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 1wss_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKCFYTTDT DATA SEQUENCE ECDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSXXXGK KTAKTNTNEF LIDVDKGENY CFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVECM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.719 174.700 0.032 0.000 1.109 6 T CA 0.000 62.110 62.100 0.017 0.000 1.349 6 T CB 0.000 68.870 68.868 0.003 0.000 0.612 7 V N 1.257 121.207 119.914 0.059 0.000 2.709 7 V HA 0.819 4.939 4.120 0.000 0.000 0.308 7 V C 0.708 176.880 176.094 0.130 0.000 1.062 7 V CA -0.588 61.767 62.300 0.092 0.000 0.901 7 V CB 1.712 33.613 31.823 0.131 0.000 1.003 7 V HN 1.501 nan 8.190 nan 0.000 0.425 8 A N 3.618 126.498 122.820 0.100 0.000 2.477 8 A HA 0.701 5.022 4.320 0.000 0.000 0.246 8 A C 0.761 178.454 177.584 0.181 0.000 1.078 8 A CA 0.525 52.617 52.037 0.092 0.000 0.770 8 A CB 0.261 19.266 19.000 0.008 0.000 1.011 8 A HN 1.527 nan 8.150 nan 0.000 0.494 9 A N 1.547 124.430 122.820 0.104 0.000 2.448 9 A HA 0.557 4.877 4.320 0.000 0.000 0.239 9 A C -0.079 177.561 177.584 0.093 0.000 1.080 9 A CA 0.747 52.788 52.037 0.008 0.000 0.779 9 A CB -0.154 18.591 19.000 -0.424 0.000 1.026 9 A HN 1.826 nan 8.150 nan 0.000 0.499 10 Y N -3.004 117.302 120.300 0.010 0.000 2.670 10 Y HA 0.582 5.133 4.550 0.000 0.000 0.334 10 Y C -0.099 175.820 175.900 0.032 0.000 1.185 10 Y CA -1.457 56.645 58.100 0.004 0.000 1.053 10 Y CB 0.644 39.112 38.460 0.012 0.000 1.298 10 Y HN 0.644 nan 8.280 nan 0.000 0.459 11 N N -0.139 118.679 118.700 0.197 0.000 2.754 11 N HA -0.157 4.583 4.740 0.000 0.000 0.248 11 N C -1.537 173.985 175.510 0.021 0.000 1.093 11 N CA 0.627 53.741 53.050 0.107 0.000 0.699 11 N CB -1.116 37.436 38.487 0.108 0.000 1.016 11 N HN 0.671 nan 8.380 nan 0.000 0.552 12 L N 0.417 121.641 121.223 0.003 0.000 2.534 12 L HA 0.175 4.515 4.340 0.000 0.000 0.271 12 L C 0.962 177.781 176.870 -0.085 0.000 1.178 12 L CA 1.030 55.831 54.840 -0.065 0.000 0.907 12 L CB 0.399 42.376 42.059 -0.137 0.000 1.164 12 L HN 0.095 nan 8.230 nan 0.000 0.482 13 T N 1.679 116.145 114.554 -0.146 0.000 2.893 13 T HA 0.450 4.800 4.350 0.000 0.000 0.291 13 T C -1.046 173.506 174.700 -0.247 0.000 1.028 13 T CA -0.455 61.585 62.100 -0.100 0.000 0.995 13 T CB 0.914 69.765 68.868 -0.029 0.000 1.051 13 T HN 0.305 nan 8.240 nan 0.000 0.470 14 W N 2.571 123.827 121.300 -0.074 0.000 2.314 14 W HA 0.490 5.151 4.660 0.000 0.000 0.310 14 W C 0.172 176.595 176.519 -0.161 0.000 1.075 14 W CA -0.854 56.364 57.345 -0.213 0.000 1.253 14 W CB 0.914 30.126 29.460 -0.414 0.000 1.238 14 W HN 0.064 nan 8.180 nan 0.000 0.440 15 K N 3.133 123.546 120.400 0.022 0.000 2.347 15 K HA 0.428 4.748 4.320 0.000 0.000 0.262 15 K C -0.680 175.933 176.600 0.023 0.000 1.052 15 K CA -0.480 55.817 56.287 0.017 0.000 0.946 15 K CB 1.693 34.176 32.500 -0.029 0.000 1.220 15 K HN 0.296 nan 8.250 nan 0.000 0.450 16 S N 1.576 117.314 115.700 0.064 0.000 2.571 16 S HA 0.607 5.078 4.470 0.000 0.000 0.284 16 S C -1.161 173.472 174.600 0.055 0.000 1.128 16 S CA -0.366 57.885 58.200 0.085 0.000 0.970 16 S CB 1.050 64.375 63.200 0.209 0.000 1.039 16 S HN 0.418 nan 8.310 nan 0.000 0.485 17 T N 4.662 119.227 114.554 0.020 0.000 3.011 17 T HA 0.409 4.759 4.350 0.000 0.000 0.303 17 T C -0.478 174.202 174.700 -0.034 0.000 0.997 17 T CA -0.674 61.414 62.100 -0.019 0.000 1.007 17 T CB 0.959 69.825 68.868 -0.004 0.000 1.017 17 T HN 0.735 nan 8.240 nan 0.000 0.443 18 N N 1.926 120.559 118.700 -0.112 0.000 2.708 18 N HA -0.205 4.536 4.740 0.000 0.000 0.249 18 N C 0.128 175.686 175.510 0.080 0.000 1.097 18 N CA 0.991 54.006 53.050 -0.059 0.000 0.710 18 N CB -1.286 37.239 38.487 0.062 0.000 1.032 18 N HN 0.848 nan 8.380 nan 0.000 0.551 19 F N -3.907 116.115 119.950 0.120 0.000 2.656 19 F HA -0.286 4.241 4.527 0.000 0.000 0.381 19 F C 0.965 176.824 175.800 0.099 0.000 0.603 19 F CA 1.126 59.201 58.000 0.125 0.000 1.335 19 F CB -1.378 37.677 39.000 0.092 0.000 1.836 19 F HN 0.073 nan 8.300 nan 0.000 0.290 20 K N 2.319 122.820 120.400 0.168 0.000 2.336 20 K HA 0.417 4.737 4.320 0.000 0.000 0.290 20 K C -0.396 176.260 176.600 0.094 0.000 1.067 20 K CA 0.556 56.906 56.287 0.105 0.000 0.962 20 K CB 0.375 32.902 32.500 0.045 0.000 1.008 20 K HN 0.144 nan 8.250 nan 0.000 0.467 21 T N 6.176 120.790 114.554 0.100 0.000 2.809 21 T HA 0.476 4.826 4.350 0.000 0.000 0.296 21 T C -0.166 174.553 174.700 0.033 0.000 1.015 21 T CA -0.578 61.566 62.100 0.074 0.000 0.954 21 T CB 0.198 69.135 68.868 0.115 0.000 0.950 21 T HN 0.431 nan 8.240 nan 0.000 0.450 22 I N 3.438 123.999 120.570 -0.015 0.000 2.433 22 I HA 0.451 4.621 4.170 0.000 0.000 0.292 22 I C -0.757 175.264 176.117 -0.161 0.000 1.001 22 I CA -1.181 60.076 61.300 -0.073 0.000 1.119 22 I CB 2.021 39.974 38.000 -0.079 0.000 1.289 22 I HN 0.352 nan 8.210 nan 0.000 0.438 23 L N 6.836 127.916 121.223 -0.238 0.000 2.275 23 L HA 0.457 4.797 4.340 0.000 0.000 0.288 23 L C -0.365 176.401 176.870 -0.174 0.000 1.046 23 L CA 0.339 54.940 54.840 -0.398 0.000 0.805 23 L CB 0.781 42.497 42.059 -0.572 0.000 1.193 23 L HN 0.556 nan 8.230 nan 0.000 0.426 24 E N 3.803 123.890 120.200 -0.188 0.000 2.281 24 E HA 0.643 4.993 4.350 0.000 0.000 0.262 24 E C -1.614 174.957 176.600 -0.047 0.000 0.933 24 E CA -0.547 55.709 56.400 -0.239 0.000 0.809 24 E CB 2.023 31.572 29.700 -0.252 0.000 1.242 24 E HN 0.665 nan 8.360 nan 0.000 0.418 25 W N -0.281 120.829 121.300 -0.316 0.000 2.826 25 W HA 0.497 5.157 4.660 0.001 0.000 0.410 25 W C -1.512 174.774 176.519 -0.388 0.000 1.128 25 W CA -0.650 56.478 57.345 -0.361 0.000 1.176 25 W CB 0.558 29.764 29.460 -0.422 0.000 1.475 25 W HN 0.310 nan 8.180 nan 0.000 0.588 26 E N 1.000 121.087 120.200 -0.189 0.000 2.410 26 E HA 0.548 4.898 4.350 0.000 0.000 0.269 26 E C -2.551 173.825 176.600 -0.373 0.000 0.937 26 E CA -2.015 54.133 56.400 -0.420 0.000 0.793 26 E CB 3.252 32.524 29.700 -0.713 0.000 1.314 26 E HN 0.155 nan 8.360 nan 0.000 0.447 27 P HA 0.226 nan 4.420 nan 0.000 0.325 27 P C -0.955 176.373 177.300 0.045 0.000 1.298 27 P CA -0.702 62.357 63.100 -0.069 0.000 0.771 27 P CB 0.755 32.532 31.700 0.129 0.000 1.389 28 K N 1.563 121.988 120.400 0.042 0.000 2.294 28 K HA 0.215 4.535 4.320 0.000 0.000 0.288 28 K C -1.792 174.876 176.600 0.113 0.000 1.072 28 K CA -1.578 54.739 56.287 0.050 0.000 0.960 28 K CB -1.310 31.202 32.500 0.020 0.000 1.043 28 K HN 0.383 nan 8.250 nan 0.000 0.455 29 P HA -0.112 nan 4.420 nan 0.000 0.259 29 P C -0.438 176.905 177.300 0.070 0.000 1.155 29 P CA 0.155 63.346 63.100 0.151 0.000 0.759 29 P CB 0.438 32.236 31.700 0.162 0.000 0.753 30 V N 4.855 124.798 119.914 0.049 0.000 2.398 30 V HA 0.214 4.334 4.120 0.000 0.000 0.282 30 V C 0.729 176.834 176.094 0.018 0.000 1.014 30 V CA -0.467 61.853 62.300 0.034 0.000 0.838 30 V CB 0.136 31.984 31.823 0.042 0.000 1.018 30 V HN 0.749 nan 8.190 nan 0.000 0.432 31 N N 2.886 121.592 118.700 0.009 0.000 2.829 31 N HA -0.185 4.555 4.740 0.000 0.000 0.250 31 N C -0.049 175.456 175.510 -0.009 0.000 1.090 31 N CA 0.886 53.938 53.050 0.004 0.000 0.781 31 N CB -0.473 38.019 38.487 0.009 0.000 1.124 31 N HN 0.934 nan 8.380 nan 0.000 0.559 32 Q N -0.819 118.958 119.800 -0.039 0.000 2.309 32 Q HA 0.658 4.999 4.340 0.000 0.000 0.273 32 Q C -0.671 175.202 176.000 -0.211 0.000 1.040 32 Q CA -0.982 54.758 55.803 -0.104 0.000 0.834 32 Q CB 2.259 30.910 28.738 -0.146 0.000 1.345 32 Q HN 0.076 nan 8.270 nan 0.000 0.414 33 V N -0.285 119.545 119.914 -0.140 0.000 3.177 33 V HA 0.740 4.861 4.120 0.000 0.000 0.319 33 V C -1.284 174.722 176.094 -0.147 0.000 1.125 33 V CA -0.546 61.715 62.300 -0.064 0.000 1.029 33 V CB 1.349 33.284 31.823 0.187 0.000 1.119 33 V HN 0.837 nan 8.190 nan 0.000 0.452 34 Y N -1.339 119.188 120.300 0.379 0.000 2.609 34 Y HA 0.813 5.363 4.550 0.000 0.000 0.342 34 Y C 0.114 176.188 175.900 0.289 0.000 1.058 34 Y CA -0.743 57.542 58.100 0.309 0.000 1.055 34 Y CB 2.550 41.173 38.460 0.273 0.000 1.292 34 Y HN 0.768 nan 8.280 nan 0.000 0.476 35 T N 1.422 116.197 114.554 0.368 0.000 3.032 35 T HA 0.524 4.874 4.350 0.000 0.000 0.312 35 T C -1.293 173.339 174.700 -0.113 0.000 1.078 35 T CA -0.607 61.579 62.100 0.143 0.000 1.028 35 T CB 1.416 70.446 68.868 0.270 0.000 1.091 35 T HN 0.345 nan 8.240 nan 0.000 0.457 36 V N 3.510 123.280 119.914 -0.241 0.000 2.713 36 V HA 0.574 4.695 4.120 0.000 0.000 0.307 36 V C -0.227 175.680 176.094 -0.313 0.000 1.052 36 V CA -0.673 61.410 62.300 -0.362 0.000 0.967 36 V CB 1.887 33.538 31.823 -0.287 0.000 1.019 36 V HN 0.794 nan 8.190 nan 0.000 0.459 37 Q N 2.788 122.397 119.800 -0.318 0.000 2.347 37 Q HA 0.660 5.000 4.340 0.000 0.000 0.271 37 Q C -1.217 174.878 176.000 0.159 0.000 1.064 37 Q CA -0.508 55.246 55.803 -0.083 0.000 0.800 37 Q CB 3.304 31.917 28.738 -0.209 0.000 1.304 37 Q HN 0.714 nan 8.270 nan 0.000 0.438 38 I N 0.814 121.544 120.570 0.267 0.000 2.934 38 I HA 0.720 4.890 4.170 0.000 0.000 0.306 38 I C -1.277 174.950 176.117 0.184 0.000 1.110 38 I CA -0.397 61.074 61.300 0.285 0.000 1.019 38 I CB 2.122 40.247 38.000 0.209 0.000 1.227 38 I HN 0.875 nan 8.210 nan 0.000 0.434 39 S N 2.252 117.983 115.700 0.052 0.000 2.627 39 S HA 0.452 4.922 4.470 0.000 0.000 0.268 39 S C -0.800 173.690 174.600 -0.184 0.000 1.130 39 S CA -0.537 57.543 58.200 -0.202 0.000 0.819 39 S CB 1.260 63.953 63.200 -0.844 0.000 1.100 39 S HN 0.807 nan 8.310 nan 0.000 0.465 40 T N -0.974 113.414 114.554 -0.277 0.000 2.927 40 T HA 0.503 4.853 4.350 0.000 0.000 0.281 40 T C 0.977 175.487 174.700 -0.316 0.000 0.998 40 T CA -0.757 61.128 62.100 -0.358 0.000 1.019 40 T CB 1.385 70.028 68.868 -0.374 0.000 1.061 40 T HN 0.868 nan 8.240 nan 0.000 0.518 41 K N 0.244 120.496 120.400 -0.247 0.000 2.293 41 K HA -0.112 4.209 4.320 0.000 0.000 0.204 41 K C 1.363 177.860 176.600 -0.171 0.000 1.045 41 K CA 1.251 57.428 56.287 -0.184 0.000 0.933 41 K CB -0.207 32.222 32.500 -0.118 0.000 0.736 41 K HN 0.535 nan 8.250 nan 0.000 0.463 42 S N -0.756 114.840 115.700 -0.175 0.000 2.701 42 S HA 0.214 4.684 4.470 0.000 0.000 0.242 42 S C 0.116 174.630 174.600 -0.144 0.000 1.025 42 S CA -0.269 57.850 58.200 -0.133 0.000 1.016 42 S CB 1.399 64.542 63.200 -0.096 0.000 0.977 42 S HN 0.454 nan 8.310 nan 0.000 0.546 43 G N 0.738 109.418 108.800 -0.200 0.000 2.531 43 G HA2 0.483 4.443 3.960 0.000 0.000 0.313 43 G HA3 0.483 4.443 3.960 0.000 0.000 0.313 43 G C -0.943 173.825 174.900 -0.219 0.000 1.238 43 G CA -0.454 44.544 45.100 -0.170 0.000 0.994 43 G HN 0.105 nan 8.290 nan 0.000 0.493 44 D N -0.942 119.383 120.400 -0.125 0.000 2.354 44 D HA 0.184 4.824 4.640 0.000 0.000 0.247 44 D C -0.484 175.755 176.300 -0.102 0.000 1.138 44 D CA 0.215 54.171 54.000 -0.074 0.000 0.958 44 D CB 0.887 41.708 40.800 0.035 0.000 1.144 44 D HN 0.323 nan 8.370 nan 0.000 0.458 45 W N 0.963 122.290 121.300 0.045 0.000 2.287 45 W HA 0.242 4.902 4.660 0.000 0.000 0.313 45 W C 0.964 177.517 176.519 0.056 0.000 1.267 45 W CA -0.424 56.947 57.345 0.044 0.000 1.201 45 W CB 0.674 30.155 29.460 0.034 0.000 1.196 45 W HN -0.083 nan 8.180 nan 0.000 0.536 46 K N 2.502 123.071 120.400 0.282 0.000 2.244 46 K HA 0.451 4.772 4.320 0.000 0.000 0.260 46 K C -0.351 176.357 176.600 0.179 0.000 0.951 46 K CA -0.468 55.941 56.287 0.204 0.000 0.826 46 K CB 1.140 33.727 32.500 0.145 0.000 1.108 46 K HN 0.354 nan 8.250 nan 0.000 0.433 47 S N 2.982 118.799 115.700 0.195 0.000 2.586 47 S HA 0.419 4.889 4.470 0.000 0.000 0.274 47 S C -0.710 173.809 174.600 -0.135 0.000 1.281 47 S CA -0.652 57.616 58.200 0.114 0.000 1.035 47 S CB 0.857 64.272 63.200 0.358 0.000 0.962 47 S HN 0.448 nan 8.310 nan 0.000 0.512 48 K N 0.089 120.198 120.400 -0.485 0.000 2.509 48 K HA 0.382 4.702 4.320 0.000 0.000 0.266 48 K C -0.688 175.409 176.600 -0.838 0.000 0.987 48 K CA -0.826 55.045 56.287 -0.693 0.000 0.868 48 K CB 1.297 33.635 32.500 -0.271 0.000 1.421 48 K HN 0.772 nan 8.250 nan 0.000 0.444 49 C N 1.737 120.632 119.300 -0.676 0.000 3.349 49 C HA -0.161 4.299 4.460 0.000 0.000 0.275 49 C C 0.244 175.046 174.990 -0.314 0.000 1.322 49 C CA -0.139 58.681 59.018 -0.329 0.000 2.261 49 C CB -2.973 24.714 27.740 -0.089 0.000 1.446 49 C HN 0.530 nan 8.230 nan 0.000 0.533 50 F N 0.226 120.167 119.950 -0.016 0.000 2.602 50 F HA 0.311 4.838 4.527 0.000 0.000 0.385 50 F C 1.214 176.987 175.800 -0.044 0.000 1.063 50 F CA 0.251 58.146 58.000 -0.175 0.000 1.233 50 F CB -0.217 38.674 39.000 -0.181 0.000 1.067 50 F HN 0.517 nan 8.300 nan 0.000 0.564 51 Y N 0.038 120.512 120.300 0.290 0.000 3.086 51 Y HA -0.312 4.239 4.550 0.000 0.000 0.214 51 Y C 1.030 177.051 175.900 0.202 0.000 1.174 51 Y CA 0.618 58.849 58.100 0.217 0.000 1.167 51 Y CB -2.471 36.057 38.460 0.113 0.000 1.285 51 Y HN 0.712 nan 8.280 nan 0.000 0.562 52 T N -0.396 114.347 114.554 0.315 0.000 2.868 52 T HA 0.349 4.699 4.350 0.000 0.000 0.292 52 T C 1.337 176.217 174.700 0.299 0.000 1.028 52 T CA 0.286 62.544 62.100 0.263 0.000 1.059 52 T CB 0.859 69.859 68.868 0.219 0.000 0.991 52 T HN 0.450 nan 8.240 nan 0.000 0.531 53 T N 0.008 114.688 114.554 0.210 0.000 3.023 53 T HA 0.250 4.600 4.350 0.000 0.000 0.253 53 T C 0.240 175.041 174.700 0.168 0.000 1.038 53 T CA -0.477 61.739 62.100 0.194 0.000 0.962 53 T CB 0.132 69.066 68.868 0.110 0.000 1.018 53 T HN 0.503 nan 8.240 nan 0.000 0.521 54 D N 3.189 123.648 120.400 0.098 0.000 2.360 54 D HA 0.219 4.860 4.640 0.000 0.000 0.242 54 D C 0.796 176.948 176.300 -0.248 0.000 1.184 54 D CA 0.276 54.233 54.000 -0.071 0.000 0.930 54 D CB 1.206 41.935 40.800 -0.118 0.000 1.161 54 D HN 0.367 nan 8.370 nan 0.000 0.447 55 T N -2.598 111.590 114.554 -0.611 0.000 3.268 55 T HA 0.341 4.691 4.350 0.000 0.000 0.258 55 T C 0.090 173.676 174.700 -1.857 0.000 0.966 55 T CA -0.678 60.544 62.100 -1.464 0.000 0.952 55 T CB -0.371 67.893 68.868 -1.007 0.000 1.132 55 T HN 0.543 nan 8.240 nan 0.000 0.536 56 E N -0.689 118.696 120.200 -1.358 0.000 2.430 56 E HA 0.631 4.982 4.350 0.000 0.000 0.279 56 E C -1.817 174.575 176.600 -0.346 0.000 1.003 56 E CA -1.329 54.584 56.400 -0.810 0.000 0.801 56 E CB 1.651 31.091 29.700 -0.434 0.000 1.313 56 E HN 0.164 nan 8.360 nan 0.000 0.459 57 C N 2.170 121.412 119.300 -0.097 0.000 2.817 57 C HA 0.389 4.849 4.460 0.000 0.000 0.385 57 C C -1.480 173.485 174.990 -0.041 0.000 1.050 57 C CA -0.587 58.434 59.018 0.006 0.000 1.245 57 C CB 0.617 28.439 27.740 0.137 0.000 1.706 57 C HN 0.884 nan 8.230 nan 0.000 0.488 58 D N 3.814 124.190 120.400 -0.039 0.000 2.343 58 D HA 0.323 4.963 4.640 0.000 0.000 0.255 58 D C 0.446 176.739 176.300 -0.011 0.000 1.187 58 D CA 0.142 54.128 54.000 -0.024 0.000 0.875 58 D CB 0.681 41.474 40.800 -0.011 0.000 1.136 58 D HN 0.656 nan 8.370 nan 0.000 0.469 59 L N 3.333 124.560 121.223 0.006 0.000 3.014 59 L HA 0.113 4.454 4.340 0.000 0.000 0.263 59 L C 1.894 178.780 176.870 0.027 0.000 1.207 59 L CA -0.197 54.655 54.840 0.020 0.000 1.017 59 L CB 0.189 42.285 42.059 0.062 0.000 1.360 59 L HN 0.401 nan 8.230 nan 0.000 0.560 60 T N -0.077 114.503 114.554 0.044 0.000 2.607 60 T HA -0.216 4.135 4.350 0.000 0.000 0.267 60 T C 1.235 175.966 174.700 0.052 0.000 1.049 60 T CA 2.074 64.215 62.100 0.068 0.000 1.162 60 T CB -0.105 68.812 68.868 0.082 0.000 0.863 60 T HN 0.322 nan 8.240 nan 0.000 0.424 61 D N 0.572 121.000 120.400 0.048 0.000 2.265 61 D HA -0.064 4.576 4.640 0.000 0.000 0.208 61 D C 2.249 178.561 176.300 0.020 0.000 0.977 61 D CA 0.690 54.717 54.000 0.044 0.000 0.871 61 D CB -0.116 40.714 40.800 0.049 0.000 0.925 61 D HN 0.413 nan 8.370 nan 0.000 0.485 62 E N 0.052 120.248 120.200 -0.005 0.000 2.075 62 E HA -0.017 4.334 4.350 0.000 0.000 0.190 62 E C 2.331 178.855 176.600 -0.126 0.000 0.969 62 E CA 0.266 56.648 56.400 -0.030 0.000 0.815 62 E CB -0.334 29.349 29.700 -0.028 0.000 0.776 62 E HN 0.458 nan 8.360 nan 0.000 0.457 63 I N -0.013 120.402 120.570 -0.258 0.000 2.676 63 I HA -0.130 4.040 4.170 0.000 0.000 0.259 63 I C 2.098 178.175 176.117 -0.068 0.000 1.194 63 I CA 0.770 61.805 61.300 -0.441 0.000 1.473 63 I CB -0.805 36.979 38.000 -0.360 0.000 1.096 63 I HN -0.072 nan 8.210 nan 0.000 0.443 64 V N -1.409 118.494 119.914 -0.019 0.000 3.305 64 V HA 0.041 4.161 4.120 0.000 0.000 0.269 64 V C 2.118 178.194 176.094 -0.029 0.000 1.157 64 V CA 0.985 63.263 62.300 -0.036 0.000 1.157 64 V CB -1.489 30.328 31.823 -0.011 0.000 0.772 64 V HN 0.425 nan 8.190 nan 0.000 0.498 65 K N 0.729 121.140 120.400 0.018 0.000 2.283 65 K HA -0.011 4.309 4.320 0.000 0.000 0.202 65 K C 0.439 177.057 176.600 0.029 0.000 1.048 65 K CA 1.227 57.531 56.287 0.028 0.000 0.948 65 K CB 0.045 32.581 32.500 0.060 0.000 0.742 65 K HN 0.558 nan 8.250 nan 0.000 0.458 66 D N -0.297 120.146 120.400 0.073 0.000 2.492 66 D HA -0.042 4.598 4.640 0.000 0.000 0.229 66 D C 0.406 176.770 176.300 0.106 0.000 1.345 66 D CA -0.131 53.893 54.000 0.040 0.000 0.912 66 D CB 0.836 41.652 40.800 0.026 0.000 1.526 66 D HN -0.106 nan 8.370 nan 0.000 0.505 67 V N 1.374 121.293 119.914 0.008 0.000 3.241 67 V HA 0.049 4.169 4.120 0.000 0.000 0.269 67 V C 1.358 177.520 176.094 0.113 0.000 1.151 67 V CA 1.079 63.425 62.300 0.076 0.000 1.158 67 V CB -0.440 31.310 31.823 -0.123 0.000 0.764 67 V HN 0.268 nan 8.190 nan 0.000 0.508 68 K N -0.491 119.898 120.400 -0.018 0.000 2.374 68 K HA 0.219 4.540 4.320 0.000 0.000 0.196 68 K C 0.836 177.377 176.600 -0.098 0.000 1.023 68 K CA -0.237 55.997 56.287 -0.088 0.000 1.103 68 K CB 0.203 32.564 32.500 -0.233 0.000 0.848 68 K HN 0.453 nan 8.250 nan 0.000 0.528 69 Q N 0.626 120.362 119.800 -0.106 0.000 2.317 69 Q HA 0.149 4.489 4.340 0.000 0.000 0.229 69 Q C -0.340 175.445 176.000 -0.358 0.000 0.984 69 Q CA 0.485 56.104 55.803 -0.307 0.000 0.911 69 Q CB 1.468 29.879 28.738 -0.546 0.000 1.217 69 Q HN -0.076 nan 8.270 nan 0.000 0.501 70 T N 2.470 116.769 114.554 -0.425 0.000 2.772 70 T HA 0.462 4.813 4.350 0.000 0.000 0.288 70 T C -0.877 173.597 174.700 -0.376 0.000 0.994 70 T CA -0.299 61.631 62.100 -0.283 0.000 0.951 70 T CB 0.005 68.771 68.868 -0.170 0.000 0.933 70 T HN 0.200 nan 8.240 nan 0.000 0.447 71 Y N 2.167 122.434 120.300 -0.056 0.000 2.419 71 Y HA 0.721 5.272 4.550 0.001 0.000 0.328 71 Y C -0.092 175.855 175.900 0.079 0.000 1.162 71 Y CA -1.500 56.603 58.100 0.004 0.000 1.174 71 Y CB 0.988 39.487 38.460 0.064 0.000 1.228 71 Y HN 0.375 nan 8.280 nan 0.000 0.473 72 L N 1.960 123.354 121.223 0.285 0.000 2.386 72 L HA 0.913 5.253 4.340 0.000 0.000 0.271 72 L C -0.905 176.241 176.870 0.460 0.000 0.993 72 L CA -0.776 54.277 54.840 0.353 0.000 0.819 72 L CB 1.466 43.674 42.059 0.249 0.000 1.294 72 L HN 0.739 nan 8.230 nan 0.000 0.414 73 A N 4.794 127.913 122.820 0.499 0.000 2.423 73 A HA 1.019 5.340 4.320 0.000 0.000 0.304 73 A C -1.186 176.472 177.584 0.124 0.000 1.104 73 A CA -0.716 51.509 52.037 0.314 0.000 0.757 73 A CB 1.540 20.638 19.000 0.163 0.000 1.313 73 A HN 0.773 nan 8.150 nan 0.000 0.423 74 R N -0.136 120.310 120.500 -0.090 0.000 2.626 74 R HA 0.682 5.022 4.340 0.000 0.000 0.274 74 R C -2.117 173.874 176.300 -0.514 0.000 1.031 74 R CA -0.741 55.211 56.100 -0.247 0.000 0.898 74 R CB 1.566 31.709 30.300 -0.262 0.000 1.222 74 R HN 0.320 nan 8.270 nan 0.000 0.455 75 V N 3.407 123.020 119.914 -0.501 0.000 2.334 75 V HA 0.394 4.515 4.120 0.000 0.000 0.281 75 V C -0.610 175.310 176.094 -0.290 0.000 1.016 75 V CA -0.614 61.299 62.300 -0.644 0.000 0.832 75 V CB 0.712 31.856 31.823 -1.132 0.000 0.999 75 V HN 0.513 nan 8.190 nan 0.000 0.439 76 F N 2.130 121.952 119.950 -0.214 0.000 2.389 76 F HA 0.496 5.024 4.527 0.000 0.000 0.337 76 F C 0.986 176.600 175.800 -0.311 0.000 1.112 76 F CA -0.445 57.400 58.000 -0.259 0.000 1.192 76 F CB 1.233 40.032 39.000 -0.334 0.000 1.185 76 F HN 0.351 nan 8.300 nan 0.000 0.552 77 S N 1.966 117.525 115.700 -0.234 0.000 2.502 77 S HA 0.662 5.132 4.470 0.000 0.000 0.304 77 S C -1.540 172.754 174.600 -0.510 0.000 1.097 77 S CA -0.524 57.522 58.200 -0.257 0.000 1.045 77 S CB 0.765 63.953 63.200 -0.021 0.000 1.019 77 S HN 0.343 nan 8.310 nan 0.000 0.481 78 Y N 2.521 122.824 120.300 0.004 0.000 2.462 78 Y HA 0.496 5.046 4.550 0.000 0.000 0.346 78 Y C -2.191 173.685 175.900 -0.041 0.000 0.976 78 Y CA -2.409 55.698 58.100 0.012 0.000 1.044 78 Y CB 1.013 39.523 38.460 0.083 0.000 1.230 78 Y HN 0.408 nan 8.280 nan 0.000 0.455 92 P HA 0.283 nan 4.420 nan 0.000 0.274 92 P C -0.526 176.743 177.300 -0.051 0.000 1.246 92 P CA -0.471 62.528 63.100 -0.169 0.000 0.795 92 P CB 0.739 32.222 31.700 -0.362 0.000 1.006 93 L N 1.566 122.764 121.223 -0.041 0.000 2.380 93 L HA 0.247 4.587 4.340 0.000 0.000 0.273 93 L C 0.244 177.195 176.870 0.135 0.000 1.138 93 L CA -0.365 54.484 54.840 0.015 0.000 0.832 93 L CB -0.279 41.767 42.059 -0.023 0.000 1.124 93 L HN 0.548 nan 8.230 nan 0.000 0.454 94 Y N 0.889 121.200 120.300 0.019 0.000 2.689 94 Y HA 0.785 5.335 4.550 0.000 0.000 0.333 94 Y C -1.116 174.770 175.900 -0.024 0.000 1.190 94 Y CA -1.537 56.591 58.100 0.046 0.000 1.063 94 Y CB 1.580 40.178 38.460 0.229 0.000 1.294 94 Y HN 0.447 nan 8.280 nan 0.000 0.466 95 E N 1.169 121.357 120.200 -0.020 0.000 2.291 95 E HA 0.387 4.738 4.350 0.000 0.000 0.276 95 E C -1.932 174.674 176.600 0.010 0.000 0.896 95 E CA -0.610 55.729 56.400 -0.101 0.000 0.774 95 E CB 1.128 30.769 29.700 -0.098 0.000 1.227 95 E HN 0.664 nan 8.360 nan 0.000 0.413 96 N N 1.467 120.207 118.700 0.066 0.000 2.503 96 N HA 0.272 5.012 4.740 0.000 0.000 0.267 96 N C -0.408 175.150 175.510 0.081 0.000 1.214 96 N CA -0.088 53.036 53.050 0.123 0.000 0.959 96 N CB 1.274 39.873 38.487 0.188 0.000 1.142 96 N HN 0.607 nan 8.380 nan 0.000 0.455 97 S N 0.440 116.213 115.700 0.122 0.000 2.713 97 S HA 0.655 5.125 4.470 0.000 0.000 0.283 97 S C -2.632 172.160 174.600 0.319 0.000 1.161 97 S CA -1.213 57.077 58.200 0.150 0.000 0.999 97 S CB 1.350 64.598 63.200 0.081 0.000 1.039 97 S HN 0.217 nan 8.310 nan 0.000 0.548 98 P HA 0.274 nan 4.420 nan 0.000 0.274 98 P C -0.597 176.976 177.300 0.454 0.000 1.237 98 P CA -0.440 62.892 63.100 0.386 0.000 0.793 98 P CB 0.254 32.185 31.700 0.385 0.000 0.977 99 E N 0.407 120.755 120.200 0.245 0.000 2.383 99 E HA 0.263 4.613 4.350 0.000 0.000 0.264 99 E C -0.925 175.687 176.600 0.020 0.000 1.050 99 E CA 0.146 56.636 56.400 0.150 0.000 0.896 99 E CB 0.290 30.037 29.700 0.079 0.000 0.982 99 E HN 0.307 nan 8.360 nan 0.000 0.424 100 F N 1.278 121.023 119.950 -0.342 0.000 2.536 100 F HA 0.249 4.776 4.527 0.000 0.000 0.322 100 F C -0.922 174.731 175.800 -0.245 0.000 1.144 100 F CA -0.504 57.143 58.000 -0.588 0.000 0.924 100 F CB 1.754 39.774 39.000 -1.633 0.000 1.181 100 F HN 0.148 nan 8.300 nan 0.000 0.438 101 T N 8.473 122.574 114.554 -0.755 0.000 2.947 101 T HA 0.236 4.586 4.350 0.000 0.000 0.337 101 T C -2.040 172.226 174.700 -0.722 0.000 1.139 101 T CA -1.247 60.568 62.100 -0.477 0.000 0.992 101 T CB 1.300 70.028 68.868 -0.233 0.000 1.043 101 T HN 0.328 nan 8.240 nan 0.000 0.498 102 P HA -0.231 nan 4.420 nan 0.000 0.214 102 P C 1.150 178.506 177.300 0.094 0.000 1.172 102 P CA 1.133 64.108 63.100 -0.208 0.000 0.925 102 P CB 0.013 31.921 31.700 0.346 0.000 0.793 103 Y N -0.169 120.233 120.300 0.170 0.000 2.151 103 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 103 Y C 2.041 178.073 175.900 0.219 0.000 1.166 103 Y CA 1.615 59.880 58.100 0.275 0.000 1.163 103 Y CB -0.849 37.696 38.460 0.141 0.000 0.974 103 Y HN -0.155 nan 8.280 nan 0.000 0.511 104 L N -0.943 120.358 121.223 0.129 0.000 2.446 104 L HA 0.004 4.344 4.340 0.000 0.000 0.219 104 L C 1.450 178.257 176.870 -0.105 0.000 1.116 104 L CA 0.904 55.749 54.840 0.008 0.000 0.844 104 L CB -0.122 41.938 42.059 0.002 0.000 0.970 104 L HN 0.217 nan 8.230 nan 0.000 0.457 105 E N -1.720 118.360 120.200 -0.200 0.000 2.474 105 E HA 0.046 4.396 4.350 0.000 0.000 0.215 105 E C 0.669 177.229 176.600 -0.067 0.000 0.867 105 E CA -0.088 56.209 56.400 -0.172 0.000 1.135 105 E CB 0.596 30.135 29.700 -0.268 0.000 1.147 105 E HN 0.042 nan 8.360 nan 0.000 0.534 106 T N 2.126 116.617 114.554 -0.106 0.000 2.908 106 T HA 0.009 4.359 4.350 0.000 0.000 0.301 106 T C 0.218 174.843 174.700 -0.125 0.000 1.019 106 T CA -0.223 61.838 62.100 -0.065 0.000 1.152 106 T CB 0.093 68.724 68.868 -0.395 0.000 0.966 106 T HN -0.003 nan 8.240 nan 0.000 0.540 107 N N 4.381 123.047 118.700 -0.057 0.000 2.479 107 N HA 0.125 4.865 4.740 0.000 0.000 0.257 107 N C -0.257 175.194 175.510 -0.099 0.000 1.232 107 N CA -0.064 52.947 53.050 -0.066 0.000 0.920 107 N CB 0.576 39.051 38.487 -0.020 0.000 1.105 107 N HN 0.568 nan 8.380 nan 0.000 0.444 108 L N 1.360 122.525 121.223 -0.098 0.000 2.281 108 L HA 0.295 4.636 4.340 0.000 0.000 0.285 108 L C 1.550 178.407 176.870 -0.021 0.000 1.074 108 L CA -0.615 54.179 54.840 -0.077 0.000 0.817 108 L CB 0.706 42.692 42.059 -0.121 0.000 1.168 108 L HN 0.498 nan 8.230 nan 0.000 0.434 109 G N 2.119 110.924 108.800 0.009 0.000 2.699 109 G HA2 0.018 3.979 3.960 0.000 0.000 0.246 109 G HA3 0.018 3.979 3.960 0.000 0.000 0.246 109 G C -0.295 174.633 174.900 0.045 0.000 1.219 109 G CA -0.383 44.732 45.100 0.025 0.000 0.866 109 G HN 0.684 nan 8.290 nan 0.000 0.572 110 Q N 0.447 120.272 119.800 0.041 0.000 2.289 110 Q HA 0.201 4.541 4.340 0.000 0.000 0.273 110 Q C -2.052 173.990 176.000 0.069 0.000 1.029 110 Q CA -1.158 54.677 55.803 0.053 0.000 0.896 110 Q CB 0.667 29.429 28.738 0.039 0.000 1.182 110 Q HN 0.203 nan 8.270 nan 0.000 0.385 111 P HA 0.186 nan 4.420 nan 0.000 0.274 111 P C -1.225 176.104 177.300 0.048 0.000 1.256 111 P CA -0.355 62.800 63.100 0.092 0.000 0.795 111 P CB 0.948 32.734 31.700 0.142 0.000 1.038 112 T N 0.883 115.443 114.554 0.010 0.000 2.937 112 T HA 0.424 4.774 4.350 0.000 0.000 0.297 112 T C 0.032 174.718 174.700 -0.023 0.000 0.991 112 T CA -0.405 61.698 62.100 0.004 0.000 0.990 112 T CB 0.249 69.115 68.868 -0.003 0.000 0.991 112 T HN 0.186 nan 8.240 nan 0.000 0.440 113 I N 3.329 123.901 120.570 0.005 0.000 2.517 113 I HA 0.063 4.233 4.170 0.000 0.000 0.285 113 I C 1.789 177.866 176.117 -0.067 0.000 1.106 113 I CA 0.108 61.404 61.300 -0.007 0.000 1.402 113 I CB 1.030 39.077 38.000 0.078 0.000 1.399 113 I HN 0.749 nan 8.210 nan 0.000 0.535 114 Q N 4.670 124.409 119.800 -0.101 0.000 2.212 114 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 114 Q C 0.188 176.065 176.000 -0.206 0.000 0.950 114 Q CA 0.891 56.618 55.803 -0.127 0.000 0.863 114 Q CB 0.453 29.126 28.738 -0.109 0.000 0.944 114 Q HN 0.900 nan 8.270 nan 0.000 0.465 115 S N -1.714 113.826 115.700 -0.267 0.000 2.690 115 S HA 0.430 4.901 4.470 0.000 0.000 0.264 115 S C -1.662 172.705 174.600 -0.388 0.000 1.040 115 S CA -0.879 57.035 58.200 -0.478 0.000 0.869 115 S CB 0.279 63.292 63.200 -0.310 0.000 1.132 115 S HN 0.287 nan 8.310 nan 0.000 0.474 116 F N -0.718 119.165 119.950 -0.113 0.000 2.722 116 F HA 0.780 5.308 4.527 0.000 0.000 0.336 116 F C -0.823 174.906 175.800 -0.118 0.000 1.216 116 F CA -0.856 57.044 58.000 -0.167 0.000 1.065 116 F CB 1.159 39.992 39.000 -0.277 0.000 1.325 116 F HN 0.909 nan 8.300 nan 0.000 0.524 117 E N 3.146 123.396 120.200 0.083 0.000 2.133 117 E HA 0.309 4.659 4.350 0.000 0.000 0.274 117 E C -1.191 175.419 176.600 0.016 0.000 0.930 117 E CA -0.605 55.822 56.400 0.045 0.000 0.770 117 E CB 1.615 31.313 29.700 -0.003 0.000 1.104 117 E HN 0.846 nan 8.360 nan 0.000 0.403 118 Q N 3.019 122.832 119.800 0.022 0.000 2.235 118 Q HA 0.408 4.748 4.340 0.000 0.000 0.250 118 Q C -1.317 174.674 176.000 -0.015 0.000 0.909 118 Q CA -0.653 55.141 55.803 -0.016 0.000 0.910 118 Q CB 1.413 30.145 28.738 -0.010 0.000 1.223 118 Q HN 0.419 nan 8.270 nan 0.000 0.432 119 V N 4.495 124.392 119.914 -0.028 0.000 2.538 119 V HA 0.431 4.552 4.120 0.000 0.000 0.265 119 V C 0.552 176.633 176.094 -0.022 0.000 0.977 119 V CA 0.192 62.480 62.300 -0.021 0.000 0.852 119 V CB 0.208 32.018 31.823 -0.022 0.000 1.058 119 V HN 1.137 nan 8.190 nan 0.000 0.462 120 G N 3.935 112.726 108.800 -0.016 0.000 2.779 120 G HA2 -0.319 3.642 3.960 0.000 0.000 0.284 120 G HA3 -0.319 3.642 3.960 0.000 0.000 0.284 120 G C 0.868 175.757 174.900 -0.019 0.000 1.326 120 G CA 0.832 45.925 45.100 -0.013 0.000 0.983 120 G HN 0.983 nan 8.290 nan 0.000 0.555 121 T N 1.630 116.170 114.554 -0.023 0.000 3.174 121 T HA 0.541 4.891 4.350 0.000 0.000 0.269 121 T C 0.354 175.022 174.700 -0.053 0.000 1.017 121 T CA 1.007 63.090 62.100 -0.028 0.000 0.899 121 T CB -0.391 68.471 68.868 -0.011 0.000 1.077 121 T HN 0.553 nan 8.240 nan 0.000 0.552 122 K N 0.129 120.490 120.400 -0.065 0.000 2.444 122 K HA 0.763 5.083 4.320 0.000 0.000 0.252 122 K C -1.584 174.947 176.600 -0.115 0.000 0.993 122 K CA -0.955 55.279 56.287 -0.090 0.000 0.847 122 K CB 2.861 35.324 32.500 -0.062 0.000 1.340 122 K HN -0.089 nan 8.250 nan 0.000 0.446 123 V N 1.569 121.388 119.914 -0.159 0.000 2.638 123 V HA 0.253 4.374 4.120 0.000 0.000 0.306 123 V C -1.146 174.841 176.094 -0.179 0.000 1.052 123 V CA -0.954 61.234 62.300 -0.186 0.000 0.885 123 V CB 1.842 33.487 31.823 -0.297 0.000 0.999 123 V HN 0.751 nan 8.190 nan 0.000 0.424 124 N N 3.783 122.410 118.700 -0.122 0.000 2.485 124 N HA 0.421 5.161 4.740 0.000 0.000 0.243 124 N C -1.031 174.424 175.510 -0.092 0.000 0.987 124 N CA -0.194 52.800 53.050 -0.093 0.000 0.940 124 N CB 1.459 39.911 38.487 -0.058 0.000 1.122 124 N HN 0.386 nan 8.380 nan 0.000 0.509 125 V N 3.206 123.052 119.914 -0.114 0.000 2.383 125 V HA 0.388 4.508 4.120 0.000 0.000 0.275 125 V C 0.241 176.336 176.094 0.003 0.000 1.036 125 V CA -0.439 61.808 62.300 -0.087 0.000 0.889 125 V CB 1.164 32.850 31.823 -0.228 0.000 0.985 125 V HN 0.659 nan 8.190 nan 0.000 0.459 126 T N 4.646 119.178 114.554 -0.037 0.000 2.797 126 T HA 0.517 4.867 4.350 0.000 0.000 0.279 126 T C -0.266 174.374 174.700 -0.100 0.000 0.991 126 T CA -0.369 61.681 62.100 -0.084 0.000 0.979 126 T CB 1.633 70.441 68.868 -0.099 0.000 0.943 126 T HN 0.334 nan 8.240 nan 0.000 0.444 127 V N 3.413 123.220 119.914 -0.179 0.000 2.370 127 V HA 0.276 4.396 4.120 0.000 0.000 0.279 127 V C 0.630 176.576 176.094 -0.246 0.000 1.029 127 V CA -0.876 61.260 62.300 -0.274 0.000 0.870 127 V CB 1.246 32.689 31.823 -0.634 0.000 0.984 127 V HN 0.875 nan 8.190 nan 0.000 0.451 128 E N 3.180 123.281 120.200 -0.164 0.000 2.417 128 E HA -0.056 4.295 4.350 0.000 0.000 0.261 128 E C -0.431 176.122 176.600 -0.078 0.000 1.000 128 E CA -0.296 56.046 56.400 -0.097 0.000 0.919 128 E CB 0.506 30.171 29.700 -0.059 0.000 0.955 128 E HN 0.712 nan 8.360 nan 0.000 0.455 129 D N 4.746 125.129 120.400 -0.029 0.000 2.470 129 D HA 0.020 4.660 4.640 0.000 0.000 0.226 129 D C -0.283 176.057 176.300 0.067 0.000 1.196 129 D CA -0.018 54.007 54.000 0.041 0.000 0.979 129 D CB 0.039 40.870 40.800 0.052 0.000 1.059 129 D HN 0.411 nan 8.370 nan 0.000 0.515 130 E N 1.951 122.201 120.200 0.083 0.000 2.436 130 E HA 0.004 4.354 4.350 0.000 0.000 0.262 130 E C 0.361 177.021 176.600 0.101 0.000 1.063 130 E CA -0.329 56.119 56.400 0.079 0.000 0.944 130 E CB 0.654 30.404 29.700 0.083 0.000 0.950 130 E HN 0.460 nan 8.360 nan 0.000 0.444 131 R N 0.979 121.524 120.500 0.074 0.000 2.500 131 R HA 0.387 4.727 4.340 0.000 0.000 0.277 131 R C -0.176 176.170 176.300 0.076 0.000 1.026 131 R CA -0.691 55.461 56.100 0.086 0.000 1.058 131 R CB 1.120 31.460 30.300 0.066 0.000 1.078 131 R HN 0.507 nan 8.270 nan 0.000 0.509 132 T N -1.137 113.495 114.554 0.131 0.000 2.919 132 T HA 0.257 4.607 4.350 0.000 0.000 0.282 132 T C 0.918 175.684 174.700 0.111 0.000 1.020 132 T CA -1.133 61.076 62.100 0.183 0.000 0.994 132 T CB 0.932 70.019 68.868 0.364 0.000 1.180 132 T HN 0.362 nan 8.240 nan 0.000 0.566 133 L N 0.803 122.123 121.223 0.162 0.000 2.599 133 L HA 0.223 4.564 4.340 0.000 0.000 0.230 133 L C 0.622 177.668 176.870 0.292 0.000 1.141 133 L CA 0.484 55.414 54.840 0.151 0.000 0.877 133 L CB -0.737 41.407 42.059 0.141 0.000 1.009 133 L HN 0.541 nan 8.230 nan 0.000 0.447 134 V N 1.795 121.810 119.914 0.168 0.000 2.450 134 V HA 0.012 4.132 4.120 0.000 0.000 0.281 134 V C 0.984 177.146 176.094 0.115 0.000 1.019 134 V CA -0.093 62.220 62.300 0.022 0.000 1.062 134 V CB 0.039 31.734 31.823 -0.214 0.000 0.979 134 V HN 0.302 nan 8.190 nan 0.000 0.477 135 R N 4.575 125.103 120.500 0.047 0.000 2.459 135 R HA 0.720 5.060 4.340 0.000 0.000 0.281 135 R C 0.089 176.335 176.300 -0.091 0.000 1.050 135 R CA -0.690 55.358 56.100 -0.086 0.000 1.055 135 R CB 1.114 31.332 30.300 -0.137 0.000 1.045 135 R HN 0.613 nan 8.270 nan 0.000 0.495 136 R N 2.227 122.655 120.500 -0.119 0.000 2.725 136 R HA 0.032 4.372 4.340 0.000 0.000 0.276 136 R C -1.317 174.928 176.300 -0.091 0.000 1.189 136 R CA -0.495 55.553 56.100 -0.087 0.000 1.083 136 R CB 0.591 30.852 30.300 -0.065 0.000 1.262 136 R HN 0.843 nan 8.270 nan 0.000 0.415 137 N N 2.810 121.462 118.700 -0.080 0.000 2.740 137 N HA -0.252 4.489 4.740 0.000 0.000 0.248 137 N C -0.244 175.212 175.510 -0.091 0.000 1.062 137 N CA 1.487 54.494 53.050 -0.071 0.000 0.704 137 N CB -1.400 37.054 38.487 -0.054 0.000 0.968 137 N HN 0.987 nan 8.380 nan 0.000 0.547 138 N N -2.105 116.521 118.700 -0.123 0.000 2.776 138 N HA -0.267 4.473 4.740 0.000 0.000 0.249 138 N C -1.034 174.351 175.510 -0.208 0.000 1.111 138 N CA 1.161 54.119 53.050 -0.155 0.000 0.711 138 N CB -0.952 37.475 38.487 -0.100 0.000 1.065 138 N HN 0.710 nan 8.380 nan 0.000 0.556 139 T N -3.055 111.348 114.554 -0.252 0.000 2.843 139 T HA 0.597 4.948 4.350 0.000 0.000 0.302 139 T C -0.728 173.785 174.700 -0.312 0.000 1.232 139 T CA -0.769 61.178 62.100 -0.255 0.000 1.009 139 T CB 1.058 69.871 68.868 -0.092 0.000 1.254 139 T HN 0.080 nan 8.240 nan 0.000 0.504 140 F N 1.377 121.330 119.950 0.005 0.000 2.405 140 F HA 0.524 5.051 4.527 0.000 0.000 0.355 140 F C 0.485 176.291 175.800 0.010 0.000 1.121 140 F CA -1.323 56.683 58.000 0.010 0.000 1.112 140 F CB 0.796 39.811 39.000 0.025 0.000 1.126 140 F HN 0.409 nan 8.300 nan 0.000 0.481 141 L N 3.200 124.526 121.223 0.171 0.000 2.439 141 L HA 0.244 4.585 4.340 0.000 0.000 0.269 141 L C 0.840 177.787 176.870 0.127 0.000 1.179 141 L CA -0.412 54.486 54.840 0.097 0.000 0.828 141 L CB 0.673 42.746 42.059 0.024 0.000 1.106 141 L HN 0.725 nan 8.230 nan 0.000 0.467 142 S N 1.802 117.568 115.700 0.111 0.000 2.641 142 S HA 0.132 4.603 4.470 0.000 0.000 0.261 142 S C 0.762 175.460 174.600 0.163 0.000 1.257 142 S CA -0.662 57.618 58.200 0.133 0.000 0.983 142 S CB 0.901 64.170 63.200 0.115 0.000 0.990 142 S HN 0.547 nan 8.310 nan 0.000 0.572 143 L N 0.267 121.620 121.223 0.216 0.000 2.141 143 L HA 0.120 4.460 4.340 0.000 0.000 0.209 143 L C 2.622 179.674 176.870 0.304 0.000 1.094 143 L CA 1.681 56.710 54.840 0.314 0.000 0.763 143 L CB -0.870 41.384 42.059 0.326 0.000 0.908 143 L HN 0.853 nan 8.230 nan 0.000 0.437 144 R N -0.213 120.418 120.500 0.219 0.000 2.073 144 R HA -0.102 4.238 4.340 0.000 0.000 0.229 144 R C 1.885 178.265 176.300 0.134 0.000 1.120 144 R CA 1.575 57.783 56.100 0.180 0.000 0.967 144 R CB -0.641 29.747 30.300 0.147 0.000 0.862 144 R HN 0.355 nan 8.270 nan 0.000 0.436 145 D N -0.378 120.082 120.400 0.099 0.000 2.149 145 D HA -0.138 4.502 4.640 0.000 0.000 0.198 145 D C 1.760 178.077 176.300 0.030 0.000 0.990 145 D CA 1.585 55.618 54.000 0.055 0.000 0.839 145 D CB 0.035 40.859 40.800 0.039 0.000 0.948 145 D HN 0.142 nan 8.370 nan 0.000 0.460 146 V N 0.165 120.085 119.914 0.011 0.000 2.273 146 V HA -0.146 3.974 4.120 0.000 0.000 0.242 146 V C 2.051 178.131 176.094 -0.024 0.000 1.035 146 V CA 1.165 63.406 62.300 -0.100 0.000 1.013 146 V CB -0.539 31.115 31.823 -0.282 0.000 0.652 146 V HN 0.021 nan 8.190 nan 0.000 0.452 147 F N 0.746 120.813 119.950 0.195 0.000 2.615 147 F HA 0.368 4.896 4.527 0.000 0.000 0.297 147 F C 1.937 177.816 175.800 0.132 0.000 1.124 147 F CA 0.566 58.665 58.000 0.165 0.000 1.451 147 F CB -1.071 37.917 39.000 -0.020 0.000 1.103 147 F HN 0.294 nan 8.300 nan 0.000 0.569 148 G N 0.997 109.941 108.800 0.241 0.000 2.672 148 G HA2 -0.439 3.521 3.960 0.000 0.000 0.324 148 G HA3 -0.439 3.521 3.960 0.000 0.000 0.324 148 G C 1.361 176.340 174.900 0.132 0.000 1.286 148 G CA 0.813 46.004 45.100 0.152 0.000 1.004 148 G HN 0.327 nan 8.290 nan 0.000 0.548 149 K N 0.936 121.399 120.400 0.104 0.000 2.360 149 K HA -0.023 4.298 4.320 0.000 0.000 0.201 149 K C 1.711 178.348 176.600 0.062 0.000 1.046 149 K CA 1.132 57.460 56.287 0.069 0.000 0.945 149 K CB -0.103 32.430 32.500 0.055 0.000 0.750 149 K HN 0.425 nan 8.250 nan 0.000 0.464 150 D N 0.722 121.188 120.400 0.111 0.000 2.348 150 D HA -0.060 4.581 4.640 0.000 0.000 0.216 150 D C 0.262 176.518 176.300 -0.073 0.000 0.970 150 D CA 0.505 54.541 54.000 0.059 0.000 0.889 150 D CB 0.075 40.972 40.800 0.162 0.000 0.912 150 D HN 0.055 nan 8.370 nan 0.000 0.524 151 L N 1.309 122.494 121.223 -0.064 0.000 2.309 151 L HA 0.416 4.756 4.340 0.000 0.000 0.282 151 L C -0.458 176.288 176.870 -0.207 0.000 1.036 151 L CA -0.660 54.055 54.840 -0.209 0.000 0.806 151 L CB 1.098 43.052 42.059 -0.174 0.000 1.220 151 L HN -0.061 nan 8.230 nan 0.000 0.429 152 I N 0.878 121.268 120.570 -0.299 0.000 3.074 152 I HA 0.549 4.719 4.170 0.000 0.000 0.310 152 I C -1.803 174.108 176.117 -0.344 0.000 1.153 152 I CA -0.847 60.325 61.300 -0.213 0.000 0.993 152 I CB 2.365 40.324 38.000 -0.069 0.000 1.237 152 I HN 0.515 nan 8.210 nan 0.000 0.443 153 Y N 1.341 121.676 120.300 0.059 0.000 2.376 153 Y HA 0.594 5.144 4.550 0.001 0.000 0.340 153 Y C 0.265 176.428 175.900 0.438 0.000 0.965 153 Y CA -0.570 57.644 58.100 0.190 0.000 1.078 153 Y CB 2.321 40.871 38.460 0.149 0.000 1.193 153 Y HN 0.682 nan 8.280 nan 0.000 0.452 154 T N 1.551 116.404 114.554 0.499 0.000 2.859 154 T HA 0.663 5.013 4.350 0.000 0.000 0.281 154 T C -1.124 173.704 174.700 0.214 0.000 1.005 154 T CA -0.764 61.555 62.100 0.365 0.000 1.025 154 T CB 1.528 70.522 68.868 0.210 0.000 0.977 154 T HN 0.420 nan 8.240 nan 0.000 0.458 155 L N 2.656 123.798 121.223 -0.135 0.000 2.334 155 L HA 0.669 5.009 4.340 0.000 0.000 0.276 155 L C -1.545 175.399 176.870 0.123 0.000 1.014 155 L CA -1.255 53.410 54.840 -0.292 0.000 0.815 155 L CB 1.532 42.933 42.059 -1.097 0.000 1.268 155 L HN 0.840 nan 8.230 nan 0.000 0.428 156 Y N 5.874 126.228 120.300 0.090 0.000 2.426 156 Y HA 0.546 5.097 4.550 0.000 0.000 0.325 156 Y C -1.506 174.496 175.900 0.171 0.000 0.989 156 Y CA -0.734 57.453 58.100 0.146 0.000 1.284 156 Y CB 0.589 39.134 38.460 0.143 0.000 1.104 156 Y HN 0.598 nan 8.280 nan 0.000 0.481 157 Y N 3.489 123.629 120.300 -0.267 0.000 2.570 157 Y HA 0.868 5.419 4.550 0.000 0.000 0.345 157 Y C -1.693 174.013 175.900 -0.322 0.000 1.014 157 Y CA -2.346 55.494 58.100 -0.434 0.000 1.063 157 Y CB 0.868 39.150 38.460 -0.298 0.000 1.272 157 Y HN 0.463 nan 8.280 nan 0.000 0.477 158 W N 0.624 121.716 121.300 -0.347 0.000 3.083 158 W HA 0.644 5.304 4.660 0.000 0.000 0.333 158 W C -1.642 174.605 176.519 -0.453 0.000 1.217 158 W CA -1.950 55.156 57.345 -0.398 0.000 1.170 158 W CB 1.494 30.741 29.460 -0.355 0.000 1.437 158 W HN 0.697 nan 8.180 nan 0.000 0.557 159 K N 2.915 123.139 120.400 -0.292 0.000 2.315 159 K HA 0.236 4.556 4.320 0.000 0.000 0.291 159 K C 0.750 177.221 176.600 -0.215 0.000 1.074 159 K CA -0.017 55.833 56.287 -0.729 0.000 0.936 159 K CB 0.790 32.917 32.500 -0.622 0.000 1.049 159 K HN 0.611 nan 8.250 nan 0.000 0.471 165 K N 1.446 121.741 120.400 -0.174 0.000 2.207 165 K HA 0.677 4.998 4.320 0.000 0.000 0.255 165 K C -0.418 175.975 176.600 -0.345 0.000 0.941 165 K CA -0.757 55.365 56.287 -0.274 0.000 0.825 165 K CB 2.596 34.987 32.500 -0.182 0.000 1.119 165 K HN 0.412 nan 8.250 nan 0.000 0.430 166 K N 0.858 120.915 120.400 -0.573 0.000 2.477 166 K HA 0.451 4.771 4.320 0.000 0.000 0.255 166 K C -1.085 175.180 176.600 -0.559 0.000 0.952 166 K CA -0.864 55.008 56.287 -0.692 0.000 0.826 166 K CB 2.386 34.069 32.500 -1.361 0.000 1.331 166 K HN 0.800 nan 8.250 nan 0.000 0.437 167 T N -1.887 112.556 114.554 -0.185 0.000 2.923 167 T HA 0.814 5.164 4.350 0.000 0.000 0.311 167 T C -1.216 173.617 174.700 0.221 0.000 1.183 167 T CA -0.927 61.230 62.100 0.094 0.000 1.020 167 T CB 1.912 70.843 68.868 0.104 0.000 1.165 167 T HN 0.666 nan 8.240 nan 0.000 0.482 168 A N 1.793 124.719 122.820 0.178 0.000 2.527 168 A HA 0.937 5.258 4.320 0.000 0.000 0.293 168 A C -1.216 176.507 177.584 0.231 0.000 1.117 168 A CA -1.093 51.040 52.037 0.160 0.000 0.723 168 A CB 1.702 20.743 19.000 0.067 0.000 1.313 168 A HN 0.880 nan 8.150 nan 0.000 0.411 169 K N -0.022 120.606 120.400 0.380 0.000 2.498 169 K HA 0.702 5.022 4.320 0.000 0.000 0.254 169 K C -1.408 175.411 176.600 0.366 0.000 0.933 169 K CA -0.517 56.040 56.287 0.450 0.000 0.806 169 K CB 2.447 35.086 32.500 0.231 0.000 1.301 169 K HN 0.686 nan 8.250 nan 0.000 0.432 170 T N 0.276 114.958 114.554 0.214 0.000 2.912 170 T HA 0.193 4.543 4.350 0.000 0.000 0.299 170 T C -0.010 174.666 174.700 -0.039 0.000 1.052 170 T CA -0.773 61.292 62.100 -0.058 0.000 0.996 170 T CB 0.765 69.341 68.868 -0.486 0.000 1.070 170 T HN 0.739 nan 8.240 nan 0.000 0.465 171 N N 2.270 120.951 118.700 -0.031 0.000 2.398 171 N HA 0.056 4.796 4.740 0.000 0.000 0.188 171 N C 0.733 176.236 175.510 -0.013 0.000 1.122 171 N CA 0.047 53.088 53.050 -0.015 0.000 0.866 171 N CB 0.098 38.583 38.487 -0.003 0.000 0.970 171 N HN 0.716 nan 8.380 nan 0.000 0.462 172 T N -1.858 112.670 114.554 -0.043 0.000 2.688 172 T HA 0.358 4.708 4.350 0.000 0.000 0.249 172 T C 0.132 174.824 174.700 -0.014 0.000 0.944 172 T CA -0.559 61.525 62.100 -0.027 0.000 1.058 172 T CB 0.403 69.233 68.868 -0.064 0.000 1.673 172 T HN -0.160 nan 8.240 nan 0.000 0.565 173 N N 0.667 119.323 118.700 -0.073 0.000 2.275 173 N HA 0.356 5.096 4.740 0.000 0.000 0.236 173 N C -0.953 174.380 175.510 -0.296 0.000 1.154 173 N CA -0.246 52.712 53.050 -0.154 0.000 0.866 173 N CB 0.374 38.800 38.487 -0.101 0.000 1.093 173 N HN 0.545 nan 8.380 nan 0.000 0.515 174 E N -0.443 119.528 120.200 -0.381 0.000 2.356 174 E HA 0.366 4.716 4.350 0.000 0.000 0.275 174 E C -1.270 175.017 176.600 -0.521 0.000 0.904 174 E CA -0.662 55.516 56.400 -0.369 0.000 0.757 174 E CB 1.795 31.388 29.700 -0.179 0.000 1.232 174 E HN -0.071 nan 8.360 nan 0.000 0.442 175 F N 1.781 121.675 119.950 -0.094 0.000 2.507 175 F HA 0.338 4.865 4.527 0.000 0.000 0.325 175 F C -0.451 175.262 175.800 -0.145 0.000 1.116 175 F CA -0.895 57.040 58.000 -0.108 0.000 0.930 175 F CB 1.333 40.243 39.000 -0.149 0.000 1.146 175 F HN 0.146 nan 8.300 nan 0.000 0.447 176 L N 6.835 128.094 121.223 0.061 0.000 2.301 176 L HA 0.584 4.924 4.340 0.000 0.000 0.278 176 L C -0.607 176.244 176.870 -0.031 0.000 1.022 176 L CA -0.350 54.480 54.840 -0.016 0.000 0.854 176 L CB 0.316 42.365 42.059 -0.017 0.000 1.226 176 L HN 0.707 nan 8.230 nan 0.000 0.429 177 I N 0.402 120.906 120.570 -0.111 0.000 3.023 177 I HA 0.601 4.771 4.170 0.000 0.000 0.312 177 I C -0.570 175.471 176.117 -0.127 0.000 1.056 177 I CA -0.921 60.297 61.300 -0.135 0.000 1.033 177 I CB 2.308 40.114 38.000 -0.322 0.000 1.233 177 I HN 0.286 nan 8.210 nan 0.000 0.462 178 D N 2.418 122.776 120.400 -0.069 0.000 2.253 178 D HA 0.592 5.232 4.640 0.000 0.000 0.249 178 D C -0.515 175.721 176.300 -0.105 0.000 1.049 178 D CA 0.054 54.022 54.000 -0.054 0.000 0.929 178 D CB 2.476 43.284 40.800 0.013 0.000 1.176 178 D HN 0.573 nan 8.370 nan 0.000 0.437 179 V N -1.698 118.138 119.914 -0.130 0.000 3.048 179 V HA 0.356 4.476 4.120 0.000 0.000 0.303 179 V C -1.117 174.974 176.094 -0.004 0.000 1.214 179 V CA -1.170 60.992 62.300 -0.230 0.000 0.984 179 V CB 2.210 33.646 31.823 -0.644 0.000 1.054 179 V HN 0.193 nan 8.190 nan 0.000 0.430 180 D N 2.873 123.391 120.400 0.196 0.000 2.348 180 D HA 0.217 4.858 4.640 0.000 0.000 0.253 180 D C 0.186 176.571 176.300 0.141 0.000 1.161 180 D CA 0.044 54.146 54.000 0.171 0.000 0.876 180 D CB 1.176 42.094 40.800 0.198 0.000 1.160 180 D HN 0.614 nan 8.370 nan 0.000 0.459 181 K N 1.390 121.836 120.400 0.076 0.000 2.489 181 K HA 0.113 4.433 4.320 0.000 0.000 0.278 181 K C 1.222 177.864 176.600 0.069 0.000 1.000 181 K CA 0.939 57.260 56.287 0.057 0.000 1.012 181 K CB 0.520 33.041 32.500 0.035 0.000 0.903 181 K HN 0.667 nan 8.250 nan 0.000 0.485 182 G N 3.797 112.637 108.800 0.066 0.000 2.640 182 G HA2 -0.234 3.727 3.960 0.000 0.000 0.226 182 G HA3 -0.234 3.727 3.960 0.000 0.000 0.226 182 G C -0.047 174.899 174.900 0.076 0.000 1.222 182 G CA 0.106 45.242 45.100 0.060 0.000 0.729 182 G HN 0.639 nan 8.290 nan 0.000 0.516 183 E N 1.782 122.044 120.200 0.103 0.000 2.408 183 E HA 0.375 4.725 4.350 0.000 0.000 0.259 183 E C 0.114 176.804 176.600 0.151 0.000 1.110 183 E CA 0.012 56.463 56.400 0.085 0.000 0.929 183 E CB 0.323 30.051 29.700 0.047 0.000 0.971 183 E HN 0.518 nan 8.360 nan 0.000 0.438 184 N N 0.463 119.190 118.700 0.045 0.000 2.417 184 N HA 0.334 5.074 4.740 0.000 0.000 0.300 184 N C -1.148 174.329 175.510 -0.055 0.000 1.102 184 N CA -0.341 52.755 53.050 0.078 0.000 0.886 184 N CB 0.708 39.207 38.487 0.020 0.000 1.203 184 N HN 0.248 nan 8.380 nan 0.000 0.496 185 Y N -0.513 119.651 120.300 -0.227 0.000 2.536 185 Y HA 0.576 5.126 4.550 0.000 0.000 0.347 185 Y C -0.286 175.118 175.900 -0.825 0.000 1.000 185 Y CA -0.954 56.834 58.100 -0.519 0.000 1.051 185 Y CB 1.427 39.551 38.460 -0.560 0.000 1.259 185 Y HN 0.367 nan 8.280 nan 0.000 0.468 186 C N 2.535 121.133 119.300 -1.171 0.000 2.507 186 C HA 0.764 5.224 4.460 0.000 0.000 0.319 186 C C -0.978 173.036 174.990 -1.626 0.000 1.208 186 C CA -1.064 57.227 59.018 -1.212 0.000 1.619 186 C CB -0.013 27.032 27.740 -1.158 0.000 2.230 186 C HN 0.613 nan 8.230 nan 0.000 0.492 187 F N 1.095 120.748 119.950 -0.496 0.000 2.588 187 F HA 0.706 5.234 4.527 0.000 0.000 0.314 187 F C 0.266 175.990 175.800 -0.127 0.000 1.069 187 F CA -0.477 57.344 58.000 -0.299 0.000 0.931 187 F CB 1.761 40.645 39.000 -0.193 0.000 1.260 187 F HN 0.465 nan 8.300 nan 0.000 0.465 188 S N 1.461 117.266 115.700 0.176 0.000 2.546 188 S HA 0.808 5.278 4.470 0.000 0.000 0.272 188 S C -1.457 173.261 174.600 0.197 0.000 1.140 188 S CA -0.603 57.714 58.200 0.195 0.000 0.920 188 S CB 1.209 64.557 63.200 0.246 0.000 1.083 188 S HN 0.815 nan 8.310 nan 0.000 0.476 189 V N 2.102 122.118 119.914 0.171 0.000 3.046 189 V HA 0.802 4.922 4.120 0.000 0.000 0.316 189 V C -1.034 175.183 176.094 0.205 0.000 1.104 189 V CA -0.670 61.748 62.300 0.196 0.000 1.006 189 V CB 1.734 33.690 31.823 0.221 0.000 1.058 189 V HN 0.891 nan 8.190 nan 0.000 0.440 190 Q N 0.777 120.737 119.800 0.268 0.000 2.345 190 Q HA 0.756 5.096 4.340 0.000 0.000 0.275 190 Q C -0.828 175.348 176.000 0.293 0.000 1.063 190 Q CA -0.680 55.255 55.803 0.220 0.000 0.819 190 Q CB 2.568 31.380 28.738 0.123 0.000 1.356 190 Q HN 1.257 nan 8.270 nan 0.000 0.418 191 A N 1.654 124.582 122.820 0.181 0.000 2.327 191 A HA 0.734 5.054 4.320 0.000 0.000 0.283 191 A C -0.666 176.816 177.584 -0.169 0.000 1.127 191 A CA -0.276 51.704 52.037 -0.095 0.000 0.810 191 A CB 0.694 19.661 19.000 -0.054 0.000 1.066 191 A HN 0.398 nan 8.150 nan 0.000 0.492 192 V N 3.081 122.821 119.914 -0.290 0.000 2.888 192 V HA 0.372 4.493 4.120 0.000 0.000 0.309 192 V C -0.873 175.046 176.094 -0.293 0.000 1.114 192 V CA -0.450 61.718 62.300 -0.219 0.000 0.940 192 V CB 2.012 33.769 31.823 -0.111 0.000 1.021 192 V HN 0.719 nan 8.190 nan 0.000 0.426 193 I N 4.825 125.219 120.570 -0.292 0.000 2.555 193 I HA 0.288 4.459 4.170 0.000 0.000 0.275 193 I C -1.737 174.267 176.117 -0.188 0.000 1.082 193 I CA -2.032 59.075 61.300 -0.322 0.000 1.167 193 I CB 1.115 38.813 38.000 -0.504 0.000 1.312 193 I HN 0.391 nan 8.210 nan 0.000 0.493 194 P HA -0.251 nan 4.420 nan 0.000 0.219 194 P C 1.874 179.141 177.300 -0.055 0.000 1.161 194 P CA 1.993 65.051 63.100 -0.071 0.000 0.909 194 P CB 0.224 31.897 31.700 -0.046 0.000 0.793 195 S N -1.325 114.346 115.700 -0.048 0.000 2.419 195 S HA -0.158 4.313 4.470 0.000 0.000 0.235 195 S C 1.191 175.772 174.600 -0.031 0.000 1.019 195 S CA 0.643 58.830 58.200 -0.021 0.000 0.982 195 S CB -0.898 62.307 63.200 0.010 0.000 0.789 195 S HN 0.045 nan 8.310 nan 0.000 0.490 196 R N 0.798 121.258 120.500 -0.067 0.000 2.863 196 R HA 0.195 4.535 4.340 0.000 0.000 0.273 196 R C 1.815 178.085 176.300 -0.049 0.000 1.057 196 R CA 0.916 56.975 56.100 -0.070 0.000 1.191 196 R CB 0.176 30.403 30.300 -0.123 0.000 1.104 196 R HN 0.631 nan 8.270 nan 0.000 0.519 197 T N -3.046 111.483 114.554 -0.041 0.000 3.138 197 T HA 0.105 4.455 4.350 0.000 0.000 0.245 197 T C 0.755 175.437 174.700 -0.030 0.000 0.982 197 T CA 0.093 62.176 62.100 -0.028 0.000 1.134 197 T CB -0.034 68.824 68.868 -0.017 0.000 1.032 197 T HN 0.378 nan 8.240 nan 0.000 0.442 198 V N 0.517 120.412 119.914 -0.033 0.000 2.630 198 V HA 0.596 4.716 4.120 0.000 0.000 0.305 198 V C -0.582 175.483 176.094 -0.047 0.000 1.046 198 V CA -1.143 61.141 62.300 -0.027 0.000 0.934 198 V CB 0.898 32.715 31.823 -0.010 0.000 1.003 198 V HN 0.536 nan 8.190 nan 0.000 0.451 199 N N 2.037 120.713 118.700 -0.041 0.000 2.705 199 N HA -0.214 4.527 4.740 0.000 0.000 0.255 199 N C 1.191 176.640 175.510 -0.102 0.000 1.008 199 N CA 1.303 54.317 53.050 -0.060 0.000 0.742 199 N CB -0.751 37.703 38.487 -0.054 0.000 0.906 199 N HN 1.036 nan 8.380 nan 0.000 0.541 200 R N -0.622 119.822 120.500 -0.092 0.000 2.127 200 R HA 0.070 4.410 4.340 0.000 0.000 0.217 200 R C 0.165 176.388 176.300 -0.129 0.000 1.074 200 R CA 0.728 56.757 56.100 -0.118 0.000 0.991 200 R CB 0.242 30.492 30.300 -0.083 0.000 0.895 200 R HN 0.158 nan 8.270 nan 0.000 0.450 201 K N 1.341 121.687 120.400 -0.091 0.000 2.328 201 K HA 0.272 4.592 4.320 0.000 0.000 0.246 201 K C -0.641 175.924 176.600 -0.058 0.000 0.955 201 K CA -0.658 55.585 56.287 -0.074 0.000 0.817 201 K CB 2.252 34.727 32.500 -0.040 0.000 1.208 201 K HN 0.135 nan 8.250 nan 0.000 0.432 202 S N -0.324 115.352 115.700 -0.039 0.000 2.713 202 S HA 0.290 4.760 4.470 0.000 0.000 0.277 202 S C 0.363 174.967 174.600 0.007 0.000 1.168 202 S CA -0.670 57.522 58.200 -0.013 0.000 0.994 202 S CB 0.771 63.981 63.200 0.016 0.000 1.054 202 S HN 0.635 nan 8.310 nan 0.000 0.555 203 T N -0.823 113.740 114.554 0.015 0.000 2.882 203 T HA 0.299 4.650 4.350 0.000 0.000 0.287 203 T C -0.346 174.376 174.700 0.036 0.000 1.014 203 T CA -0.762 61.348 62.100 0.016 0.000 1.049 203 T CB -0.017 68.860 68.868 0.014 0.000 1.001 203 T HN 0.583 nan 8.240 nan 0.000 0.525 204 D N 2.193 122.610 120.400 0.029 0.000 2.455 204 D HA 0.121 4.761 4.640 0.000 0.000 0.241 204 D C 0.943 177.284 176.300 0.069 0.000 1.138 204 D CA 0.278 54.308 54.000 0.050 0.000 0.877 204 D CB 0.881 41.697 40.800 0.026 0.000 1.187 204 D HN 0.773 nan 8.370 nan 0.000 0.451 205 S N 2.428 118.184 115.700 0.092 0.000 2.617 205 S HA 0.328 4.799 4.470 0.000 0.000 0.259 205 S C -2.438 172.218 174.600 0.093 0.000 1.301 205 S CA -1.141 57.112 58.200 0.088 0.000 0.984 205 S CB 0.760 64.016 63.200 0.094 0.000 0.954 205 S HN 0.137 nan 8.310 nan 0.000 0.572 206 P HA 0.233 nan 4.420 nan 0.000 0.270 206 P C -0.941 176.429 177.300 0.118 0.000 1.223 206 P CA -0.499 62.655 63.100 0.091 0.000 0.785 206 P CB 0.339 32.082 31.700 0.073 0.000 0.923 207 V N 3.034 123.027 119.914 0.132 0.000 2.583 207 V HA 0.182 4.303 4.120 0.000 0.000 0.287 207 V C 0.445 176.624 176.094 0.142 0.000 1.051 207 V CA 0.280 62.666 62.300 0.143 0.000 1.010 207 V CB 0.475 32.413 31.823 0.191 0.000 0.988 207 V HN 0.467 nan 8.190 nan 0.000 0.478 208 E N 2.557 122.857 120.200 0.166 0.000 2.248 208 E HA 0.508 4.858 4.350 0.000 0.000 0.267 208 E C -1.348 175.380 176.600 0.214 0.000 0.877 208 E CA -0.366 56.197 56.400 0.271 0.000 0.759 208 E CB 2.041 32.011 29.700 0.451 0.000 1.182 208 E HN 0.710 nan 8.360 nan 0.000 0.418 209 C N 3.187 122.605 119.300 0.196 0.000 2.507 209 C HA 0.609 5.069 4.460 0.000 0.000 0.319 209 C C 0.799 175.830 174.990 0.068 0.000 1.208 209 C CA -0.994 58.036 59.018 0.021 0.000 1.619 209 C CB 0.094 27.844 27.740 0.016 0.000 2.230 209 C HN 0.809 nan 8.230 nan 0.000 0.492 210 M N 0.000 119.497 119.600 -0.172 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.243 55.300 -0.096 0.000 0.988 210 M CB 0.000 32.438 32.600 -0.270 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411