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 1joe_1_C DATA FIRST_RESID 9 DATA SEQUENCE VDHTKMNAPA VRIAKTMLTP KGDNITVFDL RFCIPNKEIL SPKGIHTLEH DATA SEQUENCE LFAGFMRDHL NGDSIEIIDI SPMGCRTGFY MSLIGTPNEQ KVSEAWLASM DATA SEQUENCE QDVLGVQDQA SIPELNIYQC GSYTEHSLED AHEIAKNVIA RGIGVNKN 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.190 176.094 0.160 0.000 1.182 9 V CA 0.000 62.355 62.300 0.092 0.000 1.235 9 V CB 0.000 31.864 31.823 0.069 0.000 1.184 10 D N 2.861 123.342 120.400 0.135 0.000 2.193 10 D HA 0.529 5.169 4.640 -0.000 0.000 0.244 10 D C 0.452 176.866 176.300 0.191 0.000 1.064 10 D CA -0.228 53.887 54.000 0.192 0.000 0.845 10 D CB 1.240 42.104 40.800 0.108 0.000 1.148 10 D HN 0.657 nan 8.370 nan 0.000 0.464 11 H N 0.934 120.027 119.070 0.039 0.000 2.547 11 H HA 0.100 4.656 4.556 -0.000 0.000 0.266 11 H C 1.218 176.568 175.328 0.036 0.000 0.988 11 H CA 0.850 56.923 56.048 0.041 0.000 1.147 11 H CB 0.140 29.925 29.762 0.039 0.000 1.365 11 H HN 0.340 nan 8.280 nan 0.000 0.589 12 T N -2.712 111.923 114.554 0.134 0.000 3.145 12 T HA 0.174 4.524 4.350 -0.000 0.000 0.255 12 T C 0.858 175.592 174.700 0.057 0.000 1.039 12 T CA -0.243 61.908 62.100 0.085 0.000 0.928 12 T CB 0.194 69.103 68.868 0.067 0.000 1.029 12 T HN 0.113 nan 8.240 nan 0.000 0.554 13 K N 0.101 120.531 120.400 0.050 0.000 2.520 13 K HA 0.471 4.791 4.320 -0.000 0.000 0.206 13 K C 0.091 176.705 176.600 0.024 0.000 1.122 13 K CA -0.111 56.196 56.287 0.033 0.000 1.045 13 K CB 0.467 32.986 32.500 0.031 0.000 0.932 13 K HN 0.295 nan 8.250 nan 0.000 0.571 14 M N 1.918 121.529 119.600 0.019 0.000 2.227 14 M HA 0.217 4.697 4.480 -0.000 0.000 0.316 14 M C -0.110 176.202 176.300 0.020 0.000 1.144 14 M CA -0.142 55.163 55.300 0.008 0.000 1.121 14 M CB 0.619 33.204 32.600 -0.026 0.000 1.440 14 M HN 0.158 nan 8.290 nan 0.000 0.473 15 N N 0.591 119.304 118.700 0.022 0.000 2.469 15 N HA 0.866 5.606 4.740 -0.000 0.000 0.286 15 N C -1.810 173.718 175.510 0.029 0.000 1.275 15 N CA -0.911 52.151 53.050 0.020 0.000 0.790 15 N CB 1.906 40.397 38.487 0.006 0.000 1.446 15 N HN 0.675 nan 8.380 nan 0.000 0.501 16 A N 0.018 122.850 122.820 0.020 0.000 2.574 16 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 16 A C -3.043 174.524 177.584 -0.028 0.000 1.062 16 A CA -1.117 50.935 52.037 0.025 0.000 0.686 16 A CB 1.384 20.437 19.000 0.089 0.000 1.285 16 A HN 0.506 nan 8.150 nan 0.000 0.403 17 P HA 0.619 nan 4.420 nan 0.000 0.279 17 P C -0.381 176.766 177.300 -0.255 0.000 1.239 17 P CA 0.018 63.004 63.100 -0.191 0.000 0.789 17 P CB 1.569 32.996 31.700 -0.455 0.000 0.933 18 A N 2.006 124.762 122.820 -0.107 0.000 2.599 18 A HA 0.700 5.020 4.320 -0.000 0.000 0.290 18 A C -1.444 176.281 177.584 0.234 0.000 1.101 18 A CA -0.534 51.487 52.037 -0.026 0.000 0.674 18 A CB 1.084 20.098 19.000 0.022 0.000 1.277 18 A HN 0.274 nan 8.150 nan 0.000 0.419 19 V N 0.584 120.625 119.914 0.212 0.000 2.769 19 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 19 V C -0.015 176.228 176.094 0.249 0.000 1.061 19 V CA -0.608 61.889 62.300 0.329 0.000 0.931 19 V CB 1.812 33.827 31.823 0.320 0.000 1.010 19 V HN 1.107 nan 8.190 nan 0.000 0.433 20 R N 3.068 123.747 120.500 0.297 0.000 2.629 20 R HA 0.542 4.882 4.340 -0.000 0.000 0.266 20 R C -1.887 174.568 176.300 0.258 0.000 1.051 20 R CA -0.784 55.454 56.100 0.230 0.000 0.895 20 R CB 1.720 32.109 30.300 0.149 0.000 1.246 20 R HN 0.692 nan 8.270 nan 0.000 0.459 21 I N 4.679 125.327 120.570 0.130 0.000 2.278 21 I HA 0.155 4.325 4.170 -0.000 0.000 0.296 21 I C 1.392 177.471 176.117 -0.064 0.000 1.121 21 I CA -0.113 61.127 61.300 -0.099 0.000 1.267 21 I CB 1.349 39.228 38.000 -0.201 0.000 1.447 21 I HN 0.851 nan 8.210 nan 0.000 0.509 22 A N 7.110 129.924 122.820 -0.011 0.000 2.019 22 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 22 A C 0.800 178.352 177.584 -0.053 0.000 1.164 22 A CA 1.272 53.331 52.037 0.035 0.000 0.644 22 A CB -0.113 18.972 19.000 0.142 0.000 0.805 22 A HN 0.826 nan 8.150 nan 0.000 0.449 23 K N -2.278 118.041 120.400 -0.134 0.000 2.636 23 K HA 0.401 4.721 4.320 -0.000 0.000 0.268 23 K C -1.112 175.386 176.600 -0.170 0.000 0.958 23 K CA -0.067 56.144 56.287 -0.127 0.000 0.875 23 K CB 0.311 32.745 32.500 -0.110 0.000 1.382 23 K HN 0.141 nan 8.250 nan 0.000 0.405 24 T N 0.909 115.386 114.554 -0.127 0.000 2.841 24 T HA 0.671 5.020 4.350 -0.000 0.000 0.285 24 T C -0.075 174.581 174.700 -0.074 0.000 0.991 24 T CA -0.763 61.266 62.100 -0.117 0.000 0.966 24 T CB 0.859 69.659 68.868 -0.112 0.000 0.962 24 T HN 0.669 nan 8.240 nan 0.000 0.438 25 M N 3.166 122.727 119.600 -0.064 0.000 2.653 25 M HA 0.817 5.297 4.480 -0.000 0.000 0.262 25 M C -0.973 175.308 176.300 -0.032 0.000 1.002 25 M CA -1.255 54.019 55.300 -0.045 0.000 1.084 25 M CB 1.233 33.806 32.600 -0.045 0.000 1.511 25 M HN 0.680 nan 8.290 nan 0.000 0.612 26 L N 0.236 121.445 121.223 -0.025 0.000 2.641 26 L HA 0.447 4.787 4.340 -0.000 0.000 0.261 26 L C -0.739 176.122 176.870 -0.014 0.000 0.926 26 L CA -0.504 54.327 54.840 -0.017 0.000 0.917 26 L CB 2.161 44.212 42.059 -0.013 0.000 1.361 26 L HN 0.883 nan 8.230 nan 0.000 0.417 27 T N 1.846 116.393 114.554 -0.010 0.000 2.932 27 T HA 0.217 4.567 4.350 -0.000 0.000 0.312 27 T C -1.886 172.810 174.700 -0.007 0.000 1.071 27 T CA -0.681 61.414 62.100 -0.009 0.000 1.128 27 T CB 0.428 69.293 68.868 -0.006 0.000 0.984 27 T HN 0.583 nan 8.240 nan 0.000 0.549 28 P HA -0.177 nan 4.420 nan 0.000 0.217 28 P C 1.326 178.623 177.300 -0.004 0.000 1.158 28 P CA 1.509 64.605 63.100 -0.006 0.000 0.887 28 P CB 0.039 31.736 31.700 -0.006 0.000 0.792 29 K N -2.345 118.052 120.400 -0.004 0.000 2.486 29 K HA 0.132 4.451 4.320 -0.000 0.000 0.194 29 K C 1.421 178.020 176.600 -0.002 0.000 1.033 29 K CA 1.075 57.361 56.287 -0.002 0.000 1.004 29 K CB -0.173 32.326 32.500 -0.002 0.000 0.798 29 K HN 0.293 nan 8.250 nan 0.000 0.495 30 G N 1.106 109.905 108.800 -0.002 0.000 2.624 30 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.190 30 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.190 30 G C -0.241 174.658 174.900 -0.001 0.000 1.008 30 G CA -0.523 44.576 45.100 -0.002 0.000 0.731 30 G HN 0.198 nan 8.290 nan 0.000 0.478 31 D N 1.466 121.866 120.400 -0.000 0.000 2.362 31 D HA 0.205 4.845 4.640 -0.000 0.000 0.238 31 D C 0.018 176.318 176.300 -0.001 0.000 1.212 31 D CA 0.351 54.352 54.000 0.002 0.000 0.902 31 D CB 0.403 41.205 40.800 0.003 0.000 1.180 31 D HN 0.423 nan 8.370 nan 0.000 0.445 32 N N 0.874 119.575 118.700 0.002 0.000 2.405 32 N HA 0.366 5.106 4.740 -0.000 0.000 0.299 32 N C -0.454 175.054 175.510 -0.003 0.000 1.075 32 N CA -0.510 52.538 53.050 -0.003 0.000 0.884 32 N CB 2.286 40.774 38.487 0.002 0.000 1.194 32 N HN 0.275 nan 8.380 nan 0.000 0.491 33 I N 2.248 122.806 120.570 -0.019 0.000 2.537 33 I HA 0.091 4.260 4.170 -0.000 0.000 0.276 33 I C -0.212 175.871 176.117 -0.057 0.000 1.063 33 I CA -0.274 61.013 61.300 -0.022 0.000 1.144 33 I CB 1.072 39.058 38.000 -0.024 0.000 1.252 33 I HN 0.316 nan 8.210 nan 0.000 0.480 34 T N 4.994 119.513 114.554 -0.058 0.000 2.737 34 T HA 0.334 4.683 4.350 -0.000 0.000 0.296 34 T C 0.311 174.888 174.700 -0.206 0.000 0.922 34 T CA -0.323 61.655 62.100 -0.203 0.000 1.079 34 T CB 1.448 70.160 68.868 -0.260 0.000 0.892 34 T HN 0.163 nan 8.240 nan 0.000 0.514 35 V N 4.790 124.543 119.914 -0.267 0.000 2.407 35 V HA 0.482 4.602 4.120 -0.000 0.000 0.278 35 V C -0.286 175.673 176.094 -0.225 0.000 1.037 35 V CA -0.737 61.471 62.300 -0.153 0.000 0.900 35 V CB 0.386 32.109 31.823 -0.165 0.000 0.983 35 V HN 0.719 nan 8.190 nan 0.000 0.459 36 F N 2.034 122.060 119.950 0.126 0.000 2.509 36 F HA 0.521 5.048 4.527 -0.000 0.000 0.334 36 F C 0.461 176.447 175.800 0.309 0.000 1.060 36 F CA -0.660 57.442 58.000 0.171 0.000 0.997 36 F CB 1.411 40.487 39.000 0.126 0.000 1.271 36 F HN 0.398 nan 8.300 nan 0.000 0.488 37 D N 1.900 122.579 120.400 0.464 0.000 2.441 37 D HA 0.207 4.847 4.640 -0.000 0.000 0.287 37 D C -0.847 175.605 176.300 0.254 0.000 1.198 37 D CA -0.177 54.018 54.000 0.325 0.000 0.894 37 D CB 0.092 41.058 40.800 0.276 0.000 1.070 37 D HN 0.368 nan 8.370 nan 0.000 0.499 38 L N 2.411 123.749 121.223 0.192 0.000 2.505 38 L HA 0.159 4.499 4.340 -0.000 0.000 0.275 38 L C 0.831 177.859 176.870 0.264 0.000 1.264 38 L CA -0.153 54.701 54.840 0.023 0.000 1.148 38 L CB -0.493 41.348 42.059 -0.363 0.000 1.377 38 L HN -0.060 nan 8.230 nan 0.000 0.442 39 R N 1.467 122.183 120.500 0.360 0.000 2.291 39 R HA 0.148 4.488 4.340 -0.000 0.000 0.333 39 R C 0.314 176.914 176.300 0.501 0.000 1.082 39 R CA 0.310 56.620 56.100 0.349 0.000 0.948 39 R CB 0.049 30.466 30.300 0.196 0.000 1.009 39 R HN 0.299 nan 8.270 nan 0.000 0.460 40 F N 1.381 121.532 119.950 0.335 0.000 2.188 40 F HA 0.100 4.626 4.527 -0.000 0.000 0.289 40 F C 0.751 176.665 175.800 0.190 0.000 1.082 40 F CA 0.479 58.698 58.000 0.364 0.000 1.282 40 F CB 0.361 39.545 39.000 0.306 0.000 1.060 40 F HN 0.323 nan 8.300 nan 0.000 0.493 41 C N 1.778 121.278 119.300 0.334 0.000 2.382 41 C HA 0.436 4.896 4.460 -0.000 0.000 0.327 41 C C 0.309 175.380 174.990 0.135 0.000 1.250 41 C CA -1.615 57.517 59.018 0.189 0.000 1.707 41 C CB 0.602 28.429 27.740 0.146 0.000 2.272 41 C HN 0.090 nan 8.230 nan 0.000 0.506 42 I N 3.920 124.549 120.570 0.098 0.000 2.769 42 I HA 0.058 4.228 4.170 -0.000 0.000 0.285 42 I C -1.980 174.185 176.117 0.080 0.000 1.173 42 I CA -0.730 60.616 61.300 0.077 0.000 1.389 42 I CB -0.250 37.784 38.000 0.057 0.000 1.404 42 I HN 0.330 nan 8.210 nan 0.000 0.544 43 P HA -0.049 nan 4.420 nan 0.000 0.258 43 P C 0.059 177.413 177.300 0.090 0.000 1.172 43 P CA 0.560 63.730 63.100 0.116 0.000 0.762 43 P CB 0.168 31.990 31.700 0.203 0.000 0.764 44 N N 2.818 121.558 118.700 0.067 0.000 2.862 44 N HA -0.132 4.608 4.740 -0.000 0.000 0.246 44 N C 0.279 175.813 175.510 0.040 0.000 1.111 44 N CA 0.727 53.804 53.050 0.046 0.000 0.688 44 N CB -0.678 37.835 38.487 0.043 0.000 1.018 44 N HN 0.542 nan 8.380 nan 0.000 0.556 45 K N -0.285 120.140 120.400 0.041 0.000 2.604 45 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 45 K C 0.149 176.771 176.600 0.035 0.000 1.733 45 K CA 0.543 56.851 56.287 0.035 0.000 1.115 45 K CB 1.281 33.803 32.500 0.037 0.000 1.532 45 K HN 0.601 nan 8.250 nan 0.000 0.595 46 E N 0.285 120.510 120.200 0.042 0.000 2.388 46 E HA 0.565 4.915 4.350 -0.000 0.000 0.280 46 E C -1.380 175.246 176.600 0.043 0.000 1.019 46 E CA -0.852 55.574 56.400 0.043 0.000 0.806 46 E CB 2.201 31.933 29.700 0.053 0.000 1.246 46 E HN -0.006 nan 8.360 nan 0.000 0.443 47 I N 1.325 121.916 120.570 0.034 0.000 2.802 47 I HA 0.297 4.466 4.170 -0.000 0.000 0.298 47 I C -1.561 174.565 176.117 0.015 0.000 1.176 47 I CA -1.338 59.974 61.300 0.020 0.000 1.025 47 I CB 1.790 39.792 38.000 0.003 0.000 1.243 47 I HN 0.503 nan 8.210 nan 0.000 0.424 48 L N 5.017 126.236 121.223 -0.007 0.000 2.410 48 L HA 0.235 4.574 4.340 -0.000 0.000 0.273 48 L C 0.597 177.452 176.870 -0.026 0.000 1.152 48 L CA 0.616 55.444 54.840 -0.020 0.000 0.855 48 L CB 0.739 42.748 42.059 -0.084 0.000 1.129 48 L HN 0.694 nan 8.230 nan 0.000 0.463 49 S N 5.749 121.446 115.700 -0.005 0.000 2.563 49 S HA 0.148 4.618 4.470 -0.000 0.000 0.284 49 S C -1.607 172.981 174.600 -0.021 0.000 1.331 49 S CA -0.661 57.535 58.200 -0.007 0.000 1.047 49 S CB 0.526 63.732 63.200 0.010 0.000 0.859 49 S HN 0.562 nan 8.310 nan 0.000 0.514 50 P HA 0.082 nan 4.420 nan 0.000 0.226 50 P C 0.787 178.071 177.300 -0.026 0.000 1.153 50 P CA 0.953 64.025 63.100 -0.047 0.000 0.777 50 P CB 0.116 31.782 31.700 -0.056 0.000 0.794 51 K N -1.035 119.365 120.400 0.001 0.000 2.276 51 K HA 0.136 4.455 4.320 -0.000 0.000 0.198 51 K C 2.168 178.823 176.600 0.092 0.000 1.052 51 K CA 0.751 57.056 56.287 0.030 0.000 0.984 51 K CB -0.392 32.117 32.500 0.015 0.000 0.836 51 K HN 0.066 nan 8.250 nan 0.000 0.490 52 G N 1.161 110.003 108.800 0.070 0.000 2.448 52 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 52 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 52 G C 1.327 176.289 174.900 0.104 0.000 1.135 52 G CA 0.164 45.312 45.100 0.080 0.000 0.784 52 G HN 0.202 nan 8.290 nan 0.000 0.543 53 I N -0.988 119.633 120.570 0.085 0.000 3.059 53 I HA 0.068 4.238 4.170 -0.000 0.000 0.270 53 I C 2.171 178.438 176.117 0.250 0.000 1.238 53 I CA 0.455 61.812 61.300 0.096 0.000 1.478 53 I CB -0.018 37.918 38.000 -0.107 0.000 1.097 53 I HN 0.334 nan 8.210 nan 0.000 0.455 54 H N -0.339 118.805 119.070 0.124 0.000 2.329 54 H HA -0.110 4.446 4.556 -0.000 0.000 0.306 54 H C 1.945 177.529 175.328 0.428 0.000 1.062 54 H CA 1.501 57.667 56.048 0.197 0.000 1.364 54 H CB 0.281 30.020 29.762 -0.040 0.000 1.409 54 H HN 0.182 nan 8.280 nan 0.000 0.519 55 T N 1.955 116.732 114.554 0.372 0.000 2.759 55 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 55 T C 2.011 176.765 174.700 0.090 0.000 1.042 55 T CA 1.233 63.385 62.100 0.088 0.000 1.140 55 T CB -0.327 68.554 68.868 0.023 0.000 0.864 55 T HN 0.155 nan 8.240 nan 0.000 0.455 56 L N 1.293 122.613 121.223 0.162 0.000 2.027 56 L HA 0.061 4.401 4.340 -0.000 0.000 0.206 56 L C 2.405 179.384 176.870 0.182 0.000 1.074 56 L CA 1.790 56.711 54.840 0.134 0.000 0.745 56 L CB -0.752 41.376 42.059 0.114 0.000 0.898 56 L HN 0.186 nan 8.230 nan 0.000 0.433 57 E N -0.975 119.444 120.200 0.366 0.000 2.086 57 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 57 E C 2.153 178.876 176.600 0.206 0.000 1.012 57 E CA 1.791 58.433 56.400 0.403 0.000 0.812 57 E CB -0.273 29.765 29.700 0.563 0.000 0.743 57 E HN 0.677 nan 8.360 nan 0.000 0.453 58 H N -0.551 118.562 119.070 0.071 0.000 2.456 58 H HA -0.113 4.443 4.556 -0.000 0.000 0.296 58 H C 2.119 177.378 175.328 -0.116 0.000 1.079 58 H CA 1.324 57.350 56.048 -0.037 0.000 1.322 58 H CB 0.315 29.995 29.762 -0.136 0.000 1.388 58 H HN 0.155 nan 8.280 nan 0.000 0.538 59 L N -1.414 119.819 121.223 0.018 0.000 2.296 59 L HA -0.028 4.312 4.340 -0.000 0.000 0.193 59 L C 2.247 179.087 176.870 -0.051 0.000 1.123 59 L CA 0.180 54.953 54.840 -0.111 0.000 0.805 59 L CB -1.029 41.059 42.059 0.049 0.000 1.004 59 L HN -0.020 nan 8.230 nan 0.000 0.478 60 F N 2.038 121.944 119.950 -0.074 0.000 2.079 60 F HA -0.403 4.124 4.527 -0.000 0.000 0.296 60 F C 2.337 178.071 175.800 -0.110 0.000 1.084 60 F CA 1.605 59.562 58.000 -0.071 0.000 1.236 60 F CB -0.712 38.103 39.000 -0.310 0.000 0.984 60 F HN 0.093 nan 8.300 nan 0.000 0.488 61 A N -0.505 122.187 122.820 -0.213 0.000 2.016 61 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 61 A C 2.503 179.951 177.584 -0.228 0.000 1.162 61 A CA 1.135 52.988 52.037 -0.307 0.000 0.662 61 A CB -1.537 17.328 19.000 -0.225 0.000 0.812 61 A HN 0.517 nan 8.150 nan 0.000 0.450 62 G N -0.243 108.407 108.800 -0.250 0.000 2.524 62 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 62 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 62 G C 1.244 175.991 174.900 -0.255 0.000 1.239 62 G CA 1.219 46.121 45.100 -0.330 0.000 0.798 62 G HN 0.366 nan 8.290 nan 0.000 0.557 63 F N 0.526 120.427 119.950 -0.083 0.000 2.161 63 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 63 F C 2.919 178.585 175.800 -0.224 0.000 1.089 63 F CA 0.692 58.610 58.000 -0.136 0.000 1.282 63 F CB -0.493 38.510 39.000 0.005 0.000 1.010 63 F HN 0.018 nan 8.300 nan 0.000 0.485 64 M N -0.574 119.019 119.600 -0.012 0.000 2.213 64 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 64 M C 2.293 178.513 176.300 -0.133 0.000 1.062 64 M CA 1.260 56.493 55.300 -0.111 0.000 1.105 64 M CB -0.810 31.579 32.600 -0.351 0.000 1.385 64 M HN 0.085 nan 8.290 nan 0.000 0.417 65 R N 0.445 120.860 120.500 -0.142 0.000 2.127 65 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 65 R C 1.506 177.742 176.300 -0.106 0.000 1.134 65 R CA 1.516 57.548 56.100 -0.114 0.000 0.975 65 R CB -0.032 30.201 30.300 -0.111 0.000 0.865 65 R HN 0.350 nan 8.270 nan 0.000 0.447 66 D N -0.455 119.850 120.400 -0.158 0.000 2.096 66 D HA -0.131 4.508 4.640 -0.000 0.000 0.200 66 D C 1.114 177.298 176.300 -0.193 0.000 0.980 66 D CA 1.384 55.257 54.000 -0.211 0.000 0.860 66 D CB -0.509 40.095 40.800 -0.327 0.000 1.005 66 D HN 0.522 nan 8.370 nan 0.000 0.449 67 H N -0.211 118.889 119.070 0.050 0.000 2.610 67 H HA 0.308 4.864 4.556 -0.000 0.000 0.302 67 H C 1.506 176.840 175.328 0.010 0.000 1.063 67 H CA -0.116 55.949 56.048 0.028 0.000 1.159 67 H CB 0.543 30.322 29.762 0.028 0.000 1.427 67 H HN 0.122 nan 8.280 nan 0.000 0.553 68 L N 0.077 121.333 121.223 0.056 0.000 2.541 68 L HA 0.161 4.501 4.340 -0.000 0.000 0.187 68 L C 0.375 177.248 176.870 0.006 0.000 1.098 68 L CA -0.060 54.795 54.840 0.025 0.000 0.846 68 L CB 0.253 42.299 42.059 -0.022 0.000 1.151 68 L HN 0.051 nan 8.230 nan 0.000 0.492 69 N N 0.589 119.280 118.700 -0.014 0.000 2.356 69 N HA 0.157 4.896 4.740 -0.000 0.000 0.252 69 N C 0.106 175.618 175.510 0.003 0.000 1.241 69 N CA 0.993 54.036 53.050 -0.010 0.000 0.861 69 N CB 1.205 39.677 38.487 -0.024 0.000 1.075 69 N HN 0.494 nan 8.380 nan 0.000 0.461 70 G N 1.185 109.989 108.800 0.008 0.000 3.418 70 G HA2 0.115 4.075 3.960 -0.000 0.000 0.179 70 G HA3 0.115 4.075 3.960 -0.000 0.000 0.179 70 G C -0.287 174.619 174.900 0.010 0.000 1.212 70 G CA -0.144 44.963 45.100 0.012 0.000 0.935 70 G HN 0.501 nan 8.290 nan 0.000 0.716 71 D N -1.366 119.041 120.400 0.012 0.000 2.500 71 D HA 0.291 4.931 4.640 -0.000 0.000 0.218 71 D C 1.672 177.980 176.300 0.013 0.000 1.140 71 D CA 0.243 54.250 54.000 0.011 0.000 0.830 71 D CB 1.092 41.898 40.800 0.010 0.000 1.055 71 D HN 0.172 nan 8.370 nan 0.000 0.512 72 S N -0.700 115.010 115.700 0.017 0.000 2.512 72 S HA 0.350 4.820 4.470 -0.000 0.000 0.216 72 S C 0.145 174.761 174.600 0.027 0.000 1.006 72 S CA -0.088 58.124 58.200 0.021 0.000 0.915 72 S CB 0.642 63.856 63.200 0.024 0.000 0.824 72 S HN 0.104 nan 8.310 nan 0.000 0.497 73 I N 1.560 122.146 120.570 0.025 0.000 2.478 73 I HA 0.432 4.601 4.170 -0.000 0.000 0.287 73 I C -0.647 175.480 176.117 0.018 0.000 1.042 73 I CA -0.431 60.887 61.300 0.030 0.000 1.067 73 I CB 2.121 40.141 38.000 0.034 0.000 1.233 73 I HN -0.021 nan 8.210 nan 0.000 0.431 74 E N 7.022 127.233 120.200 0.018 0.000 2.218 74 E HA 0.547 4.897 4.350 -0.000 0.000 0.263 74 E C -1.004 175.602 176.600 0.011 0.000 0.879 74 E CA -0.698 55.707 56.400 0.008 0.000 0.762 74 E CB 1.435 31.137 29.700 0.004 0.000 1.166 74 E HN 0.510 nan 8.360 nan 0.000 0.415 75 I N 5.303 125.872 120.570 -0.002 0.000 2.692 75 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 75 I C 0.945 177.058 176.117 -0.006 0.000 1.159 75 I CA 0.355 61.651 61.300 -0.006 0.000 1.423 75 I CB 0.526 38.503 38.000 -0.039 0.000 1.380 75 I HN 0.726 nan 8.210 nan 0.000 0.580 76 I N 2.199 122.771 120.570 0.004 0.000 3.194 76 I HA 0.162 4.332 4.170 -0.000 0.000 0.271 76 I C 0.208 176.324 176.117 -0.002 0.000 1.150 76 I CA 0.744 62.045 61.300 0.002 0.000 1.440 76 I CB 0.376 38.381 38.000 0.009 0.000 1.276 76 I HN 0.660 nan 8.210 nan 0.000 0.457 77 D N -0.890 119.513 120.400 0.005 0.000 2.683 77 D HA 0.505 5.145 4.640 -0.000 0.000 0.246 77 D C -1.506 174.804 176.300 0.017 0.000 1.238 77 D CA -0.386 53.618 54.000 0.007 0.000 0.759 77 D CB 1.746 42.559 40.800 0.022 0.000 1.349 77 D HN -0.057 nan 8.370 nan 0.000 0.426 78 I N 1.008 121.587 120.570 0.016 0.000 2.619 78 I HA 0.618 4.788 4.170 -0.000 0.000 0.292 78 I C -0.706 175.510 176.117 0.164 0.000 1.100 78 I CA -0.822 60.509 61.300 0.052 0.000 1.043 78 I CB 2.050 39.979 38.000 -0.118 0.000 1.239 78 I HN 0.246 nan 8.210 nan 0.000 0.420 79 S N 6.378 122.255 115.700 0.296 0.000 2.556 79 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 79 S C -2.965 171.730 174.600 0.159 0.000 1.135 79 S CA -1.288 57.064 58.200 0.253 0.000 0.858 79 S CB 2.458 65.744 63.200 0.143 0.000 1.114 79 S HN 0.375 nan 8.310 nan 0.000 0.468 80 P HA 0.281 nan 4.420 nan 0.000 0.274 80 P C -0.661 176.446 177.300 -0.322 0.000 1.231 80 P CA -0.419 62.280 63.100 -0.668 0.000 0.790 80 P CB 0.405 31.773 31.700 -0.554 0.000 0.951 81 M N 0.847 120.222 119.600 -0.375 0.000 2.291 81 M HA 0.277 4.757 4.480 -0.000 0.000 0.324 81 M C 2.006 178.220 176.300 -0.144 0.000 1.148 81 M CA -0.191 54.990 55.300 -0.198 0.000 1.104 81 M CB 0.534 32.985 32.600 -0.248 0.000 1.483 81 M HN 0.425 nan 8.290 nan 0.000 0.467 82 G N 0.473 109.235 108.800 -0.062 0.000 2.440 82 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 82 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 82 G C 1.471 176.336 174.900 -0.058 0.000 1.154 82 G CA 1.370 46.440 45.100 -0.050 0.000 0.767 82 G HN 0.955 nan 8.290 nan 0.000 0.552 83 C N -2.050 117.222 119.300 -0.047 0.000 2.446 83 C HA 0.411 4.871 4.460 -0.000 0.000 0.279 83 C C 1.727 176.679 174.990 -0.063 0.000 1.366 83 C CA 0.150 59.147 59.018 -0.036 0.000 1.763 83 C CB -0.781 26.959 27.740 0.001 0.000 1.929 83 C HN 0.537 nan 8.230 nan 0.000 0.509 84 R N 0.353 120.781 120.500 -0.120 0.000 3.654 84 R HA -0.146 4.194 4.340 -0.000 0.000 0.302 84 R C 0.669 176.900 176.300 -0.115 0.000 1.166 84 R CA 0.976 56.976 56.100 -0.166 0.000 0.810 84 R CB -2.235 27.990 30.300 -0.126 0.000 1.323 84 R HN 0.883 nan 8.270 nan 0.000 0.478 85 T N -3.647 110.867 114.554 -0.068 0.000 3.054 85 T HA 0.446 4.796 4.350 -0.000 0.000 0.255 85 T C 0.795 175.563 174.700 0.113 0.000 1.035 85 T CA 0.373 62.493 62.100 0.034 0.000 0.941 85 T CB 1.439 70.352 68.868 0.075 0.000 1.026 85 T HN 0.491 nan 8.240 nan 0.000 0.533 86 G N 0.212 109.000 108.800 -0.021 0.000 2.494 86 G HA2 0.560 4.520 3.960 -0.000 0.000 0.308 86 G HA3 0.560 4.520 3.960 -0.000 0.000 0.308 86 G C -2.131 172.687 174.900 -0.136 0.000 1.263 86 G CA -0.925 44.267 45.100 0.154 0.000 0.840 86 G HN 0.115 nan 8.290 nan 0.000 0.479 87 F N -1.092 118.823 119.950 -0.058 0.000 2.640 87 F HA 0.663 5.190 4.527 -0.000 0.000 0.324 87 F C -0.912 174.819 175.800 -0.116 0.000 1.077 87 F CA -0.839 57.114 58.000 -0.079 0.000 0.965 87 F CB 2.101 41.133 39.000 0.053 0.000 1.351 87 F HN 0.363 nan 8.300 nan 0.000 0.487 88 Y N 2.023 122.469 120.300 0.244 0.000 2.356 88 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 88 Y C -0.162 175.822 175.900 0.140 0.000 0.958 88 Y CA -0.752 57.446 58.100 0.164 0.000 1.196 88 Y CB 1.678 40.199 38.460 0.102 0.000 1.137 88 Y HN 0.388 nan 8.280 nan 0.000 0.485 89 M N 4.951 124.752 119.600 0.335 0.000 2.113 89 M HA 0.372 4.852 4.480 -0.000 0.000 0.352 89 M C -0.679 175.774 176.300 0.256 0.000 1.170 89 M CA -0.323 55.097 55.300 0.201 0.000 1.053 89 M CB 0.553 33.202 32.600 0.082 0.000 1.601 89 M HN 0.598 nan 8.290 nan 0.000 0.459 90 S N 6.554 122.345 115.700 0.151 0.000 2.472 90 S HA 0.870 5.340 4.470 -0.000 0.000 0.303 90 S C -0.901 173.756 174.600 0.095 0.000 1.099 90 S CA -0.769 57.496 58.200 0.108 0.000 1.077 90 S CB 1.618 64.843 63.200 0.041 0.000 1.031 90 S HN 0.764 nan 8.310 nan 0.000 0.487 91 L N -0.408 120.876 121.223 0.102 0.000 2.765 91 L HA 0.720 5.060 4.340 -0.000 0.000 0.263 91 L C -1.293 175.616 176.870 0.064 0.000 1.068 91 L CA -1.299 53.591 54.840 0.083 0.000 0.903 91 L CB 0.802 42.929 42.059 0.112 0.000 1.512 91 L HN 0.700 nan 8.230 nan 0.000 0.404 92 I N 0.228 120.827 120.570 0.048 0.000 2.353 92 I HA 0.901 5.071 4.170 -0.000 0.000 0.293 92 I C 0.723 176.871 176.117 0.052 0.000 0.992 92 I CA -0.337 60.986 61.300 0.038 0.000 1.268 92 I CB 0.719 38.732 38.000 0.022 0.000 1.387 92 I HN 1.070 nan 8.210 nan 0.000 0.478 93 G N 3.166 111.997 108.800 0.052 0.000 2.381 93 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.672 93 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.672 93 G C -0.546 174.403 174.900 0.081 0.000 1.324 93 G CA -0.511 44.626 45.100 0.062 0.000 0.975 93 G HN 0.705 nan 8.290 nan 0.000 0.593 94 T N 2.262 116.866 114.554 0.082 0.000 3.466 94 T HA 0.626 4.975 4.350 -0.000 0.000 0.297 94 T C -2.152 172.625 174.700 0.129 0.000 1.640 94 T CA -0.456 61.699 62.100 0.092 0.000 1.631 94 T CB 0.162 69.061 68.868 0.052 0.000 0.928 94 T HN 0.650 nan 8.240 nan 0.000 0.688 95 P HA 0.414 nan 4.420 nan 0.000 0.288 95 P C -0.505 176.958 177.300 0.272 0.000 1.267 95 P CA -0.619 62.593 63.100 0.187 0.000 0.815 95 P CB 0.938 32.720 31.700 0.137 0.000 0.989 96 N N 0.782 119.581 118.700 0.166 0.000 2.408 96 N HA 0.023 4.763 4.740 -0.000 0.000 0.260 96 N C 0.751 176.359 175.510 0.164 0.000 1.242 96 N CA -0.297 52.861 53.050 0.180 0.000 0.959 96 N CB 0.327 38.878 38.487 0.107 0.000 1.201 96 N HN 0.271 nan 8.380 nan 0.000 0.511 97 E N -0.701 119.616 120.200 0.195 0.000 2.118 97 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 97 E C 1.499 178.137 176.600 0.064 0.000 0.992 97 E CA 1.414 57.909 56.400 0.159 0.000 0.804 97 E CB -0.081 29.720 29.700 0.169 0.000 0.741 97 E HN 0.748 nan 8.360 nan 0.000 0.458 98 Q N 0.717 120.548 119.800 0.052 0.000 2.119 98 Q HA -0.236 4.104 4.340 -0.000 0.000 0.201 98 Q C 2.026 178.030 176.000 0.008 0.000 0.972 98 Q CA 1.408 57.224 55.803 0.021 0.000 0.847 98 Q CB 0.041 28.790 28.738 0.018 0.000 0.903 98 Q HN 0.082 nan 8.270 nan 0.000 0.433 99 K N -0.419 119.988 120.400 0.011 0.000 1.991 99 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 99 K C 1.963 178.544 176.600 -0.031 0.000 1.049 99 K CA 1.725 58.010 56.287 -0.005 0.000 0.932 99 K CB -0.105 32.397 32.500 0.004 0.000 0.717 99 K HN 0.079 nan 8.250 nan 0.000 0.441 100 V N 1.339 121.196 119.914 -0.095 0.000 2.407 100 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 100 V C 2.341 178.449 176.094 0.024 0.000 1.055 100 V CA 2.006 64.222 62.300 -0.139 0.000 1.049 100 V CB -0.501 31.051 31.823 -0.451 0.000 0.662 100 V HN 0.558 nan 8.190 nan 0.000 0.455 101 S N 0.258 115.979 115.700 0.035 0.000 2.370 101 S HA -0.308 4.162 4.470 -0.000 0.000 0.226 101 S C 1.861 176.474 174.600 0.022 0.000 1.033 101 S CA 1.789 60.019 58.200 0.049 0.000 1.011 101 S CB -0.534 62.660 63.200 -0.011 0.000 0.852 101 S HN 0.611 nan 8.310 nan 0.000 0.457 102 E N 1.649 121.851 120.200 0.003 0.000 2.160 102 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 102 E C 2.134 178.740 176.600 0.011 0.000 0.991 102 E CA 1.096 57.486 56.400 -0.017 0.000 0.810 102 E CB -0.479 29.206 29.700 -0.025 0.000 0.742 102 E HN 0.688 nan 8.360 nan 0.000 0.466 103 A N 0.212 123.079 122.820 0.079 0.000 1.840 103 A HA -0.159 4.160 4.320 -0.000 0.000 0.214 103 A C 1.916 179.685 177.584 0.309 0.000 1.198 103 A CA 1.178 53.320 52.037 0.174 0.000 0.608 103 A CB -1.124 17.962 19.000 0.144 0.000 0.839 103 A HN 0.577 nan 8.150 nan 0.000 0.443 104 W N 0.745 122.114 121.300 0.116 0.000 2.350 104 W HA -0.148 4.512 4.660 -0.000 0.000 0.289 104 W C 1.598 178.183 176.519 0.110 0.000 1.215 104 W CA 1.554 59.048 57.345 0.248 0.000 1.236 104 W CB -0.702 28.870 29.460 0.187 0.000 1.130 104 W HN 0.300 nan 8.180 nan 0.000 0.541 105 L N 1.390 122.695 121.223 0.135 0.000 2.131 105 L HA 0.093 4.433 4.340 -0.000 0.000 0.206 105 L C 2.521 179.393 176.870 0.003 0.000 1.087 105 L CA 2.413 57.228 54.840 -0.041 0.000 0.767 105 L CB -1.164 40.821 42.059 -0.123 0.000 0.917 105 L HN -0.067 nan 8.230 nan 0.000 0.441 106 A N -0.953 121.864 122.820 -0.005 0.000 1.902 106 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 106 A C 2.345 179.979 177.584 0.083 0.000 1.181 106 A CA 2.012 53.982 52.037 -0.111 0.000 0.623 106 A CB -0.980 17.660 19.000 -0.601 0.000 0.818 106 A HN 0.538 nan 8.150 nan 0.000 0.443 107 S N 0.109 115.988 115.700 0.299 0.000 2.353 107 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 107 S C 2.031 176.771 174.600 0.235 0.000 1.035 107 S CA 1.828 60.257 58.200 0.382 0.000 1.025 107 S CB -0.436 63.150 63.200 0.643 0.000 0.902 107 S HN 0.496 nan 8.310 nan 0.000 0.440 108 M N 1.408 121.135 119.600 0.210 0.000 2.106 108 M HA -0.127 4.353 4.480 -0.000 0.000 0.259 108 M C 2.264 178.608 176.300 0.074 0.000 1.068 108 M CA 1.414 56.792 55.300 0.129 0.000 1.100 108 M CB -1.579 31.068 32.600 0.078 0.000 1.351 108 M HN 0.268 nan 8.290 nan 0.000 0.404 109 Q N 0.908 120.723 119.800 0.026 0.000 2.014 109 Q HA -0.189 4.151 4.340 -0.000 0.000 0.207 109 Q C 1.690 177.656 176.000 -0.058 0.000 0.993 109 Q CA 1.752 57.544 55.803 -0.018 0.000 0.850 109 Q CB -0.855 27.854 28.738 -0.049 0.000 0.916 109 Q HN 0.538 nan 8.270 nan 0.000 0.417 110 D N -0.022 120.270 120.400 -0.181 0.000 2.221 110 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 110 D C 2.014 178.187 176.300 -0.211 0.000 0.982 110 D CA 0.439 54.139 54.000 -0.500 0.000 0.857 110 D CB -0.202 39.759 40.800 -1.398 0.000 0.934 110 D HN 0.024 nan 8.370 nan 0.000 0.475 111 V N 1.012 120.950 119.914 0.040 0.000 2.261 111 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 111 V C 2.437 178.664 176.094 0.222 0.000 1.047 111 V CA 1.042 63.433 62.300 0.151 0.000 1.015 111 V CB -0.277 31.617 31.823 0.120 0.000 0.642 111 V HN 0.219 nan 8.190 nan 0.000 0.446 112 L N 0.643 122.035 121.223 0.282 0.000 2.081 112 L HA -0.147 4.192 4.340 -0.000 0.000 0.212 112 L C 2.563 179.571 176.870 0.231 0.000 1.080 112 L CA 2.410 57.439 54.840 0.315 0.000 0.754 112 L CB -1.959 40.160 42.059 0.099 0.000 0.893 112 L HN 0.443 nan 8.230 nan 0.000 0.433 113 G N -0.590 108.284 108.800 0.122 0.000 2.513 113 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 113 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 113 G C 0.882 175.869 174.900 0.145 0.000 1.160 113 G CA 0.566 45.711 45.100 0.074 0.000 0.767 113 G HN 0.235 nan 8.290 nan 0.000 0.571 114 V N 1.027 121.078 119.914 0.228 0.000 2.694 114 V HA 0.036 4.155 4.120 -0.000 0.000 0.306 114 V C 1.092 177.344 176.094 0.263 0.000 1.054 114 V CA 0.394 62.823 62.300 0.216 0.000 1.161 114 V CB 1.520 33.438 31.823 0.159 0.000 0.916 114 V HN 0.353 nan 8.190 nan 0.000 0.490 115 Q N 1.977 121.872 119.800 0.158 0.000 2.606 115 Q HA 0.129 4.469 4.340 -0.000 0.000 0.215 115 Q C 0.276 176.341 176.000 0.108 0.000 0.908 115 Q CA 0.478 56.349 55.803 0.113 0.000 0.908 115 Q CB 0.233 29.006 28.738 0.058 0.000 1.120 115 Q HN 0.997 nan 8.270 nan 0.000 0.628 116 D N 0.324 120.772 120.400 0.080 0.000 2.163 116 D HA 0.042 4.682 4.640 -0.000 0.000 0.248 116 D C 0.358 176.687 176.300 0.048 0.000 1.035 116 D CA -0.356 53.680 54.000 0.059 0.000 0.872 116 D CB 1.522 42.346 40.800 0.041 0.000 1.183 116 D HN -0.087 nan 8.370 nan 0.000 0.445 117 Q N 1.115 120.935 119.800 0.033 0.000 2.488 117 Q HA -0.021 4.318 4.340 -0.000 0.000 0.211 117 Q C 0.974 176.963 176.000 -0.018 0.000 0.967 117 Q CA 0.442 56.239 55.803 -0.009 0.000 0.926 117 Q CB 0.066 28.797 28.738 -0.012 0.000 0.992 117 Q HN 0.666 nan 8.270 nan 0.000 0.506 118 A N -0.643 122.183 122.820 0.009 0.000 2.275 118 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 118 A C 1.537 179.130 177.584 0.014 0.000 1.201 118 A CA 0.128 52.174 52.037 0.015 0.000 0.843 118 A CB 0.340 19.355 19.000 0.025 0.000 0.873 118 A HN 0.169 nan 8.150 nan 0.000 0.492 119 S N 0.168 115.876 115.700 0.013 0.000 2.597 119 S HA 0.315 4.785 4.470 -0.000 0.000 0.224 119 S C 0.312 174.917 174.600 0.008 0.000 0.955 119 S CA -0.256 57.956 58.200 0.019 0.000 0.933 119 S CB -0.287 62.933 63.200 0.034 0.000 0.788 119 S HN 0.479 nan 8.310 nan 0.000 0.488 120 I N 2.865 123.425 120.570 -0.017 0.000 2.301 120 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 120 I C -1.681 174.428 176.117 -0.013 0.000 1.046 120 I CA -2.217 59.062 61.300 -0.036 0.000 1.282 120 I CB 0.892 38.826 38.000 -0.110 0.000 1.409 120 I HN -0.061 nan 8.210 nan 0.000 0.484 121 P HA -0.263 nan 4.420 nan 0.000 0.203 121 P C 1.345 178.668 177.300 0.037 0.000 1.087 121 P CA 1.323 64.433 63.100 0.017 0.000 0.952 121 P CB -0.053 31.654 31.700 0.012 0.000 0.758 122 E N 0.324 120.560 120.200 0.059 0.000 2.448 122 E HA -0.172 4.178 4.350 -0.000 0.000 0.203 122 E C 0.492 177.170 176.600 0.130 0.000 1.046 122 E CA 0.712 57.176 56.400 0.106 0.000 0.871 122 E CB -1.123 28.667 29.700 0.150 0.000 0.790 122 E HN 0.307 nan 8.360 nan 0.000 0.545 123 L N 2.912 124.182 121.223 0.080 0.000 2.449 123 L HA 0.039 4.379 4.340 -0.000 0.000 0.266 123 L C -0.135 176.821 176.870 0.145 0.000 1.321 123 L CA 0.504 55.410 54.840 0.109 0.000 1.194 123 L CB -1.756 40.328 42.059 0.041 0.000 1.384 123 L HN 0.273 nan 8.230 nan 0.000 0.438 124 N N 0.228 118.990 118.700 0.103 0.000 3.545 124 N HA 0.085 4.825 4.740 -0.000 0.000 0.227 124 N C 0.594 175.931 175.510 -0.289 0.000 1.380 124 N CA -0.855 52.062 53.050 -0.223 0.000 0.892 124 N CB 0.367 38.786 38.487 -0.114 0.000 1.441 124 N HN 0.150 nan 8.380 nan 0.000 0.497 125 I N -3.410 116.756 120.570 -0.674 0.000 2.800 125 I HA -0.171 3.999 4.170 -0.000 0.000 0.266 125 I C 0.238 176.101 176.117 -0.423 0.000 1.249 125 I CA 1.193 62.181 61.300 -0.519 0.000 1.458 125 I CB -0.583 37.010 38.000 -0.679 0.000 1.093 125 I HN 0.458 nan 8.210 nan 0.000 0.466 126 Y N 1.391 121.640 120.300 -0.085 0.000 2.509 126 Y HA 0.164 4.714 4.550 -0.000 0.000 0.270 126 Y C 2.121 178.022 175.900 0.001 0.000 1.103 126 Y CA 0.276 58.355 58.100 -0.034 0.000 1.278 126 Y CB -0.004 38.433 38.460 -0.039 0.000 1.087 126 Y HN 0.274 nan 8.280 nan 0.000 0.542 127 Q N -1.746 118.140 119.800 0.143 0.000 2.164 127 Q HA 0.286 4.625 4.340 -0.000 0.000 0.226 127 Q C -0.465 175.639 176.000 0.174 0.000 0.813 127 Q CA 0.108 55.994 55.803 0.138 0.000 0.978 127 Q CB 1.222 30.037 28.738 0.128 0.000 1.149 127 Q HN 0.238 nan 8.270 nan 0.000 0.489 128 C N -0.359 119.046 119.300 0.175 0.000 2.811 128 C HA 0.533 4.993 4.460 -0.000 0.000 0.352 128 C C 1.399 176.517 174.990 0.213 0.000 1.098 128 C CA -0.361 58.813 59.018 0.262 0.000 1.295 128 C CB 1.281 29.239 27.740 0.364 0.000 1.758 128 C HN 0.613 nan 8.230 nan 0.000 0.488 129 G N 2.150 111.060 108.800 0.183 0.000 2.679 129 G HA2 0.160 4.120 3.960 -0.000 0.000 0.212 129 G HA3 0.160 4.120 3.960 -0.000 0.000 0.212 129 G C 0.475 175.439 174.900 0.107 0.000 1.137 129 G CA 0.708 45.877 45.100 0.115 0.000 0.787 129 G HN 0.928 nan 8.290 nan 0.000 0.534 130 S N -0.639 115.157 115.700 0.160 0.000 2.680 130 S HA 0.120 4.590 4.470 -0.000 0.000 0.153 130 S C 0.332 174.999 174.600 0.111 0.000 1.224 130 S CA -0.719 57.524 58.200 0.072 0.000 1.197 130 S CB -0.426 62.725 63.200 -0.083 0.000 1.634 130 S HN 0.485 nan 8.310 nan 0.000 0.422 131 Y N 0.765 121.104 120.300 0.066 0.000 2.680 131 Y HA -0.006 4.544 4.550 -0.000 0.000 0.303 131 Y C 1.690 177.635 175.900 0.076 0.000 1.166 131 Y CA 1.088 59.241 58.100 0.089 0.000 1.344 131 Y CB -1.073 37.422 38.460 0.060 0.000 1.002 131 Y HN 0.470 nan 8.280 nan 0.000 0.537 132 T N -3.427 110.823 114.554 -0.507 0.000 3.023 132 T HA 0.068 4.418 4.350 -0.000 0.000 0.249 132 T C 0.700 175.287 174.700 -0.190 0.000 1.050 132 T CA 0.268 62.117 62.100 -0.418 0.000 1.088 132 T CB -0.267 68.304 68.868 -0.495 0.000 0.946 132 T HN 0.210 nan 8.240 nan 0.000 0.480 133 E N 2.143 122.231 120.200 -0.186 0.000 1.999 133 E HA 0.125 4.474 4.350 -0.000 0.000 0.296 133 E C -0.631 175.856 176.600 -0.189 0.000 1.187 133 E CA -0.094 56.219 56.400 -0.145 0.000 1.229 133 E CB -0.655 28.951 29.700 -0.156 0.000 1.131 133 E HN 0.496 nan 8.360 nan 0.000 0.478 134 H N -0.278 118.790 119.070 -0.003 0.000 2.977 134 H HA 0.537 5.093 4.556 -0.000 0.000 0.350 134 H C -1.162 174.146 175.328 -0.033 0.000 1.238 134 H CA -1.067 54.956 56.048 -0.043 0.000 1.124 134 H CB 2.172 31.847 29.762 -0.145 0.000 1.866 134 H HN 0.113 nan 8.280 nan 0.000 0.550 135 S N 1.716 117.498 115.700 0.137 0.000 2.461 135 S HA 0.131 4.601 4.470 -0.000 0.000 0.245 135 S C 0.576 175.199 174.600 0.038 0.000 1.039 135 S CA -0.519 57.722 58.200 0.068 0.000 1.077 135 S CB 0.318 63.554 63.200 0.059 0.000 1.171 135 S HN 0.572 nan 8.310 nan 0.000 0.433 136 L N 3.595 124.827 121.223 0.016 0.000 2.217 136 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 136 L C 2.527 179.445 176.870 0.079 0.000 1.107 136 L CA 1.504 56.333 54.840 -0.020 0.000 0.783 136 L CB -0.108 41.953 42.059 0.003 0.000 0.919 136 L HN 0.814 nan 8.230 nan 0.000 0.442 137 E N -1.012 119.262 120.200 0.123 0.000 2.427 137 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 137 E C 0.990 177.665 176.600 0.124 0.000 1.028 137 E CA 0.640 57.136 56.400 0.160 0.000 0.864 137 E CB -0.089 29.672 29.700 0.103 0.000 0.813 137 E HN 0.504 nan 8.360 nan 0.000 0.514 138 D N 1.177 121.627 120.400 0.084 0.000 2.144 138 D HA 0.057 4.697 4.640 -0.000 0.000 0.207 138 D C 1.891 178.236 176.300 0.074 0.000 0.970 138 D CA 1.457 55.500 54.000 0.072 0.000 0.853 138 D CB 0.178 41.013 40.800 0.058 0.000 1.007 138 D HN 0.268 nan 8.370 nan 0.000 0.469 139 A N 0.161 123.004 122.820 0.039 0.000 1.933 139 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 139 A C 1.875 179.481 177.584 0.037 0.000 1.175 139 A CA 1.405 53.454 52.037 0.019 0.000 0.628 139 A CB -0.916 18.062 19.000 -0.038 0.000 0.814 139 A HN 0.351 nan 8.150 nan 0.000 0.444 140 H N -1.118 117.991 119.070 0.064 0.000 2.293 140 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 140 H C 2.200 177.558 175.328 0.051 0.000 1.082 140 H CA 1.505 57.586 56.048 0.054 0.000 1.308 140 H CB 0.014 29.801 29.762 0.041 0.000 1.375 140 H HN 0.666 nan 8.280 nan 0.000 0.495 141 E N 0.306 120.619 120.200 0.189 0.000 2.086 141 E HA -0.224 4.125 4.350 -0.000 0.000 0.205 141 E C 1.781 178.447 176.600 0.110 0.000 1.027 141 E CA 1.443 57.914 56.400 0.118 0.000 0.830 141 E CB -0.015 29.741 29.700 0.094 0.000 0.751 141 E HN 0.372 nan 8.360 nan 0.000 0.456 142 I N 0.002 120.647 120.570 0.124 0.000 3.251 142 I HA -0.042 4.128 4.170 -0.000 0.000 0.277 142 I C 2.023 178.238 176.117 0.163 0.000 1.268 142 I CA 0.716 62.105 61.300 0.149 0.000 1.449 142 I CB -0.657 37.447 38.000 0.172 0.000 1.083 142 I HN 0.154 nan 8.210 nan 0.000 0.464 143 A N 1.593 124.500 122.820 0.144 0.000 1.855 143 A HA -0.172 4.148 4.320 -0.000 0.000 0.213 143 A C 2.210 179.835 177.584 0.068 0.000 1.195 143 A CA 1.163 53.274 52.037 0.123 0.000 0.610 143 A CB -0.297 18.787 19.000 0.140 0.000 0.837 143 A HN 0.366 nan 8.150 nan 0.000 0.444 144 K N 0.229 120.670 120.400 0.069 0.000 2.097 144 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 144 K C 1.738 178.344 176.600 0.009 0.000 1.049 144 K CA 1.530 57.833 56.287 0.027 0.000 0.933 144 K CB -0.362 32.154 32.500 0.025 0.000 0.717 144 K HN 0.537 nan 8.250 nan 0.000 0.442 145 N N 0.548 119.266 118.700 0.030 0.000 2.244 145 N HA -0.098 4.641 4.740 -0.000 0.000 0.183 145 N C 1.609 177.113 175.510 -0.009 0.000 1.016 145 N CA 0.590 53.651 53.050 0.019 0.000 0.866 145 N CB 0.160 38.675 38.487 0.045 0.000 0.980 145 N HN -0.051 nan 8.380 nan 0.000 0.430 146 V N 0.973 120.882 119.914 -0.008 0.000 2.667 146 V HA -0.129 3.991 4.120 -0.000 0.000 0.252 146 V C 1.826 177.809 176.094 -0.186 0.000 1.065 146 V CA 1.186 63.421 62.300 -0.109 0.000 1.083 146 V CB -0.159 31.601 31.823 -0.106 0.000 0.692 146 V HN 0.269 nan 8.190 nan 0.000 0.468 147 I N 0.170 120.671 120.570 -0.115 0.000 2.584 147 I HA -0.049 4.121 4.170 -0.000 0.000 0.255 147 I C 2.440 178.495 176.117 -0.102 0.000 1.145 147 I CA 1.193 62.419 61.300 -0.122 0.000 1.462 147 I CB -0.358 37.597 38.000 -0.075 0.000 1.102 147 I HN 0.213 nan 8.210 nan 0.000 0.433 148 A N 0.254 123.030 122.820 -0.073 0.000 2.119 148 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 148 A C 2.250 179.796 177.584 -0.064 0.000 1.153 148 A CA 1.282 53.286 52.037 -0.056 0.000 0.692 148 A CB -0.264 18.716 19.000 -0.032 0.000 0.799 148 A HN 0.258 nan 8.150 nan 0.000 0.458 149 R N -1.701 118.747 120.500 -0.086 0.000 2.167 149 R HA 0.392 4.732 4.340 -0.000 0.000 0.201 149 R C 0.678 176.909 176.300 -0.116 0.000 1.024 149 R CA 0.916 56.964 56.100 -0.086 0.000 1.053 149 R CB 0.274 30.526 30.300 -0.079 0.000 0.987 149 R HN 0.700 nan 8.270 nan 0.000 0.493 150 G N 0.853 109.551 108.800 -0.170 0.000 2.907 150 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 150 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 150 G C -0.662 174.075 174.900 -0.272 0.000 1.115 150 G CA -0.866 44.112 45.100 -0.202 0.000 0.760 150 G HN 0.119 nan 8.290 nan 0.000 0.620 151 I N 2.775 123.121 120.570 -0.372 0.000 2.322 151 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 151 I C 1.488 177.457 176.117 -0.246 0.000 1.060 151 I CA 0.279 61.300 61.300 -0.465 0.000 1.309 151 I CB 0.616 38.155 38.000 -0.767 0.000 1.415 151 I HN 0.720 nan 8.210 nan 0.000 0.492 152 G N 5.442 114.141 108.800 -0.167 0.000 2.531 152 G HA2 0.627 4.587 3.960 -0.000 0.000 0.253 152 G HA3 0.627 4.587 3.960 -0.000 0.000 0.253 152 G C -0.503 174.380 174.900 -0.029 0.000 1.439 152 G CA -0.358 44.695 45.100 -0.079 0.000 1.056 152 G HN 0.370 nan 8.290 nan 0.000 0.555 153 V N 0.922 120.841 119.914 0.007 0.000 2.733 153 V HA 0.345 4.464 4.120 -0.000 0.000 0.306 153 V C -1.193 174.929 176.094 0.046 0.000 1.084 153 V CA -1.036 61.291 62.300 0.046 0.000 0.905 153 V CB 1.946 33.796 31.823 0.045 0.000 1.010 153 V HN 0.746 nan 8.190 nan 0.000 0.424 154 N N 4.542 123.282 118.700 0.066 0.000 2.392 154 N HA 0.471 5.211 4.740 -0.000 0.000 0.283 154 N C -1.236 174.308 175.510 0.058 0.000 1.003 154 N CA -0.940 52.141 53.050 0.052 0.000 0.892 154 N CB 2.592 41.107 38.487 0.046 0.000 1.193 154 N HN 0.626 nan 8.380 nan 0.000 0.487 155 K N 1.692 122.118 120.400 0.044 0.000 2.159 155 K HA 0.326 4.646 4.320 -0.000 0.000 0.266 155 K C -0.287 176.333 176.600 0.033 0.000 0.975 155 K CA -0.472 55.840 56.287 0.042 0.000 0.865 155 K CB 1.552 34.073 32.500 0.035 0.000 1.087 155 K HN 0.442 nan 8.250 nan 0.000 0.446 156 N N 0.000 118.718 118.700 0.031 0.000 1.763 156 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 156 N CA 0.000 53.066 53.050 0.026 0.000 0.885 156 N CB 0.000 38.499 38.487 0.021 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667