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 1qh6_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVEYYIVDSW 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 0.000 176.064 176.117 -0.089 0.000 1.063 2 I CA 0.000 61.256 61.300 -0.074 0.000 1.566 2 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 3 V N 4.271 124.140 119.914 -0.076 0.000 2.443 3 V HA 0.583 4.710 4.120 0.011 0.000 0.293 3 V C 0.554 176.505 176.094 -0.239 0.000 1.021 3 V CA -0.160 62.051 62.300 -0.148 0.000 0.848 3 V CB 1.752 33.525 31.823 -0.083 0.000 0.998 3 V HN 0.867 nan 8.190 nan 0.000 0.424 4 T N -1.344 112.961 114.554 -0.415 0.000 3.231 4 T HA 0.359 4.715 4.350 0.011 0.000 0.292 4 T C -0.196 174.091 174.700 -0.688 0.000 1.001 4 T CA -0.183 61.684 62.100 -0.388 0.000 0.920 4 T CB 0.203 69.020 68.868 -0.085 0.000 1.140 4 T HN 0.512 nan 8.240 nan 0.000 0.525 5 D N 0.621 120.352 120.400 -1.114 0.000 2.622 5 D HA 0.323 4.969 4.640 0.011 0.000 0.255 5 D C -1.155 174.767 176.300 -0.630 0.000 1.246 5 D CA -0.570 53.001 54.000 -0.716 0.000 0.795 5 D CB 1.683 42.316 40.800 -0.279 0.000 1.369 5 D HN -0.076 nan 8.370 nan 0.000 0.425 6 N N 0.508 119.135 118.700 -0.122 0.000 2.294 6 N HA 0.176 4.923 4.740 0.011 0.000 0.263 6 N C -0.656 174.885 175.510 0.051 0.000 1.281 6 N CA 0.661 53.776 53.050 0.109 0.000 0.846 6 N CB 0.309 38.861 38.487 0.109 0.000 1.061 6 N HN 0.238 nan 8.380 nan 0.000 0.478 7 S N 1.942 117.729 115.700 0.145 0.000 2.542 7 S HA 0.658 5.135 4.470 0.011 0.000 0.276 7 S C -1.405 173.234 174.600 0.064 0.000 1.148 7 S CA -0.807 57.463 58.200 0.116 0.000 0.886 7 S CB 0.624 63.929 63.200 0.175 0.000 1.109 7 S HN 0.354 nan 8.310 nan 0.000 0.458 8 I N 3.026 123.533 120.570 -0.105 0.000 2.533 8 I HA 0.764 4.941 4.170 0.011 0.000 0.290 8 I C 0.549 176.357 176.117 -0.516 0.000 1.056 8 I CA -0.449 60.649 61.300 -0.337 0.000 1.057 8 I CB 2.085 39.989 38.000 -0.160 0.000 1.240 8 I HN 0.857 nan 8.210 nan 0.000 0.423 9 G N 4.455 112.678 108.800 -0.961 0.000 2.494 9 G HA2 0.225 4.191 3.960 0.011 0.000 0.308 9 G HA3 0.225 4.191 3.960 0.011 0.000 0.308 9 G C -2.134 172.582 174.900 -0.308 0.000 1.263 9 G CA -0.487 44.320 45.100 -0.488 0.000 0.840 9 G HN 0.481 nan 8.290 nan 0.000 0.479 10 N N -0.063 118.686 118.700 0.081 0.000 2.296 10 N HA 0.392 5.139 4.740 0.011 0.000 0.294 10 N C -1.779 173.955 175.510 0.374 0.000 1.033 10 N CA -0.409 52.752 53.050 0.185 0.000 0.839 10 N CB 1.795 40.316 38.487 0.058 0.000 1.395 10 N HN 0.626 nan 8.380 nan 0.000 0.479 11 H N 3.180 122.441 119.070 0.318 0.000 3.013 11 H HA 0.144 4.706 4.556 0.010 0.000 0.326 11 H C -0.903 174.547 175.328 0.203 0.000 0.973 11 H CA -0.039 56.144 56.048 0.224 0.000 1.369 11 H CB 0.753 30.593 29.762 0.130 0.000 1.598 11 H HN 0.717 nan 8.280 nan 0.000 0.518 12 D N 3.882 124.082 120.400 -0.332 0.000 2.723 12 D HA -0.173 4.474 4.640 0.011 0.000 0.236 12 D C 1.247 177.602 176.300 0.092 0.000 1.138 12 D CA 2.316 56.210 54.000 -0.178 0.000 0.676 12 D CB -1.278 39.342 40.800 -0.299 0.000 1.069 12 D HN 1.171 nan 8.370 nan 0.000 0.430 13 G N -1.568 107.287 108.800 0.091 0.000 2.205 13 G HA2 -0.362 3.605 3.960 0.011 0.000 0.261 13 G HA3 -0.362 3.605 3.960 0.011 0.000 0.261 13 G C 0.148 175.060 174.900 0.022 0.000 0.980 13 G CA 0.406 45.544 45.100 0.064 0.000 0.632 13 G HN 0.478 nan 8.290 nan 0.000 0.533 14 Y N 1.786 122.125 120.300 0.066 0.000 2.342 14 Y HA 0.471 5.028 4.550 0.011 0.000 0.334 14 Y C 0.294 176.253 175.900 0.098 0.000 1.067 14 Y CA -1.000 57.150 58.100 0.083 0.000 1.128 14 Y CB 1.125 39.666 38.460 0.134 0.000 1.200 14 Y HN 0.032 nan 8.280 nan 0.000 0.464 15 D N 3.861 124.312 120.400 0.085 0.000 2.346 15 D HA 0.005 4.652 4.640 0.011 0.000 0.260 15 D C -0.545 175.815 176.300 0.100 0.000 1.252 15 D CA 0.319 54.328 54.000 0.015 0.000 0.895 15 D CB 0.191 40.922 40.800 -0.116 0.000 1.097 15 D HN 0.477 nan 8.370 nan 0.000 0.489 16 Y N 0.069 120.417 120.300 0.080 0.000 2.453 16 Y HA 0.636 5.193 4.550 0.010 0.000 0.326 16 Y C -0.196 175.729 175.900 0.041 0.000 1.186 16 Y CA -1.124 57.004 58.100 0.046 0.000 1.200 16 Y CB 1.261 39.744 38.460 0.038 0.000 1.247 16 Y HN 0.250 nan 8.280 nan 0.000 0.482 17 E N 2.637 122.915 120.200 0.130 0.000 2.352 17 E HA 0.401 4.758 4.350 0.011 0.000 0.280 17 E C -2.510 174.237 176.600 0.246 0.000 0.930 17 E CA -0.846 55.619 56.400 0.108 0.000 0.765 17 E CB 1.804 31.535 29.700 0.052 0.000 1.219 17 E HN 0.640 nan 8.360 nan 0.000 0.434 18 F N 5.157 125.184 119.950 0.128 0.000 2.477 18 F HA 0.661 5.195 4.527 0.012 0.000 0.335 18 F C -1.948 173.888 175.800 0.059 0.000 1.130 18 F CA -0.739 57.292 58.000 0.052 0.000 0.948 18 F CB 0.984 40.042 39.000 0.096 0.000 1.154 18 F HN 0.523 nan 8.300 nan 0.000 0.439 19 W N 9.253 130.432 121.300 -0.201 0.000 3.042 19 W HA 0.566 5.232 4.660 0.010 0.000 0.337 19 W C -1.889 174.470 176.519 -0.267 0.000 1.086 19 W CA -0.873 56.418 57.345 -0.090 0.000 1.236 19 W CB 1.410 30.823 29.460 -0.078 0.000 1.381 19 W HN 0.634 nan 8.180 nan 0.000 0.472 20 K N 3.873 123.525 120.400 -1.246 0.000 2.536 20 K HA 0.577 4.903 4.320 0.011 0.000 0.269 20 K C -0.977 174.797 176.600 -1.375 0.000 0.965 20 K CA -0.837 54.713 56.287 -1.229 0.000 0.860 20 K CB 2.280 34.446 32.500 -0.557 0.000 1.423 20 K HN 0.371 nan 8.250 nan 0.000 0.438 21 D N 0.336 120.151 120.400 -0.974 0.000 2.511 21 D HA 0.139 4.786 4.640 0.011 0.000 0.276 21 D C -0.200 175.944 176.300 -0.260 0.000 1.220 21 D CA -0.547 53.175 54.000 -0.464 0.000 1.077 21 D CB 0.209 40.902 40.800 -0.178 0.000 1.126 21 D HN 0.599 nan 8.370 nan 0.000 0.583 22 S N -1.951 113.671 115.700 -0.130 0.000 2.572 22 S HA 0.514 4.990 4.470 0.011 0.000 0.279 22 S C 0.795 175.352 174.600 -0.072 0.000 1.341 22 S CA -0.132 58.019 58.200 -0.081 0.000 1.043 22 S CB -0.002 63.173 63.200 -0.041 0.000 0.887 22 S HN 1.375 nan 8.310 nan 0.000 0.516 23 G N 0.623 109.392 108.800 -0.051 0.000 2.712 23 G HA2 0.465 4.432 3.960 0.011 0.000 0.686 23 G HA3 0.465 4.432 3.960 0.011 0.000 0.686 23 G C 0.345 175.231 174.900 -0.025 0.000 1.181 23 G CA -0.280 44.799 45.100 -0.036 0.000 0.762 23 G HN 2.467 nan 8.290 nan 0.000 0.641 24 G N -0.105 108.694 108.800 -0.002 0.000 2.645 24 G HA2 0.413 4.380 3.960 0.011 0.000 0.246 24 G HA3 0.413 4.380 3.960 0.011 0.000 0.246 24 G C 0.460 175.394 174.900 0.057 0.000 1.322 24 G CA 1.041 46.158 45.100 0.028 0.000 0.898 24 G HN 2.990 nan 8.290 nan 0.000 0.573 25 S N -1.674 114.091 115.700 0.108 0.000 2.607 25 S HA 0.938 5.414 4.470 0.011 0.000 0.273 25 S C -0.196 174.566 174.600 0.270 0.000 1.148 25 S CA 0.419 58.715 58.200 0.160 0.000 0.833 25 S CB 1.868 65.142 63.200 0.123 0.000 1.130 25 S HN 2.598 nan 8.310 nan 0.000 0.470 26 G N -0.086 108.945 108.800 0.384 0.000 2.696 26 G HA2 0.649 4.616 3.960 0.011 0.000 0.295 26 G HA3 0.649 4.616 3.960 0.011 0.000 0.295 26 G C -1.562 173.729 174.900 0.652 0.000 1.398 26 G CA -0.673 44.775 45.100 0.579 0.000 0.920 26 G HN 0.780 nan 8.290 nan 0.000 0.492 27 T N 1.603 116.513 114.554 0.594 0.000 2.937 27 T HA 0.535 4.892 4.350 0.011 0.000 0.297 27 T C -0.451 174.476 174.700 0.378 0.000 0.991 27 T CA -0.353 62.000 62.100 0.422 0.000 0.990 27 T CB 1.390 70.381 68.868 0.204 0.000 0.991 27 T HN 0.567 nan 8.240 nan 0.000 0.440 28 M N 4.756 124.613 119.600 0.428 0.000 2.243 28 M HA 0.612 5.099 4.480 0.011 0.000 0.324 28 M C -1.664 174.713 176.300 0.128 0.000 1.031 28 M CA -0.833 54.642 55.300 0.293 0.000 0.949 28 M CB 0.810 33.737 32.600 0.545 0.000 1.615 28 M HN 0.560 nan 8.290 nan 0.000 0.430 29 I N 6.157 126.778 120.570 0.085 0.000 2.330 29 I HA 0.285 4.462 4.170 0.011 0.000 0.289 29 I C -0.787 175.320 176.117 -0.016 0.000 1.001 29 I CA -0.639 60.667 61.300 0.011 0.000 1.193 29 I CB 1.453 39.467 38.000 0.024 0.000 1.345 29 I HN 0.643 nan 8.210 nan 0.000 0.461 30 L N 7.145 128.252 121.223 -0.193 0.000 2.325 30 L HA 0.312 4.659 4.340 0.011 0.000 0.284 30 L C 0.056 176.804 176.870 -0.203 0.000 1.089 30 L CA 0.053 54.688 54.840 -0.342 0.000 0.836 30 L CB -0.303 41.188 42.059 -0.947 0.000 1.184 30 L HN 0.659 nan 8.230 nan 0.000 0.444 31 N N 0.063 118.778 118.700 0.025 0.000 2.604 31 N HA 0.300 5.047 4.740 0.011 0.000 0.297 31 N C -0.521 175.103 175.510 0.190 0.000 1.266 31 N CA -0.946 52.171 53.050 0.112 0.000 0.961 31 N CB 0.575 39.092 38.487 0.050 0.000 1.166 31 N HN 0.600 nan 8.380 nan 0.000 0.601 32 H N -0.855 118.314 119.070 0.166 0.000 2.972 32 H HA 0.295 4.857 4.556 0.010 0.000 0.343 32 H C 1.157 176.524 175.328 0.064 0.000 1.054 32 H CA 0.163 56.281 56.048 0.116 0.000 1.412 32 H CB -0.173 29.631 29.762 0.070 0.000 1.385 32 H HN 0.739 nan 8.280 nan 0.000 0.600 33 G N 2.234 111.083 108.800 0.082 0.000 2.583 33 G HA2 -0.357 3.610 3.960 0.011 0.000 0.292 33 G HA3 -0.357 3.610 3.960 0.011 0.000 0.292 33 G C 1.203 175.877 174.900 -0.375 0.000 1.203 33 G CA 0.466 45.559 45.100 -0.013 0.000 0.987 33 G HN 1.414 nan 8.290 nan 0.000 0.554 34 G N 0.480 108.747 108.800 -0.889 0.000 2.985 34 G HA2 0.447 4.414 3.960 0.011 0.000 0.209 34 G HA3 0.447 4.414 3.960 0.011 0.000 0.209 34 G C 0.978 175.692 174.900 -0.311 0.000 1.165 34 G CA 1.848 46.269 45.100 -1.132 0.000 0.776 34 G HN 1.723 nan 8.290 nan 0.000 0.541 35 T N -0.786 113.596 114.554 -0.288 0.000 2.882 35 T HA 0.644 5.001 4.350 0.011 0.000 0.287 35 T C -0.396 174.345 174.700 0.068 0.000 1.014 35 T CA -0.647 61.331 62.100 -0.203 0.000 1.049 35 T CB 1.391 70.022 68.868 -0.396 0.000 1.001 35 T HN 0.694 nan 8.240 nan 0.000 0.525 36 F N -1.403 118.493 119.950 -0.091 0.000 2.769 36 F HA 0.650 5.186 4.527 0.014 0.000 0.313 36 F C -0.985 174.795 175.800 -0.033 0.000 1.146 36 F CA -1.052 56.914 58.000 -0.056 0.000 0.934 36 F CB 0.756 39.740 39.000 -0.027 0.000 1.283 36 F HN 0.848 nan 8.300 nan 0.000 0.443 37 S N 1.400 117.194 115.700 0.157 0.000 2.566 37 S HA 1.001 5.478 4.470 0.011 0.000 0.298 37 S C -0.947 173.706 174.600 0.089 0.000 1.083 37 S CA -0.247 57.979 58.200 0.045 0.000 0.978 37 S CB 1.740 64.953 63.200 0.022 0.000 1.073 37 S HN 1.817 nan 8.310 nan 0.000 0.491 38 A N 1.027 123.821 122.820 -0.042 0.000 2.475 38 A HA 0.831 5.157 4.320 0.011 0.000 0.301 38 A C -1.030 176.495 177.584 -0.098 0.000 1.059 38 A CA -0.693 51.142 52.037 -0.337 0.000 0.710 38 A CB 1.916 20.341 19.000 -0.957 0.000 1.288 38 A HN 0.878 nan 8.150 nan 0.000 0.408 39 Q N 0.515 120.303 119.800 -0.020 0.000 2.309 39 Q HA 0.601 4.948 4.340 0.011 0.000 0.273 39 Q C -2.005 174.227 176.000 0.388 0.000 1.040 39 Q CA -0.531 55.329 55.803 0.095 0.000 0.834 39 Q CB 1.960 30.711 28.738 0.021 0.000 1.345 39 Q HN 0.915 nan 8.270 nan 0.000 0.414 40 W N 2.581 123.955 121.300 0.124 0.000 3.031 40 W HA 0.696 5.361 4.660 0.008 0.000 0.337 40 W C -1.630 174.940 176.519 0.085 0.000 1.187 40 W CA -0.735 56.716 57.345 0.177 0.000 1.166 40 W CB 1.181 30.797 29.460 0.261 0.000 1.437 40 W HN 0.495 nan 8.180 nan 0.000 0.551 41 N N 2.549 121.369 118.700 0.200 0.000 2.503 41 N HA 0.125 4.872 4.740 0.011 0.000 0.287 41 N C -0.670 174.895 175.510 0.092 0.000 1.096 41 N CA -0.365 52.718 53.050 0.056 0.000 0.936 41 N CB 1.010 39.504 38.487 0.012 0.000 1.570 41 N HN 0.787 nan 8.380 nan 0.000 0.504 42 N N 0.680 119.419 118.700 0.066 0.000 2.716 42 N HA -0.165 4.582 4.740 0.011 0.000 0.250 42 N C 0.152 175.683 175.510 0.035 0.000 1.033 42 N CA 1.119 54.191 53.050 0.038 0.000 0.727 42 N CB -1.599 36.893 38.487 0.009 0.000 0.950 42 N HN 0.509 nan 8.380 nan 0.000 0.541 43 V N -2.873 117.089 119.914 0.080 0.000 3.214 43 V HA 0.387 4.513 4.120 0.011 0.000 0.306 43 V C 1.544 177.581 176.094 -0.094 0.000 1.078 43 V CA -0.192 62.112 62.300 0.007 0.000 1.077 43 V CB 1.525 33.362 31.823 0.023 0.000 1.121 43 V HN 0.194 nan 8.190 nan 0.000 0.468 44 N N 1.510 120.129 118.700 -0.135 0.000 2.255 44 N HA 0.052 4.799 4.740 0.011 0.000 0.192 44 N C 0.476 175.858 175.510 -0.214 0.000 1.049 44 N CA 1.179 54.100 53.050 -0.215 0.000 0.886 44 N CB 0.036 38.446 38.487 -0.129 0.000 1.064 44 N HN 0.947 nan 8.380 nan 0.000 0.457 45 N N -0.464 118.189 118.700 -0.078 0.000 2.295 45 N HA 0.406 5.153 4.740 0.011 0.000 0.293 45 N C -1.959 173.463 175.510 -0.147 0.000 1.040 45 N CA -0.457 52.628 53.050 0.058 0.000 0.840 45 N CB 1.546 40.243 38.487 0.349 0.000 1.468 45 N HN 0.194 nan 8.380 nan 0.000 0.478 46 I N 3.184 123.629 120.570 -0.208 0.000 2.686 46 I HA 0.468 4.645 4.170 0.011 0.000 0.295 46 I C -1.906 173.910 176.117 -0.500 0.000 1.114 46 I CA -0.692 60.319 61.300 -0.482 0.000 1.038 46 I CB 1.640 39.241 38.000 -0.665 0.000 1.238 46 I HN 0.405 nan 8.210 nan 0.000 0.420 47 L N 7.272 128.158 121.223 -0.561 0.000 2.408 47 L HA 0.580 4.926 4.340 0.011 0.000 0.268 47 L C -1.361 175.080 176.870 -0.715 0.000 0.986 47 L CA -0.102 54.456 54.840 -0.470 0.000 0.820 47 L CB 1.870 43.785 42.059 -0.241 0.000 1.303 47 L HN 0.331 nan 8.230 nan 0.000 0.411 48 F N 2.616 122.432 119.950 -0.224 0.000 2.507 48 F HA 0.835 5.369 4.527 0.011 0.000 0.325 48 F C 0.114 175.746 175.800 -0.279 0.000 1.116 48 F CA -0.696 57.164 58.000 -0.233 0.000 0.930 48 F CB 1.713 40.648 39.000 -0.107 0.000 1.146 48 F HN 0.417 nan 8.300 nan 0.000 0.447 49 R N 1.422 121.780 120.500 -0.237 0.000 2.692 49 R HA 0.660 5.006 4.340 0.011 0.000 0.269 49 R C -2.087 174.114 176.300 -0.166 0.000 1.030 49 R CA -1.163 54.835 56.100 -0.171 0.000 0.882 49 R CB 2.353 32.659 30.300 0.011 0.000 1.250 49 R HN 0.669 nan 8.270 nan 0.000 0.465 50 K N 0.535 120.983 120.400 0.079 0.000 2.565 50 K HA 0.550 4.876 4.320 0.011 0.000 0.249 50 K C -1.085 175.740 176.600 0.374 0.000 0.958 50 K CA -0.400 56.028 56.287 0.235 0.000 0.806 50 K CB 2.311 34.977 32.500 0.277 0.000 1.194 50 K HN 0.912 nan 8.250 nan 0.000 0.434 51 G N 1.854 110.864 108.800 0.351 0.000 2.791 51 G HA2 0.294 4.261 3.960 0.011 0.000 0.158 51 G HA3 0.294 4.261 3.960 0.011 0.000 0.158 51 G C -1.727 173.178 174.900 0.010 0.000 1.193 51 G CA -0.317 44.946 45.100 0.272 0.000 1.032 51 G HN 0.275 nan 8.290 nan 0.000 0.557 52 K N 0.885 121.220 120.400 -0.109 0.000 2.397 52 K HA 0.616 4.943 4.320 0.011 0.000 0.253 52 K C -0.890 175.405 176.600 -0.508 0.000 0.932 52 K CA -0.529 55.524 56.287 -0.391 0.000 0.795 52 K CB 1.549 33.689 32.500 -0.601 0.000 1.159 52 K HN 0.326 nan 8.250 nan 0.000 0.424 53 K N 3.482 123.569 120.400 -0.521 0.000 2.159 53 K HA 0.439 4.766 4.320 0.011 0.000 0.266 53 K C -0.787 175.432 176.600 -0.634 0.000 0.975 53 K CA -0.629 55.343 56.287 -0.524 0.000 0.865 53 K CB 0.826 33.057 32.500 -0.449 0.000 1.087 53 K HN 0.378 nan 8.250 nan 0.000 0.446 54 F N 0.844 120.645 119.950 -0.248 0.000 2.557 54 F HA 0.184 4.717 4.527 0.010 0.000 0.336 54 F C 1.429 177.129 175.800 -0.167 0.000 1.058 54 F CA -0.967 56.944 58.000 -0.148 0.000 0.988 54 F CB 0.702 39.664 39.000 -0.063 0.000 1.275 54 F HN 0.526 nan 8.300 nan 0.000 0.488 55 N N 0.105 118.877 118.700 0.119 0.000 2.313 55 N HA -0.023 4.724 4.740 0.011 0.000 0.207 55 N C -0.403 175.141 175.510 0.056 0.000 1.141 55 N CA 0.160 53.235 53.050 0.041 0.000 0.830 55 N CB -0.655 37.848 38.487 0.026 0.000 1.008 55 N HN 0.773 nan 8.380 nan 0.000 0.481 56 E N -1.866 118.388 120.200 0.090 0.000 2.637 56 E HA -0.209 4.147 4.350 0.011 0.000 0.265 56 E C -0.312 176.308 176.600 0.033 0.000 1.073 56 E CA 1.118 57.564 56.400 0.077 0.000 0.778 56 E CB -2.088 27.665 29.700 0.089 0.000 1.362 56 E HN 0.772 nan 8.360 nan 0.000 0.413 57 T N -3.955 110.611 114.554 0.020 0.000 3.003 57 T HA 0.158 4.515 4.350 0.011 0.000 0.261 57 T C 0.508 175.194 174.700 -0.023 0.000 1.003 57 T CA -0.189 61.911 62.100 0.000 0.000 0.917 57 T CB 0.512 69.383 68.868 0.006 0.000 1.084 57 T HN 0.104 nan 8.240 nan 0.000 0.522 58 Q N 2.107 121.880 119.800 -0.046 0.000 2.394 58 Q HA 0.524 4.871 4.340 0.011 0.000 0.273 58 Q C -0.463 175.464 176.000 -0.122 0.000 1.089 58 Q CA -0.913 54.840 55.803 -0.083 0.000 0.812 58 Q CB 2.244 30.925 28.738 -0.094 0.000 1.353 58 Q HN 0.452 nan 8.270 nan 0.000 0.438 59 T N -2.403 112.074 114.554 -0.128 0.000 2.766 59 T HA 0.001 4.358 4.350 0.011 0.000 0.295 59 T C 1.035 175.621 174.700 -0.189 0.000 1.024 59 T CA 0.179 62.180 62.100 -0.164 0.000 1.018 59 T CB 0.381 69.126 68.868 -0.206 0.000 1.002 59 T HN 0.866 nan 8.240 nan 0.000 0.532 60 H N 0.175 119.144 119.070 -0.169 0.000 2.421 60 H HA -0.053 4.510 4.556 0.012 0.000 0.298 60 H C 1.953 177.251 175.328 -0.052 0.000 1.087 60 H CA 1.629 57.601 56.048 -0.126 0.000 1.330 60 H CB -0.573 29.143 29.762 -0.076 0.000 1.388 60 H HN 0.599 nan 8.280 nan 0.000 0.526 61 Q N 0.734 120.200 119.800 -0.557 0.000 2.084 61 Q HA -0.139 4.207 4.340 0.011 0.000 0.202 61 Q C 2.424 178.346 176.000 -0.131 0.000 0.978 61 Q CA 1.965 57.596 55.803 -0.288 0.000 0.844 61 Q CB -0.132 28.412 28.738 -0.325 0.000 0.898 61 Q HN 0.688 nan 8.270 nan 0.000 0.426 62 Q N -0.413 119.305 119.800 -0.137 0.000 2.084 62 Q HA -0.115 4.232 4.340 0.011 0.000 0.202 62 Q C 2.160 178.125 176.000 -0.060 0.000 0.978 62 Q CA 1.417 57.169 55.803 -0.086 0.000 0.844 62 Q CB -0.067 28.617 28.738 -0.089 0.000 0.898 62 Q HN 0.228 nan 8.270 nan 0.000 0.426 63 V N -0.204 119.660 119.914 -0.084 0.000 2.287 63 V HA -0.137 3.990 4.120 0.011 0.000 0.248 63 V C 1.173 177.274 176.094 0.012 0.000 1.053 63 V CA 1.720 63.985 62.300 -0.059 0.000 1.027 63 V CB -0.829 30.874 31.823 -0.200 0.000 0.646 63 V HN 0.665 nan 8.190 nan 0.000 0.447 64 G N -0.699 108.115 108.800 0.022 0.000 2.373 64 G HA2 -0.139 3.827 3.960 0.011 0.000 0.634 64 G HA3 -0.139 3.827 3.960 0.011 0.000 0.634 64 G C -0.667 174.278 174.900 0.075 0.000 1.267 64 G CA -0.199 44.926 45.100 0.042 0.000 1.008 64 G HN 0.483 nan 8.290 nan 0.000 0.497 65 N N -0.035 118.697 118.700 0.055 0.000 2.468 65 N HA 0.484 5.231 4.740 0.011 0.000 0.265 65 N C 0.265 175.801 175.510 0.044 0.000 1.199 65 N CA 0.622 53.696 53.050 0.040 0.000 0.928 65 N CB 0.077 38.575 38.487 0.018 0.000 1.059 65 N HN 0.527 nan 8.380 nan 0.000 0.467 66 M N 1.989 121.600 119.600 0.018 0.000 2.243 66 M HA 0.303 4.790 4.480 0.011 0.000 0.324 66 M C -0.706 175.580 176.300 -0.024 0.000 1.031 66 M CA -0.560 54.758 55.300 0.030 0.000 0.949 66 M CB 1.825 34.463 32.600 0.064 0.000 1.615 66 M HN 0.418 nan 8.290 nan 0.000 0.430 67 S N 3.836 119.551 115.700 0.025 0.000 2.575 67 S HA 0.749 5.226 4.470 0.011 0.000 0.278 67 S C -1.360 173.286 174.600 0.077 0.000 1.139 67 S CA -0.624 57.593 58.200 0.027 0.000 0.954 67 S CB 1.085 64.301 63.200 0.027 0.000 1.054 67 S HN 0.661 nan 8.310 nan 0.000 0.483 68 I N 4.590 125.216 120.570 0.093 0.000 2.436 68 I HA 0.404 4.580 4.170 0.011 0.000 0.289 68 I C -0.168 176.065 176.117 0.194 0.000 1.010 68 I CA -0.654 60.733 61.300 0.146 0.000 1.098 68 I CB 1.775 39.859 38.000 0.140 0.000 1.266 68 I HN 0.570 nan 8.210 nan 0.000 0.434 69 N N 7.276 126.081 118.700 0.175 0.000 2.419 69 N HA 0.348 5.095 4.740 0.011 0.000 0.277 69 N C -1.617 173.991 175.510 0.163 0.000 1.006 69 N CA -0.165 52.969 53.050 0.140 0.000 0.923 69 N CB 1.504 40.037 38.487 0.077 0.000 1.140 69 N HN 0.532 nan 8.380 nan 0.000 0.488 70 Y N 0.481 120.767 120.300 -0.023 0.000 2.644 70 Y HA 0.800 5.363 4.550 0.022 0.000 0.338 70 Y C -0.878 174.923 175.900 -0.165 0.000 1.119 70 Y CA -1.169 56.870 58.100 -0.103 0.000 1.060 70 Y CB 1.072 39.478 38.460 -0.090 0.000 1.294 70 Y HN 0.423 nan 8.280 nan 0.000 0.472 71 G N 0.284 108.809 108.800 -0.457 0.000 2.760 71 G HA2 0.767 4.734 3.960 0.011 0.000 0.296 71 G HA3 0.767 4.734 3.960 0.011 0.000 0.296 71 G C -2.150 172.155 174.900 -0.992 0.000 1.427 71 G CA -0.407 44.231 45.100 -0.770 0.000 1.109 71 G HN 1.326 nan 8.290 nan 0.000 0.553 72 A N 1.649 124.226 122.820 -0.405 0.000 2.520 72 A HA 0.740 5.066 4.320 0.011 0.000 0.298 72 A C -1.003 176.724 177.584 0.239 0.000 1.051 72 A CA -0.847 51.110 52.037 -0.134 0.000 0.690 72 A CB 2.013 21.008 19.000 -0.008 0.000 1.281 72 A HN 0.676 nan 8.150 nan 0.000 0.402 73 N N 1.412 120.306 118.700 0.324 0.000 2.469 73 N HA 0.369 5.116 4.740 0.011 0.000 0.239 73 N C -1.702 173.975 175.510 0.279 0.000 1.053 73 N CA -0.220 52.998 53.050 0.279 0.000 0.937 73 N CB 0.059 38.670 38.487 0.208 0.000 1.163 73 N HN 0.460 nan 8.380 nan 0.000 0.509 74 F N 2.926 122.940 119.950 0.106 0.000 2.388 74 F HA 0.385 4.918 4.527 0.010 0.000 0.358 74 F C -0.344 175.515 175.800 0.098 0.000 1.122 74 F CA -0.620 57.453 58.000 0.122 0.000 1.056 74 F CB 1.051 40.136 39.000 0.141 0.000 1.155 74 F HN 0.392 nan 8.300 nan 0.000 0.461 75 Q N 8.328 128.013 119.800 -0.192 0.000 2.965 75 Q HA 0.285 4.631 4.340 0.011 0.000 0.288 75 Q C -2.551 173.233 176.000 -0.359 0.000 0.974 75 Q CA -2.012 53.633 55.803 -0.263 0.000 0.849 75 Q CB 1.353 30.004 28.738 -0.145 0.000 1.280 75 Q HN 0.392 nan 8.270 nan 0.000 0.441 76 P HA 0.152 nan 4.420 nan 0.000 0.282 76 P C -0.648 176.551 177.300 -0.169 0.000 1.249 76 P CA -0.499 62.452 63.100 -0.248 0.000 0.806 76 P CB 0.936 32.499 31.700 -0.227 0.000 0.984 77 N N 1.287 119.913 118.700 -0.122 0.000 2.976 77 N HA 0.453 5.200 4.740 0.011 0.000 0.255 77 N C 0.637 176.156 175.510 0.016 0.000 1.312 77 N CA 0.141 53.144 53.050 -0.079 0.000 0.897 77 N CB 0.798 39.208 38.487 -0.129 0.000 1.184 77 N HN 0.796 nan 8.380 nan 0.000 0.497 78 G N 1.231 110.072 108.800 0.069 0.000 2.337 78 G HA2 -0.230 3.736 3.960 0.011 0.000 0.197 78 G HA3 -0.230 3.736 3.960 0.011 0.000 0.197 78 G C -0.814 174.212 174.900 0.209 0.000 1.238 78 G CA -0.929 44.248 45.100 0.127 0.000 1.119 78 G HN 0.403 nan 8.290 nan 0.000 0.514 79 N N 1.757 120.593 118.700 0.226 0.000 2.452 79 N HA 0.615 5.362 4.740 0.011 0.000 0.266 79 N C 0.100 175.752 175.510 0.236 0.000 1.175 79 N CA 1.121 54.329 53.050 0.264 0.000 0.945 79 N CB 0.655 39.276 38.487 0.222 0.000 1.063 79 N HN 1.660 nan 8.380 nan 0.000 0.472 80 A N 3.204 126.183 122.820 0.265 0.000 2.608 80 A HA 0.575 4.902 4.320 0.011 0.000 0.292 80 A C -2.053 175.819 177.584 0.481 0.000 1.066 80 A CA -0.640 51.539 52.037 0.235 0.000 0.676 80 A CB 0.843 20.136 19.000 0.488 0.000 1.277 80 A HN 0.456 nan 8.150 nan 0.000 0.413 81 Y N -0.313 120.294 120.300 0.511 0.000 2.462 81 Y HA 0.697 5.253 4.550 0.010 0.000 0.346 81 Y C -0.432 175.522 175.900 0.091 0.000 0.976 81 Y CA -1.510 56.825 58.100 0.392 0.000 1.044 81 Y CB 1.936 40.590 38.460 0.323 0.000 1.230 81 Y HN 0.629 nan 8.280 nan 0.000 0.455 82 L N 5.078 126.242 121.223 -0.100 0.000 2.298 82 L HA 0.838 5.184 4.340 0.011 0.000 0.284 82 L C -0.512 176.313 176.870 -0.074 0.000 1.013 82 L CA -0.540 54.074 54.840 -0.377 0.000 0.824 82 L CB 0.081 41.581 42.059 -0.932 0.000 1.221 82 L HN 0.899 nan 8.230 nan 0.000 0.418 83 C N 1.971 121.262 119.300 -0.014 0.000 3.314 83 C HA 0.780 5.247 4.460 0.011 0.000 0.344 83 C C -0.595 174.398 174.990 0.007 0.000 1.461 83 C CA -1.056 57.992 59.018 0.050 0.000 1.249 83 C CB 1.131 29.032 27.740 0.269 0.000 1.632 83 C HN 0.511 nan 8.230 nan 0.000 0.452 84 V N 1.700 121.639 119.914 0.043 0.000 2.427 84 V HA 0.622 4.749 4.120 0.011 0.000 0.286 84 V C -0.654 175.534 176.094 0.157 0.000 1.034 84 V CA 0.062 62.411 62.300 0.082 0.000 0.893 84 V CB 1.133 32.989 31.823 0.055 0.000 0.982 84 V HN 0.925 nan 8.190 nan 0.000 0.452 85 Y N 3.290 123.528 120.300 -0.103 0.000 2.581 85 Y HA 0.883 5.439 4.550 0.010 0.000 0.345 85 Y C 0.048 175.584 175.900 -0.606 0.000 1.036 85 Y CA 0.065 57.887 58.100 -0.464 0.000 1.042 85 Y CB 2.296 40.473 38.460 -0.472 0.000 1.289 85 Y HN 0.830 nan 8.280 nan 0.000 0.471 86 G N 1.038 108.779 108.800 -1.765 0.000 2.348 86 G HA2 0.375 4.342 3.960 0.011 0.000 0.296 86 G HA3 0.375 4.342 3.960 0.011 0.000 0.296 86 G C -2.575 171.386 174.900 -1.565 0.000 1.258 86 G CA -0.888 43.468 45.100 -1.240 0.000 0.868 86 G HN 0.620 nan 8.290 nan 0.000 0.488 87 W N -0.384 120.609 121.300 -0.510 0.000 3.083 87 W HA 0.672 5.340 4.660 0.013 0.000 0.333 87 W C 0.194 176.713 176.519 -0.001 0.000 1.217 87 W CA -0.132 57.022 57.345 -0.319 0.000 1.170 87 W CB 2.109 31.316 29.460 -0.421 0.000 1.437 87 W HN 0.784 nan 8.180 nan 0.000 0.557 88 T N -1.111 113.537 114.554 0.158 0.000 2.942 88 T HA 0.845 5.201 4.350 0.011 0.000 0.289 88 T C -0.822 173.905 174.700 0.046 0.000 1.044 88 T CA -0.852 61.301 62.100 0.089 0.000 1.023 88 T CB 1.404 70.263 68.868 -0.014 0.000 1.123 88 T HN 0.846 nan 8.240 nan 0.000 0.512 89 V N -1.449 118.480 119.914 0.025 0.000 2.823 89 V HA 0.732 4.859 4.120 0.011 0.000 0.312 89 V C -0.455 175.633 176.094 -0.010 0.000 1.072 89 V CA -0.847 61.444 62.300 -0.015 0.000 0.937 89 V CB 1.072 32.881 31.823 -0.024 0.000 1.013 89 V HN 1.153 nan 8.190 nan 0.000 0.430 90 D N 2.231 122.621 120.400 -0.017 0.000 2.812 90 D HA -0.102 4.545 4.640 0.011 0.000 0.237 90 D C -2.171 174.128 176.300 -0.001 0.000 1.162 90 D CA 0.919 54.914 54.000 -0.008 0.000 0.740 90 D CB -0.283 40.512 40.800 -0.008 0.000 1.000 90 D HN 0.806 nan 8.370 nan 0.000 0.416 91 P HA 0.299 nan 4.420 nan 0.000 0.284 91 P C -0.205 177.086 177.300 -0.016 0.000 1.258 91 P CA -0.998 62.104 63.100 0.003 0.000 0.824 91 P CB 1.037 32.751 31.700 0.023 0.000 1.038 92 L N 3.279 124.494 121.223 -0.013 0.000 2.530 92 L HA 0.157 4.504 4.340 0.011 0.000 0.273 92 L C -0.718 176.138 176.870 -0.022 0.000 1.141 92 L CA 0.475 55.304 54.840 -0.020 0.000 0.905 92 L CB -0.446 41.596 42.059 -0.029 0.000 1.202 92 L HN 0.076 nan 8.230 nan 0.000 0.473 93 V N 5.125 124.976 119.914 -0.105 0.000 2.760 93 V HA 0.438 4.564 4.120 0.011 0.000 0.309 93 V C -0.394 175.355 176.094 -0.577 0.000 1.077 93 V CA -0.869 61.222 62.300 -0.348 0.000 0.910 93 V CB 1.951 33.429 31.823 -0.575 0.000 1.008 93 V HN 0.713 nan 8.190 nan 0.000 0.424 94 E N 3.363 123.003 120.200 -0.933 0.000 2.179 94 E HA 0.612 4.969 4.350 0.011 0.000 0.275 94 E C -1.851 174.080 176.600 -1.114 0.000 0.945 94 E CA -0.502 54.881 56.400 -1.695 0.000 0.792 94 E CB 1.824 30.378 29.700 -1.910 0.000 1.125 94 E HN 0.699 nan 8.360 nan 0.000 0.397 95 Y N 1.729 121.315 120.300 -1.189 0.000 2.576 95 Y HA 0.630 5.186 4.550 0.009 0.000 0.346 95 Y C -1.939 173.508 175.900 -0.754 0.000 1.018 95 Y CA -1.171 56.468 58.100 -0.770 0.000 1.050 95 Y CB 1.013 39.300 38.460 -0.289 0.000 1.280 95 Y HN 0.346 nan 8.280 nan 0.000 0.474 96 Y N 1.922 122.113 120.300 -0.183 0.000 2.492 96 Y HA 0.665 5.221 4.550 0.009 0.000 0.346 96 Y C -0.983 175.053 175.900 0.226 0.000 0.997 96 Y CA -1.227 56.831 58.100 -0.071 0.000 1.025 96 Y CB 2.424 40.616 38.460 -0.446 0.000 1.263 96 Y HN 0.600 nan 8.280 nan 0.000 0.454 97 I N 3.895 124.669 120.570 0.339 0.000 2.495 97 I HA 0.315 4.491 4.170 0.011 0.000 0.277 97 I C -1.147 175.099 176.117 0.215 0.000 1.045 97 I CA -0.638 60.743 61.300 0.135 0.000 1.135 97 I CB 1.063 38.905 38.000 -0.263 0.000 1.241 97 I HN 0.249 nan 8.210 nan 0.000 0.469 98 V N 5.425 125.542 119.914 0.339 0.000 2.385 98 V HA 0.170 4.297 4.120 0.011 0.000 0.269 98 V C 0.317 176.655 176.094 0.407 0.000 1.043 98 V CA -0.038 62.462 62.300 0.335 0.000 0.906 98 V CB 1.272 33.256 31.823 0.268 0.000 0.995 98 V HN 0.608 nan 8.190 nan 0.000 0.467 99 D N 1.839 122.424 120.400 0.309 0.000 2.338 99 D HA 0.155 4.802 4.640 0.011 0.000 0.208 99 D C 0.824 177.252 176.300 0.214 0.000 0.997 99 D CA 0.821 54.993 54.000 0.287 0.000 0.880 99 D CB 0.843 41.801 40.800 0.264 0.000 0.980 99 D HN 0.542 nan 8.370 nan 0.000 0.509 100 S N -1.322 114.491 115.700 0.189 0.000 2.596 100 S HA 0.651 5.128 4.470 0.011 0.000 0.270 100 S C -1.995 172.843 174.600 0.396 0.000 1.155 100 S CA -0.938 57.291 58.200 0.047 0.000 0.827 100 S CB 0.692 63.869 63.200 -0.039 0.000 1.130 100 S HN 0.185 nan 8.310 nan 0.000 0.467 101 W N 0.588 122.162 121.300 0.456 0.000 2.961 101 W HA 0.817 5.485 4.660 0.014 0.000 0.368 101 W C 0.166 177.011 176.519 0.544 0.000 1.213 101 W CA -0.453 57.244 57.345 0.586 0.000 1.173 101 W CB 0.008 29.718 29.460 0.417 0.000 1.487 101 W HN 0.805 nan 8.180 nan 0.000 0.585 102 G N 0.354 109.556 108.800 0.670 0.000 3.348 102 G HA2 0.044 4.010 3.960 0.011 0.000 0.180 102 G HA3 0.044 4.010 3.960 0.011 0.000 0.180 102 G C 0.679 175.829 174.900 0.417 0.000 1.915 102 G CA 0.283 45.597 45.100 0.357 0.000 0.937 102 G HN 0.758 nan 8.290 nan 0.000 0.564 103 N N -0.977 117.949 118.700 0.376 0.000 2.467 103 N HA -0.005 4.742 4.740 0.011 0.000 0.184 103 N C -0.275 175.531 175.510 0.494 0.000 1.106 103 N CA 0.237 53.500 53.050 0.354 0.000 0.892 103 N CB 0.433 39.065 38.487 0.243 0.000 0.969 103 N HN 0.381 nan 8.380 nan 0.000 0.454 104 W N 1.694 123.199 121.300 0.342 0.000 2.715 104 W HA 0.420 5.089 4.660 0.014 0.000 0.331 104 W C -0.773 175.746 176.519 -0.001 0.000 1.031 104 W CA -1.044 56.406 57.345 0.175 0.000 1.237 104 W CB 1.160 30.685 29.460 0.109 0.000 1.378 104 W HN -0.240 nan 8.180 nan 0.000 0.454 105 R N 7.624 127.645 120.500 -0.798 0.000 2.248 105 R HA 0.298 4.645 4.340 0.011 0.000 0.328 105 R C -2.034 173.265 176.300 -1.667 0.000 1.067 105 R CA -1.235 53.937 56.100 -1.547 0.000 0.924 105 R CB 0.709 30.191 30.300 -1.363 0.000 1.013 105 R HN 0.206 nan 8.270 nan 0.000 0.454 106 P HA 0.167 nan 4.420 nan 0.000 0.276 106 P C -2.532 173.805 177.300 -1.605 0.000 1.261 106 P CA -1.327 60.810 63.100 -1.604 0.000 0.800 106 P CB 1.145 32.092 31.700 -1.255 0.000 1.066 107 P HA 0.164 nan 4.420 nan 0.000 0.290 107 P C 0.553 177.362 177.300 -0.818 0.000 1.447 107 P CA 0.130 62.302 63.100 -1.545 0.000 1.127 107 P CB 0.163 30.446 31.700 -2.363 0.000 1.555 108 G N -0.181 108.138 108.800 -0.801 0.000 2.132 108 G HA2 -0.033 3.934 3.960 0.011 0.000 0.228 108 G HA3 -0.033 3.934 3.960 0.011 0.000 0.228 108 G C 0.198 174.952 174.900 -0.244 0.000 1.000 108 G CA -0.085 44.837 45.100 -0.297 0.000 0.693 108 G HN 0.740 nan 8.290 nan 0.000 0.515 109 A N -0.948 121.654 122.820 -0.363 0.000 2.387 109 A HA 0.930 5.257 4.320 0.011 0.000 0.298 109 A C 0.349 177.955 177.584 0.037 0.000 1.165 109 A CA 0.271 52.228 52.037 -0.133 0.000 0.814 109 A CB 0.978 19.916 19.000 -0.103 0.000 1.357 109 A HN 0.741 nan 8.150 nan 0.000 0.443 110 T N 3.310 117.911 114.554 0.079 0.000 2.814 110 T HA 0.465 4.822 4.350 0.011 0.000 0.297 110 T C -2.338 172.416 174.700 0.090 0.000 0.956 110 T CA -0.408 61.742 62.100 0.083 0.000 1.123 110 T CB 0.346 69.228 68.868 0.023 0.000 0.902 110 T HN 0.470 nan 8.240 nan 0.000 0.528 111 P HA 0.214 nan 4.420 nan 0.000 0.269 111 P C 0.252 177.419 177.300 -0.221 0.000 1.209 111 P CA -0.291 62.569 63.100 -0.401 0.000 0.776 111 P CB 0.893 32.322 31.700 -0.452 0.000 0.876 112 K N 0.528 120.781 120.400 -0.246 0.000 2.354 112 K HA 0.355 4.682 4.320 0.011 0.000 0.194 112 K C 1.008 177.543 176.600 -0.109 0.000 1.038 112 K CA 0.261 56.469 56.287 -0.131 0.000 1.052 112 K CB 0.449 32.886 32.500 -0.104 0.000 0.861 112 K HN 0.730 nan 8.250 nan 0.000 0.535 113 G N 0.427 109.144 108.800 -0.139 0.000 2.323 113 G HA2 0.178 4.145 3.960 0.011 0.000 0.291 113 G HA3 0.178 4.145 3.960 0.011 0.000 0.291 113 G C -1.457 173.398 174.900 -0.076 0.000 1.278 113 G CA -0.579 44.474 45.100 -0.078 0.000 0.860 113 G HN -0.006 nan 8.290 nan 0.000 0.504 114 T N -2.115 112.428 114.554 -0.020 0.000 2.900 114 T HA 0.728 5.085 4.350 0.011 0.000 0.303 114 T C -1.005 173.720 174.700 0.040 0.000 1.142 114 T CA -0.581 61.531 62.100 0.020 0.000 1.007 114 T CB 2.017 70.894 68.868 0.016 0.000 1.156 114 T HN 1.412 nan 8.240 nan 0.000 0.490 115 I N 2.459 123.079 120.570 0.085 0.000 2.498 115 I HA 0.593 4.769 4.170 0.011 0.000 0.290 115 I C -0.535 175.632 176.117 0.084 0.000 1.032 115 I CA -0.693 60.621 61.300 0.025 0.000 1.073 115 I CB 2.069 40.012 38.000 -0.095 0.000 1.251 115 I HN 1.043 nan 8.210 nan 0.000 0.426 116 T N 4.837 119.408 114.554 0.027 0.000 2.749 116 T HA 0.695 5.052 4.350 0.011 0.000 0.287 116 T C -0.663 174.038 174.700 0.002 0.000 0.970 116 T CA -0.637 61.499 62.100 0.060 0.000 0.980 116 T CB 1.368 70.259 68.868 0.038 0.000 0.924 116 T HN 0.516 nan 8.240 nan 0.000 0.456 117 V N 2.332 122.283 119.914 0.063 0.000 3.167 117 V HA 0.363 4.490 4.120 0.011 0.000 0.293 117 V C -1.273 174.895 176.094 0.123 0.000 1.379 117 V CA -0.678 61.618 62.300 -0.008 0.000 1.019 117 V CB 2.006 33.690 31.823 -0.233 0.000 1.115 117 V HN 1.034 nan 8.190 nan 0.000 0.442 118 D N 3.648 124.093 120.400 0.074 0.000 2.751 118 D HA -0.182 4.464 4.640 0.011 0.000 0.233 118 D C 1.076 177.455 176.300 0.131 0.000 1.149 118 D CA 2.051 56.120 54.000 0.114 0.000 0.682 118 D CB -1.211 39.693 40.800 0.173 0.000 1.068 118 D HN 1.944 nan 8.370 nan 0.000 0.429 119 G N -1.518 107.340 108.800 0.095 0.000 2.168 119 G HA2 -0.166 3.801 3.960 0.011 0.000 0.263 119 G HA3 -0.166 3.801 3.960 0.011 0.000 0.263 119 G C 0.611 175.561 174.900 0.083 0.000 0.977 119 G CA 0.793 45.938 45.100 0.075 0.000 0.659 119 G HN 0.964 nan 8.290 nan 0.000 0.533 120 G N -1.958 106.923 108.800 0.135 0.000 2.788 120 G HA2 0.740 4.707 3.960 0.011 0.000 0.293 120 G HA3 0.740 4.707 3.960 0.011 0.000 0.293 120 G C -0.798 174.164 174.900 0.104 0.000 1.305 120 G CA 0.278 45.418 45.100 0.066 0.000 1.005 120 G HN 0.667 nan 8.290 nan 0.000 0.496 121 T N 0.524 115.074 114.554 -0.007 0.000 2.840 121 T HA 0.512 4.868 4.350 0.011 0.000 0.287 121 T C -1.560 173.146 174.700 0.011 0.000 0.991 121 T CA -0.033 62.109 62.100 0.070 0.000 0.964 121 T CB 0.783 69.674 68.868 0.038 0.000 0.954 121 T HN 0.309 nan 8.240 nan 0.000 0.438 122 Y N 1.179 121.545 120.300 0.110 0.000 2.393 122 Y HA 0.401 4.956 4.550 0.009 0.000 0.341 122 Y C 0.517 176.469 175.900 0.087 0.000 0.988 122 Y CA -1.242 56.949 58.100 0.152 0.000 1.078 122 Y CB 1.135 39.756 38.460 0.268 0.000 1.203 122 Y HN 0.510 nan 8.280 nan 0.000 0.453 123 D N 3.252 123.765 120.400 0.188 0.000 2.255 123 D HA 0.351 4.998 4.640 0.011 0.000 0.249 123 D C -0.380 175.857 176.300 -0.105 0.000 1.078 123 D CA 0.100 54.065 54.000 -0.059 0.000 0.896 123 D CB 1.669 42.373 40.800 -0.159 0.000 1.194 123 D HN 0.414 nan 8.370 nan 0.000 0.429 124 I N 2.354 122.757 120.570 -0.279 0.000 2.377 124 I HA 0.278 4.454 4.170 0.011 0.000 0.293 124 I C -0.733 175.121 176.117 -0.438 0.000 0.987 124 I CA -0.626 60.606 61.300 -0.113 0.000 1.185 124 I CB 0.801 38.854 38.000 0.088 0.000 1.341 124 I HN 0.227 nan 8.210 nan 0.000 0.455 125 Y N 3.165 123.497 120.300 0.053 0.000 2.609 125 Y HA 0.533 5.089 4.550 0.009 0.000 0.342 125 Y C -0.405 175.540 175.900 0.074 0.000 1.058 125 Y CA -1.015 57.083 58.100 -0.004 0.000 1.055 125 Y CB 1.717 40.085 38.460 -0.154 0.000 1.292 125 Y HN 0.422 nan 8.280 nan 0.000 0.476 126 E N 1.136 121.474 120.200 0.230 0.000 2.260 126 E HA 0.585 4.942 4.350 0.011 0.000 0.266 126 E C -1.432 175.299 176.600 0.218 0.000 0.887 126 E CA -0.585 55.948 56.400 0.221 0.000 0.777 126 E CB 1.471 31.211 29.700 0.066 0.000 1.205 126 E HN 0.761 nan 8.360 nan 0.000 0.414 127 T N 0.960 115.684 114.554 0.284 0.000 2.888 127 T HA 0.665 5.021 4.350 0.011 0.000 0.288 127 T C -1.030 173.738 174.700 0.113 0.000 1.063 127 T CA -0.919 61.287 62.100 0.178 0.000 1.010 127 T CB 1.424 70.414 68.868 0.204 0.000 1.214 127 T HN 0.298 nan 8.240 nan 0.000 0.533 128 L N 0.488 121.728 121.223 0.028 0.000 2.386 128 L HA 0.696 5.043 4.340 0.011 0.000 0.271 128 L C -0.879 175.891 176.870 -0.166 0.000 0.993 128 L CA -0.718 54.081 54.840 -0.068 0.000 0.819 128 L CB 1.816 43.847 42.059 -0.047 0.000 1.294 128 L HN 0.620 nan 8.230 nan 0.000 0.414 129 R N 4.145 124.404 120.500 -0.401 0.000 2.338 129 R HA 0.606 4.953 4.340 0.011 0.000 0.317 129 R C -1.403 174.632 176.300 -0.443 0.000 0.968 129 R CA -0.713 55.071 56.100 -0.527 0.000 0.849 129 R CB 1.834 31.501 30.300 -1.055 0.000 1.128 129 R HN 0.480 nan 8.270 nan 0.000 0.448 130 V N 4.776 124.560 119.914 -0.218 0.000 2.357 130 V HA 0.135 4.262 4.120 0.011 0.000 0.284 130 V C 0.080 176.141 176.094 -0.054 0.000 1.018 130 V CA -0.901 61.330 62.300 -0.115 0.000 0.841 130 V CB 1.116 32.901 31.823 -0.063 0.000 0.991 130 V HN 0.785 nan 8.190 nan 0.000 0.437 131 N N 3.801 122.492 118.700 -0.015 0.000 2.714 131 N HA -0.161 4.585 4.740 0.011 0.000 0.253 131 N C -0.027 175.523 175.510 0.067 0.000 1.024 131 N CA 0.835 53.907 53.050 0.037 0.000 0.726 131 N CB -0.482 38.023 38.487 0.030 0.000 0.908 131 N HN 0.733 nan 8.380 nan 0.000 0.542 132 Q N -0.761 119.103 119.800 0.107 0.000 2.378 132 Q HA 0.571 4.917 4.340 0.011 0.000 0.276 132 Q C -2.306 173.847 176.000 0.256 0.000 1.083 132 Q CA -1.630 54.275 55.803 0.169 0.000 0.856 132 Q CB 1.102 29.928 28.738 0.147 0.000 1.383 132 Q HN 0.036 nan 8.270 nan 0.000 0.458 133 P HA 0.029 nan 4.420 nan 0.000 0.267 133 P C -0.573 176.742 177.300 0.024 0.000 1.200 133 P CA 0.298 63.460 63.100 0.104 0.000 0.772 133 P CB 0.660 32.431 31.700 0.118 0.000 0.855 134 S N 0.856 116.419 115.700 -0.227 0.000 2.656 134 S HA 0.371 4.848 4.470 0.011 0.000 0.273 134 S C 1.000 175.095 174.600 -0.841 0.000 1.168 134 S CA -0.767 57.060 58.200 -0.621 0.000 0.817 134 S CB 0.291 63.059 63.200 -0.720 0.000 1.146 134 S HN 0.364 nan 8.310 nan 0.000 0.475 135 I N -1.762 117.943 120.570 -1.442 0.000 2.756 135 I HA 0.219 4.396 4.170 0.011 0.000 0.262 135 I C 0.852 176.521 176.117 -0.746 0.000 1.225 135 I CA 0.841 61.434 61.300 -1.177 0.000 1.472 135 I CB -0.338 36.548 38.000 -1.857 0.000 1.094 135 I HN 0.285 nan 8.210 nan 0.000 0.454 136 K N 2.136 122.152 120.400 -0.640 0.000 2.758 136 K HA 0.442 4.769 4.320 0.011 0.000 0.208 136 K C 0.455 176.910 176.600 -0.241 0.000 1.091 136 K CA 0.420 56.480 56.287 -0.377 0.000 1.059 136 K CB 0.618 32.909 32.500 -0.348 0.000 0.801 136 K HN 0.527 nan 8.250 nan 0.000 0.470 137 G N 1.376 110.045 108.800 -0.217 0.000 2.728 137 G HA2 -0.233 3.734 3.960 0.011 0.000 0.294 137 G HA3 -0.233 3.734 3.960 0.011 0.000 0.294 137 G C -0.456 174.409 174.900 -0.057 0.000 1.342 137 G CA -1.018 44.017 45.100 -0.109 0.000 0.866 137 G HN 0.108 nan 8.290 nan 0.000 0.534 138 I N 1.563 122.136 120.570 0.005 0.000 2.664 138 I HA 0.429 4.606 4.170 0.011 0.000 0.284 138 I C 1.189 177.352 176.117 0.077 0.000 1.154 138 I CA 1.165 62.501 61.300 0.060 0.000 1.402 138 I CB -0.487 37.547 38.000 0.056 0.000 1.395 138 I HN 1.390 nan 8.210 nan 0.000 0.545 139 A N 5.535 128.455 122.820 0.166 0.000 2.593 139 A HA 0.792 5.118 4.320 0.011 0.000 0.290 139 A C -0.398 177.349 177.584 0.271 0.000 1.126 139 A CA -0.534 51.630 52.037 0.211 0.000 0.695 139 A CB 1.473 20.598 19.000 0.209 0.000 1.290 139 A HN 0.509 nan 8.150 nan 0.000 0.414 140 T N 1.762 116.429 114.554 0.188 0.000 2.758 140 T HA 0.678 5.035 4.350 0.011 0.000 0.285 140 T C -1.000 173.781 174.700 0.136 0.000 0.981 140 T CA 0.164 62.286 62.100 0.037 0.000 0.965 140 T CB -0.330 68.540 68.868 0.003 0.000 0.927 140 T HN 0.834 nan 8.240 nan 0.000 0.448 141 F N 0.277 120.235 119.950 0.012 0.000 2.686 141 F HA 0.737 5.270 4.527 0.010 0.000 0.311 141 F C -0.857 174.918 175.800 -0.041 0.000 1.128 141 F CA -1.626 56.366 58.000 -0.013 0.000 0.946 141 F CB 0.911 39.916 39.000 0.010 0.000 1.336 141 F HN -0.036 nan 8.300 nan 0.000 0.457 142 K N 1.157 121.616 120.400 0.099 0.000 2.098 142 K HA 0.412 4.739 4.320 0.011 0.000 0.257 142 K C -1.020 175.549 176.600 -0.052 0.000 0.999 142 K CA -0.454 55.840 56.287 0.011 0.000 0.924 142 K CB 1.212 33.751 32.500 0.065 0.000 1.028 142 K HN 0.827 nan 8.250 nan 0.000 0.466 143 Q N 1.609 121.396 119.800 -0.023 0.000 2.331 143 Q HA 0.342 4.688 4.340 0.011 0.000 0.267 143 Q C -1.067 174.898 176.000 -0.060 0.000 1.006 143 Q CA -0.744 54.973 55.803 -0.143 0.000 0.818 143 Q CB 1.380 30.140 28.738 0.036 0.000 1.276 143 Q HN 0.300 nan 8.270 nan 0.000 0.450 144 Y N 0.937 120.954 120.300 -0.472 0.000 2.360 144 Y HA 0.478 5.034 4.550 0.010 0.000 0.337 144 Y C -0.772 174.677 175.900 -0.752 0.000 1.039 144 Y CA -1.686 56.024 58.100 -0.651 0.000 1.109 144 Y CB 0.889 38.684 38.460 -1.109 0.000 1.201 144 Y HN 0.548 nan 8.280 nan 0.000 0.458 145 W N 0.185 121.336 121.300 -0.248 0.000 2.915 145 W HA 0.682 5.347 4.660 0.008 0.000 0.337 145 W C -0.761 175.921 176.519 0.272 0.000 1.102 145 W CA -0.730 56.652 57.345 0.062 0.000 1.224 145 W CB 1.873 31.398 29.460 0.109 0.000 1.416 145 W HN 0.200 nan 8.180 nan 0.000 0.503 146 S N 1.627 117.756 115.700 0.714 0.000 2.552 146 S HA 0.678 5.155 4.470 0.011 0.000 0.314 146 S C -1.077 173.892 174.600 0.615 0.000 1.099 146 S CA -0.689 57.898 58.200 0.646 0.000 1.070 146 S CB 1.152 64.627 63.200 0.459 0.000 0.998 146 S HN 0.214 nan 8.310 nan 0.000 0.474 147 V N 4.145 124.406 119.914 0.579 0.000 2.444 147 V HA 0.437 4.563 4.120 0.011 0.000 0.294 147 V C 0.435 176.682 176.094 0.255 0.000 1.022 147 V CA -0.905 61.618 62.300 0.371 0.000 0.850 147 V CB 1.449 33.315 31.823 0.072 0.000 0.992 147 V HN 0.762 nan 8.190 nan 0.000 0.426 148 R N 2.706 123.275 120.500 0.114 0.000 2.679 148 R HA 0.176 4.523 4.340 0.011 0.000 0.268 148 R C 1.216 177.530 176.300 0.023 0.000 1.044 148 R CA 0.061 55.959 56.100 -0.337 0.000 1.105 148 R CB 0.551 30.656 30.300 -0.325 0.000 0.989 148 R HN 0.609 nan 8.270 nan 0.000 0.447 149 R N 0.265 120.744 120.500 -0.034 0.000 2.193 149 R HA -0.005 4.342 4.340 0.011 0.000 0.213 149 R C 0.203 176.625 176.300 0.203 0.000 1.055 149 R CA 0.901 57.050 56.100 0.082 0.000 0.995 149 R CB 0.241 30.559 30.300 0.030 0.000 0.893 149 R HN 0.621 nan 8.270 nan 0.000 0.459 150 S N -0.080 115.711 115.700 0.151 0.000 2.548 150 S HA 0.411 4.888 4.470 0.011 0.000 0.286 150 S C -0.790 173.814 174.600 0.007 0.000 1.098 150 S CA -1.154 57.109 58.200 0.106 0.000 0.930 150 S CB 2.572 65.793 63.200 0.035 0.000 1.070 150 S HN -0.086 nan 8.310 nan 0.000 0.480 151 K N 1.336 121.615 120.400 -0.202 0.000 2.295 151 K HA 0.447 4.774 4.320 0.011 0.000 0.270 151 K C 0.177 176.718 176.600 -0.098 0.000 1.011 151 K CA -0.330 55.768 56.287 -0.315 0.000 0.953 151 K CB 0.489 32.677 32.500 -0.519 0.000 0.956 151 K HN 0.820 nan 8.250 nan 0.000 0.477 152 R N -0.979 119.509 120.500 -0.020 0.000 2.680 152 R HA 0.276 4.623 4.340 0.011 0.000 0.269 152 R C -0.531 175.835 176.300 0.110 0.000 1.026 152 R CA -0.848 55.278 56.100 0.043 0.000 0.889 152 R CB 1.182 31.518 30.300 0.060 0.000 1.241 152 R HN 0.620 nan 8.270 nan 0.000 0.463 153 T N -2.063 112.554 114.554 0.105 0.000 3.252 153 T HA 0.278 4.634 4.350 0.011 0.000 0.286 153 T C -0.226 174.491 174.700 0.028 0.000 1.013 153 T CA 0.158 62.358 62.100 0.167 0.000 0.914 153 T CB -0.214 68.763 68.868 0.181 0.000 1.131 153 T HN 0.735 nan 8.240 nan 0.000 0.529 154 S N -1.164 114.407 115.700 -0.216 0.000 2.547 154 S HA 0.889 5.366 4.470 0.011 0.000 0.270 154 S C -0.159 174.098 174.600 -0.573 0.000 1.150 154 S CA -0.266 57.551 58.200 -0.638 0.000 0.850 154 S CB 1.615 64.666 63.200 -0.249 0.000 1.118 154 S HN 1.403 nan 8.310 nan 0.000 0.461 155 G N 0.514 108.897 108.800 -0.695 0.000 2.320 155 G HA2 0.380 4.346 3.960 0.011 0.000 0.274 155 G HA3 0.380 4.346 3.960 0.011 0.000 0.274 155 G C -1.241 173.594 174.900 -0.108 0.000 1.324 155 G CA -0.201 44.752 45.100 -0.245 0.000 0.957 155 G HN 1.121 nan 8.290 nan 0.000 0.481 156 T N 0.640 115.233 114.554 0.066 0.000 2.807 156 T HA 0.656 5.013 4.350 0.011 0.000 0.279 156 T C -0.141 174.674 174.700 0.192 0.000 0.993 156 T CA -0.164 62.018 62.100 0.136 0.000 0.970 156 T CB 1.270 70.184 68.868 0.077 0.000 0.950 156 T HN 0.519 nan 8.240 nan 0.000 0.441 157 I N 2.567 123.257 120.570 0.200 0.000 2.354 157 I HA 0.223 4.399 4.170 0.011 0.000 0.286 157 I C 0.335 176.477 176.117 0.041 0.000 1.007 157 I CA -0.506 60.875 61.300 0.136 0.000 1.167 157 I CB 1.424 39.483 38.000 0.098 0.000 1.320 157 I HN 0.523 nan 8.210 nan 0.000 0.458 158 S N 5.326 121.027 115.700 0.001 0.000 3.530 158 S HA 0.064 4.541 4.470 0.011 0.000 0.279 158 S C 1.552 176.048 174.600 -0.173 0.000 1.280 158 S CA -0.473 57.678 58.200 -0.083 0.000 0.946 158 S CB 0.301 63.436 63.200 -0.108 0.000 1.501 158 S HN 0.477 nan 8.310 nan 0.000 0.498 159 V N 2.788 122.560 119.914 -0.236 0.000 2.282 159 V HA -0.218 3.909 4.120 0.011 0.000 0.249 159 V C 2.323 177.859 176.094 -0.931 0.000 1.057 159 V CA 2.155 64.133 62.300 -0.535 0.000 1.032 159 V CB -0.874 30.641 31.823 -0.514 0.000 0.645 159 V HN 0.715 nan 8.190 nan 0.000 0.447 160 S N 0.403 115.714 115.700 -0.648 0.000 2.419 160 S HA -0.190 4.287 4.470 0.011 0.000 0.233 160 S C 1.779 176.105 174.600 -0.458 0.000 1.016 160 S CA 1.501 59.373 58.200 -0.546 0.000 0.974 160 S CB -0.513 62.588 63.200 -0.165 0.000 0.786 160 S HN 0.662 nan 8.310 nan 0.000 0.492 161 N N 1.225 119.674 118.700 -0.418 0.000 2.142 161 N HA -0.068 4.678 4.740 0.011 0.000 0.186 161 N C 1.493 176.657 175.510 -0.577 0.000 1.023 161 N CA 1.140 53.944 53.050 -0.410 0.000 0.852 161 N CB -0.527 37.729 38.487 -0.385 0.000 0.998 161 N HN 0.510 nan 8.380 nan 0.000 0.424 162 H N -0.316 118.326 119.070 -0.714 0.000 2.319 162 H HA -0.070 4.491 4.556 0.007 0.000 0.299 162 H C 1.559 176.143 175.328 -1.241 0.000 1.092 162 H CA 1.157 56.592 56.048 -1.023 0.000 1.302 162 H CB -0.339 28.700 29.762 -1.205 0.000 1.373 162 H HN 0.182 nan 8.280 nan 0.000 0.497 163 F N 1.234 120.583 119.950 -1.001 0.000 2.126 163 F HA -0.142 4.395 4.527 0.016 0.000 0.299 163 F C 2.646 178.181 175.800 -0.442 0.000 1.096 163 F CA 0.872 58.370 58.000 -0.836 0.000 1.255 163 F CB -0.797 37.544 39.000 -1.098 0.000 0.997 163 F HN 0.046 nan 8.300 nan 0.000 0.479 164 R N -0.121 120.273 120.500 -0.177 0.000 2.092 164 R HA -0.069 4.278 4.340 0.011 0.000 0.231 164 R C 2.423 178.688 176.300 -0.060 0.000 1.119 164 R CA 1.139 57.214 56.100 -0.042 0.000 0.970 164 R CB -0.691 29.585 30.300 -0.040 0.000 0.864 164 R HN 0.253 nan 8.270 nan 0.000 0.440 165 A N 0.773 123.495 122.820 -0.163 0.000 1.877 165 A HA -0.167 4.159 4.320 0.011 0.000 0.216 165 A C 1.598 179.232 177.584 0.083 0.000 1.186 165 A CA 1.062 53.050 52.037 -0.082 0.000 0.620 165 A CB -0.690 18.220 19.000 -0.151 0.000 0.822 165 A HN 0.354 nan 8.150 nan 0.000 0.443 166 W N 0.242 121.521 121.300 -0.034 0.000 2.333 166 W HA -0.110 4.557 4.660 0.012 0.000 0.316 166 W C 2.255 178.711 176.519 -0.106 0.000 1.215 166 W CA 0.976 58.265 57.345 -0.093 0.000 1.278 166 W CB -1.365 28.046 29.460 -0.082 0.000 1.154 166 W HN 0.518 nan 8.180 nan 0.000 0.486 167 E N -0.082 120.229 120.200 0.186 0.000 2.118 167 E HA -0.225 4.132 4.350 0.011 0.000 0.195 167 E C 1.999 178.634 176.600 0.059 0.000 0.992 167 E CA 1.129 57.594 56.400 0.108 0.000 0.804 167 E CB -0.638 29.141 29.700 0.132 0.000 0.741 167 E HN 0.291 nan 8.360 nan 0.000 0.458 168 N N 1.233 119.963 118.700 0.050 0.000 2.104 168 N HA -0.173 4.573 4.740 0.011 0.000 0.190 168 N C 1.673 177.192 175.510 0.015 0.000 1.024 168 N CA 0.933 53.997 53.050 0.024 0.000 0.853 168 N CB -0.021 38.472 38.487 0.010 0.000 1.008 168 N HN 0.175 nan 8.380 nan 0.000 0.424 169 L N -0.174 121.061 121.223 0.020 0.000 2.610 169 L HA 0.126 4.473 4.340 0.011 0.000 0.232 169 L C 1.343 178.195 176.870 -0.032 0.000 1.149 169 L CA 0.528 55.364 54.840 -0.007 0.000 0.872 169 L CB -0.209 41.846 42.059 -0.007 0.000 0.992 169 L HN 0.364 nan 8.230 nan 0.000 0.447 170 G N 0.005 108.791 108.800 -0.022 0.000 2.141 170 G HA2 -0.301 3.666 3.960 0.011 0.000 0.242 170 G HA3 -0.301 3.666 3.960 0.011 0.000 0.242 170 G C 0.243 175.103 174.900 -0.066 0.000 0.982 170 G CA -0.250 44.834 45.100 -0.027 0.000 0.662 170 G HN 0.286 nan 8.290 nan 0.000 0.527 171 M N 2.067 121.580 119.600 -0.146 0.000 2.497 171 M HA 0.250 4.737 4.480 0.011 0.000 0.336 171 M C 0.161 176.410 176.300 -0.085 0.000 1.378 171 M CA -0.478 54.584 55.300 -0.397 0.000 1.375 171 M CB 0.122 32.149 32.600 -0.955 0.000 1.337 171 M HN 0.061 nan 8.290 nan 0.000 0.461 172 N N 3.702 122.465 118.700 0.105 0.000 2.454 172 N HA 0.176 4.923 4.740 0.011 0.000 0.260 172 N C -0.541 175.130 175.510 0.269 0.000 1.218 172 N CA 0.663 53.813 53.050 0.167 0.000 0.904 172 N CB 0.706 39.265 38.487 0.120 0.000 1.065 172 N HN 0.512 nan 8.380 nan 0.000 0.462 173 M N 1.092 120.795 119.600 0.172 0.000 2.436 173 M HA 0.407 4.894 4.480 0.011 0.000 0.331 173 M C 0.981 177.298 176.300 0.028 0.000 1.135 173 M CA -0.727 54.635 55.300 0.102 0.000 0.987 173 M CB 1.634 34.266 32.600 0.054 0.000 1.687 173 M HN 0.480 nan 8.290 nan 0.000 0.445 174 G N 2.063 110.858 108.800 -0.009 0.000 2.695 174 G HA2 0.450 4.417 3.960 0.011 0.000 0.213 174 G HA3 0.450 4.417 3.960 0.011 0.000 0.213 174 G C -0.317 174.561 174.900 -0.036 0.000 1.406 174 G CA -0.495 44.596 45.100 -0.015 0.000 1.049 174 G HN 0.503 nan 8.290 nan 0.000 0.573 175 K N 0.777 121.163 120.400 -0.025 0.000 2.270 175 K HA 0.249 4.576 4.320 0.011 0.000 0.276 175 K C 0.315 176.907 176.600 -0.015 0.000 1.023 175 K CA -0.429 55.837 56.287 -0.035 0.000 0.955 175 K CB 1.014 33.507 32.500 -0.012 0.000 0.975 175 K HN 0.201 nan 8.250 nan 0.000 0.471 176 M N 2.952 122.503 119.600 -0.081 0.000 2.252 176 M HA -0.043 4.444 4.480 0.011 0.000 0.348 176 M C 1.014 177.400 176.300 0.143 0.000 1.334 176 M CA 0.436 55.690 55.300 -0.077 0.000 1.071 176 M CB -0.373 31.928 32.600 -0.497 0.000 1.763 176 M HN 0.657 nan 8.290 nan 0.000 0.452 177 Y N 1.930 122.329 120.300 0.165 0.000 2.609 177 Y HA 0.292 4.849 4.550 0.010 0.000 0.281 177 Y C 0.404 176.512 175.900 0.346 0.000 1.132 177 Y CA 0.504 58.726 58.100 0.203 0.000 1.264 177 Y CB 0.894 39.398 38.460 0.073 0.000 1.325 177 Y HN 0.737 nan 8.280 nan 0.000 0.514 178 E N -0.088 120.439 120.200 0.546 0.000 2.388 178 E HA 0.483 4.839 4.350 0.011 0.000 0.280 178 E C -2.259 174.633 176.600 0.486 0.000 1.019 178 E CA -0.801 55.850 56.400 0.419 0.000 0.806 178 E CB 2.283 32.187 29.700 0.339 0.000 1.246 178 E HN -0.093 nan 8.360 nan 0.000 0.443 179 V N 1.918 122.095 119.914 0.437 0.000 2.623 179 V HA 0.944 5.071 4.120 0.011 0.000 0.304 179 V C -1.723 174.528 176.094 0.262 0.000 1.054 179 V CA 0.303 62.857 62.300 0.422 0.000 0.882 179 V CB 1.279 33.418 31.823 0.526 0.000 1.002 179 V HN 0.842 nan 8.190 nan 0.000 0.424 180 A N 6.490 129.448 122.820 0.229 0.000 2.577 180 A HA 0.653 4.980 4.320 0.011 0.000 0.297 180 A C -1.608 176.089 177.584 0.188 0.000 1.060 180 A CA -0.548 51.617 52.037 0.214 0.000 0.697 180 A CB 1.714 20.837 19.000 0.205 0.000 1.281 180 A HN 1.096 nan 8.150 nan 0.000 0.402 181 L N 2.227 123.563 121.223 0.188 0.000 2.418 181 L HA 0.549 4.896 4.340 0.011 0.000 0.274 181 L C -0.568 176.436 176.870 0.223 0.000 1.135 181 L CA 1.112 56.032 54.840 0.133 0.000 0.870 181 L CB 0.198 42.325 42.059 0.113 0.000 1.154 181 L HN 0.814 nan 8.230 nan 0.000 0.462 182 T N 4.262 118.905 114.554 0.150 0.000 2.900 182 T HA 0.530 4.887 4.350 0.011 0.000 0.295 182 T C -0.652 174.152 174.700 0.173 0.000 1.044 182 T CA -0.427 61.769 62.100 0.160 0.000 0.995 182 T CB 2.352 71.216 68.868 -0.007 0.000 1.072 182 T HN 0.329 nan 8.240 nan 0.000 0.473 183 V N 2.412 122.480 119.914 0.258 0.000 2.409 183 V HA 0.526 4.653 4.120 0.011 0.000 0.291 183 V C -0.098 176.065 176.094 0.116 0.000 1.020 183 V CA -0.660 61.784 62.300 0.239 0.000 0.848 183 V CB 1.514 33.553 31.823 0.360 0.000 0.990 183 V HN 0.883 nan 8.190 nan 0.000 0.430 184 E N 3.015 123.247 120.200 0.053 0.000 2.199 184 E HA 0.732 5.088 4.350 0.011 0.000 0.269 184 E C -0.282 176.155 176.600 -0.273 0.000 0.899 184 E CA -0.535 55.808 56.400 -0.096 0.000 0.772 184 E CB 2.108 31.855 29.700 0.079 0.000 1.155 184 E HN 0.802 nan 8.360 nan 0.000 0.408 185 G N 2.338 110.863 108.800 -0.458 0.000 2.482 185 G HA2 0.463 4.430 3.960 0.011 0.000 0.317 185 G HA3 0.463 4.430 3.960 0.011 0.000 0.317 185 G C -2.073 172.764 174.900 -0.104 0.000 1.241 185 G CA -0.470 44.372 45.100 -0.431 0.000 0.967 185 G HN 0.448 nan 8.290 nan 0.000 0.482 186 Y N 0.657 120.893 120.300 -0.108 0.000 2.332 186 Y HA 0.335 4.892 4.550 0.011 0.000 0.325 186 Y C 0.453 176.359 175.900 0.009 0.000 1.054 186 Y CA -0.469 57.597 58.100 -0.056 0.000 1.119 186 Y CB 1.429 39.837 38.460 -0.088 0.000 1.168 186 Y HN 0.783 nan 8.280 nan 0.000 0.439 187 Q N 3.262 122.789 119.800 -0.454 0.000 2.443 187 Q HA -0.210 4.137 4.340 0.011 0.000 0.337 187 Q C -0.541 175.424 176.000 -0.059 0.000 1.401 187 Q CA 1.352 56.961 55.803 -0.324 0.000 0.943 187 Q CB -1.348 27.090 28.738 -0.498 0.000 1.177 187 Q HN 0.732 nan 8.270 nan 0.000 0.394 188 S N -2.519 113.227 115.700 0.077 0.000 2.683 188 S HA 0.793 5.269 4.470 0.011 0.000 0.269 188 S C -0.859 173.902 174.600 0.269 0.000 1.165 188 S CA -0.559 57.747 58.200 0.178 0.000 0.840 188 S CB 2.436 65.806 63.200 0.283 0.000 1.169 188 S HN 0.125 nan 8.310 nan 0.000 0.490 189 S N -1.138 114.604 115.700 0.069 0.000 2.627 189 S HA 1.036 5.513 4.470 0.011 0.000 0.283 189 S C 0.006 174.100 174.600 -0.844 0.000 1.127 189 S CA -0.189 57.789 58.200 -0.370 0.000 0.863 189 S CB 1.410 64.469 63.200 -0.235 0.000 1.121 189 S HN 1.846 nan 8.310 nan 0.000 0.479 190 G N 0.695 108.552 108.800 -1.571 0.000 2.333 190 G HA2 0.527 4.494 3.960 0.011 0.000 0.288 190 G HA3 0.527 4.494 3.960 0.011 0.000 0.288 190 G C -1.373 172.612 174.900 -1.525 0.000 1.286 190 G CA 0.044 44.277 45.100 -1.444 0.000 0.865 190 G HN 1.426 nan 8.290 nan 0.000 0.506 191 S N -1.572 113.581 115.700 -0.912 0.000 2.596 191 S HA 0.997 5.473 4.470 0.011 0.000 0.270 191 S C -0.690 173.937 174.600 0.045 0.000 1.155 191 S CA 0.316 58.311 58.200 -0.342 0.000 0.827 191 S CB 1.661 64.738 63.200 -0.205 0.000 1.130 191 S HN 2.604 nan 8.310 nan 0.000 0.467 192 A N 1.276 124.205 122.820 0.182 0.000 2.517 192 A HA 0.702 5.028 4.320 0.011 0.000 0.297 192 A C -1.246 176.385 177.584 0.079 0.000 1.050 192 A CA -0.693 51.483 52.037 0.231 0.000 0.694 192 A CB 1.163 20.416 19.000 0.422 0.000 1.277 192 A HN 0.930 nan 8.150 nan 0.000 0.400 193 N N 2.466 121.209 118.700 0.073 0.000 2.558 193 N HA 0.412 5.159 4.740 0.011 0.000 0.242 193 N C -1.220 174.270 175.510 -0.034 0.000 0.979 193 N CA -0.297 52.767 53.050 0.023 0.000 0.931 193 N CB 1.112 39.656 38.487 0.094 0.000 1.122 193 N HN 0.306 nan 8.380 nan 0.000 0.508 194 V N 6.193 125.923 119.914 -0.306 0.000 2.338 194 V HA 0.041 4.168 4.120 0.011 0.000 0.255 194 V C 0.361 176.267 176.094 -0.314 0.000 1.082 194 V CA -0.271 61.748 62.300 -0.468 0.000 0.951 194 V CB -0.816 30.433 31.823 -0.957 0.000 1.102 194 V HN 0.668 nan 8.190 nan 0.000 0.489 195 Y N 2.303 122.528 120.300 -0.125 0.000 2.500 195 Y HA 0.483 5.035 4.550 0.003 0.000 0.270 195 Y C 0.929 176.799 175.900 -0.049 0.000 1.134 195 Y CA -0.145 57.912 58.100 -0.071 0.000 1.293 195 Y CB 0.333 38.781 38.460 -0.021 0.000 1.063 195 Y HN 0.479 nan 8.280 nan 0.000 0.534 196 S N 1.179 116.668 115.700 -0.352 0.000 2.614 196 S HA 0.550 5.027 4.470 0.011 0.000 0.275 196 S C -1.880 172.630 174.600 -0.150 0.000 1.161 196 S CA -0.702 57.394 58.200 -0.173 0.000 0.969 196 S CB 1.041 64.181 63.200 -0.101 0.000 1.059 196 S HN 0.423 nan 8.310 nan 0.000 0.482 197 N N 2.585 121.237 118.700 -0.080 0.000 3.049 197 N HA 0.280 5.027 4.740 0.011 0.000 0.241 197 N C -1.926 173.579 175.510 -0.007 0.000 1.323 197 N CA -0.125 52.911 53.050 -0.024 0.000 0.824 197 N CB 1.433 39.876 38.487 -0.073 0.000 1.557 197 N HN 0.446 nan 8.380 nan 0.000 0.612 198 T N 2.871 117.496 114.554 0.120 0.000 2.815 198 T HA 0.402 4.759 4.350 0.011 0.000 0.289 198 T C -0.686 174.166 174.700 0.252 0.000 1.000 198 T CA -0.424 61.809 62.100 0.220 0.000 0.958 198 T CB 0.955 69.923 68.868 0.167 0.000 0.944 198 T HN 0.399 nan 8.240 nan 0.000 0.442 199 L N 4.434 125.868 121.223 0.351 0.000 2.264 199 L HA 0.581 4.928 4.340 0.011 0.000 0.289 199 L C -0.182 176.774 176.870 0.145 0.000 1.044 199 L CA -0.151 54.824 54.840 0.226 0.000 0.807 199 L CB 0.357 42.538 42.059 0.204 0.000 1.192 199 L HN 0.492 nan 8.230 nan 0.000 0.425 200 R N 5.767 126.337 120.500 0.116 0.000 2.445 200 R HA 0.625 4.972 4.340 0.011 0.000 0.308 200 R C -1.065 175.284 176.300 0.080 0.000 0.961 200 R CA -0.544 55.608 56.100 0.086 0.000 0.862 200 R CB 1.555 31.900 30.300 0.075 0.000 1.144 200 R HN 0.655 nan 8.270 nan 0.000 0.447 201 I N 3.581 124.195 120.570 0.074 0.000 2.382 201 I HA 0.166 4.342 4.170 0.011 0.000 0.285 201 I C -0.273 175.881 176.117 0.062 0.000 1.007 201 I CA -0.618 60.733 61.300 0.085 0.000 1.142 201 I CB 1.472 39.541 38.000 0.115 0.000 1.289 201 I HN 0.685 nan 8.210 nan 0.000 0.453 202 N N 5.118 123.849 118.700 0.051 0.000 2.758 202 N HA -0.183 4.564 4.740 0.011 0.000 0.248 202 N C 0.936 176.466 175.510 0.034 0.000 1.076 202 N CA 1.243 54.316 53.050 0.037 0.000 0.696 202 N CB -1.004 37.504 38.487 0.035 0.000 0.979 202 N HN 1.160 nan 8.380 nan 0.000 0.550 203 G N -0.955 107.867 108.800 0.037 0.000 2.212 203 G HA2 -0.348 3.619 3.960 0.011 0.000 0.266 203 G HA3 -0.348 3.619 3.960 0.011 0.000 0.266 203 G C -0.037 174.888 174.900 0.041 0.000 0.978 203 G CA 0.466 45.587 45.100 0.036 0.000 0.632 203 G HN 0.542 nan 8.290 nan 0.000 0.537 204 N N 2.075 120.801 118.700 0.043 0.000 2.437 204 N HA 0.390 5.136 4.740 0.011 0.000 0.259 204 N C -2.772 172.767 175.510 0.049 0.000 0.983 204 N CA -1.225 51.850 53.050 0.042 0.000 0.937 204 N CB 1.943 40.450 38.487 0.034 0.000 1.122 204 N HN 0.108 nan 8.380 nan 0.000 0.499 205 P HA 0.017 nan 4.420 nan 0.000 0.269 205 P C 0.145 177.472 177.300 0.045 0.000 1.209 205 P CA -0.435 62.712 63.100 0.079 0.000 0.776 205 P CB 0.727 32.489 31.700 0.103 0.000 0.876 206 L N 2.413 123.641 121.223 0.010 0.000 2.467 206 L HA 0.301 4.648 4.340 0.011 0.000 0.270 206 L C 0.648 177.486 176.870 -0.053 0.000 1.205 206 L CA 1.457 56.218 54.840 -0.131 0.000 0.828 206 L CB 0.012 41.779 42.059 -0.486 0.000 1.101 206 L HN 0.749 nan 8.230 nan 0.000 0.479 207 S N 0.000 115.657 115.700 -0.072 0.000 2.498 207 S HA 0.000 4.477 4.470 0.011 0.000 0.327 207 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 207 S CB 0.000 63.214 63.200 0.023 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517