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 3c5z_1_F DATA FIRST_RESID 1 DATA SEQUENCE AVTQSPRSKV AVTGGKVTLS cHQTNNHDYM YWYRQDTGHG LRLIHYSYVA DATA SEQUENCE DSTEKGDIPD GYKASRPSQE NFSLILELAS LSQTAVYFcA SIDSSGNTLY DATA SEQUENCE FGEGSRLIVV EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVCTDP QPLKEQPALN DSRYALSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 V N 3.047 122.977 119.914 0.026 0.000 2.370 2 V HA 0.647 4.767 4.120 0.000 0.000 0.279 2 V C -0.083 176.069 176.094 0.096 0.000 1.029 2 V CA 0.739 63.061 62.300 0.037 0.000 0.870 2 V CB 0.750 32.600 31.823 0.044 0.000 0.984 2 V HN 1.504 nan 8.190 nan 0.000 0.451 3 T N 3.936 118.559 114.554 0.114 0.000 2.855 3 T HA 0.664 5.014 4.350 0.000 0.000 0.281 3 T C -0.509 174.288 174.700 0.161 0.000 1.007 3 T CA -0.668 61.518 62.100 0.142 0.000 1.009 3 T CB 1.801 70.756 68.868 0.145 0.000 0.983 3 T HN 0.781 nan 8.240 nan 0.000 0.455 4 Q N 1.016 120.914 119.800 0.163 0.000 2.297 4 Q HA 0.695 5.036 4.340 0.000 0.000 0.268 4 Q C -0.947 175.145 176.000 0.153 0.000 1.045 4 Q CA -1.109 54.807 55.803 0.189 0.000 0.861 4 Q CB 2.221 31.090 28.738 0.220 0.000 1.344 4 Q HN 0.774 nan 8.270 nan 0.000 0.452 5 S N 1.020 116.814 115.700 0.156 0.000 2.603 5 S HA 0.552 5.022 4.470 0.000 0.000 0.274 5 S C -2.805 171.838 174.600 0.072 0.000 1.168 5 S CA -1.193 57.066 58.200 0.098 0.000 0.963 5 S CB 1.305 64.555 63.200 0.084 0.000 1.078 5 S HN 0.260 nan 8.310 nan 0.000 0.477 6 P HA 0.514 nan 4.420 nan 0.000 0.278 6 P C 0.332 177.639 177.300 0.011 0.000 1.266 6 P CA -0.628 62.484 63.100 0.021 0.000 0.807 6 P CB 0.595 32.293 31.700 -0.003 0.000 1.094 7 R N 0.126 120.627 120.500 0.001 0.000 2.148 7 R HA 0.117 4.457 4.340 0.000 0.000 0.223 7 R C 0.379 176.598 176.300 -0.135 0.000 1.088 7 R CA 1.155 57.238 56.100 -0.029 0.000 0.985 7 R CB -0.277 30.024 30.300 0.002 0.000 0.880 7 R HN 0.527 nan 8.270 nan 0.000 0.451 8 S N -1.554 114.045 115.700 -0.168 0.000 2.595 8 S HA 0.547 5.017 4.470 0.000 0.000 0.270 8 S C -2.138 172.381 174.600 -0.136 0.000 1.145 8 S CA -0.883 57.173 58.200 -0.240 0.000 0.825 8 S CB 1.067 63.937 63.200 -0.550 0.000 1.107 8 S HN 0.102 nan 8.310 nan 0.000 0.461 9 K N 1.878 122.216 120.400 -0.104 0.000 2.579 9 K HA 0.566 4.886 4.320 0.000 0.000 0.257 9 K C -2.116 174.462 176.600 -0.037 0.000 0.950 9 K CA -0.498 55.758 56.287 -0.051 0.000 0.862 9 K CB 1.287 33.753 32.500 -0.056 0.000 1.317 9 K HN 0.523 nan 8.250 nan 0.000 0.436 10 V N 2.732 122.637 119.914 -0.015 0.000 2.617 10 V HA 0.941 5.061 4.120 0.000 0.000 0.298 10 V C -0.037 176.062 176.094 0.008 0.000 1.048 10 V CA -0.090 62.209 62.300 -0.001 0.000 0.964 10 V CB 1.196 33.022 31.823 0.005 0.000 1.004 10 V HN 0.944 nan 8.190 nan 0.000 0.466 11 A N 3.288 126.120 122.820 0.020 0.000 2.556 11 A HA 0.884 5.204 4.320 0.000 0.000 0.294 11 A C -0.974 176.634 177.584 0.041 0.000 1.091 11 A CA -0.607 51.441 52.037 0.018 0.000 0.704 11 A CB 1.877 20.871 19.000 -0.010 0.000 1.300 11 A HN 0.750 nan 8.150 nan 0.000 0.406 12 V N 0.330 120.267 119.914 0.038 0.000 2.617 12 V HA 0.516 4.636 4.120 0.000 0.000 0.298 12 V C 0.588 176.698 176.094 0.027 0.000 1.048 12 V CA -0.662 61.667 62.300 0.048 0.000 0.964 12 V CB 1.135 32.987 31.823 0.049 0.000 1.004 12 V HN 0.914 nan 8.190 nan 0.000 0.466 13 T N 2.771 117.344 114.554 0.032 0.000 2.933 13 T HA 0.369 4.719 4.350 0.000 0.000 0.306 13 T C 1.372 176.073 174.700 0.002 0.000 1.045 13 T CA 0.931 63.040 62.100 0.016 0.000 1.143 13 T CB 0.338 69.220 68.868 0.023 0.000 1.003 13 T HN 1.777 nan 8.240 nan 0.000 0.540 14 G N 2.063 110.854 108.800 -0.015 0.000 2.199 14 G HA2 -0.164 3.797 3.960 0.000 0.000 0.254 14 G HA3 -0.164 3.797 3.960 0.000 0.000 0.254 14 G C 0.491 175.376 174.900 -0.025 0.000 0.982 14 G CA -0.066 45.021 45.100 -0.021 0.000 0.632 14 G HN 1.177 nan 8.290 nan 0.000 0.529 15 G N -0.214 108.573 108.800 -0.021 0.000 2.539 15 G HA2 0.493 4.453 3.960 0.000 0.000 0.258 15 G HA3 0.493 4.453 3.960 0.000 0.000 0.258 15 G C -0.087 174.786 174.900 -0.045 0.000 1.202 15 G CA 0.302 45.387 45.100 -0.024 0.000 0.851 15 G HN 0.597 nan 8.290 nan 0.000 0.556 16 K N -0.010 120.363 120.400 -0.046 0.000 2.240 16 K HA 0.494 4.814 4.320 0.000 0.000 0.271 16 K C -0.163 176.393 176.600 -0.073 0.000 1.018 16 K CA -0.715 55.533 56.287 -0.064 0.000 0.874 16 K CB 1.255 33.722 32.500 -0.055 0.000 1.098 16 K HN 0.424 nan 8.250 nan 0.000 0.458 17 V N 0.536 120.389 119.914 -0.102 0.000 2.769 17 V HA 0.685 4.805 4.120 0.000 0.000 0.312 17 V C -0.760 175.246 176.094 -0.147 0.000 1.058 17 V CA -0.451 61.778 62.300 -0.119 0.000 0.952 17 V CB 1.900 33.636 31.823 -0.144 0.000 1.019 17 V HN 0.735 nan 8.190 nan 0.000 0.445 18 T N 5.190 119.660 114.554 -0.140 0.000 2.965 18 T HA 0.542 4.893 4.350 0.000 0.000 0.306 18 T C -0.606 174.001 174.700 -0.155 0.000 0.991 18 T CA -0.214 61.796 62.100 -0.150 0.000 1.001 18 T CB 0.791 69.601 68.868 -0.095 0.000 0.984 18 T HN 0.688 nan 8.240 nan 0.000 0.446 19 L N 2.834 123.909 121.223 -0.246 0.000 2.264 19 L HA 0.618 4.958 4.340 0.000 0.000 0.289 19 L C 0.591 177.437 176.870 -0.040 0.000 1.044 19 L CA -0.558 54.159 54.840 -0.205 0.000 0.807 19 L CB 1.379 43.148 42.059 -0.483 0.000 1.192 19 L HN 0.522 nan 8.230 nan 0.000 0.425 20 S N 2.597 118.361 115.700 0.106 0.000 2.593 20 S HA 0.597 5.068 4.470 0.000 0.000 0.297 20 S C -0.890 173.905 174.600 0.325 0.000 1.112 20 S CA -0.488 57.829 58.200 0.195 0.000 1.043 20 S CB 1.585 64.855 63.200 0.116 0.000 1.054 20 S HN 0.727 nan 8.310 nan 0.000 0.516 21 c N 3.748 122.550 118.600 0.336 0.000 2.481 21 c HA 0.685 5.255 4.570 0.000 0.000 0.324 21 c C -1.116 173.120 174.090 0.243 0.000 1.170 21 c CA -0.464 56.028 56.329 0.272 0.000 1.361 21 c CB 0.298 42.912 42.510 0.173 0.000 1.977 21 c HN 1.098 nan 8.230 nan 0.000 0.459 22 H N 3.375 122.502 119.070 0.096 0.000 2.469 22 H HA 0.612 5.168 4.556 0.000 0.000 0.342 22 H C -0.619 174.729 175.328 0.033 0.000 1.115 22 H CA 0.156 56.242 56.048 0.064 0.000 1.204 22 H CB 1.334 31.128 29.762 0.053 0.000 1.492 22 H HN 0.816 nan 8.280 nan 0.000 0.499 23 Q N 3.314 122.783 119.800 -0.551 0.000 2.356 23 Q HA 0.292 4.632 4.340 0.000 0.000 0.270 23 Q C -0.683 175.021 176.000 -0.493 0.000 1.058 23 Q CA -0.635 54.935 55.803 -0.389 0.000 0.802 23 Q CB 1.988 30.584 28.738 -0.237 0.000 1.303 23 Q HN 0.875 nan 8.270 nan 0.000 0.444 24 T N 1.673 116.039 114.554 -0.315 0.000 2.969 24 T HA 0.061 4.412 4.350 0.000 0.000 0.250 24 T C 1.042 175.590 174.700 -0.253 0.000 1.021 24 T CA -0.051 61.912 62.100 -0.229 0.000 1.003 24 T CB 0.177 68.980 68.868 -0.109 0.000 1.040 24 T HN 0.544 nan 8.240 nan 0.000 0.492 25 N N 2.863 121.333 118.700 -0.383 0.000 2.417 25 N HA -0.133 4.607 4.740 0.000 0.000 0.187 25 N C 0.582 175.787 175.510 -0.508 0.000 1.027 25 N CA 0.556 53.251 53.050 -0.593 0.000 0.891 25 N CB -0.442 37.337 38.487 -1.179 0.000 0.956 25 N HN 0.486 nan 8.380 nan 0.000 0.442 26 N N 0.673 119.174 118.700 -0.331 0.000 2.726 26 N HA -0.202 4.538 4.740 0.000 0.000 0.253 26 N C -1.359 174.171 175.510 0.033 0.000 1.059 26 N CA 0.525 53.497 53.050 -0.131 0.000 0.701 26 N CB -1.446 37.000 38.487 -0.069 0.000 0.899 26 N HN 0.543 nan 8.380 nan 0.000 0.548 27 H N -0.502 118.521 119.070 -0.079 0.000 2.616 27 H HA 0.219 4.775 4.556 0.000 0.000 0.353 27 H C 0.399 175.712 175.328 -0.025 0.000 1.170 27 H CA -1.075 54.953 56.048 -0.034 0.000 1.212 27 H CB 1.271 31.016 29.762 -0.028 0.000 1.653 27 H HN 0.122 nan 8.280 nan 0.000 0.537 28 D N 0.858 121.355 120.400 0.162 0.000 2.216 28 D HA -0.068 4.572 4.640 0.000 0.000 0.208 28 D C -0.223 176.013 176.300 -0.107 0.000 0.960 28 D CA 1.151 55.159 54.000 0.014 0.000 0.861 28 D CB 0.302 41.124 40.800 0.037 0.000 0.985 28 D HN 0.363 nan 8.370 nan 0.000 0.493 29 Y N 0.547 120.823 120.300 -0.039 0.000 2.350 29 Y HA 0.391 4.941 4.550 0.000 0.000 0.340 29 Y C 0.549 176.308 175.900 -0.236 0.000 1.006 29 Y CA -0.102 57.906 58.100 -0.154 0.000 1.166 29 Y CB 0.746 39.171 38.460 -0.057 0.000 1.168 29 Y HN -0.331 nan 8.280 nan 0.000 0.502 30 M N 4.261 123.612 119.600 -0.415 0.000 2.326 30 M HA 0.454 4.934 4.480 0.000 0.000 0.306 30 M C -1.539 174.485 176.300 -0.460 0.000 1.054 30 M CA -0.692 54.396 55.300 -0.353 0.000 0.922 30 M CB 1.961 34.303 32.600 -0.430 0.000 1.632 30 M HN 0.524 nan 8.290 nan 0.000 0.436 31 Y N -0.197 120.161 120.300 0.097 0.000 2.659 31 Y HA 0.593 5.143 4.550 0.000 0.000 0.333 31 Y C -1.194 174.826 175.900 0.200 0.000 1.064 31 Y CA -0.988 57.274 58.100 0.270 0.000 1.141 31 Y CB 1.383 39.992 38.460 0.247 0.000 1.316 31 Y HN 0.636 nan 8.280 nan 0.000 0.509 32 W N 1.085 122.688 121.300 0.505 0.000 2.756 32 W HA 0.552 5.213 4.660 0.000 0.000 0.333 32 W C -1.784 174.832 176.519 0.163 0.000 1.025 32 W CA -0.443 57.107 57.345 0.341 0.000 1.246 32 W CB 1.200 30.759 29.460 0.165 0.000 1.358 32 W HN 0.332 nan 8.180 nan 0.000 0.444 33 Y N 2.497 123.154 120.300 0.595 0.000 2.509 33 Y HA 0.556 5.107 4.550 0.000 0.000 0.341 33 Y C 0.287 176.371 175.900 0.307 0.000 1.038 33 Y CA -1.410 56.925 58.100 0.391 0.000 1.089 33 Y CB 1.849 40.539 38.460 0.382 0.000 1.241 33 Y HN 0.323 nan 8.280 nan 0.000 0.468 34 R N 1.990 122.628 120.500 0.229 0.000 2.514 34 R HA 0.551 4.891 4.340 0.000 0.000 0.301 34 R C -1.299 175.004 176.300 0.006 0.000 0.962 34 R CA -0.926 55.102 56.100 -0.120 0.000 0.882 34 R CB 1.855 31.938 30.300 -0.363 0.000 1.143 34 R HN 0.757 nan 8.270 nan 0.000 0.452 35 Q N 2.538 122.313 119.800 -0.040 0.000 2.316 35 Q HA 0.307 4.647 4.340 0.000 0.000 0.264 35 Q C -1.705 174.286 176.000 -0.016 0.000 0.987 35 Q CA -0.718 55.123 55.803 0.063 0.000 0.852 35 Q CB 1.757 30.638 28.738 0.238 0.000 1.287 35 Q HN 0.836 nan 8.270 nan 0.000 0.448 36 D N 1.582 122.001 120.400 0.032 0.000 2.931 36 D HA 0.158 4.798 4.640 0.000 0.000 0.215 36 D C -1.138 175.205 176.300 0.072 0.000 1.297 36 D CA -0.546 53.474 54.000 0.034 0.000 0.892 36 D CB 1.300 42.117 40.800 0.029 0.000 1.642 36 D HN 0.296 nan 8.370 nan 0.000 0.560 37 T N 1.164 115.746 114.554 0.047 0.000 2.849 37 T HA 0.389 4.739 4.350 0.000 0.000 0.289 37 T C 1.529 176.258 174.700 0.048 0.000 1.010 37 T CA 1.088 63.211 62.100 0.038 0.000 1.161 37 T CB 0.423 69.305 68.868 0.024 0.000 0.989 37 T HN 1.049 nan 8.240 nan 0.000 0.523 38 G N 2.084 110.892 108.800 0.014 0.000 2.159 38 G HA2 -0.201 3.759 3.960 0.000 0.000 0.227 38 G HA3 -0.201 3.759 3.960 0.000 0.000 0.227 38 G C 0.341 175.140 174.900 -0.168 0.000 0.986 38 G CA 0.117 45.185 45.100 -0.054 0.000 0.651 38 G HN 0.815 nan 8.290 nan 0.000 0.523 39 H N -1.125 117.951 119.070 0.011 0.000 3.770 39 H HA 0.298 4.854 4.556 0.000 0.000 0.264 39 H C 1.839 177.178 175.328 0.020 0.000 1.164 39 H CA 1.039 57.098 56.048 0.018 0.000 1.158 39 H CB 0.684 30.462 29.762 0.026 0.000 1.653 39 H HN 1.319 nan 8.280 nan 0.000 0.795 40 G N 1.958 110.817 108.800 0.099 0.000 2.622 40 G HA2 -0.336 3.624 3.960 0.000 0.000 0.307 40 G HA3 -0.336 3.624 3.960 0.000 0.000 0.307 40 G C -0.140 174.809 174.900 0.082 0.000 1.226 40 G CA 0.481 45.612 45.100 0.051 0.000 0.997 40 G HN 0.169 nan 8.290 nan 0.000 0.551 41 L N 0.851 122.124 121.223 0.084 0.000 2.325 41 L HA 0.664 5.004 4.340 0.000 0.000 0.281 41 L C 0.578 177.625 176.870 0.294 0.000 1.004 41 L CA -0.514 54.428 54.840 0.170 0.000 0.823 41 L CB 1.918 44.003 42.059 0.043 0.000 1.236 41 L HN 0.517 nan 8.230 nan 0.000 0.415 42 R N 2.550 123.233 120.500 0.305 0.000 2.637 42 R HA 0.555 4.895 4.340 0.000 0.000 0.291 42 R C -1.136 175.251 176.300 0.146 0.000 0.963 42 R CA -1.107 55.125 56.100 0.219 0.000 0.901 42 R CB 2.437 32.788 30.300 0.085 0.000 1.160 42 R HN 0.322 nan 8.270 nan 0.000 0.457 43 L N 3.766 124.962 121.223 -0.045 0.000 2.319 43 L HA 0.234 4.574 4.340 0.000 0.000 0.280 43 L C 0.474 177.249 176.870 -0.158 0.000 1.099 43 L CA 0.548 55.176 54.840 -0.354 0.000 0.828 43 L CB 0.673 42.501 42.059 -0.385 0.000 1.150 43 L HN 0.725 nan 8.230 nan 0.000 0.442 44 I N 2.836 123.326 120.570 -0.134 0.000 2.512 44 I HA 0.112 4.283 4.170 0.000 0.000 0.247 44 I C 0.052 175.971 176.117 -0.330 0.000 1.094 44 I CA 0.082 61.249 61.300 -0.222 0.000 1.427 44 I CB 0.021 37.850 38.000 -0.285 0.000 1.149 44 I HN 0.615 nan 8.210 nan 0.000 0.438 45 H N -1.694 117.501 119.070 0.207 0.000 3.017 45 H HA 0.494 5.050 4.556 0.000 0.000 0.346 45 H C -1.534 174.104 175.328 0.517 0.000 1.286 45 H CA -0.615 55.618 56.048 0.308 0.000 1.120 45 H CB 2.147 32.068 29.762 0.266 0.000 1.860 45 H HN 0.061 nan 8.280 nan 0.000 0.542 46 Y N -1.176 119.375 120.300 0.418 0.000 2.609 46 Y HA 0.740 5.290 4.550 0.000 0.000 0.336 46 Y C -1.353 174.506 175.900 -0.068 0.000 1.129 46 Y CA -0.924 57.250 58.100 0.123 0.000 1.040 46 Y CB 1.793 40.265 38.460 0.019 0.000 1.310 46 Y HN 0.590 nan 8.280 nan 0.000 0.460 47 S N 1.335 116.797 115.700 -0.397 0.000 2.536 47 S HA 0.465 4.935 4.470 0.000 0.000 0.271 47 S C -1.129 173.193 174.600 -0.463 0.000 1.134 47 S CA -0.298 57.607 58.200 -0.492 0.000 0.897 47 S CB 0.723 63.500 63.200 -0.705 0.000 1.094 47 S HN 1.070 nan 8.310 nan 0.000 0.473 48 Y N 2.757 122.706 120.300 -0.585 0.000 2.426 48 Y HA 0.581 5.131 4.550 0.000 0.000 0.249 48 Y C -0.056 175.523 175.900 -0.535 0.000 1.103 48 Y CA -0.130 57.437 58.100 -0.887 0.000 1.256 48 Y CB -0.361 37.362 38.460 -1.228 0.000 1.208 48 Y HN 0.441 nan 8.280 nan 0.000 0.519 49 V N -1.569 117.805 119.914 -0.900 0.000 2.735 49 V HA 0.854 4.974 4.120 0.000 0.000 0.310 49 V C 1.079 176.926 176.094 -0.412 0.000 1.061 49 V CA -0.795 61.141 62.300 -0.605 0.000 0.913 49 V CB 1.301 32.717 31.823 -0.677 0.000 1.005 49 V HN 0.149 nan 8.190 nan 0.000 0.428 50 A N 0.958 123.619 122.820 -0.264 0.000 2.285 50 A HA -0.079 4.241 4.320 0.000 0.000 0.214 50 A C 1.146 178.641 177.584 -0.149 0.000 1.188 50 A CA 1.910 53.841 52.037 -0.177 0.000 0.707 50 A CB -0.591 18.338 19.000 -0.118 0.000 0.771 50 A HN 0.957 nan 8.150 nan 0.000 0.488 51 D N -2.049 118.239 120.400 -0.187 0.000 2.516 51 D HA 0.179 4.819 4.640 0.000 0.000 0.241 51 D C -0.219 175.993 176.300 -0.146 0.000 1.246 51 D CA 0.242 54.161 54.000 -0.134 0.000 0.808 51 D CB 0.669 41.405 40.800 -0.107 0.000 1.147 51 D HN 0.270 nan 8.370 nan 0.000 0.527 52 S N -0.530 115.033 115.700 -0.227 0.000 2.715 52 S HA 0.785 5.255 4.470 0.000 0.000 0.307 52 S C 0.011 174.485 174.600 -0.210 0.000 1.119 52 S CA -0.500 57.572 58.200 -0.213 0.000 0.937 52 S CB 2.362 65.400 63.200 -0.271 0.000 1.150 52 S HN 0.182 nan 8.310 nan 0.000 0.521 53 T N -0.909 113.554 114.554 -0.151 0.000 2.816 53 T HA 0.793 5.143 4.350 0.000 0.000 0.299 53 T C -1.612 173.005 174.700 -0.138 0.000 1.230 53 T CA -0.769 61.265 62.100 -0.111 0.000 1.007 53 T CB 2.049 70.926 68.868 0.015 0.000 1.289 53 T HN 0.442 nan 8.240 nan 0.000 0.508 54 E N 0.289 120.372 120.200 -0.195 0.000 2.343 54 E HA 0.433 4.783 4.350 0.000 0.000 0.278 54 E C -1.259 175.360 176.600 0.032 0.000 0.910 54 E CA -0.873 55.391 56.400 -0.226 0.000 0.757 54 E CB 1.777 31.052 29.700 -0.708 0.000 1.218 54 E HN 0.779 nan 8.360 nan 0.000 0.435 55 K N 1.449 121.936 120.400 0.144 0.000 2.237 55 K HA 0.633 4.953 4.320 0.000 0.000 0.270 55 K C 0.536 177.221 176.600 0.141 0.000 1.015 55 K CA -0.499 55.848 56.287 0.100 0.000 0.949 55 K CB 1.333 33.876 32.500 0.072 0.000 0.976 55 K HN 0.476 nan 8.250 nan 0.000 0.472 56 G N 1.199 110.014 108.800 0.025 0.000 3.182 56 G HA2 0.000 3.961 3.960 0.000 0.000 0.167 56 G HA3 0.000 3.961 3.960 0.000 0.000 0.167 56 G C 0.019 174.935 174.900 0.027 0.000 1.537 56 G CA -0.229 44.921 45.100 0.083 0.000 1.046 56 G HN 0.676 nan 8.290 nan 0.000 0.580 57 D N 0.017 120.419 120.400 0.003 0.000 2.240 57 D HA -0.000 4.640 4.640 0.000 0.000 0.206 57 D C 1.353 177.656 176.300 0.004 0.000 0.963 57 D CA 0.828 54.838 54.000 0.015 0.000 0.863 57 D CB 0.401 41.217 40.800 0.028 0.000 0.973 57 D HN 0.415 nan 8.370 nan 0.000 0.501 58 I N -2.089 118.467 120.570 -0.024 0.000 2.948 58 I HA 0.283 4.453 4.170 0.000 0.000 0.308 58 I C -2.381 173.739 176.117 0.005 0.000 1.478 58 I CA -1.579 59.725 61.300 0.007 0.000 0.843 58 I CB 1.889 39.901 38.000 0.019 0.000 2.100 58 I HN -0.334 nan 8.210 nan 0.000 0.625 59 P HA 0.024 nan 4.420 nan 0.000 0.236 59 P C -0.196 177.232 177.300 0.213 0.000 1.177 59 P CA 0.356 63.387 63.100 -0.116 0.000 0.773 59 P CB -0.035 31.482 31.700 -0.305 0.000 0.878 60 D N 0.990 121.492 120.400 0.170 0.000 2.426 60 D HA 0.329 4.969 4.640 0.000 0.000 0.261 60 D C 1.475 177.842 176.300 0.112 0.000 1.245 60 D CA 1.360 55.440 54.000 0.133 0.000 0.917 60 D CB -0.645 40.203 40.800 0.079 0.000 1.123 60 D HN 0.183 nan 8.370 nan 0.000 0.508 61 G N 1.320 110.131 108.800 0.018 0.000 2.154 61 G HA2 -0.210 3.750 3.960 0.000 0.000 0.186 61 G HA3 -0.210 3.750 3.960 0.000 0.000 0.186 61 G C -0.485 174.160 174.900 -0.425 0.000 1.000 61 G CA -0.593 44.356 45.100 -0.252 0.000 0.664 61 G HN 0.437 nan 8.290 nan 0.000 0.513 62 Y N -0.650 119.693 120.300 0.071 0.000 2.588 62 Y HA 0.783 5.333 4.550 0.000 0.000 0.343 62 Y C 0.022 175.968 175.900 0.076 0.000 1.065 62 Y CA -1.284 56.854 58.100 0.063 0.000 1.038 62 Y CB 1.650 40.175 38.460 0.109 0.000 1.297 62 Y HN -0.080 nan 8.280 nan 0.000 0.467 63 K N 1.164 121.594 120.400 0.049 0.000 2.426 63 K HA 0.899 5.219 4.320 0.000 0.000 0.251 63 K C -1.212 175.195 176.600 -0.322 0.000 0.941 63 K CA -0.885 55.294 56.287 -0.180 0.000 0.808 63 K CB 2.726 35.158 32.500 -0.113 0.000 1.265 63 K HN 0.790 nan 8.250 nan 0.000 0.432 64 A N 0.614 123.166 122.820 -0.447 0.000 2.384 64 A HA 0.748 5.068 4.320 0.000 0.000 0.312 64 A C -0.960 176.549 177.584 -0.124 0.000 1.113 64 A CA -0.641 51.197 52.037 -0.332 0.000 0.779 64 A CB 1.734 20.548 19.000 -0.310 0.000 1.307 64 A HN 0.500 nan 8.150 nan 0.000 0.436 65 S N -0.280 115.399 115.700 -0.035 0.000 2.619 65 S HA 0.568 5.038 4.470 0.000 0.000 0.280 65 S C -0.946 173.799 174.600 0.241 0.000 1.150 65 S CA -0.545 57.697 58.200 0.069 0.000 0.978 65 S CB 1.091 64.296 63.200 0.007 0.000 1.041 65 S HN 0.748 nan 8.310 nan 0.000 0.485 66 R N 5.711 126.341 120.500 0.218 0.000 3.050 66 R HA 0.437 4.777 4.340 0.000 0.000 0.275 66 R C -1.676 174.658 176.300 0.057 0.000 1.373 66 R CA -2.185 54.027 56.100 0.187 0.000 1.612 66 R CB 0.481 30.788 30.300 0.011 0.000 1.218 66 R HN 0.458 nan 8.270 nan 0.000 0.621 67 P HA -0.158 nan 4.420 nan 0.000 0.215 67 P C -0.193 177.114 177.300 0.012 0.000 1.153 67 P CA 1.169 64.287 63.100 0.030 0.000 0.853 67 P CB 0.374 32.100 31.700 0.042 0.000 0.788 68 S N -0.947 114.768 115.700 0.024 0.000 2.874 68 S HA 0.359 4.829 4.470 0.000 0.000 0.318 68 S C 0.761 175.345 174.600 -0.025 0.000 1.109 68 S CA -0.500 57.701 58.200 0.002 0.000 0.878 68 S CB 1.008 64.225 63.200 0.028 0.000 1.307 68 S HN 0.057 nan 8.310 nan 0.000 0.592 69 Q N 0.012 119.788 119.800 -0.041 0.000 2.280 69 Q HA 0.281 4.621 4.340 0.000 0.000 0.201 69 Q C 0.741 176.696 176.000 -0.076 0.000 0.890 69 Q CA 0.410 56.167 55.803 -0.077 0.000 0.947 69 Q CB 0.013 28.705 28.738 -0.076 0.000 1.081 69 Q HN 0.750 nan 8.270 nan 0.000 0.502 70 E N -0.899 119.272 120.200 -0.050 0.000 2.606 70 E HA 0.175 4.525 4.350 0.000 0.000 0.224 70 E C -0.501 176.081 176.600 -0.029 0.000 0.930 70 E CA -0.176 56.156 56.400 -0.113 0.000 1.125 70 E CB 0.213 29.797 29.700 -0.193 0.000 1.123 70 E HN 0.162 nan 8.360 nan 0.000 0.522 71 N N 0.913 119.668 118.700 0.090 0.000 2.399 71 N HA 0.303 5.043 4.740 0.000 0.000 0.280 71 N C -1.940 173.731 175.510 0.269 0.000 1.008 71 N CA -0.409 52.758 53.050 0.195 0.000 0.894 71 N CB 1.388 39.992 38.487 0.196 0.000 1.273 71 N HN -0.026 nan 8.380 nan 0.000 0.486 72 F N 1.593 121.607 119.950 0.108 0.000 2.496 72 F HA 0.396 4.923 4.527 0.000 0.000 0.341 72 F C -0.436 175.575 175.800 0.352 0.000 1.134 72 F CA -0.870 57.226 58.000 0.160 0.000 0.968 72 F CB 1.080 40.127 39.000 0.078 0.000 1.205 72 F HN 0.121 nan 8.300 nan 0.000 0.436 73 S N 5.776 121.531 115.700 0.092 0.000 2.489 73 S HA 0.664 5.134 4.470 0.000 0.000 0.291 73 S C -1.245 173.170 174.600 -0.307 0.000 1.151 73 S CA -0.522 57.660 58.200 -0.029 0.000 1.082 73 S CB 1.525 64.715 63.200 -0.017 0.000 1.019 73 S HN 0.597 nan 8.310 nan 0.000 0.492 74 L N 4.672 125.614 121.223 -0.469 0.000 2.305 74 L HA 0.677 5.017 4.340 0.000 0.000 0.284 74 L C -1.619 174.983 176.870 -0.447 0.000 1.013 74 L CA -0.257 54.140 54.840 -0.738 0.000 0.819 74 L CB 0.636 41.739 42.059 -1.592 0.000 1.227 74 L HN 0.489 nan 8.230 nan 0.000 0.417 75 I N 5.840 126.238 120.570 -0.287 0.000 2.474 75 I HA 0.431 4.601 4.170 0.000 0.000 0.294 75 I C -1.002 175.029 176.117 -0.142 0.000 1.005 75 I CA -0.418 60.763 61.300 -0.198 0.000 1.113 75 I CB 1.816 39.729 38.000 -0.146 0.000 1.289 75 I HN 0.331 nan 8.210 nan 0.000 0.436 76 L N 6.057 127.181 121.223 -0.164 0.000 2.337 76 L HA 0.421 4.761 4.340 0.000 0.000 0.269 76 L C 1.307 178.090 176.870 -0.144 0.000 1.018 76 L CA -0.087 54.644 54.840 -0.182 0.000 0.876 76 L CB 0.811 42.734 42.059 -0.228 0.000 1.236 76 L HN 0.479 nan 8.230 nan 0.000 0.436 77 E N 2.623 122.750 120.200 -0.122 0.000 2.118 77 E HA -0.044 4.306 4.350 0.000 0.000 0.195 77 E C 0.076 176.625 176.600 -0.084 0.000 0.992 77 E CA 1.302 57.647 56.400 -0.091 0.000 0.804 77 E CB 0.119 29.774 29.700 -0.074 0.000 0.741 77 E HN 0.420 nan 8.360 nan 0.000 0.458 78 L N 0.258 121.420 121.223 -0.100 0.000 2.518 78 L HA 0.401 4.741 4.340 0.000 0.000 0.262 78 L C -0.385 176.427 176.870 -0.098 0.000 0.982 78 L CA -0.821 53.970 54.840 -0.082 0.000 0.873 78 L CB 1.813 43.833 42.059 -0.066 0.000 1.198 78 L HN -0.183 nan 8.230 nan 0.000 0.427 79 A N 2.041 124.811 122.820 -0.083 0.000 2.555 79 A HA 0.412 4.732 4.320 0.000 0.000 0.233 79 A C 0.356 177.905 177.584 -0.058 0.000 1.060 79 A CA 0.485 52.476 52.037 -0.077 0.000 0.759 79 A CB 0.543 19.515 19.000 -0.047 0.000 0.995 79 A HN 0.619 nan 8.150 nan 0.000 0.506 80 S N 0.835 116.503 115.700 -0.053 0.000 2.549 80 S HA 0.498 4.968 4.470 0.000 0.000 0.280 80 S C 0.781 175.383 174.600 0.004 0.000 1.109 80 S CA -0.745 57.437 58.200 -0.029 0.000 0.905 80 S CB 0.842 64.010 63.200 -0.053 0.000 1.081 80 S HN 0.601 nan 8.310 nan 0.000 0.477 81 L N 2.932 124.169 121.223 0.023 0.000 2.191 81 L HA -0.039 4.301 4.340 0.000 0.000 0.212 81 L C 2.450 179.349 176.870 0.049 0.000 1.103 81 L CA 1.535 56.403 54.840 0.047 0.000 0.769 81 L CB -0.646 41.447 42.059 0.057 0.000 0.908 81 L HN 0.843 nan 8.230 nan 0.000 0.438 82 S N -1.455 114.267 115.700 0.037 0.000 2.603 82 S HA -0.070 4.400 4.470 0.000 0.000 0.220 82 S C 1.474 176.111 174.600 0.062 0.000 0.967 82 S CA 0.135 58.361 58.200 0.043 0.000 0.920 82 S CB -0.037 63.182 63.200 0.031 0.000 0.773 82 S HN 0.508 nan 8.310 nan 0.000 0.529 83 Q N 1.016 120.856 119.800 0.067 0.000 2.280 83 Q HA 0.167 4.507 4.340 0.000 0.000 0.201 83 Q C -0.451 175.668 176.000 0.199 0.000 0.890 83 Q CA -0.016 55.875 55.803 0.146 0.000 0.947 83 Q CB 0.423 29.194 28.738 0.055 0.000 1.081 83 Q HN 0.396 nan 8.270 nan 0.000 0.502 84 T N 1.765 116.388 114.554 0.115 0.000 2.769 84 T HA 0.438 4.788 4.350 0.000 0.000 0.293 84 T C -0.178 174.558 174.700 0.060 0.000 0.931 84 T CA 0.054 62.210 62.100 0.093 0.000 1.139 84 T CB 0.669 69.570 68.868 0.055 0.000 0.881 84 T HN 0.325 nan 8.240 nan 0.000 0.532 85 A N 3.302 126.154 122.820 0.053 0.000 2.457 85 A HA 0.680 5.000 4.320 0.000 0.000 0.305 85 A C -1.575 175.909 177.584 -0.166 0.000 1.110 85 A CA -0.757 51.213 52.037 -0.112 0.000 0.616 85 A CB 0.767 19.600 19.000 -0.278 0.000 1.371 85 A HN 0.532 nan 8.150 nan 0.000 0.525 86 V N 0.738 120.466 119.914 -0.309 0.000 2.384 86 V HA 0.525 4.645 4.120 0.000 0.000 0.287 86 V C -1.455 174.352 176.094 -0.478 0.000 1.020 86 V CA -0.300 61.809 62.300 -0.319 0.000 0.850 86 V CB 0.786 32.423 31.823 -0.310 0.000 0.987 86 V HN 0.637 nan 8.190 nan 0.000 0.436 87 Y N 4.373 124.541 120.300 -0.220 0.000 2.328 87 Y HA 0.655 5.205 4.550 0.000 0.000 0.337 87 Y C -0.313 175.615 175.900 0.047 0.000 1.008 87 Y CA -0.682 57.426 58.100 0.013 0.000 1.129 87 Y CB 1.248 39.717 38.460 0.015 0.000 1.185 87 Y HN 0.502 nan 8.280 nan 0.000 0.476 88 F N 2.229 122.536 119.950 0.594 0.000 2.469 88 F HA 0.508 5.035 4.527 0.000 0.000 0.332 88 F C -0.036 176.001 175.800 0.395 0.000 1.103 88 F CA -1.088 57.205 58.000 0.489 0.000 0.979 88 F CB 1.254 40.498 39.000 0.406 0.000 1.137 88 F HN 0.459 nan 8.300 nan 0.000 0.463 89 c N 3.440 122.139 118.600 0.165 0.000 2.376 89 c HA 0.974 5.544 4.570 0.000 0.000 0.335 89 c C -0.239 173.810 174.090 -0.069 0.000 1.229 89 c CA -0.060 55.979 56.329 -0.482 0.000 1.867 89 c CB -0.331 41.535 42.510 -1.073 0.000 2.319 89 c HN 1.011 nan 8.230 nan 0.000 0.515 90 A N 3.537 126.300 122.820 -0.094 0.000 2.583 90 A HA 0.983 5.303 4.320 0.000 0.000 0.289 90 A C -0.556 177.077 177.584 0.081 0.000 1.151 90 A CA 0.079 52.022 52.037 -0.157 0.000 0.695 90 A CB 1.479 20.010 19.000 -0.782 0.000 1.290 90 A HN 1.932 nan 8.150 nan 0.000 0.419 91 S N -0.963 114.816 115.700 0.132 0.000 2.607 91 S HA 0.877 5.348 4.470 0.000 0.000 0.273 91 S C -1.113 173.708 174.600 0.368 0.000 1.148 91 S CA -0.556 57.822 58.200 0.297 0.000 0.833 91 S CB 1.176 64.520 63.200 0.240 0.000 1.130 91 S HN 0.935 nan 8.310 nan 0.000 0.470 92 I N 0.943 121.708 120.570 0.324 0.000 2.827 92 I HA 0.353 4.523 4.170 0.000 0.000 0.298 92 I C -1.349 174.601 176.117 -0.278 0.000 1.235 92 I CA -0.632 60.696 61.300 0.046 0.000 1.021 92 I CB 2.268 40.314 38.000 0.078 0.000 1.259 92 I HN 0.789 nan 8.210 nan 0.000 0.427 93 D N 3.030 123.067 120.400 -0.604 0.000 2.312 93 D HA 0.065 4.705 4.640 0.000 0.000 0.252 93 D C 1.190 177.372 176.300 -0.196 0.000 1.150 93 D CA 0.074 53.772 54.000 -0.504 0.000 0.870 93 D CB 1.557 42.075 40.800 -0.470 0.000 1.153 93 D HN 0.675 nan 8.370 nan 0.000 0.457 94 S N 2.373 118.062 115.700 -0.019 0.000 2.423 94 S HA -0.182 4.288 4.470 0.000 0.000 0.238 94 S C 1.537 176.093 174.600 -0.073 0.000 1.028 94 S CA 0.981 59.188 58.200 0.013 0.000 1.000 94 S CB -0.046 63.308 63.200 0.257 0.000 0.797 94 S HN 0.363 nan 8.310 nan 0.000 0.487 95 S N 0.833 116.494 115.700 -0.065 0.000 2.575 95 S HA 0.449 4.919 4.470 0.000 0.000 0.215 95 S C 1.021 175.573 174.600 -0.079 0.000 0.966 95 S CA 0.066 58.232 58.200 -0.058 0.000 0.911 95 S CB 0.349 63.530 63.200 -0.032 0.000 0.780 95 S HN 0.795 nan 8.310 nan 0.000 0.514 96 G N 2.037 110.768 108.800 -0.115 0.000 3.122 96 G HA2 0.500 4.460 3.960 0.000 0.000 0.180 96 G HA3 0.500 4.460 3.960 0.000 0.000 0.180 96 G C -0.319 174.504 174.900 -0.128 0.000 1.279 96 G CA -0.527 44.512 45.100 -0.101 0.000 0.987 96 G HN 0.365 nan 8.290 nan 0.000 0.589 97 N N -1.742 116.896 118.700 -0.104 0.000 2.170 97 N HA 0.115 4.855 4.740 0.000 0.000 0.230 97 N C -0.642 174.807 175.510 -0.102 0.000 1.402 97 N CA -0.235 52.743 53.050 -0.121 0.000 0.830 97 N CB 0.222 38.641 38.487 -0.113 0.000 1.259 97 N HN 0.298 nan 8.380 nan 0.000 0.532 98 T N 1.447 115.966 114.554 -0.058 0.000 2.794 98 T HA 0.490 4.840 4.350 0.000 0.000 0.280 98 T C 0.015 174.692 174.700 -0.038 0.000 0.987 98 T CA -0.453 61.607 62.100 -0.067 0.000 0.993 98 T CB 1.427 70.274 68.868 -0.036 0.000 0.939 98 T HN 0.103 nan 8.240 nan 0.000 0.449 99 L N 3.166 124.288 121.223 -0.169 0.000 2.375 99 L HA 0.445 4.785 4.340 0.000 0.000 0.271 99 L C -0.953 175.743 176.870 -0.290 0.000 1.107 99 L CA -0.683 54.023 54.840 -0.224 0.000 0.806 99 L CB 0.605 42.380 42.059 -0.474 0.000 1.146 99 L HN 0.654 nan 8.230 nan 0.000 0.447 100 Y N 2.263 122.449 120.300 -0.189 0.000 2.426 100 Y HA 0.386 4.936 4.550 0.000 0.000 0.325 100 Y C -0.288 175.547 175.900 -0.108 0.000 0.989 100 Y CA -0.613 57.463 58.100 -0.040 0.000 1.284 100 Y CB 0.857 39.342 38.460 0.042 0.000 1.104 100 Y HN 0.252 nan 8.280 nan 0.000 0.481 101 F N 0.772 120.749 119.950 0.045 0.000 2.362 101 F HA 0.699 5.226 4.527 0.000 0.000 0.311 101 F C 1.235 177.096 175.800 0.102 0.000 1.161 101 F CA -0.344 57.683 58.000 0.045 0.000 1.085 101 F CB 0.580 39.525 39.000 -0.093 0.000 1.311 101 F HN 0.472 nan 8.300 nan 0.000 0.524 102 G N -0.376 108.660 108.800 0.392 0.000 2.671 102 G HA2 0.303 4.263 3.960 0.000 0.000 0.275 102 G HA3 0.303 4.263 3.960 0.000 0.000 0.275 102 G C 0.204 175.318 174.900 0.356 0.000 1.368 102 G CA -0.450 44.828 45.100 0.297 0.000 1.044 102 G HN 0.647 nan 8.290 nan 0.000 0.543 103 E N -0.887 119.479 120.200 0.277 0.000 2.152 103 E HA 0.266 4.616 4.350 0.000 0.000 0.192 103 E C 1.125 177.928 176.600 0.339 0.000 0.983 103 E CA 0.864 57.424 56.400 0.268 0.000 0.818 103 E CB 0.066 29.867 29.700 0.168 0.000 0.758 103 E HN 0.862 nan 8.360 nan 0.000 0.467 104 G N -0.133 108.794 108.800 0.212 0.000 2.484 104 G HA2 -0.085 3.875 3.960 0.000 0.000 0.685 104 G HA3 -0.085 3.875 3.960 0.000 0.000 0.685 104 G C -0.751 174.078 174.900 -0.119 0.000 1.294 104 G CA -0.597 44.374 45.100 -0.214 0.000 0.879 104 G HN 0.003 nan 8.290 nan 0.000 0.646 105 S N 0.282 115.891 115.700 -0.153 0.000 2.664 105 S HA 0.463 4.933 4.470 0.000 0.000 0.262 105 S C 0.308 174.864 174.600 -0.074 0.000 1.229 105 S CA -0.680 57.491 58.200 -0.049 0.000 1.151 105 S CB 1.235 64.472 63.200 0.062 0.000 1.054 105 S HN 0.784 nan 8.310 nan 0.000 0.483 106 R N 2.372 122.765 120.500 -0.179 0.000 2.537 106 R HA 0.393 4.733 4.340 0.000 0.000 0.280 106 R C -0.929 175.304 176.300 -0.112 0.000 1.058 106 R CA -0.241 55.736 56.100 -0.206 0.000 1.057 106 R CB 0.281 30.316 30.300 -0.443 0.000 0.973 106 R HN 0.449 nan 8.270 nan 0.000 0.438 107 L N 6.343 127.556 121.223 -0.017 0.000 2.404 107 L HA 0.489 4.829 4.340 0.000 0.000 0.272 107 L C -1.469 175.409 176.870 0.014 0.000 0.980 107 L CA -0.307 54.539 54.840 0.010 0.000 0.836 107 L CB 1.635 43.734 42.059 0.067 0.000 1.238 107 L HN 0.600 nan 8.230 nan 0.000 0.408 108 I N 5.492 126.056 120.570 -0.010 0.000 2.404 108 I HA 0.499 4.669 4.170 0.000 0.000 0.293 108 I C -0.729 175.403 176.117 0.025 0.000 0.992 108 I CA -1.005 60.296 61.300 0.001 0.000 1.149 108 I CB 2.051 40.037 38.000 -0.023 0.000 1.315 108 I HN 0.263 nan 8.210 nan 0.000 0.446 109 V N 6.934 126.875 119.914 0.045 0.000 2.334 109 V HA 0.318 4.438 4.120 0.000 0.000 0.281 109 V C 0.153 176.306 176.094 0.097 0.000 1.016 109 V CA -0.644 61.690 62.300 0.057 0.000 0.832 109 V CB 1.536 33.386 31.823 0.045 0.000 0.999 109 V HN 0.538 nan 8.190 nan 0.000 0.439 110 V N 1.966 121.955 119.914 0.124 0.000 2.966 110 V HA 0.568 4.688 4.120 0.000 0.000 0.317 110 V C 0.875 177.058 176.094 0.148 0.000 1.070 110 V CA -0.380 62.037 62.300 0.195 0.000 1.008 110 V CB 1.639 33.623 31.823 0.268 0.000 1.070 110 V HN 0.752 nan 8.190 nan 0.000 0.457 111 E N 0.643 120.936 120.200 0.156 0.000 2.021 111 E HA 0.015 4.365 4.350 0.000 0.000 0.189 111 E C -0.369 176.285 176.600 0.090 0.000 0.980 111 E CA 1.242 57.704 56.400 0.102 0.000 0.803 111 E CB 0.111 29.863 29.700 0.087 0.000 0.766 111 E HN 0.843 nan 8.360 nan 0.000 0.449 112 D N 0.500 120.962 120.400 0.104 0.000 2.481 112 D HA 0.155 4.796 4.640 0.000 0.000 0.246 112 D C 0.777 177.163 176.300 0.143 0.000 1.109 112 D CA -0.178 53.876 54.000 0.089 0.000 0.845 112 D CB 2.000 42.828 40.800 0.048 0.000 1.160 112 D HN 0.002 nan 8.370 nan 0.000 0.534 113 L N 1.062 122.385 121.223 0.166 0.000 2.450 113 L HA -0.197 4.144 4.340 0.000 0.000 0.225 113 L C 1.691 178.810 176.870 0.416 0.000 1.145 113 L CA 1.030 56.030 54.840 0.265 0.000 0.801 113 L CB -0.300 41.931 42.059 0.286 0.000 0.924 113 L HN 0.036 nan 8.230 nan 0.000 0.447 114 K N 0.040 120.578 120.400 0.230 0.000 2.555 114 K HA -0.044 4.277 4.320 0.000 0.000 0.193 114 K C 1.239 177.919 176.600 0.132 0.000 1.032 114 K CA 0.642 57.006 56.287 0.128 0.000 1.004 114 K CB -0.213 32.203 32.500 -0.139 0.000 0.804 114 K HN 0.473 nan 8.250 nan 0.000 0.496 115 N N -1.123 117.662 118.700 0.141 0.000 2.510 115 N HA 0.036 4.776 4.740 0.000 0.000 0.186 115 N C -0.656 174.935 175.510 0.135 0.000 1.051 115 N CA -0.200 52.916 53.050 0.110 0.000 0.877 115 N CB 0.603 39.157 38.487 0.111 0.000 1.183 115 N HN -0.207 nan 8.380 nan 0.000 0.443 116 V N 2.620 122.701 119.914 0.278 0.000 2.717 116 V HA -0.205 3.915 4.120 0.000 0.000 0.302 116 V C -0.639 175.543 176.094 0.145 0.000 1.097 116 V CA 1.136 63.679 62.300 0.407 0.000 1.262 116 V CB -0.738 31.276 31.823 0.318 0.000 0.846 116 V HN 0.121 nan 8.190 nan 0.000 0.485 117 F N 6.412 126.582 119.950 0.366 0.000 2.518 117 F HA 0.514 5.041 4.527 0.000 0.000 0.323 117 F C -2.062 173.552 175.800 -0.309 0.000 1.129 117 F CA -2.564 55.489 58.000 0.088 0.000 0.920 117 F CB 2.261 41.340 39.000 0.131 0.000 1.160 117 F HN 0.329 nan 8.300 nan 0.000 0.440 118 P HA 0.119 nan 4.420 nan 0.000 0.269 118 P C -2.551 174.518 177.300 -0.385 0.000 1.209 118 P CA -0.871 61.739 63.100 -0.816 0.000 0.776 118 P CB 0.132 31.608 31.700 -0.373 0.000 0.876 119 P HA 0.215 nan 4.420 nan 0.000 0.277 119 P C -0.789 176.486 177.300 -0.042 0.000 1.240 119 P CA -0.128 62.932 63.100 -0.067 0.000 0.798 119 P CB 0.771 32.337 31.700 -0.224 0.000 0.979 120 E N 1.230 121.461 120.200 0.051 0.000 2.133 120 E HA 0.378 4.728 4.350 0.000 0.000 0.274 120 E C -1.095 175.525 176.600 0.033 0.000 0.930 120 E CA -0.750 55.664 56.400 0.024 0.000 0.770 120 E CB 0.856 30.581 29.700 0.041 0.000 1.104 120 E HN 0.105 nan 8.360 nan 0.000 0.403 121 V N 2.833 122.741 119.914 -0.010 0.000 2.547 121 V HA 0.883 5.003 4.120 0.000 0.000 0.299 121 V C -0.170 175.907 176.094 -0.029 0.000 1.040 121 V CA -0.604 61.685 62.300 -0.019 0.000 0.913 121 V CB 1.384 33.163 31.823 -0.074 0.000 0.992 121 V HN 0.811 nan 8.190 nan 0.000 0.449 122 A N 3.540 126.349 122.820 -0.017 0.000 2.515 122 A HA 0.886 5.207 4.320 0.000 0.000 0.298 122 A C -1.340 176.141 177.584 -0.170 0.000 1.059 122 A CA -0.557 51.404 52.037 -0.126 0.000 0.698 122 A CB 2.100 21.010 19.000 -0.150 0.000 1.289 122 A HN 0.620 nan 8.150 nan 0.000 0.404 123 V N 1.389 121.119 119.914 -0.306 0.000 2.495 123 V HA 0.553 4.673 4.120 0.000 0.000 0.298 123 V C -1.342 174.496 176.094 -0.426 0.000 1.031 123 V CA -0.264 61.933 62.300 -0.172 0.000 0.871 123 V CB 1.308 33.121 31.823 -0.016 0.000 0.988 123 V HN 0.682 nan 8.190 nan 0.000 0.432 124 F N 2.385 122.369 119.950 0.057 0.000 2.361 124 F HA 0.449 4.976 4.527 0.000 0.000 0.364 124 F C 0.830 176.592 175.800 -0.063 0.000 1.117 124 F CA -0.707 57.300 58.000 0.012 0.000 1.071 124 F CB 0.930 39.932 39.000 0.004 0.000 1.188 124 F HN 0.484 nan 8.300 nan 0.000 0.464 125 E N 5.029 125.239 120.200 0.018 0.000 2.415 125 E HA 0.066 4.416 4.350 0.000 0.000 0.262 125 E C -1.983 174.463 176.600 -0.257 0.000 1.038 125 E CA -1.525 54.771 56.400 -0.172 0.000 0.921 125 E CB 0.035 29.769 29.700 0.056 0.000 0.950 125 E HN 0.291 nan 8.360 nan 0.000 0.438 126 P HA -0.107 nan 4.420 nan 0.000 0.270 126 P C -0.387 176.784 177.300 -0.214 0.000 1.221 126 P CA -0.001 62.826 63.100 -0.455 0.000 0.788 126 P CB 0.692 31.934 31.700 -0.763 0.000 0.904 127 S N -0.139 115.481 115.700 -0.133 0.000 2.545 127 S HA 0.052 4.522 4.470 0.000 0.000 0.275 127 S C 1.502 176.093 174.600 -0.015 0.000 1.299 127 S CA -0.556 57.615 58.200 -0.048 0.000 1.048 127 S CB 0.058 63.235 63.200 -0.038 0.000 0.938 127 S HN 0.452 nan 8.310 nan 0.000 0.496 128 E N 3.986 124.202 120.200 0.026 0.000 2.204 128 E HA -0.143 4.207 4.350 0.000 0.000 0.195 128 E C 1.847 178.472 176.600 0.043 0.000 0.990 128 E CA 1.225 57.658 56.400 0.055 0.000 0.821 128 E CB -0.310 29.428 29.700 0.062 0.000 0.750 128 E HN 0.649 nan 8.360 nan 0.000 0.477 129 A N 2.198 125.031 122.820 0.021 0.000 1.854 129 A HA -0.217 4.103 4.320 0.000 0.000 0.214 129 A C 2.196 179.808 177.584 0.047 0.000 1.192 129 A CA 1.370 53.416 52.037 0.015 0.000 0.611 129 A CB -0.563 18.423 19.000 -0.024 0.000 0.832 129 A HN 0.338 nan 8.150 nan 0.000 0.442 130 E N -0.047 120.170 120.200 0.029 0.000 2.130 130 E HA -0.221 4.129 4.350 0.000 0.000 0.196 130 E C 1.867 178.502 176.600 0.059 0.000 0.998 130 E CA 1.530 57.961 56.400 0.051 0.000 0.806 130 E CB -0.259 29.434 29.700 -0.011 0.000 0.738 130 E HN 0.675 nan 8.360 nan 0.000 0.459 131 I N 0.984 121.579 120.570 0.042 0.000 2.113 131 I HA -0.237 3.933 4.170 0.000 0.000 0.238 131 I C 2.300 178.464 176.117 0.079 0.000 1.070 131 I CA 1.421 62.757 61.300 0.061 0.000 1.332 131 I CB -0.329 37.727 38.000 0.093 0.000 1.044 131 I HN 0.126 nan 8.210 nan 0.000 0.402 132 S N -1.173 114.581 115.700 0.090 0.000 2.906 132 S HA -0.089 4.382 4.470 0.000 0.000 0.234 132 S C 1.025 175.712 174.600 0.144 0.000 0.973 132 S CA 0.443 58.699 58.200 0.094 0.000 1.036 132 S CB -0.505 62.742 63.200 0.078 0.000 0.798 132 S HN 0.588 nan 8.310 nan 0.000 0.498 133 H N 0.161 119.237 119.070 0.010 0.000 3.678 133 H HA 0.181 4.737 4.556 0.000 0.000 0.246 133 H C 1.311 176.639 175.328 0.000 0.000 1.016 133 H CA 1.064 57.114 56.048 0.003 0.000 1.104 133 H CB 0.585 30.346 29.762 -0.003 0.000 1.449 133 H HN 0.481 nan 8.280 nan 0.000 0.606 134 T N -2.659 111.861 114.554 -0.057 0.000 3.087 134 T HA 0.150 4.501 4.350 0.000 0.000 0.283 134 T C 0.334 175.007 174.700 -0.045 0.000 0.956 134 T CA 0.122 62.155 62.100 -0.112 0.000 0.894 134 T CB 0.520 69.338 68.868 -0.084 0.000 1.160 134 T HN 0.092 nan 8.240 nan 0.000 0.532 135 Q N 0.249 120.047 119.800 -0.003 0.000 2.481 135 Q HA -0.137 4.203 4.340 0.000 0.000 0.258 135 Q C -0.585 175.431 176.000 0.027 0.000 0.961 135 Q CA 1.203 57.020 55.803 0.022 0.000 1.121 135 Q CB -1.838 26.908 28.738 0.014 0.000 1.503 135 Q HN 0.711 nan 8.270 nan 0.000 0.544 136 K N -0.669 119.735 120.400 0.008 0.000 2.375 136 K HA 0.821 5.141 4.320 0.000 0.000 0.249 136 K C -0.738 175.840 176.600 -0.037 0.000 0.942 136 K CA -0.044 56.238 56.287 -0.008 0.000 0.806 136 K CB 2.139 34.618 32.500 -0.035 0.000 1.227 136 K HN 0.113 nan 8.250 nan 0.000 0.430 137 A N 1.439 124.215 122.820 -0.073 0.000 2.343 137 A HA 0.606 4.926 4.320 0.000 0.000 0.316 137 A C -0.866 176.550 177.584 -0.279 0.000 1.104 137 A CA -0.579 51.333 52.037 -0.208 0.000 0.768 137 A CB 1.274 20.103 19.000 -0.285 0.000 1.213 137 A HN 0.545 nan 8.150 nan 0.000 0.456 138 T N 2.812 117.179 114.554 -0.311 0.000 2.807 138 T HA 0.579 4.929 4.350 0.000 0.000 0.279 138 T C -0.609 173.874 174.700 -0.362 0.000 0.993 138 T CA -0.169 61.752 62.100 -0.299 0.000 0.970 138 T CB 0.720 69.472 68.868 -0.193 0.000 0.950 138 T HN 0.388 nan 8.240 nan 0.000 0.441 139 L N 2.946 123.933 121.223 -0.393 0.000 2.331 139 L HA 0.758 5.098 4.340 0.000 0.000 0.275 139 L C -0.310 176.518 176.870 -0.070 0.000 1.022 139 L CA -0.765 53.899 54.840 -0.293 0.000 0.812 139 L CB 1.644 43.485 42.059 -0.363 0.000 1.257 139 L HN 0.357 nan 8.230 nan 0.000 0.435 140 V N 0.545 120.554 119.914 0.158 0.000 2.656 140 V HA 0.489 4.609 4.120 0.000 0.000 0.307 140 V C -0.809 175.576 176.094 0.485 0.000 1.051 140 V CA -0.678 61.795 62.300 0.289 0.000 0.893 140 V CB 2.038 33.959 31.823 0.163 0.000 0.999 140 V HN 0.903 nan 8.190 nan 0.000 0.426 141 c N 6.141 125.026 118.600 0.476 0.000 2.417 141 c HA 0.846 5.416 4.570 0.000 0.000 0.324 141 c C -0.896 173.345 174.090 0.252 0.000 1.240 141 c CA -0.455 56.050 56.329 0.294 0.000 1.632 141 c CB 0.589 43.102 42.510 0.004 0.000 2.241 141 c HN 0.788 nan 8.230 nan 0.000 0.499 142 L N 5.279 126.660 121.223 0.263 0.000 2.376 142 L HA 0.726 5.067 4.340 0.000 0.000 0.275 142 L C 0.068 177.045 176.870 0.178 0.000 0.987 142 L CA 0.036 55.022 54.840 0.243 0.000 0.828 142 L CB 1.522 43.795 42.059 0.355 0.000 1.249 142 L HN 0.879 nan 8.230 nan 0.000 0.409 143 A N 2.632 125.561 122.820 0.183 0.000 2.287 143 A HA 0.842 5.162 4.320 0.000 0.000 0.317 143 A C -0.287 177.531 177.584 0.389 0.000 1.220 143 A CA -0.172 51.984 52.037 0.198 0.000 0.835 143 A CB 0.668 19.713 19.000 0.075 0.000 1.180 143 A HN 0.670 nan 8.150 nan 0.000 0.500 144 T N -1.298 113.452 114.554 0.327 0.000 2.903 144 T HA 0.674 5.024 4.350 0.000 0.000 0.299 144 T C 0.547 175.367 174.700 0.200 0.000 1.093 144 T CA 0.021 62.271 62.100 0.251 0.000 1.002 144 T CB 1.390 70.334 68.868 0.126 0.000 1.127 144 T HN 2.351 nan 8.240 nan 0.000 0.488 145 G N 1.197 110.022 108.800 0.042 0.000 2.137 145 G HA2 -0.114 3.846 3.960 0.000 0.000 0.237 145 G HA3 -0.114 3.846 3.960 0.000 0.000 0.237 145 G C -0.223 174.744 174.900 0.112 0.000 1.002 145 G CA 0.190 45.284 45.100 -0.010 0.000 0.702 145 G HN 1.401 nan 8.290 nan 0.000 0.515 146 F N -1.380 118.664 119.950 0.157 0.000 2.483 146 F HA 0.900 5.427 4.527 0.000 0.000 0.329 146 F C -0.335 175.780 175.800 0.526 0.000 1.064 146 F CA -2.664 55.483 58.000 0.245 0.000 0.986 146 F CB 1.381 40.475 39.000 0.156 0.000 1.218 146 F HN 0.236 nan 8.300 nan 0.000 0.484 147 Y N 1.707 122.417 120.300 0.684 0.000 2.424 147 Y HA 0.471 5.021 4.550 0.000 0.000 0.323 147 Y C -3.116 173.182 175.900 0.663 0.000 1.174 147 Y CA -2.307 56.178 58.100 0.641 0.000 1.060 147 Y CB 2.070 40.801 38.460 0.453 0.000 1.314 147 Y HN 0.425 nan 8.280 nan 0.000 0.439 148 P HA 0.116 nan 4.420 nan 0.000 0.282 148 P C -0.587 176.747 177.300 0.057 0.000 1.286 148 P CA 0.194 63.083 63.100 -0.351 0.000 0.777 148 P CB 0.645 32.211 31.700 -0.224 0.000 1.184 149 D N -2.070 118.120 120.400 -0.351 0.000 2.676 149 D HA 0.027 4.668 4.640 0.000 0.000 0.239 149 D C -0.313 176.019 176.300 0.055 0.000 1.213 149 D CA 0.197 53.910 54.000 -0.479 0.000 0.835 149 D CB -1.128 38.753 40.800 -1.532 0.000 1.009 149 D HN 0.280 nan 8.370 nan 0.000 0.479 150 H N 0.401 119.517 119.070 0.077 0.000 2.887 150 H HA 0.515 5.071 4.556 0.000 0.000 0.300 150 H C -0.919 174.468 175.328 0.098 0.000 1.038 150 H CA -1.220 54.858 56.048 0.051 0.000 1.352 150 H CB 0.578 30.321 29.762 -0.032 0.000 1.473 150 H HN 0.015 nan 8.280 nan 0.000 0.503 151 V N 1.615 121.483 119.914 -0.077 0.000 3.141 151 V HA 0.682 4.802 4.120 0.000 0.000 0.312 151 V C -0.703 175.328 176.094 -0.105 0.000 1.157 151 V CA -1.024 61.135 62.300 -0.235 0.000 1.041 151 V CB 2.576 34.152 31.823 -0.413 0.000 1.071 151 V HN 0.705 nan 8.190 nan 0.000 0.441 152 E N 1.774 121.916 120.200 -0.097 0.000 2.255 152 E HA 0.483 4.833 4.350 0.000 0.000 0.256 152 E C -1.513 175.068 176.600 -0.031 0.000 0.887 152 E CA -0.395 56.008 56.400 0.006 0.000 0.782 152 E CB 2.863 32.610 29.700 0.079 0.000 1.214 152 E HN 0.707 nan 8.360 nan 0.000 0.417 153 L N 2.850 124.064 121.223 -0.016 0.000 2.282 153 L HA 0.407 4.747 4.340 0.000 0.000 0.288 153 L C -0.357 176.486 176.870 -0.045 0.000 1.033 153 L CA -0.130 54.672 54.840 -0.062 0.000 0.807 153 L CB 0.974 43.002 42.059 -0.052 0.000 1.209 153 L HN 0.600 nan 8.230 nan 0.000 0.423 154 S N 2.412 118.060 115.700 -0.086 0.000 2.627 154 S HA 0.629 5.099 4.470 0.000 0.000 0.283 154 S C -1.556 172.941 174.600 -0.171 0.000 1.127 154 S CA -0.814 57.347 58.200 -0.064 0.000 0.863 154 S CB 1.273 64.499 63.200 0.044 0.000 1.121 154 S HN 0.524 nan 8.310 nan 0.000 0.479 155 W N 0.272 121.487 121.300 -0.142 0.000 2.606 155 W HA 0.694 5.354 4.660 0.000 0.000 0.332 155 W C -1.579 174.804 176.519 -0.226 0.000 1.052 155 W CA -0.190 57.127 57.345 -0.048 0.000 1.223 155 W CB 1.536 30.964 29.460 -0.053 0.000 1.383 155 W HN 0.674 nan 8.180 nan 0.000 0.524 156 W N 3.123 124.561 121.300 0.230 0.000 2.587 156 W HA 0.570 5.230 4.660 0.000 0.000 0.324 156 W C -1.284 175.322 176.519 0.145 0.000 1.008 156 W CA -0.932 56.498 57.345 0.140 0.000 1.265 156 W CB 1.075 30.571 29.460 0.061 0.000 1.328 156 W HN -0.139 nan 8.180 nan 0.000 0.432 157 V N 4.308 124.379 119.914 0.261 0.000 2.370 157 V HA 0.277 4.397 4.120 0.000 0.000 0.283 157 V C 0.222 176.383 176.094 0.110 0.000 1.023 157 V CA -1.185 61.189 62.300 0.123 0.000 0.857 157 V CB 1.192 33.105 31.823 0.149 0.000 0.985 157 V HN 0.670 nan 8.190 nan 0.000 0.443 158 N N 4.251 122.979 118.700 0.047 0.000 2.705 158 N HA -0.230 4.510 4.740 0.000 0.000 0.255 158 N C 1.273 176.860 175.510 0.128 0.000 1.008 158 N CA 1.364 54.455 53.050 0.067 0.000 0.742 158 N CB -0.976 37.533 38.487 0.037 0.000 0.906 158 N HN 1.511 nan 8.380 nan 0.000 0.541 159 G N -1.328 107.588 108.800 0.193 0.000 2.284 159 G HA2 -0.373 3.587 3.960 0.000 0.000 0.261 159 G HA3 -0.373 3.587 3.960 0.000 0.000 0.261 159 G C 0.140 175.275 174.900 0.391 0.000 0.997 159 G CA 1.061 46.298 45.100 0.228 0.000 0.621 159 G HN 0.528 nan 8.290 nan 0.000 0.534 160 K N 0.937 121.524 120.400 0.312 0.000 2.123 160 K HA 0.477 4.797 4.320 0.000 0.000 0.259 160 K C 0.005 176.622 176.600 0.028 0.000 0.960 160 K CA -0.600 55.826 56.287 0.232 0.000 0.872 160 K CB 1.826 34.391 32.500 0.109 0.000 1.079 160 K HN 0.345 nan 8.250 nan 0.000 0.440 161 E N 2.120 122.018 120.200 -0.503 0.000 2.331 161 E HA 0.193 4.543 4.350 0.000 0.000 0.272 161 E C -0.877 175.463 176.600 -0.434 0.000 1.036 161 E CA -0.719 55.017 56.400 -1.106 0.000 0.864 161 E CB 1.035 29.704 29.700 -1.719 0.000 1.035 161 E HN 0.353 nan 8.360 nan 0.000 0.408 162 V N 2.124 121.819 119.914 -0.364 0.000 2.769 162 V HA 0.429 4.549 4.120 0.000 0.000 0.312 162 V C -0.639 175.296 176.094 -0.265 0.000 1.061 162 V CA -0.580 61.624 62.300 -0.159 0.000 0.931 162 V CB 1.630 33.409 31.823 -0.074 0.000 1.010 162 V HN 0.835 nan 8.190 nan 0.000 0.433 163 H N 1.169 120.191 119.070 -0.080 0.000 2.923 163 H HA 0.465 5.021 4.556 0.000 0.000 0.268 163 H C 0.666 175.960 175.328 -0.057 0.000 1.148 163 H CA 0.572 56.589 56.048 -0.052 0.000 1.146 163 H CB 0.863 30.596 29.762 -0.048 0.000 1.607 163 H HN 0.748 nan 8.280 nan 0.000 0.566 164 S N 0.298 116.003 115.700 0.009 0.000 2.433 164 S HA 0.469 4.939 4.470 0.000 0.000 0.310 164 S C 0.966 175.507 174.600 -0.099 0.000 1.097 164 S CA 0.152 58.329 58.200 -0.038 0.000 1.103 164 S CB 0.381 63.552 63.200 -0.049 0.000 0.992 164 S HN 0.708 nan 8.310 nan 0.000 0.469 165 G N 2.837 111.578 108.800 -0.098 0.000 2.171 165 G HA2 -0.165 3.795 3.960 0.000 0.000 0.238 165 G HA3 -0.165 3.795 3.960 0.000 0.000 0.238 165 G C -0.264 174.519 174.900 -0.195 0.000 1.039 165 G CA 0.096 45.111 45.100 -0.142 0.000 0.759 165 G HN 1.012 nan 8.290 nan 0.000 0.501 166 V N -0.549 119.283 119.914 -0.137 0.000 2.680 166 V HA 0.767 4.887 4.120 0.000 0.000 0.309 166 V C 0.106 176.183 176.094 -0.028 0.000 1.052 166 V CA -0.589 61.633 62.300 -0.130 0.000 0.908 166 V CB 2.140 33.925 31.823 -0.064 0.000 1.001 166 V HN 0.581 nan 8.190 nan 0.000 0.431 167 C N 3.251 122.558 119.300 0.012 0.000 2.551 167 C HA 0.772 5.232 4.460 0.000 0.000 0.332 167 C C -0.060 174.999 174.990 0.115 0.000 1.139 167 C CA -0.062 58.986 59.018 0.051 0.000 1.328 167 C CB 1.415 29.166 27.740 0.019 0.000 1.903 167 C HN 0.984 nan 8.230 nan 0.000 0.459 168 T N 3.919 118.541 114.554 0.113 0.000 2.861 168 T HA 0.325 4.675 4.350 0.000 0.000 0.287 168 T C -0.981 173.780 174.700 0.101 0.000 1.003 168 T CA -0.399 61.779 62.100 0.130 0.000 0.977 168 T CB 1.241 70.191 68.868 0.136 0.000 0.996 168 T HN 0.656 nan 8.240 nan 0.000 0.448 169 D N 3.807 124.270 120.400 0.104 0.000 2.629 169 D HA 0.016 4.656 4.640 0.000 0.000 0.228 169 D C -1.297 175.056 176.300 0.088 0.000 1.127 169 D CA -1.110 52.944 54.000 0.091 0.000 0.855 169 D CB 0.626 41.489 40.800 0.105 0.000 1.180 169 D HN 0.222 nan 8.370 nan 0.000 0.484 170 P HA -0.127 nan 4.420 nan 0.000 0.214 170 P C 0.082 177.426 177.300 0.073 0.000 1.163 170 P CA 1.462 64.600 63.100 0.064 0.000 0.883 170 P CB 0.232 31.960 31.700 0.048 0.000 0.788 171 Q N -2.108 117.738 119.800 0.077 0.000 2.421 171 Q HA 0.546 4.886 4.340 0.000 0.000 0.280 171 Q C -3.010 173.054 176.000 0.108 0.000 1.085 171 Q CA -2.496 53.356 55.803 0.082 0.000 0.807 171 Q CB 0.940 29.711 28.738 0.056 0.000 1.405 171 Q HN -0.187 nan 8.270 nan 0.000 0.419 172 P HA 0.005 nan 4.420 nan 0.000 0.271 172 P C -1.249 176.161 177.300 0.184 0.000 1.228 172 P CA -0.224 62.986 63.100 0.183 0.000 0.797 172 P CB 0.313 32.096 31.700 0.138 0.000 0.914 173 L N 0.755 122.103 121.223 0.209 0.000 2.365 173 L HA 0.372 4.712 4.340 0.000 0.000 0.273 173 L C -0.406 176.555 176.870 0.151 0.000 1.000 173 L CA -0.463 54.471 54.840 0.158 0.000 0.819 173 L CB 1.568 43.685 42.059 0.096 0.000 1.284 173 L HN 0.132 nan 8.230 nan 0.000 0.418 174 K N 3.725 124.175 120.400 0.083 0.000 2.312 174 K HA 0.162 4.482 4.320 0.000 0.000 0.287 174 K C 0.433 176.962 176.600 -0.119 0.000 1.062 174 K CA -0.150 56.071 56.287 -0.110 0.000 0.934 174 K CB 1.043 33.485 32.500 -0.097 0.000 1.027 174 K HN 0.672 nan 8.250 nan 0.000 0.478 175 E N 1.496 121.586 120.200 -0.184 0.000 2.204 175 E HA -0.142 4.208 4.350 0.000 0.000 0.194 175 E C 0.018 176.551 176.600 -0.111 0.000 0.989 175 E CA 0.937 57.260 56.400 -0.129 0.000 0.824 175 E CB 0.346 29.959 29.700 -0.147 0.000 0.756 175 E HN 0.358 nan 8.360 nan 0.000 0.477 176 Q N -0.340 119.380 119.800 -0.135 0.000 2.907 176 Q HA 0.166 4.506 4.340 0.000 0.000 0.262 176 Q C -2.151 173.799 176.000 -0.083 0.000 0.997 176 Q CA -1.687 54.057 55.803 -0.099 0.000 0.797 176 Q CB 1.343 30.016 28.738 -0.108 0.000 1.228 176 Q HN 0.029 nan 8.270 nan 0.000 0.466 177 P HA -0.216 nan 4.420 nan 0.000 0.219 177 P C 0.057 177.343 177.300 -0.023 0.000 1.161 177 P CA 1.679 64.761 63.100 -0.031 0.000 0.909 177 P CB 0.325 32.014 31.700 -0.018 0.000 0.793 178 A N -0.539 122.267 122.820 -0.024 0.000 2.910 178 A HA 0.563 4.883 4.320 0.000 0.000 0.316 178 A C -0.285 177.285 177.584 -0.023 0.000 1.493 178 A CA -0.069 51.959 52.037 -0.016 0.000 1.150 178 A CB -1.107 17.886 19.000 -0.012 0.000 1.159 178 A HN 0.177 nan 8.150 nan 0.000 0.526 179 L N 0.600 121.809 121.223 -0.024 0.000 2.866 179 L HA 0.239 4.579 4.340 0.000 0.000 0.262 179 L C 0.591 177.450 176.870 -0.017 0.000 0.986 179 L CA -0.584 54.238 54.840 -0.030 0.000 0.925 179 L CB 1.754 43.779 42.059 -0.056 0.000 1.484 179 L HN 0.583 nan 8.230 nan 0.000 0.414 180 N N 0.324 119.017 118.700 -0.013 0.000 2.124 180 N HA -0.093 4.647 4.740 0.000 0.000 0.189 180 N C 0.233 175.749 175.510 0.010 0.000 1.050 180 N CA 1.732 54.789 53.050 0.012 0.000 0.848 180 N CB 0.196 38.688 38.487 0.010 0.000 1.027 180 N HN 0.740 nan 8.380 nan 0.000 0.435 181 D N -0.475 119.890 120.400 -0.059 0.000 3.060 181 D HA 0.129 4.769 4.640 0.000 0.000 0.245 181 D C -0.423 175.747 176.300 -0.218 0.000 1.274 181 D CA -0.258 53.633 54.000 -0.182 0.000 0.864 181 D CB -0.111 40.547 40.800 -0.237 0.000 1.073 181 D HN 0.087 nan 8.370 nan 0.000 0.473 182 S N 0.543 116.159 115.700 -0.140 0.000 2.549 182 S HA 0.118 4.588 4.470 0.000 0.000 0.283 182 S C 0.574 174.987 174.600 -0.311 0.000 1.320 182 S CA -0.760 57.307 58.200 -0.222 0.000 1.058 182 S CB 0.469 63.525 63.200 -0.240 0.000 0.882 182 S HN 0.157 nan 8.310 nan 0.000 0.498 183 R N 2.180 122.505 120.500 -0.290 0.000 2.649 183 R HA 0.330 4.671 4.340 0.000 0.000 0.270 183 R C -0.832 175.140 176.300 -0.548 0.000 1.105 183 R CA 0.027 55.980 56.100 -0.246 0.000 1.193 183 R CB 0.060 30.248 30.300 -0.186 0.000 1.120 183 R HN 0.688 nan 8.270 nan 0.000 0.561 184 Y N -1.366 118.682 120.300 -0.421 0.000 2.621 184 Y HA 0.638 5.188 4.550 0.000 0.000 0.334 184 Y C 0.177 175.582 175.900 -0.825 0.000 1.074 184 Y CA -0.853 56.866 58.100 -0.635 0.000 1.149 184 Y CB 1.971 39.965 38.460 -0.776 0.000 1.302 184 Y HN 0.658 nan 8.280 nan 0.000 0.501 185 A N 1.347 124.044 122.820 -0.206 0.000 2.498 185 A HA 0.856 5.176 4.320 0.000 0.000 0.298 185 A C -2.292 175.458 177.584 0.276 0.000 1.075 185 A CA -0.662 51.417 52.037 0.071 0.000 0.714 185 A CB 1.813 20.849 19.000 0.060 0.000 1.299 185 A HN 0.658 nan 8.150 nan 0.000 0.407 186 L N 1.226 122.680 121.223 0.385 0.000 2.543 186 L HA 0.668 5.008 4.340 0.000 0.000 0.265 186 L C -0.246 176.751 176.870 0.212 0.000 0.945 186 L CA 0.209 55.233 54.840 0.306 0.000 0.869 186 L CB 2.123 44.406 42.059 0.373 0.000 1.294 186 L HN 1.046 nan 8.230 nan 0.000 0.405 187 S N 2.545 118.342 115.700 0.161 0.000 2.621 187 S HA 0.958 5.428 4.470 0.000 0.000 0.302 187 S C -0.467 174.229 174.600 0.161 0.000 1.093 187 S CA -0.431 57.858 58.200 0.147 0.000 1.017 187 S CB 1.880 65.145 63.200 0.107 0.000 1.077 187 S HN 0.904 nan 8.310 nan 0.000 0.517 188 S N 0.062 115.891 115.700 0.214 0.000 2.550 188 S HA 0.725 5.195 4.470 0.000 0.000 0.270 188 S C -1.587 173.234 174.600 0.369 0.000 1.145 188 S CA -0.871 57.510 58.200 0.300 0.000 0.852 188 S CB 1.382 64.814 63.200 0.386 0.000 1.119 188 S HN 0.833 nan 8.310 nan 0.000 0.465 189 R N 0.882 121.529 120.500 0.246 0.000 2.744 189 R HA 0.767 5.108 4.340 0.000 0.000 0.279 189 R C -1.698 174.412 176.300 -0.316 0.000 0.977 189 R CA -0.690 55.418 56.100 0.014 0.000 0.906 189 R CB 1.938 32.216 30.300 -0.036 0.000 1.197 189 R HN 0.503 nan 8.270 nan 0.000 0.463 190 L N 1.575 122.404 121.223 -0.656 0.000 2.439 190 L HA 0.586 4.926 4.340 0.000 0.000 0.270 190 L C -1.380 175.172 176.870 -0.530 0.000 0.972 190 L CA -0.420 53.900 54.840 -0.866 0.000 0.836 190 L CB 1.678 42.698 42.059 -1.730 0.000 1.255 190 L HN 0.605 nan 8.230 nan 0.000 0.404 191 R N 4.428 124.719 120.500 -0.348 0.000 2.387 191 R HA 0.877 5.217 4.340 0.000 0.000 0.314 191 R C -1.354 174.832 176.300 -0.190 0.000 0.958 191 R CA -0.388 55.565 56.100 -0.245 0.000 0.846 191 R CB 1.600 31.795 30.300 -0.175 0.000 1.147 191 R HN 0.641 nan 8.270 nan 0.000 0.447 192 V N 0.969 120.804 119.914 -0.132 0.000 3.141 192 V HA 0.680 4.800 4.120 0.000 0.000 0.312 192 V C -0.189 175.929 176.094 0.040 0.000 1.157 192 V CA -0.713 61.561 62.300 -0.044 0.000 1.041 192 V CB 1.686 33.587 31.823 0.130 0.000 1.071 192 V HN 0.932 nan 8.190 nan 0.000 0.441 193 S N 1.275 117.030 115.700 0.092 0.000 2.573 193 S HA 0.466 4.936 4.470 0.000 0.000 0.277 193 S C 1.430 176.159 174.600 0.215 0.000 1.346 193 S CA 0.245 58.523 58.200 0.128 0.000 1.034 193 S CB 1.027 64.309 63.200 0.136 0.000 0.879 193 S HN 2.091 nan 8.310 nan 0.000 0.528 194 A N 2.466 125.384 122.820 0.164 0.000 1.940 194 A HA -0.061 4.259 4.320 0.000 0.000 0.219 194 A C 2.408 180.145 177.584 0.255 0.000 1.176 194 A CA 2.184 54.344 52.037 0.205 0.000 0.631 194 A CB -1.923 17.160 19.000 0.139 0.000 0.814 194 A HN 1.162 nan 8.150 nan 0.000 0.446 195 T N -3.445 111.237 114.554 0.213 0.000 2.770 195 T HA -0.110 4.240 4.350 0.000 0.000 0.263 195 T C 1.727 176.563 174.700 0.227 0.000 1.039 195 T CA 1.256 63.466 62.100 0.183 0.000 1.142 195 T CB -0.625 68.331 68.868 0.146 0.000 0.868 195 T HN 0.308 nan 8.240 nan 0.000 0.435 196 F N 0.574 120.625 119.950 0.168 0.000 2.307 196 F HA -0.014 4.513 4.527 0.000 0.000 0.301 196 F C 2.107 178.117 175.800 0.349 0.000 1.076 196 F CA 1.119 59.249 58.000 0.216 0.000 1.383 196 F CB -0.182 38.951 39.000 0.221 0.000 1.055 196 F HN 0.356 nan 8.300 nan 0.000 0.526 197 W N 0.717 122.182 121.300 0.275 0.000 2.630 197 W HA -0.020 4.640 4.660 0.000 0.000 0.271 197 W C 1.226 177.824 176.519 0.131 0.000 1.244 197 W CA 0.516 57.982 57.345 0.201 0.000 1.353 197 W CB -0.351 29.145 29.460 0.061 0.000 1.080 197 W HN 0.016 nan 8.180 nan 0.000 0.594 198 Q N 0.952 120.698 119.800 -0.089 0.000 2.466 198 Q HA -0.086 4.254 4.340 0.000 0.000 0.210 198 Q C 0.027 175.922 176.000 -0.175 0.000 0.961 198 Q CA 0.246 55.938 55.803 -0.183 0.000 0.953 198 Q CB -0.294 28.449 28.738 0.008 0.000 1.011 198 Q HN -0.019 nan 8.270 nan 0.000 0.516 199 N N 1.401 119.993 118.700 -0.180 0.000 2.462 199 N HA 0.080 4.820 4.740 0.000 0.000 0.242 199 N C -1.897 173.524 175.510 -0.149 0.000 1.010 199 N CA -2.296 50.666 53.050 -0.148 0.000 0.939 199 N CB 1.083 39.471 38.487 -0.165 0.000 1.127 199 N HN -0.124 nan 8.380 nan 0.000 0.509 200 P HA -0.166 nan 4.420 nan 0.000 0.222 200 P C 0.842 178.161 177.300 0.032 0.000 1.142 200 P CA 0.857 63.920 63.100 -0.062 0.000 0.788 200 P CB 0.494 32.145 31.700 -0.082 0.000 0.767 201 R N -0.061 120.437 120.500 -0.004 0.000 2.090 201 R HA 0.058 4.398 4.340 0.000 0.000 0.228 201 R C 1.038 177.397 176.300 0.099 0.000 1.110 201 R CA 0.339 56.465 56.100 0.043 0.000 0.973 201 R CB -1.048 29.235 30.300 -0.027 0.000 0.869 201 R HN 0.413 nan 8.270 nan 0.000 0.440 202 N N 1.194 119.846 118.700 -0.081 0.000 2.458 202 N HA -0.071 4.669 4.740 0.000 0.000 0.258 202 N C -0.545 174.822 175.510 -0.238 0.000 1.219 202 N CA 0.260 53.130 53.050 -0.300 0.000 0.902 202 N CB 0.354 38.452 38.487 -0.648 0.000 1.076 202 N HN 0.112 nan 8.380 nan 0.000 0.455 203 H N 2.614 121.330 119.070 -0.591 0.000 2.587 203 H HA 0.347 4.903 4.556 0.000 0.000 0.325 203 H C -1.443 173.497 175.328 -0.646 0.000 1.012 203 H CA -0.539 55.036 56.048 -0.789 0.000 1.213 203 H CB 0.287 29.504 29.762 -0.909 0.000 1.431 203 H HN 0.316 nan 8.280 nan 0.000 0.492 204 F N 4.362 123.987 119.950 -0.541 0.000 2.458 204 F HA 0.530 5.057 4.527 0.000 0.000 0.336 204 F C 0.324 175.947 175.800 -0.294 0.000 1.114 204 F CA -0.754 57.159 58.000 -0.145 0.000 0.987 204 F CB 1.425 40.520 39.000 0.159 0.000 1.130 204 F HN 0.336 nan 8.300 nan 0.000 0.458 205 R N 1.917 122.488 120.500 0.118 0.000 2.673 205 R HA 0.603 4.943 4.340 0.000 0.000 0.281 205 R C -1.871 174.444 176.300 0.024 0.000 0.991 205 R CA -0.573 55.534 56.100 0.012 0.000 0.896 205 R CB 2.064 32.361 30.300 -0.005 0.000 1.201 205 R HN 0.842 nan 8.270 nan 0.000 0.457 206 c N 4.240 122.706 118.600 -0.223 0.000 2.291 206 c HA 0.410 4.980 4.570 0.000 0.000 0.322 206 c C -0.290 173.621 174.090 -0.299 0.000 1.205 206 c CA -0.351 55.649 56.329 -0.549 0.000 1.495 206 c CB 0.731 42.752 42.510 -0.815 0.000 2.127 206 c HN 0.741 nan 8.230 nan 0.000 0.452 207 Q N 3.630 123.328 119.800 -0.170 0.000 2.256 207 Q HA 0.549 4.889 4.340 0.000 0.000 0.254 207 Q C -0.933 174.986 176.000 -0.135 0.000 0.916 207 Q CA -0.207 55.523 55.803 -0.120 0.000 0.932 207 Q CB 1.864 30.589 28.738 -0.022 0.000 1.207 207 Q HN 0.677 nan 8.270 nan 0.000 0.426 208 V N 3.462 123.286 119.914 -0.150 0.000 2.376 208 V HA 0.138 4.258 4.120 0.000 0.000 0.287 208 V C -0.499 175.498 176.094 -0.162 0.000 1.015 208 V CA -0.808 61.396 62.300 -0.160 0.000 0.834 208 V CB 1.542 33.255 31.823 -0.183 0.000 1.001 208 V HN 0.660 nan 8.190 nan 0.000 0.428 209 Q N 4.232 123.927 119.800 -0.175 0.000 2.314 209 Q HA 0.423 4.763 4.340 0.000 0.000 0.257 209 Q C -1.272 174.511 176.000 -0.361 0.000 0.975 209 Q CA 0.027 55.665 55.803 -0.275 0.000 0.933 209 Q CB 0.918 29.486 28.738 -0.284 0.000 1.195 209 Q HN 0.605 nan 8.270 nan 0.000 0.426 210 F N 4.930 124.575 119.950 -0.508 0.000 2.458 210 F HA 0.482 5.009 4.527 0.000 0.000 0.336 210 F C -1.634 173.871 175.800 -0.491 0.000 1.114 210 F CA -0.876 56.864 58.000 -0.433 0.000 0.987 210 F CB 0.836 39.679 39.000 -0.261 0.000 1.130 210 F HN 0.524 nan 8.300 nan 0.000 0.458 211 Y N 4.964 124.695 120.300 -0.948 0.000 2.335 211 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 211 Y C 0.623 175.886 175.900 -1.062 0.000 0.987 211 Y CA -0.079 57.584 58.100 -0.728 0.000 1.140 211 Y CB 1.439 39.665 38.460 -0.390 0.000 1.173 211 Y HN 0.807 nan 8.280 nan 0.000 0.486 212 G N 1.585 110.087 108.800 -0.497 0.000 3.039 212 G HA2 0.430 4.390 3.960 0.000 0.000 0.202 212 G HA3 0.430 4.390 3.960 0.000 0.000 0.202 212 G C -1.165 173.704 174.900 -0.052 0.000 1.151 212 G CA -1.000 43.946 45.100 -0.257 0.000 0.836 212 G HN 0.317 nan 8.290 nan 0.000 0.598 213 L N 0.846 122.072 121.223 0.004 0.000 2.503 213 L HA 0.410 4.750 4.340 0.000 0.000 0.287 213 L C 1.061 177.921 176.870 -0.016 0.000 1.252 213 L CA 0.619 55.458 54.840 -0.002 0.000 0.835 213 L CB 1.110 43.148 42.059 -0.036 0.000 1.099 213 L HN 0.397 nan 8.230 nan 0.000 0.516 214 S N -0.449 115.250 115.700 -0.001 0.000 2.578 214 S HA 0.261 4.731 4.470 0.000 0.000 0.301 214 S C 0.943 175.540 174.600 -0.004 0.000 1.091 214 S CA -0.706 57.492 58.200 -0.003 0.000 1.032 214 S CB 1.004 64.207 63.200 0.005 0.000 1.064 214 S HN 0.699 nan 8.310 nan 0.000 0.508 215 E N 2.609 122.804 120.200 -0.009 0.000 2.171 215 E HA -0.217 4.133 4.350 0.000 0.000 0.197 215 E C 0.160 176.766 176.600 0.011 0.000 0.997 215 E CA 1.249 57.645 56.400 -0.006 0.000 0.810 215 E CB -0.569 29.127 29.700 -0.007 0.000 0.738 215 E HN 0.558 nan 8.360 nan 0.000 0.467 216 N N 1.702 120.410 118.700 0.013 0.000 2.416 216 N HA 0.038 4.778 4.740 0.000 0.000 0.215 216 N C -0.571 174.958 175.510 0.033 0.000 1.208 216 N CA 0.298 53.360 53.050 0.020 0.000 0.834 216 N CB 0.206 38.700 38.487 0.012 0.000 1.072 216 N HN 0.147 nan 8.380 nan 0.000 0.472 217 D N 0.801 121.230 120.400 0.048 0.000 2.375 217 D HA 0.071 4.711 4.640 0.000 0.000 0.247 217 D C -0.175 176.200 176.300 0.125 0.000 1.061 217 D CA -0.351 53.696 54.000 0.078 0.000 0.834 217 D CB 2.001 42.851 40.800 0.083 0.000 1.247 217 D HN 0.085 nan 8.370 nan 0.000 0.489 218 E N 2.814 123.086 120.200 0.120 0.000 2.480 218 E HA -0.024 4.326 4.350 0.000 0.000 0.258 218 E C -0.972 175.772 176.600 0.241 0.000 0.984 218 E CA 0.048 56.527 56.400 0.132 0.000 0.930 218 E CB 0.743 30.484 29.700 0.068 0.000 0.936 218 E HN 0.415 nan 8.360 nan 0.000 0.466 219 W N 5.417 126.714 121.300 -0.004 0.000 2.884 219 W HA 0.172 4.832 4.660 0.000 0.000 0.336 219 W C -1.359 175.155 176.519 -0.007 0.000 1.038 219 W CA -0.589 56.751 57.345 -0.008 0.000 1.247 219 W CB 1.567 31.021 29.460 -0.009 0.000 1.351 219 W HN 0.569 nan 8.180 nan 0.000 0.446 220 T N 2.480 116.735 114.554 -0.499 0.000 3.410 220 T HA 0.383 4.734 4.350 0.000 0.000 0.328 220 T C -0.351 174.048 174.700 -0.502 0.000 1.567 220 T CA -0.334 61.560 62.100 -0.344 0.000 1.626 220 T CB 1.244 69.999 68.868 -0.188 0.000 0.939 220 T HN 0.395 nan 8.240 nan 0.000 0.656 221 Q N 0.794 120.220 119.800 -0.624 0.000 3.323 221 Q HA 0.475 4.815 4.340 0.000 0.000 0.329 221 Q C 0.111 176.064 176.000 -0.079 0.000 0.939 221 Q CA -0.592 54.959 55.803 -0.420 0.000 0.828 221 Q CB 1.122 29.461 28.738 -0.665 0.000 1.564 221 Q HN 0.408 nan 8.270 nan 0.000 0.463 222 D N -0.469 119.946 120.400 0.024 0.000 2.725 222 D HA 0.037 4.677 4.640 0.000 0.000 0.269 222 D C 0.094 176.495 176.300 0.169 0.000 1.018 222 D CA 0.256 54.307 54.000 0.085 0.000 0.956 222 D CB 0.619 41.450 40.800 0.053 0.000 1.141 222 D HN 0.323 nan 8.370 nan 0.000 0.478 223 R N 0.648 121.278 120.500 0.216 0.000 2.774 223 R HA 0.528 4.868 4.340 0.000 0.000 0.269 223 R C 0.048 176.513 176.300 0.274 0.000 1.068 223 R CA -0.416 55.817 56.100 0.222 0.000 1.180 223 R CB 0.376 30.812 30.300 0.227 0.000 1.077 223 R HN -0.027 nan 8.270 nan 0.000 0.513 224 A N 1.739 124.622 122.820 0.105 0.000 2.483 224 A HA 0.035 4.355 4.320 0.000 0.000 0.238 224 A C 0.043 177.426 177.584 -0.335 0.000 1.070 224 A CA -0.230 51.785 52.037 -0.037 0.000 0.770 224 A CB 0.120 19.081 19.000 -0.064 0.000 1.008 224 A HN 0.778 nan 8.150 nan 0.000 0.497 225 K N 3.457 123.468 120.400 -0.649 0.000 2.419 225 K HA 0.122 4.442 4.320 0.000 0.000 0.282 225 K C -1.968 174.200 176.600 -0.719 0.000 1.056 225 K CA -1.180 54.323 56.287 -1.307 0.000 1.035 225 K CB 0.434 32.354 32.500 -0.967 0.000 0.921 225 K HN 0.441 nan 8.250 nan 0.000 0.472 226 P HA -0.039 nan 4.420 nan 0.000 0.237 226 P C 0.008 177.271 177.300 -0.062 0.000 1.701 226 P CA -0.201 62.731 63.100 -0.279 0.000 0.955 226 P CB -0.460 31.106 31.700 -0.223 0.000 1.937 227 V N -1.406 118.436 119.914 -0.121 0.000 3.185 227 V HA 0.222 4.342 4.120 0.000 0.000 0.305 227 V C 0.630 176.752 176.094 0.045 0.000 1.090 227 V CA -0.213 62.057 62.300 -0.050 0.000 1.107 227 V CB -0.570 31.200 31.823 -0.089 0.000 1.061 227 V HN 0.107 nan 8.190 nan 0.000 0.480 228 T N 4.901 119.448 114.554 -0.012 0.000 2.831 228 T HA 0.314 4.664 4.350 0.000 0.000 0.291 228 T C 0.124 174.792 174.700 -0.054 0.000 0.981 228 T CA 0.444 62.504 62.100 -0.068 0.000 1.174 228 T CB -0.444 68.358 68.868 -0.109 0.000 0.929 228 T HN 1.026 nan 8.240 nan 0.000 0.532 229 Q N 2.925 122.714 119.800 -0.019 0.000 2.893 229 Q HA 0.709 5.049 4.340 0.000 0.000 0.331 229 Q C -1.472 174.469 176.000 -0.098 0.000 0.893 229 Q CA -1.120 54.648 55.803 -0.057 0.000 0.783 229 Q CB 1.526 30.246 28.738 -0.030 0.000 1.440 229 Q HN 0.503 nan 8.270 nan 0.000 0.508 230 I N 1.431 121.937 120.570 -0.107 0.000 2.478 230 I HA 0.422 4.592 4.170 0.000 0.000 0.287 230 I C -1.150 174.895 176.117 -0.119 0.000 1.042 230 I CA -1.043 60.179 61.300 -0.129 0.000 1.067 230 I CB 2.312 40.223 38.000 -0.149 0.000 1.233 230 I HN 0.391 nan 8.210 nan 0.000 0.431 231 V N 4.931 124.771 119.914 -0.123 0.000 2.581 231 V HA 0.707 4.828 4.120 0.000 0.000 0.303 231 V C -0.010 176.009 176.094 -0.124 0.000 1.041 231 V CA -0.408 61.823 62.300 -0.115 0.000 0.907 231 V CB 1.783 33.537 31.823 -0.115 0.000 0.994 231 V HN 0.864 nan 8.190 nan 0.000 0.442 232 S N 2.438 118.071 115.700 -0.111 0.000 2.685 232 S HA 0.986 5.456 4.470 0.000 0.000 0.282 232 S C -0.799 173.743 174.600 -0.097 0.000 1.159 232 S CA -0.304 57.823 58.200 -0.122 0.000 0.833 232 S CB 2.333 65.454 63.200 -0.133 0.000 1.151 232 S HN 1.721 nan 8.310 nan 0.000 0.485 233 A N 0.869 123.624 122.820 -0.107 0.000 2.488 233 A HA 0.773 5.093 4.320 0.000 0.000 0.298 233 A C -0.773 176.764 177.584 -0.078 0.000 1.044 233 A CA -0.844 51.144 52.037 -0.082 0.000 0.693 233 A CB 1.231 20.174 19.000 -0.096 0.000 1.272 233 A HN 0.976 nan 8.150 nan 0.000 0.402 234 E N 0.855 121.025 120.200 -0.049 0.000 2.299 234 E HA 0.880 5.230 4.350 0.000 0.000 0.260 234 E C -0.425 176.144 176.600 -0.051 0.000 0.944 234 E CA -1.104 55.231 56.400 -0.109 0.000 0.815 234 E CB 2.196 31.820 29.700 -0.127 0.000 1.252 234 E HN 1.406 nan 8.360 nan 0.000 0.418 235 A N 0.669 123.409 122.820 -0.133 0.000 2.555 235 A HA 0.466 4.786 4.320 0.000 0.000 0.297 235 A C -2.189 175.423 177.584 0.046 0.000 1.060 235 A CA -0.913 51.181 52.037 0.094 0.000 0.710 235 A CB 0.532 19.686 19.000 0.255 0.000 1.282 235 A HN 0.577 nan 8.150 nan 0.000 0.399 236 W N 1.228 122.650 121.300 0.203 0.000 2.516 236 W HA 0.572 5.232 4.660 0.000 0.000 0.343 236 W C 1.009 177.451 176.519 -0.129 0.000 1.094 236 W CA 0.262 57.679 57.345 0.120 0.000 1.250 236 W CB 1.406 30.906 29.460 0.066 0.000 1.308 236 W HN 1.119 nan 8.180 nan 0.000 0.588 237 G N 1.925 110.722 108.800 -0.005 0.000 2.474 237 G HA2 0.237 4.197 3.960 0.000 0.000 0.233 237 G HA3 0.237 4.197 3.960 0.000 0.000 0.233 237 G C -0.582 173.940 174.900 -0.630 0.000 1.278 237 G CA -0.384 44.328 45.100 -0.646 0.000 0.861 237 G HN 0.390 nan 8.290 nan 0.000 0.567 238 R N 0.646 120.529 120.500 -1.027 0.000 2.532 238 R HA 0.582 4.922 4.340 0.000 0.000 0.295 238 R C 0.572 176.717 176.300 -0.259 0.000 0.968 238 R CA -0.043 55.813 56.100 -0.406 0.000 0.916 238 R CB 1.312 31.558 30.300 -0.089 0.000 1.124 238 R HN 0.765 nan 8.270 nan 0.000 0.463 239 A N 2.712 125.465 122.820 -0.112 0.000 2.520 239 A HA 0.037 4.358 4.320 0.000 0.000 0.235 239 A C 0.190 177.769 177.584 -0.010 0.000 1.065 239 A CA -0.048 51.954 52.037 -0.059 0.000 0.764 239 A CB -0.025 18.956 19.000 -0.032 0.000 1.002 239 A HN 0.797 nan 8.150 nan 0.000 0.502 240 D N 0.000 120.403 120.400 0.005 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 54.026 54.000 0.043 0.000 0.868 240 D CB 0.000 40.822 40.800 0.036 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683