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 1kn4_1_H DATA FIRST_RESID 1 DATA SEQUENCE EMQLQQSGAE LLRPGTSVKL ScKTSGYIFT SYWIHWVKQR SGQGLEWIAR DATA SEQUENCE IPGTGSTYYN EKFKGKATLT ADKSSSTAYM QLKSEDSAVY FcTRWGFIPM DATA SEQUENCE DYWGQGTLVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK IEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.511 176.600 -0.149 0.000 1.382 1 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 2 M N 2.816 122.215 119.600 -0.335 0.000 2.146 2 M HA 0.273 4.753 4.480 -0.000 0.000 0.352 2 M C -0.905 175.146 176.300 -0.416 0.000 1.343 2 M CA 0.457 55.466 55.300 -0.485 0.000 1.115 2 M CB 0.118 32.061 32.600 -1.094 0.000 1.657 2 M HN 0.658 nan 8.290 nan 0.000 0.471 3 Q N 3.988 123.694 119.800 -0.157 0.000 2.359 3 Q HA 0.628 4.968 4.340 -0.000 0.000 0.274 3 Q C -1.758 174.250 176.000 0.013 0.000 1.074 3 Q CA -0.850 54.917 55.803 -0.059 0.000 0.810 3 Q CB 2.949 31.667 28.738 -0.033 0.000 1.342 3 Q HN 0.609 nan 8.270 nan 0.000 0.427 4 L N 2.310 123.560 121.223 0.046 0.000 2.372 4 L HA 0.394 4.734 4.340 -0.000 0.000 0.274 4 L C -1.063 175.836 176.870 0.049 0.000 0.988 4 L CA -0.239 54.633 54.840 0.054 0.000 0.833 4 L CB 1.891 43.993 42.059 0.071 0.000 1.236 4 L HN 0.502 nan 8.230 nan 0.000 0.410 5 Q N 2.784 122.596 119.800 0.020 0.000 2.333 5 Q HA 0.562 4.902 4.340 -0.000 0.000 0.265 5 Q C -0.977 175.037 176.000 0.025 0.000 0.989 5 Q CA -0.383 55.435 55.803 0.025 0.000 0.842 5 Q CB 2.165 30.908 28.738 0.007 0.000 1.262 5 Q HN 0.461 nan 8.270 nan 0.000 0.451 6 Q N 0.633 120.463 119.800 0.050 0.000 2.205 6 Q HA 0.502 4.842 4.340 -0.000 0.000 0.249 6 Q C -0.265 175.774 176.000 0.065 0.000 0.948 6 Q CA -0.720 55.125 55.803 0.069 0.000 0.895 6 Q CB 1.589 30.384 28.738 0.094 0.000 1.249 6 Q HN 0.742 nan 8.270 nan 0.000 0.458 7 S N -0.040 115.709 115.700 0.083 0.000 2.596 7 S HA 0.349 4.819 4.470 -0.000 0.000 0.260 7 S C 0.524 175.155 174.600 0.052 0.000 1.336 7 S CA -0.600 57.639 58.200 0.065 0.000 0.993 7 S CB 0.431 63.680 63.200 0.081 0.000 0.923 7 S HN 0.713 nan 8.310 nan 0.000 0.567 8 G N -0.379 108.440 108.800 0.031 0.000 2.651 8 G HA2 0.504 4.463 3.960 -0.000 0.000 0.260 8 G HA3 0.504 4.463 3.960 -0.000 0.000 0.260 8 G C 0.183 175.092 174.900 0.015 0.000 1.216 8 G CA -0.551 44.558 45.100 0.015 0.000 0.913 8 G HN 1.201 nan 8.290 nan 0.000 0.535 9 A N -0.025 122.794 122.820 -0.001 0.000 2.561 9 A HA 0.394 4.714 4.320 -0.000 0.000 0.234 9 A C 0.372 177.954 177.584 -0.003 0.000 1.055 9 A CA 0.428 52.463 52.037 -0.003 0.000 0.756 9 A CB 0.123 19.107 19.000 -0.027 0.000 0.986 9 A HN 0.537 nan 8.150 nan 0.000 0.505 10 E N 1.269 121.477 120.200 0.013 0.000 2.222 10 E HA 0.372 4.722 4.350 -0.000 0.000 0.267 10 E C -1.291 175.321 176.600 0.020 0.000 0.884 10 E CA -0.572 55.837 56.400 0.014 0.000 0.764 10 E CB 2.184 31.897 29.700 0.022 0.000 1.169 10 E HN 0.609 nan 8.360 nan 0.000 0.413 11 L N 4.668 125.902 121.223 0.018 0.000 2.280 11 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 11 L C -1.520 175.385 176.870 0.059 0.000 1.023 11 L CA -0.699 54.167 54.840 0.044 0.000 0.819 11 L CB 0.482 42.565 42.059 0.040 0.000 1.212 11 L HN 0.256 nan 8.230 nan 0.000 0.420 12 L N 5.059 126.325 121.223 0.072 0.000 2.346 12 L HA 0.586 4.926 4.340 -0.000 0.000 0.274 12 L C 0.043 176.955 176.870 0.070 0.000 1.007 12 L CA -0.741 54.133 54.840 0.058 0.000 0.818 12 L CB 1.598 43.683 42.059 0.042 0.000 1.284 12 L HN 0.573 nan 8.230 nan 0.000 0.424 13 R N 2.006 122.539 120.500 0.055 0.000 2.441 13 R HA 0.372 4.712 4.340 -0.000 0.000 0.284 13 R C -2.245 174.079 176.300 0.041 0.000 1.070 13 R CA -2.249 53.882 56.100 0.052 0.000 1.047 13 R CB -0.020 30.303 30.300 0.039 0.000 1.016 13 R HN 0.284 nan 8.270 nan 0.000 0.477 14 P HA 0.012 nan 4.420 nan 0.000 0.266 14 P C 0.724 178.036 177.300 0.021 0.000 1.195 14 P CA 0.913 64.032 63.100 0.032 0.000 0.768 14 P CB 0.501 32.219 31.700 0.029 0.000 0.838 15 G N 1.088 109.897 108.800 0.016 0.000 2.225 15 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 15 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 15 G C 0.505 175.406 174.900 0.002 0.000 0.988 15 G CA 0.569 45.673 45.100 0.007 0.000 0.625 15 G HN 0.825 nan 8.290 nan 0.000 0.527 16 T N -1.289 113.268 114.554 0.005 0.000 2.888 16 T HA 0.775 5.125 4.350 -0.000 0.000 0.283 16 T C 0.398 175.092 174.700 -0.010 0.000 1.013 16 T CA 0.703 62.801 62.100 -0.002 0.000 0.938 16 T CB 1.839 70.709 68.868 0.003 0.000 1.298 16 T HN 1.679 nan 8.240 nan 0.000 0.580 17 S N -0.909 114.779 115.700 -0.020 0.000 2.595 17 S HA 0.776 5.246 4.470 -0.000 0.000 0.281 17 S C -0.797 173.778 174.600 -0.042 0.000 1.117 17 S CA -0.728 57.451 58.200 -0.036 0.000 0.873 17 S CB 1.361 64.534 63.200 -0.045 0.000 1.108 17 S HN 1.277 nan 8.310 nan 0.000 0.477 18 V N -0.838 119.037 119.914 -0.064 0.000 3.040 18 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 18 V C -0.746 175.293 176.094 -0.091 0.000 1.115 18 V CA -1.001 61.260 62.300 -0.065 0.000 0.998 18 V CB 1.667 33.451 31.823 -0.065 0.000 1.042 18 V HN 1.088 nan 8.190 nan 0.000 0.433 19 K N 2.202 122.564 120.400 -0.064 0.000 2.450 19 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 19 K C -1.429 175.177 176.600 0.010 0.000 0.953 19 K CA -0.601 55.654 56.287 -0.053 0.000 0.844 19 K CB 1.401 33.869 32.500 -0.053 0.000 1.103 19 K HN 0.759 nan 8.250 nan 0.000 0.429 20 L N 2.934 124.146 121.223 -0.018 0.000 2.325 20 L HA 0.443 4.783 4.340 -0.000 0.000 0.279 20 L C 0.163 177.172 176.870 0.231 0.000 1.054 20 L CA -0.757 54.125 54.840 0.070 0.000 0.804 20 L CB 1.708 43.763 42.059 -0.006 0.000 1.200 20 L HN 0.705 nan 8.230 nan 0.000 0.436 21 S N 0.622 116.474 115.700 0.254 0.000 2.568 21 S HA 0.538 5.008 4.470 -0.000 0.000 0.302 21 S C -0.744 173.954 174.600 0.163 0.000 1.082 21 S CA -0.797 57.495 58.200 0.154 0.000 1.009 21 S CB 1.930 65.169 63.200 0.066 0.000 1.069 21 S HN 0.711 nan 8.310 nan 0.000 0.500 22 c N 3.680 122.309 118.600 0.047 0.000 2.534 22 c HA 0.563 5.133 4.570 -0.000 0.000 0.309 22 c C -0.324 173.714 174.090 -0.088 0.000 1.072 22 c CA -0.609 55.719 56.329 -0.002 0.000 1.441 22 c CB -0.654 41.804 42.510 -0.087 0.000 1.906 22 c HN 1.045 nan 8.230 nan 0.000 0.429 23 K N 4.336 124.679 120.400 -0.095 0.000 2.276 23 K HA 0.492 4.812 4.320 -0.000 0.000 0.285 23 K C 0.391 176.927 176.600 -0.106 0.000 1.062 23 K CA 0.225 56.424 56.287 -0.146 0.000 0.918 23 K CB 0.890 33.320 32.500 -0.115 0.000 1.055 23 K HN 0.833 nan 8.250 nan 0.000 0.477 24 T N 0.204 114.661 114.554 -0.162 0.000 2.952 24 T HA 0.644 4.994 4.350 -0.000 0.000 0.286 24 T C -0.411 174.196 174.700 -0.155 0.000 1.024 24 T CA -0.662 61.394 62.100 -0.074 0.000 1.029 24 T CB 1.526 70.442 68.868 0.080 0.000 1.094 24 T HN 0.612 nan 8.240 nan 0.000 0.515 25 S N -0.935 114.714 115.700 -0.086 0.000 2.587 25 S HA 0.686 5.156 4.470 -0.000 0.000 0.269 25 S C 0.609 175.188 174.600 -0.035 0.000 1.154 25 S CA -0.186 57.948 58.200 -0.111 0.000 0.824 25 S CB 0.920 64.068 63.200 -0.088 0.000 1.118 25 S HN 2.399 nan 8.310 nan 0.000 0.462 26 G N -0.047 108.728 108.800 -0.042 0.000 2.175 26 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.244 26 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.244 26 G C -0.265 174.700 174.900 0.109 0.000 0.982 26 G CA 0.883 45.989 45.100 0.011 0.000 0.641 26 G HN 2.189 nan 8.290 nan 0.000 0.527 27 Y N -1.875 118.402 120.300 -0.039 0.000 2.725 27 Y HA 0.732 5.282 4.550 -0.000 0.000 0.333 27 Y C -0.397 175.562 175.900 0.098 0.000 1.242 27 Y CA -2.164 55.940 58.100 0.007 0.000 1.059 27 Y CB 0.642 39.054 38.460 -0.080 0.000 1.306 27 Y HN 0.089 nan 8.280 nan 0.000 0.454 28 I N 3.681 124.368 120.570 0.195 0.000 2.389 28 I HA 0.055 4.225 4.170 -0.000 0.000 0.295 28 I C 0.798 176.964 176.117 0.082 0.000 1.117 28 I CA 0.126 61.488 61.300 0.104 0.000 1.317 28 I CB 0.085 38.191 38.000 0.176 0.000 1.431 28 I HN 0.746 nan 8.210 nan 0.000 0.521 29 F N 5.229 124.961 119.950 -0.364 0.000 2.115 29 F HA -0.331 4.195 4.527 -0.000 0.000 0.300 29 F C 2.613 178.414 175.800 0.001 0.000 1.092 29 F CA 2.429 60.244 58.000 -0.307 0.000 1.245 29 F CB -0.303 38.535 39.000 -0.270 0.000 0.995 29 F HN 0.588 nan 8.300 nan 0.000 0.481 30 T N -3.504 111.023 114.554 -0.044 0.000 3.072 30 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 30 T C 1.793 176.395 174.700 -0.163 0.000 1.127 30 T CA 1.133 63.136 62.100 -0.162 0.000 1.107 30 T CB -0.526 68.305 68.868 -0.062 0.000 0.910 30 T HN 0.221 nan 8.240 nan 0.000 0.513 31 S N 0.040 115.699 115.700 -0.068 0.000 2.575 31 S HA 0.322 4.792 4.470 -0.000 0.000 0.215 31 S C -0.642 173.684 174.600 -0.457 0.000 0.966 31 S CA -0.485 57.561 58.200 -0.257 0.000 0.911 31 S CB -0.142 62.869 63.200 -0.316 0.000 0.780 31 S HN 0.632 nan 8.310 nan 0.000 0.514 32 Y N -0.961 119.344 120.300 0.008 0.000 2.512 32 Y HA 0.446 4.996 4.550 -0.000 0.000 0.348 32 Y C -0.734 175.189 175.900 0.040 0.000 0.990 32 Y CA -1.829 56.319 58.100 0.080 0.000 1.033 32 Y CB 0.738 39.287 38.460 0.150 0.000 1.259 32 Y HN 0.100 nan 8.280 nan 0.000 0.461 33 W N 3.736 125.192 121.300 0.261 0.000 2.216 33 W HA 0.423 5.083 4.660 -0.000 0.000 0.326 33 W C -0.566 176.123 176.519 0.283 0.000 1.319 33 W CA -0.122 57.355 57.345 0.220 0.000 1.213 33 W CB 0.404 30.029 29.460 0.276 0.000 1.171 33 W HN 0.103 nan 8.180 nan 0.000 0.557 34 I N 4.030 124.837 120.570 0.395 0.000 2.404 34 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 34 I C 0.158 176.444 176.117 0.281 0.000 0.992 34 I CA -0.918 60.545 61.300 0.273 0.000 1.149 34 I CB 0.865 38.950 38.000 0.142 0.000 1.315 34 I HN 0.443 nan 8.210 nan 0.000 0.446 35 H N 4.172 123.264 119.070 0.038 0.000 2.621 35 H HA 0.353 4.909 4.556 -0.000 0.000 0.360 35 H C -1.406 173.834 175.328 -0.146 0.000 1.163 35 H CA -0.573 55.511 56.048 0.059 0.000 1.194 35 H CB 2.331 32.157 29.762 0.108 0.000 1.649 35 H HN 0.467 nan 8.280 nan 0.000 0.532 36 W N 1.319 122.586 121.300 -0.054 0.000 2.702 36 W HA 0.474 5.134 4.660 0.000 0.000 0.331 36 W C -0.869 175.581 176.519 -0.115 0.000 1.049 36 W CA -0.430 56.887 57.345 -0.046 0.000 1.230 36 W CB 1.664 31.074 29.460 -0.083 0.000 1.408 36 W HN 0.157 nan 8.180 nan 0.000 0.492 37 V N 3.023 123.125 119.914 0.313 0.000 2.823 37 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 37 V C -0.509 175.769 176.094 0.307 0.000 1.072 37 V CA -1.528 60.942 62.300 0.284 0.000 0.937 37 V CB 1.983 34.076 31.823 0.450 0.000 1.013 37 V HN 0.417 nan 8.190 nan 0.000 0.430 38 K N 3.027 123.514 120.400 0.144 0.000 2.207 38 K HA 0.648 4.968 4.320 -0.000 0.000 0.255 38 K C -0.981 175.643 176.600 0.040 0.000 0.941 38 K CA -0.598 55.662 56.287 -0.045 0.000 0.825 38 K CB 1.847 34.294 32.500 -0.088 0.000 1.119 38 K HN 0.761 nan 8.250 nan 0.000 0.430 39 Q N 3.974 123.748 119.800 -0.045 0.000 2.309 39 Q HA 0.303 4.643 4.340 -0.000 0.000 0.270 39 Q C -1.413 174.575 176.000 -0.019 0.000 1.023 39 Q CA -0.694 55.141 55.803 0.054 0.000 0.758 39 Q CB 1.442 30.309 28.738 0.214 0.000 1.247 39 Q HN 0.532 nan 8.270 nan 0.000 0.455 40 R N 1.508 122.019 120.500 0.019 0.000 2.460 40 R HA 0.310 4.650 4.340 -0.000 0.000 0.303 40 R C -0.304 176.020 176.300 0.040 0.000 0.968 40 R CA 0.030 56.143 56.100 0.022 0.000 0.889 40 R CB 1.565 31.889 30.300 0.040 0.000 1.123 40 R HN 0.968 nan 8.270 nan 0.000 0.455 41 S N 0.935 116.660 115.700 0.042 0.000 3.280 41 S HA -0.246 4.223 4.470 -0.000 0.000 0.349 41 S C 0.762 175.390 174.600 0.048 0.000 0.936 41 S CA 0.311 58.540 58.200 0.048 0.000 1.301 41 S CB -2.005 61.225 63.200 0.049 0.000 0.907 41 S HN 1.290 nan 8.310 nan 0.000 0.516 42 G N 2.053 110.883 108.800 0.050 0.000 2.514 42 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 42 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 42 G C -0.112 174.817 174.900 0.047 0.000 1.150 42 G CA 0.205 45.334 45.100 0.048 0.000 0.959 42 G HN 1.825 nan 8.290 nan 0.000 0.556 43 Q N 0.987 120.809 119.800 0.036 0.000 2.244 43 Q HA 0.471 4.811 4.340 -0.000 0.000 0.276 43 Q C 0.365 176.390 176.000 0.040 0.000 1.122 43 Q CA 0.244 56.066 55.803 0.031 0.000 0.920 43 Q CB 0.482 29.232 28.738 0.019 0.000 1.186 43 Q HN 2.229 nan 8.270 nan 0.000 0.393 44 G N 4.093 112.924 108.800 0.051 0.000 3.411 44 G HA2 0.208 4.168 3.960 -0.000 0.000 0.241 44 G HA3 0.208 4.168 3.960 -0.000 0.000 0.241 44 G C -0.823 174.126 174.900 0.082 0.000 3.906 44 G CA -0.839 44.298 45.100 0.061 0.000 0.435 44 G HN 0.529 nan 8.290 nan 0.000 0.284 45 L N 0.835 122.111 121.223 0.088 0.000 2.334 45 L HA 0.704 5.044 4.340 -0.000 0.000 0.277 45 L C 0.310 177.270 176.870 0.150 0.000 1.075 45 L CA -0.518 54.394 54.840 0.121 0.000 0.804 45 L CB 1.680 43.804 42.059 0.108 0.000 1.174 45 L HN 0.328 nan 8.230 nan 0.000 0.438 46 E N 1.417 121.726 120.200 0.182 0.000 2.292 46 E HA 0.159 4.509 4.350 -0.000 0.000 0.272 46 E C -1.803 174.935 176.600 0.230 0.000 0.881 46 E CA -0.733 55.807 56.400 0.233 0.000 0.754 46 E CB 2.533 32.408 29.700 0.292 0.000 1.201 46 E HN 0.439 nan 8.360 nan 0.000 0.425 47 W N 5.181 126.535 121.300 0.089 0.000 2.322 47 W HA 0.319 4.979 4.660 -0.000 0.000 0.307 47 W C -0.181 176.348 176.519 0.016 0.000 1.220 47 W CA -0.125 57.245 57.345 0.040 0.000 1.210 47 W CB 0.427 29.884 29.460 -0.006 0.000 1.223 47 W HN 0.625 nan 8.180 nan 0.000 0.511 48 I N 4.204 124.243 120.570 -0.884 0.000 2.522 48 I HA 0.353 4.523 4.170 -0.000 0.000 0.240 48 I C 1.066 176.501 176.117 -1.136 0.000 1.078 48 I CA 0.569 61.295 61.300 -0.956 0.000 1.422 48 I CB -0.418 37.118 38.000 -0.774 0.000 1.188 48 I HN 0.490 nan 8.210 nan 0.000 0.442 49 A N 0.504 122.534 122.820 -1.317 0.000 2.540 49 A HA 0.740 5.060 4.320 -0.000 0.000 0.291 49 A C -1.348 175.932 177.584 -0.506 0.000 1.083 49 A CA -0.701 50.736 52.037 -0.999 0.000 0.650 49 A CB 1.225 19.828 19.000 -0.661 0.000 1.292 49 A HN 0.290 nan 8.150 nan 0.000 0.435 50 R N 0.346 120.751 120.500 -0.158 0.000 2.698 50 R HA 0.884 5.224 4.340 -0.000 0.000 0.275 50 R C -0.993 175.461 176.300 0.256 0.000 1.001 50 R CA -0.572 55.540 56.100 0.020 0.000 0.896 50 R CB 1.667 31.812 30.300 -0.259 0.000 1.218 50 R HN 0.951 nan 8.270 nan 0.000 0.462 51 I N 0.979 121.745 120.570 0.327 0.000 4.020 51 I HA 0.566 4.735 4.170 -0.000 0.000 0.256 51 I C -2.372 173.726 176.117 -0.032 0.000 1.058 51 I CA -2.157 59.263 61.300 0.200 0.000 1.397 51 I CB 2.884 40.943 38.000 0.097 0.000 1.298 51 I HN 0.513 nan 8.210 nan 0.000 0.416 52 P HA 0.256 nan 4.420 nan 0.000 0.330 52 P C 0.864 178.012 177.300 -0.252 0.000 1.107 52 P CA 0.482 63.348 63.100 -0.389 0.000 1.224 52 P CB 0.764 31.924 31.700 -0.900 0.000 1.303 53 G N 0.543 109.176 108.800 -0.280 0.000 2.442 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 53 G C 1.287 176.107 174.900 -0.133 0.000 1.141 53 G CA 2.196 47.188 45.100 -0.180 0.000 0.763 53 G HN 0.408 nan 8.290 nan 0.000 0.554 54 T N -4.770 109.687 114.554 -0.163 0.000 2.975 54 T HA 0.426 4.775 4.350 -0.000 0.000 0.261 54 T C 1.771 176.423 174.700 -0.079 0.000 0.984 54 T CA 0.856 62.895 62.100 -0.103 0.000 0.911 54 T CB 0.577 69.387 68.868 -0.096 0.000 1.127 54 T HN 1.438 nan 8.240 nan 0.000 0.514 55 G N 1.418 110.155 108.800 -0.104 0.000 2.159 55 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 55 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 55 G C 0.185 175.057 174.900 -0.046 0.000 0.977 55 G CA 0.285 45.352 45.100 -0.054 0.000 0.652 55 G HN 0.979 nan 8.290 nan 0.000 0.531 56 S N 0.974 116.627 115.700 -0.078 0.000 2.533 56 S HA 0.562 5.032 4.470 -0.000 0.000 0.282 56 S C 0.674 175.311 174.600 0.062 0.000 1.304 56 S CA 1.201 59.394 58.200 -0.011 0.000 1.063 56 S CB 0.450 63.679 63.200 0.050 0.000 0.881 56 S HN 1.544 nan 8.310 nan 0.000 0.493 57 T N 2.966 117.524 114.554 0.006 0.000 2.900 57 T HA 0.653 5.003 4.350 -0.000 0.000 0.295 57 T C -1.428 173.123 174.700 -0.249 0.000 1.044 57 T CA -0.664 61.422 62.100 -0.022 0.000 0.995 57 T CB 0.979 69.758 68.868 -0.148 0.000 1.072 57 T HN 0.517 nan 8.240 nan 0.000 0.473 58 Y N 0.543 120.804 120.300 -0.064 0.000 2.406 58 Y HA 0.617 5.167 4.550 -0.000 0.000 0.340 58 Y C -0.986 174.840 175.900 -0.124 0.000 0.975 58 Y CA -1.048 57.074 58.100 0.036 0.000 1.056 58 Y CB 1.940 40.473 38.460 0.122 0.000 1.210 58 Y HN 0.700 nan 8.280 nan 0.000 0.448 59 Y N 1.266 121.718 120.300 0.254 0.000 2.468 59 Y HA 0.297 4.847 4.550 0.000 0.000 0.342 59 Y C 0.121 176.174 175.900 0.255 0.000 1.021 59 Y CA -1.334 56.858 58.100 0.154 0.000 1.079 59 Y CB 1.354 39.869 38.460 0.091 0.000 1.226 59 Y HN 0.542 nan 8.280 nan 0.000 0.460 60 N N 1.984 120.923 118.700 0.398 0.000 2.497 60 N HA -0.048 4.692 4.740 -0.000 0.000 0.268 60 N C 0.981 176.715 175.510 0.372 0.000 1.171 60 N CA 0.276 53.606 53.050 0.466 0.000 0.948 60 N CB 1.179 39.969 38.487 0.506 0.000 1.069 60 N HN 0.837 nan 8.380 nan 0.000 0.460 61 E N 3.826 124.184 120.200 0.264 0.000 2.108 61 E HA -0.250 4.099 4.350 -0.000 0.000 0.203 61 E C 0.986 177.632 176.600 0.077 0.000 1.022 61 E CA 1.913 58.404 56.400 0.152 0.000 0.823 61 E CB 0.062 29.826 29.700 0.107 0.000 0.744 61 E HN 0.678 nan 8.360 nan 0.000 0.456 62 K N -1.156 119.261 120.400 0.029 0.000 2.218 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 62 K C 1.304 177.675 176.600 -0.382 0.000 1.046 62 K CA 1.359 57.510 56.287 -0.227 0.000 0.933 62 K CB -0.220 32.006 32.500 -0.457 0.000 0.728 62 K HN 0.244 nan 8.250 nan 0.000 0.454 63 F N 0.855 120.836 119.950 0.052 0.000 2.678 63 F HA 0.167 4.694 4.527 0.000 0.000 0.305 63 F C 0.243 176.011 175.800 -0.053 0.000 1.090 63 F CA -0.416 57.598 58.000 0.024 0.000 1.272 63 F CB 0.276 39.310 39.000 0.056 0.000 1.060 63 F HN -0.329 nan 8.300 nan 0.000 0.576 64 K N 0.602 121.022 120.400 0.034 0.000 2.416 64 K HA 0.314 4.634 4.320 -0.000 0.000 0.283 64 K C 1.205 177.727 176.600 -0.130 0.000 1.037 64 K CA 0.924 57.115 56.287 -0.160 0.000 0.995 64 K CB 0.345 32.774 32.500 -0.117 0.000 0.938 64 K HN 0.370 nan 8.250 nan 0.000 0.475 65 G N 2.831 111.522 108.800 -0.183 0.000 2.268 65 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.240 65 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.240 65 G C 0.991 175.849 174.900 -0.071 0.000 1.010 65 G CA 0.754 45.785 45.100 -0.115 0.000 0.618 65 G HN 0.609 nan 8.290 nan 0.000 0.516 66 K N 0.826 121.209 120.400 -0.030 0.000 2.141 66 K HA 0.689 5.009 4.320 -0.000 0.000 0.202 66 K C 1.226 177.834 176.600 0.012 0.000 1.045 66 K CA 1.552 57.854 56.287 0.026 0.000 0.971 66 K CB 0.082 32.654 32.500 0.121 0.000 0.795 66 K HN 1.003 nan 8.250 nan 0.000 0.459 67 A N 0.184 123.018 122.820 0.024 0.000 2.350 67 A HA 0.625 4.945 4.320 -0.000 0.000 0.324 67 A C -1.115 176.463 177.584 -0.009 0.000 1.118 67 A CA -0.623 51.403 52.037 -0.019 0.000 0.783 67 A CB 1.613 20.610 19.000 -0.004 0.000 1.236 67 A HN 0.187 nan 8.150 nan 0.000 0.457 68 T N 2.890 117.429 114.554 -0.024 0.000 2.881 68 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 68 T C -0.612 174.104 174.700 0.027 0.000 0.990 68 T CA -0.226 61.904 62.100 0.050 0.000 0.976 68 T CB 0.629 69.484 68.868 -0.022 0.000 0.970 68 T HN 0.480 nan 8.240 nan 0.000 0.438 69 L N 3.891 125.188 121.223 0.123 0.000 2.309 69 L HA 0.752 5.092 4.340 -0.000 0.000 0.282 69 L C 0.689 177.619 176.870 0.099 0.000 1.036 69 L CA -0.767 54.089 54.840 0.027 0.000 0.806 69 L CB 1.470 43.520 42.059 -0.015 0.000 1.220 69 L HN 0.761 nan 8.230 nan 0.000 0.429 70 T N -0.437 114.208 114.554 0.153 0.000 2.865 70 T HA 0.879 5.229 4.350 -0.000 0.000 0.294 70 T C -0.827 174.054 174.700 0.302 0.000 1.119 70 T CA -0.887 61.328 62.100 0.191 0.000 1.007 70 T CB 2.445 71.405 68.868 0.153 0.000 1.225 70 T HN 0.734 nan 8.240 nan 0.000 0.515 71 A N 0.846 123.838 122.820 0.287 0.000 2.459 71 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 71 A C -1.623 176.174 177.584 0.355 0.000 1.039 71 A CA -0.714 51.548 52.037 0.375 0.000 0.698 71 A CB 1.743 20.914 19.000 0.284 0.000 1.261 71 A HN 0.849 nan 8.150 nan 0.000 0.405 72 D N 1.803 122.423 120.400 0.367 0.000 2.427 72 D HA 0.352 4.992 4.640 -0.000 0.000 0.226 72 D C 0.837 177.250 176.300 0.188 0.000 1.076 72 D CA -0.200 53.946 54.000 0.244 0.000 0.849 72 D CB 1.033 41.979 40.800 0.244 0.000 1.052 72 D HN 0.457 nan 8.370 nan 0.000 0.515 73 K N 1.075 121.610 120.400 0.224 0.000 2.209 73 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 73 K C 1.792 178.423 176.600 0.053 0.000 1.048 73 K CA 1.153 57.573 56.287 0.221 0.000 0.940 73 K CB 0.075 32.683 32.500 0.179 0.000 0.729 73 K HN 0.420 nan 8.250 nan 0.000 0.451 74 S N 0.510 116.225 115.700 0.025 0.000 2.428 74 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 74 S C 1.836 176.396 174.600 -0.065 0.000 1.014 74 S CA 1.181 59.374 58.200 -0.013 0.000 0.957 74 S CB -0.085 63.117 63.200 0.003 0.000 0.784 74 S HN 0.265 nan 8.310 nan 0.000 0.499 75 S N -0.388 115.247 115.700 -0.108 0.000 2.603 75 S HA 0.383 4.853 4.470 -0.000 0.000 0.232 75 S C 0.468 174.855 174.600 -0.355 0.000 1.016 75 S CA 0.101 58.203 58.200 -0.164 0.000 0.976 75 S CB -0.130 63.017 63.200 -0.089 0.000 0.921 75 S HN 0.327 nan 8.310 nan 0.000 0.516 76 S N 1.111 116.457 115.700 -0.589 0.000 3.641 76 S HA -0.126 4.344 4.470 -0.000 0.000 0.346 76 S C -0.043 173.702 174.600 -1.425 0.000 1.074 76 S CA 1.026 58.404 58.200 -1.371 0.000 1.026 76 S CB -2.174 60.544 63.200 -0.803 0.000 0.908 76 S HN 0.789 nan 8.310 nan 0.000 0.479 77 T N 1.522 115.531 114.554 -0.909 0.000 2.807 77 T HA 0.714 5.064 4.350 -0.000 0.000 0.279 77 T C 0.108 174.667 174.700 -0.235 0.000 0.993 77 T CA 0.070 61.849 62.100 -0.535 0.000 0.970 77 T CB 1.844 70.421 68.868 -0.484 0.000 0.950 77 T HN 0.528 nan 8.240 nan 0.000 0.441 78 A N 3.008 125.804 122.820 -0.040 0.000 2.312 78 A HA 0.829 5.149 4.320 -0.000 0.000 0.326 78 A C -1.429 176.190 177.584 0.058 0.000 1.172 78 A CA -0.603 51.577 52.037 0.240 0.000 0.821 78 A CB 0.550 19.810 19.000 0.433 0.000 1.166 78 A HN 0.832 nan 8.150 nan 0.000 0.493 79 Y N 0.065 120.568 120.300 0.339 0.000 2.499 79 Y HA 0.653 5.203 4.550 -0.000 0.000 0.347 79 Y C -0.049 175.776 175.900 -0.124 0.000 0.987 79 Y CA -0.628 57.567 58.100 0.158 0.000 1.044 79 Y CB 2.500 40.993 38.460 0.055 0.000 1.245 79 Y HN 0.700 nan 8.280 nan 0.000 0.461 80 M N 3.228 122.642 119.600 -0.309 0.000 2.151 80 M HA 0.400 4.879 4.480 -0.000 0.000 0.290 80 M C -1.471 174.596 176.300 -0.389 0.000 0.965 80 M CA -0.575 54.320 55.300 -0.676 0.000 0.930 80 M CB 1.567 33.203 32.600 -1.606 0.000 1.560 80 M HN 0.836 nan 8.290 nan 0.000 0.438 81 Q N 4.231 123.880 119.800 -0.251 0.000 2.205 81 Q HA 0.877 5.217 4.340 -0.000 0.000 0.249 81 Q C -1.907 173.975 176.000 -0.196 0.000 0.948 81 Q CA -0.462 55.232 55.803 -0.181 0.000 0.895 81 Q CB 1.567 30.235 28.738 -0.118 0.000 1.249 81 Q HN 0.840 nan 8.270 nan 0.000 0.458 82 L N 2.029 123.259 121.223 0.011 0.000 2.643 82 L HA 0.503 4.842 4.340 -0.000 0.000 0.256 82 L C -1.134 175.758 176.870 0.037 0.000 0.931 82 L CA -0.914 53.943 54.840 0.029 0.000 0.895 82 L CB 1.978 44.057 42.059 0.034 0.000 1.430 82 L HN 0.801 nan 8.230 nan 0.000 0.419 83 K N -0.452 119.978 120.400 0.050 0.000 2.318 83 K HA 0.588 4.908 4.320 -0.000 0.000 0.265 83 K C 0.324 176.962 176.600 0.064 0.000 1.055 83 K CA -0.771 55.544 56.287 0.047 0.000 0.896 83 K CB 1.499 34.018 32.500 0.032 0.000 1.479 83 K HN 0.339 nan 8.250 nan 0.000 0.449 84 S N 1.091 116.824 115.700 0.055 0.000 2.390 84 S HA -0.243 4.227 4.470 -0.000 0.000 0.234 84 S C 1.469 176.115 174.600 0.076 0.000 1.063 84 S CA 2.392 60.630 58.200 0.062 0.000 1.108 84 S CB -0.478 62.749 63.200 0.045 0.000 0.975 84 S HN 0.640 nan 8.310 nan 0.000 0.442 85 E N 1.100 121.344 120.200 0.073 0.000 2.333 85 E HA -0.070 4.279 4.350 -0.000 0.000 0.198 85 E C 1.298 177.981 176.600 0.138 0.000 1.007 85 E CA 0.838 57.290 56.400 0.088 0.000 0.845 85 E CB -0.217 29.522 29.700 0.065 0.000 0.766 85 E HN 0.471 nan 8.360 nan 0.000 0.507 86 D N -0.032 120.461 120.400 0.155 0.000 2.347 86 D HA 0.006 4.646 4.640 -0.000 0.000 0.215 86 D C -0.037 176.420 176.300 0.263 0.000 0.976 86 D CA 0.374 54.518 54.000 0.239 0.000 0.884 86 D CB 0.054 40.965 40.800 0.185 0.000 0.915 86 D HN -0.052 nan 8.370 nan 0.000 0.526 87 S N 0.639 116.443 115.700 0.173 0.000 2.443 87 S HA 0.470 4.940 4.470 -0.000 0.000 0.284 87 S C 0.243 174.906 174.600 0.104 0.000 1.206 87 S CA -0.317 57.976 58.200 0.154 0.000 1.074 87 S CB 0.801 64.075 63.200 0.125 0.000 0.963 87 S HN 0.335 nan 8.310 nan 0.000 0.501 88 A N 3.421 126.285 122.820 0.074 0.000 2.483 88 A HA 0.656 4.976 4.320 -0.000 0.000 0.294 88 A C -1.400 176.067 177.584 -0.196 0.000 1.077 88 A CA -0.702 51.264 52.037 -0.119 0.000 0.633 88 A CB 0.651 19.462 19.000 -0.314 0.000 1.318 88 A HN 0.483 nan 8.150 nan 0.000 0.455 89 V N 0.698 120.431 119.914 -0.302 0.000 2.427 89 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 89 V C -1.275 174.497 176.094 -0.537 0.000 1.034 89 V CA -0.128 61.984 62.300 -0.313 0.000 0.893 89 V CB 0.835 32.480 31.823 -0.297 0.000 0.982 89 V HN 0.654 nan 8.190 nan 0.000 0.452 90 Y N 4.162 124.350 120.300 -0.187 0.000 2.335 90 Y HA 0.643 5.192 4.550 -0.000 0.000 0.338 90 Y C -0.287 175.558 175.900 -0.092 0.000 0.977 90 Y CA -0.531 57.561 58.100 -0.012 0.000 1.114 90 Y CB 1.488 40.040 38.460 0.153 0.000 1.182 90 Y HN 0.496 nan 8.280 nan 0.000 0.463 91 F N 2.408 122.579 119.950 0.370 0.000 2.492 91 F HA 0.619 5.146 4.527 -0.000 0.000 0.327 91 F C 0.091 175.892 175.800 0.002 0.000 1.079 91 F CA -1.028 57.129 58.000 0.263 0.000 0.967 91 F CB 1.234 40.497 39.000 0.439 0.000 1.169 91 F HN 0.517 nan 8.300 nan 0.000 0.472 92 c N 0.374 118.887 118.600 -0.145 0.000 2.454 92 c HA 0.938 5.508 4.570 -0.000 0.000 0.336 92 c C -0.234 173.631 174.090 -0.375 0.000 1.189 92 c CA -0.656 55.221 56.329 -0.753 0.000 1.877 92 c CB 1.082 42.786 42.510 -1.344 0.000 2.348 92 c HN 0.934 nan 8.230 nan 0.000 0.508 93 T N 1.113 115.394 114.554 -0.456 0.000 3.041 93 T HA 0.410 4.760 4.350 -0.000 0.000 0.321 93 T C -0.969 173.582 174.700 -0.249 0.000 1.184 93 T CA -0.345 61.432 62.100 -0.537 0.000 1.050 93 T CB 1.075 69.088 68.868 -1.424 0.000 1.159 93 T HN 0.958 nan 8.240 nan 0.000 0.469 94 R N 4.437 124.831 120.500 -0.176 0.000 2.870 94 R HA 0.104 4.444 4.340 -0.000 0.000 0.254 94 R C 1.422 177.668 176.300 -0.091 0.000 1.392 94 R CA -0.554 55.509 56.100 -0.061 0.000 1.322 94 R CB -0.215 29.950 30.300 -0.226 0.000 1.205 94 R HN 0.840 nan 8.270 nan 0.000 0.597 95 W N 4.315 125.459 121.300 -0.260 0.000 2.308 95 W HA -0.251 4.409 4.660 0.000 0.000 0.301 95 W C 0.749 177.175 176.519 -0.155 0.000 1.220 95 W CA 2.379 59.515 57.345 -0.348 0.000 1.240 95 W CB 0.179 29.236 29.460 -0.671 0.000 1.142 95 W HN 0.767 nan 8.180 nan 0.000 0.521 96 G N -0.380 108.390 108.800 -0.049 0.000 2.195 96 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.246 96 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.246 96 G C -0.050 174.872 174.900 0.037 0.000 0.984 96 G CA 0.038 45.086 45.100 -0.086 0.000 0.633 96 G HN 0.295 nan 8.290 nan 0.000 0.525 97 F N 3.154 123.087 119.950 -0.028 0.000 2.504 97 F HA 0.553 5.080 4.527 -0.000 0.000 0.369 97 F C 0.329 176.214 175.800 0.143 0.000 1.082 97 F CA -1.411 56.622 58.000 0.055 0.000 1.216 97 F CB 0.356 39.474 39.000 0.197 0.000 1.108 97 F HN 0.021 nan 8.300 nan 0.000 0.554 98 I N 9.282 129.571 120.570 -0.469 0.000 2.347 98 I HA 0.203 4.373 4.170 -0.000 0.000 0.283 98 I C -1.980 173.662 176.117 -0.792 0.000 1.058 98 I CA -2.399 58.671 61.300 -0.382 0.000 1.202 98 I CB 0.736 38.623 38.000 -0.187 0.000 1.386 98 I HN 0.435 nan 8.210 nan 0.000 0.475 99 P HA -0.113 nan 4.420 nan 0.000 0.299 99 P C 0.821 177.939 177.300 -0.303 0.000 1.424 99 P CA 0.476 63.227 63.100 -0.581 0.000 0.741 99 P CB -0.193 31.415 31.700 -0.154 0.000 1.382 100 M N 1.477 120.954 119.600 -0.205 0.000 2.226 100 M HA -0.073 4.407 4.480 -0.000 0.000 0.352 100 M C 0.371 176.403 176.300 -0.447 0.000 1.226 100 M CA 0.652 55.745 55.300 -0.344 0.000 0.943 100 M CB 0.309 32.672 32.600 -0.395 0.000 1.805 100 M HN -0.014 nan 8.290 nan 0.000 0.465 101 D N 4.806 124.920 120.400 -0.477 0.000 2.256 101 D HA 0.193 4.832 4.640 -0.000 0.000 0.250 101 D C -1.526 174.537 176.300 -0.396 0.000 1.093 101 D CA -0.003 53.768 54.000 -0.381 0.000 0.882 101 D CB 0.459 41.100 40.800 -0.264 0.000 1.185 101 D HN 0.533 nan 8.370 nan 0.000 0.437 102 Y N 0.309 120.534 120.300 -0.125 0.000 2.425 102 Y HA 0.440 4.989 4.550 -0.000 0.000 0.344 102 Y C -0.653 175.229 175.900 -0.030 0.000 0.969 102 Y CA -1.025 57.075 58.100 -0.000 0.000 1.052 102 Y CB 1.805 40.212 38.460 -0.089 0.000 1.215 102 Y HN 0.342 nan 8.280 nan 0.000 0.451 103 W N 0.776 122.151 121.300 0.125 0.000 2.781 103 W HA 0.691 5.351 4.660 -0.000 0.000 0.345 103 W C 0.273 176.859 176.519 0.113 0.000 1.085 103 W CA -1.111 56.286 57.345 0.086 0.000 1.198 103 W CB 1.383 30.849 29.460 0.010 0.000 1.423 103 W HN 0.664 nan 8.180 nan 0.000 0.532 104 G N 0.955 109.967 108.800 0.353 0.000 2.580 104 G HA2 0.243 4.202 3.960 -0.000 0.000 0.278 104 G HA3 0.243 4.202 3.960 -0.000 0.000 0.278 104 G C 0.560 175.682 174.900 0.370 0.000 1.212 104 G CA -0.400 44.857 45.100 0.260 0.000 0.939 104 G HN 0.520 nan 8.290 nan 0.000 0.513 105 Q N -0.203 119.749 119.800 0.252 0.000 2.472 105 Q HA 0.237 4.576 4.340 -0.000 0.000 0.208 105 Q C 0.781 176.922 176.000 0.235 0.000 0.958 105 Q CA 0.906 56.858 55.803 0.248 0.000 0.932 105 Q CB -0.279 28.542 28.738 0.138 0.000 1.007 105 Q HN 1.787 nan 8.270 nan 0.000 0.508 106 G N 0.280 109.160 108.800 0.132 0.000 2.719 106 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 106 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 106 G C -0.943 173.886 174.900 -0.119 0.000 1.201 106 G CA -0.252 44.673 45.100 -0.292 0.000 0.768 106 G HN 0.185 nan 8.290 nan 0.000 0.629 107 T N 2.980 117.480 114.554 -0.089 0.000 2.847 107 T HA 0.544 4.894 4.350 -0.000 0.000 0.291 107 T C 0.340 175.071 174.700 0.052 0.000 0.998 107 T CA -0.566 61.555 62.100 0.035 0.000 0.967 107 T CB 1.378 70.326 68.868 0.134 0.000 0.954 107 T HN 0.703 nan 8.240 nan 0.000 0.441 108 L N 5.021 126.258 121.223 0.024 0.000 2.290 108 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 108 L C -0.900 176.025 176.870 0.091 0.000 1.078 108 L CA -0.368 54.494 54.840 0.037 0.000 0.815 108 L CB 0.800 42.859 42.059 -0.000 0.000 1.162 108 L HN 0.368 nan 8.230 nan 0.000 0.435 109 V N 4.102 124.109 119.914 0.155 0.000 2.448 109 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 109 V C -0.002 176.173 176.094 0.134 0.000 1.025 109 V CA -0.457 61.937 62.300 0.156 0.000 0.859 109 V CB 2.041 34.006 31.823 0.238 0.000 0.988 109 V HN 0.803 nan 8.190 nan 0.000 0.431 110 T N 4.506 119.122 114.554 0.102 0.000 2.772 110 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 110 T C -0.290 174.490 174.700 0.133 0.000 0.994 110 T CA -0.321 61.851 62.100 0.121 0.000 0.951 110 T CB 1.396 70.324 68.868 0.099 0.000 0.933 110 T HN 0.324 nan 8.240 nan 0.000 0.447 111 V N 3.679 123.676 119.914 0.138 0.000 2.334 111 V HA 0.674 4.794 4.120 -0.000 0.000 0.267 111 V C 0.249 176.426 176.094 0.137 0.000 1.040 111 V CA -0.206 62.167 62.300 0.121 0.000 0.866 111 V CB 0.738 32.621 31.823 0.101 0.000 1.019 111 V HN 0.911 nan 8.190 nan 0.000 0.468 112 S N 2.826 118.618 115.700 0.152 0.000 2.565 112 S HA 0.475 4.944 4.470 -0.000 0.000 0.269 112 S C 0.442 175.112 174.600 0.118 0.000 1.153 112 S CA 0.133 58.424 58.200 0.151 0.000 0.835 112 S CB 2.225 65.594 63.200 0.282 0.000 1.122 112 S HN 0.839 nan 8.310 nan 0.000 0.462 113 S N 1.268 117.000 115.700 0.053 0.000 2.578 113 S HA 0.551 5.021 4.470 -0.000 0.000 0.231 113 S C 0.591 175.191 174.600 0.000 0.000 0.994 113 S CA 0.151 58.372 58.200 0.036 0.000 0.956 113 S CB 0.174 63.382 63.200 0.014 0.000 0.870 113 S HN 1.067 nan 8.310 nan 0.000 0.494 114 A N 2.787 125.568 122.820 -0.066 0.000 2.407 114 A HA 0.451 4.771 4.320 -0.000 0.000 0.248 114 A C 0.487 178.041 177.584 -0.050 0.000 1.082 114 A CA -0.647 51.253 52.037 -0.228 0.000 0.785 114 A CB 0.112 18.669 19.000 -0.739 0.000 1.020 114 A HN 0.679 nan 8.150 nan 0.000 0.489 115 K N 1.273 121.653 120.400 -0.034 0.000 2.237 115 K HA 0.359 4.679 4.320 -0.000 0.000 0.270 115 K C -0.529 176.218 176.600 0.244 0.000 1.015 115 K CA -0.237 56.107 56.287 0.095 0.000 0.949 115 K CB 0.241 32.773 32.500 0.052 0.000 0.976 115 K HN 0.407 nan 8.250 nan 0.000 0.472 116 T N 2.552 117.264 114.554 0.264 0.000 2.834 116 T HA 0.105 4.455 4.350 -0.000 0.000 0.298 116 T C -0.521 174.339 174.700 0.267 0.000 0.966 116 T CA -0.032 62.257 62.100 0.315 0.000 1.141 116 T CB 0.452 69.442 68.868 0.203 0.000 0.905 116 T HN 0.587 nan 8.240 nan 0.000 0.535 117 T N 2.703 117.458 114.554 0.335 0.000 2.881 117 T HA 0.621 4.971 4.350 -0.000 0.000 0.290 117 T C 0.015 174.859 174.700 0.242 0.000 1.000 117 T CA -0.717 61.526 62.100 0.239 0.000 0.978 117 T CB 1.555 70.539 68.868 0.193 0.000 0.997 117 T HN 0.717 nan 8.240 nan 0.000 0.443 118 A N 4.995 127.920 122.820 0.175 0.000 2.388 118 A HA 0.682 5.002 4.320 -0.000 0.000 0.257 118 A C -2.106 175.501 177.584 0.038 0.000 1.095 118 A CA -1.218 50.898 52.037 0.132 0.000 0.791 118 A CB -0.180 18.883 19.000 0.105 0.000 1.029 118 A HN 0.558 nan 8.150 nan 0.000 0.489 119 P HA 0.322 nan 4.420 nan 0.000 0.278 119 P C -0.675 176.564 177.300 -0.101 0.000 1.258 119 P CA -0.371 62.698 63.100 -0.051 0.000 0.811 119 P CB 1.217 32.809 31.700 -0.180 0.000 1.063 120 S N -0.080 115.524 115.700 -0.161 0.000 2.454 120 S HA 0.409 4.879 4.470 -0.000 0.000 0.306 120 S C -0.208 174.044 174.600 -0.581 0.000 1.100 120 S CA -0.619 57.368 58.200 -0.356 0.000 1.087 120 S CB 0.955 63.937 63.200 -0.363 0.000 1.019 120 S HN 0.193 nan 8.310 nan 0.000 0.480 121 V N 4.312 123.902 119.914 -0.540 0.000 2.384 121 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 121 V C -1.256 174.596 176.094 -0.404 0.000 1.020 121 V CA -0.595 61.456 62.300 -0.414 0.000 0.850 121 V CB 0.407 32.097 31.823 -0.223 0.000 0.987 121 V HN 0.865 nan 8.190 nan 0.000 0.436 122 Y N 6.189 126.499 120.300 0.015 0.000 2.341 122 Y HA 0.490 5.040 4.550 -0.000 0.000 0.338 122 Y C -2.150 173.773 175.900 0.039 0.000 0.965 122 Y CA -2.759 55.358 58.100 0.029 0.000 1.108 122 Y CB 2.467 40.948 38.460 0.035 0.000 1.180 122 Y HN 0.439 nan 8.280 nan 0.000 0.458 123 P HA 0.201 nan 4.420 nan 0.000 0.279 123 P C -1.032 176.357 177.300 0.149 0.000 1.239 123 P CA -0.180 63.018 63.100 0.163 0.000 0.789 123 P CB 1.623 33.414 31.700 0.151 0.000 0.933 124 L N 2.374 123.676 121.223 0.132 0.000 2.324 124 L HA 0.595 4.935 4.340 -0.000 0.000 0.274 124 L C 0.434 177.310 176.870 0.010 0.000 1.012 124 L CA -0.796 54.091 54.840 0.079 0.000 0.859 124 L CB 1.433 43.542 42.059 0.084 0.000 1.224 124 L HN 0.348 nan 8.230 nan 0.000 0.429 125 A N 5.198 128.028 122.820 0.016 0.000 2.312 125 A HA 0.868 5.188 4.320 -0.000 0.000 0.326 125 A C -2.126 175.453 177.584 -0.010 0.000 1.172 125 A CA -1.260 50.761 52.037 -0.027 0.000 0.821 125 A CB 0.408 19.492 19.000 0.139 0.000 1.166 125 A HN 0.486 nan 8.150 nan 0.000 0.493 126 P HA 0.264 nan 4.420 nan 0.000 0.271 126 P C 0.110 177.449 177.300 0.065 0.000 1.244 126 P CA -0.001 63.102 63.100 0.005 0.000 0.793 126 P CB 1.478 33.172 31.700 -0.009 0.000 0.984 127 V N -0.596 119.347 119.914 0.048 0.000 3.062 127 V HA 0.006 4.126 4.120 -0.000 0.000 0.231 127 V C 0.932 177.048 176.094 0.036 0.000 1.632 127 V CA 0.771 63.102 62.300 0.051 0.000 1.115 127 V CB 0.160 32.008 31.823 0.041 0.000 1.041 127 V HN 0.674 nan 8.190 nan 0.000 0.443 128 C N 0.403 119.717 119.300 0.024 0.000 4.100 128 C HA 0.484 4.944 4.460 -0.000 0.000 0.393 128 C C 1.861 176.857 174.990 0.009 0.000 1.619 128 C CA 0.362 59.390 59.018 0.016 0.000 1.976 128 C CB 0.294 28.040 27.740 0.010 0.000 2.992 128 C HN 0.627 nan 8.230 nan 0.000 0.694 129 G N 1.556 110.359 108.800 0.004 0.000 3.440 129 G HA2 0.142 4.102 3.960 -0.000 0.000 0.263 129 G HA3 0.142 4.102 3.960 -0.000 0.000 0.263 129 G C 0.593 175.485 174.900 -0.013 0.000 1.236 129 G CA 0.559 45.654 45.100 -0.009 0.000 0.927 129 G HN 0.678 nan 8.290 nan 0.000 0.530 130 D N -1.208 119.198 120.400 0.009 0.000 2.249 130 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 130 D C 1.297 177.609 176.300 0.020 0.000 0.962 130 D CA 0.903 54.919 54.000 0.026 0.000 0.860 130 D CB -0.570 40.264 40.800 0.056 0.000 0.955 130 D HN 0.036 nan 8.370 nan 0.000 0.505 131 T N -0.311 114.251 114.554 0.013 0.000 4.331 131 T HA -0.244 4.106 4.350 -0.000 0.000 0.323 131 T C 0.416 175.127 174.700 0.018 0.000 0.836 131 T CA 0.839 62.946 62.100 0.011 0.000 1.985 131 T CB -2.599 66.272 68.868 0.005 0.000 1.919 131 T HN 0.584 nan 8.240 nan 0.000 0.905 132 T N -1.419 113.150 114.554 0.025 0.000 2.713 132 T HA -0.087 4.263 4.350 -0.000 0.000 0.765 132 T C 1.015 175.735 174.700 0.034 0.000 1.011 132 T CA 0.739 62.855 62.100 0.027 0.000 4.029 132 T CB -1.220 67.659 68.868 0.020 0.000 2.320 132 T HN 1.454 nan 8.240 nan 0.000 0.392 133 G N -1.002 107.815 108.800 0.029 0.000 2.525 133 G HA2 0.505 4.465 3.960 -0.000 0.000 0.287 133 G HA3 0.505 4.465 3.960 -0.000 0.000 0.287 133 G C 0.818 175.735 174.900 0.028 0.000 1.350 133 G CA 0.910 46.030 45.100 0.032 0.000 1.039 133 G HN 1.950 nan 8.290 nan 0.000 0.513 134 S N -2.313 113.403 115.700 0.027 0.000 4.035 134 S HA -0.246 4.224 4.470 -0.000 0.000 0.251 134 S C 0.660 175.275 174.600 0.025 0.000 1.813 134 S CA 2.093 60.307 58.200 0.022 0.000 4.119 134 S CB -1.891 61.319 63.200 0.016 0.000 0.327 134 S HN 2.381 nan 8.310 nan 0.000 0.457 135 S N 1.218 116.931 115.700 0.022 0.000 2.536 135 S HA 0.825 5.294 4.470 -0.000 0.000 0.287 135 S C -0.771 173.838 174.600 0.016 0.000 1.101 135 S CA 0.108 58.318 58.200 0.016 0.000 0.950 135 S CB 1.996 65.197 63.200 0.001 0.000 1.056 135 S HN 1.548 nan 8.310 nan 0.000 0.481 136 V N 2.058 121.977 119.914 0.009 0.000 2.735 136 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 136 V C -0.293 175.740 176.094 -0.102 0.000 1.061 136 V CA 0.011 62.302 62.300 -0.015 0.000 0.913 136 V CB 2.049 33.905 31.823 0.055 0.000 1.005 136 V HN 1.290 nan 8.190 nan 0.000 0.428 137 T N 6.790 121.271 114.554 -0.123 0.000 2.797 137 T HA 0.692 5.042 4.350 -0.000 0.000 0.279 137 T C -0.895 173.656 174.700 -0.248 0.000 0.991 137 T CA -0.658 61.340 62.100 -0.171 0.000 0.979 137 T CB 1.071 69.888 68.868 -0.085 0.000 0.943 137 T HN 0.472 nan 8.240 nan 0.000 0.444 138 L N 2.827 123.840 121.223 -0.349 0.000 2.335 138 L HA 0.964 5.304 4.340 -0.000 0.000 0.268 138 L C 0.934 177.705 176.870 -0.167 0.000 1.016 138 L CA -0.593 54.030 54.840 -0.362 0.000 0.805 138 L CB 1.170 42.889 42.059 -0.567 0.000 1.311 138 L HN 1.066 nan 8.230 nan 0.000 0.456 139 G N -1.182 107.637 108.800 0.032 0.000 2.708 139 G HA2 0.556 4.516 3.960 -0.000 0.000 0.289 139 G HA3 0.556 4.516 3.960 -0.000 0.000 0.289 139 G C -2.038 173.103 174.900 0.402 0.000 1.416 139 G CA -0.356 44.889 45.100 0.242 0.000 0.829 139 G HN 0.638 nan 8.290 nan 0.000 0.480 140 c N 0.472 119.295 118.600 0.372 0.000 2.642 140 c HA 0.700 5.270 4.570 -0.000 0.000 0.344 140 c C -1.204 172.975 174.090 0.147 0.000 1.110 140 c CA -0.697 55.748 56.329 0.194 0.000 1.298 140 c CB 0.314 42.806 42.510 -0.030 0.000 1.827 140 c HN 0.837 nan 8.230 nan 0.000 0.467 141 L N 7.139 128.441 121.223 0.131 0.000 2.305 141 L HA 0.776 5.116 4.340 -0.000 0.000 0.284 141 L C -0.763 176.143 176.870 0.060 0.000 1.013 141 L CA 0.044 54.968 54.840 0.140 0.000 0.819 141 L CB 1.585 43.773 42.059 0.215 0.000 1.227 141 L HN 0.516 nan 8.230 nan 0.000 0.417 142 V N 5.864 125.813 119.914 0.059 0.000 2.334 142 V HA 0.540 4.660 4.120 -0.000 0.000 0.281 142 V C -0.173 176.011 176.094 0.150 0.000 1.016 142 V CA -0.626 61.681 62.300 0.012 0.000 0.832 142 V CB 0.864 32.668 31.823 -0.032 0.000 0.999 142 V HN 0.844 nan 8.190 nan 0.000 0.439 143 K N 2.532 122.988 120.400 0.093 0.000 2.443 143 K HA 0.828 5.148 4.320 -0.000 0.000 0.251 143 K C 0.379 177.059 176.600 0.134 0.000 0.972 143 K CA -0.282 56.098 56.287 0.156 0.000 0.833 143 K CB 2.219 34.812 32.500 0.154 0.000 1.317 143 K HN 0.996 nan 8.250 nan 0.000 0.441 144 G N 1.255 110.109 108.800 0.090 0.000 2.212 144 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.255 144 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.255 144 G C -0.754 174.207 174.900 0.102 0.000 1.062 144 G CA 0.804 45.941 45.100 0.061 0.000 0.815 144 G HN 0.799 nan 8.290 nan 0.000 0.497 145 Y N -2.157 118.168 120.300 0.040 0.000 2.587 145 Y HA 0.883 5.433 4.550 -0.000 0.000 0.337 145 Y C -0.557 175.489 175.900 0.243 0.000 1.065 145 Y CA -3.064 55.029 58.100 -0.012 0.000 1.126 145 Y CB 1.600 39.846 38.460 -0.357 0.000 1.279 145 Y HN 0.424 nan 8.280 nan 0.000 0.489 146 F N 3.551 123.644 119.950 0.239 0.000 2.654 146 F HA 0.624 5.151 4.527 -0.000 0.000 0.314 146 F C -3.028 173.037 175.800 0.443 0.000 1.116 146 F CA -1.872 56.319 58.000 0.320 0.000 1.017 146 F CB 2.442 41.531 39.000 0.147 0.000 1.285 146 F HN 0.468 nan 8.300 nan 0.000 0.448 147 P HA 0.289 nan 4.420 nan 0.000 0.314 147 P C -1.107 176.180 177.300 -0.022 0.000 1.306 147 P CA -0.320 62.342 63.100 -0.730 0.000 0.782 147 P CB 1.450 32.634 31.700 -0.861 0.000 1.337 148 E N 0.161 120.217 120.200 -0.239 0.000 2.374 148 E HA 0.294 4.644 4.350 -0.000 0.000 0.260 148 E C -1.746 174.805 176.600 -0.083 0.000 1.101 148 E CA -1.124 55.174 56.400 -0.169 0.000 0.907 148 E CB 0.057 29.512 29.700 -0.408 0.000 1.014 148 E HN 0.418 nan 8.360 nan 0.000 0.427 149 P HA 0.364 nan 4.420 nan 0.000 0.286 149 P C -0.950 176.340 177.300 -0.017 0.000 1.292 149 P CA -0.591 62.484 63.100 -0.042 0.000 0.842 149 P CB 1.484 33.150 31.700 -0.057 0.000 1.207 150 V N -0.684 119.166 119.914 -0.107 0.000 2.962 150 V HA 0.486 4.606 4.120 -0.000 0.000 0.313 150 V C -0.661 175.346 176.094 -0.145 0.000 1.099 150 V CA -0.360 61.814 62.300 -0.209 0.000 0.971 150 V CB 2.414 33.867 31.823 -0.617 0.000 1.028 150 V HN 0.637 nan 8.190 nan 0.000 0.430 151 T N 6.223 120.695 114.554 -0.137 0.000 2.792 151 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 151 T C -0.586 174.030 174.700 -0.140 0.000 0.990 151 T CA -0.079 61.955 62.100 -0.110 0.000 0.960 151 T CB 1.151 69.968 68.868 -0.086 0.000 0.939 151 T HN 0.572 nan 8.240 nan 0.000 0.439 161 S N -0.583 115.147 115.700 0.048 0.000 3.445 161 S HA -0.170 4.300 4.470 -0.000 0.000 0.319 161 S C 1.290 175.905 174.600 0.026 0.000 1.209 161 S CA 1.956 60.168 58.200 0.020 0.000 0.934 161 S CB -1.306 61.904 63.200 0.017 0.000 0.999 161 S HN 1.102 nan 8.310 nan 0.000 0.582 162 G N -0.939 107.890 108.800 0.049 0.000 2.238 162 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 162 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 162 G C 0.882 175.814 174.900 0.054 0.000 0.996 162 G CA 0.609 45.737 45.100 0.046 0.000 0.632 162 G HN 0.839 nan 8.290 nan 0.000 0.503 163 S N -0.367 115.368 115.700 0.059 0.000 2.359 163 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 163 S C 1.006 175.638 174.600 0.053 0.000 1.035 163 S CA 1.367 59.597 58.200 0.051 0.000 1.018 163 S CB -0.053 63.179 63.200 0.054 0.000 0.876 163 S HN 0.882 nan 8.310 nan 0.000 0.448 164 L N 2.389 123.662 121.223 0.084 0.000 2.268 164 L HA 0.379 4.719 4.340 -0.000 0.000 0.289 164 L C 0.696 177.605 176.870 0.065 0.000 1.064 164 L CA -0.021 54.857 54.840 0.062 0.000 0.824 164 L CB 0.596 42.700 42.059 0.075 0.000 1.202 164 L HN 0.141 nan 8.230 nan 0.000 0.433 165 S N 0.529 116.239 115.700 0.017 0.000 2.589 165 S HA 0.287 4.757 4.470 -0.000 0.000 0.235 165 S C 0.670 175.239 174.600 -0.050 0.000 1.051 165 S CA -0.239 57.965 58.200 0.006 0.000 0.978 165 S CB 0.045 63.250 63.200 0.009 0.000 0.929 165 S HN 0.496 nan 8.310 nan 0.000 0.523 166 S N 1.673 117.333 115.700 -0.066 0.000 2.525 166 S HA 0.709 5.179 4.470 -0.000 0.000 0.278 166 S C 0.605 175.119 174.600 -0.143 0.000 1.234 166 S CA 0.236 58.379 58.200 -0.096 0.000 1.058 166 S CB 0.734 63.894 63.200 -0.067 0.000 0.983 166 S HN 1.220 nan 8.310 nan 0.000 0.495 170 H N 1.197 120.212 119.070 -0.092 0.000 2.744 170 H HA 0.679 5.235 4.556 -0.000 0.000 0.339 170 H C -0.540 174.587 175.328 -0.335 0.000 1.004 170 H CA -0.368 55.514 56.048 -0.275 0.000 1.257 170 H CB 2.047 31.599 29.762 -0.351 0.000 1.552 170 H HN 0.595 nan 8.280 nan 0.000 0.522 171 T N 4.440 118.853 114.554 -0.236 0.000 2.770 171 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 171 T C -0.473 174.065 174.700 -0.269 0.000 0.988 171 T CA -0.645 61.383 62.100 -0.120 0.000 0.957 171 T CB 0.198 69.070 68.868 0.007 0.000 0.930 171 T HN 0.232 nan 8.240 nan 0.000 0.443 172 F N 3.542 123.559 119.950 0.110 0.000 2.384 172 F HA 0.416 4.943 4.527 -0.000 0.000 0.338 172 F C -1.796 174.052 175.800 0.080 0.000 1.103 172 F CA -2.563 55.489 58.000 0.087 0.000 1.157 172 F CB 0.175 39.221 39.000 0.078 0.000 1.167 172 F HN 0.315 nan 8.300 nan 0.000 0.529 173 P HA 0.099 nan 4.420 nan 0.000 0.266 173 P C -0.792 176.615 177.300 0.178 0.000 1.195 173 P CA -0.129 63.060 63.100 0.150 0.000 0.768 173 P CB 0.510 32.285 31.700 0.125 0.000 0.838 174 A N 2.979 125.890 122.820 0.151 0.000 2.445 174 A HA 0.366 4.686 4.320 -0.000 0.000 0.242 174 A C -0.219 177.507 177.584 0.238 0.000 1.075 174 A CA -0.022 52.130 52.037 0.191 0.000 0.777 174 A CB 0.090 19.165 19.000 0.124 0.000 1.013 174 A HN 0.382 nan 8.150 nan 0.000 0.493 175 V N 3.526 123.589 119.914 0.248 0.000 2.540 175 V HA 0.322 4.442 4.120 -0.000 0.000 0.302 175 V C 0.008 176.186 176.094 0.140 0.000 1.035 175 V CA -0.581 61.834 62.300 0.192 0.000 0.873 175 V CB 1.563 33.448 31.823 0.103 0.000 0.992 175 V HN 0.831 nan 8.190 nan 0.000 0.428 176 L N 4.558 125.790 121.223 0.016 0.000 2.326 176 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 176 L C -0.453 176.312 176.870 -0.176 0.000 1.092 176 L CA 0.061 54.713 54.840 -0.313 0.000 0.810 176 L CB 1.253 43.039 42.059 -0.454 0.000 1.153 176 L HN 0.734 nan 8.230 nan 0.000 0.439 177 Q N 3.183 122.866 119.800 -0.195 0.000 2.313 177 Q HA 0.276 4.616 4.340 -0.000 0.000 0.260 177 Q C -0.794 175.123 176.000 -0.139 0.000 0.972 177 Q CA -0.454 55.274 55.803 -0.125 0.000 0.886 177 Q CB 2.321 31.016 28.738 -0.072 0.000 1.373 177 Q HN 0.932 nan 8.270 nan 0.000 0.416 182 L N 0.787 121.856 121.223 -0.257 0.000 2.409 182 L HA 0.484 4.824 4.340 -0.000 0.000 0.262 182 L C -0.994 175.699 176.870 -0.295 0.000 0.992 182 L CA -0.919 53.815 54.840 -0.175 0.000 0.817 182 L CB 1.914 43.917 42.059 -0.093 0.000 1.350 182 L HN -0.203 nan 8.230 nan 0.000 0.411 183 Y N 0.091 120.184 120.300 -0.345 0.000 2.403 183 Y HA 0.559 5.109 4.550 -0.000 0.000 0.323 183 Y C 0.373 176.002 175.900 -0.452 0.000 1.226 183 Y CA -0.314 57.491 58.100 -0.491 0.000 1.235 183 Y CB 2.110 40.032 38.460 -0.898 0.000 1.248 183 Y HN 0.371 nan 8.280 nan 0.000 0.489 184 T N 3.605 118.170 114.554 0.019 0.000 2.886 184 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 184 T C -1.585 173.243 174.700 0.212 0.000 1.012 184 T CA -0.643 61.528 62.100 0.119 0.000 0.982 184 T CB 1.195 70.115 68.868 0.086 0.000 1.018 184 T HN 0.531 nan 8.240 nan 0.000 0.451 185 L N 2.538 123.925 121.223 0.274 0.000 2.424 185 L HA 0.892 5.232 4.340 -0.000 0.000 0.258 185 L C -0.928 176.065 176.870 0.206 0.000 0.995 185 L CA -0.321 54.670 54.840 0.252 0.000 0.821 185 L CB 2.065 44.291 42.059 0.280 0.000 1.383 185 L HN 0.827 nan 8.230 nan 0.000 0.410 186 S N 1.440 117.288 115.700 0.247 0.000 2.607 186 S HA 0.853 5.323 4.470 -0.000 0.000 0.273 186 S C -1.087 173.773 174.600 0.432 0.000 1.148 186 S CA -0.610 57.749 58.200 0.266 0.000 0.833 186 S CB 1.767 65.076 63.200 0.183 0.000 1.130 186 S HN 0.792 nan 8.310 nan 0.000 0.470 187 S N 0.446 116.400 115.700 0.423 0.000 2.541 187 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 187 S C -1.151 173.770 174.600 0.535 0.000 1.133 187 S CA -0.250 58.249 58.200 0.498 0.000 0.876 187 S CB 1.410 64.873 63.200 0.437 0.000 1.105 187 S HN 1.666 nan 8.310 nan 0.000 0.470 188 S N 2.024 117.989 115.700 0.441 0.000 2.536 188 S HA 0.850 5.320 4.470 -0.000 0.000 0.298 188 S C -1.075 173.486 174.600 -0.065 0.000 1.083 188 S CA -0.752 57.579 58.200 0.217 0.000 0.995 188 S CB 1.583 64.936 63.200 0.254 0.000 1.058 188 S HN 1.050 nan 8.310 nan 0.000 0.488 189 V N 2.005 121.685 119.914 -0.390 0.000 2.638 189 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 189 V C -0.927 174.938 176.094 -0.382 0.000 1.052 189 V CA -0.135 61.812 62.300 -0.589 0.000 0.885 189 V CB 2.103 33.158 31.823 -1.280 0.000 0.999 189 V HN 1.130 nan 8.190 nan 0.000 0.424 190 T N 6.624 121.029 114.554 -0.249 0.000 2.758 190 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 190 T C -0.318 174.293 174.700 -0.148 0.000 0.981 190 T CA -0.247 61.757 62.100 -0.159 0.000 0.965 190 T CB 1.232 70.057 68.868 -0.072 0.000 0.927 190 T HN 0.990 nan 8.240 nan 0.000 0.448 191 V N 0.692 120.534 119.914 -0.120 0.000 3.155 191 V HA 0.909 5.029 4.120 -0.000 0.000 0.313 191 V C 0.201 176.289 176.094 -0.010 0.000 1.162 191 V CA -1.253 61.008 62.300 -0.064 0.000 1.048 191 V CB 1.528 33.320 31.823 -0.052 0.000 1.092 191 V HN 0.856 nan 8.190 nan 0.000 0.447 192 T N -1.310 113.255 114.554 0.017 0.000 2.913 192 T HA 0.331 4.680 4.350 -0.000 0.000 0.287 192 T C 1.067 175.809 174.700 0.070 0.000 1.008 192 T CA 0.309 62.429 62.100 0.033 0.000 1.067 192 T CB 1.106 69.988 68.868 0.023 0.000 0.996 192 T HN 0.880 nan 8.240 nan 0.000 0.513 193 S N 1.618 117.359 115.700 0.069 0.000 2.440 193 S HA -0.066 4.404 4.470 -0.000 0.000 0.240 193 S C 1.289 175.932 174.600 0.072 0.000 1.014 193 S CA 0.680 58.933 58.200 0.089 0.000 0.980 193 S CB -0.441 62.797 63.200 0.063 0.000 0.775 193 S HN 0.797 nan 8.310 nan 0.000 0.499 197 W N 4.462 125.755 121.300 -0.011 0.000 2.496 197 W HA 0.672 5.332 4.660 -0.000 0.000 0.327 197 W C -2.996 173.522 176.519 -0.001 0.000 1.086 197 W CA -1.850 55.492 57.345 -0.005 0.000 1.222 197 W CB 1.096 30.549 29.460 -0.013 0.000 1.304 197 W HN 0.046 nan 8.180 nan 0.000 0.547 201 Q N 2.934 122.724 119.800 -0.017 0.000 2.274 201 Q HA 0.804 5.144 4.340 -0.000 0.000 0.260 201 Q C -0.324 175.733 176.000 0.094 0.000 0.974 201 Q CA -0.583 55.239 55.803 0.033 0.000 0.876 201 Q CB 0.971 29.739 28.738 0.049 0.000 1.297 201 Q HN 0.368 nan 8.270 nan 0.000 0.446 202 S N 2.533 118.296 115.700 0.105 0.000 2.576 202 S HA 0.537 5.007 4.470 -0.000 0.000 0.276 202 S C -0.000 174.749 174.600 0.249 0.000 1.339 202 S CA -0.656 57.659 58.200 0.190 0.000 1.039 202 S CB 0.308 63.592 63.200 0.141 0.000 0.902 202 S HN 0.587 nan 8.310 nan 0.000 0.516 203 I N 2.323 123.098 120.570 0.341 0.000 2.436 203 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 203 I C 0.259 176.578 176.117 0.337 0.000 1.010 203 I CA -0.186 61.295 61.300 0.302 0.000 1.098 203 I CB 1.138 39.257 38.000 0.198 0.000 1.266 203 I HN 0.761 nan 8.210 nan 0.000 0.434 207 N N 3.543 122.015 118.700 -0.380 0.000 2.408 207 N HA 0.729 5.469 4.740 -0.000 0.000 0.280 207 N C -0.995 174.370 175.510 -0.241 0.000 1.002 207 N CA -0.595 52.318 53.050 -0.228 0.000 0.907 207 N CB 1.969 40.365 38.487 -0.152 0.000 1.161 207 N HN 0.477 nan 8.380 nan 0.000 0.488 208 V N 0.850 120.650 119.914 -0.190 0.000 2.656 208 V HA 0.853 4.972 4.120 -0.000 0.000 0.307 208 V C -0.577 175.435 176.094 -0.136 0.000 1.051 208 V CA -0.828 61.361 62.300 -0.186 0.000 0.893 208 V CB 1.587 33.285 31.823 -0.209 0.000 0.999 208 V HN 0.795 nan 8.190 nan 0.000 0.426 209 A N 2.476 125.220 122.820 -0.127 0.000 2.374 209 A HA 0.736 5.056 4.320 -0.000 0.000 0.305 209 A C -0.894 176.655 177.584 -0.058 0.000 1.053 209 A CA -0.477 51.509 52.037 -0.084 0.000 0.726 209 A CB 1.086 20.040 19.000 -0.077 0.000 1.229 209 A HN 1.008 nan 8.150 nan 0.000 0.431 210 H N 5.424 124.400 119.070 -0.157 0.000 2.791 210 H HA 0.263 4.819 4.556 -0.000 0.000 0.272 210 H C -2.077 173.193 175.328 -0.097 0.000 1.188 210 H CA -1.980 53.967 56.048 -0.168 0.000 1.436 210 H CB 1.736 31.386 29.762 -0.188 0.000 1.467 210 H HN 0.469 nan 8.280 nan 0.000 0.500 211 P HA -0.208 nan 4.420 nan 0.000 0.215 211 P C 1.463 178.587 177.300 -0.294 0.000 1.157 211 P CA 1.722 64.692 63.100 -0.217 0.000 0.874 211 P CB 0.147 31.755 31.700 -0.152 0.000 0.790 212 A N 0.594 123.123 122.820 -0.484 0.000 1.997 212 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 212 A C 2.170 179.604 177.584 -0.250 0.000 1.172 212 A CA 2.703 54.514 52.037 -0.377 0.000 0.645 212 A CB -1.390 17.360 19.000 -0.417 0.000 0.813 212 A HN 0.463 nan 8.150 nan 0.000 0.454 213 S N -2.907 112.622 115.700 -0.284 0.000 2.593 213 S HA 0.361 4.831 4.470 -0.000 0.000 0.236 213 S C 0.473 175.066 174.600 -0.013 0.000 0.991 213 S CA 0.719 58.905 58.200 -0.024 0.000 0.963 213 S CB -0.153 63.155 63.200 0.180 0.000 0.865 213 S HN 0.743 nan 8.310 nan 0.000 0.488 214 S N 1.141 116.804 115.700 -0.063 0.000 3.614 214 S HA -0.130 4.340 4.470 -0.000 0.000 0.360 214 S C 0.041 174.635 174.600 -0.011 0.000 1.023 214 S CA 1.000 59.178 58.200 -0.037 0.000 1.114 214 S CB -2.081 61.105 63.200 -0.022 0.000 0.907 214 S HN 0.788 nan 8.310 nan 0.000 0.470 215 T N 1.724 116.281 114.554 0.006 0.000 2.794 215 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 215 T C -0.130 174.562 174.700 -0.013 0.000 0.987 215 T CA -0.550 61.559 62.100 0.016 0.000 0.993 215 T CB 1.477 70.379 68.868 0.057 0.000 0.939 215 T HN 0.214 nan 8.240 nan 0.000 0.449 216 K N 2.710 123.094 120.400 -0.026 0.000 2.578 216 K HA 0.652 4.972 4.320 -0.000 0.000 0.250 216 K C -1.744 174.829 176.600 -0.046 0.000 0.955 216 K CA -0.779 55.482 56.287 -0.042 0.000 0.825 216 K CB 1.410 33.888 32.500 -0.037 0.000 1.151 216 K HN 0.417 nan 8.250 nan 0.000 0.432 217 V N 3.264 123.138 119.914 -0.066 0.000 2.841 217 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 217 V C -1.759 174.287 176.094 -0.080 0.000 1.090 217 V CA -0.511 61.750 62.300 -0.066 0.000 0.930 217 V CB 2.099 33.878 31.823 -0.073 0.000 1.014 217 V HN 0.878 nan 8.190 nan 0.000 0.425 218 D N 5.412 125.777 120.400 -0.058 0.000 2.391 218 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 218 D C -0.990 175.289 176.300 -0.035 0.000 1.069 218 D CA -0.549 53.418 54.000 -0.056 0.000 0.831 218 D CB 2.048 42.830 40.800 -0.029 0.000 1.204 218 D HN 0.347 nan 8.370 nan 0.000 0.503 219 K N 2.021 122.394 120.400 -0.045 0.000 2.450 219 K HA 0.264 4.584 4.320 -0.000 0.000 0.257 219 K C -0.363 176.267 176.600 0.050 0.000 0.953 219 K CA -0.623 55.666 56.287 0.002 0.000 0.844 219 K CB 2.652 35.146 32.500 -0.010 0.000 1.103 219 K HN 0.304 nan 8.250 nan 0.000 0.429 220 K N 3.573 124.027 120.400 0.090 0.000 2.205 220 K HA 0.287 4.607 4.320 -0.000 0.000 0.279 220 K C -0.035 176.681 176.600 0.193 0.000 1.027 220 K CA -0.596 55.778 56.287 0.146 0.000 0.932 220 K CB 0.634 33.211 32.500 0.128 0.000 1.032 220 K HN 0.367 nan 8.250 nan 0.000 0.466 221 I N 5.263 125.996 120.570 0.271 0.000 2.278 221 I HA 0.113 4.283 4.170 -0.000 0.000 0.296 221 I C 0.229 176.627 176.117 0.468 0.000 1.121 221 I CA -0.026 61.456 61.300 0.304 0.000 1.267 221 I CB 0.052 38.172 38.000 0.200 0.000 1.447 221 I HN 0.572 nan 8.210 nan 0.000 0.509 222 E N 6.809 127.211 120.200 0.337 0.000 2.277 222 E HA 0.445 4.795 4.350 -0.000 0.000 0.274 222 E C -1.901 174.915 176.600 0.360 0.000 1.022 222 E CA -1.526 55.049 56.400 0.291 0.000 0.853 222 E CB 0.800 30.595 29.700 0.159 0.000 1.086 222 E HN 0.310 nan 8.360 nan 0.000 0.397 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 63.248 63.100 0.246 0.000 0.800 223 P CB 0.000 31.678 31.700 -0.037 0.000 0.726