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 2q53_1_B DATA FIRST_RESID 15 DATA SEQUENCE ESFLYFAYGS NLLTERIHLR NPSAAFFCVA RLQDFKLDFG NSQGKTSQTW DATA SEQUENCE HGGIATIFQS PGDEVWGVVW KXNKSNLNSL DEQEGVKSGX YVVIEVKVAT DATA SEQUENCE QEGKEITCRS YLXTNYESAP PSPQYKKIIC XGAKENGLPL EYQEKLKAIE DATA SEQUENCE PNDYTGKVSE EIEDIIKKG 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.648 176.600 0.080 0.000 1.382 15 E CA 0.000 56.435 56.400 0.059 0.000 0.976 15 E CB 0.000 29.727 29.700 0.045 0.000 0.812 16 S N -0.051 115.698 115.700 0.081 0.000 2.667 16 S HA 0.831 5.301 4.470 -0.000 0.000 0.292 16 S C -1.319 173.369 174.600 0.147 0.000 1.126 16 S CA -0.484 57.760 58.200 0.073 0.000 0.881 16 S CB 1.597 64.795 63.200 -0.004 0.000 1.132 16 S HN 0.400 nan 8.310 nan 0.000 0.492 17 F N -0.646 119.305 119.950 0.003 0.000 2.643 17 F HA 0.779 5.306 4.527 -0.000 0.000 0.314 17 F C -1.959 173.829 175.800 -0.019 0.000 1.096 17 F CA -1.344 56.646 58.000 -0.016 0.000 0.953 17 F CB 0.732 39.730 39.000 -0.002 0.000 1.345 17 F HN 0.336 nan 8.300 nan 0.000 0.468 18 L N 3.000 124.283 121.223 0.099 0.000 2.295 18 L HA 0.400 4.740 4.340 -0.000 0.000 0.285 18 L C -1.423 175.601 176.870 0.256 0.000 1.035 18 L CA -1.031 53.777 54.840 -0.053 0.000 0.806 18 L CB 1.475 43.384 42.059 -0.250 0.000 1.214 18 L HN 0.732 nan 8.230 nan 0.000 0.426 19 Y N 4.214 124.571 120.300 0.096 0.000 2.328 19 Y HA 0.393 4.943 4.550 -0.000 0.000 0.336 19 Y C -1.227 174.836 175.900 0.271 0.000 0.960 19 Y CA -1.587 56.667 58.100 0.258 0.000 1.134 19 Y CB 1.326 39.967 38.460 0.303 0.000 1.166 19 Y HN 0.392 nan 8.280 nan 0.000 0.464 20 F N 6.735 126.532 119.950 -0.256 0.000 2.335 20 F HA 0.758 5.285 4.527 -0.000 0.000 0.365 20 F C -0.302 175.202 175.800 -0.493 0.000 1.122 20 F CA -0.797 57.008 58.000 -0.324 0.000 1.151 20 F CB -0.099 38.802 39.000 -0.165 0.000 1.282 20 F HN 0.692 nan 8.300 nan 0.000 0.513 21 A N 5.337 127.550 122.820 -1.012 0.000 2.279 21 A HA 0.517 4.837 4.320 -0.000 0.000 0.303 21 A C -0.865 176.337 177.584 -0.637 0.000 1.108 21 A CA -0.185 51.376 52.037 -0.795 0.000 0.830 21 A CB 0.305 19.015 19.000 -0.484 0.000 1.106 21 A HN 0.983 nan 8.150 nan 0.000 0.493 22 Y N -1.333 118.742 120.300 -0.375 0.000 2.710 22 Y HA 0.442 4.992 4.550 -0.000 0.000 0.278 22 Y C 0.838 176.671 175.900 -0.111 0.000 1.014 22 Y CA -0.096 57.839 58.100 -0.276 0.000 1.227 22 Y CB -0.536 37.760 38.460 -0.274 0.000 1.408 22 Y HN 0.715 nan 8.280 nan 0.000 0.580 23 G N 1.359 109.943 108.800 -0.360 0.000 3.372 23 G HA2 0.205 4.165 3.960 -0.000 0.000 0.178 23 G HA3 0.205 4.165 3.960 -0.000 0.000 0.178 23 G C 1.136 175.912 174.900 -0.206 0.000 1.817 23 G CA 0.325 45.294 45.100 -0.218 0.000 0.996 23 G HN 0.342 nan 8.290 nan 0.000 0.559 24 S N -0.055 115.527 115.700 -0.198 0.000 2.496 24 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 24 S C 1.469 176.051 174.600 -0.030 0.000 0.996 24 S CA 0.504 58.597 58.200 -0.178 0.000 0.927 24 S CB -0.095 63.031 63.200 -0.124 0.000 0.774 24 S HN 0.310 nan 8.310 nan 0.000 0.524 25 N N 1.565 120.258 118.700 -0.012 0.000 2.567 25 N HA 0.221 4.961 4.740 -0.000 0.000 0.195 25 N C 0.979 176.586 175.510 0.160 0.000 1.242 25 N CA 0.173 53.240 53.050 0.029 0.000 0.884 25 N CB -0.384 38.127 38.487 0.041 0.000 1.007 25 N HN 0.486 nan 8.380 nan 0.000 0.450 26 L N -0.425 120.868 121.223 0.116 0.000 2.291 26 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 26 L C 0.617 177.636 176.870 0.248 0.000 1.120 26 L CA 0.183 55.134 54.840 0.185 0.000 0.799 26 L CB -0.025 42.085 42.059 0.085 0.000 0.925 26 L HN 0.130 nan 8.230 nan 0.000 0.446 27 L N -0.604 120.718 121.223 0.166 0.000 2.290 27 L HA 0.117 4.457 4.340 -0.000 0.000 0.284 27 L C 1.278 178.241 176.870 0.155 0.000 1.078 27 L CA 0.563 55.486 54.840 0.138 0.000 0.815 27 L CB 1.211 43.312 42.059 0.069 0.000 1.162 27 L HN -0.033 nan 8.230 nan 0.000 0.435 28 T N 2.114 116.772 114.554 0.174 0.000 2.595 28 T HA -0.214 4.136 4.350 -0.000 0.000 0.264 28 T C 1.419 175.948 174.700 -0.286 0.000 1.058 28 T CA 1.914 64.052 62.100 0.063 0.000 1.166 28 T CB -0.159 68.754 68.868 0.074 0.000 0.863 28 T HN 0.761 nan 8.240 nan 0.000 0.415 29 E N 0.430 120.575 120.200 -0.090 0.000 2.209 29 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 29 E C 2.382 178.979 176.600 -0.005 0.000 0.993 29 E CA 0.867 57.259 56.400 -0.014 0.000 0.819 29 E CB 0.037 29.767 29.700 0.049 0.000 0.745 29 E HN 0.133 nan 8.360 nan 0.000 0.477 30 R N 1.144 121.635 120.500 -0.015 0.000 2.055 30 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 30 R C 2.237 178.511 176.300 -0.045 0.000 1.143 30 R CA 1.488 57.600 56.100 0.019 0.000 0.945 30 R CB -0.952 29.385 30.300 0.061 0.000 0.841 30 R HN 0.307 nan 8.270 nan 0.000 0.429 31 I N 0.255 120.715 120.570 -0.184 0.000 2.567 31 I HA -0.252 3.918 4.170 -0.000 0.000 0.257 31 I C 1.169 177.192 176.117 -0.157 0.000 1.184 31 I CA 1.485 62.605 61.300 -0.301 0.000 1.451 31 I CB -0.128 37.398 38.000 -0.790 0.000 1.089 31 I HN 0.407 nan 8.210 nan 0.000 0.441 32 H N -0.057 118.917 119.070 -0.160 0.000 2.559 32 H HA -0.025 4.531 4.556 -0.000 0.000 0.273 32 H C 2.127 177.421 175.328 -0.057 0.000 1.000 32 H CA 0.142 56.133 56.048 -0.095 0.000 1.195 32 H CB 0.306 30.050 29.762 -0.030 0.000 1.368 32 H HN 0.373 nan 8.280 nan 0.000 0.592 33 L N 0.149 121.412 121.223 0.067 0.000 1.976 33 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 33 L C 2.301 179.172 176.870 0.003 0.000 1.071 33 L CA 1.314 56.173 54.840 0.033 0.000 0.746 33 L CB -0.116 41.957 42.059 0.023 0.000 0.890 33 L HN 0.258 nan 8.230 nan 0.000 0.432 34 R N -0.313 120.176 120.500 -0.018 0.000 2.237 34 R HA 0.131 4.470 4.340 -0.000 0.000 0.195 34 R C 0.116 176.391 176.300 -0.043 0.000 0.956 34 R CA 0.312 56.390 56.100 -0.036 0.000 1.029 34 R CB -0.074 30.194 30.300 -0.054 0.000 0.972 34 R HN 0.413 nan 8.270 nan 0.000 0.493 35 N N 1.847 120.519 118.700 -0.046 0.000 2.886 35 N HA 0.140 4.880 4.740 -0.000 0.000 0.285 35 N C -2.098 173.394 175.510 -0.030 0.000 1.706 35 N CA -1.171 51.847 53.050 -0.053 0.000 0.904 35 N CB 1.495 39.920 38.487 -0.104 0.000 1.224 35 N HN -0.011 nan 8.380 nan 0.000 0.488 36 P HA -0.167 nan 4.420 nan 0.000 0.216 36 P C 1.171 178.343 177.300 -0.214 0.000 1.150 36 P CA 1.412 64.422 63.100 -0.149 0.000 0.843 36 P CB 0.235 31.874 31.700 -0.102 0.000 0.787 37 S N -1.448 114.196 115.700 -0.092 0.000 2.631 37 S HA 0.321 4.791 4.470 -0.000 0.000 0.217 37 S C 1.100 175.714 174.600 0.023 0.000 0.958 37 S CA -0.239 57.931 58.200 -0.049 0.000 0.920 37 S CB -0.890 62.298 63.200 -0.020 0.000 0.776 37 S HN 0.215 nan 8.310 nan 0.000 0.517 38 A N 1.415 124.265 122.820 0.049 0.000 2.520 38 A HA 0.618 4.938 4.320 -0.000 0.000 0.245 38 A C 0.489 178.339 177.584 0.442 0.000 1.072 38 A CA 0.130 52.260 52.037 0.155 0.000 0.761 38 A CB -0.258 18.699 19.000 -0.072 0.000 1.004 38 A HN 0.910 nan 8.150 nan 0.000 0.499 39 A N 2.662 125.785 122.820 0.505 0.000 2.303 39 A HA 0.586 4.906 4.320 -0.000 0.000 0.320 39 A C -0.324 177.605 177.584 0.575 0.000 1.192 39 A CA -0.585 51.767 52.037 0.525 0.000 0.821 39 A CB 0.282 19.454 19.000 0.287 0.000 1.188 39 A HN 1.186 nan 8.150 nan 0.000 0.492 40 F N 3.481 123.551 119.950 0.201 0.000 2.590 40 F HA 0.248 4.775 4.527 0.000 0.000 0.389 40 F C 0.469 176.184 175.800 -0.141 0.000 1.049 40 F CA 0.298 58.037 58.000 -0.435 0.000 1.199 40 F CB 0.233 38.968 39.000 -0.442 0.000 1.058 40 F HN 0.662 nan 8.300 nan 0.000 0.556 41 F N 6.108 125.518 119.950 -0.901 0.000 2.304 41 F HA 0.255 4.782 4.527 -0.000 0.000 0.267 41 F C 0.757 176.103 175.800 -0.757 0.000 1.062 41 F CA 0.854 58.524 58.000 -0.549 0.000 1.112 41 F CB 0.096 38.879 39.000 -0.361 0.000 1.118 41 F HN 0.637 nan 8.300 nan 0.000 0.575 42 C N -0.827 117.986 119.300 -0.811 0.000 3.295 42 C HA 0.730 5.190 4.460 -0.000 0.000 0.341 42 C C -0.907 173.841 174.990 -0.404 0.000 1.418 42 C CA -1.398 57.260 59.018 -0.600 0.000 1.240 42 C CB 0.763 28.319 27.740 -0.306 0.000 1.562 42 C HN 0.163 nan 8.230 nan 0.000 0.457 43 V N 1.850 121.723 119.914 -0.069 0.000 2.567 43 V HA 0.780 4.900 4.120 -0.000 0.000 0.289 43 V C 0.715 176.929 176.094 0.200 0.000 1.049 43 V CA 0.974 63.334 62.300 0.101 0.000 0.969 43 V CB 1.152 33.092 31.823 0.194 0.000 0.995 43 V HN 1.543 nan 8.190 nan 0.000 0.471 44 A N 4.950 127.939 122.820 0.281 0.000 2.594 44 A HA 0.863 5.183 4.320 -0.000 0.000 0.291 44 A C -0.766 176.735 177.584 -0.138 0.000 1.105 44 A CA -0.879 51.229 52.037 0.118 0.000 0.694 44 A CB 1.713 20.718 19.000 0.008 0.000 1.291 44 A HN 0.769 nan 8.150 nan 0.000 0.410 45 R N 0.449 120.481 120.500 -0.780 0.000 2.514 45 R HA 0.650 4.990 4.340 -0.000 0.000 0.301 45 R C -1.834 173.985 176.300 -0.802 0.000 0.962 45 R CA -0.622 54.667 56.100 -1.352 0.000 0.882 45 R CB 1.241 30.285 30.300 -2.093 0.000 1.143 45 R HN 0.666 nan 8.270 nan 0.000 0.452 46 L N 4.066 124.899 121.223 -0.650 0.000 2.301 46 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 46 L C -0.797 175.902 176.870 -0.286 0.000 1.022 46 L CA -0.383 54.151 54.840 -0.510 0.000 0.854 46 L CB 1.238 42.987 42.059 -0.517 0.000 1.226 46 L HN 0.664 nan 8.230 nan 0.000 0.429 47 Q N 2.819 122.490 119.800 -0.215 0.000 2.340 47 Q HA 0.265 4.605 4.340 -0.000 0.000 0.249 47 Q C 0.058 176.095 176.000 0.062 0.000 0.957 47 Q CA 0.795 56.542 55.803 -0.093 0.000 0.882 47 Q CB 0.661 29.335 28.738 -0.106 0.000 1.235 47 Q HN 0.701 nan 8.270 nan 0.000 0.439 48 D N 1.184 121.599 120.400 0.025 0.000 3.041 48 D HA -0.228 4.412 4.640 -0.000 0.000 0.220 48 D C -1.046 175.194 176.300 -0.101 0.000 1.157 48 D CA 0.927 54.915 54.000 -0.020 0.000 0.876 48 D CB -1.412 39.357 40.800 -0.052 0.000 1.107 48 D HN 0.300 nan 8.370 nan 0.000 0.422 49 F N 0.303 120.174 119.950 -0.133 0.000 2.561 49 F HA 0.474 5.001 4.527 -0.000 0.000 0.321 49 F C 0.561 176.201 175.800 -0.267 0.000 1.065 49 F CA -0.783 57.104 58.000 -0.187 0.000 0.934 49 F CB 1.956 40.838 39.000 -0.196 0.000 1.215 49 F HN -0.360 nan 8.300 nan 0.000 0.471 50 K N 3.062 123.257 120.400 -0.340 0.000 2.397 50 K HA 0.560 4.880 4.320 -0.000 0.000 0.253 50 K C -1.419 174.848 176.600 -0.555 0.000 0.932 50 K CA -0.875 55.120 56.287 -0.486 0.000 0.795 50 K CB 1.736 33.795 32.500 -0.734 0.000 1.159 50 K HN 0.627 nan 8.250 nan 0.000 0.424 51 L N 2.773 123.846 121.223 -0.250 0.000 2.452 51 L HA 0.375 4.715 4.340 -0.000 0.000 0.267 51 L C -0.729 176.049 176.870 -0.153 0.000 1.188 51 L CA 0.925 55.639 54.840 -0.210 0.000 0.821 51 L CB 0.969 42.999 42.059 -0.048 0.000 1.102 51 L HN 0.831 nan 8.230 nan 0.000 0.470 52 D N 1.469 121.754 120.400 -0.191 0.000 2.622 52 D HA 0.500 5.140 4.640 -0.000 0.000 0.255 52 D C -1.784 174.358 176.300 -0.264 0.000 1.246 52 D CA -0.233 53.779 54.000 0.019 0.000 0.795 52 D CB 1.018 42.011 40.800 0.322 0.000 1.369 52 D HN 0.268 nan 8.370 nan 0.000 0.425 53 F N 0.306 120.349 119.950 0.155 0.000 2.563 53 F HA 0.863 5.390 4.527 0.000 0.000 0.316 53 F C 0.983 176.851 175.800 0.114 0.000 1.076 53 F CA -0.107 57.965 58.000 0.121 0.000 0.921 53 F CB 2.609 41.696 39.000 0.146 0.000 1.209 53 F HN 0.442 nan 8.300 nan 0.000 0.462 54 G N 1.066 109.985 108.800 0.198 0.000 2.430 54 G HA2 0.218 4.178 3.960 -0.000 0.000 0.300 54 G HA3 0.218 4.178 3.960 -0.000 0.000 0.300 54 G C -2.150 172.815 174.900 0.109 0.000 1.330 54 G CA -1.086 44.136 45.100 0.204 0.000 0.813 54 G HN 0.369 nan 8.290 nan 0.000 0.487 55 N N 1.067 119.855 118.700 0.148 0.000 2.485 55 N HA 0.387 5.127 4.740 -0.000 0.000 0.243 55 N C -0.091 175.476 175.510 0.094 0.000 0.987 55 N CA -0.150 52.948 53.050 0.079 0.000 0.940 55 N CB 1.721 40.248 38.487 0.066 0.000 1.122 55 N HN 0.448 nan 8.380 nan 0.000 0.509 56 S N 2.151 117.859 115.700 0.014 0.000 2.525 56 S HA -0.045 4.425 4.470 -0.000 0.000 0.285 56 S C 0.529 175.145 174.600 0.027 0.000 1.283 56 S CA 0.149 58.353 58.200 0.006 0.000 1.072 56 S CB 0.023 63.146 63.200 -0.128 0.000 0.867 56 S HN 0.462 nan 8.310 nan 0.000 0.492 57 Q N 2.371 122.202 119.800 0.052 0.000 2.461 57 Q HA -0.216 4.124 4.340 -0.000 0.000 0.273 57 Q C 0.822 176.837 176.000 0.025 0.000 1.163 57 Q CA 1.048 56.869 55.803 0.029 0.000 0.929 57 Q CB -2.483 26.263 28.738 0.014 0.000 1.334 57 Q HN 1.578 nan 8.270 nan 0.000 0.499 58 G N -0.035 108.789 108.800 0.040 0.000 2.258 58 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.274 58 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.274 58 G C -0.069 174.844 174.900 0.021 0.000 1.021 58 G CA 1.015 46.134 45.100 0.032 0.000 0.798 58 G HN 0.359 nan 8.290 nan 0.000 0.507 59 K N 0.760 121.169 120.400 0.015 0.000 2.265 59 K HA 0.447 4.767 4.320 -0.000 0.000 0.267 59 K C 0.069 176.662 176.600 -0.011 0.000 0.994 59 K CA -0.506 55.779 56.287 -0.003 0.000 0.860 59 K CB 1.411 33.905 32.500 -0.011 0.000 1.099 59 K HN 0.092 nan 8.250 nan 0.000 0.448 60 T N 1.604 116.145 114.554 -0.021 0.000 2.814 60 T HA -0.007 4.343 4.350 -0.000 0.000 0.297 60 T C 0.413 175.059 174.700 -0.090 0.000 0.956 60 T CA -0.080 61.996 62.100 -0.040 0.000 1.123 60 T CB 0.940 69.788 68.868 -0.034 0.000 0.902 60 T HN 0.510 nan 8.240 nan 0.000 0.528 61 S N 2.841 118.481 115.700 -0.100 0.000 2.544 61 S HA -0.035 4.435 4.470 -0.000 0.000 0.290 61 S C 1.203 175.607 174.600 -0.326 0.000 1.276 61 S CA -0.362 57.753 58.200 -0.142 0.000 1.075 61 S CB 0.317 63.483 63.200 -0.057 0.000 0.849 61 S HN 0.557 nan 8.310 nan 0.000 0.494 62 Q N 3.590 123.190 119.800 -0.334 0.000 2.360 62 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 62 Q C 1.532 177.180 176.000 -0.588 0.000 0.915 62 Q CA 0.600 56.116 55.803 -0.478 0.000 0.943 62 Q CB 0.094 28.690 28.738 -0.237 0.000 1.064 62 Q HN 0.789 nan 8.270 nan 0.000 0.511 63 T N -1.740 112.504 114.554 -0.516 0.000 3.045 63 T HA 0.012 4.362 4.350 -0.000 0.000 0.239 63 T C 1.093 175.426 174.700 -0.612 0.000 1.008 63 T CA 0.267 62.025 62.100 -0.571 0.000 1.143 63 T CB -0.059 68.383 68.868 -0.710 0.000 0.894 63 T HN 0.361 nan 8.240 nan 0.000 0.451 64 W N 0.386 121.545 121.300 -0.235 0.000 2.872 64 W HA 0.240 4.900 4.660 -0.000 0.000 0.266 64 W C 0.275 176.699 176.519 -0.159 0.000 1.276 64 W CA -0.402 56.857 57.345 -0.144 0.000 1.471 64 W CB 0.013 29.275 29.460 -0.331 0.000 1.071 64 W HN 0.366 nan 8.180 nan 0.000 0.619 65 H N -0.394 118.581 119.070 -0.159 0.000 2.756 65 H HA -0.025 4.531 4.556 -0.000 0.000 0.315 65 H C 0.353 175.504 175.328 -0.295 0.000 1.210 65 H CA 0.877 56.674 56.048 -0.417 0.000 1.150 65 H CB -1.606 27.457 29.762 -1.164 0.000 1.463 65 H HN 0.261 nan 8.280 nan 0.000 0.427 66 G N -2.083 106.687 108.800 -0.050 0.000 2.441 66 G HA2 0.520 4.480 3.960 -0.000 0.000 0.294 66 G HA3 0.520 4.480 3.960 -0.000 0.000 0.294 66 G C 0.002 174.906 174.900 0.006 0.000 1.393 66 G CA -0.339 44.766 45.100 0.008 0.000 0.796 66 G HN 0.555 nan 8.290 nan 0.000 0.494 67 G N -0.598 108.245 108.800 0.071 0.000 2.442 67 G HA2 0.566 4.526 3.960 -0.000 0.000 0.249 67 G HA3 0.566 4.526 3.960 -0.000 0.000 0.249 67 G C 0.384 175.367 174.900 0.139 0.000 1.263 67 G CA 0.025 45.201 45.100 0.126 0.000 0.846 67 G HN 1.166 nan 8.290 nan 0.000 0.555 68 I N -0.333 120.270 120.570 0.054 0.000 2.707 68 I HA 0.769 4.939 4.170 -0.000 0.000 0.309 68 I C 0.590 176.833 176.117 0.210 0.000 1.001 68 I CA -1.355 59.935 61.300 -0.016 0.000 1.129 68 I CB 1.934 39.826 38.000 -0.181 0.000 1.308 68 I HN 0.548 nan 8.210 nan 0.000 0.466 69 A N 2.966 125.977 122.820 0.319 0.000 2.498 69 A HA 0.519 4.839 4.320 -0.000 0.000 0.239 69 A C 0.175 177.853 177.584 0.155 0.000 1.068 69 A CA 0.313 52.270 52.037 -0.133 0.000 0.766 69 A CB 0.207 19.164 19.000 -0.071 0.000 1.003 69 A HN 0.905 nan 8.150 nan 0.000 0.497 70 T N 0.562 115.148 114.554 0.053 0.000 2.762 70 T HA 0.656 5.006 4.350 -0.000 0.000 0.301 70 T C -1.133 173.546 174.700 -0.035 0.000 1.299 70 T CA 0.001 62.216 62.100 0.192 0.000 1.005 70 T CB 0.776 69.530 68.868 -0.190 0.000 1.377 70 T HN 1.251 nan 8.240 nan 0.000 0.504 71 I N 0.530 121.085 120.570 -0.026 0.000 2.722 71 I HA 0.880 5.050 4.170 -0.000 0.000 0.295 71 I C -1.502 174.745 176.117 0.217 0.000 1.161 71 I CA -1.335 59.898 61.300 -0.113 0.000 1.032 71 I CB 2.120 39.904 38.000 -0.359 0.000 1.244 71 I HN 0.657 nan 8.210 nan 0.000 0.421 72 F N 1.441 121.503 119.950 0.186 0.000 2.603 72 F HA 0.658 5.185 4.527 -0.000 0.000 0.317 72 F C -0.697 175.017 175.800 -0.143 0.000 1.066 72 F CA -1.130 56.932 58.000 0.104 0.000 0.941 72 F CB 1.175 40.240 39.000 0.109 0.000 1.291 72 F HN 0.567 nan 8.300 nan 0.000 0.472 73 Q N 1.342 121.066 119.800 -0.126 0.000 2.313 73 Q HA 0.460 4.800 4.340 -0.000 0.000 0.266 73 Q C -0.575 175.390 176.000 -0.057 0.000 0.989 73 Q CA -0.048 55.443 55.803 -0.521 0.000 0.890 73 Q CB 1.143 29.563 28.738 -0.531 0.000 1.200 73 Q HN 0.721 nan 8.270 nan 0.000 0.396 74 S N 3.388 119.002 115.700 -0.143 0.000 2.461 74 S HA 0.330 4.800 4.470 -0.000 0.000 0.245 74 S C -2.761 171.815 174.600 -0.040 0.000 1.039 74 S CA -1.370 56.837 58.200 0.010 0.000 1.077 74 S CB 0.770 64.050 63.200 0.134 0.000 1.171 74 S HN 0.253 nan 8.310 nan 0.000 0.433 75 P HA 0.259 nan 4.420 nan 0.000 0.263 75 P C 1.069 178.367 177.300 -0.004 0.000 1.175 75 P CA 1.697 64.780 63.100 -0.029 0.000 0.761 75 P CB 0.382 32.069 31.700 -0.022 0.000 0.794 76 G N 1.369 110.168 108.800 -0.001 0.000 2.199 76 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.254 76 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.254 76 G C -0.010 174.906 174.900 0.027 0.000 0.982 76 G CA -0.187 44.922 45.100 0.016 0.000 0.632 76 G HN 0.526 nan 8.290 nan 0.000 0.529 77 D N 0.829 121.240 120.400 0.017 0.000 2.326 77 D HA 0.609 5.249 4.640 -0.000 0.000 0.248 77 D C 0.416 176.732 176.300 0.027 0.000 1.001 77 D CA 0.181 54.199 54.000 0.029 0.000 0.961 77 D CB 1.409 42.210 40.800 0.002 0.000 1.183 77 D HN 0.701 nan 8.370 nan 0.000 0.502 78 E N -1.464 118.772 120.200 0.059 0.000 2.408 78 E HA 0.660 5.010 4.350 -0.000 0.000 0.275 78 E C -1.583 175.047 176.600 0.051 0.000 0.935 78 E CA -0.991 55.417 56.400 0.014 0.000 0.775 78 E CB 1.951 31.650 29.700 -0.002 0.000 1.277 78 E HN 0.047 nan 8.360 nan 0.000 0.455 79 V N 1.398 121.245 119.914 -0.113 0.000 2.612 79 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 79 V C -1.465 174.439 176.094 -0.317 0.000 1.059 79 V CA -0.690 61.537 62.300 -0.121 0.000 0.886 79 V CB 1.091 32.871 31.823 -0.071 0.000 1.007 79 V HN 0.680 nan 8.190 nan 0.000 0.426 80 W N 2.567 123.399 121.300 -0.780 0.000 2.516 80 W HA 0.824 5.484 4.660 0.000 0.000 0.343 80 W C 0.629 176.989 176.519 -0.265 0.000 1.094 80 W CA 0.031 57.095 57.345 -0.470 0.000 1.250 80 W CB 2.088 31.141 29.460 -0.678 0.000 1.308 80 W HN 0.805 nan 8.180 nan 0.000 0.588 81 G N -0.169 108.710 108.800 0.132 0.000 2.645 81 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 81 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 81 G C -2.187 172.641 174.900 -0.121 0.000 1.415 81 G CA -0.884 44.071 45.100 -0.243 0.000 0.785 81 G HN 0.234 nan 8.290 nan 0.000 0.483 82 V N 0.655 120.427 119.914 -0.237 0.000 2.383 82 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 82 V C 0.223 176.095 176.094 -0.370 0.000 1.036 82 V CA -0.525 61.613 62.300 -0.271 0.000 0.889 82 V CB 1.196 32.884 31.823 -0.225 0.000 0.985 82 V HN 0.528 nan 8.190 nan 0.000 0.459 83 V N 4.974 124.692 119.914 -0.327 0.000 2.498 83 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 83 V C -0.480 175.391 176.094 -0.371 0.000 1.048 83 V CA -0.480 61.728 62.300 -0.154 0.000 0.967 83 V CB 1.095 32.942 31.823 0.041 0.000 0.988 83 V HN 0.873 nan 8.190 nan 0.000 0.473 84 W N 3.344 124.572 121.300 -0.121 0.000 2.706 84 W HA 0.671 5.330 4.660 -0.000 0.000 0.346 84 W C 0.174 176.632 176.519 -0.101 0.000 1.071 84 W CA -0.616 56.703 57.345 -0.044 0.000 1.206 84 W CB 1.685 31.186 29.460 0.069 0.000 1.413 84 W HN 0.395 nan 8.180 nan 0.000 0.542 88 K N 0.122 120.696 120.400 0.289 0.000 2.362 88 K HA -0.056 4.264 4.320 -0.000 0.000 0.200 88 K C 1.469 178.173 176.600 0.174 0.000 1.046 88 K CA 1.163 57.645 56.287 0.326 0.000 0.952 88 K CB -0.019 32.587 32.500 0.177 0.000 0.753 88 K HN 0.568 nan 8.250 nan 0.000 0.466 89 S N -0.018 115.763 115.700 0.135 0.000 2.603 89 S HA -0.033 4.437 4.470 -0.000 0.000 0.229 89 S C 1.064 175.717 174.600 0.088 0.000 0.972 89 S CA 0.604 58.852 58.200 0.079 0.000 0.935 89 S CB -0.307 62.927 63.200 0.055 0.000 0.769 89 S HN 0.339 nan 8.310 nan 0.000 0.536 90 N N 1.112 119.914 118.700 0.171 0.000 2.405 90 N HA 0.252 4.992 4.740 -0.000 0.000 0.175 90 N C 1.374 176.960 175.510 0.127 0.000 1.051 90 N CA 0.325 53.477 53.050 0.170 0.000 0.899 90 N CB -0.223 38.409 38.487 0.241 0.000 1.000 90 N HN 0.272 nan 8.380 nan 0.000 0.451 91 L N 1.492 122.746 121.223 0.053 0.000 2.034 91 L HA -0.292 4.048 4.340 -0.000 0.000 0.217 91 L C 1.996 178.825 176.870 -0.068 0.000 1.077 91 L CA 1.229 55.981 54.840 -0.147 0.000 0.769 91 L CB -0.581 41.326 42.059 -0.254 0.000 0.890 91 L HN 0.296 nan 8.230 nan 0.000 0.435 92 N N -0.755 117.924 118.700 -0.036 0.000 2.058 92 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 92 N C 2.071 177.561 175.510 -0.033 0.000 1.037 92 N CA 1.791 54.824 53.050 -0.029 0.000 0.848 92 N CB -0.411 38.065 38.487 -0.019 0.000 1.021 92 N HN 0.223 nan 8.380 nan 0.000 0.422 93 S N 0.828 116.512 115.700 -0.026 0.000 2.348 93 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 93 S C 1.964 176.517 174.600 -0.078 0.000 1.033 93 S CA 0.684 58.858 58.200 -0.043 0.000 1.010 93 S CB -0.428 62.754 63.200 -0.031 0.000 0.891 93 S HN 0.186 nan 8.310 nan 0.000 0.442 94 L N 1.864 123.045 121.223 -0.071 0.000 2.042 94 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 94 L C 1.783 178.533 176.870 -0.200 0.000 1.076 94 L CA 2.209 56.962 54.840 -0.145 0.000 0.749 94 L CB -1.044 40.978 42.059 -0.062 0.000 0.893 94 L HN 0.264 nan 8.230 nan 0.000 0.432 95 D N -0.860 119.492 120.400 -0.080 0.000 2.078 95 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 95 D C 2.172 178.406 176.300 -0.111 0.000 0.990 95 D CA 1.215 55.187 54.000 -0.047 0.000 0.827 95 D CB -0.175 40.633 40.800 0.014 0.000 0.975 95 D HN 0.281 nan 8.370 nan 0.000 0.451 96 E N 0.713 120.866 120.200 -0.078 0.000 2.130 96 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 96 E C 1.930 178.470 176.600 -0.100 0.000 0.998 96 E CA 1.258 57.617 56.400 -0.068 0.000 0.806 96 E CB -0.090 29.579 29.700 -0.051 0.000 0.738 96 E HN 0.433 nan 8.360 nan 0.000 0.459 97 Q N -0.112 119.601 119.800 -0.145 0.000 2.084 97 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 97 Q C 1.669 177.544 176.000 -0.208 0.000 0.978 97 Q CA 1.228 56.932 55.803 -0.164 0.000 0.844 97 Q CB -0.037 28.585 28.738 -0.194 0.000 0.898 97 Q HN 0.175 nan 8.270 nan 0.000 0.426 98 E N -0.286 119.698 120.200 -0.360 0.000 2.505 98 E HA 0.009 4.359 4.350 -0.000 0.000 0.197 98 E C 0.663 177.213 176.600 -0.082 0.000 1.111 98 E CA 0.610 56.741 56.400 -0.449 0.000 0.887 98 E CB -0.079 28.966 29.700 -1.092 0.000 0.913 98 E HN 0.510 nan 8.360 nan 0.000 0.517 99 G N 1.264 110.039 108.800 -0.041 0.000 2.283 99 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 99 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 99 G C 1.156 176.095 174.900 0.065 0.000 1.029 99 G CA 0.509 45.630 45.100 0.034 0.000 0.840 99 G HN 0.295 nan 8.290 nan 0.000 0.505 100 V N -0.124 119.819 119.914 0.049 0.000 2.407 100 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 100 V C 2.948 179.079 176.094 0.061 0.000 1.055 100 V CA 2.437 64.791 62.300 0.090 0.000 1.049 100 V CB -0.329 31.555 31.823 0.101 0.000 0.662 100 V HN 0.455 nan 8.190 nan 0.000 0.455 101 K N 1.132 121.553 120.400 0.034 0.000 2.002 101 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 101 K C 2.454 179.068 176.600 0.024 0.000 1.048 101 K CA 1.939 58.240 56.287 0.024 0.000 0.930 101 K CB -0.950 31.556 32.500 0.010 0.000 0.714 101 K HN 0.677 nan 8.250 nan 0.000 0.438 102 S N -0.293 115.421 115.700 0.023 0.000 2.481 102 S HA 0.083 4.553 4.470 -0.000 0.000 0.231 102 S C 1.085 175.701 174.600 0.027 0.000 0.996 102 S CA 0.569 58.780 58.200 0.019 0.000 0.942 102 S CB -0.408 62.800 63.200 0.013 0.000 0.768 102 S HN 0.522 nan 8.310 nan 0.000 0.520 106 V N 3.772 123.902 119.914 0.359 0.000 2.630 106 V HA 0.652 4.772 4.120 -0.000 0.000 0.305 106 V C -0.666 175.605 176.094 0.295 0.000 1.046 106 V CA -0.685 61.774 62.300 0.265 0.000 0.934 106 V CB 1.890 33.821 31.823 0.179 0.000 1.003 106 V HN 0.566 nan 8.190 nan 0.000 0.451 107 V N 7.064 127.092 119.914 0.189 0.000 2.686 107 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 107 V C 0.190 176.275 176.094 -0.016 0.000 1.055 107 V CA 0.211 62.517 62.300 0.011 0.000 1.050 107 V CB 1.041 32.839 31.823 -0.042 0.000 0.984 107 V HN 0.749 nan 8.190 nan 0.000 0.482 108 I N 0.941 121.455 120.570 -0.094 0.000 2.969 108 I HA 0.723 4.893 4.170 -0.000 0.000 0.307 108 I C -0.644 175.429 176.117 -0.075 0.000 1.149 108 I CA -0.902 60.380 61.300 -0.030 0.000 1.008 108 I CB 2.357 40.382 38.000 0.042 0.000 1.232 108 I HN 0.623 nan 8.210 nan 0.000 0.435 109 E N 3.376 123.549 120.200 -0.046 0.000 2.179 109 E HA 0.679 5.029 4.350 -0.000 0.000 0.275 109 E C -1.524 175.029 176.600 -0.078 0.000 0.945 109 E CA -0.797 55.566 56.400 -0.062 0.000 0.792 109 E CB 2.342 32.013 29.700 -0.048 0.000 1.125 109 E HN 0.685 nan 8.360 nan 0.000 0.397 110 V N 0.685 120.521 119.914 -0.130 0.000 2.888 110 V HA 0.577 4.697 4.120 -0.000 0.000 0.309 110 V C -1.160 174.785 176.094 -0.249 0.000 1.114 110 V CA -1.089 61.080 62.300 -0.219 0.000 0.940 110 V CB 1.780 33.377 31.823 -0.378 0.000 1.021 110 V HN 0.621 nan 8.190 nan 0.000 0.426 111 K N 3.034 123.289 120.400 -0.241 0.000 2.265 111 K HA 0.762 5.082 4.320 -0.000 0.000 0.267 111 K C -0.392 176.008 176.600 -0.334 0.000 0.994 111 K CA -0.586 55.562 56.287 -0.232 0.000 0.860 111 K CB 2.018 34.431 32.500 -0.145 0.000 1.099 111 K HN 0.922 nan 8.250 nan 0.000 0.448 112 V N -0.935 118.741 119.914 -0.397 0.000 3.166 112 V HA 0.943 5.063 4.120 -0.000 0.000 0.317 112 V C -0.665 175.241 176.094 -0.313 0.000 1.136 112 V CA -1.099 60.907 62.300 -0.491 0.000 1.035 112 V CB 1.725 33.067 31.823 -0.803 0.000 1.110 112 V HN 0.736 nan 8.190 nan 0.000 0.450 113 A N 0.955 123.583 122.820 -0.320 0.000 2.398 113 A HA 0.791 5.111 4.320 -0.000 0.000 0.301 113 A C 0.019 177.506 177.584 -0.161 0.000 1.041 113 A CA -0.017 51.900 52.037 -0.201 0.000 0.711 113 A CB 1.191 20.083 19.000 -0.181 0.000 1.240 113 A HN 1.642 nan 8.150 nan 0.000 0.420 114 T N 0.058 114.584 114.554 -0.048 0.000 2.748 114 T HA 0.186 4.536 4.350 -0.000 0.000 0.304 114 T C 0.891 175.648 174.700 0.095 0.000 1.041 114 T CA 0.194 62.319 62.100 0.043 0.000 1.033 114 T CB 0.314 69.205 68.868 0.037 0.000 0.995 114 T HN 0.638 nan 8.240 nan 0.000 0.536 115 Q N -0.099 119.819 119.800 0.196 0.000 2.364 115 Q HA -0.088 4.252 4.340 -0.000 0.000 0.209 115 Q C 1.421 177.484 176.000 0.104 0.000 0.977 115 Q CA 1.180 57.112 55.803 0.214 0.000 0.885 115 Q CB -0.100 28.747 28.738 0.181 0.000 0.941 115 Q HN 0.711 nan 8.270 nan 0.000 0.464 116 E N -0.356 119.882 120.200 0.062 0.000 2.489 116 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 116 E C 0.467 177.080 176.600 0.021 0.000 1.057 116 E CA 0.401 56.821 56.400 0.033 0.000 0.866 116 E CB 0.416 30.125 29.700 0.016 0.000 0.916 116 E HN 0.387 nan 8.360 nan 0.000 0.500 117 G N 1.717 110.530 108.800 0.021 0.000 2.324 117 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.292 117 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.292 117 G C -0.453 174.438 174.900 -0.014 0.000 1.079 117 G CA 0.123 45.221 45.100 -0.003 0.000 1.026 117 G HN 0.182 nan 8.290 nan 0.000 0.506 118 K N 0.141 120.532 120.400 -0.016 0.000 2.323 118 K HA 0.413 4.733 4.320 -0.000 0.000 0.259 118 K C 0.160 176.741 176.600 -0.031 0.000 0.947 118 K CA -0.819 55.460 56.287 -0.013 0.000 0.819 118 K CB 2.235 34.738 32.500 0.005 0.000 1.109 118 K HN 0.393 nan 8.250 nan 0.000 0.429 119 E N 4.189 124.366 120.200 -0.039 0.000 2.384 119 E HA 0.068 4.418 4.350 -0.000 0.000 0.266 119 E C -0.691 175.878 176.600 -0.052 0.000 1.012 119 E CA -0.163 56.199 56.400 -0.063 0.000 0.901 119 E CB 0.542 30.206 29.700 -0.060 0.000 0.967 119 E HN 0.352 nan 8.360 nan 0.000 0.435 120 I N 4.535 125.050 120.570 -0.092 0.000 2.503 120 I HA 0.112 4.282 4.170 -0.000 0.000 0.282 120 I C -0.423 175.606 176.117 -0.145 0.000 1.059 120 I CA -0.540 60.704 61.300 -0.093 0.000 1.081 120 I CB 1.309 39.269 38.000 -0.067 0.000 1.210 120 I HN 0.449 nan 8.210 nan 0.000 0.450 121 T N 5.731 120.214 114.554 -0.118 0.000 2.761 121 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 121 T C 0.099 174.736 174.700 -0.104 0.000 0.934 121 T CA -0.090 61.942 62.100 -0.114 0.000 1.091 121 T CB 0.340 69.162 68.868 -0.077 0.000 0.896 121 T HN 0.684 nan 8.240 nan 0.000 0.515 122 C N 2.772 122.011 119.300 -0.103 0.000 3.154 122 C HA 0.718 5.178 4.460 -0.000 0.000 0.312 122 C C 0.147 175.141 174.990 0.007 0.000 1.349 122 C CA -1.469 57.533 59.018 -0.027 0.000 1.518 122 C CB 1.568 29.303 27.740 -0.007 0.000 1.934 122 C HN 0.904 nan 8.230 nan 0.000 0.462 123 R N 0.776 121.334 120.500 0.098 0.000 2.457 123 R HA 0.702 5.042 4.340 -0.000 0.000 0.284 123 R C -0.099 176.251 176.300 0.083 0.000 1.024 123 R CA 0.376 56.486 56.100 0.017 0.000 1.025 123 R CB 1.211 31.498 30.300 -0.021 0.000 1.063 123 R HN 0.963 nan 8.270 nan 0.000 0.493 124 S N 1.433 117.054 115.700 -0.131 0.000 2.929 124 S HA 0.589 5.059 4.470 -0.000 0.000 0.311 124 S C -2.035 172.280 174.600 -0.474 0.000 1.213 124 S CA -0.597 57.589 58.200 -0.023 0.000 0.908 124 S CB 0.783 64.116 63.200 0.222 0.000 1.287 124 S HN 0.496 nan 8.310 nan 0.000 0.594 125 Y N 0.369 120.826 120.300 0.262 0.000 2.581 125 Y HA 0.697 5.247 4.550 -0.000 0.000 0.337 125 Y C -0.583 175.570 175.900 0.421 0.000 1.108 125 Y CA -0.996 57.243 58.100 0.231 0.000 1.033 125 Y CB 1.660 40.119 38.460 -0.002 0.000 1.318 125 Y HN 0.763 nan 8.280 nan 0.000 0.459 129 N N 1.390 120.192 118.700 0.171 0.000 2.573 129 N HA 0.568 5.308 4.740 -0.000 0.000 0.262 129 N C -1.362 174.252 175.510 0.173 0.000 1.029 129 N CA -0.437 52.672 53.050 0.099 0.000 0.882 129 N CB 1.403 39.919 38.487 0.048 0.000 1.204 129 N HN 0.714 nan 8.380 nan 0.000 0.519 130 Y N -0.237 120.053 120.300 -0.017 0.000 2.689 130 Y HA 0.588 5.138 4.550 -0.000 0.000 0.333 130 Y C -1.422 174.477 175.900 -0.001 0.000 1.208 130 Y CA -1.067 57.025 58.100 -0.015 0.000 1.055 130 Y CB 0.970 39.419 38.460 -0.018 0.000 1.304 130 Y HN 0.148 nan 8.280 nan 0.000 0.455 131 E N 1.235 121.508 120.200 0.122 0.000 2.199 131 E HA 0.452 4.802 4.350 -0.000 0.000 0.265 131 E C -1.087 175.645 176.600 0.221 0.000 0.882 131 E CA -1.115 55.309 56.400 0.039 0.000 0.759 131 E CB 2.038 31.756 29.700 0.030 0.000 1.148 131 E HN 0.647 nan 8.360 nan 0.000 0.412 132 S N 1.624 117.446 115.700 0.203 0.000 2.558 132 S HA 0.281 4.751 4.470 -0.000 0.000 0.291 132 S C -0.230 174.493 174.600 0.206 0.000 1.306 132 S CA -0.008 58.363 58.200 0.284 0.000 1.056 132 S CB 0.515 63.851 63.200 0.225 0.000 0.836 132 S HN 0.589 nan 8.310 nan 0.000 0.504 133 A N 3.941 126.897 122.820 0.226 0.000 2.577 133 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 133 A C -3.068 174.624 177.584 0.179 0.000 1.060 133 A CA -1.519 50.618 52.037 0.166 0.000 0.697 133 A CB 1.246 20.326 19.000 0.135 0.000 1.281 133 A HN 0.518 nan 8.150 nan 0.000 0.402 134 P HA 0.310 nan 4.420 nan 0.000 0.275 134 P C -2.800 174.510 177.300 0.017 0.000 1.228 134 P CA -1.147 61.982 63.100 0.048 0.000 0.786 134 P CB 0.338 32.056 31.700 0.030 0.000 0.927 135 P HA 0.011 nan 4.420 nan 0.000 0.276 135 P C 0.335 177.650 177.300 0.024 0.000 1.235 135 P CA 0.132 63.192 63.100 -0.066 0.000 0.772 135 P CB 0.381 31.827 31.700 -0.423 0.000 0.871 136 S N 3.866 119.638 115.700 0.120 0.000 2.569 136 S HA 0.073 4.543 4.470 -0.000 0.000 0.274 136 S C -1.566 173.141 174.600 0.178 0.000 1.353 136 S CA -0.626 57.680 58.200 0.177 0.000 1.023 136 S CB -0.619 62.703 63.200 0.203 0.000 0.876 136 S HN 0.288 nan 8.310 nan 0.000 0.540 137 P HA -0.118 nan 4.420 nan 0.000 0.216 137 P C 1.323 178.714 177.300 0.151 0.000 1.150 137 P CA 1.334 64.511 63.100 0.130 0.000 0.843 137 P CB -0.017 31.758 31.700 0.125 0.000 0.787 138 Q N -2.365 117.589 119.800 0.258 0.000 2.119 138 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 138 Q C 2.046 178.228 176.000 0.304 0.000 0.972 138 Q CA 1.240 57.228 55.803 0.308 0.000 0.847 138 Q CB -1.124 27.872 28.738 0.430 0.000 0.903 138 Q HN 0.298 nan 8.270 nan 0.000 0.433 139 Y N 1.461 121.821 120.300 0.099 0.000 2.163 139 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 139 Y C 2.092 177.850 175.900 -0.237 0.000 1.136 139 Y CA 1.516 59.428 58.100 -0.313 0.000 1.147 139 Y CB -0.050 38.197 38.460 -0.356 0.000 0.987 139 Y HN -0.019 nan 8.280 nan 0.000 0.509 140 K N 0.133 120.455 120.400 -0.130 0.000 2.147 140 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 140 K C 2.146 178.654 176.600 -0.153 0.000 1.049 140 K CA 1.618 57.776 56.287 -0.215 0.000 0.936 140 K CB -0.096 32.309 32.500 -0.159 0.000 0.722 140 K HN 0.092 nan 8.250 nan 0.000 0.446 141 K N 1.101 121.461 120.400 -0.066 0.000 2.025 141 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 141 K C 1.895 178.468 176.600 -0.044 0.000 1.049 141 K CA 1.170 57.443 56.287 -0.023 0.000 0.933 141 K CB -0.148 32.380 32.500 0.048 0.000 0.714 141 K HN 0.079 nan 8.250 nan 0.000 0.438 142 I N 1.038 121.566 120.570 -0.071 0.000 2.113 142 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 142 I C 2.327 178.362 176.117 -0.137 0.000 1.070 142 I CA 1.449 62.705 61.300 -0.073 0.000 1.332 142 I CB -0.947 36.992 38.000 -0.101 0.000 1.044 142 I HN 0.164 nan 8.210 nan 0.000 0.402 143 I N 0.543 120.944 120.570 -0.283 0.000 2.194 143 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 143 I C 2.132 178.192 176.117 -0.095 0.000 1.093 143 I CA 0.700 61.870 61.300 -0.216 0.000 1.355 143 I CB -0.278 37.544 38.000 -0.295 0.000 1.046 143 I HN 0.362 nan 8.210 nan 0.000 0.413 147 A N 1.122 123.966 122.820 0.040 0.000 1.877 147 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 147 A C 2.054 179.658 177.584 0.033 0.000 1.186 147 A CA 2.475 54.549 52.037 0.062 0.000 0.620 147 A CB -0.451 18.588 19.000 0.065 0.000 0.822 147 A HN 0.374 nan 8.150 nan 0.000 0.443 148 K N -0.291 120.115 120.400 0.009 0.000 2.057 148 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 148 K C 2.093 178.685 176.600 -0.015 0.000 1.050 148 K CA 1.574 57.857 56.287 -0.008 0.000 0.935 148 K CB -0.200 32.292 32.500 -0.013 0.000 0.715 148 K HN 0.635 nan 8.250 nan 0.000 0.439 149 E N 0.738 120.933 120.200 -0.008 0.000 2.021 149 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 149 E C 0.923 177.488 176.600 -0.058 0.000 1.015 149 E CA 2.000 58.386 56.400 -0.024 0.000 0.824 149 E CB -0.091 29.608 29.700 -0.003 0.000 0.762 149 E HN 0.395 nan 8.360 nan 0.000 0.454 150 N N -0.366 118.315 118.700 -0.032 0.000 2.434 150 N HA 0.124 4.864 4.740 -0.000 0.000 0.196 150 N C -0.347 175.153 175.510 -0.017 0.000 1.183 150 N CA 0.383 53.394 53.050 -0.066 0.000 0.849 150 N CB 0.774 39.310 38.487 0.081 0.000 0.992 150 N HN 0.309 nan 8.380 nan 0.000 0.460 151 G N 1.236 110.022 108.800 -0.023 0.000 2.220 151 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 151 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 151 G C -0.264 174.624 174.900 -0.020 0.000 0.791 151 G CA -0.105 44.979 45.100 -0.027 0.000 1.197 151 G HN 0.097 nan 8.290 nan 0.000 0.336 152 L N 3.516 124.733 121.223 -0.011 0.000 2.479 152 L HA 0.544 4.884 4.340 -0.000 0.000 0.249 152 L C -1.443 175.307 176.870 -0.200 0.000 1.178 152 L CA -1.955 52.849 54.840 -0.060 0.000 0.811 152 L CB 0.201 42.304 42.059 0.073 0.000 1.187 152 L HN 0.168 nan 8.230 nan 0.000 0.480 153 P HA -0.087 nan 4.420 nan 0.000 0.264 153 P C 0.739 177.901 177.300 -0.229 0.000 1.179 153 P CA -0.070 62.736 63.100 -0.489 0.000 0.763 153 P CB 0.391 31.520 31.700 -0.952 0.000 0.806 154 L N 3.071 124.197 121.223 -0.161 0.000 2.129 154 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 154 L C 1.644 178.473 176.870 -0.068 0.000 1.087 154 L CA 2.272 57.057 54.840 -0.092 0.000 0.757 154 L CB -1.069 40.946 42.059 -0.074 0.000 0.896 154 L HN 0.390 nan 8.230 nan 0.000 0.434 155 E N -1.447 118.709 120.200 -0.073 0.000 2.047 155 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 155 E C 1.945 178.553 176.600 0.013 0.000 0.987 155 E CA 1.178 57.563 56.400 -0.024 0.000 0.799 155 E CB -0.520 29.178 29.700 -0.004 0.000 0.752 155 E HN 0.450 nan 8.360 nan 0.000 0.449 156 Y N 1.685 121.903 120.300 -0.137 0.000 2.145 156 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 156 Y C 2.057 177.934 175.900 -0.038 0.000 1.145 156 Y CA 1.867 59.927 58.100 -0.066 0.000 1.148 156 Y CB -0.169 38.213 38.460 -0.130 0.000 0.981 156 Y HN 0.063 nan 8.280 nan 0.000 0.507 157 Q N -0.300 119.491 119.800 -0.015 0.000 2.135 157 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 157 Q C 1.959 177.897 176.000 -0.104 0.000 0.981 157 Q CA 1.587 57.349 55.803 -0.068 0.000 0.856 157 Q CB -0.143 28.577 28.738 -0.030 0.000 0.902 157 Q HN 0.490 nan 8.270 nan 0.000 0.425 158 E N 0.987 121.139 120.200 -0.081 0.000 2.110 158 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 158 E C 1.745 178.291 176.600 -0.091 0.000 0.988 158 E CA 1.035 57.394 56.400 -0.068 0.000 0.804 158 E CB -0.051 29.623 29.700 -0.043 0.000 0.745 158 E HN 0.346 nan 8.360 nan 0.000 0.458 159 K N 0.483 120.801 120.400 -0.136 0.000 1.985 159 K HA -0.037 4.283 4.320 -0.000 0.000 0.210 159 K C 2.396 178.889 176.600 -0.178 0.000 1.047 159 K CA 0.859 57.054 56.287 -0.153 0.000 0.932 159 K CB -0.335 32.042 32.500 -0.205 0.000 0.716 159 K HN 0.068 nan 8.250 nan 0.000 0.439 160 L N 1.453 122.510 121.223 -0.278 0.000 2.197 160 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 160 L C 2.275 179.071 176.870 -0.122 0.000 1.095 160 L CA 1.387 56.109 54.840 -0.197 0.000 0.764 160 L CB -0.451 41.487 42.059 -0.201 0.000 0.897 160 L HN 0.204 nan 8.230 nan 0.000 0.436 161 K N 0.172 120.509 120.400 -0.106 0.000 2.026 161 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 161 K C 2.028 178.590 176.600 -0.064 0.000 1.048 161 K CA 1.458 57.700 56.287 -0.074 0.000 0.929 161 K CB -0.283 32.182 32.500 -0.059 0.000 0.713 161 K HN 0.285 nan 8.250 nan 0.000 0.439 162 A N 1.375 124.159 122.820 -0.059 0.000 2.235 162 A HA 0.046 4.366 4.320 -0.000 0.000 0.208 162 A C 0.794 178.351 177.584 -0.045 0.000 1.172 162 A CA 0.049 52.061 52.037 -0.042 0.000 0.786 162 A CB -0.624 18.359 19.000 -0.029 0.000 0.804 162 A HN 0.180 nan 8.150 nan 0.000 0.479 163 I N 1.489 122.019 120.570 -0.067 0.000 2.845 163 I HA -0.096 4.074 4.170 -0.000 0.000 0.290 163 I C 0.776 176.839 176.117 -0.090 0.000 1.202 163 I CA 0.285 61.534 61.300 -0.086 0.000 1.406 163 I CB 0.229 38.136 38.000 -0.155 0.000 1.383 163 I HN 0.402 nan 8.210 nan 0.000 0.549 164 E N 10.138 130.303 120.200 -0.060 0.000 2.220 164 E HA 0.168 4.518 4.350 -0.000 0.000 0.272 164 E C -2.142 174.417 176.600 -0.068 0.000 1.099 164 E CA -1.486 54.889 56.400 -0.042 0.000 0.907 164 E CB 0.648 30.344 29.700 -0.007 0.000 1.022 164 E HN 0.315 nan 8.360 nan 0.000 0.428 165 P HA 0.100 nan 4.420 nan 0.000 0.281 165 P C -0.860 176.441 177.300 0.002 0.000 1.281 165 P CA -0.594 62.476 63.100 -0.051 0.000 0.811 165 P CB 0.778 32.459 31.700 -0.031 0.000 1.154 166 N N -0.092 118.630 118.700 0.035 0.000 2.431 166 N HA 0.060 4.800 4.740 -0.000 0.000 0.289 166 N C -0.082 175.480 175.510 0.086 0.000 1.277 166 N CA -0.291 52.800 53.050 0.068 0.000 0.972 166 N CB -0.805 37.738 38.487 0.093 0.000 1.143 166 N HN 0.335 nan 8.380 nan 0.000 0.578 167 D N -3.537 116.923 120.400 0.101 0.000 2.525 167 D HA 0.050 4.690 4.640 -0.000 0.000 0.229 167 D C -0.567 175.804 176.300 0.118 0.000 1.202 167 D CA -0.587 53.465 54.000 0.087 0.000 0.828 167 D CB -0.777 40.056 40.800 0.055 0.000 1.008 167 D HN 0.450 nan 8.370 nan 0.000 0.493 168 Y N 1.883 122.207 120.300 0.040 0.000 2.712 168 Y HA 0.171 4.721 4.550 0.000 0.000 0.333 168 Y C 1.232 177.143 175.900 0.020 0.000 1.225 168 Y CA 0.592 58.715 58.100 0.038 0.000 1.499 168 Y CB 1.007 39.510 38.460 0.072 0.000 1.288 168 Y HN 0.136 nan 8.280 nan 0.000 0.575 169 T N 1.313 115.520 114.554 -0.577 0.000 3.058 169 T HA 0.366 4.716 4.350 -0.000 0.000 0.278 169 T C 0.886 175.195 174.700 -0.652 0.000 0.974 169 T CA 0.088 61.920 62.100 -0.447 0.000 0.893 169 T CB -0.261 68.472 68.868 -0.224 0.000 1.138 169 T HN 0.745 nan 8.240 nan 0.000 0.529 170 G N 1.617 109.590 108.800 -1.379 0.000 2.514 170 G HA2 0.557 4.517 3.960 -0.000 0.000 0.245 170 G HA3 0.557 4.517 3.960 -0.000 0.000 0.245 170 G C -0.422 174.184 174.900 -0.490 0.000 1.488 170 G CA -0.633 43.926 45.100 -0.901 0.000 1.063 170 G HN 0.434 nan 8.290 nan 0.000 0.557 171 K N -1.854 118.462 120.400 -0.139 0.000 2.409 171 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 171 K C -0.663 175.994 176.600 0.095 0.000 1.036 171 K CA -0.795 55.508 56.287 0.028 0.000 0.871 171 K CB 2.364 34.857 32.500 -0.012 0.000 1.374 171 K HN 0.438 nan 8.250 nan 0.000 0.459 172 V N -2.312 117.667 119.914 0.109 0.000 3.164 172 V HA 0.519 4.639 4.120 -0.000 0.000 0.313 172 V C 0.141 176.251 176.094 0.027 0.000 1.188 172 V CA -1.140 61.217 62.300 0.094 0.000 1.058 172 V CB 1.287 33.172 31.823 0.104 0.000 1.110 172 V HN 0.959 nan 8.190 nan 0.000 0.453 173 S N -0.597 115.083 115.700 -0.033 0.000 2.549 173 S HA 0.007 4.477 4.470 -0.000 0.000 0.278 173 S C 0.800 175.393 174.600 -0.012 0.000 1.344 173 S CA 0.847 59.023 58.200 -0.039 0.000 1.025 173 S CB -0.102 63.044 63.200 -0.089 0.000 0.851 173 S HN 0.849 nan 8.310 nan 0.000 0.530 174 E N 1.331 121.527 120.200 -0.006 0.000 2.110 174 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 174 E C 2.101 178.708 176.600 0.012 0.000 0.988 174 E CA 1.559 57.963 56.400 0.006 0.000 0.804 174 E CB -0.166 29.536 29.700 0.003 0.000 0.745 174 E HN 0.808 nan 8.360 nan 0.000 0.458 175 E N 0.722 120.924 120.200 0.004 0.000 2.058 175 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 175 E C 2.220 178.842 176.600 0.037 0.000 0.997 175 E CA 1.054 57.464 56.400 0.016 0.000 0.801 175 E CB -0.200 29.503 29.700 0.005 0.000 0.746 175 E HN 0.297 nan 8.360 nan 0.000 0.450 176 I N 1.385 121.975 120.570 0.033 0.000 2.127 176 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 176 I C 2.456 178.636 176.117 0.105 0.000 1.075 176 I CA 1.050 62.405 61.300 0.091 0.000 1.334 176 I CB -0.345 37.694 38.000 0.065 0.000 1.040 176 I HN 0.038 nan 8.210 nan 0.000 0.405 177 E N 0.878 121.125 120.200 0.078 0.000 2.118 177 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 177 E C 1.758 178.393 176.600 0.059 0.000 0.992 177 E CA 1.316 57.759 56.400 0.073 0.000 0.804 177 E CB -0.379 29.352 29.700 0.052 0.000 0.741 177 E HN 0.523 nan 8.360 nan 0.000 0.458 178 D N 0.468 120.897 120.400 0.049 0.000 2.117 178 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 178 D C 2.100 178.429 176.300 0.048 0.000 0.982 178 D CA 0.546 54.570 54.000 0.041 0.000 0.828 178 D CB -0.178 40.641 40.800 0.033 0.000 0.967 178 D HN 0.232 nan 8.370 nan 0.000 0.464 179 I N 0.771 121.378 120.570 0.061 0.000 2.700 179 I HA -0.186 3.984 4.170 -0.000 0.000 0.261 179 I C 2.141 178.296 176.117 0.064 0.000 1.219 179 I CA 0.619 61.958 61.300 0.065 0.000 1.463 179 I CB -0.055 37.996 38.000 0.084 0.000 1.092 179 I HN -0.016 nan 8.210 nan 0.000 0.452 180 I N 0.256 120.868 120.570 0.069 0.000 2.628 180 I HA -0.107 4.063 4.170 -0.000 0.000 0.255 180 I C 1.767 177.911 176.117 0.045 0.000 1.119 180 I CA 0.617 61.955 61.300 0.063 0.000 1.448 180 I CB -0.166 37.882 38.000 0.081 0.000 1.133 180 I HN -0.006 nan 8.210 nan 0.000 0.438 181 K N 1.567 121.991 120.400 0.041 0.000 2.643 181 K HA -0.074 4.246 4.320 -0.000 0.000 0.193 181 K C 1.058 177.673 176.600 0.025 0.000 1.027 181 K CA 0.566 56.870 56.287 0.030 0.000 1.033 181 K CB -0.077 32.439 32.500 0.027 0.000 0.827 181 K HN 0.323 nan 8.250 nan 0.000 0.500 182 K N -0.088 120.328 120.400 0.027 0.000 2.358 182 K HA 0.083 4.403 4.320 -0.000 0.000 0.197 182 K C 0.749 177.359 176.600 0.017 0.000 1.025 182 K CA -0.163 56.137 56.287 0.022 0.000 1.104 182 K CB 1.192 33.708 32.500 0.025 0.000 0.855 182 K HN 0.117 nan 8.250 nan 0.000 0.531 183 G N 0.000 108.811 108.800 0.018 0.000 5.446 183 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 183 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 183 G CA 0.000 45.107 45.100 0.012 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925