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 2bcg_1_Y DATA FIRST_RESID 3 DATA SEQUENCE SEYDYLFKLL LIGNSGVGKS CLLLRFSDDT YTNDYISTIG VDFKIKTVEL DATA SEQUENCE DGKTVKLQIW DTAGQERFRT ITSSYYRGSH GIIIVYDVTD QESFNGVKMW DATA SEQUENCE LQEIDRYATS TVLKLLVGNK CDLKDKRVVE YDVAKEFADA NKMPFLETSA DATA SEQUENCE LDSTNVEDAF LTMARQIKES MSQQNLNETT QKKEDKGNVN LKGQ 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.640 174.600 0.066 0.000 1.055 3 S CA 0.000 58.222 58.200 0.036 0.000 1.107 3 S CB 0.000 63.213 63.200 0.022 0.000 0.593 4 E N 1.365 121.571 120.200 0.010 0.000 2.374 4 E HA 0.507 4.859 4.350 0.003 0.000 0.260 4 E C -0.446 176.154 176.600 0.000 0.000 1.101 4 E CA -0.494 55.870 56.400 -0.061 0.000 0.907 4 E CB 0.295 29.925 29.700 -0.118 0.000 1.014 4 E HN 0.543 nan 8.360 nan 0.000 0.427 5 Y N -1.645 118.607 120.300 -0.080 0.000 2.588 5 Y HA 0.383 4.935 4.550 0.003 0.000 0.343 5 Y C -0.201 175.595 175.900 -0.174 0.000 1.065 5 Y CA -1.273 56.757 58.100 -0.116 0.000 1.038 5 Y CB 1.111 39.510 38.460 -0.102 0.000 1.297 5 Y HN 0.352 nan 8.280 nan 0.000 0.467 6 D N 0.610 120.956 120.400 -0.089 0.000 2.106 6 D HA -0.017 4.625 4.640 0.003 0.000 0.203 6 D C -0.554 175.519 176.300 -0.379 0.000 0.977 6 D CA 1.813 55.579 54.000 -0.391 0.000 0.844 6 D CB 0.094 40.506 40.800 -0.647 0.000 1.002 6 D HN 0.541 nan 8.370 nan 0.000 0.461 7 Y N -0.455 119.872 120.300 0.046 0.000 2.536 7 Y HA 0.456 5.007 4.550 0.003 0.000 0.347 7 Y C -0.526 175.182 175.900 -0.321 0.000 1.000 7 Y CA -1.367 56.650 58.100 -0.138 0.000 1.051 7 Y CB 2.048 40.218 38.460 -0.483 0.000 1.259 7 Y HN -0.211 nan 8.280 nan 0.000 0.468 8 L N 3.491 124.635 121.223 -0.133 0.000 2.325 8 L HA 0.611 4.953 4.340 0.003 0.000 0.281 8 L C -1.886 174.945 176.870 -0.064 0.000 1.004 8 L CA -0.549 54.109 54.840 -0.304 0.000 0.823 8 L CB 0.247 42.111 42.059 -0.325 0.000 1.236 8 L HN 0.522 nan 8.230 nan 0.000 0.415 9 F N 3.587 123.553 119.950 0.027 0.000 2.480 9 F HA 0.487 5.015 4.527 0.002 0.000 0.329 9 F C 0.193 176.140 175.800 0.245 0.000 1.091 9 F CA -1.100 56.972 58.000 0.120 0.000 0.972 9 F CB 1.861 40.898 39.000 0.062 0.000 1.150 9 F HN 0.370 nan 8.300 nan 0.000 0.467 10 K N 3.503 124.287 120.400 0.640 0.000 2.234 10 K HA 0.539 4.861 4.320 0.003 0.000 0.277 10 K C -1.654 175.079 176.600 0.222 0.000 1.038 10 K CA -0.535 55.931 56.287 0.300 0.000 0.888 10 K CB 0.778 33.308 32.500 0.049 0.000 1.091 10 K HN 0.481 nan 8.250 nan 0.000 0.467 11 L N 4.893 126.266 121.223 0.249 0.000 2.342 11 L HA 0.539 4.881 4.340 0.003 0.000 0.271 11 L C -0.647 176.316 176.870 0.154 0.000 1.008 11 L CA -0.589 54.360 54.840 0.182 0.000 0.818 11 L CB 1.710 43.908 42.059 0.233 0.000 1.296 11 L HN 0.561 nan 8.230 nan 0.000 0.427 12 L N 2.783 124.027 121.223 0.034 0.000 2.333 12 L HA 0.627 4.969 4.340 0.003 0.000 0.269 12 L C -0.851 176.070 176.870 0.085 0.000 1.010 12 L CA -0.742 54.086 54.840 -0.021 0.000 0.818 12 L CB 1.902 43.781 42.059 -0.299 0.000 1.306 12 L HN 0.345 nan 8.230 nan 0.000 0.430 13 L N 2.809 124.135 121.223 0.170 0.000 2.309 13 L HA 0.626 4.968 4.340 0.003 0.000 0.282 13 L C -0.618 176.290 176.870 0.063 0.000 1.036 13 L CA -0.252 54.652 54.840 0.107 0.000 0.806 13 L CB 2.114 44.253 42.059 0.132 0.000 1.220 13 L HN 0.478 nan 8.230 nan 0.000 0.429 14 I N 0.879 121.396 120.570 -0.088 0.000 3.102 14 I HA 0.882 5.054 4.170 0.003 0.000 0.310 14 I C -0.388 175.411 176.117 -0.529 0.000 1.246 14 I CA -0.181 60.907 61.300 -0.353 0.000 0.979 14 I CB 2.438 40.253 38.000 -0.308 0.000 1.267 14 I HN 0.646 nan 8.210 nan 0.000 0.451 15 G N 2.800 110.967 108.800 -1.055 0.000 2.347 15 G HA2 0.030 3.992 3.960 0.003 0.000 0.321 15 G HA3 0.030 3.992 3.960 0.003 0.000 0.321 15 G C -1.843 172.859 174.900 -0.330 0.000 1.412 15 G CA -1.034 43.640 45.100 -0.709 0.000 0.990 15 G HN 0.583 nan 8.290 nan 0.000 0.637 16 N N 0.181 118.985 118.700 0.172 0.000 2.416 16 N HA 0.390 5.132 4.740 0.003 0.000 0.246 16 N C 0.872 176.440 175.510 0.097 0.000 1.260 16 N CA 0.260 53.473 53.050 0.272 0.000 0.897 16 N CB 0.651 39.301 38.487 0.272 0.000 1.110 16 N HN 0.606 nan 8.380 nan 0.000 0.439 17 S N 0.148 115.893 115.700 0.074 0.000 2.558 17 S HA 0.318 4.790 4.470 0.003 0.000 0.288 17 S C 1.424 176.046 174.600 0.037 0.000 1.318 17 S CA 0.692 58.902 58.200 0.017 0.000 1.056 17 S CB 0.208 63.386 63.200 -0.037 0.000 0.853 17 S HN 0.788 nan 8.310 nan 0.000 0.505 18 G N 0.527 109.351 108.800 0.039 0.000 2.175 18 G HA2 -0.305 3.657 3.960 0.003 0.000 0.244 18 G HA3 -0.305 3.657 3.960 0.003 0.000 0.244 18 G C 0.753 175.693 174.900 0.066 0.000 0.982 18 G CA 0.346 45.479 45.100 0.056 0.000 0.641 18 G HN 1.338 nan 8.290 nan 0.000 0.527 19 V N -2.018 117.931 119.914 0.059 0.000 3.129 19 V HA 0.542 4.664 4.120 0.003 0.000 0.259 19 V C 1.885 178.003 176.094 0.040 0.000 1.116 19 V CA 1.648 63.980 62.300 0.054 0.000 1.127 19 V CB -0.135 31.722 31.823 0.058 0.000 0.742 19 V HN 2.276 nan 8.190 nan 0.000 0.474 20 G N 0.301 109.132 108.800 0.051 0.000 2.151 20 G HA2 -0.196 3.765 3.960 0.003 0.000 0.156 20 G HA3 -0.196 3.765 3.960 0.003 0.000 0.156 20 G C 0.497 175.421 174.900 0.040 0.000 1.017 20 G CA 0.266 45.401 45.100 0.059 0.000 0.686 20 G HN 0.475 nan 8.290 nan 0.000 0.503 21 K N 0.449 120.867 120.400 0.030 0.000 2.032 21 K HA -0.056 4.266 4.320 0.003 0.000 0.209 21 K C 2.594 179.223 176.600 0.049 0.000 1.048 21 K CA 1.780 58.090 56.287 0.037 0.000 0.927 21 K CB -0.239 32.270 32.500 0.015 0.000 0.712 21 K HN 0.312 nan 8.250 nan 0.000 0.441 22 S N 0.814 116.527 115.700 0.023 0.000 2.368 22 S HA -0.136 4.336 4.470 0.003 0.000 0.224 22 S C 2.249 176.746 174.600 -0.173 0.000 1.029 22 S CA 1.030 59.211 58.200 -0.032 0.000 0.988 22 S CB -0.348 62.873 63.200 0.034 0.000 0.838 22 S HN 0.356 nan 8.310 nan 0.000 0.462 23 C N 1.443 120.618 119.300 -0.208 0.000 2.425 23 C HA 0.040 4.501 4.460 0.003 0.000 0.277 23 C C 2.500 177.502 174.990 0.020 0.000 1.280 23 C CA 0.378 59.287 59.018 -0.180 0.000 1.744 23 C CB -1.506 26.232 27.740 -0.004 0.000 1.989 23 C HN 0.525 nan 8.230 nan 0.000 0.491 24 L N 0.007 121.278 121.223 0.081 0.000 2.017 24 L HA -0.171 4.171 4.340 0.003 0.000 0.208 24 L C 2.559 179.570 176.870 0.235 0.000 1.073 24 L CA 1.137 56.086 54.840 0.181 0.000 0.745 24 L CB -0.641 41.526 42.059 0.181 0.000 0.894 24 L HN 0.308 nan 8.230 nan 0.000 0.432 25 L N -0.296 121.030 121.223 0.172 0.000 2.046 25 L HA -0.186 4.155 4.340 0.003 0.000 0.208 25 L C 2.266 179.142 176.870 0.009 0.000 1.077 25 L CA 1.714 56.608 54.840 0.090 0.000 0.747 25 L CB -0.442 41.668 42.059 0.086 0.000 0.896 25 L HN 0.110 nan 8.230 nan 0.000 0.432 26 L N -0.914 120.287 121.223 -0.036 0.000 2.093 26 L HA -0.174 4.168 4.340 0.003 0.000 0.208 26 L C 2.704 179.559 176.870 -0.026 0.000 1.085 26 L CA 1.131 55.928 54.840 -0.071 0.000 0.755 26 L CB -0.536 41.431 42.059 -0.154 0.000 0.904 26 L HN 0.273 nan 8.230 nan 0.000 0.435 27 R N 0.441 120.965 120.500 0.040 0.000 2.073 27 R HA -0.230 4.111 4.340 0.003 0.000 0.234 27 R C 2.182 178.526 176.300 0.074 0.000 1.134 27 R CA 1.777 57.925 56.100 0.081 0.000 0.952 27 R CB -0.943 29.437 30.300 0.133 0.000 0.850 27 R HN 0.234 nan 8.270 nan 0.000 0.433 28 F N 0.908 120.799 119.950 -0.098 0.000 2.134 28 F HA -0.123 4.406 4.527 0.002 0.000 0.299 28 F C 2.288 177.964 175.800 -0.207 0.000 1.097 28 F CA 1.957 59.831 58.000 -0.211 0.000 1.264 28 F CB -0.582 38.050 39.000 -0.613 0.000 1.001 28 F HN 0.244 nan 8.300 nan 0.000 0.479 29 S N -1.203 114.343 115.700 -0.256 0.000 2.388 29 S HA -0.044 4.427 4.470 0.003 0.000 0.223 29 S C 1.346 175.805 174.600 -0.235 0.000 1.034 29 S CA 1.123 59.131 58.200 -0.321 0.000 0.963 29 S CB -0.319 62.772 63.200 -0.183 0.000 0.827 29 S HN 0.363 nan 8.310 nan 0.000 0.481 30 D N 0.427 120.738 120.400 -0.149 0.000 2.441 30 D HA 0.199 4.841 4.640 0.003 0.000 0.210 30 D C -0.198 176.054 176.300 -0.080 0.000 1.102 30 D CA 0.298 54.234 54.000 -0.107 0.000 0.840 30 D CB -0.120 40.633 40.800 -0.080 0.000 0.990 30 D HN 0.271 nan 8.370 nan 0.000 0.505 31 D N 0.996 121.352 120.400 -0.073 0.000 2.708 31 D HA -0.153 4.489 4.640 0.003 0.000 0.236 31 D C -0.621 175.679 176.300 0.000 0.000 1.146 31 D CA 1.109 55.090 54.000 -0.031 0.000 0.662 31 D CB -1.063 39.711 40.800 -0.043 0.000 1.059 31 D HN 0.332 nan 8.370 nan 0.000 0.428 32 T N -2.220 112.340 114.554 0.010 0.000 2.916 32 T HA 0.655 5.007 4.350 0.003 0.000 0.292 32 T C -0.793 173.963 174.700 0.094 0.000 1.055 32 T CA -0.949 61.171 62.100 0.034 0.000 1.009 32 T CB 2.362 71.228 68.868 -0.004 0.000 1.118 32 T HN 0.160 nan 8.240 nan 0.000 0.497 33 Y N 0.269 120.555 120.300 -0.024 0.000 2.396 33 Y HA 0.531 5.081 4.550 0.001 0.000 0.332 33 Y C -1.101 174.805 175.900 0.009 0.000 1.034 33 Y CA -0.496 57.589 58.100 -0.024 0.000 1.057 33 Y CB 2.176 40.627 38.460 -0.015 0.000 1.220 33 Y HN 0.917 nan 8.280 nan 0.000 0.440 34 T N 5.913 120.052 114.554 -0.692 0.000 2.770 34 T HA 0.315 4.667 4.350 0.003 0.000 0.283 34 T C -0.520 173.825 174.700 -0.592 0.000 0.988 34 T CA -0.754 61.109 62.100 -0.394 0.000 0.957 34 T CB 0.227 69.033 68.868 -0.102 0.000 0.930 34 T HN 0.660 nan 8.240 nan 0.000 0.443 35 N N 3.049 121.632 118.700 -0.195 0.000 2.407 35 N HA 0.006 4.747 4.740 0.003 0.000 0.250 35 N C -0.290 175.208 175.510 -0.020 0.000 1.236 35 N CA -0.176 52.880 53.050 0.010 0.000 0.879 35 N CB 0.237 38.789 38.487 0.109 0.000 1.088 35 N HN 0.589 nan 8.380 nan 0.000 0.450 36 D N 0.816 121.244 120.400 0.047 0.000 2.686 36 D HA -0.263 4.379 4.640 0.003 0.000 0.235 36 D C -0.600 175.708 176.300 0.013 0.000 1.160 36 D CA 0.758 54.783 54.000 0.041 0.000 0.645 36 D CB -1.318 39.497 40.800 0.025 0.000 1.039 36 D HN 0.475 nan 8.370 nan 0.000 0.423 37 Y N 0.829 121.046 120.300 -0.138 0.000 2.805 37 Y HA 0.109 4.660 4.550 0.002 0.000 0.331 37 Y C 0.158 176.011 175.900 -0.079 0.000 1.241 37 Y CA 0.373 58.384 58.100 -0.149 0.000 1.546 37 Y CB 0.267 38.608 38.460 -0.198 0.000 1.248 37 Y HN 0.107 nan 8.280 nan 0.000 0.559 38 I N 6.010 126.177 120.570 -0.672 0.000 2.571 38 I HA 0.185 4.357 4.170 0.003 0.000 0.289 38 I C -0.726 174.953 176.117 -0.730 0.000 1.115 38 I CA -0.563 60.366 61.300 -0.619 0.000 1.045 38 I CB 1.551 39.388 38.000 -0.272 0.000 1.238 38 I HN 0.575 nan 8.210 nan 0.000 0.424 39 S N 2.645 117.941 115.700 -0.674 0.000 2.513 39 S HA 0.509 4.981 4.470 0.003 0.000 0.299 39 S C 1.075 175.562 174.600 -0.189 0.000 1.087 39 S CA -0.123 57.852 58.200 -0.376 0.000 1.012 39 S CB 1.441 64.489 63.200 -0.254 0.000 1.044 39 S HN 0.787 nan 8.310 nan 0.000 0.485 40 T N 2.485 116.965 114.554 -0.123 0.000 2.770 40 T HA 0.188 4.539 4.350 0.003 0.000 0.263 40 T C 0.816 175.485 174.700 -0.052 0.000 1.039 40 T CA 0.827 62.881 62.100 -0.077 0.000 1.142 40 T CB -0.448 68.384 68.868 -0.059 0.000 0.868 40 T HN 0.566 nan 8.240 nan 0.000 0.435 41 I N 2.463 123.005 120.570 -0.045 0.000 2.304 41 I HA 0.479 4.651 4.170 0.003 0.000 0.291 41 I C 1.072 177.179 176.117 -0.015 0.000 1.018 41 I CA -1.014 60.269 61.300 -0.029 0.000 1.260 41 I CB 1.134 39.115 38.000 -0.031 0.000 1.390 41 I HN 0.293 nan 8.210 nan 0.000 0.475 42 G N 5.378 114.177 108.800 -0.002 0.000 2.569 42 G HA2 0.337 4.299 3.960 0.003 0.000 0.249 42 G HA3 0.337 4.299 3.960 0.003 0.000 0.249 42 G C -0.006 174.905 174.900 0.019 0.000 1.216 42 G CA -0.453 44.664 45.100 0.029 0.000 0.845 42 G HN 0.375 nan 8.290 nan 0.000 0.568 43 V N 1.682 121.622 119.914 0.044 0.000 2.617 43 V HA -0.022 4.100 4.120 0.003 0.000 0.304 43 V C 1.167 177.251 176.094 -0.018 0.000 1.040 43 V CA 0.436 62.732 62.300 -0.007 0.000 1.149 43 V CB 1.222 33.051 31.823 0.010 0.000 0.914 43 V HN 0.932 nan 8.190 nan 0.000 0.487 44 D N 3.148 123.477 120.400 -0.118 0.000 2.454 44 D HA 0.150 4.792 4.640 0.003 0.000 0.247 44 D C 0.170 176.407 176.300 -0.105 0.000 1.143 44 D CA 0.940 54.877 54.000 -0.106 0.000 0.972 44 D CB 0.408 41.047 40.800 -0.269 0.000 1.070 44 D HN 0.460 nan 8.370 nan 0.000 0.433 45 F N -1.630 118.122 119.950 -0.332 0.000 2.685 45 F HA 0.675 5.203 4.527 0.003 0.000 0.315 45 F C -1.091 174.520 175.800 -0.315 0.000 1.126 45 F CA -1.201 56.515 58.000 -0.473 0.000 0.950 45 F CB 1.043 39.337 39.000 -1.176 0.000 1.360 45 F HN -0.405 nan 8.300 nan 0.000 0.469 46 K N 1.733 122.153 120.400 0.034 0.000 2.375 46 K HA 0.637 4.959 4.320 0.003 0.000 0.249 46 K C -1.525 175.125 176.600 0.083 0.000 0.942 46 K CA -0.519 55.769 56.287 0.000 0.000 0.806 46 K CB 3.000 35.465 32.500 -0.057 0.000 1.227 46 K HN 0.766 nan 8.250 nan 0.000 0.430 47 I N 1.707 122.305 120.570 0.046 0.000 2.378 47 I HA 0.338 4.510 4.170 0.003 0.000 0.291 47 I C -0.274 175.814 176.117 -0.048 0.000 0.992 47 I CA -0.497 60.812 61.300 0.014 0.000 1.154 47 I CB 1.576 39.592 38.000 0.026 0.000 1.315 47 I HN 0.310 nan 8.210 nan 0.000 0.448 48 K N 4.105 124.477 120.400 -0.047 0.000 2.535 48 K HA 0.496 4.818 4.320 0.003 0.000 0.250 48 K C -1.281 175.288 176.600 -0.051 0.000 0.948 48 K CA -0.452 55.770 56.287 -0.108 0.000 0.796 48 K CB 1.744 34.081 32.500 -0.271 0.000 1.216 48 K HN 0.517 nan 8.250 nan 0.000 0.432 49 T N 3.269 117.783 114.554 -0.067 0.000 2.767 49 T HA 0.375 4.726 4.350 0.003 0.000 0.288 49 T C -0.413 174.276 174.700 -0.019 0.000 0.963 49 T CA -0.669 61.409 62.100 -0.037 0.000 1.019 49 T CB 0.823 69.672 68.868 -0.033 0.000 0.923 49 T HN 0.402 nan 8.240 nan 0.000 0.468 50 V N 0.770 120.700 119.914 0.027 0.000 2.815 50 V HA 0.774 4.896 4.120 0.003 0.000 0.314 50 V C -0.450 175.672 176.094 0.047 0.000 1.064 50 V CA -1.256 61.077 62.300 0.056 0.000 0.952 50 V CB 1.991 33.901 31.823 0.145 0.000 1.020 50 V HN 0.566 nan 8.190 nan 0.000 0.439 51 E N 1.995 122.222 120.200 0.046 0.000 2.200 51 E HA 0.678 5.029 4.350 0.003 0.000 0.283 51 E C -1.265 175.374 176.600 0.064 0.000 1.015 51 E CA -0.239 56.185 56.400 0.040 0.000 0.819 51 E CB 1.469 31.184 29.700 0.027 0.000 1.081 51 E HN 0.732 nan 8.360 nan 0.000 0.397 52 L N 4.279 125.544 121.223 0.070 0.000 2.457 52 L HA 0.313 4.655 4.340 0.003 0.000 0.266 52 L C -1.245 175.679 176.870 0.090 0.000 0.979 52 L CA -0.285 54.612 54.840 0.095 0.000 0.857 52 L CB 1.272 43.412 42.059 0.135 0.000 1.213 52 L HN 0.541 nan 8.230 nan 0.000 0.418 53 D N 4.133 124.578 120.400 0.074 0.000 2.704 53 D HA -0.159 4.483 4.640 0.003 0.000 0.232 53 D C 1.244 177.576 176.300 0.055 0.000 1.183 53 D CA 1.734 55.772 54.000 0.064 0.000 0.647 53 D CB -1.051 39.794 40.800 0.076 0.000 1.013 53 D HN 1.125 nan 8.370 nan 0.000 0.415 54 G N -0.591 108.232 108.800 0.039 0.000 2.179 54 G HA2 -0.375 3.587 3.960 0.003 0.000 0.257 54 G HA3 -0.375 3.587 3.960 0.003 0.000 0.257 54 G C 0.160 175.064 174.900 0.007 0.000 1.010 54 G CA 0.729 45.841 45.100 0.020 0.000 0.736 54 G HN 0.530 nan 8.290 nan 0.000 0.513 55 K N -0.007 120.403 120.400 0.017 0.000 2.316 55 K HA 0.501 4.822 4.320 0.003 0.000 0.251 55 K C -0.589 175.992 176.600 -0.030 0.000 0.934 55 K CA -0.680 55.589 56.287 -0.030 0.000 0.802 55 K CB 1.835 34.337 32.500 0.003 0.000 1.171 55 K HN 0.036 nan 8.250 nan 0.000 0.426 56 T N 2.129 116.636 114.554 -0.079 0.000 2.723 56 T HA 0.199 4.551 4.350 0.003 0.000 0.297 56 T C -0.205 174.463 174.700 -0.053 0.000 0.925 56 T CA -0.397 61.678 62.100 -0.041 0.000 1.030 56 T CB 0.295 69.147 68.868 -0.026 0.000 0.905 56 T HN 0.158 nan 8.240 nan 0.000 0.502 57 V N 5.092 124.984 119.914 -0.037 0.000 2.357 57 V HA 0.387 4.509 4.120 0.003 0.000 0.284 57 V C 0.333 176.357 176.094 -0.117 0.000 1.018 57 V CA -0.951 61.282 62.300 -0.111 0.000 0.841 57 V CB 1.454 33.227 31.823 -0.083 0.000 0.991 57 V HN 0.680 nan 8.190 nan 0.000 0.437 58 K N 5.365 125.626 120.400 -0.232 0.000 2.227 58 K HA 0.622 4.944 4.320 0.003 0.000 0.280 58 K C -1.180 175.314 176.600 -0.176 0.000 1.041 58 K CA -0.486 55.651 56.287 -0.250 0.000 0.905 58 K CB 0.761 32.935 32.500 -0.543 0.000 1.068 58 K HN 0.612 nan 8.250 nan 0.000 0.470 59 L N 4.331 125.531 121.223 -0.039 0.000 2.313 59 L HA 0.341 4.683 4.340 0.003 0.000 0.283 59 L C -0.425 176.475 176.870 0.051 0.000 1.013 59 L CA -0.738 54.149 54.840 0.079 0.000 0.816 59 L CB 1.800 43.976 42.059 0.195 0.000 1.236 59 L HN 0.642 nan 8.230 nan 0.000 0.419 60 Q N 4.112 123.952 119.800 0.066 0.000 2.368 60 Q HA 0.576 4.918 4.340 0.003 0.000 0.263 60 Q C -1.315 174.737 176.000 0.087 0.000 1.009 60 Q CA -0.418 55.378 55.803 -0.011 0.000 0.818 60 Q CB 1.305 29.968 28.738 -0.125 0.000 1.239 60 Q HN 0.588 nan 8.270 nan 0.000 0.464 61 I N 3.934 124.532 120.570 0.047 0.000 2.362 61 I HA 0.374 4.546 4.170 0.003 0.000 0.289 61 I C -0.968 175.214 176.117 0.108 0.000 0.994 61 I CA -0.634 60.767 61.300 0.169 0.000 1.158 61 I CB 0.912 39.018 38.000 0.176 0.000 1.315 61 I HN 0.562 nan 8.210 nan 0.000 0.451 62 W N 4.795 126.161 121.300 0.109 0.000 2.438 62 W HA 0.437 5.099 4.660 0.003 0.000 0.324 62 W C 0.109 176.765 176.519 0.228 0.000 1.119 62 W CA 0.029 57.471 57.345 0.163 0.000 1.221 62 W CB 0.874 30.325 29.460 -0.016 0.000 1.253 62 W HN 0.325 nan 8.180 nan 0.000 0.555 63 D N -0.474 120.204 120.400 0.464 0.000 2.414 63 D HA 0.264 4.906 4.640 0.003 0.000 0.241 63 D C 1.102 177.574 176.300 0.286 0.000 1.008 63 D CA -0.433 53.761 54.000 0.324 0.000 1.001 63 D CB 1.742 42.645 40.800 0.172 0.000 1.277 63 D HN 0.361 nan 8.370 nan 0.000 0.538 64 T N -0.920 113.670 114.554 0.061 0.000 3.081 64 T HA 0.302 4.654 4.350 0.003 0.000 0.255 64 T C 1.251 175.878 174.700 -0.121 0.000 1.113 64 T CA 0.633 62.609 62.100 -0.205 0.000 1.082 64 T CB -0.188 68.529 68.868 -0.251 0.000 0.939 64 T HN 0.807 nan 8.240 nan 0.000 0.506 65 A N 0.603 123.420 122.820 -0.006 0.000 2.826 65 A HA 0.091 4.413 4.320 0.003 0.000 0.274 65 A C 1.884 179.460 177.584 -0.013 0.000 1.443 65 A CA 1.279 53.321 52.037 0.009 0.000 0.833 65 A CB -2.314 16.704 19.000 0.030 0.000 1.023 65 A HN 2.132 nan 8.150 nan 0.000 0.600 66 G N -2.428 106.355 108.800 -0.029 0.000 2.179 66 G HA2 -0.384 3.578 3.960 0.003 0.000 0.260 66 G HA3 -0.384 3.578 3.960 0.003 0.000 0.260 66 G C 0.658 175.535 174.900 -0.038 0.000 0.977 66 G CA 1.210 46.293 45.100 -0.029 0.000 0.641 66 G HN 1.111 nan 8.290 nan 0.000 0.533 67 Q N 0.111 119.875 119.800 -0.060 0.000 2.364 67 Q HA -0.053 4.288 4.340 0.003 0.000 0.207 67 Q C 2.371 178.376 176.000 0.008 0.000 0.970 67 Q CA 1.267 57.049 55.803 -0.035 0.000 0.888 67 Q CB -0.083 28.595 28.738 -0.100 0.000 0.951 67 Q HN 0.854 nan 8.270 nan 0.000 0.469 68 E N 1.025 121.217 120.200 -0.014 0.000 2.418 68 E HA -0.197 4.155 4.350 0.003 0.000 0.197 68 E C 1.613 178.261 176.600 0.079 0.000 1.026 68 E CA 0.512 56.984 56.400 0.121 0.000 0.862 68 E CB -0.136 29.584 29.700 0.033 0.000 0.799 68 E HN 0.286 nan 8.360 nan 0.000 0.518 69 R N 0.269 120.713 120.500 -0.095 0.000 2.096 69 R HA -0.119 4.222 4.340 0.003 0.000 0.240 69 R C 0.792 176.715 176.300 -0.629 0.000 1.139 69 R CA 1.806 57.671 56.100 -0.392 0.000 0.952 69 R CB -0.195 29.778 30.300 -0.544 0.000 0.854 69 R HN 0.202 nan 8.270 nan 0.000 0.436 70 F N 0.191 120.190 119.950 0.082 0.000 2.772 70 F HA 0.407 4.936 4.527 0.003 0.000 0.302 70 F C -0.133 175.709 175.800 0.070 0.000 1.136 70 F CA -0.644 57.393 58.000 0.062 0.000 1.322 70 F CB 0.589 39.614 39.000 0.040 0.000 0.967 70 F HN -0.069 nan 8.300 nan 0.000 0.513 71 R N 0.472 121.087 120.500 0.192 0.000 3.209 71 R HA -0.165 4.177 4.340 0.003 0.000 0.252 71 R C 0.096 176.504 176.300 0.180 0.000 0.958 71 R CA 0.853 57.068 56.100 0.192 0.000 0.651 71 R CB -2.378 27.940 30.300 0.030 0.000 1.142 71 R HN 0.407 nan 8.270 nan 0.000 0.441 72 T N -2.760 111.901 114.554 0.178 0.000 3.355 72 T HA 0.399 4.751 4.350 0.003 0.000 0.276 72 T C 0.577 175.322 174.700 0.076 0.000 1.003 72 T CA -0.584 61.591 62.100 0.125 0.000 0.943 72 T CB 0.154 69.094 68.868 0.120 0.000 1.158 72 T HN 0.252 nan 8.240 nan 0.000 0.513 73 I N 3.926 124.557 120.570 0.102 0.000 2.598 73 I HA 0.104 4.276 4.170 0.003 0.000 0.284 73 I C 1.037 177.141 176.117 -0.022 0.000 1.140 73 I CA -0.235 61.053 61.300 -0.020 0.000 1.420 73 I CB 0.771 38.756 38.000 -0.025 0.000 1.387 73 I HN 0.451 nan 8.210 nan 0.000 0.553 74 T N 1.883 116.393 114.554 -0.074 0.000 2.888 74 T HA -0.007 4.345 4.350 0.003 0.000 0.301 74 T C 1.351 176.017 174.700 -0.056 0.000 1.001 74 T CA -0.231 61.840 62.100 -0.047 0.000 1.147 74 T CB 1.156 70.009 68.868 -0.025 0.000 0.931 74 T HN 0.789 nan 8.240 nan 0.000 0.541 75 S N 2.658 118.273 115.700 -0.142 0.000 2.402 75 S HA -0.234 4.238 4.470 0.003 0.000 0.233 75 S C 2.193 176.793 174.600 -0.000 0.000 1.030 75 S CA 1.463 59.524 58.200 -0.232 0.000 1.003 75 S CB -1.192 61.789 63.200 -0.365 0.000 0.813 75 S HN 1.028 nan 8.310 nan 0.000 0.477 76 S N 0.062 115.750 115.700 -0.020 0.000 2.419 76 S HA -0.204 4.268 4.470 0.003 0.000 0.235 76 S C 1.663 176.212 174.600 -0.085 0.000 1.019 76 S CA 1.037 59.216 58.200 -0.035 0.000 0.982 76 S CB -1.171 62.007 63.200 -0.036 0.000 0.789 76 S HN 0.659 nan 8.310 nan 0.000 0.490 77 Y N 1.872 122.020 120.300 -0.253 0.000 2.193 77 Y HA -0.167 4.384 4.550 0.002 0.000 0.285 77 Y C 1.670 177.276 175.900 -0.491 0.000 1.166 77 Y CA 1.282 59.121 58.100 -0.435 0.000 1.181 77 Y CB -0.700 37.443 38.460 -0.527 0.000 0.976 77 Y HN 0.368 nan 8.280 nan 0.000 0.520 78 Y N -0.027 120.182 120.300 -0.151 0.000 2.544 78 Y HA 0.080 4.632 4.550 0.003 0.000 0.286 78 Y C 0.918 176.684 175.900 -0.224 0.000 1.141 78 Y CA -0.128 57.858 58.100 -0.191 0.000 1.299 78 Y CB -0.189 38.265 38.460 -0.009 0.000 1.030 78 Y HN -0.280 nan 8.280 nan 0.000 0.543 79 R N 0.989 121.431 120.500 -0.097 0.000 2.502 79 R HA 0.056 4.398 4.340 0.003 0.000 0.292 79 R C 1.308 177.478 176.300 -0.216 0.000 0.998 79 R CA 0.826 56.854 56.100 -0.119 0.000 1.056 79 R CB -0.502 29.723 30.300 -0.125 0.000 0.939 79 R HN 0.598 nan 8.270 nan 0.000 0.411 80 G N 1.643 110.334 108.800 -0.183 0.000 2.168 80 G HA2 -0.345 3.616 3.960 0.003 0.000 0.263 80 G HA3 -0.345 3.616 3.960 0.003 0.000 0.263 80 G C 0.202 174.834 174.900 -0.447 0.000 0.977 80 G CA 0.674 45.617 45.100 -0.261 0.000 0.659 80 G HN 0.773 nan 8.290 nan 0.000 0.533 81 S N -1.040 114.446 115.700 -0.358 0.000 2.564 81 S HA 0.544 5.015 4.470 0.003 0.000 0.278 81 S C 0.773 175.149 174.600 -0.373 0.000 1.333 81 S CA 0.546 58.533 58.200 -0.355 0.000 1.048 81 S CB 1.025 64.091 63.200 -0.222 0.000 0.900 81 S HN 0.457 nan 8.310 nan 0.000 0.505 82 H N 1.638 120.676 119.070 -0.054 0.000 2.604 82 H HA 0.433 4.991 4.556 0.003 0.000 0.273 82 H C 1.074 176.333 175.328 -0.114 0.000 0.971 82 H CA 0.319 56.304 56.048 -0.105 0.000 1.249 82 H CB 0.577 30.234 29.762 -0.176 0.000 1.449 82 H HN 0.829 nan 8.280 nan 0.000 0.512 83 G N 0.203 109.021 108.800 0.030 0.000 2.746 83 G HA2 0.557 4.519 3.960 0.003 0.000 0.297 83 G HA3 0.557 4.519 3.960 0.003 0.000 0.297 83 G C -1.506 173.404 174.900 0.018 0.000 1.426 83 G CA -0.596 44.508 45.100 0.008 0.000 0.989 83 G HN 0.078 nan 8.290 nan 0.000 0.520 84 I N 1.664 122.247 120.570 0.021 0.000 2.499 84 I HA 0.390 4.562 4.170 0.003 0.000 0.288 84 I C -0.608 175.520 176.117 0.019 0.000 1.048 84 I CA -0.709 60.613 61.300 0.035 0.000 1.062 84 I CB 2.374 40.427 38.000 0.089 0.000 1.238 84 I HN 0.229 nan 8.210 nan 0.000 0.426 85 I N 6.918 127.483 120.570 -0.009 0.000 2.312 85 I HA 0.379 4.551 4.170 0.003 0.000 0.290 85 I C -0.260 175.842 176.117 -0.025 0.000 1.008 85 I CA -0.396 60.871 61.300 -0.055 0.000 1.226 85 I CB 1.076 38.968 38.000 -0.180 0.000 1.371 85 I HN 0.355 nan 8.210 nan 0.000 0.468 86 I N 7.238 127.821 120.570 0.022 0.000 2.315 86 I HA 0.315 4.487 4.170 0.003 0.000 0.291 86 I C -0.329 175.834 176.117 0.077 0.000 1.006 86 I CA -0.655 60.672 61.300 0.045 0.000 1.265 86 I CB 1.280 39.360 38.000 0.133 0.000 1.387 86 I HN 0.196 nan 8.210 nan 0.000 0.475 87 V N 7.196 127.126 119.914 0.025 0.000 2.513 87 V HA 0.448 4.570 4.120 0.003 0.000 0.299 87 V C -0.509 175.669 176.094 0.139 0.000 1.035 87 V CA -0.631 61.688 62.300 0.032 0.000 0.889 87 V CB 1.361 33.160 31.823 -0.039 0.000 0.988 87 V HN 0.655 nan 8.190 nan 0.000 0.440 88 Y N 1.010 121.371 120.300 0.102 0.000 2.693 88 Y HA 0.858 5.410 4.550 0.004 0.000 0.331 88 Y C -0.803 175.167 175.900 0.117 0.000 1.092 88 Y CA -1.479 56.697 58.100 0.126 0.000 1.131 88 Y CB 1.434 40.007 38.460 0.188 0.000 1.318 88 Y HN 0.503 nan 8.280 nan 0.000 0.510 89 D N 0.768 121.266 120.400 0.163 0.000 2.408 89 D HA 0.192 4.834 4.640 0.003 0.000 0.243 89 D C 0.778 177.181 176.300 0.173 0.000 1.075 89 D CA -0.633 53.401 54.000 0.057 0.000 0.832 89 D CB 2.160 43.023 40.800 0.104 0.000 1.162 89 D HN 0.733 nan 8.370 nan 0.000 0.515 90 V N 2.201 122.145 119.914 0.050 0.000 3.026 90 V HA -0.105 4.016 4.120 0.003 0.000 0.265 90 V C 1.477 177.652 176.094 0.135 0.000 1.121 90 V CA 2.174 64.576 62.300 0.169 0.000 1.142 90 V CB -1.377 30.506 31.823 0.101 0.000 0.730 90 V HN 0.700 nan 8.190 nan 0.000 0.503 91 T N -3.443 111.172 114.554 0.102 0.000 3.107 91 T HA 0.149 4.500 4.350 0.003 0.000 0.249 91 T C 0.455 175.207 174.700 0.087 0.000 1.096 91 T CA 0.505 62.651 62.100 0.077 0.000 1.012 91 T CB -0.139 68.763 68.868 0.057 0.000 0.977 91 T HN 0.552 nan 8.240 nan 0.000 0.527 92 D N 0.794 121.271 120.400 0.128 0.000 2.421 92 D HA 0.256 4.898 4.640 0.003 0.000 0.254 92 D C 0.877 177.264 176.300 0.145 0.000 1.238 92 D CA -0.435 53.638 54.000 0.122 0.000 0.919 92 D CB 1.952 42.827 40.800 0.125 0.000 1.152 92 D HN 0.017 nan 8.370 nan 0.000 0.552 93 Q N 2.511 122.368 119.800 0.095 0.000 2.096 93 Q HA -0.194 4.148 4.340 0.003 0.000 0.204 93 Q C 1.392 177.453 176.000 0.101 0.000 0.982 93 Q CA 1.857 57.711 55.803 0.084 0.000 0.850 93 Q CB 0.125 28.887 28.738 0.041 0.000 0.901 93 Q HN 0.469 nan 8.270 nan 0.000 0.422 94 E N -0.370 119.877 120.200 0.078 0.000 2.110 94 E HA -0.157 4.195 4.350 0.003 0.000 0.193 94 E C 1.858 178.505 176.600 0.077 0.000 0.988 94 E CA 1.599 58.034 56.400 0.058 0.000 0.804 94 E CB -0.467 29.262 29.700 0.048 0.000 0.745 94 E HN 0.482 nan 8.360 nan 0.000 0.458 95 S N -0.683 115.099 115.700 0.137 0.000 2.382 95 S HA -0.171 4.300 4.470 0.003 0.000 0.228 95 S C 2.069 176.775 174.600 0.178 0.000 1.027 95 S CA 0.996 59.312 58.200 0.193 0.000 0.991 95 S CB -0.764 62.584 63.200 0.246 0.000 0.823 95 S HN 0.373 nan 8.310 nan 0.000 0.469 96 F N 3.736 123.654 119.950 -0.054 0.000 2.113 96 F HA 0.009 4.538 4.527 0.003 0.000 0.297 96 F C 2.003 177.581 175.800 -0.370 0.000 1.103 96 F CA 1.613 59.363 58.000 -0.417 0.000 1.248 96 F CB -0.671 37.957 39.000 -0.621 0.000 0.999 96 F HN 0.140 nan 8.300 nan 0.000 0.475 97 N N 0.691 119.245 118.700 -0.243 0.000 2.149 97 N HA -0.137 4.605 4.740 0.003 0.000 0.188 97 N C 2.103 177.438 175.510 -0.291 0.000 1.019 97 N CA 1.352 54.215 53.050 -0.311 0.000 0.857 97 N CB -1.306 37.112 38.487 -0.115 0.000 0.997 97 N HN 0.467 nan 8.380 nan 0.000 0.426 98 G N 0.508 109.215 108.800 -0.154 0.000 2.498 98 G HA2 -0.144 3.818 3.960 0.003 0.000 0.219 98 G HA3 -0.144 3.818 3.960 0.003 0.000 0.219 98 G C 1.603 176.473 174.900 -0.050 0.000 1.119 98 G CA 0.456 45.502 45.100 -0.090 0.000 0.766 98 G HN 0.204 nan 8.290 nan 0.000 0.552 99 V N 0.641 120.489 119.914 -0.111 0.000 2.490 99 V HA -0.185 3.937 4.120 0.003 0.000 0.250 99 V C 2.667 178.779 176.094 0.030 0.000 1.061 99 V CA 2.194 64.499 62.300 0.009 0.000 1.064 99 V CB -0.349 31.314 31.823 -0.267 0.000 0.670 99 V HN 0.496 nan 8.190 nan 0.000 0.461 100 K N -0.136 120.205 120.400 -0.097 0.000 2.063 100 K HA -0.233 4.089 4.320 0.003 0.000 0.208 100 K C 2.247 178.830 176.600 -0.029 0.000 1.048 100 K CA 1.857 58.160 56.287 0.027 0.000 0.928 100 K CB -0.221 32.266 32.500 -0.021 0.000 0.713 100 K HN 0.369 nan 8.250 nan 0.000 0.442 101 M N -0.094 119.422 119.600 -0.141 0.000 2.132 101 M HA -0.149 4.332 4.480 0.003 0.000 0.263 101 M C 1.382 177.553 176.300 -0.216 0.000 1.065 101 M CA 1.702 56.856 55.300 -0.244 0.000 1.122 101 M CB -0.739 31.608 32.600 -0.422 0.000 1.365 101 M HN 0.290 nan 8.290 nan 0.000 0.411 102 W N 0.875 122.198 121.300 0.038 0.000 2.363 102 W HA -0.150 4.512 4.660 0.003 0.000 0.296 102 W C 2.273 178.836 176.519 0.074 0.000 1.212 102 W CA 0.579 57.975 57.345 0.085 0.000 1.260 102 W CB -0.616 28.906 29.460 0.103 0.000 1.131 102 W HN 0.202 nan 8.180 nan 0.000 0.530 103 L N 0.054 121.420 121.223 0.237 0.000 2.042 103 L HA -0.288 4.054 4.340 0.003 0.000 0.210 103 L C 2.485 179.387 176.870 0.054 0.000 1.076 103 L CA 1.458 56.380 54.840 0.136 0.000 0.749 103 L CB -0.919 41.197 42.059 0.095 0.000 0.893 103 L HN 0.099 nan 8.230 nan 0.000 0.432 104 Q N -0.566 119.241 119.800 0.012 0.000 2.124 104 Q HA -0.198 4.143 4.340 0.003 0.000 0.202 104 Q C 2.173 178.131 176.000 -0.070 0.000 0.977 104 Q CA 1.185 56.959 55.803 -0.049 0.000 0.850 104 Q CB -0.025 28.668 28.738 -0.076 0.000 0.901 104 Q HN 0.426 nan 8.270 nan 0.000 0.429 105 E N 0.659 120.863 120.200 0.006 0.000 2.077 105 E HA -0.153 4.198 4.350 0.003 0.000 0.193 105 E C 2.020 178.570 176.600 -0.084 0.000 0.989 105 E CA 0.916 57.341 56.400 0.040 0.000 0.800 105 E CB -0.145 29.752 29.700 0.329 0.000 0.746 105 E HN 0.441 nan 8.360 nan 0.000 0.452 106 I N 1.646 122.224 120.570 0.014 0.000 2.226 106 I HA -0.252 3.920 4.170 0.003 0.000 0.245 106 I C 1.861 177.908 176.117 -0.116 0.000 1.100 106 I CA 1.096 62.367 61.300 -0.047 0.000 1.374 106 I CB -0.232 37.830 38.000 0.103 0.000 1.057 106 I HN -0.066 nan 8.210 nan 0.000 0.413 107 D N 0.440 120.781 120.400 -0.098 0.000 2.149 107 D HA -0.202 4.440 4.640 0.003 0.000 0.198 107 D C 2.200 178.386 176.300 -0.190 0.000 0.990 107 D CA 1.066 54.996 54.000 -0.117 0.000 0.839 107 D CB -0.252 40.488 40.800 -0.101 0.000 0.948 107 D HN 0.296 nan 8.370 nan 0.000 0.460 108 R N -0.801 119.514 120.500 -0.308 0.000 2.075 108 R HA -0.076 4.265 4.340 0.003 0.000 0.226 108 R C 1.506 177.488 176.300 -0.529 0.000 1.114 108 R CA 1.014 56.813 56.100 -0.500 0.000 0.972 108 R CB 0.006 29.847 30.300 -0.765 0.000 0.869 108 R HN 0.271 nan 8.270 nan 0.000 0.437 109 Y N -0.954 119.171 120.300 -0.292 0.000 2.444 109 Y HA 0.421 4.973 4.550 0.003 0.000 0.252 109 Y C 0.672 176.427 175.900 -0.242 0.000 1.091 109 Y CA -0.380 57.528 58.100 -0.319 0.000 1.276 109 Y CB 0.872 38.959 38.460 -0.622 0.000 1.170 109 Y HN 0.094 nan 8.280 nan 0.000 0.517 110 A N 0.542 123.303 122.820 -0.097 0.000 2.281 110 A HA 0.508 4.829 4.320 0.003 0.000 0.329 110 A C 0.285 177.855 177.584 -0.022 0.000 1.122 110 A CA -0.379 51.653 52.037 -0.009 0.000 0.850 110 A CB 0.042 19.059 19.000 0.029 0.000 1.207 110 A HN 0.193 nan 8.150 nan 0.000 0.495 111 T N -0.565 113.981 114.554 -0.013 0.000 2.932 111 T HA 0.233 4.585 4.350 0.003 0.000 0.312 111 T C 1.344 176.030 174.700 -0.024 0.000 1.071 111 T CA 0.235 62.323 62.100 -0.019 0.000 1.128 111 T CB 0.651 69.509 68.868 -0.017 0.000 0.984 111 T HN 1.405 nan 8.240 nan 0.000 0.549 112 S N 0.940 116.624 115.700 -0.028 0.000 2.440 112 S HA -0.150 4.322 4.470 0.003 0.000 0.238 112 S C 1.744 176.328 174.600 -0.027 0.000 1.010 112 S CA 1.119 59.300 58.200 -0.032 0.000 0.972 112 S CB -1.285 61.896 63.200 -0.032 0.000 0.774 112 S HN 1.029 nan 8.310 nan 0.000 0.501 113 T N -0.933 113.608 114.554 -0.022 0.000 3.122 113 T HA 0.348 4.699 4.350 0.003 0.000 0.250 113 T C 0.445 175.131 174.700 -0.023 0.000 1.067 113 T CA -0.190 61.896 62.100 -0.023 0.000 0.966 113 T CB -0.386 68.470 68.868 -0.020 0.000 1.002 113 T HN 0.224 nan 8.240 nan 0.000 0.542 114 V N 3.025 122.929 119.914 -0.017 0.000 2.788 114 V HA 0.178 4.300 4.120 0.003 0.000 0.307 114 V C 0.164 176.248 176.094 -0.017 0.000 1.069 114 V CA -0.473 61.820 62.300 -0.012 0.000 1.173 114 V CB 0.100 31.925 31.823 0.003 0.000 0.925 114 V HN 0.372 nan 8.190 nan 0.000 0.492 115 L N 6.715 127.922 121.223 -0.026 0.000 2.375 115 L HA 0.533 4.875 4.340 0.003 0.000 0.271 115 L C 0.172 177.038 176.870 -0.006 0.000 1.107 115 L CA 0.123 54.945 54.840 -0.029 0.000 0.806 115 L CB 1.221 43.246 42.059 -0.057 0.000 1.146 115 L HN 0.699 nan 8.230 nan 0.000 0.447 116 K N 2.494 122.895 120.400 0.002 0.000 2.375 116 K HA 0.727 5.048 4.320 0.003 0.000 0.249 116 K C -1.417 175.197 176.600 0.024 0.000 0.942 116 K CA -0.785 55.515 56.287 0.023 0.000 0.806 116 K CB 2.904 35.426 32.500 0.036 0.000 1.227 116 K HN 0.252 nan 8.250 nan 0.000 0.430 117 L N 2.417 123.659 121.223 0.032 0.000 2.422 117 L HA 0.517 4.859 4.340 0.003 0.000 0.264 117 L C -2.002 174.924 176.870 0.094 0.000 0.984 117 L CA -0.890 53.975 54.840 0.042 0.000 0.819 117 L CB 1.840 43.884 42.059 -0.024 0.000 1.330 117 L HN 0.585 nan 8.230 nan 0.000 0.410 118 L N 5.289 126.625 121.223 0.189 0.000 2.282 118 L HA 0.725 5.066 4.340 0.003 0.000 0.288 118 L C -1.186 175.891 176.870 0.345 0.000 1.033 118 L CA -0.150 54.881 54.840 0.320 0.000 0.807 118 L CB 1.599 43.918 42.059 0.433 0.000 1.209 118 L HN 0.451 nan 8.230 nan 0.000 0.423 119 V N 4.603 124.646 119.914 0.215 0.000 2.409 119 V HA 0.610 4.731 4.120 0.003 0.000 0.291 119 V C 0.520 176.539 176.094 -0.125 0.000 1.020 119 V CA -0.482 61.834 62.300 0.028 0.000 0.848 119 V CB 1.519 33.276 31.823 -0.110 0.000 0.990 119 V HN 0.890 nan 8.190 nan 0.000 0.430 120 G N 3.245 111.903 108.800 -0.237 0.000 2.475 120 G HA2 0.367 4.329 3.960 0.003 0.000 0.322 120 G HA3 0.367 4.329 3.960 0.003 0.000 0.322 120 G C -0.312 174.348 174.900 -0.401 0.000 1.044 120 G CA -0.296 44.328 45.100 -0.793 0.000 1.047 120 G HN 0.626 nan 8.290 nan 0.000 0.436 121 N N 1.256 119.743 118.700 -0.355 0.000 2.458 121 N HA 0.298 5.040 4.740 0.003 0.000 0.271 121 N C 0.689 176.132 175.510 -0.111 0.000 1.210 121 N CA -0.494 52.453 53.050 -0.172 0.000 0.978 121 N CB 0.484 38.904 38.487 -0.112 0.000 1.206 121 N HN 0.502 nan 8.380 nan 0.000 0.536 122 K N -0.650 119.708 120.400 -0.070 0.000 3.251 122 K HA -0.182 4.140 4.320 0.003 0.000 0.282 122 K C 0.824 177.401 176.600 -0.038 0.000 1.201 122 K CA 0.759 57.021 56.287 -0.043 0.000 0.827 122 K CB -2.734 29.760 32.500 -0.009 0.000 1.286 122 K HN 0.694 nan 8.250 nan 0.000 0.503 123 C N -0.437 118.832 119.300 -0.051 0.000 2.466 123 C HA -0.053 4.408 4.460 0.003 0.000 0.283 123 C C 2.085 177.058 174.990 -0.029 0.000 1.472 123 C CA 0.691 59.691 59.018 -0.030 0.000 1.765 123 C CB -0.578 27.141 27.740 -0.034 0.000 1.724 123 C HN 0.591 nan 8.230 nan 0.000 0.560 124 D N 1.511 121.884 120.400 -0.045 0.000 2.310 124 D HA -0.109 4.533 4.640 0.003 0.000 0.212 124 D C 0.907 177.192 176.300 -0.024 0.000 0.965 124 D CA 0.616 54.589 54.000 -0.044 0.000 0.879 124 D CB -0.410 40.346 40.800 -0.072 0.000 0.921 124 D HN 0.573 nan 8.370 nan 0.000 0.510 125 L N 1.351 122.566 121.223 -0.013 0.000 2.423 125 L HA 0.140 4.482 4.340 0.003 0.000 0.249 125 L C 1.444 178.319 176.870 0.008 0.000 1.276 125 L CA -0.492 54.349 54.840 0.002 0.000 1.199 125 L CB 0.428 42.494 42.059 0.011 0.000 1.407 125 L HN -0.227 nan 8.230 nan 0.000 0.410 126 K N 0.355 120.758 120.400 0.004 0.000 2.097 126 K HA -0.117 4.205 4.320 0.003 0.000 0.205 126 K C 1.081 177.688 176.600 0.012 0.000 1.050 126 K CA 1.116 57.407 56.287 0.008 0.000 0.938 126 K CB 0.141 32.642 32.500 0.002 0.000 0.718 126 K HN 0.447 nan 8.250 nan 0.000 0.442 127 D N 1.000 121.406 120.400 0.011 0.000 2.178 127 D HA -0.090 4.552 4.640 0.003 0.000 0.202 127 D C 1.318 177.628 176.300 0.017 0.000 0.974 127 D CA 1.103 55.110 54.000 0.013 0.000 0.841 127 D CB 0.091 40.898 40.800 0.012 0.000 0.953 127 D HN 0.252 nan 8.370 nan 0.000 0.478 128 K N 0.244 120.656 120.400 0.020 0.000 2.374 128 K HA 0.086 4.408 4.320 0.003 0.000 0.196 128 K C 0.843 177.462 176.600 0.031 0.000 1.023 128 K CA -0.355 55.947 56.287 0.025 0.000 1.103 128 K CB 0.791 33.307 32.500 0.027 0.000 0.848 128 K HN -0.033 nan 8.250 nan 0.000 0.528 129 R N 1.774 122.293 120.500 0.031 0.000 2.537 129 R HA -0.046 4.295 4.340 0.003 0.000 0.281 129 R C 0.749 177.069 176.300 0.033 0.000 0.988 129 R CA 0.320 56.444 56.100 0.040 0.000 1.077 129 R CB 0.547 30.873 30.300 0.044 0.000 0.932 129 R HN 0.051 nan 8.270 nan 0.000 0.409 130 V N 1.557 121.492 119.914 0.035 0.000 3.480 130 V HA 0.206 4.328 4.120 0.003 0.000 0.263 130 V C 0.078 176.158 176.094 -0.023 0.000 1.442 130 V CA -0.235 62.072 62.300 0.011 0.000 1.053 130 V CB 0.789 32.620 31.823 0.014 0.000 0.846 130 V HN 0.336 nan 8.190 nan 0.000 0.440 131 V N 3.354 123.255 119.914 -0.021 0.000 2.368 131 V HA 0.406 4.528 4.120 0.003 0.000 0.266 131 V C 0.269 176.315 176.094 -0.080 0.000 1.045 131 V CA -0.333 61.879 62.300 -0.146 0.000 0.899 131 V CB 0.695 32.387 31.823 -0.218 0.000 1.006 131 V HN 0.400 nan 8.190 nan 0.000 0.470 132 E N 2.773 122.905 120.200 -0.114 0.000 2.360 132 E HA -0.003 4.349 4.350 0.003 0.000 0.269 132 E C 0.596 177.207 176.600 0.020 0.000 1.022 132 E CA 0.034 56.426 56.400 -0.013 0.000 0.887 132 E CB 0.975 30.663 29.700 -0.021 0.000 0.990 132 E HN 0.704 nan 8.360 nan 0.000 0.426 133 Y N 3.989 124.318 120.300 0.050 0.000 2.114 133 Y HA -0.303 4.249 4.550 0.003 0.000 0.282 133 Y C 1.452 177.404 175.900 0.088 0.000 1.165 133 Y CA 2.253 60.450 58.100 0.162 0.000 1.148 133 Y CB 0.291 38.859 38.460 0.179 0.000 0.972 133 Y HN 0.477 nan 8.280 nan 0.000 0.504 134 D N -0.657 119.880 120.400 0.228 0.000 2.144 134 D HA -0.160 4.481 4.640 0.003 0.000 0.200 134 D C 2.372 178.646 176.300 -0.043 0.000 0.978 134 D CA 1.458 55.538 54.000 0.133 0.000 0.833 134 D CB -0.358 40.524 40.800 0.138 0.000 0.961 134 D HN 0.329 nan 8.370 nan 0.000 0.470 135 V N 1.350 121.204 119.914 -0.099 0.000 2.295 135 V HA -0.219 3.903 4.120 0.003 0.000 0.246 135 V C 2.532 178.486 176.094 -0.233 0.000 1.049 135 V CA 1.794 64.005 62.300 -0.149 0.000 1.024 135 V CB -0.785 30.916 31.823 -0.203 0.000 0.648 135 V HN 0.180 nan 8.190 nan 0.000 0.447 136 A N 0.190 122.720 122.820 -0.483 0.000 1.902 136 A HA -0.250 4.071 4.320 0.003 0.000 0.217 136 A C 2.223 179.391 177.584 -0.694 0.000 1.181 136 A CA 2.268 53.917 52.037 -0.646 0.000 0.623 136 A CB -0.482 17.984 19.000 -0.891 0.000 0.818 136 A HN 0.473 nan 8.150 nan 0.000 0.443 137 K N 0.463 120.425 120.400 -0.730 0.000 2.057 137 K HA -0.120 4.201 4.320 0.003 0.000 0.206 137 K C 1.756 178.268 176.600 -0.147 0.000 1.050 137 K CA 2.040 58.066 56.287 -0.436 0.000 0.935 137 K CB -0.393 31.966 32.500 -0.236 0.000 0.715 137 K HN 0.610 nan 8.250 nan 0.000 0.439 138 E N -0.900 119.252 120.200 -0.079 0.000 2.110 138 E HA -0.163 4.189 4.350 0.003 0.000 0.193 138 E C 1.833 178.437 176.600 0.007 0.000 0.988 138 E CA 1.138 57.531 56.400 -0.012 0.000 0.804 138 E CB -0.261 29.446 29.700 0.012 0.000 0.745 138 E HN 0.340 nan 8.360 nan 0.000 0.458 139 F N 1.526 121.424 119.950 -0.087 0.000 2.102 139 F HA -0.186 4.342 4.527 0.003 0.000 0.298 139 F C 2.246 177.995 175.800 -0.084 0.000 1.105 139 F CA 1.459 59.427 58.000 -0.052 0.000 1.239 139 F CB -0.264 38.774 39.000 0.064 0.000 0.991 139 F HN -0.052 nan 8.300 nan 0.000 0.474 140 A N 0.177 122.996 122.820 -0.001 0.000 1.883 140 A HA -0.235 4.087 4.320 0.003 0.000 0.217 140 A C 1.963 179.475 177.584 -0.120 0.000 1.186 140 A CA 2.117 54.121 52.037 -0.055 0.000 0.624 140 A CB -1.158 17.850 19.000 0.014 0.000 0.822 140 A HN 0.459 nan 8.150 nan 0.000 0.444 141 D N 0.112 120.460 120.400 -0.087 0.000 2.106 141 D HA -0.126 4.516 4.640 0.003 0.000 0.191 141 D C 2.116 178.337 176.300 -0.132 0.000 0.997 141 D CA 1.840 55.795 54.000 -0.075 0.000 0.834 141 D CB -0.507 40.269 40.800 -0.041 0.000 0.956 141 D HN 0.442 nan 8.370 nan 0.000 0.448 142 A N 0.077 122.776 122.820 -0.201 0.000 2.172 142 A HA -0.096 4.226 4.320 0.003 0.000 0.216 142 A C 1.405 178.808 177.584 -0.302 0.000 1.154 142 A CA 0.928 52.824 52.037 -0.235 0.000 0.701 142 A CB -0.121 18.729 19.000 -0.251 0.000 0.789 142 A HN 0.186 nan 8.150 nan 0.000 0.465 143 N N -0.488 117.993 118.700 -0.364 0.000 2.291 143 N HA 0.110 4.851 4.740 0.003 0.000 0.244 143 N C -0.814 174.595 175.510 -0.168 0.000 1.216 143 N CA -0.026 52.834 53.050 -0.317 0.000 0.879 143 N CB 0.483 38.671 38.487 -0.499 0.000 1.167 143 N HN 0.371 nan 8.380 nan 0.000 0.515 144 K N 0.815 121.141 120.400 -0.123 0.000 3.117 144 K HA -0.166 4.156 4.320 0.003 0.000 0.269 144 K C -0.359 176.220 176.600 -0.036 0.000 1.098 144 K CA 0.726 56.973 56.287 -0.067 0.000 0.785 144 K CB -1.539 30.925 32.500 -0.061 0.000 1.242 144 K HN 0.420 nan 8.250 nan 0.000 0.491 145 M N -2.468 117.119 119.600 -0.022 0.000 2.501 145 M HA 0.599 5.080 4.480 0.003 0.000 0.293 145 M C -2.913 173.426 176.300 0.065 0.000 1.192 145 M CA -2.527 52.788 55.300 0.025 0.000 0.886 145 M CB 2.184 34.812 32.600 0.047 0.000 1.710 145 M HN -0.334 nan 8.290 nan 0.000 0.457 146 P HA 0.374 nan 4.420 nan 0.000 0.274 146 P C -1.523 175.914 177.300 0.228 0.000 1.260 146 P CA -0.012 63.162 63.100 0.123 0.000 0.793 146 P CB 0.431 32.176 31.700 0.074 0.000 1.048 147 F N 0.282 120.252 119.950 0.034 0.000 2.588 147 F HA 0.585 5.114 4.527 0.003 0.000 0.314 147 F C -2.022 173.807 175.800 0.049 0.000 1.134 147 F CA -0.888 57.137 58.000 0.042 0.000 0.961 147 F CB 0.950 39.959 39.000 0.015 0.000 1.239 147 F HN 0.055 nan 8.300 nan 0.000 0.448 148 L N 4.749 125.651 121.223 -0.535 0.000 2.409 148 L HA 0.527 4.868 4.340 0.003 0.000 0.262 148 L C -0.955 175.489 176.870 -0.710 0.000 0.992 148 L CA -0.863 53.615 54.840 -0.602 0.000 0.817 148 L CB 2.599 44.502 42.059 -0.260 0.000 1.350 148 L HN 0.547 nan 8.230 nan 0.000 0.411 149 E N 1.160 121.044 120.200 -0.526 0.000 2.175 149 E HA 0.514 4.866 4.350 0.003 0.000 0.278 149 E C -0.792 175.703 176.600 -0.175 0.000 0.969 149 E CA -0.497 55.733 56.400 -0.283 0.000 0.796 149 E CB 2.083 31.710 29.700 -0.121 0.000 1.104 149 E HN 0.629 nan 8.360 nan 0.000 0.395 150 T N -1.016 113.448 114.554 -0.150 0.000 2.907 150 T HA 0.576 4.928 4.350 0.003 0.000 0.290 150 T C -0.421 174.225 174.700 -0.090 0.000 1.066 150 T CA -0.968 61.066 62.100 -0.109 0.000 1.012 150 T CB 1.815 70.620 68.868 -0.105 0.000 1.184 150 T HN 0.227 nan 8.240 nan 0.000 0.522 151 S N -0.473 115.180 115.700 -0.077 0.000 2.779 151 S HA 0.580 5.051 4.470 0.003 0.000 0.293 151 S C 1.134 175.671 174.600 -0.105 0.000 1.150 151 S CA -0.176 57.965 58.200 -0.097 0.000 1.057 151 S CB 0.602 63.735 63.200 -0.112 0.000 1.021 151 S HN 1.134 nan 8.310 nan 0.000 0.485 152 A N 4.852 127.618 122.820 -0.089 0.000 1.978 152 A HA -0.003 4.319 4.320 0.003 0.000 0.220 152 A C 1.895 179.272 177.584 -0.344 0.000 1.170 152 A CA 1.548 53.547 52.037 -0.062 0.000 0.636 152 A CB -0.651 18.406 19.000 0.094 0.000 0.810 152 A HN 0.905 nan 8.150 nan 0.000 0.448 153 L N 0.036 120.848 121.223 -0.686 0.000 2.005 153 L HA -0.166 4.176 4.340 0.003 0.000 0.207 153 L C 1.810 178.362 176.870 -0.530 0.000 1.072 153 L CA 2.422 56.534 54.840 -1.213 0.000 0.744 153 L CB -0.257 41.299 42.059 -0.839 0.000 0.895 153 L HN 0.592 nan 8.230 nan 0.000 0.433 154 D N -2.034 118.194 120.400 -0.287 0.000 2.398 154 D HA 0.005 4.646 4.640 0.003 0.000 0.210 154 D C 1.103 177.349 176.300 -0.090 0.000 1.094 154 D CA 0.788 54.697 54.000 -0.153 0.000 0.839 154 D CB 0.375 41.108 40.800 -0.110 0.000 0.963 154 D HN 0.469 nan 8.370 nan 0.000 0.506 155 S N -2.323 113.326 115.700 -0.085 0.000 2.659 155 S HA -0.227 4.245 4.470 0.003 0.000 0.264 155 S C 0.349 174.941 174.600 -0.013 0.000 1.310 155 S CA 0.730 58.915 58.200 -0.025 0.000 1.262 155 S CB -2.945 60.255 63.200 -0.000 0.000 1.548 155 S HN 0.285 nan 8.310 nan 0.000 0.657 156 T N 4.009 118.540 114.554 -0.038 0.000 2.750 156 T HA 0.283 4.634 4.350 0.003 0.000 0.277 156 T C 0.917 175.599 174.700 -0.030 0.000 0.996 156 T CA 1.017 63.096 62.100 -0.035 0.000 1.195 156 T CB -0.208 68.630 68.868 -0.051 0.000 0.963 156 T HN 0.665 nan 8.240 nan 0.000 0.516 157 N N 1.206 119.896 118.700 -0.016 0.000 2.815 157 N HA -0.183 4.559 4.740 0.003 0.000 0.247 157 N C 1.129 176.640 175.510 0.002 0.000 1.030 157 N CA 0.908 53.945 53.050 -0.022 0.000 0.881 157 N CB -1.557 36.890 38.487 -0.067 0.000 1.134 157 N HN 0.459 nan 8.380 nan 0.000 0.582 158 V N 0.468 120.414 119.914 0.054 0.000 2.244 158 V HA -0.205 3.917 4.120 0.003 0.000 0.244 158 V C 2.338 178.577 176.094 0.241 0.000 1.042 158 V CA 2.419 64.801 62.300 0.138 0.000 1.006 158 V CB -0.379 31.557 31.823 0.187 0.000 0.641 158 V HN 0.367 nan 8.190 nan 0.000 0.446 159 E N 0.530 120.890 120.200 0.267 0.000 2.085 159 E HA -0.266 4.086 4.350 0.003 0.000 0.194 159 E C 1.780 178.501 176.600 0.203 0.000 0.994 159 E CA 1.805 58.417 56.400 0.354 0.000 0.801 159 E CB -0.269 29.600 29.700 0.282 0.000 0.743 159 E HN 0.578 nan 8.360 nan 0.000 0.453 160 D N -0.339 120.124 120.400 0.105 0.000 2.218 160 D HA -0.120 4.522 4.640 0.003 0.000 0.204 160 D C 1.685 177.974 176.300 -0.018 0.000 0.976 160 D CA 1.245 55.273 54.000 0.046 0.000 0.853 160 D CB -0.343 40.468 40.800 0.018 0.000 0.939 160 D HN 0.342 nan 8.370 nan 0.000 0.481 161 A N -0.008 122.762 122.820 -0.085 0.000 1.873 161 A HA -0.129 4.193 4.320 0.003 0.000 0.215 161 A C 1.979 179.365 177.584 -0.331 0.000 1.186 161 A CA 0.907 52.799 52.037 -0.241 0.000 0.616 161 A CB -0.902 17.874 19.000 -0.373 0.000 0.823 161 A HN 0.159 nan 8.150 nan 0.000 0.442 162 F N 0.123 119.901 119.950 -0.287 0.000 2.186 162 F HA -0.030 4.498 4.527 0.002 0.000 0.299 162 F C 2.090 177.780 175.800 -0.183 0.000 1.090 162 F CA 1.043 58.793 58.000 -0.416 0.000 1.307 162 F CB -0.364 37.922 39.000 -1.190 0.000 1.019 162 F HN 0.083 nan 8.300 nan 0.000 0.489 163 L N -0.916 120.357 121.223 0.082 0.000 2.093 163 L HA -0.190 4.152 4.340 0.003 0.000 0.208 163 L C 2.360 179.272 176.870 0.070 0.000 1.085 163 L CA 1.431 56.340 54.840 0.115 0.000 0.755 163 L CB -1.257 40.880 42.059 0.131 0.000 0.904 163 L HN 0.109 nan 8.230 nan 0.000 0.435 164 T N -0.083 114.482 114.554 0.018 0.000 2.684 164 T HA -0.275 4.076 4.350 0.003 0.000 0.267 164 T C 1.831 176.532 174.700 0.001 0.000 1.036 164 T CA 1.949 64.051 62.100 0.003 0.000 1.148 164 T CB -0.210 68.642 68.868 -0.026 0.000 0.863 164 T HN 0.184 nan 8.240 nan 0.000 0.436 165 M N 1.927 121.513 119.600 -0.023 0.000 2.099 165 M HA 0.159 4.641 4.480 0.003 0.000 0.262 165 M C 2.347 178.668 176.300 0.034 0.000 1.067 165 M CA 1.548 56.839 55.300 -0.016 0.000 1.124 165 M CB -0.977 31.595 32.600 -0.047 0.000 1.353 165 M HN 0.172 nan 8.290 nan 0.000 0.410 166 A N 0.104 122.993 122.820 0.116 0.000 1.978 166 A HA -0.192 4.129 4.320 0.003 0.000 0.220 166 A C 2.289 179.989 177.584 0.192 0.000 1.170 166 A CA 1.966 54.146 52.037 0.239 0.000 0.636 166 A CB -0.674 18.509 19.000 0.304 0.000 0.810 166 A HN 0.639 nan 8.150 nan 0.000 0.448 167 R N -0.985 119.585 120.500 0.117 0.000 2.119 167 R HA -0.053 4.289 4.340 0.003 0.000 0.222 167 R C 2.411 178.723 176.300 0.020 0.000 1.088 167 R CA 1.233 57.383 56.100 0.084 0.000 0.984 167 R CB -0.264 30.078 30.300 0.071 0.000 0.884 167 R HN 0.664 nan 8.270 nan 0.000 0.447 168 Q N 0.448 120.244 119.800 -0.008 0.000 2.096 168 Q HA -0.158 4.184 4.340 0.003 0.000 0.204 168 Q C 2.037 177.978 176.000 -0.100 0.000 0.982 168 Q CA 1.409 57.188 55.803 -0.041 0.000 0.850 168 Q CB -0.054 28.660 28.738 -0.040 0.000 0.901 168 Q HN 0.375 nan 8.270 nan 0.000 0.422 169 I N 0.525 120.988 120.570 -0.179 0.000 2.162 169 I HA -0.264 3.908 4.170 0.003 0.000 0.238 169 I C 2.529 178.415 176.117 -0.385 0.000 1.076 169 I CA 1.046 62.108 61.300 -0.396 0.000 1.353 169 I CB -0.341 37.171 38.000 -0.813 0.000 1.063 169 I HN 0.116 nan 8.210 nan 0.000 0.408 170 K N 1.460 121.718 120.400 -0.237 0.000 2.103 170 K HA -0.270 4.052 4.320 0.003 0.000 0.207 170 K C 1.985 178.548 176.600 -0.062 0.000 1.048 170 K CA 2.181 58.452 56.287 -0.027 0.000 0.930 170 K CB -0.110 32.539 32.500 0.249 0.000 0.716 170 K HN 0.515 nan 8.250 nan 0.000 0.444 171 E N 0.119 120.294 120.200 -0.041 0.000 2.318 171 E HA -0.078 4.274 4.350 0.003 0.000 0.193 171 E C 1.586 178.157 176.600 -0.047 0.000 0.998 171 E CA 0.969 57.355 56.400 -0.025 0.000 0.859 171 E CB 0.060 29.762 29.700 0.003 0.000 0.812 171 E HN 0.321 nan 8.360 nan 0.000 0.492 172 S N -0.068 115.584 115.700 -0.079 0.000 2.501 172 S HA 0.114 4.585 4.470 0.003 0.000 0.220 172 S C 1.064 175.616 174.600 -0.081 0.000 0.997 172 S CA -0.350 57.806 58.200 -0.073 0.000 0.919 172 S CB -0.235 62.916 63.200 -0.083 0.000 0.778 172 S HN 0.164 nan 8.310 nan 0.000 0.523 173 M N 3.688 123.220 119.600 -0.113 0.000 2.200 173 M HA 0.220 4.702 4.480 0.003 0.000 0.355 173 M C 0.212 176.470 176.300 -0.071 0.000 1.283 173 M CA -0.366 54.867 55.300 -0.112 0.000 1.124 173 M CB 1.153 33.649 32.600 -0.173 0.000 1.625 173 M HN 0.461 nan 8.290 nan 0.000 0.463 174 S N 2.055 117.726 115.700 -0.048 0.000 2.568 174 S HA -0.030 4.442 4.470 0.003 0.000 0.282 174 S C 0.675 175.261 174.600 -0.023 0.000 1.338 174 S CA -0.607 57.577 58.200 -0.027 0.000 1.045 174 S CB 1.090 64.280 63.200 -0.016 0.000 0.873 174 S HN 0.771 nan 8.310 nan 0.000 0.516 175 Q N 1.131 120.926 119.800 -0.008 0.000 2.135 175 Q HA -0.224 4.118 4.340 0.003 0.000 0.204 175 Q C 2.218 178.227 176.000 0.015 0.000 0.981 175 Q CA 2.247 58.053 55.803 0.005 0.000 0.856 175 Q CB -0.550 28.198 28.738 0.017 0.000 0.902 175 Q HN 0.919 nan 8.270 nan 0.000 0.425 176 Q N -0.263 119.545 119.800 0.013 0.000 2.030 176 Q HA -0.214 4.128 4.340 0.003 0.000 0.204 176 Q C 1.760 177.775 176.000 0.025 0.000 0.986 176 Q CA 1.992 57.807 55.803 0.021 0.000 0.843 176 Q CB -0.196 28.552 28.738 0.017 0.000 0.904 176 Q HN 0.650 nan 8.270 nan 0.000 0.420 177 N N -0.172 118.535 118.700 0.012 0.000 2.166 177 N HA -0.166 4.576 4.740 0.003 0.000 0.186 177 N C 1.783 177.294 175.510 0.002 0.000 1.019 177 N CA 0.780 53.838 53.050 0.013 0.000 0.856 177 N CB -0.048 38.435 38.487 -0.006 0.000 0.993 177 N HN 0.156 nan 8.380 nan 0.000 0.426 178 L N 1.646 122.852 121.223 -0.028 0.000 2.109 178 L HA -0.044 4.298 4.340 0.003 0.000 0.207 178 L C 1.538 178.439 176.870 0.051 0.000 1.086 178 L CA 1.512 56.311 54.840 -0.068 0.000 0.760 178 L CB -0.521 41.449 42.059 -0.148 0.000 0.910 178 L HN 0.143 nan 8.230 nan 0.000 0.437 179 N N -0.940 117.808 118.700 0.079 0.000 2.188 179 N HA -0.169 4.573 4.740 0.003 0.000 0.184 179 N C 1.382 176.963 175.510 0.120 0.000 1.018 179 N CA 0.771 53.890 53.050 0.116 0.000 0.858 179 N CB 0.073 38.608 38.487 0.080 0.000 0.989 179 N HN 0.349 nan 8.380 nan 0.000 0.426 180 E N 0.078 120.339 120.200 0.101 0.000 2.338 180 E HA -0.104 4.248 4.350 0.003 0.000 0.197 180 E C 1.712 178.402 176.600 0.151 0.000 1.007 180 E CA 0.941 57.408 56.400 0.111 0.000 0.849 180 E CB -0.063 29.697 29.700 0.100 0.000 0.774 180 E HN 0.521 nan 8.360 nan 0.000 0.506 181 T N -1.594 113.063 114.554 0.172 0.000 3.107 181 T HA 0.002 4.354 4.350 0.003 0.000 0.249 181 T C 1.051 175.928 174.700 0.295 0.000 1.096 181 T CA 0.182 62.414 62.100 0.219 0.000 1.012 181 T CB -0.272 68.716 68.868 0.201 0.000 0.977 181 T HN 0.025 nan 8.240 nan 0.000 0.527 182 T N -0.793 113.917 114.554 0.260 0.000 2.904 182 T HA 0.286 4.638 4.350 0.003 0.000 0.290 182 T C 1.076 175.838 174.700 0.104 0.000 1.018 182 T CA -0.661 61.556 62.100 0.194 0.000 1.075 182 T CB 1.688 70.627 68.868 0.118 0.000 0.986 182 T HN 0.224 nan 8.240 nan 0.000 0.523 183 Q N 1.095 120.815 119.800 -0.133 0.000 2.096 183 Q HA -0.211 4.131 4.340 0.003 0.000 0.204 183 Q C 2.258 178.185 176.000 -0.121 0.000 0.982 183 Q CA 1.943 57.546 55.803 -0.333 0.000 0.850 183 Q CB -0.205 28.039 28.738 -0.824 0.000 0.901 183 Q HN 0.878 nan 8.270 nan 0.000 0.422 184 K N -0.539 119.805 120.400 -0.093 0.000 2.281 184 K HA -0.140 4.182 4.320 0.003 0.000 0.203 184 K C 0.961 177.563 176.600 0.004 0.000 1.046 184 K CA 1.104 57.366 56.287 -0.042 0.000 0.938 184 K CB 0.097 32.576 32.500 -0.035 0.000 0.737 184 K HN -0.047 nan 8.250 nan 0.000 0.458 185 K N 1.546 121.967 120.400 0.034 0.000 2.498 185 K HA 0.027 4.349 4.320 0.003 0.000 0.207 185 K C 1.044 177.692 176.600 0.080 0.000 1.033 185 K CA 0.301 56.623 56.287 0.059 0.000 1.138 185 K CB 0.827 33.372 32.500 0.075 0.000 0.860 185 K HN 0.574 nan 8.250 nan 0.000 0.490 186 E N -0.045 120.204 120.200 0.082 0.000 2.216 186 E HA -0.093 4.258 4.350 0.003 0.000 0.192 186 E C 0.357 177.005 176.600 0.079 0.000 0.988 186 E CA 0.311 56.776 56.400 0.108 0.000 0.834 186 E CB 0.013 29.801 29.700 0.145 0.000 0.772 186 E HN -0.081 nan 8.360 nan 0.000 0.479 187 D N 1.640 122.074 120.400 0.056 0.000 2.346 187 D HA -0.029 4.613 4.640 0.003 0.000 0.267 187 D C 0.125 176.452 176.300 0.045 0.000 1.320 187 D CA 0.071 54.099 54.000 0.045 0.000 0.951 187 D CB 0.727 41.546 40.800 0.033 0.000 1.079 187 D HN 0.006 nan 8.370 nan 0.000 0.509 188 K N 2.153 122.581 120.400 0.047 0.000 2.404 188 K HA 0.149 4.470 4.320 0.003 0.000 0.194 188 K C 1.321 177.942 176.600 0.034 0.000 1.023 188 K CA 0.394 56.707 56.287 0.043 0.000 1.094 188 K CB 0.389 32.917 32.500 0.046 0.000 0.841 188 K HN 0.655 nan 8.250 nan 0.000 0.523 189 G N 2.066 110.884 108.800 0.031 0.000 2.143 189 G HA2 -0.226 3.735 3.960 0.003 0.000 0.249 189 G HA3 -0.226 3.735 3.960 0.003 0.000 0.249 189 G C -0.058 174.857 174.900 0.025 0.000 0.981 189 G CA -0.142 44.973 45.100 0.026 0.000 0.665 189 G HN 0.288 nan 8.290 nan 0.000 0.528 190 N N -0.476 118.241 118.700 0.028 0.000 2.463 190 N HA 0.518 5.260 4.740 0.003 0.000 0.270 190 N C 0.411 175.938 175.510 0.028 0.000 1.205 190 N CA -0.283 52.783 53.050 0.028 0.000 0.974 190 N CB 1.508 40.014 38.487 0.031 0.000 1.197 190 N HN 0.086 nan 8.380 nan 0.000 0.504 191 V N 1.566 121.497 119.914 0.027 0.000 2.546 191 V HA 0.121 4.243 4.120 0.003 0.000 0.284 191 V C 0.569 176.681 176.094 0.030 0.000 1.050 191 V CA -0.779 61.537 62.300 0.026 0.000 0.981 191 V CB 0.968 32.805 31.823 0.024 0.000 0.990 191 V HN 0.570 nan 8.190 nan 0.000 0.474 192 N N 3.568 122.286 118.700 0.030 0.000 2.437 192 N HA 0.186 4.927 4.740 0.003 0.000 0.243 192 N C 0.444 175.972 175.510 0.031 0.000 1.041 192 N CA -0.334 52.736 53.050 0.033 0.000 0.940 192 N CB 1.165 39.671 38.487 0.032 0.000 1.133 192 N HN 0.498 nan 8.380 nan 0.000 0.506 193 L N 3.265 124.508 121.223 0.033 0.000 2.275 193 L HA -0.003 4.338 4.340 0.003 0.000 0.215 193 L C 1.482 178.369 176.870 0.029 0.000 1.119 193 L CA 1.310 56.168 54.840 0.030 0.000 0.790 193 L CB -0.125 41.954 42.059 0.033 0.000 0.919 193 L HN 0.499 nan 8.230 nan 0.000 0.443 194 K N -0.298 120.120 120.400 0.031 0.000 2.577 194 K HA 0.295 4.616 4.320 0.003 0.000 0.210 194 K C 0.529 177.144 176.600 0.025 0.000 1.048 194 K CA -0.136 56.168 56.287 0.028 0.000 1.188 194 K CB 0.191 32.710 32.500 0.032 0.000 0.910 194 K HN 0.194 nan 8.250 nan 0.000 0.483 195 G N 1.714 110.528 108.800 0.024 0.000 2.422 195 G HA2 0.261 4.223 3.960 0.003 0.000 0.317 195 G HA3 0.261 4.223 3.960 0.003 0.000 0.317 195 G C -0.456 174.455 174.900 0.018 0.000 1.210 195 G CA -0.573 44.540 45.100 0.021 0.000 0.930 195 G HN 0.092 nan 8.290 nan 0.000 0.468 196 Q N 0.000 119.809 119.800 0.015 0.000 2.315 196 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 196 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 196 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481