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 1jop_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIISSLTNPN FKVGLPKVIA EVCDYLNTLD LNALENGRHD INDQIYMNVM DATA SEQUENCE EPXXXXXXXX KAELHHEYLD VQVLIRGTEN IEVGATYPNL SKYEDYNEAD DATA SEQUENCE DYQLCADIDD KFTVTMKPKM FAVFYPYEPH KPCCVXXXXX XXIKKLVVKV DATA SEQUENCE PVKLI 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 0.000 176.408 176.300 0.179 0.000 1.140 1 M CA 0.000 55.469 55.300 0.282 0.000 0.988 1 M CB 0.000 32.770 32.600 0.284 0.000 1.302 2 I N 4.424 125.002 120.570 0.013 0.000 2.530 2 I HA 0.632 4.803 4.170 0.001 0.000 0.297 2 I C -0.778 175.209 176.117 -0.217 0.000 1.011 2 I CA -0.785 60.488 61.300 -0.044 0.000 1.107 2 I CB 1.929 39.930 38.000 0.002 0.000 1.285 2 I HN 0.528 nan 8.210 nan 0.000 0.436 3 I N 3.817 124.257 120.570 -0.217 0.000 2.686 3 I HA 0.593 4.764 4.170 0.001 0.000 0.295 3 I C -0.336 175.546 176.117 -0.392 0.000 1.114 3 I CA -0.334 60.776 61.300 -0.316 0.000 1.038 3 I CB 2.192 40.107 38.000 -0.143 0.000 1.238 3 I HN 0.619 nan 8.210 nan 0.000 0.420 4 S N 2.593 117.943 115.700 -0.583 0.000 2.688 4 S HA 0.475 4.946 4.470 0.001 0.000 0.266 4 S C -1.840 172.404 174.600 -0.594 0.000 1.061 4 S CA -0.468 57.361 58.200 -0.618 0.000 0.844 4 S CB 1.760 64.440 63.200 -0.867 0.000 1.103 4 S HN 0.745 nan 8.310 nan 0.000 0.471 5 S N 1.108 116.685 115.700 -0.206 0.000 2.546 5 S HA 0.484 4.955 4.470 0.001 0.000 0.272 5 S C 0.512 175.124 174.600 0.020 0.000 1.140 5 S CA -0.752 57.432 58.200 -0.027 0.000 0.920 5 S CB 0.952 64.131 63.200 -0.035 0.000 1.083 5 S HN 0.669 nan 8.310 nan 0.000 0.476 6 L N 3.264 124.412 121.223 -0.124 0.000 2.450 6 L HA -0.041 4.300 4.340 0.001 0.000 0.224 6 L C 2.339 179.152 176.870 -0.095 0.000 1.149 6 L CA 0.936 55.519 54.840 -0.428 0.000 0.816 6 L CB -1.292 40.477 42.059 -0.483 0.000 0.932 6 L HN 0.684 nan 8.230 nan 0.000 0.449 7 T N -0.502 114.042 114.554 -0.018 0.000 2.665 7 T HA -0.175 4.175 4.350 0.001 0.000 0.268 7 T C 1.159 175.915 174.700 0.093 0.000 1.035 7 T CA 1.033 63.151 62.100 0.030 0.000 1.151 7 T CB -0.354 68.526 68.868 0.020 0.000 0.862 7 T HN 0.280 nan 8.240 nan 0.000 0.438 8 N N 1.733 120.521 118.700 0.147 0.000 2.475 8 N HA 0.039 4.780 4.740 0.001 0.000 0.267 8 N C -1.710 173.962 175.510 0.270 0.000 1.169 8 N CA -1.648 51.510 53.050 0.179 0.000 0.947 8 N CB 1.736 40.340 38.487 0.194 0.000 1.061 8 N HN 0.106 nan 8.380 nan 0.000 0.466 9 P HA -0.020 nan 4.420 nan 0.000 0.225 9 P C 0.063 177.416 177.300 0.089 0.000 1.156 9 P CA 0.939 64.127 63.100 0.147 0.000 0.787 9 P CB 0.487 32.236 31.700 0.080 0.000 0.802 10 N N 0.044 118.787 118.700 0.071 0.000 2.268 10 N HA 0.033 4.774 4.740 0.001 0.000 0.204 10 N C 1.333 176.823 175.510 -0.033 0.000 1.124 10 N CA -0.130 52.909 53.050 -0.018 0.000 0.838 10 N CB -0.415 38.062 38.487 -0.017 0.000 0.994 10 N HN 0.200 nan 8.380 nan 0.000 0.489 11 F N 1.462 121.461 119.950 0.080 0.000 2.244 11 F HA -0.183 4.344 4.527 0.001 0.000 0.301 11 F C 1.701 177.593 175.800 0.153 0.000 1.050 11 F CA 1.106 59.191 58.000 0.142 0.000 1.345 11 F CB -0.361 38.783 39.000 0.240 0.000 1.070 11 F HN -0.152 nan 8.300 nan 0.000 0.519 12 K N 0.715 120.672 120.400 -0.738 0.000 2.432 12 K HA 0.117 4.437 4.320 0.001 0.000 0.196 12 K C 0.232 176.728 176.600 -0.174 0.000 1.038 12 K CA 0.175 56.131 56.287 -0.552 0.000 0.986 12 K CB 0.003 32.113 32.500 -0.651 0.000 0.782 12 K HN 0.136 nan 8.250 nan 0.000 0.485 13 V N 1.658 121.511 119.914 -0.101 0.000 2.475 13 V HA -0.032 4.088 4.120 0.001 0.000 0.292 13 V C 1.299 177.404 176.094 0.019 0.000 1.003 13 V CA 1.328 63.609 62.300 -0.031 0.000 1.120 13 V CB 0.073 31.888 31.823 -0.014 0.000 0.937 13 V HN 0.735 nan 8.190 nan 0.000 0.476 14 G N 4.310 113.120 108.800 0.016 0.000 2.205 14 G HA2 -0.256 3.705 3.960 0.001 0.000 0.261 14 G HA3 -0.256 3.705 3.960 0.001 0.000 0.261 14 G C 0.115 175.058 174.900 0.072 0.000 0.980 14 G CA 0.120 45.244 45.100 0.040 0.000 0.632 14 G HN 0.596 nan 8.290 nan 0.000 0.533 15 L N 2.441 123.714 121.223 0.083 0.000 2.453 15 L HA 0.363 4.703 4.340 0.001 0.000 0.272 15 L C -1.152 175.770 176.870 0.087 0.000 1.182 15 L CA -1.514 53.399 54.840 0.123 0.000 0.858 15 L CB 0.350 42.491 42.059 0.136 0.000 1.120 15 L HN -0.017 nan 8.230 nan 0.000 0.474 16 P HA 0.032 nan 4.420 nan 0.000 0.269 16 P C 0.048 177.387 177.300 0.065 0.000 1.217 16 P CA -0.292 62.862 63.100 0.091 0.000 0.783 16 P CB 0.500 32.281 31.700 0.136 0.000 0.898 17 K N 0.763 121.190 120.400 0.045 0.000 2.057 17 K HA -0.070 4.250 4.320 0.001 0.000 0.207 17 K C 1.699 178.317 176.600 0.030 0.000 1.049 17 K CA 1.468 57.772 56.287 0.029 0.000 0.931 17 K CB -0.985 31.527 32.500 0.020 0.000 0.714 17 K HN 0.239 nan 8.250 nan 0.000 0.440 18 V N 1.744 121.680 119.914 0.037 0.000 2.287 18 V HA -0.236 3.885 4.120 0.001 0.000 0.248 18 V C 2.338 178.446 176.094 0.023 0.000 1.053 18 V CA 1.643 63.959 62.300 0.026 0.000 1.027 18 V CB -0.792 31.048 31.823 0.028 0.000 0.646 18 V HN 0.210 nan 8.190 nan 0.000 0.447 19 I N 0.592 121.184 120.570 0.037 0.000 2.614 19 I HA -0.162 4.008 4.170 0.001 0.000 0.258 19 I C 2.595 178.716 176.117 0.008 0.000 1.189 19 I CA 1.193 62.505 61.300 0.021 0.000 1.462 19 I CB -0.436 37.594 38.000 0.050 0.000 1.092 19 I HN 0.332 nan 8.210 nan 0.000 0.442 20 A N 0.544 123.378 122.820 0.024 0.000 1.861 20 A HA -0.136 4.184 4.320 0.001 0.000 0.212 20 A C 2.133 179.734 177.584 0.027 0.000 1.199 20 A CA 0.911 52.961 52.037 0.022 0.000 0.613 20 A CB -0.494 18.508 19.000 0.003 0.000 0.846 20 A HN 0.320 nan 8.150 nan 0.000 0.446 21 E N -0.238 119.977 120.200 0.025 0.000 2.164 21 E HA -0.223 4.127 4.350 0.001 0.000 0.206 21 E C 1.900 178.532 176.600 0.054 0.000 1.032 21 E CA 1.736 58.157 56.400 0.035 0.000 0.832 21 E CB -0.348 29.365 29.700 0.021 0.000 0.742 21 E HN 0.416 nan 8.360 nan 0.000 0.460 22 V N 0.237 120.171 119.914 0.032 0.000 2.346 22 V HA -0.250 3.871 4.120 0.001 0.000 0.244 22 V C 2.434 178.553 176.094 0.041 0.000 1.037 22 V CA 1.415 63.742 62.300 0.046 0.000 1.029 22 V CB -0.383 31.440 31.823 0.000 0.000 0.663 22 V HN 0.475 nan 8.190 nan 0.000 0.454 23 C N 0.422 119.701 119.300 -0.035 0.000 2.391 23 C HA -0.221 4.240 4.460 0.001 0.000 0.276 23 C C 2.497 177.501 174.990 0.023 0.000 1.217 23 C CA 1.123 60.098 59.018 -0.072 0.000 1.766 23 C CB -1.135 26.562 27.740 -0.073 0.000 2.046 23 C HN 0.620 nan 8.230 nan 0.000 0.475 24 D N -0.601 119.841 120.400 0.071 0.000 2.120 24 D HA -0.180 4.460 4.640 0.001 0.000 0.191 24 D C 1.676 178.008 176.300 0.054 0.000 0.994 24 D CA 1.710 55.751 54.000 0.067 0.000 0.838 24 D CB -0.976 39.866 40.800 0.070 0.000 0.976 24 D HN 0.611 nan 8.370 nan 0.000 0.447 25 Y N 1.449 121.739 120.300 -0.016 0.000 1.997 25 Y HA -0.306 4.244 4.550 0.001 0.000 0.265 25 Y C 2.455 178.332 175.900 -0.038 0.000 1.193 25 Y CA 1.741 59.828 58.100 -0.021 0.000 1.106 25 Y CB -0.738 37.712 38.460 -0.017 0.000 0.940 25 Y HN -0.032 nan 8.280 nan 0.000 0.494 26 L N 0.179 121.380 121.223 -0.036 0.000 2.042 26 L HA -0.308 4.032 4.340 0.001 0.000 0.210 26 L C 1.979 178.725 176.870 -0.206 0.000 1.076 26 L CA 1.601 56.345 54.840 -0.160 0.000 0.749 26 L CB -0.643 41.367 42.059 -0.081 0.000 0.893 26 L HN 0.334 nan 8.230 nan 0.000 0.432 27 N N -0.957 117.658 118.700 -0.142 0.000 2.635 27 N HA -0.120 4.620 4.740 0.001 0.000 0.191 27 N C 1.241 176.674 175.510 -0.129 0.000 1.155 27 N CA 0.879 53.859 53.050 -0.117 0.000 0.927 27 N CB -0.059 38.391 38.487 -0.062 0.000 0.976 27 N HN 0.185 nan 8.380 nan 0.000 0.448 28 T N 0.502 114.938 114.554 -0.197 0.000 3.206 28 T HA 0.315 4.666 4.350 0.001 0.000 0.253 28 T C 0.372 174.935 174.700 -0.229 0.000 1.042 28 T CA 0.046 62.028 62.100 -0.196 0.000 0.931 28 T CB 0.099 68.833 68.868 -0.224 0.000 1.029 28 T HN 0.020 nan 8.240 nan 0.000 0.564 29 L N -0.836 120.253 121.223 -0.222 0.000 2.251 29 L HA 0.608 4.948 4.340 0.001 0.000 0.244 29 L C -0.361 176.429 176.870 -0.132 0.000 1.095 29 L CA -1.091 53.632 54.840 -0.195 0.000 0.910 29 L CB 1.132 43.038 42.059 -0.256 0.000 1.516 29 L HN -0.262 nan 8.230 nan 0.000 0.429 30 D N 0.522 120.857 120.400 -0.109 0.000 2.863 30 D HA 0.281 4.921 4.640 0.001 0.000 0.323 30 D C 1.244 177.496 176.300 -0.079 0.000 1.286 30 D CA -0.152 53.801 54.000 -0.077 0.000 0.921 30 D CB 0.456 41.223 40.800 -0.055 0.000 1.024 30 D HN 0.495 nan 8.370 nan 0.000 0.505 31 L N 0.448 121.615 121.223 -0.094 0.000 2.288 31 L HA -0.318 4.022 4.340 0.001 0.000 0.218 31 L C 1.917 178.749 176.870 -0.063 0.000 1.088 31 L CA 1.152 55.938 54.840 -0.089 0.000 0.786 31 L CB -0.486 41.524 42.059 -0.082 0.000 0.889 31 L HN 0.324 nan 8.230 nan 0.000 0.441 32 N N 0.265 118.935 118.700 -0.049 0.000 2.148 32 N HA -0.086 4.655 4.740 0.001 0.000 0.186 32 N C 1.947 177.441 175.510 -0.028 0.000 1.031 32 N CA 1.362 54.392 53.050 -0.033 0.000 0.848 32 N CB -0.175 38.297 38.487 -0.026 0.000 1.005 32 N HN 0.335 nan 8.380 nan 0.000 0.427 33 A N 2.111 124.913 122.820 -0.029 0.000 2.131 33 A HA -0.014 4.306 4.320 0.001 0.000 0.220 33 A C 1.211 178.789 177.584 -0.009 0.000 1.158 33 A CA 0.256 52.284 52.037 -0.015 0.000 0.665 33 A CB -0.745 18.246 19.000 -0.015 0.000 0.795 33 A HN 0.249 nan 8.150 nan 0.000 0.460 34 L N 1.108 122.309 121.223 -0.037 0.000 2.678 34 L HA -0.101 4.240 4.340 0.001 0.000 0.285 34 L C 0.493 177.384 176.870 0.034 0.000 1.233 34 L CA 0.081 54.887 54.840 -0.057 0.000 0.920 34 L CB 0.044 42.017 42.059 -0.144 0.000 1.176 34 L HN 0.448 nan 8.230 nan 0.000 0.495 35 E N 3.283 123.578 120.200 0.159 0.000 2.366 35 E HA -0.018 4.333 4.350 0.001 0.000 0.266 35 E C -0.083 176.713 176.600 0.327 0.000 1.015 35 E CA -0.491 56.051 56.400 0.236 0.000 0.906 35 E CB 0.440 30.283 29.700 0.239 0.000 0.979 35 E HN 0.398 nan 8.360 nan 0.000 0.443 36 N N 2.180 120.973 118.700 0.155 0.000 2.357 36 N HA 0.127 4.868 4.740 0.001 0.000 0.257 36 N C 0.197 175.773 175.510 0.110 0.000 1.250 36 N CA 1.273 54.396 53.050 0.122 0.000 0.862 36 N CB 0.905 39.429 38.487 0.061 0.000 1.066 36 N HN 0.733 nan 8.380 nan 0.000 0.468 37 G N 0.890 109.758 108.800 0.113 0.000 2.343 37 G HA2 -0.124 3.837 3.960 0.001 0.000 0.562 37 G HA3 -0.124 3.837 3.960 0.001 0.000 0.562 37 G C -0.908 174.039 174.900 0.079 0.000 1.269 37 G CA -0.957 44.170 45.100 0.045 0.000 1.011 37 G HN 0.668 nan 8.290 nan 0.000 0.498 38 R N 0.857 121.348 120.500 -0.016 0.000 2.242 38 R HA 0.455 4.796 4.340 0.001 0.000 0.334 38 R C -0.213 176.061 176.300 -0.042 0.000 1.071 38 R CA -0.277 55.840 56.100 0.029 0.000 0.922 38 R CB -0.165 30.125 30.300 -0.017 0.000 1.023 38 R HN 0.602 nan 8.270 nan 0.000 0.458 39 H N 2.379 121.505 119.070 0.094 0.000 2.492 39 H HA 0.236 4.793 4.556 0.001 0.000 0.345 39 H C -0.812 174.591 175.328 0.125 0.000 1.136 39 H CA -0.961 55.143 56.048 0.094 0.000 1.202 39 H CB 2.058 31.881 29.762 0.103 0.000 1.524 39 H HN 0.510 nan 8.280 nan 0.000 0.506 40 D N 1.906 122.428 120.400 0.204 0.000 2.163 40 D HA 0.205 4.845 4.640 0.001 0.000 0.248 40 D C 1.125 177.465 176.300 0.067 0.000 1.035 40 D CA -0.443 53.642 54.000 0.141 0.000 0.872 40 D CB 2.106 42.947 40.800 0.069 0.000 1.183 40 D HN 0.406 nan 8.370 nan 0.000 0.445 41 I N 0.524 121.086 120.570 -0.014 0.000 3.445 41 I HA 0.082 4.253 4.170 0.001 0.000 0.288 41 I C 0.444 176.442 176.117 -0.198 0.000 1.198 41 I CA 0.343 61.487 61.300 -0.260 0.000 1.417 41 I CB 0.086 37.881 38.000 -0.342 0.000 1.205 41 I HN 0.216 nan 8.210 nan 0.000 0.448 42 N N 0.407 119.066 118.700 -0.067 0.000 3.513 42 N HA 0.129 4.869 4.740 0.001 0.000 0.351 42 N C 0.257 175.770 175.510 0.004 0.000 1.624 42 N CA -0.241 52.785 53.050 -0.039 0.000 0.712 42 N CB 0.559 39.034 38.487 -0.020 0.000 2.106 42 N HN -0.058 nan 8.380 nan 0.000 0.649 43 D N -0.465 119.942 120.400 0.012 0.000 2.323 43 D HA -0.042 4.599 4.640 0.001 0.000 0.209 43 D C 0.501 176.835 176.300 0.055 0.000 0.973 43 D CA 1.330 55.345 54.000 0.025 0.000 0.874 43 D CB 0.220 41.030 40.800 0.017 0.000 0.930 43 D HN 0.423 nan 8.370 nan 0.000 0.521 44 Q N -0.440 119.405 119.800 0.075 0.000 2.254 44 Q HA 0.320 4.660 4.340 0.001 0.000 0.259 44 Q C 0.433 176.561 176.000 0.214 0.000 0.815 44 Q CA 0.033 55.907 55.803 0.118 0.000 0.961 44 Q CB 2.028 30.801 28.738 0.058 0.000 1.140 44 Q HN 0.256 nan 8.270 nan 0.000 0.502 45 I N 1.714 122.383 120.570 0.166 0.000 2.378 45 I HA 0.329 4.499 4.170 0.001 0.000 0.291 45 I C -0.725 175.522 176.117 0.216 0.000 0.992 45 I CA -0.985 60.406 61.300 0.152 0.000 1.154 45 I CB 1.040 39.049 38.000 0.016 0.000 1.315 45 I HN 0.014 nan 8.210 nan 0.000 0.448 46 Y N 4.217 124.543 120.300 0.044 0.000 3.168 46 Y HA 0.840 5.391 4.550 0.001 0.000 0.291 46 Y C -0.919 174.997 175.900 0.027 0.000 1.801 46 Y CA -1.819 56.294 58.100 0.022 0.000 1.060 46 Y CB 1.405 39.873 38.460 0.014 0.000 1.539 46 Y HN 0.445 nan 8.280 nan 0.000 0.500 47 M N 1.923 121.615 119.600 0.154 0.000 2.362 47 M HA 0.336 4.817 4.480 0.001 0.000 0.242 47 M C -2.792 173.625 176.300 0.195 0.000 0.995 47 M CA -0.174 55.184 55.300 0.098 0.000 0.904 47 M CB 1.316 34.001 32.600 0.140 0.000 2.202 47 M HN 0.741 nan 8.290 nan 0.000 0.464 48 N N 4.192 122.961 118.700 0.114 0.000 2.417 48 N HA 0.518 5.258 4.740 0.001 0.000 0.274 48 N C -1.272 174.299 175.510 0.102 0.000 0.987 48 N CA -0.531 52.600 53.050 0.135 0.000 0.912 48 N CB 2.630 41.175 38.487 0.096 0.000 1.177 48 N HN 0.359 nan 8.380 nan 0.000 0.490 49 V N 3.450 123.448 119.914 0.141 0.000 2.407 49 V HA 0.476 4.596 4.120 0.001 0.000 0.278 49 V C 0.236 176.376 176.094 0.076 0.000 1.037 49 V CA -0.314 62.041 62.300 0.091 0.000 0.900 49 V CB 0.897 32.778 31.823 0.097 0.000 0.983 49 V HN 0.588 nan 8.190 nan 0.000 0.459 50 M N 4.363 123.992 119.600 0.048 0.000 2.518 50 M HA 0.637 5.117 4.480 0.001 0.000 0.300 50 M C -1.071 175.244 176.300 0.026 0.000 1.175 50 M CA -0.617 54.705 55.300 0.036 0.000 0.890 50 M CB 2.882 35.501 32.600 0.032 0.000 1.710 50 M HN 0.598 nan 8.290 nan 0.000 0.453 51 E N 2.192 122.405 120.200 0.021 0.000 2.224 51 E HA 0.543 4.894 4.350 0.001 0.000 0.265 51 E C -2.442 174.164 176.600 0.011 0.000 0.878 51 E CA -1.796 54.613 56.400 0.014 0.000 0.759 51 E CB 1.184 30.891 29.700 0.012 0.000 1.164 51 E HN 0.445 nan 8.360 nan 0.000 0.414 62 A N 0.917 123.639 122.820 -0.163 0.000 2.371 62 A HA 0.371 4.692 4.320 0.001 0.000 0.257 62 A C -0.176 177.284 177.584 -0.206 0.000 1.089 62 A CA 0.096 52.019 52.037 -0.191 0.000 0.794 62 A CB 0.375 19.276 19.000 -0.165 0.000 1.029 62 A HN 0.703 nan 8.150 nan 0.000 0.488 63 E N 2.050 122.048 120.200 -0.338 0.000 2.314 63 E HA 0.597 4.948 4.350 0.001 0.000 0.272 63 E C -1.425 174.814 176.600 -0.602 0.000 0.884 63 E CA -0.729 55.462 56.400 -0.347 0.000 0.753 63 E CB 1.429 30.912 29.700 -0.361 0.000 1.213 63 E HN 0.718 nan 8.360 nan 0.000 0.432 64 L N 0.641 121.700 121.223 -0.273 0.000 2.257 64 L HA 0.754 5.095 4.340 0.001 0.000 0.257 64 L C -1.217 175.597 176.870 -0.094 0.000 1.033 64 L CA -0.712 53.921 54.840 -0.345 0.000 0.835 64 L CB 1.925 43.872 42.059 -0.187 0.000 1.398 64 L HN 0.692 nan 8.230 nan 0.000 0.429 65 H N -1.072 118.038 119.070 0.066 0.000 2.980 65 H HA 0.475 5.032 4.556 0.001 0.000 0.367 65 H C -0.539 174.807 175.328 0.030 0.000 1.206 65 H CA -0.544 55.577 56.048 0.121 0.000 1.126 65 H CB 2.008 31.880 29.762 0.182 0.000 1.838 65 H HN 0.786 nan 8.280 nan 0.000 0.552 66 H N -0.530 118.596 119.070 0.095 0.000 3.017 66 H HA 0.180 4.736 4.556 0.001 0.000 0.255 66 H C 0.222 175.532 175.328 -0.031 0.000 0.990 66 H CA 0.186 56.112 56.048 -0.204 0.000 1.205 66 H CB 1.849 31.526 29.762 -0.142 0.000 1.460 66 H HN 0.560 nan 8.280 nan 0.000 0.478 67 E N -0.291 120.055 120.200 0.244 0.000 2.568 67 E HA 0.092 4.442 4.350 0.001 0.000 0.220 67 E C -0.864 175.706 176.600 -0.049 0.000 0.869 67 E CA 0.010 56.479 56.400 0.115 0.000 1.268 67 E CB 1.065 30.857 29.700 0.153 0.000 1.252 67 E HN 0.180 nan 8.360 nan 0.000 0.606 68 Y N 1.491 121.845 120.300 0.091 0.000 2.429 68 Y HA 0.298 4.849 4.550 0.001 0.000 0.342 68 Y C -0.168 175.796 175.900 0.106 0.000 1.004 68 Y CA -1.575 56.557 58.100 0.054 0.000 1.075 68 Y CB 1.131 39.568 38.460 -0.038 0.000 1.214 68 Y HN -0.089 nan 8.280 nan 0.000 0.455 69 L N 0.417 121.765 121.223 0.210 0.000 2.349 69 L HA 0.508 4.848 4.340 0.001 0.000 0.275 69 L C -0.657 176.290 176.870 0.129 0.000 1.115 69 L CA -0.912 54.014 54.840 0.143 0.000 0.820 69 L CB 0.348 42.401 42.059 -0.011 0.000 1.135 69 L HN 0.374 nan 8.230 nan 0.000 0.445 70 D N 2.658 123.145 120.400 0.145 0.000 2.339 70 D HA 0.246 4.887 4.640 0.001 0.000 0.241 70 D C -0.301 175.976 176.300 -0.038 0.000 1.183 70 D CA -0.048 54.006 54.000 0.091 0.000 0.859 70 D CB 1.377 42.301 40.800 0.207 0.000 1.067 70 D HN 0.425 nan 8.370 nan 0.000 0.484 71 V N 3.901 123.782 119.914 -0.055 0.000 2.415 71 V HA 0.034 4.155 4.120 0.001 0.000 0.267 71 V C 0.598 176.669 176.094 -0.037 0.000 1.042 71 V CA -0.140 62.120 62.300 -0.067 0.000 1.000 71 V CB 0.029 31.820 31.823 -0.054 0.000 1.015 71 V HN 0.324 nan 8.190 nan 0.000 0.478 72 Q N 3.897 123.664 119.800 -0.055 0.000 2.372 72 Q HA 0.492 4.833 4.340 0.001 0.000 0.259 72 Q C -0.934 175.083 176.000 0.027 0.000 0.993 72 Q CA -0.404 55.398 55.803 -0.003 0.000 0.854 72 Q CB 2.219 30.980 28.738 0.038 0.000 1.231 72 Q HN 0.609 nan 8.270 nan 0.000 0.462 73 V N 3.868 123.800 119.914 0.031 0.000 2.427 73 V HA 0.262 4.383 4.120 0.001 0.000 0.286 73 V C -0.209 175.898 176.094 0.021 0.000 1.034 73 V CA -0.749 61.576 62.300 0.041 0.000 0.893 73 V CB 1.506 33.329 31.823 0.001 0.000 0.982 73 V HN 0.615 nan 8.190 nan 0.000 0.452 74 L N 4.522 125.757 121.223 0.020 0.000 2.349 74 L HA 0.389 4.729 4.340 0.001 0.000 0.275 74 L C 0.590 177.457 176.870 -0.004 0.000 1.115 74 L CA 0.980 55.825 54.840 0.008 0.000 0.820 74 L CB 0.896 42.959 42.059 0.007 0.000 1.135 74 L HN 0.606 nan 8.230 nan 0.000 0.445 75 I N 2.144 122.709 120.570 -0.007 0.000 3.673 75 I HA 0.242 4.412 4.170 0.001 0.000 0.281 75 I C 0.399 176.508 176.117 -0.015 0.000 1.182 75 I CA -0.173 61.116 61.300 -0.018 0.000 1.391 75 I CB 0.391 38.379 38.000 -0.020 0.000 1.383 75 I HN 0.543 nan 8.210 nan 0.000 0.456 76 R N -0.856 119.639 120.500 -0.008 0.000 2.663 76 R HA 0.500 4.840 4.340 0.001 0.000 0.267 76 R C -0.535 175.764 176.300 -0.001 0.000 1.038 76 R CA -0.015 56.081 56.100 -0.006 0.000 0.886 76 R CB 2.127 32.422 30.300 -0.007 0.000 1.249 76 R HN 0.272 nan 8.270 nan 0.000 0.463 77 G N 0.262 109.061 108.800 -0.001 0.000 2.466 77 G HA2 -0.153 3.807 3.960 0.001 0.000 0.218 77 G HA3 -0.153 3.807 3.960 0.001 0.000 0.218 77 G C -1.064 173.838 174.900 0.003 0.000 1.237 77 G CA -0.255 44.846 45.100 0.002 0.000 0.954 77 G HN 0.634 nan 8.290 nan 0.000 0.580 78 T N 0.545 115.103 114.554 0.006 0.000 4.128 78 T HA 0.513 4.864 4.350 0.001 0.000 0.376 78 T C -0.929 173.778 174.700 0.011 0.000 1.109 78 T CA 0.177 62.282 62.100 0.008 0.000 1.087 78 T CB 1.449 70.321 68.868 0.007 0.000 1.190 78 T HN 0.874 nan 8.240 nan 0.000 0.473 79 E N 2.655 122.864 120.200 0.016 0.000 2.369 79 E HA 0.576 4.926 4.350 0.001 0.000 0.270 79 E C -1.281 175.332 176.600 0.022 0.000 0.909 79 E CA -0.845 55.566 56.400 0.018 0.000 0.775 79 E CB 1.430 31.143 29.700 0.022 0.000 1.270 79 E HN 0.390 nan 8.360 nan 0.000 0.445 80 N N 1.956 120.667 118.700 0.019 0.000 2.417 80 N HA 0.400 5.141 4.740 0.001 0.000 0.274 80 N C -1.041 174.479 175.510 0.016 0.000 0.987 80 N CA -0.336 52.726 53.050 0.020 0.000 0.912 80 N CB 1.197 39.692 38.487 0.014 0.000 1.177 80 N HN 0.350 nan 8.380 nan 0.000 0.490 81 I N 1.367 121.952 120.570 0.025 0.000 2.330 81 I HA 0.212 4.383 4.170 0.001 0.000 0.289 81 I C 0.246 176.331 176.117 -0.054 0.000 1.001 81 I CA -0.622 60.681 61.300 0.005 0.000 1.193 81 I CB 1.077 39.120 38.000 0.071 0.000 1.345 81 I HN 0.207 nan 8.210 nan 0.000 0.461 82 E N 6.167 126.313 120.200 -0.090 0.000 2.217 82 E HA 0.374 4.725 4.350 0.001 0.000 0.279 82 E C -0.887 175.572 176.600 -0.235 0.000 1.068 82 E CA -0.172 56.139 56.400 -0.147 0.000 0.882 82 E CB 1.630 31.267 29.700 -0.105 0.000 1.039 82 E HN 0.304 nan 8.360 nan 0.000 0.418 83 V N 1.761 121.437 119.914 -0.397 0.000 2.925 83 V HA 0.620 4.741 4.120 0.001 0.000 0.311 83 V C 0.292 176.058 176.094 -0.547 0.000 1.104 83 V CA -0.974 61.057 62.300 -0.449 0.000 0.954 83 V CB 2.364 33.929 31.823 -0.429 0.000 1.022 83 V HN 0.740 nan 8.190 nan 0.000 0.427 84 G N 0.633 109.273 108.800 -0.265 0.000 2.453 84 G HA2 0.668 4.629 3.960 0.001 0.000 0.323 84 G HA3 0.668 4.629 3.960 0.001 0.000 0.323 84 G C 0.123 175.068 174.900 0.075 0.000 1.198 84 G CA 0.107 45.151 45.100 -0.094 0.000 0.959 84 G HN 1.104 nan 8.290 nan 0.000 0.482 85 A N 0.659 123.621 122.820 0.235 0.000 2.358 85 A HA 0.458 4.779 4.320 0.001 0.000 0.223 85 A C 1.189 178.895 177.584 0.203 0.000 1.218 85 A CA 0.297 52.488 52.037 0.256 0.000 0.942 85 A CB 0.094 19.296 19.000 0.337 0.000 1.005 85 A HN 0.572 nan 8.150 nan 0.000 0.514 86 T N 0.373 115.036 114.554 0.180 0.000 2.930 86 T HA 0.248 4.598 4.350 0.001 0.000 0.306 86 T C -0.279 174.518 174.700 0.161 0.000 1.045 86 T CA 0.386 62.583 62.100 0.161 0.000 1.134 86 T CB -0.035 68.914 68.868 0.135 0.000 0.961 86 T HN 0.267 nan 8.240 nan 0.000 0.545 87 Y N 6.057 126.392 120.300 0.058 0.000 2.610 87 Y HA 0.224 4.775 4.550 0.001 0.000 0.332 87 Y C -1.569 174.349 175.900 0.029 0.000 1.201 87 Y CA -1.389 56.730 58.100 0.031 0.000 1.465 87 Y CB 0.544 38.995 38.460 -0.015 0.000 1.283 87 Y HN 0.434 nan 8.280 nan 0.000 0.563 88 P HA 0.110 nan 4.420 nan 0.000 0.285 88 P C -1.201 176.106 177.300 0.012 0.000 1.269 88 P CA -0.666 62.398 63.100 -0.059 0.000 0.844 88 P CB 0.941 32.533 31.700 -0.180 0.000 1.094 89 N N 1.556 120.330 118.700 0.124 0.000 2.405 89 N HA 0.089 4.830 4.740 0.001 0.000 0.260 89 N C 0.636 176.244 175.510 0.165 0.000 1.152 89 N CA -0.052 53.083 53.050 0.141 0.000 0.948 89 N CB -0.218 38.362 38.487 0.155 0.000 1.111 89 N HN 0.347 nan 8.380 nan 0.000 0.485 90 L N 2.217 123.492 121.223 0.086 0.000 2.747 90 L HA 0.011 4.352 4.340 0.001 0.000 0.248 90 L C 1.552 178.521 176.870 0.164 0.000 1.191 90 L CA 0.139 55.023 54.840 0.073 0.000 1.003 90 L CB -0.442 41.628 42.059 0.018 0.000 1.235 90 L HN 0.498 nan 8.230 nan 0.000 0.426 91 S N -1.781 114.029 115.700 0.184 0.000 2.549 91 S HA 0.015 4.485 4.470 0.001 0.000 0.225 91 S C 1.553 176.246 174.600 0.155 0.000 1.039 91 S CA -0.363 57.930 58.200 0.155 0.000 0.942 91 S CB 0.313 63.573 63.200 0.100 0.000 0.881 91 S HN 0.264 nan 8.310 nan 0.000 0.503 92 K N 0.277 120.789 120.400 0.187 0.000 2.525 92 K HA 0.196 4.517 4.320 0.001 0.000 0.192 92 K C -0.935 175.647 176.600 -0.029 0.000 1.029 92 K CA 0.241 56.568 56.287 0.065 0.000 1.029 92 K CB -0.041 32.479 32.500 0.034 0.000 0.814 92 K HN 0.438 nan 8.250 nan 0.000 0.503 93 Y N 1.368 121.697 120.300 0.048 0.000 2.328 93 Y HA 0.152 4.703 4.550 0.001 0.000 0.337 93 Y C 0.514 176.459 175.900 0.075 0.000 1.008 93 Y CA -0.870 57.268 58.100 0.064 0.000 1.129 93 Y CB 1.135 39.648 38.460 0.088 0.000 1.185 93 Y HN 0.015 nan 8.280 nan 0.000 0.476 94 E N 1.254 121.536 120.200 0.138 0.000 2.901 94 E HA -0.076 4.275 4.350 0.001 0.000 0.284 94 E C -0.489 176.223 176.600 0.187 0.000 1.473 94 E CA -0.021 56.455 56.400 0.126 0.000 1.292 94 E CB 0.332 30.090 29.700 0.096 0.000 1.013 94 E HN 0.564 nan 8.360 nan 0.000 0.654 95 D N -0.882 119.600 120.400 0.136 0.000 2.387 95 D HA 0.081 4.721 4.640 0.001 0.000 0.251 95 D C -1.027 175.343 176.300 0.116 0.000 1.141 95 D CA -0.014 54.067 54.000 0.135 0.000 0.987 95 D CB 0.567 41.413 40.800 0.077 0.000 1.116 95 D HN 0.227 nan 8.370 nan 0.000 0.491 96 Y N 1.706 121.990 120.300 -0.026 0.000 2.326 96 Y HA 0.151 4.702 4.550 0.001 0.000 0.337 96 Y C -0.032 175.736 175.900 -0.220 0.000 1.023 96 Y CA -0.799 57.222 58.100 -0.131 0.000 1.143 96 Y CB 0.522 38.954 38.460 -0.047 0.000 1.183 96 Y HN 0.134 nan 8.280 nan 0.000 0.485 97 N N 5.397 123.463 118.700 -1.056 0.000 2.406 97 N HA 0.019 4.760 4.740 0.001 0.000 0.251 97 N C 0.321 175.126 175.510 -1.174 0.000 1.069 97 N CA 0.312 52.771 53.050 -0.985 0.000 0.947 97 N CB 0.746 38.543 38.487 -1.150 0.000 1.111 97 N HN 0.932 nan 8.380 nan 0.000 0.497 98 E N 2.324 122.144 120.200 -0.633 0.000 2.274 98 E HA -0.060 4.290 4.350 0.001 0.000 0.194 98 E C 1.179 177.648 176.600 -0.218 0.000 0.996 98 E CA 0.872 57.076 56.400 -0.328 0.000 0.840 98 E CB 0.243 29.953 29.700 0.017 0.000 0.772 98 E HN 0.733 nan 8.360 nan 0.000 0.491 99 A N 0.455 123.133 122.820 -0.236 0.000 2.044 99 A HA -0.017 4.303 4.320 0.001 0.000 0.213 99 A C 0.987 178.498 177.584 -0.121 0.000 1.169 99 A CA 0.586 52.550 52.037 -0.123 0.000 0.724 99 A CB 0.411 19.355 19.000 -0.093 0.000 0.840 99 A HN -0.012 nan 8.150 nan 0.000 0.463 100 D N 0.215 120.494 120.400 -0.203 0.000 2.559 100 D HA 0.195 4.835 4.640 0.001 0.000 0.234 100 D C -0.710 175.524 176.300 -0.109 0.000 1.226 100 D CA -0.074 53.864 54.000 -0.104 0.000 0.830 100 D CB -0.060 40.777 40.800 0.063 0.000 1.028 100 D HN 0.204 nan 8.370 nan 0.000 0.492 101 D N 0.970 121.251 120.400 -0.197 0.000 2.829 101 D HA -0.259 4.381 4.640 0.001 0.000 0.219 101 D C -0.912 175.450 176.300 0.103 0.000 1.239 101 D CA 1.069 55.038 54.000 -0.052 0.000 0.685 101 D CB -0.959 39.895 40.800 0.092 0.000 0.950 101 D HN 0.450 nan 8.370 nan 0.000 0.398 102 Y N -1.973 118.221 120.300 -0.177 0.000 2.670 102 Y HA 0.696 5.247 4.550 0.001 0.000 0.334 102 Y C -1.136 174.773 175.900 0.016 0.000 1.185 102 Y CA -1.128 57.002 58.100 0.051 0.000 1.053 102 Y CB 1.073 39.602 38.460 0.115 0.000 1.298 102 Y HN -0.033 nan 8.280 nan 0.000 0.459 103 Q N 2.031 122.116 119.800 0.474 0.000 2.309 103 Q HA 0.647 4.988 4.340 0.001 0.000 0.273 103 Q C -1.661 174.625 176.000 0.477 0.000 1.040 103 Q CA -0.908 55.172 55.803 0.463 0.000 0.834 103 Q CB 3.393 32.387 28.738 0.426 0.000 1.345 103 Q HN 0.741 nan 8.270 nan 0.000 0.414 104 L N 0.500 121.935 121.223 0.353 0.000 2.334 104 L HA 0.812 5.153 4.340 0.001 0.000 0.270 104 L C -0.321 176.434 176.870 -0.192 0.000 1.018 104 L CA -1.002 53.893 54.840 0.091 0.000 0.811 104 L CB 1.632 43.707 42.059 0.027 0.000 1.271 104 L HN 0.688 nan 8.230 nan 0.000 0.443 105 C N 0.174 119.219 119.300 -0.425 0.000 3.236 105 C HA 0.765 5.226 4.460 0.001 0.000 0.312 105 C C 1.016 175.828 174.990 -0.295 0.000 1.374 105 C CA -0.082 58.611 59.018 -0.542 0.000 1.455 105 C CB 1.662 28.773 27.740 -1.049 0.000 1.834 105 C HN 0.957 nan 8.230 nan 0.000 0.460 106 A N 1.195 123.884 122.820 -0.219 0.000 2.275 106 A HA 0.387 4.707 4.320 0.001 0.000 0.212 106 A C 0.040 177.545 177.584 -0.132 0.000 1.201 106 A CA 0.788 52.738 52.037 -0.144 0.000 0.843 106 A CB -0.347 18.592 19.000 -0.102 0.000 0.873 106 A HN 0.889 nan 8.150 nan 0.000 0.492 107 D N -1.395 118.906 120.400 -0.165 0.000 2.756 107 D HA 0.570 5.211 4.640 0.001 0.000 0.226 107 D C -1.121 175.115 176.300 -0.107 0.000 1.186 107 D CA -0.298 53.633 54.000 -0.115 0.000 0.845 107 D CB 1.396 42.146 40.800 -0.084 0.000 1.610 107 D HN 0.079 nan 8.370 nan 0.000 0.465 108 I N 1.829 122.365 120.570 -0.056 0.000 2.412 108 I HA 0.279 4.450 4.170 0.001 0.000 0.296 108 I C -0.314 175.814 176.117 0.018 0.000 0.987 108 I CA -0.940 60.353 61.300 -0.011 0.000 1.180 108 I CB 1.464 39.439 38.000 -0.042 0.000 1.340 108 I HN 0.197 nan 8.210 nan 0.000 0.455 109 D N 5.889 126.322 120.400 0.055 0.000 2.383 109 D HA 0.075 4.716 4.640 0.001 0.000 0.252 109 D C 0.089 176.431 176.300 0.071 0.000 1.166 109 D CA 0.481 54.518 54.000 0.061 0.000 0.879 109 D CB 0.503 41.350 40.800 0.078 0.000 1.164 109 D HN 0.489 nan 8.370 nan 0.000 0.462 110 D N 0.532 120.976 120.400 0.073 0.000 3.041 110 D HA -0.192 4.449 4.640 0.001 0.000 0.220 110 D C -0.271 176.112 176.300 0.138 0.000 1.157 110 D CA 0.511 54.576 54.000 0.108 0.000 0.876 110 D CB -1.171 39.706 40.800 0.129 0.000 1.107 110 D HN 0.519 nan 8.370 nan 0.000 0.422 111 K N -0.003 120.438 120.400 0.068 0.000 2.539 111 K HA 0.013 4.333 4.320 0.001 0.000 0.271 111 K C 0.631 177.324 176.600 0.155 0.000 1.004 111 K CA 1.042 57.342 56.287 0.022 0.000 1.117 111 K CB -0.051 32.452 32.500 0.004 0.000 0.815 111 K HN 0.309 nan 8.250 nan 0.000 0.481 112 F N -1.223 118.745 119.950 0.030 0.000 2.691 112 F HA 0.557 5.084 4.527 0.001 0.000 0.334 112 F C -0.370 175.449 175.800 0.032 0.000 1.107 112 F CA -1.147 56.870 58.000 0.030 0.000 0.991 112 F CB 1.309 40.330 39.000 0.035 0.000 1.400 112 F HN 0.089 nan 8.300 nan 0.000 0.503 113 T N 1.499 116.223 114.554 0.283 0.000 2.812 113 T HA 0.576 4.926 4.350 0.001 0.000 0.282 113 T C -1.168 173.646 174.700 0.190 0.000 0.990 113 T CA -0.546 61.624 62.100 0.116 0.000 0.960 113 T CB 1.539 70.451 68.868 0.073 0.000 0.948 113 T HN 0.559 nan 8.240 nan 0.000 0.438 114 V N 4.103 124.085 119.914 0.114 0.000 2.347 114 V HA 0.330 4.451 4.120 0.001 0.000 0.280 114 V C 0.511 176.656 176.094 0.085 0.000 1.021 114 V CA -0.647 61.739 62.300 0.143 0.000 0.847 114 V CB 1.369 33.283 31.823 0.152 0.000 0.990 114 V HN 0.935 nan 8.190 nan 0.000 0.444 115 T N 7.341 121.939 114.554 0.072 0.000 2.729 115 T HA 0.404 4.755 4.350 0.001 0.000 0.296 115 T C 0.036 174.755 174.700 0.032 0.000 0.928 115 T CA -0.188 61.939 62.100 0.045 0.000 1.045 115 T CB 0.202 69.093 68.868 0.037 0.000 0.902 115 T HN 0.338 nan 8.240 nan 0.000 0.500 116 M N 4.283 123.899 119.600 0.027 0.000 2.180 116 M HA 0.460 4.941 4.480 0.001 0.000 0.350 116 M C 0.119 176.424 176.300 0.008 0.000 1.125 116 M CA -0.525 54.783 55.300 0.015 0.000 1.031 116 M CB 1.414 34.028 32.600 0.024 0.000 1.623 116 M HN 0.375 nan 8.290 nan 0.000 0.451 117 K N 2.663 123.063 120.400 -0.001 0.000 2.395 117 K HA 0.642 4.962 4.320 0.001 0.000 0.245 117 K C -2.640 173.956 176.600 -0.005 0.000 1.017 117 K CA -1.957 54.329 56.287 -0.001 0.000 0.852 117 K CB 1.379 33.878 32.500 -0.003 0.000 1.311 117 K HN 0.234 nan 8.250 nan 0.000 0.452 118 P HA -0.008 nan 4.420 nan 0.000 0.264 118 P C -0.480 176.812 177.300 -0.013 0.000 1.183 118 P CA 0.826 63.920 63.100 -0.010 0.000 0.763 118 P CB 0.324 32.017 31.700 -0.011 0.000 0.807 119 K N -0.738 119.652 120.400 -0.016 0.000 3.573 119 K HA -0.152 4.169 4.320 0.001 0.000 0.280 119 K C 0.199 176.804 176.600 0.008 0.000 1.257 119 K CA 0.747 57.022 56.287 -0.021 0.000 0.990 119 K CB -1.488 30.995 32.500 -0.029 0.000 1.297 119 K HN 0.436 nan 8.250 nan 0.000 0.488 120 M N 0.747 120.350 119.600 0.006 0.000 2.291 120 M HA 0.507 4.988 4.480 0.001 0.000 0.324 120 M C 0.028 176.368 176.300 0.066 0.000 1.148 120 M CA -0.546 54.742 55.300 -0.020 0.000 1.104 120 M CB 0.566 33.127 32.600 -0.065 0.000 1.483 120 M HN 0.103 nan 8.290 nan 0.000 0.467 121 F N -0.270 119.611 119.950 -0.116 0.000 2.601 121 F HA 0.894 5.422 4.527 0.002 0.000 0.309 121 F C -1.506 174.183 175.800 -0.184 0.000 1.089 121 F CA -1.223 56.693 58.000 -0.140 0.000 0.940 121 F CB 1.298 40.212 39.000 -0.142 0.000 1.273 121 F HN 0.547 nan 8.300 nan 0.000 0.450 122 A N 2.662 125.377 122.820 -0.175 0.000 2.353 122 A HA 0.723 5.043 4.320 0.001 0.000 0.299 122 A C -1.691 175.520 177.584 -0.622 0.000 1.089 122 A CA -0.816 50.910 52.037 -0.518 0.000 0.736 122 A CB 1.266 19.897 19.000 -0.616 0.000 1.195 122 A HN 0.788 nan 8.150 nan 0.000 0.447 123 V N 3.102 122.661 119.914 -0.591 0.000 2.350 123 V HA 0.436 4.557 4.120 0.001 0.000 0.276 123 V C -1.037 174.603 176.094 -0.757 0.000 1.028 123 V CA -0.155 61.803 62.300 -0.570 0.000 0.860 123 V CB 0.319 31.900 31.823 -0.402 0.000 0.990 123 V HN 0.646 nan 8.190 nan 0.000 0.453 124 F N 4.494 124.280 119.950 -0.273 0.000 2.411 124 F HA 0.590 5.118 4.527 0.000 0.000 0.352 124 F C 0.033 175.726 175.800 -0.178 0.000 1.123 124 F CA -1.168 56.703 58.000 -0.215 0.000 1.044 124 F CB 0.640 39.430 39.000 -0.350 0.000 1.135 124 F HN 0.355 nan 8.300 nan 0.000 0.461 125 Y N 3.026 123.470 120.300 0.240 0.000 2.300 125 Y HA 0.364 4.915 4.550 0.001 0.000 0.328 125 Y C -1.858 174.157 175.900 0.192 0.000 1.270 125 Y CA -2.459 55.757 58.100 0.194 0.000 1.352 125 Y CB 0.074 38.639 38.460 0.174 0.000 1.286 125 Y HN 0.400 nan 8.280 nan 0.000 0.536 126 P HA -0.096 nan 4.420 nan 0.000 0.267 126 P C -0.805 176.507 177.300 0.021 0.000 1.195 126 P CA 0.764 63.883 63.100 0.031 0.000 0.773 126 P CB 0.054 31.691 31.700 -0.104 0.000 0.837 127 Y N -1.906 118.452 120.300 0.096 0.000 4.899 127 Y HA -0.274 4.276 4.550 0.001 0.000 0.241 127 Y C 0.324 176.159 175.900 -0.109 0.000 0.976 127 Y CA 0.801 58.821 58.100 -0.134 0.000 1.952 127 Y CB -2.884 35.370 38.460 -0.342 0.000 1.496 127 Y HN 0.431 nan 8.280 nan 0.000 0.545 128 E N 3.322 123.611 120.200 0.149 0.000 2.104 128 E HA 0.207 4.558 4.350 0.001 0.000 0.278 128 E C -2.326 174.316 176.600 0.070 0.000 1.127 128 E CA -1.882 54.600 56.400 0.135 0.000 0.897 128 E CB 0.378 30.238 29.700 0.267 0.000 1.043 128 E HN 0.085 nan 8.360 nan 0.000 0.410 129 P HA -0.011 nan 4.420 nan 0.000 0.269 129 P C -0.860 176.321 177.300 -0.198 0.000 1.215 129 P CA 0.281 63.299 63.100 -0.136 0.000 0.780 129 P CB 0.578 32.267 31.700 -0.018 0.000 0.898 130 H N -0.817 118.035 119.070 -0.364 0.000 3.094 130 H HA 0.480 5.037 4.556 0.001 0.000 0.335 130 H C -1.530 173.610 175.328 -0.314 0.000 1.254 130 H CA -0.955 54.804 56.048 -0.480 0.000 1.240 130 H CB 1.222 30.424 29.762 -0.933 0.000 1.936 130 H HN 0.319 nan 8.280 nan 0.000 0.536 131 K N 2.464 122.769 120.400 -0.157 0.000 2.668 131 K HA 0.305 4.625 4.320 0.001 0.000 0.246 131 K C -3.089 173.471 176.600 -0.068 0.000 0.976 131 K CA -1.712 54.501 56.287 -0.123 0.000 0.902 131 K CB 2.072 34.496 32.500 -0.127 0.000 1.172 131 K HN 0.257 nan 8.250 nan 0.000 0.452 132 P HA 0.110 nan 4.420 nan 0.000 0.238 132 P C -0.025 177.264 177.300 -0.017 0.000 1.794 132 P CA -0.480 62.617 63.100 -0.005 0.000 1.088 132 P CB -0.449 31.267 31.700 0.026 0.000 1.923 133 C N 0.429 119.713 119.300 -0.028 0.000 2.832 133 C HA 0.337 4.798 4.460 0.001 0.000 0.299 133 C C 0.676 175.657 174.990 -0.014 0.000 1.440 133 C CA -0.531 58.472 59.018 -0.026 0.000 2.191 133 C CB -0.508 27.215 27.740 -0.029 0.000 2.243 133 C HN 0.382 nan 8.230 nan 0.000 0.720 134 C N 0.339 119.632 119.300 -0.013 0.000 2.441 134 C HA 0.837 5.297 4.460 0.001 0.000 0.318 134 C C 0.291 175.278 174.990 -0.006 0.000 1.222 134 C CA -0.281 58.733 59.018 -0.007 0.000 1.474 134 C CB 0.370 28.105 27.740 -0.009 0.000 2.125 134 C HN 0.855 nan 8.230 nan 0.000 0.479 144 K N 6.923 127.326 120.400 0.005 0.000 2.545 144 K HA 0.605 4.926 4.320 0.001 0.000 0.252 144 K C -1.105 175.497 176.600 0.005 0.000 0.948 144 K CA -0.527 55.763 56.287 0.005 0.000 0.827 144 K CB 1.793 34.294 32.500 0.001 0.000 1.128 144 K HN 0.662 nan 8.250 nan 0.000 0.429 145 K N 3.445 123.851 120.400 0.011 0.000 2.208 145 K HA 0.713 5.034 4.320 0.001 0.000 0.241 145 K C -1.530 175.079 176.600 0.014 0.000 1.087 145 K CA -1.132 55.163 56.287 0.013 0.000 0.883 145 K CB 1.542 34.055 32.500 0.023 0.000 1.360 145 K HN 0.431 nan 8.250 nan 0.000 0.496 146 L N 0.530 121.763 121.223 0.016 0.000 2.611 146 L HA 0.447 4.788 4.340 0.001 0.000 0.260 146 L C -2.101 174.778 176.870 0.015 0.000 0.924 146 L CA -0.800 54.046 54.840 0.010 0.000 0.901 146 L CB 2.278 44.329 42.059 -0.013 0.000 1.369 146 L HN 0.531 nan 8.230 nan 0.000 0.415 147 V N 5.279 125.202 119.914 0.016 0.000 2.447 147 V HA 0.369 4.490 4.120 0.001 0.000 0.292 147 V C -0.151 175.915 176.094 -0.048 0.000 1.021 147 V CA -0.574 61.727 62.300 0.001 0.000 0.850 147 V CB 1.911 33.749 31.823 0.026 0.000 1.005 147 V HN 0.502 nan 8.190 nan 0.000 0.426 148 V N 5.312 125.191 119.914 -0.058 0.000 2.583 148 V HA 0.356 4.477 4.120 0.001 0.000 0.287 148 V C 0.358 176.354 176.094 -0.163 0.000 1.051 148 V CA -0.572 61.665 62.300 -0.105 0.000 1.010 148 V CB 1.247 33.034 31.823 -0.060 0.000 0.988 148 V HN 0.653 nan 8.190 nan 0.000 0.478 149 K N 4.020 124.212 120.400 -0.347 0.000 2.316 149 K HA 0.556 4.877 4.320 0.001 0.000 0.267 149 K C -1.088 175.502 176.600 -0.016 0.000 1.025 149 K CA -0.354 55.722 56.287 -0.353 0.000 0.896 149 K CB 1.810 33.598 32.500 -1.188 0.000 1.124 149 K HN 0.463 nan 8.250 nan 0.000 0.451 150 V N 5.255 125.264 119.914 0.158 0.000 2.540 150 V HA 0.305 4.426 4.120 0.001 0.000 0.302 150 V C -2.396 173.701 176.094 0.005 0.000 1.035 150 V CA -2.448 59.913 62.300 0.103 0.000 0.873 150 V CB 1.901 33.743 31.823 0.031 0.000 0.992 150 V HN 0.525 nan 8.190 nan 0.000 0.428 151 P HA 0.170 nan 4.420 nan 0.000 0.276 151 P C 0.982 178.188 177.300 -0.157 0.000 1.243 151 P CA -0.041 62.791 63.100 -0.447 0.000 0.768 151 P CB 0.997 32.446 31.700 -0.418 0.000 0.856 152 V N 4.394 124.248 119.914 -0.101 0.000 2.287 152 V HA -0.312 3.808 4.120 0.001 0.000 0.248 152 V C 2.197 178.303 176.094 0.020 0.000 1.053 152 V CA 1.633 63.952 62.300 0.031 0.000 1.027 152 V CB -1.248 30.626 31.823 0.086 0.000 0.646 152 V HN 0.613 nan 8.190 nan 0.000 0.447 153 K N 0.077 120.468 120.400 -0.015 0.000 2.229 153 K HA -0.272 4.048 4.320 0.001 0.000 0.211 153 K C 1.862 178.460 176.600 -0.002 0.000 1.044 153 K CA 1.961 58.241 56.287 -0.011 0.000 0.935 153 K CB -0.671 31.812 32.500 -0.030 0.000 0.732 153 K HN 0.474 nan 8.250 nan 0.000 0.478 154 L N 1.009 122.228 121.223 -0.007 0.000 2.622 154 L HA -0.028 4.313 4.340 0.001 0.000 0.233 154 L C 1.428 178.317 176.870 0.031 0.000 1.156 154 L CA 0.043 54.887 54.840 0.008 0.000 0.866 154 L CB -0.309 41.751 42.059 0.001 0.000 0.980 154 L HN 0.101 nan 8.230 nan 0.000 0.448 155 I N 0.000 120.600 120.570 0.050 0.000 2.984 155 I HA 0.000 4.171 4.170 0.001 0.000 0.288 155 I CA 0.000 61.344 61.300 0.074 0.000 1.566 155 I CB 0.000 38.070 38.000 0.117 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494