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 1bqy_1_B DATA FIRST_RESID 16 DATA SEQUENCE VFGGDEcNIN EHRSLVVLFN SXNGFLcGGT LINQDWVVTA AHcDSXNNFQ DATA SEQUENCE LLFGVHSKKI LNEDEQTRDP KEKFFCPNRK DDEVDKDIML IKLDSSVSNS DATA SEQUENCE EHIAPLSLPS XSPPXSVGSV cRIMGWGKTI PTKEIYPDVP HcANINILDH DATA SEQUENCE AVcRTASWRQ VANTTLcAGI GGRDTcHFDS GGPLIcNXXX XGIFQGIVSW DATA SEQUENCE GGHPcQPGEP GVYTKVFDYL DWIKSIIAGP 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.208 176.094 0.190 0.000 1.182 16 V CA 0.000 62.388 62.300 0.147 0.000 1.235 16 V CB 0.000 31.893 31.823 0.116 0.000 1.184 17 F N 4.298 124.278 119.950 0.051 0.000 2.405 17 F HA 0.735 5.262 4.527 -0.000 0.000 0.355 17 F C 0.977 176.806 175.800 0.049 0.000 1.121 17 F CA 0.454 58.478 58.000 0.040 0.000 1.112 17 F CB 1.422 40.444 39.000 0.036 0.000 1.126 17 F HN 1.008 nan 8.300 nan 0.000 0.481 18 G N 3.298 111.857 108.800 -0.401 0.000 2.144 18 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 18 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 18 G C 0.236 175.036 174.900 -0.167 0.000 0.988 18 G CA -0.059 44.776 45.100 -0.441 0.000 0.659 18 G HN 1.316 nan 8.290 nan 0.000 0.522 19 G N -0.388 108.386 108.800 -0.044 0.000 3.234 19 G HA2 0.772 4.732 3.960 -0.000 0.000 0.159 19 G HA3 0.772 4.732 3.960 -0.000 0.000 0.159 19 G C -0.499 174.373 174.900 -0.047 0.000 1.175 19 G CA 0.607 45.688 45.100 -0.031 0.000 0.900 19 G HN 0.880 nan 8.290 nan 0.000 0.621 20 D N -1.750 118.563 120.400 -0.146 0.000 2.677 20 D HA 0.379 5.019 4.640 -0.000 0.000 0.298 20 D C -1.089 174.861 176.300 -0.584 0.000 1.250 20 D CA -0.813 52.994 54.000 -0.321 0.000 0.888 20 D CB 1.036 41.731 40.800 -0.175 0.000 1.397 20 D HN 0.366 nan 8.370 nan 0.000 0.461 21 E N -0.250 119.590 120.200 -0.600 0.000 2.384 21 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 21 E C -0.303 176.183 176.600 -0.190 0.000 1.012 21 E CA -0.437 55.683 56.400 -0.466 0.000 0.901 21 E CB 0.642 30.186 29.700 -0.259 0.000 0.967 21 E HN 0.316 nan 8.360 nan 0.000 0.435 22 c N 3.072 121.597 118.600 -0.125 0.000 2.657 22 c HA 0.048 4.617 4.570 -0.000 0.000 0.404 22 c C 1.073 175.263 174.090 0.167 0.000 1.291 22 c CA -0.820 55.511 56.329 0.003 0.000 2.218 22 c CB -0.339 42.139 42.510 -0.053 0.000 2.687 22 c HN 0.741 nan 8.230 nan 0.000 0.634 23 N N 1.273 120.048 118.700 0.126 0.000 2.492 23 N HA 0.019 4.759 4.740 -0.000 0.000 0.260 23 N C 0.937 176.505 175.510 0.096 0.000 1.215 23 N CA -0.033 53.071 53.050 0.090 0.000 0.923 23 N CB 0.415 38.929 38.487 0.045 0.000 1.092 23 N HN 0.812 nan 8.380 nan 0.000 0.448 24 I N 2.977 123.464 120.570 -0.138 0.000 2.530 24 I HA -0.243 3.927 4.170 -0.000 0.000 0.257 24 I C 0.806 176.789 176.117 -0.224 0.000 1.179 24 I CA 1.078 62.102 61.300 -0.459 0.000 1.440 24 I CB 0.034 37.700 38.000 -0.557 0.000 1.087 24 I HN 0.527 nan 8.210 nan 0.000 0.440 25 N N 0.708 119.360 118.700 -0.081 0.000 2.205 25 N HA -0.031 4.709 4.740 -0.000 0.000 0.201 25 N C 0.846 176.330 175.510 -0.043 0.000 1.128 25 N CA 0.348 53.367 53.050 -0.051 0.000 0.867 25 N CB 0.305 38.778 38.487 -0.024 0.000 0.996 25 N HN 0.612 nan 8.380 nan 0.000 0.503 26 E N 0.497 120.706 120.200 0.014 0.000 2.403 26 E HA -0.036 4.314 4.350 -0.000 0.000 0.188 26 E C -0.130 176.554 176.600 0.140 0.000 1.056 26 E CA 0.014 56.455 56.400 0.068 0.000 0.892 26 E CB -0.432 29.318 29.700 0.083 0.000 1.049 26 E HN 0.459 nan 8.360 nan 0.000 0.465 27 H N -1.634 117.470 119.070 0.056 0.000 3.074 27 H HA 0.406 4.962 4.556 -0.000 0.000 0.227 27 H C 0.470 175.863 175.328 0.108 0.000 1.365 27 H CA -0.852 55.235 56.048 0.066 0.000 1.078 27 H CB 0.064 29.853 29.762 0.046 0.000 2.347 27 H HN -0.031 nan 8.280 nan 0.000 0.567 28 R N 0.312 120.802 120.500 -0.018 0.000 2.237 28 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 28 R C 1.007 177.376 176.300 0.114 0.000 1.080 28 R CA 1.315 57.429 56.100 0.023 0.000 0.995 28 R CB 0.105 30.411 30.300 0.010 0.000 0.875 28 R HN 0.540 nan 8.270 nan 0.000 0.462 29 S N 0.046 115.817 115.700 0.118 0.000 2.535 29 S HA 0.109 4.579 4.470 -0.000 0.000 0.214 29 S C 0.892 175.594 174.600 0.169 0.000 0.980 29 S CA -0.332 57.939 58.200 0.119 0.000 0.907 29 S CB 0.145 63.361 63.200 0.028 0.000 0.790 29 S HN 0.156 nan 8.310 nan 0.000 0.510 30 L N 3.373 124.735 121.223 0.231 0.000 2.500 30 L HA 0.265 4.605 4.340 -0.000 0.000 0.272 30 L C -0.707 176.355 176.870 0.321 0.000 1.149 30 L CA -0.192 54.819 54.840 0.285 0.000 0.897 30 L CB 0.773 43.050 42.059 0.363 0.000 1.178 30 L HN 0.143 nan 8.230 nan 0.000 0.473 31 V N 5.339 125.386 119.914 0.222 0.000 2.834 31 V HA 0.432 4.552 4.120 -0.000 0.000 0.313 31 V C -0.058 176.073 176.094 0.063 0.000 1.060 31 V CA -0.673 61.650 62.300 0.038 0.000 0.989 31 V CB 2.224 34.007 31.823 -0.068 0.000 1.041 31 V HN 0.410 nan 8.190 nan 0.000 0.459 32 V N 3.982 123.834 119.914 -0.104 0.000 2.444 32 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 32 V C -0.464 175.567 176.094 -0.105 0.000 1.022 32 V CA -0.436 61.794 62.300 -0.115 0.000 0.850 32 V CB 1.595 33.284 31.823 -0.225 0.000 0.992 32 V HN 0.577 nan 8.190 nan 0.000 0.426 33 L N 6.513 127.606 121.223 -0.218 0.000 2.282 33 L HA 0.740 5.080 4.340 -0.000 0.000 0.288 33 L C -0.492 176.253 176.870 -0.210 0.000 1.033 33 L CA -0.297 54.434 54.840 -0.180 0.000 0.807 33 L CB 1.053 42.897 42.059 -0.358 0.000 1.209 33 L HN 0.724 nan 8.230 nan 0.000 0.423 34 F N 1.453 121.275 119.950 -0.212 0.000 2.715 34 F HA 0.799 5.326 4.527 -0.000 0.000 0.318 34 F C -0.836 174.946 175.800 -0.029 0.000 1.141 34 F CA -1.007 56.882 58.000 -0.185 0.000 0.950 34 F CB 1.412 40.316 39.000 -0.160 0.000 1.374 34 F HN 0.518 nan 8.300 nan 0.000 0.477 35 N N -1.086 117.571 118.700 -0.071 0.000 3.439 35 N HA 0.424 5.164 4.740 -0.000 0.000 0.313 35 N C -1.264 174.282 175.510 0.061 0.000 1.598 35 N CA -0.637 52.343 53.050 -0.115 0.000 0.830 35 N CB 0.475 38.936 38.487 -0.043 0.000 1.849 35 N HN 0.623 nan 8.380 nan 0.000 0.598 39 G N 1.178 110.021 108.800 0.072 0.000 2.428 39 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.202 39 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.202 39 G C -1.058 173.902 174.900 0.100 0.000 1.247 39 G CA -0.749 44.392 45.100 0.068 0.000 1.020 39 G HN 0.148 nan 8.290 nan 0.000 0.529 40 F N 1.023 120.874 119.950 -0.166 0.000 2.563 40 F HA 0.575 5.102 4.527 -0.000 0.000 0.363 40 F C 1.549 177.256 175.800 -0.156 0.000 1.123 40 F CA 0.584 58.450 58.000 -0.223 0.000 1.307 40 F CB 0.363 39.071 39.000 -0.486 0.000 1.115 40 F HN 0.433 nan 8.300 nan 0.000 0.592 41 L N 3.043 123.849 121.223 -0.695 0.000 2.666 41 L HA 0.244 4.584 4.340 -0.000 0.000 0.184 41 L C -0.093 176.570 176.870 -0.345 0.000 1.092 41 L CA 0.179 54.831 54.840 -0.315 0.000 0.857 41 L CB 0.595 42.473 42.059 -0.302 0.000 1.281 41 L HN 0.613 nan 8.230 nan 0.000 0.489 42 c N -1.703 116.452 118.600 -0.742 0.000 3.272 42 c HA 0.624 5.194 4.570 -0.000 0.000 0.363 42 c C 0.189 174.132 174.090 -0.246 0.000 1.514 42 c CA -0.835 55.302 56.329 -0.320 0.000 1.185 42 c CB 1.017 43.403 42.510 -0.207 0.000 1.716 42 c HN 0.473 nan 8.230 nan 0.000 0.440 43 G N -0.553 108.296 108.800 0.082 0.000 2.552 43 G HA2 0.781 4.741 3.960 -0.000 0.000 0.318 43 G HA3 0.781 4.741 3.960 -0.000 0.000 0.318 43 G C -0.351 174.606 174.900 0.094 0.000 1.240 43 G CA 0.255 45.478 45.100 0.206 0.000 1.002 43 G HN 1.452 nan 8.290 nan 0.000 0.493 44 G N -2.069 106.807 108.800 0.126 0.000 2.600 44 G HA2 0.587 4.547 3.960 -0.000 0.000 0.293 44 G HA3 0.587 4.547 3.960 -0.000 0.000 0.293 44 G C -1.417 173.541 174.900 0.098 0.000 1.408 44 G CA -0.371 44.786 45.100 0.095 0.000 0.782 44 G HN 0.746 nan 8.290 nan 0.000 0.482 45 T N 0.433 115.029 114.554 0.069 0.000 2.928 45 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 45 T C -1.066 173.658 174.700 0.041 0.000 1.000 45 T CA -0.385 61.693 62.100 -0.038 0.000 0.989 45 T CB 1.796 70.428 68.868 -0.394 0.000 1.005 45 T HN 0.558 nan 8.240 nan 0.000 0.442 46 L N 5.359 126.635 121.223 0.089 0.000 2.278 46 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 46 L C 0.946 177.849 176.870 0.055 0.000 1.072 46 L CA -0.167 54.760 54.840 0.143 0.000 0.819 46 L CB -0.032 42.137 42.059 0.184 0.000 1.176 46 L HN 0.783 nan 8.230 nan 0.000 0.435 47 I N 1.249 121.879 120.570 0.100 0.000 3.462 47 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 47 I C 0.037 176.211 176.117 0.094 0.000 1.236 47 I CA 0.001 61.357 61.300 0.093 0.000 1.418 47 I CB -0.136 37.950 38.000 0.145 0.000 1.102 47 I HN 0.700 nan 8.210 nan 0.000 0.441 48 N N 0.295 119.064 118.700 0.116 0.000 3.308 48 N HA 0.070 4.810 4.740 -0.000 0.000 0.276 48 N C 0.078 175.636 175.510 0.080 0.000 1.533 48 N CA -0.452 52.657 53.050 0.098 0.000 0.878 48 N CB 0.237 38.797 38.487 0.122 0.000 1.566 48 N HN 0.130 nan 8.380 nan 0.000 0.546 49 Q N -1.571 118.258 119.800 0.049 0.000 2.488 49 Q HA 0.100 4.440 4.340 -0.000 0.000 0.211 49 Q C -0.567 175.411 176.000 -0.037 0.000 0.967 49 Q CA 1.231 57.023 55.803 -0.018 0.000 0.926 49 Q CB -0.170 28.551 28.738 -0.029 0.000 0.992 49 Q HN 0.587 nan 8.270 nan 0.000 0.506 50 D N -1.245 119.182 120.400 0.045 0.000 2.498 50 D HA 0.108 4.748 4.640 -0.000 0.000 0.223 50 D C -0.829 175.325 176.300 -0.243 0.000 1.125 50 D CA 0.114 54.059 54.000 -0.092 0.000 0.835 50 D CB 0.487 41.235 40.800 -0.088 0.000 1.086 50 D HN 0.160 nan 8.370 nan 0.000 0.510 51 W N 0.994 122.306 121.300 0.021 0.000 2.844 51 W HA 0.537 5.197 4.660 0.000 0.000 0.340 51 W C -0.510 176.065 176.519 0.095 0.000 1.093 51 W CA -0.699 56.680 57.345 0.057 0.000 1.212 51 W CB 1.549 31.027 29.460 0.030 0.000 1.422 51 W HN -0.458 nan 8.180 nan 0.000 0.515 52 V N 3.123 123.246 119.914 0.350 0.000 2.588 52 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 52 V C -0.703 175.556 176.094 0.274 0.000 1.042 52 V CA -1.093 61.380 62.300 0.288 0.000 0.877 52 V CB 1.832 33.823 31.823 0.281 0.000 0.996 52 V HN 0.314 nan 8.190 nan 0.000 0.425 53 V N 4.239 124.297 119.914 0.240 0.000 2.427 53 V HA 0.767 4.887 4.120 -0.000 0.000 0.286 53 V C 0.250 176.469 176.094 0.208 0.000 1.034 53 V CA 0.111 62.564 62.300 0.255 0.000 0.893 53 V CB 1.704 33.742 31.823 0.359 0.000 0.982 53 V HN 1.017 nan 8.190 nan 0.000 0.452 54 T N 2.792 117.446 114.554 0.167 0.000 2.645 54 T HA 0.742 5.092 4.350 -0.000 0.000 0.300 54 T C -0.853 173.891 174.700 0.073 0.000 1.210 54 T CA 0.191 62.354 62.100 0.105 0.000 1.034 54 T CB 1.675 70.559 68.868 0.026 0.000 1.537 54 T HN 0.974 nan 8.240 nan 0.000 0.492 55 A N 0.410 123.230 122.820 0.000 0.000 2.316 55 A HA 0.737 5.057 4.320 -0.000 0.000 0.284 55 A C 1.436 179.011 177.584 -0.015 0.000 1.115 55 A CA 0.231 52.256 52.037 -0.020 0.000 0.812 55 A CB 0.323 19.250 19.000 -0.122 0.000 1.064 55 A HN 1.225 nan 8.150 nan 0.000 0.489 56 A N 0.738 123.622 122.820 0.107 0.000 2.015 56 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 56 A C 1.686 179.392 177.584 0.204 0.000 1.163 56 A CA 1.590 53.789 52.037 0.271 0.000 0.646 56 A CB -0.879 18.341 19.000 0.368 0.000 0.806 56 A HN 1.060 nan 8.150 nan 0.000 0.448 57 H N -2.363 116.767 119.070 0.101 0.000 2.555 57 H HA 0.022 4.578 4.556 -0.000 0.000 0.269 57 H C 1.111 176.451 175.328 0.020 0.000 0.988 57 H CA 1.086 57.165 56.048 0.051 0.000 1.178 57 H CB -0.476 29.311 29.762 0.040 0.000 1.373 57 H HN 0.387 nan 8.280 nan 0.000 0.588 58 c N 1.448 119.898 118.600 -0.249 0.000 2.626 58 c HA 0.067 4.637 4.570 -0.000 0.000 0.266 58 c C 0.835 174.790 174.090 -0.226 0.000 1.317 58 c CA -0.473 55.700 56.329 -0.260 0.000 1.716 58 c CB -1.283 41.025 42.510 -0.337 0.000 1.819 58 c HN 0.508 nan 8.230 nan 0.000 0.578 59 D N 0.596 120.956 120.400 -0.067 0.000 2.378 59 D HA 0.338 4.978 4.640 -0.000 0.000 0.238 59 D C 0.228 176.517 176.300 -0.018 0.000 1.180 59 D CA 1.089 55.086 54.000 -0.006 0.000 0.895 59 D CB 0.679 41.611 40.800 0.219 0.000 1.192 59 D HN 0.264 nan 8.370 nan 0.000 0.438 63 N N 0.474 119.217 118.700 0.071 0.000 2.249 63 N HA 0.604 5.344 4.740 -0.000 0.000 0.296 63 N C -1.296 174.245 175.510 0.052 0.000 1.051 63 N CA -0.185 52.840 53.050 -0.041 0.000 0.815 63 N CB 2.384 40.828 38.487 -0.071 0.000 1.487 63 N HN 0.171 nan 8.380 nan 0.000 0.475 64 F N -1.227 118.604 119.950 -0.197 0.000 2.807 64 F HA 0.500 5.027 4.527 -0.000 0.000 0.316 64 F C -1.420 174.141 175.800 -0.397 0.000 1.162 64 F CA -0.948 56.858 58.000 -0.323 0.000 0.910 64 F CB 1.219 40.063 39.000 -0.259 0.000 1.314 64 F HN 0.203 nan 8.300 nan 0.000 0.454 65 Q N 0.755 120.287 119.800 -0.446 0.000 2.528 65 Q HA 0.800 5.140 4.340 -0.000 0.000 0.289 65 Q C -2.004 173.856 176.000 -0.233 0.000 1.091 65 Q CA -1.312 54.204 55.803 -0.478 0.000 0.797 65 Q CB 3.319 31.640 28.738 -0.696 0.000 1.466 65 Q HN 0.632 nan 8.270 nan 0.000 0.436 66 L N 1.032 122.233 121.223 -0.036 0.000 2.385 66 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 66 L C -1.134 175.651 176.870 -0.141 0.000 0.990 66 L CA -0.176 54.621 54.840 -0.072 0.000 0.821 66 L CB 1.541 43.515 42.059 -0.141 0.000 1.279 66 L HN 0.377 nan 8.230 nan 0.000 0.412 67 L N 3.090 124.182 121.223 -0.217 0.000 2.322 67 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 67 L C -1.095 175.519 176.870 -0.425 0.000 1.014 67 L CA -0.249 54.474 54.840 -0.196 0.000 0.815 67 L CB 1.311 43.295 42.059 -0.124 0.000 1.247 67 L HN 0.409 nan 8.230 nan 0.000 0.421 68 F N 0.575 120.591 119.950 0.109 0.000 2.556 68 F HA 0.587 5.114 4.527 -0.000 0.000 0.327 68 F C 1.137 177.011 175.800 0.123 0.000 1.059 68 F CA -0.462 57.611 58.000 0.122 0.000 0.953 68 F CB 1.743 40.802 39.000 0.099 0.000 1.227 68 F HN 0.577 nan 8.300 nan 0.000 0.478 69 G N 0.773 109.771 108.800 0.330 0.000 2.198 69 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 69 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 69 G C -0.603 174.415 174.900 0.197 0.000 1.025 69 G CA 0.010 45.261 45.100 0.253 0.000 0.769 69 G HN 0.544 nan 8.290 nan 0.000 0.507 70 V N 0.063 120.128 119.914 0.252 0.000 2.539 70 V HA 0.624 4.744 4.120 -0.000 0.000 0.292 70 V C 1.040 177.466 176.094 0.552 0.000 1.045 70 V CA -0.017 62.442 62.300 0.265 0.000 0.945 70 V CB 1.766 33.658 31.823 0.115 0.000 0.993 70 V HN 0.471 nan 8.190 nan 0.000 0.464 71 H N 1.784 121.055 119.070 0.335 0.000 4.278 71 H HA 0.243 4.799 4.556 -0.000 0.000 0.116 71 H C 0.938 176.475 175.328 0.348 0.000 1.206 71 H CA 0.456 56.748 56.048 0.407 0.000 0.893 71 H CB 1.120 31.010 29.762 0.215 0.000 1.325 71 H HN 0.601 nan 8.280 nan 0.000 0.241 72 S N 1.287 117.095 115.700 0.180 0.000 2.523 72 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 72 S C 0.868 175.500 174.600 0.053 0.000 1.281 72 S CA -0.617 57.624 58.200 0.067 0.000 1.050 72 S CB 0.932 64.178 63.200 0.076 0.000 0.937 72 S HN 0.374 nan 8.310 nan 0.000 0.492 73 K N 3.908 124.312 120.400 0.006 0.000 2.288 73 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 73 K C 1.513 178.078 176.600 -0.057 0.000 1.048 73 K CA 0.849 57.086 56.287 -0.083 0.000 0.956 73 K CB 0.017 32.423 32.500 -0.157 0.000 0.746 73 K HN 0.599 nan 8.250 nan 0.000 0.461 74 K N 0.305 120.692 120.400 -0.022 0.000 2.078 74 K HA 0.152 4.472 4.320 -0.000 0.000 0.203 74 K C 0.739 177.338 176.600 -0.001 0.000 1.043 74 K CA 0.533 56.812 56.287 -0.014 0.000 0.960 74 K CB 0.335 32.834 32.500 -0.002 0.000 0.761 74 K HN -0.014 nan 8.250 nan 0.000 0.448 75 I N 3.375 123.956 120.570 0.018 0.000 2.330 75 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 75 I C -0.396 175.741 176.117 0.034 0.000 1.025 75 I CA -0.514 60.802 61.300 0.028 0.000 1.197 75 I CB 1.006 39.031 38.000 0.042 0.000 1.358 75 I HN 0.008 nan 8.210 nan 0.000 0.467 76 L N 5.448 126.683 121.223 0.019 0.000 2.417 76 L HA 0.344 4.684 4.340 -0.000 0.000 0.268 76 L C 0.309 177.194 176.870 0.025 0.000 1.158 76 L CA -0.406 54.445 54.840 0.018 0.000 0.819 76 L CB 0.204 42.265 42.059 0.004 0.000 1.112 76 L HN 0.592 nan 8.230 nan 0.000 0.458 77 N N 0.540 119.252 118.700 0.020 0.000 2.513 77 N HA 0.066 4.806 4.740 -0.000 0.000 0.274 77 N C 0.296 175.845 175.510 0.065 0.000 1.189 77 N CA -0.475 52.588 53.050 0.021 0.000 0.975 77 N CB 1.139 39.597 38.487 -0.049 0.000 1.157 77 N HN 0.601 nan 8.380 nan 0.000 0.465 78 E N 0.033 120.289 120.200 0.093 0.000 2.481 78 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 78 E C -0.244 176.408 176.600 0.086 0.000 1.047 78 E CA 0.469 56.915 56.400 0.077 0.000 0.867 78 E CB 0.116 29.854 29.700 0.065 0.000 0.858 78 E HN 0.565 nan 8.360 nan 0.000 0.513 79 D N 0.409 120.886 120.400 0.129 0.000 2.501 79 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 79 D C -0.131 176.248 176.300 0.130 0.000 1.198 79 D CA -0.157 53.914 54.000 0.119 0.000 0.830 79 D CB -0.228 40.644 40.800 0.120 0.000 1.014 79 D HN 0.001 nan 8.370 nan 0.000 0.496 80 E N 0.652 120.925 120.200 0.121 0.000 2.383 80 E HA 0.160 4.510 4.350 -0.000 0.000 0.264 80 E C 0.095 176.778 176.600 0.140 0.000 1.050 80 E CA -0.008 56.473 56.400 0.135 0.000 0.896 80 E CB 0.759 30.514 29.700 0.092 0.000 0.982 80 E HN 0.148 nan 8.360 nan 0.000 0.424 81 Q N 0.984 120.911 119.800 0.212 0.000 2.394 81 Q HA 0.429 4.769 4.340 -0.000 0.000 0.273 81 Q C -0.908 175.289 176.000 0.329 0.000 1.089 81 Q CA -0.536 55.407 55.803 0.232 0.000 0.812 81 Q CB 2.470 31.335 28.738 0.211 0.000 1.353 81 Q HN 0.417 nan 8.270 nan 0.000 0.438 82 T N 2.155 116.861 114.554 0.253 0.000 2.861 82 T HA 0.700 5.050 4.350 -0.000 0.000 0.287 82 T C -0.436 174.404 174.700 0.233 0.000 1.003 82 T CA -0.785 61.466 62.100 0.252 0.000 0.977 82 T CB 1.386 70.364 68.868 0.183 0.000 0.996 82 T HN 0.202 nan 8.240 nan 0.000 0.448 83 R N 1.611 122.269 120.500 0.263 0.000 2.855 83 R HA 0.622 4.962 4.340 -0.000 0.000 0.266 83 R C -1.485 174.849 176.300 0.056 0.000 1.034 83 R CA -0.886 55.316 56.100 0.170 0.000 0.944 83 R CB 1.524 31.974 30.300 0.250 0.000 1.219 83 R HN 0.551 nan 8.270 nan 0.000 0.474 84 D N 1.491 121.873 120.400 -0.029 0.000 2.340 84 D HA 0.367 5.007 4.640 -0.000 0.000 0.240 84 D C -2.348 173.846 176.300 -0.176 0.000 1.001 84 D CA -1.484 52.430 54.000 -0.144 0.000 0.888 84 D CB 1.977 42.683 40.800 -0.156 0.000 1.310 84 D HN 0.071 nan 8.370 nan 0.000 0.474 85 P HA 0.087 nan 4.420 nan 0.000 0.274 85 P C 0.260 177.409 177.300 -0.251 0.000 1.291 85 P CA -0.091 62.829 63.100 -0.300 0.000 0.815 85 P CB 1.196 32.548 31.700 -0.580 0.000 0.897 86 K N 3.119 123.398 120.400 -0.201 0.000 2.137 86 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 86 K C 0.325 176.813 176.600 -0.185 0.000 1.052 86 K CA 0.879 57.059 56.287 -0.179 0.000 0.961 86 K CB 0.464 32.863 32.500 -0.168 0.000 0.741 86 K HN 0.478 nan 8.250 nan 0.000 0.452 87 E N 0.070 120.140 120.200 -0.217 0.000 2.343 87 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 87 E C -1.581 174.819 176.600 -0.334 0.000 0.910 87 E CA -0.738 55.483 56.400 -0.298 0.000 0.757 87 E CB 2.440 31.975 29.700 -0.275 0.000 1.218 87 E HN -0.035 nan 8.360 nan 0.000 0.435 88 K N 1.792 121.914 120.400 -0.464 0.000 2.316 88 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 88 K C -1.267 174.941 176.600 -0.654 0.000 0.934 88 K CA -0.674 55.401 56.287 -0.354 0.000 0.802 88 K CB 1.519 33.948 32.500 -0.118 0.000 1.171 88 K HN 0.271 nan 8.250 nan 0.000 0.426 89 F N 1.974 121.799 119.950 -0.208 0.000 2.547 89 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 89 F C -0.599 175.088 175.800 -0.188 0.000 1.121 89 F CA -0.745 57.224 58.000 -0.052 0.000 0.911 89 F CB 1.171 40.218 39.000 0.077 0.000 1.179 89 F HN 0.338 nan 8.300 nan 0.000 0.443 90 F N 0.113 120.396 119.950 0.555 0.000 2.611 90 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 90 F C -0.194 175.803 175.800 0.328 0.000 1.061 90 F CA -1.303 56.922 58.000 0.375 0.000 0.954 90 F CB 1.052 40.166 39.000 0.190 0.000 1.301 90 F HN 0.279 nan 8.300 nan 0.000 0.482 91 C N 3.243 122.628 119.300 0.142 0.000 2.633 91 C HA 0.083 4.543 4.460 -0.000 0.000 0.415 91 C C -0.952 174.106 174.990 0.114 0.000 1.393 91 C CA -0.438 58.514 59.018 -0.111 0.000 1.700 91 C CB 0.101 27.686 27.740 -0.258 0.000 2.541 91 C HN 0.596 nan 8.230 nan 0.000 0.603 92 P HA -0.099 nan 4.420 nan 0.000 0.215 92 P C 0.582 177.931 177.300 0.081 0.000 1.153 92 P CA 1.287 64.480 63.100 0.154 0.000 0.853 92 P CB -0.094 31.704 31.700 0.164 0.000 0.788 93 N N -0.164 118.561 118.700 0.042 0.000 3.303 93 N HA 0.035 4.775 4.740 -0.000 0.000 0.304 93 N C 0.371 175.886 175.510 0.008 0.000 1.302 93 N CA 0.010 53.072 53.050 0.019 0.000 1.213 93 N CB -0.005 38.485 38.487 0.005 0.000 1.481 93 N HN 0.177 nan 8.380 nan 0.000 0.546 94 R N 0.420 120.931 120.500 0.018 0.000 2.471 94 R HA 0.336 4.676 4.340 -0.000 0.000 0.113 94 R C 0.535 176.836 176.300 0.002 0.000 1.392 94 R CA -0.386 55.721 56.100 0.013 0.000 1.211 94 R CB 0.525 30.841 30.300 0.027 0.000 1.102 94 R HN -0.049 nan 8.270 nan 0.000 0.430 95 K N 0.135 120.520 120.400 -0.026 0.000 2.313 95 K HA 0.046 4.366 4.320 -0.000 0.000 0.215 95 K C 1.348 177.924 176.600 -0.041 0.000 1.109 95 K CA 0.959 57.224 56.287 -0.036 0.000 0.895 95 K CB -0.180 32.303 32.500 -0.029 0.000 1.234 95 K HN 0.558 nan 8.250 nan 0.000 0.463 96 D N 0.851 121.230 120.400 -0.035 0.000 2.355 96 D HA -0.079 4.561 4.640 -0.000 0.000 0.218 96 D C -0.139 176.133 176.300 -0.046 0.000 1.004 96 D CA 0.274 54.252 54.000 -0.038 0.000 0.880 96 D CB -0.147 40.633 40.800 -0.032 0.000 0.911 96 D HN -0.111 nan 8.370 nan 0.000 0.528 97 D N 1.374 121.746 120.400 -0.047 0.000 2.380 97 D HA 0.004 4.644 4.640 -0.000 0.000 0.230 97 D C 1.035 177.300 176.300 -0.057 0.000 1.154 97 D CA -0.225 53.737 54.000 -0.062 0.000 0.859 97 D CB 1.080 41.844 40.800 -0.060 0.000 1.045 97 D HN 0.178 nan 8.370 nan 0.000 0.495 98 E N 2.509 122.667 120.200 -0.071 0.000 2.160 98 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 98 E C 1.200 177.787 176.600 -0.022 0.000 0.991 98 E CA 1.065 57.436 56.400 -0.048 0.000 0.810 98 E CB 0.354 30.006 29.700 -0.082 0.000 0.742 98 E HN 0.365 nan 8.360 nan 0.000 0.466 99 V N -1.038 118.826 119.914 -0.085 0.000 3.319 99 V HA 0.209 4.329 4.120 -0.000 0.000 0.317 99 V C -0.034 176.067 176.094 0.011 0.000 1.411 99 V CA -0.196 62.084 62.300 -0.033 0.000 1.112 99 V CB 0.006 31.722 31.823 -0.178 0.000 1.031 99 V HN 0.005 nan 8.190 nan 0.000 0.448 100 D N 1.768 122.168 120.400 -0.001 0.000 2.351 100 D HA 0.248 4.888 4.640 -0.000 0.000 0.251 100 D C 0.499 176.835 176.300 0.061 0.000 1.137 100 D CA 0.057 54.074 54.000 0.027 0.000 0.879 100 D CB 0.516 41.318 40.800 0.003 0.000 1.181 100 D HN 0.349 nan 8.370 nan 0.000 0.448 101 K N 2.422 122.878 120.400 0.093 0.000 3.278 101 K HA -0.222 4.098 4.320 -0.000 0.000 0.270 101 K C -0.732 175.873 176.600 0.009 0.000 0.955 101 K CA 0.375 56.708 56.287 0.077 0.000 0.723 101 K CB -0.857 31.679 32.500 0.060 0.000 1.382 101 K HN 0.521 nan 8.250 nan 0.000 0.461 102 D N 1.545 121.978 120.400 0.054 0.000 2.597 102 D HA 0.197 4.837 4.640 -0.000 0.000 0.228 102 D C -0.323 175.985 176.300 0.013 0.000 1.120 102 D CA 0.395 54.450 54.000 0.092 0.000 1.083 102 D CB -0.072 40.846 40.800 0.197 0.000 1.116 102 D HN 0.383 nan 8.370 nan 0.000 0.487 103 I N 1.317 121.869 120.570 -0.029 0.000 2.775 103 I HA 0.395 4.565 4.170 -0.000 0.000 0.295 103 I C -1.853 174.312 176.117 0.079 0.000 1.287 103 I CA -0.861 60.414 61.300 -0.042 0.000 1.029 103 I CB 1.786 39.611 38.000 -0.292 0.000 1.282 103 I HN 0.025 nan 8.210 nan 0.000 0.426 104 M N 7.556 127.223 119.600 0.110 0.000 2.324 104 M HA 0.489 4.969 4.480 -0.000 0.000 0.288 104 M C -2.334 174.047 176.300 0.136 0.000 1.097 104 M CA -0.707 54.611 55.300 0.030 0.000 0.928 104 M CB 1.898 34.430 32.600 -0.114 0.000 1.648 104 M HN 0.528 nan 8.290 nan 0.000 0.460 105 L N 5.769 127.117 121.223 0.207 0.000 2.282 105 L HA 0.638 4.978 4.340 -0.000 0.000 0.288 105 L C -1.072 176.023 176.870 0.374 0.000 1.033 105 L CA -0.155 54.881 54.840 0.325 0.000 0.807 105 L CB 1.625 43.848 42.059 0.274 0.000 1.209 105 L HN 0.656 nan 8.230 nan 0.000 0.423 106 I N 3.656 124.433 120.570 0.345 0.000 2.436 106 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 106 I C -0.393 175.723 176.117 -0.002 0.000 1.010 106 I CA -0.997 60.411 61.300 0.180 0.000 1.098 106 I CB 1.750 39.851 38.000 0.168 0.000 1.266 106 I HN 0.408 nan 8.210 nan 0.000 0.434 107 K N 7.453 127.663 120.400 -0.317 0.000 2.234 107 K HA 0.507 4.827 4.320 -0.000 0.000 0.277 107 K C -0.954 175.392 176.600 -0.423 0.000 1.038 107 K CA -0.205 55.568 56.287 -0.856 0.000 0.888 107 K CB 0.590 32.510 32.500 -0.966 0.000 1.091 107 K HN 0.519 nan 8.250 nan 0.000 0.467 108 L N 3.622 124.632 121.223 -0.356 0.000 2.439 108 L HA 0.101 4.441 4.340 -0.000 0.000 0.269 108 L C 1.236 177.997 176.870 -0.182 0.000 1.179 108 L CA -0.329 54.406 54.840 -0.175 0.000 0.828 108 L CB 0.606 42.600 42.059 -0.109 0.000 1.106 108 L HN 0.846 nan 8.230 nan 0.000 0.467 109 D N -0.469 119.857 120.400 -0.123 0.000 2.310 109 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 109 D C 0.582 176.828 176.300 -0.090 0.000 0.965 109 D CA 0.503 54.438 54.000 -0.109 0.000 0.879 109 D CB 0.268 41.014 40.800 -0.091 0.000 0.921 109 D HN 0.337 nan 8.370 nan 0.000 0.510 110 S N -1.006 114.642 115.700 -0.086 0.000 2.543 110 S HA 0.394 4.864 4.470 -0.000 0.000 0.273 110 S C -0.964 173.580 174.600 -0.094 0.000 1.152 110 S CA -0.726 57.430 58.200 -0.075 0.000 0.910 110 S CB 1.353 64.524 63.200 -0.050 0.000 1.105 110 S HN 0.073 nan 8.310 nan 0.000 0.465 111 S N 1.992 117.637 115.700 -0.092 0.000 2.566 111 S HA 0.305 4.775 4.470 -0.000 0.000 0.280 111 S C -0.264 174.252 174.600 -0.141 0.000 1.343 111 S CA -0.392 57.744 58.200 -0.107 0.000 1.036 111 S CB 0.580 63.737 63.200 -0.071 0.000 0.866 111 S HN 0.664 nan 8.310 nan 0.000 0.526 112 V N 2.737 122.530 119.914 -0.202 0.000 2.409 112 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 112 V C 0.124 176.115 176.094 -0.172 0.000 1.020 112 V CA -0.597 61.542 62.300 -0.268 0.000 0.848 112 V CB 1.660 33.126 31.823 -0.595 0.000 0.990 112 V HN 0.884 nan 8.190 nan 0.000 0.430 113 S N 3.680 119.311 115.700 -0.115 0.000 2.616 113 S HA 0.406 4.876 4.470 -0.000 0.000 0.277 113 S C 0.113 174.677 174.600 -0.059 0.000 1.234 113 S CA -0.650 57.507 58.200 -0.070 0.000 1.028 113 S CB 0.771 63.943 63.200 -0.047 0.000 0.988 113 S HN 0.797 nan 8.310 nan 0.000 0.522 114 N N 1.866 120.540 118.700 -0.042 0.000 2.441 114 N HA 0.350 5.090 4.740 -0.000 0.000 0.251 114 N C 0.075 175.568 175.510 -0.029 0.000 1.242 114 N CA 0.061 53.093 53.050 -0.031 0.000 0.898 114 N CB 0.546 39.018 38.487 -0.025 0.000 1.100 114 N HN 0.728 nan 8.380 nan 0.000 0.443 115 S N -1.334 114.348 115.700 -0.030 0.000 2.727 115 S HA 0.256 4.726 4.470 -0.000 0.000 0.278 115 S C 0.742 175.287 174.600 -0.092 0.000 1.186 115 S CA -0.821 57.352 58.200 -0.044 0.000 0.836 115 S CB 1.140 64.331 63.200 -0.016 0.000 1.186 115 S HN 0.580 nan 8.310 nan 0.000 0.499 116 E N 0.346 120.441 120.200 -0.174 0.000 2.147 116 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 116 E C 0.703 177.037 176.600 -0.444 0.000 1.005 116 E CA 2.016 58.199 56.400 -0.361 0.000 0.810 116 E CB -0.299 29.071 29.700 -0.550 0.000 0.736 116 E HN 0.772 nan 8.360 nan 0.000 0.460 117 H N -1.507 117.550 119.070 -0.020 0.000 2.581 117 H HA 0.385 4.941 4.556 -0.000 0.000 0.275 117 H C -0.656 174.676 175.328 0.007 0.000 1.126 117 H CA -0.328 55.699 56.048 -0.035 0.000 1.097 117 H CB 0.689 30.435 29.762 -0.026 0.000 1.626 117 H HN -0.019 nan 8.280 nan 0.000 0.565 118 I N 1.251 121.869 120.570 0.081 0.000 2.512 118 I HA 0.660 4.830 4.170 -0.000 0.000 0.287 118 I C -0.945 175.190 176.117 0.030 0.000 1.069 118 I CA -0.883 60.469 61.300 0.086 0.000 1.056 118 I CB 2.054 40.105 38.000 0.085 0.000 1.229 118 I HN 0.110 nan 8.210 nan 0.000 0.429 119 A N 6.626 129.469 122.820 0.038 0.000 2.582 119 A HA 0.827 5.147 4.320 -0.000 0.000 0.297 119 A C -3.106 174.496 177.584 0.030 0.000 1.059 119 A CA -1.179 50.868 52.037 0.017 0.000 0.705 119 A CB 1.682 20.686 19.000 0.007 0.000 1.279 119 A HN 0.354 nan 8.150 nan 0.000 0.404 120 P HA 0.526 nan 4.420 nan 0.000 0.276 120 P C -0.738 176.575 177.300 0.023 0.000 1.261 120 P CA -0.448 62.668 63.100 0.028 0.000 0.800 120 P CB 0.650 32.369 31.700 0.031 0.000 1.066 121 L N 0.641 121.867 121.223 0.007 0.000 2.334 121 L HA 0.378 4.718 4.340 -0.000 0.000 0.276 121 L C 0.021 176.931 176.870 0.066 0.000 1.014 121 L CA -0.675 54.172 54.840 0.011 0.000 0.815 121 L CB 1.640 43.648 42.059 -0.086 0.000 1.268 121 L HN 0.471 nan 8.230 nan 0.000 0.428 122 S N 3.790 119.553 115.700 0.106 0.000 2.565 122 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 122 S C -0.168 174.562 174.600 0.217 0.000 1.309 122 S CA -0.837 57.443 58.200 0.132 0.000 1.043 122 S CB 1.094 64.352 63.200 0.098 0.000 0.939 122 S HN 0.457 nan 8.310 nan 0.000 0.504 123 L N 3.325 124.668 121.223 0.199 0.000 2.467 123 L HA 0.308 4.648 4.340 -0.000 0.000 0.270 123 L C -1.570 175.399 176.870 0.166 0.000 1.205 123 L CA -1.659 53.310 54.840 0.214 0.000 0.828 123 L CB 0.075 42.217 42.059 0.137 0.000 1.101 123 L HN 0.531 nan 8.230 nan 0.000 0.479 124 P HA 0.160 nan 4.420 nan 0.000 0.274 124 P C -1.030 176.399 177.300 0.216 0.000 1.237 124 P CA -0.390 62.816 63.100 0.176 0.000 0.793 124 P CB 1.350 33.167 31.700 0.196 0.000 0.977 128 P HA 0.444 nan 4.420 nan 0.000 0.277 128 P C -2.379 174.761 177.300 -0.266 0.000 1.240 128 P CA -1.114 61.668 63.100 -0.531 0.000 0.798 128 P CB -0.338 31.008 31.700 -0.589 0.000 0.979 132 V N 1.891 121.783 119.914 -0.036 0.000 2.655 132 V HA 0.532 4.652 4.120 -0.000 0.000 0.300 132 V C 1.715 177.794 176.094 -0.026 0.000 1.044 132 V CA 1.585 63.870 62.300 -0.025 0.000 1.095 132 V CB 0.185 31.999 31.823 -0.015 0.000 0.952 132 V HN 2.192 nan 8.190 nan 0.000 0.485 133 G N 3.716 112.501 108.800 -0.026 0.000 2.195 133 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 133 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 133 G C 0.423 175.306 174.900 -0.028 0.000 0.984 133 G CA 0.142 45.227 45.100 -0.025 0.000 0.633 133 G HN 0.727 nan 8.290 nan 0.000 0.525 134 S N -0.225 115.455 115.700 -0.034 0.000 2.572 134 S HA 0.461 4.931 4.470 -0.000 0.000 0.279 134 S C 0.683 175.261 174.600 -0.037 0.000 1.341 134 S CA -0.073 58.106 58.200 -0.035 0.000 1.043 134 S CB 1.812 64.988 63.200 -0.040 0.000 0.887 134 S HN 0.691 nan 8.310 nan 0.000 0.516 135 V N 2.958 122.853 119.914 -0.031 0.000 2.465 135 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 135 V C 0.055 176.130 176.094 -0.033 0.000 1.045 135 V CA -0.469 61.812 62.300 -0.031 0.000 0.938 135 V CB 0.471 32.280 31.823 -0.023 0.000 0.986 135 V HN 1.006 nan 8.190 nan 0.000 0.467 136 c N 5.105 123.678 118.600 -0.044 0.000 2.802 136 c HA 0.636 5.206 4.570 -0.000 0.000 0.307 136 c C -0.036 174.033 174.090 -0.034 0.000 1.222 136 c CA -1.170 55.133 56.329 -0.044 0.000 1.580 136 c CB 2.047 44.506 42.510 -0.086 0.000 2.119 136 c HN 0.741 nan 8.230 nan 0.000 0.479 137 R N 1.963 122.458 120.500 -0.010 0.000 2.368 137 R HA 0.689 5.029 4.340 -0.000 0.000 0.302 137 R C -0.588 175.723 176.300 0.019 0.000 1.002 137 R CA -0.163 55.940 56.100 0.006 0.000 0.929 137 R CB 0.995 31.309 30.300 0.023 0.000 1.073 137 R HN 0.875 nan 8.270 nan 0.000 0.464 138 I N 0.607 121.195 120.570 0.030 0.000 2.603 138 I HA 0.639 4.809 4.170 -0.000 0.000 0.300 138 I C -0.148 176.002 176.117 0.056 0.000 1.017 138 I CA -1.107 60.239 61.300 0.076 0.000 1.098 138 I CB 2.122 40.198 38.000 0.127 0.000 1.279 138 I HN 0.497 nan 8.210 nan 0.000 0.437 139 M N 3.298 122.934 119.600 0.061 0.000 2.471 139 M HA 0.949 5.429 4.480 -0.000 0.000 0.284 139 M C -0.775 175.501 176.300 -0.039 0.000 1.203 139 M CA -0.367 54.916 55.300 -0.028 0.000 0.915 139 M CB 2.312 34.868 32.600 -0.073 0.000 1.734 139 M HN 1.001 nan 8.290 nan 0.000 0.485 140 G N 0.686 109.379 108.800 -0.178 0.000 2.313 140 G HA2 0.316 4.276 3.960 -0.000 0.000 0.296 140 G HA3 0.316 4.276 3.960 -0.000 0.000 0.296 140 G C -1.927 172.835 174.900 -0.230 0.000 1.356 140 G CA -0.803 44.221 45.100 -0.126 0.000 0.833 140 G HN 0.879 nan 8.290 nan 0.000 0.552 141 W N 1.217 122.532 121.300 0.024 0.000 3.194 141 W HA 0.390 5.050 4.660 0.000 0.000 0.408 141 W C 1.078 177.556 176.519 -0.068 0.000 1.072 141 W CA -0.070 57.187 57.345 -0.146 0.000 1.953 141 W CB 0.842 30.023 29.460 -0.465 0.000 1.091 141 W HN 0.786 nan 8.180 nan 0.000 0.699 142 G N 1.458 110.426 108.800 0.280 0.000 2.616 142 G HA2 0.146 4.106 3.960 -0.000 0.000 0.268 142 G HA3 0.146 4.106 3.960 -0.000 0.000 0.268 142 G C 0.016 175.098 174.900 0.304 0.000 1.213 142 G CA -0.574 44.768 45.100 0.403 0.000 0.926 142 G HN -0.061 nan 8.290 nan 0.000 0.523 143 K N -0.947 119.634 120.400 0.302 0.000 2.586 143 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 143 K C 1.405 177.980 176.600 -0.041 0.000 0.972 143 K CA 1.101 57.337 56.287 -0.085 0.000 1.040 143 K CB 0.402 32.855 32.500 -0.080 0.000 0.870 143 K HN 0.614 nan 8.250 nan 0.000 0.497 144 T N -0.907 113.573 114.554 -0.123 0.000 2.985 144 T HA 0.265 4.615 4.350 -0.000 0.000 0.254 144 T C 0.546 175.307 174.700 0.101 0.000 1.021 144 T CA -0.173 61.913 62.100 -0.023 0.000 0.957 144 T CB 0.130 68.889 68.868 -0.182 0.000 1.047 144 T HN 0.355 nan 8.240 nan 0.000 0.511 145 I N 1.996 122.542 120.570 -0.040 0.000 2.468 145 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 145 I C -2.133 173.862 176.117 -0.204 0.000 1.038 145 I CA -2.723 58.531 61.300 -0.077 0.000 1.083 145 I CB 2.857 40.822 38.000 -0.058 0.000 1.223 145 I HN -0.206 nan 8.210 nan 0.000 0.443 146 P HA -0.248 nan 4.420 nan 0.000 0.218 146 P C 1.518 178.708 177.300 -0.184 0.000 1.154 146 P CA 1.960 64.850 63.100 -0.350 0.000 0.872 146 P CB 0.115 31.484 31.700 -0.552 0.000 0.790 147 T N -4.750 109.711 114.554 -0.156 0.000 2.901 147 T HA 0.050 4.400 4.350 -0.000 0.000 0.252 147 T C 0.887 175.539 174.700 -0.080 0.000 1.035 147 T CA 0.384 62.425 62.100 -0.097 0.000 1.142 147 T CB -0.428 68.393 68.868 -0.078 0.000 0.869 147 T HN -0.158 nan 8.240 nan 0.000 0.442 148 K N 2.799 123.142 120.400 -0.095 0.000 2.379 148 K HA 0.192 4.512 4.320 -0.000 0.000 0.284 148 K C 0.070 176.581 176.600 -0.149 0.000 1.044 148 K CA -0.058 56.172 56.287 -0.094 0.000 0.974 148 K CB 0.769 33.217 32.500 -0.088 0.000 0.962 148 K HN 0.404 nan 8.250 nan 0.000 0.474 149 E N 3.311 123.455 120.200 -0.092 0.000 2.467 149 E HA 0.081 4.431 4.350 -0.000 0.000 0.321 149 E C -0.016 176.462 176.600 -0.204 0.000 1.388 149 E CA 0.074 56.421 56.400 -0.088 0.000 1.508 149 E CB -0.487 29.297 29.700 0.139 0.000 1.250 149 E HN 0.380 nan 8.360 nan 0.000 0.500 150 I N 1.261 121.564 120.570 -0.446 0.000 2.378 150 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 150 I C -0.523 175.245 176.117 -0.581 0.000 0.992 150 I CA -0.891 60.215 61.300 -0.323 0.000 1.154 150 I CB 0.833 38.721 38.000 -0.185 0.000 1.315 150 I HN 0.034 nan 8.210 nan 0.000 0.448 151 Y N 5.512 125.779 120.300 -0.055 0.000 2.429 151 Y HA 0.512 5.062 4.550 -0.000 0.000 0.342 151 Y C -2.076 173.760 175.900 -0.106 0.000 1.004 151 Y CA -2.466 55.577 58.100 -0.095 0.000 1.075 151 Y CB 0.870 39.243 38.460 -0.145 0.000 1.214 151 Y HN 0.405 nan 8.280 nan 0.000 0.455 152 P HA 0.057 nan 4.420 nan 0.000 0.270 152 P C -0.164 177.190 177.300 0.091 0.000 1.223 152 P CA 0.043 63.126 63.100 -0.029 0.000 0.785 152 P CB 1.048 32.638 31.700 -0.183 0.000 0.923 153 D N -0.487 119.965 120.400 0.086 0.000 2.324 153 D HA 0.015 4.655 4.640 -0.000 0.000 0.212 153 D C 0.047 176.436 176.300 0.149 0.000 0.984 153 D CA 0.350 54.400 54.000 0.083 0.000 0.885 153 D CB 0.395 41.216 40.800 0.034 0.000 0.996 153 D HN 0.180 nan 8.370 nan 0.000 0.505 154 V N -1.489 118.462 119.914 0.062 0.000 2.815 154 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 154 V C -2.691 173.245 176.094 -0.263 0.000 1.064 154 V CA -2.281 59.929 62.300 -0.149 0.000 0.952 154 V CB 1.647 33.236 31.823 -0.391 0.000 1.020 154 V HN -0.125 nan 8.190 nan 0.000 0.439 155 P HA 0.231 nan 4.420 nan 0.000 0.271 155 P C -0.785 176.299 177.300 -0.360 0.000 1.216 155 P CA 0.223 62.723 63.100 -1.000 0.000 0.776 155 P CB 0.323 31.089 31.700 -1.556 0.000 0.881 156 H N 0.807 119.634 119.070 -0.404 0.000 2.458 156 H HA 0.340 4.896 4.556 -0.000 0.000 0.330 156 H C -0.230 174.995 175.328 -0.171 0.000 1.111 156 H CA -0.627 55.294 56.048 -0.211 0.000 1.245 156 H CB 1.254 30.945 29.762 -0.118 0.000 1.456 156 H HN 0.425 nan 8.280 nan 0.000 0.488 157 c N 2.196 120.757 118.600 -0.064 0.000 2.562 157 c HA 0.857 5.427 4.570 -0.000 0.000 0.332 157 c C -0.190 173.886 174.090 -0.024 0.000 1.201 157 c CA -0.283 56.020 56.329 -0.043 0.000 1.803 157 c CB 1.133 43.613 42.510 -0.050 0.000 2.328 157 c HN 0.922 nan 8.230 nan 0.000 0.500 158 A N 2.391 125.206 122.820 -0.009 0.000 2.605 158 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 158 A C -1.626 175.951 177.584 -0.012 0.000 1.062 158 A CA -0.538 51.490 52.037 -0.015 0.000 0.682 158 A CB 0.929 19.921 19.000 -0.012 0.000 1.278 158 A HN 0.807 nan 8.150 nan 0.000 0.410 159 N N 1.367 120.054 118.700 -0.022 0.000 2.426 159 N HA 0.645 5.385 4.740 -0.000 0.000 0.275 159 N C -0.361 175.133 175.510 -0.027 0.000 1.019 159 N CA -0.042 52.994 53.050 -0.023 0.000 0.941 159 N CB 1.494 39.967 38.487 -0.023 0.000 1.123 159 N HN 0.779 nan 8.380 nan 0.000 0.486 160 I N -1.084 119.466 120.570 -0.033 0.000 3.170 160 I HA 0.587 4.757 4.170 -0.000 0.000 0.312 160 I C -0.587 175.501 176.117 -0.047 0.000 1.085 160 I CA -1.059 60.221 61.300 -0.034 0.000 0.999 160 I CB 1.968 39.953 38.000 -0.026 0.000 1.233 160 I HN 0.094 nan 8.210 nan 0.000 0.467 161 N N 2.123 120.797 118.700 -0.042 0.000 2.319 161 N HA 0.463 5.203 4.740 -0.000 0.000 0.305 161 N C -0.844 174.634 175.510 -0.053 0.000 1.103 161 N CA -0.556 52.468 53.050 -0.044 0.000 0.815 161 N CB 2.462 40.931 38.487 -0.030 0.000 1.288 161 N HN 0.452 nan 8.380 nan 0.000 0.493 162 I N 2.520 123.056 120.570 -0.055 0.000 2.452 162 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 162 I C 0.656 176.755 176.117 -0.029 0.000 1.079 162 I CA 0.071 61.340 61.300 -0.052 0.000 1.387 162 I CB -0.317 37.653 38.000 -0.050 0.000 1.404 162 I HN 0.265 nan 8.210 nan 0.000 0.522 163 L N 4.558 125.769 121.223 -0.020 0.000 2.335 163 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 163 L C 0.579 177.452 176.870 0.006 0.000 1.016 163 L CA -1.030 53.804 54.840 -0.011 0.000 0.805 163 L CB 1.013 43.062 42.059 -0.017 0.000 1.311 163 L HN 0.455 nan 8.230 nan 0.000 0.456 164 D N 0.090 120.495 120.400 0.009 0.000 2.401 164 D HA -0.095 4.545 4.640 -0.000 0.000 0.254 164 D C 1.121 177.451 176.300 0.051 0.000 1.192 164 D CA 0.359 54.377 54.000 0.031 0.000 0.885 164 D CB 0.637 41.448 40.800 0.018 0.000 1.147 164 D HN 0.521 nan 8.370 nan 0.000 0.478 165 H N 3.806 122.865 119.070 -0.018 0.000 2.466 165 H HA -0.227 4.329 4.556 -0.000 0.000 0.297 165 H C 1.400 176.715 175.328 -0.021 0.000 1.113 165 H CA 1.748 57.785 56.048 -0.017 0.000 1.273 165 H CB 0.427 30.184 29.762 -0.008 0.000 1.371 165 H HN 0.573 nan 8.280 nan 0.000 0.528 166 A N 0.179 123.043 122.820 0.073 0.000 2.015 166 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 166 A C 2.817 180.377 177.584 -0.040 0.000 1.163 166 A CA 1.199 53.250 52.037 0.024 0.000 0.646 166 A CB -0.661 18.360 19.000 0.037 0.000 0.806 166 A HN 0.289 nan 8.150 nan 0.000 0.448 167 V N -0.938 118.947 119.914 -0.049 0.000 2.332 167 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 167 V C 2.615 178.647 176.094 -0.104 0.000 1.055 167 V CA 2.138 64.403 62.300 -0.059 0.000 1.038 167 V CB -1.187 30.607 31.823 -0.048 0.000 0.651 167 V HN 0.717 nan 8.190 nan 0.000 0.450 168 c N -0.834 117.660 118.600 -0.177 0.000 2.453 168 c HA -0.098 4.472 4.570 -0.000 0.000 0.277 168 c C 2.931 176.891 174.090 -0.217 0.000 1.262 168 c CA 1.063 57.243 56.329 -0.249 0.000 1.718 168 c CB -1.034 41.242 42.510 -0.389 0.000 2.031 168 c HN 0.517 nan 8.230 nan 0.000 0.480 169 R N 0.778 121.155 120.500 -0.205 0.000 2.113 169 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 169 R C 2.274 178.518 176.300 -0.093 0.000 1.142 169 R CA 2.590 58.621 56.100 -0.116 0.000 0.953 169 R CB -0.590 29.691 30.300 -0.032 0.000 0.860 169 R HN 0.762 nan 8.270 nan 0.000 0.438 170 T N -2.186 112.326 114.554 -0.070 0.000 2.851 170 T HA 0.053 4.403 4.350 -0.000 0.000 0.262 170 T C 1.785 176.453 174.700 -0.054 0.000 1.043 170 T CA 0.784 62.857 62.100 -0.046 0.000 1.140 170 T CB -0.331 68.525 68.868 -0.020 0.000 0.872 170 T HN 0.266 nan 8.240 nan 0.000 0.446 171 A N 1.415 124.197 122.820 -0.064 0.000 2.219 171 A HA 0.280 4.600 4.320 -0.000 0.000 0.201 171 A C 1.692 179.227 177.584 -0.082 0.000 1.345 171 A CA 1.177 53.190 52.037 -0.040 0.000 0.930 171 A CB -1.274 17.696 19.000 -0.050 0.000 0.743 171 A HN 1.357 nan 8.150 nan 0.000 0.519 172 S N -4.137 111.366 115.700 -0.330 0.000 4.575 172 S HA -0.125 4.345 4.470 -0.000 0.000 0.051 172 S C 0.722 175.280 174.600 -0.071 0.000 0.854 172 S CA 0.212 58.329 58.200 -0.138 0.000 1.004 172 S CB -2.013 61.183 63.200 -0.007 0.000 0.457 172 S HN 1.211 nan 8.310 nan 0.000 0.794 173 W N 3.771 125.090 121.300 0.032 0.000 3.345 173 W HA 0.581 5.241 4.660 -0.000 0.000 0.282 173 W C 0.390 176.904 176.519 -0.008 0.000 1.302 173 W CA 0.338 57.690 57.345 0.013 0.000 1.724 173 W CB -0.596 28.872 29.460 0.014 0.000 1.104 173 W HN 0.601 nan 8.180 nan 0.000 0.694 174 R N -0.128 120.293 120.500 -0.132 0.000 2.741 174 R HA 0.350 4.690 4.340 -0.000 0.000 0.274 174 R C -1.569 174.628 176.300 -0.172 0.000 1.029 174 R CA -0.825 55.197 56.100 -0.131 0.000 0.880 174 R CB 0.638 30.776 30.300 -0.269 0.000 1.264 174 R HN -0.032 nan 8.270 nan 0.000 0.465 175 Q N 0.914 120.649 119.800 -0.107 0.000 2.325 175 Q HA 0.437 4.777 4.340 -0.000 0.000 0.262 175 Q C -0.786 175.222 176.000 0.013 0.000 0.968 175 Q CA -1.196 54.580 55.803 -0.045 0.000 0.877 175 Q CB 2.557 31.288 28.738 -0.012 0.000 1.253 175 Q HN 0.392 nan 8.270 nan 0.000 0.448 176 V N 2.307 122.258 119.914 0.061 0.000 2.408 176 V HA 0.301 4.421 4.120 -0.000 0.000 0.267 176 V C 0.461 176.677 176.094 0.203 0.000 1.047 176 V CA -0.542 61.854 62.300 0.160 0.000 0.937 176 V CB 0.579 32.424 31.823 0.037 0.000 0.999 176 V HN 0.846 nan 8.190 nan 0.000 0.472 177 A N 3.880 126.834 122.820 0.224 0.000 2.406 177 A HA 0.227 4.547 4.320 -0.000 0.000 0.243 177 A C 1.065 178.792 177.584 0.238 0.000 1.082 177 A CA -0.140 52.012 52.037 0.192 0.000 0.786 177 A CB -0.157 18.943 19.000 0.166 0.000 1.029 177 A HN 0.864 nan 8.150 nan 0.000 0.495 178 N N -0.466 118.281 118.700 0.078 0.000 2.494 178 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 178 N C 0.957 176.432 175.510 -0.058 0.000 1.076 178 N CA 1.382 54.365 53.050 -0.113 0.000 0.908 178 N CB 0.013 38.419 38.487 -0.135 0.000 0.967 178 N HN 0.737 nan 8.380 nan 0.000 0.449 179 T N -1.832 112.759 114.554 0.063 0.000 3.406 179 T HA 0.144 4.494 4.350 -0.000 0.000 0.244 179 T C 0.287 175.120 174.700 0.221 0.000 0.949 179 T CA -0.431 61.733 62.100 0.107 0.000 0.926 179 T CB -0.822 68.102 68.868 0.093 0.000 1.089 179 T HN 0.080 nan 8.240 nan 0.000 0.604 180 T N -0.888 113.803 114.554 0.228 0.000 2.883 180 T HA 0.682 5.032 4.350 -0.000 0.000 0.301 180 T C -0.778 174.090 174.700 0.281 0.000 1.158 180 T CA -1.113 61.144 62.100 0.262 0.000 1.007 180 T CB 1.549 70.572 68.868 0.258 0.000 1.186 180 T HN 0.199 nan 8.240 nan 0.000 0.499 181 L N 1.152 122.508 121.223 0.223 0.000 2.309 181 L HA 0.583 4.923 4.340 -0.000 0.000 0.282 181 L C 0.047 177.008 176.870 0.151 0.000 1.036 181 L CA -1.054 53.892 54.840 0.178 0.000 0.806 181 L CB 1.629 43.741 42.059 0.088 0.000 1.220 181 L HN 0.900 nan 8.230 nan 0.000 0.429 182 c N 3.975 122.623 118.600 0.080 0.000 2.255 182 c HA 0.850 5.420 4.570 -0.000 0.000 0.326 182 c C 0.247 174.345 174.090 0.014 0.000 1.258 182 c CA -0.381 55.941 56.329 -0.011 0.000 1.676 182 c CB -0.427 42.022 42.510 -0.103 0.000 2.314 182 c HN 0.857 nan 8.230 nan 0.000 0.509 183 A N 4.634 127.491 122.820 0.062 0.000 2.515 183 A HA 1.016 5.336 4.320 -0.000 0.000 0.298 183 A C -0.078 177.544 177.584 0.065 0.000 1.059 183 A CA 0.313 52.350 52.037 -0.001 0.000 0.698 183 A CB 1.417 20.301 19.000 -0.193 0.000 1.289 183 A HN 2.027 nan 8.150 nan 0.000 0.404 184 G N -0.339 108.472 108.800 0.019 0.000 2.404 184 G HA2 0.437 4.397 3.960 -0.000 0.000 0.253 184 G HA3 0.437 4.397 3.960 -0.000 0.000 0.253 184 G C -0.757 174.149 174.900 0.011 0.000 1.253 184 G CA 0.182 45.306 45.100 0.040 0.000 0.917 184 G HN 0.728 nan 8.290 nan 0.000 0.480 185 I N 0.109 120.688 120.570 0.015 0.000 4.199 185 I HA 0.478 4.648 4.170 -0.000 0.000 0.258 185 I C 1.864 177.987 176.117 0.010 0.000 0.703 185 I CA 0.955 62.257 61.300 0.003 0.000 2.772 185 I CB -0.301 37.696 38.000 -0.005 0.000 1.497 185 I HN 0.807 nan 8.210 nan 0.000 0.518 186 G N -1.106 107.722 108.800 0.046 0.000 2.531 186 G HA2 0.444 4.404 3.960 -0.000 0.000 0.281 186 G HA3 0.444 4.404 3.960 -0.000 0.000 0.281 186 G C 0.649 175.584 174.900 0.059 0.000 1.382 186 G CA 0.156 45.306 45.100 0.083 0.000 1.045 186 G HN 0.992 nan 8.290 nan 0.000 0.533 187 G N -1.842 107.030 108.800 0.120 0.000 2.157 187 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.248 187 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.248 187 G C 0.323 174.941 174.900 -0.470 0.000 0.979 187 G CA 0.744 45.768 45.100 -0.126 0.000 0.650 187 G HN 0.803 nan 8.290 nan 0.000 0.529 188 R N -0.326 120.060 120.500 -0.190 0.000 2.560 188 R HA 0.551 4.891 4.340 -0.000 0.000 0.267 188 R C -1.973 174.373 176.300 0.077 0.000 1.150 188 R CA -0.198 55.812 56.100 -0.150 0.000 0.997 188 R CB 1.599 31.833 30.300 -0.109 0.000 1.250 188 R HN 0.250 nan 8.270 nan 0.000 0.433 189 D N 0.612 121.113 120.400 0.168 0.000 2.807 189 D HA 0.159 4.799 4.640 -0.000 0.000 0.279 189 D C -1.216 175.223 176.300 0.232 0.000 1.247 189 D CA -0.192 53.936 54.000 0.213 0.000 0.749 189 D CB 1.467 42.412 40.800 0.242 0.000 1.264 189 D HN 0.393 nan 8.370 nan 0.000 0.421 190 T N -1.048 113.629 114.554 0.204 0.000 2.874 190 T HA 0.729 5.079 4.350 -0.000 0.000 0.281 190 T C 0.383 175.188 174.700 0.176 0.000 0.994 190 T CA -0.424 61.792 62.100 0.193 0.000 1.015 190 T CB 0.887 69.860 68.868 0.175 0.000 1.028 190 T HN 0.508 nan 8.240 nan 0.000 0.523 191 c N -0.248 118.471 118.600 0.197 0.000 3.256 191 c HA 0.591 5.161 4.570 -0.000 0.000 0.361 191 c C 0.171 174.425 174.090 0.274 0.000 1.665 191 c CA -0.839 55.613 56.329 0.204 0.000 1.445 191 c CB 0.824 43.443 42.510 0.182 0.000 2.144 191 c HN 1.096 nan 8.230 nan 0.000 0.448 192 H N -0.413 118.760 119.070 0.172 0.000 3.038 192 H HA 0.188 4.744 4.556 -0.000 0.000 0.338 192 H C 0.159 175.680 175.328 0.322 0.000 1.041 192 H CA 0.850 56.985 56.048 0.144 0.000 1.394 192 H CB -0.124 29.693 29.762 0.091 0.000 1.357 192 H HN 0.517 nan 8.280 nan 0.000 0.600 193 F N 1.500 121.391 119.950 -0.098 0.000 2.656 193 F HA -0.273 4.254 4.527 -0.000 0.000 0.381 193 F C 1.314 177.277 175.800 0.272 0.000 0.603 193 F CA 1.168 59.200 58.000 0.053 0.000 1.335 193 F CB -1.312 37.716 39.000 0.047 0.000 1.836 193 F HN 0.589 nan 8.300 nan 0.000 0.290 194 D N -0.324 120.295 120.400 0.364 0.000 2.367 194 D HA 0.141 4.781 4.640 -0.000 0.000 0.207 194 D C 1.046 177.503 176.300 0.263 0.000 1.034 194 D CA 0.734 54.927 54.000 0.321 0.000 0.861 194 D CB 0.207 41.160 40.800 0.255 0.000 0.943 194 D HN 0.196 nan 8.370 nan 0.000 0.515 195 S N -0.922 114.915 115.700 0.229 0.000 2.563 195 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 195 S C 1.635 176.296 174.600 0.103 0.000 1.364 195 S CA 0.848 59.146 58.200 0.163 0.000 1.010 195 S CB 0.730 64.012 63.200 0.136 0.000 0.877 195 S HN 0.447 nan 8.310 nan 0.000 0.549 196 G N 0.671 109.512 108.800 0.068 0.000 2.302 196 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 196 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 196 G C 0.504 175.499 174.900 0.159 0.000 0.995 196 G CA 0.390 45.535 45.100 0.074 0.000 0.622 196 G HN 1.152 nan 8.290 nan 0.000 0.538 197 G N 0.946 109.864 108.800 0.197 0.000 2.634 197 G HA2 0.555 4.515 3.960 -0.000 0.000 0.255 197 G HA3 0.555 4.515 3.960 -0.000 0.000 0.255 197 G C -1.819 173.241 174.900 0.265 0.000 1.205 197 G CA -0.074 45.156 45.100 0.217 0.000 0.884 197 G HN 0.423 nan 8.290 nan 0.000 0.549 198 P HA 0.315 nan 4.420 nan 0.000 0.284 198 P C -1.069 176.413 177.300 0.303 0.000 1.258 198 P CA -0.646 62.663 63.100 0.348 0.000 0.824 198 P CB 2.010 33.789 31.700 0.132 0.000 1.038 199 L N 3.610 125.029 121.223 0.327 0.000 2.294 199 L HA 0.480 4.820 4.340 -0.000 0.000 0.283 199 L C -0.810 176.153 176.870 0.155 0.000 1.015 199 L CA -0.459 54.450 54.840 0.116 0.000 0.831 199 L CB 0.114 42.121 42.059 -0.086 0.000 1.217 199 L HN 0.200 nan 8.230 nan 0.000 0.420 200 I N 4.848 125.485 120.570 0.112 0.000 2.362 200 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 200 I C -0.804 175.345 176.117 0.053 0.000 0.994 200 I CA -0.447 60.925 61.300 0.120 0.000 1.158 200 I CB 1.297 39.368 38.000 0.120 0.000 1.315 200 I HN 0.533 nan 8.210 nan 0.000 0.451 201 c N 6.245 124.872 118.600 0.046 0.000 2.293 201 c HA 0.505 5.075 4.570 -0.000 0.000 0.323 201 c C 0.273 174.377 174.090 0.023 0.000 1.240 201 c CA -0.880 55.457 56.329 0.013 0.000 1.497 201 c CB -0.749 41.754 42.510 -0.013 0.000 2.171 201 c HN 0.959 nan 8.230 nan 0.000 0.465 208 I N 2.030 122.657 120.570 0.094 0.000 2.385 208 I HA 0.408 4.578 4.170 -0.000 0.000 0.294 208 I C -0.353 175.889 176.117 0.208 0.000 0.988 208 I CA -1.610 59.770 61.300 0.133 0.000 1.265 208 I CB 0.855 38.909 38.000 0.090 0.000 1.388 208 I HN 0.029 nan 8.210 nan 0.000 0.480 209 F N 6.709 126.700 119.950 0.067 0.000 2.487 209 F HA 0.164 4.691 4.527 -0.000 0.000 0.364 209 F C 1.034 176.889 175.800 0.092 0.000 1.126 209 F CA 0.091 58.140 58.000 0.081 0.000 1.135 209 F CB 0.383 39.440 39.000 0.095 0.000 1.127 209 F HN 0.464 nan 8.300 nan 0.000 0.559 210 Q N 4.044 123.850 119.800 0.011 0.000 2.402 210 Q HA 0.318 4.658 4.340 -0.000 0.000 0.231 210 Q C 0.803 176.699 176.000 -0.172 0.000 0.888 210 Q CA 0.599 56.338 55.803 -0.108 0.000 0.938 210 Q CB 1.156 29.877 28.738 -0.028 0.000 1.086 210 Q HN 0.750 nan 8.270 nan 0.000 0.543 211 G N 0.157 108.885 108.800 -0.119 0.000 2.684 211 G HA2 0.661 4.621 3.960 -0.000 0.000 0.290 211 G HA3 0.661 4.621 3.960 -0.000 0.000 0.290 211 G C -1.437 173.583 174.900 0.200 0.000 1.425 211 G CA -0.631 44.474 45.100 0.008 0.000 0.822 211 G HN 0.003 nan 8.290 nan 0.000 0.482 212 I N 0.750 121.477 120.570 0.262 0.000 2.436 212 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 212 I C 0.049 176.351 176.117 0.308 0.000 1.010 212 I CA -1.052 60.437 61.300 0.316 0.000 1.098 212 I CB 2.205 40.333 38.000 0.214 0.000 1.266 212 I HN 0.122 nan 8.210 nan 0.000 0.434 213 V N 5.203 125.295 119.914 0.296 0.000 2.540 213 V HA -0.013 4.107 4.120 -0.000 0.000 0.297 213 V C 0.838 176.975 176.094 0.072 0.000 1.024 213 V CA 0.734 63.087 62.300 0.088 0.000 1.105 213 V CB 0.883 32.795 31.823 0.148 0.000 0.938 213 V HN 0.991 nan 8.190 nan 0.000 0.482 214 S N 4.992 120.674 115.700 -0.030 0.000 3.334 214 S HA 0.325 4.795 4.470 -0.000 0.000 0.224 214 S C -0.007 174.765 174.600 0.287 0.000 0.959 214 S CA 0.010 58.339 58.200 0.215 0.000 0.815 214 S CB 0.551 63.905 63.200 0.258 0.000 0.861 214 S HN 0.879 nan 8.310 nan 0.000 0.596 215 W N 0.138 121.377 121.300 -0.102 0.000 2.961 215 W HA 0.655 5.315 4.660 -0.000 0.000 0.368 215 W C -0.263 176.179 176.519 -0.127 0.000 1.213 215 W CA -0.399 56.887 57.345 -0.098 0.000 1.173 215 W CB 0.309 29.716 29.460 -0.089 0.000 1.487 215 W HN 0.575 nan 8.180 nan 0.000 0.585 216 G N -0.280 108.608 108.800 0.147 0.000 2.450 216 G HA2 0.489 4.449 3.960 -0.000 0.000 0.273 216 G HA3 0.489 4.449 3.960 -0.000 0.000 0.273 216 G C -1.012 173.955 174.900 0.112 0.000 1.221 216 G CA -0.041 45.004 45.100 -0.093 0.000 0.900 216 G HN 0.901 nan 8.290 nan 0.000 0.483 217 G N -1.255 107.551 108.800 0.011 0.000 2.502 217 G HA2 0.580 4.540 3.960 -0.000 0.000 0.305 217 G HA3 0.580 4.540 3.960 -0.000 0.000 0.305 217 G C -0.927 173.919 174.900 -0.091 0.000 1.190 217 G CA -0.542 44.538 45.100 -0.033 0.000 0.933 217 G HN 0.607 nan 8.290 nan 0.000 0.503 218 H N 0.789 119.915 119.070 0.093 0.000 2.581 218 H HA 0.374 4.930 4.556 -0.000 0.000 0.308 218 H C -2.231 173.093 175.328 -0.007 0.000 1.040 218 H CA -1.295 54.763 56.048 0.017 0.000 1.231 218 H CB 1.306 31.053 29.762 -0.024 0.000 1.396 218 H HN 0.234 nan 8.280 nan 0.000 0.467 219 P HA 0.141 nan 4.420 nan 0.000 0.288 219 P C -0.253 177.040 177.300 -0.011 0.000 1.297 219 P CA -0.844 62.272 63.100 0.027 0.000 0.864 219 P CB 0.946 32.611 31.700 -0.058 0.000 1.237 220 c N 0.011 118.597 118.600 -0.022 0.000 2.872 220 c HA 0.300 4.870 4.570 -0.000 0.000 0.395 220 c C -0.078 174.011 174.090 -0.002 0.000 1.250 220 c CA -0.036 56.304 56.329 0.018 0.000 1.264 220 c CB -2.529 40.023 42.510 0.069 0.000 2.034 220 c HN 0.470 nan 8.230 nan 0.000 0.603 221 Q N 1.743 121.612 119.800 0.116 0.000 3.111 221 Q HA 0.174 4.514 4.340 -0.000 0.000 0.187 221 Q C -2.804 173.249 176.000 0.088 0.000 1.020 221 Q CA -0.762 55.093 55.803 0.087 0.000 1.085 221 Q CB 0.801 29.577 28.738 0.063 0.000 2.125 221 Q HN 0.467 nan 8.270 nan 0.000 0.556 222 P HA 0.040 nan 4.420 nan 0.000 0.268 222 P C 0.732 178.061 177.300 0.048 0.000 1.205 222 P CA 1.384 64.520 63.100 0.060 0.000 0.771 222 P CB 0.611 32.342 31.700 0.051 0.000 0.858 223 G N 2.020 110.842 108.800 0.036 0.000 2.184 223 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 223 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 223 G C -0.045 174.866 174.900 0.020 0.000 0.975 223 G CA 0.038 45.154 45.100 0.026 0.000 0.642 223 G HN 0.637 nan 8.290 nan 0.000 0.536 224 E N 1.078 121.293 120.200 0.026 0.000 2.489 224 E HA 0.362 4.712 4.350 -0.000 0.000 0.232 224 E C -2.497 174.093 176.600 -0.016 0.000 0.990 224 E CA -1.799 54.606 56.400 0.009 0.000 0.768 224 E CB 1.743 31.471 29.700 0.047 0.000 1.270 224 E HN 0.282 nan 8.360 nan 0.000 0.423 225 P HA 0.113 nan 4.420 nan 0.000 0.275 225 P C 0.118 177.343 177.300 -0.124 0.000 1.266 225 P CA -0.435 62.634 63.100 -0.051 0.000 0.793 225 P CB 0.645 32.311 31.700 -0.056 0.000 1.074 226 G N -0.727 108.048 108.800 -0.042 0.000 2.377 226 G HA2 0.481 4.441 3.960 -0.000 0.000 0.299 226 G HA3 0.481 4.441 3.960 -0.000 0.000 0.299 226 G C -1.017 173.721 174.900 -0.269 0.000 1.150 226 G CA -0.410 44.584 45.100 -0.178 0.000 0.847 226 G HN 0.314 nan 8.290 nan 0.000 0.501 227 V N 2.675 122.167 119.914 -0.703 0.000 2.347 227 V HA 0.338 4.458 4.120 -0.000 0.000 0.280 227 V C -0.945 174.829 176.094 -0.533 0.000 1.021 227 V CA -0.655 61.251 62.300 -0.657 0.000 0.847 227 V CB 0.148 31.152 31.823 -1.366 0.000 0.990 227 V HN 0.587 nan 8.190 nan 0.000 0.444 228 Y N 1.361 121.595 120.300 -0.110 0.000 2.446 228 Y HA 0.467 5.017 4.550 -0.000 0.000 0.338 228 Y C 0.998 176.936 175.900 0.062 0.000 1.055 228 Y CA -1.000 57.105 58.100 0.008 0.000 1.101 228 Y CB 1.497 39.971 38.460 0.023 0.000 1.221 228 Y HN 0.483 nan 8.280 nan 0.000 0.460 229 T N 3.183 117.866 114.554 0.214 0.000 2.769 229 T HA 0.055 4.405 4.350 -0.000 0.000 0.293 229 T C 0.105 174.908 174.700 0.172 0.000 0.931 229 T CA -0.496 61.708 62.100 0.173 0.000 1.139 229 T CB -0.098 68.808 68.868 0.063 0.000 0.881 229 T HN 0.371 nan 8.240 nan 0.000 0.532 230 K N 4.196 124.733 120.400 0.229 0.000 2.294 230 K HA 0.125 4.445 4.320 -0.000 0.000 0.288 230 K C 1.180 177.926 176.600 0.242 0.000 1.072 230 K CA -0.339 56.068 56.287 0.200 0.000 0.960 230 K CB 0.034 32.652 32.500 0.196 0.000 1.043 230 K HN 0.378 nan 8.250 nan 0.000 0.455 231 V N 5.596 125.557 119.914 0.078 0.000 2.282 231 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 231 V C 1.778 177.959 176.094 0.144 0.000 1.057 231 V CA 1.825 64.137 62.300 0.020 0.000 1.032 231 V CB -0.742 30.867 31.823 -0.356 0.000 0.645 231 V HN 0.816 nan 8.190 nan 0.000 0.447 232 F N 1.826 121.778 119.950 0.003 0.000 2.115 232 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 232 F C 2.047 177.859 175.800 0.020 0.000 1.092 232 F CA 2.213 60.218 58.000 0.008 0.000 1.245 232 F CB -0.386 38.606 39.000 -0.013 0.000 0.995 232 F HN 0.251 nan 8.300 nan 0.000 0.481 233 D N -1.407 119.029 120.400 0.059 0.000 2.310 233 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 233 D C 1.234 177.330 176.300 -0.339 0.000 0.965 233 D CA 1.234 55.132 54.000 -0.170 0.000 0.879 233 D CB -0.372 40.324 40.800 -0.174 0.000 0.921 233 D HN 0.439 nan 8.370 nan 0.000 0.510 234 Y N -0.158 120.112 120.300 -0.049 0.000 2.507 234 Y HA 0.278 4.828 4.550 -0.000 0.000 0.254 234 Y C 1.915 177.837 175.900 0.038 0.000 1.171 234 Y CA -0.339 57.785 58.100 0.041 0.000 1.238 234 Y CB 0.099 38.629 38.460 0.117 0.000 1.148 234 Y HN -0.123 nan 8.280 nan 0.000 0.525 235 L N -0.076 121.137 121.223 -0.018 0.000 2.021 235 L HA -0.325 4.015 4.340 -0.000 0.000 0.215 235 L C 1.757 178.596 176.870 -0.051 0.000 1.074 235 L CA 1.703 56.496 54.840 -0.079 0.000 0.760 235 L CB -0.233 41.669 42.059 -0.262 0.000 0.889 235 L HN 0.278 nan 8.230 nan 0.000 0.433 236 D N -1.228 119.134 120.400 -0.063 0.000 2.097 236 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 236 D C 1.640 177.960 176.300 0.033 0.000 0.989 236 D CA 1.217 55.195 54.000 -0.036 0.000 0.827 236 D CB -0.299 40.475 40.800 -0.042 0.000 0.966 236 D HN 0.432 nan 8.370 nan 0.000 0.456 237 W N 1.776 123.036 121.300 -0.067 0.000 2.335 237 W HA -0.136 4.524 4.660 -0.000 0.000 0.311 237 W C 2.148 178.616 176.519 -0.085 0.000 1.213 237 W CA 1.226 58.549 57.345 -0.037 0.000 1.274 237 W CB -0.540 28.957 29.460 0.063 0.000 1.148 237 W HN -0.118 nan 8.180 nan 0.000 0.498 238 I N 0.850 121.403 120.570 -0.028 0.000 2.091 238 I HA -0.404 3.766 4.170 -0.000 0.000 0.239 238 I C 2.461 178.310 176.117 -0.445 0.000 1.061 238 I CA 2.039 63.154 61.300 -0.309 0.000 1.317 238 I CB -0.736 37.228 38.000 -0.060 0.000 1.031 238 I HN -0.047 nan 8.210 nan 0.000 0.401 239 K N 0.345 120.577 120.400 -0.280 0.000 2.097 239 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 239 K C 2.284 178.692 176.600 -0.321 0.000 1.049 239 K CA 1.698 57.817 56.287 -0.280 0.000 0.933 239 K CB -0.180 32.217 32.500 -0.172 0.000 0.717 239 K HN 0.209 nan 8.250 nan 0.000 0.442 240 S N 0.978 116.499 115.700 -0.299 0.000 2.368 240 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 240 S C 1.904 176.251 174.600 -0.420 0.000 1.029 240 S CA 0.827 58.859 58.200 -0.280 0.000 0.988 240 S CB -0.103 62.984 63.200 -0.188 0.000 0.838 240 S HN 0.160 nan 8.310 nan 0.000 0.462 241 I N 1.776 121.943 120.570 -0.672 0.000 2.202 241 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 241 I C 2.173 177.772 176.117 -0.863 0.000 1.091 241 I CA 1.298 62.069 61.300 -0.882 0.000 1.368 241 I CB -1.179 36.033 38.000 -1.313 0.000 1.058 241 I HN 0.281 nan 8.210 nan 0.000 0.410 242 I N 1.045 121.019 120.570 -0.994 0.000 2.226 242 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 242 I C 2.655 178.486 176.117 -0.477 0.000 1.100 242 I CA 1.360 61.994 61.300 -1.110 0.000 1.374 242 I CB -0.462 36.847 38.000 -1.152 0.000 1.057 242 I HN 0.125 nan 8.210 nan 0.000 0.413 243 A N 0.118 122.723 122.820 -0.359 0.000 2.067 243 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 243 A C 1.816 179.324 177.584 -0.126 0.000 1.158 243 A CA 1.525 53.448 52.037 -0.191 0.000 0.661 243 A CB -0.420 18.480 19.000 -0.166 0.000 0.801 243 A HN 0.590 nan 8.150 nan 0.000 0.452 244 G N -1.260 107.442 108.800 -0.162 0.000 2.407 244 G HA2 0.129 4.089 3.960 -0.000 0.000 0.210 244 G HA3 0.129 4.089 3.960 -0.000 0.000 0.210 244 G C -1.576 173.269 174.900 -0.092 0.000 1.015 244 G CA 0.062 45.111 45.100 -0.086 0.000 0.807 244 G HN 0.723 nan 8.290 nan 0.000 0.539 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 245 P CB 0.000 31.676 31.700 -0.040 0.000 0.726