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 2xko_1_B DATA FIRST_RESID 11 DATA SEQUENCE MFRELGSGKL PLQIEQFERG KTIFFPGDPA ERVYLLVKGA VKLSRVYESG DATA SEQUENCE EEITVALLRE NSVFGVLSLL TGQRSDRFYH AVAFTPVQLF SVPIEFMQKA DATA SEQUENCE LIERPELANV MLQGLSSRIL QTEMMIETLA HRDMGSRLVS FLLILCRDFG DATA SEQUENCE IPSPDGITID LKLSHQAIAE AIGSTRVTVT RLLGDLRESK LIAIHKKRIT DATA SEQUENCE VFNPVALSQQ FS 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.374 176.300 0.124 0.000 1.140 11 M CA 0.000 55.374 55.300 0.123 0.000 0.988 11 M CB 0.000 32.734 32.600 0.223 0.000 1.302 12 F N 1.259 121.352 119.950 0.239 0.000 2.802 12 F HA 0.286 4.763 4.527 -0.083 0.000 0.300 12 F C 1.689 177.531 175.800 0.071 0.000 1.168 12 F CA 1.341 59.467 58.000 0.210 0.000 1.433 12 F CB -1.235 37.962 39.000 0.328 0.000 1.115 12 F HN 0.685 nan 8.300 nan 0.000 0.582 13 R N 0.616 121.068 120.500 -0.080 0.000 2.417 13 R HA -0.108 4.182 4.340 -0.083 0.000 0.220 13 R C 2.049 178.220 176.300 -0.215 0.000 1.128 13 R CA 0.917 56.792 56.100 -0.375 0.000 1.048 13 R CB -1.309 28.826 30.300 -0.274 0.000 0.835 13 R HN 0.697 nan 8.270 nan 0.000 0.483 14 E N 1.545 121.685 120.200 -0.101 0.000 2.301 14 E HA -0.205 4.095 4.350 -0.083 0.000 0.202 14 E C 1.759 178.315 176.600 -0.073 0.000 1.017 14 E CA 1.266 57.626 56.400 -0.066 0.000 0.831 14 E CB -0.643 29.044 29.700 -0.023 0.000 0.742 14 E HN 0.458 nan 8.360 nan 0.000 0.491 15 L N -0.477 120.687 121.223 -0.098 0.000 2.093 15 L HA 0.109 4.399 4.340 -0.083 0.000 0.208 15 L C 1.871 178.665 176.870 -0.127 0.000 1.085 15 L CA 0.615 55.402 54.840 -0.088 0.000 0.755 15 L CB -0.343 41.679 42.059 -0.062 0.000 0.904 15 L HN 0.485 nan 8.230 nan 0.000 0.435 16 G N -1.018 107.663 108.800 -0.198 0.000 2.606 16 G HA2 0.352 4.262 3.960 -0.083 0.000 0.252 16 G HA3 0.352 4.262 3.960 -0.083 0.000 0.252 16 G C -0.419 174.400 174.900 -0.136 0.000 1.206 16 G CA 0.383 45.368 45.100 -0.191 0.000 0.861 16 G HN 0.394 nan 8.290 nan 0.000 0.561 17 S N -1.423 114.197 115.700 -0.133 0.000 2.757 17 S HA 0.601 5.021 4.470 -0.083 0.000 0.285 17 S C 1.309 175.833 174.600 -0.126 0.000 1.196 17 S CA 0.203 58.338 58.200 -0.107 0.000 0.856 17 S CB 0.963 64.117 63.200 -0.077 0.000 1.212 17 S HN 1.219 nan 8.310 nan 0.000 0.516 18 G N 0.676 109.416 108.800 -0.101 0.000 2.440 18 G HA2 -0.123 3.787 3.960 -0.083 0.000 0.218 18 G HA3 -0.123 3.787 3.960 -0.083 0.000 0.218 18 G C 0.983 175.799 174.900 -0.140 0.000 1.154 18 G CA 0.912 45.947 45.100 -0.108 0.000 0.767 18 G HN 0.706 nan 8.290 nan 0.000 0.552 19 K N -1.152 119.188 120.400 -0.100 0.000 2.367 19 K HA 0.300 4.570 4.320 -0.083 0.000 0.194 19 K C -0.030 176.519 176.600 -0.085 0.000 1.027 19 K CA -0.292 55.956 56.287 -0.065 0.000 1.075 19 K CB 0.464 32.967 32.500 0.006 0.000 0.845 19 K HN 0.201 nan 8.250 nan 0.000 0.529 20 L N 2.624 123.769 121.223 -0.130 0.000 2.506 20 L HA 0.258 4.548 4.340 -0.083 0.000 0.247 20 L C -2.613 174.121 176.870 -0.226 0.000 1.141 20 L CA -2.161 52.598 54.840 -0.135 0.000 0.973 20 L CB 0.990 43.003 42.059 -0.077 0.000 1.319 20 L HN -0.177 nan 8.230 nan 0.000 0.455 21 P HA 0.137 nan 4.420 nan 0.000 0.225 21 P C -0.453 176.693 177.300 -0.257 0.000 1.813 21 P CA -0.428 62.457 63.100 -0.358 0.000 1.013 21 P CB -0.144 31.223 31.700 -0.555 0.000 1.961 22 L N -0.514 120.586 121.223 -0.204 0.000 2.466 22 L HA 0.496 4.786 4.340 -0.083 0.000 0.257 22 L C 0.179 176.968 176.870 -0.135 0.000 1.189 22 L CA 0.024 54.771 54.840 -0.155 0.000 0.813 22 L CB -0.278 41.677 42.059 -0.173 0.000 1.118 22 L HN 0.093 nan 8.230 nan 0.000 0.471 23 Q N 0.899 120.670 119.800 -0.048 0.000 2.389 23 Q HA 0.639 4.929 4.340 -0.083 0.000 0.277 23 Q C -1.255 174.826 176.000 0.136 0.000 1.082 23 Q CA -0.624 55.183 55.803 0.007 0.000 0.810 23 Q CB 2.773 31.518 28.738 0.012 0.000 1.374 23 Q HN 0.620 nan 8.270 nan 0.000 0.422 24 I N 1.976 122.641 120.570 0.159 0.000 2.428 24 I HA 0.224 4.344 4.170 -0.083 0.000 0.289 24 I C -0.041 176.159 176.117 0.137 0.000 1.019 24 I CA -0.040 61.415 61.300 0.258 0.000 1.351 24 I CB 0.743 38.877 38.000 0.225 0.000 1.412 24 I HN 0.480 nan 8.210 nan 0.000 0.513 25 E N 6.202 126.489 120.200 0.145 0.000 2.266 25 E HA 0.522 4.822 4.350 -0.083 0.000 0.268 25 E C -1.369 175.196 176.600 -0.059 0.000 0.879 25 E CA -0.936 55.457 56.400 -0.011 0.000 0.762 25 E CB 2.428 32.182 29.700 0.090 0.000 1.199 25 E HN 0.512 nan 8.360 nan 0.000 0.422 26 Q N 1.273 120.882 119.800 -0.319 0.000 2.413 26 Q HA 0.638 4.928 4.340 -0.083 0.000 0.276 26 Q C -1.256 174.411 176.000 -0.555 0.000 1.099 26 Q CA -0.754 54.925 55.803 -0.207 0.000 0.814 26 Q CB 2.185 30.867 28.738 -0.093 0.000 1.379 26 Q HN 0.380 nan 8.270 nan 0.000 0.436 27 F N 0.100 120.054 119.950 0.006 0.000 2.574 27 F HA 0.306 4.780 4.527 -0.089 0.000 0.313 27 F C -0.081 175.705 175.800 -0.024 0.000 1.130 27 F CA -1.026 56.967 58.000 -0.011 0.000 0.936 27 F CB 1.907 40.889 39.000 -0.030 0.000 1.219 27 F HN 0.412 nan 8.300 nan 0.000 0.445 28 E N 1.482 121.760 120.200 0.130 0.000 2.408 28 E HA 0.171 4.471 4.350 -0.083 0.000 0.259 28 E C 0.113 176.741 176.600 0.047 0.000 1.110 28 E CA -0.719 55.718 56.400 0.062 0.000 0.929 28 E CB 0.622 30.341 29.700 0.032 0.000 0.971 28 E HN 0.408 nan 8.360 nan 0.000 0.438 29 R N 0.820 121.315 120.500 -0.009 0.000 2.566 29 R HA -0.065 4.225 4.340 -0.083 0.000 0.273 29 R C 0.741 177.005 176.300 -0.060 0.000 0.981 29 R CA 1.330 57.393 56.100 -0.063 0.000 1.091 29 R CB -0.242 29.994 30.300 -0.106 0.000 0.924 29 R HN 0.842 nan 8.270 nan 0.000 0.411 30 G N 2.684 111.430 108.800 -0.091 0.000 2.184 30 G HA2 -0.291 3.619 3.960 -0.083 0.000 0.264 30 G HA3 -0.291 3.619 3.960 -0.083 0.000 0.264 30 G C -0.111 174.759 174.900 -0.050 0.000 0.975 30 G CA 0.590 45.643 45.100 -0.078 0.000 0.642 30 G HN 0.523 nan 8.290 nan 0.000 0.536 31 K N 1.218 121.600 120.400 -0.030 0.000 2.185 31 K HA 0.622 4.892 4.320 -0.083 0.000 0.271 31 K C 0.597 177.102 176.600 -0.159 0.000 1.013 31 K CA 0.061 56.353 56.287 0.010 0.000 0.943 31 K CB 0.724 33.324 32.500 0.166 0.000 0.998 31 K HN 0.070 nan 8.250 nan 0.000 0.468 32 T N 3.635 118.079 114.554 -0.183 0.000 2.832 32 T HA 0.249 4.549 4.350 -0.083 0.000 0.296 32 T C 1.451 175.846 174.700 -0.509 0.000 0.968 32 T CA -0.226 61.603 62.100 -0.452 0.000 1.107 32 T CB 0.377 68.820 68.868 -0.708 0.000 0.916 32 T HN 0.425 nan 8.240 nan 0.000 0.517 33 I N 1.930 122.053 120.570 -0.745 0.000 2.628 33 I HA 0.197 4.317 4.170 -0.083 0.000 0.255 33 I C 0.009 175.938 176.117 -0.313 0.000 1.119 33 I CA 0.519 61.353 61.300 -0.777 0.000 1.448 33 I CB 0.262 37.650 38.000 -1.020 0.000 1.133 33 I HN 0.588 nan 8.210 nan 0.000 0.438 34 F N -1.444 118.341 119.950 -0.275 0.000 2.619 34 F HA 0.621 5.109 4.527 -0.064 0.000 0.308 34 F C -1.213 174.536 175.800 -0.085 0.000 1.097 34 F CA -1.987 55.944 58.000 -0.114 0.000 0.953 34 F CB 0.278 39.284 39.000 0.009 0.000 1.287 34 F HN -0.326 nan 8.300 nan 0.000 0.446 35 F N 1.003 121.181 119.950 0.379 0.000 2.440 35 F HA 0.708 5.182 4.527 -0.088 0.000 0.328 35 F C -2.195 173.726 175.800 0.200 0.000 1.070 35 F CA -2.592 55.546 58.000 0.229 0.000 1.011 35 F CB 0.996 40.036 39.000 0.068 0.000 1.226 35 F HN 0.225 nan 8.300 nan 0.000 0.491 36 P HA 0.178 nan 4.420 nan 0.000 0.265 36 P C 0.556 177.944 177.300 0.147 0.000 1.193 36 P CA 1.186 64.404 63.100 0.196 0.000 0.765 36 P CB 0.522 32.312 31.700 0.150 0.000 0.823 37 G N 2.037 110.897 108.800 0.100 0.000 2.254 37 G HA2 -0.177 3.733 3.960 -0.083 0.000 0.225 37 G HA3 -0.177 3.733 3.960 -0.083 0.000 0.225 37 G C -0.085 174.856 174.900 0.068 0.000 1.003 37 G CA -0.380 44.762 45.100 0.070 0.000 0.622 37 G HN 0.497 nan 8.290 nan 0.000 0.507 38 D N 2.792 123.254 120.400 0.104 0.000 2.414 38 D HA 0.466 5.056 4.640 -0.083 0.000 0.242 38 D C -2.073 174.237 176.300 0.016 0.000 1.129 38 D CA -0.976 53.082 54.000 0.096 0.000 0.885 38 D CB 0.794 41.697 40.800 0.172 0.000 1.198 38 D HN 0.127 nan 8.370 nan 0.000 0.437 39 P HA 0.076 nan 4.420 nan 0.000 0.266 39 P C -0.700 176.563 177.300 -0.062 0.000 1.195 39 P CA -0.082 63.008 63.100 -0.016 0.000 0.768 39 P CB 0.485 32.187 31.700 0.003 0.000 0.838 40 A N 3.471 126.234 122.820 -0.095 0.000 3.118 40 A HA 0.068 4.338 4.320 -0.083 0.000 0.256 40 A C 1.229 178.757 177.584 -0.094 0.000 1.667 40 A CA -0.022 51.927 52.037 -0.147 0.000 1.338 40 A CB -1.027 17.874 19.000 -0.164 0.000 1.127 40 A HN 0.532 nan 8.150 nan 0.000 0.634 41 E N 0.465 120.627 120.200 -0.063 0.000 2.112 41 E HA -0.045 4.255 4.350 -0.083 0.000 0.190 41 E C 0.585 177.141 176.600 -0.074 0.000 0.979 41 E CA 0.682 57.051 56.400 -0.050 0.000 0.814 41 E CB 0.194 29.885 29.700 -0.015 0.000 0.762 41 E HN 0.642 nan 8.360 nan 0.000 0.460 42 R N 0.424 120.863 120.500 -0.102 0.000 2.787 42 R HA 0.476 4.766 4.340 -0.083 0.000 0.271 42 R C -0.804 175.335 176.300 -0.269 0.000 0.993 42 R CA -0.696 55.262 56.100 -0.237 0.000 0.993 42 R CB 2.143 32.178 30.300 -0.441 0.000 1.155 42 R HN -0.143 nan 8.270 nan 0.000 0.486 43 V N 1.384 121.107 119.914 -0.318 0.000 2.732 43 V HA 0.464 4.534 4.120 -0.083 0.000 0.310 43 V C -0.968 174.848 176.094 -0.464 0.000 1.053 43 V CA -0.839 61.321 62.300 -0.232 0.000 0.957 43 V CB 1.261 33.024 31.823 -0.100 0.000 1.018 43 V HN 0.582 nan 8.190 nan 0.000 0.452 44 Y N 2.600 122.715 120.300 -0.308 0.000 2.462 44 Y HA 0.709 5.213 4.550 -0.076 0.000 0.346 44 Y C -0.460 175.288 175.900 -0.252 0.000 0.976 44 Y CA -0.875 56.971 58.100 -0.425 0.000 1.044 44 Y CB 2.074 39.846 38.460 -1.147 0.000 1.230 44 Y HN 0.505 nan 8.280 nan 0.000 0.455 45 L N 4.452 125.727 121.223 0.086 0.000 2.316 45 L HA 0.512 4.802 4.340 -0.083 0.000 0.280 45 L C -1.386 175.563 176.870 0.131 0.000 1.006 45 L CA -0.819 54.100 54.840 0.131 0.000 0.836 45 L CB 0.870 43.022 42.059 0.155 0.000 1.221 45 L HN 0.624 nan 8.230 nan 0.000 0.418 46 L N 5.959 127.324 121.223 0.237 0.000 2.477 46 L HA 0.206 4.496 4.340 -0.083 0.000 0.272 46 L C 0.428 177.302 176.870 0.007 0.000 1.157 46 L CA 0.685 55.636 54.840 0.184 0.000 0.889 46 L CB 1.198 43.383 42.059 0.210 0.000 1.158 46 L HN 0.639 nan 8.230 nan 0.000 0.473 47 V N 4.182 124.035 119.914 -0.102 0.000 2.581 47 V HA 0.152 4.222 4.120 -0.083 0.000 0.240 47 V C 0.505 176.549 176.094 -0.083 0.000 1.054 47 V CA 1.014 63.202 62.300 -0.187 0.000 1.076 47 V CB -0.389 31.166 31.823 -0.446 0.000 0.748 47 V HN 0.890 nan 8.190 nan 0.000 0.474 48 K N -0.451 119.922 120.400 -0.046 0.000 2.501 48 K HA 0.609 4.879 4.320 -0.083 0.000 0.252 48 K C -0.305 176.313 176.600 0.029 0.000 0.934 48 K CA 0.241 56.527 56.287 -0.003 0.000 0.797 48 K CB 2.196 34.692 32.500 -0.007 0.000 1.270 48 K HN 0.461 nan 8.250 nan 0.000 0.431 49 G N 1.007 109.841 108.800 0.056 0.000 2.466 49 G HA2 0.290 4.200 3.960 -0.083 0.000 0.316 49 G HA3 0.290 4.200 3.960 -0.083 0.000 0.316 49 G C -1.392 173.579 174.900 0.119 0.000 1.270 49 G CA -0.499 44.645 45.100 0.073 0.000 0.982 49 G HN 1.169 nan 8.290 nan 0.000 0.506 50 A N -1.219 121.654 122.820 0.088 0.000 2.381 50 A HA 0.799 5.069 4.320 -0.083 0.000 0.299 50 A C -0.565 176.996 177.584 -0.038 0.000 1.049 50 A CA -0.142 51.951 52.037 0.092 0.000 0.715 50 A CB 2.045 21.068 19.000 0.038 0.000 1.222 50 A HN 1.868 nan 8.150 nan 0.000 0.428 51 V N 2.789 122.592 119.914 -0.185 0.000 2.417 51 V HA 0.402 4.472 4.120 -0.083 0.000 0.291 51 V C 0.205 176.048 176.094 -0.419 0.000 1.024 51 V CA -0.578 61.489 62.300 -0.388 0.000 0.861 51 V CB 1.700 33.089 31.823 -0.723 0.000 0.985 51 V HN 0.886 nan 8.190 nan 0.000 0.436 52 K N 5.407 125.563 120.400 -0.406 0.000 2.211 52 K HA 0.611 4.881 4.320 -0.083 0.000 0.275 52 K C -1.212 175.124 176.600 -0.440 0.000 1.024 52 K CA -0.515 55.520 56.287 -0.420 0.000 0.887 52 K CB 0.838 33.113 32.500 -0.375 0.000 1.084 52 K HN 0.602 nan 8.250 nan 0.000 0.463 53 L N 3.813 124.803 121.223 -0.388 0.000 2.296 53 L HA 0.405 4.695 4.340 -0.083 0.000 0.286 53 L C -0.234 176.453 176.870 -0.305 0.000 1.023 53 L CA -0.586 54.050 54.840 -0.340 0.000 0.812 53 L CB 1.676 43.556 42.059 -0.297 0.000 1.223 53 L HN 0.803 nan 8.230 nan 0.000 0.421 54 S N 2.435 118.007 115.700 -0.214 0.000 2.618 54 S HA 0.749 5.169 4.470 -0.083 0.000 0.277 54 S C -0.952 173.624 174.600 -0.040 0.000 1.138 54 S CA -1.049 57.057 58.200 -0.157 0.000 0.844 54 S CB 2.603 65.760 63.200 -0.071 0.000 1.127 54 S HN 0.583 nan 8.310 nan 0.000 0.474 55 R N 0.968 121.432 120.500 -0.059 0.000 2.338 55 R HA 0.690 4.980 4.340 -0.083 0.000 0.317 55 R C -1.569 174.603 176.300 -0.214 0.000 0.968 55 R CA -0.491 55.592 56.100 -0.028 0.000 0.849 55 R CB 1.197 31.443 30.300 -0.090 0.000 1.128 55 R HN 0.641 nan 8.270 nan 0.000 0.448 56 V N 5.999 125.817 119.914 -0.159 0.000 2.394 56 V HA 0.409 4.479 4.120 -0.083 0.000 0.282 56 V C -0.574 175.380 176.094 -0.234 0.000 1.031 56 V CA -0.599 61.625 62.300 -0.126 0.000 0.881 56 V CB 0.776 32.596 31.823 -0.004 0.000 0.982 56 V HN 0.656 nan 8.190 nan 0.000 0.451 57 Y N 1.364 121.706 120.300 0.071 0.000 2.545 57 Y HA 0.397 4.899 4.550 -0.081 0.000 0.324 57 Y C 1.519 177.442 175.900 0.040 0.000 1.220 57 Y CA -0.863 57.270 58.100 0.054 0.000 1.290 57 Y CB 0.766 39.252 38.460 0.043 0.000 1.355 57 Y HN 0.493 nan 8.280 nan 0.000 0.516 58 E N 0.002 120.327 120.200 0.208 0.000 2.204 58 E HA -0.144 4.156 4.350 -0.083 0.000 0.195 58 E C 2.031 178.686 176.600 0.091 0.000 0.990 58 E CA 1.434 57.901 56.400 0.111 0.000 0.821 58 E CB -0.446 29.305 29.700 0.085 0.000 0.750 58 E HN 0.713 nan 8.360 nan 0.000 0.477 59 S N -0.471 115.293 115.700 0.106 0.000 2.419 59 S HA -0.099 4.321 4.470 -0.083 0.000 0.235 59 S C 1.815 176.459 174.600 0.074 0.000 1.019 59 S CA 1.312 59.557 58.200 0.075 0.000 0.982 59 S CB -0.343 62.898 63.200 0.068 0.000 0.789 59 S HN 0.366 nan 8.310 nan 0.000 0.490 60 G N 0.612 109.469 108.800 0.094 0.000 2.175 60 G HA2 -0.238 3.672 3.960 -0.083 0.000 0.244 60 G HA3 -0.238 3.672 3.960 -0.083 0.000 0.244 60 G C -0.230 174.730 174.900 0.101 0.000 0.982 60 G CA 0.096 45.245 45.100 0.081 0.000 0.641 60 G HN 0.612 nan 8.290 nan 0.000 0.527 61 E N 0.765 121.046 120.200 0.135 0.000 2.376 61 E HA 0.403 4.703 4.350 -0.083 0.000 0.266 61 E C 0.047 176.774 176.600 0.210 0.000 1.009 61 E CA 0.206 56.700 56.400 0.157 0.000 0.902 61 E CB 0.858 30.646 29.700 0.147 0.000 0.972 61 E HN 0.472 nan 8.360 nan 0.000 0.439 62 E N 2.698 122.986 120.200 0.146 0.000 2.199 62 E HA 0.317 4.617 4.350 -0.083 0.000 0.269 62 E C -1.092 175.571 176.600 0.104 0.000 0.899 62 E CA -0.697 55.769 56.400 0.108 0.000 0.772 62 E CB 0.916 30.664 29.700 0.080 0.000 1.155 62 E HN 0.246 nan 8.360 nan 0.000 0.408 63 I N 3.168 123.788 120.570 0.084 0.000 2.406 63 I HA 0.211 4.331 4.170 -0.083 0.000 0.290 63 I C -0.192 175.897 176.117 -0.047 0.000 0.999 63 I CA -0.586 60.748 61.300 0.056 0.000 1.124 63 I CB 1.679 39.784 38.000 0.174 0.000 1.289 63 I HN 0.507 nan 8.210 nan 0.000 0.441 64 T N 6.010 120.508 114.554 -0.092 0.000 2.761 64 T HA 0.250 4.550 4.350 -0.083 0.000 0.296 64 T C 1.312 175.907 174.700 -0.175 0.000 0.934 64 T CA -0.128 61.877 62.100 -0.158 0.000 1.091 64 T CB 1.591 70.351 68.868 -0.180 0.000 0.896 64 T HN 0.362 nan 8.240 nan 0.000 0.515 65 V N 2.262 122.030 119.914 -0.243 0.000 3.125 65 V HA 0.448 4.518 4.120 -0.083 0.000 0.249 65 V C 0.836 176.814 176.094 -0.193 0.000 1.113 65 V CA 0.902 63.048 62.300 -0.258 0.000 1.106 65 V CB 0.071 31.581 31.823 -0.522 0.000 0.768 65 V HN 1.013 nan 8.190 nan 0.000 0.468 66 A N -0.403 122.294 122.820 -0.206 0.000 2.589 66 A HA 0.667 4.937 4.320 -0.083 0.000 0.296 66 A C -1.557 175.915 177.584 -0.186 0.000 1.062 66 A CA -0.288 51.659 52.037 -0.149 0.000 0.686 66 A CB 1.477 20.395 19.000 -0.137 0.000 1.282 66 A HN 0.065 nan 8.150 nan 0.000 0.404 67 L N 3.222 124.376 121.223 -0.114 0.000 2.353 67 L HA 0.486 4.776 4.340 -0.083 0.000 0.270 67 L C -1.312 175.563 176.870 0.009 0.000 1.003 67 L CA -0.490 54.271 54.840 -0.130 0.000 0.862 67 L CB 0.760 42.764 42.059 -0.092 0.000 1.221 67 L HN 0.713 nan 8.230 nan 0.000 0.430 68 L N 4.786 125.969 121.223 -0.067 0.000 2.307 68 L HA 0.512 4.802 4.340 -0.083 0.000 0.282 68 L C 0.392 177.303 176.870 0.069 0.000 1.051 68 L CA -0.624 54.185 54.840 -0.053 0.000 0.804 68 L CB 1.509 43.446 42.059 -0.204 0.000 1.197 68 L HN 0.633 nan 8.230 nan 0.000 0.431 69 R N 1.182 121.651 120.500 -0.053 0.000 2.608 69 R HA 0.402 4.692 4.340 -0.083 0.000 0.255 69 R C -0.436 175.836 176.300 -0.046 0.000 1.086 69 R CA -0.920 55.110 56.100 -0.116 0.000 1.125 69 R CB 0.646 30.648 30.300 -0.497 0.000 1.193 69 R HN 0.645 nan 8.270 nan 0.000 0.553 70 E N 1.018 121.198 120.200 -0.033 0.000 2.467 70 E HA -0.143 4.157 4.350 -0.083 0.000 0.264 70 E C -0.626 175.962 176.600 -0.020 0.000 1.020 70 E CA -0.251 56.141 56.400 -0.014 0.000 0.945 70 E CB 0.064 29.755 29.700 -0.016 0.000 0.942 70 E HN 0.714 nan 8.360 nan 0.000 0.449 71 N N 0.120 118.823 118.700 0.004 0.000 2.741 71 N HA -0.164 4.526 4.740 -0.083 0.000 0.250 71 N C -1.211 174.326 175.510 0.046 0.000 1.115 71 N CA 1.272 54.336 53.050 0.023 0.000 0.724 71 N CB -1.706 36.785 38.487 0.008 0.000 1.090 71 N HN 0.450 nan 8.380 nan 0.000 0.558 72 S N 0.200 115.945 115.700 0.075 0.000 2.499 72 S HA 0.483 4.903 4.470 -0.083 0.000 0.279 72 S C 0.691 175.422 174.600 0.218 0.000 1.219 72 S CA -0.704 57.566 58.200 0.117 0.000 1.062 72 S CB 2.485 65.740 63.200 0.093 0.000 0.978 72 S HN 0.089 nan 8.310 nan 0.000 0.489 73 V N 5.313 125.340 119.914 0.189 0.000 2.498 73 V HA 0.567 4.637 4.120 -0.083 0.000 0.279 73 V C -0.249 176.033 176.094 0.312 0.000 1.048 73 V CA -0.164 62.256 62.300 0.199 0.000 0.967 73 V CB -0.157 31.738 31.823 0.121 0.000 0.988 73 V HN 0.797 nan 8.190 nan 0.000 0.473 74 F N 1.056 121.102 119.950 0.161 0.000 2.715 74 F HA 0.856 5.339 4.527 -0.073 0.000 0.318 74 F C 0.608 176.598 175.800 0.317 0.000 1.141 74 F CA -0.692 57.415 58.000 0.178 0.000 0.950 74 F CB 1.398 40.456 39.000 0.097 0.000 1.374 74 F HN 0.767 nan 8.300 nan 0.000 0.477 75 G N 0.448 109.511 108.800 0.438 0.000 2.160 75 G HA2 -0.169 3.741 3.960 -0.083 0.000 0.244 75 G HA3 -0.169 3.741 3.960 -0.083 0.000 0.244 75 G C 0.495 175.461 174.900 0.111 0.000 1.022 75 G CA 0.629 45.903 45.100 0.291 0.000 0.741 75 G HN 1.908 nan 8.290 nan 0.000 0.508 76 V N -2.118 117.875 119.914 0.132 0.000 2.867 76 V HA -0.016 4.054 4.120 -0.083 0.000 0.260 76 V C 2.587 178.703 176.094 0.035 0.000 1.099 76 V CA 2.048 64.396 62.300 0.079 0.000 1.122 76 V CB -0.461 31.424 31.823 0.104 0.000 0.708 76 V HN 0.841 nan 8.190 nan 0.000 0.490 77 L N 2.768 123.991 121.223 0.000 0.000 2.129 77 L HA -0.188 4.102 4.340 -0.083 0.000 0.212 77 L C 2.768 179.616 176.870 -0.037 0.000 1.087 77 L CA 2.566 57.389 54.840 -0.029 0.000 0.757 77 L CB -0.898 41.081 42.059 -0.133 0.000 0.896 77 L HN 0.664 nan 8.230 nan 0.000 0.434 78 S N -0.853 114.812 115.700 -0.058 0.000 2.402 78 S HA -0.226 4.194 4.470 -0.083 0.000 0.233 78 S C 1.866 176.447 174.600 -0.032 0.000 1.030 78 S CA 1.607 59.773 58.200 -0.056 0.000 1.003 78 S CB -1.048 62.111 63.200 -0.068 0.000 0.813 78 S HN 0.442 nan 8.310 nan 0.000 0.477 79 L N 0.573 121.789 121.223 -0.012 0.000 2.362 79 L HA 0.182 4.472 4.340 -0.083 0.000 0.219 79 L C 2.232 179.103 176.870 0.001 0.000 1.134 79 L CA 1.022 55.861 54.840 -0.003 0.000 0.807 79 L CB -0.585 41.481 42.059 0.012 0.000 0.927 79 L HN 0.341 nan 8.230 nan 0.000 0.447 80 L N -1.951 119.275 121.223 0.005 0.000 2.286 80 L HA 0.038 4.328 4.340 -0.083 0.000 0.203 80 L C 2.176 179.047 176.870 0.002 0.000 1.068 80 L CA 1.214 56.061 54.840 0.011 0.000 0.811 80 L CB -0.289 41.786 42.059 0.027 0.000 0.989 80 L HN 0.367 nan 8.230 nan 0.000 0.467 81 T N -4.223 110.329 114.554 -0.005 0.000 2.964 81 T HA 0.436 4.736 4.350 -0.083 0.000 0.249 81 T C 1.077 175.762 174.700 -0.025 0.000 1.000 81 T CA 0.382 62.476 62.100 -0.009 0.000 0.992 81 T CB 0.712 69.580 68.868 -0.000 0.000 1.087 81 T HN 0.375 nan 8.240 nan 0.000 0.489 82 G N 1.989 110.768 108.800 -0.036 0.000 2.698 82 G HA2 -0.335 3.575 3.960 -0.083 0.000 0.233 82 G HA3 -0.335 3.575 3.960 -0.083 0.000 0.233 82 G C 0.541 175.410 174.900 -0.051 0.000 1.352 82 G CA 0.331 45.402 45.100 -0.049 0.000 0.879 82 G HN 0.637 nan 8.290 nan 0.000 0.567 83 Q N 0.106 119.874 119.800 -0.053 0.000 2.376 83 Q HA -0.145 4.145 4.340 -0.083 0.000 0.211 83 Q C 2.498 178.479 176.000 -0.032 0.000 0.986 83 Q CA 1.981 57.758 55.803 -0.044 0.000 0.886 83 Q CB -0.156 28.555 28.738 -0.045 0.000 0.927 83 Q HN 0.709 nan 8.270 nan 0.000 0.457 84 R N 0.167 120.649 120.500 -0.029 0.000 2.062 84 R HA 0.049 4.339 4.340 -0.083 0.000 0.229 84 R C 0.974 177.266 176.300 -0.013 0.000 1.128 84 R CA 0.868 56.957 56.100 -0.019 0.000 0.960 84 R CB -0.191 30.099 30.300 -0.018 0.000 0.855 84 R HN 0.053 nan 8.270 nan 0.000 0.432 85 S N 0.832 116.524 115.700 -0.014 0.000 2.632 85 S HA 0.140 4.560 4.470 -0.083 0.000 0.267 85 S C -0.252 174.340 174.600 -0.014 0.000 1.276 85 S CA -0.605 57.594 58.200 -0.001 0.000 0.998 85 S CB 0.927 64.136 63.200 0.014 0.000 0.953 85 S HN 0.086 nan 8.310 nan 0.000 0.547 86 D N 1.069 121.475 120.400 0.009 0.000 2.198 86 D HA 0.306 4.896 4.640 -0.083 0.000 0.247 86 D C -0.016 176.261 176.300 -0.039 0.000 1.010 86 D CA -0.620 53.377 54.000 -0.004 0.000 0.880 86 D CB 0.724 41.543 40.800 0.032 0.000 1.209 86 D HN 0.205 nan 8.370 nan 0.000 0.451 87 R N 1.014 121.434 120.500 -0.134 0.000 2.643 87 R HA 0.145 4.435 4.340 -0.083 0.000 0.270 87 R C 0.624 176.837 176.300 -0.144 0.000 1.061 87 R CA 0.067 55.982 56.100 -0.309 0.000 1.107 87 R CB 0.055 30.185 30.300 -0.284 0.000 0.999 87 R HN 0.567 nan 8.270 nan 0.000 0.460 88 F N -1.700 118.162 119.950 -0.147 0.000 2.767 88 F HA 0.354 4.832 4.527 -0.082 0.000 0.323 88 F C -0.313 175.441 175.800 -0.077 0.000 1.091 88 F CA -1.009 56.898 58.000 -0.155 0.000 1.192 88 F CB 0.096 38.941 39.000 -0.259 0.000 1.056 88 F HN 0.132 nan 8.300 nan 0.000 0.571 89 Y N 1.120 121.412 120.300 -0.013 0.000 2.420 89 Y HA 0.353 4.855 4.550 -0.081 0.000 0.334 89 Y C 0.130 176.198 175.900 0.281 0.000 1.094 89 Y CA -2.282 55.902 58.100 0.139 0.000 1.126 89 Y CB 0.257 38.778 38.460 0.101 0.000 1.217 89 Y HN 0.070 nan 8.280 nan 0.000 0.462 90 H N 1.510 120.722 119.070 0.236 0.000 2.668 90 H HA 0.605 5.110 4.556 -0.086 0.000 0.303 90 H C -0.868 174.339 175.328 -0.202 0.000 1.074 90 H CA -0.667 55.407 56.048 0.042 0.000 1.406 90 H CB 0.596 30.370 29.762 0.020 0.000 1.442 90 H HN 0.823 nan 8.280 nan 0.000 0.482 91 A N 5.891 128.356 122.820 -0.592 0.000 2.249 91 A HA 0.428 4.698 4.320 -0.083 0.000 0.314 91 A C -0.404 176.608 177.584 -0.953 0.000 1.290 91 A CA -0.542 50.898 52.037 -0.994 0.000 0.893 91 A CB 0.279 18.197 19.000 -1.803 0.000 1.165 91 A HN 0.544 nan 8.150 nan 0.000 0.530 92 V N 0.244 119.670 119.914 -0.813 0.000 2.823 92 V HA 0.897 4.967 4.120 -0.083 0.000 0.312 92 V C 0.176 175.991 176.094 -0.465 0.000 1.072 92 V CA -0.520 61.377 62.300 -0.672 0.000 0.937 92 V CB 1.538 32.992 31.823 -0.616 0.000 1.013 92 V HN 1.516 nan 8.190 nan 0.000 0.430 93 A N 3.352 125.945 122.820 -0.379 0.000 2.410 93 A HA 0.502 4.772 4.320 -0.083 0.000 0.292 93 A C 0.374 177.899 177.584 -0.100 0.000 1.232 93 A CA -0.228 51.674 52.037 -0.225 0.000 0.893 93 A CB -0.490 18.422 19.000 -0.147 0.000 1.131 93 A HN 1.183 nan 8.150 nan 0.000 0.530 94 F N 3.012 122.820 119.950 -0.237 0.000 2.187 94 F HA -0.026 4.451 4.527 -0.084 0.000 0.295 94 F C 1.748 177.452 175.800 -0.160 0.000 1.091 94 F CA 1.816 59.692 58.000 -0.206 0.000 1.308 94 F CB 0.260 39.118 39.000 -0.236 0.000 1.030 94 F HN 0.575 nan 8.300 nan 0.000 0.487 95 T N -1.821 112.694 114.554 -0.065 0.000 2.922 95 T HA 0.462 4.761 4.350 -0.083 0.000 0.281 95 T C -2.687 171.983 174.700 -0.051 0.000 1.005 95 T CA -2.359 59.675 62.100 -0.110 0.000 0.982 95 T CB 1.210 70.043 68.868 -0.058 0.000 1.158 95 T HN -0.280 nan 8.240 nan 0.000 0.566 96 P HA 0.293 nan 4.420 nan 0.000 0.264 96 P C -1.035 176.288 177.300 0.037 0.000 1.179 96 P CA -0.183 62.925 63.100 0.012 0.000 0.763 96 P CB 0.359 32.061 31.700 0.003 0.000 0.806 97 V N 4.068 124.036 119.914 0.090 0.000 2.841 97 V HA 0.336 4.406 4.120 -0.083 0.000 0.310 97 V C -0.351 175.835 176.094 0.153 0.000 1.090 97 V CA -0.481 61.884 62.300 0.110 0.000 0.930 97 V CB 2.227 34.109 31.823 0.098 0.000 1.014 97 V HN 0.454 nan 8.190 nan 0.000 0.425 98 Q N 4.872 124.728 119.800 0.093 0.000 2.356 98 Q HA 0.796 5.086 4.340 -0.083 0.000 0.270 98 Q C -1.398 174.611 176.000 0.015 0.000 1.058 98 Q CA -0.617 55.223 55.803 0.062 0.000 0.802 98 Q CB 2.876 31.610 28.738 -0.007 0.000 1.303 98 Q HN 0.650 nan 8.270 nan 0.000 0.444 99 L N -1.678 119.573 121.223 0.047 0.000 2.600 99 L HA 0.638 4.928 4.340 -0.083 0.000 0.257 99 L C -1.742 175.167 176.870 0.065 0.000 1.048 99 L CA -0.896 53.933 54.840 -0.018 0.000 0.869 99 L CB 1.227 43.417 42.059 0.219 0.000 1.482 99 L HN 0.452 nan 8.230 nan 0.000 0.408 100 F N 0.221 120.253 119.950 0.136 0.000 2.443 100 F HA 0.717 5.191 4.527 -0.087 0.000 0.335 100 F C 0.624 176.438 175.800 0.024 0.000 1.104 100 F CA -0.811 57.230 58.000 0.067 0.000 1.013 100 F CB 1.983 41.001 39.000 0.030 0.000 1.136 100 F HN 0.472 nan 8.300 nan 0.000 0.470 101 S N 1.538 117.338 115.700 0.168 0.000 2.501 101 S HA 0.778 5.198 4.470 -0.083 0.000 0.301 101 S C -1.185 173.364 174.600 -0.086 0.000 1.096 101 S CA -0.698 57.441 58.200 -0.102 0.000 1.063 101 S CB 2.130 65.287 63.200 -0.072 0.000 1.042 101 S HN 0.474 nan 8.310 nan 0.000 0.494 102 V N 4.667 124.487 119.914 -0.156 0.000 2.777 102 V HA 0.527 4.597 4.120 -0.083 0.000 0.306 102 V C -2.750 173.324 176.094 -0.034 0.000 1.112 102 V CA -2.335 59.931 62.300 -0.056 0.000 0.917 102 V CB 2.405 34.219 31.823 -0.016 0.000 1.018 102 V HN 0.629 nan 8.190 nan 0.000 0.426 103 P HA 0.214 nan 4.420 nan 0.000 0.268 103 P C 0.880 178.214 177.300 0.057 0.000 1.204 103 P CA 0.241 63.386 63.100 0.076 0.000 0.768 103 P CB 0.661 32.468 31.700 0.178 0.000 0.842 104 I N 3.094 123.638 120.570 -0.043 0.000 2.546 104 I HA -0.187 3.933 4.170 -0.083 0.000 0.255 104 I C 1.904 177.975 176.117 -0.076 0.000 1.163 104 I CA 1.166 62.439 61.300 -0.046 0.000 1.457 104 I CB -0.113 37.852 38.000 -0.058 0.000 1.092 104 I HN 0.485 nan 8.210 nan 0.000 0.434 105 E N 0.418 120.507 120.200 -0.186 0.000 2.209 105 E HA -0.268 4.032 4.350 -0.083 0.000 0.196 105 E C 1.764 178.215 176.600 -0.248 0.000 0.993 105 E CA 1.339 57.580 56.400 -0.265 0.000 0.819 105 E CB -0.722 28.733 29.700 -0.409 0.000 0.745 105 E HN 0.416 nan 8.360 nan 0.000 0.477 106 F N 0.873 120.801 119.950 -0.035 0.000 2.699 106 F HA 0.072 4.585 4.527 -0.023 0.000 0.298 106 F C 2.271 178.052 175.800 -0.031 0.000 1.154 106 F CA 0.608 58.588 58.000 -0.034 0.000 1.457 106 F CB -0.229 38.747 39.000 -0.040 0.000 1.106 106 F HN -0.016 nan 8.300 nan 0.000 0.585 107 M N -0.510 119.148 119.600 0.097 0.000 2.156 107 M HA -0.202 4.228 4.480 -0.083 0.000 0.264 107 M C 2.407 178.730 176.300 0.038 0.000 1.067 107 M CA 1.332 56.666 55.300 0.057 0.000 1.131 107 M CB -0.985 31.631 32.600 0.027 0.000 1.368 107 M HN 0.267 nan 8.290 nan 0.000 0.416 108 Q N 1.108 120.920 119.800 0.020 0.000 1.998 108 Q HA -0.245 4.045 4.340 -0.083 0.000 0.209 108 Q C 1.825 177.839 176.000 0.023 0.000 1.002 108 Q CA 1.984 57.794 55.803 0.013 0.000 0.858 108 Q CB -0.125 28.611 28.738 -0.002 0.000 0.932 108 Q HN 0.433 nan 8.270 nan 0.000 0.416 109 K N -0.424 119.999 120.400 0.038 0.000 2.211 109 K HA -0.062 4.208 4.320 -0.083 0.000 0.203 109 K C 2.033 178.657 176.600 0.039 0.000 1.050 109 K CA 0.647 56.958 56.287 0.041 0.000 0.945 109 K CB -0.054 32.481 32.500 0.059 0.000 0.732 109 K HN 0.302 nan 8.250 nan 0.000 0.451 110 A N 1.752 124.601 122.820 0.049 0.000 1.845 110 A HA -0.156 4.114 4.320 -0.083 0.000 0.215 110 A C 2.089 179.684 177.584 0.018 0.000 1.195 110 A CA 1.225 53.280 52.037 0.030 0.000 0.616 110 A CB -0.682 18.339 19.000 0.035 0.000 0.832 110 A HN 0.138 nan 8.150 nan 0.000 0.443 111 L N -0.510 120.725 121.223 0.020 0.000 2.042 111 L HA -0.201 4.089 4.340 -0.083 0.000 0.210 111 L C 2.552 179.429 176.870 0.011 0.000 1.076 111 L CA 1.452 56.300 54.840 0.014 0.000 0.749 111 L CB -0.782 41.286 42.059 0.015 0.000 0.893 111 L HN 0.386 nan 8.230 nan 0.000 0.432 112 I N -0.125 120.452 120.570 0.012 0.000 2.248 112 I HA -0.305 3.815 4.170 -0.083 0.000 0.248 112 I C 2.509 178.631 176.117 0.007 0.000 1.107 112 I CA 1.353 62.659 61.300 0.009 0.000 1.373 112 I CB -0.123 37.883 38.000 0.010 0.000 1.055 112 I HN 0.300 nan 8.210 nan 0.000 0.418 113 E N 0.749 120.953 120.200 0.007 0.000 2.075 113 E HA 0.034 4.334 4.350 -0.083 0.000 0.190 113 E C 0.674 177.275 176.600 0.001 0.000 0.969 113 E CA 0.713 57.115 56.400 0.003 0.000 0.815 113 E CB 0.346 30.047 29.700 0.001 0.000 0.776 113 E HN 0.207 nan 8.360 nan 0.000 0.457 114 R N 0.311 120.811 120.500 0.001 0.000 2.477 114 R HA 0.221 4.511 4.340 -0.083 0.000 0.285 114 R C -2.170 174.132 176.300 0.005 0.000 1.415 114 R CA -1.448 54.653 56.100 0.001 0.000 1.446 114 R CB 1.190 31.488 30.300 -0.003 0.000 1.110 114 R HN 0.082 nan 8.270 nan 0.000 0.590 115 P HA -0.153 nan 4.420 nan 0.000 0.225 115 P C 0.818 178.123 177.300 0.009 0.000 1.148 115 P CA 0.823 63.928 63.100 0.008 0.000 0.779 115 P CB 0.348 32.052 31.700 0.007 0.000 0.780 116 E N -0.176 120.029 120.200 0.008 0.000 2.273 116 E HA -0.169 4.131 4.350 -0.083 0.000 0.198 116 E C 1.676 178.284 176.600 0.013 0.000 1.002 116 E CA 0.680 57.086 56.400 0.010 0.000 0.828 116 E CB -0.626 29.079 29.700 0.008 0.000 0.747 116 E HN 0.227 nan 8.360 nan 0.000 0.491 117 L N -0.416 120.815 121.223 0.012 0.000 2.141 117 L HA -0.130 4.160 4.340 -0.083 0.000 0.209 117 L C 2.435 179.317 176.870 0.019 0.000 1.094 117 L CA 0.810 55.660 54.840 0.016 0.000 0.763 117 L CB -0.321 41.746 42.059 0.013 0.000 0.908 117 L HN 0.194 nan 8.230 nan 0.000 0.437 118 A N 0.280 123.110 122.820 0.017 0.000 1.855 118 A HA -0.182 4.088 4.320 -0.083 0.000 0.215 118 A C 2.088 179.683 177.584 0.019 0.000 1.191 118 A CA 1.603 53.650 52.037 0.017 0.000 0.613 118 A CB -0.519 18.490 19.000 0.014 0.000 0.829 118 A HN 0.396 nan 8.150 nan 0.000 0.442 119 N N 0.419 119.129 118.700 0.017 0.000 2.043 119 N HA -0.151 4.539 4.740 -0.083 0.000 0.193 119 N C 1.820 177.342 175.510 0.021 0.000 1.037 119 N CA 1.849 54.910 53.050 0.017 0.000 0.851 119 N CB -0.703 37.793 38.487 0.014 0.000 1.027 119 N HN 0.255 nan 8.380 nan 0.000 0.422 120 V N 1.479 121.406 119.914 0.022 0.000 2.324 120 V HA -0.246 3.824 4.120 -0.083 0.000 0.250 120 V C 2.417 178.531 176.094 0.032 0.000 1.060 120 V CA 1.605 63.921 62.300 0.027 0.000 1.042 120 V CB -0.472 31.369 31.823 0.031 0.000 0.650 120 V HN 0.218 nan 8.190 nan 0.000 0.450 121 M N -0.493 119.126 119.600 0.031 0.000 2.099 121 M HA -0.043 4.387 4.480 -0.083 0.000 0.262 121 M C 1.939 178.260 176.300 0.035 0.000 1.067 121 M CA 1.780 57.101 55.300 0.035 0.000 1.124 121 M CB -0.515 32.104 32.600 0.031 0.000 1.353 121 M HN 0.186 nan 8.290 nan 0.000 0.410 122 L N -0.571 120.669 121.223 0.029 0.000 2.079 122 L HA -0.289 4.001 4.340 -0.083 0.000 0.210 122 L C 2.419 179.306 176.870 0.028 0.000 1.081 122 L CA 1.519 56.375 54.840 0.027 0.000 0.752 122 L CB -0.805 41.267 42.059 0.022 0.000 0.896 122 L HN 0.449 nan 8.230 nan 0.000 0.433 123 Q N -0.549 119.267 119.800 0.026 0.000 2.046 123 Q HA -0.140 4.150 4.340 -0.083 0.000 0.200 123 Q C 2.301 178.318 176.000 0.028 0.000 0.975 123 Q CA 1.458 57.275 55.803 0.024 0.000 0.836 123 Q CB -0.383 28.367 28.738 0.021 0.000 0.896 123 Q HN 0.598 nan 8.270 nan 0.000 0.428 124 G N 0.803 109.624 108.800 0.036 0.000 2.422 124 G HA2 -0.202 3.708 3.960 -0.083 0.000 0.218 124 G HA3 -0.202 3.708 3.960 -0.083 0.000 0.218 124 G C 1.390 176.321 174.900 0.051 0.000 1.146 124 G CA 0.470 45.596 45.100 0.044 0.000 0.769 124 G HN 0.154 nan 8.290 nan 0.000 0.547 125 L N 0.554 121.807 121.223 0.050 0.000 2.109 125 L HA -0.020 4.270 4.340 -0.083 0.000 0.207 125 L C 3.152 180.050 176.870 0.046 0.000 1.086 125 L CA 0.908 55.781 54.840 0.055 0.000 0.760 125 L CB -0.407 41.684 42.059 0.052 0.000 0.910 125 L HN 0.169 nan 8.230 nan 0.000 0.437 126 S N -0.454 115.268 115.700 0.036 0.000 2.370 126 S HA -0.225 4.195 4.470 -0.083 0.000 0.226 126 S C 2.216 176.831 174.600 0.026 0.000 1.033 126 S CA 1.764 59.982 58.200 0.029 0.000 1.011 126 S CB -0.235 62.979 63.200 0.023 0.000 0.852 126 S HN 0.435 nan 8.310 nan 0.000 0.457 127 S N 1.408 117.123 115.700 0.024 0.000 2.356 127 S HA -0.125 4.295 4.470 -0.083 0.000 0.223 127 S C 2.072 176.684 174.600 0.020 0.000 1.032 127 S CA 0.799 59.008 58.200 0.016 0.000 1.005 127 S CB -0.236 62.971 63.200 0.011 0.000 0.867 127 S HN 0.303 nan 8.310 nan 0.000 0.449 128 R N 0.989 121.510 120.500 0.035 0.000 2.113 128 R HA -0.073 4.217 4.340 -0.083 0.000 0.244 128 R C 2.276 178.600 176.300 0.040 0.000 1.142 128 R CA 1.671 57.798 56.100 0.044 0.000 0.953 128 R CB -1.399 28.944 30.300 0.071 0.000 0.860 128 R HN 0.544 nan 8.270 nan 0.000 0.438 129 I N 0.877 121.472 120.570 0.041 0.000 2.127 129 I HA -0.305 3.815 4.170 -0.083 0.000 0.241 129 I C 2.391 178.526 176.117 0.029 0.000 1.075 129 I CA 1.359 62.683 61.300 0.039 0.000 1.334 129 I CB -0.360 37.663 38.000 0.038 0.000 1.040 129 I HN 0.079 nan 8.210 nan 0.000 0.405 130 L N -0.071 121.165 121.223 0.022 0.000 2.083 130 L HA -0.235 4.055 4.340 -0.083 0.000 0.209 130 L C 2.649 179.525 176.870 0.011 0.000 1.083 130 L CA 1.368 56.217 54.840 0.014 0.000 0.752 130 L CB -0.603 41.461 42.059 0.008 0.000 0.899 130 L HN 0.326 nan 8.230 nan 0.000 0.433 131 Q N -0.631 119.173 119.800 0.007 0.000 2.046 131 Q HA -0.158 4.132 4.340 -0.083 0.000 0.200 131 Q C 2.210 178.218 176.000 0.015 0.000 0.975 131 Q CA 2.007 57.810 55.803 0.001 0.000 0.836 131 Q CB -0.291 28.441 28.738 -0.009 0.000 0.896 131 Q HN 0.465 nan 8.270 nan 0.000 0.428 132 T N 1.226 115.793 114.554 0.022 0.000 2.788 132 T HA -0.152 4.148 4.350 -0.083 0.000 0.268 132 T C 1.459 176.177 174.700 0.030 0.000 1.044 132 T CA 1.297 63.413 62.100 0.027 0.000 1.139 132 T CB -0.162 68.728 68.868 0.036 0.000 0.867 132 T HN 0.325 nan 8.240 nan 0.000 0.454 133 E N 0.705 120.922 120.200 0.029 0.000 2.153 133 E HA -0.043 4.257 4.350 -0.083 0.000 0.194 133 E C 2.139 178.757 176.600 0.030 0.000 0.988 133 E CA 0.924 57.340 56.400 0.028 0.000 0.811 133 E CB -0.226 29.489 29.700 0.025 0.000 0.746 133 E HN 0.493 nan 8.360 nan 0.000 0.466 134 M N -0.218 119.399 119.600 0.029 0.000 2.229 134 M HA -0.114 4.316 4.480 -0.083 0.000 0.264 134 M C 2.135 178.468 176.300 0.055 0.000 1.063 134 M CA 0.894 56.215 55.300 0.035 0.000 1.114 134 M CB 0.034 32.645 32.600 0.018 0.000 1.387 134 M HN 0.139 nan 8.290 nan 0.000 0.420 135 M N -0.007 119.626 119.600 0.055 0.000 2.175 135 M HA -0.124 4.306 4.480 -0.083 0.000 0.264 135 M C 2.120 178.452 176.300 0.053 0.000 1.063 135 M CA 1.664 57.003 55.300 0.066 0.000 1.119 135 M CB -0.978 31.652 32.600 0.049 0.000 1.377 135 M HN 0.294 nan 8.290 nan 0.000 0.415 136 I N 0.125 120.719 120.570 0.040 0.000 2.163 136 I HA -0.331 3.789 4.170 -0.083 0.000 0.243 136 I C 2.235 178.375 176.117 0.038 0.000 1.085 136 I CA 1.443 62.762 61.300 0.033 0.000 1.347 136 I CB -0.439 37.577 38.000 0.026 0.000 1.044 136 I HN 0.377 nan 8.210 nan 0.000 0.408 137 E N 0.182 120.411 120.200 0.047 0.000 2.070 137 E HA -0.223 4.077 4.350 -0.083 0.000 0.197 137 E C 2.144 178.831 176.600 0.145 0.000 1.004 137 E CA 2.020 58.453 56.400 0.055 0.000 0.805 137 E CB -0.226 29.523 29.700 0.080 0.000 0.744 137 E HN 0.488 nan 8.360 nan 0.000 0.451 138 T N 1.459 116.126 114.554 0.188 0.000 2.652 138 T HA -0.139 4.161 4.350 -0.083 0.000 0.267 138 T C 1.927 176.768 174.700 0.235 0.000 1.039 138 T CA 0.985 63.242 62.100 0.262 0.000 1.153 138 T CB -0.224 68.743 68.868 0.166 0.000 0.863 138 T HN 0.088 nan 8.240 nan 0.000 0.428 139 L N 0.611 121.900 121.223 0.111 0.000 2.275 139 L HA 0.048 4.338 4.340 -0.083 0.000 0.215 139 L C 2.782 179.689 176.870 0.061 0.000 1.119 139 L CA 0.653 55.530 54.840 0.062 0.000 0.790 139 L CB -0.473 41.596 42.059 0.016 0.000 0.919 139 L HN 0.231 nan 8.230 nan 0.000 0.443 140 A N -1.524 121.319 122.820 0.039 0.000 2.119 140 A HA -0.085 4.185 4.320 -0.083 0.000 0.217 140 A C 0.478 178.034 177.584 -0.046 0.000 1.153 140 A CA 0.211 52.233 52.037 -0.024 0.000 0.692 140 A CB -0.743 18.216 19.000 -0.068 0.000 0.799 140 A HN 0.351 nan 8.150 nan 0.000 0.458 141 H N -0.039 119.058 119.070 0.044 0.000 3.004 141 H HA 0.165 4.671 4.556 -0.084 0.000 0.316 141 H C 1.361 176.703 175.328 0.023 0.000 1.014 141 H CA 0.344 56.419 56.048 0.045 0.000 1.454 141 H CB 0.643 30.453 29.762 0.081 0.000 1.472 141 H HN 0.294 nan 8.280 nan 0.000 0.571 142 R N 1.545 122.114 120.500 0.115 0.000 2.093 142 R HA -0.061 4.229 4.340 -0.083 0.000 0.224 142 R C 0.170 176.509 176.300 0.066 0.000 1.101 142 R CA 0.615 56.754 56.100 0.066 0.000 0.979 142 R CB 0.079 30.399 30.300 0.033 0.000 0.877 142 R HN 0.584 nan 8.270 nan 0.000 0.441 143 D N 0.908 121.357 120.400 0.081 0.000 2.382 143 D HA -0.038 4.552 4.640 -0.083 0.000 0.259 143 D C 1.140 177.466 176.300 0.043 0.000 1.224 143 D CA 0.132 54.158 54.000 0.042 0.000 0.894 143 D CB 0.812 41.621 40.800 0.016 0.000 1.127 143 D HN -0.127 nan 8.370 nan 0.000 0.487 144 M N 3.160 122.775 119.600 0.024 0.000 2.296 144 M HA -0.001 4.429 4.480 -0.083 0.000 0.265 144 M C 1.899 178.206 176.300 0.012 0.000 1.064 144 M CA 0.894 56.204 55.300 0.018 0.000 1.109 144 M CB -0.866 31.737 32.600 0.005 0.000 1.396 144 M HN 0.581 nan 8.290 nan 0.000 0.430 145 G N -0.830 107.973 108.800 0.004 0.000 2.403 145 G HA2 -0.126 3.784 3.960 -0.083 0.000 0.216 145 G HA3 -0.126 3.784 3.960 -0.083 0.000 0.216 145 G C 1.673 176.585 174.900 0.019 0.000 1.154 145 G CA 0.863 45.966 45.100 0.005 0.000 0.784 145 G HN 0.458 nan 8.290 nan 0.000 0.538 146 S N 0.042 115.733 115.700 -0.016 0.000 2.368 146 S HA -0.110 4.310 4.470 -0.083 0.000 0.225 146 S C 2.230 176.818 174.600 -0.020 0.000 1.030 146 S CA 1.206 59.370 58.200 -0.060 0.000 0.999 146 S CB -0.201 62.859 63.200 -0.233 0.000 0.844 146 S HN 0.474 nan 8.310 nan 0.000 0.459 147 R N 0.602 121.098 120.500 -0.007 0.000 2.075 147 R HA -0.047 4.243 4.340 -0.083 0.000 0.232 147 R C 2.317 178.659 176.300 0.071 0.000 1.126 147 R CA 1.087 57.215 56.100 0.047 0.000 0.963 147 R CB -0.388 29.956 30.300 0.074 0.000 0.858 147 R HN 0.343 nan 8.270 nan 0.000 0.435 148 L N 0.659 121.919 121.223 0.062 0.000 2.017 148 L HA -0.121 4.169 4.340 -0.083 0.000 0.208 148 L C 2.127 179.061 176.870 0.107 0.000 1.073 148 L CA 1.537 56.433 54.840 0.095 0.000 0.745 148 L CB -0.500 41.587 42.059 0.047 0.000 0.894 148 L HN -0.003 nan 8.230 nan 0.000 0.432 149 V N -0.827 119.140 119.914 0.088 0.000 2.287 149 V HA -0.311 3.759 4.120 -0.083 0.000 0.248 149 V C 2.814 178.856 176.094 -0.087 0.000 1.053 149 V CA 1.931 64.268 62.300 0.061 0.000 1.027 149 V CB -0.905 31.050 31.823 0.220 0.000 0.646 149 V HN 0.693 nan 8.190 nan 0.000 0.447 150 S N -0.515 115.106 115.700 -0.131 0.000 2.370 150 S HA -0.254 4.166 4.470 -0.083 0.000 0.226 150 S C 1.964 176.524 174.600 -0.066 0.000 1.033 150 S CA 2.038 60.063 58.200 -0.291 0.000 1.011 150 S CB -0.508 62.593 63.200 -0.165 0.000 0.852 150 S HN 0.544 nan 8.310 nan 0.000 0.457 151 F N 2.129 122.017 119.950 -0.103 0.000 2.134 151 F HA 0.028 4.504 4.527 -0.084 0.000 0.299 151 F C 1.872 177.631 175.800 -0.068 0.000 1.097 151 F CA 1.454 59.413 58.000 -0.069 0.000 1.264 151 F CB -0.578 38.394 39.000 -0.047 0.000 1.001 151 F HN 0.213 nan 8.300 nan 0.000 0.479 152 L N -0.434 120.695 121.223 -0.157 0.000 2.083 152 L HA -0.236 4.054 4.340 -0.083 0.000 0.209 152 L C 2.505 179.238 176.870 -0.228 0.000 1.083 152 L CA 1.003 55.697 54.840 -0.244 0.000 0.752 152 L CB -0.795 41.197 42.059 -0.112 0.000 0.899 152 L HN 0.210 nan 8.230 nan 0.000 0.433 153 L N -0.378 120.723 121.223 -0.204 0.000 2.083 153 L HA -0.235 4.055 4.340 -0.083 0.000 0.209 153 L C 2.481 179.238 176.870 -0.189 0.000 1.083 153 L CA 1.357 56.077 54.840 -0.200 0.000 0.752 153 L CB -0.403 41.494 42.059 -0.271 0.000 0.899 153 L HN 0.247 nan 8.230 nan 0.000 0.433 154 I N -0.340 120.107 120.570 -0.204 0.000 2.252 154 I HA -0.291 3.829 4.170 -0.083 0.000 0.245 154 I C 2.393 178.386 176.117 -0.208 0.000 1.102 154 I CA 1.185 62.377 61.300 -0.180 0.000 1.385 154 I CB -0.169 37.762 38.000 -0.115 0.000 1.064 154 I HN 0.209 nan 8.210 nan 0.000 0.414 155 L N -0.323 120.714 121.223 -0.310 0.000 2.083 155 L HA -0.234 4.056 4.340 -0.083 0.000 0.209 155 L C 2.711 179.553 176.870 -0.047 0.000 1.083 155 L CA 1.017 55.771 54.840 -0.144 0.000 0.752 155 L CB -0.722 41.155 42.059 -0.303 0.000 0.899 155 L HN 0.402 nan 8.230 nan 0.000 0.433 156 C N -0.446 118.790 119.300 -0.107 0.000 2.413 156 C HA -0.178 4.232 4.460 -0.083 0.000 0.276 156 C C 3.034 177.972 174.990 -0.086 0.000 1.248 156 C CA 0.903 59.877 59.018 -0.073 0.000 1.742 156 C CB -0.984 26.708 27.740 -0.081 0.000 2.017 156 C HN 0.502 nan 8.230 nan 0.000 0.481 157 R N 0.834 121.262 120.500 -0.120 0.000 2.081 157 R HA -0.138 4.152 4.340 -0.083 0.000 0.235 157 R C 1.466 177.643 176.300 -0.205 0.000 1.131 157 R CA 2.048 58.066 56.100 -0.136 0.000 0.960 157 R CB -0.334 29.887 30.300 -0.132 0.000 0.856 157 R HN 0.459 nan 8.270 nan 0.000 0.436 158 D N -0.967 119.249 120.400 -0.306 0.000 2.216 158 D HA -0.031 4.559 4.640 -0.083 0.000 0.208 158 D C 0.651 176.433 176.300 -0.862 0.000 0.960 158 D CA 1.073 54.681 54.000 -0.653 0.000 0.861 158 D CB 0.218 40.471 40.800 -0.913 0.000 0.985 158 D HN 0.254 nan 8.370 nan 0.000 0.493 159 F N -0.194 119.702 119.950 -0.089 0.000 2.772 159 F HA 0.353 4.829 4.527 -0.085 0.000 0.316 159 F C 1.207 176.973 175.800 -0.057 0.000 1.114 159 F CA -0.651 57.309 58.000 -0.067 0.000 1.191 159 F CB 0.571 39.530 39.000 -0.069 0.000 1.065 159 F HN -0.248 nan 8.300 nan 0.000 0.534 160 G N 1.596 110.424 108.800 0.046 0.000 2.444 160 G HA2 0.517 4.427 3.960 -0.083 0.000 0.268 160 G HA3 0.517 4.427 3.960 -0.083 0.000 0.268 160 G C -0.537 174.375 174.900 0.020 0.000 1.203 160 G CA -0.115 45.001 45.100 0.027 0.000 0.835 160 G HN -0.033 nan 8.290 nan 0.000 0.543 161 I N 1.875 122.459 120.570 0.024 0.000 2.545 161 I HA 0.340 4.460 4.170 -0.083 0.000 0.292 161 I C -2.325 173.804 176.117 0.020 0.000 1.040 161 I CA -3.142 58.171 61.300 0.021 0.000 1.068 161 I CB 1.821 39.838 38.000 0.028 0.000 1.251 161 I HN 0.208 nan 8.210 nan 0.000 0.424 162 P HA 0.198 nan 4.420 nan 0.000 0.268 162 P C -0.463 176.852 177.300 0.025 0.000 1.205 162 P CA 0.113 63.224 63.100 0.019 0.000 0.771 162 P CB 0.674 32.382 31.700 0.012 0.000 0.858 163 S N 1.773 117.493 115.700 0.033 0.000 2.607 163 S HA 0.557 4.977 4.470 -0.083 0.000 0.273 163 S C -2.294 172.329 174.600 0.037 0.000 1.148 163 S CA -1.464 56.758 58.200 0.036 0.000 0.833 163 S CB 1.181 64.409 63.200 0.047 0.000 1.130 163 S HN 0.049 nan 8.310 nan 0.000 0.470 164 P HA -0.077 nan 4.420 nan 0.000 0.217 164 P C 0.155 177.465 177.300 0.017 0.000 1.151 164 P CA 1.589 64.698 63.100 0.014 0.000 0.849 164 P CB -0.057 31.644 31.700 0.002 0.000 0.787 165 D N -2.525 117.907 120.400 0.053 0.000 2.346 165 D HA 0.239 4.829 4.640 -0.083 0.000 0.206 165 D C 1.362 177.771 176.300 0.182 0.000 1.001 165 D CA 1.026 55.073 54.000 0.078 0.000 0.871 165 D CB 0.338 41.236 40.800 0.162 0.000 0.943 165 D HN 0.218 nan 8.370 nan 0.000 0.518 166 G N -0.483 108.407 108.800 0.151 0.000 2.601 166 G HA2 0.167 4.077 3.960 -0.083 0.000 0.080 166 G HA3 0.167 4.077 3.960 -0.083 0.000 0.080 166 G C -1.555 173.391 174.900 0.078 0.000 1.046 166 G CA -0.679 44.501 45.100 0.134 0.000 1.143 166 G HN -0.053 nan 8.290 nan 0.000 0.507 167 I N 2.020 122.625 120.570 0.058 0.000 2.378 167 I HA 0.506 4.626 4.170 -0.083 0.000 0.291 167 I C -0.160 175.967 176.117 0.018 0.000 0.992 167 I CA -0.354 60.962 61.300 0.026 0.000 1.154 167 I CB 0.975 38.977 38.000 0.003 0.000 1.315 167 I HN 0.291 nan 8.210 nan 0.000 0.448 168 T N 7.075 121.643 114.554 0.023 0.000 2.767 168 T HA 0.523 4.823 4.350 -0.083 0.000 0.284 168 T C 0.477 175.188 174.700 0.017 0.000 0.973 168 T CA -0.323 61.789 62.100 0.020 0.000 0.996 168 T CB 0.910 69.800 68.868 0.037 0.000 0.927 168 T HN 0.244 nan 8.240 nan 0.000 0.456 169 I N 3.277 123.849 120.570 0.004 0.000 2.421 169 I HA 0.049 4.169 4.170 -0.083 0.000 0.291 169 I C 0.776 176.908 176.117 0.025 0.000 1.089 169 I CA -0.118 61.191 61.300 0.016 0.000 1.354 169 I CB 0.375 38.360 38.000 -0.025 0.000 1.413 169 I HN 0.539 nan 8.210 nan 0.000 0.513 170 D N 8.528 128.966 120.400 0.063 0.000 2.801 170 D HA 0.295 4.885 4.640 -0.083 0.000 0.232 170 D C -0.684 175.618 176.300 0.004 0.000 1.128 170 D CA 0.307 54.334 54.000 0.045 0.000 1.003 170 D CB -0.212 40.632 40.800 0.073 0.000 1.110 170 D HN 0.322 nan 8.370 nan 0.000 0.477 171 L N 0.998 122.199 121.223 -0.037 0.000 2.482 171 L HA 0.352 4.642 4.340 -0.083 0.000 0.263 171 L C -0.088 176.750 176.870 -0.053 0.000 0.957 171 L CA -0.941 53.850 54.840 -0.080 0.000 0.836 171 L CB 2.454 44.432 42.059 -0.135 0.000 1.324 171 L HN -0.246 nan 8.230 nan 0.000 0.406 172 K N 4.083 124.431 120.400 -0.087 0.000 2.273 172 K HA 0.531 4.801 4.320 -0.083 0.000 0.287 172 K C -1.115 175.449 176.600 -0.060 0.000 1.089 172 K CA -0.193 56.045 56.287 -0.080 0.000 0.909 172 K CB 0.788 33.218 32.500 -0.118 0.000 1.123 172 K HN 0.380 nan 8.250 nan 0.000 0.473 173 L N 2.974 124.206 121.223 0.015 0.000 2.305 173 L HA 0.232 4.522 4.340 -0.083 0.000 0.284 173 L C 0.403 177.337 176.870 0.107 0.000 1.013 173 L CA -0.683 54.215 54.840 0.097 0.000 0.819 173 L CB 1.667 43.801 42.059 0.125 0.000 1.227 173 L HN 0.643 nan 8.230 nan 0.000 0.417 174 S N 0.315 116.071 115.700 0.094 0.000 2.592 174 S HA 0.168 4.588 4.470 -0.083 0.000 0.271 174 S C 0.970 175.694 174.600 0.205 0.000 1.326 174 S CA -0.439 57.806 58.200 0.076 0.000 1.024 174 S CB 0.640 63.854 63.200 0.022 0.000 0.921 174 S HN 0.659 nan 8.310 nan 0.000 0.527 175 H N 0.304 119.389 119.070 0.025 0.000 2.456 175 H HA -0.110 4.396 4.556 -0.084 0.000 0.296 175 H C 2.137 177.478 175.328 0.022 0.000 1.079 175 H CA 1.328 57.391 56.048 0.025 0.000 1.322 175 H CB 0.087 29.858 29.762 0.014 0.000 1.388 175 H HN 0.689 nan 8.280 nan 0.000 0.538 176 Q N 1.364 121.249 119.800 0.140 0.000 2.079 176 Q HA -0.088 4.202 4.340 -0.083 0.000 0.200 176 Q C 2.446 178.490 176.000 0.072 0.000 0.974 176 Q CA 1.581 57.432 55.803 0.081 0.000 0.840 176 Q CB -0.272 28.500 28.738 0.056 0.000 0.898 176 Q HN 0.415 nan 8.270 nan 0.000 0.430 177 A N 0.227 123.111 122.820 0.106 0.000 1.902 177 A HA -0.142 4.128 4.320 -0.083 0.000 0.217 177 A C 2.134 179.756 177.584 0.065 0.000 1.181 177 A CA 1.536 53.646 52.037 0.122 0.000 0.623 177 A CB -0.762 18.393 19.000 0.259 0.000 0.818 177 A HN 0.492 nan 8.150 nan 0.000 0.443 178 I N -0.346 120.281 120.570 0.095 0.000 2.226 178 I HA -0.264 3.856 4.170 -0.083 0.000 0.245 178 I C 2.971 179.025 176.117 -0.105 0.000 1.100 178 I CA 0.981 62.307 61.300 0.043 0.000 1.374 178 I CB -0.395 37.671 38.000 0.110 0.000 1.057 178 I HN 0.362 nan 8.210 nan 0.000 0.413 179 A N 0.651 123.448 122.820 -0.039 0.000 1.902 179 A HA -0.230 4.040 4.320 -0.083 0.000 0.217 179 A C 2.174 179.706 177.584 -0.086 0.000 1.181 179 A CA 1.711 53.715 52.037 -0.054 0.000 0.623 179 A CB -0.615 18.383 19.000 -0.003 0.000 0.818 179 A HN 0.450 nan 8.150 nan 0.000 0.443 180 E N -0.594 119.566 120.200 -0.066 0.000 2.338 180 E HA -0.016 4.284 4.350 -0.083 0.000 0.197 180 E C 1.886 178.400 176.600 -0.143 0.000 1.007 180 E CA 0.686 57.045 56.400 -0.067 0.000 0.849 180 E CB -0.155 29.528 29.700 -0.029 0.000 0.774 180 E HN 0.641 nan 8.360 nan 0.000 0.506 181 A N 0.998 123.659 122.820 -0.265 0.000 2.169 181 A HA 0.084 4.354 4.320 -0.083 0.000 0.210 181 A C 1.880 179.157 177.584 -0.512 0.000 1.168 181 A CA 0.020 51.798 52.037 -0.432 0.000 0.813 181 A CB -0.118 18.481 19.000 -0.667 0.000 0.861 181 A HN 0.320 nan 8.150 nan 0.000 0.481 182 I N -5.097 115.217 120.570 -0.427 0.000 3.936 182 I HA 0.511 4.631 4.170 -0.083 0.000 0.330 182 I C 0.924 176.952 176.117 -0.149 0.000 1.509 182 I CA 0.212 61.326 61.300 -0.310 0.000 1.126 182 I CB 0.064 37.876 38.000 -0.314 0.000 1.115 182 I HN 0.200 nan 8.210 nan 0.000 0.424 183 G N 1.852 110.581 108.800 -0.120 0.000 2.323 183 G HA2 -0.284 3.626 3.960 -0.083 0.000 0.292 183 G HA3 -0.284 3.626 3.960 -0.083 0.000 0.292 183 G C 0.024 174.893 174.900 -0.051 0.000 1.040 183 G CA 0.728 45.791 45.100 -0.063 0.000 0.942 183 G HN 0.610 nan 8.290 nan 0.000 0.506 184 S N -1.630 114.035 115.700 -0.058 0.000 2.837 184 S HA 0.912 5.332 4.470 -0.083 0.000 0.314 184 S C 0.569 175.153 174.600 -0.025 0.000 1.098 184 S CA 0.505 58.682 58.200 -0.039 0.000 0.903 184 S CB 1.438 64.612 63.200 -0.043 0.000 1.310 184 S HN 1.311 nan 8.310 nan 0.000 0.581 185 T N -1.066 113.479 114.554 -0.014 0.000 2.918 185 T HA 0.449 4.749 4.350 -0.083 0.000 0.286 185 T C 0.978 175.684 174.700 0.010 0.000 1.026 185 T CA -0.674 61.426 62.100 -0.001 0.000 1.031 185 T CB 1.385 70.254 68.868 0.002 0.000 1.046 185 T HN 0.670 nan 8.240 nan 0.000 0.479 186 R N 0.847 121.364 120.500 0.028 0.000 2.096 186 R HA -0.111 4.179 4.340 -0.083 0.000 0.240 186 R C 1.908 178.245 176.300 0.063 0.000 1.139 186 R CA 1.947 58.083 56.100 0.059 0.000 0.952 186 R CB -0.953 29.383 30.300 0.060 0.000 0.854 186 R HN 0.607 nan 8.270 nan 0.000 0.436 187 V N 0.336 120.275 119.914 0.042 0.000 2.392 187 V HA -0.243 3.827 4.120 -0.083 0.000 0.249 187 V C 2.114 178.220 176.094 0.020 0.000 1.059 187 V CA 2.358 64.679 62.300 0.036 0.000 1.051 187 V CB -0.476 31.360 31.823 0.022 0.000 0.658 187 V HN 0.520 nan 8.190 nan 0.000 0.455 188 T N -0.701 113.856 114.554 0.006 0.000 2.985 188 T HA -0.051 4.249 4.350 -0.083 0.000 0.266 188 T C 1.901 176.586 174.700 -0.025 0.000 1.076 188 T CA 1.064 63.160 62.100 -0.008 0.000 1.135 188 T CB 0.167 69.029 68.868 -0.010 0.000 0.890 188 T HN 0.278 nan 8.240 nan 0.000 0.480 189 V N 1.743 121.637 119.914 -0.033 0.000 2.307 189 V HA -0.175 3.895 4.120 -0.083 0.000 0.245 189 V C 2.771 178.765 176.094 -0.165 0.000 1.045 189 V CA 1.918 64.165 62.300 -0.088 0.000 1.024 189 V CB -1.098 30.675 31.823 -0.083 0.000 0.651 189 V HN 0.494 nan 8.190 nan 0.000 0.449 190 T N 0.573 115.063 114.554 -0.107 0.000 2.652 190 T HA -0.286 4.014 4.350 -0.083 0.000 0.267 190 T C 1.997 176.666 174.700 -0.052 0.000 1.039 190 T CA 2.202 64.258 62.100 -0.074 0.000 1.153 190 T CB -0.349 68.605 68.868 0.144 0.000 0.863 190 T HN 0.538 nan 8.240 nan 0.000 0.428 191 R N 1.245 121.734 120.500 -0.019 0.000 2.103 191 R HA -0.036 4.254 4.340 -0.083 0.000 0.242 191 R C 2.258 178.541 176.300 -0.028 0.000 1.142 191 R CA 1.639 57.731 56.100 -0.013 0.000 0.960 191 R CB -0.873 29.424 30.300 -0.004 0.000 0.858 191 R HN 0.379 nan 8.270 nan 0.000 0.439 192 L N 0.144 121.341 121.223 -0.044 0.000 2.072 192 L HA -0.065 4.225 4.340 -0.083 0.000 0.205 192 L C 2.506 179.344 176.870 -0.054 0.000 1.079 192 L CA 0.966 55.782 54.840 -0.040 0.000 0.752 192 L CB -0.416 41.622 42.059 -0.035 0.000 0.906 192 L HN 0.239 nan 8.230 nan 0.000 0.436 193 L N -0.350 120.815 121.223 -0.096 0.000 2.042 193 L HA -0.168 4.122 4.340 -0.083 0.000 0.210 193 L C 2.700 179.536 176.870 -0.057 0.000 1.076 193 L CA 1.478 56.256 54.840 -0.104 0.000 0.749 193 L CB -1.246 40.692 42.059 -0.201 0.000 0.893 193 L HN 0.332 nan 8.230 nan 0.000 0.432 194 G N -0.182 108.595 108.800 -0.039 0.000 2.476 194 G HA2 -0.298 3.612 3.960 -0.083 0.000 0.218 194 G HA3 -0.298 3.612 3.960 -0.083 0.000 0.218 194 G C 1.128 176.025 174.900 -0.005 0.000 1.164 194 G CA 1.141 46.237 45.100 -0.007 0.000 0.768 194 G HN 0.321 nan 8.290 nan 0.000 0.560 195 D N 0.404 120.798 120.400 -0.010 0.000 2.117 195 D HA -0.057 4.533 4.640 -0.083 0.000 0.197 195 D C 2.659 178.957 176.300 -0.004 0.000 0.987 195 D CA 0.434 54.432 54.000 -0.004 0.000 0.829 195 D CB -0.335 40.461 40.800 -0.007 0.000 0.961 195 D HN 0.309 nan 8.370 nan 0.000 0.460 196 L N 0.366 121.578 121.223 -0.017 0.000 2.046 196 L HA -0.133 4.157 4.340 -0.083 0.000 0.208 196 L C 2.616 179.470 176.870 -0.027 0.000 1.077 196 L CA 1.118 55.943 54.840 -0.026 0.000 0.747 196 L CB -0.235 41.795 42.059 -0.048 0.000 0.896 196 L HN -0.030 nan 8.230 nan 0.000 0.432 197 R N -0.100 120.385 120.500 -0.025 0.000 2.073 197 R HA -0.220 4.070 4.340 -0.083 0.000 0.234 197 R C 2.233 178.556 176.300 0.039 0.000 1.134 197 R CA 1.633 57.732 56.100 -0.001 0.000 0.952 197 R CB -0.299 30.007 30.300 0.010 0.000 0.850 197 R HN 0.226 nan 8.270 nan 0.000 0.433 198 E N 0.643 120.860 120.200 0.030 0.000 2.153 198 E HA -0.094 4.206 4.350 -0.083 0.000 0.194 198 E C 1.321 177.947 176.600 0.044 0.000 0.988 198 E CA 1.358 57.780 56.400 0.036 0.000 0.811 198 E CB 0.030 29.744 29.700 0.025 0.000 0.746 198 E HN 0.060 nan 8.360 nan 0.000 0.466 199 S N -0.085 115.640 115.700 0.041 0.000 2.603 199 S HA 0.057 4.477 4.470 -0.083 0.000 0.220 199 S C 0.097 174.749 174.600 0.087 0.000 0.967 199 S CA 0.461 58.691 58.200 0.049 0.000 0.920 199 S CB -0.138 63.083 63.200 0.034 0.000 0.773 199 S HN 0.229 nan 8.310 nan 0.000 0.529 200 K N 0.048 120.523 120.400 0.125 0.000 3.125 200 K HA -0.134 4.136 4.320 -0.083 0.000 0.268 200 K C 0.286 177.096 176.600 0.350 0.000 1.078 200 K CA 0.311 56.758 56.287 0.266 0.000 0.775 200 K CB -2.162 30.457 32.500 0.198 0.000 1.253 200 K HN 0.355 nan 8.250 nan 0.000 0.486 201 L N -0.707 120.584 121.223 0.114 0.000 2.470 201 L HA 0.324 4.614 4.340 -0.083 0.000 0.219 201 L C 1.148 177.772 176.870 -0.410 0.000 1.071 201 L CA 0.236 55.082 54.840 0.009 0.000 0.850 201 L CB 0.095 42.154 42.059 -0.000 0.000 1.040 201 L HN 0.370 nan 8.230 nan 0.000 0.475 202 I N -3.504 116.729 120.570 -0.562 0.000 3.042 202 I HA 0.848 4.968 4.170 -0.083 0.000 0.310 202 I C -0.877 174.789 176.117 -0.751 0.000 1.117 202 I CA -0.932 59.892 61.300 -0.793 0.000 1.003 202 I CB 2.131 39.919 38.000 -0.352 0.000 1.228 202 I HN -0.217 nan 8.210 nan 0.000 0.443 203 A N 4.445 126.911 122.820 -0.590 0.000 2.384 203 A HA 0.902 5.172 4.320 -0.083 0.000 0.312 203 A C -0.873 176.680 177.584 -0.053 0.000 1.113 203 A CA -0.764 51.197 52.037 -0.126 0.000 0.779 203 A CB 1.478 20.557 19.000 0.131 0.000 1.307 203 A HN 0.700 nan 8.150 nan 0.000 0.436 204 I N 1.207 121.798 120.570 0.035 0.000 2.466 204 I HA 0.379 4.499 4.170 -0.083 0.000 0.289 204 I C -1.129 175.079 176.117 0.153 0.000 1.026 204 I CA -0.336 61.005 61.300 0.068 0.000 1.078 204 I CB 2.089 40.125 38.000 0.059 0.000 1.249 204 I HN 0.842 nan 8.210 nan 0.000 0.429 205 H N 6.219 125.300 119.070 0.017 0.000 3.017 205 H HA 0.329 4.835 4.556 -0.083 0.000 0.340 205 H C -0.741 174.592 175.328 0.009 0.000 1.014 205 H CA -0.829 55.230 56.048 0.018 0.000 1.341 205 H CB 1.132 30.909 29.762 0.024 0.000 1.739 205 H HN 0.469 nan 8.280 nan 0.000 0.506 206 K N 4.624 124.827 120.400 -0.329 0.000 3.071 206 K HA -0.246 4.024 4.320 -0.083 0.000 0.265 206 K C -0.226 176.307 176.600 -0.112 0.000 1.060 206 K CA 0.791 56.925 56.287 -0.255 0.000 0.767 206 K CB -0.759 31.564 32.500 -0.296 0.000 1.241 206 K HN 0.847 nan 8.250 nan 0.000 0.486 207 K N -2.360 118.004 120.400 -0.060 0.000 3.407 207 K HA -0.204 4.066 4.320 -0.083 0.000 0.312 207 K C -0.208 176.392 176.600 -0.001 0.000 1.302 207 K CA 1.363 57.639 56.287 -0.019 0.000 0.931 207 K CB -1.291 31.182 32.500 -0.045 0.000 1.257 207 K HN 0.544 nan 8.250 nan 0.000 0.454 208 R N 0.511 121.014 120.500 0.004 0.000 2.346 208 R HA 0.509 4.799 4.340 -0.083 0.000 0.311 208 R C 0.505 176.820 176.300 0.025 0.000 0.983 208 R CA -0.663 55.446 56.100 0.015 0.000 0.880 208 R CB 0.941 31.254 30.300 0.022 0.000 1.100 208 R HN 0.028 nan 8.270 nan 0.000 0.453 209 I N 2.087 122.658 120.570 0.002 0.000 2.365 209 I HA 0.166 4.286 4.170 -0.083 0.000 0.291 209 I C 0.158 176.247 176.117 -0.046 0.000 1.004 209 I CA -0.135 61.148 61.300 -0.028 0.000 1.311 209 I CB 1.805 39.778 38.000 -0.045 0.000 1.401 209 I HN 0.434 nan 8.210 nan 0.000 0.491 210 T N 5.870 120.377 114.554 -0.079 0.000 2.779 210 T HA 0.385 4.685 4.350 -0.083 0.000 0.280 210 T C -0.226 174.336 174.700 -0.230 0.000 0.987 210 T CA -0.419 61.632 62.100 -0.083 0.000 0.966 210 T CB 1.588 70.458 68.868 0.004 0.000 0.933 210 T HN 0.165 nan 8.240 nan 0.000 0.442 211 V N 5.230 125.052 119.914 -0.153 0.000 2.350 211 V HA 0.263 4.333 4.120 -0.083 0.000 0.276 211 V C 0.454 176.526 176.094 -0.037 0.000 1.028 211 V CA -0.444 61.746 62.300 -0.182 0.000 0.860 211 V CB 0.625 32.386 31.823 -0.103 0.000 0.990 211 V HN 0.818 nan 8.190 nan 0.000 0.453 212 F N 1.699 121.650 119.950 0.001 0.000 2.146 212 F HA 0.044 4.521 4.527 -0.083 0.000 0.298 212 F C 1.507 177.307 175.800 -0.001 0.000 1.096 212 F CA 0.915 58.915 58.000 0.000 0.000 1.275 212 F CB -0.034 38.968 39.000 0.003 0.000 1.008 212 F HN 0.484 nan 8.300 nan 0.000 0.480 213 N N 0.556 119.373 118.700 0.195 0.000 2.733 213 N HA 0.138 4.828 4.740 -0.083 0.000 0.271 213 N C -2.164 173.384 175.510 0.063 0.000 1.720 213 N CA -0.796 52.320 53.050 0.109 0.000 0.803 213 N CB 1.327 39.875 38.487 0.102 0.000 1.208 213 N HN -0.018 nan 8.380 nan 0.000 0.498 214 P HA -0.102 nan 4.420 nan 0.000 0.218 214 P C 1.583 178.882 177.300 -0.001 0.000 1.148 214 P CA 0.755 63.854 63.100 -0.001 0.000 0.822 214 P CB 0.649 32.335 31.700 -0.023 0.000 0.784 215 V N 1.066 120.986 119.914 0.011 0.000 2.261 215 V HA -0.224 3.846 4.120 -0.083 0.000 0.246 215 V C 2.820 178.932 176.094 0.030 0.000 1.047 215 V CA 2.419 64.726 62.300 0.013 0.000 1.015 215 V CB -1.694 30.137 31.823 0.014 0.000 0.642 215 V HN 0.115 nan 8.190 nan 0.000 0.446 216 A N -0.827 122.018 122.820 0.041 0.000 1.969 216 A HA -0.112 4.158 4.320 -0.083 0.000 0.218 216 A C 2.238 179.869 177.584 0.078 0.000 1.169 216 A CA 1.470 53.539 52.037 0.054 0.000 0.635 216 A CB -0.493 18.538 19.000 0.052 0.000 0.810 216 A HN 0.484 nan 8.150 nan 0.000 0.445 217 L N 0.297 121.569 121.223 0.082 0.000 2.083 217 L HA -0.186 4.104 4.340 -0.083 0.000 0.209 217 L C 3.070 180.062 176.870 0.202 0.000 1.083 217 L CA 1.768 56.687 54.840 0.131 0.000 0.752 217 L CB -0.364 41.751 42.059 0.094 0.000 0.899 217 L HN 0.666 nan 8.230 nan 0.000 0.433 218 S N -1.095 114.658 115.700 0.088 0.000 2.402 218 S HA -0.241 4.179 4.470 -0.083 0.000 0.229 218 S C 1.772 176.488 174.600 0.192 0.000 1.021 218 S CA 0.833 59.069 58.200 0.060 0.000 0.974 218 S CB -0.331 62.844 63.200 -0.041 0.000 0.800 218 S HN 0.469 nan 8.310 nan 0.000 0.484 219 Q N 0.817 120.700 119.800 0.139 0.000 2.248 219 Q HA -0.140 4.150 4.340 -0.083 0.000 0.208 219 Q C 1.950 178.033 176.000 0.138 0.000 0.984 219 Q CA 1.570 57.442 55.803 0.115 0.000 0.875 219 Q CB -0.307 28.476 28.738 0.075 0.000 0.910 219 Q HN 0.759 nan 8.270 nan 0.000 0.433 220 Q N -0.975 118.936 119.800 0.185 0.000 2.415 220 Q HA 0.009 4.299 4.340 -0.083 0.000 0.206 220 Q C 0.200 176.185 176.000 -0.026 0.000 0.946 220 Q CA 0.231 56.077 55.803 0.072 0.000 0.951 220 Q CB 0.353 29.104 28.738 0.022 0.000 1.026 220 Q HN 0.325 nan 8.270 nan 0.000 0.510 221 F N -0.219 119.747 119.950 0.027 0.000 2.654 221 F HA 0.129 4.606 4.527 -0.083 0.000 0.303 221 F C 1.084 176.922 175.800 0.065 0.000 1.099 221 F CA -0.703 57.330 58.000 0.054 0.000 1.270 221 F CB 0.756 39.786 39.000 0.049 0.000 1.024 221 F HN -0.063 nan 8.300 nan 0.000 0.548 222 S N 0.000 115.799 115.700 0.165 0.000 2.498 222 S HA 0.000 4.420 4.470 -0.083 0.000 0.327 222 S CA 0.000 58.272 58.200 0.119 0.000 1.107 222 S CB 0.000 63.250 63.200 0.084 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517