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 1nhc_1_C DATA FIRST_RESID 33 DATA SEQUENCE STcTFTSASE ASESISScSD VVLSSIEVPA GETLDLSDAA DGSTITFEGT DATA SEQUENCE TSFGYKEWKG PLIRFGGKDL TVTMADGAVI DGDGSRWWDS KGTNGGKTKP DATA SEQUENCE KFMYIHDVED STFKGINIKN TPVQAISVQA TNVHLNDFTI DNSDGDDNGG DATA SEQUENCE HNTDGFDISE STGVYISGAT VKNQDDcIAI NSGESISFTG GTcSGGHGLS DATA SEQUENCE IGSVGGRDDN TVKNVTISDS TVSNSANGVR IKTIYKETGD VSEITYSNIQ DATA SEQUENCE LSGITDYGIV IEQDYENGSP TGTPSTGIPI TDVTVDGVTG TLEDDATQVY DATA SEQUENCE ILcGDGScSD WTWSGVDLSG GKTSDKcENV PSGASc 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.566 174.600 -0.056 0.000 1.055 33 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 33 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 34 T N 3.175 117.686 114.554 -0.072 0.000 2.720 34 T HA 0.057 4.407 4.350 -0.001 0.000 0.255 34 T C 0.024 174.624 174.700 -0.167 0.000 1.021 34 T CA 0.546 62.578 62.100 -0.114 0.000 1.145 34 T CB -0.770 68.033 68.868 -0.108 0.000 1.036 34 T HN 0.612 nan 8.240 nan 0.000 0.479 35 c N 4.427 122.867 118.600 -0.267 0.000 2.319 35 c HA 0.549 5.119 4.570 -0.001 0.000 0.335 35 c C 0.995 174.678 174.090 -0.678 0.000 1.274 35 c CA -0.741 55.312 56.329 -0.460 0.000 1.806 35 c CB 0.613 42.767 42.510 -0.593 0.000 2.329 35 c HN 0.871 nan 8.230 nan 0.000 0.524 36 T N 3.745 117.962 114.554 -0.561 0.000 2.770 36 T HA 0.525 4.874 4.350 -0.001 0.000 0.283 36 T C -0.714 173.760 174.700 -0.378 0.000 0.988 36 T CA 0.039 61.872 62.100 -0.444 0.000 0.957 36 T CB 0.278 69.024 68.868 -0.203 0.000 0.930 36 T HN 0.433 nan 8.240 nan 0.000 0.443 37 F N 1.827 121.739 119.950 -0.062 0.000 2.458 37 F HA 0.366 4.892 4.527 -0.001 0.000 0.336 37 F C 1.664 177.426 175.800 -0.062 0.000 1.114 37 F CA -1.105 56.858 58.000 -0.062 0.000 0.987 37 F CB 1.871 40.826 39.000 -0.076 0.000 1.130 37 F HN 0.577 nan 8.300 nan 0.000 0.458 38 T N -2.408 112.228 114.554 0.137 0.000 3.054 38 T HA 0.204 4.553 4.350 -0.001 0.000 0.255 38 T C 0.158 174.875 174.700 0.028 0.000 1.035 38 T CA -0.039 62.093 62.100 0.053 0.000 0.941 38 T CB -0.119 68.766 68.868 0.029 0.000 1.026 38 T HN 0.482 nan 8.240 nan 0.000 0.533 39 S N -0.606 115.111 115.700 0.029 0.000 2.588 39 S HA 0.793 5.262 4.470 -0.001 0.000 0.275 39 S C 1.134 175.700 174.600 -0.057 0.000 1.130 39 S CA -0.432 57.755 58.200 -0.021 0.000 0.855 39 S CB 1.438 64.622 63.200 -0.027 0.000 1.116 39 S HN 0.179 nan 8.310 nan 0.000 0.472 40 A N 1.948 124.726 122.820 -0.070 0.000 1.930 40 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 40 A C 2.315 179.821 177.584 -0.130 0.000 1.175 40 A CA 2.065 54.047 52.037 -0.091 0.000 0.627 40 A CB -1.542 17.422 19.000 -0.061 0.000 0.815 40 A HN 1.511 nan 8.150 nan 0.000 0.443 41 S N 0.174 115.807 115.700 -0.111 0.000 2.356 41 S HA -0.222 4.248 4.470 -0.001 0.000 0.223 41 S C 1.698 176.187 174.600 -0.187 0.000 1.032 41 S CA 1.430 59.557 58.200 -0.121 0.000 1.005 41 S CB -0.611 62.538 63.200 -0.084 0.000 0.867 41 S HN 0.666 nan 8.310 nan 0.000 0.449 42 E N 1.927 122.006 120.200 -0.201 0.000 2.058 42 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 42 E C 2.484 178.607 176.600 -0.795 0.000 0.997 42 E CA 1.154 57.362 56.400 -0.320 0.000 0.801 42 E CB -0.488 29.136 29.700 -0.127 0.000 0.746 42 E HN 0.709 nan 8.360 nan 0.000 0.450 43 A N 0.897 123.233 122.820 -0.807 0.000 1.877 43 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 43 A C 2.283 179.536 177.584 -0.552 0.000 1.186 43 A CA 1.861 53.308 52.037 -0.983 0.000 0.620 43 A CB -0.748 18.015 19.000 -0.394 0.000 0.822 43 A HN 0.239 nan 8.150 nan 0.000 0.443 44 S N -0.473 115.033 115.700 -0.324 0.000 2.382 44 S HA -0.200 4.270 4.470 -0.001 0.000 0.228 44 S C 1.844 176.334 174.600 -0.185 0.000 1.027 44 S CA 1.790 59.872 58.200 -0.198 0.000 0.991 44 S CB -0.361 62.759 63.200 -0.134 0.000 0.823 44 S HN 0.662 nan 8.310 nan 0.000 0.469 45 E N -0.086 119.982 120.200 -0.220 0.000 2.158 45 E HA 0.060 4.409 4.350 -0.001 0.000 0.191 45 E C 1.553 178.067 176.600 -0.144 0.000 0.982 45 E CA 1.055 57.363 56.400 -0.152 0.000 0.823 45 E CB 0.084 29.706 29.700 -0.129 0.000 0.766 45 E HN 0.428 nan 8.360 nan 0.000 0.468 46 S N -0.111 115.441 115.700 -0.246 0.000 2.632 46 S HA 0.181 4.650 4.470 -0.001 0.000 0.237 46 S C 1.515 176.131 174.600 0.027 0.000 1.037 46 S CA -0.430 57.709 58.200 -0.102 0.000 1.009 46 S CB 0.489 63.678 63.200 -0.019 0.000 0.974 46 S HN 0.168 nan 8.310 nan 0.000 0.544 47 I N 2.736 123.263 120.570 -0.071 0.000 2.361 47 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 47 I C 2.298 178.477 176.117 0.102 0.000 1.133 47 I CA 1.492 62.863 61.300 0.118 0.000 1.413 47 I CB -0.092 37.942 38.000 0.056 0.000 1.073 47 I HN 0.402 nan 8.210 nan 0.000 0.424 48 S N -0.150 115.579 115.700 0.048 0.000 2.465 48 S HA -0.154 4.315 4.470 -0.001 0.000 0.241 48 S C 1.814 176.446 174.600 0.052 0.000 1.000 48 S CA 1.189 59.416 58.200 0.046 0.000 0.964 48 S CB -0.720 62.496 63.200 0.027 0.000 0.763 48 S HN 0.642 nan 8.310 nan 0.000 0.512 49 S N -0.810 114.930 115.700 0.067 0.000 2.556 49 S HA 0.312 4.782 4.470 -0.001 0.000 0.216 49 S C 0.528 175.164 174.600 0.061 0.000 0.970 49 S CA -0.456 57.779 58.200 0.059 0.000 0.912 49 S CB -0.735 62.500 63.200 0.059 0.000 0.790 49 S HN 0.548 nan 8.310 nan 0.000 0.504 50 c N 2.623 121.271 118.600 0.081 0.000 2.355 50 c HA 0.721 5.290 4.570 -0.001 0.000 0.332 50 c C 1.819 175.929 174.090 0.033 0.000 1.255 50 c CA -0.334 56.027 56.329 0.053 0.000 1.792 50 c CB 1.190 43.742 42.510 0.070 0.000 2.300 50 c HN 0.614 nan 8.230 nan 0.000 0.515 51 S N -0.231 115.473 115.700 0.008 0.000 2.486 51 S HA 0.053 4.522 4.470 -0.001 0.000 0.220 51 S C -0.094 174.500 174.600 -0.011 0.000 1.011 51 S CA 0.503 58.705 58.200 0.003 0.000 0.921 51 S CB -0.013 63.186 63.200 -0.001 0.000 0.785 51 S HN 0.822 nan 8.310 nan 0.000 0.517 52 D N 0.920 121.301 120.400 -0.032 0.000 2.686 52 D HA 0.532 5.172 4.640 -0.001 0.000 0.249 52 D C -1.615 174.623 176.300 -0.102 0.000 1.260 52 D CA -0.369 53.598 54.000 -0.054 0.000 0.910 52 D CB 2.114 42.881 40.800 -0.055 0.000 1.323 52 D HN 0.022 nan 8.370 nan 0.000 0.561 53 V N 3.537 123.388 119.914 -0.104 0.000 2.540 53 V HA 0.521 4.640 4.120 -0.001 0.000 0.302 53 V C -0.116 175.868 176.094 -0.184 0.000 1.035 53 V CA -0.808 61.385 62.300 -0.179 0.000 0.873 53 V CB 2.037 33.828 31.823 -0.053 0.000 0.992 53 V HN 0.383 nan 8.190 nan 0.000 0.428 54 V N 6.115 125.871 119.914 -0.263 0.000 2.448 54 V HA 0.469 4.589 4.120 -0.001 0.000 0.295 54 V C -0.280 175.698 176.094 -0.193 0.000 1.025 54 V CA -0.497 61.686 62.300 -0.194 0.000 0.859 54 V CB 1.781 33.512 31.823 -0.153 0.000 0.988 54 V HN 0.641 nan 8.190 nan 0.000 0.431 55 L N 4.054 125.167 121.223 -0.184 0.000 2.297 55 L HA 0.428 4.767 4.340 -0.001 0.000 0.277 55 L C 0.404 177.232 176.870 -0.069 0.000 1.040 55 L CA 0.068 54.816 54.840 -0.152 0.000 0.867 55 L CB 1.431 43.244 42.059 -0.410 0.000 1.244 55 L HN 0.633 nan 8.230 nan 0.000 0.433 56 S N 1.602 117.287 115.700 -0.026 0.000 2.415 56 S HA 0.199 4.668 4.470 -0.001 0.000 0.313 56 S C 0.649 175.255 174.600 0.009 0.000 1.067 56 S CA -0.382 57.815 58.200 -0.006 0.000 1.099 56 S CB 0.201 63.391 63.200 -0.017 0.000 0.991 56 S HN 0.674 nan 8.310 nan 0.000 0.491 57 S N 3.323 119.039 115.700 0.025 0.000 3.559 57 S HA -0.174 4.295 4.470 -0.001 0.000 0.369 57 S C 0.314 174.908 174.600 -0.010 0.000 0.987 57 S CA 0.413 58.623 58.200 0.016 0.000 1.187 57 S CB -1.735 61.472 63.200 0.010 0.000 0.914 57 S HN 0.791 nan 8.310 nan 0.000 0.480 58 I N 1.547 122.106 120.570 -0.019 0.000 2.533 58 I HA 0.044 4.213 4.170 -0.001 0.000 0.284 58 I C 0.921 176.966 176.117 -0.121 0.000 1.109 58 I CA 0.551 61.817 61.300 -0.056 0.000 1.412 58 I CB 0.436 38.404 38.000 -0.052 0.000 1.396 58 I HN 0.265 nan 8.210 nan 0.000 0.543 59 E N 6.118 126.258 120.200 -0.100 0.000 1.993 59 E HA 0.248 4.597 4.350 -0.001 0.000 0.271 59 E C -0.818 175.713 176.600 -0.115 0.000 1.008 59 E CA -0.535 55.794 56.400 -0.119 0.000 0.814 59 E CB 1.197 30.861 29.700 -0.060 0.000 1.098 59 E HN 0.340 nan 8.360 nan 0.000 0.407 60 V N 5.119 124.920 119.914 -0.190 0.000 2.529 60 V HA 0.062 4.181 4.120 -0.001 0.000 0.292 60 V C -1.898 174.204 176.094 0.014 0.000 1.028 60 V CA -1.438 60.815 62.300 -0.079 0.000 1.074 60 V CB 0.062 31.864 31.823 -0.034 0.000 0.958 60 V HN 0.509 nan 8.190 nan 0.000 0.481 61 P HA 0.166 nan 4.420 nan 0.000 0.269 61 P C -0.216 177.086 177.300 0.005 0.000 1.215 61 P CA -0.114 62.982 63.100 -0.007 0.000 0.780 61 P CB 0.439 32.111 31.700 -0.046 0.000 0.898 62 A N 2.478 125.294 122.820 -0.007 0.000 2.567 62 A HA 0.381 4.700 4.320 -0.001 0.000 0.240 62 A C 1.540 178.958 177.584 -0.276 0.000 1.053 62 A CA 0.808 52.821 52.037 -0.039 0.000 0.755 62 A CB -1.528 17.456 19.000 -0.027 0.000 0.978 62 A HN 0.906 nan 8.150 nan 0.000 0.507 63 G N 1.619 110.079 108.800 -0.568 0.000 2.162 63 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.260 63 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.260 63 G C -0.033 173.978 174.900 -1.482 0.000 0.976 63 G CA 0.683 44.878 45.100 -1.508 0.000 0.655 63 G HN 0.903 nan 8.290 nan 0.000 0.533 64 E N -0.218 119.629 120.200 -0.588 0.000 2.263 64 E HA 0.584 4.933 4.350 -0.001 0.000 0.264 64 E C -0.542 176.166 176.600 0.180 0.000 0.923 64 E CA -0.622 55.642 56.400 -0.226 0.000 0.802 64 E CB 1.457 31.089 29.700 -0.114 0.000 1.228 64 E HN 0.080 nan 8.360 nan 0.000 0.417 65 T N 1.686 116.355 114.554 0.192 0.000 2.837 65 T HA 0.208 4.558 4.350 -0.001 0.000 0.285 65 T C -0.399 174.342 174.700 0.068 0.000 0.984 65 T CA -0.609 61.591 62.100 0.166 0.000 1.049 65 T CB 0.463 69.389 68.868 0.097 0.000 0.947 65 T HN 0.165 nan 8.240 nan 0.000 0.472 66 L N 4.230 125.492 121.223 0.065 0.000 2.433 66 L HA 0.299 4.638 4.340 -0.001 0.000 0.284 66 L C -0.159 176.665 176.870 -0.077 0.000 1.120 66 L CA -0.203 54.640 54.840 0.006 0.000 0.879 66 L CB -0.263 41.828 42.059 0.054 0.000 1.232 66 L HN 0.447 nan 8.230 nan 0.000 0.454 67 D N 4.864 125.217 120.400 -0.077 0.000 2.428 67 D HA 0.180 4.819 4.640 -0.001 0.000 0.221 67 D C 0.397 176.637 176.300 -0.100 0.000 1.123 67 D CA -0.028 53.922 54.000 -0.083 0.000 0.869 67 D CB 0.571 41.341 40.800 -0.049 0.000 1.032 67 D HN 0.624 nan 8.370 nan 0.000 0.506 68 L N 2.549 123.693 121.223 -0.131 0.000 2.741 68 L HA 0.080 4.419 4.340 -0.001 0.000 0.237 68 L C 1.968 178.845 176.870 0.011 0.000 1.178 68 L CA -0.115 54.670 54.840 -0.093 0.000 0.973 68 L CB 0.030 41.971 42.059 -0.197 0.000 1.255 68 L HN 0.273 nan 8.230 nan 0.000 0.498 69 S N -2.119 113.593 115.700 0.021 0.000 2.515 69 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 69 S C 0.975 175.623 174.600 0.080 0.000 0.987 69 S CA 0.595 58.845 58.200 0.084 0.000 0.936 69 S CB -0.124 63.125 63.200 0.081 0.000 0.766 69 S HN 0.305 nan 8.310 nan 0.000 0.528 70 D N 2.201 122.630 120.400 0.048 0.000 2.395 70 D HA 0.469 5.108 4.640 -0.001 0.000 0.226 70 D C 0.470 176.803 176.300 0.056 0.000 1.146 70 D CA 0.046 54.072 54.000 0.044 0.000 0.830 70 D CB 0.300 41.111 40.800 0.018 0.000 0.958 70 D HN 0.570 nan 8.370 nan 0.000 0.501 71 A N 0.712 123.581 122.820 0.080 0.000 2.540 71 A HA 0.443 4.762 4.320 -0.001 0.000 0.239 71 A C 0.783 178.413 177.584 0.077 0.000 1.061 71 A CA -0.161 51.930 52.037 0.089 0.000 0.758 71 A CB 0.239 19.313 19.000 0.124 0.000 0.991 71 A HN 0.245 nan 8.150 nan 0.000 0.502 72 A N 3.012 125.872 122.820 0.066 0.000 2.462 72 A HA 0.422 4.742 4.320 -0.001 0.000 0.243 72 A C 0.043 177.657 177.584 0.051 0.000 1.076 72 A CA -0.457 51.611 52.037 0.053 0.000 0.773 72 A CB -0.046 18.981 19.000 0.045 0.000 1.010 72 A HN 0.831 nan 8.150 nan 0.000 0.493 73 D N 0.989 121.417 120.400 0.046 0.000 2.488 73 D HA 0.359 4.998 4.640 -0.001 0.000 0.238 73 D C 1.365 177.685 176.300 0.033 0.000 1.138 73 D CA 1.921 55.947 54.000 0.043 0.000 0.873 73 D CB 0.532 41.356 40.800 0.041 0.000 1.183 73 D HN 1.120 nan 8.370 nan 0.000 0.458 74 G N 1.604 110.421 108.800 0.030 0.000 2.162 74 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 74 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 74 G C 0.448 175.355 174.900 0.012 0.000 0.976 74 G CA 0.636 45.747 45.100 0.018 0.000 0.655 74 G HN 0.734 nan 8.290 nan 0.000 0.533 75 S N -0.700 115.010 115.700 0.017 0.000 2.632 75 S HA 0.710 5.179 4.470 -0.001 0.000 0.267 75 S C 0.092 174.689 174.600 -0.005 0.000 1.276 75 S CA 0.264 58.471 58.200 0.011 0.000 0.998 75 S CB 1.997 65.213 63.200 0.027 0.000 0.953 75 S HN 0.484 nan 8.310 nan 0.000 0.547 76 T N 1.662 116.209 114.554 -0.012 0.000 2.794 76 T HA 0.554 4.904 4.350 -0.001 0.000 0.280 76 T C -0.387 174.301 174.700 -0.019 0.000 0.987 76 T CA -0.393 61.693 62.100 -0.023 0.000 0.993 76 T CB 0.172 69.025 68.868 -0.024 0.000 0.939 76 T HN 0.552 nan 8.240 nan 0.000 0.449 77 I N 2.770 123.332 120.570 -0.013 0.000 2.436 77 I HA 0.396 4.565 4.170 -0.001 0.000 0.289 77 I C -0.065 176.051 176.117 -0.001 0.000 1.010 77 I CA -0.607 60.686 61.300 -0.011 0.000 1.098 77 I CB 2.084 40.120 38.000 0.060 0.000 1.266 77 I HN 0.495 nan 8.210 nan 0.000 0.434 78 T N 5.794 120.315 114.554 -0.055 0.000 2.841 78 T HA 0.494 4.843 4.350 -0.001 0.000 0.285 78 T C -0.542 174.129 174.700 -0.047 0.000 0.991 78 T CA -0.422 61.689 62.100 0.017 0.000 0.966 78 T CB 0.719 69.593 68.868 0.010 0.000 0.962 78 T HN 0.060 nan 8.240 nan 0.000 0.438 79 F N 2.359 122.342 119.950 0.056 0.000 2.438 79 F HA 0.419 4.945 4.527 -0.001 0.000 0.356 79 F C 0.983 176.803 175.800 0.033 0.000 1.099 79 F CA -0.593 57.441 58.000 0.057 0.000 1.185 79 F CB 0.799 39.847 39.000 0.081 0.000 1.115 79 F HN 0.482 nan 8.300 nan 0.000 0.526 80 E N 1.754 122.050 120.200 0.160 0.000 2.227 80 E HA 0.556 4.905 4.350 -0.001 0.000 0.268 80 E C 0.487 177.146 176.600 0.098 0.000 0.907 80 E CA -0.216 56.243 56.400 0.098 0.000 0.786 80 E CB 1.626 31.348 29.700 0.037 0.000 1.191 80 E HN 0.776 nan 8.360 nan 0.000 0.411 81 G N 2.149 110.994 108.800 0.075 0.000 2.566 81 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.280 81 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.280 81 G C -0.377 174.569 174.900 0.078 0.000 1.225 81 G CA 0.115 45.252 45.100 0.061 0.000 0.966 81 G HN 0.572 nan 8.290 nan 0.000 0.560 82 T N 1.472 116.062 114.554 0.060 0.000 2.758 82 T HA 0.600 4.950 4.350 -0.001 0.000 0.285 82 T C 0.205 174.933 174.700 0.047 0.000 0.981 82 T CA 0.299 62.436 62.100 0.062 0.000 0.965 82 T CB 1.337 70.232 68.868 0.045 0.000 0.927 82 T HN 0.709 nan 8.240 nan 0.000 0.448 83 T N 3.723 118.319 114.554 0.070 0.000 2.806 83 T HA 0.565 4.914 4.350 -0.001 0.000 0.290 83 T C 0.368 174.970 174.700 -0.163 0.000 0.966 83 T CA -0.640 61.446 62.100 -0.024 0.000 1.060 83 T CB 0.663 69.598 68.868 0.113 0.000 0.927 83 T HN 0.716 nan 8.240 nan 0.000 0.485 84 S N 1.949 117.401 115.700 -0.414 0.000 2.697 84 S HA 0.885 5.354 4.470 -0.001 0.000 0.289 84 S C -1.450 172.656 174.600 -0.823 0.000 1.149 84 S CA -0.973 57.002 58.200 -0.374 0.000 0.850 84 S CB 1.267 64.430 63.200 -0.063 0.000 1.151 84 S HN 0.452 nan 8.310 nan 0.000 0.491 85 F N -0.220 119.830 119.950 0.168 0.000 2.591 85 F HA 0.686 5.212 4.527 -0.001 0.000 0.309 85 F C 0.812 176.743 175.800 0.218 0.000 1.098 85 F CA -0.619 57.499 58.000 0.196 0.000 0.937 85 F CB 1.820 40.977 39.000 0.262 0.000 1.250 85 F HN 0.991 nan 8.300 nan 0.000 0.447 86 G N 0.348 109.339 108.800 0.319 0.000 2.569 86 G HA2 0.183 4.143 3.960 -0.001 0.000 0.249 86 G HA3 0.183 4.143 3.960 -0.001 0.000 0.249 86 G C -1.701 173.391 174.900 0.320 0.000 1.216 86 G CA -0.222 45.017 45.100 0.232 0.000 0.845 86 G HN 0.649 nan 8.290 nan 0.000 0.568 87 Y N 0.954 121.288 120.300 0.056 0.000 2.365 87 Y HA 0.503 5.052 4.550 -0.001 0.000 0.340 87 Y C 0.420 176.344 175.900 0.041 0.000 1.016 87 Y CA -0.092 57.969 58.100 -0.065 0.000 1.196 87 Y CB 0.662 38.928 38.460 -0.323 0.000 1.167 87 Y HN 0.445 nan 8.280 nan 0.000 0.509 88 K N 4.680 124.880 120.400 -0.333 0.000 2.542 88 K HA 0.249 4.569 4.320 -0.001 0.000 0.259 88 K C -1.412 175.217 176.600 0.048 0.000 0.932 88 K CA -0.676 55.476 56.287 -0.225 0.000 0.820 88 K CB 1.377 33.800 32.500 -0.128 0.000 1.345 88 K HN 0.689 nan 8.250 nan 0.000 0.432 89 E N 4.867 125.061 120.200 -0.010 0.000 1.865 89 E HA 0.114 4.464 4.350 -0.001 0.000 0.269 89 E C -0.712 176.085 176.600 0.329 0.000 1.177 89 E CA -0.217 56.325 56.400 0.236 0.000 0.932 89 E CB 0.279 30.065 29.700 0.145 0.000 1.066 89 E HN 0.366 nan 8.360 nan 0.000 0.405 90 W N 1.792 123.115 121.300 0.039 0.000 2.988 90 W HA 0.356 5.016 4.660 -0.000 0.000 0.355 90 W C -0.421 176.061 176.519 -0.060 0.000 1.233 90 W CA -1.183 56.156 57.345 -0.011 0.000 1.176 90 W CB 0.288 29.737 29.460 -0.018 0.000 1.477 90 W HN 0.055 nan 8.180 nan 0.000 0.582 91 K N 1.157 121.375 120.400 -0.305 0.000 2.426 91 K HA 0.328 4.647 4.320 -0.001 0.000 0.193 91 K C 1.152 177.242 176.600 -0.850 0.000 1.028 91 K CA 0.912 56.925 56.287 -0.457 0.000 1.047 91 K CB 0.122 32.513 32.500 -0.181 0.000 0.821 91 K HN 0.809 nan 8.250 nan 0.000 0.513 92 G N 2.453 110.193 108.800 -1.767 0.000 2.642 92 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.231 92 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.231 92 G C -2.742 171.562 174.900 -0.994 0.000 1.338 92 G CA -0.752 43.298 45.100 -1.750 0.000 0.883 92 G HN 0.058 nan 8.290 nan 0.000 0.570 93 P HA 0.442 nan 4.420 nan 0.000 0.279 93 P C 1.175 178.119 177.300 -0.594 0.000 1.252 93 P CA -0.583 61.961 63.100 -0.926 0.000 0.811 93 P CB 0.804 31.663 31.700 -1.402 0.000 1.035 94 L N 0.575 121.449 121.223 -0.580 0.000 2.217 94 L HA 0.117 4.457 4.340 -0.001 0.000 0.211 94 L C 0.954 177.667 176.870 -0.262 0.000 1.107 94 L CA 1.153 55.750 54.840 -0.405 0.000 0.783 94 L CB -0.275 41.236 42.059 -0.913 0.000 0.919 94 L HN 0.320 nan 8.230 nan 0.000 0.442 95 I N -0.805 119.522 120.570 -0.405 0.000 2.607 95 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 95 I C -0.382 175.562 176.117 -0.288 0.000 1.129 95 I CA -0.474 60.659 61.300 -0.277 0.000 1.042 95 I CB 2.519 40.356 38.000 -0.271 0.000 1.242 95 I HN -0.079 nan 8.210 nan 0.000 0.421 96 R N 5.558 125.902 120.500 -0.261 0.000 2.476 96 R HA 0.609 4.948 4.340 -0.001 0.000 0.305 96 R C -1.757 174.435 176.300 -0.179 0.000 0.965 96 R CA -0.408 55.608 56.100 -0.140 0.000 0.867 96 R CB 1.220 31.478 30.300 -0.070 0.000 1.176 96 R HN 0.379 nan 8.270 nan 0.000 0.447 97 F N 1.438 121.482 119.950 0.157 0.000 2.411 97 F HA 0.762 5.288 4.527 -0.001 0.000 0.324 97 F C 1.060 176.974 175.800 0.189 0.000 1.086 97 F CA 0.068 58.199 58.000 0.218 0.000 1.028 97 F CB 2.250 41.467 39.000 0.361 0.000 1.284 97 F HN 0.670 nan 8.300 nan 0.000 0.501 98 G N -0.448 108.592 108.800 0.400 0.000 2.596 98 G HA2 0.560 4.519 3.960 -0.001 0.000 0.296 98 G HA3 0.560 4.519 3.960 -0.001 0.000 0.296 98 G C -0.981 174.055 174.900 0.227 0.000 1.513 98 G CA -0.043 45.218 45.100 0.269 0.000 0.851 98 G HN 1.210 nan 8.290 nan 0.000 0.548 99 G N -0.383 108.525 108.800 0.180 0.000 2.343 99 G HA2 0.465 4.424 3.960 -0.001 0.000 0.465 99 G HA3 0.465 4.424 3.960 -0.001 0.000 0.465 99 G C -1.209 173.767 174.900 0.127 0.000 1.282 99 G CA -0.198 44.985 45.100 0.138 0.000 0.996 99 G HN 0.887 nan 8.290 nan 0.000 0.521 100 K N -0.099 120.358 120.400 0.096 0.000 2.371 100 K HA 0.558 4.877 4.320 -0.001 0.000 0.251 100 K C -0.481 176.159 176.600 0.065 0.000 0.934 100 K CA -0.212 56.124 56.287 0.082 0.000 0.798 100 K CB 1.121 33.662 32.500 0.067 0.000 1.204 100 K HN 0.567 nan 8.250 nan 0.000 0.427 101 D N 1.802 122.240 120.400 0.064 0.000 2.723 101 D HA -0.190 4.449 4.640 -0.001 0.000 0.236 101 D C -0.580 175.735 176.300 0.024 0.000 1.138 101 D CA 0.974 55.001 54.000 0.045 0.000 0.676 101 D CB -1.060 39.762 40.800 0.036 0.000 1.069 101 D HN 0.390 nan 8.370 nan 0.000 0.430 102 L N -0.464 120.767 121.223 0.012 0.000 2.399 102 L HA 0.507 4.846 4.340 -0.001 0.000 0.265 102 L C 0.968 177.775 176.870 -0.104 0.000 1.089 102 L CA -0.255 54.560 54.840 -0.042 0.000 0.802 102 L CB 1.415 43.437 42.059 -0.062 0.000 1.180 102 L HN -0.183 nan 8.230 nan 0.000 0.454 103 T N 1.382 115.864 114.554 -0.120 0.000 2.847 103 T HA 0.505 4.855 4.350 -0.001 0.000 0.291 103 T C -0.542 174.049 174.700 -0.182 0.000 0.998 103 T CA -0.393 61.625 62.100 -0.138 0.000 0.967 103 T CB 1.660 70.491 68.868 -0.062 0.000 0.954 103 T HN 0.201 nan 8.240 nan 0.000 0.441 104 V N 3.144 122.875 119.914 -0.306 0.000 2.448 104 V HA 0.817 4.936 4.120 -0.001 0.000 0.295 104 V C 0.258 176.339 176.094 -0.021 0.000 1.025 104 V CA -0.497 61.673 62.300 -0.216 0.000 0.859 104 V CB 1.783 33.263 31.823 -0.572 0.000 0.988 104 V HN 0.943 nan 8.190 nan 0.000 0.431 105 T N 4.667 119.279 114.554 0.098 0.000 2.696 105 T HA 0.709 5.058 4.350 -0.001 0.000 0.291 105 T C -1.506 173.309 174.700 0.192 0.000 1.095 105 T CA -0.661 61.504 62.100 0.109 0.000 1.026 105 T CB 1.750 70.654 68.868 0.060 0.000 1.390 105 T HN 0.439 nan 8.240 nan 0.000 0.513 106 M N 1.908 121.582 119.600 0.123 0.000 2.395 106 M HA 0.634 5.113 4.480 -0.001 0.000 0.307 106 M C 0.084 176.438 176.300 0.090 0.000 1.091 106 M CA -0.819 54.562 55.300 0.135 0.000 0.919 106 M CB 1.179 33.819 32.600 0.067 0.000 1.662 106 M HN 0.784 nan 8.290 nan 0.000 0.440 107 A N 1.395 124.271 122.820 0.093 0.000 2.346 107 A HA 0.339 4.659 4.320 -0.001 0.000 0.252 107 A C -0.235 177.378 177.584 0.050 0.000 1.089 107 A CA -0.306 51.766 52.037 0.059 0.000 0.797 107 A CB 0.073 19.104 19.000 0.052 0.000 1.047 107 A HN 0.773 nan 8.150 nan 0.000 0.494 108 D N 0.139 120.561 120.400 0.036 0.000 2.583 108 D HA 0.345 4.984 4.640 -0.001 0.000 0.232 108 D C 1.403 177.724 176.300 0.034 0.000 1.128 108 D CA 2.177 56.195 54.000 0.030 0.000 0.859 108 D CB 0.363 41.177 40.800 0.023 0.000 1.169 108 D HN 1.118 nan 8.370 nan 0.000 0.481 109 G N 1.389 110.209 108.800 0.033 0.000 2.234 109 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 109 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 109 G C 0.549 175.475 174.900 0.042 0.000 0.987 109 G CA 0.413 45.534 45.100 0.034 0.000 0.625 109 G HN 0.882 nan 8.290 nan 0.000 0.532 110 A N -0.639 122.213 122.820 0.053 0.000 2.371 110 A HA 0.796 5.115 4.320 -0.001 0.000 0.257 110 A C 0.203 177.821 177.584 0.056 0.000 1.089 110 A CA 0.544 52.624 52.037 0.071 0.000 0.794 110 A CB 1.584 20.651 19.000 0.112 0.000 1.029 110 A HN 1.691 nan 8.150 nan 0.000 0.488 111 V N 2.697 122.650 119.914 0.064 0.000 3.012 111 V HA 0.542 4.661 4.120 -0.001 0.000 0.307 111 V C -1.229 174.909 176.094 0.074 0.000 1.166 111 V CA -0.657 61.673 62.300 0.050 0.000 0.974 111 V CB 2.060 33.915 31.823 0.053 0.000 1.040 111 V HN 0.738 nan 8.190 nan 0.000 0.428 112 I N 4.521 125.137 120.570 0.077 0.000 2.330 112 I HA 0.417 4.587 4.170 -0.001 0.000 0.286 112 I C -0.973 175.330 176.117 0.310 0.000 1.025 112 I CA -0.249 61.171 61.300 0.201 0.000 1.197 112 I CB 1.371 39.477 38.000 0.177 0.000 1.358 112 I HN 0.527 nan 8.210 nan 0.000 0.467 113 D N 4.942 125.542 120.400 0.332 0.000 2.427 113 D HA 0.287 4.927 4.640 -0.001 0.000 0.226 113 D C 1.046 177.627 176.300 0.468 0.000 1.076 113 D CA -0.372 53.800 54.000 0.286 0.000 0.849 113 D CB 1.844 42.751 40.800 0.179 0.000 1.052 113 D HN 0.627 nan 8.370 nan 0.000 0.515 114 G N 2.737 111.748 108.800 0.352 0.000 2.572 114 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.216 114 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.216 114 G C 0.717 175.799 174.900 0.304 0.000 1.133 114 G CA 0.162 45.470 45.100 0.347 0.000 0.791 114 G HN 0.673 nan 8.290 nan 0.000 0.538 115 D N -0.355 120.141 120.400 0.159 0.000 2.692 115 D HA -0.143 4.496 4.640 -0.001 0.000 0.233 115 D C 1.673 177.952 176.300 -0.035 0.000 1.172 115 D CA 0.942 54.971 54.000 0.049 0.000 0.636 115 D CB -1.235 39.632 40.800 0.112 0.000 1.028 115 D HN 0.269 nan 8.370 nan 0.000 0.419 116 G N -0.100 108.525 108.800 -0.291 0.000 2.479 116 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 116 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 116 G C 1.640 175.726 174.900 -1.356 0.000 1.115 116 G CA 1.212 45.949 45.100 -0.605 0.000 0.757 116 G HN 0.647 nan 8.290 nan 0.000 0.560 117 S N 0.635 115.483 115.700 -1.420 0.000 2.440 117 S HA -0.109 4.361 4.470 -0.001 0.000 0.238 117 S C 2.182 176.591 174.600 -0.317 0.000 1.010 117 S CA 0.994 58.712 58.200 -0.804 0.000 0.972 117 S CB -0.320 62.691 63.200 -0.315 0.000 0.774 117 S HN 0.507 nan 8.310 nan 0.000 0.501 118 R N -0.026 120.286 120.500 -0.315 0.000 2.105 118 R HA -0.009 4.331 4.340 -0.001 0.000 0.239 118 R C 1.953 178.100 176.300 -0.255 0.000 1.135 118 R CA 1.849 57.696 56.100 -0.421 0.000 0.967 118 R CB -0.250 29.627 30.300 -0.705 0.000 0.861 118 R HN 0.602 nan 8.270 nan 0.000 0.442 119 W N -0.851 120.464 121.300 0.025 0.000 2.762 119 W HA 0.068 4.727 4.660 -0.001 0.000 0.265 119 W C 0.065 176.707 176.519 0.204 0.000 1.263 119 W CA -0.827 56.619 57.345 0.168 0.000 1.411 119 W CB -0.142 29.407 29.460 0.148 0.000 1.065 119 W HN 0.009 nan 8.180 nan 0.000 0.609 120 W N 3.534 125.024 121.300 0.316 0.000 2.295 120 W HA 0.039 4.699 4.660 -0.001 0.000 0.335 120 W C 0.734 177.334 176.519 0.134 0.000 1.351 120 W CA 0.194 57.655 57.345 0.192 0.000 1.273 120 W CB -0.205 29.337 29.460 0.138 0.000 1.214 120 W HN 0.112 nan 8.180 nan 0.000 0.563 121 D N -1.319 119.280 120.400 0.331 0.000 2.615 121 D HA 0.044 4.683 4.640 -0.001 0.000 0.274 121 D C 0.481 176.841 176.300 0.101 0.000 1.512 121 D CA -0.108 54.005 54.000 0.188 0.000 0.803 121 D CB -0.198 40.703 40.800 0.170 0.000 1.182 121 D HN 0.186 nan 8.370 nan 0.000 0.473 122 S N -0.510 115.237 115.700 0.078 0.000 2.929 122 S HA -0.236 4.234 4.470 -0.001 0.000 0.271 122 S C 1.115 175.606 174.600 -0.181 0.000 1.295 122 S CA 1.517 59.690 58.200 -0.045 0.000 1.277 122 S CB -1.123 62.047 63.200 -0.051 0.000 1.557 122 S HN 0.543 nan 8.310 nan 0.000 0.666 123 K N 0.673 121.046 120.400 -0.045 0.000 2.391 123 K HA 0.380 4.699 4.320 -0.001 0.000 0.197 123 K C 1.675 178.343 176.600 0.114 0.000 1.087 123 K CA 0.432 56.686 56.287 -0.056 0.000 1.012 123 K CB 0.467 32.973 32.500 0.010 0.000 0.925 123 K HN 0.462 nan 8.250 nan 0.000 0.547 124 G N 1.887 110.804 108.800 0.194 0.000 2.651 124 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.315 124 G HA3 -0.447 3.512 3.960 -0.001 0.000 0.315 124 G C 0.979 175.970 174.900 0.151 0.000 1.258 124 G CA 1.430 46.660 45.100 0.218 0.000 1.002 124 G HN 0.325 nan 8.290 nan 0.000 0.551 125 T N -1.463 113.165 114.554 0.123 0.000 3.129 125 T HA 0.148 4.497 4.350 -0.001 0.000 0.251 125 T C 1.571 176.322 174.700 0.085 0.000 1.117 125 T CA 1.400 63.546 62.100 0.076 0.000 1.034 125 T CB -0.030 68.862 68.868 0.039 0.000 0.968 125 T HN 0.444 nan 8.240 nan 0.000 0.526 126 N N 1.311 120.080 118.700 0.115 0.000 2.373 126 N HA 0.331 5.071 4.740 -0.001 0.000 0.181 126 N C 0.910 176.462 175.510 0.071 0.000 1.082 126 N CA 0.553 53.659 53.050 0.094 0.000 0.885 126 N CB 0.918 39.476 38.487 0.119 0.000 0.977 126 N HN 0.681 nan 8.380 nan 0.000 0.462 127 G N -1.788 107.057 108.800 0.074 0.000 2.427 127 G HA2 0.446 4.405 3.960 -0.001 0.000 0.306 127 G HA3 0.446 4.405 3.960 -0.001 0.000 0.306 127 G C -0.010 174.937 174.900 0.078 0.000 1.280 127 G CA 0.106 45.244 45.100 0.063 0.000 0.837 127 G HN 0.317 nan 8.290 nan 0.000 0.482 128 G N -0.315 108.529 108.800 0.074 0.000 2.550 128 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.277 128 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.277 128 G C 0.288 175.258 174.900 0.116 0.000 1.190 128 G CA 0.691 45.846 45.100 0.093 0.000 0.971 128 G HN 0.955 nan 8.290 nan 0.000 0.559 129 K N 0.824 121.319 120.400 0.159 0.000 2.355 129 K HA 0.423 4.743 4.320 -0.001 0.000 0.270 129 K C 0.395 177.106 176.600 0.185 0.000 1.003 129 K CA 0.409 56.815 56.287 0.197 0.000 0.957 129 K CB 0.367 33.045 32.500 0.296 0.000 0.939 129 K HN 0.465 nan 8.250 nan 0.000 0.482 130 T N 3.643 118.298 114.554 0.167 0.000 2.834 130 T HA 0.090 4.439 4.350 -0.001 0.000 0.298 130 T C -0.218 174.559 174.700 0.127 0.000 0.966 130 T CA -0.023 62.148 62.100 0.117 0.000 1.141 130 T CB 0.175 69.105 68.868 0.104 0.000 0.905 130 T HN 0.321 nan 8.240 nan 0.000 0.535 131 K N 4.671 125.056 120.400 -0.026 0.000 2.397 131 K HA 0.411 4.731 4.320 -0.001 0.000 0.253 131 K C -2.732 173.593 176.600 -0.458 0.000 0.932 131 K CA -2.176 53.945 56.287 -0.277 0.000 0.795 131 K CB 1.987 34.396 32.500 -0.151 0.000 1.159 131 K HN 0.298 nan 8.250 nan 0.000 0.424 132 P HA 0.075 nan 4.420 nan 0.000 0.276 132 P C -0.783 176.159 177.300 -0.598 0.000 1.230 132 P CA -0.458 62.154 63.100 -0.813 0.000 0.776 132 P CB 0.634 31.692 31.700 -1.069 0.000 0.888 133 K N 2.338 122.441 120.400 -0.495 0.000 2.336 133 K HA 0.062 4.381 4.320 -0.001 0.000 0.262 133 K C 0.683 177.067 176.600 -0.360 0.000 0.992 133 K CA 0.038 56.139 56.287 -0.310 0.000 0.927 133 K CB -0.142 32.234 32.500 -0.207 0.000 0.956 133 K HN 0.447 nan 8.250 nan 0.000 0.495 134 F N 0.849 120.588 119.950 -0.352 0.000 2.324 134 F HA 0.220 4.746 4.527 -0.001 0.000 0.260 134 F C 0.741 176.375 175.800 -0.278 0.000 1.073 134 F CA 0.403 58.187 58.000 -0.361 0.000 1.073 134 F CB 0.277 39.120 39.000 -0.263 0.000 1.114 134 F HN 0.414 nan 8.300 nan 0.000 0.588 135 M N 0.908 120.483 119.600 -0.042 0.000 2.125 135 M HA 0.304 4.783 4.480 -0.001 0.000 0.321 135 M C -2.133 174.277 176.300 0.182 0.000 0.983 135 M CA -0.704 54.572 55.300 -0.040 0.000 0.934 135 M CB 0.910 33.591 32.600 0.135 0.000 1.542 135 M HN 0.068 nan 8.290 nan 0.000 0.424 136 Y N 5.926 126.145 120.300 -0.135 0.000 2.404 136 Y HA 0.390 4.939 4.550 -0.001 0.000 0.344 136 Y C -0.082 175.815 175.900 -0.004 0.000 0.970 136 Y CA -1.000 56.907 58.100 -0.321 0.000 1.180 136 Y CB 0.636 38.671 38.460 -0.708 0.000 1.138 136 Y HN 0.596 nan 8.280 nan 0.000 0.510 137 I N 5.583 126.280 120.570 0.212 0.000 2.318 137 I HA 0.214 4.383 4.170 -0.001 0.000 0.285 137 I C -0.113 176.200 176.117 0.327 0.000 1.127 137 I CA 0.081 61.514 61.300 0.223 0.000 1.243 137 I CB -0.184 37.771 38.000 -0.076 0.000 1.498 137 I HN 0.559 nan 8.210 nan 0.000 0.535 138 H N 4.138 123.294 119.070 0.144 0.000 2.569 138 H HA 0.237 4.793 4.556 -0.001 0.000 0.357 138 H C -0.366 175.028 175.328 0.111 0.000 1.153 138 H CA -1.131 54.955 56.048 0.064 0.000 1.193 138 H CB 1.680 31.453 29.762 0.018 0.000 1.602 138 H HN 0.422 nan 8.280 nan 0.000 0.523 139 D N 1.004 121.511 120.400 0.178 0.000 2.772 139 D HA -0.151 4.489 4.640 -0.001 0.000 0.233 139 D C -0.730 175.667 176.300 0.161 0.000 1.143 139 D CA 0.437 54.521 54.000 0.139 0.000 0.700 139 D CB -1.214 39.672 40.800 0.145 0.000 1.076 139 D HN 0.059 nan 8.370 nan 0.000 0.430 140 V N 0.393 120.407 119.914 0.167 0.000 2.495 140 V HA 0.435 4.554 4.120 -0.001 0.000 0.298 140 V C 0.228 176.406 176.094 0.140 0.000 1.031 140 V CA -0.453 61.962 62.300 0.191 0.000 0.871 140 V CB 2.369 34.358 31.823 0.276 0.000 0.988 140 V HN -0.009 nan 8.190 nan 0.000 0.432 141 E N 2.247 122.525 120.200 0.131 0.000 2.288 141 E HA 0.542 4.892 4.350 -0.001 0.000 0.268 141 E C -0.751 175.920 176.600 0.117 0.000 0.885 141 E CA -0.702 55.761 56.400 0.105 0.000 0.767 141 E CB 1.153 30.901 29.700 0.078 0.000 1.220 141 E HN 0.622 nan 8.360 nan 0.000 0.427 142 D N 0.543 121.015 120.400 0.120 0.000 2.689 142 D HA -0.151 4.489 4.640 -0.001 0.000 0.237 142 D C -0.827 175.557 176.300 0.140 0.000 1.148 142 D CA 1.058 55.136 54.000 0.130 0.000 0.656 142 D CB -1.194 39.661 40.800 0.093 0.000 1.050 142 D HN 0.237 nan 8.370 nan 0.000 0.426 143 S N -0.909 114.902 115.700 0.186 0.000 2.599 143 S HA 0.749 5.218 4.470 -0.001 0.000 0.287 143 S C -0.015 174.729 174.600 0.240 0.000 1.105 143 S CA -0.631 57.664 58.200 0.158 0.000 0.899 143 S CB 2.756 66.046 63.200 0.150 0.000 1.100 143 S HN 0.068 nan 8.310 nan 0.000 0.482 144 T N 2.131 116.761 114.554 0.126 0.000 2.848 144 T HA 0.617 4.967 4.350 -0.001 0.000 0.285 144 T C -1.511 173.236 174.700 0.079 0.000 0.995 144 T CA -0.273 61.954 62.100 0.211 0.000 0.970 144 T CB 0.340 69.279 68.868 0.118 0.000 0.976 144 T HN 0.333 nan 8.240 nan 0.000 0.441 145 F N 2.860 122.921 119.950 0.184 0.000 2.444 145 F HA 0.544 5.070 4.527 -0.001 0.000 0.342 145 F C 0.603 176.569 175.800 0.276 0.000 1.121 145 F CA -1.006 57.118 58.000 0.207 0.000 0.997 145 F CB 1.497 40.714 39.000 0.362 0.000 1.130 145 F HN 0.047 nan 8.300 nan 0.000 0.454 146 K N 1.703 122.256 120.400 0.255 0.000 2.463 146 K HA 0.498 4.818 4.320 -0.001 0.000 0.255 146 K C 0.462 177.110 176.600 0.081 0.000 0.942 146 K CA -0.316 56.081 56.287 0.184 0.000 0.814 146 K CB 1.765 34.329 32.500 0.106 0.000 1.122 146 K HN 0.796 nan 8.250 nan 0.000 0.425 147 G N 2.746 111.590 108.800 0.074 0.000 2.160 147 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.251 147 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.251 147 G C 0.255 175.078 174.900 -0.128 0.000 1.008 147 G CA -0.399 44.703 45.100 0.003 0.000 0.724 147 G HN 0.483 nan 8.290 nan 0.000 0.514 148 I N 1.101 121.432 120.570 -0.398 0.000 2.587 148 I HA 0.131 4.300 4.170 -0.001 0.000 0.284 148 I C 0.516 176.406 176.117 -0.377 0.000 1.134 148 I CA -0.390 60.568 61.300 -0.571 0.000 1.410 148 I CB 0.413 37.675 38.000 -1.231 0.000 1.392 148 I HN 0.193 nan 8.210 nan 0.000 0.545 149 N N 7.996 126.573 118.700 -0.206 0.000 2.443 149 N HA 0.500 5.239 4.740 -0.001 0.000 0.269 149 N C -1.111 174.366 175.510 -0.055 0.000 0.985 149 N CA -0.368 52.630 53.050 -0.087 0.000 0.921 149 N CB 1.530 39.995 38.487 -0.036 0.000 1.195 149 N HN 0.439 nan 8.380 nan 0.000 0.492 150 I N 1.865 122.418 120.570 -0.028 0.000 2.608 150 I HA 0.378 4.547 4.170 -0.001 0.000 0.295 150 I C -0.228 175.871 176.117 -0.029 0.000 1.049 150 I CA -0.763 60.530 61.300 -0.012 0.000 1.063 150 I CB 2.394 40.369 38.000 -0.041 0.000 1.248 150 I HN 0.291 nan 8.210 nan 0.000 0.424 151 K N 5.209 125.593 120.400 -0.027 0.000 2.482 151 K HA 0.385 4.705 4.320 -0.001 0.000 0.251 151 K C -1.055 175.528 176.600 -0.028 0.000 0.936 151 K CA -0.480 55.807 56.287 -0.001 0.000 0.791 151 K CB 1.170 33.699 32.500 0.047 0.000 1.213 151 K HN 0.642 nan 8.250 nan 0.000 0.428 152 N N 2.153 120.876 118.700 0.038 0.000 2.648 152 N HA -0.143 4.596 4.740 -0.001 0.000 0.265 152 N C -0.946 174.556 175.510 -0.014 0.000 1.100 152 N CA 1.527 54.668 53.050 0.151 0.000 0.715 152 N CB -1.318 37.210 38.487 0.068 0.000 0.881 152 N HN 0.877 nan 8.380 nan 0.000 0.548 153 T N -2.762 111.716 114.554 -0.126 0.000 2.918 153 T HA 0.360 4.709 4.350 -0.001 0.000 0.302 153 T C -1.215 173.509 174.700 0.039 0.000 1.045 153 T CA -1.447 60.450 62.100 -0.339 0.000 1.114 153 T CB 1.884 70.394 68.868 -0.597 0.000 0.965 153 T HN -0.103 nan 8.240 nan 0.000 0.540 154 P HA -0.053 nan 4.420 nan 0.000 0.214 154 P C 1.045 178.451 177.300 0.175 0.000 1.163 154 P CA 1.238 64.290 63.100 -0.080 0.000 0.883 154 P CB -0.016 31.244 31.700 -0.734 0.000 0.788 155 V N -5.557 114.345 119.914 -0.021 0.000 6.890 155 V HA 0.340 4.460 4.120 -0.001 0.000 0.285 155 V C -0.464 175.591 176.094 -0.064 0.000 1.685 155 V CA -0.837 61.452 62.300 -0.017 0.000 0.613 155 V CB -0.830 30.965 31.823 -0.046 0.000 1.612 155 V HN -0.309 nan 8.190 nan 0.000 0.363 156 Q N 0.750 120.509 119.800 -0.068 0.000 2.349 156 Q HA 0.580 4.920 4.340 -0.001 0.000 0.287 156 Q C 0.838 176.808 176.000 -0.051 0.000 1.044 156 Q CA 0.782 56.547 55.803 -0.064 0.000 0.918 156 Q CB 0.948 29.666 28.738 -0.032 0.000 1.242 156 Q HN 0.823 nan 8.270 nan 0.000 0.405 157 A N 3.265 126.034 122.820 -0.086 0.000 1.859 157 A HA 0.141 4.461 4.320 -0.001 0.000 0.212 157 A C 0.295 177.928 177.584 0.081 0.000 1.238 157 A CA 0.672 52.658 52.037 -0.085 0.000 0.613 157 A CB 0.416 19.288 19.000 -0.213 0.000 0.904 157 A HN 0.627 nan 8.150 nan 0.000 0.457 158 I N 0.397 120.943 120.570 -0.040 0.000 2.418 158 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 158 I C -0.378 175.774 176.117 0.059 0.000 1.008 158 I CA -0.018 61.292 61.300 0.017 0.000 1.104 158 I CB 1.103 39.018 38.000 -0.143 0.000 1.264 158 I HN 0.151 nan 8.210 nan 0.000 0.438 159 S N 6.154 121.932 115.700 0.129 0.000 2.422 159 S HA 0.585 5.055 4.470 -0.001 0.000 0.308 159 S C -0.549 174.143 174.600 0.154 0.000 1.097 159 S CA -0.388 57.884 58.200 0.120 0.000 1.099 159 S CB 0.644 63.902 63.200 0.097 0.000 0.976 159 S HN 0.333 nan 8.310 nan 0.000 0.471 160 V N 6.497 126.463 119.914 0.086 0.000 2.328 160 V HA 0.463 4.582 4.120 -0.001 0.000 0.278 160 V C -0.313 175.752 176.094 -0.048 0.000 1.021 160 V CA -0.449 61.877 62.300 0.044 0.000 0.838 160 V CB 1.150 32.970 31.823 -0.006 0.000 0.999 160 V HN 0.891 nan 8.190 nan 0.000 0.447 161 Q N 3.746 123.508 119.800 -0.063 0.000 2.891 161 Q HA 0.750 5.089 4.340 -0.001 0.000 0.242 161 Q C -0.482 175.465 176.000 -0.088 0.000 0.959 161 Q CA -0.070 55.611 55.803 -0.202 0.000 0.707 161 Q CB 2.135 30.555 28.738 -0.530 0.000 1.283 161 Q HN 0.931 nan 8.270 nan 0.000 0.480 162 A N 0.832 123.612 122.820 -0.067 0.000 2.588 162 A HA 0.911 5.230 4.320 -0.001 0.000 0.290 162 A C -0.985 176.573 177.584 -0.044 0.000 1.136 162 A CA -0.627 51.397 52.037 -0.021 0.000 0.681 162 A CB 1.992 20.998 19.000 0.011 0.000 1.282 162 A HN 0.238 nan 8.150 nan 0.000 0.421 163 T N 1.560 116.109 114.554 -0.008 0.000 2.841 163 T HA 0.531 4.881 4.350 -0.001 0.000 0.285 163 T C -0.224 174.487 174.700 0.019 0.000 0.991 163 T CA -0.044 62.047 62.100 -0.015 0.000 0.966 163 T CB 0.943 69.815 68.868 0.007 0.000 0.962 163 T HN 1.285 nan 8.240 nan 0.000 0.438 164 N N 1.750 120.452 118.700 0.003 0.000 2.681 164 N HA -0.158 4.581 4.740 -0.001 0.000 0.259 164 N C -0.515 175.071 175.510 0.125 0.000 1.066 164 N CA 0.787 53.897 53.050 0.100 0.000 0.717 164 N CB -1.233 37.336 38.487 0.137 0.000 0.885 164 N HN 0.656 nan 8.380 nan 0.000 0.547 165 V N -0.525 119.406 119.914 0.028 0.000 2.680 165 V HA 0.660 4.780 4.120 -0.001 0.000 0.309 165 V C 0.019 176.121 176.094 0.012 0.000 1.052 165 V CA -0.902 61.462 62.300 0.107 0.000 0.908 165 V CB 2.063 33.945 31.823 0.098 0.000 1.001 165 V HN 0.304 nan 8.190 nan 0.000 0.431 166 H N 4.843 124.049 119.070 0.228 0.000 2.476 166 H HA 0.567 5.123 4.556 -0.001 0.000 0.328 166 H C -0.997 174.440 175.328 0.181 0.000 1.073 166 H CA -0.461 55.705 56.048 0.196 0.000 1.229 166 H CB 2.139 31.996 29.762 0.159 0.000 1.432 166 H HN 0.592 nan 8.280 nan 0.000 0.477 167 L N 4.275 125.563 121.223 0.108 0.000 2.366 167 L HA 0.283 4.623 4.340 -0.001 0.000 0.266 167 L C -0.303 176.586 176.870 0.031 0.000 1.010 167 L CA -0.654 54.171 54.840 -0.025 0.000 0.879 167 L CB 0.441 42.154 42.059 -0.577 0.000 1.228 167 L HN 0.434 nan 8.230 nan 0.000 0.439 168 N N 2.189 121.095 118.700 0.344 0.000 2.399 168 N HA 0.237 4.976 4.740 -0.001 0.000 0.295 168 N C -0.287 175.446 175.510 0.372 0.000 1.048 168 N CA -0.502 52.705 53.050 0.260 0.000 0.886 168 N CB 1.628 40.230 38.487 0.192 0.000 1.185 168 N HN 0.380 nan 8.380 nan 0.000 0.487 169 D N 0.499 121.043 120.400 0.241 0.000 2.708 169 D HA -0.215 4.424 4.640 -0.001 0.000 0.236 169 D C -0.600 175.889 176.300 0.315 0.000 1.146 169 D CA 0.913 55.042 54.000 0.215 0.000 0.662 169 D CB -1.309 39.570 40.800 0.132 0.000 1.059 169 D HN 0.300 nan 8.370 nan 0.000 0.428 170 F N 0.445 120.472 119.950 0.128 0.000 2.471 170 F HA 0.277 4.803 4.527 -0.001 0.000 0.353 170 F C 1.521 177.392 175.800 0.117 0.000 1.113 170 F CA 0.013 58.105 58.000 0.153 0.000 1.262 170 F CB 1.019 40.184 39.000 0.274 0.000 1.146 170 F HN -0.322 nan 8.300 nan 0.000 0.578 171 T N 5.299 119.965 114.554 0.187 0.000 2.847 171 T HA 0.559 4.908 4.350 -0.001 0.000 0.291 171 T C -0.297 174.453 174.700 0.084 0.000 0.998 171 T CA -0.387 61.790 62.100 0.130 0.000 0.967 171 T CB 0.516 69.428 68.868 0.073 0.000 0.954 171 T HN 0.273 nan 8.240 nan 0.000 0.441 172 I N 3.324 123.942 120.570 0.079 0.000 2.405 172 I HA 0.271 4.440 4.170 -0.001 0.000 0.280 172 I C -0.436 175.681 176.117 0.001 0.000 1.027 172 I CA -0.663 60.639 61.300 0.003 0.000 1.161 172 I CB 1.128 39.098 38.000 -0.050 0.000 1.300 172 I HN 0.457 nan 8.210 nan 0.000 0.463 173 D N 5.769 126.170 120.400 0.001 0.000 2.467 173 D HA 0.193 4.832 4.640 -0.001 0.000 0.220 173 D C 0.145 176.464 176.300 0.031 0.000 1.103 173 D CA -0.136 53.876 54.000 0.020 0.000 0.886 173 D CB 0.622 41.443 40.800 0.035 0.000 1.025 173 D HN 0.286 nan 8.370 nan 0.000 0.514 174 N N 1.250 119.958 118.700 0.014 0.000 2.273 174 N HA -0.044 4.696 4.740 -0.001 0.000 0.231 174 N C 1.489 176.988 175.510 -0.018 0.000 1.134 174 N CA 0.031 53.100 53.050 0.032 0.000 0.856 174 N CB 0.617 39.078 38.487 -0.045 0.000 1.068 174 N HN 0.375 nan 8.380 nan 0.000 0.510 175 S N -0.131 115.577 115.700 0.013 0.000 2.400 175 S HA -0.129 4.341 4.470 -0.001 0.000 0.232 175 S C 1.288 175.894 174.600 0.010 0.000 1.025 175 S CA 0.974 59.172 58.200 -0.003 0.000 0.993 175 S CB -0.043 63.168 63.200 0.018 0.000 0.808 175 S HN 0.028 nan 8.310 nan 0.000 0.478 176 D N 2.071 122.528 120.400 0.095 0.000 2.263 176 D HA 0.026 4.665 4.640 -0.001 0.000 0.208 176 D C 1.976 178.335 176.300 0.099 0.000 0.971 176 D CA 1.148 55.253 54.000 0.176 0.000 0.867 176 D CB -0.927 40.075 40.800 0.338 0.000 0.929 176 D HN 0.610 nan 8.370 nan 0.000 0.492 177 G N 0.356 108.991 108.800 -0.276 0.000 2.559 177 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 177 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 177 G C 1.239 175.918 174.900 -0.368 0.000 1.126 177 G CA 0.312 44.913 45.100 -0.831 0.000 0.778 177 G HN 0.140 nan 8.290 nan 0.000 0.543 178 D N 1.083 121.377 120.400 -0.176 0.000 2.117 178 D HA -0.056 4.584 4.640 -0.001 0.000 0.198 178 D C 1.321 177.589 176.300 -0.052 0.000 0.982 178 D CA 0.972 54.912 54.000 -0.099 0.000 0.828 178 D CB 0.006 40.774 40.800 -0.053 0.000 0.967 178 D HN 0.204 nan 8.370 nan 0.000 0.464 179 D N -0.730 119.662 120.400 -0.014 0.000 2.398 179 D HA 0.084 4.723 4.640 -0.001 0.000 0.210 179 D C 0.527 176.865 176.300 0.063 0.000 1.094 179 D CA 0.060 54.074 54.000 0.025 0.000 0.839 179 D CB 0.173 40.997 40.800 0.039 0.000 0.963 179 D HN 0.121 nan 8.370 nan 0.000 0.506 180 N N -0.167 118.590 118.700 0.096 0.000 2.241 180 N HA 0.197 4.936 4.740 -0.001 0.000 0.238 180 N C 0.733 176.400 175.510 0.262 0.000 1.244 180 N CA 0.205 53.390 53.050 0.225 0.000 0.880 180 N CB 2.095 40.823 38.487 0.402 0.000 1.179 180 N HN 0.109 nan 8.380 nan 0.000 0.513 181 G N 0.557 109.390 108.800 0.056 0.000 2.131 181 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.223 181 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.223 181 G C 0.441 175.253 174.900 -0.148 0.000 0.990 181 G CA -0.245 44.879 45.100 0.039 0.000 0.671 181 G HN 0.466 nan 8.290 nan 0.000 0.521 182 G N -0.464 107.971 108.800 -0.608 0.000 2.432 182 G HA2 0.528 4.487 3.960 -0.001 0.000 0.239 182 G HA3 0.528 4.487 3.960 -0.001 0.000 0.239 182 G C -0.408 174.275 174.900 -0.362 0.000 1.291 182 G CA 0.658 45.121 45.100 -1.062 0.000 0.863 182 G HN 1.055 nan 8.290 nan 0.000 0.560 183 H N -0.039 118.814 119.070 -0.361 0.000 3.085 183 H HA 0.245 4.800 4.556 -0.001 0.000 0.356 183 H C 0.310 175.556 175.328 -0.138 0.000 1.178 183 H CA -0.504 55.431 56.048 -0.187 0.000 1.214 183 H CB 0.806 30.516 29.762 -0.086 0.000 1.881 183 H HN 0.708 nan 8.280 nan 0.000 0.538 184 N N 1.592 119.988 118.700 -0.507 0.000 2.740 184 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 184 N C -0.577 174.817 175.510 -0.194 0.000 1.062 184 N CA 1.043 53.916 53.050 -0.295 0.000 0.704 184 N CB -0.833 37.570 38.487 -0.140 0.000 0.968 184 N HN 0.671 nan 8.380 nan 0.000 0.547 185 T N -3.228 111.184 114.554 -0.236 0.000 3.268 185 T HA 0.183 4.533 4.350 -0.001 0.000 0.244 185 T C -0.045 174.551 174.700 -0.173 0.000 0.915 185 T CA -0.730 61.262 62.100 -0.180 0.000 0.935 185 T CB -0.008 68.731 68.868 -0.215 0.000 1.110 185 T HN 0.050 nan 8.240 nan 0.000 0.573 186 D N 1.555 121.859 120.400 -0.160 0.000 2.601 186 D HA 0.234 4.874 4.640 -0.001 0.000 0.229 186 D C 1.516 177.740 176.300 -0.126 0.000 1.140 186 D CA 0.691 54.614 54.000 -0.129 0.000 0.862 186 D CB 0.410 41.155 40.800 -0.091 0.000 1.192 186 D HN 0.333 nan 8.370 nan 0.000 0.480 187 G N 0.752 109.490 108.800 -0.103 0.000 2.547 187 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.214 187 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.214 187 G C -0.074 174.613 174.900 -0.356 0.000 1.254 187 G CA 0.223 45.210 45.100 -0.188 0.000 0.817 187 G HN 0.409 nan 8.290 nan 0.000 0.551 188 F N 1.094 121.026 119.950 -0.031 0.000 2.477 188 F HA 0.430 4.956 4.527 -0.001 0.000 0.335 188 F C -1.123 174.637 175.800 -0.067 0.000 1.130 188 F CA -1.158 56.814 58.000 -0.047 0.000 0.948 188 F CB 2.210 41.169 39.000 -0.067 0.000 1.154 188 F HN -0.066 nan 8.300 nan 0.000 0.439 189 D N 4.675 125.129 120.400 0.090 0.000 2.303 189 D HA 0.493 5.132 4.640 -0.001 0.000 0.236 189 D C -0.343 175.966 176.300 0.015 0.000 1.068 189 D CA 0.002 54.019 54.000 0.027 0.000 0.830 189 D CB 2.140 42.942 40.800 0.003 0.000 1.109 189 D HN 0.340 nan 8.370 nan 0.000 0.496 190 I N 1.639 122.195 120.570 -0.024 0.000 2.433 190 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 190 I C 0.094 176.159 176.117 -0.087 0.000 1.001 190 I CA -0.342 60.922 61.300 -0.060 0.000 1.119 190 I CB 1.610 39.559 38.000 -0.086 0.000 1.289 190 I HN 0.299 nan 8.210 nan 0.000 0.438 191 S N 2.834 118.468 115.700 -0.109 0.000 2.565 191 S HA 0.414 4.883 4.470 -0.001 0.000 0.269 191 S C -0.592 173.925 174.600 -0.138 0.000 1.153 191 S CA -0.893 57.236 58.200 -0.118 0.000 0.835 191 S CB 1.744 64.873 63.200 -0.119 0.000 1.122 191 S HN 0.733 nan 8.310 nan 0.000 0.462 192 E N -0.039 120.089 120.200 -0.121 0.000 2.238 192 E HA -0.163 4.187 4.350 -0.001 0.000 0.219 192 E C -0.721 175.808 176.600 -0.118 0.000 1.275 192 E CA 0.977 57.306 56.400 -0.118 0.000 0.714 192 E CB -1.886 27.732 29.700 -0.137 0.000 1.154 192 E HN 0.572 nan 8.360 nan 0.000 0.363 193 S N -0.252 115.378 115.700 -0.116 0.000 2.568 193 S HA 0.595 5.064 4.470 -0.001 0.000 0.293 193 S C -0.238 174.288 174.600 -0.123 0.000 1.089 193 S CA -0.655 57.472 58.200 -0.121 0.000 0.945 193 S CB 2.419 65.534 63.200 -0.143 0.000 1.077 193 S HN 0.138 nan 8.310 nan 0.000 0.485 194 T N 1.479 115.960 114.554 -0.122 0.000 2.949 194 T HA 0.635 4.984 4.350 -0.001 0.000 0.300 194 T C 0.075 174.675 174.700 -0.167 0.000 0.988 194 T CA -0.094 61.932 62.100 -0.123 0.000 0.993 194 T CB 1.162 69.988 68.868 -0.069 0.000 0.984 194 T HN 1.222 nan 8.240 nan 0.000 0.442 195 G N 2.198 110.829 108.800 -0.281 0.000 2.623 195 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.281 195 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.281 195 G C -0.489 173.888 174.900 -0.871 0.000 1.087 195 G CA -0.643 44.145 45.100 -0.520 0.000 1.244 195 G HN 0.840 nan 8.290 nan 0.000 0.544 196 V N 2.384 121.698 119.914 -1.000 0.000 2.407 196 V HA 0.599 4.719 4.120 -0.001 0.000 0.291 196 V C -0.393 175.158 176.094 -0.904 0.000 1.018 196 V CA -0.881 60.955 62.300 -0.774 0.000 0.842 196 V CB 1.311 32.881 31.823 -0.421 0.000 0.996 196 V HN 0.459 nan 8.190 nan 0.000 0.426 197 Y N 5.109 125.221 120.300 -0.315 0.000 2.388 197 Y HA 0.636 5.185 4.550 -0.001 0.000 0.328 197 Y C 0.055 175.799 175.900 -0.261 0.000 0.963 197 Y CA -0.629 57.296 58.100 -0.291 0.000 1.240 197 Y CB 1.361 39.575 38.460 -0.410 0.000 1.118 197 Y HN 0.458 nan 8.280 nan 0.000 0.484 198 I N 2.725 123.177 120.570 -0.197 0.000 2.354 198 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 198 I C -0.151 175.745 176.117 -0.369 0.000 0.989 198 I CA -0.462 60.616 61.300 -0.369 0.000 1.188 198 I CB 1.735 39.381 38.000 -0.590 0.000 1.342 198 I HN 0.480 nan 8.210 nan 0.000 0.457 199 S N 3.854 119.387 115.700 -0.279 0.000 2.538 199 S HA 0.645 5.114 4.470 -0.001 0.000 0.288 199 S C 0.435 174.923 174.600 -0.187 0.000 1.108 199 S CA 0.204 58.265 58.200 -0.231 0.000 0.971 199 S CB 1.572 64.727 63.200 -0.076 0.000 1.041 199 S HN 1.091 nan 8.310 nan 0.000 0.483 200 G N 2.220 110.894 108.800 -0.210 0.000 2.198 200 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.260 200 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.260 200 G C 0.378 175.255 174.900 -0.038 0.000 1.025 200 G CA 0.238 45.280 45.100 -0.096 0.000 0.769 200 G HN 1.397 nan 8.290 nan 0.000 0.507 201 A N -0.397 122.348 122.820 -0.124 0.000 2.425 201 A HA 0.709 5.028 4.320 -0.001 0.000 0.249 201 A C 0.619 178.291 177.584 0.148 0.000 1.084 201 A CA 0.997 53.092 52.037 0.097 0.000 0.781 201 A CB 0.644 19.742 19.000 0.164 0.000 1.019 201 A HN 0.772 nan 8.150 nan 0.000 0.490 202 T N 1.832 116.507 114.554 0.202 0.000 2.809 202 T HA 0.529 4.878 4.350 -0.001 0.000 0.284 202 T C -0.874 173.934 174.700 0.179 0.000 0.992 202 T CA -0.255 61.944 62.100 0.166 0.000 0.957 202 T CB 1.075 70.011 68.868 0.114 0.000 0.942 202 T HN 0.476 nan 8.240 nan 0.000 0.439 203 V N 4.706 124.720 119.914 0.168 0.000 2.482 203 V HA 0.460 4.580 4.120 -0.001 0.000 0.295 203 V C -0.457 175.675 176.094 0.064 0.000 1.026 203 V CA -0.947 61.424 62.300 0.118 0.000 0.856 203 V CB 1.734 33.648 31.823 0.153 0.000 1.001 203 V HN 0.734 nan 8.190 nan 0.000 0.424 204 K N 5.381 125.797 120.400 0.028 0.000 2.425 204 K HA 0.621 4.941 4.320 -0.001 0.000 0.259 204 K C -0.504 176.074 176.600 -0.037 0.000 0.978 204 K CA -0.574 55.716 56.287 0.005 0.000 0.883 204 K CB 1.581 34.090 32.500 0.015 0.000 1.110 204 K HN 0.854 nan 8.250 nan 0.000 0.436 205 N N 1.056 119.716 118.700 -0.067 0.000 3.526 205 N HA 0.118 4.858 4.740 -0.001 0.000 0.328 205 N C -0.480 174.927 175.510 -0.171 0.000 1.601 205 N CA -0.648 52.324 53.050 -0.129 0.000 0.834 205 N CB 0.557 38.962 38.487 -0.137 0.000 1.983 205 N HN 0.175 nan 8.380 nan 0.000 0.579 206 Q N -0.590 119.060 119.800 -0.250 0.000 2.139 206 Q HA 0.492 4.832 4.340 -0.001 0.000 0.219 206 Q C -1.090 174.585 176.000 -0.542 0.000 0.805 206 Q CA -0.147 55.476 55.803 -0.300 0.000 1.024 206 Q CB 0.774 29.346 28.738 -0.278 0.000 1.163 206 Q HN 0.572 nan 8.270 nan 0.000 0.485 207 D N -1.051 119.033 120.400 -0.528 0.000 3.009 207 D HA 0.113 4.752 4.640 -0.001 0.000 0.318 207 D C -0.985 175.098 176.300 -0.361 0.000 1.273 207 D CA -0.495 53.051 54.000 -0.756 0.000 1.001 207 D CB 1.344 41.829 40.800 -0.524 0.000 1.411 207 D HN -0.179 nan 8.370 nan 0.000 0.577 208 D N 0.779 121.067 120.400 -0.186 0.000 2.488 208 D HA -0.039 4.601 4.640 -0.001 0.000 0.238 208 D C 1.083 177.344 176.300 -0.065 0.000 1.138 208 D CA 0.084 54.050 54.000 -0.058 0.000 0.873 208 D CB 1.100 41.879 40.800 -0.035 0.000 1.183 208 D HN 0.327 nan 8.370 nan 0.000 0.458 209 c N 3.108 121.680 118.600 -0.046 0.000 2.462 209 c HA 0.003 4.572 4.570 -0.001 0.000 0.278 209 c C 1.049 175.143 174.090 0.006 0.000 1.253 209 c CA 0.394 56.711 56.329 -0.019 0.000 1.713 209 c CB -0.607 41.875 42.510 -0.046 0.000 2.049 209 c HN 0.630 nan 8.230 nan 0.000 0.477 210 I N -1.239 119.261 120.570 -0.118 0.000 2.730 210 I HA 0.738 4.908 4.170 -0.001 0.000 0.298 210 I C -0.797 175.266 176.117 -0.089 0.000 1.089 210 I CA -0.781 60.464 61.300 -0.091 0.000 1.041 210 I CB 2.117 39.949 38.000 -0.281 0.000 1.235 210 I HN 0.133 nan 8.210 nan 0.000 0.423 211 A N 6.705 129.494 122.820 -0.052 0.000 2.375 211 A HA 0.722 5.041 4.320 -0.001 0.000 0.291 211 A C -0.820 176.725 177.584 -0.066 0.000 1.160 211 A CA -0.430 51.571 52.037 -0.061 0.000 0.747 211 A CB 0.726 19.697 19.000 -0.048 0.000 1.170 211 A HN 0.711 nan 8.150 nan 0.000 0.458 212 I N 3.571 124.090 120.570 -0.084 0.000 2.287 212 I HA 0.138 4.307 4.170 -0.001 0.000 0.290 212 I C 0.449 176.518 176.117 -0.081 0.000 1.069 212 I CA -0.543 60.702 61.300 -0.091 0.000 1.237 212 I CB 0.859 38.792 38.000 -0.113 0.000 1.418 212 I HN 0.680 nan 8.210 nan 0.000 0.481 213 N N 3.628 122.283 118.700 -0.075 0.000 2.376 213 N HA -0.023 4.717 4.740 -0.001 0.000 0.177 213 N C 0.334 175.803 175.510 -0.069 0.000 1.024 213 N CA 0.517 53.526 53.050 -0.069 0.000 0.893 213 N CB 0.357 38.806 38.487 -0.063 0.000 0.980 213 N HN 0.684 nan 8.380 nan 0.000 0.439 214 S N -1.755 113.898 115.700 -0.079 0.000 2.567 214 S HA 0.729 5.198 4.470 -0.001 0.000 0.270 214 S C -0.466 174.078 174.600 -0.092 0.000 1.152 214 S CA -0.270 57.883 58.200 -0.078 0.000 0.835 214 S CB 2.283 65.439 63.200 -0.073 0.000 1.115 214 S HN 0.385 nan 8.310 nan 0.000 0.459 215 G N 0.186 108.932 108.800 -0.090 0.000 2.350 215 G HA2 0.413 4.372 3.960 -0.001 0.000 0.305 215 G HA3 0.413 4.372 3.960 -0.001 0.000 0.305 215 G C -2.081 172.759 174.900 -0.101 0.000 1.479 215 G CA -0.598 44.440 45.100 -0.104 0.000 0.949 215 G HN 0.935 nan 8.290 nan 0.000 0.651 216 E N -0.299 119.836 120.200 -0.108 0.000 2.248 216 E HA 0.633 4.983 4.350 -0.001 0.000 0.267 216 E C 0.023 176.547 176.600 -0.126 0.000 0.877 216 E CA -0.176 56.165 56.400 -0.098 0.000 0.759 216 E CB 1.415 31.073 29.700 -0.070 0.000 1.182 216 E HN 1.231 nan 8.360 nan 0.000 0.418 217 S N 2.187 117.821 115.700 -0.110 0.000 3.727 217 S HA -0.170 4.299 4.470 -0.001 0.000 0.444 217 S C -0.520 173.935 174.600 -0.241 0.000 0.867 217 S CA 0.477 58.611 58.200 -0.110 0.000 1.324 217 S CB -1.453 61.715 63.200 -0.053 0.000 0.890 217 S HN 0.477 nan 8.310 nan 0.000 0.599 218 I N 1.980 122.422 120.570 -0.214 0.000 2.433 218 I HA 0.591 4.761 4.170 -0.001 0.000 0.292 218 I C 0.309 176.317 176.117 -0.183 0.000 1.001 218 I CA -0.343 60.795 61.300 -0.271 0.000 1.119 218 I CB 2.198 40.062 38.000 -0.228 0.000 1.289 218 I HN 0.420 nan 8.210 nan 0.000 0.438 219 S N 5.435 121.038 115.700 -0.162 0.000 2.536 219 S HA 0.719 5.188 4.470 -0.001 0.000 0.287 219 S C -1.090 173.497 174.600 -0.022 0.000 1.101 219 S CA -0.697 57.473 58.200 -0.050 0.000 0.950 219 S CB 2.029 65.263 63.200 0.056 0.000 1.056 219 S HN 0.487 nan 8.310 nan 0.000 0.481 220 F N 1.827 121.670 119.950 -0.178 0.000 2.539 220 F HA 0.679 5.205 4.527 -0.001 0.000 0.328 220 F C -0.459 175.269 175.800 -0.120 0.000 1.148 220 F CA 0.102 57.989 58.000 -0.188 0.000 0.940 220 F CB 1.992 40.863 39.000 -0.215 0.000 1.194 220 F HN 0.854 nan 8.300 nan 0.000 0.438 221 T N 3.304 117.636 114.554 -0.371 0.000 2.900 221 T HA 0.528 4.878 4.350 -0.001 0.000 0.303 221 T C 0.204 174.720 174.700 -0.308 0.000 1.142 221 T CA 0.120 62.094 62.100 -0.209 0.000 1.007 221 T CB 1.341 70.149 68.868 -0.100 0.000 1.156 221 T HN 1.456 nan 8.240 nan 0.000 0.490 222 G N 1.585 110.292 108.800 -0.155 0.000 2.221 222 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.265 222 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.265 222 G C 0.447 175.259 174.900 -0.148 0.000 1.041 222 G CA 0.253 45.281 45.100 -0.120 0.000 0.807 222 G HN 1.091 nan 8.290 nan 0.000 0.502 223 G N -1.463 107.248 108.800 -0.148 0.000 2.437 223 G HA2 0.677 4.637 3.960 -0.001 0.000 0.319 223 G HA3 0.677 4.637 3.960 -0.001 0.000 0.319 223 G C -0.359 174.618 174.900 0.128 0.000 1.158 223 G CA 0.163 45.225 45.100 -0.062 0.000 0.899 223 G HN 0.594 nan 8.290 nan 0.000 0.502 224 T N 0.333 114.978 114.554 0.152 0.000 2.892 224 T HA 0.368 4.717 4.350 -0.001 0.000 0.311 224 T C -0.644 174.153 174.700 0.161 0.000 1.033 224 T CA -0.241 61.938 62.100 0.131 0.000 0.991 224 T CB 0.495 69.416 68.868 0.088 0.000 0.981 224 T HN 0.555 nan 8.240 nan 0.000 0.457 225 c N 3.763 122.451 118.600 0.147 0.000 2.322 225 c HA 0.889 5.459 4.570 -0.001 0.000 0.324 225 c C 0.562 174.694 174.090 0.070 0.000 1.284 225 c CA -0.817 55.582 56.329 0.117 0.000 1.606 225 c CB -0.101 42.466 42.510 0.096 0.000 2.251 225 c HN 0.978 nan 8.230 nan 0.000 0.502 226 S N 1.217 116.947 115.700 0.050 0.000 2.564 226 S HA 0.801 5.270 4.470 -0.001 0.000 0.274 226 S C 0.385 174.991 174.600 0.010 0.000 1.124 226 S CA 0.279 58.497 58.200 0.031 0.000 0.869 226 S CB 1.485 64.704 63.200 0.031 0.000 1.105 226 S HN 2.160 nan 8.310 nan 0.000 0.472 227 G N 0.816 109.621 108.800 0.008 0.000 2.328 227 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.256 227 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.256 227 G C 0.737 175.630 174.900 -0.011 0.000 1.014 227 G CA 0.630 45.726 45.100 -0.008 0.000 0.620 227 G HN 1.522 nan 8.290 nan 0.000 0.530 228 G N -1.564 107.228 108.800 -0.014 0.000 3.182 228 G HA2 0.542 4.502 3.960 -0.001 0.000 0.167 228 G HA3 0.542 4.502 3.960 -0.001 0.000 0.167 228 G C 0.440 175.420 174.900 0.133 0.000 1.537 228 G CA 0.434 45.499 45.100 -0.057 0.000 1.046 228 G HN 0.495 nan 8.290 nan 0.000 0.580 229 H N -0.483 118.565 119.070 -0.038 0.000 2.755 229 H HA 0.383 4.938 4.556 -0.001 0.000 0.273 229 H C 1.282 176.596 175.328 -0.023 0.000 1.055 229 H CA -0.163 55.871 56.048 -0.023 0.000 1.191 229 H CB 0.779 30.524 29.762 -0.029 0.000 1.536 229 H HN 0.910 nan 8.280 nan 0.000 0.529 230 G N 1.271 110.117 108.800 0.077 0.000 2.548 230 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.208 230 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.208 230 G C -0.932 173.946 174.900 -0.037 0.000 1.308 230 G CA -0.847 44.262 45.100 0.016 0.000 0.924 230 G HN 0.111 nan 8.290 nan 0.000 0.540 231 L N 1.429 122.619 121.223 -0.056 0.000 2.272 231 L HA 0.560 4.899 4.340 -0.001 0.000 0.284 231 L C 0.184 177.056 176.870 0.003 0.000 1.045 231 L CA -0.414 54.372 54.840 -0.090 0.000 0.842 231 L CB 1.334 43.359 42.059 -0.058 0.000 1.224 231 L HN 0.473 nan 8.230 nan 0.000 0.430 232 S N 4.039 119.716 115.700 -0.038 0.000 2.473 232 S HA 0.571 5.040 4.470 -0.001 0.000 0.307 232 S C -0.193 174.390 174.600 -0.029 0.000 1.094 232 S CA -0.594 57.594 58.200 -0.019 0.000 1.070 232 S CB 1.875 65.048 63.200 -0.046 0.000 1.019 232 S HN 0.247 nan 8.310 nan 0.000 0.480 233 I N 3.235 123.807 120.570 0.003 0.000 2.342 233 I HA 0.580 4.749 4.170 -0.001 0.000 0.291 233 I C 1.051 177.128 176.117 -0.066 0.000 1.010 233 I CA 0.730 62.007 61.300 -0.038 0.000 1.308 233 I CB -0.026 37.964 38.000 -0.016 0.000 1.400 233 I HN 0.956 nan 8.210 nan 0.000 0.488 234 G N 4.820 113.572 108.800 -0.081 0.000 2.566 234 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.599 234 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.599 234 G C -0.463 174.368 174.900 -0.114 0.000 1.292 234 G CA -0.854 44.186 45.100 -0.100 0.000 0.922 234 G HN 0.550 nan 8.290 nan 0.000 0.514 235 S N -1.104 114.516 115.700 -0.133 0.000 2.560 235 S HA 0.425 4.895 4.470 -0.001 0.000 0.284 235 S C 0.618 175.172 174.600 -0.077 0.000 1.327 235 S CA 0.042 58.160 58.200 -0.138 0.000 1.055 235 S CB 0.961 64.088 63.200 -0.122 0.000 0.868 235 S HN 1.171 nan 8.310 nan 0.000 0.506 236 V N 2.941 122.819 119.914 -0.061 0.000 2.459 236 V HA 0.876 4.995 4.120 -0.001 0.000 0.295 236 V C 0.539 176.623 176.094 -0.016 0.000 1.029 236 V CA 0.121 62.399 62.300 -0.038 0.000 0.874 236 V CB 0.765 32.568 31.823 -0.034 0.000 0.985 236 V HN 1.170 nan 8.190 nan 0.000 0.438 237 G N 2.720 111.510 108.800 -0.015 0.000 2.465 237 G HA2 0.504 4.464 3.960 -0.001 0.000 0.681 237 G HA3 0.504 4.464 3.960 -0.001 0.000 0.681 237 G C 0.420 175.318 174.900 -0.003 0.000 1.340 237 G CA -0.301 44.796 45.100 -0.006 0.000 0.884 237 G HN 1.898 nan 8.290 nan 0.000 0.650 238 G N -0.439 108.358 108.800 -0.005 0.000 2.168 238 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.257 238 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.257 238 G C 0.570 175.466 174.900 -0.006 0.000 0.997 238 G CA 1.772 46.871 45.100 -0.002 0.000 0.708 238 G HN 0.907 nan 8.290 nan 0.000 0.520 239 R N -1.114 119.377 120.500 -0.015 0.000 3.006 239 R HA 0.489 4.828 4.340 -0.001 0.000 0.235 239 R C 0.629 176.914 176.300 -0.025 0.000 1.362 239 R CA -0.573 55.514 56.100 -0.021 0.000 1.067 239 R CB 0.459 30.741 30.300 -0.030 0.000 1.396 239 R HN -0.017 nan 8.270 nan 0.000 0.504 240 D N 0.183 120.564 120.400 -0.031 0.000 2.183 240 D HA -0.087 4.553 4.640 -0.001 0.000 0.203 240 D C -0.245 176.033 176.300 -0.036 0.000 0.969 240 D CA 1.563 55.544 54.000 -0.032 0.000 0.842 240 D CB 0.123 40.901 40.800 -0.036 0.000 0.957 240 D HN 0.282 nan 8.370 nan 0.000 0.484 241 D N -0.023 120.351 120.400 -0.043 0.000 2.593 241 D HA 0.166 4.806 4.640 -0.001 0.000 0.251 241 D C -0.520 175.753 176.300 -0.043 0.000 1.140 241 D CA -0.473 53.500 54.000 -0.046 0.000 0.855 241 D CB 0.627 41.393 40.800 -0.058 0.000 1.267 241 D HN -0.248 nan 8.370 nan 0.000 0.532 242 N N 2.454 121.132 118.700 -0.037 0.000 2.365 242 N HA 0.104 4.843 4.740 -0.001 0.000 0.257 242 N C -0.807 174.683 175.510 -0.032 0.000 1.287 242 N CA -0.204 52.826 53.050 -0.033 0.000 0.882 242 N CB 1.403 39.875 38.487 -0.026 0.000 1.250 242 N HN 0.240 nan 8.380 nan 0.000 0.507 243 T N 0.923 115.454 114.554 -0.038 0.000 2.792 243 T HA 0.444 4.794 4.350 -0.001 0.000 0.280 243 T C -0.085 174.586 174.700 -0.048 0.000 0.990 243 T CA -0.330 61.748 62.100 -0.037 0.000 0.960 243 T CB 2.367 71.215 68.868 -0.034 0.000 0.939 243 T HN -0.253 nan 8.240 nan 0.000 0.439 244 V N 4.236 124.122 119.914 -0.046 0.000 2.487 244 V HA 0.662 4.781 4.120 -0.001 0.000 0.298 244 V C -0.135 175.926 176.094 -0.054 0.000 1.028 244 V CA -0.764 61.500 62.300 -0.060 0.000 0.860 244 V CB 1.712 33.496 31.823 -0.064 0.000 0.991 244 V HN 0.759 nan 8.190 nan 0.000 0.427 245 K N 3.985 124.347 120.400 -0.063 0.000 2.525 245 K HA 0.480 4.800 4.320 -0.001 0.000 0.254 245 K C -0.459 176.101 176.600 -0.066 0.000 0.934 245 K CA -0.670 55.584 56.287 -0.055 0.000 0.802 245 K CB 1.189 33.664 32.500 -0.041 0.000 1.295 245 K HN 0.581 nan 8.250 nan 0.000 0.433 246 N N 1.925 120.586 118.700 -0.064 0.000 2.643 246 N HA -0.131 4.608 4.740 -0.001 0.000 0.267 246 N C -2.111 173.343 175.510 -0.092 0.000 1.158 246 N CA 0.642 53.653 53.050 -0.065 0.000 0.684 246 N CB -0.706 37.754 38.487 -0.045 0.000 0.879 246 N HN 0.255 nan 8.380 nan 0.000 0.553 247 V N 1.679 121.520 119.914 -0.121 0.000 2.540 247 V HA 0.652 4.771 4.120 -0.001 0.000 0.302 247 V C 0.364 176.341 176.094 -0.195 0.000 1.035 247 V CA -0.403 61.797 62.300 -0.167 0.000 0.873 247 V CB 2.240 33.941 31.823 -0.204 0.000 0.992 247 V HN 0.396 nan 8.190 nan 0.000 0.428 248 T N 6.090 120.537 114.554 -0.178 0.000 2.890 248 T HA 0.629 4.979 4.350 -0.001 0.000 0.295 248 T C -0.578 174.016 174.700 -0.176 0.000 0.993 248 T CA -0.098 61.897 62.100 -0.174 0.000 0.979 248 T CB 0.785 69.600 68.868 -0.088 0.000 0.967 248 T HN 0.387 nan 8.240 nan 0.000 0.441 249 I N 3.802 124.204 120.570 -0.279 0.000 2.382 249 I HA 0.548 4.717 4.170 -0.001 0.000 0.286 249 I C 0.166 176.261 176.117 -0.037 0.000 1.002 249 I CA -0.335 60.866 61.300 -0.166 0.000 1.135 249 I CB 1.406 39.148 38.000 -0.429 0.000 1.288 249 I HN 0.689 nan 8.210 nan 0.000 0.448 250 S N 2.824 118.560 115.700 0.061 0.000 2.607 250 S HA 0.457 4.926 4.470 -0.001 0.000 0.273 250 S C -0.877 173.760 174.600 0.061 0.000 1.148 250 S CA -0.893 57.335 58.200 0.047 0.000 0.833 250 S CB 1.906 65.107 63.200 0.002 0.000 1.130 250 S HN 0.627 nan 8.310 nan 0.000 0.470 251 D N 0.476 120.901 120.400 0.040 0.000 2.740 251 D HA -0.094 4.545 4.640 -0.001 0.000 0.231 251 D C -0.609 175.718 176.300 0.045 0.000 1.194 251 D CA 1.391 55.407 54.000 0.028 0.000 0.673 251 D CB -1.594 39.208 40.800 0.002 0.000 0.995 251 D HN 0.564 nan 8.370 nan 0.000 0.411 252 S N -0.939 114.813 115.700 0.086 0.000 2.588 252 S HA 0.758 5.228 4.470 -0.001 0.000 0.275 252 S C 0.063 174.726 174.600 0.105 0.000 1.130 252 S CA -0.763 57.514 58.200 0.129 0.000 0.855 252 S CB 2.545 65.914 63.200 0.282 0.000 1.116 252 S HN 0.276 nan 8.310 nan 0.000 0.472 253 T N -1.201 113.416 114.554 0.104 0.000 2.888 253 T HA 0.791 5.141 4.350 -0.001 0.000 0.284 253 T C -0.921 173.828 174.700 0.082 0.000 1.017 253 T CA -0.695 61.451 62.100 0.075 0.000 1.022 253 T CB 1.099 70.001 68.868 0.057 0.000 1.013 253 T HN 0.316 nan 8.240 nan 0.000 0.465 254 V N 2.690 122.636 119.914 0.054 0.000 2.443 254 V HA 0.603 4.722 4.120 -0.001 0.000 0.293 254 V C -0.342 175.772 176.094 0.033 0.000 1.021 254 V CA -0.677 61.650 62.300 0.045 0.000 0.848 254 V CB 1.588 33.428 31.823 0.029 0.000 0.998 254 V HN 1.131 nan 8.190 nan 0.000 0.424 255 S N 3.589 119.310 115.700 0.034 0.000 2.542 255 S HA 0.532 5.001 4.470 -0.001 0.000 0.293 255 S C 0.090 174.704 174.600 0.023 0.000 1.089 255 S CA -0.747 57.469 58.200 0.026 0.000 0.961 255 S CB 1.435 64.651 63.200 0.027 0.000 1.062 255 S HN 0.821 nan 8.310 nan 0.000 0.483 256 N N 1.202 119.912 118.700 0.017 0.000 2.705 256 N HA -0.148 4.591 4.740 -0.001 0.000 0.255 256 N C -0.936 174.586 175.510 0.021 0.000 1.008 256 N CA 0.793 53.851 53.050 0.014 0.000 0.742 256 N CB -1.166 37.328 38.487 0.012 0.000 0.906 256 N HN 0.470 nan 8.380 nan 0.000 0.541 257 S N -1.220 114.496 115.700 0.027 0.000 2.599 257 S HA 0.722 5.191 4.470 -0.001 0.000 0.287 257 S C 1.204 175.830 174.600 0.044 0.000 1.105 257 S CA -0.214 58.015 58.200 0.048 0.000 0.899 257 S CB 2.125 65.354 63.200 0.048 0.000 1.100 257 S HN 0.336 nan 8.310 nan 0.000 0.482 258 A N 1.885 124.747 122.820 0.071 0.000 1.933 258 A HA 0.032 4.352 4.320 -0.001 0.000 0.218 258 A C 0.625 178.218 177.584 0.015 0.000 1.175 258 A CA 1.089 53.130 52.037 0.007 0.000 0.628 258 A CB -0.298 18.659 19.000 -0.071 0.000 0.814 258 A HN 0.753 nan 8.150 nan 0.000 0.444 259 N N -2.598 116.132 118.700 0.050 0.000 2.262 259 N HA 0.417 5.156 4.740 -0.001 0.000 0.295 259 N C 0.607 176.135 175.510 0.031 0.000 1.161 259 N CA 0.140 53.232 53.050 0.069 0.000 0.767 259 N CB 1.743 40.283 38.487 0.088 0.000 1.499 259 N HN 0.079 nan 8.380 nan 0.000 0.476 260 G N 0.198 109.002 108.800 0.007 0.000 2.695 260 G HA2 0.147 4.107 3.960 -0.001 0.000 0.219 260 G HA3 0.147 4.107 3.960 -0.001 0.000 0.219 260 G C -0.073 174.765 174.900 -0.104 0.000 1.295 260 G CA 0.374 45.451 45.100 -0.037 0.000 0.882 260 G HN 0.344 nan 8.290 nan 0.000 0.570 261 V N 0.693 120.480 119.914 -0.212 0.000 2.435 261 V HA 0.681 4.800 4.120 -0.001 0.000 0.290 261 V C -0.173 175.722 176.094 -0.333 0.000 1.030 261 V CA -0.687 61.321 62.300 -0.486 0.000 0.881 261 V CB 1.459 32.775 31.823 -0.846 0.000 0.983 261 V HN 0.496 nan 8.190 nan 0.000 0.445 262 R N 4.437 124.785 120.500 -0.253 0.000 2.604 262 R HA 0.731 5.070 4.340 -0.001 0.000 0.281 262 R C -1.933 174.319 176.300 -0.079 0.000 1.020 262 R CA -0.592 55.425 56.100 -0.137 0.000 0.899 262 R CB 1.822 32.078 30.300 -0.072 0.000 1.205 262 R HN 0.710 nan 8.270 nan 0.000 0.450 263 I N 4.589 125.112 120.570 -0.079 0.000 2.447 263 I HA 0.367 4.536 4.170 -0.001 0.000 0.287 263 I C -0.863 175.208 176.117 -0.077 0.000 1.023 263 I CA -0.867 60.403 61.300 -0.051 0.000 1.083 263 I CB 2.040 40.024 38.000 -0.027 0.000 1.245 263 I HN 0.583 nan 8.210 nan 0.000 0.434 264 K N 3.649 123.975 120.400 -0.123 0.000 2.397 264 K HA 0.742 5.061 4.320 -0.001 0.000 0.253 264 K C -0.726 175.797 176.600 -0.128 0.000 0.932 264 K CA -0.675 55.499 56.287 -0.188 0.000 0.795 264 K CB 2.202 34.387 32.500 -0.525 0.000 1.159 264 K HN 0.586 nan 8.250 nan 0.000 0.424 265 T N -0.190 114.346 114.554 -0.030 0.000 2.908 265 T HA 0.535 4.884 4.350 -0.001 0.000 0.290 265 T C 0.073 174.834 174.700 0.101 0.000 1.034 265 T CA -0.990 61.121 62.100 0.017 0.000 1.010 265 T CB 0.823 69.711 68.868 0.033 0.000 1.068 265 T HN 0.538 nan 8.240 nan 0.000 0.481 266 I N 2.653 123.279 120.570 0.094 0.000 2.395 266 I HA 0.194 4.363 4.170 -0.001 0.000 0.289 266 I C 0.059 176.270 176.117 0.157 0.000 1.023 266 I CA -0.988 60.406 61.300 0.156 0.000 1.350 266 I CB 0.593 38.656 38.000 0.106 0.000 1.409 266 I HN 0.701 nan 8.210 nan 0.000 0.507 267 Y N 7.814 128.160 120.300 0.075 0.000 2.805 267 Y HA -0.135 4.414 4.550 -0.001 0.000 0.331 267 Y C 1.167 177.085 175.900 0.031 0.000 1.241 267 Y CA 0.221 58.348 58.100 0.046 0.000 1.546 267 Y CB 0.072 38.555 38.460 0.038 0.000 1.248 267 Y HN 0.589 nan 8.280 nan 0.000 0.559 268 K N 1.857 121.916 120.400 -0.569 0.000 3.407 268 K HA -0.236 4.083 4.320 -0.001 0.000 0.312 268 K C -0.209 176.270 176.600 -0.201 0.000 1.302 268 K CA 1.177 57.173 56.287 -0.484 0.000 0.931 268 K CB -0.632 31.503 32.500 -0.608 0.000 1.257 268 K HN 0.714 nan 8.250 nan 0.000 0.454 269 E N 0.375 120.511 120.200 -0.108 0.000 2.446 269 E HA 0.386 4.735 4.350 -0.001 0.000 0.251 269 E C 0.567 177.140 176.600 -0.045 0.000 1.087 269 E CA -0.053 56.314 56.400 -0.054 0.000 0.937 269 E CB 1.347 31.037 29.700 -0.016 0.000 1.254 269 E HN 0.288 nan 8.360 nan 0.000 0.479 270 T N -2.987 111.549 114.554 -0.031 0.000 2.906 270 T HA 0.816 5.166 4.350 -0.001 0.000 0.295 270 T C 0.211 174.900 174.700 -0.018 0.000 1.075 270 T CA -0.207 61.877 62.100 -0.026 0.000 1.005 270 T CB 2.137 70.988 68.868 -0.028 0.000 1.136 270 T HN 0.645 nan 8.240 nan 0.000 0.498 271 G N 0.313 109.104 108.800 -0.015 0.000 2.351 271 G HA2 0.428 4.387 3.960 -0.001 0.000 0.279 271 G HA3 0.428 4.387 3.960 -0.001 0.000 0.279 271 G C -2.310 172.585 174.900 -0.008 0.000 1.297 271 G CA -0.373 44.719 45.100 -0.014 0.000 0.886 271 G HN 0.946 nan 8.290 nan 0.000 0.493 272 D N -1.183 119.212 120.400 -0.008 0.000 2.937 272 D HA 0.528 5.167 4.640 -0.001 0.000 0.215 272 D C -1.177 175.121 176.300 -0.003 0.000 1.274 272 D CA -0.138 53.862 54.000 0.000 0.000 0.869 272 D CB 2.110 42.908 40.800 -0.003 0.000 1.675 272 D HN 0.562 nan 8.370 nan 0.000 0.538 273 V N 2.998 122.919 119.914 0.011 0.000 2.407 273 V HA 0.760 4.879 4.120 -0.001 0.000 0.291 273 V C -0.201 175.902 176.094 0.015 0.000 1.018 273 V CA -0.421 61.881 62.300 0.003 0.000 0.842 273 V CB 1.227 33.056 31.823 0.009 0.000 0.996 273 V HN 0.677 nan 8.190 nan 0.000 0.426 274 S N 2.389 118.086 115.700 -0.005 0.000 2.596 274 S HA 0.688 5.157 4.470 -0.001 0.000 0.270 274 S C -0.615 173.971 174.600 -0.022 0.000 1.155 274 S CA -0.810 57.393 58.200 0.004 0.000 0.827 274 S CB 1.946 65.157 63.200 0.018 0.000 1.130 274 S HN 0.811 nan 8.310 nan 0.000 0.467 275 E N 0.359 120.549 120.200 -0.016 0.000 2.252 275 E HA -0.127 4.222 4.350 -0.001 0.000 0.199 275 E C -0.876 175.682 176.600 -0.070 0.000 1.352 275 E CA 0.470 56.851 56.400 -0.031 0.000 0.682 275 E CB -1.361 28.324 29.700 -0.025 0.000 1.142 275 E HN 0.541 nan 8.360 nan 0.000 0.367 276 I N 1.192 121.707 120.570 -0.091 0.000 2.406 276 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 276 I C 0.600 176.628 176.117 -0.148 0.000 0.999 276 I CA -0.260 60.953 61.300 -0.146 0.000 1.124 276 I CB 1.772 39.685 38.000 -0.145 0.000 1.289 276 I HN -0.060 nan 8.210 nan 0.000 0.441 277 T N 6.207 120.642 114.554 -0.198 0.000 2.812 277 T HA 0.521 4.871 4.350 -0.001 0.000 0.282 277 T C -0.925 173.629 174.700 -0.244 0.000 0.990 277 T CA -0.366 61.643 62.100 -0.151 0.000 0.960 277 T CB 0.998 69.802 68.868 -0.106 0.000 0.948 277 T HN 0.199 nan 8.240 nan 0.000 0.438 278 Y N 1.603 121.826 120.300 -0.128 0.000 2.334 278 Y HA 0.554 5.104 4.550 -0.001 0.000 0.336 278 Y C 0.512 176.342 175.900 -0.117 0.000 0.960 278 Y CA -0.500 57.526 58.100 -0.124 0.000 1.164 278 Y CB 1.795 40.156 38.460 -0.164 0.000 1.155 278 Y HN 0.542 nan 8.280 nan 0.000 0.478 279 S N 3.653 119.380 115.700 0.044 0.000 2.594 279 S HA 0.358 4.827 4.470 -0.001 0.000 0.296 279 S C -0.667 173.941 174.600 0.014 0.000 1.124 279 S CA -0.643 57.560 58.200 0.005 0.000 1.011 279 S CB 0.391 63.583 63.200 -0.013 0.000 1.016 279 S HN 0.791 nan 8.310 nan 0.000 0.485 280 N N 3.277 121.974 118.700 -0.004 0.000 2.726 280 N HA -0.134 4.605 4.740 -0.001 0.000 0.253 280 N C -1.078 174.443 175.510 0.018 0.000 1.059 280 N CA 0.543 53.593 53.050 0.000 0.000 0.701 280 N CB -1.361 37.128 38.487 0.002 0.000 0.899 280 N HN 0.538 nan 8.380 nan 0.000 0.548 281 I N 1.411 121.989 120.570 0.013 0.000 2.321 281 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 281 I C 0.574 176.693 176.117 0.003 0.000 0.998 281 I CA -0.259 61.057 61.300 0.026 0.000 1.227 281 I CB 1.393 39.411 38.000 0.031 0.000 1.368 281 I HN 0.235 nan 8.210 nan 0.000 0.466 282 Q N 6.223 126.033 119.800 0.017 0.000 2.307 282 Q HA 0.679 5.018 4.340 -0.001 0.000 0.262 282 Q C -0.976 175.032 176.000 0.013 0.000 0.961 282 Q CA -0.305 55.504 55.803 0.010 0.000 0.882 282 Q CB 2.581 31.328 28.738 0.015 0.000 1.264 282 Q HN 0.497 nan 8.270 nan 0.000 0.446 283 L N 1.544 122.770 121.223 0.004 0.000 2.342 283 L HA 0.798 5.137 4.340 -0.001 0.000 0.271 283 L C -0.321 176.553 176.870 0.007 0.000 1.008 283 L CA -0.781 54.062 54.840 0.005 0.000 0.818 283 L CB 1.887 43.944 42.059 -0.004 0.000 1.296 283 L HN 0.742 nan 8.230 nan 0.000 0.427 284 S N -0.643 115.063 115.700 0.010 0.000 2.533 284 S HA 0.623 5.092 4.470 -0.001 0.000 0.271 284 S C 0.195 174.800 174.600 0.008 0.000 1.143 284 S CA -0.107 58.099 58.200 0.009 0.000 0.891 284 S CB 1.765 64.972 63.200 0.011 0.000 1.105 284 S HN 1.159 nan 8.310 nan 0.000 0.468 285 G N 1.494 110.297 108.800 0.004 0.000 2.258 285 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.274 285 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.274 285 G C 0.048 174.947 174.900 -0.001 0.000 1.021 285 G CA 0.279 45.379 45.100 0.001 0.000 0.798 285 G HN 0.877 nan 8.290 nan 0.000 0.507 286 I N 1.339 121.907 120.570 -0.003 0.000 2.556 286 I HA 0.177 4.346 4.170 -0.001 0.000 0.284 286 I C 1.846 177.947 176.117 -0.027 0.000 1.114 286 I CA 1.087 62.383 61.300 -0.007 0.000 1.418 286 I CB 0.652 38.652 38.000 0.000 0.000 1.394 286 I HN 0.333 nan 8.210 nan 0.000 0.552 287 T N -0.048 114.483 114.554 -0.039 0.000 3.015 287 T HA 0.071 4.420 4.350 -0.001 0.000 0.250 287 T C 0.941 175.560 174.700 -0.134 0.000 1.057 287 T CA 0.168 62.228 62.100 -0.068 0.000 1.066 287 T CB 0.580 69.419 68.868 -0.048 0.000 0.959 287 T HN 0.489 nan 8.240 nan 0.000 0.488 288 D N -0.040 120.255 120.400 -0.175 0.000 3.084 288 D HA 0.242 4.882 4.640 -0.001 0.000 0.294 288 D C -0.867 175.063 176.300 -0.617 0.000 1.165 288 D CA 0.194 53.953 54.000 -0.401 0.000 1.008 288 D CB 0.705 41.292 40.800 -0.355 0.000 1.266 288 D HN 0.425 nan 8.370 nan 0.000 0.449 289 Y N -0.850 119.445 120.300 -0.007 0.000 2.433 289 Y HA 0.471 5.020 4.550 -0.001 0.000 0.337 289 Y C 1.085 176.990 175.900 0.007 0.000 1.026 289 Y CA -0.700 57.411 58.100 0.019 0.000 1.037 289 Y CB 2.502 40.995 38.460 0.057 0.000 1.245 289 Y HN -0.046 nan 8.280 nan 0.000 0.443 290 G N 2.714 111.615 108.800 0.167 0.000 2.434 290 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.214 290 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.214 290 G C 0.225 175.153 174.900 0.046 0.000 1.202 290 G CA 0.660 45.807 45.100 0.079 0.000 0.788 290 G HN 0.497 nan 8.290 nan 0.000 0.539 291 I N -0.156 120.465 120.570 0.086 0.000 2.466 291 I HA 0.511 4.680 4.170 -0.001 0.000 0.289 291 I C -1.346 174.817 176.117 0.077 0.000 1.026 291 I CA -0.780 60.530 61.300 0.018 0.000 1.078 291 I CB 2.798 40.810 38.000 0.020 0.000 1.249 291 I HN -0.047 nan 8.210 nan 0.000 0.429 292 V N 8.204 128.104 119.914 -0.022 0.000 2.569 292 V HA 0.594 4.714 4.120 -0.001 0.000 0.301 292 V C -1.194 174.841 176.094 -0.099 0.000 1.044 292 V CA -0.205 62.032 62.300 -0.106 0.000 0.874 292 V CB 1.971 33.596 31.823 -0.329 0.000 1.002 292 V HN 0.578 nan 8.190 nan 0.000 0.424 293 I N 7.256 127.775 120.570 -0.085 0.000 2.468 293 I HA 0.574 4.743 4.170 -0.001 0.000 0.284 293 I C -0.569 175.502 176.117 -0.077 0.000 1.038 293 I CA -0.277 61.006 61.300 -0.029 0.000 1.083 293 I CB 1.793 39.854 38.000 0.103 0.000 1.223 293 I HN 0.819 nan 8.210 nan 0.000 0.443 294 E N 5.509 125.681 120.200 -0.046 0.000 2.331 294 E HA 0.415 4.764 4.350 -0.001 0.000 0.275 294 E C -1.279 175.361 176.600 0.068 0.000 0.895 294 E CA -0.860 55.517 56.400 -0.039 0.000 0.753 294 E CB 1.935 31.604 29.700 -0.053 0.000 1.216 294 E HN 0.485 nan 8.360 nan 0.000 0.434 295 Q N 1.300 121.143 119.800 0.071 0.000 2.186 295 Q HA 0.077 4.416 4.340 -0.001 0.000 0.241 295 Q C -0.568 175.535 176.000 0.172 0.000 0.849 295 Q CA 0.002 55.872 55.803 0.110 0.000 1.053 295 Q CB 0.430 29.213 28.738 0.076 0.000 1.146 295 Q HN 0.564 nan 8.270 nan 0.000 0.475 296 D N -1.260 119.254 120.400 0.189 0.000 2.571 296 D HA -0.010 4.629 4.640 -0.001 0.000 0.239 296 D C -0.473 175.893 176.300 0.110 0.000 1.267 296 D CA -0.462 53.619 54.000 0.134 0.000 0.823 296 D CB -0.242 40.564 40.800 0.009 0.000 1.056 296 D HN -0.016 nan 8.370 nan 0.000 0.494 297 Y N 1.621 121.965 120.300 0.075 0.000 2.377 297 Y HA 0.337 4.887 4.550 -0.001 0.000 0.330 297 Y C 0.554 176.508 175.900 0.091 0.000 1.108 297 Y CA -0.029 58.108 58.100 0.062 0.000 1.308 297 Y CB 0.913 39.404 38.460 0.051 0.000 1.216 297 Y HN 0.017 nan 8.280 nan 0.000 0.518 298 E N 3.308 123.560 120.200 0.087 0.000 2.274 298 E HA 0.180 4.530 4.350 -0.001 0.000 0.269 298 E C -0.420 176.221 176.600 0.068 0.000 0.891 298 E CA -0.340 56.122 56.400 0.103 0.000 0.784 298 E CB 0.675 30.411 29.700 0.061 0.000 1.225 298 E HN 0.808 nan 8.360 nan 0.000 0.412 299 N N 3.447 122.207 118.700 0.099 0.000 2.776 299 N HA -0.252 4.487 4.740 -0.001 0.000 0.250 299 N C 0.563 176.131 175.510 0.097 0.000 1.112 299 N CA 0.856 53.953 53.050 0.079 0.000 0.733 299 N CB -0.875 37.640 38.487 0.047 0.000 1.097 299 N HN 0.976 nan 8.380 nan 0.000 0.558 300 G N -2.032 106.868 108.800 0.167 0.000 2.176 300 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.253 300 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.253 300 G C -0.185 174.849 174.900 0.224 0.000 0.979 300 G CA 0.556 45.798 45.100 0.236 0.000 0.641 300 G HN 0.580 nan 8.290 nan 0.000 0.530 301 S N 1.170 116.859 115.700 -0.017 0.000 2.569 301 S HA 0.724 5.193 4.470 -0.001 0.000 0.280 301 S C -2.841 171.362 174.600 -0.663 0.000 1.111 301 S CA -0.948 57.069 58.200 -0.304 0.000 0.887 301 S CB 3.293 66.416 63.200 -0.128 0.000 1.095 301 S HN 0.209 nan 8.310 nan 0.000 0.476 302 P HA 0.149 nan 4.420 nan 0.000 0.271 302 P C 0.428 177.552 177.300 -0.293 0.000 1.216 302 P CA -0.085 62.651 63.100 -0.606 0.000 0.771 302 P CB 0.553 32.043 31.700 -0.351 0.000 0.864 303 T N -1.661 112.753 114.554 -0.233 0.000 3.001 303 T HA 0.299 4.648 4.350 -0.001 0.000 0.251 303 T C 1.312 175.927 174.700 -0.142 0.000 1.040 303 T CA 0.697 62.681 62.100 -0.193 0.000 0.985 303 T CB -0.455 68.250 68.868 -0.271 0.000 1.011 303 T HN 0.583 nan 8.240 nan 0.000 0.509 304 G N 0.779 109.523 108.800 -0.095 0.000 2.194 304 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.236 304 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.236 304 G C 0.178 175.051 174.900 -0.045 0.000 0.987 304 G CA 0.118 45.200 45.100 -0.030 0.000 0.635 304 G HN 0.749 nan 8.290 nan 0.000 0.520 305 T N 3.789 118.274 114.554 -0.115 0.000 2.892 305 T HA 0.592 4.942 4.350 -0.001 0.000 0.311 305 T C -2.376 172.301 174.700 -0.039 0.000 1.033 305 T CA -0.728 61.309 62.100 -0.106 0.000 0.991 305 T CB 3.153 71.895 68.868 -0.210 0.000 0.981 305 T HN 0.227 nan 8.240 nan 0.000 0.457 306 P HA 0.438 nan 4.420 nan 0.000 0.277 306 P C -0.562 176.878 177.300 0.233 0.000 1.271 306 P CA -0.457 62.724 63.100 0.135 0.000 0.795 306 P CB 1.061 32.792 31.700 0.051 0.000 1.101 307 S N -1.780 114.037 115.700 0.196 0.000 2.732 307 S HA 0.566 5.035 4.470 -0.001 0.000 0.293 307 S C 0.477 175.095 174.600 0.030 0.000 1.159 307 S CA -0.155 58.098 58.200 0.088 0.000 0.847 307 S CB 0.839 64.002 63.200 -0.062 0.000 1.169 307 S HN 0.565 nan 8.310 nan 0.000 0.501 308 T N -3.599 110.950 114.554 -0.009 0.000 3.084 308 T HA 0.358 4.708 4.350 -0.001 0.000 0.270 308 T C 1.393 176.083 174.700 -0.017 0.000 1.008 308 T CA 0.358 62.452 62.100 -0.010 0.000 0.900 308 T CB -0.228 68.631 68.868 -0.016 0.000 1.084 308 T HN 0.881 nan 8.240 nan 0.000 0.538 309 G N 1.479 110.262 108.800 -0.029 0.000 2.744 309 G HA2 0.280 4.240 3.960 -0.001 0.000 0.211 309 G HA3 0.280 4.240 3.960 -0.001 0.000 0.211 309 G C 0.463 175.354 174.900 -0.015 0.000 1.143 309 G CA 0.045 45.127 45.100 -0.031 0.000 0.788 309 G HN 0.627 nan 8.290 nan 0.000 0.534 310 I N 2.042 122.611 120.570 -0.001 0.000 2.595 310 I HA 0.243 4.412 4.170 -0.001 0.000 0.275 310 I C -2.417 173.716 176.117 0.027 0.000 1.092 310 I CA -2.194 59.112 61.300 0.010 0.000 1.145 310 I CB 2.291 40.298 38.000 0.012 0.000 1.276 310 I HN -0.169 nan 8.210 nan 0.000 0.497 311 P HA 0.128 nan 4.420 nan 0.000 0.266 311 P C -0.419 176.930 177.300 0.082 0.000 1.195 311 P CA 0.344 63.473 63.100 0.048 0.000 0.768 311 P CB 0.754 32.476 31.700 0.036 0.000 0.838 312 I N 2.721 123.379 120.570 0.145 0.000 2.437 312 I HA 0.251 4.420 4.170 -0.001 0.000 0.279 312 I C 0.515 176.860 176.117 0.380 0.000 1.028 312 I CA -0.242 61.194 61.300 0.225 0.000 1.142 312 I CB 1.258 39.439 38.000 0.302 0.000 1.266 312 I HN 0.320 nan 8.210 nan 0.000 0.461 313 T N 0.171 114.881 114.554 0.260 0.000 2.916 313 T HA 0.397 4.747 4.350 -0.001 0.000 0.292 313 T C -0.002 174.816 174.700 0.197 0.000 1.055 313 T CA -0.620 61.651 62.100 0.286 0.000 1.009 313 T CB 2.044 71.004 68.868 0.155 0.000 1.118 313 T HN 0.563 nan 8.240 nan 0.000 0.497 314 D N 0.178 120.720 120.400 0.236 0.000 2.705 314 D HA -0.148 4.491 4.640 -0.001 0.000 0.240 314 D C -0.700 175.623 176.300 0.038 0.000 1.137 314 D CA 0.366 54.446 54.000 0.133 0.000 0.677 314 D CB -1.291 39.553 40.800 0.073 0.000 1.049 314 D HN 0.543 nan 8.370 nan 0.000 0.427 315 V N 1.375 121.264 119.914 -0.041 0.000 2.394 315 V HA 0.482 4.602 4.120 -0.001 0.000 0.282 315 V C 0.890 176.912 176.094 -0.121 0.000 1.031 315 V CA -0.175 61.959 62.300 -0.277 0.000 0.881 315 V CB 1.983 33.265 31.823 -0.901 0.000 0.982 315 V HN 0.263 nan 8.190 nan 0.000 0.451 316 T N 4.727 119.241 114.554 -0.066 0.000 2.786 316 T HA 0.518 4.867 4.350 -0.001 0.000 0.283 316 T C -0.449 174.228 174.700 -0.038 0.000 0.992 316 T CA -0.306 61.793 62.100 -0.002 0.000 0.954 316 T CB 1.462 70.330 68.868 0.000 0.000 0.934 316 T HN 0.326 nan 8.240 nan 0.000 0.440 317 V N 3.769 123.639 119.914 -0.072 0.000 2.357 317 V HA 0.480 4.599 4.120 -0.001 0.000 0.284 317 V C -0.502 175.465 176.094 -0.212 0.000 1.018 317 V CA -0.668 61.490 62.300 -0.236 0.000 0.841 317 V CB 1.548 32.972 31.823 -0.664 0.000 0.991 317 V HN 0.849 nan 8.190 nan 0.000 0.437 318 D N 4.167 124.483 120.400 -0.141 0.000 2.363 318 D HA 0.535 5.175 4.640 -0.001 0.000 0.258 318 D C 0.116 176.362 176.300 -0.090 0.000 1.259 318 D CA 0.464 54.406 54.000 -0.097 0.000 0.921 318 D CB 0.806 41.579 40.800 -0.045 0.000 1.201 318 D HN 0.948 nan 8.370 nan 0.000 0.524 319 G N 1.623 110.351 108.800 -0.121 0.000 2.830 319 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.298 319 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.298 319 G C -0.883 173.958 174.900 -0.097 0.000 1.031 319 G CA -0.302 44.746 45.100 -0.087 0.000 1.179 319 G HN 0.545 nan 8.290 nan 0.000 0.527 320 V N 2.961 122.798 119.914 -0.128 0.000 2.419 320 V HA 0.856 4.975 4.120 -0.001 0.000 0.287 320 V C 0.525 176.572 176.094 -0.078 0.000 1.017 320 V CA 0.175 62.405 62.300 -0.117 0.000 0.844 320 V CB 1.642 33.351 31.823 -0.190 0.000 1.011 320 V HN 1.391 nan 8.190 nan 0.000 0.429 321 T N 1.108 115.635 114.554 -0.045 0.000 2.916 321 T HA 1.008 5.358 4.350 -0.001 0.000 0.292 321 T C 0.054 174.746 174.700 -0.014 0.000 1.064 321 T CA -0.097 61.988 62.100 -0.025 0.000 1.011 321 T CB 2.372 71.230 68.868 -0.017 0.000 1.152 321 T HN 1.663 nan 8.240 nan 0.000 0.510 322 G N 0.610 109.407 108.800 -0.006 0.000 2.270 322 G HA2 0.392 4.351 3.960 -0.001 0.000 0.268 322 G HA3 0.392 4.351 3.960 -0.001 0.000 0.268 322 G C -0.535 174.366 174.900 0.003 0.000 1.312 322 G CA -0.142 44.957 45.100 -0.000 0.000 1.050 322 G HN 1.753 nan 8.290 nan 0.000 0.474 323 T N -1.564 112.992 114.554 0.004 0.000 2.856 323 T HA 0.771 5.121 4.350 -0.001 0.000 0.283 323 T C -0.782 173.919 174.700 0.002 0.000 1.008 323 T CA -0.674 61.428 62.100 0.004 0.000 0.997 323 T CB 2.139 71.009 68.868 0.004 0.000 0.992 323 T HN 0.779 nan 8.240 nan 0.000 0.454 324 L N 1.920 123.144 121.223 0.001 0.000 2.333 324 L HA 0.558 4.897 4.340 -0.001 0.000 0.269 324 L C 0.363 177.226 176.870 -0.011 0.000 1.010 324 L CA -0.656 54.181 54.840 -0.005 0.000 0.818 324 L CB 1.820 43.877 42.059 -0.003 0.000 1.306 324 L HN 0.694 nan 8.230 nan 0.000 0.430 325 E N 0.714 120.902 120.200 -0.020 0.000 2.369 325 E HA 0.054 4.404 4.350 -0.001 0.000 0.255 325 E C 0.065 176.647 176.600 -0.030 0.000 1.172 325 E CA -0.323 56.063 56.400 -0.023 0.000 0.932 325 E CB 0.591 30.275 29.700 -0.028 0.000 1.040 325 E HN 0.462 nan 8.360 nan 0.000 0.454 326 D N 0.665 121.048 120.400 -0.028 0.000 2.182 326 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 326 D C 0.466 176.742 176.300 -0.040 0.000 0.986 326 D CA 1.280 55.263 54.000 -0.028 0.000 0.847 326 D CB 0.094 40.880 40.800 -0.024 0.000 0.942 326 D HN 0.362 nan 8.370 nan 0.000 0.467 327 D N -0.129 120.238 120.400 -0.055 0.000 2.363 327 D HA 0.195 4.834 4.640 -0.001 0.000 0.214 327 D C 0.463 176.694 176.300 -0.114 0.000 1.093 327 D CA -0.025 53.929 54.000 -0.077 0.000 0.837 327 D CB 0.576 41.330 40.800 -0.077 0.000 0.948 327 D HN 0.037 nan 8.370 nan 0.000 0.507 328 A N 0.654 123.412 122.820 -0.102 0.000 2.322 328 A HA 0.450 4.770 4.320 -0.001 0.000 0.269 328 A C 0.405 177.923 177.584 -0.110 0.000 1.094 328 A CA -0.038 51.916 52.037 -0.139 0.000 0.807 328 A CB 0.717 19.663 19.000 -0.091 0.000 1.047 328 A HN -0.067 nan 8.150 nan 0.000 0.487 329 T N 1.859 116.328 114.554 -0.141 0.000 2.795 329 T HA 0.261 4.611 4.350 -0.001 0.000 0.282 329 T C 1.174 175.939 174.700 0.110 0.000 0.980 329 T CA -0.261 61.839 62.100 -0.000 0.000 1.012 329 T CB 1.378 70.268 68.868 0.037 0.000 0.936 329 T HN 0.734 nan 8.240 nan 0.000 0.457 330 Q N 1.458 121.326 119.800 0.114 0.000 2.002 330 Q HA -0.005 4.334 4.340 -0.001 0.000 0.204 330 Q C 0.161 176.275 176.000 0.191 0.000 0.988 330 Q CA 1.018 56.897 55.803 0.127 0.000 0.843 330 Q CB 0.195 28.998 28.738 0.108 0.000 0.908 330 Q HN 0.385 nan 8.270 nan 0.000 0.420 331 V N -0.280 119.776 119.914 0.237 0.000 2.733 331 V HA 0.282 4.401 4.120 -0.001 0.000 0.306 331 V C -1.707 174.578 176.094 0.319 0.000 1.084 331 V CA -0.904 61.564 62.300 0.279 0.000 0.905 331 V CB 1.779 33.787 31.823 0.309 0.000 1.010 331 V HN 0.158 nan 8.190 nan 0.000 0.424 332 Y N 5.787 126.150 120.300 0.104 0.000 2.331 332 Y HA 0.739 5.289 4.550 -0.001 0.000 0.326 332 Y C -1.012 174.876 175.900 -0.020 0.000 1.020 332 Y CA -1.310 56.800 58.100 0.017 0.000 1.136 332 Y CB 1.536 39.943 38.460 -0.089 0.000 1.157 332 Y HN 0.581 nan 8.280 nan 0.000 0.444 333 I N 7.874 128.261 120.570 -0.304 0.000 2.410 333 I HA 0.339 4.509 4.170 -0.001 0.000 0.286 333 I C -1.377 174.481 176.117 -0.432 0.000 1.009 333 I CA -0.806 60.328 61.300 -0.276 0.000 1.111 333 I CB 1.857 39.801 38.000 -0.093 0.000 1.262 333 I HN 0.524 nan 8.210 nan 0.000 0.443 334 L N 7.733 128.675 121.223 -0.468 0.000 2.433 334 L HA 0.519 4.859 4.340 -0.001 0.000 0.256 334 L C -0.918 175.854 176.870 -0.163 0.000 1.063 334 L CA 0.158 54.781 54.840 -0.362 0.000 0.922 334 L CB 0.581 42.358 42.059 -0.471 0.000 1.238 334 L HN 0.606 nan 8.230 nan 0.000 0.466 335 c N 2.231 120.754 118.600 -0.128 0.000 2.397 335 c HA 0.846 5.415 4.570 -0.001 0.000 0.343 335 c C 1.188 175.241 174.090 -0.062 0.000 1.188 335 c CA -0.548 55.733 56.329 -0.080 0.000 1.992 335 c CB 1.177 43.609 42.510 -0.131 0.000 2.358 335 c HN 0.906 nan 8.230 nan 0.000 0.518 336 G N 0.533 109.317 108.800 -0.028 0.000 2.634 336 G HA2 0.192 4.151 3.960 -0.001 0.000 0.255 336 G HA3 0.192 4.151 3.960 -0.001 0.000 0.255 336 G C -0.258 174.615 174.900 -0.046 0.000 1.205 336 G CA -0.088 45.002 45.100 -0.017 0.000 0.884 336 G HN 0.826 nan 8.290 nan 0.000 0.549 337 D N 0.212 120.590 120.400 -0.037 0.000 2.368 337 D HA 0.236 4.875 4.640 -0.001 0.000 0.268 337 D C 1.471 177.738 176.300 -0.055 0.000 1.298 337 D CA 1.665 55.635 54.000 -0.050 0.000 0.938 337 D CB 0.196 40.976 40.800 -0.033 0.000 1.101 337 D HN 0.778 nan 8.370 nan 0.000 0.509 338 G N 2.914 111.667 108.800 -0.078 0.000 2.184 338 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.264 338 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.264 338 G C 0.980 175.837 174.900 -0.071 0.000 0.975 338 G CA 0.684 45.737 45.100 -0.078 0.000 0.642 338 G HN 0.575 nan 8.290 nan 0.000 0.536 339 S N -1.864 113.797 115.700 -0.064 0.000 2.575 339 S HA 0.419 4.889 4.470 -0.001 0.000 0.215 339 S C 0.728 175.315 174.600 -0.022 0.000 0.966 339 S CA 0.458 58.639 58.200 -0.032 0.000 0.911 339 S CB 0.343 63.536 63.200 -0.010 0.000 0.780 339 S HN 0.771 nan 8.310 nan 0.000 0.514 340 c N 2.888 121.424 118.600 -0.107 0.000 2.340 340 c HA 0.897 5.466 4.570 -0.001 0.000 0.323 340 c C 0.223 174.106 174.090 -0.344 0.000 1.260 340 c CA -0.738 55.494 56.329 -0.161 0.000 1.464 340 c CB 0.494 42.787 42.510 -0.362 0.000 2.156 340 c HN 0.635 nan 8.230 nan 0.000 0.476 341 S N 0.714 116.295 115.700 -0.198 0.000 2.596 341 S HA 0.682 5.152 4.470 -0.001 0.000 0.270 341 S C -0.987 173.633 174.600 0.035 0.000 1.155 341 S CA -0.407 57.680 58.200 -0.188 0.000 0.827 341 S CB 1.250 64.395 63.200 -0.091 0.000 1.130 341 S HN 0.961 nan 8.310 nan 0.000 0.467 342 D N -0.126 120.293 120.400 0.031 0.000 2.812 342 D HA -0.125 4.515 4.640 -0.001 0.000 0.237 342 D C -1.326 175.208 176.300 0.390 0.000 1.162 342 D CA 1.014 55.107 54.000 0.154 0.000 0.740 342 D CB -1.242 39.635 40.800 0.128 0.000 1.000 342 D HN 0.492 nan 8.370 nan 0.000 0.416 343 W N 0.538 121.863 121.300 0.042 0.000 2.516 343 W HA 0.650 5.309 4.660 -0.001 0.000 0.343 343 W C 0.428 177.017 176.519 0.118 0.000 1.094 343 W CA -0.762 56.640 57.345 0.094 0.000 1.250 343 W CB 1.274 30.801 29.460 0.111 0.000 1.308 343 W HN -0.055 nan 8.180 nan 0.000 0.588 344 T N 2.861 117.639 114.554 0.374 0.000 2.840 344 T HA 0.261 4.610 4.350 -0.001 0.000 0.287 344 T C -1.567 173.342 174.700 0.348 0.000 0.991 344 T CA -0.489 61.780 62.100 0.281 0.000 0.964 344 T CB 1.021 69.988 68.868 0.164 0.000 0.954 344 T HN 0.375 nan 8.240 nan 0.000 0.438 345 W N 4.495 125.856 121.300 0.102 0.000 2.647 345 W HA 0.559 5.218 4.660 -0.001 0.000 0.328 345 W C -0.656 175.899 176.519 0.060 0.000 1.018 345 W CA -0.641 56.756 57.345 0.087 0.000 1.245 345 W CB 1.536 31.075 29.460 0.131 0.000 1.356 345 W HN 0.759 nan 8.180 nan 0.000 0.443 346 S N 2.313 117.997 115.700 -0.027 0.000 2.596 346 S HA 0.662 5.132 4.470 -0.001 0.000 0.270 346 S C 0.248 174.783 174.600 -0.108 0.000 1.155 346 S CA 0.053 58.251 58.200 -0.004 0.000 0.827 346 S CB 1.362 64.585 63.200 0.039 0.000 1.130 346 S HN 1.482 nan 8.310 nan 0.000 0.467 347 G N -0.187 108.584 108.800 -0.048 0.000 2.179 347 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.257 347 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.257 347 G C -0.021 174.820 174.900 -0.098 0.000 1.010 347 G CA 0.146 45.209 45.100 -0.061 0.000 0.736 347 G HN 1.416 nan 8.290 nan 0.000 0.513 348 V N 1.110 120.954 119.914 -0.118 0.000 2.356 348 V HA 0.458 4.577 4.120 -0.001 0.000 0.258 348 V C -0.021 176.064 176.094 -0.015 0.000 1.065 348 V CA 0.055 62.284 62.300 -0.117 0.000 0.935 348 V CB 1.487 33.218 31.823 -0.153 0.000 1.061 348 V HN 0.350 nan 8.190 nan 0.000 0.484 349 D N 5.556 125.945 120.400 -0.018 0.000 2.375 349 D HA 0.403 5.043 4.640 -0.001 0.000 0.259 349 D C -0.701 175.603 176.300 0.007 0.000 1.235 349 D CA -0.209 53.795 54.000 0.007 0.000 0.924 349 D CB 0.770 41.572 40.800 0.004 0.000 1.143 349 D HN 0.359 nan 8.370 nan 0.000 0.529 350 L N 1.720 122.955 121.223 0.020 0.000 2.325 350 L HA 0.581 4.920 4.340 -0.001 0.000 0.278 350 L C 0.399 177.282 176.870 0.022 0.000 1.023 350 L CA -0.872 53.979 54.840 0.019 0.000 0.811 350 L CB 1.894 43.969 42.059 0.028 0.000 1.249 350 L HN 0.299 nan 8.230 nan 0.000 0.431 351 S N 0.867 116.577 115.700 0.016 0.000 2.482 351 S HA 0.946 5.415 4.470 -0.001 0.000 0.303 351 S C -0.080 174.527 174.600 0.011 0.000 1.091 351 S CA -0.172 58.037 58.200 0.014 0.000 1.057 351 S CB 1.936 65.142 63.200 0.011 0.000 1.031 351 S HN 1.205 nan 8.310 nan 0.000 0.485 352 G N 0.821 109.627 108.800 0.011 0.000 2.661 352 G HA2 0.440 4.399 3.960 -0.001 0.000 0.685 352 G HA3 0.440 4.399 3.960 -0.001 0.000 0.685 352 G C 0.400 175.303 174.900 0.005 0.000 1.298 352 G CA -0.128 44.975 45.100 0.005 0.000 0.855 352 G HN 2.603 nan 8.290 nan 0.000 0.560 353 G N -0.230 108.567 108.800 -0.004 0.000 2.598 353 G HA2 0.360 4.320 3.960 -0.001 0.000 0.244 353 G HA3 0.360 4.320 3.960 -0.001 0.000 0.244 353 G C 0.062 174.960 174.900 -0.003 0.000 1.302 353 G CA 1.252 46.345 45.100 -0.011 0.000 0.903 353 G HN 2.365 nan 8.290 nan 0.000 0.575 354 K N -1.187 119.212 120.400 -0.001 0.000 2.480 354 K HA 0.758 5.077 4.320 -0.001 0.000 0.258 354 K C -0.341 176.277 176.600 0.030 0.000 0.990 354 K CA -0.212 56.080 56.287 0.007 0.000 0.857 354 K CB 1.835 34.330 32.500 -0.009 0.000 1.384 354 K HN 1.196 nan 8.250 nan 0.000 0.446 355 T N -1.515 113.061 114.554 0.037 0.000 2.837 355 T HA 0.205 4.555 4.350 -0.001 0.000 0.285 355 T C 0.116 174.853 174.700 0.061 0.000 0.984 355 T CA -0.714 61.422 62.100 0.059 0.000 1.049 355 T CB 1.403 70.302 68.868 0.052 0.000 0.947 355 T HN 0.527 nan 8.240 nan 0.000 0.472 356 S N 1.326 117.084 115.700 0.096 0.000 2.565 356 S HA 0.224 4.694 4.470 -0.001 0.000 0.276 356 S C 0.526 175.176 174.600 0.084 0.000 1.326 356 S CA -0.619 57.643 58.200 0.105 0.000 1.045 356 S CB 0.120 63.446 63.200 0.211 0.000 0.918 356 S HN 0.890 nan 8.310 nan 0.000 0.505 357 D N 2.988 123.426 120.400 0.063 0.000 2.559 357 D HA 0.206 4.846 4.640 -0.001 0.000 0.234 357 D C 0.290 176.628 176.300 0.064 0.000 1.226 357 D CA -0.226 53.804 54.000 0.050 0.000 0.830 357 D CB 0.049 40.865 40.800 0.027 0.000 1.028 357 D HN 0.501 nan 8.370 nan 0.000 0.492 358 K N -0.359 120.112 120.400 0.119 0.000 2.438 358 K HA 0.222 4.541 4.320 -0.001 0.000 0.206 358 K C -0.050 176.684 176.600 0.225 0.000 1.081 358 K CA -0.305 56.081 56.287 0.165 0.000 1.053 358 K CB 0.816 33.420 32.500 0.175 0.000 0.908 358 K HN 0.098 nan 8.250 nan 0.000 0.556 359 c N 2.566 121.264 118.600 0.164 0.000 2.676 359 c HA 0.151 4.721 4.570 -0.001 0.000 0.416 359 c C 0.409 174.485 174.090 -0.024 0.000 1.299 359 c CA -0.186 56.167 56.329 0.040 0.000 2.048 359 c CB -0.301 42.211 42.510 0.004 0.000 2.713 359 c HN 0.362 nan 8.230 nan 0.000 0.624 360 E N 1.620 121.767 120.200 -0.089 0.000 2.272 360 E HA 0.259 4.609 4.350 -0.001 0.000 0.269 360 E C -0.601 175.920 176.600 -0.131 0.000 0.877 360 E CA -0.649 55.699 56.400 -0.087 0.000 0.755 360 E CB 1.119 30.782 29.700 -0.063 0.000 1.192 360 E HN 0.655 nan 8.360 nan 0.000 0.422 361 N N 0.464 119.088 118.700 -0.127 0.000 2.725 361 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 361 N C -0.332 175.029 175.510 -0.248 0.000 1.031 361 N CA 0.776 53.728 53.050 -0.162 0.000 0.720 361 N CB -1.415 36.990 38.487 -0.137 0.000 0.930 361 N HN 0.392 nan 8.380 nan 0.000 0.543 362 V N -0.102 119.657 119.914 -0.257 0.000 2.555 362 V HA 0.351 4.470 4.120 -0.001 0.000 0.286 362 V C -1.587 174.242 176.094 -0.442 0.000 1.044 362 V CA -1.139 60.938 62.300 -0.373 0.000 1.026 362 V CB 0.512 32.145 31.823 -0.316 0.000 0.981 362 V HN 0.029 nan 8.190 nan 0.000 0.480 363 P HA 0.180 nan 4.420 nan 0.000 0.266 363 P C 0.986 178.051 177.300 -0.391 0.000 1.195 363 P CA 0.217 62.939 63.100 -0.631 0.000 0.768 363 P CB 0.726 31.737 31.700 -1.148 0.000 0.838 364 S N 2.599 118.143 115.700 -0.259 0.000 2.381 364 S HA -0.207 4.262 4.470 -0.001 0.000 0.230 364 S C 2.172 176.702 174.600 -0.116 0.000 1.052 364 S CA 1.989 60.093 58.200 -0.159 0.000 1.068 364 S CB -1.175 61.961 63.200 -0.106 0.000 0.918 364 S HN 0.801 nan 8.310 nan 0.000 0.448 365 G N 1.137 109.900 108.800 -0.062 0.000 2.462 365 G HA2 0.152 4.112 3.960 -0.001 0.000 0.220 365 G HA3 0.152 4.112 3.960 -0.001 0.000 0.220 365 G C 0.383 175.250 174.900 -0.054 0.000 1.121 365 G CA 0.965 46.087 45.100 0.036 0.000 0.758 365 G HN 0.726 nan 8.290 nan 0.000 0.559 366 A N -1.294 121.356 122.820 -0.282 0.000 2.284 366 A HA 0.823 5.142 4.320 -0.001 0.000 0.317 366 A C -0.121 177.063 177.584 -0.668 0.000 1.120 366 A CA -0.021 51.523 52.037 -0.821 0.000 0.900 366 A CB 1.553 19.949 19.000 -1.006 0.000 1.319 366 A HN 0.644 nan 8.150 nan 0.000 0.494 367 S N -2.134 113.052 115.700 -0.857 0.000 2.543 367 S HA 0.494 4.963 4.470 -0.001 0.000 0.274 367 S C -0.714 173.788 174.600 -0.163 0.000 1.149 367 S CA -0.545 57.449 58.200 -0.343 0.000 0.866 367 S CB 0.481 63.604 63.200 -0.128 0.000 1.111 367 S HN 1.017 nan 8.310 nan 0.000 0.457 368 c N 0.000 118.566 118.600 -0.056 0.000 2.653 368 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 368 c CA 0.000 56.367 56.329 0.063 0.000 1.963 368 c CB 0.000 42.549 42.510 0.064 0.000 2.134 368 c HN 0.000 nan 8.230 nan 0.000 0.568