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 3pcc_1_A 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 31.701 31.700 0.002 0.000 0.726 2 I N 1.202 121.773 120.570 0.002 0.000 2.496 2 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 2 I C 0.344 176.462 176.117 0.002 0.000 1.080 2 I CA 0.204 61.505 61.300 0.002 0.000 1.404 2 I CB 0.324 38.325 38.000 0.002 0.000 1.403 2 I HN 0.256 nan 8.210 nan 0.000 0.539 3 E N 5.682 125.883 120.200 0.001 0.000 2.224 3 E HA 0.413 4.763 4.350 -0.000 0.000 0.265 3 E C -0.570 176.030 176.600 0.001 0.000 0.878 3 E CA -0.876 55.525 56.400 0.001 0.000 0.759 3 E CB 2.573 32.273 29.700 0.001 0.000 1.164 3 E HN 0.202 nan 8.360 nan 0.000 0.414 4 L N 1.368 122.592 121.223 0.001 0.000 2.642 4 L HA 0.380 4.720 4.340 -0.000 0.000 0.229 4 L C 0.530 177.401 176.870 0.001 0.000 1.179 4 L CA -0.553 54.288 54.840 0.001 0.000 0.834 4 L CB 0.075 42.135 42.059 0.002 0.000 1.515 4 L HN 0.462 nan 8.230 nan 0.000 0.512 5 L N 1.926 123.149 121.223 0.001 0.000 2.416 5 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 5 L C -1.801 175.070 176.870 0.001 0.000 1.161 5 L CA -1.667 53.173 54.840 0.000 0.000 0.845 5 L CB -0.011 42.048 42.059 -0.000 0.000 1.119 5 L HN 0.488 nan 8.230 nan 0.000 0.464 6 P HA 0.100 nan 4.420 nan 0.000 0.275 6 P C -0.570 176.731 177.300 0.002 0.000 1.227 6 P CA -0.465 62.636 63.100 0.001 0.000 0.781 6 P CB 0.628 32.327 31.700 -0.000 0.000 0.906 7 E N 1.066 121.268 120.200 0.003 0.000 2.392 7 E HA 0.066 4.416 4.350 -0.000 0.000 0.264 7 E C -0.407 176.197 176.600 0.006 0.000 1.024 7 E CA -0.199 56.205 56.400 0.006 0.000 0.903 7 E CB 0.372 30.077 29.700 0.008 0.000 0.963 7 E HN 0.353 nan 8.360 nan 0.000 0.432 8 T N 6.433 120.992 114.554 0.008 0.000 2.871 8 T HA 0.079 4.428 4.350 -0.000 0.000 0.296 8 T C -2.165 172.543 174.700 0.014 0.000 0.998 8 T CA -0.897 61.208 62.100 0.009 0.000 1.162 8 T CB 0.277 69.150 68.868 0.009 0.000 0.947 8 T HN 0.381 nan 8.240 nan 0.000 0.536 9 P HA 0.193 nan 4.420 nan 0.000 0.268 9 P C -0.133 177.179 177.300 0.021 0.000 1.205 9 P CA -0.356 62.750 63.100 0.011 0.000 0.771 9 P CB 0.532 32.235 31.700 0.004 0.000 0.858 10 S N 2.124 117.840 115.700 0.027 0.000 2.603 10 S HA 0.233 4.703 4.470 -0.000 0.000 0.268 10 S C -0.478 174.143 174.600 0.034 0.000 1.317 10 S CA -0.351 57.879 58.200 0.050 0.000 1.012 10 S CB 0.008 63.248 63.200 0.067 0.000 0.926 10 S HN 0.321 nan 8.310 nan 0.000 0.539 11 Q N 1.136 120.964 119.800 0.047 0.000 2.416 11 Q HA 0.274 4.614 4.340 -0.000 0.000 0.281 11 Q C -0.460 175.569 176.000 0.050 0.000 1.067 11 Q CA -0.647 55.175 55.803 0.031 0.000 0.809 11 Q CB 1.553 30.301 28.738 0.016 0.000 1.418 11 Q HN 0.798 nan 8.270 nan 0.000 0.411 12 T N -0.065 114.508 114.554 0.032 0.000 2.906 12 T HA 0.157 4.507 4.350 -0.000 0.000 0.320 12 T C 1.199 175.921 174.700 0.037 0.000 1.088 12 T CA 0.787 62.912 62.100 0.040 0.000 1.120 12 T CB 0.523 69.396 68.868 0.007 0.000 1.000 12 T HN 0.634 nan 8.240 nan 0.000 0.550 13 A N 3.325 126.181 122.820 0.059 0.000 2.015 13 A HA 0.463 4.783 4.320 -0.000 0.000 0.219 13 A C 1.457 179.008 177.584 -0.056 0.000 1.163 13 A CA 1.097 53.130 52.037 -0.006 0.000 0.646 13 A CB -1.386 17.610 19.000 -0.007 0.000 0.806 13 A HN 2.030 nan 8.150 nan 0.000 0.448 14 G N -1.697 107.069 108.800 -0.057 0.000 2.746 14 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.685 14 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.685 14 G C -1.408 173.374 174.900 -0.196 0.000 1.350 14 G CA -0.205 44.822 45.100 -0.121 0.000 0.837 14 G HN 0.171 nan 8.290 nan 0.000 0.564 15 P HA -0.012 nan 4.420 nan 0.000 0.226 15 P C 0.632 177.670 177.300 -0.437 0.000 1.153 15 P CA 1.417 64.228 63.100 -0.482 0.000 0.777 15 P CB -0.011 31.217 31.700 -0.787 0.000 0.794 16 Y N -1.363 118.926 120.300 -0.019 0.000 2.571 16 Y HA 0.165 4.715 4.550 -0.001 0.000 0.275 16 Y C 2.205 178.064 175.900 -0.069 0.000 1.179 16 Y CA -1.009 57.087 58.100 -0.005 0.000 1.242 16 Y CB -1.141 37.312 38.460 -0.012 0.000 1.126 16 Y HN -0.236 nan 8.280 nan 0.000 0.524 17 V N 0.336 120.184 119.914 -0.110 0.000 2.439 17 V HA -0.377 3.743 4.120 -0.000 0.000 0.253 17 V C 1.827 177.741 176.094 -0.301 0.000 1.074 17 V CA 2.442 64.574 62.300 -0.280 0.000 1.076 17 V CB -0.250 31.332 31.823 -0.401 0.000 0.664 17 V HN 0.568 nan 8.190 nan 0.000 0.461 18 H N 0.323 119.409 119.070 0.026 0.000 2.422 18 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 18 H C 2.241 177.564 175.328 -0.008 0.000 1.098 18 H CA 2.091 58.161 56.048 0.036 0.000 1.315 18 H CB -0.462 29.406 29.762 0.176 0.000 1.382 18 H HN 0.658 nan 8.280 nan 0.000 0.523 19 I N -1.015 119.625 120.570 0.117 0.000 2.286 19 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 19 I C 2.224 178.329 176.117 -0.020 0.000 1.115 19 I CA 2.060 63.387 61.300 0.045 0.000 1.392 19 I CB -0.379 37.642 38.000 0.035 0.000 1.065 19 I HN 0.246 nan 8.210 nan 0.000 0.418 20 G N 1.102 109.861 108.800 -0.069 0.000 2.656 20 G HA2 0.217 4.177 3.960 -0.000 0.000 0.211 20 G HA3 0.217 4.177 3.960 -0.000 0.000 0.211 20 G C 1.466 176.283 174.900 -0.137 0.000 1.137 20 G CA 0.114 45.152 45.100 -0.103 0.000 0.802 20 G HN 0.422 nan 8.290 nan 0.000 0.527 21 L N -0.404 120.690 121.223 -0.214 0.000 2.966 21 L HA 0.510 4.850 4.340 -0.000 0.000 0.262 21 L C 0.813 177.680 176.870 -0.006 0.000 1.165 21 L CA 0.168 54.870 54.840 -0.230 0.000 0.978 21 L CB 0.992 42.600 42.059 -0.753 0.000 1.337 21 L HN 0.178 nan 8.230 nan 0.000 0.563 22 A N -0.181 122.646 122.820 0.012 0.000 3.464 22 A HA 0.386 4.706 4.320 -0.000 0.000 0.243 22 A C 0.484 177.996 177.584 -0.119 0.000 1.100 22 A CA -0.336 51.698 52.037 -0.004 0.000 0.957 22 A CB 0.063 19.288 19.000 0.374 0.000 1.340 22 A HN 0.061 nan 8.150 nan 0.000 0.645 23 L N 0.379 121.513 121.223 -0.149 0.000 1.963 23 L HA -0.251 4.089 4.340 -0.000 0.000 0.220 23 L C 2.435 179.212 176.870 -0.155 0.000 1.076 23 L CA 2.686 57.455 54.840 -0.117 0.000 0.772 23 L CB -0.583 41.418 42.059 -0.096 0.000 0.892 23 L HN 0.787 nan 8.230 nan 0.000 0.435 24 E N -0.926 119.111 120.200 -0.272 0.000 2.068 24 E HA -0.358 3.992 4.350 -0.000 0.000 0.207 24 E C 2.203 178.685 176.600 -0.197 0.000 1.032 24 E CA 1.585 57.835 56.400 -0.251 0.000 0.839 24 E CB -0.278 29.185 29.700 -0.395 0.000 0.758 24 E HN 0.502 nan 8.360 nan 0.000 0.457 25 A N 0.850 123.506 122.820 -0.274 0.000 1.927 25 A HA -0.248 4.071 4.320 -0.000 0.000 0.220 25 A C 2.290 179.784 177.584 -0.152 0.000 1.185 25 A CA 2.206 54.087 52.037 -0.259 0.000 0.639 25 A CB -0.839 17.977 19.000 -0.306 0.000 0.820 25 A HN 0.408 nan 8.150 nan 0.000 0.451 26 A N -1.676 121.140 122.820 -0.006 0.000 2.209 26 A HA 0.379 4.699 4.320 -0.000 0.000 0.212 26 A C 1.774 179.417 177.584 0.099 0.000 1.158 26 A CA 1.268 53.400 52.037 0.158 0.000 0.742 26 A CB -1.189 17.905 19.000 0.157 0.000 0.790 26 A HN 2.114 nan 8.150 nan 0.000 0.472 27 G N -0.442 108.371 108.800 0.021 0.000 2.289 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 27 G C -0.469 174.429 174.900 -0.003 0.000 1.089 27 G CA 0.228 45.334 45.100 0.009 0.000 0.939 27 G HN 0.503 nan 8.290 nan 0.000 0.499 28 N N 0.198 118.885 118.700 -0.022 0.000 2.328 28 N HA 0.648 5.388 4.740 -0.000 0.000 0.299 28 N C -2.361 173.125 175.510 -0.040 0.000 1.179 28 N CA -1.616 51.420 53.050 -0.025 0.000 0.793 28 N CB 2.175 40.650 38.487 -0.019 0.000 1.366 28 N HN 0.116 nan 8.380 nan 0.000 0.493 29 P HA 0.055 nan 4.420 nan 0.000 0.268 29 P C -0.234 177.042 177.300 -0.040 0.000 1.205 29 P CA 0.016 63.096 63.100 -0.033 0.000 0.771 29 P CB 0.312 31.998 31.700 -0.024 0.000 0.858 30 T N 0.747 115.274 114.554 -0.044 0.000 2.936 30 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 30 T C 0.474 175.160 174.700 -0.023 0.000 1.003 30 T CA -0.915 61.158 62.100 -0.045 0.000 1.005 30 T CB 1.338 70.167 68.868 -0.065 0.000 1.097 30 T HN 0.285 nan 8.240 nan 0.000 0.532 31 R N 0.120 120.612 120.500 -0.014 0.000 2.541 31 R HA 0.346 4.685 4.340 -0.000 0.000 0.263 31 R C 0.821 177.128 176.300 0.012 0.000 1.112 31 R CA -0.825 55.276 56.100 0.001 0.000 1.170 31 R CB 0.229 30.532 30.300 0.005 0.000 1.167 31 R HN 0.624 nan 8.270 nan 0.000 0.582 32 D N 0.814 121.226 120.400 0.019 0.000 2.123 32 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 32 D C -0.052 176.274 176.300 0.044 0.000 0.992 32 D CA 1.691 55.707 54.000 0.027 0.000 0.833 32 D CB 0.250 41.066 40.800 0.026 0.000 0.954 32 D HN 0.341 nan 8.370 nan 0.000 0.455 33 Q N 0.467 120.300 119.800 0.056 0.000 2.327 33 Q HA 0.313 4.653 4.340 -0.000 0.000 0.270 33 Q C -0.739 175.323 176.000 0.103 0.000 1.022 33 Q CA -0.533 55.324 55.803 0.090 0.000 0.773 33 Q CB 2.338 31.137 28.738 0.103 0.000 1.251 33 Q HN -0.028 nan 8.270 nan 0.000 0.457 34 E N 2.395 122.675 120.200 0.133 0.000 2.256 34 E HA 0.434 4.784 4.350 -0.000 0.000 0.267 34 E C -0.584 176.173 176.600 0.260 0.000 0.892 34 E CA -0.797 55.693 56.400 0.150 0.000 0.775 34 E CB 2.323 32.079 29.700 0.093 0.000 1.207 34 E HN 0.554 nan 8.360 nan 0.000 0.420 35 I N 2.382 123.111 120.570 0.266 0.000 2.308 35 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 35 I C 0.332 176.734 176.117 0.476 0.000 1.078 35 I CA -0.216 61.275 61.300 0.318 0.000 1.292 35 I CB 0.570 38.662 38.000 0.153 0.000 1.423 35 I HN 0.257 nan 8.210 nan 0.000 0.493 36 W N 6.001 127.396 121.300 0.160 0.000 3.630 36 W HA 0.191 4.851 4.660 -0.001 0.000 0.433 36 W C 0.537 177.106 176.519 0.084 0.000 1.279 36 W CA -0.499 56.914 57.345 0.113 0.000 0.929 36 W CB 1.204 30.731 29.460 0.112 0.000 2.266 36 W HN 0.509 nan 8.180 nan 0.000 0.658 37 N N 1.752 120.069 118.700 -0.638 0.000 2.313 37 N HA 0.037 4.777 4.740 -0.000 0.000 0.207 37 N C -0.457 175.021 175.510 -0.053 0.000 1.141 37 N CA 0.117 52.876 53.050 -0.487 0.000 0.830 37 N CB -0.093 37.947 38.487 -0.744 0.000 1.008 37 N HN 0.154 nan 8.380 nan 0.000 0.481 38 R N 0.305 120.833 120.500 0.046 0.000 2.402 38 R HA 0.335 4.675 4.340 -0.000 0.000 0.290 38 R C 0.306 176.631 176.300 0.042 0.000 1.321 38 R CA -0.413 55.755 56.100 0.113 0.000 1.283 38 R CB 0.252 30.619 30.300 0.111 0.000 1.111 38 R HN -0.011 nan 8.270 nan 0.000 0.578 39 L N 1.085 122.304 121.223 -0.007 0.000 2.156 39 L HA 0.216 4.556 4.340 -0.000 0.000 0.208 39 L C 0.804 177.574 176.870 -0.166 0.000 1.095 39 L CA 1.284 56.025 54.840 -0.165 0.000 0.770 39 L CB -0.159 41.756 42.059 -0.240 0.000 0.914 39 L HN 0.486 nan 8.230 nan 0.000 0.439 40 A N -0.804 122.048 122.820 0.054 0.000 2.342 40 A HA 0.546 4.866 4.320 -0.000 0.000 0.323 40 A C -0.208 177.477 177.584 0.168 0.000 1.125 40 A CA -0.679 51.458 52.037 0.167 0.000 0.785 40 A CB 0.734 19.858 19.000 0.208 0.000 1.221 40 A HN 0.036 nan 8.150 nan 0.000 0.463 41 K N 2.410 122.907 120.400 0.162 0.000 2.154 41 K HA 0.299 4.618 4.320 -0.000 0.000 0.264 41 K C -1.771 174.957 176.600 0.214 0.000 1.008 41 K CA -1.732 54.635 56.287 0.134 0.000 0.937 41 K CB 0.857 33.409 32.500 0.087 0.000 1.002 41 K HN 0.317 nan 8.250 nan 0.000 0.469 42 P HA -0.239 nan 4.420 nan 0.000 0.218 42 P C 0.333 177.614 177.300 -0.032 0.000 1.146 42 P CA 1.454 64.550 63.100 -0.006 0.000 0.820 42 P CB 0.059 31.731 31.700 -0.047 0.000 0.778 43 D N -1.650 118.790 120.400 0.066 0.000 2.325 43 D HA 0.096 4.736 4.640 -0.000 0.000 0.225 43 D C 0.330 176.712 176.300 0.136 0.000 1.096 43 D CA -0.236 53.802 54.000 0.062 0.000 0.844 43 D CB -0.063 40.757 40.800 0.032 0.000 0.925 43 D HN 0.012 nan 8.370 nan 0.000 0.513 44 A N 2.309 125.283 122.820 0.257 0.000 2.401 44 A HA 0.406 4.726 4.320 -0.000 0.000 0.259 44 A C -2.194 175.495 177.584 0.176 0.000 1.103 44 A CA -1.138 51.006 52.037 0.179 0.000 0.789 44 A CB 0.201 19.304 19.000 0.173 0.000 1.035 44 A HN 0.096 nan 8.150 nan 0.000 0.491 45 P HA 0.452 nan 4.420 nan 0.000 0.271 45 P C 0.447 177.687 177.300 -0.100 0.000 1.218 45 P CA 1.143 64.238 63.100 -0.008 0.000 0.780 45 P CB 0.844 32.512 31.700 -0.053 0.000 0.901 46 G N 0.998 109.757 108.800 -0.068 0.000 2.408 46 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.682 46 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.682 46 G C -1.346 173.530 174.900 -0.041 0.000 1.303 46 G CA -0.779 44.240 45.100 -0.134 0.000 0.966 46 G HN 0.667 nan 8.290 nan 0.000 0.560 47 E N 0.456 120.607 120.200 -0.082 0.000 2.105 47 E HA 0.291 4.641 4.350 -0.000 0.000 0.285 47 E C 0.070 176.662 176.600 -0.013 0.000 1.055 47 E CA -0.562 55.838 56.400 -0.000 0.000 0.843 47 E CB 0.027 29.709 29.700 -0.030 0.000 1.067 47 E HN 0.485 nan 8.360 nan 0.000 0.398 48 H N 5.677 124.750 119.070 0.003 0.000 2.899 48 H HA 0.164 4.720 4.556 -0.000 0.000 0.303 48 H C 0.382 175.749 175.328 0.065 0.000 1.042 48 H CA 0.232 56.307 56.048 0.045 0.000 1.479 48 H CB 0.298 30.093 29.762 0.053 0.000 1.493 48 H HN 0.485 nan 8.280 nan 0.000 0.534 49 I N 0.861 121.526 120.570 0.159 0.000 2.934 49 I HA 0.450 4.620 4.170 -0.000 0.000 0.306 49 I C -1.372 174.844 176.117 0.166 0.000 1.110 49 I CA -1.429 59.977 61.300 0.178 0.000 1.019 49 I CB 2.423 40.584 38.000 0.269 0.000 1.227 49 I HN 0.246 nan 8.210 nan 0.000 0.434 50 L N 4.582 125.888 121.223 0.139 0.000 2.341 50 L HA 0.687 5.026 4.340 -0.000 0.000 0.278 50 L C -1.562 175.365 176.870 0.095 0.000 1.005 50 L CA -0.292 54.574 54.840 0.043 0.000 0.818 50 L CB 1.657 43.718 42.059 0.004 0.000 1.259 50 L HN 0.652 nan 8.230 nan 0.000 0.418 51 L N 6.259 127.521 121.223 0.064 0.000 2.334 51 L HA 0.723 5.062 4.340 -0.000 0.000 0.276 51 L C -0.824 175.970 176.870 -0.126 0.000 1.014 51 L CA -0.861 54.048 54.840 0.115 0.000 0.815 51 L CB 1.824 44.057 42.059 0.291 0.000 1.268 51 L HN 0.613 nan 8.230 nan 0.000 0.428 52 L N 0.344 121.340 121.223 -0.379 0.000 2.540 52 L HA 1.048 5.388 4.340 -0.000 0.000 0.256 52 L C -0.811 175.428 176.870 -1.051 0.000 1.001 52 L CA -0.246 54.101 54.840 -0.822 0.000 0.843 52 L CB 1.463 43.273 42.059 -0.415 0.000 1.436 52 L HN 0.681 nan 8.230 nan 0.000 0.410 53 G N 0.903 108.845 108.800 -1.429 0.000 2.451 53 G HA2 0.499 4.459 3.960 -0.000 0.000 0.292 53 G HA3 0.499 4.459 3.960 -0.000 0.000 0.292 53 G C -2.154 172.387 174.900 -0.599 0.000 1.427 53 G CA -0.583 44.045 45.100 -0.787 0.000 0.792 53 G HN 0.775 nan 8.290 nan 0.000 0.498 54 Q N -1.105 118.606 119.800 -0.148 0.000 2.413 54 Q HA 0.684 5.024 4.340 -0.000 0.000 0.276 54 Q C -1.058 174.924 176.000 -0.031 0.000 1.099 54 Q CA -1.014 54.725 55.803 -0.106 0.000 0.814 54 Q CB 3.283 31.886 28.738 -0.225 0.000 1.379 54 Q HN 0.401 nan 8.270 nan 0.000 0.436 55 V N 1.860 121.704 119.914 -0.116 0.000 2.495 55 V HA 0.443 4.562 4.120 -0.000 0.000 0.298 55 V C -1.299 174.654 176.094 -0.235 0.000 1.031 55 V CA -0.741 61.543 62.300 -0.025 0.000 0.871 55 V CB 0.662 32.547 31.823 0.104 0.000 0.988 55 V HN 0.605 nan 8.190 nan 0.000 0.432 56 Y N 2.270 122.614 120.300 0.073 0.000 2.429 56 Y HA 0.563 5.113 4.550 -0.001 0.000 0.342 56 Y C 0.344 176.275 175.900 0.053 0.000 1.004 56 Y CA -1.251 56.883 58.100 0.056 0.000 1.075 56 Y CB 1.373 39.845 38.460 0.020 0.000 1.214 56 Y HN 0.822 nan 8.280 nan 0.000 0.455 57 D N -0.037 120.483 120.400 0.199 0.000 2.478 57 D HA 0.208 4.848 4.640 -0.000 0.000 0.269 57 D C 1.411 177.765 176.300 0.091 0.000 1.232 57 D CA -0.462 53.612 54.000 0.124 0.000 1.059 57 D CB 0.467 41.333 40.800 0.110 0.000 1.104 57 D HN 0.657 nan 8.370 nan 0.000 0.566 58 G N -0.951 107.880 108.800 0.053 0.000 2.498 58 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 58 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 58 G C 1.016 175.901 174.900 -0.025 0.000 1.119 58 G CA 0.171 45.282 45.100 0.019 0.000 0.766 58 G HN 0.472 nan 8.290 nan 0.000 0.552 59 N N 0.399 119.066 118.700 -0.054 0.000 2.336 59 N HA 0.087 4.827 4.740 -0.000 0.000 0.189 59 N C 1.637 176.909 175.510 -0.397 0.000 1.113 59 N CA 0.853 53.789 53.050 -0.189 0.000 0.858 59 N CB 0.441 38.848 38.487 -0.134 0.000 0.970 59 N HN 0.372 nan 8.380 nan 0.000 0.471 60 G N 0.684 109.357 108.800 -0.210 0.000 2.137 60 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.237 60 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.237 60 G C -0.424 174.491 174.900 0.024 0.000 1.002 60 G CA -0.082 44.943 45.100 -0.125 0.000 0.702 60 G HN 0.536 nan 8.290 nan 0.000 0.515 61 H N -0.757 118.441 119.070 0.214 0.000 2.463 61 H HA 0.587 5.143 4.556 -0.001 0.000 0.332 61 H C 1.015 176.417 175.328 0.123 0.000 1.127 61 H CA -1.131 55.021 56.048 0.173 0.000 1.238 61 H CB 1.194 31.012 29.762 0.094 0.000 1.478 61 H HN 0.166 nan 8.280 nan 0.000 0.499 62 L N 2.680 123.994 121.223 0.152 0.000 2.514 62 L HA -0.003 4.337 4.340 -0.000 0.000 0.280 62 L C -0.244 176.632 176.870 0.010 0.000 1.223 62 L CA -0.161 54.624 54.840 -0.092 0.000 0.864 62 L CB 0.366 42.367 42.059 -0.095 0.000 1.118 62 L HN 0.390 nan 8.230 nan 0.000 0.494 63 V N 5.139 125.043 119.914 -0.015 0.000 2.304 63 V HA 0.203 4.323 4.120 -0.000 0.000 0.269 63 V C 1.026 177.177 176.094 0.095 0.000 1.036 63 V CA -0.310 62.026 62.300 0.060 0.000 0.840 63 V CB 0.779 32.642 31.823 0.066 0.000 1.036 63 V HN 0.707 nan 8.190 nan 0.000 0.466 64 R N 2.020 122.602 120.500 0.136 0.000 2.310 64 R HA 0.060 4.399 4.340 -0.000 0.000 0.202 64 R C 0.180 176.701 176.300 0.367 0.000 0.933 64 R CA 0.439 56.669 56.100 0.216 0.000 1.054 64 R CB 0.187 30.614 30.300 0.212 0.000 0.985 64 R HN 0.835 nan 8.270 nan 0.000 0.489 65 D N -0.443 120.159 120.400 0.336 0.000 2.696 65 D HA -0.012 4.627 4.640 -0.000 0.000 0.269 65 D C -0.091 176.419 176.300 0.350 0.000 1.319 65 D CA -0.424 53.862 54.000 0.478 0.000 0.826 65 D CB 0.138 41.139 40.800 0.334 0.000 1.086 65 D HN -0.066 nan 8.370 nan 0.000 0.481 66 S N -0.246 115.638 115.700 0.306 0.000 2.601 66 S HA 0.569 5.039 4.470 -0.000 0.000 0.271 66 S C -0.404 174.400 174.600 0.340 0.000 1.305 66 S CA -0.841 57.512 58.200 0.255 0.000 1.022 66 S CB 0.952 64.257 63.200 0.175 0.000 0.940 66 S HN 0.232 nan 8.310 nan 0.000 0.525 67 F N 2.143 122.167 119.950 0.123 0.000 2.529 67 F HA 0.750 5.277 4.527 -0.001 0.000 0.320 67 F C -1.863 174.006 175.800 0.115 0.000 1.118 67 F CA -1.232 56.830 58.000 0.103 0.000 0.915 67 F CB 1.212 40.223 39.000 0.017 0.000 1.161 67 F HN 0.564 nan 8.300 nan 0.000 0.445 68 L N 4.785 125.549 121.223 -0.765 0.000 2.388 68 L HA 0.564 4.904 4.340 -0.000 0.000 0.264 68 L C -1.110 175.252 176.870 -0.846 0.000 0.998 68 L CA -0.612 53.847 54.840 -0.634 0.000 0.817 68 L CB 2.369 44.061 42.059 -0.612 0.000 1.338 68 L HN 0.546 nan 8.230 nan 0.000 0.414 69 E N 1.575 121.498 120.200 -0.462 0.000 2.248 69 E HA 0.706 5.055 4.350 -0.000 0.000 0.267 69 E C -1.258 175.214 176.600 -0.214 0.000 0.877 69 E CA -0.932 55.245 56.400 -0.372 0.000 0.759 69 E CB 3.088 32.753 29.700 -0.059 0.000 1.182 69 E HN 0.407 nan 8.360 nan 0.000 0.418 70 V N -0.359 119.366 119.914 -0.315 0.000 2.769 70 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 70 V C -1.050 175.133 176.094 0.149 0.000 1.061 70 V CA -0.809 61.434 62.300 -0.095 0.000 0.931 70 V CB 2.177 33.900 31.823 -0.167 0.000 1.010 70 V HN 0.839 nan 8.190 nan 0.000 0.433 71 W N 5.607 126.948 121.300 0.068 0.000 3.042 71 W HA 0.675 5.336 4.660 0.000 0.000 0.337 71 W C -1.477 175.181 176.519 0.231 0.000 1.086 71 W CA -0.461 57.013 57.345 0.215 0.000 1.236 71 W CB 2.185 31.806 29.460 0.267 0.000 1.381 71 W HN 1.040 nan 8.180 nan 0.000 0.472 72 Q N 3.750 123.513 119.800 -0.061 0.000 2.511 72 Q HA 0.770 5.109 4.340 -0.000 0.000 0.289 72 Q C -1.488 174.208 176.000 -0.507 0.000 1.021 72 Q CA -0.940 54.746 55.803 -0.195 0.000 0.785 72 Q CB 2.017 30.696 28.738 -0.099 0.000 1.472 72 Q HN 0.392 nan 8.270 nan 0.000 0.411 73 A N 1.218 123.512 122.820 -0.876 0.000 2.287 73 A HA 0.468 4.788 4.320 -0.000 0.000 0.273 73 A C -0.341 176.918 177.584 -0.543 0.000 1.091 73 A CA 0.011 51.453 52.037 -0.991 0.000 0.817 73 A CB 0.139 18.529 19.000 -1.016 0.000 1.069 73 A HN 0.876 nan 8.150 nan 0.000 0.492 74 D N -0.024 120.036 120.400 -0.567 0.000 2.414 74 D HA 0.375 5.014 4.640 -0.000 0.000 0.259 74 D C 1.094 177.024 176.300 -0.618 0.000 1.269 74 D CA 0.178 53.635 54.000 -0.904 0.000 1.028 74 D CB 0.336 40.655 40.800 -0.802 0.000 1.093 74 D HN 0.456 nan 8.370 nan 0.000 0.545 75 A N -0.135 122.334 122.820 -0.585 0.000 2.070 75 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 75 A C 1.643 179.052 177.584 -0.292 0.000 1.159 75 A CA 1.108 52.913 52.037 -0.388 0.000 0.656 75 A CB -0.730 18.070 19.000 -0.333 0.000 0.800 75 A HN 0.549 nan 8.150 nan 0.000 0.453 76 N N -0.758 117.776 118.700 -0.276 0.000 2.467 76 N HA 0.106 4.846 4.740 -0.000 0.000 0.184 76 N C 1.088 176.476 175.510 -0.203 0.000 1.106 76 N CA 1.051 53.980 53.050 -0.201 0.000 0.892 76 N CB 0.201 38.594 38.487 -0.158 0.000 0.969 76 N HN 0.654 nan 8.380 nan 0.000 0.454 77 G N 0.915 109.550 108.800 -0.275 0.000 2.142 77 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 77 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 77 G C -0.274 174.447 174.900 -0.299 0.000 1.015 77 G CA -0.211 44.715 45.100 -0.291 0.000 0.716 77 G HN 0.373 nan 8.290 nan 0.000 0.508 78 E N -0.657 119.361 120.200 -0.305 0.000 2.179 78 E HA 0.582 4.932 4.350 -0.000 0.000 0.275 78 E C -0.666 175.762 176.600 -0.286 0.000 0.945 78 E CA -0.938 55.332 56.400 -0.216 0.000 0.792 78 E CB 0.890 30.519 29.700 -0.118 0.000 1.125 78 E HN 0.250 nan 8.360 nan 0.000 0.397 79 Y N 2.248 122.479 120.300 -0.116 0.000 2.383 79 Y HA 0.121 4.671 4.550 -0.000 0.000 0.344 79 Y C 0.111 175.981 175.900 -0.049 0.000 0.986 79 Y CA -0.435 57.548 58.100 -0.195 0.000 1.175 79 Y CB 0.952 39.300 38.460 -0.187 0.000 1.152 79 Y HN 0.227 nan 8.280 nan 0.000 0.511 80 Q N 4.008 123.868 119.800 0.101 0.000 2.465 80 Q HA 0.082 4.422 4.340 -0.000 0.000 0.237 80 Q C 0.247 176.414 176.000 0.277 0.000 1.051 80 Q CA -0.245 55.663 55.803 0.175 0.000 0.874 80 Q CB 0.885 29.743 28.738 0.200 0.000 1.207 80 Q HN 0.815 nan 8.270 nan 0.000 0.508 81 D N 0.237 120.846 120.400 0.348 0.000 2.323 81 D HA -0.042 4.598 4.640 -0.000 0.000 0.209 81 D C 0.209 176.681 176.300 0.287 0.000 0.973 81 D CA 0.025 54.289 54.000 0.441 0.000 0.874 81 D CB 0.314 41.365 40.800 0.418 0.000 0.930 81 D HN 0.264 nan 8.370 nan 0.000 0.521 82 A N 0.752 123.696 122.820 0.207 0.000 2.807 82 A HA 0.216 4.535 4.320 -0.000 0.000 0.307 82 A C -0.803 176.876 177.584 0.158 0.000 1.532 82 A CA -0.615 51.517 52.037 0.158 0.000 1.215 82 A CB -1.100 17.964 19.000 0.107 0.000 1.127 82 A HN 0.259 nan 8.150 nan 0.000 0.543 83 Y N 3.259 123.617 120.300 0.097 0.000 2.569 83 Y HA 0.233 4.783 4.550 -0.000 0.000 0.332 83 Y C 0.229 176.173 175.900 0.072 0.000 1.120 83 Y CA 1.054 59.212 58.100 0.096 0.000 1.416 83 Y CB 0.254 38.772 38.460 0.097 0.000 1.210 83 Y HN 0.693 nan 8.280 nan 0.000 0.528 84 N N 5.687 124.173 118.700 -0.357 0.000 2.493 84 N HA 0.108 4.847 4.740 -0.000 0.000 0.279 84 N C -0.213 175.122 175.510 -0.292 0.000 1.082 84 N CA -0.480 52.464 53.050 -0.177 0.000 0.963 84 N CB 1.098 39.553 38.487 -0.054 0.000 1.627 84 N HN 0.791 nan 8.380 nan 0.000 0.499 85 L N 1.709 122.845 121.223 -0.145 0.000 2.353 85 L HA -0.024 4.315 4.340 -0.000 0.000 0.220 85 L C 1.537 178.375 176.870 -0.053 0.000 1.133 85 L CA 0.997 55.787 54.840 -0.083 0.000 0.798 85 L CB 0.009 42.090 42.059 0.037 0.000 0.922 85 L HN 0.576 nan 8.230 nan 0.000 0.445 86 E N -0.342 119.831 120.200 -0.044 0.000 2.230 86 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 86 E C 0.368 176.954 176.600 -0.022 0.000 0.987 86 E CA -0.189 56.200 56.400 -0.019 0.000 0.841 86 E CB 0.197 29.894 29.700 -0.005 0.000 0.783 86 E HN 0.439 nan 8.360 nan 0.000 0.481 87 N N 0.363 119.031 118.700 -0.052 0.000 2.416 87 N HA -0.031 4.709 4.740 -0.000 0.000 0.246 87 N C 0.452 175.957 175.510 -0.007 0.000 1.260 87 N CA 0.318 53.349 53.050 -0.033 0.000 0.897 87 N CB 0.868 39.308 38.487 -0.079 0.000 1.110 87 N HN 0.049 nan 8.380 nan 0.000 0.439 88 A N 0.943 123.789 122.820 0.044 0.000 2.016 88 A HA 0.060 4.379 4.320 -0.000 0.000 0.217 88 A C 0.254 177.927 177.584 0.148 0.000 1.162 88 A CA 0.850 52.938 52.037 0.084 0.000 0.662 88 A CB -0.151 18.905 19.000 0.094 0.000 0.812 88 A HN 0.565 nan 8.150 nan 0.000 0.450 89 F N -0.058 119.868 119.950 -0.039 0.000 2.574 89 F HA 0.508 5.034 4.527 -0.000 0.000 0.313 89 F C -1.616 174.148 175.800 -0.059 0.000 1.130 89 F CA -1.250 56.718 58.000 -0.053 0.000 0.936 89 F CB 1.448 40.404 39.000 -0.073 0.000 1.219 89 F HN -0.046 nan 8.300 nan 0.000 0.445 90 N N 3.410 121.509 118.700 -1.001 0.000 2.296 90 N HA 0.203 4.943 4.740 -0.000 0.000 0.294 90 N C -0.284 174.637 175.510 -0.981 0.000 1.033 90 N CA -0.425 52.228 53.050 -0.661 0.000 0.839 90 N CB 2.208 40.436 38.487 -0.432 0.000 1.395 90 N HN 0.564 nan 8.380 nan 0.000 0.479 91 S N 0.670 116.150 115.700 -0.367 0.000 2.522 91 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 91 S C 0.149 174.855 174.600 0.177 0.000 0.986 91 S CA 0.379 58.464 58.200 -0.192 0.000 0.929 91 S CB -0.123 62.876 63.200 -0.335 0.000 0.769 91 S HN 0.515 nan 8.310 nan 0.000 0.529 92 F N 0.852 120.959 119.950 0.263 0.000 2.508 92 F HA 0.699 5.226 4.527 -0.000 0.000 0.325 92 F C 0.234 176.172 175.800 0.229 0.000 1.090 92 F CA -0.447 57.794 58.000 0.401 0.000 0.945 92 F CB 1.389 40.681 39.000 0.487 0.000 1.156 92 F HN -0.001 nan 8.300 nan 0.000 0.463 93 G N 4.395 112.712 108.800 -0.806 0.000 2.649 93 G HA2 0.654 4.614 3.960 -0.000 0.000 0.290 93 G HA3 0.654 4.614 3.960 -0.000 0.000 0.290 93 G C -1.971 172.417 174.900 -0.854 0.000 1.426 93 G CA -1.130 43.605 45.100 -0.608 0.000 0.794 93 G HN 0.674 nan 8.290 nan 0.000 0.483 94 R N -0.650 119.518 120.500 -0.554 0.000 2.725 94 R HA 0.825 5.165 4.340 -0.000 0.000 0.277 94 R C -1.212 174.558 176.300 -0.885 0.000 0.987 94 R CA -0.756 55.008 56.100 -0.560 0.000 0.901 94 R CB 2.438 32.685 30.300 -0.088 0.000 1.207 94 R HN 0.611 nan 8.270 nan 0.000 0.463 95 T N -0.364 113.691 114.554 -0.831 0.000 2.739 95 T HA 0.796 5.146 4.350 -0.000 0.000 0.303 95 T C -1.879 172.682 174.700 -0.231 0.000 1.389 95 T CA -0.338 61.289 62.100 -0.789 0.000 1.001 95 T CB 1.958 70.536 68.868 -0.483 0.000 1.436 95 T HN 0.758 nan 8.240 nan 0.000 0.500 96 A N 0.992 123.873 122.820 0.102 0.000 2.612 96 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 96 A C -0.315 177.439 177.584 0.284 0.000 1.075 96 A CA -0.413 51.813 52.037 0.316 0.000 0.680 96 A CB 1.048 20.431 19.000 0.638 0.000 1.279 96 A HN 1.121 nan 8.150 nan 0.000 0.411 97 T N -0.194 114.517 114.554 0.261 0.000 2.882 97 T HA 0.561 4.910 4.350 -0.000 0.000 0.287 97 T C 0.526 175.233 174.700 0.012 0.000 0.992 97 T CA 0.287 62.502 62.100 0.192 0.000 1.076 97 T CB 0.646 69.644 68.868 0.216 0.000 0.961 97 T HN 1.622 nan 8.240 nan 0.000 0.490 98 T N 1.246 115.796 114.554 -0.005 0.000 2.908 98 T HA 0.088 4.438 4.350 -0.000 0.000 0.301 98 T C 0.669 175.357 174.700 -0.020 0.000 1.019 98 T CA -0.546 61.501 62.100 -0.089 0.000 1.152 98 T CB -0.233 68.630 68.868 -0.009 0.000 0.966 98 T HN 0.428 nan 8.240 nan 0.000 0.540 99 F N 1.733 121.701 119.950 0.030 0.000 2.408 99 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 99 F C 2.017 177.834 175.800 0.029 0.000 1.090 99 F CA 0.613 58.632 58.000 0.031 0.000 1.427 99 F CB -0.645 38.367 39.000 0.020 0.000 1.070 99 F HN 0.724 nan 8.300 nan 0.000 0.549 100 D N 0.055 120.552 120.400 0.161 0.000 2.458 100 D HA 0.041 4.681 4.640 -0.000 0.000 0.252 100 D C 2.180 178.521 176.300 0.068 0.000 1.221 100 D CA 0.907 54.968 54.000 0.101 0.000 0.985 100 D CB -1.054 39.790 40.800 0.073 0.000 1.050 100 D HN 0.094 nan 8.370 nan 0.000 0.411 101 A N -0.017 122.830 122.820 0.045 0.000 2.015 101 A HA 0.304 4.624 4.320 -0.000 0.000 0.219 101 A C 1.962 179.554 177.584 0.014 0.000 1.163 101 A CA 1.990 54.042 52.037 0.026 0.000 0.646 101 A CB -1.043 17.967 19.000 0.015 0.000 0.806 101 A HN 0.911 nan 8.150 nan 0.000 0.448 102 G N -0.812 108.004 108.800 0.026 0.000 2.182 102 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 102 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 102 G C -0.123 174.779 174.900 0.003 0.000 1.042 102 G CA 0.585 45.700 45.100 0.024 0.000 0.775 102 G HN 0.848 nan 8.290 nan 0.000 0.501 103 E N 0.012 120.211 120.200 -0.003 0.000 2.238 103 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 103 E C 0.634 177.235 176.600 0.002 0.000 0.887 103 E CA -1.442 54.913 56.400 -0.076 0.000 0.769 103 E CB 1.201 30.826 29.700 -0.125 0.000 1.187 103 E HN 0.417 nan 8.360 nan 0.000 0.416 104 W N 2.410 123.709 121.300 -0.002 0.000 2.576 104 W HA 0.690 5.350 4.660 -0.000 0.000 0.360 104 W C -0.901 175.599 176.519 -0.033 0.000 1.109 104 W CA -0.880 56.456 57.345 -0.016 0.000 1.237 104 W CB 0.638 30.078 29.460 -0.033 0.000 1.369 104 W HN 0.574 nan 8.180 nan 0.000 0.609 105 T N -0.510 114.207 114.554 0.272 0.000 2.883 105 T HA 0.745 5.095 4.350 -0.000 0.000 0.301 105 T C -1.729 173.039 174.700 0.114 0.000 1.158 105 T CA -0.816 61.333 62.100 0.081 0.000 1.007 105 T CB 2.349 71.181 68.868 -0.061 0.000 1.186 105 T HN 0.600 nan 8.240 nan 0.000 0.499 106 L N 1.267 122.466 121.223 -0.040 0.000 2.513 106 L HA 0.518 4.858 4.340 -0.000 0.000 0.261 106 L C -1.456 175.260 176.870 -0.257 0.000 0.945 106 L CA -0.529 54.264 54.840 -0.077 0.000 0.848 106 L CB 2.141 44.241 42.059 0.068 0.000 1.334 106 L HN 0.874 nan 8.230 nan 0.000 0.407 107 H N 2.983 122.090 119.070 0.062 0.000 2.595 107 H HA 0.582 5.138 4.556 -0.000 0.000 0.313 107 H C -0.619 174.757 175.328 0.080 0.000 1.023 107 H CA -0.236 55.864 56.048 0.087 0.000 1.218 107 H CB 1.917 31.732 29.762 0.088 0.000 1.403 107 H HN 0.645 nan 8.280 nan 0.000 0.477 108 T N 1.583 116.235 114.554 0.163 0.000 2.612 108 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 108 T C -1.052 173.672 174.700 0.040 0.000 1.148 108 T CA -0.413 61.768 62.100 0.136 0.000 1.077 108 T CB 1.081 70.029 68.868 0.133 0.000 1.591 108 T HN 0.356 nan 8.240 nan 0.000 0.479 109 V N 0.383 120.300 119.914 0.005 0.000 2.864 109 V HA 0.760 4.879 4.120 -0.000 0.000 0.314 109 V C -0.308 175.688 176.094 -0.163 0.000 1.073 109 V CA -1.091 61.100 62.300 -0.181 0.000 0.956 109 V CB 1.486 33.083 31.823 -0.378 0.000 1.023 109 V HN 0.959 nan 8.190 nan 0.000 0.435 110 K N 4.295 124.557 120.400 -0.231 0.000 2.416 110 K HA 0.359 4.678 4.320 -0.000 0.000 0.283 110 K C -2.296 174.093 176.600 -0.352 0.000 1.037 110 K CA -1.315 54.749 56.287 -0.373 0.000 0.995 110 K CB 0.621 32.822 32.500 -0.498 0.000 0.938 110 K HN 0.697 nan 8.250 nan 0.000 0.475 111 P HA 0.077 nan 4.420 nan 0.000 0.271 111 P C -0.246 176.862 177.300 -0.321 0.000 1.218 111 P CA -0.355 62.542 63.100 -0.339 0.000 0.780 111 P CB 1.039 32.545 31.700 -0.324 0.000 0.901 112 G N 1.039 109.646 108.800 -0.322 0.000 2.528 112 G HA2 0.387 4.346 3.960 -0.000 0.000 0.289 112 G HA3 0.387 4.346 3.960 -0.000 0.000 0.289 112 G C -0.486 174.287 174.900 -0.212 0.000 1.192 112 G CA -0.621 44.331 45.100 -0.246 0.000 0.921 112 G HN 0.359 nan 8.290 nan 0.000 0.512 113 V N 0.088 119.920 119.914 -0.137 0.000 2.637 113 V HA 0.327 4.447 4.120 -0.000 0.000 0.296 113 V C 0.701 176.749 176.094 -0.076 0.000 1.046 113 V CA -0.116 62.138 62.300 -0.075 0.000 1.066 113 V CB 0.950 32.751 31.823 -0.037 0.000 0.968 113 V HN 0.723 nan 8.190 nan 0.000 0.483 114 V N 2.748 122.648 119.914 -0.022 0.000 2.769 114 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 114 V C -0.380 175.747 176.094 0.055 0.000 1.061 114 V CA -1.075 61.233 62.300 0.012 0.000 0.931 114 V CB 2.180 34.033 31.823 0.050 0.000 1.010 114 V HN 0.726 nan 8.190 nan 0.000 0.433 115 N N 3.407 122.134 118.700 0.044 0.000 2.509 115 N HA 0.367 5.107 4.740 -0.000 0.000 0.287 115 N C -0.161 175.373 175.510 0.041 0.000 1.121 115 N CA -0.327 52.745 53.050 0.036 0.000 0.977 115 N CB 1.197 39.697 38.487 0.021 0.000 1.167 115 N HN 1.047 nan 8.380 nan 0.000 0.476 116 N N -0.114 118.600 118.700 0.022 0.000 2.327 116 N HA 0.138 4.878 4.740 -0.000 0.000 0.257 116 N C 0.747 176.259 175.510 0.004 0.000 1.281 116 N CA -0.217 52.835 53.050 0.004 0.000 0.942 116 N CB 0.019 38.495 38.487 -0.018 0.000 1.199 116 N HN 0.423 nan 8.380 nan 0.000 0.532 117 A N -0.540 122.276 122.820 -0.006 0.000 2.024 117 A HA 0.041 4.360 4.320 -0.000 0.000 0.220 117 A C 1.865 179.449 177.584 0.000 0.000 1.164 117 A CA 1.910 53.946 52.037 -0.002 0.000 0.643 117 A CB -1.221 17.774 19.000 -0.008 0.000 0.806 117 A HN 0.898 nan 8.150 nan 0.000 0.451 118 A N -1.725 121.094 122.820 -0.002 0.000 2.337 118 A HA 0.445 4.764 4.320 -0.000 0.000 0.227 118 A C 1.623 179.208 177.584 0.002 0.000 1.259 118 A CA 0.984 53.021 52.037 -0.000 0.000 0.870 118 A CB -1.044 17.954 19.000 -0.002 0.000 0.927 118 A HN 1.845 nan 8.150 nan 0.000 0.497 119 G N -1.292 107.510 108.800 0.005 0.000 2.148 119 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 119 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 119 G C 0.104 175.007 174.900 0.006 0.000 0.981 119 G CA 0.258 45.362 45.100 0.006 0.000 0.670 119 G HN 0.886 nan 8.290 nan 0.000 0.528 120 V N 2.058 121.975 119.914 0.006 0.000 2.439 120 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 120 V C -1.407 174.695 176.094 0.013 0.000 1.039 120 V CA -1.832 60.472 62.300 0.007 0.000 0.913 120 V CB 1.628 33.453 31.823 0.002 0.000 0.983 120 V HN 0.180 nan 8.190 nan 0.000 0.460 121 P HA 0.212 nan 4.420 nan 0.000 0.271 121 P C -0.680 176.647 177.300 0.044 0.000 1.216 121 P CA -0.019 63.097 63.100 0.028 0.000 0.776 121 P CB 0.674 32.387 31.700 0.021 0.000 0.881 122 M N 1.668 121.310 119.600 0.071 0.000 2.478 122 M HA 0.509 4.988 4.480 -0.000 0.000 0.327 122 M C 0.652 177.058 176.300 0.176 0.000 1.187 122 M CA -0.884 54.482 55.300 0.109 0.000 1.022 122 M CB 1.916 34.571 32.600 0.091 0.000 1.629 122 M HN 0.322 nan 8.290 nan 0.000 0.461 123 A N 2.651 125.630 122.820 0.264 0.000 2.406 123 A HA 0.483 4.803 4.320 -0.000 0.000 0.243 123 A C -2.414 175.351 177.584 0.302 0.000 1.082 123 A CA -1.188 51.024 52.037 0.291 0.000 0.786 123 A CB -0.799 18.435 19.000 0.390 0.000 1.029 123 A HN 0.439 nan 8.150 nan 0.000 0.495 124 P HA 0.138 nan 4.420 nan 0.000 0.262 124 P C -0.586 176.754 177.300 0.066 0.000 1.182 124 P CA 1.014 64.153 63.100 0.066 0.000 0.761 124 P CB 0.185 31.883 31.700 -0.004 0.000 0.795 125 H N 1.670 120.631 119.070 -0.181 0.000 3.017 125 H HA 0.565 5.121 4.556 -0.000 0.000 0.346 125 H C -1.479 173.709 175.328 -0.232 0.000 1.286 125 H CA -1.057 54.717 56.048 -0.455 0.000 1.120 125 H CB 0.851 30.042 29.762 -0.952 0.000 1.860 125 H HN 0.178 nan 8.280 nan 0.000 0.542 126 I N 2.156 122.578 120.570 -0.248 0.000 2.466 126 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 126 I C -0.508 175.614 176.117 0.009 0.000 1.026 126 I CA -0.807 60.414 61.300 -0.131 0.000 1.078 126 I CB 1.757 39.674 38.000 -0.138 0.000 1.249 126 I HN 0.399 nan 8.210 nan 0.000 0.429 127 N N 7.771 126.563 118.700 0.153 0.000 2.488 127 N HA 0.498 5.238 4.740 -0.000 0.000 0.274 127 N C -0.737 174.900 175.510 0.211 0.000 1.111 127 N CA -0.020 53.180 53.050 0.250 0.000 0.974 127 N CB 2.006 40.700 38.487 0.346 0.000 1.089 127 N HN 0.429 nan 8.380 nan 0.000 0.465 128 I N 0.808 121.509 120.570 0.218 0.000 2.545 128 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 128 I C -0.250 175.998 176.117 0.218 0.000 1.040 128 I CA -0.606 60.782 61.300 0.147 0.000 1.068 128 I CB 1.952 40.008 38.000 0.094 0.000 1.251 128 I HN 0.237 nan 8.210 nan 0.000 0.424 129 S N 5.794 121.570 115.700 0.127 0.000 2.519 129 S HA 0.574 5.043 4.470 -0.000 0.000 0.309 129 S C -0.882 173.639 174.600 -0.132 0.000 1.100 129 S CA -0.468 57.747 58.200 0.026 0.000 1.059 129 S CB 1.843 65.093 63.200 0.084 0.000 1.008 129 S HN 0.389 nan 8.310 nan 0.000 0.478 130 L N 4.247 125.302 121.223 -0.280 0.000 2.296 130 L HA 0.774 5.114 4.340 -0.000 0.000 0.286 130 L C -1.801 174.880 176.870 -0.317 0.000 1.023 130 L CA -0.177 54.543 54.840 -0.199 0.000 0.812 130 L CB 0.134 42.118 42.059 -0.125 0.000 1.223 130 L HN 0.522 nan 8.230 nan 0.000 0.421 131 F N 4.090 124.060 119.950 0.033 0.000 2.576 131 F HA 0.945 5.472 4.527 -0.001 0.000 0.313 131 F C 0.202 176.049 175.800 0.077 0.000 1.078 131 F CA -0.210 57.841 58.000 0.085 0.000 0.921 131 F CB 1.916 41.019 39.000 0.172 0.000 1.232 131 F HN 0.746 nan 8.300 nan 0.000 0.459 132 A N 1.474 124.424 122.820 0.216 0.000 2.489 132 A HA 0.594 4.914 4.320 -0.000 0.000 0.293 132 A C -1.187 176.430 177.584 0.054 0.000 1.004 132 A CA -1.256 50.853 52.037 0.119 0.000 0.626 132 A CB 1.179 20.239 19.000 0.099 0.000 1.345 132 A HN 0.900 nan 8.150 nan 0.000 0.447 133 R N 0.377 120.886 120.500 0.014 0.000 2.643 133 R HA 0.481 4.820 4.340 -0.000 0.000 0.270 133 R C 0.919 177.214 176.300 -0.008 0.000 1.061 133 R CA 0.822 56.908 56.100 -0.023 0.000 1.107 133 R CB 0.346 30.604 30.300 -0.070 0.000 0.999 133 R HN 2.579 nan 8.270 nan 0.000 0.460 134 G N 2.398 111.189 108.800 -0.016 0.000 2.225 134 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 134 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 134 G C 0.128 175.013 174.900 -0.025 0.000 0.988 134 G CA 0.191 45.282 45.100 -0.016 0.000 0.625 134 G HN 0.591 nan 8.290 nan 0.000 0.527 135 I N 2.150 122.707 120.570 -0.022 0.000 2.307 135 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 135 I C 1.030 177.129 176.117 -0.029 0.000 1.054 135 I CA -0.872 60.398 61.300 -0.050 0.000 1.218 135 I CB 1.064 39.024 38.000 -0.067 0.000 1.398 135 I HN -0.014 nan 8.210 nan 0.000 0.475 136 N N 5.479 124.151 118.700 -0.047 0.000 2.188 136 N HA 0.038 4.778 4.740 -0.000 0.000 0.184 136 N C 0.332 175.828 175.510 -0.023 0.000 1.018 136 N CA 1.253 54.286 53.050 -0.028 0.000 0.858 136 N CB 0.724 39.189 38.487 -0.037 0.000 0.989 136 N HN 0.509 nan 8.380 nan 0.000 0.426 137 I N 1.466 121.984 120.570 -0.086 0.000 2.619 137 I HA 0.092 4.261 4.170 -0.000 0.000 0.292 137 I C -0.278 175.664 176.117 -0.292 0.000 1.100 137 I CA -0.900 60.321 61.300 -0.133 0.000 1.043 137 I CB 1.549 39.451 38.000 -0.163 0.000 1.239 137 I HN 0.118 nan 8.210 nan 0.000 0.420 138 H N 6.648 125.498 119.070 -0.368 0.000 2.929 138 H HA 0.203 4.759 4.556 -0.001 0.000 0.358 138 H C -1.345 173.572 175.328 -0.684 0.000 1.111 138 H CA -0.218 55.415 56.048 -0.693 0.000 1.409 138 H CB 0.449 29.325 29.762 -1.477 0.000 1.373 138 H HN 0.485 nan 8.280 nan 0.000 0.610 139 L N 3.280 124.108 121.223 -0.659 0.000 2.295 139 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 139 L C 0.376 177.028 176.870 -0.363 0.000 1.035 139 L CA -0.622 53.846 54.840 -0.619 0.000 0.806 139 L CB 0.927 42.418 42.059 -0.947 0.000 1.214 139 L HN 0.555 nan 8.230 nan 0.000 0.426 140 H N 1.323 120.407 119.070 0.024 0.000 2.463 140 H HA 0.538 5.093 4.556 -0.001 0.000 0.332 140 H C -0.319 175.277 175.328 0.447 0.000 1.127 140 H CA -0.159 56.051 56.048 0.270 0.000 1.238 140 H CB 2.330 32.326 29.762 0.390 0.000 1.478 140 H HN 0.544 nan 8.280 nan 0.000 0.499 141 T N 1.745 116.645 114.554 0.576 0.000 2.671 141 T HA 0.553 4.903 4.350 -0.000 0.000 0.300 141 T C -1.012 173.981 174.700 0.489 0.000 1.238 141 T CA -0.757 61.626 62.100 0.473 0.000 1.020 141 T CB 1.784 70.864 68.868 0.353 0.000 1.503 141 T HN 0.625 nan 8.240 nan 0.000 0.497 142 R N 0.618 121.372 120.500 0.422 0.000 2.725 142 R HA 0.647 4.987 4.340 -0.000 0.000 0.277 142 R C -1.453 174.810 176.300 -0.060 0.000 0.987 142 R CA -0.839 55.398 56.100 0.228 0.000 0.901 142 R CB 2.149 32.627 30.300 0.297 0.000 1.207 142 R HN 0.534 nan 8.270 nan 0.000 0.463 143 L N 2.648 123.628 121.223 -0.405 0.000 2.325 143 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 143 L C -1.537 174.888 176.870 -0.742 0.000 1.004 143 L CA -0.575 53.734 54.840 -0.885 0.000 0.823 143 L CB 0.741 42.124 42.059 -1.128 0.000 1.236 143 L HN 0.576 nan 8.230 nan 0.000 0.415 144 Y N 3.429 123.393 120.300 -0.559 0.000 2.602 144 Y HA 0.576 5.126 4.550 -0.001 0.000 0.330 144 Y C -0.556 174.988 175.900 -0.593 0.000 1.114 144 Y CA -0.386 57.478 58.100 -0.393 0.000 1.182 144 Y CB 1.714 40.118 38.460 -0.092 0.000 1.305 144 Y HN 0.367 nan 8.280 nan 0.000 0.502 145 F N 0.616 120.576 119.950 0.017 0.000 2.450 145 F HA 0.229 4.756 4.527 -0.000 0.000 0.332 145 F C 1.069 176.913 175.800 0.072 0.000 1.093 145 F CA -1.332 56.617 58.000 -0.085 0.000 1.003 145 F CB 0.881 39.663 39.000 -0.363 0.000 1.151 145 F HN 0.546 nan 8.300 nan 0.000 0.474 146 D N 0.293 120.875 120.400 0.303 0.000 2.264 146 D HA -0.186 4.453 4.640 -0.000 0.000 0.208 146 D C 0.749 177.176 176.300 0.212 0.000 0.966 146 D CA 1.099 55.238 54.000 0.231 0.000 0.864 146 D CB -0.533 40.392 40.800 0.208 0.000 0.933 146 D HN 0.610 nan 8.370 nan 0.000 0.499 147 D N -0.171 120.390 120.400 0.269 0.000 2.336 147 D HA -0.019 4.621 4.640 -0.000 0.000 0.228 147 D C 0.238 176.617 176.300 0.131 0.000 1.120 147 D CA -0.062 54.049 54.000 0.186 0.000 0.839 147 D CB -0.133 40.790 40.800 0.204 0.000 0.932 147 D HN 0.101 nan 8.370 nan 0.000 0.509 148 E N 0.028 120.314 120.200 0.145 0.000 3.157 148 E HA 0.303 4.652 4.350 -0.000 0.000 0.203 148 E C 1.092 177.752 176.600 0.100 0.000 0.982 148 E CA -0.231 56.236 56.400 0.113 0.000 1.217 148 E CB 0.957 30.745 29.700 0.147 0.000 1.123 148 E HN 0.278 nan 8.360 nan 0.000 0.457 149 A N 0.964 123.833 122.820 0.082 0.000 1.892 149 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 149 A C 2.110 179.718 177.584 0.040 0.000 1.188 149 A CA 1.627 53.698 52.037 0.057 0.000 0.631 149 A CB -0.281 18.748 19.000 0.049 0.000 0.822 149 A HN 0.262 nan 8.150 nan 0.000 0.447 150 Q N -0.870 118.952 119.800 0.037 0.000 2.061 150 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 150 Q C 2.471 178.488 176.000 0.028 0.000 0.984 150 Q CA 1.586 57.405 55.803 0.026 0.000 0.846 150 Q CB -0.415 28.335 28.738 0.021 0.000 0.902 150 Q HN 0.704 nan 8.270 nan 0.000 0.421 151 A N 1.513 124.359 122.820 0.043 0.000 1.898 151 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 151 A C 1.774 179.393 177.584 0.058 0.000 1.181 151 A CA 1.422 53.492 52.037 0.055 0.000 0.620 151 A CB -0.463 18.580 19.000 0.072 0.000 0.819 151 A HN 0.292 nan 8.150 nan 0.000 0.442 152 N N 0.883 119.618 118.700 0.058 0.000 2.104 152 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 152 N C 1.828 177.312 175.510 -0.042 0.000 1.024 152 N CA 1.627 54.677 53.050 0.000 0.000 0.853 152 N CB -0.681 37.800 38.487 -0.010 0.000 1.008 152 N HN 0.472 nan 8.380 nan 0.000 0.424 153 A N 1.062 123.873 122.820 -0.015 0.000 1.978 153 A HA -0.139 4.180 4.320 -0.000 0.000 0.220 153 A C 1.827 179.400 177.584 -0.019 0.000 1.170 153 A CA 1.451 53.476 52.037 -0.019 0.000 0.636 153 A CB -0.222 18.774 19.000 -0.005 0.000 0.810 153 A HN 0.320 nan 8.150 nan 0.000 0.448 154 K N -1.581 118.814 120.400 -0.007 0.000 2.358 154 K HA 0.149 4.469 4.320 -0.000 0.000 0.197 154 K C 0.036 176.635 176.600 -0.001 0.000 1.025 154 K CA -0.275 56.010 56.287 -0.003 0.000 1.104 154 K CB 0.016 32.521 32.500 0.008 0.000 0.855 154 K HN 0.384 nan 8.250 nan 0.000 0.531 155 C N 3.960 123.254 119.300 -0.010 0.000 2.651 155 C HA 0.100 4.560 4.460 -0.000 0.000 0.410 155 C C -0.839 174.137 174.990 -0.023 0.000 1.372 155 C CA -1.812 57.206 59.018 0.001 0.000 1.707 155 C CB 0.407 28.144 27.740 -0.004 0.000 2.501 155 C HN 0.342 nan 8.230 nan 0.000 0.598 156 P HA -0.093 nan 4.420 nan 0.000 0.220 156 P C 1.525 178.802 177.300 -0.039 0.000 1.148 156 P CA 1.380 64.466 63.100 -0.023 0.000 0.803 156 P CB 0.059 31.747 31.700 -0.020 0.000 0.782 157 V N 0.012 119.894 119.914 -0.053 0.000 2.255 157 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 157 V C 2.643 178.715 176.094 -0.037 0.000 1.038 157 V CA 1.259 63.507 62.300 -0.086 0.000 1.008 157 V CB -1.337 30.390 31.823 -0.160 0.000 0.645 157 V HN -0.017 nan 8.190 nan 0.000 0.449 158 L N 0.863 122.044 121.223 -0.071 0.000 2.081 158 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 158 L C 2.187 179.026 176.870 -0.053 0.000 1.080 158 L CA 1.824 56.592 54.840 -0.119 0.000 0.754 158 L CB -1.130 40.720 42.059 -0.349 0.000 0.893 158 L HN 0.375 nan 8.230 nan 0.000 0.433 159 N N -0.792 117.881 118.700 -0.045 0.000 2.453 159 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 159 N C 1.780 177.290 175.510 -0.001 0.000 1.041 159 N CA 0.786 53.822 53.050 -0.024 0.000 0.900 159 N CB -0.012 38.461 38.487 -0.023 0.000 0.961 159 N HN 0.400 nan 8.380 nan 0.000 0.443 160 L N 0.705 121.936 121.223 0.014 0.000 2.291 160 L HA 0.058 4.398 4.340 -0.000 0.000 0.214 160 L C 0.554 177.458 176.870 0.058 0.000 1.120 160 L CA 0.348 55.209 54.840 0.035 0.000 0.799 160 L CB -0.092 41.990 42.059 0.039 0.000 0.925 160 L HN 0.007 nan 8.230 nan 0.000 0.446 161 I N 0.356 120.964 120.570 0.064 0.000 2.421 161 I HA -0.048 4.122 4.170 -0.000 0.000 0.291 161 I C 1.473 177.603 176.117 0.021 0.000 1.089 161 I CA 0.046 61.379 61.300 0.055 0.000 1.354 161 I CB 0.638 38.668 38.000 0.051 0.000 1.413 161 I HN 0.147 nan 8.210 nan 0.000 0.513 162 E N 4.078 124.290 120.200 0.020 0.000 2.068 162 E HA -0.225 4.125 4.350 -0.000 0.000 0.207 162 E C 0.422 177.022 176.600 -0.000 0.000 1.032 162 E CA 1.359 57.765 56.400 0.010 0.000 0.839 162 E CB 0.072 29.778 29.700 0.010 0.000 0.758 162 E HN 0.565 nan 8.360 nan 0.000 0.457 163 Q N 0.324 120.121 119.800 -0.005 0.000 2.349 163 Q HA 0.096 4.436 4.340 -0.000 0.000 0.254 163 Q C -1.709 174.281 176.000 -0.018 0.000 0.980 163 Q CA -1.837 53.958 55.803 -0.012 0.000 0.924 163 Q CB 1.208 29.937 28.738 -0.015 0.000 1.209 163 Q HN 0.107 nan 8.270 nan 0.000 0.445 164 P HA -0.210 nan 4.420 nan 0.000 0.217 164 P C 0.435 177.720 177.300 -0.025 0.000 1.148 164 P CA 1.351 64.437 63.100 -0.022 0.000 0.828 164 P CB 0.575 32.264 31.700 -0.019 0.000 0.783 165 Q N -0.069 119.716 119.800 -0.024 0.000 2.170 165 Q HA -0.084 4.255 4.340 -0.000 0.000 0.203 165 Q C 2.330 178.308 176.000 -0.036 0.000 0.976 165 Q CA 1.337 57.123 55.803 -0.027 0.000 0.858 165 Q CB -0.886 27.837 28.738 -0.026 0.000 0.907 165 Q HN 0.345 nan 8.270 nan 0.000 0.433 166 R N 0.285 120.761 120.500 -0.040 0.000 2.115 166 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 166 R C 2.173 178.439 176.300 -0.057 0.000 1.111 166 R CA 0.831 56.897 56.100 -0.056 0.000 0.976 166 R CB -0.145 30.119 30.300 -0.060 0.000 0.870 166 R HN 0.239 nan 8.270 nan 0.000 0.445 167 R N 1.014 121.487 120.500 -0.045 0.000 2.105 167 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 167 R C 1.949 178.225 176.300 -0.040 0.000 1.135 167 R CA 1.449 57.518 56.100 -0.052 0.000 0.967 167 R CB -0.128 30.133 30.300 -0.064 0.000 0.861 167 R HN 0.358 nan 8.270 nan 0.000 0.442 168 E N -0.303 119.881 120.200 -0.027 0.000 2.209 168 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 168 E C 1.873 178.486 176.600 0.022 0.000 0.993 168 E CA 1.627 58.025 56.400 -0.003 0.000 0.819 168 E CB -0.121 29.574 29.700 -0.007 0.000 0.745 168 E HN 0.481 nan 8.360 nan 0.000 0.477 169 T N -0.900 113.651 114.554 -0.003 0.000 3.007 169 T HA -0.063 4.287 4.350 -0.000 0.000 0.270 169 T C 1.652 176.421 174.700 0.115 0.000 1.107 169 T CA 0.632 62.725 62.100 -0.011 0.000 1.118 169 T CB -0.089 68.719 68.868 -0.101 0.000 0.889 169 T HN 0.105 nan 8.240 nan 0.000 0.506 170 L N -0.101 121.220 121.223 0.163 0.000 2.607 170 L HA 0.461 4.801 4.340 -0.000 0.000 0.228 170 L C 0.279 177.335 176.870 0.310 0.000 1.123 170 L CA -0.127 54.910 54.840 0.330 0.000 0.890 170 L CB -0.013 42.179 42.059 0.222 0.000 1.103 170 L HN 0.267 nan 8.230 nan 0.000 0.468 171 I N 0.853 121.563 120.570 0.234 0.000 2.304 171 I HA 0.260 4.429 4.170 -0.000 0.000 0.291 171 I C 0.718 176.968 176.117 0.222 0.000 1.018 171 I CA -0.238 61.163 61.300 0.168 0.000 1.260 171 I CB 1.364 39.430 38.000 0.110 0.000 1.390 171 I HN -0.042 nan 8.210 nan 0.000 0.475 172 A N 5.304 128.203 122.820 0.131 0.000 2.407 172 A HA 0.636 4.955 4.320 -0.000 0.000 0.248 172 A C 0.330 178.087 177.584 0.288 0.000 1.082 172 A CA -0.466 51.708 52.037 0.228 0.000 0.785 172 A CB 0.237 19.254 19.000 0.028 0.000 1.020 172 A HN 0.709 nan 8.150 nan 0.000 0.489 173 K N 2.392 122.960 120.400 0.280 0.000 2.263 173 K HA 0.469 4.789 4.320 -0.000 0.000 0.272 173 K C 0.140 176.866 176.600 0.209 0.000 1.033 173 K CA -0.573 55.848 56.287 0.222 0.000 0.884 173 K CB 0.493 33.071 32.500 0.130 0.000 1.107 173 K HN 0.913 nan 8.250 nan 0.000 0.460 174 R N 1.229 121.837 120.500 0.180 0.000 2.590 174 R HA 0.436 4.776 4.340 -0.000 0.000 0.274 174 R C 0.220 176.440 176.300 -0.132 0.000 1.061 174 R CA 0.687 56.692 56.100 -0.158 0.000 1.081 174 R CB -0.102 30.113 30.300 -0.142 0.000 0.984 174 R HN 1.034 nan 8.270 nan 0.000 0.448 175 C N 0.491 119.661 119.300 -0.217 0.000 3.251 175 C HA 0.678 5.138 4.460 -0.000 0.000 0.376 175 C C -1.070 173.836 174.990 -0.142 0.000 1.791 175 C CA -0.949 57.995 59.018 -0.122 0.000 1.163 175 C CB 1.284 28.984 27.740 -0.068 0.000 2.128 175 C HN 0.901 nan 8.230 nan 0.000 0.429 176 E N -0.473 119.676 120.200 -0.085 0.000 2.317 176 E HA 0.760 5.110 4.350 -0.000 0.000 0.270 176 E C -1.845 174.730 176.600 -0.042 0.000 0.885 176 E CA -0.524 55.837 56.400 -0.066 0.000 0.760 176 E CB 2.354 32.025 29.700 -0.048 0.000 1.227 176 E HN 0.697 nan 8.360 nan 0.000 0.434 177 V N 4.233 124.130 119.914 -0.029 0.000 2.488 177 V HA 0.229 4.349 4.120 -0.000 0.000 0.293 177 V C -0.938 175.157 176.094 0.003 0.000 1.027 177 V CA -0.757 61.535 62.300 -0.013 0.000 0.862 177 V CB 1.699 33.514 31.823 -0.013 0.000 1.008 177 V HN 0.944 nan 8.190 nan 0.000 0.428 178 D N 4.037 124.439 120.400 0.003 0.000 2.689 178 D HA -0.190 4.450 4.640 -0.000 0.000 0.237 178 D C 1.329 177.633 176.300 0.006 0.000 1.148 178 D CA 1.484 55.489 54.000 0.009 0.000 0.656 178 D CB -0.841 39.971 40.800 0.020 0.000 1.050 178 D HN 1.472 nan 8.370 nan 0.000 0.426 179 G N 0.184 108.982 108.800 -0.002 0.000 2.233 179 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.270 179 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.270 179 G C 0.284 175.181 174.900 -0.005 0.000 1.011 179 G CA 1.198 46.295 45.100 -0.006 0.000 0.762 179 G HN 0.643 nan 8.290 nan 0.000 0.511 180 K N -0.039 120.360 120.400 -0.002 0.000 2.208 180 K HA 0.558 4.878 4.320 -0.000 0.000 0.247 180 K C 0.100 176.688 176.600 -0.020 0.000 0.953 180 K CA -0.523 55.768 56.287 0.006 0.000 0.837 180 K CB 0.990 33.512 32.500 0.036 0.000 1.131 180 K HN -0.000 nan 8.250 nan 0.000 0.431 181 T N 1.970 116.510 114.554 -0.022 0.000 2.799 181 T HA 0.358 4.707 4.350 -0.000 0.000 0.296 181 T C -0.464 174.183 174.700 -0.089 0.000 0.947 181 T CA -0.228 61.820 62.100 -0.086 0.000 1.141 181 T CB 0.745 69.575 68.868 -0.065 0.000 0.891 181 T HN 0.597 nan 8.240 nan 0.000 0.533 182 A N 3.489 126.185 122.820 -0.207 0.000 2.527 182 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 182 A C -1.801 175.591 177.584 -0.319 0.000 1.117 182 A CA -0.913 51.044 52.037 -0.132 0.000 0.723 182 A CB 1.356 20.318 19.000 -0.063 0.000 1.313 182 A HN 0.731 nan 8.150 nan 0.000 0.411 183 Y N -0.303 120.044 120.300 0.079 0.000 2.421 183 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 183 Y C 0.148 176.075 175.900 0.045 0.000 0.996 183 Y CA -0.577 57.585 58.100 0.103 0.000 1.046 183 Y CB 1.952 40.524 38.460 0.187 0.000 1.226 183 Y HN 0.785 nan 8.280 nan 0.000 0.445 184 R N 3.096 123.711 120.500 0.192 0.000 2.294 184 R HA 0.576 4.916 4.340 -0.000 0.000 0.319 184 R C -2.034 174.402 176.300 0.226 0.000 0.984 184 R CA -0.477 55.683 56.100 0.100 0.000 0.861 184 R CB 0.562 30.883 30.300 0.035 0.000 1.104 184 R HN 0.663 nan 8.270 nan 0.000 0.451 185 F N 4.725 124.679 119.950 0.007 0.000 2.646 185 F HA 0.350 4.877 4.527 -0.001 0.000 0.364 185 F C -1.207 174.693 175.800 0.166 0.000 1.137 185 F CA -0.954 57.112 58.000 0.110 0.000 1.085 185 F CB 0.975 40.089 39.000 0.190 0.000 1.331 185 F HN 0.534 nan 8.300 nan 0.000 0.472 186 D N 5.884 126.168 120.400 -0.192 0.000 2.225 186 D HA 0.439 5.078 4.640 -0.000 0.000 0.249 186 D C -0.062 176.031 176.300 -0.345 0.000 1.052 186 D CA 0.141 54.076 54.000 -0.108 0.000 0.909 186 D CB 2.249 43.091 40.800 0.071 0.000 1.186 186 D HN 0.387 nan 8.370 nan 0.000 0.431 187 I N 1.682 122.199 120.570 -0.089 0.000 2.406 187 I HA 0.299 4.468 4.170 -0.000 0.000 0.290 187 I C 0.231 176.417 176.117 0.114 0.000 0.999 187 I CA -0.702 60.554 61.300 -0.074 0.000 1.124 187 I CB 1.395 39.441 38.000 0.078 0.000 1.289 187 I HN -0.041 nan 8.210 nan 0.000 0.441 188 R N 6.395 126.933 120.500 0.062 0.000 2.275 188 R HA 0.452 4.792 4.340 -0.000 0.000 0.326 188 R C 0.651 177.050 176.300 0.165 0.000 0.973 188 R CA -0.490 55.677 56.100 0.112 0.000 0.854 188 R CB 1.706 32.002 30.300 -0.007 0.000 1.156 188 R HN 0.684 nan 8.270 nan 0.000 0.487 189 I N 0.807 121.514 120.570 0.229 0.000 2.394 189 I HA -0.188 3.981 4.170 -0.000 0.000 0.251 189 I C 0.962 177.213 176.117 0.224 0.000 1.136 189 I CA 1.363 62.837 61.300 0.291 0.000 1.425 189 I CB 0.117 38.193 38.000 0.128 0.000 1.079 189 I HN 0.494 nan 8.210 nan 0.000 0.425 190 Q N -0.299 119.575 119.800 0.124 0.000 2.340 190 Q HA 0.463 4.803 4.340 -0.000 0.000 0.276 190 Q C -0.259 175.759 176.000 0.030 0.000 1.048 190 Q CA 0.127 55.973 55.803 0.072 0.000 0.832 190 Q CB 2.206 30.975 28.738 0.051 0.000 1.373 190 Q HN 0.287 nan 8.270 nan 0.000 0.409 191 G N 2.379 111.186 108.800 0.012 0.000 2.488 191 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.237 191 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.237 191 G C -0.613 174.269 174.900 -0.030 0.000 1.209 191 G CA -0.019 45.074 45.100 -0.013 0.000 0.929 191 G HN 0.751 nan 8.290 nan 0.000 0.578 192 E N 1.662 121.835 120.200 -0.045 0.000 2.585 192 E HA 0.350 4.700 4.350 -0.000 0.000 0.252 192 E C 1.444 178.001 176.600 -0.072 0.000 0.981 192 E CA 1.356 57.721 56.400 -0.058 0.000 0.943 192 E CB -0.502 29.156 29.700 -0.070 0.000 0.923 192 E HN 2.330 nan 8.360 nan 0.000 0.486 193 G N 3.959 112.716 108.800 -0.070 0.000 2.179 193 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.257 193 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.257 193 G C 0.131 174.974 174.900 -0.095 0.000 1.010 193 G CA 0.577 45.626 45.100 -0.084 0.000 0.736 193 G HN 0.709 nan 8.290 nan 0.000 0.513 194 E N 0.922 121.075 120.200 -0.078 0.000 2.652 194 E HA 0.208 4.558 4.350 -0.000 0.000 0.255 194 E C 0.612 177.098 176.600 -0.189 0.000 0.952 194 E CA 0.486 56.837 56.400 -0.081 0.000 0.947 194 E CB 0.199 29.878 29.700 -0.034 0.000 0.912 194 E HN 0.246 nan 8.360 nan 0.000 0.489 195 T N 3.672 118.044 114.554 -0.303 0.000 2.916 195 T HA 0.073 4.422 4.350 -0.000 0.000 0.303 195 T C -0.002 174.170 174.700 -0.879 0.000 1.025 195 T CA -0.644 61.133 62.100 -0.538 0.000 1.142 195 T CB 0.922 69.422 68.868 -0.614 0.000 0.947 195 T HN 0.279 nan 8.240 nan 0.000 0.544 196 V N 4.287 123.817 119.914 -0.641 0.000 2.740 196 V HA 0.230 4.350 4.120 -0.000 0.000 0.303 196 V C -0.248 175.259 176.094 -0.977 0.000 1.054 196 V CA 0.334 62.243 62.300 -0.651 0.000 1.106 196 V CB -0.197 31.337 31.823 -0.482 0.000 0.957 196 V HN 0.641 nan 8.190 nan 0.000 0.486 197 F N 3.893 123.635 119.950 -0.347 0.000 2.546 197 F HA 0.710 5.237 4.527 -0.000 0.000 0.320 197 F C -0.297 175.347 175.800 -0.260 0.000 1.076 197 F CA -0.873 56.961 58.000 -0.278 0.000 0.928 197 F CB 1.483 40.415 39.000 -0.113 0.000 1.189 197 F HN 0.227 nan 8.300 nan 0.000 0.465 198 F N 0.419 120.573 119.950 0.340 0.000 2.523 198 F HA 0.497 5.023 4.527 -0.001 0.000 0.329 198 F C -0.298 175.612 175.800 0.183 0.000 1.061 198 F CA -1.070 57.093 58.000 0.272 0.000 0.967 198 F CB 1.332 40.551 39.000 0.366 0.000 1.218 198 F HN 0.272 nan 8.300 nan 0.000 0.480 199 D N 1.102 121.705 120.400 0.339 0.000 2.649 199 D HA 0.585 5.225 4.640 -0.000 0.000 0.249 199 D C -1.209 175.159 176.300 0.113 0.000 1.112 199 D CA -0.163 53.875 54.000 0.063 0.000 0.850 199 D CB 1.194 42.020 40.800 0.044 0.000 1.399 199 D HN 0.279 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.953 119.950 0.005 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 200 F CB 0.000 38.937 39.000 -0.105 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574