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 1q7c_1_A DATA FIRST_RESID 2 DATA SEQUENCE NFEGKIALVT GASRGIGRAI AETLAARGAK VIGTATSENG AQAISDYLGA DATA SEQUENCE NGKGLMLNVT DPASIESVLE KIRAEFGEVD ILVNNAGITR DNLLMRMKDE DATA SEQUENCE EWNDIIETNL SSVFRLSKAV MRAMMKKRHG RIITIGSVVG TMGNGGQANF DATA SEQUENCE AAAKAGLIGF SKSLAREVAS RGITVNVVAP GFIETDMTRA LSDDQRAGIL DATA SEQUENCE AQVPAGRLGG AQEIANAVAF LASDEAAYIT GETLHVNGGM YMV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.241 175.510 -0.449 0.000 1.280 2 N CA 0.000 52.870 53.050 -0.300 0.000 0.885 2 N CB 0.000 38.407 38.487 -0.133 0.000 1.341 3 F N 0.962 120.919 119.950 0.011 0.000 2.986 3 F HA 0.284 4.811 4.527 0.001 0.000 0.297 3 F C 1.119 176.920 175.800 0.002 0.000 1.210 3 F CA -0.462 57.542 58.000 0.006 0.000 1.346 3 F CB 0.093 39.099 39.000 0.011 0.000 1.007 3 F HN 0.184 nan 8.300 nan 0.000 0.512 4 E N 1.312 121.568 120.200 0.092 0.000 2.752 4 E HA 0.078 4.428 4.350 0.001 0.000 0.241 4 E C 1.338 177.977 176.600 0.063 0.000 1.016 4 E CA 0.855 57.295 56.400 0.067 0.000 0.952 4 E CB 0.251 29.965 29.700 0.023 0.000 0.921 4 E HN 0.744 nan 8.360 nan 0.000 0.515 5 G N 3.836 112.680 108.800 0.073 0.000 2.176 5 G HA2 -0.239 3.721 3.960 0.001 0.000 0.253 5 G HA3 -0.239 3.721 3.960 0.001 0.000 0.253 5 G C 0.258 175.199 174.900 0.068 0.000 0.979 5 G CA 0.156 45.292 45.100 0.060 0.000 0.641 5 G HN 0.364 nan 8.290 nan 0.000 0.530 6 K N 0.238 120.699 120.400 0.101 0.000 2.118 6 K HA 0.677 4.997 4.320 0.001 0.000 0.267 6 K C 0.381 177.010 176.600 0.049 0.000 0.991 6 K CA -0.593 55.754 56.287 0.101 0.000 0.916 6 K CB 1.412 34.032 32.500 0.200 0.000 1.041 6 K HN 0.305 nan 8.250 nan 0.000 0.455 7 I N 1.799 122.381 120.570 0.021 0.000 2.378 7 I HA 0.329 4.500 4.170 0.001 0.000 0.291 7 I C -0.243 175.829 176.117 -0.074 0.000 0.992 7 I CA -0.813 60.466 61.300 -0.035 0.000 1.154 7 I CB 1.829 39.823 38.000 -0.009 0.000 1.315 7 I HN 0.489 nan 8.210 nan 0.000 0.448 8 A N 6.767 129.505 122.820 -0.136 0.000 2.355 8 A HA 0.781 5.102 4.320 0.001 0.000 0.317 8 A C -1.279 176.212 177.584 -0.155 0.000 1.094 8 A CA -0.507 51.441 52.037 -0.149 0.000 0.764 8 A CB 1.610 20.485 19.000 -0.208 0.000 1.230 8 A HN 0.591 nan 8.150 nan 0.000 0.448 9 L N 3.322 124.473 121.223 -0.121 0.000 2.298 9 L HA 0.665 5.005 4.340 0.001 0.000 0.284 9 L C -1.210 175.605 176.870 -0.091 0.000 1.013 9 L CA -0.243 54.530 54.840 -0.112 0.000 0.824 9 L CB 1.506 43.513 42.059 -0.088 0.000 1.221 9 L HN 0.342 nan 8.230 nan 0.000 0.418 10 V N 4.157 124.020 119.914 -0.086 0.000 2.293 10 V HA 0.367 4.488 4.120 0.001 0.000 0.275 10 V C 0.489 176.557 176.094 -0.043 0.000 1.021 10 V CA -0.332 61.932 62.300 -0.060 0.000 0.815 10 V CB 1.153 32.948 31.823 -0.048 0.000 1.025 10 V HN 0.876 nan 8.190 nan 0.000 0.448 11 T N 1.126 115.655 114.554 -0.041 0.000 2.901 11 T HA 0.475 4.825 4.350 0.001 0.000 0.301 11 T C 1.027 175.716 174.700 -0.018 0.000 1.012 11 T CA 0.485 62.565 62.100 -0.033 0.000 1.135 11 T CB 1.142 69.986 68.868 -0.039 0.000 0.936 11 T HN 1.876 nan 8.240 nan 0.000 0.539 12 G N 1.839 110.633 108.800 -0.010 0.000 2.298 12 G HA2 0.030 3.990 3.960 0.001 0.000 0.287 12 G HA3 0.030 3.990 3.960 0.001 0.000 0.287 12 G C 0.483 175.396 174.900 0.020 0.000 1.075 12 G CA -0.148 44.955 45.100 0.004 0.000 0.960 12 G HN 1.641 nan 8.290 nan 0.000 0.502 13 A N -0.302 122.539 122.820 0.034 0.000 2.532 13 A HA 0.669 4.989 4.320 0.001 0.000 0.273 13 A C 2.005 179.675 177.584 0.144 0.000 1.342 13 A CA 1.311 53.396 52.037 0.080 0.000 0.929 13 A CB -0.088 18.967 19.000 0.092 0.000 1.051 13 A HN 0.748 nan 8.150 nan 0.000 0.521 14 S N 0.609 116.368 115.700 0.098 0.000 2.383 14 S HA -0.030 4.441 4.470 0.001 0.000 0.227 14 S C 1.198 175.855 174.600 0.095 0.000 1.026 14 S CA 1.380 59.652 58.200 0.119 0.000 0.981 14 S CB -0.085 63.155 63.200 0.066 0.000 0.818 14 S HN 0.903 nan 8.310 nan 0.000 0.472 15 R N -1.732 118.791 120.500 0.039 0.000 3.014 15 R HA 0.579 4.919 4.340 0.001 0.000 0.262 15 R C 0.930 177.220 176.300 -0.017 0.000 1.066 15 R CA -0.569 55.527 56.100 -0.008 0.000 0.939 15 R CB -0.470 29.830 30.300 -0.001 0.000 1.372 15 R HN 0.100 nan 8.270 nan 0.000 0.431 16 G N 1.072 109.856 108.800 -0.027 0.000 2.648 16 G HA2 -0.388 3.572 3.960 0.001 0.000 0.357 16 G HA3 -0.388 3.572 3.960 0.001 0.000 0.357 16 G C 1.003 175.892 174.900 -0.018 0.000 1.342 16 G CA 1.152 46.241 45.100 -0.018 0.000 0.978 16 G HN 0.620 nan 8.290 nan 0.000 0.532 17 I N 1.408 121.977 120.570 -0.001 0.000 2.118 17 I HA -0.202 3.968 4.170 0.001 0.000 0.241 17 I C 3.195 179.311 176.117 -0.002 0.000 1.070 17 I CA 2.093 63.395 61.300 0.002 0.000 1.327 17 I CB -0.994 37.014 38.000 0.013 0.000 1.034 17 I HN 0.633 nan 8.210 nan 0.000 0.405 18 G N 0.560 109.363 108.800 0.005 0.000 2.491 18 G HA2 -0.335 3.625 3.960 0.001 0.000 0.218 18 G HA3 -0.335 3.625 3.960 0.001 0.000 0.218 18 G C 1.760 176.671 174.900 0.019 0.000 1.180 18 G CA 1.207 46.314 45.100 0.013 0.000 0.774 18 G HN 0.332 nan 8.290 nan 0.000 0.562 19 R N 0.562 121.063 120.500 0.001 0.000 2.073 19 R HA 0.069 4.409 4.340 0.001 0.000 0.234 19 R C 2.901 179.147 176.300 -0.089 0.000 1.134 19 R CA 1.542 57.611 56.100 -0.052 0.000 0.952 19 R CB -0.482 29.699 30.300 -0.197 0.000 0.850 19 R HN 0.277 nan 8.270 nan 0.000 0.433 20 A N 1.106 123.882 122.820 -0.074 0.000 1.940 20 A HA -0.162 4.158 4.320 0.001 0.000 0.219 20 A C 2.161 179.731 177.584 -0.023 0.000 1.176 20 A CA 1.569 53.573 52.037 -0.055 0.000 0.631 20 A CB -0.550 18.430 19.000 -0.033 0.000 0.814 20 A HN 0.405 nan 8.150 nan 0.000 0.446 21 I N -0.441 120.121 120.570 -0.012 0.000 2.179 21 I HA -0.279 3.892 4.170 0.001 0.000 0.242 21 I C 3.005 179.114 176.117 -0.014 0.000 1.088 21 I CA 1.067 62.360 61.300 -0.013 0.000 1.357 21 I CB -0.411 37.579 38.000 -0.017 0.000 1.051 21 I HN 0.365 nan 8.210 nan 0.000 0.409 22 A N 0.570 123.400 122.820 0.017 0.000 1.908 22 A HA -0.238 4.082 4.320 0.001 0.000 0.218 22 A C 2.197 179.826 177.584 0.075 0.000 1.181 22 A CA 1.853 53.924 52.037 0.056 0.000 0.627 22 A CB -0.610 18.494 19.000 0.173 0.000 0.818 22 A HN 0.473 nan 8.150 nan 0.000 0.445 23 E N -1.017 119.224 120.200 0.068 0.000 2.107 23 E HA -0.097 4.253 4.350 0.001 0.000 0.191 23 E C 2.048 178.669 176.600 0.035 0.000 0.982 23 E CA 1.448 57.881 56.400 0.055 0.000 0.809 23 E CB -0.275 29.408 29.700 -0.028 0.000 0.756 23 E HN 0.596 nan 8.360 nan 0.000 0.459 24 T N 1.624 116.190 114.554 0.019 0.000 2.777 24 T HA -0.074 4.276 4.350 0.001 0.000 0.266 24 T C 1.972 176.698 174.700 0.043 0.000 1.040 24 T CA 0.710 62.832 62.100 0.037 0.000 1.141 24 T CB -0.125 68.767 68.868 0.039 0.000 0.868 24 T HN 0.071 nan 8.240 nan 0.000 0.444 25 L N 0.741 121.949 121.223 -0.026 0.000 2.056 25 L HA -0.054 4.286 4.340 0.001 0.000 0.207 25 L C 3.068 179.922 176.870 -0.027 0.000 1.078 25 L CA 1.149 55.913 54.840 -0.127 0.000 0.749 25 L CB -0.695 41.195 42.059 -0.282 0.000 0.901 25 L HN 0.245 nan 8.230 nan 0.000 0.433 26 A N 0.189 123.008 122.820 -0.000 0.000 1.877 26 A HA -0.159 4.161 4.320 0.001 0.000 0.216 26 A C 2.524 180.147 177.584 0.066 0.000 1.186 26 A CA 1.673 53.729 52.037 0.031 0.000 0.620 26 A CB -0.720 18.307 19.000 0.044 0.000 0.822 26 A HN 0.387 nan 8.150 nan 0.000 0.443 27 A N -0.342 122.521 122.820 0.070 0.000 2.019 27 A HA -0.126 4.194 4.320 0.001 0.000 0.219 27 A C 2.008 179.652 177.584 0.099 0.000 1.164 27 A CA 1.325 53.407 52.037 0.075 0.000 0.644 27 A CB -0.359 18.680 19.000 0.064 0.000 0.805 27 A HN 0.534 nan 8.150 nan 0.000 0.449 28 R N -1.375 119.213 120.500 0.148 0.000 2.480 28 R HA 0.285 4.625 4.340 0.001 0.000 0.277 28 R C 1.059 177.500 176.300 0.235 0.000 1.008 28 R CA 0.470 56.694 56.100 0.206 0.000 1.090 28 R CB -0.035 30.462 30.300 0.329 0.000 1.234 28 R HN 0.630 nan 8.270 nan 0.000 0.549 29 G N 0.099 108.998 108.800 0.166 0.000 2.176 29 G HA2 -0.278 3.683 3.960 0.001 0.000 0.232 29 G HA3 -0.278 3.683 3.960 0.001 0.000 0.232 29 G C 0.193 175.180 174.900 0.145 0.000 0.986 29 G CA -0.092 45.094 45.100 0.144 0.000 0.643 29 G HN 0.491 nan 8.290 nan 0.000 0.522 30 A N 0.242 123.144 122.820 0.136 0.000 2.302 30 A HA 0.699 5.019 4.320 0.001 0.000 0.285 30 A C 0.414 177.999 177.584 0.001 0.000 1.105 30 A CA -0.257 51.815 52.037 0.058 0.000 0.816 30 A CB 0.575 19.529 19.000 -0.076 0.000 1.067 30 A HN 0.251 nan 8.150 nan 0.000 0.489 31 K N 1.501 121.891 120.400 -0.017 0.000 2.285 31 K HA 0.408 4.728 4.320 0.001 0.000 0.286 31 K C -1.087 175.395 176.600 -0.197 0.000 1.072 31 K CA -0.184 56.066 56.287 -0.063 0.000 0.913 31 K CB 1.120 33.630 32.500 0.017 0.000 1.067 31 K HN 0.421 nan 8.250 nan 0.000 0.479 32 V N 5.123 124.912 119.914 -0.208 0.000 2.427 32 V HA 0.325 4.445 4.120 0.001 0.000 0.286 32 V C -0.148 175.757 176.094 -0.316 0.000 1.034 32 V CA -0.892 61.271 62.300 -0.229 0.000 0.893 32 V CB 1.319 33.065 31.823 -0.128 0.000 0.982 32 V HN 0.530 nan 8.190 nan 0.000 0.452 33 I N 4.229 124.616 120.570 -0.304 0.000 2.405 33 I HA 0.560 4.730 4.170 0.001 0.000 0.280 33 I C 0.787 176.804 176.117 -0.166 0.000 1.027 33 I CA 0.323 61.453 61.300 -0.285 0.000 1.161 33 I CB 1.410 39.228 38.000 -0.303 0.000 1.300 33 I HN 0.683 nan 8.210 nan 0.000 0.463 34 G N 3.425 112.140 108.800 -0.141 0.000 2.425 34 G HA2 0.663 4.624 3.960 0.001 0.000 0.302 34 G HA3 0.663 4.624 3.960 0.001 0.000 0.302 34 G C -0.309 174.547 174.900 -0.073 0.000 1.159 34 G CA -0.311 44.739 45.100 -0.083 0.000 0.865 34 G HN 0.489 nan 8.290 nan 0.000 0.515 35 T N -2.089 112.440 114.554 -0.042 0.000 2.924 35 T HA 0.835 5.185 4.350 0.001 0.000 0.291 35 T C -0.233 174.457 174.700 -0.015 0.000 1.045 35 T CA -0.190 61.889 62.100 -0.034 0.000 1.015 35 T CB 2.104 70.951 68.868 -0.035 0.000 1.103 35 T HN 1.536 nan 8.240 nan 0.000 0.496 36 A N 0.723 123.534 122.820 -0.014 0.000 2.569 36 A HA 0.767 5.088 4.320 0.001 0.000 0.290 36 A C 1.042 178.622 177.584 -0.007 0.000 1.136 36 A CA -0.163 51.871 52.037 -0.004 0.000 0.710 36 A CB 0.918 19.919 19.000 0.001 0.000 1.303 36 A HN 1.285 nan 8.150 nan 0.000 0.413 37 T N -1.773 112.779 114.554 -0.003 0.000 3.054 37 T HA 0.189 4.540 4.350 0.001 0.000 0.259 37 T C 0.831 175.529 174.700 -0.004 0.000 1.092 37 T CA 1.189 63.286 62.100 -0.005 0.000 1.121 37 T CB -0.538 68.329 68.868 -0.003 0.000 0.912 37 T HN 1.358 nan 8.240 nan 0.000 0.489 38 S N 0.471 116.171 115.700 -0.001 0.000 2.578 38 S HA 0.499 4.969 4.470 0.001 0.000 0.301 38 S C 0.627 175.225 174.600 -0.003 0.000 1.091 38 S CA -0.941 57.258 58.200 -0.001 0.000 1.032 38 S CB 2.024 65.225 63.200 0.002 0.000 1.064 38 S HN 0.043 nan 8.310 nan 0.000 0.508 39 E N 1.732 121.930 120.200 -0.003 0.000 2.204 39 E HA -0.144 4.206 4.350 0.001 0.000 0.195 39 E C 1.292 177.889 176.600 -0.005 0.000 0.990 39 E CA 0.907 57.304 56.400 -0.005 0.000 0.821 39 E CB -0.385 29.313 29.700 -0.003 0.000 0.750 39 E HN 0.626 nan 8.360 nan 0.000 0.477 40 N N 0.717 119.417 118.700 -0.000 0.000 2.013 40 N HA -0.151 4.589 4.740 0.001 0.000 0.195 40 N C 2.071 177.583 175.510 0.003 0.000 1.051 40 N CA 1.554 54.605 53.050 0.003 0.000 0.851 40 N CB -0.931 37.561 38.487 0.007 0.000 1.044 40 N HN 0.250 nan 8.380 nan 0.000 0.422 41 G N 1.130 109.934 108.800 0.006 0.000 2.513 41 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 41 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 41 G C 1.725 176.619 174.900 -0.010 0.000 1.160 41 G CA 1.868 46.974 45.100 0.011 0.000 0.767 41 G HN 0.500 nan 8.290 nan 0.000 0.571 42 A N 0.169 122.977 122.820 -0.020 0.000 1.859 42 A HA -0.224 4.096 4.320 0.001 0.000 0.217 42 A C 2.357 179.905 177.584 -0.059 0.000 1.198 42 A CA 2.592 54.604 52.037 -0.041 0.000 0.629 42 A CB -0.717 18.266 19.000 -0.028 0.000 0.830 42 A HN 0.422 nan 8.150 nan 0.000 0.446 43 Q N -0.368 119.410 119.800 -0.036 0.000 2.096 43 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 43 Q C 2.089 178.062 176.000 -0.046 0.000 0.982 43 Q CA 2.361 58.142 55.803 -0.036 0.000 0.850 43 Q CB -0.697 28.032 28.738 -0.016 0.000 0.901 43 Q HN 0.600 nan 8.270 nan 0.000 0.422 44 A N -0.018 122.788 122.820 -0.023 0.000 1.902 44 A HA -0.160 4.160 4.320 0.001 0.000 0.217 44 A C 2.164 179.709 177.584 -0.065 0.000 1.181 44 A CA 1.552 53.596 52.037 0.010 0.000 0.623 44 A CB -0.764 18.273 19.000 0.061 0.000 0.818 44 A HN 0.473 nan 8.150 nan 0.000 0.443 45 I N -0.464 119.999 120.570 -0.179 0.000 2.226 45 I HA -0.232 3.938 4.170 0.001 0.000 0.245 45 I C 2.710 178.411 176.117 -0.693 0.000 1.100 45 I CA 1.463 62.397 61.300 -0.611 0.000 1.374 45 I CB -0.276 37.522 38.000 -0.337 0.000 1.057 45 I HN 0.230 nan 8.210 nan 0.000 0.413 46 S N 0.377 115.888 115.700 -0.315 0.000 2.383 46 S HA -0.197 4.274 4.470 0.001 0.000 0.229 46 S C 1.575 176.076 174.600 -0.166 0.000 1.030 46 S CA 1.461 59.537 58.200 -0.206 0.000 1.002 46 S CB -0.320 62.823 63.200 -0.095 0.000 0.829 46 S HN 0.438 nan 8.310 nan 0.000 0.467 47 D N 0.659 120.986 120.400 -0.122 0.000 2.097 47 D HA -0.109 4.532 4.640 0.001 0.000 0.195 47 D C 1.848 178.157 176.300 0.016 0.000 0.989 47 D CA 1.300 55.282 54.000 -0.031 0.000 0.827 47 D CB -0.466 40.342 40.800 0.014 0.000 0.966 47 D HN 0.698 nan 8.370 nan 0.000 0.456 48 Y N 0.269 120.572 120.300 0.005 0.000 2.439 48 Y HA 0.142 4.692 4.550 0.001 0.000 0.292 48 Y C 1.957 177.859 175.900 0.004 0.000 1.130 48 Y CA 0.451 58.553 58.100 0.004 0.000 1.254 48 Y CB -0.861 37.599 38.460 0.001 0.000 1.000 48 Y HN -0.094 nan 8.280 nan 0.000 0.554 49 L N 0.102 121.246 121.223 -0.131 0.000 2.270 49 L HA 0.197 4.537 4.340 0.001 0.000 0.210 49 L C 2.124 178.999 176.870 0.007 0.000 1.104 49 L CA 0.665 55.484 54.840 -0.034 0.000 0.804 49 L CB -0.833 41.105 42.059 -0.202 0.000 0.937 49 L HN 0.603 nan 8.230 nan 0.000 0.450 50 G N 0.559 109.352 108.800 -0.012 0.000 2.629 50 G HA2 -0.462 3.498 3.960 0.001 0.000 0.313 50 G HA3 -0.462 3.498 3.960 0.001 0.000 0.313 50 G C 0.850 175.765 174.900 0.026 0.000 1.217 50 G CA 0.487 45.596 45.100 0.015 0.000 0.994 50 G HN 0.412 nan 8.290 nan 0.000 0.549 51 A N 0.124 122.967 122.820 0.040 0.000 2.251 51 A HA 0.254 4.574 4.320 0.001 0.000 0.209 51 A C 1.941 179.569 177.584 0.073 0.000 1.187 51 A CA 1.552 53.622 52.037 0.055 0.000 0.823 51 A CB -0.265 18.762 19.000 0.045 0.000 0.846 51 A HN 0.536 nan 8.150 nan 0.000 0.486 52 N N 0.053 118.786 118.700 0.056 0.000 2.416 52 N HA 0.098 4.838 4.740 0.001 0.000 0.177 52 N C 0.928 176.453 175.510 0.025 0.000 1.036 52 N CA 1.209 54.288 53.050 0.050 0.000 0.901 52 N CB 0.456 38.968 38.487 0.041 0.000 0.976 52 N HN 0.511 nan 8.380 nan 0.000 0.444 53 G N -0.607 108.199 108.800 0.010 0.000 2.677 53 G HA2 0.463 4.423 3.960 0.001 0.000 0.283 53 G HA3 0.463 4.423 3.960 0.001 0.000 0.283 53 G C -1.595 173.296 174.900 -0.016 0.000 1.221 53 G CA -0.385 44.666 45.100 -0.081 0.000 0.851 53 G HN 0.029 nan 8.290 nan 0.000 0.504 54 K N -1.157 119.172 120.400 -0.118 0.000 2.575 54 K HA 0.587 4.907 4.320 0.001 0.000 0.279 54 K C -0.912 175.618 176.600 -0.115 0.000 0.969 54 K CA -0.504 55.763 56.287 -0.035 0.000 0.868 54 K CB 1.987 34.589 32.500 0.169 0.000 1.457 54 K HN 0.958 nan 8.250 nan 0.000 0.426 55 G N 2.621 111.363 108.800 -0.096 0.000 2.379 55 G HA2 0.659 4.620 3.960 0.001 0.000 0.327 55 G HA3 0.659 4.620 3.960 0.001 0.000 0.327 55 G C -1.219 173.650 174.900 -0.051 0.000 1.145 55 G CA -0.613 44.424 45.100 -0.106 0.000 0.905 55 G HN 0.387 nan 8.290 nan 0.000 0.466 56 L N 1.533 122.728 121.223 -0.046 0.000 2.388 56 L HA 0.505 4.846 4.340 0.001 0.000 0.264 56 L C -0.016 176.840 176.870 -0.024 0.000 0.998 56 L CA -0.915 53.911 54.840 -0.024 0.000 0.817 56 L CB 2.745 44.795 42.059 -0.015 0.000 1.338 56 L HN 0.523 nan 8.230 nan 0.000 0.414 57 M N 3.688 123.278 119.600 -0.016 0.000 2.185 57 M HA 0.504 4.984 4.480 0.001 0.000 0.357 57 M C -1.547 174.743 176.300 -0.016 0.000 1.260 57 M CA -0.189 55.103 55.300 -0.014 0.000 1.124 57 M CB 1.025 33.619 32.600 -0.010 0.000 1.600 57 M HN 0.493 nan 8.290 nan 0.000 0.467 58 L N 5.696 126.909 121.223 -0.017 0.000 2.472 58 L HA 0.546 4.886 4.340 0.001 0.000 0.260 58 L C -1.795 175.063 176.870 -0.020 0.000 0.963 58 L CA -0.325 54.502 54.840 -0.021 0.000 0.829 58 L CB 2.243 44.285 42.059 -0.027 0.000 1.348 58 L HN 0.794 nan 8.230 nan 0.000 0.408 59 N N 2.888 121.576 118.700 -0.021 0.000 2.524 59 N HA 0.228 4.968 4.740 0.001 0.000 0.261 59 N C 0.649 176.142 175.510 -0.027 0.000 0.998 59 N CA -0.120 52.918 53.050 -0.020 0.000 0.915 59 N CB 1.864 40.341 38.487 -0.016 0.000 1.187 59 N HN 0.639 nan 8.380 nan 0.000 0.507 60 V N 1.524 121.418 119.914 -0.032 0.000 3.186 60 V HA -0.066 4.054 4.120 0.001 0.000 0.270 60 V C 1.616 177.685 176.094 -0.041 0.000 1.149 60 V CA 1.985 64.259 62.300 -0.043 0.000 1.160 60 V CB -1.369 30.424 31.823 -0.050 0.000 0.758 60 V HN 0.745 nan 8.190 nan 0.000 0.516 61 T N -4.025 110.511 114.554 -0.030 0.000 3.040 61 T HA 0.132 4.482 4.350 0.001 0.000 0.250 61 T C 0.591 175.281 174.700 -0.016 0.000 1.058 61 T CA 0.355 62.441 62.100 -0.024 0.000 0.988 61 T CB -0.046 68.810 68.868 -0.020 0.000 0.993 61 T HN 0.487 nan 8.240 nan 0.000 0.519 62 D N 2.283 122.672 120.400 -0.019 0.000 2.443 62 D HA 0.327 4.968 4.640 0.001 0.000 0.221 62 D C -1.909 174.379 176.300 -0.020 0.000 1.097 62 D CA -2.410 51.581 54.000 -0.015 0.000 0.865 62 D CB 2.002 42.794 40.800 -0.013 0.000 1.034 62 D HN -0.025 nan 8.370 nan 0.000 0.511 63 P HA -0.181 nan 4.420 nan 0.000 0.217 63 P C 0.978 178.264 177.300 -0.024 0.000 1.148 63 P CA 1.432 64.517 63.100 -0.025 0.000 0.834 63 P CB 0.350 32.042 31.700 -0.013 0.000 0.783 64 A N -0.954 121.857 122.820 -0.016 0.000 1.873 64 A HA -0.174 4.146 4.320 0.001 0.000 0.215 64 A C 2.523 180.097 177.584 -0.016 0.000 1.186 64 A CA 2.106 54.135 52.037 -0.013 0.000 0.616 64 A CB -1.609 17.386 19.000 -0.008 0.000 0.823 64 A HN 0.204 nan 8.150 nan 0.000 0.442 65 S N -0.404 115.286 115.700 -0.017 0.000 2.382 65 S HA -0.131 4.339 4.470 0.001 0.000 0.228 65 S C 1.903 176.489 174.600 -0.023 0.000 1.027 65 S CA 1.470 59.660 58.200 -0.018 0.000 0.991 65 S CB -0.578 62.611 63.200 -0.018 0.000 0.823 65 S HN 0.469 nan 8.310 nan 0.000 0.469 66 I N 1.088 121.640 120.570 -0.031 0.000 2.179 66 I HA -0.167 4.004 4.170 0.001 0.000 0.242 66 I C 2.655 178.750 176.117 -0.036 0.000 1.088 66 I CA 1.504 62.779 61.300 -0.041 0.000 1.357 66 I CB -0.483 37.481 38.000 -0.058 0.000 1.051 66 I HN 0.390 nan 8.210 nan 0.000 0.409 67 E N 0.419 120.599 120.200 -0.033 0.000 2.012 67 E HA -0.272 4.078 4.350 0.001 0.000 0.197 67 E C 2.271 178.861 176.600 -0.017 0.000 1.007 67 E CA 1.903 58.288 56.400 -0.026 0.000 0.816 67 E CB -0.224 29.463 29.700 -0.021 0.000 0.762 67 E HN 0.352 nan 8.360 nan 0.000 0.451 68 S N 0.332 116.024 115.700 -0.014 0.000 2.368 68 S HA -0.195 4.276 4.470 0.001 0.000 0.226 68 S C 2.173 176.770 174.600 -0.004 0.000 1.044 68 S CA 1.652 59.847 58.200 -0.008 0.000 1.062 68 S CB -0.382 62.813 63.200 -0.008 0.000 0.931 68 S HN 0.121 nan 8.310 nan 0.000 0.440 69 V N 1.817 121.725 119.914 -0.009 0.000 2.343 69 V HA -0.133 3.988 4.120 0.001 0.000 0.247 69 V C 2.507 178.601 176.094 0.000 0.000 1.051 69 V CA 1.984 64.281 62.300 -0.006 0.000 1.036 69 V CB -0.687 31.126 31.823 -0.017 0.000 0.654 69 V HN 0.499 nan 8.190 nan 0.000 0.451 70 L N -0.429 120.789 121.223 -0.008 0.000 2.083 70 L HA -0.222 4.118 4.340 0.001 0.000 0.209 70 L C 2.558 179.436 176.870 0.012 0.000 1.083 70 L CA 1.787 56.625 54.840 -0.003 0.000 0.752 70 L CB -0.487 41.563 42.059 -0.016 0.000 0.899 70 L HN 0.416 nan 8.230 nan 0.000 0.433 71 E N 0.410 120.615 120.200 0.007 0.000 2.038 71 E HA -0.259 4.091 4.350 0.001 0.000 0.195 71 E C 2.143 178.757 176.600 0.023 0.000 1.000 71 E CA 1.439 57.846 56.400 0.011 0.000 0.803 71 E CB 0.132 29.834 29.700 0.004 0.000 0.750 71 E HN 0.351 nan 8.360 nan 0.000 0.448 72 K N -0.045 120.372 120.400 0.029 0.000 2.209 72 K HA -0.118 4.203 4.320 0.001 0.000 0.204 72 K C 2.111 178.768 176.600 0.095 0.000 1.048 72 K CA 1.039 57.354 56.287 0.045 0.000 0.940 72 K CB -0.039 32.486 32.500 0.043 0.000 0.729 72 K HN 0.277 nan 8.250 nan 0.000 0.451 73 I N 0.664 121.298 120.570 0.106 0.000 2.333 73 I HA -0.197 3.973 4.170 0.001 0.000 0.246 73 I C 2.261 178.481 176.117 0.171 0.000 1.106 73 I CA 0.935 62.346 61.300 0.185 0.000 1.411 73 I CB -0.173 37.877 38.000 0.083 0.000 1.082 73 I HN 0.101 nan 8.210 nan 0.000 0.420 74 R N 0.938 121.490 120.500 0.087 0.000 2.115 74 R HA -0.082 4.258 4.340 0.001 0.000 0.230 74 R C 2.343 178.670 176.300 0.044 0.000 1.111 74 R CA 1.369 57.506 56.100 0.063 0.000 0.976 74 R CB -0.337 29.983 30.300 0.033 0.000 0.870 74 R HN 0.356 nan 8.270 nan 0.000 0.445 75 A N 0.949 123.788 122.820 0.031 0.000 1.874 75 A HA -0.146 4.174 4.320 0.001 0.000 0.214 75 A C 1.949 179.500 177.584 -0.055 0.000 1.189 75 A CA 1.098 53.131 52.037 -0.007 0.000 0.615 75 A CB -0.155 18.839 19.000 -0.010 0.000 0.830 75 A HN 0.317 nan 8.150 nan 0.000 0.443 76 E N -2.479 117.673 120.200 -0.079 0.000 2.340 76 E HA 0.067 4.418 4.350 0.001 0.000 0.194 76 E C 0.958 177.210 176.600 -0.581 0.000 0.996 76 E CA 0.527 56.729 56.400 -0.331 0.000 0.869 76 E CB 0.085 29.537 29.700 -0.414 0.000 0.835 76 E HN 0.611 nan 8.360 nan 0.000 0.493 77 F N -1.060 118.884 119.950 -0.011 0.000 2.421 77 F HA 0.442 4.969 4.527 0.001 0.000 0.270 77 F C 1.067 176.863 175.800 -0.005 0.000 0.894 77 F CA 0.356 58.351 58.000 -0.009 0.000 1.128 77 F CB 1.082 40.075 39.000 -0.011 0.000 1.011 77 F HN 0.108 nan 8.300 nan 0.000 0.788 78 G N 0.076 108.992 108.800 0.194 0.000 2.302 78 G HA2 0.057 4.018 3.960 0.001 0.000 0.276 78 G HA3 0.057 4.018 3.960 0.001 0.000 0.276 78 G C -1.544 173.407 174.900 0.084 0.000 1.316 78 G CA -1.120 44.043 45.100 0.104 0.000 0.988 78 G HN -0.148 nan 8.290 nan 0.000 0.479 79 E N -0.259 119.975 120.200 0.056 0.000 2.373 79 E HA 0.397 4.748 4.350 0.001 0.000 0.267 79 E C 0.493 177.114 176.600 0.034 0.000 1.032 79 E CA -0.298 56.126 56.400 0.039 0.000 0.889 79 E CB 1.574 31.294 29.700 0.033 0.000 0.984 79 E HN 0.478 nan 8.360 nan 0.000 0.425 80 V N 4.131 124.055 119.914 0.017 0.000 2.470 80 V HA -0.026 4.094 4.120 0.001 0.000 0.276 80 V C 1.029 177.133 176.094 0.017 0.000 1.040 80 V CA 0.201 62.502 62.300 0.001 0.000 1.008 80 V CB 0.703 32.515 31.823 -0.018 0.000 0.990 80 V HN 0.568 nan 8.190 nan 0.000 0.477 81 D N 3.791 124.206 120.400 0.025 0.000 2.324 81 D HA 0.227 4.868 4.640 0.001 0.000 0.212 81 D C 0.396 176.723 176.300 0.046 0.000 0.984 81 D CA 0.933 54.974 54.000 0.068 0.000 0.885 81 D CB 0.974 41.838 40.800 0.107 0.000 0.996 81 D HN 0.411 nan 8.370 nan 0.000 0.505 82 I N 1.666 122.233 120.570 -0.005 0.000 2.447 82 I HA 0.206 4.376 4.170 0.001 0.000 0.287 82 I C -1.182 174.899 176.117 -0.060 0.000 1.023 82 I CA -0.908 60.369 61.300 -0.039 0.000 1.083 82 I CB 2.650 40.594 38.000 -0.094 0.000 1.245 82 I HN -0.201 nan 8.210 nan 0.000 0.434 83 L N 8.545 129.740 121.223 -0.047 0.000 2.313 83 L HA 0.608 4.949 4.340 0.001 0.000 0.283 83 L C -0.962 175.880 176.870 -0.047 0.000 1.013 83 L CA -0.346 54.466 54.840 -0.047 0.000 0.816 83 L CB 1.641 43.681 42.059 -0.031 0.000 1.236 83 L HN 0.321 nan 8.230 nan 0.000 0.419 84 V N 5.441 125.322 119.914 -0.055 0.000 2.325 84 V HA 0.415 4.535 4.120 0.001 0.000 0.280 84 V C -0.358 175.711 176.094 -0.041 0.000 1.016 84 V CA -0.768 61.503 62.300 -0.047 0.000 0.818 84 V CB 1.064 32.854 31.823 -0.055 0.000 1.019 84 V HN 0.719 nan 8.190 nan 0.000 0.434 85 N N 4.697 123.375 118.700 -0.036 0.000 2.415 85 N HA 0.115 4.856 4.740 0.001 0.000 0.250 85 N C 0.653 176.141 175.510 -0.037 0.000 1.127 85 N CA 0.091 53.115 53.050 -0.042 0.000 0.945 85 N CB 0.809 39.266 38.487 -0.050 0.000 1.196 85 N HN 0.719 nan 8.380 nan 0.000 0.499 86 N N 1.021 119.703 118.700 -0.030 0.000 2.159 86 N HA 0.015 4.756 4.740 0.001 0.000 0.217 86 N C -0.381 175.122 175.510 -0.011 0.000 1.223 86 N CA -0.277 52.763 53.050 -0.018 0.000 0.896 86 N CB 0.691 39.172 38.487 -0.010 0.000 1.064 86 N HN 0.377 nan 8.380 nan 0.000 0.518 87 A N 0.526 123.334 122.820 -0.020 0.000 2.477 87 A HA 0.595 4.915 4.320 0.001 0.000 0.246 87 A C 0.526 178.103 177.584 -0.012 0.000 1.078 87 A CA 0.498 52.527 52.037 -0.014 0.000 0.770 87 A CB 0.193 19.178 19.000 -0.024 0.000 1.011 87 A HN 0.344 nan 8.150 nan 0.000 0.494 88 G N 0.407 109.213 108.800 0.010 0.000 2.489 88 G HA2 0.562 4.523 3.960 0.001 0.000 0.291 88 G HA3 0.562 4.523 3.960 0.001 0.000 0.291 88 G C -0.857 174.081 174.900 0.063 0.000 1.487 88 G CA -0.055 45.064 45.100 0.032 0.000 0.795 88 G HN 1.524 nan 8.290 nan 0.000 0.513 89 I N -2.426 118.198 120.570 0.091 0.000 3.467 89 I HA 0.973 5.143 4.170 0.001 0.000 0.314 89 I C -0.410 175.769 176.117 0.104 0.000 1.177 89 I CA -1.179 60.163 61.300 0.069 0.000 0.943 89 I CB 2.266 40.283 38.000 0.028 0.000 1.338 89 I HN 0.783 nan 8.210 nan 0.000 0.482 90 T N -0.235 114.320 114.554 0.002 0.000 2.916 90 T HA 0.611 4.962 4.350 0.001 0.000 0.298 90 T C -0.462 174.214 174.700 -0.041 0.000 1.031 90 T CA -0.844 61.212 62.100 -0.073 0.000 0.993 90 T CB 2.015 70.709 68.868 -0.290 0.000 1.045 90 T HN 0.696 nan 8.240 nan 0.000 0.454 91 R N 2.231 122.722 120.500 -0.014 0.000 2.674 91 R HA 0.274 4.614 4.340 0.001 0.000 0.270 91 R C -1.148 175.160 176.300 0.014 0.000 1.492 91 R CA -0.616 55.488 56.100 0.006 0.000 1.624 91 R CB 0.258 30.576 30.300 0.030 0.000 1.307 91 R HN 0.718 nan 8.270 nan 0.000 0.683 92 D N 1.502 121.889 120.400 -0.022 0.000 2.449 92 D HA 0.144 4.785 4.640 0.001 0.000 0.236 92 D C 0.196 176.505 176.300 0.016 0.000 1.149 92 D CA 1.032 55.025 54.000 -0.012 0.000 0.878 92 D CB 0.536 41.309 40.800 -0.044 0.000 1.198 92 D HN 0.087 nan 8.370 nan 0.000 0.446 93 N N 0.318 119.038 118.700 0.032 0.000 4.919 93 N HA 0.049 4.789 4.740 0.001 0.000 0.180 93 N C -1.164 174.374 175.510 0.046 0.000 1.062 93 N CA -0.532 52.539 53.050 0.036 0.000 1.028 93 N CB 0.651 39.163 38.487 0.043 0.000 1.574 93 N HN 0.186 nan 8.380 nan 0.000 0.679 94 L N 2.182 123.426 121.223 0.034 0.000 2.483 94 L HA 0.058 4.398 4.340 0.001 0.000 0.276 94 L C 2.091 178.983 176.870 0.037 0.000 1.213 94 L CA -0.374 54.486 54.840 0.034 0.000 0.843 94 L CB 0.335 42.407 42.059 0.023 0.000 1.107 94 L HN 0.599 nan 8.230 nan 0.000 0.487 95 L N 3.150 124.394 121.223 0.036 0.000 2.034 95 L HA -0.283 4.057 4.340 0.001 0.000 0.217 95 L C 2.222 179.097 176.870 0.008 0.000 1.077 95 L CA 2.094 56.949 54.840 0.025 0.000 0.769 95 L CB -0.402 41.661 42.059 0.008 0.000 0.890 95 L HN 0.741 nan 8.230 nan 0.000 0.435 96 M N -0.824 118.779 119.600 0.004 0.000 2.358 96 M HA -0.144 4.336 4.480 0.001 0.000 0.264 96 M C 1.993 178.295 176.300 0.004 0.000 1.064 96 M CA 1.606 56.905 55.300 -0.002 0.000 1.093 96 M CB -0.372 32.227 32.600 -0.001 0.000 1.401 96 M HN 0.198 nan 8.290 nan 0.000 0.440 97 R N -1.597 118.911 120.500 0.013 0.000 2.397 97 R HA 0.270 4.611 4.340 0.001 0.000 0.241 97 R C 0.170 176.487 176.300 0.027 0.000 0.914 97 R CA -0.217 55.893 56.100 0.017 0.000 1.071 97 R CB 0.039 30.349 30.300 0.016 0.000 1.116 97 R HN 0.318 nan 8.270 nan 0.000 0.524 98 M N 2.331 121.953 119.600 0.036 0.000 2.184 98 M HA 0.106 4.587 4.480 0.001 0.000 0.351 98 M C -0.351 175.984 176.300 0.059 0.000 1.395 98 M CA 0.164 55.501 55.300 0.063 0.000 1.117 98 M CB 0.486 33.143 32.600 0.096 0.000 1.708 98 M HN -0.231 nan 8.290 nan 0.000 0.468 99 K N 3.584 124.025 120.400 0.067 0.000 2.237 99 K HA 0.063 4.383 4.320 0.001 0.000 0.270 99 K C 0.148 176.805 176.600 0.096 0.000 1.015 99 K CA -0.219 56.104 56.287 0.061 0.000 0.949 99 K CB 0.649 33.181 32.500 0.053 0.000 0.976 99 K HN 0.647 nan 8.250 nan 0.000 0.472 100 D N 1.709 122.155 120.400 0.077 0.000 2.149 100 D HA -0.198 4.443 4.640 0.001 0.000 0.198 100 D C 1.723 178.115 176.300 0.154 0.000 0.990 100 D CA 1.492 55.556 54.000 0.108 0.000 0.839 100 D CB 0.240 41.077 40.800 0.061 0.000 0.948 100 D HN 0.689 nan 8.370 nan 0.000 0.460 101 E N 0.833 121.095 120.200 0.103 0.000 2.150 101 E HA -0.175 4.175 4.350 0.001 0.000 0.193 101 E C 1.460 178.116 176.600 0.093 0.000 0.985 101 E CA 0.854 57.306 56.400 0.087 0.000 0.814 101 E CB -0.309 29.424 29.700 0.055 0.000 0.752 101 E HN 0.330 nan 8.360 nan 0.000 0.466 102 E N 0.168 120.434 120.200 0.110 0.000 2.208 102 E HA -0.125 4.225 4.350 0.001 0.000 0.193 102 E C 1.705 178.389 176.600 0.141 0.000 0.988 102 E CA 0.802 57.264 56.400 0.103 0.000 0.828 102 E CB -0.232 29.528 29.700 0.100 0.000 0.763 102 E HN 0.514 nan 8.360 nan 0.000 0.478 103 W N 2.192 123.502 121.300 0.016 0.000 2.444 103 W HA -0.063 4.597 4.660 0.000 0.000 0.308 103 W C 1.417 177.944 176.519 0.013 0.000 1.183 103 W CA 0.794 58.149 57.345 0.017 0.000 1.340 103 W CB -0.254 29.212 29.460 0.011 0.000 1.138 103 W HN -0.011 nan 8.180 nan 0.000 0.510 104 N N 1.321 120.112 118.700 0.152 0.000 2.104 104 N HA -0.199 4.541 4.740 0.001 0.000 0.190 104 N C 1.061 176.530 175.510 -0.068 0.000 1.024 104 N CA 2.115 55.183 53.050 0.030 0.000 0.853 104 N CB -0.947 37.610 38.487 0.116 0.000 1.008 104 N HN 0.197 nan 8.380 nan 0.000 0.424 105 D N 0.970 121.351 120.400 -0.033 0.000 2.117 105 D HA -0.050 4.590 4.640 0.001 0.000 0.198 105 D C 2.077 178.326 176.300 -0.084 0.000 0.982 105 D CA 0.342 54.317 54.000 -0.041 0.000 0.828 105 D CB -0.157 40.637 40.800 -0.009 0.000 0.967 105 D HN 0.151 nan 8.370 nan 0.000 0.464 106 I N 1.243 121.742 120.570 -0.118 0.000 2.179 106 I HA -0.213 3.957 4.170 0.001 0.000 0.242 106 I C 2.314 178.290 176.117 -0.236 0.000 1.088 106 I CA 0.783 61.998 61.300 -0.142 0.000 1.357 106 I CB -0.643 37.270 38.000 -0.145 0.000 1.051 106 I HN 0.013 nan 8.210 nan 0.000 0.409 107 I N 0.530 120.873 120.570 -0.379 0.000 2.179 107 I HA -0.224 3.946 4.170 0.001 0.000 0.242 107 I C 2.554 178.546 176.117 -0.208 0.000 1.088 107 I CA 1.330 62.406 61.300 -0.374 0.000 1.357 107 I CB -1.328 36.379 38.000 -0.489 0.000 1.051 107 I HN 0.237 nan 8.210 nan 0.000 0.409 108 E N 0.597 120.707 120.200 -0.149 0.000 2.077 108 E HA -0.153 4.197 4.350 0.001 0.000 0.193 108 E C 2.220 178.772 176.600 -0.081 0.000 0.989 108 E CA 1.725 58.073 56.400 -0.087 0.000 0.800 108 E CB -0.236 29.433 29.700 -0.052 0.000 0.746 108 E HN 0.439 nan 8.360 nan 0.000 0.452 109 T N 1.035 115.539 114.554 -0.083 0.000 2.937 109 T HA -0.008 4.342 4.350 0.001 0.000 0.260 109 T C 1.489 176.139 174.700 -0.083 0.000 1.051 109 T CA 0.930 62.989 62.100 -0.067 0.000 1.141 109 T CB -0.030 68.812 68.868 -0.043 0.000 0.879 109 T HN 0.037 nan 8.240 nan 0.000 0.459 110 N N 0.443 119.076 118.700 -0.111 0.000 2.387 110 N HA 0.178 4.918 4.740 0.001 0.000 0.176 110 N C 1.349 176.755 175.510 -0.175 0.000 1.022 110 N CA 0.299 53.266 53.050 -0.138 0.000 0.883 110 N CB -0.083 38.304 38.487 -0.166 0.000 1.019 110 N HN 0.157 nan 8.380 nan 0.000 0.435 111 L N -0.190 120.922 121.223 -0.186 0.000 2.379 111 L HA 0.297 4.637 4.340 0.001 0.000 0.190 111 L C 1.765 178.522 176.870 -0.189 0.000 1.111 111 L CA 1.246 55.968 54.840 -0.197 0.000 0.820 111 L CB -0.940 41.000 42.059 -0.198 0.000 1.046 111 L HN -0.092 nan 8.230 nan 0.000 0.485 112 S N 0.181 115.800 115.700 -0.135 0.000 2.387 112 S HA -0.214 4.257 4.470 0.001 0.000 0.230 112 S C 2.046 176.618 174.600 -0.046 0.000 1.035 112 S CA 1.533 59.698 58.200 -0.059 0.000 1.014 112 S CB -0.697 62.490 63.200 -0.022 0.000 0.836 112 S HN 0.749 nan 8.310 nan 0.000 0.466 113 S N 1.666 117.311 115.700 -0.093 0.000 2.383 113 S HA -0.104 4.366 4.470 0.001 0.000 0.229 113 S C 1.864 176.373 174.600 -0.151 0.000 1.030 113 S CA 1.323 59.462 58.200 -0.101 0.000 1.002 113 S CB -0.891 62.253 63.200 -0.093 0.000 0.829 113 S HN 0.337 nan 8.310 nan 0.000 0.467 114 V N 1.401 121.184 119.914 -0.218 0.000 2.407 114 V HA -0.108 4.013 4.120 0.001 0.000 0.248 114 V C 2.157 177.979 176.094 -0.454 0.000 1.055 114 V CA 2.028 64.137 62.300 -0.319 0.000 1.049 114 V CB -1.203 30.373 31.823 -0.412 0.000 0.662 114 V HN 0.586 nan 8.190 nan 0.000 0.455 115 F N 1.633 121.184 119.950 -0.665 0.000 2.113 115 F HA -0.108 4.420 4.527 0.000 0.000 0.297 115 F C 2.540 178.246 175.800 -0.156 0.000 1.103 115 F CA 1.610 59.303 58.000 -0.510 0.000 1.248 115 F CB -0.445 38.346 39.000 -0.349 0.000 0.999 115 F HN -0.072 nan 8.300 nan 0.000 0.475 116 R N 0.391 120.611 120.500 -0.467 0.000 2.083 116 R HA -0.144 4.196 4.340 0.001 0.000 0.237 116 R C 2.349 178.456 176.300 -0.323 0.000 1.137 116 R CA 2.065 57.865 56.100 -0.501 0.000 0.951 116 R CB -0.788 29.376 30.300 -0.227 0.000 0.851 116 R HN 0.376 nan 8.270 nan 0.000 0.434 117 L N -0.045 121.055 121.223 -0.206 0.000 2.072 117 L HA -0.118 4.222 4.340 0.001 0.000 0.205 117 L C 2.379 179.190 176.870 -0.099 0.000 1.079 117 L CA 1.057 55.818 54.840 -0.132 0.000 0.752 117 L CB -0.210 41.790 42.059 -0.098 0.000 0.906 117 L HN 0.151 nan 8.230 nan 0.000 0.436 118 S N -0.286 115.373 115.700 -0.067 0.000 2.368 118 S HA -0.239 4.231 4.470 0.001 0.000 0.225 118 S C 1.936 176.537 174.600 0.003 0.000 1.030 118 S CA 1.458 59.681 58.200 0.039 0.000 0.999 118 S CB -0.203 63.150 63.200 0.256 0.000 0.844 118 S HN 0.325 nan 8.310 nan 0.000 0.459 119 K N 1.519 121.867 120.400 -0.086 0.000 2.097 119 K HA -0.033 4.287 4.320 0.001 0.000 0.206 119 K C 2.084 178.618 176.600 -0.110 0.000 1.049 119 K CA 1.185 57.397 56.287 -0.126 0.000 0.933 119 K CB -0.323 31.956 32.500 -0.369 0.000 0.717 119 K HN 0.306 nan 8.250 nan 0.000 0.442 120 A N 0.721 123.462 122.820 -0.131 0.000 2.067 120 A HA -0.055 4.265 4.320 0.001 0.000 0.219 120 A C 1.871 179.423 177.584 -0.053 0.000 1.158 120 A CA 1.466 53.448 52.037 -0.092 0.000 0.661 120 A CB -0.208 18.732 19.000 -0.100 0.000 0.801 120 A HN 0.308 nan 8.150 nan 0.000 0.452 121 V N -4.774 115.115 119.914 -0.041 0.000 3.528 121 V HA 0.191 4.311 4.120 0.001 0.000 0.294 121 V C 1.828 177.915 176.094 -0.012 0.000 1.404 121 V CA 0.948 63.234 62.300 -0.023 0.000 1.065 121 V CB -0.260 31.550 31.823 -0.022 0.000 0.904 121 V HN 0.249 nan 8.190 nan 0.000 0.435 122 M N 1.461 121.053 119.600 -0.012 0.000 2.059 122 M HA -0.025 4.455 4.480 0.001 0.000 0.259 122 M C 2.311 178.610 176.300 -0.002 0.000 1.072 122 M CA 2.108 57.405 55.300 -0.005 0.000 1.117 122 M CB -0.715 31.885 32.600 0.000 0.000 1.320 122 M HN 0.250 nan 8.290 nan 0.000 0.408 123 R N -0.547 119.951 120.500 -0.003 0.000 2.112 123 R HA -0.222 4.119 4.340 0.001 0.000 0.242 123 R C 2.112 178.416 176.300 0.006 0.000 1.137 123 R CA 1.914 58.015 56.100 0.001 0.000 0.944 123 R CB -0.978 29.321 30.300 -0.001 0.000 0.857 123 R HN 0.567 nan 8.270 nan 0.000 0.435 124 A N 0.672 123.497 122.820 0.007 0.000 1.902 124 A HA -0.178 4.142 4.320 0.001 0.000 0.217 124 A C 2.200 179.798 177.584 0.023 0.000 1.181 124 A CA 1.439 53.485 52.037 0.015 0.000 0.623 124 A CB -0.402 18.608 19.000 0.016 0.000 0.818 124 A HN 0.235 nan 8.150 nan 0.000 0.443 125 M N -1.297 118.315 119.600 0.020 0.000 2.086 125 M HA -0.152 4.328 4.480 0.001 0.000 0.261 125 M C 2.415 178.730 176.300 0.024 0.000 1.067 125 M CA 1.779 57.095 55.300 0.027 0.000 1.116 125 M CB -0.392 32.212 32.600 0.006 0.000 1.348 125 M HN 0.425 nan 8.290 nan 0.000 0.407 126 M N -0.434 119.173 119.600 0.012 0.000 2.159 126 M HA -0.222 4.258 4.480 0.001 0.000 0.263 126 M C 2.032 178.343 176.300 0.018 0.000 1.063 126 M CA 1.506 56.812 55.300 0.010 0.000 1.110 126 M CB -0.413 32.189 32.600 0.003 0.000 1.374 126 M HN 0.150 nan 8.290 nan 0.000 0.411 127 K N 0.418 120.830 120.400 0.020 0.000 2.057 127 K HA -0.115 4.206 4.320 0.001 0.000 0.206 127 K C 1.748 178.366 176.600 0.030 0.000 1.050 127 K CA 1.143 57.442 56.287 0.021 0.000 0.935 127 K CB -0.205 32.306 32.500 0.018 0.000 0.715 127 K HN 0.364 nan 8.250 nan 0.000 0.439 128 K N 0.707 121.132 120.400 0.042 0.000 2.504 128 K HA 0.021 4.342 4.320 0.001 0.000 0.195 128 K C -0.095 176.554 176.600 0.080 0.000 1.036 128 K CA 0.113 56.435 56.287 0.058 0.000 0.984 128 K CB 0.057 32.602 32.500 0.076 0.000 0.788 128 K HN 0.130 nan 8.250 nan 0.000 0.488 129 R N 0.952 121.492 120.500 0.066 0.000 3.416 129 R HA -0.205 4.135 4.340 0.001 0.000 0.263 129 R C -0.477 175.901 176.300 0.129 0.000 1.053 129 R CA 0.705 56.846 56.100 0.067 0.000 0.705 129 R CB -2.190 28.142 30.300 0.054 0.000 1.124 129 R HN 0.408 nan 8.270 nan 0.000 0.444 130 H N -1.520 117.555 119.070 0.007 0.000 3.114 130 H HA 0.485 5.042 4.556 0.001 0.000 0.325 130 H C -0.666 174.669 175.328 0.011 0.000 1.206 130 H CA 0.430 56.484 56.048 0.010 0.000 1.316 130 H CB 1.941 31.712 29.762 0.013 0.000 1.981 130 H HN 0.337 nan 8.280 nan 0.000 0.527 131 G N 3.019 111.506 108.800 -0.523 0.000 2.338 131 G HA2 0.408 4.368 3.960 0.001 0.000 0.295 131 G HA3 0.408 4.368 3.960 0.001 0.000 0.295 131 G C -1.950 172.804 174.900 -0.243 0.000 1.461 131 G CA -0.901 44.075 45.100 -0.207 0.000 0.817 131 G HN 0.453 nan 8.290 nan 0.000 0.556 132 R N -0.072 120.370 120.500 -0.096 0.000 2.538 132 R HA 0.544 4.884 4.340 0.001 0.000 0.292 132 R C -1.184 175.091 176.300 -0.042 0.000 1.008 132 R CA -0.657 55.401 56.100 -0.071 0.000 0.896 132 R CB 1.925 32.210 30.300 -0.025 0.000 1.187 132 R HN 0.511 nan 8.270 nan 0.000 0.440 133 I N 4.883 125.431 120.570 -0.036 0.000 2.447 133 I HA 0.481 4.652 4.170 0.001 0.000 0.287 133 I C -0.367 175.745 176.117 -0.009 0.000 1.023 133 I CA -0.656 60.636 61.300 -0.013 0.000 1.083 133 I CB 1.803 39.811 38.000 0.013 0.000 1.245 133 I HN 0.399 nan 8.210 nan 0.000 0.434 134 I N 5.233 125.797 120.570 -0.011 0.000 2.499 134 I HA 0.353 4.523 4.170 0.001 0.000 0.288 134 I C -0.432 175.679 176.117 -0.010 0.000 1.048 134 I CA -0.280 61.014 61.300 -0.010 0.000 1.062 134 I CB 2.370 40.361 38.000 -0.015 0.000 1.238 134 I HN 0.427 nan 8.210 nan 0.000 0.426 135 T N 6.118 120.668 114.554 -0.007 0.000 2.823 135 T HA 0.497 4.848 4.350 0.001 0.000 0.279 135 T C -0.042 174.640 174.700 -0.032 0.000 0.998 135 T CA -0.464 61.625 62.100 -0.019 0.000 0.994 135 T CB 1.480 70.340 68.868 -0.012 0.000 0.960 135 T HN 0.169 nan 8.240 nan 0.000 0.448 136 I N 3.871 124.419 120.570 -0.036 0.000 2.308 136 I HA 0.280 4.451 4.170 0.001 0.000 0.293 136 I C 1.207 177.289 176.117 -0.058 0.000 1.078 136 I CA -0.065 61.214 61.300 -0.035 0.000 1.292 136 I CB -0.192 37.797 38.000 -0.017 0.000 1.423 136 I HN 0.772 nan 8.210 nan 0.000 0.493 137 G N 4.599 113.357 108.800 -0.072 0.000 3.086 137 G HA2 0.454 4.414 3.960 0.001 0.000 0.159 137 G HA3 0.454 4.414 3.960 0.001 0.000 0.159 137 G C -0.324 174.518 174.900 -0.096 0.000 1.654 137 G CA -0.074 44.960 45.100 -0.111 0.000 1.078 137 G HN 0.584 nan 8.290 nan 0.000 0.558 138 S N -3.252 112.394 115.700 -0.090 0.000 2.608 138 S HA 0.132 4.603 4.470 0.001 0.000 0.285 138 S C 0.403 174.986 174.600 -0.028 0.000 1.108 138 S CA 0.229 58.409 58.200 -0.034 0.000 0.858 138 S CB 1.119 64.331 63.200 0.019 0.000 1.077 138 S HN 1.100 nan 8.310 nan 0.000 0.450 139 V N 4.480 124.380 119.914 -0.023 0.000 2.568 139 V HA -0.056 4.065 4.120 0.001 0.000 0.253 139 V C 1.910 177.925 176.094 -0.131 0.000 1.072 139 V CA 2.652 64.928 62.300 -0.040 0.000 1.084 139 V CB -0.466 31.305 31.823 -0.087 0.000 0.676 139 V HN 0.756 nan 8.190 nan 0.000 0.469 140 V N 0.861 120.723 119.914 -0.088 0.000 2.490 140 V HA -0.135 3.985 4.120 0.001 0.000 0.250 140 V C 2.679 178.729 176.094 -0.073 0.000 1.061 140 V CA 1.911 64.175 62.300 -0.059 0.000 1.064 140 V CB -1.349 30.556 31.823 0.136 0.000 0.670 140 V HN 0.658 nan 8.190 nan 0.000 0.461 141 G N -0.809 107.935 108.800 -0.093 0.000 2.470 141 G HA2 -0.185 3.775 3.960 0.001 0.000 0.220 141 G HA3 -0.185 3.775 3.960 0.001 0.000 0.220 141 G C 1.621 176.491 174.900 -0.051 0.000 1.121 141 G CA 1.491 46.533 45.100 -0.097 0.000 0.766 141 G HN 0.500 nan 8.290 nan 0.000 0.553 142 T N 0.656 115.177 114.554 -0.054 0.000 3.033 142 T HA 0.067 4.417 4.350 0.001 0.000 0.248 142 T C 2.320 176.941 174.700 -0.130 0.000 1.040 142 T CA 1.025 63.110 62.100 -0.026 0.000 1.133 142 T CB -0.019 68.898 68.868 0.081 0.000 0.895 142 T HN 0.467 nan 8.240 nan 0.000 0.465 143 M N 0.164 119.548 119.600 -0.360 0.000 2.414 143 M HA 0.514 4.994 4.480 0.001 0.000 0.251 143 M C 1.051 177.238 176.300 -0.189 0.000 1.116 143 M CA -0.029 54.999 55.300 -0.452 0.000 1.056 143 M CB 0.229 32.153 32.600 -1.128 0.000 1.388 143 M HN 0.145 nan 8.290 nan 0.000 0.487 144 G N 2.439 111.162 108.800 -0.128 0.000 2.846 144 G HA2 -0.225 3.736 3.960 0.001 0.000 0.660 144 G HA3 -0.225 3.736 3.960 0.001 0.000 0.660 144 G C -1.261 173.617 174.900 -0.037 0.000 1.464 144 G CA -0.195 44.879 45.100 -0.042 0.000 0.891 144 G HN 0.743 nan 8.290 nan 0.000 0.552 145 N N -0.937 117.771 118.700 0.013 0.000 2.521 145 N HA 0.585 5.325 4.740 0.001 0.000 0.269 145 N C 0.236 175.769 175.510 0.040 0.000 1.079 145 N CA 0.828 53.890 53.050 0.020 0.000 0.980 145 N CB 1.276 39.773 38.487 0.017 0.000 1.667 145 N HN 1.503 nan 8.380 nan 0.000 0.498 146 G N 0.673 109.494 108.800 0.036 0.000 2.353 146 G HA2 0.398 4.358 3.960 0.001 0.000 0.239 146 G HA3 0.398 4.358 3.960 0.001 0.000 0.239 146 G C 1.095 176.018 174.900 0.039 0.000 1.295 146 G CA 0.510 45.633 45.100 0.038 0.000 0.884 146 G HN 1.466 nan 8.290 nan 0.000 0.537 147 G N 1.052 109.878 108.800 0.044 0.000 2.162 147 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 147 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 147 G C 0.618 175.548 174.900 0.050 0.000 0.976 147 G CA 0.709 45.834 45.100 0.041 0.000 0.655 147 G HN 0.843 nan 8.290 nan 0.000 0.533 148 Q N -1.015 118.828 119.800 0.072 0.000 2.139 148 Q HA 0.596 4.936 4.340 0.001 0.000 0.301 148 Q C 1.881 177.978 176.000 0.161 0.000 0.874 148 Q CA 0.305 56.173 55.803 0.107 0.000 1.116 148 Q CB 0.885 29.680 28.738 0.094 0.000 1.278 148 Q HN 0.569 nan 8.270 nan 0.000 0.426 149 A N 1.798 124.713 122.820 0.159 0.000 1.940 149 A HA -0.262 4.058 4.320 0.001 0.000 0.219 149 A C 1.916 179.661 177.584 0.267 0.000 1.176 149 A CA 2.175 54.331 52.037 0.199 0.000 0.631 149 A CB -0.349 18.771 19.000 0.200 0.000 0.814 149 A HN 0.565 nan 8.150 nan 0.000 0.446 150 N N -0.771 118.094 118.700 0.275 0.000 2.106 150 N HA -0.152 4.588 4.740 0.001 0.000 0.188 150 N C 1.537 177.030 175.510 -0.028 0.000 1.029 150 N CA 1.704 54.806 53.050 0.086 0.000 0.848 150 N CB -0.954 37.596 38.487 0.106 0.000 1.007 150 N HN 0.401 nan 8.380 nan 0.000 0.423 151 F N 1.570 121.477 119.950 -0.072 0.000 2.134 151 F HA 0.074 4.602 4.527 0.001 0.000 0.299 151 F C 2.482 178.234 175.800 -0.080 0.000 1.097 151 F CA 1.478 59.426 58.000 -0.087 0.000 1.264 151 F CB -0.616 38.351 39.000 -0.055 0.000 1.001 151 F HN 0.169 nan 8.300 nan 0.000 0.479 152 A N 0.239 123.096 122.820 0.062 0.000 1.902 152 A HA -0.067 4.253 4.320 0.001 0.000 0.217 152 A C 2.422 179.955 177.584 -0.084 0.000 1.181 152 A CA 1.822 53.841 52.037 -0.029 0.000 0.623 152 A CB -1.556 17.477 19.000 0.054 0.000 0.818 152 A HN 0.487 nan 8.150 nan 0.000 0.443 153 A N -0.115 122.677 122.820 -0.046 0.000 1.877 153 A HA 0.137 4.458 4.320 0.001 0.000 0.216 153 A C 2.522 180.018 177.584 -0.146 0.000 1.186 153 A CA 2.224 54.233 52.037 -0.046 0.000 0.620 153 A CB -1.054 17.953 19.000 0.011 0.000 0.822 153 A HN 1.068 nan 8.150 nan 0.000 0.443 154 A N -0.564 122.105 122.820 -0.251 0.000 1.898 154 A HA -0.111 4.210 4.320 0.001 0.000 0.216 154 A C 2.074 179.497 177.584 -0.268 0.000 1.181 154 A CA 1.731 53.603 52.037 -0.276 0.000 0.620 154 A CB -0.307 18.498 19.000 -0.325 0.000 0.819 154 A HN 0.342 nan 8.150 nan 0.000 0.442 155 K N -0.002 120.185 120.400 -0.355 0.000 2.097 155 K HA 0.041 4.362 4.320 0.001 0.000 0.205 155 K C 2.196 178.694 176.600 -0.171 0.000 1.050 155 K CA 1.273 57.365 56.287 -0.324 0.000 0.938 155 K CB -0.742 31.482 32.500 -0.460 0.000 0.718 155 K HN 0.448 nan 8.250 nan 0.000 0.442 156 A N 1.005 123.748 122.820 -0.129 0.000 1.897 156 A HA -0.006 4.315 4.320 0.001 0.000 0.215 156 A C 2.492 180.054 177.584 -0.037 0.000 1.181 156 A CA 1.803 53.806 52.037 -0.058 0.000 0.620 156 A CB -1.069 17.912 19.000 -0.032 0.000 0.821 156 A HN 0.342 nan 8.150 nan 0.000 0.443 157 G N 0.817 109.586 108.800 -0.052 0.000 2.442 157 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 157 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 157 G C 1.435 176.342 174.900 0.011 0.000 1.141 157 G CA 1.396 46.482 45.100 -0.023 0.000 0.763 157 G HN 0.812 nan 8.290 nan 0.000 0.554 158 L N -0.800 120.405 121.223 -0.029 0.000 2.275 158 L HA 0.215 4.555 4.340 0.001 0.000 0.215 158 L C 2.450 179.382 176.870 0.103 0.000 1.119 158 L CA 1.023 55.878 54.840 0.024 0.000 0.790 158 L CB -0.534 41.489 42.059 -0.061 0.000 0.919 158 L HN 0.170 nan 8.230 nan 0.000 0.443 159 I N 0.999 121.593 120.570 0.041 0.000 2.233 159 I HA -0.104 4.067 4.170 0.001 0.000 0.243 159 I C 2.675 178.821 176.117 0.049 0.000 1.093 159 I CA 1.241 62.562 61.300 0.035 0.000 1.380 159 I CB -1.036 36.970 38.000 0.010 0.000 1.067 159 I HN 0.440 nan 8.210 nan 0.000 0.413 160 G N 0.906 109.738 108.800 0.054 0.000 2.440 160 G HA2 -0.324 3.636 3.960 0.001 0.000 0.218 160 G HA3 -0.324 3.636 3.960 0.001 0.000 0.218 160 G C 1.619 176.554 174.900 0.059 0.000 1.154 160 G CA 0.627 45.754 45.100 0.044 0.000 0.767 160 G HN 0.340 nan 8.290 nan 0.000 0.552 161 F N 2.359 122.293 119.950 -0.026 0.000 2.069 161 F HA -0.120 4.408 4.527 0.001 0.000 0.298 161 F C 2.902 178.695 175.800 -0.010 0.000 1.113 161 F CA 2.069 60.060 58.000 -0.015 0.000 1.214 161 F CB -0.407 38.589 39.000 -0.007 0.000 0.978 161 F HN 0.157 nan 8.300 nan 0.000 0.474 162 S N 0.410 116.133 115.700 0.039 0.000 2.383 162 S HA -0.217 4.253 4.470 0.001 0.000 0.229 162 S C 1.874 176.382 174.600 -0.153 0.000 1.030 162 S CA 1.562 59.716 58.200 -0.078 0.000 1.002 162 S CB -0.398 62.838 63.200 0.059 0.000 0.829 162 S HN 0.400 nan 8.310 nan 0.000 0.467 163 K N 1.155 121.495 120.400 -0.100 0.000 2.026 163 K HA -0.011 4.309 4.320 0.001 0.000 0.208 163 K C 2.496 179.015 176.600 -0.135 0.000 1.048 163 K CA 1.514 57.745 56.287 -0.094 0.000 0.929 163 K CB -0.237 32.230 32.500 -0.054 0.000 0.713 163 K HN 0.189 nan 8.250 nan 0.000 0.439 164 S N 1.260 116.854 115.700 -0.177 0.000 2.368 164 S HA -0.114 4.357 4.470 0.001 0.000 0.224 164 S C 1.797 176.253 174.600 -0.240 0.000 1.029 164 S CA 0.861 58.950 58.200 -0.186 0.000 0.988 164 S CB -0.216 62.876 63.200 -0.180 0.000 0.838 164 S HN 0.159 nan 8.310 nan 0.000 0.462 165 L N 2.202 123.187 121.223 -0.397 0.000 2.046 165 L HA 0.039 4.379 4.340 0.001 0.000 0.208 165 L C 2.367 179.112 176.870 -0.207 0.000 1.077 165 L CA 1.769 56.392 54.840 -0.361 0.000 0.747 165 L CB -1.219 40.504 42.059 -0.561 0.000 0.896 165 L HN 0.245 nan 8.230 nan 0.000 0.432 166 A N -0.242 122.467 122.820 -0.185 0.000 1.917 166 A HA -0.272 4.049 4.320 0.001 0.000 0.219 166 A C 2.409 179.927 177.584 -0.109 0.000 1.182 166 A CA 2.097 54.058 52.037 -0.128 0.000 0.633 166 A CB -0.593 18.339 19.000 -0.113 0.000 0.819 166 A HN 0.539 nan 8.150 nan 0.000 0.448 167 R N -0.443 119.991 120.500 -0.109 0.000 2.148 167 R HA -0.083 4.258 4.340 0.001 0.000 0.227 167 R C 1.960 178.215 176.300 -0.075 0.000 1.103 167 R CA 1.372 57.421 56.100 -0.085 0.000 0.983 167 R CB -0.217 30.036 30.300 -0.078 0.000 0.874 167 R HN 0.702 nan 8.270 nan 0.000 0.451 168 E N 0.198 120.347 120.200 -0.085 0.000 2.112 168 E HA -0.093 4.258 4.350 0.001 0.000 0.190 168 E C 1.571 178.138 176.600 -0.054 0.000 0.979 168 E CA 1.428 57.788 56.400 -0.066 0.000 0.814 168 E CB 0.322 29.979 29.700 -0.071 0.000 0.762 168 E HN 0.271 nan 8.360 nan 0.000 0.460 169 V N -3.010 116.866 119.914 -0.064 0.000 3.427 169 V HA 0.437 4.557 4.120 0.001 0.000 0.305 169 V C 1.763 177.825 176.094 -0.054 0.000 1.412 169 V CA 0.397 62.666 62.300 -0.052 0.000 1.086 169 V CB 0.410 32.201 31.823 -0.053 0.000 0.964 169 V HN 0.104 nan 8.190 nan 0.000 0.439 170 A N 2.504 125.288 122.820 -0.061 0.000 1.873 170 A HA -0.211 4.109 4.320 0.001 0.000 0.218 170 A C 2.521 180.083 177.584 -0.037 0.000 1.193 170 A CA 2.871 54.871 52.037 -0.061 0.000 0.629 170 A CB -1.130 17.827 19.000 -0.072 0.000 0.826 170 A HN 1.117 nan 8.150 nan 0.000 0.447 171 S N -0.596 115.088 115.700 -0.025 0.000 2.469 171 S HA -0.094 4.376 4.470 0.001 0.000 0.238 171 S C 1.492 176.090 174.600 -0.002 0.000 0.998 171 S CA 0.873 59.069 58.200 -0.007 0.000 0.957 171 S CB -0.338 62.859 63.200 -0.005 0.000 0.764 171 S HN 0.542 nan 8.310 nan 0.000 0.514 172 R N 1.206 121.699 120.500 -0.012 0.000 2.363 172 R HA 0.226 4.566 4.340 0.001 0.000 0.236 172 R C 1.312 177.609 176.300 -0.006 0.000 0.966 172 R CA 0.494 56.591 56.100 -0.005 0.000 1.100 172 R CB -0.735 29.559 30.300 -0.009 0.000 1.125 172 R HN 0.622 nan 8.270 nan 0.000 0.514 173 G N 1.791 110.582 108.800 -0.014 0.000 2.176 173 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 173 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 173 G C 0.040 174.864 174.900 -0.126 0.000 1.024 173 G CA 0.013 45.096 45.100 -0.028 0.000 0.755 173 G HN 0.331 nan 8.290 nan 0.000 0.507 174 I N 1.248 121.750 120.570 -0.112 0.000 2.436 174 I HA 0.487 4.658 4.170 0.001 0.000 0.289 174 I C 0.576 176.622 176.117 -0.120 0.000 1.010 174 I CA -0.512 60.700 61.300 -0.146 0.000 1.098 174 I CB 2.184 40.126 38.000 -0.097 0.000 1.266 174 I HN 0.236 nan 8.210 nan 0.000 0.434 175 T N 2.918 117.394 114.554 -0.131 0.000 2.895 175 T HA 0.760 5.111 4.350 0.001 0.000 0.283 175 T C -0.541 174.111 174.700 -0.080 0.000 1.014 175 T CA -0.729 61.310 62.100 -0.101 0.000 1.037 175 T CB 1.975 70.785 68.868 -0.097 0.000 1.006 175 T HN 0.229 nan 8.240 nan 0.000 0.468 176 V N 3.592 123.463 119.914 -0.070 0.000 2.447 176 V HA 0.534 4.655 4.120 0.001 0.000 0.292 176 V C -0.761 175.308 176.094 -0.041 0.000 1.021 176 V CA -0.883 61.389 62.300 -0.048 0.000 0.850 176 V CB 1.154 32.940 31.823 -0.061 0.000 1.005 176 V HN 0.948 nan 8.190 nan 0.000 0.426 177 N N 2.432 121.117 118.700 -0.025 0.000 2.629 177 N HA 0.795 5.535 4.740 0.001 0.000 0.279 177 N C -1.395 174.106 175.510 -0.016 0.000 1.344 177 N CA -0.474 52.562 53.050 -0.023 0.000 0.789 177 N CB 2.708 41.182 38.487 -0.022 0.000 1.508 177 N HN 0.333 nan 8.380 nan 0.000 0.516 178 V N 0.809 120.705 119.914 -0.031 0.000 2.760 178 V HA 0.434 4.554 4.120 0.001 0.000 0.309 178 V C -0.550 175.501 176.094 -0.072 0.000 1.077 178 V CA -0.768 61.504 62.300 -0.046 0.000 0.910 178 V CB 2.278 34.067 31.823 -0.057 0.000 1.008 178 V HN 0.335 nan 8.190 nan 0.000 0.424 179 V N 3.361 123.239 119.914 -0.059 0.000 2.384 179 V HA 0.733 4.854 4.120 0.001 0.000 0.287 179 V C 0.343 176.390 176.094 -0.079 0.000 1.020 179 V CA -0.415 61.848 62.300 -0.060 0.000 0.850 179 V CB 1.674 33.490 31.823 -0.012 0.000 0.987 179 V HN 1.003 nan 8.190 nan 0.000 0.436 180 A N 7.933 130.678 122.820 -0.124 0.000 2.412 180 A HA 0.801 5.122 4.320 0.001 0.000 0.334 180 A C -2.701 174.883 177.584 -0.000 0.000 1.419 180 A CA -1.619 50.370 52.037 -0.079 0.000 0.930 180 A CB 0.442 19.367 19.000 -0.124 0.000 1.149 180 A HN 0.602 nan 8.150 nan 0.000 0.515 181 P HA 0.349 nan 4.420 nan 0.000 0.274 181 P C 0.825 178.129 177.300 0.006 0.000 1.231 181 P CA 0.090 63.204 63.100 0.023 0.000 0.790 181 P CB 1.344 33.058 31.700 0.024 0.000 0.951 182 G N 0.731 109.538 108.800 0.013 0.000 3.182 182 G HA2 0.296 4.256 3.960 0.001 0.000 0.167 182 G HA3 0.296 4.256 3.960 0.001 0.000 0.167 182 G C -0.835 174.010 174.900 -0.092 0.000 1.537 182 G CA -0.577 44.489 45.100 -0.056 0.000 1.046 182 G HN 0.360 nan 8.290 nan 0.000 0.580 183 F N 1.020 120.995 119.950 0.042 0.000 2.444 183 F HA 0.352 4.879 4.527 0.000 0.000 0.360 183 F C 0.104 175.917 175.800 0.023 0.000 1.106 183 F CA -0.290 57.725 58.000 0.026 0.000 1.170 183 F CB 0.938 39.949 39.000 0.018 0.000 1.113 183 F HN -0.160 nan 8.300 nan 0.000 0.521 184 I N 2.986 123.671 120.570 0.191 0.000 2.404 184 I HA 0.140 4.311 4.170 0.001 0.000 0.293 184 I C 0.054 176.229 176.117 0.096 0.000 0.992 184 I CA -1.173 60.196 61.300 0.114 0.000 1.149 184 I CB 1.446 39.489 38.000 0.072 0.000 1.315 184 I HN 0.448 nan 8.210 nan 0.000 0.446 185 E N 4.688 124.927 120.200 0.065 0.000 2.383 185 E HA 0.151 4.502 4.350 0.001 0.000 0.257 185 E C -0.135 176.483 176.600 0.029 0.000 1.079 185 E CA 0.267 56.691 56.400 0.040 0.000 0.934 185 E CB 0.322 30.036 29.700 0.024 0.000 0.978 185 E HN 0.763 nan 8.360 nan 0.000 0.462 186 T N 0.542 115.112 114.554 0.027 0.000 2.693 186 T HA 0.301 4.651 4.350 0.001 0.000 0.278 186 T C 0.520 175.225 174.700 0.008 0.000 0.994 186 T CA -0.723 61.387 62.100 0.016 0.000 1.033 186 T CB 0.830 69.710 68.868 0.021 0.000 1.342 186 T HN 0.231 nan 8.240 nan 0.000 0.538 187 D N -0.052 120.349 120.400 0.003 0.000 2.264 187 D HA -0.025 4.615 4.640 0.001 0.000 0.208 187 D C 1.919 178.218 176.300 -0.002 0.000 0.966 187 D CA 0.892 54.891 54.000 -0.001 0.000 0.864 187 D CB -0.014 40.785 40.800 -0.002 0.000 0.933 187 D HN 0.313 nan 8.370 nan 0.000 0.499 188 M N 0.540 120.140 119.600 -0.000 0.000 2.099 188 M HA -0.088 4.392 4.480 0.001 0.000 0.262 188 M C 2.455 178.753 176.300 -0.004 0.000 1.067 188 M CA 1.308 56.606 55.300 -0.003 0.000 1.124 188 M CB -1.488 31.110 32.600 -0.004 0.000 1.353 188 M HN 0.074 nan 8.290 nan 0.000 0.410 189 T N -1.791 112.764 114.554 0.002 0.000 2.857 189 T HA -0.056 4.294 4.350 0.001 0.000 0.266 189 T C 1.976 176.666 174.700 -0.015 0.000 1.048 189 T CA 0.774 62.869 62.100 -0.008 0.000 1.139 189 T CB -0.386 68.482 68.868 0.000 0.000 0.874 189 T HN 0.317 nan 8.240 nan 0.000 0.455 190 R N 1.470 121.965 120.500 -0.008 0.000 2.139 190 R HA 0.082 4.422 4.340 0.001 0.000 0.243 190 R C 2.324 178.616 176.300 -0.013 0.000 1.145 190 R CA 1.313 57.407 56.100 -0.010 0.000 0.976 190 R CB -0.469 29.827 30.300 -0.007 0.000 0.866 190 R HN 0.546 nan 8.270 nan 0.000 0.449 191 A N 0.530 123.343 122.820 -0.012 0.000 2.379 191 A HA 0.217 4.538 4.320 0.001 0.000 0.236 191 A C 0.562 178.136 177.584 -0.016 0.000 1.272 191 A CA -0.185 51.845 52.037 -0.013 0.000 0.886 191 A CB 0.099 19.093 19.000 -0.010 0.000 0.962 191 A HN 0.052 nan 8.150 nan 0.000 0.504 192 L N 0.613 121.823 121.223 -0.021 0.000 2.439 192 L HA 0.314 4.654 4.340 0.001 0.000 0.259 192 L C 1.124 177.978 176.870 -0.027 0.000 1.129 192 L CA -0.552 54.271 54.840 -0.027 0.000 0.803 192 L CB 1.399 43.435 42.059 -0.039 0.000 1.161 192 L HN 0.398 nan 8.230 nan 0.000 0.462 193 S N -1.049 114.635 115.700 -0.027 0.000 2.603 193 S HA 0.066 4.536 4.470 0.001 0.000 0.268 193 S C 0.503 175.085 174.600 -0.031 0.000 1.317 193 S CA -0.738 57.447 58.200 -0.025 0.000 1.012 193 S CB 1.016 64.202 63.200 -0.022 0.000 0.926 193 S HN 0.571 nan 8.310 nan 0.000 0.539 194 D N 0.746 121.130 120.400 -0.027 0.000 2.221 194 D HA -0.093 4.548 4.640 0.001 0.000 0.204 194 D C 1.125 177.404 176.300 -0.034 0.000 0.982 194 D CA 1.127 55.109 54.000 -0.030 0.000 0.857 194 D CB -0.230 40.556 40.800 -0.023 0.000 0.934 194 D HN 0.610 nan 8.370 nan 0.000 0.475 195 D N 0.346 120.727 120.400 -0.031 0.000 2.162 195 D HA -0.063 4.578 4.640 0.001 0.000 0.203 195 D C 2.051 178.325 176.300 -0.044 0.000 0.967 195 D CA 0.516 54.496 54.000 -0.033 0.000 0.840 195 D CB 0.071 40.856 40.800 -0.025 0.000 0.972 195 D HN 0.333 nan 8.370 nan 0.000 0.482 196 Q N 0.373 120.145 119.800 -0.047 0.000 2.079 196 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 196 Q C 2.224 178.169 176.000 -0.091 0.000 0.974 196 Q CA 0.908 56.674 55.803 -0.061 0.000 0.840 196 Q CB 0.045 28.752 28.738 -0.052 0.000 0.898 196 Q HN 0.189 nan 8.270 nan 0.000 0.430 197 R N 0.191 120.640 120.500 -0.084 0.000 2.115 197 R HA -0.059 4.281 4.340 0.001 0.000 0.230 197 R C 2.152 178.386 176.300 -0.109 0.000 1.111 197 R CA 1.049 57.086 56.100 -0.106 0.000 0.976 197 R CB -0.247 30.008 30.300 -0.074 0.000 0.870 197 R HN 0.176 nan 8.270 nan 0.000 0.445 198 A N 0.553 123.325 122.820 -0.079 0.000 2.014 198 A HA -0.004 4.317 4.320 0.001 0.000 0.218 198 A C 2.230 179.768 177.584 -0.077 0.000 1.163 198 A CA 1.370 53.367 52.037 -0.067 0.000 0.652 198 A CB -0.563 18.411 19.000 -0.044 0.000 0.808 198 A HN 0.438 nan 8.150 nan 0.000 0.449 199 G N -0.451 108.295 108.800 -0.090 0.000 2.511 199 G HA2 0.014 3.974 3.960 0.001 0.000 0.217 199 G HA3 0.014 3.974 3.960 0.001 0.000 0.217 199 G C 1.387 176.202 174.900 -0.142 0.000 1.133 199 G CA 0.895 45.942 45.100 -0.088 0.000 0.792 199 G HN 0.475 nan 8.290 nan 0.000 0.539 200 I N -0.134 120.289 120.570 -0.245 0.000 2.429 200 I HA 0.080 4.251 4.170 0.001 0.000 0.247 200 I C 2.466 178.408 176.117 -0.292 0.000 1.099 200 I CA 0.246 61.261 61.300 -0.474 0.000 1.422 200 I CB -0.105 37.426 38.000 -0.782 0.000 1.112 200 I HN 0.043 nan 8.210 nan 0.000 0.430 201 L N 0.971 122.080 121.223 -0.189 0.000 2.187 201 L HA -0.220 4.120 4.340 0.001 0.000 0.213 201 L C 2.754 179.599 176.870 -0.043 0.000 1.100 201 L CA 1.226 56.012 54.840 -0.090 0.000 0.765 201 L CB -0.684 41.335 42.059 -0.066 0.000 0.904 201 L HN 0.262 nan 8.230 nan 0.000 0.437 202 A N -0.543 122.247 122.820 -0.049 0.000 2.019 202 A HA -0.223 4.097 4.320 0.001 0.000 0.219 202 A C 2.196 179.789 177.584 0.014 0.000 1.164 202 A CA 1.438 53.465 52.037 -0.016 0.000 0.644 202 A CB -0.288 18.701 19.000 -0.019 0.000 0.805 202 A HN 0.536 nan 8.150 nan 0.000 0.449 203 Q N -0.681 119.135 119.800 0.027 0.000 2.354 203 Q HA 0.110 4.450 4.340 0.001 0.000 0.203 203 Q C -0.248 175.823 176.000 0.119 0.000 0.933 203 Q CA 0.287 56.147 55.803 0.095 0.000 0.901 203 Q CB 0.229 29.071 28.738 0.172 0.000 1.007 203 Q HN 0.418 nan 8.270 nan 0.000 0.495 204 V N 2.857 122.830 119.914 0.099 0.000 2.368 204 V HA 0.071 4.191 4.120 0.001 0.000 0.266 204 V C -1.765 174.367 176.094 0.064 0.000 1.045 204 V CA -1.092 61.271 62.300 0.106 0.000 0.899 204 V CB 0.991 32.881 31.823 0.112 0.000 1.006 204 V HN 0.041 nan 8.190 nan 0.000 0.470 205 P HA -0.146 nan 4.420 nan 0.000 0.218 205 P C 1.575 178.895 177.300 0.033 0.000 1.148 205 P CA 1.508 64.632 63.100 0.039 0.000 0.822 205 P CB 0.291 32.013 31.700 0.036 0.000 0.784 206 A N -0.609 122.235 122.820 0.040 0.000 2.019 206 A HA 0.175 4.496 4.320 0.001 0.000 0.219 206 A C 1.787 179.386 177.584 0.026 0.000 1.164 206 A CA 1.493 53.550 52.037 0.033 0.000 0.644 206 A CB -1.533 17.491 19.000 0.041 0.000 0.805 206 A HN 0.276 nan 8.150 nan 0.000 0.449 207 G N -0.960 107.857 108.800 0.027 0.000 2.149 207 G HA2 -0.214 3.747 3.960 0.001 0.000 0.235 207 G HA3 -0.214 3.747 3.960 0.001 0.000 0.235 207 G C 0.063 174.969 174.900 0.010 0.000 1.018 207 G CA 0.639 45.748 45.100 0.015 0.000 0.728 207 G HN 1.438 nan 8.290 nan 0.000 0.508 208 R N -1.673 118.838 120.500 0.019 0.000 2.728 208 R HA 0.694 5.035 4.340 0.001 0.000 0.274 208 R C -0.636 175.684 176.300 0.034 0.000 1.032 208 R CA -1.302 54.807 56.100 0.016 0.000 0.866 208 R CB 0.659 30.969 30.300 0.016 0.000 1.263 208 R HN 0.159 nan 8.270 nan 0.000 0.475 209 L N 0.904 122.145 121.223 0.030 0.000 2.466 209 L HA 0.466 4.806 4.340 0.001 0.000 0.257 209 L C 1.077 177.987 176.870 0.066 0.000 1.189 209 L CA -0.243 54.634 54.840 0.063 0.000 0.813 209 L CB 0.838 42.925 42.059 0.047 0.000 1.118 209 L HN 0.910 nan 8.230 nan 0.000 0.471 210 G N -0.248 108.604 108.800 0.088 0.000 2.537 210 G HA2 0.474 4.434 3.960 0.001 0.000 0.273 210 G HA3 0.474 4.434 3.960 0.001 0.000 0.273 210 G C -0.230 174.700 174.900 0.049 0.000 1.189 210 G CA -0.283 44.857 45.100 0.066 0.000 0.881 210 G HN 0.746 nan 8.290 nan 0.000 0.535 211 G N -1.126 107.696 108.800 0.037 0.000 2.356 211 G HA2 0.543 4.503 3.960 0.001 0.000 0.322 211 G HA3 0.543 4.503 3.960 0.001 0.000 0.322 211 G C 0.992 175.905 174.900 0.023 0.000 1.125 211 G CA 0.512 45.627 45.100 0.025 0.000 0.885 211 G HN 0.965 nan 8.290 nan 0.000 0.467 212 A N 1.530 124.359 122.820 0.016 0.000 1.948 212 A HA -0.190 4.131 4.320 0.001 0.000 0.220 212 A C 2.212 179.801 177.584 0.008 0.000 1.177 212 A CA 2.301 54.344 52.037 0.010 0.000 0.636 212 A CB -0.387 18.612 19.000 -0.002 0.000 0.815 212 A HN 0.632 nan 8.150 nan 0.000 0.449 213 Q N 0.109 119.913 119.800 0.005 0.000 2.170 213 Q HA -0.149 4.192 4.340 0.001 0.000 0.203 213 Q C 1.746 177.758 176.000 0.019 0.000 0.976 213 Q CA 2.069 57.877 55.803 0.008 0.000 0.858 213 Q CB -0.377 28.364 28.738 0.005 0.000 0.907 213 Q HN 0.775 nan 8.270 nan 0.000 0.433 214 E N -0.537 119.676 120.200 0.021 0.000 2.150 214 E HA -0.137 4.214 4.350 0.001 0.000 0.193 214 E C 1.593 178.212 176.600 0.032 0.000 0.985 214 E CA 0.840 57.256 56.400 0.026 0.000 0.814 214 E CB 0.006 29.722 29.700 0.027 0.000 0.752 214 E HN 0.371 nan 8.360 nan 0.000 0.466 215 I N 0.989 121.577 120.570 0.030 0.000 2.353 215 I HA -0.130 4.040 4.170 0.001 0.000 0.248 215 I C 2.450 178.588 176.117 0.035 0.000 1.119 215 I CA 0.783 62.102 61.300 0.031 0.000 1.417 215 I CB -1.328 36.688 38.000 0.026 0.000 1.078 215 I HN -0.013 nan 8.210 nan 0.000 0.421 216 A N 1.356 124.194 122.820 0.029 0.000 1.933 216 A HA -0.207 4.113 4.320 0.001 0.000 0.218 216 A C 2.056 179.675 177.584 0.058 0.000 1.175 216 A CA 1.700 53.756 52.037 0.031 0.000 0.628 216 A CB -0.660 18.351 19.000 0.019 0.000 0.814 216 A HN 0.411 nan 8.150 nan 0.000 0.444 217 N N 0.586 119.323 118.700 0.062 0.000 2.166 217 N HA -0.112 4.628 4.740 0.001 0.000 0.186 217 N C 1.846 177.432 175.510 0.126 0.000 1.019 217 N CA 1.555 54.657 53.050 0.087 0.000 0.856 217 N CB -0.579 37.943 38.487 0.058 0.000 0.993 217 N HN 0.490 nan 8.380 nan 0.000 0.426 218 A N 0.749 123.631 122.820 0.104 0.000 1.898 218 A HA -0.048 4.273 4.320 0.001 0.000 0.216 218 A C 2.514 180.208 177.584 0.182 0.000 1.181 218 A CA 1.158 53.279 52.037 0.141 0.000 0.620 218 A CB -0.711 18.341 19.000 0.087 0.000 0.819 218 A HN 0.095 nan 8.150 nan 0.000 0.442 219 V N -0.024 119.958 119.914 0.114 0.000 2.295 219 V HA -0.250 3.870 4.120 0.001 0.000 0.246 219 V C 3.062 179.226 176.094 0.115 0.000 1.049 219 V CA 1.935 64.284 62.300 0.083 0.000 1.024 219 V CB -1.298 30.544 31.823 0.031 0.000 0.648 219 V HN 0.609 nan 8.190 nan 0.000 0.447 220 A N -0.219 122.693 122.820 0.153 0.000 1.908 220 A HA -0.259 4.061 4.320 0.001 0.000 0.218 220 A C 2.121 179.908 177.584 0.339 0.000 1.181 220 A CA 2.133 54.322 52.037 0.253 0.000 0.627 220 A CB -0.754 18.400 19.000 0.257 0.000 0.818 220 A HN 0.534 nan 8.150 nan 0.000 0.445 221 F N 0.798 120.833 119.950 0.141 0.000 2.069 221 F HA -0.175 4.352 4.527 0.000 0.000 0.298 221 F C 1.892 177.759 175.800 0.112 0.000 1.113 221 F CA 1.896 59.961 58.000 0.107 0.000 1.214 221 F CB -0.444 38.596 39.000 0.066 0.000 0.978 221 F HN 0.140 nan 8.300 nan 0.000 0.474 222 L N -0.098 121.103 121.223 -0.037 0.000 2.191 222 L HA -0.154 4.186 4.340 0.001 0.000 0.212 222 L C 2.625 179.452 176.870 -0.072 0.000 1.103 222 L CA 1.058 55.810 54.840 -0.147 0.000 0.769 222 L CB -1.140 40.926 42.059 0.011 0.000 0.908 222 L HN 0.303 nan 8.230 nan 0.000 0.438 223 A N -0.396 122.464 122.820 0.067 0.000 2.119 223 A HA -0.007 4.314 4.320 0.001 0.000 0.216 223 A C 1.549 179.377 177.584 0.408 0.000 1.152 223 A CA 0.673 52.814 52.037 0.172 0.000 0.708 223 A CB -0.281 18.765 19.000 0.077 0.000 0.805 223 A HN 0.463 nan 8.150 nan 0.000 0.460 224 S N -0.366 115.481 115.700 0.246 0.000 2.634 224 S HA 0.174 4.644 4.470 0.001 0.000 0.261 224 S C 0.220 174.780 174.600 -0.066 0.000 1.271 224 S CA -0.059 58.133 58.200 -0.014 0.000 0.985 224 S CB 0.528 63.618 63.200 -0.183 0.000 0.968 224 S HN 0.292 nan 8.310 nan 0.000 0.568 225 D N 0.222 120.563 120.400 -0.099 0.000 2.363 225 D HA 0.021 4.661 4.640 0.001 0.000 0.220 225 D C 1.145 177.402 176.300 -0.072 0.000 0.994 225 D CA 0.566 54.545 54.000 -0.035 0.000 0.890 225 D CB -0.066 40.714 40.800 -0.033 0.000 0.906 225 D HN 0.697 nan 8.370 nan 0.000 0.530 226 E N 0.160 120.280 120.200 -0.132 0.000 2.482 226 E HA 0.056 4.407 4.350 0.001 0.000 0.196 226 E C 0.927 177.399 176.600 -0.214 0.000 1.047 226 E CA 0.034 56.370 56.400 -0.107 0.000 0.869 226 E CB 0.359 30.051 29.700 -0.013 0.000 0.836 226 E HN 0.079 nan 8.360 nan 0.000 0.520 227 A N 0.244 122.865 122.820 -0.331 0.000 2.631 227 A HA 0.500 4.820 4.320 0.001 0.000 0.294 227 A C 1.519 179.031 177.584 -0.120 0.000 1.156 227 A CA 0.158 51.989 52.037 -0.344 0.000 0.963 227 A CB 0.243 18.827 19.000 -0.693 0.000 1.202 227 A HN 0.181 nan 8.150 nan 0.000 0.523 228 A N -0.972 121.826 122.820 -0.036 0.000 2.070 228 A HA -0.098 4.223 4.320 0.001 0.000 0.220 228 A C 1.476 179.121 177.584 0.102 0.000 1.159 228 A CA 1.376 53.427 52.037 0.023 0.000 0.656 228 A CB -0.485 18.546 19.000 0.053 0.000 0.800 228 A HN 0.638 nan 8.150 nan 0.000 0.453 229 Y N -0.318 119.958 120.300 -0.040 0.000 2.493 229 Y HA 0.432 4.982 4.550 -0.000 0.000 0.275 229 Y C -0.024 175.867 175.900 -0.015 0.000 1.183 229 Y CA -1.090 56.998 58.100 -0.020 0.000 1.258 229 Y CB 0.008 38.467 38.460 -0.002 0.000 1.108 229 Y HN 0.146 nan 8.280 nan 0.000 0.521 230 I N 0.574 121.141 120.570 -0.004 0.000 2.354 230 I HA 0.307 4.477 4.170 0.001 0.000 0.286 230 I C -0.048 176.022 176.117 -0.079 0.000 1.007 230 I CA -0.277 60.999 61.300 -0.041 0.000 1.167 230 I CB 1.498 39.504 38.000 0.011 0.000 1.320 230 I HN -0.124 nan 8.210 nan 0.000 0.458 231 T N 3.310 117.800 114.554 -0.108 0.000 2.889 231 T HA 0.531 4.881 4.350 0.001 0.000 0.315 231 T C 0.493 175.139 174.700 -0.090 0.000 1.291 231 T CA 0.336 62.377 62.100 -0.099 0.000 1.028 231 T CB 1.574 70.371 68.868 -0.118 0.000 1.235 231 T HN 0.927 nan 8.240 nan 0.000 0.491 232 G N 2.264 111.019 108.800 -0.074 0.000 2.166 232 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 232 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 232 G C -0.052 174.821 174.900 -0.044 0.000 0.986 232 G CA 1.043 46.105 45.100 -0.065 0.000 0.683 232 G HN 0.906 nan 8.290 nan 0.000 0.527 233 E N 0.164 120.342 120.200 -0.038 0.000 2.222 233 E HA 0.729 5.079 4.350 0.001 0.000 0.272 233 E C -0.124 176.459 176.600 -0.030 0.000 0.982 233 E CA -0.298 56.091 56.400 -0.019 0.000 0.842 233 E CB 1.084 30.782 29.700 -0.004 0.000 1.144 233 E HN 0.049 nan 8.360 nan 0.000 0.397 234 T N 3.835 118.364 114.554 -0.040 0.000 2.786 234 T HA 0.377 4.727 4.350 0.001 0.000 0.283 234 T C -1.183 173.399 174.700 -0.196 0.000 0.992 234 T CA -0.579 61.438 62.100 -0.137 0.000 0.954 234 T CB 0.539 69.303 68.868 -0.173 0.000 0.934 234 T HN 0.400 nan 8.240 nan 0.000 0.440 235 L N 5.408 126.518 121.223 -0.188 0.000 2.262 235 L HA 0.363 4.703 4.340 0.001 0.000 0.288 235 L C -0.346 176.406 176.870 -0.196 0.000 1.035 235 L CA -0.394 54.382 54.840 -0.106 0.000 0.820 235 L CB 0.014 42.080 42.059 0.010 0.000 1.204 235 L HN 0.629 nan 8.230 nan 0.000 0.424 236 H N 5.047 124.144 119.070 0.044 0.000 2.620 236 H HA 0.346 4.902 4.556 0.001 0.000 0.313 236 H C -0.686 174.666 175.328 0.040 0.000 1.075 236 H CA -0.340 55.734 56.048 0.044 0.000 1.397 236 H CB 1.414 31.212 29.762 0.059 0.000 1.446 236 H HN 0.363 nan 8.280 nan 0.000 0.493 237 V N 4.713 124.698 119.914 0.118 0.000 2.315 237 V HA 0.031 4.151 4.120 0.001 0.000 0.265 237 V C 0.242 176.389 176.094 0.088 0.000 1.019 237 V CA -0.671 61.680 62.300 0.084 0.000 0.824 237 V CB 0.173 32.027 31.823 0.052 0.000 1.072 237 V HN 0.784 nan 8.190 nan 0.000 0.448 238 N N 1.199 119.961 118.700 0.105 0.000 2.184 238 N HA 0.259 4.999 4.740 0.001 0.000 0.234 238 N C 1.156 176.728 175.510 0.103 0.000 1.282 238 N CA 0.282 53.392 53.050 0.102 0.000 0.877 238 N CB 1.015 39.569 38.487 0.111 0.000 1.184 238 N HN 0.583 nan 8.380 nan 0.000 0.510 239 G N -0.355 108.496 108.800 0.084 0.000 2.168 239 G HA2 -0.062 3.899 3.960 0.001 0.000 0.257 239 G HA3 -0.062 3.899 3.960 0.001 0.000 0.257 239 G C 0.954 175.896 174.900 0.070 0.000 0.997 239 G CA 0.549 45.693 45.100 0.073 0.000 0.708 239 G HN 1.518 nan 8.290 nan 0.000 0.520 240 G N -1.199 107.644 108.800 0.072 0.000 2.157 240 G HA2 -0.253 3.708 3.960 0.001 0.000 0.239 240 G HA3 -0.253 3.708 3.960 0.001 0.000 0.239 240 G C 1.056 176.004 174.900 0.080 0.000 0.982 240 G CA 1.288 46.422 45.100 0.057 0.000 0.650 240 G HN 1.337 nan 8.290 nan 0.000 0.527 241 M N -1.359 118.314 119.600 0.122 0.000 2.202 241 M HA 0.201 4.681 4.480 0.001 0.000 0.262 241 M C 0.561 177.005 176.300 0.240 0.000 1.063 241 M CA 1.446 56.848 55.300 0.170 0.000 1.097 241 M CB 0.041 32.749 32.600 0.181 0.000 1.382 241 M HN 0.345 nan 8.290 nan 0.000 0.413 242 Y N -0.357 119.939 120.300 -0.007 0.000 2.513 242 Y HA 0.492 5.043 4.550 0.001 0.000 0.340 242 Y C -1.394 174.449 175.900 -0.095 0.000 1.055 242 Y CA -1.308 56.761 58.100 -0.051 0.000 1.020 242 Y CB 1.540 39.957 38.460 -0.071 0.000 1.301 242 Y HN -0.016 nan 8.280 nan 0.000 0.453 243 M N 6.416 125.812 119.600 -0.339 0.000 2.204 243 M HA 0.625 5.105 4.480 0.001 0.000 0.293 243 M C -1.013 175.096 176.300 -0.318 0.000 0.994 243 M CA -1.019 54.132 55.300 -0.248 0.000 0.925 243 M CB 1.725 34.224 32.600 -0.169 0.000 1.577 243 M HN 0.396 nan 8.290 nan 0.000 0.439 244 V N 0.000 119.765 119.914 -0.249 0.000 2.409 244 V HA 0.000 4.120 4.120 0.001 0.000 0.244 244 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 244 V CB 0.000 31.722 31.823 -0.168 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556