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 1im3_1_I DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.741 174.900 -0.264 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 2 S N 0.054 115.595 115.700 -0.266 0.000 2.610 2 S HA 0.752 5.222 4.470 -0.001 0.000 0.273 2 S C -0.487 173.854 174.600 -0.432 0.000 1.274 2 S CA -0.381 57.690 58.200 -0.215 0.000 1.023 2 S CB 1.240 64.381 63.200 -0.097 0.000 0.962 2 S HN 0.692 nan 8.310 nan 0.000 0.523 3 H N -0.011 119.063 119.070 0.007 0.000 2.894 3 H HA 0.744 5.300 4.556 -0.001 0.000 0.368 3 H C -0.533 174.783 175.328 -0.020 0.000 1.181 3 H CA -0.598 55.440 56.048 -0.018 0.000 1.146 3 H CB 2.030 31.744 29.762 -0.080 0.000 1.839 3 H HN 0.901 nan 8.280 nan 0.000 0.557 4 S N 0.776 116.570 115.700 0.157 0.000 2.556 4 S HA 0.584 5.054 4.470 -0.001 0.000 0.271 4 S C -0.773 173.906 174.600 0.132 0.000 1.135 4 S CA -0.971 57.300 58.200 0.117 0.000 0.858 4 S CB 2.648 65.906 63.200 0.096 0.000 1.114 4 S HN 0.596 nan 8.310 nan 0.000 0.468 5 M N 2.365 122.048 119.600 0.138 0.000 2.321 5 M HA 0.646 5.126 4.480 -0.001 0.000 0.315 5 M C -1.498 174.867 176.300 0.108 0.000 1.052 5 M CA -0.357 55.039 55.300 0.160 0.000 0.936 5 M CB 1.466 34.190 32.600 0.207 0.000 1.639 5 M HN 0.792 nan 8.290 nan 0.000 0.433 6 R N 3.433 123.930 120.500 -0.005 0.000 2.651 6 R HA 0.447 4.787 4.340 -0.001 0.000 0.278 6 R C -2.118 173.840 176.300 -0.570 0.000 1.010 6 R CA -0.637 55.295 56.100 -0.279 0.000 0.896 6 R CB 2.029 32.038 30.300 -0.485 0.000 1.211 6 R HN 0.699 nan 8.270 nan 0.000 0.456 7 Y N 1.246 121.195 120.300 -0.585 0.000 2.364 7 Y HA 0.486 5.036 4.550 -0.001 0.000 0.340 7 Y C -0.396 174.855 175.900 -1.081 0.000 0.975 7 Y CA -0.591 57.066 58.100 -0.738 0.000 1.089 7 Y CB 1.503 39.504 38.460 -0.765 0.000 1.192 7 Y HN 0.373 nan 8.280 nan 0.000 0.454 8 F N 3.931 123.567 119.950 -0.522 0.000 2.467 8 F HA 0.581 5.108 4.527 -0.001 0.000 0.336 8 F C -1.090 174.326 175.800 -0.639 0.000 1.123 8 F CA -1.066 56.693 58.000 -0.401 0.000 0.964 8 F CB 1.003 39.889 39.000 -0.190 0.000 1.136 8 F HN 0.204 nan 8.300 nan 0.000 0.447 9 F N 0.818 120.839 119.950 0.117 0.000 2.507 9 F HA 0.618 5.145 4.527 -0.001 0.000 0.325 9 F C -0.099 175.693 175.800 -0.013 0.000 1.116 9 F CA -0.860 57.161 58.000 0.035 0.000 0.930 9 F CB 2.251 41.420 39.000 0.280 0.000 1.146 9 F HN 0.222 nan 8.300 nan 0.000 0.447 10 T N 1.460 116.033 114.554 0.032 0.000 2.841 10 T HA 0.465 4.814 4.350 -0.001 0.000 0.285 10 T C -0.866 173.858 174.700 0.041 0.000 0.991 10 T CA -0.774 61.332 62.100 0.010 0.000 0.966 10 T CB 1.633 70.490 68.868 -0.018 0.000 0.962 10 T HN 0.506 nan 8.240 nan 0.000 0.438 11 S N 2.387 118.126 115.700 0.065 0.000 2.561 11 S HA 0.685 5.155 4.470 -0.001 0.000 0.303 11 S C -0.836 173.833 174.600 0.115 0.000 1.110 11 S CA -0.546 57.762 58.200 0.180 0.000 1.034 11 S CB 0.651 63.990 63.200 0.232 0.000 1.010 11 S HN 0.493 nan 8.310 nan 0.000 0.482 12 V N 4.895 124.881 119.914 0.120 0.000 2.407 12 V HA 0.480 4.599 4.120 -0.001 0.000 0.291 12 V C 0.327 176.476 176.094 0.092 0.000 1.018 12 V CA -0.898 61.452 62.300 0.083 0.000 0.842 12 V CB 1.462 33.311 31.823 0.044 0.000 0.996 12 V HN 0.973 nan 8.190 nan 0.000 0.426 13 S N 5.151 120.910 115.700 0.098 0.000 2.585 13 S HA 0.505 4.975 4.470 -0.001 0.000 0.273 13 S C 0.067 174.699 174.600 0.054 0.000 1.339 13 S CA -0.562 57.694 58.200 0.093 0.000 1.028 13 S CB 0.647 63.924 63.200 0.128 0.000 0.906 13 S HN 0.735 nan 8.310 nan 0.000 0.528 14 R N 1.273 121.803 120.500 0.050 0.000 2.644 14 R HA 0.291 4.631 4.340 -0.001 0.000 0.271 14 R C -3.054 173.265 176.300 0.032 0.000 1.687 14 R CA -1.588 54.530 56.100 0.030 0.000 1.655 14 R CB 0.799 31.118 30.300 0.031 0.000 1.285 14 R HN 0.459 nan 8.270 nan 0.000 0.643 15 P HA -0.113 nan 4.420 nan 0.000 0.257 15 P C 0.938 178.253 177.300 0.025 0.000 1.162 15 P CA 1.481 64.601 63.100 0.035 0.000 0.762 15 P CB 0.558 32.281 31.700 0.038 0.000 0.753 16 G N 3.460 112.275 108.800 0.025 0.000 2.189 16 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.267 16 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.267 16 G C 0.643 175.554 174.900 0.017 0.000 0.975 16 G CA -0.048 45.063 45.100 0.019 0.000 0.644 16 G HN 0.595 nan 8.290 nan 0.000 0.537 17 R N 0.031 120.542 120.500 0.019 0.000 2.748 17 R HA 0.496 4.835 4.340 -0.001 0.000 0.395 17 R C 1.097 177.411 176.300 0.023 0.000 1.128 17 R CA 0.337 56.448 56.100 0.018 0.000 1.042 17 R CB 0.447 30.756 30.300 0.014 0.000 1.392 17 R HN 1.398 nan 8.270 nan 0.000 0.582 18 G N 1.022 109.838 108.800 0.026 0.000 2.660 18 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.247 18 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.247 18 G C -0.637 174.288 174.900 0.041 0.000 1.328 18 G CA -0.962 44.157 45.100 0.031 0.000 0.884 18 G HN 0.168 nan 8.290 nan 0.000 0.531 19 E N 0.881 121.109 120.200 0.047 0.000 2.438 19 E HA 0.258 4.608 4.350 -0.001 0.000 0.261 19 E C -1.873 174.774 176.600 0.079 0.000 1.103 19 E CA -0.662 55.775 56.400 0.061 0.000 0.959 19 E CB -0.051 29.688 29.700 0.065 0.000 0.958 19 E HN 0.281 nan 8.360 nan 0.000 0.447 20 P HA 0.061 nan 4.420 nan 0.000 0.269 20 P C -0.250 177.143 177.300 0.155 0.000 1.209 20 P CA -0.126 63.047 63.100 0.120 0.000 0.776 20 P CB 0.457 32.242 31.700 0.141 0.000 0.876 21 R N 2.898 123.483 120.500 0.142 0.000 2.347 21 R HA 0.362 4.702 4.340 -0.001 0.000 0.304 21 R C -1.437 175.015 176.300 0.254 0.000 1.072 21 R CA -0.006 56.188 56.100 0.156 0.000 0.980 21 R CB -0.897 29.456 30.300 0.089 0.000 0.986 21 R HN 0.378 nan 8.270 nan 0.000 0.448 22 F N 6.668 126.703 119.950 0.142 0.000 2.493 22 F HA 0.551 5.078 4.527 -0.001 0.000 0.329 22 F C -1.243 174.693 175.800 0.227 0.000 1.126 22 F CA -1.081 57.046 58.000 0.211 0.000 0.937 22 F CB 1.029 40.200 39.000 0.284 0.000 1.146 22 F HN 0.319 nan 8.300 nan 0.000 0.442 23 I N 5.919 126.258 120.570 -0.384 0.000 2.447 23 I HA 0.563 4.733 4.170 -0.001 0.000 0.287 23 I C -0.539 175.278 176.117 -0.499 0.000 1.023 23 I CA -0.717 60.395 61.300 -0.313 0.000 1.083 23 I CB 1.150 39.066 38.000 -0.140 0.000 1.245 23 I HN 0.758 nan 8.210 nan 0.000 0.434 24 A N 6.808 129.422 122.820 -0.344 0.000 2.355 24 A HA 0.888 5.208 4.320 -0.001 0.000 0.317 24 A C -0.640 176.850 177.584 -0.156 0.000 1.094 24 A CA -0.527 51.332 52.037 -0.296 0.000 0.764 24 A CB 1.902 20.858 19.000 -0.073 0.000 1.230 24 A HN 0.602 nan 8.150 nan 0.000 0.448 25 V N -0.528 119.279 119.914 -0.179 0.000 2.925 25 V HA 0.976 5.096 4.120 -0.001 0.000 0.311 25 V C 0.011 176.069 176.094 -0.059 0.000 1.104 25 V CA -0.144 62.106 62.300 -0.083 0.000 0.954 25 V CB 1.515 33.350 31.823 0.021 0.000 1.022 25 V HN 1.488 nan 8.190 nan 0.000 0.427 26 G N 1.933 110.562 108.800 -0.285 0.000 2.461 26 G HA2 0.705 4.665 3.960 -0.001 0.000 0.323 26 G HA3 0.705 4.665 3.960 -0.001 0.000 0.323 26 G C -1.938 172.789 174.900 -0.287 0.000 1.229 26 G CA -0.618 44.149 45.100 -0.556 0.000 0.941 26 G HN 0.680 nan 8.290 nan 0.000 0.477 27 Y N 0.514 120.873 120.300 0.098 0.000 2.462 27 Y HA 0.538 5.088 4.550 -0.001 0.000 0.346 27 Y C -0.168 175.967 175.900 0.392 0.000 0.976 27 Y CA -0.794 57.530 58.100 0.374 0.000 1.044 27 Y CB 2.957 41.616 38.460 0.332 0.000 1.230 27 Y HN 0.368 nan 8.280 nan 0.000 0.455 28 V N 4.424 124.657 119.914 0.532 0.000 2.378 28 V HA 0.297 4.416 4.120 -0.001 0.000 0.288 28 V C -0.295 176.012 176.094 0.355 0.000 1.016 28 V CA -0.764 61.709 62.300 0.288 0.000 0.840 28 V CB 0.900 32.764 31.823 0.068 0.000 0.994 28 V HN 0.984 nan 8.190 nan 0.000 0.431 29 D N 3.257 123.833 120.400 0.293 0.000 3.608 29 D HA -0.240 4.399 4.640 -0.001 0.000 0.152 29 D C 0.584 177.084 176.300 0.334 0.000 0.971 29 D CA 1.827 55.989 54.000 0.269 0.000 1.072 29 D CB -0.280 40.700 40.800 0.301 0.000 0.507 29 D HN 0.707 nan 8.370 nan 0.000 0.520 30 D N 0.729 121.350 120.400 0.368 0.000 2.358 30 D HA 0.101 4.741 4.640 -0.001 0.000 0.224 30 D C -0.137 176.600 176.300 0.727 0.000 1.123 30 D CA 0.468 54.737 54.000 0.449 0.000 0.833 30 D CB 0.180 41.096 40.800 0.193 0.000 0.946 30 D HN 0.073 nan 8.370 nan 0.000 0.505 31 T N 1.052 116.006 114.554 0.666 0.000 2.772 31 T HA 0.157 4.506 4.350 -0.001 0.000 0.288 31 T C 0.043 174.883 174.700 0.234 0.000 0.994 31 T CA -0.555 61.831 62.100 0.478 0.000 0.951 31 T CB 2.461 71.606 68.868 0.461 0.000 0.933 31 T HN -0.039 nan 8.240 nan 0.000 0.447 32 Q N 2.536 122.203 119.800 -0.221 0.000 2.332 32 Q HA 0.263 4.603 4.340 -0.001 0.000 0.263 32 Q C -0.168 175.727 176.000 -0.176 0.000 0.979 32 Q CA -0.137 55.258 55.803 -0.680 0.000 0.885 32 Q CB 0.319 28.585 28.738 -0.787 0.000 1.218 32 Q HN 0.825 nan 8.270 nan 0.000 0.405 33 F N 2.493 122.246 119.950 -0.328 0.000 2.784 33 F HA 0.321 4.847 4.527 -0.000 0.000 0.323 33 F C -0.519 175.137 175.800 -0.241 0.000 1.085 33 F CA -0.389 57.371 58.000 -0.399 0.000 1.196 33 F CB 0.273 38.888 39.000 -0.642 0.000 1.053 33 F HN 0.191 nan 8.300 nan 0.000 0.578 34 V N 0.314 119.776 119.914 -0.753 0.000 3.188 34 V HA 0.927 5.046 4.120 -0.001 0.000 0.305 34 V C -1.090 174.854 176.094 -0.250 0.000 1.232 34 V CA -1.193 60.878 62.300 -0.382 0.000 1.043 34 V CB 1.997 33.619 31.823 -0.336 0.000 1.068 34 V HN 0.594 nan 8.190 nan 0.000 0.439 35 R N 1.247 121.709 120.500 -0.063 0.000 2.690 35 R HA 0.828 5.167 4.340 -0.001 0.000 0.269 35 R C -2.101 174.278 176.300 0.132 0.000 1.037 35 R CA -0.587 55.504 56.100 -0.015 0.000 0.877 35 R CB 1.480 31.736 30.300 -0.074 0.000 1.255 35 R HN 1.068 nan 8.270 nan 0.000 0.467 36 F N 1.269 121.209 119.950 -0.017 0.000 2.574 36 F HA 0.501 5.027 4.527 -0.001 0.000 0.313 36 F C -1.630 174.195 175.800 0.042 0.000 1.130 36 F CA -0.614 57.420 58.000 0.056 0.000 0.936 36 F CB 2.402 41.499 39.000 0.162 0.000 1.219 36 F HN 0.724 nan 8.300 nan 0.000 0.445 37 D N 2.855 122.903 120.400 -0.586 0.000 2.505 37 D HA 0.182 4.822 4.640 -0.001 0.000 0.250 37 D C 0.684 176.687 176.300 -0.495 0.000 1.164 37 D CA 0.022 53.822 54.000 -0.332 0.000 0.870 37 D CB 2.015 42.681 40.800 -0.224 0.000 1.160 37 D HN 0.547 nan 8.370 nan 0.000 0.549 38 S N 2.637 118.306 115.700 -0.051 0.000 2.440 38 S HA -0.192 4.277 4.470 -0.001 0.000 0.238 38 S C 0.944 175.540 174.600 -0.006 0.000 1.010 38 S CA 1.004 59.273 58.200 0.115 0.000 0.972 38 S CB 0.068 63.492 63.200 0.373 0.000 0.774 38 S HN 0.389 nan 8.310 nan 0.000 0.501 39 D N 1.754 122.129 120.400 -0.041 0.000 2.354 39 D HA 0.446 5.086 4.640 -0.001 0.000 0.209 39 D C 0.848 177.101 176.300 -0.078 0.000 1.015 39 D CA 0.607 54.585 54.000 -0.037 0.000 0.867 39 D CB 0.092 40.882 40.800 -0.016 0.000 0.933 39 D HN 0.607 nan 8.370 nan 0.000 0.520 40 A N 0.318 123.050 122.820 -0.146 0.000 2.313 40 A HA 0.556 4.875 4.320 -0.001 0.000 0.261 40 A C 1.495 179.009 177.584 -0.117 0.000 1.090 40 A CA 0.291 52.244 52.037 -0.139 0.000 0.807 40 A CB 0.641 19.528 19.000 -0.188 0.000 1.055 40 A HN 0.119 nan 8.150 nan 0.000 0.492 41 A N 0.550 123.319 122.820 -0.085 0.000 1.968 41 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 41 A C 2.422 179.974 177.584 -0.053 0.000 1.169 41 A CA 2.038 54.041 52.037 -0.057 0.000 0.638 41 A CB -1.099 17.875 19.000 -0.043 0.000 0.812 41 A HN 1.694 nan 8.150 nan 0.000 0.446 42 S N -1.381 114.276 115.700 -0.072 0.000 2.370 42 S HA -0.248 4.221 4.470 -0.001 0.000 0.226 42 S C 0.997 175.591 174.600 -0.010 0.000 1.033 42 S CA 1.536 59.707 58.200 -0.048 0.000 1.011 42 S CB -0.394 62.767 63.200 -0.065 0.000 0.852 42 S HN 0.548 nan 8.310 nan 0.000 0.457 43 Q N 0.236 120.007 119.800 -0.048 0.000 2.481 43 Q HA -0.132 4.208 4.340 -0.001 0.000 0.272 43 Q C -0.462 175.717 176.000 0.299 0.000 1.157 43 Q CA 1.066 56.923 55.803 0.090 0.000 0.935 43 Q CB -1.652 27.159 28.738 0.123 0.000 1.338 43 Q HN 0.772 nan 8.270 nan 0.000 0.494 44 R N -0.610 120.026 120.500 0.227 0.000 2.771 44 R HA 0.569 4.909 4.340 -0.001 0.000 0.274 44 R C -0.047 176.496 176.300 0.405 0.000 0.987 44 R CA -1.243 55.044 56.100 0.312 0.000 0.908 44 R CB 1.024 31.413 30.300 0.150 0.000 1.213 44 R HN 0.091 nan 8.270 nan 0.000 0.468 45 M N 2.011 121.874 119.600 0.438 0.000 2.217 45 M HA 0.093 4.573 4.480 -0.001 0.000 0.352 45 M C -0.745 175.755 176.300 0.333 0.000 1.376 45 M CA 1.047 56.609 55.300 0.437 0.000 1.107 45 M CB 0.378 33.203 32.600 0.376 0.000 1.723 45 M HN 0.388 nan 8.290 nan 0.000 0.461 46 E N 6.303 126.616 120.200 0.189 0.000 2.244 46 E HA 0.532 4.882 4.350 -0.001 0.000 0.266 46 E C -2.530 174.068 176.600 -0.003 0.000 0.914 46 E CA -2.189 54.192 56.400 -0.032 0.000 0.794 46 E CB 1.101 30.749 29.700 -0.086 0.000 1.210 46 E HN 0.455 nan 8.360 nan 0.000 0.414 47 P HA 0.165 nan 4.420 nan 0.000 0.276 47 P C -0.228 177.002 177.300 -0.117 0.000 1.230 47 P CA -0.318 62.752 63.100 -0.051 0.000 0.776 47 P CB 0.881 32.469 31.700 -0.187 0.000 0.888 48 R N 0.904 121.320 120.500 -0.139 0.000 2.531 48 R HA 0.489 4.829 4.340 -0.001 0.000 0.316 48 R C 0.014 176.191 176.300 -0.205 0.000 0.955 48 R CA -0.206 55.793 56.100 -0.169 0.000 1.120 48 R CB 0.743 30.933 30.300 -0.183 0.000 1.361 48 R HN 0.529 nan 8.270 nan 0.000 0.534 49 A N 1.052 123.688 122.820 -0.307 0.000 2.449 49 A HA 0.614 4.934 4.320 -0.001 0.000 0.302 49 A C -2.243 175.051 177.584 -0.483 0.000 1.048 49 A CA -1.317 50.445 52.037 -0.459 0.000 0.708 49 A CB 1.969 20.462 19.000 -0.845 0.000 1.274 49 A HN -0.192 nan 8.150 nan 0.000 0.410 50 P HA -0.155 nan 4.420 nan 0.000 0.215 50 P C 1.394 178.646 177.300 -0.080 0.000 1.153 50 P CA 1.696 64.719 63.100 -0.129 0.000 0.853 50 P CB -0.065 31.627 31.700 -0.013 0.000 0.788 51 W N -1.015 120.301 121.300 0.026 0.000 2.525 51 W HA 0.030 4.690 4.660 -0.000 0.000 0.259 51 W C 1.268 177.810 176.519 0.038 0.000 1.253 51 W CA 0.064 57.423 57.345 0.022 0.000 1.262 51 W CB -1.374 28.082 29.460 -0.007 0.000 1.122 51 W HN -0.059 nan 8.180 nan 0.000 0.607 52 I N 1.592 121.997 120.570 -0.276 0.000 3.226 52 I HA -0.047 4.122 4.170 -0.001 0.000 0.277 52 I C 2.137 178.374 176.117 0.199 0.000 1.243 52 I CA 0.975 62.226 61.300 -0.082 0.000 1.459 52 I CB -0.313 37.555 38.000 -0.220 0.000 1.093 52 I HN -0.126 nan 8.210 nan 0.000 0.453 53 E N 0.252 120.541 120.200 0.148 0.000 2.409 53 E HA -0.228 4.122 4.350 -0.001 0.000 0.198 53 E C 1.530 178.267 176.600 0.228 0.000 1.024 53 E CA 0.758 57.284 56.400 0.211 0.000 0.861 53 E CB -0.042 29.685 29.700 0.045 0.000 0.788 53 E HN 0.709 nan 8.360 nan 0.000 0.521 54 Q N 0.677 120.588 119.800 0.185 0.000 2.444 54 Q HA 0.052 4.392 4.340 -0.001 0.000 0.206 54 Q C 0.041 176.141 176.000 0.166 0.000 0.948 54 Q CA 0.314 56.214 55.803 0.162 0.000 0.946 54 Q CB 0.191 29.011 28.738 0.136 0.000 1.027 54 Q HN -0.016 nan 8.270 nan 0.000 0.513 55 E N 1.813 122.118 120.200 0.175 0.000 2.313 55 E HA 0.248 4.597 4.350 -0.001 0.000 0.276 55 E C 0.265 177.020 176.600 0.258 0.000 1.031 55 E CA 0.104 56.527 56.400 0.038 0.000 0.857 55 E CB 1.151 30.508 29.700 -0.572 0.000 1.040 55 E HN 0.356 nan 8.360 nan 0.000 0.408 56 G N 2.830 111.762 108.800 0.219 0.000 2.653 56 G HA2 0.124 4.083 3.960 -0.001 0.000 0.265 56 G HA3 0.124 4.083 3.960 -0.001 0.000 0.265 56 G C -1.579 173.559 174.900 0.396 0.000 1.237 56 G CA -0.881 44.389 45.100 0.283 0.000 0.946 56 G HN 0.298 nan 8.290 nan 0.000 0.522 57 P HA -0.073 nan 4.420 nan 0.000 0.216 57 P C 1.334 178.799 177.300 0.275 0.000 1.150 57 P CA 1.324 64.627 63.100 0.338 0.000 0.837 57 P CB 0.186 32.013 31.700 0.211 0.000 0.786 58 E N -1.763 118.562 120.200 0.207 0.000 2.150 58 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 58 E C 1.926 178.598 176.600 0.119 0.000 0.985 58 E CA 0.856 57.345 56.400 0.148 0.000 0.814 58 E CB -1.190 28.588 29.700 0.130 0.000 0.752 58 E HN 0.367 nan 8.360 nan 0.000 0.466 59 Y N -0.308 119.984 120.300 -0.012 0.000 2.114 59 Y HA -0.248 4.302 4.550 -0.001 0.000 0.284 59 Y C 1.564 177.301 175.900 -0.272 0.000 1.143 59 Y CA 1.676 59.658 58.100 -0.197 0.000 1.135 59 Y CB -0.332 37.933 38.460 -0.324 0.000 0.980 59 Y HN 0.042 nan 8.280 nan 0.000 0.499 60 W N 1.004 122.449 121.300 0.243 0.000 2.363 60 W HA -0.176 4.484 4.660 -0.001 0.000 0.296 60 W C 2.161 178.689 176.519 0.015 0.000 1.212 60 W CA 1.142 58.560 57.345 0.122 0.000 1.260 60 W CB -0.370 29.192 29.460 0.171 0.000 1.131 60 W HN 0.092 nan 8.180 nan 0.000 0.530 61 D N -0.497 120.023 120.400 0.200 0.000 2.117 61 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 61 D C 2.376 178.678 176.300 0.003 0.000 0.982 61 D CA 1.776 55.839 54.000 0.106 0.000 0.828 61 D CB -1.068 39.787 40.800 0.092 0.000 0.967 61 D HN 0.248 nan 8.370 nan 0.000 0.464 62 G N 1.271 110.029 108.800 -0.070 0.000 2.421 62 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 62 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 62 G C 1.537 176.307 174.900 -0.217 0.000 1.171 62 G CA 0.477 45.489 45.100 -0.146 0.000 0.775 62 G HN 0.128 nan 8.290 nan 0.000 0.543 63 E N 0.510 120.509 120.200 -0.334 0.000 2.110 63 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 63 E C 2.748 179.245 176.600 -0.172 0.000 0.988 63 E CA 1.268 57.466 56.400 -0.336 0.000 0.804 63 E CB -0.828 28.576 29.700 -0.493 0.000 0.745 63 E HN 0.332 nan 8.360 nan 0.000 0.458 64 T N 1.200 115.721 114.554 -0.055 0.000 2.708 64 T HA -0.172 4.178 4.350 -0.001 0.000 0.266 64 T C 1.964 176.594 174.700 -0.117 0.000 1.037 64 T CA 1.578 63.669 62.100 -0.015 0.000 1.146 64 T CB -0.109 68.823 68.868 0.107 0.000 0.865 64 T HN 0.173 nan 8.240 nan 0.000 0.435 65 R N 1.113 121.559 120.500 -0.090 0.000 2.073 65 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 65 R C 2.319 178.537 176.300 -0.137 0.000 1.134 65 R CA 1.514 57.554 56.100 -0.099 0.000 0.952 65 R CB -0.080 30.178 30.300 -0.070 0.000 0.850 65 R HN 0.301 nan 8.270 nan 0.000 0.433 66 K N -0.110 120.199 120.400 -0.152 0.000 2.057 66 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 66 K C 2.037 178.534 176.600 -0.173 0.000 1.049 66 K CA 1.369 57.575 56.287 -0.134 0.000 0.931 66 K CB -0.241 32.162 32.500 -0.163 0.000 0.714 66 K HN 0.083 nan 8.250 nan 0.000 0.440 67 V N 1.889 121.623 119.914 -0.301 0.000 2.427 67 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 67 V C 1.850 177.682 176.094 -0.436 0.000 1.051 67 V CA 1.725 63.810 62.300 -0.358 0.000 1.048 67 V CB -0.186 31.440 31.823 -0.328 0.000 0.666 67 V HN 0.264 nan 8.190 nan 0.000 0.456 68 K N -0.063 120.045 120.400 -0.487 0.000 2.097 68 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 68 K C 2.237 178.655 176.600 -0.305 0.000 1.049 68 K CA 1.408 57.432 56.287 -0.437 0.000 0.933 68 K CB -0.398 31.947 32.500 -0.258 0.000 0.717 68 K HN 0.548 nan 8.250 nan 0.000 0.442 69 A N 1.047 123.747 122.820 -0.200 0.000 1.902 69 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 69 A C 1.697 179.161 177.584 -0.201 0.000 1.181 69 A CA 1.559 53.500 52.037 -0.160 0.000 0.623 69 A CB -0.714 18.221 19.000 -0.109 0.000 0.818 69 A HN 0.265 nan 8.150 nan 0.000 0.443 70 H N -0.644 118.201 119.070 -0.375 0.000 2.352 70 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 70 H C 2.587 177.546 175.328 -0.615 0.000 1.097 70 H CA 1.469 57.239 56.048 -0.465 0.000 1.311 70 H CB -0.354 29.159 29.762 -0.415 0.000 1.377 70 H HN 0.491 nan 8.280 nan 0.000 0.504 71 S N -0.324 114.905 115.700 -0.785 0.000 2.370 71 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 71 S C 1.994 176.327 174.600 -0.446 0.000 1.033 71 S CA 1.270 58.754 58.200 -1.195 0.000 1.011 71 S CB 0.014 62.574 63.200 -1.066 0.000 0.852 71 S HN 0.381 nan 8.310 nan 0.000 0.457 72 Q N 0.406 120.021 119.800 -0.308 0.000 2.123 72 Q HA -0.043 4.296 4.340 -0.001 0.000 0.199 72 Q C 2.598 178.521 176.000 -0.128 0.000 0.966 72 Q CA 1.853 57.556 55.803 -0.167 0.000 0.845 72 Q CB -1.379 27.277 28.738 -0.137 0.000 0.907 72 Q HN 0.881 nan 8.270 nan 0.000 0.439 73 T N -1.507 112.936 114.554 -0.184 0.000 2.788 73 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 73 T C 1.635 176.311 174.700 -0.039 0.000 1.044 73 T CA 1.301 63.313 62.100 -0.146 0.000 1.139 73 T CB -0.292 68.437 68.868 -0.231 0.000 0.867 73 T HN 0.193 nan 8.240 nan 0.000 0.454 74 H N 0.972 120.033 119.070 -0.015 0.000 2.423 74 H HA 0.203 4.759 4.556 -0.001 0.000 0.297 74 H C 2.527 177.887 175.328 0.055 0.000 1.075 74 H CA 1.197 57.293 56.048 0.080 0.000 1.342 74 H CB -0.275 29.592 29.762 0.174 0.000 1.395 74 H HN 0.420 nan 8.280 nan 0.000 0.530 75 R N 0.405 120.982 120.500 0.128 0.000 2.081 75 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 75 R C 2.102 178.428 176.300 0.043 0.000 1.131 75 R CA 1.250 57.397 56.100 0.077 0.000 0.960 75 R CB -0.100 30.217 30.300 0.028 0.000 0.856 75 R HN 0.062 nan 8.270 nan 0.000 0.436 76 V N 1.540 121.463 119.914 0.015 0.000 2.358 76 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 76 V C 1.667 177.738 176.094 -0.038 0.000 1.047 76 V CA 1.963 64.251 62.300 -0.020 0.000 1.035 76 V CB -0.480 31.322 31.823 -0.035 0.000 0.658 76 V HN 0.363 nan 8.190 nan 0.000 0.452 77 D N 0.323 120.730 120.400 0.011 0.000 2.123 77 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 77 D C 2.137 178.368 176.300 -0.114 0.000 0.992 77 D CA 1.300 55.281 54.000 -0.033 0.000 0.833 77 D CB -0.333 40.557 40.800 0.151 0.000 0.954 77 D HN 0.343 nan 8.370 nan 0.000 0.455 78 L N 0.544 121.761 121.223 -0.011 0.000 2.042 78 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 78 L C 2.587 179.409 176.870 -0.080 0.000 1.076 78 L CA 1.581 56.420 54.840 -0.002 0.000 0.749 78 L CB -0.644 41.475 42.059 0.100 0.000 0.893 78 L HN 0.100 nan 8.230 nan 0.000 0.432 79 G N -1.237 107.515 108.800 -0.081 0.000 2.402 79 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 79 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 79 G C 1.569 176.341 174.900 -0.214 0.000 1.162 79 G CA 1.105 46.143 45.100 -0.104 0.000 0.777 79 G HN 0.298 nan 8.290 nan 0.000 0.539 80 T N 1.544 115.916 114.554 -0.303 0.000 2.746 80 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 80 T C 2.420 176.629 174.700 -0.819 0.000 1.039 80 T CA 0.961 62.731 62.100 -0.551 0.000 1.142 80 T CB -0.210 68.307 68.868 -0.586 0.000 0.866 80 T HN 0.140 nan 8.240 nan 0.000 0.444 81 L N 0.461 121.273 121.223 -0.685 0.000 2.093 81 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 81 L C 2.896 179.545 176.870 -0.368 0.000 1.085 81 L CA 1.072 55.484 54.840 -0.712 0.000 0.755 81 L CB -0.484 40.881 42.059 -1.157 0.000 0.904 81 L HN 0.135 nan 8.230 nan 0.000 0.435 82 R N 0.411 120.749 120.500 -0.270 0.000 2.105 82 R HA -0.158 4.182 4.340 -0.001 0.000 0.239 82 R C 2.139 178.400 176.300 -0.064 0.000 1.135 82 R CA 1.591 57.619 56.100 -0.120 0.000 0.967 82 R CB -0.431 29.821 30.300 -0.079 0.000 0.861 82 R HN 0.412 nan 8.270 nan 0.000 0.442 83 G N -0.078 108.641 108.800 -0.134 0.000 2.434 83 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.214 83 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.214 83 G C 1.013 175.925 174.900 0.021 0.000 1.202 83 G CA 0.483 45.542 45.100 -0.069 0.000 0.788 83 G HN 0.286 nan 8.290 nan 0.000 0.539 84 Y N -0.027 120.164 120.300 -0.182 0.000 2.241 84 Y HA -0.093 4.456 4.550 -0.001 0.000 0.286 84 Y C 1.996 177.672 175.900 -0.374 0.000 1.166 84 Y CA 0.200 58.114 58.100 -0.310 0.000 1.203 84 Y CB -0.795 37.390 38.460 -0.458 0.000 0.977 84 Y HN 0.325 nan 8.280 nan 0.000 0.529 85 Y N -0.175 120.182 120.300 0.096 0.000 2.524 85 Y HA 0.190 4.740 4.550 -0.001 0.000 0.266 85 Y C 0.490 176.418 175.900 0.047 0.000 1.180 85 Y CA -0.775 57.372 58.100 0.079 0.000 1.244 85 Y CB -0.743 37.782 38.460 0.109 0.000 1.125 85 Y HN 0.131 nan 8.280 nan 0.000 0.524 86 N N 1.939 120.713 118.700 0.123 0.000 2.699 86 N HA -0.248 4.491 4.740 -0.001 0.000 0.256 86 N C -0.592 174.973 175.510 0.091 0.000 0.993 86 N CA 0.512 53.611 53.050 0.083 0.000 0.759 86 N CB -0.722 37.805 38.487 0.068 0.000 0.906 86 N HN 0.565 nan 8.380 nan 0.000 0.541 87 Q N 0.071 119.921 119.800 0.084 0.000 2.215 87 Q HA 0.420 4.760 4.340 -0.001 0.000 0.256 87 Q C 0.313 176.359 176.000 0.075 0.000 0.972 87 Q CA -0.597 55.254 55.803 0.080 0.000 0.889 87 Q CB 1.442 30.194 28.738 0.023 0.000 1.281 87 Q HN 0.280 nan 8.270 nan 0.000 0.456 88 S N 0.229 115.992 115.700 0.104 0.000 2.566 88 S HA -0.077 4.393 4.470 -0.001 0.000 0.280 88 S C 0.720 175.383 174.600 0.105 0.000 1.343 88 S CA -0.096 58.160 58.200 0.093 0.000 1.036 88 S CB 0.745 64.000 63.200 0.092 0.000 0.866 88 S HN 0.719 nan 8.310 nan 0.000 0.526 89 E N 2.343 122.587 120.200 0.074 0.000 2.502 89 E HA 0.240 4.590 4.350 -0.001 0.000 0.194 89 E C 1.288 177.933 176.600 0.075 0.000 1.062 89 E CA 0.886 57.327 56.400 0.068 0.000 0.867 89 E CB -0.301 29.424 29.700 0.042 0.000 0.888 89 E HN 0.686 nan 8.360 nan 0.000 0.510 90 A N -0.448 122.419 122.820 0.078 0.000 2.085 90 A HA 0.385 4.705 4.320 -0.001 0.000 0.208 90 A C 1.431 179.044 177.584 0.049 0.000 1.191 90 A CA 0.385 52.455 52.037 0.056 0.000 0.799 90 A CB -0.089 18.934 19.000 0.038 0.000 0.877 90 A HN 0.262 nan 8.150 nan 0.000 0.473 91 G N -0.195 108.651 108.800 0.076 0.000 2.539 91 G HA2 0.393 4.353 3.960 -0.001 0.000 0.258 91 G HA3 0.393 4.353 3.960 -0.001 0.000 0.258 91 G C 0.004 174.836 174.900 -0.113 0.000 1.202 91 G CA 0.376 45.459 45.100 -0.029 0.000 0.851 91 G HN 0.265 nan 8.290 nan 0.000 0.556 92 S N 0.358 115.905 115.700 -0.256 0.000 2.489 92 S HA 0.412 4.882 4.470 -0.001 0.000 0.277 92 S C -0.310 173.990 174.600 -0.500 0.000 1.230 92 S CA -0.711 57.356 58.200 -0.222 0.000 1.053 92 S CB -0.038 63.079 63.200 -0.139 0.000 0.955 92 S HN 0.566 nan 8.310 nan 0.000 0.488 93 H N 2.272 121.343 119.070 0.001 0.000 2.834 93 H HA 0.457 5.013 4.556 -0.001 0.000 0.369 93 H C -0.589 174.726 175.328 -0.021 0.000 1.174 93 H CA -0.611 55.408 56.048 -0.049 0.000 1.165 93 H CB 1.966 31.755 29.762 0.045 0.000 1.820 93 H HN 0.486 nan 8.280 nan 0.000 0.558 94 T N 1.740 116.297 114.554 0.006 0.000 2.809 94 T HA 0.266 4.616 4.350 -0.001 0.000 0.284 94 T C -0.496 174.267 174.700 0.107 0.000 0.992 94 T CA -0.561 61.558 62.100 0.031 0.000 0.957 94 T CB 1.538 70.388 68.868 -0.030 0.000 0.942 94 T HN 0.250 nan 8.240 nan 0.000 0.439 95 V N 4.270 124.265 119.914 0.136 0.000 2.459 95 V HA 0.593 4.713 4.120 -0.001 0.000 0.295 95 V C -1.097 174.998 176.094 0.000 0.000 1.029 95 V CA -0.385 62.004 62.300 0.148 0.000 0.874 95 V CB 1.711 33.601 31.823 0.112 0.000 0.985 95 V HN 0.909 nan 8.190 nan 0.000 0.438 96 Q N 5.272 125.114 119.800 0.071 0.000 2.394 96 Q HA 0.657 4.996 4.340 -0.001 0.000 0.273 96 Q C -0.980 175.037 176.000 0.029 0.000 1.089 96 Q CA -0.678 55.156 55.803 0.052 0.000 0.812 96 Q CB 2.938 31.735 28.738 0.097 0.000 1.353 96 Q HN 0.765 nan 8.270 nan 0.000 0.438 97 R N 2.108 122.644 120.500 0.061 0.000 2.725 97 R HA 0.647 4.987 4.340 -0.001 0.000 0.277 97 R C -1.758 174.653 176.300 0.184 0.000 0.987 97 R CA -0.598 55.450 56.100 -0.086 0.000 0.901 97 R CB 1.734 31.889 30.300 -0.243 0.000 1.207 97 R HN 0.615 nan 8.270 nan 0.000 0.463 98 M N 4.700 124.360 119.600 0.101 0.000 2.371 98 M HA 0.352 4.831 4.480 -0.001 0.000 0.287 98 M C -2.164 174.249 176.300 0.188 0.000 1.149 98 M CA -0.583 54.743 55.300 0.044 0.000 0.929 98 M CB 1.963 34.568 32.600 0.008 0.000 1.683 98 M HN 0.730 nan 8.290 nan 0.000 0.470 99 Y N 1.352 121.763 120.300 0.185 0.000 2.638 99 Y HA 0.931 5.481 4.550 -0.001 0.000 0.335 99 Y C -0.559 175.546 175.900 0.341 0.000 1.155 99 Y CA -0.464 57.843 58.100 0.346 0.000 1.046 99 Y CB 1.042 39.811 38.460 0.514 0.000 1.303 99 Y HN 1.011 nan 8.280 nan 0.000 0.460 100 G N -0.616 108.626 108.800 0.737 0.000 2.341 100 G HA2 0.474 4.434 3.960 -0.001 0.000 0.293 100 G HA3 0.474 4.434 3.960 -0.001 0.000 0.293 100 G C -1.490 173.725 174.900 0.525 0.000 1.298 100 G CA -0.429 45.015 45.100 0.573 0.000 0.868 100 G HN 1.687 nan 8.290 nan 0.000 0.540 101 c N -1.144 117.684 118.600 0.379 0.000 2.971 101 c HA 0.950 5.520 4.570 -0.001 0.000 0.310 101 c C -1.311 172.890 174.090 0.185 0.000 1.285 101 c CA -1.162 55.351 56.329 0.306 0.000 1.593 101 c CB 1.845 44.530 42.510 0.292 0.000 2.076 101 c HN 0.752 nan 8.230 nan 0.000 0.472 102 D N 0.845 121.271 120.400 0.042 0.000 2.646 102 D HA 0.655 5.295 4.640 -0.001 0.000 0.245 102 D C -0.397 175.830 176.300 -0.122 0.000 1.099 102 D CA -0.049 53.948 54.000 -0.005 0.000 0.849 102 D CB 2.160 42.966 40.800 0.010 0.000 1.448 102 D HN 0.910 nan 8.370 nan 0.000 0.489 103 V N -1.057 118.830 119.914 -0.044 0.000 2.864 103 V HA 0.983 5.102 4.120 -0.001 0.000 0.314 103 V C 0.578 176.684 176.094 0.020 0.000 1.073 103 V CA -0.789 61.495 62.300 -0.026 0.000 0.956 103 V CB 1.614 33.432 31.823 -0.009 0.000 1.023 103 V HN 0.473 nan 8.190 nan 0.000 0.435 104 G N 1.063 109.892 108.800 0.049 0.000 2.557 104 G HA2 0.410 4.370 3.960 -0.001 0.000 0.292 104 G HA3 0.410 4.370 3.960 -0.001 0.000 0.292 104 G C 1.047 176.041 174.900 0.157 0.000 1.237 104 G CA 0.065 45.199 45.100 0.057 0.000 0.978 104 G HN 1.625 nan 8.290 nan 0.000 0.498 105 S N -0.648 115.116 115.700 0.105 0.000 2.440 105 S HA -0.183 4.287 4.470 -0.001 0.000 0.238 105 S C 1.453 176.151 174.600 0.163 0.000 1.010 105 S CA 1.856 60.142 58.200 0.142 0.000 0.972 105 S CB -0.232 62.994 63.200 0.043 0.000 0.774 105 S HN 0.678 nan 8.310 nan 0.000 0.501 106 D N -1.217 119.267 120.400 0.141 0.000 2.328 106 D HA -0.082 4.558 4.640 -0.001 0.000 0.226 106 D C -0.080 176.371 176.300 0.253 0.000 1.066 106 D CA -0.197 53.862 54.000 0.100 0.000 0.861 106 D CB -0.868 39.970 40.800 0.063 0.000 0.912 106 D HN 0.468 nan 8.370 nan 0.000 0.521 107 W N 0.881 122.201 121.300 0.033 0.000 3.520 107 W HA -0.233 4.427 4.660 -0.000 0.000 0.305 107 W C -0.103 176.439 176.519 0.038 0.000 1.150 107 W CA -0.474 56.895 57.345 0.039 0.000 0.656 107 W CB -2.472 27.000 29.460 0.021 0.000 2.198 107 W HN 0.083 nan 8.180 nan 0.000 1.417 108 R N 0.169 120.800 120.500 0.219 0.000 2.486 108 R HA 0.410 4.749 4.340 -0.001 0.000 0.286 108 R C 0.304 176.689 176.300 0.142 0.000 0.999 108 R CA -1.179 55.020 56.100 0.165 0.000 0.993 108 R CB 0.526 30.904 30.300 0.130 0.000 1.084 108 R HN -0.122 nan 8.270 nan 0.000 0.487 109 F N 2.709 122.679 119.950 0.034 0.000 2.604 109 F HA -0.147 4.379 4.527 -0.001 0.000 0.393 109 F C 0.654 176.465 175.800 0.019 0.000 1.043 109 F CA 0.342 58.352 58.000 0.017 0.000 1.227 109 F CB 0.454 39.455 39.000 0.000 0.000 1.016 109 F HN 0.425 nan 8.300 nan 0.000 0.556 110 L N 5.633 126.420 121.223 -0.727 0.000 2.433 110 L HA 0.416 4.756 4.340 -0.001 0.000 0.200 110 L C 0.222 176.615 176.870 -0.796 0.000 1.059 110 L CA 0.712 55.239 54.840 -0.521 0.000 0.835 110 L CB -0.136 41.765 42.059 -0.263 0.000 1.076 110 L HN 0.740 nan 8.230 nan 0.000 0.481 111 R N -1.644 118.166 120.500 -1.150 0.000 2.664 111 R HA 0.545 4.884 4.340 -0.001 0.000 0.266 111 R C -1.338 174.606 176.300 -0.593 0.000 1.046 111 R CA -0.226 55.392 56.100 -0.805 0.000 0.885 111 R CB 1.210 31.239 30.300 -0.453 0.000 1.254 111 R HN 0.138 nan 8.270 nan 0.000 0.465 112 G N 1.323 110.023 108.800 -0.167 0.000 2.533 112 G HA2 0.689 4.649 3.960 -0.001 0.000 0.304 112 G HA3 0.689 4.649 3.960 -0.001 0.000 0.304 112 G C -1.937 172.859 174.900 -0.173 0.000 1.263 112 G CA -0.363 44.809 45.100 0.120 0.000 0.964 112 G HN 0.344 nan 8.290 nan 0.000 0.479 113 Y N -0.447 120.029 120.300 0.293 0.000 2.562 113 Y HA 0.626 5.175 4.550 -0.001 0.000 0.345 113 Y C -0.314 175.848 175.900 0.437 0.000 1.045 113 Y CA -1.042 57.236 58.100 0.297 0.000 1.028 113 Y CB 2.695 41.295 38.460 0.233 0.000 1.297 113 Y HN 0.658 nan 8.280 nan 0.000 0.463 114 H N 2.907 122.278 119.070 0.502 0.000 3.289 114 H HA 0.273 4.829 4.556 -0.001 0.000 0.330 114 H C -1.906 173.793 175.328 0.618 0.000 1.187 114 H CA -0.444 55.926 56.048 0.536 0.000 1.601 114 H CB 1.240 31.266 29.762 0.440 0.000 1.997 114 H HN 0.955 nan 8.280 nan 0.000 0.489 115 Q N 3.688 123.645 119.800 0.262 0.000 2.462 115 Q HA 0.417 4.757 4.340 -0.001 0.000 0.285 115 Q C -1.886 174.339 176.000 0.373 0.000 1.035 115 Q CA -1.106 54.953 55.803 0.428 0.000 0.799 115 Q CB 2.642 31.623 28.738 0.405 0.000 1.452 115 Q HN 0.302 nan 8.270 nan 0.000 0.404 116 Y N -0.491 120.011 120.300 0.337 0.000 2.536 116 Y HA 0.821 5.371 4.550 -0.001 0.000 0.347 116 Y C -0.617 175.496 175.900 0.356 0.000 1.000 116 Y CA -0.531 57.782 58.100 0.354 0.000 1.051 116 Y CB 2.823 41.551 38.460 0.448 0.000 1.259 116 Y HN 0.920 nan 8.280 nan 0.000 0.468 117 A N 1.596 124.691 122.820 0.459 0.000 2.475 117 A HA 0.728 5.048 4.320 -0.001 0.000 0.301 117 A C -2.494 175.311 177.584 0.368 0.000 1.059 117 A CA -0.675 51.587 52.037 0.375 0.000 0.710 117 A CB 1.375 20.517 19.000 0.237 0.000 1.288 117 A HN 0.612 nan 8.150 nan 0.000 0.408 118 Y N 1.055 121.450 120.300 0.160 0.000 2.373 118 Y HA 0.448 4.998 4.550 -0.001 0.000 0.336 118 Y C -0.328 175.579 175.900 0.012 0.000 0.979 118 Y CA -0.991 57.132 58.100 0.039 0.000 1.080 118 Y CB 1.339 39.761 38.460 -0.064 0.000 1.190 118 Y HN 0.883 nan 8.280 nan 0.000 0.446 119 D N 4.539 124.652 120.400 -0.478 0.000 2.701 119 D HA -0.179 4.460 4.640 -0.001 0.000 0.235 119 D C 1.158 177.357 176.300 -0.168 0.000 1.155 119 D CA 2.069 55.827 54.000 -0.404 0.000 0.649 119 D CB -1.103 39.335 40.800 -0.603 0.000 1.050 119 D HN 1.286 nan 8.370 nan 0.000 0.425 120 G N -0.665 108.093 108.800 -0.070 0.000 2.176 120 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.253 120 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.253 120 G C 0.227 175.140 174.900 0.021 0.000 0.979 120 G CA 0.869 45.956 45.100 -0.021 0.000 0.641 120 G HN 0.726 nan 8.290 nan 0.000 0.530 121 K N 0.242 120.674 120.400 0.053 0.000 2.444 121 K HA 0.594 4.914 4.320 -0.001 0.000 0.252 121 K C -1.162 175.544 176.600 0.176 0.000 0.993 121 K CA -0.965 55.380 56.287 0.096 0.000 0.847 121 K CB 1.628 34.176 32.500 0.080 0.000 1.340 121 K HN -0.076 nan 8.250 nan 0.000 0.446 122 D N 0.903 121.412 120.400 0.182 0.000 2.449 122 D HA -0.023 4.616 4.640 -0.001 0.000 0.236 122 D C 0.040 176.529 176.300 0.315 0.000 1.149 122 D CA 0.389 54.530 54.000 0.236 0.000 0.878 122 D CB 0.413 41.324 40.800 0.186 0.000 1.198 122 D HN 0.585 nan 8.370 nan 0.000 0.446 123 Y N 1.285 121.724 120.300 0.231 0.000 2.886 123 Y HA 0.389 4.938 4.550 -0.001 0.000 0.244 123 Y C -0.043 175.955 175.900 0.163 0.000 1.017 123 Y CA 0.014 58.247 58.100 0.221 0.000 1.389 123 Y CB 0.676 39.296 38.460 0.266 0.000 1.477 123 Y HN 0.415 nan 8.280 nan 0.000 0.466 124 I N 0.563 121.226 120.570 0.156 0.000 2.918 124 I HA 0.669 4.839 4.170 -0.001 0.000 0.301 124 I C -1.932 174.434 176.117 0.414 0.000 1.312 124 I CA -0.959 60.396 61.300 0.091 0.000 1.007 124 I CB 2.134 40.002 38.000 -0.220 0.000 1.281 124 I HN 0.180 nan 8.210 nan 0.000 0.440 125 A N 5.451 128.569 122.820 0.497 0.000 2.549 125 A HA 0.671 4.991 4.320 -0.001 0.000 0.297 125 A C -1.977 176.000 177.584 0.656 0.000 1.061 125 A CA -0.512 51.876 52.037 0.586 0.000 0.690 125 A CB 1.670 20.900 19.000 0.384 0.000 1.287 125 A HN 0.642 nan 8.150 nan 0.000 0.402 126 L N 1.652 123.210 121.223 0.557 0.000 2.319 126 L HA 0.395 4.735 4.340 -0.001 0.000 0.280 126 L C 0.402 177.288 176.870 0.026 0.000 1.099 126 L CA 0.243 55.094 54.840 0.019 0.000 0.828 126 L CB 0.264 42.260 42.059 -0.105 0.000 1.150 126 L HN 0.694 nan 8.230 nan 0.000 0.442 127 K N 3.195 123.549 120.400 -0.076 0.000 2.180 127 K HA 0.007 4.326 4.320 -0.001 0.000 0.251 127 K C 0.829 177.395 176.600 -0.055 0.000 1.014 127 K CA 0.043 56.315 56.287 -0.026 0.000 0.913 127 K CB 0.580 33.060 32.500 -0.033 0.000 1.008 127 K HN 0.717 nan 8.250 nan 0.000 0.490 128 E N 1.318 121.496 120.200 -0.037 0.000 2.267 128 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 128 E C 0.888 177.468 176.600 -0.034 0.000 0.998 128 E CA 1.791 58.158 56.400 -0.054 0.000 0.830 128 E CB 0.075 29.747 29.700 -0.046 0.000 0.751 128 E HN 0.585 nan 8.360 nan 0.000 0.491 129 D N 0.287 120.661 120.400 -0.044 0.000 2.371 129 D HA -0.169 4.471 4.640 -0.001 0.000 0.221 129 D C 1.030 177.285 176.300 -0.074 0.000 0.986 129 D CA 0.358 54.332 54.000 -0.044 0.000 0.899 129 D CB -0.361 40.411 40.800 -0.046 0.000 0.902 129 D HN 0.404 nan 8.370 nan 0.000 0.530 130 L N -1.378 119.781 121.223 -0.107 0.000 4.001 130 L HA -0.310 4.029 4.340 -0.001 0.000 0.413 130 L C 1.503 178.248 176.870 -0.210 0.000 1.185 130 L CA 0.834 55.582 54.840 -0.152 0.000 0.963 130 L CB -1.479 40.523 42.059 -0.095 0.000 1.976 130 L HN 0.323 nan 8.230 nan 0.000 0.939 131 R N -0.207 120.155 120.500 -0.230 0.000 2.561 131 R HA 0.131 4.470 4.340 -0.001 0.000 0.213 131 R C 0.752 176.875 176.300 -0.295 0.000 0.885 131 R CA 0.747 56.721 56.100 -0.210 0.000 1.002 131 R CB 0.649 30.884 30.300 -0.108 0.000 1.432 131 R HN 0.369 nan 8.270 nan 0.000 0.651 132 S N -1.052 114.465 115.700 -0.305 0.000 2.664 132 S HA 0.551 5.021 4.470 -0.001 0.000 0.304 132 S C -1.065 173.313 174.600 -0.371 0.000 1.099 132 S CA -0.905 57.138 58.200 -0.262 0.000 1.003 132 S CB 1.064 64.224 63.200 -0.067 0.000 1.092 132 S HN 0.259 nan 8.310 nan 0.000 0.525 133 W N 0.195 121.551 121.300 0.092 0.000 2.639 133 W HA 0.559 5.219 4.660 -0.000 0.000 0.347 133 W C -0.383 176.177 176.519 0.068 0.000 1.067 133 W CA -0.644 56.772 57.345 0.117 0.000 1.218 133 W CB 1.870 31.412 29.460 0.137 0.000 1.393 133 W HN 0.529 nan 8.180 nan 0.000 0.557 134 T N 2.504 117.266 114.554 0.346 0.000 2.842 134 T HA 0.547 4.896 4.350 -0.001 0.000 0.308 134 T C -0.207 174.574 174.700 0.135 0.000 1.041 134 T CA -0.508 61.707 62.100 0.191 0.000 0.964 134 T CB 0.532 69.496 68.868 0.160 0.000 0.972 134 T HN 0.495 nan 8.240 nan 0.000 0.460 135 A N 2.344 125.185 122.820 0.036 0.000 2.320 135 A HA 0.689 5.009 4.320 -0.001 0.000 0.287 135 A C 1.502 179.046 177.584 -0.067 0.000 1.181 135 A CA -0.435 51.539 52.037 -0.107 0.000 0.831 135 A CB 0.192 19.088 19.000 -0.173 0.000 1.102 135 A HN 0.963 nan 8.150 nan 0.000 0.513 136 A N 2.421 125.194 122.820 -0.078 0.000 2.015 136 A HA 0.200 4.520 4.320 -0.001 0.000 0.219 136 A C 0.811 178.402 177.584 0.012 0.000 1.163 136 A CA 1.839 53.880 52.037 0.007 0.000 0.646 136 A CB -0.399 18.640 19.000 0.065 0.000 0.806 136 A HN 0.956 nan 8.150 nan 0.000 0.448 137 D N -4.818 115.565 120.400 -0.030 0.000 2.825 137 D HA 0.300 4.940 4.640 -0.001 0.000 0.327 137 D C 0.477 176.738 176.300 -0.064 0.000 1.277 137 D CA -0.336 53.666 54.000 0.004 0.000 0.950 137 D CB -0.192 40.670 40.800 0.104 0.000 1.438 137 D HN -0.136 nan 8.370 nan 0.000 0.526 138 M N 0.777 120.348 119.600 -0.048 0.000 2.086 138 M HA 0.120 4.600 4.480 -0.001 0.000 0.261 138 M C 1.881 178.063 176.300 -0.197 0.000 1.067 138 M CA 2.748 57.984 55.300 -0.106 0.000 1.116 138 M CB -1.074 31.480 32.600 -0.077 0.000 1.348 138 M HN 0.583 nan 8.290 nan 0.000 0.407 139 A N -0.076 122.616 122.820 -0.213 0.000 1.892 139 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 139 A C 2.388 179.744 177.584 -0.381 0.000 1.188 139 A CA 2.479 54.291 52.037 -0.376 0.000 0.631 139 A CB -1.640 17.004 19.000 -0.593 0.000 0.822 139 A HN 0.698 nan 8.150 nan 0.000 0.447 140 A N -1.377 121.222 122.820 -0.369 0.000 2.076 140 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 140 A C 2.015 179.290 177.584 -0.515 0.000 1.160 140 A CA 1.643 53.239 52.037 -0.734 0.000 0.653 140 A CB -0.463 17.954 19.000 -0.971 0.000 0.801 140 A HN 0.552 nan 8.150 nan 0.000 0.455 141 Q N -0.489 119.095 119.800 -0.360 0.000 2.181 141 Q HA -0.144 4.196 4.340 -0.001 0.000 0.205 141 Q C 2.129 177.948 176.000 -0.301 0.000 0.980 141 Q CA 2.016 57.655 55.803 -0.273 0.000 0.862 141 Q CB -0.887 27.729 28.738 -0.203 0.000 0.905 141 Q HN 0.709 nan 8.270 nan 0.000 0.429 142 T N 0.587 114.896 114.554 -0.409 0.000 2.708 142 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 142 T C 1.900 176.383 174.700 -0.361 0.000 1.037 142 T CA 1.843 63.689 62.100 -0.423 0.000 1.146 142 T CB -0.342 68.078 68.868 -0.746 0.000 0.865 142 T HN 0.335 nan 8.240 nan 0.000 0.435 143 T N 1.682 115.964 114.554 -0.453 0.000 2.746 143 T HA -0.088 4.262 4.350 -0.001 0.000 0.267 143 T C 1.952 176.148 174.700 -0.839 0.000 1.039 143 T CA 1.300 63.008 62.100 -0.653 0.000 1.142 143 T CB -0.182 68.228 68.868 -0.763 0.000 0.866 143 T HN 0.426 nan 8.240 nan 0.000 0.444 144 K N 0.350 120.379 120.400 -0.618 0.000 2.032 144 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 144 K C 2.328 178.792 176.600 -0.228 0.000 1.048 144 K CA 1.456 57.477 56.287 -0.442 0.000 0.927 144 K CB -0.292 32.084 32.500 -0.207 0.000 0.712 144 K HN 0.441 nan 8.250 nan 0.000 0.441 145 H N 0.966 119.893 119.070 -0.238 0.000 2.321 145 H HA -0.142 4.414 4.556 -0.001 0.000 0.300 145 H C 2.074 177.326 175.328 -0.126 0.000 1.087 145 H CA 2.139 58.101 56.048 -0.144 0.000 1.319 145 H CB 0.126 29.802 29.762 -0.143 0.000 1.379 145 H HN 0.218 nan 8.280 nan 0.000 0.501 146 K N -0.160 120.197 120.400 -0.072 0.000 2.063 146 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 146 K C 2.179 178.799 176.600 0.034 0.000 1.048 146 K CA 1.666 57.929 56.287 -0.040 0.000 0.928 146 K CB -0.224 32.243 32.500 -0.054 0.000 0.713 146 K HN 0.229 nan 8.250 nan 0.000 0.442 147 W N 1.747 122.878 121.300 -0.280 0.000 2.402 147 W HA -0.045 4.615 4.660 -0.001 0.000 0.286 147 W C 1.778 178.176 176.519 -0.201 0.000 1.221 147 W CA 0.715 57.871 57.345 -0.316 0.000 1.257 147 W CB -0.516 28.531 29.460 -0.688 0.000 1.120 147 W HN 0.287 nan 8.180 nan 0.000 0.551 148 E N -0.209 119.996 120.200 0.007 0.000 2.072 148 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 148 E C 2.345 178.747 176.600 -0.330 0.000 0.982 148 E CA 1.289 57.640 56.400 -0.083 0.000 0.803 148 E CB -0.382 29.270 29.700 -0.081 0.000 0.755 148 E HN 0.096 nan 8.360 nan 0.000 0.453 149 A N 1.220 123.860 122.820 -0.300 0.000 1.969 149 A HA -0.010 4.310 4.320 -0.001 0.000 0.218 149 A C 2.207 179.661 177.584 -0.217 0.000 1.169 149 A CA 1.470 53.341 52.037 -0.278 0.000 0.635 149 A CB -0.268 18.611 19.000 -0.202 0.000 0.810 149 A HN 0.251 nan 8.150 nan 0.000 0.445 150 A N -1.844 120.900 122.820 -0.127 0.000 2.307 150 A HA 0.359 4.679 4.320 -0.001 0.000 0.218 150 A C 0.569 178.169 177.584 0.026 0.000 1.228 150 A CA 0.423 52.449 52.037 -0.017 0.000 0.857 150 A CB -0.703 18.302 19.000 0.008 0.000 0.897 150 A HN 0.679 nan 8.150 nan 0.000 0.495 151 H N -2.189 116.901 119.070 0.032 0.000 2.692 151 H HA -0.149 4.407 4.556 -0.001 0.000 0.316 151 H C 1.037 176.373 175.328 0.014 0.000 1.176 151 H CA 0.401 56.471 56.048 0.038 0.000 1.142 151 H CB -2.197 27.567 29.762 0.004 0.000 1.475 151 H HN 0.205 nan 8.280 nan 0.000 0.423 152 V N -0.733 119.213 119.914 0.052 0.000 2.427 152 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 152 V C 2.520 178.659 176.094 0.076 0.000 1.051 152 V CA 2.009 64.271 62.300 -0.064 0.000 1.048 152 V CB -0.730 30.857 31.823 -0.393 0.000 0.666 152 V HN 0.808 nan 8.190 nan 0.000 0.456 153 A N 0.161 123.149 122.820 0.280 0.000 1.883 153 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 153 A C 2.118 179.691 177.584 -0.020 0.000 1.186 153 A CA 2.072 54.146 52.037 0.063 0.000 0.624 153 A CB -0.518 18.437 19.000 -0.075 0.000 0.822 153 A HN 0.559 nan 8.150 nan 0.000 0.444 154 E N 0.026 120.247 120.200 0.035 0.000 2.118 154 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 154 E C 2.256 178.841 176.600 -0.025 0.000 0.992 154 E CA 1.649 58.053 56.400 0.006 0.000 0.804 154 E CB -0.231 29.494 29.700 0.043 0.000 0.741 154 E HN 0.757 nan 8.360 nan 0.000 0.458 155 Q N -0.108 119.672 119.800 -0.033 0.000 2.083 155 Q HA -0.060 4.280 4.340 -0.001 0.000 0.198 155 Q C 2.328 178.282 176.000 -0.077 0.000 0.969 155 Q CA 0.860 56.623 55.803 -0.066 0.000 0.838 155 Q CB -0.090 28.584 28.738 -0.106 0.000 0.900 155 Q HN 0.306 nan 8.270 nan 0.000 0.436 156 L N 0.359 121.511 121.223 -0.119 0.000 2.046 156 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 156 L C 2.717 179.584 176.870 -0.005 0.000 1.077 156 L CA 1.190 55.964 54.840 -0.111 0.000 0.747 156 L CB -0.400 41.533 42.059 -0.211 0.000 0.896 156 L HN 0.194 nan 8.230 nan 0.000 0.432 157 R N 0.300 120.766 120.500 -0.058 0.000 2.083 157 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 157 R C 2.323 178.569 176.300 -0.091 0.000 1.137 157 R CA 1.594 57.642 56.100 -0.088 0.000 0.951 157 R CB -0.285 29.946 30.300 -0.114 0.000 0.851 157 R HN 0.346 nan 8.270 nan 0.000 0.434 158 A N 0.089 122.878 122.820 -0.051 0.000 1.908 158 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 158 A C 2.038 179.624 177.584 0.002 0.000 1.181 158 A CA 1.524 53.537 52.037 -0.041 0.000 0.627 158 A CB -0.906 18.083 19.000 -0.019 0.000 0.818 158 A HN 0.674 nan 8.150 nan 0.000 0.445 159 Y N 0.393 120.650 120.300 -0.072 0.000 2.163 159 Y HA -0.117 4.432 4.550 -0.000 0.000 0.288 159 Y C 1.933 177.843 175.900 0.016 0.000 1.136 159 Y CA 1.843 59.926 58.100 -0.029 0.000 1.147 159 Y CB -0.357 38.064 38.460 -0.065 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.509 160 L N 0.217 121.435 121.223 -0.008 0.000 2.046 160 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 160 L C 2.243 179.037 176.870 -0.128 0.000 1.077 160 L CA 1.930 56.756 54.840 -0.024 0.000 0.747 160 L CB -0.495 41.665 42.059 0.168 0.000 0.896 160 L HN 0.311 nan 8.230 nan 0.000 0.432 161 E N -0.726 119.263 120.200 -0.352 0.000 2.299 161 E HA -0.019 4.330 4.350 -0.001 0.000 0.193 161 E C 1.751 178.217 176.600 -0.224 0.000 0.998 161 E CA 0.580 56.647 56.400 -0.555 0.000 0.851 161 E CB 0.166 29.462 29.700 -0.674 0.000 0.795 161 E HN 0.546 nan 8.360 nan 0.000 0.492 162 G N 0.544 109.252 108.800 -0.152 0.000 2.529 162 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.220 162 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.220 162 G C 1.395 176.266 174.900 -0.048 0.000 1.976 162 G CA 0.420 45.474 45.100 -0.076 0.000 0.789 162 G HN 0.030 nan 8.290 nan 0.000 0.695 163 T N 0.644 115.181 114.554 -0.028 0.000 2.620 163 T HA -0.300 4.050 4.350 -0.001 0.000 0.267 163 T C 2.298 177.008 174.700 0.016 0.000 1.044 163 T CA 1.748 63.891 62.100 0.072 0.000 1.161 163 T CB -0.811 68.126 68.868 0.115 0.000 0.862 163 T HN 0.374 nan 8.240 nan 0.000 0.438 164 c N 1.848 120.225 118.600 -0.371 0.000 2.413 164 c HA -0.090 4.479 4.570 -0.001 0.000 0.277 164 c C 2.952 177.039 174.090 -0.004 0.000 1.228 164 c CA 1.274 57.451 56.329 -0.253 0.000 1.731 164 c CB -1.357 40.916 42.510 -0.395 0.000 2.042 164 c HN 0.563 nan 8.230 nan 0.000 0.468 165 V N -0.567 119.349 119.914 0.003 0.000 2.515 165 V HA -0.122 3.997 4.120 -0.001 0.000 0.250 165 V C 2.160 178.216 176.094 -0.063 0.000 1.058 165 V CA 2.346 64.655 62.300 0.015 0.000 1.064 165 V CB -1.179 30.705 31.823 0.102 0.000 0.675 165 V HN 0.615 nan 8.190 nan 0.000 0.461 166 E N -0.184 119.988 120.200 -0.046 0.000 2.077 166 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 166 E C 1.848 178.269 176.600 -0.298 0.000 0.989 166 E CA 1.992 58.307 56.400 -0.141 0.000 0.800 166 E CB -0.274 29.359 29.700 -0.112 0.000 0.746 166 E HN 0.782 nan 8.360 nan 0.000 0.452 167 W N 0.431 121.570 121.300 -0.269 0.000 2.476 167 W HA -0.018 4.642 4.660 -0.000 0.000 0.281 167 W C 2.049 178.093 176.519 -0.792 0.000 1.230 167 W CA 0.106 57.136 57.345 -0.523 0.000 1.287 167 W CB -0.380 28.839 29.460 -0.402 0.000 1.108 167 W HN 0.120 nan 8.180 nan 0.000 0.567 168 L N 1.197 122.267 121.223 -0.255 0.000 2.046 168 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 168 L C 2.282 178.865 176.870 -0.477 0.000 1.077 168 L CA 1.923 56.611 54.840 -0.253 0.000 0.747 168 L CB -0.748 41.230 42.059 -0.135 0.000 0.896 168 L HN -0.075 nan 8.230 nan 0.000 0.432 169 R N -0.702 119.484 120.500 -0.524 0.000 2.081 169 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 169 R C 2.450 178.452 176.300 -0.496 0.000 1.131 169 R CA 1.557 57.226 56.100 -0.718 0.000 0.960 169 R CB -0.539 29.510 30.300 -0.418 0.000 0.856 169 R HN 0.421 nan 8.270 nan 0.000 0.436 170 R N 0.338 120.571 120.500 -0.446 0.000 2.081 170 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 170 R C 1.748 177.902 176.300 -0.243 0.000 1.131 170 R CA 1.598 57.477 56.100 -0.369 0.000 0.960 170 R CB -0.207 29.752 30.300 -0.569 0.000 0.856 170 R HN 0.199 nan 8.270 nan 0.000 0.436 171 Y N 0.983 121.118 120.300 -0.275 0.000 2.200 171 Y HA -0.127 4.423 4.550 -0.001 0.000 0.290 171 Y C 2.251 177.750 175.900 -0.668 0.000 1.137 171 Y CA 0.747 58.583 58.100 -0.440 0.000 1.163 171 Y CB -0.734 37.409 38.460 -0.527 0.000 0.988 171 Y HN 0.027 nan 8.280 nan 0.000 0.518 172 L N -0.368 120.581 121.223 -0.457 0.000 2.079 172 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 172 L C 2.488 179.227 176.870 -0.218 0.000 1.081 172 L CA 1.794 56.344 54.840 -0.483 0.000 0.752 172 L CB -0.389 41.237 42.059 -0.722 0.000 0.896 172 L HN 0.149 nan 8.230 nan 0.000 0.433 173 E N 0.479 120.623 120.200 -0.093 0.000 2.028 173 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 173 E C 1.941 178.519 176.600 -0.037 0.000 0.984 173 E CA 1.264 57.686 56.400 0.037 0.000 0.800 173 E CB -0.061 29.696 29.700 0.095 0.000 0.758 173 E HN 0.283 nan 8.360 nan 0.000 0.448 174 N N -0.153 118.515 118.700 -0.053 0.000 2.149 174 N HA -0.092 4.648 4.740 -0.001 0.000 0.188 174 N C 1.362 176.860 175.510 -0.021 0.000 1.019 174 N CA 1.492 54.548 53.050 0.012 0.000 0.857 174 N CB -0.526 38.030 38.487 0.115 0.000 0.997 174 N HN 0.279 nan 8.380 nan 0.000 0.426 175 G N 0.815 109.453 108.800 -0.269 0.000 3.448 175 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.261 175 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.261 175 G C 1.231 175.948 174.900 -0.306 0.000 1.173 175 G CA -0.097 44.731 45.100 -0.452 0.000 0.835 175 G HN 0.413 nan 8.290 nan 0.000 0.534 176 K N 0.445 120.751 120.400 -0.156 0.000 2.127 176 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 176 K C 1.589 178.171 176.600 -0.030 0.000 1.047 176 K CA 1.433 57.679 56.287 -0.070 0.000 0.927 176 K CB -0.092 32.407 32.500 -0.003 0.000 0.716 176 K HN 0.094 nan 8.250 nan 0.000 0.450 177 E N 0.503 120.696 120.200 -0.012 0.000 2.267 177 E HA -0.132 4.218 4.350 -0.001 0.000 0.197 177 E C 1.804 178.410 176.600 0.011 0.000 0.998 177 E CA 1.886 58.296 56.400 0.015 0.000 0.830 177 E CB 0.024 29.742 29.700 0.031 0.000 0.751 177 E HN 0.793 nan 8.360 nan 0.000 0.491 178 T N -3.704 110.839 114.554 -0.019 0.000 2.958 178 T HA 0.229 4.579 4.350 -0.001 0.000 0.256 178 T C 1.914 176.553 174.700 -0.103 0.000 0.983 178 T CA -0.253 61.817 62.100 -0.049 0.000 0.924 178 T CB -0.137 68.743 68.868 0.019 0.000 1.136 178 T HN -0.011 nan 8.240 nan 0.000 0.506 179 L N 0.115 121.278 121.223 -0.100 0.000 2.357 179 L HA 0.324 4.664 4.340 -0.001 0.000 0.211 179 L C 2.589 179.535 176.870 0.128 0.000 1.075 179 L CA 0.577 55.401 54.840 -0.027 0.000 0.830 179 L CB -0.186 41.704 42.059 -0.283 0.000 0.996 179 L HN 0.190 nan 8.230 nan 0.000 0.467 180 Q N -0.228 119.616 119.800 0.072 0.000 2.356 180 Q HA 0.159 4.499 4.340 -0.001 0.000 0.205 180 Q C 0.280 176.387 176.000 0.178 0.000 0.901 180 Q CA -0.024 55.877 55.803 0.163 0.000 0.938 180 Q CB 0.831 29.643 28.738 0.123 0.000 1.081 180 Q HN 0.381 nan 8.270 nan 0.000 0.517 181 R N 0.953 121.548 120.500 0.158 0.000 2.596 181 R HA 0.354 4.693 4.340 -0.001 0.000 0.267 181 R C 0.081 176.530 176.300 0.248 0.000 1.026 181 R CA -0.021 56.174 56.100 0.158 0.000 1.087 181 R CB 1.182 31.546 30.300 0.107 0.000 1.132 181 R HN 0.002 nan 8.270 nan 0.000 0.531 182 T N -2.087 112.610 114.554 0.239 0.000 2.932 182 T HA 0.427 4.777 4.350 -0.001 0.000 0.289 182 T C -0.817 174.059 174.700 0.294 0.000 1.039 182 T CA -0.984 61.312 62.100 0.328 0.000 1.024 182 T CB 1.867 70.906 68.868 0.286 0.000 1.090 182 T HN 0.317 nan 8.240 nan 0.000 0.496 183 D N 0.761 121.380 120.400 0.365 0.000 2.505 183 D HA 0.597 5.236 4.640 -0.001 0.000 0.250 183 D C -0.269 176.166 176.300 0.225 0.000 1.164 183 D CA -0.175 53.986 54.000 0.268 0.000 0.870 183 D CB 1.418 42.391 40.800 0.288 0.000 1.160 183 D HN 0.935 nan 8.370 nan 0.000 0.549 184 A N 3.695 126.603 122.820 0.146 0.000 2.407 184 A HA 0.492 4.812 4.320 -0.001 0.000 0.248 184 A C -2.131 175.468 177.584 0.025 0.000 1.082 184 A CA -0.967 51.102 52.037 0.054 0.000 0.785 184 A CB 0.023 19.071 19.000 0.080 0.000 1.020 184 A HN 0.378 nan 8.150 nan 0.000 0.489 185 P HA 0.189 nan 4.420 nan 0.000 0.276 185 P C -1.012 176.345 177.300 0.096 0.000 1.230 185 P CA -0.076 63.056 63.100 0.053 0.000 0.776 185 P CB 0.665 32.257 31.700 -0.181 0.000 0.888 186 K N 1.918 122.418 120.400 0.167 0.000 2.248 186 K HA 0.366 4.685 4.320 -0.001 0.000 0.281 186 K C 0.621 177.346 176.600 0.208 0.000 1.054 186 K CA -0.330 56.048 56.287 0.151 0.000 0.903 186 K CB 0.768 33.350 32.500 0.137 0.000 1.077 186 K HN 0.503 nan 8.250 nan 0.000 0.474 187 T N 0.106 114.768 114.554 0.180 0.000 2.940 187 T HA 0.521 4.870 4.350 -0.001 0.000 0.288 187 T C -0.454 174.417 174.700 0.286 0.000 1.033 187 T CA -0.836 61.389 62.100 0.209 0.000 1.033 187 T CB 1.499 70.427 68.868 0.099 0.000 1.079 187 T HN 0.810 nan 8.240 nan 0.000 0.496 188 H N 0.442 119.627 119.070 0.191 0.000 2.950 188 H HA 0.508 5.063 4.556 -0.001 0.000 0.307 188 H C -2.054 173.462 175.328 0.314 0.000 1.403 188 H CA -1.148 55.015 56.048 0.191 0.000 1.145 188 H CB 1.451 31.289 29.762 0.126 0.000 1.844 188 H HN 0.836 nan 8.280 nan 0.000 0.515 189 M N 2.124 121.920 119.600 0.327 0.000 2.464 189 M HA 0.426 4.906 4.480 -0.001 0.000 0.308 189 M C -1.082 175.533 176.300 0.525 0.000 1.127 189 M CA -0.467 55.059 55.300 0.376 0.000 0.913 189 M CB 2.290 35.158 32.600 0.446 0.000 1.689 189 M HN 0.914 nan 8.290 nan 0.000 0.445 190 T N -0.550 114.245 114.554 0.402 0.000 2.908 190 T HA 0.510 4.860 4.350 -0.001 0.000 0.290 190 T C -1.054 173.577 174.700 -0.114 0.000 1.034 190 T CA -0.686 61.567 62.100 0.255 0.000 1.010 190 T CB 1.583 70.645 68.868 0.324 0.000 1.068 190 T HN 0.750 nan 8.240 nan 0.000 0.481 191 H N 1.225 119.940 119.070 -0.591 0.000 2.529 191 H HA 0.367 4.923 4.556 -0.001 0.000 0.348 191 H C -1.223 173.695 175.328 -0.682 0.000 1.079 191 H CA -0.544 55.019 56.048 -0.807 0.000 1.198 191 H CB 1.145 30.010 29.762 -1.493 0.000 1.521 191 H HN 0.788 nan 8.280 nan 0.000 0.514 192 H N 3.132 121.934 119.070 -0.448 0.000 2.823 192 H HA 0.321 4.877 4.556 -0.001 0.000 0.332 192 H C -0.479 174.673 175.328 -0.293 0.000 0.980 192 H CA -0.689 55.229 56.048 -0.216 0.000 1.286 192 H CB 1.615 31.264 29.762 -0.189 0.000 1.541 192 H HN 0.686 nan 8.280 nan 0.000 0.521 193 A N 3.168 125.979 122.820 -0.015 0.000 2.451 193 A HA 0.204 4.523 4.320 -0.001 0.000 0.266 193 A C 1.140 178.696 177.584 -0.046 0.000 1.119 193 A CA -0.314 51.708 52.037 -0.025 0.000 0.786 193 A CB 0.245 19.275 19.000 0.050 0.000 1.061 193 A HN 0.578 nan 8.150 nan 0.000 0.503 194 V N 2.481 122.345 119.914 -0.084 0.000 2.788 194 V HA 0.049 4.169 4.120 -0.001 0.000 0.251 194 V C 1.257 177.319 176.094 -0.054 0.000 1.068 194 V CA 1.906 64.163 62.300 -0.071 0.000 1.090 194 V CB -1.021 30.748 31.823 -0.090 0.000 0.710 194 V HN 1.213 nan 8.190 nan 0.000 0.467 195 S N -2.419 113.243 115.700 -0.062 0.000 2.682 195 S HA 0.169 4.638 4.470 -0.001 0.000 0.280 195 S C -0.109 174.410 174.600 -0.135 0.000 1.207 195 S CA -0.123 58.024 58.200 -0.088 0.000 0.987 195 S CB 0.770 63.921 63.200 -0.081 0.000 1.263 195 S HN -0.015 nan 8.310 nan 0.000 0.494 196 D N 0.132 120.366 120.400 -0.277 0.000 2.317 196 D HA 0.182 4.822 4.640 -0.001 0.000 0.211 196 D C 1.257 177.374 176.300 -0.306 0.000 0.966 196 D CA 1.142 54.948 54.000 -0.324 0.000 0.876 196 D CB -0.255 40.283 40.800 -0.437 0.000 0.927 196 D HN 0.655 nan 8.370 nan 0.000 0.519 197 H N -0.848 118.216 119.070 -0.010 0.000 2.639 197 H HA 0.321 4.877 4.556 -0.001 0.000 0.267 197 H C 0.240 175.550 175.328 -0.030 0.000 0.958 197 H CA 0.136 56.176 56.048 -0.014 0.000 1.221 197 H CB 1.089 30.842 29.762 -0.015 0.000 1.446 197 H HN -0.029 nan 8.280 nan 0.000 0.512 198 E N 0.141 120.363 120.200 0.037 0.000 2.393 198 E HA 0.721 5.071 4.350 -0.001 0.000 0.273 198 E C -1.269 175.268 176.600 -0.104 0.000 0.918 198 E CA -1.048 55.330 56.400 -0.037 0.000 0.773 198 E CB 2.878 32.550 29.700 -0.046 0.000 1.275 198 E HN 0.195 nan 8.360 nan 0.000 0.451 199 A N 0.847 123.550 122.820 -0.195 0.000 2.539 199 A HA 0.687 5.007 4.320 -0.001 0.000 0.296 199 A C -1.001 176.327 177.584 -0.427 0.000 1.073 199 A CA -0.626 51.208 52.037 -0.339 0.000 0.700 199 A CB 2.017 20.754 19.000 -0.438 0.000 1.296 199 A HN 0.399 nan 8.150 nan 0.000 0.405 200 T N 2.055 116.332 114.554 -0.461 0.000 2.771 200 T HA 0.557 4.906 4.350 -0.001 0.000 0.281 200 T C -0.515 173.914 174.700 -0.451 0.000 0.982 200 T CA -0.051 61.809 62.100 -0.399 0.000 0.978 200 T CB 0.279 68.984 68.868 -0.273 0.000 0.930 200 T HN 0.422 nan 8.240 nan 0.000 0.447 201 L N 3.709 124.657 121.223 -0.458 0.000 2.296 201 L HA 0.607 4.947 4.340 -0.001 0.000 0.286 201 L C 0.342 177.201 176.870 -0.018 0.000 1.023 201 L CA -0.775 53.882 54.840 -0.305 0.000 0.812 201 L CB 1.429 43.252 42.059 -0.395 0.000 1.223 201 L HN 0.389 nan 8.230 nan 0.000 0.421 202 R N 2.750 123.321 120.500 0.119 0.000 2.480 202 R HA 0.435 4.775 4.340 -0.001 0.000 0.306 202 R C -1.328 175.066 176.300 0.158 0.000 0.958 202 R CA -0.451 55.705 56.100 0.093 0.000 0.861 202 R CB 1.684 31.835 30.300 -0.247 0.000 1.171 202 R HN 0.698 nan 8.270 nan 0.000 0.445 203 c N 6.511 125.198 118.600 0.146 0.000 2.285 203 c HA 0.544 5.113 4.570 -0.001 0.000 0.335 203 c C -0.959 173.062 174.090 -0.115 0.000 1.267 203 c CA -0.621 55.688 56.329 -0.033 0.000 1.762 203 c CB -0.583 41.722 42.510 -0.343 0.000 2.365 203 c HN 0.875 nan 8.230 nan 0.000 0.527 204 W N 4.276 125.500 121.300 -0.126 0.000 2.469 204 W HA 0.614 5.274 4.660 -0.001 0.000 0.320 204 W C -0.021 176.512 176.519 0.024 0.000 1.086 204 W CA -0.422 56.890 57.345 -0.056 0.000 1.211 204 W CB 1.400 30.669 29.460 -0.317 0.000 1.298 204 W HN 0.895 nan 8.180 nan 0.000 0.525 205 A N 4.547 127.616 122.820 0.414 0.000 2.332 205 A HA 0.853 5.172 4.320 -0.001 0.000 0.300 205 A C -1.377 176.572 177.584 0.608 0.000 1.153 205 A CA -0.557 51.690 52.037 0.349 0.000 0.764 205 A CB 0.458 19.512 19.000 0.090 0.000 1.174 205 A HN 0.682 nan 8.150 nan 0.000 0.467 206 L N 1.265 122.795 121.223 0.512 0.000 2.333 206 L HA 0.659 4.998 4.340 -0.001 0.000 0.263 206 L C 1.020 178.074 176.870 0.308 0.000 1.014 206 L CA -0.788 54.293 54.840 0.401 0.000 0.820 206 L CB 1.978 44.211 42.059 0.290 0.000 1.352 206 L HN 0.916 nan 8.230 nan 0.000 0.421 207 S N 1.217 116.988 115.700 0.118 0.000 3.614 207 S HA -0.213 4.257 4.470 -0.001 0.000 0.360 207 S C -0.330 174.345 174.600 0.126 0.000 1.023 207 S CA 0.809 59.044 58.200 0.057 0.000 1.114 207 S CB -1.276 61.972 63.200 0.080 0.000 0.907 207 S HN 0.502 nan 8.310 nan 0.000 0.470 208 F N -0.524 119.501 119.950 0.125 0.000 2.483 208 F HA 0.855 5.382 4.527 -0.000 0.000 0.329 208 F C -0.579 175.423 175.800 0.336 0.000 1.064 208 F CA -1.488 56.563 58.000 0.085 0.000 0.986 208 F CB 0.676 39.537 39.000 -0.231 0.000 1.218 208 F HN 0.142 nan 8.300 nan 0.000 0.484 209 Y N 2.306 122.897 120.300 0.485 0.000 2.480 209 Y HA 0.468 5.018 4.550 -0.001 0.000 0.329 209 Y C -2.898 173.330 175.900 0.547 0.000 1.127 209 Y CA -2.321 56.086 58.100 0.513 0.000 1.037 209 Y CB 2.328 40.991 38.460 0.337 0.000 1.320 209 Y HN 0.528 nan 8.280 nan 0.000 0.446 210 P HA 0.152 nan 4.420 nan 0.000 0.275 210 P C -0.101 177.134 177.300 -0.108 0.000 1.270 210 P CA 0.536 63.158 63.100 -0.797 0.000 0.791 210 P CB 0.940 32.305 31.700 -0.558 0.000 1.089 211 A N -0.578 121.987 122.820 -0.424 0.000 1.969 211 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 211 A C 1.144 178.717 177.584 -0.018 0.000 1.169 211 A CA 1.076 52.842 52.037 -0.452 0.000 0.635 211 A CB -1.167 17.106 19.000 -1.211 0.000 0.810 211 A HN 0.598 nan 8.150 nan 0.000 0.445 212 E N -0.058 120.065 120.200 -0.129 0.000 2.558 212 E HA 0.296 4.646 4.350 -0.001 0.000 0.255 212 E C -0.489 176.069 176.600 -0.069 0.000 0.968 212 E CA 0.605 56.937 56.400 -0.114 0.000 0.939 212 E CB -0.113 29.484 29.700 -0.172 0.000 0.921 212 E HN 0.427 nan 8.360 nan 0.000 0.477 213 I N 2.825 123.354 120.570 -0.068 0.000 2.947 213 I HA 0.318 4.487 4.170 -0.001 0.000 0.301 213 I C -1.431 174.623 176.117 -0.104 0.000 1.453 213 I CA -0.375 60.862 61.300 -0.104 0.000 0.984 213 I CB 2.222 40.054 38.000 -0.279 0.000 1.333 213 I HN 0.452 nan 8.210 nan 0.000 0.475 214 T N 6.418 120.909 114.554 -0.106 0.000 2.881 214 T HA 0.563 4.912 4.350 -0.001 0.000 0.291 214 T C -1.149 173.497 174.700 -0.091 0.000 0.990 214 T CA -0.354 61.697 62.100 -0.083 0.000 0.976 214 T CB 1.278 70.109 68.868 -0.062 0.000 0.970 214 T HN 0.179 nan 8.240 nan 0.000 0.438 215 L N 4.300 125.467 121.223 -0.094 0.000 2.305 215 L HA 0.696 5.036 4.340 -0.001 0.000 0.284 215 L C 0.494 177.305 176.870 -0.098 0.000 1.013 215 L CA -0.256 54.509 54.840 -0.126 0.000 0.819 215 L CB 1.374 43.349 42.059 -0.139 0.000 1.227 215 L HN 0.875 nan 8.230 nan 0.000 0.417 216 T N -1.237 113.258 114.554 -0.099 0.000 2.912 216 T HA 0.605 4.955 4.350 -0.001 0.000 0.299 216 T C -0.960 173.749 174.700 0.015 0.000 1.052 216 T CA -0.752 61.349 62.100 0.002 0.000 0.996 216 T CB 0.961 69.861 68.868 0.053 0.000 1.070 216 T HN 0.307 nan 8.240 nan 0.000 0.465 217 W N 1.132 122.518 121.300 0.142 0.000 2.496 217 W HA 0.602 5.262 4.660 -0.001 0.000 0.327 217 W C 0.290 176.929 176.519 0.199 0.000 1.086 217 W CA -0.581 56.876 57.345 0.186 0.000 1.222 217 W CB 1.676 31.234 29.460 0.164 0.000 1.304 217 W HN 0.615 nan 8.180 nan 0.000 0.547 218 Q N 2.304 122.440 119.800 0.559 0.000 2.397 218 Q HA 0.493 4.833 4.340 -0.001 0.000 0.275 218 Q C -1.009 175.122 176.000 0.219 0.000 1.090 218 Q CA -1.358 54.638 55.803 0.323 0.000 0.809 218 Q CB 3.235 32.146 28.738 0.289 0.000 1.362 218 Q HN 0.408 nan 8.270 nan 0.000 0.431 219 R N 1.746 122.252 120.500 0.009 0.000 2.409 219 R HA 0.161 4.501 4.340 -0.001 0.000 0.313 219 R C -1.048 175.170 176.300 -0.136 0.000 0.953 219 R CA -0.135 55.800 56.100 -0.275 0.000 0.849 219 R CB 0.656 30.684 30.300 -0.454 0.000 1.171 219 R HN 0.651 nan 8.270 nan 0.000 0.458 220 D N 3.660 123.995 120.400 -0.108 0.000 2.708 220 D HA -0.181 4.458 4.640 -0.001 0.000 0.236 220 D C 0.598 176.897 176.300 -0.001 0.000 1.146 220 D CA 1.815 55.791 54.000 -0.041 0.000 0.662 220 D CB -0.981 39.786 40.800 -0.055 0.000 1.059 220 D HN 1.098 nan 8.370 nan 0.000 0.428 221 G N 0.277 109.101 108.800 0.039 0.000 2.153 221 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.252 221 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.252 221 G C 0.044 174.948 174.900 0.007 0.000 0.994 221 G CA 0.702 45.826 45.100 0.040 0.000 0.698 221 G HN 0.628 nan 8.290 nan 0.000 0.521 222 E N 0.765 120.972 120.200 0.013 0.000 2.176 222 E HA 0.379 4.729 4.350 -0.001 0.000 0.267 222 E C -0.540 176.081 176.600 0.035 0.000 0.893 222 E CA -0.968 55.436 56.400 0.006 0.000 0.761 222 E CB 0.739 30.436 29.700 -0.004 0.000 1.133 222 E HN 0.149 nan 8.360 nan 0.000 0.409 223 D N 3.494 123.911 120.400 0.028 0.000 2.571 223 D HA -0.062 4.577 4.640 -0.001 0.000 0.231 223 D C -0.406 175.946 176.300 0.087 0.000 1.133 223 D CA 1.000 55.038 54.000 0.064 0.000 0.862 223 D CB 0.737 41.558 40.800 0.036 0.000 1.179 223 D HN 0.403 nan 8.370 nan 0.000 0.474 224 Q N 1.057 120.946 119.800 0.148 0.000 2.310 224 Q HA 0.247 4.587 4.340 -0.001 0.000 0.270 224 Q C 0.078 176.166 176.000 0.147 0.000 1.025 224 Q CA -0.401 55.488 55.803 0.144 0.000 0.772 224 Q CB 2.126 30.983 28.738 0.197 0.000 1.253 224 Q HN 0.383 nan 8.270 nan 0.000 0.450 225 T N 0.600 115.209 114.554 0.092 0.000 3.056 225 T HA 0.007 4.357 4.350 -0.001 0.000 0.243 225 T C 0.504 175.235 174.700 0.050 0.000 0.995 225 T CA 0.139 62.284 62.100 0.075 0.000 1.091 225 T CB 0.391 69.288 68.868 0.049 0.000 0.990 225 T HN 0.475 nan 8.240 nan 0.000 0.464 226 Q N 1.830 121.653 119.800 0.038 0.000 2.330 226 Q HA -0.007 4.333 4.340 -0.001 0.000 0.279 226 Q C -0.497 175.503 176.000 0.001 0.000 1.024 226 Q CA 0.423 56.237 55.803 0.019 0.000 0.900 226 Q CB 0.189 28.938 28.738 0.018 0.000 1.221 226 Q HN 0.218 nan 8.270 nan 0.000 0.396 227 D N 1.310 121.699 120.400 -0.018 0.000 3.012 227 D HA -0.158 4.481 4.640 -0.001 0.000 0.222 227 D C -0.539 175.710 176.300 -0.085 0.000 1.167 227 D CA 1.613 55.581 54.000 -0.053 0.000 0.854 227 D CB -1.678 39.081 40.800 -0.068 0.000 1.107 227 D HN 0.723 nan 8.370 nan 0.000 0.421 228 T N -2.649 111.881 114.554 -0.039 0.000 2.940 228 T HA 0.662 5.012 4.350 -0.001 0.000 0.288 228 T C -0.354 174.367 174.700 0.035 0.000 1.033 228 T CA -0.791 61.297 62.100 -0.019 0.000 1.033 228 T CB 3.404 72.315 68.868 0.072 0.000 1.079 228 T HN 0.135 nan 8.240 nan 0.000 0.496 229 E N 0.875 121.130 120.200 0.091 0.000 2.292 229 E HA 0.549 4.898 4.350 -0.001 0.000 0.272 229 E C -2.114 174.514 176.600 0.046 0.000 0.881 229 E CA -0.979 55.466 56.400 0.075 0.000 0.754 229 E CB 1.992 31.767 29.700 0.125 0.000 1.201 229 E HN 0.569 nan 8.360 nan 0.000 0.425 230 L N 5.870 127.032 121.223 -0.102 0.000 2.372 230 L HA 0.394 4.734 4.340 -0.001 0.000 0.274 230 L C -0.852 175.773 176.870 -0.408 0.000 0.988 230 L CA -0.739 53.967 54.840 -0.223 0.000 0.833 230 L CB 1.528 43.526 42.059 -0.101 0.000 1.236 230 L HN 0.450 nan 8.230 nan 0.000 0.410 231 V N 1.379 120.825 119.914 -0.780 0.000 3.083 231 V HA 0.478 4.597 4.120 -0.001 0.000 0.306 231 V C 0.381 176.240 176.094 -0.393 0.000 1.077 231 V CA -0.778 61.113 62.300 -0.682 0.000 1.073 231 V CB 1.087 32.289 31.823 -1.035 0.000 1.081 231 V HN 0.903 nan 8.190 nan 0.000 0.474 232 E N 1.044 121.090 120.200 -0.256 0.000 2.392 232 E HA 0.131 4.481 4.350 -0.001 0.000 0.264 232 E C -0.122 176.416 176.600 -0.103 0.000 1.024 232 E CA -0.342 55.971 56.400 -0.146 0.000 0.903 232 E CB 0.657 30.298 29.700 -0.099 0.000 0.963 232 E HN 0.884 nan 8.360 nan 0.000 0.432 233 T N 4.807 119.335 114.554 -0.042 0.000 2.940 233 T HA 0.089 4.439 4.350 -0.001 0.000 0.309 233 T C 0.066 174.823 174.700 0.094 0.000 1.056 233 T CA 0.181 62.314 62.100 0.056 0.000 1.137 233 T CB 0.199 69.105 68.868 0.063 0.000 0.976 233 T HN 0.466 nan 8.240 nan 0.000 0.547 234 R N 2.985 123.589 120.500 0.173 0.000 2.795 234 R HA 0.573 4.913 4.340 -0.001 0.000 0.275 234 R C -3.277 173.157 176.300 0.224 0.000 0.981 234 R CA -2.442 53.766 56.100 0.180 0.000 0.917 234 R CB 1.513 31.874 30.300 0.101 0.000 1.202 234 R HN 0.283 nan 8.270 nan 0.000 0.469 235 P HA 0.091 nan 4.420 nan 0.000 0.281 235 P C -0.047 177.151 177.300 -0.169 0.000 1.252 235 P CA -0.138 62.848 63.100 -0.189 0.000 0.778 235 P CB 1.734 33.369 31.700 -0.109 0.000 0.895 236 A N 3.301 125.956 122.820 -0.275 0.000 2.067 236 A HA 0.281 4.601 4.320 -0.001 0.000 0.217 236 A C 1.677 179.185 177.584 -0.126 0.000 1.156 236 A CA 1.390 53.339 52.037 -0.147 0.000 0.683 236 A CB -1.168 17.741 19.000 -0.151 0.000 0.808 236 A HN 0.692 nan 8.150 nan 0.000 0.455 237 G N -0.168 108.527 108.800 -0.175 0.000 2.201 237 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.212 237 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.212 237 G C 0.282 175.112 174.900 -0.116 0.000 0.994 237 G CA 0.771 45.799 45.100 -0.120 0.000 0.644 237 G HN 0.816 nan 8.290 nan 0.000 0.508 238 D N -0.475 119.842 120.400 -0.138 0.000 2.440 238 D HA 0.462 5.102 4.640 -0.001 0.000 0.216 238 D C 1.645 177.872 176.300 -0.121 0.000 1.150 238 D CA 0.608 54.543 54.000 -0.107 0.000 0.832 238 D CB -0.141 40.611 40.800 -0.080 0.000 0.992 238 D HN 1.545 nan 8.370 nan 0.000 0.502 239 G N -0.019 108.671 108.800 -0.182 0.000 2.238 239 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 239 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 239 G C 0.521 175.306 174.900 -0.191 0.000 0.996 239 G CA 0.254 45.262 45.100 -0.154 0.000 0.632 239 G HN 0.790 nan 8.290 nan 0.000 0.503 240 T N -1.308 113.075 114.554 -0.285 0.000 2.910 240 T HA 0.817 5.167 4.350 -0.001 0.000 0.279 240 T C -0.173 174.076 174.700 -0.750 0.000 0.989 240 T CA -0.748 61.197 62.100 -0.257 0.000 0.968 240 T CB 2.188 71.000 68.868 -0.093 0.000 1.135 240 T HN 0.383 nan 8.240 nan 0.000 0.562 241 F N -0.341 119.338 119.950 -0.451 0.000 2.631 241 F HA 0.630 5.157 4.527 -0.001 0.000 0.328 241 F C 0.361 175.614 175.800 -0.912 0.000 1.067 241 F CA -0.972 56.628 58.000 -0.668 0.000 0.969 241 F CB 2.353 40.919 39.000 -0.724 0.000 1.332 241 F HN 0.576 nan 8.300 nan 0.000 0.490 242 Q N 0.899 120.592 119.800 -0.179 0.000 2.456 242 Q HA 0.651 4.991 4.340 -0.001 0.000 0.283 242 Q C -1.498 174.715 176.000 0.355 0.000 1.084 242 Q CA -1.329 54.576 55.803 0.171 0.000 0.801 242 Q CB 3.801 32.693 28.738 0.256 0.000 1.434 242 Q HN 0.523 nan 8.270 nan 0.000 0.419 243 K N 1.320 121.996 120.400 0.460 0.000 2.598 243 K HA 0.413 4.733 4.320 -0.001 0.000 0.271 243 K C -2.053 174.627 176.600 0.133 0.000 0.947 243 K CA -0.570 55.838 56.287 0.203 0.000 0.854 243 K CB 1.760 34.395 32.500 0.225 0.000 1.401 243 K HN 0.760 nan 8.250 nan 0.000 0.415 244 W N 1.137 122.330 121.300 -0.179 0.000 3.031 244 W HA 0.830 5.490 4.660 -0.001 0.000 0.337 244 W C -1.852 174.518 176.519 -0.248 0.000 1.187 244 W CA -1.089 56.011 57.345 -0.407 0.000 1.166 244 W CB 1.398 30.203 29.460 -1.092 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.551 245 A N 1.340 124.321 122.820 0.268 0.000 2.393 245 A HA 0.871 5.190 4.320 -0.001 0.000 0.306 245 A C -1.306 176.692 177.584 0.689 0.000 1.050 245 A CA -0.533 51.712 52.037 0.347 0.000 0.724 245 A CB 1.344 20.424 19.000 0.133 0.000 1.248 245 A HN 1.236 nan 8.150 nan 0.000 0.424 246 A N 0.806 124.018 122.820 0.653 0.000 2.380 246 A HA 0.878 5.198 4.320 -0.001 0.000 0.315 246 A C -1.062 176.499 177.584 -0.037 0.000 1.101 246 A CA -0.663 51.585 52.037 0.351 0.000 0.771 246 A CB 1.738 20.839 19.000 0.169 0.000 1.287 246 A HN 2.101 nan 8.150 nan 0.000 0.436 247 V N 1.911 121.518 119.914 -0.511 0.000 2.733 247 V HA 0.551 4.671 4.120 -0.001 0.000 0.306 247 V C -1.231 174.501 176.094 -0.602 0.000 1.084 247 V CA -0.452 61.419 62.300 -0.715 0.000 0.905 247 V CB 2.031 33.036 31.823 -1.362 0.000 1.010 247 V HN 0.820 nan 8.190 nan 0.000 0.424 248 V N 7.400 127.068 119.914 -0.409 0.000 2.406 248 V HA 0.575 4.694 4.120 -0.001 0.000 0.272 248 V C 0.157 176.028 176.094 -0.372 0.000 1.043 248 V CA 0.043 62.136 62.300 -0.344 0.000 0.915 248 V CB 1.299 32.999 31.823 -0.206 0.000 0.988 248 V HN 0.924 nan 8.190 nan 0.000 0.466 249 V N 3.935 123.591 119.914 -0.430 0.000 2.960 249 V HA 0.787 4.907 4.120 -0.001 0.000 0.315 249 V C -2.877 173.114 176.094 -0.172 0.000 1.087 249 V CA -2.986 59.085 62.300 -0.382 0.000 0.982 249 V CB 2.232 33.586 31.823 -0.782 0.000 1.039 249 V HN 0.632 nan 8.190 nan 0.000 0.437 250 P HA 0.290 nan 4.420 nan 0.000 0.275 250 P C -0.239 177.076 177.300 0.025 0.000 1.227 250 P CA 0.212 63.319 63.100 0.013 0.000 0.781 250 P CB 0.608 32.339 31.700 0.052 0.000 0.906 251 S N 2.045 117.770 115.700 0.041 0.000 2.552 251 S HA 0.308 4.778 4.470 -0.001 0.000 0.289 251 S C 1.608 176.255 174.600 0.079 0.000 1.304 251 S CA 1.119 59.354 58.200 0.058 0.000 1.063 251 S CB -0.522 62.715 63.200 0.061 0.000 0.848 251 S HN 0.919 nan 8.310 nan 0.000 0.499 252 G N 2.461 111.318 108.800 0.095 0.000 2.199 252 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 252 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 252 G C 0.408 175.380 174.900 0.121 0.000 0.982 252 G CA 0.285 45.446 45.100 0.101 0.000 0.632 252 G HN 0.675 nan 8.290 nan 0.000 0.529 253 Q N -0.349 119.533 119.800 0.137 0.000 2.219 253 Q HA 0.281 4.621 4.340 -0.001 0.000 0.209 253 Q C 1.731 177.910 176.000 0.298 0.000 0.854 253 Q CA 0.283 56.203 55.803 0.195 0.000 0.960 253 Q CB 0.325 29.187 28.738 0.207 0.000 1.116 253 Q HN 0.575 nan 8.270 nan 0.000 0.500 254 E N 1.093 121.434 120.200 0.235 0.000 2.085 254 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 254 E C 1.762 178.602 176.600 0.399 0.000 0.994 254 E CA 1.104 57.669 56.400 0.274 0.000 0.801 254 E CB 0.092 29.957 29.700 0.275 0.000 0.743 254 E HN 0.200 nan 8.360 nan 0.000 0.453 255 Q N 0.148 120.141 119.800 0.320 0.000 2.364 255 Q HA -0.104 4.236 4.340 -0.001 0.000 0.209 255 Q C 1.805 177.938 176.000 0.222 0.000 0.977 255 Q CA 0.995 56.955 55.803 0.263 0.000 0.885 255 Q CB -0.131 28.713 28.738 0.177 0.000 0.941 255 Q HN 0.338 nan 8.270 nan 0.000 0.464 256 R N -0.773 119.853 120.500 0.209 0.000 2.193 256 R HA -0.016 4.323 4.340 -0.001 0.000 0.213 256 R C 0.078 176.355 176.300 -0.038 0.000 1.055 256 R CA 0.293 56.407 56.100 0.024 0.000 0.995 256 R CB 0.111 30.328 30.300 -0.139 0.000 0.893 256 R HN 0.167 nan 8.270 nan 0.000 0.459 257 Y N 0.808 121.207 120.300 0.165 0.000 2.308 257 Y HA 0.196 4.746 4.550 -0.000 0.000 0.329 257 Y C 0.685 176.798 175.900 0.355 0.000 1.111 257 Y CA -0.554 57.694 58.100 0.248 0.000 1.179 257 Y CB 1.450 40.004 38.460 0.157 0.000 1.201 257 Y HN -0.098 nan 8.280 nan 0.000 0.483 258 T N -0.709 114.157 114.554 0.520 0.000 2.893 258 T HA 0.475 4.824 4.350 -0.001 0.000 0.293 258 T C -1.058 173.662 174.700 0.034 0.000 1.027 258 T CA -0.904 61.336 62.100 0.234 0.000 0.988 258 T CB 1.171 70.067 68.868 0.047 0.000 1.043 258 T HN 0.792 nan 8.240 nan 0.000 0.461 259 c N 4.106 122.449 118.600 -0.428 0.000 2.329 259 c HA 0.620 5.190 4.570 -0.001 0.000 0.329 259 c C -0.444 173.237 174.090 -0.681 0.000 1.275 259 c CA -0.375 55.474 56.329 -0.800 0.000 1.726 259 c CB -0.723 41.146 42.510 -1.068 0.000 2.291 259 c HN 0.997 nan 8.230 nan 0.000 0.514 260 H N 4.400 123.324 119.070 -0.244 0.000 2.505 260 H HA 0.483 5.039 4.556 -0.001 0.000 0.338 260 H C -0.784 174.456 175.328 -0.148 0.000 1.057 260 H CA -0.295 55.672 56.048 -0.135 0.000 1.202 260 H CB 1.813 31.530 29.762 -0.075 0.000 1.466 260 H HN 0.507 nan 8.280 nan 0.000 0.499 261 V N 4.538 124.428 119.914 -0.040 0.000 2.384 261 V HA 0.196 4.316 4.120 -0.001 0.000 0.287 261 V C -0.155 175.924 176.094 -0.025 0.000 1.020 261 V CA -0.708 61.552 62.300 -0.066 0.000 0.850 261 V CB 1.621 33.389 31.823 -0.091 0.000 0.987 261 V HN 0.712 nan 8.190 nan 0.000 0.436 262 Q N 4.225 124.005 119.800 -0.033 0.000 2.316 262 Q HA 0.629 4.968 4.340 -0.001 0.000 0.264 262 Q C -0.947 175.053 176.000 -0.000 0.000 0.987 262 Q CA -0.571 55.223 55.803 -0.015 0.000 0.852 262 Q CB 2.482 31.201 28.738 -0.031 0.000 1.287 262 Q HN 0.792 nan 8.270 nan 0.000 0.448 263 H N 1.158 120.172 119.070 -0.094 0.000 3.112 263 H HA 0.068 4.623 4.556 -0.001 0.000 0.347 263 H C -0.367 174.936 175.328 -0.041 0.000 1.188 263 H CA -0.201 55.787 56.048 -0.101 0.000 1.240 263 H CB 1.626 31.295 29.762 -0.154 0.000 1.920 263 H HN 0.770 nan 8.280 nan 0.000 0.535 264 E N 2.082 122.041 120.200 -0.401 0.000 2.331 264 E HA -0.078 4.271 4.350 -0.001 0.000 0.199 264 E C 1.560 178.195 176.600 0.058 0.000 1.008 264 E CA 1.044 57.350 56.400 -0.156 0.000 0.843 264 E CB 0.153 29.730 29.700 -0.205 0.000 0.761 264 E HN 0.653 nan 8.360 nan 0.000 0.507 265 G N 0.390 109.393 108.800 0.338 0.000 3.088 265 G HA2 0.118 4.078 3.960 -0.001 0.000 0.212 265 G HA3 0.118 4.078 3.960 -0.001 0.000 0.212 265 G C 0.242 175.262 174.900 0.199 0.000 1.173 265 G CA -0.153 45.144 45.100 0.328 0.000 0.779 265 G HN -0.001 nan 8.290 nan 0.000 0.540 266 L N -0.004 121.313 121.223 0.158 0.000 2.322 266 L HA 0.341 4.681 4.340 -0.001 0.000 0.281 266 L C -1.429 175.478 176.870 0.062 0.000 1.014 266 L CA -1.968 52.928 54.840 0.094 0.000 0.815 266 L CB 2.405 44.511 42.059 0.079 0.000 1.247 266 L HN -0.133 nan 8.230 nan 0.000 0.421 267 P HA -0.125 nan 4.420 nan 0.000 0.216 267 P C -0.714 176.603 177.300 0.028 0.000 1.150 267 P CA 1.307 64.429 63.100 0.036 0.000 0.837 267 P CB 0.152 31.872 31.700 0.033 0.000 0.786 268 K N -3.020 117.398 120.400 0.030 0.000 2.551 268 K HA 0.487 4.806 4.320 -0.001 0.000 0.269 268 K C -3.308 173.309 176.600 0.030 0.000 0.949 268 K CA -2.364 53.938 56.287 0.025 0.000 0.849 268 K CB 0.546 33.059 32.500 0.023 0.000 1.411 268 K HN -0.353 nan 8.250 nan 0.000 0.432 269 P HA 0.008 nan 4.420 nan 0.000 0.266 269 P C -0.746 176.578 177.300 0.039 0.000 1.186 269 P CA 0.041 63.161 63.100 0.035 0.000 0.767 269 P CB 0.385 32.110 31.700 0.041 0.000 0.820 270 L N 1.725 122.963 121.223 0.026 0.000 2.334 270 L HA 0.521 4.860 4.340 -0.001 0.000 0.272 270 L C 0.353 177.210 176.870 -0.021 0.000 1.020 270 L CA -0.321 54.523 54.840 0.007 0.000 0.812 270 L CB 1.715 43.770 42.059 -0.008 0.000 1.264 270 L HN 0.280 nan 8.230 nan 0.000 0.439 271 T N 2.979 117.504 114.554 -0.048 0.000 2.841 271 T HA 0.657 5.006 4.350 -0.001 0.000 0.285 271 T C -0.778 173.846 174.700 -0.128 0.000 0.991 271 T CA -0.441 61.560 62.100 -0.165 0.000 0.966 271 T CB 1.552 70.375 68.868 -0.075 0.000 0.962 271 T HN 0.097 nan 8.240 nan 0.000 0.438 272 L N 2.696 123.810 121.223 -0.181 0.000 2.362 272 L HA 0.714 5.054 4.340 -0.001 0.000 0.271 272 L C 0.070 176.944 176.870 0.005 0.000 1.002 272 L CA -0.649 54.156 54.840 -0.058 0.000 0.818 272 L CB 1.917 43.955 42.059 -0.035 0.000 1.298 272 L HN 0.446 nan 8.230 nan 0.000 0.420 273 R N 1.315 121.875 120.500 0.099 0.000 2.744 273 R HA 0.298 4.638 4.340 -0.001 0.000 0.279 273 R C -1.403 175.062 176.300 0.274 0.000 0.977 273 R CA -0.725 55.495 56.100 0.201 0.000 0.906 273 R CB 1.712 32.097 30.300 0.141 0.000 1.197 273 R HN 0.780 nan 8.270 nan 0.000 0.463 274 W N 5.680 127.082 121.300 0.170 0.000 2.308 274 W HA 0.031 4.690 4.660 -0.001 0.000 0.324 274 W C -0.306 176.273 176.519 0.099 0.000 1.387 274 W CA 0.609 58.045 57.345 0.151 0.000 1.250 274 W CB 0.380 29.950 29.460 0.183 0.000 1.257 274 W HN 0.786 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.775 120.200 -0.709 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.032 56.400 -0.613 0.000 0.976 275 E CB 0.000 29.175 29.700 -0.874 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440