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_D 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 NGNPLST 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 0.000 176.098 176.117 -0.032 0.000 1.063 2 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 2 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 3 V N 4.150 124.067 119.914 0.006 0.000 2.444 3 V HA 0.454 5.703 4.120 1.881 0.000 0.294 3 V C 0.660 176.683 176.094 -0.119 0.000 1.022 3 V CA -0.204 62.069 62.300 -0.045 0.000 0.850 3 V CB 1.773 33.632 31.823 0.061 0.000 0.992 3 V HN 0.916 nan 8.190 nan 0.000 0.426 4 T N -1.420 112.942 114.554 -0.319 0.000 3.091 4 T HA 0.298 5.777 4.350 1.881 0.000 0.277 4 T C -0.088 174.180 174.700 -0.720 0.000 0.996 4 T CA -0.055 61.829 62.100 -0.361 0.000 0.897 4 T CB -0.046 68.764 68.868 -0.095 0.000 1.109 4 T HN 0.731 nan 8.240 nan 0.000 0.534 5 D N -0.010 119.812 120.400 -0.962 0.000 2.643 5 D HA 0.234 6.003 4.640 1.881 0.000 0.283 5 D C -1.371 174.516 176.300 -0.688 0.000 1.242 5 D CA -0.795 52.718 54.000 -0.810 0.000 0.863 5 D CB 0.155 40.759 40.800 -0.327 0.000 1.382 5 D HN -0.165 nan 8.370 nan 0.000 0.444 6 N N -0.230 118.335 118.700 -0.225 0.000 2.359 6 N HA 0.314 6.183 4.740 1.881 0.000 0.261 6 N C -0.622 174.910 175.510 0.036 0.000 1.267 6 N CA 0.443 53.523 53.050 0.049 0.000 0.864 6 N CB 0.270 38.791 38.487 0.056 0.000 1.063 6 N HN 0.428 nan 8.380 nan 0.000 0.474 7 S N 1.847 117.637 115.700 0.151 0.000 2.535 7 S HA 0.627 6.225 4.470 1.881 0.000 0.272 7 S C -1.346 173.293 174.600 0.065 0.000 1.149 7 S CA -0.778 57.493 58.200 0.117 0.000 0.888 7 S CB 0.633 63.933 63.200 0.167 0.000 1.110 7 S HN 0.373 nan 8.310 nan 0.000 0.463 8 I N 3.342 123.870 120.570 -0.070 0.000 2.466 8 I HA 0.731 6.029 4.170 1.881 0.000 0.289 8 I C 0.522 176.413 176.117 -0.377 0.000 1.026 8 I CA -0.315 60.829 61.300 -0.259 0.000 1.078 8 I CB 1.902 39.828 38.000 -0.124 0.000 1.249 8 I HN 0.828 nan 8.210 nan 0.000 0.429 9 G N 4.862 113.214 108.800 -0.746 0.000 2.561 9 G HA2 0.199 5.287 3.960 1.881 0.000 0.310 9 G HA3 0.199 5.287 3.960 1.881 0.000 0.310 9 G C -2.055 172.689 174.900 -0.259 0.000 1.292 9 G CA -0.522 44.365 45.100 -0.355 0.000 0.811 9 G HN 0.455 nan 8.290 nan 0.000 0.482 10 N N -0.001 118.755 118.700 0.092 0.000 2.372 10 N HA 0.338 6.207 4.740 1.881 0.000 0.285 10 N C -1.531 174.212 175.510 0.388 0.000 1.008 10 N CA -0.378 52.788 53.050 0.193 0.000 0.880 10 N CB 1.452 39.986 38.487 0.077 0.000 1.239 10 N HN 0.629 nan 8.380 nan 0.000 0.484 11 H N 3.292 122.566 119.070 0.340 0.000 2.727 11 H HA 0.130 5.826 4.556 1.901 0.000 0.330 11 H C -0.799 174.651 175.328 0.202 0.000 0.986 11 H CA -0.105 56.075 56.048 0.219 0.000 1.251 11 H CB 0.815 30.638 29.762 0.101 0.000 1.493 11 H HN 0.667 nan 8.280 nan 0.000 0.515 12 D N 3.800 123.996 120.400 -0.340 0.000 2.772 12 D HA -0.179 5.590 4.640 1.881 0.000 0.233 12 D C 1.223 177.562 176.300 0.064 0.000 1.143 12 D CA 2.281 56.141 54.000 -0.234 0.000 0.700 12 D CB -1.241 39.296 40.800 -0.440 0.000 1.076 12 D HN 1.160 nan 8.370 nan 0.000 0.430 13 G N -1.835 107.015 108.800 0.083 0.000 2.258 13 G HA2 -0.346 4.742 3.960 1.881 0.000 0.233 13 G HA3 -0.346 4.742 3.960 1.881 0.000 0.233 13 G C 0.148 175.058 174.900 0.017 0.000 1.006 13 G CA 0.218 45.354 45.100 0.060 0.000 0.620 13 G HN 0.428 nan 8.290 nan 0.000 0.511 14 Y N 2.172 122.508 120.300 0.060 0.000 2.334 14 Y HA 0.512 6.189 4.550 1.879 0.000 0.328 14 Y C 0.293 176.254 175.900 0.101 0.000 1.130 14 Y CA -0.960 57.189 58.100 0.082 0.000 1.163 14 Y CB 1.052 39.592 38.460 0.133 0.000 1.207 14 Y HN 0.039 nan 8.280 nan 0.000 0.471 15 D N 3.354 123.827 120.400 0.121 0.000 2.325 15 D HA 0.049 5.817 4.640 1.881 0.000 0.251 15 D C -0.658 175.699 176.300 0.096 0.000 1.196 15 D CA 0.232 54.249 54.000 0.029 0.000 0.866 15 D CB 0.469 41.200 40.800 -0.115 0.000 1.101 15 D HN 0.492 nan 8.370 nan 0.000 0.476 16 Y N -0.014 120.331 120.300 0.075 0.000 2.534 16 Y HA 0.653 6.301 4.550 1.829 0.000 0.329 16 Y C -0.315 175.606 175.900 0.034 0.000 1.154 16 Y CA -1.169 56.951 58.100 0.033 0.000 1.192 16 Y CB 1.371 39.842 38.460 0.017 0.000 1.275 16 Y HN 0.263 nan 8.280 nan 0.000 0.491 17 E N 2.064 122.301 120.200 0.062 0.000 2.372 17 E HA 0.375 5.854 4.350 1.881 0.000 0.279 17 E C -2.461 174.278 176.600 0.232 0.000 0.946 17 E CA -0.867 55.571 56.400 0.064 0.000 0.769 17 E CB 1.849 31.563 29.700 0.023 0.000 1.230 17 E HN 0.644 nan 8.360 nan 0.000 0.442 18 F N 4.735 124.776 119.950 0.153 0.000 2.388 18 F HA 0.604 5.452 4.527 0.535 0.000 0.358 18 F C -1.615 174.235 175.800 0.084 0.000 1.122 18 F CA -0.556 57.501 58.000 0.096 0.000 1.056 18 F CB 0.783 39.864 39.000 0.135 0.000 1.155 18 F HN 0.494 nan 8.300 nan 0.000 0.461 19 W N 9.134 130.330 121.300 -0.174 0.000 2.957 19 W HA 0.538 6.316 4.660 1.863 0.000 0.336 19 W C -1.737 174.677 176.519 -0.174 0.000 1.087 19 W CA -0.826 56.499 57.345 -0.035 0.000 1.235 19 W CB 1.378 30.803 29.460 -0.059 0.000 1.399 19 W HN 0.574 nan 8.180 nan 0.000 0.480 20 K N 3.479 123.259 120.400 -1.034 0.000 2.533 20 K HA 0.606 6.054 4.320 1.881 0.000 0.272 20 K C -1.078 174.698 176.600 -1.373 0.000 0.985 20 K CA -0.834 54.861 56.287 -0.986 0.000 0.876 20 K CB 2.248 34.507 32.500 -0.402 0.000 1.452 20 K HN 0.382 nan 8.250 nan 0.000 0.439 21 D N 0.056 119.942 120.400 -0.857 0.000 2.567 21 D HA 0.194 5.962 4.640 1.881 0.000 0.275 21 D C -0.222 175.925 176.300 -0.256 0.000 1.195 21 D CA -0.545 53.157 54.000 -0.497 0.000 1.087 21 D CB 0.132 40.835 40.800 -0.161 0.000 1.165 21 D HN 0.601 nan 8.370 nan 0.000 0.609 22 S N -2.205 113.418 115.700 -0.128 0.000 2.601 22 S HA 0.606 6.204 4.470 1.881 0.000 0.271 22 S C 0.608 175.172 174.600 -0.061 0.000 1.305 22 S CA -0.065 58.084 58.200 -0.085 0.000 1.022 22 S CB 0.425 63.594 63.200 -0.051 0.000 0.940 22 S HN 1.395 nan 8.310 nan 0.000 0.525 23 G N 0.062 108.836 108.800 -0.044 0.000 2.885 23 G HA2 0.492 5.580 3.960 1.881 0.000 0.685 23 G HA3 0.492 5.580 3.960 1.881 0.000 0.685 23 G C 0.289 175.185 174.900 -0.008 0.000 1.216 23 G CA -0.275 44.810 45.100 -0.025 0.000 0.790 23 G HN 2.427 nan 8.290 nan 0.000 0.631 24 G N 0.198 109.004 108.800 0.011 0.000 2.645 24 G HA2 0.418 5.506 3.960 1.881 0.000 0.239 24 G HA3 0.418 5.506 3.960 1.881 0.000 0.239 24 G C 0.509 175.448 174.900 0.066 0.000 1.331 24 G CA 1.028 46.154 45.100 0.042 0.000 0.890 24 G HN 2.954 nan 8.290 nan 0.000 0.572 25 S N -1.622 114.149 115.700 0.118 0.000 2.651 25 S HA 0.977 6.575 4.470 1.881 0.000 0.279 25 S C -0.129 174.640 174.600 0.282 0.000 1.148 25 S CA 0.495 58.792 58.200 0.161 0.000 0.837 25 S CB 1.852 65.126 63.200 0.124 0.000 1.138 25 S HN 2.661 nan 8.310 nan 0.000 0.478 26 G N -0.249 108.781 108.800 0.383 0.000 2.718 26 G HA2 0.635 5.723 3.960 1.881 0.000 0.295 26 G HA3 0.635 5.723 3.960 1.881 0.000 0.295 26 G C -1.619 173.655 174.900 0.624 0.000 1.421 26 G CA -0.672 44.794 45.100 0.610 0.000 0.902 26 G HN 0.832 nan 8.290 nan 0.000 0.501 27 T N 1.326 116.260 114.554 0.634 0.000 3.031 27 T HA 0.488 5.966 4.350 1.881 0.000 0.305 27 T C -0.381 174.573 174.700 0.423 0.000 0.985 27 T CA -0.385 62.000 62.100 0.474 0.000 1.008 27 T CB 1.402 70.407 68.868 0.228 0.000 1.005 27 T HN 0.642 nan 8.240 nan 0.000 0.444 28 M N 4.631 124.547 119.600 0.527 0.000 2.268 28 M HA 0.643 6.252 4.480 1.881 0.000 0.344 28 M C -1.568 174.832 176.300 0.166 0.000 1.106 28 M CA -0.769 54.728 55.300 0.328 0.000 1.010 28 M CB 0.728 33.683 32.600 0.592 0.000 1.649 28 M HN 0.569 nan 8.290 nan 0.000 0.443 29 I N 6.144 126.773 120.570 0.098 0.000 2.362 29 I HA 0.288 5.586 4.170 1.881 0.000 0.289 29 I C -0.945 175.170 176.117 -0.003 0.000 0.994 29 I CA -0.649 60.668 61.300 0.028 0.000 1.158 29 I CB 1.503 39.522 38.000 0.030 0.000 1.315 29 I HN 0.664 nan 8.210 nan 0.000 0.451 30 L N 7.133 128.252 121.223 -0.174 0.000 2.278 30 L HA 0.348 5.816 4.340 1.881 0.000 0.287 30 L C -0.007 176.752 176.870 -0.186 0.000 1.072 30 L CA -0.026 54.620 54.840 -0.322 0.000 0.819 30 L CB -0.036 41.474 42.059 -0.916 0.000 1.176 30 L HN 0.654 nan 8.230 nan 0.000 0.435 31 N N -0.053 118.668 118.700 0.035 0.000 2.725 31 N HA 0.334 6.203 4.740 1.881 0.000 0.312 31 N C -0.601 175.012 175.510 0.173 0.000 1.295 31 N CA -0.916 52.195 53.050 0.102 0.000 0.914 31 N CB 0.514 38.997 38.487 -0.006 0.000 1.177 31 N HN 0.590 nan 8.380 nan 0.000 0.601 32 H N -1.157 118.015 119.070 0.169 0.000 2.852 32 H HA 0.386 6.075 4.556 1.888 0.000 0.362 32 H C 1.233 176.591 175.328 0.051 0.000 1.122 32 H CA -0.102 56.007 56.048 0.102 0.000 1.419 32 H CB -0.124 29.675 29.762 0.062 0.000 1.401 32 H HN 0.730 nan 8.280 nan 0.000 0.609 33 G N 1.602 110.461 108.800 0.098 0.000 2.651 33 G HA2 -0.359 4.729 3.960 1.881 0.000 0.315 33 G HA3 -0.359 4.729 3.960 1.881 0.000 0.315 33 G C 1.094 175.771 174.900 -0.373 0.000 1.258 33 G CA 0.465 45.574 45.100 0.014 0.000 1.002 33 G HN 1.429 nan 8.290 nan 0.000 0.551 34 G N 0.626 108.892 108.800 -0.890 0.000 3.371 34 G HA2 0.517 5.605 3.960 1.881 0.000 0.248 34 G HA3 0.517 5.605 3.960 1.881 0.000 0.248 34 G C 0.761 175.515 174.900 -0.243 0.000 1.161 34 G CA 1.528 46.036 45.100 -0.987 0.000 0.796 34 G HN 1.549 nan 8.290 nan 0.000 0.539 35 T N -0.914 113.509 114.554 -0.218 0.000 2.902 35 T HA 0.748 6.226 4.350 1.881 0.000 0.280 35 T C -0.402 174.341 174.700 0.072 0.000 0.992 35 T CA -0.749 61.248 62.100 -0.173 0.000 1.015 35 T CB 1.664 70.314 68.868 -0.363 0.000 1.044 35 T HN 0.644 nan 8.240 nan 0.000 0.520 36 F N -1.883 118.011 119.950 -0.093 0.000 2.770 36 F HA 0.680 6.358 4.527 1.919 0.000 0.313 36 F C -0.880 174.893 175.800 -0.045 0.000 1.154 36 F CA -1.136 56.825 58.000 -0.064 0.000 0.923 36 F CB 0.760 39.739 39.000 -0.035 0.000 1.301 36 F HN 0.859 nan 8.300 nan 0.000 0.449 37 S N 1.162 116.922 115.700 0.098 0.000 2.600 37 S HA 0.999 6.597 4.470 1.881 0.000 0.300 37 S C -0.983 173.635 174.600 0.030 0.000 1.087 37 S CA -0.265 57.931 58.200 -0.007 0.000 0.965 37 S CB 1.766 64.962 63.200 -0.005 0.000 1.089 37 S HN 1.852 nan 8.310 nan 0.000 0.496 38 A N 0.848 123.606 122.820 -0.102 0.000 2.486 38 A HA 0.806 6.254 4.320 1.881 0.000 0.300 38 A C -1.021 176.478 177.584 -0.140 0.000 1.048 38 A CA -0.656 51.106 52.037 -0.459 0.000 0.696 38 A CB 1.855 20.132 19.000 -1.206 0.000 1.278 38 A HN 0.850 nan 8.150 nan 0.000 0.405 39 Q N 0.352 120.130 119.800 -0.037 0.000 2.359 39 Q HA 0.682 6.150 4.340 1.881 0.000 0.274 39 Q C -1.839 174.421 176.000 0.434 0.000 1.074 39 Q CA -0.487 55.379 55.803 0.106 0.000 0.810 39 Q CB 2.148 30.911 28.738 0.042 0.000 1.342 39 Q HN 0.918 nan 8.270 nan 0.000 0.427 40 W N 2.280 123.674 121.300 0.156 0.000 3.167 40 W HA 0.653 6.429 4.660 1.860 0.000 0.324 40 W C -1.812 174.770 176.519 0.105 0.000 1.230 40 W CA -0.694 56.775 57.345 0.207 0.000 1.184 40 W CB 0.982 30.617 29.460 0.290 0.000 1.414 40 W HN 0.557 nan 8.180 nan 0.000 0.551 41 N N 2.612 121.449 118.700 0.228 0.000 2.336 41 N HA 0.168 6.037 4.740 1.881 0.000 0.290 41 N C -0.584 174.993 175.510 0.113 0.000 1.058 41 N CA -0.474 52.621 53.050 0.075 0.000 0.865 41 N CB 1.067 39.569 38.487 0.025 0.000 1.581 41 N HN 0.771 nan 8.380 nan 0.000 0.480 42 N N 0.852 119.599 118.700 0.078 0.000 2.707 42 N HA -0.167 5.702 4.740 1.881 0.000 0.253 42 N C 0.103 175.650 175.510 0.062 0.000 0.998 42 N CA 1.115 54.196 53.050 0.053 0.000 0.751 42 N CB -1.541 36.959 38.487 0.021 0.000 0.920 42 N HN 0.494 nan 8.380 nan 0.000 0.539 43 V N -2.998 116.986 119.914 0.116 0.000 3.134 43 V HA 0.421 5.670 4.120 1.881 0.000 0.313 43 V C 1.488 177.553 176.094 -0.048 0.000 1.069 43 V CA -0.281 62.048 62.300 0.049 0.000 1.048 43 V CB 1.670 33.538 31.823 0.076 0.000 1.119 43 V HN 0.191 nan 8.190 nan 0.000 0.461 44 N N 1.020 119.672 118.700 -0.081 0.000 2.322 44 N HA 0.086 5.954 4.740 1.881 0.000 0.186 44 N C 0.387 175.826 175.510 -0.119 0.000 1.037 44 N CA 0.954 53.915 53.050 -0.149 0.000 0.869 44 N CB 0.162 38.606 38.487 -0.073 0.000 1.036 44 N HN 0.949 nan 8.380 nan 0.000 0.439 45 N N -0.603 118.092 118.700 -0.009 0.000 2.287 45 N HA 0.397 6.265 4.740 1.881 0.000 0.289 45 N C -2.080 173.411 175.510 -0.031 0.000 1.066 45 N CA -0.505 52.610 53.050 0.109 0.000 0.841 45 N CB 1.650 40.347 38.487 0.350 0.000 1.599 45 N HN 0.155 nan 8.380 nan 0.000 0.476 46 I N 2.850 123.337 120.570 -0.138 0.000 2.752 46 I HA 0.489 5.787 4.170 1.881 0.000 0.295 46 I C -1.984 173.876 176.117 -0.429 0.000 1.219 46 I CA -0.649 60.434 61.300 -0.362 0.000 1.030 46 I CB 1.767 39.423 38.000 -0.573 0.000 1.259 46 I HN 0.418 nan 8.210 nan 0.000 0.423 47 L N 6.849 127.781 121.223 -0.484 0.000 2.401 47 L HA 0.618 6.087 4.340 1.881 0.000 0.266 47 L C -1.444 175.055 176.870 -0.619 0.000 0.991 47 L CA -0.131 54.465 54.840 -0.408 0.000 0.818 47 L CB 1.975 43.915 42.059 -0.197 0.000 1.321 47 L HN 0.343 nan 8.230 nan 0.000 0.413 48 F N 2.102 121.930 119.950 -0.203 0.000 2.556 48 F HA 0.854 6.221 4.527 1.401 0.000 0.314 48 F C -0.034 175.640 175.800 -0.211 0.000 1.106 48 F CA -0.760 57.110 58.000 -0.216 0.000 0.911 48 F CB 1.859 40.797 39.000 -0.104 0.000 1.190 48 F HN 0.420 nan 8.300 nan 0.000 0.448 49 R N 1.147 121.516 120.500 -0.218 0.000 2.690 49 R HA 0.655 6.123 4.340 1.881 0.000 0.269 49 R C -2.170 173.989 176.300 -0.234 0.000 1.037 49 R CA -1.157 54.828 56.100 -0.193 0.000 0.877 49 R CB 2.357 32.695 30.300 0.063 0.000 1.255 49 R HN 0.686 nan 8.270 nan 0.000 0.467 50 K N 0.280 120.679 120.400 -0.002 0.000 2.535 50 K HA 0.562 6.010 4.320 1.881 0.000 0.250 50 K C -1.058 175.735 176.600 0.322 0.000 0.948 50 K CA -0.248 56.144 56.287 0.174 0.000 0.796 50 K CB 2.316 34.933 32.500 0.195 0.000 1.216 50 K HN 0.919 nan 8.250 nan 0.000 0.432 51 G N 2.170 111.182 108.800 0.352 0.000 2.947 51 G HA2 0.203 5.291 3.960 1.881 0.000 0.115 51 G HA3 0.203 5.291 3.960 1.881 0.000 0.115 51 G C -1.676 173.267 174.900 0.072 0.000 1.214 51 G CA -0.287 45.007 45.100 0.323 0.000 1.324 51 G HN 0.327 nan 8.290 nan 0.000 0.645 52 K N 0.896 121.267 120.400 -0.048 0.000 2.513 52 K HA 0.606 6.054 4.320 1.881 0.000 0.251 52 K C -1.164 175.142 176.600 -0.491 0.000 0.939 52 K CA -0.540 55.551 56.287 -0.327 0.000 0.793 52 K CB 1.711 33.971 32.500 -0.400 0.000 1.241 52 K HN 0.344 nan 8.250 nan 0.000 0.431 53 K N 3.524 123.596 120.400 -0.547 0.000 2.156 53 K HA 0.451 5.899 4.320 1.881 0.000 0.271 53 K C -0.797 175.359 176.600 -0.741 0.000 0.995 53 K CA -0.613 55.336 56.287 -0.565 0.000 0.890 53 K CB 0.831 33.029 32.500 -0.503 0.000 1.073 53 K HN 0.335 nan 8.250 nan 0.000 0.454 54 F N 0.813 120.628 119.950 -0.225 0.000 2.557 54 F HA 0.187 5.844 4.527 1.883 0.000 0.336 54 F C 1.254 176.963 175.800 -0.152 0.000 1.058 54 F CA -1.080 56.841 58.000 -0.130 0.000 0.988 54 F CB 0.764 39.735 39.000 -0.047 0.000 1.275 54 F HN 0.518 nan 8.300 nan 0.000 0.488 55 N N 0.100 118.874 118.700 0.124 0.000 2.389 55 N HA 0.016 5.885 4.740 1.881 0.000 0.237 55 N C -0.443 175.113 175.510 0.076 0.000 1.148 55 N CA 0.009 53.087 53.050 0.047 0.000 0.854 55 N CB -0.618 37.884 38.487 0.025 0.000 1.115 55 N HN 0.766 nan 8.380 nan 0.000 0.492 56 E N -2.037 118.233 120.200 0.117 0.000 2.637 56 E HA -0.223 5.255 4.350 1.881 0.000 0.265 56 E C -0.254 176.377 176.600 0.051 0.000 1.073 56 E CA 1.177 57.637 56.400 0.100 0.000 0.778 56 E CB -1.926 27.839 29.700 0.107 0.000 1.362 56 E HN 0.794 nan 8.360 nan 0.000 0.413 57 T N -4.166 110.411 114.554 0.038 0.000 2.975 57 T HA 0.144 5.622 4.350 1.881 0.000 0.261 57 T C 0.560 175.253 174.700 -0.012 0.000 0.984 57 T CA -0.204 61.904 62.100 0.013 0.000 0.911 57 T CB 0.496 69.373 68.868 0.015 0.000 1.127 57 T HN 0.082 nan 8.240 nan 0.000 0.514 58 Q N 2.252 122.032 119.800 -0.033 0.000 2.345 58 Q HA 0.541 6.010 4.340 1.881 0.000 0.268 58 Q C -0.357 175.578 176.000 -0.108 0.000 1.054 58 Q CA -0.894 54.865 55.803 -0.074 0.000 0.835 58 Q CB 2.107 30.788 28.738 -0.094 0.000 1.339 58 Q HN 0.458 nan 8.270 nan 0.000 0.447 59 T N -2.473 112.012 114.554 -0.115 0.000 2.766 59 T HA 0.015 5.493 4.350 1.881 0.000 0.295 59 T C 1.062 175.661 174.700 -0.168 0.000 1.024 59 T CA 0.131 62.146 62.100 -0.141 0.000 1.018 59 T CB 0.421 69.179 68.868 -0.185 0.000 1.002 59 T HN 0.859 nan 8.240 nan 0.000 0.532 60 H N 0.373 119.353 119.070 -0.150 0.000 2.352 60 H HA -0.113 5.572 4.556 1.881 0.000 0.299 60 H C 2.017 177.317 175.328 -0.047 0.000 1.097 60 H CA 1.831 57.817 56.048 -0.103 0.000 1.311 60 H CB -0.631 29.120 29.762 -0.018 0.000 1.377 60 H HN 0.588 nan 8.280 nan 0.000 0.504 61 Q N 0.678 120.130 119.800 -0.580 0.000 2.061 61 Q HA -0.163 5.305 4.340 1.881 0.000 0.204 61 Q C 2.526 178.433 176.000 -0.156 0.000 0.984 61 Q CA 2.129 57.727 55.803 -0.341 0.000 0.846 61 Q CB -0.181 28.345 28.738 -0.353 0.000 0.902 61 Q HN 0.687 nan 8.270 nan 0.000 0.421 62 Q N -0.606 119.102 119.800 -0.153 0.000 2.167 62 Q HA -0.105 5.363 4.340 1.881 0.000 0.202 62 Q C 2.090 178.045 176.000 -0.075 0.000 0.970 62 Q CA 1.214 56.960 55.803 -0.095 0.000 0.855 62 Q CB 0.019 28.704 28.738 -0.089 0.000 0.911 62 Q HN 0.212 nan 8.270 nan 0.000 0.438 63 V N -0.306 119.546 119.914 -0.104 0.000 2.295 63 V HA -0.110 5.138 4.120 1.881 0.000 0.246 63 V C 1.117 177.203 176.094 -0.013 0.000 1.049 63 V CA 1.637 63.881 62.300 -0.094 0.000 1.024 63 V CB -0.689 30.968 31.823 -0.277 0.000 0.648 63 V HN 0.650 nan 8.190 nan 0.000 0.447 64 G N -0.483 108.317 108.800 0.001 0.000 2.384 64 G HA2 -0.144 4.945 3.960 1.881 0.000 0.668 64 G HA3 -0.144 4.945 3.960 1.881 0.000 0.668 64 G C -0.602 174.328 174.900 0.051 0.000 1.280 64 G CA -0.222 44.891 45.100 0.023 0.000 0.992 64 G HN 0.548 nan 8.290 nan 0.000 0.512 65 N N -0.173 118.549 118.700 0.036 0.000 2.447 65 N HA 0.433 6.301 4.740 1.881 0.000 0.263 65 N C 0.332 175.855 175.510 0.023 0.000 1.226 65 N CA 0.675 53.739 53.050 0.022 0.000 0.906 65 N CB 0.068 38.558 38.487 0.005 0.000 1.060 65 N HN 0.569 nan 8.380 nan 0.000 0.468 66 M N 2.051 121.642 119.600 -0.014 0.000 2.383 66 M HA 0.334 5.943 4.480 1.881 0.000 0.325 66 M C -0.699 175.573 176.300 -0.047 0.000 1.092 66 M CA -0.647 54.651 55.300 -0.003 0.000 0.961 66 M CB 1.888 34.503 32.600 0.024 0.000 1.672 66 M HN 0.526 nan 8.290 nan 0.000 0.438 67 S N 3.491 119.196 115.700 0.008 0.000 2.566 67 S HA 0.710 6.308 4.470 1.881 0.000 0.273 67 S C -1.495 173.142 174.600 0.063 0.000 1.157 67 S CA -0.661 57.545 58.200 0.010 0.000 0.938 67 S CB 1.038 64.245 63.200 0.011 0.000 1.087 67 S HN 0.648 nan 8.310 nan 0.000 0.474 68 I N 4.163 124.780 120.570 0.079 0.000 2.433 68 I HA 0.445 5.743 4.170 1.881 0.000 0.292 68 I C -0.138 176.083 176.117 0.173 0.000 1.001 68 I CA -0.783 60.596 61.300 0.132 0.000 1.119 68 I CB 1.872 39.947 38.000 0.126 0.000 1.289 68 I HN 0.540 nan 8.210 nan 0.000 0.438 69 N N 6.400 125.205 118.700 0.174 0.000 2.444 69 N HA 0.367 6.235 4.740 1.881 0.000 0.262 69 N C -1.555 174.068 175.510 0.189 0.000 0.974 69 N CA -0.185 52.958 53.050 0.155 0.000 0.933 69 N CB 1.458 40.008 38.487 0.105 0.000 1.137 69 N HN 0.523 nan 8.380 nan 0.000 0.498 70 Y N 0.120 120.411 120.300 -0.015 0.000 2.655 70 Y HA 0.800 6.479 4.550 1.881 0.000 0.336 70 Y C -0.790 175.010 175.900 -0.167 0.000 1.154 70 Y CA -1.125 56.920 58.100 -0.091 0.000 1.055 70 Y CB 1.077 39.489 38.460 -0.080 0.000 1.295 70 Y HN 0.381 nan 8.280 nan 0.000 0.465 71 G N 0.314 108.833 108.800 -0.468 0.000 2.759 71 G HA2 0.778 5.866 3.960 1.881 0.000 0.297 71 G HA3 0.778 5.866 3.960 1.881 0.000 0.297 71 G C -2.206 172.033 174.900 -1.101 0.000 1.434 71 G CA -0.403 44.190 45.100 -0.845 0.000 0.980 71 G HN 1.400 nan 8.290 nan 0.000 0.531 72 A N 1.170 123.641 122.820 -0.582 0.000 2.549 72 A HA 0.762 6.211 4.320 1.881 0.000 0.297 72 A C -1.188 176.491 177.584 0.159 0.000 1.061 72 A CA -0.823 51.064 52.037 -0.249 0.000 0.690 72 A CB 2.108 21.079 19.000 -0.050 0.000 1.287 72 A HN 0.764 nan 8.150 nan 0.000 0.402 73 N N 1.153 120.005 118.700 0.253 0.000 2.485 73 N HA 0.434 6.302 4.740 1.881 0.000 0.243 73 N C -1.875 173.790 175.510 0.259 0.000 0.987 73 N CA -0.324 52.882 53.050 0.260 0.000 0.940 73 N CB 0.343 38.958 38.487 0.213 0.000 1.122 73 N HN 0.441 nan 8.380 nan 0.000 0.509 74 F N 2.937 122.937 119.950 0.083 0.000 2.375 74 F HA 0.388 6.036 4.527 1.869 0.000 0.361 74 F C -0.258 175.589 175.800 0.078 0.000 1.117 74 F CA -0.665 57.394 58.000 0.099 0.000 1.037 74 F CB 1.021 40.091 39.000 0.117 0.000 1.192 74 F HN 0.454 nan 8.300 nan 0.000 0.452 75 Q N 7.751 127.397 119.800 -0.258 0.000 2.928 75 Q HA 0.258 5.726 4.340 1.881 0.000 0.353 75 Q C -2.428 173.341 176.000 -0.385 0.000 0.870 75 Q CA -2.100 53.525 55.803 -0.297 0.000 0.963 75 Q CB 1.020 29.665 28.738 -0.155 0.000 1.419 75 Q HN 0.380 nan 8.270 nan 0.000 0.396 76 P HA -0.030 nan 4.420 nan 0.000 0.266 76 P C -0.457 176.732 177.300 -0.186 0.000 1.195 76 P CA 0.385 63.318 63.100 -0.278 0.000 0.768 76 P CB 0.748 32.322 31.700 -0.210 0.000 0.838 77 N N 0.386 118.996 118.700 -0.150 0.000 2.236 77 N HA 0.253 6.121 4.740 1.881 0.000 0.196 77 N C 0.857 176.365 175.510 -0.004 0.000 1.114 77 N CA -0.027 52.964 53.050 -0.098 0.000 0.859 77 N CB 0.472 38.874 38.487 -0.142 0.000 0.982 77 N HN 0.587 nan 8.380 nan 0.000 0.493 78 G N -0.449 108.392 108.800 0.069 0.000 2.529 78 G HA2 0.093 5.181 3.960 1.881 0.000 0.238 78 G HA3 0.093 5.181 3.960 1.881 0.000 0.238 78 G C -1.494 173.537 174.900 0.218 0.000 1.207 78 G CA -0.730 44.448 45.100 0.130 0.000 0.928 78 G HN -0.035 nan 8.290 nan 0.000 0.495 79 N N 1.419 120.266 118.700 0.245 0.000 2.492 79 N HA 0.521 6.390 4.740 1.881 0.000 0.262 79 N C 0.060 175.733 175.510 0.271 0.000 1.202 79 N CA 1.179 54.411 53.050 0.302 0.000 0.926 79 N CB 1.342 40.011 38.487 0.304 0.000 1.078 79 N HN 1.134 nan 8.380 nan 0.000 0.454 80 A N 1.769 124.741 122.820 0.253 0.000 2.550 80 A HA 0.518 5.967 4.320 1.881 0.000 0.295 80 A C -2.160 175.700 177.584 0.460 0.000 1.001 80 A CA -0.775 51.394 52.037 0.221 0.000 0.660 80 A CB 0.721 20.029 19.000 0.512 0.000 1.308 80 A HN 0.437 nan 8.150 nan 0.000 0.426 81 Y N -0.377 120.229 120.300 0.510 0.000 2.477 81 Y HA 0.719 6.398 4.550 1.882 0.000 0.347 81 Y C -0.420 175.578 175.900 0.165 0.000 0.981 81 Y CA -1.385 56.957 58.100 0.403 0.000 1.033 81 Y CB 2.016 40.663 38.460 0.312 0.000 1.245 81 Y HN 0.708 nan 8.280 nan 0.000 0.455 82 L N 5.096 126.323 121.223 0.006 0.000 2.316 82 L HA 0.856 6.324 4.340 1.881 0.000 0.280 82 L C -0.587 176.233 176.870 -0.084 0.000 1.006 82 L CA -0.520 54.105 54.840 -0.357 0.000 0.836 82 L CB 0.156 41.603 42.059 -1.020 0.000 1.221 82 L HN 0.905 nan 8.230 nan 0.000 0.418 83 C N 1.764 121.053 119.300 -0.018 0.000 3.336 83 C HA 0.804 6.392 4.460 1.881 0.000 0.339 83 C C -0.587 174.400 174.990 -0.005 0.000 1.468 83 C CA -1.038 58.006 59.018 0.043 0.000 1.287 83 C CB 1.266 29.154 27.740 0.247 0.000 1.682 83 C HN 0.499 nan 8.230 nan 0.000 0.451 84 V N 1.481 121.418 119.914 0.038 0.000 2.435 84 V HA 0.607 5.855 4.120 1.881 0.000 0.290 84 V C -0.814 175.354 176.094 0.124 0.000 1.030 84 V CA -0.019 62.323 62.300 0.070 0.000 0.881 84 V CB 1.186 33.045 31.823 0.059 0.000 0.983 84 V HN 0.903 nan 8.190 nan 0.000 0.445 85 Y N 3.592 123.811 120.300 -0.135 0.000 2.545 85 Y HA 0.895 6.578 4.550 1.888 0.000 0.348 85 Y C 0.081 175.580 175.900 -0.669 0.000 1.002 85 Y CA 0.059 57.849 58.100 -0.517 0.000 1.039 85 Y CB 2.341 40.503 38.460 -0.496 0.000 1.271 85 Y HN 0.800 nan 8.280 nan 0.000 0.467 86 G N 1.492 109.109 108.800 -1.972 0.000 2.427 86 G HA2 0.386 5.474 3.960 1.881 0.000 0.306 86 G HA3 0.386 5.474 3.960 1.881 0.000 0.306 86 G C -2.588 171.282 174.900 -1.716 0.000 1.280 86 G CA -0.949 43.282 45.100 -1.448 0.000 0.837 86 G HN 0.626 nan 8.290 nan 0.000 0.482 87 W N -0.271 120.677 121.300 -0.586 0.000 3.033 87 W HA 0.670 6.452 4.660 1.870 0.000 0.336 87 W C 0.235 176.737 176.519 -0.027 0.000 1.173 87 W CA -0.179 56.960 57.345 -0.344 0.000 1.185 87 W CB 2.410 31.629 29.460 -0.401 0.000 1.425 87 W HN 0.787 nan 8.180 nan 0.000 0.536 88 T N -1.292 113.346 114.554 0.141 0.000 2.907 88 T HA 0.857 6.335 4.350 1.881 0.000 0.290 88 T C -0.797 173.941 174.700 0.063 0.000 1.066 88 T CA -0.893 61.266 62.100 0.098 0.000 1.012 88 T CB 1.319 70.186 68.868 -0.002 0.000 1.184 88 T HN 0.743 nan 8.240 nan 0.000 0.522 89 V N -1.870 118.067 119.914 0.038 0.000 2.876 89 V HA 0.744 5.993 4.120 1.881 0.000 0.312 89 V C -0.599 175.495 176.094 0.001 0.000 1.085 89 V CA -0.976 61.321 62.300 -0.005 0.000 0.945 89 V CB 1.075 32.886 31.823 -0.019 0.000 1.017 89 V HN 1.145 nan 8.190 nan 0.000 0.428 90 D N 2.257 122.652 120.400 -0.008 0.000 3.082 90 D HA -0.104 5.665 4.640 1.881 0.000 0.234 90 D C -2.032 174.272 176.300 0.008 0.000 1.159 90 D CA 0.816 54.816 54.000 -0.000 0.000 0.875 90 D CB -0.164 40.635 40.800 -0.001 0.000 0.946 90 D HN 0.803 nan 8.370 nan 0.000 0.411 91 P HA 0.267 nan 4.420 nan 0.000 0.279 91 P C -0.195 177.101 177.300 -0.006 0.000 1.252 91 P CA -0.946 62.161 63.100 0.012 0.000 0.811 91 P CB 0.882 32.600 31.700 0.030 0.000 1.035 92 L N 2.723 123.946 121.223 0.000 0.000 2.433 92 L HA 0.255 5.723 4.340 1.881 0.000 0.275 92 L C -0.808 176.055 176.870 -0.011 0.000 1.128 92 L CA 0.277 55.116 54.840 -0.001 0.000 0.875 92 L CB -0.223 41.831 42.059 -0.008 0.000 1.171 92 L HN 0.077 nan 8.230 nan 0.000 0.463 93 V N 4.832 124.682 119.914 -0.107 0.000 2.851 93 V HA 0.776 6.024 4.120 1.881 0.000 0.307 93 V C -0.230 175.459 176.094 -0.675 0.000 1.129 93 V CA -0.449 61.627 62.300 -0.374 0.000 0.932 93 V CB 1.665 33.123 31.823 -0.608 0.000 1.024 93 V HN 0.941 nan 8.190 nan 0.000 0.426 94 A N 4.234 126.431 122.820 -1.039 0.000 2.324 94 A HA 0.974 6.422 4.320 1.881 0.000 0.330 94 A C -1.122 175.826 177.584 -1.059 0.000 1.165 94 A CA -0.423 50.595 52.037 -1.699 0.000 0.813 94 A CB 1.012 18.896 19.000 -1.860 0.000 1.197 94 A HN 1.339 nan 8.150 nan 0.000 0.484 95 Y N -0.927 118.696 120.300 -1.129 0.000 2.581 95 Y HA 0.783 6.466 4.550 1.888 0.000 0.345 95 Y C -1.725 173.707 175.900 -0.779 0.000 1.036 95 Y CA -1.883 55.770 58.100 -0.746 0.000 1.042 95 Y CB 1.142 39.419 38.460 -0.305 0.000 1.289 95 Y HN 0.511 nan 8.280 nan 0.000 0.471 96 Y N 2.515 122.733 120.300 -0.138 0.000 2.354 96 Y HA 0.618 6.294 4.550 1.876 0.000 0.330 96 Y C -0.977 175.062 175.900 0.231 0.000 1.011 96 Y CA -0.919 57.119 58.100 -0.104 0.000 1.099 96 Y CB 2.094 40.146 38.460 -0.680 0.000 1.179 96 Y HN 0.603 nan 8.280 nan 0.000 0.442 97 I N 4.987 125.758 120.570 0.335 0.000 2.502 97 I HA 0.280 5.578 4.170 1.881 0.000 0.276 97 I C -0.975 175.282 176.117 0.234 0.000 1.057 97 I CA -0.666 60.740 61.300 0.177 0.000 1.163 97 I CB 0.901 38.784 38.000 -0.195 0.000 1.288 97 I HN 0.259 nan 8.210 nan 0.000 0.479 98 V N 5.327 125.456 119.914 0.359 0.000 2.432 98 V HA 0.130 5.378 4.120 1.881 0.000 0.271 98 V C 0.457 176.770 176.094 0.365 0.000 1.046 98 V CA 0.020 62.517 62.300 0.328 0.000 0.945 98 V CB 1.228 33.212 31.823 0.269 0.000 0.992 98 V HN 0.603 nan 8.190 nan 0.000 0.471 99 D N 1.746 122.301 120.400 0.259 0.000 2.338 99 D HA 0.158 5.926 4.640 1.881 0.000 0.208 99 D C 0.857 177.246 176.300 0.149 0.000 0.997 99 D CA 0.800 54.929 54.000 0.216 0.000 0.880 99 D CB 0.907 41.831 40.800 0.206 0.000 0.980 99 D HN 0.565 nan 8.370 nan 0.000 0.509 100 S N -1.429 114.355 115.700 0.139 0.000 2.625 100 S HA 0.668 6.267 4.470 1.881 0.000 0.271 100 S C -2.055 172.785 174.600 0.400 0.000 1.161 100 S CA -0.895 57.311 58.200 0.010 0.000 0.820 100 S CB 0.765 63.957 63.200 -0.014 0.000 1.137 100 S HN 0.178 nan 8.310 nan 0.000 0.470 101 W N 0.137 121.703 121.300 0.442 0.000 3.005 101 W HA 0.754 6.539 4.660 1.876 0.000 0.343 101 W C 0.118 176.911 176.519 0.456 0.000 1.243 101 W CA -0.434 57.224 57.345 0.521 0.000 1.186 101 W CB 0.073 29.740 29.460 0.345 0.000 1.453 101 W HN 0.826 nan 8.180 nan 0.000 0.575 102 G N 0.486 109.663 108.800 0.629 0.000 3.078 102 G HA2 0.012 5.100 3.960 1.881 0.000 0.163 102 G HA3 0.012 5.100 3.960 1.881 0.000 0.163 102 G C 0.480 175.626 174.900 0.410 0.000 1.894 102 G CA 0.352 45.653 45.100 0.335 0.000 0.951 102 G HN 0.840 nan 8.290 nan 0.000 0.446 103 N N -2.176 116.767 118.700 0.405 0.000 2.373 103 N HA 0.123 5.991 4.740 1.881 0.000 0.181 103 N C 0.248 176.067 175.510 0.516 0.000 1.082 103 N CA -0.244 53.044 53.050 0.395 0.000 0.885 103 N CB 0.246 38.888 38.487 0.259 0.000 0.977 103 N HN 0.450 nan 8.380 nan 0.000 0.462 104 W N 1.782 123.269 121.300 0.311 0.000 2.781 104 W HA 0.442 6.228 4.660 1.876 0.000 0.333 104 W C -0.867 175.554 176.519 -0.162 0.000 1.047 104 W CA -1.299 56.107 57.345 0.102 0.000 1.236 104 W CB 1.150 30.636 29.460 0.043 0.000 1.394 104 W HN -0.234 nan 8.180 nan 0.000 0.466 105 R N 7.470 127.300 120.500 -1.117 0.000 2.347 105 R HA 0.284 5.752 4.340 1.881 0.000 0.304 105 R C -2.002 173.033 176.300 -2.110 0.000 1.072 105 R CA -1.196 53.718 56.100 -1.976 0.000 0.980 105 R CB 0.661 30.013 30.300 -1.580 0.000 0.986 105 R HN 0.247 nan 8.270 nan 0.000 0.448 106 P HA 0.119 nan 4.420 nan 0.000 0.272 106 P C -2.501 173.794 177.300 -1.675 0.000 1.240 106 P CA -1.313 60.669 63.100 -1.863 0.000 0.791 106 P CB 0.732 31.564 31.700 -1.447 0.000 0.978 107 P HA 0.175 nan 4.420 nan 0.000 0.290 107 P C 0.506 177.436 177.300 -0.618 0.000 1.519 107 P CA 0.049 62.298 63.100 -1.418 0.000 1.189 107 P CB 0.047 30.534 31.700 -2.021 0.000 1.569 108 G N -0.170 108.264 108.800 -0.609 0.000 2.182 108 G HA2 -0.033 5.056 3.960 1.881 0.000 0.248 108 G HA3 -0.033 5.056 3.960 1.881 0.000 0.248 108 G C 0.249 175.039 174.900 -0.183 0.000 1.042 108 G CA -0.001 45.013 45.100 -0.143 0.000 0.775 108 G HN 0.714 nan 8.290 nan 0.000 0.501 109 A N -1.219 121.434 122.820 -0.278 0.000 2.414 109 A HA 0.956 6.405 4.320 1.881 0.000 0.278 109 A C 0.340 177.981 177.584 0.095 0.000 1.228 109 A CA 0.246 52.242 52.037 -0.070 0.000 0.857 109 A CB 0.931 19.914 19.000 -0.027 0.000 1.389 109 A HN 0.730 nan 8.150 nan 0.000 0.452 110 T N 2.869 117.494 114.554 0.119 0.000 2.771 110 T HA 0.514 5.993 4.350 1.881 0.000 0.291 110 T C -2.491 172.248 174.700 0.066 0.000 0.954 110 T CA -0.535 61.623 62.100 0.095 0.000 1.045 110 T CB 0.673 69.559 68.868 0.031 0.000 0.917 110 T HN 0.384 nan 8.240 nan 0.000 0.484 111 P HA 0.208 nan 4.420 nan 0.000 0.269 111 P C 0.299 177.456 177.300 -0.239 0.000 1.209 111 P CA -0.249 62.572 63.100 -0.465 0.000 0.776 111 P CB 0.712 32.159 31.700 -0.422 0.000 0.876 112 K N 0.815 121.069 120.400 -0.243 0.000 2.354 112 K HA 0.382 5.830 4.320 1.881 0.000 0.194 112 K C 0.925 177.466 176.600 -0.099 0.000 1.038 112 K CA 0.102 56.316 56.287 -0.122 0.000 1.052 112 K CB 0.477 32.925 32.500 -0.087 0.000 0.861 112 K HN 0.712 nan 8.250 nan 0.000 0.535 113 G N 0.404 109.129 108.800 -0.125 0.000 2.323 113 G HA2 0.159 5.247 3.960 1.881 0.000 0.291 113 G HA3 0.159 5.247 3.960 1.881 0.000 0.291 113 G C -1.459 173.407 174.900 -0.056 0.000 1.278 113 G CA -0.594 44.466 45.100 -0.067 0.000 0.860 113 G HN -0.007 nan 8.290 nan 0.000 0.504 114 T N -2.120 112.429 114.554 -0.008 0.000 2.916 114 T HA 0.722 6.200 4.350 1.881 0.000 0.305 114 T C -1.013 173.713 174.700 0.043 0.000 1.119 114 T CA -0.536 61.583 62.100 0.032 0.000 1.008 114 T CB 2.036 70.921 68.868 0.029 0.000 1.129 114 T HN 1.419 nan 8.240 nan 0.000 0.480 115 I N 1.442 122.061 120.570 0.082 0.000 2.466 115 I HA 0.515 5.813 4.170 1.881 0.000 0.289 115 I C -0.867 175.287 176.117 0.061 0.000 1.026 115 I CA -0.504 60.793 61.300 -0.005 0.000 1.078 115 I CB 1.950 39.858 38.000 -0.154 0.000 1.249 115 I HN 0.779 nan 8.210 nan 0.000 0.429 116 T N 7.154 121.718 114.554 0.016 0.000 2.762 116 T HA 0.502 5.981 4.350 1.881 0.000 0.303 116 T C -0.683 174.029 174.700 0.020 0.000 0.977 116 T CA -0.178 61.957 62.100 0.058 0.000 0.961 116 T CB 0.668 69.556 68.868 0.033 0.000 0.944 116 T HN 0.438 nan 8.240 nan 0.000 0.481 117 V N 3.351 123.317 119.914 0.086 0.000 3.225 117 V HA 0.343 5.591 4.120 1.881 0.000 0.293 117 V C -1.355 174.815 176.094 0.127 0.000 1.405 117 V CA -0.852 61.451 62.300 0.006 0.000 1.038 117 V CB 2.214 33.910 31.823 -0.212 0.000 1.123 117 V HN 0.809 nan 8.190 nan 0.000 0.447 118 D N 3.692 124.139 120.400 0.077 0.000 2.708 118 D HA -0.163 5.605 4.640 1.881 0.000 0.236 118 D C 1.097 177.480 176.300 0.139 0.000 1.146 118 D CA 2.119 56.193 54.000 0.124 0.000 0.662 118 D CB -1.295 39.618 40.800 0.189 0.000 1.059 118 D HN 1.955 nan 8.370 nan 0.000 0.428 119 G N -1.726 107.132 108.800 0.098 0.000 2.189 119 G HA2 -0.177 4.911 3.960 1.881 0.000 0.267 119 G HA3 -0.177 4.911 3.960 1.881 0.000 0.267 119 G C 0.672 175.624 174.900 0.086 0.000 0.975 119 G CA 0.818 45.964 45.100 0.077 0.000 0.644 119 G HN 1.032 nan 8.290 nan 0.000 0.537 120 G N -2.073 106.810 108.800 0.137 0.000 3.222 120 G HA2 0.763 5.852 3.960 1.881 0.000 0.263 120 G HA3 0.763 5.852 3.960 1.881 0.000 0.263 120 G C -0.890 174.086 174.900 0.127 0.000 1.312 120 G CA 0.420 45.568 45.100 0.079 0.000 0.934 120 G HN 0.749 nan 8.290 nan 0.000 0.577 121 T N 0.093 114.678 114.554 0.051 0.000 2.881 121 T HA 0.556 6.034 4.350 1.881 0.000 0.290 121 T C -1.740 173.012 174.700 0.086 0.000 1.000 121 T CA -0.067 62.108 62.100 0.124 0.000 0.978 121 T CB 1.206 70.116 68.868 0.070 0.000 0.997 121 T HN 0.311 nan 8.240 nan 0.000 0.443 122 Y N 1.002 121.373 120.300 0.117 0.000 2.429 122 Y HA 0.420 6.097 4.550 1.879 0.000 0.342 122 Y C 0.433 176.398 175.900 0.108 0.000 1.004 122 Y CA -1.149 57.051 58.100 0.168 0.000 1.075 122 Y CB 1.313 39.938 38.460 0.274 0.000 1.214 122 Y HN 0.533 nan 8.280 nan 0.000 0.455 123 D N 3.152 123.687 120.400 0.225 0.000 2.210 123 D HA 0.408 6.177 4.640 1.881 0.000 0.249 123 D C -0.462 175.809 176.300 -0.047 0.000 1.062 123 D CA -0.019 53.970 54.000 -0.019 0.000 0.891 123 D CB 1.931 42.638 40.800 -0.154 0.000 1.186 123 D HN 0.397 nan 8.370 nan 0.000 0.432 124 I N 1.981 122.417 120.570 -0.225 0.000 2.412 124 I HA 0.305 5.603 4.170 1.881 0.000 0.296 124 I C -0.811 175.087 176.117 -0.364 0.000 0.987 124 I CA -0.648 60.629 61.300 -0.038 0.000 1.180 124 I CB 0.901 38.984 38.000 0.139 0.000 1.340 124 I HN 0.231 nan 8.210 nan 0.000 0.455 125 Y N 2.761 123.107 120.300 0.077 0.000 2.588 125 Y HA 0.485 6.164 4.550 1.881 0.000 0.343 125 Y C -0.450 175.507 175.900 0.095 0.000 1.065 125 Y CA -1.010 57.099 58.100 0.015 0.000 1.038 125 Y CB 1.741 40.121 38.460 -0.132 0.000 1.297 125 Y HN 0.427 nan 8.280 nan 0.000 0.467 126 E N 1.494 121.839 120.200 0.242 0.000 2.216 126 E HA 0.499 5.978 4.350 1.881 0.000 0.260 126 E C -1.177 175.559 176.600 0.226 0.000 0.880 126 E CA -0.532 56.014 56.400 0.244 0.000 0.765 126 E CB 1.226 30.990 29.700 0.107 0.000 1.174 126 E HN 0.775 nan 8.360 nan 0.000 0.417 127 T N 0.981 115.717 114.554 0.304 0.000 2.870 127 T HA 0.684 6.162 4.350 1.881 0.000 0.277 127 T C -0.647 174.111 174.700 0.097 0.000 1.000 127 T CA -0.915 61.291 62.100 0.176 0.000 0.982 127 T CB 1.348 70.334 68.868 0.197 0.000 1.249 127 T HN 0.298 nan 8.240 nan 0.000 0.589 128 L N 0.096 121.324 121.223 0.008 0.000 2.436 128 L HA 0.688 6.156 4.340 1.881 0.000 0.268 128 L C -1.111 175.643 176.870 -0.193 0.000 0.974 128 L CA -0.707 54.078 54.840 -0.093 0.000 0.826 128 L CB 1.978 44.004 42.059 -0.054 0.000 1.291 128 L HN 0.602 nan 8.230 nan 0.000 0.406 129 R N 4.070 124.309 120.500 -0.435 0.000 2.445 129 R HA 0.682 6.151 4.340 1.881 0.000 0.308 129 R C -1.410 174.643 176.300 -0.411 0.000 0.961 129 R CA -0.774 55.017 56.100 -0.515 0.000 0.862 129 R CB 2.029 31.734 30.300 -0.991 0.000 1.144 129 R HN 0.515 nan 8.270 nan 0.000 0.447 130 V N 4.383 124.180 119.914 -0.194 0.000 2.357 130 V HA 0.158 5.407 4.120 1.881 0.000 0.284 130 V C -0.050 176.027 176.094 -0.030 0.000 1.018 130 V CA -0.952 61.290 62.300 -0.097 0.000 0.841 130 V CB 1.191 32.982 31.823 -0.054 0.000 0.991 130 V HN 0.773 nan 8.190 nan 0.000 0.437 131 N N 3.822 122.533 118.700 0.017 0.000 2.696 131 N HA -0.156 5.712 4.740 1.881 0.000 0.256 131 N C -0.083 175.480 175.510 0.089 0.000 1.031 131 N CA 0.823 53.910 53.050 0.062 0.000 0.730 131 N CB -0.490 38.022 38.487 0.041 0.000 0.894 131 N HN 0.740 nan 8.380 nan 0.000 0.544 132 Q N -0.554 119.336 119.800 0.150 0.000 2.418 132 Q HA 0.589 6.057 4.340 1.881 0.000 0.276 132 Q C -2.295 173.857 176.000 0.254 0.000 1.081 132 Q CA -1.482 54.438 55.803 0.195 0.000 0.864 132 Q CB 1.272 30.121 28.738 0.185 0.000 1.384 132 Q HN 0.100 nan 8.270 nan 0.000 0.467 133 P HA 0.074 nan 4.420 nan 0.000 0.271 133 P C -0.580 176.716 177.300 -0.008 0.000 1.218 133 P CA 0.204 63.357 63.100 0.088 0.000 0.780 133 P CB 0.958 32.727 31.700 0.115 0.000 0.901 134 S N 0.933 116.490 115.700 -0.239 0.000 2.727 134 S HA 0.344 5.942 4.470 1.881 0.000 0.278 134 S C 1.131 175.242 174.600 -0.815 0.000 1.186 134 S CA -0.724 57.121 58.200 -0.591 0.000 0.836 134 S CB 0.153 62.934 63.200 -0.698 0.000 1.186 134 S HN 0.377 nan 8.310 nan 0.000 0.499 135 I N -1.768 117.960 120.570 -1.405 0.000 2.756 135 I HA 0.257 5.556 4.170 1.881 0.000 0.262 135 I C 0.883 176.553 176.117 -0.746 0.000 1.225 135 I CA 0.791 61.369 61.300 -1.204 0.000 1.472 135 I CB -0.344 36.521 38.000 -1.891 0.000 1.094 135 I HN 0.241 nan 8.210 nan 0.000 0.454 136 K N 2.105 122.133 120.400 -0.620 0.000 2.618 136 K HA 0.449 5.897 4.320 1.881 0.000 0.207 136 K C 0.513 176.973 176.600 -0.233 0.000 1.058 136 K CA 0.429 56.500 56.287 -0.360 0.000 1.086 136 K CB 0.478 32.788 32.500 -0.316 0.000 0.827 136 K HN 0.558 nan 8.250 nan 0.000 0.481 137 G N 1.258 109.926 108.800 -0.219 0.000 2.627 137 G HA2 -0.220 4.869 3.960 1.881 0.000 0.214 137 G HA3 -0.220 4.869 3.960 1.881 0.000 0.214 137 G C -0.539 174.330 174.900 -0.053 0.000 1.331 137 G CA -0.971 44.067 45.100 -0.104 0.000 0.891 137 G HN 0.085 nan 8.290 nan 0.000 0.539 138 I N 1.739 122.314 120.570 0.008 0.000 2.578 138 I HA 0.460 5.759 4.170 1.881 0.000 0.286 138 I C 1.079 177.241 176.117 0.074 0.000 1.126 138 I CA 1.201 62.536 61.300 0.059 0.000 1.380 138 I CB -0.593 37.442 38.000 0.059 0.000 1.408 138 I HN 1.381 nan 8.210 nan 0.000 0.532 139 A N 5.458 128.371 122.820 0.155 0.000 2.602 139 A HA 0.795 6.244 4.320 1.881 0.000 0.290 139 A C -0.464 177.303 177.584 0.305 0.000 1.114 139 A CA -0.530 51.625 52.037 0.196 0.000 0.683 139 A CB 1.611 20.713 19.000 0.169 0.000 1.281 139 A HN 0.509 nan 8.150 nan 0.000 0.416 140 T N 1.515 116.208 114.554 0.231 0.000 2.797 140 T HA 0.719 6.197 4.350 1.881 0.000 0.279 140 T C -1.017 173.819 174.700 0.226 0.000 0.991 140 T CA 0.102 62.268 62.100 0.111 0.000 0.979 140 T CB 0.063 68.948 68.868 0.029 0.000 0.943 140 T HN 0.973 nan 8.240 nan 0.000 0.444 141 F N -0.030 119.926 119.950 0.010 0.000 2.713 141 F HA 0.720 6.375 4.527 1.880 0.000 0.311 141 F C -0.987 174.788 175.800 -0.043 0.000 1.141 141 F CA -1.597 56.392 58.000 -0.017 0.000 0.939 141 F CB 0.887 39.887 39.000 -0.000 0.000 1.325 141 F HN 0.016 nan 8.300 nan 0.000 0.453 142 K N 1.188 121.618 120.400 0.050 0.000 2.087 142 K HA 0.469 5.917 4.320 1.881 0.000 0.255 142 K C -1.051 175.483 176.600 -0.110 0.000 0.988 142 K CA -0.559 55.707 56.287 -0.036 0.000 0.915 142 K CB 1.391 33.913 32.500 0.036 0.000 1.043 142 K HN 0.845 nan 8.250 nan 0.000 0.457 143 Q N 1.309 121.064 119.800 -0.075 0.000 2.337 143 Q HA 0.376 5.845 4.340 1.881 0.000 0.266 143 Q C -1.113 174.841 176.000 -0.077 0.000 1.023 143 Q CA -0.806 54.875 55.803 -0.204 0.000 0.829 143 Q CB 1.524 30.205 28.738 -0.094 0.000 1.306 143 Q HN 0.302 nan 8.270 nan 0.000 0.449 144 Y N 0.799 120.813 120.300 -0.476 0.000 2.352 144 Y HA 0.469 6.148 4.550 1.882 0.000 0.339 144 Y C -0.856 174.606 175.900 -0.731 0.000 0.992 144 Y CA -1.624 56.089 58.100 -0.645 0.000 1.100 144 Y CB 0.871 38.659 38.460 -1.121 0.000 1.192 144 Y HN 0.569 nan 8.280 nan 0.000 0.458 145 W N 0.313 121.474 121.300 -0.233 0.000 2.936 145 W HA 0.696 6.484 4.660 1.881 0.000 0.338 145 W C -0.719 175.971 176.519 0.283 0.000 1.121 145 W CA -0.714 56.672 57.345 0.068 0.000 1.209 145 W CB 1.988 31.508 29.460 0.100 0.000 1.420 145 W HN 0.195 nan 8.180 nan 0.000 0.516 146 S N 1.573 117.709 115.700 0.727 0.000 2.756 146 S HA 0.593 6.191 4.470 1.881 0.000 0.303 146 S C -1.253 173.751 174.600 0.673 0.000 1.135 146 S CA -0.651 57.965 58.200 0.692 0.000 1.066 146 S CB 1.035 64.576 63.200 0.568 0.000 1.008 146 S HN 0.202 nan 8.310 nan 0.000 0.482 147 V N 4.266 124.553 119.914 0.622 0.000 2.378 147 V HA 0.426 5.674 4.120 1.881 0.000 0.288 147 V C 0.516 176.763 176.094 0.255 0.000 1.016 147 V CA -0.876 61.663 62.300 0.397 0.000 0.840 147 V CB 1.253 33.139 31.823 0.104 0.000 0.994 147 V HN 0.743 nan 8.190 nan 0.000 0.431 148 R N 2.757 123.279 120.500 0.037 0.000 2.640 148 R HA 0.116 5.584 4.340 1.881 0.000 0.270 148 R C 1.284 177.600 176.300 0.025 0.000 1.024 148 R CA 0.229 56.090 56.100 -0.398 0.000 1.085 148 R CB 0.502 30.537 30.300 -0.442 0.000 0.963 148 R HN 0.593 nan 8.270 nan 0.000 0.426 149 R N 0.361 120.854 120.500 -0.012 0.000 2.193 149 R HA -0.015 5.454 4.340 1.881 0.000 0.213 149 R C 0.197 176.601 176.300 0.173 0.000 1.055 149 R CA 1.025 57.183 56.100 0.097 0.000 0.995 149 R CB 0.256 30.583 30.300 0.045 0.000 0.893 149 R HN 0.643 nan 8.270 nan 0.000 0.459 150 S N -0.204 115.553 115.700 0.095 0.000 2.548 150 S HA 0.387 5.985 4.470 1.881 0.000 0.286 150 S C -0.788 173.780 174.600 -0.052 0.000 1.098 150 S CA -1.129 57.104 58.200 0.054 0.000 0.930 150 S CB 2.533 65.744 63.200 0.018 0.000 1.070 150 S HN -0.080 nan 8.310 nan 0.000 0.480 151 K N 1.478 121.738 120.400 -0.233 0.000 2.355 151 K HA 0.336 5.784 4.320 1.881 0.000 0.270 151 K C 0.325 176.853 176.600 -0.120 0.000 1.003 151 K CA -0.084 56.003 56.287 -0.333 0.000 0.957 151 K CB 0.387 32.600 32.500 -0.478 0.000 0.939 151 K HN 0.810 nan 8.250 nan 0.000 0.482 152 R N -0.958 119.514 120.500 -0.046 0.000 2.764 152 R HA 0.358 5.826 4.340 1.881 0.000 0.270 152 R C -0.422 175.924 176.300 0.076 0.000 1.014 152 R CA -0.917 55.194 56.100 0.018 0.000 0.904 152 R CB 1.172 31.495 30.300 0.038 0.000 1.236 152 R HN 0.588 nan 8.270 nan 0.000 0.466 153 T N -2.467 112.132 114.554 0.076 0.000 3.337 153 T HA 0.312 5.790 4.350 1.881 0.000 0.299 153 T C -0.450 174.212 174.700 -0.064 0.000 0.998 153 T CA 0.144 62.316 62.100 0.120 0.000 0.948 153 T CB -0.324 68.632 68.868 0.146 0.000 1.170 153 T HN 0.780 nan 8.240 nan 0.000 0.508 154 S N -1.403 114.122 115.700 -0.291 0.000 2.578 154 S HA 0.876 6.474 4.470 1.881 0.000 0.272 154 S C -0.108 174.153 174.600 -0.564 0.000 1.145 154 S CA -0.288 57.428 58.200 -0.807 0.000 0.835 154 S CB 1.388 64.368 63.200 -0.367 0.000 1.104 154 S HN 1.507 nan 8.310 nan 0.000 0.458 155 G N 0.357 108.781 108.800 -0.627 0.000 2.302 155 G HA2 0.377 5.465 3.960 1.881 0.000 0.264 155 G HA3 0.377 5.465 3.960 1.881 0.000 0.264 155 G C -1.201 173.679 174.900 -0.033 0.000 1.335 155 G CA -0.135 44.852 45.100 -0.188 0.000 0.982 155 G HN 1.154 nan 8.290 nan 0.000 0.473 156 T N 0.565 115.181 114.554 0.103 0.000 2.823 156 T HA 0.662 6.140 4.350 1.881 0.000 0.279 156 T C -0.217 174.607 174.700 0.206 0.000 0.998 156 T CA -0.089 62.104 62.100 0.155 0.000 0.994 156 T CB 1.325 70.246 68.868 0.088 0.000 0.960 156 T HN 0.505 nan 8.240 nan 0.000 0.448 157 I N 2.670 123.357 120.570 0.197 0.000 2.359 157 I HA 0.200 5.499 4.170 1.881 0.000 0.284 157 I C 0.269 176.410 176.117 0.040 0.000 1.018 157 I CA -0.411 60.967 61.300 0.131 0.000 1.173 157 I CB 1.319 39.364 38.000 0.076 0.000 1.326 157 I HN 0.535 nan 8.210 nan 0.000 0.462 158 S N 5.377 121.087 115.700 0.017 0.000 3.065 158 S HA 0.053 5.652 4.470 1.881 0.000 0.311 158 S C 1.586 176.096 174.600 -0.150 0.000 1.204 158 S CA -0.485 57.674 58.200 -0.068 0.000 1.040 158 S CB 0.297 63.444 63.200 -0.088 0.000 1.436 158 S HN 0.467 nan 8.310 nan 0.000 0.532 159 V N 3.022 122.795 119.914 -0.234 0.000 2.252 159 V HA -0.228 5.021 4.120 1.881 0.000 0.249 159 V C 2.384 177.931 176.094 -0.912 0.000 1.056 159 V CA 2.216 64.187 62.300 -0.549 0.000 1.022 159 V CB -0.930 30.568 31.823 -0.541 0.000 0.641 159 V HN 0.731 nan 8.190 nan 0.000 0.445 160 S N 0.173 115.480 115.700 -0.655 0.000 2.419 160 S HA -0.206 5.393 4.470 1.881 0.000 0.235 160 S C 1.792 176.130 174.600 -0.437 0.000 1.019 160 S CA 1.515 59.393 58.200 -0.536 0.000 0.982 160 S CB -0.547 62.558 63.200 -0.160 0.000 0.789 160 S HN 0.643 nan 8.310 nan 0.000 0.490 161 N N 1.373 119.833 118.700 -0.400 0.000 2.043 161 N HA -0.103 5.766 4.740 1.881 0.000 0.193 161 N C 1.527 176.686 175.510 -0.585 0.000 1.037 161 N CA 1.410 54.214 53.050 -0.410 0.000 0.851 161 N CB -0.646 37.591 38.487 -0.417 0.000 1.027 161 N HN 0.542 nan 8.380 nan 0.000 0.422 162 H N -0.466 118.172 119.070 -0.720 0.000 2.319 162 H HA -0.094 5.592 4.556 1.883 0.000 0.299 162 H C 1.709 176.252 175.328 -1.309 0.000 1.092 162 H CA 1.203 56.628 56.048 -1.039 0.000 1.302 162 H CB -0.362 28.693 29.762 -1.178 0.000 1.373 162 H HN 0.180 nan 8.280 nan 0.000 0.497 163 F N 1.384 120.685 119.950 -1.081 0.000 2.069 163 F HA -0.162 5.492 4.527 1.878 0.000 0.298 163 F C 2.661 178.164 175.800 -0.497 0.000 1.113 163 F CA 0.958 58.420 58.000 -0.897 0.000 1.214 163 F CB -0.943 37.413 39.000 -1.073 0.000 0.978 163 F HN 0.045 nan 8.300 nan 0.000 0.474 164 R N -0.008 120.376 120.500 -0.194 0.000 2.127 164 R HA -0.118 5.350 4.340 1.881 0.000 0.238 164 R C 2.328 178.580 176.300 -0.081 0.000 1.134 164 R CA 1.244 57.311 56.100 -0.055 0.000 0.975 164 R CB -0.736 29.541 30.300 -0.038 0.000 0.865 164 R HN 0.286 nan 8.270 nan 0.000 0.447 165 A N 0.500 123.204 122.820 -0.193 0.000 1.929 165 A HA -0.124 5.324 4.320 1.881 0.000 0.216 165 A C 1.547 179.155 177.584 0.039 0.000 1.176 165 A CA 0.672 52.641 52.037 -0.113 0.000 0.628 165 A CB -0.545 18.331 19.000 -0.206 0.000 0.816 165 A HN 0.332 nan 8.150 nan 0.000 0.444 166 W N 0.484 121.750 121.300 -0.056 0.000 2.335 166 W HA -0.113 5.673 4.660 1.877 0.000 0.311 166 W C 2.174 178.612 176.519 -0.135 0.000 1.213 166 W CA 1.072 58.345 57.345 -0.120 0.000 1.274 166 W CB -1.222 28.155 29.460 -0.138 0.000 1.148 166 W HN 0.521 nan 8.180 nan 0.000 0.498 167 E N -0.183 120.101 120.200 0.141 0.000 2.077 167 E HA -0.205 5.273 4.350 1.881 0.000 0.193 167 E C 2.032 178.658 176.600 0.043 0.000 0.989 167 E CA 1.048 57.498 56.400 0.083 0.000 0.800 167 E CB -0.634 29.135 29.700 0.116 0.000 0.746 167 E HN 0.249 nan 8.360 nan 0.000 0.452 168 N N 1.107 119.827 118.700 0.034 0.000 2.149 168 N HA -0.164 5.704 4.740 1.881 0.000 0.188 168 N C 1.605 177.120 175.510 0.008 0.000 1.019 168 N CA 0.806 53.864 53.050 0.013 0.000 0.857 168 N CB 0.024 38.510 38.487 -0.002 0.000 0.997 168 N HN 0.173 nan 8.380 nan 0.000 0.426 169 L N -0.268 120.963 121.223 0.014 0.000 2.610 169 L HA 0.112 5.580 4.340 1.881 0.000 0.232 169 L C 1.491 178.346 176.870 -0.025 0.000 1.149 169 L CA 0.603 55.439 54.840 -0.006 0.000 0.872 169 L CB -0.280 41.775 42.059 -0.007 0.000 0.992 169 L HN 0.360 nan 8.230 nan 0.000 0.447 170 G N -0.195 108.593 108.800 -0.020 0.000 2.176 170 G HA2 -0.290 4.798 3.960 1.881 0.000 0.232 170 G HA3 -0.290 4.798 3.960 1.881 0.000 0.232 170 G C 0.239 175.106 174.900 -0.053 0.000 0.986 170 G CA -0.279 44.806 45.100 -0.025 0.000 0.643 170 G HN 0.264 nan 8.290 nan 0.000 0.522 171 M N 2.087 121.609 119.600 -0.131 0.000 2.184 171 M HA 0.309 5.918 4.480 1.881 0.000 0.351 171 M C 0.153 176.401 176.300 -0.086 0.000 1.395 171 M CA -0.292 54.826 55.300 -0.302 0.000 1.117 171 M CB 0.421 32.493 32.600 -0.880 0.000 1.708 171 M HN 0.078 nan 8.290 nan 0.000 0.468 172 N N 4.326 123.077 118.700 0.084 0.000 2.520 172 N HA 0.373 6.241 4.740 1.881 0.000 0.273 172 N C -0.887 174.778 175.510 0.258 0.000 1.155 172 N CA 0.381 53.519 53.050 0.147 0.000 0.967 172 N CB 1.014 39.575 38.487 0.124 0.000 1.092 172 N HN 0.618 nan 8.380 nan 0.000 0.457 173 M N 0.816 120.518 119.600 0.169 0.000 2.383 173 M HA 0.390 5.998 4.480 1.881 0.000 0.325 173 M C 0.913 177.240 176.300 0.044 0.000 1.092 173 M CA -0.744 54.627 55.300 0.118 0.000 0.961 173 M CB 2.186 34.830 32.600 0.072 0.000 1.672 173 M HN 0.532 nan 8.290 nan 0.000 0.438 174 G N 1.898 110.703 108.800 0.009 0.000 2.714 174 G HA2 0.413 5.501 3.960 1.881 0.000 0.197 174 G HA3 0.413 5.501 3.960 1.881 0.000 0.197 174 G C -0.484 174.407 174.900 -0.015 0.000 1.449 174 G CA -0.505 44.596 45.100 0.002 0.000 1.065 174 G HN 0.463 nan 8.290 nan 0.000 0.575 175 K N 0.900 121.296 120.400 -0.006 0.000 2.298 175 K HA 0.254 5.702 4.320 1.881 0.000 0.280 175 K C 0.411 177.019 176.600 0.013 0.000 1.032 175 K CA -0.398 55.882 56.287 -0.011 0.000 0.958 175 K CB 0.799 33.303 32.500 0.007 0.000 0.978 175 K HN 0.181 nan 8.250 nan 0.000 0.472 176 M N 3.135 122.710 119.600 -0.043 0.000 2.252 176 M HA -0.040 5.568 4.480 1.881 0.000 0.348 176 M C 1.038 177.460 176.300 0.203 0.000 1.334 176 M CA 0.420 55.709 55.300 -0.018 0.000 1.071 176 M CB -0.435 31.928 32.600 -0.396 0.000 1.763 176 M HN 0.662 nan 8.290 nan 0.000 0.452 177 Y N 1.712 122.120 120.300 0.181 0.000 2.559 177 Y HA 0.267 5.941 4.550 1.874 0.000 0.279 177 Y C 0.426 176.510 175.900 0.305 0.000 1.117 177 Y CA 0.501 58.718 58.100 0.195 0.000 1.263 177 Y CB 0.932 39.433 38.460 0.068 0.000 1.230 177 Y HN 0.745 nan 8.280 nan 0.000 0.528 178 E N -0.126 120.377 120.200 0.505 0.000 2.388 178 E HA 0.445 5.923 4.350 1.881 0.000 0.282 178 E C -2.303 174.552 176.600 0.426 0.000 1.026 178 E CA -0.698 55.923 56.400 0.367 0.000 0.820 178 E CB 1.994 31.857 29.700 0.271 0.000 1.226 178 E HN -0.101 nan 8.360 nan 0.000 0.432 179 V N 2.204 122.360 119.914 0.404 0.000 2.569 179 V HA 0.955 6.204 4.120 1.881 0.000 0.301 179 V C -1.675 174.568 176.094 0.248 0.000 1.044 179 V CA 0.342 62.879 62.300 0.396 0.000 0.874 179 V CB 1.250 33.379 31.823 0.511 0.000 1.002 179 V HN 0.843 nan 8.190 nan 0.000 0.424 180 A N 6.597 129.540 122.820 0.205 0.000 2.566 180 A HA 0.642 6.090 4.320 1.881 0.000 0.297 180 A C -1.457 176.237 177.584 0.185 0.000 1.059 180 A CA -0.561 51.597 52.037 0.202 0.000 0.691 180 A CB 1.690 20.806 19.000 0.194 0.000 1.282 180 A HN 1.061 nan 8.150 nan 0.000 0.401 181 L N 2.266 123.601 121.223 0.188 0.000 2.477 181 L HA 0.471 5.939 4.340 1.881 0.000 0.272 181 L C -0.488 176.524 176.870 0.236 0.000 1.157 181 L CA 1.255 56.179 54.840 0.139 0.000 0.889 181 L CB 0.144 42.273 42.059 0.117 0.000 1.158 181 L HN 0.808 nan 8.230 nan 0.000 0.473 182 T N 4.386 119.045 114.554 0.175 0.000 2.900 182 T HA 0.536 6.014 4.350 1.881 0.000 0.295 182 T C -0.621 174.198 174.700 0.198 0.000 1.044 182 T CA -0.428 61.788 62.100 0.193 0.000 0.995 182 T CB 2.322 71.235 68.868 0.075 0.000 1.072 182 T HN 0.336 nan 8.240 nan 0.000 0.473 183 V N 2.516 122.597 119.914 0.279 0.000 2.409 183 V HA 0.508 5.756 4.120 1.881 0.000 0.291 183 V C -0.128 176.038 176.094 0.120 0.000 1.020 183 V CA -0.677 61.776 62.300 0.255 0.000 0.848 183 V CB 1.557 33.605 31.823 0.376 0.000 0.990 183 V HN 0.874 nan 8.190 nan 0.000 0.430 184 E N 2.957 123.184 120.200 0.045 0.000 2.199 184 E HA 0.709 6.187 4.350 1.881 0.000 0.269 184 E C -0.224 176.186 176.600 -0.317 0.000 0.899 184 E CA -0.534 55.785 56.400 -0.136 0.000 0.772 184 E CB 2.019 31.739 29.700 0.032 0.000 1.155 184 E HN 0.808 nan 8.360 nan 0.000 0.408 185 G N 2.602 111.070 108.800 -0.554 0.000 2.452 185 G HA2 0.405 5.493 3.960 1.881 0.000 0.324 185 G HA3 0.405 5.493 3.960 1.881 0.000 0.324 185 G C -1.984 172.843 174.900 -0.123 0.000 1.214 185 G CA -0.429 44.370 45.100 -0.501 0.000 0.947 185 G HN 0.458 nan 8.290 nan 0.000 0.478 186 Y N 1.087 121.334 120.300 -0.087 0.000 2.329 186 Y HA 0.354 6.029 4.550 1.876 0.000 0.328 186 Y C 0.615 176.537 175.900 0.037 0.000 0.992 186 Y CA -0.502 57.573 58.100 -0.042 0.000 1.151 186 Y CB 1.334 39.744 38.460 -0.084 0.000 1.150 186 Y HN 0.777 nan 8.280 nan 0.000 0.450 187 Q N 3.409 122.911 119.800 -0.497 0.000 2.443 187 Q HA -0.209 5.260 4.340 1.881 0.000 0.337 187 Q C -0.667 175.289 176.000 -0.073 0.000 1.401 187 Q CA 1.337 56.926 55.803 -0.356 0.000 0.943 187 Q CB -1.333 27.058 28.738 -0.578 0.000 1.177 187 Q HN 0.771 nan 8.270 nan 0.000 0.394 188 S N -2.681 113.069 115.700 0.083 0.000 2.683 188 S HA 0.762 6.361 4.470 1.881 0.000 0.269 188 S C -0.781 173.962 174.600 0.237 0.000 1.165 188 S CA -0.625 57.670 58.200 0.159 0.000 0.840 188 S CB 2.151 65.496 63.200 0.242 0.000 1.169 188 S HN 0.130 nan 8.310 nan 0.000 0.490 189 S N -1.057 114.661 115.700 0.030 0.000 2.671 189 S HA 1.050 6.649 4.470 1.881 0.000 0.299 189 S C 0.096 174.232 174.600 -0.774 0.000 1.116 189 S CA -0.313 57.683 58.200 -0.340 0.000 0.912 189 S CB 1.385 64.443 63.200 -0.236 0.000 1.130 189 S HN 1.780 nan 8.310 nan 0.000 0.501 190 G N 0.374 108.301 108.800 -1.454 0.000 2.315 190 G HA2 0.543 5.631 3.960 1.881 0.000 0.294 190 G HA3 0.543 5.631 3.960 1.881 0.000 0.294 190 G C -1.473 172.584 174.900 -1.405 0.000 1.300 190 G CA -0.126 44.128 45.100 -1.411 0.000 0.843 190 G HN 1.290 nan 8.290 nan 0.000 0.527 191 S N -1.620 113.583 115.700 -0.828 0.000 2.607 191 S HA 1.000 6.598 4.470 1.881 0.000 0.273 191 S C -0.568 174.009 174.600 -0.039 0.000 1.148 191 S CA -0.002 57.986 58.200 -0.354 0.000 0.833 191 S CB 1.736 64.820 63.200 -0.195 0.000 1.130 191 S HN 2.569 nan 8.310 nan 0.000 0.470 192 A N 0.943 123.836 122.820 0.123 0.000 2.547 192 A HA 0.746 6.194 4.320 1.881 0.000 0.297 192 A C -1.382 176.239 177.584 0.062 0.000 1.056 192 A CA -0.726 51.433 52.037 0.204 0.000 0.688 192 A CB 1.259 20.497 19.000 0.397 0.000 1.282 192 A HN 0.927 nan 8.150 nan 0.000 0.400 193 N N 1.911 120.642 118.700 0.051 0.000 2.483 193 N HA 0.441 6.310 4.740 1.881 0.000 0.267 193 N C -1.346 174.105 175.510 -0.097 0.000 0.998 193 N CA -0.353 52.687 53.050 -0.018 0.000 0.918 193 N CB 1.407 39.932 38.487 0.065 0.000 1.215 193 N HN 0.310 nan 8.380 nan 0.000 0.500 194 V N 6.206 125.906 119.914 -0.357 0.000 2.313 194 V HA 0.038 5.286 4.120 1.881 0.000 0.252 194 V C 0.436 176.324 176.094 -0.344 0.000 1.112 194 V CA -0.279 61.723 62.300 -0.496 0.000 0.984 194 V CB -0.981 30.272 31.823 -0.951 0.000 1.157 194 V HN 0.674 nan 8.190 nan 0.000 0.493 195 Y N 2.203 122.427 120.300 -0.126 0.000 2.544 195 Y HA 0.380 6.059 4.550 1.881 0.000 0.286 195 Y C 1.003 176.872 175.900 -0.052 0.000 1.141 195 Y CA 0.074 58.128 58.100 -0.078 0.000 1.299 195 Y CB 0.155 38.600 38.460 -0.026 0.000 1.030 195 Y HN 0.483 nan 8.280 nan 0.000 0.543 196 S N 0.892 116.426 115.700 -0.276 0.000 2.546 196 S HA 0.590 6.188 4.470 1.881 0.000 0.272 196 S C -1.885 172.658 174.600 -0.094 0.000 1.140 196 S CA -0.763 57.384 58.200 -0.088 0.000 0.920 196 S CB 1.304 64.487 63.200 -0.028 0.000 1.083 196 S HN 0.440 nan 8.310 nan 0.000 0.476 197 N N 2.053 120.735 118.700 -0.030 0.000 3.466 197 N HA 0.237 6.105 4.740 1.881 0.000 0.217 197 N C -2.048 173.473 175.510 0.019 0.000 1.265 197 N CA -0.122 52.937 53.050 0.016 0.000 0.887 197 N CB 1.182 39.647 38.487 -0.036 0.000 1.626 197 N HN 0.438 nan 8.380 nan 0.000 0.700 198 T N 2.983 117.622 114.554 0.143 0.000 2.890 198 T HA 0.393 5.871 4.350 1.881 0.000 0.295 198 T C -0.870 173.986 174.700 0.260 0.000 0.993 198 T CA -0.416 61.831 62.100 0.244 0.000 0.979 198 T CB 0.924 69.902 68.868 0.184 0.000 0.967 198 T HN 0.414 nan 8.240 nan 0.000 0.441 199 L N 4.431 125.868 121.223 0.357 0.000 2.265 199 L HA 0.592 6.060 4.340 1.881 0.000 0.288 199 L C -0.183 176.774 176.870 0.145 0.000 1.058 199 L CA -0.114 54.865 54.840 0.232 0.000 0.809 199 L CB 0.290 42.491 42.059 0.236 0.000 1.179 199 L HN 0.499 nan 8.230 nan 0.000 0.429 200 R N 5.715 126.282 120.500 0.112 0.000 2.589 200 R HA 0.639 6.107 4.340 1.881 0.000 0.293 200 R C -1.087 175.257 176.300 0.074 0.000 0.963 200 R CA -0.728 55.421 56.100 0.081 0.000 0.905 200 R CB 1.871 32.213 30.300 0.071 0.000 1.144 200 R HN 0.643 nan 8.270 nan 0.000 0.459 201 I N 3.318 123.927 120.570 0.066 0.000 2.420 201 I HA 0.150 5.448 4.170 1.881 0.000 0.282 201 I C -0.368 175.780 176.117 0.053 0.000 1.019 201 I CA -0.548 60.797 61.300 0.075 0.000 1.130 201 I CB 1.435 39.497 38.000 0.103 0.000 1.262 201 I HN 0.684 nan 8.210 nan 0.000 0.454 202 N N 4.949 123.674 118.700 0.041 0.000 2.754 202 N HA -0.179 5.689 4.740 1.881 0.000 0.248 202 N C 0.939 176.466 175.510 0.027 0.000 1.093 202 N CA 1.288 54.356 53.050 0.029 0.000 0.699 202 N CB -1.028 37.475 38.487 0.028 0.000 1.016 202 N HN 1.135 nan 8.380 nan 0.000 0.552 203 G N -1.265 107.553 108.800 0.030 0.000 2.184 203 G HA2 -0.367 4.721 3.960 1.881 0.000 0.264 203 G HA3 -0.367 4.721 3.960 1.881 0.000 0.264 203 G C -0.028 174.893 174.900 0.036 0.000 0.975 203 G CA 0.617 45.736 45.100 0.031 0.000 0.642 203 G HN 0.624 nan 8.290 nan 0.000 0.536 204 N N 2.316 121.039 118.700 0.037 0.000 2.425 204 N HA 0.532 6.400 4.740 1.881 0.000 0.268 204 N C -2.610 172.926 175.510 0.043 0.000 0.991 204 N CA -1.514 51.558 53.050 0.037 0.000 0.931 204 N CB 1.947 40.451 38.487 0.029 0.000 1.130 204 N HN 0.100 nan 8.380 nan 0.000 0.493 205 P HA 0.013 nan 4.420 nan 0.000 0.271 205 P C -0.413 176.906 177.300 0.033 0.000 1.218 205 P CA -0.430 62.713 63.100 0.072 0.000 0.780 205 P CB 0.748 32.508 31.700 0.101 0.000 0.901 206 L N 2.593 123.808 121.223 -0.014 0.000 2.534 206 L HA 0.025 5.494 4.340 1.881 0.000 0.271 206 L C 0.862 177.693 176.870 -0.066 0.000 1.178 206 L CA 0.786 55.540 54.840 -0.144 0.000 0.907 206 L CB -0.349 41.414 42.059 -0.493 0.000 1.164 206 L HN 0.432 nan 8.230 nan 0.000 0.482 207 S N 1.978 117.649 115.700 -0.047 0.000 2.563 207 S HA 0.440 6.039 4.470 1.881 0.000 0.284 207 S C 0.258 174.871 174.600 0.022 0.000 1.331 207 S CA -0.237 57.964 58.200 0.003 0.000 1.047 207 S CB 0.601 63.799 63.200 -0.004 0.000 0.859 207 S HN 0.751 nan 8.310 nan 0.000 0.514 208 T N 0.000 114.593 114.554 0.065 0.000 3.816 208 T HA 0.000 5.478 4.350 1.881 0.000 0.228 208 T CA 0.000 62.152 62.100 0.086 0.000 1.349 208 T CB 0.000 68.962 68.868 0.157 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658