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 224l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDSVRRAALI DATA SEQUENCE NMVFQMGETG 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 0.000 175.720 176.300 -0.967 0.000 1.140 1 M CA 0.000 54.725 55.300 -0.959 0.000 0.988 1 M CB 0.000 31.606 32.600 -1.656 0.000 1.302 2 N N 2.407 120.670 118.700 -0.728 0.000 2.972 2 N HA 0.519 5.258 4.740 -0.001 0.000 0.262 2 N C -0.063 175.296 175.510 -0.252 0.000 1.478 2 N CA -0.821 52.027 53.050 -0.336 0.000 0.841 2 N CB 0.355 38.792 38.487 -0.083 0.000 1.512 2 N HN 0.566 nan 8.380 nan 0.000 0.548 3 I N -0.231 120.298 120.570 -0.067 0.000 2.208 3 I HA -0.058 4.111 4.170 -0.001 0.000 0.245 3 I C 1.244 177.235 176.117 -0.211 0.000 1.097 3 I CA 1.438 62.648 61.300 -0.150 0.000 1.363 3 I CB -0.594 37.277 38.000 -0.215 0.000 1.051 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 F N 0.916 120.787 119.950 -0.133 0.000 2.102 4 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 4 F C 2.510 178.347 175.800 0.061 0.000 1.105 4 F CA 1.888 59.854 58.000 -0.056 0.000 1.239 4 F CB -0.718 38.225 39.000 -0.095 0.000 0.991 4 F HN 0.134 nan 8.300 nan 0.000 0.474 5 E N -0.276 119.987 120.200 0.105 0.000 2.150 5 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 5 E C 2.185 178.729 176.600 -0.094 0.000 0.985 5 E CA 1.012 57.407 56.400 -0.009 0.000 0.814 5 E CB -0.240 29.383 29.700 -0.128 0.000 0.752 5 E HN 0.434 nan 8.360 nan 0.000 0.466 6 M N 0.639 120.109 119.600 -0.217 0.000 2.099 6 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 6 M C 2.027 178.234 176.300 -0.154 0.000 1.067 6 M CA 1.504 56.583 55.300 -0.368 0.000 1.124 6 M CB 0.050 32.393 32.600 -0.428 0.000 1.353 6 M HN 0.126 nan 8.290 nan 0.000 0.410 7 L N -0.250 120.921 121.223 -0.088 0.000 2.141 7 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 7 L C 2.576 179.409 176.870 -0.062 0.000 1.094 7 L CA 0.920 55.713 54.840 -0.078 0.000 0.763 7 L CB -0.553 41.397 42.059 -0.181 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.764 121.255 120.500 -0.016 0.000 2.115 8 R HA -0.116 4.223 4.340 -0.001 0.000 0.230 8 R C 1.984 178.261 176.300 -0.039 0.000 1.111 8 R CA 1.482 57.520 56.100 -0.104 0.000 0.976 8 R CB -0.384 29.887 30.300 -0.050 0.000 0.870 8 R HN 0.271 nan 8.270 nan 0.000 0.445 9 I N 0.365 120.951 120.570 0.026 0.000 2.286 9 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 9 I C 1.307 177.483 176.117 0.099 0.000 1.104 9 I CA 1.329 62.679 61.300 0.082 0.000 1.397 9 I CB -0.180 37.935 38.000 0.192 0.000 1.072 9 I HN 0.176 nan 8.210 nan 0.000 0.417 10 D N 0.379 120.858 120.400 0.131 0.000 2.183 10 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 10 D C 2.006 178.364 176.300 0.096 0.000 0.969 10 D CA 1.015 55.097 54.000 0.137 0.000 0.842 10 D CB 0.007 40.925 40.800 0.197 0.000 0.957 10 D HN 0.349 nan 8.370 nan 0.000 0.484 11 E N 0.029 120.263 120.200 0.057 0.000 2.340 11 E HA 0.221 4.571 4.350 -0.001 0.000 0.198 11 E C 1.373 177.986 176.600 0.021 0.000 0.961 11 E CA 0.459 56.905 56.400 0.077 0.000 0.905 11 E CB 0.769 30.520 29.700 0.084 0.000 0.884 11 E HN 0.174 nan 8.360 nan 0.000 0.491 12 G N 1.645 110.423 108.800 -0.036 0.000 2.796 12 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.226 12 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.226 12 G C -0.923 173.919 174.900 -0.096 0.000 1.381 12 G CA -0.108 44.950 45.100 -0.070 0.000 0.867 12 G HN 0.183 nan 8.290 nan 0.000 0.552 13 L N 0.051 121.213 121.223 -0.102 0.000 2.409 13 L HA 0.887 5.227 4.340 -0.001 0.000 0.272 13 L C -0.050 176.764 176.870 -0.092 0.000 0.980 13 L CA -0.679 54.111 54.840 -0.083 0.000 0.826 13 L CB 1.681 43.697 42.059 -0.072 0.000 1.268 13 L HN 0.805 nan 8.230 nan 0.000 0.407 14 R N 5.822 126.288 120.500 -0.057 0.000 2.538 14 R HA 0.453 4.792 4.340 -0.001 0.000 0.292 14 R C -0.236 176.101 176.300 0.061 0.000 1.008 14 R CA -0.723 55.338 56.100 -0.065 0.000 0.896 14 R CB 1.758 31.887 30.300 -0.285 0.000 1.187 14 R HN 0.701 nan 8.270 nan 0.000 0.440 15 L N 1.132 122.381 121.223 0.043 0.000 2.611 15 L HA 0.188 4.527 4.340 -0.001 0.000 0.229 15 L C 0.340 177.258 176.870 0.081 0.000 1.137 15 L CA 0.325 55.200 54.840 0.060 0.000 0.901 15 L CB -0.289 41.789 42.059 0.031 0.000 1.098 15 L HN 0.337 nan 8.230 nan 0.000 0.456 16 K N 0.732 121.202 120.400 0.116 0.000 2.426 16 K HA 0.447 4.766 4.320 -0.001 0.000 0.251 16 K C -0.456 176.270 176.600 0.210 0.000 0.941 16 K CA -0.618 55.742 56.287 0.122 0.000 0.808 16 K CB 1.477 34.029 32.500 0.086 0.000 1.265 16 K HN -0.115 nan 8.250 nan 0.000 0.432 17 I N 5.261 125.921 120.570 0.150 0.000 2.826 17 I HA -0.043 4.126 4.170 -0.001 0.000 0.295 17 I C -0.075 176.203 176.117 0.268 0.000 1.213 17 I CA 0.638 62.029 61.300 0.152 0.000 1.436 17 I CB -0.246 37.772 38.000 0.029 0.000 1.348 17 I HN 0.646 nan 8.210 nan 0.000 0.570 18 Y N 4.549 124.947 120.300 0.164 0.000 2.715 18 Y HA 0.654 5.204 4.550 -0.001 0.000 0.331 18 Y C -1.145 174.868 175.900 0.188 0.000 1.197 18 Y CA -1.632 56.560 58.100 0.154 0.000 1.079 18 Y CB 0.912 39.427 38.460 0.092 0.000 1.298 18 Y HN 0.240 nan 8.280 nan 0.000 0.477 19 K N 1.990 122.495 120.400 0.176 0.000 2.206 19 K HA 0.234 4.553 4.320 -0.001 0.000 0.264 19 K C -0.998 175.634 176.600 0.054 0.000 0.967 19 K CA -0.864 55.406 56.287 -0.027 0.000 0.844 19 K CB 1.318 33.768 32.500 -0.082 0.000 1.099 19 K HN 0.836 nan 8.250 nan 0.000 0.441 20 D N 0.885 121.246 120.400 -0.065 0.000 2.356 20 D HA -0.039 4.600 4.640 -0.001 0.000 0.258 20 D C 0.851 177.172 176.300 0.035 0.000 1.279 20 D CA -0.114 53.927 54.000 0.068 0.000 1.016 20 D CB 0.150 40.988 40.800 0.063 0.000 1.107 20 D HN 0.287 nan 8.370 nan 0.000 0.544 21 T N -1.050 113.540 114.554 0.059 0.000 2.849 21 T HA -0.107 4.242 4.350 -0.001 0.000 0.270 21 T C 1.017 175.684 174.700 -0.056 0.000 1.066 21 T CA 1.122 63.234 62.100 0.021 0.000 1.130 21 T CB -0.116 68.791 68.868 0.065 0.000 0.864 21 T HN 0.346 nan 8.240 nan 0.000 0.481 22 E N -0.409 119.716 120.200 -0.126 0.000 2.474 22 E HA 0.239 4.588 4.350 -0.001 0.000 0.195 22 E C 1.484 177.746 176.600 -0.564 0.000 1.039 22 E CA 0.449 56.668 56.400 -0.302 0.000 0.881 22 E CB 0.433 29.933 29.700 -0.332 0.000 0.970 22 E HN 0.539 nan 8.360 nan 0.000 0.486 23 G N 1.078 109.630 108.800 -0.413 0.000 2.157 23 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.239 23 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.239 23 G C -0.211 174.388 174.900 -0.501 0.000 0.982 23 G CA -0.063 44.781 45.100 -0.426 0.000 0.650 23 G HN 0.169 nan 8.290 nan 0.000 0.527 24 Y N -0.322 119.867 120.300 -0.185 0.000 2.320 24 Y HA 0.627 5.176 4.550 -0.001 0.000 0.324 24 Y C 0.714 176.469 175.900 -0.240 0.000 1.190 24 Y CA -1.670 56.295 58.100 -0.225 0.000 1.215 24 Y CB 0.450 38.836 38.460 -0.123 0.000 1.221 24 Y HN 0.128 nan 8.280 nan 0.000 0.486 25 Y N 1.637 121.980 120.300 0.072 0.000 2.677 25 Y HA 0.183 4.732 4.550 -0.001 0.000 0.335 25 Y C 0.579 176.396 175.900 -0.138 0.000 1.162 25 Y CA 0.007 58.075 58.100 -0.054 0.000 1.483 25 Y CB -0.208 38.244 38.460 -0.013 0.000 1.209 25 Y HN 0.559 nan 8.280 nan 0.000 0.528 26 T N 4.630 119.089 114.554 -0.159 0.000 2.887 26 T HA 0.743 5.092 4.350 -0.001 0.000 0.292 26 T C -1.025 173.492 174.700 -0.305 0.000 1.087 26 T CA -0.748 61.155 62.100 -0.328 0.000 1.009 26 T CB 2.095 70.611 68.868 -0.587 0.000 1.203 26 T HN 0.494 nan 8.240 nan 0.000 0.518 27 I N -0.623 119.941 120.570 -0.011 0.000 3.066 27 I HA 0.527 4.697 4.170 -0.001 0.000 0.307 27 I C 0.586 176.890 176.117 0.313 0.000 1.366 27 I CA 0.140 61.572 61.300 0.220 0.000 0.972 27 I CB 1.649 39.746 38.000 0.161 0.000 1.307 27 I HN 0.896 nan 8.210 nan 0.000 0.470 28 G N 4.468 113.434 108.800 0.277 0.000 2.583 28 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.292 28 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.292 28 G C -0.134 174.864 174.900 0.164 0.000 1.203 28 G CA 0.396 45.603 45.100 0.179 0.000 0.987 28 G HN 0.678 nan 8.290 nan 0.000 0.554 29 I N 2.673 123.298 120.570 0.092 0.000 2.234 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.287 29 I C 1.422 177.675 176.117 0.226 0.000 1.131 29 I CA 0.952 62.225 61.300 -0.045 0.000 1.335 29 I CB 0.220 37.839 38.000 -0.635 0.000 1.511 29 I HN 1.767 nan 8.210 nan 0.000 0.588 30 G N 2.675 111.670 108.800 0.325 0.000 2.179 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G C 0.210 175.269 174.900 0.265 0.000 1.010 30 G CA -0.006 45.323 45.100 0.382 0.000 0.736 30 G HN 0.724 nan 8.290 nan 0.000 0.513 31 H N -0.207 118.960 119.070 0.160 0.000 3.004 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.267 31 H C 0.781 176.106 175.328 -0.005 0.000 1.165 31 H CA -0.757 55.328 56.048 0.061 0.000 1.450 31 H CB 0.221 30.042 29.762 0.097 0.000 1.488 31 H HN 0.381 nan 8.280 nan 0.000 0.478 32 L N 5.327 126.300 121.223 -0.416 0.000 2.499 32 L HA 0.008 4.347 4.340 -0.001 0.000 0.273 32 L C -0.073 176.592 176.870 -0.342 0.000 1.195 32 L CA 0.583 55.240 54.840 -0.305 0.000 0.882 32 L CB 0.278 42.180 42.059 -0.261 0.000 1.133 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 2.801 123.949 121.223 -0.125 0.000 2.262 33 L HA 0.257 4.597 4.340 -0.001 0.000 0.197 33 L C 0.768 177.614 176.870 -0.041 0.000 1.073 33 L CA 0.692 55.509 54.840 -0.039 0.000 0.800 33 L CB 0.097 42.187 42.059 0.052 0.000 0.987 33 L HN 0.779 nan 8.230 nan 0.000 0.470 34 T N -1.858 112.689 114.554 -0.011 0.000 2.885 34 T HA 0.231 4.580 4.350 -0.001 0.000 0.322 34 T C -0.258 174.407 174.700 -0.058 0.000 1.387 34 T CA -0.610 61.476 62.100 -0.024 0.000 1.041 34 T CB 1.805 70.697 68.868 0.040 0.000 1.287 34 T HN -0.028 nan 8.240 nan 0.000 0.491 35 K N 1.093 121.393 120.400 -0.167 0.000 2.393 35 K HA 0.188 4.507 4.320 -0.001 0.000 0.193 35 K C 1.021 177.636 176.600 0.026 0.000 1.026 35 K CA -0.030 56.072 56.287 -0.308 0.000 1.064 35 K CB 0.323 32.493 32.500 -0.551 0.000 0.833 35 K HN 0.583 nan 8.250 nan 0.000 0.521 36 S N 1.432 117.168 115.700 0.060 0.000 2.579 36 S HA 0.104 4.574 4.470 -0.001 0.000 0.275 36 S C -1.915 172.797 174.600 0.188 0.000 1.345 36 S CA -1.126 57.139 58.200 0.108 0.000 1.031 36 S CB 0.795 64.041 63.200 0.078 0.000 0.892 36 S HN -0.119 nan 8.310 nan 0.000 0.529 37 P HA 0.141 nan 4.420 nan 0.000 0.245 37 P C -0.034 177.440 177.300 0.291 0.000 1.212 37 P CA 0.273 63.469 63.100 0.161 0.000 0.774 37 P CB 0.076 31.831 31.700 0.091 0.000 0.999 38 S N 0.292 116.143 115.700 0.252 0.000 2.452 38 S HA 0.201 4.671 4.470 -0.001 0.000 0.284 38 S C 0.967 175.610 174.600 0.072 0.000 1.171 38 S CA -0.682 57.620 58.200 0.169 0.000 1.064 38 S CB 0.192 63.438 63.200 0.076 0.000 0.967 38 S HN -0.100 nan 8.310 nan 0.000 0.484 39 L N 5.899 127.084 121.223 -0.064 0.000 2.217 39 L HA 0.133 4.472 4.340 -0.001 0.000 0.211 39 L C 1.717 178.428 176.870 -0.266 0.000 1.107 39 L CA 1.720 56.287 54.840 -0.455 0.000 0.783 39 L CB -0.616 41.259 42.059 -0.307 0.000 0.919 39 L HN 0.621 nan 8.230 nan 0.000 0.442 40 N N 0.106 118.737 118.700 -0.116 0.000 2.250 40 N HA -0.008 4.731 4.740 -0.001 0.000 0.181 40 N C 1.847 177.317 175.510 -0.066 0.000 1.017 40 N CA 1.279 54.282 53.050 -0.078 0.000 0.866 40 N CB -0.181 38.285 38.487 -0.036 0.000 0.985 40 N HN 0.494 nan 8.380 nan 0.000 0.429 41 A N 0.787 123.580 122.820 -0.044 0.000 1.972 41 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 41 A C 2.287 179.846 177.584 -0.042 0.000 1.169 41 A CA 1.857 53.882 52.037 -0.021 0.000 0.635 41 A CB -0.643 18.367 19.000 0.017 0.000 0.810 41 A HN 0.309 nan 8.150 nan 0.000 0.446 42 A N -0.455 122.300 122.820 -0.108 0.000 1.929 42 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 42 A C 2.091 179.611 177.584 -0.106 0.000 1.176 42 A CA 1.788 53.744 52.037 -0.135 0.000 0.628 42 A CB -0.353 18.429 19.000 -0.364 0.000 0.816 42 A HN 0.493 nan 8.150 nan 0.000 0.444 43 K N -0.435 119.891 120.400 -0.124 0.000 2.097 43 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 43 K C 2.454 179.030 176.600 -0.040 0.000 1.049 43 K CA 1.301 57.542 56.287 -0.076 0.000 0.933 43 K CB -0.167 32.288 32.500 -0.075 0.000 0.717 43 K HN 0.444 nan 8.250 nan 0.000 0.442 44 S N 0.632 116.310 115.700 -0.036 0.000 2.348 44 S HA -0.155 4.315 4.470 -0.001 0.000 0.221 44 S C 1.759 176.355 174.600 -0.007 0.000 1.033 44 S CA 1.218 59.407 58.200 -0.018 0.000 1.010 44 S CB -0.136 63.054 63.200 -0.016 0.000 0.891 44 S HN 0.211 nan 8.310 nan 0.000 0.442 45 E N 0.960 121.158 120.200 -0.003 0.000 2.085 45 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 45 E C 2.118 178.735 176.600 0.029 0.000 0.994 45 E CA 0.967 57.377 56.400 0.017 0.000 0.801 45 E CB -0.754 28.960 29.700 0.023 0.000 0.743 45 E HN 0.490 nan 8.360 nan 0.000 0.453 46 L N 1.946 123.181 121.223 0.021 0.000 2.013 46 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 46 L C 1.563 178.440 176.870 0.012 0.000 1.073 46 L CA 2.022 56.878 54.840 0.026 0.000 0.753 46 L CB -0.497 41.572 42.059 0.016 0.000 0.890 46 L HN -0.072 nan 8.230 nan 0.000 0.432 47 D N -0.508 119.893 120.400 0.003 0.000 2.178 47 D HA -0.209 4.431 4.640 -0.001 0.000 0.201 47 D C 2.129 178.430 176.300 0.002 0.000 0.980 47 D CA 1.284 55.284 54.000 -0.000 0.000 0.842 47 D CB -0.069 40.729 40.800 -0.004 0.000 0.948 47 D HN 0.446 nan 8.370 nan 0.000 0.472 48 K N 0.639 121.043 120.400 0.006 0.000 2.097 48 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 48 K C 1.933 178.538 176.600 0.009 0.000 1.050 48 K CA 1.136 57.428 56.287 0.008 0.000 0.938 48 K CB 0.035 32.542 32.500 0.011 0.000 0.718 48 K HN 0.010 nan 8.250 nan 0.000 0.442 49 A N 0.794 123.622 122.820 0.014 0.000 1.968 49 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 49 A C 1.866 179.437 177.584 -0.022 0.000 1.169 49 A CA 0.985 53.022 52.037 0.001 0.000 0.638 49 A CB -0.197 18.808 19.000 0.008 0.000 0.812 49 A HN 0.279 nan 8.150 nan 0.000 0.446 50 I N -1.868 118.693 120.570 -0.015 0.000 3.081 50 I HA 0.153 4.322 4.170 -0.001 0.000 0.274 50 I C 1.754 177.867 176.117 -0.007 0.000 1.178 50 I CA 1.371 62.662 61.300 -0.015 0.000 1.460 50 I CB -1.146 36.848 38.000 -0.011 0.000 1.137 50 I HN 0.506 nan 8.210 nan 0.000 0.443 51 G N 2.727 111.525 108.800 -0.004 0.000 2.130 51 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 51 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 51 G C 0.333 175.232 174.900 -0.002 0.000 0.999 51 G CA 0.373 45.472 45.100 -0.002 0.000 0.686 51 G HN 0.593 nan 8.290 nan 0.000 0.515 52 R N -2.110 118.390 120.500 -0.002 0.000 2.728 52 R HA 0.529 4.868 4.340 -0.001 0.000 0.274 52 R C -1.050 175.249 176.300 -0.002 0.000 1.030 52 R CA -0.983 55.116 56.100 -0.001 0.000 0.876 52 R CB 0.180 30.480 30.300 -0.001 0.000 1.259 52 R HN 0.011 nan 8.270 nan 0.000 0.468 53 N N 0.496 119.195 118.700 -0.002 0.000 2.399 53 N HA 0.053 4.792 4.740 -0.001 0.000 0.259 53 N C 0.472 175.981 175.510 -0.002 0.000 1.160 53 N CA 0.314 53.362 53.050 -0.003 0.000 0.946 53 N CB 1.275 39.761 38.487 -0.003 0.000 1.156 53 N HN 0.679 nan 8.380 nan 0.000 0.489 54 T N -0.190 114.362 114.554 -0.003 0.000 3.037 54 T HA 0.069 4.418 4.350 -0.001 0.000 0.251 54 T C 0.784 175.483 174.700 -0.001 0.000 1.079 54 T CA -0.219 61.881 62.100 0.000 0.000 1.067 54 T CB -0.065 68.804 68.868 0.003 0.000 0.948 54 T HN 0.465 nan 8.240 nan 0.000 0.496 55 N N 1.281 119.978 118.700 -0.006 0.000 2.721 55 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 55 N C 1.031 176.537 175.510 -0.007 0.000 1.072 55 N CA 1.300 54.345 53.050 -0.008 0.000 0.710 55 N CB -1.627 36.857 38.487 -0.004 0.000 0.993 55 N HN 1.062 nan 8.380 nan 0.000 0.547 56 G N -2.951 105.844 108.800 -0.009 0.000 2.189 56 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.267 56 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.267 56 G C 0.003 174.915 174.900 0.020 0.000 0.975 56 G CA 0.597 45.695 45.100 -0.003 0.000 0.644 56 G HN 0.744 nan 8.290 nan 0.000 0.537 57 V N 1.735 121.660 119.914 0.019 0.000 2.604 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.305 57 V C 0.464 176.572 176.094 0.023 0.000 1.043 57 V CA -0.358 61.958 62.300 0.026 0.000 0.888 57 V CB 1.816 33.651 31.823 0.020 0.000 0.995 57 V HN 0.711 nan 8.190 nan 0.000 0.429 58 I N 1.176 121.765 120.570 0.030 0.000 3.042 58 I HA 0.889 5.058 4.170 -0.001 0.000 0.310 58 I C 0.140 176.271 176.117 0.024 0.000 1.117 58 I CA -0.594 60.721 61.300 0.025 0.000 1.003 58 I CB 2.583 40.600 38.000 0.029 0.000 1.228 58 I HN 0.643 nan 8.210 nan 0.000 0.443 59 T N -0.583 113.983 114.554 0.019 0.000 2.912 59 T HA 0.336 4.685 4.350 -0.001 0.000 0.280 59 T C 0.786 175.498 174.700 0.021 0.000 0.989 59 T CA -0.393 61.717 62.100 0.017 0.000 0.995 59 T CB 1.811 70.686 68.868 0.012 0.000 1.077 59 T HN 0.907 nan 8.240 nan 0.000 0.531 60 K N 0.298 120.709 120.400 0.017 0.000 2.044 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 60 K C 1.575 178.191 176.600 0.027 0.000 1.049 60 K CA 2.139 58.437 56.287 0.019 0.000 0.927 60 K CB -0.470 32.037 32.500 0.011 0.000 0.713 60 K HN 0.633 nan 8.250 nan 0.000 0.443 61 D N 0.416 120.828 120.400 0.021 0.000 2.117 61 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 61 D C 1.708 178.027 176.300 0.031 0.000 0.987 61 D CA 1.281 55.295 54.000 0.023 0.000 0.829 61 D CB -0.080 40.728 40.800 0.013 0.000 0.961 61 D HN 0.412 nan 8.370 nan 0.000 0.460 62 E N 0.513 120.728 120.200 0.025 0.000 2.072 62 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 62 E C 2.121 178.742 176.600 0.034 0.000 0.985 62 E CA 0.938 57.351 56.400 0.021 0.000 0.801 62 E CB -0.064 29.643 29.700 0.012 0.000 0.750 62 E HN 0.195 nan 8.360 nan 0.000 0.452 63 A N 1.384 124.233 122.820 0.047 0.000 1.908 63 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 63 A C 1.952 179.616 177.584 0.132 0.000 1.181 63 A CA 1.673 53.753 52.037 0.072 0.000 0.627 63 A CB -0.413 18.621 19.000 0.057 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.445 64 E N -0.850 119.428 120.200 0.130 0.000 2.107 64 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 64 E C 2.087 178.804 176.600 0.196 0.000 0.982 64 E CA 1.200 57.724 56.400 0.206 0.000 0.809 64 E CB -0.059 29.718 29.700 0.128 0.000 0.756 64 E HN 0.654 nan 8.360 nan 0.000 0.459 65 K N 0.864 121.330 120.400 0.110 0.000 2.026 65 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 65 K C 2.045 178.702 176.600 0.096 0.000 1.048 65 K CA 0.966 57.300 56.287 0.079 0.000 0.929 65 K CB -0.043 32.479 32.500 0.036 0.000 0.713 65 K HN 0.054 nan 8.250 nan 0.000 0.439 66 L N 0.155 121.424 121.223 0.076 0.000 2.042 66 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 66 L C 2.436 179.447 176.870 0.233 0.000 1.076 66 L CA 1.073 55.929 54.840 0.026 0.000 0.749 66 L CB -0.560 41.397 42.059 -0.169 0.000 0.893 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.527 121.568 119.950 0.152 0.000 2.075 67 F HA -0.218 4.308 4.527 -0.001 0.000 0.297 67 F C 2.472 178.451 175.800 0.299 0.000 1.113 67 F CA 1.546 59.706 58.000 0.266 0.000 1.218 67 F CB -0.612 38.530 39.000 0.237 0.000 0.984 67 F HN 0.105 nan 8.300 nan 0.000 0.472 68 N N 0.529 119.359 118.700 0.217 0.000 2.149 68 N HA -0.199 4.541 4.740 -0.001 0.000 0.188 68 N C 1.845 177.427 175.510 0.120 0.000 1.019 68 N CA 1.570 54.718 53.050 0.163 0.000 0.857 68 N CB -0.515 38.036 38.487 0.107 0.000 0.997 68 N HN 0.541 nan 8.380 nan 0.000 0.426 69 Q N 0.265 120.137 119.800 0.120 0.000 2.079 69 Q HA -0.099 4.241 4.340 -0.001 0.000 0.200 69 Q C 1.025 177.089 176.000 0.105 0.000 0.974 69 Q CA 1.100 56.959 55.803 0.092 0.000 0.840 69 Q CB 0.008 28.791 28.738 0.075 0.000 0.898 69 Q HN 0.333 nan 8.270 nan 0.000 0.430 70 D N -0.145 120.362 120.400 0.179 0.000 2.178 70 D HA -0.096 4.543 4.640 -0.001 0.000 0.202 70 D C 1.900 178.320 176.300 0.199 0.000 0.974 70 D CA 0.728 54.847 54.000 0.199 0.000 0.841 70 D CB 0.010 40.996 40.800 0.309 0.000 0.953 70 D HN 0.050 nan 8.370 nan 0.000 0.478 71 V N 1.058 121.033 119.914 0.102 0.000 2.379 71 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 71 V C 2.152 178.211 176.094 -0.059 0.000 1.044 71 V CA 1.538 63.784 62.300 -0.090 0.000 1.036 71 V CB -0.349 31.082 31.823 -0.653 0.000 0.664 71 V HN 0.080 nan 8.190 nan 0.000 0.453 72 D N 0.658 121.050 120.400 -0.014 0.000 2.104 72 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 72 D C 2.136 178.432 176.300 -0.006 0.000 0.994 72 D CA 1.828 55.829 54.000 0.002 0.000 0.830 72 D CB -0.108 40.711 40.800 0.032 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.538 123.364 122.820 0.010 0.000 1.898 73 A HA 0.066 4.385 4.320 -0.001 0.000 0.216 73 A C 2.398 179.971 177.584 -0.019 0.000 1.181 73 A CA 2.315 54.350 52.037 -0.003 0.000 0.620 73 A CB -0.980 18.024 19.000 0.006 0.000 0.819 73 A HN 0.316 nan 8.150 nan 0.000 0.442 74 A N -0.322 122.499 122.820 0.001 0.000 1.851 74 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 74 A C 2.231 179.781 177.584 -0.056 0.000 1.195 74 A CA 2.001 54.037 52.037 -0.000 0.000 0.622 74 A CB -1.224 17.828 19.000 0.087 0.000 0.831 74 A HN 0.450 nan 8.150 nan 0.000 0.444 75 V N 0.114 119.981 119.914 -0.078 0.000 2.250 75 V HA -0.349 3.770 4.120 -0.001 0.000 0.250 75 V C 2.685 178.670 176.094 -0.181 0.000 1.060 75 V CA 2.533 64.739 62.300 -0.158 0.000 1.030 75 V CB -0.895 30.855 31.823 -0.122 0.000 0.643 75 V HN 0.536 nan 8.190 nan 0.000 0.445 76 R N -0.103 120.333 120.500 -0.107 0.000 2.096 76 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 76 R C 2.470 178.720 176.300 -0.084 0.000 1.127 76 R CA 1.365 57.413 56.100 -0.086 0.000 0.968 76 R CB -0.785 29.485 30.300 -0.050 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.440 77 G N 1.014 109.769 108.800 -0.075 0.000 2.422 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 77 G C 1.434 176.285 174.900 -0.082 0.000 1.146 77 G CA 0.437 45.498 45.100 -0.065 0.000 0.769 77 G HN 0.158 nan 8.290 nan 0.000 0.547 78 I N 0.416 120.913 120.570 -0.123 0.000 2.179 78 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 78 I C 2.611 178.631 176.117 -0.162 0.000 1.088 78 I CA 0.800 62.007 61.300 -0.155 0.000 1.357 78 I CB -0.125 37.706 38.000 -0.281 0.000 1.051 78 I HN 0.124 nan 8.210 nan 0.000 0.409 79 L N -0.208 120.896 121.223 -0.199 0.000 2.201 79 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 79 L C 2.450 179.278 176.870 -0.070 0.000 1.105 79 L CA 1.082 55.837 54.840 -0.142 0.000 0.775 79 L CB -0.516 41.461 42.059 -0.137 0.000 0.913 79 L HN 0.160 nan 8.230 nan 0.000 0.440 80 R N -0.359 120.103 120.500 -0.063 0.000 2.276 80 R HA 0.045 4.385 4.340 -0.001 0.000 0.196 80 R C 0.707 176.990 176.300 -0.028 0.000 0.961 80 R CA -0.126 55.952 56.100 -0.038 0.000 1.024 80 R CB 0.076 30.355 30.300 -0.035 0.000 0.940 80 R HN 0.270 nan 8.270 nan 0.000 0.480 81 N N 0.420 119.102 118.700 -0.031 0.000 2.444 81 N HA 0.054 4.793 4.740 -0.001 0.000 0.271 81 N C 0.437 175.944 175.510 -0.005 0.000 1.069 81 N CA 0.129 53.168 53.050 -0.017 0.000 0.965 81 N CB 1.747 40.222 38.487 -0.020 0.000 1.092 81 N HN 0.015 nan 8.380 nan 0.000 0.476 82 A N 4.372 127.192 122.820 -0.000 0.000 1.972 82 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 82 A C 1.899 179.491 177.584 0.013 0.000 1.169 82 A CA 1.427 53.467 52.037 0.006 0.000 0.635 82 A CB -0.026 18.977 19.000 0.005 0.000 0.810 82 A HN 0.721 nan 8.150 nan 0.000 0.446 83 K N -0.638 119.770 120.400 0.013 0.000 2.186 83 K HA 0.248 4.567 4.320 -0.001 0.000 0.202 83 K C 1.609 178.227 176.600 0.029 0.000 1.052 83 K CA 0.645 56.944 56.287 0.020 0.000 0.965 83 K CB -0.126 32.385 32.500 0.020 0.000 0.746 83 K HN 0.479 nan 8.250 nan 0.000 0.457 84 L N 0.126 121.364 121.223 0.026 0.000 2.202 84 L HA 0.074 4.414 4.340 -0.001 0.000 0.205 84 L C 2.277 179.190 176.870 0.073 0.000 1.083 84 L CA 0.598 55.464 54.840 0.043 0.000 0.790 84 L CB -0.254 41.818 42.059 0.021 0.000 0.942 84 L HN 0.046 nan 8.230 nan 0.000 0.452 85 K N 0.816 121.243 120.400 0.045 0.000 2.044 85 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 85 K C -0.579 176.089 176.600 0.114 0.000 1.049 85 K CA 1.795 58.122 56.287 0.067 0.000 0.927 85 K CB -0.756 31.760 32.500 0.027 0.000 0.713 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 1.444 178.798 177.300 0.089 0.000 1.150 86 P CA 0.991 64.135 63.100 0.074 0.000 0.832 86 P CB -0.008 31.718 31.700 0.045 0.000 0.787 87 V N -0.931 119.043 119.914 0.100 0.000 2.270 87 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 87 V C 2.488 178.670 176.094 0.147 0.000 1.043 87 V CA 1.737 64.101 62.300 0.107 0.000 1.014 87 V CB -1.642 30.235 31.823 0.090 0.000 0.645 87 V HN -0.026 nan 8.190 nan 0.000 0.447 88 Y N 1.619 121.953 120.300 0.057 0.000 2.081 88 Y HA -0.313 4.235 4.550 -0.003 0.000 0.280 88 Y C 2.438 178.371 175.900 0.055 0.000 1.163 88 Y CA 2.271 60.407 58.100 0.060 0.000 1.135 88 Y CB -0.415 38.070 38.460 0.040 0.000 0.970 88 Y HN 0.305 nan 8.280 nan 0.000 0.498 89 D N -0.825 119.682 120.400 0.177 0.000 2.182 89 D HA -0.173 4.467 4.640 -0.001 0.000 0.201 89 D C 2.371 178.688 176.300 0.027 0.000 0.986 89 D CA 1.635 55.692 54.000 0.095 0.000 0.847 89 D CB -0.482 40.385 40.800 0.112 0.000 0.942 89 D HN 0.496 nan 8.370 nan 0.000 0.467 90 S N -0.719 115.005 115.700 0.040 0.000 2.522 90 S HA 0.018 4.487 4.470 -0.001 0.000 0.227 90 S C 0.985 175.614 174.600 0.048 0.000 0.986 90 S CA -0.112 58.113 58.200 0.042 0.000 0.929 90 S CB -0.089 63.142 63.200 0.051 0.000 0.769 90 S HN 0.087 nan 8.310 nan 0.000 0.529 91 L N 2.863 124.086 121.223 0.000 0.000 2.399 91 L HA 0.386 4.725 4.340 -0.001 0.000 0.265 91 L C 0.562 177.388 176.870 -0.074 0.000 1.089 91 L CA -0.983 53.862 54.840 0.008 0.000 0.802 91 L CB 0.619 42.668 42.059 -0.018 0.000 1.180 91 L HN 0.368 nan 8.230 nan 0.000 0.454 92 D N -0.187 120.176 120.400 -0.062 0.000 2.384 92 D HA -0.005 4.634 4.640 -0.001 0.000 0.244 92 D C 0.859 177.065 176.300 -0.157 0.000 1.251 92 D CA -0.043 53.899 54.000 -0.097 0.000 0.961 92 D CB 0.890 41.629 40.800 -0.101 0.000 1.116 92 D HN 0.597 nan 8.370 nan 0.000 0.484 93 S N -0.198 115.425 115.700 -0.127 0.000 2.399 93 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 93 S C 2.068 176.572 174.600 -0.161 0.000 1.022 93 S CA 0.891 59.024 58.200 -0.112 0.000 0.983 93 S CB -0.742 62.443 63.200 -0.025 0.000 0.803 93 S HN 0.457 nan 8.310 nan 0.000 0.480 94 V N 2.770 122.518 119.914 -0.276 0.000 2.270 94 V HA -0.148 3.972 4.120 -0.001 0.000 0.245 94 V C 2.843 178.613 176.094 -0.540 0.000 1.043 94 V CA 1.994 63.954 62.300 -0.566 0.000 1.014 94 V CB -0.770 30.594 31.823 -0.764 0.000 0.645 94 V HN 0.452 nan 8.190 nan 0.000 0.447 95 R N -0.068 120.179 120.500 -0.421 0.000 2.120 95 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 95 R C 2.476 178.635 176.300 -0.235 0.000 1.123 95 R CA 1.257 57.147 56.100 -0.350 0.000 0.975 95 R CB -0.397 29.788 30.300 -0.192 0.000 0.866 95 R HN 0.497 nan 8.270 nan 0.000 0.446 96 R N 0.604 120.971 120.500 -0.222 0.000 2.096 96 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 96 R C 2.379 178.646 176.300 -0.055 0.000 1.127 96 R CA 1.361 57.334 56.100 -0.212 0.000 0.968 96 R CB -0.421 29.599 30.300 -0.468 0.000 0.861 96 R HN 0.217 nan 8.270 nan 0.000 0.440 97 A N 1.451 124.206 122.820 -0.108 0.000 1.902 97 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 97 A C 2.399 179.906 177.584 -0.129 0.000 1.181 97 A CA 1.704 53.713 52.037 -0.047 0.000 0.623 97 A CB -0.592 18.467 19.000 0.099 0.000 0.818 97 A HN 0.399 nan 8.150 nan 0.000 0.443 98 A N -0.796 121.820 122.820 -0.339 0.000 1.933 98 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 98 A C 2.111 179.524 177.584 -0.285 0.000 1.175 98 A CA 1.694 53.411 52.037 -0.532 0.000 0.628 98 A CB -0.488 17.672 19.000 -1.400 0.000 0.814 98 A HN 0.627 nan 8.150 nan 0.000 0.444 99 L N -0.265 120.936 121.223 -0.036 0.000 2.109 99 L HA 0.034 4.373 4.340 -0.001 0.000 0.207 99 L C 2.148 179.089 176.870 0.119 0.000 1.086 99 L CA 1.352 56.329 54.840 0.228 0.000 0.760 99 L CB -0.324 41.935 42.059 0.334 0.000 0.910 99 L HN 0.415 nan 8.230 nan 0.000 0.437 100 I N -0.196 120.436 120.570 0.103 0.000 2.226 100 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 100 I C 2.335 178.488 176.117 0.060 0.000 1.100 100 I CA 1.347 62.691 61.300 0.072 0.000 1.374 100 I CB -0.579 37.450 38.000 0.047 0.000 1.057 100 I HN 0.439 nan 8.210 nan 0.000 0.413 101 N N 1.479 120.195 118.700 0.026 0.000 2.084 101 N HA -0.184 4.556 4.740 -0.001 0.000 0.190 101 N C 1.966 177.544 175.510 0.113 0.000 1.030 101 N CA 1.713 54.796 53.050 0.055 0.000 0.849 101 N CB -0.103 38.406 38.487 0.038 0.000 1.012 101 N HN 0.268 nan 8.380 nan 0.000 0.423 102 M N 0.004 119.625 119.600 0.036 0.000 2.080 102 M HA -0.151 4.329 4.480 -0.001 0.000 0.260 102 M C 2.237 178.490 176.300 -0.078 0.000 1.068 102 M CA 1.225 56.456 55.300 -0.114 0.000 1.109 102 M CB -0.251 32.158 32.600 -0.318 0.000 1.342 102 M HN -0.053 nan 8.290 nan 0.000 0.405 103 V N -0.195 119.712 119.914 -0.012 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.113 178.245 176.094 0.063 0.000 1.051 103 V CA 1.877 64.177 62.300 0.000 0.000 1.036 103 V CB -0.773 31.052 31.823 0.004 0.000 0.654 103 V HN 0.389 nan 8.190 nan 0.000 0.451 104 F N 0.482 120.419 119.950 -0.022 0.000 2.171 104 F HA -0.218 4.308 4.527 -0.002 0.000 0.300 104 F C 2.499 178.319 175.800 0.033 0.000 1.090 104 F CA 2.296 60.304 58.000 0.014 0.000 1.293 104 F CB -0.089 38.937 39.000 0.043 0.000 1.013 104 F HN 0.143 nan 8.300 nan 0.000 0.486 105 Q N -0.022 119.936 119.800 0.264 0.000 2.123 105 Q HA -0.101 4.239 4.340 -0.001 0.000 0.196 105 Q C 1.902 177.945 176.000 0.072 0.000 0.958 105 Q CA 1.560 57.486 55.803 0.205 0.000 0.841 105 Q CB 0.010 28.908 28.738 0.265 0.000 0.915 105 Q HN 0.608 nan 8.270 nan 0.000 0.455 106 M N -2.269 117.329 119.600 -0.004 0.000 2.306 106 M HA 0.399 4.878 4.480 -0.001 0.000 0.292 106 M C 0.423 176.700 176.300 -0.039 0.000 1.018 106 M CA 0.465 55.749 55.300 -0.026 0.000 1.007 106 M CB 1.275 33.836 32.600 -0.065 0.000 1.510 106 M HN 0.092 nan 8.290 nan 0.000 0.537 107 G N 1.918 110.685 108.800 -0.055 0.000 2.785 107 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.685 107 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.685 107 G C -0.004 174.868 174.900 -0.046 0.000 1.480 107 G CA 0.116 45.181 45.100 -0.058 0.000 0.915 107 G HN 0.557 nan 8.290 nan 0.000 0.576 108 E N -0.396 119.779 120.200 -0.042 0.000 2.058 108 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 108 E C 2.659 179.250 176.600 -0.015 0.000 0.997 108 E CA 2.145 58.526 56.400 -0.032 0.000 0.801 108 E CB -0.196 29.483 29.700 -0.034 0.000 0.746 108 E HN 0.649 nan 8.360 nan 0.000 0.450 109 T N -0.184 114.365 114.554 -0.009 0.000 2.708 109 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 109 T C 1.708 176.429 174.700 0.035 0.000 1.037 109 T CA 1.220 63.325 62.100 0.008 0.000 1.146 109 T CB -0.697 68.173 68.868 0.002 0.000 0.865 109 T HN 0.393 nan 8.240 nan 0.000 0.435 110 G N 1.455 110.276 108.800 0.035 0.000 2.514 110 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 110 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 110 G C 1.715 176.700 174.900 0.141 0.000 1.198 110 G CA 1.251 46.403 45.100 0.087 0.000 0.780 110 G HN 0.444 nan 8.290 nan 0.000 0.565 111 V N 1.823 121.740 119.914 0.005 0.000 2.287 111 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 111 V C 3.357 179.495 176.094 0.073 0.000 1.053 111 V CA 2.025 64.279 62.300 -0.076 0.000 1.027 111 V CB -1.183 30.536 31.823 -0.173 0.000 0.646 111 V HN 0.500 nan 8.190 nan 0.000 0.447 112 A N 0.785 123.638 122.820 0.055 0.000 2.032 112 A HA -0.158 4.161 4.320 -0.001 0.000 0.221 112 A C 2.285 179.927 177.584 0.096 0.000 1.165 112 A CA 1.917 53.990 52.037 0.060 0.000 0.645 112 A CB -1.089 17.930 19.000 0.032 0.000 0.807 112 A HN 0.599 nan 8.150 nan 0.000 0.453 113 G N -2.162 106.726 108.800 0.147 0.000 2.598 113 G HA2 0.097 4.056 3.960 -0.001 0.000 0.215 113 G HA3 0.097 4.056 3.960 -0.001 0.000 0.215 113 G C 0.387 175.352 174.900 0.108 0.000 1.131 113 G CA 0.044 45.213 45.100 0.115 0.000 0.785 113 G HN 0.377 nan 8.290 nan 0.000 0.539 114 F N 2.207 122.137 119.950 -0.032 0.000 2.833 114 F HA 0.244 4.769 4.527 -0.002 0.000 0.327 114 F C 1.996 177.775 175.800 -0.034 0.000 1.184 114 F CA -0.590 57.390 58.000 -0.032 0.000 1.328 114 F CB -0.574 38.392 39.000 -0.056 0.000 1.440 114 F HN -0.078 nan 8.300 nan 0.000 0.569 115 T N -0.212 114.384 114.554 0.070 0.000 2.594 115 T HA -0.306 4.044 4.350 -0.001 0.000 0.266 115 T C 2.037 176.751 174.700 0.023 0.000 1.070 115 T CA 2.105 64.226 62.100 0.035 0.000 1.166 115 T CB -0.120 68.750 68.868 0.003 0.000 0.862 115 T HN 0.374 nan 8.240 nan 0.000 0.436 116 N N 0.907 119.612 118.700 0.008 0.000 2.120 116 N HA -0.042 4.697 4.740 -0.001 0.000 0.188 116 N C 2.220 177.733 175.510 0.006 0.000 1.024 116 N CA 1.178 54.227 53.050 -0.002 0.000 0.852 116 N CB -0.585 37.893 38.487 -0.016 0.000 1.003 116 N HN 0.300 nan 8.380 nan 0.000 0.424 117 S N 1.371 117.097 115.700 0.042 0.000 2.368 117 S HA 0.058 4.527 4.470 -0.001 0.000 0.224 117 S C 2.199 176.785 174.600 -0.024 0.000 1.029 117 S CA 0.527 58.745 58.200 0.031 0.000 0.988 117 S CB -0.238 63.034 63.200 0.119 0.000 0.838 117 S HN 0.222 nan 8.310 nan 0.000 0.462 118 L N 1.303 122.528 121.223 0.003 0.000 2.042 118 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 118 L C 2.754 179.609 176.870 -0.025 0.000 1.076 118 L CA 1.546 56.375 54.840 -0.018 0.000 0.749 118 L CB -0.533 41.536 42.059 0.017 0.000 0.893 118 L HN 0.303 nan 8.230 nan 0.000 0.432 119 R N 0.417 120.905 120.500 -0.020 0.000 2.096 119 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 119 R C 2.232 178.494 176.300 -0.062 0.000 1.127 119 R CA 1.459 57.539 56.100 -0.033 0.000 0.968 119 R CB -0.188 30.096 30.300 -0.027 0.000 0.861 119 R HN 0.297 nan 8.270 nan 0.000 0.440 120 M N 0.568 120.128 119.600 -0.067 0.000 2.175 120 M HA -0.124 4.355 4.480 -0.001 0.000 0.264 120 M C 2.203 178.414 176.300 -0.148 0.000 1.063 120 M CA 1.462 56.702 55.300 -0.101 0.000 1.119 120 M CB -0.088 32.468 32.600 -0.073 0.000 1.377 120 M HN 0.188 nan 8.290 nan 0.000 0.415 121 L N -0.472 120.691 121.223 -0.100 0.000 2.027 121 L HA -0.239 4.100 4.340 -0.001 0.000 0.206 121 L C 2.595 179.407 176.870 -0.097 0.000 1.074 121 L CA 1.408 56.219 54.840 -0.049 0.000 0.745 121 L CB -0.670 41.374 42.059 -0.025 0.000 0.898 121 L HN 0.363 nan 8.230 nan 0.000 0.433 122 Q N 0.075 119.837 119.800 -0.063 0.000 2.152 122 Q HA -0.272 4.067 4.340 -0.001 0.000 0.206 122 Q C 2.006 177.931 176.000 -0.124 0.000 0.985 122 Q CA 1.695 57.467 55.803 -0.051 0.000 0.863 122 Q CB 0.043 28.764 28.738 -0.028 0.000 0.904 122 Q HN 0.529 nan 8.270 nan 0.000 0.422 123 Q N -0.134 119.559 119.800 -0.179 0.000 2.444 123 Q HA -0.002 4.337 4.340 -0.001 0.000 0.206 123 Q C -0.467 175.300 176.000 -0.387 0.000 0.948 123 Q CA 0.302 55.974 55.803 -0.218 0.000 0.946 123 Q CB 0.362 28.995 28.738 -0.174 0.000 1.027 123 Q HN 0.223 nan 8.270 nan 0.000 0.513 124 K N 0.361 120.364 120.400 -0.661 0.000 3.071 124 K HA -0.202 4.117 4.320 -0.001 0.000 0.265 124 K C -0.647 175.169 176.600 -1.307 0.000 1.060 124 K CA 0.559 55.982 56.287 -1.440 0.000 0.767 124 K CB -1.437 30.516 32.500 -0.913 0.000 1.241 124 K HN 0.259 nan 8.250 nan 0.000 0.486 125 R N 0.439 120.478 120.500 -0.768 0.000 2.825 125 R HA 0.114 4.454 4.340 -0.001 0.000 0.261 125 R C 0.764 176.912 176.300 -0.253 0.000 1.341 125 R CA -0.363 55.478 56.100 -0.432 0.000 1.353 125 R CB -0.104 30.058 30.300 -0.230 0.000 1.191 125 R HN 0.276 nan 8.270 nan 0.000 0.590 126 W N 0.988 122.288 121.300 -0.001 0.000 2.332 126 W HA -0.192 4.468 4.660 0.000 0.000 0.321 126 W C 1.306 177.835 176.519 0.017 0.000 1.219 126 W CA 0.516 57.870 57.345 0.014 0.000 1.277 126 W CB -0.144 29.335 29.460 0.031 0.000 1.161 126 W HN 0.379 nan 8.180 nan 0.000 0.476 127 D N 0.363 120.889 120.400 0.210 0.000 2.117 127 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 127 D C 1.804 178.152 176.300 0.080 0.000 0.987 127 D CA 1.731 55.807 54.000 0.127 0.000 0.829 127 D CB -0.598 40.253 40.800 0.085 0.000 0.961 127 D HN 0.344 nan 8.370 nan 0.000 0.460 128 E N 0.626 120.851 120.200 0.042 0.000 2.106 128 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 128 E C 2.089 178.703 176.600 0.023 0.000 0.984 128 E CA 1.040 57.448 56.400 0.014 0.000 0.806 128 E CB -0.105 29.583 29.700 -0.020 0.000 0.750 128 E HN 0.220 nan 8.360 nan 0.000 0.458 129 A N 1.549 124.392 122.820 0.038 0.000 1.930 129 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 129 A C 2.396 180.021 177.584 0.068 0.000 1.175 129 A CA 1.516 53.574 52.037 0.035 0.000 0.627 129 A CB -0.569 18.445 19.000 0.023 0.000 0.815 129 A HN 0.287 nan 8.150 nan 0.000 0.443 130 A N -0.626 122.258 122.820 0.107 0.000 1.930 130 A HA 0.043 4.362 4.320 -0.001 0.000 0.217 130 A C 2.197 179.817 177.584 0.061 0.000 1.175 130 A CA 1.650 53.760 52.037 0.121 0.000 0.627 130 A CB -0.775 18.307 19.000 0.137 0.000 0.815 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 V N 1.042 120.977 119.914 0.035 0.000 2.358 131 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 131 V C 2.477 178.562 176.094 -0.014 0.000 1.047 131 V CA 2.077 64.372 62.300 -0.007 0.000 1.035 131 V CB -0.837 30.982 31.823 -0.006 0.000 0.658 131 V HN 0.742 nan 8.190 nan 0.000 0.452 132 N N 0.133 118.844 118.700 0.017 0.000 2.216 132 N HA -0.082 4.658 4.740 -0.001 0.000 0.183 132 N C 1.874 177.439 175.510 0.091 0.000 1.017 132 N CA 1.094 54.161 53.050 0.029 0.000 0.861 132 N CB -0.001 38.504 38.487 0.029 0.000 0.986 132 N HN 0.418 nan 8.380 nan 0.000 0.428 133 L N 0.863 122.179 121.223 0.155 0.000 2.191 133 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 133 L C 2.462 179.523 176.870 0.318 0.000 1.103 133 L CA 1.017 56.066 54.840 0.347 0.000 0.769 133 L CB -0.317 41.978 42.059 0.394 0.000 0.908 133 L HN 0.165 nan 8.230 nan 0.000 0.438 134 A N -0.387 122.438 122.820 0.009 0.000 2.067 134 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 134 A C 1.290 178.711 177.584 -0.272 0.000 1.158 134 A CA 0.797 52.581 52.037 -0.423 0.000 0.661 134 A CB -0.248 18.278 19.000 -0.789 0.000 0.801 134 A HN 0.276 nan 8.150 nan 0.000 0.452 135 K N 1.738 122.103 120.400 -0.058 0.000 2.307 135 K HA 0.263 4.583 4.320 -0.001 0.000 0.240 135 K C -0.604 176.031 176.600 0.059 0.000 1.214 135 K CA 0.220 56.501 56.287 -0.009 0.000 1.149 135 K CB -0.078 32.409 32.500 -0.021 0.000 1.668 135 K HN 0.488 nan 8.250 nan 0.000 0.314 136 S N -0.998 114.797 115.700 0.159 0.000 2.570 136 S HA 0.284 4.753 4.470 -0.001 0.000 0.270 136 S C 0.538 175.299 174.600 0.268 0.000 1.149 136 S CA -1.174 57.154 58.200 0.212 0.000 0.837 136 S CB 1.980 65.440 63.200 0.434 0.000 1.124 136 S HN 0.494 nan 8.310 nan 0.000 0.465 137 R N -0.142 120.496 120.500 0.229 0.000 2.096 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.857 178.339 176.300 0.304 0.000 1.127 137 R CA 1.977 58.207 56.100 0.217 0.000 0.968 137 R CB -0.488 29.919 30.300 0.179 0.000 0.861 137 R HN 0.804 nan 8.270 nan 0.000 0.440 138 W N 0.692 122.129 121.300 0.229 0.000 2.302 138 W HA -0.331 4.329 4.660 0.000 0.000 0.320 138 W C 1.883 178.534 176.519 0.220 0.000 1.241 138 W CA 2.094 59.585 57.345 0.243 0.000 1.264 138 W CB -0.915 28.744 29.460 0.332 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.531 121.805 120.300 -0.043 0.000 2.242 139 Y HA -0.176 4.373 4.550 -0.001 0.000 0.291 139 Y C 2.100 177.905 175.900 -0.158 0.000 1.137 139 Y CA 2.614 60.527 58.100 -0.311 0.000 1.181 139 Y CB -0.902 37.495 38.460 -0.105 0.000 0.989 139 Y HN 0.033 nan 8.280 nan 0.000 0.527 140 N N -0.543 118.211 118.700 0.089 0.000 2.188 140 N HA -0.169 4.570 4.740 -0.001 0.000 0.184 140 N C 1.656 177.126 175.510 -0.067 0.000 1.018 140 N CA 1.394 54.452 53.050 0.014 0.000 0.858 140 N CB -0.061 38.489 38.487 0.105 0.000 0.989 140 N HN 0.358 nan 8.380 nan 0.000 0.426 141 Q N -0.421 119.360 119.800 -0.032 0.000 2.123 141 Q HA 0.043 4.382 4.340 -0.001 0.000 0.196 141 Q C 0.584 176.530 176.000 -0.090 0.000 0.958 141 Q CA 1.145 56.930 55.803 -0.029 0.000 0.841 141 Q CB -0.167 28.598 28.738 0.046 0.000 0.915 141 Q HN 0.436 nan 8.270 nan 0.000 0.455 142 T N -1.496 112.955 114.554 -0.171 0.000 3.514 142 T HA 0.284 4.633 4.350 -0.001 0.000 0.259 142 T C -2.265 172.199 174.700 -0.395 0.000 1.466 142 T CA -1.555 60.420 62.100 -0.208 0.000 1.562 142 T CB 1.090 69.895 68.868 -0.105 0.000 0.924 142 T HN -0.089 nan 8.240 nan 0.000 0.678 143 P HA -0.121 nan 4.420 nan 0.000 0.216 143 P C 1.281 178.298 177.300 -0.472 0.000 1.150 143 P CA 1.160 63.836 63.100 -0.706 0.000 0.837 143 P CB 0.195 31.509 31.700 -0.644 0.000 0.786 144 N N -0.275 118.255 118.700 -0.285 0.000 2.142 144 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 144 N C 2.008 177.416 175.510 -0.169 0.000 1.023 144 N CA 0.969 53.903 53.050 -0.193 0.000 0.852 144 N CB -0.708 37.699 38.487 -0.133 0.000 0.998 144 N HN 0.207 nan 8.380 nan 0.000 0.424 145 R N 1.008 121.419 120.500 -0.148 0.000 2.066 145 R HA -0.005 4.334 4.340 -0.001 0.000 0.232 145 R C 2.086 178.330 176.300 -0.093 0.000 1.131 145 R CA 1.422 57.486 56.100 -0.061 0.000 0.955 145 R CB -0.289 30.030 30.300 0.033 0.000 0.851 145 R HN 0.131 nan 8.270 nan 0.000 0.432 146 A N 1.415 124.015 122.820 -0.366 0.000 1.892 146 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 146 A C 2.091 179.566 177.584 -0.182 0.000 1.188 146 A CA 1.960 53.593 52.037 -0.673 0.000 0.631 146 A CB -0.528 17.724 19.000 -1.246 0.000 0.822 146 A HN 0.410 nan 8.150 nan 0.000 0.447 147 K N -0.923 119.405 120.400 -0.120 0.000 2.103 147 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 147 K C 2.381 178.989 176.600 0.012 0.000 1.048 147 K CA 1.480 57.779 56.287 0.021 0.000 0.930 147 K CB -0.178 32.307 32.500 -0.026 0.000 0.716 147 K HN 0.419 nan 8.250 nan 0.000 0.444 148 R N 0.210 120.679 120.500 -0.051 0.000 2.073 148 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 148 R C 2.273 178.621 176.300 0.081 0.000 1.134 148 R CA 1.386 57.428 56.100 -0.097 0.000 0.952 148 R CB -0.401 29.709 30.300 -0.316 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.349 121.379 119.914 0.195 0.000 2.343 149 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 149 V C 2.257 178.497 176.094 0.244 0.000 1.051 149 V CA 1.661 64.116 62.300 0.259 0.000 1.036 149 V CB -0.385 31.698 31.823 0.434 0.000 0.654 149 V HN 0.280 nan 8.190 nan 0.000 0.451 150 I N -0.018 120.756 120.570 0.339 0.000 2.286 150 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 150 I C 2.521 178.778 176.117 0.233 0.000 1.115 150 I CA 1.785 63.309 61.300 0.373 0.000 1.392 150 I CB -0.571 37.617 38.000 0.313 0.000 1.065 150 I HN 0.298 nan 8.210 nan 0.000 0.418 151 T N -0.063 114.566 114.554 0.126 0.000 2.821 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 151 T C 1.890 176.593 174.700 0.005 0.000 1.046 151 T CA 1.871 64.006 62.100 0.059 0.000 1.139 151 T CB -0.241 68.641 68.868 0.024 0.000 0.871 151 T HN 0.384 nan 8.240 nan 0.000 0.454 152 T N 1.610 116.149 114.554 -0.026 0.000 2.708 152 T HA -0.027 4.323 4.350 -0.001 0.000 0.266 152 T C 1.540 176.085 174.700 -0.258 0.000 1.037 152 T CA 1.023 63.009 62.100 -0.189 0.000 1.146 152 T CB -0.444 68.291 68.868 -0.221 0.000 0.865 152 T HN 0.273 nan 8.240 nan 0.000 0.435 153 F N 1.203 121.090 119.950 -0.105 0.000 2.186 153 F HA 0.136 4.663 4.527 -0.001 0.000 0.299 153 F C 2.572 178.237 175.800 -0.225 0.000 1.090 153 F CA 0.489 58.393 58.000 -0.161 0.000 1.307 153 F CB -0.418 38.598 39.000 0.027 0.000 1.019 153 F HN -0.033 nan 8.300 nan 0.000 0.489 154 R N -0.128 120.443 120.500 0.117 0.000 2.081 154 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 154 R C 2.163 178.404 176.300 -0.098 0.000 1.131 154 R CA 2.108 58.253 56.100 0.075 0.000 0.960 154 R CB -0.363 30.000 30.300 0.106 0.000 0.856 154 R HN 0.424 nan 8.270 nan 0.000 0.436 155 T N -4.997 109.463 114.554 -0.156 0.000 3.023 155 T HA 0.202 4.551 4.350 -0.001 0.000 0.249 155 T C 1.310 175.836 174.700 -0.290 0.000 1.050 155 T CA 0.648 62.640 62.100 -0.179 0.000 1.088 155 T CB 0.785 69.593 68.868 -0.099 0.000 0.946 155 T HN 0.384 nan 8.240 nan 0.000 0.480 156 G N 1.567 110.137 108.800 -0.384 0.000 2.159 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.256 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.256 156 G C 0.296 174.964 174.900 -0.387 0.000 0.977 156 G CA 0.874 45.715 45.100 -0.431 0.000 0.652 156 G HN 1.273 nan 8.290 nan 0.000 0.531 157 T N -4.216 110.140 114.554 -0.330 0.000 2.927 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.286 157 T C 0.443 174.950 174.700 -0.321 0.000 1.040 157 T CA -0.376 61.555 62.100 -0.283 0.000 1.010 157 T CB 1.420 70.231 68.868 -0.095 0.000 1.177 157 T HN 0.301 nan 8.240 nan 0.000 0.546 158 W N 0.261 121.565 121.300 0.006 0.000 3.330 158 W HA 0.240 4.899 4.660 -0.001 0.000 0.348 158 W C 0.983 177.565 176.519 0.105 0.000 1.205 158 W CA -0.586 56.800 57.345 0.067 0.000 1.841 158 W CB 0.006 29.487 29.460 0.036 0.000 1.084 158 W HN 0.741 nan 8.180 nan 0.000 0.665 159 D N 1.084 121.608 120.400 0.207 0.000 2.157 159 D HA -0.264 4.375 4.640 -0.001 0.000 0.191 159 D C 2.226 178.592 176.300 0.110 0.000 1.004 159 D CA 2.047 56.127 54.000 0.134 0.000 0.854 159 D CB -0.707 40.128 40.800 0.059 0.000 0.936 159 D HN 0.188 nan 8.370 nan 0.000 0.446 160 A N -0.747 122.122 122.820 0.082 0.000 2.172 160 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 160 A C 1.250 178.708 177.584 -0.211 0.000 1.154 160 A CA 0.868 52.858 52.037 -0.078 0.000 0.701 160 A CB -0.544 18.363 19.000 -0.154 0.000 0.789 160 A HN 0.305 nan 8.150 nan 0.000 0.465 161 Y N -0.866 119.500 120.300 0.110 0.000 2.481 161 Y HA 0.308 4.857 4.550 -0.001 0.000 0.247 161 Y C 0.929 176.862 175.900 0.056 0.000 1.151 161 Y CA -0.026 58.128 58.100 0.091 0.000 1.238 161 Y CB 0.388 38.926 38.460 0.130 0.000 1.179 161 Y HN 0.110 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.101 0.000 0.838 162 K CB 0.000 32.564 32.500 0.107 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543