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 3pkq_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRKGIILAGG SGTRLYPVTM AVSKQLLPIY DKPMIYYPLS TLMLAGIRDI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS QWGLNLQYKV DPSPDGLAQA FIIGEEFIGH DATA SEQUENCE DDCALVLGDN IFYGHDLPKL MEAAVNKESG ATVFAYHVND PERYGVVEFD DATA SEQUENCE XXXTAVSLEE KPLQPKSNYA VTGLYFYDNS VVEMAKNLKP SARGELEITD DATA SEQUENCE INRIYMEQGR LSVAMMGRGY AWLDTGTHQS LIEASNFIAT IEERQGLKVS DATA SEQUENCE CPEEIAFRKN FINAQQVIEL AGPLSKNDYG KYLLKMVK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.695 174.700 -0.008 0.000 1.109 3 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 4 R N 2.539 123.042 120.500 0.005 0.000 2.248 4 R HA 0.510 4.849 4.340 -0.001 0.000 0.337 4 R C -0.608 175.713 176.300 0.035 0.000 1.085 4 R CA 0.130 56.254 56.100 0.039 0.000 0.934 4 R CB 0.781 31.114 30.300 0.056 0.000 1.034 4 R HN 0.268 nan 8.270 nan 0.000 0.465 5 K N 0.939 121.370 120.400 0.052 0.000 2.328 5 K HA 0.625 4.945 4.320 -0.001 0.000 0.246 5 K C -0.236 176.469 176.600 0.175 0.000 0.955 5 K CA -0.831 55.511 56.287 0.092 0.000 0.817 5 K CB 2.557 35.005 32.500 -0.086 0.000 1.208 5 K HN 0.640 nan 8.250 nan 0.000 0.432 6 G N 1.233 110.192 108.800 0.265 0.000 2.690 6 G HA2 0.665 4.624 3.960 -0.001 0.000 0.293 6 G HA3 0.665 4.624 3.960 -0.001 0.000 0.293 6 G C -1.337 173.618 174.900 0.091 0.000 1.399 6 G CA -0.644 44.538 45.100 0.138 0.000 0.890 6 G HN 0.437 nan 8.290 nan 0.000 0.485 7 I N 0.793 121.360 120.570 -0.006 0.000 2.465 7 I HA 0.418 4.588 4.170 -0.001 0.000 0.291 7 I C -0.560 175.486 176.117 -0.119 0.000 1.014 7 I CA -0.737 60.482 61.300 -0.136 0.000 1.093 7 I CB 2.263 40.172 38.000 -0.151 0.000 1.267 7 I HN 0.189 nan 8.210 nan 0.000 0.431 8 I N 6.635 127.109 120.570 -0.160 0.000 2.339 8 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 8 I C -0.424 175.613 176.117 -0.133 0.000 0.994 8 I CA -0.579 60.651 61.300 -0.117 0.000 1.191 8 I CB 1.412 39.337 38.000 -0.125 0.000 1.343 8 I HN 0.303 nan 8.210 nan 0.000 0.458 9 L N 6.487 127.664 121.223 -0.076 0.000 2.261 9 L HA 0.439 4.779 4.340 -0.001 0.000 0.289 9 L C 0.630 177.468 176.870 -0.053 0.000 1.059 9 L CA -0.074 54.726 54.840 -0.067 0.000 0.816 9 L CB 1.115 43.158 42.059 -0.026 0.000 1.191 9 L HN 0.770 nan 8.230 nan 0.000 0.431 10 A N 3.035 125.801 122.820 -0.091 0.000 2.674 10 A HA 0.579 4.899 4.320 -0.001 0.000 0.286 10 A C 0.514 178.119 177.584 0.035 0.000 0.980 10 A CA 0.030 52.007 52.037 -0.100 0.000 1.028 10 A CB 0.292 19.036 19.000 -0.428 0.000 1.199 10 A HN 0.744 nan 8.150 nan 0.000 0.499 11 G N -0.677 108.155 108.800 0.054 0.000 3.134 11 G HA2 0.710 4.670 3.960 -0.001 0.000 0.158 11 G HA3 0.710 4.670 3.960 -0.001 0.000 0.158 11 G C 0.667 175.618 174.900 0.086 0.000 1.334 11 G CA -0.173 44.986 45.100 0.098 0.000 1.001 11 G HN 1.777 nan 8.290 nan 0.000 0.600 12 G N -1.928 106.911 108.800 0.065 0.000 2.757 12 G HA2 0.070 4.030 3.960 -0.001 0.000 0.638 12 G HA3 0.070 4.030 3.960 -0.001 0.000 0.638 12 G C 0.632 175.561 174.900 0.049 0.000 1.344 12 G CA 0.427 45.556 45.100 0.047 0.000 0.855 12 G HN 1.194 nan 8.290 nan 0.000 0.537 13 S N -0.268 115.444 115.700 0.022 0.000 2.497 13 S HA 0.397 4.867 4.470 -0.001 0.000 0.221 13 S C 1.953 176.528 174.600 -0.041 0.000 1.037 13 S CA 1.471 59.681 58.200 0.015 0.000 0.920 13 S CB 0.205 63.408 63.200 0.006 0.000 0.800 13 S HN 2.623 nan 8.310 nan 0.000 0.505 14 G N 2.696 111.454 108.800 -0.069 0.000 2.366 14 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.299 14 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.299 14 G C 0.785 175.498 174.900 -0.312 0.000 1.020 14 G CA 0.907 45.941 45.100 -0.110 0.000 1.026 14 G HN 0.619 nan 8.290 nan 0.000 0.512 15 T N -2.645 111.643 114.554 -0.443 0.000 2.867 15 T HA -0.046 4.304 4.350 -0.001 0.000 0.268 15 T C 2.119 176.462 174.700 -0.596 0.000 1.057 15 T CA 1.335 62.899 62.100 -0.894 0.000 1.136 15 T CB -0.142 68.439 68.868 -0.478 0.000 0.874 15 T HN 0.504 nan 8.240 nan 0.000 0.466 16 R N 0.508 120.840 120.500 -0.280 0.000 2.211 16 R HA 0.085 4.424 4.340 -0.001 0.000 0.240 16 R C 1.830 178.084 176.300 -0.078 0.000 1.144 16 R CA 1.097 57.105 56.100 -0.154 0.000 0.992 16 R CB -0.462 29.777 30.300 -0.101 0.000 0.869 16 R HN 0.449 nan 8.270 nan 0.000 0.462 17 L N 0.098 121.284 121.223 -0.062 0.000 2.628 17 L HA 0.126 4.465 4.340 -0.001 0.000 0.229 17 L C -0.201 176.861 176.870 0.320 0.000 1.137 17 L CA -0.559 54.402 54.840 0.202 0.000 0.909 17 L CB 0.041 42.146 42.059 0.076 0.000 1.137 17 L HN 0.019 nan 8.230 nan 0.000 0.470 18 Y N 1.764 122.159 120.300 0.158 0.000 2.702 18 Y HA 0.009 4.559 4.550 -0.001 0.000 0.336 18 Y C -1.063 174.945 175.900 0.179 0.000 1.235 18 Y CA -2.308 55.860 58.100 0.114 0.000 1.492 18 Y CB -0.266 38.228 38.460 0.057 0.000 1.308 18 Y HN 0.026 nan 8.280 nan 0.000 0.589 19 P HA 0.013 nan 4.420 nan 0.000 0.262 19 P C 0.974 178.357 177.300 0.139 0.000 1.304 19 P CA 0.465 63.673 63.100 0.179 0.000 0.859 19 P CB 0.050 31.788 31.700 0.063 0.000 1.310 20 V N -1.358 118.624 119.914 0.113 0.000 2.913 20 V HA -0.059 4.061 4.120 -0.001 0.000 0.260 20 V C 1.556 177.690 176.094 0.067 0.000 1.098 20 V CA 2.166 64.481 62.300 0.025 0.000 1.121 20 V CB -2.103 29.663 31.823 -0.095 0.000 0.714 20 V HN 0.192 nan 8.190 nan 0.000 0.487 21 T N -3.908 110.752 114.554 0.176 0.000 3.092 21 T HA 0.336 4.686 4.350 -0.001 0.000 0.258 21 T C 1.438 176.285 174.700 0.244 0.000 1.031 21 T CA 0.281 62.490 62.100 0.182 0.000 0.925 21 T CB 0.107 69.066 68.868 0.152 0.000 1.036 21 T HN 0.368 nan 8.240 nan 0.000 0.544 22 M N 1.175 120.877 119.600 0.171 0.000 2.159 22 M HA 0.098 4.578 4.480 -0.001 0.000 0.263 22 M C 2.290 178.595 176.300 0.008 0.000 1.063 22 M CA 1.855 57.157 55.300 0.003 0.000 1.110 22 M CB -0.111 32.395 32.600 -0.156 0.000 1.374 22 M HN 0.511 nan 8.290 nan 0.000 0.411 23 A N -0.976 121.850 122.820 0.009 0.000 2.508 23 A HA 0.428 4.748 4.320 -0.001 0.000 0.250 23 A C 0.114 177.690 177.584 -0.014 0.000 1.208 23 A CA -0.253 51.778 52.037 -0.010 0.000 0.960 23 A CB 0.702 19.688 19.000 -0.024 0.000 1.099 23 A HN 0.164 nan 8.150 nan 0.000 0.542 24 V N 0.497 120.412 119.914 0.002 0.000 2.638 24 V HA 0.436 4.555 4.120 -0.001 0.000 0.306 24 V C 0.358 176.453 176.094 0.003 0.000 1.052 24 V CA -0.750 61.539 62.300 -0.018 0.000 0.885 24 V CB 1.638 33.449 31.823 -0.021 0.000 0.999 24 V HN 0.312 nan 8.190 nan 0.000 0.424 25 S N 3.317 119.000 115.700 -0.028 0.000 2.549 25 S HA 0.071 4.540 4.470 -0.001 0.000 0.286 25 S C 1.356 175.993 174.600 0.062 0.000 1.314 25 S CA 0.100 58.314 58.200 0.023 0.000 1.062 25 S CB 0.444 63.631 63.200 -0.021 0.000 0.865 25 S HN 0.853 nan 8.310 nan 0.000 0.498 26 K N 3.074 123.526 120.400 0.087 0.000 2.107 26 K HA -0.243 4.077 4.320 -0.001 0.000 0.211 26 K C 1.503 178.173 176.600 0.116 0.000 1.049 26 K CA 2.188 58.523 56.287 0.079 0.000 0.927 26 K CB -0.186 32.355 32.500 0.068 0.000 0.714 26 K HN 0.705 nan 8.250 nan 0.000 0.452 27 Q N 0.000 119.928 119.800 0.213 0.000 2.482 27 Q HA 0.094 4.434 4.340 -0.001 0.000 0.209 27 Q C 1.171 177.368 176.000 0.329 0.000 0.961 27 Q CA 0.405 56.383 55.803 0.291 0.000 0.945 27 Q CB 0.356 29.306 28.738 0.354 0.000 1.012 27 Q HN 0.352 nan 8.270 nan 0.000 0.515 28 L N -0.512 120.820 121.223 0.181 0.000 2.640 28 L HA 0.217 4.557 4.340 -0.001 0.000 0.230 28 L C -0.005 176.885 176.870 0.033 0.000 1.123 28 L CA -0.237 54.649 54.840 0.077 0.000 0.900 28 L CB 0.207 42.223 42.059 -0.071 0.000 1.146 28 L HN 0.161 nan 8.230 nan 0.000 0.484 29 L N 2.515 123.763 121.223 0.041 0.000 2.485 29 L HA 0.104 4.444 4.340 -0.001 0.000 0.275 29 L C -1.890 174.993 176.870 0.021 0.000 1.207 29 L CA -1.567 53.281 54.840 0.013 0.000 0.855 29 L CB -0.094 41.966 42.059 0.001 0.000 1.114 29 L HN -0.158 nan 8.230 nan 0.000 0.485 30 P HA 0.102 nan 4.420 nan 0.000 0.276 30 P C -0.746 176.582 177.300 0.045 0.000 1.230 30 P CA -0.114 62.996 63.100 0.017 0.000 0.776 30 P CB 0.851 32.546 31.700 -0.008 0.000 0.888 31 I N 5.855 126.487 120.570 0.103 0.000 2.412 31 I HA 0.118 4.288 4.170 -0.001 0.000 0.279 31 I C 0.952 177.204 176.117 0.225 0.000 1.063 31 I CA -0.342 61.002 61.300 0.073 0.000 1.193 31 I CB -1.087 36.815 38.000 -0.163 0.000 1.370 31 I HN 0.524 nan 8.210 nan 0.000 0.479 32 Y N 5.682 125.998 120.300 0.028 0.000 2.852 32 Y HA -0.443 4.107 4.550 -0.001 0.000 0.469 32 Y C 1.116 177.052 175.900 0.059 0.000 1.168 32 Y CA 2.077 60.198 58.100 0.035 0.000 2.632 32 Y CB -0.869 37.608 38.460 0.028 0.000 1.196 32 Y HN 0.680 nan 8.280 nan 0.000 0.624 33 D N 2.121 122.206 120.400 -0.526 0.000 2.340 33 D HA 0.207 4.847 4.640 -0.001 0.000 0.217 33 D C -0.284 175.957 176.300 -0.098 0.000 1.081 33 D CA 0.373 54.102 54.000 -0.451 0.000 0.842 33 D CB -0.037 40.372 40.800 -0.651 0.000 0.934 33 D HN 0.499 nan 8.370 nan 0.000 0.511 34 K N 0.586 120.983 120.400 -0.005 0.000 2.422 34 K HA 0.470 4.790 4.320 -0.001 0.000 0.251 34 K C -2.949 173.600 176.600 -0.084 0.000 0.933 34 K CA -2.209 54.011 56.287 -0.111 0.000 0.798 34 K CB 2.419 34.882 32.500 -0.061 0.000 1.238 34 K HN -0.200 nan 8.250 nan 0.000 0.428 35 P HA -0.012 nan 4.420 nan 0.000 0.265 35 P C 0.578 177.958 177.300 0.134 0.000 1.193 35 P CA 0.025 63.062 63.100 -0.104 0.000 0.765 35 P CB 0.513 32.113 31.700 -0.167 0.000 0.823 36 M N 3.774 123.502 119.600 0.213 0.000 2.146 36 M HA -0.223 4.257 4.480 -0.001 0.000 0.256 36 M C 1.572 178.117 176.300 0.409 0.000 1.075 36 M CA 1.998 57.481 55.300 0.305 0.000 1.082 36 M CB -0.420 32.280 32.600 0.167 0.000 1.355 36 M HN 0.347 nan 8.290 nan 0.000 0.402 37 I N -0.419 120.359 120.570 0.347 0.000 2.614 37 I HA -0.287 3.883 4.170 -0.001 0.000 0.258 37 I C 1.436 177.792 176.117 0.398 0.000 1.189 37 I CA 0.857 62.356 61.300 0.331 0.000 1.462 37 I CB -0.178 38.000 38.000 0.296 0.000 1.092 37 I HN 0.286 nan 8.210 nan 0.000 0.442 38 Y N 0.420 120.817 120.300 0.160 0.000 2.256 38 Y HA -0.274 4.276 4.550 -0.001 0.000 0.288 38 Y C 2.168 178.009 175.900 -0.099 0.000 1.155 38 Y CA 1.292 59.384 58.100 -0.013 0.000 1.203 38 Y CB -1.231 37.125 38.460 -0.173 0.000 0.980 38 Y HN 0.264 nan 8.280 nan 0.000 0.530 39 Y N -0.121 120.337 120.300 0.263 0.000 2.092 39 Y HA -0.133 4.416 4.550 -0.001 0.000 0.282 39 Y C 0.019 176.030 175.900 0.186 0.000 1.126 39 Y CA 1.330 59.551 58.100 0.201 0.000 1.111 39 Y CB -2.176 36.392 38.460 0.180 0.000 0.987 39 Y HN 0.050 nan 8.280 nan 0.000 0.489 40 P HA -0.156 nan 4.420 nan 0.000 0.218 40 P C 1.819 179.208 177.300 0.147 0.000 1.149 40 P CA 1.205 64.454 63.100 0.247 0.000 0.817 40 P CB -0.016 31.806 31.700 0.204 0.000 0.785 41 L N 0.409 121.710 121.223 0.129 0.000 2.017 41 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 41 L C 2.357 179.252 176.870 0.042 0.000 1.073 41 L CA 2.090 56.975 54.840 0.076 0.000 0.745 41 L CB -1.507 40.608 42.059 0.092 0.000 0.894 41 L HN -0.147 nan 8.230 nan 0.000 0.432 42 S N -1.051 114.656 115.700 0.012 0.000 2.382 42 S HA -0.189 4.281 4.470 -0.001 0.000 0.228 42 S C 1.782 176.402 174.600 0.034 0.000 1.027 42 S CA 1.619 59.806 58.200 -0.022 0.000 0.991 42 S CB -0.610 62.553 63.200 -0.062 0.000 0.823 42 S HN 0.620 nan 8.310 nan 0.000 0.469 43 T N 3.026 117.628 114.554 0.079 0.000 2.720 43 T HA -0.030 4.320 4.350 -0.001 0.000 0.268 43 T C 1.719 176.429 174.700 0.016 0.000 1.037 43 T CA 1.039 63.169 62.100 0.050 0.000 1.144 43 T CB -0.446 68.458 68.868 0.061 0.000 0.864 43 T HN 0.273 nan 8.240 nan 0.000 0.444 44 L N 0.121 121.359 121.223 0.024 0.000 2.017 44 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 44 L C 2.719 179.643 176.870 0.089 0.000 1.073 44 L CA 1.394 56.255 54.840 0.035 0.000 0.745 44 L CB -0.575 41.497 42.059 0.022 0.000 0.894 44 L HN 0.332 nan 8.230 nan 0.000 0.432 45 M N -0.484 119.178 119.600 0.104 0.000 2.108 45 M HA -0.247 4.232 4.480 -0.001 0.000 0.261 45 M C 2.217 178.609 176.300 0.153 0.000 1.066 45 M CA 1.752 57.164 55.300 0.187 0.000 1.107 45 M CB -0.404 32.295 32.600 0.164 0.000 1.356 45 M HN 0.226 nan 8.290 nan 0.000 0.406 46 L N -0.416 120.846 121.223 0.066 0.000 2.362 46 L HA -0.089 4.251 4.340 -0.001 0.000 0.219 46 L C 2.232 179.134 176.870 0.054 0.000 1.134 46 L CA 0.449 55.304 54.840 0.027 0.000 0.807 46 L CB -0.517 41.541 42.059 -0.002 0.000 0.927 46 L HN 0.271 nan 8.230 nan 0.000 0.447 47 A N -0.803 122.075 122.820 0.097 0.000 2.345 47 A HA 0.402 4.722 4.320 -0.001 0.000 0.225 47 A C 1.655 179.324 177.584 0.140 0.000 1.243 47 A CA 0.540 52.650 52.037 0.122 0.000 0.875 47 A CB -0.197 18.939 19.000 0.227 0.000 0.929 47 A HN 0.451 nan 8.150 nan 0.000 0.502 48 G N -0.501 108.402 108.800 0.172 0.000 2.159 48 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.256 48 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.256 48 G C 0.130 175.116 174.900 0.144 0.000 0.977 48 G CA 0.301 45.526 45.100 0.209 0.000 0.652 48 G HN 0.492 nan 8.290 nan 0.000 0.531 49 I N 0.434 121.084 120.570 0.135 0.000 2.452 49 I HA 0.304 4.474 4.170 -0.001 0.000 0.287 49 I C 1.598 177.737 176.117 0.037 0.000 1.079 49 I CA -0.140 61.210 61.300 0.084 0.000 1.387 49 I CB 0.911 38.968 38.000 0.094 0.000 1.404 49 I HN 0.074 nan 8.210 nan 0.000 0.522 50 R N 3.110 123.589 120.500 -0.034 0.000 2.469 50 R HA 0.173 4.512 4.340 -0.001 0.000 0.250 50 R C -0.538 175.744 176.300 -0.029 0.000 0.909 50 R CA -0.069 55.963 56.100 -0.113 0.000 1.050 50 R CB 0.698 30.821 30.300 -0.295 0.000 1.256 50 R HN 0.595 nan 8.270 nan 0.000 0.550 51 D N 1.533 121.951 120.400 0.031 0.000 2.392 51 D HA 0.370 5.010 4.640 -0.001 0.000 0.228 51 D C -0.484 175.978 176.300 0.270 0.000 1.074 51 D CA 0.013 54.084 54.000 0.118 0.000 0.838 51 D CB 1.861 42.701 40.800 0.066 0.000 1.067 51 D HN 0.006 nan 8.370 nan 0.000 0.511 52 I N 2.377 123.056 120.570 0.181 0.000 2.499 52 I HA 0.209 4.379 4.170 -0.001 0.000 0.288 52 I C -0.793 175.133 176.117 -0.317 0.000 1.048 52 I CA -1.044 60.265 61.300 0.015 0.000 1.062 52 I CB 2.522 40.499 38.000 -0.037 0.000 1.238 52 I HN 0.071 nan 8.210 nan 0.000 0.426 53 L N 7.874 128.663 121.223 -0.723 0.000 2.272 53 L HA 0.584 4.924 4.340 -0.001 0.000 0.289 53 L C -0.868 175.674 176.870 -0.547 0.000 1.032 53 L CA 0.104 54.406 54.840 -0.898 0.000 0.810 53 L CB 0.896 42.047 42.059 -1.513 0.000 1.205 53 L HN 0.415 nan 8.230 nan 0.000 0.422 54 I N 6.742 126.997 120.570 -0.524 0.000 2.312 54 I HA 0.336 4.506 4.170 -0.001 0.000 0.290 54 I C -0.419 175.551 176.117 -0.246 0.000 1.008 54 I CA -0.313 60.749 61.300 -0.397 0.000 1.226 54 I CB 1.068 38.777 38.000 -0.484 0.000 1.371 54 I HN 0.534 nan 8.210 nan 0.000 0.468 55 I N 5.709 126.163 120.570 -0.194 0.000 2.336 55 I HA 0.378 4.548 4.170 -0.001 0.000 0.292 55 I C 0.284 176.369 176.117 -0.054 0.000 0.991 55 I CA 0.170 61.407 61.300 -0.105 0.000 1.227 55 I CB 1.643 39.571 38.000 -0.119 0.000 1.366 55 I HN 0.542 nan 8.210 nan 0.000 0.466 56 S N 3.224 118.942 115.700 0.031 0.000 2.819 56 S HA 0.558 5.028 4.470 -0.001 0.000 0.299 56 S C -0.367 174.300 174.600 0.113 0.000 1.192 56 S CA -0.469 57.791 58.200 0.101 0.000 0.847 56 S CB 1.631 64.972 63.200 0.235 0.000 1.224 56 S HN 0.709 nan 8.310 nan 0.000 0.537 57 T N 0.531 115.172 114.554 0.145 0.000 2.849 57 T HA 0.464 4.814 4.350 -0.001 0.000 0.284 57 T C -2.149 172.603 174.700 0.087 0.000 1.004 57 T CA -1.186 60.974 62.100 0.099 0.000 1.021 57 T CB 0.524 69.447 68.868 0.092 0.000 1.013 57 T HN 0.310 nan 8.240 nan 0.000 0.527 58 P HA -0.116 nan 4.420 nan 0.000 0.215 58 P C 1.691 179.008 177.300 0.028 0.000 1.153 58 P CA 1.049 64.172 63.100 0.038 0.000 0.853 58 P CB 0.053 31.769 31.700 0.026 0.000 0.788 59 Q N -0.593 119.223 119.800 0.026 0.000 2.123 59 Q HA -0.142 4.198 4.340 -0.001 0.000 0.199 59 Q C 1.192 177.183 176.000 -0.015 0.000 0.966 59 Q CA 1.367 57.172 55.803 0.004 0.000 0.845 59 Q CB -0.214 28.528 28.738 0.006 0.000 0.907 59 Q HN 0.184 nan 8.270 nan 0.000 0.439 60 D N -0.646 119.761 120.400 0.011 0.000 2.277 60 D HA -0.017 4.623 4.640 -0.001 0.000 0.209 60 D C 1.675 177.966 176.300 -0.015 0.000 0.970 60 D CA 0.810 54.775 54.000 -0.059 0.000 0.874 60 D CB 0.062 40.862 40.800 -0.000 0.000 0.982 60 D HN 0.186 nan 8.370 nan 0.000 0.504 61 T N 1.999 116.649 114.554 0.161 0.000 2.685 61 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 61 T C -0.920 173.795 174.700 0.024 0.000 1.034 61 T CA 1.361 63.599 62.100 0.229 0.000 1.149 61 T CB -1.019 67.938 68.868 0.148 0.000 0.860 61 T HN 0.170 nan 8.240 nan 0.000 0.449 62 P HA -0.017 nan 4.420 nan 0.000 0.217 62 P C 1.652 178.871 177.300 -0.135 0.000 1.150 62 P CA 0.897 63.928 63.100 -0.115 0.000 0.832 62 P CB 0.019 31.668 31.700 -0.085 0.000 0.787 63 R N -1.036 119.358 120.500 -0.177 0.000 2.073 63 R HA -0.036 4.304 4.340 -0.001 0.000 0.234 63 R C 2.322 178.479 176.300 -0.238 0.000 1.134 63 R CA 1.349 57.300 56.100 -0.248 0.000 0.952 63 R CB -1.628 28.459 30.300 -0.355 0.000 0.850 63 R HN 0.316 nan 8.270 nan 0.000 0.433 64 F N 1.673 121.624 119.950 0.002 0.000 2.120 64 F HA -0.250 4.277 4.527 -0.001 0.000 0.300 64 F C 2.697 178.494 175.800 -0.004 0.000 1.095 64 F CA 1.368 59.409 58.000 0.069 0.000 1.249 64 F CB -0.350 38.767 39.000 0.194 0.000 0.995 64 F HN 0.124 nan 8.300 nan 0.000 0.480 65 Q N -0.124 119.623 119.800 -0.089 0.000 2.084 65 Q HA -0.275 4.064 4.340 -0.001 0.000 0.202 65 Q C 2.254 178.196 176.000 -0.097 0.000 0.978 65 Q CA 1.619 57.250 55.803 -0.287 0.000 0.844 65 Q CB -0.401 28.024 28.738 -0.521 0.000 0.898 65 Q HN 0.536 nan 8.270 nan 0.000 0.426 66 Q N 0.607 120.358 119.800 -0.082 0.000 2.124 66 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 66 Q C 2.042 178.032 176.000 -0.017 0.000 0.977 66 Q CA 1.024 56.793 55.803 -0.057 0.000 0.850 66 Q CB 0.012 28.709 28.738 -0.068 0.000 0.901 66 Q HN 0.333 nan 8.270 nan 0.000 0.429 67 L N -0.151 121.091 121.223 0.032 0.000 2.044 67 L HA -0.034 4.306 4.340 -0.001 0.000 0.205 67 L C 1.746 178.680 176.870 0.108 0.000 1.075 67 L CA 1.620 56.517 54.840 0.095 0.000 0.747 67 L CB -0.070 42.094 42.059 0.174 0.000 0.903 67 L HN 0.287 nan 8.230 nan 0.000 0.435 68 L N -1.536 119.762 121.223 0.125 0.000 2.537 68 L HA 0.425 4.765 4.340 -0.001 0.000 0.224 68 L C 1.507 178.340 176.870 -0.062 0.000 1.065 68 L CA 0.256 55.124 54.840 0.046 0.000 0.860 68 L CB -0.612 41.586 42.059 0.231 0.000 1.086 68 L HN 0.457 nan 8.230 nan 0.000 0.482 69 G N 2.056 110.865 108.800 0.016 0.000 2.564 69 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.273 69 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.273 69 G C 0.137 175.100 174.900 0.105 0.000 1.242 69 G CA 0.490 45.588 45.100 -0.004 0.000 0.951 69 G HN 0.506 nan 8.290 nan 0.000 0.564 70 D N 0.255 120.678 120.400 0.038 0.000 2.339 70 D HA 0.410 5.049 4.640 -0.001 0.000 0.217 70 D C 1.822 178.119 176.300 -0.006 0.000 1.050 70 D CA 1.197 55.238 54.000 0.067 0.000 0.856 70 D CB -0.192 40.636 40.800 0.048 0.000 0.922 70 D HN 2.185 nan 8.370 nan 0.000 0.518 71 G N 0.362 109.103 108.800 -0.098 0.000 2.179 71 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.260 71 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.260 71 G C 1.302 176.142 174.900 -0.100 0.000 0.977 71 G CA 0.882 45.892 45.100 -0.149 0.000 0.641 71 G HN 0.645 nan 8.290 nan 0.000 0.533 72 S N 0.555 116.206 115.700 -0.081 0.000 2.419 72 S HA -0.182 4.288 4.470 -0.001 0.000 0.233 72 S C 2.174 176.759 174.600 -0.026 0.000 1.016 72 S CA 1.691 59.874 58.200 -0.029 0.000 0.974 72 S CB -0.300 62.888 63.200 -0.020 0.000 0.786 72 S HN 0.964 nan 8.310 nan 0.000 0.492 73 Q N 0.139 119.854 119.800 -0.142 0.000 2.297 73 Q HA -0.133 4.206 4.340 -0.001 0.000 0.208 73 Q C 0.737 176.788 176.000 0.086 0.000 0.981 73 Q CA 1.117 56.844 55.803 -0.127 0.000 0.876 73 Q CB -0.538 28.008 28.738 -0.319 0.000 0.921 73 Q HN 0.814 nan 8.270 nan 0.000 0.446 74 W N 0.165 121.509 121.300 0.073 0.000 3.005 74 W HA 0.498 5.158 4.660 -0.000 0.000 0.374 74 W C 0.662 177.283 176.519 0.169 0.000 1.076 74 W CA -0.157 57.257 57.345 0.114 0.000 1.794 74 W CB 0.024 29.535 29.460 0.085 0.000 1.113 74 W HN 0.386 nan 8.180 nan 0.000 0.584 75 G N 1.399 110.364 108.800 0.274 0.000 2.182 75 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.248 75 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.248 75 G C -0.298 174.609 174.900 0.013 0.000 1.042 75 G CA 0.054 45.246 45.100 0.153 0.000 0.775 75 G HN 0.169 nan 8.290 nan 0.000 0.501 76 L N -1.052 120.207 121.223 0.060 0.000 2.279 76 L HA 0.683 5.022 4.340 -0.001 0.000 0.262 76 L C -0.041 176.832 176.870 0.005 0.000 1.019 76 L CA -1.438 53.410 54.840 0.014 0.000 0.823 76 L CB 1.914 44.036 42.059 0.105 0.000 1.358 76 L HN 0.083 nan 8.230 nan 0.000 0.432 77 N N 1.508 120.209 118.700 0.001 0.000 2.564 77 N HA 0.483 5.222 4.740 -0.001 0.000 0.248 77 N C -1.564 173.953 175.510 0.011 0.000 0.986 77 N CA -0.275 52.784 53.050 0.015 0.000 0.921 77 N CB 0.631 39.132 38.487 0.024 0.000 1.136 77 N HN 0.473 nan 8.380 nan 0.000 0.509 78 L N 2.242 123.453 121.223 -0.020 0.000 2.295 78 L HA 0.510 4.850 4.340 -0.001 0.000 0.285 78 L C 0.310 177.084 176.870 -0.160 0.000 1.035 78 L CA -0.649 54.110 54.840 -0.135 0.000 0.806 78 L CB 1.592 43.556 42.059 -0.158 0.000 1.214 78 L HN 0.377 nan 8.230 nan 0.000 0.426 79 Q N 1.807 121.415 119.800 -0.320 0.000 2.458 79 Q HA 0.599 4.939 4.340 -0.001 0.000 0.282 79 Q C -1.804 173.893 176.000 -0.505 0.000 1.106 79 Q CA -0.856 54.821 55.803 -0.210 0.000 0.814 79 Q CB 3.048 31.741 28.738 -0.076 0.000 1.425 79 Q HN 0.362 nan 8.270 nan 0.000 0.437 80 Y N -0.207 120.051 120.300 -0.070 0.000 2.477 80 Y HA 0.496 5.046 4.550 -0.001 0.000 0.347 80 Y C -0.550 175.314 175.900 -0.060 0.000 0.981 80 Y CA -0.849 57.211 58.100 -0.067 0.000 1.033 80 Y CB 2.049 40.500 38.460 -0.016 0.000 1.245 80 Y HN 0.196 nan 8.280 nan 0.000 0.455 81 K N 2.237 122.677 120.400 0.066 0.000 2.507 81 K HA 0.557 4.877 4.320 -0.001 0.000 0.251 81 K C -1.566 175.060 176.600 0.044 0.000 0.943 81 K CA -0.835 55.471 56.287 0.032 0.000 0.794 81 K CB 2.943 35.424 32.500 -0.030 0.000 1.188 81 K HN 0.386 nan 8.250 nan 0.000 0.428 82 V N 3.422 123.366 119.914 0.049 0.000 2.546 82 V HA 0.145 4.265 4.120 -0.001 0.000 0.284 82 V C 0.020 176.131 176.094 0.027 0.000 1.050 82 V CA -0.313 62.015 62.300 0.048 0.000 0.981 82 V CB 1.241 33.092 31.823 0.045 0.000 0.990 82 V HN 0.808 nan 8.190 nan 0.000 0.474 83 D N 5.369 125.784 120.400 0.025 0.000 2.481 83 D HA 0.366 5.006 4.640 -0.001 0.000 0.244 83 D C -2.693 173.621 176.300 0.022 0.000 1.057 83 D CA -2.231 51.778 54.000 0.016 0.000 0.848 83 D CB 2.638 43.439 40.800 0.002 0.000 1.388 83 D HN 0.206 nan 8.370 nan 0.000 0.475 84 P HA 0.062 nan 4.420 nan 0.000 0.259 84 P C -0.834 176.479 177.300 0.022 0.000 1.307 84 P CA 0.080 63.193 63.100 0.021 0.000 0.768 84 P CB -0.207 31.503 31.700 0.017 0.000 1.199 85 S N -1.944 113.769 115.700 0.022 0.000 3.080 85 S HA -0.073 4.396 4.470 -0.001 0.000 0.790 85 S C -1.993 172.617 174.600 0.016 0.000 0.736 85 S CA -0.653 57.560 58.200 0.022 0.000 1.493 85 S CB -1.798 61.418 63.200 0.028 0.000 1.047 85 S HN 0.168 nan 8.310 nan 0.000 0.709 86 P HA -0.236 nan 4.420 nan 0.000 0.296 86 P C 0.204 177.511 177.300 0.012 0.000 1.914 86 P CA 0.838 63.944 63.100 0.010 0.000 1.724 86 P CB 0.047 31.755 31.700 0.013 0.000 0.309 87 D N -0.045 120.364 120.400 0.014 0.000 2.419 87 D HA 0.360 4.999 4.640 -0.001 0.000 0.236 87 D C 0.821 177.129 176.300 0.013 0.000 1.165 87 D CA 2.066 56.075 54.000 0.015 0.000 0.882 87 D CB -0.282 40.528 40.800 0.016 0.000 1.201 87 D HN 0.750 nan 8.370 nan 0.000 0.443 88 G N 0.851 109.660 108.800 0.015 0.000 3.448 88 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.685 88 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.685 88 G C 0.632 175.533 174.900 0.002 0.000 1.151 88 G CA -0.704 44.405 45.100 0.015 0.000 1.023 88 G HN 0.391 nan 8.290 nan 0.000 0.499 89 L N 1.311 122.537 121.223 0.006 0.000 2.156 89 L HA -0.002 4.337 4.340 -0.001 0.000 0.208 89 L C 2.985 179.822 176.870 -0.056 0.000 1.095 89 L CA 1.806 56.634 54.840 -0.018 0.000 0.770 89 L CB -0.512 41.555 42.059 0.012 0.000 0.914 89 L HN 0.843 nan 8.230 nan 0.000 0.439 90 A N -0.605 122.220 122.820 0.009 0.000 2.209 90 A HA -0.202 4.118 4.320 -0.001 0.000 0.212 90 A C 2.138 179.763 177.584 0.068 0.000 1.158 90 A CA 0.747 52.841 52.037 0.096 0.000 0.742 90 A CB -0.456 18.627 19.000 0.138 0.000 0.790 90 A HN 0.456 nan 8.150 nan 0.000 0.472 91 Q N -0.504 119.291 119.800 -0.008 0.000 2.500 91 Q HA -0.062 4.278 4.340 -0.001 0.000 0.213 91 Q C 1.923 177.870 176.000 -0.090 0.000 0.974 91 Q CA 0.774 56.567 55.803 -0.016 0.000 0.918 91 Q CB -0.271 28.459 28.738 -0.014 0.000 0.980 91 Q HN 0.689 nan 8.270 nan 0.000 0.505 92 A N -0.013 122.656 122.820 -0.251 0.000 1.933 92 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 92 A C 1.439 178.798 177.584 -0.374 0.000 1.175 92 A CA 1.017 52.816 52.037 -0.398 0.000 0.628 92 A CB -0.691 17.929 19.000 -0.633 0.000 0.814 92 A HN 0.504 nan 8.150 nan 0.000 0.444 93 F N -0.463 119.480 119.950 -0.012 0.000 2.558 93 F HA 0.085 4.612 4.527 -0.001 0.000 0.298 93 F C 1.903 177.705 175.800 0.005 0.000 1.119 93 F CA 0.495 58.494 58.000 -0.001 0.000 1.451 93 F CB -0.242 38.732 39.000 -0.042 0.000 1.091 93 F HN 0.135 nan 8.300 nan 0.000 0.563 94 I N -0.208 120.434 120.570 0.121 0.000 2.385 94 I HA -0.174 3.995 4.170 -0.001 0.000 0.244 94 I C 2.169 178.313 176.117 0.044 0.000 1.089 94 I CA 0.938 62.284 61.300 0.076 0.000 1.410 94 I CB -0.328 37.705 38.000 0.054 0.000 1.117 94 I HN 0.002 nan 8.210 nan 0.000 0.429 95 I N 0.969 121.544 120.570 0.009 0.000 2.335 95 I HA -0.211 3.959 4.170 -0.001 0.000 0.251 95 I C 1.971 178.095 176.117 0.012 0.000 1.129 95 I CA 1.579 62.877 61.300 -0.004 0.000 1.402 95 I CB -0.540 37.437 38.000 -0.038 0.000 1.069 95 I HN 0.276 nan 8.210 nan 0.000 0.424 96 G N -0.283 108.535 108.800 0.030 0.000 3.502 96 G HA2 0.030 3.989 3.960 -0.001 0.000 0.267 96 G HA3 0.030 3.989 3.960 -0.001 0.000 0.267 96 G C 1.137 176.148 174.900 0.185 0.000 1.090 96 G CA -0.196 44.963 45.100 0.099 0.000 0.795 96 G HN 0.375 nan 8.290 nan 0.000 0.535 97 E N 0.777 121.050 120.200 0.122 0.000 2.058 97 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 97 E C 1.954 178.592 176.600 0.064 0.000 0.997 97 E CA 1.510 57.968 56.400 0.097 0.000 0.801 97 E CB -0.095 29.643 29.700 0.062 0.000 0.746 97 E HN 0.576 nan 8.360 nan 0.000 0.450 98 E N -0.382 119.858 120.200 0.066 0.000 2.051 98 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 98 E C 1.989 178.624 176.600 0.059 0.000 0.991 98 E CA 1.331 57.755 56.400 0.041 0.000 0.799 98 E CB -0.389 29.341 29.700 0.050 0.000 0.748 98 E HN 0.404 nan 8.360 nan 0.000 0.449 99 F N 1.240 121.179 119.950 -0.019 0.000 2.120 99 F HA -0.201 4.326 4.527 -0.001 0.000 0.300 99 F C 1.882 177.674 175.800 -0.014 0.000 1.095 99 F CA 1.668 59.657 58.000 -0.018 0.000 1.249 99 F CB -0.140 38.848 39.000 -0.020 0.000 0.995 99 F HN 0.032 nan 8.300 nan 0.000 0.480 100 I N -0.126 120.409 120.570 -0.057 0.000 2.233 100 I HA -0.018 4.152 4.170 -0.001 0.000 0.243 100 I C 2.242 178.247 176.117 -0.185 0.000 1.093 100 I CA 0.892 62.102 61.300 -0.150 0.000 1.380 100 I CB -1.246 36.814 38.000 0.099 0.000 1.067 100 I HN 0.464 nan 8.210 nan 0.000 0.413 101 G N 1.164 109.864 108.800 -0.166 0.000 2.634 101 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.318 101 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.318 101 G C 0.674 175.384 174.900 -0.317 0.000 1.207 101 G CA 0.643 45.557 45.100 -0.310 0.000 0.987 101 G HN 0.445 nan 8.290 nan 0.000 0.547 102 H N 2.351 121.404 119.070 -0.029 0.000 2.586 102 H HA 0.268 4.824 4.556 -0.001 0.000 0.273 102 H C 0.392 175.715 175.328 -0.009 0.000 0.997 102 H CA 0.503 56.543 56.048 -0.012 0.000 1.177 102 H CB 0.166 29.920 29.762 -0.013 0.000 1.471 102 H HN 0.432 nan 8.280 nan 0.000 0.538 103 D N 1.262 121.691 120.400 0.048 0.000 2.348 103 D HA 0.049 4.689 4.640 -0.001 0.000 0.249 103 D C 0.192 176.528 176.300 0.061 0.000 1.110 103 D CA -0.288 53.732 54.000 0.034 0.000 0.967 103 D CB 1.413 42.194 40.800 -0.032 0.000 1.139 103 D HN 0.068 nan 8.370 nan 0.000 0.466 104 D N -0.079 120.368 120.400 0.079 0.000 2.363 104 D HA 0.143 4.783 4.640 -0.001 0.000 0.240 104 D C -0.253 176.129 176.300 0.137 0.000 1.236 104 D CA 0.262 54.334 54.000 0.121 0.000 0.927 104 D CB 0.856 41.732 40.800 0.127 0.000 1.150 104 D HN 0.140 nan 8.370 nan 0.000 0.458 105 C N 0.513 119.934 119.300 0.200 0.000 2.891 105 C HA 0.667 5.127 4.460 -0.001 0.000 0.342 105 C C -0.622 174.482 174.990 0.190 0.000 1.126 105 C CA -0.380 58.774 59.018 0.226 0.000 1.322 105 C CB 0.610 28.545 27.740 0.324 0.000 1.763 105 C HN 0.647 nan 8.230 nan 0.000 0.491 106 A N 3.835 126.673 122.820 0.029 0.000 2.306 106 A HA 0.885 5.205 4.320 -0.001 0.000 0.330 106 A C -1.215 176.325 177.584 -0.073 0.000 1.146 106 A CA -0.438 51.423 52.037 -0.294 0.000 0.827 106 A CB 1.126 19.693 19.000 -0.722 0.000 1.178 106 A HN 1.192 nan 8.150 nan 0.000 0.490 107 L N 2.008 123.191 121.223 -0.068 0.000 2.436 107 L HA 0.752 5.092 4.340 -0.001 0.000 0.268 107 L C -1.269 175.651 176.870 0.083 0.000 0.974 107 L CA -0.492 54.403 54.840 0.091 0.000 0.826 107 L CB 1.883 44.120 42.059 0.295 0.000 1.291 107 L HN 0.690 nan 8.230 nan 0.000 0.406 108 V N 5.879 125.821 119.914 0.047 0.000 2.709 108 V HA 0.549 4.669 4.120 -0.001 0.000 0.308 108 V C -0.648 175.521 176.094 0.125 0.000 1.062 108 V CA -0.719 61.629 62.300 0.080 0.000 0.901 108 V CB 2.241 34.072 31.823 0.013 0.000 1.003 108 V HN 0.749 nan 8.190 nan 0.000 0.425 109 L N 5.528 126.867 121.223 0.194 0.000 2.416 109 L HA 0.343 4.683 4.340 -0.001 0.000 0.272 109 L C 1.823 178.772 176.870 0.132 0.000 1.161 109 L CA 0.543 55.481 54.840 0.163 0.000 0.845 109 L CB 0.829 43.013 42.059 0.208 0.000 1.119 109 L HN 0.852 nan 8.230 nan 0.000 0.464 110 G N 1.322 110.171 108.800 0.081 0.000 2.535 110 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 110 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 110 G C 0.679 175.642 174.900 0.105 0.000 1.122 110 G CA 0.631 45.774 45.100 0.071 0.000 0.769 110 G HN 0.878 nan 8.290 nan 0.000 0.549 111 D N -1.100 119.355 120.400 0.092 0.000 2.501 111 D HA 0.050 4.689 4.640 -0.001 0.000 0.226 111 D C 0.058 176.364 176.300 0.010 0.000 1.198 111 D CA -0.597 53.435 54.000 0.053 0.000 0.830 111 D CB -0.701 40.116 40.800 0.028 0.000 1.014 111 D HN 0.104 nan 8.370 nan 0.000 0.496 112 N N 0.765 119.508 118.700 0.071 0.000 2.438 112 N HA 0.359 5.098 4.740 -0.001 0.000 0.282 112 N C -0.649 174.841 175.510 -0.033 0.000 1.037 112 N CA -0.426 52.628 53.050 0.006 0.000 0.942 112 N CB 1.682 40.285 38.487 0.192 0.000 1.136 112 N HN 0.067 nan 8.380 nan 0.000 0.481 113 I N 3.629 124.048 120.570 -0.251 0.000 2.411 113 I HA 0.324 4.493 4.170 -0.001 0.000 0.284 113 I C -1.005 175.024 176.117 -0.147 0.000 1.012 113 I CA -0.546 60.692 61.300 -0.103 0.000 1.119 113 I CB 0.717 38.593 38.000 -0.207 0.000 1.261 113 I HN 0.283 nan 8.210 nan 0.000 0.448 114 F N 6.017 126.126 119.950 0.265 0.000 2.443 114 F HA 0.497 5.023 4.527 -0.001 0.000 0.335 114 F C -0.432 175.584 175.800 0.361 0.000 1.104 114 F CA -0.765 57.404 58.000 0.283 0.000 1.013 114 F CB 1.460 40.560 39.000 0.167 0.000 1.136 114 F HN 0.300 nan 8.300 nan 0.000 0.470 115 Y N 1.235 121.780 120.300 0.407 0.000 2.421 115 Y HA 0.746 5.295 4.550 -0.001 0.000 0.339 115 Y C -0.621 175.461 175.900 0.303 0.000 0.996 115 Y CA -1.028 57.280 58.100 0.348 0.000 1.046 115 Y CB 2.179 40.882 38.460 0.405 0.000 1.226 115 Y HN 0.730 nan 8.280 nan 0.000 0.445 116 G N 4.465 112.970 108.800 -0.491 0.000 2.476 116 G HA2 0.061 4.020 3.960 -0.001 0.000 0.309 116 G HA3 0.061 4.020 3.960 -0.001 0.000 0.309 116 G C -0.575 174.024 174.900 -0.501 0.000 1.575 116 G CA -0.625 44.108 45.100 -0.613 0.000 0.913 116 G HN 0.834 nan 8.290 nan 0.000 0.623 117 H N 1.358 120.115 119.070 -0.522 0.000 2.357 117 H HA -0.098 4.457 4.556 -0.000 0.000 0.296 117 H C 1.025 176.236 175.328 -0.194 0.000 1.108 117 H CA 2.153 58.024 56.048 -0.296 0.000 1.273 117 H CB 0.411 30.053 29.762 -0.201 0.000 1.367 117 H HN 0.503 nan 8.280 nan 0.000 0.498 118 D N 0.393 120.782 120.400 -0.018 0.000 2.339 118 D HA -0.047 4.593 4.640 -0.001 0.000 0.217 118 D C 2.240 178.647 176.300 0.178 0.000 1.050 118 D CA -0.129 53.931 54.000 0.100 0.000 0.856 118 D CB 0.087 40.966 40.800 0.132 0.000 0.922 118 D HN 0.276 nan 8.370 nan 0.000 0.518 119 L N 1.715 123.050 121.223 0.187 0.000 2.043 119 L HA -0.120 4.220 4.340 -0.001 0.000 0.212 119 L C -0.900 176.038 176.870 0.113 0.000 1.075 119 L CA 2.169 57.175 54.840 0.277 0.000 0.752 119 L CB -1.181 41.015 42.059 0.229 0.000 0.891 119 L HN -0.047 nan 8.230 nan 0.000 0.432 120 P HA -0.194 nan 4.420 nan 0.000 0.215 120 P C 1.363 178.669 177.300 0.010 0.000 1.153 120 P CA 1.722 64.825 63.100 0.004 0.000 0.853 120 P CB -0.059 31.620 31.700 -0.035 0.000 0.788 121 K N -1.061 119.356 120.400 0.028 0.000 2.057 121 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 121 K C 1.952 178.555 176.600 0.005 0.000 1.049 121 K CA 1.032 57.329 56.287 0.017 0.000 0.931 121 K CB -0.902 31.619 32.500 0.035 0.000 0.714 121 K HN 0.038 nan 8.250 nan 0.000 0.440 122 L N 1.147 122.404 121.223 0.056 0.000 2.042 122 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 122 L C 2.202 179.072 176.870 0.001 0.000 1.076 122 L CA 1.723 56.587 54.840 0.040 0.000 0.749 122 L CB -0.398 41.764 42.059 0.173 0.000 0.893 122 L HN 0.243 nan 8.230 nan 0.000 0.432 123 M N -1.906 117.703 119.600 0.015 0.000 2.288 123 M HA -0.144 4.336 4.480 -0.001 0.000 0.266 123 M C 2.031 178.177 176.300 -0.257 0.000 1.072 123 M CA 0.889 56.102 55.300 -0.146 0.000 1.132 123 M CB -0.150 32.418 32.600 -0.052 0.000 1.386 123 M HN 0.113 nan 8.290 nan 0.000 0.432 124 E N 1.169 121.294 120.200 -0.125 0.000 2.038 124 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 124 E C 1.905 178.415 176.600 -0.149 0.000 1.000 124 E CA 2.066 58.402 56.400 -0.107 0.000 0.803 124 E CB -0.213 29.454 29.700 -0.056 0.000 0.750 124 E HN 0.391 nan 8.360 nan 0.000 0.448 125 A N 0.685 123.413 122.820 -0.153 0.000 1.917 125 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 125 A C 2.429 179.873 177.584 -0.234 0.000 1.182 125 A CA 2.515 54.452 52.037 -0.168 0.000 0.633 125 A CB -1.082 17.820 19.000 -0.164 0.000 0.819 125 A HN 0.388 nan 8.150 nan 0.000 0.448 126 A N -0.884 121.717 122.820 -0.366 0.000 1.930 126 A HA 0.079 4.399 4.320 -0.001 0.000 0.217 126 A C 2.200 179.541 177.584 -0.405 0.000 1.175 126 A CA 1.598 53.343 52.037 -0.486 0.000 0.627 126 A CB -0.753 17.754 19.000 -0.823 0.000 0.815 126 A HN 0.387 nan 8.150 nan 0.000 0.443 127 V N 1.032 120.710 119.914 -0.393 0.000 2.427 127 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 127 V C 1.511 177.568 176.094 -0.061 0.000 1.051 127 V CA 1.849 64.074 62.300 -0.126 0.000 1.048 127 V CB -0.796 30.998 31.823 -0.047 0.000 0.666 127 V HN 0.535 nan 8.190 nan 0.000 0.456 128 N N 0.168 118.813 118.700 -0.091 0.000 2.434 128 N HA 0.016 4.755 4.740 -0.001 0.000 0.196 128 N C 0.610 176.086 175.510 -0.055 0.000 1.183 128 N CA 0.275 53.291 53.050 -0.057 0.000 0.849 128 N CB -0.115 38.337 38.487 -0.059 0.000 0.992 128 N HN 0.471 nan 8.380 nan 0.000 0.460 129 K N 1.312 121.672 120.400 -0.067 0.000 2.312 129 K HA 0.033 4.352 4.320 -0.001 0.000 0.287 129 K C 0.948 177.539 176.600 -0.015 0.000 1.062 129 K CA -0.066 56.189 56.287 -0.054 0.000 0.934 129 K CB 0.955 33.409 32.500 -0.076 0.000 1.027 129 K HN 0.068 nan 8.250 nan 0.000 0.478 130 E N 1.798 121.992 120.200 -0.009 0.000 2.033 130 E HA -0.188 4.162 4.350 -0.001 0.000 0.199 130 E C 0.106 176.724 176.600 0.029 0.000 1.011 130 E CA 1.610 58.015 56.400 0.008 0.000 0.815 130 E CB 0.198 29.901 29.700 0.004 0.000 0.755 130 E HN 0.679 nan 8.360 nan 0.000 0.451 131 S N -2.220 113.501 115.700 0.036 0.000 2.661 131 S HA 0.690 5.160 4.470 -0.001 0.000 0.285 131 S C 0.148 174.802 174.600 0.090 0.000 1.138 131 S CA -0.475 57.768 58.200 0.072 0.000 0.855 131 S CB 1.984 65.225 63.200 0.068 0.000 1.136 131 S HN 0.573 nan 8.310 nan 0.000 0.484 132 G N 0.322 109.232 108.800 0.184 0.000 2.615 132 G HA2 0.437 4.396 3.960 -0.001 0.000 0.218 132 G HA3 0.437 4.396 3.960 -0.001 0.000 0.218 132 G C -0.215 174.664 174.900 -0.035 0.000 1.339 132 G CA -0.115 45.120 45.100 0.226 0.000 0.884 132 G HN 2.091 nan 8.290 nan 0.000 0.559 133 A N -1.502 121.158 122.820 -0.267 0.000 2.454 133 A HA 0.953 5.273 4.320 -0.001 0.000 0.302 133 A C -0.164 177.280 177.584 -0.232 0.000 1.079 133 A CA 0.585 52.374 52.037 -0.414 0.000 0.731 133 A CB 1.959 20.439 19.000 -0.866 0.000 1.299 133 A HN 1.687 nan 8.150 nan 0.000 0.413 134 T N 1.365 115.804 114.554 -0.192 0.000 2.812 134 T HA 0.591 4.940 4.350 -0.001 0.000 0.282 134 T C -0.124 174.525 174.700 -0.084 0.000 0.990 134 T CA -0.372 61.620 62.100 -0.179 0.000 0.960 134 T CB 1.036 69.756 68.868 -0.246 0.000 0.948 134 T HN 1.345 nan 8.240 nan 0.000 0.438 135 V N 0.176 120.014 119.914 -0.127 0.000 2.881 135 V HA 0.841 4.960 4.120 -0.001 0.000 0.316 135 V C -1.160 174.812 176.094 -0.203 0.000 1.070 135 V CA -1.135 61.161 62.300 -0.007 0.000 0.976 135 V CB 1.273 33.145 31.823 0.081 0.000 1.038 135 V HN 0.686 nan 8.190 nan 0.000 0.446 136 F N 1.549 121.376 119.950 -0.205 0.000 2.449 136 F HA 0.828 5.354 4.527 -0.001 0.000 0.342 136 F C 0.585 176.271 175.800 -0.190 0.000 1.127 136 F CA -0.283 57.584 58.000 -0.222 0.000 0.975 136 F CB 1.648 40.479 39.000 -0.281 0.000 1.146 136 F HN 0.899 nan 8.300 nan 0.000 0.444 137 A N 3.817 126.633 122.820 -0.008 0.000 2.325 137 A HA 0.741 5.061 4.320 -0.001 0.000 0.333 137 A C -2.005 175.684 177.584 0.176 0.000 1.155 137 A CA -0.557 51.541 52.037 0.102 0.000 0.814 137 A CB 0.852 20.005 19.000 0.255 0.000 1.206 137 A HN 0.722 nan 8.150 nan 0.000 0.482 138 Y N 1.053 121.342 120.300 -0.019 0.000 2.504 138 Y HA 0.376 4.926 4.550 -0.001 0.000 0.344 138 Y C -0.272 175.567 175.900 -0.102 0.000 1.023 138 Y CA -0.636 57.440 58.100 -0.040 0.000 1.020 138 Y CB 1.492 39.868 38.460 -0.140 0.000 1.282 138 Y HN 0.835 nan 8.280 nan 0.000 0.454 139 H N 5.288 123.989 119.070 -0.615 0.000 2.819 139 H HA 0.492 5.047 4.556 -0.000 0.000 0.303 139 H C -1.071 174.105 175.328 -0.255 0.000 1.058 139 H CA 0.322 56.002 56.048 -0.612 0.000 1.471 139 H CB 0.421 29.779 29.762 -0.673 0.000 1.480 139 H HN 0.567 nan 8.280 nan 0.000 0.517 140 V N 2.961 122.932 119.914 0.094 0.000 2.735 140 V HA 0.313 4.432 4.120 -0.001 0.000 0.310 140 V C 0.392 176.608 176.094 0.204 0.000 1.061 140 V CA -1.097 61.323 62.300 0.199 0.000 0.913 140 V CB 2.057 33.923 31.823 0.071 0.000 1.005 140 V HN 0.611 nan 8.190 nan 0.000 0.428 141 N N 2.107 120.932 118.700 0.209 0.000 2.515 141 N HA 0.023 4.763 4.740 -0.001 0.000 0.185 141 N C 0.166 175.757 175.510 0.134 0.000 1.109 141 N CA 1.184 54.334 53.050 0.166 0.000 0.903 141 N CB -0.161 38.393 38.487 0.111 0.000 0.969 141 N HN 0.995 nan 8.380 nan 0.000 0.450 142 D N -1.929 118.578 120.400 0.178 0.000 2.613 142 D HA 0.216 4.855 4.640 -0.001 0.000 0.312 142 D C -2.364 174.085 176.300 0.249 0.000 1.202 142 D CA -1.604 52.498 54.000 0.171 0.000 0.825 142 D CB 0.971 41.855 40.800 0.140 0.000 1.113 142 D HN -0.079 nan 8.370 nan 0.000 0.502 143 P HA -0.159 nan 4.420 nan 0.000 0.220 143 P C 0.983 178.416 177.300 0.222 0.000 1.144 143 P CA 1.193 64.434 63.100 0.235 0.000 0.800 143 P CB 0.376 32.139 31.700 0.105 0.000 0.772 144 E N -0.141 120.140 120.200 0.136 0.000 2.160 144 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 144 E C 1.620 178.247 176.600 0.044 0.000 0.991 144 E CA 1.053 57.499 56.400 0.078 0.000 0.810 144 E CB -0.696 29.032 29.700 0.046 0.000 0.742 144 E HN 0.485 nan 8.360 nan 0.000 0.466 145 R N -0.799 119.695 120.500 -0.011 0.000 2.466 145 R HA 0.226 4.565 4.340 -0.001 0.000 0.279 145 R C -0.500 175.615 176.300 -0.308 0.000 0.976 145 R CA -0.096 55.900 56.100 -0.174 0.000 1.081 145 R CB 0.034 30.169 30.300 -0.275 0.000 1.215 145 R HN 0.092 nan 8.270 nan 0.000 0.546 146 Y N -0.608 119.759 120.300 0.112 0.000 2.605 146 Y HA 0.509 5.059 4.550 -0.000 0.000 0.343 146 Y C 0.762 176.744 175.900 0.136 0.000 1.036 146 Y CA -1.348 56.844 58.100 0.154 0.000 1.065 146 Y CB 1.627 40.207 38.460 0.199 0.000 1.288 146 Y HN 0.081 nan 8.280 nan 0.000 0.481 147 G N 0.885 109.895 108.800 0.350 0.000 2.365 147 G HA2 0.402 4.362 3.960 -0.001 0.000 0.249 147 G HA3 0.402 4.362 3.960 -0.001 0.000 0.249 147 G C -1.117 173.920 174.900 0.229 0.000 1.288 147 G CA -0.146 45.105 45.100 0.251 0.000 0.887 147 G HN 0.350 nan 8.290 nan 0.000 0.524 148 V N 3.338 123.357 119.914 0.175 0.000 2.448 148 V HA 0.473 4.593 4.120 -0.001 0.000 0.295 148 V C 0.064 176.230 176.094 0.121 0.000 1.025 148 V CA -0.782 61.605 62.300 0.145 0.000 0.859 148 V CB 1.448 33.342 31.823 0.118 0.000 0.988 148 V HN 0.608 nan 8.190 nan 0.000 0.431 149 V N 4.454 124.442 119.914 0.124 0.000 2.769 149 V HA 0.701 4.821 4.120 -0.001 0.000 0.312 149 V C -0.533 175.573 176.094 0.019 0.000 1.058 149 V CA -0.293 62.069 62.300 0.104 0.000 0.952 149 V CB 2.003 33.920 31.823 0.158 0.000 1.019 149 V HN 1.038 nan 8.190 nan 0.000 0.445 150 E N 4.618 124.798 120.200 -0.033 0.000 2.241 150 E HA 0.523 4.873 4.350 -0.001 0.000 0.263 150 E C -1.798 174.727 176.600 -0.126 0.000 0.882 150 E CA -0.609 55.678 56.400 -0.190 0.000 0.769 150 E CB 1.628 31.255 29.700 -0.122 0.000 1.185 150 E HN 0.596 nan 8.360 nan 0.000 0.415 151 F N 1.308 121.174 119.950 -0.140 0.000 2.598 151 F HA 0.616 5.143 4.527 -0.001 0.000 0.327 151 F C -0.018 175.713 175.800 -0.114 0.000 1.057 151 F CA -1.373 56.552 58.000 -0.126 0.000 0.957 151 F CB 0.485 39.390 39.000 -0.159 0.000 1.278 151 F HN 0.225 nan 8.300 nan 0.000 0.484 157 A N 2.162 125.012 122.820 0.049 0.000 2.462 157 A HA 0.625 4.944 4.320 -0.001 0.000 0.243 157 A C 1.145 178.774 177.584 0.075 0.000 1.076 157 A CA -0.230 51.866 52.037 0.097 0.000 0.773 157 A CB 0.251 19.303 19.000 0.087 0.000 1.010 157 A HN 1.202 nan 8.150 nan 0.000 0.493 158 V N 1.283 121.238 119.914 0.068 0.000 3.048 158 V HA 0.194 4.314 4.120 -0.001 0.000 0.241 158 V C 0.979 177.092 176.094 0.032 0.000 1.129 158 V CA 1.461 63.782 62.300 0.036 0.000 1.128 158 V CB 0.335 32.163 31.823 0.010 0.000 0.849 158 V HN 0.862 nan 8.190 nan 0.000 0.475 159 S N -0.372 115.349 115.700 0.035 0.000 2.536 159 S HA 0.770 5.239 4.470 -0.001 0.000 0.271 159 S C -1.686 172.949 174.600 0.057 0.000 1.134 159 S CA -0.438 57.785 58.200 0.037 0.000 0.897 159 S CB 1.631 64.843 63.200 0.019 0.000 1.094 159 S HN 0.189 nan 8.310 nan 0.000 0.473 160 L N 3.167 124.429 121.223 0.066 0.000 2.470 160 L HA 0.600 4.940 4.340 -0.001 0.000 0.268 160 L C -1.070 175.849 176.870 0.081 0.000 0.964 160 L CA -0.347 54.544 54.840 0.086 0.000 0.839 160 L CB 2.136 44.258 42.059 0.104 0.000 1.276 160 L HN 0.690 nan 8.230 nan 0.000 0.403 161 E N 2.173 122.427 120.200 0.090 0.000 2.260 161 E HA 0.236 4.585 4.350 -0.001 0.000 0.266 161 E C -1.335 175.326 176.600 0.101 0.000 0.887 161 E CA -0.827 55.622 56.400 0.083 0.000 0.777 161 E CB 2.799 32.540 29.700 0.068 0.000 1.205 161 E HN 0.320 nan 8.360 nan 0.000 0.414 162 E N 3.470 123.728 120.200 0.096 0.000 2.217 162 E HA 0.023 4.373 4.350 -0.001 0.000 0.279 162 E C -0.872 175.781 176.600 0.087 0.000 1.068 162 E CA -0.049 56.414 56.400 0.105 0.000 0.882 162 E CB 0.180 29.937 29.700 0.094 0.000 1.039 162 E HN 0.344 nan 8.360 nan 0.000 0.418 163 K N 3.964 124.423 120.400 0.099 0.000 4.040 163 K HA -0.146 4.173 4.320 -0.001 0.000 0.279 163 K C -2.249 174.387 176.600 0.060 0.000 0.890 163 K CA 0.560 56.890 56.287 0.071 0.000 0.782 163 K CB -1.198 31.327 32.500 0.042 0.000 1.613 163 K HN 0.530 nan 8.250 nan 0.000 0.440 164 P HA 0.037 nan 4.420 nan 0.000 0.281 164 P C 0.856 178.182 177.300 0.044 0.000 1.252 164 P CA -0.255 62.877 63.100 0.055 0.000 0.778 164 P CB 0.887 32.623 31.700 0.060 0.000 0.895 165 L N 1.804 123.047 121.223 0.034 0.000 2.093 165 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 165 L C 1.371 178.257 176.870 0.027 0.000 1.085 165 L CA 1.527 56.383 54.840 0.027 0.000 0.755 165 L CB -0.351 41.721 42.059 0.021 0.000 0.904 165 L HN 0.444 nan 8.230 nan 0.000 0.435 166 Q N 1.053 120.870 119.800 0.028 0.000 2.721 166 Q HA 0.261 4.601 4.340 -0.001 0.000 0.257 166 Q C -2.214 173.803 176.000 0.029 0.000 1.070 166 Q CA -1.881 53.937 55.803 0.025 0.000 0.910 166 Q CB 0.927 29.677 28.738 0.020 0.000 1.163 166 Q HN 0.137 nan 8.270 nan 0.000 0.501 167 P HA -0.040 nan 4.420 nan 0.000 0.266 167 P C -0.201 177.114 177.300 0.026 0.000 1.195 167 P CA 0.161 63.285 63.100 0.041 0.000 0.768 167 P CB 1.044 32.776 31.700 0.053 0.000 0.838 168 K N 0.057 120.470 120.400 0.022 0.000 2.374 168 K HA 0.216 4.535 4.320 -0.001 0.000 0.196 168 K C 0.822 177.417 176.600 -0.008 0.000 1.023 168 K CA 0.109 56.399 56.287 0.005 0.000 1.103 168 K CB 0.490 32.991 32.500 0.001 0.000 0.848 168 K HN 0.392 nan 8.250 nan 0.000 0.528 169 S N -0.652 115.050 115.700 0.003 0.000 2.643 169 S HA 0.249 4.719 4.470 -0.001 0.000 0.270 169 S C -0.728 173.859 174.600 -0.021 0.000 1.166 169 S CA -0.743 57.458 58.200 0.001 0.000 0.815 169 S CB 1.036 64.243 63.200 0.011 0.000 1.139 169 S HN 0.002 nan 8.310 nan 0.000 0.472 170 N N 0.246 118.880 118.700 -0.110 0.000 2.336 170 N HA 0.166 4.906 4.740 -0.001 0.000 0.189 170 N C -1.017 174.234 175.510 -0.433 0.000 1.113 170 N CA 0.397 53.217 53.050 -0.384 0.000 0.858 170 N CB -0.073 37.860 38.487 -0.924 0.000 0.970 170 N HN 0.498 nan 8.380 nan 0.000 0.471 171 Y N 1.037 121.209 120.300 -0.213 0.000 2.404 171 Y HA 0.394 4.944 4.550 -0.001 0.000 0.344 171 Y C 0.628 176.505 175.900 -0.039 0.000 0.995 171 Y CA -0.936 57.095 58.100 -0.114 0.000 1.201 171 Y CB 0.606 39.027 38.460 -0.065 0.000 1.151 171 Y HN -0.105 nan 8.280 nan 0.000 0.517 172 A N 3.485 126.321 122.820 0.028 0.000 2.327 172 A HA 0.603 4.922 4.320 -0.001 0.000 0.283 172 A C -0.581 176.987 177.584 -0.026 0.000 1.127 172 A CA -0.691 51.342 52.037 -0.007 0.000 0.810 172 A CB 0.399 19.229 19.000 -0.285 0.000 1.066 172 A HN 0.541 nan 8.150 nan 0.000 0.492 173 V N 3.138 123.084 119.914 0.053 0.000 2.455 173 V HA 0.318 4.437 4.120 -0.001 0.000 0.273 173 V C 1.160 177.190 176.094 -0.107 0.000 1.045 173 V CA 0.196 62.512 62.300 0.027 0.000 0.976 173 V CB 0.665 32.592 31.823 0.172 0.000 0.993 173 V HN 1.106 nan 8.190 nan 0.000 0.475 174 T N 1.905 116.251 114.554 -0.346 0.000 2.788 174 T HA 0.366 4.715 4.350 -0.001 0.000 0.280 174 T C 1.106 175.649 174.700 -0.262 0.000 0.984 174 T CA 0.033 61.796 62.100 -0.562 0.000 0.972 174 T CB 1.313 69.644 68.868 -0.895 0.000 1.039 174 T HN 0.787 nan 8.240 nan 0.000 0.530 175 G N 0.018 108.837 108.800 0.033 0.000 3.424 175 G HA2 0.408 4.368 3.960 -0.001 0.000 0.263 175 G HA3 0.408 4.368 3.960 -0.001 0.000 0.263 175 G C -0.334 174.503 174.900 -0.104 0.000 1.310 175 G CA -0.284 44.862 45.100 0.076 0.000 1.089 175 G HN 0.632 nan 8.290 nan 0.000 0.534 176 L N 0.509 121.430 121.223 -0.503 0.000 2.349 176 L HA 0.710 5.050 4.340 -0.001 0.000 0.278 176 L C -1.699 174.779 176.870 -0.654 0.000 0.996 176 L CA -1.642 52.859 54.840 -0.565 0.000 0.825 176 L CB 1.077 42.580 42.059 -0.927 0.000 1.243 176 L HN 0.127 nan 8.230 nan 0.000 0.412 177 Y N 4.387 124.575 120.300 -0.186 0.000 2.477 177 Y HA 0.637 5.187 4.550 -0.000 0.000 0.347 177 Y C -1.008 174.556 175.900 -0.560 0.000 0.981 177 Y CA -0.863 57.087 58.100 -0.250 0.000 1.033 177 Y CB 1.729 40.039 38.460 -0.250 0.000 1.245 177 Y HN 0.361 nan 8.280 nan 0.000 0.455 178 F N 2.504 122.261 119.950 -0.322 0.000 2.449 178 F HA 0.547 5.074 4.527 -0.000 0.000 0.342 178 F C -0.866 174.610 175.800 -0.540 0.000 1.127 178 F CA -1.211 56.611 58.000 -0.297 0.000 0.975 178 F CB 0.889 39.832 39.000 -0.095 0.000 1.146 178 F HN 0.377 nan 8.300 nan 0.000 0.444 179 Y N 1.123 121.498 120.300 0.126 0.000 2.509 179 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 179 Y C 0.036 175.975 175.900 0.064 0.000 1.038 179 Y CA -1.400 56.694 58.100 -0.010 0.000 1.089 179 Y CB 1.357 39.774 38.460 -0.071 0.000 1.241 179 Y HN 0.553 nan 8.280 nan 0.000 0.468 180 D N -0.498 120.050 120.400 0.247 0.000 2.411 180 D HA 0.010 4.650 4.640 -0.001 0.000 0.251 180 D C 0.610 177.021 176.300 0.184 0.000 1.201 180 D CA -0.447 53.671 54.000 0.197 0.000 0.996 180 D CB 0.512 41.417 40.800 0.175 0.000 1.101 180 D HN 0.485 nan 8.370 nan 0.000 0.504 181 N N -0.577 118.200 118.700 0.129 0.000 2.348 181 N HA -0.206 4.534 4.740 -0.001 0.000 0.185 181 N C 1.391 176.938 175.510 0.062 0.000 1.019 181 N CA 1.429 54.537 53.050 0.096 0.000 0.880 181 N CB -0.399 38.145 38.487 0.095 0.000 0.965 181 N HN 0.454 nan 8.380 nan 0.000 0.437 182 S N -1.242 114.499 115.700 0.067 0.000 2.537 182 S HA -0.062 4.408 4.470 -0.001 0.000 0.240 182 S C 1.946 176.503 174.600 -0.072 0.000 0.981 182 S CA 0.763 58.964 58.200 0.001 0.000 0.948 182 S CB -0.565 62.625 63.200 -0.017 0.000 0.759 182 S HN 0.135 nan 8.310 nan 0.000 0.531 183 V N 1.194 121.064 119.914 -0.072 0.000 2.548 183 V HA -0.073 4.047 4.120 -0.001 0.000 0.249 183 V C 2.270 178.155 176.094 -0.348 0.000 1.055 183 V CA 1.518 63.624 62.300 -0.324 0.000 1.065 183 V CB -0.361 31.042 31.823 -0.700 0.000 0.681 183 V HN 0.513 nan 8.190 nan 0.000 0.462 184 V N 0.020 119.840 119.914 -0.156 0.000 2.343 184 V HA -0.212 3.908 4.120 -0.001 0.000 0.247 184 V C 2.530 178.600 176.094 -0.041 0.000 1.051 184 V CA 2.309 64.588 62.300 -0.036 0.000 1.036 184 V CB -0.694 31.148 31.823 0.032 0.000 0.654 184 V HN 0.594 nan 8.190 nan 0.000 0.451 185 E N -0.051 120.114 120.200 -0.058 0.000 2.072 185 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 185 E C 2.185 178.736 176.600 -0.082 0.000 0.982 185 E CA 1.363 57.732 56.400 -0.053 0.000 0.803 185 E CB -0.314 29.358 29.700 -0.046 0.000 0.755 185 E HN 0.506 nan 8.360 nan 0.000 0.453 186 M N -0.347 119.171 119.600 -0.138 0.000 2.082 186 M HA -0.222 4.258 4.480 -0.001 0.000 0.258 186 M C 2.293 178.524 176.300 -0.114 0.000 1.069 186 M CA 1.841 57.045 55.300 -0.161 0.000 1.102 186 M CB -0.395 32.053 32.600 -0.253 0.000 1.336 186 M HN 0.216 nan 8.290 nan 0.000 0.404 187 A N 0.289 123.041 122.820 -0.113 0.000 1.902 187 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 187 A C 2.083 179.670 177.584 0.004 0.000 1.181 187 A CA 1.795 53.820 52.037 -0.021 0.000 0.623 187 A CB -0.511 18.544 19.000 0.092 0.000 0.818 187 A HN 0.427 nan 8.150 nan 0.000 0.443 188 K N -0.200 120.198 120.400 -0.003 0.000 2.148 188 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 188 K C 0.531 177.127 176.600 -0.006 0.000 1.050 188 K CA 1.264 57.553 56.287 0.004 0.000 0.942 188 K CB -0.051 32.452 32.500 0.005 0.000 0.724 188 K HN 0.380 nan 8.250 nan 0.000 0.446 189 N N 0.670 119.357 118.700 -0.022 0.000 2.276 189 N HA 0.024 4.764 4.740 -0.001 0.000 0.212 189 N C -0.590 174.906 175.510 -0.024 0.000 1.127 189 N CA -0.016 53.019 53.050 -0.024 0.000 0.834 189 N CB 0.225 38.692 38.487 -0.034 0.000 1.014 189 N HN 0.025 nan 8.380 nan 0.000 0.491 190 L N 1.242 122.454 121.223 -0.018 0.000 2.326 190 L HA 0.254 4.594 4.340 -0.001 0.000 0.278 190 L C 0.074 176.942 176.870 -0.003 0.000 1.092 190 L CA -0.260 54.571 54.840 -0.014 0.000 0.810 190 L CB 0.643 42.696 42.059 -0.011 0.000 1.153 190 L HN -0.219 nan 8.230 nan 0.000 0.439 191 K N 5.584 125.983 120.400 -0.002 0.000 2.234 191 K HA 0.391 4.710 4.320 -0.001 0.000 0.282 191 K C -2.280 174.325 176.600 0.008 0.000 1.039 191 K CA -1.802 54.487 56.287 0.003 0.000 0.928 191 K CB 0.663 33.164 32.500 0.002 0.000 1.039 191 K HN 0.421 nan 8.250 nan 0.000 0.470 192 P HA -0.031 nan 4.420 nan 0.000 0.267 192 P C 0.032 177.341 177.300 0.015 0.000 1.200 192 P CA 0.038 63.147 63.100 0.014 0.000 0.772 192 P CB 0.504 32.212 31.700 0.013 0.000 0.855 193 S N 1.719 117.430 115.700 0.019 0.000 2.640 193 S HA 0.377 4.847 4.470 -0.001 0.000 0.262 193 S C 1.529 176.140 174.600 0.018 0.000 1.232 193 S CA 0.039 58.251 58.200 0.020 0.000 0.988 193 S CB 0.108 63.324 63.200 0.026 0.000 1.034 193 S HN 0.436 nan 8.310 nan 0.000 0.569 194 A N 1.352 124.183 122.820 0.018 0.000 1.883 194 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 194 A C 2.244 179.837 177.584 0.016 0.000 1.186 194 A CA 1.808 53.854 52.037 0.016 0.000 0.624 194 A CB -1.094 17.916 19.000 0.016 0.000 0.822 194 A HN 0.959 nan 8.150 nan 0.000 0.444 195 R N -0.911 119.599 120.500 0.018 0.000 2.339 195 R HA 0.285 4.625 4.340 -0.001 0.000 0.199 195 R C 1.010 177.320 176.300 0.017 0.000 1.018 195 R CA 0.721 56.831 56.100 0.017 0.000 1.036 195 R CB -0.782 29.529 30.300 0.018 0.000 0.899 195 R HN 0.920 nan 8.270 nan 0.000 0.473 196 G N 0.282 109.092 108.800 0.017 0.000 2.171 196 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.238 196 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.238 196 G C -0.514 174.396 174.900 0.017 0.000 1.039 196 G CA 0.058 45.167 45.100 0.015 0.000 0.759 196 G HN 0.492 nan 8.290 nan 0.000 0.501 197 E N -0.652 119.560 120.200 0.020 0.000 2.248 197 E HA 0.507 4.857 4.350 -0.001 0.000 0.267 197 E C 0.340 176.955 176.600 0.024 0.000 0.877 197 E CA -1.001 55.412 56.400 0.022 0.000 0.759 197 E CB 1.232 30.947 29.700 0.025 0.000 1.182 197 E HN 0.228 nan 8.360 nan 0.000 0.418 198 L N 3.871 125.109 121.223 0.025 0.000 2.433 198 L HA 0.136 4.475 4.340 -0.001 0.000 0.275 198 L C 0.187 177.079 176.870 0.036 0.000 1.128 198 L CA 0.146 55.004 54.840 0.030 0.000 0.875 198 L CB 0.051 42.130 42.059 0.034 0.000 1.171 198 L HN 0.285 nan 8.230 nan 0.000 0.463 199 E N 3.019 123.242 120.200 0.038 0.000 2.156 199 E HA 0.094 4.444 4.350 -0.001 0.000 0.279 199 E C 0.749 177.377 176.600 0.047 0.000 0.965 199 E CA -0.550 55.877 56.400 0.045 0.000 0.789 199 E CB 2.516 32.245 29.700 0.049 0.000 1.098 199 E HN 0.449 nan 8.360 nan 0.000 0.397 200 I N 2.997 123.592 120.570 0.042 0.000 2.361 200 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 200 I C 1.680 177.823 176.117 0.044 0.000 1.133 200 I CA 1.784 63.090 61.300 0.009 0.000 1.413 200 I CB -0.146 37.783 38.000 -0.119 0.000 1.073 200 I HN 0.439 nan 8.210 nan 0.000 0.424 201 T N 0.015 114.618 114.554 0.082 0.000 2.821 201 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 201 T C 1.595 176.353 174.700 0.096 0.000 1.046 201 T CA 1.476 63.645 62.100 0.115 0.000 1.139 201 T CB -0.365 68.576 68.868 0.121 0.000 0.871 201 T HN 0.347 nan 8.240 nan 0.000 0.454 202 D N 1.092 121.533 120.400 0.068 0.000 2.097 202 D HA -0.000 4.639 4.640 -0.001 0.000 0.195 202 D C 2.105 178.435 176.300 0.049 0.000 0.989 202 D CA 0.741 54.772 54.000 0.051 0.000 0.827 202 D CB -0.377 40.443 40.800 0.032 0.000 0.966 202 D HN 0.323 nan 8.370 nan 0.000 0.456 203 I N 1.296 121.889 120.570 0.038 0.000 2.163 203 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 203 I C 1.934 178.154 176.117 0.172 0.000 1.085 203 I CA 0.923 62.238 61.300 0.026 0.000 1.347 203 I CB -0.132 37.820 38.000 -0.080 0.000 1.044 203 I HN -0.032 nan 8.210 nan 0.000 0.408 204 N N 0.401 119.220 118.700 0.199 0.000 2.166 204 N HA -0.193 4.547 4.740 -0.001 0.000 0.186 204 N C 1.848 177.497 175.510 0.231 0.000 1.019 204 N CA 1.005 54.222 53.050 0.278 0.000 0.856 204 N CB -0.430 38.206 38.487 0.249 0.000 0.993 204 N HN 0.352 nan 8.380 nan 0.000 0.426 205 R N 0.990 121.582 120.500 0.153 0.000 2.070 205 R HA 0.017 4.356 4.340 -0.001 0.000 0.233 205 R C 2.205 178.562 176.300 0.096 0.000 1.137 205 R CA 0.914 57.081 56.100 0.112 0.000 0.945 205 R CB -0.305 30.041 30.300 0.077 0.000 0.845 205 R HN 0.117 nan 8.270 nan 0.000 0.430 206 I N 0.030 120.636 120.570 0.061 0.000 2.113 206 I HA -0.385 3.785 4.170 -0.001 0.000 0.242 206 I C 1.983 178.092 176.117 -0.013 0.000 1.057 206 I CA 1.794 63.085 61.300 -0.015 0.000 1.314 206 I CB -0.466 37.474 38.000 -0.100 0.000 1.022 206 I HN 0.285 nan 8.210 nan 0.000 0.408 207 Y N -0.264 120.049 120.300 0.021 0.000 2.224 207 Y HA -0.298 4.251 4.550 -0.000 0.000 0.289 207 Y C 2.652 178.573 175.900 0.034 0.000 1.146 207 Y CA 1.790 59.911 58.100 0.036 0.000 1.182 207 Y CB -0.220 38.287 38.460 0.079 0.000 0.983 207 Y HN 0.177 nan 8.280 nan 0.000 0.524 208 M N 0.089 119.808 119.600 0.199 0.000 2.099 208 M HA -0.235 4.245 4.480 -0.001 0.000 0.262 208 M C 1.751 178.097 176.300 0.077 0.000 1.067 208 M CA 1.858 57.232 55.300 0.124 0.000 1.124 208 M CB -0.111 32.554 32.600 0.108 0.000 1.353 208 M HN 0.215 nan 8.290 nan 0.000 0.410 209 E N 0.122 120.357 120.200 0.058 0.000 2.209 209 E HA -0.252 4.098 4.350 -0.001 0.000 0.196 209 E C 1.659 178.270 176.600 0.019 0.000 0.993 209 E CA 1.395 57.813 56.400 0.029 0.000 0.819 209 E CB -0.103 29.605 29.700 0.014 0.000 0.745 209 E HN 0.697 nan 8.360 nan 0.000 0.477 210 Q N -0.734 119.078 119.800 0.020 0.000 2.403 210 Q HA 0.100 4.439 4.340 -0.001 0.000 0.203 210 Q C 0.849 176.868 176.000 0.032 0.000 0.932 210 Q CA 0.334 56.142 55.803 0.009 0.000 0.945 210 Q CB 0.791 29.516 28.738 -0.022 0.000 1.045 210 Q HN 0.339 nan 8.270 nan 0.000 0.511 211 G N 1.966 110.794 108.800 0.046 0.000 2.249 211 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.273 211 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.273 211 G C 0.472 175.407 174.900 0.059 0.000 1.036 211 G CA 0.421 45.547 45.100 0.044 0.000 0.824 211 G HN 0.379 nan 8.290 nan 0.000 0.504 212 R N -1.431 119.132 120.500 0.106 0.000 2.543 212 R HA 0.362 4.702 4.340 -0.001 0.000 0.323 212 R C 0.240 176.624 176.300 0.141 0.000 1.002 212 R CA -0.406 55.781 56.100 0.144 0.000 1.106 212 R CB 0.675 31.115 30.300 0.233 0.000 1.280 212 R HN 0.296 nan 8.270 nan 0.000 0.549 213 L N 1.401 122.682 121.223 0.098 0.000 2.277 213 L HA 0.362 4.702 4.340 -0.001 0.000 0.284 213 L C -0.544 176.307 176.870 -0.031 0.000 1.028 213 L CA -0.137 54.728 54.840 0.042 0.000 0.835 213 L CB 1.492 43.610 42.059 0.097 0.000 1.215 213 L HN -0.072 nan 8.230 nan 0.000 0.425 214 S N 3.058 118.699 115.700 -0.098 0.000 2.617 214 S HA 0.658 5.127 4.470 -0.001 0.000 0.269 214 S C -0.445 174.007 174.600 -0.247 0.000 1.292 214 S CA -0.626 57.468 58.200 -0.176 0.000 1.010 214 S CB 1.665 64.740 63.200 -0.209 0.000 0.944 214 S HN 0.392 nan 8.310 nan 0.000 0.536 215 V N 1.778 121.474 119.914 -0.364 0.000 2.443 215 V HA 0.583 4.703 4.120 -0.001 0.000 0.293 215 V C 0.080 175.793 176.094 -0.636 0.000 1.021 215 V CA -0.862 61.154 62.300 -0.474 0.000 0.848 215 V CB 1.146 32.657 31.823 -0.519 0.000 0.998 215 V HN 1.002 nan 8.190 nan 0.000 0.424 216 A N 6.255 128.636 122.820 -0.731 0.000 2.362 216 A HA 0.693 5.013 4.320 -0.001 0.000 0.276 216 A C -0.183 177.072 177.584 -0.548 0.000 1.153 216 A CA -0.238 51.331 52.037 -0.780 0.000 0.813 216 A CB 0.415 18.569 19.000 -1.411 0.000 1.081 216 A HN 0.913 nan 8.150 nan 0.000 0.507 217 M N 3.722 123.078 119.600 -0.407 0.000 2.157 217 M HA 0.492 4.972 4.480 -0.001 0.000 0.354 217 M C -0.914 175.262 176.300 -0.206 0.000 1.170 217 M CA -0.049 55.120 55.300 -0.217 0.000 1.060 217 M CB 0.480 32.987 32.600 -0.155 0.000 1.615 217 M HN 0.700 nan 8.290 nan 0.000 0.460 218 M N 5.238 124.738 119.600 -0.166 0.000 2.131 218 M HA 0.349 4.829 4.480 -0.001 0.000 0.345 218 M C 0.317 176.600 176.300 -0.029 0.000 1.060 218 M CA -0.469 54.571 55.300 -0.433 0.000 1.011 218 M CB 0.881 33.268 32.600 -0.354 0.000 1.328 218 M HN 0.878 nan 8.290 nan 0.000 0.396 219 G N 1.656 110.528 108.800 0.121 0.000 3.227 219 G HA2 0.354 4.314 3.960 -0.001 0.000 0.171 219 G HA3 0.354 4.314 3.960 -0.001 0.000 0.171 219 G C -0.327 174.721 174.900 0.246 0.000 1.463 219 G CA -0.615 44.575 45.100 0.149 0.000 1.016 219 G HN 0.624 nan 8.290 nan 0.000 0.594 220 R N 0.187 120.792 120.500 0.175 0.000 2.538 220 R HA 0.363 4.703 4.340 -0.001 0.000 0.282 220 R C 1.136 177.543 176.300 0.180 0.000 1.009 220 R CA 1.431 57.615 56.100 0.140 0.000 1.063 220 R CB -0.129 30.222 30.300 0.084 0.000 0.945 220 R HN 1.148 nan 8.270 nan 0.000 0.414 221 G N 2.690 111.580 108.800 0.150 0.000 2.232 221 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.226 221 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.226 221 G C -0.611 174.322 174.900 0.055 0.000 0.996 221 G CA -0.107 45.033 45.100 0.068 0.000 0.626 221 G HN 0.581 nan 8.290 nan 0.000 0.509 222 Y N 1.488 121.932 120.300 0.239 0.000 2.334 222 Y HA 0.672 5.222 4.550 -0.000 0.000 0.328 222 Y C 0.634 176.785 175.900 0.418 0.000 1.130 222 Y CA 0.065 58.363 58.100 0.330 0.000 1.163 222 Y CB 1.919 40.606 38.460 0.379 0.000 1.207 222 Y HN 0.484 nan 8.280 nan 0.000 0.471 223 A N 2.918 126.045 122.820 0.512 0.000 2.350 223 A HA 0.655 4.975 4.320 -0.001 0.000 0.324 223 A C -2.120 175.525 177.584 0.100 0.000 1.118 223 A CA -0.573 51.598 52.037 0.222 0.000 0.783 223 A CB 0.685 19.598 19.000 -0.144 0.000 1.236 223 A HN 0.803 nan 8.150 nan 0.000 0.457 224 W N 3.498 124.486 121.300 -0.521 0.000 2.756 224 W HA 0.636 5.296 4.660 -0.001 0.000 0.333 224 W C -2.339 173.849 176.519 -0.552 0.000 1.025 224 W CA -0.767 56.148 57.345 -0.716 0.000 1.246 224 W CB 1.056 29.794 29.460 -1.204 0.000 1.358 224 W HN 0.525 nan 8.180 nan 0.000 0.444 225 L N 6.039 126.763 121.223 -0.831 0.000 2.307 225 L HA 0.423 4.763 4.340 -0.001 0.000 0.284 225 L C 0.039 176.332 176.870 -0.962 0.000 1.023 225 L CA -0.546 53.828 54.840 -0.778 0.000 0.810 225 L CB 1.335 43.114 42.059 -0.466 0.000 1.231 225 L HN 0.268 nan 8.230 nan 0.000 0.423 226 D N 0.645 120.530 120.400 -0.858 0.000 2.192 226 D HA 0.260 4.900 4.640 -0.001 0.000 0.246 226 D C 0.013 176.122 176.300 -0.319 0.000 1.042 226 D CA -0.278 53.382 54.000 -0.566 0.000 0.847 226 D CB 1.952 42.460 40.800 -0.487 0.000 1.186 226 D HN 0.580 nan 8.370 nan 0.000 0.461 227 T N 0.431 114.859 114.554 -0.211 0.000 3.285 227 T HA 0.366 4.716 4.350 -0.001 0.000 0.232 227 T C 1.425 176.073 174.700 -0.087 0.000 0.973 227 T CA -0.464 61.553 62.100 -0.139 0.000 1.023 227 T CB 0.345 69.146 68.868 -0.111 0.000 1.158 227 T HN 0.307 nan 8.240 nan 0.000 0.590 228 G N 2.238 110.980 108.800 -0.096 0.000 2.453 228 G HA2 0.045 4.005 3.960 -0.001 0.000 0.215 228 G HA3 0.045 4.005 3.960 -0.001 0.000 0.215 228 G C 0.863 175.744 174.900 -0.031 0.000 1.201 228 G CA 1.077 46.136 45.100 -0.068 0.000 0.784 228 G HN 0.792 nan 8.290 nan 0.000 0.545 229 T N -4.485 110.060 114.554 -0.016 0.000 2.905 229 T HA 0.406 4.756 4.350 -0.001 0.000 0.283 229 T C 0.978 175.765 174.700 0.146 0.000 1.031 229 T CA -0.297 61.831 62.100 0.046 0.000 1.002 229 T CB 1.264 70.123 68.868 -0.015 0.000 1.200 229 T HN 0.316 nan 8.240 nan 0.000 0.560 230 H N -0.653 118.394 119.070 -0.038 0.000 2.387 230 H HA -0.113 4.443 4.556 -0.001 0.000 0.299 230 H C 2.229 177.538 175.328 -0.032 0.000 1.099 230 H CA 1.304 57.336 56.048 -0.027 0.000 1.315 230 H CB 0.158 29.911 29.762 -0.014 0.000 1.380 230 H HN 0.445 nan 8.280 nan 0.000 0.513 231 Q N 0.803 120.658 119.800 0.092 0.000 2.046 231 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 231 Q C 2.615 178.611 176.000 -0.008 0.000 0.975 231 Q CA 1.925 57.744 55.803 0.026 0.000 0.836 231 Q CB -0.037 28.701 28.738 -0.001 0.000 0.896 231 Q HN 0.450 nan 8.270 nan 0.000 0.428 232 S N -0.609 115.074 115.700 -0.027 0.000 2.428 232 S HA -0.099 4.371 4.470 -0.001 0.000 0.230 232 S C 1.822 176.377 174.600 -0.076 0.000 1.014 232 S CA 0.771 58.928 58.200 -0.071 0.000 0.957 232 S CB -0.361 62.776 63.200 -0.105 0.000 0.784 232 S HN 0.302 nan 8.310 nan 0.000 0.499 233 L N 1.328 122.523 121.223 -0.046 0.000 2.056 233 L HA 0.243 4.582 4.340 -0.001 0.000 0.207 233 L C 2.197 179.042 176.870 -0.042 0.000 1.078 233 L CA 1.420 56.228 54.840 -0.053 0.000 0.749 233 L CB -0.368 41.664 42.059 -0.044 0.000 0.901 233 L HN 0.407 nan 8.230 nan 0.000 0.433 234 I N -1.333 119.224 120.570 -0.023 0.000 2.617 234 I HA -0.194 3.975 4.170 -0.001 0.000 0.256 234 I C 2.070 178.176 176.117 -0.018 0.000 1.167 234 I CA 0.812 62.103 61.300 -0.014 0.000 1.469 234 I CB 0.081 38.080 38.000 -0.002 0.000 1.098 234 I HN 0.383 nan 8.210 nan 0.000 0.436 235 E N 0.774 120.957 120.200 -0.029 0.000 2.107 235 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 235 E C 2.249 178.837 176.600 -0.021 0.000 0.982 235 E CA 1.146 57.528 56.400 -0.030 0.000 0.809 235 E CB -0.098 29.571 29.700 -0.052 0.000 0.756 235 E HN 0.584 nan 8.360 nan 0.000 0.459 236 A N 0.796 123.583 122.820 -0.055 0.000 1.877 236 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 236 A C 2.329 179.912 177.584 -0.002 0.000 1.186 236 A CA 1.606 53.611 52.037 -0.053 0.000 0.620 236 A CB -0.469 18.443 19.000 -0.147 0.000 0.822 236 A HN 0.112 nan 8.150 nan 0.000 0.443 237 S N 0.552 116.242 115.700 -0.016 0.000 2.368 237 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 237 S C 1.915 176.485 174.600 -0.050 0.000 1.030 237 S CA 1.319 59.529 58.200 0.017 0.000 0.999 237 S CB -0.446 62.784 63.200 0.051 0.000 0.844 237 S HN 0.646 nan 8.310 nan 0.000 0.459 238 N N 0.892 119.566 118.700 -0.042 0.000 2.142 238 N HA -0.042 4.698 4.740 -0.001 0.000 0.186 238 N C 1.458 176.919 175.510 -0.081 0.000 1.023 238 N CA 0.872 53.875 53.050 -0.079 0.000 0.852 238 N CB -0.529 37.936 38.487 -0.036 0.000 0.998 238 N HN 0.409 nan 8.380 nan 0.000 0.424 239 F N 2.262 122.122 119.950 -0.151 0.000 2.069 239 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 239 F C 2.047 177.725 175.800 -0.204 0.000 1.113 239 F CA 1.155 59.056 58.000 -0.165 0.000 1.214 239 F CB -0.259 38.649 39.000 -0.153 0.000 0.978 239 F HN -0.132 nan 8.300 nan 0.000 0.474 240 I N 1.073 121.456 120.570 -0.311 0.000 2.179 240 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 240 I C 2.793 178.650 176.117 -0.434 0.000 1.088 240 I CA 1.504 62.590 61.300 -0.357 0.000 1.357 240 I CB -2.302 35.706 38.000 0.014 0.000 1.051 240 I HN 0.282 nan 8.210 nan 0.000 0.409 241 A N 0.352 122.816 122.820 -0.593 0.000 1.902 241 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 241 A C 2.456 179.737 177.584 -0.506 0.000 1.181 241 A CA 2.417 53.900 52.037 -0.925 0.000 0.623 241 A CB -1.051 17.305 19.000 -1.073 0.000 0.818 241 A HN 0.427 nan 8.150 nan 0.000 0.443 242 T N 0.408 114.723 114.554 -0.399 0.000 2.701 242 T HA -0.084 4.265 4.350 -0.001 0.000 0.263 242 T C 1.814 176.328 174.700 -0.310 0.000 1.040 242 T CA 1.404 63.329 62.100 -0.292 0.000 1.147 242 T CB -0.279 68.459 68.868 -0.216 0.000 0.865 242 T HN 0.284 nan 8.240 nan 0.000 0.426 243 I N 1.798 122.083 120.570 -0.476 0.000 2.163 243 I HA -0.121 4.049 4.170 -0.001 0.000 0.243 243 I C 2.438 178.392 176.117 -0.272 0.000 1.085 243 I CA 1.383 62.417 61.300 -0.444 0.000 1.347 243 I CB -1.289 36.247 38.000 -0.773 0.000 1.044 243 I HN 0.406 nan 8.210 nan 0.000 0.408 244 E N 0.261 120.297 120.200 -0.273 0.000 2.051 244 E HA -0.261 4.088 4.350 -0.001 0.000 0.192 244 E C 2.103 178.642 176.600 -0.102 0.000 0.991 244 E CA 1.343 57.646 56.400 -0.161 0.000 0.799 244 E CB -0.133 29.491 29.700 -0.126 0.000 0.748 244 E HN 0.555 nan 8.360 nan 0.000 0.449 245 E N 0.632 120.756 120.200 -0.127 0.000 2.107 245 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 245 E C 2.095 178.663 176.600 -0.055 0.000 0.982 245 E CA 0.604 56.960 56.400 -0.075 0.000 0.809 245 E CB 0.261 29.903 29.700 -0.097 0.000 0.756 245 E HN 0.018 nan 8.360 nan 0.000 0.459 246 R N -0.187 120.267 120.500 -0.077 0.000 2.161 246 R HA 0.043 4.383 4.340 -0.001 0.000 0.213 246 R C 1.354 177.637 176.300 -0.028 0.000 1.055 246 R CA 0.714 56.784 56.100 -0.050 0.000 0.996 246 R CB 0.136 30.400 30.300 -0.060 0.000 0.901 246 R HN 0.306 nan 8.270 nan 0.000 0.456 247 Q N -0.692 119.089 119.800 -0.031 0.000 2.159 247 Q HA 0.187 4.527 4.340 -0.001 0.000 0.217 247 Q C 0.252 176.269 176.000 0.029 0.000 0.818 247 Q CA 0.162 55.967 55.803 0.003 0.000 1.008 247 Q CB 1.415 30.159 28.738 0.010 0.000 1.148 247 Q HN 0.388 nan 8.270 nan 0.000 0.491 248 G N 2.100 110.919 108.800 0.031 0.000 2.321 248 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.287 248 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.287 248 G C -0.103 174.887 174.900 0.150 0.000 1.018 248 G CA 0.884 46.035 45.100 0.085 0.000 0.855 248 G HN 0.270 nan 8.290 nan 0.000 0.507 249 L N -3.633 117.644 121.223 0.090 0.000 2.350 249 L HA 0.904 5.243 4.340 -0.001 0.000 0.260 249 L C -0.299 176.517 176.870 -0.090 0.000 1.015 249 L CA -2.065 52.835 54.840 0.100 0.000 0.821 249 L CB 0.943 43.064 42.059 0.103 0.000 1.370 249 L HN 0.054 nan 8.230 nan 0.000 0.416 250 K N 0.941 121.201 120.400 -0.234 0.000 2.138 250 K HA 0.710 5.030 4.320 -0.001 0.000 0.263 250 K C -0.985 175.540 176.600 -0.126 0.000 0.965 250 K CA -0.867 55.212 56.287 -0.347 0.000 0.868 250 K CB 2.483 34.544 32.500 -0.731 0.000 1.083 250 K HN 0.457 nan 8.250 nan 0.000 0.443 251 V N 2.196 122.075 119.914 -0.058 0.000 2.407 251 V HA 0.048 4.168 4.120 -0.001 0.000 0.278 251 V C 0.143 176.245 176.094 0.013 0.000 1.037 251 V CA -0.338 62.020 62.300 0.097 0.000 0.900 251 V CB 1.057 32.990 31.823 0.184 0.000 0.983 251 V HN 0.990 nan 8.190 nan 0.000 0.459 252 S N 2.070 117.767 115.700 -0.005 0.000 3.682 252 S HA -0.188 4.282 4.470 -0.001 0.000 0.354 252 S C 0.228 174.678 174.600 -0.250 0.000 1.034 252 S CA 0.637 58.754 58.200 -0.138 0.000 1.084 252 S CB -1.121 61.929 63.200 -0.250 0.000 0.903 252 S HN 1.053 nan 8.310 nan 0.000 0.470 253 C N 2.208 121.376 119.300 -0.220 0.000 2.256 253 C HA 0.479 4.939 4.460 -0.001 0.000 0.333 253 C C -0.526 174.273 174.990 -0.318 0.000 1.183 253 C CA -2.038 56.834 59.018 -0.245 0.000 1.692 253 C CB -0.074 27.474 27.740 -0.321 0.000 2.274 253 C HN 0.371 nan 8.230 nan 0.000 0.509 254 P HA -0.097 nan 4.420 nan 0.000 0.218 254 P C 1.130 177.978 177.300 -0.754 0.000 1.148 254 P CA 1.480 64.070 63.100 -0.851 0.000 0.822 254 P CB 0.261 30.895 31.700 -1.776 0.000 0.784 255 E N -0.294 119.554 120.200 -0.586 0.000 2.047 255 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 255 E C 2.073 178.633 176.600 -0.066 0.000 0.987 255 E CA 1.095 57.346 56.400 -0.249 0.000 0.799 255 E CB -0.684 29.023 29.700 0.012 0.000 0.752 255 E HN 0.404 nan 8.360 nan 0.000 0.449 256 E N 0.561 120.735 120.200 -0.045 0.000 2.051 256 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 256 E C 1.986 178.581 176.600 -0.009 0.000 0.991 256 E CA 1.182 57.612 56.400 0.050 0.000 0.799 256 E CB -0.116 29.630 29.700 0.077 0.000 0.748 256 E HN 0.247 nan 8.360 nan 0.000 0.449 257 I N 0.924 121.417 120.570 -0.128 0.000 2.252 257 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 257 I C 2.584 178.520 176.117 -0.302 0.000 1.102 257 I CA 0.948 62.132 61.300 -0.194 0.000 1.385 257 I CB -0.313 37.570 38.000 -0.195 0.000 1.064 257 I HN 0.198 nan 8.210 nan 0.000 0.414 258 A N 0.503 123.191 122.820 -0.220 0.000 1.972 258 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 258 A C 2.195 179.720 177.584 -0.099 0.000 1.169 258 A CA 1.401 53.335 52.037 -0.171 0.000 0.635 258 A CB -0.808 18.271 19.000 0.131 0.000 0.810 258 A HN 0.450 nan 8.150 nan 0.000 0.446 259 F N 0.729 120.596 119.950 -0.140 0.000 2.128 259 F HA -0.071 4.456 4.527 -0.001 0.000 0.295 259 F C 2.261 177.983 175.800 -0.129 0.000 1.100 259 F CA 1.421 59.370 58.000 -0.085 0.000 1.260 259 F CB -0.140 38.835 39.000 -0.041 0.000 1.009 259 F HN 0.055 nan 8.300 nan 0.000 0.476 260 R N 0.860 121.201 120.500 -0.266 0.000 2.152 260 R HA -0.083 4.257 4.340 -0.001 0.000 0.232 260 R C 1.480 177.558 176.300 -0.369 0.000 1.117 260 R CA 1.102 56.993 56.100 -0.348 0.000 0.981 260 R CB -0.816 29.373 30.300 -0.185 0.000 0.870 260 R HN 0.382 nan 8.270 nan 0.000 0.451 261 K N 0.680 120.800 120.400 -0.466 0.000 2.397 261 K HA 0.142 4.462 4.320 -0.001 0.000 0.202 261 K C -0.219 176.172 176.600 -0.349 0.000 1.022 261 K CA -0.241 55.746 56.287 -0.499 0.000 1.141 261 K CB 0.343 32.323 32.500 -0.867 0.000 0.857 261 K HN 0.077 nan 8.250 nan 0.000 0.514 262 N N 0.494 119.028 118.700 -0.277 0.000 2.747 262 N HA -0.209 4.531 4.740 -0.001 0.000 0.249 262 N C 0.218 175.844 175.510 0.193 0.000 1.107 262 N CA 0.866 53.876 53.050 -0.067 0.000 0.707 262 N CB -1.810 36.653 38.487 -0.040 0.000 1.054 262 N HN 0.346 nan 8.380 nan 0.000 0.555 263 F N 0.276 120.243 119.950 0.029 0.000 2.367 263 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 263 F C 1.663 177.522 175.800 0.098 0.000 1.094 263 F CA 0.257 58.296 58.000 0.065 0.000 1.409 263 F CB 0.178 39.229 39.000 0.085 0.000 1.064 263 F HN 0.152 nan 8.300 nan 0.000 0.528 264 I N -2.182 118.564 120.570 0.294 0.000 3.102 264 I HA 0.426 4.596 4.170 -0.001 0.000 0.310 264 I C -1.289 174.999 176.117 0.285 0.000 1.246 264 I CA -1.291 60.165 61.300 0.261 0.000 0.979 264 I CB 2.018 40.187 38.000 0.282 0.000 1.267 264 I HN -0.157 nan 8.210 nan 0.000 0.451 265 N N 2.286 121.142 118.700 0.260 0.000 2.671 265 N HA 0.621 5.361 4.740 -0.001 0.000 0.303 265 N C 0.643 176.322 175.510 0.282 0.000 1.277 265 N CA -0.217 53.019 53.050 0.310 0.000 0.933 265 N CB 1.042 39.641 38.487 0.186 0.000 1.190 265 N HN 0.786 nan 8.380 nan 0.000 0.600 266 A N -0.959 122.008 122.820 0.245 0.000 1.933 266 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 266 A C 1.862 179.424 177.584 -0.037 0.000 1.175 266 A CA 1.136 53.154 52.037 -0.032 0.000 0.628 266 A CB -0.764 18.239 19.000 0.005 0.000 0.814 266 A HN 0.657 nan 8.150 nan 0.000 0.444 267 Q N -0.206 119.613 119.800 0.032 0.000 2.119 267 Q HA -0.204 4.136 4.340 -0.001 0.000 0.201 267 Q C 2.099 178.118 176.000 0.031 0.000 0.972 267 Q CA 1.787 57.605 55.803 0.025 0.000 0.847 267 Q CB -0.384 28.378 28.738 0.039 0.000 0.903 267 Q HN 0.856 nan 8.270 nan 0.000 0.433 268 Q N -0.197 119.638 119.800 0.059 0.000 2.123 268 Q HA -0.057 4.283 4.340 -0.001 0.000 0.199 268 Q C 2.313 178.356 176.000 0.070 0.000 0.966 268 Q CA 1.048 56.898 55.803 0.078 0.000 0.845 268 Q CB -0.020 28.790 28.738 0.119 0.000 0.907 268 Q HN 0.113 nan 8.270 nan 0.000 0.439 269 V N 1.348 121.279 119.914 0.028 0.000 2.282 269 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 269 V C 2.153 178.239 176.094 -0.013 0.000 1.057 269 V CA 1.846 64.132 62.300 -0.024 0.000 1.032 269 V CB -0.506 31.173 31.823 -0.239 0.000 0.645 269 V HN 0.349 nan 8.190 nan 0.000 0.447 270 I N -0.267 120.282 120.570 -0.035 0.000 2.208 270 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 270 I C 2.574 178.699 176.117 0.013 0.000 1.097 270 I CA 1.637 62.926 61.300 -0.017 0.000 1.363 270 I CB -0.462 37.524 38.000 -0.023 0.000 1.051 270 I HN 0.410 nan 8.210 nan 0.000 0.413 271 E N 0.690 120.905 120.200 0.024 0.000 2.077 271 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 271 E C 2.324 178.951 176.600 0.044 0.000 0.989 271 E CA 1.207 57.625 56.400 0.031 0.000 0.800 271 E CB -0.205 29.515 29.700 0.033 0.000 0.746 271 E HN 0.517 nan 8.360 nan 0.000 0.452 272 L N 0.556 121.821 121.223 0.071 0.000 2.141 272 L HA -0.084 4.256 4.340 -0.001 0.000 0.209 272 L C 2.507 179.431 176.870 0.089 0.000 1.094 272 L CA 0.784 55.686 54.840 0.103 0.000 0.763 272 L CB -0.394 41.778 42.059 0.187 0.000 0.908 272 L HN 0.090 nan 8.230 nan 0.000 0.437 273 A N 0.279 123.143 122.820 0.074 0.000 2.168 273 A HA 0.004 4.324 4.320 -0.001 0.000 0.215 273 A C 2.320 179.932 177.584 0.047 0.000 1.152 273 A CA 1.156 53.237 52.037 0.072 0.000 0.716 273 A CB -0.880 18.155 19.000 0.059 0.000 0.794 273 A HN 0.429 nan 8.150 nan 0.000 0.465 274 G N 0.870 109.690 108.800 0.034 0.000 2.453 274 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.215 274 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.215 274 G C -0.321 174.588 174.900 0.015 0.000 1.201 274 G CA 1.179 46.292 45.100 0.021 0.000 0.784 274 G HN 0.518 nan 8.290 nan 0.000 0.545 275 P HA 0.082 nan 4.420 nan 0.000 0.230 275 P C 1.198 178.490 177.300 -0.013 0.000 1.158 275 P CA 0.642 63.741 63.100 -0.003 0.000 0.769 275 P CB -0.004 31.693 31.700 -0.005 0.000 0.807 276 L N -1.087 120.132 121.223 -0.006 0.000 2.700 276 L HA 0.148 4.488 4.340 -0.001 0.000 0.234 276 L C 1.664 178.552 176.870 0.029 0.000 1.156 276 L CA 0.238 55.069 54.840 -0.015 0.000 0.946 276 L CB -0.437 41.599 42.059 -0.039 0.000 1.216 276 L HN -0.018 nan 8.230 nan 0.000 0.493 277 S N -1.449 114.267 115.700 0.026 0.000 2.603 277 S HA -0.018 4.452 4.470 -0.001 0.000 0.220 277 S C 1.552 176.169 174.600 0.029 0.000 0.967 277 S CA 0.175 58.396 58.200 0.035 0.000 0.920 277 S CB -0.080 63.136 63.200 0.025 0.000 0.773 277 S HN 0.364 nan 8.310 nan 0.000 0.529 278 K N 1.401 121.813 120.400 0.020 0.000 2.444 278 K HA 0.145 4.464 4.320 -0.001 0.000 0.193 278 K C 0.097 176.711 176.600 0.024 0.000 1.024 278 K CA 0.253 56.550 56.287 0.017 0.000 1.077 278 K CB 0.026 32.529 32.500 0.005 0.000 0.833 278 K HN 0.749 nan 8.250 nan 0.000 0.517 279 N N -1.878 116.846 118.700 0.039 0.000 2.831 279 N HA 0.102 4.841 4.740 -0.001 0.000 0.276 279 N C -0.251 175.313 175.510 0.090 0.000 1.416 279 N CA -0.705 52.377 53.050 0.053 0.000 0.799 279 N CB 0.465 38.975 38.487 0.039 0.000 1.554 279 N HN -0.354 nan 8.380 nan 0.000 0.541 280 D N -1.090 119.368 120.400 0.096 0.000 2.263 280 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 280 D C 1.014 177.417 176.300 0.172 0.000 0.971 280 D CA 1.096 55.167 54.000 0.118 0.000 0.867 280 D CB -0.278 40.582 40.800 0.100 0.000 0.929 280 D HN 0.573 nan 8.370 nan 0.000 0.492 281 Y N 1.061 121.376 120.300 0.025 0.000 2.163 281 Y HA -0.135 4.414 4.550 -0.000 0.000 0.288 281 Y C 2.455 178.402 175.900 0.078 0.000 1.136 281 Y CA 1.506 59.620 58.100 0.023 0.000 1.147 281 Y CB -0.085 38.362 38.460 -0.022 0.000 0.987 281 Y HN -0.009 nan 8.280 nan 0.000 0.509 282 G N -0.114 108.877 108.800 0.318 0.000 2.408 282 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 282 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 282 G C 1.524 176.521 174.900 0.162 0.000 1.150 282 G CA 0.870 46.095 45.100 0.209 0.000 0.776 282 G HN 0.316 nan 8.290 nan 0.000 0.542 283 K N -0.788 119.699 120.400 0.145 0.000 2.097 283 K HA -0.022 4.297 4.320 -0.001 0.000 0.205 283 K C 2.090 178.752 176.600 0.104 0.000 1.050 283 K CA 0.886 57.232 56.287 0.099 0.000 0.938 283 K CB -0.345 32.204 32.500 0.082 0.000 0.718 283 K HN 0.406 nan 8.250 nan 0.000 0.442 284 Y N 1.462 121.773 120.300 0.019 0.000 2.207 284 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 284 Y C 1.585 177.470 175.900 -0.025 0.000 1.156 284 Y CA 1.374 59.464 58.100 -0.016 0.000 1.182 284 Y CB -0.005 38.419 38.460 -0.059 0.000 0.979 284 Y HN -0.056 nan 8.280 nan 0.000 0.521 285 L N -0.628 120.707 121.223 0.187 0.000 2.141 285 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 285 L C 2.258 179.086 176.870 -0.071 0.000 1.094 285 L CA 0.909 55.794 54.840 0.075 0.000 0.763 285 L CB -0.517 41.627 42.059 0.143 0.000 0.908 285 L HN 0.309 nan 8.230 nan 0.000 0.437 286 L N -0.431 120.767 121.223 -0.042 0.000 2.023 286 L HA -0.167 4.173 4.340 -0.001 0.000 0.205 286 L C 2.609 179.413 176.870 -0.109 0.000 1.073 286 L CA 1.206 56.004 54.840 -0.070 0.000 0.745 286 L CB -0.500 41.542 42.059 -0.028 0.000 0.900 286 L HN 0.130 nan 8.230 nan 0.000 0.435 287 K N -0.012 120.316 120.400 -0.121 0.000 2.059 287 K HA -0.289 4.031 4.320 -0.001 0.000 0.212 287 K C 2.152 178.632 176.600 -0.200 0.000 1.050 287 K CA 2.170 58.364 56.287 -0.156 0.000 0.927 287 K CB -0.316 32.070 32.500 -0.190 0.000 0.714 287 K HN 0.277 nan 8.250 nan 0.000 0.447 288 M N 0.523 119.949 119.600 -0.291 0.000 2.149 288 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 288 M C 1.364 177.568 176.300 -0.161 0.000 1.064 288 M CA 1.521 56.664 55.300 -0.262 0.000 1.102 288 M CB 0.198 32.623 32.600 -0.291 0.000 1.369 288 M HN -0.050 nan 8.290 nan 0.000 0.408 289 V N 2.102 121.884 119.914 -0.220 0.000 3.415 289 V HA 0.080 4.199 4.120 -0.001 0.000 0.325 289 V C 0.373 176.405 176.094 -0.104 0.000 1.313 289 V CA 0.223 62.371 62.300 -0.252 0.000 1.228 289 V CB -0.996 30.590 31.823 -0.395 0.000 1.131 289 V HN 0.488 nan 8.190 nan 0.000 0.433 290 K N 0.000 120.359 120.400 -0.069 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 290 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543