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 1nsr_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG INHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.224 63.200 0.039 0.000 0.593 3 I N 1.112 121.711 120.570 0.049 0.000 2.509 3 I HA 0.588 4.753 4.170 -0.008 0.000 0.293 3 I C -0.466 175.676 176.117 0.042 0.000 1.020 3 I CA -0.518 60.813 61.300 0.051 0.000 1.088 3 I CB 2.160 40.194 38.000 0.057 0.000 1.267 3 I HN 0.576 nan 8.210 nan 0.000 0.430 4 K N 6.534 126.955 120.400 0.034 0.000 2.427 4 K HA 0.688 5.003 4.320 -0.008 0.000 0.252 4 K C -1.375 175.244 176.600 0.033 0.000 0.931 4 K CA -0.635 55.671 56.287 0.032 0.000 0.793 4 K CB 2.914 35.429 32.500 0.024 0.000 1.211 4 K HN 0.435 nan 8.250 nan 0.000 0.426 5 I N 3.512 124.113 120.570 0.050 0.000 2.465 5 I HA 0.467 4.632 4.170 -0.008 0.000 0.291 5 I C -0.408 175.751 176.117 0.070 0.000 1.014 5 I CA -0.760 60.580 61.300 0.066 0.000 1.093 5 I CB 1.701 39.769 38.000 0.114 0.000 1.267 5 I HN 0.599 nan 8.210 nan 0.000 0.431 6 R N 2.313 122.857 120.500 0.072 0.000 2.764 6 R HA 0.508 4.843 4.340 -0.008 0.000 0.270 6 R C -1.397 174.982 176.300 0.132 0.000 1.014 6 R CA -1.024 55.131 56.100 0.092 0.000 0.904 6 R CB 1.113 31.463 30.300 0.083 0.000 1.236 6 R HN 0.358 nan 8.270 nan 0.000 0.466 7 D N 0.457 120.939 120.400 0.137 0.000 2.417 7 D HA -0.040 4.595 4.640 -0.008 0.000 0.250 7 D C -0.458 175.993 176.300 0.252 0.000 1.166 7 D CA -0.085 54.013 54.000 0.163 0.000 0.881 7 D CB 0.505 41.373 40.800 0.113 0.000 1.164 7 D HN 0.499 nan 8.370 nan 0.000 0.467 8 F N 2.850 122.833 119.950 0.054 0.000 2.695 8 F HA 0.374 4.896 4.527 -0.008 0.000 0.303 8 F C 0.724 176.556 175.800 0.054 0.000 1.091 8 F CA 0.825 58.857 58.000 0.052 0.000 1.300 8 F CB 0.049 39.077 39.000 0.048 0.000 1.071 8 F HN 0.586 nan 8.300 nan 0.000 0.578 9 G N 0.334 109.161 108.800 0.044 0.000 2.742 9 G HA2 -0.025 3.930 3.960 -0.008 0.000 0.686 9 G HA3 -0.025 3.930 3.960 -0.008 0.000 0.686 9 G C 0.164 175.062 174.900 -0.003 0.000 1.220 9 G CA -0.589 44.479 45.100 -0.052 0.000 0.783 9 G HN 0.431 nan 8.290 nan 0.000 0.646 10 L N -0.129 121.092 121.223 -0.004 0.000 4.429 10 L HA -0.229 4.107 4.340 -0.008 0.000 0.422 10 L C 2.132 179.029 176.870 0.045 0.000 1.149 10 L CA 1.725 56.572 54.840 0.012 0.000 0.972 10 L CB -1.355 40.705 42.059 0.002 0.000 2.059 10 L HN 2.984 nan 8.230 nan 0.000 0.870 11 G N -1.090 107.749 108.800 0.064 0.000 2.195 11 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.246 11 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.246 11 G C 0.308 175.287 174.900 0.132 0.000 0.984 11 G CA 0.597 45.749 45.100 0.087 0.000 0.633 11 G HN 1.015 nan 8.290 nan 0.000 0.525 12 S N 0.225 116.016 115.700 0.153 0.000 2.603 12 S HA 0.637 5.102 4.470 -0.008 0.000 0.268 12 S C -0.470 174.280 174.600 0.249 0.000 1.317 12 S CA -0.131 58.196 58.200 0.211 0.000 1.012 12 S CB 2.074 65.419 63.200 0.242 0.000 0.926 12 S HN 0.172 nan 8.310 nan 0.000 0.539 13 D N 0.408 120.946 120.400 0.230 0.000 2.269 13 D HA 0.535 5.171 4.640 -0.008 0.000 0.244 13 D C -1.037 175.284 176.300 0.035 0.000 0.992 13 D CA -0.445 53.663 54.000 0.180 0.000 0.894 13 D CB 1.622 42.553 40.800 0.218 0.000 1.248 13 D HN 0.468 nan 8.370 nan 0.000 0.468 14 L N 1.864 123.072 121.223 -0.027 0.000 2.319 14 L HA 0.474 4.810 4.340 -0.008 0.000 0.281 14 L C -1.306 175.484 176.870 -0.133 0.000 1.005 14 L CA -0.423 54.270 54.840 -0.245 0.000 0.828 14 L CB 0.982 42.839 42.059 -0.338 0.000 1.227 14 L HN 0.248 nan 8.230 nan 0.000 0.415 15 I N 4.161 124.642 120.570 -0.149 0.000 2.328 15 I HA 0.410 4.575 4.170 -0.008 0.000 0.287 15 I C -0.127 175.942 176.117 -0.081 0.000 1.012 15 I CA 0.243 61.501 61.300 -0.069 0.000 1.195 15 I CB 1.364 39.328 38.000 -0.060 0.000 1.350 15 I HN 0.513 nan 8.210 nan 0.000 0.464 16 S N 7.189 122.848 115.700 -0.070 0.000 2.449 16 S HA 0.711 5.177 4.470 -0.008 0.000 0.310 16 S C -0.390 174.191 174.600 -0.031 0.000 1.096 16 S CA -0.694 57.441 58.200 -0.107 0.000 1.095 16 S CB 1.033 64.175 63.200 -0.096 0.000 1.007 16 S HN 0.348 nan 8.310 nan 0.000 0.474 17 L N 2.574 123.776 121.223 -0.035 0.000 2.333 17 L HA 0.589 4.924 4.340 -0.008 0.000 0.280 17 L C -0.281 176.664 176.870 0.126 0.000 1.004 17 L CA -0.637 54.253 54.840 0.085 0.000 0.820 17 L CB 1.603 43.785 42.059 0.205 0.000 1.247 17 L HN 0.442 nan 8.230 nan 0.000 0.416 18 T N 2.093 116.732 114.554 0.142 0.000 2.791 18 T HA 0.285 4.631 4.350 -0.008 0.000 0.288 18 T C 0.019 174.823 174.700 0.174 0.000 0.999 18 T CA -0.725 61.473 62.100 0.164 0.000 0.952 18 T CB 1.070 69.993 68.868 0.092 0.000 0.938 18 T HN 0.695 nan 8.240 nan 0.000 0.444 19 N N 2.618 121.454 118.700 0.225 0.000 2.431 19 N HA 0.240 4.976 4.740 -0.008 0.000 0.289 19 N C 1.035 176.577 175.510 0.053 0.000 1.277 19 N CA -0.674 52.428 53.050 0.086 0.000 0.972 19 N CB 0.551 38.983 38.487 -0.091 0.000 1.143 19 N HN 0.223 nan 8.380 nan 0.000 0.578 20 K N -1.031 119.373 120.400 0.006 0.000 2.211 20 K HA -0.001 4.315 4.320 -0.008 0.000 0.204 20 K C 1.549 178.163 176.600 0.023 0.000 1.047 20 K CA 1.621 57.914 56.287 0.010 0.000 0.935 20 K CB -0.441 32.054 32.500 -0.009 0.000 0.728 20 K HN 0.646 nan 8.250 nan 0.000 0.452 21 A N -0.682 122.158 122.820 0.033 0.000 2.208 21 A HA 0.204 4.519 4.320 -0.008 0.000 0.209 21 A C 1.438 179.059 177.584 0.063 0.000 1.161 21 A CA 0.916 52.980 52.037 0.046 0.000 0.782 21 A CB -0.259 18.773 19.000 0.053 0.000 0.816 21 A HN 0.399 nan 8.150 nan 0.000 0.477 22 G N -1.776 107.072 108.800 0.080 0.000 2.175 22 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.244 22 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.244 22 G C 0.175 175.141 174.900 0.111 0.000 0.982 22 G CA 0.081 45.227 45.100 0.077 0.000 0.641 22 G HN 0.751 nan 8.290 nan 0.000 0.527 23 V N 1.410 121.435 119.914 0.186 0.000 2.583 23 V HA 0.573 4.688 4.120 -0.008 0.000 0.287 23 V C 0.732 177.009 176.094 0.305 0.000 1.051 23 V CA 0.519 62.979 62.300 0.267 0.000 1.010 23 V CB 1.544 33.622 31.823 0.425 0.000 0.988 23 V HN 0.277 nan 8.190 nan 0.000 0.478 24 T N 6.359 121.018 114.554 0.175 0.000 2.792 24 T HA 0.622 4.968 4.350 -0.008 0.000 0.280 24 T C -0.519 174.123 174.700 -0.096 0.000 0.990 24 T CA -0.143 61.986 62.100 0.048 0.000 0.960 24 T CB 1.087 69.962 68.868 0.011 0.000 0.939 24 T HN 0.519 nan 8.240 nan 0.000 0.439 25 I N 3.187 123.524 120.570 -0.389 0.000 2.545 25 I HA 0.615 4.781 4.170 -0.008 0.000 0.292 25 I C -0.548 175.085 176.117 -0.807 0.000 1.040 25 I CA -0.422 60.386 61.300 -0.819 0.000 1.068 25 I CB 1.552 38.626 38.000 -1.543 0.000 1.251 25 I HN 0.737 nan 8.210 nan 0.000 0.424 26 S N 5.577 120.699 115.700 -0.964 0.000 2.548 26 S HA 0.769 5.234 4.470 -0.008 0.000 0.286 26 S C -1.055 172.853 174.600 -1.153 0.000 1.098 26 S CA -0.604 57.098 58.200 -0.830 0.000 0.930 26 S CB 1.721 64.648 63.200 -0.455 0.000 1.070 26 S HN 0.416 nan 8.310 nan 0.000 0.480 27 F N 0.030 119.732 119.950 -0.414 0.000 2.650 27 F HA 0.817 5.339 4.527 -0.008 0.000 0.320 27 F C 0.421 175.975 175.800 -0.411 0.000 1.091 27 F CA -0.768 56.970 58.000 -0.437 0.000 0.962 27 F CB 2.293 41.113 39.000 -0.299 0.000 1.363 27 F HN 0.715 nan 8.300 nan 0.000 0.482 28 T N -0.119 114.304 114.554 -0.218 0.000 2.909 28 T HA 0.232 4.577 4.350 -0.008 0.000 0.299 28 T C 0.304 174.858 174.700 -0.244 0.000 1.073 28 T CA -0.766 61.192 62.100 -0.236 0.000 0.999 28 T CB 0.990 69.671 68.868 -0.312 0.000 1.098 28 T HN 0.701 nan 8.240 nan 0.000 0.477 29 N N 3.068 121.755 118.700 -0.021 0.000 2.494 29 N HA -0.011 4.725 4.740 -0.008 0.000 0.182 29 N C 0.670 176.197 175.510 0.030 0.000 1.076 29 N CA 0.060 53.167 53.050 0.095 0.000 0.908 29 N CB -0.504 38.269 38.487 0.478 0.000 0.967 29 N HN 0.472 nan 8.380 nan 0.000 0.449 30 L N 1.248 122.472 121.223 0.002 0.000 2.515 30 L HA 0.373 4.708 4.340 -0.008 0.000 0.281 30 L C 1.008 177.818 176.870 -0.099 0.000 1.131 30 L CA 0.774 55.634 54.840 0.033 0.000 0.905 30 L CB -0.443 41.647 42.059 0.051 0.000 1.246 30 L HN 0.448 nan 8.230 nan 0.000 0.463 31 G N 3.672 112.463 108.800 -0.015 0.000 2.143 31 G HA2 -0.094 3.862 3.960 -0.008 0.000 0.248 31 G HA3 -0.094 3.862 3.960 -0.008 0.000 0.248 31 G C 0.726 175.271 174.900 -0.591 0.000 0.991 31 G CA 0.059 45.090 45.100 -0.115 0.000 0.689 31 G HN 2.067 nan 8.290 nan 0.000 0.522 32 A N -1.060 121.086 122.820 -1.123 0.000 2.261 32 A HA 0.032 4.348 4.320 -0.008 0.000 0.282 32 A C 0.875 177.966 177.584 -0.821 0.000 1.403 32 A CA 2.695 53.761 52.037 -1.618 0.000 0.753 32 A CB -1.379 16.412 19.000 -2.016 0.000 1.125 32 A HN 2.383 nan 8.150 nan 0.000 0.358 33 R N 0.363 120.486 120.500 -0.629 0.000 2.892 33 R HA 0.842 5.177 4.340 -0.008 0.000 0.265 33 R C -0.172 175.952 176.300 -0.293 0.000 1.025 33 R CA -0.927 54.965 56.100 -0.347 0.000 0.982 33 R CB 1.224 31.339 30.300 -0.309 0.000 1.185 33 R HN 0.724 nan 8.270 nan 0.000 0.484 34 I N 3.549 123.969 120.570 -0.250 0.000 2.416 34 I HA 0.072 4.238 4.170 -0.008 0.000 0.288 34 I C 0.020 175.901 176.117 -0.394 0.000 1.051 34 I CA -0.343 60.693 61.300 -0.441 0.000 1.375 34 I CB 1.513 39.105 38.000 -0.680 0.000 1.407 34 I HN 0.628 nan 8.210 nan 0.000 0.516 35 V N 5.917 125.537 119.914 -0.489 0.000 2.672 35 V HA 0.160 4.275 4.120 -0.008 0.000 0.242 35 V C 0.232 176.200 176.094 -0.210 0.000 1.059 35 V CA 0.802 62.941 62.300 -0.269 0.000 1.081 35 V CB -0.206 31.415 31.823 -0.337 0.000 0.752 35 V HN 0.832 nan 8.190 nan 0.000 0.472 36 D N -2.747 117.444 120.400 -0.347 0.000 2.622 36 D HA 0.354 4.989 4.640 -0.008 0.000 0.255 36 D C -2.369 173.806 176.300 -0.209 0.000 1.246 36 D CA -0.434 53.453 54.000 -0.187 0.000 0.795 36 D CB 2.061 42.811 40.800 -0.083 0.000 1.369 36 D HN -0.075 nan 8.370 nan 0.000 0.425 37 W N 3.271 124.426 121.300 -0.241 0.000 3.268 37 W HA 0.353 5.008 4.660 -0.008 0.000 0.330 37 W C -1.724 174.743 176.519 -0.086 0.000 1.074 37 W CA -0.571 56.608 57.345 -0.278 0.000 1.263 37 W CB 0.584 29.855 29.460 -0.314 0.000 1.250 37 W HN 0.516 nan 8.180 nan 0.000 0.425 38 Q N 3.396 123.274 119.800 0.130 0.000 2.423 38 Q HA 0.786 5.121 4.340 -0.008 0.000 0.278 38 Q C -1.663 174.299 176.000 -0.063 0.000 1.097 38 Q CA -1.158 54.626 55.803 -0.031 0.000 0.809 38 Q CB 3.605 32.279 28.738 -0.107 0.000 1.391 38 Q HN 0.318 nan 8.270 nan 0.000 0.428 39 K N 1.385 121.715 120.400 -0.117 0.000 2.507 39 K HA 0.240 4.556 4.320 -0.008 0.000 0.251 39 K C -1.184 175.363 176.600 -0.088 0.000 0.943 39 K CA -0.337 55.899 56.287 -0.085 0.000 0.794 39 K CB 1.112 33.554 32.500 -0.096 0.000 1.188 39 K HN 0.708 nan 8.250 nan 0.000 0.428 40 D N 3.600 123.965 120.400 -0.059 0.000 2.708 40 D HA -0.188 4.448 4.640 -0.008 0.000 0.236 40 D C 0.536 176.786 176.300 -0.082 0.000 1.146 40 D CA 1.905 55.871 54.000 -0.056 0.000 0.662 40 D CB -1.209 39.563 40.800 -0.046 0.000 1.059 40 D HN 1.104 nan 8.370 nan 0.000 0.428 41 G N -0.193 108.543 108.800 -0.106 0.000 2.153 41 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.252 41 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.252 41 G C 0.237 174.988 174.900 -0.249 0.000 0.994 41 G CA 0.999 46.005 45.100 -0.157 0.000 0.698 41 G HN 0.695 nan 8.290 nan 0.000 0.521 42 K N 0.352 120.606 120.400 -0.243 0.000 2.259 42 K HA 0.612 4.927 4.320 -0.008 0.000 0.252 42 K C 0.131 176.551 176.600 -0.302 0.000 0.936 42 K CA -1.022 55.104 56.287 -0.268 0.000 0.810 42 K CB 0.861 33.281 32.500 -0.134 0.000 1.143 42 K HN 0.173 nan 8.250 nan 0.000 0.427 43 H N 4.271 123.313 119.070 -0.047 0.000 2.511 43 H HA 0.188 4.740 4.556 -0.007 0.000 0.346 43 H C 0.501 175.821 175.328 -0.013 0.000 1.128 43 H CA -0.146 55.883 56.048 -0.032 0.000 1.342 43 H CB 1.264 31.023 29.762 -0.005 0.000 1.470 43 H HN 0.576 nan 8.280 nan 0.000 0.546 44 L N 2.194 123.495 121.223 0.131 0.000 2.609 44 L HA 0.244 4.580 4.340 -0.008 0.000 0.230 44 L C 0.945 177.951 176.870 0.226 0.000 1.087 44 L CA 0.370 55.279 54.840 0.115 0.000 0.874 44 L CB 0.319 42.337 42.059 -0.068 0.000 1.114 44 L HN 0.452 nan 8.230 nan 0.000 0.488 45 I N -2.966 117.692 120.570 0.147 0.000 3.206 45 I HA 0.469 4.634 4.170 -0.008 0.000 0.313 45 I C -0.846 175.258 176.117 -0.022 0.000 1.103 45 I CA -1.039 60.270 61.300 0.014 0.000 0.985 45 I CB 1.812 39.740 38.000 -0.120 0.000 1.240 45 I HN -0.250 nan 8.210 nan 0.000 0.464 46 L N 1.534 122.699 121.223 -0.097 0.000 2.343 46 L HA 0.916 5.251 4.340 -0.008 0.000 0.275 46 L C 0.259 177.055 176.870 -0.124 0.000 1.056 46 L CA -0.454 54.251 54.840 -0.224 0.000 0.804 46 L CB 1.330 43.032 42.059 -0.593 0.000 1.203 46 L HN 0.981 nan 8.230 nan 0.000 0.440 47 G N 0.999 109.719 108.800 -0.134 0.000 2.489 47 G HA2 0.469 4.424 3.960 -0.008 0.000 0.291 47 G HA3 0.469 4.424 3.960 -0.008 0.000 0.291 47 G C -1.525 173.104 174.900 -0.452 0.000 1.487 47 G CA -0.663 44.317 45.100 -0.200 0.000 0.795 47 G HN 0.297 nan 8.290 nan 0.000 0.513 48 F N -0.615 119.223 119.950 -0.186 0.000 2.377 48 F HA 0.447 4.970 4.527 -0.008 0.000 0.335 48 F C 1.049 176.901 175.800 0.088 0.000 1.099 48 F CA -0.806 56.989 58.000 -0.342 0.000 1.072 48 F CB 1.453 40.004 39.000 -0.749 0.000 1.417 48 F HN 0.331 nan 8.300 nan 0.000 0.495 49 D N -0.670 119.891 120.400 0.269 0.000 2.398 49 D HA 0.091 4.727 4.640 -0.008 0.000 0.210 49 D C -0.221 176.125 176.300 0.077 0.000 1.094 49 D CA 0.516 54.685 54.000 0.281 0.000 0.839 49 D CB 0.638 41.569 40.800 0.218 0.000 0.963 49 D HN 0.383 nan 8.370 nan 0.000 0.506 50 S N -1.150 114.387 115.700 -0.271 0.000 2.588 50 S HA 0.572 5.038 4.470 -0.008 0.000 0.269 50 S C 0.718 174.854 174.600 -0.774 0.000 1.157 50 S CA -0.335 57.318 58.200 -0.913 0.000 0.824 50 S CB 1.878 64.806 63.200 -0.453 0.000 1.126 50 S HN -0.103 nan 8.310 nan 0.000 0.464 51 A N 1.423 123.700 122.820 -0.906 0.000 1.902 51 A HA -0.027 4.288 4.320 -0.008 0.000 0.217 51 A C 2.007 179.547 177.584 -0.072 0.000 1.181 51 A CA 1.896 53.799 52.037 -0.223 0.000 0.623 51 A CB -0.971 17.959 19.000 -0.117 0.000 0.818 51 A HN 0.881 nan 8.150 nan 0.000 0.443 52 K N -0.283 120.007 120.400 -0.183 0.000 2.074 52 K HA -0.217 4.098 4.320 -0.008 0.000 0.209 52 K C 1.961 178.421 176.600 -0.233 0.000 1.048 52 K CA 1.817 58.004 56.287 -0.166 0.000 0.926 52 K CB -0.171 32.227 32.500 -0.169 0.000 0.713 52 K HN 0.669 nan 8.250 nan 0.000 0.444 53 E N -0.738 119.250 120.200 -0.352 0.000 2.058 53 E HA -0.226 4.119 4.350 -0.008 0.000 0.194 53 E C 1.939 178.053 176.600 -0.811 0.000 0.997 53 E CA 1.596 57.567 56.400 -0.715 0.000 0.801 53 E CB -0.180 28.938 29.700 -0.970 0.000 0.746 53 E HN 0.403 nan 8.360 nan 0.000 0.450 54 Y N 0.793 120.913 120.300 -0.301 0.000 2.165 54 Y HA -0.204 4.341 4.550 -0.008 0.000 0.286 54 Y C 2.245 178.084 175.900 -0.101 0.000 1.155 54 Y CA 0.992 59.084 58.100 -0.013 0.000 1.164 54 Y CB -0.113 38.443 38.460 0.161 0.000 0.978 54 Y HN 0.025 nan 8.280 nan 0.000 0.513 55 L N -0.577 120.662 121.223 0.027 0.000 2.141 55 L HA -0.176 4.159 4.340 -0.008 0.000 0.209 55 L C 1.874 178.682 176.870 -0.104 0.000 1.094 55 L CA 1.432 56.251 54.840 -0.035 0.000 0.763 55 L CB -0.338 41.696 42.059 -0.041 0.000 0.908 55 L HN 0.322 nan 8.230 nan 0.000 0.437 56 E N -0.496 119.591 120.200 -0.189 0.000 2.166 56 E HA -0.059 4.287 4.350 -0.008 0.000 0.192 56 E C 1.959 178.417 176.600 -0.236 0.000 0.967 56 E CA 0.385 56.664 56.400 -0.202 0.000 0.840 56 E CB 0.361 29.926 29.700 -0.225 0.000 0.795 56 E HN 0.394 nan 8.360 nan 0.000 0.470 57 K N 0.077 120.249 120.400 -0.379 0.000 2.054 57 K HA 0.038 4.353 4.320 -0.008 0.000 0.207 57 K C 0.191 176.689 176.600 -0.170 0.000 1.031 57 K CA 0.720 56.776 56.287 -0.385 0.000 0.952 57 K CB 0.362 32.396 32.500 -0.776 0.000 0.775 57 K HN -0.108 nan 8.250 nan 0.000 0.447 58 D N -1.577 118.789 120.400 -0.057 0.000 2.738 58 D HA 0.244 4.879 4.640 -0.008 0.000 0.218 58 D C -0.717 175.746 176.300 0.272 0.000 1.345 58 D CA -0.272 53.809 54.000 0.135 0.000 0.943 58 D CB 1.755 42.673 40.800 0.196 0.000 1.514 58 D HN 0.125 nan 8.370 nan 0.000 0.585 59 A N 3.127 126.009 122.820 0.104 0.000 2.167 59 A HA 0.010 4.326 4.320 -0.008 0.000 0.214 59 A C 1.125 178.744 177.584 0.059 0.000 1.151 59 A CA 0.755 52.855 52.037 0.104 0.000 0.735 59 A CB -0.434 18.546 19.000 -0.034 0.000 0.802 59 A HN 0.661 nan 8.150 nan 0.000 0.467 60 Y N 0.482 120.892 120.300 0.183 0.000 2.269 60 Y HA 0.039 4.584 4.550 -0.008 0.000 0.294 60 Y C -1.267 174.624 175.900 -0.015 0.000 1.120 60 Y CA -0.218 57.827 58.100 -0.093 0.000 1.159 60 Y CB -1.118 37.090 38.460 -0.422 0.000 1.024 60 Y HN 0.147 nan 8.280 nan 0.000 0.532 61 P HA -0.051 nan 4.420 nan 0.000 0.255 61 P C 0.804 178.307 177.300 0.339 0.000 1.161 61 P CA 2.131 65.537 63.100 0.512 0.000 0.768 61 P CB -0.008 31.973 31.700 0.468 0.000 0.746 62 G N 2.184 111.135 108.800 0.251 0.000 2.189 62 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.267 62 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.267 62 G C 0.493 175.443 174.900 0.083 0.000 0.975 62 G CA 0.158 45.328 45.100 0.118 0.000 0.644 62 G HN 0.866 nan 8.290 nan 0.000 0.537 63 A N -0.387 122.495 122.820 0.103 0.000 2.313 63 A HA 0.710 5.025 4.320 -0.008 0.000 0.261 63 A C 0.687 178.337 177.584 0.109 0.000 1.090 63 A CA 0.916 52.988 52.037 0.057 0.000 0.807 63 A CB 0.459 19.525 19.000 0.110 0.000 1.055 63 A HN 0.681 nan 8.150 nan 0.000 0.492 64 T N 1.219 115.801 114.554 0.046 0.000 2.749 64 T HA 0.470 4.815 4.350 -0.008 0.000 0.295 64 T C 0.004 174.793 174.700 0.149 0.000 0.936 64 T CA -0.034 62.121 62.100 0.091 0.000 1.060 64 T CB 0.071 68.897 68.868 -0.070 0.000 0.904 64 T HN 1.011 nan 8.240 nan 0.000 0.500 65 V N 1.474 121.447 119.914 0.098 0.000 2.581 65 V HA 1.089 5.204 4.120 -0.008 0.000 0.303 65 V C 0.276 176.370 176.094 -0.000 0.000 1.041 65 V CA -0.402 61.916 62.300 0.031 0.000 0.907 65 V CB 1.252 32.944 31.823 -0.218 0.000 0.994 65 V HN 1.056 nan 8.190 nan 0.000 0.442 66 G N 3.313 112.132 108.800 0.032 0.000 2.323 66 G HA2 0.432 4.388 3.960 -0.008 0.000 0.291 66 G HA3 0.432 4.388 3.960 -0.008 0.000 0.291 66 G C -2.927 171.922 174.900 -0.084 0.000 1.278 66 G CA 0.100 45.140 45.100 -0.099 0.000 0.860 66 G HN 0.446 nan 8.290 nan 0.000 0.504 67 P HA 0.086 nan 4.420 nan 0.000 0.222 67 P C 0.863 177.875 177.300 -0.478 0.000 1.147 67 P CA 1.676 64.503 63.100 -0.454 0.000 0.790 67 P CB -0.041 31.386 31.700 -0.455 0.000 0.780 68 T N -2.752 111.697 114.554 -0.174 0.000 2.786 68 T HA 0.745 5.091 4.350 -0.008 0.000 0.283 68 T C -0.247 174.448 174.700 -0.008 0.000 0.992 68 T CA -1.053 60.999 62.100 -0.080 0.000 0.954 68 T CB 1.844 70.769 68.868 0.095 0.000 0.934 68 T HN 0.025 nan 8.240 nan 0.000 0.440 69 A N 2.666 125.466 122.820 -0.034 0.000 2.331 69 A HA 0.925 5.240 4.320 -0.008 0.000 0.283 69 A C 1.074 178.729 177.584 0.118 0.000 1.142 69 A CA 0.290 52.387 52.037 0.100 0.000 0.812 69 A CB -0.318 18.681 19.000 -0.002 0.000 1.074 69 A HN 2.231 nan 8.150 nan 0.000 0.497 70 G N 1.464 110.380 108.800 0.193 0.000 2.526 70 G HA2 -0.035 3.921 3.960 -0.008 0.000 0.250 70 G HA3 -0.035 3.921 3.960 -0.008 0.000 0.250 70 G C -0.594 174.194 174.900 -0.186 0.000 1.289 70 G CA -0.539 44.505 45.100 -0.093 0.000 0.947 70 G HN 0.984 nan 8.290 nan 0.000 0.517 71 R N -0.766 119.634 120.500 -0.165 0.000 2.460 71 R HA 0.668 5.003 4.340 -0.008 0.000 0.303 71 R C -0.397 175.857 176.300 -0.076 0.000 0.968 71 R CA -0.649 55.370 56.100 -0.134 0.000 0.889 71 R CB 1.527 31.742 30.300 -0.142 0.000 1.123 71 R HN 0.414 nan 8.270 nan 0.000 0.455 72 I N 2.613 123.152 120.570 -0.052 0.000 2.382 72 I HA 0.168 4.333 4.170 -0.008 0.000 0.285 72 I C 0.206 176.303 176.117 -0.035 0.000 1.007 72 I CA -0.705 60.575 61.300 -0.034 0.000 1.142 72 I CB 1.561 39.551 38.000 -0.017 0.000 1.289 72 I HN 0.411 nan 8.210 nan 0.000 0.453 73 K N 6.793 127.172 120.400 -0.035 0.000 2.473 73 K HA -0.121 4.194 4.320 -0.008 0.000 0.277 73 K C 0.038 176.624 176.600 -0.024 0.000 1.052 73 K CA 0.682 56.950 56.287 -0.032 0.000 1.114 73 K CB 0.219 32.701 32.500 -0.030 0.000 0.869 73 K HN 0.648 nan 8.250 nan 0.000 0.481 74 D N 2.934 123.321 120.400 -0.022 0.000 3.070 74 D HA -0.207 4.429 4.640 -0.008 0.000 0.220 74 D C 0.664 176.953 176.300 -0.018 0.000 1.176 74 D CA 1.516 55.506 54.000 -0.017 0.000 0.924 74 D CB -1.403 39.388 40.800 -0.016 0.000 1.124 74 D HN 1.041 nan 8.370 nan 0.000 0.411 75 G N 0.206 108.993 108.800 -0.021 0.000 2.233 75 G HA2 -0.324 3.632 3.960 -0.008 0.000 0.270 75 G HA3 -0.324 3.632 3.960 -0.008 0.000 0.270 75 G C 0.195 175.075 174.900 -0.034 0.000 1.011 75 G CA 0.667 45.750 45.100 -0.028 0.000 0.762 75 G HN 0.545 nan 8.290 nan 0.000 0.511 76 L N 0.706 121.916 121.223 -0.022 0.000 2.272 76 L HA 0.717 5.052 4.340 -0.008 0.000 0.289 76 L C 0.466 177.336 176.870 0.000 0.000 1.032 76 L CA -1.048 53.787 54.840 -0.009 0.000 0.810 76 L CB 1.482 43.536 42.059 -0.007 0.000 1.205 76 L HN 0.308 nan 8.230 nan 0.000 0.422 77 V N 1.536 121.463 119.914 0.021 0.000 3.040 77 V HA 0.612 4.727 4.120 -0.008 0.000 0.312 77 V C -0.897 175.255 176.094 0.097 0.000 1.115 77 V CA -1.002 61.320 62.300 0.035 0.000 0.998 77 V CB 2.063 33.889 31.823 0.005 0.000 1.042 77 V HN 0.687 nan 8.190 nan 0.000 0.433 78 K N 2.679 123.130 120.400 0.086 0.000 2.292 78 K HA 0.744 5.059 4.320 -0.008 0.000 0.257 78 K C -1.489 175.190 176.600 0.131 0.000 0.940 78 K CA -0.550 55.813 56.287 0.127 0.000 0.811 78 K CB 2.127 34.670 32.500 0.072 0.000 1.120 78 K HN 0.725 nan 8.250 nan 0.000 0.428 79 I N 2.315 123.021 120.570 0.226 0.000 2.418 79 I HA 0.031 4.196 4.170 -0.008 0.000 0.287 79 I C 0.136 176.359 176.117 0.176 0.000 1.008 79 I CA -0.363 61.018 61.300 0.135 0.000 1.104 79 I CB 1.939 39.900 38.000 -0.064 0.000 1.264 79 I HN 0.820 nan 8.210 nan 0.000 0.438 80 S N 3.238 118.997 115.700 0.097 0.000 3.581 80 S HA -0.225 4.241 4.470 -0.008 0.000 0.354 80 S C 1.030 175.677 174.600 0.079 0.000 1.059 80 S CA 0.641 58.889 58.200 0.081 0.000 1.060 80 S CB -2.145 61.103 63.200 0.079 0.000 0.908 80 S HN 1.835 nan 8.310 nan 0.000 0.475 81 G N -0.391 108.453 108.800 0.074 0.000 2.159 81 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.256 81 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.256 81 G C -0.179 174.749 174.900 0.047 0.000 0.977 81 G CA 0.736 45.867 45.100 0.051 0.000 0.652 81 G HN 0.979 nan 8.290 nan 0.000 0.531 82 K N 0.671 121.124 120.400 0.089 0.000 2.164 82 K HA 0.445 4.760 4.320 -0.008 0.000 0.258 82 K C -1.099 175.519 176.600 0.030 0.000 0.951 82 K CA -0.800 55.498 56.287 0.018 0.000 0.844 82 K CB 0.796 33.294 32.500 -0.003 0.000 1.099 82 K HN 0.016 nan 8.250 nan 0.000 0.435 83 D N 2.528 122.862 120.400 -0.109 0.000 2.264 83 D HA 0.196 4.832 4.640 -0.008 0.000 0.250 83 D C -0.981 175.181 176.300 -0.230 0.000 1.113 83 D CA 0.357 54.314 54.000 -0.072 0.000 0.871 83 D CB 0.466 41.220 40.800 -0.077 0.000 1.167 83 D HN 0.286 nan 8.370 nan 0.000 0.447 84 Y N 0.925 121.199 120.300 -0.043 0.000 2.425 84 Y HA 0.440 4.989 4.550 -0.002 0.000 0.344 84 Y C 0.070 175.921 175.900 -0.081 0.000 0.969 84 Y CA -0.901 57.162 58.100 -0.061 0.000 1.052 84 Y CB 1.388 39.802 38.460 -0.077 0.000 1.215 84 Y HN 0.155 nan 8.280 nan 0.000 0.451 85 I N 4.866 125.468 120.570 0.052 0.000 2.312 85 I HA 0.309 4.474 4.170 -0.008 0.000 0.290 85 I C -0.540 175.561 176.117 -0.027 0.000 1.008 85 I CA -0.139 61.161 61.300 -0.001 0.000 1.226 85 I CB 0.507 38.499 38.000 -0.013 0.000 1.371 85 I HN 0.367 nan 8.210 nan 0.000 0.468 86 L N 5.141 126.312 121.223 -0.086 0.000 2.416 86 L HA 0.353 4.688 4.340 -0.008 0.000 0.262 86 L C 0.925 177.768 176.870 -0.044 0.000 1.093 86 L CA -0.771 53.978 54.840 -0.150 0.000 0.801 86 L CB 0.375 42.236 42.059 -0.330 0.000 1.191 86 L HN 0.613 nan 8.230 nan 0.000 0.459 87 N N 1.309 120.012 118.700 0.005 0.000 2.357 87 N HA -0.067 4.669 4.740 -0.008 0.000 0.257 87 N C -1.002 174.537 175.510 0.048 0.000 1.250 87 N CA 0.248 53.329 53.050 0.052 0.000 0.862 87 N CB 0.540 39.091 38.487 0.106 0.000 1.066 87 N HN 0.531 nan 8.380 nan 0.000 0.468 88 Q N 2.067 121.890 119.800 0.038 0.000 2.347 88 Q HA 0.195 4.530 4.340 -0.008 0.000 0.262 88 Q C 0.047 176.074 176.000 0.045 0.000 0.980 88 Q CA -0.678 55.144 55.803 0.032 0.000 0.867 88 Q CB 0.932 29.680 28.738 0.016 0.000 1.242 88 Q HN 0.637 nan 8.270 nan 0.000 0.453 89 N N 1.635 120.367 118.700 0.055 0.000 2.197 89 N HA 0.005 4.740 4.740 -0.008 0.000 0.228 89 N C -0.562 174.982 175.510 0.056 0.000 1.212 89 N CA -0.082 53.010 53.050 0.069 0.000 0.883 89 N CB 0.891 39.444 38.487 0.111 0.000 1.107 89 N HN 0.540 nan 8.380 nan 0.000 0.519 90 E N 0.635 120.854 120.200 0.030 0.000 2.874 90 E HA 0.391 4.736 4.350 -0.008 0.000 0.320 90 E C -0.005 176.599 176.600 0.006 0.000 1.141 90 E CA -0.050 56.361 56.400 0.017 0.000 0.774 90 E CB 0.042 29.738 29.700 -0.007 0.000 1.542 90 E HN 0.300 nan 8.360 nan 0.000 0.380 91 G N 4.249 113.056 108.800 0.012 0.000 2.528 91 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.262 91 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.262 91 G C -1.808 173.095 174.900 0.004 0.000 1.200 91 G CA 0.029 45.133 45.100 0.006 0.000 0.951 91 G HN 0.464 nan 8.290 nan 0.000 0.566 92 P HA 0.187 nan 4.420 nan 0.000 0.249 92 P C 0.578 177.872 177.300 -0.009 0.000 1.229 92 P CA 0.702 63.799 63.100 -0.004 0.000 0.788 92 P CB 0.314 32.009 31.700 -0.008 0.000 1.072 93 Q N -0.129 119.663 119.800 -0.013 0.000 2.260 93 Q HA 0.373 4.709 4.340 -0.008 0.000 0.238 93 Q C -0.105 175.888 176.000 -0.011 0.000 0.948 93 Q CA 0.364 56.154 55.803 -0.022 0.000 0.895 93 Q CB 0.447 29.160 28.738 -0.042 0.000 1.218 93 Q HN -0.171 nan 8.270 nan 0.000 0.470 94 T N 2.301 116.848 114.554 -0.012 0.000 2.753 94 T HA 0.505 4.851 4.350 -0.008 0.000 0.297 94 T C -1.114 173.582 174.700 -0.007 0.000 0.981 94 T CA -0.467 61.642 62.100 0.016 0.000 0.956 94 T CB 0.116 68.997 68.868 0.023 0.000 0.936 94 T HN 0.332 nan 8.240 nan 0.000 0.463 95 L N 5.295 126.511 121.223 -0.011 0.000 2.325 95 L HA 0.487 4.822 4.340 -0.008 0.000 0.281 95 L C 0.033 176.880 176.870 -0.039 0.000 1.004 95 L CA -0.044 54.717 54.840 -0.133 0.000 0.823 95 L CB 0.295 42.237 42.059 -0.196 0.000 1.236 95 L HN 0.696 nan 8.230 nan 0.000 0.415 96 H N 4.178 123.237 119.070 -0.018 0.000 2.713 96 H HA -0.166 4.386 4.556 -0.007 0.000 0.311 96 H C 1.229 176.622 175.328 0.108 0.000 1.175 96 H CA 1.027 57.071 56.048 -0.006 0.000 1.143 96 H CB -1.415 28.270 29.762 -0.129 0.000 1.434 96 H HN 1.152 nan 8.280 nan 0.000 0.418 97 G N -2.076 106.871 108.800 0.245 0.000 2.176 97 G HA2 0.098 4.053 3.960 -0.008 0.000 0.253 97 G HA3 0.098 4.053 3.960 -0.008 0.000 0.253 97 G C 1.011 176.104 174.900 0.321 0.000 0.979 97 G CA 0.958 46.224 45.100 0.277 0.000 0.641 97 G HN 1.793 nan 8.290 nan 0.000 0.530 98 G N -0.536 108.423 108.800 0.264 0.000 2.655 98 G HA2 0.376 4.331 3.960 -0.008 0.000 0.680 98 G HA3 0.376 4.331 3.960 -0.008 0.000 0.680 98 G C -0.106 174.939 174.900 0.240 0.000 1.302 98 G CA 0.534 45.769 45.100 0.224 0.000 0.872 98 G HN 1.974 nan 8.290 nan 0.000 0.540 99 E N 0.337 120.645 120.200 0.180 0.000 2.415 99 E HA 0.416 4.762 4.350 -0.008 0.000 0.262 99 E C 0.135 176.815 176.600 0.134 0.000 1.038 99 E CA 0.402 56.897 56.400 0.159 0.000 0.921 99 E CB 0.527 30.288 29.700 0.103 0.000 0.950 99 E HN 0.621 nan 8.360 nan 0.000 0.438 100 E N 0.047 120.300 120.200 0.089 0.000 2.360 100 E HA -0.203 4.142 4.350 -0.008 0.000 0.238 100 E C -0.397 176.192 176.600 -0.018 0.000 1.186 100 E CA 0.897 57.289 56.400 -0.012 0.000 0.719 100 E CB -1.634 28.069 29.700 0.005 0.000 1.236 100 E HN 0.558 nan 8.360 nan 0.000 0.386 101 S N -0.656 115.080 115.700 0.060 0.000 2.602 101 S HA 0.289 4.755 4.470 -0.008 0.000 0.257 101 S C 2.014 176.642 174.600 0.046 0.000 1.250 101 S CA 0.093 58.377 58.200 0.140 0.000 0.986 101 S CB 0.414 63.829 63.200 0.358 0.000 1.040 101 S HN 0.427 nan 8.310 nan 0.000 0.562 102 I N 0.744 121.426 120.570 0.188 0.000 2.657 102 I HA -0.133 4.033 4.170 -0.008 0.000 0.261 102 I C 1.838 178.172 176.117 0.362 0.000 1.212 102 I CA 1.620 63.061 61.300 0.236 0.000 1.453 102 I CB -0.733 37.444 38.000 0.294 0.000 1.092 102 I HN 0.686 nan 8.210 nan 0.000 0.452 103 H N 1.173 120.362 119.070 0.198 0.000 2.547 103 H HA 0.042 4.593 4.556 -0.008 0.000 0.272 103 H C 1.614 176.988 175.328 0.076 0.000 0.989 103 H CA 1.251 57.377 56.048 0.130 0.000 1.214 103 H CB -0.882 28.919 29.762 0.064 0.000 1.389 103 H HN 0.553 nan 8.280 nan 0.000 0.577 104 T N -1.940 112.361 114.554 -0.422 0.000 3.092 104 T HA 0.214 4.560 4.350 -0.008 0.000 0.258 104 T C 0.442 175.098 174.700 -0.073 0.000 1.031 104 T CA -0.691 61.239 62.100 -0.283 0.000 0.925 104 T CB 0.531 69.169 68.868 -0.383 0.000 1.036 104 T HN -0.026 nan 8.240 nan 0.000 0.544 105 K N 1.326 121.749 120.400 0.038 0.000 2.118 105 K HA 0.520 4.835 4.320 -0.008 0.000 0.254 105 K C -0.493 176.244 176.600 0.227 0.000 0.961 105 K CA -0.857 55.473 56.287 0.072 0.000 0.876 105 K CB 1.897 34.378 32.500 -0.032 0.000 1.077 105 K HN 0.236 nan 8.250 nan 0.000 0.440 106 L N 2.369 123.693 121.223 0.168 0.000 2.261 106 L HA 0.228 4.563 4.340 -0.008 0.000 0.289 106 L C -0.454 176.592 176.870 0.294 0.000 1.059 106 L CA -0.689 54.301 54.840 0.250 0.000 0.816 106 L CB 0.225 42.387 42.059 0.171 0.000 1.191 106 L HN 0.349 nan 8.230 nan 0.000 0.431 107 W N 2.226 123.611 121.300 0.142 0.000 2.283 107 W HA 0.365 5.021 4.660 -0.007 0.000 0.341 107 W C 0.802 177.497 176.519 0.292 0.000 1.206 107 W CA -0.529 56.937 57.345 0.202 0.000 1.294 107 W CB 0.956 30.571 29.460 0.259 0.000 1.154 107 W HN 0.402 nan 8.180 nan 0.000 0.613 108 T N -0.085 114.726 114.554 0.428 0.000 2.899 108 T HA 0.686 5.031 4.350 -0.008 0.000 0.284 108 T C -0.962 173.982 174.700 0.407 0.000 1.004 108 T CA -0.396 61.887 62.100 0.305 0.000 1.043 108 T CB 1.213 70.150 68.868 0.116 0.000 1.013 108 T HN 0.449 nan 8.240 nan 0.000 0.518 109 Y N -2.069 118.283 120.300 0.087 0.000 2.656 109 Y HA 0.782 5.327 4.550 -0.008 0.000 0.334 109 Y C -1.385 174.442 175.900 -0.122 0.000 1.179 109 Y CA -1.289 56.746 58.100 -0.109 0.000 1.050 109 Y CB 1.389 39.581 38.460 -0.446 0.000 1.308 109 Y HN 0.744 nan 8.280 nan 0.000 0.456 110 E N 1.416 121.573 120.200 -0.072 0.000 2.308 110 E HA 0.548 4.894 4.350 -0.008 0.000 0.275 110 E C -1.746 174.855 176.600 0.001 0.000 0.890 110 E CA -1.158 55.190 56.400 -0.088 0.000 0.754 110 E CB 3.333 32.987 29.700 -0.076 0.000 1.207 110 E HN 0.531 nan 8.360 nan 0.000 0.426 111 V N 2.164 122.100 119.914 0.036 0.000 2.439 111 V HA 0.380 4.495 4.120 -0.008 0.000 0.282 111 V C -0.209 175.891 176.094 0.010 0.000 1.039 111 V CA -0.166 62.156 62.300 0.035 0.000 0.913 111 V CB 1.706 33.579 31.823 0.083 0.000 0.983 111 V HN 0.687 nan 8.190 nan 0.000 0.460 112 T N 3.350 117.907 114.554 0.005 0.000 2.906 112 T HA 0.230 4.576 4.350 -0.008 0.000 0.302 112 T C -0.796 173.914 174.700 0.016 0.000 1.002 112 T CA -0.413 61.691 62.100 0.006 0.000 0.988 112 T CB 0.909 69.775 68.868 -0.002 0.000 0.972 112 T HN 0.731 nan 8.240 nan 0.000 0.447 113 D N 3.209 123.620 120.400 0.018 0.000 2.313 113 D HA 0.248 4.883 4.640 -0.008 0.000 0.239 113 D C 0.436 176.744 176.300 0.014 0.000 1.142 113 D CA -0.504 53.509 54.000 0.022 0.000 0.847 113 D CB 0.864 41.678 40.800 0.025 0.000 1.082 113 D HN 0.434 nan 8.370 nan 0.000 0.480 114 L N 3.201 124.431 121.223 0.012 0.000 2.857 114 L HA 0.340 4.676 4.340 -0.008 0.000 0.249 114 L C 1.699 178.569 176.870 -0.000 0.000 1.172 114 L CA 0.022 54.864 54.840 0.003 0.000 0.980 114 L CB 0.076 42.134 42.059 -0.001 0.000 1.299 114 L HN 0.734 nan 8.230 nan 0.000 0.535 115 G N 1.023 109.825 108.800 0.004 0.000 4.951 115 G HA2 -0.419 3.536 3.960 -0.008 0.000 0.295 115 G HA3 -0.419 3.536 3.960 -0.008 0.000 0.295 115 G C 1.026 175.921 174.900 -0.008 0.000 1.540 115 G CA 0.435 45.535 45.100 -0.000 0.000 1.044 115 G HN 0.287 nan 8.290 nan 0.000 0.731 116 A N 1.056 123.865 122.820 -0.019 0.000 2.119 116 A HA 0.464 4.780 4.320 -0.008 0.000 0.217 116 A C 1.031 178.584 177.584 -0.053 0.000 1.153 116 A CA 2.337 54.351 52.037 -0.037 0.000 0.692 116 A CB -0.145 18.832 19.000 -0.039 0.000 0.799 116 A HN 0.892 nan 8.150 nan 0.000 0.458 117 E N -0.757 119.427 120.200 -0.027 0.000 2.314 117 E HA 0.552 4.897 4.350 -0.008 0.000 0.272 117 E C -1.944 174.669 176.600 0.023 0.000 0.884 117 E CA -0.560 55.833 56.400 -0.012 0.000 0.753 117 E CB 2.229 31.923 29.700 -0.010 0.000 1.213 117 E HN -0.037 nan 8.360 nan 0.000 0.432 118 V N 3.618 123.570 119.914 0.062 0.000 2.656 118 V HA 0.363 4.478 4.120 -0.008 0.000 0.307 118 V C -0.698 175.449 176.094 0.088 0.000 1.051 118 V CA -0.726 61.619 62.300 0.076 0.000 0.893 118 V CB 1.817 33.697 31.823 0.095 0.000 0.999 118 V HN 0.705 nan 8.190 nan 0.000 0.426 119 Q N 2.644 122.471 119.800 0.045 0.000 2.345 119 Q HA 0.798 5.133 4.340 -0.008 0.000 0.268 119 Q C -1.483 174.496 176.000 -0.036 0.000 1.054 119 Q CA -0.877 54.936 55.803 0.016 0.000 0.835 119 Q CB 3.067 31.807 28.738 0.004 0.000 1.339 119 Q HN 0.534 nan 8.270 nan 0.000 0.447 120 V N 1.861 121.705 119.914 -0.115 0.000 2.409 120 V HA 0.322 4.438 4.120 -0.008 0.000 0.290 120 V C -0.585 175.293 176.094 -0.359 0.000 1.017 120 V CA -0.769 61.364 62.300 -0.278 0.000 0.841 120 V CB 1.456 33.026 31.823 -0.422 0.000 1.003 120 V HN 0.600 nan 8.190 nan 0.000 0.426 121 K N 4.822 125.052 120.400 -0.284 0.000 2.281 121 K HA 0.553 4.869 4.320 -0.008 0.000 0.272 121 K C -1.411 175.087 176.600 -0.171 0.000 1.048 121 K CA -0.392 55.800 56.287 -0.158 0.000 0.898 121 K CB 0.644 33.120 32.500 -0.040 0.000 1.128 121 K HN 0.476 nan 8.250 nan 0.000 0.460 122 F N 1.336 121.343 119.950 0.096 0.000 2.404 122 F HA 0.303 4.825 4.527 -0.008 0.000 0.339 122 F C 0.432 176.508 175.800 0.460 0.000 1.105 122 F CA -0.351 57.806 58.000 0.261 0.000 1.087 122 F CB 1.942 40.970 39.000 0.047 0.000 1.143 122 F HN 0.305 nan 8.300 nan 0.000 0.491 123 S N 3.383 119.492 115.700 0.681 0.000 2.548 123 S HA 0.822 5.287 4.470 -0.008 0.000 0.286 123 S C -1.603 173.054 174.600 0.094 0.000 1.098 123 S CA -0.641 57.800 58.200 0.402 0.000 0.930 123 S CB 2.181 65.487 63.200 0.177 0.000 1.070 123 S HN 0.499 nan 8.310 nan 0.000 0.480 124 L N 2.172 123.232 121.223 -0.271 0.000 2.545 124 L HA 0.650 4.985 4.340 -0.008 0.000 0.258 124 L C -1.738 174.914 176.870 -0.363 0.000 0.942 124 L CA -0.423 54.063 54.840 -0.590 0.000 0.855 124 L CB 1.918 43.063 42.059 -1.522 0.000 1.374 124 L HN 0.494 nan 8.230 nan 0.000 0.411 125 V N 2.859 122.615 119.914 -0.263 0.000 2.370 125 V HA 0.531 4.646 4.120 -0.008 0.000 0.283 125 V C 0.052 176.047 176.094 -0.167 0.000 1.023 125 V CA -0.392 61.805 62.300 -0.171 0.000 0.857 125 V CB 1.547 33.305 31.823 -0.109 0.000 0.985 125 V HN 0.784 nan 8.190 nan 0.000 0.443 126 S N 4.924 120.542 115.700 -0.137 0.000 2.410 126 S HA 0.382 4.847 4.470 -0.008 0.000 0.304 126 S C 0.123 174.686 174.600 -0.062 0.000 1.095 126 S CA -0.745 57.394 58.200 -0.102 0.000 1.089 126 S CB -0.143 63.001 63.200 -0.094 0.000 0.968 126 S HN 0.830 nan 8.310 nan 0.000 0.480 127 N N 3.414 122.089 118.700 -0.043 0.000 2.416 127 N HA 0.079 4.814 4.740 -0.008 0.000 0.246 127 N C -0.407 175.105 175.510 0.004 0.000 1.260 127 N CA -0.075 52.963 53.050 -0.021 0.000 0.897 127 N CB 0.325 38.804 38.487 -0.014 0.000 1.110 127 N HN 0.654 nan 8.380 nan 0.000 0.439 128 D N -0.014 120.390 120.400 0.006 0.000 2.458 128 D HA 0.237 4.872 4.640 -0.008 0.000 0.243 128 D C 1.201 177.527 176.300 0.044 0.000 1.146 128 D CA 1.458 55.472 54.000 0.024 0.000 0.877 128 D CB 0.130 40.939 40.800 0.016 0.000 1.176 128 D HN 0.674 nan 8.370 nan 0.000 0.461 129 G N 2.503 111.345 108.800 0.070 0.000 2.217 129 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.246 129 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.246 129 G C 0.605 175.568 174.900 0.105 0.000 0.990 129 G CA 0.312 45.463 45.100 0.084 0.000 0.627 129 G HN 0.712 nan 8.290 nan 0.000 0.522 130 T N 2.013 116.631 114.554 0.107 0.000 2.758 130 T HA 0.328 4.673 4.350 -0.008 0.000 0.281 130 T C 1.012 175.846 174.700 0.222 0.000 0.963 130 T CA 1.054 63.224 62.100 0.117 0.000 1.201 130 T CB 0.087 68.996 68.868 0.069 0.000 0.906 130 T HN 0.610 nan 8.240 nan 0.000 0.528 131 N N 2.219 121.028 118.700 0.182 0.000 2.741 131 N HA -0.227 4.509 4.740 -0.008 0.000 0.250 131 N C 1.128 176.736 175.510 0.164 0.000 1.115 131 N CA 1.767 54.948 53.050 0.218 0.000 0.724 131 N CB -1.392 37.286 38.487 0.319 0.000 1.090 131 N HN 1.142 nan 8.380 nan 0.000 0.558 132 G N -2.690 106.175 108.800 0.108 0.000 2.195 132 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.246 132 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.246 132 G C -0.121 174.752 174.900 -0.046 0.000 0.984 132 G CA 0.308 45.415 45.100 0.012 0.000 0.633 132 G HN 0.425 nan 8.290 nan 0.000 0.525 133 Y N 2.196 122.508 120.300 0.021 0.000 2.336 133 Y HA 0.478 5.024 4.550 -0.005 0.000 0.335 133 Y C -1.690 174.180 175.900 -0.050 0.000 1.046 133 Y CA -2.184 55.901 58.100 -0.026 0.000 1.198 133 Y CB 1.031 39.494 38.460 0.005 0.000 1.182 133 Y HN -0.013 nan 8.280 nan 0.000 0.502 134 P HA 0.219 nan 4.420 nan 0.000 0.268 134 P C 0.144 177.455 177.300 0.018 0.000 1.205 134 P CA 0.201 63.286 63.100 -0.024 0.000 0.771 134 P CB 1.311 32.917 31.700 -0.157 0.000 0.858 135 G N 1.551 110.356 108.800 0.007 0.000 2.793 135 G HA2 0.433 4.389 3.960 -0.008 0.000 0.248 135 G HA3 0.433 4.389 3.960 -0.008 0.000 0.248 135 G C -1.092 173.798 174.900 -0.017 0.000 1.198 135 G CA -0.762 44.331 45.100 -0.011 0.000 0.865 135 G HN 0.580 nan 8.290 nan 0.000 0.534 136 K N -0.535 119.850 120.400 -0.025 0.000 2.219 136 K HA 0.562 4.877 4.320 -0.008 0.000 0.258 136 K C -0.775 175.784 176.600 -0.068 0.000 1.008 136 K CA -0.197 56.066 56.287 -0.039 0.000 0.928 136 K CB 1.257 33.733 32.500 -0.041 0.000 0.983 136 K HN 0.301 nan 8.250 nan 0.000 0.484 137 I N 2.089 122.604 120.570 -0.092 0.000 2.382 137 I HA 0.151 4.316 4.170 -0.008 0.000 0.286 137 I C -0.401 175.626 176.117 -0.150 0.000 1.002 137 I CA -0.686 60.522 61.300 -0.153 0.000 1.135 137 I CB 1.714 39.593 38.000 -0.202 0.000 1.288 137 I HN 0.614 nan 8.210 nan 0.000 0.448 138 E N 7.862 127.977 120.200 -0.142 0.000 2.167 138 E HA 0.504 4.849 4.350 -0.008 0.000 0.284 138 E C -0.868 175.670 176.600 -0.105 0.000 1.016 138 E CA -0.373 55.963 56.400 -0.106 0.000 0.817 138 E CB 1.514 31.171 29.700 -0.071 0.000 1.080 138 E HN 0.492 nan 8.360 nan 0.000 0.397 139 M N 1.424 120.983 119.600 -0.068 0.000 2.602 139 M HA 0.411 4.887 4.480 -0.008 0.000 0.312 139 M C -0.298 176.118 176.300 0.194 0.000 1.181 139 M CA -0.828 54.503 55.300 0.052 0.000 0.910 139 M CB 2.255 34.960 32.600 0.176 0.000 1.723 139 M HN 0.406 nan 8.290 nan 0.000 0.459 140 S N 0.532 116.400 115.700 0.280 0.000 2.541 140 S HA 0.867 5.332 4.470 -0.008 0.000 0.271 140 S C -1.412 173.325 174.600 0.229 0.000 1.133 140 S CA -0.780 57.616 58.200 0.326 0.000 0.876 140 S CB 1.867 65.180 63.200 0.188 0.000 1.105 140 S HN 0.509 nan 8.310 nan 0.000 0.470 141 V N 2.172 122.171 119.914 0.142 0.000 2.525 141 V HA 0.578 4.694 4.120 -0.008 0.000 0.299 141 V C -0.496 175.477 176.094 -0.200 0.000 1.034 141 V CA -0.465 61.699 62.300 -0.227 0.000 0.863 141 V CB 1.933 33.467 31.823 -0.482 0.000 0.999 141 V HN 1.032 nan 8.190 nan 0.000 0.423 142 T N 4.441 118.830 114.554 -0.276 0.000 2.756 142 T HA 0.477 4.822 4.350 -0.008 0.000 0.290 142 T C -0.530 174.014 174.700 -0.259 0.000 0.985 142 T CA -0.357 61.644 62.100 -0.165 0.000 0.955 142 T CB 0.209 69.068 68.868 -0.014 0.000 0.930 142 T HN 0.571 nan 8.240 nan 0.000 0.451 143 H N 2.211 121.206 119.070 -0.124 0.000 2.488 143 H HA 0.584 5.135 4.556 -0.008 0.000 0.322 143 H C 0.211 175.485 175.328 -0.091 0.000 1.078 143 H CA -0.381 55.569 56.048 -0.163 0.000 1.260 143 H CB 1.503 30.775 29.762 -0.816 0.000 1.425 143 H HN 0.707 nan 8.280 nan 0.000 0.471 144 S N 2.984 118.847 115.700 0.272 0.000 2.599 144 S HA 0.660 5.126 4.470 -0.008 0.000 0.287 144 S C -1.219 173.681 174.600 0.500 0.000 1.105 144 S CA -0.839 57.521 58.200 0.266 0.000 0.899 144 S CB 2.484 65.775 63.200 0.151 0.000 1.100 144 S HN 0.331 nan 8.310 nan 0.000 0.482 145 F N 2.019 122.083 119.950 0.190 0.000 2.581 145 F HA 0.649 5.172 4.527 -0.008 0.000 0.311 145 F C -1.372 174.499 175.800 0.119 0.000 1.113 145 F CA -0.906 57.199 58.000 0.174 0.000 0.935 145 F CB 1.928 41.006 39.000 0.130 0.000 1.232 145 F HN 0.967 nan 8.300 nan 0.000 0.445 146 D N 2.034 122.091 120.400 -0.570 0.000 2.687 146 D HA 0.258 4.893 4.640 -0.008 0.000 0.264 146 D C -0.024 175.942 176.300 -0.556 0.000 1.091 146 D CA -0.475 53.276 54.000 -0.415 0.000 1.123 146 D CB 0.595 41.290 40.800 -0.175 0.000 1.407 146 D HN 0.328 nan 8.370 nan 0.000 0.591 147 D N -0.754 119.481 120.400 -0.274 0.000 2.350 147 D HA -0.060 4.575 4.640 -0.008 0.000 0.216 147 D C 0.137 176.337 176.300 -0.165 0.000 0.968 147 D CA 0.750 54.628 54.000 -0.203 0.000 0.894 147 D CB 0.062 40.801 40.800 -0.102 0.000 0.909 147 D HN 0.389 nan 8.370 nan 0.000 0.520 148 D N 0.556 120.858 120.400 -0.163 0.000 2.342 148 D HA 0.001 4.636 4.640 -0.008 0.000 0.221 148 D C 0.113 176.377 176.300 -0.059 0.000 1.101 148 D CA -0.085 53.864 54.000 -0.084 0.000 0.837 148 D CB 0.312 41.080 40.800 -0.053 0.000 0.938 148 D HN 0.022 nan 8.370 nan 0.000 0.508 149 N N 1.066 119.695 118.700 -0.119 0.000 2.776 149 N HA -0.160 4.575 4.740 -0.008 0.000 0.250 149 N C -0.564 175.204 175.510 0.429 0.000 1.112 149 N CA 0.689 53.844 53.050 0.174 0.000 0.733 149 N CB -1.333 37.301 38.487 0.245 0.000 1.097 149 N HN 0.402 nan 8.380 nan 0.000 0.558 150 K N 0.175 120.695 120.400 0.201 0.000 2.253 150 K HA 0.238 4.554 4.320 -0.008 0.000 0.277 150 K C -0.076 176.857 176.600 0.555 0.000 1.053 150 K CA -0.581 55.903 56.287 0.328 0.000 0.892 150 K CB 0.923 33.496 32.500 0.123 0.000 1.102 150 K HN 0.161 nan 8.250 nan 0.000 0.469 151 W N 5.856 127.399 121.300 0.405 0.000 2.314 151 W HA 0.301 4.956 4.660 -0.008 0.000 0.310 151 W C -0.885 175.787 176.519 0.255 0.000 1.075 151 W CA -1.051 56.465 57.345 0.285 0.000 1.253 151 W CB 0.637 29.972 29.460 -0.209 0.000 1.238 151 W HN 0.345 nan 8.180 nan 0.000 0.440 152 K N 7.121 127.626 120.400 0.174 0.000 2.259 152 K HA 0.592 4.908 4.320 -0.008 0.000 0.249 152 K C -1.239 175.319 176.600 -0.070 0.000 0.942 152 K CA -0.709 55.531 56.287 -0.077 0.000 0.816 152 K CB 1.294 33.806 32.500 0.019 0.000 1.155 152 K HN 0.610 nan 8.250 nan 0.000 0.428 153 I N 2.916 123.394 120.570 -0.153 0.000 2.418 153 I HA 0.249 4.414 4.170 -0.008 0.000 0.287 153 I C -0.921 175.144 176.117 -0.087 0.000 1.008 153 I CA -0.976 60.215 61.300 -0.182 0.000 1.104 153 I CB 1.579 39.459 38.000 -0.200 0.000 1.264 153 I HN 0.595 nan 8.210 nan 0.000 0.438 154 H N 6.012 124.905 119.070 -0.295 0.000 2.547 154 H HA 0.555 5.107 4.556 -0.007 0.000 0.342 154 H C -1.769 173.447 175.328 -0.187 0.000 1.048 154 H CA -0.564 55.411 56.048 -0.121 0.000 1.204 154 H CB 1.008 30.734 29.762 -0.059 0.000 1.493 154 H HN 0.324 nan 8.280 nan 0.000 0.511 155 Y N 2.202 122.250 120.300 -0.421 0.000 2.446 155 Y HA 0.488 5.034 4.550 -0.008 0.000 0.338 155 Y C 0.072 175.806 175.900 -0.277 0.000 1.055 155 Y CA -0.819 57.163 58.100 -0.197 0.000 1.101 155 Y CB 1.601 40.165 38.460 0.173 0.000 1.221 155 Y HN 0.564 nan 8.280 nan 0.000 0.460 156 E N 1.116 121.394 120.200 0.129 0.000 2.356 156 E HA 0.865 5.210 4.350 -0.008 0.000 0.275 156 E C -1.524 175.171 176.600 0.158 0.000 0.904 156 E CA -1.304 55.173 56.400 0.128 0.000 0.757 156 E CB 2.718 32.432 29.700 0.023 0.000 1.232 156 E HN 0.661 nan 8.360 nan 0.000 0.442 157 A N 2.149 125.016 122.820 0.078 0.000 2.604 157 A HA 0.768 5.084 4.320 -0.008 0.000 0.295 157 A C -1.578 175.909 177.584 -0.162 0.000 1.067 157 A CA -0.563 51.360 52.037 -0.191 0.000 0.683 157 A CB 1.165 19.674 19.000 -0.818 0.000 1.281 157 A HN 0.522 nan 8.150 nan 0.000 0.407 158 I N 0.931 121.386 120.570 -0.192 0.000 2.571 158 I HA 0.463 4.628 4.170 -0.008 0.000 0.289 158 I C -0.135 175.893 176.117 -0.148 0.000 1.115 158 I CA -0.438 60.786 61.300 -0.127 0.000 1.045 158 I CB 2.327 40.290 38.000 -0.061 0.000 1.238 158 I HN 0.567 nan 8.210 nan 0.000 0.424 159 S N 2.633 118.258 115.700 -0.125 0.000 2.537 159 S HA 0.340 4.805 4.470 -0.008 0.000 0.301 159 S C 0.215 174.779 174.600 -0.059 0.000 1.092 159 S CA -0.497 57.640 58.200 -0.104 0.000 1.048 159 S CB 1.460 64.597 63.200 -0.105 0.000 1.053 159 S HN 0.590 nan 8.310 nan 0.000 0.501 160 D N 2.168 122.539 120.400 -0.047 0.000 2.317 160 D HA 0.199 4.834 4.640 -0.008 0.000 0.211 160 D C 0.040 176.329 176.300 -0.020 0.000 0.966 160 D CA 1.123 55.106 54.000 -0.028 0.000 0.876 160 D CB 0.283 41.069 40.800 -0.022 0.000 0.927 160 D HN 0.439 nan 8.370 nan 0.000 0.519 161 K N 0.260 120.645 120.400 -0.025 0.000 2.480 161 K HA 0.238 4.553 4.320 -0.008 0.000 0.258 161 K C -1.138 175.445 176.600 -0.027 0.000 0.990 161 K CA -0.905 55.371 56.287 -0.019 0.000 0.857 161 K CB 1.894 34.383 32.500 -0.018 0.000 1.384 161 K HN -0.224 nan 8.250 nan 0.000 0.446 162 D N 1.366 121.753 120.400 -0.022 0.000 2.455 162 D HA 0.093 4.729 4.640 -0.008 0.000 0.241 162 D C 0.054 176.319 176.300 -0.059 0.000 1.138 162 D CA 0.780 54.766 54.000 -0.024 0.000 0.877 162 D CB 1.351 42.146 40.800 -0.008 0.000 1.187 162 D HN 0.384 nan 8.370 nan 0.000 0.451 163 T N -0.306 114.229 114.554 -0.032 0.000 2.612 163 T HA 0.548 4.894 4.350 -0.008 0.000 0.296 163 T C -1.464 173.259 174.700 0.038 0.000 1.148 163 T CA -0.536 61.548 62.100 -0.027 0.000 1.077 163 T CB 0.839 69.711 68.868 0.008 0.000 1.591 163 T HN 0.160 nan 8.240 nan 0.000 0.479 164 V N 0.375 120.360 119.914 0.119 0.000 2.769 164 V HA 0.967 5.083 4.120 -0.008 0.000 0.312 164 V C -1.360 174.883 176.094 0.248 0.000 1.061 164 V CA -0.868 61.524 62.300 0.153 0.000 0.931 164 V CB 1.603 33.506 31.823 0.134 0.000 1.010 164 V HN 0.773 nan 8.190 nan 0.000 0.433 165 F N 2.972 122.885 119.950 -0.061 0.000 2.651 165 F HA 0.694 5.216 4.527 -0.009 0.000 0.329 165 F C -0.685 174.954 175.800 -0.267 0.000 1.186 165 F CA -0.405 57.466 58.000 -0.216 0.000 1.046 165 F CB 2.042 40.823 39.000 -0.365 0.000 1.296 165 F HN 0.784 nan 8.300 nan 0.000 0.497 166 N N 6.366 124.626 118.700 -0.732 0.000 2.926 166 N HA 0.288 5.023 4.740 -0.008 0.000 0.201 166 N C -3.277 171.944 175.510 -0.481 0.000 1.419 166 N CA -1.094 51.691 53.050 -0.442 0.000 0.838 166 N CB 1.475 39.873 38.487 -0.149 0.000 1.534 166 N HN 0.129 nan 8.380 nan 0.000 0.569 167 P HA 0.357 nan 4.420 nan 0.000 0.277 167 P C -0.400 176.688 177.300 -0.353 0.000 1.271 167 P CA -0.096 62.704 63.100 -0.500 0.000 0.795 167 P CB 1.449 32.838 31.700 -0.518 0.000 1.101 168 T N -1.901 112.548 114.554 -0.174 0.000 2.792 168 T HA 0.621 4.966 4.350 -0.008 0.000 0.303 168 T C -1.002 173.770 174.700 0.120 0.000 1.310 168 T CA -0.630 61.429 62.100 -0.067 0.000 1.007 168 T CB 0.841 69.676 68.868 -0.054 0.000 1.335 168 T HN 0.474 nan 8.240 nan 0.000 0.504 169 G N 0.770 109.699 108.800 0.214 0.000 2.343 169 G HA2 0.452 4.407 3.960 -0.008 0.000 0.319 169 G HA3 0.452 4.407 3.960 -0.008 0.000 0.319 169 G C -0.249 174.770 174.900 0.198 0.000 1.126 169 G CA -0.150 45.124 45.100 0.290 0.000 0.889 169 G HN 0.748 nan 8.290 nan 0.000 0.457 170 H N 2.907 122.021 119.070 0.072 0.000 2.524 170 H HA 0.217 4.768 4.556 -0.008 0.000 0.297 170 H C 0.602 175.884 175.328 -0.076 0.000 1.115 170 H CA -0.305 55.719 56.048 -0.039 0.000 1.027 170 H CB 0.421 30.136 29.762 -0.079 0.000 1.591 170 H HN 0.279 nan 8.280 nan 0.000 0.543 171 V N 1.491 121.454 119.914 0.082 0.000 2.843 171 V HA -0.007 4.108 4.120 -0.008 0.000 0.305 171 V C -0.704 175.291 176.094 -0.165 0.000 1.065 171 V CA 0.233 62.509 62.300 -0.039 0.000 1.116 171 V CB 0.421 32.152 31.823 -0.154 0.000 0.968 171 V HN 0.290 nan 8.190 nan 0.000 0.487 172 Y N 5.805 126.034 120.300 -0.119 0.000 2.335 172 Y HA 0.530 5.075 4.550 -0.008 0.000 0.338 172 Y C -0.091 175.682 175.900 -0.211 0.000 0.977 172 Y CA -0.327 57.729 58.100 -0.073 0.000 1.114 172 Y CB 1.544 40.005 38.460 0.002 0.000 1.182 172 Y HN 0.571 nan 8.280 nan 0.000 0.463 173 F N 2.393 122.478 119.950 0.224 0.000 2.399 173 F HA 0.394 4.917 4.527 -0.008 0.000 0.328 173 F C 0.304 176.163 175.800 0.098 0.000 1.084 173 F CA -0.517 57.590 58.000 0.179 0.000 1.053 173 F CB 1.156 40.298 39.000 0.238 0.000 1.209 173 F HN 0.434 nan 8.300 nan 0.000 0.502 174 N N 3.072 121.961 118.700 0.315 0.000 2.701 174 N HA 0.167 4.902 4.740 -0.008 0.000 0.258 174 N C -0.180 175.510 175.510 0.300 0.000 1.262 174 N CA -0.106 53.076 53.050 0.221 0.000 0.780 174 N CB 0.714 39.244 38.487 0.072 0.000 1.380 174 N HN 0.621 nan 8.380 nan 0.000 0.548 175 L N 1.104 122.639 121.223 0.519 0.000 2.549 175 L HA 0.034 4.369 4.340 -0.008 0.000 0.229 175 L C 1.487 178.425 176.870 0.115 0.000 1.158 175 L CA 0.380 55.364 54.840 0.240 0.000 0.842 175 L CB -0.121 41.962 42.059 0.040 0.000 0.952 175 L HN 0.372 nan 8.230 nan 0.000 0.452 176 N N 0.824 119.643 118.700 0.200 0.000 2.396 176 N HA -0.065 4.670 4.740 -0.008 0.000 0.180 176 N C 1.591 177.153 175.510 0.086 0.000 1.028 176 N CA 1.141 54.261 53.050 0.116 0.000 0.893 176 N CB 0.151 38.731 38.487 0.155 0.000 0.967 176 N HN 0.407 nan 8.380 nan 0.000 0.440 177 G N 1.037 109.904 108.800 0.112 0.000 2.153 177 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.252 177 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.252 177 G C -0.436 174.545 174.900 0.135 0.000 0.994 177 G CA 0.516 45.688 45.100 0.120 0.000 0.698 177 G HN 0.489 nan 8.290 nan 0.000 0.521 178 D N -1.269 119.195 120.400 0.107 0.000 2.891 178 D HA 0.611 5.247 4.640 -0.008 0.000 0.224 178 D C 0.969 177.301 176.300 0.053 0.000 1.321 178 D CA 0.388 54.447 54.000 0.099 0.000 0.929 178 D CB 0.929 41.779 40.800 0.084 0.000 1.551 178 D HN 0.491 nan 8.370 nan 0.000 0.574 179 A N 2.506 125.338 122.820 0.020 0.000 2.070 179 A HA -0.109 4.206 4.320 -0.008 0.000 0.220 179 A C 1.805 179.387 177.584 -0.003 0.000 1.159 179 A CA 1.841 53.841 52.037 -0.061 0.000 0.656 179 A CB -0.359 18.548 19.000 -0.155 0.000 0.800 179 A HN 0.591 nan 8.150 nan 0.000 0.453 180 S N -0.699 115.024 115.700 0.038 0.000 2.607 180 S HA 0.071 4.536 4.470 -0.008 0.000 0.224 180 S C 0.211 174.834 174.600 0.039 0.000 0.969 180 S CA 0.136 58.361 58.200 0.042 0.000 0.927 180 S CB -0.192 63.038 63.200 0.049 0.000 0.772 180 S HN 0.582 nan 8.310 nan 0.000 0.533 181 E N 1.703 121.928 120.200 0.042 0.000 2.165 181 E HA 0.406 4.752 4.350 -0.008 0.000 0.266 181 E C -0.849 175.787 176.600 0.060 0.000 0.889 181 E CA -0.409 56.025 56.400 0.057 0.000 0.756 181 E CB 1.725 31.470 29.700 0.074 0.000 1.131 181 E HN 0.221 nan 8.360 nan 0.000 0.411 182 S N 1.505 117.243 115.700 0.063 0.000 2.560 182 S HA -0.023 4.443 4.470 -0.008 0.000 0.284 182 S C 1.156 175.818 174.600 0.104 0.000 1.327 182 S CA -0.448 57.792 58.200 0.067 0.000 1.055 182 S CB 0.620 63.863 63.200 0.071 0.000 0.868 182 S HN 0.483 nan 8.310 nan 0.000 0.506 183 V N 3.117 123.048 119.914 0.029 0.000 3.646 183 V HA 0.117 4.232 4.120 -0.008 0.000 0.277 183 V C 1.767 177.922 176.094 0.102 0.000 1.274 183 V CA 1.134 63.333 62.300 -0.169 0.000 1.164 183 V CB -1.159 30.357 31.823 -0.512 0.000 0.926 183 V HN 0.986 nan 8.190 nan 0.000 0.442 184 E N 3.066 123.425 120.200 0.264 0.000 2.267 184 E HA -0.297 4.049 4.350 -0.008 0.000 0.197 184 E C 1.562 178.303 176.600 0.235 0.000 0.998 184 E CA 1.762 58.364 56.400 0.337 0.000 0.830 184 E CB -0.586 29.350 29.700 0.394 0.000 0.751 184 E HN 0.789 nan 8.360 nan 0.000 0.491 185 N N 0.601 119.459 118.700 0.263 0.000 2.467 185 N HA -0.076 4.660 4.740 -0.008 0.000 0.184 185 N C -0.205 175.429 175.510 0.206 0.000 1.106 185 N CA 0.347 53.515 53.050 0.196 0.000 0.892 185 N CB -0.446 38.129 38.487 0.146 0.000 0.969 185 N HN 0.206 nan 8.380 nan 0.000 0.454 186 H N -0.026 119.066 119.070 0.036 0.000 2.547 186 H HA 0.599 5.151 4.556 -0.007 0.000 0.362 186 H C 0.779 176.100 175.328 -0.012 0.000 1.181 186 H CA -0.407 55.645 56.048 0.007 0.000 1.376 186 H CB 0.603 30.366 29.762 0.002 0.000 1.488 186 H HN 0.220 nan 8.280 nan 0.000 0.583 187 G N 0.647 109.512 108.800 0.107 0.000 2.356 187 G HA2 0.482 4.437 3.960 -0.008 0.000 0.322 187 G HA3 0.482 4.437 3.960 -0.008 0.000 0.322 187 G C -1.239 173.673 174.900 0.019 0.000 1.125 187 G CA -0.464 44.668 45.100 0.054 0.000 0.885 187 G HN 0.507 nan 8.290 nan 0.000 0.467 188 L N 1.581 122.801 121.223 -0.004 0.000 2.408 188 L HA 0.787 5.122 4.340 -0.008 0.000 0.268 188 L C -0.402 176.470 176.870 0.004 0.000 0.986 188 L CA -0.930 53.843 54.840 -0.110 0.000 0.820 188 L CB 2.137 43.920 42.059 -0.460 0.000 1.303 188 L HN 0.532 nan 8.230 nan 0.000 0.411 189 R N 4.157 124.630 120.500 -0.045 0.000 2.621 189 R HA 0.815 5.150 4.340 -0.008 0.000 0.292 189 R C -2.140 174.133 176.300 -0.044 0.000 0.969 189 R CA -0.856 55.251 56.100 0.011 0.000 0.887 189 R CB 1.863 32.147 30.300 -0.026 0.000 1.180 189 R HN 0.743 nan 8.270 nan 0.000 0.450 190 L N 2.656 123.885 121.223 0.010 0.000 2.562 190 L HA 0.464 4.800 4.340 -0.008 0.000 0.266 190 L C -1.030 175.845 176.870 0.010 0.000 0.949 190 L CA -0.019 54.799 54.840 -0.037 0.000 0.879 190 L CB 2.038 44.022 42.059 -0.125 0.000 1.278 190 L HN 0.739 nan 8.230 nan 0.000 0.404 191 A N 4.365 127.179 122.820 -0.010 0.000 3.029 191 A HA 0.724 5.040 4.320 -0.008 0.000 0.251 191 A C 0.364 177.979 177.584 0.053 0.000 1.749 191 A CA 0.487 52.531 52.037 0.011 0.000 1.386 191 A CB -1.085 17.905 19.000 -0.017 0.000 1.043 191 A HN 1.102 nan 8.150 nan 0.000 0.638 192 A N -0.558 122.320 122.820 0.096 0.000 2.359 192 A HA 0.642 4.957 4.320 -0.008 0.000 0.303 192 A C 0.587 178.269 177.584 0.163 0.000 1.066 192 A CA -0.270 51.866 52.037 0.166 0.000 0.730 192 A CB 1.127 20.307 19.000 0.299 0.000 1.211 192 A HN 0.310 nan 8.150 nan 0.000 0.439 193 S N 0.769 116.545 115.700 0.126 0.000 2.523 193 S HA 0.220 4.686 4.470 -0.008 0.000 0.217 193 S C 0.677 175.336 174.600 0.098 0.000 0.996 193 S CA 0.243 58.496 58.200 0.089 0.000 0.921 193 S CB 0.111 63.344 63.200 0.054 0.000 0.829 193 S HN 0.719 nan 8.310 nan 0.000 0.495 194 R N 0.274 120.857 120.500 0.139 0.000 2.867 194 R HA 0.718 5.053 4.340 -0.008 0.000 0.268 194 R C -1.027 175.381 176.300 0.180 0.000 1.014 194 R CA -0.787 55.399 56.100 0.143 0.000 0.946 194 R CB 1.722 32.086 30.300 0.106 0.000 1.208 194 R HN 0.306 nan 8.270 nan 0.000 0.477 195 F N -1.937 117.912 119.950 -0.168 0.000 2.685 195 F HA 0.737 5.259 4.527 -0.007 0.000 0.315 195 F C -1.499 174.178 175.800 -0.206 0.000 1.126 195 F CA -1.412 56.368 58.000 -0.367 0.000 0.950 195 F CB 1.399 39.881 39.000 -0.864 0.000 1.360 195 F HN 0.125 nan 8.300 nan 0.000 0.469 196 V N 3.307 122.872 119.914 -0.582 0.000 2.311 196 V HA 0.381 4.497 4.120 -0.008 0.000 0.275 196 V C -2.222 173.401 176.094 -0.784 0.000 1.022 196 V CA -1.832 60.147 62.300 -0.536 0.000 0.830 196 V CB 0.903 32.571 31.823 -0.259 0.000 1.012 196 V HN 0.517 nan 8.190 nan 0.000 0.452 197 P HA 0.301 nan 4.420 nan 0.000 0.274 197 P C -0.657 176.505 177.300 -0.230 0.000 1.231 197 P CA -0.235 62.533 63.100 -0.554 0.000 0.790 197 P CB 0.969 32.457 31.700 -0.353 0.000 0.951 198 L N 2.208 123.365 121.223 -0.110 0.000 2.357 198 L HA 0.310 4.646 4.340 -0.008 0.000 0.273 198 L C 2.071 178.908 176.870 -0.055 0.000 1.080 198 L CA -0.651 54.124 54.840 -0.108 0.000 0.803 198 L CB 0.824 42.799 42.059 -0.140 0.000 1.174 198 L HN 0.471 nan 8.230 nan 0.000 0.443 199 K N 0.887 121.253 120.400 -0.057 0.000 2.002 199 K HA -0.147 4.168 4.320 -0.008 0.000 0.209 199 K C -0.015 176.577 176.600 -0.013 0.000 1.048 199 K CA 1.971 58.238 56.287 -0.033 0.000 0.930 199 K CB 0.248 32.727 32.500 -0.036 0.000 0.714 199 K HN 0.944 nan 8.250 nan 0.000 0.438 200 D N -2.927 117.464 120.400 -0.015 0.000 2.970 200 D HA -0.094 4.541 4.640 -0.008 0.000 0.344 200 D C 0.343 176.641 176.300 -0.003 0.000 1.365 200 D CA -0.527 53.474 54.000 0.001 0.000 0.910 200 D CB -0.121 40.680 40.800 0.001 0.000 1.445 200 D HN -0.049 nan 8.370 nan 0.000 0.532 201 Q N -0.042 119.764 119.800 0.009 0.000 2.515 201 Q HA -0.113 4.222 4.340 -0.008 0.000 0.215 201 Q C 1.246 177.243 176.000 -0.005 0.000 0.983 201 Q CA 2.317 58.127 55.803 0.011 0.000 0.905 201 Q CB -1.801 26.953 28.738 0.026 0.000 0.961 201 Q HN 0.692 nan 8.270 nan 0.000 0.503 202 T N -2.510 112.034 114.554 -0.016 0.000 3.055 202 T HA 0.047 4.392 4.350 -0.008 0.000 0.265 202 T C 0.180 174.849 174.700 -0.051 0.000 1.111 202 T CA 0.592 62.676 62.100 -0.027 0.000 1.118 202 T CB -0.165 68.688 68.868 -0.025 0.000 0.909 202 T HN 0.496 nan 8.240 nan 0.000 0.501 203 E N 0.373 120.537 120.200 -0.060 0.000 3.181 203 E HA -0.167 4.178 4.350 -0.008 0.000 0.293 203 E C 0.144 176.679 176.600 -0.109 0.000 0.936 203 E CA 0.608 56.949 56.400 -0.097 0.000 0.975 203 E CB -2.302 27.326 29.700 -0.118 0.000 1.496 203 E HN 0.921 nan 8.360 nan 0.000 0.429 204 I N -2.254 118.266 120.570 -0.083 0.000 2.764 204 I HA 0.368 4.533 4.170 -0.008 0.000 0.294 204 I C 1.203 177.266 176.117 -0.090 0.000 1.045 204 I CA -1.279 59.971 61.300 -0.082 0.000 1.340 204 I CB 0.623 38.586 38.000 -0.061 0.000 1.436 204 I HN -0.113 nan 8.210 nan 0.000 0.567 205 V N 1.997 121.856 119.914 -0.091 0.000 2.872 205 V HA 0.153 4.269 4.120 -0.008 0.000 0.307 205 V C 1.495 177.541 176.094 -0.081 0.000 1.072 205 V CA -0.131 62.108 62.300 -0.101 0.000 1.148 205 V CB 0.730 32.493 31.823 -0.099 0.000 0.954 205 V HN 1.026 nan 8.190 nan 0.000 0.490 206 R N 2.651 123.097 120.500 -0.090 0.000 2.092 206 R HA 0.175 4.511 4.340 -0.008 0.000 0.231 206 R C 1.592 177.859 176.300 -0.055 0.000 1.119 206 R CA 1.825 57.885 56.100 -0.067 0.000 0.970 206 R CB -0.266 29.991 30.300 -0.071 0.000 0.864 206 R HN 1.403 nan 8.270 nan 0.000 0.440 207 G N -0.128 108.634 108.800 -0.064 0.000 2.551 207 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.186 207 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.186 207 G C -0.753 174.119 174.900 -0.046 0.000 1.002 207 G CA 0.057 45.128 45.100 -0.047 0.000 0.723 207 G HN 0.544 nan 8.290 nan 0.000 0.481 208 D N 0.051 120.415 120.400 -0.060 0.000 2.497 208 D HA 0.676 5.311 4.640 -0.008 0.000 0.243 208 D C -0.435 175.820 176.300 -0.076 0.000 1.039 208 D CA -0.976 52.993 54.000 -0.052 0.000 1.052 208 D CB 1.660 42.440 40.800 -0.034 0.000 1.344 208 D HN 0.195 nan 8.370 nan 0.000 0.553 209 I N 0.386 120.930 120.570 -0.044 0.000 2.362 209 I HA 0.290 4.455 4.170 -0.008 0.000 0.289 209 I C -0.549 175.575 176.117 0.011 0.000 0.994 209 I CA -0.957 60.323 61.300 -0.033 0.000 1.158 209 I CB 1.978 39.971 38.000 -0.013 0.000 1.315 209 I HN 0.070 nan 8.210 nan 0.000 0.451 210 V N 4.989 124.936 119.914 0.054 0.000 2.513 210 V HA 0.268 4.383 4.120 -0.008 0.000 0.299 210 V C -0.119 176.085 176.094 0.185 0.000 1.035 210 V CA -0.739 61.649 62.300 0.146 0.000 0.889 210 V CB 2.018 33.995 31.823 0.258 0.000 0.988 210 V HN 0.671 nan 8.190 nan 0.000 0.440 211 D N 3.264 123.727 120.400 0.105 0.000 2.312 211 D HA 0.167 4.802 4.640 -0.008 0.000 0.252 211 D C 0.599 176.910 176.300 0.019 0.000 1.150 211 D CA -0.345 53.693 54.000 0.064 0.000 0.870 211 D CB 1.715 42.536 40.800 0.035 0.000 1.153 211 D HN 0.524 nan 8.370 nan 0.000 0.457 212 I N 1.085 121.641 120.570 -0.023 0.000 3.860 212 I HA 0.191 4.357 4.170 -0.008 0.000 0.319 212 I C 0.700 176.765 176.117 -0.086 0.000 1.279 212 I CA -0.413 60.813 61.300 -0.124 0.000 1.220 212 I CB -0.440 37.420 38.000 -0.233 0.000 1.027 212 I HN 0.072 nan 8.210 nan 0.000 0.428 213 K N 3.497 123.872 120.400 -0.041 0.000 2.473 213 K HA -0.029 4.286 4.320 -0.008 0.000 0.277 213 K C 0.129 176.692 176.600 -0.062 0.000 1.052 213 K CA 0.701 56.962 56.287 -0.042 0.000 1.114 213 K CB -0.244 32.243 32.500 -0.021 0.000 0.869 213 K HN 0.348 nan 8.250 nan 0.000 0.481 214 N N 0.588 119.240 118.700 -0.081 0.000 2.776 214 N HA -0.169 4.566 4.740 -0.008 0.000 0.250 214 N C -0.237 175.211 175.510 -0.103 0.000 1.112 214 N CA 1.592 54.589 53.050 -0.088 0.000 0.733 214 N CB -1.528 36.921 38.487 -0.063 0.000 1.097 214 N HN 0.823 nan 8.380 nan 0.000 0.558 215 T N -4.067 110.406 114.554 -0.135 0.000 2.905 215 T HA 0.410 4.755 4.350 -0.008 0.000 0.283 215 T C 0.758 175.339 174.700 -0.198 0.000 1.031 215 T CA -0.575 61.437 62.100 -0.147 0.000 1.002 215 T CB 1.747 70.517 68.868 -0.163 0.000 1.200 215 T HN -0.207 nan 8.240 nan 0.000 0.560 216 D N 0.011 120.301 120.400 -0.183 0.000 2.384 216 D HA 0.038 4.674 4.640 -0.008 0.000 0.222 216 D C 1.326 177.431 176.300 -0.325 0.000 0.976 216 D CA 0.672 54.539 54.000 -0.220 0.000 0.915 216 D CB -0.085 40.640 40.800 -0.126 0.000 0.896 216 D HN 0.441 nan 8.370 nan 0.000 0.523 217 L N 0.181 121.237 121.223 -0.278 0.000 2.700 217 L HA 0.122 4.457 4.340 -0.008 0.000 0.234 217 L C 0.450 177.195 176.870 -0.208 0.000 1.156 217 L CA -0.250 54.482 54.840 -0.179 0.000 0.946 217 L CB 0.366 42.330 42.059 -0.158 0.000 1.216 217 L HN -0.230 nan 8.230 nan 0.000 0.493 218 D N -0.006 120.167 120.400 -0.378 0.000 2.339 218 D HA 0.097 4.732 4.640 -0.008 0.000 0.241 218 D C 0.066 176.093 176.300 -0.456 0.000 1.183 218 D CA -0.121 53.724 54.000 -0.259 0.000 0.859 218 D CB 0.685 41.371 40.800 -0.191 0.000 1.067 218 D HN -0.002 nan 8.370 nan 0.000 0.484 219 F N 2.239 122.134 119.950 -0.092 0.000 2.668 219 F HA 0.311 4.833 4.527 -0.008 0.000 0.301 219 F C 2.071 177.819 175.800 -0.087 0.000 1.106 219 F CA -0.483 57.450 58.000 -0.110 0.000 1.289 219 F CB 0.308 39.211 39.000 -0.162 0.000 1.006 219 F HN 0.251 nan 8.300 nan 0.000 0.535 220 R N -0.080 120.443 120.500 0.039 0.000 2.211 220 R HA -0.135 4.200 4.340 -0.008 0.000 0.240 220 R C 0.322 176.624 176.300 0.003 0.000 1.144 220 R CA 1.027 57.139 56.100 0.020 0.000 0.992 220 R CB -0.094 30.207 30.300 0.002 0.000 0.869 220 R HN 0.176 nan 8.270 nan 0.000 0.462 221 Q N 0.053 119.845 119.800 -0.014 0.000 2.331 221 Q HA 0.126 4.462 4.340 -0.008 0.000 0.267 221 Q C -1.390 174.613 176.000 0.005 0.000 1.006 221 Q CA -0.365 55.426 55.803 -0.019 0.000 0.818 221 Q CB 1.869 30.581 28.738 -0.044 0.000 1.276 221 Q HN 0.043 nan 8.270 nan 0.000 0.450 222 E N 3.026 123.237 120.200 0.019 0.000 2.708 222 E HA -0.069 4.277 4.350 -0.008 0.000 0.260 222 E C -0.828 175.802 176.600 0.050 0.000 0.937 222 E CA 0.525 56.954 56.400 0.049 0.000 0.953 222 E CB 0.419 30.128 29.700 0.014 0.000 0.915 222 E HN 0.494 nan 8.360 nan 0.000 0.487 223 K N 3.184 123.660 120.400 0.127 0.000 2.556 223 K HA 0.264 4.579 4.320 -0.008 0.000 0.274 223 K C -0.967 175.726 176.600 0.154 0.000 0.966 223 K CA -0.982 55.357 56.287 0.087 0.000 0.865 223 K CB 1.184 33.648 32.500 -0.059 0.000 1.444 223 K HN 0.471 nan 8.250 nan 0.000 0.433 224 Q N 1.387 121.240 119.800 0.089 0.000 2.299 224 Q HA 0.191 4.527 4.340 -0.008 0.000 0.246 224 Q C 0.920 176.976 176.000 0.093 0.000 0.935 224 Q CA -0.242 55.613 55.803 0.087 0.000 0.887 224 Q CB 1.254 30.030 28.738 0.063 0.000 1.223 224 Q HN 0.596 nan 8.270 nan 0.000 0.439 225 L N 1.267 122.498 121.223 0.014 0.000 2.127 225 L HA -0.266 4.070 4.340 -0.008 0.000 0.211 225 L C 2.350 179.096 176.870 -0.208 0.000 1.089 225 L CA 1.412 56.120 54.840 -0.220 0.000 0.757 225 L CB -0.443 41.377 42.059 -0.398 0.000 0.899 225 L HN 0.743 nan 8.230 nan 0.000 0.434 226 S N -0.597 115.145 115.700 0.070 0.000 2.402 226 S HA -0.249 4.216 4.470 -0.008 0.000 0.233 226 S C 1.630 176.306 174.600 0.126 0.000 1.030 226 S CA 1.588 59.908 58.200 0.200 0.000 1.003 226 S CB -0.759 62.539 63.200 0.162 0.000 0.813 226 S HN 0.511 nan 8.310 nan 0.000 0.477 227 N N 2.326 121.051 118.700 0.042 0.000 2.013 227 N HA -0.134 4.602 4.740 -0.008 0.000 0.195 227 N C 2.154 177.666 175.510 0.005 0.000 1.051 227 N CA 1.555 54.608 53.050 0.006 0.000 0.851 227 N CB -0.545 37.904 38.487 -0.063 0.000 1.044 227 N HN 0.579 nan 8.380 nan 0.000 0.422 228 A N 1.058 123.857 122.820 -0.034 0.000 1.940 228 A HA -0.124 4.192 4.320 -0.008 0.000 0.219 228 A C 1.977 179.601 177.584 0.067 0.000 1.176 228 A CA 1.218 53.240 52.037 -0.025 0.000 0.631 228 A CB -1.041 17.965 19.000 0.010 0.000 0.814 228 A HN 0.332 nan 8.150 nan 0.000 0.446 229 F N -0.046 119.938 119.950 0.056 0.000 2.293 229 F HA -0.124 4.399 4.527 -0.008 0.000 0.300 229 F C 1.815 177.672 175.800 0.095 0.000 1.086 229 F CA 0.604 58.643 58.000 0.065 0.000 1.375 229 F CB 0.011 39.047 39.000 0.059 0.000 1.045 229 F HN 0.270 nan 8.300 nan 0.000 0.516 230 N N -0.218 118.632 118.700 0.249 0.000 2.280 230 N HA -0.013 4.722 4.740 -0.008 0.000 0.192 230 N C 0.568 176.144 175.510 0.110 0.000 1.109 230 N CA 0.104 53.250 53.050 0.160 0.000 0.855 230 N CB 0.260 38.819 38.487 0.119 0.000 0.974 230 N HN -0.023 nan 8.380 nan 0.000 0.482 231 S N 1.739 117.503 115.700 0.106 0.000 2.576 231 S HA 0.006 4.471 4.470 -0.008 0.000 0.272 231 S C 1.056 175.700 174.600 0.074 0.000 1.352 231 S CA -0.209 58.031 58.200 0.066 0.000 1.021 231 S CB 0.402 63.631 63.200 0.048 0.000 0.887 231 S HN 0.462 nan 8.310 nan 0.000 0.542 232 N N 2.399 121.129 118.700 0.049 0.000 2.187 232 N HA 0.156 4.892 4.740 -0.008 0.000 0.212 232 N C -0.269 175.269 175.510 0.047 0.000 1.152 232 N CA -0.140 52.940 53.050 0.050 0.000 0.872 232 N CB -0.330 38.180 38.487 0.038 0.000 1.025 232 N HN 0.494 nan 8.380 nan 0.000 0.514 233 M N 1.115 120.740 119.600 0.041 0.000 2.260 233 M HA -0.034 4.442 4.480 -0.008 0.000 0.348 233 M C 1.654 177.998 176.300 0.074 0.000 1.342 233 M CA 0.262 55.586 55.300 0.040 0.000 1.040 233 M CB 0.856 33.463 32.600 0.011 0.000 1.810 233 M HN 0.268 nan 8.290 nan 0.000 0.453 234 E N 2.760 123.006 120.200 0.075 0.000 2.130 234 E HA -0.267 4.078 4.350 -0.008 0.000 0.196 234 E C 1.246 177.922 176.600 0.126 0.000 0.998 234 E CA 1.635 58.088 56.400 0.089 0.000 0.806 234 E CB 0.161 29.907 29.700 0.075 0.000 0.738 234 E HN 0.703 nan 8.360 nan 0.000 0.459 235 Q N 0.177 120.071 119.800 0.157 0.000 2.124 235 Q HA -0.084 4.252 4.340 -0.008 0.000 0.202 235 Q C 2.381 178.537 176.000 0.260 0.000 0.977 235 Q CA 1.079 57.025 55.803 0.237 0.000 0.850 235 Q CB -0.158 28.772 28.738 0.320 0.000 0.901 235 Q HN 0.269 nan 8.270 nan 0.000 0.429 236 V N 0.603 120.628 119.914 0.185 0.000 2.488 236 V HA -0.201 3.914 4.120 -0.008 0.000 0.246 236 V C 2.256 178.476 176.094 0.210 0.000 1.046 236 V CA 1.406 63.831 62.300 0.208 0.000 1.053 236 V CB -0.336 31.583 31.823 0.161 0.000 0.679 236 V HN 0.341 nan 8.190 nan 0.000 0.458 237 Q N -0.759 119.139 119.800 0.163 0.000 2.172 237 Q HA -0.168 4.167 4.340 -0.008 0.000 0.200 237 Q C 2.211 178.294 176.000 0.138 0.000 0.964 237 Q CA 1.360 57.246 55.803 0.139 0.000 0.855 237 Q CB -0.151 28.649 28.738 0.102 0.000 0.918 237 Q HN 0.560 nan 8.270 nan 0.000 0.444 238 L N 0.056 121.369 121.223 0.150 0.000 2.046 238 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 238 L C 1.956 178.910 176.870 0.140 0.000 1.077 238 L CA 1.583 56.503 54.840 0.133 0.000 0.747 238 L CB -0.172 41.967 42.059 0.134 0.000 0.896 238 L HN 0.183 nan 8.230 nan 0.000 0.432 239 V N -4.792 115.237 119.914 0.191 0.000 3.565 239 V HA 0.230 4.345 4.120 -0.008 0.000 0.260 239 V C 0.724 176.955 176.094 0.228 0.000 1.231 239 V CA 0.138 62.555 62.300 0.195 0.000 1.100 239 V CB -0.548 31.402 31.823 0.211 0.000 0.807 239 V HN 0.492 nan 8.190 nan 0.000 0.454 240 K N 0.777 121.324 120.400 0.244 0.000 3.224 240 K HA -0.068 4.247 4.320 -0.008 0.000 0.270 240 K C 0.468 177.307 176.600 0.398 0.000 1.165 240 K CA 0.410 56.871 56.287 0.289 0.000 0.801 240 K CB -2.128 30.523 32.500 0.252 0.000 1.286 240 K HN 1.288 nan 8.250 nan 0.000 0.500 241 G N -0.230 108.789 108.800 0.366 0.000 2.286 241 G HA2 0.143 4.098 3.960 -0.008 0.000 0.118 241 G HA3 0.143 4.098 3.960 -0.008 0.000 0.118 241 G C -1.299 173.811 174.900 0.351 0.000 1.267 241 G CA -0.511 44.824 45.100 0.391 0.000 1.171 241 G HN 0.123 nan 8.290 nan 0.000 0.465 242 I N 1.059 121.807 120.570 0.296 0.000 2.608 242 I HA 0.616 4.782 4.170 -0.008 0.000 0.295 242 I C -0.310 176.050 176.117 0.404 0.000 1.049 242 I CA -0.618 60.909 61.300 0.379 0.000 1.063 242 I CB 2.340 40.483 38.000 0.238 0.000 1.248 242 I HN 0.607 nan 8.210 nan 0.000 0.424 243 N N 3.644 122.673 118.700 0.548 0.000 2.805 243 N HA 0.320 5.055 4.740 -0.008 0.000 0.216 243 N C -1.547 173.884 175.510 -0.133 0.000 1.447 243 N CA -0.459 52.749 53.050 0.264 0.000 0.785 243 N CB 0.309 38.916 38.487 0.199 0.000 1.458 243 N HN 0.695 nan 8.380 nan 0.000 0.547 244 H N -0.812 118.391 119.070 0.221 0.000 3.037 244 H HA 0.454 5.005 4.556 -0.007 0.000 0.355 244 H C -2.830 172.585 175.328 0.145 0.000 1.263 244 H CA -1.332 54.782 56.048 0.109 0.000 1.129 244 H CB 1.839 31.658 29.762 0.095 0.000 1.861 244 H HN 0.140 nan 8.280 nan 0.000 0.546 245 P HA 0.221 nan 4.420 nan 0.000 0.292 245 P C -1.070 176.210 177.300 -0.033 0.000 1.287 245 P CA -0.223 62.940 63.100 0.104 0.000 0.800 245 P CB 0.465 32.172 31.700 0.011 0.000 0.945 246 F N 2.198 122.246 119.950 0.162 0.000 2.458 246 F HA 0.390 4.912 4.527 -0.007 0.000 0.336 246 F C 0.414 176.285 175.800 0.118 0.000 1.114 246 F CA -0.720 57.385 58.000 0.175 0.000 0.987 246 F CB 1.184 40.271 39.000 0.145 0.000 1.130 246 F HN -0.007 nan 8.300 nan 0.000 0.458 247 L N 5.033 126.392 121.223 0.226 0.000 2.265 247 L HA 0.374 4.709 4.340 -0.008 0.000 0.288 247 L C -0.328 176.634 176.870 0.153 0.000 1.058 247 L CA -0.595 54.337 54.840 0.153 0.000 0.809 247 L CB 0.496 42.611 42.059 0.092 0.000 1.179 247 L HN 0.442 nan 8.230 nan 0.000 0.429 248 L N 3.072 124.368 121.223 0.121 0.000 2.453 248 L HA 0.044 4.379 4.340 -0.008 0.000 0.272 248 L C 1.012 177.924 176.870 0.069 0.000 1.182 248 L CA -0.273 54.621 54.840 0.090 0.000 0.858 248 L CB 0.519 42.615 42.059 0.062 0.000 1.120 248 L HN 0.619 nan 8.230 nan 0.000 0.474 249 D N 0.980 121.415 120.400 0.059 0.000 2.103 249 D HA -0.066 4.569 4.640 -0.008 0.000 0.199 249 D C 0.415 176.735 176.300 0.033 0.000 0.978 249 D CA 1.468 55.495 54.000 0.045 0.000 0.829 249 D CB 0.216 41.039 40.800 0.039 0.000 0.981 249 D HN 0.557 nan 8.370 nan 0.000 0.464 250 Q N 0.321 120.137 119.800 0.028 0.000 2.331 250 Q HA 0.463 4.798 4.340 -0.008 0.000 0.267 250 Q C -0.563 175.452 176.000 0.024 0.000 1.006 250 Q CA -0.380 55.437 55.803 0.023 0.000 0.818 250 Q CB 2.695 31.444 28.738 0.019 0.000 1.276 250 Q HN 0.043 nan 8.270 nan 0.000 0.450 251 L N 1.368 122.606 121.223 0.025 0.000 2.399 251 L HA 0.841 5.176 4.340 -0.008 0.000 0.266 251 L C 0.530 177.417 176.870 0.027 0.000 1.114 251 L CA -0.507 54.349 54.840 0.026 0.000 0.804 251 L CB 0.895 42.968 42.059 0.023 0.000 1.146 251 L HN 0.847 nan 8.230 nan 0.000 0.451 252 G N 1.218 110.036 108.800 0.032 0.000 2.397 252 G HA2 -0.004 3.951 3.960 -0.008 0.000 0.453 252 G HA3 -0.004 3.951 3.960 -0.008 0.000 0.453 252 G C -0.500 174.437 174.900 0.062 0.000 1.579 252 G CA -0.853 44.269 45.100 0.037 0.000 0.906 252 G HN 0.428 nan 8.290 nan 0.000 0.675 253 L N 1.165 122.421 121.223 0.054 0.000 2.456 253 L HA 0.113 4.449 4.340 -0.008 0.000 0.224 253 L C 2.334 179.272 176.870 0.114 0.000 1.148 253 L CA 2.574 57.460 54.840 0.076 0.000 0.825 253 L CB -0.216 41.853 42.059 0.017 0.000 0.937 253 L HN 0.743 nan 8.230 nan 0.000 0.450 254 D N -1.688 118.769 120.400 0.095 0.000 2.333 254 D HA -0.088 4.547 4.640 -0.008 0.000 0.208 254 D C 0.984 177.426 176.300 0.236 0.000 0.984 254 D CA 0.298 54.354 54.000 0.092 0.000 0.873 254 D CB -0.199 40.623 40.800 0.037 0.000 0.935 254 D HN 0.149 nan 8.370 nan 0.000 0.521 255 K N 1.277 121.821 120.400 0.240 0.000 2.201 255 K HA 0.066 4.381 4.320 -0.008 0.000 0.278 255 K C -0.373 176.265 176.600 0.065 0.000 1.027 255 K CA -0.421 55.969 56.287 0.173 0.000 0.909 255 K CB 1.155 33.694 32.500 0.064 0.000 1.062 255 K HN 0.045 nan 8.250 nan 0.000 0.465 256 E N 4.594 124.725 120.200 -0.116 0.000 2.104 256 E HA -0.042 4.304 4.350 -0.008 0.000 0.278 256 E C 0.345 176.690 176.600 -0.424 0.000 1.127 256 E CA -0.144 55.834 56.400 -0.704 0.000 0.897 256 E CB 0.720 30.128 29.700 -0.488 0.000 1.043 256 E HN 0.485 nan 8.360 nan 0.000 0.410 257 Q N 2.465 121.990 119.800 -0.458 0.000 2.187 257 Q HA 0.066 4.401 4.340 -0.008 0.000 0.199 257 Q C 0.227 176.091 176.000 -0.227 0.000 0.957 257 Q CA 1.036 56.692 55.803 -0.244 0.000 0.857 257 Q CB 0.450 29.088 28.738 -0.167 0.000 0.929 257 Q HN 0.566 nan 8.270 nan 0.000 0.453 258 A N 0.184 122.801 122.820 -0.339 0.000 2.609 258 A HA 0.729 5.045 4.320 -0.008 0.000 0.291 258 A C -1.227 176.139 177.584 -0.363 0.000 1.096 258 A CA -0.683 51.175 52.037 -0.300 0.000 0.684 258 A CB 1.969 20.788 19.000 -0.302 0.000 1.282 258 A HN 0.071 nan 8.150 nan 0.000 0.412 259 R N 0.885 121.218 120.500 -0.279 0.000 2.508 259 R HA 0.495 4.830 4.340 -0.008 0.000 0.283 259 R C -2.455 173.739 176.300 -0.177 0.000 1.120 259 R CA -0.610 55.344 56.100 -0.242 0.000 0.958 259 R CB 1.393 31.588 30.300 -0.176 0.000 1.215 259 R HN 0.715 nan 8.270 nan 0.000 0.427 260 L N 3.477 124.584 121.223 -0.194 0.000 2.287 260 L HA 0.532 4.867 4.340 -0.008 0.000 0.287 260 L C -1.124 175.712 176.870 -0.057 0.000 1.022 260 L CA 0.284 55.076 54.840 -0.080 0.000 0.814 260 L CB 1.946 43.959 42.059 -0.078 0.000 1.217 260 L HN 0.597 nan 8.230 nan 0.000 0.420 261 T N 5.757 120.298 114.554 -0.022 0.000 2.861 261 T HA 0.666 5.012 4.350 -0.008 0.000 0.287 261 T C -1.435 173.208 174.700 -0.095 0.000 1.003 261 T CA -0.337 61.732 62.100 -0.052 0.000 0.977 261 T CB 1.577 70.416 68.868 -0.049 0.000 0.996 261 T HN 0.475 nan 8.240 nan 0.000 0.448 262 L N 4.038 125.167 121.223 -0.157 0.000 2.568 262 L HA 0.442 4.778 4.340 -0.008 0.000 0.262 262 L C -0.466 176.313 176.870 -0.152 0.000 0.980 262 L CA 0.162 54.855 54.840 -0.245 0.000 0.882 262 L CB 0.300 42.042 42.059 -0.528 0.000 1.198 262 L HN 0.711 nan 8.230 nan 0.000 0.425 263 D N 2.030 122.368 120.400 -0.103 0.000 3.935 263 D HA -0.289 4.346 4.640 -0.008 0.000 0.149 263 D C 0.243 176.510 176.300 -0.055 0.000 0.932 263 D CA 1.864 55.822 54.000 -0.070 0.000 1.083 263 D CB -0.374 40.387 40.800 -0.066 0.000 0.549 263 D HN 0.787 nan 8.370 nan 0.000 0.577 264 D N 0.024 120.396 120.400 -0.047 0.000 2.339 264 D HA 0.178 4.814 4.640 -0.008 0.000 0.217 264 D C 0.015 176.297 176.300 -0.029 0.000 1.050 264 D CA 0.304 54.285 54.000 -0.032 0.000 0.856 264 D CB -0.015 40.771 40.800 -0.023 0.000 0.922 264 D HN 0.126 nan 8.370 nan 0.000 0.518 265 T N 0.510 115.035 114.554 -0.049 0.000 2.758 265 T HA 0.548 4.893 4.350 -0.008 0.000 0.285 265 T C -0.293 174.376 174.700 -0.051 0.000 0.981 265 T CA -0.781 61.288 62.100 -0.051 0.000 0.965 265 T CB 1.293 70.115 68.868 -0.078 0.000 0.927 265 T HN 0.190 nan 8.240 nan 0.000 0.448 266 S N 3.262 118.954 115.700 -0.014 0.000 2.549 266 S HA 0.778 5.244 4.470 -0.008 0.000 0.280 266 S C -1.108 173.507 174.600 0.025 0.000 1.109 266 S CA -0.980 57.213 58.200 -0.013 0.000 0.905 266 S CB 1.203 64.393 63.200 -0.017 0.000 1.081 266 S HN 0.400 nan 8.310 nan 0.000 0.477 267 I N 2.603 123.137 120.570 -0.061 0.000 2.406 267 I HA 0.475 4.640 4.170 -0.008 0.000 0.290 267 I C -0.068 175.993 176.117 -0.094 0.000 0.999 267 I CA -0.515 60.738 61.300 -0.078 0.000 1.124 267 I CB 1.363 39.147 38.000 -0.361 0.000 1.289 267 I HN 0.750 nan 8.210 nan 0.000 0.441 268 S N 4.986 120.723 115.700 0.061 0.000 2.509 268 S HA 0.747 5.212 4.470 -0.008 0.000 0.297 268 S C -0.170 174.330 174.600 -0.166 0.000 1.118 268 S CA -0.650 57.501 58.200 -0.082 0.000 1.074 268 S CB 2.471 65.732 63.200 0.101 0.000 1.038 268 S HN 0.316 nan 8.310 nan 0.000 0.498 269 V N 3.224 122.843 119.914 -0.491 0.000 2.495 269 V HA 0.613 4.729 4.120 -0.008 0.000 0.298 269 V C -1.217 174.463 176.094 -0.690 0.000 1.031 269 V CA -0.579 61.434 62.300 -0.479 0.000 0.871 269 V CB 0.923 32.440 31.823 -0.510 0.000 0.988 269 V HN 0.796 nan 8.190 nan 0.000 0.432 270 F N 1.879 121.683 119.950 -0.243 0.000 2.565 270 F HA 0.795 5.318 4.527 -0.008 0.000 0.313 270 F C 0.225 175.919 175.800 -0.177 0.000 1.091 270 F CA -0.427 57.477 58.000 -0.160 0.000 0.915 270 F CB 2.494 41.427 39.000 -0.113 0.000 1.208 270 F HN 0.513 nan 8.300 nan 0.000 0.453 271 T N -0.322 114.274 114.554 0.070 0.000 2.769 271 T HA 0.297 4.642 4.350 -0.008 0.000 0.306 271 T C -0.906 173.816 174.700 0.036 0.000 1.400 271 T CA -0.642 61.471 62.100 0.021 0.000 1.007 271 T CB 1.392 70.247 68.868 -0.021 0.000 1.392 271 T HN 0.672 nan 8.240 nan 0.000 0.500 272 D N 0.795 121.210 120.400 0.025 0.000 2.363 272 D HA 0.163 4.799 4.640 -0.008 0.000 0.214 272 D C 0.312 176.617 176.300 0.009 0.000 1.093 272 D CA -0.135 53.876 54.000 0.018 0.000 0.837 272 D CB 0.272 41.079 40.800 0.011 0.000 0.948 272 D HN 0.299 nan 8.370 nan 0.000 0.507 273 Q N 0.839 120.645 119.800 0.011 0.000 2.260 273 Q HA 0.260 4.595 4.340 -0.008 0.000 0.238 273 Q C -1.710 174.305 176.000 0.026 0.000 0.948 273 Q CA -1.594 54.217 55.803 0.013 0.000 0.895 273 Q CB 1.344 30.087 28.738 0.009 0.000 1.218 273 Q HN 0.053 nan 8.270 nan 0.000 0.470 274 P HA 0.016 nan 4.420 nan 0.000 0.252 274 P C -0.045 177.291 177.300 0.060 0.000 1.218 274 P CA 0.524 63.649 63.100 0.041 0.000 0.807 274 P CB 0.671 32.393 31.700 0.037 0.000 1.072 275 S N -0.648 115.092 115.700 0.065 0.000 2.579 275 S HA 0.659 5.125 4.470 -0.008 0.000 0.272 275 S C -1.272 173.395 174.600 0.112 0.000 1.141 275 S CA -0.827 57.432 58.200 0.098 0.000 0.843 275 S CB 1.316 64.569 63.200 0.089 0.000 1.122 275 S HN -0.133 nan 8.310 nan 0.000 0.468 276 I N 2.220 122.894 120.570 0.172 0.000 2.439 276 I HA 0.372 4.538 4.170 -0.008 0.000 0.285 276 I C -0.976 175.285 176.117 0.240 0.000 1.021 276 I CA -1.041 60.375 61.300 0.192 0.000 1.091 276 I CB 2.117 40.244 38.000 0.213 0.000 1.242 276 I HN 0.458 nan 8.210 nan 0.000 0.439 277 V N 7.504 127.515 119.914 0.161 0.000 2.408 277 V HA 0.329 4.444 4.120 -0.008 0.000 0.267 277 V C 0.252 176.407 176.094 0.103 0.000 1.047 277 V CA -0.088 62.302 62.300 0.150 0.000 0.937 277 V CB 1.117 32.977 31.823 0.061 0.000 0.999 277 V HN 0.463 nan 8.190 nan 0.000 0.472 278 I N 6.222 126.902 120.570 0.184 0.000 2.339 278 I HA 0.412 4.577 4.170 -0.008 0.000 0.290 278 I C -0.784 175.411 176.117 0.129 0.000 0.994 278 I CA -0.328 60.973 61.300 0.003 0.000 1.191 278 I CB 1.271 39.171 38.000 -0.167 0.000 1.343 278 I HN 0.527 nan 8.210 nan 0.000 0.458 279 F N 5.734 125.599 119.950 -0.142 0.000 2.477 279 F HA 0.351 4.874 4.527 -0.007 0.000 0.335 279 F C 0.705 176.477 175.800 -0.046 0.000 1.130 279 F CA -0.850 57.112 58.000 -0.064 0.000 0.948 279 F CB 1.697 40.660 39.000 -0.061 0.000 1.154 279 F HN 0.426 nan 8.300 nan 0.000 0.439 280 T N 3.226 117.427 114.554 -0.589 0.000 3.284 280 T HA 0.484 4.830 4.350 -0.008 0.000 0.249 280 T C 0.702 174.954 174.700 -0.747 0.000 0.944 280 T CA 0.022 61.808 62.100 -0.524 0.000 0.919 280 T CB -0.600 68.155 68.868 -0.189 0.000 1.089 280 T HN 1.643 nan 8.240 nan 0.000 0.576 281 A N 1.766 123.742 122.820 -1.406 0.000 2.466 281 A HA -0.171 4.144 4.320 -0.008 0.000 0.295 281 A C 0.649 177.689 177.584 -0.906 0.000 1.465 281 A CA 0.294 51.659 52.037 -1.120 0.000 0.744 281 A CB -2.322 16.497 19.000 -0.303 0.000 1.098 281 A HN 0.698 nan 8.150 nan 0.000 0.402 282 N N 0.319 118.450 118.700 -0.948 0.000 3.115 282 N HA 0.257 4.992 4.740 -0.008 0.000 0.305 282 N C 0.299 175.760 175.510 -0.082 0.000 1.305 282 N CA 0.227 53.035 53.050 -0.404 0.000 1.154 282 N CB -0.538 37.935 38.487 -0.022 0.000 1.454 282 N HN 0.681 nan 8.380 nan 0.000 0.551 283 F N 0.000 120.093 119.950 0.238 0.000 2.811 283 F HA 0.137 4.659 4.527 -0.008 0.000 0.301 283 F C 2.076 177.986 175.800 0.185 0.000 1.151 283 F CA -0.043 58.093 58.000 0.228 0.000 1.412 283 F CB -0.076 39.022 39.000 0.164 0.000 1.113 283 F HN 0.265 nan 8.300 nan 0.000 0.579 284 G N 0.993 110.032 108.800 0.398 0.000 2.596 284 G HA2 -0.408 3.547 3.960 -0.008 0.000 0.304 284 G HA3 -0.408 3.547 3.960 -0.008 0.000 0.304 284 G C 0.726 175.651 174.900 0.042 0.000 1.189 284 G CA 0.751 45.833 45.100 -0.030 0.000 0.986 284 G HN 0.265 nan 8.290 nan 0.000 0.548 285 D N 0.399 120.813 120.400 0.024 0.000 2.348 285 D HA 0.169 4.805 4.640 -0.008 0.000 0.211 285 D C 2.440 178.771 176.300 0.051 0.000 0.998 285 D CA 0.608 54.623 54.000 0.024 0.000 0.873 285 D CB 0.016 40.816 40.800 -0.001 0.000 0.925 285 D HN 0.352 nan 8.370 nan 0.000 0.524 286 L N 1.426 122.704 121.223 0.091 0.000 2.058 286 L HA -0.209 4.127 4.340 -0.008 0.000 0.226 286 L C 1.418 178.308 176.870 0.033 0.000 1.089 286 L CA 2.520 57.400 54.840 0.067 0.000 0.799 286 L CB -0.962 41.154 42.059 0.095 0.000 0.900 286 L HN 0.258 nan 8.230 nan 0.000 0.442 287 G N -0.562 108.270 108.800 0.054 0.000 2.272 287 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.280 287 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.280 287 G C 0.410 175.322 174.900 0.020 0.000 1.067 287 G CA 0.451 45.576 45.100 0.041 0.000 0.902 287 G HN 0.680 nan 8.290 nan 0.000 0.500 288 T N 0.260 114.821 114.554 0.012 0.000 2.946 288 T HA 0.334 4.680 4.350 -0.008 0.000 0.311 288 T C 1.045 175.765 174.700 0.034 0.000 1.063 288 T CA 0.206 62.290 62.100 -0.027 0.000 1.139 288 T CB 0.897 69.740 68.868 -0.041 0.000 0.994 288 T HN 0.345 nan 8.240 nan 0.000 0.547 289 L N 3.556 124.723 121.223 -0.092 0.000 2.264 289 L HA 0.382 4.718 4.340 -0.008 0.000 0.289 289 L C -0.935 175.837 176.870 -0.164 0.000 1.044 289 L CA -0.601 54.205 54.840 -0.057 0.000 0.807 289 L CB 0.450 42.452 42.059 -0.095 0.000 1.192 289 L HN 0.675 nan 8.230 nan 0.000 0.425 290 Y N 2.842 123.109 120.300 -0.054 0.000 2.338 290 Y HA 0.319 4.864 4.550 -0.008 0.000 0.328 290 Y C 0.108 175.887 175.900 -0.202 0.000 0.965 290 Y CA -0.774 57.193 58.100 -0.221 0.000 1.208 290 Y CB 0.647 38.921 38.460 -0.309 0.000 1.132 290 Y HN 0.516 nan 8.280 nan 0.000 0.469 291 H N 2.583 121.733 119.070 0.133 0.000 2.826 291 H HA -0.171 4.381 4.556 -0.008 0.000 0.306 291 H C 0.179 175.551 175.328 0.073 0.000 1.235 291 H CA 0.833 56.935 56.048 0.089 0.000 1.150 291 H CB -1.254 28.564 29.762 0.092 0.000 1.409 291 H HN 0.853 nan 8.280 nan 0.000 0.420 292 E N -2.221 118.037 120.200 0.098 0.000 3.496 292 E HA -0.183 4.163 4.350 -0.008 0.000 0.300 292 E C 0.076 176.722 176.600 0.076 0.000 0.877 292 E CA 0.994 57.432 56.400 0.063 0.000 1.050 292 E CB -0.668 29.069 29.700 0.062 0.000 1.532 292 E HN 0.563 nan 8.360 nan 0.000 0.447 293 K N 1.018 121.484 120.400 0.110 0.000 2.235 293 K HA 0.360 4.675 4.320 -0.008 0.000 0.266 293 K C 0.329 176.993 176.600 0.107 0.000 0.980 293 K CA -0.723 55.628 56.287 0.107 0.000 0.849 293 K CB 1.767 34.344 32.500 0.128 0.000 1.098 293 K HN -0.066 nan 8.250 nan 0.000 0.445 294 K N 2.534 122.979 120.400 0.074 0.000 2.416 294 K HA -0.042 4.273 4.320 -0.008 0.000 0.283 294 K C 0.074 176.725 176.600 0.086 0.000 1.037 294 K CA 0.080 56.408 56.287 0.069 0.000 0.995 294 K CB 0.542 33.066 32.500 0.041 0.000 0.938 294 K HN 0.418 nan 8.250 nan 0.000 0.475 295 Q N 3.277 123.147 119.800 0.118 0.000 2.352 295 Q HA 0.206 4.541 4.340 -0.008 0.000 0.260 295 Q C -0.599 175.447 176.000 0.078 0.000 0.976 295 Q CA -0.710 55.151 55.803 0.097 0.000 0.881 295 Q CB 0.973 29.792 28.738 0.134 0.000 1.235 295 Q HN 0.524 nan 8.270 nan 0.000 0.419 296 V N 1.426 121.373 119.914 0.055 0.000 2.850 296 V HA 0.347 4.462 4.120 -0.008 0.000 0.315 296 V C -0.387 175.749 176.094 0.070 0.000 1.064 296 V CA -0.911 61.424 62.300 0.058 0.000 0.979 296 V CB 1.368 33.210 31.823 0.031 0.000 1.039 296 V HN 0.947 nan 8.190 nan 0.000 0.452 297 H N 2.985 122.005 119.070 -0.084 0.000 3.125 297 H HA 0.181 4.732 4.556 -0.008 0.000 0.310 297 H C 0.728 175.899 175.328 -0.262 0.000 0.980 297 H CA 1.912 57.827 56.048 -0.222 0.000 1.422 297 H CB -0.609 28.915 29.762 -0.398 0.000 1.432 297 H HN 1.037 nan 8.280 nan 0.000 0.577 298 H N 0.562 119.291 119.070 -0.567 0.000 3.257 298 H HA -0.143 4.408 4.556 -0.008 0.000 0.222 298 H C 1.195 176.370 175.328 -0.256 0.000 1.143 298 H CA 0.180 55.909 56.048 -0.531 0.000 1.152 298 H CB -1.290 28.006 29.762 -0.776 0.000 1.188 298 H HN 0.805 nan 8.280 nan 0.000 0.315 299 G N 0.838 109.600 108.800 -0.063 0.000 3.374 299 G HA2 0.467 4.423 3.960 -0.008 0.000 0.252 299 G HA3 0.467 4.423 3.960 -0.008 0.000 0.252 299 G C 0.621 175.450 174.900 -0.119 0.000 1.326 299 G CA 0.594 45.654 45.100 -0.067 0.000 1.133 299 G HN 0.626 nan 8.290 nan 0.000 0.528 300 G N -0.747 107.990 108.800 -0.106 0.000 2.355 300 G HA2 0.452 4.408 3.960 -0.008 0.000 0.296 300 G HA3 0.452 4.408 3.960 -0.008 0.000 0.296 300 G C -1.895 173.010 174.900 0.007 0.000 1.507 300 G CA -0.690 44.384 45.100 -0.043 0.000 0.823 300 G HN 0.599 nan 8.290 nan 0.000 0.569 301 I N 0.665 121.304 120.570 0.115 0.000 2.722 301 I HA 0.689 4.855 4.170 -0.008 0.000 0.292 301 I C -0.059 176.034 176.117 -0.039 0.000 1.267 301 I CA -0.550 60.721 61.300 -0.047 0.000 1.036 301 I CB 2.357 40.232 38.000 -0.208 0.000 1.281 301 I HN 0.913 nan 8.210 nan 0.000 0.423 302 T N 2.671 117.080 114.554 -0.242 0.000 2.952 302 T HA 0.623 4.968 4.350 -0.008 0.000 0.286 302 T C -0.713 173.658 174.700 -0.549 0.000 1.024 302 T CA -0.405 61.526 62.100 -0.282 0.000 1.029 302 T CB 1.423 70.058 68.868 -0.387 0.000 1.094 302 T HN 0.343 nan 8.240 nan 0.000 0.515 303 F N 0.435 120.463 119.950 0.130 0.000 2.660 303 F HA 0.344 4.866 4.527 -0.008 0.000 0.352 303 F C 0.211 176.103 175.800 0.154 0.000 1.257 303 F CA -0.849 57.254 58.000 0.172 0.000 1.200 303 F CB 0.952 40.153 39.000 0.335 0.000 1.473 303 F HN 0.603 nan 8.300 nan 0.000 0.561 304 E N 1.753 122.029 120.200 0.128 0.000 2.003 304 E HA 0.229 4.574 4.350 -0.008 0.000 0.279 304 E C -0.666 175.996 176.600 0.104 0.000 1.132 304 E CA -0.339 56.104 56.400 0.072 0.000 0.888 304 E CB 0.512 30.171 29.700 -0.070 0.000 1.056 304 E HN 0.381 nan 8.360 nan 0.000 0.399 305 C N 4.423 123.795 119.300 0.120 0.000 2.415 305 C HA 0.310 4.765 4.460 -0.008 0.000 0.369 305 C C 0.304 175.303 174.990 0.014 0.000 1.279 305 C CA -0.311 58.750 59.018 0.071 0.000 1.886 305 C CB -1.183 26.585 27.740 0.046 0.000 2.468 305 C HN 0.836 nan 8.230 nan 0.000 0.553 306 Q N 1.381 121.190 119.800 0.015 0.000 2.975 306 Q HA 0.479 4.814 4.340 -0.008 0.000 0.324 306 Q C -1.827 174.181 176.000 0.014 0.000 0.830 306 Q CA -0.876 54.920 55.803 -0.013 0.000 0.818 306 Q CB 0.624 29.338 28.738 -0.039 0.000 1.440 306 Q HN 0.260 nan 8.270 nan 0.000 0.475 307 V N 1.749 121.672 119.914 0.014 0.000 2.614 307 V HA 0.223 4.338 4.120 -0.008 0.000 0.291 307 V C 0.432 176.535 176.094 0.015 0.000 1.049 307 V CA 0.074 62.389 62.300 0.024 0.000 1.038 307 V CB 1.337 33.180 31.823 0.034 0.000 0.980 307 V HN 0.721 nan 8.190 nan 0.000 0.481 308 S N 6.535 122.245 115.700 0.018 0.000 2.558 308 S HA 0.128 4.594 4.470 -0.008 0.000 0.291 308 S C -2.021 172.573 174.600 -0.009 0.000 1.306 308 S CA -0.746 57.458 58.200 0.006 0.000 1.056 308 S CB 0.444 63.644 63.200 0.000 0.000 0.836 308 S HN 0.637 nan 8.310 nan 0.000 0.504 309 P HA 0.340 nan 4.420 nan 0.000 0.274 309 P C 0.732 178.007 177.300 -0.042 0.000 1.237 309 P CA 0.356 63.435 63.100 -0.034 0.000 0.793 309 P CB 0.332 32.000 31.700 -0.054 0.000 0.977 310 G N 0.436 109.213 108.800 -0.039 0.000 2.176 310 G HA2 -0.281 3.675 3.960 -0.008 0.000 0.232 310 G HA3 -0.281 3.675 3.960 -0.008 0.000 0.232 310 G C 1.050 175.934 174.900 -0.028 0.000 0.986 310 G CA 0.462 45.537 45.100 -0.042 0.000 0.643 310 G HN 0.624 nan 8.290 nan 0.000 0.522 311 S N -0.062 115.629 115.700 -0.016 0.000 2.469 311 S HA 0.009 4.474 4.470 -0.008 0.000 0.238 311 S C 1.690 176.288 174.600 -0.003 0.000 0.998 311 S CA 1.759 59.956 58.200 -0.005 0.000 0.957 311 S CB -0.051 63.153 63.200 0.006 0.000 0.764 311 S HN 0.503 nan 8.310 nan 0.000 0.514 312 E N 1.162 121.359 120.200 -0.006 0.000 2.150 312 E HA -0.052 4.294 4.350 -0.008 0.000 0.193 312 E C 2.093 178.689 176.600 -0.007 0.000 0.985 312 E CA 1.233 57.631 56.400 -0.003 0.000 0.814 312 E CB -0.175 29.522 29.700 -0.005 0.000 0.752 312 E HN 0.554 nan 8.360 nan 0.000 0.466 313 Q N -0.747 119.044 119.800 -0.014 0.000 2.396 313 Q HA 0.293 4.628 4.340 -0.008 0.000 0.220 313 Q C 0.048 176.039 176.000 -0.016 0.000 0.900 313 Q CA 0.476 56.269 55.803 -0.017 0.000 0.925 313 Q CB 0.939 29.662 28.738 -0.025 0.000 1.065 313 Q HN 0.187 nan 8.270 nan 0.000 0.535 314 I N 1.473 122.032 120.570 -0.018 0.000 2.668 314 I HA 0.225 4.390 4.170 -0.008 0.000 0.276 314 I C -1.982 174.131 176.117 -0.008 0.000 1.139 314 I CA -1.812 59.478 61.300 -0.016 0.000 1.133 314 I CB 1.673 39.657 38.000 -0.027 0.000 1.327 314 I HN -0.105 nan 8.210 nan 0.000 0.520 315 P HA -0.170 nan 4.420 nan 0.000 0.218 315 P C 1.025 178.329 177.300 0.008 0.000 1.146 315 P CA 1.364 64.467 63.100 0.005 0.000 0.813 315 P CB 0.289 31.993 31.700 0.007 0.000 0.778 316 E N -0.399 119.804 120.200 0.004 0.000 2.204 316 E HA -0.114 4.231 4.350 -0.008 0.000 0.195 316 E C 1.966 178.572 176.600 0.009 0.000 0.990 316 E CA 0.695 57.099 56.400 0.007 0.000 0.821 316 E CB -0.947 28.756 29.700 0.005 0.000 0.750 316 E HN 0.261 nan 8.360 nan 0.000 0.477 317 L N -0.346 120.880 121.223 0.005 0.000 2.127 317 L HA -0.066 4.269 4.340 -0.008 0.000 0.211 317 L C 1.288 178.168 176.870 0.016 0.000 1.089 317 L CA 1.012 55.856 54.840 0.007 0.000 0.757 317 L CB -0.576 41.482 42.059 -0.002 0.000 0.899 317 L HN 0.333 nan 8.230 nan 0.000 0.434 318 G N -0.978 107.833 108.800 0.018 0.000 2.302 318 G HA2 0.030 3.986 3.960 -0.008 0.000 0.276 318 G HA3 0.030 3.986 3.960 -0.008 0.000 0.276 318 G C -2.088 172.829 174.900 0.029 0.000 1.316 318 G CA -0.378 44.737 45.100 0.026 0.000 0.988 318 G HN 0.025 nan 8.290 nan 0.000 0.479 319 D N -0.592 119.832 120.400 0.040 0.000 2.855 319 D HA 0.507 5.143 4.640 -0.008 0.000 0.241 319 D C 0.991 177.330 176.300 0.065 0.000 1.277 319 D CA -0.319 53.708 54.000 0.046 0.000 0.918 319 D CB 1.108 41.934 40.800 0.044 0.000 1.462 319 D HN 0.936 nan 8.370 nan 0.000 0.559 320 I N 1.312 121.920 120.570 0.064 0.000 3.806 320 I HA 0.270 4.435 4.170 -0.008 0.000 0.321 320 I C 0.480 176.659 176.117 0.104 0.000 1.315 320 I CA -0.539 60.812 61.300 0.086 0.000 1.148 320 I CB -0.153 37.882 38.000 0.058 0.000 1.028 320 I HN 0.206 nan 8.210 nan 0.000 0.415 321 S N 1.880 117.634 115.700 0.089 0.000 2.585 321 S HA 0.478 4.943 4.470 -0.008 0.000 0.273 321 S C -0.584 174.083 174.600 0.110 0.000 1.339 321 S CA -0.569 57.683 58.200 0.086 0.000 1.028 321 S CB 1.768 65.001 63.200 0.056 0.000 0.906 321 S HN 0.411 nan 8.310 nan 0.000 0.528 322 L N 2.514 123.793 121.223 0.093 0.000 2.406 322 L HA 0.577 4.913 4.340 -0.008 0.000 0.270 322 L C -0.991 175.903 176.870 0.039 0.000 0.982 322 L CA -0.471 54.421 54.840 0.087 0.000 0.843 322 L CB 1.468 43.577 42.059 0.084 0.000 1.225 322 L HN 0.622 nan 8.230 nan 0.000 0.412 323 K N 3.359 123.782 120.400 0.038 0.000 2.202 323 K HA 0.575 4.890 4.320 -0.008 0.000 0.264 323 K C 0.025 176.629 176.600 0.007 0.000 1.010 323 K CA -0.152 56.147 56.287 0.021 0.000 0.940 323 K CB 1.024 33.538 32.500 0.024 0.000 0.983 323 K HN 0.734 nan 8.250 nan 0.000 0.475 324 A N 0.825 123.645 122.820 0.000 0.000 2.567 324 A HA 0.364 4.680 4.320 -0.008 0.000 0.240 324 A C 1.363 178.945 177.584 -0.004 0.000 1.053 324 A CA 1.107 53.139 52.037 -0.008 0.000 0.755 324 A CB -0.881 18.116 19.000 -0.004 0.000 0.978 324 A HN 0.910 nan 8.150 nan 0.000 0.507 325 G N 1.376 110.169 108.800 -0.011 0.000 2.284 325 G HA2 -0.209 3.747 3.960 -0.008 0.000 0.247 325 G HA3 -0.209 3.747 3.960 -0.008 0.000 0.247 325 G C 0.172 175.072 174.900 0.000 0.000 1.012 325 G CA 0.377 45.474 45.100 -0.006 0.000 0.618 325 G HN 0.848 nan 8.290 nan 0.000 0.521 326 E N 0.968 121.172 120.200 0.006 0.000 2.360 326 E HA 0.325 4.670 4.350 -0.008 0.000 0.269 326 E C 0.204 176.819 176.600 0.025 0.000 1.022 326 E CA -0.157 56.255 56.400 0.021 0.000 0.887 326 E CB 1.264 30.986 29.700 0.036 0.000 0.990 326 E HN 0.422 nan 8.360 nan 0.000 0.426 327 K N 3.727 124.147 120.400 0.034 0.000 2.253 327 K HA 0.086 4.402 4.320 -0.008 0.000 0.277 327 K C -1.096 175.555 176.600 0.084 0.000 1.053 327 K CA -0.425 55.889 56.287 0.045 0.000 0.892 327 K CB 0.366 32.886 32.500 0.034 0.000 1.102 327 K HN 0.417 nan 8.250 nan 0.000 0.469 328 Y N 3.615 123.899 120.300 -0.026 0.000 2.319 328 Y HA 0.168 4.714 4.550 -0.007 0.000 0.328 328 Y C -0.619 175.307 175.900 0.043 0.000 1.133 328 Y CA 0.296 58.409 58.100 0.022 0.000 1.265 328 Y CB 0.912 39.389 38.460 0.029 0.000 1.218 328 Y HN 0.593 nan 8.280 nan 0.000 0.508 329 Q N 4.010 123.510 119.800 -0.499 0.000 2.379 329 Q HA 0.814 5.149 4.340 -0.008 0.000 0.278 329 Q C -1.740 173.974 176.000 -0.476 0.000 1.068 329 Q CA -1.295 54.330 55.803 -0.297 0.000 0.816 329 Q CB 2.452 31.176 28.738 -0.023 0.000 1.387 329 Q HN 0.825 nan 8.270 nan 0.000 0.413 330 A N 1.087 123.822 122.820 -0.142 0.000 2.589 330 A HA 0.861 5.177 4.320 -0.008 0.000 0.296 330 A C -1.226 176.542 177.584 0.307 0.000 1.062 330 A CA -0.475 51.564 52.037 0.004 0.000 0.686 330 A CB 2.223 21.173 19.000 -0.084 0.000 1.282 330 A HN 0.498 nan 8.150 nan 0.000 0.404 331 T N 1.257 115.947 114.554 0.227 0.000 2.993 331 T HA 0.747 5.093 4.350 -0.008 0.000 0.312 331 T C -0.879 173.887 174.700 0.110 0.000 1.115 331 T CA -0.308 61.936 62.100 0.240 0.000 1.027 331 T CB 1.921 70.888 68.868 0.166 0.000 1.116 331 T HN 0.745 nan 8.240 nan 0.000 0.464 332 T N 2.698 117.288 114.554 0.059 0.000 2.952 332 T HA 0.687 5.032 4.350 -0.008 0.000 0.305 332 T C -0.929 173.617 174.700 -0.256 0.000 1.064 332 T CA -0.503 61.534 62.100 -0.105 0.000 1.008 332 T CB 0.999 69.808 68.868 -0.099 0.000 1.078 332 T HN 0.460 nan 8.240 nan 0.000 0.459 333 I N 2.481 122.860 120.570 -0.318 0.000 2.545 333 I HA 0.466 4.632 4.170 -0.008 0.000 0.292 333 I C -1.447 174.476 176.117 -0.322 0.000 1.040 333 I CA -0.957 60.188 61.300 -0.258 0.000 1.068 333 I CB 2.001 39.977 38.000 -0.040 0.000 1.251 333 I HN 0.623 nan 8.210 nan 0.000 0.424 334 Y N 3.823 124.157 120.300 0.056 0.000 2.338 334 Y HA 0.444 4.989 4.550 -0.008 0.000 0.328 334 Y C 0.230 176.431 175.900 0.501 0.000 0.965 334 Y CA -0.567 57.706 58.100 0.287 0.000 1.208 334 Y CB 2.043 40.783 38.460 0.467 0.000 1.132 334 Y HN 0.402 nan 8.280 nan 0.000 0.469 335 S N 4.240 120.269 115.700 0.548 0.000 2.437 335 S HA 0.576 5.042 4.470 -0.008 0.000 0.305 335 S C -1.104 173.653 174.600 0.260 0.000 1.109 335 S CA -0.638 57.808 58.200 0.409 0.000 1.099 335 S CB 0.443 63.868 63.200 0.375 0.000 1.004 335 S HN 0.590 nan 8.310 nan 0.000 0.475 336 L N 6.552 127.877 121.223 0.170 0.000 2.307 336 L HA 0.653 4.988 4.340 -0.008 0.000 0.282 336 L C -0.922 175.766 176.870 -0.305 0.000 1.051 336 L CA 0.149 54.971 54.840 -0.031 0.000 0.804 336 L CB 0.871 42.889 42.059 -0.068 0.000 1.197 336 L HN 0.706 nan 8.230 nan 0.000 0.431 337 H N 2.548 121.643 119.070 0.041 0.000 2.894 337 H HA 0.457 5.009 4.556 -0.008 0.000 0.367 337 H C -1.073 174.251 175.328 -0.007 0.000 1.144 337 H CA -0.841 55.225 56.048 0.031 0.000 1.180 337 H CB 2.017 31.799 29.762 0.033 0.000 1.758 337 H HN 0.564 nan 8.280 nan 0.000 0.541 338 T N 2.394 117.017 114.554 0.116 0.000 2.809 338 T HA 0.198 4.544 4.350 -0.008 0.000 0.284 338 T C 0.274 175.000 174.700 0.043 0.000 0.992 338 T CA -0.949 61.181 62.100 0.048 0.000 0.957 338 T CB 1.928 70.807 68.868 0.018 0.000 0.942 338 T HN 0.497 nan 8.240 nan 0.000 0.439 339 K N 3.969 124.382 120.400 0.020 0.000 2.202 339 K HA 0.575 4.891 4.320 -0.008 0.000 0.264 339 K C -0.853 175.750 176.600 0.005 0.000 1.010 339 K CA -0.504 55.789 56.287 0.010 0.000 0.940 339 K CB 0.607 33.105 32.500 -0.004 0.000 0.983 339 K HN 0.488 nan 8.250 nan 0.000 0.475 340 L N 0.000 121.225 121.223 0.004 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.841 54.840 0.002 0.000 0.813 340 L CB 0.000 42.063 42.059 0.006 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502