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 1t4k_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGPG LVAPSQSLSI TcTVSGFSLS DYGVSWIRQP PGKGLEWLGV DATA SEQUENCE IWGDGSTYYA SALKFRLTIS KDSSKSQVFL NMQTDDSAMY YcAKHTYGGG DATA SEQUENCE DSWGQGTSVT VSSASTTPPS VFPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.668 176.600 0.113 0.000 1.382 1 E CA 0.000 56.444 56.400 0.073 0.000 0.976 1 E CB 0.000 29.729 29.700 0.047 0.000 0.812 2 V N 2.736 122.712 119.914 0.103 0.000 2.740 2 V HA 0.402 4.523 4.120 0.000 0.000 0.303 2 V C 0.645 176.819 176.094 0.134 0.000 1.054 2 V CA 0.223 62.614 62.300 0.152 0.000 1.106 2 V CB 0.300 32.106 31.823 -0.028 0.000 0.957 2 V HN 0.715 nan 8.190 nan 0.000 0.486 3 M N 5.305 125.029 119.600 0.206 0.000 2.296 3 M HA 0.439 4.919 4.480 0.000 0.000 0.268 3 M C -2.179 174.201 176.300 0.134 0.000 1.048 3 M CA -0.385 54.989 55.300 0.122 0.000 0.966 3 M CB 2.023 34.669 32.600 0.076 0.000 1.912 3 M HN 0.436 nan 8.290 nan 0.000 0.484 4 L N 4.658 125.934 121.223 0.089 0.000 2.376 4 L HA 0.724 5.064 4.340 0.000 0.000 0.275 4 L C -0.919 175.963 176.870 0.019 0.000 0.987 4 L CA -0.581 54.288 54.840 0.048 0.000 0.828 4 L CB 2.053 44.125 42.059 0.021 0.000 1.249 4 L HN 0.349 nan 8.230 nan 0.000 0.409 5 V N 3.050 122.964 119.914 0.001 0.000 2.443 5 V HA 0.411 4.531 4.120 0.000 0.000 0.293 5 V C -0.380 175.720 176.094 0.011 0.000 1.021 5 V CA -0.758 61.548 62.300 0.010 0.000 0.848 5 V CB 1.731 33.561 31.823 0.012 0.000 0.998 5 V HN 0.726 nan 8.190 nan 0.000 0.424 6 E N 2.862 123.081 120.200 0.031 0.000 2.249 6 E HA 0.514 4.864 4.350 0.000 0.000 0.280 6 E C -0.550 176.092 176.600 0.070 0.000 1.016 6 E CA -0.449 56.002 56.400 0.084 0.000 0.830 6 E CB 2.091 31.882 29.700 0.151 0.000 1.081 6 E HN 0.399 nan 8.360 nan 0.000 0.395 7 S N 1.496 117.243 115.700 0.079 0.000 2.605 7 S HA 0.704 5.174 4.470 0.000 0.000 0.308 7 S C -0.507 174.111 174.600 0.031 0.000 1.113 7 S CA -0.140 58.086 58.200 0.042 0.000 1.049 7 S CB 0.865 64.086 63.200 0.036 0.000 1.001 7 S HN 0.725 nan 8.310 nan 0.000 0.480 8 G N 3.535 112.331 108.800 -0.007 0.000 2.766 8 G HA2 0.614 4.574 3.960 0.000 0.000 0.288 8 G HA3 0.614 4.574 3.960 0.000 0.000 0.288 8 G C -1.801 173.064 174.900 -0.059 0.000 1.408 8 G CA -1.001 44.070 45.100 -0.048 0.000 0.852 8 G HN 0.518 nan 8.290 nan 0.000 0.487 9 P HA 0.037 nan 4.420 nan 0.000 0.215 9 P C 1.496 178.751 177.300 -0.075 0.000 1.157 9 P CA 2.344 65.400 63.100 -0.073 0.000 0.863 9 P CB 0.182 31.834 31.700 -0.079 0.000 0.787 10 G N -0.048 108.703 108.800 -0.080 0.000 2.659 10 G HA2 -0.207 3.753 3.960 0.000 0.000 0.212 10 G HA3 -0.207 3.753 3.960 0.000 0.000 0.212 10 G C -0.337 174.520 174.900 -0.073 0.000 1.226 10 G CA 0.083 45.136 45.100 -0.078 0.000 0.739 10 G HN 0.608 nan 8.290 nan 0.000 0.528 11 L N 0.664 121.852 121.223 -0.057 0.000 2.409 11 L HA 0.901 5.241 4.340 0.000 0.000 0.272 11 L C -0.692 176.174 176.870 -0.006 0.000 0.980 11 L CA -0.912 53.916 54.840 -0.019 0.000 0.826 11 L CB 2.157 44.222 42.059 0.009 0.000 1.268 11 L HN 0.884 nan 8.230 nan 0.000 0.407 12 V N 4.820 124.738 119.914 0.006 0.000 2.760 12 V HA 0.919 5.039 4.120 0.000 0.000 0.309 12 V C -0.226 175.882 176.094 0.023 0.000 1.077 12 V CA -0.007 62.291 62.300 -0.003 0.000 0.910 12 V CB 2.015 33.814 31.823 -0.040 0.000 1.008 12 V HN 1.114 nan 8.190 nan 0.000 0.424 13 A N 7.496 130.328 122.820 0.020 0.000 2.371 13 A HA 0.792 5.112 4.320 0.000 0.000 0.257 13 A C -2.577 175.015 177.584 0.014 0.000 1.089 13 A CA -1.385 50.668 52.037 0.027 0.000 0.794 13 A CB 0.121 19.133 19.000 0.020 0.000 1.029 13 A HN 0.741 nan 8.150 nan 0.000 0.488 14 P HA 0.089 nan 4.420 nan 0.000 0.267 14 P C -0.010 177.291 177.300 0.002 0.000 1.201 14 P CA 0.731 63.839 63.100 0.013 0.000 0.775 14 P CB 0.324 32.034 31.700 0.017 0.000 0.854 15 S N 0.470 116.169 115.700 -0.003 0.000 3.527 15 S HA -0.176 4.294 4.470 0.000 0.000 0.409 15 S C -0.317 174.275 174.600 -0.014 0.000 0.900 15 S CA 0.754 58.948 58.200 -0.008 0.000 1.320 15 S CB -1.514 61.682 63.200 -0.005 0.000 0.915 15 S HN 0.557 nan 8.310 nan 0.000 0.575 16 Q N -0.518 119.269 119.800 -0.021 0.000 2.687 16 Q HA 0.465 4.806 4.340 0.000 0.000 0.295 16 Q C -0.708 175.267 176.000 -0.042 0.000 0.920 16 Q CA -0.759 55.027 55.803 -0.028 0.000 0.766 16 Q CB 2.063 30.787 28.738 -0.024 0.000 1.467 16 Q HN 0.536 nan 8.270 nan 0.000 0.415 17 S N 0.309 115.977 115.700 -0.052 0.000 2.646 17 S HA 0.757 5.227 4.470 0.000 0.000 0.276 17 S C -0.676 173.871 174.600 -0.088 0.000 1.222 17 S CA -0.737 57.420 58.200 -0.070 0.000 1.014 17 S CB 1.287 64.444 63.200 -0.072 0.000 0.991 17 S HN 0.468 nan 8.310 nan 0.000 0.533 18 L N 1.234 122.386 121.223 -0.118 0.000 2.381 18 L HA 0.749 5.089 4.340 0.000 0.000 0.274 18 L C -0.650 176.111 176.870 -0.183 0.000 0.988 18 L CA -0.047 54.697 54.840 -0.160 0.000 0.824 18 L CB 2.021 43.955 42.059 -0.209 0.000 1.263 18 L HN 0.823 nan 8.230 nan 0.000 0.410 19 S N 5.712 121.313 115.700 -0.164 0.000 2.647 19 S HA 0.765 5.235 4.470 0.000 0.000 0.300 19 S C -0.921 173.597 174.600 -0.135 0.000 1.129 19 S CA -0.506 57.608 58.200 -0.144 0.000 1.029 19 S CB 0.600 63.748 63.200 -0.087 0.000 1.007 19 S HN 0.547 nan 8.310 nan 0.000 0.484 20 I N 3.600 124.062 120.570 -0.181 0.000 2.509 20 I HA 0.382 4.552 4.170 0.000 0.000 0.293 20 I C -0.198 175.947 176.117 0.047 0.000 1.020 20 I CA -0.570 60.659 61.300 -0.118 0.000 1.088 20 I CB 2.505 40.350 38.000 -0.258 0.000 1.267 20 I HN 0.434 nan 8.210 nan 0.000 0.430 21 T N 4.141 118.786 114.554 0.152 0.000 2.794 21 T HA 0.239 4.589 4.350 0.000 0.000 0.280 21 T C -0.810 173.997 174.700 0.178 0.000 0.987 21 T CA -0.368 61.832 62.100 0.166 0.000 0.993 21 T CB 1.286 70.239 68.868 0.142 0.000 0.939 21 T HN 0.634 nan 8.240 nan 0.000 0.449 22 c N 4.778 123.449 118.600 0.118 0.000 2.291 22 c HA 0.566 5.136 4.570 0.000 0.000 0.322 22 c C 0.400 174.425 174.090 -0.109 0.000 1.205 22 c CA -0.418 55.911 56.329 0.000 0.000 1.495 22 c CB -1.373 41.038 42.510 -0.166 0.000 2.127 22 c HN 0.935 nan 8.230 nan 0.000 0.452 23 T N 5.853 120.360 114.554 -0.079 0.000 2.771 23 T HA 0.483 4.833 4.350 0.000 0.000 0.291 23 T C 0.185 174.825 174.700 -0.099 0.000 0.954 23 T CA -0.294 61.747 62.100 -0.098 0.000 1.045 23 T CB 0.917 69.751 68.868 -0.056 0.000 0.917 23 T HN 0.907 nan 8.240 nan 0.000 0.484 24 V N 0.750 120.563 119.914 -0.168 0.000 2.881 24 V HA 0.988 5.108 4.120 0.000 0.000 0.316 24 V C -0.336 175.594 176.094 -0.273 0.000 1.070 24 V CA -0.997 61.171 62.300 -0.221 0.000 0.976 24 V CB 1.926 33.462 31.823 -0.478 0.000 1.038 24 V HN 0.974 nan 8.190 nan 0.000 0.446 25 S N 0.351 115.940 115.700 -0.186 0.000 2.541 25 S HA 0.837 5.308 4.470 0.000 0.000 0.271 25 S C 0.463 175.081 174.600 0.030 0.000 1.133 25 S CA -0.068 58.063 58.200 -0.114 0.000 0.876 25 S CB 1.222 64.405 63.200 -0.029 0.000 1.105 25 S HN 2.668 nan 8.310 nan 0.000 0.470 26 G N 0.510 109.331 108.800 0.036 0.000 2.157 26 G HA2 -0.053 3.907 3.960 0.000 0.000 0.239 26 G HA3 -0.053 3.907 3.960 0.000 0.000 0.239 26 G C -0.257 174.842 174.900 0.332 0.000 0.982 26 G CA 0.425 45.631 45.100 0.176 0.000 0.650 26 G HN 1.992 nan 8.290 nan 0.000 0.527 27 F N -1.482 118.509 119.950 0.068 0.000 2.770 27 F HA 0.796 5.323 4.527 0.000 0.000 0.313 27 F C -0.541 175.325 175.800 0.109 0.000 1.154 27 F CA -1.093 56.981 58.000 0.123 0.000 0.923 27 F CB 0.922 40.043 39.000 0.202 0.000 1.301 27 F HN 0.387 nan 8.300 nan 0.000 0.449 28 S N 1.404 117.250 115.700 0.244 0.000 2.480 28 S HA 0.499 4.969 4.470 0.000 0.000 0.286 28 S C 0.603 175.336 174.600 0.222 0.000 1.180 28 S CA -0.755 57.507 58.200 0.104 0.000 1.075 28 S CB 0.740 63.994 63.200 0.090 0.000 0.996 28 S HN 0.777 nan 8.310 nan 0.000 0.487 29 L N 4.158 125.436 121.223 0.090 0.000 2.456 29 L HA -0.015 4.325 4.340 0.000 0.000 0.224 29 L C 2.335 179.316 176.870 0.185 0.000 1.148 29 L CA 0.843 55.787 54.840 0.174 0.000 0.825 29 L CB -0.439 41.660 42.059 0.066 0.000 0.937 29 L HN 0.798 nan 8.230 nan 0.000 0.450 30 S N -2.441 113.336 115.700 0.130 0.000 2.501 30 S HA -0.029 4.441 4.470 0.000 0.000 0.220 30 S C 1.272 175.921 174.600 0.081 0.000 0.997 30 S CA 0.241 58.503 58.200 0.103 0.000 0.919 30 S CB 0.022 63.260 63.200 0.064 0.000 0.778 30 S HN 0.373 nan 8.310 nan 0.000 0.523 31 D N -0.457 119.982 120.400 0.065 0.000 2.338 31 D HA 0.213 4.853 4.640 0.000 0.000 0.208 31 D C -0.497 175.697 176.300 -0.178 0.000 0.997 31 D CA 0.635 54.575 54.000 -0.100 0.000 0.880 31 D CB 0.254 40.933 40.800 -0.202 0.000 0.980 31 D HN 0.365 nan 8.370 nan 0.000 0.509 32 Y N 0.225 120.662 120.300 0.229 0.000 2.562 32 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 32 Y C 0.940 177.043 175.900 0.339 0.000 1.025 32 Y CA -1.108 57.141 58.100 0.248 0.000 1.082 32 Y CB 1.744 40.295 38.460 0.152 0.000 1.264 32 Y HN -0.271 nan 8.280 nan 0.000 0.478 33 G N 0.269 109.465 108.800 0.660 0.000 2.437 33 G HA2 0.562 4.522 3.960 0.000 0.000 0.319 33 G HA3 0.562 4.522 3.960 0.000 0.000 0.319 33 G C -1.703 173.279 174.900 0.136 0.000 1.158 33 G CA -0.616 44.764 45.100 0.466 0.000 0.899 33 G HN 0.407 nan 8.290 nan 0.000 0.502 34 V N 0.958 120.836 119.914 -0.060 0.000 2.482 34 V HA 0.456 4.576 4.120 0.000 0.000 0.295 34 V C -0.110 175.829 176.094 -0.259 0.000 1.026 34 V CA -0.731 61.483 62.300 -0.143 0.000 0.856 34 V CB 1.380 33.143 31.823 -0.101 0.000 1.001 34 V HN 0.821 nan 8.190 nan 0.000 0.424 35 S N 2.894 118.405 115.700 -0.315 0.000 2.722 35 S HA 0.719 5.189 4.470 0.000 0.000 0.292 35 S C -1.274 173.049 174.600 -0.462 0.000 1.135 35 S CA -0.633 57.408 58.200 -0.265 0.000 1.003 35 S CB 1.530 64.704 63.200 -0.042 0.000 1.067 35 S HN 0.638 nan 8.310 nan 0.000 0.546 36 W N 0.877 121.963 121.300 -0.356 0.000 2.683 36 W HA 0.667 5.327 4.660 0.000 0.000 0.329 36 W C -1.171 175.138 176.519 -0.350 0.000 1.037 36 W CA -0.383 56.790 57.345 -0.287 0.000 1.232 36 W CB 0.889 30.241 29.460 -0.179 0.000 1.390 36 W HN 0.350 nan 8.180 nan 0.000 0.465 37 I N 3.705 124.260 120.570 -0.025 0.000 2.608 37 I HA 0.591 4.761 4.170 0.000 0.000 0.295 37 I C -0.065 176.117 176.117 0.108 0.000 1.049 37 I CA -1.172 60.120 61.300 -0.012 0.000 1.063 37 I CB 1.837 39.758 38.000 -0.131 0.000 1.248 37 I HN 0.406 nan 8.210 nan 0.000 0.424 38 R N 3.558 124.060 120.500 0.004 0.000 2.912 38 R HA 0.815 5.155 4.340 0.000 0.000 0.262 38 R C -1.252 175.057 176.300 0.016 0.000 1.057 38 R CA -0.953 55.038 56.100 -0.181 0.000 0.981 38 R CB 1.924 31.781 30.300 -0.739 0.000 1.201 38 R HN 0.651 nan 8.270 nan 0.000 0.484 39 Q N 1.506 121.312 119.800 0.010 0.000 2.526 39 Q HA 0.358 4.699 4.340 0.000 0.000 0.238 39 Q C -2.679 173.349 176.000 0.047 0.000 0.866 39 Q CA -1.944 53.917 55.803 0.096 0.000 0.801 39 Q CB 2.409 31.295 28.738 0.247 0.000 1.380 39 Q HN 0.461 nan 8.270 nan 0.000 0.446 40 P HA 0.021 nan 4.420 nan 0.000 0.269 40 P C -2.574 174.760 177.300 0.056 0.000 1.211 40 P CA -0.595 62.529 63.100 0.041 0.000 0.781 40 P CB -0.006 31.720 31.700 0.042 0.000 0.877 41 P HA -0.059 nan 4.420 nan 0.000 0.258 41 P C 0.605 177.941 177.300 0.060 0.000 1.187 41 P CA 1.089 64.226 63.100 0.060 0.000 0.767 41 P CB -0.227 31.515 31.700 0.069 0.000 0.770 42 G N 2.203 111.038 108.800 0.057 0.000 2.246 42 G HA2 -0.211 3.749 3.960 0.000 0.000 0.273 42 G HA3 -0.211 3.749 3.960 0.000 0.000 0.273 42 G C 0.013 174.942 174.900 0.048 0.000 1.055 42 G CA 0.052 45.183 45.100 0.051 0.000 0.851 42 G HN 0.578 nan 8.290 nan 0.000 0.500 43 K N -1.080 119.351 120.400 0.051 0.000 2.283 43 K HA 0.759 5.079 4.320 0.000 0.000 0.257 43 K C 0.747 177.376 176.600 0.048 0.000 1.066 43 K CA -0.165 56.150 56.287 0.046 0.000 0.891 43 K CB 0.827 33.354 32.500 0.046 0.000 1.438 43 K HN 0.442 nan 8.250 nan 0.000 0.464 44 G N 0.278 109.105 108.800 0.045 0.000 2.547 44 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 44 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 44 G C -0.236 174.703 174.900 0.065 0.000 1.211 44 G CA -0.704 44.423 45.100 0.045 0.000 0.950 44 G HN 0.286 nan 8.290 nan 0.000 0.504 45 L N -0.123 121.145 121.223 0.075 0.000 2.426 45 L HA 0.368 4.708 4.340 0.000 0.000 0.271 45 L C 0.461 177.406 176.870 0.125 0.000 1.169 45 L CA -0.021 54.890 54.840 0.119 0.000 0.836 45 L CB 0.921 43.068 42.059 0.147 0.000 1.112 45 L HN 0.565 nan 8.230 nan 0.000 0.465 46 E N 2.281 122.559 120.200 0.130 0.000 2.244 46 E HA 0.136 4.486 4.350 0.000 0.000 0.260 46 E C -1.541 175.163 176.600 0.172 0.000 0.884 46 E CA -0.787 55.695 56.400 0.137 0.000 0.777 46 E CB 1.162 30.908 29.700 0.077 0.000 1.197 46 E HN 0.490 nan 8.360 nan 0.000 0.416 47 W N 6.684 128.012 121.300 0.045 0.000 2.253 47 W HA 0.175 4.835 4.660 0.000 0.000 0.322 47 W C -0.326 176.229 176.519 0.060 0.000 1.342 47 W CA -0.027 57.343 57.345 0.040 0.000 1.218 47 W CB 0.581 30.062 29.460 0.034 0.000 1.205 47 W HN 0.690 nan 8.180 nan 0.000 0.551 48 L N 5.070 125.938 121.223 -0.591 0.000 2.269 48 L HA 0.511 4.851 4.340 0.000 0.000 0.200 48 L C 1.337 177.647 176.870 -0.933 0.000 1.069 48 L CA 0.669 55.207 54.840 -0.503 0.000 0.804 48 L CB -0.679 41.259 42.059 -0.203 0.000 0.987 48 L HN 0.624 nan 8.230 nan 0.000 0.468 49 G N -1.119 106.854 108.800 -1.378 0.000 2.430 49 G HA2 0.502 4.463 3.960 0.000 0.000 0.300 49 G HA3 0.502 4.463 3.960 0.000 0.000 0.300 49 G C -2.050 172.491 174.900 -0.598 0.000 1.330 49 G CA -0.389 44.029 45.100 -1.136 0.000 0.813 49 G HN -0.245 nan 8.290 nan 0.000 0.487 50 V N -0.094 119.666 119.914 -0.257 0.000 3.048 50 V HA 0.630 4.750 4.120 0.000 0.000 0.303 50 V C -1.332 174.587 176.094 -0.292 0.000 1.214 50 V CA -0.589 61.579 62.300 -0.221 0.000 0.984 50 V CB 2.037 33.683 31.823 -0.295 0.000 1.054 50 V HN 0.997 nan 8.190 nan 0.000 0.430 51 I N 2.615 123.035 120.570 -0.251 0.000 2.382 51 I HA 0.541 4.711 4.170 0.000 0.000 0.285 51 I C -0.523 175.544 176.117 -0.083 0.000 1.007 51 I CA -0.151 61.084 61.300 -0.108 0.000 1.142 51 I CB 0.807 38.829 38.000 0.036 0.000 1.289 51 I HN 0.651 nan 8.210 nan 0.000 0.453 52 W N 5.028 126.420 121.300 0.154 0.000 2.030 52 W HA 0.438 5.098 4.660 0.000 0.000 0.371 52 W C 1.626 178.219 176.519 0.123 0.000 1.456 52 W CA -0.289 57.148 57.345 0.154 0.000 1.570 52 W CB 0.720 30.288 29.460 0.181 0.000 1.249 52 W HN 0.664 nan 8.180 nan 0.000 0.677 53 G N 0.368 109.477 108.800 0.516 0.000 2.433 53 G HA2 -0.344 3.616 3.960 0.000 0.000 0.216 53 G HA3 -0.344 3.616 3.960 0.000 0.000 0.216 53 G C 0.914 175.933 174.900 0.198 0.000 1.186 53 G CA 1.542 46.805 45.100 0.272 0.000 0.779 53 G HN 0.650 nan 8.290 nan 0.000 0.543 54 D N -0.490 120.019 120.400 0.181 0.000 2.354 54 D HA 0.196 4.836 4.640 0.000 0.000 0.216 54 D C 1.796 178.182 176.300 0.144 0.000 0.970 54 D CA 1.354 55.431 54.000 0.128 0.000 0.905 54 D CB -0.457 40.403 40.800 0.100 0.000 0.903 54 D HN 0.670 nan 8.370 nan 0.000 0.508 55 G N -0.450 108.468 108.800 0.196 0.000 2.213 55 G HA2 -0.272 3.688 3.960 0.000 0.000 0.226 55 G HA3 -0.272 3.688 3.960 0.000 0.000 0.226 55 G C 0.419 175.407 174.900 0.146 0.000 0.992 55 G CA 0.140 45.334 45.100 0.157 0.000 0.632 55 G HN 0.853 nan 8.290 nan 0.000 0.511 56 S N 0.722 116.541 115.700 0.198 0.000 2.560 56 S HA 0.534 5.004 4.470 0.000 0.000 0.284 56 S C 0.311 174.933 174.600 0.038 0.000 1.327 56 S CA 0.912 59.183 58.200 0.119 0.000 1.055 56 S CB 1.473 64.803 63.200 0.217 0.000 0.868 56 S HN 1.737 nan 8.310 nan 0.000 0.506 57 T N 0.376 114.781 114.554 -0.247 0.000 2.863 57 T HA 0.666 5.017 4.350 0.000 0.000 0.285 57 T C -1.322 172.920 174.700 -0.765 0.000 1.009 57 T CA -0.698 61.160 62.100 -0.402 0.000 0.989 57 T CB 0.601 69.263 68.868 -0.343 0.000 1.004 57 T HN 0.648 nan 8.240 nan 0.000 0.455 58 Y N 0.826 120.857 120.300 -0.447 0.000 2.457 58 Y HA 0.619 5.169 4.550 0.000 0.000 0.343 58 Y C -0.983 174.686 175.900 -0.385 0.000 0.994 58 Y CA -1.156 56.807 58.100 -0.229 0.000 1.031 58 Y CB 1.929 40.471 38.460 0.138 0.000 1.246 58 Y HN 0.705 nan 8.280 nan 0.000 0.449 59 Y N 0.381 120.843 120.300 0.270 0.000 2.570 59 Y HA 0.755 5.305 4.550 0.000 0.000 0.345 59 Y C 0.034 176.057 175.900 0.204 0.000 1.014 59 Y CA -1.821 56.317 58.100 0.064 0.000 1.063 59 Y CB 1.421 39.866 38.460 -0.025 0.000 1.272 59 Y HN 0.676 nan 8.280 nan 0.000 0.477 60 A N 0.661 123.632 122.820 0.252 0.000 2.450 60 A HA 0.272 4.592 4.320 0.000 0.000 0.255 60 A C 0.975 178.659 177.584 0.166 0.000 1.096 60 A CA 0.003 52.226 52.037 0.311 0.000 0.778 60 A CB -0.022 19.106 19.000 0.213 0.000 1.031 60 A HN 0.900 nan 8.150 nan 0.000 0.494 61 S N 2.316 118.106 115.700 0.150 0.000 2.402 61 S HA -0.211 4.259 4.470 0.000 0.000 0.233 61 S C 2.292 176.887 174.600 -0.007 0.000 1.030 61 S CA 1.588 59.817 58.200 0.048 0.000 1.003 61 S CB -0.403 62.830 63.200 0.055 0.000 0.813 61 S HN 1.042 nan 8.310 nan 0.000 0.477 62 A N 1.684 124.521 122.820 0.027 0.000 1.859 62 A HA -0.093 4.227 4.320 0.000 0.000 0.217 62 A C 1.197 178.761 177.584 -0.034 0.000 1.198 62 A CA 1.417 53.458 52.037 0.007 0.000 0.629 62 A CB -0.757 18.263 19.000 0.033 0.000 0.830 62 A HN 0.503 nan 8.150 nan 0.000 0.446 63 L N -0.062 121.136 121.223 -0.042 0.000 2.657 63 L HA 0.299 4.639 4.340 0.000 0.000 0.239 63 L C 0.992 177.761 176.870 -0.169 0.000 1.215 63 L CA -0.333 54.457 54.840 -0.082 0.000 1.161 63 L CB -0.432 41.593 42.059 -0.058 0.000 1.436 63 L HN 0.429 nan 8.230 nan 0.000 0.414 64 K N 0.506 120.748 120.400 -0.263 0.000 1.981 64 K HA -0.212 4.108 4.320 0.000 0.000 0.228 64 K C 0.498 176.710 176.600 -0.647 0.000 1.050 64 K CA 2.001 57.952 56.287 -0.561 0.000 1.001 64 K CB -0.662 31.307 32.500 -0.885 0.000 0.738 64 K HN 0.322 nan 8.250 nan 0.000 0.447 65 F N 0.745 120.638 119.950 -0.095 0.000 2.641 65 F HA 0.335 4.862 4.527 0.000 0.000 0.302 65 F C 1.694 177.403 175.800 -0.152 0.000 1.098 65 F CA -0.443 57.475 58.000 -0.136 0.000 1.318 65 F CB 0.256 39.206 39.000 -0.082 0.000 1.035 65 F HN -0.019 nan 8.300 nan 0.000 0.551 66 R N -0.048 120.413 120.500 -0.065 0.000 2.254 66 R HA 0.274 4.614 4.340 0.000 0.000 0.195 66 R C 0.047 176.266 176.300 -0.134 0.000 0.957 66 R CA 0.201 56.260 56.100 -0.069 0.000 1.024 66 R CB 0.563 30.831 30.300 -0.053 0.000 0.952 66 R HN 0.231 nan 8.270 nan 0.000 0.484 67 L N -0.045 121.038 121.223 -0.233 0.000 2.381 67 L HA 0.452 4.792 4.340 0.000 0.000 0.268 67 L C -1.042 175.543 176.870 -0.475 0.000 0.997 67 L CA -0.417 54.258 54.840 -0.274 0.000 0.818 67 L CB 2.509 44.447 42.059 -0.202 0.000 1.310 67 L HN -0.214 nan 8.230 nan 0.000 0.416 68 T N 4.724 119.116 114.554 -0.270 0.000 2.933 68 T HA 0.642 4.992 4.350 0.000 0.000 0.305 68 T C -1.158 173.591 174.700 0.081 0.000 1.092 68 T CA -0.391 61.624 62.100 -0.141 0.000 1.008 68 T CB 0.976 69.784 68.868 -0.099 0.000 1.102 68 T HN 0.439 nan 8.240 nan 0.000 0.469 69 I N 3.903 124.661 120.570 0.313 0.000 2.509 69 I HA 0.621 4.791 4.170 0.000 0.000 0.293 69 I C 0.028 176.268 176.117 0.206 0.000 1.020 69 I CA -0.717 60.703 61.300 0.199 0.000 1.088 69 I CB 2.250 40.366 38.000 0.193 0.000 1.267 69 I HN 0.816 nan 8.210 nan 0.000 0.430 70 S N 5.088 120.936 115.700 0.246 0.000 2.685 70 S HA 0.836 5.307 4.470 0.000 0.000 0.282 70 S C -1.142 173.691 174.600 0.389 0.000 1.159 70 S CA -0.908 57.457 58.200 0.275 0.000 0.833 70 S CB 2.676 66.013 63.200 0.230 0.000 1.151 70 S HN 0.717 nan 8.310 nan 0.000 0.485 71 K N -0.268 120.334 120.400 0.336 0.000 2.556 71 K HA 0.621 4.941 4.320 0.000 0.000 0.274 71 K C -2.294 174.483 176.600 0.294 0.000 0.966 71 K CA -0.744 55.700 56.287 0.260 0.000 0.865 71 K CB 1.913 34.478 32.500 0.109 0.000 1.444 71 K HN 0.489 nan 8.250 nan 0.000 0.433 72 D N 1.474 122.026 120.400 0.253 0.000 2.440 72 D HA 0.094 4.734 4.640 0.000 0.000 0.252 72 D C 0.635 176.987 176.300 0.086 0.000 1.180 72 D CA -0.404 53.717 54.000 0.202 0.000 0.894 72 D CB 1.726 42.700 40.800 0.290 0.000 1.111 72 D HN 0.667 nan 8.370 nan 0.000 0.544 73 S N 1.786 117.523 115.700 0.061 0.000 2.400 73 S HA -0.182 4.288 4.470 0.000 0.000 0.232 73 S C 1.772 176.379 174.600 0.012 0.000 1.025 73 S CA 1.121 59.335 58.200 0.023 0.000 0.993 73 S CB -0.048 63.171 63.200 0.032 0.000 0.808 73 S HN 0.309 nan 8.310 nan 0.000 0.478 74 S N 2.448 118.166 115.700 0.031 0.000 2.348 74 S HA -0.028 4.442 4.470 0.000 0.000 0.221 74 S C 1.809 176.419 174.600 0.018 0.000 1.033 74 S CA 1.353 59.567 58.200 0.023 0.000 1.010 74 S CB -0.314 62.906 63.200 0.033 0.000 0.891 74 S HN 0.638 nan 8.310 nan 0.000 0.442 75 K N 1.270 121.694 120.400 0.040 0.000 2.486 75 K HA 0.167 4.487 4.320 0.000 0.000 0.194 75 K C 0.662 177.253 176.600 -0.016 0.000 1.033 75 K CA 0.403 56.712 56.287 0.036 0.000 1.004 75 K CB 0.013 32.576 32.500 0.104 0.000 0.798 75 K HN 0.235 nan 8.250 nan 0.000 0.495 76 S N 1.334 117.009 115.700 -0.042 0.000 3.706 76 S HA -0.193 4.277 4.470 0.000 0.000 0.363 76 S C -0.739 173.767 174.600 -0.157 0.000 0.999 76 S CA 0.607 58.741 58.200 -0.110 0.000 1.143 76 S CB -1.055 62.069 63.200 -0.127 0.000 0.902 76 S HN 0.435 nan 8.310 nan 0.000 0.476 77 Q N -0.044 119.643 119.800 -0.188 0.000 2.421 77 Q HA 0.768 5.108 4.340 0.000 0.000 0.280 77 Q C -0.964 174.685 176.000 -0.585 0.000 1.085 77 Q CA -1.063 54.511 55.803 -0.381 0.000 0.807 77 Q CB 2.395 30.857 28.738 -0.460 0.000 1.405 77 Q HN 0.227 nan 8.270 nan 0.000 0.419 78 V N 1.628 121.185 119.914 -0.594 0.000 2.735 78 V HA 0.588 4.708 4.120 0.000 0.000 0.310 78 V C -1.234 174.611 176.094 -0.416 0.000 1.061 78 V CA -0.726 61.350 62.300 -0.374 0.000 0.913 78 V CB 1.222 33.040 31.823 -0.008 0.000 1.005 78 V HN 0.566 nan 8.190 nan 0.000 0.428 79 F N 4.179 124.257 119.950 0.214 0.000 2.495 79 F HA 0.728 5.255 4.527 0.000 0.000 0.327 79 F C -0.401 175.320 175.800 -0.131 0.000 1.103 79 F CA -0.917 57.128 58.000 0.074 0.000 0.949 79 F CB 1.730 40.733 39.000 0.004 0.000 1.142 79 F HN 0.305 nan 8.300 nan 0.000 0.457 80 L N 4.424 125.461 121.223 -0.311 0.000 2.313 80 L HA 0.561 4.901 4.340 0.000 0.000 0.283 80 L C -1.170 175.477 176.870 -0.371 0.000 1.013 80 L CA -0.404 54.022 54.840 -0.689 0.000 0.816 80 L CB 0.891 42.000 42.059 -1.583 0.000 1.236 80 L HN 0.548 nan 8.230 nan 0.000 0.419 81 N N 6.376 124.924 118.700 -0.253 0.000 2.346 81 N HA 0.584 5.325 4.740 0.000 0.000 0.289 81 N C -0.781 174.620 175.510 -0.183 0.000 1.027 81 N CA -0.424 52.514 53.050 -0.187 0.000 0.864 81 N CB 2.259 40.672 38.487 -0.124 0.000 1.370 81 N HN 0.655 nan 8.380 nan 0.000 0.481 82 M N 0.591 120.089 119.600 -0.171 0.000 2.508 82 M HA 0.377 4.857 4.480 0.000 0.000 0.275 82 M C -1.146 175.093 176.300 -0.102 0.000 1.251 82 M CA -0.377 54.841 55.300 -0.136 0.000 1.433 82 M CB 0.909 33.429 32.600 -0.134 0.000 1.688 82 M HN 0.398 nan 8.290 nan 0.000 0.777 83 Q N -0.753 119.060 119.800 0.021 0.000 3.376 83 Q HA -0.097 4.243 4.340 0.000 0.000 0.104 83 Q C 0.076 176.102 176.000 0.044 0.000 1.248 83 Q CA 0.360 56.180 55.803 0.029 0.000 1.022 83 Q CB -0.898 27.858 28.738 0.029 0.000 1.565 83 Q HN 0.918 nan 8.270 nan 0.000 0.519 84 T N -3.083 111.499 114.554 0.047 0.000 2.929 84 T HA -0.156 4.194 4.350 0.000 0.000 0.271 84 T C 0.912 175.655 174.700 0.071 0.000 1.085 84 T CA 1.747 63.885 62.100 0.063 0.000 1.125 84 T CB -0.092 68.813 68.868 0.061 0.000 0.874 84 T HN 0.529 nan 8.240 nan 0.000 0.494 85 D N 1.661 122.097 120.400 0.060 0.000 2.350 85 D HA -0.052 4.588 4.640 0.000 0.000 0.216 85 D C 1.147 177.492 176.300 0.075 0.000 0.968 85 D CA 0.679 54.716 54.000 0.061 0.000 0.894 85 D CB -0.143 40.686 40.800 0.048 0.000 0.909 85 D HN 0.505 nan 8.370 nan 0.000 0.520 86 D N 0.181 120.635 120.400 0.090 0.000 2.347 86 D HA -0.017 4.623 4.640 0.000 0.000 0.213 86 D C 0.305 176.725 176.300 0.199 0.000 0.985 86 D CA 0.238 54.323 54.000 0.141 0.000 0.879 86 D CB 0.078 40.952 40.800 0.123 0.000 0.919 86 D HN -0.096 nan 8.370 nan 0.000 0.526 87 S N 0.687 116.473 115.700 0.143 0.000 2.546 87 S HA 0.382 4.852 4.470 0.000 0.000 0.290 87 S C 0.330 175.023 174.600 0.154 0.000 1.262 87 S CA -0.109 58.181 58.200 0.151 0.000 1.083 87 S CB 0.615 63.889 63.200 0.122 0.000 0.859 87 S HN 0.364 nan 8.310 nan 0.000 0.495 88 A N 4.032 126.980 122.820 0.214 0.000 2.456 88 A HA 0.592 4.912 4.320 0.000 0.000 0.294 88 A C -1.297 176.371 177.584 0.140 0.000 1.057 88 A CA -0.803 51.298 52.037 0.107 0.000 0.623 88 A CB 0.699 19.660 19.000 -0.066 0.000 1.338 88 A HN 0.547 nan 8.150 nan 0.000 0.464 89 M N 1.084 120.684 119.600 -0.000 0.000 2.146 89 M HA 0.404 4.884 4.480 0.000 0.000 0.357 89 M C -1.629 174.538 176.300 -0.222 0.000 1.261 89 M CA 0.151 55.397 55.300 -0.091 0.000 1.106 89 M CB 0.099 32.599 32.600 -0.167 0.000 1.612 89 M HN 0.598 nan 8.290 nan 0.000 0.470 90 Y N 3.488 123.641 120.300 -0.245 0.000 2.331 90 Y HA 0.448 4.999 4.550 0.000 0.000 0.338 90 Y C -0.820 174.994 175.900 -0.143 0.000 0.992 90 Y CA -0.428 57.633 58.100 -0.064 0.000 1.121 90 Y CB 1.088 39.593 38.460 0.075 0.000 1.184 90 Y HN 0.456 nan 8.280 nan 0.000 0.469 91 Y N 1.444 121.878 120.300 0.224 0.000 2.485 91 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 91 Y C -0.101 175.628 175.900 -0.285 0.000 0.998 91 Y CA -1.546 56.573 58.100 0.031 0.000 1.059 91 Y CB 1.412 39.904 38.460 0.053 0.000 1.234 91 Y HN 0.656 nan 8.280 nan 0.000 0.461 92 c N 0.442 118.793 118.600 -0.415 0.000 2.456 92 c HA 1.023 5.593 4.570 0.000 0.000 0.325 92 c C -0.217 173.486 174.090 -0.646 0.000 1.217 92 c CA -0.907 54.852 56.329 -0.950 0.000 1.687 92 c CB 0.386 42.048 42.510 -1.412 0.000 2.270 92 c HN 1.047 nan 8.230 nan 0.000 0.499 93 A N 2.727 125.118 122.820 -0.715 0.000 2.422 93 A HA 0.718 5.038 4.320 0.000 0.000 0.302 93 A C -0.675 176.683 177.584 -0.377 0.000 1.041 93 A CA -0.422 51.241 52.037 -0.623 0.000 0.708 93 A CB 1.148 19.425 19.000 -1.205 0.000 1.257 93 A HN 0.910 nan 8.150 nan 0.000 0.414 94 K N 2.501 122.735 120.400 -0.277 0.000 2.316 94 K HA 0.243 4.563 4.320 0.000 0.000 0.289 94 K C -0.867 175.642 176.600 -0.152 0.000 1.070 94 K CA 0.286 56.408 56.287 -0.276 0.000 0.928 94 K CB -0.107 32.031 32.500 -0.604 0.000 1.039 94 K HN 0.984 nan 8.250 nan 0.000 0.480 95 H N 1.321 120.333 119.070 -0.096 0.000 2.812 95 H HA 0.480 5.037 4.556 0.000 0.000 0.355 95 H C -0.714 174.784 175.328 0.283 0.000 1.207 95 H CA -0.776 55.309 56.048 0.062 0.000 1.217 95 H CB 2.127 31.949 29.762 0.100 0.000 1.874 95 H HN 0.578 nan 8.280 nan 0.000 0.581 96 T N 0.385 115.153 114.554 0.356 0.000 2.887 96 T HA 0.034 4.384 4.350 0.000 0.000 0.292 96 T C 0.165 174.867 174.700 0.003 0.000 1.087 96 T CA -0.601 61.674 62.100 0.292 0.000 1.009 96 T CB 1.198 70.250 68.868 0.306 0.000 1.203 96 T HN 0.576 nan 8.240 nan 0.000 0.518 97 Y N 1.771 121.958 120.300 -0.188 0.000 1.993 97 Y HA 0.068 4.618 4.550 0.000 0.000 0.267 97 Y C 1.112 176.895 175.900 -0.195 0.000 1.155 97 Y CA 2.384 60.296 58.100 -0.313 0.000 1.105 97 Y CB -0.443 37.858 38.460 -0.266 0.000 0.960 97 Y HN 0.772 nan 8.280 nan 0.000 0.486 98 G N -1.697 107.146 108.800 0.072 0.000 2.684 98 G HA2 0.516 4.476 3.960 0.000 0.000 0.289 98 G HA3 0.516 4.476 3.960 0.000 0.000 0.289 98 G C -0.358 174.603 174.900 0.101 0.000 1.416 98 G CA -0.084 45.032 45.100 0.027 0.000 1.235 98 G HN 0.904 nan 8.290 nan 0.000 0.576 99 G N 0.625 109.490 108.800 0.108 0.000 1.884 99 G HA2 0.521 4.481 3.960 0.000 0.000 0.053 99 G HA3 0.521 4.481 3.960 0.000 0.000 0.053 99 G C 1.122 176.084 174.900 0.103 0.000 0.780 99 G CA 1.689 46.848 45.100 0.098 0.000 1.118 99 G HN 2.467 nan 8.290 nan 0.000 0.344 100 G N 0.378 109.160 108.800 -0.030 0.000 2.900 100 G HA2 -0.281 3.679 3.960 0.000 0.000 0.223 100 G HA3 -0.281 3.679 3.960 0.000 0.000 0.223 100 G C 0.457 175.274 174.900 -0.139 0.000 1.293 100 G CA 1.225 46.240 45.100 -0.143 0.000 0.792 100 G HN 1.746 nan 8.290 nan 0.000 0.527 101 D N 2.445 122.822 120.400 -0.038 0.000 4.599 101 D HA 0.170 4.810 4.640 0.000 0.000 0.245 101 D C 0.512 176.832 176.300 0.033 0.000 1.474 101 D CA 1.414 55.406 54.000 -0.014 0.000 0.960 101 D CB -0.630 40.173 40.800 0.005 0.000 1.280 101 D HN 0.923 nan 8.370 nan 0.000 0.716 102 S N 3.338 119.044 115.700 0.009 0.000 2.605 102 S HA 0.498 4.968 4.470 0.000 0.000 0.308 102 S C -0.599 174.107 174.600 0.177 0.000 1.113 102 S CA -1.068 57.180 58.200 0.080 0.000 1.049 102 S CB 0.813 63.980 63.200 -0.055 0.000 1.001 102 S HN 0.255 nan 8.310 nan 0.000 0.480 103 W N 2.108 123.326 121.300 -0.136 0.000 2.359 103 W HA 0.701 5.361 4.660 0.000 0.000 0.344 103 W C 0.959 177.453 176.519 -0.040 0.000 1.170 103 W CA -0.327 56.953 57.345 -0.107 0.000 1.296 103 W CB 0.600 29.974 29.460 -0.143 0.000 1.197 103 W HN 1.002 nan 8.180 nan 0.000 0.618 104 G N 0.332 109.261 108.800 0.215 0.000 2.522 104 G HA2 0.220 4.180 3.960 0.000 0.000 0.304 104 G HA3 0.220 4.180 3.960 0.000 0.000 0.304 104 G C 0.216 175.277 174.900 0.268 0.000 1.210 104 G CA -0.397 44.798 45.100 0.159 0.000 0.960 104 G HN 0.404 nan 8.290 nan 0.000 0.497 105 Q N -0.571 119.334 119.800 0.174 0.000 2.364 105 Q HA 0.209 4.549 4.340 0.000 0.000 0.209 105 Q C 1.466 177.570 176.000 0.174 0.000 0.977 105 Q CA 1.246 57.154 55.803 0.175 0.000 0.885 105 Q CB -0.594 28.197 28.738 0.089 0.000 0.941 105 Q HN 1.370 nan 8.270 nan 0.000 0.464 106 G N -1.344 107.513 108.800 0.095 0.000 2.758 106 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 106 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 106 G C -0.685 174.133 174.900 -0.136 0.000 1.389 106 G CA -0.317 44.649 45.100 -0.223 0.000 0.845 106 G HN 0.155 nan 8.290 nan 0.000 0.572 107 T N 0.083 114.562 114.554 -0.126 0.000 2.952 107 T HA 0.630 4.980 4.350 0.000 0.000 0.305 107 T C 0.021 174.714 174.700 -0.011 0.000 1.064 107 T CA 0.213 62.290 62.100 -0.037 0.000 1.008 107 T CB 1.831 70.706 68.868 0.012 0.000 1.078 107 T HN 1.260 nan 8.240 nan 0.000 0.459 108 S N 1.836 117.525 115.700 -0.018 0.000 2.513 108 S HA 0.620 5.091 4.470 0.000 0.000 0.276 108 S C -0.523 174.081 174.600 0.006 0.000 1.254 108 S CA -0.458 57.746 58.200 0.007 0.000 1.053 108 S CB 0.120 63.307 63.200 -0.022 0.000 0.958 108 S HN 0.500 nan 8.310 nan 0.000 0.491 109 V N 5.095 125.040 119.914 0.051 0.000 2.525 109 V HA 0.418 4.538 4.120 0.000 0.000 0.299 109 V C -0.199 175.916 176.094 0.036 0.000 1.034 109 V CA -0.737 61.559 62.300 -0.008 0.000 0.863 109 V CB 1.959 33.700 31.823 -0.136 0.000 0.999 109 V HN 0.908 nan 8.190 nan 0.000 0.423 110 T N 4.312 118.868 114.554 0.004 0.000 2.771 110 T HA 0.501 4.851 4.350 0.000 0.000 0.281 110 T C -0.201 174.540 174.700 0.068 0.000 0.982 110 T CA -0.365 61.762 62.100 0.045 0.000 0.978 110 T CB 1.503 70.369 68.868 -0.003 0.000 0.930 110 T HN 0.383 nan 8.240 nan 0.000 0.447 111 V N 3.326 123.297 119.914 0.094 0.000 2.348 111 V HA 0.720 4.841 4.120 0.000 0.000 0.270 111 V C 0.296 176.464 176.094 0.124 0.000 1.037 111 V CA -0.381 61.969 62.300 0.084 0.000 0.872 111 V CB 0.667 32.529 31.823 0.065 0.000 1.002 111 V HN 0.916 nan 8.190 nan 0.000 0.464 112 S N 2.815 118.598 115.700 0.139 0.000 2.587 112 S HA 0.424 4.894 4.470 0.000 0.000 0.269 112 S C 0.635 175.299 174.600 0.107 0.000 1.154 112 S CA -0.067 58.223 58.200 0.151 0.000 0.824 112 S CB 2.266 65.642 63.200 0.293 0.000 1.118 112 S HN 0.564 nan 8.310 nan 0.000 0.462 113 S N 1.201 116.930 115.700 0.048 0.000 2.486 113 S HA 0.357 4.827 4.470 0.000 0.000 0.220 113 S C 0.992 175.590 174.600 -0.004 0.000 1.011 113 S CA 0.378 58.590 58.200 0.019 0.000 0.921 113 S CB -0.197 62.999 63.200 -0.007 0.000 0.785 113 S HN 1.028 nan 8.310 nan 0.000 0.517 114 A N 1.938 124.717 122.820 -0.067 0.000 2.577 114 A HA 0.309 4.629 4.320 0.000 0.000 0.233 114 A C 0.369 177.940 177.584 -0.022 0.000 1.076 114 A CA 0.128 52.037 52.037 -0.213 0.000 0.767 114 A CB 0.073 18.613 19.000 -0.765 0.000 1.017 114 A HN 0.278 nan 8.150 nan 0.000 0.511 115 S N 0.423 116.105 115.700 -0.030 0.000 2.457 115 S HA 0.405 4.875 4.470 0.000 0.000 0.289 115 S C 0.502 175.240 174.600 0.231 0.000 1.163 115 S CA 0.065 58.321 58.200 0.092 0.000 1.078 115 S CB 1.059 64.285 63.200 0.043 0.000 0.987 115 S HN 1.030 nan 8.310 nan 0.000 0.482 116 T N 2.452 117.175 114.554 0.282 0.000 2.829 116 T HA 0.258 4.608 4.350 0.000 0.000 0.293 116 T C 0.153 175.011 174.700 0.263 0.000 0.970 116 T CA -0.157 62.141 62.100 0.331 0.000 1.168 116 T CB -0.304 68.676 68.868 0.187 0.000 0.911 116 T HN 0.655 nan 8.240 nan 0.000 0.535 117 T N 4.243 118.996 114.554 0.331 0.000 2.861 117 T HA 0.685 5.035 4.350 0.000 0.000 0.287 117 T C -3.046 171.839 174.700 0.307 0.000 1.003 117 T CA -2.098 60.149 62.100 0.245 0.000 0.977 117 T CB 1.758 70.731 68.868 0.176 0.000 0.996 117 T HN 0.435 nan 8.240 nan 0.000 0.448 118 P HA 0.362 nan 4.420 nan 0.000 0.274 118 P C -2.559 174.802 177.300 0.102 0.000 1.246 118 P CA -1.460 61.780 63.100 0.232 0.000 0.795 118 P CB -0.209 31.578 31.700 0.145 0.000 1.006 119 P HA 0.179 nan 4.420 nan 0.000 0.281 119 P C -0.803 176.425 177.300 -0.121 0.000 1.264 119 P CA -0.297 62.757 63.100 -0.076 0.000 0.824 119 P CB 0.863 32.366 31.700 -0.327 0.000 1.092 120 S N 0.164 115.755 115.700 -0.181 0.000 2.456 120 S HA 0.385 4.855 4.470 0.000 0.000 0.316 120 S C -0.352 173.844 174.600 -0.673 0.000 1.089 120 S CA -0.552 57.394 58.200 -0.422 0.000 1.101 120 S CB 0.392 63.359 63.200 -0.388 0.000 0.995 120 S HN 0.151 nan 8.310 nan 0.000 0.468 121 V N 5.462 124.980 119.914 -0.660 0.000 2.394 121 V HA 0.557 4.677 4.120 0.000 0.000 0.282 121 V C -1.031 174.721 176.094 -0.569 0.000 1.031 121 V CA -0.498 61.499 62.300 -0.505 0.000 0.881 121 V CB 0.604 32.263 31.823 -0.272 0.000 0.982 121 V HN 0.718 nan 8.190 nan 0.000 0.451 122 F N 6.110 126.068 119.950 0.014 0.000 2.507 122 F HA 0.583 5.110 4.527 0.000 0.000 0.325 122 F C -2.205 173.621 175.800 0.043 0.000 1.116 122 F CA -2.974 55.042 58.000 0.028 0.000 0.930 122 F CB 2.125 41.145 39.000 0.035 0.000 1.146 122 F HN 0.289 nan 8.300 nan 0.000 0.447 123 P HA 0.286 nan 4.420 nan 0.000 0.286 123 P C -1.038 176.366 177.300 0.173 0.000 1.269 123 P CA -0.177 63.030 63.100 0.179 0.000 0.787 123 P CB 1.496 33.282 31.700 0.143 0.000 0.920 124 L N 2.997 124.329 121.223 0.182 0.000 2.283 124 L HA 0.583 4.923 4.340 0.000 0.000 0.281 124 L C 0.651 177.593 176.870 0.121 0.000 1.033 124 L CA -0.672 54.254 54.840 0.142 0.000 0.848 124 L CB 1.212 43.361 42.059 0.151 0.000 1.226 124 L HN 0.387 nan 8.230 nan 0.000 0.429 125 A N 5.040 127.913 122.820 0.089 0.000 2.294 125 A HA 0.875 5.196 4.320 0.000 0.000 0.330 125 A C -2.380 175.232 177.584 0.048 0.000 1.133 125 A CA -1.450 50.628 52.037 0.069 0.000 0.836 125 A CB 0.738 19.776 19.000 0.063 0.000 1.190 125 A HN 0.418 nan 8.150 nan 0.000 0.492 126 P HA 0.185 nan 4.420 nan 0.000 0.285 126 P C 1.074 178.386 177.300 0.020 0.000 1.282 126 P CA 0.431 63.546 63.100 0.025 0.000 0.778 126 P CB 0.422 32.132 31.700 0.018 0.000 1.222 127 G N -1.448 107.360 108.800 0.014 0.000 3.088 127 G HA2 0.091 4.051 3.960 0.000 0.000 0.212 127 G HA3 0.091 4.051 3.960 0.000 0.000 0.212 127 G C 0.600 175.506 174.900 0.010 0.000 1.173 127 G CA 0.676 45.782 45.100 0.010 0.000 0.779 127 G HN 0.440 nan 8.290 nan 0.000 0.540 128 S N -0.761 114.946 115.700 0.011 0.000 4.158 128 S HA -0.307 4.163 4.470 0.000 0.000 0.553 128 S C 1.603 176.208 174.600 0.007 0.000 1.866 128 S CA 1.263 59.469 58.200 0.010 0.000 4.249 128 S CB -1.559 61.646 63.200 0.009 0.000 0.211 128 S HN 1.480 nan 8.310 nan 0.000 0.455 129 A N 2.005 124.829 122.820 0.006 0.000 2.988 129 A HA 0.743 5.064 4.320 0.000 0.000 0.288 129 A C 0.244 177.830 177.584 0.003 0.000 1.385 129 A CA 0.878 52.918 52.037 0.004 0.000 1.001 129 A CB -0.678 18.324 19.000 0.004 0.000 1.071 129 A HN 1.224 nan 8.150 nan 0.000 0.608 134 T N 1.069 115.624 114.554 0.002 0.000 2.925 134 T HA 0.894 5.245 4.350 0.000 0.000 0.285 134 T C -0.257 174.444 174.700 0.000 0.000 1.021 134 T CA -0.272 61.828 62.100 0.001 0.000 1.042 134 T CB 1.289 70.158 68.868 0.001 0.000 1.037 134 T HN 0.754 nan 8.240 nan 0.000 0.481 135 N N -0.602 118.097 118.700 -0.001 0.000 3.356 135 N HA 0.280 5.020 4.740 0.000 0.000 0.246 135 N C 0.627 176.136 175.510 -0.003 0.000 1.480 135 N CA -0.379 52.670 53.050 -0.002 0.000 0.877 135 N CB 0.593 39.079 38.487 -0.001 0.000 1.431 135 N HN 0.552 nan 8.380 nan 0.000 0.500 136 S N -0.688 115.010 115.700 -0.004 0.000 2.414 136 S HA 0.168 4.638 4.470 0.000 0.000 0.227 136 S C 0.393 174.988 174.600 -0.009 0.000 1.022 136 S CA 0.446 58.642 58.200 -0.005 0.000 0.958 136 S CB -0.197 63.000 63.200 -0.005 0.000 0.797 136 S HN 0.488 nan 8.310 nan 0.000 0.493 137 M N 1.021 120.615 119.600 -0.009 0.000 2.664 137 M HA 0.672 5.152 4.480 0.000 0.000 0.314 137 M C -1.335 174.956 176.300 -0.014 0.000 1.200 137 M CA -0.769 54.523 55.300 -0.014 0.000 0.916 137 M CB 2.333 34.925 32.600 -0.013 0.000 1.717 137 M HN 0.053 nan 8.290 nan 0.000 0.470 138 V N 0.808 120.709 119.914 -0.023 0.000 2.888 138 V HA 0.589 4.709 4.120 0.000 0.000 0.309 138 V C -1.097 174.975 176.094 -0.037 0.000 1.114 138 V CA -0.183 62.104 62.300 -0.021 0.000 0.940 138 V CB 2.648 34.460 31.823 -0.017 0.000 1.021 138 V HN 0.909 nan 8.190 nan 0.000 0.426 139 T N 7.480 122.018 114.554 -0.026 0.000 2.794 139 T HA 0.685 5.035 4.350 0.000 0.000 0.280 139 T C -0.838 173.843 174.700 -0.031 0.000 0.987 139 T CA -0.274 61.805 62.100 -0.035 0.000 0.993 139 T CB 1.095 69.964 68.868 0.002 0.000 0.939 139 T HN 0.388 nan 8.240 nan 0.000 0.449 140 L N 2.303 123.475 121.223 -0.087 0.000 2.322 140 L HA 0.898 5.238 4.340 0.000 0.000 0.269 140 L C 0.691 177.575 176.870 0.023 0.000 1.012 140 L CA -0.346 54.470 54.840 -0.040 0.000 0.815 140 L CB 1.672 43.672 42.059 -0.098 0.000 1.295 140 L HN 0.839 nan 8.230 nan 0.000 0.438 141 G N -0.822 108.103 108.800 0.208 0.000 2.798 141 G HA2 0.612 4.573 3.960 0.000 0.000 0.286 141 G HA3 0.612 4.573 3.960 0.000 0.000 0.286 141 G C -1.889 173.315 174.900 0.507 0.000 1.389 141 G CA -0.456 44.860 45.100 0.361 0.000 0.894 141 G HN 0.677 nan 8.290 nan 0.000 0.488 142 c N 0.466 119.315 118.600 0.416 0.000 2.832 142 c HA 0.639 5.209 4.570 0.000 0.000 0.383 142 c C -1.350 172.850 174.090 0.183 0.000 1.046 142 c CA -0.745 55.717 56.329 0.221 0.000 1.242 142 c CB 0.122 42.630 42.510 -0.002 0.000 1.693 142 c HN 0.853 nan 8.230 nan 0.000 0.497 143 L N 6.979 128.302 121.223 0.166 0.000 2.296 143 L HA 0.833 5.173 4.340 0.000 0.000 0.286 143 L C -0.808 176.122 176.870 0.099 0.000 1.023 143 L CA 0.014 54.960 54.840 0.177 0.000 0.812 143 L CB 1.709 43.917 42.059 0.249 0.000 1.223 143 L HN 0.522 nan 8.230 nan 0.000 0.421 144 V N 6.012 125.978 119.914 0.087 0.000 2.326 144 V HA 0.526 4.646 4.120 0.000 0.000 0.281 144 V C -0.279 175.916 176.094 0.169 0.000 1.015 144 V CA -0.613 61.694 62.300 0.012 0.000 0.823 144 V CB 1.072 32.849 31.823 -0.078 0.000 1.009 144 V HN 0.870 nan 8.190 nan 0.000 0.436 145 K N 2.661 123.150 120.400 0.148 0.000 2.443 145 K HA 0.813 5.133 4.320 0.000 0.000 0.251 145 K C 0.409 177.138 176.600 0.215 0.000 0.972 145 K CA -0.245 56.183 56.287 0.235 0.000 0.833 145 K CB 2.204 34.841 32.500 0.229 0.000 1.317 145 K HN 0.954 nan 8.250 nan 0.000 0.441 146 G N 1.445 110.343 108.800 0.162 0.000 2.272 146 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 146 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 146 G C -0.746 174.240 174.900 0.145 0.000 1.067 146 G CA 0.942 46.104 45.100 0.103 0.000 0.902 146 G HN 0.787 nan 8.290 nan 0.000 0.500 147 Y N -2.214 118.117 120.300 0.051 0.000 2.598 147 Y HA 0.889 5.439 4.550 0.000 0.000 0.340 147 Y C -0.595 175.440 175.900 0.224 0.000 1.038 147 Y CA -3.301 54.811 58.100 0.019 0.000 1.100 147 Y CB 1.563 39.855 38.460 -0.281 0.000 1.281 147 Y HN 0.491 nan 8.280 nan 0.000 0.488 148 F N 3.389 123.464 119.950 0.208 0.000 2.654 148 F HA 0.631 5.158 4.527 0.000 0.000 0.314 148 F C -3.048 172.999 175.800 0.412 0.000 1.116 148 F CA -1.978 56.173 58.000 0.252 0.000 1.017 148 F CB 2.333 41.388 39.000 0.091 0.000 1.285 148 F HN 0.468 nan 8.300 nan 0.000 0.448 149 P HA 0.268 nan 4.420 nan 0.000 0.321 149 P C -1.030 176.220 177.300 -0.084 0.000 1.304 149 P CA -0.245 62.301 63.100 -0.923 0.000 0.759 149 P CB 1.327 32.428 31.700 -0.998 0.000 1.385 150 E N 0.031 120.089 120.200 -0.236 0.000 2.349 150 E HA 0.294 4.644 4.350 0.000 0.000 0.262 150 E C -1.748 174.825 176.600 -0.046 0.000 1.088 150 E CA -1.242 55.064 56.400 -0.156 0.000 0.899 150 E CB 0.342 29.777 29.700 -0.442 0.000 1.044 150 E HN 0.418 nan 8.360 nan 0.000 0.420 151 P HA 0.419 nan 4.420 nan 0.000 0.346 151 P C -0.916 176.434 177.300 0.084 0.000 1.263 151 P CA -0.483 62.631 63.100 0.024 0.000 0.777 151 P CB 1.339 33.028 31.700 -0.019 0.000 1.541 152 V N -2.003 117.897 119.914 -0.024 0.000 3.120 152 V HA 0.438 4.558 4.120 0.000 0.000 0.303 152 V C -1.039 174.991 176.094 -0.108 0.000 1.238 152 V CA -0.320 61.890 62.300 -0.149 0.000 1.008 152 V CB 2.315 33.832 31.823 -0.509 0.000 1.064 152 V HN 0.585 nan 8.190 nan 0.000 0.434 153 T N 3.788 118.273 114.554 -0.115 0.000 2.829 153 T HA 0.776 5.127 4.350 0.000 0.000 0.280 153 T C -0.727 173.892 174.700 -0.134 0.000 0.999 153 T CA -0.227 61.816 62.100 -0.095 0.000 0.983 153 T CB 1.567 70.392 68.868 -0.072 0.000 0.968 153 T HN 0.529 nan 8.240 nan 0.000 0.446 163 S N -0.235 115.480 115.700 0.025 0.000 3.533 163 S HA -0.180 4.291 4.470 0.000 0.000 0.347 163 S C 1.303 175.913 174.600 0.016 0.000 1.101 163 S CA 1.765 59.967 58.200 0.003 0.000 1.009 163 S CB -1.371 61.830 63.200 0.001 0.000 0.916 163 S HN 1.106 nan 8.310 nan 0.000 0.496 164 G N -0.417 108.407 108.800 0.040 0.000 2.195 164 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 164 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 164 G C 0.888 175.817 174.900 0.048 0.000 0.984 164 G CA 0.925 46.051 45.100 0.043 0.000 0.633 164 G HN 1.117 nan 8.290 nan 0.000 0.525 165 S N -0.947 114.784 115.700 0.053 0.000 2.428 165 S HA 0.279 4.749 4.470 0.000 0.000 0.230 165 S C 1.082 175.712 174.600 0.049 0.000 1.014 165 S CA 1.040 59.266 58.200 0.043 0.000 0.957 165 S CB -0.086 63.138 63.200 0.040 0.000 0.784 165 S HN 0.702 nan 8.310 nan 0.000 0.499 166 L N 1.815 123.087 121.223 0.083 0.000 2.295 166 L HA 0.433 4.774 4.340 0.000 0.000 0.281 166 L C 0.386 177.305 176.870 0.083 0.000 1.018 166 L CA -0.095 54.788 54.840 0.071 0.000 0.841 166 L CB 1.551 43.670 42.059 0.099 0.000 1.218 166 L HN 0.318 nan 8.230 nan 0.000 0.424 167 S N 0.215 115.931 115.700 0.028 0.000 2.649 167 S HA 0.110 4.581 4.470 0.000 0.000 0.246 167 S C 0.559 175.135 174.600 -0.040 0.000 1.057 167 S CA -0.246 57.965 58.200 0.020 0.000 1.051 167 S CB 0.475 63.685 63.200 0.016 0.000 1.018 167 S HN 0.479 nan 8.310 nan 0.000 0.569 168 S N 1.294 116.959 115.700 -0.058 0.000 2.565 168 S HA 0.602 5.072 4.470 0.000 0.000 0.274 168 S C 0.805 175.326 174.600 -0.131 0.000 1.309 168 S CA 0.668 58.816 58.200 -0.085 0.000 1.043 168 S CB 0.029 63.191 63.200 -0.062 0.000 0.939 168 S HN 1.669 nan 8.310 nan 0.000 0.504 172 H N 1.239 120.242 119.070 -0.112 0.000 2.906 172 H HA 0.653 5.209 4.556 0.000 0.000 0.324 172 H C -0.547 174.545 175.328 -0.394 0.000 0.973 172 H CA -0.309 55.562 56.048 -0.296 0.000 1.321 172 H CB 1.925 31.469 29.762 -0.364 0.000 1.535 172 H HN 0.604 nan 8.280 nan 0.000 0.518 173 T N 4.692 119.094 114.554 -0.254 0.000 2.772 173 T HA 0.287 4.637 4.350 0.000 0.000 0.288 173 T C -0.372 174.176 174.700 -0.254 0.000 0.994 173 T CA -0.676 61.343 62.100 -0.135 0.000 0.951 173 T CB 0.099 68.974 68.868 0.012 0.000 0.933 173 T HN 0.210 nan 8.240 nan 0.000 0.447 174 F N 3.268 123.295 119.950 0.128 0.000 2.375 174 F HA 0.433 4.960 4.527 0.000 0.000 0.333 174 F C -1.800 174.052 175.800 0.087 0.000 1.104 174 F CA -2.716 55.344 58.000 0.100 0.000 1.149 174 F CB -0.219 38.836 39.000 0.091 0.000 1.190 174 F HN 0.309 nan 8.300 nan 0.000 0.533 175 P HA 0.137 nan 4.420 nan 0.000 0.266 175 P C -0.767 176.633 177.300 0.166 0.000 1.195 175 P CA -0.237 62.954 63.100 0.151 0.000 0.768 175 P CB 0.444 32.218 31.700 0.123 0.000 0.838 176 A N 2.763 125.657 122.820 0.123 0.000 2.445 176 A HA 0.281 4.601 4.320 0.000 0.000 0.242 176 A C -0.177 177.522 177.584 0.191 0.000 1.075 176 A CA -0.001 52.128 52.037 0.153 0.000 0.777 176 A CB 0.015 19.043 19.000 0.047 0.000 1.013 176 A HN 0.389 nan 8.150 nan 0.000 0.493 177 V N 4.155 124.207 119.914 0.230 0.000 2.325 177 V HA 0.162 4.282 4.120 0.000 0.000 0.280 177 V C -0.270 175.938 176.094 0.190 0.000 1.016 177 V CA -0.575 61.841 62.300 0.194 0.000 0.818 177 V CB 1.018 32.910 31.823 0.116 0.000 1.019 177 V HN 0.805 nan 8.190 nan 0.000 0.434 178 L N 5.258 126.605 121.223 0.207 0.000 2.615 178 L HA 0.164 4.504 4.340 0.000 0.000 0.271 178 L C 0.301 177.096 176.870 -0.126 0.000 1.183 178 L CA 1.009 55.738 54.840 -0.185 0.000 0.933 178 L CB 0.244 42.149 42.059 -0.258 0.000 1.199 178 L HN 0.820 nan 8.230 nan 0.000 0.487 179 Q N 5.198 124.899 119.800 -0.164 0.000 2.464 179 Q HA 0.505 4.845 4.340 0.000 0.000 0.256 179 Q C -0.196 175.730 176.000 -0.124 0.000 1.020 179 Q CA 0.145 55.890 55.803 -0.098 0.000 0.716 179 Q CB 0.762 29.473 28.738 -0.046 0.000 1.230 179 Q HN 0.998 nan 8.270 nan 0.000 0.494 184 L N 0.976 122.015 121.223 -0.306 0.000 2.381 184 L HA 0.518 4.859 4.340 0.000 0.000 0.268 184 L C -0.897 175.757 176.870 -0.359 0.000 0.997 184 L CA -1.011 53.684 54.840 -0.243 0.000 0.818 184 L CB 1.566 43.557 42.059 -0.113 0.000 1.310 184 L HN -0.177 nan 8.230 nan 0.000 0.416 185 Y N 0.640 120.744 120.300 -0.326 0.000 2.320 185 Y HA 0.478 5.028 4.550 0.000 0.000 0.324 185 Y C 0.415 176.046 175.900 -0.448 0.000 1.190 185 Y CA -0.263 57.522 58.100 -0.524 0.000 1.215 185 Y CB 1.886 39.780 38.460 -0.943 0.000 1.221 185 Y HN 0.391 nan 8.280 nan 0.000 0.486 186 T N 4.918 119.512 114.554 0.066 0.000 2.952 186 T HA 0.671 5.021 4.350 0.000 0.000 0.305 186 T C -1.483 173.361 174.700 0.239 0.000 1.064 186 T CA -0.674 61.537 62.100 0.185 0.000 1.008 186 T CB 1.197 70.139 68.868 0.123 0.000 1.078 186 T HN 0.468 nan 8.240 nan 0.000 0.459 187 L N 0.227 121.620 121.223 0.284 0.000 2.600 187 L HA 1.032 5.373 4.340 0.000 0.000 0.257 187 L C -0.659 176.345 176.870 0.223 0.000 1.048 187 L CA -0.962 54.027 54.840 0.248 0.000 0.869 187 L CB 1.538 43.754 42.059 0.261 0.000 1.482 187 L HN 0.678 nan 8.230 nan 0.000 0.408 188 S N -0.454 115.410 115.700 0.272 0.000 2.627 188 S HA 0.925 5.395 4.470 0.000 0.000 0.283 188 S C -0.792 174.080 174.600 0.453 0.000 1.127 188 S CA -0.278 58.099 58.200 0.296 0.000 0.863 188 S CB 1.507 64.837 63.200 0.218 0.000 1.121 188 S HN 1.270 nan 8.310 nan 0.000 0.479 189 S N 0.627 116.585 115.700 0.429 0.000 2.548 189 S HA 0.782 5.253 4.470 0.000 0.000 0.276 189 S C -1.013 173.954 174.600 0.611 0.000 1.129 189 S CA -0.389 58.109 58.200 0.495 0.000 0.931 189 S CB 1.247 64.691 63.200 0.407 0.000 1.068 189 S HN 1.471 nan 8.310 nan 0.000 0.480 190 S N 2.536 118.525 115.700 0.482 0.000 2.542 190 S HA 0.859 5.329 4.470 0.000 0.000 0.293 190 S C -1.006 173.560 174.600 -0.056 0.000 1.089 190 S CA -0.749 57.610 58.200 0.266 0.000 0.961 190 S CB 1.597 64.977 63.200 0.300 0.000 1.062 190 S HN 0.950 nan 8.310 nan 0.000 0.483 191 V N 1.635 121.284 119.914 -0.442 0.000 2.789 191 V HA 0.741 4.861 4.120 0.000 0.000 0.311 191 V C -1.017 174.865 176.094 -0.353 0.000 1.073 191 V CA -0.181 61.737 62.300 -0.637 0.000 0.921 191 V CB 2.325 33.283 31.823 -1.442 0.000 1.009 191 V HN 1.139 nan 8.190 nan 0.000 0.426 192 T N 6.085 120.503 114.554 -0.227 0.000 2.770 192 T HA 0.681 5.031 4.350 0.000 0.000 0.283 192 T C -0.464 174.158 174.700 -0.131 0.000 0.988 192 T CA -0.288 61.734 62.100 -0.129 0.000 0.957 192 T CB 1.242 70.082 68.868 -0.047 0.000 0.930 192 T HN 1.058 nan 8.240 nan 0.000 0.443 193 V N 1.402 121.251 119.914 -0.109 0.000 3.141 193 V HA 0.829 4.949 4.120 0.000 0.000 0.312 193 V C -3.157 172.906 176.094 -0.051 0.000 1.157 193 V CA -3.406 58.843 62.300 -0.084 0.000 1.041 193 V CB 1.747 33.515 31.823 -0.092 0.000 1.071 193 V HN 0.445 nan 8.190 nan 0.000 0.441 194 P HA 0.325 nan 4.420 nan 0.000 0.271 194 P C 0.619 177.907 177.300 -0.020 0.000 1.216 194 P CA 0.225 63.310 63.100 -0.025 0.000 0.771 194 P CB 1.146 32.834 31.700 -0.020 0.000 0.864 195 S N 0.540 116.231 115.700 -0.015 0.000 2.399 195 S HA -0.074 4.396 4.470 0.000 0.000 0.231 195 S C 0.881 175.477 174.600 -0.006 0.000 1.022 195 S CA 0.924 59.118 58.200 -0.010 0.000 0.983 195 S CB -0.463 62.733 63.200 -0.007 0.000 0.803 195 S HN 0.585 nan 8.310 nan 0.000 0.480 203 S N 0.759 116.466 115.700 0.013 0.000 2.502 203 S HA -0.239 4.231 4.470 0.000 0.000 0.288 203 S C 0.709 175.317 174.600 0.014 0.000 1.186 203 S CA 1.765 59.972 58.200 0.011 0.000 1.182 203 S CB -0.451 62.753 63.200 0.007 0.000 1.135 203 S HN 0.440 nan 8.310 nan 0.000 0.442 204 E N 1.193 121.401 120.200 0.014 0.000 2.155 204 E HA 0.321 4.671 4.350 0.000 0.000 0.264 204 E C -0.580 176.036 176.600 0.027 0.000 0.886 204 E CA -0.155 56.256 56.400 0.018 0.000 0.752 204 E CB 1.574 31.281 29.700 0.013 0.000 1.133 204 E HN 0.098 nan 8.360 nan 0.000 0.414 205 T N 1.555 116.130 114.554 0.034 0.000 2.939 205 T HA 0.081 4.431 4.350 0.000 0.000 0.319 205 T C -0.125 174.617 174.700 0.071 0.000 1.082 205 T CA 0.225 62.355 62.100 0.050 0.000 1.133 205 T CB 0.332 69.228 68.868 0.048 0.000 1.019 205 T HN 0.107 nan 8.240 nan 0.000 0.548 206 V N 4.119 124.094 119.914 0.101 0.000 2.525 206 V HA 0.480 4.600 4.120 0.000 0.000 0.299 206 V C -0.066 176.168 176.094 0.233 0.000 1.034 206 V CA -0.753 61.650 62.300 0.172 0.000 0.863 206 V CB 2.257 34.166 31.823 0.143 0.000 0.999 206 V HN 0.993 nan 8.190 nan 0.000 0.423 207 T N 3.391 118.098 114.554 0.255 0.000 2.893 207 T HA 0.471 4.822 4.350 0.000 0.000 0.293 207 T C -0.291 174.437 174.700 0.046 0.000 1.027 207 T CA -0.486 61.700 62.100 0.144 0.000 0.988 207 T CB 1.494 70.395 68.868 0.055 0.000 1.043 207 T HN 0.943 nan 8.240 nan 0.000 0.461 208 c N 2.384 120.837 118.600 -0.245 0.000 2.358 208 c HA 0.820 5.390 4.570 0.000 0.000 0.342 208 c C -0.248 173.598 174.090 -0.407 0.000 1.234 208 c CA -1.190 54.694 56.329 -0.741 0.000 1.969 208 c CB -0.609 41.119 42.510 -1.303 0.000 2.346 208 c HN 0.900 nan 8.230 nan 0.000 0.525 209 N N 1.270 119.737 118.700 -0.389 0.000 2.407 209 N HA 0.619 5.359 4.740 0.000 0.000 0.277 209 N C -1.130 174.229 175.510 -0.251 0.000 0.995 209 N CA -0.498 52.409 53.050 -0.238 0.000 0.903 209 N CB 1.860 40.253 38.487 -0.157 0.000 1.218 209 N HN 0.639 nan 8.380 nan 0.000 0.487 210 V N 0.924 120.710 119.914 -0.213 0.000 2.513 210 V HA 0.856 4.977 4.120 0.000 0.000 0.299 210 V C -0.308 175.694 176.094 -0.153 0.000 1.035 210 V CA -0.773 61.402 62.300 -0.208 0.000 0.889 210 V CB 1.389 33.072 31.823 -0.234 0.000 0.988 210 V HN 0.822 nan 8.190 nan 0.000 0.440 211 A N 3.040 125.778 122.820 -0.137 0.000 2.343 211 A HA 0.675 4.995 4.320 0.000 0.000 0.308 211 A C -0.769 176.786 177.584 -0.048 0.000 1.092 211 A CA -0.480 51.507 52.037 -0.084 0.000 0.751 211 A CB 0.809 19.765 19.000 -0.073 0.000 1.203 211 A HN 1.007 nan 8.150 nan 0.000 0.452 212 H N 5.599 124.578 119.070 -0.151 0.000 2.791 212 H HA 0.278 4.834 4.556 0.000 0.000 0.272 212 H C -2.009 173.268 175.328 -0.085 0.000 1.188 212 H CA -2.100 53.860 56.048 -0.147 0.000 1.436 212 H CB 1.713 31.378 29.762 -0.162 0.000 1.467 212 H HN 0.500 nan 8.280 nan 0.000 0.500 213 P HA -0.168 nan 4.420 nan 0.000 0.216 213 P C 1.379 178.517 177.300 -0.269 0.000 1.150 213 P CA 1.347 64.347 63.100 -0.167 0.000 0.837 213 P CB 0.221 31.860 31.700 -0.102 0.000 0.786 214 A N 0.727 123.284 122.820 -0.439 0.000 2.084 214 A HA -0.145 4.175 4.320 0.000 0.000 0.221 214 A C 2.112 179.480 177.584 -0.359 0.000 1.161 214 A CA 2.240 54.039 52.037 -0.397 0.000 0.653 214 A CB -1.216 17.543 19.000 -0.401 0.000 0.802 214 A HN 0.456 nan 8.150 nan 0.000 0.457 215 S N -2.864 112.558 115.700 -0.464 0.000 2.650 215 S HA 0.327 4.797 4.470 0.000 0.000 0.240 215 S C 0.486 175.023 174.600 -0.106 0.000 1.007 215 S CA 0.680 58.767 58.200 -0.189 0.000 0.984 215 S CB -0.194 62.979 63.200 -0.046 0.000 0.910 215 S HN 0.645 nan 8.310 nan 0.000 0.509 216 S N 1.365 116.988 115.700 -0.127 0.000 3.521 216 S HA -0.135 4.336 4.470 0.000 0.000 0.362 216 S C 0.211 174.783 174.600 -0.047 0.000 1.044 216 S CA 1.115 59.270 58.200 -0.075 0.000 1.091 216 S CB -2.104 61.063 63.200 -0.054 0.000 0.908 216 S HN 0.824 nan 8.310 nan 0.000 0.473 217 T N 1.356 115.887 114.554 -0.039 0.000 2.945 217 T HA 0.682 5.032 4.350 0.000 0.000 0.286 217 T C -0.123 174.562 174.700 -0.025 0.000 1.025 217 T CA -0.653 61.439 62.100 -0.013 0.000 1.039 217 T CB 1.973 70.860 68.868 0.031 0.000 1.068 217 T HN 0.243 nan 8.240 nan 0.000 0.497 218 K N 1.437 121.816 120.400 -0.035 0.000 2.565 218 K HA 0.609 4.929 4.320 0.000 0.000 0.251 218 K C -1.941 174.622 176.600 -0.062 0.000 0.956 218 K CA -0.541 55.714 56.287 -0.052 0.000 0.809 218 K CB 1.772 34.244 32.500 -0.047 0.000 1.267 218 K HN 0.375 nan 8.250 nan 0.000 0.438 219 V N 2.731 122.592 119.914 -0.087 0.000 2.709 219 V HA 0.442 4.563 4.120 0.000 0.000 0.308 219 V C -1.109 174.920 176.094 -0.108 0.000 1.062 219 V CA -0.895 61.348 62.300 -0.095 0.000 0.901 219 V CB 2.120 33.871 31.823 -0.120 0.000 1.003 219 V HN 0.737 nan 8.190 nan 0.000 0.425 220 D N 3.587 123.935 120.400 -0.086 0.000 2.502 220 D HA 0.484 5.125 4.640 0.000 0.000 0.249 220 D C -0.721 175.540 176.300 -0.065 0.000 1.092 220 D CA -0.531 53.419 54.000 -0.083 0.000 0.839 220 D CB 2.323 43.090 40.800 -0.054 0.000 1.264 220 D HN 0.256 nan 8.370 nan 0.000 0.511 221 K N 1.911 122.268 120.400 -0.072 0.000 2.579 221 K HA 0.209 4.530 4.320 0.000 0.000 0.250 221 K C -0.380 176.225 176.600 0.009 0.000 0.952 221 K CA -0.643 55.627 56.287 -0.028 0.000 0.857 221 K CB 2.699 35.180 32.500 -0.032 0.000 1.123 221 K HN 0.305 nan 8.250 nan 0.000 0.433 222 K N 4.709 125.130 120.400 0.035 0.000 2.339 222 K HA 0.191 4.511 4.320 0.000 0.000 0.286 222 K C 0.353 177.008 176.600 0.092 0.000 1.050 222 K CA -0.462 55.866 56.287 0.068 0.000 0.956 222 K CB 0.496 33.028 32.500 0.053 0.000 0.990 222 K HN 0.308 nan 8.250 nan 0.000 0.475 227 P HA 0.344 nan 4.420 nan 0.000 0.264 227 P C 0.073 177.391 177.300 0.030 0.000 1.193 227 P CA 0.146 63.265 63.100 0.031 0.000 0.763 227 P CB 0.345 32.060 31.700 0.025 0.000 0.810 228 R N 0.000 120.517 120.500 0.028 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.115 56.100 0.024 0.000 0.921 228 R CB 0.000 30.313 30.300 0.022 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535