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 234l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQLGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.788 176.300 -0.854 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.711 32.600 -1.481 0.000 1.302 2 N N 2.197 120.461 118.700 -0.728 0.000 3.039 2 N HA 0.485 5.224 4.740 -0.002 0.000 0.257 2 N C -0.101 175.257 175.510 -0.253 0.000 1.497 2 N CA -0.762 52.089 53.050 -0.332 0.000 0.861 2 N CB 0.341 38.793 38.487 -0.058 0.000 1.479 2 N HN 0.589 nan 8.380 nan 0.000 0.547 3 I N -0.315 120.225 120.570 -0.049 0.000 2.194 3 I HA -0.059 4.110 4.170 -0.002 0.000 0.246 3 I C 1.197 177.167 176.117 -0.246 0.000 1.093 3 I CA 1.498 62.709 61.300 -0.148 0.000 1.355 3 I CB -0.508 37.360 38.000 -0.220 0.000 1.046 3 I HN 0.602 nan 8.210 nan 0.000 0.413 4 F N 0.913 120.798 119.950 -0.109 0.000 2.102 4 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 4 F C 2.529 178.376 175.800 0.078 0.000 1.105 4 F CA 1.898 59.885 58.000 -0.021 0.000 1.239 4 F CB -0.755 38.216 39.000 -0.049 0.000 0.991 4 F HN 0.107 nan 8.300 nan 0.000 0.474 5 E N -0.155 120.114 120.200 0.115 0.000 2.077 5 E HA -0.256 4.094 4.350 -0.002 0.000 0.193 5 E C 2.219 178.766 176.600 -0.088 0.000 0.989 5 E CA 1.301 57.694 56.400 -0.010 0.000 0.800 5 E CB -0.305 29.306 29.700 -0.148 0.000 0.746 5 E HN 0.422 nan 8.360 nan 0.000 0.452 6 M N 0.766 120.232 119.600 -0.223 0.000 2.067 6 M HA -0.193 4.286 4.480 -0.002 0.000 0.260 6 M C 2.142 178.369 176.300 -0.120 0.000 1.069 6 M CA 1.557 56.660 55.300 -0.330 0.000 1.117 6 M CB -0.022 32.335 32.600 -0.405 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.334 120.839 121.223 -0.084 0.000 2.201 7 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 7 L C 2.579 179.409 176.870 -0.067 0.000 1.105 7 L CA 0.974 55.762 54.840 -0.087 0.000 0.775 7 L CB -0.524 41.408 42.059 -0.212 0.000 0.913 7 L HN 0.356 nan 8.230 nan 0.000 0.440 8 R N 0.678 121.167 120.500 -0.019 0.000 2.115 8 R HA -0.122 4.217 4.340 -0.002 0.000 0.230 8 R C 2.009 178.282 176.300 -0.045 0.000 1.111 8 R CA 1.392 57.426 56.100 -0.110 0.000 0.976 8 R CB -0.287 29.994 30.300 -0.033 0.000 0.870 8 R HN 0.274 nan 8.270 nan 0.000 0.445 9 I N 0.322 120.904 120.570 0.021 0.000 2.286 9 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 9 I C 1.313 177.481 176.117 0.084 0.000 1.104 9 I CA 1.248 62.590 61.300 0.070 0.000 1.397 9 I CB -0.153 37.949 38.000 0.169 0.000 1.072 9 I HN 0.177 nan 8.210 nan 0.000 0.417 10 D N 0.345 120.815 120.400 0.117 0.000 2.194 10 D HA -0.108 4.531 4.640 -0.002 0.000 0.204 10 D C 2.005 178.355 176.300 0.082 0.000 0.964 10 D CA 0.981 55.055 54.000 0.123 0.000 0.846 10 D CB 0.034 40.940 40.800 0.176 0.000 0.962 10 D HN 0.329 nan 8.370 nan 0.000 0.490 11 E N 0.046 120.270 120.200 0.040 0.000 2.307 11 E HA 0.219 4.568 4.350 -0.002 0.000 0.195 11 E C 1.341 177.950 176.600 0.015 0.000 0.975 11 E CA 0.426 56.865 56.400 0.064 0.000 0.878 11 E CB 0.874 30.617 29.700 0.071 0.000 0.845 11 E HN 0.178 nan 8.360 nan 0.000 0.488 12 G N 1.590 110.366 108.800 -0.040 0.000 2.741 12 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.222 12 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.222 12 G C -1.009 173.832 174.900 -0.098 0.000 1.364 12 G CA -0.151 44.905 45.100 -0.072 0.000 0.866 12 G HN 0.167 nan 8.290 nan 0.000 0.555 13 L N -0.009 121.152 121.223 -0.103 0.000 2.441 13 L HA 0.857 5.196 4.340 -0.002 0.000 0.270 13 L C -0.131 176.684 176.870 -0.091 0.000 0.973 13 L CA -0.647 54.142 54.840 -0.085 0.000 0.842 13 L CB 1.638 43.652 42.059 -0.075 0.000 1.239 13 L HN 0.784 nan 8.230 nan 0.000 0.406 14 R N 5.434 125.899 120.500 -0.058 0.000 2.532 14 R HA 0.481 4.820 4.340 -0.002 0.000 0.297 14 R C -0.024 176.319 176.300 0.072 0.000 0.984 14 R CA -0.679 55.386 56.100 -0.060 0.000 0.884 14 R CB 1.878 32.004 30.300 -0.290 0.000 1.182 14 R HN 0.707 nan 8.270 nan 0.000 0.442 15 L N 1.585 122.838 121.223 0.051 0.000 2.592 15 L HA 0.172 4.511 4.340 -0.002 0.000 0.227 15 L C 0.445 177.367 176.870 0.087 0.000 1.127 15 L CA 0.416 55.296 54.840 0.067 0.000 0.884 15 L CB -0.195 41.885 42.059 0.035 0.000 1.065 15 L HN 0.349 nan 8.230 nan 0.000 0.457 16 K N 0.592 121.066 120.400 0.123 0.000 2.375 16 K HA 0.450 4.769 4.320 -0.002 0.000 0.249 16 K C -0.294 176.434 176.600 0.213 0.000 0.942 16 K CA -0.614 55.748 56.287 0.125 0.000 0.806 16 K CB 1.588 34.143 32.500 0.091 0.000 1.227 16 K HN -0.128 nan 8.250 nan 0.000 0.430 17 I N 4.806 125.466 120.570 0.150 0.000 2.845 17 I HA -0.020 4.149 4.170 -0.002 0.000 0.296 17 I C -0.178 176.107 176.117 0.279 0.000 1.216 17 I CA 0.549 61.944 61.300 0.158 0.000 1.438 17 I CB -0.234 37.789 38.000 0.039 0.000 1.342 17 I HN 0.689 nan 8.210 nan 0.000 0.577 18 Y N 4.175 124.581 120.300 0.177 0.000 2.677 18 Y HA 0.613 5.162 4.550 -0.002 0.000 0.334 18 Y C -1.177 174.835 175.900 0.187 0.000 1.154 18 Y CA -1.612 56.587 58.100 0.165 0.000 1.070 18 Y CB 0.911 39.429 38.460 0.097 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 2.192 122.714 120.400 0.203 0.000 2.185 19 K HA 0.218 4.537 4.320 -0.002 0.000 0.269 19 K C -0.898 175.766 176.600 0.105 0.000 0.987 19 K CA -0.780 55.507 56.287 0.000 0.000 0.865 19 K CB 1.207 33.659 32.500 -0.080 0.000 1.090 19 K HN 0.860 nan 8.250 nan 0.000 0.450 20 D N 0.708 121.098 120.400 -0.016 0.000 2.398 20 D HA -0.070 4.569 4.640 -0.002 0.000 0.264 20 D C 1.172 177.495 176.300 0.037 0.000 1.263 20 D CA -0.159 53.900 54.000 0.098 0.000 1.037 20 D CB 0.038 40.889 40.800 0.085 0.000 1.101 20 D HN 0.552 nan 8.370 nan 0.000 0.551 21 T N -2.987 111.602 114.554 0.058 0.000 2.929 21 T HA -0.135 4.214 4.350 -0.002 0.000 0.271 21 T C 1.033 175.692 174.700 -0.069 0.000 1.085 21 T CA 0.947 63.054 62.100 0.012 0.000 1.125 21 T CB -0.231 68.663 68.868 0.044 0.000 0.874 21 T HN 0.394 nan 8.240 nan 0.000 0.494 22 E N 0.820 120.930 120.200 -0.151 0.000 2.479 22 E HA 0.259 4.608 4.350 -0.002 0.000 0.193 22 E C 1.613 177.846 176.600 -0.612 0.000 1.049 22 E CA 0.571 56.757 56.400 -0.357 0.000 0.870 22 E CB 0.182 29.630 29.700 -0.420 0.000 0.944 22 E HN 0.736 nan 8.360 nan 0.000 0.492 23 G N 1.107 109.639 108.800 -0.446 0.000 2.141 23 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.231 23 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.231 23 G C -0.331 174.281 174.900 -0.481 0.000 0.984 23 G CA -0.108 44.745 45.100 -0.412 0.000 0.660 23 G HN 0.136 nan 8.290 nan 0.000 0.525 24 Y N -0.428 119.751 120.300 -0.202 0.000 2.352 24 Y HA 0.646 5.195 4.550 -0.002 0.000 0.326 24 Y C 0.689 176.426 175.900 -0.272 0.000 1.166 24 Y CA -1.949 55.996 58.100 -0.258 0.000 1.182 24 Y CB 0.540 38.920 38.460 -0.133 0.000 1.216 24 Y HN 0.145 nan 8.280 nan 0.000 0.474 25 Y N 1.468 121.816 120.300 0.080 0.000 2.650 25 Y HA 0.215 4.764 4.550 -0.002 0.000 0.331 25 Y C 0.646 176.461 175.900 -0.143 0.000 1.165 25 Y CA 0.152 58.221 58.100 -0.052 0.000 1.473 25 Y CB -0.157 38.294 38.460 -0.015 0.000 1.224 25 Y HN 0.530 nan 8.280 nan 0.000 0.533 26 T N 4.471 118.919 114.554 -0.178 0.000 2.865 26 T HA 0.751 5.100 4.350 -0.002 0.000 0.294 26 T C -1.161 173.301 174.700 -0.397 0.000 1.119 26 T CA -0.742 61.149 62.100 -0.349 0.000 1.007 26 T CB 2.171 70.642 68.868 -0.661 0.000 1.225 26 T HN 0.513 nan 8.240 nan 0.000 0.515 27 I N -0.814 119.715 120.570 -0.070 0.000 3.066 27 I HA 0.545 4.714 4.170 -0.002 0.000 0.307 27 I C 0.651 176.968 176.117 0.332 0.000 1.366 27 I CA 0.304 61.728 61.300 0.208 0.000 0.972 27 I CB 1.496 39.590 38.000 0.157 0.000 1.307 27 I HN 0.891 nan 8.210 nan 0.000 0.470 28 G N 4.232 113.217 108.800 0.308 0.000 2.596 28 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.304 28 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.304 28 G C -0.024 174.982 174.900 0.178 0.000 1.189 28 G CA 0.603 45.819 45.100 0.193 0.000 0.986 28 G HN 0.733 nan 8.290 nan 0.000 0.548 29 I N 2.712 123.347 120.570 0.109 0.000 2.448 29 I HA 0.490 4.659 4.170 -0.002 0.000 0.284 29 I C 1.342 177.587 176.117 0.214 0.000 1.135 29 I CA 0.895 62.178 61.300 -0.028 0.000 1.207 29 I CB 0.370 38.033 38.000 -0.560 0.000 1.548 29 I HN 1.703 nan 8.210 nan 0.000 0.543 30 G N 2.669 111.669 108.800 0.334 0.000 2.221 30 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.265 30 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.265 30 G C 0.171 175.240 174.900 0.282 0.000 1.041 30 G CA 0.018 45.350 45.100 0.387 0.000 0.807 30 G HN 0.730 nan 8.290 nan 0.000 0.502 31 H N -0.358 118.813 119.070 0.169 0.000 2.911 31 H HA 0.513 5.068 4.556 -0.002 0.000 0.273 31 H C 0.743 176.069 175.328 -0.003 0.000 1.157 31 H CA -0.783 55.307 56.048 0.071 0.000 1.402 31 H CB 0.372 30.196 29.762 0.104 0.000 1.463 31 H HN 0.395 nan 8.280 nan 0.000 0.475 32 L N 5.559 126.530 121.223 -0.420 0.000 2.513 32 L HA 0.045 4.384 4.340 -0.002 0.000 0.272 32 L C -0.177 176.512 176.870 -0.302 0.000 1.187 32 L CA 0.523 55.189 54.840 -0.291 0.000 0.895 32 L CB 0.275 42.180 42.059 -0.258 0.000 1.147 32 L HN 0.869 nan 8.230 nan 0.000 0.483 33 L N 3.140 124.308 121.223 -0.091 0.000 2.286 33 L HA 0.276 4.615 4.340 -0.002 0.000 0.203 33 L C 0.734 177.589 176.870 -0.025 0.000 1.068 33 L CA 0.674 55.510 54.840 -0.006 0.000 0.811 33 L CB 0.113 42.217 42.059 0.074 0.000 0.989 33 L HN 0.806 nan 8.230 nan 0.000 0.467 34 T N -1.832 112.715 114.554 -0.012 0.000 2.893 34 T HA 0.196 4.545 4.350 -0.002 0.000 0.337 34 T C -0.414 174.237 174.700 -0.083 0.000 1.587 34 T CA -0.621 61.457 62.100 -0.038 0.000 1.066 34 T CB 1.501 70.392 68.868 0.039 0.000 1.414 34 T HN -0.016 nan 8.240 nan 0.000 0.488 35 K N 1.116 121.383 120.400 -0.221 0.000 2.400 35 K HA 0.207 4.526 4.320 -0.002 0.000 0.194 35 K C 1.045 177.636 176.600 -0.015 0.000 1.033 35 K CA 0.036 56.085 56.287 -0.397 0.000 1.021 35 K CB 0.269 32.381 32.500 -0.648 0.000 0.808 35 K HN 0.491 nan 8.250 nan 0.000 0.505 36 S N 1.661 117.382 115.700 0.035 0.000 2.572 36 S HA 0.093 4.562 4.470 -0.002 0.000 0.279 36 S C -1.767 172.943 174.600 0.183 0.000 1.341 36 S CA -1.313 56.944 58.200 0.096 0.000 1.043 36 S CB 0.667 63.911 63.200 0.074 0.000 0.887 36 S HN -0.079 nan 8.310 nan 0.000 0.516 37 P HA 0.091 nan 4.420 nan 0.000 0.237 37 P C 0.145 177.614 177.300 0.282 0.000 1.178 37 P CA 0.253 63.451 63.100 0.164 0.000 0.766 37 P CB -0.070 31.686 31.700 0.094 0.000 0.876 38 S N 0.402 116.241 115.700 0.232 0.000 2.474 38 S HA 0.166 4.635 4.470 -0.002 0.000 0.276 38 S C 1.040 175.684 174.600 0.074 0.000 1.227 38 S CA -0.672 57.622 58.200 0.156 0.000 1.050 38 S CB 0.058 63.301 63.200 0.070 0.000 0.939 38 S HN -0.120 nan 8.310 nan 0.000 0.490 39 L N 6.037 127.232 121.223 -0.046 0.000 2.201 39 L HA 0.057 4.396 4.340 -0.002 0.000 0.212 39 L C 1.757 178.476 176.870 -0.253 0.000 1.105 39 L CA 1.673 56.270 54.840 -0.405 0.000 0.775 39 L CB -0.570 41.326 42.059 -0.272 0.000 0.913 39 L HN 0.664 nan 8.230 nan 0.000 0.440 40 N N 0.155 118.788 118.700 -0.111 0.000 2.216 40 N HA -0.071 4.668 4.740 -0.002 0.000 0.183 40 N C 1.863 177.333 175.510 -0.067 0.000 1.017 40 N CA 1.326 54.330 53.050 -0.077 0.000 0.861 40 N CB -0.316 38.149 38.487 -0.036 0.000 0.986 40 N HN 0.485 nan 8.380 nan 0.000 0.428 41 A N 1.359 124.152 122.820 -0.045 0.000 1.908 41 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 41 A C 2.408 179.968 177.584 -0.039 0.000 1.181 41 A CA 1.930 53.955 52.037 -0.021 0.000 0.627 41 A CB -0.754 18.256 19.000 0.015 0.000 0.818 41 A HN 0.318 nan 8.150 nan 0.000 0.445 42 A N -0.409 122.352 122.820 -0.098 0.000 1.877 42 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 42 A C 2.122 179.643 177.584 -0.105 0.000 1.186 42 A CA 2.018 53.977 52.037 -0.129 0.000 0.620 42 A CB -0.432 18.332 19.000 -0.393 0.000 0.822 42 A HN 0.500 nan 8.150 nan 0.000 0.443 43 K N -0.467 119.855 120.400 -0.130 0.000 2.097 43 K HA -0.088 4.231 4.320 -0.002 0.000 0.205 43 K C 2.455 179.029 176.600 -0.045 0.000 1.050 43 K CA 1.283 57.520 56.287 -0.082 0.000 0.938 43 K CB -0.156 32.294 32.500 -0.083 0.000 0.718 43 K HN 0.477 nan 8.250 nan 0.000 0.442 44 S N 0.618 116.294 115.700 -0.039 0.000 2.355 44 S HA -0.138 4.331 4.470 -0.002 0.000 0.222 44 S C 1.748 176.343 174.600 -0.009 0.000 1.031 44 S CA 1.099 59.287 58.200 -0.020 0.000 0.993 44 S CB -0.119 63.071 63.200 -0.016 0.000 0.859 44 S HN 0.198 nan 8.310 nan 0.000 0.453 45 E N 0.972 121.169 120.200 -0.005 0.000 2.077 45 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 45 E C 2.106 178.720 176.600 0.023 0.000 0.989 45 E CA 0.980 57.388 56.400 0.014 0.000 0.800 45 E CB -0.703 29.011 29.700 0.024 0.000 0.746 45 E HN 0.496 nan 8.360 nan 0.000 0.452 46 L N 1.951 123.183 121.223 0.013 0.000 2.012 46 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 46 L C 1.543 178.413 176.870 0.001 0.000 1.073 46 L CA 1.975 56.824 54.840 0.015 0.000 0.748 46 L CB -0.524 41.537 42.059 0.004 0.000 0.891 46 L HN -0.080 nan 8.230 nan 0.000 0.431 47 D N -0.388 120.010 120.400 -0.004 0.000 2.144 47 D HA -0.227 4.412 4.640 -0.002 0.000 0.199 47 D C 2.141 178.439 176.300 -0.004 0.000 0.984 47 D CA 1.507 55.503 54.000 -0.006 0.000 0.834 47 D CB -0.103 40.692 40.800 -0.008 0.000 0.955 47 D HN 0.450 nan 8.370 nan 0.000 0.465 48 K N 0.676 121.076 120.400 0.000 0.000 2.097 48 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 48 K C 1.937 178.539 176.600 0.004 0.000 1.049 48 K CA 1.301 57.590 56.287 0.003 0.000 0.933 48 K CB -0.027 32.477 32.500 0.007 0.000 0.717 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.928 123.750 122.820 0.004 0.000 1.930 49 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 49 A C 1.933 179.499 177.584 -0.031 0.000 1.175 49 A CA 1.077 53.108 52.037 -0.010 0.000 0.627 49 A CB -0.265 18.723 19.000 -0.021 0.000 0.815 49 A HN 0.316 nan 8.150 nan 0.000 0.443 50 I N -1.440 119.114 120.570 -0.026 0.000 3.035 50 I HA 0.117 4.286 4.170 -0.002 0.000 0.271 50 I C 1.766 177.876 176.117 -0.012 0.000 1.190 50 I CA 1.258 62.545 61.300 -0.023 0.000 1.472 50 I CB -1.361 36.628 38.000 -0.019 0.000 1.116 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.899 111.694 108.800 -0.008 0.000 2.149 51 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.235 51 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.235 51 G C 0.354 175.252 174.900 -0.004 0.000 1.018 51 G CA 0.500 45.597 45.100 -0.005 0.000 0.728 51 G HN 0.622 nan 8.290 nan 0.000 0.508 52 R N -2.104 118.393 120.500 -0.005 0.000 2.728 52 R HA 0.433 4.772 4.340 -0.002 0.000 0.274 52 R C -1.195 175.102 176.300 -0.005 0.000 1.032 52 R CA -0.883 55.215 56.100 -0.004 0.000 0.866 52 R CB 0.119 30.417 30.300 -0.003 0.000 1.263 52 R HN 0.023 nan 8.270 nan 0.000 0.475 53 N N 0.818 119.516 118.700 -0.004 0.000 2.402 53 N HA 0.034 4.773 4.740 -0.002 0.000 0.259 53 N C 0.791 176.298 175.510 -0.005 0.000 1.167 53 N CA 0.423 53.470 53.050 -0.005 0.000 0.949 53 N CB 1.305 39.789 38.487 -0.005 0.000 1.212 53 N HN 0.667 nan 8.380 nan 0.000 0.493 54 T N 0.196 114.747 114.554 -0.006 0.000 3.009 54 T HA 0.016 4.365 4.350 -0.002 0.000 0.258 54 T C 0.866 175.563 174.700 -0.004 0.000 1.063 54 T CA 0.178 62.276 62.100 -0.003 0.000 1.139 54 T CB -0.119 68.748 68.868 -0.002 0.000 0.890 54 T HN 0.526 nan 8.240 nan 0.000 0.471 55 N N 0.851 119.545 118.700 -0.009 0.000 2.758 55 N HA -0.132 4.607 4.740 -0.002 0.000 0.248 55 N C 0.858 176.363 175.510 -0.008 0.000 1.076 55 N CA 1.376 54.420 53.050 -0.010 0.000 0.696 55 N CB -1.615 36.869 38.487 -0.005 0.000 0.979 55 N HN 1.094 nan 8.380 nan 0.000 0.550 56 G N -2.302 106.490 108.800 -0.012 0.000 2.180 56 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.263 56 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.263 56 G C -0.034 174.877 174.900 0.017 0.000 0.989 56 G CA 0.656 45.752 45.100 -0.007 0.000 0.692 56 G HN 0.893 nan 8.290 nan 0.000 0.526 57 V N 1.457 121.381 119.914 0.016 0.000 2.638 57 V HA 0.754 4.873 4.120 -0.002 0.000 0.306 57 V C 0.503 176.610 176.094 0.021 0.000 1.052 57 V CA -0.468 61.847 62.300 0.025 0.000 0.885 57 V CB 1.811 33.646 31.823 0.020 0.000 0.999 57 V HN 0.636 nan 8.190 nan 0.000 0.424 58 I N 1.244 121.831 120.570 0.029 0.000 3.264 58 I HA 0.918 5.087 4.170 -0.002 0.000 0.309 58 I C 0.260 176.390 176.117 0.021 0.000 1.099 58 I CA -0.617 60.696 61.300 0.022 0.000 0.989 58 I CB 2.500 40.514 38.000 0.022 0.000 1.250 58 I HN 0.645 nan 8.210 nan 0.000 0.478 59 T N -1.435 113.130 114.554 0.017 0.000 2.912 59 T HA 0.321 4.670 4.350 -0.002 0.000 0.280 59 T C 0.745 175.457 174.700 0.020 0.000 0.989 59 T CA -0.578 61.531 62.100 0.015 0.000 0.995 59 T CB 1.813 70.688 68.868 0.011 0.000 1.077 59 T HN 0.872 nan 8.240 nan 0.000 0.531 60 K N 0.107 120.517 120.400 0.016 0.000 2.063 60 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 60 K C 1.475 178.091 176.600 0.027 0.000 1.048 60 K CA 1.917 58.215 56.287 0.019 0.000 0.928 60 K CB -0.305 32.201 32.500 0.010 0.000 0.713 60 K HN 0.622 nan 8.250 nan 0.000 0.442 61 D N 0.689 121.101 120.400 0.020 0.000 2.144 61 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 61 D C 1.730 178.048 176.300 0.030 0.000 0.984 61 D CA 1.225 55.239 54.000 0.022 0.000 0.834 61 D CB -0.034 40.773 40.800 0.012 0.000 0.955 61 D HN 0.408 nan 8.370 nan 0.000 0.465 62 E N 0.864 121.079 120.200 0.024 0.000 2.077 62 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 62 E C 2.172 178.791 176.600 0.032 0.000 0.989 62 E CA 0.954 57.365 56.400 0.019 0.000 0.800 62 E CB -0.052 29.654 29.700 0.009 0.000 0.746 62 E HN 0.174 nan 8.360 nan 0.000 0.452 63 A N 1.399 124.247 122.820 0.045 0.000 1.908 63 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 63 A C 1.933 179.596 177.584 0.133 0.000 1.181 63 A CA 1.656 53.735 52.037 0.070 0.000 0.627 63 A CB -0.435 18.598 19.000 0.056 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.445 64 E N -0.758 119.521 120.200 0.131 0.000 2.106 64 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 64 E C 2.072 178.797 176.600 0.208 0.000 0.984 64 E CA 1.339 57.865 56.400 0.209 0.000 0.806 64 E CB -0.078 29.702 29.700 0.133 0.000 0.750 64 E HN 0.656 nan 8.360 nan 0.000 0.458 65 K N 0.993 121.463 120.400 0.118 0.000 2.026 65 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 65 K C 2.014 178.682 176.600 0.113 0.000 1.048 65 K CA 0.896 57.235 56.287 0.087 0.000 0.929 65 K CB -0.050 32.475 32.500 0.041 0.000 0.713 65 K HN 0.040 nan 8.250 nan 0.000 0.439 66 L N 0.113 121.392 121.223 0.093 0.000 2.079 66 L HA -0.181 4.159 4.340 -0.002 0.000 0.210 66 L C 2.368 179.404 176.870 0.277 0.000 1.081 66 L CA 0.973 55.848 54.840 0.059 0.000 0.752 66 L CB -0.512 41.469 42.059 -0.130 0.000 0.896 66 L HN 0.236 nan 8.230 nan 0.000 0.433 67 F N 1.420 121.471 119.950 0.168 0.000 2.102 67 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 67 F C 2.459 178.455 175.800 0.326 0.000 1.105 67 F CA 1.444 59.612 58.000 0.279 0.000 1.239 67 F CB -0.548 38.605 39.000 0.256 0.000 0.991 67 F HN 0.114 nan 8.300 nan 0.000 0.474 68 N N 0.479 119.325 118.700 0.244 0.000 2.120 68 N HA -0.189 4.550 4.740 -0.002 0.000 0.188 68 N C 1.869 177.459 175.510 0.133 0.000 1.024 68 N CA 1.497 54.649 53.050 0.170 0.000 0.852 68 N CB -0.531 38.017 38.487 0.101 0.000 1.003 68 N HN 0.510 nan 8.380 nan 0.000 0.424 69 Q N 0.419 120.301 119.800 0.136 0.000 2.096 69 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 69 Q C 1.121 177.194 176.000 0.122 0.000 0.982 69 Q CA 1.205 57.073 55.803 0.109 0.000 0.850 69 Q CB -0.039 28.757 28.738 0.095 0.000 0.901 69 Q HN 0.342 nan 8.270 nan 0.000 0.422 70 D N -0.168 120.351 120.400 0.199 0.000 2.144 70 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 70 D C 1.937 178.360 176.300 0.205 0.000 0.978 70 D CA 0.824 54.956 54.000 0.220 0.000 0.833 70 D CB -0.048 40.972 40.800 0.367 0.000 0.961 70 D HN 0.056 nan 8.370 nan 0.000 0.470 71 V N 0.992 120.966 119.914 0.101 0.000 2.379 71 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 71 V C 2.103 178.175 176.094 -0.036 0.000 1.044 71 V CA 1.498 63.750 62.300 -0.080 0.000 1.036 71 V CB -0.331 31.131 31.823 -0.601 0.000 0.664 71 V HN 0.050 nan 8.190 nan 0.000 0.453 72 D N 0.427 120.832 120.400 0.009 0.000 2.104 72 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 72 D C 2.173 178.474 176.300 0.001 0.000 0.994 72 D CA 1.690 55.699 54.000 0.015 0.000 0.830 72 D CB -0.152 40.672 40.800 0.040 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.490 123.319 122.820 0.014 0.000 1.902 73 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 73 A C 2.351 179.922 177.584 -0.023 0.000 1.181 73 A CA 2.358 54.393 52.037 -0.004 0.000 0.623 73 A CB -0.933 18.067 19.000 0.001 0.000 0.818 73 A HN 0.291 nan 8.150 nan 0.000 0.443 74 A N -0.476 122.341 122.820 -0.004 0.000 1.877 74 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 74 A C 2.245 179.791 177.584 -0.063 0.000 1.186 74 A CA 1.892 53.924 52.037 -0.009 0.000 0.620 74 A CB -1.051 17.996 19.000 0.079 0.000 0.822 74 A HN 0.411 nan 8.150 nan 0.000 0.443 75 V N 0.062 119.929 119.914 -0.078 0.000 2.287 75 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 75 V C 2.657 178.645 176.094 -0.177 0.000 1.053 75 V CA 2.414 64.620 62.300 -0.157 0.000 1.027 75 V CB -0.891 30.868 31.823 -0.106 0.000 0.646 75 V HN 0.544 nan 8.190 nan 0.000 0.447 76 R N 0.204 120.643 120.500 -0.101 0.000 2.091 76 R HA -0.120 4.219 4.340 -0.002 0.000 0.238 76 R C 2.490 178.736 176.300 -0.089 0.000 1.136 76 R CA 1.535 57.584 56.100 -0.085 0.000 0.959 76 R CB -0.922 29.349 30.300 -0.049 0.000 0.856 76 R HN 0.598 nan 8.270 nan 0.000 0.437 77 G N 0.945 109.696 108.800 -0.080 0.000 2.422 77 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 77 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 77 G C 1.432 176.277 174.900 -0.092 0.000 1.146 77 G CA 0.580 45.636 45.100 -0.073 0.000 0.769 77 G HN 0.170 nan 8.290 nan 0.000 0.547 78 I N 0.306 120.793 120.570 -0.139 0.000 2.202 78 I HA -0.111 4.059 4.170 -0.002 0.000 0.242 78 I C 2.672 178.682 176.117 -0.178 0.000 1.091 78 I CA 0.703 61.896 61.300 -0.178 0.000 1.368 78 I CB -0.153 37.653 38.000 -0.324 0.000 1.058 78 I HN 0.118 nan 8.210 nan 0.000 0.410 79 L N 0.207 121.301 121.223 -0.215 0.000 2.127 79 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 79 L C 2.363 179.187 176.870 -0.076 0.000 1.089 79 L CA 1.367 56.118 54.840 -0.148 0.000 0.757 79 L CB -0.592 41.387 42.059 -0.133 0.000 0.899 79 L HN 0.236 nan 8.230 nan 0.000 0.434 80 R N -0.549 119.909 120.500 -0.069 0.000 2.310 80 R HA 0.048 4.387 4.340 -0.002 0.000 0.202 80 R C 0.627 176.907 176.300 -0.034 0.000 0.933 80 R CA -0.092 55.983 56.100 -0.043 0.000 1.054 80 R CB -0.307 29.971 30.300 -0.038 0.000 0.985 80 R HN 0.246 nan 8.270 nan 0.000 0.489 81 N N 1.092 119.768 118.700 -0.040 0.000 2.419 81 N HA 0.111 4.850 4.740 -0.002 0.000 0.264 81 N C 0.518 176.021 175.510 -0.012 0.000 1.031 81 N CA 0.039 53.074 53.050 -0.026 0.000 0.951 81 N CB 1.660 40.129 38.487 -0.030 0.000 1.101 81 N HN 0.041 nan 8.380 nan 0.000 0.488 82 A N 4.318 127.135 122.820 -0.006 0.000 2.024 82 A HA -0.152 4.168 4.320 -0.002 0.000 0.220 82 A C 1.843 179.431 177.584 0.008 0.000 1.164 82 A CA 1.495 53.533 52.037 0.002 0.000 0.643 82 A CB 0.005 19.006 19.000 0.001 0.000 0.806 82 A HN 0.676 nan 8.150 nan 0.000 0.451 83 K N -0.623 119.782 120.400 0.008 0.000 2.211 83 K HA 0.268 4.587 4.320 -0.002 0.000 0.201 83 K C 1.670 178.283 176.600 0.022 0.000 1.052 83 K CA 0.604 56.900 56.287 0.014 0.000 0.973 83 K CB -0.178 32.331 32.500 0.015 0.000 0.766 83 K HN 0.485 nan 8.250 nan 0.000 0.466 84 L N 0.321 121.554 121.223 0.017 0.000 2.102 84 L HA 0.024 4.363 4.340 -0.002 0.000 0.202 84 L C 2.346 179.252 176.870 0.060 0.000 1.076 84 L CA 0.842 55.700 54.840 0.030 0.000 0.761 84 L CB -0.395 41.665 42.059 0.002 0.000 0.921 84 L HN 0.077 nan 8.230 nan 0.000 0.444 85 K N 0.599 121.018 120.400 0.032 0.000 2.077 85 K HA -0.210 4.109 4.320 -0.002 0.000 0.213 85 K C -0.544 176.123 176.600 0.112 0.000 1.051 85 K CA 2.114 58.435 56.287 0.057 0.000 0.929 85 K CB -0.863 31.650 32.500 0.021 0.000 0.715 85 K HN 0.206 nan 8.250 nan 0.000 0.451 86 P HA -0.090 nan 4.420 nan 0.000 0.221 86 P C 1.421 178.774 177.300 0.088 0.000 1.150 86 P CA 0.914 64.058 63.100 0.073 0.000 0.800 86 P CB 0.036 31.762 31.700 0.042 0.000 0.787 87 V N -1.003 118.972 119.914 0.102 0.000 2.283 87 V HA -0.238 3.881 4.120 -0.002 0.000 0.243 87 V C 2.488 178.672 176.094 0.150 0.000 1.039 87 V CA 1.544 63.907 62.300 0.105 0.000 1.016 87 V CB -1.590 30.285 31.823 0.087 0.000 0.650 87 V HN -0.032 nan 8.190 nan 0.000 0.449 88 Y N 1.640 121.970 120.300 0.050 0.000 2.151 88 Y HA -0.304 4.244 4.550 -0.003 0.000 0.284 88 Y C 2.341 178.272 175.900 0.051 0.000 1.166 88 Y CA 2.211 60.345 58.100 0.055 0.000 1.163 88 Y CB -0.308 38.174 38.460 0.037 0.000 0.974 88 Y HN 0.320 nan 8.280 nan 0.000 0.511 89 D N -0.889 119.628 120.400 0.196 0.000 2.144 89 D HA -0.164 4.475 4.640 -0.002 0.000 0.199 89 D C 2.411 178.728 176.300 0.028 0.000 0.984 89 D CA 1.645 55.705 54.000 0.100 0.000 0.834 89 D CB -0.508 40.361 40.800 0.114 0.000 0.955 89 D HN 0.480 nan 8.370 nan 0.000 0.465 90 S N -0.540 115.185 115.700 0.042 0.000 2.515 90 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 90 S C 1.010 175.640 174.600 0.049 0.000 0.987 90 S CA -0.002 58.222 58.200 0.040 0.000 0.936 90 S CB -0.219 63.009 63.200 0.047 0.000 0.766 90 S HN 0.099 nan 8.310 nan 0.000 0.528 91 L N 2.630 123.859 121.223 0.009 0.000 2.416 91 L HA 0.383 4.722 4.340 -0.002 0.000 0.262 91 L C 0.533 177.366 176.870 -0.061 0.000 1.093 91 L CA -0.996 53.856 54.840 0.020 0.000 0.801 91 L CB 0.502 42.550 42.059 -0.020 0.000 1.191 91 L HN 0.374 nan 8.230 nan 0.000 0.459 92 D N 0.756 121.123 120.400 -0.055 0.000 2.377 92 D HA 0.084 4.723 4.640 -0.002 0.000 0.245 92 D C 0.768 176.973 176.300 -0.158 0.000 1.196 92 D CA -0.131 53.811 54.000 -0.096 0.000 0.962 92 D CB 1.389 42.127 40.800 -0.103 0.000 1.127 92 D HN 0.578 nan 8.370 nan 0.000 0.471 93 A N 0.915 123.657 122.820 -0.131 0.000 1.917 93 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 93 A C 2.363 179.840 177.584 -0.177 0.000 1.182 93 A CA 1.815 53.779 52.037 -0.121 0.000 0.633 93 A CB -0.953 18.023 19.000 -0.039 0.000 0.819 93 A HN 0.458 nan 8.150 nan 0.000 0.448 94 V N -0.110 119.632 119.914 -0.286 0.000 2.270 94 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 94 V C 2.594 178.355 176.094 -0.556 0.000 1.043 94 V CA 2.231 64.187 62.300 -0.573 0.000 1.014 94 V CB -0.831 30.552 31.823 -0.734 0.000 0.645 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.349 119.904 120.500 -0.411 0.000 2.148 95 R HA -0.083 4.256 4.340 -0.002 0.000 0.227 95 R C 2.495 178.665 176.300 -0.218 0.000 1.103 95 R CA 1.044 56.945 56.100 -0.332 0.000 0.983 95 R CB -0.309 29.884 30.300 -0.178 0.000 0.874 95 R HN 0.474 nan 8.270 nan 0.000 0.451 96 R N 0.321 120.690 120.500 -0.218 0.000 2.096 96 R HA -0.060 4.279 4.340 -0.002 0.000 0.235 96 R C 2.275 178.539 176.300 -0.060 0.000 1.127 96 R CA 1.336 57.312 56.100 -0.205 0.000 0.968 96 R CB -0.240 29.797 30.300 -0.440 0.000 0.861 96 R HN 0.187 nan 8.270 nan 0.000 0.440 97 A N 0.941 123.683 122.820 -0.129 0.000 1.930 97 A HA -0.070 4.250 4.320 -0.002 0.000 0.217 97 A C 2.303 179.792 177.584 -0.159 0.000 1.175 97 A CA 1.519 53.515 52.037 -0.070 0.000 0.627 97 A CB -0.500 18.516 19.000 0.026 0.000 0.815 97 A HN 0.389 nan 8.150 nan 0.000 0.443 98 A N -0.555 122.038 122.820 -0.379 0.000 1.933 98 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 98 A C 2.092 179.495 177.584 -0.301 0.000 1.175 98 A CA 1.644 53.332 52.037 -0.581 0.000 0.628 98 A CB -0.505 17.602 19.000 -1.488 0.000 0.814 98 A HN 0.636 nan 8.150 nan 0.000 0.444 99 L N -0.246 120.956 121.223 -0.036 0.000 2.156 99 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 99 L C 2.115 179.062 176.870 0.129 0.000 1.095 99 L CA 1.442 56.430 54.840 0.246 0.000 0.770 99 L CB -0.336 41.935 42.059 0.355 0.000 0.914 99 L HN 0.416 nan 8.230 nan 0.000 0.439 100 I N -0.369 120.264 120.570 0.105 0.000 2.226 100 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 100 I C 2.382 178.542 176.117 0.073 0.000 1.100 100 I CA 1.206 62.553 61.300 0.078 0.000 1.374 100 I CB -0.626 37.409 38.000 0.057 0.000 1.057 100 I HN 0.418 nan 8.210 nan 0.000 0.413 101 N N 1.382 120.103 118.700 0.035 0.000 2.043 101 N HA -0.205 4.534 4.740 -0.002 0.000 0.193 101 N C 1.985 177.570 175.510 0.125 0.000 1.037 101 N CA 1.843 54.932 53.050 0.065 0.000 0.851 101 N CB -0.122 38.395 38.487 0.050 0.000 1.027 101 N HN 0.270 nan 8.380 nan 0.000 0.422 102 M N 0.089 119.718 119.600 0.049 0.000 2.108 102 M HA -0.150 4.329 4.480 -0.002 0.000 0.261 102 M C 2.285 178.537 176.300 -0.080 0.000 1.066 102 M CA 1.133 56.370 55.300 -0.104 0.000 1.107 102 M CB -0.293 32.130 32.600 -0.295 0.000 1.356 102 M HN -0.034 nan 8.290 nan 0.000 0.406 103 V N -0.074 119.833 119.914 -0.012 0.000 2.343 103 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 103 V C 2.116 178.241 176.094 0.052 0.000 1.051 103 V CA 1.922 64.217 62.300 -0.008 0.000 1.036 103 V CB -0.701 31.119 31.823 -0.005 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.434 120.368 119.950 -0.026 0.000 2.134 104 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 104 F C 2.557 178.372 175.800 0.025 0.000 1.097 104 F CA 2.397 60.403 58.000 0.010 0.000 1.264 104 F CB -0.149 38.877 39.000 0.044 0.000 1.001 104 F HN 0.133 nan 8.300 nan 0.000 0.479 105 Q N -0.061 119.908 119.800 0.282 0.000 2.062 105 Q HA -0.093 4.247 4.340 -0.002 0.000 0.196 105 Q C 2.011 178.051 176.000 0.067 0.000 0.967 105 Q CA 1.562 57.490 55.803 0.209 0.000 0.832 105 Q CB -0.029 28.872 28.738 0.273 0.000 0.899 105 Q HN 0.518 nan 8.270 nan 0.000 0.442 106 L N -0.710 120.504 121.223 -0.015 0.000 2.463 106 L HA 0.312 4.651 4.340 -0.002 0.000 0.219 106 L C 0.789 177.627 176.870 -0.054 0.000 1.088 106 L CA 0.318 55.126 54.840 -0.054 0.000 0.849 106 L CB 0.422 42.366 42.059 -0.192 0.000 1.012 106 L HN 0.379 nan 8.230 nan 0.000 0.468 107 G N 0.762 109.520 108.800 -0.071 0.000 2.692 107 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.686 107 G C 0.291 175.152 174.900 -0.065 0.000 1.243 107 G CA 0.016 45.073 45.100 -0.072 0.000 0.782 107 G HN 0.237 nan 8.290 nan 0.000 0.625 108 E N -0.226 119.939 120.200 -0.058 0.000 2.070 108 E HA -0.214 4.135 4.350 -0.002 0.000 0.197 108 E C 2.493 179.074 176.600 -0.033 0.000 1.004 108 E CA 2.474 58.844 56.400 -0.049 0.000 0.805 108 E CB -0.233 29.439 29.700 -0.047 0.000 0.744 108 E HN 0.699 nan 8.360 nan 0.000 0.451 109 T N -0.431 114.109 114.554 -0.024 0.000 2.746 109 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 109 T C 1.865 176.578 174.700 0.021 0.000 1.039 109 T CA 1.112 63.210 62.100 -0.003 0.000 1.142 109 T CB -0.767 68.097 68.868 -0.006 0.000 0.866 109 T HN 0.374 nan 8.240 nan 0.000 0.444 110 G N 1.329 110.139 108.800 0.016 0.000 2.421 110 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.216 110 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.216 110 G C 1.701 176.651 174.900 0.083 0.000 1.171 110 G CA 0.950 46.088 45.100 0.064 0.000 0.775 110 G HN 0.452 nan 8.290 nan 0.000 0.543 111 V N 1.687 121.558 119.914 -0.072 0.000 2.307 111 V HA -0.093 4.026 4.120 -0.002 0.000 0.245 111 V C 3.329 179.420 176.094 -0.005 0.000 1.045 111 V CA 1.813 64.001 62.300 -0.188 0.000 1.024 111 V CB -0.989 30.688 31.823 -0.244 0.000 0.651 111 V HN 0.461 nan 8.190 nan 0.000 0.449 112 A N 0.726 123.555 122.820 0.016 0.000 2.084 112 A HA -0.154 4.165 4.320 -0.002 0.000 0.221 112 A C 2.234 179.872 177.584 0.091 0.000 1.161 112 A CA 1.871 53.932 52.037 0.041 0.000 0.653 112 A CB -0.978 18.033 19.000 0.019 0.000 0.802 112 A HN 0.588 nan 8.150 nan 0.000 0.457 113 G N -2.378 106.514 108.800 0.153 0.000 2.813 113 G HA2 0.158 4.117 3.960 -0.002 0.000 0.209 113 G HA3 0.158 4.117 3.960 -0.002 0.000 0.209 113 G C 0.394 175.398 174.900 0.172 0.000 1.150 113 G CA -0.030 45.158 45.100 0.146 0.000 0.785 113 G HN 0.367 nan 8.290 nan 0.000 0.535 114 F N 1.925 121.854 119.950 -0.035 0.000 2.913 114 F HA 0.243 4.768 4.527 -0.003 0.000 0.306 114 F C 2.068 177.847 175.800 -0.035 0.000 1.205 114 F CA -0.633 57.347 58.000 -0.034 0.000 1.359 114 F CB -0.636 38.329 39.000 -0.058 0.000 1.260 114 F HN -0.069 nan 8.300 nan 0.000 0.545 115 T N 0.112 114.723 114.554 0.095 0.000 2.635 115 T HA -0.316 4.033 4.350 -0.002 0.000 0.265 115 T C 2.090 176.807 174.700 0.028 0.000 1.058 115 T CA 2.186 64.314 62.100 0.046 0.000 1.162 115 T CB -0.110 68.766 68.868 0.013 0.000 0.859 115 T HN 0.359 nan 8.240 nan 0.000 0.449 116 N N 0.627 119.335 118.700 0.013 0.000 2.120 116 N HA -0.031 4.708 4.740 -0.002 0.000 0.188 116 N C 2.201 177.717 175.510 0.010 0.000 1.024 116 N CA 1.192 54.242 53.050 -0.000 0.000 0.852 116 N CB -0.499 37.978 38.487 -0.017 0.000 1.003 116 N HN 0.327 nan 8.380 nan 0.000 0.424 117 S N 1.333 117.062 115.700 0.049 0.000 2.383 117 S HA 0.068 4.537 4.470 -0.002 0.000 0.227 117 S C 2.179 176.771 174.600 -0.014 0.000 1.026 117 S CA 0.423 58.648 58.200 0.041 0.000 0.981 117 S CB -0.184 63.097 63.200 0.135 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.211 122.440 121.223 0.011 0.000 2.012 118 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 118 L C 2.783 179.639 176.870 -0.022 0.000 1.073 118 L CA 1.485 56.318 54.840 -0.012 0.000 0.748 118 L CB -0.464 41.606 42.059 0.019 0.000 0.891 118 L HN 0.282 nan 8.230 nan 0.000 0.431 119 R N -0.004 120.485 120.500 -0.018 0.000 2.096 119 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 119 R C 2.294 178.557 176.300 -0.061 0.000 1.127 119 R CA 1.543 57.623 56.100 -0.032 0.000 0.968 119 R CB -0.148 30.136 30.300 -0.026 0.000 0.861 119 R HN 0.229 nan 8.270 nan 0.000 0.440 120 M N 0.341 119.902 119.600 -0.066 0.000 2.099 120 M HA -0.110 4.369 4.480 -0.002 0.000 0.262 120 M C 2.082 178.296 176.300 -0.144 0.000 1.067 120 M CA 1.518 56.759 55.300 -0.098 0.000 1.124 120 M CB 0.001 32.564 32.600 -0.063 0.000 1.353 120 M HN 0.177 nan 8.290 nan 0.000 0.410 121 L N -0.831 120.337 121.223 -0.092 0.000 2.046 121 L HA -0.265 4.074 4.340 -0.002 0.000 0.208 121 L C 2.523 179.340 176.870 -0.088 0.000 1.077 121 L CA 1.431 56.248 54.840 -0.038 0.000 0.747 121 L CB -0.706 41.336 42.059 -0.029 0.000 0.896 121 L HN 0.414 nan 8.230 nan 0.000 0.432 122 Q N -0.173 119.586 119.800 -0.069 0.000 2.135 122 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 122 Q C 2.013 177.933 176.000 -0.133 0.000 0.981 122 Q CA 1.465 57.232 55.803 -0.060 0.000 0.856 122 Q CB 0.093 28.811 28.738 -0.033 0.000 0.902 122 Q HN 0.557 nan 8.270 nan 0.000 0.425 123 Q N -0.242 119.444 119.800 -0.190 0.000 2.444 123 Q HA -0.009 4.330 4.340 -0.002 0.000 0.206 123 Q C -0.370 175.393 176.000 -0.395 0.000 0.948 123 Q CA 0.272 55.939 55.803 -0.226 0.000 0.946 123 Q CB 0.401 29.027 28.738 -0.187 0.000 1.027 123 Q HN 0.202 nan 8.270 nan 0.000 0.513 124 K N 0.081 120.073 120.400 -0.681 0.000 3.192 124 K HA -0.194 4.125 4.320 -0.002 0.000 0.278 124 K C -0.616 175.140 176.600 -1.407 0.000 1.164 124 K CA 0.528 55.940 56.287 -1.460 0.000 0.816 124 K CB -1.411 30.554 32.500 -0.892 0.000 1.256 124 K HN 0.237 nan 8.250 nan 0.000 0.497 125 R N 0.490 120.500 120.500 -0.816 0.000 3.235 125 R HA 0.100 4.439 4.340 -0.002 0.000 0.232 125 R C 0.763 176.916 176.300 -0.245 0.000 1.475 125 R CA -0.314 55.520 56.100 -0.444 0.000 1.405 125 R CB -0.237 29.921 30.300 -0.237 0.000 1.266 125 R HN 0.274 nan 8.270 nan 0.000 0.650 126 W N 0.768 122.069 121.300 0.002 0.000 2.317 126 W HA -0.220 4.440 4.660 -0.000 0.000 0.318 126 W C 1.280 177.811 176.519 0.021 0.000 1.227 126 W CA 0.545 57.901 57.345 0.017 0.000 1.269 126 W CB -0.115 29.364 29.460 0.032 0.000 1.155 126 W HN 0.364 nan 8.180 nan 0.000 0.484 127 D N 0.122 120.662 120.400 0.233 0.000 2.144 127 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 127 D C 1.797 178.150 176.300 0.088 0.000 0.984 127 D CA 1.543 55.627 54.000 0.140 0.000 0.834 127 D CB -0.511 40.350 40.800 0.101 0.000 0.955 127 D HN 0.303 nan 8.370 nan 0.000 0.465 128 E N 0.389 120.622 120.200 0.054 0.000 2.072 128 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 128 E C 2.092 178.711 176.600 0.032 0.000 0.985 128 E CA 0.969 57.382 56.400 0.021 0.000 0.801 128 E CB -0.063 29.627 29.700 -0.016 0.000 0.750 128 E HN 0.209 nan 8.360 nan 0.000 0.452 129 A N 1.439 124.289 122.820 0.050 0.000 1.933 129 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 129 A C 2.376 180.010 177.584 0.083 0.000 1.175 129 A CA 1.578 53.644 52.037 0.049 0.000 0.628 129 A CB -0.614 18.418 19.000 0.054 0.000 0.814 129 A HN 0.290 nan 8.150 nan 0.000 0.444 130 A N -0.615 122.277 122.820 0.120 0.000 1.902 130 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 130 A C 2.244 179.869 177.584 0.069 0.000 1.181 130 A CA 1.786 53.902 52.037 0.131 0.000 0.623 130 A CB -0.903 18.182 19.000 0.141 0.000 0.818 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 V N 0.982 120.918 119.914 0.037 0.000 2.295 131 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 131 V C 2.504 178.590 176.094 -0.013 0.000 1.049 131 V CA 2.155 64.450 62.300 -0.009 0.000 1.024 131 V CB -0.847 30.972 31.823 -0.006 0.000 0.648 131 V HN 0.737 nan 8.190 nan 0.000 0.447 132 N N 0.084 118.795 118.700 0.018 0.000 2.166 132 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 132 N C 1.866 177.426 175.510 0.083 0.000 1.019 132 N CA 1.353 54.418 53.050 0.026 0.000 0.856 132 N CB -0.073 38.431 38.487 0.028 0.000 0.993 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.740 122.061 121.223 0.163 0.000 2.191 133 L HA -0.099 4.240 4.340 -0.002 0.000 0.212 133 L C 2.453 179.525 176.870 0.336 0.000 1.103 133 L CA 0.945 56.007 54.840 0.370 0.000 0.769 133 L CB -0.300 42.030 42.059 0.451 0.000 0.908 133 L HN 0.172 nan 8.230 nan 0.000 0.438 134 A N -0.543 122.291 122.820 0.024 0.000 2.066 134 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 134 A C 1.289 178.728 177.584 -0.242 0.000 1.157 134 A CA 0.698 52.507 52.037 -0.380 0.000 0.670 134 A CB -0.186 18.378 19.000 -0.726 0.000 0.804 134 A HN 0.243 nan 8.150 nan 0.000 0.453 135 K N 1.907 122.270 120.400 -0.060 0.000 2.307 135 K HA 0.254 4.573 4.320 -0.002 0.000 0.240 135 K C -0.712 175.910 176.600 0.036 0.000 1.214 135 K CA 0.253 56.527 56.287 -0.022 0.000 1.149 135 K CB -0.202 32.276 32.500 -0.036 0.000 1.668 135 K HN 0.514 nan 8.250 nan 0.000 0.314 136 S N -0.906 114.876 115.700 0.137 0.000 2.565 136 S HA 0.256 4.725 4.470 -0.002 0.000 0.269 136 S C 0.482 175.240 174.600 0.264 0.000 1.153 136 S CA -1.161 57.147 58.200 0.179 0.000 0.835 136 S CB 1.943 65.352 63.200 0.348 0.000 1.122 136 S HN 0.516 nan 8.310 nan 0.000 0.462 137 R N -0.195 120.442 120.500 0.228 0.000 2.096 137 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 137 R C 1.826 178.316 176.300 0.316 0.000 1.127 137 R CA 1.904 58.138 56.100 0.223 0.000 0.968 137 R CB -0.443 29.966 30.300 0.181 0.000 0.861 137 R HN 0.789 nan 8.270 nan 0.000 0.440 138 W N 0.751 122.188 121.300 0.227 0.000 2.318 138 W HA -0.313 4.346 4.660 -0.000 0.000 0.313 138 W C 1.838 178.488 176.519 0.217 0.000 1.221 138 W CA 1.920 59.408 57.345 0.239 0.000 1.266 138 W CB -0.957 28.714 29.460 0.352 0.000 1.150 138 W HN 0.200 nan 8.180 nan 0.000 0.496 139 Y N 1.588 121.886 120.300 -0.003 0.000 2.181 139 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 139 Y C 2.162 177.972 175.900 -0.150 0.000 1.146 139 Y CA 2.712 60.635 58.100 -0.294 0.000 1.164 139 Y CB -0.969 37.433 38.460 -0.097 0.000 0.982 139 Y HN 0.031 nan 8.280 nan 0.000 0.515 140 N N -0.625 118.126 118.700 0.084 0.000 2.188 140 N HA -0.174 4.565 4.740 -0.002 0.000 0.184 140 N C 1.666 177.137 175.510 -0.064 0.000 1.018 140 N CA 1.416 54.475 53.050 0.015 0.000 0.858 140 N CB -0.087 38.465 38.487 0.110 0.000 0.989 140 N HN 0.336 nan 8.380 nan 0.000 0.426 141 Q N -0.498 119.290 119.800 -0.020 0.000 2.163 141 Q HA 0.055 4.394 4.340 -0.002 0.000 0.198 141 Q C 0.448 176.400 176.000 -0.080 0.000 0.954 141 Q CA 1.038 56.828 55.803 -0.022 0.000 0.851 141 Q CB 0.063 28.831 28.738 0.050 0.000 0.928 141 Q HN 0.441 nan 8.270 nan 0.000 0.459 142 T N -1.881 112.582 114.554 -0.152 0.000 3.410 142 T HA 0.291 4.640 4.350 -0.002 0.000 0.328 142 T C -2.290 172.173 174.700 -0.395 0.000 1.567 142 T CA -1.599 60.385 62.100 -0.194 0.000 1.626 142 T CB 1.345 70.167 68.868 -0.077 0.000 0.939 142 T HN -0.109 nan 8.240 nan 0.000 0.656 143 P HA -0.109 nan 4.420 nan 0.000 0.215 143 P C 1.276 178.297 177.300 -0.464 0.000 1.153 143 P CA 1.159 63.835 63.100 -0.707 0.000 0.853 143 P CB 0.210 31.521 31.700 -0.648 0.000 0.788 144 N N -0.218 118.313 118.700 -0.281 0.000 2.084 144 N HA -0.140 4.599 4.740 -0.002 0.000 0.190 144 N C 2.022 177.428 175.510 -0.173 0.000 1.030 144 N CA 0.955 53.889 53.050 -0.193 0.000 0.849 144 N CB -0.794 37.612 38.487 -0.135 0.000 1.012 144 N HN 0.165 nan 8.380 nan 0.000 0.423 145 R N 0.905 121.315 120.500 -0.150 0.000 2.070 145 R HA -0.031 4.308 4.340 -0.002 0.000 0.233 145 R C 2.049 178.287 176.300 -0.103 0.000 1.137 145 R CA 1.436 57.496 56.100 -0.067 0.000 0.945 145 R CB -0.287 30.032 30.300 0.033 0.000 0.845 145 R HN 0.186 nan 8.270 nan 0.000 0.430 146 A N 1.172 123.772 122.820 -0.366 0.000 1.908 146 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 146 A C 2.065 179.528 177.584 -0.201 0.000 1.181 146 A CA 1.827 53.466 52.037 -0.663 0.000 0.627 146 A CB -0.374 17.797 19.000 -1.382 0.000 0.818 146 A HN 0.321 nan 8.150 nan 0.000 0.445 147 K N -0.690 119.631 120.400 -0.133 0.000 2.097 147 K HA -0.103 4.216 4.320 -0.002 0.000 0.206 147 K C 2.332 178.936 176.600 0.007 0.000 1.049 147 K CA 1.465 57.758 56.287 0.010 0.000 0.933 147 K CB -0.148 32.335 32.500 -0.030 0.000 0.717 147 K HN 0.432 nan 8.250 nan 0.000 0.442 148 R N -0.007 120.461 120.500 -0.052 0.000 2.066 148 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 148 R C 2.218 178.581 176.300 0.106 0.000 1.131 148 R CA 1.366 57.409 56.100 -0.095 0.000 0.955 148 R CB -0.408 29.679 30.300 -0.355 0.000 0.851 148 R HN 0.022 nan 8.270 nan 0.000 0.432 149 V N 1.500 121.536 119.914 0.202 0.000 2.295 149 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 149 V C 2.281 178.520 176.094 0.242 0.000 1.049 149 V CA 1.762 64.214 62.300 0.254 0.000 1.024 149 V CB -0.400 31.692 31.823 0.448 0.000 0.648 149 V HN 0.283 nan 8.190 nan 0.000 0.447 150 I N -0.011 120.769 120.570 0.349 0.000 2.286 150 I HA -0.225 3.945 4.170 -0.002 0.000 0.248 150 I C 2.480 178.748 176.117 0.252 0.000 1.115 150 I CA 1.722 63.263 61.300 0.402 0.000 1.392 150 I CB -0.570 37.617 38.000 0.312 0.000 1.065 150 I HN 0.317 nan 8.210 nan 0.000 0.418 151 T N -0.138 114.502 114.554 0.143 0.000 2.867 151 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 151 T C 1.893 176.605 174.700 0.021 0.000 1.057 151 T CA 1.761 63.907 62.100 0.075 0.000 1.136 151 T CB -0.224 68.668 68.868 0.040 0.000 0.874 151 T HN 0.368 nan 8.240 nan 0.000 0.466 152 T N 1.635 116.186 114.554 -0.005 0.000 2.777 152 T HA -0.012 4.337 4.350 -0.002 0.000 0.266 152 T C 1.517 176.075 174.700 -0.237 0.000 1.040 152 T CA 0.911 62.912 62.100 -0.165 0.000 1.141 152 T CB -0.418 68.322 68.868 -0.213 0.000 0.868 152 T HN 0.256 nan 8.240 nan 0.000 0.444 153 F N 1.309 121.199 119.950 -0.101 0.000 2.186 153 F HA 0.104 4.631 4.527 -0.001 0.000 0.299 153 F C 2.552 178.204 175.800 -0.247 0.000 1.090 153 F CA 0.566 58.473 58.000 -0.155 0.000 1.307 153 F CB -0.363 38.658 39.000 0.035 0.000 1.019 153 F HN -0.019 nan 8.300 nan 0.000 0.489 154 R N -0.216 120.338 120.500 0.090 0.000 2.073 154 R HA -0.115 4.224 4.340 -0.002 0.000 0.229 154 R C 2.136 178.348 176.300 -0.146 0.000 1.120 154 R CA 1.919 58.045 56.100 0.043 0.000 0.967 154 R CB -0.329 30.033 30.300 0.104 0.000 0.862 154 R HN 0.399 nan 8.270 nan 0.000 0.436 155 T N -4.365 110.088 114.554 -0.169 0.000 3.037 155 T HA 0.162 4.511 4.350 -0.002 0.000 0.252 155 T C 1.316 175.834 174.700 -0.304 0.000 1.073 155 T CA 0.604 62.589 62.100 -0.193 0.000 1.091 155 T CB 0.633 69.438 68.868 -0.106 0.000 0.935 155 T HN 0.367 nan 8.240 nan 0.000 0.488 156 G N 1.785 110.340 108.800 -0.409 0.000 2.168 156 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.257 156 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.257 156 G C 0.280 174.953 174.900 -0.379 0.000 0.997 156 G CA 0.934 45.769 45.100 -0.442 0.000 0.708 156 G HN 1.240 nan 8.290 nan 0.000 0.520 157 T N -4.778 109.582 114.554 -0.323 0.000 2.910 157 T HA 0.591 4.940 4.350 -0.002 0.000 0.287 157 T C 0.411 174.948 174.700 -0.273 0.000 1.050 157 T CA -0.431 61.511 62.100 -0.263 0.000 1.011 157 T CB 1.364 70.178 68.868 -0.090 0.000 1.195 157 T HN 0.266 nan 8.240 nan 0.000 0.540 158 W N 0.180 121.479 121.300 -0.002 0.000 3.330 158 W HA 0.241 4.900 4.660 -0.001 0.000 0.348 158 W C 0.948 177.529 176.519 0.104 0.000 1.205 158 W CA -0.559 56.819 57.345 0.055 0.000 1.841 158 W CB 0.077 29.548 29.460 0.019 0.000 1.084 158 W HN 0.726 nan 8.180 nan 0.000 0.665 159 D N 0.994 121.521 120.400 0.212 0.000 2.191 159 D HA -0.257 4.382 4.640 -0.002 0.000 0.195 159 D C 2.155 178.525 176.300 0.116 0.000 1.003 159 D CA 1.887 55.969 54.000 0.137 0.000 0.867 159 D CB -0.610 40.230 40.800 0.066 0.000 0.926 159 D HN 0.220 nan 8.370 nan 0.000 0.450 160 A N -0.847 122.041 122.820 0.113 0.000 2.209 160 A HA -0.089 4.230 4.320 -0.002 0.000 0.212 160 A C 1.176 178.634 177.584 -0.209 0.000 1.158 160 A CA 0.598 52.599 52.037 -0.059 0.000 0.742 160 A CB -0.402 18.517 19.000 -0.134 0.000 0.790 160 A HN 0.277 nan 8.150 nan 0.000 0.472 161 Y N -0.446 119.919 120.300 0.108 0.000 2.481 161 Y HA 0.257 4.806 4.550 -0.002 0.000 0.247 161 Y C 0.926 176.849 175.900 0.039 0.000 1.151 161 Y CA -0.117 58.031 58.100 0.081 0.000 1.238 161 Y CB 0.445 38.979 38.460 0.123 0.000 1.179 161 Y HN 0.104 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.154 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543