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 2f8i_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND XXXXRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.994 174.990 0.007 0.000 1.270 10 C CA 0.000 59.029 59.018 0.019 0.000 1.963 10 C CB 0.000 27.771 27.740 0.052 0.000 2.134 11 P HA 0.094 nan 4.420 nan 0.000 0.231 11 P C -0.045 177.179 177.300 -0.127 0.000 1.168 11 P CA 0.565 63.679 63.100 0.024 0.000 0.779 11 P CB 0.607 32.379 31.700 0.119 0.000 0.844 12 L N -0.133 120.926 121.223 -0.273 0.000 2.476 12 L HA 0.594 4.936 4.340 0.004 0.000 0.269 12 L C -1.059 175.682 176.870 -0.216 0.000 0.965 12 L CA -0.647 53.997 54.840 -0.327 0.000 0.845 12 L CB 2.094 43.754 42.059 -0.665 0.000 1.259 12 L HN -0.222 nan 8.230 nan 0.000 0.403 13 M N 5.116 124.604 119.600 -0.186 0.000 2.518 13 M HA 0.680 5.162 4.480 0.004 0.000 0.300 13 M C -1.961 174.210 176.300 -0.216 0.000 1.175 13 M CA -0.633 54.510 55.300 -0.263 0.000 0.890 13 M CB 2.364 34.758 32.600 -0.342 0.000 1.710 13 M HN 0.368 nan 8.290 nan 0.000 0.453 14 V N 3.588 123.359 119.914 -0.238 0.000 2.588 14 V HA 0.562 4.685 4.120 0.004 0.000 0.304 14 V C -0.778 175.211 176.094 -0.175 0.000 1.042 14 V CA -0.810 61.389 62.300 -0.168 0.000 0.877 14 V CB 2.156 33.900 31.823 -0.133 0.000 0.996 14 V HN 0.855 nan 8.190 nan 0.000 0.425 15 K N 3.099 123.419 120.400 -0.132 0.000 2.397 15 K HA 0.825 5.147 4.320 0.004 0.000 0.253 15 K C -1.805 174.735 176.600 -0.100 0.000 0.932 15 K CA -0.484 55.736 56.287 -0.111 0.000 0.795 15 K CB 2.198 34.646 32.500 -0.087 0.000 1.159 15 K HN 0.487 nan 8.250 nan 0.000 0.424 16 V N 5.484 125.330 119.914 -0.114 0.000 2.531 16 V HA 0.488 4.610 4.120 0.004 0.000 0.301 16 V C -0.603 175.407 176.094 -0.140 0.000 1.034 16 V CA -0.886 61.329 62.300 -0.142 0.000 0.865 16 V CB 1.463 33.157 31.823 -0.215 0.000 0.995 16 V HN 0.689 nan 8.190 nan 0.000 0.424 17 L N 2.988 124.149 121.223 -0.103 0.000 2.341 17 L HA 0.677 5.020 4.340 0.004 0.000 0.267 17 L C -0.813 176.028 176.870 -0.048 0.000 1.009 17 L CA -0.612 54.190 54.840 -0.062 0.000 0.819 17 L CB 2.306 44.359 42.059 -0.009 0.000 1.323 17 L HN 0.573 nan 8.230 nan 0.000 0.425 18 D N 0.897 121.300 120.400 0.005 0.000 2.349 18 D HA 0.388 5.030 4.640 0.004 0.000 0.232 18 D C 0.276 176.689 176.300 0.188 0.000 1.071 18 D CA -0.359 53.712 54.000 0.118 0.000 0.832 18 D CB 2.261 43.145 40.800 0.140 0.000 1.086 18 D HN 0.599 nan 8.370 nan 0.000 0.504 19 A N 3.303 126.277 122.820 0.257 0.000 2.169 19 A HA 0.063 4.386 4.320 0.004 0.000 0.212 19 A C 1.849 179.550 177.584 0.194 0.000 1.153 19 A CA 0.393 52.545 52.037 0.193 0.000 0.756 19 A CB 0.165 19.272 19.000 0.179 0.000 0.813 19 A HN 0.475 nan 8.150 nan 0.000 0.471 20 V N -0.265 119.819 119.914 0.283 0.000 2.379 20 V HA -0.086 4.036 4.120 0.004 0.000 0.243 20 V C 2.321 178.524 176.094 0.183 0.000 1.035 20 V CA 1.702 64.141 62.300 0.232 0.000 1.035 20 V CB -0.532 31.475 31.823 0.307 0.000 0.673 20 V HN 0.515 nan 8.190 nan 0.000 0.457 21 R N -0.020 120.603 120.500 0.205 0.000 2.312 21 R HA 0.295 4.638 4.340 0.004 0.000 0.205 21 R C 1.318 177.683 176.300 0.107 0.000 0.904 21 R CA 0.644 56.830 56.100 0.144 0.000 1.052 21 R CB 0.441 30.831 30.300 0.150 0.000 1.014 21 R HN 0.531 nan 8.270 nan 0.000 0.503 22 G N 2.274 111.140 108.800 0.109 0.000 2.298 22 G HA2 -0.276 3.686 3.960 0.004 0.000 0.287 22 G HA3 -0.276 3.686 3.960 0.004 0.000 0.287 22 G C -0.154 174.784 174.900 0.062 0.000 1.075 22 G CA 0.527 45.673 45.100 0.077 0.000 0.960 22 G HN 0.446 nan 8.290 nan 0.000 0.502 23 S N -1.572 114.167 115.700 0.066 0.000 2.607 23 S HA 0.889 5.361 4.470 0.004 0.000 0.273 23 S C -3.084 171.532 174.600 0.027 0.000 1.148 23 S CA -1.507 56.722 58.200 0.048 0.000 0.833 23 S CB 3.001 66.238 63.200 0.061 0.000 1.130 23 S HN 0.112 nan 8.310 nan 0.000 0.470 24 P HA 0.338 nan 4.420 nan 0.000 0.269 24 P C -0.950 176.321 177.300 -0.048 0.000 1.209 24 P CA -0.082 63.002 63.100 -0.026 0.000 0.776 24 P CB 0.208 31.897 31.700 -0.017 0.000 0.876 25 A N 4.041 126.767 122.820 -0.157 0.000 2.316 25 A HA 0.446 4.769 4.320 0.004 0.000 0.311 25 A C 0.104 177.572 177.584 -0.194 0.000 1.339 25 A CA -0.513 51.328 52.037 -0.327 0.000 0.960 25 A CB -0.744 17.768 19.000 -0.813 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 1.920 122.485 120.570 -0.008 0.000 2.488 26 I HA 0.244 4.416 4.170 0.004 0.000 0.299 26 I C 1.244 177.381 176.117 0.034 0.000 0.984 26 I CA -0.429 60.875 61.300 0.006 0.000 1.250 26 I CB 1.104 39.120 38.000 0.028 0.000 1.389 26 I HN 0.930 nan 8.210 nan 0.000 0.488 27 N N 2.355 121.053 118.700 -0.003 0.000 2.776 27 N HA -0.152 4.590 4.740 0.004 0.000 0.250 27 N C -0.857 174.657 175.510 0.007 0.000 1.112 27 N CA -0.162 52.891 53.050 0.004 0.000 0.733 27 N CB -0.201 38.298 38.487 0.020 0.000 1.097 27 N HN 0.308 nan 8.380 nan 0.000 0.558 28 V N 1.424 121.313 119.914 -0.040 0.000 2.461 28 V HA 0.532 4.654 4.120 0.004 0.000 0.275 28 V C 0.997 177.056 176.094 -0.059 0.000 1.047 28 V CA -0.019 62.243 62.300 -0.063 0.000 0.955 28 V CB 1.246 32.950 31.823 -0.198 0.000 0.988 28 V HN 0.347 nan 8.190 nan 0.000 0.471 29 A N 5.394 128.202 122.820 -0.020 0.000 2.440 29 A HA 0.616 4.938 4.320 0.004 0.000 0.251 29 A C -0.365 177.205 177.584 -0.023 0.000 1.089 29 A CA -0.179 51.845 52.037 -0.021 0.000 0.779 29 A CB 0.447 19.490 19.000 0.073 0.000 1.022 29 A HN 0.722 nan 8.150 nan 0.000 0.492 30 V N 3.855 123.698 119.914 -0.119 0.000 2.577 30 V HA 0.365 4.488 4.120 0.004 0.000 0.303 30 V C -1.023 174.914 176.094 -0.262 0.000 1.042 30 V CA -0.499 61.737 62.300 -0.107 0.000 0.872 30 V CB 1.608 33.357 31.823 -0.125 0.000 0.998 30 V HN 1.000 nan 8.190 nan 0.000 0.423 31 H N 2.104 121.084 119.070 -0.150 0.000 2.489 31 H HA 0.744 5.302 4.556 0.004 0.000 0.343 31 H C -0.602 174.468 175.328 -0.429 0.000 1.086 31 H CA -0.506 55.349 56.048 -0.322 0.000 1.198 31 H CB 2.089 31.654 29.762 -0.328 0.000 1.490 31 H HN 0.447 nan 8.280 nan 0.000 0.504 32 V N 4.473 124.139 119.914 -0.413 0.000 2.513 32 V HA 0.434 4.557 4.120 0.004 0.000 0.299 32 V C -0.719 175.153 176.094 -0.370 0.000 1.035 32 V CA -0.673 61.510 62.300 -0.195 0.000 0.889 32 V CB 0.777 32.672 31.823 0.120 0.000 0.988 32 V HN 0.548 nan 8.190 nan 0.000 0.440 33 F N 2.525 122.577 119.950 0.171 0.000 2.593 33 F HA 0.724 5.253 4.527 0.004 0.000 0.320 33 F C 0.125 176.021 175.800 0.160 0.000 1.060 33 F CA -0.830 57.291 58.000 0.201 0.000 0.940 33 F CB 1.992 41.061 39.000 0.115 0.000 1.268 33 F HN 0.282 nan 8.300 nan 0.000 0.475 34 R N 1.359 122.040 120.500 0.301 0.000 2.637 34 R HA 0.392 4.734 4.340 0.004 0.000 0.291 34 R C -0.936 175.379 176.300 0.025 0.000 0.963 34 R CA -0.965 55.049 56.100 -0.142 0.000 0.901 34 R CB 1.744 31.747 30.300 -0.494 0.000 1.160 34 R HN 0.681 nan 8.270 nan 0.000 0.457 35 K N 2.151 122.420 120.400 -0.218 0.000 2.339 35 K HA 0.242 4.565 4.320 0.004 0.000 0.286 35 K C -0.598 175.807 176.600 -0.324 0.000 1.050 35 K CA -0.086 55.912 56.287 -0.481 0.000 0.956 35 K CB 1.085 33.193 32.500 -0.653 0.000 0.990 35 K HN 0.643 nan 8.250 nan 0.000 0.475 36 A N 2.991 125.649 122.820 -0.271 0.000 2.257 36 A HA 0.442 4.765 4.320 0.004 0.000 0.289 36 A C 0.901 178.372 177.584 -0.189 0.000 1.095 36 A CA 0.152 52.082 52.037 -0.178 0.000 0.836 36 A CB 0.664 19.597 19.000 -0.111 0.000 1.111 36 A HN 0.883 nan 8.150 nan 0.000 0.497 37 A N -0.143 122.597 122.820 -0.134 0.000 2.259 37 A HA -0.021 4.302 4.320 0.004 0.000 0.212 37 A C 0.943 178.456 177.584 -0.119 0.000 1.178 37 A CA 1.702 53.668 52.037 -0.118 0.000 0.734 37 A CB -0.548 18.402 19.000 -0.083 0.000 0.774 37 A HN 0.792 nan 8.150 nan 0.000 0.481 38 D N -3.059 117.260 120.400 -0.136 0.000 2.469 38 D HA 0.153 4.795 4.640 0.004 0.000 0.215 38 D C -0.073 176.129 176.300 -0.163 0.000 1.154 38 D CA 0.466 54.391 54.000 -0.124 0.000 0.832 38 D CB -0.125 40.618 40.800 -0.095 0.000 1.008 38 D HN 0.146 nan 8.370 nan 0.000 0.506 39 D N -0.349 119.913 120.400 -0.231 0.000 2.911 39 D HA -0.147 4.495 4.640 0.004 0.000 0.199 39 D C -0.088 175.950 176.300 -0.436 0.000 1.041 39 D CA 1.694 55.508 54.000 -0.311 0.000 1.013 39 D CB -1.442 39.229 40.800 -0.214 0.000 1.093 39 D HN 0.559 nan 8.370 nan 0.000 0.431 40 T N -3.218 111.113 114.554 -0.371 0.000 2.927 40 T HA 0.575 4.927 4.350 0.004 0.000 0.281 40 T C -0.033 174.405 174.700 -0.437 0.000 0.998 40 T CA -0.681 61.206 62.100 -0.356 0.000 1.019 40 T CB 1.036 69.814 68.868 -0.150 0.000 1.061 40 T HN 0.198 nan 8.240 nan 0.000 0.518 41 W N 1.535 122.770 121.300 -0.107 0.000 2.335 41 W HA 0.418 5.082 4.660 0.006 0.000 0.307 41 W C 0.405 176.925 176.519 0.001 0.000 1.117 41 W CA -0.776 56.507 57.345 -0.104 0.000 1.228 41 W CB 0.759 30.037 29.460 -0.304 0.000 1.240 41 W HN 0.834 nan 8.180 nan 0.000 0.468 42 E N 3.931 124.336 120.200 0.342 0.000 2.175 42 E HA 0.490 4.842 4.350 0.004 0.000 0.278 42 E C -2.548 174.357 176.600 0.509 0.000 0.969 42 E CA -2.548 54.048 56.400 0.327 0.000 0.796 42 E CB 1.420 31.230 29.700 0.184 0.000 1.104 42 E HN 0.036 nan 8.360 nan 0.000 0.395 43 P HA -0.083 nan 4.420 nan 0.000 0.265 43 P C -1.173 176.284 177.300 0.262 0.000 1.187 43 P CA 0.252 63.544 63.100 0.321 0.000 0.766 43 P CB 0.222 32.053 31.700 0.218 0.000 0.820 44 F N 2.703 122.637 119.950 -0.027 0.000 2.577 44 F HA 0.592 5.121 4.527 0.003 0.000 0.282 44 F C -0.241 175.541 175.800 -0.028 0.000 0.957 44 F CA 0.564 58.583 58.000 0.030 0.000 1.168 44 F CB 0.412 39.493 39.000 0.135 0.000 0.958 44 F HN 0.387 nan 8.300 nan 0.000 0.702 45 A N -0.011 122.725 122.820 -0.141 0.000 2.599 45 A HA 0.652 4.975 4.320 0.004 0.000 0.294 45 A C -1.108 176.333 177.584 -0.240 0.000 1.055 45 A CA 0.117 52.006 52.037 -0.247 0.000 0.683 45 A CB 0.598 19.433 19.000 -0.275 0.000 1.278 45 A HN 0.642 nan 8.150 nan 0.000 0.412 46 S N -0.312 115.229 115.700 -0.265 0.000 2.588 46 S HA 0.982 5.454 4.470 0.004 0.000 0.269 46 S C -0.217 174.212 174.600 -0.285 0.000 1.157 46 S CA -0.002 57.978 58.200 -0.367 0.000 0.824 46 S CB 1.154 63.980 63.200 -0.623 0.000 1.126 46 S HN 2.689 nan 8.310 nan 0.000 0.464 47 G N 0.384 109.005 108.800 -0.298 0.000 2.430 47 G HA2 0.557 4.520 3.960 0.004 0.000 0.300 47 G HA3 0.557 4.520 3.960 0.004 0.000 0.300 47 G C -2.323 172.475 174.900 -0.171 0.000 1.330 47 G CA -0.838 44.146 45.100 -0.194 0.000 0.813 47 G HN 0.610 nan 8.290 nan 0.000 0.487 48 K N 1.082 121.415 120.400 -0.112 0.000 2.270 48 K HA 0.575 4.898 4.320 0.004 0.000 0.255 48 K C 0.339 176.895 176.600 -0.073 0.000 0.936 48 K CA -0.461 55.776 56.287 -0.084 0.000 0.809 48 K CB 1.724 34.191 32.500 -0.056 0.000 1.131 48 K HN 0.903 nan 8.250 nan 0.000 0.427 49 T N -0.836 113.671 114.554 -0.078 0.000 2.932 49 T HA 0.061 4.413 4.350 0.004 0.000 0.312 49 T C 0.947 175.622 174.700 -0.042 0.000 1.071 49 T CA -0.469 61.589 62.100 -0.071 0.000 1.128 49 T CB 0.494 69.304 68.868 -0.098 0.000 0.984 49 T HN 0.544 nan 8.240 nan 0.000 0.549 50 S N 1.496 117.182 115.700 -0.023 0.000 2.652 50 S HA 0.208 4.680 4.470 0.004 0.000 0.267 50 S C 1.170 175.764 174.600 -0.010 0.000 1.201 50 S CA -0.806 57.389 58.200 -0.009 0.000 0.996 50 S CB 0.385 63.593 63.200 0.013 0.000 1.054 50 S HN 0.740 nan 8.310 nan 0.000 0.561 51 E N 0.651 120.848 120.200 -0.005 0.000 2.267 51 E HA -0.095 4.258 4.350 0.004 0.000 0.197 51 E C 1.720 178.319 176.600 -0.002 0.000 0.998 51 E CA 1.391 57.790 56.400 -0.002 0.000 0.830 51 E CB -0.348 29.351 29.700 -0.002 0.000 0.751 51 E HN 0.760 nan 8.360 nan 0.000 0.491 52 S N -1.466 114.234 115.700 0.001 0.000 2.572 52 S HA 0.303 4.776 4.470 0.004 0.000 0.228 52 S C 1.356 175.951 174.600 -0.009 0.000 0.963 52 S CA 0.385 58.587 58.200 0.003 0.000 0.939 52 S CB 0.591 63.800 63.200 0.015 0.000 0.804 52 S HN 0.221 nan 8.310 nan 0.000 0.480 53 G N 0.614 109.398 108.800 -0.026 0.000 2.153 53 G HA2 -0.245 3.718 3.960 0.004 0.000 0.252 53 G HA3 -0.245 3.718 3.960 0.004 0.000 0.252 53 G C -0.289 174.572 174.900 -0.066 0.000 0.994 53 G CA 0.325 45.389 45.100 -0.061 0.000 0.698 53 G HN 0.625 nan 8.290 nan 0.000 0.521 54 E N -1.159 119.022 120.200 -0.031 0.000 2.221 54 E HA 0.737 5.090 4.350 0.004 0.000 0.268 54 E C -0.788 175.783 176.600 -0.049 0.000 0.933 54 E CA -1.065 55.304 56.400 -0.052 0.000 0.809 54 E CB 2.164 31.896 29.700 0.053 0.000 1.190 54 E HN 0.212 nan 8.360 nan 0.000 0.406 55 L N 2.714 123.838 121.223 -0.165 0.000 2.446 55 L HA 0.331 4.673 4.340 0.004 0.000 0.268 55 L C -1.377 175.351 176.870 -0.238 0.000 0.975 55 L CA -0.177 54.587 54.840 -0.126 0.000 0.848 55 L CB 0.855 42.836 42.059 -0.130 0.000 1.225 55 L HN 0.597 nan 8.230 nan 0.000 0.410 56 H N 2.930 121.954 119.070 -0.077 0.000 2.754 56 H HA 0.574 5.131 4.556 0.002 0.000 0.352 56 H C 0.571 175.849 175.328 -0.084 0.000 1.213 56 H CA -0.285 55.717 56.048 -0.076 0.000 1.244 56 H CB 2.010 31.735 29.762 -0.061 0.000 1.843 56 H HN 0.764 nan 8.280 nan 0.000 0.587 57 G N 0.682 109.514 108.800 0.054 0.000 2.160 57 G HA2 -0.262 3.700 3.960 0.004 0.000 0.251 57 G HA3 -0.262 3.700 3.960 0.004 0.000 0.251 57 G C 0.930 175.788 174.900 -0.070 0.000 1.008 57 G CA 0.621 45.713 45.100 -0.013 0.000 0.724 57 G HN 0.495 nan 8.290 nan 0.000 0.514 58 L N -1.142 120.023 121.223 -0.097 0.000 2.109 58 L HA 0.229 4.572 4.340 0.004 0.000 0.207 58 L C 1.696 178.455 176.870 -0.185 0.000 1.086 58 L CA 1.937 56.692 54.840 -0.142 0.000 0.760 58 L CB 0.065 42.042 42.059 -0.137 0.000 0.910 58 L HN 0.474 nan 8.230 nan 0.000 0.437 59 T N -2.235 112.233 114.554 -0.144 0.000 2.731 59 T HA 0.400 4.752 4.350 0.004 0.000 0.300 59 T C -0.866 173.810 174.700 -0.039 0.000 1.283 59 T CA -0.318 61.711 62.100 -0.118 0.000 1.005 59 T CB 1.621 70.485 68.868 -0.007 0.000 1.420 59 T HN 0.138 nan 8.240 nan 0.000 0.503 60 T N -0.443 114.130 114.554 0.031 0.000 2.950 60 T HA 0.535 4.888 4.350 0.004 0.000 0.288 60 T C 0.993 175.780 174.700 0.144 0.000 1.035 60 T CA -0.707 61.430 62.100 0.062 0.000 1.028 60 T CB 1.566 70.463 68.868 0.048 0.000 1.109 60 T HN 0.667 nan 8.240 nan 0.000 0.514 61 E N 0.220 120.499 120.200 0.133 0.000 2.118 61 E HA -0.205 4.147 4.350 0.004 0.000 0.195 61 E C 1.712 178.420 176.600 0.180 0.000 0.992 61 E CA 1.193 57.699 56.400 0.177 0.000 0.804 61 E CB -0.064 29.712 29.700 0.127 0.000 0.741 61 E HN 0.733 nan 8.360 nan 0.000 0.458 62 E N 1.257 121.538 120.200 0.135 0.000 2.077 62 E HA -0.206 4.146 4.350 0.004 0.000 0.193 62 E C 1.796 178.493 176.600 0.161 0.000 0.989 62 E CA 1.281 57.752 56.400 0.120 0.000 0.800 62 E CB 0.008 29.758 29.700 0.084 0.000 0.746 62 E HN 0.280 nan 8.360 nan 0.000 0.452 63 E N -1.538 118.788 120.200 0.210 0.000 2.299 63 E HA -0.085 4.267 4.350 0.004 0.000 0.193 63 E C -0.023 176.874 176.600 0.495 0.000 0.998 63 E CA -0.088 56.491 56.400 0.299 0.000 0.851 63 E CB -0.014 29.825 29.700 0.233 0.000 0.795 63 E HN 0.170 nan 8.360 nan 0.000 0.492 64 F N 3.072 123.177 119.950 0.259 0.000 2.669 64 F HA 0.139 4.670 4.527 0.006 0.000 0.353 64 F C 0.091 175.956 175.800 0.108 0.000 1.192 64 F CA -1.037 57.077 58.000 0.190 0.000 1.317 64 F CB -0.371 38.681 39.000 0.086 0.000 1.652 64 F HN -0.225 nan 8.300 nan 0.000 0.608 65 V N -0.141 119.782 119.914 0.016 0.000 3.264 65 V HA 0.279 4.402 4.120 0.004 0.000 0.304 65 V C 0.522 176.504 176.094 -0.187 0.000 1.086 65 V CA -1.087 61.173 62.300 -0.067 0.000 1.090 65 V CB 0.500 32.327 31.823 0.007 0.000 1.112 65 V HN 0.407 nan 8.190 nan 0.000 0.472 66 E N 0.931 121.053 120.200 -0.131 0.000 2.442 66 E HA 0.484 4.836 4.350 0.004 0.000 0.262 66 E C 0.318 176.849 176.600 -0.116 0.000 1.004 66 E CA 0.917 57.245 56.400 -0.118 0.000 0.928 66 E CB 0.648 30.311 29.700 -0.063 0.000 0.937 66 E HN 1.181 nan 8.360 nan 0.000 0.446 67 G N 1.676 110.410 108.800 -0.110 0.000 2.315 67 G HA2 0.252 4.215 3.960 0.004 0.000 0.294 67 G HA3 0.252 4.215 3.960 0.004 0.000 0.294 67 G C -1.378 173.366 174.900 -0.260 0.000 1.300 67 G CA -1.048 43.899 45.100 -0.254 0.000 0.843 67 G HN 0.389 nan 8.290 nan 0.000 0.527 68 I N 0.779 121.130 120.570 -0.366 0.000 2.336 68 I HA 0.469 4.641 4.170 0.004 0.000 0.292 68 I C -0.808 175.078 176.117 -0.385 0.000 0.991 68 I CA -0.583 60.571 61.300 -0.244 0.000 1.227 68 I CB 1.158 39.094 38.000 -0.107 0.000 1.366 68 I HN 0.409 nan 8.210 nan 0.000 0.466 69 Y N 4.804 124.875 120.300 -0.381 0.000 2.524 69 Y HA 0.504 5.056 4.550 0.004 0.000 0.344 69 Y C -0.080 175.598 175.900 -0.370 0.000 1.012 69 Y CA -0.859 57.004 58.100 -0.395 0.000 1.068 69 Y CB 1.986 40.005 38.460 -0.735 0.000 1.249 69 Y HN 0.385 nan 8.280 nan 0.000 0.468 70 K N 1.725 122.063 120.400 -0.103 0.000 2.463 70 K HA 0.675 4.997 4.320 0.004 0.000 0.255 70 K C -2.073 174.543 176.600 0.027 0.000 0.942 70 K CA -0.582 55.566 56.287 -0.233 0.000 0.814 70 K CB 1.340 33.288 32.500 -0.920 0.000 1.122 70 K HN 0.521 nan 8.250 nan 0.000 0.425 71 V N 4.115 124.087 119.914 0.096 0.000 2.328 71 V HA 0.245 4.367 4.120 0.004 0.000 0.278 71 V C -0.406 175.710 176.094 0.038 0.000 1.021 71 V CA -0.631 61.729 62.300 0.101 0.000 0.838 71 V CB 1.109 33.025 31.823 0.154 0.000 0.999 71 V HN 0.814 nan 8.190 nan 0.000 0.447 72 E N 5.060 125.282 120.200 0.037 0.000 2.134 72 E HA 0.572 4.924 4.350 0.004 0.000 0.278 72 E C -1.129 175.463 176.600 -0.012 0.000 0.959 72 E CA -0.555 55.828 56.400 -0.029 0.000 0.783 72 E CB 1.231 30.907 29.700 -0.040 0.000 1.095 72 E HN 0.647 nan 8.360 nan 0.000 0.399 73 I N 3.768 124.312 120.570 -0.043 0.000 2.362 73 I HA 0.123 4.295 4.170 0.004 0.000 0.289 73 I C -0.228 175.888 176.117 -0.002 0.000 0.994 73 I CA -0.734 60.538 61.300 -0.046 0.000 1.158 73 I CB 1.473 39.406 38.000 -0.111 0.000 1.315 73 I HN 0.504 nan 8.210 nan 0.000 0.451 74 D N 4.826 125.243 120.400 0.028 0.000 2.600 74 D HA -0.010 4.632 4.640 0.004 0.000 0.226 74 D C 1.525 177.860 176.300 0.058 0.000 1.119 74 D CA -0.027 54.015 54.000 0.071 0.000 1.051 74 D CB 0.472 41.323 40.800 0.085 0.000 1.106 74 D HN 0.677 nan 8.370 nan 0.000 0.491 75 T N -0.432 114.161 114.554 0.065 0.000 2.867 75 T HA -0.179 4.173 4.350 0.004 0.000 0.268 75 T C 1.793 176.629 174.700 0.226 0.000 1.057 75 T CA 0.873 63.029 62.100 0.094 0.000 1.136 75 T CB -0.020 68.943 68.868 0.158 0.000 0.874 75 T HN 0.271 nan 8.240 nan 0.000 0.466 76 K N 1.047 121.576 120.400 0.215 0.000 2.026 76 K HA -0.069 4.253 4.320 0.004 0.000 0.208 76 K C 2.594 179.298 176.600 0.173 0.000 1.048 76 K CA 1.464 57.882 56.287 0.219 0.000 0.929 76 K CB -0.341 32.238 32.500 0.131 0.000 0.713 76 K HN 0.337 nan 8.250 nan 0.000 0.439 77 S N 0.118 115.888 115.700 0.118 0.000 2.383 77 S HA -0.192 4.281 4.470 0.004 0.000 0.229 77 S C 1.585 176.217 174.600 0.054 0.000 1.030 77 S CA 1.380 59.628 58.200 0.079 0.000 1.002 77 S CB -0.496 62.744 63.200 0.066 0.000 0.829 77 S HN 0.425 nan 8.310 nan 0.000 0.467 78 Y N 0.830 121.068 120.300 -0.104 0.000 2.097 78 Y HA -0.206 4.343 4.550 -0.001 0.000 0.282 78 Y C 1.894 177.652 175.900 -0.237 0.000 1.152 78 Y CA 1.397 59.344 58.100 -0.254 0.000 1.136 78 Y CB -0.621 37.560 38.460 -0.465 0.000 0.975 78 Y HN 0.287 nan 8.280 nan 0.000 0.498 79 W N 0.747 122.058 121.300 0.019 0.000 2.388 79 W HA -0.100 4.566 4.660 0.010 0.000 0.294 79 W C 2.414 178.884 176.519 -0.080 0.000 1.212 79 W CA 1.156 58.466 57.345 -0.058 0.000 1.271 79 W CB -0.187 29.311 29.460 0.062 0.000 1.126 79 W HN -0.108 nan 8.180 nan 0.000 0.535 80 K N 0.178 120.677 120.400 0.164 0.000 2.097 80 K HA -0.134 4.188 4.320 0.004 0.000 0.206 80 K C 2.188 178.801 176.600 0.023 0.000 1.049 80 K CA 1.388 57.728 56.287 0.089 0.000 0.933 80 K CB -0.525 32.017 32.500 0.071 0.000 0.717 80 K HN 0.116 nan 8.250 nan 0.000 0.442 81 A N 0.997 123.794 122.820 -0.038 0.000 2.067 81 A HA -0.068 4.255 4.320 0.004 0.000 0.219 81 A C 1.805 179.334 177.584 -0.090 0.000 1.158 81 A CA 1.036 53.028 52.037 -0.074 0.000 0.661 81 A CB -0.335 18.597 19.000 -0.112 0.000 0.801 81 A HN 0.179 nan 8.150 nan 0.000 0.452 82 L N -1.363 119.800 121.223 -0.099 0.000 2.592 82 L HA 0.230 4.573 4.340 0.004 0.000 0.227 82 L C 1.505 178.393 176.870 0.030 0.000 1.127 82 L CA 0.463 55.273 54.840 -0.050 0.000 0.884 82 L CB -0.077 41.946 42.059 -0.060 0.000 1.065 82 L HN 0.533 nan 8.230 nan 0.000 0.457 83 G N 1.258 110.080 108.800 0.038 0.000 2.147 83 G HA2 -0.275 3.687 3.960 0.004 0.000 0.244 83 G HA3 -0.275 3.687 3.960 0.004 0.000 0.244 83 G C -0.036 174.906 174.900 0.070 0.000 1.005 83 G CA -0.119 45.009 45.100 0.046 0.000 0.713 83 G HN 0.306 nan 8.290 nan 0.000 0.515 84 I N 1.012 121.649 120.570 0.110 0.000 2.389 84 I HA 0.429 4.601 4.170 0.004 0.000 0.288 84 I C 0.532 176.710 176.117 0.101 0.000 0.999 84 I CA -0.708 60.660 61.300 0.113 0.000 1.129 84 I CB 2.077 40.184 38.000 0.179 0.000 1.288 84 I HN 0.096 nan 8.210 nan 0.000 0.444 85 S N 8.385 124.115 115.700 0.051 0.000 2.405 85 S HA 0.393 4.866 4.470 0.004 0.000 0.291 85 S C -2.021 172.538 174.600 -0.067 0.000 1.137 85 S CA -1.075 57.139 58.200 0.023 0.000 1.061 85 S CB 0.086 63.305 63.200 0.032 0.000 1.001 85 S HN 0.389 nan 8.310 nan 0.000 0.507 86 P HA 0.298 nan 4.420 nan 0.000 0.284 86 P C 0.356 177.443 177.300 -0.355 0.000 1.287 86 P CA -0.764 62.167 63.100 -0.281 0.000 0.824 86 P CB 0.729 32.411 31.700 -0.029 0.000 1.180 87 F N 0.164 119.668 119.950 -0.744 0.000 2.179 87 F HA 0.042 4.571 4.527 0.002 0.000 0.292 87 F C 0.958 176.502 175.800 -0.426 0.000 1.089 87 F CA 0.799 58.367 58.000 -0.720 0.000 1.295 87 F CB -0.304 38.109 39.000 -0.978 0.000 1.041 87 F HN 0.287 nan 8.300 nan 0.000 0.487 88 H N 0.487 119.525 119.070 -0.052 0.000 2.511 88 H HA 0.132 4.690 4.556 0.003 0.000 0.346 88 H C 1.106 176.357 175.328 -0.129 0.000 1.128 88 H CA -0.240 55.757 56.048 -0.086 0.000 1.342 88 H CB 0.770 30.634 29.762 0.170 0.000 1.470 88 H HN 0.064 nan 8.280 nan 0.000 0.546 89 E N 1.544 121.675 120.200 -0.116 0.000 2.152 89 E HA -0.072 4.281 4.350 0.004 0.000 0.192 89 E C 0.382 176.968 176.600 -0.023 0.000 0.983 89 E CA 1.118 57.441 56.400 -0.129 0.000 0.818 89 E CB 0.146 29.698 29.700 -0.246 0.000 0.758 89 E HN 0.783 nan 8.360 nan 0.000 0.467 90 H N -3.447 115.662 119.070 0.066 0.000 2.876 90 H HA 0.620 5.177 4.556 0.003 0.000 0.284 90 H C -1.449 173.818 175.328 -0.102 0.000 1.445 90 H CA -0.813 55.235 56.048 -0.000 0.000 1.141 90 H CB 0.821 30.573 29.762 -0.016 0.000 1.816 90 H HN -0.071 nan 8.280 nan 0.000 0.511 91 A N 0.913 123.723 122.820 -0.017 0.000 2.331 91 A HA 0.464 4.786 4.320 0.004 0.000 0.320 91 A C -0.565 176.979 177.584 -0.067 0.000 1.138 91 A CA -0.602 51.197 52.037 -0.397 0.000 0.790 91 A CB 1.529 19.951 19.000 -0.962 0.000 1.206 91 A HN 0.624 nan 8.150 nan 0.000 0.470 92 E N 1.500 121.731 120.200 0.053 0.000 2.187 92 E HA 0.579 4.932 4.350 0.004 0.000 0.268 92 E C -1.599 175.058 176.600 0.095 0.000 0.896 92 E CA -0.528 55.912 56.400 0.068 0.000 0.766 92 E CB 1.998 31.766 29.700 0.114 0.000 1.142 92 E HN 0.409 nan 8.360 nan 0.000 0.408 93 V N 4.422 124.393 119.914 0.095 0.000 2.443 93 V HA 0.344 4.467 4.120 0.004 0.000 0.293 93 V C -0.567 175.680 176.094 0.254 0.000 1.021 93 V CA -0.773 61.635 62.300 0.181 0.000 0.848 93 V CB 1.599 33.527 31.823 0.175 0.000 0.998 93 V HN 0.418 nan 8.190 nan 0.000 0.424 94 V N 6.531 126.600 119.914 0.259 0.000 2.448 94 V HA 0.759 4.881 4.120 0.004 0.000 0.295 94 V C -0.556 175.754 176.094 0.361 0.000 1.025 94 V CA -0.544 61.889 62.300 0.221 0.000 0.859 94 V CB 1.354 33.262 31.823 0.143 0.000 0.988 94 V HN 0.839 nan 8.190 nan 0.000 0.431 95 F N 0.940 120.987 119.950 0.162 0.000 2.693 95 F HA 0.741 5.271 4.527 0.004 0.000 0.309 95 F C -0.506 175.394 175.800 0.167 0.000 1.129 95 F CA -0.872 57.220 58.000 0.153 0.000 0.948 95 F CB 1.375 40.462 39.000 0.146 0.000 1.315 95 F HN 0.237 nan 8.300 nan 0.000 0.447 96 T N 2.121 116.829 114.554 0.257 0.000 2.771 96 T HA 0.670 5.022 4.350 0.004 0.000 0.291 96 T C -0.070 174.786 174.700 0.261 0.000 0.954 96 T CA -0.171 62.014 62.100 0.141 0.000 1.045 96 T CB 1.127 70.057 68.868 0.103 0.000 0.917 96 T HN 0.901 nan 8.240 nan 0.000 0.484 97 A N 4.334 127.205 122.820 0.085 0.000 2.302 97 A HA 0.536 4.858 4.320 0.004 0.000 0.295 97 A C 0.134 177.729 177.584 0.017 0.000 1.235 97 A CA -0.668 51.334 52.037 -0.057 0.000 0.876 97 A CB 0.032 18.631 19.000 -0.668 0.000 1.133 97 A HN 0.716 nan 8.150 nan 0.000 0.533 98 N N 2.788 121.589 118.700 0.168 0.000 2.573 98 N HA 0.213 4.955 4.740 0.004 0.000 0.262 98 N C -0.781 174.811 175.510 0.137 0.000 1.029 98 N CA -0.293 52.823 53.050 0.110 0.000 0.882 98 N CB 1.131 39.680 38.487 0.104 0.000 1.204 98 N HN 0.756 nan 8.380 nan 0.000 0.519 105 Y N 0.863 121.145 120.300 -0.030 0.000 2.328 105 Y HA 0.392 4.943 4.550 0.003 0.000 0.337 105 Y C 0.248 176.064 175.900 -0.140 0.000 0.966 105 Y CA -0.452 57.600 58.100 -0.081 0.000 1.136 105 Y CB 2.486 40.911 38.460 -0.059 0.000 1.170 105 Y HN 0.357 nan 8.280 nan 0.000 0.470 106 T N 5.427 119.961 114.554 -0.032 0.000 2.770 106 T HA 0.470 4.822 4.350 0.004 0.000 0.283 106 T C -0.434 174.209 174.700 -0.095 0.000 0.988 106 T CA -0.521 61.533 62.100 -0.076 0.000 0.957 106 T CB 0.398 69.219 68.868 -0.079 0.000 0.930 106 T HN 0.250 nan 8.240 nan 0.000 0.443 107 I N 3.547 124.050 120.570 -0.111 0.000 2.307 107 I HA 0.519 4.691 4.170 0.004 0.000 0.289 107 I C 0.482 176.549 176.117 -0.083 0.000 1.021 107 I CA -0.892 60.340 61.300 -0.112 0.000 1.224 107 I CB 0.397 38.330 38.000 -0.112 0.000 1.376 107 I HN 0.643 nan 8.210 nan 0.000 0.470 108 A N 5.670 128.453 122.820 -0.062 0.000 2.324 108 A HA 0.932 5.255 4.320 0.004 0.000 0.330 108 A C -0.320 177.252 177.584 -0.020 0.000 1.165 108 A CA -0.473 51.536 52.037 -0.047 0.000 0.813 108 A CB 1.394 20.372 19.000 -0.037 0.000 1.197 108 A HN 0.801 nan 8.150 nan 0.000 0.484 109 A N 1.290 124.097 122.820 -0.022 0.000 2.422 109 A HA 0.665 4.988 4.320 0.004 0.000 0.302 109 A C -1.468 176.127 177.584 0.019 0.000 1.041 109 A CA -0.399 51.645 52.037 0.012 0.000 0.708 109 A CB 1.272 20.256 19.000 -0.025 0.000 1.257 109 A HN 1.562 nan 8.150 nan 0.000 0.414 110 L N 2.973 124.244 121.223 0.080 0.000 2.325 110 L HA 0.726 5.068 4.340 0.004 0.000 0.281 110 L C -1.297 175.679 176.870 0.178 0.000 1.004 110 L CA -0.312 54.585 54.840 0.095 0.000 0.823 110 L CB 1.050 43.162 42.059 0.088 0.000 1.236 110 L HN 0.623 nan 8.230 nan 0.000 0.415 111 L N 4.214 125.562 121.223 0.207 0.000 2.329 111 L HA 0.742 5.084 4.340 0.004 0.000 0.279 111 L C -0.087 177.126 176.870 0.571 0.000 1.014 111 L CA -0.398 54.675 54.840 0.389 0.000 0.814 111 L CB 1.832 44.092 42.059 0.335 0.000 1.257 111 L HN 0.621 nan 8.230 nan 0.000 0.424 112 S N 1.457 117.458 115.700 0.502 0.000 2.627 112 S HA 0.449 4.921 4.470 0.004 0.000 0.283 112 S C -2.128 172.358 174.600 -0.189 0.000 1.127 112 S CA -0.965 57.359 58.200 0.207 0.000 0.863 112 S CB 2.387 65.653 63.200 0.110 0.000 1.121 112 S HN 0.348 nan 8.310 nan 0.000 0.479 113 P HA -0.059 nan 4.420 nan 0.000 0.216 113 P C 0.066 177.167 177.300 -0.332 0.000 1.150 113 P CA 1.426 63.994 63.100 -0.886 0.000 0.837 113 P CB 0.044 31.364 31.700 -0.633 0.000 0.786 114 Y N -1.767 118.463 120.300 -0.117 0.000 2.584 114 Y HA 0.310 4.862 4.550 0.003 0.000 0.254 114 Y C 0.298 176.248 175.900 0.082 0.000 1.177 114 Y CA -0.036 58.029 58.100 -0.059 0.000 1.216 114 Y CB 0.406 38.746 38.460 -0.200 0.000 1.172 114 Y HN -0.186 nan 8.280 nan 0.000 0.529 115 S N -0.356 115.540 115.700 0.325 0.000 2.550 115 S HA 0.644 5.117 4.470 0.004 0.000 0.270 115 S C -1.603 173.182 174.600 0.307 0.000 1.145 115 S CA -0.870 57.487 58.200 0.260 0.000 0.852 115 S CB 1.810 65.078 63.200 0.112 0.000 1.119 115 S HN 0.200 nan 8.310 nan 0.000 0.465 116 Y N -1.341 119.009 120.300 0.084 0.000 2.571 116 Y HA 0.874 5.426 4.550 0.004 0.000 0.341 116 Y C -0.714 175.201 175.900 0.025 0.000 1.076 116 Y CA -0.934 57.195 58.100 0.049 0.000 1.029 116 Y CB 1.217 39.682 38.460 0.009 0.000 1.308 116 Y HN 0.627 nan 8.280 nan 0.000 0.461 117 S N 1.074 116.890 115.700 0.194 0.000 2.542 117 S HA 0.775 5.248 4.470 0.004 0.000 0.293 117 S C -1.306 173.397 174.600 0.171 0.000 1.089 117 S CA -0.253 58.010 58.200 0.105 0.000 0.961 117 S CB 1.813 65.048 63.200 0.058 0.000 1.062 117 S HN 1.042 nan 8.310 nan 0.000 0.483 118 T N 1.857 116.488 114.554 0.128 0.000 2.912 118 T HA 0.665 5.017 4.350 0.004 0.000 0.299 118 T C -1.073 173.656 174.700 0.049 0.000 1.052 118 T CA -0.283 61.878 62.100 0.101 0.000 0.996 118 T CB 1.805 70.756 68.868 0.139 0.000 1.070 118 T HN 0.661 nan 8.240 nan 0.000 0.465 119 T N 1.795 116.359 114.554 0.017 0.000 2.896 119 T HA 0.787 5.139 4.350 0.004 0.000 0.297 119 T C -1.295 173.383 174.700 -0.038 0.000 1.108 119 T CA -0.361 61.736 62.100 -0.005 0.000 1.004 119 T CB 1.316 70.180 68.868 -0.006 0.000 1.159 119 T HN 0.925 nan 8.240 nan 0.000 0.499 120 A N 2.415 125.204 122.820 -0.052 0.000 2.318 120 A HA 0.738 5.061 4.320 0.004 0.000 0.324 120 A C -0.888 176.647 177.584 -0.081 0.000 1.170 120 A CA -0.525 51.458 52.037 -0.091 0.000 0.810 120 A CB 1.007 19.941 19.000 -0.110 0.000 1.198 120 A HN 0.705 nan 8.150 nan 0.000 0.484 121 V N 3.482 123.339 119.914 -0.094 0.000 2.350 121 V HA 0.382 4.504 4.120 0.004 0.000 0.285 121 V C -0.489 175.517 176.094 -0.146 0.000 1.014 121 V CA -0.460 61.783 62.300 -0.095 0.000 0.831 121 V CB 1.213 32.994 31.823 -0.070 0.000 1.000 121 V HN 0.603 nan 8.190 nan 0.000 0.433 122 V N 4.951 124.754 119.914 -0.185 0.000 2.326 122 V HA 0.660 4.782 4.120 0.004 0.000 0.281 122 V C 0.388 176.354 176.094 -0.213 0.000 1.015 122 V CA -0.174 61.936 62.300 -0.316 0.000 0.823 122 V CB 1.403 32.970 31.823 -0.426 0.000 1.009 122 V HN 1.016 nan 8.190 nan 0.000 0.436 123 T N 0.000 114.446 114.554 -0.180 0.000 3.816 123 T HA 0.000 4.352 4.350 0.004 0.000 0.228 123 T CA 0.000 62.038 62.100 -0.104 0.000 1.349 123 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658