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 2zm6_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 1.818 122.223 120.400 0.009 0.000 2.472 3 K HA 0.139 4.459 4.320 -0.000 0.000 0.280 3 K C 0.573 177.192 176.600 0.033 0.000 1.028 3 K CA -0.199 56.100 56.287 0.021 0.000 1.045 3 K CB 0.672 33.188 32.500 0.026 0.000 0.902 3 K HN 0.189 nan 8.250 nan 0.000 0.478 4 K N 1.969 122.401 120.400 0.053 0.000 2.440 4 K HA 0.042 4.362 4.320 -0.000 0.000 0.270 4 K C -0.930 175.687 176.600 0.028 0.000 0.980 4 K CA 0.093 56.409 56.287 0.048 0.000 0.953 4 K CB 0.657 33.204 32.500 0.078 0.000 0.925 4 K HN 0.304 nan 8.250 nan 0.000 0.497 5 V N 5.340 125.229 119.914 -0.040 0.000 2.577 5 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 5 V C -0.655 175.346 176.094 -0.155 0.000 1.042 5 V CA -0.878 61.361 62.300 -0.102 0.000 0.872 5 V CB 1.404 33.185 31.823 -0.069 0.000 0.998 5 V HN 0.606 nan 8.190 nan 0.000 0.423 6 L N 3.015 124.082 121.223 -0.260 0.000 2.370 6 L HA 0.748 5.087 4.340 -0.000 0.000 0.266 6 L C -0.182 176.559 176.870 -0.216 0.000 1.002 6 L CA -0.407 54.278 54.840 -0.257 0.000 0.818 6 L CB 2.726 44.522 42.059 -0.439 0.000 1.325 6 L HN 0.574 nan 8.230 nan 0.000 0.418 7 T N 0.982 115.453 114.554 -0.138 0.000 2.797 7 T HA 0.758 5.108 4.350 -0.000 0.000 0.279 7 T C 0.083 174.729 174.700 -0.089 0.000 0.991 7 T CA -0.488 61.542 62.100 -0.116 0.000 0.979 7 T CB 1.930 70.750 68.868 -0.080 0.000 0.943 7 T HN 0.857 nan 8.240 nan 0.000 0.444 8 G N 0.928 109.668 108.800 -0.100 0.000 2.731 8 G HA2 0.691 4.651 3.960 -0.000 0.000 0.309 8 G HA3 0.691 4.651 3.960 -0.000 0.000 0.309 8 G C -1.601 173.253 174.900 -0.077 0.000 1.273 8 G CA -0.660 44.400 45.100 -0.066 0.000 0.798 8 G HN 0.779 nan 8.290 nan 0.000 0.509 9 V N -0.637 119.238 119.914 -0.065 0.000 2.789 9 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 9 V C 0.089 176.134 176.094 -0.082 0.000 1.073 9 V CA -1.029 61.229 62.300 -0.070 0.000 0.921 9 V CB 1.407 33.201 31.823 -0.048 0.000 1.009 9 V HN 0.638 nan 8.190 nan 0.000 0.426 10 V N 3.952 123.821 119.914 -0.075 0.000 2.529 10 V HA 0.174 4.294 4.120 -0.000 0.000 0.292 10 V C 1.149 177.199 176.094 -0.073 0.000 1.028 10 V CA 0.999 63.261 62.300 -0.063 0.000 1.074 10 V CB 1.149 32.956 31.823 -0.027 0.000 0.958 10 V HN 1.003 nan 8.190 nan 0.000 0.481 11 V N 1.851 121.695 119.914 -0.117 0.000 3.371 11 V HA 0.380 4.500 4.120 -0.000 0.000 0.246 11 V C 0.727 176.764 176.094 -0.094 0.000 1.303 11 V CA 0.752 62.956 62.300 -0.160 0.000 1.156 11 V CB 1.003 32.561 31.823 -0.442 0.000 0.929 11 V HN 0.661 nan 8.190 nan 0.000 0.459 12 S N 0.591 116.245 115.700 -0.076 0.000 2.501 12 S HA 0.655 5.125 4.470 -0.000 0.000 0.301 12 S C -0.409 174.197 174.600 0.008 0.000 1.096 12 S CA 0.166 58.355 58.200 -0.018 0.000 1.063 12 S CB 1.554 64.746 63.200 -0.013 0.000 1.042 12 S HN 0.647 nan 8.310 nan 0.000 0.494 13 D N 1.880 122.295 120.400 0.025 0.000 2.783 13 D HA 0.263 4.903 4.640 -0.000 0.000 0.306 13 D C 0.500 176.821 176.300 0.035 0.000 1.633 13 D CA -0.013 54.008 54.000 0.034 0.000 0.796 13 D CB 0.161 40.981 40.800 0.034 0.000 1.230 13 D HN 0.483 nan 8.370 nan 0.000 0.441 14 K N -0.432 119.989 120.400 0.035 0.000 2.323 14 K HA 0.269 4.589 4.320 -0.000 0.000 0.197 14 K C 1.054 177.674 176.600 0.035 0.000 1.043 14 K CA 0.273 56.581 56.287 0.034 0.000 0.997 14 K CB 0.551 33.072 32.500 0.035 0.000 0.807 14 K HN 0.187 nan 8.250 nan 0.000 0.497 15 M N 1.109 120.732 119.600 0.039 0.000 2.159 15 M HA 0.081 4.561 4.480 -0.000 0.000 0.293 15 M C 0.025 176.354 176.300 0.048 0.000 1.186 15 M CA 0.150 55.476 55.300 0.043 0.000 1.073 15 M CB 0.797 33.425 32.600 0.047 0.000 1.419 15 M HN -0.010 nan 8.290 nan 0.000 0.490 16 Q N 0.942 120.772 119.800 0.050 0.000 2.279 16 Q HA 0.176 4.516 4.340 -0.000 0.000 0.256 16 Q C -0.254 175.798 176.000 0.087 0.000 0.937 16 Q CA -0.200 55.637 55.803 0.056 0.000 0.933 16 Q CB 0.847 29.612 28.738 0.045 0.000 1.189 16 Q HN 0.523 nan 8.270 nan 0.000 0.417 17 K N -0.067 120.389 120.400 0.093 0.000 3.086 17 K HA -0.210 4.110 4.320 -0.000 0.000 0.288 17 K C -0.410 176.316 176.600 0.210 0.000 1.127 17 K CA 1.133 57.502 56.287 0.137 0.000 0.854 17 K CB -1.405 31.220 32.500 0.209 0.000 1.213 17 K HN 0.611 nan 8.250 nan 0.000 0.456 18 T N -0.027 114.620 114.554 0.154 0.000 2.908 18 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 18 T C -0.393 174.374 174.700 0.111 0.000 1.034 18 T CA -0.542 61.656 62.100 0.163 0.000 1.010 18 T CB 2.561 71.502 68.868 0.123 0.000 1.068 18 T HN 0.160 nan 8.240 nan 0.000 0.481 19 V N -0.815 119.161 119.914 0.104 0.000 2.808 19 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 19 V C -0.483 175.636 176.094 0.042 0.000 1.099 19 V CA -0.872 61.467 62.300 0.064 0.000 0.920 19 V CB 1.669 33.529 31.823 0.061 0.000 1.014 19 V HN 0.869 nan 8.190 nan 0.000 0.425 20 T N 4.090 118.649 114.554 0.008 0.000 2.780 20 T HA 0.614 4.964 4.350 -0.000 0.000 0.294 20 T C -0.094 174.574 174.700 -0.053 0.000 0.949 20 T CA -0.276 61.813 62.100 -0.018 0.000 1.074 20 T CB 1.179 70.013 68.868 -0.057 0.000 0.910 20 T HN 0.784 nan 8.240 nan 0.000 0.501 21 V N 4.546 124.444 119.914 -0.026 0.000 2.417 21 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 21 V C -0.177 175.898 176.094 -0.032 0.000 1.024 21 V CA -0.992 61.283 62.300 -0.041 0.000 0.861 21 V CB 1.635 33.437 31.823 -0.035 0.000 0.985 21 V HN 0.689 nan 8.190 nan 0.000 0.436 22 L N 6.824 128.001 121.223 -0.078 0.000 2.283 22 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 22 L C -0.307 176.566 176.870 0.006 0.000 1.073 22 L CA 0.480 55.283 54.840 -0.061 0.000 0.822 22 L CB 1.108 43.111 42.059 -0.094 0.000 1.186 22 L HN 0.471 nan 8.230 nan 0.000 0.436 23 V N 5.540 125.492 119.914 0.062 0.000 2.350 23 V HA 0.362 4.482 4.120 -0.000 0.000 0.285 23 V C 0.092 176.243 176.094 0.095 0.000 1.014 23 V CA -0.741 61.619 62.300 0.100 0.000 0.831 23 V CB 1.364 33.313 31.823 0.210 0.000 1.000 23 V HN 0.713 nan 8.190 nan 0.000 0.433 24 E N 4.570 124.812 120.200 0.069 0.000 2.283 24 E HA 0.535 4.885 4.350 -0.000 0.000 0.278 24 E C -0.248 176.404 176.600 0.086 0.000 1.027 24 E CA -0.526 55.920 56.400 0.077 0.000 0.843 24 E CB 1.285 31.021 29.700 0.060 0.000 1.062 24 E HN 0.632 nan 8.360 nan 0.000 0.401 25 R N 2.872 123.443 120.500 0.119 0.000 2.837 25 R HA 0.340 4.680 4.340 -0.000 0.000 0.271 25 R C -1.198 175.234 176.300 0.220 0.000 0.993 25 R CA -0.518 55.666 56.100 0.139 0.000 0.931 25 R CB 1.551 31.925 30.300 0.122 0.000 1.206 25 R HN 0.536 nan 8.270 nan 0.000 0.474 26 Q N 2.509 122.460 119.800 0.251 0.000 2.372 26 Q HA 0.539 4.879 4.340 -0.000 0.000 0.273 26 Q C -1.635 174.645 176.000 0.467 0.000 1.078 26 Q CA -0.798 55.172 55.803 0.279 0.000 0.806 26 Q CB 2.672 31.494 28.738 0.139 0.000 1.332 26 Q HN 0.594 nan 8.270 nan 0.000 0.435 27 F N -1.230 118.735 119.950 0.025 0.000 2.725 27 F HA 0.508 5.035 4.527 -0.000 0.000 0.311 27 F C -3.037 172.781 175.800 0.030 0.000 1.121 27 F CA -2.198 55.814 58.000 0.020 0.000 0.978 27 F CB 0.816 39.820 39.000 0.007 0.000 1.274 27 F HN 0.255 nan 8.300 nan 0.000 0.440 28 P HA -0.037 nan 4.420 nan 0.000 0.268 28 P C -0.651 176.650 177.300 0.002 0.000 1.204 28 P CA 0.354 63.476 63.100 0.037 0.000 0.768 28 P CB 0.622 32.374 31.700 0.087 0.000 0.842 29 H N 6.648 125.643 119.070 -0.124 0.000 3.046 29 H HA 0.025 4.581 4.556 -0.000 0.000 0.303 29 H C -1.000 174.288 175.328 -0.067 0.000 1.002 29 H CA -1.127 54.845 56.048 -0.126 0.000 1.460 29 H CB 0.510 30.213 29.762 -0.099 0.000 1.493 29 H HN 0.290 nan 8.280 nan 0.000 0.559 30 P HA -0.224 nan 4.420 nan 0.000 0.220 30 P C 0.962 178.204 177.300 -0.097 0.000 1.144 30 P CA 1.048 64.023 63.100 -0.209 0.000 0.808 30 P CB 0.415 31.942 31.700 -0.289 0.000 0.763 31 L N -4.267 117.015 121.223 0.098 0.000 3.048 31 L HA 0.248 4.588 4.340 -0.000 0.000 0.278 31 L C 1.955 178.804 176.870 -0.035 0.000 1.057 31 L CA 0.509 55.324 54.840 -0.042 0.000 1.073 31 L CB -0.559 41.317 42.059 -0.305 0.000 1.802 31 L HN -0.280 nan 8.230 nan 0.000 0.562 32 Y N -0.158 120.297 120.300 0.257 0.000 2.523 32 Y HA 0.407 4.957 4.550 -0.000 0.000 0.279 32 Y C 1.971 177.868 175.900 -0.005 0.000 1.139 32 Y CA 0.366 58.405 58.100 -0.102 0.000 1.296 32 Y CB 0.410 38.605 38.460 -0.442 0.000 1.045 32 Y HN 0.323 nan 8.280 nan 0.000 0.538 33 G N 0.925 109.833 108.800 0.181 0.000 2.396 33 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.242 33 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.242 33 G C 0.494 175.442 174.900 0.081 0.000 1.069 33 G CA 0.483 45.653 45.100 0.116 0.000 0.633 33 G HN 0.428 nan 8.290 nan 0.000 0.517 34 K N 1.164 121.605 120.400 0.068 0.000 2.276 34 K HA 0.566 4.886 4.320 -0.000 0.000 0.259 34 K C 0.265 176.868 176.600 0.005 0.000 1.001 34 K CA -0.213 56.092 56.287 0.029 0.000 0.927 34 K CB 1.050 33.557 32.500 0.011 0.000 0.969 34 K HN 0.413 nan 8.250 nan 0.000 0.490 35 V N 4.195 124.102 119.914 -0.012 0.000 2.415 35 V HA 0.119 4.239 4.120 -0.000 0.000 0.267 35 V C 0.557 176.593 176.094 -0.097 0.000 1.042 35 V CA -0.448 61.825 62.300 -0.045 0.000 1.000 35 V CB -0.949 30.868 31.823 -0.010 0.000 1.015 35 V HN 0.746 nan 8.190 nan 0.000 0.478 36 I N 2.101 122.530 120.570 -0.235 0.000 2.499 36 I HA 0.603 4.773 4.170 -0.000 0.000 0.296 36 I C -0.106 175.864 176.117 -0.245 0.000 0.992 36 I CA -0.631 60.507 61.300 -0.270 0.000 1.297 36 I CB 1.098 38.872 38.000 -0.376 0.000 1.410 36 I HN 0.519 nan 8.210 nan 0.000 0.507 37 K N 5.251 125.592 120.400 -0.099 0.000 2.394 37 K HA 0.533 4.853 4.320 -0.000 0.000 0.260 37 K C -0.933 175.696 176.600 0.048 0.000 0.967 37 K CA -0.643 55.649 56.287 0.008 0.000 0.855 37 K CB 1.551 34.062 32.500 0.019 0.000 1.101 37 K HN 0.775 nan 8.250 nan 0.000 0.433 38 R N 0.936 121.522 120.500 0.144 0.000 2.950 38 R HA 0.528 4.868 4.340 -0.000 0.000 0.253 38 R C -1.294 175.095 176.300 0.148 0.000 1.168 38 R CA -0.296 55.903 56.100 0.164 0.000 1.014 38 R CB 1.831 32.297 30.300 0.278 0.000 1.228 38 R HN 0.825 nan 8.270 nan 0.000 0.487 39 S N -0.490 115.281 115.700 0.118 0.000 2.661 39 S HA 0.618 5.088 4.470 -0.000 0.000 0.268 39 S C -1.633 172.988 174.600 0.035 0.000 1.162 39 S CA -0.930 57.321 58.200 0.086 0.000 0.817 39 S CB 1.721 64.970 63.200 0.081 0.000 1.141 39 S HN 0.572 nan 8.310 nan 0.000 0.477 40 K N -0.147 120.240 120.400 -0.022 0.000 2.575 40 K HA 0.476 4.796 4.320 -0.000 0.000 0.279 40 K C -2.072 174.364 176.600 -0.274 0.000 0.969 40 K CA -0.681 55.496 56.287 -0.183 0.000 0.868 40 K CB 1.791 34.106 32.500 -0.308 0.000 1.457 40 K HN 0.716 nan 8.250 nan 0.000 0.426 41 K N 2.487 122.675 120.400 -0.354 0.000 2.274 41 K HA 0.331 4.651 4.320 -0.000 0.000 0.262 41 K C -1.409 174.957 176.600 -0.390 0.000 0.961 41 K CA -0.637 55.491 56.287 -0.265 0.000 0.833 41 K CB 1.178 33.592 32.500 -0.143 0.000 1.102 41 K HN 0.345 nan 8.250 nan 0.000 0.436 42 Y N 1.736 122.032 120.300 -0.006 0.000 2.420 42 Y HA 0.329 4.879 4.550 -0.000 0.000 0.334 42 Y C 0.154 176.080 175.900 0.044 0.000 1.094 42 Y CA -1.072 57.059 58.100 0.051 0.000 1.126 42 Y CB 1.286 39.751 38.460 0.009 0.000 1.217 42 Y HN 0.244 nan 8.280 nan 0.000 0.462 43 L N 3.765 125.131 121.223 0.238 0.000 2.288 43 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 43 L C 0.494 177.485 176.870 0.203 0.000 1.072 43 L CA -0.528 54.407 54.840 0.158 0.000 0.862 43 L CB 0.056 42.186 42.059 0.118 0.000 1.245 43 L HN 0.770 nan 8.230 nan 0.000 0.432 44 A N 2.416 125.333 122.820 0.162 0.000 2.256 44 A HA 0.354 4.674 4.320 -0.000 0.000 0.276 44 A C -0.583 177.145 177.584 0.239 0.000 1.259 44 A CA 0.061 52.201 52.037 0.170 0.000 0.813 44 A CB 0.276 19.311 19.000 0.058 0.000 1.200 44 A HN 0.729 nan 8.150 nan 0.000 0.506 45 H N -0.660 118.473 119.070 0.105 0.000 3.018 45 H HA 0.499 5.055 4.556 -0.000 0.000 0.334 45 H C -2.079 173.324 175.328 0.125 0.000 0.983 45 H CA -0.832 55.278 56.048 0.103 0.000 1.363 45 H CB 1.218 31.035 29.762 0.091 0.000 1.668 45 H HN 0.526 nan 8.280 nan 0.000 0.513 46 D N 6.008 126.272 120.400 -0.227 0.000 2.440 46 D HA 0.273 4.913 4.640 -0.000 0.000 0.239 46 D C -2.040 174.058 176.300 -0.336 0.000 1.084 46 D CA -2.382 51.501 54.000 -0.196 0.000 0.843 46 D CB 2.456 43.286 40.800 0.050 0.000 1.097 46 D HN 0.316 nan 8.370 nan 0.000 0.531 47 P HA -0.018 nan 4.420 nan 0.000 0.212 47 P C 0.216 177.460 177.300 -0.092 0.000 1.180 47 P CA 0.969 63.950 63.100 -0.198 0.000 0.902 47 P CB 0.287 31.899 31.700 -0.146 0.000 0.778 48 E N -0.050 120.083 120.200 -0.112 0.000 2.365 48 E HA -0.008 4.342 4.350 -0.000 0.000 0.188 48 E C -0.215 176.324 176.600 -0.101 0.000 1.102 48 E CA -0.007 56.337 56.400 -0.094 0.000 0.927 48 E CB -0.719 28.918 29.700 -0.106 0.000 1.073 48 E HN 0.327 nan 8.360 nan 0.000 0.467 49 E N 0.062 120.210 120.200 -0.086 0.000 2.735 49 E HA -0.343 4.007 4.350 -0.000 0.000 0.261 49 E C 1.123 177.664 176.600 -0.099 0.000 1.137 49 E CA 0.865 57.229 56.400 -0.060 0.000 0.754 49 E CB -0.879 28.806 29.700 -0.026 0.000 1.352 49 E HN 0.279 nan 8.360 nan 0.000 0.430 50 K N 0.329 120.603 120.400 -0.210 0.000 2.025 50 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 50 K C 0.387 176.836 176.600 -0.253 0.000 1.049 50 K CA 0.958 57.070 56.287 -0.291 0.000 0.933 50 K CB 0.013 32.227 32.500 -0.477 0.000 0.714 50 K HN 0.239 nan 8.250 nan 0.000 0.438 51 Y N 2.141 122.426 120.300 -0.025 0.000 2.620 51 Y HA -0.017 4.533 4.550 -0.000 0.000 0.330 51 Y C 0.183 176.075 175.900 -0.013 0.000 1.186 51 Y CA -0.011 58.077 58.100 -0.021 0.000 1.467 51 Y CB 0.605 39.050 38.460 -0.025 0.000 1.262 51 Y HN -0.027 nan 8.280 nan 0.000 0.550 52 K N 2.782 123.278 120.400 0.161 0.000 2.328 52 K HA 0.344 4.664 4.320 -0.000 0.000 0.246 52 K C -1.199 175.441 176.600 0.066 0.000 0.955 52 K CA -1.385 54.953 56.287 0.084 0.000 0.817 52 K CB 1.944 34.475 32.500 0.051 0.000 1.208 52 K HN 0.369 nan 8.250 nan 0.000 0.432 53 L N 1.639 122.889 121.223 0.044 0.000 2.615 53 L HA 0.031 4.371 4.340 -0.000 0.000 0.284 53 L C 0.980 177.864 176.870 0.023 0.000 1.237 53 L CA 2.086 56.942 54.840 0.027 0.000 0.905 53 L CB -0.476 41.599 42.059 0.026 0.000 1.149 53 L HN 0.958 nan 8.230 nan 0.000 0.499 54 G N 2.495 111.302 108.800 0.011 0.000 2.132 54 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.234 54 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.234 54 G C -0.080 174.825 174.900 0.008 0.000 0.989 54 G CA 0.133 45.239 45.100 0.011 0.000 0.676 54 G HN 0.689 nan 8.290 nan 0.000 0.522 55 D N 0.022 120.425 120.400 0.005 0.000 2.192 55 D HA 0.546 5.186 4.640 -0.000 0.000 0.246 55 D C 0.414 176.688 176.300 -0.043 0.000 1.042 55 D CA -0.272 53.729 54.000 0.001 0.000 0.847 55 D CB 2.088 42.914 40.800 0.043 0.000 1.186 55 D HN 0.099 nan 8.370 nan 0.000 0.461 56 V N 2.299 122.186 119.914 -0.045 0.000 2.465 56 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 56 V C 0.501 176.524 176.094 -0.118 0.000 1.045 56 V CA -0.578 61.679 62.300 -0.073 0.000 0.938 56 V CB 1.298 33.092 31.823 -0.049 0.000 0.986 56 V HN 0.415 nan 8.190 nan 0.000 0.467 57 V N 1.633 121.445 119.914 -0.171 0.000 3.078 57 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 57 V C -0.672 175.294 176.094 -0.214 0.000 1.138 57 V CA -0.929 61.221 62.300 -0.250 0.000 1.007 57 V CB 2.240 33.794 31.823 -0.449 0.000 1.045 57 V HN 0.817 nan 8.190 nan 0.000 0.432 58 E N 2.823 122.900 120.200 -0.205 0.000 2.174 58 E HA 0.518 4.868 4.350 -0.000 0.000 0.282 58 E C -1.060 175.410 176.600 -0.217 0.000 0.992 58 E CA -0.712 55.581 56.400 -0.177 0.000 0.803 58 E CB 1.735 31.365 29.700 -0.117 0.000 1.090 58 E HN 0.518 nan 8.360 nan 0.000 0.396 59 I N 3.527 123.926 120.570 -0.285 0.000 2.498 59 I HA 0.382 4.552 4.170 -0.000 0.000 0.301 59 I C -0.015 175.908 176.117 -0.323 0.000 0.984 59 I CA -0.860 60.201 61.300 -0.397 0.000 1.204 59 I CB 1.175 38.732 38.000 -0.738 0.000 1.362 59 I HN 0.508 nan 8.210 nan 0.000 0.471 60 I N 4.244 124.727 120.570 -0.146 0.000 2.656 60 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 60 I C -0.097 176.284 176.117 0.440 0.000 1.144 60 I CA -0.576 60.771 61.300 0.078 0.000 1.038 60 I CB 1.981 40.006 38.000 0.043 0.000 1.244 60 I HN 0.678 nan 8.210 nan 0.000 0.420 61 E N 4.555 125.029 120.200 0.455 0.000 2.498 61 E HA 0.151 4.501 4.350 -0.000 0.000 0.252 61 E C -0.888 175.736 176.600 0.040 0.000 1.025 61 E CA 0.404 56.901 56.400 0.161 0.000 0.938 61 E CB 0.612 30.323 29.700 0.018 0.000 0.947 61 E HN 0.565 nan 8.360 nan 0.000 0.478 62 S N 3.292 118.964 115.700 -0.047 0.000 2.751 62 S HA 0.373 4.843 4.470 -0.000 0.000 0.310 62 S C -0.561 174.003 174.600 -0.061 0.000 1.128 62 S CA -0.897 57.298 58.200 -0.008 0.000 0.931 62 S CB 1.344 64.587 63.200 0.072 0.000 1.177 62 S HN 0.596 nan 8.310 nan 0.000 0.530 63 R N 1.462 121.948 120.500 -0.023 0.000 2.522 63 R HA 0.136 4.476 4.340 -0.000 0.000 0.284 63 R C -2.621 173.652 176.300 -0.046 0.000 1.032 63 R CA -1.025 55.055 56.100 -0.033 0.000 1.049 63 R CB -0.304 29.988 30.300 -0.013 0.000 0.956 63 R HN 0.225 nan 8.270 nan 0.000 0.422 64 P HA -0.116 nan 4.420 nan 0.000 0.264 64 P C -0.162 177.104 177.300 -0.058 0.000 1.173 64 P CA 0.633 63.693 63.100 -0.067 0.000 0.761 64 P CB 0.475 32.140 31.700 -0.059 0.000 0.794 65 I N -0.117 120.412 120.570 -0.068 0.000 3.664 65 I HA 0.049 4.219 4.170 -0.000 0.000 0.251 65 I C 0.941 177.009 176.117 -0.082 0.000 1.134 65 I CA 0.315 61.560 61.300 -0.092 0.000 1.520 65 I CB 0.034 37.943 38.000 -0.152 0.000 1.638 65 I HN 0.358 nan 8.210 nan 0.000 0.431 66 S N 0.606 116.264 115.700 -0.071 0.000 2.759 66 S HA 0.400 4.870 4.470 -0.000 0.000 0.310 66 S C -0.347 174.235 174.600 -0.031 0.000 1.123 66 S CA -0.727 57.443 58.200 -0.049 0.000 0.959 66 S CB 1.691 64.864 63.200 -0.045 0.000 1.172 66 S HN 0.133 nan 8.310 nan 0.000 0.539 67 K N 1.106 121.493 120.400 -0.021 0.000 2.382 67 K HA 0.087 4.407 4.320 -0.000 0.000 0.286 67 K C 0.312 176.908 176.600 -0.007 0.000 1.062 67 K CA 0.158 56.436 56.287 -0.015 0.000 1.000 67 K CB -0.143 32.350 32.500 -0.011 0.000 0.954 67 K HN 0.760 nan 8.250 nan 0.000 0.470 68 R N 3.305 123.802 120.500 -0.006 0.000 3.281 68 R HA -0.129 4.211 4.340 -0.000 0.000 0.271 68 R C -1.408 174.912 176.300 0.034 0.000 1.099 68 R CA 0.992 57.100 56.100 0.013 0.000 0.732 68 R CB -1.130 29.180 30.300 0.015 0.000 1.269 68 R HN 0.755 nan 8.270 nan 0.000 0.412 69 K N 1.122 121.532 120.400 0.017 0.000 3.098 69 K HA 0.220 4.540 4.320 -0.000 0.000 0.204 69 K C -0.588 176.013 176.600 0.001 0.000 1.210 69 K CA -0.582 55.730 56.287 0.041 0.000 0.899 69 K CB 0.472 32.980 32.500 0.013 0.000 1.176 69 K HN 0.134 nan 8.250 nan 0.000 0.585 70 R N 1.061 121.536 120.500 -0.042 0.000 2.696 70 R HA 0.332 4.672 4.340 -0.000 0.000 0.355 70 R C -1.236 174.900 176.300 -0.275 0.000 1.138 70 R CA -0.019 55.979 56.100 -0.169 0.000 1.059 70 R CB 0.035 30.177 30.300 -0.263 0.000 1.380 70 R HN 0.135 nan 8.270 nan 0.000 0.578 71 F N -0.725 119.246 119.950 0.034 0.000 2.578 71 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 71 F C 0.320 176.163 175.800 0.072 0.000 1.094 71 F CA -1.027 56.986 58.000 0.022 0.000 0.923 71 F CB 1.658 40.650 39.000 -0.013 0.000 1.230 71 F HN -0.232 nan 8.300 nan 0.000 0.450 72 R N 1.127 121.807 120.500 0.301 0.000 2.787 72 R HA 0.792 5.132 4.340 -0.000 0.000 0.271 72 R C -1.361 175.000 176.300 0.103 0.000 0.993 72 R CA -1.211 55.012 56.100 0.205 0.000 0.993 72 R CB 2.238 32.635 30.300 0.163 0.000 1.155 72 R HN 0.338 nan 8.270 nan 0.000 0.486 73 V N 3.166 123.117 119.914 0.062 0.000 2.546 73 V HA 0.090 4.210 4.120 -0.000 0.000 0.284 73 V C 1.341 177.437 176.094 0.004 0.000 1.050 73 V CA -0.078 62.194 62.300 -0.047 0.000 0.981 73 V CB 1.386 33.117 31.823 -0.154 0.000 0.990 73 V HN 0.710 nan 8.190 nan 0.000 0.474 74 L N 4.127 125.314 121.223 -0.061 0.000 1.995 74 L HA 0.207 4.547 4.340 -0.000 0.000 0.206 74 L C 1.121 178.016 176.870 0.041 0.000 1.098 74 L CA 1.079 55.914 54.840 -0.009 0.000 0.762 74 L CB 0.213 42.248 42.059 -0.040 0.000 0.900 74 L HN 0.851 nan 8.230 nan 0.000 0.441 75 R N -1.028 119.470 120.500 -0.005 0.000 2.774 75 R HA 0.443 4.783 4.340 -0.000 0.000 0.272 75 R C -1.293 175.003 176.300 -0.007 0.000 1.000 75 R CA -0.789 55.351 56.100 0.066 0.000 0.906 75 R CB 1.274 31.598 30.300 0.040 0.000 1.227 75 R HN 0.101 nan 8.270 nan 0.000 0.468 76 L N 2.832 124.121 121.223 0.110 0.000 2.319 76 L HA 0.252 4.591 4.340 -0.000 0.000 0.280 76 L C 0.109 176.988 176.870 0.015 0.000 1.099 76 L CA -0.394 54.484 54.840 0.063 0.000 0.828 76 L CB 1.451 43.642 42.059 0.221 0.000 1.150 76 L HN 0.739 nan 8.230 nan 0.000 0.442 77 V N 2.877 122.775 119.914 -0.028 0.000 2.398 77 V HA 0.110 4.230 4.120 -0.000 0.000 0.236 77 V C 0.543 176.633 176.094 -0.006 0.000 1.054 77 V CA 0.602 62.890 62.300 -0.021 0.000 1.060 77 V CB -0.451 31.349 31.823 -0.039 0.000 0.707 77 V HN 0.871 nan 8.190 nan 0.000 0.480 78 E N 1.168 121.363 120.200 -0.009 0.000 2.244 78 E HA 0.419 4.769 4.350 -0.000 0.000 0.260 78 E C -0.754 175.849 176.600 0.006 0.000 0.884 78 E CA -0.319 56.081 56.400 -0.000 0.000 0.777 78 E CB 1.851 31.549 29.700 -0.004 0.000 1.197 78 E HN 0.493 nan 8.360 nan 0.000 0.416 79 S N 2.524 118.234 115.700 0.016 0.000 2.646 79 S HA 0.683 5.153 4.470 -0.000 0.000 0.276 79 S C 0.665 175.276 174.600 0.017 0.000 1.222 79 S CA -0.076 58.138 58.200 0.024 0.000 1.014 79 S CB 1.368 64.588 63.200 0.034 0.000 0.991 79 S HN 1.077 nan 8.310 nan 0.000 0.533 80 G N 1.312 110.124 108.800 0.019 0.000 2.402 80 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.241 80 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.241 80 G C -0.086 174.822 174.900 0.013 0.000 0.871 80 G CA 0.082 45.192 45.100 0.016 0.000 1.232 80 G HN 1.473 nan 8.290 nan 0.000 0.369 81 R N 1.656 122.164 120.500 0.013 0.000 2.584 81 R HA 0.308 4.648 4.340 -0.000 0.000 0.218 81 R C 1.414 177.723 176.300 0.015 0.000 1.396 81 R CA -0.573 55.534 56.100 0.012 0.000 1.436 81 R CB -0.446 29.859 30.300 0.008 0.000 1.468 81 R HN 0.194 nan 8.270 nan 0.000 0.776 82 M N 0.634 120.245 119.600 0.018 0.000 2.146 82 M HA -0.198 4.282 4.480 -0.000 0.000 0.256 82 M C 0.657 176.974 176.300 0.028 0.000 1.075 82 M CA 1.750 57.065 55.300 0.024 0.000 1.082 82 M CB -0.908 31.707 32.600 0.024 0.000 1.355 82 M HN 0.416 nan 8.290 nan 0.000 0.402 83 D N 0.821 121.234 120.400 0.022 0.000 2.347 83 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 83 D C 2.154 178.472 176.300 0.030 0.000 1.020 83 D CA 1.654 55.667 54.000 0.022 0.000 0.875 83 D CB -0.803 40.007 40.800 0.017 0.000 0.928 83 D HN 0.426 nan 8.370 nan 0.000 0.454 84 L N 0.398 121.640 121.223 0.031 0.000 2.072 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 84 L C 2.741 179.653 176.870 0.070 0.000 1.079 84 L CA 0.521 55.386 54.840 0.043 0.000 0.752 84 L CB -0.585 41.492 42.059 0.030 0.000 0.906 84 L HN -0.045 nan 8.230 nan 0.000 0.436 85 V N -0.223 119.730 119.914 0.064 0.000 2.233 85 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 85 V C 2.556 178.729 176.094 0.133 0.000 1.050 85 V CA 1.754 64.113 62.300 0.100 0.000 1.010 85 V CB -0.633 31.231 31.823 0.068 0.000 0.637 85 V HN 0.422 nan 8.190 nan 0.000 0.444 86 E N 0.504 120.751 120.200 0.079 0.000 2.113 86 E HA -0.322 4.028 4.350 -0.000 0.000 0.210 86 E C 2.192 178.821 176.600 0.048 0.000 1.040 86 E CA 2.039 58.472 56.400 0.055 0.000 0.847 86 E CB -0.389 29.331 29.700 0.032 0.000 0.755 86 E HN 0.640 nan 8.360 nan 0.000 0.459 87 K N -0.147 120.285 120.400 0.054 0.000 1.978 87 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 87 K C 2.267 178.886 176.600 0.031 0.000 1.049 87 K CA 1.678 57.985 56.287 0.035 0.000 0.939 87 K CB -0.611 31.917 32.500 0.046 0.000 0.721 87 K HN 0.144 nan 8.250 nan 0.000 0.441 88 Y N 2.105 122.406 120.300 0.002 0.000 2.139 88 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 88 Y C 1.849 177.755 175.900 0.011 0.000 1.179 88 Y CA 1.499 59.606 58.100 0.012 0.000 1.161 88 Y CB -0.304 38.169 38.460 0.021 0.000 0.970 88 Y HN 0.012 nan 8.280 nan 0.000 0.511 89 L N -0.467 120.755 121.223 -0.002 0.000 2.005 89 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 89 L C 2.484 179.272 176.870 -0.136 0.000 1.072 89 L CA 1.650 56.453 54.840 -0.062 0.000 0.744 89 L CB -0.629 41.465 42.059 0.058 0.000 0.895 89 L HN 0.268 nan 8.230 nan 0.000 0.433 90 I N -0.435 120.076 120.570 -0.097 0.000 2.264 90 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 90 I C 2.820 178.824 176.117 -0.187 0.000 1.111 90 I CA 1.186 62.420 61.300 -0.109 0.000 1.382 90 I CB -0.446 37.508 38.000 -0.077 0.000 1.060 90 I HN 0.308 nan 8.210 nan 0.000 0.418 91 R N 1.244 121.597 120.500 -0.245 0.000 2.073 91 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 91 R C 2.544 178.541 176.300 -0.506 0.000 1.134 91 R CA 1.489 57.369 56.100 -0.366 0.000 0.952 91 R CB -0.211 29.899 30.300 -0.317 0.000 0.850 91 R HN 0.201 nan 8.270 nan 0.000 0.433 92 R N 0.371 120.634 120.500 -0.395 0.000 2.080 92 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 92 R C 2.476 178.730 176.300 -0.077 0.000 1.137 92 R CA 2.260 58.264 56.100 -0.160 0.000 0.943 92 R CB -0.321 29.832 30.300 -0.246 0.000 0.846 92 R HN 0.399 nan 8.270 nan 0.000 0.431 93 Q N 0.197 119.930 119.800 -0.113 0.000 2.077 93 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 93 Q C 1.754 177.705 176.000 -0.081 0.000 0.989 93 Q CA 1.948 57.713 55.803 -0.063 0.000 0.853 93 Q CB -0.118 28.583 28.738 -0.061 0.000 0.907 93 Q HN 0.285 nan 8.270 nan 0.000 0.418 94 N N -0.371 118.221 118.700 -0.180 0.000 2.192 94 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 94 N C 1.314 176.736 175.510 -0.145 0.000 1.013 94 N CA 1.301 54.235 53.050 -0.193 0.000 0.863 94 N CB -0.425 37.885 38.487 -0.295 0.000 0.990 94 N HN 0.443 nan 8.380 nan 0.000 0.430 95 Y N 0.981 121.249 120.300 -0.054 0.000 2.193 95 Y HA -0.264 4.286 4.550 -0.000 0.000 0.285 95 Y C 2.617 178.500 175.900 -0.030 0.000 1.166 95 Y CA 1.118 59.193 58.100 -0.042 0.000 1.181 95 Y CB -0.133 38.297 38.460 -0.050 0.000 0.976 95 Y HN 0.209 nan 8.280 nan 0.000 0.520 96 Q N 0.547 120.414 119.800 0.112 0.000 2.152 96 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 96 Q C 1.647 177.673 176.000 0.044 0.000 0.985 96 Q CA 1.412 57.253 55.803 0.063 0.000 0.863 96 Q CB -0.101 28.657 28.738 0.033 0.000 0.904 96 Q HN 0.524 nan 8.270 nan 0.000 0.422 97 S N -0.125 115.592 115.700 0.030 0.000 2.463 97 S HA -0.008 4.462 4.470 -0.000 0.000 0.241 97 S C 0.656 175.276 174.600 0.033 0.000 1.299 97 S CA 0.054 58.265 58.200 0.018 0.000 0.979 97 S CB -0.244 62.953 63.200 -0.004 0.000 0.950 97 S HN 0.556 nan 8.310 nan 0.000 0.516 98 L N -0.855 120.382 121.223 0.023 0.000 3.941 98 L HA -0.134 4.206 4.340 -0.000 0.000 0.455 98 L C 0.158 177.047 176.870 0.032 0.000 1.179 98 L CA 0.754 55.611 54.840 0.029 0.000 0.782 98 L CB -3.227 38.854 42.059 0.037 0.000 1.679 98 L HN 0.893 nan 8.230 nan 0.000 0.871 99 S N -2.313 113.401 115.700 0.023 0.000 2.911 99 S HA 0.911 5.381 4.470 -0.000 0.000 0.319 99 S C 0.237 174.845 174.600 0.012 0.000 1.154 99 S CA -0.733 57.478 58.200 0.019 0.000 0.857 99 S CB 1.542 64.754 63.200 0.021 0.000 1.279 99 S HN 0.171 nan 8.310 nan 0.000 0.593 100 K N 0.268 120.674 120.400 0.010 0.000 2.832 100 K HA 0.407 4.727 4.320 -0.000 0.000 0.211 100 K C 0.192 176.795 176.600 0.006 0.000 1.112 100 K CA -0.245 56.047 56.287 0.007 0.000 1.108 100 K CB 0.333 32.836 32.500 0.005 0.000 0.899 100 K HN 0.460 nan 8.250 nan 0.000 0.464 101 R N 0.000 120.504 120.500 0.007 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 101 R CA 0.000 56.103 56.100 0.006 0.000 0.921 101 R CB 0.000 30.304 30.300 0.007 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535