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 2z4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNTITFDVGN ATINKYATFM ESLRNEAKDP TLKcYGIPML PDSNLTPKYV DATA SEQUENCE LVKLQDASSK TITLMLRRNN LYVMGYSDLY NGKcRYHIFN DISSTESTDV DATA SEQUENCE ENTLcPNSNS REKKAINYNS QYSTLQNKAG VSSRSQVQLG IQILNSDIGK DATA SEQUENCE ISGVSTFTDK TEAEFLLVAI QMVSEAARFK YIENQVKTNF NRAFNPNPKV DATA SEQUENCE LSLEENWGKI SLAIHNAKNG ALTSPLELKN ADDTKWIVLR VDEIKPDMGL DATA SEQUENCE LNYVSGTcQT T 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.141 176.094 0.078 0.000 1.182 1 V CA 0.000 62.354 62.300 0.090 0.000 1.235 1 V CB 0.000 31.910 31.823 0.145 0.000 1.184 2 N N 2.038 120.785 118.700 0.079 0.000 2.492 2 N HA 0.724 5.455 4.740 -0.014 0.000 0.289 2 N C -0.920 174.646 175.510 0.092 0.000 1.133 2 N CA -0.544 52.552 53.050 0.075 0.000 0.961 2 N CB 1.729 40.255 38.487 0.064 0.000 1.186 2 N HN 0.833 nan 8.380 nan 0.000 0.493 3 T N 1.605 116.213 114.554 0.091 0.000 2.770 3 T HA 0.403 4.745 4.350 -0.014 0.000 0.283 3 T C 0.005 174.778 174.700 0.121 0.000 0.988 3 T CA -0.416 61.748 62.100 0.107 0.000 0.957 3 T CB 0.383 69.308 68.868 0.095 0.000 0.930 3 T HN 0.263 nan 8.240 nan 0.000 0.443 4 I N 3.133 123.799 120.570 0.160 0.000 2.321 4 I HA 0.293 4.455 4.170 -0.014 0.000 0.291 4 I C 0.443 176.696 176.117 0.227 0.000 0.998 4 I CA -0.553 60.874 61.300 0.212 0.000 1.227 4 I CB 1.332 39.492 38.000 0.266 0.000 1.368 4 I HN 0.471 nan 8.210 nan 0.000 0.466 5 T N 6.357 121.017 114.554 0.177 0.000 2.829 5 T HA 0.425 4.767 4.350 -0.014 0.000 0.282 5 T C -0.795 173.953 174.700 0.081 0.000 0.990 5 T CA -0.262 61.903 62.100 0.108 0.000 1.028 5 T CB 1.084 69.995 68.868 0.072 0.000 0.951 5 T HN 0.249 nan 8.240 nan 0.000 0.460 6 F N 3.328 123.108 119.950 -0.283 0.000 2.477 6 F HA 0.396 4.915 4.527 -0.013 0.000 0.335 6 F C -0.550 175.120 175.800 -0.217 0.000 1.130 6 F CA -1.894 55.831 58.000 -0.459 0.000 0.948 6 F CB 1.289 39.544 39.000 -1.240 0.000 1.154 6 F HN 0.373 nan 8.300 nan 0.000 0.439 7 D N 5.801 125.852 120.400 -0.582 0.000 2.453 7 D HA 0.172 4.804 4.640 -0.014 0.000 0.223 7 D C 0.977 176.774 176.300 -0.838 0.000 1.183 7 D CA 0.103 53.800 54.000 -0.506 0.000 0.933 7 D CB 0.887 41.544 40.800 -0.239 0.000 1.038 7 D HN 0.386 nan 8.370 nan 0.000 0.513 8 V N 3.668 123.108 119.914 -0.790 0.000 2.343 8 V HA -0.113 3.998 4.120 -0.014 0.000 0.247 8 V C 2.547 178.444 176.094 -0.329 0.000 1.051 8 V CA 1.967 63.885 62.300 -0.636 0.000 1.036 8 V CB -0.695 30.946 31.823 -0.304 0.000 0.654 8 V HN 0.647 nan 8.190 nan 0.000 0.451 9 G N 0.313 108.972 108.800 -0.236 0.000 2.450 9 G HA2 -0.223 3.728 3.960 -0.014 0.000 0.220 9 G HA3 -0.223 3.728 3.960 -0.014 0.000 0.220 9 G C 1.132 175.968 174.900 -0.107 0.000 1.130 9 G CA 0.910 45.925 45.100 -0.141 0.000 0.760 9 G HN 0.555 nan 8.290 nan 0.000 0.557 10 N N 0.610 119.235 118.700 -0.126 0.000 2.282 10 N HA 0.327 5.059 4.740 -0.014 0.000 0.240 10 N C 0.527 176.026 175.510 -0.018 0.000 1.182 10 N CA 0.075 53.090 53.050 -0.059 0.000 0.874 10 N CB 0.968 39.425 38.487 -0.051 0.000 1.126 10 N HN 0.304 nan 8.380 nan 0.000 0.516 11 A N 0.989 123.797 122.820 -0.020 0.000 2.483 11 A HA 0.413 4.724 4.320 -0.014 0.000 0.238 11 A C 0.912 178.712 177.584 0.360 0.000 1.070 11 A CA 0.262 52.405 52.037 0.177 0.000 0.770 11 A CB 0.154 19.319 19.000 0.275 0.000 1.008 11 A HN 0.272 nan 8.150 nan 0.000 0.497 12 T N -1.145 113.595 114.554 0.311 0.000 2.887 12 T HA 0.565 4.907 4.350 -0.014 0.000 0.292 12 T C 1.010 175.422 174.700 -0.481 0.000 1.087 12 T CA -0.448 61.668 62.100 0.026 0.000 1.009 12 T CB 0.653 69.522 68.868 0.000 0.000 1.203 12 T HN 0.332 nan 8.240 nan 0.000 0.518 13 I N 0.970 121.011 120.570 -0.882 0.000 2.163 13 I HA -0.197 3.965 4.170 -0.014 0.000 0.243 13 I C 2.348 178.311 176.117 -0.257 0.000 1.085 13 I CA 1.250 62.054 61.300 -0.825 0.000 1.347 13 I CB -0.370 37.307 38.000 -0.538 0.000 1.044 13 I HN 0.625 nan 8.210 nan 0.000 0.408 14 N N 0.728 119.349 118.700 -0.133 0.000 2.244 14 N HA -0.130 4.602 4.740 -0.014 0.000 0.183 14 N C 1.749 177.293 175.510 0.055 0.000 1.016 14 N CA 0.956 53.990 53.050 -0.026 0.000 0.866 14 N CB -0.182 38.295 38.487 -0.016 0.000 0.980 14 N HN 0.301 nan 8.380 nan 0.000 0.430 15 K N 0.347 120.818 120.400 0.118 0.000 2.097 15 K HA -0.126 4.186 4.320 -0.014 0.000 0.206 15 K C 1.876 178.698 176.600 0.370 0.000 1.049 15 K CA 0.631 57.071 56.287 0.254 0.000 0.933 15 K CB -0.529 32.157 32.500 0.309 0.000 0.717 15 K HN 0.283 nan 8.250 nan 0.000 0.442 16 Y N 1.595 122.026 120.300 0.218 0.000 2.200 16 Y HA -0.181 4.361 4.550 -0.014 0.000 0.290 16 Y C 2.210 178.132 175.900 0.035 0.000 1.137 16 Y CA 1.246 59.400 58.100 0.089 0.000 1.163 16 Y CB -0.388 38.205 38.460 0.223 0.000 0.988 16 Y HN 0.065 nan 8.280 nan 0.000 0.518 17 A N -0.808 122.020 122.820 0.014 0.000 1.883 17 A HA -0.208 4.103 4.320 -0.014 0.000 0.217 17 A C 2.259 179.791 177.584 -0.087 0.000 1.186 17 A CA 2.394 54.379 52.037 -0.088 0.000 0.624 17 A CB -1.356 17.626 19.000 -0.029 0.000 0.822 17 A HN 0.481 nan 8.150 nan 0.000 0.444 18 T N -0.613 113.944 114.554 0.006 0.000 2.746 18 T HA -0.140 4.202 4.350 -0.014 0.000 0.267 18 T C 1.605 176.328 174.700 0.039 0.000 1.039 18 T CA 1.560 63.679 62.100 0.031 0.000 1.142 18 T CB -0.410 68.509 68.868 0.085 0.000 0.866 18 T HN 0.494 nan 8.240 nan 0.000 0.444 19 F N 2.023 121.897 119.950 -0.126 0.000 2.095 19 F HA -0.119 4.400 4.527 -0.013 0.000 0.298 19 F C 2.105 177.752 175.800 -0.255 0.000 1.104 19 F CA 1.233 59.121 58.000 -0.186 0.000 1.232 19 F CB -0.542 38.232 39.000 -0.377 0.000 0.987 19 F HN 0.003 nan 8.300 nan 0.000 0.475 20 M N 0.368 119.607 119.600 -0.601 0.000 2.117 20 M HA -0.220 4.252 4.480 -0.014 0.000 0.262 20 M C 2.307 178.389 176.300 -0.365 0.000 1.065 20 M CA 1.937 56.855 55.300 -0.636 0.000 1.114 20 M CB -1.446 30.819 32.600 -0.559 0.000 1.361 20 M HN 0.403 nan 8.290 nan 0.000 0.408 21 E N -0.136 119.930 120.200 -0.223 0.000 2.058 21 E HA -0.161 4.181 4.350 -0.014 0.000 0.194 21 E C 1.950 178.486 176.600 -0.107 0.000 0.997 21 E CA 1.741 58.065 56.400 -0.127 0.000 0.801 21 E CB 0.181 29.838 29.700 -0.071 0.000 0.746 21 E HN 0.365 nan 8.360 nan 0.000 0.450 22 S N 0.654 116.300 115.700 -0.091 0.000 2.368 22 S HA -0.148 4.314 4.470 -0.014 0.000 0.225 22 S C 1.814 176.369 174.600 -0.075 0.000 1.030 22 S CA 1.000 59.177 58.200 -0.038 0.000 0.999 22 S CB -0.303 62.922 63.200 0.042 0.000 0.844 22 S HN 0.279 nan 8.310 nan 0.000 0.459 23 L N 2.059 123.167 121.223 -0.192 0.000 2.056 23 L HA 0.017 4.349 4.340 -0.014 0.000 0.207 23 L C 2.149 178.934 176.870 -0.141 0.000 1.078 23 L CA 1.676 56.396 54.840 -0.200 0.000 0.749 23 L CB -0.552 41.254 42.059 -0.421 0.000 0.901 23 L HN 0.112 nan 8.230 nan 0.000 0.433 24 R N -0.548 119.857 120.500 -0.158 0.000 2.081 24 R HA -0.124 4.208 4.340 -0.014 0.000 0.235 24 R C 1.994 178.264 176.300 -0.049 0.000 1.131 24 R CA 1.458 57.501 56.100 -0.095 0.000 0.960 24 R CB -0.506 29.736 30.300 -0.097 0.000 0.856 24 R HN 0.436 nan 8.270 nan 0.000 0.436 25 N N 0.556 119.228 118.700 -0.046 0.000 2.309 25 N HA -0.155 4.577 4.740 -0.014 0.000 0.182 25 N C 1.651 177.156 175.510 -0.008 0.000 1.018 25 N CA 1.037 54.075 53.050 -0.020 0.000 0.876 25 N CB -0.028 38.450 38.487 -0.016 0.000 0.972 25 N HN 0.236 nan 8.380 nan 0.000 0.434 26 E N 0.904 121.099 120.200 -0.009 0.000 2.072 26 E HA 0.052 4.394 4.350 -0.014 0.000 0.190 26 E C 1.696 178.300 176.600 0.008 0.000 0.982 26 E CA 1.266 57.670 56.400 0.007 0.000 0.803 26 E CB -0.241 29.470 29.700 0.018 0.000 0.755 26 E HN 0.256 nan 8.360 nan 0.000 0.453 27 A N 1.235 124.056 122.820 0.002 0.000 1.970 27 A HA -0.016 4.296 4.320 -0.014 0.000 0.216 27 A C 0.935 178.531 177.584 0.021 0.000 1.170 27 A CA 0.776 52.821 52.037 0.014 0.000 0.645 27 A CB -0.665 18.343 19.000 0.015 0.000 0.816 27 A HN 0.325 nan 8.150 nan 0.000 0.447 28 K N 1.126 121.538 120.400 0.019 0.000 2.469 28 K HA 0.070 4.382 4.320 -0.014 0.000 0.274 28 K C -0.660 175.955 176.600 0.026 0.000 0.983 28 K CA 0.031 56.337 56.287 0.033 0.000 0.974 28 K CB 0.205 32.721 32.500 0.026 0.000 0.913 28 K HN 0.191 nan 8.250 nan 0.000 0.493 29 D N 2.326 122.749 120.400 0.038 0.000 2.506 29 D HA -0.011 4.621 4.640 -0.014 0.000 0.234 29 D C -1.590 174.724 176.300 0.023 0.000 1.143 29 D CA -1.233 52.785 54.000 0.029 0.000 0.871 29 D CB 0.861 41.694 40.800 0.055 0.000 1.190 29 D HN 0.355 nan 8.370 nan 0.000 0.459 30 P HA -0.064 nan 4.420 nan 0.000 0.222 30 P C 0.471 177.779 177.300 0.013 0.000 1.147 30 P CA 1.027 64.133 63.100 0.010 0.000 0.790 30 P CB 0.400 32.103 31.700 0.005 0.000 0.780 31 T N -2.211 112.355 114.554 0.019 0.000 3.057 31 T HA 0.212 4.554 4.350 -0.014 0.000 0.254 31 T C 0.526 175.240 174.700 0.024 0.000 0.965 31 T CA -0.294 61.816 62.100 0.017 0.000 0.978 31 T CB -0.153 68.723 68.868 0.014 0.000 1.169 31 T HN -0.105 nan 8.240 nan 0.000 0.489 32 L N 3.565 124.813 121.223 0.042 0.000 2.499 32 L HA 0.297 4.629 4.340 -0.014 0.000 0.273 32 L C 0.143 177.038 176.870 0.043 0.000 1.195 32 L CA 0.469 55.341 54.840 0.054 0.000 0.882 32 L CB 0.103 42.222 42.059 0.100 0.000 1.133 32 L HN 0.318 nan 8.230 nan 0.000 0.483 33 K N 2.240 122.656 120.400 0.027 0.000 2.597 33 K HA 0.665 4.977 4.320 -0.014 0.000 0.282 33 K C -1.929 174.671 176.600 0.000 0.000 0.975 33 K CA -0.917 55.383 56.287 0.023 0.000 0.867 33 K CB 1.647 34.155 32.500 0.013 0.000 1.465 33 K HN 0.439 nan 8.250 nan 0.000 0.417 34 c N 1.488 120.103 118.600 0.026 0.000 2.535 34 c HA 0.454 5.016 4.570 -0.014 0.000 0.319 34 c C -0.672 173.484 174.090 0.111 0.000 1.171 34 c CA -0.474 55.861 56.329 0.009 0.000 1.394 34 c CB -0.753 41.803 42.510 0.077 0.000 1.990 34 c HN 0.980 nan 8.230 nan 0.000 0.466 35 Y N 1.480 121.763 120.300 -0.029 0.000 3.721 35 Y HA -0.229 4.312 4.550 -0.015 0.000 0.218 35 Y C 1.582 177.482 175.900 0.000 0.000 1.188 35 Y CA 2.027 60.119 58.100 -0.014 0.000 1.607 35 Y CB -1.500 36.954 38.460 -0.010 0.000 1.496 35 Y HN 1.473 nan 8.280 nan 0.000 0.626 36 G N -0.780 108.053 108.800 0.055 0.000 2.179 36 G HA2 -0.332 3.620 3.960 -0.014 0.000 0.260 36 G HA3 -0.332 3.620 3.960 -0.014 0.000 0.260 36 G C 0.123 175.058 174.900 0.058 0.000 0.977 36 G CA 0.088 45.216 45.100 0.047 0.000 0.641 36 G HN 0.517 nan 8.290 nan 0.000 0.533 37 I N 3.234 123.852 120.570 0.079 0.000 2.315 37 I HA 0.329 4.490 4.170 -0.014 0.000 0.291 37 I C -1.687 174.465 176.117 0.059 0.000 1.006 37 I CA -2.478 58.867 61.300 0.073 0.000 1.265 37 I CB 1.469 39.525 38.000 0.092 0.000 1.387 37 I HN -0.111 nan 8.210 nan 0.000 0.475 38 P HA 0.058 nan 4.420 nan 0.000 0.269 38 P C -0.859 176.479 177.300 0.063 0.000 1.209 38 P CA -0.240 62.888 63.100 0.046 0.000 0.776 38 P CB 1.017 32.737 31.700 0.034 0.000 0.876 39 M N 3.100 122.741 119.600 0.069 0.000 2.436 39 M HA 0.327 4.798 4.480 -0.014 0.000 0.331 39 M C -0.587 175.780 176.300 0.111 0.000 1.135 39 M CA -1.145 54.207 55.300 0.088 0.000 0.987 39 M CB 1.100 33.748 32.600 0.079 0.000 1.687 39 M HN 0.154 nan 8.290 nan 0.000 0.445 40 L N 5.335 126.643 121.223 0.141 0.000 2.473 40 L HA 0.333 4.665 4.340 -0.014 0.000 0.268 40 L C -1.977 174.986 176.870 0.156 0.000 1.215 40 L CA -1.554 53.371 54.840 0.142 0.000 0.823 40 L CB 0.017 42.191 42.059 0.192 0.000 1.099 40 L HN 0.548 nan 8.230 nan 0.000 0.483 41 P HA 0.100 nan 4.420 nan 0.000 0.279 41 P C -1.299 175.761 177.300 -0.400 0.000 1.276 41 P CA -0.608 62.439 63.100 -0.087 0.000 0.801 41 P CB 0.552 32.194 31.700 -0.096 0.000 1.127 42 D N -1.022 118.887 120.400 -0.818 0.000 2.369 42 D HA -0.062 4.570 4.640 -0.014 0.000 0.241 42 D C 0.994 177.025 176.300 -0.449 0.000 1.271 42 D CA -0.124 53.257 54.000 -1.033 0.000 0.942 42 D CB -0.220 39.996 40.800 -0.974 0.000 1.129 42 D HN 0.300 nan 8.370 nan 0.000 0.476 43 S N -0.551 114.951 115.700 -0.329 0.000 2.561 43 S HA -0.066 4.396 4.470 -0.014 0.000 0.225 43 S C 0.953 175.448 174.600 -0.176 0.000 0.977 43 S CA -0.015 58.066 58.200 -0.197 0.000 0.926 43 S CB -0.418 62.703 63.200 -0.133 0.000 0.769 43 S HN 0.490 nan 8.310 nan 0.000 0.533 44 N N 0.833 119.423 118.700 -0.183 0.000 2.409 44 N HA 0.188 4.920 4.740 -0.014 0.000 0.174 44 N C 0.238 175.665 175.510 -0.138 0.000 1.037 44 N CA -0.006 52.960 53.050 -0.140 0.000 0.898 44 N CB -0.264 38.155 38.487 -0.114 0.000 1.010 44 N HN 0.350 nan 8.380 nan 0.000 0.445 45 L N 2.497 123.628 121.223 -0.153 0.000 2.490 45 L HA 0.041 4.372 4.340 -0.014 0.000 0.274 45 L C 0.694 177.488 176.870 -0.127 0.000 1.201 45 L CA 0.334 55.101 54.840 -0.122 0.000 0.869 45 L CB 0.501 42.490 42.059 -0.116 0.000 1.123 45 L HN 0.144 nan 8.230 nan 0.000 0.484 46 T N 3.276 117.773 114.554 -0.095 0.000 2.929 46 T HA 0.694 5.036 4.350 -0.014 0.000 0.284 46 T C -2.323 172.342 174.700 -0.060 0.000 1.014 46 T CA -1.675 60.371 62.100 -0.090 0.000 1.051 46 T CB 1.055 69.885 68.868 -0.063 0.000 1.028 46 T HN 0.587 nan 8.240 nan 0.000 0.485 47 P HA 0.258 nan 4.420 nan 0.000 0.269 47 P C 0.052 177.255 177.300 -0.162 0.000 1.209 47 P CA -0.460 62.602 63.100 -0.063 0.000 0.776 47 P CB 0.868 32.568 31.700 -0.001 0.000 0.876 48 K N 0.733 120.922 120.400 -0.352 0.000 2.459 48 K HA 0.047 4.359 4.320 -0.014 0.000 0.193 48 K C -0.136 176.006 176.600 -0.764 0.000 1.030 48 K CA 0.678 56.571 56.287 -0.656 0.000 1.026 48 K CB -0.087 31.802 32.500 -1.019 0.000 0.809 48 K HN 0.474 nan 8.250 nan 0.000 0.504 49 Y N -1.198 119.119 120.300 0.028 0.000 2.581 49 Y HA 0.431 4.973 4.550 -0.014 0.000 0.345 49 Y C -0.381 175.548 175.900 0.048 0.000 1.036 49 Y CA -1.462 56.664 58.100 0.044 0.000 1.042 49 Y CB 1.553 40.041 38.460 0.047 0.000 1.289 49 Y HN -0.436 nan 8.280 nan 0.000 0.471 50 V N 2.787 122.841 119.914 0.233 0.000 2.709 50 V HA 0.488 4.599 4.120 -0.014 0.000 0.308 50 V C -0.734 175.457 176.094 0.162 0.000 1.062 50 V CA -0.994 61.401 62.300 0.158 0.000 0.901 50 V CB 2.174 34.065 31.823 0.113 0.000 1.003 50 V HN 0.563 nan 8.190 nan 0.000 0.425 51 L N 3.757 125.067 121.223 0.145 0.000 2.309 51 L HA 0.703 5.035 4.340 -0.014 0.000 0.282 51 L C -0.793 176.176 176.870 0.164 0.000 1.036 51 L CA -0.822 54.105 54.840 0.145 0.000 0.806 51 L CB 1.967 44.099 42.059 0.123 0.000 1.220 51 L HN 0.370 nan 8.230 nan 0.000 0.429 52 V N 3.255 123.280 119.914 0.186 0.000 2.376 52 V HA 0.270 4.382 4.120 -0.014 0.000 0.287 52 V C -0.109 176.103 176.094 0.196 0.000 1.015 52 V CA -0.746 61.695 62.300 0.235 0.000 0.834 52 V CB 1.666 33.670 31.823 0.301 0.000 1.001 52 V HN 0.618 nan 8.190 nan 0.000 0.428 53 K N 5.723 126.219 120.400 0.160 0.000 2.234 53 K HA 0.627 4.939 4.320 -0.014 0.000 0.277 53 K C -1.157 175.490 176.600 0.078 0.000 1.038 53 K CA -0.503 55.852 56.287 0.113 0.000 0.888 53 K CB 0.792 33.346 32.500 0.089 0.000 1.091 53 K HN 0.607 nan 8.250 nan 0.000 0.467 54 L N 4.409 125.676 121.223 0.074 0.000 2.296 54 L HA 0.355 4.687 4.340 -0.014 0.000 0.286 54 L C -0.260 176.597 176.870 -0.022 0.000 1.023 54 L CA -0.674 54.186 54.840 0.034 0.000 0.812 54 L CB 1.682 43.807 42.059 0.110 0.000 1.223 54 L HN 0.635 nan 8.230 nan 0.000 0.421 55 Q N 2.205 121.948 119.800 -0.094 0.000 2.322 55 Q HA 0.281 4.613 4.340 -0.014 0.000 0.265 55 Q C -1.182 174.741 176.000 -0.128 0.000 0.985 55 Q CA -0.719 55.026 55.803 -0.097 0.000 0.849 55 Q CB 2.063 30.742 28.738 -0.098 0.000 1.274 55 Q HN 0.500 nan 8.270 nan 0.000 0.449 56 D N 1.403 121.745 120.400 -0.097 0.000 2.451 56 D HA 0.267 4.899 4.640 -0.014 0.000 0.259 56 D C 0.539 176.786 176.300 -0.088 0.000 1.201 56 D CA 0.172 54.114 54.000 -0.097 0.000 1.028 56 D CB 1.123 41.873 40.800 -0.084 0.000 1.095 56 D HN 0.703 nan 8.370 nan 0.000 0.539 57 A N -0.297 122.476 122.820 -0.079 0.000 2.121 57 A HA -0.078 4.234 4.320 -0.014 0.000 0.218 57 A C 1.636 179.191 177.584 -0.049 0.000 1.154 57 A CA 1.109 53.107 52.037 -0.064 0.000 0.679 57 A CB -0.131 18.835 19.000 -0.056 0.000 0.795 57 A HN 0.310 nan 8.150 nan 0.000 0.458 58 S N -0.395 115.277 115.700 -0.047 0.000 2.577 58 S HA 0.231 4.693 4.470 -0.014 0.000 0.219 58 S C 0.733 175.313 174.600 -0.033 0.000 0.962 58 S CA 0.560 58.738 58.200 -0.036 0.000 0.921 58 S CB 0.019 63.199 63.200 -0.033 0.000 0.789 58 S HN 0.620 nan 8.310 nan 0.000 0.497 59 S N 0.696 116.372 115.700 -0.040 0.000 3.382 59 S HA -0.151 4.311 4.470 -0.014 0.000 0.293 59 S C 0.170 174.753 174.600 -0.029 0.000 1.262 59 S CA 0.881 59.060 58.200 -0.035 0.000 0.969 59 S CB -1.128 62.057 63.200 -0.025 0.000 1.136 59 S HN 0.572 nan 8.310 nan 0.000 0.635 60 K N 1.788 122.167 120.400 -0.034 0.000 2.154 60 K HA 0.483 4.795 4.320 -0.014 0.000 0.264 60 K C 0.665 177.242 176.600 -0.038 0.000 1.008 60 K CA 0.278 56.548 56.287 -0.029 0.000 0.937 60 K CB 0.799 33.279 32.500 -0.034 0.000 1.002 60 K HN 0.466 nan 8.250 nan 0.000 0.469 61 T N -1.440 113.101 114.554 -0.022 0.000 2.906 61 T HA 0.668 5.010 4.350 -0.014 0.000 0.295 61 T C -0.281 174.411 174.700 -0.014 0.000 1.075 61 T CA -0.899 61.192 62.100 -0.016 0.000 1.005 61 T CB 0.982 69.857 68.868 0.011 0.000 1.136 61 T HN 0.408 nan 8.240 nan 0.000 0.498 62 I N 1.284 121.851 120.570 -0.006 0.000 2.498 62 I HA 0.412 4.574 4.170 -0.014 0.000 0.290 62 I C -0.405 175.782 176.117 0.117 0.000 1.032 62 I CA -0.823 60.494 61.300 0.028 0.000 1.073 62 I CB 2.657 40.576 38.000 -0.134 0.000 1.251 62 I HN 0.704 nan 8.210 nan 0.000 0.426 63 T N 6.771 121.428 114.554 0.171 0.000 2.758 63 T HA 0.530 4.872 4.350 -0.014 0.000 0.285 63 T C -0.087 174.755 174.700 0.236 0.000 0.981 63 T CA -0.472 61.736 62.100 0.180 0.000 0.965 63 T CB 0.672 69.629 68.868 0.148 0.000 0.927 63 T HN 0.246 nan 8.240 nan 0.000 0.448 64 L N 3.383 124.743 121.223 0.228 0.000 2.395 64 L HA 0.543 4.875 4.340 -0.014 0.000 0.269 64 L C 0.279 177.265 176.870 0.193 0.000 1.133 64 L CA -0.593 54.388 54.840 0.236 0.000 0.812 64 L CB 0.839 43.019 42.059 0.202 0.000 1.125 64 L HN 0.496 nan 8.230 nan 0.000 0.452 65 M N 3.507 123.217 119.600 0.182 0.000 2.149 65 M HA 0.455 4.927 4.480 -0.014 0.000 0.342 65 M C -1.598 174.803 176.300 0.169 0.000 1.068 65 M CA -0.638 54.746 55.300 0.141 0.000 0.991 65 M CB 1.083 33.722 32.600 0.065 0.000 1.596 65 M HN 0.335 nan 8.290 nan 0.000 0.439 66 L N 4.753 126.086 121.223 0.184 0.000 2.329 66 L HA 0.554 4.886 4.340 -0.014 0.000 0.279 66 L C 0.131 177.163 176.870 0.271 0.000 1.014 66 L CA -0.257 54.702 54.840 0.198 0.000 0.814 66 L CB 1.644 43.792 42.059 0.150 0.000 1.257 66 L HN 0.658 nan 8.230 nan 0.000 0.424 67 R N 2.009 122.680 120.500 0.286 0.000 2.401 67 R HA 0.104 4.436 4.340 -0.014 0.000 0.299 67 R C 1.274 177.676 176.300 0.169 0.000 1.064 67 R CA 0.060 56.334 56.100 0.290 0.000 1.000 67 R CB 0.534 30.978 30.300 0.241 0.000 0.973 67 R HN 0.586 nan 8.270 nan 0.000 0.438 68 R N 2.983 123.530 120.500 0.078 0.000 2.092 68 R HA -0.148 4.184 4.340 -0.014 0.000 0.231 68 R C 1.622 177.957 176.300 0.058 0.000 1.119 68 R CA 1.820 57.948 56.100 0.046 0.000 0.970 68 R CB -0.039 30.246 30.300 -0.025 0.000 0.864 68 R HN 0.691 nan 8.270 nan 0.000 0.440 69 N N 0.675 119.391 118.700 0.028 0.000 2.396 69 N HA -0.151 4.581 4.740 -0.014 0.000 0.180 69 N C 0.383 175.987 175.510 0.156 0.000 1.028 69 N CA 1.549 54.622 53.050 0.038 0.000 0.893 69 N CB -0.182 38.276 38.487 -0.047 0.000 0.967 69 N HN 0.376 nan 8.380 nan 0.000 0.440 70 N N -0.329 118.499 118.700 0.214 0.000 2.118 70 N HA 0.138 4.869 4.740 -0.014 0.000 0.226 70 N C 0.506 176.255 175.510 0.399 0.000 1.305 70 N CA -0.236 53.052 53.050 0.397 0.000 0.890 70 N CB 0.065 38.723 38.487 0.285 0.000 1.118 70 N HN 0.129 nan 8.380 nan 0.000 0.511 71 L N -0.713 120.656 121.223 0.244 0.000 4.696 71 L HA -0.280 4.052 4.340 -0.014 0.000 0.425 71 L C -0.716 176.244 176.870 0.150 0.000 1.115 71 L CA 0.547 55.465 54.840 0.130 0.000 0.996 71 L CB -1.948 40.096 42.059 -0.024 0.000 2.077 71 L HN 0.268 nan 8.230 nan 0.000 0.792 72 Y N -0.072 120.252 120.300 0.041 0.000 2.497 72 Y HA 0.167 4.709 4.550 -0.013 0.000 0.334 72 Y C 0.972 176.910 175.900 0.065 0.000 1.199 72 Y CA -0.289 57.822 58.100 0.018 0.000 1.425 72 Y CB 0.793 39.263 38.460 0.016 0.000 1.291 72 Y HN -0.209 nan 8.280 nan 0.000 0.562 73 V N 6.292 126.269 119.914 0.105 0.000 2.488 73 V HA -0.062 4.050 4.120 -0.014 0.000 0.277 73 V C 0.627 176.932 176.094 0.352 0.000 1.046 73 V CA 0.313 62.745 62.300 0.220 0.000 0.986 73 V CB 1.036 32.996 31.823 0.229 0.000 0.989 73 V HN 0.937 nan 8.190 nan 0.000 0.475 74 M N 3.292 123.092 119.600 0.334 0.000 2.486 74 M HA 0.373 4.845 4.480 -0.014 0.000 0.264 74 M C 0.924 177.446 176.300 0.370 0.000 1.125 74 M CA 0.886 56.388 55.300 0.337 0.000 1.144 74 M CB 0.500 33.203 32.600 0.173 0.000 1.353 74 M HN 0.830 nan 8.290 nan 0.000 0.466 75 G N -0.369 108.594 108.800 0.271 0.000 2.315 75 G HA2 0.392 4.344 3.960 -0.014 0.000 0.294 75 G HA3 0.392 4.344 3.960 -0.014 0.000 0.294 75 G C -2.294 172.726 174.900 0.201 0.000 1.300 75 G CA -0.868 44.293 45.100 0.101 0.000 0.843 75 G HN 0.260 nan 8.290 nan 0.000 0.527 76 Y N -1.215 119.123 120.300 0.062 0.000 2.625 76 Y HA 0.865 5.406 4.550 -0.014 0.000 0.338 76 Y C -0.144 175.863 175.900 0.178 0.000 1.123 76 Y CA -0.850 57.305 58.100 0.092 0.000 1.046 76 Y CB 1.486 39.984 38.460 0.063 0.000 1.299 76 Y HN 1.256 nan 8.280 nan 0.000 0.464 77 S N 0.637 116.517 115.700 0.300 0.000 2.599 77 S HA 0.818 5.280 4.470 -0.014 0.000 0.294 77 S C -1.645 173.137 174.600 0.304 0.000 1.094 77 S CA -0.488 57.876 58.200 0.272 0.000 0.931 77 S CB 2.428 65.746 63.200 0.196 0.000 1.093 77 S HN 1.025 nan 8.310 nan 0.000 0.488 78 D N 0.193 120.762 120.400 0.282 0.000 2.602 78 D HA 0.334 4.966 4.640 -0.014 0.000 0.236 78 D C -1.207 175.209 176.300 0.193 0.000 1.209 78 D CA -0.698 53.430 54.000 0.212 0.000 0.831 78 D CB 1.429 42.348 40.800 0.199 0.000 1.478 78 D HN 0.514 nan 8.370 nan 0.000 0.438 79 L N 1.795 123.107 121.223 0.147 0.000 2.313 79 L HA 0.386 4.718 4.340 -0.014 0.000 0.282 79 L C -1.429 175.556 176.870 0.191 0.000 1.092 79 L CA -0.152 54.767 54.840 0.133 0.000 0.831 79 L CB 0.052 42.159 42.059 0.079 0.000 1.159 79 L HN 0.443 nan 8.230 nan 0.000 0.442 80 Y N 5.782 126.107 120.300 0.042 0.000 2.322 80 Y HA 0.341 4.883 4.550 -0.013 0.000 0.324 80 Y C 0.296 176.206 175.900 0.015 0.000 1.027 80 Y CA -1.203 56.918 58.100 0.035 0.000 1.179 80 Y CB 0.675 39.161 38.460 0.044 0.000 1.136 80 Y HN 0.772 nan 8.280 nan 0.000 0.449 81 N N 4.288 122.663 118.700 -0.543 0.000 2.716 81 N HA -0.205 4.527 4.740 -0.014 0.000 0.250 81 N C 1.003 176.378 175.510 -0.224 0.000 1.033 81 N CA 1.909 54.679 53.050 -0.467 0.000 0.727 81 N CB -1.210 36.843 38.487 -0.723 0.000 0.950 81 N HN 1.475 nan 8.380 nan 0.000 0.541 82 G N -1.989 106.739 108.800 -0.119 0.000 2.176 82 G HA2 -0.354 3.598 3.960 -0.014 0.000 0.253 82 G HA3 -0.354 3.598 3.960 -0.014 0.000 0.253 82 G C 0.055 174.943 174.900 -0.019 0.000 0.979 82 G CA 0.789 45.856 45.100 -0.055 0.000 0.641 82 G HN 0.546 nan 8.290 nan 0.000 0.530 83 K N -0.458 119.938 120.400 -0.006 0.000 2.156 83 K HA 0.582 4.894 4.320 -0.014 0.000 0.250 83 K C 0.021 176.670 176.600 0.083 0.000 0.955 83 K CA -0.551 55.760 56.287 0.039 0.000 0.855 83 K CB 2.074 34.600 32.500 0.044 0.000 1.101 83 K HN 0.189 nan 8.250 nan 0.000 0.434 84 c N 3.127 121.782 118.600 0.091 0.000 2.416 84 c HA 0.207 4.769 4.570 -0.014 0.000 0.355 84 c C 0.258 174.431 174.090 0.139 0.000 1.211 84 c CA -0.353 56.048 56.329 0.120 0.000 1.699 84 c CB -1.177 41.402 42.510 0.114 0.000 2.310 84 c HN 0.702 nan 8.230 nan 0.000 0.539 85 R N 5.289 125.854 120.500 0.108 0.000 2.207 85 R HA 0.438 4.770 4.340 -0.014 0.000 0.334 85 R C -1.090 175.152 176.300 -0.097 0.000 1.013 85 R CA -0.409 55.654 56.100 -0.062 0.000 0.858 85 R CB 0.463 30.745 30.300 -0.031 0.000 1.094 85 R HN 0.838 nan 8.270 nan 0.000 0.457 86 Y N 1.314 121.476 120.300 -0.230 0.000 2.341 86 Y HA 0.463 5.005 4.550 -0.014 0.000 0.337 86 Y C -1.138 174.520 175.900 -0.403 0.000 1.014 86 Y CA -1.183 56.795 58.100 -0.203 0.000 1.111 86 Y CB 1.091 39.480 38.460 -0.120 0.000 1.194 86 Y HN 0.502 nan 8.280 nan 0.000 0.462 87 H N 4.651 123.527 119.070 -0.324 0.000 2.792 87 H HA 0.514 5.062 4.556 -0.014 0.000 0.298 87 H C -0.945 174.159 175.328 -0.373 0.000 1.042 87 H CA -0.893 54.851 56.048 -0.507 0.000 1.300 87 H CB 0.733 29.856 29.762 -1.065 0.000 1.431 87 H HN 0.736 nan 8.280 nan 0.000 0.496 88 I N 2.961 123.467 120.570 -0.106 0.000 2.377 88 I HA 0.212 4.374 4.170 -0.014 0.000 0.293 88 I C -0.076 176.004 176.117 -0.062 0.000 0.987 88 I CA -0.865 60.413 61.300 -0.037 0.000 1.185 88 I CB 1.004 39.035 38.000 0.052 0.000 1.341 88 I HN 0.316 nan 8.210 nan 0.000 0.455 89 F N 4.325 124.270 119.950 -0.009 0.000 2.545 89 F HA -0.039 4.481 4.527 -0.011 0.000 0.348 89 F C 1.717 177.504 175.800 -0.021 0.000 1.163 89 F CA 0.106 58.084 58.000 -0.036 0.000 1.331 89 F CB 0.346 39.354 39.000 0.013 0.000 1.138 89 F HN 0.584 nan 8.300 nan 0.000 0.602 90 N N 0.803 119.636 118.700 0.222 0.000 2.383 90 N HA -0.081 4.651 4.740 -0.014 0.000 0.192 90 N C 0.019 175.595 175.510 0.110 0.000 1.141 90 N CA 0.475 53.600 53.050 0.125 0.000 0.851 90 N CB -0.656 37.891 38.487 0.100 0.000 0.976 90 N HN 0.571 nan 8.380 nan 0.000 0.465 91 D N -0.039 120.433 120.400 0.120 0.000 2.501 91 D HA 0.122 4.754 4.640 -0.014 0.000 0.226 91 D C 0.637 176.973 176.300 0.059 0.000 1.198 91 D CA -0.602 53.438 54.000 0.067 0.000 0.830 91 D CB -0.422 40.394 40.800 0.027 0.000 1.014 91 D HN 0.581 nan 8.370 nan 0.000 0.496 92 I N -2.487 118.130 120.570 0.078 0.000 2.910 92 I HA 0.618 4.780 4.170 -0.014 0.000 0.310 92 I C 0.258 176.405 176.117 0.050 0.000 1.043 92 I CA -1.209 60.130 61.300 0.064 0.000 1.053 92 I CB 2.063 40.113 38.000 0.083 0.000 1.242 92 I HN -0.095 nan 8.210 nan 0.000 0.452 93 S N 2.000 117.726 115.700 0.042 0.000 2.596 93 S HA 0.088 4.550 4.470 -0.014 0.000 0.260 93 S C 1.295 175.913 174.600 0.030 0.000 1.336 93 S CA 0.012 58.231 58.200 0.033 0.000 0.993 93 S CB 1.182 64.400 63.200 0.030 0.000 0.923 93 S HN 0.954 nan 8.310 nan 0.000 0.567 94 S N 0.582 116.296 115.700 0.024 0.000 2.383 94 S HA -0.186 4.276 4.470 -0.014 0.000 0.229 94 S C 1.972 176.581 174.600 0.015 0.000 1.030 94 S CA 1.595 59.805 58.200 0.018 0.000 1.002 94 S CB -1.941 61.268 63.200 0.015 0.000 0.829 94 S HN 1.069 nan 8.310 nan 0.000 0.467 95 T N -0.248 114.319 114.554 0.022 0.000 2.857 95 T HA 0.046 4.388 4.350 -0.014 0.000 0.266 95 T C 1.670 176.391 174.700 0.036 0.000 1.048 95 T CA 1.251 63.367 62.100 0.026 0.000 1.139 95 T CB -0.580 68.306 68.868 0.031 0.000 0.874 95 T HN 0.487 nan 8.240 nan 0.000 0.455 96 E N 1.103 121.331 120.200 0.048 0.000 2.106 96 E HA -0.016 4.326 4.350 -0.014 0.000 0.192 96 E C 2.568 179.160 176.600 -0.014 0.000 0.984 96 E CA 1.090 57.523 56.400 0.055 0.000 0.806 96 E CB -0.192 29.560 29.700 0.086 0.000 0.750 96 E HN 0.456 nan 8.360 nan 0.000 0.458 97 S N -0.167 115.530 115.700 -0.006 0.000 2.368 97 S HA -0.161 4.301 4.470 -0.014 0.000 0.225 97 S C 2.002 176.561 174.600 -0.069 0.000 1.030 97 S CA 1.512 59.696 58.200 -0.026 0.000 0.999 97 S CB -0.370 62.831 63.200 0.002 0.000 0.844 97 S HN 0.337 nan 8.310 nan 0.000 0.459 98 T N 2.158 116.681 114.554 -0.052 0.000 2.684 98 T HA -0.131 4.211 4.350 -0.014 0.000 0.267 98 T C 1.388 176.029 174.700 -0.098 0.000 1.036 98 T CA 1.547 63.604 62.100 -0.071 0.000 1.148 98 T CB -0.545 68.302 68.868 -0.035 0.000 0.863 98 T HN 0.323 nan 8.240 nan 0.000 0.436 99 D N 0.630 120.980 120.400 -0.083 0.000 2.144 99 D HA -0.049 4.583 4.640 -0.014 0.000 0.199 99 D C 2.237 178.385 176.300 -0.254 0.000 0.984 99 D CA 0.549 54.471 54.000 -0.130 0.000 0.834 99 D CB -0.510 40.236 40.800 -0.090 0.000 0.955 99 D HN 0.216 nan 8.370 nan 0.000 0.465 100 V N 1.077 120.835 119.914 -0.259 0.000 2.307 100 V HA -0.223 3.889 4.120 -0.014 0.000 0.245 100 V C 2.246 178.203 176.094 -0.228 0.000 1.045 100 V CA 1.580 63.736 62.300 -0.241 0.000 1.024 100 V CB -0.490 31.243 31.823 -0.150 0.000 0.651 100 V HN 0.182 nan 8.190 nan 0.000 0.449 101 E N 0.612 120.639 120.200 -0.288 0.000 2.049 101 E HA -0.259 4.083 4.350 -0.014 0.000 0.198 101 E C 2.025 178.429 176.600 -0.327 0.000 1.007 101 E CA 1.760 57.866 56.400 -0.490 0.000 0.809 101 E CB -0.265 29.143 29.700 -0.487 0.000 0.749 101 E HN 0.549 nan 8.360 nan 0.000 0.450 102 N N -0.478 118.097 118.700 -0.209 0.000 2.409 102 N HA -0.039 4.693 4.740 -0.014 0.000 0.179 102 N C 1.555 177.010 175.510 -0.091 0.000 1.032 102 N CA 0.974 53.946 53.050 -0.130 0.000 0.898 102 N CB -0.021 38.415 38.487 -0.085 0.000 0.971 102 N HN 0.098 nan 8.380 nan 0.000 0.441 103 T N 0.957 115.447 114.554 -0.107 0.000 2.901 103 T HA 0.185 4.527 4.350 -0.014 0.000 0.252 103 T C 2.111 176.789 174.700 -0.036 0.000 1.035 103 T CA 0.208 62.272 62.100 -0.060 0.000 1.142 103 T CB 0.025 68.834 68.868 -0.097 0.000 0.869 103 T HN 0.052 nan 8.240 nan 0.000 0.442 104 L N 0.399 121.590 121.223 -0.054 0.000 2.056 104 L HA 0.011 4.343 4.340 -0.014 0.000 0.207 104 L C 0.602 177.477 176.870 0.009 0.000 1.078 104 L CA 0.690 55.530 54.840 0.001 0.000 0.749 104 L CB -0.109 41.963 42.059 0.023 0.000 0.901 104 L HN 0.297 nan 8.230 nan 0.000 0.433 105 c N -0.466 118.109 118.600 -0.043 0.000 3.335 105 c HA 0.274 4.835 4.570 -0.014 0.000 0.217 105 c C -1.270 172.791 174.090 -0.048 0.000 1.330 105 c CA -0.966 55.349 56.329 -0.023 0.000 1.470 105 c CB 0.257 42.766 42.510 -0.001 0.000 1.806 105 c HN 0.164 nan 8.230 nan 0.000 0.468 106 P HA -0.095 nan 4.420 nan 0.000 0.220 106 P C 0.426 177.715 177.300 -0.019 0.000 1.148 106 P CA 1.308 64.393 63.100 -0.025 0.000 0.803 106 P CB 0.064 31.761 31.700 -0.005 0.000 0.782 107 N N 0.043 118.739 118.700 -0.005 0.000 2.415 107 N HA 0.032 4.764 4.740 -0.014 0.000 0.246 107 N C 0.901 176.412 175.510 0.001 0.000 1.078 107 N CA 0.146 53.197 53.050 0.001 0.000 0.942 107 N CB 0.431 38.924 38.487 0.011 0.000 1.140 107 N HN -0.081 nan 8.380 nan 0.000 0.501 108 S N 2.833 118.529 115.700 -0.007 0.000 2.515 108 S HA -0.006 4.455 4.470 -0.014 0.000 0.231 108 S C 0.902 175.510 174.600 0.014 0.000 0.987 108 S CA 0.419 58.615 58.200 -0.007 0.000 0.936 108 S CB 0.050 63.240 63.200 -0.017 0.000 0.766 108 S HN 0.482 nan 8.310 nan 0.000 0.528 109 N N 1.592 120.300 118.700 0.014 0.000 2.336 109 N HA 0.120 4.852 4.740 -0.014 0.000 0.189 109 N C 0.666 176.190 175.510 0.023 0.000 1.113 109 N CA 0.814 53.875 53.050 0.017 0.000 0.858 109 N CB 0.580 39.073 38.487 0.010 0.000 0.970 109 N HN 0.675 nan 8.380 nan 0.000 0.471 110 S N -0.547 115.172 115.700 0.031 0.000 2.741 110 S HA 0.257 4.719 4.470 -0.014 0.000 0.247 110 S C 0.285 174.921 174.600 0.060 0.000 1.050 110 S CA -0.825 57.397 58.200 0.035 0.000 1.025 110 S CB 0.376 63.592 63.200 0.026 0.000 0.897 110 S HN 0.244 nan 8.310 nan 0.000 0.508 111 R N 0.157 120.711 120.500 0.090 0.000 2.892 111 R HA 0.773 5.105 4.340 -0.014 0.000 0.265 111 R C -1.062 175.330 176.300 0.153 0.000 1.025 111 R CA -0.791 55.409 56.100 0.168 0.000 0.982 111 R CB 1.163 31.602 30.300 0.232 0.000 1.185 111 R HN 0.247 nan 8.270 nan 0.000 0.484 112 E N 1.385 121.635 120.200 0.083 0.000 2.304 112 E HA 0.195 4.537 4.350 -0.014 0.000 0.277 112 E C -1.568 174.615 176.600 -0.695 0.000 0.898 112 E CA -0.857 55.452 56.400 -0.152 0.000 0.764 112 E CB 2.171 31.823 29.700 -0.079 0.000 1.216 112 E HN 0.558 nan 8.360 nan 0.000 0.419 113 K N 3.618 123.531 120.400 -0.811 0.000 2.249 113 K HA 0.208 4.520 4.320 -0.014 0.000 0.280 113 K C -0.852 175.337 176.600 -0.685 0.000 1.033 113 K CA -0.298 55.323 56.287 -1.111 0.000 0.946 113 K CB 0.814 32.981 32.500 -0.556 0.000 1.005 113 K HN 0.380 nan 8.250 nan 0.000 0.469 114 K N 3.691 123.641 120.400 -0.749 0.000 2.723 114 K HA 0.251 4.563 4.320 -0.014 0.000 0.229 114 K C -1.148 175.196 176.600 -0.425 0.000 1.022 114 K CA -0.498 55.455 56.287 -0.557 0.000 1.045 114 K CB 1.196 33.319 32.500 -0.628 0.000 1.227 114 K HN 0.763 nan 8.250 nan 0.000 0.516 115 A N 3.790 126.451 122.820 -0.266 0.000 2.448 115 A HA 0.261 4.572 4.320 -0.014 0.000 0.239 115 A C 0.190 177.685 177.584 -0.148 0.000 1.080 115 A CA -0.078 51.853 52.037 -0.176 0.000 0.779 115 A CB 0.047 18.980 19.000 -0.111 0.000 1.026 115 A HN 0.743 nan 8.150 nan 0.000 0.499 116 I N 2.127 122.573 120.570 -0.206 0.000 2.287 116 I HA 0.107 4.269 4.170 -0.014 0.000 0.290 116 I C 0.051 175.971 176.117 -0.327 0.000 1.069 116 I CA -0.222 60.849 61.300 -0.380 0.000 1.237 116 I CB 0.417 38.016 38.000 -0.668 0.000 1.418 116 I HN 0.518 nan 8.210 nan 0.000 0.481 117 N N 7.694 126.284 118.700 -0.183 0.000 2.843 117 N HA 0.132 4.864 4.740 -0.014 0.000 0.284 117 N C -0.956 174.670 175.510 0.193 0.000 1.274 117 N CA 0.123 53.187 53.050 0.023 0.000 1.045 117 N CB -0.088 38.449 38.487 0.083 0.000 1.370 117 N HN 0.584 nan 8.380 nan 0.000 0.525 118 Y N -2.458 117.945 120.300 0.171 0.000 2.713 118 Y HA 0.377 4.919 4.550 -0.014 0.000 0.335 118 Y C -0.549 175.521 175.900 0.284 0.000 1.222 118 Y CA -1.827 56.386 58.100 0.187 0.000 1.061 118 Y CB 0.230 38.792 38.460 0.169 0.000 1.314 118 Y HN -0.077 nan 8.280 nan 0.000 0.453 119 N N -0.565 118.357 118.700 0.370 0.000 2.413 119 N HA 0.386 5.118 4.740 -0.014 0.000 0.266 119 N C 0.243 175.795 175.510 0.070 0.000 1.238 119 N CA -0.173 52.982 53.050 0.176 0.000 0.972 119 N CB 1.232 39.772 38.487 0.087 0.000 1.210 119 N HN 0.805 nan 8.380 nan 0.000 0.547 120 S N -2.317 113.142 115.700 -0.400 0.000 2.577 120 S HA 0.084 4.546 4.470 -0.014 0.000 0.219 120 S C 0.100 174.501 174.600 -0.332 0.000 0.962 120 S CA -0.495 57.248 58.200 -0.761 0.000 0.921 120 S CB -0.608 61.747 63.200 -1.409 0.000 0.789 120 S HN 0.622 nan 8.310 nan 0.000 0.497 121 Q N 0.391 120.113 119.800 -0.130 0.000 2.364 121 Q HA 0.188 4.519 4.340 -0.014 0.000 0.267 121 Q C 0.103 176.091 176.000 -0.021 0.000 0.999 121 Q CA -0.243 55.518 55.803 -0.069 0.000 0.886 121 Q CB 0.303 29.056 28.738 0.024 0.000 1.243 121 Q HN 0.375 nan 8.270 nan 0.000 0.415 122 Y N 0.746 121.054 120.300 0.014 0.000 2.207 122 Y HA -0.293 4.248 4.550 -0.015 0.000 0.287 122 Y C 2.602 178.513 175.900 0.019 0.000 1.156 122 Y CA 1.635 59.741 58.100 0.011 0.000 1.182 122 Y CB -0.500 37.962 38.460 0.003 0.000 0.979 122 Y HN 0.737 nan 8.280 nan 0.000 0.521 123 S N -1.506 114.304 115.700 0.183 0.000 2.370 123 S HA -0.224 4.237 4.470 -0.014 0.000 0.226 123 S C 2.009 176.658 174.600 0.082 0.000 1.033 123 S CA 1.820 60.085 58.200 0.109 0.000 1.011 123 S CB -1.168 62.083 63.200 0.084 0.000 0.852 123 S HN 0.441 nan 8.310 nan 0.000 0.457 124 T N 3.226 117.831 114.554 0.086 0.000 2.708 124 T HA 0.110 4.452 4.350 -0.014 0.000 0.266 124 T C 1.792 176.517 174.700 0.041 0.000 1.037 124 T CA 1.497 63.639 62.100 0.070 0.000 1.146 124 T CB -0.598 68.345 68.868 0.125 0.000 0.865 124 T HN 0.309 nan 8.240 nan 0.000 0.435 125 L N 0.751 122.040 121.223 0.110 0.000 2.042 125 L HA -0.185 4.147 4.340 -0.014 0.000 0.210 125 L C 2.896 179.798 176.870 0.054 0.000 1.076 125 L CA 1.467 56.375 54.840 0.114 0.000 0.749 125 L CB -0.673 41.510 42.059 0.207 0.000 0.893 125 L HN 0.338 nan 8.230 nan 0.000 0.432 126 Q N -0.228 119.613 119.800 0.069 0.000 2.050 126 Q HA -0.192 4.140 4.340 -0.014 0.000 0.202 126 Q C 2.099 178.099 176.000 -0.001 0.000 0.980 126 Q CA 1.571 57.393 55.803 0.031 0.000 0.840 126 Q CB -0.148 28.609 28.738 0.033 0.000 0.898 126 Q HN 0.476 nan 8.270 nan 0.000 0.424 127 N N 0.475 119.171 118.700 -0.007 0.000 2.069 127 N HA -0.149 4.583 4.740 -0.014 0.000 0.191 127 N C 1.479 176.952 175.510 -0.060 0.000 1.031 127 N CA 1.104 54.138 53.050 -0.027 0.000 0.852 127 N CB -0.131 38.342 38.487 -0.023 0.000 1.018 127 N HN 0.096 nan 8.380 nan 0.000 0.423 128 K N 0.909 121.237 120.400 -0.120 0.000 2.147 128 K HA 0.061 4.373 4.320 -0.014 0.000 0.205 128 K C 1.618 178.168 176.600 -0.083 0.000 1.049 128 K CA 0.749 56.931 56.287 -0.175 0.000 0.936 128 K CB -0.419 31.823 32.500 -0.429 0.000 0.722 128 K HN 0.189 nan 8.250 nan 0.000 0.446 129 A N 0.207 123.000 122.820 -0.044 0.000 2.235 129 A HA 0.229 4.540 4.320 -0.014 0.000 0.208 129 A C 1.295 178.871 177.584 -0.014 0.000 1.172 129 A CA 0.979 53.008 52.037 -0.014 0.000 0.786 129 A CB -0.363 18.638 19.000 0.001 0.000 0.804 129 A HN 0.367 nan 8.150 nan 0.000 0.479 130 G N -1.028 107.760 108.800 -0.020 0.000 2.147 130 G HA2 -0.096 3.856 3.960 -0.014 0.000 0.244 130 G HA3 -0.096 3.856 3.960 -0.014 0.000 0.244 130 G C 0.221 175.113 174.900 -0.014 0.000 1.005 130 G CA 0.622 45.712 45.100 -0.015 0.000 0.713 130 G HN 1.786 nan 8.290 nan 0.000 0.515 131 V N -2.498 117.407 119.914 -0.014 0.000 2.769 131 V HA 0.896 5.008 4.120 -0.014 0.000 0.312 131 V C 1.140 177.226 176.094 -0.013 0.000 1.061 131 V CA 0.413 62.703 62.300 -0.016 0.000 0.931 131 V CB 1.607 33.415 31.823 -0.024 0.000 1.010 131 V HN 0.923 nan 8.190 nan 0.000 0.433 132 S N 1.301 116.993 115.700 -0.013 0.000 2.496 132 S HA 0.186 4.648 4.470 -0.014 0.000 0.224 132 S C 0.840 175.432 174.600 -0.014 0.000 0.996 132 S CA 0.606 58.800 58.200 -0.009 0.000 0.927 132 S CB -0.089 63.106 63.200 -0.008 0.000 0.774 132 S HN 1.469 nan 8.310 nan 0.000 0.524 133 S N 0.856 116.541 115.700 -0.025 0.000 2.533 133 S HA 0.393 4.855 4.470 -0.014 0.000 0.271 133 S C 0.456 175.020 174.600 -0.061 0.000 1.143 133 S CA -0.954 57.221 58.200 -0.042 0.000 0.891 133 S CB 1.363 64.538 63.200 -0.043 0.000 1.105 133 S HN 0.454 nan 8.310 nan 0.000 0.468 134 R N 1.999 122.441 120.500 -0.096 0.000 2.357 134 R HA 0.003 4.334 4.340 -0.014 0.000 0.202 134 R C 1.488 177.713 176.300 -0.125 0.000 1.047 134 R CA 1.533 57.560 56.100 -0.122 0.000 1.034 134 R CB -0.742 29.444 30.300 -0.191 0.000 0.875 134 R HN 0.590 nan 8.270 nan 0.000 0.473 135 S N 0.881 116.520 115.700 -0.101 0.000 2.440 135 S HA -0.192 4.270 4.470 -0.014 0.000 0.238 135 S C 1.615 176.170 174.600 -0.074 0.000 1.010 135 S CA 1.032 59.184 58.200 -0.080 0.000 0.972 135 S CB -0.121 63.047 63.200 -0.052 0.000 0.774 135 S HN 0.553 nan 8.310 nan 0.000 0.501 136 Q N 0.331 120.090 119.800 -0.067 0.000 2.451 136 Q HA 0.255 4.587 4.340 -0.014 0.000 0.206 136 Q C -0.515 175.443 176.000 -0.070 0.000 0.947 136 Q CA 0.162 55.931 55.803 -0.057 0.000 0.937 136 Q CB 0.377 29.090 28.738 -0.042 0.000 1.025 136 Q HN 0.398 nan 8.270 nan 0.000 0.511 137 V N 2.255 122.114 119.914 -0.092 0.000 2.311 137 V HA 0.117 4.229 4.120 -0.014 0.000 0.275 137 V C -0.043 175.957 176.094 -0.157 0.000 1.022 137 V CA -0.550 61.689 62.300 -0.102 0.000 0.830 137 V CB 1.214 32.984 31.823 -0.087 0.000 1.012 137 V HN 0.210 nan 8.190 nan 0.000 0.452 138 Q N 3.903 123.609 119.800 -0.157 0.000 2.392 138 Q HA 0.405 4.737 4.340 -0.014 0.000 0.262 138 Q C -0.642 175.170 176.000 -0.313 0.000 1.003 138 Q CA 0.036 55.697 55.803 -0.238 0.000 0.888 138 Q CB 1.130 29.767 28.738 -0.169 0.000 1.260 138 Q HN 0.579 nan 8.270 nan 0.000 0.435 139 L N 0.488 121.376 121.223 -0.558 0.000 2.358 139 L HA 0.847 5.179 4.340 -0.014 0.000 0.268 139 L C 0.420 177.016 176.870 -0.456 0.000 1.032 139 L CA -0.638 53.858 54.840 -0.574 0.000 0.805 139 L CB 1.646 43.177 42.059 -0.879 0.000 1.253 139 L HN 0.834 nan 8.230 nan 0.000 0.452 140 G N 0.248 108.915 108.800 -0.221 0.000 2.347 140 G HA2 0.172 4.123 3.960 -0.014 0.000 0.303 140 G HA3 0.172 4.123 3.960 -0.014 0.000 0.303 140 G C -0.027 174.783 174.900 -0.149 0.000 1.481 140 G CA -0.800 44.238 45.100 -0.103 0.000 0.914 140 G HN 0.288 nan 8.290 nan 0.000 0.638 141 I N 0.408 120.830 120.570 -0.247 0.000 2.202 141 I HA -0.108 4.054 4.170 -0.014 0.000 0.242 141 I C 2.777 178.797 176.117 -0.163 0.000 1.091 141 I CA 1.367 62.506 61.300 -0.269 0.000 1.368 141 I CB -0.719 36.954 38.000 -0.545 0.000 1.058 141 I HN 0.488 nan 8.210 nan 0.000 0.410 142 Q N 0.473 120.187 119.800 -0.144 0.000 2.124 142 Q HA -0.104 4.228 4.340 -0.014 0.000 0.202 142 Q C 2.365 178.319 176.000 -0.076 0.000 0.977 142 Q CA 1.320 57.066 55.803 -0.096 0.000 0.850 142 Q CB -0.297 28.395 28.738 -0.077 0.000 0.901 142 Q HN 0.526 nan 8.270 nan 0.000 0.429 143 I N 0.369 120.891 120.570 -0.080 0.000 2.179 143 I HA -0.292 3.869 4.170 -0.014 0.000 0.242 143 I C 2.265 178.357 176.117 -0.042 0.000 1.088 143 I CA 0.697 61.958 61.300 -0.065 0.000 1.357 143 I CB -0.300 37.648 38.000 -0.086 0.000 1.051 143 I HN 0.155 nan 8.210 nan 0.000 0.409 144 L N 1.265 122.463 121.223 -0.041 0.000 2.012 144 L HA -0.259 4.073 4.340 -0.014 0.000 0.210 144 L C 2.136 179.015 176.870 0.014 0.000 1.073 144 L CA 2.096 56.944 54.840 0.014 0.000 0.748 144 L CB -1.012 41.060 42.059 0.020 0.000 0.891 144 L HN 0.254 nan 8.230 nan 0.000 0.431 145 N N -1.275 117.403 118.700 -0.037 0.000 2.069 145 N HA -0.255 4.477 4.740 -0.014 0.000 0.191 145 N C 2.096 177.573 175.510 -0.056 0.000 1.031 145 N CA 1.782 54.797 53.050 -0.057 0.000 0.852 145 N CB -0.366 38.074 38.487 -0.078 0.000 1.018 145 N HN 0.468 nan 8.380 nan 0.000 0.423 146 S N -0.402 115.268 115.700 -0.050 0.000 2.368 146 S HA -0.126 4.336 4.470 -0.014 0.000 0.225 146 S C 1.257 175.820 174.600 -0.062 0.000 1.030 146 S CA 1.561 59.729 58.200 -0.052 0.000 0.999 146 S CB -0.553 62.620 63.200 -0.044 0.000 0.844 146 S HN 0.372 nan 8.310 nan 0.000 0.459 147 D N 1.112 121.491 120.400 -0.034 0.000 2.144 147 D HA 0.013 4.644 4.640 -0.014 0.000 0.200 147 D C 1.857 178.048 176.300 -0.181 0.000 0.978 147 D CA 0.884 54.863 54.000 -0.035 0.000 0.833 147 D CB -0.411 40.460 40.800 0.119 0.000 0.961 147 D HN 0.465 nan 8.370 nan 0.000 0.470 148 I N 0.881 121.351 120.570 -0.167 0.000 2.208 148 I HA -0.206 3.956 4.170 -0.014 0.000 0.245 148 I C 2.437 178.379 176.117 -0.292 0.000 1.097 148 I CA 1.517 62.618 61.300 -0.333 0.000 1.363 148 I CB -0.395 37.503 38.000 -0.170 0.000 1.051 148 I HN 0.036 nan 8.210 nan 0.000 0.413 149 G N 0.479 109.173 108.800 -0.177 0.000 2.509 149 G HA2 -0.173 3.779 3.960 -0.014 0.000 0.218 149 G HA3 -0.173 3.779 3.960 -0.014 0.000 0.218 149 G C 1.623 176.441 174.900 -0.136 0.000 1.124 149 G CA 0.259 45.280 45.100 -0.131 0.000 0.776 149 G HN 0.360 nan 8.290 nan 0.000 0.547 150 K N -0.568 119.725 120.400 -0.177 0.000 2.432 150 K HA 0.243 4.555 4.320 -0.014 0.000 0.196 150 K C 1.634 178.081 176.600 -0.255 0.000 1.038 150 K CA 0.385 56.575 56.287 -0.162 0.000 0.986 150 K CB 0.171 32.586 32.500 -0.143 0.000 0.782 150 K HN 0.377 nan 8.250 nan 0.000 0.485 151 I N -1.284 119.041 120.570 -0.408 0.000 3.873 151 I HA -0.039 4.123 4.170 -0.014 0.000 0.284 151 I C 0.716 176.673 176.117 -0.266 0.000 1.186 151 I CA -0.160 60.773 61.300 -0.611 0.000 1.362 151 I CB 0.588 37.964 38.000 -1.041 0.000 1.432 151 I HN -0.160 nan 8.210 nan 0.000 0.454 152 S N 1.017 116.576 115.700 -0.234 0.000 2.498 152 S HA 0.296 4.758 4.470 -0.014 0.000 0.281 152 S C 1.084 175.703 174.600 0.032 0.000 1.265 152 S CA 0.711 58.858 58.200 -0.087 0.000 1.071 152 S CB 0.113 63.247 63.200 -0.109 0.000 0.894 152 S HN 0.699 nan 8.310 nan 0.000 0.491 153 G N 3.180 112.068 108.800 0.146 0.000 2.168 153 G HA2 -0.223 3.729 3.960 -0.014 0.000 0.263 153 G HA3 -0.223 3.729 3.960 -0.014 0.000 0.263 153 G C 0.084 175.179 174.900 0.325 0.000 0.977 153 G CA 0.280 45.540 45.100 0.267 0.000 0.659 153 G HN 0.960 nan 8.290 nan 0.000 0.533 154 V N 1.689 121.726 119.914 0.205 0.000 2.439 154 V HA 0.467 4.579 4.120 -0.014 0.000 0.282 154 V C 1.833 177.980 176.094 0.088 0.000 1.039 154 V CA 0.446 62.856 62.300 0.184 0.000 0.913 154 V CB 1.424 33.342 31.823 0.158 0.000 0.983 154 V HN 0.742 nan 8.190 nan 0.000 0.460 155 S N 3.189 118.952 115.700 0.105 0.000 2.359 155 S HA -0.119 4.343 4.470 -0.014 0.000 0.224 155 S C 0.909 175.373 174.600 -0.226 0.000 1.035 155 S CA 1.517 59.664 58.200 -0.088 0.000 1.018 155 S CB -0.097 63.182 63.200 0.131 0.000 0.876 155 S HN 0.780 nan 8.310 nan 0.000 0.448 156 T N 0.798 115.288 114.554 -0.107 0.000 2.916 156 T HA 0.629 4.970 4.350 -0.014 0.000 0.305 156 T C -1.772 172.880 174.700 -0.079 0.000 1.119 156 T CA -0.993 60.961 62.100 -0.244 0.000 1.008 156 T CB 1.220 69.989 68.868 -0.164 0.000 1.129 156 T HN 0.456 nan 8.240 nan 0.000 0.480 157 F N -0.030 119.905 119.950 -0.025 0.000 2.668 157 F HA 0.726 5.245 4.527 -0.014 0.000 0.309 157 F C 0.074 175.883 175.800 0.014 0.000 1.117 157 F CA -1.173 56.822 58.000 -0.008 0.000 0.951 157 F CB 0.498 39.487 39.000 -0.018 0.000 1.323 157 F HN 0.587 nan 8.300 nan 0.000 0.451 158 T N -2.198 112.502 114.554 0.243 0.000 2.849 158 T HA 0.209 4.551 4.350 -0.014 0.000 0.284 158 T C 0.340 175.186 174.700 0.243 0.000 1.004 158 T CA -0.233 61.960 62.100 0.154 0.000 1.021 158 T CB 0.903 69.832 68.868 0.101 0.000 1.013 158 T HN 0.586 nan 8.240 nan 0.000 0.527 159 D N -0.028 120.473 120.400 0.169 0.000 2.178 159 D HA -0.083 4.549 4.640 -0.014 0.000 0.201 159 D C 1.892 178.272 176.300 0.134 0.000 0.980 159 D CA 1.172 55.289 54.000 0.195 0.000 0.842 159 D CB -0.150 40.712 40.800 0.103 0.000 0.948 159 D HN 0.754 nan 8.370 nan 0.000 0.472 160 K N 0.340 120.790 120.400 0.083 0.000 2.026 160 K HA -0.116 4.196 4.320 -0.014 0.000 0.208 160 K C 1.898 178.546 176.600 0.080 0.000 1.048 160 K CA 1.430 57.748 56.287 0.053 0.000 0.929 160 K CB -0.056 32.463 32.500 0.032 0.000 0.713 160 K HN -0.057 nan 8.250 nan 0.000 0.439 161 T N 1.016 115.632 114.554 0.105 0.000 2.684 161 T HA -0.196 4.146 4.350 -0.014 0.000 0.267 161 T C 1.652 176.397 174.700 0.076 0.000 1.036 161 T CA 1.799 63.945 62.100 0.076 0.000 1.148 161 T CB -0.204 68.715 68.868 0.084 0.000 0.863 161 T HN 0.449 nan 8.240 nan 0.000 0.436 162 E N 0.644 120.946 120.200 0.169 0.000 2.051 162 E HA -0.107 4.235 4.350 -0.014 0.000 0.192 162 E C 2.399 179.144 176.600 0.242 0.000 0.991 162 E CA 1.012 57.526 56.400 0.192 0.000 0.799 162 E CB -0.208 29.750 29.700 0.429 0.000 0.748 162 E HN 0.467 nan 8.360 nan 0.000 0.449 163 A N 0.913 123.874 122.820 0.235 0.000 1.930 163 A HA -0.197 4.115 4.320 -0.014 0.000 0.217 163 A C 1.921 179.573 177.584 0.114 0.000 1.175 163 A CA 1.454 53.609 52.037 0.197 0.000 0.627 163 A CB -0.439 18.608 19.000 0.078 0.000 0.815 163 A HN 0.314 nan 8.150 nan 0.000 0.443 164 E N -1.195 119.053 120.200 0.080 0.000 2.051 164 E HA -0.196 4.146 4.350 -0.014 0.000 0.192 164 E C 1.771 178.388 176.600 0.028 0.000 0.991 164 E CA 1.380 57.803 56.400 0.037 0.000 0.799 164 E CB -0.304 29.412 29.700 0.026 0.000 0.748 164 E HN 0.745 nan 8.360 nan 0.000 0.449 165 F N 1.509 121.410 119.950 -0.082 0.000 2.095 165 F HA -0.237 4.283 4.527 -0.013 0.000 0.298 165 F C 1.970 177.713 175.800 -0.095 0.000 1.104 165 F CA 1.317 59.235 58.000 -0.136 0.000 1.232 165 F CB -0.087 38.757 39.000 -0.260 0.000 0.987 165 F HN -0.077 nan 8.300 nan 0.000 0.475 166 L N -0.027 121.049 121.223 -0.245 0.000 2.046 166 L HA -0.230 4.102 4.340 -0.014 0.000 0.208 166 L C 2.505 179.284 176.870 -0.152 0.000 1.077 166 L CA 1.145 55.833 54.840 -0.255 0.000 0.747 166 L CB -0.768 41.365 42.059 0.124 0.000 0.896 166 L HN 0.254 nan 8.230 nan 0.000 0.432 167 L N -1.001 120.201 121.223 -0.036 0.000 2.012 167 L HA -0.226 4.106 4.340 -0.014 0.000 0.210 167 L C 2.490 179.320 176.870 -0.067 0.000 1.073 167 L CA 1.060 55.912 54.840 0.020 0.000 0.748 167 L CB -0.506 41.571 42.059 0.029 0.000 0.891 167 L HN 0.069 nan 8.230 nan 0.000 0.431 168 V N -0.294 119.531 119.914 -0.149 0.000 2.307 168 V HA -0.247 3.865 4.120 -0.014 0.000 0.245 168 V C 2.677 178.662 176.094 -0.181 0.000 1.045 168 V CA 1.770 63.974 62.300 -0.161 0.000 1.024 168 V CB -0.835 30.899 31.823 -0.148 0.000 0.651 168 V HN 0.471 nan 8.190 nan 0.000 0.449 169 A N -0.063 122.540 122.820 -0.362 0.000 1.873 169 A HA -0.150 4.162 4.320 -0.014 0.000 0.215 169 A C 2.181 179.678 177.584 -0.146 0.000 1.186 169 A CA 1.803 53.644 52.037 -0.327 0.000 0.616 169 A CB -0.566 17.988 19.000 -0.744 0.000 0.823 169 A HN 0.484 nan 8.150 nan 0.000 0.442 170 I N -0.407 120.079 120.570 -0.139 0.000 2.208 170 I HA -0.347 3.815 4.170 -0.014 0.000 0.245 170 I C 2.820 178.936 176.117 -0.001 0.000 1.097 170 I CA 1.715 62.980 61.300 -0.058 0.000 1.363 170 I CB -0.362 37.603 38.000 -0.057 0.000 1.051 170 I HN 0.457 nan 8.210 nan 0.000 0.413 171 Q N -0.101 119.716 119.800 0.028 0.000 2.083 171 Q HA -0.105 4.227 4.340 -0.014 0.000 0.198 171 Q C 2.256 178.306 176.000 0.082 0.000 0.969 171 Q CA 1.278 57.117 55.803 0.060 0.000 0.838 171 Q CB -0.072 28.684 28.738 0.030 0.000 0.900 171 Q HN 0.519 nan 8.270 nan 0.000 0.436 172 M N -0.395 119.254 119.600 0.082 0.000 2.492 172 M HA -0.068 4.404 4.480 -0.014 0.000 0.262 172 M C 1.526 177.981 176.300 0.258 0.000 1.090 172 M CA 0.675 56.087 55.300 0.186 0.000 1.110 172 M CB 0.385 33.073 32.600 0.146 0.000 1.407 172 M HN 0.046 nan 8.290 nan 0.000 0.470 173 V N -1.784 118.222 119.914 0.153 0.000 2.868 173 V HA 0.014 4.126 4.120 -0.014 0.000 0.227 173 V C 2.024 178.104 176.094 -0.022 0.000 1.136 173 V CA 1.068 63.442 62.300 0.123 0.000 1.206 173 V CB -0.077 31.859 31.823 0.188 0.000 0.997 173 V HN 0.223 nan 8.190 nan 0.000 0.505 174 S N -0.098 115.581 115.700 -0.035 0.000 2.357 174 S HA -0.120 4.342 4.470 -0.014 0.000 0.221 174 S C 1.893 176.407 174.600 -0.143 0.000 1.031 174 S CA 1.159 59.292 58.200 -0.112 0.000 0.982 174 S CB -0.220 62.899 63.200 -0.134 0.000 0.853 174 S HN 0.526 nan 8.310 nan 0.000 0.458 175 E N 1.789 121.957 120.200 -0.054 0.000 2.072 175 E HA -0.023 4.319 4.350 -0.014 0.000 0.191 175 E C 2.344 178.999 176.600 0.091 0.000 0.985 175 E CA 1.044 57.462 56.400 0.030 0.000 0.801 175 E CB -0.492 29.284 29.700 0.127 0.000 0.750 175 E HN 0.476 nan 8.360 nan 0.000 0.452 176 A N 1.641 124.509 122.820 0.079 0.000 1.933 176 A HA -0.082 4.230 4.320 -0.014 0.000 0.218 176 A C 2.427 179.984 177.584 -0.046 0.000 1.175 176 A CA 1.959 54.048 52.037 0.087 0.000 0.628 176 A CB -0.507 18.588 19.000 0.157 0.000 0.814 176 A HN 0.265 nan 8.150 nan 0.000 0.444 177 A N -0.095 122.637 122.820 -0.148 0.000 1.898 177 A HA -0.147 4.164 4.320 -0.014 0.000 0.216 177 A C 2.234 179.695 177.584 -0.205 0.000 1.181 177 A CA 1.472 53.381 52.037 -0.213 0.000 0.620 177 A CB -0.444 18.409 19.000 -0.247 0.000 0.819 177 A HN 0.555 nan 8.150 nan 0.000 0.442 178 R N -2.085 118.229 120.500 -0.310 0.000 2.096 178 R HA -0.020 4.312 4.340 -0.014 0.000 0.235 178 R C -0.593 175.352 176.300 -0.591 0.000 1.127 178 R CA 0.823 56.572 56.100 -0.586 0.000 0.968 178 R CB -0.143 29.439 30.300 -1.196 0.000 0.861 178 R HN 0.466 nan 8.270 nan 0.000 0.440 179 F N 0.259 120.192 119.950 -0.028 0.000 2.500 179 F HA 0.308 4.825 4.527 -0.017 0.000 0.349 179 F C 0.758 176.609 175.800 0.085 0.000 1.127 179 F CA -0.967 57.081 58.000 0.078 0.000 0.998 179 F CB 1.714 40.789 39.000 0.124 0.000 1.237 179 F HN -0.323 nan 8.300 nan 0.000 0.439 180 K N 1.564 122.104 120.400 0.234 0.000 2.173 180 K HA -0.279 4.033 4.320 -0.014 0.000 0.207 180 K C 1.606 178.334 176.600 0.214 0.000 1.046 180 K CA 1.785 58.175 56.287 0.171 0.000 0.929 180 K CB -0.199 32.382 32.500 0.134 0.000 0.720 180 K HN 0.670 nan 8.250 nan 0.000 0.453 181 Y N 1.585 121.998 120.300 0.189 0.000 2.165 181 Y HA -0.222 4.321 4.550 -0.012 0.000 0.286 181 Y C 1.807 177.769 175.900 0.104 0.000 1.155 181 Y CA 1.448 59.621 58.100 0.121 0.000 1.164 181 Y CB -0.077 38.445 38.460 0.104 0.000 0.978 181 Y HN -0.036 nan 8.280 nan 0.000 0.513 182 I N -0.058 120.639 120.570 0.211 0.000 2.286 182 I HA -0.246 3.916 4.170 -0.014 0.000 0.245 182 I C 2.487 178.677 176.117 0.122 0.000 1.104 182 I CA 1.629 63.013 61.300 0.140 0.000 1.397 182 I CB -0.594 37.548 38.000 0.237 0.000 1.072 182 I HN 0.285 nan 8.210 nan 0.000 0.417 183 E N 1.628 121.923 120.200 0.158 0.000 2.086 183 E HA -0.293 4.049 4.350 -0.014 0.000 0.200 183 E C 1.819 178.515 176.600 0.160 0.000 1.012 183 E CA 1.820 58.348 56.400 0.213 0.000 0.812 183 E CB -0.008 29.739 29.700 0.079 0.000 0.743 183 E HN 0.450 nan 8.360 nan 0.000 0.453 184 N N 0.202 118.906 118.700 0.007 0.000 2.270 184 N HA -0.122 4.610 4.740 -0.014 0.000 0.181 184 N C 1.810 177.195 175.510 -0.209 0.000 1.016 184 N CA 0.777 53.777 53.050 -0.082 0.000 0.870 184 N CB -0.203 38.215 38.487 -0.115 0.000 0.979 184 N HN 0.277 nan 8.380 nan 0.000 0.431 185 Q N 0.626 120.227 119.800 -0.333 0.000 2.096 185 Q HA -0.051 4.281 4.340 -0.014 0.000 0.204 185 Q C 2.215 177.859 176.000 -0.594 0.000 0.982 185 Q CA 0.830 56.336 55.803 -0.496 0.000 0.850 185 Q CB -0.549 27.925 28.738 -0.439 0.000 0.901 185 Q HN 0.210 nan 8.270 nan 0.000 0.422 186 V N 1.502 121.279 119.914 -0.229 0.000 2.295 186 V HA -0.270 3.842 4.120 -0.014 0.000 0.246 186 V C 2.289 178.384 176.094 0.001 0.000 1.049 186 V CA 1.911 64.151 62.300 -0.100 0.000 1.024 186 V CB -0.456 31.378 31.823 0.019 0.000 0.648 186 V HN 0.342 nan 8.190 nan 0.000 0.447 187 K N -0.378 120.079 120.400 0.095 0.000 2.057 187 K HA -0.139 4.173 4.320 -0.014 0.000 0.206 187 K C 2.226 178.845 176.600 0.031 0.000 1.050 187 K CA 1.813 58.183 56.287 0.139 0.000 0.935 187 K CB -0.476 32.069 32.500 0.075 0.000 0.715 187 K HN 0.423 nan 8.250 nan 0.000 0.439 188 T N 1.481 115.978 114.554 -0.095 0.000 2.833 188 T HA -0.062 4.280 4.350 -0.014 0.000 0.269 188 T C 1.107 175.733 174.700 -0.124 0.000 1.054 188 T CA 1.041 63.067 62.100 -0.124 0.000 1.135 188 T CB -0.076 68.676 68.868 -0.194 0.000 0.869 188 T HN 0.204 nan 8.240 nan 0.000 0.466 189 N N 0.354 118.927 118.700 -0.211 0.000 2.321 189 N HA 0.185 4.917 4.740 -0.014 0.000 0.242 189 N C 0.569 176.066 175.510 -0.021 0.000 1.141 189 N CA -0.140 52.808 53.050 -0.171 0.000 0.864 189 N CB 0.108 38.345 38.487 -0.418 0.000 1.100 189 N HN 0.265 nan 8.380 nan 0.000 0.510 190 F N 2.953 122.846 119.950 -0.094 0.000 2.171 190 F HA -0.166 4.353 4.527 -0.014 0.000 0.300 190 F C 1.885 177.675 175.800 -0.018 0.000 1.090 190 F CA 1.297 59.263 58.000 -0.057 0.000 1.293 190 F CB 0.112 39.087 39.000 -0.041 0.000 1.013 190 F HN 0.140 nan 8.300 nan 0.000 0.486 191 N N 0.600 119.366 118.700 0.110 0.000 2.449 191 N HA -0.035 4.697 4.740 -0.014 0.000 0.191 191 N C -0.200 175.307 175.510 -0.005 0.000 1.161 191 N CA 0.057 53.135 53.050 0.046 0.000 0.863 191 N CB -0.276 38.257 38.487 0.075 0.000 0.980 191 N HN 0.465 nan 8.380 nan 0.000 0.458 192 R N -2.625 117.869 120.500 -0.011 0.000 2.733 192 R HA 0.722 5.054 4.340 -0.014 0.000 0.272 192 R C -1.435 174.900 176.300 0.058 0.000 1.029 192 R CA -0.914 55.193 56.100 0.012 0.000 0.888 192 R CB 0.480 30.795 30.300 0.026 0.000 1.251 192 R HN -0.088 nan 8.270 nan 0.000 0.464 193 A N 1.234 124.081 122.820 0.045 0.000 2.386 193 A HA 0.605 4.916 4.320 -0.014 0.000 0.248 193 A C -0.475 177.207 177.584 0.162 0.000 1.082 193 A CA -0.240 51.823 52.037 0.043 0.000 0.789 193 A CB -0.111 18.872 19.000 -0.027 0.000 1.025 193 A HN 0.631 nan 8.150 nan 0.000 0.490 194 F N -0.748 119.165 119.950 -0.062 0.000 2.686 194 F HA 0.669 5.188 4.527 -0.014 0.000 0.311 194 F C -1.009 174.762 175.800 -0.047 0.000 1.128 194 F CA -1.412 56.558 58.000 -0.050 0.000 0.946 194 F CB 1.191 40.160 39.000 -0.052 0.000 1.336 194 F HN 0.416 nan 8.300 nan 0.000 0.457 195 N N 2.007 120.726 118.700 0.030 0.000 2.421 195 N HA 0.521 5.253 4.740 -0.014 0.000 0.285 195 N C -2.884 172.643 175.510 0.029 0.000 1.027 195 N CA -1.692 51.312 53.050 -0.076 0.000 0.918 195 N CB 1.163 39.635 38.487 -0.025 0.000 1.152 195 N HN 0.370 nan 8.380 nan 0.000 0.485 196 P HA 0.060 nan 4.420 nan 0.000 0.267 196 P C -0.696 176.639 177.300 0.059 0.000 1.209 196 P CA -0.277 62.852 63.100 0.049 0.000 0.763 196 P CB 0.269 31.939 31.700 -0.049 0.000 0.816 197 N N 4.363 123.134 118.700 0.118 0.000 2.379 197 N HA 0.187 4.919 4.740 -0.014 0.000 0.260 197 N C -1.997 173.545 175.510 0.053 0.000 1.254 197 N CA -1.990 51.110 53.050 0.083 0.000 0.958 197 N CB -0.958 37.595 38.487 0.109 0.000 1.208 197 N HN 0.062 nan 8.380 nan 0.000 0.532 198 P HA -0.153 nan 4.420 nan 0.000 0.218 198 P C 1.039 178.340 177.300 0.001 0.000 1.148 198 P CA 1.711 64.816 63.100 0.008 0.000 0.822 198 P CB 0.137 31.840 31.700 0.006 0.000 0.784 199 K N -0.194 120.206 120.400 0.000 0.000 2.062 199 K HA -0.079 4.233 4.320 -0.014 0.000 0.205 199 K C 1.802 178.366 176.600 -0.061 0.000 1.051 199 K CA 1.017 57.260 56.287 -0.073 0.000 0.941 199 K CB -0.556 31.791 32.500 -0.254 0.000 0.719 199 K HN -0.143 nan 8.250 nan 0.000 0.440 200 V N 2.127 122.094 119.914 0.089 0.000 2.252 200 V HA -0.309 3.803 4.120 -0.014 0.000 0.249 200 V C 2.348 178.413 176.094 -0.049 0.000 1.056 200 V CA 1.906 64.255 62.300 0.082 0.000 1.022 200 V CB -0.454 31.457 31.823 0.146 0.000 0.641 200 V HN 0.339 nan 8.190 nan 0.000 0.445 201 L N -0.243 120.952 121.223 -0.047 0.000 2.056 201 L HA -0.152 4.179 4.340 -0.014 0.000 0.207 201 L C 2.719 179.551 176.870 -0.063 0.000 1.078 201 L CA 1.833 56.623 54.840 -0.082 0.000 0.749 201 L CB -0.784 41.229 42.059 -0.077 0.000 0.901 201 L HN 0.396 nan 8.230 nan 0.000 0.433 202 S N 0.267 115.937 115.700 -0.049 0.000 2.356 202 S HA -0.141 4.320 4.470 -0.014 0.000 0.223 202 S C 2.039 176.600 174.600 -0.065 0.000 1.032 202 S CA 1.159 59.341 58.200 -0.029 0.000 1.005 202 S CB -0.205 62.997 63.200 0.002 0.000 0.867 202 S HN 0.281 nan 8.310 nan 0.000 0.449 203 L N 0.979 122.085 121.223 -0.195 0.000 2.017 203 L HA -0.124 4.208 4.340 -0.014 0.000 0.208 203 L C 2.725 179.398 176.870 -0.327 0.000 1.073 203 L CA 1.795 56.352 54.840 -0.471 0.000 0.745 203 L CB -0.700 40.712 42.059 -1.077 0.000 0.894 203 L HN 0.401 nan 8.230 nan 0.000 0.432 204 E N 0.141 120.225 120.200 -0.192 0.000 2.097 204 E HA -0.266 4.076 4.350 -0.014 0.000 0.196 204 E C 2.000 178.751 176.600 0.250 0.000 1.000 204 E CA 1.546 58.016 56.400 0.117 0.000 0.804 204 E CB -0.091 29.659 29.700 0.083 0.000 0.740 204 E HN 0.534 nan 8.360 nan 0.000 0.454 205 E N -0.008 120.285 120.200 0.155 0.000 2.358 205 E HA -0.063 4.279 4.350 -0.014 0.000 0.195 205 E C 0.641 177.361 176.600 0.200 0.000 1.010 205 E CA 0.533 57.043 56.400 0.182 0.000 0.856 205 E CB 0.091 29.855 29.700 0.106 0.000 0.795 205 E HN 0.200 nan 8.360 nan 0.000 0.504 206 N N -0.985 117.845 118.700 0.216 0.000 2.197 206 N HA 0.028 4.760 4.740 -0.014 0.000 0.228 206 N C 0.317 176.021 175.510 0.323 0.000 1.212 206 N CA -0.352 52.815 53.050 0.195 0.000 0.883 206 N CB 0.237 38.779 38.487 0.091 0.000 1.107 206 N HN 0.170 nan 8.380 nan 0.000 0.519 207 W N 1.651 123.117 121.300 0.276 0.000 2.338 207 W HA -0.023 4.633 4.660 -0.007 0.000 0.304 207 W C 2.002 178.606 176.519 0.143 0.000 1.212 207 W CA 1.796 59.334 57.345 0.323 0.000 1.264 207 W CB -0.654 29.005 29.460 0.331 0.000 1.142 207 W HN 0.070 nan 8.180 nan 0.000 0.512 208 G N 0.331 109.175 108.800 0.074 0.000 2.433 208 G HA2 -0.295 3.657 3.960 -0.014 0.000 0.216 208 G HA3 -0.295 3.657 3.960 -0.014 0.000 0.216 208 G C 1.583 176.399 174.900 -0.139 0.000 1.186 208 G CA 1.257 46.255 45.100 -0.170 0.000 0.779 208 G HN 0.303 nan 8.290 nan 0.000 0.543 209 K N -0.149 120.230 120.400 -0.035 0.000 2.057 209 K HA 0.027 4.339 4.320 -0.014 0.000 0.207 209 K C 2.464 179.029 176.600 -0.058 0.000 1.049 209 K CA 0.946 57.207 56.287 -0.044 0.000 0.931 209 K CB -0.234 32.257 32.500 -0.015 0.000 0.714 209 K HN 0.337 nan 8.250 nan 0.000 0.440 210 I N 0.710 121.268 120.570 -0.020 0.000 2.179 210 I HA -0.279 3.882 4.170 -0.014 0.000 0.242 210 I C 2.227 178.304 176.117 -0.067 0.000 1.088 210 I CA 1.114 62.405 61.300 -0.015 0.000 1.357 210 I CB -0.200 37.871 38.000 0.118 0.000 1.051 210 I HN 0.050 nan 8.210 nan 0.000 0.409 211 S N 0.807 116.409 115.700 -0.164 0.000 2.368 211 S HA -0.179 4.283 4.470 -0.014 0.000 0.225 211 S C 1.913 176.427 174.600 -0.143 0.000 1.030 211 S CA 1.306 59.373 58.200 -0.222 0.000 0.999 211 S CB -0.434 62.469 63.200 -0.494 0.000 0.844 211 S HN 0.315 nan 8.310 nan 0.000 0.459 212 L N 1.981 123.109 121.223 -0.159 0.000 2.017 212 L HA 0.004 4.336 4.340 -0.014 0.000 0.208 212 L C 2.338 179.187 176.870 -0.035 0.000 1.073 212 L CA 1.934 56.705 54.840 -0.115 0.000 0.745 212 L CB -1.072 40.910 42.059 -0.128 0.000 0.894 212 L HN 0.236 nan 8.230 nan 0.000 0.432 213 A N -0.292 122.496 122.820 -0.053 0.000 1.902 213 A HA -0.174 4.138 4.320 -0.014 0.000 0.217 213 A C 2.277 179.837 177.584 -0.039 0.000 1.181 213 A CA 2.122 54.130 52.037 -0.049 0.000 0.623 213 A CB -0.870 18.082 19.000 -0.080 0.000 0.818 213 A HN 0.529 nan 8.150 nan 0.000 0.443 214 I N -1.370 119.178 120.570 -0.035 0.000 2.252 214 I HA -0.239 3.923 4.170 -0.014 0.000 0.245 214 I C 2.603 178.778 176.117 0.097 0.000 1.102 214 I CA 1.512 62.793 61.300 -0.031 0.000 1.385 214 I CB -0.556 37.435 38.000 -0.013 0.000 1.064 214 I HN 0.535 nan 8.210 nan 0.000 0.414 215 H N 1.708 120.781 119.070 0.005 0.000 2.352 215 H HA -0.168 4.379 4.556 -0.015 0.000 0.299 215 H C 1.485 176.830 175.328 0.029 0.000 1.097 215 H CA 1.845 57.899 56.048 0.011 0.000 1.311 215 H CB 0.034 29.747 29.762 -0.082 0.000 1.377 215 H HN 0.277 nan 8.280 nan 0.000 0.504 216 N N 0.605 119.384 118.700 0.131 0.000 2.412 216 N HA 0.088 4.820 4.740 -0.014 0.000 0.184 216 N C 0.070 175.602 175.510 0.036 0.000 1.101 216 N CA 0.585 53.681 53.050 0.076 0.000 0.881 216 N CB 0.060 38.590 38.487 0.073 0.000 0.969 216 N HN 0.323 nan 8.380 nan 0.000 0.459 217 A N 0.936 123.787 122.820 0.052 0.000 2.477 217 A HA 0.247 4.559 4.320 -0.014 0.000 0.246 217 A C 0.190 177.852 177.584 0.130 0.000 1.078 217 A CA 0.045 52.100 52.037 0.030 0.000 0.770 217 A CB 0.381 19.309 19.000 -0.120 0.000 1.011 217 A HN -0.085 nan 8.150 nan 0.000 0.494 218 K N 1.955 122.399 120.400 0.073 0.000 2.235 218 K HA 0.260 4.572 4.320 -0.014 0.000 0.266 218 K C -0.120 176.535 176.600 0.091 0.000 0.980 218 K CA -0.605 55.729 56.287 0.079 0.000 0.849 218 K CB 0.953 33.470 32.500 0.029 0.000 1.098 218 K HN 0.807 nan 8.250 nan 0.000 0.445 219 N N 1.398 120.172 118.700 0.124 0.000 2.716 219 N HA -0.280 4.452 4.740 -0.014 0.000 0.250 219 N C 0.567 176.146 175.510 0.115 0.000 1.033 219 N CA 0.694 53.810 53.050 0.111 0.000 0.727 219 N CB -0.765 37.753 38.487 0.051 0.000 0.950 219 N HN 1.048 nan 8.380 nan 0.000 0.541 220 G N -2.122 106.776 108.800 0.163 0.000 2.184 220 G HA2 -0.209 3.743 3.960 -0.014 0.000 0.264 220 G HA3 -0.209 3.743 3.960 -0.014 0.000 0.264 220 G C 0.134 174.958 174.900 -0.127 0.000 0.975 220 G CA 0.386 45.450 45.100 -0.060 0.000 0.642 220 G HN 0.967 nan 8.290 nan 0.000 0.536 221 A N 0.266 123.051 122.820 -0.059 0.000 2.276 221 A HA 0.793 5.104 4.320 -0.014 0.000 0.316 221 A C 0.192 177.733 177.584 -0.071 0.000 1.229 221 A CA -0.567 51.434 52.037 -0.060 0.000 0.851 221 A CB 0.787 19.770 19.000 -0.027 0.000 1.165 221 A HN 0.722 nan 8.150 nan 0.000 0.513 222 L N 2.228 123.398 121.223 -0.090 0.000 2.490 222 L HA 0.131 4.463 4.340 -0.014 0.000 0.274 222 L C 1.824 178.662 176.870 -0.053 0.000 1.201 222 L CA 0.848 55.638 54.840 -0.082 0.000 0.869 222 L CB 0.157 42.156 42.059 -0.100 0.000 1.123 222 L HN 0.885 nan 8.230 nan 0.000 0.484 223 T N 0.223 114.753 114.554 -0.040 0.000 2.788 223 T HA -0.054 4.288 4.350 -0.014 0.000 0.268 223 T C 0.517 175.198 174.700 -0.033 0.000 1.044 223 T CA 1.281 63.364 62.100 -0.028 0.000 1.139 223 T CB 0.022 68.879 68.868 -0.019 0.000 0.867 223 T HN 0.570 nan 8.240 nan 0.000 0.454 224 S N 1.425 117.099 115.700 -0.042 0.000 2.647 224 S HA 0.470 4.932 4.470 -0.014 0.000 0.300 224 S C -2.756 171.807 174.600 -0.061 0.000 1.129 224 S CA -1.214 56.960 58.200 -0.044 0.000 1.029 224 S CB 2.044 65.221 63.200 -0.039 0.000 1.007 224 S HN 0.038 nan 8.310 nan 0.000 0.484 225 P HA 0.174 nan 4.420 nan 0.000 0.267 225 P C -0.908 176.331 177.300 -0.101 0.000 1.200 225 P CA -0.250 62.798 63.100 -0.086 0.000 0.772 225 P CB 0.368 32.027 31.700 -0.068 0.000 0.855 226 L N 2.089 123.222 121.223 -0.149 0.000 2.326 226 L HA 0.332 4.664 4.340 -0.014 0.000 0.278 226 L C 0.896 177.654 176.870 -0.186 0.000 1.092 226 L CA -0.059 54.676 54.840 -0.175 0.000 0.810 226 L CB 0.541 42.451 42.059 -0.249 0.000 1.153 226 L HN 0.385 nan 8.230 nan 0.000 0.439 227 E N 3.939 124.061 120.200 -0.131 0.000 2.155 227 E HA 0.572 4.914 4.350 -0.014 0.000 0.264 227 E C -1.178 175.372 176.600 -0.083 0.000 0.886 227 E CA -0.403 55.937 56.400 -0.100 0.000 0.752 227 E CB 1.028 30.702 29.700 -0.044 0.000 1.133 227 E HN 0.482 nan 8.360 nan 0.000 0.414 228 L N 2.495 123.670 121.223 -0.081 0.000 2.242 228 L HA 0.624 4.956 4.340 -0.014 0.000 0.261 228 L C -0.235 176.714 176.870 0.132 0.000 1.052 228 L CA -1.304 53.536 54.840 -0.001 0.000 0.972 228 L CB 1.204 43.208 42.059 -0.091 0.000 1.562 228 L HN 0.329 nan 8.230 nan 0.000 0.509 229 K N 1.022 121.530 120.400 0.180 0.000 2.324 229 K HA 0.417 4.729 4.320 -0.014 0.000 0.253 229 K C -1.235 175.455 176.600 0.151 0.000 0.932 229 K CA -0.539 55.837 56.287 0.148 0.000 0.799 229 K CB 1.876 34.412 32.500 0.060 0.000 1.154 229 K HN 0.471 nan 8.250 nan 0.000 0.425 230 N N 0.036 118.763 118.700 0.044 0.000 2.381 230 N HA 0.095 4.827 4.740 -0.014 0.000 0.254 230 N C 1.139 176.590 175.510 -0.097 0.000 1.264 230 N CA -0.056 52.905 53.050 -0.149 0.000 0.942 230 N CB 0.622 38.995 38.487 -0.189 0.000 1.190 230 N HN 0.617 nan 8.380 nan 0.000 0.495 231 A N 0.476 123.224 122.820 -0.120 0.000 2.070 231 A HA -0.166 4.145 4.320 -0.014 0.000 0.220 231 A C 1.115 178.690 177.584 -0.016 0.000 1.159 231 A CA 1.565 53.586 52.037 -0.028 0.000 0.656 231 A CB -0.460 18.556 19.000 0.026 0.000 0.800 231 A HN 0.842 nan 8.150 nan 0.000 0.453 232 D N -2.186 118.192 120.400 -0.036 0.000 2.325 232 D HA 0.090 4.722 4.640 -0.014 0.000 0.225 232 D C 0.134 176.426 176.300 -0.013 0.000 1.096 232 D CA 0.564 54.551 54.000 -0.021 0.000 0.844 232 D CB -0.173 40.611 40.800 -0.028 0.000 0.925 232 D HN 0.234 nan 8.370 nan 0.000 0.513 233 D N -0.500 119.895 120.400 -0.010 0.000 3.090 233 D HA -0.161 4.471 4.640 -0.014 0.000 0.215 233 D C -0.456 175.848 176.300 0.008 0.000 1.140 233 D CA 1.356 55.358 54.000 0.002 0.000 0.937 233 D CB -1.634 39.168 40.800 0.003 0.000 1.108 233 D HN 0.523 nan 8.370 nan 0.000 0.420 234 T N -1.576 112.981 114.554 0.004 0.000 2.899 234 T HA 0.454 4.796 4.350 -0.014 0.000 0.284 234 T C 0.643 175.371 174.700 0.048 0.000 1.004 234 T CA -0.605 61.505 62.100 0.017 0.000 1.043 234 T CB 1.647 70.517 68.868 0.004 0.000 1.013 234 T HN 0.369 nan 8.240 nan 0.000 0.518 235 K N 0.701 121.138 120.400 0.061 0.000 2.436 235 K HA 0.150 4.462 4.320 -0.014 0.000 0.275 235 K C -1.080 175.631 176.600 0.184 0.000 0.999 235 K CA -0.702 55.644 56.287 0.099 0.000 0.980 235 K CB 0.417 32.957 32.500 0.066 0.000 0.919 235 K HN 0.702 nan 8.250 nan 0.000 0.484 236 W N 5.712 126.991 121.300 -0.035 0.000 2.393 236 W HA 0.370 5.027 4.660 -0.005 0.000 0.315 236 W C -1.552 174.947 176.519 -0.032 0.000 1.009 236 W CA -1.729 55.592 57.345 -0.039 0.000 1.313 236 W CB 0.244 29.669 29.460 -0.058 0.000 1.269 236 W HN 0.542 nan 8.180 nan 0.000 0.420 237 I N 7.307 127.948 120.570 0.118 0.000 2.291 237 I HA 0.121 4.282 4.170 -0.014 0.000 0.292 237 I C 0.043 176.067 176.117 -0.155 0.000 1.064 237 I CA -0.809 60.455 61.300 -0.060 0.000 1.269 237 I CB 0.710 38.708 38.000 -0.003 0.000 1.418 237 I HN -0.079 nan 8.210 nan 0.000 0.485 238 V N 7.754 127.445 119.914 -0.372 0.000 2.432 238 V HA 0.171 4.283 4.120 -0.014 0.000 0.271 238 V C 0.946 176.926 176.094 -0.191 0.000 1.046 238 V CA -0.102 61.969 62.300 -0.382 0.000 0.945 238 V CB 1.400 32.851 31.823 -0.620 0.000 0.992 238 V HN 0.692 nan 8.190 nan 0.000 0.471 239 L N 3.997 125.157 121.223 -0.105 0.000 2.537 239 L HA 0.379 4.711 4.340 -0.014 0.000 0.224 239 L C 0.972 177.794 176.870 -0.079 0.000 1.065 239 L CA 0.404 55.201 54.840 -0.072 0.000 0.860 239 L CB 0.150 42.189 42.059 -0.032 0.000 1.086 239 L HN 0.508 nan 8.230 nan 0.000 0.482 240 R N -1.113 119.339 120.500 -0.079 0.000 2.771 240 R HA 0.343 4.675 4.340 -0.014 0.000 0.274 240 R C 0.705 176.929 176.300 -0.127 0.000 0.987 240 R CA -0.573 55.470 56.100 -0.095 0.000 0.908 240 R CB 2.617 32.886 30.300 -0.052 0.000 1.213 240 R HN -0.312 nan 8.270 nan 0.000 0.468 241 V N 1.346 121.128 119.914 -0.221 0.000 2.392 241 V HA -0.270 3.841 4.120 -0.014 0.000 0.249 241 V C 1.793 177.815 176.094 -0.119 0.000 1.059 241 V CA 2.446 64.583 62.300 -0.271 0.000 1.051 241 V CB -0.565 30.874 31.823 -0.641 0.000 0.658 241 V HN 0.864 nan 8.190 nan 0.000 0.455 242 D N 0.160 120.518 120.400 -0.071 0.000 2.350 242 D HA -0.208 4.424 4.640 -0.014 0.000 0.216 242 D C 1.697 178.031 176.300 0.056 0.000 0.968 242 D CA 1.110 55.114 54.000 0.007 0.000 0.894 242 D CB -0.353 40.458 40.800 0.018 0.000 0.909 242 D HN 0.565 nan 8.370 nan 0.000 0.520 243 E N -0.548 119.694 120.200 0.070 0.000 2.216 243 E HA 0.083 4.425 4.350 -0.014 0.000 0.192 243 E C 1.813 178.586 176.600 0.287 0.000 0.988 243 E CA 0.341 56.846 56.400 0.176 0.000 0.834 243 E CB 0.303 30.121 29.700 0.197 0.000 0.772 243 E HN 0.369 nan 8.360 nan 0.000 0.479 244 I N -0.258 120.413 120.570 0.169 0.000 4.471 244 I HA -0.007 4.155 4.170 -0.014 0.000 0.326 244 I C 1.927 178.148 176.117 0.174 0.000 1.300 244 I CA 0.049 61.474 61.300 0.207 0.000 1.237 244 I CB 0.356 38.367 38.000 0.018 0.000 1.195 244 I HN -0.173 nan 8.210 nan 0.000 0.427 245 K N 1.996 122.460 120.400 0.107 0.000 2.074 245 K HA -0.149 4.162 4.320 -0.014 0.000 0.209 245 K C -0.868 175.814 176.600 0.137 0.000 1.048 245 K CA 2.090 58.441 56.287 0.106 0.000 0.926 245 K CB -0.933 31.611 32.500 0.074 0.000 0.713 245 K HN 0.230 nan 8.250 nan 0.000 0.444 246 P HA -0.122 nan 4.420 nan 0.000 0.219 246 P C 0.078 177.491 177.300 0.188 0.000 1.146 246 P CA 1.226 64.410 63.100 0.140 0.000 0.808 246 P CB 0.036 31.811 31.700 0.125 0.000 0.779 247 D N -2.113 118.437 120.400 0.249 0.000 2.355 247 D HA 0.038 4.669 4.640 -0.014 0.000 0.218 247 D C 0.590 177.124 176.300 0.390 0.000 1.004 247 D CA 0.729 54.935 54.000 0.344 0.000 0.880 247 D CB -0.061 40.957 40.800 0.364 0.000 0.911 247 D HN 0.141 nan 8.370 nan 0.000 0.528 248 M N -0.114 119.650 119.600 0.274 0.000 2.209 248 M HA 0.327 4.798 4.480 -0.014 0.000 0.355 248 M C 1.462 177.824 176.300 0.102 0.000 1.171 248 M CA -0.375 55.042 55.300 0.195 0.000 1.069 248 M CB 1.424 34.115 32.600 0.152 0.000 1.622 248 M HN -0.141 nan 8.290 nan 0.000 0.459 249 G N 3.562 112.374 108.800 0.020 0.000 2.559 249 G HA2 0.404 4.356 3.960 -0.014 0.000 0.209 249 G HA3 0.404 4.356 3.960 -0.014 0.000 0.209 249 G C 0.222 175.118 174.900 -0.006 0.000 1.151 249 G CA 0.103 45.196 45.100 -0.011 0.000 0.824 249 G HN 0.505 nan 8.290 nan 0.000 0.543 250 L N 0.421 121.646 121.223 0.004 0.000 2.472 250 L HA 0.476 4.807 4.340 -0.014 0.000 0.260 250 L C -1.041 175.972 176.870 0.239 0.000 0.963 250 L CA -0.756 54.145 54.840 0.101 0.000 0.829 250 L CB 2.774 44.900 42.059 0.111 0.000 1.348 250 L HN -0.071 nan 8.230 nan 0.000 0.408 251 L N 1.981 123.300 121.223 0.161 0.000 2.312 251 L HA 0.379 4.711 4.340 -0.014 0.000 0.281 251 L C 0.467 177.309 176.870 -0.046 0.000 1.070 251 L CA -0.362 54.498 54.840 0.033 0.000 0.805 251 L CB 1.185 43.234 42.059 -0.016 0.000 1.174 251 L HN 0.649 nan 8.230 nan 0.000 0.434 252 N N 1.334 119.676 118.700 -0.596 0.000 2.395 252 N HA -0.095 4.637 4.740 -0.014 0.000 0.246 252 N C -0.681 174.657 175.510 -0.286 0.000 1.246 252 N CA -0.249 52.369 53.050 -0.721 0.000 0.879 252 N CB 0.537 38.211 38.487 -1.355 0.000 1.098 252 N HN 0.465 nan 8.380 nan 0.000 0.444 253 Y N 3.213 123.384 120.300 -0.215 0.000 2.620 253 Y HA 0.153 4.697 4.550 -0.011 0.000 0.330 253 Y C -0.683 175.090 175.900 -0.213 0.000 1.186 253 Y CA -0.047 57.961 58.100 -0.153 0.000 1.467 253 Y CB 0.416 38.817 38.460 -0.097 0.000 1.262 253 Y HN 0.133 nan 8.280 nan 0.000 0.550 254 V N 6.937 126.238 119.914 -1.022 0.000 2.525 254 V HA 0.239 4.351 4.120 -0.014 0.000 0.299 254 V C -0.371 174.997 176.094 -1.211 0.000 1.034 254 V CA -0.762 60.935 62.300 -1.004 0.000 0.863 254 V CB 1.573 32.853 31.823 -0.905 0.000 0.999 254 V HN 0.910 nan 8.190 nan 0.000 0.423 255 S N 3.657 118.818 115.700 -0.899 0.000 2.593 255 S HA 0.784 5.246 4.470 -0.014 0.000 0.269 255 S C 0.426 174.881 174.600 -0.241 0.000 1.334 255 S CA 0.467 58.390 58.200 -0.462 0.000 1.015 255 S CB 1.268 64.383 63.200 -0.141 0.000 0.912 255 S HN 2.495 nan 8.310 nan 0.000 0.541 256 G N 0.865 109.650 108.800 -0.026 0.000 2.707 256 G HA2 0.120 4.072 3.960 -0.014 0.000 0.686 256 G HA3 0.120 4.072 3.960 -0.014 0.000 0.686 256 G C -0.168 174.840 174.900 0.179 0.000 1.315 256 G CA -0.425 44.724 45.100 0.080 0.000 0.832 256 G HN 1.942 nan 8.290 nan 0.000 0.573 257 T N -2.100 112.494 114.554 0.066 0.000 2.899 257 T HA 0.658 5.000 4.350 -0.014 0.000 0.295 257 T C 0.990 175.552 174.700 -0.230 0.000 1.033 257 T CA 0.625 62.704 62.100 -0.034 0.000 1.084 257 T CB 0.880 69.718 68.868 -0.049 0.000 0.979 257 T HN 2.330 nan 8.240 nan 0.000 0.532 258 c N 1.377 119.792 118.600 -0.309 0.000 3.285 258 c HA 0.634 5.195 4.570 -0.014 0.000 0.320 258 c C -0.172 173.739 174.090 -0.298 0.000 1.411 258 c CA -1.222 54.844 56.329 -0.438 0.000 1.429 258 c CB 0.934 43.065 42.510 -0.631 0.000 1.812 258 c HN 1.059 nan 8.230 nan 0.000 0.454 259 Q N 1.073 120.657 119.800 -0.360 0.000 2.263 259 Q HA 0.244 4.576 4.340 -0.014 0.000 0.270 259 Q C 1.318 177.026 176.000 -0.487 0.000 1.104 259 Q CA 0.853 56.379 55.803 -0.462 0.000 0.909 259 Q CB 1.038 29.345 28.738 -0.720 0.000 1.214 259 Q HN 0.991 nan 8.270 nan 0.000 0.400 260 T N -0.520 113.860 114.554 -0.289 0.000 2.942 260 T HA -0.043 4.299 4.350 -0.014 0.000 0.265 260 T C 1.067 175.659 174.700 -0.179 0.000 1.062 260 T CA 1.017 62.999 62.100 -0.197 0.000 1.139 260 T CB -0.058 68.741 68.868 -0.115 0.000 0.883 260 T HN 0.652 nan 8.240 nan 0.000 0.468 261 T N 0.000 114.441 114.554 -0.189 0.000 3.816 261 T HA 0.000 4.342 4.350 -0.014 0.000 0.228 261 T CA 0.000 61.971 62.100 -0.215 0.000 1.349 261 T CB 0.000 68.728 68.868 -0.234 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658