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 2xp6_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMAKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.901 176.870 0.052 0.000 1.165 7 L CA 0.000 54.841 54.840 0.001 0.000 0.813 7 L CB 0.000 42.101 42.059 0.070 0.000 0.961 8 P HA 0.374 nan 4.420 nan 0.000 0.277 8 P C -2.672 174.767 177.300 0.231 0.000 1.271 8 P CA -1.409 61.773 63.100 0.136 0.000 0.795 8 P CB -0.356 31.413 31.700 0.114 0.000 1.101 9 P HA 0.021 nan 4.420 nan 0.000 0.259 9 P C 0.977 178.221 177.300 -0.094 0.000 1.163 9 P CA 1.737 64.857 63.100 0.034 0.000 0.760 9 P CB -0.246 31.465 31.700 0.019 0.000 0.762 10 G N 1.330 109.991 108.800 -0.232 0.000 2.268 10 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.240 10 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.240 10 G C -0.336 174.165 174.900 -0.665 0.000 1.010 10 G CA -0.604 44.084 45.100 -0.688 0.000 0.618 10 G HN 0.418 nan 8.290 nan 0.000 0.516 11 W N 2.100 123.244 121.300 -0.261 0.000 2.287 11 W HA 0.664 5.323 4.660 -0.002 0.000 0.313 11 W C 0.398 176.766 176.519 -0.252 0.000 1.267 11 W CA -0.299 56.904 57.345 -0.237 0.000 1.201 11 W CB 0.785 30.173 29.460 -0.120 0.000 1.196 11 W HN 0.013 nan 8.180 nan 0.000 0.536 12 E N 1.979 122.057 120.200 -0.203 0.000 2.408 12 E HA 0.265 4.614 4.350 -0.002 0.000 0.275 12 E C -1.248 175.273 176.600 -0.132 0.000 0.935 12 E CA -1.358 54.892 56.400 -0.251 0.000 0.775 12 E CB 2.155 31.558 29.700 -0.494 0.000 1.277 12 E HN 0.296 nan 8.360 nan 0.000 0.455 13 K N 0.643 121.022 120.400 -0.035 0.000 2.249 13 K HA 0.621 4.939 4.320 -0.002 0.000 0.280 13 K C -0.760 175.792 176.600 -0.081 0.000 1.033 13 K CA -0.140 56.034 56.287 -0.188 0.000 0.946 13 K CB 0.940 33.325 32.500 -0.191 0.000 1.005 13 K HN 0.571 nan 8.250 nan 0.000 0.469 14 A N 3.456 126.068 122.820 -0.348 0.000 2.485 14 A HA 0.618 4.937 4.320 -0.002 0.000 0.292 14 A C -1.405 176.000 177.584 -0.297 0.000 1.147 14 A CA -0.900 50.912 52.037 -0.374 0.000 0.750 14 A CB 1.419 19.973 19.000 -0.744 0.000 1.331 14 A HN 0.736 nan 8.150 nan 0.000 0.419 15 M N 1.093 120.671 119.600 -0.038 0.000 2.238 15 M HA 0.461 4.939 4.480 -0.002 0.000 0.350 15 M C 0.329 176.849 176.300 0.367 0.000 1.138 15 M CA 0.055 55.447 55.300 0.154 0.000 1.040 15 M CB 1.569 34.227 32.600 0.096 0.000 1.639 15 M HN 0.758 nan 8.290 nan 0.000 0.451 16 S N 3.303 119.268 115.700 0.442 0.000 2.531 16 S HA 0.218 4.686 4.470 -0.002 0.000 0.279 16 S C 1.023 175.730 174.600 0.177 0.000 1.305 16 S CA -0.330 58.060 58.200 0.317 0.000 1.058 16 S CB 0.443 63.889 63.200 0.409 0.000 0.899 16 S HN 0.883 nan 8.310 nan 0.000 0.493 17 R N 3.241 123.805 120.500 0.107 0.000 2.246 17 R HA 0.160 4.499 4.340 -0.002 0.000 0.199 17 R C 1.638 177.973 176.300 0.059 0.000 0.984 17 R CA 0.941 57.084 56.100 0.071 0.000 1.015 17 R CB -0.466 29.860 30.300 0.045 0.000 0.930 17 R HN 0.520 nan 8.270 nan 0.000 0.475 18 S N 0.454 116.193 115.700 0.066 0.000 2.362 18 S HA -0.087 4.381 4.470 -0.002 0.000 0.221 18 S C 1.819 176.456 174.600 0.062 0.000 1.032 18 S CA 1.421 59.657 58.200 0.059 0.000 0.973 18 S CB 0.144 63.382 63.200 0.062 0.000 0.849 18 S HN 0.586 nan 8.310 nan 0.000 0.465 19 S N -0.579 115.178 115.700 0.096 0.000 2.514 19 S HA 0.354 4.823 4.470 -0.002 0.000 0.223 19 S C 1.551 176.182 174.600 0.052 0.000 1.046 19 S CA 1.126 59.361 58.200 0.057 0.000 0.914 19 S CB 0.249 63.471 63.200 0.036 0.000 0.807 19 S HN 0.738 nan 8.310 nan 0.000 0.497 20 G N 1.446 110.303 108.800 0.096 0.000 2.234 20 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.260 20 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.260 20 G C 0.251 175.215 174.900 0.107 0.000 0.987 20 G CA 0.255 45.406 45.100 0.086 0.000 0.625 20 G HN 0.622 nan 8.290 nan 0.000 0.532 21 R N 0.620 121.195 120.500 0.125 0.000 2.594 21 R HA 0.458 4.796 4.340 -0.002 0.000 0.272 21 R C 1.273 177.777 176.300 0.339 0.000 1.074 21 R CA 0.211 56.406 56.100 0.159 0.000 1.105 21 R CB 1.036 31.336 30.300 0.000 0.000 1.008 21 R HN 0.639 nan 8.270 nan 0.000 0.472 22 V N 1.991 122.048 119.914 0.239 0.000 2.843 22 V HA 0.236 4.355 4.120 -0.002 0.000 0.305 22 V C -0.432 175.873 176.094 0.351 0.000 1.065 22 V CA -0.076 62.322 62.300 0.163 0.000 1.116 22 V CB 0.167 31.977 31.823 -0.021 0.000 0.968 22 V HN 0.808 nan 8.190 nan 0.000 0.487 23 Y N 1.919 122.207 120.300 -0.020 0.000 2.818 23 Y HA 0.844 5.393 4.550 -0.003 0.000 0.322 23 Y C -1.536 174.183 175.900 -0.301 0.000 1.323 23 Y CA -1.900 56.193 58.100 -0.013 0.000 1.090 23 Y CB 1.429 39.806 38.460 -0.138 0.000 1.328 23 Y HN 0.555 nan 8.280 nan 0.000 0.482 24 Y N 1.626 122.065 120.300 0.233 0.000 2.409 24 Y HA 0.611 5.160 4.550 -0.002 0.000 0.343 24 Y C -0.739 175.478 175.900 0.528 0.000 0.973 24 Y CA -1.428 56.820 58.100 0.247 0.000 1.064 24 Y CB 1.827 40.393 38.460 0.178 0.000 1.207 24 Y HN 0.640 nan 8.280 nan 0.000 0.452 25 F N 0.214 120.372 119.950 0.346 0.000 2.603 25 F HA 0.652 5.178 4.527 -0.002 0.000 0.317 25 F C -1.140 174.617 175.800 -0.071 0.000 1.066 25 F CA -1.054 57.061 58.000 0.192 0.000 0.941 25 F CB 1.756 40.828 39.000 0.120 0.000 1.291 25 F HN 0.375 nan 8.300 nan 0.000 0.472 26 N N 1.037 119.434 118.700 -0.505 0.000 2.399 26 N HA 0.167 4.906 4.740 -0.002 0.000 0.280 26 N C -0.176 175.077 175.510 -0.429 0.000 1.008 26 N CA -0.442 52.046 53.050 -0.937 0.000 0.894 26 N CB 0.964 38.478 38.487 -1.621 0.000 1.273 26 N HN 1.017 nan 8.380 nan 0.000 0.486 27 H N 2.619 121.528 119.070 -0.268 0.000 2.551 27 H HA 0.269 4.823 4.556 -0.002 0.000 0.266 27 H C 1.191 176.486 175.328 -0.055 0.000 0.977 27 H CA 0.482 56.516 56.048 -0.024 0.000 1.163 27 H CB 0.239 30.027 29.762 0.044 0.000 1.381 27 H HN 0.486 nan 8.280 nan 0.000 0.581 28 I N 0.543 120.889 120.570 -0.373 0.000 2.628 28 I HA -0.063 4.105 4.170 -0.002 0.000 0.255 28 I C 1.769 177.804 176.117 -0.137 0.000 1.119 28 I CA 1.337 62.516 61.300 -0.202 0.000 1.448 28 I CB 0.099 37.946 38.000 -0.256 0.000 1.133 28 I HN 0.467 nan 8.210 nan 0.000 0.438 29 T N -3.750 110.671 114.554 -0.222 0.000 3.054 29 T HA 0.224 4.573 4.350 -0.002 0.000 0.255 29 T C 0.673 175.321 174.700 -0.085 0.000 1.035 29 T CA -0.110 61.898 62.100 -0.154 0.000 0.941 29 T CB -0.441 68.302 68.868 -0.208 0.000 1.026 29 T HN 0.323 nan 8.240 nan 0.000 0.533 30 N N 1.008 119.673 118.700 -0.059 0.000 2.678 30 N HA -0.178 4.560 4.740 -0.002 0.000 0.250 30 N C 0.212 175.734 175.510 0.020 0.000 1.136 30 N CA 0.049 53.119 53.050 0.033 0.000 0.757 30 N CB -1.248 37.303 38.487 0.107 0.000 1.135 30 N HN 0.802 nan 8.380 nan 0.000 0.565 31 A N 0.748 123.523 122.820 -0.076 0.000 2.386 31 A HA 0.579 4.898 4.320 -0.002 0.000 0.248 31 A C 0.622 178.267 177.584 0.102 0.000 1.082 31 A CA 0.631 52.666 52.037 -0.003 0.000 0.789 31 A CB 0.553 19.544 19.000 -0.015 0.000 1.025 31 A HN 0.479 nan 8.150 nan 0.000 0.490 32 S N 1.057 116.884 115.700 0.213 0.000 2.543 32 S HA 0.687 5.156 4.470 -0.002 0.000 0.271 32 S C -1.036 173.688 174.600 0.207 0.000 1.148 32 S CA -0.670 57.719 58.200 0.314 0.000 0.914 32 S CB 1.412 64.755 63.200 0.237 0.000 1.096 32 S HN 1.248 nan 8.310 nan 0.000 0.471 33 Q N 1.033 120.986 119.800 0.255 0.000 2.575 33 Q HA 0.422 4.761 4.340 -0.002 0.000 0.290 33 Q C -0.922 175.136 176.000 0.097 0.000 0.963 33 Q CA -1.187 54.659 55.803 0.073 0.000 0.783 33 Q CB 0.434 29.272 28.738 0.166 0.000 1.467 33 Q HN 0.687 nan 8.270 nan 0.000 0.402 34 W N 0.651 122.117 121.300 0.276 0.000 2.443 34 W HA 0.058 4.716 4.660 -0.003 0.000 0.296 34 W C 0.153 176.866 176.519 0.324 0.000 1.202 34 W CA 0.227 57.747 57.345 0.293 0.000 1.312 34 W CB 0.353 29.914 29.460 0.168 0.000 1.120 34 W HN 0.589 nan 8.180 nan 0.000 0.536 35 E N 1.048 121.475 120.200 0.379 0.000 2.392 35 E HA 0.043 4.392 4.350 -0.002 0.000 0.264 35 E C 0.152 176.648 176.600 -0.174 0.000 1.024 35 E CA -0.197 56.284 56.400 0.135 0.000 0.903 35 E CB 0.344 30.072 29.700 0.046 0.000 0.963 35 E HN -0.078 nan 8.360 nan 0.000 0.432 36 R N 3.998 124.249 120.500 -0.414 0.000 2.489 36 R HA 0.090 4.429 4.340 -0.002 0.000 0.287 36 R C -2.002 173.832 176.300 -0.777 0.000 1.053 36 R CA -1.373 54.091 56.100 -1.060 0.000 1.036 36 R CB 0.228 30.140 30.300 -0.647 0.000 0.966 36 R HN 0.337 nan 8.270 nan 0.000 0.432 37 P HA 0.074 nan 4.420 nan 0.000 0.271 37 P C -1.271 175.689 177.300 -0.567 0.000 1.226 37 P CA 0.012 62.564 63.100 -0.913 0.000 0.765 37 P CB 1.308 32.009 31.700 -1.666 0.000 0.835 52 P HA 0.199 nan 4.420 nan 0.000 0.269 52 P C 0.159 177.564 177.300 0.174 0.000 1.217 52 P CA 0.031 63.181 63.100 0.082 0.000 0.783 52 P CB 1.211 32.914 31.700 0.005 0.000 0.898 53 A N 2.645 125.534 122.820 0.115 0.000 1.935 53 A HA 0.020 4.339 4.320 -0.002 0.000 0.214 53 A C 1.071 178.776 177.584 0.201 0.000 1.178 53 A CA 0.777 52.890 52.037 0.126 0.000 0.640 53 A CB -0.043 18.992 19.000 0.059 0.000 0.825 53 A HN 0.632 nan 8.150 nan 0.000 0.447 54 R N -0.912 119.653 120.500 0.107 0.000 2.807 54 R HA 0.563 4.902 4.340 -0.002 0.000 0.276 54 R C -1.221 174.933 176.300 -0.243 0.000 0.979 54 R CA -0.457 55.648 56.100 0.009 0.000 0.928 54 R CB 2.155 32.436 30.300 -0.032 0.000 1.191 54 R HN 0.218 nan 8.270 nan 0.000 0.471 55 V N -1.458 118.079 119.914 -0.627 0.000 3.001 55 V HA 0.665 4.784 4.120 -0.002 0.000 0.314 55 V C -0.513 175.147 176.094 -0.724 0.000 1.099 55 V CA -1.178 60.676 62.300 -0.744 0.000 0.989 55 V CB 2.211 33.389 31.823 -1.074 0.000 1.040 55 V HN 0.767 nan 8.190 nan 0.000 0.434 56 R N 1.034 121.281 120.500 -0.421 0.000 2.494 56 R HA 0.794 5.133 4.340 -0.002 0.000 0.305 56 R C -1.582 174.653 176.300 -0.107 0.000 0.959 56 R CA -0.180 55.788 56.100 -0.220 0.000 0.864 56 R CB 1.502 31.743 30.300 -0.099 0.000 1.159 56 R HN 0.999 nan 8.270 nan 0.000 0.446 57 C N 1.412 120.790 119.300 0.129 0.000 2.994 57 C HA 0.611 5.070 4.460 -0.002 0.000 0.304 57 C C -0.451 174.689 174.990 0.250 0.000 1.273 57 C CA -0.602 58.520 59.018 0.173 0.000 1.537 57 C CB 2.457 30.375 27.740 0.296 0.000 2.001 57 C HN 0.874 nan 8.230 nan 0.000 0.471 58 S N -0.479 115.338 115.700 0.194 0.000 2.664 58 S HA 0.822 5.291 4.470 -0.002 0.000 0.304 58 S C -0.827 174.108 174.600 0.559 0.000 1.099 58 S CA -0.549 57.869 58.200 0.364 0.000 1.003 58 S CB 1.327 64.752 63.200 0.374 0.000 1.092 58 S HN 1.001 nan 8.310 nan 0.000 0.525 59 H N -1.018 118.379 119.070 0.545 0.000 2.990 59 H HA 0.791 5.346 4.556 -0.002 0.000 0.343 59 H C -1.642 173.962 175.328 0.461 0.000 1.270 59 H CA -1.226 55.202 56.048 0.634 0.000 1.118 59 H CB 1.023 31.183 29.762 0.663 0.000 1.861 59 H HN 0.536 nan 8.280 nan 0.000 0.544 60 L N 2.377 123.659 121.223 0.098 0.000 2.409 60 L HA 0.488 4.827 4.340 -0.002 0.000 0.272 60 L C -1.840 174.929 176.870 -0.167 0.000 0.980 60 L CA -1.237 53.472 54.840 -0.219 0.000 0.826 60 L CB 1.718 43.616 42.059 -0.269 0.000 1.268 60 L HN 0.681 nan 8.230 nan 0.000 0.407 61 L N 5.903 126.954 121.223 -0.286 0.000 2.322 61 L HA 0.668 5.007 4.340 -0.002 0.000 0.281 61 L C -1.283 175.514 176.870 -0.122 0.000 1.014 61 L CA -0.239 54.472 54.840 -0.214 0.000 0.815 61 L CB 1.906 43.835 42.059 -0.216 0.000 1.247 61 L HN 0.371 nan 8.230 nan 0.000 0.421 62 V N 5.473 125.326 119.914 -0.102 0.000 2.350 62 V HA 0.448 4.567 4.120 -0.002 0.000 0.285 62 V C 0.123 176.164 176.094 -0.088 0.000 1.014 62 V CA -0.820 61.453 62.300 -0.044 0.000 0.831 62 V CB 1.254 33.093 31.823 0.026 0.000 1.000 62 V HN 0.735 nan 8.190 nan 0.000 0.433 63 K N 3.042 123.371 120.400 -0.118 0.000 2.107 63 K HA 0.625 4.944 4.320 -0.002 0.000 0.251 63 K C -0.477 176.047 176.600 -0.126 0.000 1.012 63 K CA -0.511 55.655 56.287 -0.202 0.000 0.920 63 K CB 0.956 33.346 32.500 -0.182 0.000 1.033 63 K HN 0.977 nan 8.250 nan 0.000 0.478 64 H N -3.232 115.819 119.070 -0.031 0.000 2.943 64 H HA 0.171 4.725 4.556 -0.002 0.000 0.323 64 H C 0.678 176.000 175.328 -0.010 0.000 1.296 64 H CA -0.633 55.403 56.048 -0.020 0.000 1.155 64 H CB 0.728 30.488 29.762 -0.003 0.000 1.882 64 H HN 0.480 nan 8.280 nan 0.000 0.553 65 S N -0.910 114.902 115.700 0.187 0.000 2.419 65 S HA -0.240 4.228 4.470 -0.002 0.000 0.235 65 S C 1.115 175.799 174.600 0.140 0.000 1.019 65 S CA 1.664 59.930 58.200 0.110 0.000 0.982 65 S CB -0.508 62.739 63.200 0.078 0.000 0.789 65 S HN 0.706 nan 8.310 nan 0.000 0.490 66 Q N 1.113 121.123 119.800 0.349 0.000 2.360 66 Q HA 0.277 4.616 4.340 -0.002 0.000 0.202 66 Q C -0.061 176.008 176.000 0.116 0.000 0.915 66 Q CA -0.219 55.740 55.803 0.260 0.000 0.943 66 Q CB 0.315 29.227 28.738 0.289 0.000 1.064 66 Q HN 0.494 nan 8.270 nan 0.000 0.511 67 S N 1.093 116.679 115.700 -0.190 0.000 2.559 67 S HA -0.071 4.398 4.470 -0.002 0.000 0.282 67 S C 1.283 175.841 174.600 -0.070 0.000 1.336 67 S CA -0.144 57.913 58.200 -0.237 0.000 1.037 67 S CB 0.674 63.664 63.200 -0.351 0.000 0.853 67 S HN 0.472 nan 8.310 nan 0.000 0.523 68 R N 1.943 122.421 120.500 -0.037 0.000 2.103 68 R HA -0.141 4.197 4.340 -0.002 0.000 0.242 68 R C 0.282 176.570 176.300 -0.018 0.000 1.142 68 R CA 1.169 57.263 56.100 -0.010 0.000 0.960 68 R CB -0.390 29.912 30.300 0.003 0.000 0.858 68 R HN 0.591 nan 8.270 nan 0.000 0.439 69 R N 0.938 121.417 120.500 -0.035 0.000 2.468 69 R HA 0.337 4.675 4.340 -0.002 0.000 0.302 69 R C -2.725 173.545 176.300 -0.050 0.000 1.041 69 R CA -2.171 53.910 56.100 -0.031 0.000 0.899 69 R CB 1.672 31.961 30.300 -0.018 0.000 1.167 69 R HN 0.015 nan 8.270 nan 0.000 0.483 70 P HA 0.095 nan 4.420 nan 0.000 0.220 70 P C -0.731 176.539 177.300 -0.049 0.000 1.806 70 P CA 0.138 63.202 63.100 -0.059 0.000 0.976 70 P CB 0.411 32.089 31.700 -0.037 0.000 1.952 71 S N 0.280 115.949 115.700 -0.053 0.000 2.541 71 S HA 0.710 5.179 4.470 -0.002 0.000 0.271 71 S C -0.893 173.675 174.600 -0.053 0.000 1.133 71 S CA -0.272 57.901 58.200 -0.044 0.000 0.876 71 S CB 1.361 64.548 63.200 -0.021 0.000 1.105 71 S HN 0.311 nan 8.310 nan 0.000 0.470 72 S N 3.623 119.281 115.700 -0.071 0.000 2.643 72 S HA 0.460 4.928 4.470 -0.002 0.000 0.270 72 S C 0.853 175.420 174.600 -0.055 0.000 1.166 72 S CA -0.596 57.556 58.200 -0.081 0.000 0.815 72 S CB 0.156 63.231 63.200 -0.209 0.000 1.139 72 S HN 1.171 nan 8.310 nan 0.000 0.472 73 W N 1.410 122.702 121.300 -0.014 0.000 2.350 73 W HA -0.095 4.564 4.660 -0.002 0.000 0.289 73 W C 1.224 177.737 176.519 -0.010 0.000 1.215 73 W CA 1.207 58.544 57.345 -0.014 0.000 1.236 73 W CB -0.850 28.598 29.460 -0.019 0.000 1.130 73 W HN 0.718 nan 8.180 nan 0.000 0.541 74 R N 0.636 120.587 120.500 -0.916 0.000 2.119 74 R HA 0.019 4.358 4.340 -0.002 0.000 0.222 74 R C 0.863 176.972 176.300 -0.318 0.000 1.088 74 R CA 1.030 56.634 56.100 -0.828 0.000 0.984 74 R CB -0.154 29.571 30.300 -0.958 0.000 0.884 74 R HN 0.229 nan 8.270 nan 0.000 0.447 75 Q N 0.078 119.738 119.800 -0.233 0.000 2.313 75 Q HA 0.039 4.378 4.340 -0.002 0.000 0.255 75 Q C -0.425 175.526 176.000 -0.081 0.000 0.944 75 Q CA -0.206 55.521 55.803 -0.126 0.000 0.881 75 Q CB 2.172 30.831 28.738 -0.133 0.000 1.375 75 Q HN 0.055 nan 8.270 nan 0.000 0.422 76 E N 3.258 123.432 120.200 -0.043 0.000 2.110 76 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 76 E C -0.246 176.338 176.600 -0.027 0.000 0.988 76 E CA 0.973 57.359 56.400 -0.023 0.000 0.804 76 E CB 0.440 30.135 29.700 -0.008 0.000 0.745 76 E HN 0.328 nan 8.360 nan 0.000 0.458 77 K N 1.121 121.502 120.400 -0.031 0.000 2.535 77 K HA 0.204 4.523 4.320 -0.002 0.000 0.253 77 K C -1.136 175.443 176.600 -0.035 0.000 0.953 77 K CA -0.615 55.656 56.287 -0.027 0.000 0.863 77 K CB 0.895 33.384 32.500 -0.017 0.000 1.111 77 K HN 0.023 nan 8.250 nan 0.000 0.431 78 I N 5.086 125.632 120.570 -0.040 0.000 2.337 78 I HA 0.020 4.189 4.170 -0.002 0.000 0.291 78 I C 1.532 177.637 176.117 -0.020 0.000 1.046 78 I CA 0.130 61.404 61.300 -0.043 0.000 1.324 78 I CB 0.825 38.789 38.000 -0.060 0.000 1.409 78 I HN 0.761 nan 8.210 nan 0.000 0.494 79 T N 3.396 117.941 114.554 -0.016 0.000 3.015 79 T HA 0.058 4.406 4.350 -0.002 0.000 0.250 79 T C 0.985 175.690 174.700 0.008 0.000 1.057 79 T CA -0.407 61.691 62.100 -0.003 0.000 1.066 79 T CB 0.098 68.961 68.868 -0.008 0.000 0.959 79 T HN 0.644 nan 8.240 nan 0.000 0.488 80 R N 2.694 123.197 120.500 0.006 0.000 2.697 80 R HA 0.221 4.560 4.340 -0.002 0.000 0.265 80 R C 0.239 176.566 176.300 0.047 0.000 1.009 80 R CA 0.150 56.257 56.100 0.012 0.000 1.099 80 R CB -0.441 29.859 30.300 0.001 0.000 0.965 80 R HN 0.285 nan 8.270 nan 0.000 0.428 81 T N -0.726 113.839 114.554 0.019 0.000 2.899 81 T HA 0.071 4.420 4.350 -0.002 0.000 0.295 81 T C 1.151 175.833 174.700 -0.030 0.000 1.033 81 T CA -0.597 61.506 62.100 0.005 0.000 1.084 81 T CB 1.418 70.273 68.868 -0.022 0.000 0.979 81 T HN 0.819 nan 8.240 nan 0.000 0.532 82 K N 0.817 121.110 120.400 -0.178 0.000 2.127 82 K HA -0.297 4.021 4.320 -0.002 0.000 0.212 82 K C 2.106 178.615 176.600 -0.152 0.000 1.050 82 K CA 2.478 58.494 56.287 -0.451 0.000 0.929 82 K CB -0.211 31.958 32.500 -0.552 0.000 0.715 82 K HN 0.936 nan 8.250 nan 0.000 0.457 83 E N 0.113 120.262 120.200 -0.084 0.000 2.112 83 E HA -0.169 4.180 4.350 -0.002 0.000 0.190 83 E C 1.583 178.160 176.600 -0.039 0.000 0.979 83 E CA 0.940 57.318 56.400 -0.037 0.000 0.814 83 E CB 0.010 29.689 29.700 -0.034 0.000 0.762 83 E HN 0.379 nan 8.360 nan 0.000 0.460 84 E N 0.683 120.856 120.200 -0.044 0.000 2.077 84 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 84 E C 2.074 178.634 176.600 -0.066 0.000 0.989 84 E CA 1.197 57.565 56.400 -0.053 0.000 0.800 84 E CB -0.158 29.515 29.700 -0.045 0.000 0.746 84 E HN 0.442 nan 8.360 nan 0.000 0.452 85 A N 1.019 123.818 122.820 -0.036 0.000 1.908 85 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 85 A C 2.153 179.698 177.584 -0.065 0.000 1.181 85 A CA 1.206 53.228 52.037 -0.024 0.000 0.627 85 A CB -0.555 18.497 19.000 0.088 0.000 0.818 85 A HN 0.257 nan 8.150 nan 0.000 0.445 86 L N -0.530 120.666 121.223 -0.046 0.000 2.083 86 L HA -0.110 4.228 4.340 -0.002 0.000 0.209 86 L C 2.129 178.951 176.870 -0.081 0.000 1.083 86 L CA 2.379 57.192 54.840 -0.045 0.000 0.752 86 L CB -0.609 41.484 42.059 0.057 0.000 0.899 86 L HN 0.302 nan 8.230 nan 0.000 0.433 87 E N -0.173 119.972 120.200 -0.092 0.000 2.085 87 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 87 E C 2.240 178.702 176.600 -0.230 0.000 0.994 87 E CA 1.562 57.886 56.400 -0.127 0.000 0.801 87 E CB -0.498 29.139 29.700 -0.105 0.000 0.743 87 E HN 0.522 nan 8.360 nan 0.000 0.453 88 L N 0.089 121.133 121.223 -0.298 0.000 1.989 88 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 88 L C 2.358 178.755 176.870 -0.789 0.000 1.071 88 L CA 0.831 55.321 54.840 -0.582 0.000 0.749 88 L CB -0.421 41.357 42.059 -0.469 0.000 0.890 88 L HN 0.187 nan 8.230 nan 0.000 0.431 89 I N 0.229 120.578 120.570 -0.367 0.000 2.151 89 I HA -0.333 3.835 4.170 -0.002 0.000 0.243 89 I C 2.291 178.343 176.117 -0.109 0.000 1.080 89 I CA 1.650 62.868 61.300 -0.135 0.000 1.339 89 I CB -1.215 36.747 38.000 -0.063 0.000 1.039 89 I HN 0.422 nan 8.210 nan 0.000 0.409 90 N N 1.178 119.802 118.700 -0.125 0.000 2.104 90 N HA -0.133 4.605 4.740 -0.002 0.000 0.190 90 N C 1.966 177.425 175.510 -0.085 0.000 1.024 90 N CA 1.641 54.649 53.050 -0.071 0.000 0.853 90 N CB -0.818 37.632 38.487 -0.063 0.000 1.008 90 N HN 0.437 nan 8.380 nan 0.000 0.424 91 G N 0.055 108.741 108.800 -0.190 0.000 2.446 91 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 91 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 91 G C 1.403 176.267 174.900 -0.060 0.000 1.168 91 G CA 0.601 45.593 45.100 -0.179 0.000 0.771 91 G HN 0.417 nan 8.290 nan 0.000 0.551 92 Y N 0.221 120.502 120.300 -0.033 0.000 2.224 92 Y HA -0.019 4.530 4.550 -0.002 0.000 0.289 92 Y C 2.796 178.718 175.900 0.038 0.000 1.146 92 Y CA 0.210 58.308 58.100 -0.003 0.000 1.182 92 Y CB -0.128 38.324 38.460 -0.013 0.000 0.983 92 Y HN 0.123 nan 8.280 nan 0.000 0.524 93 I N 0.161 120.842 120.570 0.185 0.000 2.202 93 I HA -0.337 3.832 4.170 -0.002 0.000 0.242 93 I C 2.352 178.539 176.117 0.117 0.000 1.091 93 I CA 1.357 62.747 61.300 0.150 0.000 1.368 93 I CB -0.474 37.591 38.000 0.108 0.000 1.058 93 I HN 0.331 nan 8.210 nan 0.000 0.410 94 Q N 0.700 120.548 119.800 0.080 0.000 2.096 94 Q HA -0.283 4.056 4.340 -0.002 0.000 0.208 94 Q C 2.208 178.259 176.000 0.086 0.000 0.993 94 Q CA 1.764 57.606 55.803 0.066 0.000 0.862 94 Q CB -0.193 28.567 28.738 0.036 0.000 0.915 94 Q HN 0.487 nan 8.270 nan 0.000 0.416 95 K N 0.104 120.568 120.400 0.106 0.000 2.155 95 K HA -0.058 4.260 4.320 -0.002 0.000 0.203 95 K C 2.044 178.715 176.600 0.117 0.000 1.052 95 K CA 0.771 57.125 56.287 0.111 0.000 0.948 95 K CB 0.009 32.591 32.500 0.136 0.000 0.728 95 K HN 0.217 nan 8.250 nan 0.000 0.448 96 I N 1.251 121.905 120.570 0.140 0.000 2.202 96 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 96 I C 2.198 178.388 176.117 0.122 0.000 1.091 96 I CA 1.291 62.679 61.300 0.148 0.000 1.368 96 I CB -0.111 38.012 38.000 0.205 0.000 1.058 96 I HN 0.057 nan 8.210 nan 0.000 0.410 97 K N 0.507 120.975 120.400 0.113 0.000 2.148 97 K HA -0.123 4.196 4.320 -0.002 0.000 0.204 97 K C 2.218 178.870 176.600 0.088 0.000 1.050 97 K CA 1.741 58.086 56.287 0.097 0.000 0.942 97 K CB -0.137 32.417 32.500 0.091 0.000 0.724 97 K HN 0.401 nan 8.250 nan 0.000 0.446 98 S N -0.871 114.879 115.700 0.083 0.000 2.496 98 S HA 0.049 4.518 4.470 -0.002 0.000 0.224 98 S C 1.459 176.100 174.600 0.069 0.000 0.996 98 S CA 0.699 58.943 58.200 0.073 0.000 0.927 98 S CB 0.298 63.538 63.200 0.067 0.000 0.774 98 S HN 0.422 nan 8.310 nan 0.000 0.524 99 G N 1.054 109.899 108.800 0.075 0.000 2.176 99 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.253 99 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.253 99 G C 0.535 175.474 174.900 0.065 0.000 0.979 99 G CA 0.409 45.550 45.100 0.069 0.000 0.641 99 G HN 0.550 nan 8.290 nan 0.000 0.530 100 E N -0.145 120.096 120.200 0.068 0.000 2.085 100 E HA -0.030 4.319 4.350 -0.002 0.000 0.194 100 E C 0.807 177.449 176.600 0.070 0.000 0.994 100 E CA 1.273 57.712 56.400 0.065 0.000 0.801 100 E CB 0.043 29.784 29.700 0.067 0.000 0.743 100 E HN 0.567 nan 8.360 nan 0.000 0.453 101 E N 0.928 121.177 120.200 0.082 0.000 2.367 101 E HA 0.136 4.484 4.350 -0.002 0.000 0.273 101 E C -1.324 175.326 176.600 0.083 0.000 0.903 101 E CA -0.593 55.854 56.400 0.079 0.000 0.764 101 E CB 1.789 31.547 29.700 0.096 0.000 1.252 101 E HN 0.055 nan 8.360 nan 0.000 0.446 102 D N -0.129 120.314 120.400 0.071 0.000 2.277 102 D HA 0.122 4.760 4.640 -0.002 0.000 0.250 102 D C 0.911 177.275 176.300 0.107 0.000 1.032 102 D CA -0.671 53.391 54.000 0.104 0.000 0.947 102 D CB 0.713 41.573 40.800 0.101 0.000 1.159 102 D HN 0.333 nan 8.370 nan 0.000 0.460 103 F N 0.699 120.667 119.950 0.030 0.000 2.065 103 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 103 F C 1.890 177.692 175.800 0.003 0.000 1.112 103 F CA 1.953 59.968 58.000 0.026 0.000 1.212 103 F CB -0.070 38.953 39.000 0.038 0.000 0.975 103 F HN 0.367 nan 8.300 nan 0.000 0.476 104 E N -0.167 120.147 120.200 0.190 0.000 2.097 104 E HA -0.242 4.106 4.350 -0.002 0.000 0.196 104 E C 2.445 178.997 176.600 -0.081 0.000 1.000 104 E CA 1.641 58.088 56.400 0.077 0.000 0.804 104 E CB -0.702 29.071 29.700 0.122 0.000 0.740 104 E HN 0.385 nan 8.360 nan 0.000 0.454 105 S N -0.207 115.450 115.700 -0.073 0.000 2.356 105 S HA -0.091 4.377 4.470 -0.002 0.000 0.223 105 S C 1.845 176.315 174.600 -0.217 0.000 1.032 105 S CA 0.859 58.990 58.200 -0.116 0.000 1.005 105 S CB -0.195 62.970 63.200 -0.058 0.000 0.867 105 S HN 0.190 nan 8.310 nan 0.000 0.449 106 L N 0.931 122.017 121.223 -0.227 0.000 2.093 106 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 106 L C 2.983 179.615 176.870 -0.398 0.000 1.085 106 L CA 1.129 55.802 54.840 -0.279 0.000 0.755 106 L CB -0.784 41.100 42.059 -0.293 0.000 0.904 106 L HN 0.428 nan 8.230 nan 0.000 0.435 107 A N -0.535 122.008 122.820 -0.461 0.000 1.898 107 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 107 A C 2.524 179.983 177.584 -0.208 0.000 1.181 107 A CA 1.970 53.769 52.037 -0.397 0.000 0.620 107 A CB -0.561 18.155 19.000 -0.474 0.000 0.819 107 A HN 0.336 nan 8.150 nan 0.000 0.442 108 S N -0.319 115.261 115.700 -0.201 0.000 2.368 108 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 108 S C 2.118 176.632 174.600 -0.144 0.000 1.030 108 S CA 1.718 59.828 58.200 -0.149 0.000 0.999 108 S CB -0.284 62.821 63.200 -0.157 0.000 0.844 108 S HN 0.720 nan 8.310 nan 0.000 0.459 109 Q N -1.128 118.448 119.800 -0.373 0.000 2.212 109 Q HA 0.143 4.482 4.340 -0.002 0.000 0.199 109 Q C 0.943 176.571 176.000 -0.620 0.000 0.950 109 Q CA 0.975 56.390 55.803 -0.646 0.000 0.863 109 Q CB 0.063 27.982 28.738 -1.365 0.000 0.944 109 Q HN 0.593 nan 8.270 nan 0.000 0.465 110 F N -1.367 118.536 119.950 -0.079 0.000 2.831 110 F HA 0.227 4.753 4.527 -0.002 0.000 0.334 110 F C 0.768 176.466 175.800 -0.171 0.000 1.071 110 F CA -0.676 57.219 58.000 -0.175 0.000 1.172 110 F CB 0.931 39.714 39.000 -0.362 0.000 1.054 110 F HN -0.238 nan 8.300 nan 0.000 0.572 111 S N 1.242 116.952 115.700 0.018 0.000 2.533 111 S HA -0.023 4.446 4.470 -0.002 0.000 0.282 111 S C 0.841 175.458 174.600 0.028 0.000 1.304 111 S CA -0.268 57.923 58.200 -0.016 0.000 1.063 111 S CB 0.265 63.431 63.200 -0.057 0.000 0.881 111 S HN 0.154 nan 8.310 nan 0.000 0.493 112 D N 2.711 123.061 120.400 -0.084 0.000 2.349 112 D HA 0.052 4.690 4.640 -0.002 0.000 0.224 112 D C 0.472 176.785 176.300 0.022 0.000 1.029 112 D CA 0.199 54.106 54.000 -0.155 0.000 0.879 112 D CB -0.133 40.573 40.800 -0.158 0.000 0.906 112 D HN 0.420 nan 8.370 nan 0.000 0.528 113 C N 1.368 120.732 119.300 0.106 0.000 2.463 113 C HA 0.181 4.640 4.460 -0.002 0.000 0.380 113 C C 2.317 177.487 174.990 0.300 0.000 1.264 113 C CA -0.309 58.822 59.018 0.188 0.000 2.161 113 C CB 0.485 28.344 27.740 0.198 0.000 2.515 113 C HN 0.331 nan 8.230 nan 0.000 0.565 114 S N 2.831 118.669 115.700 0.230 0.000 2.442 114 S HA -0.166 4.303 4.470 -0.002 0.000 0.236 114 S C 1.749 176.357 174.600 0.013 0.000 1.007 114 S CA 1.447 59.707 58.200 0.100 0.000 0.965 114 S CB -0.680 62.548 63.200 0.047 0.000 0.773 114 S HN 1.202 nan 8.310 nan 0.000 0.504 115 S N 2.442 118.198 115.700 0.093 0.000 2.462 115 S HA -0.033 4.436 4.470 -0.002 0.000 0.243 115 S C 1.928 176.561 174.600 0.055 0.000 1.003 115 S CA 0.769 59.027 58.200 0.097 0.000 0.970 115 S CB -0.868 62.460 63.200 0.212 0.000 0.762 115 S HN 0.796 nan 8.310 nan 0.000 0.510 116 A N 2.692 125.539 122.820 0.045 0.000 1.948 116 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 116 A C 2.182 179.687 177.584 -0.132 0.000 1.177 116 A CA 1.634 53.670 52.037 -0.001 0.000 0.636 116 A CB -0.504 18.608 19.000 0.185 0.000 0.815 116 A HN 0.515 nan 8.150 nan 0.000 0.449 117 K N -0.198 120.068 120.400 -0.223 0.000 2.362 117 K HA 0.029 4.347 4.320 -0.002 0.000 0.200 117 K C 1.180 177.707 176.600 -0.121 0.000 1.046 117 K CA 1.079 57.225 56.287 -0.235 0.000 0.952 117 K CB -0.509 31.822 32.500 -0.282 0.000 0.753 117 K HN 0.466 nan 8.250 nan 0.000 0.466 118 A N 1.103 123.888 122.820 -0.058 0.000 2.713 118 A HA 0.234 4.553 4.320 -0.002 0.000 0.296 118 A C -0.202 177.397 177.584 0.025 0.000 1.255 118 A CA -0.509 51.521 52.037 -0.013 0.000 0.955 118 A CB -0.237 18.770 19.000 0.012 0.000 1.149 118 A HN 0.312 nan 8.150 nan 0.000 0.538 119 R N -1.365 119.136 120.500 0.002 0.000 3.641 119 R HA -0.240 4.098 4.340 -0.002 0.000 0.286 119 R C 1.083 177.450 176.300 0.112 0.000 1.153 119 R CA 0.697 56.814 56.100 0.029 0.000 0.775 119 R CB -2.466 27.866 30.300 0.053 0.000 1.215 119 R HN 1.732 nan 8.270 nan 0.000 0.474 120 G N 0.182 109.048 108.800 0.111 0.000 2.184 120 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.264 120 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.264 120 G C -0.106 174.989 174.900 0.325 0.000 0.975 120 G CA 0.348 45.582 45.100 0.223 0.000 0.642 120 G HN 0.607 nan 8.290 nan 0.000 0.536 121 D N 0.082 120.617 120.400 0.225 0.000 2.417 121 D HA 0.394 5.033 4.640 -0.002 0.000 0.250 121 D C 1.562 177.972 176.300 0.184 0.000 1.166 121 D CA -0.135 53.984 54.000 0.200 0.000 0.881 121 D CB 0.298 41.176 40.800 0.130 0.000 1.164 121 D HN 0.159 nan 8.370 nan 0.000 0.467 122 L N 3.220 124.568 121.223 0.208 0.000 2.640 122 L HA 0.351 4.690 4.340 -0.002 0.000 0.230 122 L C 1.508 178.478 176.870 0.166 0.000 1.123 122 L CA 0.153 55.085 54.840 0.154 0.000 0.900 122 L CB -0.671 41.445 42.059 0.095 0.000 1.146 122 L HN 0.755 nan 8.230 nan 0.000 0.484 123 G N 0.608 109.509 108.800 0.167 0.000 2.750 123 G HA2 -0.140 3.818 3.960 -0.002 0.000 0.228 123 G HA3 -0.140 3.818 3.960 -0.002 0.000 0.228 123 G C -0.171 174.860 174.900 0.219 0.000 1.367 123 G CA -0.412 44.779 45.100 0.151 0.000 0.871 123 G HN 0.434 nan 8.290 nan 0.000 0.560 124 A N -0.427 122.473 122.820 0.134 0.000 2.302 124 A HA 1.027 5.346 4.320 -0.002 0.000 0.285 124 A C -0.141 177.559 177.584 0.193 0.000 1.105 124 A CA 0.716 52.776 52.037 0.038 0.000 0.816 124 A CB 0.494 19.477 19.000 -0.027 0.000 1.067 124 A HN 2.201 nan 8.150 nan 0.000 0.489 125 F N -0.719 119.266 119.950 0.058 0.000 2.713 125 F HA 0.729 5.256 4.527 -0.001 0.000 0.311 125 F C -0.092 175.836 175.800 0.214 0.000 1.141 125 F CA -0.477 57.588 58.000 0.108 0.000 0.939 125 F CB 0.911 39.974 39.000 0.106 0.000 1.325 125 F HN 0.658 nan 8.300 nan 0.000 0.453 126 S N 0.187 116.135 115.700 0.413 0.000 2.726 126 S HA 0.667 5.136 4.470 -0.002 0.000 0.308 126 S C -0.535 174.261 174.600 0.328 0.000 1.115 126 S CA -1.278 57.141 58.200 0.365 0.000 0.965 126 S CB 1.541 64.841 63.200 0.166 0.000 1.145 126 S HN 0.816 nan 8.310 nan 0.000 0.532 127 R N -0.205 120.256 120.500 -0.064 0.000 2.679 127 R HA 0.408 4.747 4.340 -0.002 0.000 0.268 127 R C 1.238 177.528 176.300 -0.017 0.000 1.044 127 R CA 1.074 57.061 56.100 -0.188 0.000 1.105 127 R CB -0.123 29.923 30.300 -0.422 0.000 0.989 127 R HN 1.300 nan 8.270 nan 0.000 0.447 128 G N 1.023 109.826 108.800 0.004 0.000 2.176 128 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.232 128 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.232 128 G C 0.589 175.510 174.900 0.035 0.000 0.986 128 G CA 0.271 45.379 45.100 0.013 0.000 0.643 128 G HN 0.634 nan 8.290 nan 0.000 0.522 129 Q N -1.243 118.598 119.800 0.069 0.000 2.511 129 Q HA 0.397 4.735 4.340 -0.002 0.000 0.236 129 Q C 1.228 177.200 176.000 -0.047 0.000 0.893 129 Q CA 0.235 56.058 55.803 0.033 0.000 0.947 129 Q CB 0.321 29.110 28.738 0.085 0.000 1.110 129 Q HN 0.456 nan 8.270 nan 0.000 0.591 130 M N 0.526 120.094 119.600 -0.054 0.000 2.471 130 M HA 0.427 4.906 4.480 -0.002 0.000 0.309 130 M C -0.115 176.151 176.300 -0.057 0.000 1.186 130 M CA -0.768 54.432 55.300 -0.166 0.000 1.008 130 M CB 0.574 33.021 32.600 -0.254 0.000 1.551 130 M HN 0.054 nan 8.290 nan 0.000 0.477 131 A N 1.695 124.464 122.820 -0.084 0.000 2.584 131 A HA -0.020 4.299 4.320 -0.002 0.000 0.239 131 A C 1.254 178.883 177.584 0.074 0.000 1.043 131 A CA 0.122 52.159 52.037 0.000 0.000 0.756 131 A CB -0.099 18.901 19.000 0.001 0.000 0.963 131 A HN 0.851 nan 8.150 nan 0.000 0.511 132 K N 2.780 123.223 120.400 0.071 0.000 2.044 132 K HA -0.117 4.202 4.320 -0.002 0.000 0.210 132 K C -1.001 175.665 176.600 0.110 0.000 1.049 132 K CA 2.480 58.817 56.287 0.083 0.000 0.927 132 K CB -1.100 31.434 32.500 0.057 0.000 0.713 132 K HN 0.581 nan 8.250 nan 0.000 0.443 133 P HA -0.135 nan 4.420 nan 0.000 0.215 133 P C 1.185 178.552 177.300 0.112 0.000 1.153 133 P CA 1.092 64.264 63.100 0.121 0.000 0.853 133 P CB -0.101 31.693 31.700 0.157 0.000 0.788 134 F N 0.917 120.837 119.950 -0.049 0.000 2.069 134 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 134 F C 2.471 178.288 175.800 0.028 0.000 1.113 134 F CA 1.811 59.742 58.000 -0.113 0.000 1.214 134 F CB -0.448 38.384 39.000 -0.280 0.000 0.978 134 F HN -0.084 nan 8.300 nan 0.000 0.474 135 E N -0.072 120.338 120.200 0.349 0.000 2.058 135 E HA -0.269 4.079 4.350 -0.002 0.000 0.194 135 E C 1.804 178.618 176.600 0.356 0.000 0.997 135 E CA 1.829 58.487 56.400 0.431 0.000 0.801 135 E CB -0.278 29.600 29.700 0.296 0.000 0.746 135 E HN 0.379 nan 8.360 nan 0.000 0.450 136 D N 0.195 120.706 120.400 0.184 0.000 2.117 136 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 136 D C 1.855 178.207 176.300 0.085 0.000 0.987 136 D CA 1.368 55.444 54.000 0.126 0.000 0.829 136 D CB -0.364 40.477 40.800 0.068 0.000 0.961 136 D HN 0.326 nan 8.370 nan 0.000 0.460 137 A N 0.547 123.374 122.820 0.012 0.000 1.883 137 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 137 A C 2.456 179.985 177.584 -0.092 0.000 1.186 137 A CA 2.063 54.050 52.037 -0.084 0.000 0.624 137 A CB -0.631 18.269 19.000 -0.166 0.000 0.822 137 A HN 0.181 nan 8.150 nan 0.000 0.444 138 S N -0.794 114.862 115.700 -0.073 0.000 2.356 138 S HA -0.098 4.371 4.470 -0.002 0.000 0.223 138 S C 1.557 176.060 174.600 -0.162 0.000 1.032 138 S CA 1.499 59.636 58.200 -0.105 0.000 1.005 138 S CB -0.538 62.730 63.200 0.115 0.000 0.867 138 S HN 0.533 nan 8.310 nan 0.000 0.449 139 F N 1.505 121.446 119.950 -0.015 0.000 2.365 139 F HA 0.110 4.636 4.527 -0.003 0.000 0.300 139 F C 2.292 178.067 175.800 -0.041 0.000 1.090 139 F CA 0.602 58.582 58.000 -0.033 0.000 1.408 139 F CB -0.323 38.674 39.000 -0.005 0.000 1.060 139 F HN 0.194 nan 8.300 nan 0.000 0.534 140 A N -0.350 122.511 122.820 0.068 0.000 2.132 140 A HA 0.205 4.524 4.320 -0.002 0.000 0.213 140 A C 0.987 178.567 177.584 -0.007 0.000 1.154 140 A CA -0.015 52.026 52.037 0.007 0.000 0.753 140 A CB -0.549 18.406 19.000 -0.075 0.000 0.826 140 A HN 0.165 nan 8.150 nan 0.000 0.469 141 L N 0.505 121.703 121.223 -0.042 0.000 2.439 141 L HA 0.322 4.660 4.340 -0.002 0.000 0.269 141 L C 0.552 177.406 176.870 -0.027 0.000 1.179 141 L CA -0.470 54.354 54.840 -0.027 0.000 0.828 141 L CB 0.492 42.503 42.059 -0.079 0.000 1.106 141 L HN 0.221 nan 8.230 nan 0.000 0.467 142 R N 0.246 120.750 120.500 0.007 0.000 2.549 142 R HA 0.319 4.657 4.340 -0.002 0.000 0.267 142 R C -0.366 175.902 176.300 -0.054 0.000 1.045 142 R CA -0.515 55.571 56.100 -0.024 0.000 1.115 142 R CB 0.898 31.195 30.300 -0.005 0.000 1.121 142 R HN 0.497 nan 8.270 nan 0.000 0.543 143 T N 1.345 115.858 114.554 -0.069 0.000 2.866 143 T HA 0.216 4.565 4.350 -0.002 0.000 0.293 143 T C 1.223 175.886 174.700 -0.063 0.000 1.005 143 T CA 1.646 63.699 62.100 -0.078 0.000 1.162 143 T CB 0.233 69.057 68.868 -0.072 0.000 0.968 143 T HN 0.804 nan 8.240 nan 0.000 0.530 144 G N 3.220 111.976 108.800 -0.073 0.000 2.241 144 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.244 144 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.244 144 G C -0.019 174.846 174.900 -0.058 0.000 0.998 144 G CA -0.088 44.975 45.100 -0.062 0.000 0.621 144 G HN 0.688 nan 8.290 nan 0.000 0.519 145 E N 0.270 120.441 120.200 -0.049 0.000 2.343 145 E HA 0.604 4.953 4.350 -0.002 0.000 0.269 145 E C 0.141 176.709 176.600 -0.054 0.000 1.047 145 E CA -0.304 56.086 56.400 -0.017 0.000 0.874 145 E CB 1.177 30.899 29.700 0.036 0.000 1.033 145 E HN 0.356 nan 8.360 nan 0.000 0.409 146 M N 2.072 121.659 119.600 -0.021 0.000 2.456 146 M HA 0.230 4.709 4.480 -0.002 0.000 0.324 146 M C -0.269 176.035 176.300 0.006 0.000 1.124 146 M CA -0.500 54.776 55.300 -0.039 0.000 0.959 146 M CB 1.551 34.142 32.600 -0.014 0.000 1.692 146 M HN 0.606 nan 8.290 nan 0.000 0.444 147 S N 2.922 118.615 115.700 -0.013 0.000 2.624 147 S HA 0.669 5.137 4.470 -0.002 0.000 0.263 147 S C 0.377 175.000 174.600 0.038 0.000 1.287 147 S CA -0.365 57.827 58.200 -0.013 0.000 0.990 147 S CB 1.062 64.231 63.200 -0.052 0.000 0.950 147 S HN 0.857 nan 8.310 nan 0.000 0.561 148 G N 0.073 108.893 108.800 0.033 0.000 2.494 148 G HA2 0.508 4.467 3.960 -0.002 0.000 0.270 148 G HA3 0.508 4.467 3.960 -0.002 0.000 0.270 148 G C -2.895 172.040 174.900 0.059 0.000 1.423 148 G CA -1.807 43.328 45.100 0.060 0.000 1.055 148 G HN 0.613 nan 8.290 nan 0.000 0.536 149 P HA 0.248 nan 4.420 nan 0.000 0.263 149 P C -0.678 176.616 177.300 -0.010 0.000 1.195 149 P CA 0.016 63.088 63.100 -0.048 0.000 0.762 149 P CB 1.045 32.689 31.700 -0.094 0.000 0.799 150 V N 5.690 125.585 119.914 -0.032 0.000 2.483 150 V HA 0.368 4.486 4.120 -0.002 0.000 0.297 150 V C -0.401 175.783 176.094 0.150 0.000 1.027 150 V CA -0.420 61.954 62.300 0.122 0.000 0.855 150 V CB 0.924 32.795 31.823 0.080 0.000 0.995 150 V HN 0.313 nan 8.190 nan 0.000 0.424 151 F N 3.439 123.519 119.950 0.217 0.000 2.410 151 F HA 0.688 5.213 4.527 -0.002 0.000 0.349 151 F C 0.849 176.803 175.800 0.256 0.000 1.117 151 F CA -0.255 57.889 58.000 0.239 0.000 1.104 151 F CB 1.879 40.971 39.000 0.153 0.000 1.122 151 F HN 0.591 nan 8.300 nan 0.000 0.483 152 T N -2.046 112.783 114.554 0.458 0.000 2.831 152 T HA 0.298 4.647 4.350 -0.002 0.000 0.287 152 T C 0.487 175.354 174.700 0.278 0.000 1.070 152 T CA -0.828 61.480 62.100 0.346 0.000 1.010 152 T CB 1.508 70.597 68.868 0.368 0.000 1.264 152 T HN 0.342 nan 8.240 nan 0.000 0.532 153 D N 0.563 121.076 120.400 0.188 0.000 2.263 153 D HA -0.034 4.604 4.640 -0.002 0.000 0.208 153 D C 2.078 178.423 176.300 0.074 0.000 0.971 153 D CA 1.032 55.109 54.000 0.128 0.000 0.867 153 D CB -0.219 40.631 40.800 0.084 0.000 0.929 153 D HN 0.517 nan 8.370 nan 0.000 0.492 154 S N -0.556 115.204 115.700 0.099 0.000 2.368 154 S HA 0.185 4.654 4.470 -0.002 0.000 0.224 154 S C 1.386 175.919 174.600 -0.112 0.000 1.029 154 S CA 0.929 59.139 58.200 0.015 0.000 0.988 154 S CB 0.386 63.632 63.200 0.078 0.000 0.838 154 S HN 0.510 nan 8.310 nan 0.000 0.462 155 G N 0.238 108.992 108.800 -0.077 0.000 2.491 155 G HA2 0.294 4.253 3.960 -0.002 0.000 0.183 155 G HA3 0.294 4.253 3.960 -0.002 0.000 0.183 155 G C -1.856 173.012 174.900 -0.054 0.000 1.221 155 G CA -0.932 44.068 45.100 -0.165 0.000 0.996 155 G HN 0.187 nan 8.290 nan 0.000 0.474 156 I N 1.905 122.379 120.570 -0.161 0.000 2.406 156 I HA 0.444 4.612 4.170 -0.002 0.000 0.290 156 I C -0.396 175.608 176.117 -0.189 0.000 0.999 156 I CA -0.824 60.349 61.300 -0.212 0.000 1.124 156 I CB 1.851 39.653 38.000 -0.331 0.000 1.289 156 I HN 0.424 nan 8.210 nan 0.000 0.441 157 H N 6.275 125.369 119.070 0.040 0.000 2.573 157 H HA 0.610 5.165 4.556 -0.002 0.000 0.351 157 H C -0.785 174.615 175.328 0.119 0.000 1.163 157 H CA -0.818 55.338 56.048 0.181 0.000 1.205 157 H CB 2.612 32.616 29.762 0.405 0.000 1.605 157 H HN 0.358 nan 8.280 nan 0.000 0.525 158 I N 3.232 123.998 120.570 0.327 0.000 2.406 158 I HA 0.288 4.457 4.170 -0.002 0.000 0.290 158 I C -0.215 176.143 176.117 0.403 0.000 0.999 158 I CA -0.413 61.073 61.300 0.310 0.000 1.124 158 I CB 1.468 39.687 38.000 0.364 0.000 1.289 158 I HN 0.265 nan 8.210 nan 0.000 0.441 159 I N 6.626 127.304 120.570 0.181 0.000 2.474 159 I HA 0.421 4.590 4.170 -0.002 0.000 0.294 159 I C -0.939 175.103 176.117 -0.125 0.000 1.005 159 I CA -0.838 60.487 61.300 0.042 0.000 1.113 159 I CB 2.224 40.061 38.000 -0.272 0.000 1.289 159 I HN 0.356 nan 8.210 nan 0.000 0.436 160 L N 6.608 127.663 121.223 -0.279 0.000 2.349 160 L HA 0.493 4.831 4.340 -0.002 0.000 0.278 160 L C -0.301 176.421 176.870 -0.246 0.000 0.996 160 L CA -0.296 54.280 54.840 -0.441 0.000 0.825 160 L CB 1.359 42.797 42.059 -1.035 0.000 1.243 160 L HN 0.550 nan 8.230 nan 0.000 0.412 161 R N 2.410 122.796 120.500 -0.189 0.000 2.216 161 R HA 0.294 4.633 4.340 -0.002 0.000 0.332 161 R C 0.412 176.628 176.300 -0.140 0.000 1.056 161 R CA 0.680 56.686 56.100 -0.157 0.000 0.901 161 R CB 0.776 30.978 30.300 -0.164 0.000 1.039 161 R HN 0.899 nan 8.270 nan 0.000 0.456 162 T N -0.190 114.293 114.554 -0.119 0.000 3.014 162 T HA 0.240 4.588 4.350 -0.002 0.000 0.250 162 T C 0.263 174.911 174.700 -0.087 0.000 1.060 162 T CA 0.053 62.097 62.100 -0.092 0.000 1.040 162 T CB 0.387 69.220 68.868 -0.059 0.000 0.971 162 T HN 0.627 nan 8.240 nan 0.000 0.497 163 E N 0.000 120.130 120.200 -0.116 0.000 2.725 163 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 163 E CA 0.000 56.331 56.400 -0.114 0.000 0.976 163 E CB 0.000 29.644 29.700 -0.094 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440