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 2v41_1_B DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.899 174.900 -0.001 0.000 0.946 2 G CA 0.000 45.106 45.100 0.010 0.000 0.502 3 I N 1.274 121.872 120.570 0.048 0.000 2.512 3 I HA 0.595 4.769 4.170 0.006 0.000 0.287 3 I C 0.375 176.564 176.117 0.121 0.000 1.069 3 I CA -0.511 60.816 61.300 0.045 0.000 1.056 3 I CB 2.022 40.003 38.000 -0.031 0.000 1.229 3 I HN 0.858 nan 8.210 nan 0.000 0.429 4 T N 5.055 119.666 114.554 0.094 0.000 2.927 4 T HA 0.535 4.889 4.350 0.006 0.000 0.281 4 T C 0.158 174.933 174.700 0.125 0.000 0.998 4 T CA -0.859 61.302 62.100 0.102 0.000 1.019 4 T CB 1.218 70.127 68.868 0.069 0.000 1.061 4 T HN 0.457 nan 8.240 nan 0.000 0.518 5 L N 1.695 122.988 121.223 0.118 0.000 2.453 5 L HA 0.419 4.762 4.340 0.006 0.000 0.272 5 L C 1.765 178.694 176.870 0.099 0.000 1.182 5 L CA 0.784 55.697 54.840 0.123 0.000 0.858 5 L CB 0.098 42.218 42.059 0.103 0.000 1.120 5 L HN 1.233 nan 8.230 nan 0.000 0.474 6 G N 1.831 110.694 108.800 0.105 0.000 2.213 6 G HA2 -0.215 3.748 3.960 0.006 0.000 0.236 6 G HA3 -0.215 3.748 3.960 0.006 0.000 0.236 6 G C 0.227 175.178 174.900 0.085 0.000 0.991 6 G CA -0.307 44.841 45.100 0.080 0.000 0.629 6 G HN 0.622 nan 8.290 nan 0.000 0.517 7 E N 0.297 120.560 120.200 0.106 0.000 2.343 7 E HA 0.437 4.790 4.350 0.006 0.000 0.269 7 E C 0.571 177.250 176.600 0.132 0.000 1.047 7 E CA -0.563 55.894 56.400 0.095 0.000 0.874 7 E CB 1.764 31.509 29.700 0.075 0.000 1.033 7 E HN 0.101 nan 8.360 nan 0.000 0.409 8 V N 4.243 124.229 119.914 0.120 0.000 2.509 8 V HA -0.123 4.001 4.120 0.006 0.000 0.297 8 V C 0.261 176.502 176.094 0.246 0.000 1.014 8 V CA 0.485 62.892 62.300 0.178 0.000 1.127 8 V CB -0.562 31.361 31.823 0.168 0.000 0.925 8 V HN 0.500 nan 8.190 nan 0.000 0.480 9 F N 8.736 128.804 119.950 0.195 0.000 2.563 9 F HA 0.255 4.785 4.527 0.006 0.000 0.363 9 F C -1.487 174.528 175.800 0.359 0.000 1.123 9 F CA -1.819 56.330 58.000 0.248 0.000 1.307 9 F CB 0.536 39.736 39.000 0.332 0.000 1.115 9 F HN 0.372 nan 8.300 nan 0.000 0.592 10 P HA -0.074 nan 4.420 nan 0.000 0.265 10 P C -0.764 176.681 177.300 0.242 0.000 1.193 10 P CA 0.116 63.237 63.100 0.034 0.000 0.765 10 P CB 0.372 32.002 31.700 -0.117 0.000 0.823 11 N N 3.330 121.978 118.700 -0.086 0.000 3.124 11 N HA 0.085 4.829 4.740 0.006 0.000 0.284 11 N C -0.711 174.739 175.510 -0.100 0.000 1.209 11 N CA -0.473 52.402 53.050 -0.290 0.000 1.149 11 N CB -1.130 36.884 38.487 -0.789 0.000 1.434 11 N HN 0.196 nan 8.380 nan 0.000 0.529 12 F N -0.472 119.517 119.950 0.066 0.000 2.418 12 F HA 0.475 5.006 4.527 0.006 0.000 0.341 12 F C 0.458 176.288 175.800 0.051 0.000 1.120 12 F CA -1.000 57.001 58.000 0.002 0.000 1.232 12 F CB 0.618 39.575 39.000 -0.072 0.000 1.175 12 F HN 0.050 nan 8.300 nan 0.000 0.569 13 E N 1.619 121.942 120.200 0.204 0.000 2.200 13 E HA 0.630 4.984 4.350 0.006 0.000 0.283 13 E C -0.765 175.983 176.600 0.247 0.000 1.015 13 E CA -0.701 55.791 56.400 0.154 0.000 0.819 13 E CB 1.426 31.176 29.700 0.084 0.000 1.081 13 E HN 0.867 nan 8.360 nan 0.000 0.397 14 A N 3.323 126.293 122.820 0.250 0.000 2.556 14 A HA 0.396 4.720 4.320 0.006 0.000 0.294 14 A C -1.228 176.422 177.584 0.111 0.000 1.091 14 A CA -0.842 51.310 52.037 0.191 0.000 0.704 14 A CB 1.705 20.862 19.000 0.262 0.000 1.300 14 A HN 0.557 nan 8.150 nan 0.000 0.406 15 D N 0.353 120.792 120.400 0.063 0.000 2.283 15 D HA 0.687 5.330 4.640 0.006 0.000 0.248 15 D C 0.289 176.623 176.300 0.057 0.000 1.072 15 D CA 0.919 54.949 54.000 0.049 0.000 0.929 15 D CB 1.479 42.295 40.800 0.027 0.000 1.182 15 D HN 0.838 nan 8.370 nan 0.000 0.433 16 S N -0.761 114.975 115.700 0.060 0.000 2.727 16 S HA 0.267 4.740 4.470 0.006 0.000 0.278 16 S C 0.842 175.491 174.600 0.083 0.000 1.186 16 S CA -0.043 58.204 58.200 0.077 0.000 0.836 16 S CB 0.660 63.876 63.200 0.027 0.000 1.186 16 S HN 0.365 nan 8.310 nan 0.000 0.499 17 T N -0.647 113.960 114.554 0.089 0.000 3.072 17 T HA 0.063 4.416 4.350 0.006 0.000 0.266 17 T C 1.474 176.204 174.700 0.051 0.000 1.127 17 T CA 1.208 63.351 62.100 0.073 0.000 1.107 17 T CB -1.058 67.839 68.868 0.048 0.000 0.910 17 T HN 0.924 nan 8.240 nan 0.000 0.513 18 I N -1.986 118.615 120.570 0.051 0.000 3.914 18 I HA 0.665 4.838 4.170 0.006 0.000 0.333 18 I C 0.856 177.011 176.117 0.064 0.000 1.449 18 I CA -0.533 60.805 61.300 0.063 0.000 1.135 18 I CB -0.434 37.622 38.000 0.094 0.000 1.073 18 I HN 0.352 nan 8.210 nan 0.000 0.401 19 G N 1.815 110.647 108.800 0.055 0.000 2.660 19 G HA2 -0.176 3.788 3.960 0.006 0.000 0.247 19 G HA3 -0.176 3.788 3.960 0.006 0.000 0.247 19 G C -0.713 174.219 174.900 0.054 0.000 1.328 19 G CA -0.783 44.348 45.100 0.052 0.000 0.884 19 G HN 0.409 nan 8.290 nan 0.000 0.531 20 K N -0.118 120.314 120.400 0.053 0.000 2.448 20 K HA 0.414 4.737 4.320 0.006 0.000 0.278 20 K C 0.121 176.763 176.600 0.070 0.000 1.009 20 K CA 0.354 56.676 56.287 0.059 0.000 0.995 20 K CB 0.453 32.984 32.500 0.051 0.000 0.917 20 K HN 0.946 nan 8.250 nan 0.000 0.481 21 L N -0.401 120.868 121.223 0.076 0.000 2.455 21 L HA 0.508 4.852 4.340 0.006 0.000 0.264 21 L C -0.929 175.983 176.870 0.071 0.000 0.968 21 L CA -0.764 54.127 54.840 0.085 0.000 0.827 21 L CB 1.664 43.746 42.059 0.039 0.000 1.317 21 L HN 0.218 nan 8.230 nan 0.000 0.407 22 K N 2.113 122.558 120.400 0.075 0.000 2.253 22 K HA 0.234 4.557 4.320 0.006 0.000 0.277 22 K C 0.350 176.974 176.600 0.041 0.000 1.053 22 K CA -0.470 55.833 56.287 0.026 0.000 0.892 22 K CB 1.026 33.543 32.500 0.028 0.000 1.102 22 K HN 0.785 nan 8.250 nan 0.000 0.469 23 F N 4.208 123.958 119.950 -0.333 0.000 2.091 23 F HA -0.247 4.284 4.527 0.006 0.000 0.299 23 F C 1.870 177.741 175.800 0.117 0.000 1.103 23 F CA 1.988 59.793 58.000 -0.325 0.000 1.228 23 F CB -0.032 38.374 39.000 -0.990 0.000 0.984 23 F HN 0.740 nan 8.300 nan 0.000 0.477 24 H N -1.151 117.800 119.070 -0.197 0.000 2.423 24 H HA -0.129 4.431 4.556 0.006 0.000 0.297 24 H C 1.604 176.837 175.328 -0.158 0.000 1.075 24 H CA 0.944 56.860 56.048 -0.220 0.000 1.342 24 H CB 0.011 29.727 29.762 -0.077 0.000 1.395 24 H HN 0.270 nan 8.280 nan 0.000 0.530 25 D N 0.142 120.576 120.400 0.057 0.000 2.123 25 D HA -0.144 4.499 4.640 0.006 0.000 0.200 25 D C 1.901 178.209 176.300 0.012 0.000 0.976 25 D CA 0.611 54.628 54.000 0.027 0.000 0.831 25 D CB -0.550 40.281 40.800 0.051 0.000 0.974 25 D HN 0.455 nan 8.370 nan 0.000 0.469 26 W N 1.025 122.258 121.300 -0.111 0.000 2.381 26 W HA -0.105 4.559 4.660 0.006 0.000 0.301 26 W C 1.890 178.325 176.519 -0.140 0.000 1.205 26 W CA 0.728 58.020 57.345 -0.088 0.000 1.285 26 W CB -0.278 29.164 29.460 -0.029 0.000 1.133 26 W HN -0.048 nan 8.180 nan 0.000 0.521 27 L N 0.993 122.057 121.223 -0.266 0.000 2.023 27 L HA 0.219 4.563 4.340 0.006 0.000 0.205 27 L C 1.879 178.501 176.870 -0.415 0.000 1.073 27 L CA 2.479 57.016 54.840 -0.506 0.000 0.745 27 L CB -1.302 40.468 42.059 -0.482 0.000 0.900 27 L HN 0.339 nan 8.230 nan 0.000 0.435 28 G N -0.497 108.128 108.800 -0.292 0.000 2.598 28 G HA2 -0.385 3.579 3.960 0.006 0.000 0.244 28 G HA3 -0.385 3.579 3.960 0.006 0.000 0.244 28 G C -0.048 174.729 174.900 -0.206 0.000 1.302 28 G CA 0.145 45.116 45.100 -0.214 0.000 0.903 28 G HN 0.565 nan 8.290 nan 0.000 0.575 29 N N 1.013 119.618 118.700 -0.159 0.000 2.819 29 N HA 0.462 5.206 4.740 0.006 0.000 0.284 29 N C -0.306 175.124 175.510 -0.134 0.000 1.196 29 N CA 1.088 54.053 53.050 -0.142 0.000 1.114 29 N CB -0.158 38.271 38.487 -0.097 0.000 1.437 29 N HN 1.051 nan 8.380 nan 0.000 0.518 30 S N 1.866 117.463 115.700 -0.172 0.000 2.556 30 S HA 0.329 4.803 4.470 0.006 0.000 0.280 30 S C -1.320 173.218 174.600 -0.104 0.000 1.141 30 S CA -0.787 57.354 58.200 -0.098 0.000 0.883 30 S CB 0.072 63.204 63.200 -0.114 0.000 1.103 30 S HN 0.334 nan 8.310 nan 0.000 0.453 31 W N 2.388 123.660 121.300 -0.046 0.000 2.181 31 W HA 0.521 5.184 4.660 0.006 0.000 0.335 31 W C 1.073 177.597 176.519 0.007 0.000 1.310 31 W CA 0.945 58.286 57.345 -0.007 0.000 1.226 31 W CB 0.584 30.061 29.460 0.029 0.000 1.155 31 W HN 0.881 nan 8.180 nan 0.000 0.565 32 G N 0.595 109.568 108.800 0.288 0.000 2.659 32 G HA2 0.625 4.589 3.960 0.006 0.000 0.296 32 G HA3 0.625 4.589 3.960 0.006 0.000 0.296 32 G C -2.175 172.900 174.900 0.292 0.000 1.369 32 G CA -0.838 44.420 45.100 0.263 0.000 0.937 32 G HN 0.277 nan 8.290 nan 0.000 0.485 33 V N 2.904 122.986 119.914 0.281 0.000 2.443 33 V HA 0.409 4.533 4.120 0.006 0.000 0.293 33 V C -0.579 175.703 176.094 0.313 0.000 1.021 33 V CA -0.906 61.540 62.300 0.243 0.000 0.848 33 V CB 1.509 33.408 31.823 0.127 0.000 0.998 33 V HN 0.684 nan 8.190 nan 0.000 0.424 34 L N 7.753 129.161 121.223 0.308 0.000 2.275 34 L HA 0.697 5.041 4.340 0.006 0.000 0.288 34 L C -0.971 176.134 176.870 0.391 0.000 1.046 34 L CA 0.002 55.018 54.840 0.294 0.000 0.805 34 L CB 0.940 43.099 42.059 0.167 0.000 1.193 34 L HN 0.641 nan 8.230 nan 0.000 0.426 35 F N 2.312 122.330 119.950 0.113 0.000 2.576 35 F HA 0.793 5.324 4.527 0.006 0.000 0.313 35 F C -0.341 175.536 175.800 0.128 0.000 1.078 35 F CA -0.974 57.085 58.000 0.097 0.000 0.921 35 F CB 1.299 40.331 39.000 0.053 0.000 1.232 35 F HN 0.498 nan 8.300 nan 0.000 0.459 36 S N 1.518 117.312 115.700 0.157 0.000 2.607 36 S HA 0.774 5.248 4.470 0.006 0.000 0.303 36 S C -1.283 173.414 174.600 0.162 0.000 1.086 36 S CA -0.524 57.707 58.200 0.053 0.000 0.995 36 S CB 1.653 64.888 63.200 0.059 0.000 1.084 36 S HN 1.201 nan 8.310 nan 0.000 0.507 37 H N -1.092 118.002 119.070 0.041 0.000 2.930 37 H HA 0.477 5.036 4.556 0.006 0.000 0.371 37 H C -3.143 172.200 175.328 0.026 0.000 1.169 37 H CA -1.859 54.234 56.048 0.074 0.000 1.157 37 H CB 0.834 30.672 29.762 0.127 0.000 1.789 37 H HN 0.293 nan 8.280 nan 0.000 0.547 38 P HA -0.109 nan 4.420 nan 0.000 0.214 38 P C 0.076 177.332 177.300 -0.073 0.000 1.163 38 P CA 1.662 64.754 63.100 -0.013 0.000 0.889 38 P CB 0.320 32.046 31.700 0.043 0.000 0.790 39 R N -1.768 118.727 120.500 -0.009 0.000 2.634 39 R HA 0.263 4.607 4.340 0.006 0.000 0.263 39 R C -1.434 174.754 176.300 -0.186 0.000 1.060 39 R CA -0.556 55.501 56.100 -0.073 0.000 0.898 39 R CB 0.672 30.941 30.300 -0.053 0.000 1.253 39 R HN -0.252 nan 8.270 nan 0.000 0.461 40 D N 2.488 122.658 120.400 -0.384 0.000 2.384 40 D HA 0.175 4.818 4.640 0.006 0.000 0.244 40 D C 0.038 175.755 176.300 -0.972 0.000 1.251 40 D CA 0.394 53.665 54.000 -1.215 0.000 0.961 40 D CB 0.098 40.302 40.800 -0.993 0.000 1.116 40 D HN 0.508 nan 8.370 nan 0.000 0.484 41 F N -1.628 117.464 119.950 -1.431 0.000 2.970 41 F HA -0.225 4.306 4.527 0.006 0.000 0.251 41 F C 0.643 176.281 175.800 -0.270 0.000 0.993 41 F CA 0.582 58.248 58.000 -0.555 0.000 0.869 41 F CB -2.429 36.440 39.000 -0.218 0.000 0.762 41 F HN 0.178 nan 8.300 nan 0.000 0.817 42 T N -3.025 111.436 114.554 -0.155 0.000 2.893 42 T HA 0.644 4.998 4.350 0.006 0.000 0.291 42 T C -1.551 173.228 174.700 0.132 0.000 1.028 42 T CA -1.711 60.400 62.100 0.018 0.000 0.995 42 T CB 3.300 72.163 68.868 -0.009 0.000 1.051 42 T HN -0.183 nan 8.240 nan 0.000 0.470 43 P HA -0.003 nan 4.420 nan 0.000 0.214 43 P C 1.752 179.145 177.300 0.156 0.000 1.162 43 P CA 0.541 63.732 63.100 0.151 0.000 0.871 43 P CB -0.191 31.576 31.700 0.111 0.000 0.783 44 V N 0.906 120.903 119.914 0.138 0.000 2.332 44 V HA -0.231 3.892 4.120 0.006 0.000 0.248 44 V C 2.664 178.868 176.094 0.184 0.000 1.055 44 V CA 2.523 64.912 62.300 0.149 0.000 1.038 44 V CB -1.657 30.251 31.823 0.141 0.000 0.651 44 V HN 0.154 nan 8.190 nan 0.000 0.450 45 S N 0.027 115.849 115.700 0.203 0.000 2.370 45 S HA -0.238 4.235 4.470 0.006 0.000 0.226 45 S C 2.043 176.825 174.600 0.303 0.000 1.033 45 S CA 2.028 60.372 58.200 0.241 0.000 1.011 45 S CB -0.647 62.656 63.200 0.172 0.000 0.852 45 S HN 0.713 nan 8.310 nan 0.000 0.457 46 T N 2.385 117.176 114.554 0.395 0.000 2.720 46 T HA -0.141 4.213 4.350 0.006 0.000 0.268 46 T C 2.408 177.148 174.700 0.067 0.000 1.037 46 T CA 1.838 64.081 62.100 0.237 0.000 1.144 46 T CB -1.008 68.039 68.868 0.298 0.000 0.864 46 T HN 0.797 nan 8.240 nan 0.000 0.444 47 T N 0.985 115.597 114.554 0.097 0.000 2.788 47 T HA -0.092 4.261 4.350 0.006 0.000 0.268 47 T C 1.766 176.475 174.700 0.016 0.000 1.044 47 T CA 1.219 63.352 62.100 0.056 0.000 1.139 47 T CB -0.333 68.587 68.868 0.086 0.000 0.867 47 T HN 0.483 nan 8.240 nan 0.000 0.454 48 E N 0.792 121.030 120.200 0.063 0.000 2.028 48 E HA 0.045 4.399 4.350 0.006 0.000 0.190 48 E C 2.141 178.608 176.600 -0.223 0.000 0.984 48 E CA 0.850 57.246 56.400 -0.008 0.000 0.800 48 E CB -0.228 29.629 29.700 0.262 0.000 0.758 48 E HN 0.317 nan 8.360 nan 0.000 0.448 49 L N 0.503 121.706 121.223 -0.034 0.000 2.201 49 L HA -0.060 4.284 4.340 0.006 0.000 0.212 49 L C 2.308 179.139 176.870 -0.065 0.000 1.105 49 L CA 1.519 56.360 54.840 0.001 0.000 0.775 49 L CB -0.640 41.400 42.059 -0.033 0.000 0.913 49 L HN 0.166 nan 8.230 nan 0.000 0.440 50 G N -1.104 107.621 108.800 -0.124 0.000 2.394 50 G HA2 -0.279 3.685 3.960 0.006 0.000 0.215 50 G HA3 -0.279 3.685 3.960 0.006 0.000 0.215 50 G C 1.765 176.594 174.900 -0.119 0.000 1.165 50 G CA 0.524 45.557 45.100 -0.113 0.000 0.784 50 G HN 0.214 nan 8.290 nan 0.000 0.535 51 R N 0.515 120.904 120.500 -0.185 0.000 2.105 51 R HA -0.029 4.315 4.340 0.006 0.000 0.239 51 R C 2.429 178.556 176.300 -0.288 0.000 1.135 51 R CA 1.507 57.466 56.100 -0.235 0.000 0.967 51 R CB -0.918 29.197 30.300 -0.309 0.000 0.861 51 R HN 0.243 nan 8.270 nan 0.000 0.442 52 V N 0.419 120.099 119.914 -0.391 0.000 2.453 52 V HA -0.154 3.969 4.120 0.006 0.000 0.247 52 V C 2.291 178.353 176.094 -0.052 0.000 1.048 52 V CA 1.692 63.769 62.300 -0.371 0.000 1.049 52 V CB -0.371 31.056 31.823 -0.659 0.000 0.672 52 V HN 0.275 nan 8.190 nan 0.000 0.457 53 I N -0.081 120.534 120.570 0.074 0.000 2.163 53 I HA -0.354 3.820 4.170 0.006 0.000 0.243 53 I C 2.702 178.843 176.117 0.041 0.000 1.085 53 I CA 1.782 63.142 61.300 0.100 0.000 1.347 53 I CB -0.470 37.544 38.000 0.023 0.000 1.044 53 I HN 0.381 nan 8.210 nan 0.000 0.408 54 Q N 0.264 120.062 119.800 -0.003 0.000 2.181 54 Q HA -0.161 4.183 4.340 0.006 0.000 0.205 54 Q C 1.958 177.971 176.000 0.021 0.000 0.980 54 Q CA 1.268 57.069 55.803 -0.002 0.000 0.862 54 Q CB -0.043 28.681 28.738 -0.023 0.000 0.905 54 Q HN 0.561 nan 8.270 nan 0.000 0.429 55 L N 0.112 121.363 121.223 0.048 0.000 2.640 55 L HA 0.026 4.369 4.340 0.006 0.000 0.230 55 L C 1.937 178.941 176.870 0.224 0.000 1.123 55 L CA -0.154 54.750 54.840 0.106 0.000 0.900 55 L CB 0.107 42.263 42.059 0.160 0.000 1.146 55 L HN 0.141 nan 8.230 nan 0.000 0.484 56 E N 1.477 121.787 120.200 0.183 0.000 2.086 56 E HA -0.238 4.116 4.350 0.006 0.000 0.200 56 E C 2.090 178.798 176.600 0.181 0.000 1.012 56 E CA 2.132 58.654 56.400 0.203 0.000 0.812 56 E CB -0.439 29.349 29.700 0.147 0.000 0.743 56 E HN 0.330 nan 8.360 nan 0.000 0.453 57 G N -0.151 108.712 108.800 0.104 0.000 2.440 57 G HA2 -0.311 3.652 3.960 0.006 0.000 0.218 57 G HA3 -0.311 3.652 3.960 0.006 0.000 0.218 57 G C 1.182 176.106 174.900 0.040 0.000 1.154 57 G CA 1.077 46.214 45.100 0.061 0.000 0.767 57 G HN 0.408 nan 8.290 nan 0.000 0.552 58 D N 0.097 120.503 120.400 0.011 0.000 2.144 58 D HA -0.049 4.595 4.640 0.006 0.000 0.199 58 D C 2.033 178.238 176.300 -0.158 0.000 0.984 58 D CA 0.745 54.680 54.000 -0.108 0.000 0.834 58 D CB -0.243 40.435 40.800 -0.203 0.000 0.955 58 D HN 0.407 nan 8.370 nan 0.000 0.465 59 F N 0.805 120.747 119.950 -0.014 0.000 2.206 59 F HA 0.044 4.575 4.527 0.007 0.000 0.298 59 F C 2.265 178.067 175.800 0.002 0.000 1.090 59 F CA 0.653 58.649 58.000 -0.008 0.000 1.323 59 F CB -0.170 38.833 39.000 0.004 0.000 1.028 59 F HN -0.209 nan 8.300 nan 0.000 0.492 60 K N 0.986 121.495 120.400 0.182 0.000 2.063 60 K HA -0.224 4.100 4.320 0.006 0.000 0.208 60 K C 1.929 178.559 176.600 0.051 0.000 1.048 60 K CA 1.611 57.961 56.287 0.104 0.000 0.928 60 K CB -0.103 32.448 32.500 0.086 0.000 0.713 60 K HN 0.128 nan 8.250 nan 0.000 0.442 61 K N -0.074 120.337 120.400 0.020 0.000 2.209 61 K HA -0.123 4.201 4.320 0.006 0.000 0.204 61 K C 1.726 178.316 176.600 -0.016 0.000 1.048 61 K CA 1.253 57.536 56.287 -0.007 0.000 0.940 61 K CB 0.042 32.523 32.500 -0.032 0.000 0.729 61 K HN 0.148 nan 8.250 nan 0.000 0.451 62 R N -0.494 119.993 120.500 -0.022 0.000 2.334 62 R HA 0.085 4.429 4.340 0.006 0.000 0.216 62 R C 0.604 176.900 176.300 -0.007 0.000 0.905 62 R CA 0.373 56.445 56.100 -0.047 0.000 1.064 62 R CB 0.701 30.939 30.300 -0.103 0.000 1.046 62 R HN 0.225 nan 8.270 nan 0.000 0.508 63 G N 1.404 110.229 108.800 0.041 0.000 2.305 63 G HA2 -0.254 3.710 3.960 0.006 0.000 0.287 63 G HA3 -0.254 3.710 3.960 0.006 0.000 0.287 63 G C -0.042 174.936 174.900 0.130 0.000 1.036 63 G CA 0.185 45.331 45.100 0.076 0.000 0.887 63 G HN 0.156 nan 8.290 nan 0.000 0.505 64 V N 0.322 120.328 119.914 0.154 0.000 2.394 64 V HA 0.374 4.497 4.120 0.006 0.000 0.282 64 V C 0.681 176.886 176.094 0.185 0.000 1.031 64 V CA -0.677 61.758 62.300 0.225 0.000 0.881 64 V CB 1.634 33.637 31.823 0.300 0.000 0.982 64 V HN 0.342 nan 8.190 nan 0.000 0.451 65 K N 5.177 125.662 120.400 0.141 0.000 2.234 65 K HA 0.601 4.925 4.320 0.006 0.000 0.282 65 K C -0.956 175.807 176.600 0.273 0.000 1.039 65 K CA -0.351 56.011 56.287 0.125 0.000 0.928 65 K CB 1.247 33.671 32.500 -0.127 0.000 1.039 65 K HN 0.479 nan 8.250 nan 0.000 0.470 66 L N 4.154 125.549 121.223 0.286 0.000 2.325 66 L HA 0.624 4.968 4.340 0.006 0.000 0.278 66 L C -0.456 176.656 176.870 0.403 0.000 1.023 66 L CA -0.847 54.120 54.840 0.212 0.000 0.811 66 L CB 1.331 43.317 42.059 -0.121 0.000 1.249 66 L HN 0.600 nan 8.230 nan 0.000 0.431 67 I N 1.917 122.659 120.570 0.288 0.000 2.680 67 I HA 0.676 4.850 4.170 0.006 0.000 0.291 67 I C -0.940 175.079 176.117 -0.164 0.000 1.244 67 I CA -0.153 61.205 61.300 0.097 0.000 1.042 67 I CB 1.747 39.656 38.000 -0.152 0.000 1.277 67 I HN 0.698 nan 8.210 nan 0.000 0.423 68 A N 6.917 129.549 122.820 -0.313 0.000 2.282 68 A HA 0.966 5.289 4.320 0.006 0.000 0.324 68 A C -1.550 175.839 177.584 -0.324 0.000 1.119 68 A CA -0.684 50.929 52.037 -0.708 0.000 0.880 68 A CB 1.615 20.209 19.000 -0.678 0.000 1.294 68 A HN 0.817 nan 8.150 nan 0.000 0.493 69 L N 0.230 121.285 121.223 -0.280 0.000 2.549 69 L HA 0.629 4.973 4.340 0.006 0.000 0.259 69 L C -0.384 176.304 176.870 -0.305 0.000 0.934 69 L CA 0.077 54.794 54.840 -0.206 0.000 0.865 69 L CB 1.983 43.932 42.059 -0.183 0.000 1.352 69 L HN 1.184 nan 8.230 nan 0.000 0.410 70 S N 1.767 117.325 115.700 -0.237 0.000 2.776 70 S HA 0.437 4.910 4.470 0.006 0.000 0.292 70 S C 0.041 174.580 174.600 -0.101 0.000 1.187 70 S CA -0.480 57.532 58.200 -0.315 0.000 0.834 70 S CB 1.526 64.372 63.200 -0.589 0.000 1.199 70 S HN 0.719 nan 8.310 nan 0.000 0.514 71 C N 1.541 120.771 119.300 -0.118 0.000 2.673 71 C HA 0.379 4.843 4.460 0.006 0.000 0.274 71 C C 0.430 175.361 174.990 -0.099 0.000 1.276 71 C CA -0.565 58.396 59.018 -0.095 0.000 1.701 71 C CB -1.982 25.704 27.740 -0.089 0.000 1.836 71 C HN 0.646 nan 8.230 nan 0.000 0.596 72 D N 2.541 122.879 120.400 -0.104 0.000 2.344 72 D HA 0.110 4.753 4.640 0.006 0.000 0.244 72 D C 0.122 176.215 176.300 -0.344 0.000 1.134 72 D CA 0.311 54.206 54.000 -0.174 0.000 0.930 72 D CB 0.695 41.418 40.800 -0.129 0.000 1.175 72 D HN 0.463 nan 8.370 nan 0.000 0.437 73 N N -1.215 117.329 118.700 -0.260 0.000 2.354 73 N HA -0.044 4.699 4.740 0.006 0.000 0.246 73 N C 0.740 176.019 175.510 -0.386 0.000 1.285 73 N CA -0.468 52.435 53.050 -0.246 0.000 0.925 73 N CB 0.378 38.799 38.487 -0.110 0.000 1.174 73 N HN 0.080 nan 8.380 nan 0.000 0.478 74 V N -0.370 119.417 119.914 -0.212 0.000 2.548 74 V HA -0.105 4.019 4.120 0.006 0.000 0.249 74 V C 2.367 178.458 176.094 -0.006 0.000 1.055 74 V CA 1.868 64.106 62.300 -0.104 0.000 1.065 74 V CB -1.473 30.349 31.823 -0.000 0.000 0.681 74 V HN 0.861 nan 8.190 nan 0.000 0.462 75 A N 0.251 123.070 122.820 -0.002 0.000 1.917 75 A HA -0.288 4.035 4.320 0.006 0.000 0.219 75 A C 1.987 179.640 177.584 0.116 0.000 1.182 75 A CA 2.299 54.369 52.037 0.055 0.000 0.633 75 A CB -0.589 18.438 19.000 0.045 0.000 0.819 75 A HN 0.524 nan 8.150 nan 0.000 0.448 76 D N -1.258 119.197 120.400 0.092 0.000 2.149 76 D HA -0.073 4.571 4.640 0.006 0.000 0.201 76 D C 1.701 178.111 176.300 0.183 0.000 0.972 76 D CA 1.227 55.352 54.000 0.208 0.000 0.835 76 D CB -0.555 40.349 40.800 0.173 0.000 0.966 76 D HN 0.755 nan 8.370 nan 0.000 0.476 77 H N 0.473 119.596 119.070 0.089 0.000 2.353 77 H HA -0.020 4.540 4.556 0.006 0.000 0.300 77 H C 2.026 177.401 175.328 0.079 0.000 1.090 77 H CA 0.860 56.977 56.048 0.115 0.000 1.327 77 H CB 0.386 30.202 29.762 0.090 0.000 1.383 77 H HN 0.049 nan 8.280 nan 0.000 0.508 78 K N 0.632 121.149 120.400 0.196 0.000 2.001 78 K HA -0.156 4.168 4.320 0.006 0.000 0.208 78 K C 2.196 178.866 176.600 0.116 0.000 1.048 78 K CA 1.134 57.488 56.287 0.112 0.000 0.932 78 K CB -0.009 32.545 32.500 0.091 0.000 0.715 78 K HN 0.312 nan 8.250 nan 0.000 0.437 79 E N -0.028 120.287 120.200 0.192 0.000 2.038 79 E HA -0.236 4.118 4.350 0.006 0.000 0.195 79 E C 1.828 178.597 176.600 0.282 0.000 1.000 79 E CA 1.335 57.894 56.400 0.265 0.000 0.803 79 E CB -0.123 29.826 29.700 0.415 0.000 0.750 79 E HN 0.379 nan 8.360 nan 0.000 0.448 80 W N 1.405 122.670 121.300 -0.058 0.000 2.402 80 W HA -0.100 4.564 4.660 0.006 0.000 0.286 80 W C 2.262 178.690 176.519 -0.152 0.000 1.221 80 W CA 1.522 58.676 57.345 -0.318 0.000 1.257 80 W CB -0.429 28.442 29.460 -0.982 0.000 1.120 80 W HN -0.039 nan 8.180 nan 0.000 0.551 81 S N 0.656 116.201 115.700 -0.258 0.000 2.387 81 S HA -0.234 4.239 4.470 0.006 0.000 0.230 81 S C 1.550 175.980 174.600 -0.284 0.000 1.035 81 S CA 1.697 59.665 58.200 -0.388 0.000 1.014 81 S CB -0.416 62.639 63.200 -0.241 0.000 0.836 81 S HN 0.305 nan 8.310 nan 0.000 0.466 82 E N 1.309 121.433 120.200 -0.126 0.000 2.153 82 E HA -0.129 4.224 4.350 0.006 0.000 0.194 82 E C 1.445 177.996 176.600 -0.082 0.000 0.988 82 E CA 0.955 57.313 56.400 -0.070 0.000 0.811 82 E CB -0.414 29.292 29.700 0.010 0.000 0.746 82 E HN 0.502 nan 8.360 nan 0.000 0.466 83 D N 0.022 120.365 120.400 -0.095 0.000 2.149 83 D HA -0.076 4.567 4.640 0.006 0.000 0.201 83 D C 2.134 178.309 176.300 -0.208 0.000 0.972 83 D CA 0.470 54.426 54.000 -0.074 0.000 0.835 83 D CB -0.167 40.684 40.800 0.086 0.000 0.966 83 D HN -0.000 nan 8.370 nan 0.000 0.476 84 V N 1.377 121.014 119.914 -0.461 0.000 2.261 84 V HA -0.236 3.887 4.120 0.006 0.000 0.246 84 V C 2.330 178.263 176.094 -0.268 0.000 1.047 84 V CA 1.512 63.524 62.300 -0.481 0.000 1.015 84 V CB -0.377 30.959 31.823 -0.811 0.000 0.642 84 V HN 0.176 nan 8.190 nan 0.000 0.446 85 K N -0.452 119.805 120.400 -0.238 0.000 2.020 85 K HA -0.280 4.044 4.320 0.006 0.000 0.212 85 K C 2.348 178.888 176.600 -0.100 0.000 1.050 85 K CA 1.935 58.130 56.287 -0.153 0.000 0.929 85 K CB -0.902 31.518 32.500 -0.133 0.000 0.714 85 K HN 0.594 nan 8.250 nan 0.000 0.443 86 C N 1.718 120.967 119.300 -0.086 0.000 2.398 86 C HA -0.137 4.327 4.460 0.006 0.000 0.276 86 C C 2.537 177.502 174.990 -0.042 0.000 1.222 86 C CA 0.667 59.656 59.018 -0.049 0.000 1.746 86 C CB -1.027 26.695 27.740 -0.029 0.000 2.039 86 C HN 0.463 nan 8.230 nan 0.000 0.470 87 L N 1.348 122.539 121.223 -0.052 0.000 2.093 87 L HA -0.065 4.279 4.340 0.006 0.000 0.208 87 L C 2.888 179.734 176.870 -0.040 0.000 1.085 87 L CA 2.246 57.065 54.840 -0.035 0.000 0.755 87 L CB -0.735 41.305 42.059 -0.032 0.000 0.904 87 L HN 0.701 nan 8.230 nan 0.000 0.435 88 S N -0.356 115.307 115.700 -0.062 0.000 2.402 88 S HA -0.172 4.301 4.470 0.006 0.000 0.233 88 S C 1.685 176.264 174.600 -0.036 0.000 1.030 88 S CA 1.392 59.560 58.200 -0.054 0.000 1.003 88 S CB -0.622 62.538 63.200 -0.066 0.000 0.813 88 S HN 0.698 nan 8.310 nan 0.000 0.477 89 G N -0.275 108.505 108.800 -0.033 0.000 2.184 89 G HA2 -0.243 3.720 3.960 0.006 0.000 0.264 89 G HA3 -0.243 3.720 3.960 0.006 0.000 0.264 89 G C 0.104 174.991 174.900 -0.023 0.000 0.975 89 G CA 0.249 45.336 45.100 -0.023 0.000 0.642 89 G HN 0.965 nan 8.290 nan 0.000 0.536 90 V N 1.366 121.263 119.914 -0.029 0.000 2.472 90 V HA 0.583 4.707 4.120 0.006 0.000 0.290 90 V C 0.513 176.589 176.094 -0.029 0.000 1.037 90 V CA -1.125 61.161 62.300 -0.024 0.000 0.908 90 V CB 1.822 33.633 31.823 -0.020 0.000 0.985 90 V HN 0.167 nan 8.190 nan 0.000 0.454 91 K N 2.357 122.744 120.400 -0.022 0.000 2.118 91 K HA 0.734 5.058 4.320 0.006 0.000 0.267 91 K C 0.388 176.973 176.600 -0.025 0.000 0.991 91 K CA 0.661 56.934 56.287 -0.023 0.000 0.916 91 K CB 1.446 33.936 32.500 -0.016 0.000 1.041 91 K HN 1.169 nan 8.250 nan 0.000 0.455 92 G N 2.164 110.947 108.800 -0.029 0.000 2.479 92 G HA2 -0.148 3.816 3.960 0.006 0.000 0.686 92 G HA3 -0.148 3.816 3.960 0.006 0.000 0.686 92 G C -1.243 173.630 174.900 -0.045 0.000 1.295 92 G CA -0.980 44.103 45.100 -0.029 0.000 0.922 92 G HN 0.498 nan 8.290 nan 0.000 0.582 93 D N 0.731 121.105 120.400 -0.042 0.000 2.478 93 D HA 0.245 4.888 4.640 0.006 0.000 0.234 93 D C 1.512 177.756 176.300 -0.094 0.000 1.154 93 D CA 0.182 54.146 54.000 -0.059 0.000 0.874 93 D CB 0.245 41.022 40.800 -0.038 0.000 1.198 93 D HN 0.356 nan 8.370 nan 0.000 0.455 94 M N 3.302 122.812 119.600 -0.151 0.000 2.336 94 M HA -0.043 4.440 4.480 0.006 0.000 0.371 94 M C -1.368 174.804 176.300 -0.214 0.000 1.542 94 M CA -0.473 54.668 55.300 -0.265 0.000 0.959 94 M CB -0.189 32.206 32.600 -0.341 0.000 2.033 94 M HN 0.215 nan 8.290 nan 0.000 0.472 95 P HA 0.096 nan 4.420 nan 0.000 0.262 95 P C -1.183 176.189 177.300 0.120 0.000 1.304 95 P CA 0.478 63.574 63.100 -0.006 0.000 0.859 95 P CB -0.090 31.653 31.700 0.072 0.000 1.310 96 Y N -2.363 117.974 120.300 0.062 0.000 2.562 96 Y HA 0.822 5.376 4.550 0.006 0.000 0.345 96 Y C -3.102 172.835 175.900 0.060 0.000 1.045 96 Y CA -3.573 54.593 58.100 0.109 0.000 1.028 96 Y CB -0.068 38.467 38.460 0.125 0.000 1.297 96 Y HN -0.330 nan 8.280 nan 0.000 0.463 97 P HA 0.478 nan 4.420 nan 0.000 0.276 97 P C -0.987 176.336 177.300 0.038 0.000 1.261 97 P CA -0.400 62.737 63.100 0.061 0.000 0.800 97 P CB 1.352 33.050 31.700 -0.004 0.000 1.066 98 I N 0.881 121.427 120.570 -0.041 0.000 2.418 98 I HA 0.356 4.530 4.170 0.006 0.000 0.287 98 I C 0.051 176.150 176.117 -0.031 0.000 1.008 98 I CA -0.786 60.437 61.300 -0.129 0.000 1.104 98 I CB 1.243 39.005 38.000 -0.397 0.000 1.264 98 I HN 0.127 nan 8.210 nan 0.000 0.438 99 I N 5.069 125.614 120.570 -0.042 0.000 2.474 99 I HA 0.320 4.494 4.170 0.006 0.000 0.287 99 I C 0.719 176.951 176.117 0.191 0.000 1.048 99 I CA -0.040 61.281 61.300 0.035 0.000 1.383 99 I CB 1.192 39.159 38.000 -0.054 0.000 1.412 99 I HN 0.650 nan 8.210 nan 0.000 0.531 100 A N 4.343 127.251 122.820 0.148 0.000 2.444 100 A HA 0.250 4.574 4.320 0.006 0.000 0.332 100 A C -0.223 177.339 177.584 -0.037 0.000 1.430 100 A CA -0.385 51.681 52.037 0.048 0.000 0.975 100 A CB -0.206 18.751 19.000 -0.072 0.000 1.147 100 A HN 0.717 nan 8.150 nan 0.000 0.524 101 D N 2.309 122.668 120.400 -0.068 0.000 2.631 101 D HA 0.194 4.838 4.640 0.006 0.000 0.227 101 D C 0.919 177.160 176.300 -0.098 0.000 1.146 101 D CA 0.189 54.120 54.000 -0.115 0.000 1.009 101 D CB 0.210 40.910 40.800 -0.167 0.000 1.057 101 D HN 0.634 nan 8.370 nan 0.000 0.509 102 E N -0.307 119.844 120.200 -0.082 0.000 2.170 102 E HA -0.092 4.261 4.350 0.006 0.000 0.191 102 E C 1.793 178.355 176.600 -0.064 0.000 0.981 102 E CA 0.943 57.300 56.400 -0.073 0.000 0.830 102 E CB 0.325 29.985 29.700 -0.066 0.000 0.775 102 E HN 0.520 nan 8.360 nan 0.000 0.470 103 T N -1.659 112.857 114.554 -0.063 0.000 3.072 103 T HA -0.025 4.329 4.350 0.006 0.000 0.266 103 T C 0.839 175.500 174.700 -0.065 0.000 1.127 103 T CA 0.345 62.411 62.100 -0.057 0.000 1.107 103 T CB 0.001 68.838 68.868 -0.052 0.000 0.910 103 T HN 0.007 nan 8.240 nan 0.000 0.513 104 R N 0.286 120.738 120.500 -0.081 0.000 3.878 104 R HA -0.148 4.195 4.340 0.006 0.000 0.330 104 R C 0.969 177.210 176.300 -0.098 0.000 1.186 104 R CA 1.091 57.139 56.100 -0.086 0.000 0.885 104 R CB -2.412 27.849 30.300 -0.065 0.000 1.377 104 R HN 0.644 nan 8.270 nan 0.000 0.523 105 E N -0.031 120.101 120.200 -0.113 0.000 2.107 105 E HA -0.074 4.279 4.350 0.006 0.000 0.191 105 E C 1.499 177.996 176.600 -0.172 0.000 0.982 105 E CA 1.429 57.755 56.400 -0.122 0.000 0.809 105 E CB -0.019 29.616 29.700 -0.110 0.000 0.756 105 E HN 0.406 nan 8.360 nan 0.000 0.459 106 L N 0.481 121.561 121.223 -0.238 0.000 2.044 106 L HA -0.085 4.258 4.340 0.006 0.000 0.205 106 L C 2.656 179.394 176.870 -0.220 0.000 1.075 106 L CA 0.729 55.376 54.840 -0.322 0.000 0.747 106 L CB -0.605 41.161 42.059 -0.489 0.000 0.903 106 L HN 0.117 nan 8.230 nan 0.000 0.435 107 A N 0.373 123.098 122.820 -0.157 0.000 1.869 107 A HA -0.227 4.096 4.320 0.006 0.000 0.218 107 A C 2.336 179.878 177.584 -0.070 0.000 1.203 107 A CA 2.574 54.557 52.037 -0.090 0.000 0.638 107 A CB -1.079 17.876 19.000 -0.075 0.000 0.831 107 A HN 0.197 nan 8.150 nan 0.000 0.450 108 V N -0.128 119.738 119.914 -0.080 0.000 2.307 108 V HA -0.233 3.891 4.120 0.006 0.000 0.245 108 V C 2.538 178.585 176.094 -0.077 0.000 1.045 108 V CA 2.405 64.667 62.300 -0.063 0.000 1.024 108 V CB -0.725 31.063 31.823 -0.059 0.000 0.651 108 V HN 0.696 nan 8.190 nan 0.000 0.449 109 K N 0.090 120.420 120.400 -0.116 0.000 2.032 109 K HA -0.135 4.189 4.320 0.006 0.000 0.209 109 K C 1.863 178.368 176.600 -0.160 0.000 1.048 109 K CA 1.676 57.878 56.287 -0.142 0.000 0.927 109 K CB -0.227 32.158 32.500 -0.192 0.000 0.712 109 K HN 0.387 nan 8.250 nan 0.000 0.441 110 L N -0.064 121.042 121.223 -0.195 0.000 2.599 110 L HA 0.136 4.480 4.340 0.006 0.000 0.230 110 L C 0.816 177.706 176.870 0.034 0.000 1.141 110 L CA 0.357 55.081 54.840 -0.194 0.000 0.877 110 L CB -0.135 41.689 42.059 -0.392 0.000 1.009 110 L HN 0.592 nan 8.230 nan 0.000 0.447 111 G N 1.942 110.754 108.800 0.020 0.000 2.246 111 G HA2 -0.312 3.651 3.960 0.006 0.000 0.273 111 G HA3 -0.312 3.651 3.960 0.006 0.000 0.273 111 G C 0.522 175.486 174.900 0.107 0.000 1.055 111 G CA 0.663 45.799 45.100 0.061 0.000 0.851 111 G HN 0.582 nan 8.290 nan 0.000 0.500 112 M N -1.942 117.720 119.600 0.103 0.000 2.692 112 M HA 0.579 5.062 4.480 0.006 0.000 0.372 112 M C 0.035 176.373 176.300 0.062 0.000 1.192 112 M CA -0.552 54.823 55.300 0.125 0.000 0.928 112 M CB 0.804 33.536 32.600 0.219 0.000 1.366 112 M HN -0.094 nan 8.290 nan 0.000 0.517 113 V N 1.717 121.652 119.914 0.035 0.000 2.572 113 V HA 0.095 4.219 4.120 0.006 0.000 0.291 113 V C -0.099 176.009 176.094 0.024 0.000 1.039 113 V CA 0.056 62.366 62.300 0.015 0.000 1.055 113 V CB 0.848 32.672 31.823 0.002 0.000 0.969 113 V HN 0.421 nan 8.190 nan 0.000 0.482 114 D N 5.930 126.341 120.400 0.019 0.000 2.350 114 D HA 0.253 4.896 4.640 0.006 0.000 0.249 114 D C -1.039 175.270 176.300 0.015 0.000 1.119 114 D CA -1.187 52.827 54.000 0.023 0.000 0.886 114 D CB 1.484 42.298 40.800 0.024 0.000 1.195 114 D HN 0.332 nan 8.370 nan 0.000 0.437 115 P HA -0.042 nan 4.420 nan 0.000 0.220 115 P C 0.008 177.312 177.300 0.008 0.000 1.152 115 P CA 0.985 64.091 63.100 0.011 0.000 0.812 115 P CB 0.513 32.220 31.700 0.011 0.000 0.792 116 D N -0.861 119.545 120.400 0.011 0.000 2.422 116 D HA 0.040 4.684 4.640 0.006 0.000 0.218 116 D C 0.293 176.598 176.300 0.008 0.000 1.047 116 D CA 0.504 54.509 54.000 0.009 0.000 0.885 116 D CB 0.468 41.274 40.800 0.011 0.000 1.035 116 D HN 0.179 nan 8.370 nan 0.000 0.502 117 E N 1.683 121.889 120.200 0.010 0.000 2.146 117 E HA 0.485 4.838 4.350 0.006 0.000 0.282 117 E C -0.169 176.430 176.600 -0.001 0.000 0.989 117 E CA -0.165 56.239 56.400 0.007 0.000 0.799 117 E CB 1.998 31.706 29.700 0.012 0.000 1.088 117 E HN -0.006 nan 8.360 nan 0.000 0.397 118 R N -0.136 120.361 120.500 -0.004 0.000 2.867 118 R HA 0.397 4.740 4.340 0.006 0.000 0.268 118 R C -0.001 176.293 176.300 -0.010 0.000 1.014 118 R CA -0.654 55.440 56.100 -0.009 0.000 0.946 118 R CB 1.130 31.425 30.300 -0.008 0.000 1.208 118 R HN 0.571 nan 8.270 nan 0.000 0.477 119 T N -1.597 112.948 114.554 -0.015 0.000 2.701 119 T HA -0.016 4.337 4.350 0.006 0.000 0.303 119 T C 1.245 175.938 174.700 -0.011 0.000 1.030 119 T CA 0.115 62.207 62.100 -0.015 0.000 1.010 119 T CB 0.566 69.423 68.868 -0.018 0.000 1.007 119 T HN 0.633 nan 8.240 nan 0.000 0.532 120 S N -0.339 115.354 115.700 -0.011 0.000 2.419 120 S HA -0.143 4.331 4.470 0.006 0.000 0.235 120 S C 1.786 176.380 174.600 -0.010 0.000 1.019 120 S CA 1.272 59.466 58.200 -0.010 0.000 0.982 120 S CB -1.329 61.864 63.200 -0.011 0.000 0.789 120 S HN 1.101 nan 8.310 nan 0.000 0.490 121 T N -2.742 111.805 114.554 -0.012 0.000 3.186 121 T HA 0.536 4.889 4.350 0.006 0.000 0.257 121 T C 1.317 176.010 174.700 -0.012 0.000 1.029 121 T CA 0.378 62.471 62.100 -0.012 0.000 0.916 121 T CB -0.226 68.634 68.868 -0.014 0.000 1.041 121 T HN 1.054 nan 8.240 nan 0.000 0.562 122 G N 1.931 110.724 108.800 -0.011 0.000 2.168 122 G HA2 -0.266 3.697 3.960 0.006 0.000 0.257 122 G HA3 -0.266 3.697 3.960 0.006 0.000 0.257 122 G C 0.097 174.988 174.900 -0.014 0.000 0.997 122 G CA 0.328 45.421 45.100 -0.011 0.000 0.708 122 G HN 0.600 nan 8.290 nan 0.000 0.520 123 M N 0.627 120.216 119.600 -0.017 0.000 2.243 123 M HA 0.232 4.715 4.480 0.006 0.000 0.341 123 M C -1.727 174.559 176.300 -0.023 0.000 1.130 123 M CA -1.243 54.044 55.300 -0.022 0.000 1.162 123 M CB 0.448 33.033 32.600 -0.026 0.000 1.497 123 M HN -0.045 nan 8.290 nan 0.000 0.456 124 P HA 0.387 nan 4.420 nan 0.000 0.274 124 P C -1.133 176.148 177.300 -0.031 0.000 1.246 124 P CA -0.255 62.830 63.100 -0.024 0.000 0.795 124 P CB 0.645 32.329 31.700 -0.026 0.000 1.006 125 L N -0.476 120.731 121.223 -0.027 0.000 2.424 125 L HA 0.451 4.795 4.340 0.006 0.000 0.258 125 L C 0.481 177.335 176.870 -0.028 0.000 0.995 125 L CA -0.904 53.915 54.840 -0.036 0.000 0.821 125 L CB 2.349 44.391 42.059 -0.029 0.000 1.383 125 L HN 0.368 nan 8.230 nan 0.000 0.410 126 T N -2.128 112.401 114.554 -0.042 0.000 2.828 126 T HA 0.321 4.674 4.350 0.006 0.000 0.290 126 T C 0.586 175.293 174.700 0.011 0.000 1.019 126 T CA -0.729 61.361 62.100 -0.017 0.000 1.031 126 T CB 1.250 70.097 68.868 -0.036 0.000 1.001 126 T HN 0.788 nan 8.240 nan 0.000 0.531 127 C N 1.202 120.529 119.300 0.044 0.000 2.062 127 C HA 0.610 5.074 4.460 0.006 0.000 0.333 127 C C 0.706 175.754 174.990 0.097 0.000 2.881 127 C CA -1.268 57.792 59.018 0.070 0.000 1.825 127 C CB -0.459 27.326 27.740 0.075 0.000 2.184 127 C HN 0.922 nan 8.230 nan 0.000 0.359 128 R N 1.266 121.840 120.500 0.123 0.000 2.666 128 R HA 0.579 4.923 4.340 0.006 0.000 0.275 128 R C -0.295 176.033 176.300 0.047 0.000 1.266 128 R CA 0.136 56.316 56.100 0.133 0.000 1.401 128 R CB 0.561 30.966 30.300 0.175 0.000 1.145 128 R HN 0.826 nan 8.270 nan 0.000 0.581 129 A N 1.781 124.618 122.820 0.027 0.000 2.303 129 A HA 0.650 4.974 4.320 0.006 0.000 0.317 129 A C -0.246 177.219 177.584 -0.198 0.000 1.149 129 A CA -0.532 51.419 52.037 -0.144 0.000 0.822 129 A CB 1.252 20.195 19.000 -0.096 0.000 1.131 129 A HN 0.327 nan 8.150 nan 0.000 0.493 130 V N 1.449 121.096 119.914 -0.445 0.000 2.588 130 V HA 0.513 4.636 4.120 0.006 0.000 0.304 130 V C -1.396 174.363 176.094 -0.558 0.000 1.042 130 V CA -0.232 61.880 62.300 -0.313 0.000 0.877 130 V CB 1.280 32.970 31.823 -0.221 0.000 0.996 130 V HN 0.701 nan 8.190 nan 0.000 0.425 131 F N 4.513 124.518 119.950 0.091 0.000 2.460 131 F HA 0.615 5.145 4.527 0.006 0.000 0.341 131 F C 0.097 175.923 175.800 0.043 0.000 1.130 131 F CA -0.579 57.462 58.000 0.068 0.000 0.962 131 F CB 1.427 40.451 39.000 0.040 0.000 1.171 131 F HN 0.229 nan 8.300 nan 0.000 0.436 132 I N 5.293 125.990 120.570 0.212 0.000 2.315 132 I HA 0.403 4.576 4.170 0.006 0.000 0.291 132 I C -0.543 175.713 176.117 0.232 0.000 1.006 132 I CA -0.424 61.019 61.300 0.237 0.000 1.265 132 I CB 1.073 39.218 38.000 0.242 0.000 1.387 132 I HN 0.455 nan 8.210 nan 0.000 0.475 133 I N 5.358 126.042 120.570 0.191 0.000 2.436 133 I HA 0.430 4.603 4.170 0.006 0.000 0.289 133 I C 0.806 176.844 176.117 -0.132 0.000 1.010 133 I CA -0.325 60.995 61.300 0.034 0.000 1.098 133 I CB 1.847 39.825 38.000 -0.036 0.000 1.266 133 I HN 0.584 nan 8.210 nan 0.000 0.434 134 G N 5.309 113.856 108.800 -0.421 0.000 2.616 134 G HA2 0.304 4.268 3.960 0.006 0.000 0.268 134 G HA3 0.304 4.268 3.960 0.006 0.000 0.268 134 G C -1.944 172.523 174.900 -0.722 0.000 1.213 134 G CA -1.063 43.413 45.100 -1.040 0.000 0.926 134 G HN 0.415 nan 8.290 nan 0.000 0.523 135 P HA -0.030 nan 4.420 nan 0.000 0.225 135 P C 0.782 177.895 177.300 -0.313 0.000 1.148 135 P CA 1.227 64.055 63.100 -0.454 0.000 0.779 135 P CB 0.146 31.628 31.700 -0.364 0.000 0.780 136 D N -1.620 118.601 120.400 -0.300 0.000 2.328 136 D HA -0.018 4.625 4.640 0.006 0.000 0.221 136 D C 0.552 176.739 176.300 -0.188 0.000 1.072 136 D CA -0.077 53.805 54.000 -0.197 0.000 0.850 136 D CB -0.411 40.301 40.800 -0.147 0.000 0.922 136 D HN -0.116 nan 8.370 nan 0.000 0.516 137 K N -0.725 119.524 120.400 -0.250 0.000 3.446 137 K HA -0.186 4.138 4.320 0.006 0.000 0.312 137 K C -0.329 176.253 176.600 -0.030 0.000 1.329 137 K CA 0.650 56.795 56.287 -0.235 0.000 0.935 137 K CB -2.186 30.037 32.500 -0.461 0.000 1.281 137 K HN 0.433 nan 8.250 nan 0.000 0.457 138 K N 0.762 121.139 120.400 -0.038 0.000 2.118 138 K HA 0.353 4.677 4.320 0.006 0.000 0.267 138 K C 0.307 176.961 176.600 0.090 0.000 0.991 138 K CA -0.969 55.351 56.287 0.055 0.000 0.916 138 K CB 0.988 33.502 32.500 0.022 0.000 1.041 138 K HN -0.019 nan 8.250 nan 0.000 0.455 139 L N 3.172 124.515 121.223 0.200 0.000 2.360 139 L HA 0.039 4.383 4.340 0.006 0.000 0.276 139 L C 0.566 177.543 176.870 0.178 0.000 1.121 139 L CA 0.607 55.595 54.840 0.247 0.000 0.845 139 L CB 0.491 42.776 42.059 0.378 0.000 1.143 139 L HN 0.496 nan 8.230 nan 0.000 0.452 140 K N 4.973 125.482 120.400 0.181 0.000 2.365 140 K HA 0.402 4.726 4.320 0.006 0.000 0.195 140 K C -0.479 176.222 176.600 0.168 0.000 1.079 140 K CA 0.283 56.675 56.287 0.176 0.000 0.979 140 K CB 0.251 32.905 32.500 0.257 0.000 0.929 140 K HN 0.601 nan 8.250 nan 0.000 0.523 141 L N 0.202 121.529 121.223 0.174 0.000 2.591 141 L HA 0.315 4.659 4.340 0.006 0.000 0.257 141 L C -1.747 175.188 176.870 0.109 0.000 0.935 141 L CA -0.289 54.626 54.840 0.124 0.000 0.873 141 L CB 2.083 44.204 42.059 0.104 0.000 1.397 141 L HN 0.106 nan 8.230 nan 0.000 0.414 142 S N 4.080 119.811 115.700 0.052 0.000 2.536 142 S HA 0.784 5.258 4.470 0.006 0.000 0.271 142 S C -0.895 173.648 174.600 -0.094 0.000 1.134 142 S CA -0.744 57.419 58.200 -0.063 0.000 0.897 142 S CB 1.721 64.913 63.200 -0.012 0.000 1.094 142 S HN 0.849 nan 8.310 nan 0.000 0.473 143 I N -0.102 120.346 120.570 -0.204 0.000 2.740 143 I HA 0.829 5.003 4.170 0.006 0.000 0.303 143 I C -1.816 174.210 176.117 -0.152 0.000 1.044 143 I CA -1.411 59.811 61.300 -0.130 0.000 1.064 143 I CB 1.874 39.746 38.000 -0.214 0.000 1.249 143 I HN 0.590 nan 8.210 nan 0.000 0.433 144 L N 5.909 127.156 121.223 0.041 0.000 2.454 144 L HA 0.496 4.840 4.340 0.006 0.000 0.258 144 L C -1.300 175.730 176.870 0.267 0.000 1.025 144 L CA -0.159 54.728 54.840 0.079 0.000 0.901 144 L CB 0.855 42.949 42.059 0.058 0.000 1.210 144 L HN 0.472 nan 8.230 nan 0.000 0.457 145 Y N 4.383 124.662 120.300 -0.037 0.000 2.352 145 Y HA 0.630 5.183 4.550 0.006 0.000 0.326 145 Y C -2.018 173.886 175.900 0.007 0.000 1.166 145 Y CA -2.940 55.150 58.100 -0.016 0.000 1.182 145 Y CB 0.795 39.242 38.460 -0.022 0.000 1.216 145 Y HN 0.386 nan 8.280 nan 0.000 0.474 146 P HA 0.209 nan 4.420 nan 0.000 0.280 146 P C 0.021 177.381 177.300 0.101 0.000 1.272 146 P CA -0.168 62.983 63.100 0.085 0.000 0.819 146 P CB 1.245 32.965 31.700 0.033 0.000 1.122 147 A N 1.490 124.359 122.820 0.082 0.000 1.971 147 A HA -0.243 4.081 4.320 0.006 0.000 0.222 147 A C 1.964 179.599 177.584 0.084 0.000 1.182 147 A CA 3.061 55.149 52.037 0.085 0.000 0.649 147 A CB -2.267 16.769 19.000 0.061 0.000 0.818 147 A HN 0.712 nan 8.150 nan 0.000 0.458 148 T N -4.152 110.439 114.554 0.061 0.000 2.995 148 T HA 0.061 4.415 4.350 0.006 0.000 0.269 148 T C 0.654 175.389 174.700 0.059 0.000 1.091 148 T CA 1.415 63.545 62.100 0.050 0.000 1.128 148 T CB -0.354 68.530 68.868 0.026 0.000 0.891 148 T HN 0.250 nan 8.240 nan 0.000 0.492 149 T N 2.014 116.612 114.554 0.074 0.000 2.864 149 T HA 0.609 4.963 4.350 0.006 0.000 0.310 149 T C 0.424 175.238 174.700 0.189 0.000 1.040 149 T CA -0.730 61.416 62.100 0.077 0.000 0.977 149 T CB 1.135 69.984 68.868 -0.032 0.000 0.976 149 T HN 0.451 nan 8.240 nan 0.000 0.459 150 G N 2.775 111.682 108.800 0.177 0.000 2.544 150 G HA2 0.387 4.350 3.960 0.006 0.000 0.242 150 G HA3 0.387 4.350 3.960 0.006 0.000 0.242 150 G C 0.053 175.094 174.900 0.234 0.000 1.247 150 G CA -0.536 44.692 45.100 0.214 0.000 0.840 150 G HN 0.599 nan 8.290 nan 0.000 0.578 151 R N 0.166 120.738 120.500 0.119 0.000 2.583 151 R HA 0.233 4.577 4.340 0.006 0.000 0.268 151 R C -0.094 176.057 176.300 -0.247 0.000 1.101 151 R CA -0.703 55.275 56.100 -0.203 0.000 1.180 151 R CB 0.535 30.407 30.300 -0.713 0.000 1.128 151 R HN 0.521 nan 8.270 nan 0.000 0.568 152 N N 1.192 119.677 118.700 -0.358 0.000 2.558 152 N HA 0.094 4.838 4.740 0.006 0.000 0.242 152 N C -0.380 174.902 175.510 -0.381 0.000 0.979 152 N CA -0.289 52.646 53.050 -0.191 0.000 0.931 152 N CB 0.450 38.908 38.487 -0.047 0.000 1.122 152 N HN 0.435 nan 8.380 nan 0.000 0.508 153 F N 1.118 121.050 119.950 -0.030 0.000 2.502 153 F HA 0.003 4.534 4.527 0.006 0.000 0.298 153 F C 2.263 178.043 175.800 -0.034 0.000 1.111 153 F CA 0.365 58.351 58.000 -0.024 0.000 1.445 153 F CB 0.128 39.123 39.000 -0.008 0.000 1.081 153 F HN 0.421 nan 8.300 nan 0.000 0.558 154 S N -0.255 115.479 115.700 0.056 0.000 2.371 154 S HA -0.197 4.276 4.470 0.006 0.000 0.224 154 S C 2.001 176.576 174.600 -0.041 0.000 1.029 154 S CA 1.305 59.501 58.200 -0.008 0.000 0.978 154 S CB -0.234 62.962 63.200 -0.007 0.000 0.833 154 S HN 0.354 nan 8.310 nan 0.000 0.466 155 E N 1.571 121.743 120.200 -0.045 0.000 2.110 155 E HA -0.087 4.267 4.350 0.006 0.000 0.193 155 E C 1.698 178.266 176.600 -0.053 0.000 0.988 155 E CA 1.095 57.468 56.400 -0.044 0.000 0.804 155 E CB -0.432 29.241 29.700 -0.044 0.000 0.745 155 E HN 0.524 nan 8.360 nan 0.000 0.458 156 I N 0.023 120.544 120.570 -0.082 0.000 2.286 156 I HA -0.237 3.936 4.170 0.006 0.000 0.248 156 I C 2.138 178.243 176.117 -0.019 0.000 1.115 156 I CA 0.849 62.125 61.300 -0.040 0.000 1.392 156 I CB -0.107 37.881 38.000 -0.019 0.000 1.065 156 I HN 0.178 nan 8.210 nan 0.000 0.418 157 L N -0.174 121.000 121.223 -0.082 0.000 2.240 157 L HA -0.115 4.228 4.340 0.006 0.000 0.211 157 L C 2.661 179.468 176.870 -0.106 0.000 1.106 157 L CA 0.782 55.507 54.840 -0.192 0.000 0.793 157 L CB -0.414 41.461 42.059 -0.306 0.000 0.927 157 L HN 0.205 nan 8.230 nan 0.000 0.446 158 R N 0.331 120.802 120.500 -0.047 0.000 2.057 158 R HA -0.127 4.217 4.340 0.006 0.000 0.229 158 R C 2.291 178.669 176.300 0.129 0.000 1.136 158 R CA 1.795 57.910 56.100 0.024 0.000 0.952 158 R CB -0.128 30.183 30.300 0.020 0.000 0.848 158 R HN 0.330 nan 8.270 nan 0.000 0.430 159 V N -1.210 118.746 119.914 0.070 0.000 2.626 159 V HA -0.111 4.013 4.120 0.006 0.000 0.252 159 V C 2.115 178.207 176.094 -0.003 0.000 1.067 159 V CA 1.347 63.681 62.300 0.057 0.000 1.081 159 V CB -0.593 31.250 31.823 0.032 0.000 0.686 159 V HN 0.242 nan 8.190 nan 0.000 0.468 160 I N 0.823 121.365 120.570 -0.045 0.000 2.226 160 I HA -0.183 3.991 4.170 0.006 0.000 0.245 160 I C 2.485 178.485 176.117 -0.196 0.000 1.100 160 I CA 2.019 63.217 61.300 -0.171 0.000 1.374 160 I CB -0.550 37.348 38.000 -0.170 0.000 1.057 160 I HN 0.288 nan 8.210 nan 0.000 0.413 161 D N 0.055 120.429 120.400 -0.044 0.000 2.117 161 D HA -0.169 4.475 4.640 0.006 0.000 0.197 161 D C 2.291 178.654 176.300 0.105 0.000 0.987 161 D CA 1.436 55.477 54.000 0.069 0.000 0.829 161 D CB -0.191 40.720 40.800 0.185 0.000 0.961 161 D HN 0.174 nan 8.370 nan 0.000 0.460 162 S N 0.007 115.755 115.700 0.080 0.000 2.343 162 S HA -0.110 4.363 4.470 0.006 0.000 0.219 162 S C 2.199 176.690 174.600 -0.182 0.000 1.033 162 S CA 0.817 58.867 58.200 -0.249 0.000 1.014 162 S CB -0.367 62.700 63.200 -0.221 0.000 0.915 162 S HN 0.165 nan 8.310 nan 0.000 0.435 163 L N 0.959 122.109 121.223 -0.122 0.000 2.079 163 L HA -0.148 4.195 4.340 0.006 0.000 0.210 163 L C 2.931 179.752 176.870 -0.081 0.000 1.081 163 L CA 1.540 56.343 54.840 -0.062 0.000 0.752 163 L CB -0.559 41.480 42.059 -0.034 0.000 0.896 163 L HN 0.419 nan 8.230 nan 0.000 0.433 164 Q N -0.590 119.048 119.800 -0.271 0.000 2.119 164 Q HA -0.207 4.137 4.340 0.006 0.000 0.201 164 Q C 2.213 178.191 176.000 -0.037 0.000 0.972 164 Q CA 1.226 56.900 55.803 -0.214 0.000 0.847 164 Q CB -0.094 28.419 28.738 -0.375 0.000 0.903 164 Q HN 0.358 nan 8.270 nan 0.000 0.433 165 L N 0.413 121.606 121.223 -0.050 0.000 2.023 165 L HA -0.125 4.219 4.340 0.006 0.000 0.205 165 L C 2.415 179.274 176.870 -0.019 0.000 1.073 165 L CA 2.323 57.150 54.840 -0.022 0.000 0.745 165 L CB -0.900 41.132 42.059 -0.045 0.000 0.900 165 L HN 0.261 nan 8.230 nan 0.000 0.435 166 T N -2.829 111.688 114.554 -0.062 0.000 3.007 166 T HA -0.043 4.311 4.350 0.006 0.000 0.270 166 T C 1.810 176.529 174.700 0.031 0.000 1.107 166 T CA 0.818 62.896 62.100 -0.037 0.000 1.118 166 T CB -0.761 68.058 68.868 -0.081 0.000 0.889 166 T HN 0.371 nan 8.240 nan 0.000 0.506 167 A N 1.248 124.115 122.820 0.080 0.000 1.969 167 A HA 0.006 4.330 4.320 0.006 0.000 0.218 167 A C 2.292 179.931 177.584 0.090 0.000 1.169 167 A CA 1.269 53.380 52.037 0.123 0.000 0.635 167 A CB -0.444 18.701 19.000 0.241 0.000 0.810 167 A HN 0.594 nan 8.150 nan 0.000 0.445 168 Q N -1.337 118.509 119.800 0.077 0.000 2.392 168 Q HA 0.189 4.533 4.340 0.006 0.000 0.219 168 Q C -0.043 175.992 176.000 0.059 0.000 0.895 168 Q CA 0.489 56.331 55.803 0.066 0.000 0.929 168 Q CB 0.603 29.381 28.738 0.067 0.000 1.077 168 Q HN 0.189 nan 8.270 nan 0.000 0.532 169 K N 0.238 120.678 120.400 0.066 0.000 2.395 169 K HA 0.344 4.668 4.320 0.006 0.000 0.247 169 K C -0.770 175.909 176.600 0.132 0.000 0.973 169 K CA -0.597 55.751 56.287 0.102 0.000 0.828 169 K CB 1.485 34.061 32.500 0.126 0.000 1.272 169 K HN -0.177 nan 8.250 nan 0.000 0.439 170 K N 1.421 121.966 120.400 0.242 0.000 3.216 170 K HA 0.115 4.438 4.320 0.006 0.000 0.277 170 K C 0.297 177.000 176.600 0.172 0.000 1.246 170 K CA -0.221 56.208 56.287 0.236 0.000 1.227 170 K CB -0.253 32.411 32.500 0.274 0.000 1.487 170 K HN 0.359 nan 8.250 nan 0.000 0.341 171 V N -3.310 116.629 119.914 0.042 0.000 3.155 171 V HA 0.943 5.066 4.120 0.006 0.000 0.313 171 V C -0.967 175.046 176.094 -0.135 0.000 1.162 171 V CA -1.244 60.991 62.300 -0.109 0.000 1.048 171 V CB 1.965 33.704 31.823 -0.140 0.000 1.092 171 V HN 0.109 nan 8.190 nan 0.000 0.447 172 A N 0.937 123.638 122.820 -0.198 0.000 2.520 172 A HA 0.863 5.187 4.320 0.006 0.000 0.298 172 A C -0.239 177.163 177.584 -0.303 0.000 1.051 172 A CA -0.059 51.849 52.037 -0.215 0.000 0.690 172 A CB 1.664 20.576 19.000 -0.146 0.000 1.281 172 A HN 1.832 nan 8.150 nan 0.000 0.402 173 T N 1.263 115.573 114.554 -0.407 0.000 2.799 173 T HA 0.740 5.093 4.350 0.006 0.000 0.286 173 T C -2.104 172.456 174.700 -0.232 0.000 0.973 173 T CA -1.445 60.314 62.100 -0.570 0.000 1.035 173 T CB 1.039 69.195 68.868 -1.187 0.000 0.932 173 T HN 0.490 nan 8.240 nan 0.000 0.469 174 P HA 0.381 nan 4.420 nan 0.000 0.277 174 P C -0.083 177.279 177.300 0.102 0.000 1.271 174 P CA -0.654 62.464 63.100 0.030 0.000 0.795 174 P CB 0.176 31.927 31.700 0.085 0.000 1.101 175 A N 1.171 124.040 122.820 0.081 0.000 2.600 175 A HA -0.048 4.276 4.320 0.006 0.000 0.244 175 A C 0.716 178.377 177.584 0.128 0.000 1.016 175 A CA 0.904 52.994 52.037 0.089 0.000 0.778 175 A CB -1.215 17.826 19.000 0.069 0.000 0.920 175 A HN 0.710 nan 8.150 nan 0.000 0.513 176 D N -0.667 119.810 120.400 0.127 0.000 3.076 176 D HA -0.187 4.456 4.640 0.006 0.000 0.218 176 D C -0.186 176.200 176.300 0.143 0.000 1.156 176 D CA 1.657 55.723 54.000 0.109 0.000 0.921 176 D CB -1.836 39.003 40.800 0.065 0.000 1.113 176 D HN 0.883 nan 8.370 nan 0.000 0.418 177 W N 2.067 123.368 121.300 0.001 0.000 2.264 177 W HA 0.189 4.851 4.660 0.005 0.000 0.331 177 W C 0.251 176.763 176.519 -0.013 0.000 1.364 177 W CA 0.345 57.689 57.345 -0.001 0.000 1.253 177 W CB 0.547 30.006 29.460 -0.001 0.000 1.215 177 W HN -0.138 nan 8.180 nan 0.000 0.561 178 Q N 6.865 126.221 119.800 -0.740 0.000 2.266 178 Q HA 0.341 4.684 4.340 0.006 0.000 0.261 178 Q C -2.178 172.865 176.000 -1.594 0.000 0.985 178 Q CA -2.518 52.704 55.803 -0.969 0.000 0.873 178 Q CB 0.800 29.254 28.738 -0.473 0.000 1.306 178 Q HN 0.325 nan 8.270 nan 0.000 0.447 179 P HA -0.062 nan 4.420 nan 0.000 0.257 179 P C 0.560 177.624 177.300 -0.392 0.000 1.162 179 P CA 1.602 64.226 63.100 -0.794 0.000 0.762 179 P CB 0.114 31.576 31.700 -0.397 0.000 0.753 180 G N 1.968 110.680 108.800 -0.147 0.000 2.195 180 G HA2 -0.168 3.796 3.960 0.006 0.000 0.224 180 G HA3 -0.168 3.796 3.960 0.006 0.000 0.224 180 G C 0.034 174.922 174.900 -0.020 0.000 0.990 180 G CA -0.365 44.710 45.100 -0.041 0.000 0.639 180 G HN 0.469 nan 8.290 nan 0.000 0.514 181 D N 0.563 120.917 120.400 -0.077 0.000 2.383 181 D HA 0.483 5.127 4.640 0.006 0.000 0.248 181 D C 1.130 177.583 176.300 0.256 0.000 1.170 181 D CA -0.257 53.765 54.000 0.036 0.000 0.977 181 D CB 0.446 41.227 40.800 -0.030 0.000 1.120 181 D HN 0.367 nan 8.370 nan 0.000 0.481 182 R N -0.031 120.604 120.500 0.225 0.000 2.539 182 R HA 0.372 4.715 4.340 0.006 0.000 0.275 182 R C -0.385 176.077 176.300 0.270 0.000 1.077 182 R CA -0.397 55.839 56.100 0.227 0.000 1.097 182 R CB 0.513 30.926 30.300 0.188 0.000 1.018 182 R HN 0.371 nan 8.270 nan 0.000 0.483 183 C N 1.776 121.154 119.300 0.130 0.000 2.531 183 C HA 0.572 5.035 4.460 0.006 0.000 0.369 183 C C -0.017 174.913 174.990 -0.100 0.000 1.258 183 C CA -0.923 58.074 59.018 -0.034 0.000 1.876 183 C CB 1.407 29.068 27.740 -0.131 0.000 2.256 183 C HN 0.636 nan 8.230 nan 0.000 0.510 184 M N 1.562 121.041 119.600 -0.203 0.000 2.363 184 M HA 0.387 4.870 4.480 0.006 0.000 0.343 184 M C -0.420 175.695 176.300 -0.307 0.000 1.165 184 M CA -0.552 54.586 55.300 -0.272 0.000 1.046 184 M CB 0.815 33.259 32.600 -0.260 0.000 1.648 184 M HN 0.331 nan 8.290 nan 0.000 0.452 185 V N 3.835 123.535 119.914 -0.357 0.000 2.530 185 V HA 0.203 4.327 4.120 0.006 0.000 0.282 185 V C 0.513 176.487 176.094 -0.200 0.000 1.048 185 V CA -0.862 61.183 62.300 -0.424 0.000 0.997 185 V CB 0.957 32.509 31.823 -0.452 0.000 0.987 185 V HN 0.741 nan 8.190 nan 0.000 0.477 186 V N 4.822 124.662 119.914 -0.124 0.000 2.999 186 V HA 0.209 4.333 4.120 0.006 0.000 0.307 186 V C -0.797 175.283 176.094 -0.023 0.000 1.084 186 V CA -0.781 61.483 62.300 -0.059 0.000 1.155 186 V CB 0.180 31.989 31.823 -0.023 0.000 0.975 186 V HN 0.761 nan 8.190 nan 0.000 0.490 187 P HA 0.010 nan 4.420 nan 0.000 0.225 187 P C 1.267 178.577 177.300 0.016 0.000 1.148 187 P CA 1.669 64.771 63.100 0.003 0.000 0.779 187 P CB -0.052 31.638 31.700 -0.015 0.000 0.780 188 G N -0.136 108.674 108.800 0.018 0.000 2.920 188 G HA2 0.076 4.040 3.960 0.006 0.000 0.208 188 G HA3 0.076 4.040 3.960 0.006 0.000 0.208 188 G C 0.450 175.376 174.900 0.044 0.000 1.159 188 G CA -0.052 45.063 45.100 0.026 0.000 0.784 188 G HN 0.163 nan 8.290 nan 0.000 0.535 189 V N 2.219 122.173 119.914 0.065 0.000 2.555 189 V HA 0.287 4.411 4.120 0.006 0.000 0.286 189 V C 0.880 177.019 176.094 0.075 0.000 1.044 189 V CA -0.586 61.771 62.300 0.095 0.000 1.026 189 V CB 1.078 33.013 31.823 0.185 0.000 0.981 189 V HN 0.419 nan 8.190 nan 0.000 0.480 190 S N 4.419 120.156 115.700 0.061 0.000 2.624 190 S HA 0.441 4.915 4.470 0.006 0.000 0.263 190 S C 1.360 175.995 174.600 0.058 0.000 1.287 190 S CA -0.051 58.178 58.200 0.049 0.000 0.990 190 S CB 1.302 64.522 63.200 0.035 0.000 0.950 190 S HN 0.989 nan 8.310 nan 0.000 0.561 191 A N 0.291 123.140 122.820 0.047 0.000 1.933 191 A HA -0.082 4.241 4.320 0.006 0.000 0.218 191 A C 2.107 179.718 177.584 0.045 0.000 1.175 191 A CA 1.808 53.873 52.037 0.048 0.000 0.628 191 A CB -1.143 17.878 19.000 0.036 0.000 0.814 191 A HN 0.980 nan 8.150 nan 0.000 0.444 192 E N 0.106 120.326 120.200 0.034 0.000 2.047 192 E HA -0.212 4.142 4.350 0.006 0.000 0.191 192 E C 1.970 178.584 176.600 0.023 0.000 0.987 192 E CA 1.604 58.019 56.400 0.025 0.000 0.799 192 E CB -0.244 29.467 29.700 0.018 0.000 0.752 192 E HN 0.716 nan 8.360 nan 0.000 0.449 193 E N -0.517 119.700 120.200 0.028 0.000 2.150 193 E HA -0.140 4.214 4.350 0.006 0.000 0.193 193 E C 1.736 178.347 176.600 0.017 0.000 0.985 193 E CA 0.917 57.325 56.400 0.015 0.000 0.814 193 E CB -0.198 29.515 29.700 0.022 0.000 0.752 193 E HN 0.335 nan 8.360 nan 0.000 0.466 194 A N 0.735 123.602 122.820 0.078 0.000 2.119 194 A HA -0.092 4.232 4.320 0.006 0.000 0.217 194 A C 1.959 179.603 177.584 0.099 0.000 1.153 194 A CA 0.954 53.086 52.037 0.158 0.000 0.692 194 A CB -0.233 18.892 19.000 0.209 0.000 0.799 194 A HN 0.124 nan 8.150 nan 0.000 0.458 195 K N -0.829 119.599 120.400 0.047 0.000 2.097 195 K HA -0.075 4.249 4.320 0.006 0.000 0.205 195 K C 1.720 178.322 176.600 0.003 0.000 1.050 195 K CA 1.781 58.087 56.287 0.032 0.000 0.938 195 K CB -0.020 32.492 32.500 0.021 0.000 0.718 195 K HN 0.504 nan 8.250 nan 0.000 0.442 196 T N 0.557 115.091 114.554 -0.033 0.000 3.010 196 T HA -0.011 4.343 4.350 0.006 0.000 0.252 196 T C 1.429 176.047 174.700 -0.137 0.000 1.047 196 T CA 0.299 62.359 62.100 -0.065 0.000 1.140 196 T CB 0.054 68.882 68.868 -0.067 0.000 0.885 196 T HN -0.000 nan 8.240 nan 0.000 0.464 197 L N 0.064 121.138 121.223 -0.248 0.000 2.162 197 L HA 0.348 4.692 4.340 0.006 0.000 0.205 197 L C -0.273 176.142 176.870 -0.759 0.000 1.086 197 L CA 1.292 55.781 54.840 -0.585 0.000 0.778 197 L CB -0.256 41.309 42.059 -0.822 0.000 0.928 197 L HN 0.197 nan 8.230 nan 0.000 0.446 198 F N -0.905 119.053 119.950 0.014 0.000 2.710 198 F HA 0.379 4.908 4.527 0.002 0.000 0.345 198 F C -1.664 174.148 175.800 0.019 0.000 1.362 198 F CA -2.163 55.848 58.000 0.018 0.000 1.175 198 F CB 0.087 39.099 39.000 0.020 0.000 1.561 198 F HN -0.098 nan 8.300 nan 0.000 0.593 199 P HA -0.155 nan 4.420 nan 0.000 0.217 199 P C 0.777 178.132 177.300 0.092 0.000 1.148 199 P CA 1.502 64.650 63.100 0.081 0.000 0.828 199 P CB 0.292 32.021 31.700 0.048 0.000 0.783 200 N N -1.630 117.139 118.700 0.115 0.000 2.235 200 N HA 0.080 4.823 4.740 0.006 0.000 0.209 200 N C 0.624 176.190 175.510 0.094 0.000 1.122 200 N CA -0.073 53.031 53.050 0.090 0.000 0.845 200 N CB -0.131 38.404 38.487 0.081 0.000 1.004 200 N HN 0.273 nan 8.380 nan 0.000 0.499 201 M N 1.364 121.034 119.600 0.116 0.000 2.245 201 M HA 0.016 4.500 4.480 0.006 0.000 0.344 201 M C 0.165 176.509 176.300 0.073 0.000 1.170 201 M CA 0.462 55.817 55.300 0.091 0.000 1.135 201 M CB 0.751 33.411 32.600 0.100 0.000 1.574 201 M HN 0.020 nan 8.290 nan 0.000 0.452 202 E N 4.416 124.665 120.200 0.083 0.000 2.145 202 E HA 0.399 4.753 4.350 0.006 0.000 0.270 202 E C -1.697 174.962 176.600 0.098 0.000 0.906 202 E CA -0.822 55.626 56.400 0.078 0.000 0.761 202 E CB 1.434 31.175 29.700 0.069 0.000 1.116 202 E HN 0.602 nan 8.360 nan 0.000 0.408 203 V N 5.367 125.313 119.914 0.053 0.000 2.408 203 V HA 0.170 4.294 4.120 0.006 0.000 0.267 203 V C 0.342 176.453 176.094 0.029 0.000 1.047 203 V CA -0.351 61.963 62.300 0.023 0.000 0.937 203 V CB 0.651 32.471 31.823 -0.004 0.000 0.999 203 V HN 0.599 nan 8.190 nan 0.000 0.472 204 K N 4.374 124.805 120.400 0.051 0.000 2.211 204 K HA 0.667 4.991 4.320 0.006 0.000 0.275 204 K C 0.206 176.780 176.600 -0.043 0.000 1.024 204 K CA -0.458 55.854 56.287 0.042 0.000 0.887 204 K CB 1.218 33.815 32.500 0.161 0.000 1.084 204 K HN 0.800 nan 8.250 nan 0.000 0.463 205 A N 3.126 125.923 122.820 -0.038 0.000 2.445 205 A HA 0.392 4.716 4.320 0.006 0.000 0.242 205 A C -0.301 177.244 177.584 -0.064 0.000 1.075 205 A CA -0.386 51.616 52.037 -0.058 0.000 0.777 205 A CB 0.324 19.306 19.000 -0.031 0.000 1.013 205 A HN 0.636 nan 8.150 nan 0.000 0.493 206 V N -0.500 119.367 119.914 -0.079 0.000 3.007 206 V HA 0.560 4.684 4.120 0.006 0.000 0.311 206 V C -2.210 173.877 176.094 -0.013 0.000 1.120 206 V CA -1.603 60.666 62.300 -0.052 0.000 0.980 206 V CB 1.059 32.822 31.823 -0.099 0.000 1.033 206 V HN 0.612 nan 8.190 nan 0.000 0.429 207 P HA -0.226 nan 4.420 nan 0.000 0.217 207 P C 1.924 179.240 177.300 0.026 0.000 1.158 207 P CA 2.566 65.677 63.100 0.018 0.000 0.887 207 P CB -0.016 31.699 31.700 0.025 0.000 0.792 208 S N -1.858 113.870 115.700 0.047 0.000 2.465 208 S HA -0.028 4.446 4.470 0.006 0.000 0.241 208 S C 1.876 176.507 174.600 0.052 0.000 1.000 208 S CA 1.480 59.717 58.200 0.062 0.000 0.964 208 S CB -1.340 61.926 63.200 0.110 0.000 0.763 208 S HN 0.401 nan 8.310 nan 0.000 0.512 209 G N 0.706 109.525 108.800 0.031 0.000 2.320 209 G HA2 -0.313 3.651 3.960 0.006 0.000 0.242 209 G HA3 -0.313 3.651 3.960 0.006 0.000 0.242 209 G C 0.245 175.158 174.900 0.021 0.000 1.033 209 G CA 0.319 45.430 45.100 0.019 0.000 0.620 209 G HN 0.675 nan 8.290 nan 0.000 0.517 210 K N 0.340 120.780 120.400 0.066 0.000 2.339 210 K HA 0.401 4.725 4.320 0.006 0.000 0.260 210 K C 1.395 177.998 176.600 0.004 0.000 0.989 210 K CA 0.941 57.291 56.287 0.104 0.000 0.888 210 K CB 0.175 32.851 32.500 0.294 0.000 0.983 210 K HN 0.495 nan 8.250 nan 0.000 0.515 211 G N 0.593 109.411 108.800 0.030 0.000 3.899 211 G HA2 0.058 4.021 3.960 0.006 0.000 0.293 211 G HA3 0.058 4.021 3.960 0.006 0.000 0.293 211 G C 0.366 175.237 174.900 -0.048 0.000 1.054 211 G CA -0.251 44.825 45.100 -0.040 0.000 0.846 211 G HN 0.704 nan 8.290 nan 0.000 0.525 212 Y N -1.398 118.884 120.300 -0.030 0.000 2.490 212 Y HA 0.384 4.938 4.550 0.007 0.000 0.285 212 Y C 1.009 176.852 175.900 -0.095 0.000 1.117 212 Y CA -0.821 57.247 58.100 -0.054 0.000 1.262 212 Y CB 0.099 38.529 38.460 -0.049 0.000 1.043 212 Y HN 0.015 nan 8.280 nan 0.000 0.553 213 L N 3.740 124.626 121.223 -0.562 0.000 2.384 213 L HA 0.289 4.633 4.340 0.006 0.000 0.258 213 L C -0.655 176.037 176.870 -0.298 0.000 1.266 213 L CA 0.016 54.611 54.840 -0.407 0.000 1.162 213 L CB -0.685 41.108 42.059 -0.444 0.000 1.375 213 L HN 0.165 nan 8.230 nan 0.000 0.420 214 R N 3.332 123.662 120.500 -0.284 0.000 2.393 214 R HA 0.433 4.777 4.340 0.006 0.000 0.315 214 R C -1.359 174.780 176.300 -0.267 0.000 0.952 214 R CA -0.623 55.370 56.100 -0.178 0.000 0.842 214 R CB 1.346 31.580 30.300 -0.110 0.000 1.163 214 R HN 0.254 nan 8.270 nan 0.000 0.450 215 Y N 0.301 120.549 120.300 -0.087 0.000 2.387 215 Y HA 0.458 5.011 4.550 0.004 0.000 0.336 215 Y C 0.718 176.562 175.900 -0.094 0.000 1.067 215 Y CA -0.531 57.518 58.100 -0.085 0.000 1.114 215 Y CB 2.503 40.936 38.460 -0.044 0.000 1.208 215 Y HN 0.406 nan 8.280 nan 0.000 0.458 216 T N 3.570 118.158 114.554 0.057 0.000 2.916 216 T HA 0.502 4.856 4.350 0.006 0.000 0.305 216 T C -2.932 171.809 174.700 0.068 0.000 1.119 216 T CA -2.384 59.728 62.100 0.020 0.000 1.008 216 T CB 1.366 70.148 68.868 -0.144 0.000 1.129 216 T HN 0.221 nan 8.240 nan 0.000 0.480 217 P HA 0.081 nan 4.420 nan 0.000 0.269 217 P C -0.872 176.498 177.300 0.116 0.000 1.211 217 P CA -0.093 63.065 63.100 0.097 0.000 0.781 217 P CB 0.240 31.992 31.700 0.086 0.000 0.877 218 Q N 2.963 122.845 119.800 0.136 0.000 2.255 218 Q HA 0.094 4.438 4.340 0.006 0.000 0.280 218 Q C -1.854 174.225 176.000 0.131 0.000 1.068 218 Q CA -1.367 54.531 55.803 0.158 0.000 0.911 218 Q CB -0.229 28.635 28.738 0.210 0.000 1.157 218 Q HN 0.265 nan 8.270 nan 0.000 0.380 219 P HA 0.001 nan 4.420 nan 0.000 0.271 219 P C -1.232 176.125 177.300 0.095 0.000 1.216 219 P CA -0.029 63.150 63.100 0.132 0.000 0.776 219 P CB 0.614 32.418 31.700 0.173 0.000 0.881 220 K N 2.351 122.794 120.400 0.072 0.000 2.294 220 K HA 0.159 4.483 4.320 0.006 0.000 0.288 220 K C 0.121 176.748 176.600 0.046 0.000 1.072 220 K CA -0.080 56.239 56.287 0.052 0.000 0.960 220 K CB -0.021 32.502 32.500 0.037 0.000 1.043 220 K HN 0.345 nan 8.250 nan 0.000 0.455 221 S N 0.000 115.729 115.700 0.048 0.000 2.498 221 S HA 0.000 4.474 4.470 0.006 0.000 0.327 221 S CA 0.000 58.226 58.200 0.043 0.000 1.107 221 S CB 0.000 63.230 63.200 0.050 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517