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 2zoy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRTSKKEMIL RTAIDYIGEY SLETLSYDSL AEATGLSKSG LIYHFPSRHA DATA SEQUENCE LLLGMHELLA DDWDKELRDI TRDPEDPLER LRAVVVTLAE NVSRPELLLL DATA SEQUENCE IDAPSHPDFL NAWRTVNHQW IPDTDDLEND AHKRAVYLVQ LAADGLFVHD DATA SEQUENCE YIHDDVLSKS KRQAMLETIL ELIPS 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N -0.252 120.254 120.500 0.009 0.000 2.290 2 R HA 0.153 4.493 4.340 -0.000 0.000 0.197 2 R C 0.705 177.012 176.300 0.011 0.000 0.913 2 R CA 0.880 56.986 56.100 0.010 0.000 1.040 2 R CB 0.596 30.902 30.300 0.010 0.000 0.992 2 R HN 0.812 nan 8.270 nan 0.000 0.500 3 T N -2.664 111.897 114.554 0.011 0.000 2.804 3 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 3 T C 0.062 174.769 174.700 0.011 0.000 1.099 3 T CA -0.846 61.261 62.100 0.012 0.000 1.011 3 T CB 1.607 70.482 68.868 0.011 0.000 1.291 3 T HN 0.033 nan 8.240 nan 0.000 0.523 4 S N 0.162 115.870 115.700 0.012 0.000 2.600 4 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 4 S C 1.091 175.684 174.600 -0.011 0.000 1.325 4 S CA -0.478 57.729 58.200 0.012 0.000 1.002 4 S CB 0.827 64.040 63.200 0.021 0.000 0.921 4 S HN 0.863 nan 8.310 nan 0.000 0.554 5 K N 1.226 121.611 120.400 -0.025 0.000 2.148 5 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 5 K C 2.093 178.570 176.600 -0.205 0.000 1.050 5 K CA 1.618 57.856 56.287 -0.081 0.000 0.942 5 K CB -0.366 32.105 32.500 -0.048 0.000 0.724 5 K HN 0.756 nan 8.250 nan 0.000 0.446 6 K N 0.589 120.833 120.400 -0.259 0.000 2.032 6 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 6 K C 2.023 178.628 176.600 0.007 0.000 1.048 6 K CA 1.961 58.093 56.287 -0.257 0.000 0.927 6 K CB -0.128 32.311 32.500 -0.102 0.000 0.712 6 K HN 0.272 nan 8.250 nan 0.000 0.441 7 E N 0.132 120.340 120.200 0.013 0.000 2.106 7 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 7 E C 2.077 178.689 176.600 0.019 0.000 0.984 7 E CA 0.943 57.364 56.400 0.035 0.000 0.806 7 E CB -0.036 29.678 29.700 0.023 0.000 0.750 7 E HN 0.301 nan 8.360 nan 0.000 0.458 8 M N 0.950 120.550 119.600 0.000 0.000 2.117 8 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 8 M C 1.937 178.242 176.300 0.009 0.000 1.065 8 M CA 1.446 56.747 55.300 0.002 0.000 1.114 8 M CB -0.395 32.202 32.600 -0.005 0.000 1.361 8 M HN 0.228 nan 8.290 nan 0.000 0.408 9 I N 0.290 120.870 120.570 0.016 0.000 2.226 9 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 9 I C 2.204 178.324 176.117 0.005 0.000 1.100 9 I CA 0.706 62.035 61.300 0.047 0.000 1.374 9 I CB -0.550 37.542 38.000 0.154 0.000 1.057 9 I HN 0.246 nan 8.210 nan 0.000 0.413 10 L N 0.509 121.736 121.223 0.007 0.000 2.017 10 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 10 L C 2.653 179.487 176.870 -0.059 0.000 1.073 10 L CA 1.729 56.521 54.840 -0.081 0.000 0.745 10 L CB -1.377 40.657 42.059 -0.041 0.000 0.894 10 L HN 0.218 nan 8.230 nan 0.000 0.432 11 R N -0.789 119.698 120.500 -0.021 0.000 2.105 11 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 11 R C 2.092 178.391 176.300 -0.003 0.000 1.135 11 R CA 1.635 57.728 56.100 -0.011 0.000 0.967 11 R CB -1.359 28.942 30.300 0.001 0.000 0.861 11 R HN 0.382 nan 8.270 nan 0.000 0.442 12 T N 1.273 115.830 114.554 0.005 0.000 2.777 12 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 12 T C 1.955 176.683 174.700 0.046 0.000 1.040 12 T CA 1.465 63.584 62.100 0.031 0.000 1.141 12 T CB -0.244 68.643 68.868 0.032 0.000 0.868 12 T HN 0.369 nan 8.240 nan 0.000 0.444 13 A N 1.196 124.009 122.820 -0.011 0.000 1.908 13 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 13 A C 2.287 179.882 177.584 0.019 0.000 1.181 13 A CA 1.243 53.261 52.037 -0.032 0.000 0.627 13 A CB -0.806 18.097 19.000 -0.161 0.000 0.818 13 A HN 0.528 nan 8.150 nan 0.000 0.445 14 I N -0.296 120.259 120.570 -0.025 0.000 2.252 14 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 14 I C 1.844 177.962 176.117 0.002 0.000 1.102 14 I CA 1.433 62.715 61.300 -0.031 0.000 1.385 14 I CB -0.461 37.511 38.000 -0.048 0.000 1.064 14 I HN 0.246 nan 8.210 nan 0.000 0.414 15 D N 0.122 120.534 120.400 0.021 0.000 2.144 15 D HA -0.233 4.407 4.640 -0.000 0.000 0.199 15 D C 1.912 178.232 176.300 0.032 0.000 0.984 15 D CA 1.288 55.297 54.000 0.015 0.000 0.834 15 D CB -0.340 40.474 40.800 0.024 0.000 0.955 15 D HN 0.365 nan 8.370 nan 0.000 0.465 16 Y N 1.578 121.882 120.300 0.006 0.000 2.128 16 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 16 Y C 2.229 178.175 175.900 0.078 0.000 1.154 16 Y CA 1.385 59.533 58.100 0.080 0.000 1.149 16 Y CB -0.387 38.110 38.460 0.060 0.000 0.976 16 Y HN -0.092 nan 8.280 nan 0.000 0.505 17 I N 0.004 120.645 120.570 0.118 0.000 2.264 17 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 17 I C 2.648 178.695 176.117 -0.117 0.000 1.111 17 I CA 1.454 62.763 61.300 0.015 0.000 1.382 17 I CB -1.055 36.947 38.000 0.003 0.000 1.060 17 I HN 0.431 nan 8.210 nan 0.000 0.418 18 G N 0.336 109.064 108.800 -0.120 0.000 2.421 18 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 18 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 18 G C 1.545 176.308 174.900 -0.227 0.000 1.171 18 G CA 0.573 45.583 45.100 -0.149 0.000 0.775 18 G HN 0.414 nan 8.290 nan 0.000 0.543 19 E N -1.176 118.828 120.200 -0.326 0.000 2.152 19 E HA 0.023 4.373 4.350 -0.000 0.000 0.192 19 E C 1.270 177.364 176.600 -0.844 0.000 0.983 19 E CA 0.743 56.803 56.400 -0.568 0.000 0.818 19 E CB 0.054 29.357 29.700 -0.661 0.000 0.758 19 E HN 0.601 nan 8.360 nan 0.000 0.467 20 Y N -0.500 119.537 120.300 -0.439 0.000 2.641 20 Y HA 0.231 4.779 4.550 -0.003 0.000 0.108 20 Y C 0.577 176.325 175.900 -0.253 0.000 0.887 20 Y CA -0.094 57.764 58.100 -0.403 0.000 1.812 20 Y CB 0.231 38.267 38.460 -0.706 0.000 1.148 20 Y HN -0.116 nan 8.280 nan 0.000 0.271 21 S N -1.196 114.509 115.700 0.008 0.000 2.611 21 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 21 S C -0.319 174.349 174.600 0.114 0.000 1.156 21 S CA -0.647 57.572 58.200 0.032 0.000 0.817 21 S CB 1.132 64.353 63.200 0.036 0.000 1.122 21 S HN 0.306 nan 8.310 nan 0.000 0.466 22 L N 1.260 122.511 121.223 0.046 0.000 2.141 22 L HA 0.213 4.552 4.340 -0.000 0.000 0.209 22 L C 2.413 179.309 176.870 0.044 0.000 1.094 22 L CA 2.482 57.342 54.840 0.034 0.000 0.763 22 L CB -1.111 40.933 42.059 -0.025 0.000 0.908 22 L HN 1.012 nan 8.230 nan 0.000 0.437 23 E N -0.343 119.883 120.200 0.044 0.000 2.085 23 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 23 E C 1.840 178.471 176.600 0.051 0.000 0.994 23 E CA 1.981 58.405 56.400 0.039 0.000 0.801 23 E CB -0.359 29.360 29.700 0.033 0.000 0.743 23 E HN 0.608 nan 8.360 nan 0.000 0.453 24 T N -1.594 113.022 114.554 0.104 0.000 3.144 24 T HA 0.140 4.490 4.350 -0.000 0.000 0.249 24 T C 0.474 175.215 174.700 0.068 0.000 1.089 24 T CA -0.320 61.843 62.100 0.105 0.000 0.989 24 T CB -0.186 68.762 68.868 0.133 0.000 0.992 24 T HN 0.085 nan 8.240 nan 0.000 0.540 25 L N 3.709 124.959 121.223 0.045 0.000 2.369 25 L HA 0.541 4.881 4.340 -0.000 0.000 0.279 25 L C -0.047 176.677 176.870 -0.243 0.000 1.108 25 L CA 0.059 54.763 54.840 -0.227 0.000 0.852 25 L CB 0.102 42.087 42.059 -0.123 0.000 1.169 25 L HN 0.483 nan 8.230 nan 0.000 0.452 26 S N 2.736 118.243 115.700 -0.320 0.000 2.671 26 S HA 0.393 4.863 4.470 -0.000 0.000 0.277 26 S C 0.682 175.147 174.600 -0.225 0.000 1.165 26 S CA -0.674 57.391 58.200 -0.225 0.000 0.822 26 S CB 0.313 63.456 63.200 -0.095 0.000 1.150 26 S HN 0.445 nan 8.310 nan 0.000 0.479 27 Y N 1.161 121.413 120.300 -0.080 0.000 2.256 27 Y HA -0.114 4.435 4.550 -0.000 0.000 0.288 27 Y C 2.151 178.011 175.900 -0.066 0.000 1.155 27 Y CA 2.034 60.104 58.100 -0.050 0.000 1.203 27 Y CB -0.382 38.074 38.460 -0.006 0.000 0.980 27 Y HN 0.659 nan 8.280 nan 0.000 0.530 28 D N -0.991 119.453 120.400 0.074 0.000 2.103 28 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 28 D C 2.326 178.589 176.300 -0.062 0.000 0.978 28 D CA 1.811 55.818 54.000 0.012 0.000 0.829 28 D CB -0.477 40.326 40.800 0.005 0.000 0.981 28 D HN 0.395 nan 8.370 nan 0.000 0.464 29 S N 0.617 116.221 115.700 -0.161 0.000 2.402 29 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 29 S C 2.010 176.427 174.600 -0.305 0.000 1.021 29 S CA 0.415 58.454 58.200 -0.268 0.000 0.974 29 S CB -0.383 62.517 63.200 -0.498 0.000 0.800 29 S HN 0.124 nan 8.310 nan 0.000 0.484 30 L N 1.872 122.916 121.223 -0.300 0.000 2.156 30 L HA 0.345 4.685 4.340 -0.000 0.000 0.208 30 L C 2.601 179.440 176.870 -0.053 0.000 1.095 30 L CA 1.299 56.015 54.840 -0.207 0.000 0.770 30 L CB -1.208 40.729 42.059 -0.204 0.000 0.914 30 L HN 0.342 nan 8.230 nan 0.000 0.439 31 A N -0.731 122.084 122.820 -0.009 0.000 1.902 31 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 31 A C 2.321 179.919 177.584 0.023 0.000 1.181 31 A CA 1.734 53.793 52.037 0.037 0.000 0.623 31 A CB -0.647 18.384 19.000 0.053 0.000 0.818 31 A HN 0.597 nan 8.150 nan 0.000 0.443 32 E N -0.087 120.116 120.200 0.005 0.000 2.047 32 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 32 E C 2.106 178.732 176.600 0.043 0.000 0.987 32 E CA 1.052 57.465 56.400 0.021 0.000 0.799 32 E CB -0.265 29.443 29.700 0.014 0.000 0.752 32 E HN 0.506 nan 8.360 nan 0.000 0.449 33 A N 0.476 123.325 122.820 0.047 0.000 1.930 33 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 33 A C 2.403 180.025 177.584 0.065 0.000 1.175 33 A CA 2.169 54.261 52.037 0.091 0.000 0.627 33 A CB -0.886 18.199 19.000 0.142 0.000 0.815 33 A HN 0.518 nan 8.150 nan 0.000 0.443 34 T N -4.917 109.663 114.554 0.044 0.000 3.054 34 T HA 0.376 4.726 4.350 -0.000 0.000 0.259 34 T C 1.564 176.290 174.700 0.042 0.000 1.092 34 T CA 1.190 63.316 62.100 0.044 0.000 1.121 34 T CB 0.035 68.931 68.868 0.047 0.000 0.912 34 T HN 1.686 nan 8.240 nan 0.000 0.489 35 G N 0.863 109.688 108.800 0.041 0.000 2.179 35 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 35 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 35 G C -0.147 174.776 174.900 0.038 0.000 0.977 35 G CA 0.238 45.360 45.100 0.036 0.000 0.641 35 G HN 0.561 nan 8.290 nan 0.000 0.533 36 L N 1.441 122.693 121.223 0.049 0.000 2.469 36 L HA 0.713 5.053 4.340 -0.000 0.000 0.253 36 L C 1.356 178.262 176.870 0.059 0.000 1.143 36 L CA 0.124 54.999 54.840 0.058 0.000 0.804 36 L CB 1.138 43.248 42.059 0.085 0.000 1.214 36 L HN 0.468 nan 8.230 nan 0.000 0.476 37 S N -0.916 114.819 115.700 0.058 0.000 2.616 37 S HA 0.284 4.754 4.470 -0.000 0.000 0.277 37 S C 0.823 175.467 174.600 0.073 0.000 1.234 37 S CA -0.682 57.547 58.200 0.049 0.000 1.028 37 S CB 0.981 64.198 63.200 0.028 0.000 0.988 37 S HN 0.596 nan 8.310 nan 0.000 0.522 38 K N 0.919 121.354 120.400 0.058 0.000 2.152 38 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 38 K C 2.167 178.782 176.600 0.025 0.000 1.048 38 K CA 1.536 57.860 56.287 0.062 0.000 0.933 38 K CB -0.472 32.026 32.500 -0.004 0.000 0.721 38 K HN 0.639 nan 8.250 nan 0.000 0.447 39 S N -0.492 115.216 115.700 0.013 0.000 2.368 39 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 39 S C 1.933 176.572 174.600 0.065 0.000 1.029 39 S CA 1.470 59.677 58.200 0.012 0.000 0.988 39 S CB -0.397 62.804 63.200 0.002 0.000 0.838 39 S HN 0.573 nan 8.310 nan 0.000 0.462 40 G N 1.202 110.050 108.800 0.080 0.000 2.422 40 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.218 40 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.218 40 G C 1.409 176.458 174.900 0.248 0.000 1.140 40 G CA 0.666 45.833 45.100 0.110 0.000 0.775 40 G HN 0.508 nan 8.290 nan 0.000 0.545 41 L N 0.098 121.482 121.223 0.270 0.000 2.027 41 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 41 L C 2.795 179.919 176.870 0.424 0.000 1.074 41 L CA 0.663 55.748 54.840 0.408 0.000 0.745 41 L CB -0.383 41.935 42.059 0.432 0.000 0.898 41 L HN 0.143 nan 8.230 nan 0.000 0.433 42 I N -1.019 119.717 120.570 0.277 0.000 2.315 42 I HA -0.366 3.804 4.170 -0.000 0.000 0.251 42 I C 2.554 178.734 176.117 0.105 0.000 1.125 42 I CA 1.461 62.860 61.300 0.165 0.000 1.392 42 I CB -0.373 37.591 38.000 -0.060 0.000 1.065 42 I HN 0.250 nan 8.210 nan 0.000 0.424 43 Y N 1.230 121.502 120.300 -0.045 0.000 2.181 43 Y HA -0.300 4.250 4.550 -0.000 0.000 0.288 43 Y C 2.693 178.409 175.900 -0.306 0.000 1.146 43 Y CA 1.853 59.839 58.100 -0.190 0.000 1.164 43 Y CB -0.242 38.049 38.460 -0.282 0.000 0.982 43 Y HN 0.215 nan 8.280 nan 0.000 0.515 44 H N -1.824 117.210 119.070 -0.060 0.000 2.384 44 H HA 0.079 4.635 4.556 0.000 0.000 0.300 44 H C -0.336 174.473 175.328 -0.865 0.000 1.057 44 H CA 0.981 56.721 56.048 -0.513 0.000 1.370 44 H CB -0.077 29.311 29.762 -0.623 0.000 1.417 44 H HN 0.174 nan 8.280 nan 0.000 0.527 45 F N 0.424 120.504 119.950 0.217 0.000 2.532 45 F HA 0.308 4.835 4.527 0.000 0.000 0.365 45 F C -1.825 174.102 175.800 0.211 0.000 1.112 45 F CA -2.705 55.400 58.000 0.175 0.000 1.082 45 F CB 1.592 40.685 39.000 0.154 0.000 1.319 45 F HN -0.153 nan 8.300 nan 0.000 0.457 46 P HA -0.121 nan 4.420 nan 0.000 0.218 46 P C 0.004 177.448 177.300 0.240 0.000 1.146 46 P CA 1.331 64.523 63.100 0.155 0.000 0.813 46 P CB 0.256 31.998 31.700 0.071 0.000 0.778 47 S N -3.640 112.263 115.700 0.338 0.000 2.607 47 S HA 0.419 4.889 4.470 -0.000 0.000 0.273 47 S C 0.642 175.422 174.600 0.300 0.000 1.148 47 S CA -0.994 57.414 58.200 0.347 0.000 0.833 47 S CB 1.794 65.133 63.200 0.232 0.000 1.130 47 S HN -0.176 nan 8.310 nan 0.000 0.470 48 R N -0.114 120.507 120.500 0.202 0.000 2.120 48 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 48 R C 2.074 178.409 176.300 0.058 0.000 1.123 48 R CA 2.012 58.095 56.100 -0.028 0.000 0.975 48 R CB -0.753 29.531 30.300 -0.027 0.000 0.866 48 R HN 0.905 nan 8.270 nan 0.000 0.446 49 H N -0.164 118.960 119.070 0.092 0.000 2.319 49 H HA -0.057 4.499 4.556 0.000 0.000 0.299 49 H C 1.741 177.177 175.328 0.179 0.000 1.092 49 H CA 2.245 58.382 56.048 0.148 0.000 1.302 49 H CB -0.146 29.640 29.762 0.041 0.000 1.373 49 H HN 0.331 nan 8.280 nan 0.000 0.497 50 A N 0.459 123.408 122.820 0.214 0.000 1.933 50 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 50 A C 2.392 180.046 177.584 0.116 0.000 1.175 50 A CA 1.496 53.670 52.037 0.228 0.000 0.628 50 A CB -0.893 18.313 19.000 0.343 0.000 0.814 50 A HN 0.499 nan 8.150 nan 0.000 0.444 51 L N -0.708 120.470 121.223 -0.077 0.000 1.994 51 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 51 L C 2.156 178.768 176.870 -0.429 0.000 1.071 51 L CA 1.798 56.298 54.840 -0.567 0.000 0.745 51 L CB -0.640 41.103 42.059 -0.525 0.000 0.892 51 L HN 0.248 nan 8.230 nan 0.000 0.431 52 L N -0.856 120.203 121.223 -0.274 0.000 2.012 52 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 52 L C 2.442 179.195 176.870 -0.195 0.000 1.073 52 L CA 1.753 56.401 54.840 -0.320 0.000 0.748 52 L CB -1.418 40.411 42.059 -0.383 0.000 0.891 52 L HN 0.389 nan 8.230 nan 0.000 0.431 53 L N -0.263 120.976 121.223 0.028 0.000 2.042 53 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 53 L C 2.340 179.266 176.870 0.094 0.000 1.076 53 L CA 2.126 57.094 54.840 0.213 0.000 0.749 53 L CB -1.333 40.823 42.059 0.162 0.000 0.893 53 L HN 0.262 nan 8.230 nan 0.000 0.432 54 G N -0.813 107.994 108.800 0.012 0.000 2.422 54 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 54 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 54 G C 1.508 176.359 174.900 -0.080 0.000 1.146 54 G CA 1.139 46.252 45.100 0.021 0.000 0.769 54 G HN 0.451 nan 8.290 nan 0.000 0.547 55 M N -0.368 119.115 119.600 -0.195 0.000 2.132 55 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 55 M C 2.397 178.566 176.300 -0.220 0.000 1.065 55 M CA 0.993 56.152 55.300 -0.236 0.000 1.122 55 M CB -0.456 31.939 32.600 -0.342 0.000 1.365 55 M HN 0.183 nan 8.290 nan 0.000 0.411 56 H N 0.491 119.478 119.070 -0.138 0.000 2.353 56 H HA -0.116 4.440 4.556 0.000 0.000 0.300 56 H C 1.934 177.014 175.328 -0.412 0.000 1.090 56 H CA 1.630 57.581 56.048 -0.162 0.000 1.327 56 H CB -0.307 29.436 29.762 -0.032 0.000 1.383 56 H HN 0.529 nan 8.280 nan 0.000 0.508 57 E N 0.265 120.395 120.200 -0.116 0.000 2.077 57 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 57 E C 2.321 178.823 176.600 -0.163 0.000 0.989 57 E CA 0.598 56.907 56.400 -0.151 0.000 0.800 57 E CB -0.096 29.585 29.700 -0.031 0.000 0.746 57 E HN 0.110 nan 8.360 nan 0.000 0.452 58 L N 0.839 121.996 121.223 -0.110 0.000 2.017 58 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 58 L C 2.063 178.876 176.870 -0.094 0.000 1.073 58 L CA 1.470 56.266 54.840 -0.074 0.000 0.745 58 L CB -0.347 41.685 42.059 -0.046 0.000 0.894 58 L HN 0.087 nan 8.230 nan 0.000 0.432 59 L N -0.344 120.795 121.223 -0.140 0.000 2.056 59 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 59 L C 2.677 179.433 176.870 -0.190 0.000 1.078 59 L CA 1.908 56.701 54.840 -0.078 0.000 0.749 59 L CB -1.719 40.379 42.059 0.065 0.000 0.901 59 L HN 0.352 nan 8.230 nan 0.000 0.433 60 A N -0.745 121.695 122.820 -0.632 0.000 1.902 60 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 60 A C 2.152 179.678 177.584 -0.097 0.000 1.181 60 A CA 1.948 53.642 52.037 -0.571 0.000 0.623 60 A CB -0.790 17.733 19.000 -0.794 0.000 0.818 60 A HN 0.453 nan 8.150 nan 0.000 0.443 61 D N -0.437 119.899 120.400 -0.106 0.000 2.144 61 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 61 D C 1.279 177.592 176.300 0.021 0.000 0.978 61 D CA 1.380 55.366 54.000 -0.025 0.000 0.833 61 D CB -0.117 40.666 40.800 -0.028 0.000 0.961 61 D HN 0.345 nan 8.370 nan 0.000 0.470 62 D N -0.529 119.895 120.400 0.039 0.000 2.104 62 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 62 D C 1.564 177.950 176.300 0.144 0.000 0.994 62 D CA 0.697 54.743 54.000 0.076 0.000 0.830 62 D CB -0.529 40.319 40.800 0.082 0.000 0.959 62 D HN 0.396 nan 8.370 nan 0.000 0.452 63 W N 1.988 123.267 121.300 -0.035 0.000 2.358 63 W HA -0.141 4.520 4.660 0.001 0.000 0.303 63 W C 1.903 178.324 176.519 -0.163 0.000 1.208 63 W CA 1.356 58.664 57.345 -0.061 0.000 1.274 63 W CB -0.783 28.695 29.460 0.031 0.000 1.138 63 W HN -0.056 nan 8.180 nan 0.000 0.515 64 D N 0.184 120.512 120.400 -0.119 0.000 2.123 64 D HA -0.256 4.384 4.640 -0.000 0.000 0.196 64 D C 1.996 178.176 176.300 -0.200 0.000 0.992 64 D CA 1.946 55.788 54.000 -0.263 0.000 0.833 64 D CB -0.177 40.611 40.800 -0.020 0.000 0.954 64 D HN -0.068 nan 8.370 nan 0.000 0.455 65 K N 0.875 121.230 120.400 -0.076 0.000 2.097 65 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 65 K C 1.938 178.493 176.600 -0.075 0.000 1.050 65 K CA 1.430 57.692 56.287 -0.042 0.000 0.938 65 K CB -0.347 32.152 32.500 -0.002 0.000 0.718 65 K HN 0.317 nan 8.250 nan 0.000 0.442 66 E N -0.413 119.739 120.200 -0.079 0.000 2.051 66 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 66 E C 1.643 178.127 176.600 -0.195 0.000 0.991 66 E CA 0.993 57.353 56.400 -0.066 0.000 0.799 66 E CB -0.046 29.681 29.700 0.046 0.000 0.748 66 E HN 0.126 nan 8.360 nan 0.000 0.449 67 L N 1.362 122.307 121.223 -0.463 0.000 2.017 67 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 67 L C 2.491 179.057 176.870 -0.508 0.000 1.073 67 L CA 1.643 55.978 54.840 -0.841 0.000 0.745 67 L CB -1.001 39.817 42.059 -2.069 0.000 0.894 67 L HN 0.151 nan 8.230 nan 0.000 0.432 68 R N -0.483 119.863 120.500 -0.257 0.000 2.081 68 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 68 R C 1.809 178.127 176.300 0.031 0.000 1.131 68 R CA 1.421 57.561 56.100 0.066 0.000 0.960 68 R CB -0.351 30.013 30.300 0.107 0.000 0.856 68 R HN 0.395 nan 8.270 nan 0.000 0.436 69 D N 0.656 121.043 120.400 -0.022 0.000 2.178 69 D HA -0.118 4.521 4.640 -0.000 0.000 0.201 69 D C 1.713 178.013 176.300 0.000 0.000 0.980 69 D CA 1.165 55.163 54.000 -0.003 0.000 0.842 69 D CB 0.033 40.828 40.800 -0.009 0.000 0.948 69 D HN 0.428 nan 8.370 nan 0.000 0.472 70 I N -2.440 118.117 120.570 -0.022 0.000 3.976 70 I HA 0.188 4.358 4.170 -0.000 0.000 0.337 70 I C -0.319 175.810 176.117 0.021 0.000 1.359 70 I CA -0.053 61.245 61.300 -0.004 0.000 1.098 70 I CB 0.458 38.449 38.000 -0.016 0.000 1.027 70 I HN -0.359 nan 8.210 nan 0.000 0.394 71 T N 3.633 118.219 114.554 0.055 0.000 2.743 71 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 71 T C 0.007 174.771 174.700 0.106 0.000 0.972 71 T CA -0.497 61.675 62.100 0.120 0.000 0.967 71 T CB 0.932 69.970 68.868 0.284 0.000 0.926 71 T HN 0.159 nan 8.240 nan 0.000 0.459 72 R N 2.515 123.061 120.500 0.077 0.000 2.428 72 R HA 0.274 4.614 4.340 -0.000 0.000 0.294 72 R C -0.013 176.319 176.300 0.053 0.000 1.000 72 R CA -0.581 55.553 56.100 0.056 0.000 0.960 72 R CB 0.502 30.826 30.300 0.040 0.000 1.076 72 R HN 0.780 nan 8.270 nan 0.000 0.475 73 D N 2.128 122.551 120.400 0.039 0.000 2.746 73 D HA -0.094 4.546 4.640 -0.000 0.000 0.241 73 D C -1.364 174.950 176.300 0.022 0.000 1.140 73 D CA 0.189 54.203 54.000 0.024 0.000 0.707 73 D CB -0.085 40.727 40.800 0.021 0.000 1.034 73 D HN 0.379 nan 8.370 nan 0.000 0.423 74 P HA -0.152 nan 4.420 nan 0.000 0.226 74 P C 0.998 178.241 177.300 -0.095 0.000 1.146 74 P CA 0.945 64.034 63.100 -0.018 0.000 0.773 74 P CB 0.269 31.957 31.700 -0.019 0.000 0.772 75 E N -0.084 120.077 120.200 -0.064 0.000 2.268 75 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 75 E C 0.849 177.417 176.600 -0.054 0.000 0.995 75 E CA 0.591 56.948 56.400 -0.072 0.000 0.836 75 E CB -0.771 28.901 29.700 -0.047 0.000 0.763 75 E HN 0.267 nan 8.360 nan 0.000 0.491 76 D N 0.032 120.416 120.400 -0.028 0.000 2.325 76 D HA 0.047 4.687 4.640 -0.000 0.000 0.251 76 D C -1.828 174.472 176.300 -0.000 0.000 1.196 76 D CA -2.425 51.571 54.000 -0.006 0.000 0.866 76 D CB 1.290 42.097 40.800 0.012 0.000 1.101 76 D HN -0.184 nan 8.370 nan 0.000 0.476 77 P HA -0.159 nan 4.420 nan 0.000 0.216 77 P C 1.428 178.759 177.300 0.052 0.000 1.150 77 P CA 0.579 63.690 63.100 0.019 0.000 0.843 77 P CB 0.330 32.051 31.700 0.037 0.000 0.787 78 L N -0.623 120.635 121.223 0.058 0.000 2.141 78 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 78 L C 2.229 179.138 176.870 0.065 0.000 1.094 78 L CA 1.803 56.681 54.840 0.064 0.000 0.763 78 L CB -1.386 40.710 42.059 0.063 0.000 0.908 78 L HN -0.051 nan 8.230 nan 0.000 0.437 79 E N -0.504 119.733 120.200 0.063 0.000 2.152 79 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 79 E C 2.352 179.027 176.600 0.125 0.000 0.983 79 E CA 0.576 57.022 56.400 0.077 0.000 0.818 79 E CB -0.058 29.681 29.700 0.066 0.000 0.758 79 E HN 0.455 nan 8.360 nan 0.000 0.467 80 R N 0.292 120.876 120.500 0.140 0.000 2.066 80 R HA -0.091 4.248 4.340 -0.000 0.000 0.232 80 R C 2.460 178.896 176.300 0.228 0.000 1.131 80 R CA 0.809 57.069 56.100 0.268 0.000 0.955 80 R CB -0.503 29.890 30.300 0.154 0.000 0.851 80 R HN 0.085 nan 8.270 nan 0.000 0.432 81 L N 1.391 122.697 121.223 0.139 0.000 2.046 81 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 81 L C 2.238 179.158 176.870 0.082 0.000 1.077 81 L CA 1.713 56.615 54.840 0.103 0.000 0.747 81 L CB -0.286 41.814 42.059 0.068 0.000 0.896 81 L HN -0.027 nan 8.230 nan 0.000 0.432 82 R N -0.716 119.830 120.500 0.075 0.000 2.091 82 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 82 R C 2.282 178.615 176.300 0.055 0.000 1.136 82 R CA 1.472 57.605 56.100 0.056 0.000 0.959 82 R CB -0.651 29.680 30.300 0.051 0.000 0.856 82 R HN 0.548 nan 8.270 nan 0.000 0.437 83 A N 0.292 123.154 122.820 0.070 0.000 1.898 83 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 83 A C 2.317 179.912 177.584 0.019 0.000 1.181 83 A CA 1.237 53.295 52.037 0.034 0.000 0.620 83 A CB -0.502 18.512 19.000 0.025 0.000 0.819 83 A HN 0.131 nan 8.150 nan 0.000 0.442 84 V N -0.208 119.739 119.914 0.055 0.000 2.287 84 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 84 V C 2.610 178.755 176.094 0.085 0.000 1.053 84 V CA 2.115 64.474 62.300 0.097 0.000 1.027 84 V CB -0.739 31.173 31.823 0.148 0.000 0.646 84 V HN 0.387 nan 8.190 nan 0.000 0.447 85 V N -0.396 119.550 119.914 0.053 0.000 2.332 85 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 85 V C 2.404 178.516 176.094 0.030 0.000 1.055 85 V CA 2.017 64.335 62.300 0.029 0.000 1.038 85 V CB -0.556 31.281 31.823 0.023 0.000 0.651 85 V HN 0.412 nan 8.190 nan 0.000 0.450 86 V N 0.977 120.911 119.914 0.034 0.000 2.287 86 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 86 V C 2.843 178.961 176.094 0.041 0.000 1.053 86 V CA 2.646 64.964 62.300 0.031 0.000 1.027 86 V CB -1.210 30.628 31.823 0.025 0.000 0.646 86 V HN 0.852 nan 8.190 nan 0.000 0.447 87 T N -1.660 112.929 114.554 0.058 0.000 2.867 87 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 87 T C 1.585 176.305 174.700 0.033 0.000 1.057 87 T CA 1.170 63.322 62.100 0.085 0.000 1.136 87 T CB -0.341 68.660 68.868 0.223 0.000 0.874 87 T HN 0.265 nan 8.240 nan 0.000 0.466 88 L N 1.000 122.211 121.223 -0.019 0.000 2.554 88 L HA 0.498 4.838 4.340 -0.000 0.000 0.226 88 L C 2.729 179.668 176.870 0.115 0.000 1.137 88 L CA 0.517 55.303 54.840 -0.090 0.000 0.863 88 L CB -0.948 40.968 42.059 -0.239 0.000 0.985 88 L HN 0.404 nan 8.230 nan 0.000 0.451 89 A N -0.923 121.944 122.820 0.078 0.000 2.066 89 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 89 A C 1.260 178.894 177.584 0.082 0.000 1.157 89 A CA 0.361 52.441 52.037 0.072 0.000 0.670 89 A CB -0.388 18.634 19.000 0.037 0.000 0.804 89 A HN 0.407 nan 8.150 nan 0.000 0.453 90 E N 0.765 121.029 120.200 0.105 0.000 2.229 90 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 90 E C -0.428 176.246 176.600 0.124 0.000 1.030 90 E CA -0.617 55.834 56.400 0.085 0.000 0.836 90 E CB 0.244 29.988 29.700 0.074 0.000 1.068 90 E HN 0.434 nan 8.360 nan 0.000 0.401 91 N N 2.447 121.168 118.700 0.036 0.000 2.407 91 N HA -0.066 4.673 4.740 -0.000 0.000 0.250 91 N C -0.469 174.949 175.510 -0.154 0.000 1.236 91 N CA -0.017 52.999 53.050 -0.056 0.000 0.879 91 N CB 0.855 39.297 38.487 -0.075 0.000 1.088 91 N HN 0.301 nan 8.380 nan 0.000 0.450 92 V N 2.615 122.192 119.914 -0.561 0.000 2.963 92 V HA 0.135 4.255 4.120 -0.000 0.000 0.306 92 V C 0.285 176.279 176.094 -0.167 0.000 1.077 92 V CA -0.062 61.853 62.300 -0.640 0.000 1.124 92 V CB 0.747 31.781 31.823 -1.315 0.000 0.987 92 V HN 0.896 nan 8.190 nan 0.000 0.487 93 S N 5.586 121.221 115.700 -0.108 0.000 2.652 93 S HA 0.363 4.833 4.470 -0.000 0.000 0.270 93 S C 0.978 175.456 174.600 -0.203 0.000 1.243 93 S CA 0.047 58.231 58.200 -0.027 0.000 0.999 93 S CB 1.183 64.362 63.200 -0.035 0.000 0.973 93 S HN 0.849 nan 8.310 nan 0.000 0.544 94 R N 0.961 121.270 120.500 -0.319 0.000 2.081 94 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 94 R C -1.050 175.030 176.300 -0.367 0.000 1.131 94 R CA 1.418 57.120 56.100 -0.664 0.000 0.960 94 R CB -1.563 28.389 30.300 -0.580 0.000 0.856 94 R HN 0.536 nan 8.270 nan 0.000 0.436 95 P HA -0.153 nan 4.420 nan 0.000 0.216 95 P C 0.597 177.813 177.300 -0.141 0.000 1.153 95 P CA 1.322 64.329 63.100 -0.156 0.000 0.848 95 P CB -0.008 31.629 31.700 -0.104 0.000 0.787 96 E N -0.635 119.493 120.200 -0.120 0.000 2.072 96 E HA -0.180 4.169 4.350 -0.000 0.000 0.191 96 E C 1.843 178.368 176.600 -0.126 0.000 0.985 96 E CA 0.708 57.069 56.400 -0.063 0.000 0.801 96 E CB -0.561 29.134 29.700 -0.007 0.000 0.750 96 E HN -0.021 nan 8.360 nan 0.000 0.452 97 L N 0.526 121.618 121.223 -0.218 0.000 2.056 97 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 97 L C 2.048 178.802 176.870 -0.193 0.000 1.078 97 L CA 1.267 55.963 54.840 -0.240 0.000 0.749 97 L CB -0.504 41.354 42.059 -0.336 0.000 0.901 97 L HN 0.231 nan 8.230 nan 0.000 0.433 98 L N -1.097 120.006 121.223 -0.200 0.000 2.042 98 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 98 L C 2.370 179.182 176.870 -0.098 0.000 1.076 98 L CA 1.523 56.274 54.840 -0.149 0.000 0.749 98 L CB -1.158 40.809 42.059 -0.153 0.000 0.893 98 L HN 0.244 nan 8.230 nan 0.000 0.432 99 L N -1.552 119.611 121.223 -0.100 0.000 2.072 99 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 99 L C 2.423 179.345 176.870 0.087 0.000 1.079 99 L CA 1.346 56.153 54.840 -0.056 0.000 0.752 99 L CB -0.896 41.056 42.059 -0.179 0.000 0.906 99 L HN 0.149 nan 8.230 nan 0.000 0.436 100 L N -1.073 120.109 121.223 -0.068 0.000 2.012 100 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 100 L C 2.458 179.265 176.870 -0.104 0.000 1.073 100 L CA 1.403 56.112 54.840 -0.219 0.000 0.748 100 L CB -0.466 41.398 42.059 -0.324 0.000 0.891 100 L HN 0.216 nan 8.230 nan 0.000 0.431 101 I N -0.213 120.313 120.570 -0.073 0.000 2.286 101 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 101 I C 1.906 178.031 176.117 0.013 0.000 1.115 101 I CA 1.510 62.786 61.300 -0.040 0.000 1.392 101 I CB -0.256 37.713 38.000 -0.053 0.000 1.065 101 I HN 0.273 nan 8.210 nan 0.000 0.418 102 D N 0.418 120.845 120.400 0.045 0.000 2.347 102 D HA 0.023 4.663 4.640 -0.000 0.000 0.213 102 D C 2.104 178.506 176.300 0.170 0.000 0.985 102 D CA 0.772 54.829 54.000 0.096 0.000 0.879 102 D CB 0.226 41.068 40.800 0.070 0.000 0.919 102 D HN 0.252 nan 8.370 nan 0.000 0.526 103 A N 1.238 124.156 122.820 0.163 0.000 1.927 103 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 103 A C -0.193 177.526 177.584 0.225 0.000 1.185 103 A CA 1.307 53.432 52.037 0.147 0.000 0.639 103 A CB -1.616 17.441 19.000 0.095 0.000 0.820 103 A HN 0.262 nan 8.150 nan 0.000 0.451 104 P HA -0.111 nan 4.420 nan 0.000 0.228 104 P C 1.585 178.968 177.300 0.138 0.000 1.151 104 P CA 1.469 64.640 63.100 0.119 0.000 0.770 104 P CB -0.202 31.542 31.700 0.075 0.000 0.786 105 S N -2.492 113.342 115.700 0.223 0.000 2.440 105 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 105 S C 0.813 175.544 174.600 0.218 0.000 1.010 105 S CA 0.955 59.296 58.200 0.236 0.000 0.972 105 S CB -0.822 62.572 63.200 0.323 0.000 0.774 105 S HN 0.239 nan 8.310 nan 0.000 0.501 106 H N 0.271 119.368 119.070 0.045 0.000 3.129 106 H HA 0.244 4.800 4.556 -0.000 0.000 0.342 106 H C -2.737 172.462 175.328 -0.215 0.000 1.092 106 H CA -1.179 54.748 56.048 -0.201 0.000 1.310 106 H CB 2.063 31.501 29.762 -0.541 0.000 1.932 106 H HN -0.132 nan 8.280 nan 0.000 0.507 107 P HA -0.158 nan 4.420 nan 0.000 0.218 107 P C 0.741 178.071 177.300 0.050 0.000 1.146 107 P CA 1.124 64.162 63.100 -0.102 0.000 0.813 107 P CB 0.596 32.189 31.700 -0.180 0.000 0.778 108 D N -0.704 119.823 120.400 0.212 0.000 2.117 108 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 108 D C 1.836 178.191 176.300 0.092 0.000 0.987 108 D CA 1.015 55.078 54.000 0.104 0.000 0.829 108 D CB -0.765 40.051 40.800 0.027 0.000 0.961 108 D HN 0.148 nan 8.370 nan 0.000 0.460 109 F N 0.624 120.605 119.950 0.051 0.000 2.146 109 F HA 0.009 4.536 4.527 0.001 0.000 0.298 109 F C 2.431 178.232 175.800 0.002 0.000 1.096 109 F CA 0.267 58.147 58.000 -0.200 0.000 1.275 109 F CB -1.200 37.491 39.000 -0.515 0.000 1.008 109 F HN -0.051 nan 8.300 nan 0.000 0.480 110 L N -0.074 121.294 121.223 0.242 0.000 2.017 110 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 110 L C 2.405 179.419 176.870 0.241 0.000 1.073 110 L CA 1.774 56.761 54.840 0.245 0.000 0.745 110 L CB -0.803 41.347 42.059 0.151 0.000 0.894 110 L HN 0.276 nan 8.230 nan 0.000 0.432 111 N N -0.059 118.732 118.700 0.152 0.000 2.149 111 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 111 N C 1.873 177.443 175.510 0.100 0.000 1.019 111 N CA 1.050 54.159 53.050 0.098 0.000 0.857 111 N CB 0.083 38.606 38.487 0.060 0.000 0.997 111 N HN 0.338 nan 8.380 nan 0.000 0.426 112 A N 0.061 122.947 122.820 0.110 0.000 1.940 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 112 A C 1.651 179.210 177.584 -0.043 0.000 1.176 112 A CA 1.175 53.216 52.037 0.008 0.000 0.631 112 A CB -0.938 18.048 19.000 -0.023 0.000 0.814 112 A HN 0.564 nan 8.150 nan 0.000 0.446 113 W N -0.714 120.677 121.300 0.152 0.000 2.539 113 W HA 0.104 4.763 4.660 -0.001 0.000 0.281 113 W C 2.491 179.126 176.519 0.193 0.000 1.220 113 W CA 0.555 58.018 57.345 0.197 0.000 1.332 113 W CB -0.073 29.514 29.460 0.211 0.000 1.095 113 W HN 0.148 nan 8.180 nan 0.000 0.571 114 R N -0.010 120.701 120.500 0.352 0.000 2.117 114 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 114 R C 1.776 178.113 176.300 0.061 0.000 1.143 114 R CA 1.950 58.185 56.100 0.225 0.000 0.968 114 R CB -1.383 28.925 30.300 0.014 0.000 0.863 114 R HN 0.190 nan 8.270 nan 0.000 0.444 115 T N 0.789 115.362 114.554 0.032 0.000 2.665 115 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 115 T C 1.906 176.671 174.700 0.108 0.000 1.035 115 T CA 1.681 63.786 62.100 0.009 0.000 1.151 115 T CB -0.323 68.554 68.868 0.014 0.000 0.862 115 T HN 0.156 nan 8.240 nan 0.000 0.438 116 V N 1.642 121.671 119.914 0.191 0.000 2.446 116 V HA -0.058 4.062 4.120 -0.000 0.000 0.244 116 V C 2.060 178.348 176.094 0.322 0.000 1.039 116 V CA 1.335 63.784 62.300 0.248 0.000 1.045 116 V CB -0.517 31.431 31.823 0.208 0.000 0.681 116 V HN 0.312 nan 8.190 nan 0.000 0.459 117 N N 0.423 119.366 118.700 0.404 0.000 2.061 117 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 117 N C 1.674 177.386 175.510 0.337 0.000 1.030 117 N CA 2.150 55.451 53.050 0.417 0.000 0.856 117 N CB -0.757 38.018 38.487 0.480 0.000 1.023 117 N HN 0.641 nan 8.380 nan 0.000 0.424 118 H N 0.727 119.880 119.070 0.138 0.000 2.422 118 H HA 0.001 4.557 4.556 -0.000 0.000 0.298 118 H C 1.767 177.083 175.328 -0.019 0.000 1.098 118 H CA 1.126 57.214 56.048 0.066 0.000 1.315 118 H CB -0.046 29.747 29.762 0.051 0.000 1.382 118 H HN 0.442 nan 8.280 nan 0.000 0.523 119 Q N -1.944 117.881 119.800 0.043 0.000 2.354 119 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 119 Q C 1.012 176.676 176.000 -0.560 0.000 0.933 119 Q CA 0.818 56.439 55.803 -0.304 0.000 0.901 119 Q CB 0.305 28.773 28.738 -0.450 0.000 1.007 119 Q HN 0.572 nan 8.270 nan 0.000 0.495 120 W N -0.655 120.598 121.300 -0.078 0.000 2.942 120 W HA 0.273 4.934 4.660 0.001 0.000 0.260 120 W C 0.141 176.629 176.519 -0.051 0.000 1.101 120 W CA -0.474 56.796 57.345 -0.124 0.000 1.436 120 W CB 0.987 30.252 29.460 -0.324 0.000 0.883 120 W HN -0.155 nan 8.180 nan 0.000 0.646 121 I N 2.447 123.142 120.570 0.207 0.000 2.385 121 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 121 I C -2.107 174.090 176.117 0.133 0.000 0.988 121 I CA -3.042 58.368 61.300 0.184 0.000 1.265 121 I CB 0.172 38.313 38.000 0.234 0.000 1.388 121 I HN -0.413 nan 8.210 nan 0.000 0.480 122 P HA 0.087 nan 4.420 nan 0.000 0.268 122 P C -0.527 176.901 177.300 0.213 0.000 1.205 122 P CA -0.163 63.042 63.100 0.175 0.000 0.771 122 P CB 0.477 32.319 31.700 0.237 0.000 0.858 123 D N 0.600 121.058 120.400 0.097 0.000 2.383 123 D HA 0.056 4.696 4.640 -0.000 0.000 0.248 123 D C 0.435 176.717 176.300 -0.030 0.000 1.170 123 D CA -0.247 53.767 54.000 0.022 0.000 0.977 123 D CB 0.456 41.235 40.800 -0.035 0.000 1.120 123 D HN 0.363 nan 8.370 nan 0.000 0.481 124 T N -3.610 110.863 114.554 -0.134 0.000 3.176 124 T HA 0.049 4.399 4.350 -0.000 0.000 0.263 124 T C 0.084 174.686 174.700 -0.164 0.000 1.021 124 T CA -0.690 61.235 62.100 -0.291 0.000 0.905 124 T CB -0.243 68.400 68.868 -0.375 0.000 1.057 124 T HN 0.205 nan 8.240 nan 0.000 0.558 125 D N 3.595 123.940 120.400 -0.091 0.000 2.493 125 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 125 D C 0.311 176.581 176.300 -0.050 0.000 1.142 125 D CA 0.705 54.670 54.000 -0.058 0.000 0.872 125 D CB 0.378 41.156 40.800 -0.036 0.000 1.173 125 D HN 0.329 nan 8.370 nan 0.000 0.467 126 D N 1.262 121.636 120.400 -0.043 0.000 2.811 126 D HA -0.223 4.417 4.640 -0.000 0.000 0.231 126 D C 1.434 177.713 176.300 -0.035 0.000 1.157 126 D CA 0.158 54.139 54.000 -0.031 0.000 0.716 126 D CB -0.837 39.954 40.800 -0.016 0.000 1.077 126 D HN 0.304 nan 8.370 nan 0.000 0.428 127 L N 0.743 121.926 121.223 -0.066 0.000 2.079 127 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 127 L C 2.061 178.906 176.870 -0.043 0.000 1.081 127 L CA 2.145 56.938 54.840 -0.078 0.000 0.752 127 L CB -0.217 41.746 42.059 -0.159 0.000 0.896 127 L HN 0.018 nan 8.230 nan 0.000 0.433 128 E N -0.836 119.341 120.200 -0.038 0.000 2.268 128 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 128 E C 0.958 177.553 176.600 -0.009 0.000 0.995 128 E CA 1.132 57.520 56.400 -0.021 0.000 0.836 128 E CB -0.170 29.518 29.700 -0.020 0.000 0.763 128 E HN 0.543 nan 8.360 nan 0.000 0.491 129 N N 0.059 118.755 118.700 -0.007 0.000 2.235 129 N HA 0.056 4.796 4.740 -0.000 0.000 0.231 129 N C -1.013 174.503 175.510 0.010 0.000 1.177 129 N CA -0.027 53.024 53.050 0.001 0.000 0.874 129 N CB 0.930 39.416 38.487 -0.002 0.000 1.097 129 N HN -0.085 nan 8.380 nan 0.000 0.518 130 D N 0.130 120.539 120.400 0.015 0.000 2.421 130 D HA 0.355 4.995 4.640 -0.000 0.000 0.254 130 D C 0.552 176.883 176.300 0.052 0.000 1.238 130 D CA -0.447 53.575 54.000 0.037 0.000 0.919 130 D CB 1.323 42.147 40.800 0.041 0.000 1.152 130 D HN 0.078 nan 8.370 nan 0.000 0.552 131 A N 3.780 126.635 122.820 0.059 0.000 1.933 131 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 131 A C 1.940 179.570 177.584 0.076 0.000 1.175 131 A CA 1.247 53.318 52.037 0.058 0.000 0.628 131 A CB -0.645 18.386 19.000 0.053 0.000 0.814 131 A HN 0.795 nan 8.150 nan 0.000 0.444 132 H N -0.132 118.950 119.070 0.020 0.000 2.357 132 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 132 H C 2.082 177.433 175.328 0.039 0.000 1.082 132 H CA 2.023 58.087 56.048 0.026 0.000 1.342 132 H CB -0.009 29.765 29.762 0.020 0.000 1.389 132 H HN 0.461 nan 8.280 nan 0.000 0.511 133 K N 0.765 121.247 120.400 0.137 0.000 2.057 133 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 133 K C 2.547 179.183 176.600 0.060 0.000 1.049 133 K CA 1.086 57.430 56.287 0.096 0.000 0.931 133 K CB 0.022 32.567 32.500 0.075 0.000 0.714 133 K HN 0.202 nan 8.250 nan 0.000 0.440 134 R N -0.383 120.143 120.500 0.042 0.000 2.092 134 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 134 R C 2.305 178.632 176.300 0.046 0.000 1.119 134 R CA 1.100 57.233 56.100 0.055 0.000 0.970 134 R CB -0.343 29.978 30.300 0.034 0.000 0.864 134 R HN 0.253 nan 8.270 nan 0.000 0.440 135 A N 0.692 123.500 122.820 -0.021 0.000 1.902 135 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 135 A C 2.342 179.889 177.584 -0.062 0.000 1.181 135 A CA 1.266 53.268 52.037 -0.058 0.000 0.623 135 A CB -0.473 18.450 19.000 -0.127 0.000 0.818 135 A HN 0.103 nan 8.150 nan 0.000 0.443 136 V N -1.837 118.020 119.914 -0.095 0.000 2.358 136 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 136 V C 2.334 178.451 176.094 0.038 0.000 1.047 136 V CA 1.940 64.212 62.300 -0.045 0.000 1.035 136 V CB -0.887 30.916 31.823 -0.032 0.000 0.658 136 V HN 0.665 nan 8.190 nan 0.000 0.452 137 Y N -0.228 120.056 120.300 -0.025 0.000 2.421 137 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 137 Y C 2.114 178.016 175.900 0.003 0.000 1.136 137 Y CA 1.205 59.305 58.100 -0.001 0.000 1.255 137 Y CB -0.028 38.434 38.460 0.004 0.000 0.991 137 Y HN 0.228 nan 8.280 nan 0.000 0.552 138 L N -1.030 120.239 121.223 0.076 0.000 2.056 138 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 138 L C 2.147 179.003 176.870 -0.024 0.000 1.078 138 L CA 1.544 56.403 54.840 0.031 0.000 0.749 138 L CB -0.970 41.107 42.059 0.030 0.000 0.901 138 L HN 0.025 nan 8.230 nan 0.000 0.433 139 V N -0.354 119.539 119.914 -0.035 0.000 2.343 139 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 139 V C 2.633 178.681 176.094 -0.078 0.000 1.051 139 V CA 1.833 64.108 62.300 -0.041 0.000 1.036 139 V CB -0.666 31.138 31.823 -0.031 0.000 0.654 139 V HN 0.583 nan 8.190 nan 0.000 0.451 140 Q N -0.160 119.546 119.800 -0.155 0.000 2.061 140 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 140 Q C 1.932 177.800 176.000 -0.221 0.000 0.984 140 Q CA 1.933 57.590 55.803 -0.243 0.000 0.846 140 Q CB -0.501 27.927 28.738 -0.517 0.000 0.902 140 Q HN 0.448 nan 8.270 nan 0.000 0.421 141 L N 0.054 121.143 121.223 -0.223 0.000 2.042 141 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 141 L C 2.274 179.125 176.870 -0.032 0.000 1.076 141 L CA 2.095 56.872 54.840 -0.105 0.000 0.749 141 L CB -1.395 40.645 42.059 -0.030 0.000 0.893 141 L HN 0.339 nan 8.230 nan 0.000 0.432 142 A N -1.004 121.802 122.820 -0.023 0.000 1.898 142 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 142 A C 2.472 180.067 177.584 0.018 0.000 1.181 142 A CA 1.657 53.699 52.037 0.008 0.000 0.620 142 A CB -0.896 18.108 19.000 0.005 0.000 0.819 142 A HN 0.393 nan 8.150 nan 0.000 0.442 143 A N 0.052 122.870 122.820 -0.005 0.000 1.933 143 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 143 A C 1.743 179.351 177.584 0.039 0.000 1.175 143 A CA 1.890 53.931 52.037 0.008 0.000 0.628 143 A CB -0.567 18.420 19.000 -0.022 0.000 0.814 143 A HN 0.460 nan 8.150 nan 0.000 0.444 144 D N -0.271 120.139 120.400 0.015 0.000 2.144 144 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 144 D C 2.072 178.459 176.300 0.145 0.000 0.984 144 D CA 1.445 55.490 54.000 0.075 0.000 0.834 144 D CB -0.688 40.123 40.800 0.017 0.000 0.955 144 D HN 0.441 nan 8.370 nan 0.000 0.465 145 G N 0.698 109.559 108.800 0.101 0.000 2.422 145 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 145 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 145 G C 1.590 176.593 174.900 0.171 0.000 1.146 145 G CA 0.309 45.483 45.100 0.124 0.000 0.769 145 G HN 0.207 nan 8.290 nan 0.000 0.547 146 L N -0.357 120.954 121.223 0.146 0.000 2.056 146 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 146 L C 2.402 179.381 176.870 0.182 0.000 1.078 146 L CA 1.273 56.193 54.840 0.133 0.000 0.749 146 L CB -0.707 41.400 42.059 0.079 0.000 0.901 146 L HN 0.218 nan 8.230 nan 0.000 0.433 147 F N -0.089 119.869 119.950 0.014 0.000 2.126 147 F HA -0.185 4.343 4.527 0.001 0.000 0.299 147 F C 2.170 177.982 175.800 0.020 0.000 1.096 147 F CA 2.030 60.022 58.000 -0.013 0.000 1.255 147 F CB -0.417 38.544 39.000 -0.065 0.000 0.997 147 F HN 0.043 nan 8.300 nan 0.000 0.479 148 V N -2.468 117.446 119.914 0.001 0.000 3.650 148 V HA 0.005 4.125 4.120 -0.000 0.000 0.271 148 V C 2.424 178.512 176.094 -0.011 0.000 1.281 148 V CA 0.993 63.232 62.300 -0.101 0.000 1.120 148 V CB -0.967 30.825 31.823 -0.051 0.000 0.856 148 V HN 0.484 nan 8.190 nan 0.000 0.443 149 H N 2.575 121.639 119.070 -0.010 0.000 2.278 149 H HA -0.282 4.273 4.556 -0.001 0.000 0.287 149 H C 1.679 177.001 175.328 -0.011 0.000 1.107 149 H CA 2.932 59.013 56.048 0.055 0.000 1.192 149 H CB -0.410 29.384 29.762 0.054 0.000 1.346 149 H HN 0.485 nan 8.280 nan 0.000 0.478 150 D N -0.509 119.892 120.400 0.000 0.000 2.351 150 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 150 D C 1.127 177.114 176.300 -0.522 0.000 0.968 150 D CA 0.804 54.660 54.000 -0.239 0.000 0.899 150 D CB -0.351 40.230 40.800 -0.365 0.000 0.907 150 D HN 0.515 nan 8.370 nan 0.000 0.514 151 Y N -0.530 119.694 120.300 -0.126 0.000 2.507 151 Y HA 0.208 4.757 4.550 -0.002 0.000 0.254 151 Y C 1.419 177.212 175.900 -0.177 0.000 1.171 151 Y CA -0.320 57.693 58.100 -0.144 0.000 1.238 151 Y CB 0.199 38.565 38.460 -0.157 0.000 1.148 151 Y HN -0.043 nan 8.280 nan 0.000 0.525 152 I N -4.642 115.831 120.570 -0.162 0.000 4.338 152 I HA 0.364 4.534 4.170 -0.000 0.000 0.329 152 I C -0.195 175.625 176.117 -0.496 0.000 1.378 152 I CA -0.085 61.043 61.300 -0.287 0.000 1.170 152 I CB 0.019 37.828 38.000 -0.319 0.000 1.206 152 I HN -0.166 nan 8.210 nan 0.000 0.432 153 H N 1.229 120.134 119.070 -0.275 0.000 2.865 153 H HA 0.367 4.923 4.556 -0.001 0.000 0.372 153 H C 0.190 175.398 175.328 -0.201 0.000 1.173 153 H CA -0.322 55.552 56.048 -0.289 0.000 1.147 153 H CB 1.767 31.194 29.762 -0.559 0.000 1.805 153 H HN 0.084 nan 8.280 nan 0.000 0.553 154 D N 0.264 120.682 120.400 0.029 0.000 2.123 154 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 154 D C 0.062 176.356 176.300 -0.010 0.000 0.976 154 D CA 0.660 54.656 54.000 -0.007 0.000 0.831 154 D CB -0.034 40.767 40.800 0.001 0.000 0.974 154 D HN 0.625 nan 8.370 nan 0.000 0.469 155 D N 1.418 121.832 120.400 0.023 0.000 2.256 155 D HA 0.153 4.793 4.640 -0.000 0.000 0.250 155 D C 0.071 176.441 176.300 0.117 0.000 1.093 155 D CA -0.695 53.333 54.000 0.047 0.000 0.882 155 D CB 2.413 43.241 40.800 0.046 0.000 1.185 155 D HN -0.152 nan 8.370 nan 0.000 0.437 156 V N 2.171 122.105 119.914 0.033 0.000 2.530 156 V HA 0.053 4.173 4.120 -0.000 0.000 0.282 156 V C 0.415 176.495 176.094 -0.022 0.000 1.048 156 V CA -0.803 61.505 62.300 0.012 0.000 0.997 156 V CB 1.041 32.833 31.823 -0.052 0.000 0.987 156 V HN 0.463 nan 8.190 nan 0.000 0.477 157 L N 6.059 127.218 121.223 -0.107 0.000 2.281 157 L HA 0.373 4.713 4.340 -0.000 0.000 0.285 157 L C 0.821 177.606 176.870 -0.142 0.000 1.074 157 L CA 0.600 55.294 54.840 -0.243 0.000 0.817 157 L CB 1.293 43.026 42.059 -0.542 0.000 1.168 157 L HN 0.888 nan 8.230 nan 0.000 0.434 158 S N 3.679 119.314 115.700 -0.109 0.000 2.580 158 S HA 0.081 4.551 4.470 -0.000 0.000 0.266 158 S C 1.171 175.728 174.600 -0.071 0.000 1.354 158 S CA -0.003 58.152 58.200 -0.076 0.000 1.008 158 S CB 0.511 63.674 63.200 -0.061 0.000 0.898 158 S HN 0.765 nan 8.310 nan 0.000 0.555 159 K N 0.817 121.186 120.400 -0.051 0.000 2.057 159 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 159 K C 2.366 178.943 176.600 -0.039 0.000 1.049 159 K CA 1.754 58.017 56.287 -0.040 0.000 0.931 159 K CB -0.645 31.839 32.500 -0.028 0.000 0.714 159 K HN 0.829 nan 8.250 nan 0.000 0.440 160 S N 0.548 116.225 115.700 -0.038 0.000 2.382 160 S HA -0.135 4.334 4.470 -0.000 0.000 0.228 160 S C 1.784 176.359 174.600 -0.042 0.000 1.027 160 S CA 1.088 59.268 58.200 -0.034 0.000 0.991 160 S CB -0.177 63.005 63.200 -0.031 0.000 0.823 160 S HN 0.309 nan 8.310 nan 0.000 0.469 161 K N 0.893 121.259 120.400 -0.057 0.000 2.103 161 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 161 K C 2.630 179.185 176.600 -0.075 0.000 1.052 161 K CA 0.887 57.132 56.287 -0.071 0.000 0.945 161 K CB -0.148 32.294 32.500 -0.096 0.000 0.722 161 K HN 0.323 nan 8.250 nan 0.000 0.443 162 R N 0.656 121.109 120.500 -0.078 0.000 2.096 162 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 162 R C 2.407 178.685 176.300 -0.037 0.000 1.127 162 R CA 1.372 57.433 56.100 -0.065 0.000 0.968 162 R CB -0.111 30.155 30.300 -0.057 0.000 0.861 162 R HN 0.110 nan 8.270 nan 0.000 0.440 163 Q N 0.717 120.498 119.800 -0.031 0.000 2.084 163 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 163 Q C 1.882 177.871 176.000 -0.018 0.000 0.978 163 Q CA 2.040 57.832 55.803 -0.019 0.000 0.844 163 Q CB -0.237 28.491 28.738 -0.016 0.000 0.898 163 Q HN 0.317 nan 8.270 nan 0.000 0.426 164 A N 0.005 122.810 122.820 -0.025 0.000 1.877 164 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 164 A C 1.972 179.543 177.584 -0.021 0.000 1.186 164 A CA 1.852 53.876 52.037 -0.022 0.000 0.620 164 A CB -0.515 18.469 19.000 -0.027 0.000 0.822 164 A HN 0.431 nan 8.150 nan 0.000 0.443 165 M N -0.916 118.668 119.600 -0.028 0.000 2.175 165 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 165 M C 2.118 178.412 176.300 -0.011 0.000 1.063 165 M CA 1.032 56.319 55.300 -0.022 0.000 1.119 165 M CB -1.471 31.109 32.600 -0.034 0.000 1.377 165 M HN 0.476 nan 8.290 nan 0.000 0.415 166 L N 1.006 122.223 121.223 -0.009 0.000 2.012 166 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 166 L C 2.053 178.924 176.870 0.001 0.000 1.073 166 L CA 2.016 56.856 54.840 0.000 0.000 0.748 166 L CB -0.844 41.217 42.059 0.002 0.000 0.891 166 L HN 0.324 nan 8.230 nan 0.000 0.431 167 E N -1.064 119.135 120.200 -0.002 0.000 2.110 167 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 167 E C 1.945 178.545 176.600 -0.000 0.000 0.988 167 E CA 1.763 58.163 56.400 0.000 0.000 0.804 167 E CB -0.237 29.462 29.700 -0.002 0.000 0.745 167 E HN 0.573 nan 8.360 nan 0.000 0.458 168 T N 1.154 115.706 114.554 -0.003 0.000 2.746 168 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 168 T C 1.940 176.639 174.700 -0.000 0.000 1.039 168 T CA 0.895 62.994 62.100 -0.002 0.000 1.142 168 T CB -0.154 68.711 68.868 -0.006 0.000 0.866 168 T HN 0.118 nan 8.240 nan 0.000 0.444 169 I N 0.502 121.072 120.570 0.000 0.000 2.226 169 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 169 I C 2.124 178.243 176.117 0.002 0.000 1.100 169 I CA 0.717 62.017 61.300 0.001 0.000 1.374 169 I CB -0.294 37.708 38.000 0.003 0.000 1.057 169 I HN 0.161 nan 8.210 nan 0.000 0.413 170 L N 0.662 121.888 121.223 0.005 0.000 2.083 170 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 170 L C 2.367 179.242 176.870 0.007 0.000 1.083 170 L CA 1.772 56.617 54.840 0.008 0.000 0.752 170 L CB -0.906 41.159 42.059 0.011 0.000 0.899 170 L HN 0.261 nan 8.230 nan 0.000 0.433 171 E N -1.244 118.959 120.200 0.005 0.000 2.268 171 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 171 E C 1.948 178.550 176.600 0.003 0.000 0.995 171 E CA 0.459 56.862 56.400 0.005 0.000 0.836 171 E CB -0.108 29.595 29.700 0.004 0.000 0.763 171 E HN 0.221 nan 8.360 nan 0.000 0.491 172 L N 1.012 122.235 121.223 0.001 0.000 2.478 172 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 172 L C 0.623 177.488 176.870 -0.009 0.000 1.140 172 L CA 0.657 55.495 54.840 -0.003 0.000 0.842 172 L CB 0.038 42.094 42.059 -0.004 0.000 0.953 172 L HN -0.011 nan 8.230 nan 0.000 0.452 173 I N 1.644 122.210 120.570 -0.006 0.000 2.618 173 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 173 I C -1.698 174.415 176.117 -0.007 0.000 1.146 173 I CA -1.529 59.765 61.300 -0.010 0.000 1.425 173 I CB 0.243 38.247 38.000 0.006 0.000 1.383 173 I HN 0.027 nan 8.210 nan 0.000 0.562 174 P HA 0.093 nan 4.420 nan 0.000 0.268 174 P C -0.761 176.567 177.300 0.046 0.000 1.282 174 P CA 0.313 63.413 63.100 -0.001 0.000 0.880 174 P CB 0.416 32.078 31.700 -0.063 0.000 0.971 175 S N 0.000 115.724 115.700 0.041 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 58.227 58.200 0.044 0.000 1.107 175 S CB 0.000 63.218 63.200 0.031 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517