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 1n3r_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 S N 1.316 117.015 115.700 -0.000 0.000 3.049 2 S HA 0.485 4.955 4.470 0.000 0.000 0.182 2 S C 0.637 175.234 174.600 -0.004 0.000 0.725 2 S CA 0.104 58.301 58.200 -0.005 0.000 0.811 2 S CB 0.055 63.247 63.200 -0.014 0.000 0.801 2 S HN 0.428 nan 8.310 nan 0.000 0.627 3 L N -0.583 120.633 121.223 -0.012 0.000 2.910 3 L HA 0.592 4.932 4.340 0.000 0.000 0.222 3 L C -0.372 176.495 176.870 -0.006 0.000 1.846 3 L CA -0.357 54.478 54.840 -0.009 0.000 2.581 3 L CB 0.932 42.968 42.059 -0.040 0.000 2.436 3 L HN 0.458 nan 8.230 nan 0.000 0.659 4 S N -1.561 114.124 115.700 -0.025 0.000 2.607 4 S HA 0.352 4.822 4.470 0.000 0.000 0.273 4 S C -0.039 174.531 174.600 -0.051 0.000 1.148 4 S CA -0.647 57.541 58.200 -0.020 0.000 0.833 4 S CB 2.152 65.359 63.200 0.011 0.000 1.130 4 S HN 0.393 nan 8.310 nan 0.000 0.470 5 K N 1.103 121.482 120.400 -0.034 0.000 1.984 5 K HA -0.063 4.257 4.320 0.000 0.000 0.209 5 K C 1.545 178.102 176.600 -0.072 0.000 1.046 5 K CA 1.829 58.090 56.287 -0.044 0.000 0.934 5 K CB -0.327 32.161 32.500 -0.021 0.000 0.717 5 K HN 0.588 nan 8.250 nan 0.000 0.438 6 E N 0.951 121.117 120.200 -0.056 0.000 2.051 6 E HA -0.181 4.169 4.350 0.000 0.000 0.192 6 E C 1.920 178.346 176.600 -0.291 0.000 0.991 6 E CA 1.396 57.750 56.400 -0.077 0.000 0.799 6 E CB -0.352 29.380 29.700 0.054 0.000 0.748 6 E HN 0.339 nan 8.360 nan 0.000 0.449 7 A N 1.165 123.724 122.820 -0.435 0.000 1.892 7 A HA -0.233 4.087 4.320 0.000 0.000 0.218 7 A C 2.390 179.695 177.584 -0.466 0.000 1.188 7 A CA 2.350 53.933 52.037 -0.757 0.000 0.631 7 A CB -1.038 17.745 19.000 -0.360 0.000 0.822 7 A HN 0.309 nan 8.150 nan 0.000 0.447 8 A N -0.649 122.003 122.820 -0.279 0.000 1.873 8 A HA 0.026 4.346 4.320 0.000 0.000 0.215 8 A C 2.200 179.694 177.584 -0.150 0.000 1.186 8 A CA 1.336 53.252 52.037 -0.202 0.000 0.616 8 A CB -0.588 18.334 19.000 -0.130 0.000 0.823 8 A HN 0.467 nan 8.150 nan 0.000 0.442 9 L N -0.395 120.750 121.223 -0.129 0.000 1.990 9 L HA -0.225 4.115 4.340 0.000 0.000 0.213 9 L C 2.630 179.452 176.870 -0.080 0.000 1.072 9 L CA 1.738 56.528 54.840 -0.084 0.000 0.755 9 L CB -0.568 41.455 42.059 -0.060 0.000 0.889 9 L HN 0.289 nan 8.230 nan 0.000 0.432 10 V N -0.720 119.133 119.914 -0.102 0.000 2.233 10 V HA -0.366 3.754 4.120 0.000 0.000 0.247 10 V C 2.420 178.509 176.094 -0.008 0.000 1.050 10 V CA 2.277 64.570 62.300 -0.012 0.000 1.010 10 V CB -0.782 31.056 31.823 0.025 0.000 0.637 10 V HN 0.547 nan 8.190 nan 0.000 0.444 11 H N 0.437 119.343 119.070 -0.273 0.000 2.321 11 H HA -0.216 4.340 4.556 0.000 0.000 0.295 11 H C 2.244 177.469 175.328 -0.172 0.000 1.102 11 H CA 2.513 58.339 56.048 -0.371 0.000 1.266 11 H CB -0.089 29.209 29.762 -0.772 0.000 1.363 11 H HN 0.573 nan 8.280 nan 0.000 0.492 12 E N -0.131 119.967 120.200 -0.170 0.000 2.023 12 E HA -0.209 4.141 4.350 0.000 0.000 0.196 12 E C 2.504 179.015 176.600 -0.148 0.000 1.003 12 E CA 0.987 57.290 56.400 -0.161 0.000 0.809 12 E CB -0.337 29.315 29.700 -0.080 0.000 0.755 12 E HN 0.603 nan 8.360 nan 0.000 0.449 13 A N 1.317 124.082 122.820 -0.092 0.000 1.903 13 A HA -0.234 4.086 4.320 0.000 0.000 0.219 13 A C 2.239 179.779 177.584 -0.073 0.000 1.191 13 A CA 1.493 53.492 52.037 -0.062 0.000 0.638 13 A CB -0.865 18.117 19.000 -0.029 0.000 0.823 13 A HN 0.171 nan 8.150 nan 0.000 0.451 14 L N -0.730 120.446 121.223 -0.078 0.000 2.093 14 L HA -0.149 4.191 4.340 0.000 0.000 0.208 14 L C 2.515 179.315 176.870 -0.117 0.000 1.085 14 L CA 1.077 55.874 54.840 -0.072 0.000 0.755 14 L CB -0.553 41.507 42.059 0.001 0.000 0.904 14 L HN 0.275 nan 8.230 nan 0.000 0.435 15 V N 0.154 119.942 119.914 -0.211 0.000 2.427 15 V HA -0.212 3.908 4.120 0.000 0.000 0.248 15 V C 2.604 178.629 176.094 -0.115 0.000 1.051 15 V CA 1.612 63.793 62.300 -0.198 0.000 1.048 15 V CB -0.782 30.864 31.823 -0.294 0.000 0.666 15 V HN 0.470 nan 8.190 nan 0.000 0.456 16 A N -0.638 122.120 122.820 -0.103 0.000 2.216 16 A HA -0.121 4.199 4.320 0.000 0.000 0.214 16 A C 2.253 179.805 177.584 -0.053 0.000 1.160 16 A CA 1.464 53.460 52.037 -0.067 0.000 0.725 16 A CB -0.370 18.595 19.000 -0.059 0.000 0.784 16 A HN 0.471 nan 8.150 nan 0.000 0.472 17 R N -2.485 117.981 120.500 -0.057 0.000 2.469 17 R HA 0.287 4.627 4.340 0.000 0.000 0.250 17 R C 1.095 177.371 176.300 -0.041 0.000 0.909 17 R CA 0.919 56.993 56.100 -0.044 0.000 1.050 17 R CB 0.495 30.769 30.300 -0.044 0.000 1.256 17 R HN 0.644 nan 8.270 nan 0.000 0.550 18 G N 0.711 109.483 108.800 -0.047 0.000 2.143 18 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 18 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 18 G C 0.369 175.250 174.900 -0.031 0.000 0.991 18 G CA 0.361 45.439 45.100 -0.037 0.000 0.689 18 G HN 0.282 nan 8.290 nan 0.000 0.522 19 L N -0.249 120.952 121.223 -0.038 0.000 2.611 19 L HA 0.278 4.618 4.340 0.000 0.000 0.229 19 L C 0.963 177.829 176.870 -0.007 0.000 1.137 19 L CA -0.182 54.638 54.840 -0.033 0.000 0.901 19 L CB 0.093 42.118 42.059 -0.057 0.000 1.098 19 L HN 0.108 nan 8.230 nan 0.000 0.456 20 E N 0.940 121.144 120.200 0.006 0.000 2.331 20 E HA 0.127 4.477 4.350 0.000 0.000 0.272 20 E C -0.092 176.552 176.600 0.073 0.000 1.036 20 E CA -0.056 56.386 56.400 0.071 0.000 0.864 20 E CB 1.164 30.887 29.700 0.038 0.000 1.035 20 E HN -0.049 nan 8.360 nan 0.000 0.408 21 T N 5.502 120.123 114.554 0.111 0.000 2.866 21 T HA 0.047 4.397 4.350 0.000 0.000 0.293 21 T C -2.209 172.520 174.700 0.048 0.000 1.005 21 T CA -0.668 61.471 62.100 0.066 0.000 1.162 21 T CB 0.001 68.905 68.868 0.059 0.000 0.968 21 T HN 0.123 nan 8.240 nan 0.000 0.530 22 P HA 0.078 nan 4.420 nan 0.000 0.243 22 P C -0.824 176.481 177.300 0.008 0.000 1.134 22 P CA 0.080 63.185 63.100 0.009 0.000 1.109 22 P CB -0.017 31.680 31.700 -0.006 0.000 1.140 23 L N 3.293 124.532 121.223 0.027 0.000 2.330 23 L HA 0.527 4.867 4.340 0.000 0.000 0.271 23 L C 0.659 177.538 176.870 0.016 0.000 1.013 23 L CA -0.625 54.231 54.840 0.026 0.000 0.816 23 L CB 1.564 43.663 42.059 0.065 0.000 1.287 23 L HN 0.133 nan 8.230 nan 0.000 0.435 24 R N 1.315 121.816 120.500 0.002 0.000 2.604 24 R HA 0.525 4.865 4.340 0.000 0.000 0.287 24 R C -2.295 173.998 176.300 -0.011 0.000 0.970 24 R CA -1.769 54.326 56.100 -0.008 0.000 0.946 24 R CB 1.392 31.679 30.300 -0.022 0.000 1.127 24 R HN 0.370 nan 8.270 nan 0.000 0.473 25 P HA 0.043 nan 4.420 nan 0.000 0.258 25 P C -2.146 175.122 177.300 -0.053 0.000 1.187 25 P CA -0.690 62.397 63.100 -0.022 0.000 0.767 25 P CB 0.431 32.119 31.700 -0.021 0.000 0.770 26 P HA -0.175 nan 4.420 nan 0.000 0.224 26 P C 0.815 178.010 177.300 -0.175 0.000 1.142 26 P CA 0.711 63.758 63.100 -0.087 0.000 0.778 26 P CB 0.019 31.693 31.700 -0.042 0.000 0.764 27 V N -2.565 117.270 119.914 -0.132 0.000 0.675 27 V HA -0.334 3.786 4.120 0.000 0.000 0.092 27 V C 0.775 176.818 176.094 -0.086 0.000 1.025 27 V CA 2.347 64.564 62.300 -0.139 0.000 3.149 27 V CB -2.266 29.413 31.823 -0.240 0.000 0.326 27 V HN 0.468 nan 8.190 nan 0.000 0.296 28 H N 1.096 120.175 119.070 0.015 0.000 2.457 28 H HA 0.716 5.272 4.556 0.000 0.000 0.335 28 H C -0.348 174.992 175.328 0.018 0.000 1.115 28 H CA -0.845 55.212 56.048 0.015 0.000 1.219 28 H CB 0.594 30.366 29.762 0.015 0.000 1.471 28 H HN 0.579 nan 8.280 nan 0.000 0.491 29 E N 3.599 123.905 120.200 0.176 0.000 1.791 29 E HA -0.005 4.345 4.350 0.000 0.000 0.263 29 E C -0.183 176.515 176.600 0.162 0.000 1.213 29 E CA -0.210 56.268 56.400 0.129 0.000 0.991 29 E CB 0.236 29.980 29.700 0.075 0.000 1.068 29 E HN 0.585 nan 8.360 nan 0.000 0.417 30 M N 2.806 122.547 119.600 0.235 0.000 2.239 30 M HA -0.024 4.456 4.480 0.000 0.000 0.348 30 M C 0.097 176.457 176.300 0.100 0.000 1.239 30 M CA -0.122 55.284 55.300 0.176 0.000 1.114 30 M CB 0.455 33.187 32.600 0.219 0.000 1.641 30 M HN 0.214 nan 8.290 nan 0.000 0.453 31 D N 3.713 124.152 120.400 0.065 0.000 2.533 31 D HA -0.087 4.553 4.640 0.000 0.000 0.236 31 D C 0.722 177.057 176.300 0.057 0.000 1.137 31 D CA 0.537 54.567 54.000 0.050 0.000 0.867 31 D CB 0.621 41.441 40.800 0.034 0.000 1.170 31 D HN 0.736 nan 8.370 nan 0.000 0.474 32 N N 2.605 121.337 118.700 0.053 0.000 2.061 32 N HA -0.212 4.528 4.740 0.000 0.000 0.193 32 N C 1.070 176.613 175.510 0.054 0.000 1.030 32 N CA 1.645 54.729 53.050 0.057 0.000 0.856 32 N CB 0.072 38.588 38.487 0.048 0.000 1.023 32 N HN 0.589 nan 8.380 nan 0.000 0.424 33 E N -1.333 118.891 120.200 0.040 0.000 2.153 33 E HA -0.109 4.241 4.350 0.000 0.000 0.194 33 E C 1.652 178.279 176.600 0.044 0.000 0.988 33 E CA 1.353 57.772 56.400 0.032 0.000 0.811 33 E CB -0.131 29.578 29.700 0.015 0.000 0.746 33 E HN 0.382 nan 8.360 nan 0.000 0.466 34 T N 0.959 115.542 114.554 0.047 0.000 2.788 34 T HA -0.123 4.227 4.350 0.000 0.000 0.268 34 T C 1.754 176.497 174.700 0.071 0.000 1.044 34 T CA 0.993 63.124 62.100 0.051 0.000 1.139 34 T CB -0.083 68.814 68.868 0.047 0.000 0.867 34 T HN 0.153 nan 8.240 nan 0.000 0.454 35 R N 1.064 121.614 120.500 0.085 0.000 2.062 35 R HA 0.049 4.389 4.340 0.000 0.000 0.229 35 R C 2.585 178.959 176.300 0.124 0.000 1.128 35 R CA 0.996 57.162 56.100 0.110 0.000 0.960 35 R CB -0.176 30.193 30.300 0.114 0.000 0.855 35 R HN 0.355 nan 8.270 nan 0.000 0.432 36 K N 0.716 121.183 120.400 0.111 0.000 2.152 36 K HA -0.135 4.185 4.320 0.000 0.000 0.206 36 K C 2.333 179.015 176.600 0.136 0.000 1.048 36 K CA 1.869 58.230 56.287 0.123 0.000 0.933 36 K CB -0.119 32.432 32.500 0.085 0.000 0.721 36 K HN 0.224 nan 8.250 nan 0.000 0.447 37 S N 1.464 117.231 115.700 0.110 0.000 2.355 37 S HA -0.102 4.368 4.470 0.000 0.000 0.222 37 S C 2.116 176.764 174.600 0.079 0.000 1.031 37 S CA 0.720 58.987 58.200 0.112 0.000 0.993 37 S CB -0.685 62.562 63.200 0.079 0.000 0.859 37 S HN 0.155 nan 8.310 nan 0.000 0.453 38 L N 1.079 122.344 121.223 0.070 0.000 1.989 38 L HA -0.086 4.254 4.340 0.000 0.000 0.211 38 L C 2.743 179.667 176.870 0.090 0.000 1.071 38 L CA 1.593 56.454 54.840 0.035 0.000 0.749 38 L CB -0.723 41.388 42.059 0.086 0.000 0.890 38 L HN 0.299 nan 8.230 nan 0.000 0.431 39 I N -0.153 120.537 120.570 0.200 0.000 2.179 39 I HA -0.313 3.857 4.170 0.000 0.000 0.242 39 I C 2.851 179.090 176.117 0.203 0.000 1.088 39 I CA 1.212 62.678 61.300 0.276 0.000 1.357 39 I CB -0.561 37.607 38.000 0.280 0.000 1.051 39 I HN 0.236 nan 8.210 nan 0.000 0.409 40 A N 1.014 123.923 122.820 0.148 0.000 1.948 40 A HA -0.203 4.117 4.320 0.000 0.000 0.220 40 A C 2.405 180.003 177.584 0.023 0.000 1.177 40 A CA 2.220 54.312 52.037 0.092 0.000 0.636 40 A CB -1.464 17.626 19.000 0.150 0.000 0.815 40 A HN 0.504 nan 8.150 nan 0.000 0.449 41 G N -1.739 107.061 108.800 0.001 0.000 2.404 41 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 41 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 41 G C 1.502 176.384 174.900 -0.029 0.000 1.174 41 G CA 0.965 46.027 45.100 -0.062 0.000 0.780 41 G HN 0.631 nan 8.290 nan 0.000 0.537 42 H N 0.008 119.103 119.070 0.042 0.000 2.353 42 H HA -0.058 4.498 4.556 0.000 0.000 0.298 42 H C 2.766 178.121 175.328 0.044 0.000 1.103 42 H CA 1.486 57.561 56.048 0.046 0.000 1.293 42 H CB -0.153 29.648 29.762 0.064 0.000 1.372 42 H HN 0.172 nan 8.280 nan 0.000 0.501 43 M N 0.033 119.740 119.600 0.179 0.000 2.159 43 M HA -0.123 4.357 4.480 0.000 0.000 0.263 43 M C 2.326 178.659 176.300 0.055 0.000 1.063 43 M CA 1.112 56.478 55.300 0.110 0.000 1.110 43 M CB -1.213 31.436 32.600 0.081 0.000 1.374 43 M HN 0.162 nan 8.290 nan 0.000 0.411 44 T N 0.427 114.995 114.554 0.024 0.000 2.652 44 T HA -0.156 4.194 4.350 0.000 0.000 0.267 44 T C 1.808 176.516 174.700 0.013 0.000 1.039 44 T CA 1.328 63.424 62.100 -0.007 0.000 1.153 44 T CB -0.135 68.711 68.868 -0.037 0.000 0.863 44 T HN 0.311 nan 8.240 nan 0.000 0.428 45 E N 0.691 120.909 120.200 0.031 0.000 2.058 45 E HA -0.093 4.257 4.350 0.000 0.000 0.194 45 E C 2.263 178.889 176.600 0.044 0.000 0.997 45 E CA 0.890 57.314 56.400 0.040 0.000 0.801 45 E CB -0.443 29.298 29.700 0.067 0.000 0.746 45 E HN 0.522 nan 8.360 nan 0.000 0.450 46 I N 0.651 121.257 120.570 0.060 0.000 2.058 46 I HA -0.354 3.816 4.170 0.000 0.000 0.235 46 I C 2.703 178.841 176.117 0.035 0.000 1.053 46 I CA 1.360 62.691 61.300 0.051 0.000 1.313 46 I CB -0.423 37.616 38.000 0.065 0.000 1.039 46 I HN 0.109 nan 8.210 nan 0.000 0.396 47 M N -0.165 119.453 119.600 0.030 0.000 2.108 47 M HA -0.317 4.163 4.480 0.000 0.000 0.257 47 M C 2.323 178.631 176.300 0.012 0.000 1.071 47 M CA 1.937 57.247 55.300 0.017 0.000 1.093 47 M CB -0.595 32.010 32.600 0.008 0.000 1.345 47 M HN 0.306 nan 8.290 nan 0.000 0.403 48 Q N 0.079 119.885 119.800 0.011 0.000 2.167 48 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 48 Q C 1.937 177.944 176.000 0.011 0.000 0.970 48 Q CA 1.048 56.855 55.803 0.008 0.000 0.855 48 Q CB -0.159 28.582 28.738 0.005 0.000 0.911 48 Q HN 0.555 nan 8.270 nan 0.000 0.438 49 L N 0.210 121.443 121.223 0.017 0.000 2.551 49 L HA -0.067 4.273 4.340 0.000 0.000 0.228 49 L C 1.452 178.331 176.870 0.015 0.000 1.153 49 L CA 0.407 55.257 54.840 0.017 0.000 0.851 49 L CB 0.151 42.223 42.059 0.021 0.000 0.959 49 L HN 0.196 nan 8.230 nan 0.000 0.451 50 L N -0.662 120.570 121.223 0.015 0.000 2.728 50 L HA 0.181 4.521 4.340 0.000 0.000 0.238 50 L C 0.037 176.913 176.870 0.010 0.000 1.143 50 L CA -0.266 54.583 54.840 0.014 0.000 0.937 50 L CB -0.035 42.034 42.059 0.017 0.000 1.225 50 L HN 0.282 nan 8.230 nan 0.000 0.507 51 N N 1.608 120.313 118.700 0.008 0.000 2.641 51 N HA -0.175 4.565 4.740 0.000 0.000 0.267 51 N C -0.844 174.668 175.510 0.004 0.000 1.087 51 N CA 0.898 53.951 53.050 0.005 0.000 0.731 51 N CB -1.329 37.161 38.487 0.005 0.000 0.886 51 N HN 0.313 nan 8.380 nan 0.000 0.547 52 L N 0.187 121.411 121.223 0.002 0.000 2.333 52 L HA 0.292 4.632 4.340 0.000 0.000 0.280 52 L C 0.597 177.465 176.870 -0.003 0.000 1.004 52 L CA -0.868 53.972 54.840 -0.000 0.000 0.820 52 L CB 1.706 43.764 42.059 -0.000 0.000 1.247 52 L HN -0.066 nan 8.230 nan 0.000 0.416 53 D N 3.437 123.835 120.400 -0.004 0.000 2.482 53 D HA 0.057 4.697 4.640 0.000 0.000 0.244 53 D C 1.210 177.505 176.300 -0.009 0.000 1.242 53 D CA 0.302 54.298 54.000 -0.006 0.000 1.097 53 D CB 0.519 41.316 40.800 -0.005 0.000 1.109 53 D HN 0.441 nan 8.370 nan 0.000 0.510 54 L N 1.789 123.005 121.223 -0.012 0.000 2.349 54 L HA -0.192 4.148 4.340 0.000 0.000 0.220 54 L C 2.324 179.183 176.870 -0.018 0.000 1.130 54 L CA 0.742 55.571 54.840 -0.018 0.000 0.791 54 L CB -0.217 41.827 42.059 -0.024 0.000 0.918 54 L HN 0.340 nan 8.230 nan 0.000 0.444 55 A N -0.374 122.438 122.820 -0.013 0.000 1.933 55 A HA -0.211 4.109 4.320 0.000 0.000 0.218 55 A C 1.017 178.596 177.584 -0.009 0.000 1.175 55 A CA 0.783 52.813 52.037 -0.011 0.000 0.628 55 A CB -0.518 18.477 19.000 -0.008 0.000 0.814 55 A HN 0.414 nan 8.150 nan 0.000 0.444 56 D N 0.297 120.692 120.400 -0.009 0.000 2.478 56 D HA -0.016 4.624 4.640 0.000 0.000 0.234 56 D C 1.009 177.304 176.300 -0.008 0.000 1.154 56 D CA 0.747 54.742 54.000 -0.008 0.000 0.874 56 D CB 0.526 41.321 40.800 -0.007 0.000 1.198 56 D HN 0.455 nan 8.370 nan 0.000 0.455 57 D N 1.394 121.790 120.400 -0.006 0.000 2.310 57 D HA -0.153 4.487 4.640 0.000 0.000 0.212 57 D C 1.303 177.600 176.300 -0.006 0.000 0.965 57 D CA 0.447 54.444 54.000 -0.005 0.000 0.879 57 D CB 0.077 40.875 40.800 -0.004 0.000 0.921 57 D HN 0.225 nan 8.370 nan 0.000 0.510 58 S N 0.175 115.870 115.700 -0.008 0.000 2.339 58 S HA 0.057 4.527 4.470 0.000 0.000 0.213 58 S C 2.145 176.738 174.600 -0.012 0.000 1.033 58 S CA -0.102 58.093 58.200 -0.009 0.000 0.950 58 S CB -0.286 62.908 63.200 -0.010 0.000 0.893 58 S HN 0.178 nan 8.310 nan 0.000 0.492 59 L N 1.797 123.012 121.223 -0.014 0.000 2.191 59 L HA -0.074 4.266 4.340 0.000 0.000 0.212 59 L C 2.639 179.495 176.870 -0.024 0.000 1.103 59 L CA 1.152 55.982 54.840 -0.018 0.000 0.769 59 L CB -0.543 41.507 42.059 -0.015 0.000 0.908 59 L HN 0.480 nan 8.230 nan 0.000 0.438 60 M N -0.229 119.358 119.600 -0.022 0.000 2.147 60 M HA -0.320 4.160 4.480 0.000 0.000 0.253 60 M C 2.198 178.473 176.300 -0.042 0.000 1.075 60 M CA 1.980 57.263 55.300 -0.029 0.000 1.085 60 M CB -0.032 32.559 32.600 -0.016 0.000 1.305 60 M HN 0.216 nan 8.290 nan 0.000 0.409 61 E N -0.353 119.837 120.200 -0.018 0.000 2.033 61 E HA -0.094 4.256 4.350 0.000 0.000 0.189 61 E C 1.848 178.440 176.600 -0.013 0.000 0.979 61 E CA 1.749 58.151 56.400 0.004 0.000 0.802 61 E CB -0.906 28.817 29.700 0.039 0.000 0.763 61 E HN 0.548 nan 8.360 nan 0.000 0.449 62 T N 1.720 116.265 114.554 -0.016 0.000 2.691 62 T HA -0.239 4.111 4.350 0.000 0.000 0.236 62 T C -0.969 173.712 174.700 -0.031 0.000 1.238 62 T CA 3.002 65.086 62.100 -0.026 0.000 1.098 62 T CB -1.763 67.086 68.868 -0.032 0.000 0.808 62 T HN 0.132 nan 8.240 nan 0.000 0.485 63 P HA -0.144 nan 4.420 nan 0.000 0.217 63 P C 1.230 178.534 177.300 0.006 0.000 1.158 63 P CA 1.683 64.753 63.100 -0.049 0.000 0.887 63 P CB -0.171 31.463 31.700 -0.109 0.000 0.792 64 H N -1.574 117.485 119.070 -0.018 0.000 2.353 64 H HA -0.037 4.519 4.556 0.000 0.000 0.300 64 H C 2.309 177.613 175.328 -0.039 0.000 1.090 64 H CA 0.831 56.869 56.048 -0.017 0.000 1.327 64 H CB 0.018 29.771 29.762 -0.015 0.000 1.383 64 H HN -0.007 nan 8.280 nan 0.000 0.508 65 R N 0.320 120.868 120.500 0.079 0.000 2.081 65 R HA -0.109 4.231 4.340 0.000 0.000 0.235 65 R C 2.317 178.562 176.300 -0.090 0.000 1.131 65 R CA 1.336 57.428 56.100 -0.012 0.000 0.960 65 R CB -0.135 30.148 30.300 -0.028 0.000 0.856 65 R HN 0.356 nan 8.270 nan 0.000 0.436 66 I N 0.307 120.801 120.570 -0.128 0.000 2.394 66 I HA -0.219 3.951 4.170 0.000 0.000 0.251 66 I C 2.531 178.455 176.117 -0.321 0.000 1.136 66 I CA 0.931 62.048 61.300 -0.306 0.000 1.425 66 I CB -0.370 37.466 38.000 -0.272 0.000 1.079 66 I HN 0.197 nan 8.210 nan 0.000 0.425 67 A N 0.784 123.558 122.820 -0.077 0.000 1.855 67 A HA -0.225 4.095 4.320 0.000 0.000 0.215 67 A C 2.412 180.026 177.584 0.050 0.000 1.191 67 A CA 1.492 53.563 52.037 0.057 0.000 0.613 67 A CB -0.504 18.574 19.000 0.129 0.000 0.829 67 A HN 0.207 nan 8.150 nan 0.000 0.442 68 K N -0.596 119.811 120.400 0.012 0.000 2.147 68 K HA -0.145 4.175 4.320 0.000 0.000 0.205 68 K C 2.040 178.621 176.600 -0.032 0.000 1.049 68 K CA 1.620 57.907 56.287 -0.001 0.000 0.936 68 K CB -0.286 32.201 32.500 -0.022 0.000 0.722 68 K HN 0.616 nan 8.250 nan 0.000 0.446 69 M N -0.234 119.303 119.600 -0.105 0.000 2.059 69 M HA -0.227 4.253 4.480 0.000 0.000 0.259 69 M C 1.692 177.917 176.300 -0.124 0.000 1.072 69 M CA 1.635 56.834 55.300 -0.167 0.000 1.117 69 M CB -0.270 32.157 32.600 -0.288 0.000 1.320 69 M HN 0.007 nan 8.290 nan 0.000 0.408 70 Y N 0.432 120.649 120.300 -0.138 0.000 2.030 70 Y HA -0.236 4.314 4.550 0.000 0.000 0.274 70 Y C 2.558 178.489 175.900 0.051 0.000 1.153 70 Y CA 1.743 59.769 58.100 -0.123 0.000 1.115 70 Y CB -1.641 36.928 38.460 0.183 0.000 0.969 70 Y HN 0.093 nan 8.280 nan 0.000 0.488 71 V N 0.155 120.238 119.914 0.282 0.000 2.261 71 V HA -0.258 3.862 4.120 0.000 0.000 0.246 71 V C 1.800 177.961 176.094 0.112 0.000 1.047 71 V CA 2.339 64.756 62.300 0.195 0.000 1.015 71 V CB -0.501 31.415 31.823 0.155 0.000 0.642 71 V HN 0.356 nan 8.190 nan 0.000 0.446 72 D N -1.234 119.200 120.400 0.057 0.000 2.346 72 D HA 0.011 4.651 4.640 0.000 0.000 0.206 72 D C 1.866 178.159 176.300 -0.013 0.000 1.001 72 D CA 0.669 54.681 54.000 0.021 0.000 0.871 72 D CB 0.472 41.276 40.800 0.007 0.000 0.943 72 D HN 0.708 nan 8.370 nan 0.000 0.518 73 E N 0.647 120.816 120.200 -0.052 0.000 2.592 73 E HA 0.080 4.430 4.350 0.000 0.000 0.184 73 E C 2.280 178.799 176.600 -0.135 0.000 1.056 73 E CA -0.070 56.278 56.400 -0.088 0.000 1.151 73 E CB -0.364 29.275 29.700 -0.101 0.000 1.435 73 E HN 0.129 nan 8.360 nan 0.000 0.496 74 I N -1.323 119.093 120.570 -0.258 0.000 2.916 74 I HA 0.024 4.194 4.170 0.000 0.000 0.267 74 I C 0.767 176.701 176.117 -0.305 0.000 1.263 74 I CA 0.970 62.051 61.300 -0.366 0.000 1.471 74 I CB -0.121 37.540 38.000 -0.566 0.000 1.089 74 I HN -0.093 nan 8.210 nan 0.000 0.468 75 F N 1.189 121.091 119.950 -0.079 0.000 2.735 75 F HA 0.255 4.782 4.527 0.000 0.000 0.308 75 F C 2.228 177.951 175.800 -0.127 0.000 1.112 75 F CA -0.647 57.279 58.000 -0.123 0.000 1.235 75 F CB -0.513 38.422 39.000 -0.109 0.000 1.027 75 F HN 0.094 nan 8.300 nan 0.000 0.528 76 S N -0.878 114.840 115.700 0.030 0.000 2.500 76 S HA -0.077 4.393 4.470 0.000 0.000 0.239 76 S C 2.201 176.728 174.600 -0.122 0.000 0.989 76 S CA 1.050 59.244 58.200 -0.010 0.000 0.951 76 S CB -0.719 62.477 63.200 -0.007 0.000 0.759 76 S HN 0.364 nan 8.310 nan 0.000 0.523 77 G N 1.261 109.870 108.800 -0.319 0.000 2.650 77 G HA2 0.152 4.112 3.960 0.000 0.000 0.214 77 G HA3 0.152 4.112 3.960 0.000 0.000 0.214 77 G C 1.232 175.678 174.900 -0.756 0.000 1.136 77 G CA 0.182 44.708 45.100 -0.957 0.000 0.789 77 G HN 0.531 nan 8.290 nan 0.000 0.536 78 L N -0.020 121.039 121.223 -0.273 0.000 2.156 78 L HA 0.081 4.421 4.340 0.000 0.000 0.208 78 L C 0.727 177.611 176.870 0.023 0.000 1.095 78 L CA 0.402 55.181 54.840 -0.103 0.000 0.770 78 L CB -0.024 42.010 42.059 -0.042 0.000 0.914 78 L HN 0.089 nan 8.230 nan 0.000 0.439 79 D N -1.237 119.188 120.400 0.043 0.000 2.359 79 D HA 0.034 4.675 4.640 0.000 0.000 0.230 79 D C 0.440 176.885 176.300 0.243 0.000 1.118 79 D CA -0.358 53.729 54.000 0.144 0.000 0.844 79 D CB 0.907 41.772 40.800 0.109 0.000 1.059 79 D HN -0.016 nan 8.370 nan 0.000 0.493 80 Y N 2.435 122.861 120.300 0.211 0.000 2.680 80 Y HA -0.009 4.541 4.550 0.000 0.000 0.303 80 Y C 2.229 178.210 175.900 0.135 0.000 1.166 80 Y CA 0.791 59.036 58.100 0.241 0.000 1.344 80 Y CB -0.116 38.368 38.460 0.040 0.000 1.002 80 Y HN 0.609 nan 8.280 nan 0.000 0.537 81 A N 0.198 123.145 122.820 0.212 0.000 2.019 81 A HA -0.170 4.150 4.320 0.000 0.000 0.219 81 A C 1.786 179.439 177.584 0.116 0.000 1.164 81 A CA 1.545 53.660 52.037 0.131 0.000 0.644 81 A CB -0.383 18.674 19.000 0.095 0.000 0.805 81 A HN 0.430 nan 8.150 nan 0.000 0.449 82 N N -0.939 117.854 118.700 0.155 0.000 2.370 82 N HA 0.070 4.810 4.740 0.000 0.000 0.198 82 N C -0.250 175.274 175.510 0.023 0.000 1.156 82 N CA -0.138 52.987 53.050 0.124 0.000 0.839 82 N CB -0.111 38.478 38.487 0.170 0.000 0.989 82 N HN 0.450 nan 8.380 nan 0.000 0.468 83 F N 4.252 124.021 119.950 -0.302 0.000 2.563 83 F HA 0.109 4.636 4.527 0.000 0.000 0.363 83 F C -1.574 173.990 175.800 -0.393 0.000 1.123 83 F CA -1.798 55.733 58.000 -0.783 0.000 1.307 83 F CB 0.414 39.045 39.000 -0.616 0.000 1.115 83 F HN 0.014 nan 8.300 nan 0.000 0.592 84 P HA 0.036 nan 4.420 nan 0.000 0.271 84 P C -1.413 175.758 177.300 -0.214 0.000 1.218 84 P CA -0.309 62.526 63.100 -0.442 0.000 0.780 84 P CB 0.502 31.907 31.700 -0.492 0.000 0.901 85 K N 2.676 123.019 120.400 -0.094 0.000 2.402 85 K HA 0.192 4.512 4.320 0.000 0.000 0.285 85 K C 0.344 176.931 176.600 -0.022 0.000 1.054 85 K CA -0.255 56.021 56.287 -0.018 0.000 1.001 85 K CB 0.065 32.555 32.500 -0.016 0.000 0.946 85 K HN 0.360 nan 8.250 nan 0.000 0.473 86 I N 3.136 123.724 120.570 0.029 0.000 2.428 86 I HA 0.128 4.298 4.170 0.000 0.000 0.289 86 I C 0.806 176.933 176.117 0.016 0.000 1.019 86 I CA -0.160 61.155 61.300 0.025 0.000 1.351 86 I CB 0.902 38.952 38.000 0.084 0.000 1.412 86 I HN 0.653 nan 8.210 nan 0.000 0.513 87 T N 5.155 119.712 114.554 0.005 0.000 2.971 87 T HA 0.799 5.149 4.350 0.000 0.000 0.304 87 T C -0.662 174.043 174.700 0.009 0.000 1.038 87 T CA -0.744 61.361 62.100 0.008 0.000 1.007 87 T CB 1.569 70.439 68.868 0.005 0.000 1.055 87 T HN 0.337 nan 8.240 nan 0.000 0.451 88 L N 2.669 123.901 121.223 0.014 0.000 2.235 88 L HA 0.870 5.210 4.340 0.000 0.000 0.260 88 L C -0.526 176.359 176.870 0.025 0.000 1.025 88 L CA -1.705 53.146 54.840 0.019 0.000 0.836 88 L CB 1.963 44.032 42.059 0.017 0.000 1.395 88 L HN 0.898 nan 8.230 nan 0.000 0.443 89 I N -2.714 117.877 120.570 0.034 0.000 2.722 89 I HA 0.429 4.599 4.170 0.000 0.000 0.292 89 I C -0.725 175.416 176.117 0.039 0.000 1.267 89 I CA -0.693 60.627 61.300 0.034 0.000 1.036 89 I CB 2.148 40.169 38.000 0.035 0.000 1.281 89 I HN 0.584 nan 8.210 nan 0.000 0.423 90 E N 3.285 123.505 120.200 0.032 0.000 2.502 90 E HA -0.126 4.224 4.350 0.000 0.000 0.261 90 E C -0.019 176.604 176.600 0.038 0.000 0.974 90 E CA 0.181 56.600 56.400 0.032 0.000 0.936 90 E CB 0.484 30.198 29.700 0.025 0.000 0.926 90 E HN 0.631 nan 8.360 nan 0.000 0.459 91 N N 3.856 122.582 118.700 0.043 0.000 3.254 91 N HA -0.010 4.730 4.740 0.000 0.000 0.308 91 N C 0.082 175.611 175.510 0.032 0.000 1.281 91 N CA 0.249 53.326 53.050 0.046 0.000 1.212 91 N CB 0.133 38.654 38.487 0.056 0.000 1.478 91 N HN 0.371 nan 8.380 nan 0.000 0.548 92 K N 0.246 120.663 120.400 0.027 0.000 2.280 92 K HA -0.098 4.222 4.320 0.000 0.000 0.202 92 K C 1.034 177.645 176.600 0.018 0.000 1.047 92 K CA 1.168 57.467 56.287 0.021 0.000 0.942 92 K CB 0.041 32.552 32.500 0.019 0.000 0.739 92 K HN 0.397 nan 8.250 nan 0.000 0.457 93 M N 0.540 120.152 119.600 0.020 0.000 2.562 93 M HA 0.006 4.486 4.480 0.000 0.000 0.257 93 M C -0.086 176.222 176.300 0.013 0.000 1.099 93 M CA 0.788 56.097 55.300 0.016 0.000 1.099 93 M CB -0.201 32.409 32.600 0.017 0.000 1.427 93 M HN -0.162 nan 8.290 nan 0.000 0.489 94 K N -0.029 120.381 120.400 0.016 0.000 3.150 94 K HA -0.103 4.217 4.320 0.000 0.000 0.267 94 K C -1.109 175.496 176.600 0.008 0.000 1.028 94 K CA 0.155 56.450 56.287 0.014 0.000 0.753 94 K CB -2.277 30.228 32.500 0.010 0.000 1.288 94 K HN 0.190 nan 8.250 nan 0.000 0.473 95 V N 2.222 122.142 119.914 0.009 0.000 2.381 95 V HA -0.001 4.119 4.120 0.000 0.000 0.257 95 V C 1.325 177.414 176.094 -0.010 0.000 1.057 95 V CA 0.571 62.868 62.300 -0.004 0.000 1.013 95 V CB 0.582 32.399 31.823 -0.010 0.000 1.069 95 V HN 0.467 nan 8.190 nan 0.000 0.484 96 D N 2.330 122.721 120.400 -0.014 0.000 2.363 96 D HA 0.081 4.721 4.640 0.000 0.000 0.214 96 D C 0.379 176.659 176.300 -0.034 0.000 1.093 96 D CA -0.238 53.751 54.000 -0.018 0.000 0.837 96 D CB 0.930 41.721 40.800 -0.015 0.000 0.948 96 D HN 0.415 nan 8.370 nan 0.000 0.507 97 E N 1.032 121.209 120.200 -0.038 0.000 2.232 97 E HA 0.326 4.676 4.350 0.000 0.000 0.265 97 E C 0.570 177.136 176.600 -0.057 0.000 1.001 97 E CA -0.732 55.644 56.400 -0.040 0.000 0.870 97 E CB 1.944 31.630 29.700 -0.023 0.000 1.175 97 E HN 0.247 nan 8.360 nan 0.000 0.407 98 M N -0.616 118.969 119.600 -0.024 0.000 2.233 98 M HA 0.361 4.841 4.480 0.000 0.000 0.350 98 M C -0.426 175.842 176.300 -0.053 0.000 1.176 98 M CA -0.522 54.778 55.300 0.001 0.000 1.150 98 M CB 0.467 33.187 32.600 0.200 0.000 1.530 98 M HN -0.103 nan 8.290 nan 0.000 0.459 99 V N 3.133 122.926 119.914 -0.203 0.000 2.384 99 V HA 0.431 4.551 4.120 0.000 0.000 0.287 99 V C -0.151 175.917 176.094 -0.042 0.000 1.020 99 V CA -0.403 61.791 62.300 -0.178 0.000 0.850 99 V CB 1.652 33.264 31.823 -0.351 0.000 0.987 99 V HN 1.035 nan 8.190 nan 0.000 0.436 100 T N 4.294 118.881 114.554 0.055 0.000 2.823 100 T HA 0.646 4.996 4.350 0.000 0.000 0.279 100 T C -0.474 174.291 174.700 0.109 0.000 0.998 100 T CA -0.534 61.638 62.100 0.120 0.000 0.994 100 T CB 1.866 70.824 68.868 0.149 0.000 0.960 100 T HN 0.298 nan 8.240 nan 0.000 0.448 101 V N 4.543 124.532 119.914 0.126 0.000 2.380 101 V HA 0.447 4.567 4.120 0.000 0.000 0.286 101 V C 0.329 176.480 176.094 0.095 0.000 1.015 101 V CA -0.982 61.379 62.300 0.100 0.000 0.834 101 V CB 0.987 32.871 31.823 0.102 0.000 1.009 101 V HN 0.854 nan 8.190 nan 0.000 0.428 102 R N 2.195 122.743 120.500 0.080 0.000 2.705 102 R HA 0.571 4.912 4.340 0.000 0.000 0.246 102 R C -0.557 175.774 176.300 0.050 0.000 1.142 102 R CA -0.720 55.424 56.100 0.073 0.000 1.114 102 R CB 0.524 30.883 30.300 0.098 0.000 1.256 102 R HN 0.491 nan 8.270 nan 0.000 0.536 103 D N 0.192 120.615 120.400 0.040 0.000 2.692 103 D HA -0.175 4.465 4.640 0.000 0.000 0.233 103 D C -0.433 175.873 176.300 0.010 0.000 1.172 103 D CA 1.020 55.029 54.000 0.015 0.000 0.636 103 D CB -1.123 39.681 40.800 0.006 0.000 1.028 103 D HN 0.450 nan 8.370 nan 0.000 0.419 104 I N 0.853 121.435 120.570 0.020 0.000 2.396 104 I HA -0.029 4.141 4.170 0.000 0.000 0.289 104 I C 1.071 177.192 176.117 0.008 0.000 1.056 104 I CA 0.008 61.319 61.300 0.019 0.000 1.365 104 I CB 0.714 38.733 38.000 0.033 0.000 1.407 104 I HN -0.195 nan 8.210 nan 0.000 0.509 105 T N 8.251 122.805 114.554 -0.000 0.000 2.736 105 T HA 0.093 4.443 4.350 0.000 0.000 0.275 105 T C -0.198 174.501 174.700 -0.003 0.000 0.962 105 T CA 0.252 62.348 62.100 -0.007 0.000 1.214 105 T CB -0.286 68.575 68.868 -0.012 0.000 0.904 105 T HN 0.311 nan 8.240 nan 0.000 0.529 106 L N 5.376 126.598 121.223 -0.003 0.000 2.319 106 L HA 0.588 4.928 4.340 0.000 0.000 0.281 106 L C 0.271 177.137 176.870 -0.008 0.000 1.005 106 L CA -0.511 54.330 54.840 0.002 0.000 0.828 106 L CB 1.369 43.434 42.059 0.010 0.000 1.227 106 L HN 0.633 nan 8.230 nan 0.000 0.415 107 T N 1.082 115.629 114.554 -0.011 0.000 2.823 107 T HA 0.747 5.097 4.350 0.000 0.000 0.279 107 T C -0.378 174.313 174.700 -0.016 0.000 0.998 107 T CA -0.528 61.561 62.100 -0.019 0.000 0.994 107 T CB 1.803 70.651 68.868 -0.033 0.000 0.960 107 T HN 0.592 nan 8.240 nan 0.000 0.448 108 S N 1.077 116.771 115.700 -0.009 0.000 2.688 108 S HA 0.771 5.241 4.470 0.000 0.000 0.275 108 S C -1.299 173.318 174.600 0.028 0.000 1.175 108 S CA -0.646 57.559 58.200 0.009 0.000 0.818 108 S CB 1.744 64.957 63.200 0.022 0.000 1.157 108 S HN 0.970 nan 8.310 nan 0.000 0.482 109 T N 1.341 115.936 114.554 0.068 0.000 2.893 109 T HA 0.472 4.822 4.350 0.000 0.000 0.293 109 T C -0.489 174.301 174.700 0.150 0.000 1.027 109 T CA -0.453 61.709 62.100 0.104 0.000 0.988 109 T CB 0.617 69.542 68.868 0.095 0.000 1.043 109 T HN 0.964 nan 8.240 nan 0.000 0.461 110 C N 3.023 122.453 119.300 0.216 0.000 2.373 110 C HA 0.450 4.910 4.460 0.000 0.000 0.354 110 C C 1.767 176.919 174.990 0.270 0.000 1.249 110 C CA -0.707 58.465 59.018 0.258 0.000 1.784 110 C CB -0.956 26.987 27.740 0.337 0.000 2.408 110 C HN 1.094 nan 8.230 nan 0.000 0.542 111 E N 2.950 123.271 120.200 0.202 0.000 2.331 111 E HA -0.198 4.152 4.350 0.000 0.000 0.199 111 E C 1.717 178.431 176.600 0.190 0.000 1.008 111 E CA 1.584 58.128 56.400 0.240 0.000 0.843 111 E CB -0.109 29.660 29.700 0.114 0.000 0.761 111 E HN 0.887 nan 8.360 nan 0.000 0.507 112 S N 0.128 115.890 115.700 0.104 0.000 2.406 112 S HA -0.121 4.349 4.470 0.000 0.000 0.228 112 S C 1.523 175.931 174.600 -0.320 0.000 1.020 112 S CA 0.828 58.962 58.200 -0.109 0.000 0.965 112 S CB -0.267 62.880 63.200 -0.088 0.000 0.798 112 S HN 0.442 nan 8.310 nan 0.000 0.488 113 H N -1.459 117.725 119.070 0.190 0.000 3.398 113 H HA 0.304 4.860 4.556 0.000 0.000 0.260 113 H C -0.630 174.900 175.328 0.336 0.000 1.189 113 H CA -0.276 55.885 56.048 0.189 0.000 1.145 113 H CB 0.400 30.256 29.762 0.158 0.000 1.599 113 H HN 0.279 nan 8.280 nan 0.000 0.615 114 F N 1.252 121.325 119.950 0.205 0.000 2.983 114 F HA -0.212 4.315 4.527 0.000 0.000 0.288 114 F C -0.252 175.692 175.800 0.239 0.000 0.980 114 F CA 0.111 58.252 58.000 0.235 0.000 0.965 114 F CB -1.871 37.258 39.000 0.216 0.000 0.967 114 F HN -0.141 nan 8.300 nan 0.000 0.800 115 V N -0.439 119.680 119.914 0.341 0.000 3.046 115 V HA 0.467 4.587 4.120 0.000 0.000 0.316 115 V C 0.616 176.817 176.094 0.178 0.000 1.104 115 V CA -0.921 61.521 62.300 0.236 0.000 1.006 115 V CB 2.367 34.336 31.823 0.244 0.000 1.058 115 V HN 0.174 nan 8.190 nan 0.000 0.440 116 T N 4.203 118.826 114.554 0.115 0.000 2.867 116 T HA 0.308 4.658 4.350 0.000 0.000 0.297 116 T C -0.162 174.655 174.700 0.195 0.000 0.989 116 T CA 0.700 62.853 62.100 0.087 0.000 1.159 116 T CB -0.311 68.517 68.868 -0.065 0.000 0.928 116 T HN 0.328 nan 8.240 nan 0.000 0.538 117 I N 3.505 124.129 120.570 0.090 0.000 2.355 117 I HA 0.248 4.418 4.170 0.000 0.000 0.288 117 I C -0.171 175.941 176.117 -0.008 0.000 0.999 117 I CA -0.723 60.560 61.300 -0.028 0.000 1.163 117 I CB 1.488 39.420 38.000 -0.114 0.000 1.316 117 I HN 0.491 nan 8.210 nan 0.000 0.454 118 D N 5.857 126.267 120.400 0.017 0.000 2.392 118 D HA 0.606 5.246 4.640 0.000 0.000 0.228 118 D C -0.204 176.079 176.300 -0.029 0.000 1.074 118 D CA -0.049 53.974 54.000 0.038 0.000 0.838 118 D CB 1.479 42.379 40.800 0.167 0.000 1.067 118 D HN 0.688 nan 8.370 nan 0.000 0.511 119 G N 2.002 110.783 108.800 -0.031 0.000 2.921 119 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 119 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 119 G C -1.279 173.609 174.900 -0.020 0.000 1.370 119 G CA -0.760 44.319 45.100 -0.036 0.000 0.847 119 G HN 0.247 nan 8.290 nan 0.000 0.532 120 K N -0.476 119.914 120.400 -0.016 0.000 2.565 120 K HA 0.690 5.010 4.320 0.000 0.000 0.249 120 K C -0.478 176.126 176.600 0.005 0.000 0.958 120 K CA -0.195 56.087 56.287 -0.010 0.000 0.806 120 K CB 1.869 34.355 32.500 -0.023 0.000 1.194 120 K HN 0.816 nan 8.250 nan 0.000 0.434 121 A N 1.979 124.811 122.820 0.020 0.000 2.312 121 A HA 0.771 5.091 4.320 0.000 0.000 0.328 121 A C -0.680 176.935 177.584 0.051 0.000 1.158 121 A CA -0.446 51.615 52.037 0.039 0.000 0.821 121 A CB 0.960 19.989 19.000 0.049 0.000 1.170 121 A HN 0.558 nan 8.150 nan 0.000 0.490 122 T N 1.255 115.854 114.554 0.075 0.000 2.812 122 T HA 0.567 4.917 4.350 0.000 0.000 0.282 122 T C -0.779 174.032 174.700 0.185 0.000 0.990 122 T CA -0.307 61.855 62.100 0.103 0.000 0.960 122 T CB 1.256 70.148 68.868 0.041 0.000 0.948 122 T HN 0.480 nan 8.240 nan 0.000 0.438 123 V N 2.078 122.096 119.914 0.173 0.000 2.735 123 V HA 0.931 5.051 4.120 0.000 0.000 0.310 123 V C -0.491 175.696 176.094 0.155 0.000 1.061 123 V CA -0.751 61.630 62.300 0.136 0.000 0.913 123 V CB 1.870 33.748 31.823 0.092 0.000 1.005 123 V HN 1.117 nan 8.190 nan 0.000 0.428 124 A N 4.165 126.979 122.820 -0.009 0.000 2.486 124 A HA 0.985 5.305 4.320 0.000 0.000 0.300 124 A C -1.571 175.952 177.584 -0.101 0.000 1.048 124 A CA -0.542 51.469 52.037 -0.045 0.000 0.696 124 A CB 1.872 20.832 19.000 -0.067 0.000 1.278 124 A HN 1.518 nan 8.150 nan 0.000 0.405 125 Y N -0.663 119.650 120.300 0.022 0.000 2.609 125 Y HA 0.782 5.332 4.550 0.000 0.000 0.336 125 Y C -1.591 174.452 175.900 0.237 0.000 1.129 125 Y CA -1.493 56.690 58.100 0.138 0.000 1.040 125 Y CB 1.065 39.558 38.460 0.056 0.000 1.310 125 Y HN 0.511 nan 8.280 nan 0.000 0.460 126 I N 3.906 124.634 120.570 0.263 0.000 2.354 126 I HA 0.373 4.543 4.170 0.000 0.000 0.286 126 I C -2.501 173.706 176.117 0.150 0.000 1.007 126 I CA -2.260 59.073 61.300 0.054 0.000 1.167 126 I CB 1.763 39.779 38.000 0.027 0.000 1.320 126 I HN 0.409 nan 8.210 nan 0.000 0.458 127 P HA 0.009 nan 4.420 nan 0.000 0.261 127 P C -0.003 177.377 177.300 0.134 0.000 1.183 127 P CA 0.263 63.489 63.100 0.209 0.000 0.761 127 P CB 0.980 32.745 31.700 0.109 0.000 0.785 128 K N 2.719 123.204 120.400 0.142 0.000 2.312 128 K HA 0.024 4.344 4.320 0.000 0.000 0.223 128 K C 0.758 177.399 176.600 0.068 0.000 1.043 128 K CA 0.485 56.823 56.287 0.084 0.000 0.981 128 K CB 0.046 32.590 32.500 0.073 0.000 1.142 128 K HN 0.267 nan 8.250 nan 0.000 0.463 129 D N 0.180 120.618 120.400 0.064 0.000 2.379 129 D HA 0.024 4.664 4.640 0.000 0.000 0.218 129 D C 0.377 176.711 176.300 0.057 0.000 1.006 129 D CA 0.362 54.392 54.000 0.050 0.000 0.893 129 D CB 0.735 41.556 40.800 0.036 0.000 1.019 129 D HN 0.236 nan 8.370 nan 0.000 0.503 130 S N -0.296 115.447 115.700 0.072 0.000 2.648 130 S HA 0.669 5.139 4.470 0.000 0.000 0.305 130 S C -0.437 174.237 174.600 0.123 0.000 1.094 130 S CA -0.747 57.497 58.200 0.073 0.000 0.983 130 S CB 2.697 65.924 63.200 0.045 0.000 1.101 130 S HN -0.168 nan 8.310 nan 0.000 0.514 131 V N 1.916 121.899 119.914 0.115 0.000 2.483 131 V HA 0.451 4.571 4.120 0.000 0.000 0.297 131 V C -0.186 175.974 176.094 0.109 0.000 1.027 131 V CA -0.744 61.663 62.300 0.178 0.000 0.855 131 V CB 1.411 33.321 31.823 0.145 0.000 0.995 131 V HN 0.965 nan 8.190 nan 0.000 0.424 132 I N 3.228 123.849 120.570 0.084 0.000 2.662 132 I HA 0.561 4.731 4.170 0.000 0.000 0.291 132 I C 1.123 177.269 176.117 0.048 0.000 1.046 132 I CA 0.031 61.335 61.300 0.006 0.000 1.361 132 I CB 1.154 39.082 38.000 -0.121 0.000 1.429 132 I HN 0.758 nan 8.210 nan 0.000 0.558 133 G N 6.461 115.275 108.800 0.023 0.000 2.334 133 G HA2 0.146 4.106 3.960 0.000 0.000 0.261 133 G HA3 0.146 4.106 3.960 0.000 0.000 0.261 133 G C 0.820 175.739 174.900 0.033 0.000 1.257 133 G CA -0.383 44.734 45.100 0.028 0.000 0.935 133 G HN 0.816 nan 8.290 nan 0.000 0.480 134 L N 2.558 123.813 121.223 0.053 0.000 2.010 134 L HA -0.282 4.058 4.340 0.000 0.000 0.219 134 L C 3.238 180.129 176.870 0.035 0.000 1.077 134 L CA 2.205 57.081 54.840 0.061 0.000 0.773 134 L CB -0.476 41.619 42.059 0.060 0.000 0.892 134 L HN 0.732 nan 8.230 nan 0.000 0.436 135 S N -1.054 114.656 115.700 0.017 0.000 2.442 135 S HA -0.153 4.317 4.470 0.000 0.000 0.236 135 S C 1.870 176.460 174.600 -0.016 0.000 1.007 135 S CA 0.695 58.895 58.200 0.002 0.000 0.965 135 S CB -0.242 62.955 63.200 -0.006 0.000 0.773 135 S HN 0.294 nan 8.310 nan 0.000 0.504 136 K N 1.588 121.975 120.400 -0.021 0.000 2.147 136 K HA 0.128 4.448 4.320 0.000 0.000 0.205 136 K C 1.968 178.537 176.600 -0.051 0.000 1.049 136 K CA 1.078 57.334 56.287 -0.051 0.000 0.936 136 K CB -0.758 31.714 32.500 -0.047 0.000 0.722 136 K HN 0.518 nan 8.250 nan 0.000 0.446 137 I N 1.588 122.148 120.570 -0.016 0.000 2.142 137 I HA -0.298 3.872 4.170 0.000 0.000 0.240 137 I C 1.984 178.107 176.117 0.011 0.000 1.078 137 I CA 1.134 62.436 61.300 0.003 0.000 1.343 137 I CB -0.422 37.603 38.000 0.041 0.000 1.046 137 I HN 0.242 nan 8.210 nan 0.000 0.405 138 N N 1.000 119.706 118.700 0.010 0.000 2.094 138 N HA -0.200 4.540 4.740 0.000 0.000 0.191 138 N C 1.911 177.416 175.510 -0.010 0.000 1.023 138 N CA 1.284 54.340 53.050 0.009 0.000 0.857 138 N CB -0.239 38.251 38.487 0.004 0.000 1.013 138 N HN 0.437 nan 8.380 nan 0.000 0.426 139 R N 0.611 121.086 120.500 -0.042 0.000 2.148 139 R HA 0.064 4.404 4.340 0.000 0.000 0.227 139 R C 2.175 178.407 176.300 -0.113 0.000 1.103 139 R CA 0.637 56.687 56.100 -0.084 0.000 0.983 139 R CB -0.111 30.114 30.300 -0.125 0.000 0.874 139 R HN 0.291 nan 8.270 nan 0.000 0.451 140 I N 0.132 120.646 120.570 -0.094 0.000 2.333 140 I HA -0.189 3.981 4.170 0.000 0.000 0.246 140 I C 2.200 178.402 176.117 0.142 0.000 1.106 140 I CA 0.742 62.005 61.300 -0.062 0.000 1.411 140 I CB -0.110 37.901 38.000 0.019 0.000 1.082 140 I HN -0.068 nan 8.210 nan 0.000 0.420 141 V N 0.585 120.572 119.914 0.122 0.000 2.252 141 V HA -0.319 3.801 4.120 0.000 0.000 0.249 141 V C 2.461 178.628 176.094 0.122 0.000 1.056 141 V CA 1.763 64.151 62.300 0.147 0.000 1.022 141 V CB -0.691 31.182 31.823 0.083 0.000 0.641 141 V HN 0.463 nan 8.190 nan 0.000 0.445 142 Q N -1.378 118.454 119.800 0.053 0.000 2.291 142 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 142 Q C 1.973 177.965 176.000 -0.014 0.000 0.970 142 Q CA 1.357 57.170 55.803 0.016 0.000 0.876 142 Q CB -0.400 28.333 28.738 -0.009 0.000 0.935 142 Q HN 0.716 nan 8.270 nan 0.000 0.455 143 F N 0.229 120.059 119.950 -0.201 0.000 2.060 143 F HA -0.197 4.330 4.527 0.000 0.000 0.295 143 F C 1.615 177.213 175.800 -0.337 0.000 1.120 143 F CA 1.303 59.075 58.000 -0.380 0.000 1.205 143 F CB -0.443 38.133 39.000 -0.707 0.000 0.986 143 F HN -0.050 nan 8.300 nan 0.000 0.470 144 F N 0.492 120.356 119.950 -0.143 0.000 2.325 144 F HA 0.073 4.600 4.527 0.000 0.000 0.299 144 F C 2.501 178.222 175.800 -0.132 0.000 1.090 144 F CA 0.845 58.733 58.000 -0.187 0.000 1.392 144 F CB -1.402 37.610 39.000 0.020 0.000 1.053 144 F HN 0.088 nan 8.300 nan 0.000 0.521 145 A N -0.833 122.030 122.820 0.073 0.000 1.969 145 A HA -0.116 4.204 4.320 0.000 0.000 0.218 145 A C 1.490 179.069 177.584 -0.009 0.000 1.169 145 A CA 0.877 52.938 52.037 0.041 0.000 0.635 145 A CB -0.442 18.578 19.000 0.034 0.000 0.810 145 A HN 0.163 nan 8.150 nan 0.000 0.445 146 Q N 0.905 120.654 119.800 -0.085 0.000 3.254 146 Q HA 0.325 4.665 4.340 0.000 0.000 0.315 146 Q C -0.515 175.472 176.000 -0.021 0.000 1.405 146 Q CA 0.436 56.193 55.803 -0.076 0.000 0.966 146 Q CB -0.346 28.314 28.738 -0.130 0.000 1.706 146 Q HN 0.599 nan 8.270 nan 0.000 0.525 147 R N -0.049 120.496 120.500 0.076 0.000 2.716 147 R HA 0.419 4.759 4.340 0.000 0.000 0.271 147 R C -2.897 173.426 176.300 0.039 0.000 1.028 147 R CA -2.073 54.065 56.100 0.063 0.000 0.883 147 R CB 1.233 31.493 30.300 -0.067 0.000 1.250 147 R HN -0.023 nan 8.270 nan 0.000 0.465 148 P HA 0.081 nan 4.420 nan 0.000 0.276 148 P C -0.822 176.461 177.300 -0.029 0.000 1.264 148 P CA 0.065 63.048 63.100 -0.194 0.000 0.769 148 P CB 0.780 32.262 31.700 -0.363 0.000 0.840 149 Q N 1.594 121.426 119.800 0.052 0.000 2.576 149 Q HA 0.664 5.004 4.340 0.000 0.000 0.249 149 Q C -0.844 175.212 176.000 0.093 0.000 1.041 149 Q CA -0.867 54.978 55.803 0.069 0.000 0.928 149 Q CB 1.974 30.761 28.738 0.081 0.000 1.302 149 Q HN 0.066 nan 8.270 nan 0.000 0.504 150 V N 1.490 121.455 119.914 0.086 0.000 2.555 150 V HA 0.074 4.194 4.120 0.000 0.000 0.283 150 V C 0.937 177.082 176.094 0.086 0.000 1.020 150 V CA -0.414 61.936 62.300 0.083 0.000 0.883 150 V CB 1.436 33.285 31.823 0.043 0.000 1.030 150 V HN 0.770 nan 8.190 nan 0.000 0.448 151 Q N 2.347 122.228 119.800 0.135 0.000 2.142 151 Q HA -0.304 4.036 4.340 0.000 0.000 0.213 151 Q C 1.647 177.688 176.000 0.069 0.000 1.004 151 Q CA 2.839 58.716 55.803 0.123 0.000 0.883 151 Q CB 0.275 29.135 28.738 0.202 0.000 0.939 151 Q HN 0.883 nan 8.270 nan 0.000 0.413 152 E N -0.312 119.919 120.200 0.051 0.000 2.118 152 E HA -0.207 4.143 4.350 0.000 0.000 0.195 152 E C 1.855 178.461 176.600 0.012 0.000 0.992 152 E CA 1.407 57.824 56.400 0.027 0.000 0.804 152 E CB -0.164 29.546 29.700 0.016 0.000 0.741 152 E HN 0.282 nan 8.360 nan 0.000 0.458 153 R N 0.200 120.706 120.500 0.011 0.000 2.080 153 R HA -0.032 4.308 4.340 0.000 0.000 0.222 153 R C 2.192 178.477 176.300 -0.024 0.000 1.107 153 R CA 0.578 56.673 56.100 -0.008 0.000 0.980 153 R CB -0.272 30.028 30.300 0.001 0.000 0.879 153 R HN 0.221 nan 8.270 nan 0.000 0.439 154 L N 1.508 122.733 121.223 0.004 0.000 2.043 154 L HA -0.168 4.172 4.340 0.000 0.000 0.212 154 L C 1.783 178.636 176.870 -0.029 0.000 1.075 154 L CA 2.257 57.099 54.840 0.003 0.000 0.752 154 L CB -1.024 41.067 42.059 0.053 0.000 0.891 154 L HN 0.189 nan 8.230 nan 0.000 0.432 155 T N -0.622 113.927 114.554 -0.009 0.000 2.708 155 T HA -0.181 4.169 4.350 0.000 0.000 0.266 155 T C 1.822 176.488 174.700 -0.057 0.000 1.037 155 T CA 1.430 63.521 62.100 -0.014 0.000 1.146 155 T CB -0.257 68.616 68.868 0.009 0.000 0.865 155 T HN 0.411 nan 8.240 nan 0.000 0.435 156 Q N 1.356 121.119 119.800 -0.062 0.000 2.061 156 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 156 Q C 2.507 178.419 176.000 -0.146 0.000 0.984 156 Q CA 1.558 57.312 55.803 -0.082 0.000 0.846 156 Q CB -0.455 28.245 28.738 -0.064 0.000 0.902 156 Q HN 0.698 nan 8.270 nan 0.000 0.421 157 Q N 0.097 119.760 119.800 -0.230 0.000 2.030 157 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 157 Q C 2.223 177.915 176.000 -0.512 0.000 0.986 157 Q CA 1.095 56.615 55.803 -0.472 0.000 0.843 157 Q CB -0.221 28.058 28.738 -0.764 0.000 0.904 157 Q HN 0.389 nan 8.270 nan 0.000 0.420 158 I N 0.650 121.015 120.570 -0.341 0.000 2.423 158 I HA -0.241 3.929 4.170 0.000 0.000 0.254 158 I C 2.312 178.394 176.117 -0.058 0.000 1.151 158 I CA 0.900 62.136 61.300 -0.105 0.000 1.421 158 I CB -0.583 37.426 38.000 0.014 0.000 1.079 158 I HN 0.229 nan 8.210 nan 0.000 0.431 159 L N 1.008 122.177 121.223 -0.090 0.000 2.022 159 L HA -0.093 4.247 4.340 0.000 0.000 0.204 159 L C 2.424 179.264 176.870 -0.051 0.000 1.076 159 L CA 1.626 56.424 54.840 -0.070 0.000 0.749 159 L CB -0.476 41.537 42.059 -0.077 0.000 0.903 159 L HN -0.058 nan 8.230 nan 0.000 0.439 160 I N 0.679 121.210 120.570 -0.066 0.000 2.087 160 I HA -0.348 3.822 4.170 0.000 0.000 0.240 160 I C 2.773 178.891 176.117 0.001 0.000 1.054 160 I CA 1.781 63.057 61.300 -0.041 0.000 1.311 160 I CB -2.132 35.831 38.000 -0.061 0.000 1.024 160 I HN 0.401 nan 8.210 nan 0.000 0.402 161 A N 0.738 123.571 122.820 0.022 0.000 1.892 161 A HA -0.210 4.110 4.320 0.000 0.000 0.218 161 A C 2.475 180.139 177.584 0.135 0.000 1.188 161 A CA 1.730 53.866 52.037 0.164 0.000 0.631 161 A CB -1.026 18.212 19.000 0.397 0.000 0.822 161 A HN 0.443 nan 8.150 nan 0.000 0.447 162 L N -1.023 120.248 121.223 0.080 0.000 2.093 162 L HA -0.244 4.096 4.340 0.000 0.000 0.208 162 L C 2.944 179.802 176.870 -0.019 0.000 1.085 162 L CA 1.473 56.323 54.840 0.017 0.000 0.755 162 L CB -0.429 41.617 42.059 -0.021 0.000 0.904 162 L HN 0.526 nan 8.230 nan 0.000 0.435 163 Q N -0.966 118.831 119.800 -0.004 0.000 2.050 163 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 163 Q C 2.128 178.132 176.000 0.006 0.000 0.980 163 Q CA 2.084 57.888 55.803 0.001 0.000 0.840 163 Q CB -0.222 28.518 28.738 0.005 0.000 0.898 163 Q HN 0.484 nan 8.270 nan 0.000 0.424 164 T N 1.787 116.351 114.554 0.017 0.000 2.622 164 T HA -0.157 4.193 4.350 0.000 0.000 0.266 164 T C 1.911 176.621 174.700 0.018 0.000 1.047 164 T CA 1.156 63.267 62.100 0.019 0.000 1.159 164 T CB -0.410 68.476 68.868 0.030 0.000 0.863 164 T HN 0.180 nan 8.240 nan 0.000 0.422 165 L N 0.263 121.505 121.223 0.032 0.000 2.079 165 L HA -0.088 4.252 4.340 0.000 0.000 0.210 165 L C 2.407 179.267 176.870 -0.016 0.000 1.081 165 L CA 1.201 56.055 54.840 0.023 0.000 0.752 165 L CB -0.590 41.499 42.059 0.049 0.000 0.896 165 L HN 0.263 nan 8.230 nan 0.000 0.433 166 L N -1.026 120.169 121.223 -0.045 0.000 2.307 166 L HA 0.143 4.483 4.340 0.000 0.000 0.211 166 L C 1.488 178.357 176.870 -0.002 0.000 1.099 166 L CA 0.652 55.454 54.840 -0.064 0.000 0.816 166 L CB -0.329 41.640 42.059 -0.150 0.000 0.952 166 L HN 0.431 nan 8.230 nan 0.000 0.455 167 G N 0.573 109.378 108.800 0.008 0.000 2.149 167 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 167 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 167 G C 0.073 174.994 174.900 0.035 0.000 1.018 167 G CA 0.204 45.317 45.100 0.020 0.000 0.728 167 G HN 0.290 nan 8.290 nan 0.000 0.508 168 T N -0.610 113.971 114.554 0.044 0.000 2.923 168 T HA 0.462 4.812 4.350 0.000 0.000 0.311 168 T C 0.602 175.341 174.700 0.065 0.000 1.183 168 T CA -0.650 61.488 62.100 0.064 0.000 1.020 168 T CB 1.489 70.421 68.868 0.106 0.000 1.165 168 T HN -0.001 nan 8.240 nan 0.000 0.482 169 N N 1.248 119.984 118.700 0.061 0.000 2.463 169 N HA -0.020 4.720 4.740 0.000 0.000 0.181 169 N C 0.031 175.607 175.510 0.111 0.000 1.078 169 N CA 0.228 53.313 53.050 0.060 0.000 0.902 169 N CB 0.049 38.559 38.487 0.039 0.000 0.970 169 N HN 0.419 nan 8.380 nan 0.000 0.451 170 N N 1.460 120.251 118.700 0.150 0.000 2.892 170 N HA 0.061 4.801 4.740 0.000 0.000 0.300 170 N C -0.774 174.998 175.510 0.436 0.000 1.211 170 N CA 0.269 53.488 53.050 0.283 0.000 1.158 170 N CB 0.191 38.776 38.487 0.162 0.000 1.455 170 N HN -0.078 nan 8.380 nan 0.000 0.524 171 V N -0.028 120.036 119.914 0.250 0.000 2.760 171 V HA 0.780 4.900 4.120 0.000 0.000 0.309 171 V C -0.353 175.464 176.094 -0.460 0.000 1.077 171 V CA -1.170 61.096 62.300 -0.056 0.000 0.910 171 V CB 1.987 33.798 31.823 -0.019 0.000 1.008 171 V HN 0.392 nan 8.190 nan 0.000 0.424 172 A N 3.650 125.893 122.820 -0.963 0.000 2.355 172 A HA 0.943 5.263 4.320 0.000 0.000 0.317 172 A C -1.245 175.958 177.584 -0.635 0.000 1.094 172 A CA -0.626 50.705 52.037 -1.176 0.000 0.764 172 A CB 1.955 19.370 19.000 -2.641 0.000 1.230 172 A HN 0.768 nan 8.150 nan 0.000 0.448 173 V N 1.508 121.232 119.914 -0.317 0.000 2.569 173 V HA 0.627 4.747 4.120 0.000 0.000 0.301 173 V C -0.095 176.054 176.094 0.091 0.000 1.044 173 V CA -0.374 61.896 62.300 -0.050 0.000 0.874 173 V CB 1.726 33.521 31.823 -0.046 0.000 1.002 173 V HN 0.940 nan 8.190 nan 0.000 0.424 174 S N 5.486 121.309 115.700 0.205 0.000 2.513 174 S HA 0.823 5.293 4.470 0.000 0.000 0.299 174 S C -0.968 173.684 174.600 0.086 0.000 1.087 174 S CA -0.500 57.800 58.200 0.167 0.000 1.012 174 S CB 1.080 64.393 63.200 0.189 0.000 1.044 174 S HN 0.572 nan 8.310 nan 0.000 0.485 175 I N 3.424 124.030 120.570 0.059 0.000 2.468 175 I HA 0.278 4.448 4.170 0.000 0.000 0.284 175 I C -1.074 175.059 176.117 0.027 0.000 1.038 175 I CA -0.602 60.722 61.300 0.040 0.000 1.083 175 I CB 1.921 39.947 38.000 0.044 0.000 1.223 175 I HN 0.578 nan 8.210 nan 0.000 0.443 176 D N 5.386 125.791 120.400 0.008 0.000 2.225 176 D HA 0.722 5.362 4.640 0.000 0.000 0.248 176 D C -0.602 175.691 176.300 -0.012 0.000 1.096 176 D CA 0.063 54.063 54.000 -0.001 0.000 0.863 176 D CB 1.280 42.071 40.800 -0.015 0.000 1.156 176 D HN 0.674 nan 8.370 nan 0.000 0.450 177 A N 2.503 125.313 122.820 -0.016 0.000 2.606 177 A HA 0.594 4.914 4.320 0.000 0.000 0.293 177 A C -1.558 175.968 177.584 -0.097 0.000 1.082 177 A CA -0.702 51.290 52.037 -0.075 0.000 0.685 177 A CB 1.603 20.521 19.000 -0.136 0.000 1.284 177 A HN 0.385 nan 8.150 nan 0.000 0.408 178 V N 2.841 122.658 119.914 -0.162 0.000 2.417 178 V HA 0.391 4.511 4.120 0.000 0.000 0.291 178 V C -0.613 175.301 176.094 -0.299 0.000 1.024 178 V CA -0.494 61.690 62.300 -0.194 0.000 0.861 178 V CB 1.367 33.050 31.823 -0.234 0.000 0.985 178 V HN 0.854 nan 8.190 nan 0.000 0.436 179 H N 4.818 123.792 119.070 -0.160 0.000 2.519 179 H HA 0.254 4.810 4.556 0.000 0.000 0.316 179 H C -0.401 174.817 175.328 -0.184 0.000 1.065 179 H CA -0.105 55.893 56.048 -0.084 0.000 1.264 179 H CB 1.396 31.147 29.762 -0.018 0.000 1.413 179 H HN 0.663 nan 8.280 nan 0.000 0.465 180 Y N 0.891 121.249 120.300 0.097 0.000 2.529 180 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 180 Y C 2.276 178.192 175.900 0.027 0.000 1.177 180 Y CA 0.159 58.290 58.100 0.051 0.000 1.305 180 Y CB 0.157 38.635 38.460 0.030 0.000 1.047 180 Y HN 0.620 nan 8.280 nan 0.000 0.522 181 C N -3.825 115.553 119.300 0.130 0.000 2.697 181 C HA 0.284 4.744 4.460 0.000 0.000 0.267 181 C C 1.669 176.620 174.990 -0.065 0.000 1.278 181 C CA -0.267 58.724 59.018 -0.043 0.000 1.708 181 C CB -1.156 26.586 27.740 0.003 0.000 1.860 181 C HN 0.244 nan 8.230 nan 0.000 0.589 182 V N 0.525 120.437 119.914 -0.002 0.000 3.359 182 V HA 0.120 4.240 4.120 0.000 0.000 0.245 182 V C 2.496 178.568 176.094 -0.037 0.000 1.247 182 V CA 1.330 63.617 62.300 -0.021 0.000 1.145 182 V CB 0.024 31.844 31.823 -0.004 0.000 0.906 182 V HN 0.544 nan 8.190 nan 0.000 0.464 183 K N 1.171 121.533 120.400 -0.064 0.000 2.190 183 K HA 0.222 4.542 4.320 0.000 0.000 0.202 183 K C 1.563 178.174 176.600 0.018 0.000 1.045 183 K CA 1.092 57.330 56.287 -0.083 0.000 0.976 183 K CB 0.113 32.443 32.500 -0.283 0.000 0.849 183 K HN 0.313 nan 8.250 nan 0.000 0.468 184 A N 1.344 124.234 122.820 0.117 0.000 2.507 184 A HA 0.272 4.592 4.320 0.000 0.000 0.270 184 A C 0.206 177.833 177.584 0.072 0.000 1.318 184 A CA -0.378 51.749 52.037 0.150 0.000 0.924 184 A CB -0.074 19.093 19.000 0.278 0.000 1.061 184 A HN 0.254 nan 8.150 nan 0.000 0.516 185 R N -3.062 117.454 120.500 0.027 0.000 2.756 185 R HA 0.461 4.801 4.340 0.000 0.000 0.273 185 R C 1.010 177.293 176.300 -0.028 0.000 1.030 185 R CA -0.051 56.042 56.100 -0.012 0.000 0.887 185 R CB 0.104 30.370 30.300 -0.058 0.000 1.274 185 R HN 0.711 nan 8.270 nan 0.000 0.461 186 G N 1.871 110.650 108.800 -0.034 0.000 2.700 186 G HA2 -0.424 3.536 3.960 0.000 0.000 0.350 186 G HA3 -0.424 3.536 3.960 0.000 0.000 0.350 186 G C 0.806 175.699 174.900 -0.011 0.000 1.250 186 G CA 1.114 46.200 45.100 -0.022 0.000 0.978 186 G HN 0.606 nan 8.290 nan 0.000 0.551 187 I N 1.764 122.327 120.570 -0.012 0.000 2.399 187 I HA -0.078 4.092 4.170 0.000 0.000 0.254 187 I C 1.764 177.877 176.117 -0.007 0.000 1.146 187 I CA 2.046 63.341 61.300 -0.008 0.000 1.412 187 I CB -0.388 37.607 38.000 -0.009 0.000 1.076 187 I HN 0.537 nan 8.210 nan 0.000 0.432 188 R N 1.189 121.683 120.500 -0.010 0.000 3.336 188 R HA -0.205 4.135 4.340 0.000 0.000 0.260 188 R C -0.245 176.050 176.300 -0.010 0.000 1.032 188 R CA 0.727 56.824 56.100 -0.005 0.000 0.693 188 R CB -2.232 28.070 30.300 0.004 0.000 1.134 188 R HN 0.482 nan 8.270 nan 0.000 0.433 189 D N -0.343 120.045 120.400 -0.019 0.000 2.348 189 D HA 0.258 4.898 4.640 0.000 0.000 0.253 189 D C 0.831 177.110 176.300 -0.035 0.000 1.161 189 D CA 0.678 54.665 54.000 -0.022 0.000 0.876 189 D CB 1.196 41.982 40.800 -0.023 0.000 1.160 189 D HN 0.372 nan 8.370 nan 0.000 0.459 190 A N 2.670 125.475 122.820 -0.026 0.000 2.169 190 A HA -0.006 4.314 4.320 0.000 0.000 0.210 190 A C 1.685 179.247 177.584 -0.036 0.000 1.168 190 A CA 0.886 52.904 52.037 -0.031 0.000 0.813 190 A CB 0.077 19.073 19.000 -0.007 0.000 0.861 190 A HN 0.628 nan 8.150 nan 0.000 0.481 191 T N -2.297 112.241 114.554 -0.027 0.000 2.990 191 T HA 0.144 4.494 4.350 0.000 0.000 0.249 191 T C 1.145 175.831 174.700 -0.024 0.000 1.039 191 T CA 0.630 62.717 62.100 -0.021 0.000 1.036 191 T CB -0.629 68.233 68.868 -0.010 0.000 0.994 191 T HN 0.481 nan 8.240 nan 0.000 0.489 192 S N 1.352 117.036 115.700 -0.026 0.000 2.593 192 S HA 0.687 5.157 4.470 0.000 0.000 0.269 192 S C -0.125 174.463 174.600 -0.020 0.000 1.334 192 S CA -0.406 57.783 58.200 -0.018 0.000 1.015 192 S CB 0.900 64.092 63.200 -0.013 0.000 0.912 192 S HN 1.005 nan 8.310 nan 0.000 0.541 193 A N 1.527 124.347 122.820 -0.001 0.000 2.517 193 A HA 0.661 4.981 4.320 0.000 0.000 0.297 193 A C -0.261 177.346 177.584 0.039 0.000 1.050 193 A CA -0.868 51.177 52.037 0.013 0.000 0.694 193 A CB 1.319 20.316 19.000 -0.005 0.000 1.277 193 A HN 0.807 nan 8.150 nan 0.000 0.400 194 T N 1.880 116.485 114.554 0.085 0.000 2.875 194 T HA 0.668 5.018 4.350 0.000 0.000 0.284 194 T C -0.187 174.554 174.700 0.068 0.000 0.995 194 T CA -0.045 62.108 62.100 0.088 0.000 1.060 194 T CB 1.217 70.175 68.868 0.150 0.000 0.967 194 T HN 0.609 nan 8.240 nan 0.000 0.476 195 T N 2.809 117.392 114.554 0.049 0.000 2.879 195 T HA 0.639 4.989 4.350 0.000 0.000 0.290 195 T C -0.128 174.599 174.700 0.044 0.000 0.993 195 T CA -0.853 61.271 62.100 0.039 0.000 0.975 195 T CB 1.369 70.249 68.868 0.020 0.000 0.981 195 T HN 0.789 nan 8.240 nan 0.000 0.439 196 T N -0.217 114.368 114.554 0.051 0.000 2.907 196 T HA 0.886 5.237 4.350 0.000 0.000 0.292 196 T C -0.354 174.381 174.700 0.059 0.000 1.043 196 T CA -0.891 61.239 62.100 0.051 0.000 1.003 196 T CB 1.946 70.845 68.868 0.051 0.000 1.084 196 T HN 0.661 nan 8.240 nan 0.000 0.483 197 T N -1.298 113.292 114.554 0.061 0.000 2.900 197 T HA 0.740 5.090 4.350 0.000 0.000 0.303 197 T C -0.965 173.761 174.700 0.043 0.000 1.142 197 T CA -0.831 61.318 62.100 0.081 0.000 1.007 197 T CB 1.743 70.695 68.868 0.140 0.000 1.156 197 T HN 0.654 nan 8.240 nan 0.000 0.490 198 S N 1.598 117.304 115.700 0.010 0.000 2.672 198 S HA 0.590 5.060 4.470 0.000 0.000 0.291 198 S C -0.811 173.740 174.600 -0.081 0.000 1.145 198 S CA -0.817 57.367 58.200 -0.027 0.000 1.013 198 S CB 0.665 63.841 63.200 -0.040 0.000 1.017 198 S HN 0.692 nan 8.310 nan 0.000 0.487 199 L N 2.567 123.760 121.223 -0.050 0.000 2.322 199 L HA 0.771 5.111 4.340 0.000 0.000 0.281 199 L C 0.671 177.538 176.870 -0.005 0.000 1.014 199 L CA -0.726 54.080 54.840 -0.057 0.000 0.815 199 L CB 1.627 43.697 42.059 0.020 0.000 1.247 199 L HN 0.738 nan 8.230 nan 0.000 0.421 200 G N 0.669 109.486 108.800 0.028 0.000 2.400 200 G HA2 0.523 4.483 3.960 0.000 0.000 0.333 200 G HA3 0.523 4.483 3.960 0.000 0.000 0.333 200 G C 0.541 175.523 174.900 0.136 0.000 1.143 200 G CA 0.152 45.294 45.100 0.071 0.000 0.914 200 G HN 0.872 nan 8.290 nan 0.000 0.480 201 G N 0.695 109.536 108.800 0.068 0.000 2.678 201 G HA2 -0.395 3.565 3.960 0.000 0.000 0.362 201 G HA3 -0.395 3.565 3.960 0.000 0.000 0.362 201 G C 1.582 176.485 174.900 0.005 0.000 1.169 201 G CA 1.134 46.256 45.100 0.036 0.000 0.933 201 G HN 0.890 nan 8.290 nan 0.000 0.587 202 L N -0.610 120.577 121.223 -0.060 0.000 2.043 202 L HA -0.075 4.265 4.340 0.000 0.000 0.212 202 L C 2.905 179.651 176.870 -0.205 0.000 1.075 202 L CA 1.866 56.598 54.840 -0.179 0.000 0.752 202 L CB -0.567 41.300 42.059 -0.320 0.000 0.891 202 L HN 0.386 nan 8.230 nan 0.000 0.432 203 F N -0.047 119.857 119.950 -0.077 0.000 2.529 203 F HA -0.191 4.336 4.527 0.000 0.000 0.297 203 F C 2.381 178.128 175.800 -0.089 0.000 1.114 203 F CA 1.243 59.179 58.000 -0.106 0.000 1.467 203 F CB -0.353 38.519 39.000 -0.213 0.000 1.096 203 F HN 0.065 nan 8.300 nan 0.000 0.586 204 K N -0.414 120.022 120.400 0.059 0.000 2.363 204 K HA -0.020 4.300 4.320 0.000 0.000 0.215 204 K C 2.363 178.951 176.600 -0.020 0.000 1.179 204 K CA 0.835 57.134 56.287 0.020 0.000 0.856 204 K CB -0.129 32.387 32.500 0.025 0.000 1.371 204 K HN 0.096 nan 8.250 nan 0.000 0.455 205 S N 0.226 115.910 115.700 -0.026 0.000 2.368 205 S HA -0.070 4.400 4.470 0.000 0.000 0.225 205 S C 1.209 175.778 174.600 -0.051 0.000 1.030 205 S CA 0.865 59.044 58.200 -0.034 0.000 0.999 205 S CB -0.272 62.910 63.200 -0.031 0.000 0.844 205 S HN 0.131 nan 8.310 nan 0.000 0.459 206 S N 1.089 116.743 115.700 -0.077 0.000 2.399 206 S HA 0.322 4.792 4.470 0.000 0.000 0.301 206 S C 0.742 175.286 174.600 -0.094 0.000 1.093 206 S CA -0.644 57.505 58.200 -0.084 0.000 1.077 206 S CB 1.120 64.254 63.200 -0.111 0.000 0.980 206 S HN 0.480 nan 8.310 nan 0.000 0.494 207 Q N 4.751 124.506 119.800 -0.075 0.000 2.181 207 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 207 Q C 1.686 177.644 176.000 -0.070 0.000 0.980 207 Q CA 2.389 58.131 55.803 -0.102 0.000 0.862 207 Q CB -0.246 28.483 28.738 -0.015 0.000 0.905 207 Q HN 0.858 nan 8.270 nan 0.000 0.429 208 N N -1.341 117.344 118.700 -0.025 0.000 2.022 208 N HA -0.144 4.596 4.740 0.000 0.000 0.194 208 N C 1.443 176.954 175.510 0.001 0.000 1.057 208 N CA 2.568 55.625 53.050 0.011 0.000 0.849 208 N CB -0.776 37.706 38.487 -0.009 0.000 1.044 208 N HN 0.193 nan 8.380 nan 0.000 0.424 209 T N 0.483 114.997 114.554 -0.067 0.000 2.759 209 T HA -0.160 4.190 4.350 0.000 0.000 0.269 209 T C 1.810 176.504 174.700 -0.010 0.000 1.042 209 T CA 1.196 63.231 62.100 -0.108 0.000 1.140 209 T CB -0.368 68.308 68.868 -0.320 0.000 0.864 209 T HN 0.309 nan 8.240 nan 0.000 0.455 210 R N 0.295 120.770 120.500 -0.042 0.000 2.094 210 R HA -0.193 4.147 4.340 0.000 0.000 0.239 210 R C 2.146 178.531 176.300 0.141 0.000 1.137 210 R CA 2.128 58.251 56.100 0.038 0.000 0.943 210 R CB -0.415 29.775 30.300 -0.183 0.000 0.850 210 R HN 0.593 nan 8.270 nan 0.000 0.433 211 H N -0.618 118.546 119.070 0.158 0.000 2.462 211 H HA 0.001 4.557 4.556 0.000 0.000 0.292 211 H C 1.921 177.329 175.328 0.133 0.000 1.049 211 H CA 1.055 57.181 56.048 0.130 0.000 1.334 211 H CB 0.181 29.987 29.762 0.074 0.000 1.404 211 H HN 0.432 nan 8.280 nan 0.000 0.544 212 E N 0.090 120.438 120.200 0.247 0.000 2.209 212 E HA -0.191 4.160 4.350 0.000 0.000 0.196 212 E C 1.368 178.120 176.600 0.253 0.000 0.993 212 E CA 0.877 57.396 56.400 0.199 0.000 0.819 212 E CB 0.014 29.805 29.700 0.152 0.000 0.745 212 E HN 0.414 nan 8.360 nan 0.000 0.477 213 F N 0.693 120.763 119.950 0.200 0.000 2.123 213 F HA -0.018 4.509 4.527 0.000 0.000 0.289 213 F C 1.825 177.702 175.800 0.128 0.000 1.099 213 F CA 0.902 59.026 58.000 0.206 0.000 1.234 213 F CB -0.276 38.910 39.000 0.311 0.000 1.034 213 F HN -0.133 nan 8.300 nan 0.000 0.479 214 L N 0.597 121.859 121.223 0.064 0.000 2.127 214 L HA -0.206 4.134 4.340 0.000 0.000 0.211 214 L C 2.688 179.494 176.870 -0.107 0.000 1.089 214 L CA 1.549 56.343 54.840 -0.076 0.000 0.757 214 L CB -0.791 41.378 42.059 0.184 0.000 0.899 214 L HN 0.204 nan 8.230 nan 0.000 0.434 215 R N 0.723 121.214 120.500 -0.014 0.000 2.148 215 R HA -0.081 4.259 4.340 0.000 0.000 0.223 215 R C 1.946 178.207 176.300 -0.065 0.000 1.088 215 R CA 1.190 57.277 56.100 -0.023 0.000 0.985 215 R CB -0.027 30.295 30.300 0.036 0.000 0.880 215 R HN 0.316 nan 8.270 nan 0.000 0.451 216 A N 0.710 123.477 122.820 -0.088 0.000 2.275 216 A HA 0.220 4.540 4.320 0.000 0.000 0.212 216 A C 0.545 177.990 177.584 -0.232 0.000 1.201 216 A CA -0.204 51.815 52.037 -0.030 0.000 0.843 216 A CB 0.310 19.337 19.000 0.044 0.000 0.873 216 A HN 0.084 nan 8.150 nan 0.000 0.492 217 V N 0.370 120.026 119.914 -0.430 0.000 2.953 217 V HA 0.405 4.525 4.120 0.000 0.000 0.304 217 V C 0.685 176.491 176.094 -0.479 0.000 1.073 217 V CA -0.788 61.225 62.300 -0.479 0.000 1.064 217 V CB 0.800 32.295 31.823 -0.548 0.000 1.047 217 V HN 0.630 nan 8.190 nan 0.000 0.478 218 R N 2.743 123.024 120.500 -0.365 0.000 2.022 218 R HA -0.124 4.216 4.340 0.000 0.000 0.372 218 R C -1.327 174.690 176.300 -0.471 0.000 1.161 218 R CA 0.356 56.276 56.100 -0.299 0.000 0.928 218 R CB -1.407 28.763 30.300 -0.217 0.000 2.817 218 R HN 0.986 nan 8.270 nan 0.000 0.489 219 H N 2.139 121.203 119.070 -0.010 0.000 2.961 219 H HA 0.397 4.953 4.556 0.000 0.000 0.371 219 H C -0.715 174.645 175.328 0.053 0.000 1.190 219 H CA -0.558 55.503 56.048 0.022 0.000 1.138 219 H CB 1.737 31.503 29.762 0.007 0.000 1.816 219 H HN 0.461 nan 8.280 nan 0.000 0.551 220 H N 2.729 121.883 119.070 0.139 0.000 2.646 220 H HA 0.234 4.790 4.556 0.000 0.000 0.328 220 H C -0.206 175.149 175.328 0.044 0.000 0.998 220 H CA -0.309 55.779 56.048 0.066 0.000 1.225 220 H CB 0.369 30.157 29.762 0.044 0.000 1.457 220 H HN 0.766 nan 8.280 nan 0.000 0.505 221 N N 0.000 118.779 118.700 0.131 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.125 53.050 0.126 0.000 0.885 221 N CB 0.000 38.632 38.487 0.241 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667