 V N 2.492 122.574 119.914 0.279 0.000 2.409 183 V HA 0.542 4.663 4.120 0.002 0.000 0.291 183 V C -0.169 176.001 176.094 0.128 0.000 1.020 183 V CA -0.663 61.787 62.300 0.250 0.000 0.848 183 V CB 1.561 33.607 31.823 0.371 0.000 0.990 183 V HN 0.898 nan 8.190 nan 0.000 0.430 184 E N 3.041 123.248 120.200 0.011 0.000 2.238 184 E HA 0.752 5.103 4.350 0.002 0.000 0.267 184 E C -0.291 176.082 176.600 -0.378 0.000 0.887 184 E CA -0.551 55.752 56.400 -0.163 0.000 0.769 184 E CB 2.178 31.839 29.700 -0.066 0.000 1.187 184 E HN 0.791 nan 8.360 nan 0.000 0.416 185 G N 2.167 110.637 108.800 -0.550 0.000 2.482 185 G HA2 0.436 4.398 3.960 0.002 0.000 0.317 185 G HA3 0.436 4.398 3.960 0.002 0.000 0.317 185 G C -2.084 172.726 174.900 -0.151 0.000 1.241 185 G CA -0.478 44.289 45.100 -0.554 0.000 0.967 185 G HN 0.433 nan 8.290 nan 0.000 0.482 186 Y N 0.902 121.125 120.300 -0.128 0.000 2.329 186 Y HA 0.348 4.899 4.550 0.002 0.000 0.328 186 Y C 0.622 176.539 175.900 0.027 0.000 0.992 186 Y CA -0.529 57.538 58.100 -0.055 0.000 1.151 186 Y CB 1.372 39.782 38.460 -0.083 0.000 1.150 186 Y HN 0.796 nan 8.280 nan 0.000 0.450 187 Q N 3.114 122.612 119.800 -0.502 0.000 2.423 187 Q HA -0.230 4.111 4.340 0.002 0.000 0.332 187 Q C -0.379 175.586 176.000 -0.058 0.000 1.355 187 Q CA 1.305 56.901 55.803 -0.344 0.000 0.947 187 Q CB -1.390 27.060 28.738 -0.479 0.000 1.189 187 Q HN 0.740 nan 8.270 nan 0.000 0.418 188 S N -2.748 113.008 115.700 0.094 0.000 2.800 188 S HA 0.786 5.257 4.470 0.002 0.000 0.293 188 S C -0.746 174.021 174.600 0.279 0.000 1.209 188 S CA -0.565 57.744 58.200 0.182 0.000 0.884 188 S CB 2.343 65.708 63.200 0.275 0.000 1.244 188 S HN 0.091 nan 8.310 nan 0.000 0.540 189 S N -1.083 114.675 115.700 0.097 0.000 2.599 189 S HA 1.017 5.489 4.470 0.002 0.000 0.294 189 S C 0.021 174.111 174.600 -0.851 0.000 1.094 189 S CA -0.145 57.865 58.200 -0.317 0.000 0.931 189 S CB 1.357 64.416 63.200 -0.236 0.000 1.093 189 S HN 1.640 nan 8.310 nan 0.000 0.488 190 G N 0.622 108.410 108.800 -1.687 0.000 2.325 190 G HA2 0.572 4.533 3.960 0.002 0.000 0.295 190 G HA3 0.572 4.533 3.960 0.002 0.000 0.295 190 G C -1.384 172.561 174.900 -1.592 0.000 1.274 190 G CA 0.046 44.204 45.100 -1.571 0.000 0.857 190 G HN 1.384 nan 8.290 nan 0.000 0.499 191 S N -1.637 113.466 115.700 -0.994 0.000 2.588 191 S HA 0.987 5.458 4.470 0.002 0.000 0.269 191 S C -0.785 173.809 174.600 -0.010 0.000 1.157 191 S CA 0.453 58.422 58.200 -0.385 0.000 0.824 191 S CB 1.465 64.523 63.200 -0.238 0.000 1.126 191 S HN 2.649 nan 8.310 nan 0.000 0.464 192 A N 1.387 124.292 122.820 0.142 0.000 2.566 192 A HA 0.740 5.061 4.320 0.002 0.000 0.297 192 A C -1.439 176.192 177.584 0.078 0.000 1.059 192 A CA -0.691 51.472 52.037 0.209 0.000 0.691 192 A CB 1.294 20.542 19.000 0.414 0.000 1.282 192 A HN 0.960 nan 8.150 nan 0.000 0.401 193 N N 1.875 120.612 118.700 0.062 0.000 2.442 193 N HA 0.443 5.184 4.740 0.002 0.000 0.274 193 N C -1.399 174.060 175.510 -0.085 0.000 1.002 193 N CA -0.323 52.723 53.050 -0.008 0.000 0.910 193 N CB 1.564 40.092 38.487 0.067 0.000 1.244 193 N HN 0.312 nan 8.380 nan 0.000 0.492 194 V N 6.253 125.952 119.914 -0.358 0.000 2.299 194 V HA 0.050 4.171 4.120 0.002 0.000 0.255 194 V C 0.407 176.297 176.094 -0.339 0.000 1.100 194 V CA -0.336 61.661 62.300 -0.504 0.000 0.938 194 V CB -0.933 30.308 31.823 -0.970 0.000 1.139 194 V HN 0.678 nan 8.190 nan 0.000 0.490 195 Y N 2.335 122.569 120.300 -0.111 0.000 2.546 195 Y HA 0.387 4.938 4.550 0.002 0.000 0.287 195 Y C 0.983 176.864 175.900 -0.031 0.000 1.158 195 Y CA 0.080 58.145 58.100 -0.060 0.000 1.307 195 Y CB 0.145 38.598 38.460 -0.011 0.000 1.036 195 Y HN 0.489 nan 8.280 nan 0.000 0.532 196 S N 0.923 116.455 115.700 -0.280 0.000 2.546 196 S HA 0.594 5.065 4.470 0.002 0.000 0.272 196 S C -1.807 172.737 174.600 -0.094 0.000 1.140 196 S CA -0.759 57.388 58.200 -0.089 0.000 0.920 196 S CB 1.448 64.636 63.200 -0.019 0.000 1.083 196 S HN 0.419 nan 8.310 nan 0.000 0.476 197 N N 2.118 120.797 118.700 -0.035 0.000 3.193 197 N HA 0.273 5.014 4.740 0.002 0.000 0.234 197 N C -1.989 173.535 175.510 0.023 0.000 1.267 197 N CA -0.086 52.969 53.050 0.008 0.000 0.875 197 N CB 1.427 39.887 38.487 -0.045 0.000 1.592 197 N HN 0.494 nan 8.380 nan 0.000 0.648 198 T N 2.874 117.512 114.554 0.139 0.000 2.840 198 T HA 0.441 4.792 4.350 0.002 0.000 0.287 198 T C -0.862 173.993 174.700 0.258 0.000 0.991 198 T CA -0.428 61.810 62.100 0.230 0.000 0.964 198 T CB 1.025 69.998 68.868 0.174 0.000 0.954 198 T HN 0.408 nan 8.240 nan 0.000 0.438 199 L N 4.285 125.715 121.223 0.345 0.000 2.264 199 L HA 0.609 4.951 4.340 0.002 0.000 0.289 199 L C -0.205 176.751 176.870 0.145 0.000 1.044 199 L CA -0.202 54.771 54.840 0.221 0.000 0.807 199 L CB 0.475 42.654 42.059 0.201 0.000 1.192 199 L HN 0.496 nan 8.230 nan 0.000 0.425 200 R N 5.467 126.035 120.500 0.113 0.000 2.460 200 R HA 0.627 4.968 4.340 0.002 0.000 0.303 200 R C -1.070 175.276 176.300 0.076 0.000 0.968 200 R CA -0.620 55.530 56.100 0.084 0.000 0.889 200 R CB 1.582 31.925 30.300 0.071 0.000 1.123 200 R HN 0.666 nan 8.270 nan 0.000 0.455 201 I N 3.608 124.220 120.570 0.071 0.000 2.382 201 I HA 0.149 4.320 4.170 0.002 0.000 0.285 201 I C -0.349 175.802 176.117 0.057 0.000 1.007 201 I CA -0.580 60.768 61.300 0.080 0.000 1.142 201 I CB 1.409 39.476 38.000 0.111 0.000 1.289 201 I HN 0.652 nan 8.210 nan 0.000 0.453 202 N N 5.306 124.033 118.700 0.046 0.000 2.738 202 N HA -0.190 4.551 4.740 0.002 0.000 0.249 202 N C 0.951 176.479 175.510 0.030 0.000 1.047 202 N CA 1.294 54.363 53.050 0.032 0.000 0.707 202 N CB -0.893 37.611 38.487 0.029 0.000 0.937 202 N HN 1.143 nan 8.380 nan 0.000 0.545 203 G N -1.145 107.674 108.800 0.033 0.000 2.245 203 G HA2 -0.353 3.609 3.960 0.002 0.000 0.264 203 G HA3 -0.353 3.609 3.960 0.002 0.000 0.264 203 G C -0.016 174.907 174.900 0.039 0.000 0.985 203 G CA 0.478 45.597 45.100 0.033 0.000 0.625 203 G HN 0.551 nan 8.290 nan 0.000 0.536 204 N N 2.299 121.024 118.700 0.041 0.000 2.425 204 N HA 0.414 5.155 4.740 0.002 0.000 0.268 204 N C -2.838 172.701 175.510 0.048 0.000 0.991 204 N CA -1.181 51.893 53.050 0.041 0.000 0.931 204 N CB 2.011 40.518 38.487 0.032 0.000 1.130 204 N HN 0.149 nan 8.380 nan 0.000 0.493 205 P HA 0.063 nan 4.420 nan 0.000 0.269 205 P C 0.138 177.466 177.300 0.047 0.000 1.209 205 P CA -0.460 62.688 63.100 0.080 0.000 0.776 205 P CB 0.690 32.453 31.700 0.105 0.000 0.876 206 L N 2.000 123.224 121.223 0.003 0.000 2.543 206 L HA 0.008 4.349 4.340 0.002 0.000 0.285 206 L C 1.442 178.303 176.870 -0.015 0.000 1.236 206 L CA 1.071 55.849 54.840 -0.103 0.000 0.871 206 L CB -0.545 41.262 42.059 -0.420 0.000 1.121 206 L HN 0.519 nan 8.230 nan 0.000 0.501 207 S N 0.000 115.687 115.700 -0.022 0.000 2.498 207 S HA 0.000 4.471 4.470 0.002 0.000 0.327 207 S CA 0.000 58.214 58.200 0.024 0.000 1.107 207 S CB 0.000 63.208 63.200 0.013 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517