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 3jva_1_H DATA FIRST_RESID 1 DATA SEQUENCE MKIKQVHVRA SKIKLKETXX XXXXXXESAD SAIVEIETEE GLVGYGEGGP DATA SEQUENCE GIFITGETLA GTLETIELFG QAIIGLNPFN IEKIHEVMDK ISAFAPAAKA DATA SEQUENCE AIDIACYDLM GQKAQLPLYQ LLGGYDNQVI TDITLGIDEP NVMAQKAVEK DATA SEQUENCE VKLGFDTLKI KVGTGIEADI ARVKAIREAV GFDIKLRLDA NQAWTPKDAV DATA SEQUENCE KAIQALADYQ IELVEQPVKR RDLEGLKYVT SQVNTTIMAD ESCFDAQDAL DATA SEQUENCE ELVKKGTVDV INIKLMKCGG IHEALKINQI CETAGIECMI GCMAEETTIG DATA SEQUENCE ITAAAHLAAA QKNITRADLD ATFGLETAPV TGGVSLEAKP LLELGEAAGL DATA SEQUENCE GISH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 K N 4.870 125.275 120.400 0.008 0.000 2.468 2 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 2 K C -1.150 175.437 176.600 -0.021 0.000 0.932 2 K CA -0.780 55.502 56.287 -0.008 0.000 0.794 2 K CB 2.706 35.201 32.500 -0.008 0.000 1.241 2 K HN 0.650 nan 8.250 nan 0.000 0.428 3 I N 3.225 123.774 120.570 -0.035 0.000 2.533 3 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 3 I C 1.504 177.602 176.117 -0.032 0.000 1.109 3 I CA 0.416 61.690 61.300 -0.043 0.000 1.412 3 I CB 0.646 38.611 38.000 -0.058 0.000 1.396 3 I HN 0.683 nan 8.210 nan 0.000 0.543 4 K N 6.250 126.634 120.400 -0.026 0.000 2.141 4 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 4 K C 0.165 176.755 176.600 -0.018 0.000 1.045 4 K CA 0.659 56.936 56.287 -0.017 0.000 0.971 4 K CB 0.481 32.976 32.500 -0.007 0.000 0.795 4 K HN 0.774 nan 8.250 nan 0.000 0.459 5 Q N -0.385 119.406 119.800 -0.015 0.000 2.522 5 Q HA 0.415 4.755 4.340 -0.000 0.000 0.285 5 Q C -1.567 174.417 176.000 -0.026 0.000 0.982 5 Q CA -1.103 54.684 55.803 -0.026 0.000 0.805 5 Q CB 2.252 30.999 28.738 0.015 0.000 1.457 5 Q HN -0.097 nan 8.270 nan 0.000 0.394 6 V N 1.364 121.224 119.914 -0.091 0.000 2.531 6 V HA 0.456 4.576 4.120 -0.000 0.000 0.301 6 V C -1.310 174.682 176.094 -0.170 0.000 1.034 6 V CA -0.585 61.672 62.300 -0.072 0.000 0.865 6 V CB 1.512 33.298 31.823 -0.062 0.000 0.995 6 V HN 0.767 nan 8.190 nan 0.000 0.424 7 H N 1.870 120.911 119.070 -0.049 0.000 2.621 7 H HA 0.852 5.408 4.556 -0.000 0.000 0.360 7 H C -0.747 174.557 175.328 -0.040 0.000 1.163 7 H CA -0.520 55.505 56.048 -0.039 0.000 1.194 7 H CB 2.207 31.949 29.762 -0.035 0.000 1.649 7 H HN 0.501 nan 8.280 nan 0.000 0.532 8 V N 2.786 122.748 119.914 0.080 0.000 2.932 8 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 8 V C -1.533 174.576 176.094 0.024 0.000 1.147 8 V CA -0.671 61.646 62.300 0.029 0.000 0.951 8 V CB 1.793 33.611 31.823 -0.008 0.000 1.031 8 V HN 0.981 nan 8.190 nan 0.000 0.426 9 R N 5.009 125.511 120.500 0.004 0.000 2.698 9 R HA 0.906 5.245 4.340 -0.000 0.000 0.275 9 R C -0.736 175.555 176.300 -0.014 0.000 1.001 9 R CA -0.401 55.697 56.100 -0.004 0.000 0.896 9 R CB 2.045 32.337 30.300 -0.013 0.000 1.218 9 R HN 0.996 nan 8.270 nan 0.000 0.462 10 A N 1.388 124.201 122.820 -0.011 0.000 2.388 10 A HA 0.432 4.752 4.320 -0.000 0.000 0.257 10 A C -0.288 177.289 177.584 -0.011 0.000 1.095 10 A CA -0.252 51.778 52.037 -0.012 0.000 0.791 10 A CB 0.907 19.902 19.000 -0.008 0.000 1.029 10 A HN 0.673 nan 8.150 nan 0.000 0.489 11 S N 1.077 116.770 115.700 -0.011 0.000 2.532 11 S HA 0.593 5.063 4.470 -0.000 0.000 0.299 11 S C -0.776 173.823 174.600 -0.002 0.000 1.105 11 S CA -0.719 57.475 58.200 -0.009 0.000 1.018 11 S CB 0.842 64.032 63.200 -0.016 0.000 1.021 11 S HN 0.732 nan 8.310 nan 0.000 0.483 12 K N 5.465 125.868 120.400 0.004 0.000 2.579 12 K HA 0.476 4.796 4.320 -0.000 0.000 0.250 12 K C -1.429 175.177 176.600 0.010 0.000 0.952 12 K CA -0.648 55.644 56.287 0.008 0.000 0.857 12 K CB 0.599 33.104 32.500 0.009 0.000 1.123 12 K HN 0.548 nan 8.250 nan 0.000 0.433 13 I N 3.765 124.341 120.570 0.010 0.000 2.378 13 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 13 I C 0.020 176.145 176.117 0.013 0.000 0.992 13 I CA -1.004 60.303 61.300 0.012 0.000 1.154 13 I CB 1.345 39.351 38.000 0.010 0.000 1.315 13 I HN 0.562 nan 8.210 nan 0.000 0.448 14 K N 6.474 126.882 120.400 0.014 0.000 2.412 14 K HA 0.287 4.607 4.320 -0.000 0.000 0.281 14 K C -0.788 175.821 176.600 0.015 0.000 1.027 14 K CA 0.121 56.416 56.287 0.014 0.000 0.989 14 K CB 0.346 32.854 32.500 0.013 0.000 0.935 14 K HN 0.501 nan 8.250 nan 0.000 0.475 15 L N 5.383 126.614 121.223 0.014 0.000 2.375 15 L HA 0.219 4.559 4.340 -0.000 0.000 0.271 15 L C 1.363 178.241 176.870 0.014 0.000 1.107 15 L CA -0.380 54.469 54.840 0.015 0.000 0.806 15 L CB 1.062 43.128 42.059 0.012 0.000 1.146 15 L HN 0.760 nan 8.230 nan 0.000 0.447 16 K N 0.773 121.185 120.400 0.019 0.000 2.148 16 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 16 K C -0.047 176.559 176.600 0.009 0.000 1.050 16 K CA 0.971 57.268 56.287 0.017 0.000 0.942 16 K CB 0.193 32.709 32.500 0.026 0.000 0.724 16 K HN 0.475 nan 8.250 nan 0.000 0.446 17 E N 0.113 120.317 120.200 0.007 0.000 2.293 17 E HA 0.153 4.503 4.350 -0.000 0.000 0.270 17 E C -0.711 175.886 176.600 -0.005 0.000 0.879 17 E CA -0.300 56.099 56.400 -0.001 0.000 0.756 17 E CB 2.132 31.829 29.700 -0.005 0.000 1.208 17 E HN -0.114 nan 8.360 nan 0.000 0.428 28 S N -0.007 115.703 115.700 0.018 0.000 2.615 28 S HA 0.839 5.309 4.470 -0.000 0.000 0.269 28 S C -1.048 173.567 174.600 0.024 0.000 1.161 28 S CA -0.468 57.743 58.200 0.018 0.000 0.817 28 S CB 1.747 64.957 63.200 0.016 0.000 1.131 28 S HN 0.696 nan 8.310 nan 0.000 0.467 29 A N 1.209 124.040 122.820 0.018 0.000 2.253 29 A HA 0.622 4.942 4.320 -0.000 0.000 0.316 29 A C -0.808 176.783 177.584 0.011 0.000 1.327 29 A CA -0.554 51.493 52.037 0.017 0.000 0.917 29 A CB -0.082 18.923 19.000 0.007 0.000 1.162 29 A HN 0.706 nan 8.150 nan 0.000 0.535 30 D N 2.420 122.828 120.400 0.012 0.000 2.349 30 D HA 0.497 5.137 4.640 -0.000 0.000 0.232 30 D C -0.110 176.186 176.300 -0.007 0.000 1.071 30 D CA 0.349 54.352 54.000 0.005 0.000 0.832 30 D CB 1.756 42.562 40.800 0.010 0.000 1.086 30 D HN 0.615 nan 8.370 nan 0.000 0.504 31 S N 0.077 115.770 115.700 -0.012 0.000 2.671 31 S HA 0.794 5.264 4.470 -0.000 0.000 0.277 31 S C -1.004 173.584 174.600 -0.020 0.000 1.165 31 S CA -1.015 57.173 58.200 -0.020 0.000 0.822 31 S CB 1.931 65.119 63.200 -0.021 0.000 1.150 31 S HN 0.365 nan 8.310 nan 0.000 0.479 32 A N 0.975 123.781 122.820 -0.023 0.000 2.276 32 A HA 0.762 5.082 4.320 -0.000 0.000 0.316 32 A C -0.534 177.042 177.584 -0.013 0.000 1.229 32 A CA -0.777 51.247 52.037 -0.021 0.000 0.851 32 A CB -0.074 18.909 19.000 -0.028 0.000 1.165 32 A HN 0.780 nan 8.150 nan 0.000 0.513 33 I N 3.072 123.634 120.570 -0.012 0.000 2.354 33 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 33 I C -0.599 175.526 176.117 0.012 0.000 0.989 33 I CA -0.684 60.616 61.300 0.001 0.000 1.188 33 I CB 1.848 39.834 38.000 -0.024 0.000 1.342 33 I HN 0.307 nan 8.210 nan 0.000 0.457 34 V N 6.201 126.135 119.914 0.032 0.000 2.581 34 V HA 0.393 4.512 4.120 -0.000 0.000 0.303 34 V C -0.273 175.818 176.094 -0.005 0.000 1.041 34 V CA -0.595 61.716 62.300 0.019 0.000 0.907 34 V CB 2.024 33.852 31.823 0.009 0.000 0.994 34 V HN 0.677 nan 8.190 nan 0.000 0.442 35 E N 4.182 124.355 120.200 -0.044 0.000 2.218 35 E HA 0.551 4.901 4.350 -0.000 0.000 0.263 35 E C -1.364 175.165 176.600 -0.119 0.000 0.879 35 E CA -0.436 55.850 56.400 -0.191 0.000 0.762 35 E CB 2.511 32.106 29.700 -0.175 0.000 1.166 35 E HN 0.509 nan 8.360 nan 0.000 0.415 36 I N 2.519 122.981 120.570 -0.180 0.000 2.362 36 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 36 I C -0.124 175.917 176.117 -0.127 0.000 0.994 36 I CA -0.472 60.760 61.300 -0.113 0.000 1.158 36 I CB 1.635 39.569 38.000 -0.111 0.000 1.315 36 I HN 0.450 nan 8.210 nan 0.000 0.451 37 E N 4.676 124.835 120.200 -0.069 0.000 2.195 37 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 37 E C -0.612 175.961 176.600 -0.044 0.000 0.923 37 E CA -0.580 55.783 56.400 -0.061 0.000 0.790 37 E CB 1.771 31.454 29.700 -0.028 0.000 1.155 37 E HN 0.668 nan 8.360 nan 0.000 0.402 38 T N 0.818 115.347 114.554 -0.042 0.000 2.927 38 T HA 0.216 4.566 4.350 -0.000 0.000 0.281 38 T C 1.023 175.713 174.700 -0.016 0.000 0.998 38 T CA -0.757 61.325 62.100 -0.030 0.000 1.019 38 T CB 1.268 70.120 68.868 -0.026 0.000 1.061 38 T HN 0.402 nan 8.240 nan 0.000 0.518 39 E N 0.661 120.854 120.200 -0.011 0.000 2.160 39 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 39 E C 1.574 178.173 176.600 -0.002 0.000 0.991 39 E CA 1.350 57.747 56.400 -0.005 0.000 0.810 39 E CB -0.051 29.647 29.700 -0.004 0.000 0.742 39 E HN 0.791 nan 8.360 nan 0.000 0.466 40 E N -0.787 119.413 120.200 -0.001 0.000 2.476 40 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 40 E C 0.859 177.459 176.600 0.000 0.000 1.064 40 E CA 0.352 56.753 56.400 0.002 0.000 0.866 40 E CB 0.393 30.097 29.700 0.006 0.000 0.952 40 E HN 0.349 nan 8.360 nan 0.000 0.492 41 G N 0.905 109.702 108.800 -0.005 0.000 2.195 41 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 41 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 41 G C 0.064 174.957 174.900 -0.012 0.000 0.990 41 G CA -0.375 44.721 45.100 -0.006 0.000 0.639 41 G HN 0.075 nan 8.290 nan 0.000 0.514 42 L N 0.989 122.202 121.223 -0.017 0.000 2.439 42 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 42 L C 0.615 177.449 176.870 -0.061 0.000 1.179 42 L CA -0.234 54.591 54.840 -0.025 0.000 0.828 42 L CB 1.649 43.695 42.059 -0.022 0.000 1.106 42 L HN 0.028 nan 8.230 nan 0.000 0.467 43 V N 1.821 121.686 119.914 -0.082 0.000 2.483 43 V HA 0.711 4.831 4.120 -0.000 0.000 0.297 43 V C 0.354 176.282 176.094 -0.277 0.000 1.027 43 V CA -0.676 61.508 62.300 -0.195 0.000 0.855 43 V CB 1.468 33.158 31.823 -0.221 0.000 0.995 43 V HN 0.845 nan 8.190 nan 0.000 0.424 44 G N 2.987 111.599 108.800 -0.314 0.000 2.388 44 G HA2 0.640 4.600 3.960 -0.000 0.000 0.330 44 G HA3 0.640 4.600 3.960 -0.000 0.000 0.330 44 G C -1.581 173.077 174.900 -0.404 0.000 1.142 44 G CA -0.372 44.579 45.100 -0.248 0.000 0.908 44 G HN 0.481 nan 8.290 nan 0.000 0.473 45 Y N 0.138 120.429 120.300 -0.016 0.000 2.360 45 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 45 Y C 0.838 176.731 175.900 -0.011 0.000 1.039 45 Y CA -0.194 57.899 58.100 -0.012 0.000 1.109 45 Y CB 2.572 41.029 38.460 -0.006 0.000 1.201 45 Y HN 0.758 nan 8.280 nan 0.000 0.458 46 G N 1.397 110.268 108.800 0.119 0.000 2.680 46 G HA2 0.631 4.591 3.960 -0.000 0.000 0.290 46 G HA3 0.631 4.591 3.960 -0.000 0.000 0.290 46 G C -1.922 173.014 174.900 0.060 0.000 1.355 46 G CA -0.804 44.339 45.100 0.072 0.000 0.903 46 G HN 0.523 nan 8.290 nan 0.000 0.474 47 E N -0.824 119.398 120.200 0.036 0.000 2.343 47 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 47 E C -0.851 175.750 176.600 0.001 0.000 0.910 47 E CA -1.034 55.375 56.400 0.016 0.000 0.757 47 E CB 2.050 31.756 29.700 0.010 0.000 1.218 47 E HN 0.790 nan 8.360 nan 0.000 0.435 48 G N 1.594 110.387 108.800 -0.011 0.000 2.660 48 G HA2 0.545 4.505 3.960 -0.000 0.000 0.305 48 G HA3 0.545 4.505 3.960 -0.000 0.000 0.305 48 G C -0.474 174.402 174.900 -0.040 0.000 1.329 48 G CA -0.554 44.531 45.100 -0.026 0.000 1.000 48 G HN 0.428 nan 8.290 nan 0.000 0.514 49 G N 3.843 112.612 108.800 -0.052 0.000 2.607 49 G HA2 0.603 4.562 3.960 -0.000 0.000 0.332 49 G HA3 0.603 4.562 3.960 -0.000 0.000 0.332 49 G C -2.379 172.468 174.900 -0.089 0.000 1.046 49 G CA -1.302 43.762 45.100 -0.060 0.000 1.099 49 G HN 0.424 nan 8.290 nan 0.000 0.451 50 P HA 0.234 nan 4.420 nan 0.000 0.287 50 P C 0.236 177.439 177.300 -0.161 0.000 1.307 50 P CA -0.053 62.980 63.100 -0.111 0.000 0.777 50 P CB 1.849 33.501 31.700 -0.080 0.000 0.883 51 G N 3.744 112.389 108.800 -0.259 0.000 2.655 51 G HA2 0.198 4.158 3.960 -0.000 0.000 0.334 51 G HA3 0.198 4.158 3.960 -0.000 0.000 0.334 51 G C 0.844 175.434 174.900 -0.516 0.000 1.099 51 G CA -0.586 44.191 45.100 -0.538 0.000 1.075 51 G HN 0.563 nan 8.290 nan 0.000 0.463 52 I N 2.551 122.916 120.570 -0.342 0.000 2.208 52 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 52 I C 2.238 178.308 176.117 -0.079 0.000 1.097 52 I CA 1.494 62.725 61.300 -0.115 0.000 1.363 52 I CB 0.119 38.138 38.000 0.032 0.000 1.051 52 I HN 0.614 nan 8.210 nan 0.000 0.413 53 F N -0.558 119.418 119.950 0.043 0.000 2.661 53 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 53 F C 1.731 177.570 175.800 0.066 0.000 1.137 53 F CA 0.539 58.564 58.000 0.043 0.000 1.454 53 F CB -0.811 38.202 39.000 0.022 0.000 1.103 53 F HN -0.035 nan 8.300 nan 0.000 0.577 54 I N 0.254 120.685 120.570 -0.231 0.000 3.136 54 I HA -0.037 4.133 4.170 -0.000 0.000 0.262 54 I C 2.199 178.416 176.117 0.166 0.000 1.132 54 I CA 1.212 62.501 61.300 -0.019 0.000 1.450 54 I CB -0.134 37.771 38.000 -0.159 0.000 1.315 54 I HN 0.231 nan 8.210 nan 0.000 0.460 55 T N -2.904 111.709 114.554 0.098 0.000 2.985 55 T HA 0.344 4.694 4.350 -0.000 0.000 0.254 55 T C 1.507 176.388 174.700 0.301 0.000 1.021 55 T CA 0.552 62.860 62.100 0.347 0.000 0.957 55 T CB 0.999 70.004 68.868 0.228 0.000 1.047 55 T HN 0.467 nan 8.240 nan 0.000 0.511 56 G N 1.375 110.250 108.800 0.126 0.000 2.199 56 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 56 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 56 G C -0.198 174.754 174.900 0.087 0.000 0.982 56 G CA 0.073 45.241 45.100 0.113 0.000 0.632 56 G HN 0.659 nan 8.290 nan 0.000 0.529 57 E N 1.608 121.842 120.200 0.057 0.000 2.338 57 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 57 E C 0.841 177.426 176.600 -0.026 0.000 1.029 57 E CA 0.512 56.915 56.400 0.005 0.000 0.872 57 E CB 0.763 30.434 29.700 -0.048 0.000 1.015 57 E HN 0.446 nan 8.360 nan 0.000 0.417 58 T N -0.139 114.404 114.554 -0.018 0.000 2.952 58 T HA 0.214 4.564 4.350 -0.000 0.000 0.286 58 T C 0.716 175.398 174.700 -0.031 0.000 1.024 58 T CA -0.916 61.174 62.100 -0.018 0.000 1.029 58 T CB 1.139 70.004 68.868 -0.004 0.000 1.094 58 T HN 0.303 nan 8.240 nan 0.000 0.515 59 L N 1.618 122.827 121.223 -0.024 0.000 2.056 59 L HA 0.192 4.532 4.340 -0.000 0.000 0.207 59 L C 2.722 179.571 176.870 -0.034 0.000 1.078 59 L CA 2.361 57.183 54.840 -0.029 0.000 0.749 59 L CB -1.534 40.514 42.059 -0.018 0.000 0.901 59 L HN 0.937 nan 8.230 nan 0.000 0.433 60 A N -0.496 122.308 122.820 -0.027 0.000 1.877 60 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 60 A C 2.334 179.891 177.584 -0.046 0.000 1.186 60 A CA 1.658 53.676 52.037 -0.031 0.000 0.620 60 A CB -1.587 17.401 19.000 -0.020 0.000 0.822 60 A HN 0.523 nan 8.150 nan 0.000 0.443 61 G N -1.462 107.312 108.800 -0.044 0.000 2.408 61 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 61 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 61 G C 1.548 176.391 174.900 -0.095 0.000 1.150 61 G CA 1.579 46.643 45.100 -0.059 0.000 0.776 61 G HN 0.433 nan 8.290 nan 0.000 0.542 62 T N 1.416 115.918 114.554 -0.087 0.000 2.746 62 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 62 T C 2.433 177.060 174.700 -0.121 0.000 1.039 62 T CA 0.833 62.869 62.100 -0.108 0.000 1.142 62 T CB -0.188 68.632 68.868 -0.079 0.000 0.866 62 T HN 0.147 nan 8.240 nan 0.000 0.444 63 L N 0.693 121.862 121.223 -0.091 0.000 2.017 63 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 63 L C 2.793 179.594 176.870 -0.116 0.000 1.073 63 L CA 1.625 56.414 54.840 -0.085 0.000 0.745 63 L CB -0.530 41.494 42.059 -0.058 0.000 0.894 63 L HN 0.349 nan 8.230 nan 0.000 0.432 64 E N -0.256 119.874 120.200 -0.117 0.000 2.077 64 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 64 E C 1.953 178.425 176.600 -0.213 0.000 0.989 64 E CA 1.890 58.211 56.400 -0.131 0.000 0.800 64 E CB 0.074 29.712 29.700 -0.102 0.000 0.746 64 E HN 0.378 nan 8.360 nan 0.000 0.452 65 T N 1.003 115.382 114.554 -0.292 0.000 2.777 65 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 65 T C 1.882 176.127 174.700 -0.759 0.000 1.040 65 T CA 1.203 62.970 62.100 -0.555 0.000 1.141 65 T CB -0.168 68.353 68.868 -0.579 0.000 0.868 65 T HN 0.184 nan 8.240 nan 0.000 0.444 66 I N 1.068 121.374 120.570 -0.441 0.000 2.208 66 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 66 I C 2.643 178.669 176.117 -0.151 0.000 1.097 66 I CA 1.394 62.551 61.300 -0.239 0.000 1.363 66 I CB -0.377 37.568 38.000 -0.092 0.000 1.051 66 I HN 0.350 nan 8.210 nan 0.000 0.413 67 E N 0.693 120.799 120.200 -0.156 0.000 2.085 67 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 67 E C 2.336 178.883 176.600 -0.089 0.000 0.994 67 E CA 1.199 57.536 56.400 -0.105 0.000 0.801 67 E CB -0.144 29.497 29.700 -0.099 0.000 0.743 67 E HN 0.488 nan 8.360 nan 0.000 0.453 68 L N 0.094 121.232 121.223 -0.143 0.000 2.046 68 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 68 L C 2.370 179.279 176.870 0.066 0.000 1.077 68 L CA 0.775 55.569 54.840 -0.077 0.000 0.747 68 L CB -0.348 41.630 42.059 -0.136 0.000 0.896 68 L HN 0.098 nan 8.230 nan 0.000 0.432 69 F N 0.412 120.326 119.950 -0.061 0.000 2.102 69 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 69 F C 2.554 178.307 175.800 -0.078 0.000 1.105 69 F CA 0.957 58.914 58.000 -0.073 0.000 1.239 69 F CB -1.734 37.214 39.000 -0.086 0.000 0.991 69 F HN 0.022 nan 8.300 nan 0.000 0.474 70 G N -0.710 108.164 108.800 0.123 0.000 2.476 70 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 70 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 70 G C 1.591 176.489 174.900 -0.004 0.000 1.164 70 G CA 0.980 46.093 45.100 0.023 0.000 0.768 70 G HN 0.432 nan 8.290 nan 0.000 0.560 71 Q N 0.207 120.005 119.800 -0.004 0.000 2.124 71 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 71 Q C 2.644 178.641 176.000 -0.004 0.000 0.977 71 Q CA 1.616 57.410 55.803 -0.015 0.000 0.850 71 Q CB -0.319 28.409 28.738 -0.017 0.000 0.901 71 Q HN 0.425 nan 8.270 nan 0.000 0.429 72 A N 0.957 123.788 122.820 0.019 0.000 2.119 72 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 72 A C 1.792 179.364 177.584 -0.020 0.000 1.152 72 A CA 0.863 52.906 52.037 0.009 0.000 0.708 72 A CB -0.466 18.556 19.000 0.036 0.000 0.805 72 A HN 0.647 nan 8.150 nan 0.000 0.460 73 I N -3.274 117.278 120.570 -0.029 0.000 3.928 73 I HA 0.292 4.462 4.170 -0.000 0.000 0.335 73 I C -0.456 175.631 176.117 -0.049 0.000 1.325 73 I CA -0.627 60.639 61.300 -0.056 0.000 1.107 73 I CB -0.015 37.934 38.000 -0.086 0.000 1.014 73 I HN -0.143 nan 8.210 nan 0.000 0.400 74 I N 3.616 124.163 120.570 -0.038 0.000 2.683 74 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 74 I C 1.549 177.647 176.117 -0.032 0.000 1.175 74 I CA 1.357 62.635 61.300 -0.036 0.000 1.429 74 I CB -0.173 37.808 38.000 -0.032 0.000 1.371 74 I HN 0.611 nan 8.210 nan 0.000 0.569 75 G N 5.517 114.299 108.800 -0.030 0.000 2.241 75 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 75 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 75 G C 0.311 175.195 174.900 -0.026 0.000 0.998 75 G CA -0.304 44.782 45.100 -0.025 0.000 0.621 75 G HN 0.461 nan 8.290 nan 0.000 0.519 76 L N 0.654 121.855 121.223 -0.037 0.000 2.456 76 L HA 0.419 4.759 4.340 -0.000 0.000 0.257 76 L C 0.607 177.454 176.870 -0.037 0.000 1.162 76 L CA -0.898 53.918 54.840 -0.041 0.000 0.808 76 L CB 0.596 42.619 42.059 -0.060 0.000 1.136 76 L HN 0.178 nan 8.230 nan 0.000 0.466 77 N N 1.441 120.127 118.700 -0.023 0.000 2.434 77 N HA 0.186 4.926 4.740 -0.000 0.000 0.272 77 N C -2.002 173.485 175.510 -0.038 0.000 1.040 77 N CA -1.816 51.237 53.050 0.004 0.000 0.956 77 N CB 1.893 40.413 38.487 0.054 0.000 1.108 77 N HN 0.214 nan 8.380 nan 0.000 0.481 78 P HA -0.060 nan 4.420 nan 0.000 0.218 78 P C 0.773 177.879 177.300 -0.324 0.000 1.146 78 P CA 1.133 64.088 63.100 -0.242 0.000 0.813 78 P CB 0.046 31.556 31.700 -0.317 0.000 0.778 79 F N -1.348 118.524 119.950 -0.130 0.000 2.502 79 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 79 F C 1.411 177.142 175.800 -0.116 0.000 1.111 79 F CA 0.730 58.654 58.000 -0.127 0.000 1.445 79 F CB -0.753 38.198 39.000 -0.081 0.000 1.081 79 F HN -0.120 nan 8.300 nan 0.000 0.558 80 N N 1.365 120.088 118.700 0.038 0.000 3.254 80 N HA -0.034 4.706 4.740 -0.000 0.000 0.308 80 N C 1.356 176.817 175.510 -0.082 0.000 1.281 80 N CA 0.122 53.169 53.050 -0.006 0.000 1.212 80 N CB -0.442 38.037 38.487 -0.013 0.000 1.478 80 N HN 0.152 nan 8.380 nan 0.000 0.548 81 I N 0.626 121.130 120.570 -0.111 0.000 2.567 81 I HA -0.144 4.026 4.170 -0.000 0.000 0.257 81 I C 1.806 177.797 176.117 -0.210 0.000 1.184 81 I CA 1.251 62.440 61.300 -0.184 0.000 1.451 81 I CB 0.149 38.023 38.000 -0.210 0.000 1.089 81 I HN 0.281 nan 8.210 nan 0.000 0.441 82 E N 0.428 120.555 120.200 -0.121 0.000 2.047 82 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 82 E C 2.140 178.696 176.600 -0.073 0.000 0.987 82 E CA 1.213 57.561 56.400 -0.087 0.000 0.799 82 E CB -0.281 29.431 29.700 0.019 0.000 0.752 82 E HN 0.526 nan 8.360 nan 0.000 0.449 83 K N 0.573 120.933 120.400 -0.066 0.000 2.103 83 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 83 K C 2.146 178.677 176.600 -0.115 0.000 1.052 83 K CA 0.506 56.752 56.287 -0.068 0.000 0.945 83 K CB 0.066 32.534 32.500 -0.054 0.000 0.722 83 K HN -0.038 nan 8.250 nan 0.000 0.443 84 I N 1.500 121.974 120.570 -0.161 0.000 2.163 84 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 84 I C 2.300 178.210 176.117 -0.344 0.000 1.085 84 I CA 1.654 62.802 61.300 -0.254 0.000 1.347 84 I CB -1.329 36.492 38.000 -0.298 0.000 1.044 84 I HN 0.362 nan 8.210 nan 0.000 0.408 85 H N 0.169 119.077 119.070 -0.270 0.000 2.428 85 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 85 H C 2.127 177.347 175.328 -0.181 0.000 1.062 85 H CA 1.371 57.269 56.048 -0.249 0.000 1.350 85 H CB 0.172 29.769 29.762 -0.274 0.000 1.403 85 H HN 0.470 nan 8.280 nan 0.000 0.533 86 E N 0.816 120.990 120.200 -0.044 0.000 2.051 86 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 86 E C 2.265 178.823 176.600 -0.069 0.000 0.991 86 E CA 1.135 57.515 56.400 -0.033 0.000 0.799 86 E CB 0.182 29.867 29.700 -0.026 0.000 0.748 86 E HN 0.090 nan 8.360 nan 0.000 0.449 87 V N 1.217 121.061 119.914 -0.116 0.000 2.295 87 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 87 V C 2.505 178.492 176.094 -0.179 0.000 1.049 87 V CA 2.034 64.261 62.300 -0.122 0.000 1.024 87 V CB -0.435 31.308 31.823 -0.133 0.000 0.648 87 V HN 0.394 nan 8.190 nan 0.000 0.447 88 M N -0.451 118.923 119.600 -0.377 0.000 2.159 88 M HA -0.170 4.309 4.480 -0.000 0.000 0.263 88 M C 1.890 178.052 176.300 -0.231 0.000 1.063 88 M CA 1.691 56.584 55.300 -0.678 0.000 1.110 88 M CB -0.660 31.231 32.600 -1.180 0.000 1.374 88 M HN 0.321 nan 8.290 nan 0.000 0.411 89 D N 0.519 120.853 120.400 -0.110 0.000 2.219 89 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 89 D C 1.862 178.189 176.300 0.044 0.000 0.970 89 D CA 1.076 55.085 54.000 0.015 0.000 0.851 89 D CB -0.150 40.673 40.800 0.039 0.000 0.943 89 D HN 0.341 nan 8.370 nan 0.000 0.488 90 K N 0.091 120.503 120.400 0.020 0.000 2.097 90 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 90 K C 2.182 178.823 176.600 0.069 0.000 1.050 90 K CA 0.533 56.842 56.287 0.037 0.000 0.938 90 K CB 0.161 32.671 32.500 0.017 0.000 0.718 90 K HN 0.160 nan 8.250 nan 0.000 0.442 91 I N -0.214 120.420 120.570 0.106 0.000 2.235 91 I HA -0.128 4.042 4.170 -0.000 0.000 0.241 91 I C 1.166 177.395 176.117 0.186 0.000 1.085 91 I CA 0.525 61.928 61.300 0.171 0.000 1.378 91 I CB 0.174 38.361 38.000 0.312 0.000 1.076 91 I HN -0.067 nan 8.210 nan 0.000 0.415 92 S N -0.273 115.582 115.700 0.258 0.000 2.519 92 S HA 0.593 5.063 4.470 -0.000 0.000 0.309 92 S C 0.556 175.266 174.600 0.184 0.000 1.100 92 S CA -0.421 57.905 58.200 0.210 0.000 1.059 92 S CB 1.790 65.143 63.200 0.254 0.000 1.008 92 S HN 0.224 nan 8.310 nan 0.000 0.478 93 A N 3.845 126.763 122.820 0.164 0.000 2.066 93 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 93 A C 0.266 178.024 177.584 0.289 0.000 1.157 93 A CA 0.709 52.853 52.037 0.178 0.000 0.670 93 A CB -0.222 18.860 19.000 0.137 0.000 0.804 93 A HN 0.959 nan 8.150 nan 0.000 0.453 94 F N -2.001 118.005 119.950 0.092 0.000 2.881 94 F HA 0.500 5.027 4.527 0.000 0.000 0.348 94 F C -0.618 175.245 175.800 0.106 0.000 1.240 94 F CA -0.319 57.740 58.000 0.099 0.000 1.130 94 F CB 0.971 40.015 39.000 0.073 0.000 1.417 94 F HN 0.149 nan 8.300 nan 0.000 0.585 95 A N 7.451 130.004 122.820 -0.445 0.000 3.134 95 A HA 0.368 4.688 4.320 -0.000 0.000 0.237 95 A C -2.471 174.952 177.584 -0.268 0.000 1.233 95 A CA -0.501 51.330 52.037 -0.344 0.000 1.112 95 A CB -0.226 18.736 19.000 -0.063 0.000 1.365 95 A HN 0.387 nan 8.150 nan 0.000 0.796 96 P HA -0.245 nan 4.420 nan 0.000 0.216 96 P C 1.620 178.850 177.300 -0.116 0.000 1.153 96 P CA 2.185 65.157 63.100 -0.213 0.000 0.858 96 P CB 0.209 31.768 31.700 -0.235 0.000 0.789 97 A N 0.584 123.319 122.820 -0.142 0.000 1.877 97 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 97 A C 2.562 180.129 177.584 -0.028 0.000 1.186 97 A CA 2.277 54.263 52.037 -0.085 0.000 0.620 97 A CB -1.554 17.387 19.000 -0.099 0.000 0.822 97 A HN 0.244 nan 8.150 nan 0.000 0.443 98 A N -0.219 122.593 122.820 -0.013 0.000 1.898 98 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 98 A C 2.111 179.836 177.584 0.234 0.000 1.181 98 A CA 1.785 53.861 52.037 0.066 0.000 0.620 98 A CB -0.406 18.565 19.000 -0.048 0.000 0.819 98 A HN 0.545 nan 8.150 nan 0.000 0.442 99 K N -0.280 120.257 120.400 0.229 0.000 2.057 99 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 99 K C 2.293 178.916 176.600 0.039 0.000 1.050 99 K CA 1.027 57.369 56.287 0.091 0.000 0.935 99 K CB -0.306 32.222 32.500 0.047 0.000 0.715 99 K HN 0.428 nan 8.250 nan 0.000 0.439 100 A N 1.653 124.505 122.820 0.052 0.000 1.933 100 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 100 A C 2.385 179.994 177.584 0.042 0.000 1.175 100 A CA 1.820 53.887 52.037 0.050 0.000 0.628 100 A CB -0.690 18.318 19.000 0.013 0.000 0.814 100 A HN 0.328 nan 8.150 nan 0.000 0.444 101 A N 0.137 122.979 122.820 0.037 0.000 1.883 101 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 101 A C 2.042 179.642 177.584 0.028 0.000 1.186 101 A CA 1.752 53.809 52.037 0.033 0.000 0.624 101 A CB -0.506 18.512 19.000 0.031 0.000 0.822 101 A HN 0.413 nan 8.150 nan 0.000 0.444 102 I N 0.464 121.048 120.570 0.023 0.000 2.163 102 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 102 I C 2.362 178.444 176.117 -0.058 0.000 1.081 102 I CA 1.838 63.119 61.300 -0.033 0.000 1.353 102 I CB -1.435 36.514 38.000 -0.085 0.000 1.054 102 I HN 0.494 nan 8.210 nan 0.000 0.407 103 D N 1.466 121.838 120.400 -0.047 0.000 2.116 103 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 103 D C 2.275 178.696 176.300 0.202 0.000 0.998 103 D CA 1.624 55.671 54.000 0.078 0.000 0.836 103 D CB -0.047 40.890 40.800 0.229 0.000 0.951 103 D HN 0.342 nan 8.370 nan 0.000 0.449 104 I N 1.106 121.761 120.570 0.142 0.000 2.226 104 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 104 I C 2.773 178.949 176.117 0.099 0.000 1.100 104 I CA 1.162 62.543 61.300 0.135 0.000 1.374 104 I CB -0.305 37.738 38.000 0.072 0.000 1.057 104 I HN 0.024 nan 8.210 nan 0.000 0.413 105 A N -0.284 122.559 122.820 0.037 0.000 1.933 105 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 105 A C 2.422 179.966 177.584 -0.068 0.000 1.175 105 A CA 1.710 53.737 52.037 -0.017 0.000 0.628 105 A CB -1.143 17.826 19.000 -0.052 0.000 0.814 105 A HN 0.544 nan 8.150 nan 0.000 0.444 106 C N -2.310 116.935 119.300 -0.093 0.000 2.446 106 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 106 C C 2.458 177.276 174.990 -0.288 0.000 1.275 106 C CA 0.832 59.719 59.018 -0.219 0.000 1.727 106 C CB -1.614 25.959 27.740 -0.278 0.000 2.010 106 C HN 0.713 nan 8.230 nan 0.000 0.486 107 Y N 0.889 121.109 120.300 -0.133 0.000 2.242 107 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 107 Y C 2.322 178.133 175.900 -0.147 0.000 1.137 107 Y CA 1.944 59.964 58.100 -0.133 0.000 1.181 107 Y CB -0.379 38.044 38.460 -0.062 0.000 0.989 107 Y HN 0.311 nan 8.280 nan 0.000 0.527 108 D N 0.224 120.637 120.400 0.023 0.000 2.097 108 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 108 D C 2.036 178.292 176.300 -0.073 0.000 0.989 108 D CA 1.317 55.305 54.000 -0.019 0.000 0.827 108 D CB -0.280 40.532 40.800 0.020 0.000 0.966 108 D HN 0.291 nan 8.370 nan 0.000 0.456 109 L N -0.355 120.789 121.223 -0.133 0.000 2.083 109 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 109 L C 2.753 179.472 176.870 -0.253 0.000 1.083 109 L CA 0.772 55.508 54.840 -0.172 0.000 0.752 109 L CB -0.313 41.624 42.059 -0.202 0.000 0.899 109 L HN 0.143 nan 8.230 nan 0.000 0.433 110 M N -0.788 118.552 119.600 -0.434 0.000 2.086 110 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 110 M C 2.318 178.540 176.300 -0.129 0.000 1.067 110 M CA 1.989 56.887 55.300 -0.671 0.000 1.116 110 M CB -0.907 31.222 32.600 -0.785 0.000 1.348 110 M HN 0.358 nan 8.290 nan 0.000 0.407 111 G N -0.266 108.489 108.800 -0.075 0.000 2.418 111 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 111 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 111 G C 1.399 176.304 174.900 0.008 0.000 1.158 111 G CA 0.539 45.633 45.100 -0.010 0.000 0.771 111 G HN 0.505 nan 8.290 nan 0.000 0.545 112 Q N -0.255 119.540 119.800 -0.008 0.000 2.119 112 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 112 Q C 2.476 178.499 176.000 0.040 0.000 0.972 112 Q CA 1.318 57.129 55.803 0.013 0.000 0.847 112 Q CB -0.108 28.633 28.738 0.004 0.000 0.903 112 Q HN 0.327 nan 8.270 nan 0.000 0.433 113 K N 1.228 121.668 120.400 0.065 0.000 2.057 113 K HA -0.052 4.267 4.320 -0.000 0.000 0.206 113 K C 1.652 178.337 176.600 0.142 0.000 1.050 113 K CA 1.415 57.780 56.287 0.130 0.000 0.935 113 K CB -0.326 32.329 32.500 0.259 0.000 0.715 113 K HN 0.153 nan 8.250 nan 0.000 0.439 114 A N 0.149 123.077 122.820 0.180 0.000 2.206 114 A HA 0.022 4.342 4.320 -0.000 0.000 0.211 114 A C -0.048 177.573 177.584 0.062 0.000 1.158 114 A CA 0.633 52.746 52.037 0.127 0.000 0.761 114 A CB -0.345 18.758 19.000 0.172 0.000 0.801 114 A HN 0.495 nan 8.150 nan 0.000 0.473 115 Q N -1.546 118.284 119.800 0.051 0.000 2.460 115 Q HA -0.161 4.179 4.340 -0.000 0.000 0.311 115 Q C -1.210 174.796 176.000 0.011 0.000 1.396 115 Q CA 0.658 56.477 55.803 0.027 0.000 0.838 115 Q CB -1.658 27.094 28.738 0.024 0.000 1.140 115 Q HN 0.653 nan 8.270 nan 0.000 0.415 116 L N -0.862 120.361 121.223 -0.001 0.000 2.434 116 L HA 0.600 4.940 4.340 -0.000 0.000 0.260 116 L C -2.401 174.418 176.870 -0.085 0.000 0.983 116 L CA -2.369 52.444 54.840 -0.045 0.000 0.820 116 L CB 2.176 44.210 42.059 -0.041 0.000 1.361 116 L HN -0.150 nan 8.230 nan 0.000 0.410 117 P HA 0.043 nan 4.420 nan 0.000 0.271 117 P C 0.447 177.616 177.300 -0.218 0.000 1.218 117 P CA -0.408 62.598 63.100 -0.156 0.000 0.780 117 P CB 0.754 32.305 31.700 -0.248 0.000 0.901 118 L N 4.576 125.705 121.223 -0.157 0.000 2.043 118 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 118 L C 2.105 179.022 176.870 0.079 0.000 1.075 118 L CA 2.038 56.817 54.840 -0.103 0.000 0.752 118 L CB -1.771 40.090 42.059 -0.329 0.000 0.891 118 L HN 0.485 nan 8.230 nan 0.000 0.432 119 Y N -1.463 119.069 120.300 0.386 0.000 2.315 119 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 119 Y C 2.135 178.123 175.900 0.148 0.000 1.154 119 Y CA 1.314 59.558 58.100 0.240 0.000 1.229 119 Y CB -1.342 37.224 38.460 0.177 0.000 0.980 119 Y HN 0.282 nan 8.280 nan 0.000 0.540 120 Q N 0.725 120.352 119.800 -0.287 0.000 2.291 120 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 120 Q C 2.047 178.064 176.000 0.028 0.000 0.970 120 Q CA 1.103 56.842 55.803 -0.107 0.000 0.876 120 Q CB -0.080 28.513 28.738 -0.242 0.000 0.935 120 Q HN 0.641 nan 8.270 nan 0.000 0.455 121 L N -0.349 120.903 121.223 0.047 0.000 2.567 121 L HA 0.080 4.420 4.340 -0.000 0.000 0.225 121 L C 1.437 178.388 176.870 0.135 0.000 1.119 121 L CA 0.162 55.067 54.840 0.108 0.000 0.871 121 L CB 0.166 42.311 42.059 0.143 0.000 1.036 121 L HN 0.082 nan 8.230 nan 0.000 0.459 122 L N -1.068 120.232 121.223 0.129 0.000 2.769 122 L HA 0.379 4.719 4.340 -0.000 0.000 0.240 122 L C 1.234 178.169 176.870 0.107 0.000 1.163 122 L CA 0.462 55.365 54.840 0.107 0.000 0.962 122 L CB 0.403 42.508 42.059 0.076 0.000 1.258 122 L HN 0.314 nan 8.230 nan 0.000 0.513 123 G N -1.164 107.714 108.800 0.130 0.000 3.006 123 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.195 123 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.195 123 G C 0.943 175.952 174.900 0.182 0.000 1.034 123 G CA -0.175 45.003 45.100 0.130 0.000 0.807 123 G HN 0.311 nan 8.290 nan 0.000 0.469 124 G N -0.297 108.648 108.800 0.241 0.000 2.233 124 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.270 124 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.270 124 G C 0.901 175.951 174.900 0.251 0.000 1.011 124 G CA 1.383 46.660 45.100 0.295 0.000 0.762 124 G HN 1.411 nan 8.290 nan 0.000 0.511 125 Y N 0.487 120.837 120.300 0.084 0.000 2.224 125 Y HA 0.210 4.760 4.550 -0.000 0.000 0.289 125 Y C 1.321 177.217 175.900 -0.007 0.000 1.146 125 Y CA 1.876 59.996 58.100 0.033 0.000 1.182 125 Y CB 0.407 38.877 38.460 0.018 0.000 0.983 125 Y HN 0.368 nan 8.280 nan 0.000 0.524 126 D N -2.284 118.107 120.400 -0.015 0.000 2.643 126 D HA 0.126 4.766 4.640 -0.000 0.000 0.283 126 D C -0.968 175.071 176.300 -0.435 0.000 1.242 126 D CA -0.268 53.615 54.000 -0.195 0.000 0.863 126 D CB 0.822 41.536 40.800 -0.143 0.000 1.382 126 D HN 0.147 nan 8.370 nan 0.000 0.444 127 N N -0.118 118.263 118.700 -0.533 0.000 2.238 127 N HA 0.111 4.850 4.740 -0.000 0.000 0.235 127 N C -0.613 174.589 175.510 -0.513 0.000 1.209 127 N CA -0.214 52.272 53.050 -0.940 0.000 0.879 127 N CB 0.422 38.486 38.487 -0.706 0.000 1.136 127 N HN 0.495 nan 8.380 nan 0.000 0.517 128 Q N -1.838 117.764 119.800 -0.329 0.000 2.522 128 Q HA 0.667 5.007 4.340 -0.000 0.000 0.285 128 Q C -1.950 173.971 176.000 -0.131 0.000 0.982 128 Q CA -1.154 54.530 55.803 -0.199 0.000 0.805 128 Q CB 2.046 30.699 28.738 -0.142 0.000 1.457 128 Q HN -0.090 nan 8.270 nan 0.000 0.394 129 V N 1.424 121.290 119.914 -0.081 0.000 3.012 129 V HA 0.607 4.727 4.120 -0.000 0.000 0.307 129 V C -1.658 174.435 176.094 -0.002 0.000 1.166 129 V CA -0.799 61.480 62.300 -0.034 0.000 0.974 129 V CB 2.177 33.984 31.823 -0.026 0.000 1.040 129 V HN 0.842 nan 8.190 nan 0.000 0.428 130 I N 4.665 125.245 120.570 0.016 0.000 2.353 130 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 130 I C 0.240 176.410 176.117 0.088 0.000 0.992 130 I CA -0.075 61.248 61.300 0.039 0.000 1.268 130 I CB 1.835 39.850 38.000 0.025 0.000 1.387 130 I HN 0.718 nan 8.210 nan 0.000 0.478 131 T N 3.752 118.401 114.554 0.158 0.000 2.912 131 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 131 T C -0.543 174.354 174.700 0.328 0.000 1.030 131 T CA -0.749 61.481 62.100 0.217 0.000 1.020 131 T CB 1.238 70.257 68.868 0.252 0.000 1.056 131 T HN 0.689 nan 8.240 nan 0.000 0.480 132 D N 1.951 122.492 120.400 0.236 0.000 2.478 132 D HA 0.516 5.156 4.640 -0.000 0.000 0.269 132 D C -0.559 175.810 176.300 0.115 0.000 1.232 132 D CA -0.558 53.565 54.000 0.205 0.000 1.059 132 D CB 0.424 41.281 40.800 0.095 0.000 1.104 132 D HN 0.421 nan 8.370 nan 0.000 0.566 133 I N -1.431 119.050 120.570 -0.149 0.000 2.619 133 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 133 I C -1.062 174.943 176.117 -0.187 0.000 1.100 133 I CA -0.328 60.776 61.300 -0.327 0.000 1.043 133 I CB 2.112 39.458 38.000 -1.091 0.000 1.239 133 I HN 0.401 nan 8.210 nan 0.000 0.420 134 T N 7.678 122.169 114.554 -0.104 0.000 2.817 134 T HA 0.523 4.872 4.350 -0.000 0.000 0.293 134 T C -0.120 174.531 174.700 -0.082 0.000 0.964 134 T CA -0.306 61.751 62.100 -0.071 0.000 1.085 134 T CB 0.383 69.228 68.868 -0.039 0.000 0.921 134 T HN 0.367 nan 8.240 nan 0.000 0.502 135 L N 2.892 124.071 121.223 -0.073 0.000 2.276 135 L HA 0.485 4.825 4.340 -0.000 0.000 0.286 135 L C 1.275 178.116 176.870 -0.050 0.000 1.061 135 L CA -0.888 53.911 54.840 -0.067 0.000 0.807 135 L CB 0.786 42.806 42.059 -0.065 0.000 1.177 135 L HN 0.716 nan 8.230 nan 0.000 0.429 136 G N 3.683 112.457 108.800 -0.044 0.000 2.441 136 G HA2 0.313 4.273 3.960 -0.000 0.000 0.243 136 G HA3 0.313 4.273 3.960 -0.000 0.000 0.243 136 G C 0.165 175.042 174.900 -0.038 0.000 1.281 136 G CA -0.599 44.479 45.100 -0.037 0.000 0.854 136 G HN 0.703 nan 8.290 nan 0.000 0.560 137 I N -0.259 120.288 120.570 -0.038 0.000 2.752 137 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 137 I C -0.111 175.986 176.117 -0.033 0.000 1.188 137 I CA -0.186 61.092 61.300 -0.037 0.000 1.427 137 I CB 0.851 38.828 38.000 -0.038 0.000 1.365 137 I HN 0.366 nan 8.210 nan 0.000 0.585 138 D N 2.950 123.331 120.400 -0.031 0.000 3.010 138 D HA 0.179 4.819 4.640 -0.000 0.000 0.353 138 D C -1.194 175.090 176.300 -0.027 0.000 1.415 138 D CA -0.546 53.438 54.000 -0.027 0.000 0.864 138 D CB 1.070 41.853 40.800 -0.027 0.000 1.445 138 D HN 0.732 nan 8.370 nan 0.000 0.516 139 E N 0.785 120.970 120.200 -0.024 0.000 2.398 139 E HA 0.153 4.503 4.350 -0.000 0.000 0.263 139 E C -1.643 174.939 176.600 -0.030 0.000 1.046 139 E CA -1.115 55.271 56.400 -0.024 0.000 0.908 139 E CB 0.849 30.537 29.700 -0.020 0.000 0.963 139 E HN 0.116 nan 8.360 nan 0.000 0.431 140 P HA -0.266 nan 4.420 nan 0.000 0.216 140 P C 1.057 178.332 177.300 -0.042 0.000 1.154 140 P CA 1.458 64.531 63.100 -0.044 0.000 0.865 140 P CB 0.047 31.719 31.700 -0.047 0.000 0.789 141 N N -0.562 118.118 118.700 -0.033 0.000 2.188 141 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 141 N C 1.528 177.021 175.510 -0.028 0.000 1.018 141 N CA 1.404 54.436 53.050 -0.029 0.000 0.858 141 N CB -1.276 37.198 38.487 -0.022 0.000 0.989 141 N HN 0.047 nan 8.380 nan 0.000 0.426 142 V N 1.743 121.641 119.914 -0.027 0.000 2.358 142 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 142 V C 2.742 178.818 176.094 -0.030 0.000 1.047 142 V CA 1.566 63.851 62.300 -0.025 0.000 1.035 142 V CB -0.522 31.287 31.823 -0.023 0.000 0.658 142 V HN 0.232 nan 8.190 nan 0.000 0.452 143 M N -0.159 119.420 119.600 -0.036 0.000 2.159 143 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 143 M C 2.391 178.664 176.300 -0.045 0.000 1.063 143 M CA 2.013 57.288 55.300 -0.042 0.000 1.110 143 M CB -0.580 31.992 32.600 -0.046 0.000 1.374 143 M HN 0.407 nan 8.290 nan 0.000 0.411 144 A N -0.115 122.678 122.820 -0.046 0.000 1.902 144 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 144 A C 2.015 179.577 177.584 -0.037 0.000 1.181 144 A CA 1.849 53.858 52.037 -0.047 0.000 0.623 144 A CB -0.829 18.142 19.000 -0.048 0.000 0.818 144 A HN 0.582 nan 8.150 nan 0.000 0.443 145 Q N -0.244 119.538 119.800 -0.031 0.000 2.124 145 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 145 Q C 1.841 177.827 176.000 -0.023 0.000 0.977 145 Q CA 1.800 57.589 55.803 -0.024 0.000 0.850 145 Q CB -0.094 28.632 28.738 -0.020 0.000 0.901 145 Q HN 0.679 nan 8.270 nan 0.000 0.429 146 K N -0.415 119.968 120.400 -0.029 0.000 2.228 146 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 146 K C 1.992 178.572 176.600 -0.034 0.000 1.051 146 K CA 0.663 56.931 56.287 -0.031 0.000 0.960 146 K CB 0.029 32.507 32.500 -0.037 0.000 0.743 146 K HN 0.204 nan 8.250 nan 0.000 0.458 147 A N 1.210 124.008 122.820 -0.037 0.000 1.858 147 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 147 A C 2.283 179.858 177.584 -0.016 0.000 1.190 147 A CA 1.507 53.523 52.037 -0.035 0.000 0.617 147 A CB -0.862 18.113 19.000 -0.042 0.000 0.827 147 A HN 0.152 nan 8.150 nan 0.000 0.443 148 V N 0.301 120.205 119.914 -0.016 0.000 2.490 148 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 148 V C 2.306 178.403 176.094 0.005 0.000 1.061 148 V CA 2.819 65.115 62.300 -0.006 0.000 1.064 148 V CB -0.448 31.369 31.823 -0.011 0.000 0.670 148 V HN 0.783 nan 8.190 nan 0.000 0.461 149 E N -0.476 119.725 120.200 0.000 0.000 2.051 149 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 149 E C 2.200 178.820 176.600 0.033 0.000 0.991 149 E CA 1.273 57.678 56.400 0.007 0.000 0.799 149 E CB -0.051 29.646 29.700 -0.004 0.000 0.748 149 E HN 0.461 nan 8.360 nan 0.000 0.449 150 K N 0.334 120.755 120.400 0.034 0.000 2.097 150 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 150 K C 2.208 178.935 176.600 0.212 0.000 1.049 150 K CA 0.789 57.141 56.287 0.108 0.000 0.933 150 K CB -0.553 31.917 32.500 -0.049 0.000 0.717 150 K HN 0.141 nan 8.250 nan 0.000 0.442 151 V N 1.642 121.622 119.914 0.110 0.000 2.515 151 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 151 V C 2.377 178.504 176.094 0.056 0.000 1.058 151 V CA 1.531 63.887 62.300 0.093 0.000 1.064 151 V CB -0.429 31.422 31.823 0.046 0.000 0.675 151 V HN 0.229 nan 8.190 nan 0.000 0.461 152 K N 0.508 120.934 120.400 0.042 0.000 2.211 152 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 152 K C 1.694 178.295 176.600 0.002 0.000 1.050 152 K CA 1.371 57.667 56.287 0.015 0.000 0.945 152 K CB -0.363 32.143 32.500 0.010 0.000 0.732 152 K HN 0.449 nan 8.250 nan 0.000 0.451 153 L N -1.350 119.891 121.223 0.031 0.000 2.554 153 L HA 0.168 4.508 4.340 -0.000 0.000 0.226 153 L C 1.162 177.931 176.870 -0.168 0.000 1.137 153 L CA 0.576 55.399 54.840 -0.027 0.000 0.863 153 L CB -0.024 42.082 42.059 0.079 0.000 0.985 153 L HN 0.552 nan 8.230 nan 0.000 0.451 154 G N -0.905 107.824 108.800 -0.118 0.000 2.184 154 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 154 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 154 G C 0.055 174.825 174.900 -0.217 0.000 0.995 154 G CA -0.714 44.272 45.100 -0.190 0.000 0.651 154 G HN 0.098 nan 8.290 nan 0.000 0.511 155 F N 2.509 122.433 119.950 -0.045 0.000 2.506 155 F HA 0.394 4.921 4.527 -0.000 0.000 0.371 155 F C 1.470 177.263 175.800 -0.012 0.000 1.078 155 F CA 0.183 58.167 58.000 -0.027 0.000 1.195 155 F CB 1.101 40.081 39.000 -0.032 0.000 1.099 155 F HN 0.191 nan 8.300 nan 0.000 0.548 156 D N -0.561 119.934 120.400 0.159 0.000 2.379 156 D HA 0.040 4.680 4.640 -0.000 0.000 0.208 156 D C 0.055 176.420 176.300 0.108 0.000 1.065 156 D CA 0.213 54.274 54.000 0.101 0.000 0.848 156 D CB -0.042 40.794 40.800 0.059 0.000 0.949 156 D HN 0.299 nan 8.370 nan 0.000 0.509 157 T N 0.742 115.385 114.554 0.147 0.000 2.879 157 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 157 T C -0.507 174.243 174.700 0.082 0.000 0.993 157 T CA -0.661 61.502 62.100 0.106 0.000 0.975 157 T CB 1.789 70.719 68.868 0.104 0.000 0.981 157 T HN -0.001 nan 8.240 nan 0.000 0.439 158 L N 2.583 123.827 121.223 0.036 0.000 2.362 158 L HA 0.656 4.996 4.340 -0.000 0.000 0.271 158 L C -0.132 176.733 176.870 -0.008 0.000 1.002 158 L CA -1.064 53.768 54.840 -0.013 0.000 0.818 158 L CB 2.212 44.255 42.059 -0.026 0.000 1.298 158 L HN 0.419 nan 8.230 nan 0.000 0.420 159 K N 3.036 123.420 120.400 -0.027 0.000 2.221 159 K HA 0.775 5.095 4.320 -0.000 0.000 0.258 159 K C -1.407 175.178 176.600 -0.024 0.000 0.944 159 K CA -0.413 55.866 56.287 -0.014 0.000 0.823 159 K CB 1.534 34.028 32.500 -0.010 0.000 1.113 159 K HN 0.521 nan 8.250 nan 0.000 0.431 160 I N 2.988 123.550 120.570 -0.014 0.000 2.686 160 I HA 0.284 4.454 4.170 -0.000 0.000 0.295 160 I C -0.712 175.394 176.117 -0.019 0.000 1.114 160 I CA -0.994 60.293 61.300 -0.021 0.000 1.038 160 I CB 2.209 40.197 38.000 -0.020 0.000 1.238 160 I HN 0.542 nan 8.210 nan 0.000 0.420 161 K N 5.322 125.704 120.400 -0.031 0.000 2.205 161 K HA 0.666 4.986 4.320 -0.000 0.000 0.279 161 K C -0.698 175.879 176.600 -0.039 0.000 1.027 161 K CA -0.428 55.832 56.287 -0.045 0.000 0.932 161 K CB 1.241 33.707 32.500 -0.056 0.000 1.032 161 K HN 0.531 nan 8.250 nan 0.000 0.466 162 V N -0.428 119.449 119.914 -0.062 0.000 3.105 162 V HA 0.793 4.913 4.120 -0.000 0.000 0.311 162 V C 0.505 176.508 176.094 -0.152 0.000 1.282 162 V CA -0.154 62.131 62.300 -0.025 0.000 1.065 162 V CB 0.979 32.859 31.823 0.095 0.000 1.136 162 V HN 0.947 nan 8.190 nan 0.000 0.469 163 G N 0.084 108.849 108.800 -0.058 0.000 2.131 163 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.223 163 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.223 163 G C 0.554 175.426 174.900 -0.047 0.000 0.990 163 G CA 0.991 45.931 45.100 -0.266 0.000 0.671 163 G HN 2.107 nan 8.290 nan 0.000 0.521 164 T N -2.062 112.515 114.554 0.040 0.000 3.105 164 T HA 0.556 4.906 4.350 -0.000 0.000 0.253 164 T C 1.169 175.915 174.700 0.078 0.000 1.047 164 T CA 0.756 62.875 62.100 0.031 0.000 0.944 164 T CB 0.993 69.864 68.868 0.005 0.000 1.016 164 T HN 2.199 nan 8.240 nan 0.000 0.544 165 G N 0.932 109.824 108.800 0.153 0.000 3.160 165 G HA2 0.106 4.066 3.960 -0.000 0.000 0.573 165 G HA3 0.106 4.066 3.960 -0.000 0.000 0.573 165 G C 0.036 175.020 174.900 0.140 0.000 1.286 165 G CA -0.365 44.818 45.100 0.139 0.000 1.151 165 G HN 0.200 nan 8.290 nan 0.000 0.555 166 I N 1.472 122.128 120.570 0.144 0.000 2.181 166 I HA -0.272 3.898 4.170 -0.000 0.000 0.247 166 I C 2.584 178.741 176.117 0.067 0.000 1.081 166 I CA 3.128 64.485 61.300 0.096 0.000 1.340 166 I CB -0.096 37.915 38.000 0.019 0.000 1.036 166 I HN 0.864 nan 8.210 nan 0.000 0.417 167 E N 0.741 120.971 120.200 0.051 0.000 2.023 167 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 167 E C 2.199 178.815 176.600 0.027 0.000 1.003 167 E CA 1.490 57.911 56.400 0.035 0.000 0.809 167 E CB -0.949 28.768 29.700 0.028 0.000 0.755 167 E HN 0.485 nan 8.360 nan 0.000 0.449 168 A N 1.719 124.558 122.820 0.031 0.000 1.902 168 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 168 A C 1.859 179.451 177.584 0.013 0.000 1.181 168 A CA 1.882 53.929 52.037 0.017 0.000 0.623 168 A CB -0.583 18.428 19.000 0.019 0.000 0.818 168 A HN 0.269 nan 8.150 nan 0.000 0.443 169 D N 0.229 120.656 120.400 0.044 0.000 2.087 169 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 169 D C 1.895 178.193 176.300 -0.004 0.000 0.993 169 D CA 1.431 55.460 54.000 0.049 0.000 0.828 169 D CB -0.462 40.420 40.800 0.136 0.000 0.968 169 D HN 0.509 nan 8.370 nan 0.000 0.448 170 I N 1.250 121.821 120.570 0.001 0.000 2.208 170 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 170 I C 2.503 178.527 176.117 -0.154 0.000 1.097 170 I CA 0.987 62.250 61.300 -0.061 0.000 1.363 170 I CB -0.232 37.791 38.000 0.038 0.000 1.051 170 I HN -0.073 nan 8.210 nan 0.000 0.413 171 A N 0.938 123.710 122.820 -0.079 0.000 1.902 171 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 171 A C 2.382 179.897 177.584 -0.116 0.000 1.181 171 A CA 1.641 53.629 52.037 -0.082 0.000 0.623 171 A CB -0.543 18.434 19.000 -0.038 0.000 0.818 171 A HN 0.317 nan 8.150 nan 0.000 0.443 172 R N -0.839 119.601 120.500 -0.100 0.000 2.066 172 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 172 R C 2.051 178.260 176.300 -0.152 0.000 1.131 172 R CA 1.434 57.475 56.100 -0.099 0.000 0.955 172 R CB -0.582 29.680 30.300 -0.064 0.000 0.851 172 R HN 0.366 nan 8.270 nan 0.000 0.432 173 V N 1.624 121.416 119.914 -0.204 0.000 2.343 173 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 173 V C 2.373 178.192 176.094 -0.458 0.000 1.051 173 V CA 1.862 63.992 62.300 -0.284 0.000 1.036 173 V CB -0.484 31.164 31.823 -0.292 0.000 0.654 173 V HN 0.333 nan 8.190 nan 0.000 0.451 174 K N 0.395 120.415 120.400 -0.632 0.000 2.026 174 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 174 K C 2.212 178.677 176.600 -0.225 0.000 1.048 174 K CA 1.641 57.590 56.287 -0.562 0.000 0.929 174 K CB -0.374 31.900 32.500 -0.377 0.000 0.713 174 K HN 0.406 nan 8.250 nan 0.000 0.439 175 A N 1.298 124.016 122.820 -0.170 0.000 1.877 175 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 175 A C 2.110 179.632 177.584 -0.103 0.000 1.186 175 A CA 1.630 53.606 52.037 -0.102 0.000 0.620 175 A CB -0.593 18.358 19.000 -0.081 0.000 0.822 175 A HN 0.370 nan 8.150 nan 0.000 0.443 176 I N -1.201 119.296 120.570 -0.122 0.000 2.202 176 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 176 I C 2.670 178.710 176.117 -0.128 0.000 1.091 176 I CA 1.624 62.859 61.300 -0.107 0.000 1.368 176 I CB -0.289 37.651 38.000 -0.099 0.000 1.058 176 I HN 0.280 nan 8.210 nan 0.000 0.410 177 R N 2.027 122.427 120.500 -0.168 0.000 2.080 177 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 177 R C 2.060 178.198 176.300 -0.271 0.000 1.137 177 R CA 2.208 58.164 56.100 -0.241 0.000 0.943 177 R CB -0.649 29.524 30.300 -0.213 0.000 0.846 177 R HN 0.606 nan 8.270 nan 0.000 0.431 178 E N -0.918 119.185 120.200 -0.161 0.000 2.418 178 E HA -0.023 4.327 4.350 -0.000 0.000 0.197 178 E C 1.460 178.014 176.600 -0.077 0.000 1.026 178 E CA 0.886 57.224 56.400 -0.104 0.000 0.862 178 E CB -0.071 29.614 29.700 -0.025 0.000 0.799 178 E HN 0.384 nan 8.360 nan 0.000 0.518 179 A N 1.559 124.330 122.820 -0.082 0.000 2.030 179 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 179 A C 2.214 179.766 177.584 -0.053 0.000 1.164 179 A CA 0.921 52.925 52.037 -0.055 0.000 0.697 179 A CB 0.036 19.006 19.000 -0.051 0.000 0.827 179 A HN 0.290 nan 8.150 nan 0.000 0.457 180 V N -4.765 115.103 119.914 -0.077 0.000 3.556 180 V HA 0.585 4.705 4.120 -0.000 0.000 0.287 180 V C 0.950 177.003 176.094 -0.068 0.000 1.422 180 V CA 0.335 62.601 62.300 -0.058 0.000 1.038 180 V CB -0.869 30.925 31.823 -0.048 0.000 0.850 180 V HN 1.596 nan 8.190 nan 0.000 0.437 181 G N 0.734 109.457 108.800 -0.130 0.000 2.760 181 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 181 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 181 G C -0.419 174.343 174.900 -0.229 0.000 1.359 181 G CA 0.079 45.100 45.100 -0.131 0.000 0.861 181 G HN 0.297 nan 8.290 nan 0.000 0.541 182 F N 0.494 120.467 119.950 0.039 0.000 2.765 182 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 182 F C 2.128 177.949 175.800 0.035 0.000 1.111 182 F CA 0.665 58.690 58.000 0.041 0.000 1.359 182 F CB 0.453 39.474 39.000 0.036 0.000 1.097 182 F HN 0.381 nan 8.300 nan 0.000 0.577 183 D N 0.288 120.779 120.400 0.152 0.000 2.277 183 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 183 D C 0.613 176.961 176.300 0.080 0.000 0.962 183 D CA 0.807 54.871 54.000 0.107 0.000 0.865 183 D CB 0.314 41.159 40.800 0.075 0.000 0.939 183 D HN 0.132 nan 8.370 nan 0.000 0.510 184 I N 1.722 122.328 120.570 0.060 0.000 2.371 184 I HA 0.032 4.202 4.170 -0.000 0.000 0.290 184 I C 0.708 176.861 176.117 0.059 0.000 1.028 184 I CA -0.360 60.969 61.300 0.049 0.000 1.345 184 I CB 0.882 38.895 38.000 0.023 0.000 1.407 184 I HN -0.406 nan 8.210 nan 0.000 0.501 185 K N 6.593 127.033 120.400 0.066 0.000 2.298 185 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 185 K C -0.916 175.719 176.600 0.058 0.000 1.032 185 K CA -0.347 55.982 56.287 0.071 0.000 0.958 185 K CB 0.744 33.285 32.500 0.069 0.000 0.978 185 K HN 0.457 nan 8.250 nan 0.000 0.472 186 L N 4.175 125.436 121.223 0.062 0.000 2.325 186 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 186 L C -0.099 176.804 176.870 0.055 0.000 1.004 186 L CA -0.723 54.146 54.840 0.048 0.000 0.823 186 L CB 1.529 43.614 42.059 0.045 0.000 1.236 186 L HN 0.453 nan 8.230 nan 0.000 0.415 187 R N 4.159 124.685 120.500 0.043 0.000 2.445 187 R HA 0.729 5.069 4.340 -0.000 0.000 0.308 187 R C -1.146 175.177 176.300 0.038 0.000 0.961 187 R CA -0.683 55.444 56.100 0.045 0.000 0.862 187 R CB 1.994 32.317 30.300 0.038 0.000 1.144 187 R HN 0.488 nan 8.270 nan 0.000 0.447 188 L N 1.561 122.814 121.223 0.050 0.000 2.334 188 L HA 0.449 4.789 4.340 -0.000 0.000 0.276 188 L C -0.492 176.394 176.870 0.027 0.000 1.014 188 L CA -0.891 53.976 54.840 0.045 0.000 0.815 188 L CB 1.845 43.956 42.059 0.086 0.000 1.268 188 L HN 0.474 nan 8.230 nan 0.000 0.428 189 D N 1.454 121.849 120.400 -0.007 0.000 2.440 189 D HA 0.396 5.036 4.640 -0.000 0.000 0.239 189 D C 0.252 176.487 176.300 -0.109 0.000 1.084 189 D CA -0.356 53.622 54.000 -0.036 0.000 0.843 189 D CB 2.308 43.090 40.800 -0.029 0.000 1.097 189 D HN 0.618 nan 8.370 nan 0.000 0.531 190 A N 3.830 126.543 122.820 -0.179 0.000 2.238 190 A HA 0.010 4.330 4.320 -0.000 0.000 0.208 190 A C 0.819 178.165 177.584 -0.396 0.000 1.177 190 A CA -0.144 51.622 52.037 -0.452 0.000 0.804 190 A CB -0.341 18.219 19.000 -0.733 0.000 0.823 190 A HN 0.732 nan 8.150 nan 0.000 0.482 191 N N 0.768 119.348 118.700 -0.200 0.000 2.700 191 N HA -0.243 4.497 4.740 -0.000 0.000 0.265 191 N C -0.355 175.069 175.510 -0.144 0.000 0.975 191 N CA 1.318 54.291 53.050 -0.128 0.000 0.800 191 N CB -1.382 37.044 38.487 -0.102 0.000 0.908 191 N HN 0.785 nan 8.380 nan 0.000 0.551 192 Q N -3.616 116.106 119.800 -0.130 0.000 2.461 192 Q HA -0.324 4.016 4.340 -0.000 0.000 0.264 192 Q C 1.101 177.016 176.000 -0.141 0.000 1.085 192 Q CA 1.022 56.772 55.803 -0.089 0.000 1.006 192 Q CB -1.598 27.128 28.738 -0.021 0.000 1.437 192 Q HN 0.714 nan 8.270 nan 0.000 0.514 193 A N -0.657 121.964 122.820 -0.333 0.000 2.066 193 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 193 A C 0.424 177.888 177.584 -0.200 0.000 1.157 193 A CA 0.645 52.456 52.037 -0.376 0.000 0.670 193 A CB 0.137 18.751 19.000 -0.644 0.000 0.804 193 A HN 0.457 nan 8.150 nan 0.000 0.453 194 W N -0.129 121.189 121.300 0.031 0.000 2.647 194 W HA 0.487 5.147 4.660 -0.000 0.000 0.353 194 W C 0.337 176.873 176.519 0.030 0.000 1.080 194 W CA -0.470 56.893 57.345 0.030 0.000 1.208 194 W CB 0.116 29.599 29.460 0.037 0.000 1.396 194 W HN 0.128 nan 8.180 nan 0.000 0.573 195 T N -1.643 113.076 114.554 0.275 0.000 2.828 195 T HA 0.205 4.555 4.350 -0.000 0.000 0.290 195 T C -1.756 173.039 174.700 0.158 0.000 1.019 195 T CA -1.213 60.975 62.100 0.148 0.000 1.031 195 T CB 1.565 70.482 68.868 0.082 0.000 1.001 195 T HN -0.004 nan 8.240 nan 0.000 0.531 196 P HA -0.084 nan 4.420 nan 0.000 0.214 196 P C 1.385 178.785 177.300 0.168 0.000 1.163 196 P CA 1.396 64.580 63.100 0.139 0.000 0.889 196 P CB 0.062 31.773 31.700 0.020 0.000 0.790 197 K N -1.069 119.364 120.400 0.055 0.000 2.217 197 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 197 K C 1.582 178.200 176.600 0.030 0.000 1.051 197 K CA 1.119 57.460 56.287 0.089 0.000 0.952 197 K CB -0.435 32.067 32.500 0.003 0.000 0.736 197 K HN 0.110 nan 8.250 nan 0.000 0.453 198 D N 0.885 121.283 120.400 -0.004 0.000 2.144 198 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 198 D C 1.813 177.937 176.300 -0.292 0.000 0.978 198 D CA 0.989 54.921 54.000 -0.115 0.000 0.833 198 D CB -0.070 40.697 40.800 -0.055 0.000 0.961 198 D HN 0.154 nan 8.370 nan 0.000 0.470 199 A N 0.479 123.234 122.820 -0.108 0.000 1.902 199 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 199 A C 2.494 179.977 177.584 -0.168 0.000 1.181 199 A CA 1.230 53.193 52.037 -0.123 0.000 0.623 199 A CB -0.753 18.436 19.000 0.314 0.000 0.818 199 A HN 0.143 nan 8.150 nan 0.000 0.443 200 V N 0.261 120.156 119.914 -0.031 0.000 2.295 200 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 200 V C 2.471 178.503 176.094 -0.103 0.000 1.049 200 V CA 2.414 64.695 62.300 -0.031 0.000 1.024 200 V CB -0.704 31.144 31.823 0.040 0.000 0.648 200 V HN 0.560 nan 8.190 nan 0.000 0.447 201 K N 0.300 120.620 120.400 -0.133 0.000 2.026 201 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 201 K C 2.336 178.802 176.600 -0.223 0.000 1.048 201 K CA 1.551 57.748 56.287 -0.149 0.000 0.929 201 K CB -0.463 31.955 32.500 -0.136 0.000 0.713 201 K HN 0.468 nan 8.250 nan 0.000 0.439 202 A N 1.555 124.118 122.820 -0.428 0.000 1.877 202 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 202 A C 2.163 179.555 177.584 -0.319 0.000 1.186 202 A CA 1.297 53.011 52.037 -0.538 0.000 0.620 202 A CB -0.607 17.595 19.000 -1.330 0.000 0.822 202 A HN 0.173 nan 8.150 nan 0.000 0.443 203 I N -0.452 119.950 120.570 -0.280 0.000 2.179 203 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 203 I C 2.728 178.833 176.117 -0.020 0.000 1.088 203 I CA 1.538 62.803 61.300 -0.058 0.000 1.357 203 I CB -0.475 37.531 38.000 0.010 0.000 1.051 203 I HN 0.436 nan 8.210 nan 0.000 0.409 204 Q N 0.528 120.298 119.800 -0.049 0.000 2.226 204 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 204 Q C 2.394 178.384 176.000 -0.016 0.000 0.975 204 Q CA 1.501 57.286 55.803 -0.029 0.000 0.866 204 Q CB -0.213 28.500 28.738 -0.041 0.000 0.915 204 Q HN 0.591 nan 8.270 nan 0.000 0.440 205 A N 0.735 123.543 122.820 -0.020 0.000 1.897 205 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 205 A C 2.003 179.645 177.584 0.097 0.000 1.181 205 A CA 0.783 52.830 52.037 0.016 0.000 0.620 205 A CB -0.403 18.598 19.000 0.001 0.000 0.821 205 A HN 0.258 nan 8.150 nan 0.000 0.443 206 L N -0.683 120.609 121.223 0.115 0.000 2.217 206 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 206 L C 2.896 179.902 176.870 0.226 0.000 1.107 206 L CA 0.704 55.679 54.840 0.226 0.000 0.783 206 L CB -0.397 41.768 42.059 0.177 0.000 0.919 206 L HN 0.407 nan 8.230 nan 0.000 0.442 207 A N -0.326 122.562 122.820 0.113 0.000 2.131 207 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 207 A C 1.756 179.363 177.584 0.038 0.000 1.158 207 A CA 1.634 53.718 52.037 0.079 0.000 0.665 207 A CB -0.438 18.583 19.000 0.035 0.000 0.795 207 A HN 0.365 nan 8.150 nan 0.000 0.460 208 D N -1.535 118.839 120.400 -0.043 0.000 2.310 208 D HA -0.086 4.554 4.640 -0.000 0.000 0.212 208 D C 0.271 176.405 176.300 -0.277 0.000 0.965 208 D CA 0.969 54.836 54.000 -0.222 0.000 0.879 208 D CB -0.136 40.429 40.800 -0.393 0.000 0.921 208 D HN 0.682 nan 8.370 nan 0.000 0.510 209 Y N 0.478 120.865 120.300 0.144 0.000 2.571 209 Y HA 0.147 4.697 4.550 -0.000 0.000 0.275 209 Y C 0.333 176.393 175.900 0.268 0.000 1.179 209 Y CA -0.357 57.870 58.100 0.212 0.000 1.242 209 Y CB -0.166 38.351 38.460 0.094 0.000 1.126 209 Y HN -0.120 nan 8.280 nan 0.000 0.524 210 Q N 1.599 121.580 119.800 0.302 0.000 2.397 210 Q HA -0.162 4.178 4.340 -0.000 0.000 0.352 210 Q C -1.613 174.507 176.000 0.201 0.000 1.363 210 Q CA -0.057 55.896 55.803 0.250 0.000 0.937 210 Q CB -0.716 28.261 28.738 0.399 0.000 1.084 210 Q HN 0.267 nan 8.270 nan 0.000 0.314 211 I N 3.468 124.126 120.570 0.148 0.000 2.354 211 I HA 0.102 4.271 4.170 -0.000 0.000 0.292 211 I C 1.467 177.641 176.117 0.095 0.000 0.989 211 I CA 0.043 61.417 61.300 0.123 0.000 1.188 211 I CB 1.340 39.414 38.000 0.124 0.000 1.342 211 I HN 0.731 nan 8.210 nan 0.000 0.457 212 E N 6.365 126.616 120.200 0.085 0.000 2.047 212 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 212 E C -0.345 176.293 176.600 0.063 0.000 0.987 212 E CA 1.293 57.735 56.400 0.070 0.000 0.799 212 E CB 0.428 30.167 29.700 0.064 0.000 0.752 212 E HN 0.577 nan 8.360 nan 0.000 0.449 213 L N -3.455 117.808 121.223 0.067 0.000 2.775 213 L HA 0.537 4.877 4.340 -0.000 0.000 0.263 213 L C -1.384 175.532 176.870 0.077 0.000 1.017 213 L CA -1.151 53.729 54.840 0.065 0.000 0.891 213 L CB 1.872 43.963 42.059 0.053 0.000 1.482 213 L HN -0.298 nan 8.230 nan 0.000 0.410 214 V N 0.500 120.465 119.914 0.084 0.000 2.531 214 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 214 V C -0.433 175.710 176.094 0.080 0.000 1.034 214 V CA -0.319 62.043 62.300 0.103 0.000 0.865 214 V CB 1.512 33.432 31.823 0.161 0.000 0.995 214 V HN 0.871 nan 8.190 nan 0.000 0.424 215 E N 2.787 123.020 120.200 0.054 0.000 2.249 215 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 215 E C -0.181 176.432 176.600 0.023 0.000 1.016 215 E CA -0.652 55.770 56.400 0.036 0.000 0.830 215 E CB 0.821 30.533 29.700 0.020 0.000 1.081 215 E HN 0.635 nan 8.360 nan 0.000 0.395 216 Q N 3.553 123.375 119.800 0.037 0.000 2.410 216 Q HA -0.170 4.170 4.340 -0.000 0.000 0.369 216 Q C -1.973 174.033 176.000 0.010 0.000 1.342 216 Q CA 0.539 56.362 55.803 0.033 0.000 1.133 216 Q CB -0.145 28.609 28.738 0.026 0.000 1.288 216 Q HN 0.446 nan 8.270 nan 0.000 0.320 217 P HA -0.077 nan 4.420 nan 0.000 0.223 217 P C 0.394 177.769 177.300 0.125 0.000 1.151 217 P CA 1.422 64.600 63.100 0.130 0.000 0.787 217 P CB 0.153 32.057 31.700 0.341 0.000 0.788 218 V N -4.638 115.339 119.914 0.104 0.000 3.155 218 V HA 0.552 4.672 4.120 -0.000 0.000 0.313 218 V C -0.057 176.067 176.094 0.050 0.000 1.162 218 V CA -1.648 60.709 62.300 0.095 0.000 1.048 218 V CB 1.540 33.435 31.823 0.120 0.000 1.092 218 V HN -0.355 nan 8.190 nan 0.000 0.447 219 K N 1.497 121.923 120.400 0.043 0.000 2.527 219 K HA 0.051 4.371 4.320 -0.000 0.000 0.278 219 K C 1.636 178.253 176.600 0.029 0.000 0.981 219 K CA 0.782 57.086 56.287 0.028 0.000 1.009 219 K CB 0.593 33.105 32.500 0.021 0.000 0.895 219 K HN 0.916 nan 8.250 nan 0.000 0.493 220 R N 2.804 123.319 120.500 0.026 0.000 2.117 220 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 220 R C 1.154 177.451 176.300 -0.005 0.000 1.143 220 R CA 1.463 57.577 56.100 0.022 0.000 0.968 220 R CB -0.100 30.213 30.300 0.023 0.000 0.863 220 R HN 0.409 nan 8.270 nan 0.000 0.444 221 R N 0.446 120.934 120.500 -0.021 0.000 2.310 221 R HA 0.028 4.367 4.340 -0.000 0.000 0.202 221 R C -0.047 176.248 176.300 -0.009 0.000 0.933 221 R CA 0.279 56.360 56.100 -0.030 0.000 1.054 221 R CB 0.102 30.372 30.300 -0.050 0.000 0.985 221 R HN 0.188 nan 8.270 nan 0.000 0.489 222 D N 1.313 121.717 120.400 0.008 0.000 2.631 222 D HA 0.059 4.699 4.640 -0.000 0.000 0.227 222 D C 1.110 177.430 176.300 0.032 0.000 1.146 222 D CA -0.049 53.962 54.000 0.019 0.000 1.009 222 D CB 0.113 40.930 40.800 0.028 0.000 1.057 222 D HN 0.078 nan 8.370 nan 0.000 0.509 223 L N 0.843 122.081 121.223 0.025 0.000 2.141 223 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 223 L C 2.046 178.944 176.870 0.048 0.000 1.094 223 L CA 0.865 55.726 54.840 0.034 0.000 0.763 223 L CB -0.146 41.927 42.059 0.023 0.000 0.908 223 L HN 0.297 nan 8.230 nan 0.000 0.437 224 E N 0.306 120.531 120.200 0.042 0.000 2.072 224 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 224 E C 2.276 178.928 176.600 0.087 0.000 0.985 224 E CA 1.046 57.478 56.400 0.054 0.000 0.801 224 E CB -0.263 29.456 29.700 0.032 0.000 0.750 224 E HN 0.540 nan 8.360 nan 0.000 0.452 225 G N 1.627 110.469 108.800 0.070 0.000 2.418 225 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 225 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 225 G C 1.574 176.569 174.900 0.159 0.000 1.158 225 G CA 0.413 45.571 45.100 0.097 0.000 0.771 225 G HN 0.118 nan 8.290 nan 0.000 0.545 226 L N 0.831 122.124 121.223 0.117 0.000 2.046 226 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 226 L C 2.625 179.563 176.870 0.113 0.000 1.077 226 L CA 2.358 57.267 54.840 0.114 0.000 0.747 226 L CB -0.542 41.567 42.059 0.083 0.000 0.896 226 L HN 0.266 nan 8.230 nan 0.000 0.432 227 K N -1.912 118.551 120.400 0.105 0.000 2.097 227 K HA -0.269 4.051 4.320 -0.000 0.000 0.206 227 K C 2.270 178.931 176.600 0.101 0.000 1.049 227 K CA 1.650 57.989 56.287 0.086 0.000 0.933 227 K CB -0.438 32.106 32.500 0.075 0.000 0.717 227 K HN 0.423 nan 8.250 nan 0.000 0.442 228 Y N 1.089 121.406 120.300 0.028 0.000 2.097 228 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 228 Y C 1.845 177.762 175.900 0.029 0.000 1.152 228 Y CA 1.738 59.853 58.100 0.025 0.000 1.136 228 Y CB -0.412 38.062 38.460 0.025 0.000 0.975 228 Y HN -0.158 nan 8.280 nan 0.000 0.498 229 V N -0.188 119.797 119.914 0.119 0.000 2.255 229 V HA -0.383 3.737 4.120 -0.000 0.000 0.247 229 V C 2.305 178.372 176.094 -0.045 0.000 1.051 229 V CA 2.547 64.866 62.300 0.032 0.000 1.018 229 V CB -1.336 30.573 31.823 0.143 0.000 0.641 229 V HN 0.513 nan 8.190 nan 0.000 0.445 230 T N 0.645 115.198 114.554 -0.001 0.000 2.699 230 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 230 T C 1.981 176.649 174.700 -0.053 0.000 1.036 230 T CA 2.071 64.166 62.100 -0.008 0.000 1.147 230 T CB -0.402 68.475 68.868 0.015 0.000 0.862 230 T HN 0.739 nan 8.240 nan 0.000 0.446 231 S N 0.538 116.182 115.700 -0.093 0.000 2.522 231 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 231 S C 1.790 176.282 174.600 -0.179 0.000 0.986 231 S CA 0.274 58.405 58.200 -0.116 0.000 0.929 231 S CB -0.101 63.038 63.200 -0.101 0.000 0.769 231 S HN 0.297 nan 8.310 nan 0.000 0.529 232 Q N 0.837 120.481 119.800 -0.261 0.000 2.378 232 Q HA 0.318 4.657 4.340 -0.000 0.000 0.216 232 Q C 0.704 176.616 176.000 -0.147 0.000 0.892 232 Q CA 0.358 55.998 55.803 -0.271 0.000 0.931 232 Q CB 1.011 29.453 28.738 -0.494 0.000 1.086 232 Q HN 0.686 nan 8.270 nan 0.000 0.528 233 V N -1.544 118.310 119.914 -0.101 0.000 2.815 233 V HA 0.497 4.617 4.120 -0.000 0.000 0.314 233 V C 0.705 176.780 176.094 -0.032 0.000 1.064 233 V CA -0.857 61.412 62.300 -0.053 0.000 0.952 233 V CB 1.808 33.615 31.823 -0.027 0.000 1.020 233 V HN -0.131 nan 8.190 nan 0.000 0.439 234 N N 0.884 119.572 118.700 -0.020 0.000 2.354 234 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 234 N C 0.815 176.328 175.510 0.005 0.000 1.021 234 N CA 0.852 53.895 53.050 -0.011 0.000 0.887 234 N CB -0.197 38.284 38.487 -0.010 0.000 0.974 234 N HN 0.844 nan 8.380 nan 0.000 0.437 235 T N 1.734 116.297 114.554 0.015 0.000 2.934 235 T HA 0.010 4.360 4.350 -0.000 0.000 0.306 235 T C 0.413 175.134 174.700 0.035 0.000 1.042 235 T CA 0.384 62.505 62.100 0.034 0.000 1.145 235 T CB 0.482 69.382 68.868 0.052 0.000 0.982 235 T HN 0.050 nan 8.240 nan 0.000 0.544 236 T N 5.162 119.739 114.554 0.039 0.000 2.867 236 T HA 0.164 4.513 4.350 -0.000 0.000 0.297 236 T C 0.371 175.100 174.700 0.048 0.000 0.989 236 T CA -0.250 61.873 62.100 0.037 0.000 1.159 236 T CB -0.053 68.838 68.868 0.037 0.000 0.928 236 T HN 0.265 nan 8.240 nan 0.000 0.538 237 I N 4.152 124.749 120.570 0.045 0.000 2.354 237 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 237 I C 0.078 176.225 176.117 0.050 0.000 0.989 237 I CA -0.730 60.603 61.300 0.056 0.000 1.188 237 I CB 1.316 39.351 38.000 0.058 0.000 1.342 237 I HN 0.656 nan 8.210 nan 0.000 0.457 238 M N 5.536 125.168 119.600 0.053 0.000 2.383 238 M HA 0.719 5.199 4.480 -0.000 0.000 0.325 238 M C -0.723 175.606 176.300 0.048 0.000 1.092 238 M CA -0.515 54.812 55.300 0.045 0.000 0.961 238 M CB 1.932 34.555 32.600 0.039 0.000 1.672 238 M HN 0.671 nan 8.290 nan 0.000 0.438 239 A N 3.173 126.022 122.820 0.048 0.000 2.331 239 A HA 0.418 4.738 4.320 -0.000 0.000 0.283 239 A C -0.443 177.175 177.584 0.056 0.000 1.142 239 A CA -0.392 51.678 52.037 0.056 0.000 0.812 239 A CB 0.626 19.661 19.000 0.058 0.000 1.074 239 A HN 0.974 nan 8.150 nan 0.000 0.497 240 D N 0.643 121.082 120.400 0.066 0.000 3.028 240 D HA 0.029 4.668 4.640 -0.000 0.000 0.205 240 D C 1.219 177.589 176.300 0.117 0.000 1.489 240 D CA 0.350 54.388 54.000 0.063 0.000 1.452 240 D CB -0.231 40.595 40.800 0.043 0.000 1.052 240 D HN 0.394 nan 8.370 nan 0.000 0.221 241 E N 0.290 120.575 120.200 0.143 0.000 2.273 241 E HA -0.043 4.307 4.350 -0.000 0.000 0.198 241 E C 1.943 178.721 176.600 0.298 0.000 1.002 241 E CA 0.892 57.459 56.400 0.278 0.000 0.828 241 E CB -0.185 29.645 29.700 0.215 0.000 0.747 241 E HN 0.075 nan 8.360 nan 0.000 0.491 242 S N -0.800 115.000 115.700 0.166 0.000 2.515 242 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 242 S C 0.574 175.259 174.600 0.142 0.000 0.987 242 S CA 0.301 58.567 58.200 0.110 0.000 0.936 242 S CB -0.053 63.191 63.200 0.072 0.000 0.766 242 S HN 0.356 nan 8.310 nan 0.000 0.528 243 C N 1.256 120.688 119.300 0.220 0.000 2.356 243 C HA 0.607 5.067 4.460 -0.000 0.000 0.324 243 C C 0.604 175.806 174.990 0.353 0.000 1.167 243 C CA -0.916 58.233 59.018 0.219 0.000 1.420 243 C CB -1.389 26.422 27.740 0.120 0.000 2.036 243 C HN 0.376 nan 8.230 nan 0.000 0.435 244 F N 2.416 122.394 119.950 0.047 0.000 2.298 244 F HA 0.240 4.767 4.527 0.000 0.000 0.282 244 F C 1.306 177.141 175.800 0.059 0.000 1.045 244 F CA 0.857 58.898 58.000 0.068 0.000 1.280 244 F CB -0.188 38.884 39.000 0.120 0.000 1.114 244 F HN 0.644 nan 8.300 nan 0.000 0.546 245 D N -1.489 119.075 120.400 0.272 0.000 2.654 245 D HA 0.486 5.126 4.640 -0.000 0.000 0.255 245 D C 1.008 177.363 176.300 0.092 0.000 1.101 245 D CA -0.170 53.922 54.000 0.153 0.000 1.116 245 D CB 0.302 41.200 40.800 0.164 0.000 1.348 245 D HN 0.025 nan 8.370 nan 0.000 0.609 246 A N -0.695 122.157 122.820 0.054 0.000 1.933 246 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 246 A C 1.979 179.582 177.584 0.032 0.000 1.175 246 A CA 1.684 53.736 52.037 0.026 0.000 0.628 246 A CB -0.986 18.014 19.000 -0.000 0.000 0.814 246 A HN 0.610 nan 8.150 nan 0.000 0.444 247 Q N -0.499 119.326 119.800 0.042 0.000 2.124 247 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 247 Q C 1.403 177.423 176.000 0.034 0.000 0.977 247 Q CA 1.424 57.247 55.803 0.034 0.000 0.850 247 Q CB -0.220 28.539 28.738 0.036 0.000 0.901 247 Q HN 0.609 nan 8.270 nan 0.000 0.429 248 D N 0.484 120.914 120.400 0.050 0.000 2.117 248 D HA -0.117 4.522 4.640 -0.000 0.000 0.198 248 D C 1.798 178.124 176.300 0.044 0.000 0.982 248 D CA 1.285 55.314 54.000 0.048 0.000 0.828 248 D CB -0.195 40.654 40.800 0.082 0.000 0.967 248 D HN 0.238 nan 8.370 nan 0.000 0.464 249 A N 0.949 123.797 122.820 0.046 0.000 1.908 249 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 249 A C 2.163 179.761 177.584 0.022 0.000 1.181 249 A CA 1.086 53.143 52.037 0.033 0.000 0.627 249 A CB -0.756 18.259 19.000 0.025 0.000 0.818 249 A HN 0.239 nan 8.150 nan 0.000 0.445 250 L N -0.108 121.126 121.223 0.018 0.000 2.046 250 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 250 L C 2.244 179.122 176.870 0.014 0.000 1.077 250 L CA 2.785 57.633 54.840 0.013 0.000 0.747 250 L CB -0.695 41.370 42.059 0.010 0.000 0.896 250 L HN 0.499 nan 8.230 nan 0.000 0.432 251 E N -0.529 119.680 120.200 0.016 0.000 2.077 251 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 251 E C 2.137 178.747 176.600 0.017 0.000 0.989 251 E CA 1.626 58.035 56.400 0.014 0.000 0.800 251 E CB -0.366 29.341 29.700 0.012 0.000 0.746 251 E HN 0.572 nan 8.360 nan 0.000 0.452 252 L N -0.048 121.188 121.223 0.022 0.000 2.027 252 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 252 L C 2.580 179.462 176.870 0.021 0.000 1.074 252 L CA 1.361 56.216 54.840 0.025 0.000 0.745 252 L CB -0.724 41.354 42.059 0.032 0.000 0.898 252 L HN 0.227 nan 8.230 nan 0.000 0.433 253 V N -2.384 117.540 119.914 0.017 0.000 2.667 253 V HA -0.212 3.907 4.120 -0.000 0.000 0.252 253 V C 2.425 178.526 176.094 0.011 0.000 1.065 253 V CA 1.677 63.985 62.300 0.013 0.000 1.083 253 V CB -0.688 31.140 31.823 0.009 0.000 0.692 253 V HN 0.430 nan 8.190 nan 0.000 0.468 254 K N 0.784 121.191 120.400 0.012 0.000 2.057 254 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 254 K C 2.127 178.734 176.600 0.012 0.000 1.050 254 K CA 1.670 57.963 56.287 0.010 0.000 0.935 254 K CB -0.103 32.403 32.500 0.010 0.000 0.715 254 K HN 0.526 nan 8.250 nan 0.000 0.439 255 K N -0.812 119.597 120.400 0.015 0.000 2.426 255 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 255 K C 0.564 177.176 176.600 0.019 0.000 1.028 255 K CA 0.543 56.841 56.287 0.018 0.000 1.047 255 K CB 0.556 33.068 32.500 0.021 0.000 0.821 255 K HN 0.415 nan 8.250 nan 0.000 0.513 256 G N 2.100 110.910 108.800 0.018 0.000 2.246 256 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.273 256 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.273 256 G C 0.665 175.578 174.900 0.022 0.000 1.055 256 G CA 0.727 45.837 45.100 0.017 0.000 0.851 256 G HN 0.267 nan 8.290 nan 0.000 0.500 257 T N -1.428 113.143 114.554 0.027 0.000 2.788 257 T HA 0.190 4.540 4.350 -0.000 0.000 0.268 257 T C 1.506 176.228 174.700 0.037 0.000 1.044 257 T CA 1.851 63.972 62.100 0.035 0.000 1.139 257 T CB -0.095 68.796 68.868 0.038 0.000 0.867 257 T HN 1.601 nan 8.240 nan 0.000 0.454 258 V N -1.780 118.153 119.914 0.032 0.000 3.167 258 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 258 V C -0.305 175.804 176.094 0.025 0.000 1.207 258 V CA -0.950 61.370 62.300 0.033 0.000 1.059 258 V CB 1.978 33.824 31.823 0.039 0.000 1.079 258 V HN -0.164 nan 8.190 nan 0.000 0.446 259 D N -0.063 120.352 120.400 0.025 0.000 2.277 259 D HA 0.236 4.876 4.640 -0.000 0.000 0.209 259 D C 0.365 176.677 176.300 0.020 0.000 0.970 259 D CA 1.297 55.309 54.000 0.020 0.000 0.874 259 D CB 1.198 42.011 40.800 0.021 0.000 0.982 259 D HN 0.403 nan 8.370 nan 0.000 0.504 260 V N 0.885 120.813 119.914 0.024 0.000 3.049 260 V HA 0.419 4.539 4.120 -0.000 0.000 0.309 260 V C -0.618 175.491 176.094 0.025 0.000 1.148 260 V CA -0.821 61.492 62.300 0.022 0.000 0.990 260 V CB 3.233 35.070 31.823 0.023 0.000 1.039 260 V HN -0.122 nan 8.190 nan 0.000 0.430 261 I N 2.447 123.029 120.570 0.020 0.000 2.465 261 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 261 I C -0.744 175.384 176.117 0.018 0.000 1.014 261 I CA -0.575 60.739 61.300 0.024 0.000 1.093 261 I CB 2.096 40.110 38.000 0.023 0.000 1.267 261 I HN 0.592 nan 8.210 nan 0.000 0.431 262 N N 7.164 125.876 118.700 0.021 0.000 2.426 262 N HA 0.453 5.193 4.740 -0.000 0.000 0.257 262 N C -0.913 174.597 175.510 0.000 0.000 1.002 262 N CA -0.175 52.881 53.050 0.010 0.000 0.942 262 N CB 0.782 39.276 38.487 0.012 0.000 1.112 262 N HN 0.421 nan 8.380 nan 0.000 0.499 263 I N 2.625 123.188 120.570 -0.011 0.000 2.440 263 I HA 0.292 4.462 4.170 -0.000 0.000 0.294 263 I C 0.286 176.377 176.117 -0.043 0.000 0.995 263 I CA -0.448 60.837 61.300 -0.024 0.000 1.306 263 I CB 1.024 39.010 38.000 -0.024 0.000 1.407 263 I HN 0.250 nan 8.210 nan 0.000 0.501 264 K N 5.944 126.303 120.400 -0.069 0.000 2.565 264 K HA 0.365 4.684 4.320 -0.000 0.000 0.249 264 K C 0.405 176.949 176.600 -0.094 0.000 0.958 264 K CA -0.618 55.616 56.287 -0.088 0.000 0.806 264 K CB 2.300 34.725 32.500 -0.125 0.000 1.194 264 K HN 0.532 nan 8.250 nan 0.000 0.434 265 L N 1.801 122.983 121.223 -0.069 0.000 2.081 265 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 265 L C 1.759 178.587 176.870 -0.070 0.000 1.080 265 L CA 1.306 56.113 54.840 -0.055 0.000 0.754 265 L CB -0.306 41.730 42.059 -0.038 0.000 0.893 265 L HN 0.688 nan 8.230 nan 0.000 0.433 266 M N -0.761 118.779 119.600 -0.101 0.000 2.562 266 M HA -0.083 4.396 4.480 -0.000 0.000 0.257 266 M C 1.864 178.044 176.300 -0.200 0.000 1.099 266 M CA 1.304 56.527 55.300 -0.128 0.000 1.099 266 M CB -0.693 31.829 32.600 -0.130 0.000 1.427 266 M HN 0.218 nan 8.290 nan 0.000 0.489 267 K N -0.328 119.922 120.400 -0.249 0.000 2.202 267 K HA 0.019 4.338 4.320 -0.000 0.000 0.201 267 K C 1.875 178.363 176.600 -0.187 0.000 1.051 267 K CA 1.155 57.182 56.287 -0.434 0.000 0.977 267 K CB 0.261 32.402 32.500 -0.599 0.000 0.792 267 K HN 0.503 nan 8.250 nan 0.000 0.469 268 C N -1.045 118.205 119.300 -0.084 0.000 2.799 268 C HA 0.435 4.894 4.460 -0.000 0.000 0.267 268 C C 1.326 176.339 174.990 0.039 0.000 1.257 268 C CA -0.099 58.927 59.018 0.014 0.000 1.702 268 C CB -0.546 27.198 27.740 0.007 0.000 1.934 268 C HN 0.573 nan 8.230 nan 0.000 0.594 269 G N 0.076 108.887 108.800 0.018 0.000 2.142 269 G HA2 0.408 4.368 3.960 -0.000 0.000 0.225 269 G HA3 0.408 4.368 3.960 -0.000 0.000 0.225 269 G C 0.643 175.635 174.900 0.154 0.000 1.015 269 G CA 0.265 45.410 45.100 0.075 0.000 0.716 269 G HN 2.536 nan 8.290 nan 0.000 0.508 270 G N -1.694 107.160 108.800 0.089 0.000 2.408 270 G HA2 0.159 4.119 3.960 -0.000 0.000 0.682 270 G HA3 0.159 4.119 3.960 -0.000 0.000 0.682 270 G C 0.716 175.647 174.900 0.051 0.000 1.303 270 G CA -0.138 45.031 45.100 0.115 0.000 0.966 270 G HN 0.890 nan 8.290 nan 0.000 0.560 271 I N -0.510 120.054 120.570 -0.010 0.000 2.286 271 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 271 I C 2.355 178.402 176.117 -0.117 0.000 1.115 271 I CA 2.028 63.205 61.300 -0.206 0.000 1.392 271 I CB -0.321 37.265 38.000 -0.691 0.000 1.065 271 I HN 0.710 nan 8.210 nan 0.000 0.418 272 H N 0.919 119.984 119.070 -0.010 0.000 2.319 272 H HA -0.252 4.304 4.556 -0.000 0.000 0.299 272 H C 2.114 177.363 175.328 -0.132 0.000 1.092 272 H CA 2.219 58.259 56.048 -0.014 0.000 1.302 272 H CB 0.114 29.788 29.762 -0.147 0.000 1.373 272 H HN 0.234 nan 8.280 nan 0.000 0.497 273 E N -0.094 120.043 120.200 -0.104 0.000 2.112 273 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 273 E C 2.230 178.775 176.600 -0.092 0.000 0.979 273 E CA 0.977 57.308 56.400 -0.115 0.000 0.814 273 E CB -0.412 29.267 29.700 -0.035 0.000 0.762 273 E HN 0.534 nan 8.360 nan 0.000 0.460 274 A N 0.542 123.318 122.820 -0.073 0.000 1.933 274 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 274 A C 2.211 179.745 177.584 -0.082 0.000 1.175 274 A CA 1.289 53.286 52.037 -0.067 0.000 0.628 274 A CB -0.722 18.237 19.000 -0.068 0.000 0.814 274 A HN 0.341 nan 8.150 nan 0.000 0.444 275 L N -0.697 120.458 121.223 -0.114 0.000 2.046 275 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 275 L C 2.596 179.404 176.870 -0.103 0.000 1.077 275 L CA 1.786 56.562 54.840 -0.107 0.000 0.747 275 L CB -0.419 41.568 42.059 -0.120 0.000 0.896 275 L HN 0.374 nan 8.230 nan 0.000 0.432 276 K N 0.161 120.481 120.400 -0.133 0.000 2.026 276 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 276 K C 2.058 178.621 176.600 -0.061 0.000 1.048 276 K CA 1.372 57.596 56.287 -0.106 0.000 0.929 276 K CB -0.252 32.175 32.500 -0.121 0.000 0.713 276 K HN 0.235 nan 8.250 nan 0.000 0.439 277 I N 1.501 122.041 120.570 -0.050 0.000 2.127 277 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 277 I C 2.324 178.424 176.117 -0.028 0.000 1.075 277 I CA 1.297 62.581 61.300 -0.026 0.000 1.334 277 I CB -0.405 37.586 38.000 -0.014 0.000 1.040 277 I HN 0.220 nan 8.210 nan 0.000 0.405 278 N N 0.730 119.408 118.700 -0.038 0.000 2.120 278 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 278 N C 1.883 177.370 175.510 -0.038 0.000 1.024 278 N CA 1.561 54.589 53.050 -0.037 0.000 0.852 278 N CB -0.039 38.422 38.487 -0.044 0.000 1.003 278 N HN 0.348 nan 8.380 nan 0.000 0.424 279 Q N -0.313 119.461 119.800 -0.042 0.000 2.079 279 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 279 Q C 2.128 178.110 176.000 -0.029 0.000 0.974 279 Q CA 1.225 57.005 55.803 -0.038 0.000 0.840 279 Q CB -0.058 28.656 28.738 -0.041 0.000 0.898 279 Q HN 0.494 nan 8.270 nan 0.000 0.430 280 I N 0.126 120.680 120.570 -0.026 0.000 2.179 280 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 280 I C 2.369 178.478 176.117 -0.013 0.000 1.088 280 I CA 0.855 62.145 61.300 -0.017 0.000 1.357 280 I CB -0.289 37.704 38.000 -0.012 0.000 1.051 280 I HN 0.325 nan 8.210 nan 0.000 0.409 281 C N 0.231 119.523 119.300 -0.014 0.000 2.432 281 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 281 C C 2.783 177.763 174.990 -0.016 0.000 1.249 281 C CA 0.987 59.999 59.018 -0.010 0.000 1.725 281 C CB -1.011 26.724 27.740 -0.009 0.000 2.028 281 C HN 0.533 nan 8.230 nan 0.000 0.477 282 E N 0.604 120.790 120.200 -0.024 0.000 2.085 282 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 282 E C 1.885 178.471 176.600 -0.024 0.000 0.994 282 E CA 1.804 58.186 56.400 -0.030 0.000 0.801 282 E CB -0.103 29.571 29.700 -0.044 0.000 0.743 282 E HN 0.583 nan 8.360 nan 0.000 0.453 283 T N 0.088 114.630 114.554 -0.020 0.000 2.867 283 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 283 T C 1.581 176.275 174.700 -0.010 0.000 1.057 283 T CA 1.100 63.191 62.100 -0.015 0.000 1.136 283 T CB -0.091 68.769 68.868 -0.013 0.000 0.874 283 T HN 0.297 nan 8.240 nan 0.000 0.466 284 A N 0.274 123.089 122.820 -0.008 0.000 2.251 284 A HA 0.532 4.852 4.320 -0.000 0.000 0.209 284 A C 1.809 179.391 177.584 -0.004 0.000 1.187 284 A CA 0.661 52.696 52.037 -0.004 0.000 0.823 284 A CB -0.625 18.374 19.000 -0.001 0.000 0.846 284 A HN 0.681 nan 8.150 nan 0.000 0.486 285 G N -0.726 108.070 108.800 -0.008 0.000 2.160 285 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 285 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 285 G C -0.169 174.727 174.900 -0.006 0.000 1.022 285 G CA 0.267 45.362 45.100 -0.008 0.000 0.741 285 G HN 0.319 nan 8.290 nan 0.000 0.508 286 I N 0.893 121.459 120.570 -0.006 0.000 2.378 286 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 286 I C 0.637 176.750 176.117 -0.007 0.000 0.992 286 I CA -1.177 60.122 61.300 -0.002 0.000 1.154 286 I CB 1.287 39.288 38.000 0.002 0.000 1.315 286 I HN 0.190 nan 8.210 nan 0.000 0.448 287 E N 3.759 123.957 120.200 -0.004 0.000 2.371 287 E HA 0.372 4.722 4.350 -0.000 0.000 0.257 287 E C -0.917 175.681 176.600 -0.004 0.000 1.134 287 E CA -0.271 56.124 56.400 -0.008 0.000 0.919 287 E CB 1.352 31.049 29.700 -0.003 0.000 1.025 287 E HN 0.524 nan 8.360 nan 0.000 0.438 288 C N 1.737 121.032 119.300 -0.008 0.000 2.614 288 C HA 0.580 5.040 4.460 -0.000 0.000 0.320 288 C C -0.211 174.779 174.990 -0.000 0.000 1.200 288 C CA -0.643 58.373 59.018 -0.004 0.000 1.700 288 C CB 1.019 28.752 27.740 -0.012 0.000 2.275 288 C HN 0.740 nan 8.230 nan 0.000 0.492 289 M N 2.655 122.257 119.600 0.004 0.000 2.664 289 M HA 0.754 5.234 4.480 -0.000 0.000 0.314 289 M C -1.504 174.796 176.300 -0.000 0.000 1.200 289 M CA -0.575 54.729 55.300 0.007 0.000 0.916 289 M CB 1.618 34.227 32.600 0.014 0.000 1.717 289 M HN 0.801 nan 8.290 nan 0.000 0.470 290 I N 2.440 123.009 120.570 -0.001 0.000 2.465 290 I HA 0.743 4.913 4.170 -0.000 0.000 0.291 290 I C -0.381 175.729 176.117 -0.011 0.000 1.014 290 I CA -0.222 61.072 61.300 -0.010 0.000 1.093 290 I CB 1.661 39.653 38.000 -0.012 0.000 1.267 290 I HN 0.820 nan 8.210 nan 0.000 0.431 291 G N 5.230 114.017 108.800 -0.022 0.000 3.119 291 G HA2 0.717 4.676 3.960 -0.000 0.000 0.206 291 G HA3 0.717 4.676 3.960 -0.000 0.000 0.206 291 G C -1.146 173.730 174.900 -0.040 0.000 1.313 291 G CA -0.299 44.785 45.100 -0.025 0.000 1.010 291 G HN 0.909 nan 8.290 nan 0.000 0.578 292 C N -2.320 116.955 119.300 -0.043 0.000 3.318 292 C HA 0.839 5.299 4.460 -0.000 0.000 0.322 292 C C -0.424 174.537 174.990 -0.048 0.000 1.398 292 C CA -1.218 57.769 59.018 -0.053 0.000 1.339 292 C CB 0.965 28.669 27.740 -0.060 0.000 1.668 292 C HN 0.622 nan 8.230 nan 0.000 0.462 293 M N 1.693 121.261 119.600 -0.053 0.000 2.444 293 M HA 0.442 4.922 4.480 -0.000 0.000 0.319 293 M C 1.208 177.501 176.300 -0.011 0.000 1.183 293 M CA -0.211 55.062 55.300 -0.044 0.000 1.032 293 M CB 1.299 33.850 32.600 -0.082 0.000 1.569 293 M HN 1.054 nan 8.290 nan 0.000 0.468 294 A N 1.068 123.913 122.820 0.042 0.000 2.119 294 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 294 A C 1.432 179.043 177.584 0.044 0.000 1.153 294 A CA 1.308 53.384 52.037 0.065 0.000 0.692 294 A CB -0.351 18.740 19.000 0.152 0.000 0.799 294 A HN 0.840 nan 8.150 nan 0.000 0.458 295 E N 0.375 120.587 120.200 0.020 0.000 2.447 295 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 295 E C 0.697 177.288 176.600 -0.016 0.000 1.028 295 E CA 0.476 56.878 56.400 0.004 0.000 0.876 295 E CB 0.102 29.792 29.700 -0.018 0.000 0.885 295 E HN 0.911 nan 8.360 nan 0.000 0.500 296 E N 0.037 120.220 120.200 -0.028 0.000 2.280 296 E HA 0.444 4.794 4.350 -0.000 0.000 0.261 296 E C 0.316 176.896 176.600 -0.034 0.000 1.088 296 E CA -0.479 55.901 56.400 -0.033 0.000 0.915 296 E CB 1.340 31.015 29.700 -0.042 0.000 1.141 296 E HN 0.002 nan 8.360 nan 0.000 0.433 297 T N -2.017 112.518 114.554 -0.032 0.000 2.529 297 T HA 0.206 4.556 4.350 -0.000 0.000 0.224 297 T C 1.308 175.985 174.700 -0.038 0.000 0.791 297 T CA 0.187 62.266 62.100 -0.035 0.000 1.241 297 T CB 0.104 68.959 68.868 -0.022 0.000 1.554 297 T HN 0.398 nan 8.240 nan 0.000 0.491 298 T N 1.544 116.080 114.554 -0.030 0.000 2.620 298 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 298 T C 1.957 176.650 174.700 -0.012 0.000 1.044 298 T CA 2.224 64.309 62.100 -0.025 0.000 1.161 298 T CB -0.828 68.027 68.868 -0.021 0.000 0.862 298 T HN 0.479 nan 8.240 nan 0.000 0.438 299 I N 1.069 121.634 120.570 -0.008 0.000 2.142 299 I HA -0.112 4.058 4.170 -0.000 0.000 0.240 299 I C 2.997 179.124 176.117 0.017 0.000 1.078 299 I CA 1.473 62.781 61.300 0.013 0.000 1.343 299 I CB -0.907 37.111 38.000 0.030 0.000 1.046 299 I HN 0.347 nan 8.210 nan 0.000 0.405 300 G N 1.307 110.107 108.800 0.000 0.000 2.418 300 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.217 300 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.217 300 G C 1.617 176.511 174.900 -0.010 0.000 1.158 300 G CA 0.472 45.568 45.100 -0.007 0.000 0.771 300 G HN 0.183 nan 8.290 nan 0.000 0.545 301 I N 1.403 121.959 120.570 -0.024 0.000 2.252 301 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 301 I C 2.916 179.039 176.117 0.010 0.000 1.102 301 I CA 1.470 62.749 61.300 -0.035 0.000 1.385 301 I CB -1.464 36.485 38.000 -0.084 0.000 1.064 301 I HN 0.121 nan 8.210 nan 0.000 0.414 302 T N 1.450 116.028 114.554 0.040 0.000 2.708 302 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 302 T C 2.075 176.895 174.700 0.199 0.000 1.037 302 T CA 1.607 63.782 62.100 0.124 0.000 1.146 302 T CB -0.341 68.601 68.868 0.124 0.000 0.865 302 T HN 0.441 nan 8.240 nan 0.000 0.435 303 A N 1.484 124.369 122.820 0.107 0.000 1.908 303 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 303 A C 2.642 180.272 177.584 0.078 0.000 1.181 303 A CA 1.931 54.014 52.037 0.077 0.000 0.627 303 A CB -1.113 17.902 19.000 0.024 0.000 0.818 303 A HN 0.520 nan 8.150 nan 0.000 0.445 304 A N -0.315 122.531 122.820 0.043 0.000 1.930 304 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 304 A C 2.480 180.087 177.584 0.038 0.000 1.175 304 A CA 1.928 53.976 52.037 0.019 0.000 0.627 304 A CB -0.920 18.075 19.000 -0.007 0.000 0.815 304 A HN 1.033 nan 8.150 nan 0.000 0.443 305 A N -1.133 121.717 122.820 0.050 0.000 1.902 305 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 305 A C 2.056 179.647 177.584 0.012 0.000 1.181 305 A CA 1.499 53.544 52.037 0.013 0.000 0.623 305 A CB -0.945 18.047 19.000 -0.014 0.000 0.818 305 A HN 0.680 nan 8.150 nan 0.000 0.443 306 H N -1.272 117.829 119.070 0.051 0.000 2.353 306 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 306 H C 2.123 177.501 175.328 0.083 0.000 1.090 306 H CA 1.849 57.963 56.048 0.110 0.000 1.327 306 H CB -0.179 29.659 29.762 0.127 0.000 1.383 306 H HN 0.438 nan 8.280 nan 0.000 0.508 307 L N 1.006 122.314 121.223 0.142 0.000 2.056 307 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 307 L C 2.582 179.478 176.870 0.043 0.000 1.078 307 L CA 1.795 56.669 54.840 0.056 0.000 0.749 307 L CB -0.791 41.260 42.059 -0.013 0.000 0.901 307 L HN 0.136 nan 8.230 nan 0.000 0.433 308 A N -0.436 122.402 122.820 0.030 0.000 1.902 308 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 308 A C 2.437 180.037 177.584 0.027 0.000 1.181 308 A CA 1.782 53.829 52.037 0.018 0.000 0.623 308 A CB -1.164 17.842 19.000 0.009 0.000 0.818 308 A HN 0.574 nan 8.150 nan 0.000 0.443 309 A N -0.313 122.512 122.820 0.010 0.000 1.930 309 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 309 A C 2.446 180.069 177.584 0.065 0.000 1.175 309 A CA 1.852 53.877 52.037 -0.019 0.000 0.627 309 A CB -0.843 18.055 19.000 -0.169 0.000 0.815 309 A HN 1.002 nan 8.150 nan 0.000 0.443 310 A N -1.389 121.501 122.820 0.117 0.000 1.930 310 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 310 A C 1.224 178.895 177.584 0.144 0.000 1.175 310 A CA 0.698 52.844 52.037 0.181 0.000 0.627 310 A CB -0.112 19.007 19.000 0.198 0.000 0.815 310 A HN 0.478 nan 8.150 nan 0.000 0.443 311 Q N -0.394 119.446 119.800 0.067 0.000 2.278 311 Q HA 0.203 4.543 4.340 -0.000 0.000 0.257 311 Q C 0.444 176.373 176.000 -0.118 0.000 0.928 311 Q CA -0.223 55.566 55.803 -0.024 0.000 0.932 311 Q CB 1.813 30.531 28.738 -0.032 0.000 1.221 311 Q HN 0.573 nan 8.270 nan 0.000 0.434 312 K N 2.963 123.139 120.400 -0.375 0.000 2.057 312 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 312 K C 1.106 177.538 176.600 -0.280 0.000 1.049 312 K CA 1.624 57.514 56.287 -0.663 0.000 0.931 312 K CB 0.243 32.075 32.500 -1.113 0.000 0.714 312 K HN 0.388 nan 8.250 nan 0.000 0.440 313 N N 0.502 119.088 118.700 -0.190 0.000 2.550 313 N HA -0.005 4.735 4.740 -0.000 0.000 0.186 313 N C -0.191 175.283 175.510 -0.060 0.000 1.110 313 N CA 0.299 53.286 53.050 -0.105 0.000 0.912 313 N CB 0.093 38.530 38.487 -0.083 0.000 0.968 313 N HN 0.169 nan 8.380 nan 0.000 0.448 314 I N 1.116 121.654 120.570 -0.052 0.000 2.256 314 I HA 0.049 4.219 4.170 -0.000 0.000 0.294 314 I C 1.028 177.141 176.117 -0.006 0.000 1.127 314 I CA -0.150 61.137 61.300 -0.022 0.000 1.247 314 I CB 0.646 38.637 38.000 -0.015 0.000 1.460 314 I HN 0.163 nan 8.210 nan 0.000 0.511 315 T N 2.316 116.870 114.554 -0.001 0.000 3.081 315 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 315 T C 0.895 175.611 174.700 0.026 0.000 1.100 315 T CA 0.057 62.166 62.100 0.015 0.000 1.038 315 T CB 0.236 69.111 68.868 0.012 0.000 0.962 315 T HN 0.402 nan 8.240 nan 0.000 0.516 316 R N 0.094 120.608 120.500 0.023 0.000 2.837 316 R HA 0.807 5.147 4.340 -0.000 0.000 0.271 316 R C -1.587 174.730 176.300 0.029 0.000 0.993 316 R CA -0.864 55.255 56.100 0.031 0.000 0.931 316 R CB 2.342 32.661 30.300 0.031 0.000 1.206 316 R HN 0.244 nan 8.270 nan 0.000 0.474 317 A N 0.923 123.767 122.820 0.039 0.000 2.455 317 A HA 0.393 4.713 4.320 -0.000 0.000 0.300 317 A C -1.591 176.021 177.584 0.048 0.000 1.040 317 A CA -0.573 51.485 52.037 0.036 0.000 0.697 317 A CB 1.689 20.712 19.000 0.038 0.000 1.265 317 A HN 0.688 nan 8.150 nan 0.000 0.407 318 D N 2.495 122.912 120.400 0.028 0.000 2.502 318 D HA 0.411 5.051 4.640 -0.000 0.000 0.301 318 D C -1.089 175.208 176.300 -0.005 0.000 1.202 318 D CA 0.065 54.080 54.000 0.025 0.000 0.878 318 D CB -0.024 40.784 40.800 0.013 0.000 1.062 318 D HN 0.336 nan 8.370 nan 0.000 0.499 319 L N 2.578 123.796 121.223 -0.008 0.000 2.599 319 L HA 0.355 4.695 4.340 -0.000 0.000 0.241 319 L C 0.225 176.969 176.870 -0.210 0.000 1.207 319 L CA -0.373 54.419 54.840 -0.079 0.000 0.987 319 L CB 0.833 42.859 42.059 -0.056 0.000 1.318 319 L HN 0.170 nan 8.230 nan 0.000 0.458 320 D N -0.229 120.035 120.400 -0.227 0.000 2.431 320 D HA 0.067 4.707 4.640 -0.000 0.000 0.213 320 D C 1.509 177.537 176.300 -0.452 0.000 1.130 320 D CA 0.196 53.927 54.000 -0.448 0.000 0.834 320 D CB 0.627 41.429 40.800 0.003 0.000 0.985 320 D HN 0.239 nan 8.370 nan 0.000 0.504 321 A N 1.310 123.947 122.820 -0.304 0.000 1.892 321 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 321 A C 2.346 179.815 177.584 -0.191 0.000 1.188 321 A CA 2.810 54.736 52.037 -0.185 0.000 0.631 321 A CB -1.439 17.487 19.000 -0.124 0.000 0.822 321 A HN 0.438 nan 8.150 nan 0.000 0.447 322 T N -2.889 111.485 114.554 -0.300 0.000 2.881 322 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 322 T C 1.412 176.116 174.700 0.007 0.000 1.068 322 T CA 1.479 63.484 62.100 -0.158 0.000 1.131 322 T CB -0.655 68.125 68.868 -0.146 0.000 0.871 322 T HN 0.266 nan 8.240 nan 0.000 0.479 323 F N 2.129 122.097 119.950 0.030 0.000 2.451 323 F HA 0.330 4.857 4.527 -0.000 0.000 0.299 323 F C 2.438 178.244 175.800 0.010 0.000 1.101 323 F CA -0.218 57.801 58.000 0.031 0.000 1.436 323 F CB -1.115 37.907 39.000 0.036 0.000 1.074 323 F HN 0.409 nan 8.300 nan 0.000 0.553 324 G N -0.283 108.599 108.800 0.135 0.000 3.126 324 G HA2 0.290 4.250 3.960 -0.000 0.000 0.224 324 G HA3 0.290 4.250 3.960 -0.000 0.000 0.224 324 G C 0.444 175.373 174.900 0.049 0.000 1.142 324 G CA -0.172 44.974 45.100 0.076 0.000 0.759 324 G HN 0.107 nan 8.290 nan 0.000 0.550 325 L N 0.402 121.655 121.223 0.050 0.000 2.334 325 L HA 0.364 4.704 4.340 -0.000 0.000 0.277 325 L C 1.134 178.029 176.870 0.041 0.000 1.075 325 L CA -0.805 54.056 54.840 0.035 0.000 0.804 325 L CB 1.508 43.581 42.059 0.023 0.000 1.174 325 L HN -0.029 nan 8.230 nan 0.000 0.438 326 E N 0.489 120.707 120.200 0.030 0.000 2.216 326 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 326 E C 0.498 177.115 176.600 0.028 0.000 0.988 326 E CA 0.678 57.095 56.400 0.028 0.000 0.834 326 E CB 0.474 30.187 29.700 0.021 0.000 0.772 326 E HN 0.674 nan 8.360 nan 0.000 0.479 327 T N -1.238 113.332 114.554 0.027 0.000 2.821 327 T HA 0.571 4.921 4.350 -0.000 0.000 0.306 327 T C -1.857 172.857 174.700 0.023 0.000 1.313 327 T CA -0.389 61.726 62.100 0.025 0.000 1.012 327 T CB 1.632 70.513 68.868 0.021 0.000 1.298 327 T HN -0.034 nan 8.240 nan 0.000 0.502 328 A N 3.113 125.946 122.820 0.022 0.000 2.292 328 A HA 0.700 5.020 4.320 -0.000 0.000 0.319 328 A C -1.417 176.181 177.584 0.022 0.000 1.206 328 A CA -1.460 50.587 52.037 0.018 0.000 0.835 328 A CB 0.712 19.721 19.000 0.015 0.000 1.164 328 A HN 0.724 nan 8.150 nan 0.000 0.505 329 P HA 0.048 nan 4.420 nan 0.000 0.233 329 P C 0.243 177.584 177.300 0.068 0.000 1.167 329 P CA 0.830 63.950 63.100 0.033 0.000 0.770 329 P CB 0.215 31.918 31.700 0.004 0.000 0.837 330 V N -1.459 118.473 119.914 0.030 0.000 3.202 330 V HA 0.447 4.566 4.120 -0.000 0.000 0.306 330 V C -1.107 174.969 176.094 -0.029 0.000 1.283 330 V CA -0.596 61.713 62.300 0.015 0.000 1.065 330 V CB 2.182 33.939 31.823 -0.111 0.000 1.079 330 V HN -0.172 nan 8.190 nan 0.000 0.448 331 T N 2.363 116.877 114.554 -0.067 0.000 2.875 331 T HA 0.741 5.091 4.350 -0.000 0.000 0.284 331 T C 0.082 174.743 174.700 -0.066 0.000 0.995 331 T CA 0.754 62.820 62.100 -0.057 0.000 1.060 331 T CB 0.844 69.677 68.868 -0.058 0.000 0.967 331 T HN 1.942 nan 8.240 nan 0.000 0.476 332 G N 1.297 110.080 108.800 -0.028 0.000 2.725 332 G HA2 0.360 4.320 3.960 -0.000 0.000 0.220 332 G HA3 0.360 4.320 3.960 -0.000 0.000 0.220 332 G C 0.257 175.159 174.900 0.002 0.000 1.357 332 G CA -0.348 44.747 45.100 -0.009 0.000 0.866 332 G HN 1.880 nan 8.290 nan 0.000 0.548 333 G N -2.567 106.253 108.800 0.034 0.000 2.693 333 G HA2 0.195 4.155 3.960 -0.000 0.000 0.226 333 G HA3 0.195 4.155 3.960 -0.000 0.000 0.226 333 G C 0.313 175.246 174.900 0.056 0.000 1.354 333 G CA 0.358 45.493 45.100 0.058 0.000 0.873 333 G HN 2.087 nan 8.290 nan 0.000 0.562 334 V N 1.138 121.084 119.914 0.053 0.000 2.540 334 V HA 0.400 4.520 4.120 -0.000 0.000 0.297 334 V C 1.503 177.628 176.094 0.053 0.000 1.024 334 V CA 0.967 63.296 62.300 0.048 0.000 1.105 334 V CB 0.946 32.779 31.823 0.018 0.000 0.938 334 V HN 1.347 nan 8.190 nan 0.000 0.482 335 S N 4.350 120.103 115.700 0.087 0.000 2.589 335 S HA 0.258 4.728 4.470 -0.000 0.000 0.265 335 S C 1.026 175.721 174.600 0.159 0.000 1.342 335 S CA -0.478 57.783 58.200 0.103 0.000 1.005 335 S CB 0.514 63.773 63.200 0.099 0.000 0.909 335 S HN 0.563 nan 8.310 nan 0.000 0.555 336 L N 1.060 122.366 121.223 0.139 0.000 2.395 336 L HA 0.168 4.508 4.340 -0.000 0.000 0.218 336 L C 1.416 178.446 176.870 0.265 0.000 1.130 336 L CA 0.459 55.408 54.840 0.181 0.000 0.826 336 L CB -0.379 41.745 42.059 0.108 0.000 0.941 336 L HN 0.746 nan 8.230 nan 0.000 0.451 337 E N 1.871 122.184 120.200 0.188 0.000 2.417 337 E HA 0.117 4.467 4.350 -0.000 0.000 0.261 337 E C -0.013 176.594 176.600 0.011 0.000 1.000 337 E CA -0.334 56.125 56.400 0.099 0.000 0.919 337 E CB 0.857 30.582 29.700 0.041 0.000 0.955 337 E HN 0.200 nan 8.360 nan 0.000 0.455 338 A N 6.151 128.856 122.820 -0.192 0.000 2.475 338 A HA 0.167 4.487 4.320 -0.000 0.000 0.293 338 A C -0.456 176.834 177.584 -0.490 0.000 1.252 338 A CA 0.024 51.643 52.037 -0.696 0.000 0.920 338 A CB -0.215 18.598 19.000 -0.312 0.000 1.125 338 A HN 0.601 nan 8.150 nan 0.000 0.528 339 K N 2.259 122.252 120.400 -0.677 0.000 2.523 339 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 339 K C -3.118 173.132 176.600 -0.584 0.000 0.932 339 K CA -1.796 54.148 56.287 -0.571 0.000 0.812 339 K CB 1.774 34.115 32.500 -0.266 0.000 1.326 339 K HN 0.095 nan 8.250 nan 0.000 0.433 340 P HA -0.128 nan 4.420 nan 0.000 0.217 340 P C 0.021 177.258 177.300 -0.105 0.000 1.150 340 P CA 0.474 63.265 63.100 -0.514 0.000 0.832 340 P CB 0.208 31.551 31.700 -0.594 0.000 0.787 341 L N 0.459 121.601 121.223 -0.134 0.000 2.281 341 L HA 0.232 4.572 4.340 -0.000 0.000 0.285 341 L C -0.615 176.253 176.870 -0.004 0.000 1.074 341 L CA -0.128 54.679 54.840 -0.055 0.000 0.817 341 L CB -0.175 41.836 42.059 -0.079 0.000 1.168 341 L HN -0.173 nan 8.230 nan 0.000 0.434 342 L N 5.853 127.085 121.223 0.015 0.000 2.283 342 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 342 L C -0.141 176.705 176.870 -0.040 0.000 1.033 342 L CA -0.381 54.471 54.840 0.020 0.000 0.848 342 L CB 0.644 42.725 42.059 0.035 0.000 1.226 342 L HN 0.591 nan 8.230 nan 0.000 0.429 343 E N 3.497 123.675 120.200 -0.038 0.000 2.167 343 E HA 0.210 4.560 4.350 -0.000 0.000 0.284 343 E C 0.586 177.151 176.600 -0.059 0.000 1.016 343 E CA -0.385 55.976 56.400 -0.065 0.000 0.817 343 E CB 2.062 31.736 29.700 -0.043 0.000 1.080 343 E HN 0.599 nan 8.360 nan 0.000 0.397 344 L N 2.490 123.644 121.223 -0.115 0.000 2.109 344 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 344 L C 1.216 178.137 176.870 0.085 0.000 1.086 344 L CA 0.930 55.722 54.840 -0.080 0.000 0.760 344 L CB -0.701 41.197 42.059 -0.267 0.000 0.910 344 L HN 0.845 nan 8.230 nan 0.000 0.437 345 G N 0.123 108.984 108.800 0.103 0.000 2.757 345 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.638 345 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.638 345 G C 0.055 175.082 174.900 0.212 0.000 1.344 345 G CA -0.391 44.789 45.100 0.133 0.000 0.855 345 G HN 0.169 nan 8.290 nan 0.000 0.537 346 E N 0.052 120.339 120.200 0.144 0.000 2.463 346 E HA 0.375 4.725 4.350 -0.000 0.000 0.193 346 E C 1.576 178.228 176.600 0.086 0.000 1.041 346 E CA 0.589 57.061 56.400 0.120 0.000 0.879 346 E CB 0.512 30.263 29.700 0.085 0.000 0.997 346 E HN 1.041 nan 8.360 nan 0.000 0.478 347 A N 1.487 124.366 122.820 0.099 0.000 2.531 347 A HA 0.357 4.677 4.320 -0.000 0.000 0.236 347 A C 0.578 178.199 177.584 0.061 0.000 1.062 347 A CA 0.281 52.363 52.037 0.075 0.000 0.760 347 A CB 0.245 19.294 19.000 0.082 0.000 0.995 347 A HN 0.178 nan 8.150 nan 0.000 0.501 348 A N 2.144 124.986 122.820 0.036 0.000 2.462 348 A HA 0.548 4.868 4.320 -0.000 0.000 0.243 348 A C 1.575 179.159 177.584 -0.000 0.000 1.076 348 A CA 0.809 52.854 52.037 0.013 0.000 0.773 348 A CB -0.756 18.255 19.000 0.017 0.000 1.010 348 A HN 2.900 nan 8.150 nan 0.000 0.493 349 G N 0.412 109.188 108.800 -0.041 0.000 2.591 349 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.298 349 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.298 349 G C 0.785 175.578 174.900 -0.178 0.000 1.195 349 G CA 0.633 45.681 45.100 -0.086 0.000 0.989 349 G HN 1.152 nan 8.290 nan 0.000 0.551 350 L N 2.055 123.213 121.223 -0.109 0.000 2.446 350 L HA 0.383 4.722 4.340 -0.000 0.000 0.219 350 L C 2.343 179.241 176.870 0.046 0.000 1.116 350 L CA 0.935 55.716 54.840 -0.098 0.000 0.844 350 L CB -0.343 41.707 42.059 -0.015 0.000 0.970 350 L HN 1.969 nan 8.230 nan 0.000 0.457 351 G N 1.375 110.207 108.800 0.053 0.000 2.198 351 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 351 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 351 G C 0.087 175.007 174.900 0.033 0.000 1.025 351 G CA 0.136 45.276 45.100 0.066 0.000 0.769 351 G HN 0.306 nan 8.290 nan 0.000 0.507 352 I N 0.749 121.325 120.570 0.010 0.000 2.525 352 I HA 0.672 4.842 4.170 -0.000 0.000 0.301 352 I C 0.543 176.514 176.117 -0.243 0.000 0.992 352 I CA -0.281 60.944 61.300 -0.125 0.000 1.162 352 I CB 2.128 40.019 38.000 -0.181 0.000 1.332 352 I HN 0.392 nan 8.210 nan 0.000 0.458 353 S N 3.877 119.360 115.700 -0.362 0.000 2.570 353 S HA 0.607 5.077 4.470 -0.000 0.000 0.270 353 S C -1.150 173.301 174.600 -0.249 0.000 1.149 353 S CA -0.746 57.283 58.200 -0.286 0.000 0.837 353 S CB 2.496 65.686 63.200 -0.015 0.000 1.124 353 S HN 0.779 nan 8.310 nan 0.000 0.465 354 H N 0.000 118.984 119.070 -0.143 0.000 2.539 354 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 354 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 354 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496