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 1ay1_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPG LVKPYQSLSL ScTVTGYSIT DYAWNWIRQF PGNKLEWMGY DATA SEQUENCE IYSGTTDYNP SLKSRISITR DTSKNQFFLQ LVTTEDTATY YcARYYYGYW DATA SEQUENCE YFDVWGQGTT LTVSSAKTTA PSVYPLAPVS SVTLGcLVKG YFPEPVTLTW DATA SEQUENCE NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT cNVAHPASST DATA SEQUENCE KVDKKIEPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.655 176.600 0.091 0.000 1.382 1 E CA 0.000 56.449 56.400 0.082 0.000 0.976 1 E CB 0.000 29.741 29.700 0.068 0.000 0.812 2 V N 1.651 121.631 119.914 0.110 0.000 2.530 2 V HA 0.108 4.221 4.120 -0.011 0.000 0.282 2 V C 0.846 176.997 176.094 0.095 0.000 1.048 2 V CA 0.156 62.525 62.300 0.115 0.000 0.997 2 V CB 1.204 33.115 31.823 0.147 0.000 0.987 2 V HN 0.751 nan 8.190 nan 0.000 0.477 3 Q N 2.834 122.679 119.800 0.076 0.000 2.514 3 Q HA 0.316 4.649 4.340 -0.011 0.000 0.208 3 Q C -0.678 175.370 176.000 0.079 0.000 0.938 3 Q CA -0.094 55.754 55.803 0.074 0.000 0.892 3 Q CB 0.467 29.237 28.738 0.054 0.000 1.050 3 Q HN 0.561 nan 8.270 nan 0.000 0.595 4 L N 1.348 122.598 121.223 0.045 0.000 2.626 4 L HA -0.189 4.144 4.340 -0.011 0.000 0.571 4 L C -0.953 175.928 176.870 0.019 0.000 1.001 4 L CA 0.994 55.846 54.840 0.021 0.000 1.280 4 L CB -0.814 41.290 42.059 0.075 0.000 1.779 4 L HN 0.458 nan 8.230 nan 0.000 0.887 5 Q N 1.848 121.631 119.800 -0.029 0.000 2.305 5 Q HA 0.676 5.010 4.340 -0.011 0.000 0.271 5 Q C -0.768 175.217 176.000 -0.024 0.000 1.046 5 Q CA -0.953 54.849 55.803 -0.002 0.000 0.798 5 Q CB 1.866 30.608 28.738 0.007 0.000 1.286 5 Q HN 0.528 nan 8.270 nan 0.000 0.435 6 E N 0.828 121.045 120.200 0.029 0.000 2.314 6 E HA 0.603 4.947 4.350 -0.011 0.000 0.262 6 E C -1.090 175.549 176.600 0.066 0.000 1.093 6 E CA -0.177 56.272 56.400 0.082 0.000 0.908 6 E CB 1.723 31.519 29.700 0.160 0.000 1.091 6 E HN 0.450 nan 8.360 nan 0.000 0.425 7 S N -0.603 115.147 115.700 0.084 0.000 2.543 7 S HA 0.822 5.285 4.470 -0.011 0.000 0.274 7 S C -0.740 173.872 174.600 0.021 0.000 1.149 7 S CA -0.346 57.878 58.200 0.040 0.000 0.866 7 S CB 1.861 65.081 63.200 0.032 0.000 1.111 7 S HN 0.756 nan 8.310 nan 0.000 0.457 8 G N 1.816 110.609 108.800 -0.012 0.000 2.315 8 G HA2 0.521 4.475 3.960 -0.011 0.000 0.294 8 G HA3 0.521 4.475 3.960 -0.011 0.000 0.294 8 G C -3.415 171.451 174.900 -0.055 0.000 1.300 8 G CA -0.675 44.395 45.100 -0.050 0.000 0.843 8 G HN 0.586 nan 8.290 nan 0.000 0.527 9 P HA 0.359 nan 4.420 nan 0.000 0.274 9 P C 0.831 178.094 177.300 -0.062 0.000 1.237 9 P CA 0.500 63.562 63.100 -0.062 0.000 0.793 9 P CB 1.505 33.168 31.700 -0.062 0.000 0.977 10 G N 0.534 109.298 108.800 -0.060 0.000 2.595 10 G HA2 0.150 4.103 3.960 -0.011 0.000 0.213 10 G HA3 0.150 4.103 3.960 -0.011 0.000 0.213 10 G C -0.007 174.859 174.900 -0.056 0.000 1.141 10 G CA 0.291 45.353 45.100 -0.064 0.000 0.806 10 G HN 0.451 nan 8.290 nan 0.000 0.530 11 L N 0.509 121.707 121.223 -0.041 0.000 2.386 11 L HA 0.782 5.116 4.340 -0.011 0.000 0.271 11 L C -1.120 175.748 176.870 -0.002 0.000 0.993 11 L CA -1.134 53.701 54.840 -0.008 0.000 0.819 11 L CB 2.440 44.510 42.059 0.018 0.000 1.294 11 L HN -0.081 nan 8.230 nan 0.000 0.414 12 V N 4.832 124.749 119.914 0.005 0.000 2.760 12 V HA 0.625 4.739 4.120 -0.011 0.000 0.309 12 V C -0.909 175.186 176.094 0.000 0.000 1.077 12 V CA -0.757 61.537 62.300 -0.010 0.000 0.910 12 V CB 2.063 33.862 31.823 -0.040 0.000 1.008 12 V HN 0.743 nan 8.190 nan 0.000 0.424 13 K N 5.646 126.045 120.400 -0.001 0.000 2.202 13 K HA 0.455 4.768 4.320 -0.011 0.000 0.264 13 K C -2.577 173.994 176.600 -0.048 0.000 1.010 13 K CA -2.174 54.111 56.287 -0.003 0.000 0.940 13 K CB 0.520 33.030 32.500 0.018 0.000 0.983 13 K HN 0.478 nan 8.250 nan 0.000 0.475 14 P HA 0.025 nan 4.420 nan 0.000 0.269 14 P C -0.643 176.515 177.300 -0.237 0.000 1.215 14 P CA 0.174 63.086 63.100 -0.313 0.000 0.780 14 P CB 0.140 31.560 31.700 -0.467 0.000 0.898 15 Y N -2.450 117.851 120.300 0.002 0.000 4.929 15 Y HA -0.270 4.274 4.550 -0.010 0.000 0.253 15 Y C 0.851 176.744 175.900 -0.011 0.000 0.946 15 Y CA 0.828 58.926 58.100 -0.004 0.000 1.905 15 Y CB -2.621 35.837 38.460 -0.003 0.000 1.400 15 Y HN 0.457 nan 8.280 nan 0.000 0.531 16 Q N -0.230 119.603 119.800 0.056 0.000 2.162 16 Q HA 0.647 4.981 4.340 -0.011 0.000 0.197 16 Q C 0.226 176.224 176.000 -0.004 0.000 1.013 16 Q CA -0.298 55.521 55.803 0.027 0.000 1.040 16 Q CB 1.124 29.864 28.738 0.004 0.000 1.114 16 Q HN 0.190 nan 8.270 nan 0.000 0.547 17 S N 0.364 116.050 115.700 -0.024 0.000 2.608 17 S HA 0.541 5.005 4.470 -0.011 0.000 0.291 17 S C -1.133 173.420 174.600 -0.079 0.000 1.146 17 S CA -0.694 57.477 58.200 -0.049 0.000 1.043 17 S CB 1.040 64.212 63.200 -0.048 0.000 1.037 17 S HN 0.388 nan 8.310 nan 0.000 0.520 18 L N 1.720 122.873 121.223 -0.116 0.000 2.346 18 L HA 0.755 5.089 4.340 -0.011 0.000 0.276 18 L C -0.878 175.872 176.870 -0.200 0.000 1.006 18 L CA 0.081 54.819 54.840 -0.170 0.000 0.817 18 L CB 1.752 43.672 42.059 -0.231 0.000 1.272 18 L HN 0.558 nan 8.230 nan 0.000 0.421 19 S N 5.730 121.315 115.700 -0.191 0.000 2.594 19 S HA 0.816 5.279 4.470 -0.011 0.000 0.296 19 S C -0.922 173.567 174.600 -0.184 0.000 1.124 19 S CA -0.514 57.581 58.200 -0.175 0.000 1.011 19 S CB 1.216 64.349 63.200 -0.112 0.000 1.016 19 S HN 0.592 nan 8.310 nan 0.000 0.485 20 L N 2.357 123.442 121.223 -0.230 0.000 2.409 20 L HA 0.710 5.044 4.340 -0.011 0.000 0.262 20 L C -0.227 176.645 176.870 0.003 0.000 0.992 20 L CA -0.662 54.061 54.840 -0.195 0.000 0.817 20 L CB 2.465 44.241 42.059 -0.473 0.000 1.350 20 L HN 0.736 nan 8.230 nan 0.000 0.411 21 S N -0.180 115.606 115.700 0.144 0.000 2.600 21 S HA 0.659 5.122 4.470 -0.011 0.000 0.300 21 S C -0.969 173.654 174.600 0.039 0.000 1.087 21 S CA -0.787 57.487 58.200 0.123 0.000 0.965 21 S CB 2.047 65.342 63.200 0.160 0.000 1.089 21 S HN 0.666 nan 8.310 nan 0.000 0.496 22 c N 2.748 121.142 118.600 -0.344 0.000 2.383 22 c HA 0.720 5.283 4.570 -0.011 0.000 0.330 22 c C -0.196 173.560 174.090 -0.557 0.000 1.168 22 c CA -0.074 55.902 56.329 -0.589 0.000 1.374 22 c CB -0.205 41.495 42.510 -1.349 0.000 2.014 22 c HN 0.968 nan 8.230 nan 0.000 0.439 23 T N 4.950 119.330 114.554 -0.289 0.000 2.799 23 T HA 0.516 4.860 4.350 -0.011 0.000 0.286 23 T C -0.195 174.417 174.700 -0.148 0.000 0.973 23 T CA -0.293 61.693 62.100 -0.191 0.000 1.035 23 T CB 1.352 70.159 68.868 -0.101 0.000 0.932 23 T HN 0.905 nan 8.240 nan 0.000 0.469 24 V N 3.153 122.989 119.914 -0.131 0.000 2.715 24 V HA 0.929 5.042 4.120 -0.011 0.000 0.310 24 V C -0.315 175.740 176.094 -0.066 0.000 1.054 24 V CA -0.443 61.796 62.300 -0.102 0.000 0.928 24 V CB 1.958 33.668 31.823 -0.189 0.000 1.007 24 V HN 1.088 nan 8.190 nan 0.000 0.437 25 T N 1.407 115.948 114.554 -0.022 0.000 2.916 25 T HA 0.741 5.085 4.350 -0.011 0.000 0.292 25 T C 0.854 175.580 174.700 0.043 0.000 1.055 25 T CA 0.035 62.137 62.100 0.002 0.000 1.009 25 T CB 1.301 70.175 68.868 0.009 0.000 1.118 25 T HN 2.429 nan 8.240 nan 0.000 0.497 26 G N -0.067 108.763 108.800 0.050 0.000 2.184 26 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.264 26 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.264 26 G C -0.209 174.793 174.900 0.171 0.000 0.975 26 G CA 0.748 45.903 45.100 0.093 0.000 0.642 26 G HN 1.307 nan 8.290 nan 0.000 0.536 27 Y N 0.423 120.709 120.300 -0.023 0.000 2.565 27 Y HA 0.490 5.034 4.550 -0.010 0.000 0.330 27 Y C -0.138 175.695 175.900 -0.112 0.000 1.150 27 Y CA -0.383 57.708 58.100 -0.015 0.000 1.055 27 Y CB 1.420 39.920 38.460 0.066 0.000 1.337 27 Y HN 0.628 nan 8.280 nan 0.000 0.457 28 S N 4.651 120.126 115.700 -0.375 0.000 2.508 28 S HA 0.337 4.801 4.470 -0.011 0.000 0.284 28 S C 0.901 175.468 174.600 -0.056 0.000 1.192 28 S CA -0.494 57.585 58.200 -0.201 0.000 1.070 28 S CB 0.842 63.920 63.200 -0.203 0.000 1.004 28 S HN 0.813 nan 8.310 nan 0.000 0.493 29 I N -0.187 120.304 120.570 -0.131 0.000 3.241 29 I HA 0.013 4.177 4.170 -0.011 0.000 0.280 29 I C 1.117 177.380 176.117 0.243 0.000 1.320 29 I CA 0.505 61.734 61.300 -0.119 0.000 1.413 29 I CB -1.027 36.786 38.000 -0.312 0.000 1.060 29 I HN 0.723 nan 8.210 nan 0.000 0.500 30 T N -2.163 112.499 114.554 0.180 0.000 3.240 30 T HA 0.260 4.604 4.350 -0.011 0.000 0.248 30 T C 0.026 174.880 174.700 0.256 0.000 0.929 30 T CA -0.672 61.561 62.100 0.222 0.000 0.939 30 T CB -0.368 68.570 68.868 0.117 0.000 1.114 30 T HN 0.271 nan 8.240 nan 0.000 0.558 31 D N 0.549 120.962 120.400 0.022 0.000 2.466 31 D HA 0.427 5.061 4.640 -0.011 0.000 0.262 31 D C -0.251 175.790 176.300 -0.432 0.000 1.177 31 D CA -0.309 53.311 54.000 -0.633 0.000 1.035 31 D CB 0.322 40.595 40.800 -0.878 0.000 1.105 31 D HN 0.339 nan 8.370 nan 0.000 0.551 32 Y N -2.195 117.528 120.300 -0.961 0.000 2.504 32 Y HA -0.055 4.489 4.550 -0.009 0.000 0.025 32 Y C -0.112 175.215 175.900 -0.955 0.000 1.699 32 Y CA 0.070 57.299 58.100 -1.452 0.000 1.421 32 Y CB -1.132 36.354 38.460 -1.624 0.000 2.066 32 Y HN 0.371 nan 8.280 nan 0.000 0.254 33 A N 0.926 123.256 122.820 -0.817 0.000 2.310 33 A HA 0.651 4.965 4.320 -0.011 0.000 0.304 33 A C -1.500 175.744 177.584 -0.566 0.000 1.231 33 A CA -0.757 50.990 52.037 -0.484 0.000 0.799 33 A CB 0.102 18.889 19.000 -0.355 0.000 1.162 33 A HN 0.564 nan 8.150 nan 0.000 0.486 34 W N 3.169 124.290 121.300 -0.298 0.000 2.422 34 W HA 0.418 5.071 4.660 -0.012 0.000 0.349 34 W C -0.110 176.182 176.519 -0.378 0.000 1.062 34 W CA -0.710 56.376 57.345 -0.432 0.000 1.497 34 W CB -0.107 28.873 29.460 -0.800 0.000 1.407 34 W HN 0.606 nan 8.180 nan 0.000 0.393 35 N N 1.342 120.120 118.700 0.130 0.000 2.364 35 N HA 0.409 5.142 4.740 -0.011 0.000 0.264 35 N C -1.245 174.357 175.510 0.154 0.000 1.263 35 N CA -0.330 52.908 53.050 0.315 0.000 0.959 35 N CB 0.456 39.275 38.487 0.554 0.000 1.204 35 N HN 0.387 nan 8.380 nan 0.000 0.550 36 W N -0.290 121.223 121.300 0.355 0.000 2.619 36 W HA 0.588 5.242 4.660 -0.010 0.000 0.327 36 W C -1.020 175.631 176.519 0.219 0.000 1.027 36 W CA -0.359 57.155 57.345 0.282 0.000 1.233 36 W CB 0.875 30.473 29.460 0.229 0.000 1.370 36 W HN 0.181 nan 8.180 nan 0.000 0.453 37 I N 3.603 124.477 120.570 0.506 0.000 2.828 37 I HA 0.569 4.733 4.170 -0.011 0.000 0.302 37 I C -0.404 175.953 176.117 0.400 0.000 1.101 37 I CA -1.258 60.284 61.300 0.404 0.000 1.031 37 I CB 2.146 40.356 38.000 0.351 0.000 1.231 37 I HN 0.351 nan 8.210 nan 0.000 0.427 38 R N 3.864 124.497 120.500 0.222 0.000 2.686 38 R HA 0.776 5.110 4.340 -0.011 0.000 0.283 38 R C -1.282 175.076 176.300 0.097 0.000 0.978 38 R CA -0.853 55.246 56.100 -0.001 0.000 0.897 38 R CB 2.262 32.297 30.300 -0.442 0.000 1.192 38 R HN 0.685 nan 8.270 nan 0.000 0.457 39 Q N 1.817 121.711 119.800 0.157 0.000 2.633 39 Q HA 0.533 4.867 4.340 -0.011 0.000 0.292 39 Q C -1.238 174.916 176.000 0.257 0.000 1.089 39 Q CA -0.609 55.276 55.803 0.137 0.000 0.811 39 Q CB 1.405 30.188 28.738 0.075 0.000 1.472 39 Q HN 0.576 nan 8.270 nan 0.000 0.464 40 F N -2.390 117.585 119.950 0.042 0.000 2.183 40 F HA -0.240 4.280 4.527 -0.012 0.000 0.318 40 F C -1.993 173.819 175.800 0.021 0.000 0.797 40 F CA 0.211 58.231 58.000 0.032 0.000 0.912 40 F CB -1.426 37.593 39.000 0.032 0.000 4.135 40 F HN 0.592 nan 8.300 nan 0.000 0.137 41 P HA 0.016 nan 4.420 nan 0.000 0.217 41 P C 1.200 178.664 177.300 0.273 0.000 1.150 41 P CA 2.099 65.414 63.100 0.358 0.000 0.832 41 P CB -0.043 31.776 31.700 0.198 0.000 0.787 42 G N -0.986 107.896 108.800 0.138 0.000 3.295 42 G HA2 -0.091 3.863 3.960 -0.011 0.000 0.231 42 G HA3 -0.091 3.863 3.960 -0.011 0.000 0.231 42 G C 0.594 175.494 174.900 0.001 0.000 1.277 42 G CA 0.002 45.145 45.100 0.072 0.000 1.013 42 G HN 0.274 nan 8.290 nan 0.000 0.509 43 N N -1.611 117.040 118.700 -0.081 0.000 2.955 43 N HA -0.174 4.560 4.740 -0.011 0.000 0.230 43 N C 0.657 176.080 175.510 -0.145 0.000 0.891 43 N CA 1.032 53.949 53.050 -0.222 0.000 1.002 43 N CB -0.460 37.931 38.487 -0.161 0.000 1.063 43 N HN 0.372 nan 8.380 nan 0.000 0.601 44 K N 1.740 122.106 120.400 -0.056 0.000 2.401 44 K HA 0.351 4.665 4.320 -0.011 0.000 0.278 44 K C -0.246 176.349 176.600 -0.009 0.000 1.018 44 K CA 0.407 56.684 56.287 -0.016 0.000 0.981 44 K CB 0.444 32.956 32.500 0.019 0.000 0.933 44 K HN 0.200 nan 8.250 nan 0.000 0.477 45 L N 2.582 123.814 121.223 0.015 0.000 2.333 45 L HA 0.524 4.858 4.340 -0.011 0.000 0.269 45 L C -0.447 176.484 176.870 0.102 0.000 1.010 45 L CA -0.604 54.268 54.840 0.053 0.000 0.818 45 L CB 1.942 44.029 42.059 0.047 0.000 1.306 45 L HN 0.670 nan 8.230 nan 0.000 0.430 46 E N 1.292 121.574 120.200 0.137 0.000 2.294 46 E HA 0.124 4.467 4.350 -0.011 0.000 0.272 46 E C -1.816 174.926 176.600 0.237 0.000 0.896 46 E CA -0.703 55.798 56.400 0.170 0.000 0.802 46 E CB 1.175 30.942 29.700 0.112 0.000 1.267 46 E HN 0.476 nan 8.360 nan 0.000 0.406 47 W N 7.328 128.704 121.300 0.126 0.000 2.303 47 W HA 0.162 4.815 4.660 -0.011 0.000 0.318 47 W C 0.017 176.640 176.519 0.174 0.000 1.362 47 W CA 0.041 57.479 57.345 0.155 0.000 1.234 47 W CB 0.640 30.197 29.460 0.161 0.000 1.248 47 W HN 0.709 nan 8.180 nan 0.000 0.546 48 M N 5.118 124.489 119.600 -0.382 0.000 2.534 48 M HA 0.314 4.788 4.480 -0.011 0.000 0.263 48 M C 1.004 176.841 176.300 -0.772 0.000 1.152 48 M CA 1.027 56.078 55.300 -0.416 0.000 1.145 48 M CB 0.081 32.668 32.600 -0.021 0.000 1.333 48 M HN 0.628 nan 8.290 nan 0.000 0.477 49 G N 0.052 108.195 108.800 -1.095 0.000 2.356 49 G HA2 0.280 4.233 3.960 -0.011 0.000 0.300 49 G HA3 0.280 4.233 3.960 -0.011 0.000 0.300 49 G C -2.242 172.748 174.900 0.150 0.000 1.331 49 G CA -0.847 43.843 45.100 -0.683 0.000 0.905 49 G HN 0.258 nan 8.290 nan 0.000 0.587 50 Y N -1.484 118.984 120.300 0.280 0.000 2.655 50 Y HA 0.886 5.429 4.550 -0.011 0.000 0.336 50 Y C -0.740 175.284 175.900 0.206 0.000 1.154 50 Y CA -1.475 56.796 58.100 0.286 0.000 1.055 50 Y CB 1.248 39.881 38.460 0.288 0.000 1.295 50 Y HN 1.034 nan 8.280 nan 0.000 0.465 51 I N 0.639 121.480 120.570 0.452 0.000 3.457 51 I HA 0.361 4.525 4.170 -0.011 0.000 0.307 51 I C -0.044 176.269 176.117 0.327 0.000 1.138 51 I CA -1.513 59.985 61.300 0.330 0.000 0.974 51 I CB 2.189 40.317 38.000 0.214 0.000 1.324 51 I HN 0.868 nan 8.210 nan 0.000 0.485 52 Y N 0.232 120.622 120.300 0.151 0.000 2.490 52 Y HA 0.213 4.757 4.550 -0.011 0.000 0.285 52 Y C 1.652 177.631 175.900 0.132 0.000 1.117 52 Y CA 0.658 58.863 58.100 0.175 0.000 1.262 52 Y CB -0.837 37.704 38.460 0.135 0.000 1.043 52 Y HN 0.363 nan 8.280 nan 0.000 0.553 53 S N -0.058 115.278 115.700 -0.606 0.000 2.614 53 S HA 0.540 5.003 4.470 -0.011 0.000 0.230 53 S C 0.991 175.518 174.600 -0.122 0.000 0.952 53 S CA -0.070 57.903 58.200 -0.379 0.000 0.949 53 S CB -0.745 62.126 63.200 -0.548 0.000 0.786 53 S HN 0.988 nan 8.310 nan 0.000 0.478 54 G N 1.930 110.712 108.800 -0.030 0.000 2.819 54 G HA2 0.034 3.988 3.960 -0.011 0.000 0.682 54 G HA3 0.034 3.988 3.960 -0.011 0.000 0.682 54 G C 0.369 175.303 174.900 0.055 0.000 1.481 54 G CA -0.184 44.943 45.100 0.046 0.000 0.904 54 G HN 1.748 nan 8.290 nan 0.000 0.563 55 T N -2.291 112.318 114.554 0.092 0.000 10.685 55 T HA -0.273 4.071 4.350 -0.011 0.000 0.323 55 T C 1.904 176.685 174.700 0.134 0.000 1.535 55 T CA 3.544 65.702 62.100 0.097 0.000 1.843 55 T CB -1.783 67.125 68.868 0.068 0.000 2.180 55 T HN 2.940 nan 8.240 nan 0.000 0.409 56 T N 0.990 115.622 114.554 0.131 0.000 6.355 56 T HA -0.230 4.113 4.350 -0.011 0.000 0.325 56 T C -0.036 174.870 174.700 0.343 0.000 1.258 56 T CA 1.994 64.223 62.100 0.215 0.000 2.332 56 T CB -2.188 66.779 68.868 0.165 0.000 2.396 56 T HN 1.381 nan 8.240 nan 0.000 1.078 57 D N -0.120 120.390 120.400 0.182 0.000 2.368 57 D HA 0.448 5.082 4.640 -0.011 0.000 0.240 57 D C -0.062 176.267 176.300 0.049 0.000 1.169 57 D CA -0.224 53.745 54.000 -0.053 0.000 0.906 57 D CB 0.324 41.107 40.800 -0.028 0.000 1.187 57 D HN 0.277 nan 8.370 nan 0.000 0.435 58 Y N -0.724 119.161 120.300 -0.691 0.000 2.581 58 Y HA 0.481 5.024 4.550 -0.010 0.000 0.345 58 Y C -0.499 175.193 175.900 -0.346 0.000 1.036 58 Y CA -1.387 56.506 58.100 -0.345 0.000 1.042 58 Y CB 2.050 40.431 38.460 -0.132 0.000 1.289 58 Y HN 0.435 nan 8.280 nan 0.000 0.471 59 N N 1.827 120.466 118.700 -0.101 0.000 2.242 59 N HA 0.544 5.277 4.740 -0.011 0.000 0.292 59 N C -3.020 172.367 175.510 -0.205 0.000 1.125 59 N CA -1.757 51.125 53.050 -0.280 0.000 0.783 59 N CB 2.469 40.855 38.487 -0.169 0.000 1.558 59 N HN 0.174 nan 8.380 nan 0.000 0.472 60 P HA 0.043 nan 4.420 nan 0.000 0.272 60 P C 0.248 177.548 177.300 -0.001 0.000 1.248 60 P CA -0.164 62.935 63.100 -0.002 0.000 0.799 60 P CB 0.414 32.134 31.700 0.033 0.000 0.997 61 S N -0.421 115.307 115.700 0.047 0.000 2.444 61 S HA -0.121 4.343 4.470 -0.011 0.000 0.244 61 S C 1.280 175.882 174.600 0.004 0.000 1.025 61 S CA 1.000 59.215 58.200 0.025 0.000 0.995 61 S CB -0.626 62.599 63.200 0.041 0.000 0.781 61 S HN 0.363 nan 8.310 nan 0.000 0.496 62 L N 2.051 123.273 121.223 -0.001 0.000 2.855 62 L HA 0.095 4.428 4.340 -0.011 0.000 0.245 62 L C 1.291 178.142 176.870 -0.031 0.000 1.276 62 L CA 0.694 55.529 54.840 -0.009 0.000 1.118 62 L CB -1.411 40.648 42.059 -0.000 0.000 1.444 62 L HN 0.488 nan 8.230 nan 0.000 0.440 63 K N -2.524 117.853 120.400 -0.039 0.000 2.790 63 K HA 0.093 4.407 4.320 -0.011 0.000 0.229 63 K C 1.233 177.810 176.600 -0.038 0.000 1.040 63 K CA 0.018 56.273 56.287 -0.053 0.000 1.211 63 K CB 0.265 32.727 32.500 -0.062 0.000 1.002 63 K HN -0.054 nan 8.250 nan 0.000 0.479 64 S N 0.647 116.331 115.700 -0.027 0.000 2.497 64 S HA 0.178 4.642 4.470 -0.011 0.000 0.218 64 S C 1.171 175.760 174.600 -0.018 0.000 1.023 64 S CA -0.177 58.011 58.200 -0.020 0.000 0.913 64 S CB 0.219 63.413 63.200 -0.010 0.000 0.800 64 S HN 0.495 nan 8.310 nan 0.000 0.505 65 R N 0.151 120.639 120.500 -0.020 0.000 2.476 65 R HA 0.470 4.804 4.340 -0.011 0.000 0.276 65 R C -0.086 176.192 176.300 -0.036 0.000 0.941 65 R CA -0.056 56.032 56.100 -0.021 0.000 1.088 65 R CB 0.875 31.169 30.300 -0.010 0.000 1.216 65 R HN 0.304 nan 8.270 nan 0.000 0.533 66 I N 0.577 121.121 120.570 -0.043 0.000 2.525 66 I HA 0.379 4.543 4.170 -0.011 0.000 0.301 66 I C -1.001 175.088 176.117 -0.046 0.000 0.992 66 I CA -0.520 60.747 61.300 -0.057 0.000 1.162 66 I CB 1.732 39.691 38.000 -0.069 0.000 1.332 66 I HN -0.008 nan 8.210 nan 0.000 0.458 67 S N 7.329 123.003 115.700 -0.044 0.000 2.649 67 S HA 0.526 4.989 4.470 -0.011 0.000 0.274 67 S C -0.795 173.820 174.600 0.025 0.000 1.176 67 S CA -0.491 57.703 58.200 -0.010 0.000 0.988 67 S CB 1.324 64.519 63.200 -0.009 0.000 1.071 67 S HN 0.423 nan 8.310 nan 0.000 0.478 68 I N 3.243 123.863 120.570 0.084 0.000 2.404 68 I HA 0.576 4.740 4.170 -0.011 0.000 0.293 68 I C 0.510 176.767 176.117 0.233 0.000 0.992 68 I CA -0.153 61.268 61.300 0.201 0.000 1.149 68 I CB 2.003 40.175 38.000 0.286 0.000 1.315 68 I HN 0.790 nan 8.210 nan 0.000 0.446 69 T N 3.330 118.085 114.554 0.334 0.000 2.742 69 T HA 0.809 5.153 4.350 -0.011 0.000 0.282 69 T C -0.581 174.409 174.700 0.485 0.000 1.025 69 T CA -1.016 61.287 62.100 0.338 0.000 1.020 69 T CB 2.211 71.235 68.868 0.261 0.000 1.317 69 T HN 0.746 nan 8.240 nan 0.000 0.538 70 R N -0.566 120.194 120.500 0.433 0.000 2.764 70 R HA 0.723 5.056 4.340 -0.011 0.000 0.270 70 R C -2.081 174.480 176.300 0.435 0.000 1.014 70 R CA -0.879 55.470 56.100 0.415 0.000 0.904 70 R CB 1.460 31.917 30.300 0.262 0.000 1.236 70 R HN 0.570 nan 8.270 nan 0.000 0.466 71 D N 1.234 121.871 120.400 0.396 0.000 2.378 71 D HA 0.093 4.726 4.640 -0.011 0.000 0.265 71 D C 0.643 177.046 176.300 0.173 0.000 1.229 71 D CA -0.344 53.848 54.000 0.319 0.000 0.914 71 D CB 1.660 42.743 40.800 0.471 0.000 1.140 71 D HN 0.687 nan 8.370 nan 0.000 0.516 72 T N -0.828 113.803 114.554 0.129 0.000 2.929 72 T HA -0.111 4.233 4.350 -0.011 0.000 0.271 72 T C 1.648 176.383 174.700 0.058 0.000 1.085 72 T CA 1.039 63.188 62.100 0.081 0.000 1.125 72 T CB 0.082 68.994 68.868 0.073 0.000 0.874 72 T HN 0.089 nan 8.240 nan 0.000 0.494 73 S N 1.193 116.933 115.700 0.067 0.000 2.436 73 S HA 0.117 4.580 4.470 -0.011 0.000 0.228 73 S C 1.862 176.489 174.600 0.045 0.000 1.014 73 S CA 0.529 58.758 58.200 0.048 0.000 0.950 73 S CB -0.080 63.149 63.200 0.048 0.000 0.784 73 S HN 0.617 nan 8.310 nan 0.000 0.504 74 K N 0.737 121.176 120.400 0.066 0.000 2.354 74 K HA 0.216 4.530 4.320 -0.011 0.000 0.194 74 K C 0.005 176.620 176.600 0.024 0.000 1.038 74 K CA 0.002 56.322 56.287 0.056 0.000 1.052 74 K CB 0.134 32.694 32.500 0.100 0.000 0.861 74 K HN 0.161 nan 8.250 nan 0.000 0.535 75 N N 2.555 121.267 118.700 0.020 0.000 2.746 75 N HA -0.169 4.564 4.740 -0.011 0.000 0.250 75 N C -1.507 173.967 175.510 -0.059 0.000 1.055 75 N CA 0.797 53.834 53.050 -0.022 0.000 0.699 75 N CB -0.878 37.582 38.487 -0.045 0.000 0.919 75 N HN 0.488 nan 8.380 nan 0.000 0.548 76 Q N -0.495 119.265 119.800 -0.066 0.000 2.391 76 Q HA 0.576 4.909 4.340 -0.011 0.000 0.279 76 Q C -0.894 174.891 176.000 -0.358 0.000 1.028 76 Q CA -1.071 54.586 55.803 -0.243 0.000 0.836 76 Q CB 1.057 29.587 28.738 -0.346 0.000 1.414 76 Q HN 0.138 nan 8.270 nan 0.000 0.397 77 F N -0.263 119.383 119.950 -0.507 0.000 2.541 77 F HA 0.882 5.402 4.527 -0.011 0.000 0.331 77 F C -1.093 174.391 175.800 -0.527 0.000 1.057 77 F CA -1.421 56.359 58.000 -0.366 0.000 0.975 77 F CB 0.834 39.857 39.000 0.039 0.000 1.246 77 F HN 0.452 nan 8.300 nan 0.000 0.484 78 F N 0.911 121.125 119.950 0.440 0.000 2.588 78 F HA 0.675 5.196 4.527 -0.010 0.000 0.314 78 F C -1.041 174.818 175.800 0.098 0.000 1.069 78 F CA -1.099 57.041 58.000 0.233 0.000 0.931 78 F CB 2.017 41.068 39.000 0.085 0.000 1.260 78 F HN 0.534 nan 8.300 nan 0.000 0.465 79 L N 2.205 123.340 121.223 -0.148 0.000 2.356 79 L HA 0.618 4.952 4.340 -0.011 0.000 0.277 79 L C -1.091 175.595 176.870 -0.306 0.000 0.996 79 L CA -0.437 54.108 54.840 -0.491 0.000 0.822 79 L CB 1.662 42.898 42.059 -1.370 0.000 1.256 79 L HN 0.675 nan 8.230 nan 0.000 0.413 80 Q N 3.781 123.468 119.800 -0.187 0.000 2.339 80 Q HA 0.553 4.886 4.340 -0.011 0.000 0.268 80 Q C -1.471 174.446 176.000 -0.138 0.000 1.027 80 Q CA -0.303 55.413 55.803 -0.145 0.000 0.759 80 Q CB 1.480 30.169 28.738 -0.081 0.000 1.244 80 Q HN 0.760 nan 8.270 nan 0.000 0.464 81 L N 3.872 125.001 121.223 -0.156 0.000 2.790 81 L HA 0.876 5.210 4.340 -0.011 0.000 0.219 81 L C -1.145 175.678 176.870 -0.079 0.000 2.006 81 L CA -0.826 53.946 54.840 -0.113 0.000 2.500 81 L CB 1.687 43.670 42.059 -0.127 0.000 2.732 81 L HN 0.477 nan 8.230 nan 0.000 0.605 82 V N -1.062 118.850 119.914 -0.004 0.000 3.002 82 V HA 0.516 4.630 4.120 -0.011 0.000 0.259 82 V C -1.129 174.882 176.094 -0.139 0.000 1.748 82 V CA 0.245 62.516 62.300 -0.048 0.000 0.954 82 V CB 1.973 33.761 31.823 -0.057 0.000 1.323 82 V HN 1.105 nan 8.190 nan 0.000 0.458 83 T N -0.452 114.030 114.554 -0.121 0.000 2.804 83 T HA 0.434 4.777 4.350 -0.011 0.000 0.290 83 T C 1.203 175.843 174.700 -0.100 0.000 1.099 83 T CA 0.252 62.232 62.100 -0.200 0.000 1.011 83 T CB 1.454 70.241 68.868 -0.135 0.000 1.291 83 T HN 1.227 nan 8.240 nan 0.000 0.523 84 T N -1.008 113.490 114.554 -0.092 0.000 2.803 84 T HA -0.118 4.225 4.350 -0.011 0.000 0.269 84 T C 1.319 176.024 174.700 0.008 0.000 1.052 84 T CA 1.641 63.724 62.100 -0.029 0.000 1.136 84 T CB -0.769 68.086 68.868 -0.021 0.000 0.864 84 T HN 0.676 nan 8.240 nan 0.000 0.467 85 E N 1.420 121.625 120.200 0.008 0.000 2.472 85 E HA -0.021 4.323 4.350 -0.011 0.000 0.200 85 E C 1.346 177.974 176.600 0.048 0.000 1.046 85 E CA 0.639 57.058 56.400 0.031 0.000 0.871 85 E CB -0.201 29.517 29.700 0.031 0.000 0.806 85 E HN 0.611 nan 8.360 nan 0.000 0.533 86 D N -0.163 120.268 120.400 0.052 0.000 2.349 86 D HA -0.027 4.607 4.640 -0.011 0.000 0.214 86 D C 0.275 176.663 176.300 0.147 0.000 1.063 86 D CA 0.277 54.338 54.000 0.101 0.000 0.847 86 D CB 0.195 41.051 40.800 0.094 0.000 0.933 86 D HN 0.126 nan 8.370 nan 0.000 0.513 87 T N -0.373 114.242 114.554 0.101 0.000 2.814 87 T HA 0.527 4.871 4.350 -0.011 0.000 0.297 87 T C -0.061 174.692 174.700 0.088 0.000 0.956 87 T CA -0.269 61.898 62.100 0.112 0.000 1.123 87 T CB 1.314 70.231 68.868 0.082 0.000 0.902 87 T HN 0.100 nan 8.240 nan 0.000 0.528 88 A N 3.235 126.102 122.820 0.080 0.000 2.410 88 A HA 0.709 5.022 4.320 -0.011 0.000 0.300 88 A C -0.050 177.484 177.584 -0.082 0.000 1.077 88 A CA -0.459 51.562 52.037 -0.027 0.000 0.610 88 A CB 0.588 19.491 19.000 -0.161 0.000 1.371 88 A HN 1.408 nan 8.150 nan 0.000 0.510 89 T N -0.655 113.837 114.554 -0.103 0.000 2.797 89 T HA 0.696 5.040 4.350 -0.011 0.000 0.279 89 T C -1.215 173.259 174.700 -0.376 0.000 0.991 89 T CA -0.203 61.810 62.100 -0.146 0.000 0.979 89 T CB 0.303 69.083 68.868 -0.148 0.000 0.943 89 T HN 0.547 nan 8.240 nan 0.000 0.444 90 Y N 2.761 122.952 120.300 -0.181 0.000 2.334 90 Y HA 0.583 5.127 4.550 -0.010 0.000 0.328 90 Y C -0.424 175.395 175.900 -0.136 0.000 1.130 90 Y CA -0.906 57.191 58.100 -0.006 0.000 1.163 90 Y CB 1.089 39.648 38.460 0.164 0.000 1.207 90 Y HN 0.628 nan 8.280 nan 0.000 0.471 91 Y N 1.071 121.662 120.300 0.485 0.000 2.425 91 Y HA 0.536 5.080 4.550 -0.010 0.000 0.344 91 Y C -0.331 175.645 175.900 0.128 0.000 0.969 91 Y CA -1.602 56.699 58.100 0.335 0.000 1.052 91 Y CB 1.491 40.202 38.460 0.417 0.000 1.215 91 Y HN 0.715 nan 8.280 nan 0.000 0.451 92 c N 0.950 119.515 118.600 -0.059 0.000 2.329 92 c HA 1.024 5.587 4.570 -0.011 0.000 0.329 92 c C 0.064 174.076 174.090 -0.131 0.000 1.275 92 c CA -0.680 55.352 56.329 -0.494 0.000 1.726 92 c CB -0.101 41.717 42.510 -1.154 0.000 2.291 92 c HN 1.008 nan 8.230 nan 0.000 0.514 93 A N 3.340 126.075 122.820 -0.142 0.000 2.527 93 A HA 0.910 5.223 4.320 -0.011 0.000 0.293 93 A C -0.780 176.795 177.584 -0.015 0.000 1.117 93 A CA -0.805 51.067 52.037 -0.275 0.000 0.723 93 A CB 1.344 19.698 19.000 -1.077 0.000 1.313 93 A HN 1.009 nan 8.150 nan 0.000 0.411 94 R N 0.248 120.701 120.500 -0.078 0.000 2.460 94 R HA 0.486 4.820 4.340 -0.011 0.000 0.303 94 R C -1.946 174.145 176.300 -0.348 0.000 0.968 94 R CA -0.412 55.516 56.100 -0.286 0.000 0.889 94 R CB 0.995 31.070 30.300 -0.375 0.000 1.123 94 R HN 0.724 nan 8.270 nan 0.000 0.455 95 Y N 4.353 124.247 120.300 -0.678 0.000 2.353 95 Y HA 0.193 4.737 4.550 -0.011 0.000 0.340 95 Y C -1.171 174.302 175.900 -0.712 0.000 0.972 95 Y CA -1.022 56.658 58.100 -0.699 0.000 1.157 95 Y CB 0.457 38.532 38.460 -0.641 0.000 1.157 95 Y HN 0.556 nan 8.280 nan 0.000 0.495 96 Y N 5.990 125.651 120.300 -1.066 0.000 2.425 96 Y HA 0.170 4.714 4.550 -0.009 0.000 0.331 96 Y C -0.752 174.918 175.900 -0.383 0.000 1.157 96 Y CA -0.091 57.373 58.100 -1.060 0.000 1.372 96 Y CB 0.196 37.925 38.460 -1.218 0.000 1.253 96 Y HN 0.493 nan 8.280 nan 0.000 0.536 97 Y N 3.681 123.888 120.300 -0.154 0.000 2.300 97 Y HA 0.353 4.896 4.550 -0.011 0.000 0.328 97 Y C 1.379 176.917 175.900 -0.603 0.000 1.270 97 Y CA -0.503 57.431 58.100 -0.277 0.000 1.352 97 Y CB 0.923 39.174 38.460 -0.348 0.000 1.286 97 Y HN 0.881 nan 8.280 nan 0.000 0.536 98 G N 0.839 108.977 108.800 -1.104 0.000 5.229 98 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.250 98 G HA3 -0.334 3.619 3.960 -0.011 0.000 0.250 98 G C -0.257 173.726 174.900 -1.529 0.000 1.380 98 G CA 0.211 44.588 45.100 -1.206 0.000 0.933 98 G HN 0.479 nan 8.290 nan 0.000 0.731 99 Y N 2.171 122.051 120.300 -0.700 0.000 2.613 99 Y HA 0.454 4.999 4.550 -0.009 0.000 0.354 99 Y C 0.557 176.201 175.900 -0.426 0.000 1.063 99 Y CA -1.895 55.953 58.100 -0.420 0.000 1.384 99 Y CB -0.580 37.897 38.460 0.028 0.000 1.199 99 Y HN 0.366 nan 8.280 nan 0.000 0.517 100 W N 6.596 127.900 121.300 0.007 0.000 1.929 100 W HA 0.168 4.821 4.660 -0.011 0.000 0.513 100 W C -0.290 176.120 176.519 -0.180 0.000 0.800 100 W CA -0.389 56.777 57.345 -0.299 0.000 2.023 100 W CB -0.831 28.613 29.460 -0.027 0.000 1.670 100 W HN 0.489 nan 8.180 nan 0.000 0.257 101 Y N -1.059 119.031 120.300 -0.350 0.000 2.656 101 Y HA 0.586 5.131 4.550 -0.009 0.000 0.334 101 Y C -1.318 174.474 175.900 -0.180 0.000 1.179 101 Y CA -3.282 54.761 58.100 -0.095 0.000 1.050 101 Y CB 0.435 38.913 38.460 0.030 0.000 1.308 101 Y HN -0.064 nan 8.280 nan 0.000 0.456 102 F N 2.743 122.879 119.950 0.310 0.000 2.404 102 F HA 0.268 4.788 4.527 -0.011 0.000 0.358 102 F C 0.644 176.560 175.800 0.193 0.000 1.120 102 F CA -0.515 57.523 58.000 0.064 0.000 1.144 102 F CB 1.001 39.944 39.000 -0.096 0.000 1.133 102 F HN 0.676 nan 8.300 nan 0.000 0.495 103 D N 0.910 121.341 120.400 0.051 0.000 2.379 103 D HA 0.093 4.726 4.640 -0.011 0.000 0.208 103 D C -0.160 176.244 176.300 0.174 0.000 1.065 103 D CA 0.439 54.551 54.000 0.186 0.000 0.848 103 D CB 0.216 41.010 40.800 -0.010 0.000 0.949 103 D HN 0.164 nan 8.370 nan 0.000 0.509 104 V N 0.365 120.325 119.914 0.078 0.000 2.686 104 V HA 0.487 4.600 4.120 -0.011 0.000 0.306 104 V C -1.441 174.692 176.094 0.065 0.000 1.065 104 V CA -0.940 61.444 62.300 0.140 0.000 0.894 104 V CB 1.761 33.649 31.823 0.108 0.000 1.004 104 V HN 0.016 nan 8.190 nan 0.000 0.424 105 W N 1.572 122.933 121.300 0.102 0.000 2.864 105 W HA 0.779 5.436 4.660 -0.004 0.000 0.343 105 W C 0.601 177.181 176.519 0.102 0.000 1.109 105 W CA -0.398 57.001 57.345 0.089 0.000 1.192 105 W CB 2.047 31.516 29.460 0.014 0.000 1.426 105 W HN 0.816 nan 8.180 nan 0.000 0.529 106 G N 0.452 109.475 108.800 0.370 0.000 2.543 106 G HA2 0.272 4.226 3.960 -0.011 0.000 0.290 106 G HA3 0.272 4.226 3.960 -0.011 0.000 0.290 106 G C 0.075 175.176 174.900 0.335 0.000 1.310 106 G CA -0.310 44.951 45.100 0.268 0.000 1.025 106 G HN 0.472 nan 8.290 nan 0.000 0.502 107 Q N -0.665 119.279 119.800 0.240 0.000 2.378 107 Q HA 0.320 4.653 4.340 -0.011 0.000 0.205 107 Q C 1.222 177.398 176.000 0.294 0.000 0.954 107 Q CA 0.924 56.864 55.803 0.228 0.000 0.901 107 Q CB 0.008 28.825 28.738 0.132 0.000 0.981 107 Q HN 1.218 nan 8.270 nan 0.000 0.483 108 G N -0.444 108.517 108.800 0.269 0.000 2.721 108 G HA2 -0.101 3.853 3.960 -0.011 0.000 0.686 108 G HA3 -0.101 3.853 3.960 -0.011 0.000 0.686 108 G C -0.638 174.227 174.900 -0.059 0.000 1.236 108 G CA -0.273 44.776 45.100 -0.085 0.000 0.786 108 G HN 0.120 nan 8.290 nan 0.000 0.616 109 T N 0.976 115.471 114.554 -0.099 0.000 2.991 109 T HA 0.682 5.026 4.350 -0.011 0.000 0.303 109 T C 0.217 174.933 174.700 0.027 0.000 1.015 109 T CA 0.401 62.502 62.100 0.002 0.000 1.007 109 T CB 1.101 70.007 68.868 0.064 0.000 1.034 109 T HN 1.014 nan 8.240 nan 0.000 0.446 110 T N 5.225 119.770 114.554 -0.016 0.000 2.817 110 T HA 0.569 4.912 4.350 -0.011 0.000 0.293 110 T C -0.456 174.260 174.700 0.027 0.000 0.964 110 T CA -0.415 61.677 62.100 -0.012 0.000 1.085 110 T CB 0.725 69.528 68.868 -0.107 0.000 0.921 110 T HN 0.534 nan 8.240 nan 0.000 0.502 111 L N 3.510 124.797 121.223 0.106 0.000 2.349 111 L HA 0.556 4.889 4.340 -0.011 0.000 0.278 111 L C -0.405 176.508 176.870 0.072 0.000 0.996 111 L CA -0.137 54.748 54.840 0.075 0.000 0.825 111 L CB 1.844 43.952 42.059 0.081 0.000 1.243 111 L HN 0.550 nan 8.230 nan 0.000 0.412 112 T N 4.258 118.827 114.554 0.025 0.000 2.794 112 T HA 0.514 4.858 4.350 -0.011 0.000 0.280 112 T C -0.603 174.130 174.700 0.055 0.000 0.987 112 T CA -0.352 61.776 62.100 0.046 0.000 0.993 112 T CB 1.495 70.376 68.868 0.022 0.000 0.939 112 T HN 0.319 nan 8.240 nan 0.000 0.449 113 V N 3.499 123.448 119.914 0.060 0.000 2.311 113 V HA 0.693 4.806 4.120 -0.011 0.000 0.275 113 V C 0.069 176.192 176.094 0.047 0.000 1.022 113 V CA -0.362 61.954 62.300 0.026 0.000 0.830 113 V CB 0.879 32.693 31.823 -0.015 0.000 1.012 113 V HN 0.920 nan 8.190 nan 0.000 0.452 114 S N 2.822 118.567 115.700 0.076 0.000 2.535 114 S HA 0.359 4.822 4.470 -0.011 0.000 0.272 114 S C 0.667 175.303 174.600 0.060 0.000 1.149 114 S CA -0.190 58.061 58.200 0.085 0.000 0.888 114 S CB 2.221 65.550 63.200 0.215 0.000 1.110 114 S HN 0.587 nan 8.310 nan 0.000 0.463 115 S N 1.995 117.698 115.700 0.004 0.000 2.562 115 S HA 0.283 4.747 4.470 -0.011 0.000 0.221 115 S C 0.976 175.560 174.600 -0.026 0.000 0.975 115 S CA 0.331 58.530 58.200 -0.002 0.000 0.918 115 S CB -0.255 62.939 63.200 -0.009 0.000 0.772 115 S HN 1.002 nan 8.310 nan 0.000 0.531 116 A N 1.967 124.734 122.820 -0.089 0.000 2.483 116 A HA 0.425 4.739 4.320 -0.011 0.000 0.238 116 A C 0.310 177.858 177.584 -0.061 0.000 1.070 116 A CA -0.120 51.779 52.037 -0.230 0.000 0.770 116 A CB 0.146 18.717 19.000 -0.715 0.000 1.008 116 A HN 0.151 nan 8.150 nan 0.000 0.497 117 K N 0.943 121.310 120.400 -0.054 0.000 2.143 117 K HA 0.401 4.714 4.320 -0.011 0.000 0.272 117 K C 0.015 176.738 176.600 0.205 0.000 1.001 117 K CA 0.007 56.340 56.287 0.076 0.000 0.915 117 K CB 0.613 33.137 32.500 0.039 0.000 1.047 117 K HN 0.644 nan 8.250 nan 0.000 0.458 118 T N 3.208 117.923 114.554 0.268 0.000 2.933 118 T HA 0.097 4.441 4.350 -0.011 0.000 0.306 118 T C -0.432 174.428 174.700 0.267 0.000 1.045 118 T CA 0.505 62.803 62.100 0.331 0.000 1.143 118 T CB 0.057 69.051 68.868 0.209 0.000 1.003 118 T HN 0.577 nan 8.240 nan 0.000 0.540 119 T N 2.529 117.281 114.554 0.330 0.000 2.881 119 T HA 0.627 4.970 4.350 -0.011 0.000 0.290 119 T C -0.089 174.751 174.700 0.233 0.000 1.000 119 T CA -0.734 61.502 62.100 0.225 0.000 0.978 119 T CB 1.630 70.602 68.868 0.173 0.000 0.997 119 T HN 0.733 nan 8.240 nan 0.000 0.443 120 A N 4.273 127.191 122.820 0.165 0.000 2.340 120 A HA 0.732 5.046 4.320 -0.011 0.000 0.268 120 A C -2.438 175.172 177.584 0.042 0.000 1.100 120 A CA -1.435 50.677 52.037 0.124 0.000 0.803 120 A CB -0.217 18.843 19.000 0.101 0.000 1.043 120 A HN 0.513 nan 8.150 nan 0.000 0.488 121 P HA 0.312 nan 4.420 nan 0.000 0.281 121 P C -0.661 176.574 177.300 -0.109 0.000 1.249 121 P CA -0.297 62.770 63.100 -0.056 0.000 0.810 121 P CB 1.110 32.672 31.700 -0.230 0.000 1.008 122 S N 0.749 116.358 115.700 -0.152 0.000 2.438 122 S HA 0.365 4.829 4.470 -0.011 0.000 0.293 122 S C -0.083 174.145 174.600 -0.620 0.000 1.141 122 S CA -0.579 57.401 58.200 -0.367 0.000 1.080 122 S CB 0.401 63.401 63.200 -0.333 0.000 0.978 122 S HN 0.148 nan 8.310 nan 0.000 0.479 123 V N 4.904 124.478 119.914 -0.567 0.000 2.370 123 V HA 0.408 4.521 4.120 -0.011 0.000 0.283 123 V C -1.191 174.635 176.094 -0.447 0.000 1.023 123 V CA -0.665 61.371 62.300 -0.440 0.000 0.857 123 V CB 0.191 31.871 31.823 -0.239 0.000 0.985 123 V HN 0.743 nan 8.190 nan 0.000 0.443 124 Y N 6.316 126.624 120.300 0.013 0.000 2.377 124 Y HA 0.607 5.150 4.550 -0.011 0.000 0.339 124 Y C -2.130 173.794 175.900 0.039 0.000 1.011 124 Y CA -3.132 54.985 58.100 0.028 0.000 1.093 124 Y CB 1.822 40.303 38.460 0.035 0.000 1.201 124 Y HN 0.417 nan 8.280 nan 0.000 0.455 125 P HA 0.413 nan 4.420 nan 0.000 0.282 125 P C -1.124 176.271 177.300 0.157 0.000 1.259 125 P CA -0.467 62.733 63.100 0.167 0.000 0.826 125 P CB 1.949 33.741 31.700 0.152 0.000 1.064 126 L N 1.066 122.373 121.223 0.140 0.000 2.442 126 L HA 0.506 4.840 4.340 -0.011 0.000 0.261 126 L C 0.342 177.233 176.870 0.034 0.000 1.000 126 L CA -0.817 54.077 54.840 0.090 0.000 0.882 126 L CB 1.374 43.487 42.059 0.090 0.000 1.207 126 L HN 0.352 nan 8.230 nan 0.000 0.443 127 A N 4.674 127.521 122.820 0.044 0.000 2.340 127 A HA 0.845 5.158 4.320 -0.011 0.000 0.268 127 A C -2.149 175.424 177.584 -0.018 0.000 1.100 127 A CA -0.776 51.268 52.037 0.011 0.000 0.803 127 A CB 0.094 19.199 19.000 0.176 0.000 1.043 127 A HN 0.467 nan 8.150 nan 0.000 0.488 128 P HA 0.723 nan 4.420 nan 0.000 0.288 128 P C -1.334 175.930 177.300 -0.059 0.000 1.297 128 P CA -0.548 62.445 63.100 -0.179 0.000 0.864 128 P CB 1.728 33.156 31.700 -0.453 0.000 1.237 129 V N -0.916 118.959 119.914 -0.065 0.000 2.888 129 V HA 0.278 4.392 4.120 -0.011 0.000 0.309 129 V C -0.477 175.602 176.094 -0.024 0.000 1.114 129 V CA -0.723 61.563 62.300 -0.023 0.000 0.940 129 V CB 1.448 33.259 31.823 -0.020 0.000 1.021 129 V HN 0.821 nan 8.190 nan 0.000 0.426 130 S N 2.599 118.297 115.700 -0.003 0.000 3.368 130 S HA -0.163 4.301 4.470 -0.011 0.000 0.470 130 S C 0.676 175.272 174.600 -0.005 0.000 0.774 130 S CA 0.828 59.027 58.200 -0.001 0.000 1.368 130 S CB -1.156 62.041 63.200 -0.005 0.000 0.978 130 S HN 2.036 nan 8.310 nan 0.000 0.717 131 S N -0.189 115.516 115.700 0.008 0.000 3.490 131 S HA -0.209 4.255 4.470 -0.011 0.000 0.301 131 S C 0.380 174.979 174.600 -0.002 0.000 1.233 131 S CA 0.786 58.992 58.200 0.010 0.000 0.914 131 S CB -1.558 61.644 63.200 0.003 0.000 1.047 131 S HN 2.260 nan 8.310 nan 0.000 0.602 132 V N -0.208 119.699 119.914 -0.011 0.000 4.190 132 V HA -0.186 3.927 4.120 -0.011 0.000 0.437 132 V C 0.323 176.331 176.094 -0.142 0.000 0.680 132 V CA 1.544 63.805 62.300 -0.066 0.000 1.799 132 V CB -1.845 29.983 31.823 0.008 0.000 2.188 132 V HN 0.689 nan 8.190 nan 0.000 0.488 133 T N 6.906 121.366 114.554 -0.158 0.000 2.770 133 T HA 0.758 5.102 4.350 -0.011 0.000 0.283 133 T C -0.151 174.404 174.700 -0.243 0.000 0.988 133 T CA -0.476 61.518 62.100 -0.177 0.000 0.957 133 T CB 1.281 70.093 68.868 -0.094 0.000 0.930 133 T HN 0.385 nan 8.240 nan 0.000 0.443 134 L N 2.116 123.136 121.223 -0.339 0.000 2.335 134 L HA 0.970 5.303 4.340 -0.011 0.000 0.268 134 L C 0.837 177.605 176.870 -0.169 0.000 1.016 134 L CA -0.449 54.188 54.840 -0.338 0.000 0.805 134 L CB 1.342 43.087 42.059 -0.523 0.000 1.311 134 L HN 0.775 nan 8.230 nan 0.000 0.456 135 G N -1.643 107.178 108.800 0.034 0.000 2.682 135 G HA2 0.593 4.547 3.960 -0.011 0.000 0.290 135 G HA3 0.593 4.547 3.960 -0.011 0.000 0.290 135 G C -2.181 172.967 174.900 0.413 0.000 1.425 135 G CA -0.456 44.789 45.100 0.242 0.000 0.807 135 G HN 0.680 nan 8.290 nan 0.000 0.482 136 c N -0.024 118.810 118.600 0.389 0.000 2.686 136 c HA 0.772 5.335 4.570 -0.011 0.000 0.318 136 c C -1.373 172.817 174.090 0.167 0.000 1.160 136 c CA -0.648 55.807 56.329 0.210 0.000 1.396 136 c CB 0.692 43.201 42.510 -0.003 0.000 1.924 136 c HN 0.849 nan 8.230 nan 0.000 0.471 137 L N 6.362 127.670 121.223 0.141 0.000 2.349 137 L HA 0.779 5.112 4.340 -0.011 0.000 0.278 137 L C -0.921 175.999 176.870 0.083 0.000 0.996 137 L CA -0.051 54.884 54.840 0.159 0.000 0.825 137 L CB 1.762 43.963 42.059 0.237 0.000 1.243 137 L HN 0.506 nan 8.230 nan 0.000 0.412 138 V N 5.703 125.659 119.914 0.071 0.000 2.313 138 V HA 0.553 4.667 4.120 -0.011 0.000 0.278 138 V C -0.251 175.944 176.094 0.169 0.000 1.017 138 V CA -0.626 61.682 62.300 0.013 0.000 0.823 138 V CB 0.853 32.635 31.823 -0.069 0.000 1.010 138 V HN 0.815 nan 8.190 nan 0.000 0.443 139 K N 2.268 122.750 120.400 0.137 0.000 2.443 139 K HA 0.829 5.143 4.320 -0.011 0.000 0.251 139 K C 0.488 177.192 176.600 0.173 0.000 0.972 139 K CA -0.468 55.941 56.287 0.203 0.000 0.833 139 K CB 2.209 34.830 32.500 0.201 0.000 1.317 139 K HN 0.899 nan 8.250 nan 0.000 0.441 140 G N 0.911 109.783 108.800 0.120 0.000 2.198 140 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.257 140 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.257 140 G C -0.565 174.401 174.900 0.110 0.000 1.042 140 G CA 0.914 46.061 45.100 0.078 0.000 0.791 140 G HN 0.758 nan 8.290 nan 0.000 0.502 141 Y N -1.964 118.359 120.300 0.039 0.000 2.496 141 Y HA 0.873 5.416 4.550 -0.011 0.000 0.331 141 Y C -0.498 175.531 175.900 0.216 0.000 1.140 141 Y CA -3.110 54.974 58.100 -0.026 0.000 1.166 141 Y CB 1.476 39.724 38.460 -0.353 0.000 1.249 141 Y HN 0.395 nan 8.280 nan 0.000 0.479 142 F N 3.755 123.806 119.950 0.169 0.000 2.639 142 F HA 0.583 5.104 4.527 -0.010 0.000 0.320 142 F C -2.983 173.056 175.800 0.399 0.000 1.128 142 F CA -1.996 56.154 58.000 0.249 0.000 1.037 142 F CB 2.296 41.362 39.000 0.110 0.000 1.288 142 F HN 0.452 nan 8.300 nan 0.000 0.463 143 P HA 0.248 nan 4.420 nan 0.000 0.336 143 P C -1.046 176.245 177.300 -0.015 0.000 1.288 143 P CA -0.293 62.426 63.100 -0.636 0.000 0.766 143 P CB 1.252 32.481 31.700 -0.785 0.000 1.461 144 E N 0.369 120.410 120.200 -0.265 0.000 2.343 144 E HA 0.340 4.683 4.350 -0.011 0.000 0.269 144 E C -1.801 174.742 176.600 -0.096 0.000 1.047 144 E CA -0.983 55.287 56.400 -0.218 0.000 0.874 144 E CB 0.482 29.896 29.700 -0.476 0.000 1.033 144 E HN 0.412 nan 8.360 nan 0.000 0.409 145 P HA 0.409 nan 4.420 nan 0.000 0.297 145 P C -1.161 176.135 177.300 -0.007 0.000 1.272 145 P CA -0.626 62.452 63.100 -0.038 0.000 1.052 145 P CB 1.706 33.353 31.700 -0.087 0.000 1.498 146 V N -4.114 115.717 119.914 -0.138 0.000 2.960 146 V HA 0.798 4.912 4.120 -0.011 0.000 0.315 146 V C -0.409 175.594 176.094 -0.152 0.000 1.087 146 V CA -0.532 61.640 62.300 -0.213 0.000 0.982 146 V CB 1.489 33.004 31.823 -0.513 0.000 1.039 146 V HN 0.513 nan 8.190 nan 0.000 0.437 147 T N 3.889 118.360 114.554 -0.139 0.000 2.807 147 T HA 0.664 5.008 4.350 -0.011 0.000 0.279 147 T C -0.869 173.746 174.700 -0.142 0.000 0.993 147 T CA -0.216 61.815 62.100 -0.114 0.000 0.970 147 T CB 1.104 69.918 68.868 -0.090 0.000 0.950 147 T HN 0.841 nan 8.240 nan 0.000 0.441 148 L N 4.467 125.608 121.223 -0.137 0.000 2.376 148 L HA 0.741 5.074 4.340 -0.011 0.000 0.275 148 L C -0.297 176.463 176.870 -0.184 0.000 0.987 148 L CA -0.338 54.383 54.840 -0.199 0.000 0.828 148 L CB 1.541 43.480 42.059 -0.200 0.000 1.249 148 L HN 0.780 nan 8.230 nan 0.000 0.409 149 T N -0.661 113.749 114.554 -0.239 0.000 2.916 149 T HA 0.554 4.898 4.350 -0.011 0.000 0.292 149 T C -1.249 173.294 174.700 -0.262 0.000 1.055 149 T CA -0.583 61.432 62.100 -0.141 0.000 1.009 149 T CB 1.320 70.150 68.868 -0.063 0.000 1.118 149 T HN 0.506 nan 8.240 nan 0.000 0.497 150 W N 1.334 122.621 121.300 -0.021 0.000 2.417 150 W HA 0.542 5.196 4.660 -0.011 0.000 0.315 150 W C -0.065 176.451 176.519 -0.005 0.000 1.045 150 W CA -0.277 57.060 57.345 -0.013 0.000 1.221 150 W CB 0.753 30.202 29.460 -0.019 0.000 1.309 150 W HN 0.766 nan 8.180 nan 0.000 0.453 151 N N 2.494 121.311 118.700 0.196 0.000 2.641 151 N HA -0.222 4.511 4.740 -0.011 0.000 0.267 151 N C 0.181 175.737 175.510 0.076 0.000 1.087 151 N CA 1.431 54.558 53.050 0.129 0.000 0.731 151 N CB -1.477 37.101 38.487 0.151 0.000 0.886 151 N HN 0.544 nan 8.380 nan 0.000 0.547 152 S N -1.601 114.119 115.700 0.033 0.000 3.420 152 S HA -0.198 4.266 4.470 -0.011 0.000 0.367 152 S C 1.476 176.089 174.600 0.022 0.000 1.063 152 S CA 2.108 60.316 58.200 0.013 0.000 1.073 152 S CB -1.483 61.725 63.200 0.013 0.000 0.905 152 S HN 1.601 nan 8.310 nan 0.000 0.485 153 G N -0.864 107.959 108.800 0.039 0.000 2.205 153 G HA2 -0.368 3.586 3.960 -0.011 0.000 0.261 153 G HA3 -0.368 3.586 3.960 -0.011 0.000 0.261 153 G C 0.899 175.829 174.900 0.049 0.000 0.980 153 G CA 0.769 45.894 45.100 0.043 0.000 0.632 153 G HN 0.861 nan 8.290 nan 0.000 0.533 154 S N -0.829 114.904 115.700 0.055 0.000 2.383 154 S HA 0.114 4.578 4.470 -0.011 0.000 0.227 154 S C 0.922 175.552 174.600 0.050 0.000 1.026 154 S CA 1.164 59.392 58.200 0.047 0.000 0.981 154 S CB 0.102 63.331 63.200 0.048 0.000 0.818 154 S HN 0.669 nan 8.310 nan 0.000 0.472 155 L N 2.163 123.432 121.223 0.077 0.000 2.265 155 L HA 0.396 4.729 4.340 -0.011 0.000 0.289 155 L C 0.635 177.536 176.870 0.051 0.000 1.033 155 L CA 0.018 54.892 54.840 0.057 0.000 0.814 155 L CB 1.123 43.222 42.059 0.066 0.000 1.203 155 L HN 0.092 nan 8.230 nan 0.000 0.423 156 S N 0.115 115.819 115.700 0.006 0.000 2.589 156 S HA 0.263 4.727 4.470 -0.011 0.000 0.235 156 S C 0.559 175.121 174.600 -0.063 0.000 1.051 156 S CA -0.259 57.934 58.200 -0.012 0.000 0.978 156 S CB 0.073 63.268 63.200 -0.008 0.000 0.929 156 S HN 0.498 nan 8.310 nan 0.000 0.523 157 S N 1.481 117.140 115.700 -0.068 0.000 2.545 157 S HA 0.577 5.040 4.470 -0.011 0.000 0.275 157 S C 1.190 175.713 174.600 -0.128 0.000 1.299 157 S CA 0.113 58.259 58.200 -0.090 0.000 1.048 157 S CB 0.812 63.975 63.200 -0.061 0.000 0.938 157 S HN 1.123 nan 8.310 nan 0.000 0.496 158 G N 1.286 109.994 108.800 -0.152 0.000 2.162 158 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.260 158 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.260 158 G C 0.044 174.810 174.900 -0.223 0.000 0.976 158 G CA 0.058 45.063 45.100 -0.158 0.000 0.655 158 G HN 0.683 nan 8.290 nan 0.000 0.533 159 V N 0.037 119.782 119.914 -0.281 0.000 2.567 159 V HA 0.655 4.769 4.120 -0.011 0.000 0.289 159 V C 0.197 176.056 176.094 -0.391 0.000 1.049 159 V CA -0.377 61.764 62.300 -0.266 0.000 0.969 159 V CB 1.573 33.319 31.823 -0.127 0.000 0.995 159 V HN 0.399 nan 8.190 nan 0.000 0.471 160 H N 0.876 119.859 119.070 -0.145 0.000 3.177 160 H HA 0.392 4.940 4.556 -0.014 0.000 0.314 160 H C -0.543 174.532 175.328 -0.422 0.000 1.059 160 H CA -0.315 55.532 56.048 -0.335 0.000 1.515 160 H CB 1.368 30.870 29.762 -0.434 0.000 1.672 160 H HN 0.673 nan 8.280 nan 0.000 0.514 161 T N 4.252 118.674 114.554 -0.219 0.000 2.767 161 T HA 0.294 4.638 4.350 -0.011 0.000 0.288 161 T C -0.254 174.308 174.700 -0.231 0.000 0.963 161 T CA -0.486 61.559 62.100 -0.093 0.000 1.019 161 T CB 0.236 69.111 68.868 0.012 0.000 0.923 161 T HN 0.191 nan 8.240 nan 0.000 0.468 162 F N 4.554 124.575 119.950 0.119 0.000 2.399 162 F HA 0.396 4.918 4.527 -0.008 0.000 0.334 162 F C -1.558 174.293 175.800 0.084 0.000 1.097 162 F CA -2.647 55.411 58.000 0.096 0.000 1.076 162 F CB 0.507 39.558 39.000 0.085 0.000 1.162 162 F HN 0.330 nan 8.300 nan 0.000 0.495 163 P HA 0.073 nan 4.420 nan 0.000 0.266 163 P C -0.800 176.601 177.300 0.169 0.000 1.195 163 P CA -0.247 62.944 63.100 0.151 0.000 0.768 163 P CB 0.602 32.379 31.700 0.127 0.000 0.838 164 A N 3.213 126.114 122.820 0.134 0.000 2.488 164 A HA 0.302 4.616 4.320 -0.011 0.000 0.249 164 A C 0.100 177.826 177.584 0.236 0.000 1.083 164 A CA -0.188 51.955 52.037 0.177 0.000 0.768 164 A CB -0.135 18.909 19.000 0.073 0.000 1.017 164 A HN 0.391 nan 8.150 nan 0.000 0.496 165 V N 4.625 124.685 119.914 0.242 0.000 2.417 165 V HA 0.228 4.342 4.120 -0.011 0.000 0.291 165 V C 0.034 176.205 176.094 0.127 0.000 1.024 165 V CA -0.736 61.671 62.300 0.177 0.000 0.861 165 V CB 1.514 33.398 31.823 0.100 0.000 0.985 165 V HN 0.815 nan 8.190 nan 0.000 0.436 166 L N 6.824 128.048 121.223 0.002 0.000 2.313 166 L HA 0.433 4.766 4.340 -0.011 0.000 0.282 166 L C -0.111 176.654 176.870 -0.175 0.000 1.092 166 L CA 0.096 54.746 54.840 -0.317 0.000 0.831 166 L CB 1.232 43.044 42.059 -0.412 0.000 1.159 166 L HN 0.873 nan 8.230 nan 0.000 0.442 167 Q N 3.668 123.361 119.800 -0.178 0.000 2.674 167 Q HA 0.261 4.595 4.340 -0.011 0.000 0.249 167 Q C -0.647 175.275 176.000 -0.130 0.000 1.011 167 Q CA -0.533 55.204 55.803 -0.111 0.000 0.734 167 Q CB 0.779 29.480 28.738 -0.062 0.000 1.201 167 Q HN 0.598 nan 8.270 nan 0.000 0.498 168 S N 3.066 118.684 115.700 -0.137 0.000 3.634 168 S HA -0.123 4.341 4.470 -0.011 0.000 0.501 168 S C -0.174 174.307 174.600 -0.198 0.000 0.789 168 S CA 0.813 58.929 58.200 -0.140 0.000 1.378 168 S CB -1.127 62.013 63.200 -0.101 0.000 0.896 168 S HN 0.847 nan 8.310 nan 0.000 0.703 169 D N -1.784 118.460 120.400 -0.260 0.000 3.028 169 D HA -0.213 4.420 4.640 -0.011 0.000 0.211 169 D C -0.162 175.897 176.300 -0.401 0.000 1.136 169 D CA 1.697 55.454 54.000 -0.404 0.000 0.987 169 D CB -0.520 40.012 40.800 -0.447 0.000 1.128 169 D HN 0.490 nan 8.370 nan 0.000 0.406 170 L N -0.651 120.403 121.223 -0.281 0.000 2.341 170 L HA 0.509 4.843 4.340 -0.011 0.000 0.267 170 L C -0.383 176.295 176.870 -0.320 0.000 1.009 170 L CA -0.883 53.843 54.840 -0.189 0.000 0.819 170 L CB 1.465 43.457 42.059 -0.111 0.000 1.323 170 L HN -0.172 nan 8.230 nan 0.000 0.425 171 Y N -0.090 120.018 120.300 -0.320 0.000 2.528 171 Y HA 0.733 5.277 4.550 -0.010 0.000 0.335 171 Y C 0.076 175.750 175.900 -0.377 0.000 1.093 171 Y CA -0.559 57.245 58.100 -0.494 0.000 1.134 171 Y CB 2.310 40.121 38.460 -1.082 0.000 1.253 171 Y HN 0.426 nan 8.280 nan 0.000 0.478 172 T N 3.664 118.265 114.554 0.079 0.000 2.971 172 T HA 0.586 4.930 4.350 -0.011 0.000 0.304 172 T C -1.641 173.203 174.700 0.239 0.000 1.038 172 T CA -0.575 61.628 62.100 0.172 0.000 1.007 172 T CB 1.149 70.084 68.868 0.112 0.000 1.055 172 T HN 0.540 nan 8.240 nan 0.000 0.451 173 L N 2.686 124.083 121.223 0.289 0.000 2.376 173 L HA 0.929 5.262 4.340 -0.011 0.000 0.258 173 L C -0.816 176.177 176.870 0.206 0.000 1.013 173 L CA -0.306 54.682 54.840 0.247 0.000 0.822 173 L CB 2.111 44.321 42.059 0.251 0.000 1.388 173 L HN 0.811 nan 8.230 nan 0.000 0.413 174 S N 1.177 117.025 115.700 0.245 0.000 2.638 174 S HA 0.874 5.338 4.470 -0.011 0.000 0.274 174 S C -1.007 173.843 174.600 0.417 0.000 1.157 174 S CA -0.622 57.741 58.200 0.271 0.000 0.826 174 S CB 1.692 65.013 63.200 0.202 0.000 1.139 174 S HN 0.807 nan 8.310 nan 0.000 0.474 175 S N 0.179 116.136 115.700 0.428 0.000 2.537 175 S HA 0.786 5.249 4.470 -0.011 0.000 0.271 175 S C -1.329 173.579 174.600 0.515 0.000 1.148 175 S CA -0.281 58.215 58.200 0.493 0.000 0.868 175 S CB 1.350 64.828 63.200 0.463 0.000 1.115 175 S HN 1.624 nan 8.310 nan 0.000 0.461 176 S N 1.696 117.624 115.700 0.381 0.000 2.568 176 S HA 0.878 5.342 4.470 -0.011 0.000 0.293 176 S C -1.134 173.367 174.600 -0.166 0.000 1.089 176 S CA -0.801 57.482 58.200 0.138 0.000 0.945 176 S CB 1.619 64.944 63.200 0.209 0.000 1.077 176 S HN 1.228 nan 8.310 nan 0.000 0.485 177 V N 1.594 121.229 119.914 -0.464 0.000 2.668 177 V HA 0.642 4.756 4.120 -0.011 0.000 0.304 177 V C -1.102 174.747 176.094 -0.408 0.000 1.071 177 V CA -0.090 61.843 62.300 -0.611 0.000 0.894 177 V CB 2.048 33.116 31.823 -1.259 0.000 1.008 177 V HN 1.122 nan 8.190 nan 0.000 0.425 178 T N 6.643 121.047 114.554 -0.251 0.000 2.771 178 T HA 0.700 5.043 4.350 -0.011 0.000 0.281 178 T C -0.335 174.275 174.700 -0.149 0.000 0.982 178 T CA -0.227 61.771 62.100 -0.170 0.000 0.978 178 T CB 1.261 70.079 68.868 -0.083 0.000 0.930 178 T HN 1.090 nan 8.240 nan 0.000 0.447 179 V N 0.578 120.415 119.914 -0.128 0.000 3.141 179 V HA 0.871 4.985 4.120 -0.011 0.000 0.312 179 V C 0.372 176.456 176.094 -0.018 0.000 1.157 179 V CA -1.302 60.957 62.300 -0.068 0.000 1.041 179 V CB 1.390 33.180 31.823 -0.055 0.000 1.071 179 V HN 0.882 nan 8.190 nan 0.000 0.441 180 T N -0.683 113.879 114.554 0.012 0.000 2.860 180 T HA 0.229 4.573 4.350 -0.011 0.000 0.299 180 T C 1.150 175.891 174.700 0.068 0.000 1.045 180 T CA 0.480 62.599 62.100 0.030 0.000 1.071 180 T CB 0.933 69.817 68.868 0.027 0.000 0.985 180 T HN 0.905 nan 8.240 nan 0.000 0.537 181 S N 1.372 117.112 115.700 0.068 0.000 2.400 181 S HA -0.130 4.333 4.470 -0.011 0.000 0.232 181 S C 2.326 176.984 174.600 0.097 0.000 1.025 181 S CA 1.284 59.543 58.200 0.098 0.000 0.993 181 S CB -0.619 62.623 63.200 0.070 0.000 0.808 181 S HN 0.941 nan 8.310 nan 0.000 0.478 182 S N 1.135 116.874 115.700 0.066 0.000 2.436 182 S HA -0.040 4.423 4.470 -0.011 0.000 0.228 182 S C 1.784 176.420 174.600 0.059 0.000 1.014 182 S CA 1.021 59.250 58.200 0.048 0.000 0.950 182 S CB -0.787 62.431 63.200 0.031 0.000 0.784 182 S HN 0.441 nan 8.310 nan 0.000 0.504 183 T N 0.251 114.859 114.554 0.089 0.000 2.737 183 T HA -0.016 4.328 4.350 -0.011 0.000 0.265 183 T C 0.045 174.848 174.700 0.171 0.000 1.038 183 T CA 0.954 63.120 62.100 0.110 0.000 1.144 183 T CB -0.183 68.750 68.868 0.108 0.000 0.866 183 T HN 0.675 nan 8.240 nan 0.000 0.434 184 W N 2.978 124.276 121.300 -0.003 0.000 2.587 184 W HA 0.428 5.083 4.660 -0.009 0.000 0.324 184 W C -2.363 174.160 176.519 0.006 0.000 1.040 184 W CA -2.166 55.182 57.345 0.004 0.000 1.222 184 W CB 1.761 31.221 29.460 -0.001 0.000 1.381 184 W HN -0.120 nan 8.180 nan 0.000 0.483 185 P HA 0.097 nan 4.420 nan 0.000 0.282 185 P C 0.938 177.920 177.300 -0.531 0.000 1.327 185 P CA 0.288 62.651 63.100 -1.229 0.000 0.949 185 P CB 1.162 31.976 31.700 -1.477 0.000 1.445 186 S N 0.317 115.865 115.700 -0.252 0.000 2.359 186 S HA -0.123 4.341 4.470 -0.011 0.000 0.224 186 S C 1.048 175.607 174.600 -0.068 0.000 1.035 186 S CA 1.162 59.284 58.200 -0.131 0.000 1.018 186 S CB -0.460 62.698 63.200 -0.070 0.000 0.876 186 S HN 0.390 nan 8.310 nan 0.000 0.448 187 Q N 1.664 121.458 119.800 -0.010 0.000 2.296 187 Q HA 0.354 4.687 4.340 -0.011 0.000 0.257 187 Q C -0.578 175.495 176.000 0.121 0.000 0.942 187 Q CA -0.340 55.495 55.803 0.055 0.000 0.939 187 Q CB 1.282 30.067 28.738 0.078 0.000 1.198 187 Q HN 0.151 nan 8.270 nan 0.000 0.429 188 S N 2.836 118.601 115.700 0.108 0.000 2.558 188 S HA 0.172 4.636 4.470 -0.011 0.000 0.288 188 S C 0.087 174.833 174.600 0.242 0.000 1.318 188 S CA 0.125 58.426 58.200 0.169 0.000 1.056 188 S CB 0.322 63.590 63.200 0.114 0.000 0.853 188 S HN 0.421 nan 8.310 nan 0.000 0.505 189 I N 3.043 123.810 120.570 0.329 0.000 2.503 189 I HA 0.237 4.400 4.170 -0.011 0.000 0.282 189 I C 0.139 176.458 176.117 0.337 0.000 1.059 189 I CA -0.294 61.197 61.300 0.318 0.000 1.081 189 I CB 1.579 39.733 38.000 0.257 0.000 1.210 189 I HN 0.613 nan 8.210 nan 0.000 0.450 190 T N 3.837 118.562 114.554 0.284 0.000 2.912 190 T HA 0.443 4.786 4.350 -0.011 0.000 0.288 190 T C -0.618 174.114 174.700 0.055 0.000 1.030 190 T CA -0.512 61.694 62.100 0.176 0.000 1.020 190 T CB 2.017 70.940 68.868 0.090 0.000 1.056 190 T HN 0.671 nan 8.240 nan 0.000 0.480 191 c N 4.134 122.611 118.600 -0.206 0.000 2.319 191 c HA 0.679 5.243 4.570 -0.011 0.000 0.335 191 c C -0.299 173.548 174.090 -0.406 0.000 1.274 191 c CA -0.605 55.311 56.329 -0.689 0.000 1.806 191 c CB -1.221 40.773 42.510 -0.861 0.000 2.329 191 c HN 0.987 nan 8.230 nan 0.000 0.524 192 N N 3.945 122.397 118.700 -0.414 0.000 2.476 192 N HA 0.559 5.292 4.740 -0.011 0.000 0.257 192 N C -1.174 174.185 175.510 -0.253 0.000 0.970 192 N CA -0.459 52.441 53.050 -0.249 0.000 0.938 192 N CB 1.767 40.153 38.487 -0.168 0.000 1.144 192 N HN 0.512 nan 8.380 nan 0.000 0.500 193 V N 1.164 120.952 119.914 -0.210 0.000 2.459 193 V HA 0.853 4.967 4.120 -0.011 0.000 0.295 193 V C -0.267 175.738 176.094 -0.148 0.000 1.029 193 V CA -0.802 61.379 62.300 -0.200 0.000 0.874 193 V CB 1.392 33.084 31.823 -0.218 0.000 0.985 193 V HN 0.740 nan 8.190 nan 0.000 0.438 194 A N 2.830 125.567 122.820 -0.138 0.000 2.381 194 A HA 0.672 4.986 4.320 -0.011 0.000 0.299 194 A C -0.792 176.756 177.584 -0.060 0.000 1.049 194 A CA -0.461 51.521 52.037 -0.092 0.000 0.715 194 A CB 0.955 19.903 19.000 -0.086 0.000 1.222 194 A HN 0.988 nan 8.150 nan 0.000 0.428 195 H N 4.646 123.621 119.070 -0.159 0.000 2.541 195 H HA 0.265 4.814 4.556 -0.011 0.000 0.246 195 H C -2.283 172.989 175.328 -0.095 0.000 1.341 195 H CA -1.834 54.117 56.048 -0.160 0.000 1.469 195 H CB 1.351 31.003 29.762 -0.183 0.000 1.472 195 H HN 0.368 nan 8.280 nan 0.000 0.503 196 P HA -0.252 nan 4.420 nan 0.000 0.219 196 P C 1.471 178.594 177.300 -0.294 0.000 1.158 196 P CA 2.457 65.423 63.100 -0.224 0.000 0.895 196 P CB 0.173 31.768 31.700 -0.176 0.000 0.792 197 A N -0.568 121.953 122.820 -0.498 0.000 1.986 197 A HA -0.196 4.118 4.320 -0.011 0.000 0.220 197 A C 2.065 179.501 177.584 -0.248 0.000 1.171 197 A CA 2.421 54.227 52.037 -0.385 0.000 0.640 197 A CB -1.281 17.463 19.000 -0.427 0.000 0.811 197 A HN 0.391 nan 8.150 nan 0.000 0.451 198 S N -2.618 112.922 115.700 -0.267 0.000 2.629 198 S HA 0.319 4.782 4.470 -0.011 0.000 0.236 198 S C 0.458 175.049 174.600 -0.015 0.000 1.010 198 S CA 0.691 58.883 58.200 -0.012 0.000 0.981 198 S CB -0.214 63.104 63.200 0.196 0.000 0.919 198 S HN 0.753 nan 8.310 nan 0.000 0.514 199 S N 1.264 116.919 115.700 -0.076 0.000 3.631 199 S HA -0.130 4.334 4.470 -0.011 0.000 0.366 199 S C 0.010 174.599 174.600 -0.020 0.000 0.993 199 S CA 1.007 59.176 58.200 -0.051 0.000 1.167 199 S CB -2.270 60.908 63.200 -0.037 0.000 0.909 199 S HN 0.792 nan 8.310 nan 0.000 0.478 200 T N 1.652 116.206 114.554 0.000 0.000 2.794 200 T HA 0.638 4.982 4.350 -0.011 0.000 0.280 200 T C -0.141 174.548 174.700 -0.018 0.000 0.987 200 T CA -0.673 61.433 62.100 0.009 0.000 0.993 200 T CB 1.478 70.373 68.868 0.045 0.000 0.939 200 T HN 0.122 nan 8.240 nan 0.000 0.449 201 K N 1.748 122.128 120.400 -0.034 0.000 2.535 201 K HA 0.695 5.008 4.320 -0.011 0.000 0.250 201 K C -1.469 175.098 176.600 -0.055 0.000 0.948 201 K CA -0.715 55.541 56.287 -0.052 0.000 0.796 201 K CB 2.242 34.713 32.500 -0.048 0.000 1.216 201 K HN 0.459 nan 8.250 nan 0.000 0.432 202 V N 1.236 121.104 119.914 -0.076 0.000 2.808 202 V HA 0.601 4.714 4.120 -0.011 0.000 0.308 202 V C -1.714 174.327 176.094 -0.088 0.000 1.099 202 V CA -0.610 61.647 62.300 -0.073 0.000 0.920 202 V CB 2.188 33.965 31.823 -0.078 0.000 1.014 202 V HN 0.679 nan 8.190 nan 0.000 0.425 203 D N 4.424 124.785 120.400 -0.065 0.000 2.280 203 D HA 0.531 5.165 4.640 -0.011 0.000 0.236 203 D C -0.668 175.604 176.300 -0.047 0.000 1.082 203 D CA -0.075 53.886 54.000 -0.064 0.000 0.834 203 D CB 1.876 42.655 40.800 -0.036 0.000 1.100 203 D HN 0.610 nan 8.370 nan 0.000 0.486 204 K N 1.929 122.292 120.400 -0.061 0.000 2.507 204 K HA 0.208 4.522 4.320 -0.011 0.000 0.253 204 K C -0.638 175.979 176.600 0.028 0.000 0.969 204 K CA -0.709 55.566 56.287 -0.020 0.000 0.908 204 K CB 0.881 33.356 32.500 -0.042 0.000 1.127 204 K HN 0.109 nan 8.250 nan 0.000 0.437 205 K N 5.383 125.826 120.400 0.071 0.000 2.322 205 K HA 0.212 4.525 4.320 -0.011 0.000 0.283 205 K C -0.284 176.425 176.600 0.182 0.000 1.042 205 K CA -0.537 55.828 56.287 0.130 0.000 0.958 205 K CB 0.522 33.091 32.500 0.116 0.000 0.984 205 K HN 0.556 nan 8.250 nan 0.000 0.473 206 I N 5.587 126.317 120.570 0.265 0.000 2.278 206 I HA 0.080 4.244 4.170 -0.011 0.000 0.296 206 I C 0.359 176.752 176.117 0.461 0.000 1.121 206 I CA 0.059 61.546 61.300 0.311 0.000 1.267 206 I CB 0.160 38.309 38.000 0.248 0.000 1.447 206 I HN 0.587 nan 8.210 nan 0.000 0.509 207 E N 8.395 128.793 120.200 0.330 0.000 2.313 207 E HA 0.275 4.619 4.350 -0.011 0.000 0.272 207 E C -2.082 174.735 176.600 0.361 0.000 1.038 207 E CA -1.732 54.831 56.400 0.272 0.000 0.863 207 E CB 0.960 30.749 29.700 0.149 0.000 1.060 207 E HN 0.309 nan 8.360 nan 0.000 0.402 208 P HA 0.109 nan 4.420 nan 0.000 0.244 208 P C -0.214 177.176 177.300 0.149 0.000 1.769 208 P CA -0.107 63.151 63.100 0.264 0.000 1.102 208 P CB 0.190 31.849 31.700 -0.070 0.000 1.937 209 R N 0.000 120.598 120.500 0.163 0.000 2.786 209 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 209 R CA 0.000 56.161 56.100 0.102 0.000 0.921 209 R CB 0.000 30.356 30.300 0.094 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535