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 1mlb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE VSQSSSGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 1.278 121.845 120.570 -0.005 0.000 2.294 2 I HA 0.134 4.305 4.170 0.000 0.000 0.295 2 I C 0.327 176.438 176.117 -0.010 0.000 1.098 2 I CA -0.289 61.005 61.300 -0.010 0.000 1.277 2 I CB 0.523 38.505 38.000 -0.030 0.000 1.434 2 I HN 0.187 nan 8.210 nan 0.000 0.498 3 E N 6.637 126.842 120.200 0.008 0.000 2.223 3 E HA 0.248 4.598 4.350 0.000 0.000 0.282 3 E C -1.213 175.401 176.600 0.023 0.000 1.046 3 E CA -0.425 55.986 56.400 0.018 0.000 0.857 3 E CB 0.764 30.480 29.700 0.026 0.000 1.055 3 E HN 0.295 nan 8.360 nan 0.000 0.409 4 L N 4.918 126.155 121.223 0.023 0.000 2.257 4 L HA 0.372 4.712 4.340 0.000 0.000 0.290 4 L C -0.460 176.448 176.870 0.063 0.000 1.044 4 L CA 0.001 54.859 54.840 0.029 0.000 0.810 4 L CB 1.320 43.372 42.059 -0.011 0.000 1.193 4 L HN 0.556 nan 8.230 nan 0.000 0.425 5 T N 4.083 118.681 114.554 0.074 0.000 2.758 5 T HA 0.543 4.893 4.350 0.000 0.000 0.285 5 T C -0.231 174.535 174.700 0.110 0.000 0.981 5 T CA -0.644 61.507 62.100 0.086 0.000 0.965 5 T CB 0.995 69.905 68.868 0.070 0.000 0.927 5 T HN 0.450 nan 8.240 nan 0.000 0.448 6 Q N 1.715 121.591 119.800 0.127 0.000 2.306 6 Q HA 0.740 5.080 4.340 0.000 0.000 0.265 6 Q C -0.626 175.451 176.000 0.128 0.000 1.022 6 Q CA -1.031 54.868 55.803 0.161 0.000 0.853 6 Q CB 1.953 30.812 28.738 0.202 0.000 1.327 6 Q HN 0.754 nan 8.270 nan 0.000 0.449 7 S N 0.686 116.464 115.700 0.130 0.000 2.546 7 S HA 0.692 5.162 4.470 0.000 0.000 0.274 7 S C -2.791 171.860 174.600 0.086 0.000 1.121 7 S CA -1.483 56.773 58.200 0.092 0.000 0.887 7 S CB 1.946 65.190 63.200 0.073 0.000 1.094 7 S HN 0.380 nan 8.310 nan 0.000 0.474 8 P HA 0.403 nan 4.420 nan 0.000 0.278 8 P C 0.619 177.957 177.300 0.063 0.000 1.258 8 P CA -0.589 62.545 63.100 0.056 0.000 0.811 8 P CB 1.090 32.816 31.700 0.043 0.000 1.063 9 A N 1.844 124.697 122.820 0.056 0.000 1.972 9 A HA 0.010 4.330 4.320 0.000 0.000 0.219 9 A C 0.839 178.454 177.584 0.052 0.000 1.169 9 A CA 1.557 53.626 52.037 0.053 0.000 0.635 9 A CB -0.945 18.082 19.000 0.045 0.000 0.810 9 A HN 0.659 nan 8.150 nan 0.000 0.446 10 T N -1.524 113.063 114.554 0.055 0.000 2.900 10 T HA 0.570 4.920 4.350 0.000 0.000 0.303 10 T C -1.519 173.222 174.700 0.069 0.000 1.142 10 T CA -0.435 61.706 62.100 0.069 0.000 1.007 10 T CB 1.793 70.699 68.868 0.063 0.000 1.156 10 T HN 0.225 nan 8.240 nan 0.000 0.490 11 L N 1.611 122.888 121.223 0.090 0.000 2.482 11 L HA 0.659 5.000 4.340 0.000 0.000 0.269 11 L C -0.672 176.261 176.870 0.105 0.000 0.967 11 L CA -0.287 54.600 54.840 0.079 0.000 0.851 11 L CB 2.062 44.155 42.059 0.056 0.000 1.242 11 L HN 0.685 nan 8.230 nan 0.000 0.404 12 S N 3.345 119.103 115.700 0.097 0.000 2.452 12 S HA 0.807 5.277 4.470 0.000 0.000 0.284 12 S C -0.832 173.817 174.600 0.082 0.000 1.171 12 S CA -0.333 57.939 58.200 0.121 0.000 1.064 12 S CB 0.569 63.858 63.200 0.148 0.000 0.967 12 S HN 0.423 nan 8.310 nan 0.000 0.484 13 V N 4.934 124.891 119.914 0.071 0.000 2.569 13 V HA 0.363 4.483 4.120 0.000 0.000 0.301 13 V C 0.004 176.102 176.094 0.008 0.000 1.044 13 V CA -0.822 61.497 62.300 0.032 0.000 0.874 13 V CB 2.206 34.044 31.823 0.026 0.000 1.002 13 V HN 0.845 nan 8.190 nan 0.000 0.424 14 T N 7.447 121.997 114.554 -0.006 0.000 2.869 14 T HA 0.324 4.674 4.350 0.000 0.000 0.295 14 T C -2.485 172.196 174.700 -0.031 0.000 0.987 14 T CA -0.966 61.117 62.100 -0.027 0.000 1.109 14 T CB 1.174 70.027 68.868 -0.025 0.000 0.932 14 T HN 0.405 nan 8.240 nan 0.000 0.518 15 P HA 0.192 nan 4.420 nan 0.000 0.265 15 P C 1.079 178.354 177.300 -0.041 0.000 1.187 15 P CA 0.801 63.877 63.100 -0.039 0.000 0.766 15 P CB 0.241 31.917 31.700 -0.041 0.000 0.820 16 G N 1.053 109.824 108.800 -0.047 0.000 2.217 16 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 16 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 16 G C 0.052 174.921 174.900 -0.051 0.000 0.990 16 G CA -0.165 44.905 45.100 -0.049 0.000 0.627 16 G HN 0.511 nan 8.290 nan 0.000 0.522 17 D N 0.537 120.908 120.400 -0.049 0.000 2.354 17 D HA 0.611 5.251 4.640 0.000 0.000 0.247 17 D C 0.161 176.419 176.300 -0.069 0.000 1.138 17 D CA 0.258 54.228 54.000 -0.049 0.000 0.958 17 D CB 1.264 42.041 40.800 -0.038 0.000 1.144 17 D HN 0.056 nan 8.370 nan 0.000 0.458 18 S N 0.061 115.720 115.700 -0.068 0.000 2.433 18 S HA 0.498 4.968 4.470 0.000 0.000 0.310 18 S C -0.324 174.226 174.600 -0.084 0.000 1.097 18 S CA -0.759 57.389 58.200 -0.086 0.000 1.103 18 S CB 0.843 63.997 63.200 -0.076 0.000 0.992 18 S HN 0.309 nan 8.310 nan 0.000 0.469 19 V N 2.040 121.888 119.914 -0.110 0.000 2.994 19 V HA 0.914 5.034 4.120 0.000 0.000 0.318 19 V C -0.409 175.608 176.094 -0.128 0.000 1.085 19 V CA -0.506 61.730 62.300 -0.106 0.000 0.998 19 V CB 2.111 33.866 31.823 -0.113 0.000 1.063 19 V HN 0.660 nan 8.190 nan 0.000 0.447 20 S N 3.220 118.853 115.700 -0.111 0.000 2.594 20 S HA 0.808 5.278 4.470 0.000 0.000 0.296 20 S C -1.118 173.421 174.600 -0.102 0.000 1.124 20 S CA -0.451 57.677 58.200 -0.119 0.000 1.011 20 S CB 1.273 64.427 63.200 -0.076 0.000 1.016 20 S HN 0.699 nan 8.310 nan 0.000 0.485 21 L N 2.659 123.793 121.223 -0.149 0.000 2.325 21 L HA 0.681 5.021 4.340 0.000 0.000 0.278 21 L C 0.244 177.150 176.870 0.060 0.000 1.023 21 L CA -0.333 54.470 54.840 -0.061 0.000 0.811 21 L CB 1.632 43.615 42.059 -0.126 0.000 1.249 21 L HN 0.704 nan 8.230 nan 0.000 0.431 22 S N 0.041 115.842 115.700 0.168 0.000 2.503 22 S HA 0.663 5.133 4.470 0.000 0.000 0.301 22 S C -0.751 174.050 174.600 0.334 0.000 1.087 22 S CA -0.781 57.562 58.200 0.238 0.000 1.042 22 S CB 1.691 64.969 63.200 0.130 0.000 1.043 22 S HN 0.668 nan 8.310 nan 0.000 0.489 23 c N 3.271 122.108 118.600 0.394 0.000 2.383 23 c HA 0.753 5.323 4.570 0.000 0.000 0.330 23 c C -0.185 174.070 174.090 0.276 0.000 1.168 23 c CA -0.346 56.165 56.329 0.303 0.000 1.374 23 c CB 0.007 42.622 42.510 0.174 0.000 2.014 23 c HN 1.085 nan 8.230 nan 0.000 0.439 24 R N 3.547 124.154 120.500 0.177 0.000 2.787 24 R HA 0.873 5.213 4.340 0.000 0.000 0.271 24 R C -0.518 175.862 176.300 0.132 0.000 0.993 24 R CA -0.042 56.141 56.100 0.138 0.000 0.993 24 R CB 1.687 32.032 30.300 0.075 0.000 1.155 24 R HN 0.874 nan 8.270 nan 0.000 0.486 25 A N 0.554 123.451 122.820 0.129 0.000 2.356 25 A HA 0.364 4.685 4.320 0.000 0.000 0.323 25 A C 0.056 177.676 177.584 0.060 0.000 1.119 25 A CA -0.542 51.555 52.037 0.101 0.000 0.790 25 A CB 1.548 20.639 19.000 0.152 0.000 1.273 25 A HN 0.873 nan 8.150 nan 0.000 0.452 26 S N 0.069 115.795 115.700 0.042 0.000 2.650 26 S HA 0.235 4.706 4.470 0.000 0.000 0.219 26 S C 0.286 174.903 174.600 0.029 0.000 0.960 26 S CA 0.463 58.681 58.200 0.031 0.000 0.925 26 S CB -0.715 62.501 63.200 0.026 0.000 0.775 26 S HN 0.951 nan 8.310 nan 0.000 0.525 27 Q N -0.749 119.072 119.800 0.035 0.000 2.736 27 Q HA 0.343 4.683 4.340 0.000 0.000 0.273 27 Q C -1.250 174.779 176.000 0.048 0.000 0.948 27 Q CA -0.711 55.112 55.803 0.033 0.000 0.854 27 Q CB 0.446 29.199 28.738 0.026 0.000 1.569 27 Q HN 0.023 nan 8.270 nan 0.000 0.405 28 S N 0.934 116.663 115.700 0.047 0.000 2.549 28 S HA 0.314 4.784 4.470 0.000 0.000 0.286 28 S C 0.645 175.290 174.600 0.076 0.000 1.314 28 S CA 0.043 58.285 58.200 0.070 0.000 1.062 28 S CB -0.016 63.214 63.200 0.050 0.000 0.865 28 S HN 0.640 nan 8.310 nan 0.000 0.498 29 I N 2.370 123.012 120.570 0.119 0.000 4.147 29 I HA 0.373 4.543 4.170 0.000 0.000 0.329 29 I C 0.647 176.804 176.117 0.067 0.000 1.424 29 I CA -0.021 61.314 61.300 0.058 0.000 1.127 29 I CB -0.063 37.931 38.000 -0.010 0.000 1.128 29 I HN 0.747 nan 8.210 nan 0.000 0.417 30 S N 3.635 119.415 115.700 0.135 0.000 4.116 30 S HA -0.325 4.146 4.470 0.000 0.000 0.623 30 S C 0.912 175.612 174.600 0.166 0.000 1.933 30 S CA 1.997 60.273 58.200 0.128 0.000 4.224 30 S CB -1.567 61.677 63.200 0.073 0.000 0.208 30 S HN 0.922 nan 8.310 nan 0.000 0.527 31 N N 2.036 120.797 118.700 0.101 0.000 2.234 31 N HA 0.152 4.892 4.740 0.000 0.000 0.227 31 N C -0.562 174.958 175.510 0.017 0.000 1.151 31 N CA -0.149 52.958 53.050 0.094 0.000 0.865 31 N CB -0.774 37.786 38.487 0.122 0.000 1.066 31 N HN 0.521 nan 8.380 nan 0.000 0.515 32 N N 1.376 120.031 118.700 -0.075 0.000 3.245 32 N HA 0.124 4.864 4.740 0.000 0.000 0.296 32 N C -0.931 174.202 175.510 -0.628 0.000 1.254 32 N CA 0.011 52.948 53.050 -0.188 0.000 1.190 32 N CB 0.711 39.168 38.487 -0.051 0.000 1.460 32 N HN 0.392 nan 8.380 nan 0.000 0.538 33 L N 1.259 121.869 121.223 -1.021 0.000 2.470 33 L HA 0.374 4.714 4.340 0.000 0.000 0.268 33 L C -1.185 174.910 176.870 -1.292 0.000 0.964 33 L CA -0.658 53.487 54.840 -1.158 0.000 0.839 33 L CB 1.700 42.971 42.059 -1.313 0.000 1.276 33 L HN 0.287 nan 8.230 nan 0.000 0.403 34 H N 2.243 120.950 119.070 -0.604 0.000 2.731 34 H HA 0.378 4.934 4.556 0.000 0.000 0.368 34 H C -1.741 173.242 175.328 -0.575 0.000 1.168 34 H CA -0.621 55.114 56.048 -0.522 0.000 1.181 34 H CB 1.604 31.068 29.762 -0.496 0.000 1.743 34 H HN 0.575 nan 8.280 nan 0.000 0.547 35 W N 1.210 122.348 121.300 -0.269 0.000 2.587 35 W HA 0.384 5.045 4.660 0.000 0.000 0.324 35 W C -1.048 175.224 176.519 -0.413 0.000 1.040 35 W CA -0.556 56.701 57.345 -0.146 0.000 1.222 35 W CB 1.129 30.560 29.460 -0.048 0.000 1.381 35 W HN 0.415 nan 8.180 nan 0.000 0.483 36 Y N 1.171 121.680 120.300 0.347 0.000 2.485 36 Y HA 0.370 4.920 4.550 0.000 0.000 0.345 36 Y C -0.036 175.938 175.900 0.124 0.000 0.998 36 Y CA -1.477 56.747 58.100 0.207 0.000 1.059 36 Y CB 1.855 40.443 38.460 0.215 0.000 1.234 36 Y HN 0.291 nan 8.280 nan 0.000 0.461 37 Q N 2.839 122.687 119.800 0.080 0.000 2.322 37 Q HA 0.355 4.696 4.340 0.000 0.000 0.265 37 Q C -1.466 174.466 176.000 -0.113 0.000 0.985 37 Q CA -0.808 54.850 55.803 -0.242 0.000 0.849 37 Q CB 1.704 30.247 28.738 -0.325 0.000 1.274 37 Q HN 0.832 nan 8.270 nan 0.000 0.449 38 Q N 3.732 123.424 119.800 -0.180 0.000 2.325 38 Q HA 0.341 4.682 4.340 0.000 0.000 0.270 38 Q C -1.237 174.651 176.000 -0.187 0.000 1.020 38 Q CA -0.784 54.966 55.803 -0.090 0.000 0.785 38 Q CB 1.326 30.101 28.738 0.062 0.000 1.259 38 Q HN 0.427 nan 8.270 nan 0.000 0.452 39 K N 1.615 121.927 120.400 -0.147 0.000 2.098 39 K HA 0.236 4.556 4.320 0.000 0.000 0.258 39 K C -0.341 176.208 176.600 -0.085 0.000 0.973 39 K CA -0.407 55.776 56.287 -0.174 0.000 0.898 39 K CB 1.809 34.244 32.500 -0.108 0.000 1.057 39 K HN 0.612 nan 8.250 nan 0.000 0.447 40 S N 1.750 117.400 115.700 -0.084 0.000 2.596 40 S HA -0.068 4.402 4.470 0.000 0.000 0.298 40 S C 0.219 174.921 174.600 0.170 0.000 1.255 40 S CA 0.594 58.833 58.200 0.064 0.000 1.083 40 S CB -0.568 62.656 63.200 0.040 0.000 0.837 40 S HN 0.693 nan 8.310 nan 0.000 0.499 41 H N 0.881 119.934 119.070 -0.028 0.000 2.862 41 H HA -0.132 4.424 4.556 0.000 0.000 0.290 41 H C -0.043 175.270 175.328 -0.025 0.000 1.211 41 H CA 1.042 57.078 56.048 -0.020 0.000 1.140 41 H CB -0.996 28.764 29.762 -0.003 0.000 1.341 41 H HN 0.682 nan 8.280 nan 0.000 0.392 42 E N 0.440 120.648 120.200 0.013 0.000 2.312 42 E HA 0.359 4.709 4.350 0.000 0.000 0.267 42 E C -0.198 176.372 176.600 -0.050 0.000 0.894 42 E CA -0.514 55.876 56.400 -0.018 0.000 0.773 42 E CB 1.646 31.339 29.700 -0.012 0.000 1.241 42 E HN 0.256 nan 8.360 nan 0.000 0.432 43 S N 1.855 117.525 115.700 -0.050 0.000 2.584 43 S HA 0.244 4.714 4.470 0.000 0.000 0.270 43 S C -2.338 172.239 174.600 -0.038 0.000 1.346 43 S CA -1.218 56.944 58.200 -0.065 0.000 1.018 43 S CB -0.043 63.123 63.200 -0.056 0.000 0.899 43 S HN 0.281 nan 8.310 nan 0.000 0.542 44 P HA 0.258 nan 4.420 nan 0.000 0.269 44 P C -0.533 176.832 177.300 0.108 0.000 1.215 44 P CA -0.350 62.773 63.100 0.038 0.000 0.780 44 P CB 0.432 32.119 31.700 -0.021 0.000 0.898 45 R N 2.592 123.183 120.500 0.153 0.000 2.480 45 R HA 0.409 4.749 4.340 0.000 0.000 0.306 45 R C -0.765 175.611 176.300 0.126 0.000 0.958 45 R CA -0.876 55.288 56.100 0.107 0.000 0.861 45 R CB 0.818 31.123 30.300 0.009 0.000 1.171 45 R HN 0.511 nan 8.270 nan 0.000 0.445 46 L N 6.610 127.868 121.223 0.060 0.000 2.367 46 L HA 0.153 4.493 4.340 0.000 0.000 0.275 46 L C 0.200 176.975 176.870 -0.159 0.000 1.129 46 L CA 0.206 54.911 54.840 -0.225 0.000 0.839 46 L CB 1.042 42.996 42.059 -0.174 0.000 1.133 46 L HN 0.866 nan 8.230 nan 0.000 0.453 47 L N 5.399 126.512 121.223 -0.183 0.000 2.467 47 L HA 0.275 4.615 4.340 0.000 0.000 0.213 47 L C -0.213 176.623 176.870 -0.056 0.000 1.053 47 L CA 0.170 54.920 54.840 -0.150 0.000 0.847 47 L CB 0.493 42.414 42.059 -0.231 0.000 1.075 47 L HN 0.446 nan 8.230 nan 0.000 0.479 48 I N 1.092 121.657 120.570 -0.008 0.000 2.571 48 I HA 0.256 4.426 4.170 0.000 0.000 0.289 48 I C -0.685 175.462 176.117 0.050 0.000 1.115 48 I CA -0.649 60.693 61.300 0.071 0.000 1.045 48 I CB 1.823 39.922 38.000 0.164 0.000 1.238 48 I HN 0.128 nan 8.210 nan 0.000 0.424 49 K N 4.334 124.775 120.400 0.068 0.000 2.203 49 K HA 0.616 4.936 4.320 0.000 0.000 0.251 49 K C -1.214 175.452 176.600 0.110 0.000 0.944 49 K CA -0.623 55.733 56.287 0.115 0.000 0.829 49 K CB 1.348 33.903 32.500 0.093 0.000 1.125 49 K HN 0.332 nan 8.250 nan 0.000 0.430 50 Y N 1.907 122.201 120.300 -0.010 0.000 3.001 50 Y HA -0.330 4.220 4.550 0.000 0.000 0.187 50 Y C 0.780 176.627 175.900 -0.088 0.000 1.462 50 Y CA 0.787 58.796 58.100 -0.152 0.000 0.936 50 Y CB -2.173 36.283 38.460 -0.007 0.000 1.337 50 Y HN 0.690 nan 8.280 nan 0.000 0.428 51 V N -2.345 117.530 119.914 -0.065 0.000 0.481 51 V HA -0.486 3.634 4.120 0.000 0.000 0.092 51 V C 1.286 177.490 176.094 0.183 0.000 2.400 51 V CA 2.720 65.075 62.300 0.092 0.000 3.646 51 V CB -1.520 30.407 31.823 0.173 0.000 0.927 51 V HN 1.124 nan 8.190 nan 0.000 0.973 52 S N -1.294 114.494 115.700 0.147 0.000 2.893 52 S HA 0.387 4.858 4.470 0.000 0.000 0.258 52 S C 0.081 174.745 174.600 0.107 0.000 1.034 52 S CA -0.133 58.142 58.200 0.125 0.000 1.167 52 S CB 0.523 63.789 63.200 0.109 0.000 1.137 52 S HN 0.783 nan 8.310 nan 0.000 0.650 53 Q N 2.005 121.879 119.800 0.122 0.000 2.221 53 Q HA 0.648 4.989 4.340 0.000 0.000 0.242 53 Q C -0.547 175.506 176.000 0.089 0.000 0.940 53 Q CA -0.548 55.319 55.803 0.105 0.000 0.896 53 Q CB 1.230 30.045 28.738 0.129 0.000 1.226 53 Q HN 0.479 nan 8.270 nan 0.000 0.463 54 S N 0.040 115.783 115.700 0.072 0.000 2.501 54 S HA 0.634 5.104 4.470 0.000 0.000 0.301 54 S C -0.604 174.027 174.600 0.051 0.000 1.096 54 S CA -0.939 57.298 58.200 0.061 0.000 1.063 54 S CB 1.713 64.948 63.200 0.059 0.000 1.042 54 S HN 0.436 nan 8.310 nan 0.000 0.494 55 S N 1.744 117.468 115.700 0.040 0.000 2.549 55 S HA 0.567 5.038 4.470 0.000 0.000 0.297 55 S C 0.026 174.645 174.600 0.032 0.000 1.115 55 S CA -0.862 57.356 58.200 0.030 0.000 1.059 55 S CB 1.307 64.514 63.200 0.012 0.000 1.046 55 S HN 0.752 nan 8.310 nan 0.000 0.506 56 S N 1.291 117.009 115.700 0.030 0.000 2.562 56 S HA 0.460 4.930 4.470 0.000 0.000 0.281 56 S C 1.481 176.099 174.600 0.030 0.000 1.333 56 S CA 0.342 58.560 58.200 0.030 0.000 1.052 56 S CB 0.406 63.622 63.200 0.026 0.000 0.884 56 S HN 1.314 nan 8.310 nan 0.000 0.506 57 G N 1.209 110.031 108.800 0.036 0.000 2.225 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 57 G C 0.072 175.003 174.900 0.051 0.000 0.988 57 G CA -0.170 44.953 45.100 0.038 0.000 0.625 57 G HN 0.560 nan 8.290 nan 0.000 0.527 58 I N 2.456 123.060 120.570 0.058 0.000 2.428 58 I HA 0.359 4.529 4.170 0.000 0.000 0.289 58 I C -1.603 174.610 176.117 0.161 0.000 1.019 58 I CA -3.035 58.319 61.300 0.089 0.000 1.351 58 I CB 0.436 38.459 38.000 0.038 0.000 1.412 58 I HN -0.112 nan 8.210 nan 0.000 0.513 59 P HA 0.067 nan 4.420 nan 0.000 0.267 59 P C 0.791 178.200 177.300 0.180 0.000 1.200 59 P CA -0.065 63.157 63.100 0.203 0.000 0.772 59 P CB 0.358 32.183 31.700 0.209 0.000 0.855 60 S N 2.477 118.219 115.700 0.070 0.000 2.507 60 S HA -0.169 4.302 4.470 0.000 0.000 0.235 60 S C 1.577 176.169 174.600 -0.013 0.000 0.988 60 S CA 0.437 58.661 58.200 0.040 0.000 0.944 60 S CB -0.655 62.556 63.200 0.017 0.000 0.762 60 S HN 0.600 nan 8.310 nan 0.000 0.526 61 R N 0.554 120.989 120.500 -0.108 0.000 2.152 61 R HA 0.020 4.361 4.340 0.000 0.000 0.232 61 R C -0.321 175.785 176.300 -0.323 0.000 1.117 61 R CA 0.602 56.543 56.100 -0.265 0.000 0.981 61 R CB -0.657 29.410 30.300 -0.387 0.000 0.870 61 R HN 0.401 nan 8.270 nan 0.000 0.451 62 F N 2.350 122.273 119.950 -0.046 0.000 2.438 62 F HA 0.260 4.788 4.527 0.000 0.000 0.356 62 F C 0.504 176.260 175.800 -0.073 0.000 1.099 62 F CA -0.066 57.890 58.000 -0.072 0.000 1.185 62 F CB 1.334 40.309 39.000 -0.041 0.000 1.115 62 F HN 0.163 nan 8.300 nan 0.000 0.526 63 S N 1.547 117.279 115.700 0.054 0.000 2.570 63 S HA 0.935 5.405 4.470 0.000 0.000 0.270 63 S C -0.756 173.811 174.600 -0.055 0.000 1.149 63 S CA -0.650 57.558 58.200 0.013 0.000 0.837 63 S CB 1.760 64.959 63.200 -0.000 0.000 1.124 63 S HN 0.948 nan 8.310 nan 0.000 0.465 64 G N 0.011 108.802 108.800 -0.016 0.000 2.642 64 G HA2 0.815 4.775 3.960 0.000 0.000 0.293 64 G HA3 0.815 4.775 3.960 0.000 0.000 0.293 64 G C -0.752 174.197 174.900 0.081 0.000 1.341 64 G CA -0.267 44.828 45.100 -0.007 0.000 0.916 64 G HN 1.808 nan 8.290 nan 0.000 0.474 65 S N -1.260 114.520 115.700 0.134 0.000 2.672 65 S HA 0.957 5.427 4.470 0.000 0.000 0.271 65 S C -0.068 174.664 174.600 0.219 0.000 1.171 65 S CA 0.498 58.783 58.200 0.141 0.000 0.817 65 S CB 1.492 64.732 63.200 0.066 0.000 1.150 65 S HN 2.744 nan 8.310 nan 0.000 0.478 66 G N -0.216 108.675 108.800 0.152 0.000 2.343 66 G HA2 0.461 4.421 3.960 0.000 0.000 0.465 66 G HA3 0.461 4.421 3.960 0.000 0.000 0.465 66 G C -0.592 174.337 174.900 0.048 0.000 1.282 66 G CA -0.016 45.109 45.100 0.042 0.000 0.996 66 G HN 1.931 nan 8.290 nan 0.000 0.521 67 S N -1.207 114.325 115.700 -0.281 0.000 2.744 67 S HA 0.621 5.091 4.470 0.000 0.000 0.310 67 S C 0.792 175.276 174.600 -0.194 0.000 0.896 67 S CA 1.386 59.608 58.200 0.037 0.000 0.807 67 S CB 0.463 63.715 63.200 0.086 0.000 1.007 67 S HN 3.014 nan 8.310 nan 0.000 0.483 68 G N 3.169 112.021 108.800 0.087 0.000 4.315 68 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 68 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 68 G C 0.908 175.809 174.900 0.002 0.000 1.649 68 G CA 1.249 46.376 45.100 0.044 0.000 1.108 68 G HN 1.855 nan 8.290 nan 0.000 0.667 69 T N -2.018 112.382 114.554 -0.256 0.000 2.958 69 T HA 0.416 4.767 4.350 0.000 0.000 0.256 69 T C -0.063 174.441 174.700 -0.326 0.000 0.983 69 T CA 1.010 63.023 62.100 -0.145 0.000 0.924 69 T CB 0.782 69.613 68.868 -0.062 0.000 1.136 69 T HN 0.438 nan 8.240 nan 0.000 0.506 70 D N 1.317 121.312 120.400 -0.675 0.000 2.344 70 D HA 0.593 5.233 4.640 0.000 0.000 0.239 70 D C -1.207 174.571 176.300 -0.870 0.000 1.064 70 D CA -0.355 53.344 54.000 -0.501 0.000 0.829 70 D CB 1.229 41.872 40.800 -0.262 0.000 1.129 70 D HN 0.249 nan 8.370 nan 0.000 0.506 71 F N 0.076 120.101 119.950 0.126 0.000 2.577 71 F HA 0.560 5.087 4.527 0.000 0.000 0.318 71 F C 0.559 176.547 175.800 0.314 0.000 1.065 71 F CA -0.718 57.418 58.000 0.226 0.000 0.929 71 F CB 2.286 41.429 39.000 0.238 0.000 1.237 71 F HN -0.109 nan 8.300 nan 0.000 0.468 72 T N 2.623 117.445 114.554 0.446 0.000 2.916 72 T HA 0.535 4.886 4.350 0.000 0.000 0.298 72 T C -1.681 172.923 174.700 -0.160 0.000 1.031 72 T CA -0.469 61.723 62.100 0.154 0.000 0.993 72 T CB 1.801 70.693 68.868 0.040 0.000 1.045 72 T HN 0.509 nan 8.240 nan 0.000 0.454 73 L N 2.760 123.600 121.223 -0.639 0.000 2.313 73 L HA 0.780 5.120 4.340 0.000 0.000 0.283 73 L C -0.587 176.019 176.870 -0.440 0.000 1.013 73 L CA 0.124 54.424 54.840 -0.900 0.000 0.816 73 L CB 1.513 42.610 42.059 -1.604 0.000 1.236 73 L HN 0.577 nan 8.230 nan 0.000 0.419 74 S N 5.864 121.391 115.700 -0.289 0.000 2.482 74 S HA 0.675 5.146 4.470 0.000 0.000 0.303 74 S C -0.565 173.923 174.600 -0.187 0.000 1.091 74 S CA -0.441 57.640 58.200 -0.198 0.000 1.057 74 S CB 1.271 64.391 63.200 -0.134 0.000 1.031 74 S HN 0.502 nan 8.310 nan 0.000 0.485 75 I N 3.170 123.610 120.570 -0.217 0.000 2.420 75 I HA 0.304 4.474 4.170 0.000 0.000 0.282 75 I C -0.057 175.919 176.117 -0.236 0.000 1.019 75 I CA -0.498 60.620 61.300 -0.304 0.000 1.130 75 I CB 1.107 38.902 38.000 -0.342 0.000 1.262 75 I HN 0.533 nan 8.210 nan 0.000 0.454 76 N N 5.324 123.895 118.700 -0.216 0.000 2.482 76 N HA 0.084 4.824 4.740 0.000 0.000 0.242 76 N C -0.723 174.694 175.510 -0.156 0.000 1.100 76 N CA 0.537 53.497 53.050 -0.151 0.000 0.946 76 N CB 0.658 39.078 38.487 -0.111 0.000 1.227 76 N HN 0.693 nan 8.380 nan 0.000 0.508 77 S N 1.269 116.887 115.700 -0.137 0.000 3.741 77 S HA -0.123 4.347 4.470 0.000 0.000 0.746 77 S C -0.364 174.147 174.600 -0.148 0.000 0.477 77 S CA -0.417 57.712 58.200 -0.119 0.000 1.449 77 S CB -0.839 62.298 63.200 -0.104 0.000 0.863 77 S HN 0.393 nan 8.310 nan 0.000 1.075 78 V N 4.381 124.220 119.914 -0.125 0.000 2.529 78 V HA 0.142 4.262 4.120 0.000 0.000 0.292 78 V C 1.103 177.155 176.094 -0.070 0.000 1.028 78 V CA 0.512 62.747 62.300 -0.109 0.000 1.074 78 V CB 0.883 32.665 31.823 -0.069 0.000 0.958 78 V HN 0.685 nan 8.190 nan 0.000 0.481 79 E N 2.255 122.421 120.200 -0.056 0.000 2.302 79 E HA 0.256 4.606 4.350 0.000 0.000 0.255 79 E C 1.065 177.680 176.600 0.024 0.000 1.099 79 E CA 0.240 56.627 56.400 -0.021 0.000 0.929 79 E CB 1.391 31.082 29.700 -0.015 0.000 1.203 79 E HN 0.837 nan 8.360 nan 0.000 0.459 80 T N -1.850 112.719 114.554 0.026 0.000 2.857 80 T HA -0.133 4.218 4.350 0.000 0.000 0.266 80 T C 1.344 176.109 174.700 0.107 0.000 1.048 80 T CA 0.955 63.078 62.100 0.039 0.000 1.139 80 T CB -0.135 68.731 68.868 -0.004 0.000 0.874 80 T HN 0.574 nan 8.240 nan 0.000 0.455 81 E N 1.594 121.863 120.200 0.116 0.000 2.515 81 E HA -0.123 4.227 4.350 0.000 0.000 0.201 81 E C 0.345 177.079 176.600 0.224 0.000 1.071 81 E CA 0.701 57.199 56.400 0.162 0.000 0.880 81 E CB -0.387 29.387 29.700 0.125 0.000 0.828 81 E HN 0.423 nan 8.360 nan 0.000 0.540 82 D N 0.964 121.513 120.400 0.248 0.000 2.319 82 D HA 0.022 4.662 4.640 0.000 0.000 0.230 82 D C -0.070 176.473 176.300 0.405 0.000 1.094 82 D CA -0.046 54.168 54.000 0.356 0.000 0.856 82 D CB -0.481 40.487 40.800 0.281 0.000 0.915 82 D HN 0.194 nan 8.370 nan 0.000 0.517 83 F N 1.614 121.665 119.950 0.169 0.000 2.529 83 F HA 0.426 4.953 4.527 0.000 0.000 0.365 83 F C 0.846 176.709 175.800 0.104 0.000 1.102 83 F CA 0.261 58.342 58.000 0.135 0.000 1.271 83 F CB 0.505 39.545 39.000 0.067 0.000 1.120 83 F HN 0.077 nan 8.300 nan 0.000 0.579 84 G N 4.815 113.426 108.800 -0.315 0.000 2.368 84 G HA2 0.292 4.252 3.960 0.000 0.000 0.269 84 G HA3 0.292 4.252 3.960 0.000 0.000 0.269 84 G C -1.880 172.810 174.900 -0.349 0.000 1.291 84 G CA -0.933 43.814 45.100 -0.589 0.000 0.903 84 G HN 0.756 nan 8.290 nan 0.000 0.483 85 M N 0.303 119.625 119.600 -0.464 0.000 2.300 85 M HA 0.770 5.250 4.480 0.000 0.000 0.348 85 M C -1.630 174.235 176.300 -0.724 0.000 1.151 85 M CA -0.650 54.367 55.300 -0.471 0.000 1.046 85 M CB 1.096 33.478 32.600 -0.363 0.000 1.647 85 M HN 0.406 nan 8.290 nan 0.000 0.451 86 Y N 4.517 124.629 120.300 -0.314 0.000 2.345 86 Y HA 0.552 5.102 4.550 0.000 0.000 0.331 86 Y C -1.191 174.621 175.900 -0.146 0.000 0.959 86 Y CA -0.404 57.644 58.100 -0.087 0.000 1.204 86 Y CB 0.822 39.322 38.460 0.068 0.000 1.135 86 Y HN 0.484 nan 8.280 nan 0.000 0.477 87 F N 2.656 122.835 119.950 0.381 0.000 2.480 87 F HA 0.600 5.127 4.527 0.000 0.000 0.329 87 F C 0.284 176.268 175.800 0.307 0.000 1.091 87 F CA -1.467 56.731 58.000 0.329 0.000 0.972 87 F CB 1.104 40.262 39.000 0.264 0.000 1.150 87 F HN 0.529 nan 8.300 nan 0.000 0.467 88 c N 2.300 121.023 118.600 0.206 0.000 2.399 88 c HA 0.867 5.437 4.570 0.000 0.000 0.348 88 c C -0.689 173.329 174.090 -0.120 0.000 1.183 88 c CA -0.594 55.523 56.329 -0.354 0.000 2.023 88 c CB 1.509 43.417 42.510 -1.003 0.000 2.361 88 c HN 0.856 nan 8.230 nan 0.000 0.521 89 Q N 1.333 120.949 119.800 -0.306 0.000 2.340 89 Q HA 0.470 4.810 4.340 0.000 0.000 0.276 89 Q C -1.734 174.011 176.000 -0.424 0.000 1.048 89 Q CA -0.053 55.483 55.803 -0.444 0.000 0.832 89 Q CB 2.368 30.733 28.738 -0.622 0.000 1.373 89 Q HN 0.978 nan 8.270 nan 0.000 0.409 90 Q N 0.642 120.192 119.800 -0.416 0.000 2.293 90 Q HA 0.508 4.849 4.340 0.000 0.000 0.261 90 Q C -0.586 175.212 176.000 -0.338 0.000 0.960 90 Q CA -0.416 55.171 55.803 -0.361 0.000 0.882 90 Q CB 1.846 30.412 28.738 -0.286 0.000 1.275 90 Q HN 0.512 nan 8.270 nan 0.000 0.445 91 S N 1.196 116.735 115.700 -0.269 0.000 2.562 91 S HA 0.194 4.664 4.470 0.000 0.000 0.246 91 S C 0.251 174.675 174.600 -0.292 0.000 1.056 91 S CA -0.394 57.632 58.200 -0.291 0.000 1.042 91 S CB -0.181 62.913 63.200 -0.176 0.000 0.822 91 S HN 0.651 nan 8.310 nan 0.000 0.465 92 N N 2.430 120.977 118.700 -0.256 0.000 2.250 92 N HA 0.067 4.808 4.740 0.000 0.000 0.181 92 N C 0.247 175.624 175.510 -0.223 0.000 1.017 92 N CA 1.055 54.001 53.050 -0.174 0.000 0.866 92 N CB 0.284 38.717 38.487 -0.090 0.000 0.985 92 N HN 0.631 nan 8.380 nan 0.000 0.429 93 S N -2.409 113.104 115.700 -0.311 0.000 2.656 93 S HA 0.417 4.887 4.470 0.000 0.000 0.273 93 S C -1.420 173.021 174.600 -0.265 0.000 1.168 93 S CA -1.055 57.056 58.200 -0.148 0.000 0.817 93 S CB 1.025 64.243 63.200 0.030 0.000 1.146 93 S HN 0.106 nan 8.310 nan 0.000 0.475 94 W N 2.160 123.450 121.300 -0.016 0.000 2.438 94 W HA 0.469 5.129 4.660 0.000 0.000 0.324 94 W C -2.247 174.262 176.519 -0.015 0.000 1.119 94 W CA -1.266 56.068 57.345 -0.019 0.000 1.221 94 W CB 0.968 30.419 29.460 -0.014 0.000 1.253 94 W HN 0.562 nan 8.180 nan 0.000 0.555 95 P HA 0.330 nan 4.420 nan 0.000 0.279 95 P C -0.498 176.747 177.300 -0.092 0.000 1.252 95 P CA -0.473 62.679 63.100 0.087 0.000 0.811 95 P CB 1.057 32.804 31.700 0.079 0.000 1.035 96 R N 0.341 120.732 120.500 -0.181 0.000 2.643 96 R HA 0.494 4.834 4.340 0.000 0.000 0.270 96 R C 0.490 176.684 176.300 -0.176 0.000 1.061 96 R CA 0.518 56.454 56.100 -0.273 0.000 1.107 96 R CB -0.165 29.940 30.300 -0.325 0.000 0.999 96 R HN 0.712 nan 8.270 nan 0.000 0.460 97 T N -0.892 113.490 114.554 -0.286 0.000 2.923 97 T HA 0.630 4.981 4.350 0.000 0.000 0.311 97 T C -0.858 173.651 174.700 -0.318 0.000 1.183 97 T CA -0.851 61.158 62.100 -0.151 0.000 1.020 97 T CB 0.803 69.629 68.868 -0.070 0.000 1.165 97 T HN 0.190 nan 8.240 nan 0.000 0.482 98 F N 0.656 120.528 119.950 -0.129 0.000 2.483 98 F HA 0.768 5.295 4.527 0.000 0.000 0.329 98 F C 1.269 177.050 175.800 -0.032 0.000 1.064 98 F CA -0.553 57.377 58.000 -0.116 0.000 0.986 98 F CB 1.399 40.256 39.000 -0.238 0.000 1.218 98 F HN 1.016 nan 8.300 nan 0.000 0.484 99 G N -0.164 108.786 108.800 0.251 0.000 2.562 99 G HA2 0.397 4.358 3.960 0.000 0.000 0.275 99 G HA3 0.397 4.358 3.960 0.000 0.000 0.275 99 G C 0.955 176.069 174.900 0.356 0.000 1.196 99 G CA -0.261 44.980 45.100 0.234 0.000 0.908 99 G HN 0.905 nan 8.290 nan 0.000 0.524 100 G N -0.745 108.210 108.800 0.258 0.000 2.442 100 G HA2 0.385 4.345 3.960 0.000 0.000 0.219 100 G HA3 0.385 4.345 3.960 0.000 0.000 0.219 100 G C 1.042 176.130 174.900 0.313 0.000 1.141 100 G CA 1.180 46.425 45.100 0.242 0.000 0.763 100 G HN 2.100 nan 8.290 nan 0.000 0.554 101 G N -2.852 106.069 108.800 0.201 0.000 2.617 101 G HA2 0.274 4.234 3.960 0.000 0.000 0.686 101 G HA3 0.274 4.234 3.960 0.000 0.000 0.686 101 G C -0.701 174.168 174.900 -0.052 0.000 1.214 101 G CA -0.278 44.709 45.100 -0.189 0.000 0.796 101 G HN 0.647 nan 8.290 nan 0.000 0.654 102 T N 1.601 116.115 114.554 -0.066 0.000 2.847 102 T HA 0.525 4.875 4.350 0.000 0.000 0.291 102 T C 0.131 174.865 174.700 0.056 0.000 0.998 102 T CA -0.558 61.574 62.100 0.053 0.000 0.967 102 T CB 1.499 70.443 68.868 0.126 0.000 0.954 102 T HN 0.699 nan 8.240 nan 0.000 0.441 103 K N 3.903 124.338 120.400 0.057 0.000 2.201 103 K HA 0.537 4.858 4.320 0.000 0.000 0.278 103 K C -0.897 175.807 176.600 0.174 0.000 1.027 103 K CA -0.678 55.661 56.287 0.086 0.000 0.909 103 K CB 0.786 33.332 32.500 0.077 0.000 1.062 103 K HN 0.490 nan 8.250 nan 0.000 0.465 104 L N 4.793 126.171 121.223 0.258 0.000 2.280 104 L HA 0.331 4.671 4.340 0.000 0.000 0.287 104 L C -0.989 176.122 176.870 0.402 0.000 1.023 104 L CA -0.375 54.642 54.840 0.295 0.000 0.819 104 L CB 1.044 43.304 42.059 0.336 0.000 1.212 104 L HN 0.781 nan 8.230 nan 0.000 0.420 105 E N 4.470 124.855 120.200 0.308 0.000 2.256 105 E HA 0.461 4.811 4.350 0.000 0.000 0.267 105 E C -1.086 175.606 176.600 0.153 0.000 0.892 105 E CA -0.890 55.683 56.400 0.287 0.000 0.775 105 E CB 2.016 31.885 29.700 0.281 0.000 1.207 105 E HN 0.338 nan 8.360 nan 0.000 0.420 106 I N 2.502 123.092 120.570 0.032 0.000 2.505 106 I HA 0.085 4.255 4.170 0.000 0.000 0.287 106 I C 0.403 176.452 176.117 -0.113 0.000 1.104 106 I CA 0.280 61.548 61.300 -0.054 0.000 1.387 106 I CB 0.305 38.218 38.000 -0.145 0.000 1.404 106 I HN 0.508 nan 8.210 nan 0.000 0.528 107 K N 7.248 127.600 120.400 -0.079 0.000 2.276 107 K HA 0.431 4.752 4.320 0.000 0.000 0.283 107 K C -0.070 176.350 176.600 -0.300 0.000 1.044 107 K CA -0.413 55.797 56.287 -0.128 0.000 0.944 107 K CB 0.712 33.236 32.500 0.041 0.000 1.012 107 K HN 0.566 nan 8.250 nan 0.000 0.472 108 R N 1.147 121.306 120.500 -0.567 0.000 2.922 108 R HA 0.516 4.856 4.340 0.000 0.000 0.256 108 R C -1.269 174.899 176.300 -0.220 0.000 1.138 108 R CA -0.970 54.851 56.100 -0.465 0.000 0.995 108 R CB 1.801 31.646 30.300 -0.759 0.000 1.226 108 R HN 0.674 nan 8.270 nan 0.000 0.481 109 A N 1.411 124.162 122.820 -0.114 0.000 2.320 109 A HA 0.237 4.557 4.320 0.000 0.000 0.287 109 A C -0.827 176.830 177.584 0.122 0.000 1.181 109 A CA -0.407 51.642 52.037 0.020 0.000 0.831 109 A CB 0.216 19.222 19.000 0.011 0.000 1.102 109 A HN 0.625 nan 8.150 nan 0.000 0.513 110 D N 0.793 121.322 120.400 0.214 0.000 3.041 110 D HA 0.212 4.852 4.640 0.000 0.000 0.207 110 D C 0.263 176.703 176.300 0.234 0.000 1.077 110 D CA 2.228 56.389 54.000 0.269 0.000 0.782 110 D CB 0.232 41.132 40.800 0.166 0.000 1.169 110 D HN 0.844 nan 8.370 nan 0.000 0.517 111 A N 1.100 124.114 122.820 0.323 0.000 2.427 111 A HA 0.708 5.028 4.320 0.000 0.000 0.298 111 A C -0.543 177.235 177.584 0.324 0.000 1.036 111 A CA -0.418 51.773 52.037 0.256 0.000 0.701 111 A CB 1.663 20.786 19.000 0.205 0.000 1.250 111 A HN 0.586 nan 8.150 nan 0.000 0.412 112 A N 3.582 126.545 122.820 0.237 0.000 2.354 112 A HA 0.763 5.083 4.320 0.000 0.000 0.269 112 A C -2.317 175.346 177.584 0.131 0.000 1.109 112 A CA -1.456 50.709 52.037 0.212 0.000 0.800 112 A CB -0.285 18.799 19.000 0.139 0.000 1.045 112 A HN 0.589 nan 8.150 nan 0.000 0.489 113 P HA 0.150 nan 4.420 nan 0.000 0.271 113 P C -0.335 176.972 177.300 0.012 0.000 1.218 113 P CA 0.131 63.221 63.100 -0.018 0.000 0.780 113 P CB 0.477 31.955 31.700 -0.369 0.000 0.901 114 T N 2.175 116.763 114.554 0.057 0.000 2.762 114 T HA 0.282 4.632 4.350 0.000 0.000 0.303 114 T C 0.021 174.746 174.700 0.042 0.000 0.977 114 T CA -0.280 61.847 62.100 0.046 0.000 0.961 114 T CB -0.144 68.764 68.868 0.065 0.000 0.944 114 T HN 0.059 nan 8.240 nan 0.000 0.481 115 V N 4.173 124.087 119.914 -0.000 0.000 2.465 115 V HA 0.541 4.661 4.120 0.000 0.000 0.279 115 V C 0.200 176.292 176.094 -0.003 0.000 1.045 115 V CA -0.624 61.667 62.300 -0.016 0.000 0.938 115 V CB 1.419 33.190 31.823 -0.088 0.000 0.986 115 V HN 0.887 nan 8.190 nan 0.000 0.467 116 S N 5.192 120.914 115.700 0.037 0.000 2.536 116 S HA 0.715 5.185 4.470 0.000 0.000 0.287 116 S C -0.618 173.897 174.600 -0.141 0.000 1.101 116 S CA -0.497 57.669 58.200 -0.058 0.000 0.950 116 S CB 2.164 65.420 63.200 0.093 0.000 1.056 116 S HN 0.649 nan 8.310 nan 0.000 0.481 117 I N 2.292 122.694 120.570 -0.281 0.000 2.530 117 I HA 0.632 4.803 4.170 0.000 0.000 0.297 117 I C -1.853 174.065 176.117 -0.332 0.000 1.011 117 I CA -1.133 60.104 61.300 -0.105 0.000 1.107 117 I CB 1.090 39.151 38.000 0.102 0.000 1.285 117 I HN 0.584 nan 8.210 nan 0.000 0.436 118 F N 7.213 127.176 119.950 0.022 0.000 2.536 118 F HA 0.503 5.030 4.527 0.000 0.000 0.322 118 F C -2.219 173.458 175.800 -0.205 0.000 1.144 118 F CA -2.085 55.843 58.000 -0.120 0.000 0.924 118 F CB 1.376 40.293 39.000 -0.139 0.000 1.181 118 F HN 0.229 nan 8.300 nan 0.000 0.438 119 P HA 0.228 nan 4.420 nan 0.000 0.274 119 P C -2.621 174.520 177.300 -0.265 0.000 1.246 119 P CA -1.556 61.181 63.100 -0.606 0.000 0.795 119 P CB -0.054 30.960 31.700 -1.142 0.000 1.006 120 P HA -0.004 nan 4.420 nan 0.000 0.264 120 P C 0.201 177.387 177.300 -0.189 0.000 1.183 120 P CA 0.406 63.326 63.100 -0.301 0.000 0.763 120 P CB -0.010 31.370 31.700 -0.534 0.000 0.807 121 S N 0.953 116.570 115.700 -0.138 0.000 2.593 121 S HA 0.119 4.589 4.470 0.000 0.000 0.269 121 S C 1.503 176.056 174.600 -0.077 0.000 1.334 121 S CA 0.130 58.277 58.200 -0.089 0.000 1.015 121 S CB 0.557 63.713 63.200 -0.072 0.000 0.912 121 S HN 0.507 nan 8.310 nan 0.000 0.541 122 S N 0.986 116.658 115.700 -0.047 0.000 2.368 122 S HA -0.181 4.289 4.470 0.000 0.000 0.224 122 S C 1.442 176.023 174.600 -0.033 0.000 1.029 122 S CA 1.057 59.240 58.200 -0.029 0.000 0.988 122 S CB -0.998 62.195 63.200 -0.012 0.000 0.838 122 S HN 0.834 nan 8.310 nan 0.000 0.462 123 E N 1.402 121.582 120.200 -0.034 0.000 2.130 123 E HA -0.297 4.053 4.350 0.000 0.000 0.196 123 E C 2.341 178.917 176.600 -0.041 0.000 0.998 123 E CA 1.556 57.936 56.400 -0.032 0.000 0.806 123 E CB -0.314 29.367 29.700 -0.032 0.000 0.738 123 E HN 0.850 nan 8.360 nan 0.000 0.459 124 Q N 0.681 120.446 119.800 -0.058 0.000 2.123 124 Q HA -0.160 4.181 4.340 0.000 0.000 0.199 124 Q C 2.171 178.131 176.000 -0.067 0.000 0.966 124 Q CA 0.731 56.492 55.803 -0.070 0.000 0.845 124 Q CB 0.028 28.708 28.738 -0.095 0.000 0.907 124 Q HN 0.179 nan 8.270 nan 0.000 0.439 125 L N 0.824 122.005 121.223 -0.069 0.000 2.201 125 L HA -0.094 4.246 4.340 0.000 0.000 0.212 125 L C 2.168 179.024 176.870 -0.023 0.000 1.105 125 L CA 1.792 56.599 54.840 -0.055 0.000 0.775 125 L CB -0.778 41.252 42.059 -0.048 0.000 0.913 125 L HN 0.253 nan 8.230 nan 0.000 0.440 126 T N -1.356 113.186 114.554 -0.021 0.000 2.788 126 T HA -0.161 4.189 4.350 0.000 0.000 0.268 126 T C 1.978 176.670 174.700 -0.014 0.000 1.044 126 T CA 1.476 63.569 62.100 -0.012 0.000 1.139 126 T CB -0.232 68.628 68.868 -0.012 0.000 0.867 126 T HN 0.599 nan 8.240 nan 0.000 0.454 127 S N 0.566 116.252 115.700 -0.023 0.000 2.507 127 S HA 0.172 4.642 4.470 0.000 0.000 0.235 127 S C 1.743 176.331 174.600 -0.020 0.000 0.988 127 S CA 0.950 59.137 58.200 -0.022 0.000 0.944 127 S CB -0.638 62.544 63.200 -0.030 0.000 0.762 127 S HN 0.781 nan 8.310 nan 0.000 0.526 128 G N -0.221 108.568 108.800 -0.019 0.000 2.160 128 G HA2 0.013 3.973 3.960 0.000 0.000 0.244 128 G HA3 0.013 3.973 3.960 0.000 0.000 0.244 128 G C 0.227 175.113 174.900 -0.023 0.000 1.022 128 G CA -0.065 45.028 45.100 -0.012 0.000 0.741 128 G HN 1.242 nan 8.290 nan 0.000 0.508 129 G N -1.402 107.369 108.800 -0.048 0.000 2.533 129 G HA2 0.954 4.914 3.960 0.000 0.000 0.304 129 G HA3 0.954 4.914 3.960 0.000 0.000 0.304 129 G C -0.543 174.281 174.900 -0.126 0.000 1.263 129 G CA -0.112 44.947 45.100 -0.069 0.000 0.964 129 G HN 1.698 nan 8.290 nan 0.000 0.479 130 A N 0.537 123.254 122.820 -0.171 0.000 2.446 130 A HA 0.725 5.045 4.320 0.000 0.000 0.282 130 A C -0.364 177.041 177.584 -0.298 0.000 1.102 130 A CA -0.462 51.382 52.037 -0.322 0.000 0.737 130 A CB 1.460 20.111 19.000 -0.581 0.000 1.212 130 A HN 0.707 nan 8.150 nan 0.000 0.434 131 S N 1.310 116.848 115.700 -0.270 0.000 2.422 131 S HA 0.491 4.961 4.470 0.000 0.000 0.308 131 S C -0.075 174.379 174.600 -0.243 0.000 1.097 131 S CA -0.412 57.649 58.200 -0.232 0.000 1.099 131 S CB 1.021 64.123 63.200 -0.164 0.000 0.976 131 S HN 0.672 nan 8.310 nan 0.000 0.471 132 V N 4.559 124.309 119.914 -0.273 0.000 2.364 132 V HA 0.391 4.511 4.120 0.000 0.000 0.272 132 V C -0.009 176.063 176.094 -0.037 0.000 1.036 132 V CA -0.706 61.501 62.300 -0.155 0.000 0.880 132 V CB 0.840 32.546 31.823 -0.196 0.000 0.991 132 V HN 0.591 nan 8.190 nan 0.000 0.460 133 V N 4.111 124.077 119.914 0.088 0.000 2.427 133 V HA 0.421 4.541 4.120 0.000 0.000 0.286 133 V C -0.012 176.169 176.094 0.144 0.000 1.034 133 V CA -0.401 61.918 62.300 0.031 0.000 0.893 133 V CB 1.679 33.352 31.823 -0.250 0.000 0.982 133 V HN 1.012 nan 8.190 nan 0.000 0.452 134 c N 6.544 125.202 118.600 0.096 0.000 2.364 134 c HA 0.713 5.283 4.570 0.000 0.000 0.324 134 c C -0.769 173.282 174.090 -0.064 0.000 1.234 134 c CA -0.670 55.654 56.329 -0.009 0.000 1.417 134 c CB -0.156 42.292 42.510 -0.102 0.000 2.101 134 c HN 0.675 nan 8.230 nan 0.000 0.466 135 F N 5.850 125.891 119.950 0.151 0.000 2.408 135 F HA 0.632 5.160 4.527 0.000 0.000 0.344 135 F C 0.032 175.841 175.800 0.015 0.000 1.112 135 F CA -0.980 57.072 58.000 0.086 0.000 1.096 135 F CB 1.265 40.354 39.000 0.148 0.000 1.129 135 F HN 0.301 nan 8.300 nan 0.000 0.486 136 L N 4.852 126.183 121.223 0.179 0.000 2.356 136 L HA 0.394 4.734 4.340 0.000 0.000 0.264 136 L C -0.397 176.590 176.870 0.196 0.000 1.029 136 L CA -0.282 54.577 54.840 0.031 0.000 0.897 136 L CB 0.194 42.123 42.059 -0.217 0.000 1.256 136 L HN 0.410 nan 8.230 nan 0.000 0.444 137 N N 1.611 120.429 118.700 0.196 0.000 2.492 137 N HA 0.287 5.027 4.740 0.000 0.000 0.289 137 N C -0.194 175.484 175.510 0.281 0.000 1.133 137 N CA -0.745 52.431 53.050 0.209 0.000 0.961 137 N CB 0.708 39.251 38.487 0.093 0.000 1.186 137 N HN 0.360 nan 8.380 nan 0.000 0.493 138 N N -0.105 118.719 118.700 0.206 0.000 2.629 138 N HA -0.225 4.515 4.740 0.000 0.000 0.278 138 N C -1.382 174.263 175.510 0.224 0.000 1.102 138 N CA 0.678 53.804 53.050 0.127 0.000 0.759 138 N CB -1.406 37.128 38.487 0.079 0.000 0.911 138 N HN 0.468 nan 8.380 nan 0.000 0.553 139 F N -1.253 118.756 119.950 0.097 0.000 2.577 139 F HA 0.830 5.357 4.527 0.000 0.000 0.318 139 F C -0.749 175.222 175.800 0.285 0.000 1.065 139 F CA -1.470 56.581 58.000 0.086 0.000 0.929 139 F CB 1.508 40.408 39.000 -0.167 0.000 1.237 139 F HN 0.052 nan 8.300 nan 0.000 0.468 140 Y N 2.907 123.399 120.300 0.321 0.000 2.442 140 Y HA 0.546 5.096 4.550 0.000 0.000 0.330 140 Y C -2.847 173.338 175.900 0.475 0.000 1.100 140 Y CA -2.324 55.964 58.100 0.312 0.000 1.034 140 Y CB 2.500 41.060 38.460 0.167 0.000 1.285 140 Y HN 0.504 nan 8.280 nan 0.000 0.440 141 P HA 0.085 nan 4.420 nan 0.000 0.282 141 P C 0.018 177.206 177.300 -0.187 0.000 1.286 141 P CA -0.002 62.689 63.100 -0.680 0.000 0.777 141 P CB 1.001 32.466 31.700 -0.392 0.000 1.184 142 K N -0.788 119.338 120.400 -0.456 0.000 2.288 142 K HA -0.050 4.271 4.320 0.000 0.000 0.201 142 K C -0.234 176.383 176.600 0.028 0.000 1.048 142 K CA 0.585 56.569 56.287 -0.504 0.000 0.956 142 K CB -0.396 31.564 32.500 -0.900 0.000 0.746 142 K HN 0.419 nan 8.250 nan 0.000 0.461 143 D N 0.667 121.107 120.400 0.068 0.000 2.458 143 D HA 0.163 4.803 4.640 0.000 0.000 0.243 143 D C -0.567 175.910 176.300 0.295 0.000 1.146 143 D CA 0.793 54.873 54.000 0.133 0.000 0.877 143 D CB 0.741 41.577 40.800 0.060 0.000 1.176 143 D HN 0.117 nan 8.370 nan 0.000 0.461 144 I N 1.860 122.553 120.570 0.204 0.000 2.739 144 I HA 0.104 4.274 4.170 0.000 0.000 0.288 144 I C -1.696 174.471 176.117 0.083 0.000 1.582 144 I CA -0.522 60.849 61.300 0.118 0.000 1.035 144 I CB 1.396 39.313 38.000 -0.138 0.000 1.432 144 I HN 0.260 nan 8.210 nan 0.000 0.444 145 N N 6.431 125.150 118.700 0.032 0.000 2.469 145 N HA 0.530 5.270 4.740 0.000 0.000 0.253 145 N C -1.389 174.100 175.510 -0.034 0.000 0.970 145 N CA -0.442 52.622 53.050 0.023 0.000 0.940 145 N CB 1.542 40.042 38.487 0.022 0.000 1.128 145 N HN 0.248 nan 8.380 nan 0.000 0.503 146 V N 3.244 123.138 119.914 -0.033 0.000 2.539 146 V HA 0.389 4.509 4.120 0.000 0.000 0.292 146 V C 0.086 176.140 176.094 -0.066 0.000 1.045 146 V CA -0.396 61.841 62.300 -0.105 0.000 0.945 146 V CB 1.444 33.189 31.823 -0.129 0.000 0.993 146 V HN 0.633 nan 8.190 nan 0.000 0.464 147 K N 3.243 123.553 120.400 -0.149 0.000 2.501 147 K HA 0.417 4.738 4.320 0.000 0.000 0.252 147 K C -2.091 174.426 176.600 -0.138 0.000 0.934 147 K CA -0.629 55.624 56.287 -0.057 0.000 0.797 147 K CB 1.726 34.201 32.500 -0.041 0.000 1.270 147 K HN 0.574 nan 8.250 nan 0.000 0.431 148 W N 3.149 124.440 121.300 -0.016 0.000 2.496 148 W HA 0.472 5.132 4.660 0.000 0.000 0.327 148 W C -0.263 176.233 176.519 -0.039 0.000 1.086 148 W CA -0.443 56.893 57.345 -0.015 0.000 1.222 148 W CB 1.624 31.090 29.460 0.009 0.000 1.304 148 W HN 0.264 nan 8.180 nan 0.000 0.547 149 K N 3.670 124.184 120.400 0.191 0.000 2.422 149 K HA 0.623 4.943 4.320 0.000 0.000 0.251 149 K C -1.204 175.377 176.600 -0.032 0.000 0.933 149 K CA -0.964 55.347 56.287 0.041 0.000 0.798 149 K CB 2.436 34.916 32.500 -0.034 0.000 1.238 149 K HN 0.356 nan 8.250 nan 0.000 0.428 150 I N 2.105 122.580 120.570 -0.158 0.000 2.436 150 I HA 0.112 4.282 4.170 0.000 0.000 0.289 150 I C -0.650 175.231 176.117 -0.393 0.000 1.010 150 I CA -0.611 60.445 61.300 -0.407 0.000 1.098 150 I CB 1.739 39.434 38.000 -0.507 0.000 1.266 150 I HN 0.614 nan 8.210 nan 0.000 0.434 151 D N 5.535 125.703 120.400 -0.387 0.000 2.704 151 D HA -0.202 4.438 4.640 0.000 0.000 0.232 151 D C 1.284 177.488 176.300 -0.160 0.000 1.183 151 D CA 1.664 55.530 54.000 -0.224 0.000 0.647 151 D CB -0.850 39.868 40.800 -0.137 0.000 1.013 151 D HN 1.138 nan 8.370 nan 0.000 0.415 152 G N -0.856 107.855 108.800 -0.148 0.000 2.270 152 G HA2 -0.362 3.598 3.960 0.000 0.000 0.268 152 G HA3 -0.362 3.598 3.960 0.000 0.000 0.268 152 G C 0.426 175.274 174.900 -0.086 0.000 0.982 152 G CA 0.915 45.954 45.100 -0.101 0.000 0.628 152 G HN 0.979 nan 8.290 nan 0.000 0.544 153 S N 0.153 115.788 115.700 -0.108 0.000 2.525 153 S HA 0.611 5.081 4.470 0.000 0.000 0.278 153 S C 0.026 174.586 174.600 -0.067 0.000 1.234 153 S CA -0.330 57.822 58.200 -0.080 0.000 1.058 153 S CB 2.633 65.783 63.200 -0.084 0.000 0.983 153 S HN 0.570 nan 8.310 nan 0.000 0.495 154 E N 0.866 121.048 120.200 -0.031 0.000 2.409 154 E HA 0.263 4.613 4.350 0.000 0.000 0.257 154 E C -0.178 176.429 176.600 0.012 0.000 1.150 154 E CA -0.370 56.034 56.400 0.006 0.000 0.942 154 E CB 0.516 30.226 29.700 0.016 0.000 0.979 154 E HN 0.556 nan 8.360 nan 0.000 0.447 155 R N 1.168 121.702 120.500 0.056 0.000 2.533 155 R HA 0.155 4.495 4.340 0.000 0.000 0.288 155 R C -0.621 175.723 176.300 0.073 0.000 1.039 155 R CA -0.094 56.033 56.100 0.046 0.000 0.909 155 R CB 1.211 31.538 30.300 0.045 0.000 1.195 155 R HN 0.577 nan 8.270 nan 0.000 0.438 156 Q N 1.314 121.142 119.800 0.048 0.000 2.471 156 Q HA 0.267 4.607 4.340 0.000 0.000 0.241 156 Q C -0.291 175.730 176.000 0.035 0.000 0.886 156 Q CA 0.286 56.123 55.803 0.056 0.000 0.953 156 Q CB 0.470 29.238 28.738 0.050 0.000 1.108 156 Q HN 0.715 nan 8.270 nan 0.000 0.575 157 N N 0.202 118.912 118.700 0.017 0.000 2.513 157 N HA 0.197 4.937 4.740 0.000 0.000 0.268 157 N C 0.480 175.976 175.510 -0.025 0.000 1.180 157 N CA 0.831 53.883 53.050 0.003 0.000 0.948 157 N CB 1.070 39.560 38.487 0.005 0.000 1.083 157 N HN 0.318 nan 8.380 nan 0.000 0.455 158 G N 0.393 109.174 108.800 -0.033 0.000 2.176 158 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 158 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 158 G C -0.193 174.642 174.900 -0.109 0.000 0.986 158 G CA -0.010 45.048 45.100 -0.069 0.000 0.643 158 G HN 0.546 nan 8.290 nan 0.000 0.522 159 V N 1.156 121.024 119.914 -0.077 0.000 2.432 159 V HA 0.721 4.842 4.120 0.000 0.000 0.275 159 V C 0.211 176.313 176.094 0.013 0.000 1.043 159 V CA -0.675 61.583 62.300 -0.070 0.000 0.925 159 V CB 1.559 33.398 31.823 0.026 0.000 0.985 159 V HN 0.226 nan 8.190 nan 0.000 0.466 160 L N 5.245 126.476 121.223 0.012 0.000 2.333 160 L HA 0.512 4.852 4.340 0.000 0.000 0.280 160 L C -0.148 176.763 176.870 0.068 0.000 1.004 160 L CA 0.058 54.930 54.840 0.053 0.000 0.820 160 L CB 1.595 43.673 42.059 0.032 0.000 1.247 160 L HN 0.670 nan 8.230 nan 0.000 0.416 161 N N 1.391 120.150 118.700 0.098 0.000 2.372 161 N HA 0.603 5.343 4.740 0.000 0.000 0.285 161 N C -1.143 174.406 175.510 0.064 0.000 1.008 161 N CA -0.449 52.591 53.050 -0.017 0.000 0.880 161 N CB 1.905 40.361 38.487 -0.052 0.000 1.239 161 N HN 0.455 nan 8.380 nan 0.000 0.484 162 S N 1.794 117.465 115.700 -0.048 0.000 2.503 162 S HA 0.511 4.981 4.470 0.000 0.000 0.301 162 S C -1.527 173.105 174.600 0.053 0.000 1.087 162 S CA -0.641 57.640 58.200 0.134 0.000 1.042 162 S CB 0.835 64.097 63.200 0.103 0.000 1.043 162 S HN 0.492 nan 8.310 nan 0.000 0.489 163 W N 3.103 124.474 121.300 0.118 0.000 2.702 163 W HA 0.312 4.972 4.660 0.000 0.000 0.331 163 W C 0.325 176.913 176.519 0.116 0.000 1.049 163 W CA -0.721 56.706 57.345 0.138 0.000 1.230 163 W CB 1.896 31.437 29.460 0.135 0.000 1.408 163 W HN 0.806 nan 8.180 nan 0.000 0.492 164 T N -0.768 113.971 114.554 0.308 0.000 2.882 164 T HA 0.158 4.508 4.350 0.000 0.000 0.287 164 T C 0.178 175.034 174.700 0.259 0.000 1.014 164 T CA -0.551 61.670 62.100 0.200 0.000 1.049 164 T CB 1.488 70.409 68.868 0.089 0.000 1.001 164 T HN 0.221 nan 8.240 nan 0.000 0.525 165 D N 0.959 121.460 120.400 0.168 0.000 2.368 165 D HA 0.032 4.672 4.640 0.000 0.000 0.240 165 D C 0.515 176.797 176.300 -0.031 0.000 1.169 165 D CA 0.044 54.153 54.000 0.181 0.000 0.906 165 D CB 0.551 41.470 40.800 0.198 0.000 1.187 165 D HN 0.730 nan 8.370 nan 0.000 0.435 166 Q N 1.659 121.350 119.800 -0.182 0.000 2.262 166 Q HA -0.108 4.232 4.340 0.000 0.000 0.298 166 Q C -0.084 175.575 176.000 -0.567 0.000 1.083 166 Q CA 0.250 55.551 55.803 -0.835 0.000 0.962 166 Q CB 0.470 28.622 28.738 -0.977 0.000 1.104 166 Q HN 0.316 nan 8.270 nan 0.000 0.376 167 D N 2.694 122.810 120.400 -0.474 0.000 2.399 167 D HA -0.017 4.623 4.640 0.000 0.000 0.241 167 D C -0.028 176.130 176.300 -0.237 0.000 1.133 167 D CA 0.134 53.977 54.000 -0.261 0.000 0.890 167 D CB 1.308 41.978 40.800 -0.216 0.000 1.201 167 D HN 0.674 nan 8.370 nan 0.000 0.432 168 S N 2.545 118.175 115.700 -0.117 0.000 2.368 168 S HA -0.108 4.362 4.470 0.000 0.000 0.224 168 S C 1.634 176.187 174.600 -0.078 0.000 1.029 168 S CA 0.687 58.847 58.200 -0.067 0.000 0.988 168 S CB 0.156 63.360 63.200 0.005 0.000 0.838 168 S HN 0.465 nan 8.310 nan 0.000 0.462 169 K N 1.866 122.220 120.400 -0.077 0.000 1.975 169 K HA -0.035 4.285 4.320 0.000 0.000 0.210 169 K C 1.441 177.985 176.600 -0.094 0.000 1.041 169 K CA 1.725 57.971 56.287 -0.068 0.000 0.942 169 K CB -1.082 31.387 32.500 -0.052 0.000 0.729 169 K HN 0.546 nan 8.250 nan 0.000 0.439 170 D N -0.828 119.505 120.400 -0.111 0.000 2.340 170 D HA 0.096 4.736 4.640 0.000 0.000 0.217 170 D C -0.197 175.993 176.300 -0.183 0.000 1.081 170 D CA 0.048 53.975 54.000 -0.122 0.000 0.842 170 D CB 0.394 41.142 40.800 -0.086 0.000 0.934 170 D HN -0.050 nan 8.370 nan 0.000 0.511 171 S N -1.061 114.489 115.700 -0.250 0.000 3.358 171 S HA -0.227 4.243 4.470 0.000 0.000 0.309 171 S C 0.629 175.017 174.600 -0.354 0.000 1.247 171 S CA 1.222 59.207 58.200 -0.358 0.000 0.961 171 S CB -2.538 60.446 63.200 -0.359 0.000 1.074 171 S HN 0.832 nan 8.310 nan 0.000 0.625 172 T N -1.101 113.289 114.554 -0.274 0.000 2.918 172 T HA 0.710 5.061 4.350 0.000 0.000 0.283 172 T C -0.026 174.424 174.700 -0.418 0.000 1.001 172 T CA -0.641 61.350 62.100 -0.182 0.000 1.041 172 T CB 0.925 69.757 68.868 -0.061 0.000 1.028 172 T HN 0.160 nan 8.240 nan 0.000 0.511 173 Y N -0.063 120.023 120.300 -0.357 0.000 2.480 173 Y HA 0.623 5.173 4.550 0.000 0.000 0.323 173 Y C 0.831 176.479 175.900 -0.420 0.000 1.267 173 Y CA -0.652 57.169 58.100 -0.465 0.000 1.336 173 Y CB 1.813 39.805 38.460 -0.779 0.000 1.361 173 Y HN 0.767 nan 8.280 nan 0.000 0.518 174 S N 1.326 117.054 115.700 0.046 0.000 2.536 174 S HA 0.694 5.164 4.470 0.000 0.000 0.271 174 S C -1.104 173.618 174.600 0.203 0.000 1.134 174 S CA -1.000 57.316 58.200 0.193 0.000 0.897 174 S CB 1.455 64.703 63.200 0.079 0.000 1.094 174 S HN 0.581 nan 8.310 nan 0.000 0.473 175 M N 0.408 120.122 119.600 0.190 0.000 2.658 175 M HA 0.889 5.369 4.480 0.000 0.000 0.295 175 M C -0.789 175.506 176.300 -0.009 0.000 1.248 175 M CA -0.752 54.439 55.300 -0.182 0.000 0.843 175 M CB 2.237 34.386 32.600 -0.751 0.000 1.749 175 M HN 0.518 nan 8.290 nan 0.000 0.464 176 S N 0.302 115.970 115.700 -0.053 0.000 2.536 176 S HA 0.754 5.224 4.470 0.000 0.000 0.287 176 S C -1.121 173.473 174.600 -0.010 0.000 1.101 176 S CA -0.615 57.675 58.200 0.151 0.000 0.950 176 S CB 1.956 65.391 63.200 0.392 0.000 1.056 176 S HN 0.852 nan 8.310 nan 0.000 0.481 177 S N 1.797 117.534 115.700 0.062 0.000 2.659 177 S HA 0.667 5.137 4.470 0.000 0.000 0.312 177 S C -0.909 173.849 174.600 0.262 0.000 1.114 177 S CA -0.411 57.887 58.200 0.164 0.000 1.063 177 S CB 0.952 64.293 63.200 0.235 0.000 0.996 177 S HN 0.827 nan 8.310 nan 0.000 0.478 178 T N 5.019 119.638 114.554 0.109 0.000 2.794 178 T HA 0.492 4.843 4.350 0.000 0.000 0.280 178 T C -0.730 173.824 174.700 -0.244 0.000 0.987 178 T CA -0.424 61.649 62.100 -0.045 0.000 0.993 178 T CB 1.128 69.958 68.868 -0.064 0.000 0.939 178 T HN 0.549 nan 8.240 nan 0.000 0.449 179 L N 3.553 124.437 121.223 -0.565 0.000 2.280 179 L HA 0.542 4.882 4.340 0.000 0.000 0.287 179 L C -0.298 176.328 176.870 -0.406 0.000 1.023 179 L CA 0.042 54.462 54.840 -0.699 0.000 0.819 179 L CB 1.145 42.352 42.059 -1.420 0.000 1.212 179 L HN 0.564 nan 8.230 nan 0.000 0.420 180 T N 6.399 120.797 114.554 -0.260 0.000 2.767 180 T HA 0.686 5.037 4.350 0.000 0.000 0.284 180 T C -0.406 174.217 174.700 -0.128 0.000 0.973 180 T CA -0.186 61.809 62.100 -0.174 0.000 0.996 180 T CB 0.733 69.530 68.868 -0.118 0.000 0.927 180 T HN 0.426 nan 8.240 nan 0.000 0.456 181 L N 2.024 123.180 121.223 -0.111 0.000 2.327 181 L HA 0.591 4.931 4.340 0.000 0.000 0.258 181 L C 0.745 177.600 176.870 -0.024 0.000 1.024 181 L CA -1.315 53.505 54.840 -0.034 0.000 0.825 181 L CB 2.034 44.111 42.059 0.030 0.000 1.386 181 L HN 0.616 nan 8.230 nan 0.000 0.417 182 T N -2.929 111.634 114.554 0.016 0.000 2.926 182 T HA 0.069 4.419 4.350 0.000 0.000 0.307 182 T C 0.878 175.612 174.700 0.057 0.000 1.059 182 T CA -0.443 61.671 62.100 0.024 0.000 1.122 182 T CB 1.007 69.894 68.868 0.033 0.000 0.972 182 T HN 0.708 nan 8.240 nan 0.000 0.545 183 K N 1.118 121.544 120.400 0.044 0.000 2.160 183 K HA -0.196 4.124 4.320 0.000 0.000 0.206 183 K C 1.702 178.385 176.600 0.138 0.000 1.047 183 K CA 2.050 58.389 56.287 0.087 0.000 0.930 183 K CB -0.230 32.303 32.500 0.055 0.000 0.720 183 K HN 0.874 nan 8.250 nan 0.000 0.450 184 D N -0.747 119.707 120.400 0.091 0.000 2.249 184 D HA -0.164 4.476 4.640 0.000 0.000 0.205 184 D C 1.619 177.972 176.300 0.089 0.000 0.962 184 D CA 0.587 54.632 54.000 0.075 0.000 0.860 184 D CB -0.126 40.699 40.800 0.042 0.000 0.955 184 D HN 0.364 nan 8.370 nan 0.000 0.505 185 E N -0.279 119.992 120.200 0.119 0.000 2.072 185 E HA -0.209 4.141 4.350 0.000 0.000 0.191 185 E C 1.964 178.723 176.600 0.266 0.000 0.985 185 E CA 0.487 56.981 56.400 0.156 0.000 0.801 185 E CB -0.160 29.628 29.700 0.147 0.000 0.750 185 E HN 0.235 nan 8.360 nan 0.000 0.452 186 Y N 1.870 122.253 120.300 0.139 0.000 2.070 186 Y HA -0.196 4.354 4.550 0.000 0.000 0.280 186 Y C 1.658 177.692 175.900 0.223 0.000 1.148 186 Y CA 2.073 60.299 58.100 0.211 0.000 1.125 186 Y CB -0.148 38.356 38.460 0.073 0.000 0.975 186 Y HN 0.032 nan 8.280 nan 0.000 0.492 187 E N -0.184 120.059 120.200 0.072 0.000 2.510 187 E HA -0.160 4.190 4.350 0.000 0.000 0.202 187 E C 1.690 178.230 176.600 -0.101 0.000 1.072 187 E CA 0.303 56.673 56.400 -0.050 0.000 0.883 187 E CB -0.127 29.591 29.700 0.030 0.000 0.818 187 E HN 0.456 nan 8.360 nan 0.000 0.548 188 R N 0.252 120.657 120.500 -0.158 0.000 2.334 188 R HA 0.088 4.428 4.340 0.000 0.000 0.220 188 R C 0.102 175.937 176.300 -0.776 0.000 0.917 188 R CA 0.272 56.137 56.100 -0.392 0.000 1.073 188 R CB 0.298 30.332 30.300 -0.442 0.000 1.056 188 R HN 0.178 nan 8.270 nan 0.000 0.506 189 H N -2.096 116.926 119.070 -0.081 0.000 2.990 189 H HA 0.273 4.829 4.556 0.000 0.000 0.343 189 H C 0.018 175.230 175.328 -0.195 0.000 1.270 189 H CA -0.818 55.130 56.048 -0.167 0.000 1.118 189 H CB 1.516 31.106 29.762 -0.287 0.000 1.861 189 H HN -0.120 nan 8.280 nan 0.000 0.544 190 N N 0.060 118.706 118.700 -0.090 0.000 2.646 190 N HA -0.047 4.693 4.740 0.000 0.000 0.214 190 N C 0.490 175.902 175.510 -0.164 0.000 1.042 190 N CA 0.408 53.405 53.050 -0.088 0.000 0.925 190 N CB 0.601 39.058 38.487 -0.051 0.000 1.383 190 N HN 0.458 nan 8.380 nan 0.000 0.439 191 S N 0.633 116.152 115.700 -0.302 0.000 2.429 191 S HA 0.466 4.936 4.470 0.000 0.000 0.302 191 S C -1.164 173.067 174.600 -0.616 0.000 1.115 191 S CA -0.614 57.389 58.200 -0.327 0.000 1.095 191 S CB 0.352 63.434 63.200 -0.198 0.000 0.987 191 S HN 0.087 nan 8.310 nan 0.000 0.474 192 Y N 2.106 122.137 120.300 -0.448 0.000 2.331 192 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 192 Y C 0.730 176.445 175.900 -0.307 0.000 0.992 192 Y CA -0.488 57.375 58.100 -0.394 0.000 1.121 192 Y CB 2.331 40.359 38.460 -0.720 0.000 1.184 192 Y HN 0.654 nan 8.280 nan 0.000 0.469 193 T N 2.848 117.399 114.554 -0.005 0.000 2.886 193 T HA 0.288 4.638 4.350 0.000 0.000 0.292 193 T C -1.377 173.173 174.700 -0.250 0.000 1.012 193 T CA -0.548 61.488 62.100 -0.105 0.000 0.982 193 T CB 1.040 69.838 68.868 -0.116 0.000 1.018 193 T HN 0.735 nan 8.240 nan 0.000 0.451 194 c N 4.007 122.356 118.600 -0.418 0.000 2.281 194 c HA 0.657 5.228 4.570 0.000 0.000 0.325 194 c C -0.067 173.774 174.090 -0.414 0.000 1.282 194 c CA -0.436 55.455 56.329 -0.730 0.000 1.640 194 c CB -0.687 41.331 42.510 -0.820 0.000 2.288 194 c HN 0.995 nan 8.230 nan 0.000 0.507 195 E N 4.248 124.224 120.200 -0.374 0.000 2.185 195 E HA 0.647 4.997 4.350 0.000 0.000 0.261 195 E C -0.880 175.597 176.600 -0.205 0.000 0.879 195 E CA -0.299 55.964 56.400 -0.228 0.000 0.756 195 E CB 1.599 31.199 29.700 -0.166 0.000 1.152 195 E HN 0.876 nan 8.360 nan 0.000 0.416 196 A N 3.339 126.053 122.820 -0.176 0.000 2.304 196 A HA 0.543 4.864 4.320 0.000 0.000 0.323 196 A C -0.452 177.074 177.584 -0.097 0.000 1.195 196 A CA -0.614 51.325 52.037 -0.164 0.000 0.826 196 A CB 1.204 20.072 19.000 -0.219 0.000 1.184 196 A HN 0.573 nan 8.150 nan 0.000 0.496 197 T N 1.833 116.349 114.554 -0.063 0.000 2.788 197 T HA 0.515 4.866 4.350 0.000 0.000 0.296 197 T C -0.591 174.137 174.700 0.047 0.000 1.009 197 T CA -0.161 61.930 62.100 -0.014 0.000 0.949 197 T CB 0.439 69.297 68.868 -0.016 0.000 0.946 197 T HN 0.714 nan 8.240 nan 0.000 0.453 198 H N 1.711 120.737 119.070 -0.074 0.000 2.679 198 H HA 0.409 4.965 4.556 0.000 0.000 0.367 198 H C 1.111 176.430 175.328 -0.016 0.000 1.162 198 H CA -1.447 54.570 56.048 -0.052 0.000 1.181 198 H CB 1.778 31.499 29.762 -0.068 0.000 1.693 198 H HN 0.552 nan 8.280 nan 0.000 0.538 199 K N 0.357 120.441 120.400 -0.527 0.000 2.439 199 K HA -0.072 4.248 4.320 0.000 0.000 0.197 199 K C 0.672 177.146 176.600 -0.209 0.000 1.041 199 K CA 1.412 57.515 56.287 -0.307 0.000 0.970 199 K CB -0.062 32.269 32.500 -0.282 0.000 0.773 199 K HN 0.555 nan 8.250 nan 0.000 0.479 200 T N -1.642 112.788 114.554 -0.207 0.000 3.215 200 T HA 0.082 4.432 4.350 0.000 0.000 0.254 200 T C 0.164 174.876 174.700 0.019 0.000 1.149 200 T CA -0.369 61.727 62.100 -0.006 0.000 1.042 200 T CB -0.165 68.797 68.868 0.157 0.000 0.966 200 T HN 0.124 nan 8.240 nan 0.000 0.534 201 S N -0.366 115.334 115.700 -0.001 0.000 2.537 201 S HA 0.396 4.866 4.470 0.000 0.000 0.271 201 S C 0.676 175.269 174.600 -0.011 0.000 1.148 201 S CA -0.844 57.358 58.200 0.003 0.000 0.868 201 S CB 1.899 65.107 63.200 0.013 0.000 1.115 201 S HN 0.253 nan 8.310 nan 0.000 0.461 202 T N 0.910 115.458 114.554 -0.010 0.000 2.851 202 T HA 0.043 4.393 4.350 0.000 0.000 0.262 202 T C 0.959 175.651 174.700 -0.014 0.000 1.043 202 T CA 0.856 62.948 62.100 -0.013 0.000 1.140 202 T CB -0.174 68.688 68.868 -0.010 0.000 0.872 202 T HN 0.745 nan 8.240 nan 0.000 0.446 203 S N 1.950 117.642 115.700 -0.013 0.000 2.451 203 S HA 0.573 5.043 4.470 0.000 0.000 0.301 203 S C -3.053 171.535 174.600 -0.020 0.000 1.116 203 S CA -1.825 56.364 58.200 -0.017 0.000 1.093 203 S CB 1.224 64.414 63.200 -0.016 0.000 1.017 203 S HN -0.052 nan 8.310 nan 0.000 0.482 204 P HA 0.096 nan 4.420 nan 0.000 0.266 204 P C -0.530 176.742 177.300 -0.047 0.000 1.186 204 P CA 0.088 63.164 63.100 -0.041 0.000 0.767 204 P CB 0.224 31.893 31.700 -0.052 0.000 0.820 205 I N 2.221 122.756 120.570 -0.059 0.000 2.337 205 I HA 0.158 4.328 4.170 0.000 0.000 0.291 205 I C 0.166 176.225 176.117 -0.095 0.000 1.046 205 I CA -0.552 60.708 61.300 -0.067 0.000 1.324 205 I CB 0.754 38.712 38.000 -0.070 0.000 1.409 205 I HN -0.040 nan 8.210 nan 0.000 0.494 206 V N 7.262 127.125 119.914 -0.085 0.000 2.513 206 V HA 0.510 4.630 4.120 0.000 0.000 0.299 206 V C -0.038 176.000 176.094 -0.093 0.000 1.035 206 V CA -0.761 61.479 62.300 -0.101 0.000 0.889 206 V CB 1.953 33.729 31.823 -0.079 0.000 0.988 206 V HN 0.570 nan 8.190 nan 0.000 0.440 207 K N 2.836 123.168 120.400 -0.113 0.000 2.482 207 K HA 0.732 5.052 4.320 0.000 0.000 0.251 207 K C -0.856 175.702 176.600 -0.070 0.000 0.936 207 K CA -0.354 55.883 56.287 -0.083 0.000 0.791 207 K CB 2.342 34.783 32.500 -0.098 0.000 1.213 207 K HN 0.898 nan 8.250 nan 0.000 0.428 208 S N 1.116 116.806 115.700 -0.018 0.000 2.720 208 S HA 0.851 5.321 4.470 0.000 0.000 0.287 208 S C -0.826 173.853 174.600 0.131 0.000 1.168 208 S CA -0.947 57.244 58.200 -0.014 0.000 0.832 208 S CB 1.373 64.523 63.200 -0.083 0.000 1.166 208 S HN 0.507 nan 8.310 nan 0.000 0.493 209 F N -1.135 118.871 119.950 0.093 0.000 2.686 209 F HA 0.654 5.181 4.527 0.000 0.000 0.311 209 F C -1.299 174.586 175.800 0.142 0.000 1.128 209 F CA -1.005 57.051 58.000 0.094 0.000 0.946 209 F CB 1.265 40.320 39.000 0.092 0.000 1.336 209 F HN 0.644 nan 8.300 nan 0.000 0.457 210 N N 2.108 121.049 118.700 0.402 0.000 2.424 210 N HA 0.219 4.959 4.740 0.000 0.000 0.271 210 N C 0.865 176.652 175.510 0.461 0.000 0.985 210 N CA -0.354 52.855 53.050 0.265 0.000 0.921 210 N CB 1.812 40.379 38.487 0.132 0.000 1.149 210 N HN 0.994 nan 8.380 nan 0.000 0.492 211 R N 3.832 124.588 120.500 0.428 0.000 2.140 211 R HA -0.192 4.148 4.340 0.000 0.000 0.250 211 R C 0.904 177.340 176.300 0.227 0.000 1.150 211 R CA 1.916 58.252 56.100 0.393 0.000 0.966 211 R CB 0.009 30.350 30.300 0.068 0.000 0.869 211 R HN 0.638 nan 8.270 nan 0.000 0.445 212 N N 0.608 119.395 118.700 0.144 0.000 2.270 212 N HA -0.091 4.650 4.740 0.000 0.000 0.181 212 N C -0.226 175.335 175.510 0.086 0.000 1.016 212 N CA 0.701 53.805 53.050 0.090 0.000 0.870 212 N CB 0.010 38.531 38.487 0.056 0.000 0.979 212 N HN 0.423 nan 8.380 nan 0.000 0.431 213 E N 1.318 121.582 120.200 0.106 0.000 2.366 213 E HA 0.096 4.446 4.350 0.000 0.000 0.266 213 E C 0.107 176.745 176.600 0.063 0.000 1.015 213 E CA -0.232 56.217 56.400 0.082 0.000 0.906 213 E CB 0.700 30.457 29.700 0.095 0.000 0.979 213 E HN 0.334 nan 8.360 nan 0.000 0.443 214 C N 0.000 119.324 119.300 0.041 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.032 59.018 0.024 0.000 1.963 214 C CB 0.000 27.754 27.740 0.024 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568