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 1e46_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSSWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 E N 1.964 122.185 120.200 0.035 0.000 2.284 2 E HA 0.521 4.871 4.350 0.000 0.000 0.255 2 E C 0.510 177.085 176.600 -0.041 0.000 1.052 2 E CA -0.494 55.925 56.400 0.031 0.000 0.904 2 E CB 1.577 31.282 29.700 0.008 0.000 1.217 2 E HN 0.824 nan 8.360 nan 0.000 0.438 3 R N 0.821 121.264 120.500 -0.094 0.000 2.090 3 R HA -0.067 4.273 4.340 0.000 0.000 0.228 3 R C 1.086 177.275 176.300 -0.185 0.000 1.110 3 R CA 1.643 57.563 56.100 -0.299 0.000 0.973 3 R CB -0.189 29.926 30.300 -0.308 0.000 0.869 3 R HN 0.354 nan 8.270 nan 0.000 0.440 4 N N 0.872 119.512 118.700 -0.100 0.000 2.270 4 N HA -0.101 4.639 4.740 0.000 0.000 0.181 4 N C 1.191 176.668 175.510 -0.054 0.000 1.016 4 N CA 1.190 54.198 53.050 -0.070 0.000 0.870 4 N CB -0.050 38.407 38.487 -0.049 0.000 0.979 4 N HN 0.254 nan 8.380 nan 0.000 0.431 5 K N 1.090 121.464 120.400 -0.044 0.000 2.097 5 K HA 0.058 4.378 4.320 0.000 0.000 0.205 5 K C 2.090 178.672 176.600 -0.030 0.000 1.050 5 K CA 0.520 56.792 56.287 -0.026 0.000 0.938 5 K CB -0.714 31.779 32.500 -0.011 0.000 0.718 5 K HN 0.262 nan 8.250 nan 0.000 0.442 6 L N 0.854 122.043 121.223 -0.057 0.000 2.141 6 L HA -0.074 4.266 4.340 0.000 0.000 0.209 6 L C 2.597 179.440 176.870 -0.045 0.000 1.094 6 L CA 0.992 55.801 54.840 -0.052 0.000 0.763 6 L CB -0.734 41.264 42.059 -0.100 0.000 0.908 6 L HN 0.085 nan 8.230 nan 0.000 0.437 7 A N 0.336 123.116 122.820 -0.066 0.000 1.877 7 A HA -0.226 4.094 4.320 0.000 0.000 0.216 7 A C 2.429 180.009 177.584 -0.007 0.000 1.186 7 A CA 1.629 53.643 52.037 -0.038 0.000 0.620 7 A CB -0.485 18.486 19.000 -0.048 0.000 0.822 7 A HN 0.266 nan 8.150 nan 0.000 0.443 8 R N -0.831 119.665 120.500 -0.008 0.000 2.091 8 R HA -0.145 4.195 4.340 0.000 0.000 0.238 8 R C 2.504 178.816 176.300 0.020 0.000 1.136 8 R CA 1.793 57.898 56.100 0.007 0.000 0.959 8 R CB -0.250 30.051 30.300 0.002 0.000 0.856 8 R HN 0.695 nan 8.270 nan 0.000 0.437 9 Q N -0.106 119.703 119.800 0.015 0.000 2.079 9 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 9 Q C 2.101 178.124 176.000 0.038 0.000 0.974 9 Q CA 1.309 57.127 55.803 0.026 0.000 0.840 9 Q CB 0.040 28.791 28.738 0.023 0.000 0.898 9 Q HN 0.412 nan 8.270 nan 0.000 0.430 10 I N 0.300 120.892 120.570 0.036 0.000 2.179 10 I HA -0.315 3.855 4.170 0.000 0.000 0.242 10 I C 2.113 178.266 176.117 0.060 0.000 1.088 10 I CA 1.132 62.462 61.300 0.051 0.000 1.357 10 I CB -0.204 37.824 38.000 0.047 0.000 1.051 10 I HN 0.217 nan 8.210 nan 0.000 0.409 11 I N 0.701 121.307 120.570 0.060 0.000 2.286 11 I HA -0.305 3.865 4.170 0.000 0.000 0.248 11 I C 1.928 178.095 176.117 0.085 0.000 1.115 11 I CA 1.420 62.769 61.300 0.082 0.000 1.392 11 I CB -0.405 37.641 38.000 0.075 0.000 1.065 11 I HN 0.204 nan 8.210 nan 0.000 0.418 12 D N 0.121 120.558 120.400 0.062 0.000 2.144 12 D HA -0.148 4.493 4.640 0.000 0.000 0.199 12 D C 2.234 178.568 176.300 0.055 0.000 0.984 12 D CA 1.405 55.440 54.000 0.058 0.000 0.834 12 D CB -0.400 40.425 40.800 0.042 0.000 0.955 12 D HN 0.250 nan 8.370 nan 0.000 0.465 13 T N -0.148 114.437 114.554 0.051 0.000 2.788 13 T HA -0.153 4.197 4.350 0.000 0.000 0.268 13 T C 2.200 176.912 174.700 0.021 0.000 1.044 13 T CA 0.910 63.035 62.100 0.041 0.000 1.139 13 T CB -0.514 68.386 68.868 0.053 0.000 0.867 13 T HN 0.256 nan 8.240 nan 0.000 0.454 14 C N 1.021 120.342 119.300 0.036 0.000 2.413 14 C HA -0.019 4.442 4.460 0.000 0.000 0.276 14 C C 2.516 177.470 174.990 -0.060 0.000 1.236 14 C CA 0.403 59.415 59.018 -0.010 0.000 1.735 14 C CB -1.306 26.476 27.740 0.070 0.000 2.031 14 C HN 0.411 nan 8.230 nan 0.000 0.474 15 L N 0.708 121.992 121.223 0.101 0.000 2.217 15 L HA -0.007 4.333 4.340 0.000 0.000 0.211 15 L C 2.397 179.292 176.870 0.042 0.000 1.107 15 L CA 1.519 56.463 54.840 0.174 0.000 0.783 15 L CB -1.127 41.078 42.059 0.242 0.000 0.919 15 L HN 0.277 nan 8.230 nan 0.000 0.442 16 E N -0.141 120.068 120.200 0.016 0.000 2.107 16 E HA -0.215 4.135 4.350 0.000 0.000 0.191 16 E C 2.273 178.840 176.600 -0.054 0.000 0.982 16 E CA 1.207 57.600 56.400 -0.011 0.000 0.809 16 E CB -0.192 29.509 29.700 0.001 0.000 0.756 16 E HN 0.384 nan 8.360 nan 0.000 0.459 17 M N -0.669 118.888 119.600 -0.072 0.000 2.229 17 M HA -0.116 4.364 4.480 0.000 0.000 0.264 17 M C 1.735 177.956 176.300 -0.132 0.000 1.063 17 M CA 1.527 56.768 55.300 -0.097 0.000 1.114 17 M CB -0.037 32.505 32.600 -0.097 0.000 1.387 17 M HN 0.049 nan 8.290 nan 0.000 0.420 18 T N -0.218 114.224 114.554 -0.188 0.000 2.770 18 T HA -0.116 4.234 4.350 0.000 0.000 0.263 18 T C 1.636 176.280 174.700 -0.094 0.000 1.039 18 T CA 1.482 63.447 62.100 -0.223 0.000 1.142 18 T CB -0.196 68.406 68.868 -0.444 0.000 0.868 18 T HN 0.374 nan 8.240 nan 0.000 0.435 19 R N 1.191 121.659 120.500 -0.054 0.000 2.097 19 R HA -0.032 4.309 4.340 0.000 0.000 0.236 19 R C 2.269 178.544 176.300 -0.041 0.000 1.135 19 R CA 1.602 57.689 56.100 -0.022 0.000 0.934 19 R CB -0.847 29.444 30.300 -0.014 0.000 0.846 19 R HN 0.335 nan 8.270 nan 0.000 0.431 20 L N -1.249 119.930 121.223 -0.074 0.000 2.187 20 L HA 0.008 4.348 4.340 0.000 0.000 0.213 20 L C 1.399 178.250 176.870 -0.032 0.000 1.100 20 L CA 1.295 56.079 54.840 -0.094 0.000 0.765 20 L CB -0.503 41.433 42.059 -0.204 0.000 0.904 20 L HN 0.804 nan 8.230 nan 0.000 0.437 21 G N -0.817 107.965 108.800 -0.030 0.000 2.143 21 G HA2 -0.215 3.745 3.960 0.000 0.000 0.175 21 G HA3 -0.215 3.745 3.960 0.000 0.000 0.175 21 G C 0.620 175.518 174.900 -0.004 0.000 1.004 21 G CA 0.001 45.097 45.100 -0.007 0.000 0.671 21 G HN 0.262 nan 8.290 nan 0.000 0.512 22 L N -0.521 120.686 121.223 -0.027 0.000 2.529 22 L HA 0.304 4.644 4.340 0.000 0.000 0.223 22 L C 0.945 177.769 176.870 -0.076 0.000 1.113 22 L CA 0.491 55.315 54.840 -0.027 0.000 0.861 22 L CB 0.177 42.227 42.059 -0.015 0.000 1.012 22 L HN 0.233 nan 8.230 nan 0.000 0.461 23 N N 0.310 118.947 118.700 -0.106 0.000 2.352 23 N HA 0.316 5.056 4.740 0.000 0.000 0.291 23 N C -1.234 174.202 175.510 -0.123 0.000 1.040 23 N CA -0.299 52.664 53.050 -0.145 0.000 0.864 23 N CB 1.503 39.865 38.487 -0.208 0.000 1.440 23 N HN -0.061 nan 8.380 nan 0.000 0.483 24 Q N 0.959 120.707 119.800 -0.087 0.000 2.353 24 Q HA 0.548 4.889 4.340 0.000 0.000 0.268 24 Q C 0.442 176.424 176.000 -0.030 0.000 1.045 24 Q CA -0.491 55.283 55.803 -0.048 0.000 0.811 24 Q CB 1.773 30.498 28.738 -0.022 0.000 1.305 24 Q HN 0.820 nan 8.270 nan 0.000 0.447 25 G N 1.936 110.733 108.800 -0.005 0.000 2.337 25 G HA2 -0.366 3.594 3.960 0.000 0.000 0.290 25 G HA3 -0.366 3.594 3.960 0.000 0.000 0.290 25 G C 0.277 175.190 174.900 0.022 0.000 1.003 25 G CA 0.979 46.090 45.100 0.019 0.000 0.825 25 G HN 0.848 nan 8.290 nan 0.000 0.509 26 T N -2.458 112.094 114.554 -0.003 0.000 2.781 26 T HA 0.005 4.355 4.350 0.000 0.000 0.476 26 T C 1.477 176.166 174.700 -0.019 0.000 0.785 26 T CA 1.678 63.772 62.100 -0.011 0.000 2.497 26 T CB -1.269 67.635 68.868 0.060 0.000 1.663 26 T HN 2.021 nan 8.240 nan 0.000 0.547 27 A N 3.617 126.389 122.820 -0.080 0.000 1.938 27 A HA 0.678 4.999 4.320 0.000 0.000 0.207 27 A C 1.446 178.869 177.584 -0.268 0.000 1.292 27 A CA 0.980 52.921 52.037 -0.160 0.000 0.700 27 A CB -0.150 18.718 19.000 -0.221 0.000 0.947 27 A HN 1.142 nan 8.150 nan 0.000 0.476 28 G N -0.073 108.574 108.800 -0.255 0.000 2.547 28 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 28 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 28 G C -0.570 174.334 174.900 0.007 0.000 1.211 28 G CA -0.166 44.828 45.100 -0.177 0.000 0.950 28 G HN 0.712 nan 8.290 nan 0.000 0.504 29 N N -2.514 116.267 118.700 0.135 0.000 2.571 29 N HA 0.673 5.413 4.740 0.000 0.000 0.273 29 N C -1.591 174.051 175.510 0.220 0.000 1.340 29 N CA -0.847 52.298 53.050 0.159 0.000 0.789 29 N CB 2.679 41.272 38.487 0.177 0.000 1.514 29 N HN 0.432 nan 8.380 nan 0.000 0.499 30 V N -0.020 120.001 119.914 0.180 0.000 2.851 30 V HA 0.780 4.900 4.120 0.000 0.000 0.307 30 V C -1.200 175.001 176.094 0.178 0.000 1.129 30 V CA -0.508 61.919 62.300 0.213 0.000 0.932 30 V CB 1.759 33.658 31.823 0.127 0.000 1.024 30 V HN 1.045 nan 8.190 nan 0.000 0.426 31 S N 3.580 119.451 115.700 0.285 0.000 2.556 31 S HA 0.914 5.384 4.470 0.000 0.000 0.271 31 S C -1.050 173.745 174.600 0.326 0.000 1.135 31 S CA -0.472 57.877 58.200 0.249 0.000 0.858 31 S CB 2.010 65.351 63.200 0.235 0.000 1.114 31 S HN 1.728 nan 8.310 nan 0.000 0.468 32 V N -0.131 119.920 119.914 0.229 0.000 2.823 32 V HA 0.695 4.815 4.120 0.000 0.000 0.312 32 V C -0.038 176.089 176.094 0.054 0.000 1.072 32 V CA -1.193 61.223 62.300 0.193 0.000 0.937 32 V CB 1.663 33.562 31.823 0.126 0.000 1.013 32 V HN 1.174 nan 8.190 nan 0.000 0.430 33 R N 2.446 122.866 120.500 -0.134 0.000 2.522 33 R HA 0.278 4.619 4.340 0.000 0.000 0.284 33 R C -1.687 174.639 176.300 0.042 0.000 1.032 33 R CA 0.015 55.914 56.100 -0.336 0.000 1.049 33 R CB 0.257 30.334 30.300 -0.371 0.000 0.956 33 R HN 0.917 nan 8.270 nan 0.000 0.422 34 Y N 4.340 124.607 120.300 -0.055 0.000 2.362 34 Y HA 0.124 4.674 4.550 0.001 0.000 0.326 34 Y C -0.066 175.921 175.900 0.145 0.000 1.083 34 Y CA -0.354 57.786 58.100 0.066 0.000 1.073 34 Y CB 1.003 39.548 38.460 0.142 0.000 1.211 34 Y HN 1.000 nan 8.280 nan 0.000 0.433 35 Q N 1.457 120.962 119.800 -0.491 0.000 1.555 35 Q HA -0.291 4.049 4.340 0.000 0.000 0.344 35 Q C 0.721 176.668 176.000 -0.087 0.000 0.887 35 Q CA 2.586 58.162 55.803 -0.379 0.000 0.829 35 Q CB -0.945 27.434 28.738 -0.599 0.000 3.625 35 Q HN 0.907 nan 8.270 nan 0.000 0.622 36 D N -0.055 120.370 120.400 0.041 0.000 2.340 36 D HA 0.186 4.826 4.640 0.000 0.000 0.220 36 D C 0.947 177.295 176.300 0.080 0.000 1.039 36 D CA 1.229 55.270 54.000 0.069 0.000 0.866 36 D CB 0.254 41.105 40.800 0.084 0.000 0.913 36 D HN 0.444 nan 8.370 nan 0.000 0.523 37 G N 0.257 109.122 108.800 0.109 0.000 3.495 37 G HA2 0.556 4.516 3.960 0.000 0.000 0.178 37 G HA3 0.556 4.516 3.960 0.000 0.000 0.178 37 G C -0.301 174.547 174.900 -0.088 0.000 1.262 37 G CA 0.015 45.076 45.100 -0.065 0.000 1.096 37 G HN 0.272 nan 8.290 nan 0.000 0.727 38 M N -1.121 118.382 119.600 -0.162 0.000 2.924 38 M HA 0.764 5.244 4.480 0.000 0.000 0.271 38 M C -2.050 174.284 176.300 0.057 0.000 1.280 38 M CA -0.801 54.484 55.300 -0.025 0.000 0.813 38 M CB 2.084 34.675 32.600 -0.014 0.000 1.658 38 M HN 0.254 nan 8.290 nan 0.000 0.467 39 L N 1.737 123.024 121.223 0.106 0.000 2.349 39 L HA 0.716 5.056 4.340 0.000 0.000 0.278 39 L C -1.176 175.712 176.870 0.029 0.000 0.996 39 L CA -0.547 54.339 54.840 0.077 0.000 0.825 39 L CB 2.029 44.098 42.059 0.017 0.000 1.243 39 L HN 0.635 nan 8.230 nan 0.000 0.412 40 I N 1.296 121.858 120.570 -0.013 0.000 3.042 40 I HA 0.410 4.580 4.170 0.000 0.000 0.310 40 I C 0.035 176.132 176.117 -0.033 0.000 1.117 40 I CA -0.447 60.821 61.300 -0.054 0.000 1.003 40 I CB 2.861 40.770 38.000 -0.151 0.000 1.228 40 I HN 0.597 nan 8.210 nan 0.000 0.443 41 T N 3.174 117.710 114.554 -0.031 0.000 2.930 41 T HA 0.342 4.692 4.350 0.000 0.000 0.306 41 T C -2.498 172.193 174.700 -0.015 0.000 1.045 41 T CA -1.066 61.036 62.100 0.002 0.000 1.134 41 T CB 0.634 69.516 68.868 0.024 0.000 0.961 41 T HN 0.319 nan 8.240 nan 0.000 0.545 42 P HA 0.244 nan 4.420 nan 0.000 0.278 42 P C -0.151 177.141 177.300 -0.014 0.000 1.258 42 P CA -0.460 62.629 63.100 -0.018 0.000 0.811 42 P CB 0.905 32.603 31.700 -0.003 0.000 1.063 43 T N -0.341 114.202 114.554 -0.017 0.000 2.910 43 T HA 0.487 4.837 4.350 0.000 0.000 0.293 43 T C 1.001 175.695 174.700 -0.010 0.000 1.015 43 T CA 1.319 63.421 62.100 0.002 0.000 1.094 43 T CB -0.420 68.460 68.868 0.020 0.000 0.968 43 T HN 0.778 nan 8.240 nan 0.000 0.521 44 G N 4.223 113.022 108.800 -0.001 0.000 4.731 44 G HA2 -0.202 3.758 3.960 0.000 0.000 0.266 44 G HA3 -0.202 3.758 3.960 0.000 0.000 0.266 44 G C 0.194 175.076 174.900 -0.031 0.000 1.635 44 G CA -0.224 44.869 45.100 -0.011 0.000 1.229 44 G HN 0.904 nan 8.290 nan 0.000 0.663 45 I N 4.406 124.929 120.570 -0.079 0.000 3.192 45 I HA 0.031 4.201 4.170 0.000 0.000 0.314 45 I C -1.650 174.428 176.117 -0.064 0.000 1.243 45 I CA -0.118 61.105 61.300 -0.130 0.000 1.404 45 I CB -0.589 37.228 38.000 -0.305 0.000 1.374 45 I HN 0.163 nan 8.210 nan 0.000 0.522 46 P HA -0.085 nan 4.420 nan 0.000 0.267 46 P C 0.647 177.960 177.300 0.022 0.000 1.205 46 P CA -0.026 63.083 63.100 0.015 0.000 0.765 46 P CB 0.319 32.018 31.700 -0.002 0.000 0.828 47 Y N 4.558 124.845 120.300 -0.022 0.000 2.136 47 Y HA -0.345 4.205 4.550 0.001 0.000 0.271 47 Y C 1.711 177.611 175.900 -0.001 0.000 1.252 47 Y CA 2.586 60.681 58.100 -0.009 0.000 1.117 47 Y CB -0.833 37.624 38.460 -0.006 0.000 0.932 47 Y HN 0.440 nan 8.280 nan 0.000 0.512 48 E N 0.590 120.346 120.200 -0.741 0.000 2.482 48 E HA -0.107 4.243 4.350 0.000 0.000 0.196 48 E C 1.303 177.734 176.600 -0.283 0.000 1.047 48 E CA 1.125 57.094 56.400 -0.718 0.000 0.869 48 E CB -0.126 29.156 29.700 -0.697 0.000 0.836 48 E HN 0.501 nan 8.360 nan 0.000 0.520 49 K N 0.292 120.592 120.400 -0.167 0.000 2.358 49 K HA 0.333 4.654 4.320 0.000 0.000 0.200 49 K C 0.466 177.065 176.600 -0.003 0.000 1.030 49 K CA -0.151 56.091 56.287 -0.075 0.000 1.097 49 K CB 0.234 32.691 32.500 -0.071 0.000 0.862 49 K HN 0.074 nan 8.250 nan 0.000 0.534 50 L N 1.423 122.655 121.223 0.017 0.000 2.417 50 L HA 0.213 4.553 4.340 0.000 0.000 0.268 50 L C 0.155 177.131 176.870 0.177 0.000 1.158 50 L CA 0.142 55.065 54.840 0.138 0.000 0.819 50 L CB 1.119 43.241 42.059 0.106 0.000 1.112 50 L HN 0.264 nan 8.230 nan 0.000 0.458 51 T N -1.393 113.334 114.554 0.288 0.000 2.838 51 T HA 0.284 4.634 4.350 0.000 0.000 0.292 51 T C 0.493 175.194 174.700 0.003 0.000 1.113 51 T CA -0.857 61.280 62.100 0.061 0.000 1.008 51 T CB 1.523 70.355 68.868 -0.060 0.000 1.259 51 T HN 0.422 nan 8.240 nan 0.000 0.520 52 E N 0.870 121.046 120.200 -0.041 0.000 2.153 52 E HA -0.080 4.270 4.350 0.000 0.000 0.194 52 E C 2.222 178.775 176.600 -0.078 0.000 0.988 52 E CA 1.584 57.957 56.400 -0.045 0.000 0.811 52 E CB -0.442 29.230 29.700 -0.047 0.000 0.746 52 E HN 0.654 nan 8.360 nan 0.000 0.466 53 S N 0.104 115.709 115.700 -0.159 0.000 2.399 53 S HA -0.192 4.278 4.470 0.000 0.000 0.231 53 S C 1.574 176.063 174.600 -0.184 0.000 1.022 53 S CA 1.374 59.456 58.200 -0.197 0.000 0.983 53 S CB -0.536 62.508 63.200 -0.260 0.000 0.803 53 S HN 0.453 nan 8.310 nan 0.000 0.480 54 H N 0.637 119.706 119.070 -0.001 0.000 2.462 54 H HA 0.231 4.787 4.556 0.000 0.000 0.292 54 H C 0.520 175.850 175.328 0.003 0.000 1.049 54 H CA 0.121 56.171 56.048 0.003 0.000 1.334 54 H CB -0.053 29.712 29.762 0.004 0.000 1.404 54 H HN 0.271 nan 8.280 nan 0.000 0.544 55 I N 2.288 122.916 120.570 0.097 0.000 2.815 55 I HA -0.085 4.085 4.170 0.000 0.000 0.291 55 I C 0.283 176.433 176.117 0.054 0.000 1.209 55 I CA 0.393 61.729 61.300 0.059 0.000 1.431 55 I CB 0.479 38.494 38.000 0.024 0.000 1.351 55 I HN -0.052 nan 8.210 nan 0.000 0.585 56 V N 7.027 126.968 119.914 0.044 0.000 2.532 56 V HA 0.293 4.413 4.120 0.000 0.000 0.295 56 V C -0.246 175.906 176.094 0.098 0.000 1.041 56 V CA -0.740 61.594 62.300 0.056 0.000 0.926 56 V CB 1.638 33.457 31.823 -0.008 0.000 0.992 56 V HN 0.517 nan 8.190 nan 0.000 0.457 57 F N 5.224 125.176 119.950 0.003 0.000 2.388 57 F HA 0.687 5.214 4.527 0.000 0.000 0.358 57 F C -0.400 175.406 175.800 0.010 0.000 1.122 57 F CA -0.652 57.364 58.000 0.028 0.000 1.056 57 F CB 0.735 39.783 39.000 0.080 0.000 1.155 57 F HN 0.341 nan 8.300 nan 0.000 0.461 58 I N 6.990 127.164 120.570 -0.660 0.000 2.331 58 I HA 0.148 4.318 4.170 0.000 0.000 0.292 58 I C 0.136 175.620 176.117 -1.055 0.000 0.998 58 I CA -0.596 60.333 61.300 -0.618 0.000 1.267 58 I CB 0.648 38.384 38.000 -0.440 0.000 1.386 58 I HN 0.653 nan 8.210 nan 0.000 0.476 59 D N 4.986 124.946 120.400 -0.734 0.000 2.356 59 D HA 0.020 4.660 4.640 0.000 0.000 0.258 59 D C 1.342 177.531 176.300 -0.185 0.000 1.279 59 D CA -0.272 53.475 54.000 -0.421 0.000 1.016 59 D CB 0.494 41.359 40.800 0.107 0.000 1.107 59 D HN 0.580 nan 8.370 nan 0.000 0.544 60 G N -1.086 107.702 108.800 -0.021 0.000 2.679 60 G HA2 -0.187 3.774 3.960 0.000 0.000 0.212 60 G HA3 -0.187 3.774 3.960 0.000 0.000 0.212 60 G C 1.074 176.003 174.900 0.048 0.000 1.137 60 G CA 0.014 45.128 45.100 0.022 0.000 0.787 60 G HN 0.463 nan 8.290 nan 0.000 0.534 61 N N 0.084 118.805 118.700 0.035 0.000 2.282 61 N HA 0.100 4.840 4.740 0.000 0.000 0.185 61 N C 1.631 177.179 175.510 0.064 0.000 1.099 61 N CA 0.888 53.968 53.050 0.050 0.000 0.878 61 N CB 0.754 39.261 38.487 0.034 0.000 0.993 61 N HN 0.363 nan 8.380 nan 0.000 0.481 62 G N 1.205 110.019 108.800 0.023 0.000 2.144 62 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 62 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 62 G C 0.065 174.870 174.900 -0.158 0.000 0.988 62 G CA -0.259 44.823 45.100 -0.030 0.000 0.659 62 G HN 0.284 nan 8.290 nan 0.000 0.522 63 K N 1.288 121.620 120.400 -0.112 0.000 2.273 63 K HA 0.443 4.763 4.320 0.000 0.000 0.287 63 K C 0.929 177.446 176.600 -0.139 0.000 1.089 63 K CA -0.424 55.794 56.287 -0.114 0.000 0.909 63 K CB -0.035 32.431 32.500 -0.058 0.000 1.123 63 K HN 0.706 nan 8.250 nan 0.000 0.473 64 H N 0.786 119.721 119.070 -0.225 0.000 2.505 64 H HA 0.214 4.771 4.556 0.000 0.000 0.358 64 H C -0.779 174.507 175.328 -0.071 0.000 1.304 64 H CA -0.799 55.125 56.048 -0.207 0.000 1.393 64 H CB 0.581 30.150 29.762 -0.321 0.000 1.591 64 H HN 0.387 nan 8.280 nan 0.000 0.595 65 E N 1.022 121.259 120.200 0.061 0.000 2.265 65 E HA -0.035 4.316 4.350 0.000 0.000 0.272 65 E C -0.027 176.573 176.600 -0.000 0.000 1.067 65 E CA -0.447 55.981 56.400 0.046 0.000 0.900 65 E CB 0.617 30.383 29.700 0.111 0.000 1.017 65 E HN 0.581 nan 8.360 nan 0.000 0.431 66 E N 2.416 122.557 120.200 -0.098 0.000 2.568 66 E HA -0.162 4.188 4.350 0.000 0.000 0.262 66 E C 0.749 177.356 176.600 0.012 0.000 0.961 66 E CA 1.365 57.717 56.400 -0.080 0.000 0.945 66 E CB 0.456 30.117 29.700 -0.066 0.000 0.924 66 E HN 0.812 nan 8.360 nan 0.000 0.467 67 G N 3.885 112.711 108.800 0.044 0.000 2.194 67 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 67 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 67 G C -0.250 174.695 174.900 0.075 0.000 0.987 67 G CA 0.453 45.584 45.100 0.052 0.000 0.635 67 G HN 0.580 nan 8.290 nan 0.000 0.520 68 K N -0.430 120.036 120.400 0.109 0.000 2.477 68 K HA 0.789 5.109 4.320 0.000 0.000 0.255 68 K C -1.114 175.518 176.600 0.053 0.000 0.952 68 K CA -0.991 55.349 56.287 0.089 0.000 0.826 68 K CB 2.518 35.070 32.500 0.088 0.000 1.331 68 K HN 0.072 nan 8.250 nan 0.000 0.437 69 L N 3.375 124.578 121.223 -0.033 0.000 2.316 69 L HA 0.382 4.722 4.340 0.000 0.000 0.280 69 L C -2.136 174.629 176.870 -0.175 0.000 1.006 69 L CA -2.059 52.689 54.840 -0.153 0.000 0.836 69 L CB 1.777 43.790 42.059 -0.076 0.000 1.221 69 L HN 0.435 nan 8.230 nan 0.000 0.418 70 P HA -0.004 nan 4.420 nan 0.000 0.271 70 P C -0.068 177.178 177.300 -0.090 0.000 1.238 70 P CA -0.239 62.713 63.100 -0.247 0.000 0.794 70 P CB 0.749 32.145 31.700 -0.505 0.000 0.959 71 S N 0.006 115.693 115.700 -0.021 0.000 2.598 71 S HA -0.000 4.470 4.470 0.000 0.000 0.256 71 S C 1.517 176.206 174.600 0.147 0.000 1.350 71 S CA 0.476 58.700 58.200 0.039 0.000 0.984 71 S CB -0.375 62.830 63.200 0.009 0.000 0.930 71 S HN 0.568 nan 8.310 nan 0.000 0.577 72 S N 0.459 116.236 115.700 0.128 0.000 2.501 72 S HA 0.061 4.532 4.470 0.000 0.000 0.220 72 S C 1.409 176.010 174.600 0.003 0.000 0.997 72 S CA 0.448 58.746 58.200 0.164 0.000 0.919 72 S CB -0.492 62.829 63.200 0.201 0.000 0.778 72 S HN 0.591 nan 8.310 nan 0.000 0.523 73 S N 1.854 117.489 115.700 -0.108 0.000 2.701 73 S HA 0.121 4.591 4.470 0.000 0.000 0.220 73 S C 1.198 175.407 174.600 -0.652 0.000 0.954 73 S CA -0.002 57.857 58.200 -0.568 0.000 0.936 73 S CB -0.565 62.356 63.200 -0.464 0.000 0.777 73 S HN 0.872 nan 8.310 nan 0.000 0.518 74 W N 1.675 122.773 121.300 -0.337 0.000 2.465 74 W HA 0.015 4.675 4.660 0.000 0.000 0.268 74 W C 1.234 177.660 176.519 -0.155 0.000 1.242 74 W CA 0.159 57.352 57.345 -0.253 0.000 1.248 74 W CB -0.644 28.690 29.460 -0.210 0.000 1.118 74 W HN 0.242 nan 8.180 nan 0.000 0.587 75 R N 0.682 120.431 120.500 -1.251 0.000 2.148 75 R HA -0.141 4.199 4.340 0.000 0.000 0.227 75 R C 1.960 178.055 176.300 -0.342 0.000 1.103 75 R CA 2.005 57.482 56.100 -1.038 0.000 0.983 75 R CB -0.613 29.077 30.300 -1.016 0.000 0.874 75 R HN 0.344 nan 8.270 nan 0.000 0.451 76 F N -2.788 117.026 119.950 -0.227 0.000 2.695 76 F HA 0.278 4.805 4.527 0.000 0.000 0.303 76 F C 1.280 176.973 175.800 -0.178 0.000 1.091 76 F CA -0.374 57.514 58.000 -0.188 0.000 1.300 76 F CB -0.448 38.422 39.000 -0.218 0.000 1.071 76 F HN -0.070 nan 8.300 nan 0.000 0.578 77 H N -0.408 118.638 119.070 -0.041 0.000 2.355 77 H HA 0.024 4.580 4.556 0.000 0.000 0.303 77 H C 1.699 177.001 175.328 -0.044 0.000 1.061 77 H CA 1.788 57.808 56.048 -0.046 0.000 1.368 77 H CB 0.078 29.848 29.762 0.013 0.000 1.412 77 H HN 0.315 nan 8.280 nan 0.000 0.523 78 M N 0.830 120.576 119.600 0.242 0.000 2.296 78 M HA -0.019 4.461 4.480 0.000 0.000 0.265 78 M C 2.248 178.635 176.300 0.146 0.000 1.064 78 M CA 1.001 56.469 55.300 0.280 0.000 1.109 78 M CB -0.199 32.567 32.600 0.276 0.000 1.396 78 M HN 0.214 nan 8.290 nan 0.000 0.430 79 A N -0.762 122.094 122.820 0.060 0.000 1.898 79 A HA 0.186 4.506 4.320 0.000 0.000 0.214 79 A C 2.319 179.895 177.584 -0.013 0.000 1.183 79 A CA 1.452 53.503 52.037 0.023 0.000 0.622 79 A CB -1.230 17.778 19.000 0.013 0.000 0.824 79 A HN 0.520 nan 8.150 nan 0.000 0.444 80 A N -0.780 121.987 122.820 -0.089 0.000 1.865 80 A HA -0.130 4.190 4.320 0.000 0.000 0.217 80 A C 2.072 179.553 177.584 -0.172 0.000 1.191 80 A CA 1.763 53.685 52.037 -0.192 0.000 0.623 80 A CB -0.966 17.829 19.000 -0.341 0.000 0.826 80 A HN 0.577 nan 8.150 nan 0.000 0.444 81 Y N 0.311 120.657 120.300 0.076 0.000 2.293 81 Y HA -0.166 4.385 4.550 0.000 0.000 0.291 81 Y C 2.624 178.557 175.900 0.056 0.000 1.137 81 Y CA 1.580 59.723 58.100 0.072 0.000 1.202 81 Y CB -0.533 37.979 38.460 0.087 0.000 0.990 81 Y HN 0.475 nan 8.280 nan 0.000 0.537 82 Q N -1.448 118.455 119.800 0.172 0.000 2.331 82 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 82 Q C 2.390 178.434 176.000 0.073 0.000 0.944 82 Q CA 0.966 56.838 55.803 0.116 0.000 0.892 82 Q CB -0.081 28.712 28.738 0.093 0.000 0.983 82 Q HN 0.266 nan 8.270 nan 0.000 0.482 83 S N 0.637 116.367 115.700 0.049 0.000 2.371 83 S HA 0.002 4.472 4.470 0.000 0.000 0.224 83 S C 0.415 175.035 174.600 0.034 0.000 1.029 83 S CA 0.585 58.801 58.200 0.025 0.000 0.978 83 S CB 0.221 63.419 63.200 -0.002 0.000 0.833 83 S HN 0.231 nan 8.310 nan 0.000 0.466 84 R N 0.968 121.495 120.500 0.046 0.000 2.412 84 R HA 0.301 4.641 4.340 0.000 0.000 0.304 84 R C -2.432 173.926 176.300 0.097 0.000 1.066 84 R CA -1.949 54.184 56.100 0.055 0.000 0.923 84 R CB 1.341 31.663 30.300 0.037 0.000 1.156 84 R HN 0.183 nan 8.270 nan 0.000 0.513 85 P HA -0.213 nan 4.420 nan 0.000 0.216 85 P C 0.612 177.972 177.300 0.100 0.000 1.150 85 P CA 1.326 64.482 63.100 0.094 0.000 0.837 85 P CB 0.161 31.901 31.700 0.067 0.000 0.786 86 D N -0.113 120.338 120.400 0.085 0.000 2.392 86 D HA -0.018 4.622 4.640 0.000 0.000 0.228 86 D C 0.568 176.933 176.300 0.108 0.000 1.003 86 D CA 0.154 54.203 54.000 0.082 0.000 0.917 86 D CB -0.600 40.237 40.800 0.062 0.000 0.890 86 D HN 0.089 nan 8.370 nan 0.000 0.532 87 A N 0.410 123.319 122.820 0.149 0.000 2.328 87 A HA 0.355 4.675 4.320 0.000 0.000 0.284 87 A C 0.573 178.342 177.584 0.308 0.000 1.160 87 A CA -0.656 51.496 52.037 0.192 0.000 0.818 87 A CB 0.513 19.592 19.000 0.131 0.000 1.087 87 A HN 0.038 nan 8.150 nan 0.000 0.504 88 N N 0.264 119.126 118.700 0.269 0.000 2.181 88 N HA 0.322 5.063 4.740 0.000 0.000 0.207 88 N C -0.364 175.341 175.510 0.326 0.000 1.182 88 N CA 0.859 54.062 53.050 0.253 0.000 0.893 88 N CB 1.110 39.679 38.487 0.138 0.000 1.032 88 N HN 0.801 nan 8.380 nan 0.000 0.513 89 A N 0.352 123.386 122.820 0.356 0.000 2.488 89 A HA 0.630 4.950 4.320 0.000 0.000 0.295 89 A C -1.057 176.660 177.584 0.222 0.000 1.045 89 A CA -0.452 51.769 52.037 0.306 0.000 0.703 89 A CB 1.257 20.373 19.000 0.194 0.000 1.271 89 A HN -0.135 nan 8.150 nan 0.000 0.400 90 V N 1.777 121.832 119.914 0.235 0.000 2.628 90 V HA 0.660 4.780 4.120 0.000 0.000 0.306 90 V C -0.351 175.837 176.094 0.157 0.000 1.045 90 V CA -0.697 61.652 62.300 0.081 0.000 0.905 90 V CB 1.769 33.533 31.823 -0.099 0.000 0.997 90 V HN 0.693 nan 8.190 nan 0.000 0.436 91 V N 3.434 123.398 119.914 0.083 0.000 2.444 91 V HA 0.449 4.569 4.120 0.000 0.000 0.294 91 V C -0.718 175.446 176.094 0.116 0.000 1.022 91 V CA -0.473 61.894 62.300 0.112 0.000 0.850 91 V CB 1.578 33.443 31.823 0.071 0.000 0.992 91 V HN 1.020 nan 8.190 nan 0.000 0.426 92 H N 5.493 124.599 119.070 0.060 0.000 2.573 92 H HA 0.830 5.386 4.556 0.000 0.000 0.351 92 H C -0.381 174.942 175.328 -0.009 0.000 1.163 92 H CA -0.474 55.596 56.048 0.037 0.000 1.205 92 H CB 1.717 31.577 29.762 0.163 0.000 1.605 92 H HN 0.803 nan 8.280 nan 0.000 0.525 93 N N 0.585 118.849 118.700 -0.727 0.000 3.261 93 N HA 0.119 4.859 4.740 0.000 0.000 0.248 93 N C -1.756 173.458 175.510 -0.493 0.000 1.498 93 N CA -0.788 51.867 53.050 -0.659 0.000 0.884 93 N CB 0.722 39.042 38.487 -0.278 0.000 1.428 93 N HN 0.774 nan 8.380 nan 0.000 0.517 94 H N -0.711 118.231 119.070 -0.213 0.000 2.534 94 H HA 0.635 5.191 4.556 0.000 0.000 0.250 94 H C -0.270 175.012 175.328 -0.076 0.000 1.256 94 H CA -0.773 55.217 56.048 -0.095 0.000 1.000 94 H CB 0.557 30.295 29.762 -0.040 0.000 1.801 94 H HN 0.758 nan 8.280 nan 0.000 0.569 95 A N 1.133 123.960 122.820 0.012 0.000 2.565 95 A HA 0.033 4.353 4.320 0.000 0.000 0.237 95 A C 1.804 179.379 177.584 -0.015 0.000 1.053 95 A CA 0.100 52.137 52.037 -0.001 0.000 0.755 95 A CB 0.142 19.148 19.000 0.010 0.000 0.980 95 A HN 0.482 nan 8.150 nan 0.000 0.506 96 V N 1.037 120.904 119.914 -0.078 0.000 2.332 96 V HA -0.302 3.818 4.120 0.000 0.000 0.248 96 V C 1.884 177.830 176.094 -0.245 0.000 1.055 96 V CA 2.544 64.730 62.300 -0.190 0.000 1.038 96 V CB -1.850 29.797 31.823 -0.293 0.000 0.651 96 V HN 0.960 nan 8.190 nan 0.000 0.450 97 H N -0.548 118.511 119.070 -0.018 0.000 2.357 97 H HA -0.056 4.500 4.556 0.000 0.000 0.301 97 H C 2.428 177.747 175.328 -0.016 0.000 1.082 97 H CA 1.973 58.007 56.048 -0.022 0.000 1.342 97 H CB -0.723 29.019 29.762 -0.034 0.000 1.389 97 H HN 0.426 nan 8.280 nan 0.000 0.511 98 C N 0.352 119.700 119.300 0.079 0.000 2.413 98 C HA -0.203 4.257 4.460 0.000 0.000 0.278 98 C C 2.835 177.837 174.990 0.020 0.000 1.224 98 C CA 1.841 60.880 59.018 0.036 0.000 1.732 98 C CB -0.941 26.807 27.740 0.013 0.000 2.050 98 C HN 0.671 nan 8.230 nan 0.000 0.463 99 T N 1.355 115.916 114.554 0.012 0.000 2.699 99 T HA -0.206 4.144 4.350 0.000 0.000 0.268 99 T C 2.010 176.699 174.700 -0.019 0.000 1.036 99 T CA 1.889 63.992 62.100 0.004 0.000 1.147 99 T CB -0.532 68.335 68.868 -0.002 0.000 0.862 99 T HN 0.672 nan 8.240 nan 0.000 0.446 100 A N 0.950 123.753 122.820 -0.027 0.000 1.930 100 A HA 0.014 4.334 4.320 0.000 0.000 0.217 100 A C 2.622 180.197 177.584 -0.016 0.000 1.175 100 A CA 1.217 53.236 52.037 -0.030 0.000 0.627 100 A CB -0.907 18.068 19.000 -0.042 0.000 0.815 100 A HN 0.372 nan 8.150 nan 0.000 0.443 101 V N 0.858 120.781 119.914 0.016 0.000 2.343 101 V HA -0.227 3.893 4.120 0.000 0.000 0.247 101 V C 2.898 178.990 176.094 -0.004 0.000 1.051 101 V CA 2.283 64.607 62.300 0.041 0.000 1.036 101 V CB -1.029 30.855 31.823 0.102 0.000 0.654 101 V HN 0.797 nan 8.190 nan 0.000 0.451 102 S N -0.504 115.182 115.700 -0.023 0.000 2.507 102 S HA -0.042 4.428 4.470 0.000 0.000 0.235 102 S C 1.784 176.293 174.600 -0.152 0.000 0.988 102 S CA 1.244 59.407 58.200 -0.063 0.000 0.944 102 S CB -0.551 62.630 63.200 -0.032 0.000 0.762 102 S HN 0.578 nan 8.310 nan 0.000 0.526 103 I N 0.369 120.846 120.570 -0.155 0.000 2.852 103 I HA 0.122 4.292 4.170 0.000 0.000 0.264 103 I C 1.695 177.689 176.117 -0.205 0.000 1.179 103 I CA 0.521 61.672 61.300 -0.250 0.000 1.480 103 I CB -0.009 37.940 38.000 -0.084 0.000 1.111 103 I HN 0.279 nan 8.210 nan 0.000 0.441 104 L N 0.237 121.395 121.223 -0.108 0.000 2.552 104 L HA 0.029 4.369 4.340 0.000 0.000 0.227 104 L C 0.329 177.151 176.870 -0.079 0.000 1.146 104 L CA 0.097 54.894 54.840 -0.072 0.000 0.858 104 L CB -0.586 41.454 42.059 -0.032 0.000 0.969 104 L HN 0.330 nan 8.230 nan 0.000 0.451 105 N N 1.909 120.540 118.700 -0.115 0.000 2.610 105 N HA -0.196 4.544 4.740 0.000 0.000 0.271 105 N C -0.583 174.906 175.510 -0.035 0.000 1.146 105 N CA 0.624 53.621 53.050 -0.090 0.000 0.711 105 N CB -0.351 38.082 38.487 -0.090 0.000 0.883 105 N HN 0.354 nan 8.380 nan 0.000 0.548 106 R N 0.247 120.740 120.500 -0.011 0.000 2.668 106 R HA 0.474 4.815 4.340 0.000 0.000 0.272 106 R C -0.647 175.651 176.300 -0.003 0.000 1.019 106 R CA -0.761 55.356 56.100 0.029 0.000 0.894 106 R CB 1.509 31.892 30.300 0.139 0.000 1.228 106 R HN 0.220 nan 8.270 nan 0.000 0.460 107 S N 1.988 117.666 115.700 -0.037 0.000 2.616 107 S HA 0.457 4.927 4.470 0.000 0.000 0.277 107 S C 0.357 174.834 174.600 -0.206 0.000 1.234 107 S CA -0.667 57.477 58.200 -0.093 0.000 1.028 107 S CB 0.824 63.968 63.200 -0.093 0.000 0.988 107 S HN 0.341 nan 8.310 nan 0.000 0.522 108 I N 4.250 124.656 120.570 -0.274 0.000 2.371 108 I HA 0.280 4.450 4.170 0.000 0.000 0.290 108 I C -1.839 174.039 176.117 -0.399 0.000 1.028 108 I CA -2.045 58.928 61.300 -0.545 0.000 1.345 108 I CB 0.865 38.657 38.000 -0.347 0.000 1.407 108 I HN 0.391 nan 8.210 nan 0.000 0.501 109 P HA 0.134 nan 4.420 nan 0.000 0.302 109 P C -0.397 176.798 177.300 -0.176 0.000 1.307 109 P CA -0.604 62.352 63.100 -0.240 0.000 0.754 109 P CB 0.649 32.236 31.700 -0.189 0.000 1.298 110 A N 0.581 123.350 122.820 -0.085 0.000 3.004 110 A HA 0.132 4.452 4.320 0.000 0.000 0.252 110 A C 1.433 179.018 177.584 0.001 0.000 1.802 110 A CA -0.277 51.742 52.037 -0.029 0.000 1.424 110 A CB -2.020 16.972 19.000 -0.013 0.000 1.005 110 A HN 0.522 nan 8.150 nan 0.000 0.631 111 I N -3.053 117.519 120.570 0.002 0.000 3.419 111 I HA 0.196 4.366 4.170 0.000 0.000 0.286 111 I C 0.640 176.835 176.117 0.131 0.000 1.268 111 I CA 0.392 61.726 61.300 0.056 0.000 1.414 111 I CB -0.048 37.997 38.000 0.075 0.000 1.074 111 I HN 0.489 nan 8.210 nan 0.000 0.457 112 H N 0.425 119.487 119.070 -0.012 0.000 3.079 112 H HA 0.101 4.657 4.556 0.001 0.000 0.356 112 H C -0.203 175.130 175.328 0.009 0.000 1.221 112 H CA -0.685 55.364 56.048 0.002 0.000 1.185 112 H CB 1.453 31.178 29.762 -0.061 0.000 1.882 112 H HN 0.141 nan 8.280 nan 0.000 0.543 113 Y N 2.560 122.763 120.300 -0.162 0.000 2.365 113 Y HA -0.132 4.419 4.550 0.001 0.000 0.287 113 Y C 1.488 177.505 175.900 0.194 0.000 1.162 113 Y CA 1.113 59.193 58.100 -0.032 0.000 1.260 113 Y CB -0.287 38.095 38.460 -0.131 0.000 0.976 113 Y HN 0.338 nan 8.280 nan 0.000 0.548 114 M N 0.056 119.603 119.600 -0.088 0.000 2.630 114 M HA -0.051 4.429 4.480 0.000 0.000 0.254 114 M C 1.839 178.168 176.300 0.049 0.000 1.092 114 M CA 0.499 55.776 55.300 -0.039 0.000 1.087 114 M CB -0.992 31.513 32.600 -0.157 0.000 1.453 114 M HN 0.513 nan 8.290 nan 0.000 0.509 115 I N 1.244 121.850 120.570 0.060 0.000 2.315 115 I HA -0.239 3.931 4.170 0.000 0.000 0.251 115 I C 2.279 178.446 176.117 0.083 0.000 1.125 115 I CA 1.351 62.670 61.300 0.032 0.000 1.392 115 I CB -0.387 37.626 38.000 0.022 0.000 1.065 115 I HN 0.249 nan 8.210 nan 0.000 0.424 116 A N 0.003 122.935 122.820 0.187 0.000 2.067 116 A HA -0.030 4.290 4.320 0.000 0.000 0.219 116 A C 2.461 180.228 177.584 0.305 0.000 1.158 116 A CA 1.376 53.572 52.037 0.265 0.000 0.661 116 A CB -1.008 18.205 19.000 0.355 0.000 0.801 116 A HN 0.487 nan 8.150 nan 0.000 0.452 117 A N -0.309 122.659 122.820 0.248 0.000 2.019 117 A HA 0.216 4.537 4.320 0.000 0.000 0.219 117 A C 2.059 179.686 177.584 0.072 0.000 1.164 117 A CA 1.590 53.685 52.037 0.097 0.000 0.644 117 A CB -0.564 18.464 19.000 0.047 0.000 0.805 117 A HN 1.082 nan 8.150 nan 0.000 0.449 118 A N -1.879 120.970 122.820 0.048 0.000 2.370 118 A HA 0.459 4.779 4.320 0.000 0.000 0.238 118 A C 1.546 179.154 177.584 0.040 0.000 1.289 118 A CA 0.978 53.030 52.037 0.025 0.000 0.885 118 A CB -0.917 18.074 19.000 -0.015 0.000 0.961 118 A HN 1.787 nan 8.150 nan 0.000 0.499 119 G N -2.825 106.018 108.800 0.072 0.000 2.176 119 G HA2 0.158 4.118 3.960 0.000 0.000 0.232 119 G HA3 0.158 4.118 3.960 0.000 0.000 0.232 119 G C 0.745 175.684 174.900 0.064 0.000 0.986 119 G CA 0.253 45.396 45.100 0.072 0.000 0.643 119 G HN 1.812 nan 8.290 nan 0.000 0.522 120 G N -0.260 108.575 108.800 0.058 0.000 2.588 120 G HA2 0.553 4.513 3.960 0.000 0.000 0.281 120 G HA3 0.553 4.513 3.960 0.000 0.000 0.281 120 G C -0.078 174.841 174.900 0.032 0.000 1.223 120 G CA 0.553 45.677 45.100 0.040 0.000 0.871 120 G HN 0.977 nan 8.290 nan 0.000 0.492 121 N N -0.292 118.414 118.700 0.010 0.000 2.321 121 N HA 0.316 5.057 4.740 0.000 0.000 0.242 121 N C -0.030 175.463 175.510 -0.029 0.000 1.141 121 N CA 0.461 53.510 53.050 -0.002 0.000 0.864 121 N CB 0.341 38.825 38.487 -0.005 0.000 1.100 121 N HN 1.085 nan 8.380 nan 0.000 0.510 122 S N -0.881 114.798 115.700 -0.036 0.000 2.633 122 S HA 0.428 4.898 4.470 0.000 0.000 0.271 122 S C -1.601 172.959 174.600 -0.067 0.000 1.112 122 S CA -1.086 57.072 58.200 -0.070 0.000 0.828 122 S CB 0.695 63.852 63.200 -0.071 0.000 1.086 122 S HN 0.003 nan 8.310 nan 0.000 0.461 123 I N 2.564 123.078 120.570 -0.093 0.000 2.390 123 I HA 0.457 4.627 4.170 0.000 0.000 0.283 123 I C -2.272 173.794 176.117 -0.084 0.000 1.016 123 I CA -2.100 59.149 61.300 -0.085 0.000 1.151 123 I CB 1.165 39.107 38.000 -0.096 0.000 1.293 123 I HN 0.533 nan 8.210 nan 0.000 0.458 124 P HA 0.099 nan 4.420 nan 0.000 0.275 124 P C -0.588 176.669 177.300 -0.071 0.000 1.266 124 P CA -0.325 62.735 63.100 -0.067 0.000 0.793 124 P CB 1.695 33.361 31.700 -0.057 0.000 1.074 125 C N 0.826 120.084 119.300 -0.070 0.000 2.369 125 C HA 0.760 5.220 4.460 0.000 0.000 0.322 125 C C 0.041 174.976 174.990 -0.092 0.000 1.258 125 C CA -0.228 58.744 59.018 -0.076 0.000 1.487 125 C CB -0.319 27.382 27.740 -0.065 0.000 2.165 125 C HN 0.661 nan 8.230 nan 0.000 0.483 126 A N 7.554 130.310 122.820 -0.107 0.000 2.301 126 A HA 0.784 5.105 4.320 0.000 0.000 0.312 126 A C -2.612 174.869 177.584 -0.172 0.000 1.182 126 A CA -1.200 50.752 52.037 -0.141 0.000 0.826 126 A CB 0.352 19.282 19.000 -0.117 0.000 1.134 126 A HN 0.752 nan 8.150 nan 0.000 0.501 127 P HA 0.053 nan 4.420 nan 0.000 0.268 127 P C -0.593 176.635 177.300 -0.120 0.000 1.208 127 P CA 0.199 63.139 63.100 -0.267 0.000 0.777 127 P CB 0.175 31.595 31.700 -0.466 0.000 0.875 128 Y N 2.248 122.524 120.300 -0.039 0.000 2.480 128 Y HA 0.369 4.919 4.550 0.000 0.000 0.338 128 Y C -0.206 175.756 175.900 0.104 0.000 1.220 128 Y CA 0.223 58.367 58.100 0.073 0.000 1.430 128 Y CB 0.191 38.744 38.460 0.155 0.000 1.311 128 Y HN 0.561 nan 8.280 nan 0.000 0.575 129 A N 3.567 125.756 122.820 -1.052 0.000 2.577 129 A HA 0.392 4.712 4.320 0.000 0.000 0.297 129 A C -0.628 176.557 177.584 -0.665 0.000 1.060 129 A CA -0.713 50.970 52.037 -0.591 0.000 0.697 129 A CB 0.510 19.438 19.000 -0.119 0.000 1.281 129 A HN 0.662 nan 8.150 nan 0.000 0.402 130 T N 3.191 117.535 114.554 -0.349 0.000 2.849 130 T HA 0.328 4.679 4.350 0.000 0.000 0.289 130 T C 0.542 175.195 174.700 -0.077 0.000 1.010 130 T CA 1.112 63.119 62.100 -0.155 0.000 1.161 130 T CB -0.959 67.842 68.868 -0.112 0.000 0.989 130 T HN 1.013 nan 8.240 nan 0.000 0.523 131 F N 0.837 120.776 119.950 -0.018 0.000 2.647 131 F HA 0.328 4.855 4.527 0.000 0.000 0.363 131 F C 1.218 177.038 175.800 0.033 0.000 1.130 131 F CA -0.867 57.179 58.000 0.078 0.000 1.351 131 F CB -0.791 38.297 39.000 0.147 0.000 1.026 131 F HN 0.790 nan 8.300 nan 0.000 0.607 132 G N 1.881 110.783 108.800 0.170 0.000 2.386 132 G HA2 0.032 3.992 3.960 0.000 0.000 0.295 132 G HA3 0.032 3.992 3.960 0.000 0.000 0.295 132 G C -0.106 174.729 174.900 -0.108 0.000 0.979 132 G CA 0.378 45.457 45.100 -0.035 0.000 1.193 132 G HN 1.636 nan 8.290 nan 0.000 0.508 133 T N -3.884 110.618 114.554 -0.087 0.000 2.883 133 T HA 0.682 5.032 4.350 0.000 0.000 0.296 133 T C 0.953 175.596 174.700 -0.094 0.000 1.117 133 T CA -0.319 61.723 62.100 -0.097 0.000 1.006 133 T CB 1.909 70.720 68.868 -0.096 0.000 1.191 133 T HN 0.217 nan 8.240 nan 0.000 0.508 134 R N 0.762 121.208 120.500 -0.090 0.000 2.096 134 R HA -0.124 4.216 4.340 0.000 0.000 0.240 134 R C 2.085 178.318 176.300 -0.113 0.000 1.139 134 R CA 2.288 58.334 56.100 -0.092 0.000 0.952 134 R CB -0.786 29.471 30.300 -0.072 0.000 0.854 134 R HN 0.892 nan 8.270 nan 0.000 0.436 135 E N -0.368 119.756 120.200 -0.126 0.000 2.204 135 E HA -0.151 4.199 4.350 0.000 0.000 0.194 135 E C 1.794 178.266 176.600 -0.214 0.000 0.989 135 E CA 0.944 57.222 56.400 -0.203 0.000 0.824 135 E CB -0.108 29.493 29.700 -0.165 0.000 0.756 135 E HN 0.371 nan 8.360 nan 0.000 0.477 136 L N 0.326 121.490 121.223 -0.099 0.000 2.044 136 L HA -0.130 4.210 4.340 0.000 0.000 0.205 136 L C 2.081 178.917 176.870 -0.057 0.000 1.075 136 L CA 1.540 56.356 54.840 -0.040 0.000 0.747 136 L CB -0.612 41.434 42.059 -0.021 0.000 0.903 136 L HN 0.113 nan 8.230 nan 0.000 0.435 137 S N 0.383 116.056 115.700 -0.045 0.000 2.381 137 S HA -0.300 4.170 4.470 0.000 0.000 0.230 137 S C 1.701 176.257 174.600 -0.074 0.000 1.052 137 S CA 2.129 60.305 58.200 -0.039 0.000 1.068 137 S CB -0.372 62.789 63.200 -0.065 0.000 0.918 137 S HN 0.512 nan 8.310 nan 0.000 0.448 138 E N -0.249 119.872 120.200 -0.131 0.000 2.150 138 E HA -0.110 4.240 4.350 0.000 0.000 0.193 138 E C 1.932 178.452 176.600 -0.134 0.000 0.985 138 E CA 0.827 57.134 56.400 -0.154 0.000 0.814 138 E CB -0.077 29.480 29.700 -0.237 0.000 0.752 138 E HN 0.672 nan 8.360 nan 0.000 0.466 139 H N -0.958 118.068 119.070 -0.073 0.000 2.357 139 H HA -0.075 4.481 4.556 0.000 0.000 0.301 139 H C 2.123 177.388 175.328 -0.105 0.000 1.082 139 H CA 1.041 57.040 56.048 -0.082 0.000 1.342 139 H CB 0.327 30.034 29.762 -0.091 0.000 1.389 139 H HN -0.012 nan 8.280 nan 0.000 0.511 140 V N 0.781 120.685 119.914 -0.016 0.000 2.343 140 V HA -0.274 3.846 4.120 0.000 0.000 0.247 140 V C 2.581 178.633 176.094 -0.070 0.000 1.051 140 V CA 1.672 63.907 62.300 -0.110 0.000 1.036 140 V CB -0.799 30.901 31.823 -0.205 0.000 0.654 140 V HN 0.549 nan 8.190 nan 0.000 0.451 141 A N -0.612 122.180 122.820 -0.047 0.000 1.969 141 A HA -0.114 4.207 4.320 0.000 0.000 0.218 141 A C 2.196 179.768 177.584 -0.020 0.000 1.169 141 A CA 1.357 53.374 52.037 -0.033 0.000 0.635 141 A CB -0.417 18.567 19.000 -0.027 0.000 0.810 141 A HN 0.390 nan 8.150 nan 0.000 0.445 142 L N -0.749 120.470 121.223 -0.005 0.000 2.109 142 L HA -0.087 4.253 4.340 0.000 0.000 0.207 142 L C 2.907 179.775 176.870 -0.004 0.000 1.086 142 L CA 1.935 56.778 54.840 0.006 0.000 0.760 142 L CB -1.394 40.688 42.059 0.037 0.000 0.910 142 L HN 0.448 nan 8.230 nan 0.000 0.437 143 A N -0.477 122.335 122.820 -0.015 0.000 1.898 143 A HA -0.137 4.184 4.320 0.000 0.000 0.216 143 A C 2.031 179.592 177.584 -0.038 0.000 1.181 143 A CA 1.091 53.108 52.037 -0.033 0.000 0.620 143 A CB -0.461 18.506 19.000 -0.056 0.000 0.819 143 A HN 0.440 nan 8.150 nan 0.000 0.442 144 L N -1.195 120.003 121.223 -0.042 0.000 2.612 144 L HA 0.096 4.437 4.340 0.000 0.000 0.230 144 L C 1.949 178.808 176.870 -0.019 0.000 1.140 144 L CA 0.152 54.969 54.840 -0.039 0.000 0.896 144 L CB -0.163 41.862 42.059 -0.056 0.000 1.065 144 L HN 0.275 nan 8.230 nan 0.000 0.447 145 K N 1.587 121.980 120.400 -0.012 0.000 2.103 145 K HA -0.129 4.192 4.320 0.000 0.000 0.207 145 K C 1.182 177.784 176.600 0.003 0.000 1.048 145 K CA 1.521 57.807 56.287 -0.002 0.000 0.930 145 K CB 0.145 32.645 32.500 0.000 0.000 0.716 145 K HN 0.406 nan 8.250 nan 0.000 0.444 146 N N -0.762 117.938 118.700 -0.000 0.000 2.307 146 N HA 0.088 4.829 4.740 0.000 0.000 0.248 146 N C -0.748 174.764 175.510 0.004 0.000 1.322 146 N CA -0.291 52.762 53.050 0.006 0.000 0.861 146 N CB 0.692 39.183 38.487 0.006 0.000 1.303 146 N HN -0.162 nan 8.380 nan 0.000 0.498 147 R N 0.114 120.612 120.500 -0.003 0.000 2.774 147 R HA 0.415 4.755 4.340 0.000 0.000 0.272 147 R C 0.018 176.313 176.300 -0.010 0.000 1.000 147 R CA -0.433 55.663 56.100 -0.008 0.000 0.906 147 R CB 1.570 31.857 30.300 -0.022 0.000 1.227 147 R HN 0.031 nan 8.270 nan 0.000 0.468 148 K N 0.012 120.408 120.400 -0.007 0.000 2.358 148 K HA 0.462 4.782 4.320 0.000 0.000 0.200 148 K C 0.074 176.660 176.600 -0.023 0.000 1.030 148 K CA 0.175 56.459 56.287 -0.005 0.000 1.097 148 K CB 1.302 33.814 32.500 0.019 0.000 0.862 148 K HN 0.541 nan 8.250 nan 0.000 0.534 149 A N 0.264 123.061 122.820 -0.038 0.000 2.532 149 A HA 0.732 5.053 4.320 0.000 0.000 0.290 149 A C -1.007 176.536 177.584 -0.068 0.000 1.143 149 A CA -0.562 51.441 52.037 -0.056 0.000 0.728 149 A CB 2.052 21.015 19.000 -0.061 0.000 1.317 149 A HN -0.072 nan 8.150 nan 0.000 0.414 150 T N 0.062 114.566 114.554 -0.083 0.000 2.942 150 T HA 0.539 4.889 4.350 0.000 0.000 0.327 150 T C -1.263 173.379 174.700 -0.096 0.000 1.360 150 T CA -0.489 61.556 62.100 -0.091 0.000 1.055 150 T CB 0.534 69.340 68.868 -0.104 0.000 1.261 150 T HN 0.641 nan 8.240 nan 0.000 0.485 151 L N 2.934 124.106 121.223 -0.085 0.000 2.421 151 L HA 0.638 4.978 4.340 0.000 0.000 0.263 151 L C -0.687 176.124 176.870 -0.098 0.000 1.122 151 L CA -1.005 53.791 54.840 -0.074 0.000 0.804 151 L CB 0.700 42.727 42.059 -0.054 0.000 1.150 151 L HN 0.437 nan 8.230 nan 0.000 0.457 152 L N 1.615 122.787 121.223 -0.085 0.000 2.343 152 L HA 0.288 4.628 4.340 0.000 0.000 0.278 152 L C 0.006 176.891 176.870 0.024 0.000 0.996 152 L CA 0.025 54.807 54.840 -0.096 0.000 0.831 152 L CB 1.642 43.553 42.059 -0.248 0.000 1.232 152 L HN 0.542 nan 8.230 nan 0.000 0.413 153 Q N 3.547 123.367 119.800 0.034 0.000 2.395 153 Q HA -0.007 4.333 4.340 0.000 0.000 0.271 153 Q C -0.144 175.943 176.000 0.145 0.000 1.026 153 Q CA 0.037 55.847 55.803 0.012 0.000 0.900 153 Q CB 0.325 29.047 28.738 -0.028 0.000 1.266 153 Q HN 0.630 nan 8.270 nan 0.000 0.430 154 H N 0.688 119.804 119.070 0.078 0.000 2.731 154 H HA -0.255 4.301 4.556 0.000 0.000 0.305 154 H C -0.120 175.263 175.328 0.091 0.000 1.132 154 H CA 1.754 57.811 56.048 0.015 0.000 1.148 154 H CB -1.565 28.108 29.762 -0.148 0.000 1.379 154 H HN 0.971 nan 8.280 nan 0.000 0.398 155 H N -2.266 116.845 119.070 0.068 0.000 2.587 155 H HA 0.440 4.997 4.556 0.000 0.000 0.133 155 H C 1.279 176.583 175.328 -0.040 0.000 1.140 155 H CA 0.383 56.437 56.048 0.010 0.000 1.119 155 H CB 1.267 31.102 29.762 0.121 0.000 0.844 155 H HN 0.354 nan 8.280 nan 0.000 0.265 156 G N 0.927 109.890 108.800 0.272 0.000 2.441 156 G HA2 0.247 4.207 3.960 0.000 0.000 0.225 156 G HA3 0.247 4.207 3.960 0.000 0.000 0.225 156 G C -2.189 172.750 174.900 0.064 0.000 1.200 156 G CA -0.088 45.145 45.100 0.222 0.000 0.947 156 G HN 0.291 nan 8.290 nan 0.000 0.484 157 L N 0.409 121.649 121.223 0.028 0.000 2.381 157 L HA 0.878 5.218 4.340 0.000 0.000 0.268 157 L C -1.374 175.515 176.870 0.031 0.000 0.997 157 L CA -0.852 53.980 54.840 -0.015 0.000 0.818 157 L CB 1.361 43.401 42.059 -0.033 0.000 1.310 157 L HN 0.606 nan 8.230 nan 0.000 0.416 158 I N 4.028 124.583 120.570 -0.024 0.000 2.499 158 I HA 0.647 4.817 4.170 0.000 0.000 0.288 158 I C -0.294 175.789 176.117 -0.057 0.000 1.048 158 I CA -0.467 60.817 61.300 -0.027 0.000 1.062 158 I CB 1.963 39.873 38.000 -0.149 0.000 1.238 158 I HN 0.770 nan 8.210 nan 0.000 0.426 159 A N 5.125 127.923 122.820 -0.035 0.000 2.374 159 A HA 0.904 5.224 4.320 0.000 0.000 0.317 159 A C -0.663 176.909 177.584 -0.020 0.000 1.094 159 A CA -0.548 51.472 52.037 -0.029 0.000 0.765 159 A CB 1.542 20.535 19.000 -0.013 0.000 1.268 159 A HN 0.940 nan 8.150 nan 0.000 0.438 160 C N 0.368 119.662 119.300 -0.010 0.000 2.898 160 C HA 1.045 5.505 4.460 0.000 0.000 0.304 160 C C -0.782 174.239 174.990 0.050 0.000 1.237 160 C CA -0.521 58.502 59.018 0.008 0.000 1.529 160 C CB 1.661 29.376 27.740 -0.041 0.000 2.021 160 C HN 1.013 nan 8.230 nan 0.000 0.474 161 E N -0.271 119.978 120.200 0.082 0.000 2.435 161 E HA 0.277 4.628 4.350 0.000 0.000 0.277 161 E C 0.545 177.207 176.600 0.103 0.000 1.106 161 E CA -0.066 56.389 56.400 0.092 0.000 0.868 161 E CB 1.503 31.268 29.700 0.108 0.000 1.454 161 E HN 1.308 nan 8.360 nan 0.000 0.452 162 V N -0.264 119.699 119.914 0.082 0.000 3.078 162 V HA 0.089 4.209 4.120 0.000 0.000 0.265 162 V C 0.356 176.496 176.094 0.077 0.000 1.122 162 V CA 1.887 64.232 62.300 0.075 0.000 1.141 162 V CB -1.203 30.647 31.823 0.046 0.000 0.735 162 V HN 0.562 nan 8.190 nan 0.000 0.498 163 N N -2.574 116.174 118.700 0.081 0.000 3.046 163 N HA 0.302 5.042 4.740 0.000 0.000 0.243 163 N C -0.148 175.416 175.510 0.090 0.000 1.452 163 N CA -0.469 52.628 53.050 0.079 0.000 0.882 163 N CB 0.778 39.294 38.487 0.050 0.000 1.425 163 N HN -0.078 nan 8.380 nan 0.000 0.517 164 L N -0.446 120.830 121.223 0.089 0.000 2.083 164 L HA -0.051 4.289 4.340 0.000 0.000 0.209 164 L C 2.234 179.158 176.870 0.090 0.000 1.083 164 L CA 1.684 56.580 54.840 0.093 0.000 0.752 164 L CB -0.263 41.844 42.059 0.080 0.000 0.899 164 L HN 0.815 nan 8.230 nan 0.000 0.433 165 E N 0.404 120.647 120.200 0.071 0.000 2.106 165 E HA -0.212 4.138 4.350 0.000 0.000 0.192 165 E C 2.007 178.676 176.600 0.115 0.000 0.984 165 E CA 1.022 57.465 56.400 0.072 0.000 0.806 165 E CB 0.220 29.938 29.700 0.030 0.000 0.750 165 E HN 0.416 nan 8.360 nan 0.000 0.458 166 K N -0.115 120.342 120.400 0.096 0.000 2.243 166 K HA 0.073 4.393 4.320 0.000 0.000 0.201 166 K C 2.073 178.825 176.600 0.253 0.000 1.051 166 K CA 0.605 56.982 56.287 0.150 0.000 0.970 166 K CB 0.155 32.680 32.500 0.040 0.000 0.755 166 K HN 0.077 nan 8.250 nan 0.000 0.465 167 A N 2.126 125.047 122.820 0.168 0.000 1.855 167 A HA -0.134 4.186 4.320 0.000 0.000 0.215 167 A C 2.085 179.750 177.584 0.136 0.000 1.191 167 A CA 0.968 53.090 52.037 0.142 0.000 0.613 167 A CB -0.687 18.382 19.000 0.116 0.000 0.829 167 A HN 0.219 nan 8.150 nan 0.000 0.442 168 L N -1.680 119.624 121.223 0.135 0.000 1.990 168 L HA -0.230 4.110 4.340 0.000 0.000 0.213 168 L C 2.448 179.412 176.870 0.156 0.000 1.072 168 L CA 2.702 57.610 54.840 0.113 0.000 0.755 168 L CB -0.581 41.533 42.059 0.092 0.000 0.889 168 L HN 0.770 nan 8.230 nan 0.000 0.432 169 W N 0.532 121.844 121.300 0.019 0.000 2.317 169 W HA -0.288 4.372 4.660 0.000 0.000 0.318 169 W C 2.494 179.042 176.519 0.047 0.000 1.227 169 W CA 1.913 59.281 57.345 0.038 0.000 1.269 169 W CB -0.512 28.956 29.460 0.013 0.000 1.155 169 W HN 0.100 nan 8.180 nan 0.000 0.484 170 L N 0.592 121.859 121.223 0.074 0.000 2.079 170 L HA -0.218 4.122 4.340 0.000 0.000 0.210 170 L C 2.468 179.225 176.870 -0.188 0.000 1.081 170 L CA 1.790 56.513 54.840 -0.196 0.000 0.752 170 L CB -1.070 41.010 42.059 0.035 0.000 0.896 170 L HN 0.194 nan 8.230 nan 0.000 0.433 171 A N -0.787 121.993 122.820 -0.067 0.000 1.865 171 A HA -0.337 3.983 4.320 0.000 0.000 0.217 171 A C 2.037 179.579 177.584 -0.070 0.000 1.191 171 A CA 2.019 54.025 52.037 -0.052 0.000 0.623 171 A CB -0.948 18.048 19.000 -0.007 0.000 0.826 171 A HN 0.592 nan 8.150 nan 0.000 0.444 172 H N -0.001 118.958 119.070 -0.184 0.000 2.265 172 H HA -0.112 4.444 4.556 0.000 0.000 0.295 172 H C 2.010 177.150 175.328 -0.313 0.000 1.084 172 H CA 2.057 57.978 56.048 -0.213 0.000 1.261 172 H CB -0.099 29.534 29.762 -0.216 0.000 1.360 172 H HN 0.435 nan 8.280 nan 0.000 0.487 173 E N -0.250 119.633 120.200 -0.528 0.000 2.204 173 E HA -0.103 4.247 4.350 0.000 0.000 0.195 173 E C 2.491 178.832 176.600 -0.431 0.000 0.990 173 E CA 0.898 56.929 56.400 -0.615 0.000 0.821 173 E CB -0.192 29.026 29.700 -0.804 0.000 0.750 173 E HN 0.331 nan 8.360 nan 0.000 0.477 174 V N 1.013 120.738 119.914 -0.315 0.000 2.548 174 V HA -0.190 3.930 4.120 0.000 0.000 0.249 174 V C 2.326 178.307 176.094 -0.188 0.000 1.055 174 V CA 1.571 63.741 62.300 -0.216 0.000 1.065 174 V CB -0.228 31.503 31.823 -0.153 0.000 0.681 174 V HN 0.141 nan 8.190 nan 0.000 0.462 175 E N 0.336 120.414 120.200 -0.203 0.000 2.106 175 E HA -0.142 4.208 4.350 0.000 0.000 0.192 175 E C 2.009 178.466 176.600 -0.239 0.000 0.984 175 E CA 1.271 57.583 56.400 -0.148 0.000 0.806 175 E CB -0.242 29.417 29.700 -0.068 0.000 0.750 175 E HN 0.371 nan 8.360 nan 0.000 0.458 176 V N 0.729 120.416 119.914 -0.378 0.000 2.407 176 V HA -0.234 3.886 4.120 0.000 0.000 0.248 176 V C 2.409 178.324 176.094 -0.297 0.000 1.055 176 V CA 1.579 63.652 62.300 -0.377 0.000 1.049 176 V CB -0.500 31.055 31.823 -0.446 0.000 0.662 176 V HN 0.295 nan 8.190 nan 0.000 0.455 177 L N 0.066 121.127 121.223 -0.270 0.000 2.093 177 L HA -0.128 4.213 4.340 0.000 0.000 0.208 177 L C 2.746 179.561 176.870 -0.091 0.000 1.085 177 L CA 1.409 56.134 54.840 -0.192 0.000 0.755 177 L CB -0.800 41.146 42.059 -0.187 0.000 0.904 177 L HN 0.356 nan 8.230 nan 0.000 0.435 178 A N -0.399 122.373 122.820 -0.079 0.000 1.858 178 A HA -0.295 4.025 4.320 0.000 0.000 0.216 178 A C 2.263 179.865 177.584 0.030 0.000 1.190 178 A CA 1.900 53.955 52.037 0.029 0.000 0.617 178 A CB -0.632 18.398 19.000 0.050 0.000 0.827 178 A HN 0.453 nan 8.150 nan 0.000 0.443 179 Q N -0.477 119.235 119.800 -0.146 0.000 2.061 179 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 179 Q C 2.043 177.950 176.000 -0.155 0.000 0.984 179 Q CA 1.795 57.402 55.803 -0.326 0.000 0.846 179 Q CB -0.284 28.025 28.738 -0.714 0.000 0.902 179 Q HN 0.693 nan 8.270 nan 0.000 0.421 180 L N -0.496 120.650 121.223 -0.128 0.000 2.083 180 L HA -0.217 4.123 4.340 0.000 0.000 0.209 180 L C 2.397 179.287 176.870 0.033 0.000 1.083 180 L CA 1.232 56.036 54.840 -0.060 0.000 0.752 180 L CB -0.685 41.336 42.059 -0.063 0.000 0.899 180 L HN 0.334 nan 8.230 nan 0.000 0.433 181 Y N 0.701 120.955 120.300 -0.077 0.000 2.070 181 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 181 Y C 2.382 178.263 175.900 -0.032 0.000 1.148 181 Y CA 1.472 59.545 58.100 -0.046 0.000 1.125 181 Y CB -0.438 37.995 38.460 -0.044 0.000 0.975 181 Y HN -0.032 nan 8.280 nan 0.000 0.492 182 L N -1.065 120.075 121.223 -0.138 0.000 2.046 182 L HA -0.261 4.079 4.340 0.000 0.000 0.208 182 L C 2.285 179.076 176.870 -0.132 0.000 1.077 182 L CA 1.954 56.685 54.840 -0.182 0.000 0.747 182 L CB -0.864 41.176 42.059 -0.031 0.000 0.896 182 L HN 0.261 nan 8.230 nan 0.000 0.432 183 T N -1.036 113.471 114.554 -0.078 0.000 2.643 183 T HA -0.203 4.148 4.350 0.000 0.000 0.264 183 T C 1.887 176.548 174.700 -0.066 0.000 1.045 183 T CA 2.152 64.216 62.100 -0.060 0.000 1.155 183 T CB -0.506 68.332 68.868 -0.051 0.000 0.863 183 T HN 0.566 nan 8.240 nan 0.000 0.420 184 T N 1.581 116.099 114.554 -0.059 0.000 2.684 184 T HA -0.078 4.272 4.350 0.000 0.000 0.267 184 T C 1.916 176.566 174.700 -0.084 0.000 1.036 184 T CA 0.970 63.044 62.100 -0.044 0.000 1.148 184 T CB -0.818 68.050 68.868 0.000 0.000 0.863 184 T HN 0.129 nan 8.240 nan 0.000 0.436 185 L N 1.733 122.851 121.223 -0.175 0.000 2.263 185 L HA 0.189 4.529 4.340 0.000 0.000 0.216 185 L C 2.627 179.407 176.870 -0.149 0.000 1.111 185 L CA 1.254 55.954 54.840 -0.232 0.000 0.773 185 L CB -1.064 40.698 42.059 -0.495 0.000 0.906 185 L HN 0.452 nan 8.230 nan 0.000 0.439 186 A N -1.504 121.249 122.820 -0.111 0.000 2.167 186 A HA 0.027 4.347 4.320 0.000 0.000 0.214 186 A C 1.874 179.426 177.584 -0.053 0.000 1.151 186 A CA 0.989 52.980 52.037 -0.075 0.000 0.735 186 A CB -0.401 18.564 19.000 -0.057 0.000 0.802 186 A HN 0.366 nan 8.150 nan 0.000 0.467 187 I N -1.714 118.826 120.570 -0.050 0.000 2.810 187 I HA 0.128 4.298 4.170 0.000 0.000 0.262 187 I C 1.036 177.135 176.117 -0.029 0.000 1.131 187 I CA 1.212 62.492 61.300 -0.032 0.000 1.453 187 I CB -0.927 37.059 38.000 -0.024 0.000 1.161 187 I HN 0.200 nan 8.210 nan 0.000 0.444 188 T N 0.013 114.547 114.554 -0.035 0.000 2.894 188 T HA 0.439 4.789 4.350 0.000 0.000 0.309 188 T C -1.991 172.694 174.700 -0.026 0.000 1.208 188 T CA -0.445 61.642 62.100 -0.023 0.000 1.016 188 T CB 1.981 70.843 68.868 -0.009 0.000 1.192 188 T HN 0.000 nan 8.240 nan 0.000 0.491 189 D N 2.797 123.188 120.400 -0.014 0.000 2.890 189 D HA 0.524 5.164 4.640 0.000 0.000 0.233 189 D C -2.208 174.097 176.300 0.008 0.000 1.306 189 D CA -0.733 53.263 54.000 -0.005 0.000 0.929 189 D CB 1.837 42.625 40.800 -0.019 0.000 1.512 189 D HN 0.454 nan 8.370 nan 0.000 0.568 190 P HA 0.402 nan 4.420 nan 0.000 0.279 190 P C -0.486 176.846 177.300 0.054 0.000 1.252 190 P CA -0.610 62.518 63.100 0.046 0.000 0.811 190 P CB 0.824 32.555 31.700 0.052 0.000 1.035 191 V N 2.113 122.084 119.914 0.095 0.000 2.775 191 V HA 0.159 4.279 4.120 0.000 0.000 0.299 191 V C -1.895 174.249 176.094 0.084 0.000 1.062 191 V CA -1.233 61.124 62.300 0.095 0.000 1.063 191 V CB -0.282 31.640 31.823 0.165 0.000 0.994 191 V HN 0.605 nan 8.190 nan 0.000 0.483 192 P HA 0.242 nan 4.420 nan 0.000 0.266 192 P C -0.704 176.623 177.300 0.045 0.000 1.195 192 P CA 0.174 63.300 63.100 0.043 0.000 0.768 192 P CB 0.507 32.228 31.700 0.034 0.000 0.838 193 V N 0.740 120.671 119.914 0.029 0.000 3.001 193 V HA 0.511 4.632 4.120 0.000 0.000 0.314 193 V C -0.304 175.797 176.094 0.011 0.000 1.099 193 V CA -1.243 61.068 62.300 0.019 0.000 0.989 193 V CB 1.548 33.374 31.823 0.005 0.000 1.040 193 V HN 0.232 nan 8.190 nan 0.000 0.434 194 L N 2.631 123.860 121.223 0.009 0.000 2.436 194 L HA 0.476 4.816 4.340 0.000 0.000 0.265 194 L C 1.136 178.004 176.870 -0.003 0.000 1.168 194 L CA 0.076 54.917 54.840 0.002 0.000 0.815 194 L CB 1.505 43.567 42.059 0.005 0.000 1.109 194 L HN 1.073 nan 8.230 nan 0.000 0.462 195 S N -0.219 115.476 115.700 -0.008 0.000 2.641 195 S HA 0.100 4.570 4.470 0.000 0.000 0.261 195 S C 0.527 175.122 174.600 -0.010 0.000 1.257 195 S CA -0.787 57.407 58.200 -0.009 0.000 0.983 195 S CB 0.793 63.986 63.200 -0.011 0.000 0.990 195 S HN 0.602 nan 8.310 nan 0.000 0.572 196 D N 0.638 121.033 120.400 -0.009 0.000 2.269 196 D HA -0.092 4.549 4.640 0.000 0.000 0.208 196 D C 1.882 178.176 176.300 -0.011 0.000 0.963 196 D CA 1.368 55.363 54.000 -0.008 0.000 0.864 196 D CB -0.164 40.632 40.800 -0.007 0.000 0.936 196 D HN 0.905 nan 8.370 nan 0.000 0.505 197 E N 1.466 121.658 120.200 -0.014 0.000 2.072 197 E HA -0.196 4.154 4.350 0.000 0.000 0.190 197 E C 1.935 178.518 176.600 -0.027 0.000 0.982 197 E CA 0.886 57.275 56.400 -0.019 0.000 0.803 197 E CB -0.094 29.595 29.700 -0.019 0.000 0.755 197 E HN -0.058 nan 8.360 nan 0.000 0.453 198 E N 1.114 121.297 120.200 -0.030 0.000 2.072 198 E HA -0.151 4.199 4.350 0.000 0.000 0.191 198 E C 1.978 178.550 176.600 -0.047 0.000 0.985 198 E CA 1.171 57.545 56.400 -0.043 0.000 0.801 198 E CB -0.200 29.475 29.700 -0.042 0.000 0.750 198 E HN 0.353 nan 8.360 nan 0.000 0.452 199 I N 1.168 121.723 120.570 -0.026 0.000 2.163 199 I HA -0.260 3.910 4.170 0.000 0.000 0.243 199 I C 2.362 178.464 176.117 -0.025 0.000 1.085 199 I CA 1.470 62.761 61.300 -0.016 0.000 1.347 199 I CB -1.782 36.220 38.000 0.003 0.000 1.044 199 I HN 0.208 nan 8.210 nan 0.000 0.408 200 A N 0.744 123.551 122.820 -0.021 0.000 1.892 200 A HA -0.204 4.117 4.320 0.000 0.000 0.218 200 A C 2.532 180.093 177.584 -0.039 0.000 1.188 200 A CA 2.442 54.468 52.037 -0.020 0.000 0.631 200 A CB -1.130 17.860 19.000 -0.015 0.000 0.822 200 A HN 0.273 nan 8.150 nan 0.000 0.447 201 V N -0.351 119.529 119.914 -0.057 0.000 2.392 201 V HA -0.247 3.873 4.120 0.000 0.000 0.249 201 V C 2.537 178.551 176.094 -0.132 0.000 1.059 201 V CA 1.971 64.222 62.300 -0.081 0.000 1.051 201 V CB -0.940 30.829 31.823 -0.089 0.000 0.658 201 V HN 0.386 nan 8.190 nan 0.000 0.455 202 V N -0.391 119.423 119.914 -0.166 0.000 2.343 202 V HA -0.248 3.872 4.120 0.000 0.000 0.247 202 V C 2.312 178.202 176.094 -0.340 0.000 1.051 202 V CA 1.906 64.014 62.300 -0.320 0.000 1.036 202 V CB -0.522 31.147 31.823 -0.256 0.000 0.654 202 V HN 0.431 nan 8.190 nan 0.000 0.451 203 L N -0.134 121.027 121.223 -0.105 0.000 2.017 203 L HA -0.192 4.148 4.340 0.000 0.000 0.208 203 L C 2.687 179.584 176.870 0.044 0.000 1.073 203 L CA 1.890 56.754 54.840 0.040 0.000 0.745 203 L CB -0.493 41.608 42.059 0.070 0.000 0.894 203 L HN 0.403 nan 8.230 nan 0.000 0.432 204 E N 0.933 121.130 120.200 -0.006 0.000 2.023 204 E HA -0.274 4.076 4.350 0.000 0.000 0.196 204 E C 2.072 178.680 176.600 0.013 0.000 1.003 204 E CA 1.657 58.062 56.400 0.008 0.000 0.809 204 E CB -0.148 29.544 29.700 -0.014 0.000 0.755 204 E HN 0.110 nan 8.360 nan 0.000 0.449 205 K N -0.949 119.420 120.400 -0.052 0.000 2.442 205 K HA -0.085 4.235 4.320 0.000 0.000 0.199 205 K C 0.038 176.667 176.600 0.048 0.000 1.044 205 K CA 0.098 56.352 56.287 -0.054 0.000 0.941 205 K CB -0.121 32.285 32.500 -0.156 0.000 0.759 205 K HN 0.062 nan 8.250 nan 0.000 0.472 206 F N 0.000 119.977 119.950 0.045 0.000 2.286 206 F HA 0.000 4.527 4.527 0.000 0.000 0.279 206 F CA 0.000 58.034 58.000 0.057 0.000 1.383 206 F CB 0.000 39.049 39.000 0.081 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574