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 1rkx_1_C DATA FIRST_RESID 2 DATA SEQUENCE INNSFWQGKR VFVTGHTGFK GGWLSLWLQT MGATVKGYSL TAPTVPSLFE DATA SEQUENCE TARVADGMQS EIGDIRDQNK LLESIREFQP EIVFHMAAQP LVRLSYSEPV DATA SEQUENCE ETYSTNVMGT VYLLEAIRHV GGVKAVVNIT SDKCYDNKEW IWGYRENEAM DATA SEQUENCE GGYDPYSNSK GCAELVTSSY RNSFFNPANY GQHGTAVATV RAGNVIGGGD DATA SEQUENCE WALDRIVPDI LRAFEQSQPV IIRNPHAIRP WQHVLEPLSG YLLLAQKLYT DATA SEQUENCE DGAEYAEGWN FGPNDADATP VKNIVEQMVK YWGEGASWQL XXXXXPHEAH DATA SEQUENCE YLKLDCSKAK MQLGWHPRWN LNTTLEYIVG WHKNWLSGTD MHEYSITEIN DATA SEQUENCE NYMNTK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.233 176.117 0.194 0.000 1.063 2 I CA 0.000 61.389 61.300 0.149 0.000 1.566 2 I CB 0.000 38.078 38.000 0.130 0.000 1.214 3 N N 5.959 124.779 118.700 0.199 0.000 2.402 3 N HA 0.177 4.868 4.740 -0.081 0.000 0.252 3 N C 0.604 176.331 175.510 0.362 0.000 1.118 3 N CA 0.108 53.282 53.050 0.206 0.000 0.945 3 N CB 0.809 39.360 38.487 0.105 0.000 1.147 3 N HN 0.540 nan 8.380 nan 0.000 0.495 4 N N 1.759 120.645 118.700 0.310 0.000 2.166 4 N HA -0.179 4.513 4.740 -0.081 0.000 0.186 4 N C 1.553 177.235 175.510 0.288 0.000 1.019 4 N CA 0.795 54.049 53.050 0.340 0.000 0.856 4 N CB -0.228 38.399 38.487 0.233 0.000 0.993 4 N HN 0.516 nan 8.380 nan 0.000 0.426 5 S N 0.871 116.687 115.700 0.193 0.000 2.365 5 S HA -0.179 4.243 4.470 -0.081 0.000 0.225 5 S C 1.812 176.458 174.600 0.076 0.000 1.039 5 S CA 0.930 59.203 58.200 0.120 0.000 1.033 5 S CB -0.510 62.745 63.200 0.092 0.000 0.887 5 S HN 0.354 nan 8.310 nan 0.000 0.447 6 F N 0.636 120.531 119.950 -0.091 0.000 2.120 6 F HA -0.116 4.364 4.527 -0.080 0.000 0.300 6 F C 1.568 177.109 175.800 -0.431 0.000 1.095 6 F CA 1.907 59.713 58.000 -0.323 0.000 1.249 6 F CB -0.649 38.052 39.000 -0.499 0.000 0.995 6 F HN 0.338 nan 8.300 nan 0.000 0.480 7 W N 0.408 121.672 121.300 -0.060 0.000 2.595 7 W HA -0.012 4.599 4.660 -0.081 0.000 0.257 7 W C 1.018 177.450 176.519 -0.145 0.000 1.267 7 W CA 0.185 57.444 57.345 -0.142 0.000 1.300 7 W CB -0.804 28.683 29.460 0.045 0.000 1.120 7 W HN -0.075 nan 8.180 nan 0.000 0.618 8 Q N 0.960 120.790 119.800 0.050 0.000 2.239 8 Q HA 0.242 4.534 4.340 -0.081 0.000 0.286 8 Q C 1.282 177.256 176.000 -0.042 0.000 1.102 8 Q CA 1.610 57.433 55.803 0.033 0.000 0.936 8 Q CB 0.299 29.053 28.738 0.026 0.000 1.127 8 Q HN 0.362 nan 8.270 nan 0.000 0.380 9 G N 3.250 112.055 108.800 0.009 0.000 2.184 9 G HA2 -0.258 3.653 3.960 -0.081 0.000 0.264 9 G HA3 -0.258 3.653 3.960 -0.081 0.000 0.264 9 G C -0.169 174.706 174.900 -0.041 0.000 0.975 9 G CA 0.229 45.321 45.100 -0.012 0.000 0.642 9 G HN 0.522 nan 8.290 nan 0.000 0.536 10 K N 0.821 121.179 120.400 -0.070 0.000 2.350 10 K HA 0.282 4.554 4.320 -0.081 0.000 0.279 10 K C 0.804 177.456 176.600 0.087 0.000 1.027 10 K CA -0.220 56.011 56.287 -0.093 0.000 0.969 10 K CB 0.540 32.897 32.500 -0.238 0.000 0.954 10 K HN 0.413 nan 8.250 nan 0.000 0.474 11 R N 1.731 122.271 120.500 0.067 0.000 2.220 11 R HA 0.243 4.535 4.340 -0.081 0.000 0.340 11 R C -0.414 176.117 176.300 0.384 0.000 1.076 11 R CA -0.446 55.737 56.100 0.138 0.000 0.920 11 R CB 0.519 30.657 30.300 -0.269 0.000 1.062 11 R HN 0.171 nan 8.270 nan 0.000 0.469 12 V N 4.684 124.949 119.914 0.585 0.000 2.448 12 V HA 0.331 4.402 4.120 -0.081 0.000 0.295 12 V C -0.620 175.804 176.094 0.550 0.000 1.025 12 V CA -0.831 61.809 62.300 0.568 0.000 0.859 12 V CB 1.387 33.519 31.823 0.514 0.000 0.988 12 V HN 0.522 nan 8.190 nan 0.000 0.431 13 F N 5.194 125.354 119.950 0.350 0.000 2.427 13 F HA 0.723 5.202 4.527 -0.081 0.000 0.346 13 F C -0.334 175.572 175.800 0.176 0.000 1.120 13 F CA -0.468 57.614 58.000 0.137 0.000 1.033 13 F CB 1.504 40.612 39.000 0.180 0.000 1.126 13 F HN 0.265 nan 8.300 nan 0.000 0.462 14 V N 5.043 124.768 119.914 -0.315 0.000 2.376 14 V HA 0.306 4.377 4.120 -0.081 0.000 0.287 14 V C -0.169 175.803 176.094 -0.203 0.000 1.015 14 V CA -0.752 61.494 62.300 -0.089 0.000 0.834 14 V CB 1.621 33.436 31.823 -0.013 0.000 1.001 14 V HN 0.854 nan 8.190 nan 0.000 0.428 15 T N 0.714 115.291 114.554 0.038 0.000 2.909 15 T HA 0.571 4.873 4.350 -0.081 0.000 0.289 15 T C 1.066 175.854 174.700 0.147 0.000 1.005 15 T CA 0.411 62.604 62.100 0.154 0.000 1.084 15 T CB 1.423 70.531 68.868 0.400 0.000 0.975 15 T HN 1.923 nan 8.240 nan 0.000 0.509 16 G N 2.240 111.134 108.800 0.156 0.000 2.147 16 G HA2 -0.293 3.618 3.960 -0.081 0.000 0.244 16 G HA3 -0.293 3.618 3.960 -0.081 0.000 0.244 16 G C 0.645 175.573 174.900 0.046 0.000 1.005 16 G CA 0.575 45.714 45.100 0.065 0.000 0.713 16 G HN 1.307 nan 8.290 nan 0.000 0.515 17 H N -0.102 118.925 119.070 -0.072 0.000 2.521 17 H HA -0.033 4.475 4.556 -0.081 0.000 0.286 17 H C 1.965 177.265 175.328 -0.046 0.000 1.034 17 H CA 1.835 57.857 56.048 -0.044 0.000 1.278 17 H CB -0.779 28.960 29.762 -0.037 0.000 1.386 17 H HN 0.668 nan 8.280 nan 0.000 0.567 18 T N -2.601 111.512 114.554 -0.735 0.000 3.129 18 T HA 0.311 4.612 4.350 -0.081 0.000 0.251 18 T C 1.135 175.660 174.700 -0.292 0.000 1.117 18 T CA -0.001 61.583 62.100 -0.860 0.000 1.034 18 T CB -0.081 68.062 68.868 -1.209 0.000 0.968 18 T HN 0.435 nan 8.240 nan 0.000 0.526 19 G N -0.011 108.717 108.800 -0.120 0.000 2.568 19 G HA2 0.477 4.389 3.960 -0.081 0.000 0.293 19 G HA3 0.477 4.389 3.960 -0.081 0.000 0.293 19 G C 0.100 175.083 174.900 0.137 0.000 1.347 19 G CA -0.825 44.289 45.100 0.023 0.000 1.039 19 G HN 0.068 nan 8.290 nan 0.000 0.523 20 F N 0.327 120.292 119.950 0.026 0.000 2.031 20 F HA -0.006 4.472 4.527 -0.081 0.000 0.295 20 F C 2.660 178.546 175.800 0.143 0.000 1.133 20 F CA 2.001 60.039 58.000 0.064 0.000 1.188 20 F CB -0.225 38.789 39.000 0.023 0.000 0.974 20 F HN 0.381 nan 8.300 nan 0.000 0.473 21 K N -0.176 120.159 120.400 -0.109 0.000 2.097 21 K HA -0.052 4.220 4.320 -0.081 0.000 0.205 21 K C 2.355 178.917 176.600 -0.063 0.000 1.050 21 K CA 1.132 57.291 56.287 -0.213 0.000 0.938 21 K CB -0.949 31.511 32.500 -0.065 0.000 0.718 21 K HN 0.473 nan 8.250 nan 0.000 0.442 22 G N 0.896 109.696 108.800 0.002 0.000 2.422 22 G HA2 -0.218 3.694 3.960 -0.081 0.000 0.218 22 G HA3 -0.218 3.694 3.960 -0.081 0.000 0.218 22 G C 1.535 176.455 174.900 0.034 0.000 1.146 22 G CA 0.980 46.093 45.100 0.021 0.000 0.769 22 G HN 0.415 nan 8.290 nan 0.000 0.547 23 G N -0.063 108.753 108.800 0.026 0.000 2.404 23 G HA2 -0.175 3.737 3.960 -0.081 0.000 0.215 23 G HA3 -0.175 3.737 3.960 -0.081 0.000 0.215 23 G C 1.574 176.427 174.900 -0.077 0.000 1.174 23 G CA 0.699 45.800 45.100 0.002 0.000 0.780 23 G HN 0.483 nan 8.290 nan 0.000 0.537 24 W N 0.087 121.307 121.300 -0.134 0.000 2.358 24 W HA 0.044 4.656 4.660 -0.079 0.000 0.303 24 W C 2.421 178.893 176.519 -0.079 0.000 1.208 24 W CA 0.522 57.774 57.345 -0.154 0.000 1.274 24 W CB -0.387 28.881 29.460 -0.320 0.000 1.138 24 W HN 0.199 nan 8.180 nan 0.000 0.515 25 L N 0.051 121.331 121.223 0.095 0.000 2.046 25 L HA -0.183 4.109 4.340 -0.081 0.000 0.208 25 L C 2.325 179.162 176.870 -0.055 0.000 1.077 25 L CA 2.140 56.952 54.840 -0.046 0.000 0.747 25 L CB -1.155 40.767 42.059 -0.229 0.000 0.896 25 L HN -0.229 nan 8.230 nan 0.000 0.432 26 S N -0.432 115.260 115.700 -0.014 0.000 2.368 26 S HA -0.152 4.269 4.470 -0.081 0.000 0.225 26 S C 1.942 176.567 174.600 0.042 0.000 1.030 26 S CA 1.659 59.867 58.200 0.014 0.000 0.999 26 S CB -0.472 62.779 63.200 0.084 0.000 0.844 26 S HN 0.443 nan 8.310 nan 0.000 0.459 27 L N -0.158 121.091 121.223 0.043 0.000 2.046 27 L HA -0.139 4.153 4.340 -0.081 0.000 0.208 27 L C 2.473 179.402 176.870 0.099 0.000 1.077 27 L CA 1.202 56.061 54.840 0.031 0.000 0.747 27 L CB -0.424 41.591 42.059 -0.073 0.000 0.896 27 L HN 0.461 nan 8.230 nan 0.000 0.432 28 W N 0.936 122.184 121.300 -0.087 0.000 2.355 28 W HA -0.180 4.431 4.660 -0.081 0.000 0.309 28 W C 2.300 178.714 176.519 -0.176 0.000 1.206 28 W CA 1.363 58.631 57.345 -0.128 0.000 1.284 28 W CB -0.625 28.715 29.460 -0.200 0.000 1.145 28 W HN 0.066 nan 8.180 nan 0.000 0.502 29 L N 0.262 121.493 121.223 0.014 0.000 2.042 29 L HA -0.289 4.003 4.340 -0.081 0.000 0.210 29 L C 2.678 179.577 176.870 0.048 0.000 1.076 29 L CA 1.702 56.473 54.840 -0.115 0.000 0.749 29 L CB -1.009 40.964 42.059 -0.144 0.000 0.893 29 L HN 0.018 nan 8.230 nan 0.000 0.432 30 Q N -0.520 119.325 119.800 0.077 0.000 2.061 30 Q HA -0.222 4.070 4.340 -0.081 0.000 0.204 30 Q C 2.264 178.330 176.000 0.109 0.000 0.984 30 Q CA 2.268 58.130 55.803 0.098 0.000 0.846 30 Q CB -0.420 28.377 28.738 0.098 0.000 0.902 30 Q HN 0.655 nan 8.270 nan 0.000 0.421 31 T N -1.290 113.331 114.554 0.111 0.000 2.881 31 T HA -0.101 4.201 4.350 -0.081 0.000 0.270 31 T C 1.603 176.385 174.700 0.136 0.000 1.068 31 T CA 1.015 63.179 62.100 0.106 0.000 1.131 31 T CB -0.104 68.810 68.868 0.077 0.000 0.871 31 T HN 0.156 nan 8.240 nan 0.000 0.479 32 M N 0.674 120.373 119.600 0.165 0.000 2.494 32 M HA 0.325 4.757 4.480 -0.081 0.000 0.232 32 M C 1.678 178.091 176.300 0.189 0.000 1.137 32 M CA 0.506 55.922 55.300 0.193 0.000 1.012 32 M CB 0.149 32.873 32.600 0.208 0.000 1.567 32 M HN 0.596 nan 8.290 nan 0.000 0.486 33 G N 1.010 109.899 108.800 0.149 0.000 2.143 33 G HA2 -0.209 3.702 3.960 -0.081 0.000 0.249 33 G HA3 -0.209 3.702 3.960 -0.081 0.000 0.249 33 G C 0.165 175.149 174.900 0.140 0.000 0.981 33 G CA 0.112 45.289 45.100 0.130 0.000 0.665 33 G HN 0.670 nan 8.290 nan 0.000 0.528 34 A N -0.318 122.607 122.820 0.176 0.000 2.332 34 A HA 0.719 4.990 4.320 -0.081 0.000 0.258 34 A C 0.691 178.382 177.584 0.179 0.000 1.087 34 A CA 0.866 53.025 52.037 0.203 0.000 0.802 34 A CB 0.526 19.698 19.000 0.287 0.000 1.042 34 A HN 0.749 nan 8.150 nan 0.000 0.489 35 T N 1.890 116.568 114.554 0.207 0.000 2.811 35 T HA 0.467 4.769 4.350 -0.081 0.000 0.309 35 T C -0.283 174.631 174.700 0.357 0.000 1.005 35 T CA -0.128 62.120 62.100 0.246 0.000 0.955 35 T CB -0.008 69.000 68.868 0.234 0.000 0.970 35 T HN 0.415 nan 8.240 nan 0.000 0.496 36 V N 4.016 124.062 119.914 0.220 0.000 2.547 36 V HA 0.588 4.660 4.120 -0.081 0.000 0.299 36 V C 0.111 176.126 176.094 -0.131 0.000 1.040 36 V CA -0.976 61.388 62.300 0.107 0.000 0.913 36 V CB 1.870 33.728 31.823 0.059 0.000 0.992 36 V HN 0.669 nan 8.190 nan 0.000 0.449 37 K N 2.141 122.274 120.400 -0.445 0.000 2.397 37 K HA 0.731 5.002 4.320 -0.081 0.000 0.253 37 K C -0.283 175.881 176.600 -0.727 0.000 0.932 37 K CA -0.393 55.487 56.287 -0.678 0.000 0.795 37 K CB 2.046 33.790 32.500 -1.259 0.000 1.159 37 K HN 0.940 nan 8.250 nan 0.000 0.424 38 G N 2.124 110.443 108.800 -0.802 0.000 2.453 38 G HA2 0.434 4.345 3.960 -0.081 0.000 0.323 38 G HA3 0.434 4.345 3.960 -0.081 0.000 0.323 38 G C -2.134 172.229 174.900 -0.896 0.000 1.198 38 G CA -0.476 43.896 45.100 -1.214 0.000 0.959 38 G HN 0.576 nan 8.290 nan 0.000 0.482 39 Y N 1.289 121.218 120.300 -0.618 0.000 2.322 39 Y HA 0.585 5.086 4.550 -0.081 0.000 0.324 39 Y C -0.284 175.659 175.900 0.073 0.000 1.027 39 Y CA -0.448 57.552 58.100 -0.168 0.000 1.179 39 Y CB 1.518 39.917 38.460 -0.102 0.000 1.136 39 Y HN 0.669 nan 8.280 nan 0.000 0.449 40 S N 4.226 119.888 115.700 -0.064 0.000 2.643 40 S HA 0.580 5.002 4.470 -0.081 0.000 0.270 40 S C -1.202 173.261 174.600 -0.229 0.000 1.166 40 S CA -0.981 57.164 58.200 -0.091 0.000 0.815 40 S CB 1.313 64.421 63.200 -0.153 0.000 1.139 40 S HN 0.601 nan 8.310 nan 0.000 0.472 41 L N 1.187 122.306 121.223 -0.173 0.000 2.469 41 L HA 0.427 4.719 4.340 -0.081 0.000 0.253 41 L C 0.674 177.412 176.870 -0.220 0.000 1.143 41 L CA -0.609 54.134 54.840 -0.162 0.000 0.804 41 L CB 0.370 42.373 42.059 -0.092 0.000 1.214 41 L HN 0.601 nan 8.230 nan 0.000 0.476 42 T N 1.203 115.650 114.554 -0.178 0.000 2.937 42 T HA 0.123 4.425 4.350 -0.081 0.000 0.316 42 T C 0.361 174.926 174.700 -0.224 0.000 1.079 42 T CA -0.384 61.596 62.100 -0.200 0.000 1.131 42 T CB 0.615 69.420 68.868 -0.105 0.000 1.000 42 T HN 0.657 nan 8.240 nan 0.000 0.549 43 A N 5.593 128.237 122.820 -0.294 0.000 2.598 43 A HA 0.108 4.379 4.320 -0.081 0.000 0.239 43 A C -0.112 177.412 177.584 -0.099 0.000 1.032 43 A CA -0.799 51.106 52.037 -0.219 0.000 0.760 43 A CB -0.138 18.806 19.000 -0.094 0.000 0.946 43 A HN 0.710 nan 8.150 nan 0.000 0.512 44 P HA -0.040 nan 4.420 nan 0.000 0.225 44 P C 0.499 177.794 177.300 -0.008 0.000 1.148 44 P CA 1.830 64.911 63.100 -0.032 0.000 0.779 44 P CB -0.156 31.533 31.700 -0.020 0.000 0.780 45 T N -3.802 110.756 114.554 0.007 0.000 2.841 45 T HA 0.564 4.865 4.350 -0.081 0.000 0.296 45 T C -1.128 173.554 174.700 -0.030 0.000 1.166 45 T CA -0.782 61.324 62.100 0.009 0.000 1.007 45 T CB 2.130 71.035 68.868 0.062 0.000 1.253 45 T HN -0.238 nan 8.240 nan 0.000 0.511 46 V N 2.943 122.812 119.914 -0.075 0.000 2.524 46 V HA 0.543 4.615 4.120 -0.081 0.000 0.297 46 V C -1.909 174.039 176.094 -0.244 0.000 1.035 46 V CA -1.296 60.920 62.300 -0.141 0.000 0.867 46 V CB 1.395 33.172 31.823 -0.076 0.000 1.004 46 V HN 1.044 nan 8.190 nan 0.000 0.426 47 P HA 0.481 nan 4.420 nan 0.000 0.274 47 P C -0.573 176.367 177.300 -0.600 0.000 1.260 47 P CA -0.176 62.502 63.100 -0.703 0.000 0.793 47 P CB 1.155 32.138 31.700 -1.195 0.000 1.048 48 S N -1.111 114.393 115.700 -0.326 0.000 2.556 48 S HA 0.222 4.644 4.470 -0.081 0.000 0.271 48 S C 0.512 175.279 174.600 0.278 0.000 1.135 48 S CA -0.769 57.500 58.200 0.114 0.000 0.858 48 S CB 1.310 64.586 63.200 0.126 0.000 1.114 48 S HN 0.321 nan 8.310 nan 0.000 0.468 49 L N 1.567 123.041 121.223 0.418 0.000 2.083 49 L HA 0.133 4.424 4.340 -0.081 0.000 0.209 49 L C 1.941 178.927 176.870 0.193 0.000 1.083 49 L CA 1.887 56.910 54.840 0.305 0.000 0.752 49 L CB -1.053 41.080 42.059 0.123 0.000 0.899 49 L HN 0.842 nan 8.230 nan 0.000 0.433 50 F N 0.612 120.583 119.950 0.035 0.000 2.063 50 F HA -0.277 4.201 4.527 -0.081 0.000 0.298 50 F C 2.391 178.197 175.800 0.011 0.000 1.109 50 F CA 2.308 60.299 58.000 -0.015 0.000 1.212 50 F CB -0.205 38.757 39.000 -0.064 0.000 0.973 50 F HN 0.209 nan 8.300 nan 0.000 0.480 51 E N -0.488 119.741 120.200 0.049 0.000 2.060 51 E HA -0.107 4.195 4.350 -0.081 0.000 0.189 51 E C 2.365 178.960 176.600 -0.007 0.000 0.974 51 E CA 1.769 58.139 56.400 -0.050 0.000 0.808 51 E CB -1.151 28.568 29.700 0.031 0.000 0.768 51 E HN 0.558 nan 8.360 nan 0.000 0.453 52 T N -0.517 114.089 114.554 0.087 0.000 2.833 52 T HA -0.011 4.291 4.350 -0.081 0.000 0.269 52 T C 1.743 176.538 174.700 0.160 0.000 1.054 52 T CA 1.317 63.520 62.100 0.172 0.000 1.135 52 T CB -0.069 68.978 68.868 0.299 0.000 0.869 52 T HN 0.098 nan 8.240 nan 0.000 0.466 53 A N 0.553 123.451 122.820 0.129 0.000 2.423 53 A HA 0.442 4.714 4.320 -0.081 0.000 0.246 53 A C 0.643 178.293 177.584 0.110 0.000 1.278 53 A CA -0.539 51.570 52.037 0.120 0.000 0.903 53 A CB -0.192 18.834 19.000 0.043 0.000 0.997 53 A HN 0.250 nan 8.150 nan 0.000 0.510 54 R N -1.164 119.314 120.500 -0.038 0.000 3.322 54 R HA -0.158 4.134 4.340 -0.081 0.000 0.253 54 R C 0.897 177.096 176.300 -0.168 0.000 0.987 54 R CA 0.804 56.806 56.100 -0.163 0.000 0.666 54 R CB -3.062 27.116 30.300 -0.203 0.000 1.072 54 R HN 0.364 nan 8.270 nan 0.000 0.447 55 V N -0.348 119.405 119.914 -0.269 0.000 2.392 55 V HA -0.320 3.752 4.120 -0.081 0.000 0.249 55 V C 2.528 178.535 176.094 -0.144 0.000 1.059 55 V CA 2.453 64.657 62.300 -0.161 0.000 1.051 55 V CB -0.451 31.338 31.823 -0.056 0.000 0.658 55 V HN 0.647 nan 8.190 nan 0.000 0.455 56 A N -0.237 122.346 122.820 -0.394 0.000 1.968 56 A HA -0.195 4.077 4.320 -0.081 0.000 0.217 56 A C 1.900 179.447 177.584 -0.061 0.000 1.169 56 A CA 1.606 53.575 52.037 -0.112 0.000 0.638 56 A CB -0.551 18.378 19.000 -0.119 0.000 0.812 56 A HN 0.537 nan 8.150 nan 0.000 0.446 57 D N 0.145 120.469 120.400 -0.127 0.000 2.190 57 D HA -0.104 4.487 4.640 -0.081 0.000 0.200 57 D C 1.607 177.879 176.300 -0.048 0.000 0.992 57 D CA 1.578 55.519 54.000 -0.100 0.000 0.854 57 D CB -0.434 40.261 40.800 -0.174 0.000 0.936 57 D HN 0.459 nan 8.370 nan 0.000 0.462 58 G N -0.420 108.372 108.800 -0.013 0.000 3.523 58 G HA2 0.412 4.324 3.960 -0.081 0.000 0.270 58 G HA3 0.412 4.324 3.960 -0.081 0.000 0.270 58 G C 0.418 175.348 174.900 0.050 0.000 1.134 58 G CA -0.178 44.941 45.100 0.032 0.000 0.825 58 G HN 0.257 nan 8.290 nan 0.000 0.534 59 M N -3.059 116.566 119.600 0.041 0.000 3.008 59 M HA 0.513 4.945 4.480 -0.081 0.000 0.271 59 M C -1.815 174.498 176.300 0.021 0.000 1.265 59 M CA -0.966 54.356 55.300 0.037 0.000 0.817 59 M CB 1.161 33.779 32.600 0.030 0.000 1.638 59 M HN -0.227 nan 8.290 nan 0.000 0.479 60 Q N 1.537 121.323 119.800 -0.023 0.000 2.294 60 Q HA 0.444 4.735 4.340 -0.081 0.000 0.257 60 Q C -1.046 174.899 176.000 -0.091 0.000 0.955 60 Q CA -0.285 55.496 55.803 -0.038 0.000 0.936 60 Q CB 1.741 30.436 28.738 -0.072 0.000 1.188 60 Q HN 0.612 nan 8.270 nan 0.000 0.420 61 S N 3.148 118.853 115.700 0.007 0.000 2.566 61 S HA 0.212 4.633 4.470 -0.081 0.000 0.324 61 S C -1.045 173.595 174.600 0.067 0.000 1.081 61 S CA -0.593 57.654 58.200 0.078 0.000 1.105 61 S CB 0.748 64.162 63.200 0.357 0.000 0.981 61 S HN 0.607 nan 8.310 nan 0.000 0.464 62 E N 5.000 125.188 120.200 -0.019 0.000 2.171 62 E HA 0.397 4.699 4.350 -0.081 0.000 0.271 62 E C -0.858 175.691 176.600 -0.085 0.000 0.916 62 E CA -0.796 55.602 56.400 -0.003 0.000 0.774 62 E CB 0.723 30.463 29.700 0.066 0.000 1.128 62 E HN 0.487 nan 8.360 nan 0.000 0.403 63 I N 3.717 124.220 120.570 -0.112 0.000 2.315 63 I HA 0.501 4.623 4.170 -0.081 0.000 0.291 63 I C 0.534 176.454 176.117 -0.328 0.000 1.006 63 I CA -0.021 61.157 61.300 -0.202 0.000 1.265 63 I CB 0.502 38.433 38.000 -0.115 0.000 1.387 63 I HN 0.646 nan 8.210 nan 0.000 0.475 64 G N 5.223 113.665 108.800 -0.597 0.000 2.646 64 G HA2 0.252 4.164 3.960 -0.081 0.000 0.291 64 G HA3 0.252 4.164 3.960 -0.081 0.000 0.291 64 G C -1.874 172.777 174.900 -0.415 0.000 1.445 64 G CA -0.500 44.244 45.100 -0.593 0.000 0.814 64 G HN 0.412 nan 8.290 nan 0.000 0.495 65 D N 0.533 120.926 120.400 -0.011 0.000 2.198 65 D HA 0.215 4.807 4.640 -0.081 0.000 0.245 65 D C 1.881 178.417 176.300 0.394 0.000 1.079 65 D CA -0.629 53.459 54.000 0.147 0.000 0.854 65 D CB 1.564 42.431 40.800 0.112 0.000 1.148 65 D HN 0.391 nan 8.370 nan 0.000 0.456 66 I N 1.028 121.853 120.570 0.425 0.000 3.176 66 I HA -0.036 4.086 4.170 -0.081 0.000 0.275 66 I C 1.496 177.836 176.117 0.371 0.000 1.298 66 I CA 0.392 61.947 61.300 0.425 0.000 1.445 66 I CB -0.003 38.220 38.000 0.372 0.000 1.075 66 I HN 0.087 nan 8.210 nan 0.000 0.482 67 R N 0.900 121.593 120.500 0.321 0.000 2.313 67 R HA 0.053 4.345 4.340 -0.081 0.000 0.199 67 R C 0.282 176.715 176.300 0.222 0.000 0.958 67 R CA 0.155 56.482 56.100 0.378 0.000 1.047 67 R CB -0.150 30.305 30.300 0.258 0.000 0.955 67 R HN 0.317 nan 8.270 nan 0.000 0.481 68 D N 1.225 121.707 120.400 0.138 0.000 2.494 68 D HA -0.017 4.575 4.640 -0.081 0.000 0.217 68 D C 0.746 176.973 176.300 -0.121 0.000 1.153 68 D CA 0.033 54.043 54.000 0.016 0.000 0.954 68 D CB 0.842 41.704 40.800 0.103 0.000 1.034 68 D HN 0.088 nan 8.370 nan 0.000 0.518 69 Q N 3.174 122.696 119.800 -0.462 0.000 2.062 69 Q HA -0.288 4.004 4.340 -0.081 0.000 0.209 69 Q C 1.283 177.127 176.000 -0.260 0.000 0.996 69 Q CA 1.851 57.284 55.803 -0.617 0.000 0.859 69 Q CB 0.126 28.268 28.738 -0.993 0.000 0.920 69 Q HN 0.389 nan 8.270 nan 0.000 0.415 70 N N 0.031 118.622 118.700 -0.181 0.000 2.171 70 N HA -0.150 4.542 4.740 -0.081 0.000 0.184 70 N C 1.587 177.068 175.510 -0.048 0.000 1.021 70 N CA 1.354 54.345 53.050 -0.099 0.000 0.854 70 N CB -0.028 38.415 38.487 -0.073 0.000 0.994 70 N HN 0.165 nan 8.380 nan 0.000 0.426 71 K N -0.223 120.174 120.400 -0.005 0.000 2.147 71 K HA -0.121 4.151 4.320 -0.081 0.000 0.205 71 K C 1.787 178.422 176.600 0.058 0.000 1.049 71 K CA 0.874 57.208 56.287 0.079 0.000 0.936 71 K CB -0.145 32.453 32.500 0.163 0.000 0.722 71 K HN 0.184 nan 8.250 nan 0.000 0.446 72 L N 1.220 122.403 121.223 -0.065 0.000 2.072 72 L HA -0.071 4.221 4.340 -0.081 0.000 0.205 72 L C 2.020 178.749 176.870 -0.235 0.000 1.079 72 L CA 1.236 55.881 54.840 -0.325 0.000 0.752 72 L CB -0.627 41.258 42.059 -0.289 0.000 0.906 72 L HN 0.256 nan 8.230 nan 0.000 0.436 73 L N -0.381 120.757 121.223 -0.142 0.000 2.012 73 L HA -0.165 4.127 4.340 -0.081 0.000 0.210 73 L C 2.384 179.199 176.870 -0.092 0.000 1.073 73 L CA 1.814 56.587 54.840 -0.112 0.000 0.748 73 L CB -0.871 41.145 42.059 -0.071 0.000 0.891 73 L HN 0.280 nan 8.230 nan 0.000 0.431 74 E N -0.519 119.651 120.200 -0.051 0.000 2.077 74 E HA -0.205 4.096 4.350 -0.081 0.000 0.193 74 E C 2.376 178.983 176.600 0.012 0.000 0.989 74 E CA 1.355 57.749 56.400 -0.010 0.000 0.800 74 E CB -0.630 29.082 29.700 0.020 0.000 0.746 74 E HN 0.595 nan 8.360 nan 0.000 0.452 75 S N 0.279 115.994 115.700 0.025 0.000 2.383 75 S HA -0.109 4.313 4.470 -0.081 0.000 0.229 75 S C 2.047 176.653 174.600 0.008 0.000 1.030 75 S CA 0.819 59.087 58.200 0.113 0.000 1.002 75 S CB -0.131 63.212 63.200 0.238 0.000 0.829 75 S HN 0.169 nan 8.310 nan 0.000 0.467 76 I N 0.731 121.147 120.570 -0.255 0.000 2.277 76 I HA -0.048 4.074 4.170 -0.081 0.000 0.243 76 I C 2.773 178.803 176.117 -0.144 0.000 1.094 76 I CA 1.019 62.046 61.300 -0.454 0.000 1.393 76 I CB -0.394 37.251 38.000 -0.591 0.000 1.078 76 I HN 0.279 nan 8.210 nan 0.000 0.417 77 R N 1.127 121.574 120.500 -0.088 0.000 2.105 77 R HA -0.231 4.060 4.340 -0.081 0.000 0.239 77 R C 2.310 178.617 176.300 0.012 0.000 1.135 77 R CA 1.640 57.719 56.100 -0.035 0.000 0.967 77 R CB -0.244 30.040 30.300 -0.026 0.000 0.861 77 R HN 0.265 nan 8.270 nan 0.000 0.442 78 E N 0.036 120.268 120.200 0.052 0.000 2.110 78 E HA -0.214 4.088 4.350 -0.081 0.000 0.193 78 E C 1.530 178.226 176.600 0.161 0.000 0.988 78 E CA 1.180 57.638 56.400 0.098 0.000 0.804 78 E CB -0.226 29.549 29.700 0.124 0.000 0.745 78 E HN 0.378 nan 8.360 nan 0.000 0.458 79 F N 1.465 121.427 119.950 0.020 0.000 2.335 79 F HA 0.059 4.537 4.527 -0.081 0.000 0.296 79 F C 0.555 176.373 175.800 0.029 0.000 1.091 79 F CA 0.765 58.799 58.000 0.056 0.000 1.399 79 F CB 0.285 39.369 39.000 0.141 0.000 1.067 79 F HN -0.074 nan 8.300 nan 0.000 0.520 80 Q N 0.955 120.705 119.800 -0.083 0.000 2.459 80 Q HA -0.166 4.126 4.340 -0.081 0.000 0.322 80 Q C -2.347 173.496 176.000 -0.261 0.000 1.427 80 Q CA 0.610 56.315 55.803 -0.165 0.000 0.861 80 Q CB -2.257 26.383 28.738 -0.164 0.000 1.137 80 Q HN 0.298 nan 8.270 nan 0.000 0.394 81 P HA 0.064 nan 4.420 nan 0.000 0.274 81 P C 0.153 177.472 177.300 0.031 0.000 1.231 81 P CA 0.079 63.199 63.100 0.033 0.000 0.790 81 P CB 0.678 32.617 31.700 0.399 0.000 0.951 82 E N 0.737 120.988 120.200 0.086 0.000 2.389 82 E HA 0.210 4.512 4.350 -0.081 0.000 0.199 82 E C 0.342 177.046 176.600 0.174 0.000 0.978 82 E CA 0.299 56.771 56.400 0.119 0.000 0.912 82 E CB 0.294 30.114 29.700 0.201 0.000 0.907 82 E HN 0.433 nan 8.360 nan 0.000 0.494 83 I N 1.277 121.971 120.570 0.206 0.000 2.582 83 I HA 0.308 4.429 4.170 -0.081 0.000 0.292 83 I C -1.028 175.195 176.117 0.177 0.000 1.066 83 I CA -1.078 60.327 61.300 0.175 0.000 1.053 83 I CB 2.628 40.789 38.000 0.269 0.000 1.241 83 I HN -0.254 nan 8.210 nan 0.000 0.421 84 V N 5.819 125.737 119.914 0.007 0.000 2.588 84 V HA 0.470 4.542 4.120 -0.081 0.000 0.304 84 V C -1.056 174.972 176.094 -0.110 0.000 1.042 84 V CA -0.577 61.782 62.300 0.099 0.000 0.877 84 V CB 2.037 33.927 31.823 0.112 0.000 0.996 84 V HN 0.401 nan 8.190 nan 0.000 0.425 85 F N 3.022 123.086 119.950 0.191 0.000 2.403 85 F HA 0.445 4.924 4.527 -0.081 0.000 0.355 85 F C 0.057 175.954 175.800 0.161 0.000 1.119 85 F CA -0.532 57.540 58.000 0.120 0.000 1.007 85 F CB 1.216 40.259 39.000 0.072 0.000 1.194 85 F HN 0.591 nan 8.300 nan 0.000 0.443 86 H N 4.883 124.055 119.070 0.170 0.000 2.741 86 H HA 0.397 4.904 4.556 -0.081 0.000 0.282 86 H C 0.025 175.415 175.328 0.103 0.000 1.122 86 H CA -0.272 55.853 56.048 0.128 0.000 1.293 86 H CB 0.750 30.555 29.762 0.073 0.000 1.415 86 H HN 0.710 nan 8.280 nan 0.000 0.472 87 M N 3.137 122.684 119.600 -0.088 0.000 2.292 87 M HA 0.317 4.748 4.480 -0.081 0.000 0.286 87 M C 0.613 176.816 176.300 -0.162 0.000 1.002 87 M CA -0.213 55.010 55.300 -0.127 0.000 1.029 87 M CB 0.709 33.316 32.600 0.013 0.000 1.537 87 M HN 0.588 nan 8.290 nan 0.000 0.543 88 A N 1.887 124.606 122.820 -0.168 0.000 2.450 88 A HA 0.671 4.943 4.320 -0.081 0.000 0.255 88 A C 0.134 177.668 177.584 -0.083 0.000 1.096 88 A CA 0.214 52.231 52.037 -0.033 0.000 0.778 88 A CB -0.005 19.087 19.000 0.155 0.000 1.031 88 A HN 0.473 nan 8.150 nan 0.000 0.494 89 A N 1.763 124.581 122.820 -0.004 0.000 2.549 89 A HA 0.553 4.825 4.320 -0.081 0.000 0.291 89 A C -0.971 176.641 177.584 0.047 0.000 1.034 89 A CA -0.554 51.499 52.037 0.026 0.000 0.655 89 A CB 0.636 19.642 19.000 0.010 0.000 1.299 89 A HN 0.784 nan 8.150 nan 0.000 0.427 90 Q N 1.469 121.307 119.800 0.063 0.000 2.389 90 Q HA 0.337 4.628 4.340 -0.081 0.000 0.244 90 Q C -1.912 174.138 176.000 0.082 0.000 1.056 90 Q CA -1.821 54.010 55.803 0.047 0.000 0.908 90 Q CB 0.910 29.671 28.738 0.039 0.000 1.273 90 Q HN 0.504 nan 8.270 nan 0.000 0.471 91 P HA 0.099 nan 4.420 nan 0.000 0.255 91 P C -0.115 176.853 177.300 -0.554 0.000 1.248 91 P CA 0.208 63.219 63.100 -0.148 0.000 0.807 91 P CB 0.416 32.083 31.700 -0.055 0.000 1.150 92 L N 0.055 121.062 121.223 -0.361 0.000 2.275 92 L HA 0.234 4.525 4.340 -0.081 0.000 0.288 92 L C 1.898 178.576 176.870 -0.321 0.000 1.046 92 L CA -0.803 53.831 54.840 -0.342 0.000 0.805 92 L CB 1.995 43.966 42.059 -0.147 0.000 1.193 92 L HN -0.312 nan 8.230 nan 0.000 0.426 93 V N 3.173 122.897 119.914 -0.317 0.000 2.270 93 V HA -0.233 3.839 4.120 -0.081 0.000 0.245 93 V C 2.542 178.661 176.094 0.041 0.000 1.043 93 V CA 1.859 64.103 62.300 -0.093 0.000 1.014 93 V CB -0.645 31.197 31.823 0.032 0.000 0.645 93 V HN 0.899 nan 8.190 nan 0.000 0.447 94 R N -0.106 120.450 120.500 0.092 0.000 2.115 94 R HA -0.247 4.045 4.340 -0.081 0.000 0.239 94 R C 2.327 178.721 176.300 0.157 0.000 1.133 94 R CA 2.378 58.587 56.100 0.181 0.000 0.935 94 R CB -0.577 29.773 30.300 0.083 0.000 0.853 94 R HN 0.416 nan 8.270 nan 0.000 0.433 95 L N 1.349 122.604 121.223 0.053 0.000 2.079 95 L HA -0.157 4.135 4.340 -0.081 0.000 0.210 95 L C 2.416 179.306 176.870 0.033 0.000 1.081 95 L CA 2.362 57.226 54.840 0.039 0.000 0.752 95 L CB -0.593 41.468 42.059 0.002 0.000 0.896 95 L HN 0.435 nan 8.230 nan 0.000 0.433 96 S N -2.073 113.614 115.700 -0.022 0.000 2.440 96 S HA -0.249 4.173 4.470 -0.081 0.000 0.238 96 S C 1.987 176.522 174.600 -0.108 0.000 1.010 96 S CA 1.191 59.336 58.200 -0.093 0.000 0.972 96 S CB -1.018 62.086 63.200 -0.159 0.000 0.774 96 S HN 0.602 nan 8.310 nan 0.000 0.501 97 Y N 2.455 122.772 120.300 0.029 0.000 2.337 97 Y HA -0.016 4.485 4.550 -0.081 0.000 0.293 97 Y C 3.066 178.984 175.900 0.029 0.000 1.123 97 Y CA 1.060 59.179 58.100 0.032 0.000 1.201 97 Y CB -0.050 38.432 38.460 0.036 0.000 1.011 97 Y HN 0.551 nan 8.280 nan 0.000 0.545 98 S N -1.043 114.758 115.700 0.169 0.000 2.492 98 S HA 0.065 4.487 4.470 -0.081 0.000 0.218 98 S C 0.521 175.166 174.600 0.074 0.000 1.016 98 S CA 0.041 58.305 58.200 0.108 0.000 0.916 98 S CB 0.095 63.346 63.200 0.084 0.000 0.791 98 S HN 0.362 nan 8.310 nan 0.000 0.513 99 E N 1.975 122.211 120.200 0.060 0.000 3.898 99 E HA 0.220 4.522 4.350 -0.081 0.000 0.219 99 E C -2.179 174.445 176.600 0.041 0.000 1.207 99 E CA -1.808 54.621 56.400 0.048 0.000 1.240 99 E CB 1.471 31.194 29.700 0.038 0.000 1.239 99 E HN 0.343 nan 8.360 nan 0.000 0.422 100 P HA -0.162 nan 4.420 nan 0.000 0.216 100 P C 1.533 178.932 177.300 0.165 0.000 1.153 100 P CA 0.905 64.051 63.100 0.077 0.000 0.848 100 P CB 0.361 32.132 31.700 0.119 0.000 0.787 101 V N 0.874 120.877 119.914 0.148 0.000 2.287 101 V HA -0.226 3.845 4.120 -0.081 0.000 0.248 101 V C 2.566 178.740 176.094 0.133 0.000 1.053 101 V CA 2.288 64.680 62.300 0.153 0.000 1.027 101 V CB -1.569 30.309 31.823 0.091 0.000 0.646 101 V HN 0.069 nan 8.190 nan 0.000 0.447 102 E N 0.200 120.452 120.200 0.087 0.000 2.153 102 E HA -0.150 4.152 4.350 -0.081 0.000 0.194 102 E C 2.273 178.906 176.600 0.055 0.000 0.988 102 E CA 1.683 58.125 56.400 0.070 0.000 0.811 102 E CB -0.755 28.976 29.700 0.052 0.000 0.746 102 E HN 0.594 nan 8.360 nan 0.000 0.466 103 T N -0.134 114.431 114.554 0.019 0.000 2.708 103 T HA -0.137 4.164 4.350 -0.081 0.000 0.266 103 T C 1.499 176.147 174.700 -0.088 0.000 1.037 103 T CA 1.238 63.301 62.100 -0.060 0.000 1.146 103 T CB -0.469 68.299 68.868 -0.167 0.000 0.865 103 T HN 0.229 nan 8.240 nan 0.000 0.435 104 Y N 1.860 122.157 120.300 -0.004 0.000 2.200 104 Y HA -0.166 4.335 4.550 -0.081 0.000 0.290 104 Y C 3.080 178.969 175.900 -0.019 0.000 1.137 104 Y CA 1.269 59.356 58.100 -0.021 0.000 1.163 104 Y CB -0.343 38.100 38.460 -0.028 0.000 0.988 104 Y HN 0.284 nan 8.280 nan 0.000 0.518 105 S N -1.217 114.576 115.700 0.155 0.000 2.356 105 S HA -0.201 4.221 4.470 -0.081 0.000 0.223 105 S C 1.920 176.558 174.600 0.064 0.000 1.032 105 S CA 1.768 60.023 58.200 0.091 0.000 1.005 105 S CB -1.084 62.176 63.200 0.101 0.000 0.867 105 S HN 0.370 nan 8.310 nan 0.000 0.449 106 T N 2.834 117.433 114.554 0.074 0.000 2.701 106 T HA 0.017 4.319 4.350 -0.081 0.000 0.263 106 T C 1.741 176.485 174.700 0.073 0.000 1.040 106 T CA 1.532 63.682 62.100 0.083 0.000 1.147 106 T CB -0.524 68.390 68.868 0.076 0.000 0.865 106 T HN 0.437 nan 8.240 nan 0.000 0.426 107 N N 0.599 119.321 118.700 0.038 0.000 2.250 107 N HA 0.025 4.717 4.740 -0.081 0.000 0.181 107 N C 1.851 177.375 175.510 0.024 0.000 1.017 107 N CA 0.555 53.619 53.050 0.024 0.000 0.866 107 N CB -0.426 38.031 38.487 -0.050 0.000 0.985 107 N HN 0.224 nan 8.380 nan 0.000 0.429 108 V N 0.792 120.719 119.914 0.021 0.000 2.391 108 V HA 0.016 4.087 4.120 -0.081 0.000 0.237 108 V C 2.173 178.210 176.094 -0.095 0.000 1.046 108 V CA 0.912 63.215 62.300 0.004 0.000 1.053 108 V CB -0.313 31.556 31.823 0.077 0.000 0.704 108 V HN 0.125 nan 8.190 nan 0.000 0.475 109 M N 0.992 120.498 119.600 -0.156 0.000 2.213 109 M HA -0.034 4.397 4.480 -0.081 0.000 0.263 109 M C 2.274 178.210 176.300 -0.608 0.000 1.062 109 M CA 1.849 56.873 55.300 -0.460 0.000 1.105 109 M CB -1.888 30.430 32.600 -0.471 0.000 1.385 109 M HN 0.456 nan 8.290 nan 0.000 0.417 110 G N -0.206 108.469 108.800 -0.207 0.000 2.440 110 G HA2 -0.210 3.701 3.960 -0.081 0.000 0.218 110 G HA3 -0.210 3.701 3.960 -0.081 0.000 0.218 110 G C 1.563 176.408 174.900 -0.092 0.000 1.154 110 G CA 1.593 46.685 45.100 -0.014 0.000 0.767 110 G HN 0.417 nan 8.290 nan 0.000 0.552 111 T N 0.684 115.187 114.554 -0.085 0.000 2.777 111 T HA -0.078 4.223 4.350 -0.081 0.000 0.266 111 T C 2.555 177.079 174.700 -0.293 0.000 1.040 111 T CA 1.099 63.090 62.100 -0.182 0.000 1.141 111 T CB -0.224 68.631 68.868 -0.021 0.000 0.868 111 T HN 0.059 nan 8.240 nan 0.000 0.444 112 V N 0.527 120.261 119.914 -0.299 0.000 2.287 112 V HA -0.206 3.866 4.120 -0.081 0.000 0.248 112 V C 2.050 178.002 176.094 -0.237 0.000 1.053 112 V CA 1.629 63.723 62.300 -0.343 0.000 1.027 112 V CB -0.814 30.862 31.823 -0.245 0.000 0.646 112 V HN 0.634 nan 8.190 nan 0.000 0.447 113 Y N -0.808 119.416 120.300 -0.127 0.000 2.224 113 Y HA -0.255 4.247 4.550 -0.080 0.000 0.289 113 Y C 2.406 178.208 175.900 -0.163 0.000 1.146 113 Y CA 1.212 59.252 58.100 -0.101 0.000 1.182 113 Y CB -0.166 38.264 38.460 -0.051 0.000 0.983 113 Y HN 0.239 nan 8.280 nan 0.000 0.524 114 L N 0.150 121.317 121.223 -0.094 0.000 2.017 114 L HA -0.211 4.080 4.340 -0.081 0.000 0.208 114 L C 2.050 178.805 176.870 -0.192 0.000 1.073 114 L CA 1.551 56.273 54.840 -0.196 0.000 0.745 114 L CB -0.485 41.328 42.059 -0.410 0.000 0.894 114 L HN 0.169 nan 8.230 nan 0.000 0.432 115 L N -0.558 120.494 121.223 -0.284 0.000 2.083 115 L HA -0.184 4.108 4.340 -0.081 0.000 0.209 115 L C 2.567 179.375 176.870 -0.103 0.000 1.083 115 L CA 1.254 55.938 54.840 -0.260 0.000 0.752 115 L CB -0.591 41.082 42.059 -0.644 0.000 0.899 115 L HN 0.353 nan 8.230 nan 0.000 0.433 116 E N 0.621 120.740 120.200 -0.134 0.000 2.072 116 E HA -0.187 4.115 4.350 -0.081 0.000 0.191 116 E C 2.149 178.755 176.600 0.010 0.000 0.985 116 E CA 1.454 57.873 56.400 0.032 0.000 0.801 116 E CB -0.078 29.708 29.700 0.143 0.000 0.750 116 E HN 0.358 nan 8.360 nan 0.000 0.452 117 A N 0.567 123.392 122.820 0.008 0.000 1.877 117 A HA -0.144 4.128 4.320 -0.081 0.000 0.216 117 A C 2.352 179.924 177.584 -0.020 0.000 1.186 117 A CA 1.562 53.595 52.037 -0.006 0.000 0.620 117 A CB -0.742 18.204 19.000 -0.091 0.000 0.822 117 A HN 0.358 nan 8.150 nan 0.000 0.443 118 I N -1.052 119.500 120.570 -0.031 0.000 2.226 118 I HA -0.264 3.857 4.170 -0.081 0.000 0.245 118 I C 2.707 178.887 176.117 0.105 0.000 1.100 118 I CA 1.709 63.005 61.300 -0.006 0.000 1.374 118 I CB -0.332 37.635 38.000 -0.056 0.000 1.057 118 I HN 0.388 nan 8.210 nan 0.000 0.413 119 R N 0.171 120.764 120.500 0.156 0.000 2.091 119 R HA -0.201 4.090 4.340 -0.081 0.000 0.238 119 R C 2.424 178.620 176.300 -0.173 0.000 1.136 119 R CA 1.647 57.750 56.100 0.005 0.000 0.959 119 R CB -0.177 29.890 30.300 -0.388 0.000 0.856 119 R HN 0.425 nan 8.270 nan 0.000 0.437 120 H N -0.887 118.181 119.070 -0.003 0.000 2.415 120 H HA 0.017 4.525 4.556 -0.080 0.000 0.297 120 H C 2.205 177.521 175.328 -0.021 0.000 1.048 120 H CA 1.320 57.349 56.048 -0.032 0.000 1.365 120 H CB -0.007 29.724 29.762 -0.053 0.000 1.421 120 H HN 0.068 nan 8.280 nan 0.000 0.533 121 V N 0.303 120.267 119.914 0.083 0.000 2.358 121 V HA -0.025 4.047 4.120 -0.081 0.000 0.246 121 V C 1.403 177.508 176.094 0.019 0.000 1.047 121 V CA 1.132 63.447 62.300 0.026 0.000 1.035 121 V CB -0.981 30.828 31.823 -0.023 0.000 0.658 121 V HN 0.754 nan 8.190 nan 0.000 0.452 122 G N -1.169 107.649 108.800 0.030 0.000 2.860 122 G HA2 0.270 4.182 3.960 -0.081 0.000 0.553 122 G HA3 0.270 4.182 3.960 -0.081 0.000 0.553 122 G C 0.777 175.676 174.900 -0.002 0.000 1.439 122 G CA -0.257 44.862 45.100 0.032 0.000 0.879 122 G HN 1.609 nan 8.290 nan 0.000 0.545 123 G N -2.600 106.194 108.800 -0.010 0.000 2.234 123 G HA2 -0.011 3.900 3.960 -0.081 0.000 0.260 123 G HA3 -0.011 3.900 3.960 -0.081 0.000 0.260 123 G C 0.741 175.615 174.900 -0.043 0.000 0.987 123 G CA 0.995 46.073 45.100 -0.037 0.000 0.625 123 G HN 2.028 nan 8.290 nan 0.000 0.532 124 V N 2.100 121.992 119.914 -0.037 0.000 2.470 124 V HA 0.267 4.339 4.120 -0.081 0.000 0.276 124 V C 1.481 177.538 176.094 -0.061 0.000 1.040 124 V CA 0.520 62.794 62.300 -0.044 0.000 1.008 124 V CB 1.446 33.224 31.823 -0.075 0.000 0.990 124 V HN 0.283 nan 8.190 nan 0.000 0.477 125 K N 3.358 123.727 120.400 -0.052 0.000 2.202 125 K HA 0.327 4.599 4.320 -0.081 0.000 0.201 125 K C 0.574 177.168 176.600 -0.010 0.000 1.051 125 K CA 0.881 57.110 56.287 -0.097 0.000 0.977 125 K CB 0.634 32.917 32.500 -0.362 0.000 0.792 125 K HN 0.706 nan 8.250 nan 0.000 0.469 126 A N 1.261 124.095 122.820 0.024 0.000 2.398 126 A HA 0.564 4.836 4.320 -0.081 0.000 0.301 126 A C -1.034 176.495 177.584 -0.092 0.000 1.041 126 A CA -0.589 51.449 52.037 0.003 0.000 0.711 126 A CB 1.777 20.822 19.000 0.075 0.000 1.240 126 A HN -0.089 nan 8.150 nan 0.000 0.420 127 V N 2.573 122.410 119.914 -0.128 0.000 2.483 127 V HA 0.488 4.560 4.120 -0.081 0.000 0.297 127 V C -0.640 175.364 176.094 -0.150 0.000 1.027 127 V CA -0.540 61.663 62.300 -0.163 0.000 0.855 127 V CB 1.679 33.393 31.823 -0.183 0.000 0.995 127 V HN 0.667 nan 8.190 nan 0.000 0.424 128 V N 4.284 124.066 119.914 -0.221 0.000 2.326 128 V HA 0.399 4.470 4.120 -0.081 0.000 0.281 128 V C -0.144 175.922 176.094 -0.046 0.000 1.015 128 V CA -0.613 61.594 62.300 -0.155 0.000 0.823 128 V CB 1.582 33.254 31.823 -0.253 0.000 1.009 128 V HN 0.885 nan 8.190 nan 0.000 0.436 129 N N 4.915 123.613 118.700 -0.004 0.000 2.439 129 N HA 0.376 5.068 4.740 -0.081 0.000 0.249 129 N C -0.759 174.737 175.510 -0.023 0.000 1.003 129 N CA -0.397 52.687 53.050 0.056 0.000 0.942 129 N CB 0.943 39.483 38.487 0.088 0.000 1.115 129 N HN 0.468 nan 8.380 nan 0.000 0.505 130 I N 3.013 123.539 120.570 -0.073 0.000 2.379 130 I HA 0.103 4.225 4.170 -0.081 0.000 0.290 130 I C 1.653 177.730 176.117 -0.066 0.000 1.063 130 I CA 0.117 61.338 61.300 -0.131 0.000 1.351 130 I CB 0.623 38.544 38.000 -0.132 0.000 1.410 130 I HN 0.720 nan 8.210 nan 0.000 0.505 131 T N 1.334 115.865 114.554 -0.038 0.000 2.947 131 T HA 0.550 4.852 4.350 -0.081 0.000 0.180 131 T C 0.475 175.163 174.700 -0.020 0.000 0.750 131 T CA 0.018 62.089 62.100 -0.048 0.000 1.687 131 T CB 0.488 69.312 68.868 -0.075 0.000 2.488 131 T HN 0.502 nan 8.240 nan 0.000 0.417 132 S N 0.228 115.915 115.700 -0.022 0.000 2.622 132 S HA 0.275 4.696 4.470 -0.081 0.000 0.275 132 S C -0.770 173.858 174.600 0.048 0.000 1.112 132 S CA 0.133 58.359 58.200 0.043 0.000 0.837 132 S CB 1.284 64.489 63.200 0.008 0.000 1.082 132 S HN 0.719 nan 8.310 nan 0.000 0.456 133 D N 1.628 122.109 120.400 0.134 0.000 2.312 133 D HA -0.030 4.561 4.640 -0.081 0.000 0.211 133 D C 0.749 177.144 176.300 0.157 0.000 0.964 133 D CA 0.548 54.664 54.000 0.192 0.000 0.877 133 D CB 0.024 40.947 40.800 0.205 0.000 0.924 133 D HN 0.322 nan 8.370 nan 0.000 0.515 134 K N 0.846 121.290 120.400 0.074 0.000 2.458 134 K HA 0.062 4.334 4.320 -0.081 0.000 0.194 134 K C 1.814 178.346 176.600 -0.114 0.000 1.024 134 K CA 0.153 56.450 56.287 0.016 0.000 1.108 134 K CB -0.557 31.986 32.500 0.073 0.000 0.846 134 K HN 0.460 nan 8.250 nan 0.000 0.518 135 C N -0.976 118.206 119.300 -0.196 0.000 2.456 135 C HA 0.110 4.521 4.460 -0.081 0.000 0.279 135 C C 1.176 175.971 174.990 -0.325 0.000 1.427 135 C CA -0.768 58.069 59.018 -0.301 0.000 1.778 135 C CB -1.601 25.916 27.740 -0.372 0.000 1.842 135 C HN 0.199 nan 8.230 nan 0.000 0.531 136 Y N 2.124 122.290 120.300 -0.222 0.000 2.359 136 Y HA 0.356 4.860 4.550 -0.075 0.000 0.330 136 Y C 0.672 176.383 175.900 -0.315 0.000 1.143 136 Y CA 0.023 57.931 58.100 -0.321 0.000 1.318 136 Y CB 0.144 38.207 38.460 -0.661 0.000 1.234 136 Y HN 0.142 nan 8.280 nan 0.000 0.522 137 D N 2.904 123.276 120.400 -0.047 0.000 2.487 137 D HA -0.134 4.458 4.640 -0.081 0.000 0.243 137 D C -0.230 175.997 176.300 -0.122 0.000 1.154 137 D CA 0.155 54.123 54.000 -0.054 0.000 0.876 137 D CB 0.384 41.175 40.800 -0.015 0.000 1.161 137 D HN 0.410 nan 8.370 nan 0.000 0.478 138 N N 3.790 122.434 118.700 -0.093 0.000 2.405 138 N HA -0.013 4.678 4.740 -0.081 0.000 0.260 138 N C 0.233 175.666 175.510 -0.129 0.000 1.152 138 N CA -0.218 52.777 53.050 -0.090 0.000 0.948 138 N CB 0.648 39.123 38.487 -0.021 0.000 1.111 138 N HN 0.343 nan 8.380 nan 0.000 0.485 139 K N 1.848 122.086 120.400 -0.270 0.000 2.444 139 K HA 0.030 4.302 4.320 -0.081 0.000 0.193 139 K C -0.268 176.039 176.600 -0.487 0.000 1.024 139 K CA 0.117 56.039 56.287 -0.608 0.000 1.077 139 K CB 0.152 31.692 32.500 -1.601 0.000 0.833 139 K HN 0.560 nan 8.250 nan 0.000 0.517 140 E N 0.525 120.565 120.200 -0.267 0.000 2.252 140 E HA -0.199 4.103 4.350 -0.081 0.000 0.218 140 E C -0.585 175.585 176.600 -0.716 0.000 1.253 140 E CA 0.958 57.224 56.400 -0.224 0.000 0.705 140 E CB -1.741 27.944 29.700 -0.025 0.000 1.172 140 E HN 0.347 nan 8.360 nan 0.000 0.369 141 W N -1.427 119.522 121.300 -0.585 0.000 3.021 141 W HA 0.632 5.260 4.660 -0.053 0.000 0.337 141 W C 0.787 176.948 176.519 -0.596 0.000 1.171 141 W CA -1.495 55.463 57.345 -0.644 0.000 1.060 141 W CB -0.447 28.808 29.460 -0.342 0.000 1.472 141 W HN -0.087 nan 8.180 nan 0.000 0.594 142 I N 1.168 121.435 120.570 -0.504 0.000 3.564 142 I HA 0.009 4.130 4.170 -0.081 0.000 0.294 142 I C 0.256 175.991 176.117 -0.637 0.000 1.289 142 I CA 0.302 61.242 61.300 -0.600 0.000 1.325 142 I CB -0.266 37.293 38.000 -0.734 0.000 1.039 142 I HN 0.037 nan 8.210 nan 0.000 0.474 143 W N 1.908 122.878 121.300 -0.550 0.000 2.381 143 W HA 0.471 5.101 4.660 -0.050 0.000 0.329 143 W C 0.700 176.939 176.519 -0.468 0.000 1.157 143 W CA -1.060 55.898 57.345 -0.645 0.000 1.240 143 W CB 0.711 29.529 29.460 -1.071 0.000 1.199 143 W HN -0.113 nan 8.180 nan 0.000 0.579 144 G N 1.692 110.444 108.800 -0.079 0.000 2.406 144 G HA2 0.268 4.180 3.960 -0.081 0.000 0.251 144 G HA3 0.268 4.180 3.960 -0.081 0.000 0.251 144 G C -1.205 173.593 174.900 -0.170 0.000 1.271 144 G CA -0.373 44.692 45.100 -0.059 0.000 0.859 144 G HN 0.330 nan 8.290 nan 0.000 0.540 145 Y N 0.861 121.120 120.300 -0.068 0.000 2.411 145 Y HA 0.237 4.744 4.550 -0.072 0.000 0.333 145 Y C 1.516 177.243 175.900 -0.288 0.000 1.186 145 Y CA 0.235 58.164 58.100 -0.284 0.000 1.381 145 Y CB 0.804 38.700 38.460 -0.941 0.000 1.273 145 Y HN 0.349 nan 8.280 nan 0.000 0.546 146 R N 1.685 122.145 120.500 -0.066 0.000 2.598 146 R HA 0.190 4.482 4.340 -0.081 0.000 0.279 146 R C 0.494 176.850 176.300 0.092 0.000 0.984 146 R CA -0.832 55.261 56.100 -0.012 0.000 0.999 146 R CB 1.065 31.347 30.300 -0.030 0.000 1.114 146 R HN 0.671 nan 8.270 nan 0.000 0.493 147 E N 1.169 121.428 120.200 0.097 0.000 2.267 147 E HA -0.200 4.102 4.350 -0.081 0.000 0.197 147 E C 1.083 177.759 176.600 0.127 0.000 0.998 147 E CA 1.221 57.711 56.400 0.150 0.000 0.830 147 E CB -0.062 29.606 29.700 -0.054 0.000 0.751 147 E HN 0.519 nan 8.360 nan 0.000 0.491 148 N N 0.670 119.416 118.700 0.076 0.000 2.383 148 N HA -0.062 4.630 4.740 -0.081 0.000 0.192 148 N C -0.167 175.409 175.510 0.109 0.000 1.141 148 N CA 0.194 53.276 53.050 0.054 0.000 0.851 148 N CB 0.122 38.611 38.487 0.004 0.000 0.976 148 N HN 0.136 nan 8.380 nan 0.000 0.465 149 E N 0.218 120.544 120.200 0.211 0.000 2.314 149 E HA 0.501 4.802 4.350 -0.081 0.000 0.262 149 E C -0.250 176.500 176.600 0.251 0.000 1.093 149 E CA -0.905 55.641 56.400 0.244 0.000 0.908 149 E CB 1.039 30.930 29.700 0.319 0.000 1.091 149 E HN 0.273 nan 8.360 nan 0.000 0.425 150 A N 2.543 125.472 122.820 0.181 0.000 2.531 150 A HA 0.068 4.339 4.320 -0.081 0.000 0.236 150 A C 0.112 177.746 177.584 0.082 0.000 1.062 150 A CA 0.147 52.247 52.037 0.104 0.000 0.760 150 A CB 0.075 19.114 19.000 0.065 0.000 0.995 150 A HN 0.431 nan 8.150 nan 0.000 0.501 151 M N 1.489 121.086 119.600 -0.004 0.000 2.288 151 M HA 0.571 5.002 4.480 -0.081 0.000 0.334 151 M C 0.903 177.172 176.300 -0.053 0.000 1.150 151 M CA 0.708 55.961 55.300 -0.079 0.000 1.118 151 M CB 0.845 33.383 32.600 -0.104 0.000 1.501 151 M HN 1.043 nan 8.290 nan 0.000 0.462 152 G N -0.054 108.701 108.800 -0.076 0.000 2.586 152 G HA2 0.565 4.476 3.960 -0.081 0.000 0.105 152 G HA3 0.565 4.476 3.960 -0.081 0.000 0.105 152 G C -0.822 174.045 174.900 -0.056 0.000 1.129 152 G CA 0.205 45.278 45.100 -0.045 0.000 1.127 152 G HN 1.145 nan 8.290 nan 0.000 0.532 153 G N -1.989 106.801 108.800 -0.017 0.000 2.634 153 G HA2 0.392 4.303 3.960 -0.081 0.000 0.568 153 G HA3 0.392 4.303 3.960 -0.081 0.000 0.568 153 G C -0.248 174.692 174.900 0.068 0.000 1.495 153 G CA 0.501 45.601 45.100 -0.001 0.000 0.903 153 G HN 1.476 nan 8.290 nan 0.000 0.646 154 Y N 1.850 122.144 120.300 -0.010 0.000 2.138 154 Y HA 0.100 4.602 4.550 -0.080 0.000 0.286 154 Y C 1.718 177.631 175.900 0.021 0.000 1.115 154 Y CA 2.104 60.221 58.100 0.028 0.000 1.105 154 Y CB 0.148 38.647 38.460 0.064 0.000 1.004 154 Y HN 0.717 nan 8.280 nan 0.000 0.494 155 D N -0.016 120.447 120.400 0.105 0.000 2.354 155 D HA 0.041 4.633 4.640 -0.081 0.000 0.247 155 D C -2.060 174.097 176.300 -0.238 0.000 1.138 155 D CA -1.509 52.380 54.000 -0.184 0.000 0.958 155 D CB 1.154 41.821 40.800 -0.222 0.000 1.144 155 D HN 0.068 nan 8.370 nan 0.000 0.458 156 P HA -0.183 nan 4.420 nan 0.000 0.216 156 P C 1.359 178.390 177.300 -0.447 0.000 1.150 156 P CA 1.265 64.144 63.100 -0.369 0.000 0.843 156 P CB -0.209 31.299 31.700 -0.320 0.000 0.787 157 Y N 0.466 120.543 120.300 -0.373 0.000 2.089 157 Y HA -0.200 4.302 4.550 -0.081 0.000 0.282 157 Y C 2.305 178.081 175.900 -0.207 0.000 1.139 157 Y CA 2.035 59.971 58.100 -0.274 0.000 1.123 157 Y CB -1.029 37.322 38.460 -0.182 0.000 0.980 157 Y HN -0.160 nan 8.280 nan 0.000 0.493 158 S N 0.942 116.398 115.700 -0.407 0.000 2.359 158 S HA -0.259 4.163 4.470 -0.081 0.000 0.224 158 S C 1.974 176.371 174.600 -0.338 0.000 1.035 158 S CA 1.460 59.413 58.200 -0.412 0.000 1.018 158 S CB -0.706 62.450 63.200 -0.073 0.000 0.876 158 S HN 0.647 nan 8.310 nan 0.000 0.448 159 N N 1.181 119.742 118.700 -0.231 0.000 2.166 159 N HA -0.128 4.564 4.740 -0.081 0.000 0.186 159 N C 1.858 177.282 175.510 -0.143 0.000 1.019 159 N CA 1.610 54.583 53.050 -0.129 0.000 0.856 159 N CB -0.165 38.317 38.487 -0.010 0.000 0.993 159 N HN 0.525 nan 8.380 nan 0.000 0.426 160 S N 0.248 115.740 115.700 -0.347 0.000 2.399 160 S HA -0.014 4.408 4.470 -0.081 0.000 0.231 160 S C 1.758 176.227 174.600 -0.218 0.000 1.022 160 S CA 0.582 58.600 58.200 -0.305 0.000 0.983 160 S CB -0.039 62.838 63.200 -0.539 0.000 0.803 160 S HN 0.159 nan 8.310 nan 0.000 0.480 161 K N 1.302 121.499 120.400 -0.338 0.000 2.155 161 K HA 0.130 4.401 4.320 -0.081 0.000 0.203 161 K C 2.373 178.851 176.600 -0.203 0.000 1.052 161 K CA 1.127 57.239 56.287 -0.291 0.000 0.948 161 K CB -1.206 31.036 32.500 -0.431 0.000 0.728 161 K HN 0.530 nan 8.250 nan 0.000 0.448 162 G N 0.859 109.543 108.800 -0.193 0.000 2.418 162 G HA2 -0.243 3.669 3.960 -0.081 0.000 0.217 162 G HA3 -0.243 3.669 3.960 -0.081 0.000 0.217 162 G C 1.822 176.669 174.900 -0.088 0.000 1.158 162 G CA 0.892 45.902 45.100 -0.149 0.000 0.771 162 G HN 0.270 nan 8.290 nan 0.000 0.545 163 C N 0.859 120.131 119.300 -0.047 0.000 2.429 163 C HA 0.188 4.599 4.460 -0.081 0.000 0.277 163 C C 3.530 178.513 174.990 -0.012 0.000 1.262 163 C CA 0.782 59.798 59.018 -0.002 0.000 1.733 163 C CB -0.885 26.896 27.740 0.068 0.000 2.010 163 C HN 0.568 nan 8.230 nan 0.000 0.483 164 A N 0.299 123.098 122.820 -0.034 0.000 1.972 164 A HA -0.176 4.096 4.320 -0.081 0.000 0.219 164 A C 2.124 179.696 177.584 -0.019 0.000 1.169 164 A CA 1.582 53.606 52.037 -0.021 0.000 0.635 164 A CB -0.409 18.574 19.000 -0.028 0.000 0.810 164 A HN 0.608 nan 8.150 nan 0.000 0.446 165 E N -0.387 119.782 120.200 -0.051 0.000 2.047 165 E HA -0.150 4.152 4.350 -0.081 0.000 0.191 165 E C 1.987 178.575 176.600 -0.021 0.000 0.987 165 E CA 0.970 57.339 56.400 -0.053 0.000 0.799 165 E CB -0.414 29.218 29.700 -0.115 0.000 0.752 165 E HN 0.487 nan 8.360 nan 0.000 0.449 166 L N 0.464 121.675 121.223 -0.021 0.000 2.012 166 L HA -0.179 4.112 4.340 -0.081 0.000 0.210 166 L C 2.554 179.447 176.870 0.039 0.000 1.073 166 L CA 1.097 55.938 54.840 0.001 0.000 0.748 166 L CB -0.875 41.181 42.059 -0.004 0.000 0.891 166 L HN -0.036 nan 8.230 nan 0.000 0.431 167 V N -0.882 119.063 119.914 0.052 0.000 2.287 167 V HA -0.362 3.709 4.120 -0.081 0.000 0.248 167 V C 2.437 178.632 176.094 0.167 0.000 1.053 167 V CA 2.369 64.737 62.300 0.113 0.000 1.027 167 V CB -0.934 30.925 31.823 0.060 0.000 0.646 167 V HN 0.534 nan 8.190 nan 0.000 0.447 168 T N -0.932 113.680 114.554 0.097 0.000 2.746 168 T HA -0.212 4.090 4.350 -0.081 0.000 0.267 168 T C 2.119 176.910 174.700 0.151 0.000 1.039 168 T CA 1.812 63.984 62.100 0.121 0.000 1.142 168 T CB -0.339 68.570 68.868 0.068 0.000 0.866 168 T HN 0.513 nan 8.240 nan 0.000 0.444 169 S N 0.697 116.452 115.700 0.091 0.000 2.368 169 S HA -0.144 4.277 4.470 -0.081 0.000 0.225 169 S C 2.366 177.001 174.600 0.059 0.000 1.030 169 S CA 1.842 60.080 58.200 0.063 0.000 0.999 169 S CB -0.589 62.624 63.200 0.021 0.000 0.844 169 S HN 0.449 nan 8.310 nan 0.000 0.459 170 S N -0.925 114.813 115.700 0.064 0.000 2.368 170 S HA -0.058 4.363 4.470 -0.081 0.000 0.224 170 S C 1.708 176.279 174.600 -0.049 0.000 1.029 170 S CA 1.135 59.329 58.200 -0.010 0.000 0.988 170 S CB -0.657 62.539 63.200 -0.006 0.000 0.838 170 S HN 0.692 nan 8.310 nan 0.000 0.462 171 Y N 1.849 122.165 120.300 0.027 0.000 2.181 171 Y HA -0.031 4.471 4.550 -0.081 0.000 0.288 171 Y C 2.674 178.622 175.900 0.081 0.000 1.146 171 Y CA 1.926 60.101 58.100 0.126 0.000 1.164 171 Y CB -0.330 38.298 38.460 0.280 0.000 0.982 171 Y HN 0.240 nan 8.280 nan 0.000 0.515 172 R N 0.396 121.077 120.500 0.302 0.000 2.070 172 R HA -0.186 4.106 4.340 -0.081 0.000 0.233 172 R C 1.851 178.183 176.300 0.053 0.000 1.137 172 R CA 2.105 58.368 56.100 0.273 0.000 0.945 172 R CB -0.468 29.960 30.300 0.214 0.000 0.845 172 R HN 0.448 nan 8.270 nan 0.000 0.430 173 N N -0.567 118.112 118.700 -0.035 0.000 2.166 173 N HA -0.113 4.579 4.740 -0.081 0.000 0.186 173 N C 1.567 176.925 175.510 -0.253 0.000 1.019 173 N CA 1.567 54.552 53.050 -0.108 0.000 0.856 173 N CB 0.052 38.476 38.487 -0.105 0.000 0.993 173 N HN 0.172 nan 8.380 nan 0.000 0.426 174 S N -0.355 115.053 115.700 -0.487 0.000 2.388 174 S HA 0.090 4.512 4.470 -0.081 0.000 0.223 174 S C 1.140 175.125 174.600 -1.026 0.000 1.034 174 S CA 0.738 58.401 58.200 -0.896 0.000 0.963 174 S CB 0.029 62.342 63.200 -1.480 0.000 0.827 174 S HN 0.306 nan 8.310 nan 0.000 0.481 175 F N -1.123 118.549 119.950 -0.464 0.000 2.752 175 F HA 0.434 4.913 4.527 -0.080 0.000 0.310 175 F C 0.290 175.518 175.800 -0.953 0.000 1.097 175 F CA -0.321 57.239 58.000 -0.733 0.000 1.238 175 F CB 0.518 38.902 39.000 -1.026 0.000 1.061 175 F HN 0.038 nan 8.300 nan 0.000 0.591 176 F N 0.115 119.940 119.950 -0.208 0.000 2.841 176 F HA 0.227 4.706 4.527 -0.081 0.000 0.358 176 F C 0.449 176.142 175.800 -0.179 0.000 1.261 176 F CA -0.849 56.794 58.000 -0.595 0.000 1.233 176 F CB -0.072 38.777 39.000 -0.251 0.000 1.008 176 F HN -0.177 nan 8.300 nan 0.000 0.507 177 N N 2.637 121.380 118.700 0.071 0.000 2.454 177 N HA 0.008 4.699 4.740 -0.081 0.000 0.260 177 N C -1.718 174.000 175.510 0.348 0.000 1.218 177 N CA -0.916 52.234 53.050 0.168 0.000 0.904 177 N CB 1.445 39.971 38.487 0.066 0.000 1.065 177 N HN 0.004 nan 8.380 nan 0.000 0.462 178 P HA -0.119 nan 4.420 nan 0.000 0.216 178 P C 0.702 178.108 177.300 0.177 0.000 1.150 178 P CA 1.537 64.761 63.100 0.206 0.000 0.843 178 P CB 0.098 31.853 31.700 0.092 0.000 0.787 179 A N -0.891 122.007 122.820 0.131 0.000 2.070 179 A HA -0.166 4.105 4.320 -0.081 0.000 0.220 179 A C 1.647 179.294 177.584 0.105 0.000 1.159 179 A CA 1.524 53.615 52.037 0.090 0.000 0.656 179 A CB -1.231 17.802 19.000 0.055 0.000 0.800 179 A HN 0.312 nan 8.150 nan 0.000 0.453 180 N N -2.320 116.482 118.700 0.171 0.000 2.235 180 N HA 0.113 4.804 4.740 -0.081 0.000 0.231 180 N C 0.747 176.212 175.510 -0.075 0.000 1.177 180 N CA -0.150 52.977 53.050 0.128 0.000 0.874 180 N CB 0.143 38.762 38.487 0.220 0.000 1.097 180 N HN 0.500 nan 8.380 nan 0.000 0.518 181 Y N 1.890 122.061 120.300 -0.214 0.000 2.193 181 Y HA -0.178 4.325 4.550 -0.080 0.000 0.285 181 Y C 2.302 177.954 175.900 -0.414 0.000 1.166 181 Y CA 1.823 59.606 58.100 -0.529 0.000 1.181 181 Y CB -0.474 37.888 38.460 -0.164 0.000 0.976 181 Y HN 0.046 nan 8.280 nan 0.000 0.520 182 G N -0.825 107.873 108.800 -0.170 0.000 2.527 182 G HA2 -0.200 3.712 3.960 -0.081 0.000 0.219 182 G HA3 -0.200 3.712 3.960 -0.081 0.000 0.219 182 G C 1.246 176.008 174.900 -0.230 0.000 1.117 182 G CA 1.020 46.018 45.100 -0.171 0.000 0.759 182 G HN 0.562 nan 8.290 nan 0.000 0.556 183 Q N -0.922 118.720 119.800 -0.263 0.000 2.389 183 Q HA 0.065 4.357 4.340 -0.081 0.000 0.201 183 Q C 2.254 178.157 176.000 -0.161 0.000 0.956 183 Q CA 0.993 56.703 55.803 -0.153 0.000 0.871 183 Q CB -0.088 28.628 28.738 -0.036 0.000 0.990 183 Q HN 0.798 nan 8.270 nan 0.000 0.554 184 H N -0.946 118.076 119.070 -0.080 0.000 2.448 184 H HA 0.282 4.790 4.556 -0.081 0.000 0.292 184 H C 1.256 176.484 175.328 -0.166 0.000 1.035 184 H CA 0.939 56.963 56.048 -0.040 0.000 1.349 184 H CB -0.332 29.502 29.762 0.120 0.000 1.425 184 H HN 0.373 nan 8.280 nan 0.000 0.539 185 G N 0.335 108.686 108.800 -0.749 0.000 2.168 185 G HA2 -0.303 3.608 3.960 -0.081 0.000 0.257 185 G HA3 -0.303 3.608 3.960 -0.081 0.000 0.257 185 G C -0.026 174.711 174.900 -0.271 0.000 0.997 185 G CA 0.700 45.236 45.100 -0.940 0.000 0.708 185 G HN 0.677 nan 8.290 nan 0.000 0.520 186 T N 0.657 115.410 114.554 0.332 0.000 2.758 186 T HA 0.681 4.982 4.350 -0.081 0.000 0.285 186 T C 0.285 175.192 174.700 0.346 0.000 0.981 186 T CA 0.421 62.663 62.100 0.236 0.000 0.965 186 T CB 1.820 70.644 68.868 -0.074 0.000 0.927 186 T HN 1.259 nan 8.240 nan 0.000 0.448 187 A N 3.689 126.646 122.820 0.228 0.000 2.256 187 A HA 0.662 4.933 4.320 -0.081 0.000 0.317 187 A C -0.206 177.407 177.584 0.048 0.000 1.318 187 A CA -0.598 51.548 52.037 0.182 0.000 0.894 187 A CB 0.293 19.382 19.000 0.147 0.000 1.165 187 A HN 0.691 nan 8.150 nan 0.000 0.525 188 V N 2.032 121.971 119.914 0.041 0.000 2.398 188 V HA 0.770 4.841 4.120 -0.081 0.000 0.286 188 V C 0.482 176.632 176.094 0.093 0.000 1.026 188 V CA 0.030 62.330 62.300 -0.001 0.000 0.868 188 V CB 1.069 32.865 31.823 -0.045 0.000 0.982 188 V HN 1.174 nan 8.190 nan 0.000 0.443 189 A N 3.418 126.293 122.820 0.091 0.000 2.527 189 A HA 0.986 5.257 4.320 -0.081 0.000 0.293 189 A C -0.194 177.472 177.584 0.136 0.000 1.117 189 A CA -0.459 51.687 52.037 0.182 0.000 0.723 189 A CB 2.198 21.372 19.000 0.290 0.000 1.313 189 A HN 0.876 nan 8.150 nan 0.000 0.411 190 T N -1.408 113.255 114.554 0.182 0.000 2.887 190 T HA 0.736 5.037 4.350 -0.081 0.000 0.288 190 T C -0.381 174.429 174.700 0.183 0.000 1.021 190 T CA -0.274 61.894 62.100 0.112 0.000 1.000 190 T CB 1.036 69.936 68.868 0.054 0.000 1.034 190 T HN 1.868 nan 8.240 nan 0.000 0.467 191 V N 0.094 120.061 119.914 0.089 0.000 2.588 191 V HA 0.798 4.870 4.120 -0.081 0.000 0.304 191 V C -0.781 175.405 176.094 0.154 0.000 1.042 191 V CA -1.317 61.092 62.300 0.182 0.000 0.877 191 V CB 1.452 33.260 31.823 -0.025 0.000 0.996 191 V HN 0.986 nan 8.190 nan 0.000 0.425 192 R N 3.181 123.834 120.500 0.254 0.000 2.393 192 R HA 0.921 5.213 4.340 -0.081 0.000 0.315 192 R C -0.428 176.053 176.300 0.302 0.000 0.952 192 R CA -0.140 56.086 56.100 0.210 0.000 0.842 192 R CB 2.044 32.437 30.300 0.155 0.000 1.163 192 R HN 1.210 nan 8.270 nan 0.000 0.450 193 A N 1.448 124.436 122.820 0.279 0.000 2.612 193 A HA 0.886 5.157 4.320 -0.081 0.000 0.293 193 A C -1.039 176.673 177.584 0.212 0.000 1.075 193 A CA -0.505 51.696 52.037 0.273 0.000 0.680 193 A CB 2.090 21.282 19.000 0.319 0.000 1.279 193 A HN 0.760 nan 8.150 nan 0.000 0.411 194 G N -0.533 108.372 108.800 0.176 0.000 2.721 194 G HA2 0.532 4.444 3.960 -0.081 0.000 0.296 194 G HA3 0.532 4.444 3.960 -0.081 0.000 0.296 194 G C -0.695 174.265 174.900 0.100 0.000 1.383 194 G CA 0.010 45.193 45.100 0.138 0.000 0.788 194 G HN 1.357 nan 8.290 nan 0.000 0.500 195 N N -1.288 117.446 118.700 0.057 0.000 2.725 195 N HA -0.160 4.532 4.740 -0.081 0.000 0.251 195 N C 0.040 175.712 175.510 0.269 0.000 1.031 195 N CA 0.893 53.964 53.050 0.034 0.000 0.720 195 N CB -1.307 36.996 38.487 -0.306 0.000 0.930 195 N HN 0.452 nan 8.380 nan 0.000 0.543 196 V N 1.498 121.557 119.914 0.241 0.000 2.498 196 V HA 0.474 4.545 4.120 -0.081 0.000 0.279 196 V C 1.081 177.326 176.094 0.251 0.000 1.048 196 V CA -0.480 61.956 62.300 0.227 0.000 0.967 196 V CB 1.201 33.139 31.823 0.192 0.000 0.988 196 V HN 0.299 nan 8.190 nan 0.000 0.473 197 I N 1.784 122.440 120.570 0.143 0.000 2.934 197 I HA 1.105 5.226 4.170 -0.081 0.000 0.306 197 I C 0.051 176.078 176.117 -0.148 0.000 1.110 197 I CA -0.681 60.605 61.300 -0.022 0.000 1.019 197 I CB 2.548 40.478 38.000 -0.117 0.000 1.227 197 I HN 0.760 nan 8.210 nan 0.000 0.434 198 G N 1.335 110.019 108.800 -0.193 0.000 2.316 198 G HA2 0.469 4.381 3.960 -0.081 0.000 0.296 198 G HA3 0.469 4.381 3.960 -0.081 0.000 0.296 198 G C -0.883 173.844 174.900 -0.288 0.000 1.399 198 G CA -0.327 44.554 45.100 -0.364 0.000 0.833 198 G HN 1.026 nan 8.290 nan 0.000 0.565 199 G N -1.451 107.128 108.800 -0.369 0.000 2.491 199 G HA2 0.566 4.478 3.960 -0.081 0.000 0.242 199 G HA3 0.566 4.478 3.960 -0.081 0.000 0.242 199 G C 1.292 175.485 174.900 -1.178 0.000 1.266 199 G CA 1.365 45.957 45.100 -0.846 0.000 0.844 199 G HN 2.353 nan 8.290 nan 0.000 0.571 200 G N 0.955 108.801 108.800 -1.591 0.000 2.157 200 G HA2 -0.232 3.679 3.960 -0.081 0.000 0.239 200 G HA3 -0.232 3.679 3.960 -0.081 0.000 0.239 200 G C 0.118 174.604 174.900 -0.689 0.000 0.982 200 G CA 0.407 44.819 45.100 -1.147 0.000 0.650 200 G HN 0.992 nan 8.290 nan 0.000 0.527 201 D N -0.235 119.559 120.400 -1.010 0.000 2.373 201 D HA 0.455 5.047 4.640 -0.081 0.000 0.227 201 D C 0.648 176.472 176.300 -0.793 0.000 1.091 201 D CA -0.766 52.605 54.000 -1.047 0.000 0.840 201 D CB 0.053 39.744 40.800 -1.849 0.000 1.060 201 D HN 0.193 nan 8.370 nan 0.000 0.502 202 W N 3.362 124.487 121.300 -0.293 0.000 3.067 202 W HA 0.419 5.032 4.660 -0.080 0.000 0.417 202 W C 0.286 176.706 176.519 -0.164 0.000 1.029 202 W CA -0.782 56.443 57.345 -0.200 0.000 1.992 202 W CB -0.146 29.231 29.460 -0.138 0.000 1.122 202 W HN 0.438 nan 8.180 nan 0.000 0.681 203 A N 1.129 123.903 122.820 -0.077 0.000 2.483 203 A HA 0.297 4.569 4.320 -0.081 0.000 0.238 203 A C 0.128 177.678 177.584 -0.056 0.000 1.070 203 A CA 0.208 52.206 52.037 -0.066 0.000 0.770 203 A CB 0.442 19.366 19.000 -0.126 0.000 1.008 203 A HN 0.229 nan 8.150 nan 0.000 0.497 204 L N 1.058 122.263 121.223 -0.030 0.000 2.418 204 L HA 0.246 4.538 4.340 -0.081 0.000 0.265 204 L C 0.119 176.962 176.870 -0.045 0.000 1.143 204 L CA -0.384 54.441 54.840 -0.025 0.000 0.809 204 L CB 0.341 42.396 42.059 -0.007 0.000 1.124 204 L HN 0.806 nan 8.230 nan 0.000 0.456 205 D N 1.572 121.945 120.400 -0.045 0.000 2.697 205 D HA -0.182 4.409 4.640 -0.081 0.000 0.238 205 D C -0.140 176.126 176.300 -0.056 0.000 1.152 205 D CA 1.006 54.979 54.000 -0.045 0.000 0.666 205 D CB -0.624 40.161 40.800 -0.024 0.000 1.037 205 D HN 0.521 nan 8.370 nan 0.000 0.423 206 R N 0.059 120.503 120.500 -0.094 0.000 2.513 206 R HA 0.374 4.666 4.340 -0.081 0.000 0.301 206 R C 2.032 178.226 176.300 -0.177 0.000 0.968 206 R CA -0.740 55.295 56.100 -0.109 0.000 0.872 206 R CB 1.536 31.747 30.300 -0.148 0.000 1.177 206 R HN 0.085 nan 8.270 nan 0.000 0.444 207 I N 0.219 120.685 120.570 -0.174 0.000 2.113 207 I HA -0.281 3.840 4.170 -0.081 0.000 0.242 207 I C 1.441 177.326 176.117 -0.387 0.000 1.064 207 I CA 1.545 62.688 61.300 -0.263 0.000 1.320 207 I CB -0.420 37.426 38.000 -0.257 0.000 1.028 207 I HN 0.270 nan 8.210 nan 0.000 0.406 208 V N 1.650 121.272 119.914 -0.487 0.000 2.295 208 V HA -0.122 3.949 4.120 -0.081 0.000 0.246 208 V C 0.173 175.986 176.094 -0.468 0.000 1.049 208 V CA 2.435 64.433 62.300 -0.503 0.000 1.024 208 V CB -2.035 29.473 31.823 -0.525 0.000 0.648 208 V HN 0.350 nan 8.190 nan 0.000 0.447 209 P HA -0.105 nan 4.420 nan 0.000 0.216 209 P C 1.135 178.227 177.300 -0.346 0.000 1.153 209 P CA 1.418 64.260 63.100 -0.431 0.000 0.848 209 P CB -0.055 31.417 31.700 -0.380 0.000 0.787 210 D N -0.961 119.265 120.400 -0.290 0.000 2.178 210 D HA -0.088 4.503 4.640 -0.081 0.000 0.202 210 D C 1.951 178.051 176.300 -0.334 0.000 0.974 210 D CA 0.897 54.755 54.000 -0.238 0.000 0.841 210 D CB -0.544 40.147 40.800 -0.182 0.000 0.953 210 D HN 0.206 nan 8.370 nan 0.000 0.478 211 I N 0.433 120.724 120.570 -0.465 0.000 2.252 211 I HA -0.222 3.900 4.170 -0.081 0.000 0.245 211 I C 2.310 177.850 176.117 -0.962 0.000 1.102 211 I CA 0.669 61.537 61.300 -0.720 0.000 1.385 211 I CB -0.104 37.434 38.000 -0.770 0.000 1.064 211 I HN -0.029 nan 8.210 nan 0.000 0.414 212 L N 0.097 120.880 121.223 -0.732 0.000 2.093 212 L HA -0.161 4.131 4.340 -0.081 0.000 0.208 212 L C 2.713 179.382 176.870 -0.336 0.000 1.085 212 L CA 1.212 55.655 54.840 -0.662 0.000 0.755 212 L CB -0.548 40.982 42.059 -0.881 0.000 0.904 212 L HN 0.166 nan 8.230 nan 0.000 0.435 213 R N -0.115 120.254 120.500 -0.219 0.000 2.092 213 R HA -0.105 4.187 4.340 -0.081 0.000 0.231 213 R C 2.418 178.696 176.300 -0.036 0.000 1.119 213 R CA 1.218 57.313 56.100 -0.008 0.000 0.970 213 R CB -0.391 29.912 30.300 0.004 0.000 0.864 213 R HN 0.355 nan 8.270 nan 0.000 0.440 214 A N 0.921 123.647 122.820 -0.156 0.000 1.855 214 A HA -0.089 4.182 4.320 -0.081 0.000 0.215 214 A C 2.010 179.599 177.584 0.008 0.000 1.191 214 A CA 0.957 52.946 52.037 -0.080 0.000 0.613 214 A CB -0.766 18.158 19.000 -0.127 0.000 0.829 214 A HN 0.238 nan 8.150 nan 0.000 0.442 215 F N -0.295 119.421 119.950 -0.391 0.000 2.126 215 F HA -0.230 4.248 4.527 -0.081 0.000 0.299 215 F C 2.542 178.116 175.800 -0.377 0.000 1.096 215 F CA 1.316 58.887 58.000 -0.715 0.000 1.255 215 F CB -0.210 37.753 39.000 -1.727 0.000 0.997 215 F HN 0.373 nan 8.300 nan 0.000 0.479 216 E N 0.463 120.678 120.200 0.025 0.000 2.070 216 E HA -0.272 4.029 4.350 -0.081 0.000 0.197 216 E C 1.505 178.225 176.600 0.201 0.000 1.004 216 E CA 1.466 58.020 56.400 0.257 0.000 0.805 216 E CB -0.080 29.822 29.700 0.336 0.000 0.744 216 E HN 0.505 nan 8.360 nan 0.000 0.451 217 Q N -0.439 119.439 119.800 0.130 0.000 2.222 217 Q HA 0.143 4.435 4.340 -0.081 0.000 0.206 217 Q C -0.161 175.892 176.000 0.089 0.000 0.877 217 Q CA 0.046 55.911 55.803 0.103 0.000 0.958 217 Q CB 0.864 29.650 28.738 0.079 0.000 1.075 217 Q HN 0.075 nan 8.270 nan 0.000 0.483 218 S N 1.276 117.037 115.700 0.102 0.000 3.533 218 S HA -0.143 4.279 4.470 -0.081 0.000 0.347 218 S C -0.118 174.521 174.600 0.064 0.000 1.101 218 S CA 0.768 59.019 58.200 0.086 0.000 1.009 218 S CB -0.762 62.491 63.200 0.088 0.000 0.916 218 S HN 0.452 nan 8.310 nan 0.000 0.496 219 Q N 0.134 119.974 119.800 0.065 0.000 2.245 219 Q HA 0.443 4.735 4.340 -0.081 0.000 0.256 219 Q C -2.584 173.459 176.000 0.072 0.000 0.942 219 Q CA -2.312 53.523 55.803 0.053 0.000 0.896 219 Q CB 0.714 29.476 28.738 0.040 0.000 1.272 219 Q HN 0.136 nan 8.270 nan 0.000 0.442 220 P HA -0.000 nan 4.420 nan 0.000 0.268 220 P C -0.460 176.894 177.300 0.090 0.000 1.204 220 P CA -0.165 62.989 63.100 0.090 0.000 0.768 220 P CB 0.594 32.322 31.700 0.047 0.000 0.842 221 V N 6.073 126.068 119.914 0.136 0.000 2.455 221 V HA 0.207 4.278 4.120 -0.081 0.000 0.273 221 V C -0.070 176.083 176.094 0.099 0.000 1.045 221 V CA -0.325 62.007 62.300 0.053 0.000 0.976 221 V CB -0.429 31.363 31.823 -0.051 0.000 0.993 221 V HN 0.312 nan 8.190 nan 0.000 0.475 222 I N 7.945 128.543 120.570 0.045 0.000 2.395 222 I HA 0.353 4.474 4.170 -0.081 0.000 0.289 222 I C 0.037 176.183 176.117 0.047 0.000 1.023 222 I CA 0.004 61.340 61.300 0.060 0.000 1.350 222 I CB 1.012 39.029 38.000 0.028 0.000 1.409 222 I HN 0.446 nan 8.210 nan 0.000 0.507 223 I N 6.297 126.922 120.570 0.093 0.000 2.441 223 I HA 0.343 4.465 4.170 -0.081 0.000 0.295 223 I C 0.580 176.722 176.117 0.042 0.000 0.994 223 I CA -0.529 60.800 61.300 0.050 0.000 1.144 223 I CB 1.955 39.999 38.000 0.074 0.000 1.314 223 I HN 0.615 nan 8.210 nan 0.000 0.445 224 R N 2.671 123.178 120.500 0.013 0.000 2.005 224 R HA 0.097 4.389 4.340 -0.081 0.000 0.213 224 R C 0.502 176.815 176.300 0.021 0.000 1.308 224 R CA 0.516 56.629 56.100 0.021 0.000 1.022 224 R CB -0.175 30.135 30.300 0.017 0.000 0.883 224 R HN 0.490 nan 8.270 nan 0.000 0.470 225 N N 2.129 120.835 118.700 0.010 0.000 2.589 225 N HA 0.133 4.825 4.740 -0.081 0.000 0.232 225 N C -2.062 173.405 175.510 -0.071 0.000 1.015 225 N CA -2.061 50.994 53.050 0.009 0.000 0.931 225 N CB 1.196 39.712 38.487 0.048 0.000 1.150 225 N HN -0.003 nan 8.380 nan 0.000 0.512 226 P HA -0.112 nan 4.420 nan 0.000 0.225 226 P C 0.111 177.194 177.300 -0.361 0.000 1.148 226 P CA 1.193 64.115 63.100 -0.297 0.000 0.779 226 P CB 0.248 31.742 31.700 -0.343 0.000 0.780 227 H N -0.505 118.505 119.070 -0.100 0.000 2.575 227 H HA 0.343 4.851 4.556 -0.080 0.000 0.267 227 H C 0.928 176.186 175.328 -0.117 0.000 0.966 227 H CA -0.246 55.711 56.048 -0.153 0.000 1.165 227 H CB -0.142 29.419 29.762 -0.336 0.000 1.433 227 H HN 0.093 nan 8.280 nan 0.000 0.544 228 A N 1.947 124.770 122.820 0.006 0.000 2.546 228 A HA 0.253 4.525 4.320 -0.081 0.000 0.243 228 A C 0.336 177.898 177.584 -0.036 0.000 1.063 228 A CA 0.315 52.350 52.037 -0.002 0.000 0.757 228 A CB -0.394 18.618 19.000 0.020 0.000 0.991 228 A HN 0.275 nan 8.150 nan 0.000 0.503 229 I N 3.138 123.620 120.570 -0.146 0.000 2.509 229 I HA 0.524 4.646 4.170 -0.081 0.000 0.293 229 I C -0.045 175.718 176.117 -0.590 0.000 1.020 229 I CA -0.702 60.380 61.300 -0.363 0.000 1.088 229 I CB 1.765 39.407 38.000 -0.598 0.000 1.267 229 I HN 0.630 nan 8.210 nan 0.000 0.430 230 R N 5.602 125.714 120.500 -0.648 0.000 2.626 230 R HA 0.354 4.646 4.340 -0.081 0.000 0.274 230 R C -2.745 173.050 176.300 -0.841 0.000 1.031 230 R CA -1.821 53.760 56.100 -0.865 0.000 0.898 230 R CB 2.154 31.632 30.300 -1.370 0.000 1.222 230 R HN 0.250 nan 8.270 nan 0.000 0.455 231 P HA 0.045 nan 4.420 nan 0.000 0.241 231 P C -0.518 176.699 177.300 -0.138 0.000 1.760 231 P CA -0.242 62.753 63.100 -0.175 0.000 1.081 231 P CB -0.414 31.306 31.700 0.033 0.000 1.975 232 W N 2.808 124.130 121.300 0.037 0.000 2.193 232 W HA 0.157 4.770 4.660 -0.078 0.000 0.338 232 W C 1.055 177.627 176.519 0.088 0.000 1.310 232 W CA -0.023 57.349 57.345 0.044 0.000 1.243 232 W CB 0.405 29.872 29.460 0.011 0.000 1.165 232 W HN 0.327 nan 8.180 nan 0.000 0.566 233 Q N 1.518 121.532 119.800 0.357 0.000 2.353 233 Q HA 0.227 4.518 4.340 -0.081 0.000 0.275 233 Q C -0.904 175.222 176.000 0.209 0.000 1.029 233 Q CA -1.179 54.786 55.803 0.270 0.000 0.848 233 Q CB 1.706 30.583 28.738 0.231 0.000 1.390 233 Q HN 0.513 nan 8.270 nan 0.000 0.401 234 H N 2.028 121.164 119.070 0.110 0.000 2.897 234 H HA 0.007 4.515 4.556 -0.081 0.000 0.347 234 H C 0.917 176.132 175.328 -0.188 0.000 1.068 234 H CA 0.882 56.925 56.048 -0.007 0.000 1.426 234 H CB 1.888 31.689 29.762 0.065 0.000 1.410 234 H HN 0.693 nan 8.280 nan 0.000 0.597 235 V N 6.125 125.726 119.914 -0.523 0.000 2.453 235 V HA -0.258 3.813 4.120 -0.081 0.000 0.252 235 V C 2.230 178.031 176.094 -0.488 0.000 1.068 235 V CA 1.984 63.965 62.300 -0.533 0.000 1.070 235 V CB -0.483 30.757 31.823 -0.971 0.000 0.664 235 V HN 0.733 nan 8.190 nan 0.000 0.461 236 L N -0.375 120.583 121.223 -0.442 0.000 2.291 236 L HA -0.058 4.234 4.340 -0.081 0.000 0.214 236 L C 2.654 179.107 176.870 -0.695 0.000 1.120 236 L CA 1.051 55.455 54.840 -0.726 0.000 0.799 236 L CB -0.647 40.554 42.059 -1.430 0.000 0.925 236 L HN 0.386 nan 8.230 nan 0.000 0.446 237 E N 0.817 120.776 120.200 -0.401 0.000 2.007 237 E HA -0.167 4.134 4.350 -0.081 0.000 0.194 237 E C -0.421 176.166 176.600 -0.020 0.000 0.999 237 E CA 1.427 57.807 56.400 -0.034 0.000 0.811 237 E CB -1.471 28.321 29.700 0.154 0.000 0.762 237 E HN 0.425 nan 8.360 nan 0.000 0.450 238 P HA -0.101 nan 4.420 nan 0.000 0.217 238 P C 1.704 178.228 177.300 -1.295 0.000 1.151 238 P CA 0.911 63.597 63.100 -0.690 0.000 0.828 238 P CB 0.013 31.407 31.700 -0.510 0.000 0.788 239 L N 1.046 121.685 121.223 -0.974 0.000 2.079 239 L HA -0.157 4.134 4.340 -0.081 0.000 0.210 239 L C 2.881 179.310 176.870 -0.735 0.000 1.081 239 L CA 2.353 56.652 54.840 -0.901 0.000 0.752 239 L CB -1.805 39.995 42.059 -0.431 0.000 0.896 239 L HN 0.098 nan 8.230 nan 0.000 0.433 240 S N -1.265 114.168 115.700 -0.446 0.000 2.382 240 S HA -0.116 4.306 4.470 -0.081 0.000 0.228 240 S C 2.158 176.602 174.600 -0.261 0.000 1.027 240 S CA 0.947 58.984 58.200 -0.270 0.000 0.991 240 S CB -1.211 62.151 63.200 0.269 0.000 0.823 240 S HN 0.395 nan 8.310 nan 0.000 0.469 241 G N 0.201 108.671 108.800 -0.550 0.000 2.402 241 G HA2 -0.064 3.847 3.960 -0.081 0.000 0.216 241 G HA3 -0.064 3.847 3.960 -0.081 0.000 0.216 241 G C 1.284 175.726 174.900 -0.763 0.000 1.162 241 G CA 0.654 45.086 45.100 -1.115 0.000 0.777 241 G HN 0.661 nan 8.290 nan 0.000 0.539 242 Y N 0.342 120.170 120.300 -0.787 0.000 2.181 242 Y HA -0.076 4.425 4.550 -0.082 0.000 0.288 242 Y C 2.815 178.675 175.900 -0.066 0.000 1.146 242 Y CA 0.225 58.130 58.100 -0.325 0.000 1.164 242 Y CB -0.219 38.117 38.460 -0.207 0.000 0.982 242 Y HN 0.084 nan 8.280 nan 0.000 0.515 243 L N -0.703 120.465 121.223 -0.091 0.000 2.056 243 L HA -0.242 4.049 4.340 -0.081 0.000 0.207 243 L C 2.465 179.420 176.870 0.141 0.000 1.078 243 L CA 0.665 55.491 54.840 -0.023 0.000 0.749 243 L CB -0.555 41.166 42.059 -0.563 0.000 0.901 243 L HN 0.241 nan 8.230 nan 0.000 0.433 244 L N -0.152 121.059 121.223 -0.020 0.000 2.042 244 L HA -0.218 4.074 4.340 -0.081 0.000 0.210 244 L C 2.325 179.121 176.870 -0.123 0.000 1.076 244 L CA 1.642 56.465 54.840 -0.029 0.000 0.749 244 L CB -0.522 41.559 42.059 0.035 0.000 0.893 244 L HN 0.138 nan 8.230 nan 0.000 0.432 245 L N -0.129 121.013 121.223 -0.135 0.000 2.046 245 L HA -0.067 4.224 4.340 -0.081 0.000 0.208 245 L C 2.510 179.281 176.870 -0.166 0.000 1.077 245 L CA 2.072 56.759 54.840 -0.255 0.000 0.747 245 L CB -1.161 40.751 42.059 -0.247 0.000 0.896 245 L HN 0.281 nan 8.230 nan 0.000 0.432 246 A N -1.045 121.785 122.820 0.017 0.000 1.908 246 A HA -0.309 3.962 4.320 -0.081 0.000 0.218 246 A C 2.342 179.906 177.584 -0.033 0.000 1.181 246 A CA 1.993 54.077 52.037 0.078 0.000 0.627 246 A CB -0.772 18.477 19.000 0.416 0.000 0.818 246 A HN 0.666 nan 8.150 nan 0.000 0.445 247 Q N -0.434 119.247 119.800 -0.198 0.000 2.084 247 Q HA -0.202 4.089 4.340 -0.081 0.000 0.202 247 Q C 2.050 177.751 176.000 -0.498 0.000 0.978 247 Q CA 1.860 57.205 55.803 -0.763 0.000 0.844 247 Q CB -0.113 28.079 28.738 -0.910 0.000 0.898 247 Q HN 0.686 nan 8.270 nan 0.000 0.426 248 K N 0.027 120.173 120.400 -0.424 0.000 2.057 248 K HA -0.108 4.164 4.320 -0.081 0.000 0.206 248 K C 2.161 178.592 176.600 -0.281 0.000 1.050 248 K CA 0.954 56.937 56.287 -0.506 0.000 0.935 248 K CB -0.070 31.814 32.500 -1.026 0.000 0.715 248 K HN 0.239 nan 8.250 nan 0.000 0.439 249 L N -0.224 120.903 121.223 -0.159 0.000 2.083 249 L HA -0.221 4.070 4.340 -0.081 0.000 0.209 249 L C 2.433 179.346 176.870 0.072 0.000 1.083 249 L CA 1.318 56.167 54.840 0.016 0.000 0.752 249 L CB -0.445 41.631 42.059 0.028 0.000 0.899 249 L HN 0.196 nan 8.230 nan 0.000 0.433 250 Y N 0.800 121.075 120.300 -0.041 0.000 2.109 250 Y HA -0.303 4.198 4.550 -0.081 0.000 0.285 250 Y C 3.002 178.936 175.900 0.057 0.000 1.131 250 Y CA 2.319 60.448 58.100 0.048 0.000 1.121 250 Y CB -0.177 38.371 38.460 0.147 0.000 0.987 250 Y HN 0.273 nan 8.280 nan 0.000 0.495 251 T N -2.925 111.779 114.554 0.250 0.000 2.851 251 T HA -0.091 4.210 4.350 -0.081 0.000 0.262 251 T C 1.378 176.123 174.700 0.074 0.000 1.043 251 T CA 1.474 63.674 62.100 0.167 0.000 1.140 251 T CB -0.338 68.567 68.868 0.062 0.000 0.872 251 T HN 0.249 nan 8.240 nan 0.000 0.446 252 D N 1.086 121.511 120.400 0.041 0.000 2.262 252 D HA 0.364 4.956 4.640 -0.081 0.000 0.212 252 D C 1.518 177.821 176.300 0.004 0.000 0.964 252 D CA 1.272 55.321 54.000 0.081 0.000 0.875 252 D CB 0.166 41.108 40.800 0.236 0.000 0.996 252 D HN 0.701 nan 8.370 nan 0.000 0.497 253 G N 0.604 109.388 108.800 -0.027 0.000 2.445 253 G HA2 -0.120 3.791 3.960 -0.081 0.000 0.212 253 G HA3 -0.120 3.791 3.960 -0.081 0.000 0.212 253 G C 0.935 175.702 174.900 -0.222 0.000 1.217 253 G CA 0.482 45.382 45.100 -0.332 0.000 1.002 253 G HN 0.337 nan 8.290 nan 0.000 0.574 254 A N -0.118 122.410 122.820 -0.487 0.000 2.084 254 A HA 0.023 4.295 4.320 -0.081 0.000 0.221 254 A C 2.041 179.586 177.584 -0.065 0.000 1.161 254 A CA 2.630 54.566 52.037 -0.170 0.000 0.653 254 A CB -0.621 18.286 19.000 -0.154 0.000 0.802 254 A HN 1.193 nan 8.150 nan 0.000 0.457 255 E N -1.361 118.767 120.200 -0.119 0.000 2.219 255 E HA -0.229 4.073 4.350 -0.081 0.000 0.198 255 E C 0.790 177.218 176.600 -0.286 0.000 0.998 255 E CA 1.442 57.705 56.400 -0.229 0.000 0.818 255 E CB -0.206 29.289 29.700 -0.341 0.000 0.741 255 E HN 0.806 nan 8.360 nan 0.000 0.477 256 Y N -0.912 119.469 120.300 0.135 0.000 2.507 256 Y HA 0.394 4.896 4.550 -0.081 0.000 0.254 256 Y C 0.631 176.758 175.900 0.377 0.000 1.171 256 Y CA 0.036 58.334 58.100 0.331 0.000 1.238 256 Y CB 0.775 39.328 38.460 0.155 0.000 1.148 256 Y HN 0.024 nan 8.280 nan 0.000 0.525 257 A N 1.407 124.404 122.820 0.296 0.000 3.026 257 A HA 0.350 4.622 4.320 -0.081 0.000 0.272 257 A C 0.069 177.771 177.584 0.198 0.000 1.782 257 A CA 0.080 52.260 52.037 0.240 0.000 1.451 257 A CB -0.817 18.279 19.000 0.160 0.000 1.081 257 A HN 0.506 nan 8.150 nan 0.000 0.611 258 E N 0.051 120.416 120.200 0.276 0.000 2.350 258 E HA 0.594 4.895 4.350 -0.081 0.000 0.243 258 E C 0.112 176.730 176.600 0.030 0.000 0.959 258 E CA -1.098 55.327 56.400 0.042 0.000 0.883 258 E CB 0.652 30.239 29.700 -0.189 0.000 1.820 258 E HN 0.405 nan 8.360 nan 0.000 0.441 259 G N 0.026 108.708 108.800 -0.197 0.000 2.389 259 G HA2 0.503 4.415 3.960 -0.081 0.000 0.317 259 G HA3 0.503 4.415 3.960 -0.081 0.000 0.317 259 G C -1.659 173.016 174.900 -0.376 0.000 1.137 259 G CA -0.386 44.645 45.100 -0.115 0.000 0.870 259 G HN 0.271 nan 8.290 nan 0.000 0.496 260 W N 0.013 121.308 121.300 -0.008 0.000 2.957 260 W HA 0.369 4.982 4.660 -0.078 0.000 0.336 260 W C -0.156 176.224 176.519 -0.230 0.000 1.087 260 W CA -0.814 56.448 57.345 -0.139 0.000 1.235 260 W CB 1.536 30.898 29.460 -0.164 0.000 1.399 260 W HN 0.457 nan 8.180 nan 0.000 0.480 261 N N 1.993 120.624 118.700 -0.115 0.000 2.479 261 N HA 0.626 5.318 4.740 -0.081 0.000 0.285 261 N C -1.480 173.747 175.510 -0.471 0.000 1.075 261 N CA -0.432 52.563 53.050 -0.091 0.000 0.967 261 N CB 1.088 39.600 38.487 0.040 0.000 1.137 261 N HN 0.157 nan 8.380 nan 0.000 0.472 262 F N 0.625 120.597 119.950 0.037 0.000 2.557 262 F HA 0.625 5.105 4.527 -0.077 0.000 0.316 262 F C 0.660 176.473 175.800 0.022 0.000 1.141 262 F CA -0.562 57.315 58.000 -0.205 0.000 0.922 262 F CB 2.264 41.006 39.000 -0.429 0.000 1.194 262 F HN 0.464 nan 8.300 nan 0.000 0.443 263 G N 2.619 111.623 108.800 0.341 0.000 2.559 263 G HA2 0.654 4.565 3.960 -0.081 0.000 0.291 263 G HA3 0.654 4.565 3.960 -0.081 0.000 0.291 263 G C -3.385 171.784 174.900 0.450 0.000 1.424 263 G CA -1.208 44.104 45.100 0.353 0.000 0.786 263 G HN 0.264 nan 8.290 nan 0.000 0.485 264 P HA 0.287 nan 4.420 nan 0.000 0.279 264 P C -0.810 176.625 177.300 0.225 0.000 1.276 264 P CA -0.700 62.563 63.100 0.271 0.000 0.801 264 P CB 1.075 32.911 31.700 0.227 0.000 1.127 265 N N 1.099 119.906 118.700 0.178 0.000 2.497 265 N HA -0.014 4.678 4.740 -0.081 0.000 0.271 265 N C 0.894 176.490 175.510 0.144 0.000 1.142 265 N CA 0.029 53.168 53.050 0.149 0.000 0.965 265 N CB 0.131 38.687 38.487 0.115 0.000 1.077 265 N HN 0.485 nan 8.380 nan 0.000 0.462 266 D N 2.379 122.864 120.400 0.141 0.000 2.265 266 D HA -0.099 4.493 4.640 -0.081 0.000 0.208 266 D C 1.432 177.808 176.300 0.127 0.000 0.977 266 D CA 0.874 54.964 54.000 0.150 0.000 0.871 266 D CB 0.168 41.054 40.800 0.143 0.000 0.925 266 D HN 0.642 nan 8.370 nan 0.000 0.485 267 A N -0.064 122.819 122.820 0.105 0.000 2.121 267 A HA -0.141 4.130 4.320 -0.081 0.000 0.218 267 A C 1.883 179.521 177.584 0.090 0.000 1.154 267 A CA 1.564 53.654 52.037 0.088 0.000 0.679 267 A CB -0.380 18.665 19.000 0.075 0.000 0.795 267 A HN 0.228 nan 8.150 nan 0.000 0.458 268 D N -0.386 120.077 120.400 0.105 0.000 2.348 268 D HA 0.245 4.837 4.640 -0.081 0.000 0.211 268 D C 0.900 177.262 176.300 0.104 0.000 0.998 268 D CA 0.613 54.680 54.000 0.111 0.000 0.873 268 D CB -0.203 40.678 40.800 0.135 0.000 0.925 268 D HN 0.370 nan 8.370 nan 0.000 0.524 269 A N 0.237 123.111 122.820 0.091 0.000 2.563 269 A HA 0.292 4.564 4.320 -0.081 0.000 0.256 269 A C 0.079 177.681 177.584 0.030 0.000 1.056 269 A CA 0.535 52.596 52.037 0.040 0.000 0.775 269 A CB -0.142 18.889 19.000 0.052 0.000 0.973 269 A HN 0.208 nan 8.150 nan 0.000 0.516 270 T N 6.101 120.678 114.554 0.038 0.000 2.881 270 T HA 0.605 4.906 4.350 -0.081 0.000 0.290 270 T C -2.598 172.123 174.700 0.034 0.000 1.000 270 T CA -0.811 61.314 62.100 0.042 0.000 0.978 270 T CB 1.894 70.801 68.868 0.065 0.000 0.997 270 T HN 0.607 nan 8.240 nan 0.000 0.443 271 P HA 0.101 nan 4.420 nan 0.000 0.274 271 P C 1.356 178.639 177.300 -0.028 0.000 1.260 271 P CA -0.461 62.630 63.100 -0.014 0.000 0.793 271 P CB 0.648 32.341 31.700 -0.011 0.000 1.048 272 V N -1.008 118.876 119.914 -0.050 0.000 2.453 272 V HA -0.181 3.890 4.120 -0.081 0.000 0.247 272 V C 2.507 178.445 176.094 -0.260 0.000 1.048 272 V CA 1.889 64.116 62.300 -0.120 0.000 1.049 272 V CB -1.537 30.228 31.823 -0.096 0.000 0.672 272 V HN 0.506 nan 8.190 nan 0.000 0.457 273 K N 1.136 121.360 120.400 -0.294 0.000 2.044 273 K HA -0.312 3.959 4.320 -0.081 0.000 0.210 273 K C 2.263 178.586 176.600 -0.462 0.000 1.049 273 K CA 2.329 58.328 56.287 -0.480 0.000 0.927 273 K CB -0.499 31.785 32.500 -0.360 0.000 0.713 273 K HN 0.733 nan 8.250 nan 0.000 0.443 274 N N 0.156 118.700 118.700 -0.261 0.000 2.120 274 N HA -0.159 4.532 4.740 -0.081 0.000 0.188 274 N C 1.953 177.325 175.510 -0.229 0.000 1.024 274 N CA 1.115 54.047 53.050 -0.196 0.000 0.852 274 N CB -0.036 38.391 38.487 -0.100 0.000 1.003 274 N HN 0.167 nan 8.380 nan 0.000 0.424 275 I N 0.599 121.033 120.570 -0.226 0.000 2.127 275 I HA -0.284 3.837 4.170 -0.081 0.000 0.241 275 I C 2.202 178.143 176.117 -0.294 0.000 1.075 275 I CA 0.994 62.149 61.300 -0.241 0.000 1.334 275 I CB -0.322 37.512 38.000 -0.277 0.000 1.040 275 I HN 0.055 nan 8.210 nan 0.000 0.405 276 V N 0.720 120.402 119.914 -0.387 0.000 2.332 276 V HA -0.301 3.770 4.120 -0.081 0.000 0.248 276 V C 2.352 178.230 176.094 -0.360 0.000 1.055 276 V CA 2.031 64.079 62.300 -0.420 0.000 1.038 276 V CB -0.755 30.673 31.823 -0.657 0.000 0.651 276 V HN 0.455 nan 8.190 nan 0.000 0.450 277 E N -0.236 119.689 120.200 -0.457 0.000 2.085 277 E HA -0.279 4.023 4.350 -0.081 0.000 0.194 277 E C 2.347 178.836 176.600 -0.184 0.000 0.994 277 E CA 1.509 57.758 56.400 -0.250 0.000 0.801 277 E CB -0.199 29.389 29.700 -0.186 0.000 0.743 277 E HN 0.693 nan 8.360 nan 0.000 0.453 278 Q N 0.016 119.658 119.800 -0.264 0.000 2.079 278 Q HA -0.109 4.183 4.340 -0.081 0.000 0.200 278 Q C 2.189 177.858 176.000 -0.551 0.000 0.974 278 Q CA 1.210 56.742 55.803 -0.450 0.000 0.840 278 Q CB -0.096 28.389 28.738 -0.423 0.000 0.898 278 Q HN 0.347 nan 8.270 nan 0.000 0.430 279 M N -0.135 119.338 119.600 -0.212 0.000 2.229 279 M HA -0.127 4.305 4.480 -0.081 0.000 0.264 279 M C 2.177 178.647 176.300 0.284 0.000 1.063 279 M CA 0.872 56.231 55.300 0.099 0.000 1.114 279 M CB -0.019 32.676 32.600 0.158 0.000 1.387 279 M HN 0.050 nan 8.290 nan 0.000 0.420 280 V N 0.822 120.838 119.914 0.170 0.000 2.407 280 V HA -0.267 3.805 4.120 -0.081 0.000 0.248 280 V C 2.144 178.256 176.094 0.030 0.000 1.055 280 V CA 1.769 64.097 62.300 0.047 0.000 1.049 280 V CB -0.595 31.302 31.823 0.123 0.000 0.662 280 V HN 0.463 nan 8.190 nan 0.000 0.455 281 K N -1.034 119.360 120.400 -0.009 0.000 2.097 281 K HA -0.109 4.163 4.320 -0.081 0.000 0.205 281 K C 2.108 178.808 176.600 0.166 0.000 1.050 281 K CA 1.576 57.874 56.287 0.017 0.000 0.938 281 K CB -0.276 32.179 32.500 -0.075 0.000 0.718 281 K HN 0.540 nan 8.250 nan 0.000 0.442 282 Y N -0.866 119.492 120.300 0.097 0.000 2.314 282 Y HA -0.197 4.305 4.550 -0.081 0.000 0.293 282 Y C 2.304 178.266 175.900 0.103 0.000 1.129 282 Y CA -0.138 58.014 58.100 0.088 0.000 1.201 282 Y CB 0.045 38.574 38.460 0.115 0.000 0.999 282 Y HN 0.316 nan 8.280 nan 0.000 0.541 283 W N 1.224 122.591 121.300 0.111 0.000 2.444 283 W HA 0.206 4.817 4.660 -0.081 0.000 0.308 283 W C 1.036 177.510 176.519 -0.075 0.000 1.183 283 W CA 2.358 59.692 57.345 -0.018 0.000 1.340 283 W CB -0.135 29.144 29.460 -0.301 0.000 1.138 283 W HN 0.196 nan 8.180 nan 0.000 0.510 284 G N 0.758 109.634 108.800 0.127 0.000 2.587 284 G HA2 -0.273 3.639 3.960 -0.081 0.000 0.212 284 G HA3 -0.273 3.639 3.960 -0.081 0.000 0.212 284 G C -0.536 174.423 174.900 0.097 0.000 1.327 284 G CA -0.376 44.753 45.100 0.048 0.000 0.898 284 G HN 0.252 nan 8.290 nan 0.000 0.551 285 E N 0.692 120.919 120.200 0.044 0.000 3.056 285 E HA 0.252 4.553 4.350 -0.081 0.000 0.264 285 E C 1.310 177.992 176.600 0.136 0.000 0.899 285 E CA 1.821 58.255 56.400 0.057 0.000 0.966 285 E CB -0.204 29.512 29.700 0.026 0.000 0.913 285 E HN 2.330 nan 8.360 nan 0.000 0.522 286 G N 1.494 110.353 108.800 0.098 0.000 2.163 286 G HA2 -0.137 3.775 3.960 -0.081 0.000 0.213 286 G HA3 -0.137 3.775 3.960 -0.081 0.000 0.213 286 G C -0.053 174.823 174.900 -0.040 0.000 0.991 286 G CA -0.205 44.965 45.100 0.116 0.000 0.653 286 G HN 0.820 nan 8.290 nan 0.000 0.518 287 A N -0.228 122.503 122.820 -0.148 0.000 2.371 287 A HA 1.044 5.316 4.320 -0.081 0.000 0.311 287 A C 0.081 177.598 177.584 -0.112 0.000 1.068 287 A CA 0.593 52.352 52.037 -0.464 0.000 0.744 287 A CB 1.793 20.093 19.000 -1.167 0.000 1.239 287 A HN 2.058 nan 8.150 nan 0.000 0.435 288 S N 1.286 117.031 115.700 0.075 0.000 2.636 288 S HA 0.868 5.289 4.470 -0.081 0.000 0.268 288 S C -1.329 173.475 174.600 0.341 0.000 1.159 288 S CA -0.619 57.683 58.200 0.170 0.000 0.815 288 S CB 1.213 64.432 63.200 0.032 0.000 1.130 288 S HN 1.974 nan 8.310 nan 0.000 0.471 289 W N -0.174 121.147 121.300 0.035 0.000 3.137 289 W HA 0.758 5.370 4.660 -0.080 0.000 0.324 289 W C -1.953 174.565 176.519 -0.001 0.000 1.253 289 W CA -0.786 56.572 57.345 0.021 0.000 1.183 289 W CB 0.718 30.187 29.460 0.016 0.000 1.424 289 W HN 0.760 nan 8.180 nan 0.000 0.566 290 Q N 1.793 121.671 119.800 0.130 0.000 2.416 290 Q HA 0.520 4.811 4.340 -0.081 0.000 0.281 290 Q C 0.005 176.081 176.000 0.127 0.000 1.067 290 Q CA -1.047 54.733 55.803 -0.039 0.000 0.809 290 Q CB 3.310 32.018 28.738 -0.050 0.000 1.418 290 Q HN 0.564 nan 8.270 nan 0.000 0.411 298 H N 0.463 119.553 119.070 0.032 0.000 2.511 298 H HA 0.350 4.857 4.556 -0.081 0.000 0.346 298 H C 0.006 175.334 175.328 -0.000 0.000 1.128 298 H CA -0.531 55.535 56.048 0.030 0.000 1.342 298 H CB 1.758 31.523 29.762 0.004 0.000 1.470 298 H HN 0.296 nan 8.280 nan 0.000 0.546 299 E N 0.841 121.104 120.200 0.105 0.000 2.166 299 E HA 0.265 4.566 4.350 -0.081 0.000 0.275 299 E C -0.013 176.587 176.600 0.001 0.000 0.941 299 E CA -0.604 55.796 56.400 -0.001 0.000 0.784 299 E CB 1.913 31.585 29.700 -0.046 0.000 1.115 299 E HN 0.718 nan 8.360 nan 0.000 0.399 300 A N 3.715 126.521 122.820 -0.024 0.000 2.014 300 A HA -0.068 4.204 4.320 -0.081 0.000 0.218 300 A C 0.662 178.305 177.584 0.098 0.000 1.163 300 A CA 1.102 53.178 52.037 0.065 0.000 0.652 300 A CB -0.363 18.727 19.000 0.149 0.000 0.808 300 A HN 0.754 nan 8.150 nan 0.000 0.449 301 H N -3.604 115.471 119.070 0.008 0.000 2.990 301 H HA 0.564 5.074 4.556 -0.077 0.000 0.336 301 H C -1.498 173.859 175.328 0.049 0.000 1.306 301 H CA -0.882 55.127 56.048 -0.065 0.000 1.118 301 H CB 0.355 30.040 29.762 -0.128 0.000 1.856 301 H HN 0.282 nan 8.280 nan 0.000 0.538 302 Y N -0.179 120.174 120.300 0.087 0.000 2.524 302 Y HA 0.454 4.958 4.550 -0.076 0.000 0.347 302 Y C -0.779 175.208 175.900 0.145 0.000 1.005 302 Y CA -1.615 56.510 58.100 0.041 0.000 1.025 302 Y CB 1.288 39.734 38.460 -0.023 0.000 1.275 302 Y HN 0.515 nan 8.280 nan 0.000 0.460 303 L N 5.123 126.514 121.223 0.281 0.000 2.513 303 L HA 0.283 4.575 4.340 -0.081 0.000 0.272 303 L C -0.456 176.589 176.870 0.292 0.000 1.187 303 L CA 0.623 55.638 54.840 0.291 0.000 0.895 303 L CB -0.215 41.983 42.059 0.231 0.000 1.147 303 L HN 1.076 nan 8.230 nan 0.000 0.483 304 K N 4.863 125.432 120.400 0.282 0.000 2.522 304 K HA 0.724 4.996 4.320 -0.081 0.000 0.275 304 K C -1.782 174.963 176.600 0.242 0.000 1.006 304 K CA -1.078 55.354 56.287 0.241 0.000 0.890 304 K CB 1.627 34.246 32.500 0.198 0.000 1.475 304 K HN 0.472 nan 8.250 nan 0.000 0.441 305 L N 0.668 122.009 121.223 0.198 0.000 2.354 305 L HA 0.401 4.692 4.340 -0.081 0.000 0.269 305 L C -0.870 176.070 176.870 0.117 0.000 1.005 305 L CA -1.123 53.815 54.840 0.163 0.000 0.819 305 L CB 1.893 44.068 42.059 0.193 0.000 1.311 305 L HN 0.755 nan 8.230 nan 0.000 0.423 306 D N 1.031 121.472 120.400 0.067 0.000 2.313 306 D HA 0.178 4.770 4.640 -0.081 0.000 0.239 306 D C -0.420 175.924 176.300 0.072 0.000 1.142 306 D CA -0.335 53.696 54.000 0.053 0.000 0.847 306 D CB 1.542 42.338 40.800 -0.005 0.000 1.082 306 D HN 0.525 nan 8.370 nan 0.000 0.480 307 C N 3.235 122.606 119.300 0.118 0.000 2.470 307 C HA 0.173 4.584 4.460 -0.081 0.000 0.311 307 C C 2.093 177.182 174.990 0.165 0.000 1.387 307 C CA -0.452 58.648 59.018 0.137 0.000 1.783 307 C CB -1.472 26.419 27.740 0.251 0.000 2.416 307 C HN 0.565 nan 8.230 nan 0.000 0.558 308 S N 1.229 116.994 115.700 0.108 0.000 2.402 308 S HA -0.180 4.242 4.470 -0.081 0.000 0.229 308 S C 2.100 176.774 174.600 0.124 0.000 1.021 308 S CA 1.174 59.437 58.200 0.105 0.000 0.974 308 S CB -0.062 63.168 63.200 0.051 0.000 0.800 308 S HN 0.782 nan 8.310 nan 0.000 0.484 309 K N 1.506 121.959 120.400 0.090 0.000 2.002 309 K HA -0.065 4.207 4.320 -0.081 0.000 0.209 309 K C 2.299 179.101 176.600 0.337 0.000 1.048 309 K CA 1.216 57.566 56.287 0.104 0.000 0.930 309 K CB -0.379 32.068 32.500 -0.087 0.000 0.714 309 K HN 0.289 nan 8.250 nan 0.000 0.438 310 A N 1.723 124.744 122.820 0.336 0.000 1.908 310 A HA -0.229 4.042 4.320 -0.081 0.000 0.218 310 A C 2.067 179.929 177.584 0.464 0.000 1.181 310 A CA 1.952 54.225 52.037 0.393 0.000 0.627 310 A CB -0.537 18.446 19.000 -0.028 0.000 0.818 310 A HN 0.428 nan 8.150 nan 0.000 0.445 311 K N -1.160 119.490 120.400 0.417 0.000 2.002 311 K HA -0.142 4.130 4.320 -0.081 0.000 0.209 311 K C 2.062 178.816 176.600 0.257 0.000 1.048 311 K CA 1.762 58.259 56.287 0.351 0.000 0.930 311 K CB -0.242 32.415 32.500 0.262 0.000 0.714 311 K HN 0.359 nan 8.250 nan 0.000 0.438 312 M N 0.622 120.355 119.600 0.223 0.000 2.123 312 M HA -0.114 4.318 4.480 -0.081 0.000 0.263 312 M C 2.056 178.485 176.300 0.215 0.000 1.069 312 M CA 1.685 57.091 55.300 0.176 0.000 1.133 312 M CB -0.792 31.886 32.600 0.129 0.000 1.356 312 M HN 0.259 nan 8.290 nan 0.000 0.415 313 Q N -0.510 119.477 119.800 0.312 0.000 2.354 313 Q HA 0.133 4.424 4.340 -0.081 0.000 0.203 313 Q C 1.868 178.119 176.000 0.418 0.000 0.933 313 Q CA 0.593 56.632 55.803 0.394 0.000 0.901 313 Q CB 0.456 29.521 28.738 0.544 0.000 1.007 313 Q HN 0.458 nan 8.270 nan 0.000 0.495 314 L N -1.680 119.749 121.223 0.342 0.000 2.609 314 L HA 0.288 4.579 4.340 -0.081 0.000 0.230 314 L C 0.996 177.997 176.870 0.219 0.000 1.087 314 L CA 0.317 55.275 54.840 0.196 0.000 0.874 314 L CB 0.560 42.682 42.059 0.105 0.000 1.114 314 L HN 0.320 nan 8.230 nan 0.000 0.488 315 G N 0.124 109.077 108.800 0.254 0.000 2.160 315 G HA2 -0.317 3.595 3.960 -0.081 0.000 0.251 315 G HA3 -0.317 3.595 3.960 -0.081 0.000 0.251 315 G C -0.155 174.930 174.900 0.308 0.000 1.008 315 G CA 0.132 45.355 45.100 0.204 0.000 0.724 315 G HN 0.353 nan 8.290 nan 0.000 0.514 316 W N 2.568 124.007 121.300 0.232 0.000 2.184 316 W HA 0.653 5.263 4.660 -0.084 0.000 0.338 316 W C 0.503 177.250 176.519 0.380 0.000 1.257 316 W CA 0.628 58.157 57.345 0.306 0.000 1.243 316 W CB 0.555 30.222 29.460 0.344 0.000 1.122 316 W HN 0.569 nan 8.180 nan 0.000 0.585 317 H N 3.520 121.907 119.070 -1.139 0.000 3.140 317 H HA 0.312 4.819 4.556 -0.081 0.000 0.336 317 H C -2.946 171.601 175.328 -1.303 0.000 1.142 317 H CA -2.121 53.291 56.048 -1.060 0.000 1.308 317 H CB 0.616 30.125 29.762 -0.422 0.000 1.970 317 H HN 0.221 nan 8.280 nan 0.000 0.521 318 P HA 0.235 nan 4.420 nan 0.000 0.270 318 P C 0.067 177.109 177.300 -0.430 0.000 1.223 318 P CA -0.313 62.427 63.100 -0.600 0.000 0.785 318 P CB 1.817 33.404 31.700 -0.188 0.000 0.923 319 R N -0.413 119.878 120.500 -0.349 0.000 2.342 319 R HA 0.175 4.466 4.340 -0.081 0.000 0.204 319 R C -0.071 176.253 176.300 0.039 0.000 0.882 319 R CA 0.263 56.161 56.100 -0.336 0.000 1.041 319 R CB 0.319 30.129 30.300 -0.817 0.000 1.188 319 R HN 0.478 nan 8.270 nan 0.000 0.598 320 W N 2.969 124.239 121.300 -0.051 0.000 2.587 320 W HA 0.275 4.886 4.660 -0.081 0.000 0.324 320 W C -0.150 176.405 176.519 0.060 0.000 1.040 320 W CA -2.174 55.175 57.345 0.006 0.000 1.222 320 W CB 0.443 29.910 29.460 0.012 0.000 1.381 320 W HN 0.026 nan 8.180 nan 0.000 0.483 321 N N 0.718 119.584 118.700 0.277 0.000 2.317 321 N HA 0.147 4.839 4.740 -0.081 0.000 0.245 321 N C 0.744 176.390 175.510 0.227 0.000 1.294 321 N CA -0.492 52.680 53.050 0.203 0.000 0.924 321 N CB 0.435 39.008 38.487 0.142 0.000 1.186 321 N HN 0.242 nan 8.380 nan 0.000 0.495 322 L N 0.305 121.646 121.223 0.195 0.000 2.017 322 L HA -0.086 4.206 4.340 -0.081 0.000 0.208 322 L C 1.468 178.450 176.870 0.187 0.000 1.073 322 L CA 1.744 56.703 54.840 0.198 0.000 0.745 322 L CB -1.292 40.868 42.059 0.168 0.000 0.894 322 L HN 0.669 nan 8.230 nan 0.000 0.432 323 N N -1.590 117.210 118.700 0.167 0.000 2.061 323 N HA -0.229 4.463 4.740 -0.081 0.000 0.193 323 N C 1.532 177.171 175.510 0.215 0.000 1.030 323 N CA 1.903 55.085 53.050 0.220 0.000 0.856 323 N CB -0.317 38.283 38.487 0.188 0.000 1.023 323 N HN 0.404 nan 8.380 nan 0.000 0.424 324 T N 0.437 115.052 114.554 0.102 0.000 2.684 324 T HA -0.132 4.169 4.350 -0.081 0.000 0.267 324 T C 2.049 176.776 174.700 0.045 0.000 1.036 324 T CA 1.544 63.620 62.100 -0.041 0.000 1.148 324 T CB -0.554 68.238 68.868 -0.127 0.000 0.863 324 T HN 0.302 nan 8.240 nan 0.000 0.436 325 T N 2.343 117.016 114.554 0.198 0.000 2.684 325 T HA 0.011 4.312 4.350 -0.081 0.000 0.267 325 T C 1.976 176.864 174.700 0.313 0.000 1.036 325 T CA 0.942 63.250 62.100 0.347 0.000 1.148 325 T CB -0.484 68.636 68.868 0.421 0.000 0.863 325 T HN 0.253 nan 8.240 nan 0.000 0.436 326 L N 0.632 122.011 121.223 0.260 0.000 2.131 326 L HA -0.103 4.189 4.340 -0.081 0.000 0.210 326 L C 2.740 179.817 176.870 0.344 0.000 1.092 326 L CA 1.404 56.409 54.840 0.276 0.000 0.759 326 L CB -0.497 41.718 42.059 0.261 0.000 0.903 326 L HN 0.387 nan 8.230 nan 0.000 0.435 327 E N -0.166 120.130 120.200 0.161 0.000 2.077 327 E HA -0.250 4.052 4.350 -0.081 0.000 0.193 327 E C 2.182 178.714 176.600 -0.112 0.000 0.989 327 E CA 1.420 57.633 56.400 -0.313 0.000 0.800 327 E CB -0.180 29.064 29.700 -0.759 0.000 0.746 327 E HN 0.440 nan 8.360 nan 0.000 0.452 328 Y N 0.330 120.594 120.300 -0.059 0.000 2.224 328 Y HA -0.204 4.297 4.550 -0.081 0.000 0.289 328 Y C 2.204 178.266 175.900 0.271 0.000 1.146 328 Y CA 0.726 58.862 58.100 0.060 0.000 1.182 328 Y CB 0.019 38.453 38.460 -0.043 0.000 0.983 328 Y HN 0.185 nan 8.280 nan 0.000 0.524 329 I N -0.955 119.851 120.570 0.393 0.000 2.142 329 I HA -0.253 3.869 4.170 -0.081 0.000 0.240 329 I C 2.312 178.664 176.117 0.391 0.000 1.078 329 I CA 1.224 62.715 61.300 0.318 0.000 1.343 329 I CB -1.550 36.539 38.000 0.149 0.000 1.046 329 I HN 0.049 nan 8.210 nan 0.000 0.405 330 V N 1.435 121.576 119.914 0.379 0.000 2.343 330 V HA -0.198 3.874 4.120 -0.081 0.000 0.247 330 V C 2.711 179.039 176.094 0.389 0.000 1.051 330 V CA 2.025 64.615 62.300 0.483 0.000 1.036 330 V CB -1.506 30.623 31.823 0.509 0.000 0.654 330 V HN 0.533 nan 8.190 nan 0.000 0.451 331 G N -1.580 107.390 108.800 0.284 0.000 2.421 331 G HA2 -0.329 3.583 3.960 -0.081 0.000 0.216 331 G HA3 -0.329 3.583 3.960 -0.081 0.000 0.216 331 G C 1.393 176.457 174.900 0.273 0.000 1.171 331 G CA 0.811 46.043 45.100 0.220 0.000 0.775 331 G HN 0.609 nan 8.290 nan 0.000 0.543 332 W N 0.580 122.052 121.300 0.288 0.000 2.335 332 W HA -0.135 4.477 4.660 -0.080 0.000 0.311 332 W C 2.504 179.126 176.519 0.173 0.000 1.213 332 W CA 1.792 59.267 57.345 0.217 0.000 1.274 332 W CB -0.238 29.489 29.460 0.444 0.000 1.148 332 W HN 0.387 nan 8.180 nan 0.000 0.498 333 H N 0.572 120.018 119.070 0.627 0.000 2.293 333 H HA -0.194 4.314 4.556 -0.080 0.000 0.300 333 H C 2.301 177.907 175.328 0.462 0.000 1.082 333 H CA 3.002 59.439 56.048 0.648 0.000 1.308 333 H CB -0.363 29.782 29.762 0.638 0.000 1.375 333 H HN 0.195 nan 8.280 nan 0.000 0.495 334 K N -0.486 120.090 120.400 0.293 0.000 2.209 334 K HA -0.122 4.150 4.320 -0.081 0.000 0.204 334 K C 1.861 178.385 176.600 -0.126 0.000 1.048 334 K CA 1.806 58.089 56.287 -0.007 0.000 0.940 334 K CB -0.129 32.197 32.500 -0.289 0.000 0.729 334 K HN 0.229 nan 8.250 nan 0.000 0.451 335 N N 0.329 118.897 118.700 -0.220 0.000 2.188 335 N HA -0.134 4.558 4.740 -0.081 0.000 0.184 335 N C 1.294 176.609 175.510 -0.326 0.000 1.018 335 N CA 1.310 54.133 53.050 -0.380 0.000 0.858 335 N CB -0.182 37.814 38.487 -0.818 0.000 0.989 335 N HN 0.407 nan 8.380 nan 0.000 0.426 336 W N 1.362 122.368 121.300 -0.491 0.000 2.355 336 W HA -0.020 4.592 4.660 -0.080 0.000 0.309 336 W C 1.367 177.767 176.519 -0.198 0.000 1.206 336 W CA 1.054 58.172 57.345 -0.378 0.000 1.284 336 W CB -0.517 28.764 29.460 -0.298 0.000 1.145 336 W HN -0.009 nan 8.180 nan 0.000 0.502 337 L N 1.099 122.091 121.223 -0.384 0.000 2.083 337 L HA -0.229 4.063 4.340 -0.081 0.000 0.209 337 L C 2.806 179.453 176.870 -0.372 0.000 1.083 337 L CA 1.821 56.350 54.840 -0.518 0.000 0.752 337 L CB -1.145 40.813 42.059 -0.167 0.000 0.899 337 L HN 0.168 nan 8.230 nan 0.000 0.433 338 S N -0.807 114.733 115.700 -0.268 0.000 2.489 338 S HA 0.055 4.477 4.470 -0.081 0.000 0.228 338 S C 1.537 176.010 174.600 -0.211 0.000 0.995 338 S CA 0.584 58.659 58.200 -0.207 0.000 0.934 338 S CB 0.274 63.371 63.200 -0.172 0.000 0.771 338 S HN 0.557 nan 8.310 nan 0.000 0.522 339 G N 0.240 108.882 108.800 -0.264 0.000 2.148 339 G HA2 -0.189 3.723 3.960 -0.081 0.000 0.203 339 G HA3 -0.189 3.723 3.960 -0.081 0.000 0.203 339 G C 0.103 174.910 174.900 -0.155 0.000 0.993 339 G CA -0.068 44.903 45.100 -0.215 0.000 0.661 339 G HN 0.589 nan 8.290 nan 0.000 0.518 340 T N 1.298 115.748 114.554 -0.174 0.000 2.937 340 T HA 0.303 4.605 4.350 -0.081 0.000 0.316 340 T C 0.346 174.990 174.700 -0.093 0.000 1.079 340 T CA 0.602 62.620 62.100 -0.136 0.000 1.131 340 T CB 1.050 69.793 68.868 -0.208 0.000 1.000 340 T HN 0.295 nan 8.240 nan 0.000 0.549 341 D N 2.848 123.231 120.400 -0.029 0.000 2.342 341 D HA -0.005 4.586 4.640 -0.081 0.000 0.260 341 D C 0.884 177.208 176.300 0.039 0.000 1.278 341 D CA -0.316 53.696 54.000 0.020 0.000 0.910 341 D CB 0.451 41.281 40.800 0.050 0.000 1.079 341 D HN 0.252 nan 8.370 nan 0.000 0.496 342 M N 2.614 122.225 119.600 0.019 0.000 2.562 342 M HA -0.098 4.334 4.480 -0.081 0.000 0.257 342 M C 1.665 178.033 176.300 0.113 0.000 1.099 342 M CA 0.558 55.852 55.300 -0.010 0.000 1.099 342 M CB -1.048 31.498 32.600 -0.090 0.000 1.427 342 M HN 0.576 nan 8.290 nan 0.000 0.489 343 H N 0.839 119.934 119.070 0.042 0.000 2.307 343 H HA -0.070 4.438 4.556 -0.080 0.000 0.303 343 H C 1.364 176.722 175.328 0.049 0.000 1.073 343 H CA 1.422 57.485 56.048 0.026 0.000 1.338 343 H CB 0.515 30.275 29.762 -0.004 0.000 1.389 343 H HN 0.190 nan 8.280 nan 0.000 0.503 344 E N 0.344 120.584 120.200 0.068 0.000 2.106 344 E HA -0.172 4.130 4.350 -0.081 0.000 0.192 344 E C 2.131 178.748 176.600 0.029 0.000 0.984 344 E CA 0.629 57.042 56.400 0.022 0.000 0.806 344 E CB -0.748 29.007 29.700 0.092 0.000 0.750 344 E HN 0.555 nan 8.360 nan 0.000 0.458 345 Y N 1.816 122.099 120.300 -0.028 0.000 2.181 345 Y HA -0.229 4.272 4.550 -0.081 0.000 0.288 345 Y C 2.495 178.459 175.900 0.108 0.000 1.146 345 Y CA 1.913 60.012 58.100 -0.001 0.000 1.164 345 Y CB -0.095 38.300 38.460 -0.110 0.000 0.982 345 Y HN -0.067 nan 8.280 nan 0.000 0.515 346 S N 0.108 115.969 115.700 0.267 0.000 2.383 346 S HA -0.140 4.281 4.470 -0.081 0.000 0.227 346 S C 1.864 176.540 174.600 0.126 0.000 1.026 346 S CA 1.243 59.632 58.200 0.315 0.000 0.981 346 S CB -0.289 62.903 63.200 -0.013 0.000 0.818 346 S HN 0.376 nan 8.310 nan 0.000 0.472 347 I N 1.927 122.458 120.570 -0.066 0.000 2.252 347 I HA -0.114 4.008 4.170 -0.081 0.000 0.245 347 I C 2.362 178.437 176.117 -0.070 0.000 1.102 347 I CA 1.420 62.656 61.300 -0.107 0.000 1.385 347 I CB -2.032 35.868 38.000 -0.167 0.000 1.064 347 I HN 0.250 nan 8.210 nan 0.000 0.414 348 T N 0.210 114.719 114.554 -0.075 0.000 2.788 348 T HA -0.203 4.099 4.350 -0.081 0.000 0.268 348 T C 1.835 176.495 174.700 -0.066 0.000 1.044 348 T CA 1.498 63.543 62.100 -0.091 0.000 1.139 348 T CB -0.122 68.654 68.868 -0.154 0.000 0.867 348 T HN 0.357 nan 8.240 nan 0.000 0.454 349 E N 0.676 120.862 120.200 -0.023 0.000 2.077 349 E HA -0.078 4.224 4.350 -0.081 0.000 0.193 349 E C 2.020 178.600 176.600 -0.033 0.000 0.989 349 E CA 0.967 57.410 56.400 0.072 0.000 0.800 349 E CB -0.279 29.609 29.700 0.313 0.000 0.746 349 E HN 0.487 nan 8.360 nan 0.000 0.452 350 I N 1.093 121.601 120.570 -0.103 0.000 2.226 350 I HA -0.282 3.840 4.170 -0.081 0.000 0.245 350 I C 2.025 177.947 176.117 -0.326 0.000 1.100 350 I CA 0.791 61.833 61.300 -0.429 0.000 1.374 350 I CB -0.340 37.331 38.000 -0.549 0.000 1.057 350 I HN 0.190 nan 8.210 nan 0.000 0.413 351 N N 1.048 119.654 118.700 -0.157 0.000 2.120 351 N HA -0.163 4.528 4.740 -0.081 0.000 0.188 351 N C 1.503 177.001 175.510 -0.021 0.000 1.024 351 N CA 1.434 54.439 53.050 -0.074 0.000 0.852 351 N CB -0.679 37.785 38.487 -0.038 0.000 1.003 351 N HN 0.491 nan 8.380 nan 0.000 0.424 352 N N -0.210 118.504 118.700 0.024 0.000 2.104 352 N HA -0.195 4.497 4.740 -0.081 0.000 0.190 352 N C 1.665 177.275 175.510 0.166 0.000 1.024 352 N CA 0.784 53.906 53.050 0.121 0.000 0.853 352 N CB -0.173 38.447 38.487 0.221 0.000 1.008 352 N HN 0.261 nan 8.380 nan 0.000 0.424 353 Y N 1.506 121.766 120.300 -0.066 0.000 2.133 353 Y HA -0.096 4.405 4.550 -0.081 0.000 0.287 353 Y C 2.336 178.086 175.900 -0.249 0.000 1.134 353 Y CA 1.485 59.387 58.100 -0.331 0.000 1.133 353 Y CB -0.120 37.829 38.460 -0.851 0.000 0.987 353 Y HN 0.000 nan 8.280 nan 0.000 0.502 354 M N 0.049 119.608 119.600 -0.068 0.000 2.213 354 M HA -0.245 4.187 4.480 -0.081 0.000 0.263 354 M C 1.237 177.510 176.300 -0.045 0.000 1.062 354 M CA 1.473 56.770 55.300 -0.006 0.000 1.105 354 M CB -0.410 32.250 32.600 0.099 0.000 1.385 354 M HN 0.345 nan 8.290 nan 0.000 0.417 355 N N -0.153 118.530 118.700 -0.029 0.000 2.463 355 N HA 0.000 4.692 4.740 -0.081 0.000 0.181 355 N C 0.027 175.528 175.510 -0.015 0.000 1.078 355 N CA 0.464 53.511 53.050 -0.006 0.000 0.902 355 N CB -0.091 38.406 38.487 0.017 0.000 0.970 355 N HN 0.216 nan 8.380 nan 0.000 0.451 356 T N 3.008 117.534 114.554 -0.047 0.000 2.765 356 T HA 0.063 4.365 4.350 -0.081 0.000 0.284 356 T C 0.318 174.987 174.700 -0.052 0.000 0.946 356 T CA 0.263 62.357 62.100 -0.010 0.000 1.185 356 T CB 0.209 69.100 68.868 0.039 0.000 0.887 356 T HN 0.141 nan 8.240 nan 0.000 0.532 357 K N 0.000 120.397 120.400 -0.006 0.000 2.780 357 K HA 0.000 4.272 4.320 -0.081 0.000 0.191 357 K CA 0.000 56.287 56.287 0.000 0.000 0.838 357 K CB 0.000 32.504 32.500 0.007 0.000 1.064 357 K HN 0.000 nan 8.250 nan 0.000 0.543