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 1yzy_1_B DATA FIRST_RESID 1 DATA SEQUENCE LGVIADDFTG ASDIASFLVE NGLSTVQMNG VPTQSLNSKV DAIVISLKSR DATA SEQUENCE SNPVNEAIEQ SLRAYQWLKE NGCTQFYFKY CSTFDSTAKG NIGPVTDALL DATA SEQUENCE DELNEDFTVI TPALPVNGRT IFNGYLFVGD VLLSESGMKN HPITPMVDAN DATA SEQUENCE LMRLMDAQAK GKTGLVAYAD VIKGASRVQE CFAELKAQGY RYAVVDAVDN DATA SEQUENCE SQLEVLAEAV ADFKLVTGGS GLGAYMAARL SGGKKGTNAF TPTKGKTVVL DATA SEQUENCE SGSCSVMTNK QVEKYREKAP HFQLDVEQAI HNENYIEQLY QWVIANLDSE DATA SEQUENCE FAPMVYATVP PDALKAIQHQ FGVDQASHAI ENTFAKLAAK LKQYGVTNFI DATA SEQUENCE TAGGETSSIV VQELGFTGFH IGKQIAPGVP WLKAVEEDIF LALKSGNFGK DATA SEQUENCE EDFFEYAQGM FL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.840 176.870 -0.050 0.000 1.165 1 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 1 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 2 G N 3.901 112.651 108.800 -0.083 0.000 2.370 2 G HA2 0.603 4.563 3.960 -0.000 0.000 0.317 2 G HA3 0.603 4.563 3.960 -0.000 0.000 0.317 2 G C -1.129 173.917 174.900 0.242 0.000 1.162 2 G CA -0.540 44.619 45.100 0.098 0.000 0.922 2 G HN 0.481 nan 8.290 nan 0.000 0.454 3 V N 3.935 123.978 119.914 0.214 0.000 2.439 3 V HA 0.368 4.488 4.120 -0.000 0.000 0.282 3 V C 0.174 176.426 176.094 0.264 0.000 1.039 3 V CA -0.520 61.925 62.300 0.242 0.000 0.913 3 V CB 1.496 33.375 31.823 0.094 0.000 0.983 3 V HN 0.625 nan 8.190 nan 0.000 0.460 4 I N 4.719 125.484 120.570 0.325 0.000 2.412 4 I HA 0.509 4.679 4.170 -0.000 0.000 0.279 4 I C 0.552 176.862 176.117 0.322 0.000 1.063 4 I CA -0.230 61.237 61.300 0.278 0.000 1.193 4 I CB 1.083 39.222 38.000 0.232 0.000 1.370 4 I HN 0.684 nan 8.210 nan 0.000 0.479 5 A N 4.300 127.261 122.820 0.236 0.000 2.327 5 A HA 0.283 4.602 4.320 -0.000 0.000 0.283 5 A C 0.954 178.674 177.584 0.227 0.000 1.127 5 A CA -0.545 51.625 52.037 0.222 0.000 0.810 5 A CB 0.450 19.525 19.000 0.124 0.000 1.066 5 A HN 0.757 nan 8.150 nan 0.000 0.492 6 D N 0.855 121.409 120.400 0.256 0.000 2.349 6 D HA -0.014 4.626 4.640 -0.000 0.000 0.215 6 D C -0.158 176.238 176.300 0.159 0.000 1.016 6 D CA 0.675 54.813 54.000 0.229 0.000 0.870 6 D CB 0.193 41.169 40.800 0.292 0.000 0.917 6 D HN 0.580 nan 8.370 nan 0.000 0.524 7 D N -1.538 118.949 120.400 0.145 0.000 2.596 7 D HA 0.038 4.678 4.640 -0.000 0.000 0.262 7 D C -0.061 176.336 176.300 0.162 0.000 1.210 7 D CA -0.886 53.203 54.000 0.148 0.000 0.873 7 D CB 0.313 41.189 40.800 0.127 0.000 1.408 7 D HN -0.120 nan 8.370 nan 0.000 0.441 8 F N 1.045 121.032 119.950 0.061 0.000 2.149 8 F HA -0.049 4.478 4.527 -0.001 0.000 0.294 8 F C 2.165 177.999 175.800 0.057 0.000 1.095 8 F CA 1.981 60.013 58.000 0.053 0.000 1.276 8 F CB -0.433 38.590 39.000 0.040 0.000 1.023 8 F HN 0.405 nan 8.300 nan 0.000 0.480 9 T N -0.075 114.477 114.554 -0.004 0.000 2.720 9 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 9 T C 2.144 176.785 174.700 -0.100 0.000 1.037 9 T CA 1.549 63.610 62.100 -0.065 0.000 1.144 9 T CB -1.233 67.689 68.868 0.090 0.000 0.864 9 T HN 0.460 nan 8.240 nan 0.000 0.444 10 G N 0.896 109.677 108.800 -0.032 0.000 2.402 10 G HA2 0.038 3.998 3.960 -0.000 0.000 0.216 10 G HA3 0.038 3.998 3.960 -0.000 0.000 0.216 10 G C 1.850 176.718 174.900 -0.053 0.000 1.162 10 G CA 0.808 45.901 45.100 -0.013 0.000 0.777 10 G HN 0.579 nan 8.290 nan 0.000 0.539 11 A N 1.016 123.784 122.820 -0.086 0.000 1.908 11 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 11 A C 2.700 180.187 177.584 -0.162 0.000 1.181 11 A CA 2.356 54.339 52.037 -0.090 0.000 0.627 11 A CB -0.659 18.304 19.000 -0.061 0.000 0.818 11 A HN 0.314 nan 8.150 nan 0.000 0.445 12 S N -0.416 115.088 115.700 -0.327 0.000 2.383 12 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 12 S C 1.735 176.228 174.600 -0.179 0.000 1.026 12 S CA 1.454 59.462 58.200 -0.320 0.000 0.981 12 S CB -0.398 62.496 63.200 -0.510 0.000 0.818 12 S HN 0.745 nan 8.310 nan 0.000 0.472 13 D N 1.239 121.562 120.400 -0.127 0.000 2.097 13 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 13 D C 1.753 178.096 176.300 0.072 0.000 0.984 13 D CA 0.776 54.745 54.000 -0.051 0.000 0.826 13 D CB -0.182 40.633 40.800 0.025 0.000 0.973 13 D HN 0.325 nan 8.370 nan 0.000 0.460 14 I N -0.276 120.333 120.570 0.065 0.000 2.439 14 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 14 I C 2.037 178.174 176.117 0.034 0.000 1.139 14 I CA 0.940 62.290 61.300 0.083 0.000 1.438 14 I CB -0.077 37.872 38.000 -0.085 0.000 1.085 14 I HN 0.067 nan 8.210 nan 0.000 0.427 15 A N -0.211 122.595 122.820 -0.024 0.000 1.902 15 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 15 A C 2.381 179.938 177.584 -0.046 0.000 1.181 15 A CA 2.152 54.170 52.037 -0.031 0.000 0.623 15 A CB -0.843 18.136 19.000 -0.035 0.000 0.818 15 A HN 0.465 nan 8.150 nan 0.000 0.443 16 S N -1.087 114.552 115.700 -0.102 0.000 2.399 16 S HA -0.070 4.399 4.470 -0.000 0.000 0.231 16 S C 1.548 176.023 174.600 -0.210 0.000 1.022 16 S CA 1.221 59.311 58.200 -0.183 0.000 0.983 16 S CB -0.458 62.571 63.200 -0.286 0.000 0.803 16 S HN 0.523 nan 8.310 nan 0.000 0.480 17 F N 1.725 121.612 119.950 -0.106 0.000 2.163 17 F HA 0.068 4.594 4.527 -0.001 0.000 0.297 17 F C 1.962 177.695 175.800 -0.113 0.000 1.094 17 F CA 0.653 58.584 58.000 -0.114 0.000 1.290 17 F CB -0.608 38.317 39.000 -0.125 0.000 1.017 17 F HN 0.124 nan 8.300 nan 0.000 0.483 18 L N -0.972 120.298 121.223 0.078 0.000 2.012 18 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 18 L C 2.307 179.177 176.870 0.000 0.000 1.073 18 L CA 0.948 55.796 54.840 0.013 0.000 0.748 18 L CB -1.038 41.014 42.059 -0.011 0.000 0.891 18 L HN -0.039 nan 8.230 nan 0.000 0.431 19 V N -0.754 119.152 119.914 -0.014 0.000 2.453 19 V HA -0.168 3.951 4.120 -0.000 0.000 0.247 19 V C 2.313 178.386 176.094 -0.035 0.000 1.048 19 V CA 1.332 63.617 62.300 -0.025 0.000 1.049 19 V CB -0.418 31.377 31.823 -0.046 0.000 0.672 19 V HN 0.377 nan 8.190 nan 0.000 0.457 20 E N 0.290 120.459 120.200 -0.051 0.000 2.478 20 E HA -0.029 4.321 4.350 -0.000 0.000 0.198 20 E C 0.929 177.512 176.600 -0.028 0.000 1.046 20 E CA 0.355 56.722 56.400 -0.055 0.000 0.870 20 E CB -0.188 29.447 29.700 -0.108 0.000 0.818 20 E HN 0.559 nan 8.360 nan 0.000 0.527 21 N N -0.239 118.451 118.700 -0.017 0.000 2.401 21 N HA 0.110 4.850 4.740 -0.000 0.000 0.264 21 N C 0.441 175.937 175.510 -0.022 0.000 1.238 21 N CA 0.474 53.505 53.050 -0.032 0.000 0.889 21 N CB 1.386 39.839 38.487 -0.056 0.000 1.196 21 N HN 0.130 nan 8.380 nan 0.000 0.511 22 G N 0.726 109.519 108.800 -0.012 0.000 2.143 22 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 22 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 22 G C -0.368 174.538 174.900 0.009 0.000 0.991 22 G CA -0.037 45.063 45.100 -0.000 0.000 0.689 22 G HN 0.230 nan 8.290 nan 0.000 0.522 23 L N 1.913 123.141 121.223 0.008 0.000 2.305 23 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 23 L C 0.977 177.865 176.870 0.030 0.000 1.013 23 L CA -0.424 54.427 54.840 0.017 0.000 0.819 23 L CB 1.795 43.859 42.059 0.009 0.000 1.227 23 L HN 0.422 nan 8.230 nan 0.000 0.417 24 S N 1.503 117.234 115.700 0.051 0.000 2.498 24 S HA 0.478 4.947 4.470 -0.000 0.000 0.281 24 S C 0.144 174.788 174.600 0.073 0.000 1.265 24 S CA -0.569 57.681 58.200 0.085 0.000 1.071 24 S CB 0.025 63.297 63.200 0.120 0.000 0.894 24 S HN 0.613 nan 8.310 nan 0.000 0.491 25 T N 2.509 117.108 114.554 0.075 0.000 2.908 25 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 25 T C -0.748 173.975 174.700 0.038 0.000 1.034 25 T CA -0.689 61.440 62.100 0.048 0.000 1.010 25 T CB 1.634 70.520 68.868 0.029 0.000 1.068 25 T HN 0.561 nan 8.240 nan 0.000 0.481 26 V N 2.328 122.242 119.914 0.000 0.000 2.525 26 V HA 0.414 4.533 4.120 -0.000 0.000 0.299 26 V C -0.505 175.611 176.094 0.036 0.000 1.034 26 V CA -0.742 61.524 62.300 -0.057 0.000 0.863 26 V CB 1.786 33.486 31.823 -0.205 0.000 0.999 26 V HN 0.852 nan 8.190 nan 0.000 0.423 27 Q N 5.274 125.126 119.800 0.086 0.000 2.340 27 Q HA 0.499 4.839 4.340 -0.000 0.000 0.259 27 Q C -1.050 175.039 176.000 0.148 0.000 0.964 27 Q CA -0.751 55.121 55.803 0.115 0.000 0.900 27 Q CB 1.162 29.971 28.738 0.118 0.000 1.228 27 Q HN 0.571 nan 8.270 nan 0.000 0.449 28 M N 3.313 122.964 119.600 0.085 0.000 2.157 28 M HA 0.279 4.758 4.480 -0.000 0.000 0.354 28 M C -0.747 175.594 176.300 0.068 0.000 1.170 28 M CA -0.255 55.059 55.300 0.023 0.000 1.060 28 M CB 0.650 33.155 32.600 -0.158 0.000 1.615 28 M HN 0.483 nan 8.290 nan 0.000 0.460 29 N N 2.224 120.996 118.700 0.119 0.000 2.521 29 N HA 0.537 5.276 4.740 -0.000 0.000 0.236 29 N C 0.243 175.778 175.510 0.042 0.000 1.067 29 N CA -0.077 53.062 53.050 0.149 0.000 0.939 29 N CB 0.664 39.288 38.487 0.227 0.000 1.201 29 N HN 0.947 nan 8.380 nan 0.000 0.511 30 G N 0.045 108.853 108.800 0.014 0.000 2.692 30 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 30 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 30 G C -0.482 174.337 174.900 -0.135 0.000 1.243 30 G CA -1.136 43.942 45.100 -0.036 0.000 0.782 30 G HN 0.324 nan 8.290 nan 0.000 0.625 31 V N 3.314 123.141 119.914 -0.146 0.000 2.458 31 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 31 V C -0.903 174.964 176.094 -0.378 0.000 1.009 31 V CA -0.110 62.029 62.300 -0.269 0.000 1.091 31 V CB 0.543 32.281 31.823 -0.142 0.000 0.960 31 V HN 0.700 nan 8.190 nan 0.000 0.476 32 P HA 0.205 nan 4.420 nan 0.000 0.272 32 P C 0.872 177.967 177.300 -0.343 0.000 1.230 32 P CA -0.173 62.568 63.100 -0.599 0.000 0.788 32 P CB 0.564 31.675 31.700 -0.982 0.000 0.949 33 T N -3.229 111.264 114.554 -0.101 0.000 3.018 33 T HA 0.088 4.438 4.350 -0.000 0.000 0.246 33 T C 0.501 175.282 174.700 0.134 0.000 1.026 33 T CA 0.058 62.175 62.100 0.027 0.000 1.081 33 T CB 0.039 68.912 68.868 0.008 0.000 0.970 33 T HN 0.241 nan 8.240 nan 0.000 0.475 34 Q N 3.072 122.956 119.800 0.140 0.000 2.257 34 Q HA 0.483 4.822 4.340 -0.000 0.000 0.255 34 Q C -0.142 176.076 176.000 0.362 0.000 0.920 34 Q CA -0.277 55.635 55.803 0.182 0.000 0.927 34 Q CB 1.747 30.550 28.738 0.108 0.000 1.229 34 Q HN 0.578 nan 8.270 nan 0.000 0.433 35 S N 1.324 117.202 115.700 0.296 0.000 2.572 35 S HA 0.193 4.663 4.470 -0.000 0.000 0.279 35 S C 0.260 174.994 174.600 0.223 0.000 1.341 35 S CA -0.818 57.526 58.200 0.241 0.000 1.043 35 S CB 0.523 63.714 63.200 -0.016 0.000 0.887 35 S HN 0.526 nan 8.310 nan 0.000 0.516 36 L N 2.314 123.658 121.223 0.201 0.000 2.500 36 L HA 0.288 4.627 4.340 -0.000 0.000 0.272 36 L C 0.191 177.092 176.870 0.051 0.000 1.149 36 L CA 0.380 55.326 54.840 0.178 0.000 0.897 36 L CB -0.270 41.899 42.059 0.183 0.000 1.178 36 L HN 0.794 nan 8.230 nan 0.000 0.473 37 N N 2.793 121.534 118.700 0.069 0.000 3.170 37 N HA 0.309 5.048 4.740 -0.000 0.000 0.305 37 N C -1.206 174.335 175.510 0.052 0.000 1.499 37 N CA 0.040 53.113 53.050 0.038 0.000 1.110 37 N CB 0.200 38.707 38.487 0.033 0.000 1.390 37 N HN 0.624 nan 8.380 nan 0.000 0.508 38 S N 0.060 115.797 115.700 0.060 0.000 2.565 38 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 38 S C -1.638 173.005 174.600 0.072 0.000 1.153 38 S CA -0.935 57.323 58.200 0.097 0.000 0.835 38 S CB 0.778 64.106 63.200 0.212 0.000 1.122 38 S HN 0.374 nan 8.310 nan 0.000 0.462 39 K N 2.524 122.972 120.400 0.080 0.000 2.263 39 K HA 0.721 5.040 4.320 -0.000 0.000 0.272 39 K C -0.696 175.952 176.600 0.079 0.000 1.033 39 K CA -0.497 55.823 56.287 0.055 0.000 0.884 39 K CB 0.859 33.381 32.500 0.036 0.000 1.107 39 K HN 0.558 nan 8.250 nan 0.000 0.460 40 V N -0.026 119.921 119.914 0.055 0.000 3.159 40 V HA 0.361 4.481 4.120 -0.000 0.000 0.308 40 V C -0.131 175.983 176.094 0.032 0.000 1.190 40 V CA -0.830 61.506 62.300 0.060 0.000 1.037 40 V CB 1.968 33.824 31.823 0.054 0.000 1.060 40 V HN 0.749 nan 8.190 nan 0.000 0.437 41 D N 1.115 121.536 120.400 0.035 0.000 2.213 41 D HA 0.381 5.020 4.640 -0.000 0.000 0.205 41 D C 0.689 176.994 176.300 0.009 0.000 0.961 41 D CA 1.929 55.941 54.000 0.019 0.000 0.853 41 D CB 0.695 41.509 40.800 0.023 0.000 0.967 41 D HN 1.005 nan 8.370 nan 0.000 0.496 42 A N 0.050 122.882 122.820 0.019 0.000 2.515 42 A HA 0.693 5.013 4.320 -0.000 0.000 0.298 42 A C -1.296 176.311 177.584 0.040 0.000 1.059 42 A CA -0.582 51.466 52.037 0.019 0.000 0.698 42 A CB 1.514 20.521 19.000 0.010 0.000 1.289 42 A HN 0.017 nan 8.150 nan 0.000 0.404 43 I N 1.710 122.319 120.570 0.066 0.000 2.468 43 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 43 I C -0.892 175.304 176.117 0.133 0.000 1.039 43 I CA -0.875 60.495 61.300 0.116 0.000 1.074 43 I CB 2.055 40.174 38.000 0.198 0.000 1.228 43 I HN 0.317 nan 8.210 nan 0.000 0.436 44 V N 6.950 126.928 119.914 0.105 0.000 2.427 44 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 44 V C 0.124 176.283 176.094 0.109 0.000 1.034 44 V CA -0.431 61.929 62.300 0.100 0.000 0.893 44 V CB 1.842 33.697 31.823 0.053 0.000 0.982 44 V HN 0.482 nan 8.190 nan 0.000 0.452 45 I N 3.736 124.380 120.570 0.123 0.000 2.355 45 I HA 0.294 4.463 4.170 -0.000 0.000 0.288 45 I C 0.404 176.582 176.117 0.102 0.000 0.999 45 I CA -0.122 61.231 61.300 0.089 0.000 1.163 45 I CB 1.815 39.865 38.000 0.082 0.000 1.316 45 I HN 0.652 nan 8.210 nan 0.000 0.454 46 S N 7.662 123.427 115.700 0.107 0.000 2.474 46 S HA 0.583 5.053 4.470 -0.000 0.000 0.276 46 S C -0.436 174.240 174.600 0.126 0.000 1.227 46 S CA -0.272 58.016 58.200 0.147 0.000 1.050 46 S CB 0.308 63.656 63.200 0.247 0.000 0.939 46 S HN 0.486 nan 8.310 nan 0.000 0.490 47 L N 3.748 125.047 121.223 0.127 0.000 2.211 47 L HA 0.625 4.965 4.340 -0.000 0.000 0.259 47 L C 0.162 177.098 176.870 0.109 0.000 1.031 47 L CA -1.005 53.894 54.840 0.099 0.000 0.877 47 L CB 1.541 43.651 42.059 0.085 0.000 1.457 47 L HN 0.567 nan 8.230 nan 0.000 0.466 48 K N 0.018 120.467 120.400 0.082 0.000 3.271 48 K HA 0.167 4.486 4.320 -0.000 0.000 0.192 48 K C -0.159 176.480 176.600 0.065 0.000 1.108 48 K CA -0.004 56.330 56.287 0.078 0.000 0.902 48 K CB 0.787 33.322 32.500 0.058 0.000 0.889 48 K HN 0.548 nan 8.250 nan 0.000 0.520 49 S N -0.563 115.184 115.700 0.078 0.000 2.561 49 S HA 0.115 4.585 4.470 -0.000 0.000 0.245 49 S C 1.286 175.932 174.600 0.076 0.000 1.001 49 S CA -0.508 57.732 58.200 0.066 0.000 1.002 49 S CB 0.254 63.489 63.200 0.059 0.000 0.805 49 S HN 0.322 nan 8.310 nan 0.000 0.458 50 R N 1.907 122.451 120.500 0.073 0.000 2.100 50 R HA 0.051 4.390 4.340 -0.000 0.000 0.220 50 R C 0.290 176.605 176.300 0.024 0.000 1.091 50 R CA 1.476 57.608 56.100 0.054 0.000 0.986 50 R CB 0.104 30.437 30.300 0.056 0.000 0.888 50 R HN 0.531 nan 8.270 nan 0.000 0.444 51 S N 0.560 116.279 115.700 0.032 0.000 2.828 51 S HA 0.167 4.637 4.470 -0.000 0.000 0.240 51 S C -0.876 173.738 174.600 0.023 0.000 0.912 51 S CA -1.099 57.115 58.200 0.023 0.000 1.100 51 S CB -0.273 62.949 63.200 0.036 0.000 1.271 51 S HN 0.336 nan 8.310 nan 0.000 0.476 52 N N 0.439 119.151 118.700 0.020 0.000 2.525 52 N HA 0.580 5.320 4.740 -0.000 0.000 0.288 52 N C -3.466 172.049 175.510 0.008 0.000 1.242 52 N CA -1.971 51.088 53.050 0.015 0.000 0.905 52 N CB -0.467 38.031 38.487 0.018 0.000 1.258 52 N HN -0.123 nan 8.380 nan 0.000 0.551 53 P HA -0.060 nan 4.420 nan 0.000 0.258 53 P C 1.241 178.540 177.300 -0.003 0.000 1.172 53 P CA -0.078 63.023 63.100 0.001 0.000 0.762 53 P CB 0.527 32.227 31.700 0.001 0.000 0.764 54 V N 4.010 123.920 119.914 -0.006 0.000 2.527 54 V HA -0.312 3.808 4.120 -0.000 0.000 0.255 54 V C 1.688 177.773 176.094 -0.015 0.000 1.081 54 V CA 2.167 64.460 62.300 -0.012 0.000 1.092 54 V CB -0.603 31.211 31.823 -0.014 0.000 0.673 54 V HN 0.524 nan 8.190 nan 0.000 0.470 55 N N -0.136 118.557 118.700 -0.012 0.000 2.270 55 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 55 N C 1.767 177.269 175.510 -0.013 0.000 1.016 55 N CA 1.473 54.515 53.050 -0.013 0.000 0.870 55 N CB -0.177 38.305 38.487 -0.009 0.000 0.979 55 N HN 0.657 nan 8.380 nan 0.000 0.431 56 E N 0.498 120.693 120.200 -0.008 0.000 2.152 56 E HA 0.026 4.376 4.350 -0.000 0.000 0.192 56 E C 1.797 178.391 176.600 -0.009 0.000 0.983 56 E CA 0.651 57.047 56.400 -0.006 0.000 0.818 56 E CB 0.051 29.751 29.700 -0.001 0.000 0.758 56 E HN 0.302 nan 8.360 nan 0.000 0.467 57 A N 1.291 124.103 122.820 -0.012 0.000 1.898 57 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 57 A C 2.141 179.697 177.584 -0.047 0.000 1.181 57 A CA 0.890 52.916 52.037 -0.020 0.000 0.620 57 A CB -0.462 18.529 19.000 -0.014 0.000 0.819 57 A HN 0.114 nan 8.150 nan 0.000 0.442 58 I N -0.781 119.759 120.570 -0.050 0.000 2.252 58 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 58 I C 2.559 178.645 176.117 -0.053 0.000 1.102 58 I CA 1.718 62.977 61.300 -0.068 0.000 1.385 58 I CB -0.254 37.712 38.000 -0.056 0.000 1.064 58 I HN 0.361 nan 8.210 nan 0.000 0.414 59 E N 1.172 121.354 120.200 -0.030 0.000 2.072 59 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 59 E C 2.163 178.760 176.600 -0.006 0.000 0.985 59 E CA 1.517 57.908 56.400 -0.014 0.000 0.801 59 E CB -0.068 29.628 29.700 -0.007 0.000 0.750 59 E HN 0.422 nan 8.360 nan 0.000 0.452 60 Q N -0.509 119.286 119.800 -0.009 0.000 2.119 60 Q HA -0.067 4.272 4.340 -0.000 0.000 0.201 60 Q C 2.328 178.329 176.000 0.002 0.000 0.972 60 Q CA 1.544 57.347 55.803 0.000 0.000 0.847 60 Q CB -0.023 28.716 28.738 0.002 0.000 0.903 60 Q HN 0.154 nan 8.270 nan 0.000 0.433 61 S N 0.780 116.462 115.700 -0.029 0.000 2.383 61 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 61 S C 1.905 176.500 174.600 -0.009 0.000 1.026 61 S CA 0.814 58.982 58.200 -0.052 0.000 0.981 61 S CB -0.092 63.006 63.200 -0.170 0.000 0.818 61 S HN 0.264 nan 8.310 nan 0.000 0.472 62 L N 0.708 121.924 121.223 -0.012 0.000 2.072 62 L HA -0.008 4.331 4.340 -0.000 0.000 0.205 62 L C 2.662 179.602 176.870 0.116 0.000 1.079 62 L CA 1.080 55.940 54.840 0.034 0.000 0.752 62 L CB -0.389 41.667 42.059 -0.004 0.000 0.906 62 L HN 0.184 nan 8.230 nan 0.000 0.436 63 R N -0.097 120.450 120.500 0.079 0.000 2.120 63 R HA -0.137 4.202 4.340 -0.000 0.000 0.234 63 R C 2.374 178.755 176.300 0.135 0.000 1.123 63 R CA 1.273 57.430 56.100 0.094 0.000 0.975 63 R CB -0.352 29.981 30.300 0.055 0.000 0.866 63 R HN 0.366 nan 8.270 nan 0.000 0.446 64 A N 0.165 123.061 122.820 0.126 0.000 1.897 64 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 64 A C 1.946 179.679 177.584 0.249 0.000 1.181 64 A CA 1.004 53.141 52.037 0.166 0.000 0.620 64 A CB -0.676 18.398 19.000 0.123 0.000 0.821 64 A HN 0.480 nan 8.150 nan 0.000 0.443 65 Y N 0.389 120.730 120.300 0.069 0.000 2.165 65 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 65 Y C 2.438 178.370 175.900 0.052 0.000 1.155 65 Y CA 2.448 60.541 58.100 -0.010 0.000 1.164 65 Y CB -0.476 37.846 38.460 -0.231 0.000 0.978 65 Y HN 0.340 nan 8.280 nan 0.000 0.513 66 Q N -0.356 119.432 119.800 -0.020 0.000 2.096 66 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 66 Q C 1.990 177.977 176.000 -0.022 0.000 0.982 66 Q CA 2.438 58.193 55.803 -0.081 0.000 0.850 66 Q CB -0.850 27.940 28.738 0.086 0.000 0.901 66 Q HN 0.740 nan 8.270 nan 0.000 0.422 67 W N -0.115 121.151 121.300 -0.056 0.000 2.379 67 W HA -0.130 4.530 4.660 -0.000 0.000 0.307 67 W C 1.487 177.995 176.519 -0.018 0.000 1.200 67 W CA 1.368 58.699 57.345 -0.022 0.000 1.297 67 W CB -0.292 29.174 29.460 0.009 0.000 1.140 67 W HN 0.148 nan 8.180 nan 0.000 0.507 68 L N 0.737 122.117 121.223 0.261 0.000 2.042 68 L HA -0.280 4.059 4.340 -0.000 0.000 0.210 68 L C 2.675 179.537 176.870 -0.014 0.000 1.076 68 L CA 1.919 56.859 54.840 0.168 0.000 0.749 68 L CB -0.964 41.337 42.059 0.403 0.000 0.893 68 L HN -0.013 nan 8.230 nan 0.000 0.432 69 K N 0.388 120.749 120.400 -0.064 0.000 2.026 69 K HA -0.205 4.114 4.320 -0.000 0.000 0.208 69 K C 1.920 178.435 176.600 -0.141 0.000 1.048 69 K CA 1.612 57.852 56.287 -0.077 0.000 0.929 69 K CB 0.002 32.315 32.500 -0.312 0.000 0.713 69 K HN 0.344 nan 8.250 nan 0.000 0.439 70 E N 0.125 120.201 120.200 -0.208 0.000 2.204 70 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 70 E C 1.379 177.801 176.600 -0.297 0.000 0.990 70 E CA 0.617 56.884 56.400 -0.221 0.000 0.821 70 E CB 0.026 29.593 29.700 -0.221 0.000 0.750 70 E HN 0.341 nan 8.360 nan 0.000 0.477 71 N N -0.402 118.038 118.700 -0.434 0.000 2.398 71 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 71 N C 0.696 176.046 175.510 -0.267 0.000 1.122 71 N CA 0.806 53.576 53.050 -0.466 0.000 0.866 71 N CB 1.273 39.225 38.487 -0.892 0.000 0.970 71 N HN 0.239 nan 8.380 nan 0.000 0.462 72 G N 0.487 109.172 108.800 -0.192 0.000 2.145 72 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.145 72 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.145 72 G C -0.121 174.705 174.900 -0.123 0.000 1.017 72 G CA -0.645 44.379 45.100 -0.127 0.000 0.682 72 G HN 0.276 nan 8.290 nan 0.000 0.504 73 C N 1.623 120.837 119.300 -0.143 0.000 2.435 73 C HA 0.653 5.113 4.460 -0.000 0.000 0.375 73 C C 1.986 176.771 174.990 -0.342 0.000 1.281 73 C CA 0.613 59.480 59.018 -0.252 0.000 1.963 73 C CB 0.621 28.187 27.740 -0.291 0.000 2.490 73 C HN 0.661 nan 8.230 nan 0.000 0.557 74 T N -0.127 114.213 114.554 -0.358 0.000 3.038 74 T HA 0.074 4.423 4.350 -0.000 0.000 0.244 74 T C 0.365 174.870 174.700 -0.325 0.000 1.016 74 T CA 0.239 62.197 62.100 -0.238 0.000 1.098 74 T CB 0.091 68.906 68.868 -0.087 0.000 0.954 74 T HN 0.699 nan 8.240 nan 0.000 0.469 75 Q N 0.008 119.569 119.800 -0.398 0.000 2.312 75 Q HA 0.607 4.947 4.340 -0.000 0.000 0.263 75 Q C -1.817 173.933 176.000 -0.418 0.000 0.995 75 Q CA -0.981 54.692 55.803 -0.216 0.000 0.853 75 Q CB 1.077 29.802 28.738 -0.023 0.000 1.300 75 Q HN 0.339 nan 8.270 nan 0.000 0.448 76 F N 2.188 122.257 119.950 0.199 0.000 2.508 76 F HA 0.427 4.954 4.527 -0.001 0.000 0.325 76 F C -1.006 174.939 175.800 0.243 0.000 1.090 76 F CA -0.721 57.419 58.000 0.233 0.000 0.945 76 F CB 1.406 40.564 39.000 0.264 0.000 1.156 76 F HN 0.480 nan 8.300 nan 0.000 0.463 77 Y N 3.618 124.107 120.300 0.316 0.000 2.329 77 Y HA 0.420 4.969 4.550 -0.001 0.000 0.328 77 Y C -1.364 174.699 175.900 0.271 0.000 0.992 77 Y CA -1.255 56.976 58.100 0.218 0.000 1.151 77 Y CB 0.940 39.469 38.460 0.115 0.000 1.150 77 Y HN 0.508 nan 8.280 nan 0.000 0.450 78 F N 7.558 127.572 119.950 0.108 0.000 2.375 78 F HA 0.401 4.928 4.527 -0.000 0.000 0.362 78 F C -0.719 175.122 175.800 0.069 0.000 1.129 78 F CA -1.231 56.841 58.000 0.121 0.000 1.154 78 F CB 0.367 39.410 39.000 0.072 0.000 1.205 78 F HN 0.434 nan 8.300 nan 0.000 0.513 79 K N 7.689 128.291 120.400 0.336 0.000 2.234 79 K HA 0.409 4.728 4.320 -0.000 0.000 0.277 79 K C -1.605 174.917 176.600 -0.130 0.000 1.038 79 K CA -0.208 56.084 56.287 0.008 0.000 0.888 79 K CB 0.308 32.870 32.500 0.103 0.000 1.091 79 K HN 0.532 nan 8.250 nan 0.000 0.467 80 Y N 0.626 120.820 120.300 -0.177 0.000 2.773 80 Y HA 0.576 5.126 4.550 -0.001 0.000 0.323 80 Y C -0.096 175.754 175.900 -0.084 0.000 1.183 80 Y CA -2.045 55.934 58.100 -0.202 0.000 1.144 80 Y CB -0.093 38.088 38.460 -0.465 0.000 1.340 80 Y HN 0.486 nan 8.280 nan 0.000 0.531 81 C N 1.725 121.156 119.300 0.219 0.000 2.657 81 C HA 0.253 4.713 4.460 -0.000 0.000 0.404 81 C C 1.998 177.123 174.990 0.225 0.000 1.291 81 C CA 0.636 59.745 59.018 0.151 0.000 2.218 81 C CB -0.167 27.613 27.740 0.066 0.000 2.687 81 C HN 0.971 nan 8.230 nan 0.000 0.634 82 S N 1.401 117.190 115.700 0.148 0.000 2.507 82 S HA -0.111 4.358 4.470 -0.000 0.000 0.235 82 S C 1.022 175.709 174.600 0.146 0.000 0.988 82 S CA 1.289 59.577 58.200 0.147 0.000 0.944 82 S CB -0.595 62.660 63.200 0.092 0.000 0.762 82 S HN 0.995 nan 8.310 nan 0.000 0.526 83 T N -2.778 111.850 114.554 0.124 0.000 3.134 83 T HA 0.350 4.699 4.350 -0.000 0.000 0.260 83 T C 0.357 175.146 174.700 0.148 0.000 1.027 83 T CA -0.648 61.511 62.100 0.098 0.000 0.913 83 T CB -0.906 67.987 68.868 0.041 0.000 1.046 83 T HN 0.226 nan 8.240 nan 0.000 0.553 84 F N 2.411 122.330 119.950 -0.053 0.000 3.090 84 F HA -0.182 4.344 4.527 -0.001 0.000 0.282 84 F C -0.708 174.978 175.800 -0.190 0.000 0.923 84 F CA -0.371 57.528 58.000 -0.169 0.000 0.977 84 F CB -2.243 36.640 39.000 -0.194 0.000 0.954 84 F HN 0.238 nan 8.300 nan 0.000 0.695 85 D N 1.543 121.843 120.400 -0.167 0.000 2.662 85 D HA 0.354 4.993 4.640 -0.000 0.000 0.237 85 D C 0.508 176.637 176.300 -0.285 0.000 1.154 85 D CA 1.492 55.363 54.000 -0.216 0.000 0.861 85 D CB 0.430 41.112 40.800 -0.196 0.000 1.146 85 D HN 0.535 nan 8.370 nan 0.000 0.518 86 S N 0.335 115.901 115.700 -0.224 0.000 2.671 86 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 86 S C -0.375 174.160 174.600 -0.108 0.000 1.166 86 S CA -0.711 57.366 58.200 -0.204 0.000 0.868 86 S CB 1.656 64.646 63.200 -0.351 0.000 1.190 86 S HN 0.491 nan 8.310 nan 0.000 0.494 87 T N -3.249 111.254 114.554 -0.085 0.000 2.618 87 T HA 0.803 5.153 4.350 -0.000 0.000 0.293 87 T C 1.275 175.953 174.700 -0.037 0.000 1.093 87 T CA -0.169 61.906 62.100 -0.042 0.000 1.061 87 T CB 0.602 69.456 68.868 -0.023 0.000 1.498 87 T HN 1.542 nan 8.240 nan 0.000 0.494 88 A N 0.606 123.414 122.820 -0.019 0.000 1.940 88 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 88 A C 2.000 179.572 177.584 -0.020 0.000 1.176 88 A CA 1.849 53.878 52.037 -0.014 0.000 0.631 88 A CB -0.992 18.006 19.000 -0.004 0.000 0.814 88 A HN 0.771 nan 8.150 nan 0.000 0.446 89 K N -0.324 120.063 120.400 -0.022 0.000 2.305 89 K HA 0.182 4.502 4.320 -0.000 0.000 0.199 89 K C 1.156 177.731 176.600 -0.041 0.000 1.047 89 K CA 0.449 56.722 56.287 -0.023 0.000 0.976 89 K CB -0.538 31.953 32.500 -0.016 0.000 0.765 89 K HN 0.429 nan 8.250 nan 0.000 0.474 90 G N 2.973 111.736 108.800 -0.061 0.000 2.465 90 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.310 90 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.310 90 G C 0.170 175.003 174.900 -0.112 0.000 0.299 90 G CA 0.348 45.382 45.100 -0.111 0.000 1.113 90 G HN 0.238 nan 8.290 nan 0.000 0.469 91 N N 0.790 119.446 118.700 -0.073 0.000 2.396 91 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 91 N C 2.199 177.724 175.510 0.024 0.000 1.015 91 N CA 1.256 54.291 53.050 -0.025 0.000 0.893 91 N CB -0.090 38.401 38.487 0.007 0.000 0.956 91 N HN 0.761 nan 8.380 nan 0.000 0.445 92 I N -0.343 120.181 120.570 -0.078 0.000 2.315 92 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 92 I C 2.345 178.470 176.117 0.012 0.000 1.117 92 I CA 1.130 62.392 61.300 -0.063 0.000 1.404 92 I CB -0.504 37.046 38.000 -0.750 0.000 1.071 92 I HN 0.149 nan 8.210 nan 0.000 0.419 93 G N 1.566 110.304 108.800 -0.102 0.000 2.424 93 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 93 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 93 G C -0.640 174.241 174.900 -0.032 0.000 1.202 93 G CA 0.539 45.577 45.100 -0.103 0.000 0.793 93 G HN 0.265 nan 8.290 nan 0.000 0.534 94 P HA -0.054 nan 4.420 nan 0.000 0.215 94 P C 2.105 179.378 177.300 -0.045 0.000 1.153 94 P CA 0.833 63.920 63.100 -0.021 0.000 0.853 94 P CB -0.054 31.630 31.700 -0.026 0.000 0.788 95 V N -0.818 119.055 119.914 -0.070 0.000 2.358 95 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 95 V C 2.289 178.250 176.094 -0.221 0.000 1.047 95 V CA 2.400 64.573 62.300 -0.211 0.000 1.035 95 V CB -1.672 29.907 31.823 -0.407 0.000 0.658 95 V HN 0.189 nan 8.190 nan 0.000 0.452 96 T N -0.521 114.020 114.554 -0.021 0.000 2.746 96 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 96 T C 1.695 176.427 174.700 0.053 0.000 1.039 96 T CA 1.605 63.763 62.100 0.096 0.000 1.142 96 T CB -0.336 68.645 68.868 0.189 0.000 0.866 96 T HN 0.465 nan 8.240 nan 0.000 0.444 97 D N 1.248 121.681 120.400 0.055 0.000 2.117 97 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 97 D C 2.378 178.672 176.300 -0.010 0.000 0.987 97 D CA 1.257 55.300 54.000 0.071 0.000 0.829 97 D CB -0.325 40.521 40.800 0.077 0.000 0.961 97 D HN 0.392 nan 8.370 nan 0.000 0.460 98 A N 0.716 123.501 122.820 -0.059 0.000 1.933 98 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 98 A C 2.420 179.907 177.584 -0.161 0.000 1.175 98 A CA 0.803 52.781 52.037 -0.099 0.000 0.628 98 A CB -0.659 18.275 19.000 -0.109 0.000 0.814 98 A HN 0.193 nan 8.150 nan 0.000 0.444 99 L N -0.864 120.244 121.223 -0.191 0.000 2.093 99 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 99 L C 2.512 179.234 176.870 -0.246 0.000 1.085 99 L CA 0.818 55.485 54.840 -0.288 0.000 0.755 99 L CB -0.460 41.448 42.059 -0.252 0.000 0.904 99 L HN 0.367 nan 8.230 nan 0.000 0.435 100 L N -0.543 120.613 121.223 -0.113 0.000 2.056 100 L HA -0.204 4.135 4.340 -0.000 0.000 0.207 100 L C 2.229 179.046 176.870 -0.088 0.000 1.078 100 L CA 1.038 55.837 54.840 -0.067 0.000 0.749 100 L CB -0.577 41.488 42.059 0.010 0.000 0.901 100 L HN 0.253 nan 8.230 nan 0.000 0.433 101 D N -0.231 120.120 120.400 -0.082 0.000 2.144 101 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 101 D C 2.046 178.284 176.300 -0.102 0.000 0.984 101 D CA 1.135 55.091 54.000 -0.073 0.000 0.834 101 D CB -0.022 40.745 40.800 -0.056 0.000 0.955 101 D HN 0.253 nan 8.370 nan 0.000 0.465 102 E N 0.124 120.220 120.200 -0.173 0.000 2.274 102 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 102 E C 1.700 178.173 176.600 -0.212 0.000 0.996 102 E CA 0.459 56.732 56.400 -0.212 0.000 0.840 102 E CB -0.121 29.364 29.700 -0.358 0.000 0.772 102 E HN 0.233 nan 8.360 nan 0.000 0.491 103 L N 0.059 121.147 121.223 -0.225 0.000 2.607 103 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 103 L C 0.150 176.993 176.870 -0.045 0.000 1.123 103 L CA 0.002 54.763 54.840 -0.131 0.000 0.890 103 L CB 0.022 41.992 42.059 -0.149 0.000 1.103 103 L HN 0.065 nan 8.230 nan 0.000 0.468 104 N N -0.053 118.618 118.700 -0.049 0.000 2.753 104 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 104 N C -0.040 175.456 175.510 -0.023 0.000 1.097 104 N CA 0.874 53.908 53.050 -0.026 0.000 0.786 104 N CB -0.792 37.690 38.487 -0.009 0.000 1.137 104 N HN 0.370 nan 8.380 nan 0.000 0.566 105 E N 0.329 120.512 120.200 -0.029 0.000 2.250 105 E HA 0.326 4.676 4.350 -0.000 0.000 0.265 105 E C 0.664 177.257 176.600 -0.011 0.000 1.033 105 E CA -0.183 56.205 56.400 -0.020 0.000 0.888 105 E CB 0.783 30.474 29.700 -0.016 0.000 1.151 105 E HN 0.318 nan 8.360 nan 0.000 0.412 106 D N -0.440 119.964 120.400 0.007 0.000 2.602 106 D HA 0.165 4.804 4.640 -0.000 0.000 0.265 106 D C -0.468 175.893 176.300 0.101 0.000 1.454 106 D CA -0.299 53.713 54.000 0.019 0.000 0.795 106 D CB -0.286 40.514 40.800 0.001 0.000 1.140 106 D HN 0.166 nan 8.370 nan 0.000 0.486 107 F N 0.184 120.075 119.950 -0.098 0.000 2.654 107 F HA 0.559 5.085 4.527 -0.000 0.000 0.314 107 F C -1.396 174.404 175.800 -0.001 0.000 1.116 107 F CA -0.263 57.687 58.000 -0.083 0.000 1.017 107 F CB 2.029 40.955 39.000 -0.123 0.000 1.285 107 F HN -0.105 nan 8.300 nan 0.000 0.448 108 T N 3.589 117.777 114.554 -0.609 0.000 2.731 108 T HA 0.725 5.075 4.350 -0.000 0.000 0.300 108 T C -1.557 172.852 174.700 -0.485 0.000 1.283 108 T CA -0.049 61.908 62.100 -0.239 0.000 1.005 108 T CB 1.151 70.027 68.868 0.014 0.000 1.420 108 T HN 0.987 nan 8.240 nan 0.000 0.503 109 V N 0.038 119.793 119.914 -0.265 0.000 3.193 109 V HA 0.861 4.980 4.120 -0.000 0.000 0.320 109 V C -0.751 175.283 176.094 -0.101 0.000 1.112 109 V CA -0.814 61.341 62.300 -0.241 0.000 1.026 109 V CB 1.421 33.085 31.823 -0.265 0.000 1.128 109 V HN 0.866 nan 8.190 nan 0.000 0.452 110 I N 0.859 121.399 120.570 -0.051 0.000 2.548 110 I HA 0.553 4.722 4.170 -0.000 0.000 0.287 110 I C -0.751 175.376 176.117 0.016 0.000 1.103 110 I CA -0.030 61.295 61.300 0.041 0.000 1.049 110 I CB 2.186 40.183 38.000 -0.005 0.000 1.232 110 I HN 0.892 nan 8.210 nan 0.000 0.429 111 T N 6.898 121.494 114.554 0.070 0.000 3.422 111 T HA 0.324 4.673 4.350 -0.000 0.000 0.327 111 T C -2.441 172.309 174.700 0.084 0.000 0.840 111 T CA -0.880 61.241 62.100 0.035 0.000 1.126 111 T CB 0.962 69.825 68.868 -0.008 0.000 1.008 111 T HN 0.359 nan 8.240 nan 0.000 0.485 112 P HA 0.273 nan 4.420 nan 0.000 0.249 112 P C 0.522 177.877 177.300 0.093 0.000 1.241 112 P CA -0.117 63.107 63.100 0.206 0.000 0.781 112 P CB -0.072 31.819 31.700 0.318 0.000 1.088 113 A N 0.787 123.638 122.820 0.052 0.000 2.366 113 A HA 0.429 4.748 4.320 -0.000 0.000 0.249 113 A C -0.089 177.495 177.584 0.001 0.000 1.084 113 A CA 0.118 52.175 52.037 0.032 0.000 0.794 113 A CB -0.067 18.950 19.000 0.028 0.000 1.034 113 A HN 0.217 nan 8.150 nan 0.000 0.491 114 L N 2.529 123.754 121.223 0.002 0.000 2.511 114 L HA 0.303 4.643 4.340 -0.000 0.000 0.247 114 L C -2.446 174.431 176.870 0.012 0.000 1.180 114 L CA -0.657 54.175 54.840 -0.012 0.000 0.919 114 L CB 0.815 42.846 42.059 -0.047 0.000 1.095 114 L HN 0.402 nan 8.230 nan 0.000 0.534 115 P HA -0.217 nan 4.420 nan 0.000 0.217 115 P C 1.707 179.016 177.300 0.016 0.000 1.158 115 P CA 1.845 64.950 63.100 0.008 0.000 0.887 115 P CB 0.344 32.039 31.700 -0.008 0.000 0.792 116 V N -0.631 119.299 119.914 0.027 0.000 2.720 116 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 116 V C 0.994 177.111 176.094 0.038 0.000 1.082 116 V CA 1.894 64.216 62.300 0.036 0.000 1.101 116 V CB -0.979 30.879 31.823 0.058 0.000 0.693 116 V HN 0.118 nan 8.190 nan 0.000 0.479 117 N N 0.477 119.203 118.700 0.043 0.000 2.279 117 N HA 0.250 4.990 4.740 -0.000 0.000 0.226 117 N C 1.066 176.602 175.510 0.042 0.000 1.126 117 N CA 0.795 53.872 53.050 0.046 0.000 0.846 117 N CB 0.471 38.996 38.487 0.063 0.000 1.050 117 N HN 0.551 nan 8.380 nan 0.000 0.502 118 G N 1.299 110.122 108.800 0.037 0.000 2.198 118 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 118 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 118 G C -0.232 174.708 174.900 0.066 0.000 1.042 118 G CA -0.227 44.900 45.100 0.045 0.000 0.791 118 G HN 0.152 nan 8.290 nan 0.000 0.502 119 R N 0.844 121.382 120.500 0.063 0.000 2.407 119 R HA 0.512 4.851 4.340 -0.000 0.000 0.298 119 R C 0.300 176.651 176.300 0.085 0.000 1.166 119 R CA 0.338 56.488 56.100 0.083 0.000 1.006 119 R CB 0.837 31.177 30.300 0.067 0.000 1.145 119 R HN 0.557 nan 8.270 nan 0.000 0.538 120 T N -0.646 113.986 114.554 0.131 0.000 2.930 120 T HA 0.764 5.114 4.350 -0.000 0.000 0.290 120 T C 0.332 175.171 174.700 0.231 0.000 1.052 120 T CA -0.754 61.420 62.100 0.123 0.000 1.017 120 T CB 1.962 70.845 68.868 0.024 0.000 1.137 120 T HN 0.308 nan 8.240 nan 0.000 0.511 121 I N 1.498 122.191 120.570 0.205 0.000 2.512 121 I HA 0.565 4.734 4.170 -0.000 0.000 0.287 121 I C -1.653 174.651 176.117 0.313 0.000 1.069 121 I CA -0.796 60.658 61.300 0.256 0.000 1.056 121 I CB 2.022 40.094 38.000 0.120 0.000 1.229 121 I HN 0.660 nan 8.210 nan 0.000 0.429 122 F N 6.749 126.847 119.950 0.247 0.000 2.585 122 F HA 0.439 4.966 4.527 -0.000 0.000 0.319 122 F C 0.590 176.569 175.800 0.298 0.000 1.165 122 F CA -0.432 57.670 58.000 0.170 0.000 0.949 122 F CB 1.066 40.065 39.000 -0.003 0.000 1.218 122 F HN 0.542 nan 8.300 nan 0.000 0.453 123 N N 3.765 122.106 118.700 -0.598 0.000 2.741 123 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 123 N C 0.939 176.389 175.510 -0.100 0.000 1.112 123 N CA 1.680 54.534 53.050 -0.326 0.000 0.750 123 N CB -1.182 37.189 38.487 -0.194 0.000 1.119 123 N HN 1.519 nan 8.380 nan 0.000 0.561 124 G N -1.981 106.762 108.800 -0.095 0.000 2.159 124 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.256 124 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.256 124 G C -0.216 174.545 174.900 -0.232 0.000 0.977 124 G CA 0.466 45.452 45.100 -0.189 0.000 0.652 124 G HN 0.466 nan 8.290 nan 0.000 0.531 125 Y N -0.630 119.669 120.300 -0.003 0.000 2.326 125 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 125 Y C 0.562 176.467 175.900 0.009 0.000 1.023 125 Y CA -1.093 56.978 58.100 -0.048 0.000 1.143 125 Y CB 1.484 39.904 38.460 -0.066 0.000 1.183 125 Y HN 0.178 nan 8.280 nan 0.000 0.485 126 L N 4.992 126.223 121.223 0.013 0.000 2.319 126 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 126 L C -1.398 175.442 176.870 -0.050 0.000 1.099 126 L CA -0.123 54.744 54.840 0.045 0.000 0.828 126 L CB -0.346 41.694 42.059 -0.032 0.000 1.150 126 L HN 0.405 nan 8.230 nan 0.000 0.442 127 F N 4.226 124.210 119.950 0.057 0.000 2.469 127 F HA 0.539 5.065 4.527 -0.001 0.000 0.332 127 F C -0.091 175.729 175.800 0.033 0.000 1.103 127 F CA -0.833 57.194 58.000 0.044 0.000 0.979 127 F CB 1.904 40.925 39.000 0.036 0.000 1.137 127 F HN 0.040 nan 8.300 nan 0.000 0.463 128 V N 3.619 123.640 119.914 0.179 0.000 2.293 128 V HA 0.624 4.744 4.120 -0.000 0.000 0.275 128 V C 0.503 176.667 176.094 0.116 0.000 1.021 128 V CA 0.014 62.386 62.300 0.119 0.000 0.815 128 V CB 0.290 32.157 31.823 0.074 0.000 1.025 128 V HN 1.109 nan 8.190 nan 0.000 0.448 129 G N 5.253 114.115 108.800 0.104 0.000 2.531 129 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.274 129 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.274 129 G C 0.296 175.250 174.900 0.089 0.000 1.159 129 G CA 0.448 45.593 45.100 0.075 0.000 0.969 129 G HN 0.578 nan 8.290 nan 0.000 0.554 130 D N 0.970 121.414 120.400 0.074 0.000 2.328 130 D HA 0.354 4.993 4.640 -0.000 0.000 0.226 130 D C 1.032 177.418 176.300 0.144 0.000 1.066 130 D CA 1.167 55.210 54.000 0.072 0.000 0.861 130 D CB 0.334 41.153 40.800 0.032 0.000 0.912 130 D HN 1.013 nan 8.370 nan 0.000 0.521 131 V N -2.881 117.144 119.914 0.184 0.000 3.078 131 V HA 0.458 4.578 4.120 -0.000 0.000 0.311 131 V C 0.087 176.247 176.094 0.109 0.000 1.138 131 V CA -1.270 61.132 62.300 0.170 0.000 1.007 131 V CB 1.934 33.799 31.823 0.070 0.000 1.045 131 V HN -0.190 nan 8.190 nan 0.000 0.432 132 L N 1.603 122.768 121.223 -0.098 0.000 2.499 132 L HA 0.061 4.401 4.340 -0.000 0.000 0.281 132 L C 1.662 178.424 176.870 -0.180 0.000 1.234 132 L CA 0.085 54.686 54.840 -0.398 0.000 0.839 132 L CB 0.432 42.281 42.059 -0.350 0.000 1.104 132 L HN 0.889 nan 8.230 nan 0.000 0.500 133 L N 2.046 123.158 121.223 -0.186 0.000 2.042 133 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 133 L C 2.524 179.366 176.870 -0.046 0.000 1.076 133 L CA 2.252 57.050 54.840 -0.071 0.000 0.749 133 L CB -0.547 41.477 42.059 -0.059 0.000 0.893 133 L HN 0.854 nan 8.230 nan 0.000 0.432 134 S N -1.527 114.136 115.700 -0.062 0.000 2.469 134 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 134 S C 1.488 176.075 174.600 -0.023 0.000 0.998 134 S CA 1.242 59.422 58.200 -0.033 0.000 0.957 134 S CB -0.615 62.566 63.200 -0.032 0.000 0.764 134 S HN 0.729 nan 8.310 nan 0.000 0.514 135 E N 1.422 121.603 120.200 -0.031 0.000 2.498 135 E HA 0.153 4.502 4.350 -0.000 0.000 0.203 135 E C 0.664 177.267 176.600 0.004 0.000 1.013 135 E CA 0.095 56.487 56.400 -0.013 0.000 0.927 135 E CB 0.647 30.335 29.700 -0.019 0.000 1.012 135 E HN 0.680 nan 8.360 nan 0.000 0.482 136 S N -0.929 114.775 115.700 0.008 0.000 2.671 136 S HA 0.301 4.771 4.470 -0.000 0.000 0.272 136 S C 1.490 176.110 174.600 0.034 0.000 1.174 136 S CA -0.208 58.007 58.200 0.025 0.000 1.004 136 S CB 1.149 64.368 63.200 0.031 0.000 1.077 136 S HN 0.070 nan 8.310 nan 0.000 0.553 137 G N -0.117 108.710 108.800 0.045 0.000 2.498 137 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 137 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 137 G C 1.122 176.069 174.900 0.078 0.000 1.119 137 G CA 0.325 45.458 45.100 0.055 0.000 0.766 137 G HN 0.530 nan 8.290 nan 0.000 0.552 138 M N 0.953 120.598 119.600 0.075 0.000 2.557 138 M HA 0.028 4.508 4.480 -0.000 0.000 0.259 138 M C 2.447 178.799 176.300 0.086 0.000 1.086 138 M CA 0.885 56.239 55.300 0.090 0.000 1.096 138 M CB -0.359 32.265 32.600 0.040 0.000 1.424 138 M HN 0.522 nan 8.290 nan 0.000 0.488 139 K N -0.412 120.024 120.400 0.059 0.000 2.155 139 K HA -0.095 4.224 4.320 -0.000 0.000 0.203 139 K C 0.856 177.492 176.600 0.060 0.000 1.052 139 K CA 1.479 57.794 56.287 0.047 0.000 0.948 139 K CB -0.428 32.089 32.500 0.027 0.000 0.728 139 K HN 0.373 nan 8.250 nan 0.000 0.448 140 N N 0.521 119.260 118.700 0.066 0.000 2.322 140 N HA -0.017 4.723 4.740 -0.000 0.000 0.194 140 N C -0.421 175.127 175.510 0.063 0.000 1.126 140 N CA -0.276 52.805 53.050 0.052 0.000 0.845 140 N CB 0.094 38.600 38.487 0.030 0.000 0.976 140 N HN 0.222 nan 8.380 nan 0.000 0.475 141 H N 2.687 121.765 119.070 0.013 0.000 3.034 141 H HA -0.005 4.551 4.556 -0.001 0.000 0.324 141 H C -1.303 174.031 175.328 0.011 0.000 1.015 141 H CA -0.701 55.355 56.048 0.014 0.000 1.429 141 H CB 1.237 31.009 29.762 0.015 0.000 1.429 141 H HN 0.172 nan 8.280 nan 0.000 0.585 142 P HA -0.074 nan 4.420 nan 0.000 0.223 142 P C 1.151 178.447 177.300 -0.008 0.000 1.151 142 P CA 1.092 64.111 63.100 -0.135 0.000 0.787 142 P CB 0.615 32.196 31.700 -0.197 0.000 0.788 143 I N -0.976 119.678 120.570 0.140 0.000 3.812 143 I HA 0.053 4.223 4.170 -0.000 0.000 0.292 143 I C 0.525 176.772 176.117 0.217 0.000 1.206 143 I CA 0.871 62.289 61.300 0.196 0.000 1.370 143 I CB 0.023 38.145 38.000 0.203 0.000 1.328 143 I HN -0.097 nan 8.210 nan 0.000 0.453 144 T N 0.745 115.514 114.554 0.359 0.000 3.327 144 T HA 0.383 4.733 4.350 -0.000 0.000 0.373 144 T C -2.710 172.011 174.700 0.035 0.000 1.589 144 T CA -1.919 60.211 62.100 0.049 0.000 1.497 144 T CB 0.437 69.219 68.868 -0.143 0.000 1.032 144 T HN -0.098 nan 8.240 nan 0.000 0.640 145 P HA 0.274 nan 4.420 nan 0.000 0.276 145 P C -0.552 176.769 177.300 0.035 0.000 1.243 145 P CA -0.381 62.773 63.100 0.090 0.000 0.768 145 P CB 0.759 32.505 31.700 0.076 0.000 0.856 146 M N 4.560 124.175 119.600 0.026 0.000 2.080 146 M HA 0.104 4.584 4.480 -0.000 0.000 0.350 146 M C 0.957 177.265 176.300 0.013 0.000 1.143 146 M CA -0.720 54.588 55.300 0.012 0.000 1.064 146 M CB 0.765 33.368 32.600 0.005 0.000 1.429 146 M HN 0.201 nan 8.290 nan 0.000 0.418 147 V N -1.419 118.501 119.914 0.011 0.000 3.621 147 V HA 0.330 4.450 4.120 -0.000 0.000 0.285 147 V C -0.031 176.064 176.094 0.002 0.000 1.346 147 V CA 0.167 62.471 62.300 0.007 0.000 1.104 147 V CB 0.187 32.016 31.823 0.011 0.000 0.913 147 V HN 0.662 nan 8.190 nan 0.000 0.432 148 D N 0.192 120.591 120.400 -0.002 0.000 2.757 148 D HA 0.702 5.342 4.640 -0.000 0.000 0.249 148 D C 0.568 176.854 176.300 -0.022 0.000 1.168 148 D CA 0.206 54.203 54.000 -0.005 0.000 0.870 148 D CB 2.390 43.185 40.800 -0.009 0.000 1.411 148 D HN 0.090 nan 8.370 nan 0.000 0.525 149 A N 3.895 126.708 122.820 -0.012 0.000 2.238 149 A HA 0.028 4.348 4.320 -0.000 0.000 0.210 149 A C 1.008 178.546 177.584 -0.078 0.000 1.179 149 A CA -0.136 51.877 52.037 -0.040 0.000 0.827 149 A CB -0.203 18.751 19.000 -0.077 0.000 0.856 149 A HN 0.519 nan 8.150 nan 0.000 0.488 150 N N 1.389 120.002 118.700 -0.145 0.000 2.402 150 N HA 0.170 4.910 4.740 -0.000 0.000 0.252 150 N C 0.614 175.923 175.510 -0.335 0.000 1.118 150 N CA -0.105 52.683 53.050 -0.435 0.000 0.945 150 N CB 0.606 38.771 38.487 -0.536 0.000 1.147 150 N HN 0.351 nan 8.380 nan 0.000 0.495 151 L N 3.203 124.197 121.223 -0.382 0.000 2.261 151 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 151 L C 1.930 178.584 176.870 -0.359 0.000 1.114 151 L CA 1.106 55.667 54.840 -0.464 0.000 0.777 151 L CB -0.115 41.609 42.059 -0.558 0.000 0.910 151 L HN 0.575 nan 8.230 nan 0.000 0.440 152 M N -1.453 117.977 119.600 -0.284 0.000 2.388 152 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 152 M C 2.231 178.459 176.300 -0.120 0.000 1.088 152 M CA 1.338 56.527 55.300 -0.185 0.000 1.134 152 M CB -0.103 32.387 32.600 -0.184 0.000 1.384 152 M HN 0.004 nan 8.290 nan 0.000 0.447 153 R N -0.130 120.286 120.500 -0.139 0.000 2.127 153 R HA 0.092 4.432 4.340 -0.000 0.000 0.217 153 R C 2.020 178.292 176.300 -0.046 0.000 1.074 153 R CA 0.956 57.010 56.100 -0.077 0.000 0.991 153 R CB -0.326 29.926 30.300 -0.080 0.000 0.895 153 R HN 0.355 nan 8.270 nan 0.000 0.450 154 L N 0.017 121.203 121.223 -0.061 0.000 2.056 154 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 154 L C 2.524 179.435 176.870 0.067 0.000 1.078 154 L CA 0.985 55.837 54.840 0.019 0.000 0.749 154 L CB -0.299 41.798 42.059 0.062 0.000 0.901 154 L HN 0.164 nan 8.230 nan 0.000 0.433 155 M N 0.172 119.794 119.600 0.037 0.000 2.156 155 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 155 M C 1.607 177.900 176.300 -0.013 0.000 1.067 155 M CA 1.737 57.045 55.300 0.014 0.000 1.131 155 M CB -0.371 32.187 32.600 -0.070 0.000 1.368 155 M HN 0.042 nan 8.290 nan 0.000 0.416 156 D N 0.275 120.687 120.400 0.019 0.000 2.123 156 D HA -0.109 4.530 4.640 -0.000 0.000 0.196 156 D C 1.986 178.312 176.300 0.044 0.000 0.992 156 D CA 1.784 55.821 54.000 0.062 0.000 0.833 156 D CB -0.405 40.431 40.800 0.061 0.000 0.954 156 D HN 0.490 nan 8.370 nan 0.000 0.455 157 A N 0.711 123.544 122.820 0.022 0.000 1.940 157 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 157 A C 1.910 179.499 177.584 0.008 0.000 1.176 157 A CA 1.869 53.915 52.037 0.015 0.000 0.631 157 A CB -0.525 18.479 19.000 0.007 0.000 0.814 157 A HN 0.444 nan 8.150 nan 0.000 0.446 158 Q N -1.181 118.616 119.800 -0.005 0.000 2.282 158 Q HA 0.591 4.930 4.340 -0.000 0.000 0.206 158 Q C 0.672 176.662 176.000 -0.017 0.000 0.878 158 Q CA 0.269 56.059 55.803 -0.021 0.000 0.944 158 Q CB 0.054 28.760 28.738 -0.054 0.000 1.100 158 Q HN 0.510 nan 8.270 nan 0.000 0.509 159 A N 1.023 123.845 122.820 0.004 0.000 2.261 159 A HA 0.436 4.756 4.320 -0.000 0.000 0.323 159 A C 0.529 178.183 177.584 0.117 0.000 1.107 159 A CA -0.685 51.382 52.037 0.049 0.000 0.883 159 A CB 0.963 19.975 19.000 0.020 0.000 1.251 159 A HN -0.052 nan 8.150 nan 0.000 0.502 160 K N 0.063 120.567 120.400 0.173 0.000 2.284 160 K HA 0.121 4.441 4.320 -0.000 0.000 0.198 160 K C 1.049 177.736 176.600 0.145 0.000 1.048 160 K CA 1.028 57.393 56.287 0.130 0.000 0.987 160 K CB 0.100 32.661 32.500 0.101 0.000 0.800 160 K HN 0.730 nan 8.250 nan 0.000 0.486 161 G N 0.994 109.944 108.800 0.251 0.000 2.753 161 G HA2 0.380 4.340 3.960 -0.000 0.000 0.285 161 G HA3 0.380 4.340 3.960 -0.000 0.000 0.285 161 G C -0.729 174.330 174.900 0.265 0.000 1.344 161 G CA -0.391 44.789 45.100 0.133 0.000 1.050 161 G HN -0.165 nan 8.290 nan 0.000 0.532 162 K N 0.257 120.763 120.400 0.176 0.000 2.207 162 K HA 0.504 4.824 4.320 -0.000 0.000 0.255 162 K C -0.529 176.321 176.600 0.417 0.000 0.941 162 K CA -0.410 56.066 56.287 0.316 0.000 0.825 162 K CB 1.770 34.453 32.500 0.306 0.000 1.119 162 K HN 0.441 nan 8.250 nan 0.000 0.430 163 T N 0.825 115.588 114.554 0.350 0.000 2.837 163 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 163 T C 0.481 175.034 174.700 -0.245 0.000 0.984 163 T CA -0.634 61.579 62.100 0.189 0.000 1.049 163 T CB 1.572 70.510 68.868 0.117 0.000 0.947 163 T HN 0.652 nan 8.240 nan 0.000 0.472 164 G N 1.014 109.561 108.800 -0.420 0.000 2.938 164 G HA2 0.748 4.708 3.960 -0.000 0.000 0.258 164 G HA3 0.748 4.708 3.960 -0.000 0.000 0.258 164 G C -1.569 173.154 174.900 -0.294 0.000 1.356 164 G CA -0.669 43.975 45.100 -0.760 0.000 1.052 164 G HN 0.676 nan 8.290 nan 0.000 0.550 165 L N -0.987 120.107 121.223 -0.214 0.000 2.482 165 L HA 0.654 4.993 4.340 -0.000 0.000 0.263 165 L C -1.147 175.705 176.870 -0.030 0.000 0.957 165 L CA -0.614 54.165 54.840 -0.101 0.000 0.836 165 L CB 2.468 44.448 42.059 -0.132 0.000 1.324 165 L HN 0.294 nan 8.230 nan 0.000 0.406 166 V N 5.193 125.109 119.914 0.004 0.000 2.239 166 V HA 0.659 4.779 4.120 -0.000 0.000 0.267 166 V C 0.727 176.805 176.094 -0.026 0.000 1.056 166 V CA -0.251 62.047 62.300 -0.004 0.000 0.830 166 V CB 0.703 32.530 31.823 0.007 0.000 1.090 166 V HN 0.966 nan 8.190 nan 0.000 0.459 167 A N 2.828 125.627 122.820 -0.036 0.000 2.520 167 A HA 0.190 4.510 4.320 -0.000 0.000 0.235 167 A C 1.013 178.613 177.584 0.028 0.000 1.065 167 A CA 0.229 52.249 52.037 -0.028 0.000 0.764 167 A CB -0.046 18.928 19.000 -0.043 0.000 1.002 167 A HN 0.890 nan 8.150 nan 0.000 0.502 168 Y N 2.561 122.840 120.300 -0.035 0.000 2.062 168 Y HA -0.318 4.233 4.550 0.000 0.000 0.276 168 Y C 2.362 178.284 175.900 0.036 0.000 1.189 168 Y CA 3.181 61.312 58.100 0.052 0.000 1.130 168 Y CB -0.617 37.982 38.460 0.230 0.000 0.959 168 Y HN 0.711 nan 8.280 nan 0.000 0.499 169 A N 0.119 123.015 122.820 0.127 0.000 1.958 169 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 169 A C 1.983 179.500 177.584 -0.111 0.000 1.178 169 A CA 2.312 54.354 52.037 0.010 0.000 0.642 169 A CB -0.886 18.180 19.000 0.110 0.000 0.816 169 A HN 0.689 nan 8.150 nan 0.000 0.453 170 D N -0.620 119.724 120.400 -0.093 0.000 2.162 170 D HA -0.032 4.607 4.640 -0.000 0.000 0.205 170 D C 2.141 178.347 176.300 -0.158 0.000 0.964 170 D CA 1.302 55.237 54.000 -0.109 0.000 0.847 170 D CB -0.312 40.435 40.800 -0.088 0.000 0.988 170 D HN 0.239 nan 8.370 nan 0.000 0.480 171 V N 2.887 122.692 119.914 -0.182 0.000 2.332 171 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 171 V C 2.576 178.532 176.094 -0.229 0.000 1.055 171 V CA 1.470 63.653 62.300 -0.196 0.000 1.038 171 V CB -0.775 30.949 31.823 -0.166 0.000 0.651 171 V HN 0.311 nan 8.190 nan 0.000 0.450 172 I N -2.222 118.148 120.570 -0.333 0.000 3.176 172 I HA -0.101 4.069 4.170 -0.000 0.000 0.275 172 I C 2.075 178.084 176.117 -0.180 0.000 1.298 172 I CA 1.408 62.529 61.300 -0.297 0.000 1.445 172 I CB -0.595 37.149 38.000 -0.428 0.000 1.075 172 I HN 0.184 nan 8.210 nan 0.000 0.482 173 K N 1.838 122.145 120.400 -0.155 0.000 2.366 173 K HA 0.301 4.620 4.320 -0.000 0.000 0.198 173 K C 0.816 177.362 176.600 -0.090 0.000 1.044 173 K CA 0.616 56.840 56.287 -0.106 0.000 0.973 173 K CB 0.078 32.524 32.500 -0.091 0.000 0.767 173 K HN 0.650 nan 8.250 nan 0.000 0.475 174 G N -0.679 108.059 108.800 -0.103 0.000 2.357 174 G HA2 0.032 3.992 3.960 -0.000 0.000 0.643 174 G HA3 0.032 3.992 3.960 -0.000 0.000 0.643 174 G C 0.235 175.082 174.900 -0.089 0.000 1.358 174 G CA -0.489 44.562 45.100 -0.081 0.000 0.986 174 G HN -0.007 nan 8.290 nan 0.000 0.620 175 A N -0.001 122.781 122.820 -0.064 0.000 1.933 175 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 175 A C 2.774 180.321 177.584 -0.062 0.000 1.175 175 A CA 3.155 55.158 52.037 -0.058 0.000 0.628 175 A CB -0.785 18.208 19.000 -0.012 0.000 0.814 175 A HN 1.856 nan 8.150 nan 0.000 0.444 176 S N -0.794 114.880 115.700 -0.043 0.000 2.356 176 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 176 S C 2.266 176.827 174.600 -0.066 0.000 1.032 176 S CA 1.856 60.035 58.200 -0.034 0.000 1.005 176 S CB -0.337 62.850 63.200 -0.022 0.000 0.867 176 S HN 0.589 nan 8.310 nan 0.000 0.449 177 R N 1.165 121.614 120.500 -0.084 0.000 2.091 177 R HA -0.002 4.338 4.340 -0.000 0.000 0.238 177 R C 1.991 178.191 176.300 -0.167 0.000 1.136 177 R CA 1.977 58.016 56.100 -0.103 0.000 0.959 177 R CB -1.271 28.971 30.300 -0.096 0.000 0.856 177 R HN 0.351 nan 8.270 nan 0.000 0.437 178 V N 1.180 120.954 119.914 -0.233 0.000 2.392 178 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 178 V C 2.303 177.993 176.094 -0.673 0.000 1.059 178 V CA 2.203 64.241 62.300 -0.437 0.000 1.051 178 V CB -0.574 30.984 31.823 -0.441 0.000 0.658 178 V HN 0.455 nan 8.190 nan 0.000 0.455 179 Q N -0.410 119.169 119.800 -0.368 0.000 2.167 179 Q HA -0.221 4.118 4.340 -0.000 0.000 0.202 179 Q C 2.238 178.207 176.000 -0.052 0.000 0.970 179 Q CA 1.526 57.248 55.803 -0.135 0.000 0.855 179 Q CB -0.160 28.620 28.738 0.071 0.000 0.911 179 Q HN 0.716 nan 8.270 nan 0.000 0.438 180 E N -0.070 120.079 120.200 -0.085 0.000 2.153 180 E HA -0.165 4.184 4.350 -0.000 0.000 0.194 180 E C 2.039 178.616 176.600 -0.039 0.000 0.988 180 E CA 1.126 57.501 56.400 -0.043 0.000 0.811 180 E CB -0.032 29.640 29.700 -0.046 0.000 0.746 180 E HN 0.347 nan 8.360 nan 0.000 0.466 181 C N 0.340 119.580 119.300 -0.100 0.000 2.457 181 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 181 C C 2.256 177.299 174.990 0.090 0.000 1.309 181 C CA -0.060 58.931 59.018 -0.045 0.000 1.735 181 C CB -0.884 26.790 27.740 -0.110 0.000 1.992 181 C HN 0.333 nan 8.230 nan 0.000 0.493 182 F N 2.222 122.206 119.950 0.056 0.000 2.095 182 F HA -0.122 4.405 4.527 -0.001 0.000 0.298 182 F C 2.600 178.255 175.800 -0.241 0.000 1.104 182 F CA 1.266 59.271 58.000 0.008 0.000 1.232 182 F CB -1.585 37.505 39.000 0.151 0.000 0.987 182 F HN 0.192 nan 8.300 nan 0.000 0.475 183 A N -0.431 122.426 122.820 0.062 0.000 1.902 183 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 183 A C 2.255 179.812 177.584 -0.044 0.000 1.181 183 A CA 1.845 53.855 52.037 -0.045 0.000 0.623 183 A CB -0.961 18.035 19.000 -0.008 0.000 0.818 183 A HN 0.449 nan 8.150 nan 0.000 0.443 184 E N -0.225 119.979 120.200 0.006 0.000 2.110 184 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 184 E C 1.906 178.547 176.600 0.067 0.000 0.988 184 E CA 1.063 57.479 56.400 0.026 0.000 0.804 184 E CB -0.184 29.538 29.700 0.037 0.000 0.745 184 E HN 0.645 nan 8.360 nan 0.000 0.458 185 L N 0.469 121.760 121.223 0.115 0.000 2.156 185 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 185 L C 2.580 179.547 176.870 0.163 0.000 1.095 185 L CA 0.941 55.943 54.840 0.270 0.000 0.770 185 L CB -0.255 42.022 42.059 0.364 0.000 0.914 185 L HN 0.040 nan 8.230 nan 0.000 0.439 186 K N 0.273 120.611 120.400 -0.104 0.000 2.057 186 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 186 K C 2.211 178.759 176.600 -0.087 0.000 1.049 186 K CA 1.371 57.548 56.287 -0.184 0.000 0.931 186 K CB -0.213 32.073 32.500 -0.358 0.000 0.714 186 K HN 0.261 nan 8.250 nan 0.000 0.440 187 A N 1.437 124.216 122.820 -0.068 0.000 2.015 187 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 187 A C 1.713 179.256 177.584 -0.068 0.000 1.163 187 A CA 1.148 53.150 52.037 -0.058 0.000 0.646 187 A CB -0.266 18.710 19.000 -0.040 0.000 0.806 187 A HN 0.333 nan 8.150 nan 0.000 0.448 188 Q N -1.317 118.445 119.800 -0.064 0.000 2.415 188 Q HA 0.249 4.589 4.340 -0.000 0.000 0.206 188 Q C 1.033 176.812 176.000 -0.368 0.000 0.946 188 Q CA 0.299 56.001 55.803 -0.169 0.000 0.951 188 Q CB -0.014 28.667 28.738 -0.095 0.000 1.026 188 Q HN 0.850 nan 8.270 nan 0.000 0.510 189 G N 0.369 109.035 108.800 -0.224 0.000 2.143 189 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.249 189 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.249 189 G C -0.463 174.322 174.900 -0.191 0.000 0.981 189 G CA -0.245 44.726 45.100 -0.216 0.000 0.665 189 G HN 0.309 nan 8.290 nan 0.000 0.528 190 Y N 0.023 120.340 120.300 0.029 0.000 2.393 190 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 190 Y C 1.610 177.549 175.900 0.064 0.000 1.029 190 Y CA -0.421 57.713 58.100 0.056 0.000 1.239 190 Y CB 0.949 39.498 38.460 0.147 0.000 1.170 190 Y HN 0.149 nan 8.280 nan 0.000 0.515 191 R N 2.188 122.650 120.500 -0.063 0.000 2.200 191 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 191 R C -0.742 175.157 176.300 -0.667 0.000 1.033 191 R CA 0.822 56.663 56.100 -0.431 0.000 1.000 191 R CB 0.320 30.090 30.300 -0.884 0.000 0.906 191 R HN 0.696 nan 8.270 nan 0.000 0.462 192 Y N -1.922 118.382 120.300 0.006 0.000 2.790 192 Y HA 0.734 5.284 4.550 -0.000 0.000 0.323 192 Y C -0.709 175.055 175.900 -0.227 0.000 1.230 192 Y CA -1.469 56.461 58.100 -0.283 0.000 1.121 192 Y CB 1.531 39.911 38.460 -0.133 0.000 1.328 192 Y HN -0.167 nan 8.280 nan 0.000 0.514 193 A N 0.388 123.152 122.820 -0.094 0.000 2.480 193 A HA 0.602 4.921 4.320 -0.000 0.000 0.289 193 A C -1.842 175.741 177.584 -0.000 0.000 1.044 193 A CA -0.562 51.482 52.037 0.012 0.000 0.761 193 A CB 0.568 19.699 19.000 0.219 0.000 1.289 193 A HN 0.471 nan 8.150 nan 0.000 0.401 194 V N 2.331 122.227 119.914 -0.030 0.000 2.649 194 V HA 0.474 4.594 4.120 -0.000 0.000 0.292 194 V C 0.031 176.120 176.094 -0.008 0.000 1.055 194 V CA -0.154 62.109 62.300 -0.061 0.000 1.023 194 V CB 1.518 33.256 31.823 -0.141 0.000 0.992 194 V HN 0.680 nan 8.190 nan 0.000 0.480 195 V N 3.533 123.449 119.914 0.002 0.000 2.540 195 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 195 V C -0.457 175.647 176.094 0.016 0.000 1.035 195 V CA -0.974 61.342 62.300 0.026 0.000 0.873 195 V CB 1.970 33.829 31.823 0.059 0.000 0.992 195 V HN 0.812 nan 8.190 nan 0.000 0.428 196 D N 2.930 123.349 120.400 0.033 0.000 2.362 196 D HA 0.640 5.280 4.640 -0.000 0.000 0.242 196 D C 0.144 176.507 176.300 0.105 0.000 1.132 196 D CA 0.517 54.572 54.000 0.092 0.000 0.907 196 D CB 1.487 42.383 40.800 0.160 0.000 1.195 196 D HN 0.953 nan 8.370 nan 0.000 0.429 197 A N 0.878 123.782 122.820 0.139 0.000 2.475 197 A HA 0.349 4.669 4.320 -0.000 0.000 0.300 197 A C 0.057 177.700 177.584 0.099 0.000 1.089 197 A CA -0.643 51.452 52.037 0.098 0.000 0.948 197 A CB -0.038 18.971 19.000 0.015 0.000 1.508 197 A HN 0.375 nan 8.150 nan 0.000 0.385 198 V N -1.839 118.150 119.914 0.125 0.000 3.578 198 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 198 V C 0.048 176.141 176.094 -0.001 0.000 1.376 198 V CA 1.097 63.405 62.300 0.014 0.000 1.083 198 V CB -0.270 31.486 31.823 -0.112 0.000 0.911 198 V HN 0.704 nan 8.190 nan 0.000 0.433 199 D N -1.013 119.408 120.400 0.035 0.000 2.753 199 D HA 0.359 4.999 4.640 -0.000 0.000 0.224 199 D C 0.550 176.827 176.300 -0.039 0.000 1.213 199 D CA -0.564 53.440 54.000 0.007 0.000 0.833 199 D CB 1.665 42.489 40.800 0.040 0.000 1.607 199 D HN -0.176 nan 8.370 nan 0.000 0.463 200 N N 0.296 118.960 118.700 -0.059 0.000 2.205 200 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 200 N C 1.554 176.892 175.510 -0.287 0.000 1.015 200 N CA 1.366 54.322 53.050 -0.157 0.000 0.862 200 N CB -0.159 38.306 38.487 -0.037 0.000 0.986 200 N HN 0.486 nan 8.380 nan 0.000 0.429 201 S N -0.372 115.237 115.700 -0.152 0.000 2.469 201 S HA -0.105 4.364 4.470 -0.000 0.000 0.238 201 S C 1.735 176.230 174.600 -0.175 0.000 0.998 201 S CA 0.703 58.814 58.200 -0.149 0.000 0.957 201 S CB -0.177 62.982 63.200 -0.068 0.000 0.764 201 S HN 0.208 nan 8.310 nan 0.000 0.514 202 Q N 0.907 120.613 119.800 -0.158 0.000 2.230 202 Q HA 0.272 4.611 4.340 -0.000 0.000 0.202 202 Q C 1.995 177.888 176.000 -0.178 0.000 0.963 202 Q CA 0.944 56.666 55.803 -0.134 0.000 0.866 202 Q CB -0.424 28.282 28.738 -0.054 0.000 0.931 202 Q HN 0.569 nan 8.270 nan 0.000 0.452 203 L N -0.228 120.811 121.223 -0.306 0.000 2.179 203 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 203 L C 2.267 178.907 176.870 -0.383 0.000 1.096 203 L CA 0.972 55.587 54.840 -0.376 0.000 0.779 203 L CB -0.254 41.456 42.059 -0.583 0.000 0.922 203 L HN 0.299 nan 8.230 nan 0.000 0.443 204 E N 0.253 120.168 120.200 -0.476 0.000 2.150 204 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 204 E C 2.188 178.759 176.600 -0.048 0.000 0.985 204 E CA 0.915 57.227 56.400 -0.148 0.000 0.814 204 E CB 0.266 29.927 29.700 -0.065 0.000 0.752 204 E HN 0.228 nan 8.360 nan 0.000 0.466 205 V N 1.041 120.900 119.914 -0.091 0.000 2.307 205 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 205 V C 2.355 178.424 176.094 -0.041 0.000 1.045 205 V CA 1.380 63.643 62.300 -0.063 0.000 1.024 205 V CB -0.406 31.361 31.823 -0.094 0.000 0.651 205 V HN 0.336 nan 8.190 nan 0.000 0.449 206 L N 0.841 122.032 121.223 -0.052 0.000 2.083 206 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 206 L C 2.448 179.323 176.870 0.007 0.000 1.083 206 L CA 2.271 57.102 54.840 -0.014 0.000 0.752 206 L CB -0.974 41.071 42.059 -0.022 0.000 0.899 206 L HN 0.240 nan 8.230 nan 0.000 0.433 207 A N -0.864 121.970 122.820 0.023 0.000 1.908 207 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 207 A C 2.350 179.972 177.584 0.064 0.000 1.181 207 A CA 1.966 54.044 52.037 0.068 0.000 0.627 207 A CB -0.698 18.387 19.000 0.141 0.000 0.818 207 A HN 0.625 nan 8.150 nan 0.000 0.445 208 E N -0.299 119.936 120.200 0.059 0.000 2.072 208 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 208 E C 2.110 178.762 176.600 0.086 0.000 0.982 208 E CA 0.868 57.308 56.400 0.066 0.000 0.803 208 E CB -0.257 29.473 29.700 0.049 0.000 0.755 208 E HN 0.515 nan 8.360 nan 0.000 0.453 209 A N 0.842 123.711 122.820 0.081 0.000 2.019 209 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 209 A C 2.156 179.885 177.584 0.241 0.000 1.164 209 A CA 1.571 53.704 52.037 0.160 0.000 0.644 209 A CB -0.472 18.595 19.000 0.112 0.000 0.805 209 A HN 0.329 nan 8.150 nan 0.000 0.449 210 V N -3.997 115.939 119.914 0.036 0.000 3.444 210 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 210 V C 1.864 178.042 176.094 0.140 0.000 1.371 210 V CA 0.485 62.658 62.300 -0.212 0.000 1.141 210 V CB -0.922 30.517 31.823 -0.641 0.000 1.037 210 V HN 0.460 nan 8.190 nan 0.000 0.433 211 A N 0.951 123.871 122.820 0.168 0.000 2.009 211 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 211 A C 1.599 179.301 177.584 0.196 0.000 1.175 211 A CA 2.417 54.550 52.037 0.160 0.000 0.651 211 A CB -0.465 18.613 19.000 0.129 0.000 0.815 211 A HN 0.640 nan 8.150 nan 0.000 0.459 212 D N -1.942 118.625 120.400 0.279 0.000 2.559 212 D HA 0.267 4.907 4.640 -0.000 0.000 0.234 212 D C -0.858 175.598 176.300 0.260 0.000 1.226 212 D CA -0.263 53.871 54.000 0.224 0.000 0.830 212 D CB -0.010 40.882 40.800 0.155 0.000 1.028 212 D HN 0.265 nan 8.370 nan 0.000 0.492 213 F N 1.526 121.520 119.950 0.074 0.000 2.427 213 F HA 0.158 4.685 4.527 -0.000 0.000 0.352 213 F C 1.845 177.700 175.800 0.091 0.000 1.100 213 F CA -0.447 57.593 58.000 0.067 0.000 1.191 213 F CB 1.339 40.357 39.000 0.030 0.000 1.128 213 F HN -0.363 nan 8.300 nan 0.000 0.533 214 K N 2.159 122.674 120.400 0.191 0.000 2.167 214 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 214 K C -0.094 176.706 176.600 0.333 0.000 1.052 214 K CA 0.701 57.135 56.287 0.244 0.000 0.956 214 K CB 0.009 32.625 32.500 0.193 0.000 0.735 214 K HN 0.435 nan 8.250 nan 0.000 0.451 215 L N -0.030 121.358 121.223 0.277 0.000 2.431 215 L HA 0.358 4.698 4.340 -0.000 0.000 0.266 215 L C -1.335 175.660 176.870 0.208 0.000 0.978 215 L CA -1.004 53.986 54.840 0.249 0.000 0.822 215 L CB 2.299 44.459 42.059 0.169 0.000 1.310 215 L HN -0.090 nan 8.230 nan 0.000 0.409 216 V N 0.489 120.430 119.914 0.046 0.000 2.971 216 V HA 0.962 5.082 4.120 -0.000 0.000 0.309 216 V C -0.494 175.360 176.094 -0.400 0.000 1.130 216 V CA 0.017 62.210 62.300 -0.180 0.000 0.964 216 V CB 1.539 33.187 31.823 -0.291 0.000 1.029 216 V HN 0.986 nan 8.190 nan 0.000 0.427 217 T N -0.230 114.095 114.554 -0.382 0.000 2.907 217 T HA 1.025 5.374 4.350 -0.000 0.000 0.292 217 T C 0.031 174.402 174.700 -0.548 0.000 1.043 217 T CA 0.015 61.851 62.100 -0.440 0.000 1.003 217 T CB 1.639 70.502 68.868 -0.008 0.000 1.084 217 T HN 2.475 nan 8.240 nan 0.000 0.483 218 G N -0.045 108.206 108.800 -0.915 0.000 2.344 218 G HA2 0.549 4.509 3.960 -0.000 0.000 0.282 218 G HA3 0.549 4.509 3.960 -0.000 0.000 0.282 218 G C -0.160 174.370 174.900 -0.616 0.000 1.281 218 G CA -0.124 44.600 45.100 -0.626 0.000 0.877 218 G HN 1.110 nan 8.290 nan 0.000 0.494 219 G N -1.018 107.679 108.800 -0.172 0.000 3.022 219 G HA2 0.459 4.419 3.960 -0.000 0.000 0.157 219 G HA3 0.459 4.419 3.960 -0.000 0.000 0.157 219 G C 1.190 176.048 174.900 -0.070 0.000 1.468 219 G CA 1.169 46.215 45.100 -0.090 0.000 1.058 219 G HN 1.147 nan 8.290 nan 0.000 0.581 220 S N -0.250 115.380 115.700 -0.117 0.000 2.503 220 S HA 0.099 4.569 4.470 -0.000 0.000 0.217 220 S C 2.257 176.602 174.600 -0.424 0.000 0.999 220 S CA 0.700 58.749 58.200 -0.252 0.000 0.914 220 S CB 0.242 63.338 63.200 -0.174 0.000 0.782 220 S HN 0.692 nan 8.310 nan 0.000 0.520 221 G N 2.377 111.018 108.800 -0.265 0.000 2.480 221 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 221 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 221 G C 1.345 176.245 174.900 0.000 0.000 1.200 221 G CA 0.893 45.887 45.100 -0.177 0.000 0.782 221 G HN 0.435 nan 8.290 nan 0.000 0.554 222 L N 1.631 122.888 121.223 0.056 0.000 2.093 222 L HA 0.198 4.538 4.340 -0.000 0.000 0.208 222 L C 2.779 179.760 176.870 0.185 0.000 1.085 222 L CA 2.171 57.101 54.840 0.149 0.000 0.755 222 L CB -0.949 41.196 42.059 0.143 0.000 0.904 222 L HN 0.182 nan 8.230 nan 0.000 0.435 223 G N -0.979 107.855 108.800 0.057 0.000 2.418 223 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 223 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 223 G C 1.609 176.432 174.900 -0.128 0.000 1.158 223 G CA 0.751 45.722 45.100 -0.215 0.000 0.771 223 G HN 0.605 nan 8.290 nan 0.000 0.545 224 A N -0.194 122.520 122.820 -0.176 0.000 1.933 224 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 224 A C 2.216 179.666 177.584 -0.224 0.000 1.175 224 A CA 1.424 53.346 52.037 -0.191 0.000 0.628 224 A CB -0.543 18.219 19.000 -0.397 0.000 0.814 224 A HN 0.430 nan 8.150 nan 0.000 0.444 225 Y N -0.795 119.466 120.300 -0.065 0.000 2.337 225 Y HA -0.024 4.525 4.550 -0.001 0.000 0.293 225 Y C 2.512 178.413 175.900 0.002 0.000 1.123 225 Y CA 1.443 59.528 58.100 -0.024 0.000 1.201 225 Y CB -0.254 38.190 38.460 -0.028 0.000 1.011 225 Y HN 0.212 nan 8.280 nan 0.000 0.545 226 M N -1.097 118.575 119.600 0.119 0.000 2.175 226 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 226 M C 2.473 178.800 176.300 0.045 0.000 1.063 226 M CA 1.512 56.870 55.300 0.097 0.000 1.119 226 M CB -0.351 32.326 32.600 0.128 0.000 1.377 226 M HN 0.295 nan 8.290 nan 0.000 0.415 227 A N 0.581 123.403 122.820 0.003 0.000 1.873 227 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 227 A C 2.386 179.957 177.584 -0.022 0.000 1.186 227 A CA 1.865 53.894 52.037 -0.014 0.000 0.616 227 A CB -1.021 17.960 19.000 -0.032 0.000 0.823 227 A HN 0.472 nan 8.150 nan 0.000 0.442 228 A N -0.519 122.264 122.820 -0.061 0.000 1.978 228 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 228 A C 2.259 179.836 177.584 -0.012 0.000 1.170 228 A CA 1.831 53.827 52.037 -0.068 0.000 0.636 228 A CB -0.480 18.417 19.000 -0.170 0.000 0.810 228 A HN 0.572 nan 8.150 nan 0.000 0.448 229 R N -0.472 120.039 120.500 0.019 0.000 2.055 229 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 229 R C 2.035 178.355 176.300 0.033 0.000 1.135 229 R CA 1.300 57.425 56.100 0.042 0.000 0.959 229 R CB -0.413 29.927 30.300 0.067 0.000 0.854 229 R HN 0.489 nan 8.270 nan 0.000 0.431 230 L N 0.979 122.221 121.223 0.032 0.000 2.079 230 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 230 L C 2.570 179.452 176.870 0.021 0.000 1.081 230 L CA 1.794 56.651 54.840 0.028 0.000 0.752 230 L CB -0.417 41.658 42.059 0.027 0.000 0.896 230 L HN 0.373 nan 8.230 nan 0.000 0.433 231 S N -0.674 115.035 115.700 0.014 0.000 2.496 231 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 231 S C 1.387 175.994 174.600 0.012 0.000 0.996 231 S CA 0.353 58.560 58.200 0.012 0.000 0.927 231 S CB 0.173 63.376 63.200 0.006 0.000 0.774 231 S HN 0.532 nan 8.310 nan 0.000 0.524 232 G N 0.610 109.418 108.800 0.014 0.000 2.370 232 G HA2 0.260 4.219 3.960 -0.000 0.000 0.268 232 G HA3 0.260 4.219 3.960 -0.000 0.000 0.268 232 G C 0.897 175.803 174.900 0.011 0.000 1.122 232 G CA 0.139 45.248 45.100 0.015 0.000 0.963 232 G HN 1.741 nan 8.290 nan 0.000 0.500 233 G N -1.080 107.723 108.800 0.005 0.000 2.168 233 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 233 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 233 G C 0.651 175.548 174.900 -0.004 0.000 0.997 233 G CA 1.186 46.286 45.100 -0.001 0.000 0.708 233 G HN 0.878 nan 8.290 nan 0.000 0.520 234 K N -0.322 120.076 120.400 -0.004 0.000 2.180 234 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 234 K C 0.696 177.290 176.600 -0.010 0.000 1.014 234 K CA 0.035 56.320 56.287 -0.002 0.000 0.913 234 K CB 0.546 33.048 32.500 0.004 0.000 1.008 234 K HN 0.093 nan 8.250 nan 0.000 0.490 235 K N -0.760 119.637 120.400 -0.005 0.000 2.312 235 K HA 0.353 4.673 4.320 -0.000 0.000 0.236 235 K C 0.860 177.455 176.600 -0.009 0.000 1.079 235 K CA -0.608 55.672 56.287 -0.010 0.000 0.900 235 K CB 1.234 33.730 32.500 -0.007 0.000 1.297 235 K HN 0.742 nan 8.250 nan 0.000 0.498 236 G N -0.116 108.675 108.800 -0.015 0.000 3.284 236 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.236 236 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.236 236 G C 0.862 175.758 174.900 -0.006 0.000 1.158 236 G CA 0.311 45.400 45.100 -0.018 0.000 0.774 236 G HN 0.606 nan 8.290 nan 0.000 0.545 237 T N -1.741 112.815 114.554 0.004 0.000 3.025 237 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 237 T C 1.549 176.261 174.700 0.021 0.000 1.126 237 T CA 0.726 62.834 62.100 0.015 0.000 1.105 237 T CB -0.008 68.870 68.868 0.016 0.000 0.884 237 T HN 0.120 nan 8.240 nan 0.000 0.522 238 N N 1.198 119.910 118.700 0.020 0.000 2.214 238 N HA 0.467 5.207 4.740 -0.000 0.000 0.214 238 N C 0.286 175.821 175.510 0.041 0.000 1.132 238 N CA -0.060 53.009 53.050 0.032 0.000 0.856 238 N CB 0.544 39.051 38.487 0.032 0.000 1.020 238 N HN 0.601 nan 8.380 nan 0.000 0.509 239 A N 0.732 123.562 122.820 0.018 0.000 2.366 239 A HA 0.378 4.698 4.320 -0.000 0.000 0.249 239 A C 0.218 177.819 177.584 0.028 0.000 1.084 239 A CA -0.494 51.535 52.037 -0.012 0.000 0.794 239 A CB -0.163 18.776 19.000 -0.101 0.000 1.034 239 A HN 0.264 nan 8.150 nan 0.000 0.491 240 F N 0.789 120.792 119.950 0.087 0.000 2.496 240 F HA 0.555 5.082 4.527 -0.000 0.000 0.344 240 F C 0.418 176.248 175.800 0.051 0.000 1.155 240 F CA -0.267 57.774 58.000 0.068 0.000 1.302 240 F CB -0.226 38.830 39.000 0.093 0.000 1.159 240 F HN 0.551 nan 8.300 nan 0.000 0.595 241 T N 0.613 115.345 114.554 0.298 0.000 2.924 241 T HA 0.601 4.951 4.350 -0.000 0.000 0.291 241 T C -2.987 171.463 174.700 -0.417 0.000 1.045 241 T CA -2.337 59.746 62.100 -0.029 0.000 1.015 241 T CB 1.561 70.399 68.868 -0.050 0.000 1.103 241 T HN 0.426 nan 8.240 nan 0.000 0.496 242 P HA 0.198 nan 4.420 nan 0.000 0.268 242 P C 0.259 176.624 177.300 -1.559 0.000 1.204 242 P CA -0.173 61.596 63.100 -2.217 0.000 0.768 242 P CB 0.156 30.330 31.700 -2.543 0.000 0.842 243 T N 1.065 114.819 114.554 -1.334 0.000 2.907 243 T HA 0.199 4.549 4.350 -0.000 0.000 0.298 243 T C 0.306 174.683 174.700 -0.538 0.000 1.017 243 T CA -1.057 60.679 62.100 -0.607 0.000 1.118 243 T CB 0.227 68.919 68.868 -0.294 0.000 0.948 243 T HN 0.111 nan 8.240 nan 0.000 0.531 244 K N 2.107 122.361 120.400 -0.242 0.000 2.504 244 K HA 0.356 4.676 4.320 -0.000 0.000 0.278 244 K C 0.709 177.256 176.600 -0.089 0.000 1.025 244 K CA 0.576 56.819 56.287 -0.073 0.000 1.093 244 K CB -0.003 32.507 32.500 0.016 0.000 0.873 244 K HN 1.012 nan 8.250 nan 0.000 0.483 245 G N 1.850 110.624 108.800 -0.044 0.000 2.494 245 G HA2 0.258 4.218 3.960 -0.000 0.000 0.308 245 G HA3 0.258 4.218 3.960 -0.000 0.000 0.308 245 G C -1.494 173.421 174.900 0.024 0.000 1.263 245 G CA -0.832 44.254 45.100 -0.023 0.000 0.840 245 G HN 0.249 nan 8.290 nan 0.000 0.479 246 K N 1.225 121.638 120.400 0.021 0.000 2.312 246 K HA 0.614 4.934 4.320 -0.000 0.000 0.287 246 K C -0.108 176.502 176.600 0.015 0.000 1.062 246 K CA 0.104 56.412 56.287 0.034 0.000 0.934 246 K CB 1.038 33.563 32.500 0.043 0.000 1.027 246 K HN 0.456 nan 8.250 nan 0.000 0.478 247 T N 0.968 115.561 114.554 0.064 0.000 2.918 247 T HA 0.627 4.977 4.350 -0.000 0.000 0.286 247 T C -1.074 173.663 174.700 0.061 0.000 1.026 247 T CA -0.839 61.314 62.100 0.088 0.000 1.031 247 T CB 1.752 70.772 68.868 0.254 0.000 1.046 247 T HN 0.283 nan 8.240 nan 0.000 0.479 248 V N 2.124 122.062 119.914 0.040 0.000 2.777 248 V HA 0.583 4.702 4.120 -0.000 0.000 0.306 248 V C -1.391 174.789 176.094 0.144 0.000 1.112 248 V CA -0.622 61.726 62.300 0.080 0.000 0.917 248 V CB 2.002 33.824 31.823 -0.000 0.000 1.018 248 V HN 0.738 nan 8.190 nan 0.000 0.426 249 V N 7.856 127.866 119.914 0.159 0.000 2.370 249 V HA 0.504 4.624 4.120 -0.000 0.000 0.279 249 V C -0.140 175.998 176.094 0.074 0.000 1.029 249 V CA -0.359 61.974 62.300 0.055 0.000 0.870 249 V CB 1.389 33.123 31.823 -0.148 0.000 0.984 249 V HN 0.706 nan 8.190 nan 0.000 0.451 250 L N 4.686 125.914 121.223 0.009 0.000 2.384 250 L HA 0.443 4.783 4.340 -0.000 0.000 0.261 250 L C 0.114 176.780 176.870 -0.341 0.000 1.024 250 L CA 0.021 54.767 54.840 -0.156 0.000 0.899 250 L CB 1.276 43.181 42.059 -0.257 0.000 1.243 250 L HN 0.538 nan 8.230 nan 0.000 0.449 251 S N 0.853 116.489 115.700 -0.106 0.000 2.499 251 S HA 0.521 4.990 4.470 -0.000 0.000 0.279 251 S C 0.859 175.510 174.600 0.086 0.000 1.219 251 S CA -0.251 57.961 58.200 0.020 0.000 1.062 251 S CB 1.749 65.059 63.200 0.183 0.000 0.978 251 S HN 0.763 nan 8.310 nan 0.000 0.489 252 G N 1.301 110.122 108.800 0.034 0.000 2.695 252 G HA2 0.095 4.055 3.960 -0.000 0.000 0.205 252 G HA3 0.095 4.055 3.960 -0.000 0.000 0.205 252 G C 0.340 175.321 174.900 0.134 0.000 1.068 252 G CA -0.137 45.069 45.100 0.176 0.000 0.842 252 G HN 0.613 nan 8.290 nan 0.000 0.628 253 S N 0.047 115.790 115.700 0.073 0.000 2.533 253 S HA 0.190 4.660 4.470 -0.000 0.000 0.282 253 S C 0.948 175.593 174.600 0.076 0.000 1.304 253 S CA -0.371 57.855 58.200 0.044 0.000 1.063 253 S CB 0.289 63.479 63.200 -0.016 0.000 0.881 253 S HN 0.290 nan 8.310 nan 0.000 0.493 254 C N 4.292 123.630 119.300 0.063 0.000 2.688 254 C HA 0.326 4.786 4.460 -0.000 0.000 0.297 254 C C 1.183 176.198 174.990 0.043 0.000 1.308 254 C CA -0.609 58.452 59.018 0.072 0.000 1.726 254 C CB -1.887 25.898 27.740 0.076 0.000 1.982 254 C HN 0.758 nan 8.230 nan 0.000 0.604 255 S N 1.271 116.982 115.700 0.018 0.000 2.579 255 S HA 0.141 4.610 4.470 -0.000 0.000 0.275 255 S C 1.630 176.233 174.600 0.005 0.000 1.345 255 S CA -0.153 58.045 58.200 -0.002 0.000 1.031 255 S CB 0.997 64.174 63.200 -0.038 0.000 0.892 255 S HN 0.497 nan 8.310 nan 0.000 0.529 256 V N 0.853 120.769 119.914 0.002 0.000 2.453 256 V HA -0.219 3.900 4.120 -0.000 0.000 0.252 256 V C 1.995 178.086 176.094 -0.006 0.000 1.068 256 V CA 2.005 64.308 62.300 0.005 0.000 1.070 256 V CB -0.949 30.876 31.823 0.004 0.000 0.664 256 V HN 0.779 nan 8.190 nan 0.000 0.461 257 M N 1.670 121.254 119.600 -0.025 0.000 2.077 257 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 257 M C 2.216 178.484 176.300 -0.053 0.000 1.070 257 M CA 2.615 57.885 55.300 -0.049 0.000 1.125 257 M CB -1.071 31.483 32.600 -0.077 0.000 1.339 257 M HN 0.431 nan 8.290 nan 0.000 0.409 258 T N 0.755 115.283 114.554 -0.044 0.000 2.746 258 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 258 T C 1.790 176.530 174.700 0.067 0.000 1.039 258 T CA 1.580 63.685 62.100 0.009 0.000 1.142 258 T CB -0.547 68.345 68.868 0.039 0.000 0.866 258 T HN 0.425 nan 8.240 nan 0.000 0.444 259 N N 0.841 119.572 118.700 0.051 0.000 2.205 259 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 259 N C 1.802 177.334 175.510 0.037 0.000 1.015 259 N CA 0.987 54.072 53.050 0.058 0.000 0.862 259 N CB -0.002 38.516 38.487 0.052 0.000 0.986 259 N HN 0.484 nan 8.380 nan 0.000 0.429 260 K N 0.593 121.005 120.400 0.021 0.000 2.137 260 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 260 K C 1.832 178.445 176.600 0.021 0.000 1.052 260 K CA 0.505 56.799 56.287 0.011 0.000 0.961 260 K CB 0.017 32.514 32.500 -0.004 0.000 0.741 260 K HN 0.234 nan 8.250 nan 0.000 0.452 261 Q N 0.561 120.372 119.800 0.017 0.000 2.297 261 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 261 Q C 1.953 178.105 176.000 0.253 0.000 0.962 261 Q CA 0.608 56.426 55.803 0.025 0.000 0.879 261 Q CB 0.163 28.770 28.738 -0.217 0.000 0.947 261 Q HN 0.035 nan 8.270 nan 0.000 0.462 262 V N 0.727 120.764 119.914 0.206 0.000 2.453 262 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 262 V C 2.139 178.196 176.094 -0.061 0.000 1.048 262 V CA 1.479 63.835 62.300 0.093 0.000 1.049 262 V CB -0.176 31.596 31.823 -0.085 0.000 0.672 262 V HN 0.307 nan 8.190 nan 0.000 0.457 263 E N 0.144 120.321 120.200 -0.038 0.000 2.170 263 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 263 E C 2.180 178.765 176.600 -0.025 0.000 0.981 263 E CA 0.660 57.016 56.400 -0.074 0.000 0.830 263 E CB 0.094 29.769 29.700 -0.041 0.000 0.775 263 E HN 0.395 nan 8.360 nan 0.000 0.470 264 K N 0.057 120.482 120.400 0.042 0.000 2.148 264 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 264 K C 1.900 178.576 176.600 0.126 0.000 1.050 264 K CA 0.904 57.230 56.287 0.065 0.000 0.942 264 K CB -0.492 32.045 32.500 0.063 0.000 0.724 264 K HN 0.070 nan 8.250 nan 0.000 0.446 265 Y N 1.025 121.337 120.300 0.020 0.000 2.314 265 Y HA 0.093 4.643 4.550 -0.001 0.000 0.294 265 Y C 2.148 178.026 175.900 -0.037 0.000 1.119 265 Y CA 1.182 59.299 58.100 0.029 0.000 1.179 265 Y CB -0.299 38.266 38.460 0.174 0.000 1.025 265 Y HN 0.071 nan 8.280 nan 0.000 0.541 266 R N 0.864 121.232 120.500 -0.219 0.000 2.140 266 R HA -0.263 4.077 4.340 -0.000 0.000 0.250 266 R C 1.730 177.842 176.300 -0.315 0.000 1.150 266 R CA 2.452 58.228 56.100 -0.540 0.000 0.966 266 R CB -0.276 29.648 30.300 -0.627 0.000 0.869 266 R HN 0.518 nan 8.270 nan 0.000 0.445 267 E N -0.195 119.923 120.200 -0.136 0.000 2.150 267 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 267 E C 1.923 178.539 176.600 0.027 0.000 0.985 267 E CA 1.008 57.398 56.400 -0.017 0.000 0.814 267 E CB 0.113 29.818 29.700 0.008 0.000 0.752 267 E HN 0.292 nan 8.360 nan 0.000 0.466 268 K N 0.600 120.993 120.400 -0.012 0.000 2.044 268 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 268 K C 0.948 177.602 176.600 0.090 0.000 1.045 268 K CA 0.743 57.085 56.287 0.091 0.000 0.951 268 K CB -0.096 32.502 32.500 0.164 0.000 0.738 268 K HN 0.062 nan 8.250 nan 0.000 0.443 269 A N 2.737 125.468 122.820 -0.148 0.000 2.330 269 A HA 0.513 4.832 4.320 -0.000 0.000 0.329 269 A C -2.546 175.094 177.584 0.093 0.000 1.135 269 A CA -1.847 50.160 52.037 -0.049 0.000 0.817 269 A CB 0.753 19.673 19.000 -0.133 0.000 1.269 269 A HN -0.054 nan 8.150 nan 0.000 0.469 270 P HA 0.145 nan 4.420 nan 0.000 0.263 270 P C -1.023 176.571 177.300 0.490 0.000 1.195 270 P CA 0.768 63.989 63.100 0.203 0.000 0.762 270 P CB 0.236 31.966 31.700 0.050 0.000 0.799 271 H N 1.447 120.809 119.070 0.487 0.000 2.771 271 H HA 0.661 5.217 4.556 -0.000 0.000 0.367 271 H C -1.504 173.958 175.328 0.223 0.000 1.172 271 H CA -1.062 55.268 56.048 0.471 0.000 1.186 271 H CB 1.771 31.740 29.762 0.346 0.000 1.790 271 H HN 0.281 nan 8.280 nan 0.000 0.556 272 F N 1.255 121.123 119.950 -0.136 0.000 2.689 272 F HA 0.169 4.696 4.527 -0.001 0.000 0.332 272 F C -0.663 174.752 175.800 -0.641 0.000 1.209 272 F CA -0.589 57.020 58.000 -0.652 0.000 1.028 272 F CB 2.020 40.087 39.000 -1.555 0.000 1.291 272 F HN 0.686 nan 8.300 nan 0.000 0.500 273 Q N 6.513 126.077 119.800 -0.394 0.000 2.296 273 Q HA 0.297 4.637 4.340 -0.000 0.000 0.263 273 Q C -0.794 175.136 176.000 -0.117 0.000 1.026 273 Q CA -0.462 54.912 55.803 -0.716 0.000 0.912 273 Q CB 0.952 29.411 28.738 -0.464 0.000 1.198 273 Q HN 0.876 nan 8.270 nan 0.000 0.407 274 L N 5.151 126.263 121.223 -0.185 0.000 2.485 274 L HA 0.084 4.424 4.340 -0.000 0.000 0.279 274 L C -0.391 176.472 176.870 -0.012 0.000 1.124 274 L CA -0.130 54.670 54.840 -0.067 0.000 0.888 274 L CB 0.322 42.218 42.059 -0.271 0.000 1.217 274 L HN 0.648 nan 8.230 nan 0.000 0.464 275 D N 3.383 123.834 120.400 0.085 0.000 2.371 275 D HA -0.031 4.609 4.640 -0.000 0.000 0.256 275 D C 0.921 177.111 176.300 -0.183 0.000 1.193 275 D CA 0.014 53.979 54.000 -0.058 0.000 0.881 275 D CB 1.707 42.457 40.800 -0.083 0.000 1.143 275 D HN 0.355 nan 8.370 nan 0.000 0.473 276 V N 4.487 124.292 119.914 -0.182 0.000 2.407 276 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 276 V C 1.915 177.674 176.094 -0.558 0.000 1.055 276 V CA 1.845 63.982 62.300 -0.272 0.000 1.049 276 V CB -0.292 31.441 31.823 -0.149 0.000 0.662 276 V HN 0.657 nan 8.190 nan 0.000 0.455 277 E N -0.347 119.458 120.200 -0.659 0.000 2.051 277 E HA -0.231 4.118 4.350 -0.000 0.000 0.192 277 E C 2.241 178.465 176.600 -0.626 0.000 0.991 277 E CA 1.664 57.512 56.400 -0.920 0.000 0.799 277 E CB -0.251 29.178 29.700 -0.452 0.000 0.748 277 E HN 0.660 nan 8.360 nan 0.000 0.449 278 Q N -0.212 119.252 119.800 -0.561 0.000 2.167 278 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 278 Q C 2.032 177.577 176.000 -0.758 0.000 0.970 278 Q CA 1.179 56.538 55.803 -0.739 0.000 0.855 278 Q CB -0.429 27.572 28.738 -1.228 0.000 0.911 278 Q HN 0.310 nan 8.270 nan 0.000 0.438 279 A N 0.469 122.939 122.820 -0.583 0.000 2.019 279 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 279 A C 2.034 179.486 177.584 -0.220 0.000 1.164 279 A CA 0.943 52.824 52.037 -0.260 0.000 0.644 279 A CB -0.406 18.494 19.000 -0.166 0.000 0.805 279 A HN 0.317 nan 8.150 nan 0.000 0.449 280 I N -2.308 118.051 120.570 -0.352 0.000 2.867 280 I HA -0.039 4.131 4.170 -0.000 0.000 0.265 280 I C 2.208 178.149 176.117 -0.292 0.000 1.162 280 I CA 0.846 61.937 61.300 -0.348 0.000 1.471 280 I CB -0.259 37.412 38.000 -0.549 0.000 1.123 280 I HN 0.389 nan 8.210 nan 0.000 0.440 281 H N -0.665 118.299 119.070 -0.177 0.000 2.355 281 H HA 0.122 4.677 4.556 -0.000 0.000 0.312 281 H C 1.113 176.383 175.328 -0.096 0.000 1.051 281 H CA -0.141 55.834 56.048 -0.123 0.000 1.389 281 H CB 0.211 29.904 29.762 -0.115 0.000 1.455 281 H HN 0.082 nan 8.280 nan 0.000 0.575 282 N N 1.749 120.444 118.700 -0.008 0.000 2.454 282 N HA -0.110 4.629 4.740 -0.000 0.000 0.254 282 N C 0.892 176.426 175.510 0.040 0.000 1.228 282 N CA 0.219 53.270 53.050 0.002 0.000 0.900 282 N CB 1.307 39.775 38.487 -0.032 0.000 1.089 282 N HN 0.469 nan 8.380 nan 0.000 0.449 283 E N 3.171 123.400 120.200 0.049 0.000 2.004 283 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 283 E C -0.013 176.628 176.600 0.067 0.000 0.987 283 E CA 1.043 57.473 56.400 0.049 0.000 0.822 283 E CB 0.013 29.735 29.700 0.036 0.000 0.779 283 E HN 0.603 nan 8.360 nan 0.000 0.458 284 N N 0.252 118.997 118.700 0.074 0.000 3.091 284 N HA 0.037 4.777 4.740 -0.000 0.000 0.301 284 N C -0.217 175.363 175.510 0.116 0.000 1.325 284 N CA -0.142 52.952 53.050 0.074 0.000 1.143 284 N CB 0.094 38.615 38.487 0.057 0.000 1.450 284 N HN 0.273 nan 8.380 nan 0.000 0.542 285 Y N 0.286 120.569 120.300 -0.028 0.000 2.490 285 Y HA 0.060 4.610 4.550 -0.000 0.000 0.285 285 Y C 1.530 177.382 175.900 -0.081 0.000 1.117 285 Y CA 0.442 58.508 58.100 -0.056 0.000 1.262 285 Y CB 0.351 38.763 38.460 -0.080 0.000 1.043 285 Y HN 0.239 nan 8.280 nan 0.000 0.553 286 I N 0.301 120.834 120.570 -0.060 0.000 2.286 286 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 286 I C 2.200 178.272 176.117 -0.075 0.000 1.104 286 I CA 1.327 62.558 61.300 -0.116 0.000 1.397 286 I CB -1.270 36.695 38.000 -0.057 0.000 1.072 286 I HN 0.265 nan 8.210 nan 0.000 0.417 287 E N 1.294 121.483 120.200 -0.017 0.000 2.106 287 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 287 E C 2.219 178.846 176.600 0.044 0.000 0.984 287 E CA 1.359 57.794 56.400 0.058 0.000 0.806 287 E CB -0.200 29.532 29.700 0.053 0.000 0.750 287 E HN 0.481 nan 8.360 nan 0.000 0.458 288 Q N -0.198 119.575 119.800 -0.044 0.000 2.050 288 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 288 Q C 2.208 178.111 176.000 -0.161 0.000 0.980 288 Q CA 1.602 57.365 55.803 -0.068 0.000 0.840 288 Q CB -0.113 28.587 28.738 -0.063 0.000 0.898 288 Q HN 0.392 nan 8.270 nan 0.000 0.424 289 L N -0.333 120.657 121.223 -0.388 0.000 2.056 289 L HA -0.178 4.161 4.340 -0.000 0.000 0.207 289 L C 2.505 179.313 176.870 -0.105 0.000 1.078 289 L CA 1.300 55.861 54.840 -0.466 0.000 0.749 289 L CB -0.672 40.981 42.059 -0.676 0.000 0.901 289 L HN 0.366 nan 8.230 nan 0.000 0.433 290 Y N 0.791 120.997 120.300 -0.156 0.000 2.165 290 Y HA -0.293 4.257 4.550 -0.001 0.000 0.286 290 Y C 2.698 178.539 175.900 -0.098 0.000 1.155 290 Y CA 1.575 59.617 58.100 -0.096 0.000 1.164 290 Y CB -0.210 38.196 38.460 -0.089 0.000 0.978 290 Y HN 0.155 nan 8.280 nan 0.000 0.513 291 Q N -1.069 118.603 119.800 -0.213 0.000 2.167 291 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 291 Q C 2.058 177.951 176.000 -0.179 0.000 0.970 291 Q CA 1.685 57.317 55.803 -0.285 0.000 0.855 291 Q CB -0.884 27.802 28.738 -0.086 0.000 0.911 291 Q HN 0.803 nan 8.270 nan 0.000 0.438 292 W N 0.586 121.760 121.300 -0.209 0.000 2.418 292 W HA -0.132 4.527 4.660 -0.000 0.000 0.292 292 W C 1.800 178.235 176.519 -0.139 0.000 1.213 292 W CA 1.064 58.339 57.345 -0.117 0.000 1.283 292 W CB -0.005 29.430 29.460 -0.042 0.000 1.119 292 W HN -0.153 nan 8.180 nan 0.000 0.542 293 V N 2.654 122.562 119.914 -0.011 0.000 2.244 293 V HA -0.335 3.784 4.120 -0.000 0.000 0.244 293 V C 2.391 178.279 176.094 -0.344 0.000 1.042 293 V CA 2.329 64.546 62.300 -0.139 0.000 1.006 293 V CB -1.331 30.512 31.823 0.034 0.000 0.641 293 V HN 0.404 nan 8.190 nan 0.000 0.446 294 I N -0.274 120.006 120.570 -0.482 0.000 2.700 294 I HA -0.073 4.096 4.170 -0.000 0.000 0.261 294 I C 2.152 178.042 176.117 -0.377 0.000 1.219 294 I CA 1.668 62.629 61.300 -0.564 0.000 1.463 294 I CB -0.533 36.773 38.000 -1.157 0.000 1.092 294 I HN 0.172 nan 8.210 nan 0.000 0.452 295 A N 1.297 123.886 122.820 -0.386 0.000 2.021 295 A HA 0.082 4.401 4.320 -0.000 0.000 0.216 295 A C 1.575 178.957 177.584 -0.337 0.000 1.163 295 A CA 0.621 52.470 52.037 -0.314 0.000 0.676 295 A CB -0.321 18.497 19.000 -0.304 0.000 0.818 295 A HN 0.535 nan 8.150 nan 0.000 0.453 296 N N -0.034 118.385 118.700 -0.468 0.000 2.389 296 N HA 0.269 5.009 4.740 -0.000 0.000 0.260 296 N C 0.540 175.892 175.510 -0.264 0.000 1.191 296 N CA 0.030 52.813 53.050 -0.444 0.000 0.885 296 N CB 0.719 38.727 38.487 -0.799 0.000 1.162 296 N HN 0.381 nan 8.380 nan 0.000 0.512 297 L N -0.383 120.735 121.223 -0.174 0.000 2.375 297 L HA 0.068 4.408 4.340 -0.000 0.000 0.215 297 L C 0.434 177.281 176.870 -0.038 0.000 1.108 297 L CA 0.847 55.645 54.840 -0.072 0.000 0.830 297 L CB 0.159 42.209 42.059 -0.015 0.000 0.959 297 L HN -0.126 nan 8.230 nan 0.000 0.457 298 D N -0.614 119.752 120.400 -0.057 0.000 2.370 298 D HA 0.052 4.692 4.640 -0.000 0.000 0.230 298 D C 0.519 176.786 176.300 -0.055 0.000 1.143 298 D CA 0.076 54.050 54.000 -0.044 0.000 0.834 298 D CB 0.363 41.138 40.800 -0.042 0.000 0.944 298 D HN 0.042 nan 8.370 nan 0.000 0.504 299 S N -0.349 115.319 115.700 -0.055 0.000 2.681 299 S HA 0.068 4.538 4.470 -0.000 0.000 0.270 299 S C 1.413 175.968 174.600 -0.076 0.000 1.209 299 S CA -0.725 57.441 58.200 -0.058 0.000 0.988 299 S CB 1.676 64.852 63.200 -0.040 0.000 1.006 299 S HN 0.216 nan 8.310 nan 0.000 0.558 300 E N -0.349 119.765 120.200 -0.144 0.000 2.051 300 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 300 E C -0.545 175.835 176.600 -0.366 0.000 0.991 300 E CA 1.231 57.435 56.400 -0.326 0.000 0.799 300 E CB 0.070 29.469 29.700 -0.502 0.000 0.748 300 E HN 0.427 nan 8.360 nan 0.000 0.449 301 F N -0.412 119.572 119.950 0.056 0.000 2.541 301 F HA 0.504 5.031 4.527 -0.000 0.000 0.331 301 F C 0.276 176.167 175.800 0.151 0.000 1.057 301 F CA -0.993 57.087 58.000 0.134 0.000 0.975 301 F CB 1.006 40.142 39.000 0.226 0.000 1.246 301 F HN -0.116 nan 8.300 nan 0.000 0.484 302 A N 3.149 126.264 122.820 0.492 0.000 2.488 302 A HA 0.402 4.721 4.320 -0.000 0.000 0.249 302 A C -2.378 175.408 177.584 0.336 0.000 1.083 302 A CA -1.192 51.051 52.037 0.343 0.000 0.768 302 A CB -0.878 18.314 19.000 0.320 0.000 1.017 302 A HN 0.373 nan 8.150 nan 0.000 0.496 303 P HA 0.095 nan 4.420 nan 0.000 0.268 303 P C -0.596 176.958 177.300 0.423 0.000 1.204 303 P CA 0.153 63.408 63.100 0.258 0.000 0.768 303 P CB 0.693 32.400 31.700 0.012 0.000 0.842 304 M N 4.049 123.965 119.600 0.527 0.000 2.125 304 M HA 0.270 4.750 4.480 -0.000 0.000 0.321 304 M C -1.450 175.171 176.300 0.534 0.000 0.983 304 M CA -0.842 54.738 55.300 0.466 0.000 0.934 304 M CB 1.147 33.978 32.600 0.385 0.000 1.542 304 M HN -0.040 nan 8.290 nan 0.000 0.424 305 V N 7.545 127.712 119.914 0.422 0.000 2.320 305 V HA 0.274 4.393 4.120 -0.000 0.000 0.265 305 V C -1.027 175.331 176.094 0.440 0.000 1.048 305 V CA -0.357 62.107 62.300 0.274 0.000 0.865 305 V CB -0.196 31.718 31.823 0.152 0.000 1.043 305 V HN 0.754 nan 8.190 nan 0.000 0.474 306 Y N 2.311 122.768 120.300 0.261 0.000 2.341 306 Y HA 0.788 5.338 4.550 -0.001 0.000 0.338 306 Y C 0.731 176.797 175.900 0.277 0.000 0.965 306 Y CA -0.966 57.318 58.100 0.306 0.000 1.108 306 Y CB 1.791 40.366 38.460 0.192 0.000 1.180 306 Y HN 0.397 nan 8.280 nan 0.000 0.458 307 A N 2.169 125.218 122.820 0.380 0.000 2.208 307 A HA 0.072 4.391 4.320 -0.000 0.000 0.209 307 A C 0.809 178.532 177.584 0.232 0.000 1.161 307 A CA 0.071 52.225 52.037 0.196 0.000 0.782 307 A CB -0.787 18.364 19.000 0.251 0.000 0.816 307 A HN 0.798 nan 8.150 nan 0.000 0.477 308 T N 1.987 116.755 114.554 0.356 0.000 2.734 308 T HA 0.325 4.674 4.350 -0.000 0.000 0.269 308 T C 0.228 175.114 174.700 0.311 0.000 0.964 308 T CA 0.733 63.025 62.100 0.320 0.000 1.226 308 T CB -0.746 68.323 68.868 0.335 0.000 0.910 308 T HN 0.535 nan 8.240 nan 0.000 0.534 309 V N 2.433 122.466 119.914 0.198 0.000 2.994 309 V HA 0.729 4.849 4.120 -0.000 0.000 0.318 309 V C -2.808 173.360 176.094 0.124 0.000 1.085 309 V CA -3.465 58.932 62.300 0.162 0.000 0.998 309 V CB 1.420 33.316 31.823 0.121 0.000 1.063 309 V HN 0.299 nan 8.190 nan 0.000 0.447 310 P HA 0.139 nan 4.420 nan 0.000 0.265 310 P C -2.007 175.335 177.300 0.070 0.000 1.187 310 P CA -0.749 62.398 63.100 0.078 0.000 0.766 310 P CB 0.065 31.805 31.700 0.067 0.000 0.820 311 P HA -0.225 nan 4.420 nan 0.000 0.219 311 P C 0.548 177.879 177.300 0.052 0.000 1.146 311 P CA 1.623 64.755 63.100 0.052 0.000 0.808 311 P CB 0.191 31.915 31.700 0.040 0.000 0.779 312 D N -0.109 120.321 120.400 0.049 0.000 2.201 312 D HA 0.022 4.662 4.640 -0.000 0.000 0.209 312 D C 2.123 178.454 176.300 0.053 0.000 0.961 312 D CA 0.979 55.006 54.000 0.045 0.000 0.861 312 D CB -0.312 40.508 40.800 0.034 0.000 0.997 312 D HN 0.088 nan 8.370 nan 0.000 0.486 313 A N 1.259 124.114 122.820 0.057 0.000 2.019 313 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 313 A C 2.157 179.788 177.584 0.078 0.000 1.164 313 A CA 0.764 52.839 52.037 0.064 0.000 0.644 313 A CB -0.506 18.535 19.000 0.068 0.000 0.805 313 A HN 0.213 nan 8.150 nan 0.000 0.449 314 L N -0.270 121.000 121.223 0.080 0.000 2.005 314 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 314 L C 2.210 179.136 176.870 0.094 0.000 1.072 314 L CA 2.713 57.604 54.840 0.085 0.000 0.744 314 L CB -0.588 41.516 42.059 0.075 0.000 0.895 314 L HN 0.251 nan 8.230 nan 0.000 0.433 315 K N 0.048 120.505 120.400 0.097 0.000 2.074 315 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 315 K C 1.983 178.703 176.600 0.201 0.000 1.048 315 K CA 1.842 58.215 56.287 0.145 0.000 0.926 315 K CB -0.704 31.864 32.500 0.114 0.000 0.713 315 K HN 0.536 nan 8.250 nan 0.000 0.444 316 A N 0.511 123.401 122.820 0.116 0.000 1.855 316 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 316 A C 2.266 179.904 177.584 0.089 0.000 1.191 316 A CA 1.739 53.827 52.037 0.084 0.000 0.613 316 A CB -0.739 18.285 19.000 0.040 0.000 0.829 316 A HN 0.327 nan 8.150 nan 0.000 0.442 317 I N -0.210 120.422 120.570 0.102 0.000 2.248 317 I HA -0.362 3.808 4.170 -0.000 0.000 0.248 317 I C 2.736 178.942 176.117 0.148 0.000 1.107 317 I CA 1.719 63.110 61.300 0.152 0.000 1.373 317 I CB -0.369 37.738 38.000 0.179 0.000 1.055 317 I HN 0.496 nan 8.210 nan 0.000 0.418 318 Q N -0.765 119.095 119.800 0.101 0.000 2.187 318 Q HA -0.139 4.201 4.340 -0.000 0.000 0.199 318 Q C 2.037 178.010 176.000 -0.044 0.000 0.957 318 Q CA 0.836 56.658 55.803 0.032 0.000 0.857 318 Q CB -0.045 28.681 28.738 -0.020 0.000 0.929 318 Q HN 0.625 nan 8.270 nan 0.000 0.453 319 H N 0.070 119.131 119.070 -0.015 0.000 2.502 319 H HA -0.033 4.523 4.556 -0.000 0.000 0.283 319 H C 1.863 177.136 175.328 -0.092 0.000 1.015 319 H CA 1.014 57.038 56.048 -0.041 0.000 1.298 319 H CB 0.522 30.261 29.762 -0.039 0.000 1.411 319 H HN 0.354 nan 8.280 nan 0.000 0.556 320 Q N 0.118 119.878 119.800 -0.066 0.000 2.107 320 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 320 Q C 1.203 176.975 176.000 -0.380 0.000 0.964 320 Q CA 0.745 56.362 55.803 -0.310 0.000 0.833 320 Q CB 0.184 28.573 28.738 -0.580 0.000 0.910 320 Q HN 0.293 nan 8.270 nan 0.000 0.465 321 F N 0.147 120.096 119.950 -0.002 0.000 2.776 321 F HA 0.330 4.857 4.527 -0.000 0.000 0.300 321 F C 0.950 176.727 175.800 -0.039 0.000 1.116 321 F CA 0.323 58.304 58.000 -0.032 0.000 1.375 321 F CB 1.065 40.029 39.000 -0.060 0.000 1.109 321 F HN 0.282 nan 8.300 nan 0.000 0.585 322 G N 0.370 109.219 108.800 0.081 0.000 2.619 322 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.686 322 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.686 322 G C 0.288 175.197 174.900 0.016 0.000 1.256 322 G CA -0.562 44.553 45.100 0.025 0.000 0.826 322 G HN 0.277 nan 8.290 nan 0.000 0.619 323 V N -2.962 116.938 119.914 -0.023 0.000 2.725 323 V HA 0.234 4.354 4.120 -0.000 0.000 0.247 323 V C 1.775 177.873 176.094 0.006 0.000 1.058 323 V CA 2.485 64.773 62.300 -0.021 0.000 1.080 323 V CB -0.122 31.669 31.823 -0.054 0.000 0.713 323 V HN 0.570 nan 8.190 nan 0.000 0.465 324 D N -0.509 119.897 120.400 0.009 0.000 2.355 324 D HA 0.043 4.682 4.640 -0.000 0.000 0.206 324 D C 2.012 178.338 176.300 0.042 0.000 1.010 324 D CA 0.666 54.682 54.000 0.026 0.000 0.875 324 D CB 0.187 40.995 40.800 0.013 0.000 0.966 324 D HN 0.480 nan 8.370 nan 0.000 0.512 325 Q N 0.846 120.662 119.800 0.026 0.000 2.049 325 Q HA 0.075 4.415 4.340 -0.000 0.000 0.198 325 Q C 1.880 177.897 176.000 0.028 0.000 0.971 325 Q CA 1.678 57.491 55.803 0.017 0.000 0.833 325 Q CB -0.265 28.483 28.738 0.016 0.000 0.896 325 Q HN 0.152 nan 8.270 nan 0.000 0.434 326 A N -0.635 122.206 122.820 0.035 0.000 2.014 326 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 326 A C 2.228 179.825 177.584 0.022 0.000 1.163 326 A CA 1.495 53.542 52.037 0.017 0.000 0.652 326 A CB -0.749 18.291 19.000 0.066 0.000 0.808 326 A HN 0.404 nan 8.150 nan 0.000 0.449 327 S N -1.550 114.177 115.700 0.045 0.000 2.377 327 S HA -0.148 4.321 4.470 -0.000 0.000 0.223 327 S C 2.050 176.682 174.600 0.053 0.000 1.030 327 S CA 1.107 59.335 58.200 0.047 0.000 0.970 327 S CB -0.566 62.661 63.200 0.045 0.000 0.830 327 S HN 0.761 nan 8.310 nan 0.000 0.473 328 H N 1.300 120.362 119.070 -0.014 0.000 2.321 328 H HA -0.006 4.550 4.556 -0.001 0.000 0.300 328 H C 2.162 177.475 175.328 -0.026 0.000 1.087 328 H CA 1.673 57.711 56.048 -0.016 0.000 1.319 328 H CB -0.612 29.137 29.762 -0.022 0.000 1.379 328 H HN 0.454 nan 8.280 nan 0.000 0.501 329 A N 1.315 124.180 122.820 0.075 0.000 1.841 329 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 329 A C 2.577 180.102 177.584 -0.099 0.000 1.199 329 A CA 1.875 53.905 52.037 -0.012 0.000 0.621 329 A CB -0.979 17.986 19.000 -0.058 0.000 0.835 329 A HN 0.355 nan 8.150 nan 0.000 0.445 330 I N 0.345 120.864 120.570 -0.085 0.000 2.145 330 I HA -0.299 3.871 4.170 -0.000 0.000 0.244 330 I C 2.434 178.522 176.117 -0.048 0.000 1.075 330 I CA 2.150 63.386 61.300 -0.106 0.000 1.332 330 I CB -0.671 37.326 38.000 -0.004 0.000 1.033 330 I HN 0.486 nan 8.210 nan 0.000 0.410 331 E N -0.591 119.612 120.200 0.005 0.000 2.076 331 E HA -0.202 4.147 4.350 -0.000 0.000 0.190 331 E C 1.939 178.514 176.600 -0.041 0.000 0.979 331 E CA 1.040 57.471 56.400 0.051 0.000 0.807 331 E CB -0.269 29.424 29.700 -0.011 0.000 0.761 331 E HN 0.417 nan 8.360 nan 0.000 0.454 332 N N 0.526 119.104 118.700 -0.204 0.000 2.120 332 N HA -0.133 4.606 4.740 -0.000 0.000 0.188 332 N C 1.643 177.087 175.510 -0.110 0.000 1.024 332 N CA 1.741 54.651 53.050 -0.233 0.000 0.852 332 N CB -0.211 38.035 38.487 -0.402 0.000 1.003 332 N HN -0.012 nan 8.380 nan 0.000 0.424 333 T N -0.323 114.158 114.554 -0.122 0.000 2.708 333 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 333 T C 1.377 176.015 174.700 -0.103 0.000 1.037 333 T CA 0.972 62.984 62.100 -0.146 0.000 1.146 333 T CB -0.402 68.320 68.868 -0.243 0.000 0.865 333 T HN 0.151 nan 8.240 nan 0.000 0.435 334 F N 1.430 121.359 119.950 -0.036 0.000 2.325 334 F HA 0.199 4.726 4.527 -0.001 0.000 0.299 334 F C 2.458 178.257 175.800 -0.003 0.000 1.090 334 F CA 0.006 58.002 58.000 -0.006 0.000 1.392 334 F CB -0.874 38.130 39.000 0.006 0.000 1.053 334 F HN 0.137 nan 8.300 nan 0.000 0.521 335 A N -0.322 122.585 122.820 0.143 0.000 1.874 335 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 335 A C 2.276 179.876 177.584 0.025 0.000 1.189 335 A CA 1.054 53.121 52.037 0.050 0.000 0.615 335 A CB -0.293 18.699 19.000 -0.014 0.000 0.830 335 A HN 0.022 nan 8.150 nan 0.000 0.443 336 K N -0.281 120.122 120.400 0.004 0.000 2.155 336 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 336 K C 1.769 178.371 176.600 0.003 0.000 1.052 336 K CA 0.967 57.244 56.287 -0.017 0.000 0.948 336 K CB -0.872 31.605 32.500 -0.039 0.000 0.728 336 K HN 0.451 nan 8.250 nan 0.000 0.448 337 L N 0.732 121.983 121.223 0.047 0.000 2.201 337 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 337 L C 1.963 178.955 176.870 0.203 0.000 1.105 337 L CA 1.553 56.453 54.840 0.100 0.000 0.775 337 L CB -0.506 41.617 42.059 0.108 0.000 0.913 337 L HN 0.105 nan 8.230 nan 0.000 0.440 338 A N -0.356 122.596 122.820 0.220 0.000 1.872 338 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 338 A C 2.444 180.178 177.584 0.251 0.000 1.187 338 A CA 1.299 53.534 52.037 0.330 0.000 0.614 338 A CB -1.129 17.974 19.000 0.171 0.000 0.826 338 A HN 0.516 nan 8.150 nan 0.000 0.442 339 A N -0.393 122.475 122.820 0.080 0.000 1.972 339 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 339 A C 2.116 179.736 177.584 0.061 0.000 1.169 339 A CA 1.789 53.844 52.037 0.030 0.000 0.635 339 A CB -0.389 18.589 19.000 -0.037 0.000 0.810 339 A HN 0.504 nan 8.150 nan 0.000 0.446 340 K N -0.502 119.912 120.400 0.023 0.000 2.002 340 K HA -0.047 4.272 4.320 -0.000 0.000 0.209 340 K C 1.841 178.511 176.600 0.117 0.000 1.048 340 K CA 1.507 57.728 56.287 -0.111 0.000 0.930 340 K CB -0.363 31.922 32.500 -0.358 0.000 0.714 340 K HN 0.497 nan 8.250 nan 0.000 0.438 341 L N 1.058 122.464 121.223 0.305 0.000 2.131 341 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 341 L C 2.580 179.706 176.870 0.427 0.000 1.092 341 L CA 1.066 56.162 54.840 0.426 0.000 0.759 341 L CB -0.347 41.923 42.059 0.353 0.000 0.903 341 L HN 0.199 nan 8.230 nan 0.000 0.435 342 K N -0.172 120.499 120.400 0.452 0.000 2.026 342 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 342 K C 2.168 178.937 176.600 0.281 0.000 1.048 342 K CA 1.209 57.760 56.287 0.440 0.000 0.929 342 K CB 0.067 32.767 32.500 0.333 0.000 0.713 342 K HN 0.200 nan 8.250 nan 0.000 0.439 343 Q N -0.420 119.511 119.800 0.218 0.000 2.291 343 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 343 Q C 1.724 177.848 176.000 0.205 0.000 0.970 343 Q CA 1.081 56.982 55.803 0.164 0.000 0.876 343 Q CB -0.253 28.547 28.738 0.104 0.000 0.935 343 Q HN 0.465 nan 8.270 nan 0.000 0.455 344 Y N -0.102 120.297 120.300 0.164 0.000 2.263 344 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 344 Y C 1.250 177.218 175.900 0.115 0.000 1.130 344 Y CA 1.775 59.978 58.100 0.171 0.000 1.179 344 Y CB 0.285 38.902 38.460 0.262 0.000 0.998 344 Y HN 0.170 nan 8.280 nan 0.000 0.532 345 G N -0.651 108.236 108.800 0.145 0.000 2.407 345 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.210 345 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.210 345 G C -0.892 174.068 174.900 0.100 0.000 1.015 345 G CA -0.112 45.008 45.100 0.034 0.000 0.807 345 G HN 0.175 nan 8.290 nan 0.000 0.539 346 V N 2.164 122.181 119.914 0.172 0.000 2.508 346 V HA 0.463 4.583 4.120 -0.000 0.000 0.281 346 V C 1.601 177.751 176.094 0.093 0.000 1.041 346 V CA 1.278 63.600 62.300 0.038 0.000 1.016 346 V CB 1.236 32.964 31.823 -0.159 0.000 0.984 346 V HN 0.590 nan 8.190 nan 0.000 0.478 347 T N 0.441 115.039 114.554 0.072 0.000 2.985 347 T HA 0.220 4.570 4.350 -0.000 0.000 0.254 347 T C 0.413 175.291 174.700 0.297 0.000 1.021 347 T CA -0.177 62.056 62.100 0.221 0.000 0.957 347 T CB -0.151 68.816 68.868 0.165 0.000 1.047 347 T HN 0.595 nan 8.240 nan 0.000 0.511 348 N N 0.656 119.426 118.700 0.116 0.000 2.491 348 N HA 0.546 5.286 4.740 -0.000 0.000 0.274 348 N C -1.873 173.748 175.510 0.185 0.000 1.023 348 N CA -0.672 52.523 53.050 0.241 0.000 0.902 348 N CB 1.334 39.867 38.487 0.076 0.000 1.267 348 N HN 0.150 nan 8.380 nan 0.000 0.503 349 F N 1.981 122.163 119.950 0.386 0.000 2.458 349 F HA 0.515 5.042 4.527 -0.001 0.000 0.336 349 F C 0.260 176.256 175.800 0.327 0.000 1.114 349 F CA -0.897 57.296 58.000 0.321 0.000 0.987 349 F CB 1.435 40.601 39.000 0.277 0.000 1.130 349 F HN 0.186 nan 8.300 nan 0.000 0.458 350 I N 3.449 124.256 120.570 0.396 0.000 2.405 350 I HA 0.217 4.387 4.170 -0.000 0.000 0.280 350 I C -0.308 175.947 176.117 0.231 0.000 1.027 350 I CA -0.482 61.000 61.300 0.303 0.000 1.161 350 I CB 1.196 39.366 38.000 0.283 0.000 1.300 350 I HN 0.590 nan 8.210 nan 0.000 0.463 351 T N 2.555 117.220 114.554 0.185 0.000 2.907 351 T HA 0.775 5.124 4.350 -0.000 0.000 0.284 351 T C -0.130 174.609 174.700 0.065 0.000 1.004 351 T CA -0.791 61.346 62.100 0.062 0.000 1.063 351 T CB 2.155 71.030 68.868 0.012 0.000 0.992 351 T HN 0.585 nan 8.240 nan 0.000 0.483 352 A N 1.523 124.346 122.820 0.006 0.000 2.410 352 A HA 0.884 5.204 4.320 -0.000 0.000 0.289 352 A C 0.356 177.907 177.584 -0.056 0.000 1.200 352 A CA -0.254 51.794 52.037 0.018 0.000 0.751 352 A CB 0.325 19.458 19.000 0.222 0.000 1.161 352 A HN 1.985 nan 8.150 nan 0.000 0.459 353 G N 0.508 109.245 108.800 -0.105 0.000 2.435 353 G HA2 0.460 4.420 3.960 -0.000 0.000 0.603 353 G HA3 0.460 4.420 3.960 -0.000 0.000 0.603 353 G C 0.623 175.462 174.900 -0.101 0.000 1.496 353 G CA -0.083 44.959 45.100 -0.098 0.000 0.896 353 G HN 1.512 nan 8.290 nan 0.000 0.657 354 G N 0.279 109.020 108.800 -0.099 0.000 2.545 354 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 354 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 354 G C 1.379 176.239 174.900 -0.068 0.000 1.218 354 G CA 1.991 47.045 45.100 -0.078 0.000 0.787 354 G HN 1.017 nan 8.290 nan 0.000 0.571 355 E N -0.047 120.123 120.200 -0.051 0.000 2.208 355 E HA -0.002 4.347 4.350 -0.000 0.000 0.193 355 E C 2.577 179.151 176.600 -0.044 0.000 0.988 355 E CA 1.306 57.678 56.400 -0.046 0.000 0.828 355 E CB -0.474 29.212 29.700 -0.022 0.000 0.763 355 E HN 0.318 nan 8.360 nan 0.000 0.478 356 T N -0.483 114.042 114.554 -0.048 0.000 2.746 356 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 356 T C 1.896 176.540 174.700 -0.093 0.000 1.039 356 T CA 1.471 63.521 62.100 -0.083 0.000 1.142 356 T CB -0.288 68.461 68.868 -0.199 0.000 0.866 356 T HN 0.118 nan 8.240 nan 0.000 0.444 357 S N 1.276 116.925 115.700 -0.084 0.000 2.368 357 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 357 S C 2.459 177.014 174.600 -0.074 0.000 1.029 357 S CA 0.978 59.140 58.200 -0.064 0.000 0.988 357 S CB -0.273 62.896 63.200 -0.052 0.000 0.838 357 S HN 0.407 nan 8.310 nan 0.000 0.462 358 S N 1.079 116.717 115.700 -0.104 0.000 2.428 358 S HA 0.098 4.567 4.470 -0.000 0.000 0.230 358 S C 1.745 176.288 174.600 -0.094 0.000 1.014 358 S CA 0.400 58.518 58.200 -0.137 0.000 0.957 358 S CB -0.195 62.893 63.200 -0.187 0.000 0.784 358 S HN 0.351 nan 8.310 nan 0.000 0.499 359 I N 1.241 121.769 120.570 -0.069 0.000 2.406 359 I HA -0.048 4.122 4.170 -0.000 0.000 0.249 359 I C 1.979 178.062 176.117 -0.056 0.000 1.122 359 I CA 0.839 62.107 61.300 -0.053 0.000 1.431 359 I CB -0.172 37.812 38.000 -0.025 0.000 1.087 359 I HN 0.037 nan 8.210 nan 0.000 0.424 360 V N -0.234 119.649 119.914 -0.051 0.000 2.270 360 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 360 V C 2.461 178.483 176.094 -0.119 0.000 1.043 360 V CA 1.853 64.110 62.300 -0.072 0.000 1.014 360 V CB -0.571 31.220 31.823 -0.054 0.000 0.645 360 V HN 0.267 nan 8.190 nan 0.000 0.447 361 V N -0.195 119.685 119.914 -0.057 0.000 2.469 361 V HA -0.332 3.788 4.120 -0.000 0.000 0.251 361 V C 2.383 178.429 176.094 -0.080 0.000 1.064 361 V CA 2.324 64.632 62.300 0.012 0.000 1.066 361 V CB -0.680 31.230 31.823 0.145 0.000 0.667 361 V HN 0.628 nan 8.190 nan 0.000 0.461 362 Q N -0.202 119.546 119.800 -0.086 0.000 2.123 362 Q HA -0.254 4.086 4.340 -0.000 0.000 0.199 362 Q C 2.293 178.210 176.000 -0.138 0.000 0.966 362 Q CA 1.833 57.579 55.803 -0.096 0.000 0.845 362 Q CB 0.037 28.729 28.738 -0.078 0.000 0.907 362 Q HN 0.672 nan 8.270 nan 0.000 0.439 363 E N 0.552 120.662 120.200 -0.149 0.000 2.072 363 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 363 E C 1.851 178.303 176.600 -0.247 0.000 0.985 363 E CA 1.155 57.460 56.400 -0.157 0.000 0.801 363 E CB -0.264 29.364 29.700 -0.120 0.000 0.750 363 E HN 0.435 nan 8.360 nan 0.000 0.452 364 L N -0.975 120.011 121.223 -0.395 0.000 2.376 364 L HA 0.103 4.443 4.340 -0.000 0.000 0.219 364 L C 1.669 178.066 176.870 -0.790 0.000 1.133 364 L CA 0.609 55.030 54.840 -0.698 0.000 0.816 364 L CB -0.454 40.944 42.059 -1.102 0.000 0.933 364 L HN 0.482 nan 8.230 nan 0.000 0.449 365 G N -0.428 108.074 108.800 -0.497 0.000 2.148 365 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.254 365 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.254 365 G C 0.091 174.880 174.900 -0.185 0.000 0.981 365 G CA -0.317 44.608 45.100 -0.291 0.000 0.670 365 G HN 0.136 nan 8.290 nan 0.000 0.528 366 F N 1.388 121.287 119.950 -0.084 0.000 2.538 366 F HA 0.419 4.946 4.527 -0.001 0.000 0.371 366 F C 1.913 177.602 175.800 -0.186 0.000 1.087 366 F CA 0.228 58.098 58.000 -0.217 0.000 1.250 366 F CB 0.903 39.675 39.000 -0.379 0.000 1.110 366 F HN 0.128 nan 8.300 nan 0.000 0.570 367 T N -0.997 113.539 114.554 -0.031 0.000 3.022 367 T HA 0.522 4.871 4.350 -0.000 0.000 0.250 367 T C 0.649 175.307 174.700 -0.070 0.000 1.060 367 T CA 0.306 62.384 62.100 -0.036 0.000 1.013 367 T CB -0.033 68.804 68.868 -0.052 0.000 0.982 367 T HN 0.753 nan 8.240 nan 0.000 0.508 368 G N -0.015 108.622 108.800 -0.272 0.000 2.649 368 G HA2 0.609 4.568 3.960 -0.000 0.000 0.290 368 G HA3 0.609 4.568 3.960 -0.000 0.000 0.290 368 G C -2.200 172.388 174.900 -0.520 0.000 1.426 368 G CA -1.044 43.951 45.100 -0.174 0.000 0.794 368 G HN 0.186 nan 8.290 nan 0.000 0.483 369 F N -0.912 119.057 119.950 0.032 0.000 2.635 369 F HA 0.362 4.889 4.527 -0.000 0.000 0.314 369 F C -0.413 175.433 175.800 0.077 0.000 1.119 369 F CA -0.910 57.129 58.000 0.064 0.000 1.000 369 F CB 2.164 41.228 39.000 0.108 0.000 1.278 369 F HN 0.431 nan 8.300 nan 0.000 0.446 370 H N 3.459 122.706 119.070 0.296 0.000 2.767 370 H HA 0.347 4.902 4.556 -0.000 0.000 0.316 370 H C -0.097 175.506 175.328 0.458 0.000 1.059 370 H CA 0.046 56.306 56.048 0.354 0.000 1.461 370 H CB 0.541 30.515 29.762 0.353 0.000 1.475 370 H HN 0.242 nan 8.280 nan 0.000 0.531 371 I N 3.247 124.011 120.570 0.323 0.000 2.395 371 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 371 I C 1.296 177.288 176.117 -0.207 0.000 1.023 371 I CA 0.205 61.565 61.300 0.101 0.000 1.350 371 I CB 0.866 38.888 38.000 0.038 0.000 1.409 371 I HN 0.705 nan 8.210 nan 0.000 0.507 372 G N 5.146 113.631 108.800 -0.524 0.000 3.217 372 G HA2 0.347 4.307 3.960 -0.000 0.000 0.213 372 G HA3 0.347 4.307 3.960 -0.000 0.000 0.213 372 G C -0.507 174.182 174.900 -0.353 0.000 1.294 372 G CA -0.720 43.798 45.100 -0.971 0.000 0.987 372 G HN 0.499 nan 8.290 nan 0.000 0.584 373 K N 0.400 120.657 120.400 -0.239 0.000 2.524 373 K HA 0.040 4.359 4.320 -0.000 0.000 0.279 373 K C 0.357 176.987 176.600 0.050 0.000 0.993 373 K CA 0.190 56.463 56.287 -0.024 0.000 1.030 373 K CB 0.402 32.939 32.500 0.062 0.000 0.891 373 K HN 0.459 nan 8.250 nan 0.000 0.488 374 Q N 3.979 123.791 119.800 0.021 0.000 2.296 374 Q HA 0.061 4.401 4.340 -0.000 0.000 0.262 374 Q C 0.397 176.444 176.000 0.078 0.000 0.981 374 Q CA -0.078 55.734 55.803 0.015 0.000 0.905 374 Q CB 0.710 29.430 28.738 -0.030 0.000 1.186 374 Q HN 0.706 nan 8.270 nan 0.000 0.399 375 I N 2.400 123.005 120.570 0.059 0.000 2.429 375 I HA 0.158 4.327 4.170 -0.000 0.000 0.247 375 I C 0.614 176.855 176.117 0.208 0.000 1.099 375 I CA 0.417 61.780 61.300 0.105 0.000 1.422 375 I CB 0.250 38.196 38.000 -0.089 0.000 1.112 375 I HN 0.585 nan 8.210 nan 0.000 0.430 376 A N 0.568 123.470 122.820 0.136 0.000 2.594 376 A HA 0.571 4.891 4.320 -0.000 0.000 0.295 376 A C -2.667 174.898 177.584 -0.032 0.000 1.071 376 A CA -1.253 50.829 52.037 0.076 0.000 0.685 376 A CB 0.729 19.822 19.000 0.154 0.000 1.285 376 A HN -0.144 nan 8.150 nan 0.000 0.405 377 P HA 0.214 nan 4.420 nan 0.000 0.258 377 P C 0.978 178.095 177.300 -0.304 0.000 1.187 377 P CA 2.013 64.994 63.100 -0.198 0.000 0.767 377 P CB 0.492 32.078 31.700 -0.189 0.000 0.770 378 G N 2.532 111.129 108.800 -0.337 0.000 2.259 378 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 378 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 378 G C -0.111 174.690 174.900 -0.165 0.000 1.001 378 G CA 0.059 44.906 45.100 -0.421 0.000 0.627 378 G HN 0.721 nan 8.290 nan 0.000 0.501 379 V N -0.898 118.971 119.914 -0.074 0.000 2.398 379 V HA 0.802 4.921 4.120 -0.000 0.000 0.282 379 V C -2.554 173.526 176.094 -0.023 0.000 1.014 379 V CA -1.887 60.415 62.300 0.003 0.000 0.838 379 V CB 2.283 34.141 31.823 0.059 0.000 1.018 379 V HN 0.249 nan 8.190 nan 0.000 0.432 380 P HA 0.407 nan 4.420 nan 0.000 0.285 380 P C -0.864 176.440 177.300 0.006 0.000 1.280 380 P CA -0.770 62.309 63.100 -0.035 0.000 0.862 380 P CB 1.574 33.243 31.700 -0.052 0.000 1.153 381 W N 1.221 122.538 121.300 0.028 0.000 2.253 381 W HA 0.262 4.922 4.660 0.000 0.000 0.322 381 W C 0.223 176.835 176.519 0.155 0.000 1.342 381 W CA -0.122 57.298 57.345 0.125 0.000 1.218 381 W CB 0.384 29.927 29.460 0.140 0.000 1.205 381 W HN 0.135 nan 8.180 nan 0.000 0.551 382 L N 3.169 124.775 121.223 0.638 0.000 2.298 382 L HA 0.671 5.011 4.340 -0.000 0.000 0.268 382 L C -0.262 177.012 176.870 0.672 0.000 1.010 382 L CA -1.424 53.753 54.840 0.561 0.000 0.812 382 L CB 1.766 43.992 42.059 0.278 0.000 1.331 382 L HN 0.232 nan 8.230 nan 0.000 0.450 383 K N 0.711 121.418 120.400 0.513 0.000 2.589 383 K HA 0.560 4.880 4.320 -0.000 0.000 0.253 383 K C -1.134 175.440 176.600 -0.043 0.000 0.974 383 K CA -0.493 55.763 56.287 -0.052 0.000 0.835 383 K CB 1.911 34.052 32.500 -0.598 0.000 1.272 383 K HN 0.703 nan 8.250 nan 0.000 0.444 384 A N 2.311 124.891 122.820 -0.400 0.000 2.492 384 A HA 0.115 4.435 4.320 -0.000 0.000 0.236 384 A C 1.242 178.573 177.584 -0.421 0.000 1.078 384 A CA 0.363 51.924 52.037 -0.794 0.000 0.773 384 A CB 0.214 18.275 19.000 -1.565 0.000 1.023 384 A HN 0.815 nan 8.150 nan 0.000 0.504 385 V N -1.161 118.553 119.914 -0.333 0.000 2.951 385 V HA -0.014 4.105 4.120 -0.000 0.000 0.255 385 V C 1.539 177.566 176.094 -0.111 0.000 1.088 385 V CA 1.928 64.181 62.300 -0.078 0.000 1.109 385 V CB -1.025 30.779 31.823 -0.033 0.000 0.724 385 V HN 0.813 nan 8.190 nan 0.000 0.471 386 E N 1.897 121.994 120.200 -0.170 0.000 2.107 386 E HA 0.073 4.423 4.350 -0.000 0.000 0.191 386 E C 0.852 177.391 176.600 -0.101 0.000 0.982 386 E CA 1.336 57.685 56.400 -0.086 0.000 0.809 386 E CB -0.011 29.687 29.700 -0.003 0.000 0.756 386 E HN 1.004 nan 8.360 nan 0.000 0.459 387 E N -0.819 119.265 120.200 -0.194 0.000 2.437 387 E HA 0.229 4.579 4.350 -0.000 0.000 0.280 387 E C -1.408 175.015 176.600 -0.294 0.000 1.044 387 E CA -0.821 55.475 56.400 -0.174 0.000 0.826 387 E CB 0.415 30.078 29.700 -0.062 0.000 1.358 387 E HN -0.295 nan 8.360 nan 0.000 0.459 388 D N 1.277 121.532 120.400 -0.242 0.000 2.662 388 D HA 0.193 4.833 4.640 -0.000 0.000 0.228 388 D C -0.551 175.568 176.300 -0.301 0.000 1.090 388 D CA 0.421 54.221 54.000 -0.333 0.000 1.118 388 D CB -0.246 40.462 40.800 -0.153 0.000 1.129 388 D HN 0.244 nan 8.370 nan 0.000 0.472 389 I N 1.837 122.138 120.570 -0.448 0.000 2.447 389 I HA 0.294 4.463 4.170 -0.000 0.000 0.287 389 I C -0.259 175.693 176.117 -0.275 0.000 1.023 389 I CA -0.767 60.435 61.300 -0.163 0.000 1.083 389 I CB 0.804 38.807 38.000 0.005 0.000 1.245 389 I HN -0.052 nan 8.210 nan 0.000 0.434 390 F N 6.703 126.735 119.950 0.137 0.000 2.404 390 F HA 0.640 5.167 4.527 -0.001 0.000 0.339 390 F C -0.101 176.004 175.800 0.507 0.000 1.105 390 F CA -0.781 57.363 58.000 0.240 0.000 1.087 390 F CB 1.370 40.353 39.000 -0.029 0.000 1.143 390 F HN 0.136 nan 8.300 nan 0.000 0.491 391 L N 2.573 124.245 121.223 0.749 0.000 2.422 391 L HA 0.767 5.106 4.340 -0.000 0.000 0.264 391 L C -0.608 176.541 176.870 0.466 0.000 0.984 391 L CA -0.909 54.307 54.840 0.627 0.000 0.819 391 L CB 2.101 44.400 42.059 0.400 0.000 1.330 391 L HN 0.669 nan 8.230 nan 0.000 0.410 392 A N 3.484 126.412 122.820 0.180 0.000 2.431 392 A HA 0.721 5.041 4.320 -0.000 0.000 0.318 392 A C -0.641 176.959 177.584 0.027 0.000 1.330 392 A CA -0.365 51.570 52.037 -0.170 0.000 0.804 392 A CB 0.084 18.631 19.000 -0.754 0.000 1.135 392 A HN 0.668 nan 8.150 nan 0.000 0.483 393 L N 2.850 124.082 121.223 0.014 0.000 2.356 393 L HA 0.289 4.629 4.340 -0.000 0.000 0.282 393 L C 0.624 177.466 176.870 -0.047 0.000 1.132 393 L CA -0.174 54.668 54.840 0.003 0.000 0.923 393 L CB 0.255 42.313 42.059 -0.001 0.000 1.278 393 L HN 0.643 nan 8.230 nan 0.000 0.436 394 K N 2.700 123.030 120.400 -0.118 0.000 2.284 394 K HA 0.207 4.527 4.320 -0.000 0.000 0.287 394 K C 0.053 176.445 176.600 -0.346 0.000 1.081 394 K CA -0.184 55.899 56.287 -0.340 0.000 0.910 394 K CB 1.002 33.049 32.500 -0.754 0.000 1.088 394 K HN 0.420 nan 8.250 nan 0.000 0.478 395 S N 2.525 117.944 115.700 -0.468 0.000 2.572 395 S HA 0.093 4.563 4.470 -0.000 0.000 0.279 395 S C 1.606 175.826 174.600 -0.633 0.000 1.341 395 S CA 0.177 57.999 58.200 -0.630 0.000 1.043 395 S CB 0.904 63.454 63.200 -1.083 0.000 0.887 395 S HN 0.822 nan 8.310 nan 0.000 0.516 396 G N 3.171 111.721 108.800 -0.417 0.000 2.550 396 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.222 396 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.222 396 G C 1.105 175.841 174.900 -0.274 0.000 1.113 396 G CA 0.869 45.803 45.100 -0.276 0.000 0.748 396 G HN 0.728 nan 8.290 nan 0.000 0.585 397 N N -0.599 117.884 118.700 -0.361 0.000 2.254 397 N HA 0.142 4.882 4.740 -0.000 0.000 0.190 397 N C -0.348 175.202 175.510 0.067 0.000 1.107 397 N CA -0.054 52.916 53.050 -0.134 0.000 0.869 397 N CB 0.375 38.855 38.487 -0.013 0.000 0.983 397 N HN 0.119 nan 8.380 nan 0.000 0.487 398 F N 1.229 121.059 119.950 -0.201 0.000 2.371 398 F HA 0.587 5.114 4.527 -0.001 0.000 0.329 398 F C 1.441 177.037 175.800 -0.340 0.000 1.107 398 F CA -1.142 56.718 58.000 -0.233 0.000 1.137 398 F CB 0.180 39.040 39.000 -0.234 0.000 1.214 398 F HN 0.005 nan 8.300 nan 0.000 0.536 399 G N 1.740 110.512 108.800 -0.046 0.000 2.712 399 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 399 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 399 G C -0.838 174.020 174.900 -0.071 0.000 1.181 399 G CA -0.850 44.191 45.100 -0.099 0.000 0.762 399 G HN 0.887 nan 8.290 nan 0.000 0.641 400 K N 0.559 120.938 120.400 -0.034 0.000 2.209 400 K HA 0.645 4.965 4.320 -0.000 0.000 0.238 400 K C 1.322 177.884 176.600 -0.064 0.000 1.028 400 K CA 0.078 56.328 56.287 -0.061 0.000 0.935 400 K CB 1.367 33.814 32.500 -0.088 0.000 1.162 400 K HN 0.586 nan 8.250 nan 0.000 0.485 401 E N 0.581 120.744 120.200 -0.062 0.000 2.119 401 E HA -0.289 4.061 4.350 -0.000 0.000 0.221 401 E C -0.226 176.345 176.600 -0.049 0.000 1.062 401 E CA 2.425 58.795 56.400 -0.050 0.000 0.894 401 E CB -0.279 29.400 29.700 -0.036 0.000 0.785 401 E HN 0.762 nan 8.360 nan 0.000 0.472 402 D N -0.458 119.914 120.400 -0.046 0.000 2.772 402 D HA 0.058 4.698 4.640 -0.000 0.000 0.273 402 D C 0.433 176.692 176.300 -0.069 0.000 1.233 402 D CA -0.376 53.602 54.000 -0.037 0.000 0.984 402 D CB -0.134 40.664 40.800 -0.003 0.000 1.000 402 D HN 0.212 nan 8.370 nan 0.000 0.514 403 F N 0.616 120.376 119.950 -0.316 0.000 2.186 403 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 403 F C 1.061 176.666 175.800 -0.325 0.000 1.090 403 F CA 1.087 58.881 58.000 -0.344 0.000 1.307 403 F CB -0.040 38.642 39.000 -0.530 0.000 1.019 403 F HN 0.048 nan 8.300 nan 0.000 0.489 404 F N 1.226 120.996 119.950 -0.300 0.000 2.075 404 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 404 F C 2.701 178.069 175.800 -0.720 0.000 1.113 404 F CA 1.699 59.301 58.000 -0.662 0.000 1.218 404 F CB -1.446 36.913 39.000 -1.068 0.000 0.984 404 F HN 0.110 nan 8.300 nan 0.000 0.472 405 E N -0.796 119.155 120.200 -0.415 0.000 2.110 405 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 405 E C 2.261 178.695 176.600 -0.278 0.000 0.988 405 E CA 1.266 57.381 56.400 -0.474 0.000 0.804 405 E CB -0.460 29.053 29.700 -0.311 0.000 0.745 405 E HN 0.472 nan 8.360 nan 0.000 0.458 406 Y N 0.734 120.856 120.300 -0.297 0.000 2.200 406 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 406 Y C 2.169 177.947 175.900 -0.204 0.000 1.137 406 Y CA 1.481 59.451 58.100 -0.216 0.000 1.163 406 Y CB -0.604 37.738 38.460 -0.197 0.000 0.988 406 Y HN 0.140 nan 8.280 nan 0.000 0.518 407 A N 0.015 122.595 122.820 -0.400 0.000 1.948 407 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 407 A C 2.082 179.742 177.584 0.126 0.000 1.177 407 A CA 2.218 54.081 52.037 -0.289 0.000 0.636 407 A CB -0.639 17.986 19.000 -0.625 0.000 0.815 407 A HN 0.682 nan 8.150 nan 0.000 0.449 408 Q N -1.265 118.505 119.800 -0.050 0.000 2.163 408 Q HA 0.016 4.356 4.340 -0.000 0.000 0.198 408 Q C 1.792 177.501 176.000 -0.486 0.000 0.954 408 Q CA 0.640 56.309 55.803 -0.223 0.000 0.851 408 Q CB -0.254 28.491 28.738 0.010 0.000 0.928 408 Q HN 0.638 nan 8.270 nan 0.000 0.459 409 G N 0.297 108.941 108.800 -0.260 0.000 3.318 409 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.230 409 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.230 409 G C 0.743 175.441 174.900 -0.338 0.000 1.317 409 G CA 0.036 45.004 45.100 -0.221 0.000 1.197 409 G HN 0.167 nan 8.290 nan 0.000 0.514 410 M N -0.471 118.904 119.600 -0.375 0.000 2.940 410 M HA 0.250 4.729 4.480 -0.000 0.000 0.248 410 M C 1.730 177.962 176.300 -0.114 0.000 1.379 410 M CA 0.716 55.887 55.300 -0.214 0.000 1.262 410 M CB 0.348 32.954 32.600 0.010 0.000 1.201 410 M HN 0.294 nan 8.290 nan 0.000 0.553 411 F N -0.486 119.376 119.950 -0.146 0.000 2.776 411 F HA 0.344 4.870 4.527 -0.001 0.000 0.300 411 F C 0.336 176.061 175.800 -0.124 0.000 1.116 411 F CA -0.614 57.279 58.000 -0.179 0.000 1.375 411 F CB -0.572 38.237 39.000 -0.318 0.000 1.109 411 F HN -0.079 nan 8.300 nan 0.000 0.585 412 L N 0.000 120.984 121.223 -0.398 0.000 2.949 412 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 412 L CA 0.000 54.689 54.840 -0.251 0.000 0.813 412 L CB 0.000 41.882 42.059 -0.296 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502