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 1yn6_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGC DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GECVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.090 177.300 -0.351 0.000 1.155 2 P CA 0.000 62.895 63.100 -0.342 0.000 0.800 2 P CB 0.000 31.485 31.700 -0.358 0.000 0.726 3 H N 2.467 121.381 119.070 -0.261 0.000 2.790 3 H HA 0.527 5.113 4.556 0.050 0.000 0.358 3 H C 0.757 175.995 175.328 -0.150 0.000 1.103 3 H CA 1.273 57.182 56.048 -0.233 0.000 1.426 3 H CB 1.365 30.902 29.762 -0.375 0.000 1.424 3 H HN 0.342 nan 8.280 nan 0.000 0.599 4 S N 2.003 117.737 115.700 0.055 0.000 2.611 4 S HA 0.556 5.057 4.470 0.052 0.000 0.268 4 S C -0.775 173.887 174.600 0.104 0.000 1.156 4 S CA -1.113 57.124 58.200 0.061 0.000 0.817 4 S CB 2.531 65.747 63.200 0.027 0.000 1.122 4 S HN 0.596 nan 8.310 nan 0.000 0.466 5 M N 1.301 120.998 119.600 0.162 0.000 2.446 5 M HA 0.704 5.216 4.480 0.052 0.000 0.294 5 M C -1.848 174.639 176.300 0.311 0.000 1.158 5 M CA -0.309 55.137 55.300 0.243 0.000 0.899 5 M CB 1.795 34.586 32.600 0.318 0.000 1.687 5 M HN 0.841 nan 8.290 nan 0.000 0.455 6 R N 2.952 123.679 120.500 0.378 0.000 2.643 6 R HA 0.419 4.791 4.340 0.052 0.000 0.269 6 R C -2.247 174.357 176.300 0.507 0.000 1.037 6 R CA -0.624 55.754 56.100 0.463 0.000 0.894 6 R CB 2.057 32.674 30.300 0.528 0.000 1.238 6 R HN 0.782 nan 8.270 nan 0.000 0.459 7 Y N 1.220 121.829 120.300 0.516 0.000 2.331 7 Y HA 0.443 5.026 4.550 0.055 0.000 0.334 7 Y C -0.454 175.734 175.900 0.480 0.000 0.960 7 Y CA -0.566 57.827 58.100 0.489 0.000 1.130 7 Y CB 1.430 40.080 38.460 0.317 0.000 1.164 7 Y HN 0.347 nan 8.280 nan 0.000 0.458 8 F N 2.760 122.903 119.950 0.322 0.000 2.361 8 F HA 0.396 4.957 4.527 0.056 0.000 0.364 8 F C 0.074 175.959 175.800 0.141 0.000 1.117 8 F CA -1.280 56.851 58.000 0.218 0.000 1.071 8 F CB 0.968 40.110 39.000 0.237 0.000 1.188 8 F HN 0.392 nan 8.300 nan 0.000 0.464 9 E N 1.527 121.858 120.200 0.218 0.000 2.195 9 E HA 0.629 5.010 4.350 0.052 0.000 0.271 9 E C -0.796 175.792 176.600 -0.020 0.000 0.923 9 E CA -0.817 55.596 56.400 0.020 0.000 0.790 9 E CB 2.068 31.813 29.700 0.074 0.000 1.155 9 E HN 0.371 nan 8.360 nan 0.000 0.402 10 T N 1.179 115.608 114.554 -0.209 0.000 2.921 10 T HA 0.586 4.967 4.350 0.052 0.000 0.297 10 T C -1.205 173.413 174.700 -0.136 0.000 1.013 10 T CA -0.682 61.370 62.100 -0.079 0.000 0.990 10 T CB 1.466 70.329 68.868 -0.008 0.000 1.023 10 T HN 0.496 nan 8.240 nan 0.000 0.447 11 A N 2.762 125.609 122.820 0.046 0.000 2.335 11 A HA 0.787 5.138 4.320 0.052 0.000 0.304 11 A C -0.802 176.898 177.584 0.194 0.000 1.118 11 A CA -0.628 51.500 52.037 0.153 0.000 0.757 11 A CB 0.991 20.193 19.000 0.337 0.000 1.188 11 A HN 0.668 nan 8.150 nan 0.000 0.460 12 V N 2.934 122.933 119.914 0.142 0.000 2.409 12 V HA 0.453 4.604 4.120 0.052 0.000 0.291 12 V C 0.631 176.796 176.094 0.117 0.000 1.020 12 V CA -0.430 61.940 62.300 0.117 0.000 0.848 12 V CB 1.535 33.396 31.823 0.063 0.000 0.990 12 V HN 1.070 nan 8.190 nan 0.000 0.430 13 S N 5.614 121.394 115.700 0.134 0.000 2.564 13 S HA 0.452 4.953 4.470 0.052 0.000 0.278 13 S C -0.046 174.596 174.600 0.071 0.000 1.333 13 S CA -0.579 57.694 58.200 0.122 0.000 1.048 13 S CB 0.529 63.831 63.200 0.170 0.000 0.900 13 S HN 0.699 nan 8.310 nan 0.000 0.505 14 R N 2.432 122.970 120.500 0.063 0.000 2.312 14 R HA 0.345 4.716 4.340 0.052 0.000 0.310 14 R C -2.893 173.429 176.300 0.036 0.000 1.064 14 R CA -1.990 54.133 56.100 0.037 0.000 0.983 14 R CB 0.865 31.186 30.300 0.035 0.000 1.139 14 R HN 0.471 nan 8.270 nan 0.000 0.536 15 P HA -0.139 nan 4.420 nan 0.000 0.263 15 P C 0.925 178.240 177.300 0.024 0.000 1.168 15 P CA 1.312 64.430 63.100 0.030 0.000 0.759 15 P CB 0.571 32.279 31.700 0.014 0.000 0.782 16 G N 1.531 110.347 108.800 0.027 0.000 2.267 16 G HA2 -0.241 3.751 3.960 0.052 0.000 0.257 16 G HA3 -0.241 3.751 3.960 0.052 0.000 0.257 16 G C -0.037 174.876 174.900 0.021 0.000 0.998 16 G CA -0.061 45.051 45.100 0.020 0.000 0.620 16 G HN 0.475 nan 8.290 nan 0.000 0.529 17 L N -0.378 120.861 121.223 0.026 0.000 2.334 17 L HA 0.688 5.059 4.340 0.052 0.000 0.270 17 L C 1.407 178.296 176.870 0.031 0.000 1.018 17 L CA -0.683 54.173 54.840 0.027 0.000 0.811 17 L CB 1.471 43.547 42.059 0.028 0.000 1.271 17 L HN 0.104 nan 8.230 nan 0.000 0.443 18 E N 0.532 120.749 120.200 0.029 0.000 2.042 18 E HA -0.032 4.349 4.350 0.052 0.000 0.189 18 E C 0.071 176.695 176.600 0.040 0.000 0.974 18 E CA 1.046 57.463 56.400 0.028 0.000 0.806 18 E CB 0.400 30.113 29.700 0.022 0.000 0.769 18 E HN 0.373 nan 8.360 nan 0.000 0.451 19 E N 2.225 122.452 120.200 0.045 0.000 2.229 19 E HA 0.218 4.599 4.350 0.052 0.000 0.283 19 E C -2.072 174.573 176.600 0.076 0.000 1.030 19 E CA -2.011 54.426 56.400 0.061 0.000 0.836 19 E CB 1.120 30.855 29.700 0.060 0.000 1.068 19 E HN 0.292 nan 8.360 nan 0.000 0.401 20 P HA 0.273 nan 4.420 nan 0.000 0.281 20 P C -0.407 176.971 177.300 0.130 0.000 1.264 20 P CA -0.704 62.467 63.100 0.118 0.000 0.824 20 P CB 1.326 33.120 31.700 0.155 0.000 1.092 21 R N 1.203 121.771 120.500 0.114 0.000 2.340 21 R HA 0.239 4.611 4.340 0.052 0.000 0.300 21 R C -1.227 175.169 176.300 0.160 0.000 1.069 21 R CA -0.313 55.854 56.100 0.111 0.000 0.984 21 R CB 0.018 30.352 30.300 0.057 0.000 1.003 21 R HN 0.536 nan 8.270 nan 0.000 0.459 22 Y N 5.511 125.831 120.300 0.032 0.000 2.350 22 Y HA 0.493 5.075 4.550 0.053 0.000 0.338 22 Y C -1.291 174.633 175.900 0.040 0.000 0.961 22 Y CA -0.916 57.177 58.100 -0.011 0.000 1.100 22 Y CB 1.086 39.541 38.460 -0.010 0.000 1.179 22 Y HN 0.485 nan 8.280 nan 0.000 0.454 23 I N 5.222 125.426 120.570 -0.610 0.000 2.466 23 I HA 0.364 4.566 4.170 0.052 0.000 0.289 23 I C -0.826 174.895 176.117 -0.660 0.000 1.026 23 I CA -0.745 60.274 61.300 -0.468 0.000 1.078 23 I CB 2.083 39.955 38.000 -0.214 0.000 1.249 23 I HN 0.584 nan 8.210 nan 0.000 0.429 24 S N 5.744 121.159 115.700 -0.476 0.000 2.519 24 S HA 0.758 5.259 4.470 0.052 0.000 0.309 24 S C -1.031 173.562 174.600 -0.012 0.000 1.100 24 S CA -0.445 57.620 58.200 -0.225 0.000 1.059 24 S CB 1.320 64.447 63.200 -0.121 0.000 1.008 24 S HN 0.312 nan 8.310 nan 0.000 0.478 25 V N 3.991 123.954 119.914 0.081 0.000 2.531 25 V HA 0.741 4.892 4.120 0.052 0.000 0.301 25 V C 0.754 176.758 176.094 -0.151 0.000 1.034 25 V CA -0.637 61.612 62.300 -0.085 0.000 0.865 25 V CB 1.556 33.274 31.823 -0.175 0.000 0.995 25 V HN 0.961 nan 8.190 nan 0.000 0.424 26 G N 2.865 111.373 108.800 -0.486 0.000 2.389 26 G HA2 0.686 4.677 3.960 0.052 0.000 0.328 26 G HA3 0.686 4.677 3.960 0.052 0.000 0.328 26 G C -1.670 173.043 174.900 -0.312 0.000 1.133 26 G CA -0.311 44.346 45.100 -0.739 0.000 0.891 26 G HN 0.487 nan 8.290 nan 0.000 0.485 27 Y N -0.244 120.213 120.300 0.261 0.000 2.512 27 Y HA 0.555 5.135 4.550 0.049 0.000 0.348 27 Y C -0.250 175.744 175.900 0.156 0.000 0.990 27 Y CA -0.940 57.337 58.100 0.295 0.000 1.033 27 Y CB 2.865 41.367 38.460 0.070 0.000 1.259 27 Y HN 0.371 nan 8.280 nan 0.000 0.461 28 V N 2.324 122.353 119.914 0.191 0.000 2.525 28 V HA 0.272 4.423 4.120 0.052 0.000 0.299 28 V C -0.935 175.238 176.094 0.131 0.000 1.034 28 V CA -1.165 61.150 62.300 0.024 0.000 0.863 28 V CB 1.427 33.124 31.823 -0.211 0.000 0.999 28 V HN 0.900 nan 8.190 nan 0.000 0.423 29 D N 4.428 124.894 120.400 0.110 0.000 2.708 29 D HA -0.191 4.480 4.640 0.052 0.000 0.236 29 D C 0.846 177.216 176.300 0.117 0.000 1.146 29 D CA 1.272 55.331 54.000 0.098 0.000 0.662 29 D CB -0.895 39.978 40.800 0.122 0.000 1.059 29 D HN 0.838 nan 8.370 nan 0.000 0.428 30 N N -2.613 116.163 118.700 0.126 0.000 2.828 30 N HA -0.262 4.509 4.740 0.052 0.000 0.248 30 N C 0.111 175.804 175.510 0.305 0.000 1.044 30 N CA 1.436 54.550 53.050 0.106 0.000 0.851 30 N CB -0.706 37.779 38.487 -0.004 0.000 1.136 30 N HN 0.467 nan 8.380 nan 0.000 0.572 31 K N 2.198 122.834 120.400 0.394 0.000 2.265 31 K HA 0.301 4.652 4.320 0.052 0.000 0.267 31 K C -0.234 176.601 176.600 0.391 0.000 0.994 31 K CA -0.490 56.050 56.287 0.421 0.000 0.860 31 K CB 0.966 33.718 32.500 0.420 0.000 1.099 31 K HN 0.163 nan 8.250 nan 0.000 0.448 32 E N 3.969 124.302 120.200 0.222 0.000 2.415 32 E HA -0.011 4.371 4.350 0.052 0.000 0.263 32 E C -0.298 176.312 176.600 0.017 0.000 0.995 32 E CA 0.095 56.388 56.400 -0.179 0.000 0.915 32 E CB 0.258 29.797 29.700 -0.269 0.000 0.951 32 E HN 0.660 nan 8.360 nan 0.000 0.449 33 F N 3.738 123.516 119.950 -0.287 0.000 2.834 33 F HA 0.248 4.805 4.527 0.051 0.000 0.332 33 F C -0.496 175.152 175.800 -0.253 0.000 1.056 33 F CA -0.222 57.577 58.000 -0.335 0.000 1.178 33 F CB 0.132 38.890 39.000 -0.404 0.000 1.037 33 F HN 0.148 nan 8.300 nan 0.000 0.580 34 V N -0.529 118.930 119.914 -0.758 0.000 3.188 34 V HA 0.765 4.916 4.120 0.052 0.000 0.305 34 V C -1.035 174.937 176.094 -0.203 0.000 1.232 34 V CA -1.195 60.867 62.300 -0.396 0.000 1.043 34 V CB 1.950 33.519 31.823 -0.424 0.000 1.068 34 V HN 0.504 nan 8.190 nan 0.000 0.439 35 R N 1.619 122.136 120.500 0.027 0.000 2.579 35 R HA 0.630 5.001 4.340 0.052 0.000 0.260 35 R C -2.711 173.517 176.300 -0.120 0.000 1.103 35 R CA -0.501 55.563 56.100 -0.061 0.000 0.942 35 R CB 2.244 32.456 30.300 -0.146 0.000 1.251 35 R HN 0.957 nan 8.270 nan 0.000 0.450 36 F N 3.618 123.277 119.950 -0.485 0.000 2.529 36 F HA 0.487 5.045 4.527 0.052 0.000 0.320 36 F C -1.421 174.164 175.800 -0.359 0.000 1.118 36 F CA -0.654 56.999 58.000 -0.578 0.000 0.915 36 F CB 1.834 40.157 39.000 -1.128 0.000 1.161 36 F HN 0.474 nan 8.300 nan 0.000 0.445 37 D N 3.562 123.561 120.400 -0.668 0.000 2.593 37 D HA 0.155 4.827 4.640 0.052 0.000 0.251 37 D C 0.375 176.386 176.300 -0.483 0.000 1.140 37 D CA -0.083 53.685 54.000 -0.387 0.000 0.855 37 D CB 2.426 43.065 40.800 -0.267 0.000 1.267 37 D HN 0.595 nan 8.370 nan 0.000 0.532 38 S N 2.684 118.315 115.700 -0.114 0.000 2.400 38 S HA -0.181 4.321 4.470 0.052 0.000 0.232 38 S C 1.053 175.614 174.600 -0.065 0.000 1.025 38 S CA 1.345 59.562 58.200 0.029 0.000 0.993 38 S CB 0.093 63.420 63.200 0.211 0.000 0.808 38 S HN 0.469 nan 8.310 nan 0.000 0.478 39 D N 1.181 121.527 120.400 -0.090 0.000 2.277 39 D HA 0.254 4.925 4.640 0.052 0.000 0.208 39 D C 0.901 177.136 176.300 -0.107 0.000 0.962 39 D CA 0.672 54.625 54.000 -0.078 0.000 0.865 39 D CB -0.340 40.421 40.800 -0.065 0.000 0.939 39 D HN 0.492 nan 8.370 nan 0.000 0.510 40 A N 0.562 123.280 122.820 -0.170 0.000 2.583 40 A HA 0.261 4.613 4.320 0.052 0.000 0.231 40 A C 1.701 179.211 177.584 -0.123 0.000 1.065 40 A CA 0.841 52.779 52.037 -0.166 0.000 0.760 40 A CB -0.031 18.825 19.000 -0.239 0.000 1.001 40 A HN 0.269 nan 8.150 nan 0.000 0.509 41 E N 0.693 120.834 120.200 -0.099 0.000 2.209 41 E HA -0.142 4.239 4.350 0.052 0.000 0.196 41 E C 0.763 177.322 176.600 -0.068 0.000 0.993 41 E CA 1.569 57.926 56.400 -0.071 0.000 0.819 41 E CB -0.209 29.454 29.700 -0.062 0.000 0.745 41 E HN 0.675 nan 8.360 nan 0.000 0.477 42 N N 0.077 118.722 118.700 -0.093 0.000 2.685 42 N HA 0.196 4.968 4.740 0.052 0.000 0.252 42 N C -3.165 172.267 175.510 -0.130 0.000 1.261 42 N CA -1.381 51.622 53.050 -0.078 0.000 0.768 42 N CB 1.575 40.029 38.487 -0.055 0.000 1.304 42 N HN -0.080 nan 8.380 nan 0.000 0.536 43 P HA 0.011 nan 4.420 nan 0.000 0.256 43 P C -0.685 176.477 177.300 -0.231 0.000 1.173 43 P CA 0.688 63.556 63.100 -0.388 0.000 0.768 43 P CB 0.278 31.844 31.700 -0.224 0.000 0.758 44 R N 2.874 123.157 120.500 -0.361 0.000 2.604 44 R HA 0.292 4.664 4.340 0.052 0.000 0.261 44 R C -1.286 175.078 176.300 0.108 0.000 1.080 44 R CA -0.754 55.388 56.100 0.069 0.000 0.917 44 R CB 0.668 31.009 30.300 0.069 0.000 1.252 44 R HN 0.170 nan 8.270 nan 0.000 0.456 45 Y N 1.976 122.524 120.300 0.413 0.000 2.610 45 Y HA 0.108 4.689 4.550 0.051 0.000 0.332 45 Y C 0.312 176.337 175.900 0.208 0.000 1.201 45 Y CA 1.112 59.449 58.100 0.396 0.000 1.465 45 Y CB 0.836 39.581 38.460 0.475 0.000 1.283 45 Y HN 0.430 nan 8.280 nan 0.000 0.563 46 E N 5.213 125.509 120.200 0.160 0.000 2.312 46 E HA 0.359 4.740 4.350 0.052 0.000 0.267 46 E C -2.665 173.788 176.600 -0.245 0.000 0.894 46 E CA -2.520 53.737 56.400 -0.239 0.000 0.773 46 E CB 1.835 31.395 29.700 -0.234 0.000 1.241 46 E HN 0.294 nan 8.360 nan 0.000 0.432 47 P HA 0.107 nan 4.420 nan 0.000 0.271 47 P C -0.206 176.967 177.300 -0.211 0.000 1.216 47 P CA -0.117 62.825 63.100 -0.264 0.000 0.771 47 P CB 0.638 32.131 31.700 -0.346 0.000 0.864 48 R N 1.389 121.772 120.500 -0.196 0.000 2.531 48 R HA 0.496 4.867 4.340 0.052 0.000 0.316 48 R C -0.072 176.106 176.300 -0.202 0.000 0.955 48 R CA -0.165 55.822 56.100 -0.188 0.000 1.120 48 R CB 0.654 30.843 30.300 -0.185 0.000 1.361 48 R HN 0.448 nan 8.270 nan 0.000 0.534 49 A N 1.817 124.444 122.820 -0.321 0.000 2.449 49 A HA 0.578 4.929 4.320 0.052 0.000 0.302 49 A C -2.018 175.290 177.584 -0.459 0.000 1.048 49 A CA -1.306 50.462 52.037 -0.449 0.000 0.708 49 A CB 1.971 20.438 19.000 -0.888 0.000 1.274 49 A HN -0.182 nan 8.150 nan 0.000 0.410 50 P HA -0.177 nan 4.420 nan 0.000 0.216 50 P C 1.323 178.614 177.300 -0.015 0.000 1.153 50 P CA 1.718 64.771 63.100 -0.078 0.000 0.858 50 P CB -0.236 31.486 31.700 0.037 0.000 0.789 51 W N -1.276 120.071 121.300 0.078 0.000 2.538 51 W HA 0.023 4.709 4.660 0.044 0.000 0.254 51 W C 1.086 177.681 176.519 0.127 0.000 1.249 51 W CA 0.133 57.532 57.345 0.091 0.000 1.253 51 W CB -1.610 27.899 29.460 0.082 0.000 1.130 51 W HN -0.107 nan 8.180 nan 0.000 0.618 52 M N 1.257 120.766 119.600 -0.152 0.000 2.595 52 M HA -0.018 4.494 4.480 0.052 0.000 0.248 52 M C 1.469 177.890 176.300 0.201 0.000 1.119 52 M CA 0.825 56.127 55.300 0.002 0.000 1.079 52 M CB -0.812 31.729 32.600 -0.100 0.000 1.472 52 M HN -0.075 nan 8.290 nan 0.000 0.501 53 E N 0.227 120.510 120.200 0.138 0.000 2.472 53 E HA -0.108 4.273 4.350 0.052 0.000 0.200 53 E C 1.797 178.507 176.600 0.185 0.000 1.046 53 E CA 0.458 56.952 56.400 0.156 0.000 0.871 53 E CB -0.056 29.692 29.700 0.080 0.000 0.806 53 E HN 0.511 nan 8.360 nan 0.000 0.533 54 Q N 0.493 120.405 119.800 0.187 0.000 2.119 54 Q HA -0.077 4.295 4.340 0.052 0.000 0.201 54 Q C 0.296 176.384 176.000 0.146 0.000 0.972 54 Q CA 0.714 56.616 55.803 0.165 0.000 0.847 54 Q CB 0.076 28.926 28.738 0.187 0.000 0.903 54 Q HN 0.263 nan 8.270 nan 0.000 0.433 55 E N 0.875 121.147 120.200 0.119 0.000 2.376 55 E HA 0.169 4.551 4.350 0.052 0.000 0.266 55 E C 0.233 176.946 176.600 0.188 0.000 1.009 55 E CA 0.099 56.504 56.400 0.007 0.000 0.902 55 E CB 0.390 29.758 29.700 -0.554 0.000 0.972 55 E HN 0.161 nan 8.360 nan 0.000 0.439 56 G N 3.121 112.021 108.800 0.166 0.000 2.651 56 G HA2 0.156 4.148 3.960 0.052 0.000 0.260 56 G HA3 0.156 4.148 3.960 0.052 0.000 0.260 56 G C -1.565 173.521 174.900 0.310 0.000 1.216 56 G CA -1.001 44.231 45.100 0.220 0.000 0.913 56 G HN 0.295 nan 8.290 nan 0.000 0.535 57 P HA -0.112 nan 4.420 nan 0.000 0.218 57 P C 1.823 179.294 177.300 0.284 0.000 1.148 57 P CA 1.403 64.714 63.100 0.351 0.000 0.822 57 P CB 0.209 32.042 31.700 0.221 0.000 0.784 58 E N -0.725 119.592 120.200 0.195 0.000 2.204 58 E HA -0.231 4.150 4.350 0.052 0.000 0.194 58 E C 1.940 178.595 176.600 0.090 0.000 0.989 58 E CA 1.183 57.664 56.400 0.135 0.000 0.824 58 E CB -1.476 28.291 29.700 0.112 0.000 0.756 58 E HN 0.345 nan 8.360 nan 0.000 0.477 59 Y N 0.792 121.050 120.300 -0.070 0.000 2.133 59 Y HA -0.185 4.397 4.550 0.054 0.000 0.287 59 Y C 1.936 177.639 175.900 -0.328 0.000 1.134 59 Y CA 2.111 60.044 58.100 -0.279 0.000 1.133 59 Y CB -0.667 37.506 38.460 -0.478 0.000 0.987 59 Y HN -0.038 nan 8.280 nan 0.000 0.502 60 W N 0.619 122.053 121.300 0.224 0.000 2.374 60 W HA -0.126 4.564 4.660 0.050 0.000 0.288 60 W C 2.416 178.966 176.519 0.051 0.000 1.218 60 W CA 1.226 58.651 57.345 0.133 0.000 1.245 60 W CB -0.505 29.078 29.460 0.205 0.000 1.126 60 W HN 0.164 nan 8.180 nan 0.000 0.545 61 E N 1.222 121.553 120.200 0.219 0.000 2.051 61 E HA -0.218 4.164 4.350 0.052 0.000 0.192 61 E C 2.138 178.763 176.600 0.042 0.000 0.991 61 E CA 1.660 58.145 56.400 0.141 0.000 0.799 61 E CB -0.335 29.436 29.700 0.119 0.000 0.748 61 E HN 0.199 nan 8.360 nan 0.000 0.449 62 R N 0.031 120.493 120.500 -0.064 0.000 2.070 62 R HA -0.123 4.248 4.340 0.052 0.000 0.233 62 R C 2.103 178.281 176.300 -0.203 0.000 1.137 62 R CA 1.603 57.619 56.100 -0.140 0.000 0.945 62 R CB -0.150 30.027 30.300 -0.204 0.000 0.845 62 R HN 0.108 nan 8.270 nan 0.000 0.430 63 E N -0.037 119.944 120.200 -0.366 0.000 2.085 63 E HA -0.158 4.224 4.350 0.052 0.000 0.194 63 E C 1.976 178.592 176.600 0.027 0.000 0.994 63 E CA 1.843 57.988 56.400 -0.424 0.000 0.801 63 E CB -0.427 28.772 29.700 -0.835 0.000 0.743 63 E HN 0.404 nan 8.360 nan 0.000 0.453 64 T N 1.603 116.290 114.554 0.222 0.000 2.746 64 T HA -0.164 4.218 4.350 0.052 0.000 0.267 64 T C 1.951 176.728 174.700 0.128 0.000 1.039 64 T CA 1.251 63.554 62.100 0.338 0.000 1.142 64 T CB -0.119 68.958 68.868 0.349 0.000 0.866 64 T HN 0.225 nan 8.240 nan 0.000 0.444 65 Q N 0.620 120.454 119.800 0.057 0.000 2.050 65 Q HA -0.096 4.276 4.340 0.052 0.000 0.202 65 Q C 2.469 178.442 176.000 -0.045 0.000 0.980 65 Q CA 1.229 57.038 55.803 0.009 0.000 0.840 65 Q CB -0.118 28.619 28.738 -0.002 0.000 0.898 65 Q HN 0.488 nan 8.270 nan 0.000 0.424 66 K N 0.232 120.589 120.400 -0.073 0.000 2.103 66 K HA -0.166 4.186 4.320 0.052 0.000 0.207 66 K C 2.081 178.601 176.600 -0.133 0.000 1.048 66 K CA 1.156 57.380 56.287 -0.106 0.000 0.930 66 K CB -0.221 32.187 32.500 -0.154 0.000 0.716 66 K HN 0.149 nan 8.250 nan 0.000 0.444 67 A N 2.178 124.904 122.820 -0.157 0.000 1.908 67 A HA -0.199 4.153 4.320 0.052 0.000 0.218 67 A C 1.925 179.222 177.584 -0.477 0.000 1.181 67 A CA 1.483 53.262 52.037 -0.430 0.000 0.627 67 A CB -0.232 18.086 19.000 -1.136 0.000 0.818 67 A HN 0.116 nan 8.150 nan 0.000 0.445 68 K N -0.516 119.725 120.400 -0.265 0.000 2.063 68 K HA -0.136 4.216 4.320 0.052 0.000 0.208 68 K C 2.119 178.642 176.600 -0.127 0.000 1.048 68 K CA 1.372 57.577 56.287 -0.137 0.000 0.928 68 K CB -1.076 31.407 32.500 -0.028 0.000 0.713 68 K HN 0.483 nan 8.250 nan 0.000 0.442 69 G N 1.773 110.509 108.800 -0.107 0.000 2.418 69 G HA2 -0.253 3.738 3.960 0.052 0.000 0.217 69 G HA3 -0.253 3.738 3.960 0.052 0.000 0.217 69 G C 1.512 176.389 174.900 -0.039 0.000 1.158 69 G CA 0.364 45.431 45.100 -0.055 0.000 0.771 69 G HN 0.244 nan 8.290 nan 0.000 0.545 70 Q N 0.480 120.198 119.800 -0.138 0.000 2.124 70 Q HA -0.078 4.294 4.340 0.052 0.000 0.202 70 Q C 2.424 178.375 176.000 -0.081 0.000 0.977 70 Q CA 1.175 56.934 55.803 -0.072 0.000 0.850 70 Q CB -0.369 28.238 28.738 -0.218 0.000 0.901 70 Q HN 0.655 nan 8.270 nan 0.000 0.429 71 E N 0.453 120.400 120.200 -0.422 0.000 2.070 71 E HA -0.224 4.157 4.350 0.052 0.000 0.197 71 E C 2.013 178.636 176.600 0.039 0.000 1.004 71 E CA 1.151 57.391 56.400 -0.268 0.000 0.805 71 E CB 0.077 29.665 29.700 -0.188 0.000 0.744 71 E HN 0.336 nan 8.360 nan 0.000 0.451 72 Q N -0.299 119.530 119.800 0.047 0.000 2.079 72 Q HA -0.181 4.191 4.340 0.052 0.000 0.200 72 Q C 1.813 177.891 176.000 0.130 0.000 0.974 72 Q CA 1.191 57.038 55.803 0.075 0.000 0.840 72 Q CB -0.820 27.945 28.738 0.045 0.000 0.898 72 Q HN 0.464 nan 8.270 nan 0.000 0.430 73 W N 0.577 121.877 121.300 0.001 0.000 2.355 73 W HA -0.189 4.503 4.660 0.053 0.000 0.309 73 W C 1.728 178.218 176.519 -0.049 0.000 1.206 73 W CA 1.337 58.659 57.345 -0.038 0.000 1.284 73 W CB -0.329 29.099 29.460 -0.054 0.000 1.145 73 W HN 0.052 nan 8.180 nan 0.000 0.502 74 F N 0.202 120.393 119.950 0.403 0.000 2.186 74 F HA -0.112 4.446 4.527 0.053 0.000 0.299 74 F C 2.684 178.538 175.800 0.090 0.000 1.090 74 F CA 2.077 60.269 58.000 0.320 0.000 1.307 74 F CB -1.014 38.192 39.000 0.343 0.000 1.019 74 F HN -0.183 nan 8.300 nan 0.000 0.489 75 R N 0.423 121.054 120.500 0.218 0.000 2.070 75 R HA -0.150 4.222 4.340 0.052 0.000 0.233 75 R C 2.075 178.359 176.300 -0.026 0.000 1.137 75 R CA 1.952 58.108 56.100 0.095 0.000 0.945 75 R CB -0.626 29.715 30.300 0.069 0.000 0.845 75 R HN 0.160 nan 8.270 nan 0.000 0.430 76 V N 0.461 120.309 119.914 -0.109 0.000 2.295 76 V HA -0.212 3.939 4.120 0.052 0.000 0.246 76 V C 2.342 178.243 176.094 -0.322 0.000 1.049 76 V CA 2.087 64.261 62.300 -0.211 0.000 1.024 76 V CB -0.433 31.235 31.823 -0.258 0.000 0.648 76 V HN 0.382 nan 8.190 nan 0.000 0.447 77 S N 0.067 115.490 115.700 -0.461 0.000 2.370 77 S HA -0.186 4.315 4.470 0.052 0.000 0.226 77 S C 1.932 176.295 174.600 -0.395 0.000 1.033 77 S CA 1.663 59.525 58.200 -0.563 0.000 1.011 77 S CB -0.430 62.301 63.200 -0.781 0.000 0.852 77 S HN 0.425 nan 8.310 nan 0.000 0.457 78 L N 1.152 122.258 121.223 -0.195 0.000 2.083 78 L HA -0.106 4.266 4.340 0.052 0.000 0.209 78 L C 2.702 179.470 176.870 -0.171 0.000 1.083 78 L CA 1.315 56.091 54.840 -0.106 0.000 0.752 78 L CB -0.343 41.767 42.059 0.084 0.000 0.899 78 L HN 0.237 nan 8.230 nan 0.000 0.433 79 R N -0.056 120.344 120.500 -0.167 0.000 2.073 79 R HA -0.178 4.193 4.340 0.052 0.000 0.234 79 R C 2.074 178.206 176.300 -0.279 0.000 1.134 79 R CA 1.807 57.806 56.100 -0.167 0.000 0.952 79 R CB -0.208 30.011 30.300 -0.135 0.000 0.850 79 R HN 0.398 nan 8.270 nan 0.000 0.433 80 N N 0.991 119.450 118.700 -0.403 0.000 2.069 80 N HA -0.169 4.602 4.740 0.052 0.000 0.191 80 N C 1.925 176.882 175.510 -0.920 0.000 1.031 80 N CA 1.250 53.921 53.050 -0.633 0.000 0.852 80 N CB -0.395 37.663 38.487 -0.715 0.000 1.018 80 N HN 0.239 nan 8.380 nan 0.000 0.423 81 L N 0.117 120.860 121.223 -0.800 0.000 2.079 81 L HA -0.142 4.229 4.340 0.052 0.000 0.210 81 L C 2.185 178.870 176.870 -0.307 0.000 1.081 81 L CA 0.499 54.916 54.840 -0.706 0.000 0.752 81 L CB -0.389 41.083 42.059 -0.979 0.000 0.896 81 L HN 0.116 nan 8.230 nan 0.000 0.433 82 L N 0.014 121.079 121.223 -0.263 0.000 2.042 82 L HA -0.160 4.211 4.340 0.052 0.000 0.210 82 L C 2.397 179.232 176.870 -0.058 0.000 1.076 82 L CA 2.148 56.910 54.840 -0.131 0.000 0.749 82 L CB -0.993 40.993 42.059 -0.123 0.000 0.893 82 L HN 0.202 nan 8.230 nan 0.000 0.432 83 G N -2.126 106.594 108.800 -0.134 0.000 2.402 83 G HA2 -0.279 3.712 3.960 0.052 0.000 0.216 83 G HA3 -0.279 3.712 3.960 0.052 0.000 0.216 83 G C 1.361 176.291 174.900 0.049 0.000 1.162 83 G CA 0.655 45.721 45.100 -0.057 0.000 0.777 83 G HN 0.342 nan 8.290 nan 0.000 0.539 84 Y N 0.087 120.295 120.300 -0.153 0.000 2.151 84 Y HA -0.096 4.486 4.550 0.052 0.000 0.284 84 Y C 2.197 177.888 175.900 -0.348 0.000 1.166 84 Y CA 0.289 58.218 58.100 -0.286 0.000 1.163 84 Y CB -0.920 37.291 38.460 -0.414 0.000 0.974 84 Y HN 0.340 nan 8.280 nan 0.000 0.511 85 Y N -0.306 120.061 120.300 0.112 0.000 2.457 85 Y HA 0.122 4.703 4.550 0.053 0.000 0.263 85 Y C 1.039 176.971 175.900 0.053 0.000 1.164 85 Y CA 0.066 58.219 58.100 0.089 0.000 1.274 85 Y CB -0.471 38.066 38.460 0.130 0.000 1.097 85 Y HN 0.201 nan 8.280 nan 0.000 0.523 86 N N 1.474 120.253 118.700 0.132 0.000 2.725 86 N HA -0.242 4.529 4.740 0.052 0.000 0.251 86 N C -0.740 174.828 175.510 0.097 0.000 1.031 86 N CA -0.049 53.052 53.050 0.085 0.000 0.720 86 N CB -0.586 37.941 38.487 0.067 0.000 0.930 86 N HN 0.522 nan 8.380 nan 0.000 0.543 87 Q N 0.280 120.134 119.800 0.091 0.000 2.215 87 Q HA 0.425 4.796 4.340 0.052 0.000 0.256 87 Q C -0.182 175.859 176.000 0.068 0.000 0.972 87 Q CA -0.599 55.251 55.803 0.079 0.000 0.889 87 Q CB 1.794 30.536 28.738 0.007 0.000 1.281 87 Q HN 0.305 nan 8.270 nan 0.000 0.456 88 S N -0.129 115.637 115.700 0.111 0.000 2.586 88 S HA 0.407 4.909 4.470 0.052 0.000 0.274 88 S C 0.483 175.176 174.600 0.154 0.000 1.281 88 S CA -0.061 58.201 58.200 0.103 0.000 1.035 88 S CB 1.170 64.423 63.200 0.087 0.000 0.962 88 S HN 0.701 nan 8.310 nan 0.000 0.512 89 A N 3.770 126.653 122.820 0.105 0.000 2.167 89 A HA 0.242 4.594 4.320 0.052 0.000 0.214 89 A C 1.947 179.591 177.584 0.100 0.000 1.151 89 A CA 0.981 53.087 52.037 0.115 0.000 0.735 89 A CB -1.050 17.989 19.000 0.065 0.000 0.802 89 A HN 1.052 nan 8.150 nan 0.000 0.467 90 G N -0.080 108.767 108.800 0.078 0.000 2.470 90 G HA2 0.250 4.241 3.960 0.052 0.000 0.220 90 G HA3 0.250 4.241 3.960 0.052 0.000 0.220 90 G C 0.796 175.710 174.900 0.024 0.000 1.121 90 G CA 0.831 45.957 45.100 0.045 0.000 0.766 90 G HN 0.754 nan 8.290 nan 0.000 0.553 91 G N -0.834 107.984 108.800 0.030 0.000 2.471 91 G HA2 0.449 4.441 3.960 0.052 0.000 0.332 91 G HA3 0.449 4.441 3.960 0.052 0.000 0.332 91 G C -0.534 174.218 174.900 -0.247 0.000 1.176 91 G CA -0.089 44.950 45.100 -0.103 0.000 0.949 91 G HN 0.177 nan 8.290 nan 0.000 0.488 92 S N -0.414 115.089 115.700 -0.328 0.000 2.562 92 S HA 0.534 5.036 4.470 0.052 0.000 0.275 92 S C -0.491 173.744 174.600 -0.608 0.000 1.281 92 S CA -0.627 57.398 58.200 -0.292 0.000 1.045 92 S CB 0.197 63.309 63.200 -0.147 0.000 0.962 92 S HN 0.553 nan 8.310 nan 0.000 0.503 93 H N 0.930 120.003 119.070 0.005 0.000 2.946 93 H HA 0.501 5.089 4.556 0.052 0.000 0.365 93 H C -0.449 174.886 175.328 0.012 0.000 1.197 93 H CA -0.616 55.409 56.048 -0.039 0.000 1.131 93 H CB 1.682 31.463 29.762 0.032 0.000 1.849 93 H HN 0.716 nan 8.280 nan 0.000 0.555 94 T N -0.314 114.283 114.554 0.071 0.000 2.893 94 T HA 0.527 4.909 4.350 0.052 0.000 0.293 94 T C -1.060 173.793 174.700 0.255 0.000 1.027 94 T CA -0.870 61.311 62.100 0.136 0.000 0.988 94 T CB 1.629 70.536 68.868 0.065 0.000 1.043 94 T HN 0.231 nan 8.240 nan 0.000 0.461 95 L N 2.095 123.541 121.223 0.371 0.000 2.381 95 L HA 0.616 4.987 4.340 0.052 0.000 0.274 95 L C -0.788 176.401 176.870 0.532 0.000 0.988 95 L CA -0.267 54.868 54.840 0.492 0.000 0.824 95 L CB 1.911 44.294 42.059 0.541 0.000 1.263 95 L HN 0.912 nan 8.230 nan 0.000 0.410 96 Q N 3.228 123.312 119.800 0.473 0.000 2.387 96 Q HA 0.661 5.033 4.340 0.052 0.000 0.273 96 Q C -1.537 174.695 176.000 0.386 0.000 1.089 96 Q CA -0.700 55.339 55.803 0.393 0.000 0.824 96 Q CB 2.834 31.711 28.738 0.232 0.000 1.367 96 Q HN 0.650 nan 8.270 nan 0.000 0.443 97 Q N 1.850 121.798 119.800 0.247 0.000 2.315 97 Q HA 0.557 4.929 4.340 0.052 0.000 0.273 97 Q C -1.819 174.103 176.000 -0.131 0.000 1.053 97 Q CA -0.400 55.373 55.803 -0.050 0.000 0.817 97 Q CB 1.861 30.600 28.738 0.002 0.000 1.326 97 Q HN 0.632 nan 8.270 nan 0.000 0.423 98 M N 2.524 121.951 119.600 -0.288 0.000 2.326 98 M HA 0.523 5.035 4.480 0.052 0.000 0.306 98 M C -1.136 175.055 176.300 -0.183 0.000 1.054 98 M CA -0.643 54.440 55.300 -0.361 0.000 0.922 98 M CB 2.366 34.611 32.600 -0.591 0.000 1.632 98 M HN 0.797 nan 8.290 nan 0.000 0.436 99 S N 1.501 117.196 115.700 -0.007 0.000 2.556 99 S HA 1.035 5.536 4.470 0.052 0.000 0.271 99 S C -0.622 174.159 174.600 0.301 0.000 1.135 99 S CA -0.268 58.011 58.200 0.133 0.000 0.858 99 S CB 2.541 65.805 63.200 0.106 0.000 1.114 99 S HN 1.161 nan 8.310 nan 0.000 0.468 100 G N -0.289 108.728 108.800 0.361 0.000 2.345 100 G HA2 0.485 4.476 3.960 0.052 0.000 0.285 100 G HA3 0.485 4.476 3.960 0.052 0.000 0.285 100 G C -0.858 174.260 174.900 0.362 0.000 1.297 100 G CA -0.036 45.301 45.100 0.395 0.000 0.875 100 G HN 2.136 nan 8.290 nan 0.000 0.506 101 C N -1.170 118.308 119.300 0.296 0.000 3.090 101 C HA 0.911 5.403 4.460 0.052 0.000 0.305 101 C C -1.457 173.658 174.990 0.208 0.000 1.292 101 C CA -1.150 58.028 59.018 0.266 0.000 1.482 101 C CB 1.693 29.534 27.740 0.169 0.000 1.897 101 C HN 0.754 nan 8.230 nan 0.000 0.469 102 D N 1.198 121.719 120.400 0.202 0.000 2.481 102 D HA 0.692 5.363 4.640 0.052 0.000 0.244 102 D C -0.710 175.612 176.300 0.037 0.000 1.057 102 D CA -0.123 53.946 54.000 0.115 0.000 0.848 102 D CB 1.826 42.724 40.800 0.164 0.000 1.388 102 D HN 0.632 nan 8.370 nan 0.000 0.475 103 L N 1.296 122.490 121.223 -0.048 0.000 2.317 103 L HA 0.618 4.989 4.340 0.052 0.000 0.281 103 L C 1.271 178.019 176.870 -0.203 0.000 1.024 103 L CA -0.882 53.881 54.840 -0.128 0.000 0.810 103 L CB 1.703 43.608 42.059 -0.257 0.000 1.240 103 L HN 0.341 nan 8.230 nan 0.000 0.427 104 G N 0.629 109.332 108.800 -0.162 0.000 2.516 104 G HA2 0.144 4.136 3.960 0.052 0.000 0.276 104 G HA3 0.144 4.136 3.960 0.052 0.000 0.276 104 G C 0.776 175.522 174.900 -0.256 0.000 1.390 104 G CA -0.226 44.778 45.100 -0.159 0.000 1.050 104 G HN 0.594 nan 8.290 nan 0.000 0.519 105 S N -0.390 115.220 115.700 -0.150 0.000 2.371 105 S HA -0.044 4.457 4.470 0.052 0.000 0.224 105 S C 1.110 175.731 174.600 0.035 0.000 1.029 105 S CA 1.036 59.175 58.200 -0.103 0.000 0.978 105 S CB -0.375 62.807 63.200 -0.031 0.000 0.833 105 S HN 0.782 nan 8.310 nan 0.000 0.466 106 D N -0.833 119.610 120.400 0.072 0.000 2.357 106 D HA -0.059 4.613 4.640 0.052 0.000 0.242 106 D C 0.109 176.541 176.300 0.218 0.000 1.153 106 D CA -0.251 53.866 54.000 0.194 0.000 0.918 106 D CB 0.393 41.259 40.800 0.110 0.000 1.181 106 D HN 0.248 nan 8.370 nan 0.000 0.435 107 W N 0.767 122.099 121.300 0.053 0.000 3.003 107 W HA 0.137 4.826 4.660 0.049 0.000 0.257 107 W C 1.059 177.639 176.519 0.102 0.000 1.308 107 W CA -0.322 57.072 57.345 0.082 0.000 1.529 107 W CB -0.257 29.271 29.460 0.114 0.000 1.115 107 W HN 0.141 nan 8.180 nan 0.000 0.659 108 R N 0.814 121.450 120.500 0.227 0.000 2.862 108 R HA 0.020 4.391 4.340 0.052 0.000 0.267 108 R C 0.169 176.527 176.300 0.097 0.000 0.995 108 R CA -0.499 55.689 56.100 0.147 0.000 1.140 108 R CB -0.217 30.137 30.300 0.091 0.000 1.031 108 R HN -0.146 nan 8.270 nan 0.000 0.459 109 L N 1.868 123.142 121.223 0.086 0.000 2.525 109 L HA -0.063 4.308 4.340 0.052 0.000 0.278 109 L C 0.653 177.542 176.870 0.030 0.000 1.218 109 L CA 0.868 55.744 54.840 0.061 0.000 0.878 109 L CB 0.370 42.459 42.059 0.049 0.000 1.127 109 L HN 0.609 nan 8.230 nan 0.000 0.492 110 L N 3.889 125.125 121.223 0.022 0.000 2.269 110 L HA 0.323 4.695 4.340 0.052 0.000 0.200 110 L C 0.844 177.712 176.870 -0.004 0.000 1.069 110 L CA 0.115 54.959 54.840 0.005 0.000 0.804 110 L CB 0.169 42.228 42.059 0.001 0.000 0.987 110 L HN 0.807 nan 8.230 nan 0.000 0.468 111 R N -1.417 119.091 120.500 0.013 0.000 2.690 111 R HA 0.409 4.780 4.340 0.052 0.000 0.269 111 R C -1.347 174.939 176.300 -0.024 0.000 1.037 111 R CA -0.238 55.820 56.100 -0.070 0.000 0.877 111 R CB 1.617 31.809 30.300 -0.180 0.000 1.255 111 R HN 0.081 nan 8.270 nan 0.000 0.467 112 G N 1.357 110.083 108.800 -0.123 0.000 2.432 112 G HA2 0.650 4.641 3.960 0.052 0.000 0.331 112 G HA3 0.650 4.641 3.960 0.052 0.000 0.331 112 G C -1.821 173.002 174.900 -0.129 0.000 1.170 112 G CA -0.270 44.842 45.100 0.019 0.000 0.943 112 G HN 0.330 nan 8.290 nan 0.000 0.483 113 Y N -0.626 119.713 120.300 0.064 0.000 2.512 113 Y HA 0.705 5.287 4.550 0.054 0.000 0.348 113 Y C -0.447 175.470 175.900 0.027 0.000 0.990 113 Y CA -1.095 57.026 58.100 0.035 0.000 1.033 113 Y CB 2.838 41.312 38.460 0.024 0.000 1.259 113 Y HN 0.510 nan 8.280 nan 0.000 0.461 114 L N 4.159 125.471 121.223 0.147 0.000 2.753 114 L HA 0.415 4.787 4.340 0.052 0.000 0.259 114 L C -1.705 175.202 176.870 0.061 0.000 0.958 114 L CA -0.346 54.509 54.840 0.025 0.000 0.955 114 L CB 1.301 43.357 42.059 -0.004 0.000 1.317 114 L HN 0.770 nan 8.230 nan 0.000 0.436 115 Q N 3.225 122.968 119.800 -0.095 0.000 2.345 115 Q HA 0.689 5.060 4.340 0.052 0.000 0.275 115 Q C -1.737 174.166 176.000 -0.162 0.000 1.063 115 Q CA -0.756 55.072 55.803 0.041 0.000 0.819 115 Q CB 2.402 31.201 28.738 0.100 0.000 1.356 115 Q HN 0.414 nan 8.270 nan 0.000 0.418 116 F N 0.390 120.495 119.950 0.259 0.000 2.561 116 F HA 0.880 5.439 4.527 0.054 0.000 0.321 116 F C -0.281 175.697 175.800 0.297 0.000 1.065 116 F CA -0.795 57.376 58.000 0.285 0.000 0.934 116 F CB 2.494 41.702 39.000 0.345 0.000 1.215 116 F HN 0.806 nan 8.300 nan 0.000 0.471 117 A N 1.512 124.609 122.820 0.462 0.000 2.455 117 A HA 0.660 5.012 4.320 0.052 0.000 0.300 117 A C -2.419 175.392 177.584 0.379 0.000 1.040 117 A CA -0.585 51.678 52.037 0.377 0.000 0.697 117 A CB 1.072 20.219 19.000 0.245 0.000 1.265 117 A HN 0.661 nan 8.150 nan 0.000 0.407 118 Y N 1.785 122.193 120.300 0.180 0.000 2.341 118 Y HA 0.466 5.047 4.550 0.052 0.000 0.338 118 Y C 0.472 176.400 175.900 0.047 0.000 0.965 118 Y CA -0.769 57.367 58.100 0.060 0.000 1.108 118 Y CB 1.040 39.467 38.460 -0.056 0.000 1.180 118 Y HN 0.912 nan 8.280 nan 0.000 0.458 119 E N 3.625 123.604 120.200 -0.367 0.000 2.791 119 E HA -0.234 4.148 4.350 0.052 0.000 0.271 119 E C 0.979 177.519 176.600 -0.100 0.000 1.044 119 E CA 1.158 57.355 56.400 -0.339 0.000 0.814 119 E CB -1.745 27.647 29.700 -0.513 0.000 1.400 119 E HN 1.343 nan 8.360 nan 0.000 0.423 120 G N -0.019 108.784 108.800 0.005 0.000 2.143 120 G HA2 -0.366 3.625 3.960 0.052 0.000 0.248 120 G HA3 -0.366 3.625 3.960 0.052 0.000 0.248 120 G C 0.182 175.125 174.900 0.072 0.000 0.991 120 G CA 0.734 45.864 45.100 0.050 0.000 0.689 120 G HN 0.314 nan 8.290 nan 0.000 0.522 121 R N 0.088 120.650 120.500 0.103 0.000 2.740 121 R HA 0.400 4.771 4.340 0.052 0.000 0.282 121 R C -0.792 175.629 176.300 0.203 0.000 0.969 121 R CA -1.118 55.059 56.100 0.128 0.000 0.918 121 R CB 1.111 31.477 30.300 0.109 0.000 1.175 121 R HN 0.112 nan 8.270 nan 0.000 0.464 122 D N 1.658 122.166 120.400 0.179 0.000 2.571 122 D HA -0.131 4.540 4.640 0.052 0.000 0.231 122 D C -0.055 176.416 176.300 0.285 0.000 1.133 122 D CA 0.977 55.105 54.000 0.213 0.000 0.862 122 D CB 0.593 41.483 40.800 0.150 0.000 1.179 122 D HN 0.500 nan 8.370 nan 0.000 0.474 123 Y N 2.615 123.038 120.300 0.206 0.000 2.808 123 Y HA 0.382 4.963 4.550 0.052 0.000 0.244 123 Y C 0.183 176.168 175.900 0.141 0.000 1.033 123 Y CA 0.044 58.259 58.100 0.193 0.000 1.415 123 Y CB 0.671 39.270 38.460 0.231 0.000 1.420 123 Y HN 0.422 nan 8.280 nan 0.000 0.484 124 I N 0.627 121.363 120.570 0.277 0.000 2.827 124 I HA 0.664 4.865 4.170 0.052 0.000 0.298 124 I C -1.848 174.543 176.117 0.456 0.000 1.235 124 I CA -1.020 60.392 61.300 0.186 0.000 1.021 124 I CB 2.108 40.086 38.000 -0.035 0.000 1.259 124 I HN 0.204 nan 8.210 nan 0.000 0.427 125 A N 5.826 128.912 122.820 0.444 0.000 2.515 125 A HA 0.681 5.032 4.320 0.052 0.000 0.298 125 A C -1.930 175.915 177.584 0.436 0.000 1.059 125 A CA -0.511 51.795 52.037 0.448 0.000 0.698 125 A CB 1.713 20.866 19.000 0.255 0.000 1.289 125 A HN 0.590 nan 8.150 nan 0.000 0.404 126 L N 1.779 123.155 121.223 0.256 0.000 2.331 126 L HA 0.321 4.693 4.340 0.052 0.000 0.278 126 L C 0.289 177.080 176.870 -0.132 0.000 1.106 126 L CA 0.204 54.921 54.840 -0.205 0.000 0.824 126 L CB 0.074 41.906 42.059 -0.378 0.000 1.142 126 L HN 0.798 nan 8.230 nan 0.000 0.443 127 N N 2.680 121.275 118.700 -0.175 0.000 2.399 127 N HA 0.004 4.776 4.740 0.052 0.000 0.250 127 N C 0.734 176.151 175.510 -0.155 0.000 1.272 127 N CA 0.040 53.020 53.050 -0.118 0.000 0.928 127 N CB 0.494 38.928 38.487 -0.089 0.000 1.158 127 N HN 0.749 nan 8.380 nan 0.000 0.463 128 E N 0.558 120.673 120.200 -0.142 0.000 2.219 128 E HA -0.262 4.120 4.350 0.052 0.000 0.198 128 E C 0.461 176.983 176.600 -0.130 0.000 0.998 128 E CA 1.505 57.806 56.400 -0.165 0.000 0.818 128 E CB 0.025 29.636 29.700 -0.147 0.000 0.741 128 E HN 0.645 nan 8.360 nan 0.000 0.477 129 D N -0.150 120.185 120.400 -0.109 0.000 2.378 129 D HA -0.142 4.530 4.640 0.052 0.000 0.227 129 D C 0.605 176.845 176.300 -0.100 0.000 1.012 129 D CA 0.118 54.065 54.000 -0.088 0.000 0.905 129 D CB -0.080 40.678 40.800 -0.070 0.000 0.895 129 D HN 0.161 nan 8.370 nan 0.000 0.532 130 L N -1.285 119.854 121.223 -0.141 0.000 3.839 130 L HA -0.270 4.101 4.340 0.052 0.000 0.416 130 L C 0.711 177.485 176.870 -0.160 0.000 1.195 130 L CA 0.957 55.706 54.840 -0.151 0.000 0.946 130 L CB -2.226 39.789 42.059 -0.073 0.000 1.891 130 L HN 0.283 nan 8.230 nan 0.000 0.963 131 K N -2.621 117.659 120.400 -0.200 0.000 2.631 131 K HA 0.238 4.590 4.320 0.052 0.000 0.200 131 K C 0.849 177.322 176.600 -0.211 0.000 1.481 131 K CA 0.666 56.864 56.287 -0.148 0.000 1.087 131 K CB 0.897 33.360 32.500 -0.062 0.000 1.502 131 K HN 0.309 nan 8.250 nan 0.000 0.560 132 T N -0.622 113.790 114.554 -0.237 0.000 2.945 132 T HA 0.500 4.882 4.350 0.052 0.000 0.286 132 T C -1.430 173.099 174.700 -0.285 0.000 1.025 132 T CA -0.660 61.342 62.100 -0.163 0.000 1.039 132 T CB 0.716 69.567 68.868 -0.029 0.000 1.068 132 T HN 0.141 nan 8.240 nan 0.000 0.497 133 W N 1.035 122.396 121.300 0.102 0.000 2.627 133 W HA 0.561 5.252 4.660 0.052 0.000 0.339 133 W C -0.183 176.366 176.519 0.050 0.000 1.058 133 W CA -0.747 56.663 57.345 0.108 0.000 1.223 133 W CB 1.843 31.389 29.460 0.144 0.000 1.389 133 W HN 0.512 nan 8.180 nan 0.000 0.541 134 T N 2.481 117.212 114.554 0.295 0.000 2.809 134 T HA 0.621 5.002 4.350 0.052 0.000 0.296 134 T C -0.320 174.448 174.700 0.112 0.000 1.015 134 T CA -0.473 61.718 62.100 0.152 0.000 0.954 134 T CB 0.664 69.599 68.868 0.111 0.000 0.950 134 T HN 0.488 nan 8.240 nan 0.000 0.450 135 A N 2.110 124.942 122.820 0.019 0.000 2.301 135 A HA 0.791 5.143 4.320 0.052 0.000 0.312 135 A C 1.279 178.811 177.584 -0.087 0.000 1.182 135 A CA -0.535 51.439 52.037 -0.105 0.000 0.826 135 A CB 0.622 19.502 19.000 -0.201 0.000 1.134 135 A HN 0.926 nan 8.150 nan 0.000 0.501 136 A N 1.699 124.452 122.820 -0.112 0.000 1.975 136 A HA 0.332 4.684 4.320 0.052 0.000 0.215 136 A C 0.641 178.198 177.584 -0.045 0.000 1.170 136 A CA 1.630 53.643 52.037 -0.039 0.000 0.656 136 A CB -0.268 18.745 19.000 0.022 0.000 0.821 136 A HN 0.931 nan 8.150 nan 0.000 0.449 137 D N -3.896 116.439 120.400 -0.109 0.000 2.752 137 D HA 0.330 5.002 4.640 0.052 0.000 0.313 137 D C 0.745 176.956 176.300 -0.148 0.000 1.225 137 D CA -0.682 53.275 54.000 -0.072 0.000 0.976 137 D CB -0.139 40.679 40.800 0.031 0.000 1.443 137 D HN -0.078 nan 8.370 nan 0.000 0.515 138 M N 0.016 119.542 119.600 -0.123 0.000 2.080 138 M HA -0.136 4.376 4.480 0.052 0.000 0.260 138 M C 2.073 178.205 176.300 -0.281 0.000 1.068 138 M CA 2.323 57.517 55.300 -0.177 0.000 1.109 138 M CB -0.725 31.789 32.600 -0.143 0.000 1.342 138 M HN 0.643 nan 8.290 nan 0.000 0.405 139 A N 0.617 123.249 122.820 -0.313 0.000 1.873 139 A HA -0.130 4.221 4.320 0.052 0.000 0.218 139 A C 2.387 179.703 177.584 -0.446 0.000 1.193 139 A CA 2.311 54.081 52.037 -0.445 0.000 0.629 139 A CB -1.082 17.595 19.000 -0.537 0.000 0.826 139 A HN 0.536 nan 8.150 nan 0.000 0.447 140 A N -1.420 121.073 122.820 -0.544 0.000 2.019 140 A HA -0.185 4.166 4.320 0.052 0.000 0.219 140 A C 2.067 179.318 177.584 -0.554 0.000 1.164 140 A CA 1.607 53.099 52.037 -0.908 0.000 0.644 140 A CB -0.459 17.850 19.000 -1.152 0.000 0.805 140 A HN 0.565 nan 8.150 nan 0.000 0.449 141 Q N -0.254 119.306 119.800 -0.399 0.000 2.124 141 Q HA -0.149 4.223 4.340 0.052 0.000 0.202 141 Q C 2.109 177.911 176.000 -0.329 0.000 0.977 141 Q CA 1.448 57.072 55.803 -0.297 0.000 0.850 141 Q CB -0.398 28.206 28.738 -0.222 0.000 0.901 141 Q HN 0.811 nan 8.270 nan 0.000 0.429 142 I N 0.304 120.624 120.570 -0.416 0.000 2.142 142 I HA -0.281 3.921 4.170 0.052 0.000 0.240 142 I C 2.254 178.114 176.117 -0.429 0.000 1.078 142 I CA 1.441 62.472 61.300 -0.448 0.000 1.343 142 I CB -0.644 36.924 38.000 -0.720 0.000 1.046 142 I HN 0.147 nan 8.210 nan 0.000 0.405 143 T N 0.484 114.735 114.554 -0.504 0.000 2.684 143 T HA -0.213 4.168 4.350 0.052 0.000 0.267 143 T C 2.076 176.296 174.700 -0.800 0.000 1.036 143 T CA 1.189 62.875 62.100 -0.691 0.000 1.148 143 T CB -0.322 68.089 68.868 -0.762 0.000 0.863 143 T HN 0.241 nan 8.240 nan 0.000 0.436 144 R N 1.050 121.190 120.500 -0.600 0.000 2.115 144 R HA -0.117 4.254 4.340 0.052 0.000 0.239 144 R C 2.559 178.736 176.300 -0.205 0.000 1.133 144 R CA 1.756 57.622 56.100 -0.391 0.000 0.935 144 R CB -0.273 29.909 30.300 -0.196 0.000 0.853 144 R HN 0.367 nan 8.270 nan 0.000 0.433 145 R N 0.176 120.574 120.500 -0.171 0.000 2.120 145 R HA -0.119 4.252 4.340 0.052 0.000 0.234 145 R C 2.429 178.701 176.300 -0.048 0.000 1.123 145 R CA 1.540 57.592 56.100 -0.080 0.000 0.975 145 R CB -0.211 30.031 30.300 -0.097 0.000 0.866 145 R HN 0.230 nan 8.270 nan 0.000 0.446 146 K N -0.157 120.179 120.400 -0.105 0.000 2.057 146 K HA -0.154 4.197 4.320 0.052 0.000 0.206 146 K C 1.398 178.102 176.600 0.173 0.000 1.050 146 K CA 1.161 57.444 56.287 -0.006 0.000 0.935 146 K CB 0.038 32.501 32.500 -0.061 0.000 0.715 146 K HN 0.143 nan 8.250 nan 0.000 0.439 147 W N 1.901 123.100 121.300 -0.170 0.000 2.467 147 W HA 0.009 4.701 4.660 0.052 0.000 0.275 147 W C 1.723 178.258 176.519 0.027 0.000 1.239 147 W CA 0.486 57.732 57.345 -0.164 0.000 1.266 147 W CB -0.456 28.671 29.460 -0.555 0.000 1.112 147 W HN 0.247 nan 8.180 nan 0.000 0.576 148 E N -0.183 120.177 120.200 0.266 0.000 2.072 148 E HA -0.227 4.154 4.350 0.052 0.000 0.191 148 E C 2.018 178.732 176.600 0.190 0.000 0.985 148 E CA 1.049 57.619 56.400 0.284 0.000 0.801 148 E CB -0.492 29.341 29.700 0.221 0.000 0.750 148 E HN 0.224 nan 8.360 nan 0.000 0.452 149 Q N 0.857 120.738 119.800 0.135 0.000 2.224 149 Q HA -0.133 4.239 4.340 0.052 0.000 0.203 149 Q C 1.960 178.016 176.000 0.093 0.000 0.970 149 Q CA 1.694 57.553 55.803 0.093 0.000 0.865 149 Q CB 0.126 28.901 28.738 0.061 0.000 0.922 149 Q HN 0.271 nan 8.270 nan 0.000 0.445 150 S N -1.905 113.866 115.700 0.119 0.000 2.492 150 S HA 0.210 4.712 4.470 0.052 0.000 0.218 150 S C 1.126 175.781 174.600 0.090 0.000 1.016 150 S CA 0.517 58.768 58.200 0.086 0.000 0.916 150 S CB 0.430 63.672 63.200 0.070 0.000 0.791 150 S HN 0.496 nan 8.310 nan 0.000 0.513 151 G N 1.226 110.118 108.800 0.154 0.000 2.326 151 G HA2 -0.062 3.930 3.960 0.052 0.000 0.286 151 G HA3 -0.062 3.930 3.960 0.052 0.000 0.286 151 G C 0.688 175.685 174.900 0.160 0.000 1.096 151 G CA 0.154 45.356 45.100 0.170 0.000 1.003 151 G HN 1.044 nan 8.290 nan 0.000 0.503 152 A N -0.141 122.807 122.820 0.214 0.000 1.970 152 A HA 0.509 4.860 4.320 0.052 0.000 0.216 152 A C 2.810 180.631 177.584 0.396 0.000 1.170 152 A CA 2.058 54.179 52.037 0.140 0.000 0.645 152 A CB -0.620 18.322 19.000 -0.097 0.000 0.816 152 A HN 2.000 nan 8.150 nan 0.000 0.447 153 A N 0.471 123.670 122.820 0.631 0.000 1.903 153 A HA -0.284 4.067 4.320 0.052 0.000 0.219 153 A C 1.821 179.548 177.584 0.237 0.000 1.191 153 A CA 2.246 54.543 52.037 0.432 0.000 0.638 153 A CB -0.678 18.420 19.000 0.164 0.000 0.823 153 A HN 0.548 nan 8.150 nan 0.000 0.451 154 E N -1.491 118.810 120.200 0.168 0.000 2.118 154 E HA -0.206 4.175 4.350 0.052 0.000 0.195 154 E C 1.835 178.479 176.600 0.073 0.000 0.992 154 E CA 1.510 57.969 56.400 0.097 0.000 0.804 154 E CB -0.403 29.344 29.700 0.079 0.000 0.741 154 E HN 0.907 nan 8.360 nan 0.000 0.458 155 H N -0.808 118.228 119.070 -0.055 0.000 2.293 155 H HA -0.170 4.417 4.556 0.052 0.000 0.300 155 H C 1.449 176.678 175.328 -0.164 0.000 1.082 155 H CA 1.845 57.781 56.048 -0.187 0.000 1.308 155 H CB -0.216 29.302 29.762 -0.407 0.000 1.375 155 H HN 0.186 nan 8.280 nan 0.000 0.495 156 Y N 0.919 121.290 120.300 0.119 0.000 2.181 156 Y HA -0.160 4.421 4.550 0.052 0.000 0.288 156 Y C 2.776 178.721 175.900 0.076 0.000 1.146 156 Y CA 1.604 59.761 58.100 0.094 0.000 1.164 156 Y CB -0.491 38.080 38.460 0.185 0.000 0.982 156 Y HN 0.241 nan 8.280 nan 0.000 0.515 157 K N 0.513 121.017 120.400 0.173 0.000 2.044 157 K HA -0.245 4.106 4.320 0.052 0.000 0.210 157 K C 2.303 178.936 176.600 0.054 0.000 1.049 157 K CA 1.472 57.812 56.287 0.088 0.000 0.927 157 K CB -0.391 32.135 32.500 0.044 0.000 0.713 157 K HN 0.251 nan 8.250 nan 0.000 0.443 158 A N 0.597 123.427 122.820 0.017 0.000 1.883 158 A HA -0.228 4.124 4.320 0.052 0.000 0.217 158 A C 2.132 179.719 177.584 0.004 0.000 1.186 158 A CA 1.741 53.772 52.037 -0.010 0.000 0.624 158 A CB -1.088 17.883 19.000 -0.047 0.000 0.822 158 A HN 0.654 nan 8.150 nan 0.000 0.444 159 Y N 0.550 120.788 120.300 -0.104 0.000 2.145 159 Y HA -0.165 4.416 4.550 0.052 0.000 0.286 159 Y C 1.955 177.881 175.900 0.042 0.000 1.145 159 Y CA 1.948 60.017 58.100 -0.051 0.000 1.148 159 Y CB -0.383 38.022 38.460 -0.091 0.000 0.981 159 Y HN 0.200 nan 8.280 nan 0.000 0.507 160 L N 0.131 121.388 121.223 0.058 0.000 2.127 160 L HA -0.204 4.168 4.340 0.052 0.000 0.211 160 L C 1.941 178.782 176.870 -0.048 0.000 1.089 160 L CA 1.841 56.688 54.840 0.012 0.000 0.757 160 L CB -0.464 41.693 42.059 0.164 0.000 0.899 160 L HN 0.347 nan 8.230 nan 0.000 0.434 161 E N -0.951 119.228 120.200 -0.034 0.000 2.472 161 E HA 0.056 4.438 4.350 0.052 0.000 0.196 161 E C 1.546 178.118 176.600 -0.046 0.000 1.033 161 E CA 0.365 56.751 56.400 -0.025 0.000 0.886 161 E CB 0.470 30.165 29.700 -0.009 0.000 0.944 161 E HN 0.506 nan 8.360 nan 0.000 0.492 162 G N 1.211 109.959 108.800 -0.086 0.000 2.487 162 G HA2 -0.106 3.886 3.960 0.052 0.000 0.212 162 G HA3 -0.106 3.886 3.960 0.052 0.000 0.212 162 G C 1.102 175.949 174.900 -0.088 0.000 1.988 162 G CA -0.002 45.054 45.100 -0.073 0.000 0.724 162 G HN 0.117 nan 8.290 nan 0.000 0.755 163 E N -0.395 119.743 120.200 -0.104 0.000 2.097 163 E HA -0.213 4.169 4.350 0.052 0.000 0.196 163 E C 2.362 178.950 176.600 -0.020 0.000 1.000 163 E CA 1.529 57.938 56.400 0.015 0.000 0.804 163 E CB -0.305 29.439 29.700 0.074 0.000 0.740 163 E HN 0.325 nan 8.360 nan 0.000 0.454 164 C N -0.313 118.729 119.300 -0.431 0.000 2.429 164 C HA -0.098 4.393 4.460 0.052 0.000 0.277 164 C C 2.635 177.656 174.990 0.051 0.000 1.262 164 C CA 1.057 59.933 59.018 -0.236 0.000 1.733 164 C CB -0.818 26.701 27.740 -0.367 0.000 2.010 164 C HN 0.395 nan 8.230 nan 0.000 0.483 165 V N 0.602 120.530 119.914 0.023 0.000 2.379 165 V HA -0.170 3.982 4.120 0.052 0.000 0.245 165 V C 2.462 178.641 176.094 0.141 0.000 1.044 165 V CA 2.198 64.571 62.300 0.123 0.000 1.036 165 V CB -0.848 31.027 31.823 0.086 0.000 0.664 165 V HN 0.633 nan 8.190 nan 0.000 0.453 166 E N -0.598 119.609 120.200 0.012 0.000 2.033 166 E HA -0.293 4.088 4.350 0.052 0.000 0.199 166 E C 2.034 178.498 176.600 -0.227 0.000 1.011 166 E CA 2.385 58.701 56.400 -0.140 0.000 0.815 166 E CB -0.239 29.341 29.700 -0.200 0.000 0.755 166 E HN 0.706 nan 8.360 nan 0.000 0.451 167 W N 0.461 121.692 121.300 -0.115 0.000 2.425 167 W HA -0.074 4.616 4.660 0.050 0.000 0.277 167 W C 2.188 178.454 176.519 -0.422 0.000 1.231 167 W CA 0.198 57.333 57.345 -0.350 0.000 1.248 167 W CB -0.387 28.913 29.460 -0.266 0.000 1.117 167 W HN 0.253 nan 8.180 nan 0.000 0.568 168 L N -0.100 121.194 121.223 0.118 0.000 2.027 168 L HA -0.183 4.189 4.340 0.052 0.000 0.206 168 L C 2.129 179.001 176.870 0.003 0.000 1.074 168 L CA 2.161 57.080 54.840 0.132 0.000 0.745 168 L CB -1.309 40.829 42.059 0.132 0.000 0.898 168 L HN -0.009 nan 8.230 nan 0.000 0.433 169 H N -0.641 118.405 119.070 -0.040 0.000 2.319 169 H HA -0.134 4.455 4.556 0.054 0.000 0.299 169 H C 2.421 177.678 175.328 -0.118 0.000 1.092 169 H CA 2.170 58.195 56.048 -0.038 0.000 1.302 169 H CB -0.103 29.632 29.762 -0.045 0.000 1.373 169 H HN 0.280 nan 8.280 nan 0.000 0.497 170 R N -0.185 120.251 120.500 -0.107 0.000 2.080 170 R HA -0.201 4.171 4.340 0.052 0.000 0.236 170 R C 1.582 177.838 176.300 -0.074 0.000 1.137 170 R CA 1.768 57.754 56.100 -0.190 0.000 0.943 170 R CB -0.319 29.725 30.300 -0.427 0.000 0.846 170 R HN 0.313 nan 8.270 nan 0.000 0.431 171 Y N 0.871 121.182 120.300 0.019 0.000 2.181 171 Y HA -0.156 4.426 4.550 0.053 0.000 0.288 171 Y C 2.209 177.846 175.900 -0.438 0.000 1.146 171 Y CA 0.940 58.967 58.100 -0.121 0.000 1.164 171 Y CB -0.655 37.755 38.460 -0.083 0.000 0.982 171 Y HN 0.063 nan 8.280 nan 0.000 0.515 172 L N -0.220 120.899 121.223 -0.173 0.000 2.191 172 L HA -0.225 4.147 4.340 0.052 0.000 0.212 172 L C 2.459 179.197 176.870 -0.220 0.000 1.103 172 L CA 1.458 56.135 54.840 -0.272 0.000 0.769 172 L CB -0.376 41.537 42.059 -0.242 0.000 0.908 172 L HN 0.164 nan 8.230 nan 0.000 0.438 173 K N -0.207 120.108 120.400 -0.140 0.000 2.076 173 K HA -0.078 4.274 4.320 0.052 0.000 0.204 173 K C 1.870 178.416 176.600 -0.089 0.000 1.051 173 K CA 0.865 57.090 56.287 -0.102 0.000 0.949 173 K CB 0.196 32.653 32.500 -0.071 0.000 0.726 173 K HN 0.242 nan 8.250 nan 0.000 0.443 174 N N -0.173 118.488 118.700 -0.064 0.000 2.300 174 N HA -0.058 4.713 4.740 0.052 0.000 0.179 174 N C 1.322 176.808 175.510 -0.041 0.000 1.016 174 N CA 1.273 54.338 53.050 0.025 0.000 0.876 174 N CB 0.050 38.660 38.487 0.205 0.000 0.979 174 N HN 0.261 nan 8.380 nan 0.000 0.432 175 G N 0.284 108.836 108.800 -0.415 0.000 3.605 175 G HA2 -0.045 3.946 3.960 0.052 0.000 0.277 175 G HA3 -0.045 3.946 3.960 0.052 0.000 0.277 175 G C 1.127 175.760 174.900 -0.445 0.000 1.093 175 G CA -0.369 44.305 45.100 -0.709 0.000 0.821 175 G HN 0.171 nan 8.290 nan 0.000 0.532 176 N N 1.994 120.541 118.700 -0.254 0.000 2.037 176 N HA -0.251 4.520 4.740 0.052 0.000 0.196 176 N C 2.403 177.876 175.510 -0.061 0.000 1.034 176 N CA 1.819 54.785 53.050 -0.141 0.000 0.861 176 N CB -0.124 38.310 38.487 -0.088 0.000 1.039 176 N HN 0.260 nan 8.380 nan 0.000 0.427 177 A N -0.549 122.254 122.820 -0.027 0.000 2.076 177 A HA -0.095 4.257 4.320 0.052 0.000 0.220 177 A C 2.275 179.886 177.584 0.044 0.000 1.160 177 A CA 2.028 54.078 52.037 0.021 0.000 0.653 177 A CB -0.614 18.407 19.000 0.034 0.000 0.801 177 A HN 0.507 nan 8.150 nan 0.000 0.455 178 T N -0.337 114.237 114.554 0.033 0.000 2.925 178 T HA 0.087 4.469 4.350 0.052 0.000 0.245 178 T C 1.711 176.480 174.700 0.114 0.000 1.025 178 T CA 0.722 62.870 62.100 0.081 0.000 1.149 178 T CB -0.169 68.808 68.868 0.181 0.000 0.866 178 T HN 0.187 nan 8.240 nan 0.000 0.437 179 L N 1.241 122.495 121.223 0.052 0.000 2.083 179 L HA 0.113 4.484 4.340 0.052 0.000 0.209 179 L C 2.078 179.066 176.870 0.198 0.000 1.083 179 L CA 1.571 56.493 54.840 0.136 0.000 0.752 179 L CB -1.238 40.794 42.059 -0.046 0.000 0.899 179 L HN 0.318 nan 8.230 nan 0.000 0.433 180 L N -1.172 120.128 121.223 0.128 0.000 2.591 180 L HA 0.042 4.414 4.340 0.052 0.000 0.228 180 L C 1.254 178.222 176.870 0.164 0.000 1.133 180 L CA -0.095 54.831 54.840 0.143 0.000 0.880 180 L CB -0.248 41.874 42.059 0.104 0.000 1.033 180 L HN 0.155 nan 8.230 nan 0.000 0.450 181 R N 0.444 121.072 120.500 0.214 0.000 2.583 181 R HA 0.351 4.723 4.340 0.052 0.000 0.268 181 R C 0.277 176.774 176.300 0.329 0.000 1.101 181 R CA 0.180 56.414 56.100 0.222 0.000 1.180 181 R CB 1.120 31.532 30.300 0.188 0.000 1.128 181 R HN 0.063 nan 8.270 nan 0.000 0.568 182 T N -2.420 112.310 114.554 0.293 0.000 2.883 182 T HA 0.376 4.758 4.350 0.052 0.000 0.296 182 T C -1.145 173.759 174.700 0.341 0.000 1.117 182 T CA -1.018 61.300 62.100 0.364 0.000 1.006 182 T CB 2.137 71.160 68.868 0.260 0.000 1.191 182 T HN 0.335 nan 8.240 nan 0.000 0.508 183 D N 2.115 122.754 120.400 0.399 0.000 2.336 183 D HA 0.312 4.984 4.640 0.052 0.000 0.248 183 D C 0.006 176.445 176.300 0.233 0.000 1.326 183 D CA -0.268 53.896 54.000 0.275 0.000 0.973 183 D CB 1.773 42.733 40.800 0.267 0.000 1.255 183 D HN 0.808 nan 8.370 nan 0.000 0.558 184 S N 2.538 118.344 115.700 0.176 0.000 2.568 184 S HA 0.314 4.815 4.470 0.052 0.000 0.282 184 S C -2.126 172.486 174.600 0.020 0.000 1.338 184 S CA -0.805 57.448 58.200 0.088 0.000 1.045 184 S CB 0.798 64.068 63.200 0.117 0.000 0.873 184 S HN 0.191 nan 8.310 nan 0.000 0.516 185 P HA 0.241 nan 4.420 nan 0.000 0.272 185 P C -1.140 176.219 177.300 0.098 0.000 1.223 185 P CA -0.438 62.703 63.100 0.069 0.000 0.784 185 P CB 0.411 32.083 31.700 -0.047 0.000 0.923 186 K N 1.466 121.960 120.400 0.156 0.000 2.316 186 K HA 0.631 4.983 4.320 0.052 0.000 0.267 186 K C -0.176 176.548 176.600 0.207 0.000 1.025 186 K CA -0.520 55.848 56.287 0.135 0.000 0.896 186 K CB 1.453 34.017 32.500 0.105 0.000 1.124 186 K HN 0.491 nan 8.250 nan 0.000 0.451 187 A N 2.947 125.883 122.820 0.194 0.000 2.350 187 A HA 0.750 5.102 4.320 0.052 0.000 0.318 187 A C -1.027 176.769 177.584 0.353 0.000 1.132 187 A CA -0.561 51.642 52.037 0.276 0.000 0.811 187 A CB 0.939 20.032 19.000 0.156 0.000 1.313 187 A HN 0.911 nan 8.150 nan 0.000 0.454 188 H N -1.904 117.290 119.070 0.207 0.000 3.005 188 H HA 0.542 5.129 4.556 0.052 0.000 0.311 188 H C -2.370 173.166 175.328 0.347 0.000 1.366 188 H CA -0.738 55.434 56.048 0.206 0.000 1.210 188 H CB 0.243 30.087 29.762 0.136 0.000 1.894 188 H HN 0.558 nan 8.280 nan 0.000 0.520 189 V N 2.041 122.112 119.914 0.262 0.000 2.513 189 V HA 0.531 4.682 4.120 0.052 0.000 0.299 189 V C 0.447 176.773 176.094 0.385 0.000 1.035 189 V CA -0.099 62.395 62.300 0.322 0.000 0.889 189 V CB 1.566 33.641 31.823 0.420 0.000 0.988 189 V HN 1.044 nan 8.190 nan 0.000 0.440 190 T N 0.143 114.874 114.554 0.295 0.000 2.942 190 T HA 0.549 4.930 4.350 0.052 0.000 0.289 190 T C -0.782 173.682 174.700 -0.394 0.000 1.044 190 T CA -0.653 61.499 62.100 0.087 0.000 1.023 190 T CB 1.939 70.948 68.868 0.235 0.000 1.123 190 T HN 0.723 nan 8.240 nan 0.000 0.512 191 H N 1.044 119.480 119.070 -1.055 0.000 2.547 191 H HA 0.387 4.974 4.556 0.051 0.000 0.342 191 H C -1.104 173.549 175.328 -1.125 0.000 1.048 191 H CA -0.483 54.809 56.048 -1.261 0.000 1.204 191 H CB 1.051 29.543 29.762 -2.118 0.000 1.493 191 H HN 0.736 nan 8.280 nan 0.000 0.511 192 H N 3.730 122.468 119.070 -0.554 0.000 2.851 192 H HA 0.266 4.852 4.556 0.051 0.000 0.372 192 H C -2.618 172.496 175.328 -0.356 0.000 1.158 192 H CA -1.999 53.854 56.048 -0.325 0.000 1.159 192 H CB 2.106 31.725 29.762 -0.238 0.000 1.757 192 H HN 0.467 nan 8.280 nan 0.000 0.546 193 P HA 0.155 nan 4.420 nan 0.000 0.271 193 P C 0.747 177.987 177.300 -0.101 0.000 1.218 193 P CA -0.174 62.870 63.100 -0.093 0.000 0.780 193 P CB 1.644 33.324 31.700 -0.033 0.000 0.901 194 R N 1.146 121.578 120.500 -0.113 0.000 3.007 194 R HA 0.243 4.615 4.340 0.052 0.000 0.162 194 R C 0.206 176.461 176.300 -0.076 0.000 1.083 194 R CA 0.923 56.959 56.100 -0.106 0.000 1.093 194 R CB 0.115 30.330 30.300 -0.142 0.000 1.305 194 R HN 0.621 nan 8.270 nan 0.000 0.511 195 S N -0.450 115.206 115.700 -0.073 0.000 2.752 195 S HA 0.349 4.850 4.470 0.052 0.000 0.284 195 S C -1.119 173.454 174.600 -0.044 0.000 1.189 195 S CA -0.847 57.322 58.200 -0.051 0.000 0.835 195 S CB 1.814 64.985 63.200 -0.048 0.000 1.192 195 S HN 0.163 nan 8.310 nan 0.000 0.506 196 K N 0.246 120.627 120.400 -0.031 0.000 2.436 196 K HA 0.388 4.740 4.320 0.052 0.000 0.282 196 K C 1.252 177.837 176.600 -0.024 0.000 1.044 196 K CA 1.223 57.496 56.287 -0.023 0.000 1.028 196 K CB -0.533 31.958 32.500 -0.015 0.000 0.919 196 K HN 1.450 nan 8.250 nan 0.000 0.474 197 G N 3.102 111.890 108.800 -0.020 0.000 2.168 197 G HA2 -0.277 3.715 3.960 0.052 0.000 0.263 197 G HA3 -0.277 3.715 3.960 0.052 0.000 0.263 197 G C -0.466 174.414 174.900 -0.033 0.000 0.977 197 G CA 0.570 45.660 45.100 -0.016 0.000 0.659 197 G HN 0.668 nan 8.290 nan 0.000 0.533 198 E N -1.000 119.166 120.200 -0.057 0.000 2.314 198 E HA 0.612 4.993 4.350 0.052 0.000 0.272 198 E C -0.201 176.311 176.600 -0.145 0.000 0.884 198 E CA -0.573 55.769 56.400 -0.097 0.000 0.753 198 E CB 3.013 32.656 29.700 -0.096 0.000 1.213 198 E HN 0.777 nan 8.360 nan 0.000 0.432 199 V N -1.281 118.498 119.914 -0.225 0.000 3.102 199 V HA 0.723 4.875 4.120 0.052 0.000 0.312 199 V C -0.469 175.373 176.094 -0.420 0.000 1.135 199 V CA -0.620 61.467 62.300 -0.354 0.000 1.022 199 V CB 2.028 33.529 31.823 -0.537 0.000 1.056 199 V HN 0.611 nan 8.190 nan 0.000 0.436 200 T N 3.412 117.694 114.554 -0.454 0.000 2.823 200 T HA 0.713 5.094 4.350 0.052 0.000 0.279 200 T C -0.520 173.893 174.700 -0.478 0.000 0.998 200 T CA -0.286 61.574 62.100 -0.400 0.000 0.994 200 T CB 1.038 69.758 68.868 -0.247 0.000 0.960 200 T HN 0.650 nan 8.240 nan 0.000 0.448 201 L N 3.520 124.456 121.223 -0.479 0.000 2.325 201 L HA 0.560 4.932 4.340 0.052 0.000 0.281 201 L C 0.339 177.098 176.870 -0.185 0.000 1.004 201 L CA -0.854 53.763 54.840 -0.373 0.000 0.823 201 L CB 1.331 43.100 42.059 -0.482 0.000 1.236 201 L HN 0.321 nan 8.230 nan 0.000 0.415 202 R N 1.853 122.352 120.500 -0.001 0.000 2.338 202 R HA 0.358 4.729 4.340 0.052 0.000 0.317 202 R C -1.120 175.256 176.300 0.128 0.000 0.968 202 R CA -0.486 55.573 56.100 -0.068 0.000 0.849 202 R CB 2.029 32.103 30.300 -0.377 0.000 1.128 202 R HN 0.576 nan 8.270 nan 0.000 0.448 203 c N 5.670 124.408 118.600 0.230 0.000 2.239 203 c HA 0.472 5.074 4.570 0.052 0.000 0.325 203 c C -0.719 173.412 174.090 0.068 0.000 1.231 203 c CA -0.835 55.587 56.329 0.155 0.000 1.652 203 c CB -0.784 41.699 42.510 -0.044 0.000 2.284 203 c HN 0.735 nan 8.230 nan 0.000 0.499 204 W N 4.289 125.606 121.300 0.028 0.000 2.438 204 W HA 0.606 5.296 4.660 0.049 0.000 0.324 204 W C 0.054 176.686 176.519 0.188 0.000 1.119 204 W CA -0.538 56.888 57.345 0.135 0.000 1.221 204 W CB 1.058 30.523 29.460 0.008 0.000 1.253 204 W HN 0.842 nan 8.180 nan 0.000 0.555 205 A N 4.295 127.418 122.820 0.506 0.000 2.340 205 A HA 0.835 5.187 4.320 0.052 0.000 0.297 205 A C -1.355 176.584 177.584 0.592 0.000 1.195 205 A CA -0.609 51.684 52.037 0.426 0.000 0.769 205 A CB 0.398 19.541 19.000 0.238 0.000 1.163 205 A HN 0.687 nan 8.150 nan 0.000 0.472 206 L N 1.285 122.793 121.223 0.475 0.000 2.341 206 L HA 0.737 5.109 4.340 0.052 0.000 0.267 206 L C 1.239 178.250 176.870 0.235 0.000 1.009 206 L CA -0.384 54.662 54.840 0.343 0.000 0.819 206 L CB 1.964 44.181 42.059 0.264 0.000 1.323 206 L HN 1.170 nan 8.230 nan 0.000 0.425 207 G N 1.640 110.481 108.800 0.069 0.000 2.283 207 G HA2 -0.306 3.685 3.960 0.052 0.000 0.280 207 G HA3 -0.306 3.685 3.960 0.052 0.000 0.280 207 G C -0.259 174.694 174.900 0.088 0.000 1.029 207 G CA 0.688 45.800 45.100 0.021 0.000 0.840 207 G HN 0.537 nan 8.290 nan 0.000 0.505 208 F N -1.485 118.539 119.950 0.125 0.000 2.403 208 F HA 0.864 5.413 4.527 0.037 0.000 0.326 208 F C -0.221 175.783 175.800 0.339 0.000 1.081 208 F CA -2.921 55.117 58.000 0.064 0.000 1.041 208 F CB 1.147 39.996 39.000 -0.252 0.000 1.234 208 F HN 0.200 nan 8.300 nan 0.000 0.503 209 Y N 2.812 123.404 120.300 0.486 0.000 2.480 209 Y HA 0.474 5.051 4.550 0.044 0.000 0.329 209 Y C -2.926 173.312 175.900 0.564 0.000 1.127 209 Y CA -2.482 55.931 58.100 0.522 0.000 1.037 209 Y CB 2.186 40.852 38.460 0.343 0.000 1.320 209 Y HN 0.551 nan 8.280 nan 0.000 0.446 210 P HA 0.140 nan 4.420 nan 0.000 0.282 210 P C -0.072 177.228 177.300 0.001 0.000 1.286 210 P CA 0.603 63.296 63.100 -0.678 0.000 0.777 210 P CB 0.836 32.164 31.700 -0.621 0.000 1.184 211 A N -0.797 121.805 122.820 -0.363 0.000 2.015 211 A HA -0.065 4.286 4.320 0.052 0.000 0.219 211 A C 0.733 178.321 177.584 0.006 0.000 1.163 211 A CA 0.893 52.654 52.037 -0.459 0.000 0.646 211 A CB -1.136 17.137 19.000 -1.213 0.000 0.806 211 A HN 0.495 nan 8.150 nan 0.000 0.448 212 D N -0.173 120.170 120.400 -0.096 0.000 2.487 212 D HA 0.321 4.992 4.640 0.052 0.000 0.243 212 D C -0.344 175.922 176.300 -0.057 0.000 1.154 212 D CA 0.994 54.935 54.000 -0.098 0.000 0.876 212 D CB 0.975 41.676 40.800 -0.165 0.000 1.161 212 D HN 0.418 nan 8.370 nan 0.000 0.478 213 I N 0.216 120.737 120.570 -0.082 0.000 3.021 213 I HA 0.154 4.355 4.170 0.052 0.000 0.305 213 I C -1.470 174.599 176.117 -0.079 0.000 1.434 213 I CA -0.327 60.900 61.300 -0.122 0.000 0.969 213 I CB 2.437 40.184 38.000 -0.422 0.000 1.328 213 I HN 0.147 nan 8.210 nan 0.000 0.486 214 T N 5.905 120.442 114.554 -0.028 0.000 2.937 214 T HA 0.573 4.955 4.350 0.052 0.000 0.297 214 T C -1.071 173.691 174.700 0.103 0.000 0.991 214 T CA -0.397 61.708 62.100 0.009 0.000 0.990 214 T CB 1.238 70.070 68.868 -0.061 0.000 0.991 214 T HN 0.293 nan 8.240 nan 0.000 0.440 215 L N 3.616 124.869 121.223 0.051 0.000 2.341 215 L HA 0.825 5.196 4.340 0.052 0.000 0.278 215 L C 0.370 177.272 176.870 0.053 0.000 1.005 215 L CA -0.873 53.991 54.840 0.041 0.000 0.818 215 L CB 2.012 44.079 42.059 0.013 0.000 1.259 215 L HN 0.757 nan 8.230 nan 0.000 0.418 216 T N -2.448 112.122 114.554 0.027 0.000 2.896 216 T HA 0.628 5.009 4.350 0.052 0.000 0.297 216 T C -1.380 173.297 174.700 -0.038 0.000 1.108 216 T CA -0.758 61.384 62.100 0.069 0.000 1.004 216 T CB 1.661 70.608 68.868 0.132 0.000 1.159 216 T HN 0.439 nan 8.240 nan 0.000 0.499 217 W N 0.346 121.714 121.300 0.113 0.000 2.761 217 W HA 0.673 5.366 4.660 0.056 0.000 0.340 217 W C -0.177 176.419 176.519 0.127 0.000 1.072 217 W CA -0.597 56.827 57.345 0.131 0.000 1.215 217 W CB 2.310 31.854 29.460 0.140 0.000 1.420 217 W HN 0.717 nan 8.180 nan 0.000 0.519 218 Q N 1.994 122.057 119.800 0.439 0.000 2.389 218 Q HA 0.627 4.998 4.340 0.052 0.000 0.277 218 Q C -1.817 174.296 176.000 0.189 0.000 1.082 218 Q CA -1.363 54.591 55.803 0.251 0.000 0.810 218 Q CB 3.051 31.878 28.738 0.150 0.000 1.374 218 Q HN 0.356 nan 8.270 nan 0.000 0.422 219 L N 2.840 124.089 121.223 0.042 0.000 2.406 219 L HA 0.451 4.822 4.340 0.052 0.000 0.270 219 L C -1.366 175.443 176.870 -0.101 0.000 0.982 219 L CA -0.087 54.647 54.840 -0.177 0.000 0.843 219 L CB 1.213 43.136 42.059 -0.227 0.000 1.225 219 L HN 0.636 nan 8.230 nan 0.000 0.412 220 N N 4.292 122.927 118.700 -0.108 0.000 2.688 220 N HA -0.162 4.610 4.740 0.052 0.000 0.258 220 N C 1.020 176.518 175.510 -0.019 0.000 1.016 220 N CA 1.561 54.577 53.050 -0.057 0.000 0.747 220 N CB -1.197 37.252 38.487 -0.064 0.000 0.895 220 N HN 1.271 nan 8.380 nan 0.000 0.543 221 G N -1.836 106.965 108.800 0.001 0.000 2.184 221 G HA2 -0.328 3.664 3.960 0.052 0.000 0.264 221 G HA3 -0.328 3.664 3.960 0.052 0.000 0.264 221 G C -0.329 174.587 174.900 0.027 0.000 0.975 221 G CA 0.632 45.741 45.100 0.016 0.000 0.642 221 G HN 0.487 nan 8.290 nan 0.000 0.536 222 E N 0.833 121.051 120.200 0.031 0.000 2.199 222 E HA 0.394 4.775 4.350 0.052 0.000 0.269 222 E C -0.084 176.561 176.600 0.075 0.000 0.899 222 E CA -0.635 55.790 56.400 0.043 0.000 0.772 222 E CB 1.308 31.027 29.700 0.032 0.000 1.155 222 E HN 0.580 nan 8.360 nan 0.000 0.408 223 E N 2.134 122.382 120.200 0.079 0.000 2.338 223 E HA 0.159 4.540 4.350 0.052 0.000 0.272 223 E C 0.038 176.709 176.600 0.118 0.000 1.029 223 E CA -0.206 56.261 56.400 0.112 0.000 0.872 223 E CB 0.906 30.658 29.700 0.086 0.000 1.015 223 E HN 0.282 nan 8.360 nan 0.000 0.417 224 L N 3.952 125.279 121.223 0.174 0.000 2.480 224 L HA 0.044 4.416 4.340 0.052 0.000 0.243 224 L C 1.289 178.234 176.870 0.125 0.000 1.315 224 L CA -0.182 54.750 54.840 0.153 0.000 1.231 224 L CB -0.766 41.413 42.059 0.201 0.000 1.444 224 L HN 0.619 nan 8.230 nan 0.000 0.409 225 T N -0.430 114.177 114.554 0.089 0.000 2.580 225 T HA -0.269 4.113 4.350 0.052 0.000 0.265 225 T C 1.448 176.179 174.700 0.052 0.000 1.063 225 T CA 1.671 63.809 62.100 0.064 0.000 1.170 225 T CB -0.111 68.781 68.868 0.040 0.000 0.863 225 T HN 0.532 nan 8.240 nan 0.000 0.418 226 Q N 0.812 120.637 119.800 0.041 0.000 2.247 226 Q HA 0.110 4.482 4.340 0.052 0.000 0.205 226 Q C -0.253 175.762 176.000 0.026 0.000 0.896 226 Q CA 0.200 56.020 55.803 0.028 0.000 0.950 226 Q CB 0.452 29.202 28.738 0.020 0.000 1.054 226 Q HN 0.449 nan 8.270 nan 0.000 0.482 227 D N 0.692 121.113 120.400 0.035 0.000 2.908 227 D HA 0.173 4.845 4.640 0.052 0.000 0.361 227 D C -0.840 175.464 176.300 0.006 0.000 1.416 227 D CA 0.079 54.089 54.000 0.016 0.000 0.796 227 D CB 0.661 41.473 40.800 0.020 0.000 1.185 227 D HN 0.208 nan 8.370 nan 0.000 0.451 228 M N 1.176 120.794 119.600 0.031 0.000 2.326 228 M HA 0.245 4.756 4.480 0.052 0.000 0.292 228 M C -1.522 174.815 176.300 0.062 0.000 1.081 228 M CA -0.479 54.853 55.300 0.054 0.000 0.919 228 M CB 3.087 35.774 32.600 0.145 0.000 1.634 228 M HN -0.218 nan 8.290 nan 0.000 0.451 229 E N 4.427 124.676 120.200 0.082 0.000 2.081 229 E HA 0.369 4.751 4.350 0.052 0.000 0.281 229 E C -1.935 174.727 176.600 0.103 0.000 0.986 229 E CA -0.576 55.881 56.400 0.095 0.000 0.796 229 E CB 1.151 30.944 29.700 0.155 0.000 1.085 229 E HN 0.637 nan 8.360 nan 0.000 0.398 230 L N 6.759 127.964 121.223 -0.029 0.000 2.298 230 L HA 0.289 4.660 4.340 0.052 0.000 0.284 230 L C -0.641 176.024 176.870 -0.341 0.000 1.013 230 L CA -0.753 54.007 54.840 -0.133 0.000 0.824 230 L CB 1.355 43.382 42.059 -0.054 0.000 1.221 230 L HN 0.404 nan 8.230 nan 0.000 0.418 231 V N 1.906 121.381 119.914 -0.730 0.000 3.133 231 V HA 0.479 4.631 4.120 0.052 0.000 0.305 231 V C 0.151 176.007 176.094 -0.397 0.000 1.084 231 V CA -0.810 61.048 62.300 -0.736 0.000 1.089 231 V CB 0.641 31.705 31.823 -1.265 0.000 1.073 231 V HN 0.786 nan 8.190 nan 0.000 0.477 232 E N 0.916 120.959 120.200 -0.262 0.000 2.354 232 E HA 0.217 4.598 4.350 0.052 0.000 0.269 232 E C 0.043 176.587 176.600 -0.094 0.000 1.036 232 E CA -0.483 55.835 56.400 -0.137 0.000 0.876 232 E CB 0.203 29.853 29.700 -0.084 0.000 1.009 232 E HN 0.709 nan 8.360 nan 0.000 0.416 233 T N 3.686 118.228 114.554 -0.021 0.000 2.933 233 T HA 0.117 4.499 4.350 0.052 0.000 0.306 233 T C 0.582 175.345 174.700 0.105 0.000 1.045 233 T CA 0.196 62.341 62.100 0.075 0.000 1.143 233 T CB -0.005 68.920 68.868 0.095 0.000 1.003 233 T HN 0.437 nan 8.240 nan 0.000 0.540 234 R N 3.025 123.616 120.500 0.152 0.000 2.744 234 R HA 0.589 4.960 4.340 0.052 0.000 0.279 234 R C -3.267 173.131 176.300 0.162 0.000 0.977 234 R CA -2.498 53.688 56.100 0.143 0.000 0.906 234 R CB 1.501 31.848 30.300 0.078 0.000 1.197 234 R HN 0.277 nan 8.270 nan 0.000 0.463 235 P HA 0.091 nan 4.420 nan 0.000 0.281 235 P C -0.033 177.161 177.300 -0.177 0.000 1.252 235 P CA -0.168 62.807 63.100 -0.209 0.000 0.778 235 P CB 1.740 33.334 31.700 -0.176 0.000 0.895 236 A N 3.322 125.984 122.820 -0.264 0.000 2.066 236 A HA 0.254 4.605 4.320 0.052 0.000 0.218 236 A C 1.689 179.193 177.584 -0.134 0.000 1.157 236 A CA 1.445 53.394 52.037 -0.147 0.000 0.670 236 A CB -1.213 17.699 19.000 -0.147 0.000 0.804 236 A HN 0.698 nan 8.150 nan 0.000 0.453 237 G N -0.193 108.495 108.800 -0.188 0.000 2.213 237 G HA2 -0.246 3.745 3.960 0.052 0.000 0.226 237 G HA3 -0.246 3.745 3.960 0.052 0.000 0.226 237 G C 0.273 175.092 174.900 -0.136 0.000 0.992 237 G CA 0.762 45.780 45.100 -0.137 0.000 0.632 237 G HN 0.829 nan 8.290 nan 0.000 0.511 238 D N -0.474 119.832 120.400 -0.158 0.000 2.462 238 D HA 0.468 5.140 4.640 0.052 0.000 0.221 238 D C 1.642 177.846 176.300 -0.160 0.000 1.173 238 D CA 0.570 54.491 54.000 -0.130 0.000 0.831 238 D CB -0.134 40.606 40.800 -0.099 0.000 1.001 238 D HN 1.543 nan 8.370 nan 0.000 0.499 239 G N -0.025 108.636 108.800 -0.231 0.000 2.238 239 G HA2 -0.235 3.756 3.960 0.052 0.000 0.217 239 G HA3 -0.235 3.756 3.960 0.052 0.000 0.217 239 G C 0.518 175.234 174.900 -0.307 0.000 0.996 239 G CA 0.237 45.192 45.100 -0.241 0.000 0.632 239 G HN 0.789 nan 8.290 nan 0.000 0.503 240 T N -1.070 113.284 114.554 -0.333 0.000 2.923 240 T HA 0.815 5.196 4.350 0.052 0.000 0.281 240 T C -0.128 174.175 174.700 -0.661 0.000 0.995 240 T CA -0.726 61.215 62.100 -0.264 0.000 0.985 240 T CB 2.158 70.965 68.868 -0.102 0.000 1.114 240 T HN 0.395 nan 8.240 nan 0.000 0.548 241 F N -0.387 119.296 119.950 -0.445 0.000 2.639 241 F HA 0.654 5.208 4.527 0.044 0.000 0.339 241 F C 0.455 175.752 175.800 -0.839 0.000 1.071 241 F CA -1.046 56.580 58.000 -0.623 0.000 0.994 241 F CB 2.035 40.640 39.000 -0.658 0.000 1.341 241 F HN 0.571 nan 8.300 nan 0.000 0.498 242 Q N 0.557 120.246 119.800 -0.185 0.000 2.451 242 Q HA 0.686 5.057 4.340 0.052 0.000 0.281 242 Q C -1.454 174.736 176.000 0.318 0.000 1.099 242 Q CA -1.317 54.554 55.803 0.114 0.000 0.806 242 Q CB 3.784 32.647 28.738 0.207 0.000 1.419 242 Q HN 0.558 nan 8.270 nan 0.000 0.427 243 K N 1.033 121.702 120.400 0.449 0.000 2.639 243 K HA 0.454 4.806 4.320 0.052 0.000 0.279 243 K C -2.134 174.624 176.600 0.264 0.000 0.976 243 K CA -0.592 55.846 56.287 0.251 0.000 0.861 243 K CB 1.748 34.430 32.500 0.302 0.000 1.436 243 K HN 0.777 nan 8.250 nan 0.000 0.400 244 W N 0.791 122.090 121.300 -0.002 0.000 3.137 244 W HA 0.793 5.482 4.660 0.047 0.000 0.324 244 W C -2.109 174.347 176.519 -0.106 0.000 1.253 244 W CA -1.014 56.236 57.345 -0.158 0.000 1.183 244 W CB 1.264 30.361 29.460 -0.605 0.000 1.424 244 W HN 0.713 nan 8.180 nan 0.000 0.566 245 A N 2.197 125.311 122.820 0.491 0.000 2.398 245 A HA 0.754 5.106 4.320 0.052 0.000 0.301 245 A C -0.701 177.261 177.584 0.630 0.000 1.041 245 A CA -0.443 51.898 52.037 0.506 0.000 0.711 245 A CB 1.609 20.824 19.000 0.358 0.000 1.240 245 A HN 0.881 nan 8.150 nan 0.000 0.420 246 S N 0.363 116.320 115.700 0.429 0.000 2.634 246 S HA 0.902 5.404 4.470 0.052 0.000 0.296 246 S C -0.361 174.105 174.600 -0.224 0.000 1.104 246 S CA -0.226 58.001 58.200 0.045 0.000 0.920 246 S CB 1.447 64.562 63.200 -0.141 0.000 1.111 246 S HN 2.013 nan 8.310 nan 0.000 0.493 247 V N -1.817 117.759 119.914 -0.564 0.000 3.049 247 V HA 0.814 4.965 4.120 0.052 0.000 0.309 247 V C -0.909 174.868 176.094 -0.529 0.000 1.148 247 V CA -0.965 60.992 62.300 -0.572 0.000 0.990 247 V CB 1.380 32.697 31.823 -0.842 0.000 1.039 247 V HN 0.798 nan 8.190 nan 0.000 0.430 248 V N 3.856 123.539 119.914 -0.385 0.000 2.370 248 V HA 0.694 4.846 4.120 0.052 0.000 0.279 248 V C 0.244 176.113 176.094 -0.375 0.000 1.029 248 V CA -0.066 62.033 62.300 -0.335 0.000 0.870 248 V CB 1.144 32.843 31.823 -0.206 0.000 0.984 248 V HN 1.136 nan 8.190 nan 0.000 0.451 249 V N 3.607 123.261 119.914 -0.434 0.000 3.001 249 V HA 0.764 4.915 4.120 0.052 0.000 0.314 249 V C -2.886 173.093 176.094 -0.192 0.000 1.099 249 V CA -3.105 58.952 62.300 -0.405 0.000 0.989 249 V CB 2.123 33.461 31.823 -0.808 0.000 1.040 249 V HN 0.613 nan 8.190 nan 0.000 0.434 250 P HA 0.197 nan 4.420 nan 0.000 0.268 250 P C -0.457 176.846 177.300 0.004 0.000 1.204 250 P CA -0.105 62.989 63.100 -0.009 0.000 0.768 250 P CB 0.346 32.073 31.700 0.046 0.000 0.842 251 L N 3.524 124.747 121.223 0.000 0.000 2.513 251 L HA 0.310 4.682 4.340 0.052 0.000 0.272 251 L C 1.341 178.251 176.870 0.066 0.000 1.187 251 L CA 1.855 56.715 54.840 0.034 0.000 0.895 251 L CB -1.013 41.063 42.059 0.027 0.000 1.147 251 L HN 0.773 nan 8.230 nan 0.000 0.483 252 G N 3.651 112.512 108.800 0.102 0.000 2.232 252 G HA2 -0.246 3.745 3.960 0.052 0.000 0.226 252 G HA3 -0.246 3.745 3.960 0.052 0.000 0.226 252 G C 0.793 175.767 174.900 0.124 0.000 0.996 252 G CA 0.283 45.445 45.100 0.103 0.000 0.626 252 G HN 0.601 nan 8.290 nan 0.000 0.509 253 K N 0.249 120.739 120.400 0.150 0.000 2.537 253 K HA 0.325 4.676 4.320 0.052 0.000 0.206 253 K C 1.307 178.098 176.600 0.317 0.000 1.041 253 K CA 0.110 56.516 56.287 0.197 0.000 1.090 253 K CB 0.572 33.189 32.500 0.194 0.000 0.833 253 K HN 0.305 nan 8.250 nan 0.000 0.493 254 E N 1.103 121.475 120.200 0.287 0.000 2.118 254 E HA -0.221 4.160 4.350 0.052 0.000 0.195 254 E C 1.566 178.425 176.600 0.431 0.000 0.992 254 E CA 1.209 57.818 56.400 0.347 0.000 0.804 254 E CB 0.038 29.960 29.700 0.369 0.000 0.741 254 E HN 0.141 nan 8.360 nan 0.000 0.458 255 Q N 0.335 120.325 119.800 0.317 0.000 2.368 255 Q HA -0.060 4.312 4.340 0.052 0.000 0.210 255 Q C 0.894 177.015 176.000 0.201 0.000 0.982 255 Q CA 1.053 57.000 55.803 0.239 0.000 0.884 255 Q CB -0.142 28.685 28.738 0.149 0.000 0.933 255 Q HN 0.386 nan 8.270 nan 0.000 0.460 256 N N -1.364 117.447 118.700 0.184 0.000 2.515 256 N HA -0.035 4.736 4.740 0.052 0.000 0.185 256 N C -0.798 174.644 175.510 -0.114 0.000 1.109 256 N CA -0.070 52.970 53.050 -0.016 0.000 0.903 256 N CB 0.307 38.696 38.487 -0.165 0.000 0.969 256 N HN 0.158 nan 8.380 nan 0.000 0.450 257 Y N 0.443 120.856 120.300 0.189 0.000 2.360 257 Y HA 0.322 4.903 4.550 0.052 0.000 0.337 257 Y C 0.518 176.672 175.900 0.422 0.000 1.039 257 Y CA -1.035 57.245 58.100 0.299 0.000 1.109 257 Y CB 1.589 40.191 38.460 0.237 0.000 1.201 257 Y HN -0.178 nan 8.280 nan 0.000 0.458 258 T N -0.920 113.953 114.554 0.531 0.000 2.900 258 T HA 0.535 4.917 4.350 0.052 0.000 0.295 258 T C -1.055 173.628 174.700 -0.027 0.000 1.044 258 T CA -0.852 61.400 62.100 0.254 0.000 0.995 258 T CB 1.256 70.194 68.868 0.116 0.000 1.072 258 T HN 0.812 nan 8.240 nan 0.000 0.473 259 c N 2.990 121.321 118.600 -0.448 0.000 2.382 259 c HA 0.800 5.402 4.570 0.052 0.000 0.327 259 c C -0.209 173.643 174.090 -0.396 0.000 1.250 259 c CA -0.570 55.260 56.329 -0.831 0.000 1.707 259 c CB 0.180 41.912 42.510 -1.297 0.000 2.272 259 c HN 1.034 nan 8.230 nan 0.000 0.506 260 R N 3.902 124.216 120.500 -0.311 0.000 2.599 260 R HA 0.712 5.083 4.340 0.052 0.000 0.295 260 R C -1.477 174.665 176.300 -0.264 0.000 0.963 260 R CA -0.576 55.361 56.100 -0.272 0.000 0.883 260 R CB 2.172 32.360 30.300 -0.186 0.000 1.171 260 R HN 0.609 nan 8.270 nan 0.000 0.450 261 V N 4.209 123.907 119.914 -0.359 0.000 2.409 261 V HA 0.373 4.524 4.120 0.052 0.000 0.291 261 V C -1.207 174.688 176.094 -0.333 0.000 1.020 261 V CA -0.800 61.365 62.300 -0.225 0.000 0.848 261 V CB 1.165 32.900 31.823 -0.146 0.000 0.990 261 V HN 0.605 nan 8.190 nan 0.000 0.430 262 Y N 3.868 124.125 120.300 -0.071 0.000 2.328 262 Y HA 0.731 5.312 4.550 0.053 0.000 0.336 262 Y C -0.045 175.836 175.900 -0.031 0.000 0.960 262 Y CA -0.577 57.493 58.100 -0.049 0.000 1.134 262 Y CB 1.481 39.905 38.460 -0.060 0.000 1.166 262 Y HN 0.792 nan 8.280 nan 0.000 0.464 263 H N 0.682 119.746 119.070 -0.009 0.000 3.012 263 H HA 0.255 4.845 4.556 0.057 0.000 0.367 263 H C 0.399 175.714 175.328 -0.022 0.000 1.211 263 H CA -0.899 55.108 56.048 -0.068 0.000 1.139 263 H CB 1.649 31.334 29.762 -0.128 0.000 1.838 263 H HN 0.722 nan 8.280 nan 0.000 0.550 264 E N 1.594 121.488 120.200 -0.509 0.000 2.409 264 E HA -0.022 4.359 4.350 0.052 0.000 0.198 264 E C 1.129 177.686 176.600 -0.073 0.000 1.024 264 E CA 0.868 57.120 56.400 -0.246 0.000 0.861 264 E CB 0.130 29.671 29.700 -0.265 0.000 0.788 264 E HN 0.640 nan 8.360 nan 0.000 0.521 265 G N 0.701 109.562 108.800 0.101 0.000 2.985 265 G HA2 0.083 4.074 3.960 0.052 0.000 0.209 265 G HA3 0.083 4.074 3.960 0.052 0.000 0.209 265 G C 0.177 175.176 174.900 0.165 0.000 1.165 265 G CA -0.241 45.000 45.100 0.234 0.000 0.776 265 G HN 0.069 nan 8.290 nan 0.000 0.541 266 L N 2.037 123.340 121.223 0.133 0.000 2.283 266 L HA 0.383 4.754 4.340 0.052 0.000 0.281 266 L C -0.982 175.909 176.870 0.036 0.000 1.033 266 L CA -2.591 52.291 54.840 0.070 0.000 0.848 266 L CB 1.736 43.825 42.059 0.050 0.000 1.226 266 L HN -0.106 nan 8.230 nan 0.000 0.429 267 P HA -0.094 nan 4.420 nan 0.000 0.218 267 P C -0.118 177.189 177.300 0.011 0.000 1.148 267 P CA 1.130 64.242 63.100 0.020 0.000 0.822 267 P CB 0.637 32.349 31.700 0.020 0.000 0.784 268 E N -0.229 119.969 120.200 -0.004 0.000 2.248 268 E HA 0.415 4.797 4.350 0.052 0.000 0.267 268 E C -2.600 173.954 176.600 -0.075 0.000 0.877 268 E CA -2.802 53.583 56.400 -0.026 0.000 0.759 268 E CB 1.217 30.903 29.700 -0.024 0.000 1.182 268 E HN 0.032 nan 8.360 nan 0.000 0.418 269 P HA 0.089 nan 4.420 nan 0.000 0.268 269 P C -0.050 177.088 177.300 -0.269 0.000 1.205 269 P CA 0.009 62.900 63.100 -0.349 0.000 0.771 269 P CB 0.528 31.802 31.700 -0.710 0.000 0.858 270 L N 1.924 122.991 121.223 -0.259 0.000 2.466 270 L HA 0.376 4.747 4.340 0.052 0.000 0.257 270 L C 0.553 177.307 176.870 -0.193 0.000 1.189 270 L CA 0.306 55.045 54.840 -0.168 0.000 0.813 270 L CB 0.404 42.394 42.059 -0.116 0.000 1.118 270 L HN 0.328 nan 8.230 nan 0.000 0.471 271 T N 2.655 117.136 114.554 -0.122 0.000 3.066 271 T HA 0.581 4.963 4.350 0.052 0.000 0.318 271 T C -0.714 173.949 174.700 -0.062 0.000 0.979 271 T CA -0.473 61.563 62.100 -0.106 0.000 1.025 271 T CB 0.996 69.819 68.868 -0.074 0.000 1.002 271 T HN 0.128 nan 8.240 nan 0.000 0.453 272 L N 2.589 123.767 121.223 -0.075 0.000 2.256 272 L HA 0.922 5.293 4.340 0.052 0.000 0.261 272 L C 0.063 176.953 176.870 0.033 0.000 1.022 272 L CA -1.152 53.681 54.840 -0.012 0.000 0.828 272 L CB 1.365 43.428 42.059 0.007 0.000 1.374 272 L HN 0.716 nan 8.230 nan 0.000 0.436 273 R N -1.145 119.433 120.500 0.130 0.000 2.728 273 R HA 0.306 4.677 4.340 0.052 0.000 0.274 273 R C -1.331 175.162 176.300 0.321 0.000 1.032 273 R CA -0.871 55.390 56.100 0.268 0.000 0.866 273 R CB 0.802 31.245 30.300 0.239 0.000 1.263 273 R HN 0.709 nan 8.270 nan 0.000 0.475 274 W N 0.000 121.430 121.300 0.217 0.000 2.388 274 W HA 0.000 4.690 4.660 0.049 0.000 0.303 274 W CA 0.000 57.442 57.345 0.161 0.000 1.226 274 W CB 0.000 29.572 29.460 0.186 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535