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 2c7l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVE QADKKGAYLS NDEINALQAI VADSNKRLDV VNRLTSNASS DATA SEQUENCE IVANAYRALV AERPQVFNPG GPCFHHRNQA ACIRDLGFIL RYVTYSVLAG DATA SEQUENCE DTSVMDDRCL NGLRETYQAL GTPGDAVASG IKKMKEAALK IANDPNGITK DATA SEQUENCE GDCSQLMSEL ASYFDRAAAA VA 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 L N 3.629 124.850 121.223 -0.003 0.000 2.381 2 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 2 L C -0.681 176.200 176.870 0.019 0.000 0.997 2 L CA 0.011 54.857 54.840 0.010 0.000 0.818 2 L CB 2.011 44.074 42.059 0.007 0.000 1.310 2 L HN 0.771 nan 8.230 nan 0.000 0.416 3 D N 1.310 121.740 120.400 0.051 0.000 2.494 3 D HA 0.493 5.132 4.640 -0.000 0.000 0.259 3 D C 0.769 177.101 176.300 0.053 0.000 1.109 3 D CA -0.092 53.955 54.000 0.079 0.000 1.040 3 D CB 0.842 41.738 40.800 0.160 0.000 1.175 3 D HN 0.483 nan 8.370 nan 0.000 0.584 4 A N -0.633 122.179 122.820 -0.013 0.000 1.972 4 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 4 A C 1.936 179.377 177.584 -0.238 0.000 1.169 4 A CA 1.070 52.996 52.037 -0.185 0.000 0.635 4 A CB -1.059 17.725 19.000 -0.361 0.000 0.810 4 A HN 0.517 nan 8.150 nan 0.000 0.446 5 F N 0.935 120.894 119.950 0.014 0.000 2.206 5 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 5 F C 2.722 178.526 175.800 0.006 0.000 1.090 5 F CA 1.401 59.408 58.000 0.011 0.000 1.323 5 F CB -0.271 38.734 39.000 0.009 0.000 1.028 5 F HN 0.282 nan 8.300 nan 0.000 0.492 6 S N -0.161 115.647 115.700 0.180 0.000 2.528 6 S HA -0.015 4.455 4.470 -0.000 0.000 0.219 6 S C 1.816 176.444 174.600 0.047 0.000 0.985 6 S CA 0.196 58.453 58.200 0.095 0.000 0.914 6 S CB -0.338 62.908 63.200 0.076 0.000 0.776 6 S HN 0.314 nan 8.310 nan 0.000 0.526 7 R N 1.568 122.086 120.500 0.030 0.000 2.062 7 R HA 0.143 4.483 4.340 -0.000 0.000 0.229 7 R C 2.098 178.402 176.300 0.007 0.000 1.128 7 R CA 1.445 57.551 56.100 0.009 0.000 0.960 7 R CB -1.027 29.269 30.300 -0.007 0.000 0.855 7 R HN 0.262 nan 8.270 nan 0.000 0.432 8 V N 0.037 119.954 119.914 0.006 0.000 2.809 8 V HA -0.070 4.050 4.120 -0.000 0.000 0.256 8 V C 1.766 177.872 176.094 0.021 0.000 1.080 8 V CA 1.355 63.660 62.300 0.009 0.000 1.102 8 V CB 0.180 32.003 31.823 -0.000 0.000 0.705 8 V HN 0.298 nan 8.190 nan 0.000 0.475 9 V N -0.164 119.769 119.914 0.032 0.000 2.488 9 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 9 V C 2.381 178.478 176.094 0.005 0.000 1.046 9 V CA 2.182 64.496 62.300 0.024 0.000 1.053 9 V CB -0.273 31.572 31.823 0.038 0.000 0.679 9 V HN 0.667 nan 8.190 nan 0.000 0.458 10 E N -0.434 119.770 120.200 0.007 0.000 2.150 10 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 10 E C 2.202 178.799 176.600 -0.004 0.000 0.985 10 E CA 1.059 57.458 56.400 -0.001 0.000 0.814 10 E CB 0.088 29.788 29.700 0.001 0.000 0.752 10 E HN 0.675 nan 8.360 nan 0.000 0.466 11 Q N -0.436 119.364 119.800 0.000 0.000 2.137 11 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 11 Q C 2.080 178.080 176.000 -0.001 0.000 0.960 11 Q CA 1.046 56.850 55.803 0.000 0.000 0.847 11 Q CB 0.069 28.809 28.738 0.003 0.000 0.915 11 Q HN 0.245 nan 8.270 nan 0.000 0.448 12 A N 1.040 123.860 122.820 0.000 0.000 1.969 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 12 A C 1.633 179.202 177.584 -0.025 0.000 1.169 12 A CA 1.774 53.810 52.037 -0.003 0.000 0.635 12 A CB -0.427 18.576 19.000 0.004 0.000 0.810 12 A HN 0.372 nan 8.150 nan 0.000 0.445 13 D N -0.584 119.797 120.400 -0.031 0.000 2.149 13 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 13 D C 1.856 178.137 176.300 -0.031 0.000 0.972 13 D CA 1.138 55.111 54.000 -0.045 0.000 0.835 13 D CB -0.099 40.677 40.800 -0.040 0.000 0.966 13 D HN 0.336 nan 8.370 nan 0.000 0.476 14 K N -0.303 120.086 120.400 -0.019 0.000 2.442 14 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 14 K C 1.352 177.947 176.600 -0.009 0.000 1.042 14 K CA 0.904 57.184 56.287 -0.013 0.000 0.958 14 K CB 0.097 32.592 32.500 -0.008 0.000 0.766 14 K HN 0.365 nan 8.250 nan 0.000 0.474 15 K N -1.365 119.030 120.400 -0.008 0.000 2.402 15 K HA 0.144 4.464 4.320 -0.000 0.000 0.204 15 K C 0.582 177.180 176.600 -0.003 0.000 1.056 15 K CA 0.373 56.660 56.287 -0.001 0.000 1.069 15 K CB 0.769 33.273 32.500 0.006 0.000 0.888 15 K HN -0.009 nan 8.250 nan 0.000 0.546 16 G N 1.228 110.016 108.800 -0.019 0.000 2.338 16 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.296 16 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.296 16 G C -0.028 174.858 174.900 -0.024 0.000 1.040 16 G CA 0.304 45.384 45.100 -0.034 0.000 1.004 16 G HN 0.720 nan 8.290 nan 0.000 0.509 17 A N -0.704 122.102 122.820 -0.023 0.000 2.498 17 A HA 0.853 5.173 4.320 -0.000 0.000 0.298 17 A C -0.304 177.289 177.584 0.016 0.000 1.075 17 A CA -0.940 51.125 52.037 0.046 0.000 0.714 17 A CB 1.132 20.178 19.000 0.076 0.000 1.299 17 A HN 0.567 nan 8.150 nan 0.000 0.407 18 Y N 0.074 120.380 120.300 0.010 0.000 2.281 18 Y HA 0.401 4.951 4.550 0.000 0.000 0.337 18 Y C 0.633 176.542 175.900 0.015 0.000 1.304 18 Y CA 0.078 58.186 58.100 0.013 0.000 1.465 18 Y CB 0.313 38.780 38.460 0.012 0.000 1.350 18 Y HN 0.500 nan 8.280 nan 0.000 0.575 19 L N 1.598 122.933 121.223 0.187 0.000 2.416 19 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 19 L C 0.562 177.494 176.870 0.103 0.000 1.161 19 L CA 0.242 55.151 54.840 0.114 0.000 0.845 19 L CB 0.287 42.404 42.059 0.096 0.000 1.119 19 L HN 0.767 nan 8.230 nan 0.000 0.464 20 S N 1.766 117.509 115.700 0.071 0.000 2.634 20 S HA 0.114 4.584 4.470 -0.000 0.000 0.261 20 S C 1.041 175.665 174.600 0.040 0.000 1.271 20 S CA -0.137 58.094 58.200 0.051 0.000 0.985 20 S CB 0.478 63.702 63.200 0.039 0.000 0.968 20 S HN 0.660 nan 8.310 nan 0.000 0.568 21 N N 0.901 119.618 118.700 0.028 0.000 2.094 21 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 21 N C 1.045 176.568 175.510 0.023 0.000 1.023 21 N CA 2.170 55.233 53.050 0.023 0.000 0.857 21 N CB -0.475 38.020 38.487 0.014 0.000 1.013 21 N HN 0.657 nan 8.380 nan 0.000 0.426 22 D N -0.084 120.328 120.400 0.020 0.000 2.224 22 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 22 D C 1.461 177.771 176.300 0.018 0.000 0.965 22 D CA 0.733 54.743 54.000 0.017 0.000 0.852 22 D CB -0.132 40.675 40.800 0.013 0.000 0.947 22 D HN 0.551 nan 8.370 nan 0.000 0.494 23 E N -0.012 120.203 120.200 0.025 0.000 2.158 23 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 23 E C 1.966 178.588 176.600 0.037 0.000 0.982 23 E CA 0.263 56.679 56.400 0.026 0.000 0.823 23 E CB 0.350 30.071 29.700 0.034 0.000 0.766 23 E HN 0.232 nan 8.360 nan 0.000 0.468 24 I N 1.488 122.087 120.570 0.047 0.000 2.584 24 I HA -0.124 4.046 4.170 -0.000 0.000 0.255 24 I C 1.656 177.806 176.117 0.055 0.000 1.145 24 I CA 0.730 62.068 61.300 0.063 0.000 1.462 24 I CB -0.702 37.334 38.000 0.060 0.000 1.102 24 I HN 0.082 nan 8.210 nan 0.000 0.433 25 N N 1.644 120.366 118.700 0.037 0.000 2.216 25 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 25 N C 1.891 177.415 175.510 0.022 0.000 1.017 25 N CA 1.434 54.502 53.050 0.030 0.000 0.861 25 N CB -0.102 38.398 38.487 0.021 0.000 0.986 25 N HN 0.282 nan 8.380 nan 0.000 0.428 26 A N 0.013 122.839 122.820 0.010 0.000 2.119 26 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 26 A C 2.006 179.573 177.584 -0.029 0.000 1.153 26 A CA 0.696 52.727 52.037 -0.009 0.000 0.692 26 A CB -0.175 18.814 19.000 -0.017 0.000 0.799 26 A HN 0.115 nan 8.150 nan 0.000 0.458 27 L N -1.423 119.793 121.223 -0.011 0.000 2.354 27 L HA 0.077 4.417 4.340 -0.000 0.000 0.212 27 L C 2.300 179.227 176.870 0.094 0.000 1.091 27 L CA 1.411 56.236 54.840 -0.025 0.000 0.828 27 L CB -0.225 41.859 42.059 0.040 0.000 0.973 27 L HN 0.444 nan 8.230 nan 0.000 0.461 28 Q N -0.297 119.557 119.800 0.091 0.000 2.245 28 Q HA 0.016 4.356 4.340 -0.000 0.000 0.201 28 Q C 2.116 178.160 176.000 0.074 0.000 0.955 28 Q CA 1.416 57.279 55.803 0.100 0.000 0.870 28 Q CB -0.083 28.697 28.738 0.070 0.000 0.945 28 Q HN 0.402 nan 8.270 nan 0.000 0.461 29 A N -0.053 122.793 122.820 0.043 0.000 2.015 29 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 29 A C 1.966 179.568 177.584 0.030 0.000 1.163 29 A CA 1.091 53.144 52.037 0.027 0.000 0.646 29 A CB -0.484 18.521 19.000 0.008 0.000 0.806 29 A HN 0.455 nan 8.150 nan 0.000 0.448 30 I N -0.510 120.075 120.570 0.025 0.000 2.500 30 I HA -0.135 4.035 4.170 -0.000 0.000 0.252 30 I C 2.027 178.215 176.117 0.117 0.000 1.142 30 I CA 0.704 62.020 61.300 0.027 0.000 1.451 30 I CB -0.085 37.852 38.000 -0.105 0.000 1.093 30 I HN 0.121 nan 8.210 nan 0.000 0.430 31 V N 0.996 121.011 119.914 0.168 0.000 2.667 31 V HA -0.146 3.974 4.120 -0.000 0.000 0.252 31 V C 2.621 178.771 176.094 0.094 0.000 1.065 31 V CA 1.604 64.002 62.300 0.164 0.000 1.083 31 V CB -0.849 31.070 31.823 0.160 0.000 0.692 31 V HN 0.445 nan 8.190 nan 0.000 0.468 32 A N -0.311 122.554 122.820 0.074 0.000 1.968 32 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 32 A C 1.720 179.331 177.584 0.045 0.000 1.169 32 A CA 1.752 53.820 52.037 0.051 0.000 0.638 32 A CB -0.300 18.724 19.000 0.041 0.000 0.812 32 A HN 0.504 nan 8.150 nan 0.000 0.446 33 D N -1.261 119.169 120.400 0.049 0.000 2.395 33 D HA 0.077 4.717 4.640 -0.000 0.000 0.213 33 D C 1.913 178.245 176.300 0.054 0.000 1.110 33 D CA 0.738 54.763 54.000 0.043 0.000 0.835 33 D CB 0.281 41.101 40.800 0.034 0.000 0.965 33 D HN 0.464 nan 8.370 nan 0.000 0.505 34 S N -0.228 115.513 115.700 0.068 0.000 2.419 34 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 34 S C 1.806 176.443 174.600 0.062 0.000 1.016 34 S CA 0.743 58.990 58.200 0.079 0.000 0.974 34 S CB -0.095 63.164 63.200 0.098 0.000 0.786 34 S HN 0.095 nan 8.310 nan 0.000 0.492 35 N N 2.024 120.754 118.700 0.050 0.000 2.188 35 N HA 0.044 4.784 4.740 -0.000 0.000 0.184 35 N C 1.584 177.119 175.510 0.041 0.000 1.018 35 N CA 1.266 54.340 53.050 0.041 0.000 0.858 35 N CB -0.241 38.266 38.487 0.033 0.000 0.989 35 N HN 0.623 nan 8.380 nan 0.000 0.426 36 K N 0.267 120.692 120.400 0.042 0.000 2.228 36 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 36 K C 2.006 178.636 176.600 0.049 0.000 1.051 36 K CA 0.355 56.667 56.287 0.041 0.000 0.960 36 K CB 0.169 32.691 32.500 0.036 0.000 0.743 36 K HN 0.099 nan 8.250 nan 0.000 0.458 37 R N 1.439 121.974 120.500 0.057 0.000 2.075 37 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 37 R C 1.933 178.276 176.300 0.071 0.000 1.126 37 R CA 1.041 57.183 56.100 0.070 0.000 0.963 37 R CB -0.135 30.213 30.300 0.079 0.000 0.858 37 R HN 0.124 nan 8.270 nan 0.000 0.435 38 L N 0.719 121.979 121.223 0.063 0.000 2.376 38 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 38 L C 1.498 178.398 176.870 0.051 0.000 1.133 38 L CA 0.577 55.451 54.840 0.057 0.000 0.816 38 L CB -0.227 41.862 42.059 0.050 0.000 0.933 38 L HN 0.229 nan 8.230 nan 0.000 0.449 39 D N -0.445 119.984 120.400 0.048 0.000 2.162 39 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 39 D C 2.290 178.620 176.300 0.050 0.000 0.967 39 D CA 0.962 54.988 54.000 0.043 0.000 0.840 39 D CB 0.277 41.100 40.800 0.038 0.000 0.972 39 D HN 0.102 nan 8.370 nan 0.000 0.482 40 V N 0.794 120.743 119.914 0.059 0.000 2.379 40 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 40 V C 2.609 178.748 176.094 0.076 0.000 1.044 40 V CA 0.888 63.231 62.300 0.072 0.000 1.036 40 V CB -0.337 31.537 31.823 0.084 0.000 0.664 40 V HN 0.038 nan 8.190 nan 0.000 0.453 41 V N 0.774 120.732 119.914 0.074 0.000 2.759 41 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 41 V C 2.186 178.315 176.094 0.059 0.000 1.080 41 V CA 1.674 64.017 62.300 0.072 0.000 1.101 41 V CB -0.814 31.055 31.823 0.076 0.000 0.698 41 V HN 0.561 nan 8.190 nan 0.000 0.477 42 N N 0.379 119.111 118.700 0.052 0.000 2.251 42 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 42 N C 2.021 177.555 175.510 0.040 0.000 1.019 42 N CA 0.883 53.958 53.050 0.042 0.000 0.862 42 N CB -0.182 38.326 38.487 0.036 0.000 0.992 42 N HN 0.425 nan 8.380 nan 0.000 0.429 43 R N 0.595 121.121 120.500 0.045 0.000 2.115 43 R HA 0.088 4.428 4.340 -0.000 0.000 0.230 43 R C 2.103 178.433 176.300 0.049 0.000 1.111 43 R CA 0.690 56.816 56.100 0.043 0.000 0.976 43 R CB -0.180 30.147 30.300 0.045 0.000 0.870 43 R HN 0.187 nan 8.270 nan 0.000 0.445 44 L N -0.582 120.678 121.223 0.061 0.000 2.179 44 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 44 L C 2.108 179.006 176.870 0.046 0.000 1.096 44 L CA 1.075 55.958 54.840 0.071 0.000 0.779 44 L CB -0.416 41.698 42.059 0.091 0.000 0.922 44 L HN 0.170 nan 8.230 nan 0.000 0.443 45 T N -0.946 113.629 114.554 0.035 0.000 2.812 45 T HA -0.118 4.232 4.350 -0.000 0.000 0.264 45 T C 2.144 176.855 174.700 0.018 0.000 1.042 45 T CA 1.599 63.712 62.100 0.021 0.000 1.140 45 T CB -0.017 68.868 68.868 0.028 0.000 0.870 45 T HN 0.247 nan 8.240 nan 0.000 0.445 46 S N 1.827 117.541 115.700 0.023 0.000 2.383 46 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 46 S C 1.533 176.142 174.600 0.015 0.000 1.026 46 S CA 0.671 58.881 58.200 0.018 0.000 0.981 46 S CB -0.132 63.080 63.200 0.019 0.000 0.818 46 S HN 0.474 nan 8.310 nan 0.000 0.472 47 N N 1.001 119.713 118.700 0.021 0.000 2.279 47 N HA 0.359 5.099 4.740 -0.000 0.000 0.226 47 N C 1.153 176.676 175.510 0.022 0.000 1.126 47 N CA 0.315 53.377 53.050 0.020 0.000 0.846 47 N CB 0.452 38.953 38.487 0.024 0.000 1.050 47 N HN 0.303 nan 8.380 nan 0.000 0.502 48 A N 1.031 123.862 122.820 0.017 0.000 1.841 48 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 48 A C 2.372 179.959 177.584 0.005 0.000 1.199 48 A CA 1.753 53.798 52.037 0.014 0.000 0.621 48 A CB -0.687 18.312 19.000 -0.001 0.000 0.835 48 A HN 0.257 nan 8.150 nan 0.000 0.445 49 S N 0.362 116.058 115.700 -0.007 0.000 2.383 49 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 49 S C 2.219 176.811 174.600 -0.013 0.000 1.030 49 S CA 1.604 59.792 58.200 -0.019 0.000 1.002 49 S CB -0.383 62.803 63.200 -0.023 0.000 0.829 49 S HN 0.685 nan 8.310 nan 0.000 0.467 50 S N 1.555 117.253 115.700 -0.002 0.000 2.371 50 S HA 0.088 4.558 4.470 -0.000 0.000 0.224 50 S C 1.803 176.409 174.600 0.009 0.000 1.029 50 S CA 0.805 59.007 58.200 0.002 0.000 0.978 50 S CB -0.364 62.838 63.200 0.004 0.000 0.833 50 S HN 0.417 nan 8.310 nan 0.000 0.466 51 I N 2.035 122.616 120.570 0.018 0.000 2.252 51 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 51 I C 2.468 178.605 176.117 0.033 0.000 1.102 51 I CA 1.059 62.375 61.300 0.027 0.000 1.385 51 I CB -0.484 37.546 38.000 0.050 0.000 1.064 51 I HN 0.257 nan 8.210 nan 0.000 0.414 52 V N -1.270 118.664 119.914 0.033 0.000 2.591 52 V HA -0.007 4.113 4.120 -0.000 0.000 0.249 52 V C 2.503 178.615 176.094 0.030 0.000 1.053 52 V CA 1.324 63.645 62.300 0.035 0.000 1.068 52 V CB -1.116 30.713 31.823 0.009 0.000 0.689 52 V HN 0.284 nan 8.190 nan 0.000 0.462 53 A N 1.155 123.979 122.820 0.008 0.000 1.898 53 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 53 A C 2.003 179.626 177.584 0.066 0.000 1.181 53 A CA 2.185 54.228 52.037 0.010 0.000 0.620 53 A CB -0.951 18.041 19.000 -0.013 0.000 0.819 53 A HN 0.638 nan 8.150 nan 0.000 0.442 54 N N -0.206 118.518 118.700 0.040 0.000 2.300 54 N HA 0.095 4.834 4.740 -0.000 0.000 0.179 54 N C 1.738 177.263 175.510 0.026 0.000 1.016 54 N CA 0.951 54.018 53.050 0.029 0.000 0.876 54 N CB -0.191 38.301 38.487 0.008 0.000 0.979 54 N HN 0.445 nan 8.380 nan 0.000 0.432 55 A N -0.149 122.694 122.820 0.039 0.000 2.015 55 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 55 A C 1.929 179.540 177.584 0.045 0.000 1.163 55 A CA 0.934 52.989 52.037 0.031 0.000 0.646 55 A CB -0.723 18.302 19.000 0.042 0.000 0.806 55 A HN 0.500 nan 8.150 nan 0.000 0.448 56 Y N 0.341 120.598 120.300 -0.071 0.000 2.153 56 Y HA -0.106 4.444 4.550 -0.000 0.000 0.289 56 Y C 2.430 178.215 175.900 -0.192 0.000 1.127 56 Y CA 1.785 59.804 58.100 -0.135 0.000 1.131 56 Y CB -0.308 38.073 38.460 -0.131 0.000 0.995 56 Y HN 0.205 nan 8.280 nan 0.000 0.505 57 R N 0.020 120.479 120.500 -0.069 0.000 2.139 57 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 57 R C 2.316 178.505 176.300 -0.185 0.000 1.145 57 R CA 1.167 57.176 56.100 -0.152 0.000 0.976 57 R CB -0.488 29.798 30.300 -0.023 0.000 0.866 57 R HN 0.487 nan 8.270 nan 0.000 0.449 58 A N 0.524 123.265 122.820 -0.131 0.000 1.975 58 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 58 A C 1.964 179.474 177.584 -0.122 0.000 1.170 58 A CA 0.478 52.454 52.037 -0.101 0.000 0.656 58 A CB -0.160 18.806 19.000 -0.058 0.000 0.821 58 A HN 0.200 nan 8.150 nan 0.000 0.449 59 L N 0.655 121.778 121.223 -0.167 0.000 2.109 59 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 59 L C 2.486 179.249 176.870 -0.178 0.000 1.086 59 L CA 2.227 56.993 54.840 -0.124 0.000 0.760 59 L CB -0.420 41.599 42.059 -0.066 0.000 0.910 59 L HN 0.346 nan 8.230 nan 0.000 0.437 60 V N -2.542 117.068 119.914 -0.506 0.000 2.626 60 V HA -0.077 4.043 4.120 -0.000 0.000 0.252 60 V C 2.389 178.376 176.094 -0.179 0.000 1.067 60 V CA 1.403 63.406 62.300 -0.496 0.000 1.081 60 V CB -1.653 29.667 31.823 -0.840 0.000 0.686 60 V HN 0.383 nan 8.190 nan 0.000 0.468 61 A N -0.028 122.695 122.820 -0.162 0.000 1.930 61 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 61 A C 2.337 179.893 177.584 -0.047 0.000 1.176 61 A CA 1.478 53.462 52.037 -0.088 0.000 0.632 61 A CB -0.494 18.456 19.000 -0.084 0.000 0.819 61 A HN 0.640 nan 8.150 nan 0.000 0.445 62 E N -0.436 119.741 120.200 -0.040 0.000 2.112 62 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 62 E C 0.316 176.921 176.600 0.009 0.000 0.979 62 E CA 0.455 56.847 56.400 -0.013 0.000 0.814 62 E CB 0.114 29.809 29.700 -0.009 0.000 0.762 62 E HN 0.451 nan 8.360 nan 0.000 0.460 63 R N 0.415 120.940 120.500 0.042 0.000 2.629 63 R HA 0.182 4.522 4.340 -0.000 0.000 0.277 63 R C -2.075 174.303 176.300 0.130 0.000 1.637 63 R CA -1.177 54.965 56.100 0.071 0.000 1.663 63 R CB 1.416 31.766 30.300 0.084 0.000 1.228 63 R HN 0.129 nan 8.270 nan 0.000 0.632 64 P HA -0.182 nan 4.420 nan 0.000 0.219 64 P C 0.391 177.733 177.300 0.069 0.000 1.150 64 P CA 1.201 64.349 63.100 0.081 0.000 0.814 64 P CB 0.538 32.249 31.700 0.018 0.000 0.787 65 Q N 0.139 119.946 119.800 0.010 0.000 2.181 65 Q HA -0.092 4.248 4.340 -0.000 0.000 0.205 65 Q C 2.262 178.213 176.000 -0.083 0.000 0.980 65 Q CA 1.246 57.025 55.803 -0.040 0.000 0.862 65 Q CB -1.822 26.886 28.738 -0.049 0.000 0.905 65 Q HN 0.120 nan 8.270 nan 0.000 0.429 66 V N -0.231 119.613 119.914 -0.117 0.000 2.427 66 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 66 V C 1.401 177.202 176.094 -0.487 0.000 1.051 66 V CA 1.585 63.681 62.300 -0.340 0.000 1.048 66 V CB -0.433 31.092 31.823 -0.498 0.000 0.666 66 V HN 0.310 nan 8.190 nan 0.000 0.456 67 F N 0.446 120.379 119.950 -0.029 0.000 2.714 67 F HA 0.192 4.719 4.527 -0.000 0.000 0.294 67 F C 1.325 177.172 175.800 0.077 0.000 1.120 67 F CA -0.251 57.768 58.000 0.031 0.000 1.398 67 F CB -0.247 38.753 39.000 -0.001 0.000 1.120 67 F HN 0.322 nan 8.300 nan 0.000 0.589 68 N N 0.832 119.569 118.700 0.062 0.000 2.478 68 N HA 0.292 5.032 4.740 -0.000 0.000 0.275 68 N C -2.854 172.365 175.510 -0.485 0.000 1.221 68 N CA -1.857 51.079 53.050 -0.190 0.000 0.979 68 N CB 0.200 38.599 38.487 -0.146 0.000 1.202 68 N HN -0.282 nan 8.380 nan 0.000 0.564 69 P HA -0.037 nan 4.420 nan 0.000 0.259 69 P C 0.772 177.886 177.300 -0.310 0.000 1.163 69 P CA 1.456 64.106 63.100 -0.750 0.000 0.760 69 P CB 0.214 31.522 31.700 -0.653 0.000 0.762 70 G N 1.896 110.586 108.800 -0.183 0.000 2.213 70 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.236 70 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.236 70 G C 0.597 175.439 174.900 -0.097 0.000 0.991 70 G CA -0.222 44.816 45.100 -0.104 0.000 0.629 70 G HN 0.887 nan 8.290 nan 0.000 0.517 71 G N 0.095 108.822 108.800 -0.122 0.000 2.528 71 G HA2 0.583 4.543 3.960 -0.000 0.000 0.289 71 G HA3 0.583 4.543 3.960 -0.000 0.000 0.289 71 G C -0.727 174.098 174.900 -0.125 0.000 1.192 71 G CA -0.355 44.664 45.100 -0.136 0.000 0.921 71 G HN 0.081 nan 8.290 nan 0.000 0.512 72 P HA 0.061 nan 4.420 nan 0.000 0.229 72 P C 0.867 178.081 177.300 -0.144 0.000 1.160 72 P CA 0.485 63.501 63.100 -0.140 0.000 0.777 72 P CB 0.412 32.013 31.700 -0.165 0.000 0.814 73 C N -1.087 118.086 119.300 -0.212 0.000 2.638 73 C HA 0.405 4.865 4.460 -0.000 0.000 0.282 73 C C 0.167 175.183 174.990 0.043 0.000 1.473 73 C CA -0.865 58.075 59.018 -0.130 0.000 1.781 73 C CB -2.342 25.221 27.740 -0.295 0.000 2.780 73 C HN 0.008 nan 8.230 nan 0.000 0.531 74 F N 2.263 122.085 119.950 -0.214 0.000 2.370 74 F HA 0.642 5.169 4.527 -0.000 0.000 0.324 74 F C 0.326 175.883 175.800 -0.406 0.000 1.116 74 F CA 0.673 58.515 58.000 -0.264 0.000 1.123 74 F CB 0.230 39.019 39.000 -0.352 0.000 1.238 74 F HN 0.662 nan 8.300 nan 0.000 0.536 75 H N 1.188 119.697 119.070 -0.936 0.000 4.365 75 H HA -0.136 4.420 4.556 -0.000 0.000 0.530 75 H C 0.156 175.296 175.328 -0.314 0.000 1.566 75 H CA 0.151 55.776 56.048 -0.705 0.000 1.803 75 H CB -0.522 29.031 29.762 -0.347 0.000 3.065 75 H HN 0.846 nan 8.280 nan 0.000 0.516 76 H N 0.787 119.804 119.070 -0.088 0.000 2.456 76 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 76 H C 2.361 177.680 175.328 -0.016 0.000 1.079 76 H CA 0.991 57.012 56.048 -0.045 0.000 1.322 76 H CB 0.253 29.986 29.762 -0.047 0.000 1.388 76 H HN 0.297 nan 8.280 nan 0.000 0.538 77 R N 1.014 121.586 120.500 0.121 0.000 2.092 77 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 77 R C 1.288 177.635 176.300 0.079 0.000 1.119 77 R CA 1.476 57.623 56.100 0.078 0.000 0.970 77 R CB -0.148 30.189 30.300 0.062 0.000 0.864 77 R HN 0.476 nan 8.270 nan 0.000 0.440 78 N N -0.264 118.492 118.700 0.094 0.000 2.250 78 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 78 N C 1.751 177.341 175.510 0.133 0.000 1.017 78 N CA 0.634 53.742 53.050 0.096 0.000 0.866 78 N CB 0.099 38.629 38.487 0.071 0.000 0.985 78 N HN 0.169 nan 8.380 nan 0.000 0.429 79 Q N 0.642 120.536 119.800 0.157 0.000 2.124 79 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 79 Q C 2.076 178.087 176.000 0.019 0.000 0.977 79 Q CA 1.179 57.102 55.803 0.199 0.000 0.850 79 Q CB -0.307 28.568 28.738 0.229 0.000 0.901 79 Q HN 0.409 nan 8.270 nan 0.000 0.429 80 A N 1.179 124.001 122.820 0.003 0.000 1.929 80 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 80 A C 2.362 179.912 177.584 -0.057 0.000 1.176 80 A CA 1.529 53.526 52.037 -0.067 0.000 0.628 80 A CB -0.566 18.405 19.000 -0.048 0.000 0.816 80 A HN 0.346 nan 8.150 nan 0.000 0.444 81 A N -1.204 121.620 122.820 0.006 0.000 1.933 81 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 81 A C 2.339 179.947 177.584 0.039 0.000 1.175 81 A CA 1.641 53.694 52.037 0.027 0.000 0.628 81 A CB -1.291 17.754 19.000 0.074 0.000 0.814 81 A HN 0.684 nan 8.150 nan 0.000 0.444 82 C N -0.671 118.676 119.300 0.078 0.000 2.466 82 C HA 0.015 4.475 4.460 -0.000 0.000 0.278 82 C C 2.560 177.585 174.990 0.058 0.000 1.288 82 C CA 0.981 60.082 59.018 0.138 0.000 1.722 82 C CB -1.298 26.641 27.740 0.332 0.000 2.017 82 C HN 0.604 nan 8.230 nan 0.000 0.488 83 I N 0.386 120.908 120.570 -0.081 0.000 2.315 83 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 83 I C 2.857 178.874 176.117 -0.167 0.000 1.117 83 I CA 1.373 62.571 61.300 -0.170 0.000 1.404 83 I CB -0.657 37.146 38.000 -0.329 0.000 1.071 83 I HN 0.347 nan 8.210 nan 0.000 0.419 84 R N 1.095 121.465 120.500 -0.217 0.000 2.073 84 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 84 R C 1.715 177.664 176.300 -0.586 0.000 1.134 84 R CA 2.111 57.953 56.100 -0.430 0.000 0.952 84 R CB -0.183 29.878 30.300 -0.400 0.000 0.850 84 R HN 0.247 nan 8.270 nan 0.000 0.433 85 D N 0.273 120.547 120.400 -0.211 0.000 2.178 85 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 85 D C 1.619 178.006 176.300 0.146 0.000 0.974 85 D CA 0.680 54.731 54.000 0.085 0.000 0.841 85 D CB 0.023 40.977 40.800 0.258 0.000 0.953 85 D HN 0.122 nan 8.370 nan 0.000 0.478 86 L N -0.067 121.202 121.223 0.076 0.000 2.217 86 L HA 0.141 4.481 4.340 -0.000 0.000 0.211 86 L C 2.283 179.206 176.870 0.089 0.000 1.107 86 L CA 1.183 56.094 54.840 0.118 0.000 0.783 86 L CB -0.904 41.221 42.059 0.110 0.000 0.919 86 L HN 0.071 nan 8.230 nan 0.000 0.442 87 G N -2.004 106.782 108.800 -0.024 0.000 2.464 87 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 87 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 87 G C 1.405 176.342 174.900 0.062 0.000 1.138 87 G CA 0.129 45.203 45.100 -0.043 0.000 0.793 87 G HN 0.219 nan 8.290 nan 0.000 0.539 88 F N 1.240 121.235 119.950 0.076 0.000 2.098 88 F HA 0.104 4.631 4.527 -0.000 0.000 0.294 88 F C 2.669 178.593 175.800 0.206 0.000 1.107 88 F CA -0.352 57.735 58.000 0.144 0.000 1.234 88 F CB -0.635 38.487 39.000 0.204 0.000 1.002 88 F HN -0.007 nan 8.300 nan 0.000 0.472 89 I N -0.231 120.562 120.570 0.372 0.000 2.151 89 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 89 I C 2.523 178.713 176.117 0.121 0.000 1.080 89 I CA 1.299 62.741 61.300 0.236 0.000 1.339 89 I CB -1.422 36.710 38.000 0.220 0.000 1.039 89 I HN 0.150 nan 8.210 nan 0.000 0.409 90 L N 0.902 122.196 121.223 0.118 0.000 2.046 90 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 90 L C 2.771 179.581 176.870 -0.099 0.000 1.077 90 L CA 1.778 56.648 54.840 0.049 0.000 0.747 90 L CB -0.694 41.436 42.059 0.119 0.000 0.896 90 L HN 0.104 nan 8.230 nan 0.000 0.432 91 R N -2.097 118.307 120.500 -0.159 0.000 2.120 91 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 91 R C 2.052 177.823 176.300 -0.883 0.000 1.123 91 R CA 1.693 57.495 56.100 -0.497 0.000 0.975 91 R CB -0.254 29.734 30.300 -0.519 0.000 0.866 91 R HN 0.434 nan 8.270 nan 0.000 0.446 92 Y N -1.215 118.834 120.300 -0.419 0.000 2.490 92 Y HA -0.027 4.523 4.550 -0.000 0.000 0.285 92 Y C 2.033 177.778 175.900 -0.260 0.000 1.117 92 Y CA 0.373 58.273 58.100 -0.333 0.000 1.262 92 Y CB 0.318 38.682 38.460 -0.160 0.000 1.043 92 Y HN -0.146 nan 8.280 nan 0.000 0.553 93 V N -1.000 118.811 119.914 -0.170 0.000 2.453 93 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 93 V C 2.066 178.043 176.094 -0.195 0.000 1.048 93 V CA 2.276 64.402 62.300 -0.290 0.000 1.049 93 V CB -0.754 30.686 31.823 -0.639 0.000 0.672 93 V HN 0.380 nan 8.190 nan 0.000 0.457 94 T N -0.747 113.707 114.554 -0.166 0.000 2.777 94 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 94 T C 1.836 176.565 174.700 0.048 0.000 1.040 94 T CA 1.490 63.553 62.100 -0.062 0.000 1.141 94 T CB -0.324 68.486 68.868 -0.096 0.000 0.868 94 T HN 0.385 nan 8.240 nan 0.000 0.444 95 Y N 1.720 121.964 120.300 -0.093 0.000 2.293 95 Y HA 0.015 4.565 4.550 -0.000 0.000 0.291 95 Y C 2.891 178.727 175.900 -0.107 0.000 1.137 95 Y CA -0.175 57.874 58.100 -0.085 0.000 1.202 95 Y CB -0.972 37.441 38.460 -0.079 0.000 0.990 95 Y HN 0.179 nan 8.280 nan 0.000 0.537 96 S N -0.812 114.861 115.700 -0.045 0.000 2.414 96 S HA -0.074 4.395 4.470 -0.000 0.000 0.227 96 S C 2.236 176.690 174.600 -0.242 0.000 1.022 96 S CA 0.921 58.922 58.200 -0.331 0.000 0.958 96 S CB -0.341 62.366 63.200 -0.821 0.000 0.797 96 S HN 0.209 nan 8.310 nan 0.000 0.493 97 V N 1.657 121.559 119.914 -0.020 0.000 2.667 97 V HA -0.001 4.119 4.120 -0.000 0.000 0.252 97 V C 2.006 178.177 176.094 0.128 0.000 1.065 97 V CA 1.055 63.467 62.300 0.187 0.000 1.083 97 V CB -0.465 31.470 31.823 0.188 0.000 0.692 97 V HN 0.397 nan 8.190 nan 0.000 0.468 98 L N 0.050 121.328 121.223 0.092 0.000 2.068 98 L HA 0.002 4.342 4.340 -0.000 0.000 0.204 98 L C 2.495 179.418 176.870 0.087 0.000 1.076 98 L CA 1.541 56.435 54.840 0.090 0.000 0.753 98 L CB -0.370 41.741 42.059 0.086 0.000 0.910 98 L HN 0.297 nan 8.230 nan 0.000 0.439 99 A N -0.899 121.955 122.820 0.057 0.000 2.014 99 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 99 A C 1.836 179.454 177.584 0.057 0.000 1.163 99 A CA 1.115 53.185 52.037 0.056 0.000 0.652 99 A CB -0.723 18.286 19.000 0.014 0.000 0.808 99 A HN 0.685 nan 8.150 nan 0.000 0.449 100 G N -1.116 107.719 108.800 0.057 0.000 2.212 100 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.266 100 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.266 100 G C 0.031 174.977 174.900 0.076 0.000 0.978 100 G CA 0.775 45.920 45.100 0.075 0.000 0.632 100 G HN 0.756 nan 8.290 nan 0.000 0.537 101 D N -1.918 118.489 120.400 0.011 0.000 2.433 101 D HA 0.681 5.321 4.640 -0.000 0.000 0.236 101 D C 1.045 177.280 176.300 -0.109 0.000 1.026 101 D CA 0.251 54.247 54.000 -0.007 0.000 0.884 101 D CB 1.549 42.344 40.800 -0.008 0.000 1.384 101 D HN -0.080 nan 8.370 nan 0.000 0.477 102 T N -0.121 114.380 114.554 -0.087 0.000 3.086 102 T HA 0.011 4.361 4.350 -0.000 0.000 0.250 102 T C 1.674 176.321 174.700 -0.088 0.000 1.074 102 T CA 0.942 62.944 62.100 -0.165 0.000 0.988 102 T CB -0.295 68.533 68.868 -0.067 0.000 0.988 102 T HN 0.421 nan 8.240 nan 0.000 0.530 103 S N 0.617 116.288 115.700 -0.049 0.000 2.387 103 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 103 S C 1.940 176.521 174.600 -0.031 0.000 1.035 103 S CA 1.626 59.806 58.200 -0.034 0.000 1.014 103 S CB -0.992 62.196 63.200 -0.020 0.000 0.836 103 S HN 0.391 nan 8.310 nan 0.000 0.466 104 V N 1.996 121.906 119.914 -0.007 0.000 2.295 104 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 104 V C 2.660 178.783 176.094 0.047 0.000 1.049 104 V CA 2.183 64.521 62.300 0.064 0.000 1.024 104 V CB -0.935 30.982 31.823 0.158 0.000 0.648 104 V HN 0.542 nan 8.190 nan 0.000 0.447 105 M N 0.075 119.678 119.600 0.005 0.000 2.175 105 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 105 M C 1.860 178.055 176.300 -0.175 0.000 1.063 105 M CA 1.927 57.169 55.300 -0.096 0.000 1.119 105 M CB -0.264 32.287 32.600 -0.081 0.000 1.377 105 M HN 0.359 nan 8.290 nan 0.000 0.415 106 D N 0.592 120.924 120.400 -0.113 0.000 2.085 106 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 106 D C 1.569 177.798 176.300 -0.118 0.000 0.981 106 D CA 1.455 55.395 54.000 -0.100 0.000 0.834 106 D CB -0.662 40.102 40.800 -0.059 0.000 0.992 106 D HN 0.361 nan 8.370 nan 0.000 0.457 107 D N 0.638 120.978 120.400 -0.100 0.000 2.087 107 D HA -0.123 4.517 4.640 -0.000 0.000 0.192 107 D C 1.569 177.789 176.300 -0.135 0.000 0.993 107 D CA 1.081 55.025 54.000 -0.094 0.000 0.828 107 D CB -0.143 40.621 40.800 -0.060 0.000 0.968 107 D HN 0.304 nan 8.370 nan 0.000 0.448 108 R N -0.096 120.295 120.500 -0.181 0.000 2.831 108 R HA 0.373 4.713 4.340 -0.000 0.000 0.337 108 R C 0.341 176.340 176.300 -0.500 0.000 1.200 108 R CA -0.102 55.851 56.100 -0.244 0.000 1.088 108 R CB -0.098 30.131 30.300 -0.119 0.000 1.397 108 R HN 0.282 nan 8.270 nan 0.000 0.581 109 C N -0.873 118.129 119.300 -0.497 0.000 4.177 109 C HA 0.246 4.706 4.460 -0.000 0.000 0.503 109 C C 0.862 175.654 174.990 -0.330 0.000 1.058 109 C CA -0.070 58.592 59.018 -0.594 0.000 2.443 109 C CB -0.077 27.044 27.740 -1.032 0.000 3.256 109 C HN 0.419 nan 8.230 nan 0.000 0.403 110 L N 2.464 123.536 121.223 -0.252 0.000 2.554 110 L HA 0.277 4.617 4.340 -0.000 0.000 0.225 110 L C 1.993 178.783 176.870 -0.133 0.000 1.104 110 L CA 1.009 55.754 54.840 -0.158 0.000 0.866 110 L CB -1.187 40.807 42.059 -0.109 0.000 1.047 110 L HN 0.476 nan 8.230 nan 0.000 0.468 111 N N 0.819 119.435 118.700 -0.141 0.000 2.020 111 N HA -0.181 4.558 4.740 -0.000 0.000 0.199 111 N C 1.152 176.603 175.510 -0.098 0.000 1.059 111 N CA 1.926 54.911 53.050 -0.108 0.000 0.877 111 N CB -0.208 38.214 38.487 -0.109 0.000 1.078 111 N HN 0.337 nan 8.380 nan 0.000 0.452 112 G N 0.237 108.970 108.800 -0.113 0.000 4.294 112 G HA2 0.338 4.298 3.960 -0.000 0.000 0.301 112 G HA3 0.338 4.298 3.960 -0.000 0.000 0.301 112 G C 0.904 175.713 174.900 -0.150 0.000 1.321 112 G CA -0.342 44.696 45.100 -0.103 0.000 1.190 112 G HN 0.220 nan 8.290 nan 0.000 0.600 113 L N 0.119 121.229 121.223 -0.187 0.000 2.127 113 L HA 0.300 4.640 4.340 -0.000 0.000 0.203 113 L C 2.628 179.298 176.870 -0.333 0.000 1.080 113 L CA 1.290 55.931 54.840 -0.330 0.000 0.768 113 L CB -0.234 41.635 42.059 -0.317 0.000 0.924 113 L HN 0.317 nan 8.230 nan 0.000 0.444 114 R N -0.643 119.779 120.500 -0.131 0.000 2.120 114 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 114 R C 1.895 178.195 176.300 -0.000 0.000 1.123 114 R CA 1.467 57.559 56.100 -0.012 0.000 0.975 114 R CB 0.099 30.408 30.300 0.014 0.000 0.866 114 R HN 0.331 nan 8.270 nan 0.000 0.446 115 E N -0.958 119.217 120.200 -0.042 0.000 2.152 115 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 115 E C 1.764 178.353 176.600 -0.018 0.000 0.983 115 E CA 1.494 57.882 56.400 -0.021 0.000 0.818 115 E CB 0.032 29.713 29.700 -0.031 0.000 0.758 115 E HN 0.236 nan 8.360 nan 0.000 0.467 116 T N -0.279 114.228 114.554 -0.079 0.000 2.770 116 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 116 T C 1.461 176.206 174.700 0.074 0.000 1.039 116 T CA 0.976 63.038 62.100 -0.063 0.000 1.142 116 T CB -0.380 68.373 68.868 -0.192 0.000 0.868 116 T HN 0.300 nan 8.240 nan 0.000 0.435 117 Y N 0.784 121.097 120.300 0.021 0.000 2.293 117 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 117 Y C 2.928 178.836 175.900 0.013 0.000 1.137 117 Y CA 0.366 58.479 58.100 0.021 0.000 1.202 117 Y CB -0.008 38.467 38.460 0.025 0.000 0.990 117 Y HN 0.169 nan 8.280 nan 0.000 0.537 118 Q N 0.702 120.602 119.800 0.167 0.000 2.123 118 Q HA -0.076 4.264 4.340 -0.000 0.000 0.199 118 Q C 2.142 178.184 176.000 0.069 0.000 0.966 118 Q CA 1.487 57.345 55.803 0.093 0.000 0.845 118 Q CB -0.225 28.550 28.738 0.063 0.000 0.907 118 Q HN 0.359 nan 8.270 nan 0.000 0.439 119 A N -1.071 121.790 122.820 0.068 0.000 2.208 119 A HA 0.066 4.385 4.320 -0.000 0.000 0.209 119 A C 1.338 178.959 177.584 0.061 0.000 1.161 119 A CA 0.528 52.596 52.037 0.051 0.000 0.782 119 A CB 0.049 19.071 19.000 0.036 0.000 0.816 119 A HN 0.368 nan 8.150 nan 0.000 0.477 120 L N -2.288 118.989 121.223 0.090 0.000 2.609 120 L HA 0.345 4.685 4.340 -0.000 0.000 0.230 120 L C 1.691 178.598 176.870 0.062 0.000 1.087 120 L CA 1.215 56.108 54.840 0.089 0.000 0.874 120 L CB 0.148 42.291 42.059 0.139 0.000 1.114 120 L HN 0.547 nan 8.230 nan 0.000 0.488 121 G N -0.888 107.943 108.800 0.053 0.000 2.175 121 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 121 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 121 G C 0.540 175.428 174.900 -0.019 0.000 0.982 121 G CA 0.345 45.455 45.100 0.016 0.000 0.641 121 G HN 0.255 nan 8.290 nan 0.000 0.527 122 T N 2.472 117.013 114.554 -0.022 0.000 2.834 122 T HA 0.409 4.759 4.350 -0.000 0.000 0.298 122 T C -0.344 174.271 174.700 -0.141 0.000 0.966 122 T CA -0.142 61.872 62.100 -0.144 0.000 1.141 122 T CB 1.642 70.340 68.868 -0.284 0.000 0.905 122 T HN 0.076 nan 8.240 nan 0.000 0.535 123 P HA -0.100 nan 4.420 nan 0.000 0.203 123 P C 1.289 178.551 177.300 -0.063 0.000 1.002 123 P CA 2.206 65.245 63.100 -0.102 0.000 0.964 123 P CB -0.039 31.591 31.700 -0.117 0.000 0.727 124 G N -2.165 106.585 108.800 -0.084 0.000 3.180 124 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.197 124 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.197 124 G C 0.841 175.754 174.900 0.023 0.000 1.149 124 G CA 0.493 45.600 45.100 0.012 0.000 0.847 124 G HN 0.479 nan 8.290 nan 0.000 0.469 125 D N 1.924 122.329 120.400 0.008 0.000 2.269 125 D HA 0.324 4.964 4.640 -0.000 0.000 0.208 125 D C 2.132 178.439 176.300 0.011 0.000 0.963 125 D CA 1.544 55.553 54.000 0.016 0.000 0.864 125 D CB -0.367 40.438 40.800 0.009 0.000 0.936 125 D HN 0.787 nan 8.370 nan 0.000 0.505 126 A N 0.652 123.464 122.820 -0.013 0.000 2.081 126 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 126 A C 2.359 179.956 177.584 0.023 0.000 1.158 126 A CA 0.351 52.386 52.037 -0.003 0.000 0.724 126 A CB -0.124 18.845 19.000 -0.050 0.000 0.826 126 A HN 0.166 nan 8.150 nan 0.000 0.463 127 V N -0.497 119.417 119.914 -0.001 0.000 2.649 127 V HA -0.049 4.071 4.120 -0.000 0.000 0.248 127 V C 2.839 178.992 176.094 0.098 0.000 1.054 127 V CA 1.412 63.735 62.300 0.039 0.000 1.073 127 V CB -0.786 31.037 31.823 -0.000 0.000 0.699 127 V HN 0.522 nan 8.190 nan 0.000 0.463 128 A N -0.396 122.475 122.820 0.085 0.000 1.929 128 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 128 A C 2.511 180.141 177.584 0.077 0.000 1.176 128 A CA 1.925 54.018 52.037 0.093 0.000 0.628 128 A CB -0.581 18.465 19.000 0.077 0.000 0.816 128 A HN 0.437 nan 8.150 nan 0.000 0.444 129 S N -0.565 115.171 115.700 0.059 0.000 2.383 129 S HA -0.005 4.465 4.470 -0.000 0.000 0.227 129 S C 1.993 176.622 174.600 0.049 0.000 1.026 129 S CA 1.585 59.812 58.200 0.044 0.000 0.981 129 S CB -0.534 62.688 63.200 0.037 0.000 0.818 129 S HN 0.660 nan 8.310 nan 0.000 0.472 130 G N 1.271 110.117 108.800 0.076 0.000 2.402 130 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 130 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 130 G C 1.372 176.327 174.900 0.091 0.000 1.162 130 G CA 0.770 45.924 45.100 0.090 0.000 0.777 130 G HN 0.566 nan 8.290 nan 0.000 0.539 131 I N -0.054 120.589 120.570 0.122 0.000 2.315 131 I HA -0.058 4.112 4.170 -0.000 0.000 0.248 131 I C 2.672 178.828 176.117 0.066 0.000 1.117 131 I CA 0.913 62.318 61.300 0.175 0.000 1.404 131 I CB -0.026 38.119 38.000 0.242 0.000 1.071 131 I HN 0.028 nan 8.210 nan 0.000 0.419 132 K N 1.416 121.836 120.400 0.033 0.000 2.097 132 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 132 K C 1.955 178.496 176.600 -0.098 0.000 1.049 132 K CA 1.494 57.764 56.287 -0.028 0.000 0.933 132 K CB -0.041 32.461 32.500 0.003 0.000 0.717 132 K HN 0.129 nan 8.250 nan 0.000 0.442 133 K N -0.534 119.828 120.400 -0.064 0.000 2.155 133 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 133 K C 1.986 178.510 176.600 -0.126 0.000 1.052 133 K CA 1.173 57.415 56.287 -0.075 0.000 0.948 133 K CB -0.001 32.479 32.500 -0.033 0.000 0.728 133 K HN 0.123 nan 8.250 nan 0.000 0.448 134 M N 0.594 120.105 119.600 -0.148 0.000 2.319 134 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 134 M C 2.217 178.162 176.300 -0.591 0.000 1.068 134 M CA 1.281 56.458 55.300 -0.205 0.000 1.118 134 M CB -0.152 32.440 32.600 -0.014 0.000 1.395 134 M HN 0.086 nan 8.290 nan 0.000 0.435 135 K N 1.051 120.949 120.400 -0.837 0.000 2.001 135 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 135 K C 1.591 177.922 176.600 -0.448 0.000 1.048 135 K CA 1.564 57.227 56.287 -1.039 0.000 0.932 135 K CB 0.059 32.188 32.500 -0.619 0.000 0.715 135 K HN 0.306 nan 8.250 nan 0.000 0.437 136 E N -0.038 120.002 120.200 -0.267 0.000 2.110 136 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 136 E C 1.835 178.366 176.600 -0.116 0.000 0.988 136 E CA 1.158 57.471 56.400 -0.145 0.000 0.804 136 E CB -0.080 29.560 29.700 -0.101 0.000 0.745 136 E HN 0.428 nan 8.360 nan 0.000 0.458 137 A N 0.878 123.620 122.820 -0.130 0.000 2.067 137 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 137 A C 2.221 179.769 177.584 -0.061 0.000 1.156 137 A CA 1.172 53.162 52.037 -0.078 0.000 0.683 137 A CB -0.181 18.783 19.000 -0.061 0.000 0.808 137 A HN 0.266 nan 8.150 nan 0.000 0.455 138 A N -0.500 122.258 122.820 -0.104 0.000 1.984 138 A HA 0.237 4.557 4.320 -0.000 0.000 0.214 138 A C 1.961 179.555 177.584 0.016 0.000 1.173 138 A CA 0.801 52.831 52.037 -0.012 0.000 0.673 138 A CB -0.369 18.654 19.000 0.039 0.000 0.830 138 A HN 0.405 nan 8.150 nan 0.000 0.453 139 L N -0.555 120.652 121.223 -0.027 0.000 2.217 139 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 139 L C 2.359 179.230 176.870 0.001 0.000 1.107 139 L CA 0.828 55.668 54.840 -0.001 0.000 0.783 139 L CB -0.180 41.866 42.059 -0.022 0.000 0.919 139 L HN 0.207 nan 8.230 nan 0.000 0.442 140 K N -0.014 120.380 120.400 -0.010 0.000 2.076 140 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 140 K C 2.061 178.665 176.600 0.006 0.000 1.051 140 K CA 1.056 57.340 56.287 -0.005 0.000 0.949 140 K CB -0.023 32.469 32.500 -0.012 0.000 0.726 140 K HN 0.199 nan 8.250 nan 0.000 0.443 141 I N 1.056 121.633 120.570 0.012 0.000 2.233 141 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 141 I C 2.416 178.551 176.117 0.030 0.000 1.093 141 I CA 0.987 62.300 61.300 0.021 0.000 1.380 141 I CB -1.504 36.511 38.000 0.026 0.000 1.067 141 I HN -0.030 nan 8.210 nan 0.000 0.413 142 A N 0.456 123.301 122.820 0.041 0.000 2.015 142 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 142 A C 1.845 179.453 177.584 0.039 0.000 1.163 142 A CA 1.635 53.702 52.037 0.051 0.000 0.646 142 A CB -0.597 18.448 19.000 0.075 0.000 0.806 142 A HN 0.419 nan 8.150 nan 0.000 0.448 143 N N 0.241 118.959 118.700 0.029 0.000 2.275 143 N HA 0.079 4.819 4.740 -0.000 0.000 0.236 143 N C -0.799 174.721 175.510 0.017 0.000 1.154 143 N CA -0.302 52.761 53.050 0.023 0.000 0.866 143 N CB -0.077 38.421 38.487 0.019 0.000 1.093 143 N HN 0.238 nan 8.380 nan 0.000 0.515 144 D N 0.461 120.871 120.400 0.017 0.000 2.434 144 D HA 0.054 4.694 4.640 -0.000 0.000 0.252 144 D C -1.529 174.779 176.300 0.013 0.000 1.185 144 D CA -1.515 52.493 54.000 0.013 0.000 0.886 144 D CB 1.378 42.186 40.800 0.013 0.000 1.148 144 D HN 0.164 nan 8.370 nan 0.000 0.483 145 P HA -0.033 nan 4.420 nan 0.000 0.226 145 P C -0.191 177.115 177.300 0.010 0.000 1.153 145 P CA 0.399 63.504 63.100 0.010 0.000 0.777 145 P CB 0.239 31.943 31.700 0.007 0.000 0.794 146 N N 0.127 118.833 118.700 0.009 0.000 2.525 146 N HA 0.224 4.964 4.740 -0.000 0.000 0.271 146 N C 1.276 176.792 175.510 0.010 0.000 1.194 146 N CA 0.859 53.914 53.050 0.009 0.000 0.964 146 N CB 0.151 38.643 38.487 0.007 0.000 1.126 146 N HN 0.040 nan 8.380 nan 0.000 0.452 147 G N 0.613 109.418 108.800 0.010 0.000 2.225 147 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 147 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 147 G C -0.052 174.855 174.900 0.012 0.000 1.024 147 G CA 0.518 45.624 45.100 0.010 0.000 0.784 147 G HN 0.605 nan 8.290 nan 0.000 0.507 148 I N -0.782 119.795 120.570 0.012 0.000 2.913 148 I HA 0.485 4.655 4.170 -0.000 0.000 0.302 148 I C 0.209 176.333 176.117 0.013 0.000 1.246 148 I CA -0.786 60.523 61.300 0.014 0.000 1.010 148 I CB 1.758 39.768 38.000 0.017 0.000 1.259 148 I HN 0.002 nan 8.210 nan 0.000 0.434 149 T N 4.574 119.136 114.554 0.014 0.000 2.853 149 T HA 0.137 4.487 4.350 -0.000 0.000 0.298 149 T C -0.187 174.520 174.700 0.013 0.000 0.978 149 T CA -0.150 61.957 62.100 0.012 0.000 1.152 149 T CB 0.146 69.022 68.868 0.013 0.000 0.914 149 T HN 0.284 nan 8.240 nan 0.000 0.539 150 K N 2.301 122.708 120.400 0.011 0.000 2.412 150 K HA 0.520 4.840 4.320 -0.000 0.000 0.281 150 K C 0.715 177.321 176.600 0.011 0.000 1.027 150 K CA 0.299 56.592 56.287 0.011 0.000 0.989 150 K CB 0.470 32.975 32.500 0.009 0.000 0.935 150 K HN 0.865 nan 8.250 nan 0.000 0.475 151 G N 1.327 110.134 108.800 0.012 0.000 2.490 151 G HA2 0.161 4.121 3.960 -0.000 0.000 0.308 151 G HA3 0.161 4.121 3.960 -0.000 0.000 0.308 151 G C -1.697 173.210 174.900 0.012 0.000 1.286 151 G CA -0.591 44.516 45.100 0.012 0.000 0.825 151 G HN 0.473 nan 8.290 nan 0.000 0.479 152 D N 0.034 120.441 120.400 0.012 0.000 2.381 152 D HA 0.476 5.116 4.640 -0.000 0.000 0.235 152 D C 0.376 176.684 176.300 0.013 0.000 1.068 152 D CA -0.344 53.663 54.000 0.011 0.000 0.832 152 D CB 1.036 41.842 40.800 0.009 0.000 1.101 152 D HN 0.678 nan 8.370 nan 0.000 0.515 153 C N 2.015 121.324 119.300 0.014 0.000 2.955 153 C HA 0.434 4.894 4.460 -0.000 0.000 0.229 153 C C 1.661 176.659 174.990 0.014 0.000 1.842 153 C CA -0.698 58.330 59.018 0.017 0.000 1.539 153 C CB -1.000 26.754 27.740 0.024 0.000 2.869 153 C HN 0.369 nan 8.230 nan 0.000 0.503 154 S N 1.153 116.858 115.700 0.008 0.000 2.355 154 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 154 S C 1.936 176.534 174.600 -0.004 0.000 1.031 154 S CA 1.526 59.728 58.200 0.003 0.000 0.993 154 S CB -0.203 62.997 63.200 0.001 0.000 0.859 154 S HN 0.825 nan 8.310 nan 0.000 0.453 155 Q N 0.148 119.945 119.800 -0.005 0.000 2.364 155 Q HA 0.034 4.374 4.340 -0.000 0.000 0.207 155 Q C 1.523 177.511 176.000 -0.021 0.000 0.970 155 Q CA 0.568 56.361 55.803 -0.016 0.000 0.888 155 Q CB -0.078 28.653 28.738 -0.012 0.000 0.951 155 Q HN 0.351 nan 8.270 nan 0.000 0.469 156 L N -0.505 120.717 121.223 -0.003 0.000 2.202 156 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 156 L C 2.061 178.935 176.870 0.007 0.000 1.083 156 L CA 1.118 55.964 54.840 0.009 0.000 0.790 156 L CB -0.744 41.334 42.059 0.032 0.000 0.942 156 L HN 0.353 nan 8.230 nan 0.000 0.452 157 M N -0.964 118.642 119.600 0.011 0.000 2.175 157 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 157 M C 2.509 178.809 176.300 -0.001 0.000 1.063 157 M CA 1.126 56.438 55.300 0.020 0.000 1.119 157 M CB -1.269 31.341 32.600 0.018 0.000 1.377 157 M HN 0.188 nan 8.290 nan 0.000 0.415 158 S N 0.163 115.846 115.700 -0.027 0.000 2.355 158 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 158 S C 1.943 176.477 174.600 -0.111 0.000 1.031 158 S CA 1.485 59.656 58.200 -0.049 0.000 0.993 158 S CB -0.095 63.077 63.200 -0.045 0.000 0.859 158 S HN 0.524 nan 8.310 nan 0.000 0.453 159 E N 0.200 120.300 120.200 -0.167 0.000 2.072 159 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 159 E C 2.136 178.393 176.600 -0.572 0.000 0.985 159 E CA 0.942 57.111 56.400 -0.386 0.000 0.801 159 E CB -0.216 29.310 29.700 -0.290 0.000 0.750 159 E HN 0.472 nan 8.360 nan 0.000 0.452 160 L N 0.503 121.613 121.223 -0.188 0.000 2.093 160 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 160 L C 2.221 179.204 176.870 0.188 0.000 1.085 160 L CA 1.814 56.684 54.840 0.050 0.000 0.755 160 L CB -0.818 41.339 42.059 0.163 0.000 0.904 160 L HN 0.128 nan 8.230 nan 0.000 0.435 161 A N -0.244 122.645 122.820 0.115 0.000 1.968 161 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 161 A C 2.471 180.137 177.584 0.138 0.000 1.169 161 A CA 1.536 53.676 52.037 0.172 0.000 0.638 161 A CB -0.556 18.484 19.000 0.065 0.000 0.812 161 A HN 0.679 nan 8.150 nan 0.000 0.446 162 S N -1.305 114.382 115.700 -0.022 0.000 2.406 162 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 162 S C 1.815 176.456 174.600 0.068 0.000 1.020 162 S CA 1.215 59.391 58.200 -0.040 0.000 0.965 162 S CB -0.733 62.365 63.200 -0.170 0.000 0.798 162 S HN 0.491 nan 8.310 nan 0.000 0.488 163 Y N 0.673 121.005 120.300 0.055 0.000 2.352 163 Y HA 0.210 4.760 4.550 -0.000 0.000 0.292 163 Y C 1.858 177.723 175.900 -0.059 0.000 1.136 163 Y CA -0.386 57.694 58.100 -0.033 0.000 1.227 163 Y CB -0.938 37.450 38.460 -0.119 0.000 0.991 163 Y HN 0.290 nan 8.280 nan 0.000 0.545 164 F N 0.170 120.234 119.950 0.190 0.000 2.270 164 F HA -0.090 4.437 4.527 -0.000 0.000 0.295 164 F C 2.001 177.861 175.800 0.100 0.000 1.087 164 F CA 1.060 59.137 58.000 0.128 0.000 1.365 164 F CB -0.304 38.753 39.000 0.095 0.000 1.056 164 F HN -0.049 nan 8.300 nan 0.000 0.506 165 D N -0.194 120.372 120.400 0.276 0.000 2.144 165 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 165 D C 2.269 178.651 176.300 0.136 0.000 0.984 165 D CA 0.880 54.980 54.000 0.167 0.000 0.834 165 D CB -0.360 40.508 40.800 0.114 0.000 0.955 165 D HN 0.203 nan 8.370 nan 0.000 0.465 166 R N 0.533 121.118 120.500 0.141 0.000 2.115 166 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 166 R C 1.900 178.256 176.300 0.093 0.000 1.100 166 R CA 1.081 57.247 56.100 0.110 0.000 0.980 166 R CB 0.033 30.411 30.300 0.130 0.000 0.875 166 R HN 0.061 nan 8.270 nan 0.000 0.445 167 A N -0.056 122.831 122.820 0.111 0.000 2.119 167 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 167 A C 2.009 179.668 177.584 0.126 0.000 1.152 167 A CA 1.088 53.185 52.037 0.099 0.000 0.708 167 A CB -0.139 18.921 19.000 0.100 0.000 0.805 167 A HN 0.469 nan 8.150 nan 0.000 0.460 168 A N -0.510 122.393 122.820 0.139 0.000 1.956 168 A HA 0.469 4.789 4.320 -0.000 0.000 0.212 168 A C 2.235 179.878 177.584 0.100 0.000 1.188 168 A CA 1.123 53.238 52.037 0.130 0.000 0.675 168 A CB -0.607 18.471 19.000 0.130 0.000 0.845 168 A HN 0.881 nan 8.150 nan 0.000 0.455 169 A N -0.426 122.446 122.820 0.085 0.000 2.209 169 A HA 0.401 4.721 4.320 -0.000 0.000 0.212 169 A C 2.010 179.628 177.584 0.057 0.000 1.158 169 A CA 1.319 53.395 52.037 0.065 0.000 0.742 169 A CB -0.486 18.549 19.000 0.057 0.000 0.790 169 A HN 0.879 nan 8.150 nan 0.000 0.472 170 A N -0.593 122.264 122.820 0.062 0.000 2.195 170 A HA 0.327 4.647 4.320 -0.000 0.000 0.210 170 A C 1.809 179.428 177.584 0.059 0.000 1.165 170 A CA 1.213 53.276 52.037 0.044 0.000 0.806 170 A CB -0.266 18.750 19.000 0.026 0.000 0.847 170 A HN 1.030 nan 8.150 nan 0.000 0.482 171 V N -4.302 115.673 119.914 0.100 0.000 3.359 171 V HA 0.583 4.703 4.120 -0.000 0.000 0.245 171 V C 1.256 177.431 176.094 0.135 0.000 1.247 171 V CA 0.283 62.679 62.300 0.160 0.000 1.145 171 V CB -0.971 31.014 31.823 0.270 0.000 0.906 171 V HN 0.413 nan 8.190 nan 0.000 0.464 172 A N 0.000 122.878 122.820 0.097 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 172 A CA 0.000 52.079 52.037 0.070 0.000 0.836 172 A CB 0.000 19.035 19.000 0.058 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486