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 2aj3_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLLESGPGV VKPSETLSLT cTVSGASVNN YYWTWVRQPP GKGLEWIGNV DATA SEQUENCE YDSGDTNYNP SLSSRLSLSM DTSKNQFSLR VTAADTATYY cARYHRHFFD DATA SEQUENCE YWGRGTLVTV SSASTKGPSV FPLAPSSKST SGGTSALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPKSCD 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.949 176.094 -0.242 0.000 1.182 2 V CA 0.000 62.157 62.300 -0.238 0.000 1.235 2 V CB 0.000 31.535 31.823 -0.479 0.000 1.184 3 Q N 5.133 124.853 119.800 -0.134 0.000 2.397 3 Q HA 0.746 5.086 4.340 0.000 0.000 0.275 3 Q C -1.762 174.207 176.000 -0.051 0.000 1.090 3 Q CA -0.976 54.785 55.803 -0.071 0.000 0.809 3 Q CB 3.148 31.867 28.738 -0.030 0.000 1.362 3 Q HN 0.629 nan 8.270 nan 0.000 0.431 4 L N 2.425 123.646 121.223 -0.003 0.000 2.343 4 L HA 0.477 4.817 4.340 0.000 0.000 0.278 4 L C -1.609 175.251 176.870 -0.017 0.000 0.996 4 L CA -0.444 54.384 54.840 -0.019 0.000 0.831 4 L CB 1.726 43.820 42.059 0.059 0.000 1.232 4 L HN 0.471 nan 8.230 nan 0.000 0.413 5 L N 4.995 126.176 121.223 -0.071 0.000 2.349 5 L HA 0.580 4.920 4.340 0.000 0.000 0.278 5 L C -0.107 176.716 176.870 -0.078 0.000 0.996 5 L CA -0.267 54.545 54.840 -0.045 0.000 0.825 5 L CB 1.269 43.306 42.059 -0.038 0.000 1.243 5 L HN 0.669 nan 8.230 nan 0.000 0.412 6 E N 2.937 123.120 120.200 -0.029 0.000 2.312 6 E HA 0.688 5.038 4.350 0.000 0.000 0.259 6 E C -0.888 175.710 176.600 -0.003 0.000 1.122 6 E CA -0.500 55.900 56.400 0.000 0.000 0.922 6 E CB 1.323 31.090 29.700 0.112 0.000 1.109 6 E HN 0.602 nan 8.360 nan 0.000 0.442 7 S N -1.447 114.252 115.700 -0.002 0.000 2.556 7 S HA 0.709 5.179 4.470 0.000 0.000 0.280 7 S C -0.364 174.203 174.600 -0.054 0.000 1.141 7 S CA -0.291 57.890 58.200 -0.031 0.000 0.883 7 S CB 1.444 64.617 63.200 -0.045 0.000 1.103 7 S HN 1.162 nan 8.310 nan 0.000 0.453 8 G N 1.283 110.043 108.800 -0.068 0.000 2.320 8 G HA2 0.562 4.522 3.960 0.000 0.000 0.297 8 G HA3 0.562 4.522 3.960 0.000 0.000 0.297 8 G C -3.347 171.500 174.900 -0.088 0.000 1.344 8 G CA -0.433 44.608 45.100 -0.098 0.000 0.851 8 G HN 0.819 nan 8.290 nan 0.000 0.567 9 P HA 0.288 nan 4.420 nan 0.000 0.269 9 P C 0.930 178.191 177.300 -0.065 0.000 1.215 9 P CA 0.630 63.687 63.100 -0.071 0.000 0.780 9 P CB 1.280 32.940 31.700 -0.067 0.000 0.898 10 G N 0.916 109.688 108.800 -0.048 0.000 2.539 10 G HA2 0.160 4.120 3.960 0.000 0.000 0.215 10 G HA3 0.160 4.120 3.960 0.000 0.000 0.215 10 G C 0.139 175.031 174.900 -0.013 0.000 1.141 10 G CA 0.121 45.196 45.100 -0.041 0.000 0.806 10 G HN 0.445 nan 8.290 nan 0.000 0.533 11 V N 0.493 120.410 119.914 0.006 0.000 2.680 11 V HA 0.632 4.753 4.120 0.000 0.000 0.309 11 V C -0.849 175.272 176.094 0.046 0.000 1.052 11 V CA -0.791 61.551 62.300 0.072 0.000 0.908 11 V CB 2.185 34.103 31.823 0.159 0.000 1.001 11 V HN -0.086 nan 8.190 nan 0.000 0.431 12 V N 3.701 123.646 119.914 0.052 0.000 2.569 12 V HA 0.389 4.509 4.120 0.000 0.000 0.301 12 V C -0.096 176.013 176.094 0.025 0.000 1.044 12 V CA -1.129 61.178 62.300 0.011 0.000 0.874 12 V CB 1.974 33.777 31.823 -0.033 0.000 1.002 12 V HN 0.825 nan 8.190 nan 0.000 0.424 13 K N 5.788 126.195 120.400 0.012 0.000 2.401 13 K HA 0.240 4.560 4.320 0.000 0.000 0.278 13 K C -2.360 174.235 176.600 -0.009 0.000 1.018 13 K CA -1.239 55.049 56.287 0.002 0.000 0.981 13 K CB 0.607 33.102 32.500 -0.007 0.000 0.933 13 K HN 0.391 nan 8.250 nan 0.000 0.477 14 P HA -0.159 nan 4.420 nan 0.000 0.267 14 P C 0.473 177.761 177.300 -0.019 0.000 1.201 14 P CA 0.578 63.670 63.100 -0.013 0.000 0.775 14 P CB 0.777 32.468 31.700 -0.015 0.000 0.854 15 S N -1.123 114.565 115.700 -0.019 0.000 2.608 15 S HA -0.216 4.254 4.470 0.000 0.000 0.256 15 S C 0.278 174.861 174.600 -0.028 0.000 1.270 15 S CA 1.307 59.494 58.200 -0.022 0.000 1.465 15 S CB -2.072 61.116 63.200 -0.020 0.000 1.833 15 S HN 0.639 nan 8.310 nan 0.000 0.641 16 E N 0.909 121.090 120.200 -0.031 0.000 2.602 16 E HA 0.510 4.860 4.350 0.000 0.000 0.255 16 E C -0.303 176.265 176.600 -0.053 0.000 1.268 16 E CA -0.219 56.158 56.400 -0.038 0.000 1.007 16 E CB 0.468 30.146 29.700 -0.036 0.000 1.208 16 E HN 0.325 nan 8.360 nan 0.000 0.584 17 T N 1.465 115.981 114.554 -0.064 0.000 2.758 17 T HA 0.287 4.637 4.350 0.000 0.000 0.285 17 T C -0.533 174.099 174.700 -0.113 0.000 0.981 17 T CA -0.587 61.461 62.100 -0.087 0.000 0.965 17 T CB 0.457 69.276 68.868 -0.081 0.000 0.927 17 T HN 0.179 nan 8.240 nan 0.000 0.448 18 L N 3.520 124.652 121.223 -0.151 0.000 2.371 18 L HA 0.603 4.943 4.340 0.000 0.000 0.272 18 L C -0.232 176.489 176.870 -0.248 0.000 1.124 18 L CA 0.498 55.214 54.840 -0.205 0.000 0.816 18 L CB 1.066 42.964 42.059 -0.269 0.000 1.129 18 L HN 0.509 nan 8.230 nan 0.000 0.448 19 S N 5.948 121.500 115.700 -0.247 0.000 2.774 19 S HA 0.581 5.051 4.470 0.000 0.000 0.297 19 S C -0.681 173.744 174.600 -0.292 0.000 1.143 19 S CA -0.499 57.548 58.200 -0.254 0.000 1.090 19 S CB 0.545 63.642 63.200 -0.170 0.000 1.019 19 S HN 0.545 nan 8.310 nan 0.000 0.482 20 L N 2.713 123.680 121.223 -0.426 0.000 2.325 20 L HA 0.664 5.004 4.340 0.000 0.000 0.278 20 L C -0.040 176.650 176.870 -0.301 0.000 1.023 20 L CA -0.398 54.185 54.840 -0.428 0.000 0.811 20 L CB 2.013 43.642 42.059 -0.717 0.000 1.249 20 L HN 0.455 nan 8.230 nan 0.000 0.431 21 T N 0.747 115.255 114.554 -0.077 0.000 2.893 21 T HA 0.328 4.678 4.350 0.000 0.000 0.291 21 T C -1.216 173.486 174.700 0.004 0.000 1.028 21 T CA -0.396 61.700 62.100 -0.006 0.000 0.995 21 T CB 1.938 70.760 68.868 -0.075 0.000 1.051 21 T HN 0.593 nan 8.240 nan 0.000 0.470 22 c N 3.096 121.537 118.600 -0.266 0.000 2.340 22 c HA 0.704 5.274 4.570 0.000 0.000 0.323 22 c C 0.107 173.880 174.090 -0.529 0.000 1.260 22 c CA -0.229 55.755 56.329 -0.574 0.000 1.464 22 c CB -0.281 41.367 42.510 -1.436 0.000 2.156 22 c HN 0.952 nan 8.230 nan 0.000 0.476 23 T N 5.306 119.673 114.554 -0.312 0.000 2.795 23 T HA 0.515 4.865 4.350 0.000 0.000 0.282 23 T C -0.052 174.519 174.700 -0.214 0.000 0.980 23 T CA -0.286 61.680 62.100 -0.223 0.000 1.012 23 T CB 1.247 70.035 68.868 -0.134 0.000 0.936 23 T HN 0.569 nan 8.240 nan 0.000 0.457 24 V N 2.552 122.345 119.914 -0.203 0.000 2.834 24 V HA 0.741 4.861 4.120 0.000 0.000 0.313 24 V C 0.139 176.176 176.094 -0.095 0.000 1.060 24 V CA -0.594 61.599 62.300 -0.179 0.000 0.989 24 V CB 2.050 33.711 31.823 -0.269 0.000 1.041 24 V HN 0.967 nan 8.190 nan 0.000 0.459 25 S N 0.342 115.999 115.700 -0.071 0.000 2.541 25 S HA 0.676 5.146 4.470 0.000 0.000 0.271 25 S C 0.570 175.144 174.600 -0.044 0.000 1.133 25 S CA 0.173 58.346 58.200 -0.045 0.000 0.876 25 S CB 1.657 64.831 63.200 -0.043 0.000 1.105 25 S HN 1.603 nan 8.310 nan 0.000 0.470 26 G N 0.575 109.362 108.800 -0.022 0.000 2.179 26 G HA2 0.090 4.050 3.960 0.000 0.000 0.260 26 G HA3 0.090 4.050 3.960 0.000 0.000 0.260 26 G C 0.058 174.960 174.900 0.003 0.000 0.977 26 G CA 0.249 45.336 45.100 -0.022 0.000 0.641 26 G HN 1.598 nan 8.290 nan 0.000 0.533 27 A N -1.187 121.658 122.820 0.042 0.000 2.604 27 A HA 0.809 5.129 4.320 0.000 0.000 0.295 27 A C -0.255 177.448 177.584 0.199 0.000 1.067 27 A CA 0.611 52.734 52.037 0.144 0.000 0.683 27 A CB 0.943 20.007 19.000 0.106 0.000 1.281 27 A HN 1.151 nan 8.150 nan 0.000 0.407 28 S N 0.569 116.432 115.700 0.272 0.000 2.465 28 S HA 0.317 4.787 4.470 0.000 0.000 0.279 28 S C 1.488 176.306 174.600 0.363 0.000 1.201 28 S CA -0.435 57.901 58.200 0.226 0.000 1.053 28 S CB 0.970 64.260 63.200 0.151 0.000 0.953 28 S HN 0.795 nan 8.310 nan 0.000 0.488 29 V N 4.631 124.716 119.914 0.285 0.000 2.380 29 V HA -0.219 3.901 4.120 0.000 0.000 0.251 29 V C 2.307 178.682 176.094 0.468 0.000 1.063 29 V CA 2.066 64.592 62.300 0.376 0.000 1.055 29 V CB -0.810 31.075 31.823 0.103 0.000 0.657 29 V HN 0.773 nan 8.190 nan 0.000 0.455 30 N N 0.703 119.563 118.700 0.266 0.000 2.289 30 N HA -0.130 4.610 4.740 0.000 0.000 0.184 30 N C 1.454 177.025 175.510 0.102 0.000 1.016 30 N CA 1.063 54.227 53.050 0.189 0.000 0.872 30 N CB -0.269 38.285 38.487 0.111 0.000 0.973 30 N HN 0.448 nan 8.380 nan 0.000 0.433 31 N N -0.765 117.956 118.700 0.034 0.000 2.461 31 N HA -0.011 4.729 4.740 0.000 0.000 0.188 31 N C -0.778 174.283 175.510 -0.747 0.000 1.134 31 N CA 0.458 53.314 53.050 -0.323 0.000 0.878 31 N CB 0.304 38.546 38.487 -0.409 0.000 0.972 31 N HN 0.308 nan 8.380 nan 0.000 0.456 32 Y N -1.331 118.887 120.300 -0.138 0.000 2.677 32 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 32 Y C -0.786 174.821 175.900 -0.489 0.000 1.154 32 Y CA -1.117 56.689 58.100 -0.490 0.000 1.070 32 Y CB 0.738 38.802 38.460 -0.659 0.000 1.294 32 Y HN -0.181 nan 8.280 nan 0.000 0.475 33 Y N -0.301 119.800 120.300 -0.332 0.000 2.377 33 Y HA 0.472 5.022 4.550 0.000 0.000 0.339 33 Y C -0.986 174.552 175.900 -0.602 0.000 1.011 33 Y CA -1.748 56.257 58.100 -0.159 0.000 1.093 33 Y CB 0.914 39.469 38.460 0.158 0.000 1.201 33 Y HN 0.509 nan 8.280 nan 0.000 0.455 34 W N -0.037 121.280 121.300 0.028 0.000 2.967 34 W HA 0.760 5.420 4.660 0.000 0.000 0.342 34 W C -0.223 176.105 176.519 -0.318 0.000 1.162 34 W CA -0.823 56.271 57.345 -0.419 0.000 1.085 34 W CB 1.656 30.215 29.460 -1.502 0.000 1.460 34 W HN 0.403 nan 8.180 nan 0.000 0.584 35 T N -0.341 114.093 114.554 -0.200 0.000 2.792 35 T HA 0.551 4.901 4.350 0.000 0.000 0.303 35 T C -2.411 172.123 174.700 -0.277 0.000 1.310 35 T CA -0.693 61.277 62.100 -0.216 0.000 1.007 35 T CB 0.626 69.217 68.868 -0.461 0.000 1.335 35 T HN 0.343 nan 8.240 nan 0.000 0.504 36 W N 1.537 122.774 121.300 -0.104 0.000 2.785 36 W HA 0.727 5.387 4.660 0.000 0.000 0.333 36 W C -1.112 175.381 176.519 -0.042 0.000 1.062 36 W CA -0.567 56.767 57.345 -0.018 0.000 1.233 36 W CB 1.972 31.446 29.460 0.024 0.000 1.413 36 W HN 0.443 nan 8.180 nan 0.000 0.489 37 V N 3.719 123.837 119.914 0.340 0.000 2.709 37 V HA 0.601 4.721 4.120 0.000 0.000 0.308 37 V C -0.329 175.999 176.094 0.391 0.000 1.062 37 V CA -1.349 61.161 62.300 0.350 0.000 0.901 37 V CB 1.804 33.879 31.823 0.419 0.000 1.003 37 V HN 0.589 nan 8.190 nan 0.000 0.425 38 R N 2.756 123.357 120.500 0.170 0.000 2.787 38 R HA 0.809 5.149 4.340 0.000 0.000 0.271 38 R C -0.667 175.661 176.300 0.047 0.000 0.993 38 R CA -0.907 55.116 56.100 -0.128 0.000 0.993 38 R CB 1.685 31.620 30.300 -0.608 0.000 1.155 38 R HN 0.645 nan 8.270 nan 0.000 0.486 39 Q N 1.223 121.014 119.800 -0.015 0.000 2.695 39 Q HA 0.347 4.687 4.340 0.000 0.000 0.246 39 Q C -2.546 173.454 176.000 -0.001 0.000 0.961 39 Q CA -2.166 53.687 55.803 0.084 0.000 0.708 39 Q CB 1.887 30.772 28.738 0.245 0.000 1.282 39 Q HN 0.432 nan 8.270 nan 0.000 0.482 40 P HA 0.147 nan 4.420 nan 0.000 0.270 40 P C -2.507 174.810 177.300 0.028 0.000 1.242 40 P CA -0.984 62.112 63.100 -0.006 0.000 0.768 40 P CB 0.421 32.123 31.700 0.002 0.000 0.820 41 P HA -0.013 nan 4.420 nan 0.000 0.260 41 P C 1.123 178.451 177.300 0.047 0.000 1.172 41 P CA 1.566 64.695 63.100 0.048 0.000 0.760 41 P CB 0.077 31.810 31.700 0.054 0.000 0.773 42 G N 2.808 111.637 108.800 0.047 0.000 2.493 42 G HA2 -0.196 3.764 3.960 0.000 0.000 0.206 42 G HA3 -0.196 3.764 3.960 0.000 0.000 0.206 42 G C 0.352 175.278 174.900 0.043 0.000 1.109 42 G CA -0.242 44.884 45.100 0.044 0.000 0.689 42 G HN 0.510 nan 8.290 nan 0.000 0.516 43 K N 0.395 120.822 120.400 0.044 0.000 2.760 43 K HA 0.599 4.919 4.320 0.000 0.000 0.285 43 K C 1.437 178.071 176.600 0.056 0.000 1.016 43 K CA -0.184 56.132 56.287 0.048 0.000 1.087 43 K CB 0.608 33.136 32.500 0.047 0.000 1.427 43 K HN 0.316 nan 8.250 nan 0.000 0.524 44 G N 0.102 108.941 108.800 0.065 0.000 3.374 44 G HA2 0.367 4.327 3.960 0.000 0.000 0.200 44 G HA3 0.367 4.327 3.960 0.000 0.000 0.200 44 G C -0.607 174.356 174.900 0.106 0.000 1.801 44 G CA -0.498 44.647 45.100 0.076 0.000 0.842 44 G HN 0.251 nan 8.290 nan 0.000 0.688 45 L N 0.294 121.594 121.223 0.129 0.000 2.346 45 L HA 0.608 4.948 4.340 0.000 0.000 0.274 45 L C -0.780 176.211 176.870 0.202 0.000 1.007 45 L CA -0.528 54.426 54.840 0.191 0.000 0.818 45 L CB 2.292 44.489 42.059 0.230 0.000 1.284 45 L HN 0.515 nan 8.230 nan 0.000 0.424 46 E N 1.878 122.215 120.200 0.228 0.000 2.265 46 E HA 0.137 4.487 4.350 0.000 0.000 0.262 46 E C -1.640 175.142 176.600 0.303 0.000 0.889 46 E CA -0.733 55.804 56.400 0.228 0.000 0.789 46 E CB 1.403 31.182 29.700 0.132 0.000 1.221 46 E HN 0.472 nan 8.360 nan 0.000 0.414 47 W N 7.401 128.807 121.300 0.178 0.000 2.381 47 W HA 0.198 4.858 4.660 0.000 0.000 0.321 47 W C -0.173 176.433 176.519 0.145 0.000 1.407 47 W CA -0.043 57.418 57.345 0.193 0.000 1.274 47 W CB 0.382 29.971 29.460 0.216 0.000 1.310 47 W HN 0.685 nan 8.180 nan 0.000 0.551 48 I N 4.853 125.177 120.570 -0.411 0.000 2.385 48 I HA 0.273 4.443 4.170 0.000 0.000 0.244 48 I C 1.534 177.072 176.117 -0.964 0.000 1.089 48 I CA 1.170 62.182 61.300 -0.478 0.000 1.410 48 I CB -0.539 37.355 38.000 -0.176 0.000 1.117 48 I HN 0.585 nan 8.210 nan 0.000 0.429 49 G N -0.248 107.837 108.800 -1.192 0.000 2.313 49 G HA2 0.224 4.184 3.960 0.000 0.000 0.296 49 G HA3 0.224 4.184 3.960 0.000 0.000 0.296 49 G C -1.937 172.827 174.900 -0.227 0.000 1.356 49 G CA -0.699 43.853 45.100 -0.912 0.000 0.833 49 G HN -0.023 nan 8.290 nan 0.000 0.552 50 N N -1.564 117.187 118.700 0.085 0.000 2.381 50 N HA 0.765 5.505 4.740 0.000 0.000 0.294 50 N C -1.297 174.096 175.510 -0.195 0.000 1.216 50 N CA -0.566 52.488 53.050 0.007 0.000 0.803 50 N CB 2.314 40.822 38.487 0.035 0.000 1.372 50 N HN 0.729 nan 8.380 nan 0.000 0.500 51 V N 1.366 121.114 119.914 -0.276 0.000 2.686 51 V HA 0.618 4.738 4.120 0.000 0.000 0.306 51 V C -1.689 174.324 176.094 -0.136 0.000 1.065 51 V CA -0.361 61.819 62.300 -0.201 0.000 0.894 51 V CB 0.719 32.616 31.823 0.123 0.000 1.004 51 V HN 0.600 nan 8.190 nan 0.000 0.424 52 Y N 3.319 123.762 120.300 0.239 0.000 2.773 52 Y HA 0.562 5.112 4.550 0.000 0.000 0.323 52 Y C 1.048 177.103 175.900 0.258 0.000 1.183 52 Y CA -0.923 57.344 58.100 0.279 0.000 1.144 52 Y CB 0.607 39.101 38.460 0.056 0.000 1.340 52 Y HN 0.639 nan 8.280 nan 0.000 0.531 53 D N -1.030 119.652 120.400 0.470 0.000 2.194 53 D HA -0.122 4.518 4.640 0.000 0.000 0.204 53 D C 1.593 178.030 176.300 0.227 0.000 0.964 53 D CA 1.501 55.673 54.000 0.287 0.000 0.846 53 D CB -0.874 40.057 40.800 0.220 0.000 0.962 53 D HN 0.401 nan 8.370 nan 0.000 0.490 54 S N -0.543 115.304 115.700 0.246 0.000 2.603 54 S HA 0.183 4.653 4.470 0.000 0.000 0.229 54 S C 1.937 176.640 174.600 0.172 0.000 0.972 54 S CA 0.548 58.849 58.200 0.167 0.000 0.935 54 S CB -0.905 62.364 63.200 0.116 0.000 0.769 54 S HN 0.601 nan 8.310 nan 0.000 0.536 55 G N 0.723 109.653 108.800 0.217 0.000 2.168 55 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 55 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 55 G C -0.223 174.766 174.900 0.148 0.000 0.997 55 G CA 0.310 45.507 45.100 0.162 0.000 0.708 55 G HN 0.614 nan 8.290 nan 0.000 0.520 56 D N 0.252 120.808 120.400 0.260 0.000 2.390 56 D HA 0.426 5.066 4.640 0.000 0.000 0.236 56 D C 0.806 177.162 176.300 0.094 0.000 1.189 56 D CA 1.175 55.308 54.000 0.222 0.000 0.887 56 D CB 0.464 41.464 40.800 0.332 0.000 1.198 56 D HN 0.080 nan 8.370 nan 0.000 0.444 57 T N 2.771 117.304 114.554 -0.035 0.000 2.929 57 T HA 0.332 4.682 4.350 0.000 0.000 0.331 57 T C -0.378 174.167 174.700 -0.259 0.000 1.120 57 T CA -0.755 61.141 62.100 -0.339 0.000 0.973 57 T CB 0.068 68.701 68.868 -0.392 0.000 1.036 57 T HN 0.192 nan 8.240 nan 0.000 0.502 58 N N 3.542 122.149 118.700 -0.156 0.000 2.851 58 N HA 0.262 5.002 4.740 0.000 0.000 0.248 58 N C -1.289 174.406 175.510 0.308 0.000 1.221 58 N CA -0.356 52.809 53.050 0.191 0.000 0.847 58 N CB 0.834 39.594 38.487 0.455 0.000 1.150 58 N HN 0.414 nan 8.380 nan 0.000 0.507 59 Y N -0.176 120.162 120.300 0.064 0.000 2.567 59 Y HA 0.347 4.897 4.550 0.000 0.000 0.333 59 Y C 0.932 176.754 175.900 -0.131 0.000 1.106 59 Y CA -1.608 56.363 58.100 -0.214 0.000 1.157 59 Y CB 0.669 39.045 38.460 -0.140 0.000 1.277 59 Y HN 0.224 nan 8.280 nan 0.000 0.490 60 N N 2.161 120.768 118.700 -0.155 0.000 2.497 60 N HA 0.113 4.853 4.740 0.000 0.000 0.268 60 N C -2.067 173.514 175.510 0.118 0.000 1.171 60 N CA -1.514 51.584 53.050 0.079 0.000 0.948 60 N CB 1.385 39.872 38.487 -0.001 0.000 1.069 60 N HN 0.245 nan 8.380 nan 0.000 0.460 61 P HA -0.110 nan 4.420 nan 0.000 0.219 61 P C 1.007 178.356 177.300 0.082 0.000 1.146 61 P CA 1.270 64.440 63.100 0.117 0.000 0.808 61 P CB 0.124 31.894 31.700 0.117 0.000 0.779 62 S N -2.175 113.571 115.700 0.077 0.000 2.603 62 S HA 0.041 4.511 4.470 0.000 0.000 0.229 62 S C 1.427 176.043 174.600 0.028 0.000 0.972 62 S CA 0.693 58.925 58.200 0.054 0.000 0.935 62 S CB -0.889 62.347 63.200 0.060 0.000 0.769 62 S HN 0.125 nan 8.310 nan 0.000 0.536 63 L N -0.399 120.832 121.223 0.014 0.000 3.017 63 L HA 0.246 4.586 4.340 0.000 0.000 0.265 63 L C 2.371 179.230 176.870 -0.018 0.000 1.128 63 L CA 0.478 55.303 54.840 -0.025 0.000 0.984 63 L CB -0.482 41.529 42.059 -0.081 0.000 1.464 63 L HN 0.327 nan 8.230 nan 0.000 0.556 64 S N 1.229 116.954 115.700 0.042 0.000 2.425 64 S HA -0.367 4.103 4.470 0.000 0.000 0.256 64 S C 2.213 176.865 174.600 0.087 0.000 1.101 64 S CA 2.788 61.062 58.200 0.124 0.000 1.188 64 S CB -0.337 62.943 63.200 0.133 0.000 1.085 64 S HN 0.630 nan 8.310 nan 0.000 0.439 65 S N 0.665 116.395 115.700 0.049 0.000 2.419 65 S HA -0.077 4.393 4.470 0.000 0.000 0.235 65 S C 1.576 176.182 174.600 0.009 0.000 1.019 65 S CA 1.253 59.473 58.200 0.033 0.000 0.982 65 S CB -0.412 62.802 63.200 0.023 0.000 0.789 65 S HN 0.750 nan 8.310 nan 0.000 0.490 66 R N -0.578 119.911 120.500 -0.018 0.000 2.476 66 R HA 0.488 4.828 4.340 0.000 0.000 0.276 66 R C -0.378 175.864 176.300 -0.097 0.000 0.941 66 R CA -0.325 55.746 56.100 -0.047 0.000 1.088 66 R CB 0.255 30.525 30.300 -0.049 0.000 1.216 66 R HN 0.326 nan 8.270 nan 0.000 0.533 67 L N 0.107 121.250 121.223 -0.132 0.000 2.360 67 L HA 0.541 4.881 4.340 0.000 0.000 0.271 67 L C -0.581 176.122 176.870 -0.279 0.000 1.057 67 L CA -0.033 54.639 54.840 -0.280 0.000 0.803 67 L CB 2.020 43.806 42.059 -0.455 0.000 1.207 67 L HN -0.099 nan 8.230 nan 0.000 0.445 68 S N 4.092 119.590 115.700 -0.336 0.000 2.653 68 S HA 0.602 5.072 4.470 0.000 0.000 0.268 68 S C -1.262 173.222 174.600 -0.193 0.000 1.153 68 S CA -0.663 57.433 58.200 -0.173 0.000 1.036 68 S CB 0.246 63.409 63.200 -0.062 0.000 1.103 68 S HN 0.586 nan 8.310 nan 0.000 0.466 69 L N 3.629 124.795 121.223 -0.095 0.000 2.334 69 L HA 0.894 5.234 4.340 0.000 0.000 0.270 69 L C 0.152 177.103 176.870 0.136 0.000 1.018 69 L CA -0.664 54.189 54.840 0.020 0.000 0.811 69 L CB 2.062 44.170 42.059 0.083 0.000 1.271 69 L HN 0.812 nan 8.230 nan 0.000 0.443 70 S N 1.332 117.137 115.700 0.175 0.000 2.636 70 S HA 0.668 5.138 4.470 0.000 0.000 0.268 70 S C -1.034 173.695 174.600 0.215 0.000 1.159 70 S CA -0.933 57.367 58.200 0.166 0.000 0.815 70 S CB 2.041 65.304 63.200 0.105 0.000 1.130 70 S HN 0.658 nan 8.310 nan 0.000 0.471 71 M N 1.546 121.252 119.600 0.177 0.000 2.457 71 M HA 0.566 5.046 4.480 0.000 0.000 0.300 71 M C -2.300 174.070 176.300 0.118 0.000 1.141 71 M CA -0.249 55.159 55.300 0.180 0.000 0.901 71 M CB 2.105 34.825 32.600 0.199 0.000 1.687 71 M HN 0.837 nan 8.290 nan 0.000 0.449 72 D N 2.772 123.227 120.400 0.092 0.000 2.420 72 D HA 0.197 4.837 4.640 0.000 0.000 0.255 72 D C 0.768 177.099 176.300 0.052 0.000 1.185 72 D CA -0.048 53.987 54.000 0.058 0.000 0.904 72 D CB 1.466 42.285 40.800 0.033 0.000 1.102 72 D HN 0.841 nan 8.370 nan 0.000 0.534 73 T N -0.138 114.453 114.554 0.061 0.000 2.833 73 T HA -0.208 4.142 4.350 0.000 0.000 0.269 73 T C 1.882 176.605 174.700 0.038 0.000 1.054 73 T CA 1.618 63.753 62.100 0.058 0.000 1.135 73 T CB -0.200 68.707 68.868 0.064 0.000 0.869 73 T HN 0.283 nan 8.240 nan 0.000 0.466 74 S N 2.057 117.774 115.700 0.029 0.000 2.402 74 S HA -0.028 4.442 4.470 0.000 0.000 0.229 74 S C 1.815 176.420 174.600 0.009 0.000 1.021 74 S CA 0.616 58.827 58.200 0.018 0.000 0.974 74 S CB -0.398 62.810 63.200 0.015 0.000 0.800 74 S HN 0.651 nan 8.310 nan 0.000 0.484 75 K N 0.765 121.168 120.400 0.005 0.000 2.358 75 K HA 0.279 4.599 4.320 0.000 0.000 0.197 75 K C 0.090 176.679 176.600 -0.018 0.000 1.025 75 K CA 0.130 56.411 56.287 -0.009 0.000 1.104 75 K CB -0.064 32.426 32.500 -0.016 0.000 0.855 75 K HN 0.363 nan 8.250 nan 0.000 0.531 76 N N 2.543 121.241 118.700 -0.003 0.000 2.725 76 N HA -0.206 4.534 4.740 0.000 0.000 0.251 76 N C -1.493 173.985 175.510 -0.054 0.000 1.031 76 N CA 0.819 53.863 53.050 -0.009 0.000 0.720 76 N CB -0.642 37.840 38.487 -0.009 0.000 0.930 76 N HN 0.337 nan 8.380 nan 0.000 0.543 77 Q N -0.281 119.495 119.800 -0.040 0.000 2.495 77 Q HA 0.679 5.019 4.340 0.000 0.000 0.287 77 Q C -0.825 175.192 176.000 0.027 0.000 1.078 77 Q CA -0.992 54.754 55.803 -0.094 0.000 0.793 77 Q CB 1.397 30.063 28.738 -0.119 0.000 1.459 77 Q HN 0.271 nan 8.270 nan 0.000 0.422 78 F N -1.743 118.117 119.950 -0.150 0.000 2.576 78 F HA 0.905 5.432 4.527 0.000 0.000 0.313 78 F C -0.711 175.197 175.800 0.179 0.000 1.078 78 F CA -0.686 57.298 58.000 -0.026 0.000 0.921 78 F CB 1.765 40.694 39.000 -0.119 0.000 1.232 78 F HN 0.446 nan 8.300 nan 0.000 0.459 79 S N 2.156 118.059 115.700 0.339 0.000 2.732 79 S HA 0.792 5.262 4.470 0.000 0.000 0.293 79 S C -1.645 172.975 174.600 0.034 0.000 1.159 79 S CA -0.954 57.369 58.200 0.205 0.000 0.847 79 S CB 2.079 65.281 63.200 0.003 0.000 1.169 79 S HN 0.989 nan 8.310 nan 0.000 0.501 80 L N 1.254 122.223 121.223 -0.424 0.000 2.409 80 L HA 0.717 5.057 4.340 0.000 0.000 0.272 80 L C -0.947 175.632 176.870 -0.484 0.000 0.980 80 L CA -0.503 53.929 54.840 -0.679 0.000 0.826 80 L CB 1.635 42.815 42.059 -1.465 0.000 1.268 80 L HN 0.733 nan 8.230 nan 0.000 0.407 81 R N 4.479 124.763 120.500 -0.360 0.000 2.562 81 R HA 0.875 5.215 4.340 0.000 0.000 0.298 81 R C -1.745 174.394 176.300 -0.268 0.000 0.961 81 R CA -0.454 55.483 56.100 -0.271 0.000 0.881 81 R CB 2.003 32.198 30.300 -0.175 0.000 1.159 81 R HN 0.606 nan 8.270 nan 0.000 0.450 82 V N -0.825 119.069 119.914 -0.033 0.000 3.088 82 V HA 0.524 4.644 4.120 0.000 0.000 0.272 82 V C -0.995 175.095 176.094 -0.006 0.000 1.611 82 V CA -0.606 61.682 62.300 -0.020 0.000 0.990 82 V CB 1.229 33.036 31.823 -0.027 0.000 1.234 82 V HN 0.984 nan 8.190 nan 0.000 0.453 83 T N -0.058 114.500 114.554 0.007 0.000 2.831 83 T HA 0.851 5.201 4.350 0.000 0.000 0.287 83 T C 1.165 175.879 174.700 0.024 0.000 1.070 83 T CA -0.055 62.051 62.100 0.010 0.000 1.010 83 T CB 1.744 70.617 68.868 0.008 0.000 1.264 83 T HN 2.222 nan 8.240 nan 0.000 0.532 84 A N 0.193 123.027 122.820 0.022 0.000 2.076 84 A HA 0.246 4.566 4.320 0.000 0.000 0.220 84 A C 2.389 179.997 177.584 0.041 0.000 1.160 84 A CA 1.855 53.912 52.037 0.034 0.000 0.653 84 A CB -1.452 17.563 19.000 0.024 0.000 0.801 84 A HN 1.350 nan 8.150 nan 0.000 0.455 85 A N -0.624 122.216 122.820 0.034 0.000 2.168 85 A HA -0.045 4.275 4.320 0.000 0.000 0.215 85 A C 1.376 178.987 177.584 0.045 0.000 1.152 85 A CA 1.292 53.350 52.037 0.035 0.000 0.716 85 A CB -0.222 18.794 19.000 0.027 0.000 0.794 85 A HN 0.463 nan 8.150 nan 0.000 0.465 86 D N -0.328 120.108 120.400 0.060 0.000 2.339 86 D HA 0.025 4.665 4.640 0.000 0.000 0.217 86 D C -0.048 176.342 176.300 0.151 0.000 1.050 86 D CA 0.398 54.459 54.000 0.103 0.000 0.856 86 D CB 0.019 40.877 40.800 0.097 0.000 0.922 86 D HN 0.176 nan 8.370 nan 0.000 0.518 87 T N 1.555 116.174 114.554 0.107 0.000 2.853 87 T HA 0.433 4.783 4.350 0.000 0.000 0.298 87 T C 0.190 174.938 174.700 0.081 0.000 0.978 87 T CA 0.072 62.245 62.100 0.122 0.000 1.152 87 T CB 0.907 69.837 68.868 0.103 0.000 0.914 87 T HN 0.171 nan 8.240 nan 0.000 0.539 88 A N 2.747 125.626 122.820 0.099 0.000 2.489 88 A HA 0.584 4.904 4.320 0.000 0.000 0.293 88 A C -0.141 177.425 177.584 -0.030 0.000 1.004 88 A CA -0.883 51.127 52.037 -0.046 0.000 0.626 88 A CB 0.576 19.432 19.000 -0.241 0.000 1.345 88 A HN 0.672 nan 8.150 nan 0.000 0.447 89 T N 0.525 115.015 114.554 -0.107 0.000 2.749 89 T HA 0.600 4.950 4.350 0.000 0.000 0.295 89 T C -1.100 173.427 174.700 -0.288 0.000 0.936 89 T CA 0.230 62.246 62.100 -0.139 0.000 1.060 89 T CB -0.418 68.330 68.868 -0.201 0.000 0.904 89 T HN 0.447 nan 8.240 nan 0.000 0.500 90 Y N 4.165 124.344 120.300 -0.201 0.000 2.330 90 Y HA 0.517 5.067 4.550 0.000 0.000 0.336 90 Y C -0.350 175.537 175.900 -0.021 0.000 1.036 90 Y CA -0.822 57.258 58.100 -0.034 0.000 1.125 90 Y CB 1.043 39.530 38.460 0.044 0.000 1.194 90 Y HN 0.611 nan 8.280 nan 0.000 0.469 91 Y N 1.473 122.057 120.300 0.474 0.000 2.468 91 Y HA 0.597 5.147 4.550 0.000 0.000 0.342 91 Y C 0.049 176.081 175.900 0.219 0.000 1.021 91 Y CA -1.361 56.972 58.100 0.389 0.000 1.079 91 Y CB 1.349 40.117 38.460 0.513 0.000 1.226 91 Y HN 0.674 nan 8.280 nan 0.000 0.460 92 c N 0.540 119.175 118.600 0.060 0.000 2.529 92 c HA 1.052 5.622 4.570 0.000 0.000 0.329 92 c C -0.050 173.940 174.090 -0.165 0.000 1.194 92 c CA -0.732 55.313 56.329 -0.474 0.000 1.779 92 c CB 0.502 42.318 42.510 -1.157 0.000 2.322 92 c HN 1.093 nan 8.230 nan 0.000 0.500 93 A N 1.870 124.571 122.820 -0.198 0.000 2.557 93 A HA 0.861 5.181 4.320 0.000 0.000 0.292 93 A C -1.178 176.409 177.584 0.005 0.000 1.139 93 A CA -0.795 51.130 52.037 -0.187 0.000 0.665 93 A CB 1.085 19.569 19.000 -0.861 0.000 1.285 93 A HN 1.045 nan 8.150 nan 0.000 0.433 94 R N 0.033 120.537 120.500 0.007 0.000 2.312 94 R HA 0.407 4.747 4.340 0.000 0.000 0.311 94 R C -1.541 174.768 176.300 0.015 0.000 1.004 94 R CA -0.428 55.584 56.100 -0.147 0.000 0.902 94 R CB 0.659 30.842 30.300 -0.195 0.000 1.073 94 R HN 0.713 nan 8.270 nan 0.000 0.457 95 Y N 5.310 125.547 120.300 -0.104 0.000 2.691 95 Y HA 0.144 4.694 4.550 0.000 0.000 0.338 95 Y C -0.835 175.224 175.900 0.265 0.000 1.148 95 Y CA -1.134 57.088 58.100 0.203 0.000 1.430 95 Y CB -0.657 37.951 38.460 0.247 0.000 1.303 95 Y HN 0.571 nan 8.280 nan 0.000 0.499 96 H N 5.702 124.899 119.070 0.212 0.000 2.975 96 H HA 0.399 4.955 4.556 0.000 0.000 0.303 96 H C -0.572 174.735 175.328 -0.035 0.000 1.023 96 H CA 0.465 56.540 56.048 0.045 0.000 1.473 96 H CB 0.210 30.008 29.762 0.061 0.000 1.498 96 H HN 0.738 nan 8.280 nan 0.000 0.549 97 R N 2.784 123.130 120.500 -0.256 0.000 2.771 97 R HA 0.260 4.600 4.340 0.000 0.000 0.274 97 R C -1.411 174.775 176.300 -0.190 0.000 0.987 97 R CA -0.906 55.025 56.100 -0.282 0.000 0.908 97 R CB 1.438 31.570 30.300 -0.279 0.000 1.213 97 R HN 0.706 nan 8.270 nan 0.000 0.468 98 H N 4.097 123.044 119.070 -0.205 0.000 2.547 98 H HA 0.134 4.690 4.556 0.000 0.000 0.342 98 H C -0.126 175.188 175.328 -0.023 0.000 1.048 98 H CA -0.660 55.338 56.048 -0.083 0.000 1.204 98 H CB 0.953 30.625 29.762 -0.149 0.000 1.493 98 H HN 0.601 nan 8.280 nan 0.000 0.511 99 F N 4.015 123.731 119.950 -0.391 0.000 2.443 99 F HA 0.116 4.643 4.527 0.000 0.000 0.362 99 F C -1.335 174.416 175.800 -0.082 0.000 1.253 99 F CA -0.499 57.370 58.000 -0.217 0.000 1.417 99 F CB -1.308 37.549 39.000 -0.238 0.000 1.577 99 F HN 0.104 nan 8.300 nan 0.000 0.627 100 F N 2.645 122.716 119.950 0.201 0.000 2.310 100 F HA 0.248 4.775 4.527 0.000 0.000 0.365 100 F C 1.059 176.969 175.800 0.184 0.000 1.080 100 F CA -2.125 55.929 58.000 0.089 0.000 1.187 100 F CB 0.205 39.142 39.000 -0.105 0.000 1.465 100 F HN 0.229 nan 8.300 nan 0.000 0.496 101 D N 0.542 121.093 120.400 0.251 0.000 2.305 101 D HA -0.091 4.549 4.640 0.000 0.000 0.206 101 D C -0.215 176.076 176.300 -0.015 0.000 0.974 101 D CA 0.710 54.749 54.000 0.065 0.000 0.871 101 D CB -0.053 40.620 40.800 -0.211 0.000 0.947 101 D HN 0.221 nan 8.370 nan 0.000 0.516 102 Y N -0.611 119.796 120.300 0.178 0.000 2.350 102 Y HA 0.444 4.994 4.550 0.000 0.000 0.338 102 Y C -0.755 175.286 175.900 0.234 0.000 0.961 102 Y CA -1.076 57.146 58.100 0.203 0.000 1.100 102 Y CB 1.253 39.774 38.460 0.102 0.000 1.179 102 Y HN -0.200 nan 8.280 nan 0.000 0.454 103 W N 1.183 122.626 121.300 0.239 0.000 2.761 103 W HA 0.699 5.359 4.660 0.000 0.000 0.340 103 W C 0.346 176.969 176.519 0.173 0.000 1.072 103 W CA -1.184 56.267 57.345 0.175 0.000 1.215 103 W CB 1.639 31.150 29.460 0.085 0.000 1.420 103 W HN 0.688 nan 8.180 nan 0.000 0.519 104 G N 0.903 109.956 108.800 0.421 0.000 2.580 104 G HA2 0.282 4.242 3.960 0.000 0.000 0.278 104 G HA3 0.282 4.242 3.960 0.000 0.000 0.278 104 G C 0.424 175.566 174.900 0.403 0.000 1.212 104 G CA -0.674 44.610 45.100 0.306 0.000 0.939 104 G HN 0.590 nan 8.290 nan 0.000 0.513 105 R N -0.126 120.545 120.500 0.285 0.000 2.299 105 R HA 0.224 4.564 4.340 0.000 0.000 0.197 105 R C 1.354 177.848 176.300 0.324 0.000 0.971 105 R CA 0.631 56.904 56.100 0.290 0.000 1.030 105 R CB -0.229 30.169 30.300 0.163 0.000 0.932 105 R HN 0.942 nan 8.270 nan 0.000 0.477 106 G N 1.076 110.036 108.800 0.266 0.000 2.787 106 G HA2 -0.250 3.710 3.960 0.000 0.000 0.685 106 G HA3 -0.250 3.710 3.960 0.000 0.000 0.685 106 G C -0.335 174.541 174.900 -0.040 0.000 1.437 106 G CA -0.282 44.795 45.100 -0.039 0.000 0.872 106 G HN 0.244 nan 8.290 nan 0.000 0.566 107 T N -1.996 112.523 114.554 -0.058 0.000 2.916 107 T HA 0.608 4.958 4.350 0.000 0.000 0.298 107 T C -0.458 174.242 174.700 0.000 0.000 1.031 107 T CA -0.631 61.460 62.100 -0.014 0.000 0.993 107 T CB 2.023 70.897 68.868 0.010 0.000 1.045 107 T HN 1.776 nan 8.240 nan 0.000 0.454 108 L N 3.418 124.638 121.223 -0.005 0.000 2.313 108 L HA 0.601 4.941 4.340 0.000 0.000 0.282 108 L C -0.750 176.149 176.870 0.048 0.000 1.092 108 L CA -0.228 54.624 54.840 0.020 0.000 0.831 108 L CB 0.514 42.568 42.059 -0.008 0.000 1.159 108 L HN 0.668 nan 8.230 nan 0.000 0.442 109 V N 4.858 124.847 119.914 0.126 0.000 2.328 109 V HA 0.410 4.530 4.120 0.000 0.000 0.278 109 V C 0.148 176.316 176.094 0.122 0.000 1.021 109 V CA -0.449 61.909 62.300 0.097 0.000 0.838 109 V CB 1.266 33.128 31.823 0.065 0.000 0.999 109 V HN 0.846 nan 8.190 nan 0.000 0.447 110 T N 4.637 119.250 114.554 0.099 0.000 2.758 110 T HA 0.405 4.755 4.350 0.000 0.000 0.285 110 T C -0.063 174.728 174.700 0.151 0.000 0.981 110 T CA -0.340 61.848 62.100 0.146 0.000 0.965 110 T CB 1.467 70.451 68.868 0.193 0.000 0.927 110 T HN 0.309 nan 8.240 nan 0.000 0.448 111 V N 3.947 123.938 119.914 0.128 0.000 2.372 111 V HA 0.575 4.696 4.120 0.000 0.000 0.261 111 V C 0.344 176.495 176.094 0.095 0.000 1.055 111 V CA -0.155 62.199 62.300 0.091 0.000 0.930 111 V CB 0.487 32.345 31.823 0.059 0.000 1.031 111 V HN 0.936 nan 8.190 nan 0.000 0.479 112 S N 3.099 118.859 115.700 0.100 0.000 2.535 112 S HA 0.366 4.836 4.470 0.000 0.000 0.272 112 S C 0.656 175.221 174.600 -0.059 0.000 1.149 112 S CA -0.271 57.939 58.200 0.016 0.000 0.888 112 S CB 2.296 65.522 63.200 0.043 0.000 1.110 112 S HN 0.531 nan 8.310 nan 0.000 0.463 113 S N 2.102 117.721 115.700 -0.136 0.000 2.496 113 S HA 0.281 4.751 4.470 0.000 0.000 0.224 113 S C 1.082 175.544 174.600 -0.229 0.000 0.996 113 S CA 0.423 58.543 58.200 -0.134 0.000 0.927 113 S CB -0.349 62.784 63.200 -0.111 0.000 0.774 113 S HN 1.079 nan 8.310 nan 0.000 0.524 114 A N 1.987 124.529 122.820 -0.464 0.000 2.587 114 A HA 0.256 4.576 4.320 0.000 0.000 0.233 114 A C 0.498 177.794 177.584 -0.480 0.000 1.049 114 A CA 0.201 51.809 52.037 -0.714 0.000 0.754 114 A CB 0.070 18.113 19.000 -1.596 0.000 0.977 114 A HN 0.273 nan 8.150 nan 0.000 0.509 115 S N 0.997 116.559 115.700 -0.231 0.000 2.554 115 S HA 0.373 4.843 4.470 0.000 0.000 0.278 115 S C 0.492 175.211 174.600 0.198 0.000 1.242 115 S CA -0.395 57.806 58.200 0.002 0.000 1.051 115 S CB 0.870 64.071 63.200 0.001 0.000 0.986 115 S HN 0.790 nan 8.310 nan 0.000 0.502 116 T N 4.056 118.786 114.554 0.293 0.000 2.905 116 T HA 0.107 4.457 4.350 0.000 0.000 0.299 116 T C 0.089 174.954 174.700 0.275 0.000 1.024 116 T CA 0.611 62.922 62.100 0.352 0.000 1.151 116 T CB -0.123 68.868 68.868 0.205 0.000 0.987 116 T HN 0.515 nan 8.240 nan 0.000 0.535 117 K N 1.518 122.126 120.400 0.347 0.000 2.542 117 K HA 0.535 4.855 4.320 0.000 0.000 0.259 117 K C -0.094 176.656 176.600 0.249 0.000 0.932 117 K CA -0.772 55.663 56.287 0.246 0.000 0.820 117 K CB 1.645 34.252 32.500 0.178 0.000 1.345 117 K HN 0.706 nan 8.250 nan 0.000 0.432 118 G N 3.221 112.125 108.800 0.174 0.000 2.476 118 G HA2 0.386 4.346 3.960 0.000 0.000 0.269 118 G HA3 0.386 4.346 3.960 0.000 0.000 0.269 118 G C -2.431 172.470 174.900 0.002 0.000 1.195 118 G CA -1.043 44.122 45.100 0.107 0.000 0.843 118 G HN 0.436 nan 8.290 nan 0.000 0.545 119 P HA 0.273 nan 4.420 nan 0.000 0.278 119 P C -0.601 176.611 177.300 -0.145 0.000 1.258 119 P CA -0.431 62.606 63.100 -0.105 0.000 0.811 119 P CB 1.589 33.120 31.700 -0.282 0.000 1.063 120 S N 0.294 115.871 115.700 -0.205 0.000 2.474 120 S HA 0.351 4.821 4.470 0.000 0.000 0.321 120 S C -0.046 174.179 174.600 -0.624 0.000 1.080 120 S CA -0.666 57.300 58.200 -0.389 0.000 1.106 120 S CB 0.627 63.582 63.200 -0.408 0.000 0.984 120 S HN 0.417 nan 8.310 nan 0.000 0.464 121 V N 2.830 122.429 119.914 -0.524 0.000 2.407 121 V HA 0.756 4.876 4.120 0.000 0.000 0.278 121 V C -1.221 174.604 176.094 -0.449 0.000 1.037 121 V CA -0.334 61.714 62.300 -0.420 0.000 0.900 121 V CB 0.225 31.914 31.823 -0.224 0.000 0.983 121 V HN 0.562 nan 8.190 nan 0.000 0.459 122 F N 6.123 126.087 119.950 0.023 0.000 2.538 122 F HA 0.787 5.314 4.527 0.000 0.000 0.325 122 F C -2.196 173.634 175.800 0.051 0.000 1.066 122 F CA -2.723 55.297 58.000 0.034 0.000 0.946 122 F CB 2.187 41.209 39.000 0.035 0.000 1.199 122 F HN 0.419 nan 8.300 nan 0.000 0.473 123 P HA 0.329 nan 4.420 nan 0.000 0.290 123 P C -0.979 176.424 177.300 0.171 0.000 1.276 123 P CA -0.280 62.938 63.100 0.197 0.000 0.808 123 P CB 1.548 33.346 31.700 0.164 0.000 0.966 124 L N 2.489 123.816 121.223 0.173 0.000 2.407 124 L HA 0.412 4.752 4.340 0.000 0.000 0.261 124 L C 0.954 177.884 176.870 0.100 0.000 1.108 124 L CA -0.770 54.147 54.840 0.127 0.000 0.995 124 L CB 0.307 42.446 42.059 0.133 0.000 1.349 124 L HN 0.371 nan 8.230 nan 0.000 0.423 125 A N 4.402 127.271 122.820 0.082 0.000 2.477 125 A HA 0.426 4.746 4.320 0.000 0.000 0.246 125 A C -2.067 175.535 177.584 0.029 0.000 1.078 125 A CA -0.861 51.213 52.037 0.062 0.000 0.770 125 A CB -0.353 18.682 19.000 0.059 0.000 1.011 125 A HN 0.344 nan 8.150 nan 0.000 0.494 126 P HA 0.257 nan 4.420 nan 0.000 0.271 126 P C -0.244 177.055 177.300 -0.002 0.000 1.216 126 P CA 0.166 63.255 63.100 -0.017 0.000 0.776 126 P CB 1.183 32.853 31.700 -0.050 0.000 0.881 127 S N 0.124 115.821 115.700 -0.006 0.000 2.757 127 S HA 0.267 4.737 4.470 0.000 0.000 0.285 127 S C 1.129 175.727 174.600 -0.004 0.000 1.196 127 S CA 0.025 58.225 58.200 -0.000 0.000 0.856 127 S CB 0.265 63.467 63.200 0.004 0.000 1.212 127 S HN 0.378 nan 8.310 nan 0.000 0.516 128 S N 0.535 116.234 115.700 -0.001 0.000 2.442 128 S HA -0.024 4.446 4.470 0.000 0.000 0.236 128 S C 1.231 175.828 174.600 -0.004 0.000 1.007 128 S CA 0.560 58.759 58.200 -0.003 0.000 0.965 128 S CB -0.534 62.665 63.200 -0.001 0.000 0.773 128 S HN 0.578 nan 8.310 nan 0.000 0.504 129 K N 1.833 122.230 120.400 -0.004 0.000 2.418 129 K HA 0.148 4.468 4.320 0.000 0.000 0.195 129 K C 1.439 178.035 176.600 -0.007 0.000 1.035 129 K CA 0.898 57.182 56.287 -0.005 0.000 1.003 129 K CB -0.048 32.450 32.500 -0.004 0.000 0.793 129 K HN 0.650 nan 8.250 nan 0.000 0.494 130 S N -0.684 115.010 115.700 -0.009 0.000 2.754 130 S HA 0.199 4.669 4.470 0.000 0.000 0.247 130 S C 0.089 174.677 174.600 -0.020 0.000 1.031 130 S CA -0.679 57.513 58.200 -0.013 0.000 1.014 130 S CB 0.402 63.593 63.200 -0.015 0.000 0.918 130 S HN -0.122 nan 8.310 nan 0.000 0.519 131 T N 1.822 116.367 114.554 -0.016 0.000 2.863 131 T HA 0.719 5.069 4.350 0.000 0.000 0.285 131 T C -1.018 173.675 174.700 -0.012 0.000 1.009 131 T CA -0.550 61.539 62.100 -0.018 0.000 0.989 131 T CB 1.754 70.612 68.868 -0.016 0.000 1.004 131 T HN 0.227 nan 8.240 nan 0.000 0.455 132 S N 1.474 117.166 115.700 -0.013 0.000 2.649 132 S HA 0.630 5.100 4.470 0.000 0.000 0.274 132 S C 0.437 175.031 174.600 -0.009 0.000 1.176 132 S CA 0.480 58.674 58.200 -0.009 0.000 0.988 132 S CB 0.360 63.556 63.200 -0.007 0.000 1.071 132 S HN 1.417 nan 8.310 nan 0.000 0.478 133 G N 4.036 112.832 108.800 -0.007 0.000 2.556 133 G HA2 -0.177 3.783 3.960 0.000 0.000 0.283 133 G HA3 -0.177 3.783 3.960 0.000 0.000 0.283 133 G C 0.710 175.606 174.900 -0.007 0.000 1.177 133 G CA 0.229 45.325 45.100 -0.006 0.000 0.978 133 G HN 1.808 nan 8.290 nan 0.000 0.554 134 G N -0.242 108.553 108.800 -0.008 0.000 3.434 134 G HA2 0.497 4.457 3.960 0.000 0.000 0.258 134 G HA3 0.497 4.457 3.960 0.000 0.000 0.258 134 G C 0.317 175.208 174.900 -0.015 0.000 1.128 134 G CA 1.331 46.426 45.100 -0.008 0.000 0.792 134 G HN 0.933 nan 8.290 nan 0.000 0.539 135 T N 0.691 115.233 114.554 -0.020 0.000 2.807 135 T HA 0.605 4.955 4.350 0.000 0.000 0.279 135 T C -0.436 174.239 174.700 -0.042 0.000 0.993 135 T CA -0.246 61.834 62.100 -0.033 0.000 0.970 135 T CB 1.892 70.743 68.868 -0.030 0.000 0.950 135 T HN 0.001 nan 8.240 nan 0.000 0.441 136 S N 1.653 117.313 115.700 -0.066 0.000 2.526 136 S HA 0.797 5.267 4.470 0.000 0.000 0.293 136 S C -0.440 174.090 174.600 -0.117 0.000 1.092 136 S CA -0.858 57.296 58.200 -0.077 0.000 0.980 136 S CB 1.764 64.919 63.200 -0.076 0.000 1.048 136 S HN 0.935 nan 8.310 nan 0.000 0.483 137 A N 2.166 124.929 122.820 -0.094 0.000 2.324 137 A HA 0.899 5.219 4.320 0.000 0.000 0.330 137 A C -0.714 176.800 177.584 -0.117 0.000 1.165 137 A CA -0.624 51.348 52.037 -0.109 0.000 0.813 137 A CB 0.216 19.189 19.000 -0.045 0.000 1.197 137 A HN 0.847 nan 8.150 nan 0.000 0.484 138 L N -0.565 120.554 121.223 -0.174 0.000 2.502 138 L HA 1.093 5.433 4.340 0.000 0.000 0.253 138 L C 0.079 176.899 176.870 -0.083 0.000 1.070 138 L CA 0.050 54.818 54.840 -0.120 0.000 0.871 138 L CB 1.266 43.214 42.059 -0.185 0.000 1.487 138 L HN 1.364 nan 8.230 nan 0.000 0.408 139 G N -1.615 107.269 108.800 0.140 0.000 2.435 139 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 139 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 139 G C -2.001 173.219 174.900 0.534 0.000 1.240 139 G CA -0.078 45.278 45.100 0.425 0.000 0.872 139 G HN 0.842 nan 8.290 nan 0.000 0.480 140 c N -0.634 118.221 118.600 0.424 0.000 2.782 140 c HA 0.665 5.235 4.570 0.000 0.000 0.328 140 c C -0.794 173.395 174.090 0.166 0.000 1.145 140 c CA -0.556 55.903 56.329 0.217 0.000 1.358 140 c CB 0.859 43.390 42.510 0.034 0.000 1.841 140 c HN 0.804 nan 8.230 nan 0.000 0.477 141 L N 4.268 125.581 121.223 0.151 0.000 2.262 141 L HA 0.610 4.950 4.340 0.000 0.000 0.288 141 L C -0.429 176.473 176.870 0.054 0.000 1.035 141 L CA 0.195 55.124 54.840 0.149 0.000 0.820 141 L CB 1.007 43.208 42.059 0.236 0.000 1.204 141 L HN 0.535 nan 8.230 nan 0.000 0.424 142 V N 6.011 125.950 119.914 0.041 0.000 2.284 142 V HA 0.319 4.440 4.120 0.000 0.000 0.260 142 V C 0.324 176.483 176.094 0.109 0.000 1.084 142 V CA -0.523 61.757 62.300 -0.033 0.000 0.894 142 V CB 0.166 31.920 31.823 -0.115 0.000 1.119 142 V HN 0.718 nan 8.190 nan 0.000 0.484 143 K N 3.303 123.737 120.400 0.057 0.000 2.164 143 K HA 0.341 4.661 4.320 0.000 0.000 0.258 143 K C -0.525 176.160 176.600 0.142 0.000 0.951 143 K CA -0.533 55.841 56.287 0.145 0.000 0.844 143 K CB 0.922 33.534 32.500 0.187 0.000 1.099 143 K HN 0.643 nan 8.250 nan 0.000 0.435 144 D N 2.574 123.062 120.400 0.146 0.000 3.133 144 D HA -0.225 4.416 4.640 0.000 0.000 0.239 144 D C -1.292 175.091 176.300 0.138 0.000 1.136 144 D CA 1.234 55.288 54.000 0.090 0.000 0.898 144 D CB -1.224 39.619 40.800 0.072 0.000 0.959 144 D HN 0.525 nan 8.370 nan 0.000 0.415 145 Y N -1.038 119.273 120.300 0.019 0.000 2.553 145 Y HA 0.791 5.341 4.550 0.000 0.000 0.347 145 Y C -1.494 174.510 175.900 0.175 0.000 1.019 145 Y CA -1.751 56.324 58.100 -0.041 0.000 1.032 145 Y CB 1.642 39.905 38.460 -0.328 0.000 1.284 145 Y HN -0.009 nan 8.280 nan 0.000 0.466 146 F N 4.753 124.776 119.950 0.121 0.000 2.615 146 F HA 0.768 5.295 4.527 0.000 0.000 0.312 146 F C -3.025 173.020 175.800 0.409 0.000 1.119 146 F CA -2.030 56.102 58.000 0.220 0.000 0.979 146 F CB 2.656 41.690 39.000 0.057 0.000 1.266 146 F HN 0.465 nan 8.300 nan 0.000 0.444 147 P HA 0.287 nan 4.420 nan 0.000 0.336 147 P C -1.089 176.147 177.300 -0.107 0.000 1.288 147 P CA -0.262 62.156 63.100 -1.135 0.000 0.766 147 P CB 1.413 32.212 31.700 -1.501 0.000 1.461 148 E N 0.050 120.088 120.200 -0.270 0.000 2.371 148 E HA 0.304 4.654 4.350 0.000 0.000 0.257 148 E C -1.794 174.768 176.600 -0.063 0.000 1.134 148 E CA -1.079 55.218 56.400 -0.173 0.000 0.919 148 E CB 0.019 29.461 29.700 -0.429 0.000 1.025 148 E HN 0.437 nan 8.360 nan 0.000 0.438 149 P HA 0.333 nan 4.420 nan 0.000 0.292 149 P C -1.176 176.188 177.300 0.107 0.000 1.311 149 P CA -0.649 62.477 63.100 0.042 0.000 0.995 149 P CB 1.685 33.371 31.700 -0.024 0.000 1.387 150 V N -2.730 117.193 119.914 0.015 0.000 2.823 150 V HA 0.857 4.977 4.120 0.000 0.000 0.312 150 V C -0.168 175.872 176.094 -0.091 0.000 1.072 150 V CA -0.653 61.583 62.300 -0.107 0.000 0.937 150 V CB 1.187 32.721 31.823 -0.481 0.000 1.013 150 V HN 0.798 nan 8.190 nan 0.000 0.430 151 T N 0.536 115.036 114.554 -0.090 0.000 2.912 151 T HA 0.873 5.223 4.350 0.000 0.000 0.288 151 T C -0.583 174.055 174.700 -0.102 0.000 1.030 151 T CA -0.751 61.306 62.100 -0.072 0.000 1.020 151 T CB 1.780 70.615 68.868 -0.055 0.000 1.056 151 T HN 0.915 nan 8.240 nan 0.000 0.480 152 V N 1.695 121.557 119.914 -0.086 0.000 2.962 152 V HA 0.899 5.019 4.120 0.000 0.000 0.313 152 V C -0.302 175.720 176.094 -0.121 0.000 1.099 152 V CA -0.761 61.452 62.300 -0.144 0.000 0.971 152 V CB 2.110 33.858 31.823 -0.125 0.000 1.028 152 V HN 1.380 nan 8.190 nan 0.000 0.430 153 S N 1.289 116.849 115.700 -0.232 0.000 2.570 153 S HA 0.762 5.232 4.470 0.000 0.000 0.270 153 S C -2.049 172.376 174.600 -0.292 0.000 1.149 153 S CA -0.855 57.273 58.200 -0.120 0.000 0.837 153 S CB 1.508 64.674 63.200 -0.056 0.000 1.124 153 S HN 0.537 nan 8.310 nan 0.000 0.465 154 W N 1.044 122.357 121.300 0.022 0.000 2.632 154 W HA 0.599 5.259 4.660 0.000 0.000 0.328 154 W C 0.265 176.806 176.519 0.036 0.000 1.044 154 W CA -0.245 57.128 57.345 0.047 0.000 1.225 154 W CB 0.745 30.252 29.460 0.078 0.000 1.396 154 W HN 0.984 nan 8.180 nan 0.000 0.499 155 N N 2.378 121.220 118.700 0.236 0.000 2.705 155 N HA -0.250 4.490 4.740 0.000 0.000 0.255 155 N C -0.057 175.494 175.510 0.068 0.000 1.008 155 N CA 0.749 53.874 53.050 0.125 0.000 0.742 155 N CB -0.820 37.742 38.487 0.124 0.000 0.906 155 N HN 0.541 nan 8.380 nan 0.000 0.541 156 S N -1.407 114.310 115.700 0.030 0.000 3.549 156 S HA -0.199 4.271 4.470 0.000 0.000 0.366 156 S C 1.419 176.032 174.600 0.022 0.000 1.012 156 S CA 1.513 59.717 58.200 0.007 0.000 1.141 156 S CB -1.527 61.672 63.200 -0.001 0.000 0.910 156 S HN 1.199 nan 8.310 nan 0.000 0.471 157 G N -0.650 108.178 108.800 0.047 0.000 2.179 157 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 157 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 157 G C 0.854 175.789 174.900 0.059 0.000 0.977 157 G CA 0.900 46.031 45.100 0.052 0.000 0.641 157 G HN 1.628 nan 8.290 nan 0.000 0.533 158 A N -0.732 122.127 122.820 0.066 0.000 1.970 158 A HA 0.566 4.886 4.320 0.000 0.000 0.216 158 A C 1.278 178.905 177.584 0.072 0.000 1.170 158 A CA 1.330 53.399 52.037 0.054 0.000 0.645 158 A CB 0.117 19.140 19.000 0.039 0.000 0.816 158 A HN 1.052 nan 8.150 nan 0.000 0.447 159 L N 0.950 122.246 121.223 0.123 0.000 2.280 159 L HA 0.375 4.715 4.340 0.000 0.000 0.287 159 L C 0.983 177.925 176.870 0.119 0.000 1.023 159 L CA 0.360 55.276 54.840 0.126 0.000 0.819 159 L CB 1.686 43.861 42.059 0.194 0.000 1.212 159 L HN 0.430 nan 8.230 nan 0.000 0.420 160 T N -1.556 113.027 114.554 0.049 0.000 3.010 160 T HA 0.063 4.413 4.350 0.000 0.000 0.253 160 T C 0.806 175.481 174.700 -0.042 0.000 0.939 160 T CA -0.017 62.098 62.100 0.025 0.000 0.910 160 T CB 0.226 69.106 68.868 0.020 0.000 1.226 160 T HN 0.396 nan 8.240 nan 0.000 0.508 161 S N 1.066 116.739 115.700 -0.045 0.000 2.516 161 S HA 0.445 4.915 4.470 0.000 0.000 0.282 161 S C 1.598 176.123 174.600 -0.126 0.000 1.286 161 S CA 0.809 58.964 58.200 -0.075 0.000 1.066 161 S CB -0.519 62.654 63.200 -0.045 0.000 0.884 161 S HN 1.488 nan 8.310 nan 0.000 0.491 162 G N 3.134 111.831 108.800 -0.171 0.000 2.155 162 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 162 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 162 G C 0.098 174.810 174.900 -0.313 0.000 0.983 162 G CA 0.189 45.157 45.100 -0.220 0.000 0.676 162 G HN 0.928 nan 8.290 nan 0.000 0.528 163 V N 1.697 121.419 119.914 -0.320 0.000 2.649 163 V HA 0.530 4.650 4.120 0.000 0.000 0.292 163 V C 0.266 176.130 176.094 -0.383 0.000 1.055 163 V CA -0.441 61.697 62.300 -0.271 0.000 1.023 163 V CB 1.470 33.236 31.823 -0.096 0.000 0.992 163 V HN 0.364 nan 8.190 nan 0.000 0.480 164 H N 2.016 121.035 119.070 -0.085 0.000 3.078 164 H HA 0.343 4.899 4.556 0.000 0.000 0.319 164 H C -0.608 174.601 175.328 -0.197 0.000 0.995 164 H CA -0.390 55.518 56.048 -0.233 0.000 1.417 164 H CB 1.878 31.421 29.762 -0.366 0.000 1.598 164 H HN 0.572 nan 8.280 nan 0.000 0.515 165 T N 5.127 119.653 114.554 -0.046 0.000 2.756 165 T HA 0.299 4.649 4.350 0.000 0.000 0.290 165 T C 0.388 175.063 174.700 -0.043 0.000 0.985 165 T CA -0.457 61.680 62.100 0.062 0.000 0.955 165 T CB 0.094 69.016 68.868 0.090 0.000 0.930 165 T HN 0.150 nan 8.240 nan 0.000 0.451 166 F N 3.392 123.414 119.950 0.120 0.000 2.380 166 F HA 0.392 4.919 4.527 0.000 0.000 0.325 166 F C -1.662 174.187 175.800 0.081 0.000 1.136 166 F CA -2.332 55.722 58.000 0.091 0.000 1.171 166 F CB -0.084 38.962 39.000 0.077 0.000 1.230 166 F HN 0.326 nan 8.300 nan 0.000 0.554 167 P HA 0.177 nan 4.420 nan 0.000 0.268 167 P C -0.922 176.490 177.300 0.186 0.000 1.205 167 P CA -0.177 63.024 63.100 0.168 0.000 0.771 167 P CB 0.525 32.310 31.700 0.142 0.000 0.858 168 A N 2.886 125.795 122.820 0.148 0.000 2.366 168 A HA 0.418 4.738 4.320 0.000 0.000 0.249 168 A C -0.214 177.475 177.584 0.175 0.000 1.084 168 A CA -0.095 52.047 52.037 0.175 0.000 0.794 168 A CB 0.268 19.360 19.000 0.153 0.000 1.034 168 A HN 0.394 nan 8.150 nan 0.000 0.491 169 V N 1.692 121.726 119.914 0.198 0.000 2.680 169 V HA 0.352 4.472 4.120 0.000 0.000 0.309 169 V C -0.258 175.949 176.094 0.188 0.000 1.052 169 V CA -0.588 61.814 62.300 0.170 0.000 0.908 169 V CB 1.782 33.666 31.823 0.102 0.000 1.001 169 V HN 0.794 nan 8.190 nan 0.000 0.431 170 L N 4.354 125.656 121.223 0.131 0.000 2.276 170 L HA 0.479 4.819 4.340 0.000 0.000 0.286 170 L C 0.002 176.830 176.870 -0.070 0.000 1.061 170 L CA -0.286 54.519 54.840 -0.059 0.000 0.807 170 L CB 1.365 43.363 42.059 -0.101 0.000 1.177 170 L HN 0.750 nan 8.230 nan 0.000 0.429 171 Q N 1.484 121.215 119.800 -0.114 0.000 2.221 171 Q HA 0.161 4.501 4.340 0.000 0.000 0.242 171 Q C 1.154 177.098 176.000 -0.094 0.000 0.940 171 Q CA -0.249 55.510 55.803 -0.073 0.000 0.896 171 Q CB 1.423 30.128 28.738 -0.056 0.000 1.226 171 Q HN 0.773 nan 8.270 nan 0.000 0.463 172 S N -0.235 115.427 115.700 -0.064 0.000 2.462 172 S HA -0.215 4.255 4.470 0.000 0.000 0.243 172 S C 1.781 176.330 174.600 -0.084 0.000 1.003 172 S CA 1.337 59.497 58.200 -0.066 0.000 0.970 172 S CB -0.382 62.791 63.200 -0.044 0.000 0.762 172 S HN 0.704 nan 8.310 nan 0.000 0.510 173 S N 0.932 116.579 115.700 -0.088 0.000 2.555 173 S HA 0.298 4.768 4.470 0.000 0.000 0.230 173 S C 1.703 176.214 174.600 -0.149 0.000 0.978 173 S CA 0.825 58.967 58.200 -0.096 0.000 0.934 173 S CB -0.966 62.190 63.200 -0.073 0.000 0.766 173 S HN 1.563 nan 8.310 nan 0.000 0.533 174 G N 0.279 108.967 108.800 -0.188 0.000 2.179 174 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 174 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 174 G C -0.096 174.594 174.900 -0.350 0.000 0.977 174 G CA 0.411 45.346 45.100 -0.276 0.000 0.641 174 G HN 0.564 nan 8.290 nan 0.000 0.533 175 L N -0.291 120.768 121.223 -0.273 0.000 2.334 175 L HA 0.693 5.034 4.340 0.000 0.000 0.272 175 L C 0.513 177.164 176.870 -0.365 0.000 1.020 175 L CA -1.507 53.183 54.840 -0.251 0.000 0.812 175 L CB 0.971 42.965 42.059 -0.108 0.000 1.264 175 L HN 0.046 nan 8.230 nan 0.000 0.439 176 Y N 0.371 120.458 120.300 -0.355 0.000 2.326 176 Y HA 0.461 5.011 4.550 0.000 0.000 0.324 176 Y C 0.547 176.203 175.900 -0.406 0.000 1.291 176 Y CA -0.263 57.523 58.100 -0.523 0.000 1.348 176 Y CB 1.665 39.542 38.460 -0.973 0.000 1.294 176 Y HN 0.462 nan 8.280 nan 0.000 0.525 177 S N 2.259 118.025 115.700 0.111 0.000 2.605 177 S HA 0.655 5.125 4.470 0.000 0.000 0.279 177 S C -1.765 172.995 174.600 0.268 0.000 1.166 177 S CA -0.725 57.628 58.200 0.255 0.000 0.975 177 S CB -0.069 63.220 63.200 0.149 0.000 1.111 177 S HN 0.599 nan 8.310 nan 0.000 0.465 178 L N 2.160 123.570 121.223 0.312 0.000 2.250 178 L HA 1.072 5.412 4.340 0.000 0.000 0.252 178 L C -0.456 176.533 176.870 0.198 0.000 1.054 178 L CA -0.724 54.260 54.840 0.239 0.000 0.856 178 L CB 1.296 43.506 42.059 0.251 0.000 1.443 178 L HN 0.626 nan 8.230 nan 0.000 0.427 179 S N -1.068 114.774 115.700 0.236 0.000 2.546 179 S HA 0.832 5.302 4.470 0.000 0.000 0.274 179 S C -0.808 174.032 174.600 0.400 0.000 1.121 179 S CA -0.459 57.894 58.200 0.254 0.000 0.887 179 S CB 1.384 64.681 63.200 0.163 0.000 1.094 179 S HN 1.021 nan 8.310 nan 0.000 0.474 180 S N 1.013 116.938 115.700 0.375 0.000 2.557 180 S HA 0.802 5.272 4.470 0.000 0.000 0.291 180 S C -0.476 174.443 174.600 0.531 0.000 1.116 180 S CA -0.344 58.124 58.200 0.448 0.000 0.992 180 S CB 0.759 64.198 63.200 0.398 0.000 1.028 180 S HN 1.689 nan 8.310 nan 0.000 0.484 181 V N 2.027 122.188 119.914 0.411 0.000 3.158 181 V HA 1.030 5.150 4.120 0.000 0.000 0.311 181 V C -0.766 175.267 176.094 -0.102 0.000 1.181 181 V CA -0.721 61.696 62.300 0.196 0.000 1.054 181 V CB 1.488 33.454 31.823 0.237 0.000 1.085 181 V HN 0.844 nan 8.190 nan 0.000 0.446 182 V N 0.862 120.588 119.914 -0.314 0.000 2.950 182 V HA 0.673 4.793 4.120 0.000 0.000 0.295 182 V C -0.407 175.486 176.094 -0.335 0.000 1.297 182 V CA 0.514 62.555 62.300 -0.432 0.000 0.962 182 V CB 2.532 33.838 31.823 -0.861 0.000 1.081 182 V HN 1.501 nan 8.190 nan 0.000 0.432 183 T N 3.446 117.867 114.554 -0.222 0.000 2.799 183 T HA 0.809 5.159 4.350 0.000 0.000 0.286 183 T C -0.601 173.978 174.700 -0.201 0.000 0.973 183 T CA -0.598 61.400 62.100 -0.171 0.000 1.035 183 T CB 1.558 70.379 68.868 -0.078 0.000 0.932 183 T HN 0.819 nan 8.240 nan 0.000 0.469 184 V N 3.481 123.264 119.914 -0.219 0.000 3.102 184 V HA 0.589 4.709 4.120 0.000 0.000 0.312 184 V C -2.591 173.443 176.094 -0.100 0.000 1.135 184 V CA -2.839 59.351 62.300 -0.183 0.000 1.022 184 V CB 2.641 34.249 31.823 -0.358 0.000 1.056 184 V HN 0.737 nan 8.190 nan 0.000 0.436 185 P HA 0.169 nan 4.420 nan 0.000 0.267 185 P C 0.373 177.667 177.300 -0.010 0.000 1.205 185 P CA 0.373 63.465 63.100 -0.013 0.000 0.765 185 P CB 0.704 32.412 31.700 0.014 0.000 0.828 186 S N 1.668 117.359 115.700 -0.015 0.000 2.399 186 S HA -0.162 4.309 4.470 0.000 0.000 0.231 186 S C 1.898 176.505 174.600 0.013 0.000 1.022 186 S CA 1.806 60.000 58.200 -0.010 0.000 0.983 186 S CB -0.715 62.479 63.200 -0.011 0.000 0.803 186 S HN 0.662 nan 8.310 nan 0.000 0.480 187 S N 2.401 118.112 115.700 0.017 0.000 2.382 187 S HA -0.127 4.343 4.470 0.000 0.000 0.228 187 S C 1.947 176.572 174.600 0.042 0.000 1.027 187 S CA 1.304 59.519 58.200 0.025 0.000 0.991 187 S CB -0.803 62.409 63.200 0.020 0.000 0.823 187 S HN 0.633 nan 8.310 nan 0.000 0.469 188 S N 1.914 117.651 115.700 0.062 0.000 2.555 188 S HA 0.175 4.645 4.470 0.000 0.000 0.230 188 S C 1.673 176.357 174.600 0.140 0.000 0.978 188 S CA 0.315 58.572 58.200 0.096 0.000 0.934 188 S CB -0.925 62.356 63.200 0.135 0.000 0.766 188 S HN 0.507 nan 8.310 nan 0.000 0.533 189 L N 0.818 122.110 121.223 0.115 0.000 2.351 189 L HA -0.079 4.261 4.340 0.000 0.000 0.220 189 L C 2.553 179.490 176.870 0.111 0.000 1.127 189 L CA 1.254 56.167 54.840 0.123 0.000 0.786 189 L CB -0.719 41.373 42.059 0.054 0.000 0.914 189 L HN 0.616 nan 8.230 nan 0.000 0.443 190 G N -1.629 107.218 108.800 0.078 0.000 2.673 190 G HA2 -0.111 3.850 3.960 0.000 0.000 0.208 190 G HA3 -0.111 3.850 3.960 0.000 0.000 0.208 190 G C 1.616 176.546 174.900 0.049 0.000 1.128 190 G CA 0.758 45.894 45.100 0.059 0.000 0.805 190 G HN 0.396 nan 8.290 nan 0.000 0.526 191 T N -1.408 113.173 114.554 0.045 0.000 2.866 191 T HA 0.104 4.454 4.350 0.000 0.000 0.250 191 T C 1.278 175.972 174.700 -0.010 0.000 1.033 191 T CA 0.570 62.681 62.100 0.019 0.000 1.145 191 T CB -0.181 68.696 68.868 0.014 0.000 0.866 191 T HN 0.164 nan 8.240 nan 0.000 0.434 192 Q N 2.306 122.095 119.800 -0.018 0.000 2.304 192 Q HA 0.332 4.672 4.340 0.000 0.000 0.260 192 Q C -0.900 174.922 176.000 -0.296 0.000 0.965 192 Q CA 0.264 55.960 55.803 -0.178 0.000 0.898 192 Q CB 0.678 29.269 28.738 -0.245 0.000 1.196 192 Q HN 0.308 nan 8.270 nan 0.000 0.402 193 T N 5.207 119.566 114.554 -0.324 0.000 2.780 193 T HA 0.305 4.655 4.350 0.000 0.000 0.294 193 T C -1.083 173.369 174.700 -0.412 0.000 0.949 193 T CA 0.071 62.038 62.100 -0.221 0.000 1.074 193 T CB 0.027 68.835 68.868 -0.100 0.000 0.910 193 T HN 0.379 nan 8.240 nan 0.000 0.501 194 Y N 3.806 124.175 120.300 0.115 0.000 2.335 194 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 194 Y C 0.440 176.496 175.900 0.259 0.000 0.977 194 Y CA -1.360 56.863 58.100 0.205 0.000 1.114 194 Y CB 0.903 39.470 38.460 0.179 0.000 1.182 194 Y HN 0.462 nan 8.280 nan 0.000 0.463 195 I N 1.702 122.516 120.570 0.406 0.000 2.534 195 I HA 0.436 4.606 4.170 0.000 0.000 0.286 195 I C -0.661 175.436 176.117 -0.033 0.000 1.094 195 I CA -1.104 60.306 61.300 0.182 0.000 1.055 195 I CB 1.167 39.204 38.000 0.061 0.000 1.225 195 I HN 0.574 nan 8.210 nan 0.000 0.435 196 c N 2.649 120.962 118.600 -0.479 0.000 2.514 196 c HA 0.518 5.088 4.570 0.000 0.000 0.392 196 c C 0.162 173.935 174.090 -0.528 0.000 1.294 196 c CA -0.444 55.225 56.329 -1.101 0.000 1.957 196 c CB -0.798 40.769 42.510 -1.571 0.000 2.541 196 c HN 0.856 nan 8.230 nan 0.000 0.569 197 N N 2.352 120.784 118.700 -0.448 0.000 2.485 197 N HA 0.506 5.246 4.740 0.000 0.000 0.243 197 N C -0.718 174.644 175.510 -0.246 0.000 0.987 197 N CA -0.429 52.467 53.050 -0.257 0.000 0.940 197 N CB 1.389 39.773 38.487 -0.171 0.000 1.122 197 N HN 0.661 nan 8.380 nan 0.000 0.509 198 V N 2.067 121.852 119.914 -0.215 0.000 2.481 198 V HA 0.377 4.497 4.120 0.000 0.000 0.286 198 V C 0.059 176.069 176.094 -0.141 0.000 1.042 198 V CA -0.795 61.388 62.300 -0.195 0.000 0.928 198 V CB 1.300 32.996 31.823 -0.211 0.000 0.986 198 V HN 0.740 nan 8.190 nan 0.000 0.462 199 N N 1.720 120.347 118.700 -0.122 0.000 2.371 199 N HA 0.344 5.084 4.740 0.000 0.000 0.291 199 N C -1.387 174.102 175.510 -0.035 0.000 1.053 199 N CA -0.569 52.436 53.050 -0.075 0.000 0.870 199 N CB 1.273 39.717 38.487 -0.072 0.000 1.503 199 N HN 0.942 nan 8.380 nan 0.000 0.485 200 H N 4.206 123.196 119.070 -0.134 0.000 2.854 200 H HA 0.204 4.760 4.556 0.000 0.000 0.275 200 H C 0.115 175.401 175.328 -0.070 0.000 1.198 200 H CA -0.385 55.589 56.048 -0.123 0.000 1.489 200 H CB 0.886 30.562 29.762 -0.143 0.000 1.519 200 H HN 0.637 nan 8.280 nan 0.000 0.503 201 K N 2.778 123.041 120.400 -0.228 0.000 2.057 201 K HA -0.073 4.247 4.320 0.000 0.000 0.207 201 K C -1.040 175.392 176.600 -0.280 0.000 1.049 201 K CA 1.087 57.251 56.287 -0.205 0.000 0.931 201 K CB -0.718 31.695 32.500 -0.145 0.000 0.714 201 K HN 0.429 nan 8.250 nan 0.000 0.440 202 P HA -0.196 nan 4.420 nan 0.000 0.217 202 P C 0.942 178.111 177.300 -0.218 0.000 1.151 202 P CA 1.726 64.608 63.100 -0.363 0.000 0.849 202 P CB 0.029 31.427 31.700 -0.503 0.000 0.787 203 S N -3.085 112.481 115.700 -0.223 0.000 2.663 203 S HA 0.141 4.611 4.470 0.000 0.000 0.243 203 S C 0.521 175.131 174.600 0.017 0.000 1.009 203 S CA -0.476 57.733 58.200 0.016 0.000 0.988 203 S CB -1.326 62.004 63.200 0.218 0.000 0.896 203 S HN 0.191 nan 8.310 nan 0.000 0.502 204 N N 1.026 119.700 118.700 -0.043 0.000 2.707 204 N HA -0.154 4.586 4.740 0.000 0.000 0.253 204 N C -1.246 174.264 175.510 0.001 0.000 0.998 204 N CA 0.794 53.828 53.050 -0.028 0.000 0.751 204 N CB -0.867 37.607 38.487 -0.022 0.000 0.920 204 N HN 0.479 nan 8.380 nan 0.000 0.539 205 T N 1.587 116.158 114.554 0.028 0.000 2.758 205 T HA 0.263 4.613 4.350 0.000 0.000 0.285 205 T C -0.026 174.670 174.700 -0.007 0.000 0.981 205 T CA -0.339 61.778 62.100 0.027 0.000 0.965 205 T CB 1.777 70.686 68.868 0.068 0.000 0.927 205 T HN 0.179 nan 8.240 nan 0.000 0.448 206 K N 3.647 124.030 120.400 -0.028 0.000 2.559 206 K HA 0.570 4.890 4.320 0.000 0.000 0.249 206 K C -1.472 175.093 176.600 -0.059 0.000 0.958 206 K CA -0.502 55.757 56.287 -0.048 0.000 0.901 206 K CB 0.933 33.408 32.500 -0.042 0.000 1.124 206 K HN 0.357 nan 8.250 nan 0.000 0.437 207 V N 3.564 123.427 119.914 -0.084 0.000 2.495 207 V HA 0.337 4.457 4.120 0.000 0.000 0.298 207 V C -0.811 175.217 176.094 -0.110 0.000 1.031 207 V CA -0.821 61.423 62.300 -0.093 0.000 0.871 207 V CB 1.861 33.616 31.823 -0.114 0.000 0.988 207 V HN 0.722 nan 8.190 nan 0.000 0.432 208 D N 3.806 124.152 120.400 -0.089 0.000 2.440 208 D HA 0.412 5.052 4.640 0.000 0.000 0.239 208 D C -0.476 175.781 176.300 -0.072 0.000 1.084 208 D CA -0.525 53.419 54.000 -0.093 0.000 0.843 208 D CB 2.269 43.029 40.800 -0.065 0.000 1.097 208 D HN 0.342 nan 8.370 nan 0.000 0.531 209 K N 1.576 121.923 120.400 -0.090 0.000 2.244 209 K HA 0.285 4.605 4.320 0.000 0.000 0.260 209 K C -0.582 176.024 176.600 0.009 0.000 0.951 209 K CA -0.755 55.509 56.287 -0.037 0.000 0.826 209 K CB 1.583 34.058 32.500 -0.041 0.000 1.108 209 K HN 0.068 nan 8.250 nan 0.000 0.433 210 K N 3.356 123.787 120.400 0.052 0.000 2.201 210 K HA 0.342 4.662 4.320 0.000 0.000 0.278 210 K C -1.138 175.547 176.600 0.142 0.000 1.027 210 K CA -0.705 55.644 56.287 0.102 0.000 0.909 210 K CB 1.012 33.559 32.500 0.078 0.000 1.062 210 K HN 0.383 nan 8.250 nan 0.000 0.465 211 V N 5.415 125.460 119.914 0.218 0.000 2.311 211 V HA 0.203 4.323 4.120 0.000 0.000 0.275 211 V C -0.287 175.921 176.094 0.190 0.000 1.022 211 V CA -0.709 61.723 62.300 0.220 0.000 0.830 211 V CB 0.996 33.004 31.823 0.308 0.000 1.012 211 V HN 0.785 nan 8.190 nan 0.000 0.452 212 E N 5.432 125.713 120.200 0.134 0.000 2.242 212 E HA 0.447 4.797 4.350 0.000 0.000 0.275 212 E C -2.562 174.090 176.600 0.087 0.000 1.002 212 E CA -1.958 54.508 56.400 0.110 0.000 0.841 212 E CB 1.515 31.265 29.700 0.083 0.000 1.109 212 E HN 0.381 nan 8.360 nan 0.000 0.394 213 P HA 0.051 nan 4.420 nan 0.000 0.270 213 P C -0.732 176.593 177.300 0.042 0.000 1.223 213 P CA 0.040 63.170 63.100 0.051 0.000 0.785 213 P CB 0.500 32.228 31.700 0.048 0.000 0.923 214 K N 1.225 121.643 120.400 0.030 0.000 2.613 214 K HA 0.512 4.832 4.320 0.000 0.000 0.248 214 K C -0.812 175.798 176.600 0.017 0.000 0.959 214 K CA -0.297 56.005 56.287 0.025 0.000 0.855 214 K CB 0.654 33.169 32.500 0.024 0.000 1.143 214 K HN 0.649 nan 8.250 nan 0.000 0.437 215 S N 1.037 116.747 115.700 0.016 0.000 2.903 215 S HA 0.331 4.801 4.470 0.000 0.000 0.314 215 S C 0.246 174.852 174.600 0.011 0.000 1.177 215 S CA -0.762 57.446 58.200 0.012 0.000 0.859 215 S CB 1.021 64.228 63.200 0.012 0.000 1.265 215 S HN 0.578 nan 8.310 nan 0.000 0.584 216 C N 1.675 120.980 119.300 0.009 0.000 2.754 216 C HA 0.367 4.827 4.460 0.000 0.000 0.276 216 C C 0.319 175.314 174.990 0.009 0.000 1.264 216 C CA -0.387 58.636 59.018 0.008 0.000 1.700 216 C CB -1.916 25.827 27.740 0.005 0.000 1.885 216 C HN 0.632 nan 8.230 nan 0.000 0.607 217 D N 0.000 120.406 120.400 0.011 0.000 6.856 217 D HA 0.000 4.640 4.640 0.000 0.000 0.175 217 D CA 0.000 54.007 54.000 0.011 0.000 0.868 217 D CB 0.000 40.808 40.800 0.013 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683