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 3kr3_1_L DATA FIRST_RESID 1 DATA SEQUENCE QDIQMTQSPS SLSASVGDRV TITcRASQSI SNYLNWYQQK PGKAPKLLIY DATA SEQUENCE TASTLQSGVP SRFSGSASGT DFTLTINSLQ PEDFATYScQ QSYNSPWTFG DATA SEQUENCE QGTKVEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTQEDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.986 176.000 -0.024 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 D N 1.892 122.276 120.400 -0.027 0.000 2.455 2 D HA 0.183 4.833 4.640 0.018 0.000 0.241 2 D C -0.025 176.259 176.300 -0.027 0.000 1.138 2 D CA 0.385 54.363 54.000 -0.037 0.000 0.877 2 D CB 0.546 41.327 40.800 -0.032 0.000 1.187 2 D HN 0.378 nan 8.370 nan 0.000 0.451 3 I N 2.482 123.030 120.570 -0.037 0.000 2.533 3 I HA -0.017 4.163 4.170 0.018 0.000 0.284 3 I C 0.790 176.894 176.117 -0.022 0.000 1.109 3 I CA -0.039 61.243 61.300 -0.029 0.000 1.412 3 I CB 0.263 38.241 38.000 -0.037 0.000 1.396 3 I HN 0.045 nan 8.210 nan 0.000 0.543 4 Q N 6.328 126.123 119.800 -0.009 0.000 2.230 4 Q HA 0.556 4.907 4.340 0.018 0.000 0.253 4 Q C -0.817 175.185 176.000 0.002 0.000 0.919 4 Q CA -0.769 55.035 55.803 0.002 0.000 0.908 4 Q CB 2.154 30.898 28.738 0.011 0.000 1.245 4 Q HN 0.456 nan 8.270 nan 0.000 0.437 5 M N 1.521 121.125 119.600 0.008 0.000 2.383 5 M HA 0.458 4.949 4.480 0.018 0.000 0.325 5 M C -0.716 175.601 176.300 0.029 0.000 1.092 5 M CA -0.373 54.928 55.300 0.001 0.000 0.961 5 M CB 1.774 34.362 32.600 -0.020 0.000 1.672 5 M HN 0.503 nan 8.290 nan 0.000 0.438 6 T N 3.336 117.914 114.554 0.040 0.000 2.879 6 T HA 0.548 4.909 4.350 0.018 0.000 0.290 6 T C -0.532 174.223 174.700 0.091 0.000 0.993 6 T CA -0.661 61.476 62.100 0.063 0.000 0.975 6 T CB 1.961 70.864 68.868 0.059 0.000 0.981 6 T HN 0.519 nan 8.240 nan 0.000 0.439 7 Q N 1.382 121.249 119.800 0.112 0.000 2.301 7 Q HA 0.796 5.147 4.340 0.018 0.000 0.267 7 Q C -0.747 175.338 176.000 0.143 0.000 1.035 7 Q CA -1.074 54.826 55.803 0.161 0.000 0.856 7 Q CB 2.170 31.030 28.738 0.203 0.000 1.337 7 Q HN 0.744 nan 8.270 nan 0.000 0.450 8 S N 0.246 116.040 115.700 0.158 0.000 2.548 8 S HA 0.679 5.159 4.470 0.018 0.000 0.276 8 S C -2.803 171.869 174.600 0.120 0.000 1.129 8 S CA -1.351 56.922 58.200 0.121 0.000 0.931 8 S CB 2.060 65.317 63.200 0.096 0.000 1.068 8 S HN 0.357 nan 8.310 nan 0.000 0.480 9 P HA 0.331 nan 4.420 nan 0.000 0.279 9 P C 0.756 178.121 177.300 0.108 0.000 1.276 9 P CA -0.678 62.477 63.100 0.091 0.000 0.801 9 P CB 0.798 32.543 31.700 0.076 0.000 1.127 10 S N -1.243 114.515 115.700 0.096 0.000 2.481 10 S HA 0.039 4.519 4.470 0.018 0.000 0.231 10 S C 0.859 175.525 174.600 0.109 0.000 0.996 10 S CA 0.460 58.721 58.200 0.102 0.000 0.942 10 S CB -0.827 62.423 63.200 0.084 0.000 0.768 10 S HN 0.753 nan 8.310 nan 0.000 0.520 11 S N 0.293 116.056 115.700 0.105 0.000 2.587 11 S HA 0.728 5.208 4.470 0.018 0.000 0.269 11 S C -1.423 173.241 174.600 0.107 0.000 1.154 11 S CA -1.064 57.206 58.200 0.116 0.000 0.824 11 S CB 1.423 64.692 63.200 0.114 0.000 1.118 11 S HN 0.855 nan 8.310 nan 0.000 0.462 12 L N -1.984 119.309 121.223 0.118 0.000 2.671 12 L HA 0.994 5.344 4.340 0.018 0.000 0.259 12 L C -0.822 176.124 176.870 0.127 0.000 1.021 12 L CA -0.615 54.287 54.840 0.103 0.000 0.871 12 L CB 1.513 43.619 42.059 0.078 0.000 1.472 12 L HN 0.820 nan 8.230 nan 0.000 0.410 13 S N 0.355 116.126 115.700 0.117 0.000 2.557 13 S HA 0.982 5.463 4.470 0.018 0.000 0.291 13 S C -0.895 173.765 174.600 0.099 0.000 1.116 13 S CA 0.340 58.624 58.200 0.139 0.000 0.992 13 S CB 1.237 64.535 63.200 0.163 0.000 1.028 13 S HN 1.511 nan 8.310 nan 0.000 0.484 14 A N 3.074 125.945 122.820 0.084 0.000 2.606 14 A HA 0.812 5.143 4.320 0.018 0.000 0.293 14 A C -0.580 177.019 177.584 0.025 0.000 1.082 14 A CA -0.689 51.374 52.037 0.043 0.000 0.685 14 A CB 1.567 20.579 19.000 0.019 0.000 1.284 14 A HN 0.684 nan 8.150 nan 0.000 0.408 15 S N -0.138 115.564 115.700 0.003 0.000 2.610 15 S HA 0.468 4.948 4.470 0.018 0.000 0.273 15 S C 0.310 174.893 174.600 -0.029 0.000 1.274 15 S CA -0.514 57.676 58.200 -0.017 0.000 1.023 15 S CB 1.323 64.514 63.200 -0.015 0.000 0.962 15 S HN 0.729 nan 8.310 nan 0.000 0.523 16 V N 2.459 122.349 119.914 -0.041 0.000 2.720 16 V HA 0.282 4.413 4.120 0.018 0.000 0.307 16 V C 1.525 177.593 176.094 -0.044 0.000 1.071 16 V CA 1.728 64.003 62.300 -0.043 0.000 1.199 16 V CB 0.050 31.845 31.823 -0.047 0.000 0.900 16 V HN 1.282 nan 8.190 nan 0.000 0.494 17 G N 3.555 112.324 108.800 -0.052 0.000 2.176 17 G HA2 -0.198 3.773 3.960 0.018 0.000 0.253 17 G HA3 -0.198 3.773 3.960 0.018 0.000 0.253 17 G C -0.025 174.840 174.900 -0.059 0.000 0.979 17 G CA 0.187 45.254 45.100 -0.055 0.000 0.641 17 G HN 0.686 nan 8.290 nan 0.000 0.530 18 D N -0.294 120.071 120.400 -0.059 0.000 2.354 18 D HA 0.513 5.164 4.640 0.018 0.000 0.247 18 D C 0.769 177.018 176.300 -0.085 0.000 1.138 18 D CA -0.387 53.578 54.000 -0.058 0.000 0.958 18 D CB 0.631 41.405 40.800 -0.044 0.000 1.144 18 D HN 0.340 nan 8.370 nan 0.000 0.458 19 R N 0.736 121.187 120.500 -0.082 0.000 2.229 19 R HA 0.452 4.802 4.340 0.018 0.000 0.328 19 R C -1.333 174.906 176.300 -0.102 0.000 1.009 19 R CA -0.505 55.533 56.100 -0.104 0.000 0.864 19 R CB 0.522 30.769 30.300 -0.089 0.000 1.085 19 R HN 0.130 nan 8.270 nan 0.000 0.453 20 V N 3.817 123.647 119.914 -0.141 0.000 2.459 20 V HA 0.362 4.493 4.120 0.018 0.000 0.295 20 V C -0.333 175.663 176.094 -0.163 0.000 1.029 20 V CA -0.485 61.733 62.300 -0.137 0.000 0.874 20 V CB 2.128 33.853 31.823 -0.164 0.000 0.985 20 V HN 0.818 nan 8.190 nan 0.000 0.438 21 T N 6.420 120.901 114.554 -0.121 0.000 2.815 21 T HA 0.653 5.013 4.350 0.018 0.000 0.289 21 T C -0.494 174.149 174.700 -0.095 0.000 1.000 21 T CA -0.086 61.943 62.100 -0.118 0.000 0.958 21 T CB 0.690 69.516 68.868 -0.071 0.000 0.944 21 T HN 0.366 nan 8.240 nan 0.000 0.442 22 I N 2.678 123.158 120.570 -0.151 0.000 2.433 22 I HA 0.391 4.572 4.170 0.018 0.000 0.292 22 I C 0.328 176.483 176.117 0.064 0.000 1.001 22 I CA -0.584 60.680 61.300 -0.060 0.000 1.119 22 I CB 2.094 40.020 38.000 -0.122 0.000 1.289 22 I HN 0.452 nan 8.210 nan 0.000 0.438 23 T N 4.402 119.078 114.554 0.203 0.000 2.867 23 T HA 0.364 4.724 4.350 0.018 0.000 0.282 23 T C -0.883 174.068 174.700 0.418 0.000 1.000 23 T CA -0.393 61.882 62.100 0.292 0.000 1.042 23 T CB 1.377 70.346 68.868 0.169 0.000 0.973 23 T HN 0.633 nan 8.240 nan 0.000 0.465 24 c N 3.923 122.799 118.600 0.461 0.000 2.498 24 c HA 0.762 5.343 4.570 0.018 0.000 0.316 24 c C -0.543 173.693 174.090 0.244 0.000 1.209 24 c CA -0.690 55.798 56.329 0.265 0.000 1.518 24 c CB 0.409 42.916 42.510 -0.005 0.000 2.147 24 c HN 0.969 nan 8.230 nan 0.000 0.483 25 R N 2.941 123.534 120.500 0.154 0.000 2.740 25 R HA 0.769 5.119 4.340 0.018 0.000 0.282 25 R C -0.679 175.672 176.300 0.085 0.000 0.969 25 R CA -0.333 55.856 56.100 0.149 0.000 0.918 25 R CB 1.982 32.344 30.300 0.103 0.000 1.175 25 R HN 0.856 nan 8.270 nan 0.000 0.464 26 A N 0.511 123.385 122.820 0.090 0.000 2.312 26 A HA 0.316 4.647 4.320 0.018 0.000 0.328 26 A C 0.753 178.353 177.584 0.026 0.000 1.158 26 A CA -0.538 51.517 52.037 0.030 0.000 0.821 26 A CB 1.164 20.171 19.000 0.011 0.000 1.170 26 A HN 0.858 nan 8.150 nan 0.000 0.490 27 S N 0.836 116.541 115.700 0.008 0.000 2.528 27 S HA 0.143 4.624 4.470 0.018 0.000 0.219 27 S C 0.543 175.143 174.600 -0.001 0.000 0.985 27 S CA 0.426 58.631 58.200 0.008 0.000 0.914 27 S CB -0.135 63.068 63.200 0.006 0.000 0.776 27 S HN 0.742 nan 8.310 nan 0.000 0.526 28 Q N 0.270 120.063 119.800 -0.012 0.000 2.553 28 Q HA 0.511 4.862 4.340 0.018 0.000 0.293 28 Q C -1.240 174.725 176.000 -0.058 0.000 1.038 28 Q CA -0.696 55.092 55.803 -0.026 0.000 0.777 28 Q CB 1.853 30.579 28.738 -0.020 0.000 1.487 28 Q HN 0.174 nan 8.270 nan 0.000 0.426 29 S N 0.990 116.632 115.700 -0.095 0.000 2.488 29 S HA 0.218 4.699 4.470 0.018 0.000 0.278 29 S C 0.473 174.802 174.600 -0.452 0.000 1.259 29 S CA -0.261 57.834 58.200 -0.174 0.000 1.061 29 S CB -0.125 62.991 63.200 -0.140 0.000 0.910 29 S HN 0.550 nan 8.310 nan 0.000 0.491 30 I N 2.860 123.201 120.570 -0.382 0.000 3.936 30 I HA 0.359 4.540 4.170 0.018 0.000 0.330 30 I C 0.652 176.574 176.117 -0.325 0.000 1.509 30 I CA -0.433 60.523 61.300 -0.573 0.000 1.126 30 I CB -0.366 37.529 38.000 -0.176 0.000 1.115 30 I HN 0.699 nan 8.210 nan 0.000 0.424 31 S N 3.762 119.324 115.700 -0.230 0.000 3.736 31 S HA -0.303 4.178 4.470 0.018 0.000 0.627 31 S C 0.873 175.538 174.600 0.110 0.000 2.426 31 S CA 1.900 60.116 58.200 0.027 0.000 4.022 31 S CB -1.255 62.111 63.200 0.277 0.000 0.237 31 S HN 0.915 nan 8.310 nan 0.000 0.967 32 N N 1.021 119.670 118.700 -0.085 0.000 2.279 32 N HA 0.129 4.879 4.740 0.018 0.000 0.226 32 N C -0.614 174.754 175.510 -0.236 0.000 1.126 32 N CA 0.088 53.105 53.050 -0.056 0.000 0.846 32 N CB -0.388 38.004 38.487 -0.158 0.000 1.050 32 N HN 0.584 nan 8.380 nan 0.000 0.502 33 Y N 1.155 121.491 120.300 0.061 0.000 2.724 33 Y HA 0.429 4.989 4.550 0.017 0.000 0.332 33 Y C -0.221 175.569 175.900 -0.183 0.000 1.276 33 Y CA -0.727 57.380 58.100 0.013 0.000 1.597 33 Y CB 0.237 38.771 38.460 0.123 0.000 1.584 33 Y HN 0.048 nan 8.280 nan 0.000 0.478 34 L N 3.029 124.109 121.223 -0.239 0.000 2.409 34 L HA 0.568 4.919 4.340 0.018 0.000 0.272 34 L C -1.277 175.396 176.870 -0.329 0.000 0.980 34 L CA -0.456 54.081 54.840 -0.506 0.000 0.826 34 L CB 1.053 42.373 42.059 -1.232 0.000 1.268 34 L HN 0.305 nan 8.230 nan 0.000 0.407 35 N N 3.357 121.859 118.700 -0.329 0.000 2.443 35 N HA 0.488 5.239 4.740 0.018 0.000 0.293 35 N C -1.672 173.578 175.510 -0.435 0.000 1.159 35 N CA -0.285 52.612 53.050 -0.256 0.000 0.904 35 N CB 1.380 39.753 38.487 -0.189 0.000 1.214 35 N HN 0.497 nan 8.380 nan 0.000 0.513 36 W N 0.458 121.650 121.300 -0.179 0.000 2.739 36 W HA 0.448 5.123 4.660 0.025 0.000 0.331 36 W C -0.857 175.525 176.519 -0.228 0.000 1.049 36 W CA -0.572 56.732 57.345 -0.068 0.000 1.234 36 W CB 1.024 30.492 29.460 0.014 0.000 1.404 36 W HN 0.356 nan 8.180 nan 0.000 0.477 37 Y N 1.228 121.737 120.300 0.348 0.000 2.499 37 Y HA 0.356 4.924 4.550 0.030 0.000 0.347 37 Y C -0.074 175.906 175.900 0.134 0.000 0.987 37 Y CA -1.318 56.899 58.100 0.196 0.000 1.044 37 Y CB 2.239 40.804 38.460 0.174 0.000 1.245 37 Y HN 0.297 nan 8.280 nan 0.000 0.461 38 Q N 3.001 122.871 119.800 0.116 0.000 2.333 38 Q HA 0.366 4.716 4.340 0.018 0.000 0.265 38 Q C -1.516 174.385 176.000 -0.165 0.000 0.989 38 Q CA -0.757 54.928 55.803 -0.196 0.000 0.842 38 Q CB 1.528 30.139 28.738 -0.211 0.000 1.262 38 Q HN 0.784 nan 8.270 nan 0.000 0.451 39 Q N 3.752 123.393 119.800 -0.264 0.000 2.339 39 Q HA 0.331 4.681 4.340 0.018 0.000 0.268 39 Q C -1.312 174.539 176.000 -0.250 0.000 1.027 39 Q CA -0.494 55.197 55.803 -0.186 0.000 0.759 39 Q CB 1.467 30.123 28.738 -0.137 0.000 1.244 39 Q HN 0.531 nan 8.270 nan 0.000 0.464 40 K N 3.544 123.831 120.400 -0.188 0.000 2.154 40 K HA 0.373 4.703 4.320 0.018 0.000 0.264 40 K C -2.422 174.124 176.600 -0.089 0.000 1.008 40 K CA -1.780 54.406 56.287 -0.168 0.000 0.937 40 K CB 0.551 33.009 32.500 -0.070 0.000 1.002 40 K HN 0.369 nan 8.250 nan 0.000 0.469 41 P HA -0.065 nan 4.420 nan 0.000 0.262 41 P C 0.325 177.632 177.300 0.012 0.000 1.182 41 P CA 0.708 63.816 63.100 0.014 0.000 0.761 41 P CB 0.373 32.141 31.700 0.113 0.000 0.795 42 G N 0.947 109.743 108.800 -0.005 0.000 2.269 42 G HA2 -0.279 3.692 3.960 0.018 0.000 0.277 42 G HA3 -0.279 3.692 3.960 0.018 0.000 0.277 42 G C 0.187 175.073 174.900 -0.022 0.000 1.008 42 G CA 0.514 45.607 45.100 -0.012 0.000 0.774 42 G HN 0.502 nan 8.290 nan 0.000 0.511 43 K N -0.433 119.946 120.400 -0.035 0.000 2.350 43 K HA 0.839 5.169 4.320 0.018 0.000 0.241 43 K C 0.452 177.019 176.600 -0.054 0.000 0.994 43 K CA -0.077 56.189 56.287 -0.036 0.000 0.839 43 K CB 1.464 33.948 32.500 -0.027 0.000 1.244 43 K HN 0.608 nan 8.250 nan 0.000 0.443 44 A N 2.631 125.424 122.820 -0.045 0.000 2.462 44 A HA 0.396 4.727 4.320 0.018 0.000 0.243 44 A C -2.105 175.452 177.584 -0.045 0.000 1.076 44 A CA -0.800 51.205 52.037 -0.053 0.000 0.773 44 A CB -0.718 18.262 19.000 -0.034 0.000 1.010 44 A HN 0.439 nan 8.150 nan 0.000 0.493 45 P HA 0.231 nan 4.420 nan 0.000 0.271 45 P C -0.618 176.740 177.300 0.098 0.000 1.233 45 P CA -0.219 62.880 63.100 -0.002 0.000 0.789 45 P CB 0.448 32.104 31.700 -0.074 0.000 0.951 46 K N 1.987 122.474 120.400 0.146 0.000 2.413 46 K HA 0.349 4.679 4.320 0.018 0.000 0.257 46 K C -0.943 175.758 176.600 0.169 0.000 0.946 46 K CA -0.971 55.393 56.287 0.129 0.000 0.823 46 K CB 0.792 33.309 32.500 0.029 0.000 1.109 46 K HN 0.282 nan 8.250 nan 0.000 0.427 47 L N 5.968 127.282 121.223 0.152 0.000 2.462 47 L HA 0.089 4.439 4.340 0.018 0.000 0.272 47 L C 0.102 176.927 176.870 -0.075 0.000 1.166 47 L CA 0.564 55.352 54.840 -0.086 0.000 0.880 47 L CB 0.366 42.395 42.059 -0.051 0.000 1.142 47 L HN 0.885 nan 8.230 nan 0.000 0.473 48 L N 5.360 126.511 121.223 -0.121 0.000 2.349 48 L HA 0.316 4.667 4.340 0.018 0.000 0.200 48 L C 0.142 176.982 176.870 -0.050 0.000 1.064 48 L CA 0.149 54.926 54.840 -0.106 0.000 0.821 48 L CB 0.133 42.100 42.059 -0.154 0.000 1.027 48 L HN 0.470 nan 8.230 nan 0.000 0.476 49 I N -0.475 120.089 120.570 -0.010 0.000 2.644 49 I HA 0.256 4.436 4.170 0.018 0.000 0.291 49 I C -1.376 174.752 176.117 0.018 0.000 1.180 49 I CA -0.552 60.741 61.300 -0.012 0.000 1.040 49 I CB 2.201 40.304 38.000 0.171 0.000 1.255 49 I HN 0.015 nan 8.210 nan 0.000 0.422 50 Y N 1.437 121.740 120.300 0.005 0.000 2.605 50 Y HA 0.555 5.115 4.550 0.016 0.000 0.343 50 Y C 0.846 176.759 175.900 0.021 0.000 1.036 50 Y CA -0.950 57.142 58.100 -0.015 0.000 1.065 50 Y CB 1.022 39.472 38.460 -0.017 0.000 1.288 50 Y HN 0.716 nan 8.280 nan 0.000 0.481 51 T N -0.917 113.763 114.554 0.209 0.000 3.795 51 T HA -0.111 4.250 4.350 0.018 0.000 0.370 51 T C 0.880 175.591 174.700 0.020 0.000 0.761 51 T CA 1.283 63.426 62.100 0.071 0.000 1.923 51 T CB -2.388 66.541 68.868 0.102 0.000 1.795 51 T HN 2.742 nan 8.240 nan 0.000 0.762 52 A N -0.552 122.306 122.820 0.063 0.000 2.617 52 A HA -0.219 4.111 4.320 0.018 0.000 0.236 52 A C 1.837 179.538 177.584 0.196 0.000 0.551 52 A CA 2.260 54.428 52.037 0.217 0.000 1.144 52 A CB -2.290 16.924 19.000 0.358 0.000 1.384 52 A HN 2.447 nan 8.150 nan 0.000 0.694 53 S N -2.171 113.564 115.700 0.059 0.000 2.817 53 S HA 0.406 4.886 4.470 0.018 0.000 0.262 53 S C 0.209 174.753 174.600 -0.094 0.000 1.051 53 S CA 0.825 59.031 58.200 0.009 0.000 1.185 53 S CB 0.151 63.360 63.200 0.015 0.000 1.152 53 S HN 0.974 nan 8.310 nan 0.000 0.653 54 T N 4.143 118.554 114.554 -0.239 0.000 2.727 54 T HA 0.456 4.817 4.350 0.018 0.000 0.298 54 T C -0.383 173.994 174.700 -0.537 0.000 0.942 54 T CA -0.380 61.460 62.100 -0.433 0.000 0.997 54 T CB 0.793 69.262 68.868 -0.666 0.000 0.917 54 T HN 0.178 nan 8.240 nan 0.000 0.487 55 L N 3.917 124.983 121.223 -0.262 0.000 2.455 55 L HA 0.270 4.621 4.340 0.018 0.000 0.272 55 L C 0.399 177.188 176.870 -0.135 0.000 1.174 55 L CA -0.071 54.682 54.840 -0.146 0.000 0.869 55 L CB 0.639 42.669 42.059 -0.047 0.000 1.130 55 L HN 0.627 nan 8.230 nan 0.000 0.474 56 Q N 2.569 122.344 119.800 -0.042 0.000 2.340 56 Q HA 0.332 4.682 4.340 0.018 0.000 0.249 56 Q C -0.080 175.962 176.000 0.070 0.000 0.957 56 Q CA -0.036 55.833 55.803 0.110 0.000 0.882 56 Q CB 0.945 29.767 28.738 0.140 0.000 1.235 56 Q HN 0.780 nan 8.270 nan 0.000 0.439 57 S N 2.032 117.786 115.700 0.091 0.000 2.568 57 S HA 0.421 4.901 4.470 0.018 0.000 0.282 57 S C 1.000 175.627 174.600 0.045 0.000 1.338 57 S CA 0.039 58.275 58.200 0.060 0.000 1.045 57 S CB 0.605 63.841 63.200 0.059 0.000 0.873 57 S HN 1.543 nan 8.310 nan 0.000 0.516 58 G N 0.649 109.472 108.800 0.039 0.000 2.179 58 G HA2 -0.227 3.744 3.960 0.018 0.000 0.260 58 G HA3 -0.227 3.744 3.960 0.018 0.000 0.260 58 G C 0.013 174.936 174.900 0.038 0.000 0.977 58 G CA 0.045 45.167 45.100 0.036 0.000 0.641 58 G HN 1.227 nan 8.290 nan 0.000 0.533 59 V N 2.103 122.039 119.914 0.038 0.000 2.407 59 V HA 0.467 4.597 4.120 0.018 0.000 0.278 59 V C -1.351 174.807 176.094 0.108 0.000 1.037 59 V CA -1.502 60.823 62.300 0.042 0.000 0.900 59 V CB 1.448 33.262 31.823 -0.015 0.000 0.983 59 V HN 0.133 nan 8.190 nan 0.000 0.459 60 P HA 0.057 nan 4.420 nan 0.000 0.266 60 P C 0.909 178.320 177.300 0.185 0.000 1.195 60 P CA 0.035 63.246 63.100 0.185 0.000 0.768 60 P CB 0.540 32.381 31.700 0.235 0.000 0.838 61 S N 3.083 118.834 115.700 0.084 0.000 2.500 61 S HA -0.211 4.269 4.470 0.018 0.000 0.239 61 S C 1.532 176.134 174.600 0.002 0.000 0.989 61 S CA 0.746 58.972 58.200 0.043 0.000 0.951 61 S CB -0.703 62.505 63.200 0.014 0.000 0.759 61 S HN 0.578 nan 8.310 nan 0.000 0.523 62 R N -0.069 120.404 120.500 -0.045 0.000 2.189 62 R HA 0.132 4.483 4.340 0.018 0.000 0.218 62 R C -0.288 175.830 176.300 -0.304 0.000 1.074 62 R CA 0.370 56.352 56.100 -0.197 0.000 0.991 62 R CB -0.589 29.542 30.300 -0.282 0.000 0.883 62 R HN 0.394 nan 8.270 nan 0.000 0.457 63 F N 2.417 122.320 119.950 -0.079 0.000 2.445 63 F HA 0.233 4.772 4.527 0.019 0.000 0.359 63 F C 0.521 176.254 175.800 -0.112 0.000 1.101 63 F CA -0.085 57.846 58.000 -0.115 0.000 1.177 63 F CB 1.345 40.295 39.000 -0.082 0.000 1.110 63 F HN 0.130 nan 8.300 nan 0.000 0.522 64 S N 1.902 117.607 115.700 0.008 0.000 2.595 64 S HA 0.936 5.417 4.470 0.018 0.000 0.281 64 S C -0.606 173.952 174.600 -0.070 0.000 1.117 64 S CA -0.756 57.430 58.200 -0.023 0.000 0.873 64 S CB 1.868 65.042 63.200 -0.042 0.000 1.108 64 S HN 0.857 nan 8.310 nan 0.000 0.477 65 G N -0.078 108.712 108.800 -0.018 0.000 2.481 65 G HA2 0.671 4.641 3.960 0.018 0.000 0.315 65 G HA3 0.671 4.641 3.960 0.018 0.000 0.315 65 G C -1.281 173.671 174.900 0.087 0.000 1.231 65 G CA -0.723 44.400 45.100 0.038 0.000 0.968 65 G HN 0.839 nan 8.290 nan 0.000 0.482 66 S N -0.942 114.842 115.700 0.141 0.000 2.540 66 S HA 0.702 5.183 4.470 0.018 0.000 0.275 66 S C 0.187 174.866 174.600 0.131 0.000 1.123 66 S CA -0.214 58.046 58.200 0.100 0.000 0.907 66 S CB 1.450 64.662 63.200 0.019 0.000 1.081 66 S HN 1.319 nan 8.310 nan 0.000 0.476 67 A N 2.205 125.030 122.820 0.008 0.000 2.462 67 A HA 0.587 4.917 4.320 0.018 0.000 0.243 67 A C 0.389 177.829 177.584 -0.240 0.000 1.076 67 A CA -0.035 51.801 52.037 -0.335 0.000 0.773 67 A CB 0.378 19.185 19.000 -0.321 0.000 1.010 67 A HN 0.804 nan 8.150 nan 0.000 0.493 68 S N 1.659 117.171 115.700 -0.314 0.000 2.359 68 S HA 0.514 4.995 4.470 0.018 0.000 0.148 68 S C 0.576 175.073 174.600 -0.172 0.000 1.610 68 S CA 0.849 58.949 58.200 -0.166 0.000 1.274 68 S CB -1.004 62.144 63.200 -0.088 0.000 1.380 68 S HN 2.664 nan 8.310 nan 0.000 0.380 69 G N 2.461 111.158 108.800 -0.172 0.000 2.536 69 G HA2 -0.299 3.672 3.960 0.018 0.000 0.280 69 G HA3 -0.299 3.672 3.960 0.018 0.000 0.280 69 G C 0.355 175.119 174.900 -0.226 0.000 1.152 69 G CA 0.427 45.437 45.100 -0.149 0.000 0.970 69 G HN 1.576 nan 8.290 nan 0.000 0.549 70 T N -1.188 113.264 114.554 -0.170 0.000 3.273 70 T HA 0.600 4.961 4.350 0.018 0.000 0.242 70 T C -0.418 174.212 174.700 -0.117 0.000 1.228 70 T CA 0.609 62.616 62.100 -0.154 0.000 1.173 70 T CB 0.581 69.411 68.868 -0.064 0.000 1.134 70 T HN 0.643 nan 8.240 nan 0.000 0.635 71 D N 0.016 120.263 120.400 -0.255 0.000 2.622 71 D HA 0.635 5.286 4.640 0.018 0.000 0.255 71 D C -1.437 174.663 176.300 -0.333 0.000 1.246 71 D CA -0.620 53.333 54.000 -0.079 0.000 0.795 71 D CB 1.673 42.452 40.800 -0.035 0.000 1.369 71 D HN 0.272 nan 8.370 nan 0.000 0.425 72 F N -0.094 119.930 119.950 0.123 0.000 2.601 72 F HA 0.554 5.094 4.527 0.022 0.000 0.309 72 F C 0.093 176.093 175.800 0.334 0.000 1.089 72 F CA -0.653 57.472 58.000 0.208 0.000 0.940 72 F CB 2.516 41.640 39.000 0.207 0.000 1.273 72 F HN 0.102 nan 8.300 nan 0.000 0.450 73 T N 0.708 115.526 114.554 0.440 0.000 2.886 73 T HA 0.699 5.059 4.350 0.018 0.000 0.292 73 T C -1.492 173.178 174.700 -0.050 0.000 1.012 73 T CA -0.760 61.466 62.100 0.211 0.000 0.982 73 T CB 1.811 70.710 68.868 0.052 0.000 1.018 73 T HN 0.530 nan 8.240 nan 0.000 0.451 74 L N 2.293 123.142 121.223 -0.624 0.000 2.295 74 L HA 0.731 5.082 4.340 0.018 0.000 0.285 74 L C -0.377 176.200 176.870 -0.489 0.000 1.035 74 L CA 0.144 54.421 54.840 -0.937 0.000 0.806 74 L CB 1.738 42.696 42.059 -1.835 0.000 1.214 74 L HN 0.926 nan 8.230 nan 0.000 0.426 75 T N 6.475 120.830 114.554 -0.332 0.000 2.792 75 T HA 0.578 4.939 4.350 0.018 0.000 0.280 75 T C -0.246 174.279 174.700 -0.292 0.000 0.990 75 T CA -0.082 61.865 62.100 -0.255 0.000 0.960 75 T CB 0.654 69.418 68.868 -0.172 0.000 0.939 75 T HN 0.440 nan 8.240 nan 0.000 0.439 76 I N 3.716 124.078 120.570 -0.348 0.000 2.330 76 I HA 0.305 4.486 4.170 0.018 0.000 0.286 76 I C 0.491 176.404 176.117 -0.340 0.000 1.025 76 I CA -0.689 60.319 61.300 -0.487 0.000 1.197 76 I CB 0.592 38.239 38.000 -0.588 0.000 1.358 76 I HN 0.419 nan 8.210 nan 0.000 0.467 77 N N 3.901 122.414 118.700 -0.311 0.000 2.488 77 N HA 0.042 4.793 4.740 0.018 0.000 0.274 77 N C 0.208 175.591 175.510 -0.212 0.000 1.111 77 N CA 0.387 53.311 53.050 -0.211 0.000 0.974 77 N CB 1.256 39.645 38.487 -0.165 0.000 1.089 77 N HN 0.665 nan 8.380 nan 0.000 0.465 78 S N 2.044 117.650 115.700 -0.155 0.000 3.866 78 S HA -0.196 4.285 4.470 0.018 0.000 0.427 78 S C -0.054 174.458 174.600 -0.146 0.000 0.891 78 S CA -0.313 57.810 58.200 -0.128 0.000 1.275 78 S CB -1.182 61.952 63.200 -0.110 0.000 0.872 78 S HN 0.544 nan 8.310 nan 0.000 0.562 79 L N 3.124 124.263 121.223 -0.140 0.000 2.615 79 L HA 0.181 4.531 4.340 0.018 0.000 0.284 79 L C 0.607 177.433 176.870 -0.073 0.000 1.237 79 L CA 1.441 56.207 54.840 -0.122 0.000 0.905 79 L CB 0.515 42.526 42.059 -0.080 0.000 1.149 79 L HN 0.514 nan 8.230 nan 0.000 0.499 80 Q N 5.986 125.758 119.800 -0.046 0.000 2.297 80 Q HA 0.410 4.761 4.340 0.018 0.000 0.269 80 Q C -1.807 174.211 176.000 0.031 0.000 1.051 80 Q CA -2.003 53.795 55.803 -0.009 0.000 0.869 80 Q CB 1.046 29.785 28.738 0.003 0.000 1.346 80 Q HN 0.359 nan 8.270 nan 0.000 0.457 81 P HA -0.123 nan 4.420 nan 0.000 0.218 81 P C 0.143 177.496 177.300 0.088 0.000 1.149 81 P CA 1.194 64.308 63.100 0.025 0.000 0.817 81 P CB 0.424 32.113 31.700 -0.019 0.000 0.785 82 E N -0.616 119.643 120.200 0.099 0.000 2.472 82 E HA -0.123 4.238 4.350 0.018 0.000 0.200 82 E C 1.028 177.754 176.600 0.210 0.000 1.046 82 E CA 0.786 57.271 56.400 0.142 0.000 0.871 82 E CB -0.795 28.978 29.700 0.122 0.000 0.806 82 E HN 0.322 nan 8.360 nan 0.000 0.533 83 D N -0.111 120.427 120.400 0.230 0.000 2.349 83 D HA -0.024 4.626 4.640 0.018 0.000 0.215 83 D C -0.034 176.470 176.300 0.341 0.000 1.016 83 D CA -0.141 54.055 54.000 0.326 0.000 0.870 83 D CB -0.223 40.740 40.800 0.271 0.000 0.917 83 D HN 0.196 nan 8.370 nan 0.000 0.524 84 F N 2.055 122.093 119.950 0.145 0.000 2.593 84 F HA 0.217 4.757 4.527 0.021 0.000 0.393 84 F C 0.089 175.940 175.800 0.085 0.000 1.037 84 F CA -0.118 57.953 58.000 0.117 0.000 1.195 84 F CB 0.227 39.253 39.000 0.044 0.000 1.034 84 F HN -0.024 nan 8.300 nan 0.000 0.552 85 A N 3.827 126.248 122.820 -0.666 0.000 2.490 85 A HA 0.496 4.826 4.320 0.018 0.000 0.292 85 A C -0.816 176.442 177.584 -0.543 0.000 1.047 85 A CA -0.796 50.782 52.037 -0.764 0.000 0.632 85 A CB 0.519 19.109 19.000 -0.683 0.000 1.323 85 A HN 0.594 nan 8.150 nan 0.000 0.448 86 T N 1.368 115.636 114.554 -0.478 0.000 2.806 86 T HA 0.569 4.930 4.350 0.018 0.000 0.290 86 T C -1.240 173.242 174.700 -0.362 0.000 0.966 86 T CA 0.604 62.559 62.100 -0.242 0.000 1.060 86 T CB -0.069 68.724 68.868 -0.124 0.000 0.927 86 T HN 0.331 nan 8.240 nan 0.000 0.485 87 Y N 1.559 121.929 120.300 0.117 0.000 2.331 87 Y HA 0.462 5.023 4.550 0.018 0.000 0.338 87 Y C 0.659 176.764 175.900 0.342 0.000 0.976 87 Y CA -0.711 57.528 58.100 0.231 0.000 1.137 87 Y CB 1.369 39.955 38.460 0.211 0.000 1.172 87 Y HN 0.531 nan 8.280 nan 0.000 0.478 88 S N 2.554 118.539 115.700 0.475 0.000 2.500 88 S HA 0.569 5.050 4.470 0.018 0.000 0.301 88 S C -0.475 174.330 174.600 0.340 0.000 1.092 88 S CA -0.953 57.479 58.200 0.385 0.000 1.030 88 S CB 0.744 64.109 63.200 0.276 0.000 1.031 88 S HN 0.808 nan 8.310 nan 0.000 0.483 89 c N 1.639 120.221 118.600 -0.030 0.000 2.362 89 c HA 0.847 5.428 4.570 0.018 0.000 0.363 89 c C -0.350 173.632 174.090 -0.181 0.000 1.220 89 c CA -0.630 55.387 56.329 -0.520 0.000 2.379 89 c CB 0.293 42.147 42.510 -1.093 0.000 2.351 89 c HN 0.903 nan 8.230 nan 0.000 0.582 90 Q N 1.224 120.847 119.800 -0.294 0.000 2.263 90 Q HA 0.382 4.732 4.340 0.018 0.000 0.262 90 Q C -1.274 174.544 176.000 -0.303 0.000 0.984 90 Q CA -0.108 55.502 55.803 -0.323 0.000 0.813 90 Q CB 1.795 30.275 28.738 -0.430 0.000 1.299 90 Q HN 0.938 nan 8.270 nan 0.000 0.428 91 Q N 1.048 120.696 119.800 -0.253 0.000 2.314 91 Q HA 0.365 4.716 4.340 0.018 0.000 0.258 91 Q C -0.495 175.468 176.000 -0.061 0.000 0.954 91 Q CA 0.016 55.715 55.803 -0.174 0.000 0.890 91 Q CB 1.677 30.333 28.738 -0.138 0.000 1.210 91 Q HN 0.393 nan 8.270 nan 0.000 0.410 92 S N 1.658 117.390 115.700 0.054 0.000 2.664 92 S HA 0.137 4.618 4.470 0.018 0.000 0.245 92 S C -0.355 174.306 174.600 0.101 0.000 1.019 92 S CA -0.445 57.857 58.200 0.171 0.000 0.996 92 S CB -0.193 63.131 63.200 0.205 0.000 0.878 92 S HN 0.704 nan 8.310 nan 0.000 0.493 93 Y N 3.272 123.500 120.300 -0.121 0.000 2.231 93 Y HA 0.183 4.742 4.550 0.014 0.000 0.294 93 Y C 0.712 176.418 175.900 -0.323 0.000 1.120 93 Y CA 1.148 59.121 58.100 -0.213 0.000 1.141 93 Y CB 0.276 38.677 38.460 -0.098 0.000 1.022 93 Y HN 0.498 nan 8.280 nan 0.000 0.523 94 N N -1.996 116.448 118.700 -0.426 0.000 2.934 94 N HA 0.120 4.871 4.740 0.018 0.000 0.253 94 N C -1.213 173.569 175.510 -1.214 0.000 1.466 94 N CA -0.475 52.144 53.050 -0.717 0.000 0.858 94 N CB 0.981 39.184 38.487 -0.474 0.000 1.459 94 N HN -0.076 nan 8.380 nan 0.000 0.532 95 S N -0.076 114.817 115.700 -1.345 0.000 2.552 95 S HA 0.208 4.689 4.470 0.018 0.000 0.289 95 S C -1.823 172.433 174.600 -0.574 0.000 1.304 95 S CA -0.612 56.812 58.200 -1.292 0.000 1.063 95 S CB -0.178 62.588 63.200 -0.724 0.000 0.848 95 S HN 0.550 nan 8.310 nan 0.000 0.499 96 P HA 0.217 nan 4.420 nan 0.000 0.248 96 P C -0.509 176.890 177.300 0.165 0.000 1.708 96 P CA -0.222 62.823 63.100 -0.092 0.000 1.062 96 P CB -0.499 31.234 31.700 0.055 0.000 1.562 97 W N -0.456 120.801 121.300 -0.071 0.000 6.111 97 W HA -0.153 4.505 4.660 -0.004 0.000 0.409 97 W C -0.680 175.688 176.519 -0.251 0.000 1.586 97 W CA 0.523 57.778 57.345 -0.151 0.000 1.027 97 W CB -2.877 26.496 29.460 -0.146 0.000 2.784 97 W HN 0.068 nan 8.180 nan 0.000 1.485 98 T N 1.064 115.590 114.554 -0.047 0.000 2.867 98 T HA 0.260 4.621 4.350 0.018 0.000 0.297 98 T C 0.105 174.746 174.700 -0.098 0.000 0.989 98 T CA 0.050 62.146 62.100 -0.007 0.000 1.159 98 T CB 0.511 69.370 68.868 -0.016 0.000 0.928 98 T HN -0.049 nan 8.240 nan 0.000 0.538 99 F N 1.620 121.575 119.950 0.009 0.000 2.394 99 F HA 0.514 5.043 4.527 0.003 0.000 0.340 99 F C 1.392 177.180 175.800 -0.021 0.000 1.105 99 F CA -0.605 57.385 58.000 -0.017 0.000 1.124 99 F CB 0.671 39.643 39.000 -0.046 0.000 1.145 99 F HN 0.699 nan 8.300 nan 0.000 0.505 100 G N 1.380 110.270 108.800 0.148 0.000 2.667 100 G HA2 0.108 4.078 3.960 0.018 0.000 0.250 100 G HA3 0.108 4.078 3.960 0.018 0.000 0.250 100 G C 0.424 175.399 174.900 0.125 0.000 1.212 100 G CA -0.484 44.677 45.100 0.102 0.000 0.874 100 G HN 0.639 nan 8.290 nan 0.000 0.561 101 Q N -0.170 119.687 119.800 0.096 0.000 2.435 101 Q HA 0.179 4.530 4.340 0.018 0.000 0.207 101 Q C 1.229 177.280 176.000 0.085 0.000 0.956 101 Q CA 0.911 56.759 55.803 0.076 0.000 0.917 101 Q CB 0.314 29.090 28.738 0.064 0.000 0.997 101 Q HN 1.110 nan 8.270 nan 0.000 0.497 102 G N 0.396 109.273 108.800 0.129 0.000 2.587 102 G HA2 -0.135 3.836 3.960 0.018 0.000 0.686 102 G HA3 -0.135 3.836 3.960 0.018 0.000 0.686 102 G C -0.870 174.133 174.900 0.171 0.000 1.236 102 G CA -0.669 44.524 45.100 0.155 0.000 0.820 102 G HN -0.005 nan 8.290 nan 0.000 0.645 103 T N 2.548 117.234 114.554 0.221 0.000 2.847 103 T HA 0.456 4.816 4.350 0.018 0.000 0.291 103 T C 0.130 174.952 174.700 0.202 0.000 0.998 103 T CA -0.681 61.547 62.100 0.212 0.000 0.967 103 T CB 1.331 70.351 68.868 0.255 0.000 0.954 103 T HN 0.521 nan 8.240 nan 0.000 0.441 104 K N 3.318 123.805 120.400 0.144 0.000 2.378 104 K HA 0.272 4.602 4.320 0.018 0.000 0.288 104 K C -0.539 176.164 176.600 0.172 0.000 1.057 104 K CA -0.156 56.204 56.287 0.122 0.000 0.971 104 K CB 0.725 33.292 32.500 0.112 0.000 0.975 104 K HN 0.350 nan 8.250 nan 0.000 0.475 105 V N 4.687 124.722 119.914 0.201 0.000 2.333 105 V HA 0.129 4.259 4.120 0.018 0.000 0.274 105 V C 0.490 176.754 176.094 0.283 0.000 1.028 105 V CA -0.529 61.914 62.300 0.237 0.000 0.851 105 V CB 1.110 33.127 31.823 0.322 0.000 1.000 105 V HN 0.631 nan 8.190 nan 0.000 0.456 106 E N 4.889 125.265 120.200 0.293 0.000 2.231 106 E HA 0.336 4.696 4.350 0.018 0.000 0.277 106 E C -1.009 175.743 176.600 0.252 0.000 0.999 106 E CA -0.819 55.800 56.400 0.366 0.000 0.827 106 E CB 1.429 31.344 29.700 0.358 0.000 1.101 106 E HN 0.416 nan 8.360 nan 0.000 0.393 107 I N 4.237 124.930 120.570 0.205 0.000 2.337 107 I HA 0.107 4.287 4.170 0.018 0.000 0.291 107 I C 0.481 176.585 176.117 -0.021 0.000 1.046 107 I CA -0.226 61.114 61.300 0.066 0.000 1.324 107 I CB 0.472 38.471 38.000 -0.001 0.000 1.409 107 I HN 0.439 nan 8.210 nan 0.000 0.494 108 K N 8.480 128.877 120.400 -0.005 0.000 2.220 108 K HA 0.230 4.561 4.320 0.018 0.000 0.283 108 K C 0.424 176.887 176.600 -0.228 0.000 1.098 108 K CA -0.464 55.805 56.287 -0.030 0.000 0.928 108 K CB 0.406 32.957 32.500 0.084 0.000 1.214 108 K HN 0.702 nan 8.250 nan 0.000 0.442 109 R N 1.260 121.381 120.500 -0.631 0.000 2.719 109 R HA 0.383 4.733 4.340 0.018 0.000 0.233 109 R C -0.448 175.641 176.300 -0.352 0.000 1.257 109 R CA -0.757 55.056 56.100 -0.479 0.000 1.109 109 R CB 0.138 30.112 30.300 -0.543 0.000 1.447 109 R HN 0.473 nan 8.270 nan 0.000 0.537 110 T N -1.378 113.088 114.554 -0.148 0.000 2.882 110 T HA 0.237 4.598 4.350 0.018 0.000 0.287 110 T C 0.591 175.389 174.700 0.163 0.000 1.014 110 T CA -0.876 61.237 62.100 0.022 0.000 1.049 110 T CB 1.054 69.936 68.868 0.023 0.000 1.001 110 T HN 0.314 nan 8.240 nan 0.000 0.525 111 V N 1.733 121.790 119.914 0.238 0.000 2.720 111 V HA 0.388 4.519 4.120 0.018 0.000 0.307 111 V C 0.753 177.001 176.094 0.256 0.000 1.071 111 V CA 0.603 63.084 62.300 0.302 0.000 1.199 111 V CB -0.434 31.509 31.823 0.200 0.000 0.900 111 V HN 1.279 nan 8.190 nan 0.000 0.494 112 A N 4.562 127.582 122.820 0.333 0.000 2.427 112 A HA 0.823 5.153 4.320 0.018 0.000 0.298 112 A C -0.147 177.567 177.584 0.217 0.000 1.036 112 A CA -0.166 52.011 52.037 0.233 0.000 0.701 112 A CB 1.419 20.531 19.000 0.186 0.000 1.250 112 A HN 1.437 nan 8.150 nan 0.000 0.412 113 A N 3.780 126.677 122.820 0.129 0.000 2.440 113 A HA 0.657 4.987 4.320 0.018 0.000 0.251 113 A C -2.264 175.307 177.584 -0.023 0.000 1.089 113 A CA -1.053 51.006 52.037 0.036 0.000 0.779 113 A CB -0.481 18.541 19.000 0.035 0.000 1.022 113 A HN 0.561 nan 8.150 nan 0.000 0.492 114 P HA 0.210 nan 4.420 nan 0.000 0.275 114 P C -0.428 176.822 177.300 -0.082 0.000 1.228 114 P CA -0.145 62.904 63.100 -0.085 0.000 0.786 114 P CB 0.838 32.336 31.700 -0.336 0.000 0.927 115 S N 0.660 116.342 115.700 -0.030 0.000 2.525 115 S HA 0.394 4.875 4.470 0.018 0.000 0.278 115 S C -0.023 174.404 174.600 -0.289 0.000 1.234 115 S CA -0.553 57.539 58.200 -0.180 0.000 1.058 115 S CB 0.568 63.727 63.200 -0.070 0.000 0.983 115 S HN 0.172 nan 8.310 nan 0.000 0.495 116 V N 4.254 123.849 119.914 -0.532 0.000 2.513 116 V HA 0.636 4.767 4.120 0.018 0.000 0.299 116 V C -0.985 174.708 176.094 -0.669 0.000 1.035 116 V CA -0.566 61.498 62.300 -0.393 0.000 0.889 116 V CB 0.884 32.546 31.823 -0.269 0.000 0.988 116 V HN 0.791 nan 8.190 nan 0.000 0.440 117 F N 3.926 123.808 119.950 -0.114 0.000 2.588 117 F HA 0.680 5.218 4.527 0.017 0.000 0.310 117 F C -0.336 175.261 175.800 -0.339 0.000 1.082 117 F CA -0.585 57.266 58.000 -0.248 0.000 0.929 117 F CB 2.065 40.888 39.000 -0.295 0.000 1.254 117 F HN 0.328 nan 8.300 nan 0.000 0.455 118 I N 2.207 122.624 120.570 -0.255 0.000 2.569 118 I HA 0.613 4.794 4.170 0.018 0.000 0.296 118 I C -1.756 174.112 176.117 -0.414 0.000 1.028 118 I CA -0.706 60.516 61.300 -0.129 0.000 1.082 118 I CB 1.558 39.658 38.000 0.168 0.000 1.264 118 I HN 0.477 nan 8.210 nan 0.000 0.429 119 F N 7.573 127.625 119.950 0.170 0.000 2.507 119 F HA 0.534 5.072 4.527 0.018 0.000 0.328 119 F C -2.233 173.480 175.800 -0.144 0.000 1.136 119 F CA -2.055 55.936 58.000 -0.015 0.000 0.930 119 F CB 1.422 40.425 39.000 0.004 0.000 1.166 119 F HN 0.236 nan 8.300 nan 0.000 0.436 120 P HA 0.187 nan 4.420 nan 0.000 0.274 120 P C -2.623 174.541 177.300 -0.226 0.000 1.246 120 P CA -1.536 61.236 63.100 -0.545 0.000 0.795 120 P CB 0.057 31.165 31.700 -0.987 0.000 1.006 121 P HA 0.010 nan 4.420 nan 0.000 0.268 121 P C 0.226 177.418 177.300 -0.179 0.000 1.205 121 P CA 0.232 63.172 63.100 -0.267 0.000 0.771 121 P CB 0.200 31.608 31.700 -0.488 0.000 0.858 122 S N 1.410 117.032 115.700 -0.130 0.000 2.596 122 S HA 0.072 4.552 4.470 0.018 0.000 0.260 122 S C 0.927 175.485 174.600 -0.070 0.000 1.336 122 S CA -0.379 57.770 58.200 -0.086 0.000 0.993 122 S CB 0.403 63.559 63.200 -0.074 0.000 0.923 122 S HN 0.423 nan 8.310 nan 0.000 0.567 123 D N 0.397 120.773 120.400 -0.040 0.000 2.117 123 D HA -0.111 4.540 4.640 0.018 0.000 0.198 123 D C 1.765 178.049 176.300 -0.028 0.000 0.982 123 D CA 1.039 55.027 54.000 -0.021 0.000 0.828 123 D CB -0.265 40.532 40.800 -0.006 0.000 0.967 123 D HN 0.779 nan 8.370 nan 0.000 0.464 124 E N 1.078 121.258 120.200 -0.034 0.000 2.033 124 E HA -0.260 4.101 4.350 0.018 0.000 0.199 124 E C 2.091 178.666 176.600 -0.043 0.000 1.011 124 E CA 1.223 57.603 56.400 -0.034 0.000 0.815 124 E CB -0.027 29.651 29.700 -0.036 0.000 0.755 124 E HN 0.247 nan 8.360 nan 0.000 0.451 125 Q N 0.228 119.991 119.800 -0.060 0.000 2.135 125 Q HA -0.182 4.168 4.340 0.018 0.000 0.204 125 Q C 2.449 178.407 176.000 -0.070 0.000 0.981 125 Q CA 1.237 56.996 55.803 -0.072 0.000 0.856 125 Q CB -0.066 28.612 28.738 -0.099 0.000 0.902 125 Q HN 0.339 nan 8.270 nan 0.000 0.425 126 L N 0.402 121.583 121.223 -0.070 0.000 2.017 126 L HA -0.210 4.141 4.340 0.018 0.000 0.208 126 L C 2.454 179.314 176.870 -0.017 0.000 1.073 126 L CA 1.433 56.244 54.840 -0.048 0.000 0.745 126 L CB -0.346 41.701 42.059 -0.019 0.000 0.894 126 L HN 0.160 nan 8.230 nan 0.000 0.432 127 K N -0.026 120.366 120.400 -0.014 0.000 2.163 127 K HA -0.246 4.085 4.320 0.018 0.000 0.210 127 K C 1.915 178.510 176.600 -0.010 0.000 1.048 127 K CA 2.012 58.294 56.287 -0.007 0.000 0.928 127 K CB -0.342 32.152 32.500 -0.010 0.000 0.716 127 K HN 0.431 nan 8.250 nan 0.000 0.459 128 S N -1.166 114.522 115.700 -0.019 0.000 2.631 128 S HA 0.188 4.668 4.470 0.018 0.000 0.217 128 S C 1.151 175.741 174.600 -0.017 0.000 0.958 128 S CA 0.190 58.379 58.200 -0.018 0.000 0.920 128 S CB 0.655 63.840 63.200 -0.024 0.000 0.776 128 S HN 0.474 nan 8.310 nan 0.000 0.517 129 G N -0.173 108.619 108.800 -0.013 0.000 2.141 129 G HA2 -0.187 3.784 3.960 0.018 0.000 0.242 129 G HA3 -0.187 3.784 3.960 0.018 0.000 0.242 129 G C 0.082 174.975 174.900 -0.013 0.000 0.982 129 G CA 0.164 45.260 45.100 -0.005 0.000 0.662 129 G HN 0.659 nan 8.290 nan 0.000 0.527 130 T N -0.276 114.256 114.554 -0.036 0.000 2.896 130 T HA 0.802 5.163 4.350 0.018 0.000 0.297 130 T C -0.452 174.179 174.700 -0.115 0.000 1.108 130 T CA 0.377 62.443 62.100 -0.057 0.000 1.004 130 T CB 1.994 70.831 68.868 -0.052 0.000 1.159 130 T HN 1.535 nan 8.240 nan 0.000 0.499 131 A N 1.631 124.354 122.820 -0.161 0.000 2.353 131 A HA 0.738 5.069 4.320 0.018 0.000 0.299 131 A C -0.522 176.898 177.584 -0.273 0.000 1.089 131 A CA -0.627 51.216 52.037 -0.325 0.000 0.736 131 A CB 1.140 19.820 19.000 -0.533 0.000 1.195 131 A HN 0.618 nan 8.150 nan 0.000 0.447 132 S N 0.953 116.499 115.700 -0.256 0.000 2.498 132 S HA 0.557 5.037 4.470 0.018 0.000 0.317 132 S C -0.628 173.867 174.600 -0.176 0.000 1.090 132 S CA -0.544 57.544 58.200 -0.186 0.000 1.089 132 S CB 1.471 64.602 63.200 -0.116 0.000 0.997 132 S HN 1.239 nan 8.310 nan 0.000 0.470 133 V N 5.222 125.035 119.914 -0.168 0.000 2.448 133 V HA 0.690 4.821 4.120 0.018 0.000 0.295 133 V C -0.908 175.280 176.094 0.156 0.000 1.025 133 V CA -0.395 61.901 62.300 -0.007 0.000 0.859 133 V CB 1.442 33.303 31.823 0.064 0.000 0.988 133 V HN 0.631 nan 8.190 nan 0.000 0.431 134 V N 6.521 126.663 119.914 0.380 0.000 2.459 134 V HA 0.448 4.579 4.120 0.018 0.000 0.295 134 V C -0.009 176.481 176.094 0.659 0.000 1.029 134 V CA -0.515 62.080 62.300 0.493 0.000 0.874 134 V CB 1.458 33.495 31.823 0.358 0.000 0.985 134 V HN 1.029 nan 8.190 nan 0.000 0.438 135 c N 7.006 125.973 118.600 0.612 0.000 2.322 135 c HA 0.738 5.318 4.570 0.018 0.000 0.324 135 c C -0.392 173.876 174.090 0.296 0.000 1.284 135 c CA -0.634 55.892 56.329 0.327 0.000 1.606 135 c CB 0.389 42.895 42.510 -0.005 0.000 2.251 135 c HN 0.817 nan 8.230 nan 0.000 0.502 136 L N 6.838 128.252 121.223 0.318 0.000 2.295 136 L HA 0.694 5.044 4.340 0.018 0.000 0.285 136 L C -0.993 176.025 176.870 0.247 0.000 1.035 136 L CA -0.082 54.962 54.840 0.340 0.000 0.806 136 L CB 1.194 43.551 42.059 0.497 0.000 1.214 136 L HN 0.562 nan 8.230 nan 0.000 0.426 137 L N 5.907 127.255 121.223 0.209 0.000 2.276 137 L HA 0.472 4.823 4.340 0.018 0.000 0.286 137 L C 0.062 177.150 176.870 0.363 0.000 1.024 137 L CA 0.120 55.047 54.840 0.143 0.000 0.826 137 L CB 0.744 42.733 42.059 -0.116 0.000 1.211 137 L HN 0.624 nan 8.230 nan 0.000 0.422 138 N N 3.270 122.176 118.700 0.344 0.000 2.400 138 N HA 0.211 4.961 4.740 0.018 0.000 0.288 138 N C -0.681 175.006 175.510 0.293 0.000 1.024 138 N CA -0.464 52.788 53.050 0.337 0.000 0.894 138 N CB 0.812 39.520 38.487 0.367 0.000 1.173 138 N HN 0.520 nan 8.380 nan 0.000 0.487 139 N N 2.028 120.843 118.700 0.192 0.000 2.641 139 N HA -0.215 4.536 4.740 0.018 0.000 0.267 139 N C -1.244 174.353 175.510 0.145 0.000 1.087 139 N CA 0.942 54.044 53.050 0.087 0.000 0.731 139 N CB -1.578 36.954 38.487 0.075 0.000 0.886 139 N HN 0.463 nan 8.380 nan 0.000 0.547 140 F N -1.563 118.420 119.950 0.055 0.000 2.618 140 F HA 0.859 5.397 4.527 0.018 0.000 0.332 140 F C -0.358 175.592 175.800 0.250 0.000 1.061 140 F CA -1.384 56.629 58.000 0.021 0.000 0.974 140 F CB 1.442 40.279 39.000 -0.272 0.000 1.310 140 F HN 0.045 nan 8.300 nan 0.000 0.491 141 Y N 1.753 122.249 120.300 0.326 0.000 2.521 141 Y HA 0.507 5.067 4.550 0.017 0.000 0.332 141 Y C -2.918 173.272 175.900 0.483 0.000 1.121 141 Y CA -2.216 56.101 58.100 0.361 0.000 1.037 141 Y CB 2.494 41.061 38.460 0.179 0.000 1.330 141 Y HN 0.527 nan 8.280 nan 0.000 0.452 142 P HA 0.185 nan 4.420 nan 0.000 0.286 142 P C 0.059 177.276 177.300 -0.138 0.000 1.293 142 P CA -0.011 62.555 63.100 -0.890 0.000 0.770 142 P CB 1.181 32.493 31.700 -0.647 0.000 1.206 143 R N -0.348 119.912 120.500 -0.400 0.000 2.105 143 R HA -0.127 4.223 4.340 0.018 0.000 0.239 143 R C 0.298 176.634 176.300 0.061 0.000 1.135 143 R CA 1.303 57.128 56.100 -0.459 0.000 0.967 143 R CB -0.452 29.390 30.300 -0.763 0.000 0.861 143 R HN 0.513 nan 8.270 nan 0.000 0.442 144 E N -0.152 120.042 120.200 -0.010 0.000 2.415 144 E HA 0.245 4.605 4.350 0.018 0.000 0.263 144 E C -1.019 175.626 176.600 0.074 0.000 0.995 144 E CA 0.709 57.111 56.400 0.004 0.000 0.915 144 E CB 1.353 31.009 29.700 -0.072 0.000 0.951 144 E HN 0.396 nan 8.360 nan 0.000 0.449 145 A N 3.246 126.080 122.820 0.024 0.000 2.577 145 A HA 0.488 4.819 4.320 0.018 0.000 0.297 145 A C -1.239 176.311 177.584 -0.058 0.000 1.060 145 A CA -0.872 51.145 52.037 -0.034 0.000 0.697 145 A CB 1.381 20.249 19.000 -0.221 0.000 1.281 145 A HN 0.398 nan 8.150 nan 0.000 0.402 146 K N 1.787 122.141 120.400 -0.077 0.000 2.274 146 K HA 0.688 5.019 4.320 0.018 0.000 0.262 146 K C -1.662 174.878 176.600 -0.099 0.000 0.961 146 K CA -0.402 55.844 56.287 -0.068 0.000 0.833 146 K CB 1.617 34.081 32.500 -0.060 0.000 1.102 146 K HN 0.517 nan 8.250 nan 0.000 0.436 147 V N 4.824 124.685 119.914 -0.088 0.000 2.447 147 V HA 0.284 4.415 4.120 0.018 0.000 0.292 147 V C -0.792 175.215 176.094 -0.145 0.000 1.021 147 V CA -0.819 61.392 62.300 -0.149 0.000 0.850 147 V CB 1.554 33.295 31.823 -0.136 0.000 1.005 147 V HN 0.789 nan 8.190 nan 0.000 0.426 148 Q N 2.983 122.657 119.800 -0.209 0.000 2.337 148 Q HA 0.475 4.825 4.340 0.018 0.000 0.266 148 Q C -1.540 174.321 176.000 -0.232 0.000 1.023 148 Q CA -0.541 55.184 55.803 -0.130 0.000 0.829 148 Q CB 2.867 31.561 28.738 -0.074 0.000 1.306 148 Q HN 0.711 nan 8.270 nan 0.000 0.449 149 W N 2.352 123.653 121.300 0.001 0.000 2.469 149 W HA 0.393 5.063 4.660 0.017 0.000 0.320 149 W C -0.073 176.426 176.519 -0.032 0.000 1.086 149 W CA -0.525 56.823 57.345 0.006 0.000 1.211 149 W CB 1.187 30.670 29.460 0.039 0.000 1.298 149 W HN 0.111 nan 8.180 nan 0.000 0.525 150 K N 2.801 123.335 120.400 0.222 0.000 2.427 150 K HA 0.628 4.958 4.320 0.018 0.000 0.252 150 K C -1.450 175.123 176.600 -0.046 0.000 0.931 150 K CA -1.130 55.184 56.287 0.044 0.000 0.793 150 K CB 2.206 34.686 32.500 -0.034 0.000 1.211 150 K HN 0.234 nan 8.250 nan 0.000 0.426 151 V N 2.702 122.501 119.914 -0.191 0.000 2.409 151 V HA 0.117 4.247 4.120 0.018 0.000 0.290 151 V C -0.478 175.354 176.094 -0.435 0.000 1.017 151 V CA -0.722 61.297 62.300 -0.468 0.000 0.841 151 V CB 1.164 32.665 31.823 -0.536 0.000 1.003 151 V HN 0.804 nan 8.190 nan 0.000 0.426 152 D N 4.616 124.780 120.400 -0.393 0.000 2.701 152 D HA -0.209 4.442 4.640 0.018 0.000 0.235 152 D C 1.001 177.206 176.300 -0.157 0.000 1.155 152 D CA 1.274 55.142 54.000 -0.220 0.000 0.649 152 D CB -0.747 39.972 40.800 -0.136 0.000 1.050 152 D HN 0.832 nan 8.370 nan 0.000 0.425 153 N N -3.077 115.533 118.700 -0.149 0.000 2.965 153 N HA -0.216 4.535 4.740 0.018 0.000 0.232 153 N C 0.135 175.595 175.510 -0.084 0.000 0.913 153 N CA 1.366 54.357 53.050 -0.099 0.000 0.981 153 N CB -1.224 37.218 38.487 -0.075 0.000 1.077 153 N HN 0.584 nan 8.380 nan 0.000 0.589 154 A N 0.741 123.496 122.820 -0.108 0.000 2.320 154 A HA 0.555 4.886 4.320 0.018 0.000 0.287 154 A C 0.408 177.956 177.584 -0.061 0.000 1.181 154 A CA -0.432 51.554 52.037 -0.084 0.000 0.831 154 A CB 0.621 19.555 19.000 -0.111 0.000 1.102 154 A HN 0.269 nan 8.150 nan 0.000 0.513 155 L N 2.739 123.946 121.223 -0.027 0.000 2.410 155 L HA 0.193 4.543 4.340 0.018 0.000 0.273 155 L C 0.174 177.058 176.870 0.024 0.000 1.144 155 L CA 0.456 55.301 54.840 0.007 0.000 0.863 155 L CB 0.360 42.422 42.059 0.006 0.000 1.140 155 L HN 0.684 nan 8.230 nan 0.000 0.463 156 Q N 3.368 123.213 119.800 0.076 0.000 2.299 156 Q HA 0.396 4.746 4.340 0.018 0.000 0.246 156 Q C -0.520 175.530 176.000 0.083 0.000 0.935 156 Q CA -0.143 55.706 55.803 0.077 0.000 0.887 156 Q CB 1.489 30.294 28.738 0.112 0.000 1.223 156 Q HN 0.716 nan 8.270 nan 0.000 0.439 157 S N -0.640 115.092 115.700 0.054 0.000 2.614 157 S HA 0.541 5.022 4.470 0.018 0.000 0.275 157 S C 0.293 174.916 174.600 0.038 0.000 1.161 157 S CA 0.373 58.603 58.200 0.051 0.000 0.969 157 S CB 0.822 64.043 63.200 0.035 0.000 1.059 157 S HN 0.891 nan 8.310 nan 0.000 0.482 158 G N 4.034 112.860 108.800 0.043 0.000 2.159 158 G HA2 -0.256 3.715 3.960 0.018 0.000 0.256 158 G HA3 -0.256 3.715 3.960 0.018 0.000 0.256 158 G C 0.170 175.081 174.900 0.019 0.000 0.977 158 G CA 0.578 45.696 45.100 0.030 0.000 0.652 158 G HN 1.233 nan 8.290 nan 0.000 0.531 159 N N -0.165 118.542 118.700 0.011 0.000 2.238 159 N HA 0.351 5.102 4.740 0.018 0.000 0.235 159 N C 0.242 175.717 175.510 -0.059 0.000 1.209 159 N CA 0.658 53.695 53.050 -0.022 0.000 0.879 159 N CB 0.246 38.713 38.487 -0.033 0.000 1.136 159 N HN 0.954 nan 8.380 nan 0.000 0.517 160 S N -1.076 114.617 115.700 -0.011 0.000 2.595 160 S HA 0.635 5.115 4.470 0.018 0.000 0.281 160 S C -1.001 173.638 174.600 0.065 0.000 1.117 160 S CA -0.718 57.482 58.200 0.001 0.000 0.873 160 S CB 2.517 65.759 63.200 0.070 0.000 1.108 160 S HN 0.115 nan 8.310 nan 0.000 0.477 161 Q N 0.140 119.991 119.800 0.085 0.000 2.389 161 Q HA 0.484 4.835 4.340 0.018 0.000 0.277 161 Q C -1.391 174.683 176.000 0.124 0.000 1.082 161 Q CA -0.648 55.208 55.803 0.089 0.000 0.810 161 Q CB 2.793 31.565 28.738 0.057 0.000 1.374 161 Q HN 0.763 nan 8.270 nan 0.000 0.422 162 E N 0.531 120.799 120.200 0.113 0.000 2.221 162 E HA 0.580 4.941 4.350 0.018 0.000 0.268 162 E C -1.250 175.411 176.600 0.102 0.000 0.933 162 E CA -0.480 55.994 56.400 0.123 0.000 0.809 162 E CB 2.275 32.045 29.700 0.116 0.000 1.190 162 E HN 0.301 nan 8.360 nan 0.000 0.406 163 S N 1.207 116.975 115.700 0.114 0.000 2.541 163 S HA 0.520 5.001 4.470 0.018 0.000 0.280 163 S C -1.458 173.214 174.600 0.120 0.000 1.112 163 S CA -0.646 57.615 58.200 0.101 0.000 0.925 163 S CB 1.251 64.502 63.200 0.086 0.000 1.067 163 S HN 0.221 nan 8.310 nan 0.000 0.479 164 V N 3.887 123.867 119.914 0.110 0.000 2.487 164 V HA 0.522 4.653 4.120 0.018 0.000 0.298 164 V C 0.690 176.856 176.094 0.120 0.000 1.028 164 V CA -0.842 61.533 62.300 0.125 0.000 0.860 164 V CB 1.413 33.292 31.823 0.093 0.000 0.991 164 V HN 1.026 nan 8.190 nan 0.000 0.427 165 T N 1.960 116.585 114.554 0.118 0.000 2.748 165 T HA 0.251 4.612 4.350 0.018 0.000 0.304 165 T C 0.062 174.840 174.700 0.130 0.000 1.041 165 T CA -0.545 61.610 62.100 0.091 0.000 1.033 165 T CB 0.579 69.470 68.868 0.038 0.000 0.995 165 T HN 0.603 nan 8.240 nan 0.000 0.536 166 Q N 0.743 120.596 119.800 0.088 0.000 2.368 166 Q HA 0.173 4.523 4.340 0.018 0.000 0.237 166 Q C 0.366 176.190 176.000 -0.293 0.000 0.987 166 Q CA -0.274 55.574 55.803 0.074 0.000 0.896 166 Q CB 0.652 29.539 28.738 0.247 0.000 1.241 166 Q HN 0.712 nan 8.270 nan 0.000 0.485 167 E N 1.341 121.079 120.200 -0.770 0.000 2.653 167 E HA -0.171 4.189 4.350 0.018 0.000 0.264 167 E C -0.641 175.444 176.600 -0.858 0.000 0.949 167 E CA 0.511 56.196 56.400 -1.193 0.000 0.953 167 E CB 0.346 29.151 29.700 -1.492 0.000 0.925 167 E HN 0.385 nan 8.360 nan 0.000 0.475 168 D N 0.647 120.706 120.400 -0.568 0.000 2.424 168 D HA -0.034 4.616 4.640 0.018 0.000 0.244 168 D C 0.947 177.094 176.300 -0.254 0.000 1.134 168 D CA 0.248 54.059 54.000 -0.314 0.000 0.881 168 D CB 0.792 41.453 40.800 -0.231 0.000 1.191 168 D HN 0.288 nan 8.370 nan 0.000 0.445 169 S N 2.635 118.272 115.700 -0.105 0.000 2.522 169 S HA -0.021 4.460 4.470 0.018 0.000 0.227 169 S C 1.375 175.965 174.600 -0.017 0.000 0.986 169 S CA 0.420 58.618 58.200 -0.004 0.000 0.929 169 S CB 0.108 63.352 63.200 0.073 0.000 0.769 169 S HN 0.447 nan 8.310 nan 0.000 0.529 170 K N 1.097 121.467 120.400 -0.049 0.000 2.190 170 K HA 0.066 4.397 4.320 0.018 0.000 0.202 170 K C 1.044 177.604 176.600 -0.067 0.000 1.045 170 K CA 1.259 57.520 56.287 -0.043 0.000 0.976 170 K CB 0.075 32.555 32.500 -0.032 0.000 0.849 170 K HN 0.562 nan 8.250 nan 0.000 0.468 171 D N -1.650 118.691 120.400 -0.098 0.000 2.433 171 D HA 0.081 4.731 4.640 0.018 0.000 0.211 171 D C -0.140 176.059 176.300 -0.168 0.000 1.114 171 D CA -0.067 53.869 54.000 -0.107 0.000 0.837 171 D CB 0.752 41.506 40.800 -0.078 0.000 0.984 171 D HN -0.121 nan 8.370 nan 0.000 0.505 172 S N -0.851 114.712 115.700 -0.228 0.000 3.476 172 S HA -0.203 4.278 4.470 0.018 0.000 0.309 172 S C 0.602 174.952 174.600 -0.417 0.000 1.222 172 S CA 1.104 59.101 58.200 -0.339 0.000 0.922 172 S CB -2.704 60.309 63.200 -0.312 0.000 1.023 172 S HN 0.848 nan 8.310 nan 0.000 0.591 173 T N -1.399 112.940 114.554 -0.359 0.000 2.897 173 T HA 0.740 5.101 4.350 0.018 0.000 0.278 173 T C -0.290 174.046 174.700 -0.607 0.000 0.981 173 T CA -0.634 61.266 62.100 -0.335 0.000 0.973 173 T CB 0.975 69.751 68.868 -0.153 0.000 1.092 173 T HN 0.178 nan 8.240 nan 0.000 0.543 174 Y N -0.571 119.476 120.300 -0.421 0.000 2.509 174 Y HA 0.624 5.184 4.550 0.016 0.000 0.341 174 Y C 0.540 176.064 175.900 -0.626 0.000 1.038 174 Y CA -0.860 56.905 58.100 -0.559 0.000 1.089 174 Y CB 2.472 40.470 38.460 -0.769 0.000 1.241 174 Y HN 0.718 nan 8.280 nan 0.000 0.468 175 S N 2.383 118.017 115.700 -0.110 0.000 2.566 175 S HA 0.712 5.192 4.470 0.018 0.000 0.298 175 S C -1.501 173.249 174.600 0.250 0.000 1.083 175 S CA -0.802 57.471 58.200 0.122 0.000 0.978 175 S CB 1.711 64.985 63.200 0.123 0.000 1.073 175 S HN 0.579 nan 8.310 nan 0.000 0.491 176 L N 2.083 123.561 121.223 0.425 0.000 2.388 176 L HA 0.776 5.127 4.340 0.018 0.000 0.264 176 L C -0.764 176.253 176.870 0.245 0.000 0.998 176 L CA -0.358 54.678 54.840 0.326 0.000 0.817 176 L CB 2.016 44.317 42.059 0.403 0.000 1.338 176 L HN 0.791 nan 8.230 nan 0.000 0.414 177 S N 1.728 117.548 115.700 0.200 0.000 2.503 177 S HA 0.671 5.152 4.470 0.018 0.000 0.301 177 S C -0.647 174.078 174.600 0.210 0.000 1.087 177 S CA -0.641 57.682 58.200 0.207 0.000 1.042 177 S CB 1.765 65.074 63.200 0.181 0.000 1.043 177 S HN 0.611 nan 8.310 nan 0.000 0.489 178 S N 1.435 117.297 115.700 0.270 0.000 2.478 178 S HA 0.680 5.160 4.470 0.018 0.000 0.312 178 S C -0.977 173.914 174.600 0.485 0.000 1.094 178 S CA -0.459 57.961 58.200 0.367 0.000 1.081 178 S CB 0.849 64.288 63.200 0.399 0.000 1.007 178 S HN 0.802 nan 8.310 nan 0.000 0.475 179 T N 5.288 120.029 114.554 0.312 0.000 2.815 179 T HA 0.400 4.761 4.350 0.018 0.000 0.289 179 T C -0.762 173.900 174.700 -0.063 0.000 1.000 179 T CA -0.423 61.766 62.100 0.149 0.000 0.958 179 T CB 0.945 69.862 68.868 0.082 0.000 0.944 179 T HN 0.553 nan 8.240 nan 0.000 0.442 180 L N 3.877 124.854 121.223 -0.411 0.000 2.276 180 L HA 0.625 4.975 4.340 0.018 0.000 0.286 180 L C -0.264 176.395 176.870 -0.353 0.000 1.061 180 L CA 0.327 54.770 54.840 -0.662 0.000 0.807 180 L CB 1.017 42.162 42.059 -1.523 0.000 1.177 180 L HN 0.547 nan 8.230 nan 0.000 0.429 181 T N 6.665 121.088 114.554 -0.218 0.000 2.770 181 T HA 0.634 4.994 4.350 0.018 0.000 0.283 181 T C -0.411 174.237 174.700 -0.087 0.000 0.988 181 T CA -0.319 61.700 62.100 -0.134 0.000 0.957 181 T CB 0.760 69.577 68.868 -0.085 0.000 0.930 181 T HN 0.466 nan 8.240 nan 0.000 0.443 182 L N 2.154 123.338 121.223 -0.065 0.000 2.354 182 L HA 0.588 4.938 4.340 0.018 0.000 0.264 182 L C 0.676 177.553 176.870 0.011 0.000 1.008 182 L CA -1.211 53.636 54.840 0.012 0.000 0.819 182 L CB 2.257 44.379 42.059 0.105 0.000 1.339 182 L HN 0.700 nan 8.230 nan 0.000 0.420 183 S N 0.134 115.861 115.700 0.044 0.000 2.579 183 S HA 0.070 4.551 4.470 0.018 0.000 0.275 183 S C 0.867 175.516 174.600 0.082 0.000 1.345 183 S CA -0.408 57.818 58.200 0.043 0.000 1.031 183 S CB 1.217 64.445 63.200 0.046 0.000 0.892 183 S HN 0.765 nan 8.310 nan 0.000 0.529 184 K N 1.394 121.832 120.400 0.063 0.000 2.063 184 K HA -0.190 4.141 4.320 0.018 0.000 0.208 184 K C 2.254 178.940 176.600 0.143 0.000 1.048 184 K CA 1.473 57.823 56.287 0.106 0.000 0.928 184 K CB -0.975 31.562 32.500 0.062 0.000 0.713 184 K HN 0.806 nan 8.250 nan 0.000 0.442 185 A N 1.968 124.843 122.820 0.091 0.000 1.859 185 A HA -0.245 4.085 4.320 0.018 0.000 0.217 185 A C 1.833 179.469 177.584 0.086 0.000 1.198 185 A CA 2.275 54.354 52.037 0.071 0.000 0.629 185 A CB -0.852 18.176 19.000 0.046 0.000 0.830 185 A HN 0.405 nan 8.150 nan 0.000 0.446 186 D N -1.974 118.497 120.400 0.118 0.000 2.123 186 D HA -0.165 4.486 4.640 0.018 0.000 0.196 186 D C 1.706 178.171 176.300 0.275 0.000 0.992 186 D CA 1.661 55.763 54.000 0.169 0.000 0.833 186 D CB -0.456 40.450 40.800 0.177 0.000 0.954 186 D HN 0.610 nan 8.370 nan 0.000 0.455 187 Y N 1.815 122.208 120.300 0.155 0.000 2.224 187 Y HA -0.162 4.399 4.550 0.018 0.000 0.289 187 Y C 1.860 177.883 175.900 0.206 0.000 1.146 187 Y CA 1.338 59.557 58.100 0.198 0.000 1.182 187 Y CB 0.137 38.620 38.460 0.040 0.000 0.983 187 Y HN -0.123 nan 8.280 nan 0.000 0.524 188 E N 0.219 120.450 120.200 0.052 0.000 2.427 188 E HA -0.110 4.251 4.350 0.018 0.000 0.196 188 E C 1.755 178.299 176.600 -0.095 0.000 1.028 188 E CA 0.625 56.996 56.400 -0.048 0.000 0.864 188 E CB -0.089 29.630 29.700 0.030 0.000 0.813 188 E HN 0.538 nan 8.360 nan 0.000 0.514 189 K N -0.172 120.146 120.400 -0.137 0.000 2.288 189 K HA -0.029 4.301 4.320 0.018 0.000 0.201 189 K C 0.668 176.950 176.600 -0.529 0.000 1.048 189 K CA 0.742 56.806 56.287 -0.372 0.000 0.956 189 K CB 0.225 32.382 32.500 -0.573 0.000 0.746 189 K HN 0.141 nan 8.250 nan 0.000 0.461 190 H N -1.449 117.596 119.070 -0.042 0.000 2.834 190 H HA 0.240 4.806 4.556 0.018 0.000 0.369 190 H C 0.430 175.704 175.328 -0.090 0.000 1.174 190 H CA -0.613 55.373 56.048 -0.104 0.000 1.165 190 H CB 2.036 31.681 29.762 -0.194 0.000 1.820 190 H HN -0.234 nan 8.280 nan 0.000 0.558 191 K N 0.723 121.109 120.400 -0.024 0.000 2.353 191 K HA 0.164 4.494 4.320 0.018 0.000 0.206 191 K C -0.142 176.420 176.600 -0.063 0.000 1.191 191 K CA 0.476 56.758 56.287 -0.008 0.000 0.897 191 K CB 0.723 33.212 32.500 -0.018 0.000 1.283 191 K HN 0.244 nan 8.250 nan 0.000 0.477 192 V N 3.078 122.841 119.914 -0.250 0.000 2.364 192 V HA 0.236 4.366 4.120 0.018 0.000 0.272 192 V C -1.023 174.712 176.094 -0.597 0.000 1.036 192 V CA -0.536 61.585 62.300 -0.299 0.000 0.880 192 V CB 0.433 32.138 31.823 -0.198 0.000 0.991 192 V HN 0.103 nan 8.190 nan 0.000 0.460 193 Y N 3.145 123.152 120.300 -0.487 0.000 2.334 193 Y HA 0.724 5.285 4.550 0.018 0.000 0.336 193 Y C 0.349 176.098 175.900 -0.251 0.000 0.960 193 Y CA -0.448 57.400 58.100 -0.421 0.000 1.164 193 Y CB 1.928 39.922 38.460 -0.778 0.000 1.155 193 Y HN 0.708 nan 8.280 nan 0.000 0.478 194 A N 2.241 125.104 122.820 0.072 0.000 2.374 194 A HA 0.613 4.943 4.320 0.018 0.000 0.305 194 A C -1.383 176.142 177.584 -0.098 0.000 1.053 194 A CA -0.718 51.317 52.037 -0.004 0.000 0.726 194 A CB 0.896 19.854 19.000 -0.070 0.000 1.229 194 A HN 0.840 nan 8.150 nan 0.000 0.431 195 c N 2.344 120.754 118.600 -0.317 0.000 2.264 195 c HA 0.693 5.274 4.570 0.018 0.000 0.324 195 c C -0.023 173.834 174.090 -0.389 0.000 1.267 195 c CA -0.284 55.630 56.329 -0.693 0.000 1.618 195 c CB -0.416 41.611 42.510 -0.805 0.000 2.278 195 c HN 0.911 nan 8.230 nan 0.000 0.499 196 E N 4.377 124.371 120.200 -0.343 0.000 2.133 196 E HA 0.601 4.961 4.350 0.018 0.000 0.274 196 E C -1.283 175.184 176.600 -0.221 0.000 0.930 196 E CA -0.408 55.857 56.400 -0.225 0.000 0.770 196 E CB 1.412 31.018 29.700 -0.156 0.000 1.104 196 E HN 0.637 nan 8.360 nan 0.000 0.403 197 V N 4.187 123.986 119.914 -0.191 0.000 2.417 197 V HA 0.344 4.474 4.120 0.018 0.000 0.291 197 V C -0.238 175.781 176.094 -0.126 0.000 1.024 197 V CA -0.588 61.605 62.300 -0.178 0.000 0.861 197 V CB 1.775 33.473 31.823 -0.208 0.000 0.985 197 V HN 0.738 nan 8.190 nan 0.000 0.436 198 T N 4.405 118.898 114.554 -0.102 0.000 2.779 198 T HA 0.616 4.976 4.350 0.018 0.000 0.280 198 T C -0.891 173.791 174.700 -0.029 0.000 0.987 198 T CA -0.374 61.687 62.100 -0.065 0.000 0.966 198 T CB 0.822 69.649 68.868 -0.067 0.000 0.933 198 T HN 0.874 nan 8.240 nan 0.000 0.442 199 H N 0.783 119.777 119.070 -0.126 0.000 2.996 199 H HA 0.311 4.878 4.556 0.017 0.000 0.368 199 H C 0.923 176.211 175.328 -0.067 0.000 1.185 199 H CA -0.580 55.395 56.048 -0.123 0.000 1.160 199 H CB 1.706 31.357 29.762 -0.185 0.000 1.820 199 H HN 0.525 nan 8.280 nan 0.000 0.547 200 Q N 2.330 121.764 119.800 -0.611 0.000 2.173 200 Q HA -0.124 4.226 4.340 0.018 0.000 0.208 200 Q C 1.262 177.213 176.000 -0.082 0.000 0.989 200 Q CA 1.970 57.561 55.803 -0.354 0.000 0.872 200 Q CB -0.285 28.194 28.738 -0.432 0.000 0.909 200 Q HN 0.887 nan 8.270 nan 0.000 0.420 201 G N -0.435 108.483 108.800 0.197 0.000 2.985 201 G HA2 0.200 4.171 3.960 0.018 0.000 0.209 201 G HA3 0.200 4.171 3.960 0.018 0.000 0.209 201 G C 0.045 175.045 174.900 0.167 0.000 1.165 201 G CA -0.214 45.050 45.100 0.273 0.000 0.776 201 G HN 0.115 nan 8.290 nan 0.000 0.541 202 L N 0.168 121.465 121.223 0.122 0.000 2.341 202 L HA 0.317 4.668 4.340 0.018 0.000 0.278 202 L C 1.256 178.135 176.870 0.015 0.000 1.005 202 L CA -0.638 54.231 54.840 0.048 0.000 0.818 202 L CB 2.139 44.211 42.059 0.023 0.000 1.259 202 L HN -0.068 nan 8.230 nan 0.000 0.418 203 S N 0.263 115.965 115.700 0.004 0.000 2.402 203 S HA -0.064 4.417 4.470 0.018 0.000 0.229 203 S C 0.678 175.268 174.600 -0.016 0.000 1.021 203 S CA 0.878 59.075 58.200 -0.005 0.000 0.974 203 S CB 0.046 63.243 63.200 -0.005 0.000 0.800 203 S HN 0.655 nan 8.310 nan 0.000 0.484 204 S N -0.130 115.557 115.700 -0.022 0.000 2.579 204 S HA 0.540 5.021 4.470 0.018 0.000 0.272 204 S C -3.038 171.537 174.600 -0.041 0.000 1.141 204 S CA -1.636 56.545 58.200 -0.031 0.000 0.843 204 S CB 1.087 64.269 63.200 -0.031 0.000 1.122 204 S HN -0.156 nan 8.310 nan 0.000 0.468 205 P HA 0.188 nan 4.420 nan 0.000 0.266 205 P C -1.311 175.943 177.300 -0.077 0.000 1.195 205 P CA -0.293 62.768 63.100 -0.065 0.000 0.768 205 P CB 0.397 32.056 31.700 -0.069 0.000 0.838 206 V N 3.887 123.743 119.914 -0.097 0.000 2.394 206 V HA 0.257 4.388 4.120 0.018 0.000 0.282 206 V C 0.370 176.385 176.094 -0.132 0.000 1.031 206 V CA -0.009 62.224 62.300 -0.112 0.000 0.881 206 V CB 1.407 33.152 31.823 -0.130 0.000 0.982 206 V HN 0.514 nan 8.190 nan 0.000 0.451 207 T N 6.032 120.515 114.554 -0.118 0.000 2.771 207 T HA 0.458 4.819 4.350 0.018 0.000 0.281 207 T C -0.295 174.337 174.700 -0.113 0.000 0.982 207 T CA -0.710 61.317 62.100 -0.122 0.000 0.978 207 T CB 0.820 69.630 68.868 -0.097 0.000 0.930 207 T HN 0.392 nan 8.240 nan 0.000 0.447 208 K N 2.541 122.867 120.400 -0.123 0.000 2.270 208 K HA 0.742 5.073 4.320 0.018 0.000 0.255 208 K C -0.351 176.239 176.600 -0.015 0.000 0.936 208 K CA -0.666 55.573 56.287 -0.080 0.000 0.809 208 K CB 1.999 34.432 32.500 -0.112 0.000 1.131 208 K HN 0.802 nan 8.250 nan 0.000 0.427 209 S N 1.203 116.934 115.700 0.051 0.000 2.596 209 S HA 0.813 5.294 4.470 0.018 0.000 0.270 209 S C -0.954 173.782 174.600 0.227 0.000 1.155 209 S CA -0.954 57.300 58.200 0.090 0.000 0.827 209 S CB 1.129 64.319 63.200 -0.018 0.000 1.130 209 S HN 0.470 nan 8.310 nan 0.000 0.467 210 F N -0.691 119.344 119.950 0.143 0.000 2.643 210 F HA 0.745 5.282 4.527 0.017 0.000 0.314 210 F C -1.082 174.824 175.800 0.177 0.000 1.096 210 F CA -1.122 56.961 58.000 0.139 0.000 0.953 210 F CB 0.989 40.078 39.000 0.148 0.000 1.345 210 F HN 0.490 nan 8.300 nan 0.000 0.468 211 N N 1.600 120.468 118.700 0.279 0.000 2.438 211 N HA 0.236 4.986 4.740 0.018 0.000 0.282 211 N C -0.865 174.882 175.510 0.395 0.000 1.037 211 N CA -0.649 52.528 53.050 0.212 0.000 0.942 211 N CB 1.935 40.502 38.487 0.133 0.000 1.136 211 N HN 0.710 nan 8.380 nan 0.000 0.481 212 R N 1.227 121.938 120.500 0.352 0.000 2.473 212 R HA 0.157 4.508 4.340 0.018 0.000 0.315 212 R C 0.894 177.312 176.300 0.197 0.000 0.972 212 R CA 1.237 57.533 56.100 0.327 0.000 1.047 212 R CB -0.402 29.948 30.300 0.083 0.000 0.932 212 R HN 0.861 nan 8.270 nan 0.000 0.411 213 G N 1.129 110.048 108.800 0.197 0.000 2.493 213 G HA2 -0.315 3.655 3.960 0.018 0.000 0.206 213 G HA3 -0.315 3.655 3.960 0.018 0.000 0.206 213 G C 0.287 175.256 174.900 0.115 0.000 1.109 213 G CA 0.103 45.279 45.100 0.127 0.000 0.689 213 G HN 0.884 nan 8.290 nan 0.000 0.516 214 E N 0.000 120.284 120.200 0.139 0.000 2.725 214 E HA 0.000 4.361 4.350 0.018 0.000 0.291 214 E CA 0.000 56.468 56.400 0.113 0.000 0.976 214 E CB 0.000 29.781 29.700 0.135 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440