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 2vx8_1_A DATA FIRST_RESID 21 DATA SEQUENCE TPEVKPLKSL LGDSAPTLHL NKGMAILFAV VARGTTILAK HAWCGGNFLE DATA SEQUENCE VTEQILAKIP SENNKLTYSH GNYLFHYICQ DRIVYLCITD DDFERSRAFS DATA SEQUENCE FLNEVKKRFQ TTYGSRAQTA LPYAMNSEFS SVLAAQ 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.699 174.700 -0.001 0.000 1.109 21 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 21 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 22 P HA 0.305 nan 4.420 nan 0.000 0.268 22 P C 0.115 177.414 177.300 -0.001 0.000 1.208 22 P CA -0.573 62.527 63.100 -0.001 0.000 0.777 22 P CB 0.583 32.283 31.700 -0.001 0.000 0.875 23 E N 0.462 120.661 120.200 -0.001 0.000 2.422 23 E HA 0.175 4.538 4.350 0.022 0.000 0.260 23 E C -1.105 175.493 176.600 -0.002 0.000 1.108 23 E CA -0.418 55.980 56.400 -0.002 0.000 0.943 23 E CB 0.480 30.179 29.700 -0.002 0.000 0.961 23 E HN 0.130 nan 8.360 nan 0.000 0.443 24 V N 4.139 124.051 119.914 -0.003 0.000 2.444 24 V HA 0.349 4.482 4.120 0.022 0.000 0.294 24 V C -0.455 175.637 176.094 -0.003 0.000 1.022 24 V CA -0.648 61.650 62.300 -0.003 0.000 0.850 24 V CB 1.443 33.264 31.823 -0.003 0.000 0.992 24 V HN 0.628 nan 8.190 nan 0.000 0.426 25 K N 4.317 124.715 120.400 -0.004 0.000 2.340 25 K HA 0.735 5.068 4.320 0.022 0.000 0.244 25 K C -2.665 173.932 176.600 -0.005 0.000 0.973 25 K CA -1.781 54.503 56.287 -0.004 0.000 0.828 25 K CB 1.614 34.112 32.500 -0.004 0.000 1.226 25 K HN 0.418 nan 8.250 nan 0.000 0.437 26 P HA 0.067 nan 4.420 nan 0.000 0.274 26 P C 0.170 177.466 177.300 -0.006 0.000 1.231 26 P CA -0.532 62.564 63.100 -0.006 0.000 0.790 26 P CB 0.556 32.252 31.700 -0.007 0.000 0.951 27 L N 2.408 123.627 121.223 -0.008 0.000 2.291 27 L HA -0.108 4.246 4.340 0.022 0.000 0.214 27 L C 2.014 178.880 176.870 -0.007 0.000 1.120 27 L CA 1.613 56.449 54.840 -0.008 0.000 0.799 27 L CB -0.809 41.244 42.059 -0.010 0.000 0.925 27 L HN 0.418 nan 8.230 nan 0.000 0.446 28 K N -1.093 119.302 120.400 -0.007 0.000 2.362 28 K HA -0.104 4.229 4.320 0.022 0.000 0.200 28 K C 1.839 178.436 176.600 -0.005 0.000 1.046 28 K CA 1.329 57.612 56.287 -0.006 0.000 0.952 28 K CB -0.503 31.993 32.500 -0.007 0.000 0.753 28 K HN 0.459 nan 8.250 nan 0.000 0.466 29 S N 0.694 116.391 115.700 -0.005 0.000 2.436 29 S HA -0.086 4.397 4.470 0.022 0.000 0.228 29 S C 1.897 176.495 174.600 -0.003 0.000 1.014 29 S CA 0.453 58.650 58.200 -0.004 0.000 0.950 29 S CB -0.225 62.973 63.200 -0.004 0.000 0.784 29 S HN 0.362 nan 8.310 nan 0.000 0.504 30 L N 0.315 121.536 121.223 -0.004 0.000 2.168 30 L HA 0.444 4.797 4.340 0.022 0.000 0.203 30 L C 1.880 178.748 176.870 -0.003 0.000 1.078 30 L CA 1.375 56.213 54.840 -0.003 0.000 0.780 30 L CB -0.166 41.891 42.059 -0.003 0.000 0.939 30 L HN 0.325 nan 8.230 nan 0.000 0.451 31 L N -0.922 120.299 121.223 -0.004 0.000 2.664 31 L HA 0.445 4.798 4.340 0.022 0.000 0.233 31 L C 0.990 177.858 176.870 -0.003 0.000 1.113 31 L CA 0.189 55.027 54.840 -0.003 0.000 0.896 31 L CB -0.338 41.719 42.059 -0.004 0.000 1.163 31 L HN 0.434 nan 8.230 nan 0.000 0.497 32 G N 0.755 109.553 108.800 -0.003 0.000 2.725 32 G HA2 -0.213 3.760 3.960 0.022 0.000 0.220 32 G HA3 -0.213 3.760 3.960 0.022 0.000 0.220 32 G C -0.910 173.988 174.900 -0.004 0.000 1.357 32 G CA -0.756 44.342 45.100 -0.003 0.000 0.866 32 G HN 0.160 nan 8.290 nan 0.000 0.548 33 D N 0.906 121.303 120.400 -0.004 0.000 2.348 33 D HA 0.424 5.077 4.640 0.022 0.000 0.259 33 D C 1.352 177.649 176.300 -0.004 0.000 1.296 33 D CA 0.676 54.673 54.000 -0.004 0.000 0.931 33 D CB 1.295 42.093 40.800 -0.004 0.000 1.067 33 D HN 0.397 nan 8.370 nan 0.000 0.503 34 S N 1.606 117.303 115.700 -0.005 0.000 2.436 34 S HA 0.248 4.731 4.470 0.022 0.000 0.208 34 S C 0.832 175.431 174.600 -0.002 0.000 1.063 34 S CA 1.197 59.394 58.200 -0.005 0.000 1.120 34 S CB 0.111 63.304 63.200 -0.010 0.000 1.053 34 S HN 0.829 nan 8.310 nan 0.000 0.407 35 A N -0.473 122.345 122.820 -0.003 0.000 3.901 35 A HA 0.147 4.480 4.320 0.022 0.000 0.216 35 A C -2.095 175.492 177.584 0.004 0.000 1.606 35 A CA -0.100 51.939 52.037 0.003 0.000 0.846 35 A CB -1.508 17.498 19.000 0.010 0.000 1.262 35 A HN 0.384 nan 8.150 nan 0.000 0.630 36 P HA 0.164 nan 4.420 nan 0.000 0.209 36 P C 1.234 178.505 177.300 -0.048 0.000 1.203 36 P CA 3.454 66.582 63.100 0.046 0.000 0.916 36 P CB -0.347 31.440 31.700 0.145 0.000 0.763 37 T N -2.815 111.707 114.554 -0.053 0.000 13.837 37 T HA -0.225 4.138 4.350 0.022 0.000 0.419 37 T C 0.318 174.760 174.700 -0.430 0.000 1.442 37 T CA 0.639 62.645 62.100 -0.157 0.000 2.344 37 T CB -2.075 66.749 68.868 -0.074 0.000 2.775 37 T HN 0.092 nan 8.240 nan 0.000 0.422 38 L N 3.678 124.628 121.223 -0.455 0.000 2.281 38 L HA 0.531 4.884 4.340 0.022 0.000 0.285 38 L C -0.357 176.171 176.870 -0.570 0.000 1.074 38 L CA -0.249 54.359 54.840 -0.387 0.000 0.817 38 L CB 0.588 42.550 42.059 -0.162 0.000 1.168 38 L HN 0.571 nan 8.230 nan 0.000 0.434 39 H N 4.164 123.258 119.070 0.040 0.000 2.953 39 H HA 0.145 4.713 4.556 0.020 0.000 0.290 39 H C 0.324 175.706 175.328 0.089 0.000 1.113 39 H CA -0.724 55.353 56.048 0.047 0.000 1.454 39 H CB 1.333 31.119 29.762 0.041 0.000 1.525 39 H HN 0.417 nan 8.280 nan 0.000 0.505 40 L N 1.918 123.249 121.223 0.180 0.000 2.642 40 L HA -0.106 4.247 4.340 0.022 0.000 0.236 40 L C 0.189 177.264 176.870 0.340 0.000 1.169 40 L CA 1.147 56.116 54.840 0.215 0.000 0.851 40 L CB -0.516 41.656 42.059 0.188 0.000 0.968 40 L HN 0.672 nan 8.230 nan 0.000 0.453 41 N N -2.746 116.130 118.700 0.293 0.000 2.390 41 N HA 0.159 4.912 4.740 0.022 0.000 0.259 41 N C 0.437 176.064 175.510 0.194 0.000 1.395 41 N CA 0.377 53.530 53.050 0.172 0.000 0.852 41 N CB -0.298 37.909 38.487 -0.467 0.000 1.371 41 N HN -0.057 nan 8.380 nan 0.000 0.491 42 K N 0.677 121.246 120.400 0.281 0.000 3.698 42 K HA 0.144 4.477 4.320 0.022 0.000 0.272 42 K C 1.090 177.651 176.600 -0.066 0.000 0.805 42 K CA 1.374 57.747 56.287 0.142 0.000 0.610 42 K CB -2.297 30.307 32.500 0.174 0.000 1.713 42 K HN 1.253 nan 8.250 nan 0.000 0.442 43 G N -0.861 107.736 108.800 -0.337 0.000 2.306 43 G HA2 0.189 4.162 3.960 0.022 0.000 0.262 43 G HA3 0.189 4.162 3.960 0.022 0.000 0.262 43 G C 0.085 174.812 174.900 -0.288 0.000 1.263 43 G CA -0.496 44.312 45.100 -0.487 0.000 1.088 43 G HN 1.176 nan 8.290 nan 0.000 0.489 44 M N 0.432 119.896 119.600 -0.225 0.000 2.132 44 M HA -0.010 4.483 4.480 0.022 0.000 0.461 44 M C 1.512 177.669 176.300 -0.238 0.000 1.163 44 M CA 1.119 56.316 55.300 -0.171 0.000 0.659 44 M CB 0.000 32.462 32.600 -0.230 0.000 1.879 44 M HN 1.601 nan 8.290 nan 0.000 0.552 45 A N 6.462 129.286 122.820 0.005 0.000 2.810 45 A HA 0.322 4.655 4.320 0.022 0.000 0.247 45 A C 0.282 177.659 177.584 -0.345 0.000 1.576 45 A CA -0.090 51.916 52.037 -0.051 0.000 1.294 45 A CB -0.917 18.179 19.000 0.160 0.000 0.976 45 A HN 0.734 nan 8.150 nan 0.000 0.631 46 I N 0.228 120.375 120.570 -0.705 0.000 2.352 46 I HA 0.095 4.278 4.170 0.022 0.000 0.290 46 I C 0.881 176.606 176.117 -0.653 0.000 1.036 46 I CA -0.215 60.550 61.300 -0.891 0.000 1.336 46 I CB 1.463 38.712 38.000 -1.252 0.000 1.407 46 I HN 0.340 nan 8.210 nan 0.000 0.497 47 L N 6.541 127.595 121.223 -0.282 0.000 2.270 47 L HA 0.190 4.543 4.340 0.022 0.000 0.210 47 L C 0.140 177.050 176.870 0.066 0.000 1.104 47 L CA 0.855 55.691 54.840 -0.007 0.000 0.804 47 L CB 0.016 42.128 42.059 0.088 0.000 0.937 47 L HN 0.482 nan 8.230 nan 0.000 0.450 48 F N -0.688 119.139 119.950 -0.205 0.000 2.703 48 F HA 0.661 5.198 4.527 0.017 0.000 0.308 48 F C -1.475 174.354 175.800 0.048 0.000 1.126 48 F CA -0.783 57.065 58.000 -0.253 0.000 0.959 48 F CB 1.270 39.673 39.000 -0.996 0.000 1.297 48 F HN -0.315 nan 8.300 nan 0.000 0.441 49 A N 3.621 126.079 122.820 -0.604 0.000 2.574 49 A HA 0.823 5.156 4.320 0.022 0.000 0.297 49 A C -2.225 175.051 177.584 -0.515 0.000 1.062 49 A CA -0.602 51.286 52.037 -0.248 0.000 0.686 49 A CB 1.761 20.930 19.000 0.281 0.000 1.285 49 A HN 1.366 nan 8.150 nan 0.000 0.403 50 V N 1.456 121.240 119.914 -0.218 0.000 3.120 50 V HA 0.713 4.846 4.120 0.022 0.000 0.303 50 V C -1.568 174.462 176.094 -0.108 0.000 1.238 50 V CA -0.425 61.760 62.300 -0.192 0.000 1.008 50 V CB 2.403 34.136 31.823 -0.149 0.000 1.064 50 V HN 1.096 nan 8.190 nan 0.000 0.434 51 V N 4.340 124.132 119.914 -0.203 0.000 2.487 51 V HA 0.975 5.108 4.120 0.022 0.000 0.298 51 V C 0.116 175.955 176.094 -0.426 0.000 1.028 51 V CA 0.147 62.166 62.300 -0.467 0.000 0.860 51 V CB 1.169 32.499 31.823 -0.821 0.000 0.991 51 V HN 1.284 nan 8.190 nan 0.000 0.427 52 A N 4.643 127.204 122.820 -0.433 0.000 2.515 52 A HA 0.918 5.251 4.320 0.022 0.000 0.296 52 A C -0.749 176.666 177.584 -0.281 0.000 1.094 52 A CA -0.894 50.965 52.037 -0.296 0.000 0.718 52 A CB 1.998 20.881 19.000 -0.196 0.000 1.307 52 A HN 0.761 nan 8.150 nan 0.000 0.408 53 R N 1.169 121.550 120.500 -0.198 0.000 2.388 53 R HA 0.507 4.860 4.340 0.022 0.000 0.314 53 R C 0.867 177.100 176.300 -0.113 0.000 0.959 53 R CA 0.752 56.767 56.100 -0.143 0.000 0.851 53 R CB 0.756 30.993 30.300 -0.104 0.000 1.168 53 R HN 2.084 nan 8.270 nan 0.000 0.472 54 G N 2.408 111.149 108.800 -0.099 0.000 2.660 54 G HA2 -0.456 3.517 3.960 0.022 0.000 0.321 54 G HA3 -0.456 3.517 3.960 0.022 0.000 0.321 54 G C 0.575 175.419 174.900 -0.093 0.000 1.246 54 G CA 0.869 45.919 45.100 -0.083 0.000 1.000 54 G HN 0.687 nan 8.290 nan 0.000 0.550 55 T N -1.850 112.656 114.554 -0.078 0.000 3.163 55 T HA 0.470 4.834 4.350 0.022 0.000 0.252 55 T C 0.678 175.327 174.700 -0.085 0.000 1.056 55 T CA 1.147 63.202 62.100 -0.075 0.000 0.947 55 T CB 0.095 68.929 68.868 -0.056 0.000 1.016 55 T HN 0.685 nan 8.240 nan 0.000 0.554 56 T N 4.178 118.668 114.554 -0.108 0.000 2.727 56 T HA 0.423 4.786 4.350 0.022 0.000 0.298 56 T C 0.133 174.710 174.700 -0.206 0.000 0.942 56 T CA -0.661 61.355 62.100 -0.141 0.000 0.997 56 T CB 0.376 69.171 68.868 -0.122 0.000 0.917 56 T HN 0.203 nan 8.240 nan 0.000 0.487 57 I N 4.516 124.918 120.570 -0.280 0.000 2.441 57 I HA 0.141 4.325 4.170 0.022 0.000 0.287 57 I C 1.213 177.034 176.117 -0.493 0.000 1.049 57 I CA -0.128 60.965 61.300 -0.345 0.000 1.381 57 I CB 0.924 38.718 38.000 -0.343 0.000 1.409 57 I HN 0.681 nan 8.210 nan 0.000 0.523 58 L N 4.952 125.971 121.223 -0.340 0.000 2.357 58 L HA 0.330 4.683 4.340 0.022 0.000 0.211 58 L C 0.754 177.543 176.870 -0.136 0.000 1.075 58 L CA 0.349 55.038 54.840 -0.252 0.000 0.830 58 L CB 0.059 42.022 42.059 -0.159 0.000 0.996 58 L HN 0.733 nan 8.230 nan 0.000 0.467 59 A N 0.583 123.348 122.820 -0.091 0.000 2.589 59 A HA 0.646 4.979 4.320 0.022 0.000 0.296 59 A C -1.302 176.322 177.584 0.067 0.000 1.062 59 A CA -0.567 51.530 52.037 0.099 0.000 0.686 59 A CB 1.757 20.933 19.000 0.294 0.000 1.282 59 A HN 0.087 nan 8.150 nan 0.000 0.404 60 K N 1.350 121.816 120.400 0.111 0.000 2.536 60 K HA 0.746 5.079 4.320 0.022 0.000 0.269 60 K C -1.812 174.762 176.600 -0.044 0.000 0.965 60 K CA -0.776 55.487 56.287 -0.039 0.000 0.860 60 K CB 2.093 34.644 32.500 0.085 0.000 1.423 60 K HN 0.836 nan 8.250 nan 0.000 0.438 61 H N 0.129 118.970 119.070 -0.381 0.000 3.026 61 H HA 0.528 5.096 4.556 0.020 0.000 0.352 61 H C -2.004 173.031 175.328 -0.488 0.000 1.090 61 H CA -0.284 55.503 56.048 -0.434 0.000 1.268 61 H CB 2.298 31.721 29.762 -0.565 0.000 1.816 61 H HN 0.899 nan 8.280 nan 0.000 0.518 62 A N 3.431 125.810 122.820 -0.734 0.000 2.355 62 A HA 0.350 4.683 4.320 0.022 0.000 0.324 62 A C -0.170 177.152 177.584 -0.437 0.000 1.117 62 A CA -0.767 51.117 52.037 -0.256 0.000 0.785 62 A CB 0.959 19.995 19.000 0.060 0.000 1.254 62 A HN 0.815 nan 8.150 nan 0.000 0.453 63 W N 0.749 122.025 121.300 -0.040 0.000 3.177 63 W HA 0.256 4.932 4.660 0.027 0.000 0.309 63 W C 0.180 176.750 176.519 0.084 0.000 1.224 63 W CA 0.354 57.722 57.345 0.039 0.000 1.718 63 W CB 0.396 29.892 29.460 0.060 0.000 1.078 63 W HN 0.979 nan 8.180 nan 0.000 0.618 64 C N -2.517 116.962 119.300 0.299 0.000 3.314 64 C HA 0.845 5.318 4.460 0.022 0.000 0.344 64 C C 0.600 175.752 174.990 0.269 0.000 1.461 64 C CA -0.794 58.370 59.018 0.244 0.000 1.249 64 C CB 0.656 28.543 27.740 0.245 0.000 1.632 64 C HN 0.095 nan 8.230 nan 0.000 0.452 65 G N -0.509 108.382 108.800 0.151 0.000 2.507 65 G HA2 0.711 4.684 3.960 0.022 0.000 0.271 65 G HA3 0.711 4.684 3.960 0.022 0.000 0.271 65 G C 0.211 175.085 174.900 -0.042 0.000 1.189 65 G CA 0.319 45.466 45.100 0.079 0.000 0.859 65 G HN 2.390 nan 8.290 nan 0.000 0.542 66 G N 0.306 109.010 108.800 -0.161 0.000 2.356 66 G HA2 0.250 4.223 3.960 0.022 0.000 0.288 66 G HA3 0.250 4.223 3.960 0.022 0.000 0.288 66 G C -0.194 174.445 174.900 -0.435 0.000 1.302 66 G CA -0.085 44.774 45.100 -0.402 0.000 0.887 66 G HN 1.101 nan 8.290 nan 0.000 0.521 67 N N 0.318 118.721 118.700 -0.495 0.000 2.466 67 N HA 0.224 4.977 4.740 0.022 0.000 0.251 67 N C 1.048 176.338 175.510 -0.366 0.000 1.164 67 N CA -0.372 52.483 53.050 -0.325 0.000 0.888 67 N CB -0.491 37.863 38.487 -0.221 0.000 1.177 67 N HN 0.404 nan 8.380 nan 0.000 0.498 68 F N 0.483 120.219 119.950 -0.356 0.000 2.126 68 F HA -0.114 4.420 4.527 0.013 0.000 0.299 68 F C 2.011 177.471 175.800 -0.566 0.000 1.096 68 F CA 0.956 58.551 58.000 -0.675 0.000 1.255 68 F CB -0.091 38.007 39.000 -1.504 0.000 0.997 68 F HN 0.111 nan 8.300 nan 0.000 0.479 69 L N -0.232 120.900 121.223 -0.151 0.000 2.027 69 L HA -0.200 4.153 4.340 0.022 0.000 0.206 69 L C 2.495 179.361 176.870 -0.007 0.000 1.074 69 L CA 1.638 56.481 54.840 0.005 0.000 0.745 69 L CB -0.667 41.450 42.059 0.096 0.000 0.898 69 L HN 0.150 nan 8.230 nan 0.000 0.433 70 E N -0.037 120.137 120.200 -0.043 0.000 2.110 70 E HA -0.184 4.179 4.350 0.022 0.000 0.193 70 E C 2.193 178.757 176.600 -0.059 0.000 0.988 70 E CA 1.244 57.617 56.400 -0.044 0.000 0.804 70 E CB 0.175 29.840 29.700 -0.059 0.000 0.745 70 E HN 0.222 nan 8.360 nan 0.000 0.458 71 V N 0.471 120.341 119.914 -0.074 0.000 2.283 71 V HA -0.219 3.915 4.120 0.022 0.000 0.243 71 V C 2.351 178.406 176.094 -0.065 0.000 1.039 71 V CA 2.135 64.387 62.300 -0.080 0.000 1.016 71 V CB -0.657 31.136 31.823 -0.050 0.000 0.650 71 V HN 0.376 nan 8.190 nan 0.000 0.449 72 T N -0.339 114.220 114.554 0.008 0.000 2.759 72 T HA -0.187 4.176 4.350 0.022 0.000 0.269 72 T C 1.811 176.515 174.700 0.007 0.000 1.042 72 T CA 1.398 63.540 62.100 0.070 0.000 1.140 72 T CB -0.243 68.760 68.868 0.224 0.000 0.864 72 T HN 0.496 nan 8.240 nan 0.000 0.455 73 E N 1.292 121.489 120.200 -0.004 0.000 2.150 73 E HA -0.112 4.252 4.350 0.022 0.000 0.193 73 E C 2.345 178.906 176.600 -0.065 0.000 0.985 73 E CA 0.844 57.229 56.400 -0.025 0.000 0.814 73 E CB -0.223 29.469 29.700 -0.014 0.000 0.752 73 E HN 0.623 nan 8.360 nan 0.000 0.466 74 Q N 0.196 119.944 119.800 -0.087 0.000 2.124 74 Q HA -0.097 4.256 4.340 0.022 0.000 0.202 74 Q C 2.287 178.192 176.000 -0.158 0.000 0.977 74 Q CA 0.995 56.726 55.803 -0.120 0.000 0.850 74 Q CB -0.034 28.621 28.738 -0.138 0.000 0.901 74 Q HN 0.329 nan 8.270 nan 0.000 0.429 75 I N 0.019 120.481 120.570 -0.180 0.000 2.277 75 I HA -0.225 3.958 4.170 0.022 0.000 0.243 75 I C 2.046 178.061 176.117 -0.170 0.000 1.094 75 I CA 0.786 61.952 61.300 -0.223 0.000 1.393 75 I CB -0.210 37.645 38.000 -0.243 0.000 1.078 75 I HN 0.190 nan 8.210 nan 0.000 0.417 76 L N 0.966 122.113 121.223 -0.127 0.000 2.083 76 L HA -0.186 4.167 4.340 0.022 0.000 0.209 76 L C 2.845 179.647 176.870 -0.113 0.000 1.083 76 L CA 1.200 55.965 54.840 -0.126 0.000 0.752 76 L CB -0.701 41.305 42.059 -0.089 0.000 0.899 76 L HN 0.241 nan 8.230 nan 0.000 0.433 77 A N -0.596 122.166 122.820 -0.097 0.000 2.024 77 A HA -0.175 4.158 4.320 0.022 0.000 0.220 77 A C 2.188 179.724 177.584 -0.080 0.000 1.164 77 A CA 1.565 53.554 52.037 -0.081 0.000 0.643 77 A CB -0.142 18.813 19.000 -0.074 0.000 0.806 77 A HN 0.208 nan 8.150 nan 0.000 0.451 78 K N -1.066 119.274 120.400 -0.099 0.000 2.391 78 K HA 0.354 4.687 4.320 0.022 0.000 0.197 78 K C 0.123 176.682 176.600 -0.067 0.000 1.087 78 K CA -0.121 56.116 56.287 -0.083 0.000 1.012 78 K CB 0.155 32.593 32.500 -0.103 0.000 0.925 78 K HN 0.474 nan 8.250 nan 0.000 0.547 79 I N 4.546 125.054 120.570 -0.103 0.000 2.598 79 I HA -0.004 4.179 4.170 0.022 0.000 0.284 79 I C -1.864 174.224 176.117 -0.048 0.000 1.140 79 I CA -1.524 59.717 61.300 -0.098 0.000 1.420 79 I CB 0.319 38.122 38.000 -0.329 0.000 1.387 79 I HN -0.078 nan 8.210 nan 0.000 0.553 80 P HA 0.116 nan 4.420 nan 0.000 0.273 80 P C 0.228 177.548 177.300 0.034 0.000 1.250 80 P CA -0.443 62.675 63.100 0.029 0.000 0.793 80 P CB 0.476 32.212 31.700 0.059 0.000 1.011 81 S N -2.486 113.231 115.700 0.028 0.000 2.562 81 S HA 0.009 4.493 4.470 0.022 0.000 0.221 81 S C 0.694 175.327 174.600 0.056 0.000 0.975 81 S CA 0.131 58.349 58.200 0.029 0.000 0.918 81 S CB -0.493 62.716 63.200 0.015 0.000 0.772 81 S HN 0.508 nan 8.310 nan 0.000 0.531 82 E N 2.864 123.107 120.200 0.072 0.000 2.373 82 E HA 0.219 4.582 4.350 0.022 0.000 0.263 82 E C -0.522 176.139 176.600 0.103 0.000 1.073 82 E CA -0.612 55.833 56.400 0.076 0.000 0.894 82 E CB 0.317 30.056 29.700 0.065 0.000 1.008 82 E HN 0.092 nan 8.360 nan 0.000 0.420 83 N N 3.085 121.838 118.700 0.088 0.000 2.412 83 N HA 0.097 4.850 4.740 0.022 0.000 0.258 83 N C -0.663 174.903 175.510 0.095 0.000 1.236 83 N CA 0.350 53.460 53.050 0.100 0.000 0.882 83 N CB 0.097 38.629 38.487 0.075 0.000 1.066 83 N HN 0.421 nan 8.380 nan 0.000 0.465 84 N N 0.712 119.481 118.700 0.114 0.000 3.127 84 N HA 0.337 5.090 4.740 0.022 0.000 0.239 84 N C -1.878 173.622 175.510 -0.018 0.000 1.407 84 N CA -0.501 52.580 53.050 0.052 0.000 0.891 84 N CB 1.514 40.063 38.487 0.103 0.000 1.447 84 N HN 0.315 nan 8.380 nan 0.000 0.507 85 K N 1.050 121.356 120.400 -0.155 0.000 2.468 85 K HA 0.735 5.068 4.320 0.022 0.000 0.252 85 K C -1.604 174.756 176.600 -0.398 0.000 0.932 85 K CA -0.785 55.353 56.287 -0.249 0.000 0.794 85 K CB 2.498 34.835 32.500 -0.271 0.000 1.241 85 K HN 0.405 nan 8.250 nan 0.000 0.428 86 L N 0.497 121.453 121.223 -0.445 0.000 2.724 86 L HA 0.396 4.749 4.340 0.022 0.000 0.258 86 L C -1.674 175.139 176.870 -0.095 0.000 0.967 86 L CA -0.011 54.594 54.840 -0.391 0.000 0.891 86 L CB 2.594 44.275 42.059 -0.631 0.000 1.456 86 L HN 0.622 nan 8.230 nan 0.000 0.416 87 T N 2.757 117.305 114.554 -0.011 0.000 2.792 87 T HA 0.613 4.976 4.350 0.022 0.000 0.280 87 T C -1.170 173.490 174.700 -0.067 0.000 0.990 87 T CA -0.084 62.062 62.100 0.077 0.000 0.960 87 T CB 0.629 69.635 68.868 0.230 0.000 0.939 87 T HN 0.300 nan 8.240 nan 0.000 0.439 88 Y N 1.809 122.240 120.300 0.219 0.000 2.352 88 Y HA 0.509 5.064 4.550 0.009 0.000 0.326 88 Y C 1.065 177.129 175.900 0.273 0.000 1.166 88 Y CA -0.870 57.360 58.100 0.217 0.000 1.182 88 Y CB 1.259 39.828 38.460 0.182 0.000 1.216 88 Y HN 0.642 nan 8.280 nan 0.000 0.474 89 S N 2.367 118.318 115.700 0.419 0.000 2.537 89 S HA 0.584 5.067 4.470 0.022 0.000 0.301 89 S C -1.262 173.593 174.600 0.425 0.000 1.092 89 S CA -0.649 57.768 58.200 0.362 0.000 1.048 89 S CB 1.762 65.095 63.200 0.221 0.000 1.053 89 S HN 0.851 nan 8.310 nan 0.000 0.501 90 H N 0.057 119.327 119.070 0.333 0.000 3.129 90 H HA 0.402 4.976 4.556 0.029 0.000 0.342 90 H C 0.806 176.296 175.328 0.269 0.000 1.092 90 H CA 0.339 56.550 56.048 0.270 0.000 1.310 90 H CB 1.056 30.982 29.762 0.273 0.000 1.932 90 H HN 1.148 nan 8.280 nan 0.000 0.507 91 G N 4.443 113.088 108.800 -0.258 0.000 2.685 91 G HA2 -0.442 3.531 3.960 0.022 0.000 0.329 91 G HA3 -0.442 3.531 3.960 0.022 0.000 0.329 91 G C 0.779 175.622 174.900 -0.095 0.000 1.271 91 G CA 0.828 45.843 45.100 -0.142 0.000 1.003 91 G HN 0.650 nan 8.290 nan 0.000 0.549 92 N N 0.631 119.192 118.700 -0.232 0.000 2.461 92 N HA 0.216 4.969 4.740 0.022 0.000 0.188 92 N C -0.126 174.974 175.510 -0.682 0.000 1.134 92 N CA 0.691 53.416 53.050 -0.540 0.000 0.878 92 N CB 0.008 38.031 38.487 -0.773 0.000 0.972 92 N HN 0.479 nan 8.380 nan 0.000 0.456 93 Y N -0.548 119.785 120.300 0.055 0.000 2.602 93 Y HA 0.576 5.164 4.550 0.063 0.000 0.342 93 Y C -0.077 175.816 175.900 -0.012 0.000 1.029 93 Y CA -0.929 57.157 58.100 -0.023 0.000 1.080 93 Y CB 1.621 40.012 38.460 -0.115 0.000 1.284 93 Y HN -0.304 nan 8.280 nan 0.000 0.485 94 L N 2.076 123.302 121.223 0.005 0.000 2.385 94 L HA 0.513 4.866 4.340 0.022 0.000 0.273 94 L C -1.610 175.018 176.870 -0.402 0.000 0.990 94 L CA -0.548 54.228 54.840 -0.106 0.000 0.821 94 L CB 1.667 43.633 42.059 -0.155 0.000 1.279 94 L HN 0.492 nan 8.230 nan 0.000 0.412 95 F N 1.911 121.799 119.950 -0.103 0.000 2.347 95 F HA 0.418 4.952 4.527 0.011 0.000 0.366 95 F C 0.404 176.165 175.800 -0.066 0.000 1.107 95 F CA -0.655 57.351 58.000 0.009 0.000 1.058 95 F CB 0.757 39.878 39.000 0.202 0.000 1.236 95 F HN 0.376 nan 8.300 nan 0.000 0.456 96 H N 3.550 122.758 119.070 0.231 0.000 2.472 96 H HA 0.420 4.988 4.556 0.020 0.000 0.338 96 H C -1.013 174.437 175.328 0.203 0.000 1.133 96 H CA -0.703 55.388 56.048 0.072 0.000 1.216 96 H CB 2.112 31.594 29.762 -0.466 0.000 1.497 96 H HN 0.741 nan 8.280 nan 0.000 0.500 97 Y N -0.168 120.336 120.300 0.339 0.000 2.571 97 Y HA 0.631 5.192 4.550 0.018 0.000 0.341 97 Y C -1.768 174.383 175.900 0.418 0.000 1.076 97 Y CA -1.158 57.129 58.100 0.311 0.000 1.029 97 Y CB 1.377 39.988 38.460 0.252 0.000 1.308 97 Y HN 0.399 nan 8.280 nan 0.000 0.461 98 I N 3.244 124.123 120.570 0.515 0.000 2.498 98 I HA 0.398 4.581 4.170 0.022 0.000 0.290 98 I C -1.115 175.316 176.117 0.523 0.000 1.032 98 I CA -0.895 60.658 61.300 0.421 0.000 1.073 98 I CB 1.839 40.053 38.000 0.358 0.000 1.251 98 I HN 0.881 nan 8.210 nan 0.000 0.426 99 C N 6.698 126.258 119.300 0.434 0.000 2.298 99 C HA 0.527 5.000 4.460 0.022 0.000 0.323 99 C C -0.417 174.725 174.990 0.254 0.000 1.284 99 C CA -0.039 59.175 59.018 0.327 0.000 1.577 99 C CB 0.605 28.525 27.740 0.300 0.000 2.249 99 C HN 0.840 nan 8.230 nan 0.000 0.497 100 Q N 3.753 123.711 119.800 0.265 0.000 2.289 100 Q HA 0.246 4.599 4.340 0.022 0.000 0.270 100 Q C -0.755 175.351 176.000 0.176 0.000 1.038 100 Q CA -0.288 55.638 55.803 0.205 0.000 0.812 100 Q CB 1.403 30.262 28.738 0.202 0.000 1.300 100 Q HN 0.880 nan 8.270 nan 0.000 0.427 101 D N 3.779 124.250 120.400 0.118 0.000 2.686 101 D HA -0.237 4.416 4.640 0.022 0.000 0.235 101 D C -0.198 176.144 176.300 0.069 0.000 1.160 101 D CA 1.418 55.472 54.000 0.089 0.000 0.645 101 D CB -0.492 40.366 40.800 0.096 0.000 1.039 101 D HN 0.859 nan 8.370 nan 0.000 0.423 102 R N -2.368 118.166 120.500 0.056 0.000 3.994 102 R HA -0.209 4.144 4.340 0.022 0.000 0.403 102 R C 0.287 176.571 176.300 -0.027 0.000 1.126 102 R CA 1.087 57.199 56.100 0.019 0.000 1.143 102 R CB -0.965 29.341 30.300 0.010 0.000 1.695 102 R HN 0.340 nan 8.270 nan 0.000 0.555 103 I N 1.206 121.758 120.570 -0.029 0.000 2.412 103 I HA 0.330 4.513 4.170 0.022 0.000 0.296 103 I C 0.693 176.635 176.117 -0.291 0.000 0.987 103 I CA -0.813 60.360 61.300 -0.212 0.000 1.180 103 I CB 1.750 39.600 38.000 -0.249 0.000 1.340 103 I HN -0.254 nan 8.210 nan 0.000 0.455 104 V N 6.975 126.635 119.914 -0.423 0.000 2.398 104 V HA 0.345 4.478 4.120 0.022 0.000 0.286 104 V C -0.893 174.877 176.094 -0.539 0.000 1.026 104 V CA -0.628 61.511 62.300 -0.270 0.000 0.868 104 V CB 1.354 33.077 31.823 -0.168 0.000 0.982 104 V HN 0.435 nan 8.190 nan 0.000 0.443 105 Y N 5.398 125.734 120.300 0.060 0.000 2.334 105 Y HA 0.694 5.256 4.550 0.019 0.000 0.336 105 Y C -0.116 175.871 175.900 0.145 0.000 0.960 105 Y CA -0.432 57.690 58.100 0.036 0.000 1.164 105 Y CB 1.646 40.124 38.460 0.030 0.000 1.155 105 Y HN 0.531 nan 8.280 nan 0.000 0.478 106 L N 5.058 126.414 121.223 0.221 0.000 2.381 106 L HA 0.884 5.237 4.340 0.022 0.000 0.268 106 L C -0.954 176.056 176.870 0.234 0.000 0.997 106 L CA -0.547 54.456 54.840 0.271 0.000 0.818 106 L CB 1.251 43.469 42.059 0.266 0.000 1.310 106 L HN 0.914 nan 8.230 nan 0.000 0.416 107 C N 2.728 122.172 119.300 0.240 0.000 2.994 107 C HA 0.719 5.192 4.460 0.022 0.000 0.304 107 C C -0.602 174.460 174.990 0.120 0.000 1.273 107 C CA -1.010 58.097 59.018 0.149 0.000 1.537 107 C CB 0.970 28.746 27.740 0.060 0.000 2.001 107 C HN 0.760 nan 8.230 nan 0.000 0.471 108 I N 2.812 123.379 120.570 -0.004 0.000 2.406 108 I HA 0.644 4.828 4.170 0.022 0.000 0.290 108 I C 0.593 176.590 176.117 -0.199 0.000 0.999 108 I CA 0.171 61.381 61.300 -0.151 0.000 1.124 108 I CB 2.290 40.178 38.000 -0.187 0.000 1.289 108 I HN 1.055 nan 8.210 nan 0.000 0.441 109 T N 0.360 114.817 114.554 -0.163 0.000 2.742 109 T HA 0.517 4.880 4.350 0.022 0.000 0.282 109 T C -0.629 174.114 174.700 0.072 0.000 1.025 109 T CA -0.882 61.109 62.100 -0.182 0.000 1.020 109 T CB 1.852 70.434 68.868 -0.478 0.000 1.317 109 T HN 0.525 nan 8.240 nan 0.000 0.538 110 D N -0.491 119.970 120.400 0.103 0.000 2.478 110 D HA 0.259 4.913 4.640 0.022 0.000 0.274 110 D C 0.465 176.814 176.300 0.082 0.000 1.234 110 D CA -0.500 53.538 54.000 0.064 0.000 1.069 110 D CB -0.097 40.690 40.800 -0.021 0.000 1.113 110 D HN 0.404 nan 8.370 nan 0.000 0.571 111 D N -1.263 119.143 120.400 0.010 0.000 2.224 111 D HA -0.070 4.583 4.640 0.022 0.000 0.205 111 D C 0.542 176.894 176.300 0.086 0.000 0.965 111 D CA 0.772 54.800 54.000 0.046 0.000 0.852 111 D CB -0.013 40.778 40.800 -0.015 0.000 0.947 111 D HN 0.367 nan 8.370 nan 0.000 0.494 112 D N -0.571 119.878 120.400 0.082 0.000 2.339 112 D HA -0.029 4.624 4.640 0.022 0.000 0.217 112 D C 0.284 176.650 176.300 0.110 0.000 1.050 112 D CA -0.191 53.853 54.000 0.073 0.000 0.856 112 D CB -0.086 40.736 40.800 0.036 0.000 0.922 112 D HN 0.143 nan 8.370 nan 0.000 0.518 113 F N 2.243 122.200 119.950 0.012 0.000 2.495 113 F HA 0.022 4.549 4.527 0.001 0.000 0.365 113 F C 0.969 176.773 175.800 0.008 0.000 1.090 113 F CA -0.674 57.323 58.000 -0.005 0.000 1.235 113 F CB 0.599 39.592 39.000 -0.012 0.000 1.119 113 F HN -0.239 nan 8.300 nan 0.000 0.562 114 E N 6.041 126.035 120.200 -0.343 0.000 2.406 114 E HA -0.015 4.348 4.350 0.022 0.000 0.258 114 E C 0.830 177.425 176.600 -0.008 0.000 1.043 114 E CA -0.131 56.158 56.400 -0.185 0.000 0.929 114 E CB 0.605 30.131 29.700 -0.290 0.000 0.969 114 E HN 0.769 nan 8.360 nan 0.000 0.462 115 R N 2.065 122.652 120.500 0.144 0.000 2.092 115 R HA -0.134 4.220 4.340 0.022 0.000 0.231 115 R C 2.453 178.896 176.300 0.237 0.000 1.119 115 R CA 1.550 57.792 56.100 0.235 0.000 0.970 115 R CB -0.158 30.355 30.300 0.356 0.000 0.864 115 R HN 0.637 nan 8.270 nan 0.000 0.440 116 S N 0.796 116.603 115.700 0.179 0.000 2.383 116 S HA -0.181 4.302 4.470 0.022 0.000 0.229 116 S C 1.956 176.637 174.600 0.136 0.000 1.030 116 S CA 0.970 59.277 58.200 0.178 0.000 1.002 116 S CB -0.216 63.036 63.200 0.086 0.000 0.829 116 S HN 0.245 nan 8.310 nan 0.000 0.467 117 R N 1.368 121.897 120.500 0.048 0.000 2.096 117 R HA 0.083 4.436 4.340 0.022 0.000 0.235 117 R C 2.726 179.142 176.300 0.194 0.000 1.127 117 R CA 1.302 57.434 56.100 0.053 0.000 0.968 117 R CB -0.778 29.402 30.300 -0.199 0.000 0.861 117 R HN 0.592 nan 8.270 nan 0.000 0.440 118 A N 0.128 123.039 122.820 0.151 0.000 1.902 118 A HA -0.148 4.185 4.320 0.022 0.000 0.217 118 A C 1.862 179.302 177.584 -0.240 0.000 1.181 118 A CA 1.250 53.139 52.037 -0.246 0.000 0.623 118 A CB -0.591 17.682 19.000 -1.212 0.000 0.818 118 A HN 0.262 nan 8.150 nan 0.000 0.443 119 F N 0.534 120.507 119.950 0.038 0.000 2.259 119 F HA -0.099 4.436 4.527 0.013 0.000 0.298 119 F C 2.932 178.772 175.800 0.066 0.000 1.088 119 F CA 1.351 59.388 58.000 0.061 0.000 1.358 119 F CB -0.164 38.856 39.000 0.033 0.000 1.040 119 F HN 0.351 nan 8.300 nan 0.000 0.505 120 S N 0.317 116.138 115.700 0.201 0.000 2.371 120 S HA -0.246 4.237 4.470 0.022 0.000 0.224 120 S C 2.079 176.751 174.600 0.120 0.000 1.029 120 S CA 0.826 59.107 58.200 0.135 0.000 0.978 120 S CB -1.164 62.098 63.200 0.104 0.000 0.833 120 S HN 0.380 nan 8.310 nan 0.000 0.466 121 F N 2.444 122.392 119.950 -0.003 0.000 2.065 121 F HA -0.059 4.483 4.527 0.026 0.000 0.298 121 F C 1.905 177.692 175.800 -0.023 0.000 1.112 121 F CA 1.836 59.821 58.000 -0.024 0.000 1.212 121 F CB -0.458 38.511 39.000 -0.051 0.000 0.975 121 F HN 0.204 nan 8.300 nan 0.000 0.476 122 L N 0.258 121.470 121.223 -0.020 0.000 2.141 122 L HA -0.230 4.124 4.340 0.022 0.000 0.209 122 L C 2.339 179.107 176.870 -0.171 0.000 1.094 122 L CA 1.085 55.845 54.840 -0.133 0.000 0.763 122 L CB -0.867 41.228 42.059 0.059 0.000 0.908 122 L HN 0.242 nan 8.230 nan 0.000 0.437 123 N N 0.061 118.720 118.700 -0.069 0.000 2.142 123 N HA -0.171 4.582 4.740 0.022 0.000 0.186 123 N C 1.689 177.120 175.510 -0.131 0.000 1.023 123 N CA 1.218 54.220 53.050 -0.081 0.000 0.852 123 N CB -0.016 38.473 38.487 0.003 0.000 0.998 123 N HN 0.468 nan 8.380 nan 0.000 0.424 124 E N 0.568 120.687 120.200 -0.136 0.000 2.058 124 E HA -0.117 4.246 4.350 0.022 0.000 0.194 124 E C 2.087 178.593 176.600 -0.156 0.000 0.997 124 E CA 0.916 57.238 56.400 -0.130 0.000 0.801 124 E CB -0.139 29.486 29.700 -0.124 0.000 0.746 124 E HN 0.095 nan 8.360 nan 0.000 0.450 125 V N 2.018 121.763 119.914 -0.282 0.000 2.287 125 V HA -0.291 3.842 4.120 0.022 0.000 0.248 125 V C 2.510 178.570 176.094 -0.055 0.000 1.053 125 V CA 2.022 64.230 62.300 -0.154 0.000 1.027 125 V CB -0.525 31.126 31.823 -0.287 0.000 0.646 125 V HN 0.244 nan 8.190 nan 0.000 0.447 126 K N 0.212 120.366 120.400 -0.411 0.000 2.009 126 K HA -0.253 4.080 4.320 0.022 0.000 0.210 126 K C 2.269 178.748 176.600 -0.202 0.000 1.049 126 K CA 1.849 57.693 56.287 -0.739 0.000 0.929 126 K CB -0.182 31.775 32.500 -0.905 0.000 0.714 126 K HN 0.403 nan 8.250 nan 0.000 0.440 127 K N 0.272 120.600 120.400 -0.120 0.000 2.034 127 K HA -0.203 4.130 4.320 0.022 0.000 0.214 127 K C 2.313 178.936 176.600 0.038 0.000 1.051 127 K CA 2.136 58.405 56.287 -0.030 0.000 0.931 127 K CB -0.173 32.309 32.500 -0.030 0.000 0.715 127 K HN 0.203 nan 8.250 nan 0.000 0.446 128 R N -0.380 120.181 120.500 0.101 0.000 2.075 128 R HA -0.110 4.243 4.340 0.022 0.000 0.232 128 R C 2.288 178.717 176.300 0.215 0.000 1.126 128 R CA 1.406 57.612 56.100 0.178 0.000 0.963 128 R CB -0.418 30.050 30.300 0.280 0.000 0.858 128 R HN 0.169 nan 8.270 nan 0.000 0.435 129 F N 2.121 122.138 119.950 0.111 0.000 2.186 129 F HA -0.170 4.372 4.527 0.025 0.000 0.299 129 F C 2.338 178.156 175.800 0.031 0.000 1.090 129 F CA 1.455 59.413 58.000 -0.071 0.000 1.307 129 F CB 0.036 38.949 39.000 -0.145 0.000 1.019 129 F HN -0.027 nan 8.300 nan 0.000 0.489 130 Q N -0.460 119.449 119.800 0.182 0.000 1.993 130 Q HA -0.194 4.159 4.340 0.022 0.000 0.202 130 Q C 2.142 178.128 176.000 -0.023 0.000 0.984 130 Q CA 2.664 58.522 55.803 0.092 0.000 0.837 130 Q CB -0.686 28.101 28.738 0.082 0.000 0.902 130 Q HN 0.323 nan 8.270 nan 0.000 0.423 131 T N 0.488 115.022 114.554 -0.034 0.000 2.565 131 T HA -0.245 4.118 4.350 0.022 0.000 0.265 131 T C 1.948 176.548 174.700 -0.168 0.000 1.082 131 T CA 2.099 64.154 62.100 -0.074 0.000 1.173 131 T CB -0.808 68.030 68.868 -0.049 0.000 0.864 131 T HN 0.389 nan 8.240 nan 0.000 0.425 132 T N 0.461 114.851 114.554 -0.273 0.000 2.674 132 T HA -0.078 4.285 4.350 0.022 0.000 0.265 132 T C 1.147 175.428 174.700 -0.699 0.000 1.039 132 T CA 1.306 63.063 62.100 -0.571 0.000 1.150 132 T CB -0.380 67.982 68.868 -0.843 0.000 0.864 132 T HN 0.483 nan 8.240 nan 0.000 0.427 133 Y N 1.018 121.074 120.300 -0.407 0.000 2.681 133 Y HA 0.465 5.028 4.550 0.022 0.000 0.267 133 Y C 1.779 177.517 175.900 -0.269 0.000 1.166 133 Y CA -0.751 57.092 58.100 -0.429 0.000 1.209 133 Y CB -0.554 37.429 38.460 -0.796 0.000 1.161 133 Y HN 0.336 nan 8.280 nan 0.000 0.534 134 G N 1.603 110.353 108.800 -0.082 0.000 2.667 134 G HA2 -0.454 3.519 3.960 0.022 0.000 0.379 134 G HA3 -0.454 3.519 3.960 0.022 0.000 0.379 134 G C 1.405 176.316 174.900 0.018 0.000 1.236 134 G CA 1.749 46.834 45.100 -0.025 0.000 0.946 134 G HN 0.630 nan 8.290 nan 0.000 0.573 135 S N -0.611 115.101 115.700 0.019 0.000 2.629 135 S HA 0.286 4.769 4.470 0.022 0.000 0.236 135 S C 1.677 176.292 174.600 0.026 0.000 1.010 135 S CA 0.661 58.882 58.200 0.035 0.000 0.981 135 S CB 0.479 63.697 63.200 0.030 0.000 0.919 135 S HN 0.641 nan 8.310 nan 0.000 0.514 136 R N 1.305 121.816 120.500 0.019 0.000 2.211 136 R HA -0.053 4.300 4.340 0.022 0.000 0.240 136 R C 2.313 178.620 176.300 0.012 0.000 1.144 136 R CA 1.224 57.332 56.100 0.014 0.000 0.992 136 R CB -0.707 29.607 30.300 0.023 0.000 0.869 136 R HN 0.610 nan 8.270 nan 0.000 0.462 137 A N 1.190 124.031 122.820 0.036 0.000 2.024 137 A HA -0.186 4.147 4.320 0.022 0.000 0.220 137 A C 1.931 179.536 177.584 0.035 0.000 1.164 137 A CA 1.189 53.273 52.037 0.078 0.000 0.643 137 A CB -0.152 18.985 19.000 0.230 0.000 0.806 137 A HN 0.237 nan 8.150 nan 0.000 0.451 138 Q N -0.762 119.054 119.800 0.026 0.000 2.378 138 Q HA -0.066 4.287 4.340 0.022 0.000 0.205 138 Q C 1.802 177.800 176.000 -0.003 0.000 0.954 138 Q CA 1.755 57.563 55.803 0.009 0.000 0.901 138 Q CB -0.308 28.437 28.738 0.013 0.000 0.981 138 Q HN 0.891 nan 8.270 nan 0.000 0.483 139 T N -3.744 110.808 114.554 -0.003 0.000 2.959 139 T HA 0.436 4.799 4.350 0.022 0.000 0.254 139 T C 0.848 175.539 174.700 -0.015 0.000 1.003 139 T CA 0.243 62.338 62.100 -0.008 0.000 0.950 139 T CB 0.181 69.047 68.868 -0.003 0.000 1.090 139 T HN 0.138 nan 8.240 nan 0.000 0.503 140 A N 2.169 124.977 122.820 -0.020 0.000 2.565 140 A HA 0.509 4.842 4.320 0.022 0.000 0.237 140 A C 0.464 178.023 177.584 -0.042 0.000 1.053 140 A CA -0.234 51.783 52.037 -0.033 0.000 0.755 140 A CB -0.350 18.617 19.000 -0.054 0.000 0.980 140 A HN 0.603 nan 8.150 nan 0.000 0.506 141 L N 2.874 124.079 121.223 -0.031 0.000 2.474 141 L HA 0.210 4.563 4.340 0.022 0.000 0.259 141 L C -1.797 175.038 176.870 -0.060 0.000 1.232 141 L CA -1.589 53.234 54.840 -0.028 0.000 0.821 141 L CB -0.015 42.046 42.059 0.004 0.000 1.108 141 L HN 0.443 nan 8.230 nan 0.000 0.495 142 P HA -0.065 nan 4.420 nan 0.000 0.264 142 P C -0.874 176.364 177.300 -0.103 0.000 1.183 142 P CA 0.439 63.416 63.100 -0.206 0.000 0.763 142 P CB 0.051 31.704 31.700 -0.078 0.000 0.807 143 Y N 0.106 120.401 120.300 -0.009 0.000 4.798 143 Y HA -0.290 4.272 4.550 0.021 0.000 0.237 143 Y C 1.698 177.592 175.900 -0.010 0.000 1.017 143 Y CA 0.766 58.866 58.100 -0.000 0.000 2.010 143 Y CB -2.734 35.732 38.460 0.010 0.000 1.582 143 Y HN 0.461 nan 8.280 nan 0.000 0.621 144 A N -0.777 122.057 122.820 0.024 0.000 2.119 144 A HA 0.072 4.405 4.320 0.022 0.000 0.217 144 A C 1.699 179.247 177.584 -0.059 0.000 1.153 144 A CA 1.567 53.603 52.037 -0.001 0.000 0.692 144 A CB -0.223 18.758 19.000 -0.032 0.000 0.799 144 A HN 0.320 nan 8.150 nan 0.000 0.458 145 M N -0.533 119.004 119.600 -0.106 0.000 2.404 145 M HA 0.240 4.733 4.480 0.022 0.000 0.271 145 M C 1.148 177.506 176.300 0.098 0.000 1.128 145 M CA 0.016 55.210 55.300 -0.177 0.000 0.982 145 M CB -0.279 31.975 32.600 -0.577 0.000 1.445 145 M HN 0.371 nan 8.290 nan 0.000 0.495 146 N N 0.223 119.010 118.700 0.144 0.000 2.135 146 N HA -0.075 4.678 4.740 0.022 0.000 0.186 146 N C 1.439 177.052 175.510 0.171 0.000 1.027 146 N CA 1.677 54.852 53.050 0.207 0.000 0.849 146 N CB 0.152 38.805 38.487 0.277 0.000 1.002 146 N HN 0.225 nan 8.380 nan 0.000 0.425 147 S N -0.009 115.770 115.700 0.132 0.000 2.353 147 S HA -0.186 4.297 4.470 0.022 0.000 0.222 147 S C 2.219 176.894 174.600 0.126 0.000 1.035 147 S CA 1.950 60.213 58.200 0.104 0.000 1.025 147 S CB -1.023 62.226 63.200 0.081 0.000 0.902 147 S HN 0.715 nan 8.310 nan 0.000 0.440 148 E N 0.646 120.951 120.200 0.174 0.000 2.047 148 E HA -0.070 4.294 4.350 0.022 0.000 0.191 148 E C 1.724 178.494 176.600 0.282 0.000 0.987 148 E CA 1.338 57.872 56.400 0.223 0.000 0.799 148 E CB -0.910 28.972 29.700 0.304 0.000 0.752 148 E HN 0.522 nan 8.360 nan 0.000 0.449 149 F N 1.805 121.857 119.950 0.170 0.000 2.234 149 F HA -0.033 4.507 4.527 0.020 0.000 0.296 149 F C 2.816 178.687 175.800 0.118 0.000 1.089 149 F CA 1.642 59.762 58.000 0.199 0.000 1.343 149 F CB -0.087 39.084 39.000 0.286 0.000 1.040 149 F HN 0.231 nan 8.300 nan 0.000 0.498 150 S N -0.641 115.134 115.700 0.123 0.000 2.407 150 S HA -0.220 4.263 4.470 0.022 0.000 0.235 150 S C 1.512 176.012 174.600 -0.167 0.000 1.036 150 S CA 1.290 59.491 58.200 0.002 0.000 1.013 150 S CB -1.345 61.922 63.200 0.112 0.000 0.820 150 S HN 0.389 nan 8.310 nan 0.000 0.476 151 S N 0.213 115.841 115.700 -0.120 0.000 2.596 151 S HA 0.546 5.029 4.470 0.022 0.000 0.248 151 S C 0.603 175.096 174.600 -0.178 0.000 1.162 151 S CA -0.316 57.792 58.200 -0.153 0.000 1.185 151 S CB 0.407 63.566 63.200 -0.068 0.000 0.833 151 S HN 0.359 nan 8.310 nan 0.000 0.472 152 V N -0.454 119.274 119.914 -0.309 0.000 3.229 152 V HA 0.168 4.301 4.120 0.022 0.000 0.239 152 V C 1.917 177.798 176.094 -0.355 0.000 1.390 152 V CA 0.029 62.119 62.300 -0.350 0.000 1.231 152 V CB -0.528 30.973 31.823 -0.537 0.000 1.025 152 V HN 0.428 nan 8.190 nan 0.000 0.461 153 L N 1.196 122.149 121.223 -0.450 0.000 2.042 153 L HA -0.174 4.179 4.340 0.022 0.000 0.210 153 L C 2.795 179.675 176.870 0.016 0.000 1.076 153 L CA 2.046 56.793 54.840 -0.155 0.000 0.749 153 L CB -0.636 41.367 42.059 -0.093 0.000 0.893 153 L HN 0.437 nan 8.230 nan 0.000 0.432 154 A N -0.028 122.596 122.820 -0.328 0.000 1.940 154 A HA -0.069 4.264 4.320 0.022 0.000 0.219 154 A C 1.827 179.445 177.584 0.058 0.000 1.176 154 A CA 1.457 53.271 52.037 -0.372 0.000 0.631 154 A CB -0.563 18.048 19.000 -0.648 0.000 0.814 154 A HN 0.367 nan 8.150 nan 0.000 0.446 155 A N -0.696 122.124 122.820 -0.000 0.000 3.202 155 A HA 0.561 4.894 4.320 0.022 0.000 0.258 155 A C 0.142 177.773 177.584 0.080 0.000 1.572 155 A CA -0.109 51.947 52.037 0.032 0.000 1.241 155 A CB -0.341 18.646 19.000 -0.020 0.000 1.127 155 A HN 0.548 nan 8.150 nan 0.000 0.648 156 Q N 0.000 119.903 119.800 0.171 0.000 2.315 156 Q HA 0.000 4.353 4.340 0.022 0.000 0.214 156 Q CA 0.000 55.904 55.803 0.169 0.000 1.022 156 Q CB 0.000 28.942 28.738 0.341 0.000 1.108 156 Q HN 0.000 nan 8.270 nan 0.000 0.481