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 2oyo_1_B DATA FIRST_RESID 10 DATA SEQUENCE DRISSLPVPD ATQVPEGVRK LWAKAEANIG FVPNVFRAQA VNGEQFLAWW DATA SEQUENCE NYFNLLLNKE GYLTNAEREL VAVVVSGVNR CLYCAVSHGA ALREFLGDPQ DATA SEQUENCE KADAVAVNWR HADLTEREQA LAAYAEKLTR HPAEVTAADL EPLRAVGLDD DATA SEQUENCE HQIXELVQVI GXFNLTNRVS SALGFVPNPE YYRQAR 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.296 176.300 -0.007 0.000 2.045 10 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 10 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 11 R N 0.955 121.458 120.500 0.005 0.000 2.522 11 R HA 0.436 4.778 4.340 0.002 0.000 0.284 11 R C 1.069 177.388 176.300 0.032 0.000 1.032 11 R CA 0.537 56.647 56.100 0.018 0.000 1.049 11 R CB 0.203 30.519 30.300 0.027 0.000 0.956 11 R HN 0.678 nan 8.270 nan 0.000 0.422 12 I N -0.244 120.345 120.570 0.031 0.000 4.147 12 I HA 0.350 4.521 4.170 0.002 0.000 0.329 12 I C -0.277 175.900 176.117 0.100 0.000 1.424 12 I CA -0.421 60.911 61.300 0.054 0.000 1.127 12 I CB 0.922 38.924 38.000 0.004 0.000 1.128 12 I HN 0.392 nan 8.210 nan 0.000 0.417 13 S N -0.514 115.253 115.700 0.112 0.000 2.565 13 S HA 0.375 4.846 4.470 0.002 0.000 0.274 13 S C 0.291 174.969 174.600 0.131 0.000 1.144 13 S CA -0.211 58.108 58.200 0.198 0.000 0.849 13 S CB 1.713 65.014 63.200 0.169 0.000 1.103 13 S HN 0.130 nan 8.310 nan 0.000 0.455 14 S N 1.637 117.415 115.700 0.130 0.000 2.489 14 S HA 0.277 4.748 4.470 0.002 0.000 0.228 14 S C 0.526 175.163 174.600 0.062 0.000 0.995 14 S CA 0.307 58.550 58.200 0.070 0.000 0.934 14 S CB -0.397 62.826 63.200 0.038 0.000 0.771 14 S HN 0.514 nan 8.310 nan 0.000 0.522 15 L N 1.400 122.676 121.223 0.088 0.000 2.358 15 L HA 0.453 4.794 4.340 0.002 0.000 0.268 15 L C -2.517 174.385 176.870 0.053 0.000 1.032 15 L CA -2.749 52.130 54.840 0.066 0.000 0.805 15 L CB 0.144 42.250 42.059 0.078 0.000 1.253 15 L HN -0.174 nan 8.230 nan 0.000 0.452 16 P HA 0.009 nan 4.420 nan 0.000 0.265 16 P C -0.914 176.397 177.300 0.018 0.000 1.187 16 P CA -0.077 63.037 63.100 0.023 0.000 0.766 16 P CB 0.476 32.188 31.700 0.020 0.000 0.820 17 V N 5.521 125.437 119.914 0.003 0.000 2.394 17 V HA 0.306 4.427 4.120 0.002 0.000 0.282 17 V C -1.704 174.394 176.094 0.007 0.000 1.031 17 V CA -1.613 60.678 62.300 -0.016 0.000 0.881 17 V CB 0.947 32.740 31.823 -0.049 0.000 0.982 17 V HN 0.607 nan 8.190 nan 0.000 0.451 18 P HA 0.254 nan 4.420 nan 0.000 0.275 18 P C -0.902 176.473 177.300 0.126 0.000 1.227 18 P CA -0.263 62.874 63.100 0.061 0.000 0.781 18 P CB 0.970 32.702 31.700 0.054 0.000 0.906 19 D N 1.232 121.703 120.400 0.118 0.000 2.478 19 D HA 0.261 4.902 4.640 0.002 0.000 0.269 19 D C 1.351 177.805 176.300 0.256 0.000 1.232 19 D CA -0.627 53.480 54.000 0.178 0.000 1.059 19 D CB -0.167 40.690 40.800 0.094 0.000 1.104 19 D HN 0.250 nan 8.370 nan 0.000 0.566 20 A N -0.700 122.296 122.820 0.293 0.000 1.978 20 A HA -0.144 4.178 4.320 0.002 0.000 0.220 20 A C 2.058 179.657 177.584 0.025 0.000 1.170 20 A CA 2.518 54.670 52.037 0.191 0.000 0.636 20 A CB -1.541 17.585 19.000 0.211 0.000 0.810 20 A HN 0.762 nan 8.150 nan 0.000 0.448 21 T N -3.273 111.308 114.554 0.044 0.000 3.085 21 T HA -0.001 4.351 4.350 0.002 0.000 0.263 21 T C 1.369 176.067 174.700 -0.003 0.000 1.127 21 T CA 1.312 63.419 62.100 0.011 0.000 1.103 21 T CB -0.151 68.729 68.868 0.020 0.000 0.921 21 T HN 0.594 nan 8.240 nan 0.000 0.510 22 Q N 0.803 120.606 119.800 0.005 0.000 2.194 22 Q HA 0.356 4.698 4.340 0.002 0.000 0.214 22 Q C 0.208 176.192 176.000 -0.027 0.000 0.838 22 Q CA -0.381 55.421 55.803 -0.000 0.000 0.972 22 Q CB 1.353 30.105 28.738 0.022 0.000 1.131 22 Q HN 0.654 nan 8.270 nan 0.000 0.498 23 V N -2.805 117.061 119.914 -0.080 0.000 3.019 23 V HA 0.696 4.817 4.120 0.002 0.000 0.317 23 V C -2.736 173.267 176.094 -0.153 0.000 1.094 23 V CA -2.792 59.421 62.300 -0.145 0.000 1.000 23 V CB 1.253 32.896 31.823 -0.301 0.000 1.060 23 V HN -0.135 nan 8.190 nan 0.000 0.443 24 P HA 0.248 nan 4.420 nan 0.000 0.274 24 P C 0.714 177.913 177.300 -0.167 0.000 1.246 24 P CA -0.148 62.888 63.100 -0.107 0.000 0.795 24 P CB 0.691 32.360 31.700 -0.052 0.000 1.006 25 E N 0.721 120.848 120.200 -0.120 0.000 2.130 25 E HA -0.199 4.152 4.350 0.002 0.000 0.196 25 E C 2.035 178.547 176.600 -0.146 0.000 0.998 25 E CA 1.746 58.069 56.400 -0.128 0.000 0.806 25 E CB -0.866 28.789 29.700 -0.075 0.000 0.738 25 E HN 0.669 nan 8.360 nan 0.000 0.459 26 G N 0.263 109.000 108.800 -0.104 0.000 2.442 26 G HA2 -0.255 3.706 3.960 0.002 0.000 0.219 26 G HA3 -0.255 3.706 3.960 0.002 0.000 0.219 26 G C 1.613 176.420 174.900 -0.155 0.000 1.141 26 G CA 1.039 46.090 45.100 -0.081 0.000 0.763 26 G HN 0.246 nan 8.290 nan 0.000 0.554 27 V N 0.533 120.296 119.914 -0.250 0.000 2.323 27 V HA -0.130 3.991 4.120 0.002 0.000 0.244 27 V C 2.879 178.427 176.094 -0.910 0.000 1.041 27 V CA 1.841 63.840 62.300 -0.501 0.000 1.025 27 V CB -0.488 30.992 31.823 -0.571 0.000 0.656 27 V HN 0.308 nan 8.190 nan 0.000 0.451 28 R N 0.259 120.286 120.500 -0.788 0.000 2.105 28 R HA -0.187 4.154 4.340 0.002 0.000 0.239 28 R C 2.384 178.533 176.300 -0.252 0.000 1.135 28 R CA 1.542 57.283 56.100 -0.598 0.000 0.967 28 R CB -0.345 29.751 30.300 -0.340 0.000 0.861 28 R HN 0.520 nan 8.270 nan 0.000 0.442 29 K N 0.338 120.625 120.400 -0.189 0.000 2.097 29 K HA -0.131 4.190 4.320 0.002 0.000 0.205 29 K C 2.054 178.629 176.600 -0.042 0.000 1.050 29 K CA 0.859 57.102 56.287 -0.073 0.000 0.938 29 K CB -0.192 32.277 32.500 -0.052 0.000 0.718 29 K HN 0.039 nan 8.250 nan 0.000 0.442 30 L N 0.449 121.601 121.223 -0.119 0.000 2.017 30 L HA -0.134 4.207 4.340 0.002 0.000 0.208 30 L C 1.790 178.712 176.870 0.086 0.000 1.073 30 L CA 1.635 56.402 54.840 -0.121 0.000 0.745 30 L CB -0.531 41.296 42.059 -0.386 0.000 0.894 30 L HN 0.226 nan 8.230 nan 0.000 0.432 31 W N 0.113 121.376 121.300 -0.060 0.000 2.318 31 W HA -0.169 4.492 4.660 0.002 0.000 0.313 31 W C 2.725 179.254 176.519 0.017 0.000 1.221 31 W CA 1.547 58.904 57.345 0.020 0.000 1.266 31 W CB -1.686 27.777 29.460 0.006 0.000 1.150 31 W HN 0.365 nan 8.180 nan 0.000 0.496 32 A N 0.011 122.969 122.820 0.231 0.000 1.902 32 A HA -0.219 4.102 4.320 0.002 0.000 0.217 32 A C 2.117 179.761 177.584 0.099 0.000 1.181 32 A CA 2.125 54.243 52.037 0.135 0.000 0.623 32 A CB -0.828 18.226 19.000 0.089 0.000 0.818 32 A HN 0.302 nan 8.150 nan 0.000 0.443 33 K N -0.367 120.089 120.400 0.094 0.000 2.057 33 K HA -0.094 4.227 4.320 0.002 0.000 0.207 33 K C 2.201 178.855 176.600 0.090 0.000 1.049 33 K CA 1.199 57.537 56.287 0.086 0.000 0.931 33 K CB -0.332 32.223 32.500 0.092 0.000 0.714 33 K HN 0.376 nan 8.250 nan 0.000 0.440 34 A N 1.153 124.044 122.820 0.119 0.000 1.865 34 A HA -0.240 4.081 4.320 0.002 0.000 0.217 34 A C 1.990 179.550 177.584 -0.041 0.000 1.191 34 A CA 1.939 54.017 52.037 0.069 0.000 0.623 34 A CB -0.710 18.385 19.000 0.158 0.000 0.826 34 A HN 0.507 nan 8.150 nan 0.000 0.444 35 E N -0.542 119.659 120.200 0.002 0.000 2.097 35 E HA -0.173 4.178 4.350 0.002 0.000 0.196 35 E C 2.137 178.733 176.600 -0.008 0.000 1.000 35 E CA 1.250 57.640 56.400 -0.015 0.000 0.804 35 E CB -0.248 29.473 29.700 0.035 0.000 0.740 35 E HN 0.595 nan 8.360 nan 0.000 0.454 36 A N 0.569 123.400 122.820 0.018 0.000 1.968 36 A HA -0.130 4.191 4.320 0.002 0.000 0.217 36 A C 1.799 179.390 177.584 0.012 0.000 1.169 36 A CA 1.256 53.306 52.037 0.021 0.000 0.638 36 A CB -0.186 18.834 19.000 0.034 0.000 0.812 36 A HN 0.191 nan 8.150 nan 0.000 0.446 37 N N -0.392 118.311 118.700 0.006 0.000 2.387 37 N HA 0.065 4.806 4.740 0.002 0.000 0.176 37 N C 1.528 177.022 175.510 -0.028 0.000 1.022 37 N CA 1.589 54.643 53.050 0.008 0.000 0.883 37 N CB 0.114 38.626 38.487 0.042 0.000 1.019 37 N HN 0.747 nan 8.380 nan 0.000 0.435 38 I N -5.041 115.466 120.570 -0.105 0.000 4.327 38 I HA 0.466 4.637 4.170 0.002 0.000 0.331 38 I C 0.984 177.009 176.117 -0.153 0.000 1.348 38 I CA 0.226 61.421 61.300 -0.175 0.000 1.152 38 I CB 0.838 38.619 38.000 -0.365 0.000 1.151 38 I HN 0.008 nan 8.210 nan 0.000 0.410 39 G N 2.258 110.994 108.800 -0.107 0.000 2.176 39 G HA2 -0.249 3.713 3.960 0.002 0.000 0.232 39 G HA3 -0.249 3.713 3.960 0.002 0.000 0.232 39 G C -0.018 174.954 174.900 0.120 0.000 0.986 39 G CA 0.297 45.414 45.100 0.029 0.000 0.643 39 G HN 0.760 nan 8.290 nan 0.000 0.522 40 F N -2.310 117.602 119.950 -0.064 0.000 2.741 40 F HA 0.709 5.237 4.527 0.002 0.000 0.311 40 F C -0.710 175.042 175.800 -0.080 0.000 1.149 40 F CA -1.802 56.143 58.000 -0.092 0.000 0.930 40 F CB 1.021 39.933 39.000 -0.146 0.000 1.312 40 F HN 0.184 nan 8.300 nan 0.000 0.450 41 V N 2.536 122.464 119.914 0.023 0.000 2.364 41 V HA 0.383 4.505 4.120 0.002 0.000 0.272 41 V C -2.200 173.894 176.094 0.001 0.000 1.036 41 V CA -1.837 60.416 62.300 -0.077 0.000 0.880 41 V CB 0.847 32.546 31.823 -0.207 0.000 0.991 41 V HN 0.555 nan 8.190 nan 0.000 0.460 42 P HA 0.034 nan 4.420 nan 0.000 0.261 42 P C 0.624 177.873 177.300 -0.086 0.000 1.173 42 P CA 0.305 63.358 63.100 -0.079 0.000 0.760 42 P CB 0.435 31.738 31.700 -0.661 0.000 0.783 43 N N 2.177 120.939 118.700 0.104 0.000 2.205 43 N HA -0.124 4.617 4.740 0.002 0.000 0.186 43 N C 1.707 177.109 175.510 -0.179 0.000 1.015 43 N CA 0.722 53.774 53.050 0.002 0.000 0.862 43 N CB -0.717 37.856 38.487 0.144 0.000 0.986 43 N HN 0.187 nan 8.380 nan 0.000 0.429 44 V N 0.441 120.227 119.914 -0.212 0.000 2.594 44 V HA -0.176 3.946 4.120 0.002 0.000 0.253 44 V C 1.450 177.485 176.094 -0.099 0.000 1.069 44 V CA 1.291 63.306 62.300 -0.476 0.000 1.082 44 V CB -0.573 30.943 31.823 -0.511 0.000 0.680 44 V HN 0.074 nan 8.190 nan 0.000 0.469 45 F N 0.754 120.655 119.950 -0.082 0.000 2.365 45 F HA 0.043 4.571 4.527 0.002 0.000 0.300 45 F C 2.430 178.138 175.800 -0.154 0.000 1.090 45 F CA 0.970 58.949 58.000 -0.035 0.000 1.408 45 F CB -0.741 38.347 39.000 0.147 0.000 1.060 45 F HN 0.250 nan 8.300 nan 0.000 0.534 46 R N -0.387 120.059 120.500 -0.089 0.000 2.074 46 R HA 0.196 4.537 4.340 0.002 0.000 0.218 46 R C 2.401 178.572 176.300 -0.215 0.000 1.137 46 R CA 0.943 56.960 56.100 -0.138 0.000 0.998 46 R CB -0.780 29.329 30.300 -0.318 0.000 0.895 46 R HN 0.110 nan 8.270 nan 0.000 0.442 47 A N 1.024 123.611 122.820 -0.388 0.000 1.930 47 A HA -0.168 4.154 4.320 0.002 0.000 0.217 47 A C 1.925 179.274 177.584 -0.393 0.000 1.175 47 A CA 1.117 52.863 52.037 -0.485 0.000 0.627 47 A CB -0.274 18.188 19.000 -0.897 0.000 0.815 47 A HN 0.292 nan 8.150 nan 0.000 0.443 48 Q N -0.991 118.547 119.800 -0.436 0.000 2.360 48 Q HA 0.305 4.647 4.340 0.002 0.000 0.202 48 Q C 1.340 177.290 176.000 -0.083 0.000 0.915 48 Q CA 0.419 56.176 55.803 -0.077 0.000 0.943 48 Q CB -0.056 28.698 28.738 0.028 0.000 1.064 48 Q HN 0.592 nan 8.270 nan 0.000 0.511 49 A N -0.427 122.185 122.820 -0.346 0.000 2.278 49 A HA 0.070 4.391 4.320 0.002 0.000 0.212 49 A C 1.703 179.237 177.584 -0.082 0.000 1.213 49 A CA 0.056 51.870 52.037 -0.371 0.000 0.840 49 A CB -0.025 18.677 19.000 -0.496 0.000 0.866 49 A HN 0.256 nan 8.150 nan 0.000 0.489 50 V N 0.689 120.592 119.914 -0.017 0.000 2.282 50 V HA -0.204 3.917 4.120 0.002 0.000 0.249 50 V C 0.436 176.555 176.094 0.042 0.000 1.057 50 V CA 1.734 64.048 62.300 0.023 0.000 1.032 50 V CB -0.627 31.223 31.823 0.046 0.000 0.645 50 V HN 0.627 nan 8.190 nan 0.000 0.447 51 N N 0.114 118.860 118.700 0.077 0.000 2.546 51 N HA 0.355 5.096 4.740 0.002 0.000 0.238 51 N C 0.874 176.467 175.510 0.138 0.000 0.984 51 N CA 0.557 53.662 53.050 0.091 0.000 0.935 51 N CB 1.241 39.784 38.487 0.093 0.000 1.122 51 N HN 0.184 nan 8.380 nan 0.000 0.510 52 G N 1.389 110.249 108.800 0.101 0.000 2.421 52 G HA2 -0.226 3.735 3.960 0.002 0.000 0.216 52 G HA3 -0.226 3.735 3.960 0.002 0.000 0.216 52 G C 1.215 176.229 174.900 0.191 0.000 1.171 52 G CA 0.644 45.821 45.100 0.127 0.000 0.775 52 G HN 0.381 nan 8.290 nan 0.000 0.543 53 E N 0.508 120.787 120.200 0.131 0.000 2.107 53 E HA -0.076 4.276 4.350 0.002 0.000 0.191 53 E C 2.678 179.368 176.600 0.149 0.000 0.982 53 E CA 0.700 57.172 56.400 0.121 0.000 0.809 53 E CB -0.350 29.396 29.700 0.076 0.000 0.756 53 E HN 0.572 nan 8.360 nan 0.000 0.459 54 Q N -0.277 119.618 119.800 0.158 0.000 2.096 54 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 54 Q C 2.047 178.202 176.000 0.258 0.000 0.982 54 Q CA 1.392 57.301 55.803 0.177 0.000 0.850 54 Q CB -0.316 28.512 28.738 0.151 0.000 0.901 54 Q HN 0.231 nan 8.270 nan 0.000 0.422 55 F N 1.066 121.122 119.950 0.178 0.000 2.095 55 F HA -0.228 4.300 4.527 0.002 0.000 0.298 55 F C 1.694 177.712 175.800 0.364 0.000 1.104 55 F CA 1.411 59.568 58.000 0.263 0.000 1.232 55 F CB -0.159 38.938 39.000 0.161 0.000 0.987 55 F HN -0.031 nan 8.300 nan 0.000 0.475 56 L N -0.124 121.204 121.223 0.175 0.000 2.141 56 L HA -0.157 4.184 4.340 0.002 0.000 0.209 56 L C 2.757 179.661 176.870 0.057 0.000 1.094 56 L CA 1.022 55.908 54.840 0.076 0.000 0.763 56 L CB -1.109 41.036 42.059 0.145 0.000 0.908 56 L HN 0.286 nan 8.230 nan 0.000 0.437 57 A N -0.611 122.266 122.820 0.095 0.000 1.929 57 A HA -0.247 4.074 4.320 0.002 0.000 0.216 57 A C 1.984 179.628 177.584 0.100 0.000 1.176 57 A CA 1.181 53.264 52.037 0.076 0.000 0.628 57 A CB -0.915 18.135 19.000 0.083 0.000 0.816 57 A HN 0.614 nan 8.150 nan 0.000 0.444 58 W N -0.171 121.132 121.300 0.005 0.000 2.335 58 W HA -0.212 4.451 4.660 0.004 0.000 0.311 58 W C 2.209 178.755 176.519 0.046 0.000 1.213 58 W CA 1.829 59.201 57.345 0.045 0.000 1.274 58 W CB -0.585 28.880 29.460 0.009 0.000 1.148 58 W HN 0.513 nan 8.180 nan 0.000 0.498 59 W N 1.809 122.796 121.300 -0.521 0.000 2.338 59 W HA -0.314 4.347 4.660 0.002 0.000 0.304 59 W C 1.990 178.242 176.519 -0.444 0.000 1.212 59 W CA 1.873 58.745 57.345 -0.789 0.000 1.264 59 W CB -1.044 28.003 29.460 -0.688 0.000 1.142 59 W HN 0.062 nan 8.180 nan 0.000 0.512 60 N N 0.048 118.501 118.700 -0.412 0.000 2.061 60 N HA -0.322 4.420 4.740 0.002 0.000 0.193 60 N C 1.849 177.152 175.510 -0.346 0.000 1.030 60 N CA 2.384 55.203 53.050 -0.384 0.000 0.856 60 N CB -1.212 37.185 38.487 -0.151 0.000 1.023 60 N HN 0.198 nan 8.380 nan 0.000 0.424 61 Y N -0.028 120.028 120.300 -0.407 0.000 2.153 61 Y HA -0.025 4.526 4.550 0.002 0.000 0.289 61 Y C 2.030 177.666 175.900 -0.440 0.000 1.127 61 Y CA 1.146 59.042 58.100 -0.340 0.000 1.131 61 Y CB -1.255 37.075 38.460 -0.217 0.000 0.995 61 Y HN 0.160 nan 8.280 nan 0.000 0.505 62 F N 1.313 120.744 119.950 -0.866 0.000 2.091 62 F HA -0.302 4.227 4.527 0.002 0.000 0.299 62 F C 2.355 177.696 175.800 -0.766 0.000 1.103 62 F CA 2.394 59.836 58.000 -0.930 0.000 1.228 62 F CB -0.713 37.539 39.000 -1.245 0.000 0.984 62 F HN 0.170 nan 8.300 nan 0.000 0.477 63 N N 0.469 118.639 118.700 -0.882 0.000 2.120 63 N HA -0.201 4.541 4.740 0.002 0.000 0.188 63 N C 1.794 176.975 175.510 -0.548 0.000 1.024 63 N CA 1.574 54.088 53.050 -0.893 0.000 0.852 63 N CB -0.530 37.066 38.487 -1.485 0.000 1.003 63 N HN 0.384 nan 8.380 nan 0.000 0.424 64 L N -0.064 120.876 121.223 -0.471 0.000 2.017 64 L HA -0.006 4.335 4.340 0.002 0.000 0.208 64 L C 2.048 178.743 176.870 -0.292 0.000 1.073 64 L CA 1.411 56.071 54.840 -0.299 0.000 0.745 64 L CB -0.862 41.085 42.059 -0.186 0.000 0.894 64 L HN 0.310 nan 8.230 nan 0.000 0.432 65 L N -1.660 119.326 121.223 -0.395 0.000 2.109 65 L HA -0.073 4.268 4.340 0.002 0.000 0.207 65 L C 2.021 178.661 176.870 -0.384 0.000 1.086 65 L CA 1.544 56.160 54.840 -0.373 0.000 0.760 65 L CB -0.302 41.428 42.059 -0.548 0.000 0.910 65 L HN 0.206 nan 8.230 nan 0.000 0.437 66 L N -1.089 119.810 121.223 -0.540 0.000 2.316 66 L HA 0.113 4.455 4.340 0.002 0.000 0.207 66 L C 1.719 178.449 176.870 -0.233 0.000 1.070 66 L CA 0.800 55.380 54.840 -0.434 0.000 0.820 66 L CB -0.950 40.658 42.059 -0.751 0.000 0.992 66 L HN 0.352 nan 8.230 nan 0.000 0.466 67 N N -0.493 118.074 118.700 -0.221 0.000 2.510 67 N HA 0.045 4.786 4.740 0.002 0.000 0.186 67 N C 0.544 175.998 175.510 -0.094 0.000 1.051 67 N CA 0.289 53.295 53.050 -0.074 0.000 0.877 67 N CB 0.818 39.320 38.487 0.024 0.000 1.183 67 N HN 0.244 nan 8.380 nan 0.000 0.443 68 K N 1.371 121.681 120.400 -0.150 0.000 2.098 68 K HA 0.214 4.536 4.320 0.002 0.000 0.244 68 K C -0.089 176.420 176.600 -0.151 0.000 1.014 68 K CA -0.417 55.791 56.287 -0.132 0.000 0.917 68 K CB 0.944 33.357 32.500 -0.145 0.000 1.072 68 K HN 0.053 nan 8.250 nan 0.000 0.477 69 E N 0.264 120.377 120.200 -0.145 0.000 2.480 69 E HA 0.037 4.389 4.350 0.002 0.000 0.258 69 E C 0.135 176.588 176.600 -0.245 0.000 0.984 69 E CA -0.120 56.172 56.400 -0.179 0.000 0.930 69 E CB 0.685 30.285 29.700 -0.166 0.000 0.936 69 E HN 0.691 nan 8.360 nan 0.000 0.466 70 G N 1.454 110.084 108.800 -0.283 0.000 3.187 70 G HA2 0.166 4.127 3.960 0.002 0.000 0.175 70 G HA3 0.166 4.127 3.960 0.002 0.000 0.175 70 G C -0.605 173.980 174.900 -0.525 0.000 1.112 70 G CA -0.341 44.510 45.100 -0.416 0.000 0.821 70 G HN 0.538 nan 8.290 nan 0.000 0.636 71 Y N -0.220 120.038 120.300 -0.071 0.000 2.481 71 Y HA 0.496 5.047 4.550 0.002 0.000 0.258 71 Y C 1.034 176.902 175.900 -0.052 0.000 1.103 71 Y CA -0.089 57.980 58.100 -0.053 0.000 1.287 71 Y CB 0.342 38.794 38.460 -0.014 0.000 1.108 71 Y HN -0.079 nan 8.280 nan 0.000 0.529 72 L N 0.259 121.514 121.223 0.053 0.000 2.334 72 L HA 0.410 4.751 4.340 0.002 0.000 0.272 72 L C 0.614 177.440 176.870 -0.073 0.000 1.020 72 L CA -1.061 53.774 54.840 -0.008 0.000 0.812 72 L CB 1.495 43.545 42.059 -0.015 0.000 1.264 72 L HN 0.022 nan 8.230 nan 0.000 0.439 73 T N -2.772 111.731 114.554 -0.084 0.000 2.828 73 T HA 0.100 4.451 4.350 0.002 0.000 0.290 73 T C 0.982 175.557 174.700 -0.209 0.000 1.019 73 T CA -0.639 61.380 62.100 -0.135 0.000 1.031 73 T CB 0.689 69.493 68.868 -0.107 0.000 1.001 73 T HN 0.493 nan 8.240 nan 0.000 0.531 74 N N 0.929 119.413 118.700 -0.360 0.000 2.149 74 N HA -0.116 4.625 4.740 0.002 0.000 0.188 74 N C 2.220 177.443 175.510 -0.477 0.000 1.019 74 N CA 1.495 54.172 53.050 -0.621 0.000 0.857 74 N CB -0.924 36.715 38.487 -1.414 0.000 0.997 74 N HN 0.838 nan 8.380 nan 0.000 0.426 75 A N 1.373 124.015 122.820 -0.296 0.000 1.902 75 A HA -0.156 4.166 4.320 0.002 0.000 0.217 75 A C 2.144 179.707 177.584 -0.036 0.000 1.181 75 A CA 1.408 53.417 52.037 -0.046 0.000 0.623 75 A CB -0.498 18.516 19.000 0.024 0.000 0.818 75 A HN 0.331 nan 8.150 nan 0.000 0.443 76 E N -0.564 119.595 120.200 -0.067 0.000 2.051 76 E HA -0.187 4.164 4.350 0.002 0.000 0.192 76 E C 2.358 178.924 176.600 -0.057 0.000 0.991 76 E CA 1.229 57.598 56.400 -0.052 0.000 0.799 76 E CB -0.156 29.514 29.700 -0.051 0.000 0.748 76 E HN 0.546 nan 8.360 nan 0.000 0.449 77 R N 0.681 121.134 120.500 -0.077 0.000 2.081 77 R HA -0.127 4.214 4.340 0.002 0.000 0.235 77 R C 2.218 178.486 176.300 -0.054 0.000 1.131 77 R CA 1.198 57.263 56.100 -0.060 0.000 0.960 77 R CB -0.089 30.165 30.300 -0.078 0.000 0.856 77 R HN 0.110 nan 8.270 nan 0.000 0.436 78 E N 0.784 120.972 120.200 -0.020 0.000 2.152 78 E HA -0.157 4.194 4.350 0.002 0.000 0.192 78 E C 2.014 178.598 176.600 -0.026 0.000 0.983 78 E CA 0.597 57.016 56.400 0.032 0.000 0.818 78 E CB -0.218 29.608 29.700 0.210 0.000 0.758 78 E HN 0.197 nan 8.360 nan 0.000 0.467 79 L N 0.725 121.937 121.223 -0.017 0.000 2.012 79 L HA -0.183 4.159 4.340 0.002 0.000 0.210 79 L C 2.277 179.097 176.870 -0.082 0.000 1.073 79 L CA 1.317 56.141 54.840 -0.028 0.000 0.748 79 L CB -0.306 41.741 42.059 -0.019 0.000 0.891 79 L HN -0.096 nan 8.230 nan 0.000 0.431 80 V N -0.141 119.709 119.914 -0.107 0.000 2.358 80 V HA -0.252 3.869 4.120 0.002 0.000 0.246 80 V C 2.786 178.740 176.094 -0.233 0.000 1.047 80 V CA 1.517 63.743 62.300 -0.123 0.000 1.035 80 V CB -1.197 30.589 31.823 -0.062 0.000 0.658 80 V HN 0.618 nan 8.190 nan 0.000 0.452 81 A N -0.192 122.363 122.820 -0.442 0.000 1.892 81 A HA -0.207 4.115 4.320 0.002 0.000 0.218 81 A C 2.402 179.654 177.584 -0.554 0.000 1.188 81 A CA 2.391 53.801 52.037 -1.044 0.000 0.631 81 A CB -0.770 17.394 19.000 -1.394 0.000 0.822 81 A HN 0.340 nan 8.150 nan 0.000 0.447 82 V N -0.614 119.145 119.914 -0.259 0.000 2.358 82 V HA -0.193 3.928 4.120 0.002 0.000 0.246 82 V C 2.582 178.644 176.094 -0.054 0.000 1.047 82 V CA 1.762 63.999 62.300 -0.105 0.000 1.035 82 V CB -0.528 31.280 31.823 -0.025 0.000 0.658 82 V HN 0.383 nan 8.190 nan 0.000 0.452 83 V N -0.191 119.694 119.914 -0.049 0.000 2.255 83 V HA -0.243 3.878 4.120 0.002 0.000 0.247 83 V C 2.420 178.516 176.094 0.004 0.000 1.051 83 V CA 2.159 64.467 62.300 0.014 0.000 1.018 83 V CB -0.509 31.294 31.823 -0.033 0.000 0.641 83 V HN 0.397 nan 8.190 nan 0.000 0.445 84 V N -0.061 119.826 119.914 -0.046 0.000 2.255 84 V HA -0.251 3.870 4.120 0.002 0.000 0.247 84 V C 2.529 178.634 176.094 0.020 0.000 1.051 84 V CA 2.462 64.759 62.300 -0.004 0.000 1.018 84 V CB -0.812 31.034 31.823 0.039 0.000 0.641 84 V HN 0.561 nan 8.190 nan 0.000 0.445 85 S N 0.436 116.129 115.700 -0.011 0.000 2.402 85 S HA -0.077 4.394 4.470 0.002 0.000 0.229 85 S C 2.020 176.644 174.600 0.040 0.000 1.021 85 S CA 1.158 59.381 58.200 0.038 0.000 0.974 85 S CB -0.512 62.704 63.200 0.026 0.000 0.800 85 S HN 0.702 nan 8.310 nan 0.000 0.484 86 G N 1.412 110.230 108.800 0.029 0.000 2.404 86 G HA2 -0.125 3.836 3.960 0.002 0.000 0.215 86 G HA3 -0.125 3.836 3.960 0.002 0.000 0.215 86 G C 1.447 176.373 174.900 0.044 0.000 1.174 86 G CA 0.797 45.922 45.100 0.042 0.000 0.780 86 G HN 0.406 nan 8.290 nan 0.000 0.537 87 V N 1.759 121.701 119.914 0.046 0.000 2.287 87 V HA -0.183 3.939 4.120 0.002 0.000 0.248 87 V C 2.443 178.552 176.094 0.025 0.000 1.053 87 V CA 1.892 64.214 62.300 0.036 0.000 1.027 87 V CB -0.419 31.422 31.823 0.029 0.000 0.646 87 V HN 0.325 nan 8.190 nan 0.000 0.447 88 N N -0.067 118.651 118.700 0.031 0.000 2.494 88 N HA -0.017 4.724 4.740 0.002 0.000 0.182 88 N C 0.571 176.103 175.510 0.037 0.000 1.076 88 N CA 0.203 53.272 53.050 0.032 0.000 0.908 88 N CB -0.208 38.305 38.487 0.043 0.000 0.967 88 N HN 0.459 nan 8.380 nan 0.000 0.449 89 R N -0.603 119.922 120.500 0.042 0.000 3.267 89 R HA -0.168 4.174 4.340 0.002 0.000 0.254 89 R C -0.631 175.701 176.300 0.053 0.000 0.993 89 R CA 0.203 56.330 56.100 0.044 0.000 0.670 89 R CB -2.563 27.758 30.300 0.035 0.000 1.125 89 R HN 0.225 nan 8.270 nan 0.000 0.434 90 C N 1.083 120.424 119.300 0.069 0.000 2.265 90 C HA 0.316 4.777 4.460 0.002 0.000 0.332 90 C C 1.972 177.026 174.990 0.106 0.000 1.248 90 C CA -0.800 58.273 59.018 0.092 0.000 1.727 90 C CB 0.107 27.918 27.740 0.119 0.000 2.348 90 C HN 0.631 nan 8.230 nan 0.000 0.519 91 L N 6.072 127.361 121.223 0.110 0.000 1.994 91 L HA -0.003 4.339 4.340 0.002 0.000 0.208 91 L C 1.905 178.827 176.870 0.087 0.000 1.071 91 L CA 2.140 57.038 54.840 0.097 0.000 0.745 91 L CB -1.255 40.873 42.059 0.115 0.000 0.892 91 L HN 0.868 nan 8.230 nan 0.000 0.431 92 Y N -0.273 120.070 120.300 0.070 0.000 2.097 92 Y HA -0.342 4.209 4.550 0.001 0.000 0.282 92 Y C 2.659 178.584 175.900 0.041 0.000 1.152 92 Y CA 2.200 60.338 58.100 0.065 0.000 1.136 92 Y CB -0.734 37.817 38.460 0.151 0.000 0.975 92 Y HN 0.350 nan 8.280 nan 0.000 0.498 93 C N -0.422 119.105 119.300 0.378 0.000 2.457 93 C HA 0.013 4.474 4.460 0.002 0.000 0.278 93 C C 3.008 178.123 174.990 0.208 0.000 1.309 93 C CA 0.754 60.023 59.018 0.419 0.000 1.735 93 C CB -1.685 26.326 27.740 0.452 0.000 1.992 93 C HN 0.703 nan 8.230 nan 0.000 0.493 94 A N 0.667 123.541 122.820 0.091 0.000 1.877 94 A HA -0.103 4.218 4.320 0.002 0.000 0.216 94 A C 2.282 179.823 177.584 -0.072 0.000 1.186 94 A CA 2.225 54.273 52.037 0.018 0.000 0.620 94 A CB -0.742 18.269 19.000 0.019 0.000 0.822 94 A HN 0.362 nan 8.150 nan 0.000 0.443 95 V N 0.789 120.591 119.914 -0.186 0.000 2.307 95 V HA -0.213 3.908 4.120 0.002 0.000 0.245 95 V C 3.001 178.841 176.094 -0.424 0.000 1.045 95 V CA 2.387 64.460 62.300 -0.378 0.000 1.024 95 V CB -0.827 30.605 31.823 -0.650 0.000 0.651 95 V HN 0.805 nan 8.190 nan 0.000 0.449 96 S N -0.884 114.471 115.700 -0.574 0.000 2.377 96 S HA -0.171 4.301 4.470 0.002 0.000 0.223 96 S C 1.912 176.176 174.600 -0.560 0.000 1.030 96 S CA 1.012 58.628 58.200 -0.972 0.000 0.970 96 S CB -0.630 61.775 63.200 -1.324 0.000 0.830 96 S HN 0.681 nan 8.310 nan 0.000 0.473 97 H N 1.303 120.287 119.070 -0.143 0.000 2.495 97 H HA 0.128 4.686 4.556 0.002 0.000 0.287 97 H C 2.478 177.784 175.328 -0.036 0.000 1.033 97 H CA 0.959 56.989 56.048 -0.031 0.000 1.307 97 H CB -0.693 29.039 29.762 -0.049 0.000 1.401 97 H HN 0.588 nan 8.280 nan 0.000 0.555 98 G N 1.065 109.863 108.800 -0.004 0.000 2.446 98 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 98 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 98 G C 2.023 176.921 174.900 -0.002 0.000 1.168 98 G CA 1.235 46.331 45.100 -0.006 0.000 0.771 98 G HN 0.468 nan 8.290 nan 0.000 0.551 99 A N 1.239 124.042 122.820 -0.028 0.000 1.892 99 A HA 0.121 4.442 4.320 0.002 0.000 0.218 99 A C 2.841 180.427 177.584 0.002 0.000 1.188 99 A CA 2.701 54.750 52.037 0.021 0.000 0.631 99 A CB -0.919 18.165 19.000 0.140 0.000 0.822 99 A HN 0.906 nan 8.150 nan 0.000 0.447 100 A N -0.940 121.888 122.820 0.014 0.000 1.898 100 A HA 0.012 4.333 4.320 0.002 0.000 0.216 100 A C 2.146 179.788 177.584 0.096 0.000 1.181 100 A CA 1.701 53.761 52.037 0.039 0.000 0.620 100 A CB -0.578 18.552 19.000 0.218 0.000 0.819 100 A HN 0.673 nan 8.150 nan 0.000 0.442 101 L N -0.179 121.132 121.223 0.147 0.000 2.093 101 L HA -0.077 4.264 4.340 0.002 0.000 0.208 101 L C 2.442 179.370 176.870 0.096 0.000 1.085 101 L CA 1.664 56.606 54.840 0.170 0.000 0.755 101 L CB -0.509 41.620 42.059 0.116 0.000 0.904 101 L HN 0.319 nan 8.230 nan 0.000 0.435 102 R N -0.586 119.937 120.500 0.039 0.000 2.091 102 R HA -0.225 4.117 4.340 0.002 0.000 0.238 102 R C 2.200 178.486 176.300 -0.024 0.000 1.136 102 R CA 1.669 57.778 56.100 0.015 0.000 0.959 102 R CB -0.341 29.963 30.300 0.007 0.000 0.856 102 R HN 0.384 nan 8.270 nan 0.000 0.437 103 E N 0.174 120.307 120.200 -0.113 0.000 2.031 103 E HA -0.152 4.199 4.350 0.002 0.000 0.193 103 E C 1.541 178.009 176.600 -0.220 0.000 0.994 103 E CA 1.436 57.692 56.400 -0.241 0.000 0.800 103 E CB -0.109 29.316 29.700 -0.459 0.000 0.752 103 E HN 0.171 nan 8.360 nan 0.000 0.447 104 F N -0.120 119.856 119.950 0.043 0.000 2.325 104 F HA 0.053 4.581 4.527 0.002 0.000 0.299 104 F C 1.887 177.705 175.800 0.029 0.000 1.090 104 F CA 0.634 58.655 58.000 0.036 0.000 1.392 104 F CB -0.173 38.849 39.000 0.037 0.000 1.053 104 F HN 0.044 nan 8.300 nan 0.000 0.521 105 L N -0.898 120.430 121.223 0.176 0.000 2.341 105 L HA 0.183 4.525 4.340 0.002 0.000 0.214 105 L C 1.794 178.708 176.870 0.075 0.000 1.115 105 L CA 0.658 55.566 54.840 0.113 0.000 0.820 105 L CB -0.943 41.170 42.059 0.090 0.000 0.944 105 L HN 0.305 nan 8.230 nan 0.000 0.452 106 G N 1.033 109.865 108.800 0.053 0.000 2.283 106 G HA2 -0.307 3.654 3.960 0.002 0.000 0.280 106 G HA3 -0.307 3.654 3.960 0.002 0.000 0.280 106 G C -0.086 174.832 174.900 0.030 0.000 1.029 106 G CA 0.764 45.882 45.100 0.030 0.000 0.840 106 G HN 0.436 nan 8.290 nan 0.000 0.505 107 D N -0.985 119.435 120.400 0.034 0.000 2.328 107 D HA 0.386 5.027 4.640 0.002 0.000 0.243 107 D C -1.176 175.145 176.300 0.034 0.000 1.324 107 D CA -1.636 52.384 54.000 0.035 0.000 0.966 107 D CB 1.212 42.037 40.800 0.041 0.000 1.324 107 D HN 0.056 nan 8.370 nan 0.000 0.549 108 P HA -0.151 nan 4.420 nan 0.000 0.217 108 P C 1.398 178.718 177.300 0.033 0.000 1.150 108 P CA 1.172 64.288 63.100 0.028 0.000 0.832 108 P CB 0.228 31.942 31.700 0.023 0.000 0.787 109 Q N 0.475 120.294 119.800 0.032 0.000 2.123 109 Q HA -0.163 4.178 4.340 0.002 0.000 0.199 109 Q C 2.211 178.236 176.000 0.042 0.000 0.966 109 Q CA 1.340 57.164 55.803 0.034 0.000 0.845 109 Q CB -0.667 28.089 28.738 0.029 0.000 0.907 109 Q HN 0.080 nan 8.270 nan 0.000 0.439 110 K N 0.733 121.160 120.400 0.045 0.000 2.032 110 K HA -0.171 4.151 4.320 0.002 0.000 0.209 110 K C 2.113 178.749 176.600 0.060 0.000 1.048 110 K CA 1.537 57.856 56.287 0.054 0.000 0.927 110 K CB -0.386 32.147 32.500 0.055 0.000 0.712 110 K HN 0.336 nan 8.250 nan 0.000 0.441 111 A N 1.220 124.073 122.820 0.055 0.000 1.902 111 A HA -0.185 4.137 4.320 0.002 0.000 0.217 111 A C 1.719 179.334 177.584 0.051 0.000 1.181 111 A CA 1.999 54.069 52.037 0.055 0.000 0.623 111 A CB -0.619 18.411 19.000 0.049 0.000 0.818 111 A HN 0.396 nan 8.150 nan 0.000 0.443 112 D N 0.042 120.470 120.400 0.046 0.000 2.144 112 D HA -0.046 4.595 4.640 0.002 0.000 0.199 112 D C 2.216 178.546 176.300 0.051 0.000 0.984 112 D CA 1.482 55.508 54.000 0.044 0.000 0.834 112 D CB -0.372 40.452 40.800 0.039 0.000 0.955 112 D HN 0.422 nan 8.370 nan 0.000 0.465 113 A N 0.466 123.319 122.820 0.056 0.000 1.898 113 A HA -0.115 4.206 4.320 0.002 0.000 0.216 113 A C 2.497 180.128 177.584 0.079 0.000 1.181 113 A CA 1.060 53.137 52.037 0.065 0.000 0.620 113 A CB -0.688 18.353 19.000 0.069 0.000 0.819 113 A HN 0.142 nan 8.150 nan 0.000 0.442 114 V N 0.030 119.997 119.914 0.089 0.000 2.469 114 V HA -0.266 3.856 4.120 0.002 0.000 0.251 114 V C 2.996 179.151 176.094 0.102 0.000 1.064 114 V CA 1.813 64.184 62.300 0.118 0.000 1.066 114 V CB -1.224 30.666 31.823 0.110 0.000 0.667 114 V HN 0.609 nan 8.190 nan 0.000 0.461 115 A N -0.420 122.443 122.820 0.071 0.000 1.972 115 A HA -0.122 4.199 4.320 0.002 0.000 0.219 115 A C 2.314 179.932 177.584 0.057 0.000 1.169 115 A CA 2.114 54.185 52.037 0.057 0.000 0.635 115 A CB -0.388 18.637 19.000 0.042 0.000 0.810 115 A HN 0.384 nan 8.150 nan 0.000 0.446 116 V N -0.646 119.302 119.914 0.057 0.000 2.341 116 V HA 0.083 4.204 4.120 0.002 0.000 0.240 116 V C 0.635 176.748 176.094 0.033 0.000 1.035 116 V CA 1.347 63.676 62.300 0.048 0.000 1.033 116 V CB -0.420 31.433 31.823 0.050 0.000 0.678 116 V HN 0.651 nan 8.190 nan 0.000 0.464 117 N N -0.229 118.480 118.700 0.015 0.000 2.752 117 N HA 0.047 4.788 4.740 0.002 0.000 0.268 117 N C 0.243 175.637 175.510 -0.193 0.000 1.190 117 N CA -0.451 52.517 53.050 -0.137 0.000 0.897 117 N CB 0.817 39.209 38.487 -0.159 0.000 1.515 117 N HN 0.412 nan 8.380 nan 0.000 0.567 118 W N 3.796 125.054 121.300 -0.070 0.000 2.364 118 W HA -0.083 4.578 4.660 0.002 0.000 0.281 118 W C 0.745 177.202 176.519 -0.103 0.000 1.219 118 W CA 0.290 57.601 57.345 -0.058 0.000 1.220 118 W CB -0.493 28.942 29.460 -0.041 0.000 1.127 118 W HN 0.389 nan 8.180 nan 0.000 0.556 119 R N 0.196 120.056 120.500 -1.067 0.000 2.152 119 R HA -0.124 4.217 4.340 0.002 0.000 0.232 119 R C 1.221 177.203 176.300 -0.530 0.000 1.117 119 R CA 1.739 57.214 56.100 -1.042 0.000 0.981 119 R CB -0.553 28.926 30.300 -1.369 0.000 0.870 119 R HN 0.478 nan 8.270 nan 0.000 0.451 120 H N -1.655 117.313 119.070 -0.170 0.000 2.594 120 H HA 0.296 4.853 4.556 0.002 0.000 0.279 120 H C 0.875 176.193 175.328 -0.015 0.000 1.042 120 H CA -0.005 55.996 56.048 -0.079 0.000 1.177 120 H CB 0.951 30.660 29.762 -0.087 0.000 1.524 120 H HN 0.150 nan 8.280 nan 0.000 0.537 121 A N 0.761 123.637 122.820 0.094 0.000 2.345 121 A HA 0.046 4.367 4.320 0.002 0.000 0.225 121 A C 0.301 177.941 177.584 0.094 0.000 1.243 121 A CA 0.177 52.275 52.037 0.100 0.000 0.875 121 A CB -0.058 19.011 19.000 0.116 0.000 0.929 121 A HN 0.424 nan 8.150 nan 0.000 0.502 122 D N -0.496 119.959 120.400 0.092 0.000 2.803 122 D HA -0.148 4.494 4.640 0.002 0.000 0.233 122 D C -0.353 175.997 176.300 0.083 0.000 1.182 122 D CA 0.625 54.673 54.000 0.080 0.000 0.726 122 D CB -1.615 39.222 40.800 0.063 0.000 0.987 122 D HN 0.466 nan 8.370 nan 0.000 0.412 123 L N 0.130 121.416 121.223 0.105 0.000 2.431 123 L HA 0.494 4.836 4.340 0.002 0.000 0.260 123 L C 1.682 178.597 176.870 0.075 0.000 1.098 123 L CA -0.477 54.421 54.840 0.096 0.000 0.800 123 L CB 0.928 43.063 42.059 0.127 0.000 1.210 123 L HN 0.305 nan 8.230 nan 0.000 0.465 124 T N -3.182 111.405 114.554 0.055 0.000 2.802 124 T HA 0.048 4.399 4.350 0.002 0.000 0.305 124 T C 0.889 175.613 174.700 0.040 0.000 1.053 124 T CA -0.451 61.673 62.100 0.041 0.000 1.058 124 T CB 0.798 69.682 68.868 0.027 0.000 0.988 124 T HN 0.645 nan 8.240 nan 0.000 0.539 125 E N 0.153 120.372 120.200 0.032 0.000 2.085 125 E HA -0.211 4.141 4.350 0.002 0.000 0.194 125 E C 2.343 178.948 176.600 0.007 0.000 0.994 125 E CA 1.267 57.683 56.400 0.027 0.000 0.801 125 E CB -0.097 29.615 29.700 0.020 0.000 0.743 125 E HN 0.695 nan 8.360 nan 0.000 0.453 126 R N 1.251 121.750 120.500 -0.002 0.000 2.081 126 R HA -0.160 4.181 4.340 0.002 0.000 0.235 126 R C 1.905 178.185 176.300 -0.034 0.000 1.131 126 R CA 1.670 57.758 56.100 -0.020 0.000 0.960 126 R CB 0.031 30.321 30.300 -0.017 0.000 0.856 126 R HN 0.118 nan 8.270 nan 0.000 0.436 127 E N 0.019 120.208 120.200 -0.018 0.000 2.106 127 E HA -0.213 4.139 4.350 0.002 0.000 0.192 127 E C 2.172 178.730 176.600 -0.070 0.000 0.984 127 E CA 1.384 57.766 56.400 -0.030 0.000 0.806 127 E CB 0.021 29.727 29.700 0.009 0.000 0.750 127 E HN 0.502 nan 8.360 nan 0.000 0.458 128 Q N 0.179 119.965 119.800 -0.024 0.000 2.124 128 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 128 Q C 2.197 178.074 176.000 -0.206 0.000 0.977 128 Q CA 1.299 57.074 55.803 -0.048 0.000 0.850 128 Q CB -0.128 28.679 28.738 0.116 0.000 0.901 128 Q HN 0.233 nan 8.270 nan 0.000 0.429 129 A N 0.791 123.541 122.820 -0.116 0.000 1.898 129 A HA -0.143 4.178 4.320 0.002 0.000 0.216 129 A C 2.056 179.552 177.584 -0.148 0.000 1.181 129 A CA 0.993 52.961 52.037 -0.114 0.000 0.620 129 A CB -0.624 18.333 19.000 -0.073 0.000 0.819 129 A HN 0.272 nan 8.150 nan 0.000 0.442 130 L N -0.754 120.380 121.223 -0.148 0.000 2.017 130 L HA -0.215 4.126 4.340 0.002 0.000 0.208 130 L C 3.126 179.865 176.870 -0.220 0.000 1.073 130 L CA 1.239 56.001 54.840 -0.129 0.000 0.745 130 L CB -0.572 41.425 42.059 -0.103 0.000 0.894 130 L HN 0.441 nan 8.230 nan 0.000 0.432 131 A N -0.166 122.405 122.820 -0.415 0.000 1.898 131 A HA -0.138 4.184 4.320 0.002 0.000 0.216 131 A C 2.517 179.460 177.584 -1.069 0.000 1.181 131 A CA 1.660 53.243 52.037 -0.756 0.000 0.620 131 A CB -0.724 17.724 19.000 -0.919 0.000 0.819 131 A HN 0.404 nan 8.150 nan 0.000 0.442 132 A N -1.574 120.576 122.820 -1.117 0.000 1.902 132 A HA -0.128 4.194 4.320 0.002 0.000 0.217 132 A C 2.170 179.633 177.584 -0.202 0.000 1.181 132 A CA 1.709 53.342 52.037 -0.675 0.000 0.623 132 A CB -0.832 17.957 19.000 -0.351 0.000 0.818 132 A HN 0.677 nan 8.150 nan 0.000 0.443 133 Y N 0.531 120.684 120.300 -0.244 0.000 2.200 133 Y HA -0.052 4.500 4.550 0.003 0.000 0.290 133 Y C 2.689 178.524 175.900 -0.109 0.000 1.137 133 Y CA 1.023 59.047 58.100 -0.127 0.000 1.163 133 Y CB -0.512 37.883 38.460 -0.109 0.000 0.988 133 Y HN 0.318 nan 8.280 nan 0.000 0.518 134 A N 0.061 122.818 122.820 -0.106 0.000 1.908 134 A HA -0.284 4.038 4.320 0.002 0.000 0.218 134 A C 2.211 179.704 177.584 -0.152 0.000 1.181 134 A CA 2.067 54.027 52.037 -0.129 0.000 0.627 134 A CB -0.925 18.012 19.000 -0.106 0.000 0.818 134 A HN 0.643 nan 8.150 nan 0.000 0.445 135 E N -0.313 119.804 120.200 -0.138 0.000 2.072 135 E HA -0.214 4.137 4.350 0.002 0.000 0.191 135 E C 2.087 178.636 176.600 -0.084 0.000 0.985 135 E CA 1.448 57.823 56.400 -0.040 0.000 0.801 135 E CB -0.150 29.636 29.700 0.142 0.000 0.750 135 E HN 0.608 nan 8.360 nan 0.000 0.452 136 K N 0.082 120.422 120.400 -0.099 0.000 2.057 136 K HA -0.160 4.161 4.320 0.002 0.000 0.207 136 K C 2.199 178.696 176.600 -0.171 0.000 1.049 136 K CA 1.124 57.367 56.287 -0.074 0.000 0.931 136 K CB -0.125 32.348 32.500 -0.044 0.000 0.714 136 K HN 0.179 nan 8.250 nan 0.000 0.440 137 L N 1.033 122.063 121.223 -0.322 0.000 2.141 137 L HA -0.089 4.252 4.340 0.002 0.000 0.209 137 L C 1.874 178.646 176.870 -0.164 0.000 1.094 137 L CA 1.811 56.473 54.840 -0.297 0.000 0.763 137 L CB -0.549 41.242 42.059 -0.446 0.000 0.908 137 L HN 0.149 nan 8.230 nan 0.000 0.437 138 T N -0.739 113.725 114.554 -0.150 0.000 2.812 138 T HA -0.094 4.257 4.350 0.002 0.000 0.264 138 T C 2.011 176.626 174.700 -0.141 0.000 1.042 138 T CA 1.439 63.478 62.100 -0.102 0.000 1.140 138 T CB -0.036 68.792 68.868 -0.067 0.000 0.870 138 T HN 0.329 nan 8.240 nan 0.000 0.445 139 R N -0.097 120.251 120.500 -0.254 0.000 2.112 139 R HA 0.107 4.449 4.340 0.002 0.000 0.216 139 R C 0.478 176.477 176.300 -0.502 0.000 1.080 139 R CA 0.808 56.637 56.100 -0.452 0.000 0.996 139 R CB 0.100 29.940 30.300 -0.767 0.000 0.902 139 R HN 0.498 nan 8.270 nan 0.000 0.449 140 H N -0.155 118.898 119.070 -0.029 0.000 2.471 140 H HA 0.165 4.722 4.556 0.002 0.000 0.234 140 H C -1.881 173.424 175.328 -0.038 0.000 1.388 140 H CA -1.637 54.396 56.048 -0.025 0.000 1.198 140 H CB 0.956 30.706 29.762 -0.020 0.000 1.714 140 H HN 0.071 nan 8.280 nan 0.000 0.536 141 P HA -0.202 nan 4.420 nan 0.000 0.218 141 P C 1.500 178.815 177.300 0.025 0.000 1.148 141 P CA 1.281 64.384 63.100 0.005 0.000 0.822 141 P CB 0.372 32.070 31.700 -0.004 0.000 0.784 142 A N 0.162 123.007 122.820 0.042 0.000 2.119 142 A HA -0.123 4.198 4.320 0.002 0.000 0.217 142 A C 1.849 179.453 177.584 0.032 0.000 1.153 142 A CA 1.149 53.206 52.037 0.034 0.000 0.692 142 A CB -0.813 18.208 19.000 0.034 0.000 0.799 142 A HN 0.263 nan 8.150 nan 0.000 0.458 143 E N -0.197 120.030 120.200 0.045 0.000 2.498 143 E HA 0.144 4.495 4.350 0.002 0.000 0.203 143 E C 0.219 176.836 176.600 0.029 0.000 1.013 143 E CA 0.031 56.447 56.400 0.027 0.000 0.927 143 E CB 0.506 30.208 29.700 0.004 0.000 1.012 143 E HN 0.518 nan 8.360 nan 0.000 0.482 144 V N 0.577 120.510 119.914 0.031 0.000 2.811 144 V HA 0.353 4.474 4.120 0.002 0.000 0.302 144 V C 0.267 176.392 176.094 0.052 0.000 1.063 144 V CA -0.204 62.120 62.300 0.040 0.000 1.088 144 V CB 0.998 32.829 31.823 0.013 0.000 0.982 144 V HN 0.150 nan 8.190 nan 0.000 0.485 145 T N 0.454 115.050 114.554 0.069 0.000 2.804 145 T HA 0.752 5.104 4.350 0.002 0.000 0.290 145 T C 1.011 175.749 174.700 0.063 0.000 1.099 145 T CA -0.244 61.888 62.100 0.053 0.000 1.011 145 T CB 1.444 70.333 68.868 0.035 0.000 1.291 145 T HN 1.331 nan 8.240 nan 0.000 0.523 146 A N 0.351 123.193 122.820 0.036 0.000 1.978 146 A HA 0.212 4.533 4.320 0.002 0.000 0.220 146 A C 2.554 180.148 177.584 0.017 0.000 1.170 146 A CA 2.198 54.248 52.037 0.021 0.000 0.636 146 A CB -1.606 17.398 19.000 0.005 0.000 0.810 146 A HN 1.409 nan 8.150 nan 0.000 0.448 147 A N -0.066 122.768 122.820 0.024 0.000 2.024 147 A HA -0.204 4.118 4.320 0.002 0.000 0.220 147 A C 1.643 179.245 177.584 0.030 0.000 1.164 147 A CA 1.757 53.806 52.037 0.020 0.000 0.643 147 A CB -0.498 18.515 19.000 0.022 0.000 0.806 147 A HN 0.502 nan 8.150 nan 0.000 0.451 148 D N -0.180 120.261 120.400 0.069 0.000 2.348 148 D HA -0.031 4.610 4.640 0.002 0.000 0.216 148 D C 1.690 177.995 176.300 0.007 0.000 0.970 148 D CA 0.614 54.686 54.000 0.121 0.000 0.889 148 D CB -0.082 40.889 40.800 0.286 0.000 0.912 148 D HN 0.504 nan 8.370 nan 0.000 0.524 149 L N 0.495 121.686 121.223 -0.053 0.000 2.313 149 L HA -0.046 4.296 4.340 0.002 0.000 0.214 149 L C 2.163 178.956 176.870 -0.128 0.000 1.119 149 L CA 0.595 55.339 54.840 -0.161 0.000 0.809 149 L CB -0.213 41.774 42.059 -0.120 0.000 0.933 149 L HN -0.076 nan 8.230 nan 0.000 0.449 150 E N 0.528 120.687 120.200 -0.069 0.000 2.051 150 E HA -0.200 4.151 4.350 0.002 0.000 0.192 150 E C -0.624 175.941 176.600 -0.058 0.000 0.991 150 E CA 1.250 57.618 56.400 -0.054 0.000 0.799 150 E CB -0.871 28.812 29.700 -0.028 0.000 0.748 150 E HN 0.425 nan 8.360 nan 0.000 0.449 151 P HA -0.160 nan 4.420 nan 0.000 0.218 151 P C 1.170 178.420 177.300 -0.084 0.000 1.148 151 P CA 1.118 64.188 63.100 -0.050 0.000 0.822 151 P CB 0.002 31.686 31.700 -0.027 0.000 0.784 152 L N -1.048 120.091 121.223 -0.141 0.000 2.056 152 L HA -0.114 4.228 4.340 0.002 0.000 0.207 152 L C 2.685 179.485 176.870 -0.117 0.000 1.078 152 L CA 1.458 56.197 54.840 -0.167 0.000 0.749 152 L CB -0.708 41.183 42.059 -0.280 0.000 0.901 152 L HN -0.096 nan 8.230 nan 0.000 0.433 153 R N 0.277 120.714 120.500 -0.105 0.000 2.096 153 R HA -0.117 4.224 4.340 0.002 0.000 0.235 153 R C 2.365 178.632 176.300 -0.056 0.000 1.127 153 R CA 1.321 57.375 56.100 -0.077 0.000 0.968 153 R CB -0.503 29.756 30.300 -0.070 0.000 0.861 153 R HN 0.344 nan 8.270 nan 0.000 0.440 154 A N 1.126 123.916 122.820 -0.050 0.000 2.070 154 A HA -0.087 4.234 4.320 0.002 0.000 0.220 154 A C 2.037 179.603 177.584 -0.030 0.000 1.159 154 A CA 1.414 53.431 52.037 -0.034 0.000 0.656 154 A CB -0.233 18.752 19.000 -0.026 0.000 0.800 154 A HN 0.254 nan 8.150 nan 0.000 0.453 155 V N -4.173 115.717 119.914 -0.039 0.000 3.514 155 V HA 0.565 4.687 4.120 0.002 0.000 0.301 155 V C 1.138 177.213 176.094 -0.032 0.000 1.346 155 V CA 0.470 62.751 62.300 -0.032 0.000 1.156 155 V CB -0.857 30.944 31.823 -0.037 0.000 1.029 155 V HN 1.363 nan 8.190 nan 0.000 0.428 156 G N 0.496 109.275 108.800 -0.035 0.000 2.141 156 G HA2 -0.197 3.764 3.960 0.002 0.000 0.242 156 G HA3 -0.197 3.764 3.960 0.002 0.000 0.242 156 G C -0.130 174.750 174.900 -0.034 0.000 0.982 156 G CA 0.155 45.237 45.100 -0.030 0.000 0.662 156 G HN 0.524 nan 8.290 nan 0.000 0.527 157 L N 1.821 123.012 121.223 -0.053 0.000 2.319 157 L HA 0.385 4.726 4.340 0.002 0.000 0.280 157 L C 0.882 177.713 176.870 -0.065 0.000 1.099 157 L CA -0.299 54.506 54.840 -0.058 0.000 0.828 157 L CB 0.539 42.545 42.059 -0.088 0.000 1.150 157 L HN 0.478 nan 8.230 nan 0.000 0.442 158 D N 1.251 121.620 120.400 -0.052 0.000 2.478 158 D HA 0.038 4.680 4.640 0.002 0.000 0.269 158 D C 0.539 176.762 176.300 -0.129 0.000 1.232 158 D CA -0.533 53.423 54.000 -0.073 0.000 1.059 158 D CB 0.750 41.528 40.800 -0.036 0.000 1.104 158 D HN 0.331 nan 8.370 nan 0.000 0.566 159 D N -1.231 119.053 120.400 -0.193 0.000 2.123 159 D HA -0.177 4.464 4.640 0.002 0.000 0.196 159 D C 1.838 177.922 176.300 -0.361 0.000 0.992 159 D CA 1.257 55.087 54.000 -0.283 0.000 0.833 159 D CB -0.283 40.312 40.800 -0.342 0.000 0.954 159 D HN 0.456 nan 8.370 nan 0.000 0.455 160 H N 0.849 119.722 119.070 -0.328 0.000 2.357 160 H HA -0.021 4.536 4.556 0.002 0.000 0.301 160 H C 2.184 177.253 175.328 -0.433 0.000 1.082 160 H CA 0.951 56.626 56.048 -0.621 0.000 1.342 160 H CB -0.014 28.959 29.762 -1.315 0.000 1.389 160 H HN 0.348 nan 8.280 nan 0.000 0.511 161 Q N 0.360 120.092 119.800 -0.112 0.000 2.084 161 Q HA -0.029 4.312 4.340 0.002 0.000 0.202 161 Q C 1.219 177.188 176.000 -0.052 0.000 0.978 161 Q CA 0.502 56.296 55.803 -0.015 0.000 0.844 161 Q CB 0.183 28.923 28.738 0.002 0.000 0.898 161 Q HN 0.353 nan 8.270 nan 0.000 0.426 165 L N 2.403 123.640 121.223 0.023 0.000 1.997 165 L HA -0.158 4.184 4.340 0.002 0.000 0.216 165 L C 2.464 179.381 176.870 0.078 0.000 1.074 165 L CA 2.722 57.584 54.840 0.035 0.000 0.763 165 L CB -0.790 41.271 42.059 0.004 0.000 0.890 165 L HN 0.397 nan 8.230 nan 0.000 0.434 166 V N -2.889 117.077 119.914 0.087 0.000 2.427 166 V HA -0.261 3.860 4.120 0.002 0.000 0.248 166 V C 2.260 178.404 176.094 0.083 0.000 1.051 166 V CA 1.774 64.147 62.300 0.120 0.000 1.048 166 V CB -1.073 30.824 31.823 0.124 0.000 0.666 166 V HN 0.659 nan 8.190 nan 0.000 0.456 167 Q N 0.287 120.127 119.800 0.066 0.000 2.084 167 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 167 Q C 2.473 178.475 176.000 0.003 0.000 0.978 167 Q CA 2.084 57.922 55.803 0.058 0.000 0.844 167 Q CB -0.368 28.416 28.738 0.077 0.000 0.898 167 Q HN 0.646 nan 8.270 nan 0.000 0.426 168 V N 1.111 121.028 119.914 0.006 0.000 2.287 168 V HA -0.281 3.840 4.120 0.002 0.000 0.248 168 V C 2.137 178.315 176.094 0.140 0.000 1.053 168 V CA 1.712 64.033 62.300 0.035 0.000 1.027 168 V CB -0.502 31.356 31.823 0.058 0.000 0.646 168 V HN 0.338 nan 8.190 nan 0.000 0.447 169 I N 0.266 120.906 120.570 0.117 0.000 2.179 169 I HA -0.076 4.095 4.170 0.002 0.000 0.242 169 I C 1.818 177.995 176.117 0.100 0.000 1.088 169 I CA 1.119 62.490 61.300 0.118 0.000 1.357 169 I CB -0.945 37.093 38.000 0.062 0.000 1.051 169 I HN 0.414 nan 8.210 nan 0.000 0.409 173 N N 1.281 120.063 118.700 0.138 0.000 2.309 173 N HA -0.068 4.674 4.740 0.002 0.000 0.182 173 N C 1.828 177.372 175.510 0.057 0.000 1.018 173 N CA 1.308 54.408 53.050 0.084 0.000 0.876 173 N CB 0.180 38.700 38.487 0.055 0.000 0.972 173 N HN 0.327 nan 8.380 nan 0.000 0.434 174 L N 0.246 121.500 121.223 0.052 0.000 2.034 174 L HA -0.110 4.231 4.340 0.002 0.000 0.203 174 L C 2.354 179.236 176.870 0.019 0.000 1.074 174 L CA 1.468 56.334 54.840 0.044 0.000 0.748 174 L CB -0.816 41.295 42.059 0.087 0.000 0.905 174 L HN 0.303 nan 8.230 nan 0.000 0.439 175 T N -3.041 111.534 114.554 0.034 0.000 2.821 175 T HA -0.178 4.173 4.350 0.002 0.000 0.267 175 T C 1.547 176.277 174.700 0.050 0.000 1.046 175 T CA 1.768 63.882 62.100 0.022 0.000 1.139 175 T CB -1.026 67.893 68.868 0.085 0.000 0.871 175 T HN 0.494 nan 8.240 nan 0.000 0.454 176 N N 1.019 119.790 118.700 0.119 0.000 2.104 176 N HA -0.094 4.647 4.740 0.002 0.000 0.190 176 N C 2.349 177.867 175.510 0.013 0.000 1.024 176 N CA 1.194 54.306 53.050 0.103 0.000 0.853 176 N CB -0.154 38.405 38.487 0.120 0.000 1.008 176 N HN 0.446 nan 8.380 nan 0.000 0.424 177 R N 0.491 120.985 120.500 -0.010 0.000 2.066 177 R HA -0.020 4.321 4.340 0.002 0.000 0.232 177 R C 2.276 178.502 176.300 -0.123 0.000 1.131 177 R CA 0.826 56.895 56.100 -0.051 0.000 0.955 177 R CB -0.361 29.921 30.300 -0.031 0.000 0.851 177 R HN 0.067 nan 8.270 nan 0.000 0.432 178 V N 0.509 120.327 119.914 -0.159 0.000 2.295 178 V HA -0.238 3.883 4.120 0.002 0.000 0.246 178 V C 2.130 177.906 176.094 -0.530 0.000 1.049 178 V CA 2.026 64.154 62.300 -0.286 0.000 1.024 178 V CB -0.339 31.323 31.823 -0.269 0.000 0.648 178 V HN 0.294 nan 8.190 nan 0.000 0.447 179 S N -0.125 115.312 115.700 -0.438 0.000 2.368 179 S HA -0.155 4.317 4.470 0.002 0.000 0.224 179 S C 2.215 176.595 174.600 -0.367 0.000 1.029 179 S CA 1.620 59.489 58.200 -0.552 0.000 0.988 179 S CB -0.229 62.930 63.200 -0.069 0.000 0.838 179 S HN 0.586 nan 8.310 nan 0.000 0.462 180 S N 1.704 117.297 115.700 -0.179 0.000 2.371 180 S HA 0.070 4.541 4.470 0.002 0.000 0.224 180 S C 2.310 176.827 174.600 -0.140 0.000 1.029 180 S CA 0.816 58.958 58.200 -0.097 0.000 0.978 180 S CB -0.484 62.695 63.200 -0.035 0.000 0.833 180 S HN 0.584 nan 8.310 nan 0.000 0.466 181 A N 1.205 123.917 122.820 -0.180 0.000 1.940 181 A HA 0.002 4.323 4.320 0.002 0.000 0.219 181 A C 1.752 179.227 177.584 -0.183 0.000 1.176 181 A CA 1.211 53.155 52.037 -0.155 0.000 0.631 181 A CB -0.497 18.415 19.000 -0.147 0.000 0.814 181 A HN 0.487 nan 8.150 nan 0.000 0.446 182 L N -1.239 119.780 121.223 -0.339 0.000 2.769 182 L HA 0.281 4.623 4.340 0.002 0.000 0.240 182 L C 1.292 178.069 176.870 -0.156 0.000 1.163 182 L CA 0.231 54.888 54.840 -0.305 0.000 0.962 182 L CB -0.149 41.607 42.059 -0.505 0.000 1.258 182 L HN 0.523 nan 8.230 nan 0.000 0.513 183 G N 0.519 109.247 108.800 -0.119 0.000 2.323 183 G HA2 -0.297 3.664 3.960 0.002 0.000 0.292 183 G HA3 -0.297 3.664 3.960 0.002 0.000 0.292 183 G C -0.020 175.015 174.900 0.225 0.000 1.040 183 G CA -0.256 44.872 45.100 0.047 0.000 0.942 183 G HN 0.104 nan 8.290 nan 0.000 0.506 184 F N -0.742 119.234 119.950 0.043 0.000 2.538 184 F HA 0.402 4.931 4.527 0.003 0.000 0.371 184 F C 0.919 176.877 175.800 0.264 0.000 1.087 184 F CA -1.245 56.800 58.000 0.074 0.000 1.250 184 F CB 1.282 40.206 39.000 -0.128 0.000 1.110 184 F HN -0.007 nan 8.300 nan 0.000 0.570 185 V N 6.181 126.364 119.914 0.448 0.000 2.370 185 V HA 0.306 4.427 4.120 0.002 0.000 0.283 185 V C -2.018 174.249 176.094 0.289 0.000 1.023 185 V CA -1.896 60.593 62.300 0.315 0.000 0.857 185 V CB 1.502 33.434 31.823 0.181 0.000 0.985 185 V HN 0.518 nan 8.190 nan 0.000 0.443 186 P HA 0.186 nan 4.420 nan 0.000 0.275 186 P C -0.581 176.740 177.300 0.036 0.000 1.228 186 P CA -0.489 62.413 63.100 -0.329 0.000 0.786 186 P CB 0.667 32.005 31.700 -0.603 0.000 0.927 187 N N 3.450 122.207 118.700 0.094 0.000 2.454 187 N HA 0.012 4.753 4.740 0.002 0.000 0.254 187 N C -1.225 174.261 175.510 -0.040 0.000 1.228 187 N CA -0.824 52.187 53.050 -0.065 0.000 0.900 187 N CB -0.565 37.681 38.487 -0.402 0.000 1.089 187 N HN 0.367 nan 8.380 nan 0.000 0.449 188 P HA -0.161 nan 4.420 nan 0.000 0.219 188 P C 0.415 177.684 177.300 -0.052 0.000 1.146 188 P CA 1.277 64.386 63.100 0.015 0.000 0.808 188 P CB 0.327 31.960 31.700 -0.112 0.000 0.779 189 E N -0.840 119.124 120.200 -0.394 0.000 2.118 189 E HA -0.193 4.159 4.350 0.002 0.000 0.195 189 E C 1.952 178.378 176.600 -0.289 0.000 0.992 189 E CA 1.198 57.313 56.400 -0.473 0.000 0.804 189 E CB -1.111 27.986 29.700 -1.006 0.000 0.741 189 E HN 0.354 nan 8.360 nan 0.000 0.458 190 Y N -0.907 119.283 120.300 -0.183 0.000 2.274 190 Y HA -0.210 4.341 4.550 0.002 0.000 0.290 190 Y C 1.718 177.524 175.900 -0.157 0.000 1.145 190 Y CA 1.056 59.050 58.100 -0.176 0.000 1.203 190 Y CB -0.596 37.678 38.460 -0.309 0.000 0.984 190 Y HN 0.195 nan 8.280 nan 0.000 0.533 191 Y N -0.621 119.694 120.300 0.026 0.000 2.352 191 Y HA -0.128 4.423 4.550 0.001 0.000 0.292 191 Y C 2.103 177.996 175.900 -0.012 0.000 1.136 191 Y CA 1.110 59.211 58.100 0.001 0.000 1.227 191 Y CB -0.215 38.230 38.460 -0.025 0.000 0.991 191 Y HN -0.002 nan 8.280 nan 0.000 0.545 192 R N -0.239 120.330 120.500 0.115 0.000 2.265 192 R HA 0.077 4.418 4.340 0.002 0.000 0.194 192 R C 0.294 176.607 176.300 0.021 0.000 0.931 192 R CA 0.004 56.131 56.100 0.045 0.000 1.032 192 R CB 0.058 30.360 30.300 0.003 0.000 0.980 192 R HN 0.341 nan 8.270 nan 0.000 0.497 193 Q N 0.648 120.461 119.800 0.021 0.000 2.392 193 Q HA 0.222 4.564 4.340 0.002 0.000 0.262 193 Q C 0.347 176.354 176.000 0.012 0.000 1.003 193 Q CA 0.379 56.190 55.803 0.014 0.000 0.888 193 Q CB 0.854 29.614 28.738 0.036 0.000 1.260 193 Q HN 0.302 nan 8.270 nan 0.000 0.435 194 A N 1.918 124.736 122.820 -0.003 0.000 2.783 194 A HA -0.275 4.046 4.320 0.002 0.000 0.292 194 A C -0.200 177.385 177.584 0.002 0.000 1.495 194 A CA 1.308 53.339 52.037 -0.011 0.000 0.787 194 A CB -1.225 17.755 19.000 -0.033 0.000 1.017 194 A HN 0.697 nan 8.150 nan 0.000 0.516 195 R N 0.000 120.504 120.500 0.007 0.000 2.786 195 R HA 0.000 4.341 4.340 0.002 0.000 0.208 195 R CA 0.000 56.107 56.100 0.012 0.000 0.921 195 R CB 0.000 30.311 30.300 0.019 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535