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 1zrf_1_B DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.362 176.300 0.103 0.000 2.045 8 D CA 0.000 54.050 54.000 0.084 0.000 0.868 8 D CB 0.000 40.855 40.800 0.091 0.000 0.688 9 P HA -0.193 nan 4.420 nan 0.000 0.215 9 P C 1.916 179.329 177.300 0.189 0.000 1.157 9 P CA 1.915 65.080 63.100 0.108 0.000 0.874 9 P CB 0.134 31.866 31.700 0.053 0.000 0.790 10 T N -2.096 112.564 114.554 0.178 0.000 2.746 10 T HA -0.175 4.178 4.350 0.004 0.000 0.267 10 T C 1.775 176.712 174.700 0.395 0.000 1.039 10 T CA 1.106 63.392 62.100 0.311 0.000 1.142 10 T CB -1.286 67.705 68.868 0.205 0.000 0.866 10 T HN -0.070 nan 8.240 nan 0.000 0.444 11 L N 1.419 122.788 121.223 0.244 0.000 2.017 11 L HA 0.012 4.355 4.340 0.004 0.000 0.208 11 L C 2.558 179.550 176.870 0.203 0.000 1.073 11 L CA 1.834 56.793 54.840 0.198 0.000 0.745 11 L CB -0.838 41.295 42.059 0.122 0.000 0.894 11 L HN 0.318 nan 8.230 nan 0.000 0.432 12 E N -1.533 118.781 120.200 0.190 0.000 2.077 12 E HA -0.279 4.073 4.350 0.004 0.000 0.193 12 E C 1.851 178.573 176.600 0.203 0.000 0.989 12 E CA 1.454 57.945 56.400 0.152 0.000 0.800 12 E CB -0.440 29.341 29.700 0.135 0.000 0.746 12 E HN 0.703 nan 8.360 nan 0.000 0.452 13 W N 0.943 122.314 121.300 0.118 0.000 2.358 13 W HA -0.241 4.421 4.660 0.004 0.000 0.303 13 W C 1.941 178.625 176.519 0.274 0.000 1.208 13 W CA 1.340 58.788 57.345 0.172 0.000 1.274 13 W CB -0.499 29.046 29.460 0.141 0.000 1.138 13 W HN 0.047 nan 8.180 nan 0.000 0.515 14 F N 0.856 120.762 119.950 -0.074 0.000 2.113 14 F HA -0.153 4.377 4.527 0.005 0.000 0.297 14 F C 2.056 177.757 175.800 -0.166 0.000 1.103 14 F CA 2.153 59.976 58.000 -0.294 0.000 1.248 14 F CB -0.920 38.026 39.000 -0.090 0.000 0.999 14 F HN -0.151 nan 8.300 nan 0.000 0.475 15 L N 0.272 121.314 121.223 -0.301 0.000 2.131 15 L HA -0.201 4.142 4.340 0.004 0.000 0.210 15 L C 2.659 179.359 176.870 -0.284 0.000 1.092 15 L CA 1.370 55.986 54.840 -0.375 0.000 0.759 15 L CB -1.025 40.940 42.059 -0.157 0.000 0.903 15 L HN 0.354 nan 8.230 nan 0.000 0.435 16 S N -1.518 114.062 115.700 -0.200 0.000 2.469 16 S HA -0.195 4.278 4.470 0.004 0.000 0.238 16 S C 1.402 175.774 174.600 -0.381 0.000 0.998 16 S CA 0.955 59.010 58.200 -0.241 0.000 0.957 16 S CB -0.508 62.568 63.200 -0.205 0.000 0.764 16 S HN 0.531 nan 8.310 nan 0.000 0.514 17 H N -0.630 118.213 119.070 -0.377 0.000 2.586 17 H HA 0.468 5.026 4.556 0.005 0.000 0.273 17 H C 0.283 175.429 175.328 -0.302 0.000 0.997 17 H CA -0.319 55.531 56.048 -0.330 0.000 1.177 17 H CB 0.011 29.537 29.762 -0.393 0.000 1.471 17 H HN 0.376 nan 8.280 nan 0.000 0.538 18 C N 0.129 119.271 119.300 -0.263 0.000 2.407 18 C HA 0.333 4.796 4.460 0.004 0.000 0.366 18 C C 0.166 175.094 174.990 -0.104 0.000 1.213 18 C CA -0.673 58.217 59.018 -0.212 0.000 2.011 18 C CB 1.419 28.949 27.740 -0.350 0.000 2.306 18 C HN 0.523 nan 8.230 nan 0.000 0.527 19 H N 1.627 120.633 119.070 -0.105 0.000 2.466 19 H HA 0.512 5.070 4.556 0.005 0.000 0.338 19 H C -0.949 174.330 175.328 -0.081 0.000 1.091 19 H CA -0.634 55.356 56.048 -0.097 0.000 1.207 19 H CB 0.821 30.568 29.762 -0.025 0.000 1.466 19 H HN 0.402 nan 8.280 nan 0.000 0.493 20 I N 5.596 126.209 120.570 0.073 0.000 2.353 20 I HA 0.172 4.345 4.170 0.004 0.000 0.293 20 I C 0.166 176.258 176.117 -0.041 0.000 0.992 20 I CA -0.243 61.095 61.300 0.063 0.000 1.268 20 I CB 0.522 38.507 38.000 -0.025 0.000 1.387 20 I HN 0.651 nan 8.210 nan 0.000 0.478 21 H N 4.908 124.057 119.070 0.133 0.000 2.834 21 H HA 0.616 5.174 4.556 0.005 0.000 0.369 21 H C -0.551 174.743 175.328 -0.055 0.000 1.174 21 H CA -0.855 55.189 56.048 -0.007 0.000 1.165 21 H CB 1.913 31.621 29.762 -0.090 0.000 1.820 21 H HN 0.282 nan 8.280 nan 0.000 0.558 22 K N 1.682 122.020 120.400 -0.104 0.000 2.371 22 K HA 0.417 4.740 4.320 0.004 0.000 0.251 22 K C -1.529 174.879 176.600 -0.319 0.000 0.934 22 K CA -0.739 55.499 56.287 -0.081 0.000 0.798 22 K CB 2.232 34.712 32.500 -0.033 0.000 1.204 22 K HN 0.545 nan 8.250 nan 0.000 0.427 23 Y N 1.302 121.644 120.300 0.070 0.000 2.386 23 Y HA 0.286 4.839 4.550 0.005 0.000 0.334 23 Y C -2.199 173.719 175.900 0.029 0.000 1.002 23 Y CA -1.911 56.217 58.100 0.047 0.000 1.068 23 Y CB 2.253 40.733 38.460 0.033 0.000 1.203 23 Y HN 0.419 nan 8.280 nan 0.000 0.443 24 P HA 0.061 nan 4.420 nan 0.000 0.276 24 P C -0.015 177.337 177.300 0.086 0.000 1.252 24 P CA -0.332 62.823 63.100 0.092 0.000 0.802 24 P CB 1.466 33.203 31.700 0.062 0.000 1.035 25 S N 1.025 116.755 115.700 0.051 0.000 2.558 25 S HA -0.022 4.450 4.470 0.004 0.000 0.293 25 S C 0.711 175.326 174.600 0.025 0.000 1.292 25 S CA 0.585 58.803 58.200 0.030 0.000 1.063 25 S CB -0.802 62.407 63.200 0.014 0.000 0.831 25 S HN 0.538 nan 8.310 nan 0.000 0.499 26 K N 0.239 120.645 120.400 0.011 0.000 3.609 26 K HA -0.159 4.164 4.320 0.004 0.000 0.277 26 K C 0.323 176.925 176.600 0.003 0.000 1.196 26 K CA 1.156 57.443 56.287 -0.001 0.000 1.022 26 K CB -2.481 30.018 32.500 -0.002 0.000 1.292 26 K HN 0.881 nan 8.250 nan 0.000 0.484 27 S N 0.670 116.388 115.700 0.031 0.000 2.614 27 S HA 0.321 4.793 4.470 0.004 0.000 0.265 27 S C 0.275 174.870 174.600 -0.008 0.000 1.303 27 S CA -0.389 57.842 58.200 0.051 0.000 1.000 27 S CB 1.465 64.747 63.200 0.137 0.000 0.935 27 S HN 0.123 nan 8.310 nan 0.000 0.551 28 T N 2.836 117.382 114.554 -0.013 0.000 2.733 28 T HA 0.379 4.731 4.350 0.004 0.000 0.294 28 T C 0.749 175.290 174.700 -0.266 0.000 0.956 28 T CA -0.493 61.529 62.100 -0.131 0.000 0.987 28 T CB 0.805 69.598 68.868 -0.125 0.000 0.920 28 T HN 0.452 nan 8.240 nan 0.000 0.470 29 L N 3.497 124.466 121.223 -0.423 0.000 2.145 29 L HA 0.403 4.745 4.340 0.004 0.000 0.201 29 L C 0.588 177.156 176.870 -0.504 0.000 1.075 29 L CA 1.208 55.656 54.840 -0.653 0.000 0.773 29 L CB -0.037 41.502 42.059 -0.865 0.000 0.936 29 L HN 0.596 nan 8.230 nan 0.000 0.451 30 I N -1.087 119.204 120.570 -0.464 0.000 2.498 30 I HA 0.237 4.410 4.170 0.004 0.000 0.290 30 I C -0.746 175.134 176.117 -0.396 0.000 1.032 30 I CA -0.637 60.441 61.300 -0.370 0.000 1.073 30 I CB 1.679 39.477 38.000 -0.336 0.000 1.251 30 I HN 0.052 nan 8.210 nan 0.000 0.426 31 H N 5.533 124.432 119.070 -0.285 0.000 2.488 31 H HA 0.235 4.793 4.556 0.004 0.000 0.322 31 H C -0.524 174.296 175.328 -0.847 0.000 1.078 31 H CA -0.534 55.106 56.048 -0.679 0.000 1.260 31 H CB 1.811 31.286 29.762 -0.477 0.000 1.425 31 H HN 0.554 nan 8.280 nan 0.000 0.471 32 Q N 1.103 120.076 119.800 -1.378 0.000 2.337 32 Q HA 0.192 4.534 4.340 0.004 0.000 0.270 32 Q C 0.714 176.406 176.000 -0.513 0.000 1.002 32 Q CA 0.890 56.197 55.803 -0.827 0.000 0.888 32 Q CB 0.456 28.679 28.738 -0.859 0.000 1.222 32 Q HN 1.067 nan 8.270 nan 0.000 0.400 33 G N 3.052 111.691 108.800 -0.268 0.000 2.234 33 G HA2 -0.230 3.733 3.960 0.004 0.000 0.235 33 G HA3 -0.230 3.733 3.960 0.004 0.000 0.235 33 G C -0.180 174.644 174.900 -0.127 0.000 0.997 33 G CA 0.169 45.171 45.100 -0.163 0.000 0.623 33 G HN 0.641 nan 8.290 nan 0.000 0.514 34 E N 0.754 120.866 120.200 -0.147 0.000 2.345 34 E HA 0.400 4.752 4.350 0.004 0.000 0.259 34 E C 0.300 176.864 176.600 -0.060 0.000 1.117 34 E CA -0.639 55.701 56.400 -0.100 0.000 0.913 34 E CB 0.969 30.607 29.700 -0.102 0.000 1.057 34 E HN 0.262 nan 8.360 nan 0.000 0.432 35 K N 0.856 121.231 120.400 -0.042 0.000 2.412 35 K HA 0.158 4.481 4.320 0.004 0.000 0.281 35 K C -0.931 175.661 176.600 -0.013 0.000 1.027 35 K CA -0.182 56.094 56.287 -0.018 0.000 0.989 35 K CB 0.531 33.021 32.500 -0.016 0.000 0.935 35 K HN 0.518 nan 8.250 nan 0.000 0.475 36 A N 4.620 127.456 122.820 0.026 0.000 2.276 36 A HA 0.212 4.534 4.320 0.004 0.000 0.300 36 A C -0.102 177.458 177.584 -0.039 0.000 1.235 36 A CA -0.323 51.735 52.037 0.034 0.000 0.867 36 A CB 0.346 19.456 19.000 0.182 0.000 1.137 36 A HN 0.998 nan 8.150 nan 0.000 0.527 37 E N 0.680 120.658 120.200 -0.370 0.000 2.679 37 E HA 0.071 4.424 4.350 0.004 0.000 0.221 37 E C -0.190 175.793 176.600 -1.028 0.000 0.928 37 E CA 0.522 56.588 56.400 -0.556 0.000 1.296 37 E CB 1.074 30.649 29.700 -0.209 0.000 1.235 37 E HN 0.794 nan 8.360 nan 0.000 0.622 38 T N -1.063 112.886 114.554 -1.008 0.000 2.909 38 T HA 0.617 4.970 4.350 0.004 0.000 0.299 38 T C -0.990 173.390 174.700 -0.534 0.000 1.073 38 T CA -0.876 60.779 62.100 -0.742 0.000 0.999 38 T CB 2.138 70.717 68.868 -0.482 0.000 1.098 38 T HN -0.013 nan 8.240 nan 0.000 0.477 39 L N 2.555 123.610 121.223 -0.280 0.000 2.322 39 L HA 0.747 5.090 4.340 0.004 0.000 0.279 39 L C -1.676 175.145 176.870 -0.082 0.000 1.036 39 L CA -0.672 54.175 54.840 0.013 0.000 0.807 39 L CB 0.873 42.935 42.059 0.005 0.000 1.226 39 L HN 0.780 nan 8.230 nan 0.000 0.433 40 Y N 3.721 124.128 120.300 0.179 0.000 2.509 40 Y HA 0.532 5.085 4.550 0.005 0.000 0.341 40 Y C -1.178 174.898 175.900 0.294 0.000 1.038 40 Y CA -0.481 57.737 58.100 0.197 0.000 1.089 40 Y CB 1.640 40.156 38.460 0.092 0.000 1.241 40 Y HN 0.527 nan 8.280 nan 0.000 0.468 41 Y N 2.616 123.063 120.300 0.244 0.000 2.332 41 Y HA 0.541 5.094 4.550 0.004 0.000 0.325 41 Y C -1.240 174.697 175.900 0.061 0.000 1.054 41 Y CA -1.178 56.943 58.100 0.035 0.000 1.119 41 Y CB 0.828 39.303 38.460 0.025 0.000 1.168 41 Y HN 0.559 nan 8.280 nan 0.000 0.439 42 I N 7.500 127.821 120.570 -0.416 0.000 2.436 42 I HA 0.046 4.219 4.170 0.004 0.000 0.289 42 I C 0.472 176.422 176.117 -0.280 0.000 1.083 42 I CA 0.015 61.172 61.300 -0.239 0.000 1.372 42 I CB 0.942 38.822 38.000 -0.200 0.000 1.408 42 I HN 0.620 nan 8.210 nan 0.000 0.516 43 V N 5.792 125.719 119.914 0.021 0.000 2.825 43 V HA 0.075 4.198 4.120 0.004 0.000 0.246 43 V C 0.739 176.863 176.094 0.050 0.000 1.068 43 V CA 1.193 63.560 62.300 0.112 0.000 1.088 43 V CB -0.365 31.565 31.823 0.177 0.000 0.733 43 V HN 0.690 nan 8.190 nan 0.000 0.468 44 K N -1.358 119.064 120.400 0.037 0.000 2.542 44 K HA 0.556 4.878 4.320 0.004 0.000 0.259 44 K C -0.237 176.377 176.600 0.022 0.000 0.932 44 K CA 0.175 56.478 56.287 0.027 0.000 0.820 44 K CB 2.443 34.968 32.500 0.041 0.000 1.345 44 K HN 0.304 nan 8.250 nan 0.000 0.432 45 G N 0.766 109.570 108.800 0.007 0.000 2.566 45 G HA2 -0.030 3.933 3.960 0.004 0.000 0.599 45 G HA3 -0.030 3.933 3.960 0.004 0.000 0.599 45 G C -1.180 173.711 174.900 -0.014 0.000 1.292 45 G CA -0.397 44.705 45.100 0.004 0.000 0.922 45 G HN 0.927 nan 8.290 nan 0.000 0.514 46 S N -1.685 114.005 115.700 -0.016 0.000 2.564 46 S HA 0.965 5.437 4.470 0.004 0.000 0.274 46 S C -0.235 174.359 174.600 -0.011 0.000 1.124 46 S CA 0.465 58.653 58.200 -0.021 0.000 0.869 46 S CB 1.916 65.092 63.200 -0.041 0.000 1.105 46 S HN 2.450 nan 8.310 nan 0.000 0.472 47 V N -1.487 118.433 119.914 0.010 0.000 3.158 47 V HA 1.054 5.177 4.120 0.004 0.000 0.311 47 V C -0.367 175.795 176.094 0.113 0.000 1.181 47 V CA -0.824 61.486 62.300 0.017 0.000 1.054 47 V CB 1.123 32.915 31.823 -0.051 0.000 1.085 47 V HN 1.711 nan 8.190 nan 0.000 0.446 48 A N 0.844 123.720 122.820 0.094 0.000 2.355 48 A HA 0.870 5.193 4.320 0.004 0.000 0.317 48 A C -0.845 176.736 177.584 -0.005 0.000 1.094 48 A CA -0.693 51.410 52.037 0.110 0.000 0.764 48 A CB 1.773 20.867 19.000 0.156 0.000 1.230 48 A HN 1.376 nan 8.150 nan 0.000 0.448 49 V N 3.099 122.981 119.914 -0.054 0.000 2.398 49 V HA 0.616 4.739 4.120 0.004 0.000 0.286 49 V C -0.423 175.643 176.094 -0.046 0.000 1.026 49 V CA -0.254 62.022 62.300 -0.040 0.000 0.868 49 V CB 0.593 32.388 31.823 -0.046 0.000 0.982 49 V HN 0.947 nan 8.190 nan 0.000 0.443 50 L N 4.802 126.035 121.223 0.017 0.000 2.415 50 L HA 0.872 5.215 4.340 0.004 0.000 0.256 50 L C -0.694 176.244 176.870 0.113 0.000 1.010 50 L CA -0.796 54.053 54.840 0.014 0.000 0.826 50 L CB 2.092 44.130 42.059 -0.035 0.000 1.405 50 L HN 0.614 nan 8.230 nan 0.000 0.410 51 I N -1.442 119.173 120.570 0.075 0.000 2.740 51 I HA 0.793 4.966 4.170 0.004 0.000 0.303 51 I C -0.976 175.188 176.117 0.079 0.000 1.044 51 I CA -0.836 60.544 61.300 0.133 0.000 1.064 51 I CB 2.200 40.242 38.000 0.071 0.000 1.249 51 I HN 0.683 nan 8.210 nan 0.000 0.433 52 K N 2.253 122.727 120.400 0.122 0.000 2.435 52 K HA 0.406 4.729 4.320 0.004 0.000 0.251 52 K C -1.374 175.262 176.600 0.061 0.000 0.954 52 K CA -0.869 55.447 56.287 0.048 0.000 0.820 52 K CB 1.964 34.468 32.500 0.007 0.000 1.292 52 K HN 0.757 nan 8.250 nan 0.000 0.436 53 D N 0.262 120.677 120.400 0.025 0.000 2.506 53 D HA 0.038 4.681 4.640 0.004 0.000 0.272 53 D C 0.429 176.747 176.300 0.030 0.000 1.214 53 D CA -0.331 53.684 54.000 0.025 0.000 1.067 53 D CB 0.528 41.333 40.800 0.007 0.000 1.117 53 D HN 0.559 nan 8.370 nan 0.000 0.578 54 E N -0.914 119.301 120.200 0.025 0.000 2.204 54 E HA -0.184 4.169 4.350 0.004 0.000 0.195 54 E C 1.237 177.847 176.600 0.017 0.000 0.990 54 E CA 0.888 57.304 56.400 0.026 0.000 0.821 54 E CB 0.030 29.741 29.700 0.019 0.000 0.750 54 E HN 0.609 nan 8.360 nan 0.000 0.477 55 E N -0.645 119.559 120.200 0.007 0.000 2.479 55 E HA 0.016 4.369 4.350 0.004 0.000 0.193 55 E C 0.807 177.399 176.600 -0.012 0.000 1.049 55 E CA 0.418 56.816 56.400 -0.002 0.000 0.870 55 E CB 0.282 29.979 29.700 -0.006 0.000 0.944 55 E HN 0.300 nan 8.360 nan 0.000 0.492 56 G N 1.609 110.401 108.800 -0.014 0.000 2.175 56 G HA2 -0.281 3.682 3.960 0.004 0.000 0.244 56 G HA3 -0.281 3.682 3.960 0.004 0.000 0.244 56 G C 0.066 174.933 174.900 -0.055 0.000 0.982 56 G CA 0.163 45.239 45.100 -0.040 0.000 0.641 56 G HN 0.191 nan 8.290 nan 0.000 0.527 57 K N 1.034 121.411 120.400 -0.038 0.000 2.382 57 K HA 0.399 4.722 4.320 0.004 0.000 0.275 57 K C 0.295 176.865 176.600 -0.050 0.000 1.009 57 K CA 0.335 56.597 56.287 -0.042 0.000 0.970 57 K CB 0.565 33.048 32.500 -0.028 0.000 0.934 57 K HN 0.512 nan 8.250 nan 0.000 0.479 58 E N 1.790 121.953 120.200 -0.061 0.000 2.227 58 E HA 0.395 4.748 4.350 0.004 0.000 0.268 58 E C -0.971 175.597 176.600 -0.054 0.000 0.907 58 E CA -1.020 55.338 56.400 -0.069 0.000 0.786 58 E CB 1.911 31.549 29.700 -0.104 0.000 1.191 58 E HN 0.256 nan 8.360 nan 0.000 0.411 59 M N 2.496 122.066 119.600 -0.050 0.000 2.263 59 M HA 0.388 4.870 4.480 0.004 0.000 0.295 59 M C -2.052 174.205 176.300 -0.071 0.000 1.028 59 M CA -0.274 54.993 55.300 -0.054 0.000 0.921 59 M CB 1.198 33.773 32.600 -0.041 0.000 1.601 59 M HN 0.500 nan 8.290 nan 0.000 0.440 60 I N 6.175 126.682 120.570 -0.105 0.000 2.352 60 I HA 0.138 4.311 4.170 0.004 0.000 0.290 60 I C 0.569 176.578 176.117 -0.179 0.000 1.036 60 I CA -0.104 61.094 61.300 -0.170 0.000 1.336 60 I CB 0.923 38.763 38.000 -0.266 0.000 1.407 60 I HN 0.848 nan 8.210 nan 0.000 0.497 61 L N 4.187 125.317 121.223 -0.156 0.000 2.307 61 L HA 0.143 4.486 4.340 0.004 0.000 0.211 61 L C 0.826 177.599 176.870 -0.161 0.000 1.099 61 L CA 0.646 55.411 54.840 -0.125 0.000 0.816 61 L CB 0.176 42.191 42.059 -0.074 0.000 0.952 61 L HN 0.722 nan 8.230 nan 0.000 0.455 62 S N -2.449 113.108 115.700 -0.238 0.000 2.633 62 S HA 0.382 4.855 4.470 0.004 0.000 0.271 62 S C -1.986 172.444 174.600 -0.283 0.000 1.112 62 S CA -0.667 57.390 58.200 -0.238 0.000 0.828 62 S CB 0.645 63.791 63.200 -0.090 0.000 1.086 62 S HN -0.041 nan 8.310 nan 0.000 0.461 63 Y N 1.525 121.814 120.300 -0.017 0.000 2.377 63 Y HA 0.721 5.275 4.550 0.006 0.000 0.339 63 Y C 0.058 175.944 175.900 -0.023 0.000 1.011 63 Y CA -0.770 57.316 58.100 -0.024 0.000 1.093 63 Y CB 1.473 39.920 38.460 -0.021 0.000 1.201 63 Y HN 0.588 nan 8.280 nan 0.000 0.455 64 L N 3.247 124.548 121.223 0.130 0.000 2.341 64 L HA 0.586 4.929 4.340 0.004 0.000 0.267 64 L C -0.891 175.991 176.870 0.019 0.000 1.009 64 L CA -0.797 54.074 54.840 0.051 0.000 0.819 64 L CB 2.252 44.320 42.059 0.015 0.000 1.323 64 L HN 0.705 nan 8.230 nan 0.000 0.425 65 N N -0.885 117.807 118.700 -0.013 0.000 3.038 65 N HA 0.312 5.055 4.740 0.004 0.000 0.307 65 N C -1.466 173.991 175.510 -0.087 0.000 1.441 65 N CA -1.023 52.005 53.050 -0.037 0.000 0.772 65 N CB 0.502 38.976 38.487 -0.021 0.000 1.651 65 N HN 0.534 nan 8.380 nan 0.000 0.593 66 Q N -0.148 119.603 119.800 -0.081 0.000 2.304 66 Q HA 0.266 4.608 4.340 0.004 0.000 0.301 66 Q C 0.542 176.441 176.000 -0.168 0.000 1.063 66 Q CA 0.819 56.547 55.803 -0.124 0.000 0.947 66 Q CB -0.002 28.705 28.738 -0.051 0.000 1.201 66 Q HN 0.833 nan 8.270 nan 0.000 0.389 67 G N 2.260 110.839 108.800 -0.367 0.000 2.213 67 G HA2 -0.192 3.771 3.960 0.004 0.000 0.236 67 G HA3 -0.192 3.771 3.960 0.004 0.000 0.236 67 G C -0.498 174.138 174.900 -0.440 0.000 0.991 67 G CA 0.042 44.942 45.100 -0.333 0.000 0.629 67 G HN 0.723 nan 8.290 nan 0.000 0.517 68 D N 0.285 120.440 120.400 -0.409 0.000 2.210 68 D HA 0.594 5.237 4.640 0.004 0.000 0.249 68 D C 0.224 176.361 176.300 -0.272 0.000 1.062 68 D CA -0.146 53.725 54.000 -0.216 0.000 0.891 68 D CB 0.902 41.657 40.800 -0.074 0.000 1.186 68 D HN 0.080 nan 8.370 nan 0.000 0.432 69 F N 0.993 120.938 119.950 -0.009 0.000 2.370 69 F HA 0.449 4.978 4.527 0.004 0.000 0.324 69 F C 0.811 176.647 175.800 0.060 0.000 1.116 69 F CA -0.318 57.733 58.000 0.086 0.000 1.123 69 F CB 0.817 39.886 39.000 0.115 0.000 1.238 69 F HN 0.055 nan 8.300 nan 0.000 0.536 70 I N -0.321 120.446 120.570 0.328 0.000 2.913 70 I HA 0.508 4.681 4.170 0.004 0.000 0.302 70 I C 0.355 176.630 176.117 0.264 0.000 1.246 70 I CA -1.193 60.218 61.300 0.184 0.000 1.010 70 I CB 1.903 39.915 38.000 0.020 0.000 1.259 70 I HN 0.668 nan 8.210 nan 0.000 0.434 71 G N 2.720 111.621 108.800 0.168 0.000 2.198 71 G HA2 -0.231 3.732 3.960 0.004 0.000 0.260 71 G HA3 -0.231 3.732 3.960 0.004 0.000 0.260 71 G C 0.740 175.806 174.900 0.278 0.000 1.025 71 G CA 0.651 45.891 45.100 0.233 0.000 0.769 71 G HN 0.932 nan 8.290 nan 0.000 0.507 72 E N 0.023 120.336 120.200 0.188 0.000 2.318 72 E HA 0.050 4.403 4.350 0.004 0.000 0.193 72 E C 2.450 179.126 176.600 0.126 0.000 0.998 72 E CA 0.536 57.003 56.400 0.112 0.000 0.859 72 E CB -0.431 29.305 29.700 0.060 0.000 0.812 72 E HN 0.561 nan 8.360 nan 0.000 0.492 73 L N 0.829 122.141 121.223 0.148 0.000 2.265 73 L HA -0.014 4.329 4.340 0.004 0.000 0.215 73 L C 2.342 179.293 176.870 0.134 0.000 1.117 73 L CA 1.304 56.234 54.840 0.149 0.000 0.782 73 L CB -0.520 41.593 42.059 0.091 0.000 0.914 73 L HN 0.245 nan 8.230 nan 0.000 0.441 74 G N -0.495 108.380 108.800 0.125 0.000 2.985 74 G HA2 -0.050 3.913 3.960 0.004 0.000 0.209 74 G HA3 -0.050 3.913 3.960 0.004 0.000 0.209 74 G C 1.434 176.201 174.900 -0.221 0.000 1.165 74 G CA -0.190 44.972 45.100 0.102 0.000 0.776 74 G HN 0.212 nan 8.290 nan 0.000 0.541 75 L N -0.839 119.993 121.223 -0.652 0.000 2.240 75 L HA 0.323 4.665 4.340 0.004 0.000 0.211 75 L C 1.688 178.068 176.870 -0.816 0.000 1.106 75 L CA 1.315 55.413 54.840 -1.236 0.000 0.793 75 L CB -0.223 41.011 42.059 -1.374 0.000 0.927 75 L HN 0.174 nan 8.230 nan 0.000 0.446 76 F N -0.552 119.264 119.950 -0.222 0.000 2.765 76 F HA 0.292 4.823 4.527 0.006 0.000 0.302 76 F C 0.879 176.630 175.800 -0.081 0.000 1.111 76 F CA -0.130 57.796 58.000 -0.123 0.000 1.359 76 F CB 0.040 38.987 39.000 -0.088 0.000 1.097 76 F HN 0.089 nan 8.300 nan 0.000 0.577 77 E N 0.284 120.509 120.200 0.043 0.000 2.331 77 E HA 0.199 4.552 4.350 0.004 0.000 0.275 77 E C -0.753 175.858 176.600 0.018 0.000 0.895 77 E CA -0.683 55.740 56.400 0.040 0.000 0.753 77 E CB 1.480 31.215 29.700 0.058 0.000 1.216 77 E HN -0.118 nan 8.360 nan 0.000 0.434 78 E N 0.954 121.167 120.200 0.022 0.000 2.373 78 E HA 0.254 4.607 4.350 0.004 0.000 0.263 78 E C 0.492 177.113 176.600 0.036 0.000 1.073 78 E CA 0.696 57.115 56.400 0.031 0.000 0.894 78 E CB 1.148 30.864 29.700 0.026 0.000 1.008 78 E HN 0.851 nan 8.360 nan 0.000 0.420 79 G N 2.308 111.134 108.800 0.044 0.000 2.249 79 G HA2 -0.299 3.664 3.960 0.004 0.000 0.273 79 G HA3 -0.299 3.664 3.960 0.004 0.000 0.273 79 G C 0.108 175.030 174.900 0.036 0.000 1.036 79 G CA 0.356 45.478 45.100 0.036 0.000 0.824 79 G HN 0.413 nan 8.290 nan 0.000 0.504 80 Q N -0.382 119.451 119.800 0.054 0.000 2.227 80 Q HA 0.515 4.858 4.340 0.004 0.000 0.245 80 Q C 0.145 176.173 176.000 0.047 0.000 0.926 80 Q CA -0.325 55.509 55.803 0.051 0.000 0.895 80 Q CB 1.414 30.191 28.738 0.066 0.000 1.230 80 Q HN 0.630 nan 8.270 nan 0.000 0.450 81 E N 1.222 121.436 120.200 0.024 0.000 2.221 81 E HA 0.319 4.671 4.350 0.004 0.000 0.268 81 E C -0.713 175.883 176.600 -0.006 0.000 0.933 81 E CA -1.042 55.358 56.400 -0.000 0.000 0.809 81 E CB 1.232 30.918 29.700 -0.023 0.000 1.190 81 E HN 0.146 nan 8.360 nan 0.000 0.406 82 R N 1.222 121.701 120.500 -0.034 0.000 2.502 82 R HA -0.028 4.315 4.340 0.004 0.000 0.292 82 R C 0.962 177.218 176.300 -0.073 0.000 0.998 82 R CA 0.196 56.264 56.100 -0.053 0.000 1.056 82 R CB 0.077 30.309 30.300 -0.114 0.000 0.939 82 R HN 0.690 nan 8.270 nan 0.000 0.411 83 S N 0.886 116.562 115.700 -0.039 0.000 2.522 83 S HA 0.188 4.661 4.470 0.004 0.000 0.227 83 S C 0.711 175.288 174.600 -0.039 0.000 0.986 83 S CA 0.327 58.508 58.200 -0.031 0.000 0.929 83 S CB 0.289 63.485 63.200 -0.006 0.000 0.769 83 S HN 0.746 nan 8.310 nan 0.000 0.529 84 A N -0.485 122.293 122.820 -0.070 0.000 2.540 84 A HA 0.587 4.910 4.320 0.004 0.000 0.291 84 A C -1.946 175.591 177.584 -0.078 0.000 1.083 84 A CA -1.171 50.849 52.037 -0.028 0.000 0.650 84 A CB -0.123 18.892 19.000 0.026 0.000 1.292 84 A HN 0.357 nan 8.150 nan 0.000 0.435 85 W N -0.136 121.121 121.300 -0.072 0.000 2.375 85 W HA 0.580 5.241 4.660 0.002 0.000 0.336 85 W C -0.285 176.149 176.519 -0.143 0.000 1.160 85 W CA -0.201 57.077 57.345 -0.111 0.000 1.266 85 W CB 1.561 30.963 29.460 -0.097 0.000 1.195 85 W HN 0.395 nan 8.180 nan 0.000 0.599 86 V N 3.357 123.296 119.914 0.043 0.000 2.482 86 V HA 0.453 4.576 4.120 0.004 0.000 0.295 86 V C -0.334 175.698 176.094 -0.104 0.000 1.026 86 V CA -1.296 60.961 62.300 -0.072 0.000 0.856 86 V CB 1.320 33.026 31.823 -0.195 0.000 1.001 86 V HN 0.536 nan 8.190 nan 0.000 0.424 87 R N 3.466 123.926 120.500 -0.067 0.000 2.562 87 R HA 0.807 5.150 4.340 0.004 0.000 0.298 87 R C -0.078 176.182 176.300 -0.066 0.000 0.961 87 R CA -0.429 55.626 56.100 -0.075 0.000 0.881 87 R CB 1.793 32.063 30.300 -0.051 0.000 1.159 87 R HN 0.817 nan 8.270 nan 0.000 0.450 88 A N 3.506 126.282 122.820 -0.073 0.000 2.440 88 A HA 0.174 4.497 4.320 0.004 0.000 0.251 88 A C 0.237 177.815 177.584 -0.010 0.000 1.089 88 A CA -0.084 51.930 52.037 -0.039 0.000 0.779 88 A CB 0.570 19.568 19.000 -0.003 0.000 1.022 88 A HN 0.973 nan 8.150 nan 0.000 0.492 89 K N 0.296 120.693 120.400 -0.006 0.000 2.190 89 K HA 0.057 4.379 4.320 0.004 0.000 0.202 89 K C 0.862 177.451 176.600 -0.018 0.000 1.045 89 K CA 1.455 57.733 56.287 -0.014 0.000 0.976 89 K CB 0.102 32.578 32.500 -0.040 0.000 0.849 89 K HN 0.901 nan 8.250 nan 0.000 0.468 90 T N -1.766 112.780 114.554 -0.013 0.000 2.905 90 T HA 0.647 4.999 4.350 0.004 0.000 0.283 90 T C -0.275 174.438 174.700 0.021 0.000 1.031 90 T CA -1.111 60.987 62.100 -0.004 0.000 1.002 90 T CB 1.652 70.513 68.868 -0.013 0.000 1.200 90 T HN 0.071 nan 8.240 nan 0.000 0.560 91 A N -0.040 122.797 122.820 0.029 0.000 2.440 91 A HA 0.540 4.863 4.320 0.004 0.000 0.251 91 A C 0.257 177.881 177.584 0.067 0.000 1.089 91 A CA -0.627 51.442 52.037 0.054 0.000 0.779 91 A CB -0.896 18.130 19.000 0.042 0.000 1.022 91 A HN 0.964 nan 8.150 nan 0.000 0.492 92 C N 1.238 120.607 119.300 0.115 0.000 2.614 92 C HA 0.687 5.150 4.460 0.004 0.000 0.320 92 C C 0.202 175.293 174.990 0.169 0.000 1.200 92 C CA -0.564 58.531 59.018 0.129 0.000 1.700 92 C CB 1.320 29.142 27.740 0.135 0.000 2.275 92 C HN 0.919 nan 8.230 nan 0.000 0.492 93 E N 1.317 121.600 120.200 0.139 0.000 2.155 93 E HA 0.649 5.002 4.350 0.004 0.000 0.264 93 E C -1.609 175.101 176.600 0.183 0.000 0.886 93 E CA -0.159 56.328 56.400 0.145 0.000 0.752 93 E CB 1.144 30.901 29.700 0.095 0.000 1.133 93 E HN 0.553 nan 8.360 nan 0.000 0.414 94 V N 2.548 122.620 119.914 0.264 0.000 2.656 94 V HA 0.627 4.749 4.120 0.004 0.000 0.307 94 V C -0.134 176.145 176.094 0.308 0.000 1.051 94 V CA -0.978 61.504 62.300 0.304 0.000 0.893 94 V CB 1.601 33.671 31.823 0.411 0.000 0.999 94 V HN 0.798 nan 8.190 nan 0.000 0.426 95 A N 3.706 126.698 122.820 0.286 0.000 2.331 95 A HA 0.768 5.091 4.320 0.004 0.000 0.283 95 A C -0.134 177.555 177.584 0.175 0.000 1.142 95 A CA -0.380 51.775 52.037 0.196 0.000 0.812 95 A CB 0.381 19.463 19.000 0.136 0.000 1.074 95 A HN 0.887 nan 8.150 nan 0.000 0.497 96 E N 1.027 121.282 120.200 0.091 0.000 2.248 96 E HA 0.660 5.013 4.350 0.004 0.000 0.267 96 E C -1.371 175.188 176.600 -0.067 0.000 0.877 96 E CA -0.410 55.941 56.400 -0.082 0.000 0.759 96 E CB 2.616 32.226 29.700 -0.149 0.000 1.182 96 E HN 0.630 nan 8.360 nan 0.000 0.418 97 I N 1.112 121.620 120.570 -0.104 0.000 2.827 97 I HA 0.248 4.421 4.170 0.004 0.000 0.298 97 I C -0.687 175.400 176.117 -0.048 0.000 1.235 97 I CA -0.571 60.714 61.300 -0.025 0.000 1.021 97 I CB 2.020 40.063 38.000 0.072 0.000 1.259 97 I HN 0.681 nan 8.210 nan 0.000 0.427 98 S N 5.068 120.758 115.700 -0.016 0.000 2.585 98 S HA 0.182 4.655 4.470 0.004 0.000 0.273 98 S C 0.797 175.467 174.600 0.117 0.000 1.339 98 S CA -0.222 57.955 58.200 -0.038 0.000 1.028 98 S CB 0.706 63.901 63.200 -0.008 0.000 0.906 98 S HN 0.594 nan 8.310 nan 0.000 0.528 99 Y N 1.612 121.920 120.300 0.015 0.000 2.165 99 Y HA -0.101 4.452 4.550 0.004 0.000 0.286 99 Y C 2.482 178.429 175.900 0.079 0.000 1.155 99 Y CA 1.351 59.472 58.100 0.035 0.000 1.164 99 Y CB -0.915 37.534 38.460 -0.018 0.000 0.978 99 Y HN 0.850 nan 8.280 nan 0.000 0.513 100 K N 0.494 121.022 120.400 0.213 0.000 2.020 100 K HA -0.298 4.025 4.320 0.004 0.000 0.212 100 K C 2.213 178.883 176.600 0.118 0.000 1.050 100 K CA 2.224 58.587 56.287 0.128 0.000 0.929 100 K CB -0.134 32.416 32.500 0.082 0.000 0.714 100 K HN 0.001 nan 8.250 nan 0.000 0.443 101 K N 0.255 120.730 120.400 0.124 0.000 2.148 101 K HA -0.111 4.211 4.320 0.004 0.000 0.204 101 K C 1.844 178.523 176.600 0.131 0.000 1.050 101 K CA 1.144 57.492 56.287 0.103 0.000 0.942 101 K CB -0.525 32.028 32.500 0.088 0.000 0.724 101 K HN 0.227 nan 8.250 nan 0.000 0.446 102 F N 1.145 121.132 119.950 0.062 0.000 2.134 102 F HA -0.102 4.428 4.527 0.004 0.000 0.299 102 F C 1.805 177.619 175.800 0.024 0.000 1.097 102 F CA 1.517 59.562 58.000 0.075 0.000 1.264 102 F CB -0.059 39.015 39.000 0.124 0.000 1.001 102 F HN -0.045 nan 8.300 nan 0.000 0.479 103 R N -0.143 120.398 120.500 0.068 0.000 2.105 103 R HA -0.193 4.150 4.340 0.004 0.000 0.239 103 R C 2.254 178.500 176.300 -0.090 0.000 1.135 103 R CA 1.793 57.860 56.100 -0.056 0.000 0.967 103 R CB -0.506 29.797 30.300 0.004 0.000 0.861 103 R HN 0.435 nan 8.270 nan 0.000 0.442 104 Q N 0.248 120.023 119.800 -0.041 0.000 2.124 104 Q HA -0.094 4.248 4.340 0.004 0.000 0.202 104 Q C 2.093 178.068 176.000 -0.041 0.000 0.977 104 Q CA 1.107 56.894 55.803 -0.026 0.000 0.850 104 Q CB 0.037 28.778 28.738 0.005 0.000 0.901 104 Q HN 0.372 nan 8.270 nan 0.000 0.429 105 L N 0.026 121.180 121.223 -0.114 0.000 2.156 105 L HA -0.147 4.196 4.340 0.004 0.000 0.208 105 L C 2.204 179.067 176.870 -0.012 0.000 1.095 105 L CA 0.721 55.534 54.840 -0.046 0.000 0.770 105 L CB -0.372 41.520 42.059 -0.279 0.000 0.914 105 L HN 0.279 nan 8.230 nan 0.000 0.439 106 I N -0.257 120.160 120.570 -0.255 0.000 2.264 106 I HA -0.334 3.839 4.170 0.004 0.000 0.248 106 I C 2.633 178.695 176.117 -0.091 0.000 1.111 106 I CA 1.350 62.512 61.300 -0.229 0.000 1.382 106 I CB -0.249 37.578 38.000 -0.289 0.000 1.060 106 I HN 0.381 nan 8.210 nan 0.000 0.418 107 Q N 0.116 119.880 119.800 -0.061 0.000 2.030 107 Q HA -0.211 4.132 4.340 0.004 0.000 0.204 107 Q C 2.431 178.416 176.000 -0.026 0.000 0.986 107 Q CA 2.307 58.090 55.803 -0.032 0.000 0.843 107 Q CB -0.341 28.386 28.738 -0.017 0.000 0.904 107 Q HN 0.610 nan 8.270 nan 0.000 0.420 108 V N -1.176 118.738 119.914 0.000 0.000 2.667 108 V HA -0.029 4.094 4.120 0.004 0.000 0.252 108 V C 0.375 176.391 176.094 -0.131 0.000 1.065 108 V CA 1.371 63.646 62.300 -0.042 0.000 1.083 108 V CB -0.094 31.730 31.823 0.001 0.000 0.692 108 V HN 0.296 nan 8.190 nan 0.000 0.468 109 N N 0.742 119.381 118.700 -0.102 0.000 2.732 109 N HA 0.355 5.098 4.740 0.004 0.000 0.247 109 N C -2.116 173.359 175.510 -0.058 0.000 1.305 109 N CA -1.412 51.550 53.050 -0.146 0.000 0.762 109 N CB 1.576 39.854 38.487 -0.347 0.000 1.361 109 N HN 0.127 nan 8.380 nan 0.000 0.545 110 P HA -0.031 nan 4.420 nan 0.000 0.239 110 P C 0.402 177.687 177.300 -0.025 0.000 1.184 110 P CA 0.619 63.692 63.100 -0.045 0.000 0.760 110 P CB 0.463 32.142 31.700 -0.036 0.000 0.884 111 D N -0.276 120.113 120.400 -0.018 0.000 2.312 111 D HA -0.128 4.515 4.640 0.004 0.000 0.211 111 D C 1.658 177.977 176.300 0.032 0.000 0.964 111 D CA 0.252 54.255 54.000 0.006 0.000 0.877 111 D CB -0.591 40.211 40.800 0.003 0.000 0.924 111 D HN -0.017 nan 8.370 nan 0.000 0.515 112 I N 0.114 120.701 120.570 0.028 0.000 2.439 112 I HA -0.069 4.104 4.170 0.004 0.000 0.251 112 I C 1.835 177.965 176.117 0.021 0.000 1.139 112 I CA 0.859 62.180 61.300 0.036 0.000 1.438 112 I CB -0.230 37.766 38.000 -0.006 0.000 1.085 112 I HN 0.167 nan 8.210 nan 0.000 0.427 113 L N -0.690 120.525 121.223 -0.013 0.000 2.093 113 L HA -0.188 4.155 4.340 0.004 0.000 0.208 113 L C 2.418 179.312 176.870 0.040 0.000 1.085 113 L CA 1.457 56.315 54.840 0.030 0.000 0.755 113 L CB -0.243 41.830 42.059 0.025 0.000 0.904 113 L HN 0.327 nan 8.230 nan 0.000 0.435 114 M N 0.082 119.702 119.600 0.034 0.000 2.080 114 M HA -0.239 4.243 4.480 0.004 0.000 0.260 114 M C 2.241 178.576 176.300 0.057 0.000 1.068 114 M CA 1.890 57.213 55.300 0.038 0.000 1.109 114 M CB -0.272 32.348 32.600 0.033 0.000 1.342 114 M HN 0.043 nan 8.290 nan 0.000 0.405 115 R N -0.746 119.806 120.500 0.086 0.000 2.092 115 R HA -0.122 4.221 4.340 0.004 0.000 0.231 115 R C 2.090 178.479 176.300 0.148 0.000 1.119 115 R CA 1.461 57.649 56.100 0.148 0.000 0.970 115 R CB -0.831 29.605 30.300 0.228 0.000 0.864 115 R HN 0.362 nan 8.270 nan 0.000 0.440 116 L N 0.662 121.894 121.223 0.015 0.000 2.027 116 L HA -0.073 4.270 4.340 0.004 0.000 0.206 116 L C 1.877 178.733 176.870 -0.023 0.000 1.074 116 L CA 1.833 56.569 54.840 -0.174 0.000 0.745 116 L CB -0.466 41.354 42.059 -0.398 0.000 0.898 116 L HN -0.036 nan 8.230 nan 0.000 0.433 117 S N 0.269 115.976 115.700 0.012 0.000 2.382 117 S HA -0.147 4.326 4.470 0.004 0.000 0.228 117 S C 2.128 176.736 174.600 0.013 0.000 1.027 117 S CA 1.094 59.297 58.200 0.004 0.000 0.991 117 S CB -0.758 62.443 63.200 0.003 0.000 0.823 117 S HN 0.675 nan 8.310 nan 0.000 0.469 118 A N 1.523 124.366 122.820 0.039 0.000 1.940 118 A HA -0.193 4.129 4.320 0.004 0.000 0.219 118 A C 2.143 179.762 177.584 0.058 0.000 1.176 118 A CA 1.423 53.489 52.037 0.048 0.000 0.631 118 A CB -0.557 18.483 19.000 0.067 0.000 0.814 118 A HN 0.572 nan 8.150 nan 0.000 0.446 119 Q N -1.147 118.705 119.800 0.086 0.000 2.123 119 Q HA -0.011 4.332 4.340 0.004 0.000 0.199 119 Q C 2.162 178.198 176.000 0.059 0.000 0.966 119 Q CA 1.305 57.166 55.803 0.097 0.000 0.845 119 Q CB -0.227 28.616 28.738 0.175 0.000 0.907 119 Q HN 0.701 nan 8.270 nan 0.000 0.439 120 M N 0.117 119.738 119.600 0.035 0.000 2.175 120 M HA -0.124 4.358 4.480 0.004 0.000 0.264 120 M C 2.344 178.639 176.300 -0.008 0.000 1.063 120 M CA 1.248 56.551 55.300 0.005 0.000 1.119 120 M CB -0.300 32.281 32.600 -0.032 0.000 1.377 120 M HN 0.232 nan 8.290 nan 0.000 0.415 121 A N 0.463 123.280 122.820 -0.006 0.000 1.877 121 A HA -0.213 4.110 4.320 0.004 0.000 0.216 121 A C 2.116 179.701 177.584 0.003 0.000 1.186 121 A CA 1.967 53.999 52.037 -0.009 0.000 0.620 121 A CB -0.596 18.402 19.000 -0.004 0.000 0.822 121 A HN 0.354 nan 8.150 nan 0.000 0.443 122 R N 0.151 120.661 120.500 0.017 0.000 2.096 122 R HA -0.043 4.299 4.340 0.004 0.000 0.235 122 R C 2.160 178.469 176.300 0.015 0.000 1.127 122 R CA 1.814 57.926 56.100 0.020 0.000 0.968 122 R CB -0.540 29.780 30.300 0.033 0.000 0.861 122 R HN 0.577 nan 8.270 nan 0.000 0.440 123 R N -0.380 120.130 120.500 0.016 0.000 2.115 123 R HA -0.082 4.260 4.340 0.004 0.000 0.230 123 R C 2.058 178.355 176.300 -0.004 0.000 1.111 123 R CA 1.243 57.348 56.100 0.009 0.000 0.976 123 R CB -0.484 29.824 30.300 0.014 0.000 0.870 123 R HN 0.166 nan 8.270 nan 0.000 0.445 124 L N 1.271 122.489 121.223 -0.008 0.000 2.072 124 L HA -0.134 4.208 4.340 0.004 0.000 0.205 124 L C 1.990 178.853 176.870 -0.011 0.000 1.079 124 L CA 1.702 56.532 54.840 -0.016 0.000 0.752 124 L CB -0.291 41.754 42.059 -0.024 0.000 0.906 124 L HN 0.107 nan 8.230 nan 0.000 0.436 125 Q N -1.296 118.502 119.800 -0.005 0.000 2.050 125 Q HA -0.188 4.154 4.340 0.004 0.000 0.202 125 Q C 2.187 178.187 176.000 0.000 0.000 0.980 125 Q CA 1.970 57.773 55.803 0.000 0.000 0.840 125 Q CB -0.370 28.372 28.738 0.006 0.000 0.898 125 Q HN 0.423 nan 8.270 nan 0.000 0.424 126 V N 0.627 120.542 119.914 0.001 0.000 2.295 126 V HA -0.257 3.866 4.120 0.004 0.000 0.246 126 V C 2.163 178.249 176.094 -0.013 0.000 1.049 126 V CA 2.223 64.522 62.300 -0.002 0.000 1.024 126 V CB -0.768 31.055 31.823 0.000 0.000 0.648 126 V HN 0.456 nan 8.190 nan 0.000 0.447 127 T N -0.632 113.911 114.554 -0.018 0.000 2.867 127 T HA -0.138 4.215 4.350 0.004 0.000 0.268 127 T C 2.095 176.776 174.700 -0.031 0.000 1.057 127 T CA 1.582 63.664 62.100 -0.029 0.000 1.136 127 T CB -0.191 68.660 68.868 -0.029 0.000 0.874 127 T HN 0.470 nan 8.240 nan 0.000 0.466 128 S N 0.963 116.650 115.700 -0.023 0.000 2.383 128 S HA -0.085 4.388 4.470 0.004 0.000 0.227 128 S C 2.040 176.626 174.600 -0.022 0.000 1.026 128 S CA 0.806 58.992 58.200 -0.023 0.000 0.981 128 S CB -0.205 62.988 63.200 -0.011 0.000 0.818 128 S HN 0.579 nan 8.310 nan 0.000 0.472 129 E N 1.304 121.498 120.200 -0.010 0.000 2.110 129 E HA -0.183 4.170 4.350 0.004 0.000 0.193 129 E C 2.081 178.670 176.600 -0.019 0.000 0.988 129 E CA 0.944 57.345 56.400 0.001 0.000 0.804 129 E CB -0.048 29.658 29.700 0.010 0.000 0.745 129 E HN 0.380 nan 8.360 nan 0.000 0.458 130 K N 0.196 120.576 120.400 -0.032 0.000 2.097 130 K HA -0.122 4.201 4.320 0.004 0.000 0.206 130 K C 2.048 178.603 176.600 -0.076 0.000 1.049 130 K CA 1.186 57.444 56.287 -0.047 0.000 0.933 130 K CB 0.085 32.555 32.500 -0.050 0.000 0.717 130 K HN 0.017 nan 8.250 nan 0.000 0.442 131 V N 0.723 120.584 119.914 -0.089 0.000 2.295 131 V HA -0.206 3.917 4.120 0.004 0.000 0.246 131 V C 2.407 178.359 176.094 -0.236 0.000 1.049 131 V CA 2.181 64.400 62.300 -0.136 0.000 1.024 131 V CB -0.967 30.785 31.823 -0.117 0.000 0.648 131 V HN 0.612 nan 8.190 nan 0.000 0.447 132 G N 0.213 108.885 108.800 -0.212 0.000 2.440 132 G HA2 -0.284 3.679 3.960 0.004 0.000 0.218 132 G HA3 -0.284 3.679 3.960 0.004 0.000 0.218 132 G C 1.433 176.171 174.900 -0.270 0.000 1.154 132 G CA 1.002 45.898 45.100 -0.339 0.000 0.767 132 G HN 0.522 nan 8.290 nan 0.000 0.552 133 N N 0.477 119.125 118.700 -0.088 0.000 2.120 133 N HA -0.026 4.716 4.740 0.004 0.000 0.188 133 N C 2.265 177.735 175.510 -0.067 0.000 1.024 133 N CA 0.664 53.699 53.050 -0.025 0.000 0.852 133 N CB -0.352 38.130 38.487 -0.008 0.000 1.003 133 N HN 0.300 nan 8.380 nan 0.000 0.424 134 L N 0.296 121.449 121.223 -0.116 0.000 2.141 134 L HA -0.043 4.300 4.340 0.004 0.000 0.209 134 L C 2.231 179.019 176.870 -0.138 0.000 1.094 134 L CA 0.923 55.700 54.840 -0.105 0.000 0.763 134 L CB -0.260 41.738 42.059 -0.102 0.000 0.908 134 L HN 0.126 nan 8.230 nan 0.000 0.437 135 A N -0.875 121.776 122.820 -0.282 0.000 1.984 135 A HA -0.035 4.288 4.320 0.004 0.000 0.214 135 A C 1.704 179.189 177.584 -0.165 0.000 1.173 135 A CA 0.859 52.697 52.037 -0.332 0.000 0.673 135 A CB -0.245 18.385 19.000 -0.617 0.000 0.830 135 A HN 0.321 nan 8.150 nan 0.000 0.453 136 F N -0.481 119.466 119.950 -0.005 0.000 2.678 136 F HA 0.411 4.937 4.527 -0.002 0.000 0.291 136 F C 0.494 176.292 175.800 -0.004 0.000 1.123 136 F CA -0.527 57.471 58.000 -0.004 0.000 1.395 136 F CB -0.278 38.720 39.000 -0.003 0.000 1.121 136 F HN -0.066 nan 8.300 nan 0.000 0.592 137 L N 0.821 122.134 121.223 0.150 0.000 2.334 137 L HA 0.372 4.714 4.340 0.004 0.000 0.276 137 L C -0.358 176.542 176.870 0.050 0.000 1.014 137 L CA -1.299 53.595 54.840 0.090 0.000 0.815 137 L CB 1.262 43.363 42.059 0.069 0.000 1.268 137 L HN -0.030 nan 8.230 nan 0.000 0.428 138 D N 0.927 121.351 120.400 0.040 0.000 2.377 138 D HA 0.115 4.757 4.640 0.004 0.000 0.245 138 D C 0.973 177.282 176.300 0.015 0.000 1.196 138 D CA -0.655 53.359 54.000 0.024 0.000 0.962 138 D CB 0.847 41.659 40.800 0.021 0.000 1.127 138 D HN 0.150 nan 8.370 nan 0.000 0.471 139 V N 0.297 120.216 119.914 0.008 0.000 2.392 139 V HA -0.275 3.848 4.120 0.004 0.000 0.249 139 V C 2.351 178.447 176.094 0.004 0.000 1.059 139 V CA 2.401 64.703 62.300 0.003 0.000 1.051 139 V CB -1.028 30.794 31.823 -0.001 0.000 0.658 139 V HN 0.715 nan 8.190 nan 0.000 0.455 140 T N 0.383 114.941 114.554 0.006 0.000 2.746 140 T HA -0.118 4.235 4.350 0.004 0.000 0.267 140 T C 1.905 176.610 174.700 0.009 0.000 1.039 140 T CA 1.589 63.692 62.100 0.006 0.000 1.142 140 T CB -0.588 68.284 68.868 0.007 0.000 0.866 140 T HN 0.635 nan 8.240 nan 0.000 0.444 141 G N 1.250 110.059 108.800 0.014 0.000 2.408 141 G HA2 -0.155 3.807 3.960 0.004 0.000 0.217 141 G HA3 -0.155 3.807 3.960 0.004 0.000 0.217 141 G C 1.737 176.647 174.900 0.018 0.000 1.150 141 G CA 0.122 45.233 45.100 0.019 0.000 0.776 141 G HN 0.405 nan 8.290 nan 0.000 0.542 142 R N -0.159 120.349 120.500 0.014 0.000 2.073 142 R HA 0.125 4.468 4.340 0.004 0.000 0.229 142 R C 2.515 178.819 176.300 0.006 0.000 1.120 142 R CA 0.809 56.914 56.100 0.009 0.000 0.967 142 R CB -0.375 29.926 30.300 0.002 0.000 0.862 142 R HN 0.362 nan 8.270 nan 0.000 0.436 143 I N 0.831 121.403 120.570 0.004 0.000 2.226 143 I HA -0.241 3.932 4.170 0.004 0.000 0.245 143 I C 2.624 178.742 176.117 0.002 0.000 1.100 143 I CA 1.139 62.440 61.300 0.001 0.000 1.374 143 I CB -0.399 37.600 38.000 -0.003 0.000 1.057 143 I HN 0.171 nan 8.210 nan 0.000 0.413 144 A N 0.207 123.029 122.820 0.004 0.000 1.877 144 A HA -0.290 4.033 4.320 0.004 0.000 0.216 144 A C 2.326 179.915 177.584 0.008 0.000 1.186 144 A CA 1.887 53.928 52.037 0.005 0.000 0.620 144 A CB -0.746 18.260 19.000 0.009 0.000 0.822 144 A HN 0.524 nan 8.150 nan 0.000 0.443 145 Q N -0.788 119.019 119.800 0.012 0.000 2.124 145 Q HA -0.155 4.188 4.340 0.004 0.000 0.202 145 Q C 1.899 177.908 176.000 0.015 0.000 0.977 145 Q CA 2.007 57.819 55.803 0.015 0.000 0.850 145 Q CB -0.289 28.460 28.738 0.019 0.000 0.901 145 Q HN 0.576 nan 8.270 nan 0.000 0.429 146 T N 1.460 116.022 114.554 0.014 0.000 2.777 146 T HA -0.069 4.284 4.350 0.004 0.000 0.266 146 T C 1.828 176.537 174.700 0.016 0.000 1.040 146 T CA 1.101 63.212 62.100 0.019 0.000 1.141 146 T CB -0.148 68.731 68.868 0.018 0.000 0.868 146 T HN 0.243 nan 8.240 nan 0.000 0.444 147 L N 0.352 121.577 121.223 0.004 0.000 2.046 147 L HA -0.072 4.270 4.340 0.004 0.000 0.208 147 L C 2.451 179.316 176.870 -0.009 0.000 1.077 147 L CA 0.815 55.650 54.840 -0.009 0.000 0.747 147 L CB -0.526 41.519 42.059 -0.022 0.000 0.896 147 L HN 0.220 nan 8.230 nan 0.000 0.432 148 L N 0.083 121.305 121.223 -0.001 0.000 2.056 148 L HA -0.156 4.186 4.340 0.004 0.000 0.207 148 L C 2.258 179.134 176.870 0.009 0.000 1.078 148 L CA 1.707 56.549 54.840 0.003 0.000 0.749 148 L CB -0.814 41.251 42.059 0.009 0.000 0.901 148 L HN 0.238 nan 8.230 nan 0.000 0.433 149 N N -0.522 118.187 118.700 0.015 0.000 2.188 149 N HA -0.121 4.621 4.740 0.004 0.000 0.184 149 N C 1.913 177.436 175.510 0.020 0.000 1.018 149 N CA 1.399 54.462 53.050 0.022 0.000 0.858 149 N CB -0.291 38.214 38.487 0.030 0.000 0.989 149 N HN 0.356 nan 8.380 nan 0.000 0.426 150 L N 0.614 121.848 121.223 0.018 0.000 2.083 150 L HA -0.064 4.279 4.340 0.004 0.000 0.209 150 L C 2.193 179.059 176.870 -0.007 0.000 1.083 150 L CA 0.932 55.777 54.840 0.008 0.000 0.752 150 L CB -0.419 41.643 42.059 0.005 0.000 0.899 150 L HN 0.102 nan 8.230 nan 0.000 0.433 151 A N 0.745 123.560 122.820 -0.009 0.000 2.168 151 A HA -0.144 4.178 4.320 0.004 0.000 0.215 151 A C 1.880 179.462 177.584 -0.003 0.000 1.152 151 A CA 1.192 53.221 52.037 -0.013 0.000 0.716 151 A CB -0.320 18.668 19.000 -0.020 0.000 0.794 151 A HN 0.560 nan 8.150 nan 0.000 0.465 152 K N -0.879 119.523 120.400 0.004 0.000 2.455 152 K HA 0.248 4.571 4.320 0.004 0.000 0.206 152 K C -0.223 176.382 176.600 0.008 0.000 1.027 152 K CA -0.476 55.816 56.287 0.009 0.000 1.113 152 K CB 0.357 32.864 32.500 0.013 0.000 0.850 152 K HN 0.154 nan 8.250 nan 0.000 0.503 153 Q N 1.789 121.590 119.800 0.003 0.000 2.260 153 Q HA 0.152 4.495 4.340 0.004 0.000 0.238 153 Q C -1.585 174.412 176.000 -0.004 0.000 0.948 153 Q CA -2.250 53.553 55.803 -0.000 0.000 0.895 153 Q CB 0.898 29.630 28.738 -0.009 0.000 1.218 153 Q HN -0.008 nan 8.270 nan 0.000 0.470 154 P HA -0.201 nan 4.420 nan 0.000 0.217 154 P C 0.126 177.420 177.300 -0.010 0.000 1.148 154 P CA 1.570 64.668 63.100 -0.004 0.000 0.828 154 P CB 0.188 31.886 31.700 -0.002 0.000 0.783 155 D N -0.579 119.808 120.400 -0.021 0.000 2.324 155 D HA 0.218 4.861 4.640 0.004 0.000 0.235 155 D C 0.513 176.798 176.300 -0.025 0.000 1.095 155 D CA -0.375 53.608 54.000 -0.028 0.000 0.871 155 D CB -0.518 40.253 40.800 -0.048 0.000 0.906 155 D HN 0.150 nan 8.370 nan 0.000 0.522 156 A N 0.302 123.112 122.820 -0.017 0.000 2.340 156 A HA 0.571 4.894 4.320 0.004 0.000 0.268 156 A C 0.133 177.717 177.584 -0.000 0.000 1.100 156 A CA -0.576 51.453 52.037 -0.012 0.000 0.803 156 A CB 0.357 19.352 19.000 -0.008 0.000 1.043 156 A HN 0.273 nan 8.150 nan 0.000 0.488 157 M N 1.714 121.317 119.600 0.006 0.000 2.367 157 M HA 0.318 4.801 4.480 0.004 0.000 0.339 157 M C 0.677 177.004 176.300 0.046 0.000 1.177 157 M CA -0.332 54.981 55.300 0.022 0.000 1.068 157 M CB 1.593 34.208 32.600 0.026 0.000 1.602 157 M HN 0.808 nan 8.290 nan 0.000 0.457 158 T N -1.204 113.379 114.554 0.048 0.000 2.913 158 T HA 0.276 4.628 4.350 0.004 0.000 0.297 158 T C -0.543 174.227 174.700 0.117 0.000 1.029 158 T CA -0.413 61.727 62.100 0.065 0.000 1.104 158 T CB 0.707 69.596 68.868 0.036 0.000 0.964 158 T HN 0.719 nan 8.240 nan 0.000 0.532 159 H N 2.527 121.604 119.070 0.013 0.000 3.038 159 H HA 0.276 4.835 4.556 0.005 0.000 0.362 159 H C -2.296 173.053 175.328 0.035 0.000 1.167 159 H CA -1.878 54.182 56.048 0.019 0.000 1.197 159 H CB 2.638 32.409 29.762 0.016 0.000 1.840 159 H HN 0.414 nan 8.280 nan 0.000 0.540 160 P HA -0.098 nan 4.420 nan 0.000 0.221 160 P C 0.232 177.633 177.300 0.168 0.000 1.145 160 P CA 1.065 64.162 63.100 -0.006 0.000 0.795 160 P CB 0.546 32.179 31.700 -0.113 0.000 0.775 161 D N -1.149 119.525 120.400 0.456 0.000 2.349 161 D HA 0.236 4.878 4.640 0.004 0.000 0.214 161 D C 1.526 178.027 176.300 0.335 0.000 1.063 161 D CA 0.764 55.004 54.000 0.399 0.000 0.847 161 D CB 1.043 42.177 40.800 0.557 0.000 0.933 161 D HN 0.270 nan 8.370 nan 0.000 0.513 162 G N 0.028 108.988 108.800 0.266 0.000 2.374 162 G HA2 0.154 4.117 3.960 0.004 0.000 0.067 162 G HA3 0.154 4.117 3.960 0.004 0.000 0.067 162 G C -1.310 173.654 174.900 0.105 0.000 1.023 162 G CA -0.552 44.636 45.100 0.147 0.000 1.131 162 G HN 0.037 nan 8.290 nan 0.000 0.436 163 M N 0.749 120.364 119.600 0.024 0.000 2.591 163 M HA 0.729 5.211 4.480 0.004 0.000 0.306 163 M C -0.723 175.539 176.300 -0.063 0.000 1.190 163 M CA -0.566 54.741 55.300 0.012 0.000 0.889 163 M CB 2.284 34.886 32.600 0.004 0.000 1.728 163 M HN 0.640 nan 8.290 nan 0.000 0.458 164 Q N 3.681 123.463 119.800 -0.029 0.000 2.353 164 Q HA 0.818 5.161 4.340 0.004 0.000 0.268 164 Q C -1.712 174.263 176.000 -0.043 0.000 1.045 164 Q CA -0.713 55.051 55.803 -0.066 0.000 0.811 164 Q CB 1.822 30.554 28.738 -0.009 0.000 1.305 164 Q HN 0.832 nan 8.270 nan 0.000 0.447 165 I N -0.930 119.605 120.570 -0.058 0.000 3.042 165 I HA 0.650 4.822 4.170 0.004 0.000 0.310 165 I C -1.498 174.595 176.117 -0.040 0.000 1.117 165 I CA -1.164 60.109 61.300 -0.045 0.000 1.003 165 I CB 2.535 40.508 38.000 -0.046 0.000 1.228 165 I HN 0.413 nan 8.210 nan 0.000 0.443 166 K N 4.038 124.416 120.400 -0.036 0.000 2.507 166 K HA 0.768 5.090 4.320 0.004 0.000 0.252 166 K C -1.403 175.178 176.600 -0.032 0.000 0.943 166 K CA -0.566 55.703 56.287 -0.030 0.000 0.808 166 K CB 2.840 35.326 32.500 -0.025 0.000 1.142 166 K HN 0.716 nan 8.250 nan 0.000 0.426 167 I N 0.866 121.422 120.570 -0.024 0.000 2.842 167 I HA 0.170 4.343 4.170 0.004 0.000 0.296 167 I C -0.843 175.267 176.117 -0.012 0.000 1.538 167 I CA -0.400 60.889 61.300 -0.018 0.000 0.994 167 I CB 2.401 40.393 38.000 -0.013 0.000 1.372 167 I HN 0.730 nan 8.210 nan 0.000 0.478 168 T N 2.104 116.653 114.554 -0.008 0.000 2.874 168 T HA 0.451 4.804 4.350 0.004 0.000 0.281 168 T C 0.931 175.627 174.700 -0.008 0.000 0.994 168 T CA -0.488 61.607 62.100 -0.009 0.000 1.015 168 T CB 1.522 70.385 68.868 -0.009 0.000 1.028 168 T HN 0.724 nan 8.240 nan 0.000 0.523 169 R N 0.161 120.654 120.500 -0.012 0.000 2.115 169 R HA -0.059 4.284 4.340 0.004 0.000 0.230 169 R C 2.779 179.072 176.300 -0.011 0.000 1.111 169 R CA 1.364 57.457 56.100 -0.013 0.000 0.976 169 R CB -0.245 30.045 30.300 -0.016 0.000 0.870 169 R HN 0.719 nan 8.270 nan 0.000 0.445 170 Q N 0.217 120.010 119.800 -0.011 0.000 2.079 170 Q HA -0.214 4.129 4.340 0.004 0.000 0.200 170 Q C 1.964 177.958 176.000 -0.009 0.000 0.974 170 Q CA 1.543 57.338 55.803 -0.013 0.000 0.840 170 Q CB -0.005 28.723 28.738 -0.017 0.000 0.898 170 Q HN 0.402 nan 8.270 nan 0.000 0.430 171 E N 0.961 121.161 120.200 0.000 0.000 2.106 171 E HA -0.153 4.200 4.350 0.004 0.000 0.192 171 E C 1.880 178.492 176.600 0.021 0.000 0.984 171 E CA 0.616 57.026 56.400 0.017 0.000 0.806 171 E CB -0.016 29.707 29.700 0.037 0.000 0.750 171 E HN 0.297 nan 8.360 nan 0.000 0.458 172 I N 0.665 121.244 120.570 0.014 0.000 2.226 172 I HA -0.195 3.978 4.170 0.004 0.000 0.245 172 I C 2.440 178.556 176.117 -0.001 0.000 1.100 172 I CA 1.202 62.509 61.300 0.012 0.000 1.374 172 I CB -0.475 37.527 38.000 0.003 0.000 1.057 172 I HN 0.295 nan 8.210 nan 0.000 0.413 173 G N -0.077 108.719 108.800 -0.007 0.000 2.450 173 G HA2 -0.248 3.714 3.960 0.004 0.000 0.220 173 G HA3 -0.248 3.714 3.960 0.004 0.000 0.220 173 G C 1.538 176.426 174.900 -0.021 0.000 1.130 173 G CA 0.426 45.518 45.100 -0.014 0.000 0.760 173 G HN 0.440 nan 8.290 nan 0.000 0.557 174 Q N -0.518 119.269 119.800 -0.021 0.000 2.311 174 Q HA 0.180 4.522 4.340 0.004 0.000 0.203 174 Q C 2.393 178.366 176.000 -0.046 0.000 0.954 174 Q CA 0.380 56.162 55.803 -0.034 0.000 0.885 174 Q CB 0.037 28.753 28.738 -0.035 0.000 0.963 174 Q HN 0.531 nan 8.270 nan 0.000 0.471 175 I N -0.017 120.532 120.570 -0.035 0.000 2.339 175 I HA -0.141 4.031 4.170 0.004 0.000 0.245 175 I C 2.094 178.186 176.117 -0.043 0.000 1.096 175 I CA 0.746 62.016 61.300 -0.051 0.000 1.408 175 I CB 0.050 38.039 38.000 -0.018 0.000 1.092 175 I HN 0.097 nan 8.210 nan 0.000 0.423 176 V N -1.422 118.476 119.914 -0.027 0.000 3.506 176 V HA 0.425 4.548 4.120 0.004 0.000 0.263 176 V C 1.134 177.211 176.094 -0.027 0.000 1.203 176 V CA 0.419 62.705 62.300 -0.024 0.000 1.133 176 V CB -0.504 31.310 31.823 -0.014 0.000 0.802 176 V HN 0.533 nan 8.190 nan 0.000 0.459 177 G N 0.619 109.402 108.800 -0.029 0.000 2.370 177 G HA2 -0.159 3.803 3.960 0.004 0.000 0.268 177 G HA3 -0.159 3.803 3.960 0.004 0.000 0.268 177 G C -0.066 174.821 174.900 -0.022 0.000 1.122 177 G CA 0.323 45.406 45.100 -0.028 0.000 0.963 177 G HN 1.936 nan 8.290 nan 0.000 0.500 178 C N -1.295 117.993 119.300 -0.020 0.000 3.318 178 C HA 0.951 5.413 4.460 0.004 0.000 0.322 178 C C 0.798 175.778 174.990 -0.017 0.000 1.398 178 C CA -0.057 58.951 59.018 -0.016 0.000 1.339 178 C CB 1.411 29.143 27.740 -0.013 0.000 1.668 178 C HN 1.950 nan 8.230 nan 0.000 0.462 179 S N 0.834 116.525 115.700 -0.015 0.000 2.593 179 S HA 0.296 4.768 4.470 0.004 0.000 0.269 179 S C 1.249 175.840 174.600 -0.015 0.000 1.334 179 S CA 0.156 58.347 58.200 -0.015 0.000 1.015 179 S CB 0.600 63.792 63.200 -0.014 0.000 0.912 179 S HN 1.203 nan 8.310 nan 0.000 0.541 180 R N 1.068 121.559 120.500 -0.016 0.000 2.096 180 R HA -0.130 4.213 4.340 0.004 0.000 0.235 180 R C 1.349 177.640 176.300 -0.014 0.000 1.127 180 R CA 1.768 57.859 56.100 -0.015 0.000 0.968 180 R CB -0.720 29.571 30.300 -0.016 0.000 0.861 180 R HN 0.701 nan 8.270 nan 0.000 0.440 181 E N 0.713 120.905 120.200 -0.014 0.000 2.110 181 E HA -0.091 4.262 4.350 0.004 0.000 0.193 181 E C 1.931 178.523 176.600 -0.012 0.000 0.988 181 E CA 2.038 58.430 56.400 -0.013 0.000 0.804 181 E CB -0.143 29.551 29.700 -0.011 0.000 0.745 181 E HN 0.354 nan 8.360 nan 0.000 0.458 182 T N 0.030 114.578 114.554 -0.012 0.000 2.777 182 T HA -0.103 4.250 4.350 0.004 0.000 0.266 182 T C 1.970 176.664 174.700 -0.011 0.000 1.040 182 T CA 1.027 63.121 62.100 -0.010 0.000 1.141 182 T CB -0.198 68.664 68.868 -0.009 0.000 0.868 182 T HN -0.028 nan 8.240 nan 0.000 0.444 183 V N 1.493 121.399 119.914 -0.012 0.000 2.343 183 V HA -0.126 3.997 4.120 0.004 0.000 0.247 183 V C 2.868 178.952 176.094 -0.016 0.000 1.051 183 V CA 2.008 64.300 62.300 -0.013 0.000 1.036 183 V CB -1.375 30.441 31.823 -0.013 0.000 0.654 183 V HN 0.587 nan 8.190 nan 0.000 0.451 184 G N -0.396 108.394 108.800 -0.017 0.000 2.440 184 G HA2 -0.326 3.637 3.960 0.004 0.000 0.218 184 G HA3 -0.326 3.637 3.960 0.004 0.000 0.218 184 G C 1.730 176.618 174.900 -0.020 0.000 1.154 184 G CA 1.072 46.160 45.100 -0.020 0.000 0.767 184 G HN 0.465 nan 8.290 nan 0.000 0.552 185 R N -0.036 120.455 120.500 -0.016 0.000 2.090 185 R HA 0.124 4.467 4.340 0.004 0.000 0.228 185 R C 2.517 178.809 176.300 -0.013 0.000 1.110 185 R CA 0.877 56.968 56.100 -0.014 0.000 0.973 185 R CB -0.280 30.013 30.300 -0.011 0.000 0.869 185 R HN 0.422 nan 8.270 nan 0.000 0.440 186 I N 0.768 121.330 120.570 -0.012 0.000 2.315 186 I HA -0.263 3.910 4.170 0.004 0.000 0.248 186 I C 2.032 178.141 176.117 -0.014 0.000 1.117 186 I CA 0.960 62.254 61.300 -0.010 0.000 1.404 186 I CB -0.138 37.857 38.000 -0.008 0.000 1.071 186 I HN 0.229 nan 8.210 nan 0.000 0.419 187 L N 0.496 121.707 121.223 -0.020 0.000 2.083 187 L HA -0.212 4.131 4.340 0.004 0.000 0.209 187 L C 2.522 179.375 176.870 -0.029 0.000 1.083 187 L CA 1.502 56.325 54.840 -0.028 0.000 0.752 187 L CB -0.587 41.451 42.059 -0.036 0.000 0.899 187 L HN 0.211 nan 8.230 nan 0.000 0.433 188 K N -0.236 120.147 120.400 -0.028 0.000 2.057 188 K HA -0.146 4.176 4.320 0.004 0.000 0.207 188 K C 2.139 178.730 176.600 -0.015 0.000 1.049 188 K CA 1.372 57.642 56.287 -0.027 0.000 0.931 188 K CB -0.120 32.365 32.500 -0.026 0.000 0.714 188 K HN 0.259 nan 8.250 nan 0.000 0.440 189 M N 0.535 120.129 119.600 -0.010 0.000 2.175 189 M HA -0.129 4.354 4.480 0.004 0.000 0.264 189 M C 2.022 178.323 176.300 0.003 0.000 1.063 189 M CA 1.407 56.705 55.300 -0.003 0.000 1.119 189 M CB -0.181 32.417 32.600 -0.002 0.000 1.377 189 M HN 0.104 nan 8.290 nan 0.000 0.415 190 L N -0.362 120.861 121.223 -0.000 0.000 2.141 190 L HA -0.185 4.158 4.340 0.004 0.000 0.209 190 L C 2.417 179.299 176.870 0.019 0.000 1.094 190 L CA 1.177 56.022 54.840 0.007 0.000 0.763 190 L CB -0.573 41.484 42.059 -0.003 0.000 0.908 190 L HN 0.376 nan 8.230 nan 0.000 0.437 191 E N 0.374 120.579 120.200 0.008 0.000 2.072 191 E HA -0.233 4.119 4.350 0.004 0.000 0.191 191 E C 1.577 178.201 176.600 0.039 0.000 0.985 191 E CA 1.248 57.663 56.400 0.026 0.000 0.801 191 E CB 0.154 29.849 29.700 -0.008 0.000 0.750 191 E HN 0.338 nan 8.360 nan 0.000 0.452 192 D N 0.483 120.895 120.400 0.019 0.000 2.221 192 D HA -0.164 4.478 4.640 0.004 0.000 0.204 192 D C 1.295 177.610 176.300 0.025 0.000 0.982 192 D CA 1.047 55.058 54.000 0.018 0.000 0.857 192 D CB -0.047 40.758 40.800 0.009 0.000 0.934 192 D HN 0.345 nan 8.370 nan 0.000 0.475 193 Q N -0.222 119.597 119.800 0.031 0.000 2.320 193 Q HA 0.102 4.445 4.340 0.004 0.000 0.201 193 Q C -0.237 175.794 176.000 0.051 0.000 0.910 193 Q CA -0.186 55.636 55.803 0.033 0.000 0.946 193 Q CB 0.395 29.150 28.738 0.028 0.000 1.062 193 Q HN 0.097 nan 8.270 nan 0.000 0.503 194 N N -0.160 118.586 118.700 0.078 0.000 2.747 194 N HA -0.204 4.539 4.740 0.004 0.000 0.249 194 N C 0.137 175.781 175.510 0.224 0.000 1.107 194 N CA 0.700 53.826 53.050 0.128 0.000 0.707 194 N CB -1.333 37.174 38.487 0.033 0.000 1.054 194 N HN 0.350 nan 8.380 nan 0.000 0.555 195 L N -0.627 120.708 121.223 0.187 0.000 2.354 195 L HA 0.291 4.633 4.340 0.004 0.000 0.212 195 L C 1.330 178.285 176.870 0.142 0.000 1.091 195 L CA 0.662 55.609 54.840 0.178 0.000 0.828 195 L CB 0.057 42.161 42.059 0.076 0.000 0.973 195 L HN 0.331 nan 8.230 nan 0.000 0.461 196 I N -5.909 114.689 120.570 0.047 0.000 3.279 196 I HA 0.558 4.731 4.170 0.004 0.000 0.315 196 I C -0.823 175.177 176.117 -0.195 0.000 1.225 196 I CA -0.708 60.442 61.300 -0.250 0.000 0.947 196 I CB 2.332 40.233 38.000 -0.167 0.000 1.293 196 I HN -0.344 nan 8.210 nan 0.000 0.468 197 S N 1.804 117.306 115.700 -0.330 0.000 2.647 197 S HA 0.862 5.335 4.470 0.004 0.000 0.300 197 S C -0.951 173.596 174.600 -0.088 0.000 1.129 197 S CA -0.215 57.919 58.200 -0.110 0.000 1.029 197 S CB 1.305 64.492 63.200 -0.022 0.000 1.007 197 S HN 1.091 nan 8.310 nan 0.000 0.484 198 A N 4.297 127.052 122.820 -0.109 0.000 2.335 198 A HA 0.728 5.051 4.320 0.004 0.000 0.304 198 A C -1.435 176.015 177.584 -0.223 0.000 1.118 198 A CA -0.574 51.404 52.037 -0.099 0.000 0.757 198 A CB 0.551 19.493 19.000 -0.096 0.000 1.188 198 A HN 0.926 nan 8.150 nan 0.000 0.460 199 H N 1.278 120.328 119.070 -0.033 0.000 2.800 199 H HA 0.563 5.121 4.556 0.005 0.000 0.322 199 H C 1.036 176.353 175.328 -0.018 0.000 0.979 199 H CA 0.702 56.740 56.048 -0.016 0.000 1.277 199 H CB 1.488 31.247 29.762 -0.006 0.000 1.484 199 H HN 1.436 nan 8.280 nan 0.000 0.512 200 G N 2.600 111.431 108.800 0.052 0.000 2.591 200 G HA2 -0.404 3.559 3.960 0.004 0.000 0.298 200 G HA3 -0.404 3.559 3.960 0.004 0.000 0.298 200 G C 0.942 175.850 174.900 0.014 0.000 1.195 200 G CA 0.550 45.668 45.100 0.031 0.000 0.989 200 G HN 0.597 nan 8.290 nan 0.000 0.551 201 K N 0.746 121.154 120.400 0.013 0.000 2.426 201 K HA 0.195 4.517 4.320 0.004 0.000 0.193 201 K C 0.579 177.177 176.600 -0.002 0.000 1.028 201 K CA 0.696 56.983 56.287 -0.000 0.000 1.047 201 K CB 0.207 32.705 32.500 -0.004 0.000 0.821 201 K HN 0.362 nan 8.250 nan 0.000 0.513 202 T N 1.837 116.399 114.554 0.013 0.000 2.743 202 T HA 0.373 4.726 4.350 0.004 0.000 0.293 202 T C -0.053 174.642 174.700 -0.009 0.000 0.945 202 T CA -0.155 61.948 62.100 0.005 0.000 1.030 202 T CB 0.832 69.713 68.868 0.022 0.000 0.912 202 T HN 0.002 nan 8.240 nan 0.000 0.483 203 I N 3.226 123.765 120.570 -0.052 0.000 2.436 203 I HA 0.402 4.575 4.170 0.004 0.000 0.289 203 I C -0.513 175.501 176.117 -0.172 0.000 1.010 203 I CA -1.134 60.108 61.300 -0.097 0.000 1.098 203 I CB 2.105 40.051 38.000 -0.089 0.000 1.266 203 I HN 0.256 nan 8.210 nan 0.000 0.434 204 V N 7.027 126.773 119.914 -0.281 0.000 2.370 204 V HA 0.282 4.405 4.120 0.004 0.000 0.279 204 V C 0.032 175.815 176.094 -0.519 0.000 1.029 204 V CA -0.673 61.354 62.300 -0.455 0.000 0.870 204 V CB 1.790 33.201 31.823 -0.686 0.000 0.984 204 V HN 0.385 nan 8.190 nan 0.000 0.451 205 V N 6.209 125.914 119.914 -0.348 0.000 2.334 205 V HA 0.304 4.426 4.120 0.004 0.000 0.267 205 V C -0.223 175.762 176.094 -0.181 0.000 1.040 205 V CA -0.640 61.508 62.300 -0.252 0.000 0.866 205 V CB 0.170 31.925 31.823 -0.113 0.000 1.019 205 V HN 0.704 nan 8.190 nan 0.000 0.468 206 Y N 3.410 123.691 120.300 -0.031 0.000 2.610 206 Y HA 0.458 5.011 4.550 0.004 0.000 0.332 206 Y C 1.166 177.067 175.900 0.002 0.000 1.201 206 Y CA 0.763 58.857 58.100 -0.011 0.000 1.465 206 Y CB 0.909 39.367 38.460 -0.003 0.000 1.283 206 Y HN 0.772 nan 8.280 nan 0.000 0.563 207 G N 0.000 108.922 108.800 0.204 0.000 5.446 207 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 207 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 207 G CA 0.000 45.168 45.100 0.114 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925