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 1sje_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQPLQ HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 D N 0.465 120.864 120.400 -0.003 0.000 2.374 2 D HA 0.419 5.059 4.640 -0.000 0.000 0.240 2 D C 1.352 177.646 176.300 -0.010 0.000 1.229 2 D CA 0.421 54.419 54.000 -0.004 0.000 0.895 2 D CB 0.868 41.666 40.800 -0.004 0.000 1.046 2 D HN 0.511 nan 8.370 nan 0.000 0.498 3 T N 0.320 114.868 114.554 -0.010 0.000 3.145 3 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 3 T C 0.696 175.382 174.700 -0.023 0.000 1.003 3 T CA -0.614 61.476 62.100 -0.017 0.000 0.901 3 T CB 0.087 68.948 68.868 -0.011 0.000 1.112 3 T HN 0.130 nan 8.240 nan 0.000 0.535 4 R N 3.112 123.601 120.500 -0.018 0.000 2.679 4 R HA 0.374 4.714 4.340 -0.000 0.000 0.268 4 R C -2.230 174.023 176.300 -0.080 0.000 1.044 4 R CA -1.200 54.890 56.100 -0.017 0.000 1.105 4 R CB -0.309 29.998 30.300 0.012 0.000 0.989 4 R HN 0.296 nan 8.270 nan 0.000 0.447 5 P HA 0.104 nan 4.420 nan 0.000 0.275 5 P C -0.835 176.114 177.300 -0.585 0.000 1.228 5 P CA -0.124 62.774 63.100 -0.336 0.000 0.786 5 P CB 0.865 32.374 31.700 -0.319 0.000 0.927 6 R N 1.841 121.963 120.500 -0.630 0.000 2.598 6 R HA 0.614 4.954 4.340 -0.000 0.000 0.279 6 R C -0.518 175.273 176.300 -0.849 0.000 0.984 6 R CA -0.589 55.195 56.100 -0.527 0.000 0.999 6 R CB 0.506 30.663 30.300 -0.238 0.000 1.114 6 R HN 0.454 nan 8.270 nan 0.000 0.493 7 F N 1.412 121.363 119.950 0.002 0.000 2.612 7 F HA 0.342 4.869 4.527 -0.000 0.000 0.332 7 F C -0.239 175.567 175.800 0.010 0.000 1.167 7 F CA -0.847 57.148 58.000 -0.009 0.000 0.970 7 F CB 1.278 40.346 39.000 0.114 0.000 1.234 7 F HN 0.171 nan 8.300 nan 0.000 0.453 8 L N 3.897 125.147 121.223 0.046 0.000 2.334 8 L HA 0.656 4.996 4.340 -0.000 0.000 0.270 8 L C -1.545 175.487 176.870 0.269 0.000 1.018 8 L CA -0.681 54.222 54.840 0.105 0.000 0.811 8 L CB 2.151 44.208 42.059 -0.003 0.000 1.271 8 L HN 0.745 nan 8.230 nan 0.000 0.443 9 W N 5.368 126.718 121.300 0.084 0.000 3.216 9 W HA 0.406 5.066 4.660 -0.000 0.000 0.335 9 W C -1.840 174.738 176.519 0.097 0.000 1.077 9 W CA -0.504 56.924 57.345 0.139 0.000 1.252 9 W CB 1.683 31.255 29.460 0.187 0.000 1.312 9 W HN 0.584 nan 8.180 nan 0.000 0.446 10 Q N 3.840 123.390 119.800 -0.417 0.000 2.306 10 Q HA 0.610 4.950 4.340 -0.000 0.000 0.265 10 Q C -1.410 174.213 176.000 -0.629 0.000 1.022 10 Q CA -1.151 54.430 55.803 -0.370 0.000 0.853 10 Q CB 3.345 31.954 28.738 -0.215 0.000 1.327 10 Q HN 0.393 nan 8.270 nan 0.000 0.449 11 L N 1.584 122.594 121.223 -0.354 0.000 2.409 11 L HA 0.521 4.861 4.340 -0.000 0.000 0.272 11 L C -1.766 174.945 176.870 -0.265 0.000 0.980 11 L CA -0.150 54.481 54.840 -0.348 0.000 0.826 11 L CB 1.674 43.633 42.059 -0.167 0.000 1.268 11 L HN 0.477 nan 8.230 nan 0.000 0.407 12 K N 5.139 125.311 120.400 -0.381 0.000 2.443 12 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 12 K C -1.727 174.646 176.600 -0.378 0.000 0.933 12 K CA -0.301 55.847 56.287 -0.232 0.000 0.792 12 K CB 2.105 34.541 32.500 -0.107 0.000 1.185 12 K HN 0.354 nan 8.250 nan 0.000 0.425 13 F N 1.892 121.893 119.950 0.085 0.000 2.382 13 F HA 0.276 4.803 4.527 -0.000 0.000 0.361 13 F C 0.050 175.966 175.800 0.192 0.000 1.109 13 F CA -0.685 57.395 58.000 0.133 0.000 1.031 13 F CB 1.524 40.588 39.000 0.107 0.000 1.234 13 F HN 0.315 nan 8.300 nan 0.000 0.445 14 E N 2.647 123.022 120.200 0.292 0.000 2.134 14 E HA 0.415 4.765 4.350 -0.000 0.000 0.278 14 E C -1.168 175.553 176.600 0.203 0.000 0.959 14 E CA -0.622 55.896 56.400 0.196 0.000 0.783 14 E CB 1.389 31.206 29.700 0.194 0.000 1.095 14 E HN 0.479 nan 8.360 nan 0.000 0.399 15 c N 3.976 122.603 118.600 0.045 0.000 2.251 15 c HA 0.290 4.860 4.570 -0.000 0.000 0.323 15 c C -0.137 173.717 174.090 -0.393 0.000 1.241 15 c CA -0.700 55.546 56.329 -0.139 0.000 1.601 15 c CB -0.570 41.834 42.510 -0.177 0.000 2.251 15 c HN 0.677 nan 8.230 nan 0.000 0.488 16 H N 2.580 121.436 119.070 -0.356 0.000 2.488 16 H HA 0.386 4.942 4.556 -0.000 0.000 0.322 16 H C -0.949 174.094 175.328 -0.475 0.000 1.078 16 H CA -0.039 55.832 56.048 -0.294 0.000 1.260 16 H CB 1.120 30.844 29.762 -0.063 0.000 1.425 16 H HN 0.513 nan 8.280 nan 0.000 0.471 17 F N 3.162 123.034 119.950 -0.131 0.000 2.444 17 F HA 0.318 4.845 4.527 -0.000 0.000 0.342 17 F C -0.444 175.178 175.800 -0.297 0.000 1.121 17 F CA -0.786 57.162 58.000 -0.087 0.000 0.997 17 F CB 0.944 39.905 39.000 -0.065 0.000 1.130 17 F HN 0.330 nan 8.300 nan 0.000 0.454 18 F N 1.941 121.980 119.950 0.148 0.000 2.482 18 F HA 0.358 4.885 4.527 -0.000 0.000 0.331 18 F C 0.553 176.390 175.800 0.060 0.000 1.115 18 F CA -1.582 56.472 58.000 0.089 0.000 0.955 18 F CB 1.197 40.225 39.000 0.046 0.000 1.136 18 F HN 0.579 nan 8.300 nan 0.000 0.452 19 N N 2.343 121.158 118.700 0.191 0.000 2.696 19 N HA -0.207 4.533 4.740 -0.000 0.000 0.256 19 N C 0.645 176.198 175.510 0.071 0.000 1.031 19 N CA 1.217 54.334 53.050 0.112 0.000 0.730 19 N CB -0.636 37.913 38.487 0.102 0.000 0.894 19 N HN 1.240 nan 8.380 nan 0.000 0.544 20 G N 0.383 109.217 108.800 0.057 0.000 2.595 20 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.297 20 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.297 20 G C 0.512 175.285 174.900 -0.212 0.000 1.181 20 G CA 1.334 46.413 45.100 -0.036 0.000 0.963 20 G HN 1.152 nan 8.290 nan 0.000 0.541 21 T N 0.426 114.838 114.554 -0.235 0.000 3.215 21 T HA 0.436 4.786 4.350 -0.000 0.000 0.271 21 T C 1.379 176.072 174.700 -0.011 0.000 1.012 21 T CA 1.209 63.198 62.100 -0.185 0.000 0.899 21 T CB 0.022 68.703 68.868 -0.311 0.000 1.089 21 T HN 0.547 nan 8.240 nan 0.000 0.552 22 E N 1.233 121.450 120.200 0.028 0.000 2.047 22 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 22 E C 1.016 177.649 176.600 0.054 0.000 0.987 22 E CA 0.504 56.928 56.400 0.040 0.000 0.799 22 E CB 0.314 30.043 29.700 0.048 0.000 0.752 22 E HN 0.335 nan 8.360 nan 0.000 0.449 23 R N 0.216 120.781 120.500 0.108 0.000 2.513 23 R HA 0.410 4.750 4.340 -0.000 0.000 0.301 23 R C -1.801 174.611 176.300 0.186 0.000 0.968 23 R CA -0.460 55.687 56.100 0.077 0.000 0.872 23 R CB 1.862 32.143 30.300 -0.033 0.000 1.177 23 R HN -0.057 nan 8.270 nan 0.000 0.444 24 V N 4.370 124.332 119.914 0.080 0.000 2.709 24 V HA 0.561 4.681 4.120 -0.000 0.000 0.308 24 V C -0.650 175.452 176.094 0.013 0.000 1.062 24 V CA -0.912 61.401 62.300 0.021 0.000 0.901 24 V CB 2.015 33.793 31.823 -0.075 0.000 1.003 24 V HN 0.746 nan 8.190 nan 0.000 0.425 25 R N 3.340 123.865 120.500 0.042 0.000 2.561 25 R HA 0.734 5.074 4.340 -0.000 0.000 0.297 25 R C -1.882 174.469 176.300 0.085 0.000 0.969 25 R CA -0.686 55.446 56.100 0.054 0.000 0.879 25 R CB 1.786 32.124 30.300 0.064 0.000 1.178 25 R HN 0.623 nan 8.270 nan 0.000 0.445 26 L N 5.094 126.385 121.223 0.113 0.000 2.295 26 L HA 0.530 4.870 4.340 -0.000 0.000 0.285 26 L C -1.730 175.259 176.870 0.198 0.000 1.035 26 L CA -0.623 54.341 54.840 0.206 0.000 0.806 26 L CB 1.558 43.783 42.059 0.277 0.000 1.214 26 L HN 0.672 nan 8.230 nan 0.000 0.426 27 L N 4.899 126.259 121.223 0.229 0.000 2.415 27 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 27 L C -0.720 176.241 176.870 0.152 0.000 0.984 27 L CA -0.104 54.826 54.840 0.150 0.000 0.853 27 L CB 1.388 43.513 42.059 0.109 0.000 1.215 27 L HN 0.788 nan 8.230 nan 0.000 0.419 28 E N 5.789 126.077 120.200 0.145 0.000 2.115 28 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 28 E C -1.003 175.571 176.600 -0.043 0.000 0.987 28 E CA -0.631 55.755 56.400 -0.023 0.000 0.797 28 E CB 0.670 30.405 29.700 0.060 0.000 1.086 28 E HN 0.629 nan 8.360 nan 0.000 0.397 29 R N 2.994 123.398 120.500 -0.160 0.000 2.628 29 R HA 0.570 4.910 4.340 -0.000 0.000 0.288 29 R C -1.206 174.981 176.300 -0.189 0.000 0.980 29 R CA -0.828 55.218 56.100 -0.090 0.000 0.891 29 R CB 1.053 31.322 30.300 -0.052 0.000 1.188 29 R HN 0.341 nan 8.270 nan 0.000 0.450 30 C N 3.080 122.301 119.300 -0.132 0.000 2.351 30 C HA 0.633 5.093 4.460 -0.000 0.000 0.326 30 C C -0.401 174.382 174.990 -0.346 0.000 1.272 30 C CA -0.650 58.148 59.018 -0.367 0.000 1.650 30 C CB 0.155 27.817 27.740 -0.131 0.000 2.257 30 C HN 0.714 nan 8.230 nan 0.000 0.505 31 I N 3.028 123.270 120.570 -0.547 0.000 2.447 31 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 31 I C 0.283 176.346 176.117 -0.090 0.000 1.023 31 I CA -0.346 60.821 61.300 -0.222 0.000 1.083 31 I CB 0.706 38.611 38.000 -0.158 0.000 1.245 31 I HN 0.672 nan 8.210 nan 0.000 0.434 32 Y N 6.569 126.933 120.300 0.105 0.000 2.277 32 Y HA -0.046 4.504 4.550 -0.000 0.000 0.258 32 Y C 1.476 177.512 175.900 0.227 0.000 1.056 32 Y CA 1.734 60.047 58.100 0.356 0.000 1.057 32 Y CB 0.038 38.703 38.460 0.342 0.000 1.018 32 Y HN 0.576 nan 8.280 nan 0.000 0.471 33 N N -0.628 117.910 118.700 -0.270 0.000 2.433 33 N HA -0.006 4.734 4.740 -0.000 0.000 0.213 33 N C 1.114 176.562 175.510 -0.104 0.000 1.032 33 N CA 0.980 53.843 53.050 -0.312 0.000 1.047 33 N CB -0.317 37.951 38.487 -0.365 0.000 1.293 33 N HN 0.438 nan 8.380 nan 0.000 0.524 34 Q N 0.347 120.119 119.800 -0.047 0.000 2.139 34 Q HA 0.150 4.490 4.340 -0.000 0.000 0.219 34 Q C -0.832 175.177 176.000 0.016 0.000 0.805 34 Q CA -0.048 55.744 55.803 -0.019 0.000 1.024 34 Q CB 0.979 29.706 28.738 -0.019 0.000 1.163 34 Q HN 0.261 nan 8.270 nan 0.000 0.485 35 E N 1.414 121.647 120.200 0.056 0.000 2.114 35 E HA 0.103 4.453 4.350 -0.000 0.000 0.266 35 E C -1.126 175.530 176.600 0.094 0.000 0.896 35 E CA -0.260 56.193 56.400 0.088 0.000 0.750 35 E CB 1.050 30.832 29.700 0.137 0.000 1.121 35 E HN 0.159 nan 8.360 nan 0.000 0.413 36 E N 2.972 123.204 120.200 0.053 0.000 2.366 36 E HA -0.004 4.346 4.350 -0.000 0.000 0.266 36 E C 0.255 176.905 176.600 0.083 0.000 1.015 36 E CA 0.277 56.701 56.400 0.040 0.000 0.906 36 E CB 0.686 30.399 29.700 0.022 0.000 0.979 36 E HN 0.625 nan 8.360 nan 0.000 0.443 37 S N 3.211 118.981 115.700 0.115 0.000 2.527 37 S HA 0.151 4.621 4.470 -0.000 0.000 0.227 37 S C 0.387 175.076 174.600 0.149 0.000 1.059 37 S CA -0.115 58.173 58.200 0.146 0.000 0.919 37 S CB 0.950 64.278 63.200 0.213 0.000 0.805 37 S HN 0.333 nan 8.310 nan 0.000 0.500 38 V N 1.784 121.808 119.914 0.185 0.000 3.120 38 V HA 0.805 4.925 4.120 -0.000 0.000 0.303 38 V C -2.058 174.203 176.094 0.278 0.000 1.238 38 V CA -1.045 61.404 62.300 0.248 0.000 1.008 38 V CB 2.344 34.360 31.823 0.322 0.000 1.064 38 V HN 0.834 nan 8.190 nan 0.000 0.434 39 R N 3.647 124.341 120.500 0.324 0.000 2.716 39 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 39 R C -2.277 174.182 176.300 0.265 0.000 1.028 39 R CA -0.720 55.539 56.100 0.265 0.000 0.883 39 R CB 1.635 31.999 30.300 0.107 0.000 1.250 39 R HN 0.725 nan 8.270 nan 0.000 0.465 40 F N 1.915 121.838 119.950 -0.045 0.000 2.460 40 F HA 0.415 4.942 4.527 -0.000 0.000 0.341 40 F C -1.242 174.467 175.800 -0.151 0.000 1.130 40 F CA -0.778 57.038 58.000 -0.306 0.000 0.962 40 F CB 1.774 40.288 39.000 -0.812 0.000 1.171 40 F HN 0.623 nan 8.300 nan 0.000 0.436 41 D N 3.518 123.449 120.400 -0.781 0.000 2.349 41 D HA 0.147 4.787 4.640 -0.000 0.000 0.232 41 D C 0.961 176.799 176.300 -0.769 0.000 1.071 41 D CA 0.041 53.733 54.000 -0.513 0.000 0.832 41 D CB 1.983 42.596 40.800 -0.312 0.000 1.086 41 D HN 0.625 nan 8.370 nan 0.000 0.504 42 S N 2.716 118.190 115.700 -0.378 0.000 2.440 42 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 42 S C 1.104 175.592 174.600 -0.186 0.000 1.010 42 S CA 0.812 58.909 58.200 -0.171 0.000 0.972 42 S CB 0.077 63.340 63.200 0.105 0.000 0.774 42 S HN 0.425 nan 8.310 nan 0.000 0.501 43 D N 1.012 121.295 120.400 -0.195 0.000 2.269 43 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 43 D C 1.860 178.057 176.300 -0.171 0.000 0.963 43 D CA 0.563 54.470 54.000 -0.155 0.000 0.864 43 D CB -0.071 40.642 40.800 -0.144 0.000 0.936 43 D HN 0.395 nan 8.370 nan 0.000 0.505 44 V N -0.766 118.995 119.914 -0.255 0.000 2.685 44 V HA 0.188 4.308 4.120 -0.000 0.000 0.244 44 V C 1.950 177.914 176.094 -0.217 0.000 1.054 44 V CA 1.182 63.349 62.300 -0.222 0.000 1.076 44 V CB 0.119 31.797 31.823 -0.242 0.000 0.725 44 V HN 0.351 nan 8.190 nan 0.000 0.467 45 G N 1.052 109.644 108.800 -0.348 0.000 2.195 45 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 45 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 45 G C 0.123 175.016 174.900 -0.012 0.000 0.984 45 G CA 0.415 45.427 45.100 -0.146 0.000 0.633 45 G HN 0.713 nan 8.290 nan 0.000 0.525 46 E N -1.284 118.806 120.200 -0.182 0.000 2.445 46 E HA 0.649 4.999 4.350 -0.000 0.000 0.279 46 E C -0.937 175.684 176.600 0.035 0.000 1.018 46 E CA -1.430 55.039 56.400 0.116 0.000 0.816 46 E CB 0.768 30.558 29.700 0.150 0.000 1.356 46 E HN 0.128 nan 8.360 nan 0.000 0.462 47 Y N 0.460 120.947 120.300 0.313 0.000 2.397 47 Y HA 0.335 4.885 4.550 -0.000 0.000 0.335 47 Y C 0.384 176.374 175.900 0.149 0.000 1.213 47 Y CA 0.029 58.302 58.100 0.288 0.000 1.391 47 Y CB 0.803 39.508 38.460 0.407 0.000 1.293 47 Y HN 0.159 nan 8.280 nan 0.000 0.557 48 R N 1.649 122.318 120.500 0.282 0.000 2.538 48 R HA 0.536 4.876 4.340 -0.000 0.000 0.292 48 R C -0.949 175.450 176.300 0.165 0.000 1.008 48 R CA -1.192 55.004 56.100 0.160 0.000 0.896 48 R CB 1.723 32.063 30.300 0.066 0.000 1.187 48 R HN 0.759 nan 8.270 nan 0.000 0.440 49 A N 2.281 125.175 122.820 0.125 0.000 2.477 49 A HA 0.247 4.567 4.320 -0.000 0.000 0.246 49 A C 1.023 178.656 177.584 0.082 0.000 1.078 49 A CA -0.241 51.856 52.037 0.101 0.000 0.770 49 A CB 0.475 19.511 19.000 0.061 0.000 1.011 49 A HN 0.497 nan 8.150 nan 0.000 0.494 50 V N 1.881 121.846 119.914 0.085 0.000 3.125 50 V HA 0.088 4.208 4.120 -0.000 0.000 0.249 50 V C 1.227 177.354 176.094 0.055 0.000 1.113 50 V CA 1.829 64.168 62.300 0.065 0.000 1.106 50 V CB -0.583 31.280 31.823 0.067 0.000 0.768 50 V HN 1.104 nan 8.190 nan 0.000 0.468 51 T N -4.685 109.905 114.554 0.060 0.000 2.841 51 T HA 0.356 4.706 4.350 -0.000 0.000 0.296 51 T C 0.500 175.224 174.700 0.040 0.000 1.166 51 T CA -0.559 61.572 62.100 0.051 0.000 1.007 51 T CB 2.123 71.029 68.868 0.063 0.000 1.253 51 T HN -0.110 nan 8.240 nan 0.000 0.511 52 E N 0.209 120.426 120.200 0.027 0.000 2.130 52 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 52 E C 1.892 178.492 176.600 -0.001 0.000 0.998 52 E CA 0.656 57.062 56.400 0.010 0.000 0.806 52 E CB -0.299 29.404 29.700 0.005 0.000 0.738 52 E HN 0.539 nan 8.360 nan 0.000 0.459 53 L N 0.340 121.569 121.223 0.011 0.000 2.127 53 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 53 L C 1.859 178.720 176.870 -0.015 0.000 1.089 53 L CA 2.035 56.869 54.840 -0.009 0.000 0.757 53 L CB -0.889 41.184 42.059 0.023 0.000 0.899 53 L HN 0.135 nan 8.230 nan 0.000 0.434 54 G N -1.524 107.289 108.800 0.022 0.000 2.939 54 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.210 54 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.210 54 G C 1.602 176.480 174.900 -0.036 0.000 1.160 54 G CA -0.162 44.948 45.100 0.017 0.000 0.770 54 G HN 0.273 nan 8.290 nan 0.000 0.543 55 R N 0.770 121.253 120.500 -0.028 0.000 2.113 55 R HA -0.143 4.197 4.340 -0.000 0.000 0.244 55 R C -0.189 176.062 176.300 -0.082 0.000 1.142 55 R CA 2.050 58.130 56.100 -0.034 0.000 0.953 55 R CB -1.007 29.278 30.300 -0.025 0.000 0.860 55 R HN 0.309 nan 8.270 nan 0.000 0.438 56 P HA -0.144 nan 4.420 nan 0.000 0.215 56 P C 0.363 177.499 177.300 -0.274 0.000 1.153 56 P CA 1.345 64.339 63.100 -0.176 0.000 0.853 56 P CB -0.013 31.567 31.700 -0.201 0.000 0.788 57 D N -0.661 119.487 120.400 -0.419 0.000 2.123 57 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 57 D C 2.022 177.935 176.300 -0.645 0.000 0.976 57 D CA 1.418 54.881 54.000 -0.895 0.000 0.831 57 D CB -0.739 39.318 40.800 -1.240 0.000 0.974 57 D HN 0.055 nan 8.370 nan 0.000 0.469 58 A N 1.292 123.980 122.820 -0.220 0.000 1.883 58 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 58 A C 2.148 179.757 177.584 0.041 0.000 1.186 58 A CA 1.993 54.056 52.037 0.044 0.000 0.624 58 A CB -0.685 18.389 19.000 0.124 0.000 0.822 58 A HN 0.280 nan 8.150 nan 0.000 0.444 59 E N -1.876 118.317 120.200 -0.012 0.000 2.077 59 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 59 E C 1.892 178.519 176.600 0.046 0.000 0.989 59 E CA 1.451 57.866 56.400 0.026 0.000 0.800 59 E CB -0.325 29.379 29.700 0.007 0.000 0.746 59 E HN 0.703 nan 8.360 nan 0.000 0.452 60 Y N -0.337 119.854 120.300 -0.181 0.000 2.263 60 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 60 Y C 1.648 177.536 175.900 -0.020 0.000 1.130 60 Y CA 1.436 59.438 58.100 -0.163 0.000 1.179 60 Y CB -0.289 37.983 38.460 -0.313 0.000 0.998 60 Y HN 0.186 nan 8.280 nan 0.000 0.532 61 W N 0.614 121.766 121.300 -0.246 0.000 2.436 61 W HA -0.093 4.567 4.660 -0.000 0.000 0.284 61 W C 1.839 178.278 176.519 -0.132 0.000 1.225 61 W CA 0.907 58.023 57.345 -0.382 0.000 1.271 61 W CB -1.227 27.792 29.460 -0.734 0.000 1.114 61 W HN 0.157 nan 8.180 nan 0.000 0.559 62 N N 0.141 118.971 118.700 0.218 0.000 2.453 62 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 62 N C 1.745 177.323 175.510 0.115 0.000 1.041 62 N CA 1.541 54.731 53.050 0.234 0.000 0.900 62 N CB -0.516 38.109 38.487 0.229 0.000 0.961 62 N HN 0.101 nan 8.380 nan 0.000 0.443 63 S N -0.619 115.107 115.700 0.043 0.000 2.603 63 S HA 0.073 4.543 4.470 -0.000 0.000 0.220 63 S C 0.571 175.158 174.600 -0.021 0.000 0.967 63 S CA -0.095 58.114 58.200 0.014 0.000 0.920 63 S CB 0.019 63.228 63.200 0.016 0.000 0.773 63 S HN 0.181 nan 8.310 nan 0.000 0.529 64 Q N 1.005 120.779 119.800 -0.043 0.000 2.465 64 Q HA 0.360 4.700 4.340 -0.000 0.000 0.237 64 Q C 0.143 176.142 176.000 -0.003 0.000 1.051 64 Q CA -0.629 55.142 55.803 -0.053 0.000 0.874 64 Q CB 1.342 30.010 28.738 -0.116 0.000 1.207 64 Q HN 0.035 nan 8.270 nan 0.000 0.508 65 K N 1.341 121.743 120.400 0.005 0.000 2.074 65 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 65 K C 1.021 177.620 176.600 -0.001 0.000 1.048 65 K CA 1.525 57.820 56.287 0.013 0.000 0.926 65 K CB 0.114 32.622 32.500 0.013 0.000 0.713 65 K HN 0.538 nan 8.250 nan 0.000 0.444 66 D N -0.070 120.321 120.400 -0.014 0.000 2.117 66 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 66 D C 1.869 178.142 176.300 -0.044 0.000 0.987 66 D CA 0.831 54.815 54.000 -0.026 0.000 0.829 66 D CB -0.162 40.622 40.800 -0.027 0.000 0.961 66 D HN 0.059 nan 8.370 nan 0.000 0.460 67 L N 0.584 121.779 121.223 -0.046 0.000 1.994 67 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 67 L C 2.186 179.009 176.870 -0.079 0.000 1.071 67 L CA 1.273 56.072 54.840 -0.069 0.000 0.745 67 L CB -0.646 41.377 42.059 -0.060 0.000 0.892 67 L HN -0.070 nan 8.230 nan 0.000 0.431 68 L N -0.044 121.172 121.223 -0.012 0.000 2.042 68 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 68 L C 2.612 179.444 176.870 -0.063 0.000 1.076 68 L CA 2.018 56.849 54.840 -0.015 0.000 0.749 68 L CB -0.850 41.265 42.059 0.092 0.000 0.893 68 L HN 0.530 nan 8.230 nan 0.000 0.432 69 E N -1.439 118.739 120.200 -0.036 0.000 2.077 69 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 69 E C 2.156 178.715 176.600 -0.069 0.000 0.989 69 E CA 1.042 57.422 56.400 -0.032 0.000 0.800 69 E CB -0.085 29.604 29.700 -0.019 0.000 0.746 69 E HN 0.431 nan 8.360 nan 0.000 0.452 70 Q N 0.632 120.371 119.800 -0.102 0.000 2.050 70 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 70 Q C 2.193 178.077 176.000 -0.194 0.000 0.980 70 Q CA 1.410 57.137 55.803 -0.127 0.000 0.840 70 Q CB -0.112 28.544 28.738 -0.137 0.000 0.898 70 Q HN 0.072 nan 8.270 nan 0.000 0.424 71 R N 0.369 120.671 120.500 -0.332 0.000 2.105 71 R HA -0.053 4.287 4.340 -0.000 0.000 0.239 71 R C 2.365 178.433 176.300 -0.387 0.000 1.135 71 R CA 1.562 57.293 56.100 -0.615 0.000 0.967 71 R CB -0.354 29.125 30.300 -1.368 0.000 0.861 71 R HN 0.252 nan 8.270 nan 0.000 0.442 72 R N -0.942 119.457 120.500 -0.169 0.000 2.148 72 R HA 0.017 4.357 4.340 -0.000 0.000 0.227 72 R C 1.655 177.986 176.300 0.052 0.000 1.103 72 R CA 1.312 57.453 56.100 0.069 0.000 0.983 72 R CB -0.052 30.301 30.300 0.087 0.000 0.874 72 R HN 0.190 nan 8.270 nan 0.000 0.451 73 A N 0.004 122.825 122.820 0.002 0.000 2.267 73 A HA 0.292 4.612 4.320 -0.000 0.000 0.213 73 A C 1.980 179.588 177.584 0.040 0.000 1.192 73 A CA 0.507 52.557 52.037 0.022 0.000 0.851 73 A CB 0.106 19.109 19.000 0.005 0.000 0.881 73 A HN 0.284 nan 8.150 nan 0.000 0.494 74 A N -0.337 122.500 122.820 0.028 0.000 2.024 74 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 74 A C 2.083 179.777 177.584 0.184 0.000 1.164 74 A CA 1.642 53.733 52.037 0.090 0.000 0.643 74 A CB -0.810 18.200 19.000 0.016 0.000 0.806 74 A HN 0.583 nan 8.150 nan 0.000 0.451 75 V N -0.001 119.999 119.914 0.144 0.000 2.568 75 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 75 V C 1.784 177.951 176.094 0.121 0.000 1.072 75 V CA 2.608 64.985 62.300 0.127 0.000 1.084 75 V CB -0.469 31.410 31.823 0.093 0.000 0.676 75 V HN 0.580 nan 8.190 nan 0.000 0.469 76 D N -0.853 119.614 120.400 0.112 0.000 2.468 76 D HA -0.039 4.601 4.640 -0.000 0.000 0.243 76 D C 2.257 178.638 176.300 0.135 0.000 0.994 76 D CA 1.792 55.857 54.000 0.108 0.000 0.932 76 D CB -0.585 40.260 40.800 0.075 0.000 1.078 76 D HN 0.605 nan 8.370 nan 0.000 0.473 77 T N -1.535 113.088 114.554 0.115 0.000 2.962 77 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 77 T C 1.854 176.660 174.700 0.177 0.000 1.088 77 T CA 0.845 63.004 62.100 0.097 0.000 1.127 77 T CB -0.203 68.686 68.868 0.034 0.000 0.883 77 T HN 0.099 nan 8.240 nan 0.000 0.493 78 Y N 0.203 120.547 120.300 0.074 0.000 2.453 78 Y HA 0.280 4.830 4.550 -0.000 0.000 0.273 78 Y C 2.596 178.615 175.900 0.199 0.000 1.130 78 Y CA -0.494 57.665 58.100 0.098 0.000 1.271 78 Y CB -0.413 38.053 38.460 0.011 0.000 1.253 78 Y HN 0.231 nan 8.280 nan 0.000 0.512 79 c N 1.652 120.277 118.600 0.042 0.000 2.455 79 c HA -0.135 4.435 4.570 -0.000 0.000 0.281 79 c C 2.660 176.948 174.090 0.329 0.000 1.237 79 c CA 1.655 58.028 56.329 0.073 0.000 1.726 79 c CB -1.280 41.247 42.510 0.028 0.000 2.068 79 c HN 0.529 nan 8.230 nan 0.000 0.466 80 R N -0.379 120.294 120.500 0.288 0.000 2.127 80 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 80 R C 2.072 178.479 176.300 0.179 0.000 1.134 80 R CA 1.801 58.046 56.100 0.242 0.000 0.975 80 R CB -0.569 29.822 30.300 0.152 0.000 0.865 80 R HN 0.745 nan 8.270 nan 0.000 0.447 81 H N 1.206 120.334 119.070 0.096 0.000 2.256 81 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 81 H C 1.657 177.009 175.328 0.042 0.000 1.071 81 H CA 1.907 57.993 56.048 0.063 0.000 1.280 81 H CB -0.141 29.656 29.762 0.058 0.000 1.370 81 H HN 0.052 nan 8.280 nan 0.000 0.490 82 N N -0.353 118.282 118.700 -0.109 0.000 2.364 82 N HA -0.184 4.556 4.740 -0.000 0.000 0.183 82 N C 1.612 177.015 175.510 -0.179 0.000 1.022 82 N CA 1.126 54.064 53.050 -0.187 0.000 0.883 82 N CB -0.533 37.877 38.487 -0.129 0.000 0.965 82 N HN 0.495 nan 8.380 nan 0.000 0.438 83 Y N 1.152 121.299 120.300 -0.255 0.000 2.220 83 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 83 Y C 2.359 178.060 175.900 -0.332 0.000 1.129 83 Y CA 1.635 59.491 58.100 -0.406 0.000 1.161 83 Y CB -0.605 37.478 38.460 -0.629 0.000 0.997 83 Y HN 0.008 nan 8.280 nan 0.000 0.522 84 G N -0.583 108.219 108.800 0.003 0.000 2.422 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 84 G C 1.663 176.461 174.900 -0.170 0.000 1.146 84 G CA 1.332 46.403 45.100 -0.048 0.000 0.769 84 G HN 0.358 nan 8.290 nan 0.000 0.547 85 V N 1.047 120.809 119.914 -0.254 0.000 2.358 85 V HA 0.010 4.130 4.120 -0.000 0.000 0.246 85 V C 2.901 178.875 176.094 -0.201 0.000 1.047 85 V CA 2.017 64.199 62.300 -0.197 0.000 1.035 85 V CB -0.623 31.064 31.823 -0.226 0.000 0.658 85 V HN 0.444 nan 8.190 nan 0.000 0.452 86 G N -1.176 107.371 108.800 -0.421 0.000 2.939 86 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.210 86 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.210 86 G C 1.315 175.614 174.900 -1.002 0.000 1.160 86 G CA 0.519 45.065 45.100 -0.923 0.000 0.770 86 G HN 0.555 nan 8.290 nan 0.000 0.543 87 E N 1.773 121.558 120.200 -0.691 0.000 2.086 87 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 87 E C 2.628 178.985 176.600 -0.406 0.000 1.012 87 E CA 2.005 58.032 56.400 -0.620 0.000 0.812 87 E CB -0.174 29.250 29.700 -0.461 0.000 0.743 87 E HN 0.490 nan 8.360 nan 0.000 0.453 88 S N 0.141 115.683 115.700 -0.263 0.000 2.383 88 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 88 S C 1.632 176.219 174.600 -0.022 0.000 1.030 88 S CA 1.331 59.481 58.200 -0.083 0.000 1.002 88 S CB -0.681 62.541 63.200 0.036 0.000 0.829 88 S HN 0.518 nan 8.310 nan 0.000 0.467 89 F N 1.630 121.487 119.950 -0.155 0.000 2.639 89 F HA 0.524 5.051 4.527 -0.000 0.000 0.302 89 F C 1.371 177.045 175.800 -0.210 0.000 1.097 89 F CA -0.058 57.827 58.000 -0.190 0.000 1.294 89 F CB -0.491 38.366 39.000 -0.238 0.000 1.027 89 F HN 0.333 nan 8.300 nan 0.000 0.550 90 T N -3.688 110.663 114.554 -0.338 0.000 3.400 90 T HA 0.116 4.466 4.350 -0.000 0.000 0.228 90 T C 1.523 176.237 174.700 0.024 0.000 0.992 90 T CA 0.840 62.870 62.100 -0.117 0.000 1.222 90 T CB -0.789 67.938 68.868 -0.235 0.000 1.236 90 T HN -0.066 nan 8.240 nan 0.000 0.357 91 V N 2.353 122.166 119.914 -0.168 0.000 2.392 91 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 91 V C 2.523 178.603 176.094 -0.022 0.000 1.059 91 V CA 2.190 64.417 62.300 -0.122 0.000 1.051 91 V CB -0.914 30.722 31.823 -0.312 0.000 0.658 91 V HN 0.555 nan 8.190 nan 0.000 0.455 92 Q N -1.056 118.719 119.800 -0.042 0.000 2.319 92 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 92 Q C 1.131 177.174 176.000 0.072 0.000 0.896 92 Q CA -0.236 55.572 55.803 0.008 0.000 0.942 92 Q CB 0.249 28.972 28.738 -0.025 0.000 1.083 92 Q HN 0.540 nan 8.270 nan 0.000 0.510 93 R N 1.442 122.011 120.500 0.115 0.000 2.484 93 R HA 0.103 4.443 4.340 -0.000 0.000 0.293 93 R C -0.827 175.647 176.300 0.290 0.000 1.023 93 R CA 0.555 56.740 56.100 0.142 0.000 1.037 93 R CB 0.402 30.722 30.300 0.034 0.000 0.951 93 R HN -0.046 nan 8.270 nan 0.000 0.418 94 R N 3.207 123.842 120.500 0.225 0.000 2.515 94 R HA 0.383 4.723 4.340 -0.000 0.000 0.291 94 R C -1.616 174.836 176.300 0.253 0.000 1.046 94 R CA -0.710 55.559 56.100 0.280 0.000 0.914 94 R CB 2.489 32.901 30.300 0.187 0.000 1.191 94 R HN 0.353 nan 8.270 nan 0.000 0.435 95 V N 2.312 122.430 119.914 0.339 0.000 2.525 95 V HA 0.251 4.371 4.120 -0.000 0.000 0.299 95 V C -0.076 176.159 176.094 0.235 0.000 1.034 95 V CA -0.873 61.577 62.300 0.250 0.000 0.863 95 V CB 1.684 33.654 31.823 0.245 0.000 0.999 95 V HN 0.715 nan 8.190 nan 0.000 0.423 96 E N 6.737 127.025 120.200 0.147 0.000 2.392 96 E HA 0.213 4.563 4.350 -0.000 0.000 0.264 96 E C -2.209 174.415 176.600 0.039 0.000 1.024 96 E CA -1.341 55.100 56.400 0.069 0.000 0.903 96 E CB 1.138 30.873 29.700 0.059 0.000 0.963 96 E HN 0.453 nan 8.360 nan 0.000 0.432 97 P HA 0.087 nan 4.420 nan 0.000 0.278 97 P C -1.273 176.031 177.300 0.006 0.000 1.238 97 P CA -0.183 62.906 63.100 -0.018 0.000 0.794 97 P CB 0.782 32.287 31.700 -0.324 0.000 0.955 98 K N 2.023 122.463 120.400 0.067 0.000 2.248 98 K HA 0.380 4.700 4.320 -0.000 0.000 0.281 98 K C -1.143 175.482 176.600 0.040 0.000 1.054 98 K CA -0.606 55.714 56.287 0.055 0.000 0.903 98 K CB 0.475 33.023 32.500 0.079 0.000 1.077 98 K HN 0.200 nan 8.250 nan 0.000 0.474 99 V N 3.366 123.291 119.914 0.017 0.000 2.448 99 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 99 V C -0.283 175.842 176.094 0.050 0.000 1.025 99 V CA -0.777 61.526 62.300 0.006 0.000 0.859 99 V CB 1.496 33.289 31.823 -0.051 0.000 0.988 99 V HN 0.901 nan 8.190 nan 0.000 0.431 100 T N 3.767 118.377 114.554 0.094 0.000 2.933 100 T HA 0.686 5.036 4.350 -0.000 0.000 0.305 100 T C -1.464 173.357 174.700 0.202 0.000 1.092 100 T CA -0.279 61.925 62.100 0.173 0.000 1.008 100 T CB 1.792 70.797 68.868 0.229 0.000 1.102 100 T HN 0.379 nan 8.240 nan 0.000 0.469 101 V N 6.322 126.381 119.914 0.241 0.000 2.495 101 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 101 V C -1.250 175.034 176.094 0.316 0.000 1.031 101 V CA -0.539 61.878 62.300 0.196 0.000 0.871 101 V CB 1.089 33.077 31.823 0.274 0.000 0.988 101 V HN 0.917 nan 8.190 nan 0.000 0.432 102 Y N 4.132 124.483 120.300 0.087 0.000 2.592 102 Y HA 0.769 5.319 4.550 -0.000 0.000 0.334 102 Y C -3.111 172.658 175.900 -0.218 0.000 1.136 102 Y CA -2.998 55.094 58.100 -0.013 0.000 1.042 102 Y CB 1.390 39.885 38.460 0.058 0.000 1.325 102 Y HN 0.419 nan 8.280 nan 0.000 0.457 103 P HA 0.073 nan 4.420 nan 0.000 0.272 103 P C -0.110 177.155 177.300 -0.058 0.000 1.223 103 P CA -0.050 62.861 63.100 -0.316 0.000 0.784 103 P CB 1.750 33.264 31.700 -0.312 0.000 0.923 104 S N 1.070 116.699 115.700 -0.118 0.000 2.576 104 S HA 0.063 4.533 4.470 -0.000 0.000 0.276 104 S C 1.114 175.725 174.600 0.017 0.000 1.339 104 S CA -0.280 57.905 58.200 -0.024 0.000 1.039 104 S CB 0.118 63.272 63.200 -0.076 0.000 0.902 104 S HN 0.222 nan 8.310 nan 0.000 0.516 105 K N 2.143 122.575 120.400 0.053 0.000 2.504 105 K HA 0.042 4.362 4.320 -0.000 0.000 0.195 105 K C 1.673 178.283 176.600 0.016 0.000 1.036 105 K CA 0.865 57.175 56.287 0.039 0.000 0.984 105 K CB -0.215 32.311 32.500 0.044 0.000 0.788 105 K HN 0.529 nan 8.250 nan 0.000 0.488 106 T N 0.512 115.067 114.554 0.002 0.000 2.697 106 T HA -0.070 4.280 4.350 -0.000 0.000 0.244 106 T C -0.112 174.579 174.700 -0.014 0.000 1.090 106 T CA 0.219 62.313 62.100 -0.010 0.000 1.255 106 T CB -0.026 68.828 68.868 -0.023 0.000 0.931 106 T HN 0.096 nan 8.240 nan 0.000 0.406 107 Q N 0.933 120.715 119.800 -0.031 0.000 2.457 107 Q HA -0.116 4.224 4.340 -0.000 0.000 0.333 107 Q C -1.946 174.050 176.000 -0.008 0.000 1.448 107 Q CA 0.391 56.180 55.803 -0.023 0.000 0.891 107 Q CB -1.694 27.039 28.738 -0.008 0.000 1.142 107 Q HN 0.481 nan 8.270 nan 0.000 0.375 108 P HA -0.140 nan 4.420 nan 0.000 0.199 108 P C 0.887 178.189 177.300 0.003 0.000 1.146 108 P CA 0.651 63.740 63.100 -0.017 0.000 0.905 108 P CB -0.257 31.421 31.700 -0.037 0.000 0.737 109 L N -0.818 120.402 121.223 -0.004 0.000 2.698 109 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 109 L C 1.317 178.283 176.870 0.161 0.000 1.154 109 L CA -0.619 54.254 54.840 0.056 0.000 0.964 109 L CB -0.718 41.343 42.059 0.003 0.000 1.272 109 L HN -0.076 nan 8.230 nan 0.000 0.483 110 Q N 2.783 122.641 119.800 0.097 0.000 1.503 110 Q HA -0.283 4.057 4.340 -0.000 0.000 0.571 110 Q C 0.633 176.728 176.000 0.159 0.000 1.004 110 Q CA 2.115 57.968 55.803 0.084 0.000 0.843 110 Q CB -0.718 28.001 28.738 -0.031 0.000 0.932 110 Q HN 0.757 nan 8.270 nan 0.000 0.361 111 H N 0.787 119.836 119.070 -0.036 0.000 5.256 111 H HA -0.048 4.508 4.556 -0.000 0.000 0.149 111 H C -0.336 174.724 175.328 -0.448 0.000 0.848 111 H CA -0.246 55.695 56.048 -0.178 0.000 1.345 111 H CB -0.907 28.732 29.762 -0.205 0.000 1.527 111 H HN 0.180 nan 8.280 nan 0.000 0.969 112 H N 0.759 119.872 119.070 0.071 0.000 3.094 112 H HA 0.119 4.675 4.556 -0.000 0.000 0.346 112 H C -0.821 174.474 175.328 -0.055 0.000 1.238 112 H CA -0.805 55.236 56.048 -0.013 0.000 1.209 112 H CB 1.521 31.264 29.762 -0.032 0.000 1.911 112 H HN 0.476 nan 8.280 nan 0.000 0.540 113 N N 2.499 121.201 118.700 0.003 0.000 2.540 113 N HA 0.198 4.938 4.740 -0.000 0.000 0.275 113 N C -0.992 174.369 175.510 -0.249 0.000 1.053 113 N CA -0.363 52.617 53.050 -0.116 0.000 0.876 113 N CB 1.642 40.052 38.487 -0.128 0.000 1.284 113 N HN 0.354 nan 8.380 nan 0.000 0.518 114 L N 5.525 126.611 121.223 -0.229 0.000 2.315 114 L HA 0.366 4.706 4.340 -0.000 0.000 0.283 114 L C -0.634 176.003 176.870 -0.388 0.000 1.089 114 L CA -0.298 54.368 54.840 -0.289 0.000 0.833 114 L CB 0.422 42.364 42.059 -0.195 0.000 1.170 114 L HN 0.487 nan 8.230 nan 0.000 0.442 115 L N 5.416 126.318 121.223 -0.535 0.000 2.357 115 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 115 L C -0.436 176.220 176.870 -0.357 0.000 1.080 115 L CA -0.733 53.755 54.840 -0.586 0.000 0.803 115 L CB 1.942 43.483 42.059 -0.862 0.000 1.174 115 L HN 0.295 nan 8.230 nan 0.000 0.443 116 V N 1.757 121.475 119.914 -0.326 0.000 2.407 116 V HA 0.198 4.318 4.120 -0.000 0.000 0.291 116 V C -0.498 175.473 176.094 -0.205 0.000 1.018 116 V CA -0.583 61.543 62.300 -0.291 0.000 0.842 116 V CB 1.757 33.222 31.823 -0.595 0.000 0.996 116 V HN 0.861 nan 8.190 nan 0.000 0.426 117 c N 5.177 123.822 118.600 0.077 0.000 2.223 117 c HA 0.623 5.193 4.570 -0.000 0.000 0.324 117 c C 0.764 174.824 174.090 -0.050 0.000 1.196 117 c CA -0.271 56.039 56.329 -0.032 0.000 1.628 117 c CB -0.068 42.299 42.510 -0.237 0.000 2.229 117 c HN 0.913 nan 8.230 nan 0.000 0.486 118 S N 4.605 120.295 115.700 -0.017 0.000 2.438 118 S HA 0.698 5.168 4.470 -0.000 0.000 0.293 118 S C -0.672 173.969 174.600 0.069 0.000 1.141 118 S CA -0.395 57.855 58.200 0.084 0.000 1.080 118 S CB 0.535 63.880 63.200 0.241 0.000 0.978 118 S HN 0.714 nan 8.310 nan 0.000 0.479 119 V N 5.397 125.357 119.914 0.077 0.000 2.443 119 V HA 0.683 4.803 4.120 -0.000 0.000 0.293 119 V C -0.162 176.097 176.094 0.275 0.000 1.021 119 V CA -0.598 61.735 62.300 0.055 0.000 0.848 119 V CB 1.139 32.885 31.823 -0.129 0.000 0.998 119 V HN 0.990 nan 8.190 nan 0.000 0.424 120 S N 2.102 117.983 115.700 0.301 0.000 2.685 120 S HA 0.837 5.307 4.470 -0.000 0.000 0.282 120 S C 0.648 175.450 174.600 0.335 0.000 1.159 120 S CA -0.088 58.325 58.200 0.356 0.000 0.833 120 S CB 1.760 65.073 63.200 0.188 0.000 1.151 120 S HN 2.212 nan 8.310 nan 0.000 0.485 121 G N 0.322 109.229 108.800 0.178 0.000 2.179 121 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 121 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 121 G C -0.202 174.814 174.900 0.193 0.000 1.010 121 G CA 0.792 45.970 45.100 0.131 0.000 0.736 121 G HN 1.534 nan 8.290 nan 0.000 0.513 122 F N -1.606 118.411 119.950 0.112 0.000 2.450 122 F HA 0.894 5.421 4.527 -0.000 0.000 0.328 122 F C -0.232 175.771 175.800 0.339 0.000 1.068 122 F CA -2.919 55.130 58.000 0.081 0.000 1.007 122 F CB 1.099 39.949 39.000 -0.251 0.000 1.251 122 F HN 0.180 nan 8.300 nan 0.000 0.492 123 Y N 1.655 122.204 120.300 0.416 0.000 2.474 123 Y HA 0.414 4.964 4.550 -0.000 0.000 0.326 123 Y C -2.899 173.285 175.900 0.473 0.000 1.160 123 Y CA -2.288 56.063 58.100 0.419 0.000 1.056 123 Y CB 2.066 40.744 38.460 0.365 0.000 1.330 123 Y HN 0.541 nan 8.280 nan 0.000 0.447 124 P HA 0.153 nan 4.420 nan 0.000 0.288 124 P C 0.369 177.284 177.300 -0.641 0.000 1.291 124 P CA 0.608 63.086 63.100 -1.037 0.000 0.766 124 P CB 0.881 32.174 31.700 -0.679 0.000 1.242 125 G N -0.947 107.144 108.800 -1.182 0.000 2.511 125 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 125 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 125 G C 0.877 175.518 174.900 -0.431 0.000 1.133 125 G CA 0.301 44.564 45.100 -1.394 0.000 0.792 125 G HN 0.600 nan 8.290 nan 0.000 0.539 126 S N 0.070 115.571 115.700 -0.331 0.000 2.515 126 S HA 0.443 4.913 4.470 -0.000 0.000 0.285 126 S C -0.376 174.168 174.600 -0.092 0.000 1.265 126 S CA -0.228 57.856 58.200 -0.192 0.000 1.079 126 S CB 0.007 63.080 63.200 -0.212 0.000 0.877 126 S HN 0.292 nan 8.310 nan 0.000 0.493 127 I N 3.366 123.910 120.570 -0.044 0.000 2.882 127 I HA 0.375 4.545 4.170 -0.000 0.000 0.298 127 I C -1.696 174.385 176.117 -0.060 0.000 1.462 127 I CA -0.472 60.811 61.300 -0.029 0.000 1.000 127 I CB 1.945 39.888 38.000 -0.095 0.000 1.340 127 I HN 0.606 nan 8.210 nan 0.000 0.462 128 E N 5.753 125.912 120.200 -0.068 0.000 2.216 128 E HA 0.497 4.847 4.350 -0.000 0.000 0.260 128 E C -1.512 175.046 176.600 -0.071 0.000 0.880 128 E CA -0.704 55.664 56.400 -0.052 0.000 0.765 128 E CB 2.706 32.389 29.700 -0.028 0.000 1.174 128 E HN 0.260 nan 8.360 nan 0.000 0.417 129 V N 3.993 123.862 119.914 -0.074 0.000 2.409 129 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 129 V C -0.048 176.000 176.094 -0.078 0.000 1.020 129 V CA -0.681 61.553 62.300 -0.109 0.000 0.848 129 V CB 1.197 32.939 31.823 -0.135 0.000 0.990 129 V HN 0.581 nan 8.190 nan 0.000 0.430 130 R N 2.702 123.163 120.500 -0.065 0.000 2.795 130 R HA 0.542 4.882 4.340 -0.000 0.000 0.275 130 R C -1.715 174.563 176.300 -0.036 0.000 0.981 130 R CA -0.670 55.412 56.100 -0.030 0.000 0.917 130 R CB 2.612 32.936 30.300 0.039 0.000 1.202 130 R HN 0.612 nan 8.270 nan 0.000 0.469 131 W N 1.439 122.676 121.300 -0.104 0.000 2.606 131 W HA 0.496 5.156 4.660 -0.000 0.000 0.332 131 W C -0.796 175.613 176.519 -0.183 0.000 1.052 131 W CA -0.334 57.018 57.345 0.012 0.000 1.223 131 W CB 1.271 30.725 29.460 -0.010 0.000 1.383 131 W HN 0.324 nan 8.180 nan 0.000 0.524 132 F N 1.783 121.993 119.950 0.432 0.000 2.578 132 F HA 0.436 4.963 4.527 -0.000 0.000 0.311 132 F C -0.081 175.887 175.800 0.281 0.000 1.094 132 F CA -1.393 56.767 58.000 0.266 0.000 0.923 132 F CB 2.038 41.127 39.000 0.149 0.000 1.230 132 F HN 0.123 nan 8.300 nan 0.000 0.450 133 R N 3.045 123.735 120.500 0.317 0.000 2.287 133 R HA 0.350 4.690 4.340 -0.000 0.000 0.316 133 R C -0.516 175.795 176.300 0.018 0.000 1.050 133 R CA -0.167 55.983 56.100 0.084 0.000 0.983 133 R CB -0.056 30.306 30.300 0.103 0.000 1.140 133 R HN 0.812 nan 8.270 nan 0.000 0.528 134 N N 3.224 121.909 118.700 -0.025 0.000 2.783 134 N HA -0.178 4.562 4.740 -0.000 0.000 0.247 134 N C 0.480 176.020 175.510 0.048 0.000 1.089 134 N CA 1.371 54.411 53.050 -0.016 0.000 0.690 134 N CB -1.071 37.384 38.487 -0.053 0.000 0.991 134 N HN 1.071 nan 8.380 nan 0.000 0.552 135 G N -0.543 108.319 108.800 0.104 0.000 2.199 135 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.254 135 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.254 135 G C -0.132 174.915 174.900 0.244 0.000 0.982 135 G CA 0.796 45.958 45.100 0.102 0.000 0.632 135 G HN 0.774 nan 8.290 nan 0.000 0.529 136 Q N 0.253 120.225 119.800 0.287 0.000 2.333 136 Q HA 0.702 5.042 4.340 -0.000 0.000 0.267 136 Q C -0.216 175.925 176.000 0.234 0.000 1.012 136 Q CA -0.838 55.126 55.803 0.269 0.000 0.824 136 Q CB 2.113 30.927 28.738 0.127 0.000 1.290 136 Q HN 0.385 nan 8.270 nan 0.000 0.449 137 E N 2.051 122.277 120.200 0.043 0.000 2.442 137 E HA -0.046 4.304 4.350 -0.000 0.000 0.262 137 E C -0.616 175.854 176.600 -0.217 0.000 1.004 137 E CA 0.087 56.175 56.400 -0.519 0.000 0.928 137 E CB 0.713 30.079 29.700 -0.557 0.000 0.937 137 E HN 0.450 nan 8.360 nan 0.000 0.446 138 E N 3.418 123.490 120.200 -0.214 0.000 2.197 138 E HA 0.101 4.451 4.350 -0.000 0.000 0.281 138 E C 0.074 176.629 176.600 -0.074 0.000 0.995 138 E CA -0.443 55.918 56.400 -0.065 0.000 0.808 138 E CB 1.620 31.325 29.700 0.008 0.000 1.093 138 E HN 0.396 nan 8.360 nan 0.000 0.394 139 K N 0.761 121.132 120.400 -0.048 0.000 2.190 139 K HA 0.219 4.539 4.320 -0.000 0.000 0.202 139 K C 0.748 177.329 176.600 -0.033 0.000 1.045 139 K CA 0.286 56.548 56.287 -0.041 0.000 0.976 139 K CB 0.180 32.661 32.500 -0.031 0.000 0.849 139 K HN 0.470 nan 8.250 nan 0.000 0.468 140 A N -0.437 122.364 122.820 -0.032 0.000 2.264 140 A HA 0.549 4.869 4.320 -0.000 0.000 0.304 140 A C 0.987 178.536 177.584 -0.060 0.000 1.100 140 A CA 0.375 52.388 52.037 -0.039 0.000 0.839 140 A CB 0.346 19.328 19.000 -0.032 0.000 1.121 140 A HN 0.454 nan 8.150 nan 0.000 0.496 141 G N -1.196 107.560 108.800 -0.073 0.000 2.267 141 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 141 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 141 G C 0.326 175.149 174.900 -0.127 0.000 0.998 141 G CA 0.303 45.335 45.100 -0.113 0.000 0.620 141 G HN 1.447 nan 8.290 nan 0.000 0.529 142 V N 1.055 120.918 119.914 -0.084 0.000 2.555 142 V HA 0.571 4.691 4.120 -0.000 0.000 0.286 142 V C 0.513 176.593 176.094 -0.022 0.000 1.044 142 V CA -0.138 62.136 62.300 -0.043 0.000 1.026 142 V CB 1.574 33.413 31.823 0.027 0.000 0.981 142 V HN 0.472 nan 8.190 nan 0.000 0.480 143 V N 3.578 123.488 119.914 -0.007 0.000 2.777 143 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 143 V C -0.315 175.795 176.094 0.026 0.000 1.112 143 V CA -0.344 61.955 62.300 -0.003 0.000 0.917 143 V CB 2.246 34.050 31.823 -0.031 0.000 1.018 143 V HN 0.883 nan 8.190 nan 0.000 0.426 144 S N 1.632 117.349 115.700 0.029 0.000 2.568 144 S HA 0.531 5.001 4.470 -0.000 0.000 0.302 144 S C 0.971 175.592 174.600 0.034 0.000 1.082 144 S CA 0.265 58.489 58.200 0.041 0.000 1.009 144 S CB 1.992 65.219 63.200 0.046 0.000 1.069 144 S HN 1.069 nan 8.310 nan 0.000 0.500 145 T N 0.537 115.117 114.554 0.043 0.000 3.129 145 T HA 0.498 4.848 4.350 -0.000 0.000 0.251 145 T C 1.118 175.846 174.700 0.048 0.000 1.117 145 T CA 0.515 62.639 62.100 0.040 0.000 1.034 145 T CB -0.897 67.998 68.868 0.046 0.000 0.968 145 T HN 1.688 nan 8.240 nan 0.000 0.526 146 G N 1.037 109.871 108.800 0.056 0.000 2.756 146 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.678 146 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.678 146 G C -0.892 174.066 174.900 0.097 0.000 1.349 146 G CA -0.535 44.603 45.100 0.064 0.000 0.847 146 G HN 0.699 nan 8.290 nan 0.000 0.548 147 L N 0.677 121.967 121.223 0.112 0.000 2.313 147 L HA 0.643 4.983 4.340 -0.000 0.000 0.282 147 L C 0.349 177.319 176.870 0.168 0.000 1.092 147 L CA -0.699 54.248 54.840 0.177 0.000 0.831 147 L CB 0.591 42.754 42.059 0.172 0.000 1.159 147 L HN 0.505 nan 8.230 nan 0.000 0.442 148 I N 4.976 125.643 120.570 0.162 0.000 2.339 148 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 148 I C 0.011 176.099 176.117 -0.047 0.000 0.994 148 I CA -0.303 61.032 61.300 0.059 0.000 1.191 148 I CB 1.217 39.233 38.000 0.027 0.000 1.343 148 I HN 0.684 nan 8.210 nan 0.000 0.458 149 Q N 5.709 125.404 119.800 -0.175 0.000 2.349 149 Q HA 0.251 4.591 4.340 -0.000 0.000 0.254 149 Q C 0.398 176.151 176.000 -0.412 0.000 0.980 149 Q CA -0.338 55.117 55.803 -0.580 0.000 0.924 149 Q CB 0.842 29.308 28.738 -0.454 0.000 1.209 149 Q HN 0.428 nan 8.270 nan 0.000 0.445 150 N N 3.183 121.614 118.700 -0.448 0.000 2.515 150 N HA 0.013 4.753 4.740 -0.000 0.000 0.185 150 N C 0.824 176.212 175.510 -0.204 0.000 1.109 150 N CA 0.942 53.842 53.050 -0.250 0.000 0.903 150 N CB 0.435 38.809 38.487 -0.188 0.000 0.969 150 N HN 0.919 nan 8.380 nan 0.000 0.450 151 G N 1.705 110.340 108.800 -0.274 0.000 2.179 151 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 151 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 151 G C -0.017 174.818 174.900 -0.108 0.000 0.977 151 G CA 0.559 45.544 45.100 -0.192 0.000 0.641 151 G HN 0.546 nan 8.290 nan 0.000 0.533 152 D N -1.846 118.503 120.400 -0.085 0.000 2.720 152 D HA 0.272 4.912 4.640 -0.000 0.000 0.285 152 D C 0.548 176.985 176.300 0.228 0.000 1.359 152 D CA -0.970 53.084 54.000 0.090 0.000 0.818 152 D CB -0.883 39.944 40.800 0.045 0.000 1.108 152 D HN 0.633 nan 8.370 nan 0.000 0.474 153 W N -0.140 121.091 121.300 -0.115 0.000 4.706 153 W HA -0.189 4.471 4.660 -0.000 0.000 0.366 153 W C -0.401 176.147 176.519 0.048 0.000 1.382 153 W CA 0.369 57.669 57.345 -0.074 0.000 0.832 153 W CB -2.562 26.759 29.460 -0.232 0.000 2.504 153 W HN 0.047 nan 8.180 nan 0.000 1.403 154 T N -0.032 114.525 114.554 0.006 0.000 2.916 154 T HA 0.712 5.062 4.350 -0.000 0.000 0.305 154 T C -0.748 173.719 174.700 -0.389 0.000 1.119 154 T CA -0.535 61.557 62.100 -0.014 0.000 1.008 154 T CB 1.665 70.523 68.868 -0.016 0.000 1.129 154 T HN -0.162 nan 8.240 nan 0.000 0.480 155 F N 1.533 121.181 119.950 -0.504 0.000 2.631 155 F HA 0.736 5.263 4.527 -0.000 0.000 0.328 155 F C 0.127 175.472 175.800 -0.757 0.000 1.067 155 F CA -0.733 56.826 58.000 -0.734 0.000 0.969 155 F CB 2.042 40.389 39.000 -1.088 0.000 1.332 155 F HN 0.542 nan 8.300 nan 0.000 0.490 156 Q N -0.357 119.384 119.800 -0.098 0.000 2.522 156 Q HA 0.732 5.072 4.340 -0.000 0.000 0.285 156 Q C -1.690 174.483 176.000 0.289 0.000 0.982 156 Q CA -0.958 54.969 55.803 0.207 0.000 0.805 156 Q CB 2.701 31.505 28.738 0.111 0.000 1.457 156 Q HN 0.683 nan 8.270 nan 0.000 0.394 157 T N 0.411 115.144 114.554 0.297 0.000 2.893 157 T HA 0.509 4.859 4.350 -0.000 0.000 0.337 157 T C -2.056 172.725 174.700 0.136 0.000 1.587 157 T CA -0.589 61.631 62.100 0.200 0.000 1.066 157 T CB 1.303 70.302 68.868 0.218 0.000 1.414 157 T HN 0.574 nan 8.240 nan 0.000 0.488 158 L N 3.056 124.337 121.223 0.097 0.000 2.381 158 L HA 0.778 5.118 4.340 -0.000 0.000 0.274 158 L C -0.825 176.085 176.870 0.067 0.000 0.988 158 L CA -1.138 53.745 54.840 0.071 0.000 0.824 158 L CB 2.248 44.345 42.059 0.064 0.000 1.263 158 L HN 0.403 nan 8.230 nan 0.000 0.410 159 V N 3.785 123.749 119.914 0.083 0.000 2.325 159 V HA 0.352 4.471 4.120 -0.000 0.000 0.280 159 V C 0.161 176.428 176.094 0.287 0.000 1.016 159 V CA -0.413 61.976 62.300 0.149 0.000 0.818 159 V CB 1.331 33.229 31.823 0.126 0.000 1.019 159 V HN 0.681 nan 8.190 nan 0.000 0.434 160 M N 4.790 124.463 119.600 0.121 0.000 2.228 160 M HA 0.565 5.045 4.480 -0.000 0.000 0.326 160 M C -0.625 175.579 176.300 -0.160 0.000 1.122 160 M CA -0.161 55.133 55.300 -0.010 0.000 1.161 160 M CB 1.012 33.561 32.600 -0.085 0.000 1.437 160 M HN 0.510 nan 8.290 nan 0.000 0.465 161 L N 1.418 122.359 121.223 -0.471 0.000 2.541 161 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 161 L C -1.142 175.385 176.870 -0.571 0.000 0.966 161 L CA -0.443 53.979 54.840 -0.696 0.000 0.871 161 L CB 1.541 42.676 42.059 -1.541 0.000 1.232 161 L HN 0.651 nan 8.230 nan 0.000 0.408 162 E N 2.604 122.578 120.200 -0.376 0.000 2.290 162 E HA 0.602 4.952 4.350 -0.000 0.000 0.277 162 E C -0.517 175.908 176.600 -0.292 0.000 1.035 162 E CA 0.279 56.501 56.400 -0.297 0.000 0.873 162 E CB 0.799 30.365 29.700 -0.223 0.000 1.029 162 E HN 0.729 nan 8.360 nan 0.000 0.419 163 T N -0.074 114.317 114.554 -0.271 0.000 2.883 163 T HA 0.571 4.921 4.350 -0.000 0.000 0.296 163 T C -0.812 173.873 174.700 -0.024 0.000 1.117 163 T CA -0.953 61.004 62.100 -0.238 0.000 1.006 163 T CB 1.262 69.740 68.868 -0.650 0.000 1.191 163 T HN 0.083 nan 8.240 nan 0.000 0.508 164 V N 3.323 123.253 119.914 0.027 0.000 2.235 164 V HA 0.373 4.493 4.120 -0.000 0.000 0.266 164 V C -2.153 173.981 176.094 0.067 0.000 1.055 164 V CA -1.703 60.606 62.300 0.014 0.000 0.844 164 V CB 0.464 32.296 31.823 0.015 0.000 1.097 164 V HN 0.826 nan 8.190 nan 0.000 0.453 165 P HA 0.122 nan 4.420 nan 0.000 0.262 165 P C -0.492 176.877 177.300 0.115 0.000 1.182 165 P CA 0.185 63.393 63.100 0.180 0.000 0.761 165 P CB 0.741 32.538 31.700 0.161 0.000 0.795 166 R N 1.610 122.196 120.500 0.143 0.000 2.502 166 R HA 0.305 4.645 4.340 -0.000 0.000 0.300 166 R C -0.032 176.298 176.300 0.050 0.000 0.984 166 R CA -0.808 55.328 56.100 0.061 0.000 0.882 166 R CB 1.661 31.985 30.300 0.041 0.000 1.180 166 R HN 0.448 nan 8.270 nan 0.000 0.444 167 S N 1.260 116.974 115.700 0.023 0.000 2.702 167 S HA 0.096 4.566 4.470 -0.000 0.000 0.314 167 S C 1.339 175.934 174.600 -0.008 0.000 1.244 167 S CA 1.789 59.992 58.200 0.006 0.000 1.058 167 S CB 0.044 63.240 63.200 -0.007 0.000 0.783 167 S HN 0.905 nan 8.310 nan 0.000 0.503 168 G N 3.795 112.582 108.800 -0.020 0.000 2.254 168 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.225 168 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.225 168 G C -0.139 174.730 174.900 -0.052 0.000 1.003 168 G CA 0.108 45.187 45.100 -0.035 0.000 0.622 168 G HN 0.726 nan 8.290 nan 0.000 0.507 169 E N 0.082 120.249 120.200 -0.056 0.000 2.398 169 E HA 0.437 4.787 4.350 -0.000 0.000 0.263 169 E C -0.296 176.213 176.600 -0.152 0.000 1.046 169 E CA 0.094 56.404 56.400 -0.151 0.000 0.908 169 E CB 1.801 31.356 29.700 -0.243 0.000 0.963 169 E HN 0.162 nan 8.360 nan 0.000 0.431 170 V N 3.804 123.591 119.914 -0.211 0.000 2.325 170 V HA 0.135 4.255 4.120 -0.000 0.000 0.280 170 V C -1.256 174.809 176.094 -0.048 0.000 1.016 170 V CA -0.707 61.551 62.300 -0.070 0.000 0.818 170 V CB -0.062 31.746 31.823 -0.026 0.000 1.019 170 V HN 0.541 nan 8.190 nan 0.000 0.434 171 Y N 2.390 122.866 120.300 0.294 0.000 2.425 171 Y HA 0.472 5.022 4.550 -0.000 0.000 0.347 171 Y C 1.100 177.326 175.900 0.543 0.000 0.976 171 Y CA -0.155 58.188 58.100 0.406 0.000 1.190 171 Y CB 1.207 39.882 38.460 0.358 0.000 1.136 171 Y HN 0.497 nan 8.280 nan 0.000 0.517 172 T N 3.032 117.949 114.554 0.606 0.000 2.867 172 T HA 0.283 4.633 4.350 -0.000 0.000 0.282 172 T C -0.775 174.063 174.700 0.229 0.000 1.000 172 T CA -0.566 61.759 62.100 0.374 0.000 1.042 172 T CB 0.995 69.966 68.868 0.171 0.000 0.973 172 T HN 0.728 nan 8.240 nan 0.000 0.465 173 c N 4.282 122.743 118.600 -0.231 0.000 2.281 173 c HA 0.596 5.166 4.570 -0.000 0.000 0.325 173 c C -0.046 173.874 174.090 -0.283 0.000 1.282 173 c CA -0.453 55.454 56.329 -0.704 0.000 1.640 173 c CB -0.306 41.566 42.510 -1.063 0.000 2.288 173 c HN 0.957 nan 8.230 nan 0.000 0.507 174 Q N 4.347 124.060 119.800 -0.144 0.000 2.316 174 Q HA 0.731 5.071 4.340 -0.000 0.000 0.264 174 Q C -1.603 174.340 176.000 -0.095 0.000 0.987 174 Q CA -0.470 55.290 55.803 -0.071 0.000 0.852 174 Q CB 1.746 30.506 28.738 0.037 0.000 1.287 174 Q HN 0.695 nan 8.270 nan 0.000 0.448 175 V N 3.939 123.788 119.914 -0.109 0.000 2.483 175 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 175 V C -0.930 175.117 176.094 -0.078 0.000 1.027 175 V CA -0.692 61.535 62.300 -0.122 0.000 0.855 175 V CB 1.787 33.502 31.823 -0.180 0.000 0.995 175 V HN 0.829 nan 8.190 nan 0.000 0.424 176 E N 4.083 124.251 120.200 -0.054 0.000 2.158 176 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 176 E C -1.061 175.546 176.600 0.012 0.000 0.911 176 E CA -0.562 55.825 56.400 -0.022 0.000 0.767 176 E CB 2.041 31.729 29.700 -0.020 0.000 1.120 176 E HN 0.712 nan 8.360 nan 0.000 0.405 177 H N 2.873 121.885 119.070 -0.098 0.000 3.046 177 H HA 0.178 4.734 4.556 -0.000 0.000 0.363 177 H C -2.311 172.987 175.328 -0.049 0.000 1.203 177 H CA -2.024 53.966 56.048 -0.097 0.000 1.169 177 H CB 2.398 32.077 29.762 -0.137 0.000 1.851 177 H HN 0.214 nan 8.280 nan 0.000 0.546 178 P HA -0.140 nan 4.420 nan 0.000 0.223 178 P C 1.198 178.470 177.300 -0.047 0.000 1.144 178 P CA 1.592 64.548 63.100 -0.240 0.000 0.783 178 P CB 0.193 31.701 31.700 -0.321 0.000 0.771 179 S N -1.813 113.976 115.700 0.148 0.000 2.522 179 S HA 0.052 4.522 4.470 -0.000 0.000 0.227 179 S C 0.765 175.442 174.600 0.128 0.000 0.986 179 S CA 0.204 58.538 58.200 0.222 0.000 0.929 179 S CB -1.027 62.399 63.200 0.376 0.000 0.769 179 S HN 0.078 nan 8.310 nan 0.000 0.529 180 V N -0.911 119.061 119.914 0.096 0.000 2.709 180 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 180 V C 1.070 177.176 176.094 0.021 0.000 1.062 180 V CA -0.304 62.025 62.300 0.049 0.000 0.901 180 V CB 1.084 32.931 31.823 0.039 0.000 1.003 180 V HN 0.263 nan 8.190 nan 0.000 0.425 181 T N 0.404 114.965 114.554 0.012 0.000 2.867 181 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 181 T C 0.817 175.513 174.700 -0.006 0.000 1.057 181 T CA 1.187 63.288 62.100 0.001 0.000 1.136 181 T CB -0.404 68.464 68.868 0.001 0.000 0.874 181 T HN 1.448 nan 8.240 nan 0.000 0.466 182 S N 1.374 117.070 115.700 -0.008 0.000 2.568 182 S HA 0.666 5.136 4.470 -0.000 0.000 0.293 182 S C -3.191 171.395 174.600 -0.022 0.000 1.089 182 S CA -1.843 56.347 58.200 -0.018 0.000 0.945 182 S CB 1.946 65.133 63.200 -0.021 0.000 1.077 182 S HN 0.175 nan 8.310 nan 0.000 0.485 183 P HA 0.196 nan 4.420 nan 0.000 0.266 183 P C -0.893 176.375 177.300 -0.054 0.000 1.195 183 P CA -0.295 62.778 63.100 -0.045 0.000 0.768 183 P CB 0.394 32.059 31.700 -0.058 0.000 0.838 184 L N 2.635 123.822 121.223 -0.060 0.000 2.312 184 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 184 L C 1.004 177.824 176.870 -0.083 0.000 1.070 184 L CA -0.196 54.606 54.840 -0.064 0.000 0.805 184 L CB 1.234 43.252 42.059 -0.068 0.000 1.174 184 L HN 0.499 nan 8.230 nan 0.000 0.434 185 T N -0.157 114.354 114.554 -0.072 0.000 2.916 185 T HA 0.714 5.064 4.350 -0.000 0.000 0.298 185 T C -0.746 173.928 174.700 -0.044 0.000 1.031 185 T CA -0.735 61.318 62.100 -0.078 0.000 0.993 185 T CB 1.955 70.772 68.868 -0.085 0.000 1.045 185 T HN 0.173 nan 8.240 nan 0.000 0.454 186 V N 2.779 122.668 119.914 -0.041 0.000 2.482 186 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 186 V C -0.325 175.820 176.094 0.085 0.000 1.026 186 V CA -0.840 61.472 62.300 0.019 0.000 0.856 186 V CB 1.563 33.395 31.823 0.015 0.000 1.001 186 V HN 1.000 nan 8.190 nan 0.000 0.424 187 E N 4.102 124.380 120.200 0.129 0.000 2.242 187 E HA 0.321 4.671 4.350 -0.000 0.000 0.275 187 E C -1.075 175.718 176.600 0.322 0.000 1.002 187 E CA -0.611 55.917 56.400 0.213 0.000 0.841 187 E CB 2.315 32.088 29.700 0.123 0.000 1.109 187 E HN 0.723 nan 8.360 nan 0.000 0.394 188 W N 3.628 125.075 121.300 0.245 0.000 2.411 188 W HA 0.257 4.917 4.660 -0.000 0.000 0.317 188 W C -1.085 175.561 176.519 0.211 0.000 1.030 188 W CA -0.864 56.624 57.345 0.238 0.000 1.239 188 W CB 1.083 30.724 29.460 0.302 0.000 1.304 188 W HN 0.382 nan 8.180 nan 0.000 0.437 189 R N 4.691 124.866 120.500 -0.542 0.000 2.205 189 R HA 0.417 4.757 4.340 -0.000 0.000 0.342 189 R C 0.428 176.399 176.300 -0.549 0.000 1.058 189 R CA -0.133 55.732 56.100 -0.392 0.000 0.904 189 R CB 0.673 30.802 30.300 -0.286 0.000 1.089 189 R HN 0.495 nan 8.270 nan 0.000 0.471 190 A N 0.000 122.725 122.820 -0.159 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 52.070 52.037 0.054 0.000 0.836 190 A CB 0.000 19.221 19.000 0.368 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486