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 3ley_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYLIT TDYANWIRQF PGNKLEWMGY DATA SEQUENCE ISYSGFTSYN PSLKSQISIT RDTSKNQFFL QVTTEDTATY YcAFGNYLPA DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPVCGXX XGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSQ SITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRGPTI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.012 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 V N 2.132 122.022 119.914 -0.040 0.000 2.376 2 V HA 0.543 4.675 4.120 0.020 0.000 0.287 2 V C -0.406 175.700 176.094 0.020 0.000 1.015 2 V CA -0.602 61.669 62.300 -0.047 0.000 0.834 2 V CB 1.077 32.803 31.823 -0.162 0.000 1.001 2 V HN 0.538 nan 8.190 nan 0.000 0.428 3 Q N 4.889 124.709 119.800 0.033 0.000 2.365 3 Q HA 0.846 5.197 4.340 0.020 0.000 0.269 3 Q C -1.967 174.077 176.000 0.073 0.000 1.061 3 Q CA -0.903 54.944 55.803 0.073 0.000 0.816 3 Q CB 2.424 31.197 28.738 0.058 0.000 1.325 3 Q HN 0.493 nan 8.270 nan 0.000 0.446 4 L N 2.447 123.735 121.223 0.110 0.000 2.341 4 L HA 0.484 4.836 4.340 0.020 0.000 0.278 4 L C -0.820 176.086 176.870 0.060 0.000 1.005 4 L CA -0.340 54.551 54.840 0.085 0.000 0.818 4 L CB 1.903 44.042 42.059 0.134 0.000 1.259 4 L HN 0.746 nan 8.230 nan 0.000 0.418 5 Q N 1.900 121.708 119.800 0.012 0.000 2.320 5 Q HA 0.499 4.851 4.340 0.020 0.000 0.268 5 Q C -1.219 174.775 176.000 -0.011 0.000 1.023 5 Q CA -0.481 55.331 55.803 0.014 0.000 0.744 5 Q CB 1.384 30.130 28.738 0.014 0.000 1.246 5 Q HN 0.515 nan 8.270 nan 0.000 0.462 6 E N 1.106 121.317 120.200 0.019 0.000 2.343 6 E HA 0.647 5.009 4.350 0.020 0.000 0.269 6 E C -0.809 175.818 176.600 0.046 0.000 1.047 6 E CA -0.151 56.284 56.400 0.058 0.000 0.874 6 E CB 1.265 31.038 29.700 0.121 0.000 1.033 6 E HN 0.623 nan 8.360 nan 0.000 0.409 7 S N 0.047 115.780 115.700 0.056 0.000 2.547 7 S HA 0.904 5.386 4.470 0.020 0.000 0.270 7 S C -0.223 174.381 174.600 0.006 0.000 1.150 7 S CA -0.433 57.779 58.200 0.021 0.000 0.850 7 S CB 1.896 65.106 63.200 0.017 0.000 1.118 7 S HN 0.903 nan 8.310 nan 0.000 0.461 8 G N 0.600 109.385 108.800 -0.025 0.000 2.356 8 G HA2 0.480 4.452 3.960 0.020 0.000 0.300 8 G HA3 0.480 4.452 3.960 0.020 0.000 0.300 8 G C -3.528 171.329 174.900 -0.071 0.000 1.331 8 G CA -0.782 44.285 45.100 -0.055 0.000 0.905 8 G HN 0.769 nan 8.290 nan 0.000 0.587 9 P HA 0.366 nan 4.420 nan 0.000 0.268 9 P C 0.982 178.231 177.300 -0.086 0.000 1.204 9 P CA 0.568 63.620 63.100 -0.079 0.000 0.768 9 P CB 1.117 32.770 31.700 -0.078 0.000 0.842 10 G N 1.510 110.263 108.800 -0.078 0.000 2.777 10 G HA2 0.191 4.163 3.960 0.020 0.000 0.211 10 G HA3 0.191 4.163 3.960 0.020 0.000 0.211 10 G C -0.223 174.637 174.900 -0.067 0.000 1.149 10 G CA 0.287 45.341 45.100 -0.078 0.000 0.785 10 G HN 0.445 nan 8.290 nan 0.000 0.536 11 L N 1.123 122.316 121.223 -0.050 0.000 2.470 11 L HA 0.672 5.024 4.340 0.020 0.000 0.268 11 L C -0.744 176.126 176.870 0.001 0.000 0.964 11 L CA -1.337 53.497 54.840 -0.010 0.000 0.839 11 L CB 2.264 44.331 42.059 0.014 0.000 1.276 11 L HN 0.043 nan 8.230 nan 0.000 0.403 12 V N 1.512 121.435 119.914 0.015 0.000 2.789 12 V HA 0.660 4.792 4.120 0.020 0.000 0.311 12 V C -0.492 175.621 176.094 0.032 0.000 1.073 12 V CA -0.906 61.396 62.300 0.003 0.000 0.921 12 V CB 1.858 33.660 31.823 -0.035 0.000 1.009 12 V HN 0.752 nan 8.190 nan 0.000 0.426 13 K N 3.302 123.717 120.400 0.025 0.000 2.185 13 K HA 0.468 4.800 4.320 0.020 0.000 0.271 13 K C -2.594 174.018 176.600 0.020 0.000 1.013 13 K CA -1.573 54.733 56.287 0.032 0.000 0.943 13 K CB 0.901 33.415 32.500 0.023 0.000 0.998 13 K HN 0.513 nan 8.250 nan 0.000 0.468 14 P HA -0.041 nan 4.420 nan 0.000 0.265 14 P C -0.180 177.124 177.300 0.006 0.000 1.187 14 P CA 0.566 63.678 63.100 0.020 0.000 0.766 14 P CB 0.676 32.389 31.700 0.023 0.000 0.820 15 S N -1.541 114.160 115.700 0.001 0.000 2.261 15 S HA -0.157 4.325 4.470 0.020 0.000 0.247 15 S C 0.663 175.253 174.600 -0.017 0.000 1.195 15 S CA 1.050 59.246 58.200 -0.007 0.000 1.464 15 S CB -1.130 62.067 63.200 -0.006 0.000 1.835 15 S HN 0.599 nan 8.310 nan 0.000 0.598 16 Q N 1.387 121.176 119.800 -0.018 0.000 2.407 16 Q HA 0.504 4.856 4.340 0.020 0.000 0.214 16 Q C 0.554 176.528 176.000 -0.044 0.000 1.043 16 Q CA 0.345 56.130 55.803 -0.030 0.000 0.983 16 Q CB 0.648 29.370 28.738 -0.027 0.000 1.211 16 Q HN 0.669 nan 8.270 nan 0.000 0.564 17 S N -0.289 115.375 115.700 -0.060 0.000 2.525 17 S HA 0.587 5.068 4.470 0.020 0.000 0.290 17 S C -0.307 174.228 174.600 -0.109 0.000 1.152 17 S CA -0.896 57.254 58.200 -0.084 0.000 1.072 17 S CB 0.831 63.978 63.200 -0.088 0.000 1.027 17 S HN 0.528 nan 8.310 nan 0.000 0.500 18 L N 2.557 123.693 121.223 -0.144 0.000 2.307 18 L HA 0.671 5.023 4.340 0.020 0.000 0.282 18 L C -0.853 175.874 176.870 -0.240 0.000 1.051 18 L CA -0.077 54.641 54.840 -0.203 0.000 0.804 18 L CB 1.622 43.525 42.059 -0.261 0.000 1.197 18 L HN 0.883 nan 8.230 nan 0.000 0.431 19 S N 5.653 121.207 115.700 -0.242 0.000 2.736 19 S HA 0.652 5.134 4.470 0.020 0.000 0.285 19 S C -1.122 173.340 174.600 -0.230 0.000 1.163 19 S CA -0.517 57.548 58.200 -0.226 0.000 1.025 19 S CB 1.580 64.683 63.200 -0.161 0.000 1.030 19 S HN 0.359 nan 8.310 nan 0.000 0.486 20 L N 2.243 123.293 121.223 -0.288 0.000 2.354 20 L HA 0.723 5.075 4.340 0.020 0.000 0.269 20 L C 0.053 176.926 176.870 0.004 0.000 1.005 20 L CA -0.106 54.593 54.840 -0.235 0.000 0.819 20 L CB 2.151 43.906 42.059 -0.507 0.000 1.311 20 L HN 0.602 nan 8.230 nan 0.000 0.423 21 T N 0.418 115.056 114.554 0.141 0.000 2.829 21 T HA 0.383 4.745 4.350 0.020 0.000 0.280 21 T C -1.095 173.652 174.700 0.079 0.000 0.999 21 T CA -0.349 61.860 62.100 0.183 0.000 0.983 21 T CB 1.385 70.372 68.868 0.198 0.000 0.968 21 T HN 0.616 nan 8.240 nan 0.000 0.446 22 c N 3.826 122.279 118.600 -0.246 0.000 2.301 22 c HA 0.622 5.204 4.570 0.020 0.000 0.323 22 c C 0.384 174.240 174.090 -0.390 0.000 1.265 22 c CA -0.286 55.756 56.329 -0.479 0.000 1.503 22 c CB -0.841 40.937 42.510 -1.220 0.000 2.195 22 c HN 0.923 nan 8.230 nan 0.000 0.477 23 T N 5.700 120.152 114.554 -0.169 0.000 2.743 23 T HA 0.379 4.741 4.350 0.020 0.000 0.293 23 T C -0.064 174.615 174.700 -0.036 0.000 0.945 23 T CA -0.102 61.946 62.100 -0.088 0.000 1.030 23 T CB 0.816 69.662 68.868 -0.036 0.000 0.912 23 T HN 0.570 nan 8.240 nan 0.000 0.483 24 V N 4.592 124.505 119.914 -0.002 0.000 2.439 24 V HA 0.455 4.587 4.120 0.020 0.000 0.282 24 V C 0.489 176.589 176.094 0.009 0.000 1.039 24 V CA -0.476 61.838 62.300 0.023 0.000 0.913 24 V CB 1.615 33.469 31.823 0.051 0.000 0.983 24 V HN 0.910 nan 8.190 nan 0.000 0.460 25 T N 2.976 117.535 114.554 0.009 0.000 2.841 25 T HA 0.633 4.995 4.350 0.020 0.000 0.283 25 T C 0.770 175.479 174.700 0.015 0.000 1.000 25 T CA 0.412 62.518 62.100 0.010 0.000 0.977 25 T CB 1.480 70.356 68.868 0.012 0.000 0.979 25 T HN 1.265 nan 8.240 nan 0.000 0.446 26 G N 1.425 110.238 108.800 0.021 0.000 2.157 26 G HA2 -0.207 3.765 3.960 0.020 0.000 0.239 26 G HA3 -0.207 3.765 3.960 0.020 0.000 0.239 26 G C -0.298 174.669 174.900 0.112 0.000 0.982 26 G CA 0.215 45.339 45.100 0.040 0.000 0.650 26 G HN 0.863 nan 8.290 nan 0.000 0.527 27 Y N -0.696 119.546 120.300 -0.097 0.000 2.457 27 Y HA 0.488 5.054 4.550 0.027 0.000 0.322 27 Y C -0.663 175.169 175.900 -0.113 0.000 1.218 27 Y CA -1.091 56.938 58.100 -0.119 0.000 1.116 27 Y CB 0.819 39.169 38.460 -0.184 0.000 1.335 27 Y HN 0.194 nan 8.280 nan 0.000 0.452 28 L N 6.976 127.890 121.223 -0.516 0.000 2.319 28 L HA 0.305 4.657 4.340 0.020 0.000 0.280 28 L C 1.679 178.394 176.870 -0.258 0.000 1.099 28 L CA -0.266 54.380 54.840 -0.324 0.000 0.828 28 L CB 1.003 42.873 42.059 -0.314 0.000 1.150 28 L HN 0.819 nan 8.230 nan 0.000 0.442 29 I N -0.708 119.815 120.570 -0.078 0.000 3.083 29 I HA -0.129 4.053 4.170 0.020 0.000 0.273 29 I C 1.678 177.803 176.117 0.014 0.000 1.297 29 I CA 1.191 62.485 61.300 -0.011 0.000 1.452 29 I CB -0.429 37.568 38.000 -0.005 0.000 1.078 29 I HN 0.770 nan 8.210 nan 0.000 0.484 30 T N -3.465 111.073 114.554 -0.025 0.000 3.065 30 T HA 0.108 4.470 4.350 0.020 0.000 0.252 30 T C 1.533 176.257 174.700 0.039 0.000 1.099 30 T CA 0.741 62.869 62.100 0.047 0.000 1.063 30 T CB -0.240 68.634 68.868 0.010 0.000 0.948 30 T HN 0.301 nan 8.240 nan 0.000 0.506 31 T N 1.364 115.817 114.554 -0.168 0.000 2.770 31 T HA 0.114 4.476 4.350 0.020 0.000 0.263 31 T C 0.422 174.826 174.700 -0.493 0.000 1.039 31 T CA 1.085 62.992 62.100 -0.322 0.000 1.142 31 T CB -0.149 68.368 68.868 -0.585 0.000 0.868 31 T HN 0.501 nan 8.240 nan 0.000 0.435 32 D N -2.139 117.995 120.400 -0.443 0.000 2.769 32 D HA 0.352 5.004 4.640 0.020 0.000 0.309 32 D C -1.818 174.337 176.300 -0.240 0.000 1.315 32 D CA -0.503 53.021 54.000 -0.793 0.000 0.780 32 D CB 0.491 40.722 40.800 -0.949 0.000 1.312 32 D HN -0.024 nan 8.370 nan 0.000 0.437 33 Y N -2.182 118.193 120.300 0.124 0.000 2.503 33 Y HA 0.127 4.689 4.550 0.019 0.000 0.156 33 Y C 0.267 176.113 175.900 -0.090 0.000 1.697 33 Y CA -0.290 57.903 58.100 0.155 0.000 1.422 33 Y CB -1.576 36.980 38.460 0.160 0.000 2.067 33 Y HN 0.563 nan 8.280 nan 0.000 0.255 34 A N 0.589 123.334 122.820 -0.126 0.000 3.200 34 A HA 0.944 5.275 4.320 0.020 0.000 0.208 34 A C -0.258 177.179 177.584 -0.245 0.000 1.360 34 A CA -0.062 51.645 52.037 -0.550 0.000 0.892 34 A CB 1.441 19.722 19.000 -1.200 0.000 1.600 34 A HN 0.761 nan 8.150 nan 0.000 0.501 35 N N -2.875 115.731 118.700 -0.156 0.000 3.545 35 N HA 0.195 4.946 4.740 0.020 0.000 0.227 35 N C -2.300 173.185 175.510 -0.042 0.000 1.380 35 N CA -0.252 52.850 53.050 0.086 0.000 0.892 35 N CB 0.903 39.494 38.487 0.173 0.000 1.441 35 N HN 0.629 nan 8.380 nan 0.000 0.497 36 W N 1.347 122.752 121.300 0.176 0.000 2.702 36 W HA 0.732 5.408 4.660 0.028 0.000 0.331 36 W C -0.410 176.125 176.519 0.028 0.000 1.049 36 W CA -0.410 57.014 57.345 0.132 0.000 1.230 36 W CB 1.328 30.867 29.460 0.131 0.000 1.408 36 W HN 0.253 nan 8.180 nan 0.000 0.492 37 I N 3.451 124.224 120.570 0.340 0.000 2.722 37 I HA 0.501 4.683 4.170 0.020 0.000 0.295 37 I C -0.424 175.846 176.117 0.254 0.000 1.161 37 I CA -1.316 60.129 61.300 0.242 0.000 1.032 37 I CB 2.174 40.276 38.000 0.171 0.000 1.244 37 I HN 0.405 nan 8.210 nan 0.000 0.421 38 R N 3.992 124.510 120.500 0.029 0.000 2.803 38 R HA 0.702 5.054 4.340 0.020 0.000 0.276 38 R C -1.280 174.879 176.300 -0.235 0.000 0.978 38 R CA -0.939 54.990 56.100 -0.284 0.000 0.939 38 R CB 2.174 31.894 30.300 -0.966 0.000 1.179 38 R HN 0.604 nan 8.270 nan 0.000 0.472 39 Q N 2.330 121.993 119.800 -0.229 0.000 2.327 39 Q HA 0.325 4.677 4.340 0.020 0.000 0.270 39 Q C -1.484 174.389 176.000 -0.212 0.000 1.022 39 Q CA -0.696 55.048 55.803 -0.099 0.000 0.773 39 Q CB 1.181 30.018 28.738 0.165 0.000 1.251 39 Q HN 0.546 nan 8.270 nan 0.000 0.457 40 F N 3.524 123.493 119.950 0.031 0.000 2.403 40 F HA 0.351 4.891 4.527 0.021 0.000 0.320 40 F C -1.627 174.201 175.800 0.047 0.000 1.176 40 F CA -1.896 56.120 58.000 0.026 0.000 1.206 40 F CB 0.093 39.110 39.000 0.029 0.000 1.235 40 F HN 0.475 nan 8.300 nan 0.000 0.565 41 P HA 0.145 nan 4.420 nan 0.000 0.264 41 P C 0.512 177.906 177.300 0.156 0.000 1.193 41 P CA 1.040 64.242 63.100 0.170 0.000 0.763 41 P CB 0.390 32.184 31.700 0.156 0.000 0.810 42 G N 2.924 111.796 108.800 0.120 0.000 2.195 42 G HA2 -0.239 3.733 3.960 0.020 0.000 0.224 42 G HA3 -0.239 3.733 3.960 0.020 0.000 0.224 42 G C 0.596 175.554 174.900 0.098 0.000 0.990 42 G CA 0.110 45.268 45.100 0.097 0.000 0.639 42 G HN 0.493 nan 8.290 nan 0.000 0.514 43 N N -1.687 117.084 118.700 0.118 0.000 2.997 43 N HA -0.126 4.626 4.740 0.020 0.000 0.214 43 N C 0.443 176.026 175.510 0.121 0.000 0.904 43 N CA 1.681 54.791 53.050 0.099 0.000 1.021 43 N CB -0.970 37.554 38.487 0.061 0.000 1.040 43 N HN 0.864 nan 8.380 nan 0.000 0.573 44 K N 2.184 122.693 120.400 0.181 0.000 2.416 44 K HA 0.349 4.681 4.320 0.020 0.000 0.283 44 K C -0.143 176.615 176.600 0.265 0.000 1.037 44 K CA 0.192 56.612 56.287 0.223 0.000 0.995 44 K CB 0.194 32.848 32.500 0.257 0.000 0.938 44 K HN 0.244 nan 8.250 nan 0.000 0.475 45 L N 3.599 124.943 121.223 0.200 0.000 2.322 45 L HA 0.453 4.805 4.340 0.020 0.000 0.279 45 L C -0.031 176.983 176.870 0.240 0.000 1.036 45 L CA -0.424 54.532 54.840 0.193 0.000 0.807 45 L CB 1.488 43.650 42.059 0.173 0.000 1.226 45 L HN 0.708 nan 8.230 nan 0.000 0.433 46 E N 2.302 122.635 120.200 0.223 0.000 2.274 46 E HA 0.120 4.482 4.350 0.020 0.000 0.269 46 E C -1.749 175.013 176.600 0.270 0.000 0.891 46 E CA -0.759 55.799 56.400 0.263 0.000 0.784 46 E CB 1.307 31.192 29.700 0.307 0.000 1.225 46 E HN 0.499 nan 8.360 nan 0.000 0.412 47 W N 7.173 128.563 121.300 0.149 0.000 2.303 47 W HA 0.163 4.834 4.660 0.018 0.000 0.318 47 W C 0.194 176.814 176.519 0.167 0.000 1.362 47 W CA 0.059 57.492 57.345 0.148 0.000 1.234 47 W CB 0.679 30.220 29.460 0.135 0.000 1.248 47 W HN 0.711 nan 8.180 nan 0.000 0.546 48 M N 4.761 124.056 119.600 -0.508 0.000 2.556 48 M HA 0.349 4.841 4.480 0.020 0.000 0.264 48 M C 1.062 176.807 176.300 -0.925 0.000 1.163 48 M CA 1.125 56.139 55.300 -0.478 0.000 1.186 48 M CB -0.002 32.521 32.600 -0.128 0.000 1.321 48 M HN 0.581 nan 8.290 nan 0.000 0.485 49 G N -0.198 107.819 108.800 -1.306 0.000 2.324 49 G HA2 0.341 4.313 3.960 0.020 0.000 0.293 49 G HA3 0.341 4.313 3.960 0.020 0.000 0.293 49 G C -2.235 172.644 174.900 -0.035 0.000 1.297 49 G CA -0.868 43.686 45.100 -0.910 0.000 0.853 49 G HN 0.379 nan 8.290 nan 0.000 0.535 50 Y N -1.678 118.741 120.300 0.199 0.000 2.625 50 Y HA 0.843 5.406 4.550 0.023 0.000 0.338 50 Y C -1.207 174.746 175.900 0.089 0.000 1.123 50 Y CA -1.619 56.593 58.100 0.187 0.000 1.046 50 Y CB 1.985 40.572 38.460 0.210 0.000 1.299 50 Y HN 0.756 nan 8.280 nan 0.000 0.464 51 I N 3.599 124.372 120.570 0.339 0.000 2.436 51 I HA 0.466 4.648 4.170 0.020 0.000 0.289 51 I C -0.196 175.978 176.117 0.094 0.000 1.010 51 I CA -0.571 60.858 61.300 0.215 0.000 1.098 51 I CB 1.662 39.747 38.000 0.141 0.000 1.266 51 I HN 0.959 nan 8.210 nan 0.000 0.434 52 S N 5.501 121.254 115.700 0.088 0.000 2.634 52 S HA 0.088 4.570 4.470 0.020 0.000 0.261 52 S C 1.036 175.583 174.600 -0.089 0.000 1.271 52 S CA -0.034 58.078 58.200 -0.146 0.000 0.985 52 S CB 0.582 63.694 63.200 -0.147 0.000 0.968 52 S HN 0.733 nan 8.310 nan 0.000 0.568 53 Y N -0.060 120.194 120.300 -0.077 0.000 2.333 53 Y HA 0.028 4.592 4.550 0.023 0.000 0.290 53 Y C 2.104 178.008 175.900 0.007 0.000 1.144 53 Y CA 0.996 59.075 58.100 -0.036 0.000 1.228 53 Y CB -1.094 37.347 38.460 -0.031 0.000 0.985 53 Y HN 0.649 nan 8.280 nan 0.000 0.542 54 S N -0.807 114.428 115.700 -0.775 0.000 2.593 54 S HA 0.391 4.873 4.470 0.020 0.000 0.217 54 S C 1.714 176.153 174.600 -0.269 0.000 0.966 54 S CA 0.203 58.098 58.200 -0.509 0.000 0.914 54 S CB -0.348 62.565 63.200 -0.478 0.000 0.776 54 S HN 1.092 nan 8.310 nan 0.000 0.523 55 G N 0.163 108.849 108.800 -0.190 0.000 2.176 55 G HA2 -0.219 3.753 3.960 0.020 0.000 0.232 55 G HA3 -0.219 3.753 3.960 0.020 0.000 0.232 55 G C -0.135 174.636 174.900 -0.215 0.000 0.986 55 G CA -0.211 44.778 45.100 -0.185 0.000 0.643 55 G HN 0.470 nan 8.290 nan 0.000 0.522 56 F N 2.341 122.257 119.950 -0.058 0.000 2.429 56 F HA 0.536 5.074 4.527 0.018 0.000 0.348 56 F C 1.368 177.155 175.800 -0.022 0.000 1.109 56 F CA 0.745 58.729 58.000 -0.026 0.000 1.232 56 F CB 1.227 40.229 39.000 0.005 0.000 1.157 56 F HN 0.176 nan 8.300 nan 0.000 0.564 57 T N -0.890 113.691 114.554 0.046 0.000 2.918 57 T HA 0.655 5.017 4.350 0.020 0.000 0.286 57 T C -0.579 173.820 174.700 -0.501 0.000 1.026 57 T CA -0.914 61.031 62.100 -0.258 0.000 1.031 57 T CB 1.757 70.369 68.868 -0.427 0.000 1.046 57 T HN 0.539 nan 8.240 nan 0.000 0.479 58 S N 1.031 116.231 115.700 -0.833 0.000 2.619 58 S HA 0.637 5.119 4.470 0.020 0.000 0.280 58 S C -1.976 172.306 174.600 -0.531 0.000 1.150 58 S CA -0.724 57.075 58.200 -0.668 0.000 0.978 58 S CB 0.486 63.273 63.200 -0.687 0.000 1.041 58 S HN 0.607 nan 8.310 nan 0.000 0.485 59 Y N 2.293 122.538 120.300 -0.091 0.000 2.485 59 Y HA 0.482 5.043 4.550 0.019 0.000 0.345 59 Y C 0.514 176.372 175.900 -0.069 0.000 0.998 59 Y CA -1.632 56.363 58.100 -0.175 0.000 1.059 59 Y CB 0.851 39.248 38.460 -0.105 0.000 1.234 59 Y HN 0.650 nan 8.280 nan 0.000 0.461 60 N N 3.719 122.399 118.700 -0.033 0.000 2.440 60 N HA 0.038 4.790 4.740 0.020 0.000 0.265 60 N C -1.976 173.617 175.510 0.138 0.000 1.239 60 N CA -1.211 51.922 53.050 0.138 0.000 0.909 60 N CB 1.108 39.636 38.487 0.068 0.000 1.066 60 N HN 0.319 nan 8.380 nan 0.000 0.474 61 P HA -0.089 nan 4.420 nan 0.000 0.220 61 P C 0.896 178.249 177.300 0.089 0.000 1.144 61 P CA 1.130 64.304 63.100 0.122 0.000 0.800 61 P CB 0.298 32.070 31.700 0.119 0.000 0.772 62 S N -1.379 114.375 115.700 0.091 0.000 2.453 62 S HA -0.023 4.459 4.470 0.020 0.000 0.231 62 S C 1.242 175.869 174.600 0.045 0.000 1.005 62 S CA 0.927 59.169 58.200 0.070 0.000 0.949 62 S CB -0.425 62.826 63.200 0.085 0.000 0.774 62 S HN 0.084 nan 8.310 nan 0.000 0.510 63 L N 0.992 122.232 121.223 0.028 0.000 2.766 63 L HA 0.249 4.601 4.340 0.020 0.000 0.242 63 L C 1.821 178.654 176.870 -0.062 0.000 1.136 63 L CA 0.153 54.981 54.840 -0.021 0.000 0.933 63 L CB -0.371 41.657 42.059 -0.051 0.000 1.241 63 L HN 0.166 nan 8.230 nan 0.000 0.522 64 K N 0.445 120.837 120.400 -0.013 0.000 2.052 64 K HA -0.240 4.092 4.320 0.020 0.000 0.215 64 K C 1.631 178.199 176.600 -0.054 0.000 1.053 64 K CA 2.150 58.435 56.287 -0.005 0.000 0.934 64 K CB -0.924 31.619 32.500 0.072 0.000 0.717 64 K HN 0.345 nan 8.250 nan 0.000 0.450 65 S N -0.342 115.339 115.700 -0.031 0.000 2.754 65 S HA -0.004 4.478 4.470 0.020 0.000 0.223 65 S C 1.527 176.092 174.600 -0.059 0.000 0.951 65 S CA 0.328 58.508 58.200 -0.033 0.000 0.954 65 S CB 0.379 63.573 63.200 -0.010 0.000 0.780 65 S HN 0.578 nan 8.310 nan 0.000 0.509 66 Q N -0.138 119.604 119.800 -0.097 0.000 2.279 66 Q HA 0.438 4.789 4.340 0.020 0.000 0.261 66 Q C 0.082 175.981 176.000 -0.168 0.000 0.796 66 Q CA -0.153 55.588 55.803 -0.104 0.000 0.971 66 Q CB 0.633 29.328 28.738 -0.071 0.000 1.179 66 Q HN 0.675 nan 8.270 nan 0.000 0.505 67 I N 0.975 121.384 120.570 -0.269 0.000 2.525 67 I HA 0.450 4.632 4.170 0.020 0.000 0.301 67 I C -1.254 174.525 176.117 -0.564 0.000 0.992 67 I CA -0.452 60.608 61.300 -0.400 0.000 1.162 67 I CB 2.082 39.802 38.000 -0.468 0.000 1.332 67 I HN 0.020 nan 8.210 nan 0.000 0.458 68 S N 7.388 122.841 115.700 -0.411 0.000 2.572 68 S HA 0.594 5.076 4.470 0.020 0.000 0.274 68 S C -1.112 173.464 174.600 -0.039 0.000 1.150 68 S CA -0.658 57.395 58.200 -0.246 0.000 0.944 68 S CB 1.056 64.198 63.200 -0.096 0.000 1.071 68 S HN 0.493 nan 8.310 nan 0.000 0.479 69 I N 4.568 125.278 120.570 0.234 0.000 2.378 69 I HA 0.472 4.654 4.170 0.020 0.000 0.291 69 I C 0.439 176.758 176.117 0.337 0.000 0.992 69 I CA -0.429 61.078 61.300 0.346 0.000 1.154 69 I CB 2.116 40.421 38.000 0.508 0.000 1.315 69 I HN 0.814 nan 8.210 nan 0.000 0.448 70 T N 3.332 118.111 114.554 0.374 0.000 2.742 70 T HA 0.828 5.190 4.350 0.020 0.000 0.282 70 T C -0.554 174.430 174.700 0.474 0.000 1.025 70 T CA -1.006 61.309 62.100 0.358 0.000 1.020 70 T CB 2.353 71.395 68.868 0.291 0.000 1.317 70 T HN 0.779 nan 8.240 nan 0.000 0.538 71 R N -0.600 120.156 120.500 0.427 0.000 2.734 71 R HA 0.686 5.038 4.340 0.020 0.000 0.271 71 R C -2.182 174.359 176.300 0.403 0.000 1.021 71 R CA -0.898 55.406 56.100 0.340 0.000 0.893 71 R CB 1.410 31.823 30.300 0.188 0.000 1.244 71 R HN 0.602 nan 8.270 nan 0.000 0.464 72 D N 1.416 122.011 120.400 0.326 0.000 2.389 72 D HA 0.099 4.751 4.640 0.020 0.000 0.256 72 D C 0.507 176.886 176.300 0.131 0.000 1.239 72 D CA -0.364 53.800 54.000 0.274 0.000 0.925 72 D CB 1.931 42.977 40.800 0.409 0.000 1.145 72 D HN 0.691 nan 8.370 nan 0.000 0.542 73 T N -0.342 114.267 114.554 0.091 0.000 3.007 73 T HA -0.141 4.221 4.350 0.020 0.000 0.270 73 T C 1.677 176.399 174.700 0.036 0.000 1.107 73 T CA 1.331 63.460 62.100 0.049 0.000 1.118 73 T CB -0.057 68.830 68.868 0.032 0.000 0.889 73 T HN 0.232 nan 8.240 nan 0.000 0.506 74 S N 1.322 117.052 115.700 0.049 0.000 2.446 74 S HA 0.127 4.609 4.470 0.020 0.000 0.225 74 S C 1.796 176.419 174.600 0.038 0.000 1.016 74 S CA -0.007 58.215 58.200 0.036 0.000 0.943 74 S CB -0.259 62.963 63.200 0.037 0.000 0.786 74 S HN 0.555 nan 8.310 nan 0.000 0.508 75 K N 0.806 121.241 120.400 0.059 0.000 2.358 75 K HA 0.241 4.573 4.320 0.020 0.000 0.197 75 K C -0.076 176.542 176.600 0.029 0.000 1.025 75 K CA 0.018 56.337 56.287 0.053 0.000 1.104 75 K CB -0.061 32.495 32.500 0.093 0.000 0.855 75 K HN 0.304 nan 8.250 nan 0.000 0.531 76 N N 2.750 121.464 118.700 0.023 0.000 2.725 76 N HA -0.196 4.556 4.740 0.020 0.000 0.251 76 N C -1.391 174.119 175.510 -0.001 0.000 1.031 76 N CA 0.828 53.885 53.050 0.010 0.000 0.720 76 N CB -0.761 37.725 38.487 -0.002 0.000 0.930 76 N HN 0.334 nan 8.380 nan 0.000 0.543 77 Q N -0.050 119.722 119.800 -0.047 0.000 2.394 77 Q HA 0.643 4.995 4.340 0.020 0.000 0.273 77 Q C -0.580 175.200 176.000 -0.367 0.000 1.089 77 Q CA -0.967 54.694 55.803 -0.237 0.000 0.812 77 Q CB 1.470 30.000 28.738 -0.346 0.000 1.353 77 Q HN 0.321 nan 8.270 nan 0.000 0.438 78 F N -0.959 118.643 119.950 -0.580 0.000 2.593 78 F HA 0.826 5.363 4.527 0.016 0.000 0.320 78 F C -1.448 174.086 175.800 -0.443 0.000 1.060 78 F CA -1.287 56.408 58.000 -0.507 0.000 0.940 78 F CB 1.006 39.949 39.000 -0.095 0.000 1.268 78 F HN 0.346 nan 8.300 nan 0.000 0.475 79 F N 1.782 121.969 119.950 0.395 0.000 2.577 79 F HA 0.716 5.257 4.527 0.024 0.000 0.318 79 F C -0.977 174.899 175.800 0.127 0.000 1.065 79 F CA -1.188 56.939 58.000 0.211 0.000 0.929 79 F CB 2.082 41.123 39.000 0.068 0.000 1.237 79 F HN 0.604 nan 8.300 nan 0.000 0.468 80 L N 2.065 123.160 121.223 -0.213 0.000 2.365 80 L HA 0.581 4.933 4.340 0.020 0.000 0.273 80 L C -1.175 175.457 176.870 -0.395 0.000 1.000 80 L CA -0.175 54.279 54.840 -0.642 0.000 0.819 80 L CB 1.795 42.814 42.059 -1.733 0.000 1.284 80 L HN 0.636 nan 8.230 nan 0.000 0.418 81 Q N 3.856 123.481 119.800 -0.292 0.000 2.359 81 Q HA 0.852 5.203 4.340 0.020 0.000 0.274 81 Q C -1.730 174.132 176.000 -0.230 0.000 1.074 81 Q CA -0.725 54.936 55.803 -0.238 0.000 0.810 81 Q CB 3.094 31.736 28.738 -0.159 0.000 1.342 81 Q HN 0.702 nan 8.270 nan 0.000 0.427 82 V N -1.936 117.967 119.914 -0.018 0.000 3.265 82 V HA 0.716 4.848 4.120 0.020 0.000 0.275 82 V C -0.853 175.253 176.094 0.021 0.000 1.684 82 V CA -0.819 61.483 62.300 0.004 0.000 1.032 82 V CB 1.305 33.127 31.823 -0.001 0.000 1.250 82 V HN 0.908 nan 8.190 nan 0.000 0.468 83 T N -2.538 112.042 114.554 0.043 0.000 2.858 83 T HA 0.584 4.946 4.350 0.020 0.000 0.285 83 T C 1.164 175.907 174.700 0.072 0.000 1.052 83 T CA 0.152 62.281 62.100 0.047 0.000 1.009 83 T CB 1.373 70.266 68.868 0.040 0.000 1.241 83 T HN 2.106 nan 8.240 nan 0.000 0.542 84 T N -1.593 113.003 114.554 0.070 0.000 2.977 84 T HA -0.064 4.297 4.350 0.020 0.000 0.271 84 T C 1.258 176.028 174.700 0.116 0.000 1.105 84 T CA 0.933 63.087 62.100 0.091 0.000 1.116 84 T CB -0.502 68.412 68.868 0.077 0.000 0.878 84 T HN 0.617 nan 8.240 nan 0.000 0.509 85 E N 1.278 121.541 120.200 0.105 0.000 2.482 85 E HA -0.027 4.335 4.350 0.020 0.000 0.196 85 E C 1.037 177.787 176.600 0.249 0.000 1.047 85 E CA 0.397 56.871 56.400 0.124 0.000 0.869 85 E CB -0.123 29.608 29.700 0.052 0.000 0.836 85 E HN 0.653 nan 8.360 nan 0.000 0.520 86 D N 0.466 121.003 120.400 0.228 0.000 2.340 86 D HA -0.012 4.640 4.640 0.020 0.000 0.220 86 D C 0.007 176.485 176.300 0.296 0.000 1.039 86 D CA 0.261 54.432 54.000 0.286 0.000 0.866 86 D CB 0.255 41.174 40.800 0.199 0.000 0.913 86 D HN -0.054 nan 8.370 nan 0.000 0.523 87 T N 1.577 116.282 114.554 0.251 0.000 2.829 87 T HA 0.398 4.760 4.350 0.020 0.000 0.293 87 T C 0.238 175.055 174.700 0.196 0.000 0.970 87 T CA 0.092 62.324 62.100 0.220 0.000 1.168 87 T CB 0.796 69.777 68.868 0.189 0.000 0.911 87 T HN 0.147 nan 8.240 nan 0.000 0.535 88 A N 3.349 126.242 122.820 0.121 0.000 2.515 88 A HA 0.638 4.970 4.320 0.020 0.000 0.292 88 A C -0.445 177.092 177.584 -0.078 0.000 1.065 88 A CA -1.013 50.957 52.037 -0.111 0.000 0.641 88 A CB 0.821 19.454 19.000 -0.613 0.000 1.306 88 A HN 0.523 nan 8.150 nan 0.000 0.441 89 T N 1.481 115.932 114.554 -0.171 0.000 2.744 89 T HA 0.557 4.919 4.350 0.020 0.000 0.291 89 T C -1.227 173.302 174.700 -0.285 0.000 0.957 89 T CA 0.540 62.550 62.100 -0.150 0.000 1.002 89 T CB -0.186 68.597 68.868 -0.142 0.000 0.919 89 T HN 0.321 nan 8.240 nan 0.000 0.468 90 Y N 2.398 122.588 120.300 -0.183 0.000 2.320 90 Y HA 0.461 5.022 4.550 0.019 0.000 0.334 90 Y C -0.274 175.606 175.900 -0.032 0.000 1.055 90 Y CA -0.909 57.182 58.100 -0.015 0.000 1.143 90 Y CB 0.816 39.296 38.460 0.034 0.000 1.193 90 Y HN 0.580 nan 8.280 nan 0.000 0.477 91 Y N 1.945 122.475 120.300 0.384 0.000 2.393 91 Y HA 0.488 5.050 4.550 0.019 0.000 0.341 91 Y C 0.135 176.109 175.900 0.123 0.000 0.988 91 Y CA -1.305 56.966 58.100 0.285 0.000 1.078 91 Y CB 1.259 39.927 38.460 0.347 0.000 1.203 91 Y HN 0.721 nan 8.280 nan 0.000 0.453 92 c N 1.095 119.681 118.600 -0.022 0.000 2.398 92 c HA 1.013 5.595 4.570 0.020 0.000 0.364 92 c C 0.128 174.134 174.090 -0.139 0.000 1.219 92 c CA -0.534 55.533 56.329 -0.436 0.000 2.312 92 c CB 0.158 42.131 42.510 -0.894 0.000 2.428 92 c HN 1.031 nan 8.230 nan 0.000 0.564 93 A N 1.531 124.253 122.820 -0.163 0.000 2.599 93 A HA 0.936 5.268 4.320 0.020 0.000 0.290 93 A C -1.082 176.472 177.584 -0.050 0.000 1.101 93 A CA -0.557 51.351 52.037 -0.216 0.000 0.674 93 A CB 1.045 19.585 19.000 -0.766 0.000 1.277 93 A HN 1.995 nan 8.150 nan 0.000 0.419 94 F N -1.090 118.736 119.950 -0.207 0.000 2.613 94 F HA 0.941 5.469 4.527 0.000 0.000 0.310 94 F C 0.052 175.734 175.800 -0.197 0.000 1.085 94 F CA -0.098 57.781 58.000 -0.202 0.000 0.945 94 F CB 1.514 40.407 39.000 -0.178 0.000 1.298 94 F HN 1.263 nan 8.300 nan 0.000 0.455 95 G N 1.069 109.771 108.800 -0.164 0.000 2.682 95 G HA2 0.367 4.339 3.960 0.020 0.000 0.303 95 G HA3 0.367 4.339 3.960 0.020 0.000 0.303 95 G C -2.213 172.686 174.900 -0.002 0.000 1.341 95 G CA -1.063 43.894 45.100 -0.237 0.000 0.784 95 G HN 0.773 nan 8.290 nan 0.000 0.497 96 N N -0.565 118.169 118.700 0.057 0.000 2.723 96 N HA 0.297 5.049 4.740 0.020 0.000 0.290 96 N C -0.579 175.007 175.510 0.126 0.000 1.882 96 N CA -0.537 52.697 53.050 0.306 0.000 0.851 96 N CB 0.258 38.934 38.487 0.314 0.000 1.234 96 N HN 0.350 nan 8.380 nan 0.000 0.491 97 Y N -0.218 120.035 120.300 -0.077 0.000 2.458 97 Y HA 0.354 4.914 4.550 0.017 0.000 0.254 97 Y C 0.575 176.365 175.900 -0.185 0.000 1.120 97 Y CA -0.401 57.602 58.100 -0.163 0.000 1.282 97 Y CB 0.122 38.387 38.460 -0.324 0.000 1.109 97 Y HN 0.217 nan 8.280 nan 0.000 0.526 98 L N 3.309 124.525 121.223 -0.011 0.000 2.513 98 L HA 0.097 4.449 4.340 0.020 0.000 0.272 98 L C -1.988 174.804 176.870 -0.130 0.000 1.187 98 L CA -1.627 53.160 54.840 -0.088 0.000 0.895 98 L CB 0.024 42.026 42.059 -0.094 0.000 1.147 98 L HN -0.158 nan 8.230 nan 0.000 0.483 99 P HA -0.103 nan 4.420 nan 0.000 0.261 99 P C -0.221 176.933 177.300 -0.243 0.000 1.165 99 P CA 0.504 63.444 63.100 -0.267 0.000 0.759 99 P CB 0.844 32.338 31.700 -0.343 0.000 0.772 100 A N 2.732 125.321 122.820 -0.384 0.000 2.242 100 A HA 0.232 4.564 4.320 0.020 0.000 0.205 100 A C -0.420 176.766 177.584 -0.663 0.000 1.353 100 A CA 0.511 52.282 52.037 -0.444 0.000 1.005 100 A CB 0.237 18.961 19.000 -0.460 0.000 1.127 100 A HN 0.489 nan 8.150 nan 0.000 0.498 101 Y N -1.564 118.457 120.300 -0.466 0.000 2.421 101 Y HA 0.528 5.088 4.550 0.016 0.000 0.339 101 Y C -1.049 174.799 175.900 -0.087 0.000 0.996 101 Y CA -1.010 56.952 58.100 -0.229 0.000 1.046 101 Y CB 1.257 39.446 38.460 -0.452 0.000 1.226 101 Y HN 0.294 nan 8.280 nan 0.000 0.445 102 W N 1.302 122.618 121.300 0.026 0.000 2.639 102 W HA 0.718 5.384 4.660 0.009 0.000 0.347 102 W C 0.558 177.158 176.519 0.135 0.000 1.067 102 W CA -0.996 56.379 57.345 0.050 0.000 1.218 102 W CB 1.152 30.577 29.460 -0.058 0.000 1.393 102 W HN 0.670 nan 8.180 nan 0.000 0.557 103 G N 0.492 109.524 108.800 0.388 0.000 2.494 103 G HA2 0.196 4.167 3.960 0.020 0.000 0.270 103 G HA3 0.196 4.167 3.960 0.020 0.000 0.270 103 G C 0.082 175.201 174.900 0.365 0.000 1.423 103 G CA -0.168 45.113 45.100 0.303 0.000 1.055 103 G HN 0.429 nan 8.290 nan 0.000 0.536 104 Q N -0.761 119.189 119.800 0.249 0.000 2.408 104 Q HA 0.336 4.688 4.340 0.020 0.000 0.205 104 Q C 1.089 177.192 176.000 0.171 0.000 0.919 104 Q CA 0.751 56.681 55.803 0.212 0.000 0.932 104 Q CB 0.254 29.062 28.738 0.116 0.000 1.058 104 Q HN 1.191 nan 8.270 nan 0.000 0.517 105 G N -0.043 108.795 108.800 0.064 0.000 2.764 105 G HA2 -0.149 3.823 3.960 0.020 0.000 0.686 105 G HA3 -0.149 3.823 3.960 0.020 0.000 0.686 105 G C -0.513 174.269 174.900 -0.196 0.000 1.258 105 G CA -0.037 44.805 45.100 -0.431 0.000 0.846 105 G HN 0.151 nan 8.290 nan 0.000 0.596 106 T N 1.205 115.661 114.554 -0.163 0.000 2.921 106 T HA 0.545 4.907 4.350 0.020 0.000 0.297 106 T C -0.242 174.447 174.700 -0.018 0.000 1.013 106 T CA -0.433 61.635 62.100 -0.054 0.000 0.990 106 T CB 1.172 70.040 68.868 0.000 0.000 1.023 106 T HN 1.612 nan 8.240 nan 0.000 0.447 107 L N 6.464 127.673 121.223 -0.024 0.000 2.360 107 L HA 0.670 5.022 4.340 0.020 0.000 0.276 107 L C -0.950 175.936 176.870 0.027 0.000 1.121 107 L CA 0.189 55.035 54.840 0.009 0.000 0.845 107 L CB 0.721 42.768 42.059 -0.020 0.000 1.143 107 L HN 0.465 nan 8.230 nan 0.000 0.452 108 V N 4.521 124.495 119.914 0.100 0.000 2.444 108 V HA 0.436 4.568 4.120 0.020 0.000 0.294 108 V C 0.029 176.173 176.094 0.083 0.000 1.022 108 V CA -0.537 61.792 62.300 0.048 0.000 0.850 108 V CB 1.635 33.435 31.823 -0.039 0.000 0.992 108 V HN 0.852 nan 8.190 nan 0.000 0.426 109 T N 4.581 119.157 114.554 0.036 0.000 2.767 109 T HA 0.481 4.843 4.350 0.020 0.000 0.284 109 T C -0.175 174.577 174.700 0.087 0.000 0.973 109 T CA -0.310 61.832 62.100 0.069 0.000 0.996 109 T CB 1.434 70.313 68.868 0.017 0.000 0.927 109 T HN 0.345 nan 8.240 nan 0.000 0.456 110 V N 3.649 123.633 119.914 0.118 0.000 2.333 110 V HA 0.708 4.840 4.120 0.020 0.000 0.274 110 V C 0.185 176.362 176.094 0.139 0.000 1.028 110 V CA -0.305 62.059 62.300 0.107 0.000 0.851 110 V CB 0.861 32.740 31.823 0.092 0.000 1.000 110 V HN 0.941 nan 8.190 nan 0.000 0.456 111 S N 3.454 119.248 115.700 0.157 0.000 2.567 111 S HA 0.703 5.185 4.470 0.020 0.000 0.270 111 S C 0.439 175.116 174.600 0.128 0.000 1.152 111 S CA 0.293 58.598 58.200 0.176 0.000 0.835 111 S CB 2.005 65.411 63.200 0.343 0.000 1.115 111 S HN 0.853 nan 8.310 nan 0.000 0.459 112 A N 1.442 124.295 122.820 0.056 0.000 2.220 112 A HA 0.732 5.063 4.320 0.020 0.000 0.211 112 A C 1.135 178.698 177.584 -0.036 0.000 1.176 112 A CA 0.714 52.761 52.037 0.016 0.000 0.834 112 A CB -0.767 18.229 19.000 -0.007 0.000 0.868 112 A HN 1.397 nan 8.150 nan 0.000 0.488 113 A N 0.396 123.134 122.820 -0.135 0.000 2.448 113 A HA 0.451 4.782 4.320 0.020 0.000 0.239 113 A C -0.008 177.452 177.584 -0.207 0.000 1.080 113 A CA 0.081 51.893 52.037 -0.374 0.000 0.779 113 A CB 0.077 18.468 19.000 -1.014 0.000 1.026 113 A HN 0.291 nan 8.150 nan 0.000 0.499 114 K N 0.875 121.165 120.400 -0.182 0.000 2.130 114 K HA 0.448 4.779 4.320 0.020 0.000 0.268 114 K C -0.054 176.663 176.600 0.195 0.000 0.983 114 K CA -0.057 56.245 56.287 0.025 0.000 0.893 114 K CB 0.988 33.491 32.500 0.005 0.000 1.066 114 K HN 0.596 nan 8.250 nan 0.000 0.450 115 T N 2.539 117.257 114.554 0.274 0.000 2.867 115 T HA 0.143 4.505 4.350 0.020 0.000 0.297 115 T C -0.231 174.634 174.700 0.275 0.000 0.989 115 T CA 0.229 62.534 62.100 0.342 0.000 1.159 115 T CB -0.010 68.987 68.868 0.215 0.000 0.928 115 T HN 0.448 nan 8.240 nan 0.000 0.538 116 T N 2.672 117.436 114.554 0.349 0.000 2.921 116 T HA 0.606 4.968 4.350 0.020 0.000 0.297 116 T C 0.033 174.868 174.700 0.226 0.000 1.013 116 T CA -0.722 61.521 62.100 0.238 0.000 0.990 116 T CB 1.544 70.521 68.868 0.181 0.000 1.023 116 T HN 0.741 nan 8.240 nan 0.000 0.447 117 A N 4.355 127.269 122.820 0.157 0.000 2.407 117 A HA 0.661 4.993 4.320 0.020 0.000 0.248 117 A C -2.461 175.129 177.584 0.011 0.000 1.082 117 A CA -1.156 50.937 52.037 0.092 0.000 0.785 117 A CB -0.346 18.704 19.000 0.083 0.000 1.020 117 A HN 0.502 nan 8.150 nan 0.000 0.489 118 P HA 0.341 nan 4.420 nan 0.000 0.282 118 P C -0.689 176.544 177.300 -0.112 0.000 1.249 118 P CA -0.309 62.743 63.100 -0.080 0.000 0.806 118 P CB 1.274 32.810 31.700 -0.273 0.000 0.984 119 S N 0.843 116.463 115.700 -0.133 0.000 2.525 119 S HA 0.428 4.910 4.470 0.020 0.000 0.278 119 S C -0.134 174.134 174.600 -0.553 0.000 1.234 119 S CA -0.540 57.459 58.200 -0.335 0.000 1.058 119 S CB 0.505 63.513 63.200 -0.320 0.000 0.983 119 S HN 0.160 nan 8.310 nan 0.000 0.495 120 V N 4.189 123.742 119.914 -0.602 0.000 2.409 120 V HA 0.439 4.571 4.120 0.020 0.000 0.291 120 V C -1.460 174.340 176.094 -0.490 0.000 1.020 120 V CA -0.713 61.304 62.300 -0.472 0.000 0.848 120 V CB 0.659 32.326 31.823 -0.259 0.000 0.990 120 V HN 0.800 nan 8.190 nan 0.000 0.430 121 Y N 5.429 125.733 120.300 0.008 0.000 2.376 121 Y HA 0.601 5.163 4.550 0.020 0.000 0.340 121 Y C -2.444 173.476 175.900 0.034 0.000 0.965 121 Y CA -3.374 54.740 58.100 0.024 0.000 1.078 121 Y CB 1.779 40.259 38.460 0.033 0.000 1.193 121 Y HN 0.436 nan 8.280 nan 0.000 0.452 122 P HA 0.279 nan 4.420 nan 0.000 0.280 122 P C -0.905 176.489 177.300 0.157 0.000 1.244 122 P CA -0.230 62.965 63.100 0.158 0.000 0.784 122 P CB 0.955 32.742 31.700 0.145 0.000 0.913 123 L N 2.236 123.549 121.223 0.150 0.000 2.324 123 L HA 0.615 4.967 4.340 0.020 0.000 0.274 123 L C 0.414 177.319 176.870 0.059 0.000 1.012 123 L CA -0.827 54.077 54.840 0.106 0.000 0.859 123 L CB 1.134 43.259 42.059 0.109 0.000 1.224 123 L HN 0.336 nan 8.230 nan 0.000 0.429 124 A N 4.738 127.599 122.820 0.068 0.000 2.310 124 A HA 0.806 5.138 4.320 0.020 0.000 0.299 124 A C -2.336 175.275 177.584 0.044 0.000 1.147 124 A CA -1.366 50.706 52.037 0.057 0.000 0.818 124 A CB 0.238 19.340 19.000 0.171 0.000 1.096 124 A HN 0.410 nan 8.150 nan 0.000 0.495 125 P HA 0.258 nan 4.420 nan 0.000 0.269 125 P C 0.099 177.444 177.300 0.076 0.000 1.209 125 P CA -0.259 62.859 63.100 0.031 0.000 0.776 125 P CB 0.455 32.170 31.700 0.025 0.000 0.876 126 V N 0.607 120.553 119.914 0.053 0.000 2.963 126 V HA -0.022 4.110 4.120 0.020 0.000 0.306 126 V C 1.302 177.435 176.094 0.065 0.000 1.077 126 V CA -0.187 62.145 62.300 0.054 0.000 1.124 126 V CB -0.181 31.663 31.823 0.035 0.000 0.987 126 V HN 0.705 nan 8.190 nan 0.000 0.487 127 C N 3.318 122.654 119.300 0.060 0.000 2.398 127 C HA 0.031 4.503 4.460 0.020 0.000 0.279 127 C C 1.959 176.980 174.990 0.052 0.000 1.250 127 C CA 1.172 60.226 59.018 0.059 0.000 1.786 127 C CB -1.891 25.876 27.740 0.044 0.000 2.018 127 C HN 1.222 nan 8.230 nan 0.000 0.494 133 S N -1.408 114.305 115.700 0.021 0.000 2.496 133 S HA 0.327 4.809 4.470 0.020 0.000 0.224 133 S C 1.139 175.753 174.600 0.023 0.000 0.996 133 S CA 1.238 59.450 58.200 0.021 0.000 0.927 133 S CB -0.237 62.971 63.200 0.014 0.000 0.774 133 S HN 1.812 nan 8.310 nan 0.000 0.524 134 S N -0.182 115.530 115.700 0.020 0.000 2.599 134 S HA 0.807 5.289 4.470 0.020 0.000 0.287 134 S C -1.022 173.587 174.600 0.015 0.000 1.105 134 S CA -0.697 57.511 58.200 0.013 0.000 0.899 134 S CB 1.857 65.053 63.200 -0.005 0.000 1.100 134 S HN 0.513 nan 8.310 nan 0.000 0.482 135 V N 0.845 120.758 119.914 -0.002 0.000 2.841 135 V HA 0.736 4.868 4.120 0.020 0.000 0.310 135 V C -1.116 174.906 176.094 -0.121 0.000 1.090 135 V CA -0.173 62.113 62.300 -0.023 0.000 0.930 135 V CB 2.345 34.202 31.823 0.056 0.000 1.014 135 V HN 1.127 nan 8.190 nan 0.000 0.425 136 T N 7.639 122.111 114.554 -0.136 0.000 2.770 136 T HA 0.627 4.989 4.350 0.020 0.000 0.283 136 T C -0.420 174.130 174.700 -0.249 0.000 0.988 136 T CA -0.179 61.816 62.100 -0.175 0.000 0.957 136 T CB 0.749 69.567 68.868 -0.083 0.000 0.930 136 T HN 0.534 nan 8.240 nan 0.000 0.443 137 L N 1.936 122.941 121.223 -0.363 0.000 2.331 137 L HA 0.960 5.312 4.340 0.020 0.000 0.268 137 L C 0.739 177.506 176.870 -0.172 0.000 1.015 137 L CA -1.071 53.552 54.840 -0.362 0.000 0.807 137 L CB 1.632 43.342 42.059 -0.581 0.000 1.293 137 L HN 0.729 nan 8.230 nan 0.000 0.451 138 G N -0.939 107.890 108.800 0.049 0.000 2.694 138 G HA2 0.561 4.533 3.960 0.020 0.000 0.290 138 G HA3 0.561 4.533 3.960 0.020 0.000 0.290 138 G C -2.202 172.955 174.900 0.428 0.000 1.386 138 G CA -0.374 44.884 45.100 0.264 0.000 0.872 138 G HN 0.655 nan 8.290 nan 0.000 0.475 139 c N 0.571 119.409 118.600 0.397 0.000 2.608 139 c HA 0.775 5.357 4.570 0.020 0.000 0.325 139 c C -1.270 172.919 174.090 0.165 0.000 1.147 139 c CA -0.701 55.744 56.329 0.193 0.000 1.359 139 c CB 0.564 43.028 42.510 -0.076 0.000 1.912 139 c HN 0.856 nan 8.230 nan 0.000 0.466 140 L N 6.747 128.060 121.223 0.149 0.000 2.349 140 L HA 0.815 5.167 4.340 0.020 0.000 0.278 140 L C -0.994 175.946 176.870 0.118 0.000 0.996 140 L CA -0.047 54.899 54.840 0.176 0.000 0.825 140 L CB 1.741 43.945 42.059 0.243 0.000 1.243 140 L HN 0.508 nan 8.230 nan 0.000 0.412 141 V N 5.486 125.461 119.914 0.103 0.000 2.350 141 V HA 0.560 4.691 4.120 0.020 0.000 0.285 141 V C -0.131 176.079 176.094 0.192 0.000 1.014 141 V CA -0.653 61.678 62.300 0.051 0.000 0.831 141 V CB 1.234 33.046 31.823 -0.017 0.000 1.000 141 V HN 0.737 nan 8.190 nan 0.000 0.433 142 K N 2.294 122.790 120.400 0.160 0.000 2.395 142 K HA 0.716 5.048 4.320 0.020 0.000 0.247 142 K C 0.680 177.393 176.600 0.188 0.000 0.973 142 K CA -0.379 56.032 56.287 0.206 0.000 0.828 142 K CB 2.075 34.715 32.500 0.233 0.000 1.272 142 K HN 0.920 nan 8.250 nan 0.000 0.439 143 G N 1.757 110.632 108.800 0.125 0.000 2.272 143 G HA2 -0.262 3.710 3.960 0.020 0.000 0.280 143 G HA3 -0.262 3.710 3.960 0.020 0.000 0.280 143 G C -0.643 174.332 174.900 0.125 0.000 1.067 143 G CA 0.955 46.106 45.100 0.085 0.000 0.902 143 G HN 0.560 nan 8.290 nan 0.000 0.500 144 Y N -2.239 118.096 120.300 0.058 0.000 2.587 144 Y HA 0.890 5.452 4.550 0.020 0.000 0.337 144 Y C -0.521 175.536 175.900 0.262 0.000 1.065 144 Y CA -3.046 55.054 58.100 0.000 0.000 1.126 144 Y CB 1.586 39.852 38.460 -0.324 0.000 1.279 144 Y HN 0.528 nan 8.280 nan 0.000 0.489 145 F N 2.185 122.279 119.950 0.240 0.000 2.669 145 F HA 0.615 5.155 4.527 0.021 0.000 0.315 145 F C -3.153 172.903 175.800 0.427 0.000 1.109 145 F CA -1.892 56.301 58.000 0.321 0.000 1.028 145 F CB 2.107 41.211 39.000 0.174 0.000 1.287 145 F HN 0.426 nan 8.300 nan 0.000 0.452 146 P HA 0.297 nan 4.420 nan 0.000 0.310 146 P C -0.968 176.260 177.300 -0.119 0.000 1.309 146 P CA -0.331 62.279 63.100 -0.817 0.000 0.769 146 P CB 0.904 32.046 31.700 -0.930 0.000 1.327 147 E N 0.260 120.240 120.200 -0.367 0.000 2.409 147 E HA 0.189 4.551 4.350 0.020 0.000 0.257 147 E C -1.846 174.680 176.600 -0.123 0.000 1.150 147 E CA -0.819 55.434 56.400 -0.246 0.000 0.942 147 E CB -0.328 29.095 29.700 -0.462 0.000 0.979 147 E HN 0.411 nan 8.360 nan 0.000 0.447 148 P HA 0.265 nan 4.420 nan 0.000 0.287 148 P C -0.814 176.476 177.300 -0.017 0.000 1.292 148 P CA -0.590 62.477 63.100 -0.056 0.000 0.879 148 P CB 1.267 32.927 31.700 -0.067 0.000 1.214 149 V N -3.151 116.701 119.914 -0.103 0.000 2.769 149 V HA 0.710 4.842 4.120 0.020 0.000 0.312 149 V C -0.246 175.768 176.094 -0.133 0.000 1.058 149 V CA -0.482 61.709 62.300 -0.183 0.000 0.952 149 V CB 1.261 32.785 31.823 -0.498 0.000 1.019 149 V HN 0.479 nan 8.190 nan 0.000 0.445 150 T N 5.029 119.509 114.554 -0.124 0.000 2.788 150 T HA 0.559 4.921 4.350 0.020 0.000 0.296 150 T C -0.553 174.068 174.700 -0.131 0.000 1.009 150 T CA -0.052 61.986 62.100 -0.102 0.000 0.949 150 T CB 0.759 69.580 68.868 -0.079 0.000 0.946 150 T HN 0.787 nan 8.240 nan 0.000 0.453 151 L N 4.886 126.030 121.223 -0.131 0.000 2.313 151 L HA 0.744 5.096 4.340 0.020 0.000 0.283 151 L C 0.025 176.787 176.870 -0.180 0.000 1.013 151 L CA -0.244 54.482 54.840 -0.190 0.000 0.816 151 L CB 1.161 43.106 42.059 -0.189 0.000 1.236 151 L HN 0.756 nan 8.230 nan 0.000 0.419 152 T N -0.550 113.858 114.554 -0.243 0.000 2.901 152 T HA 0.541 4.903 4.350 0.020 0.000 0.293 152 T C -1.297 173.224 174.700 -0.298 0.000 1.084 152 T CA -0.650 61.354 62.100 -0.160 0.000 1.008 152 T CB 1.190 70.019 68.868 -0.064 0.000 1.170 152 T HN 0.514 nan 8.240 nan 0.000 0.509 153 W N 1.179 122.462 121.300 -0.028 0.000 2.417 153 W HA 0.545 5.216 4.660 0.018 0.000 0.315 153 W C 0.031 176.542 176.519 -0.013 0.000 1.045 153 W CA -0.294 57.037 57.345 -0.023 0.000 1.221 153 W CB 0.760 30.200 29.460 -0.033 0.000 1.309 153 W HN 0.805 nan 8.180 nan 0.000 0.453 154 N N 2.186 121.001 118.700 0.191 0.000 2.714 154 N HA -0.242 4.510 4.740 0.020 0.000 0.253 154 N C 0.316 175.866 175.510 0.067 0.000 1.024 154 N CA 1.563 54.684 53.050 0.119 0.000 0.726 154 N CB -1.630 36.937 38.487 0.134 0.000 0.908 154 N HN 0.532 nan 8.380 nan 0.000 0.542 155 S N -2.892 112.824 115.700 0.026 0.000 3.358 155 S HA -0.192 4.290 4.470 0.020 0.000 0.309 155 S C 1.372 175.982 174.600 0.016 0.000 1.247 155 S CA 1.991 60.194 58.200 0.005 0.000 0.961 155 S CB -1.428 61.776 63.200 0.006 0.000 1.074 155 S HN 1.686 nan 8.310 nan 0.000 0.625 156 G N -0.566 108.259 108.800 0.041 0.000 2.201 156 G HA2 -0.280 3.692 3.960 0.020 0.000 0.212 156 G HA3 -0.280 3.692 3.960 0.020 0.000 0.212 156 G C 0.828 175.759 174.900 0.053 0.000 0.994 156 G CA 0.738 45.865 45.100 0.045 0.000 0.644 156 G HN 1.533 nan 8.290 nan 0.000 0.508 157 S N -0.890 114.844 115.700 0.057 0.000 2.481 157 S HA 0.358 4.840 4.470 0.020 0.000 0.231 157 S C 0.931 175.562 174.600 0.051 0.000 0.996 157 S CA 0.991 59.220 58.200 0.047 0.000 0.942 157 S CB 0.274 63.502 63.200 0.045 0.000 0.768 157 S HN 0.857 nan 8.310 nan 0.000 0.520 158 L N 1.812 123.085 121.223 0.082 0.000 2.257 158 L HA 0.603 4.955 4.340 0.020 0.000 0.290 158 L C 0.774 177.676 176.870 0.053 0.000 1.044 158 L CA -0.073 54.805 54.840 0.064 0.000 0.810 158 L CB 1.405 43.523 42.059 0.099 0.000 1.193 158 L HN 0.204 nan 8.230 nan 0.000 0.425 159 S N 1.394 117.094 115.700 -0.001 0.000 3.056 159 S HA 0.258 4.740 4.470 0.020 0.000 0.255 159 S C 0.568 175.127 174.600 -0.068 0.000 1.079 159 S CA 0.074 58.265 58.200 -0.015 0.000 0.810 159 S CB 0.237 63.432 63.200 -0.007 0.000 0.810 159 S HN 0.613 nan 8.310 nan 0.000 0.477 160 S N 1.026 116.680 115.700 -0.077 0.000 2.562 160 S HA 0.471 4.953 4.470 0.020 0.000 0.281 160 S C 1.084 175.585 174.600 -0.164 0.000 1.333 160 S CA 0.498 58.635 58.200 -0.106 0.000 1.052 160 S CB 0.716 63.870 63.200 -0.076 0.000 0.884 160 S HN 1.105 nan 8.310 nan 0.000 0.506 161 G N 1.184 109.856 108.800 -0.213 0.000 2.155 161 G HA2 -0.235 3.737 3.960 0.020 0.000 0.257 161 G HA3 -0.235 3.737 3.960 0.020 0.000 0.257 161 G C 0.059 174.730 174.900 -0.381 0.000 0.983 161 G CA 0.145 45.082 45.100 -0.271 0.000 0.676 161 G HN 0.683 nan 8.290 nan 0.000 0.528 162 V N 1.956 121.642 119.914 -0.380 0.000 2.465 162 V HA 0.547 4.679 4.120 0.020 0.000 0.279 162 V C 0.101 175.919 176.094 -0.459 0.000 1.045 162 V CA -0.689 61.410 62.300 -0.336 0.000 0.938 162 V CB 1.500 33.240 31.823 -0.137 0.000 0.986 162 V HN 0.344 nan 8.190 nan 0.000 0.467 163 H N 2.170 121.138 119.070 -0.170 0.000 2.727 163 H HA 0.412 4.980 4.556 0.020 0.000 0.330 163 H C -0.451 174.566 175.328 -0.519 0.000 0.986 163 H CA -0.397 55.430 56.048 -0.368 0.000 1.251 163 H CB 1.954 31.435 29.762 -0.468 0.000 1.493 163 H HN 0.551 nan 8.280 nan 0.000 0.515 164 T N 5.171 119.552 114.554 -0.289 0.000 2.758 164 T HA 0.325 4.687 4.350 0.020 0.000 0.285 164 T C 0.132 174.670 174.700 -0.271 0.000 0.981 164 T CA -0.519 61.464 62.100 -0.196 0.000 0.965 164 T CB 0.047 68.908 68.868 -0.012 0.000 0.927 164 T HN 0.179 nan 8.240 nan 0.000 0.448 165 F N 3.862 123.884 119.950 0.119 0.000 2.410 165 F HA 0.393 4.933 4.527 0.021 0.000 0.348 165 F C -1.785 174.069 175.800 0.090 0.000 1.106 165 F CA -2.732 55.323 58.000 0.092 0.000 1.163 165 F CB 0.068 39.117 39.000 0.082 0.000 1.129 165 F HN 0.314 nan 8.300 nan 0.000 0.516 166 P HA 0.034 nan 4.420 nan 0.000 0.264 166 P C -0.585 176.831 177.300 0.193 0.000 1.183 166 P CA -0.098 63.103 63.100 0.167 0.000 0.763 166 P CB 0.386 32.171 31.700 0.142 0.000 0.807 167 A N 3.180 126.107 122.820 0.179 0.000 2.483 167 A HA 0.325 4.656 4.320 0.020 0.000 0.238 167 A C -0.108 177.645 177.584 0.283 0.000 1.070 167 A CA 0.083 52.261 52.037 0.236 0.000 0.770 167 A CB 0.039 19.145 19.000 0.177 0.000 1.008 167 A HN 0.389 nan 8.150 nan 0.000 0.497 168 V N 3.104 123.186 119.914 0.280 0.000 2.540 168 V HA 0.364 4.496 4.120 0.020 0.000 0.302 168 V C -0.455 175.679 176.094 0.066 0.000 1.035 168 V CA -0.581 61.829 62.300 0.182 0.000 0.873 168 V CB 1.528 33.410 31.823 0.098 0.000 0.992 168 V HN 0.843 nan 8.190 nan 0.000 0.428 169 L N 4.529 125.687 121.223 -0.108 0.000 2.292 169 L HA 0.591 4.943 4.340 0.020 0.000 0.284 169 L C -0.280 176.459 176.870 -0.219 0.000 1.065 169 L CA 0.626 55.205 54.840 -0.436 0.000 0.806 169 L CB 1.139 42.849 42.059 -0.581 0.000 1.175 169 L HN 0.832 nan 8.230 nan 0.000 0.431 170 Q N 3.197 122.869 119.800 -0.213 0.000 2.263 170 Q HA 0.363 4.715 4.340 0.020 0.000 0.266 170 Q C -0.526 175.393 176.000 -0.135 0.000 1.002 170 Q CA -0.399 55.326 55.803 -0.130 0.000 0.790 170 Q CB 1.546 30.237 28.738 -0.078 0.000 1.272 170 Q HN 0.795 nan 8.270 nan 0.000 0.435 171 S N 4.217 119.846 115.700 -0.119 0.000 3.628 171 S HA -0.175 4.307 4.470 0.020 0.000 0.373 171 S C -0.258 174.248 174.600 -0.156 0.000 0.968 171 S CA 1.139 59.270 58.200 -0.114 0.000 1.215 171 S CB -1.101 62.049 63.200 -0.083 0.000 0.912 171 S HN 1.022 nan 8.310 nan 0.000 0.495 172 D N -1.693 118.582 120.400 -0.208 0.000 3.028 172 D HA -0.194 4.457 4.640 0.020 0.000 0.207 172 D C -0.127 176.009 176.300 -0.272 0.000 1.100 172 D CA 1.614 55.428 54.000 -0.309 0.000 0.995 172 D CB -0.963 39.636 40.800 -0.335 0.000 1.108 172 D HN 0.627 nan 8.370 nan 0.000 0.421 173 L N -0.070 121.028 121.223 -0.209 0.000 2.401 173 L HA 0.462 4.814 4.340 0.020 0.000 0.266 173 L C -0.306 176.404 176.870 -0.266 0.000 0.991 173 L CA -0.974 53.781 54.840 -0.142 0.000 0.818 173 L CB 1.620 43.634 42.059 -0.077 0.000 1.321 173 L HN -0.221 nan 8.230 nan 0.000 0.413 174 Y N 0.367 120.463 120.300 -0.341 0.000 2.352 174 Y HA 0.481 5.043 4.550 0.021 0.000 0.326 174 Y C 0.416 176.104 175.900 -0.354 0.000 1.166 174 Y CA -0.171 57.643 58.100 -0.477 0.000 1.182 174 Y CB 2.095 39.962 38.460 -0.988 0.000 1.216 174 Y HN 0.379 nan 8.280 nan 0.000 0.474 175 T N 4.573 119.170 114.554 0.072 0.000 2.841 175 T HA 0.619 4.981 4.350 0.020 0.000 0.283 175 T C -1.452 173.391 174.700 0.240 0.000 1.000 175 T CA -0.646 61.549 62.100 0.158 0.000 0.977 175 T CB 0.999 69.931 68.868 0.106 0.000 0.979 175 T HN 0.531 nan 8.240 nan 0.000 0.446 176 L N 2.606 124.002 121.223 0.289 0.000 2.393 176 L HA 0.889 5.241 4.340 0.020 0.000 0.260 176 L C -0.842 176.162 176.870 0.223 0.000 1.002 176 L CA -0.363 54.635 54.840 0.263 0.000 0.818 176 L CB 2.069 44.296 42.059 0.280 0.000 1.369 176 L HN 0.803 nan 8.230 nan 0.000 0.412 177 S N 1.458 117.320 115.700 0.271 0.000 2.618 177 S HA 0.848 5.330 4.470 0.020 0.000 0.277 177 S C -1.034 173.837 174.600 0.451 0.000 1.138 177 S CA -0.638 57.744 58.200 0.303 0.000 0.844 177 S CB 1.777 65.121 63.200 0.240 0.000 1.127 177 S HN 0.778 nan 8.310 nan 0.000 0.474 178 S N 0.491 116.452 115.700 0.436 0.000 2.536 178 S HA 0.777 5.258 4.470 0.020 0.000 0.271 178 S C -1.034 173.890 174.600 0.540 0.000 1.134 178 S CA -0.282 58.199 58.200 0.467 0.000 0.897 178 S CB 1.407 64.853 63.200 0.410 0.000 1.094 178 S HN 1.601 nan 8.310 nan 0.000 0.473 179 S N 2.266 118.207 115.700 0.402 0.000 2.566 179 S HA 0.868 5.350 4.470 0.020 0.000 0.298 179 S C -1.023 173.497 174.600 -0.134 0.000 1.083 179 S CA -0.723 57.593 58.200 0.195 0.000 0.978 179 S CB 1.605 64.972 63.200 0.277 0.000 1.073 179 S HN 1.150 nan 8.310 nan 0.000 0.491 180 V N 1.875 121.521 119.914 -0.447 0.000 2.686 180 V HA 0.688 4.820 4.120 0.020 0.000 0.306 180 V C -1.109 174.719 176.094 -0.443 0.000 1.065 180 V CA -0.092 61.821 62.300 -0.645 0.000 0.894 180 V CB 2.146 33.167 31.823 -1.337 0.000 1.004 180 V HN 1.134 nan 8.190 nan 0.000 0.424 181 T N 6.496 120.867 114.554 -0.304 0.000 2.786 181 T HA 0.698 5.060 4.350 0.020 0.000 0.283 181 T C -0.462 174.132 174.700 -0.176 0.000 0.992 181 T CA -0.279 61.700 62.100 -0.202 0.000 0.954 181 T CB 1.278 70.079 68.868 -0.113 0.000 0.934 181 T HN 1.091 nan 8.240 nan 0.000 0.440 182 V N 0.619 120.447 119.914 -0.144 0.000 3.102 182 V HA 0.873 5.005 4.120 0.020 0.000 0.312 182 V C 0.374 176.453 176.094 -0.026 0.000 1.135 182 V CA -1.292 60.958 62.300 -0.084 0.000 1.022 182 V CB 1.373 33.151 31.823 -0.075 0.000 1.056 182 V HN 0.883 nan 8.190 nan 0.000 0.436 183 T N -0.279 114.274 114.554 -0.001 0.000 2.900 183 T HA 0.201 4.562 4.350 0.020 0.000 0.307 183 T C 1.315 176.051 174.700 0.060 0.000 1.065 183 T CA 0.373 62.486 62.100 0.022 0.000 1.105 183 T CB 0.872 69.751 68.868 0.018 0.000 0.979 183 T HN 1.683 nan 8.240 nan 0.000 0.544 184 S N 0.560 116.299 115.700 0.066 0.000 2.481 184 S HA -0.095 4.386 4.470 0.020 0.000 0.231 184 S C 1.935 176.582 174.600 0.079 0.000 0.996 184 S CA 0.530 58.789 58.200 0.099 0.000 0.942 184 S CB -0.861 62.387 63.200 0.079 0.000 0.768 184 S HN 0.944 nan 8.310 nan 0.000 0.520 185 S N 0.387 116.119 115.700 0.053 0.000 2.607 185 S HA 0.049 4.531 4.470 0.020 0.000 0.224 185 S C 1.354 175.983 174.600 0.047 0.000 0.969 185 S CA 0.630 58.852 58.200 0.036 0.000 0.927 185 S CB -0.616 62.598 63.200 0.023 0.000 0.772 185 S HN 0.531 nan 8.310 nan 0.000 0.533 186 T N -0.049 114.554 114.554 0.082 0.000 3.021 186 T HA 0.194 4.556 4.350 0.020 0.000 0.245 186 T C -0.240 174.567 174.700 0.178 0.000 1.028 186 T CA 0.229 62.391 62.100 0.104 0.000 1.139 186 T CB -0.015 68.908 68.868 0.092 0.000 0.884 186 T HN 0.682 nan 8.240 nan 0.000 0.457 187 W N 2.198 123.491 121.300 -0.011 0.000 2.883 187 W HA 0.469 5.141 4.660 0.020 0.000 0.335 187 W C -2.674 173.845 176.519 -0.000 0.000 1.083 187 W CA -2.102 55.241 57.345 -0.003 0.000 1.233 187 W CB 1.742 31.195 29.460 -0.010 0.000 1.412 187 W HN -0.156 nan 8.180 nan 0.000 0.490 188 P HA -0.027 nan 4.420 nan 0.000 0.255 188 P C 1.474 178.523 177.300 -0.419 0.000 1.248 188 P CA 0.989 63.383 63.100 -1.176 0.000 0.807 188 P CB 0.324 31.250 31.700 -1.289 0.000 1.150 189 S N -1.046 114.527 115.700 -0.213 0.000 2.441 189 S HA -0.219 4.263 4.470 0.020 0.000 0.242 189 S C 0.941 175.510 174.600 -0.051 0.000 1.018 189 S CA 0.704 58.842 58.200 -0.105 0.000 0.988 189 S CB -0.778 62.390 63.200 -0.052 0.000 0.778 189 S HN 0.394 nan 8.310 nan 0.000 0.498 190 Q N 1.391 121.186 119.800 -0.009 0.000 2.347 190 Q HA 0.477 4.829 4.340 0.020 0.000 0.271 190 Q C -0.973 175.100 176.000 0.122 0.000 1.064 190 Q CA -0.732 55.102 55.803 0.051 0.000 0.800 190 Q CB 2.032 30.814 28.738 0.073 0.000 1.304 190 Q HN 0.381 nan 8.270 nan 0.000 0.438 191 S N 4.254 120.024 115.700 0.116 0.000 2.531 191 S HA 0.410 4.892 4.470 0.020 0.000 0.279 191 S C -0.017 174.727 174.600 0.241 0.000 1.305 191 S CA -0.384 57.923 58.200 0.180 0.000 1.058 191 S CB 0.220 63.491 63.200 0.120 0.000 0.899 191 S HN 0.565 nan 8.310 nan 0.000 0.493 192 I N 2.999 123.775 120.570 0.343 0.000 2.389 192 I HA 0.335 4.517 4.170 0.020 0.000 0.288 192 I C -0.329 175.973 176.117 0.309 0.000 0.999 192 I CA -0.417 61.063 61.300 0.300 0.000 1.129 192 I CB 2.139 40.271 38.000 0.221 0.000 1.288 192 I HN 0.642 nan 8.210 nan 0.000 0.444 193 T N 4.437 119.156 114.554 0.275 0.000 2.848 193 T HA 0.191 4.553 4.350 0.020 0.000 0.285 193 T C -0.716 174.006 174.700 0.036 0.000 0.995 193 T CA -0.378 61.819 62.100 0.162 0.000 0.970 193 T CB 1.654 70.573 68.868 0.084 0.000 0.976 193 T HN 0.646 nan 8.240 nan 0.000 0.441 194 c N 4.675 123.149 118.600 -0.210 0.000 2.394 194 c HA 0.525 5.107 4.570 0.020 0.000 0.362 194 c C -0.070 173.786 174.090 -0.391 0.000 1.268 194 c CA -0.692 55.225 56.329 -0.687 0.000 1.828 194 c CB -1.798 40.195 42.510 -0.862 0.000 2.442 194 c HN 0.917 nan 8.230 nan 0.000 0.549 195 N N 3.934 122.406 118.700 -0.381 0.000 2.392 195 N HA 0.635 5.387 4.740 0.020 0.000 0.283 195 N C -1.337 174.028 175.510 -0.242 0.000 1.003 195 N CA -0.575 52.335 53.050 -0.234 0.000 0.892 195 N CB 1.832 40.227 38.487 -0.152 0.000 1.193 195 N HN 0.452 nan 8.380 nan 0.000 0.487 196 V N 0.927 120.722 119.914 -0.198 0.000 2.487 196 V HA 0.809 4.941 4.120 0.020 0.000 0.298 196 V C -0.502 175.506 176.094 -0.143 0.000 1.028 196 V CA -0.822 61.362 62.300 -0.194 0.000 0.860 196 V CB 1.440 33.129 31.823 -0.224 0.000 0.991 196 V HN 0.824 nan 8.190 nan 0.000 0.427 197 A N 3.086 125.829 122.820 -0.128 0.000 2.331 197 A HA 0.702 5.034 4.320 0.020 0.000 0.320 197 A C -0.655 176.898 177.584 -0.052 0.000 1.138 197 A CA -0.461 51.526 52.037 -0.083 0.000 0.790 197 A CB 0.714 19.668 19.000 -0.076 0.000 1.206 197 A HN 0.982 nan 8.150 nan 0.000 0.470 198 H N 4.625 123.603 119.070 -0.153 0.000 2.791 198 H HA 0.271 4.838 4.556 0.020 0.000 0.272 198 H C -2.257 173.017 175.328 -0.090 0.000 1.188 198 H CA -1.887 54.070 56.048 -0.152 0.000 1.436 198 H CB 1.567 31.229 29.762 -0.166 0.000 1.467 198 H HN 0.387 nan 8.280 nan 0.000 0.500 199 P HA -0.163 nan 4.420 nan 0.000 0.216 199 P C 1.444 178.571 177.300 -0.288 0.000 1.150 199 P CA 1.710 64.682 63.100 -0.214 0.000 0.843 199 P CB 0.215 31.813 31.700 -0.169 0.000 0.787 200 A N -0.021 122.482 122.820 -0.527 0.000 1.948 200 A HA -0.191 4.141 4.320 0.020 0.000 0.220 200 A C 2.085 179.532 177.584 -0.228 0.000 1.177 200 A CA 2.443 54.235 52.037 -0.409 0.000 0.636 200 A CB -1.344 17.351 19.000 -0.509 0.000 0.815 200 A HN 0.380 nan 8.150 nan 0.000 0.449 201 S N -2.598 112.974 115.700 -0.212 0.000 2.593 201 S HA 0.344 4.826 4.470 0.020 0.000 0.236 201 S C 0.484 175.085 174.600 0.002 0.000 0.991 201 S CA 0.659 58.869 58.200 0.016 0.000 0.963 201 S CB -0.094 63.232 63.200 0.210 0.000 0.865 201 S HN 0.753 nan 8.310 nan 0.000 0.488 202 S N 1.027 116.695 115.700 -0.053 0.000 3.641 202 S HA -0.132 4.350 4.470 0.020 0.000 0.346 202 S C 0.080 174.673 174.600 -0.011 0.000 1.074 202 S CA 0.953 59.131 58.200 -0.036 0.000 1.026 202 S CB -2.256 60.929 63.200 -0.024 0.000 0.908 202 S HN 0.770 nan 8.310 nan 0.000 0.479 203 T N 2.300 116.858 114.554 0.008 0.000 2.795 203 T HA 0.526 4.888 4.350 0.020 0.000 0.282 203 T C 0.028 174.721 174.700 -0.012 0.000 0.980 203 T CA -0.390 61.720 62.100 0.017 0.000 1.012 203 T CB 1.213 70.117 68.868 0.060 0.000 0.936 203 T HN 0.218 nan 8.240 nan 0.000 0.457 204 K N 2.186 122.569 120.400 -0.028 0.000 2.601 204 K HA 0.626 4.958 4.320 0.020 0.000 0.249 204 K C -1.510 175.059 176.600 -0.051 0.000 0.966 204 K CA -0.661 55.598 56.287 -0.046 0.000 0.827 204 K CB 2.465 34.941 32.500 -0.041 0.000 1.178 204 K HN 0.378 nan 8.250 nan 0.000 0.437 205 V N 1.931 121.801 119.914 -0.073 0.000 2.962 205 V HA 0.554 4.686 4.120 0.020 0.000 0.313 205 V C -1.662 174.379 176.094 -0.089 0.000 1.099 205 V CA -0.504 61.752 62.300 -0.074 0.000 0.971 205 V CB 2.191 33.963 31.823 -0.084 0.000 1.028 205 V HN 0.677 nan 8.190 nan 0.000 0.430 206 D N 3.254 123.613 120.400 -0.069 0.000 2.457 206 D HA 0.642 5.294 4.640 0.020 0.000 0.240 206 D C -1.234 175.034 176.300 -0.053 0.000 1.041 206 D CA -0.451 53.507 54.000 -0.069 0.000 0.861 206 D CB 2.124 42.900 40.800 -0.039 0.000 1.394 206 D HN 0.461 nan 8.370 nan 0.000 0.473 207 K N 1.072 121.439 120.400 -0.055 0.000 2.687 207 K HA 0.190 4.522 4.320 0.020 0.000 0.249 207 K C -0.904 175.716 176.600 0.034 0.000 0.994 207 K CA -0.559 55.719 56.287 -0.015 0.000 0.913 207 K CB 1.263 33.742 32.500 -0.036 0.000 1.202 207 K HN 0.182 nan 8.250 nan 0.000 0.460 208 K N 4.634 125.079 120.400 0.074 0.000 2.350 208 K HA 0.223 4.555 4.320 0.020 0.000 0.279 208 K C -0.178 176.530 176.600 0.181 0.000 1.027 208 K CA -0.435 55.932 56.287 0.134 0.000 0.969 208 K CB 0.511 33.085 32.500 0.124 0.000 0.954 208 K HN 0.489 nan 8.250 nan 0.000 0.474 209 I N 5.347 126.073 120.570 0.259 0.000 2.308 209 I HA 0.100 4.281 4.170 0.020 0.000 0.293 209 I C 0.145 176.529 176.117 0.445 0.000 1.078 209 I CA -0.045 61.431 61.300 0.293 0.000 1.292 209 I CB 0.451 38.568 38.000 0.196 0.000 1.423 209 I HN 0.583 nan 8.210 nan 0.000 0.493 210 E N 7.662 128.060 120.200 0.330 0.000 2.197 210 E HA 0.422 4.784 4.350 0.020 0.000 0.281 210 E C -2.276 174.530 176.600 0.343 0.000 0.995 210 E CA -1.870 54.704 56.400 0.289 0.000 0.808 210 E CB 0.974 30.771 29.700 0.161 0.000 1.093 210 E HN 0.291 nan 8.360 nan 0.000 0.394 211 P HA 0.022 nan 4.420 nan 0.000 0.268 211 P C -0.120 177.277 177.300 0.161 0.000 1.208 211 P CA 0.135 63.382 63.100 0.245 0.000 0.777 211 P CB 0.572 32.211 31.700 -0.102 0.000 0.875 212 R N 0.946 121.546 120.500 0.166 0.000 2.615 212 R HA 0.475 4.827 4.340 0.020 0.000 0.270 212 R C 1.029 177.367 176.300 0.064 0.000 1.081 212 R CA -0.461 55.702 56.100 0.104 0.000 1.154 212 R CB 0.206 30.566 30.300 0.099 0.000 1.063 212 R HN 0.559 nan 8.270 nan 0.000 0.519 213 G N 1.712 110.541 108.800 0.047 0.000 2.616 213 G HA2 0.261 4.233 3.960 0.020 0.000 0.268 213 G HA3 0.261 4.233 3.960 0.020 0.000 0.268 213 G C -2.018 172.899 174.900 0.029 0.000 1.213 213 G CA -0.981 44.137 45.100 0.030 0.000 0.926 213 G HN 0.396 nan 8.290 nan 0.000 0.523 214 P HA 0.178 nan 4.420 nan 0.000 0.269 214 P C 0.332 177.643 177.300 0.019 0.000 1.209 214 P CA -0.084 63.028 63.100 0.019 0.000 0.776 214 P CB 0.622 32.329 31.700 0.012 0.000 0.876 215 T N -0.177 114.389 114.554 0.019 0.000 2.899 215 T HA 0.480 4.842 4.350 0.020 0.000 0.284 215 T C 0.968 175.676 174.700 0.013 0.000 1.004 215 T CA -0.821 61.289 62.100 0.017 0.000 1.043 215 T CB 0.476 69.356 68.868 0.019 0.000 1.013 215 T HN 0.202 nan 8.240 nan 0.000 0.518 216 I N 0.000 120.577 120.570 0.012 0.000 2.984 216 I HA 0.000 4.182 4.170 0.020 0.000 0.288 216 I CA 0.000 61.306 61.300 0.009 0.000 1.566 216 I CB 0.000 38.005 38.000 0.008 0.000 1.214 216 I HN 0.000 nan 8.210 nan 0.000 0.494