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 3pcb_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.291 121.862 120.570 0.003 0.000 2.428 2 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 2 I C 0.182 176.300 176.117 0.002 0.000 1.019 2 I CA -0.052 61.250 61.300 0.002 0.000 1.351 2 I CB 0.676 38.678 38.000 0.003 0.000 1.412 2 I HN 0.281 nan 8.210 nan 0.000 0.513 3 E N 5.618 125.819 120.200 0.002 0.000 2.234 3 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 3 E C -0.799 175.802 176.600 0.001 0.000 0.877 3 E CA -0.898 55.503 56.400 0.002 0.000 0.758 3 E CB 2.814 32.514 29.700 0.001 0.000 1.170 3 E HN 0.202 nan 8.360 nan 0.000 0.415 4 L N 1.208 122.432 121.223 0.002 0.000 2.472 4 L HA 0.392 4.732 4.340 -0.001 0.000 0.256 4 L C 0.474 177.344 176.870 0.001 0.000 1.111 4 L CA -0.676 54.165 54.840 0.001 0.000 0.800 4 L CB 0.210 42.270 42.059 0.002 0.000 1.286 4 L HN 0.451 nan 8.230 nan 0.000 0.479 5 L N 2.369 123.592 121.223 0.000 0.000 2.485 5 L HA 0.169 4.509 4.340 -0.001 0.000 0.275 5 L C -1.782 175.089 176.870 0.000 0.000 1.207 5 L CA -1.509 53.331 54.840 -0.000 0.000 0.855 5 L CB -0.020 42.038 42.059 -0.001 0.000 1.114 5 L HN 0.491 nan 8.230 nan 0.000 0.485 6 P HA 0.125 nan 4.420 nan 0.000 0.279 6 P C -0.653 176.647 177.300 0.001 0.000 1.239 6 P CA -0.511 62.589 63.100 -0.000 0.000 0.789 6 P CB 0.812 32.511 31.700 -0.001 0.000 0.933 7 E N 1.053 121.254 120.200 0.002 0.000 2.390 7 E HA 0.097 4.447 4.350 -0.001 0.000 0.261 7 E C -0.476 176.127 176.600 0.005 0.000 1.076 7 E CA -0.337 56.066 56.400 0.005 0.000 0.905 7 E CB 0.442 30.147 29.700 0.008 0.000 0.984 7 E HN 0.340 nan 8.360 nan 0.000 0.427 8 T N 5.492 120.050 114.554 0.007 0.000 2.853 8 T HA 0.138 4.488 4.350 -0.001 0.000 0.298 8 T C -2.203 172.504 174.700 0.012 0.000 0.978 8 T CA -0.949 61.155 62.100 0.007 0.000 1.152 8 T CB 0.503 69.375 68.868 0.006 0.000 0.914 8 T HN 0.389 nan 8.240 nan 0.000 0.539 9 P HA 0.216 nan 4.420 nan 0.000 0.271 9 P C -0.178 177.133 177.300 0.019 0.000 1.216 9 P CA -0.380 62.725 63.100 0.008 0.000 0.776 9 P CB 0.542 32.243 31.700 0.001 0.000 0.881 10 S N 2.041 117.756 115.700 0.026 0.000 2.603 10 S HA 0.239 4.708 4.470 -0.001 0.000 0.268 10 S C -0.512 174.108 174.600 0.033 0.000 1.317 10 S CA -0.341 57.889 58.200 0.050 0.000 1.012 10 S CB -0.060 63.178 63.200 0.063 0.000 0.926 10 S HN 0.315 nan 8.310 nan 0.000 0.539 11 Q N 1.235 121.063 119.800 0.047 0.000 2.416 11 Q HA 0.254 4.594 4.340 -0.001 0.000 0.281 11 Q C -0.472 175.557 176.000 0.047 0.000 1.067 11 Q CA -0.614 55.206 55.803 0.029 0.000 0.809 11 Q CB 1.620 30.367 28.738 0.015 0.000 1.418 11 Q HN 0.792 nan 8.270 nan 0.000 0.411 12 T N -0.025 114.546 114.554 0.029 0.000 2.937 12 T HA 0.130 4.479 4.350 -0.001 0.000 0.316 12 T C 1.228 175.950 174.700 0.037 0.000 1.079 12 T CA 0.825 62.948 62.100 0.038 0.000 1.131 12 T CB 0.523 69.393 68.868 0.003 0.000 1.000 12 T HN 0.638 nan 8.240 nan 0.000 0.549 13 A N 3.541 126.400 122.820 0.064 0.000 1.969 13 A HA 0.455 4.774 4.320 -0.001 0.000 0.218 13 A C 1.511 179.061 177.584 -0.057 0.000 1.169 13 A CA 1.182 53.219 52.037 -0.001 0.000 0.635 13 A CB -1.438 17.573 19.000 0.018 0.000 0.810 13 A HN 2.076 nan 8.150 nan 0.000 0.445 14 G N -1.662 107.104 108.800 -0.057 0.000 2.795 14 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.664 14 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.664 14 G C -1.329 173.444 174.900 -0.211 0.000 1.381 14 G CA -0.154 44.879 45.100 -0.113 0.000 0.853 14 G HN 0.222 nan 8.290 nan 0.000 0.545 15 P HA -0.006 nan 4.420 nan 0.000 0.225 15 P C 0.649 177.551 177.300 -0.663 0.000 1.156 15 P CA 1.446 64.196 63.100 -0.583 0.000 0.787 15 P CB -0.001 31.213 31.700 -0.810 0.000 0.802 16 Y N -1.044 119.185 120.300 -0.118 0.000 2.625 16 Y HA 0.153 4.702 4.550 -0.001 0.000 0.285 16 Y C 2.239 178.050 175.900 -0.149 0.000 1.168 16 Y CA -0.714 57.323 58.100 -0.104 0.000 1.250 16 Y CB -1.049 37.373 38.460 -0.063 0.000 1.130 16 Y HN -0.235 nan 8.280 nan 0.000 0.526 17 V N 0.302 120.100 119.914 -0.192 0.000 2.370 17 V HA -0.398 3.721 4.120 -0.001 0.000 0.252 17 V C 1.930 177.897 176.094 -0.212 0.000 1.068 17 V CA 2.489 64.625 62.300 -0.273 0.000 1.061 17 V CB -0.287 31.300 31.823 -0.393 0.000 0.656 17 V HN 0.618 nan 8.190 nan 0.000 0.455 18 H N 0.313 119.401 119.070 0.031 0.000 2.357 18 H HA -0.222 4.334 4.556 -0.001 0.000 0.296 18 H C 2.315 177.656 175.328 0.022 0.000 1.108 18 H CA 2.327 58.419 56.048 0.074 0.000 1.273 18 H CB -0.438 29.461 29.762 0.229 0.000 1.367 18 H HN 0.675 nan 8.280 nan 0.000 0.498 19 I N -0.737 119.925 120.570 0.154 0.000 2.335 19 I HA -0.129 4.041 4.170 -0.001 0.000 0.251 19 I C 2.343 178.464 176.117 0.006 0.000 1.129 19 I CA 1.977 63.319 61.300 0.071 0.000 1.402 19 I CB -0.318 37.715 38.000 0.055 0.000 1.069 19 I HN 0.215 nan 8.210 nan 0.000 0.424 20 G N 1.300 110.077 108.800 -0.038 0.000 2.510 20 G HA2 0.179 4.139 3.960 -0.001 0.000 0.212 20 G HA3 0.179 4.139 3.960 -0.001 0.000 0.212 20 G C 1.450 176.295 174.900 -0.092 0.000 1.151 20 G CA 0.249 45.303 45.100 -0.077 0.000 0.817 20 G HN 0.429 nan 8.290 nan 0.000 0.534 21 L N -0.209 120.930 121.223 -0.141 0.000 2.906 21 L HA 0.560 4.899 4.340 -0.001 0.000 0.255 21 L C 0.707 177.654 176.870 0.128 0.000 1.166 21 L CA 0.111 54.889 54.840 -0.103 0.000 0.977 21 L CB 0.894 42.591 42.059 -0.603 0.000 1.313 21 L HN 0.194 nan 8.230 nan 0.000 0.549 22 A N -0.181 122.690 122.820 0.085 0.000 3.330 22 A HA 0.390 4.709 4.320 -0.001 0.000 0.256 22 A C 0.392 177.894 177.584 -0.137 0.000 1.185 22 A CA -0.355 51.683 52.037 0.002 0.000 0.940 22 A CB -0.094 19.132 19.000 0.377 0.000 1.397 22 A HN 0.061 nan 8.150 nan 0.000 0.678 23 L N 0.392 121.524 121.223 -0.153 0.000 1.990 23 L HA -0.184 4.156 4.340 -0.001 0.000 0.213 23 L C 2.354 179.115 176.870 -0.181 0.000 1.072 23 L CA 2.588 57.356 54.840 -0.120 0.000 0.755 23 L CB -0.757 41.250 42.059 -0.086 0.000 0.889 23 L HN 0.794 nan 8.230 nan 0.000 0.432 24 E N -0.506 119.498 120.200 -0.326 0.000 2.070 24 E HA -0.287 4.063 4.350 -0.001 0.000 0.197 24 E C 2.253 178.685 176.600 -0.281 0.000 1.004 24 E CA 1.366 57.574 56.400 -0.320 0.000 0.805 24 E CB -0.141 29.260 29.700 -0.498 0.000 0.744 24 E HN 0.469 nan 8.360 nan 0.000 0.451 25 A N 0.813 123.400 122.820 -0.389 0.000 1.940 25 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 25 A C 2.289 179.695 177.584 -0.296 0.000 1.176 25 A CA 1.824 53.622 52.037 -0.397 0.000 0.631 25 A CB -0.650 18.050 19.000 -0.501 0.000 0.814 25 A HN 0.386 nan 8.150 nan 0.000 0.446 26 A N -1.682 121.095 122.820 -0.071 0.000 2.168 26 A HA 0.383 4.703 4.320 -0.001 0.000 0.215 26 A C 1.772 179.433 177.584 0.127 0.000 1.152 26 A CA 1.259 53.408 52.037 0.187 0.000 0.716 26 A CB -1.040 18.089 19.000 0.215 0.000 0.794 26 A HN 1.999 nan 8.150 nan 0.000 0.465 27 G N -0.548 108.258 108.800 0.009 0.000 2.225 27 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.264 27 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.264 27 G C -0.415 174.489 174.900 0.007 0.000 1.060 27 G CA 0.214 45.319 45.100 0.008 0.000 0.833 27 G HN 0.484 nan 8.290 nan 0.000 0.498 28 N N 0.306 118.998 118.700 -0.013 0.000 2.335 28 N HA 0.635 5.374 4.740 -0.001 0.000 0.304 28 N C -2.366 173.123 175.510 -0.035 0.000 1.135 28 N CA -1.701 51.341 53.050 -0.014 0.000 0.817 28 N CB 1.955 40.439 38.487 -0.006 0.000 1.294 28 N HN 0.069 nan 8.380 nan 0.000 0.497 29 P HA 0.031 nan 4.420 nan 0.000 0.264 29 P C -0.201 177.077 177.300 -0.037 0.000 1.193 29 P CA 0.069 63.151 63.100 -0.029 0.000 0.763 29 P CB 0.045 31.734 31.700 -0.019 0.000 0.810 30 T N 1.709 116.237 114.554 -0.044 0.000 2.862 30 T HA 0.529 4.878 4.350 -0.001 0.000 0.276 30 T C 0.565 175.251 174.700 -0.024 0.000 0.974 30 T CA -0.814 61.258 62.100 -0.047 0.000 0.966 30 T CB 1.276 70.102 68.868 -0.070 0.000 1.072 30 T HN 0.261 nan 8.240 nan 0.000 0.538 31 R N -0.164 120.328 120.500 -0.013 0.000 2.527 31 R HA 0.365 4.705 4.340 -0.001 0.000 0.243 31 R C 1.128 177.435 176.300 0.012 0.000 1.206 31 R CA -0.811 55.290 56.100 0.002 0.000 1.134 31 R CB 0.219 30.523 30.300 0.007 0.000 1.347 31 R HN 0.619 nan 8.270 nan 0.000 0.580 32 D N 0.981 121.392 120.400 0.019 0.000 2.103 32 D HA -0.144 4.495 4.640 -0.001 0.000 0.190 32 D C -0.051 176.275 176.300 0.043 0.000 0.997 32 D CA 1.718 55.734 54.000 0.027 0.000 0.833 32 D CB 0.216 41.032 40.800 0.027 0.000 0.961 32 D HN 0.347 nan 8.370 nan 0.000 0.447 33 Q N 0.615 120.449 119.800 0.056 0.000 2.322 33 Q HA 0.361 4.701 4.340 -0.001 0.000 0.265 33 Q C -0.587 175.473 176.000 0.100 0.000 0.985 33 Q CA -0.445 55.412 55.803 0.090 0.000 0.849 33 Q CB 2.231 31.031 28.738 0.104 0.000 1.274 33 Q HN 0.030 nan 8.270 nan 0.000 0.449 34 E N 2.430 122.710 120.200 0.133 0.000 2.314 34 E HA 0.411 4.761 4.350 -0.001 0.000 0.272 34 E C -0.791 175.963 176.600 0.257 0.000 0.884 34 E CA -0.713 55.775 56.400 0.147 0.000 0.753 34 E CB 2.389 32.139 29.700 0.082 0.000 1.213 34 E HN 0.537 nan 8.360 nan 0.000 0.432 35 I N 2.414 123.150 120.570 0.276 0.000 2.337 35 I HA 0.270 4.439 4.170 -0.001 0.000 0.291 35 I C 0.314 176.716 176.117 0.475 0.000 1.046 35 I CA -0.192 61.314 61.300 0.344 0.000 1.324 35 I CB 0.734 38.849 38.000 0.190 0.000 1.409 35 I HN 0.315 nan 8.210 nan 0.000 0.494 36 W N 6.020 127.407 121.300 0.145 0.000 4.003 36 W HA 0.180 4.839 4.660 -0.001 0.000 0.413 36 W C 0.253 176.806 176.519 0.056 0.000 1.209 36 W CA -0.499 56.901 57.345 0.091 0.000 0.900 36 W CB 1.192 30.711 29.460 0.099 0.000 2.040 36 W HN 0.519 nan 8.180 nan 0.000 0.640 37 N N 1.574 119.825 118.700 -0.748 0.000 2.314 37 N HA 0.002 4.741 4.740 -0.001 0.000 0.200 37 N C -0.199 175.242 175.510 -0.115 0.000 1.135 37 N CA -0.010 52.690 53.050 -0.583 0.000 0.835 37 N CB -0.166 37.794 38.487 -0.877 0.000 0.989 37 N HN 0.302 nan 8.380 nan 0.000 0.478 38 R N 0.555 121.084 120.500 0.048 0.000 2.312 38 R HA 0.286 4.625 4.340 -0.001 0.000 0.310 38 R C -0.305 176.039 176.300 0.072 0.000 1.064 38 R CA -0.501 55.692 56.100 0.154 0.000 0.983 38 R CB 0.321 30.730 30.300 0.181 0.000 1.139 38 R HN -0.081 nan 8.270 nan 0.000 0.536 39 L N 2.477 123.718 121.223 0.030 0.000 2.240 39 L HA 0.255 4.595 4.340 -0.001 0.000 0.211 39 L C 0.823 177.646 176.870 -0.077 0.000 1.106 39 L CA 1.317 56.101 54.840 -0.095 0.000 0.793 39 L CB -0.012 41.956 42.059 -0.152 0.000 0.927 39 L HN 0.682 nan 8.230 nan 0.000 0.446 40 A N -0.698 122.186 122.820 0.108 0.000 2.342 40 A HA 0.544 4.863 4.320 -0.001 0.000 0.323 40 A C -0.274 177.407 177.584 0.162 0.000 1.125 40 A CA -0.634 51.511 52.037 0.179 0.000 0.785 40 A CB 0.693 19.766 19.000 0.121 0.000 1.221 40 A HN 0.017 nan 8.150 nan 0.000 0.463 41 K N 2.585 123.080 120.400 0.159 0.000 2.218 41 K HA 0.300 4.619 4.320 -0.001 0.000 0.276 41 K C -1.806 174.937 176.600 0.238 0.000 1.022 41 K CA -1.787 54.586 56.287 0.143 0.000 0.946 41 K CB 1.050 33.605 32.500 0.091 0.000 1.000 41 K HN 0.317 nan 8.250 nan 0.000 0.468 42 P HA -0.247 nan 4.420 nan 0.000 0.218 42 P C 0.157 177.470 177.300 0.022 0.000 1.150 42 P CA 1.461 64.598 63.100 0.062 0.000 0.841 42 P CB 0.100 31.794 31.700 -0.011 0.000 0.784 43 D N -1.901 118.548 120.400 0.081 0.000 2.395 43 D HA 0.148 4.788 4.640 -0.001 0.000 0.226 43 D C 0.109 176.476 176.300 0.113 0.000 1.146 43 D CA -0.305 53.731 54.000 0.059 0.000 0.830 43 D CB -0.093 40.725 40.800 0.030 0.000 0.958 43 D HN 0.008 nan 8.370 nan 0.000 0.501 44 A N 2.189 125.146 122.820 0.228 0.000 2.309 44 A HA 0.487 4.807 4.320 -0.001 0.000 0.298 44 A C -2.200 175.496 177.584 0.187 0.000 1.165 44 A CA -1.311 50.824 52.037 0.164 0.000 0.821 44 A CB 0.527 19.607 19.000 0.134 0.000 1.102 44 A HN 0.078 nan 8.150 nan 0.000 0.500 45 P HA 0.384 nan 4.420 nan 0.000 0.268 45 P C 0.438 177.693 177.300 -0.076 0.000 1.208 45 P CA 1.205 64.302 63.100 -0.005 0.000 0.777 45 P CB 0.675 32.339 31.700 -0.060 0.000 0.875 46 G N 0.739 109.507 108.800 -0.053 0.000 2.555 46 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.686 46 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.686 46 G C -1.070 173.830 174.900 0.000 0.000 1.275 46 G CA -0.741 44.292 45.100 -0.111 0.000 0.871 46 G HN 0.695 nan 8.290 nan 0.000 0.603 47 E N 0.616 120.789 120.200 -0.046 0.000 2.104 47 E HA 0.212 4.562 4.350 -0.001 0.000 0.278 47 E C 0.373 177.009 176.600 0.060 0.000 1.127 47 E CA -0.431 55.986 56.400 0.029 0.000 0.897 47 E CB -0.025 29.661 29.700 -0.024 0.000 1.043 47 E HN 0.487 nan 8.360 nan 0.000 0.410 48 H N 5.205 124.268 119.070 -0.012 0.000 2.848 48 H HA 0.203 4.759 4.556 -0.001 0.000 0.341 48 H C 0.479 175.843 175.328 0.060 0.000 1.060 48 H CA 0.170 56.235 56.048 0.029 0.000 1.444 48 H CB 0.663 30.450 29.762 0.041 0.000 1.446 48 H HN 0.503 nan 8.280 nan 0.000 0.583 49 I N 0.472 121.147 120.570 0.176 0.000 3.095 49 I HA 0.388 4.558 4.170 -0.001 0.000 0.310 49 I C -1.696 174.541 176.117 0.200 0.000 1.196 49 I CA -1.351 60.068 61.300 0.198 0.000 0.985 49 I CB 2.458 40.628 38.000 0.284 0.000 1.250 49 I HN 0.267 nan 8.210 nan 0.000 0.446 50 L N 3.995 125.329 121.223 0.185 0.000 2.322 50 L HA 0.669 5.008 4.340 -0.001 0.000 0.281 50 L C -1.527 175.424 176.870 0.136 0.000 1.014 50 L CA -0.367 54.546 54.840 0.122 0.000 0.815 50 L CB 1.510 43.627 42.059 0.097 0.000 1.247 50 L HN 0.636 nan 8.230 nan 0.000 0.421 51 L N 6.410 127.682 121.223 0.081 0.000 2.334 51 L HA 0.695 5.035 4.340 -0.001 0.000 0.276 51 L C -0.871 175.931 176.870 -0.113 0.000 1.014 51 L CA -0.799 54.114 54.840 0.121 0.000 0.815 51 L CB 1.839 44.063 42.059 0.276 0.000 1.268 51 L HN 0.598 nan 8.230 nan 0.000 0.428 52 L N 0.703 121.709 121.223 -0.362 0.000 2.518 52 L HA 1.039 5.379 4.340 -0.001 0.000 0.257 52 L C -0.884 175.373 176.870 -1.021 0.000 0.980 52 L CA -0.202 54.174 54.840 -0.774 0.000 0.837 52 L CB 1.527 43.349 42.059 -0.395 0.000 1.410 52 L HN 0.662 nan 8.230 nan 0.000 0.410 53 G N 1.215 109.144 108.800 -1.452 0.000 2.451 53 G HA2 0.484 4.444 3.960 -0.001 0.000 0.292 53 G HA3 0.484 4.444 3.960 -0.001 0.000 0.292 53 G C -2.092 172.378 174.900 -0.717 0.000 1.427 53 G CA -0.567 44.009 45.100 -0.873 0.000 0.792 53 G HN 0.785 nan 8.290 nan 0.000 0.498 54 Q N -1.346 118.308 119.800 -0.244 0.000 2.416 54 Q HA 0.734 5.073 4.340 -0.001 0.000 0.279 54 Q C -1.116 174.830 176.000 -0.090 0.000 1.101 54 Q CA -1.056 54.646 55.803 -0.168 0.000 0.830 54 Q CB 3.158 31.733 28.738 -0.271 0.000 1.402 54 Q HN 0.378 nan 8.270 nan 0.000 0.445 55 V N 1.491 121.283 119.914 -0.203 0.000 2.531 55 V HA 0.423 4.542 4.120 -0.001 0.000 0.301 55 V C -1.437 174.430 176.094 -0.379 0.000 1.034 55 V CA -0.764 61.462 62.300 -0.123 0.000 0.865 55 V CB 0.861 32.722 31.823 0.063 0.000 0.995 55 V HN 0.601 nan 8.190 nan 0.000 0.424 56 Y N 2.316 122.658 120.300 0.069 0.000 2.446 56 Y HA 0.593 5.142 4.550 -0.001 0.000 0.338 56 Y C 0.363 176.290 175.900 0.046 0.000 1.055 56 Y CA -1.088 57.042 58.100 0.050 0.000 1.101 56 Y CB 1.489 39.956 38.460 0.012 0.000 1.221 56 Y HN 0.840 nan 8.280 nan 0.000 0.460 57 D N -0.517 119.997 120.400 0.190 0.000 2.529 57 D HA 0.267 4.906 4.640 -0.001 0.000 0.273 57 D C 1.388 177.732 176.300 0.072 0.000 1.197 57 D CA -0.518 53.547 54.000 0.109 0.000 1.070 57 D CB 0.377 41.233 40.800 0.094 0.000 1.134 57 D HN 0.631 nan 8.370 nan 0.000 0.590 58 G N -1.075 107.746 108.800 0.034 0.000 2.498 58 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 58 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 58 G C 0.933 175.802 174.900 -0.052 0.000 1.119 58 G CA 0.235 45.336 45.100 0.001 0.000 0.766 58 G HN 0.471 nan 8.290 nan 0.000 0.552 59 N N 0.232 118.870 118.700 -0.104 0.000 2.299 59 N HA 0.102 4.842 4.740 -0.001 0.000 0.187 59 N C 1.641 176.875 175.510 -0.460 0.000 1.099 59 N CA 0.864 53.749 53.050 -0.275 0.000 0.867 59 N CB 0.596 38.905 38.487 -0.296 0.000 0.974 59 N HN 0.381 nan 8.380 nan 0.000 0.477 60 G N 0.665 109.320 108.800 -0.242 0.000 2.141 60 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.231 60 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.231 60 G C -0.401 174.540 174.900 0.068 0.000 0.984 60 G CA -0.169 44.850 45.100 -0.134 0.000 0.660 60 G HN 0.533 nan 8.290 nan 0.000 0.525 61 H N -0.538 118.660 119.070 0.213 0.000 2.487 61 H HA 0.591 5.146 4.556 -0.001 0.000 0.333 61 H C 0.888 176.315 175.328 0.165 0.000 1.114 61 H CA -1.009 55.150 56.048 0.185 0.000 1.310 61 H CB 1.248 31.069 29.762 0.098 0.000 1.462 61 H HN 0.157 nan 8.280 nan 0.000 0.516 62 L N 2.834 124.183 121.223 0.211 0.000 2.453 62 L HA 0.031 4.371 4.340 -0.001 0.000 0.272 62 L C -0.278 176.614 176.870 0.036 0.000 1.182 62 L CA -0.327 54.500 54.840 -0.022 0.000 0.858 62 L CB 0.561 42.600 42.059 -0.033 0.000 1.120 62 L HN 0.405 nan 8.230 nan 0.000 0.474 63 V N 5.382 125.292 119.914 -0.008 0.000 2.320 63 V HA 0.196 4.316 4.120 -0.001 0.000 0.265 63 V C 0.988 177.139 176.094 0.095 0.000 1.048 63 V CA -0.283 62.051 62.300 0.056 0.000 0.865 63 V CB 0.773 32.628 31.823 0.055 0.000 1.043 63 V HN 0.703 nan 8.190 nan 0.000 0.474 64 R N 2.332 122.909 120.500 0.130 0.000 2.335 64 R HA 0.093 4.432 4.340 -0.001 0.000 0.223 64 R C 0.108 176.622 176.300 0.357 0.000 0.940 64 R CA 0.349 56.579 56.100 0.217 0.000 1.086 64 R CB 0.122 30.549 30.300 0.211 0.000 1.073 64 R HN 0.866 nan 8.270 nan 0.000 0.504 65 D N -1.282 119.291 120.400 0.288 0.000 2.636 65 D HA -0.029 4.610 4.640 -0.001 0.000 0.270 65 D C -0.020 176.445 176.300 0.275 0.000 1.430 65 D CA -0.401 53.809 54.000 0.351 0.000 0.796 65 D CB -0.063 40.816 40.800 0.131 0.000 1.117 65 D HN -0.046 nan 8.370 nan 0.000 0.480 66 S N -0.107 115.762 115.700 0.281 0.000 2.592 66 S HA 0.566 5.036 4.470 -0.001 0.000 0.271 66 S C -0.348 174.481 174.600 0.382 0.000 1.326 66 S CA -0.778 57.578 58.200 0.259 0.000 1.024 66 S CB 0.902 64.208 63.200 0.177 0.000 0.921 66 S HN 0.247 nan 8.310 nan 0.000 0.527 67 F N 1.905 121.971 119.950 0.193 0.000 2.547 67 F HA 0.731 5.257 4.527 -0.001 0.000 0.316 67 F C -1.865 174.050 175.800 0.192 0.000 1.121 67 F CA -1.129 56.993 58.000 0.204 0.000 0.911 67 F CB 1.142 40.243 39.000 0.169 0.000 1.179 67 F HN 0.564 nan 8.300 nan 0.000 0.443 68 L N 4.816 125.661 121.223 -0.630 0.000 2.354 68 L HA 0.583 4.922 4.340 -0.001 0.000 0.264 68 L C -0.947 175.483 176.870 -0.734 0.000 1.008 68 L CA -0.543 53.986 54.840 -0.519 0.000 0.819 68 L CB 2.302 44.002 42.059 -0.599 0.000 1.339 68 L HN 0.566 nan 8.230 nan 0.000 0.420 69 E N 1.119 121.108 120.200 -0.353 0.000 2.248 69 E HA 0.711 5.061 4.350 -0.001 0.000 0.267 69 E C -1.377 175.118 176.600 -0.174 0.000 0.877 69 E CA -0.836 55.384 56.400 -0.301 0.000 0.759 69 E CB 3.063 32.789 29.700 0.042 0.000 1.182 69 E HN 0.399 nan 8.360 nan 0.000 0.418 70 V N -0.624 119.112 119.914 -0.297 0.000 2.914 70 V HA 0.671 4.790 4.120 -0.001 0.000 0.314 70 V C -1.172 175.025 176.094 0.170 0.000 1.084 70 V CA -0.849 61.409 62.300 -0.070 0.000 0.963 70 V CB 2.279 34.002 31.823 -0.167 0.000 1.025 70 V HN 0.834 nan 8.190 nan 0.000 0.432 71 W N 4.913 126.260 121.300 0.078 0.000 3.042 71 W HA 0.684 5.344 4.660 -0.000 0.000 0.337 71 W C -1.397 175.273 176.519 0.252 0.000 1.086 71 W CA -0.469 57.008 57.345 0.221 0.000 1.236 71 W CB 2.131 31.728 29.460 0.229 0.000 1.381 71 W HN 1.035 nan 8.180 nan 0.000 0.472 72 Q N 3.577 123.307 119.800 -0.117 0.000 2.534 72 Q HA 0.772 5.111 4.340 -0.001 0.000 0.290 72 Q C -1.482 174.227 176.000 -0.485 0.000 0.991 72 Q CA -1.011 54.689 55.803 -0.173 0.000 0.783 72 Q CB 1.948 30.627 28.738 -0.098 0.000 1.470 72 Q HN 0.377 nan 8.270 nan 0.000 0.406 73 A N 1.163 123.465 122.820 -0.863 0.000 2.304 73 A HA 0.493 4.812 4.320 -0.001 0.000 0.271 73 A C -0.343 176.916 177.584 -0.541 0.000 1.091 73 A CA -0.029 51.405 52.037 -1.004 0.000 0.812 73 A CB 0.124 18.500 19.000 -1.040 0.000 1.056 73 A HN 0.856 nan 8.150 nan 0.000 0.489 74 D N 0.531 120.599 120.400 -0.553 0.000 2.376 74 D HA 0.378 5.017 4.640 -0.001 0.000 0.268 74 D C 1.189 177.128 176.300 -0.601 0.000 1.252 74 D CA 0.242 53.704 54.000 -0.896 0.000 1.041 74 D CB -0.008 40.267 40.800 -0.875 0.000 1.109 74 D HN 0.431 nan 8.370 nan 0.000 0.552 75 A N -0.674 121.809 122.820 -0.561 0.000 1.969 75 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 75 A C 1.575 178.990 177.584 -0.282 0.000 1.169 75 A CA 0.995 52.808 52.037 -0.372 0.000 0.635 75 A CB -0.716 18.096 19.000 -0.313 0.000 0.810 75 A HN 0.530 nan 8.150 nan 0.000 0.445 76 N N -0.148 118.392 118.700 -0.268 0.000 2.370 76 N HA 0.134 4.874 4.740 -0.001 0.000 0.198 76 N C 0.970 176.361 175.510 -0.199 0.000 1.156 76 N CA 0.870 53.805 53.050 -0.192 0.000 0.839 76 N CB 0.086 38.485 38.487 -0.146 0.000 0.989 76 N HN 0.593 nan 8.380 nan 0.000 0.468 77 G N 1.124 109.761 108.800 -0.271 0.000 2.273 77 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.280 77 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.280 77 G C -0.376 174.341 174.900 -0.306 0.000 1.047 77 G CA 0.119 45.040 45.100 -0.299 0.000 0.869 77 G HN 0.415 nan 8.290 nan 0.000 0.502 78 E N -0.911 119.100 120.200 -0.316 0.000 2.212 78 E HA 0.471 4.820 4.350 -0.001 0.000 0.268 78 E C -1.021 175.415 176.600 -0.273 0.000 0.902 78 E CA -1.002 55.267 56.400 -0.218 0.000 0.779 78 E CB 1.433 31.075 29.700 -0.096 0.000 1.172 78 E HN 0.220 nan 8.360 nan 0.000 0.409 79 Y N 1.717 121.968 120.300 -0.081 0.000 2.383 79 Y HA 0.059 4.609 4.550 -0.000 0.000 0.344 79 Y C 0.391 176.295 175.900 0.006 0.000 0.986 79 Y CA -0.432 57.587 58.100 -0.134 0.000 1.175 79 Y CB 0.859 39.252 38.460 -0.112 0.000 1.152 79 Y HN 0.172 nan 8.280 nan 0.000 0.511 80 Q N 3.993 123.889 119.800 0.160 0.000 2.571 80 Q HA 0.067 4.406 4.340 -0.001 0.000 0.222 80 Q C 0.376 176.555 176.000 0.298 0.000 1.167 80 Q CA -0.209 55.711 55.803 0.195 0.000 0.966 80 Q CB 0.539 29.386 28.738 0.182 0.000 1.274 80 Q HN 0.799 nan 8.270 nan 0.000 0.552 81 D N 0.206 120.827 120.400 0.369 0.000 2.317 81 D HA -0.064 4.575 4.640 -0.001 0.000 0.211 81 D C 0.213 176.687 176.300 0.290 0.000 0.966 81 D CA 0.086 54.358 54.000 0.454 0.000 0.876 81 D CB 0.249 41.275 40.800 0.377 0.000 0.927 81 D HN 0.264 nan 8.370 nan 0.000 0.519 82 A N 0.714 123.661 122.820 0.212 0.000 2.671 82 A HA 0.193 4.512 4.320 -0.001 0.000 0.306 82 A C -0.803 176.884 177.584 0.171 0.000 1.473 82 A CA -0.565 51.568 52.037 0.160 0.000 1.155 82 A CB -1.128 17.936 19.000 0.107 0.000 1.123 82 A HN 0.270 nan 8.150 nan 0.000 0.545 83 Y N 3.542 123.898 120.300 0.093 0.000 2.496 83 Y HA 0.262 4.812 4.550 -0.001 0.000 0.334 83 Y C 0.279 176.220 175.900 0.069 0.000 1.080 83 Y CA 0.848 59.004 58.100 0.093 0.000 1.355 83 Y CB 0.261 38.783 38.460 0.103 0.000 1.193 83 Y HN 0.708 nan 8.280 nan 0.000 0.523 84 N N 5.728 124.207 118.700 -0.367 0.000 2.371 84 N HA 0.126 4.866 4.740 -0.001 0.000 0.280 84 N C -0.118 175.201 175.510 -0.320 0.000 1.084 84 N CA -0.465 52.468 53.050 -0.196 0.000 0.892 84 N CB 1.339 39.790 38.487 -0.059 0.000 1.653 84 N HN 0.811 nan 8.380 nan 0.000 0.480 85 L N 1.929 123.052 121.223 -0.166 0.000 2.201 85 L HA -0.052 4.287 4.340 -0.001 0.000 0.212 85 L C 1.714 178.543 176.870 -0.069 0.000 1.105 85 L CA 1.145 55.922 54.840 -0.105 0.000 0.775 85 L CB -0.035 42.031 42.059 0.011 0.000 0.913 85 L HN 0.619 nan 8.230 nan 0.000 0.440 86 E N -0.156 120.015 120.200 -0.050 0.000 2.204 86 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 86 E C 0.441 177.023 176.600 -0.030 0.000 0.989 86 E CA 0.046 56.432 56.400 -0.024 0.000 0.824 86 E CB 0.065 29.760 29.700 -0.009 0.000 0.756 86 E HN 0.437 nan 8.360 nan 0.000 0.477 87 N N 0.048 118.712 118.700 -0.061 0.000 2.344 87 N HA -0.054 4.685 4.740 -0.001 0.000 0.236 87 N C 0.415 175.915 175.510 -0.017 0.000 1.279 87 N CA 0.487 53.510 53.050 -0.044 0.000 0.882 87 N CB 0.646 39.077 38.487 -0.094 0.000 1.110 87 N HN 0.063 nan 8.380 nan 0.000 0.436 88 A N 0.593 123.434 122.820 0.035 0.000 2.021 88 A HA 0.109 4.428 4.320 -0.001 0.000 0.216 88 A C 0.242 177.911 177.584 0.142 0.000 1.163 88 A CA 0.712 52.796 52.037 0.078 0.000 0.676 88 A CB -0.108 18.945 19.000 0.089 0.000 0.818 88 A HN 0.577 nan 8.150 nan 0.000 0.453 89 F N -0.055 119.869 119.950 -0.045 0.000 2.581 89 F HA 0.538 5.065 4.527 -0.001 0.000 0.311 89 F C -1.751 174.015 175.800 -0.057 0.000 1.113 89 F CA -1.181 56.783 58.000 -0.059 0.000 0.935 89 F CB 1.426 40.376 39.000 -0.083 0.000 1.232 89 F HN -0.066 nan 8.300 nan 0.000 0.445 90 N N 3.503 121.574 118.700 -1.048 0.000 2.296 90 N HA 0.205 4.945 4.740 -0.001 0.000 0.294 90 N C -0.172 174.674 175.510 -1.107 0.000 1.033 90 N CA -0.416 52.202 53.050 -0.719 0.000 0.839 90 N CB 2.208 40.434 38.487 -0.436 0.000 1.395 90 N HN 0.616 nan 8.380 nan 0.000 0.479 91 S N 0.742 116.145 115.700 -0.496 0.000 2.453 91 S HA 0.043 4.513 4.470 -0.001 0.000 0.231 91 S C 0.273 174.946 174.600 0.123 0.000 1.005 91 S CA 0.610 58.641 58.200 -0.282 0.000 0.949 91 S CB -0.067 62.905 63.200 -0.380 0.000 0.774 91 S HN 0.513 nan 8.310 nan 0.000 0.510 92 F N 0.812 120.939 119.950 0.296 0.000 2.450 92 F HA 0.675 5.201 4.527 -0.001 0.000 0.332 92 F C 0.310 176.247 175.800 0.228 0.000 1.093 92 F CA -0.501 57.750 58.000 0.419 0.000 1.003 92 F CB 1.311 40.567 39.000 0.427 0.000 1.151 92 F HN 0.000 nan 8.300 nan 0.000 0.474 93 G N 4.462 112.768 108.800 -0.823 0.000 2.682 93 G HA2 0.667 4.627 3.960 -0.001 0.000 0.290 93 G HA3 0.667 4.627 3.960 -0.001 0.000 0.290 93 G C -1.922 172.451 174.900 -0.878 0.000 1.425 93 G CA -1.116 43.612 45.100 -0.621 0.000 0.807 93 G HN 0.640 nan 8.290 nan 0.000 0.482 94 R N -0.521 119.654 120.500 -0.541 0.000 2.651 94 R HA 0.777 5.116 4.340 -0.001 0.000 0.278 94 R C -1.354 174.471 176.300 -0.793 0.000 1.010 94 R CA -0.738 55.054 56.100 -0.514 0.000 0.896 94 R CB 2.361 32.629 30.300 -0.054 0.000 1.211 94 R HN 0.626 nan 8.270 nan 0.000 0.456 95 T N -0.114 113.976 114.554 -0.772 0.000 2.816 95 T HA 0.804 5.153 4.350 -0.001 0.000 0.299 95 T C -1.776 172.760 174.700 -0.275 0.000 1.230 95 T CA -0.387 61.229 62.100 -0.805 0.000 1.007 95 T CB 1.969 70.508 68.868 -0.547 0.000 1.289 95 T HN 0.737 nan 8.240 nan 0.000 0.508 96 A N 1.170 124.029 122.820 0.064 0.000 2.587 96 A HA 0.801 5.121 4.320 -0.001 0.000 0.293 96 A C -0.168 177.576 177.584 0.266 0.000 1.087 96 A CA -0.497 51.719 52.037 0.298 0.000 0.692 96 A CB 1.309 20.617 19.000 0.513 0.000 1.291 96 A HN 1.110 nan 8.150 nan 0.000 0.407 97 T N -0.208 114.517 114.554 0.285 0.000 2.845 97 T HA 0.546 4.895 4.350 -0.001 0.000 0.288 97 T C 0.486 175.256 174.700 0.117 0.000 0.980 97 T CA 0.281 62.524 62.100 0.238 0.000 1.071 97 T CB 0.462 69.482 68.868 0.254 0.000 0.941 97 T HN 1.470 nan 8.240 nan 0.000 0.487 98 T N 1.560 116.145 114.554 0.052 0.000 2.934 98 T HA 0.090 4.439 4.350 -0.001 0.000 0.306 98 T C 0.694 175.435 174.700 0.068 0.000 1.042 98 T CA -0.555 61.516 62.100 -0.049 0.000 1.145 98 T CB -0.171 68.693 68.868 -0.006 0.000 0.982 98 T HN 0.446 nan 8.240 nan 0.000 0.544 99 F N 1.448 121.445 119.950 0.079 0.000 2.451 99 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 99 F C 1.935 177.770 175.800 0.059 0.000 1.101 99 F CA 0.216 58.264 58.000 0.081 0.000 1.436 99 F CB -0.767 38.285 39.000 0.086 0.000 1.074 99 F HN 0.694 nan 8.300 nan 0.000 0.553 100 D N 0.280 120.788 120.400 0.179 0.000 2.634 100 D HA 0.080 4.719 4.640 -0.001 0.000 0.262 100 D C 2.219 178.567 176.300 0.081 0.000 1.354 100 D CA 0.797 54.866 54.000 0.114 0.000 1.028 100 D CB -1.011 39.836 40.800 0.079 0.000 1.061 100 D HN 0.097 nan 8.370 nan 0.000 0.387 101 A N 0.385 123.238 122.820 0.055 0.000 1.933 101 A HA 0.216 4.535 4.320 -0.001 0.000 0.218 101 A C 1.979 179.583 177.584 0.034 0.000 1.175 101 A CA 2.534 54.593 52.037 0.036 0.000 0.628 101 A CB -1.258 17.754 19.000 0.020 0.000 0.814 101 A HN 0.932 nan 8.150 nan 0.000 0.444 102 G N -0.809 108.022 108.800 0.051 0.000 2.225 102 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.264 102 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.264 102 G C -0.160 174.756 174.900 0.028 0.000 1.060 102 G CA 0.593 45.729 45.100 0.060 0.000 0.833 102 G HN 0.875 nan 8.290 nan 0.000 0.498 103 E N -0.193 120.018 120.200 0.019 0.000 2.256 103 E HA 0.650 5.000 4.350 -0.001 0.000 0.267 103 E C 0.513 177.130 176.600 0.028 0.000 0.892 103 E CA -1.475 54.892 56.400 -0.055 0.000 0.775 103 E CB 1.367 30.992 29.700 -0.124 0.000 1.207 103 E HN 0.441 nan 8.360 nan 0.000 0.420 104 W N 2.294 123.587 121.300 -0.013 0.000 2.578 104 W HA 0.696 5.355 4.660 -0.001 0.000 0.353 104 W C -1.045 175.437 176.519 -0.062 0.000 1.088 104 W CA -0.855 56.467 57.345 -0.039 0.000 1.235 104 W CB 0.979 30.411 29.460 -0.046 0.000 1.362 104 W HN 0.570 nan 8.180 nan 0.000 0.592 105 T N -0.053 114.649 114.554 0.246 0.000 2.894 105 T HA 0.673 5.023 4.350 -0.001 0.000 0.309 105 T C -1.866 172.825 174.700 -0.015 0.000 1.208 105 T CA -0.741 61.379 62.100 0.034 0.000 1.016 105 T CB 2.240 71.056 68.868 -0.087 0.000 1.192 105 T HN 0.566 nan 8.240 nan 0.000 0.491 106 L N 1.405 122.544 121.223 -0.139 0.000 2.434 106 L HA 0.607 4.946 4.340 -0.001 0.000 0.260 106 L C -1.434 175.168 176.870 -0.447 0.000 0.983 106 L CA -0.524 54.167 54.840 -0.248 0.000 0.820 106 L CB 2.261 44.327 42.059 0.011 0.000 1.361 106 L HN 0.874 nan 8.230 nan 0.000 0.410 107 H N 2.638 121.734 119.070 0.042 0.000 2.685 107 H HA 0.597 5.152 4.556 -0.001 0.000 0.307 107 H C -0.590 174.777 175.328 0.065 0.000 1.017 107 H CA -0.208 55.882 56.048 0.070 0.000 1.237 107 H CB 1.762 31.566 29.762 0.070 0.000 1.409 107 H HN 0.659 nan 8.280 nan 0.000 0.488 108 T N 1.489 116.132 114.554 0.148 0.000 2.606 108 T HA 0.493 4.843 4.350 -0.001 0.000 0.289 108 T C -0.974 173.712 174.700 -0.023 0.000 1.113 108 T CA -0.305 61.859 62.100 0.107 0.000 1.106 108 T CB 0.950 69.895 68.868 0.127 0.000 1.611 108 T HN 0.327 nan 8.240 nan 0.000 0.471 109 V N 0.240 120.103 119.914 -0.087 0.000 2.864 109 V HA 0.726 4.845 4.120 -0.001 0.000 0.314 109 V C -0.305 175.664 176.094 -0.208 0.000 1.073 109 V CA -1.131 61.026 62.300 -0.238 0.000 0.956 109 V CB 1.521 33.079 31.823 -0.441 0.000 1.023 109 V HN 0.912 nan 8.190 nan 0.000 0.435 110 K N 4.302 124.551 120.400 -0.252 0.000 2.378 110 K HA 0.324 4.643 4.320 -0.001 0.000 0.288 110 K C -2.227 174.140 176.600 -0.389 0.000 1.057 110 K CA -1.455 54.584 56.287 -0.414 0.000 0.971 110 K CB 0.668 32.866 32.500 -0.503 0.000 0.975 110 K HN 0.705 nan 8.250 nan 0.000 0.475 111 P HA 0.038 nan 4.420 nan 0.000 0.271 111 P C -0.094 177.001 177.300 -0.341 0.000 1.218 111 P CA -0.310 62.570 63.100 -0.368 0.000 0.780 111 P CB 1.006 32.502 31.700 -0.340 0.000 0.901 112 G N 1.671 110.267 108.800 -0.340 0.000 2.599 112 G HA2 0.324 4.284 3.960 -0.001 0.000 0.264 112 G HA3 0.324 4.284 3.960 -0.001 0.000 0.264 112 G C -0.271 174.494 174.900 -0.226 0.000 1.200 112 G CA -0.581 44.365 45.100 -0.256 0.000 0.896 112 G HN 0.382 nan 8.290 nan 0.000 0.536 113 V N -0.051 119.777 119.914 -0.143 0.000 2.775 113 V HA 0.399 4.519 4.120 -0.001 0.000 0.299 113 V C 0.724 176.773 176.094 -0.074 0.000 1.062 113 V CA -0.110 62.144 62.300 -0.076 0.000 1.063 113 V CB 1.050 32.854 31.823 -0.032 0.000 0.994 113 V HN 0.770 nan 8.190 nan 0.000 0.483 114 V N 2.002 121.909 119.914 -0.012 0.000 3.040 114 V HA 0.753 4.873 4.120 -0.001 0.000 0.312 114 V C -0.627 175.503 176.094 0.060 0.000 1.115 114 V CA -1.094 61.215 62.300 0.017 0.000 0.998 114 V CB 2.410 34.254 31.823 0.034 0.000 1.042 114 V HN 0.726 nan 8.190 nan 0.000 0.433 115 N N 2.484 121.214 118.700 0.051 0.000 2.472 115 N HA 0.446 5.186 4.740 -0.001 0.000 0.289 115 N C -0.302 175.234 175.510 0.044 0.000 1.156 115 N CA -0.481 52.594 53.050 0.041 0.000 0.940 115 N CB 1.071 39.573 38.487 0.025 0.000 1.200 115 N HN 1.037 nan 8.380 nan 0.000 0.511 116 N N -0.460 118.254 118.700 0.024 0.000 2.322 116 N HA 0.206 4.946 4.740 -0.001 0.000 0.270 116 N C 0.795 176.309 175.510 0.007 0.000 1.286 116 N CA -0.218 52.835 53.050 0.005 0.000 0.948 116 N CB -0.190 38.288 38.487 -0.014 0.000 1.164 116 N HN 0.442 nan 8.380 nan 0.000 0.551 117 A N -0.480 122.338 122.820 -0.003 0.000 1.908 117 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 117 A C 2.102 179.687 177.584 0.003 0.000 1.181 117 A CA 2.323 54.360 52.037 0.000 0.000 0.627 117 A CB -1.540 17.456 19.000 -0.006 0.000 0.818 117 A HN 0.900 nan 8.150 nan 0.000 0.445 118 A N -1.980 120.841 122.820 0.000 0.000 2.209 118 A HA 0.360 4.679 4.320 -0.001 0.000 0.212 118 A C 1.911 179.497 177.584 0.004 0.000 1.158 118 A CA 1.392 53.430 52.037 0.002 0.000 0.742 118 A CB -0.997 18.003 19.000 -0.001 0.000 0.790 118 A HN 1.970 nan 8.150 nan 0.000 0.472 119 G N -2.112 106.692 108.800 0.007 0.000 2.157 119 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.248 119 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.248 119 G C 0.132 175.037 174.900 0.008 0.000 0.979 119 G CA 0.107 45.212 45.100 0.008 0.000 0.650 119 G HN 0.822 nan 8.290 nan 0.000 0.529 120 V N 2.388 122.306 119.914 0.007 0.000 2.498 120 V HA 0.473 4.592 4.120 -0.001 0.000 0.279 120 V C -1.542 174.560 176.094 0.014 0.000 1.048 120 V CA -1.563 60.741 62.300 0.007 0.000 0.967 120 V CB 1.480 33.305 31.823 0.003 0.000 0.988 120 V HN 0.147 nan 8.190 nan 0.000 0.473 121 P HA 0.295 nan 4.420 nan 0.000 0.275 121 P C -0.613 176.714 177.300 0.045 0.000 1.227 121 P CA -0.139 62.979 63.100 0.029 0.000 0.781 121 P CB 0.543 32.256 31.700 0.021 0.000 0.906 122 M N 1.637 121.284 119.600 0.078 0.000 2.472 122 M HA 0.559 5.039 4.480 -0.001 0.000 0.331 122 M C 0.527 176.943 176.300 0.194 0.000 1.170 122 M CA -0.948 54.425 55.300 0.122 0.000 1.009 122 M CB 1.835 34.506 32.600 0.118 0.000 1.672 122 M HN 0.291 nan 8.290 nan 0.000 0.453 123 A N 2.917 125.894 122.820 0.262 0.000 2.425 123 A HA 0.466 4.785 4.320 -0.001 0.000 0.242 123 A C -2.343 175.477 177.584 0.393 0.000 1.077 123 A CA -1.128 51.088 52.037 0.298 0.000 0.781 123 A CB -0.853 18.328 19.000 0.300 0.000 1.020 123 A HN 0.462 nan 8.150 nan 0.000 0.494 124 P HA 0.120 nan 4.420 nan 0.000 0.264 124 P C -0.614 176.800 177.300 0.190 0.000 1.183 124 P CA 1.007 64.163 63.100 0.094 0.000 0.763 124 P CB 0.183 31.865 31.700 -0.030 0.000 0.807 125 H N 0.799 119.838 119.070 -0.052 0.000 3.003 125 H HA 0.513 5.068 4.556 -0.001 0.000 0.327 125 H C -1.554 173.666 175.328 -0.180 0.000 1.353 125 H CA -0.999 54.861 56.048 -0.313 0.000 1.142 125 H CB 0.549 29.826 29.762 -0.808 0.000 1.864 125 H HN 0.199 nan 8.280 nan 0.000 0.529 126 I N 2.164 122.609 120.570 -0.207 0.000 2.406 126 I HA 0.190 4.359 4.170 -0.001 0.000 0.290 126 I C -0.378 175.737 176.117 -0.002 0.000 0.999 126 I CA -0.798 60.435 61.300 -0.112 0.000 1.124 126 I CB 1.686 39.605 38.000 -0.135 0.000 1.289 126 I HN 0.382 nan 8.210 nan 0.000 0.441 127 N N 7.469 126.256 118.700 0.146 0.000 2.472 127 N HA 0.544 5.284 4.740 -0.001 0.000 0.277 127 N C -0.752 174.877 175.510 0.198 0.000 1.081 127 N CA -0.158 53.024 53.050 0.220 0.000 0.973 127 N CB 2.216 40.892 38.487 0.315 0.000 1.105 127 N HN 0.419 nan 8.380 nan 0.000 0.470 128 I N 0.638 121.331 120.570 0.206 0.000 2.646 128 I HA 0.255 4.425 4.170 -0.001 0.000 0.299 128 I C -0.201 176.066 176.117 0.250 0.000 1.036 128 I CA -0.614 60.778 61.300 0.154 0.000 1.074 128 I CB 1.980 40.029 38.000 0.081 0.000 1.258 128 I HN 0.237 nan 8.210 nan 0.000 0.430 129 S N 5.443 121.246 115.700 0.173 0.000 2.605 129 S HA 0.566 5.036 4.470 -0.001 0.000 0.308 129 S C -0.895 173.663 174.600 -0.070 0.000 1.113 129 S CA -0.449 57.815 58.200 0.107 0.000 1.049 129 S CB 1.656 65.001 63.200 0.242 0.000 1.001 129 S HN 0.386 nan 8.310 nan 0.000 0.480 130 L N 4.159 125.238 121.223 -0.239 0.000 2.307 130 L HA 0.776 5.115 4.340 -0.001 0.000 0.284 130 L C -1.743 174.895 176.870 -0.386 0.000 1.023 130 L CA -0.157 54.575 54.840 -0.181 0.000 0.810 130 L CB 0.242 42.238 42.059 -0.106 0.000 1.231 130 L HN 0.518 nan 8.230 nan 0.000 0.423 131 F N 4.034 124.040 119.950 0.093 0.000 2.577 131 F HA 0.941 5.467 4.527 -0.001 0.000 0.318 131 F C 0.219 176.084 175.800 0.108 0.000 1.065 131 F CA -0.155 57.925 58.000 0.134 0.000 0.929 131 F CB 2.029 41.180 39.000 0.251 0.000 1.237 131 F HN 0.751 nan 8.300 nan 0.000 0.468 132 A N 1.485 124.442 122.820 0.228 0.000 2.549 132 A HA 0.520 4.840 4.320 -0.001 0.000 0.297 132 A C -1.079 176.529 177.584 0.039 0.000 0.983 132 A CA -1.242 50.863 52.037 0.113 0.000 0.654 132 A CB 0.942 19.997 19.000 0.091 0.000 1.319 132 A HN 0.922 nan 8.150 nan 0.000 0.428 133 R N 0.638 121.130 120.500 -0.013 0.000 2.585 133 R HA 0.418 4.758 4.340 -0.001 0.000 0.275 133 R C 0.954 177.239 176.300 -0.025 0.000 1.018 133 R CA 1.149 57.222 56.100 -0.045 0.000 1.072 133 R CB 0.180 30.422 30.300 -0.097 0.000 0.953 133 R HN 2.614 nan 8.270 nan 0.000 0.419 134 G N 2.814 111.597 108.800 -0.028 0.000 2.217 134 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 134 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 134 G C 0.126 175.004 174.900 -0.036 0.000 0.990 134 G CA 0.129 45.212 45.100 -0.027 0.000 0.627 134 G HN 0.591 nan 8.290 nan 0.000 0.522 135 I N 1.996 122.544 120.570 -0.036 0.000 2.330 135 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 135 I C 0.944 177.034 176.117 -0.046 0.000 1.025 135 I CA -0.939 60.320 61.300 -0.068 0.000 1.197 135 I CB 1.247 39.193 38.000 -0.089 0.000 1.358 135 I HN -0.050 nan 8.210 nan 0.000 0.467 136 N N 5.260 123.924 118.700 -0.060 0.000 2.142 136 N HA 0.019 4.758 4.740 -0.001 0.000 0.186 136 N C 0.281 175.771 175.510 -0.033 0.000 1.023 136 N CA 1.333 54.360 53.050 -0.039 0.000 0.852 136 N CB 0.540 39.000 38.487 -0.046 0.000 0.998 136 N HN 0.529 nan 8.380 nan 0.000 0.424 137 I N 1.458 121.972 120.570 -0.093 0.000 2.569 137 I HA 0.077 4.246 4.170 -0.001 0.000 0.290 137 I C -0.294 175.640 176.117 -0.305 0.000 1.088 137 I CA -0.921 60.295 61.300 -0.140 0.000 1.047 137 I CB 1.366 39.258 38.000 -0.179 0.000 1.237 137 I HN 0.146 nan 8.210 nan 0.000 0.421 138 H N 6.848 125.692 119.070 -0.376 0.000 2.948 138 H HA 0.164 4.719 4.556 -0.001 0.000 0.351 138 H C -1.357 173.548 175.328 -0.705 0.000 1.079 138 H CA -0.144 55.474 56.048 -0.717 0.000 1.407 138 H CB 0.424 29.317 29.762 -1.448 0.000 1.373 138 H HN 0.487 nan 8.280 nan 0.000 0.605 139 L N 3.609 124.426 121.223 -0.676 0.000 2.282 139 L HA 0.204 4.544 4.340 -0.001 0.000 0.288 139 L C 0.251 176.914 176.870 -0.344 0.000 1.033 139 L CA -0.655 53.802 54.840 -0.638 0.000 0.807 139 L CB 0.909 42.400 42.059 -0.946 0.000 1.209 139 L HN 0.561 nan 8.230 nan 0.000 0.423 140 H N 1.650 120.746 119.070 0.044 0.000 2.517 140 H HA 0.471 5.026 4.556 -0.001 0.000 0.317 140 H C -0.255 175.366 175.328 0.488 0.000 1.080 140 H CA -0.105 56.120 56.048 0.296 0.000 1.301 140 H CB 2.045 32.046 29.762 0.399 0.000 1.425 140 H HN 0.513 nan 8.280 nan 0.000 0.471 141 T N 2.436 117.355 114.554 0.608 0.000 2.787 141 T HA 0.538 4.887 4.350 -0.001 0.000 0.297 141 T C -0.775 174.211 174.700 0.476 0.000 1.221 141 T CA -0.757 61.642 62.100 0.500 0.000 1.006 141 T CB 1.881 70.962 68.868 0.354 0.000 1.328 141 T HN 0.595 nan 8.240 nan 0.000 0.509 142 R N 1.117 121.867 120.500 0.417 0.000 2.686 142 R HA 0.621 4.960 4.340 -0.001 0.000 0.283 142 R C -1.255 174.927 176.300 -0.197 0.000 0.978 142 R CA -0.818 55.349 56.100 0.112 0.000 0.897 142 R CB 2.088 32.408 30.300 0.032 0.000 1.192 142 R HN 0.527 nan 8.270 nan 0.000 0.457 143 L N 3.048 123.971 121.223 -0.500 0.000 2.295 143 L HA 0.515 4.855 4.340 -0.001 0.000 0.285 143 L C -1.460 174.915 176.870 -0.824 0.000 1.035 143 L CA -0.552 53.744 54.840 -0.907 0.000 0.806 143 L CB 0.673 42.093 42.059 -1.064 0.000 1.214 143 L HN 0.571 nan 8.230 nan 0.000 0.426 144 Y N 3.328 123.284 120.300 -0.574 0.000 2.549 144 Y HA 0.524 5.074 4.550 -0.001 0.000 0.339 144 Y C -0.669 174.822 175.900 -0.681 0.000 1.053 144 Y CA -0.428 57.425 58.100 -0.411 0.000 1.105 144 Y CB 1.796 40.197 38.460 -0.098 0.000 1.258 144 Y HN 0.355 nan 8.280 nan 0.000 0.478 145 F N 1.165 121.139 119.950 0.040 0.000 2.436 145 F HA 0.215 4.742 4.527 -0.001 0.000 0.340 145 F C 1.026 176.870 175.800 0.072 0.000 1.113 145 F CA -1.102 56.846 58.000 -0.087 0.000 1.022 145 F CB 1.084 39.914 39.000 -0.284 0.000 1.128 145 F HN 0.578 nan 8.300 nan 0.000 0.466 146 D N 0.274 120.855 120.400 0.302 0.000 2.264 146 D HA -0.183 4.457 4.640 -0.001 0.000 0.208 146 D C 0.703 177.131 176.300 0.214 0.000 0.966 146 D CA 0.966 55.103 54.000 0.229 0.000 0.864 146 D CB -0.557 40.361 40.800 0.198 0.000 0.933 146 D HN 0.570 nan 8.370 nan 0.000 0.499 147 D N -0.016 120.552 120.400 0.279 0.000 2.413 147 D HA 0.001 4.641 4.640 -0.001 0.000 0.237 147 D C 0.223 176.606 176.300 0.138 0.000 1.171 147 D CA -0.102 54.011 54.000 0.188 0.000 0.839 147 D CB -0.133 40.787 40.800 0.199 0.000 0.950 147 D HN 0.137 nan 8.370 nan 0.000 0.499 148 E N -0.180 120.107 120.200 0.145 0.000 3.191 148 E HA 0.264 4.613 4.350 -0.001 0.000 0.192 148 E C 1.183 177.832 176.600 0.081 0.000 0.972 148 E CA -0.183 56.282 56.400 0.108 0.000 1.266 148 E CB 0.906 30.695 29.700 0.148 0.000 1.076 148 E HN 0.270 nan 8.360 nan 0.000 0.462 149 A N 0.915 123.775 122.820 0.066 0.000 1.915 149 A HA -0.335 3.985 4.320 -0.001 0.000 0.220 149 A C 2.150 179.745 177.584 0.018 0.000 1.198 149 A CA 1.883 53.942 52.037 0.036 0.000 0.647 149 A CB -0.315 18.705 19.000 0.033 0.000 0.825 149 A HN 0.263 nan 8.150 nan 0.000 0.456 150 Q N -1.067 118.746 119.800 0.022 0.000 1.985 150 Q HA -0.178 4.161 4.340 -0.001 0.000 0.207 150 Q C 2.527 178.532 176.000 0.009 0.000 0.996 150 Q CA 1.949 57.759 55.803 0.013 0.000 0.851 150 Q CB -0.437 28.308 28.738 0.012 0.000 0.921 150 Q HN 0.701 nan 8.270 nan 0.000 0.418 151 A N 1.211 124.044 122.820 0.021 0.000 1.883 151 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 151 A C 1.761 179.352 177.584 0.011 0.000 1.186 151 A CA 1.942 53.996 52.037 0.029 0.000 0.624 151 A CB -0.846 18.187 19.000 0.055 0.000 0.822 151 A HN 0.382 nan 8.150 nan 0.000 0.444 152 N N 0.481 119.179 118.700 -0.003 0.000 2.137 152 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 152 N C 1.738 177.185 175.510 -0.106 0.000 1.017 152 N CA 1.592 54.580 53.050 -0.102 0.000 0.859 152 N CB -0.612 37.812 38.487 -0.105 0.000 1.002 152 N HN 0.515 nan 8.380 nan 0.000 0.428 153 A N 0.849 123.638 122.820 -0.051 0.000 2.015 153 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 153 A C 1.885 179.446 177.584 -0.038 0.000 1.163 153 A CA 1.216 53.228 52.037 -0.042 0.000 0.646 153 A CB -0.013 18.974 19.000 -0.021 0.000 0.806 153 A HN 0.089 nan 8.150 nan 0.000 0.448 154 K N -1.062 119.321 120.400 -0.029 0.000 2.361 154 K HA 0.099 4.418 4.320 -0.001 0.000 0.194 154 K C 0.479 177.065 176.600 -0.022 0.000 1.032 154 K CA -0.065 56.210 56.287 -0.019 0.000 1.048 154 K CB -1.174 31.323 32.500 -0.005 0.000 0.842 154 K HN 0.405 nan 8.250 nan 0.000 0.526 155 C N 5.180 124.456 119.300 -0.039 0.000 2.419 155 C HA 0.003 4.463 4.460 -0.001 0.000 0.398 155 C C -0.651 174.317 174.990 -0.037 0.000 1.498 155 C CA -1.236 57.761 59.018 -0.035 0.000 1.494 155 C CB 0.240 27.934 27.740 -0.076 0.000 2.485 155 C HN 0.310 nan 8.230 nan 0.000 0.608 156 P HA -0.068 nan 4.420 nan 0.000 0.223 156 P C 1.465 178.744 177.300 -0.034 0.000 1.151 156 P CA 1.277 64.362 63.100 -0.023 0.000 0.787 156 P CB 0.110 31.799 31.700 -0.019 0.000 0.788 157 V N 0.050 119.935 119.914 -0.049 0.000 2.331 157 V HA -0.137 3.982 4.120 -0.001 0.000 0.242 157 V C 2.580 178.666 176.094 -0.012 0.000 1.034 157 V CA 1.089 63.343 62.300 -0.076 0.000 1.027 157 V CB -1.220 30.497 31.823 -0.176 0.000 0.667 157 V HN -0.010 nan 8.190 nan 0.000 0.457 158 L N 0.922 122.126 121.223 -0.031 0.000 2.127 158 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 158 L C 2.002 178.856 176.870 -0.026 0.000 1.089 158 L CA 1.822 56.625 54.840 -0.061 0.000 0.757 158 L CB -1.007 40.863 42.059 -0.315 0.000 0.899 158 L HN 0.366 nan 8.230 nan 0.000 0.434 159 N N -0.914 117.769 118.700 -0.029 0.000 2.521 159 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 159 N C 1.677 177.194 175.510 0.011 0.000 1.146 159 N CA 0.493 53.535 53.050 -0.013 0.000 0.893 159 N CB 0.126 38.601 38.487 -0.020 0.000 0.975 159 N HN 0.414 nan 8.380 nan 0.000 0.451 160 L N 0.558 121.800 121.223 0.032 0.000 2.341 160 L HA 0.147 4.486 4.340 -0.001 0.000 0.214 160 L C 0.592 177.506 176.870 0.074 0.000 1.115 160 L CA 0.269 55.141 54.840 0.053 0.000 0.820 160 L CB 0.050 42.147 42.059 0.062 0.000 0.944 160 L HN 0.003 nan 8.230 nan 0.000 0.452 161 I N 0.334 120.953 120.570 0.081 0.000 2.505 161 I HA -0.063 4.106 4.170 -0.001 0.000 0.287 161 I C 1.391 177.529 176.117 0.034 0.000 1.104 161 I CA 0.089 61.431 61.300 0.069 0.000 1.387 161 I CB 0.785 38.826 38.000 0.069 0.000 1.404 161 I HN 0.172 nan 8.210 nan 0.000 0.528 162 E N 4.244 124.462 120.200 0.030 0.000 2.021 162 E HA -0.198 4.152 4.350 -0.001 0.000 0.200 162 E C 0.343 176.948 176.600 0.008 0.000 1.015 162 E CA 1.212 57.622 56.400 0.018 0.000 0.824 162 E CB 0.116 29.826 29.700 0.016 0.000 0.762 162 E HN 0.562 nan 8.360 nan 0.000 0.454 163 Q N 0.591 120.394 119.800 0.005 0.000 2.314 163 Q HA 0.074 4.413 4.340 -0.001 0.000 0.257 163 Q C -1.780 174.217 176.000 -0.006 0.000 0.975 163 Q CA -1.673 54.128 55.803 -0.002 0.000 0.933 163 Q CB 0.960 29.694 28.738 -0.006 0.000 1.195 163 Q HN 0.130 nan 8.270 nan 0.000 0.426 164 P HA -0.224 nan 4.420 nan 0.000 0.217 164 P C 0.668 177.960 177.300 -0.013 0.000 1.151 164 P CA 1.428 64.521 63.100 -0.011 0.000 0.849 164 P CB 0.488 32.182 31.700 -0.011 0.000 0.787 165 Q N -0.161 119.632 119.800 -0.013 0.000 2.135 165 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 165 Q C 2.249 178.237 176.000 -0.020 0.000 0.981 165 Q CA 1.463 57.257 55.803 -0.015 0.000 0.856 165 Q CB -0.949 27.779 28.738 -0.016 0.000 0.902 165 Q HN 0.374 nan 8.270 nan 0.000 0.425 166 R N 0.148 120.635 120.500 -0.022 0.000 2.189 166 R HA 0.038 4.377 4.340 -0.001 0.000 0.218 166 R C 2.112 178.395 176.300 -0.027 0.000 1.074 166 R CA 0.739 56.819 56.100 -0.034 0.000 0.991 166 R CB -0.124 30.152 30.300 -0.040 0.000 0.883 166 R HN 0.253 nan 8.270 nan 0.000 0.457 167 R N 0.976 121.467 120.500 -0.015 0.000 2.115 167 R HA -0.114 4.226 4.340 -0.001 0.000 0.230 167 R C 1.835 178.136 176.300 0.000 0.000 1.111 167 R CA 1.252 57.345 56.100 -0.011 0.000 0.976 167 R CB -0.081 30.199 30.300 -0.033 0.000 0.870 167 R HN 0.337 nan 8.270 nan 0.000 0.445 168 E N -0.141 120.059 120.200 0.001 0.000 2.265 168 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 168 E C 1.849 178.475 176.600 0.044 0.000 0.996 168 E CA 1.586 57.998 56.400 0.019 0.000 0.832 168 E CB -0.072 29.634 29.700 0.010 0.000 0.756 168 E HN 0.430 nan 8.360 nan 0.000 0.491 169 T N -0.961 113.606 114.554 0.020 0.000 3.007 169 T HA -0.065 4.285 4.350 -0.001 0.000 0.270 169 T C 1.627 176.400 174.700 0.122 0.000 1.107 169 T CA 0.650 62.755 62.100 0.009 0.000 1.118 169 T CB -0.097 68.726 68.868 -0.076 0.000 0.889 169 T HN 0.109 nan 8.240 nan 0.000 0.506 170 L N -0.389 120.950 121.223 0.193 0.000 2.585 170 L HA 0.455 4.795 4.340 -0.001 0.000 0.226 170 L C 0.269 177.354 176.870 0.359 0.000 1.113 170 L CA -0.178 54.886 54.840 0.373 0.000 0.876 170 L CB 0.012 42.277 42.059 0.344 0.000 1.072 170 L HN 0.246 nan 8.230 nan 0.000 0.468 171 I N 0.859 121.578 120.570 0.250 0.000 2.325 171 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 171 I C 0.704 176.942 176.117 0.202 0.000 1.019 171 I CA -0.042 61.362 61.300 0.172 0.000 1.302 171 I CB 1.337 39.404 38.000 0.112 0.000 1.401 171 I HN -0.056 nan 8.210 nan 0.000 0.485 172 A N 5.314 128.191 122.820 0.094 0.000 2.388 172 A HA 0.664 4.984 4.320 -0.001 0.000 0.257 172 A C 0.322 178.053 177.584 0.246 0.000 1.095 172 A CA -0.557 51.581 52.037 0.169 0.000 0.791 172 A CB 0.231 19.180 19.000 -0.085 0.000 1.029 172 A HN 0.697 nan 8.150 nan 0.000 0.489 173 K N 2.653 123.208 120.400 0.258 0.000 2.262 173 K HA 0.411 4.731 4.320 -0.001 0.000 0.282 173 K C 0.176 176.912 176.600 0.227 0.000 1.066 173 K CA -0.509 55.909 56.287 0.218 0.000 0.901 173 K CB 0.299 32.877 32.500 0.129 0.000 1.089 173 K HN 0.876 nan 8.250 nan 0.000 0.476 174 R N 1.363 121.992 120.500 0.215 0.000 2.570 174 R HA 0.355 4.694 4.340 -0.001 0.000 0.277 174 R C 0.174 176.416 176.300 -0.097 0.000 1.039 174 R CA 0.715 56.768 56.100 -0.080 0.000 1.065 174 R CB -0.264 29.988 30.300 -0.079 0.000 0.964 174 R HN 1.012 nan 8.270 nan 0.000 0.428 175 C N 0.830 120.016 119.300 -0.190 0.000 3.292 175 C HA 0.715 5.175 4.460 -0.001 0.000 0.369 175 C C -1.075 173.832 174.990 -0.138 0.000 1.664 175 C CA -1.030 57.921 59.018 -0.111 0.000 1.204 175 C CB 1.451 29.159 27.740 -0.054 0.000 1.978 175 C HN 0.855 nan 8.230 nan 0.000 0.435 176 E N -0.535 119.617 120.200 -0.080 0.000 2.293 176 E HA 0.739 5.089 4.350 -0.001 0.000 0.270 176 E C -1.831 174.748 176.600 -0.036 0.000 0.879 176 E CA -0.497 55.866 56.400 -0.063 0.000 0.756 176 E CB 2.211 31.883 29.700 -0.047 0.000 1.208 176 E HN 0.718 nan 8.360 nan 0.000 0.428 177 V N 5.144 125.045 119.914 -0.022 0.000 2.398 177 V HA 0.257 4.377 4.120 -0.001 0.000 0.282 177 V C -1.064 175.034 176.094 0.006 0.000 1.014 177 V CA -0.561 61.737 62.300 -0.005 0.000 0.838 177 V CB 1.397 33.221 31.823 0.002 0.000 1.018 177 V HN 0.971 nan 8.190 nan 0.000 0.432 178 D N 3.923 124.324 120.400 0.002 0.000 2.718 178 D HA -0.165 4.474 4.640 -0.001 0.000 0.242 178 D C 1.139 177.440 176.300 0.001 0.000 1.123 178 D CA 1.110 55.112 54.000 0.005 0.000 0.690 178 D CB -0.895 39.913 40.800 0.013 0.000 1.059 178 D HN 1.329 nan 8.370 nan 0.000 0.429 179 G N 0.320 109.117 108.800 -0.006 0.000 2.356 179 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.296 179 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.296 179 G C 0.175 175.070 174.900 -0.008 0.000 1.022 179 G CA 1.227 46.321 45.100 -0.010 0.000 0.961 179 G HN 0.682 nan 8.290 nan 0.000 0.510 180 K N -0.052 120.344 120.400 -0.006 0.000 2.371 180 K HA 0.667 4.986 4.320 -0.001 0.000 0.251 180 K C 0.298 176.888 176.600 -0.016 0.000 0.934 180 K CA -0.448 55.842 56.287 0.005 0.000 0.798 180 K CB 1.101 33.620 32.500 0.031 0.000 1.204 180 K HN 0.012 nan 8.250 nan 0.000 0.427 181 T N 2.542 117.083 114.554 -0.021 0.000 2.817 181 T HA 0.505 4.854 4.350 -0.001 0.000 0.295 181 T C -0.186 174.468 174.700 -0.075 0.000 0.958 181 T CA -0.029 62.019 62.100 -0.087 0.000 1.157 181 T CB 0.518 69.331 68.868 -0.092 0.000 0.898 181 T HN 0.642 nan 8.240 nan 0.000 0.536 182 A N 3.230 125.953 122.820 -0.161 0.000 2.435 182 A HA 0.864 5.183 4.320 -0.001 0.000 0.296 182 A C -1.606 175.857 177.584 -0.203 0.000 1.147 182 A CA -0.930 51.062 52.037 -0.074 0.000 0.775 182 A CB 1.338 20.321 19.000 -0.028 0.000 1.340 182 A HN 0.768 nan 8.150 nan 0.000 0.427 183 Y N -0.438 119.906 120.300 0.073 0.000 2.401 183 Y HA 0.509 5.058 4.550 -0.001 0.000 0.330 183 Y C 0.044 175.969 175.900 0.041 0.000 1.071 183 Y CA -0.432 57.725 58.100 0.095 0.000 1.049 183 Y CB 1.970 40.538 38.460 0.179 0.000 1.239 183 Y HN 0.751 nan 8.280 nan 0.000 0.437 184 R N 3.597 124.210 120.500 0.188 0.000 2.255 184 R HA 0.466 4.806 4.340 -0.001 0.000 0.326 184 R C -1.931 174.488 176.300 0.197 0.000 0.986 184 R CA -0.533 55.620 56.100 0.088 0.000 0.847 184 R CB 0.584 30.898 30.300 0.023 0.000 1.111 184 R HN 0.625 nan 8.270 nan 0.000 0.452 185 F N 4.631 124.567 119.950 -0.024 0.000 2.430 185 F HA 0.339 4.865 4.527 -0.001 0.000 0.362 185 F C -1.087 174.794 175.800 0.136 0.000 1.103 185 F CA -1.057 56.997 58.000 0.090 0.000 1.045 185 F CB 1.036 40.153 39.000 0.195 0.000 1.276 185 F HN 0.466 nan 8.300 nan 0.000 0.444 186 D N 6.692 126.965 120.400 -0.211 0.000 2.198 186 D HA 0.398 5.037 4.640 -0.001 0.000 0.245 186 D C -0.038 176.041 176.300 -0.368 0.000 1.079 186 D CA 0.112 54.026 54.000 -0.143 0.000 0.854 186 D CB 2.142 42.977 40.800 0.058 0.000 1.148 186 D HN 0.399 nan 8.370 nan 0.000 0.456 187 I N 2.255 122.731 120.570 -0.156 0.000 2.377 187 I HA 0.312 4.482 4.170 -0.001 0.000 0.293 187 I C 0.424 176.588 176.117 0.079 0.000 0.987 187 I CA -0.674 60.550 61.300 -0.128 0.000 1.185 187 I CB 1.238 39.255 38.000 0.028 0.000 1.341 187 I HN -0.020 nan 8.210 nan 0.000 0.455 188 R N 6.203 126.729 120.500 0.044 0.000 2.320 188 R HA 0.430 4.769 4.340 -0.001 0.000 0.319 188 R C 0.649 177.050 176.300 0.167 0.000 0.969 188 R CA -0.507 55.665 56.100 0.119 0.000 0.857 188 R CB 1.707 32.026 30.300 0.031 0.000 1.160 188 R HN 0.668 nan 8.270 nan 0.000 0.491 189 I N 0.869 121.571 120.570 0.219 0.000 2.315 189 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 189 I C 1.049 177.290 176.117 0.207 0.000 1.117 189 I CA 1.466 62.924 61.300 0.263 0.000 1.404 189 I CB 0.100 38.167 38.000 0.113 0.000 1.071 189 I HN 0.517 nan 8.210 nan 0.000 0.419 190 Q N -0.483 119.387 119.800 0.117 0.000 2.435 190 Q HA 0.465 4.804 4.340 -0.001 0.000 0.282 190 Q C -0.319 175.698 176.000 0.029 0.000 1.020 190 Q CA 0.045 55.889 55.803 0.067 0.000 0.820 190 Q CB 2.158 30.922 28.738 0.043 0.000 1.436 190 Q HN 0.270 nan 8.270 nan 0.000 0.395 191 G N 2.104 110.910 108.800 0.010 0.000 2.484 191 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.225 191 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.225 191 G C -0.688 174.197 174.900 -0.024 0.000 1.250 191 G CA -0.013 45.080 45.100 -0.012 0.000 0.926 191 G HN 0.783 nan 8.290 nan 0.000 0.581 192 E N 1.715 121.891 120.200 -0.039 0.000 2.417 192 E HA 0.382 4.732 4.350 -0.001 0.000 0.261 192 E C 1.364 177.929 176.600 -0.059 0.000 1.000 192 E CA 0.994 57.365 56.400 -0.049 0.000 0.919 192 E CB -0.337 29.329 29.700 -0.058 0.000 0.955 192 E HN 2.419 nan 8.360 nan 0.000 0.455 193 G N 4.022 112.788 108.800 -0.056 0.000 2.153 193 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.252 193 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.252 193 G C 0.147 175.003 174.900 -0.073 0.000 0.994 193 G CA 0.556 45.617 45.100 -0.065 0.000 0.698 193 G HN 0.720 nan 8.290 nan 0.000 0.521 194 E N 1.047 121.212 120.200 -0.058 0.000 2.652 194 E HA 0.212 4.561 4.350 -0.001 0.000 0.255 194 E C 0.788 177.293 176.600 -0.158 0.000 0.952 194 E CA 0.625 56.989 56.400 -0.059 0.000 0.947 194 E CB 0.215 29.904 29.700 -0.018 0.000 0.912 194 E HN 0.292 nan 8.360 nan 0.000 0.489 195 T N 3.188 117.579 114.554 -0.272 0.000 2.926 195 T HA 0.088 4.438 4.350 -0.001 0.000 0.307 195 T C -0.050 174.179 174.700 -0.785 0.000 1.059 195 T CA -0.731 61.062 62.100 -0.512 0.000 1.122 195 T CB 0.950 69.416 68.868 -0.670 0.000 0.972 195 T HN 0.261 nan 8.240 nan 0.000 0.545 196 V N 3.626 123.180 119.914 -0.599 0.000 2.637 196 V HA 0.262 4.382 4.120 -0.001 0.000 0.296 196 V C -0.347 175.187 176.094 -0.935 0.000 1.046 196 V CA 0.146 62.087 62.300 -0.599 0.000 1.066 196 V CB -0.351 31.220 31.823 -0.420 0.000 0.968 196 V HN 0.633 nan 8.190 nan 0.000 0.483 197 F N 4.062 123.779 119.950 -0.388 0.000 2.540 197 F HA 0.706 5.233 4.527 -0.001 0.000 0.317 197 F C -0.267 175.318 175.800 -0.358 0.000 1.104 197 F CA -0.863 56.937 58.000 -0.333 0.000 0.913 197 F CB 1.469 40.378 39.000 -0.151 0.000 1.170 197 F HN 0.249 nan 8.300 nan 0.000 0.450 198 F N 0.584 120.745 119.950 0.352 0.000 2.440 198 F HA 0.510 5.037 4.527 -0.001 0.000 0.328 198 F C -0.165 175.770 175.800 0.225 0.000 1.070 198 F CA -0.968 57.207 58.000 0.291 0.000 1.011 198 F CB 1.081 40.302 39.000 0.370 0.000 1.226 198 F HN 0.266 nan 8.300 nan 0.000 0.491 199 D N 1.029 121.660 120.400 0.385 0.000 2.629 199 D HA 0.560 5.199 4.640 -0.001 0.000 0.250 199 D C -1.209 175.199 176.300 0.181 0.000 1.126 199 D CA -0.188 53.889 54.000 0.128 0.000 0.852 199 D CB 1.168 42.017 40.800 0.082 0.000 1.335 199 D HN 0.298 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.978 119.950 0.047 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 200 F CB 0.000 38.953 39.000 -0.079 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574