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 2uwh_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FFGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPLGGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.645 174.700 -0.091 0.000 1.109 1 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 1 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 2 I N -0.143 120.366 120.570 -0.102 0.000 5.007 2 I HA 0.334 4.448 4.170 -0.093 0.000 0.323 2 I C -0.380 175.685 176.117 -0.087 0.000 1.195 2 I CA 0.767 62.021 61.300 -0.077 0.000 1.407 2 I CB 0.232 38.214 38.000 -0.029 0.000 1.544 2 I HN 0.558 nan 8.210 nan 0.000 0.505 3 K N 2.544 122.892 120.400 -0.088 0.000 7.566 3 K HA -0.183 4.081 4.320 -0.093 0.000 0.589 3 K C 1.044 177.701 176.600 0.095 0.000 2.590 3 K CA 1.089 57.353 56.287 -0.038 0.000 2.016 3 K CB 0.152 32.524 32.500 -0.214 0.000 2.024 3 K HN 0.466 nan 8.250 nan 0.000 0.274 4 E N 3.054 123.324 120.200 0.117 0.000 2.072 4 E HA -0.157 4.138 4.350 -0.093 0.000 0.190 4 E C 0.731 177.418 176.600 0.145 0.000 0.982 4 E CA 1.325 57.791 56.400 0.110 0.000 0.803 4 E CB -0.105 29.639 29.700 0.073 0.000 0.755 4 E HN 0.633 nan 8.360 nan 0.000 0.453 5 M N 1.205 120.926 119.600 0.202 0.000 4.021 5 M HA -0.081 4.343 4.480 -0.093 0.000 0.157 5 M C -2.700 173.655 176.300 0.091 0.000 1.527 5 M CA -0.094 55.286 55.300 0.133 0.000 1.089 5 M CB -0.871 31.783 32.600 0.091 0.000 1.344 5 M HN 0.007 nan 8.290 nan 0.000 0.224 6 P HA 0.218 nan 4.420 nan 0.000 0.267 6 P C -1.298 176.078 177.300 0.126 0.000 1.200 6 P CA 0.203 63.360 63.100 0.095 0.000 0.772 6 P CB 0.952 32.711 31.700 0.099 0.000 0.855 7 Q N 2.186 122.037 119.800 0.084 0.000 2.320 7 Q HA 0.446 4.730 4.340 -0.093 0.000 0.272 7 Q C -2.846 173.163 176.000 0.017 0.000 1.023 7 Q CA -1.821 54.037 55.803 0.092 0.000 0.855 7 Q CB 1.894 30.665 28.738 0.056 0.000 1.367 7 Q HN 0.209 nan 8.270 nan 0.000 0.406 8 P HA 0.078 nan 4.420 nan 0.000 0.272 8 P C -1.255 176.010 177.300 -0.059 0.000 1.240 8 P CA -0.340 62.737 63.100 -0.037 0.000 0.791 8 P CB 0.397 32.085 31.700 -0.019 0.000 0.978 9 K N -0.200 120.147 120.400 -0.087 0.000 2.518 9 K HA 0.174 4.438 4.320 -0.093 0.000 0.276 9 K C 0.029 176.434 176.600 -0.326 0.000 0.974 9 K CA -0.155 55.999 56.287 -0.221 0.000 0.986 9 K CB -0.455 31.864 32.500 -0.301 0.000 0.901 9 K HN 0.540 nan 8.250 nan 0.000 0.497 10 T N -1.011 113.303 114.554 -0.400 0.000 2.912 10 T HA 0.471 4.765 4.350 -0.093 0.000 0.280 10 T C -0.147 174.149 174.700 -0.674 0.000 0.989 10 T CA -0.807 61.098 62.100 -0.325 0.000 0.995 10 T CB 0.344 69.121 68.868 -0.152 0.000 1.077 10 T HN 0.535 nan 8.240 nan 0.000 0.531 11 F N 0.343 120.269 119.950 -0.041 0.000 2.619 11 F HA 0.545 5.015 4.527 -0.094 0.000 0.382 11 F C 1.440 177.228 175.800 -0.020 0.000 1.466 11 F CA -0.252 57.732 58.000 -0.026 0.000 1.137 11 F CB 0.307 39.294 39.000 -0.023 0.000 1.205 11 F HN 1.232 nan 8.300 nan 0.000 0.525 12 G N 1.707 110.541 108.800 0.057 0.000 2.583 12 G HA2 -0.407 3.497 3.960 -0.093 0.000 0.292 12 G HA3 -0.407 3.497 3.960 -0.093 0.000 0.292 12 G C 1.394 176.324 174.900 0.050 0.000 1.203 12 G CA 0.642 45.766 45.100 0.040 0.000 0.987 12 G HN 0.537 nan 8.290 nan 0.000 0.554 13 E N 0.598 120.827 120.200 0.048 0.000 2.219 13 E HA -0.078 4.216 4.350 -0.093 0.000 0.198 13 E C 2.402 179.032 176.600 0.050 0.000 0.998 13 E CA 1.654 58.079 56.400 0.041 0.000 0.818 13 E CB -0.204 29.518 29.700 0.037 0.000 0.741 13 E HN 0.547 nan 8.360 nan 0.000 0.477 14 L N 0.273 121.541 121.223 0.074 0.000 2.592 14 L HA 0.068 4.352 4.340 -0.093 0.000 0.227 14 L C 0.818 177.736 176.870 0.080 0.000 1.127 14 L CA -0.236 54.647 54.840 0.072 0.000 0.884 14 L CB -0.163 41.934 42.059 0.063 0.000 1.065 14 L HN 0.017 nan 8.230 nan 0.000 0.457 15 K N 0.340 120.787 120.400 0.078 0.000 1.691 15 K HA -0.373 3.892 4.320 -0.093 0.000 0.123 15 K C 0.648 177.293 176.600 0.075 0.000 1.045 15 K CA 2.449 58.755 56.287 0.032 0.000 0.330 15 K CB -1.166 31.314 32.500 -0.033 0.000 0.652 15 K HN 0.275 nan 8.250 nan 0.000 0.869 16 N N 1.049 119.677 118.700 -0.120 0.000 2.280 16 N HA 0.136 4.820 4.740 -0.093 0.000 0.192 16 N C 1.440 176.874 175.510 -0.126 0.000 1.109 16 N CA 0.011 52.919 53.050 -0.237 0.000 0.855 16 N CB 0.136 38.074 38.487 -0.915 0.000 0.974 16 N HN 0.218 nan 8.380 nan 0.000 0.482 17 L N 1.297 122.514 121.223 -0.011 0.000 2.046 17 L HA -0.041 4.243 4.340 -0.093 0.000 0.208 17 L C -0.931 175.941 176.870 0.004 0.000 1.077 17 L CA 1.767 56.654 54.840 0.078 0.000 0.747 17 L CB -0.586 41.512 42.059 0.065 0.000 0.896 17 L HN 0.083 nan 8.230 nan 0.000 0.432 18 P HA -0.165 nan 4.420 nan 0.000 0.219 18 P C 1.833 178.989 177.300 -0.239 0.000 1.146 18 P CA 1.247 64.135 63.100 -0.352 0.000 0.808 18 P CB 0.002 31.131 31.700 -0.952 0.000 0.779 19 L N -2.011 119.159 121.223 -0.088 0.000 2.456 19 L HA -0.048 4.236 4.340 -0.093 0.000 0.224 19 L C 0.923 177.851 176.870 0.096 0.000 1.148 19 L CA 0.651 55.524 54.840 0.054 0.000 0.825 19 L CB -0.240 41.919 42.059 0.166 0.000 0.937 19 L HN -0.019 nan 8.230 nan 0.000 0.450 20 L N -0.093 121.199 121.223 0.113 0.000 2.316 20 L HA 0.330 4.614 4.340 -0.093 0.000 0.280 20 L C -0.715 176.168 176.870 0.023 0.000 1.006 20 L CA -0.257 54.634 54.840 0.084 0.000 0.836 20 L CB 1.180 43.320 42.059 0.135 0.000 1.221 20 L HN -0.032 nan 8.230 nan 0.000 0.418 21 N N 1.640 120.337 118.700 -0.005 0.000 2.839 21 N HA 0.290 4.974 4.740 -0.093 0.000 0.230 21 N C -1.395 174.103 175.510 -0.020 0.000 1.388 21 N CA -0.109 52.929 53.050 -0.020 0.000 0.747 21 N CB 1.196 39.659 38.487 -0.040 0.000 1.411 21 N HN 0.437 nan 8.380 nan 0.000 0.556 22 T N 0.039 114.582 114.554 -0.017 0.000 3.087 22 T HA 0.127 4.421 4.350 -0.093 0.000 0.351 22 T C -0.238 174.448 174.700 -0.023 0.000 1.520 22 T CA -0.583 61.505 62.100 -0.020 0.000 1.111 22 T CB 0.598 69.455 68.868 -0.018 0.000 1.353 22 T HN 0.335 nan 8.240 nan 0.000 0.481 23 D N 2.850 123.235 120.400 -0.026 0.000 2.378 23 D HA -0.010 4.575 4.640 -0.093 0.000 0.222 23 D C 0.383 176.664 176.300 -0.032 0.000 0.980 23 D CA 0.529 54.512 54.000 -0.029 0.000 0.907 23 D CB 0.229 41.011 40.800 -0.030 0.000 0.899 23 D HN 0.550 nan 8.370 nan 0.000 0.527 24 K N 0.919 121.300 120.400 -0.031 0.000 3.022 24 K HA 0.198 4.463 4.320 -0.093 0.000 0.178 24 K C -1.998 174.586 176.600 -0.027 0.000 1.089 24 K CA -1.396 54.872 56.287 -0.031 0.000 0.916 24 K CB 2.028 34.505 32.500 -0.037 0.000 1.159 24 K HN -0.064 nan 8.250 nan 0.000 0.592 25 P HA -0.162 nan 4.420 nan 0.000 0.216 25 P C 1.372 178.630 177.300 -0.069 0.000 1.150 25 P CA 0.997 64.066 63.100 -0.052 0.000 0.837 25 P CB 0.249 31.915 31.700 -0.057 0.000 0.786 26 V N 0.361 120.251 119.914 -0.040 0.000 2.427 26 V HA -0.214 3.850 4.120 -0.093 0.000 0.248 26 V C 2.771 178.869 176.094 0.006 0.000 1.051 26 V CA 1.794 64.078 62.300 -0.027 0.000 1.048 26 V CB -1.426 30.415 31.823 0.030 0.000 0.666 26 V HN 0.129 nan 8.190 nan 0.000 0.456 27 Q N -0.265 119.555 119.800 0.033 0.000 2.172 27 Q HA -0.049 4.236 4.340 -0.093 0.000 0.200 27 Q C 2.412 178.425 176.000 0.021 0.000 0.964 27 Q CA 1.431 57.274 55.803 0.066 0.000 0.855 27 Q CB -0.343 28.430 28.738 0.058 0.000 0.918 27 Q HN 0.676 nan 8.270 nan 0.000 0.444 28 A N 0.761 123.573 122.820 -0.013 0.000 1.898 28 A HA -0.147 4.117 4.320 -0.093 0.000 0.216 28 A C 2.012 179.565 177.584 -0.052 0.000 1.181 28 A CA 1.031 53.052 52.037 -0.026 0.000 0.620 28 A CB -0.578 18.407 19.000 -0.025 0.000 0.819 28 A HN 0.282 nan 8.150 nan 0.000 0.442 29 L N -1.182 119.987 121.223 -0.091 0.000 2.056 29 L HA -0.194 4.090 4.340 -0.093 0.000 0.207 29 L C 2.884 179.729 176.870 -0.042 0.000 1.078 29 L CA 1.402 56.165 54.840 -0.128 0.000 0.749 29 L CB -0.513 41.344 42.059 -0.336 0.000 0.901 29 L HN 0.411 nan 8.230 nan 0.000 0.433 30 M N -0.320 119.267 119.600 -0.021 0.000 2.080 30 M HA -0.275 4.149 4.480 -0.093 0.000 0.260 30 M C 2.428 178.726 176.300 -0.003 0.000 1.068 30 M CA 1.821 57.127 55.300 0.011 0.000 1.109 30 M CB -0.449 32.177 32.600 0.043 0.000 1.342 30 M HN 0.154 nan 8.290 nan 0.000 0.405 31 K N 1.163 121.556 120.400 -0.013 0.000 2.009 31 K HA -0.183 4.081 4.320 -0.093 0.000 0.210 31 K C 1.687 178.236 176.600 -0.084 0.000 1.049 31 K CA 1.652 57.922 56.287 -0.029 0.000 0.929 31 K CB -0.250 32.239 32.500 -0.019 0.000 0.714 31 K HN 0.273 nan 8.250 nan 0.000 0.440 32 I N 1.091 121.572 120.570 -0.149 0.000 2.208 32 I HA -0.290 3.824 4.170 -0.093 0.000 0.245 32 I C 2.510 178.390 176.117 -0.395 0.000 1.097 32 I CA 1.235 62.336 61.300 -0.332 0.000 1.363 32 I CB -0.399 37.281 38.000 -0.534 0.000 1.051 32 I HN 0.288 nan 8.210 nan 0.000 0.413 33 A N 0.489 123.203 122.820 -0.176 0.000 1.908 33 A HA -0.284 3.980 4.320 -0.093 0.000 0.218 33 A C 1.916 179.507 177.584 0.012 0.000 1.181 33 A CA 2.381 54.457 52.037 0.066 0.000 0.627 33 A CB -0.747 18.378 19.000 0.209 0.000 0.818 33 A HN 0.355 nan 8.150 nan 0.000 0.445 34 D N -0.492 119.898 120.400 -0.016 0.000 2.123 34 D HA -0.118 4.466 4.640 -0.093 0.000 0.196 34 D C 2.055 178.339 176.300 -0.027 0.000 0.992 34 D CA 1.557 55.550 54.000 -0.011 0.000 0.833 34 D CB -0.149 40.644 40.800 -0.010 0.000 0.954 34 D HN 0.674 nan 8.370 nan 0.000 0.455 35 E N -0.376 119.783 120.200 -0.069 0.000 2.028 35 E HA -0.055 4.239 4.350 -0.093 0.000 0.190 35 E C 2.120 178.679 176.600 -0.069 0.000 0.984 35 E CA 0.625 56.980 56.400 -0.074 0.000 0.800 35 E CB 0.045 29.681 29.700 -0.106 0.000 0.758 35 E HN 0.288 nan 8.360 nan 0.000 0.448 36 L N -0.757 120.399 121.223 -0.110 0.000 2.298 36 L HA 0.210 4.494 4.340 -0.093 0.000 0.209 36 L C 1.275 178.171 176.870 0.043 0.000 1.084 36 L CA 0.496 55.301 54.840 -0.058 0.000 0.816 36 L CB 0.007 41.976 42.059 -0.150 0.000 0.967 36 L HN 0.271 nan 8.230 nan 0.000 0.460 37 G N 0.836 109.681 108.800 0.075 0.000 2.297 37 G HA2 -0.199 3.705 3.960 -0.093 0.000 0.209 37 G HA3 -0.199 3.705 3.960 -0.093 0.000 0.209 37 G C 0.355 175.338 174.900 0.138 0.000 1.267 37 G CA 0.029 45.188 45.100 0.098 0.000 1.127 37 G HN 0.299 nan 8.290 nan 0.000 0.498 38 E N -0.499 119.763 120.200 0.103 0.000 2.204 38 E HA 0.103 4.397 4.350 -0.093 0.000 0.195 38 E C 1.250 177.871 176.600 0.035 0.000 0.990 38 E CA 1.408 57.852 56.400 0.073 0.000 0.821 38 E CB 0.768 30.510 29.700 0.069 0.000 0.750 38 E HN 0.871 nan 8.360 nan 0.000 0.477 39 I N 0.092 120.684 120.570 0.038 0.000 2.692 39 I HA 0.422 4.536 4.170 -0.093 0.000 0.293 39 I C -1.794 174.359 176.117 0.059 0.000 1.200 39 I CA -1.336 59.911 61.300 -0.087 0.000 1.036 39 I CB 1.529 39.327 38.000 -0.338 0.000 1.258 39 I HN 0.068 nan 8.210 nan 0.000 0.421 40 F N 5.036 124.962 119.950 -0.040 0.000 2.631 40 F HA 0.566 5.038 4.527 -0.091 0.000 0.308 40 F C -1.458 174.382 175.800 0.068 0.000 1.097 40 F CA -1.033 56.973 58.000 0.009 0.000 0.952 40 F CB 1.168 40.199 39.000 0.050 0.000 1.307 40 F HN 0.381 nan 8.300 nan 0.000 0.450 41 K N 2.610 123.140 120.400 0.216 0.000 2.227 41 K HA 0.464 4.729 4.320 -0.093 0.000 0.280 41 K C -2.094 174.694 176.600 0.314 0.000 1.041 41 K CA -0.387 55.987 56.287 0.145 0.000 0.905 41 K CB 0.804 33.351 32.500 0.078 0.000 1.068 41 K HN 0.744 nan 8.250 nan 0.000 0.470 42 F N 3.476 123.522 119.950 0.161 0.000 2.426 42 F HA 0.309 4.779 4.527 -0.096 0.000 0.348 42 F C -0.605 175.273 175.800 0.130 0.000 1.124 42 F CA -0.432 57.707 58.000 0.232 0.000 1.008 42 F CB 1.467 40.705 39.000 0.398 0.000 1.139 42 F HN 0.581 nan 8.300 nan 0.000 0.452 43 E N 4.042 124.108 120.200 -0.223 0.000 2.183 43 E HA 0.751 5.045 4.350 -0.093 0.000 0.271 43 E C -1.219 175.302 176.600 -0.131 0.000 0.919 43 E CA -0.968 55.379 56.400 -0.088 0.000 0.781 43 E CB 1.929 31.585 29.700 -0.073 0.000 1.140 43 E HN 0.696 nan 8.360 nan 0.000 0.402 44 A N 3.614 126.467 122.820 0.055 0.000 2.479 44 A HA 0.677 4.941 4.320 -0.093 0.000 0.296 44 A C -2.635 174.986 177.584 0.061 0.000 1.121 44 A CA -1.834 50.254 52.037 0.086 0.000 0.743 44 A CB 0.988 20.108 19.000 0.201 0.000 1.323 44 A HN 0.372 nan 8.150 nan 0.000 0.415 45 P HA 0.217 nan 4.420 nan 0.000 0.256 45 P C 0.939 178.266 177.300 0.046 0.000 1.173 45 P CA 2.345 65.473 63.100 0.045 0.000 0.768 45 P CB 0.249 31.976 31.700 0.046 0.000 0.758 46 G N 2.719 111.540 108.800 0.035 0.000 2.168 46 G HA2 -0.267 3.637 3.960 -0.093 0.000 0.263 46 G HA3 -0.267 3.637 3.960 -0.093 0.000 0.263 46 G C 0.001 174.917 174.900 0.027 0.000 0.977 46 G CA 0.251 45.368 45.100 0.028 0.000 0.659 46 G HN 0.809 nan 8.290 nan 0.000 0.533 47 R N -1.999 118.524 120.500 0.038 0.000 2.604 47 R HA 0.757 5.041 4.340 -0.093 0.000 0.270 47 R C -1.658 174.676 176.300 0.058 0.000 1.052 47 R CA -0.683 55.440 56.100 0.038 0.000 0.902 47 R CB 2.136 32.455 30.300 0.033 0.000 1.233 47 R HN 0.874 nan 8.270 nan 0.000 0.455 48 V N 1.200 121.140 119.914 0.043 0.000 2.709 48 V HA 0.757 4.821 4.120 -0.093 0.000 0.308 48 V C -1.426 174.681 176.094 0.021 0.000 1.062 48 V CA -0.053 62.278 62.300 0.051 0.000 0.901 48 V CB 2.173 34.014 31.823 0.030 0.000 1.003 48 V HN 1.003 nan 8.190 nan 0.000 0.425 49 T N 5.985 120.553 114.554 0.023 0.000 2.900 49 T HA 0.653 4.947 4.350 -0.093 0.000 0.303 49 T C -1.085 173.506 174.700 -0.183 0.000 1.142 49 T CA -0.693 61.336 62.100 -0.118 0.000 1.007 49 T CB 1.623 70.354 68.868 -0.229 0.000 1.156 49 T HN 0.847 nan 8.240 nan 0.000 0.490 50 R N 2.372 122.683 120.500 -0.315 0.000 2.343 50 R HA 0.441 4.725 4.340 -0.093 0.000 0.320 50 R C -1.275 174.695 176.300 -0.551 0.000 0.956 50 R CA -0.593 55.303 56.100 -0.341 0.000 0.836 50 R CB 1.129 31.275 30.300 -0.256 0.000 1.151 50 R HN 0.544 nan 8.270 nan 0.000 0.450 51 Y N 3.507 123.440 120.300 -0.613 0.000 2.404 51 Y HA 0.218 4.714 4.550 -0.090 0.000 0.344 51 Y C 0.215 175.785 175.900 -0.550 0.000 0.995 51 Y CA -0.328 57.358 58.100 -0.690 0.000 1.201 51 Y CB 0.761 38.580 38.460 -1.068 0.000 1.151 51 Y HN 0.274 nan 8.280 nan 0.000 0.517 52 L N 2.921 123.977 121.223 -0.278 0.000 2.289 52 L HA 0.358 4.643 4.340 -0.093 0.000 0.285 52 L C 0.545 177.339 176.870 -0.126 0.000 1.049 52 L CA -0.164 54.548 54.840 -0.213 0.000 0.804 52 L CB 1.484 43.387 42.059 -0.260 0.000 1.195 52 L HN 0.641 nan 8.230 nan 0.000 0.428 53 S N -0.203 115.463 115.700 -0.057 0.000 2.733 53 S HA 0.087 4.501 4.470 -0.093 0.000 0.247 53 S C 0.239 174.846 174.600 0.012 0.000 1.043 53 S CA -0.351 57.844 58.200 -0.007 0.000 1.066 53 S CB 0.660 63.895 63.200 0.057 0.000 1.045 53 S HN 0.757 nan 8.310 nan 0.000 0.586 54 S N 0.578 116.281 115.700 0.005 0.000 2.536 54 S HA 0.451 4.865 4.470 -0.093 0.000 0.298 54 S C 0.601 175.221 174.600 0.033 0.000 1.083 54 S CA -0.579 57.642 58.200 0.035 0.000 0.995 54 S CB 1.778 65.003 63.200 0.042 0.000 1.058 54 S HN 0.021 nan 8.310 nan 0.000 0.488 55 Q N 2.052 121.888 119.800 0.061 0.000 2.096 55 Q HA -0.219 4.065 4.340 -0.093 0.000 0.204 55 Q C 2.147 178.177 176.000 0.051 0.000 0.982 55 Q CA 2.281 58.125 55.803 0.067 0.000 0.850 55 Q CB -0.290 28.484 28.738 0.062 0.000 0.901 55 Q HN 0.952 nan 8.270 nan 0.000 0.422 56 R N -0.468 120.057 120.500 0.041 0.000 2.120 56 R HA -0.067 4.217 4.340 -0.093 0.000 0.234 56 R C 2.284 178.607 176.300 0.039 0.000 1.123 56 R CA 1.427 57.552 56.100 0.041 0.000 0.975 56 R CB -0.488 29.836 30.300 0.039 0.000 0.866 56 R HN 0.248 nan 8.270 nan 0.000 0.446 57 L N 0.163 121.400 121.223 0.024 0.000 2.249 57 L HA 0.092 4.377 4.340 -0.093 0.000 0.207 57 L C 2.339 179.169 176.870 -0.067 0.000 1.090 57 L CA 0.647 55.485 54.840 -0.003 0.000 0.802 57 L CB -0.159 41.893 42.059 -0.012 0.000 0.947 57 L HN 0.182 nan 8.230 nan 0.000 0.453 58 I N 0.540 121.073 120.570 -0.061 0.000 2.333 58 I HA -0.240 3.874 4.170 -0.093 0.000 0.246 58 I C 2.516 178.584 176.117 -0.081 0.000 1.106 58 I CA 0.913 62.148 61.300 -0.108 0.000 1.411 58 I CB -0.130 37.819 38.000 -0.086 0.000 1.082 58 I HN 0.234 nan 8.210 nan 0.000 0.420 59 K N 1.227 121.641 120.400 0.023 0.000 2.281 59 K HA -0.185 4.079 4.320 -0.093 0.000 0.203 59 K C 1.646 178.274 176.600 0.047 0.000 1.046 59 K CA 1.555 57.907 56.287 0.109 0.000 0.938 59 K CB -0.161 32.467 32.500 0.213 0.000 0.737 59 K HN 0.361 nan 8.250 nan 0.000 0.458 60 E N 0.337 120.546 120.200 0.014 0.000 2.060 60 E HA -0.009 4.285 4.350 -0.093 0.000 0.189 60 E C 2.044 178.664 176.600 0.033 0.000 0.974 60 E CA 0.688 57.122 56.400 0.056 0.000 0.808 60 E CB -0.064 29.682 29.700 0.076 0.000 0.768 60 E HN 0.498 nan 8.360 nan 0.000 0.453 61 A N 0.374 123.067 122.820 -0.212 0.000 2.131 61 A HA -0.173 4.092 4.320 -0.093 0.000 0.220 61 A C 2.106 179.549 177.584 -0.235 0.000 1.158 61 A CA 0.909 52.610 52.037 -0.559 0.000 0.665 61 A CB -0.553 18.064 19.000 -0.637 0.000 0.795 61 A HN 0.344 nan 8.150 nan 0.000 0.460 62 C N 0.017 119.199 119.300 -0.197 0.000 2.618 62 C HA 0.097 4.502 4.460 -0.093 0.000 0.264 62 C C 0.867 175.779 174.990 -0.131 0.000 1.334 62 C CA -0.577 58.278 59.018 -0.272 0.000 1.731 62 C CB -1.128 26.113 27.740 -0.833 0.000 1.852 62 C HN 0.537 nan 8.230 nan 0.000 0.566 63 D N 1.750 122.167 120.400 0.027 0.000 2.346 63 D HA -0.017 4.568 4.640 -0.093 0.000 0.267 63 D C 1.094 177.441 176.300 0.079 0.000 1.320 63 D CA 0.443 54.494 54.000 0.085 0.000 0.951 63 D CB 0.304 41.174 40.800 0.117 0.000 1.079 63 D HN 0.506 nan 8.370 nan 0.000 0.509 64 E N 1.216 121.435 120.200 0.033 0.000 2.265 64 E HA -0.176 4.119 4.350 -0.093 0.000 0.196 64 E C 1.868 178.450 176.600 -0.030 0.000 0.996 64 E CA 0.929 57.329 56.400 -0.001 0.000 0.832 64 E CB 0.106 29.800 29.700 -0.010 0.000 0.756 64 E HN 0.519 nan 8.360 nan 0.000 0.491 65 S N 0.747 116.430 115.700 -0.027 0.000 2.423 65 S HA -0.092 4.323 4.470 -0.093 0.000 0.231 65 S C 1.852 176.372 174.600 -0.134 0.000 1.014 65 S CA 0.623 58.789 58.200 -0.056 0.000 0.965 65 S CB -0.010 63.169 63.200 -0.034 0.000 0.785 65 S HN 0.191 nan 8.310 nan 0.000 0.495 66 R N -0.804 119.578 120.500 -0.197 0.000 2.195 66 R HA 0.414 4.698 4.340 -0.093 0.000 0.197 66 R C -0.583 175.213 176.300 -0.839 0.000 0.990 66 R CA 0.279 56.081 56.100 -0.497 0.000 1.048 66 R CB 0.257 30.225 30.300 -0.552 0.000 0.997 66 R HN 0.392 nan 8.270 nan 0.000 0.502 67 F N -0.227 119.627 119.950 -0.159 0.000 2.588 67 F HA 0.396 4.865 4.527 -0.097 0.000 0.314 67 F C -0.469 175.143 175.800 -0.312 0.000 1.069 67 F CA -1.331 56.512 58.000 -0.262 0.000 0.931 67 F CB 1.884 40.764 39.000 -0.199 0.000 1.260 67 F HN -0.249 nan 8.300 nan 0.000 0.465 68 D N 0.413 120.621 120.400 -0.320 0.000 2.523 68 D HA 0.267 4.851 4.640 -0.093 0.000 0.236 68 D C -1.213 174.965 176.300 -0.202 0.000 1.094 68 D CA -0.844 52.960 54.000 -0.326 0.000 0.942 68 D CB 1.888 42.429 40.800 -0.433 0.000 1.447 68 D HN 0.492 nan 8.370 nan 0.000 0.479 69 K N 1.489 121.828 120.400 -0.102 0.000 2.489 69 K HA 0.080 4.344 4.320 -0.093 0.000 0.278 69 K C -0.685 176.018 176.600 0.170 0.000 1.000 69 K CA 0.035 56.300 56.287 -0.036 0.000 1.012 69 K CB 0.235 32.622 32.500 -0.189 0.000 0.903 69 K HN 0.377 nan 8.250 nan 0.000 0.485 70 N N 3.812 122.590 118.700 0.130 0.000 2.314 70 N HA 0.238 4.922 4.740 -0.093 0.000 0.304 70 N C -1.337 174.034 175.510 -0.232 0.000 1.073 70 N CA -0.687 52.466 53.050 0.173 0.000 0.822 70 N CB 0.960 39.613 38.487 0.276 0.000 1.280 70 N HN 0.514 nan 8.380 nan 0.000 0.489 71 L N 2.903 123.721 121.223 -0.676 0.000 2.385 71 L HA 0.244 4.528 4.340 -0.093 0.000 0.285 71 L C 0.615 177.304 176.870 -0.301 0.000 1.125 71 L CA -0.576 53.890 54.840 -0.623 0.000 0.890 71 L CB -0.205 41.240 42.059 -1.024 0.000 1.251 71 L HN 0.663 nan 8.230 nan 0.000 0.445 72 S N 1.193 116.767 115.700 -0.210 0.000 2.572 72 S HA -0.062 4.352 4.470 -0.093 0.000 0.267 72 S C 0.892 175.352 174.600 -0.233 0.000 1.361 72 S CA -0.450 57.647 58.200 -0.171 0.000 1.009 72 S CB 1.269 64.386 63.200 -0.139 0.000 0.888 72 S HN 0.620 nan 8.310 nan 0.000 0.553 73 Q N 1.756 121.407 119.800 -0.249 0.000 2.135 73 Q HA -0.089 4.195 4.340 -0.093 0.000 0.204 73 Q C 2.234 177.917 176.000 -0.529 0.000 0.981 73 Q CA 2.258 57.789 55.803 -0.454 0.000 0.856 73 Q CB -1.187 27.332 28.738 -0.365 0.000 0.902 73 Q HN 0.934 nan 8.270 nan 0.000 0.425 74 A N 0.248 122.931 122.820 -0.228 0.000 1.873 74 A HA -0.216 4.048 4.320 -0.093 0.000 0.218 74 A C 2.130 179.632 177.584 -0.137 0.000 1.193 74 A CA 1.794 53.775 52.037 -0.094 0.000 0.629 74 A CB -0.960 18.010 19.000 -0.050 0.000 0.826 74 A HN 0.472 nan 8.150 nan 0.000 0.447 75 L N -1.218 119.897 121.223 -0.179 0.000 2.093 75 L HA -0.175 4.109 4.340 -0.093 0.000 0.208 75 L C 2.640 179.370 176.870 -0.234 0.000 1.085 75 L CA 1.632 56.356 54.840 -0.194 0.000 0.755 75 L CB -0.511 41.455 42.059 -0.156 0.000 0.904 75 L HN 0.414 nan 8.230 nan 0.000 0.435 76 K N -0.275 119.955 120.400 -0.282 0.000 2.032 76 K HA -0.197 4.067 4.320 -0.093 0.000 0.209 76 K C 2.059 178.572 176.600 -0.145 0.000 1.048 76 K CA 1.571 57.700 56.287 -0.264 0.000 0.927 76 K CB -0.223 32.065 32.500 -0.353 0.000 0.712 76 K HN 0.056 nan 8.250 nan 0.000 0.441 77 F N 0.707 120.602 119.950 -0.093 0.000 2.134 77 F HA -0.175 4.300 4.527 -0.086 0.000 0.299 77 F C 2.318 178.099 175.800 -0.032 0.000 1.097 77 F CA 0.660 58.626 58.000 -0.057 0.000 1.264 77 F CB -1.047 37.906 39.000 -0.078 0.000 1.001 77 F HN -0.218 nan 8.300 nan 0.000 0.479 78 V N 0.051 119.961 119.914 -0.007 0.000 2.568 78 V HA -0.260 3.804 4.120 -0.093 0.000 0.253 78 V C 2.566 178.266 176.094 -0.658 0.000 1.072 78 V CA 1.492 63.516 62.300 -0.461 0.000 1.084 78 V CB -0.619 30.771 31.823 -0.721 0.000 0.676 78 V HN 0.262 nan 8.190 nan 0.000 0.469 79 R N -0.063 120.260 120.500 -0.296 0.000 2.303 79 R HA -0.172 4.112 4.340 -0.093 0.000 0.225 79 R C 1.733 177.958 176.300 -0.125 0.000 1.114 79 R CA 1.149 57.119 56.100 -0.216 0.000 1.007 79 R CB -0.364 29.852 30.300 -0.140 0.000 0.861 79 R HN 0.576 nan 8.270 nan 0.000 0.471 80 D N -0.328 120.097 120.400 0.041 0.000 2.263 80 D HA -0.161 4.423 4.640 -0.093 0.000 0.208 80 D C 1.127 177.619 176.300 0.320 0.000 0.971 80 D CA 1.241 55.397 54.000 0.261 0.000 0.867 80 D CB 0.094 41.229 40.800 0.557 0.000 0.929 80 D HN 0.411 nan 8.370 nan 0.000 0.492 81 F N -3.634 116.397 119.950 0.134 0.000 2.856 81 F HA 0.286 4.759 4.527 -0.090 0.000 0.338 81 F C 1.416 177.439 175.800 0.370 0.000 1.005 81 F CA -0.499 57.624 58.000 0.206 0.000 1.155 81 F CB -0.301 38.748 39.000 0.082 0.000 1.010 81 F HN -0.291 nan 8.300 nan 0.000 0.587 82 F N 2.096 121.757 119.950 -0.482 0.000 2.512 82 F HA 0.462 4.932 4.527 -0.096 0.000 0.296 82 F C 2.145 177.651 175.800 -0.490 0.000 1.110 82 F CA 0.330 58.123 58.000 -0.345 0.000 1.446 82 F CB -0.713 38.019 39.000 -0.446 0.000 1.092 82 F HN 0.259 nan 8.300 nan 0.000 0.554 83 G N 1.155 109.560 108.800 -0.659 0.000 2.627 83 G HA2 -0.386 3.519 3.960 -0.093 0.000 0.312 83 G HA3 -0.386 3.519 3.960 -0.093 0.000 0.312 83 G C 0.141 174.704 174.900 -0.562 0.000 1.299 83 G CA 0.624 44.943 45.100 -1.301 0.000 0.989 83 G HN 0.377 nan 8.290 nan 0.000 0.547 84 D N 1.254 121.416 120.400 -0.395 0.000 2.889 84 D HA 0.482 5.066 4.640 -0.093 0.000 0.243 84 D C 1.041 177.387 176.300 0.076 0.000 1.270 84 D CA 0.671 54.650 54.000 -0.035 0.000 0.838 84 D CB -0.321 40.529 40.800 0.084 0.000 1.040 84 D HN 0.782 nan 8.370 nan 0.000 0.480 85 G N -0.232 108.593 108.800 0.043 0.000 2.651 85 G HA2 0.221 4.125 3.960 -0.093 0.000 0.260 85 G HA3 0.221 4.125 3.960 -0.093 0.000 0.260 85 G C 1.017 175.999 174.900 0.137 0.000 1.216 85 G CA -0.765 44.393 45.100 0.097 0.000 0.913 85 G HN 0.283 nan 8.290 nan 0.000 0.535 86 L N -0.734 120.566 121.223 0.129 0.000 2.129 86 L HA -0.138 4.146 4.340 -0.093 0.000 0.212 86 L C 2.487 179.487 176.870 0.216 0.000 1.087 86 L CA 1.075 56.036 54.840 0.200 0.000 0.757 86 L CB -0.300 41.813 42.059 0.091 0.000 0.896 86 L HN 0.521 nan 8.230 nan 0.000 0.434 87 F N 0.335 120.296 119.950 0.020 0.000 2.325 87 F HA -0.133 4.336 4.527 -0.096 0.000 0.299 87 F C 2.118 177.920 175.800 0.004 0.000 1.090 87 F CA 1.542 59.564 58.000 0.037 0.000 1.392 87 F CB 0.023 39.099 39.000 0.126 0.000 1.053 87 F HN 0.077 nan 8.300 nan 0.000 0.521 88 T N -2.752 111.938 114.554 0.226 0.000 3.296 88 T HA 0.296 4.590 4.350 -0.093 0.000 0.285 88 T C 0.061 174.706 174.700 -0.091 0.000 1.014 88 T CA 0.045 62.169 62.100 0.039 0.000 0.920 88 T CB -0.606 68.289 68.868 0.045 0.000 1.143 88 T HN 0.088 nan 8.240 nan 0.000 0.522 89 S N 0.008 115.686 115.700 -0.035 0.000 2.503 89 S HA 0.684 5.098 4.470 -0.093 0.000 0.301 89 S C -0.593 173.955 174.600 -0.087 0.000 1.087 89 S CA -1.154 57.049 58.200 0.004 0.000 1.042 89 S CB 0.836 64.169 63.200 0.222 0.000 1.043 89 S HN 0.466 nan 8.310 nan 0.000 0.489 90 W N 1.686 122.982 121.300 -0.006 0.000 2.170 90 W HA 0.213 4.855 4.660 -0.031 0.000 0.342 90 W C 1.712 178.117 176.519 -0.190 0.000 1.294 90 W CA -0.080 57.220 57.345 -0.075 0.000 1.246 90 W CB 0.061 29.514 29.460 -0.012 0.000 1.156 90 W HN 0.762 nan 8.180 nan 0.000 0.572 91 T N 0.773 115.236 114.554 -0.151 0.000 2.737 91 T HA -0.243 4.051 4.350 -0.093 0.000 0.269 91 T C 0.945 175.412 174.700 -0.388 0.000 1.040 91 T CA 1.442 63.152 62.100 -0.649 0.000 1.142 91 T CB -0.295 68.107 68.868 -0.777 0.000 0.861 91 T HN 0.403 nan 8.240 nan 0.000 0.456 92 H N 0.399 119.541 119.070 0.120 0.000 2.505 92 H HA 0.380 4.877 4.556 -0.098 0.000 0.286 92 H C 0.526 175.947 175.328 0.156 0.000 1.072 92 H CA -0.205 55.921 56.048 0.131 0.000 1.141 92 H CB 0.266 30.070 29.762 0.070 0.000 1.550 92 H HN 0.486 nan 8.280 nan 0.000 0.547 93 E N 1.699 122.073 120.200 0.290 0.000 2.366 93 E HA 0.031 4.325 4.350 -0.093 0.000 0.266 93 E C 1.281 178.041 176.600 0.267 0.000 1.051 93 E CA -0.243 56.322 56.400 0.275 0.000 0.884 93 E CB 1.384 31.283 29.700 0.332 0.000 1.006 93 E HN 0.169 nan 8.360 nan 0.000 0.417 94 K N 3.104 123.629 120.400 0.209 0.000 2.002 94 K HA -0.203 4.061 4.320 -0.093 0.000 0.209 94 K C 1.249 177.962 176.600 0.187 0.000 1.048 94 K CA 2.211 58.606 56.287 0.180 0.000 0.930 94 K CB -0.033 32.548 32.500 0.135 0.000 0.714 94 K HN 0.506 nan 8.250 nan 0.000 0.438 95 N N -0.555 118.259 118.700 0.190 0.000 2.381 95 N HA -0.138 4.546 4.740 -0.093 0.000 0.182 95 N C 1.139 176.750 175.510 0.169 0.000 1.025 95 N CA 0.974 54.123 53.050 0.165 0.000 0.888 95 N CB -0.110 38.478 38.487 0.168 0.000 0.965 95 N HN 0.340 nan 8.380 nan 0.000 0.438 96 W N 2.138 123.497 121.300 0.099 0.000 2.332 96 W HA -0.178 4.428 4.660 -0.091 0.000 0.321 96 W C 2.279 178.859 176.519 0.102 0.000 1.219 96 W CA 1.446 58.840 57.345 0.082 0.000 1.277 96 W CB -0.209 29.276 29.460 0.040 0.000 1.161 96 W HN -0.167 nan 8.180 nan 0.000 0.476 97 K N 0.755 121.200 120.400 0.076 0.000 2.103 97 K HA -0.136 4.128 4.320 -0.093 0.000 0.204 97 K C 2.116 178.650 176.600 -0.110 0.000 1.052 97 K CA 1.659 57.856 56.287 -0.150 0.000 0.945 97 K CB -0.479 32.115 32.500 0.157 0.000 0.722 97 K HN 0.061 nan 8.250 nan 0.000 0.443 98 K N -0.273 120.121 120.400 -0.010 0.000 1.987 98 K HA -0.172 4.092 4.320 -0.093 0.000 0.216 98 K C 1.952 178.531 176.600 -0.035 0.000 1.051 98 K CA 1.701 57.991 56.287 0.005 0.000 0.942 98 K CB -0.356 32.174 32.500 0.049 0.000 0.722 98 K HN 0.196 nan 8.250 nan 0.000 0.444 99 A N 0.317 123.108 122.820 -0.049 0.000 1.933 99 A HA -0.234 4.031 4.320 -0.093 0.000 0.218 99 A C 1.954 179.473 177.584 -0.109 0.000 1.175 99 A CA 2.075 54.089 52.037 -0.039 0.000 0.628 99 A CB -0.960 18.050 19.000 0.016 0.000 0.814 99 A HN 0.669 nan 8.150 nan 0.000 0.444 100 H N 0.561 119.388 119.070 -0.405 0.000 2.267 100 H HA -0.148 4.353 4.556 -0.092 0.000 0.297 100 H C 1.973 177.164 175.328 -0.228 0.000 1.080 100 H CA 2.318 58.083 56.048 -0.471 0.000 1.278 100 H CB -0.190 28.948 29.762 -1.041 0.000 1.365 100 H HN 0.397 nan 8.280 nan 0.000 0.489 101 N N 0.250 118.807 118.700 -0.238 0.000 2.149 101 N HA -0.133 4.551 4.740 -0.093 0.000 0.188 101 N C 2.157 177.585 175.510 -0.136 0.000 1.019 101 N CA 1.514 54.457 53.050 -0.177 0.000 0.857 101 N CB -0.214 38.260 38.487 -0.022 0.000 0.997 101 N HN 0.485 nan 8.380 nan 0.000 0.426 102 I N 0.442 120.959 120.570 -0.088 0.000 2.315 102 I HA -0.160 3.954 4.170 -0.093 0.000 0.248 102 I C 1.476 177.576 176.117 -0.029 0.000 1.117 102 I CA 0.898 62.180 61.300 -0.030 0.000 1.404 102 I CB 0.019 38.018 38.000 -0.003 0.000 1.071 102 I HN 0.032 nan 8.210 nan 0.000 0.419 103 L N -0.359 120.821 121.223 -0.072 0.000 2.607 103 L HA 0.045 4.329 4.340 -0.093 0.000 0.228 103 L C 2.021 178.860 176.870 -0.052 0.000 1.123 103 L CA -0.120 54.672 54.840 -0.080 0.000 0.890 103 L CB 0.104 42.163 42.059 -0.001 0.000 1.103 103 L HN 0.220 nan 8.230 nan 0.000 0.468 104 L N 1.439 122.587 121.223 -0.125 0.000 2.093 104 L HA -0.018 4.267 4.340 -0.093 0.000 0.208 104 L C -0.528 176.319 176.870 -0.039 0.000 1.085 104 L CA 1.769 56.559 54.840 -0.083 0.000 0.755 104 L CB -0.920 40.972 42.059 -0.277 0.000 0.904 104 L HN 0.094 nan 8.230 nan 0.000 0.435 105 P HA -0.069 nan 4.420 nan 0.000 0.228 105 P C 1.145 178.277 177.300 -0.279 0.000 1.151 105 P CA 1.073 64.111 63.100 -0.103 0.000 0.770 105 P CB -0.009 31.700 31.700 0.014 0.000 0.786 106 S N -1.796 113.604 115.700 -0.499 0.000 2.671 106 S HA 0.172 4.586 4.470 -0.093 0.000 0.220 106 S C 0.309 174.388 174.600 -0.869 0.000 0.951 106 S CA 0.247 57.979 58.200 -0.780 0.000 0.932 106 S CB -0.696 61.884 63.200 -1.033 0.000 0.777 106 S HN 0.139 nan 8.310 nan 0.000 0.508 107 F N 0.851 120.764 119.950 -0.062 0.000 2.859 107 F HA 0.241 4.713 4.527 -0.093 0.000 0.324 107 F C 1.082 176.890 175.800 0.013 0.000 1.158 107 F CA -0.712 57.316 58.000 0.046 0.000 1.147 107 F CB -0.191 38.843 39.000 0.058 0.000 1.137 107 F HN 0.019 nan 8.300 nan 0.000 0.516 108 S N -0.181 115.543 115.700 0.040 0.000 2.606 108 S HA 0.087 4.501 4.470 -0.093 0.000 0.257 108 S C 1.348 175.934 174.600 -0.024 0.000 1.327 108 S CA -0.544 57.658 58.200 0.004 0.000 0.984 108 S CB 0.814 63.986 63.200 -0.048 0.000 0.941 108 S HN 0.157 nan 8.310 nan 0.000 0.576 109 Q N 0.346 120.126 119.800 -0.032 0.000 2.050 109 Q HA -0.159 4.125 4.340 -0.093 0.000 0.202 109 Q C 2.204 178.094 176.000 -0.183 0.000 0.980 109 Q CA 1.925 57.687 55.803 -0.068 0.000 0.840 109 Q CB -0.930 27.777 28.738 -0.050 0.000 0.898 109 Q HN 0.912 nan 8.270 nan 0.000 0.424 110 Q N 0.363 120.058 119.800 -0.175 0.000 2.170 110 Q HA -0.043 4.242 4.340 -0.093 0.000 0.203 110 Q C 1.734 177.564 176.000 -0.283 0.000 0.976 110 Q CA 1.633 57.308 55.803 -0.214 0.000 0.858 110 Q CB -0.272 28.373 28.738 -0.154 0.000 0.907 110 Q HN 0.361 nan 8.270 nan 0.000 0.433 111 A N -0.616 122.010 122.820 -0.323 0.000 1.970 111 A HA -0.055 4.209 4.320 -0.093 0.000 0.216 111 A C 1.883 179.023 177.584 -0.741 0.000 1.170 111 A CA 1.157 52.846 52.037 -0.580 0.000 0.645 111 A CB -0.298 18.352 19.000 -0.583 0.000 0.816 111 A HN 0.358 nan 8.150 nan 0.000 0.447 112 M N 0.063 119.462 119.600 -0.335 0.000 2.099 112 M HA -0.090 4.334 4.480 -0.093 0.000 0.262 112 M C 1.872 178.098 176.300 -0.124 0.000 1.067 112 M CA 1.555 56.798 55.300 -0.094 0.000 1.124 112 M CB -1.185 31.451 32.600 0.059 0.000 1.353 112 M HN 0.371 nan 8.290 nan 0.000 0.410 113 K N -0.325 119.838 120.400 -0.395 0.000 2.211 113 K HA -0.106 4.158 4.320 -0.093 0.000 0.204 113 K C 2.027 178.516 176.600 -0.186 0.000 1.047 113 K CA 1.260 57.253 56.287 -0.490 0.000 0.935 113 K CB -0.462 31.659 32.500 -0.632 0.000 0.728 113 K HN 0.487 nan 8.250 nan 0.000 0.452 114 G N -0.086 108.570 108.800 -0.240 0.000 2.403 114 G HA2 -0.198 3.706 3.960 -0.093 0.000 0.216 114 G HA3 -0.198 3.706 3.960 -0.093 0.000 0.216 114 G C 0.925 175.815 174.900 -0.016 0.000 1.154 114 G CA 0.423 45.413 45.100 -0.183 0.000 0.784 114 G HN 0.205 nan 8.290 nan 0.000 0.538 115 Y N 0.074 120.395 120.300 0.035 0.000 2.583 115 Y HA 0.104 4.598 4.550 -0.093 0.000 0.293 115 Y C 2.272 178.227 175.900 0.093 0.000 1.157 115 Y CA -0.291 57.847 58.100 0.063 0.000 1.315 115 Y CB -0.730 37.780 38.460 0.083 0.000 1.021 115 Y HN 0.381 nan 8.280 nan 0.000 0.536 116 H N -0.128 119.050 119.070 0.181 0.000 2.326 116 H HA -0.137 4.363 4.556 -0.093 0.000 0.301 116 H C 2.190 177.611 175.328 0.155 0.000 1.081 116 H CA 1.299 57.469 56.048 0.204 0.000 1.334 116 H CB 0.137 30.075 29.762 0.293 0.000 1.385 116 H HN 0.299 nan 8.280 nan 0.000 0.504 117 A N 1.186 124.069 122.820 0.104 0.000 1.917 117 A HA -0.221 4.043 4.320 -0.093 0.000 0.219 117 A C 2.647 180.223 177.584 -0.013 0.000 1.182 117 A CA 2.021 54.072 52.037 0.022 0.000 0.633 117 A CB -0.788 18.254 19.000 0.070 0.000 0.819 117 A HN 0.473 nan 8.150 nan 0.000 0.448 118 M N -1.371 118.252 119.600 0.038 0.000 2.175 118 M HA -0.101 4.323 4.480 -0.093 0.000 0.264 118 M C 2.355 178.663 176.300 0.014 0.000 1.063 118 M CA 1.426 56.752 55.300 0.042 0.000 1.119 118 M CB -0.385 32.267 32.600 0.086 0.000 1.377 118 M HN 0.428 nan 8.290 nan 0.000 0.415 119 M N -0.616 118.974 119.600 -0.017 0.000 2.159 119 M HA -0.182 4.242 4.480 -0.093 0.000 0.263 119 M C 2.099 178.347 176.300 -0.086 0.000 1.063 119 M CA 1.249 56.520 55.300 -0.048 0.000 1.110 119 M CB -0.464 32.100 32.600 -0.058 0.000 1.374 119 M HN 0.136 nan 8.290 nan 0.000 0.411 120 V N 0.338 120.159 119.914 -0.154 0.000 2.358 120 V HA -0.264 3.800 4.120 -0.093 0.000 0.246 120 V C 2.169 178.217 176.094 -0.076 0.000 1.047 120 V CA 1.910 64.129 62.300 -0.134 0.000 1.035 120 V CB -0.768 30.962 31.823 -0.154 0.000 0.658 120 V HN 0.505 nan 8.190 nan 0.000 0.452 121 D N 0.409 120.783 120.400 -0.044 0.000 2.116 121 D HA -0.208 4.376 4.640 -0.093 0.000 0.193 121 D C 1.880 178.175 176.300 -0.009 0.000 0.998 121 D CA 1.787 55.777 54.000 -0.015 0.000 0.836 121 D CB 0.015 40.822 40.800 0.013 0.000 0.951 121 D HN 0.376 nan 8.370 nan 0.000 0.449 122 I N 1.023 121.604 120.570 0.019 0.000 2.617 122 I HA -0.064 4.050 4.170 -0.093 0.000 0.256 122 I C 2.482 178.588 176.117 -0.018 0.000 1.167 122 I CA 0.719 62.059 61.300 0.067 0.000 1.469 122 I CB -0.534 37.550 38.000 0.140 0.000 1.098 122 I HN 0.007 nan 8.210 nan 0.000 0.436 123 A N -0.159 122.624 122.820 -0.062 0.000 1.897 123 A HA -0.091 4.173 4.320 -0.093 0.000 0.215 123 A C 2.442 179.904 177.584 -0.204 0.000 1.181 123 A CA 1.452 53.417 52.037 -0.120 0.000 0.620 123 A CB -0.959 17.987 19.000 -0.090 0.000 0.821 123 A HN 0.191 nan 8.150 nan 0.000 0.443 124 V N 0.250 120.060 119.914 -0.173 0.000 2.332 124 V HA -0.343 3.721 4.120 -0.093 0.000 0.248 124 V C 2.640 178.567 176.094 -0.278 0.000 1.055 124 V CA 2.289 64.472 62.300 -0.195 0.000 1.038 124 V CB -0.924 30.821 31.823 -0.129 0.000 0.651 124 V HN 0.633 nan 8.190 nan 0.000 0.450 125 Q N -0.844 118.768 119.800 -0.314 0.000 2.152 125 Q HA -0.266 4.018 4.340 -0.093 0.000 0.206 125 Q C 2.267 177.670 176.000 -0.995 0.000 0.985 125 Q CA 2.066 57.556 55.803 -0.521 0.000 0.863 125 Q CB -0.294 28.208 28.738 -0.394 0.000 0.904 125 Q HN 0.613 nan 8.270 nan 0.000 0.422 126 L N -0.352 120.264 121.223 -1.011 0.000 2.044 126 L HA -0.110 4.175 4.340 -0.093 0.000 0.205 126 L C 2.100 178.467 176.870 -0.838 0.000 1.075 126 L CA 1.134 55.304 54.840 -1.117 0.000 0.747 126 L CB -0.312 41.320 42.059 -0.712 0.000 0.903 126 L HN -0.064 nan 8.230 nan 0.000 0.435 127 V N 0.031 119.651 119.914 -0.489 0.000 2.255 127 V HA -0.350 3.714 4.120 -0.093 0.000 0.247 127 V C 2.616 178.686 176.094 -0.040 0.000 1.051 127 V CA 2.267 64.478 62.300 -0.148 0.000 1.018 127 V CB -0.837 30.883 31.823 -0.172 0.000 0.641 127 V HN 0.567 nan 8.190 nan 0.000 0.445 128 Q N -0.135 119.558 119.800 -0.179 0.000 2.045 128 Q HA -0.314 3.970 4.340 -0.093 0.000 0.206 128 Q C 2.392 178.340 176.000 -0.087 0.000 0.991 128 Q CA 2.238 57.971 55.803 -0.117 0.000 0.851 128 Q CB -0.344 28.294 28.738 -0.167 0.000 0.911 128 Q HN 0.630 nan 8.270 nan 0.000 0.418 129 K N -0.015 120.250 120.400 -0.225 0.000 2.059 129 K HA -0.220 4.044 4.320 -0.093 0.000 0.212 129 K C 1.692 178.370 176.600 0.131 0.000 1.050 129 K CA 1.843 58.068 56.287 -0.104 0.000 0.927 129 K CB -0.130 32.259 32.500 -0.186 0.000 0.714 129 K HN 0.238 nan 8.250 nan 0.000 0.447 130 W N 1.579 122.811 121.300 -0.114 0.000 2.436 130 W HA -0.019 4.585 4.660 -0.093 0.000 0.284 130 W C 1.978 178.523 176.519 0.044 0.000 1.225 130 W CA 0.400 57.645 57.345 -0.167 0.000 1.271 130 W CB -0.526 28.614 29.460 -0.533 0.000 1.114 130 W HN 0.218 nan 8.180 nan 0.000 0.559 131 E N 0.012 120.468 120.200 0.426 0.000 2.204 131 E HA -0.121 4.173 4.350 -0.093 0.000 0.194 131 E C 1.535 178.229 176.600 0.155 0.000 0.989 131 E CA 0.857 57.450 56.400 0.322 0.000 0.824 131 E CB -0.276 29.540 29.700 0.192 0.000 0.756 131 E HN 0.301 nan 8.360 nan 0.000 0.477 132 R N 0.360 120.923 120.500 0.105 0.000 2.391 132 R HA 0.226 4.510 4.340 -0.093 0.000 0.249 132 R C 0.347 176.669 176.300 0.037 0.000 0.957 132 R CA -0.148 55.981 56.100 0.049 0.000 1.093 132 R CB 0.191 30.500 30.300 0.015 0.000 1.156 132 R HN -0.006 nan 8.270 nan 0.000 0.526 133 L N 1.047 122.299 121.223 0.047 0.000 2.357 133 L HA 0.232 4.516 4.340 -0.093 0.000 0.273 133 L C 0.333 177.200 176.870 -0.005 0.000 1.080 133 L CA -0.746 54.097 54.840 0.005 0.000 0.803 133 L CB 0.921 42.962 42.059 -0.030 0.000 1.174 133 L HN 0.160 nan 8.230 nan 0.000 0.443 134 N N 0.801 119.488 118.700 -0.021 0.000 2.327 134 N HA 0.136 4.820 4.740 -0.093 0.000 0.257 134 N C 0.702 176.192 175.510 -0.034 0.000 1.281 134 N CA 0.070 53.107 53.050 -0.021 0.000 0.942 134 N CB 0.807 39.281 38.487 -0.021 0.000 1.199 134 N HN 0.706 nan 8.380 nan 0.000 0.532 135 A N 0.165 122.968 122.820 -0.029 0.000 1.968 135 A HA -0.159 4.105 4.320 -0.093 0.000 0.217 135 A C 1.405 178.959 177.584 -0.050 0.000 1.169 135 A CA 1.497 53.511 52.037 -0.037 0.000 0.638 135 A CB -0.370 18.614 19.000 -0.026 0.000 0.812 135 A HN 0.763 nan 8.150 nan 0.000 0.446 136 D N 0.707 121.082 120.400 -0.041 0.000 2.149 136 D HA -0.086 4.498 4.640 -0.093 0.000 0.201 136 D C 0.612 176.886 176.300 -0.044 0.000 0.972 136 D CA 0.612 54.589 54.000 -0.038 0.000 0.835 136 D CB -0.746 40.041 40.800 -0.020 0.000 0.966 136 D HN 0.587 nan 8.370 nan 0.000 0.476 137 E N 0.556 120.722 120.200 -0.057 0.000 2.409 137 E HA 0.141 4.435 4.350 -0.093 0.000 0.257 137 E C 0.628 177.163 176.600 -0.107 0.000 1.150 137 E CA -0.077 56.274 56.400 -0.082 0.000 0.942 137 E CB 0.518 30.150 29.700 -0.113 0.000 0.979 137 E HN 0.482 nan 8.360 nan 0.000 0.447 138 H N -0.585 118.361 119.070 -0.207 0.000 3.043 138 H HA 0.566 5.066 4.556 -0.093 0.000 0.302 138 H C -0.837 174.339 175.328 -0.253 0.000 1.506 138 H CA -1.063 54.813 56.048 -0.286 0.000 1.282 138 H CB 0.677 30.241 29.762 -0.330 0.000 1.914 138 H HN 0.302 nan 8.280 nan 0.000 0.625 139 I N 0.942 121.389 120.570 -0.206 0.000 2.433 139 I HA 0.134 4.248 4.170 -0.093 0.000 0.292 139 I C -0.267 175.770 176.117 -0.133 0.000 1.001 139 I CA -0.510 60.608 61.300 -0.304 0.000 1.119 139 I CB 2.115 39.706 38.000 -0.682 0.000 1.289 139 I HN 0.464 nan 8.210 nan 0.000 0.438 140 E N 5.680 125.827 120.200 -0.089 0.000 1.924 140 E HA 0.125 4.420 4.350 -0.093 0.000 0.261 140 E C 0.900 177.465 176.600 -0.058 0.000 1.088 140 E CA -0.254 56.110 56.400 -0.059 0.000 0.909 140 E CB 0.982 30.669 29.700 -0.021 0.000 1.112 140 E HN 0.473 nan 8.360 nan 0.000 0.425 141 V N 4.551 124.350 119.914 -0.193 0.000 2.215 141 V HA -0.267 3.797 4.120 -0.093 0.000 0.249 141 V C -0.615 175.497 176.094 0.030 0.000 1.054 141 V CA 2.058 64.284 62.300 -0.123 0.000 1.012 141 V CB -1.401 30.166 31.823 -0.428 0.000 0.639 141 V HN 0.572 nan 8.190 nan 0.000 0.448 142 P HA -0.170 nan 4.420 nan 0.000 0.216 142 P C 1.396 178.721 177.300 0.042 0.000 1.150 142 P CA 1.695 64.813 63.100 0.031 0.000 0.843 142 P CB 0.013 31.705 31.700 -0.012 0.000 0.787 143 E N 0.222 120.438 120.200 0.026 0.000 2.038 143 E HA -0.175 4.120 4.350 -0.093 0.000 0.195 143 E C 1.875 178.491 176.600 0.027 0.000 1.000 143 E CA 1.470 57.883 56.400 0.022 0.000 0.803 143 E CB -1.019 28.688 29.700 0.011 0.000 0.750 143 E HN 0.226 nan 8.360 nan 0.000 0.448 144 D N -0.719 119.738 120.400 0.095 0.000 2.218 144 D HA -0.104 4.481 4.640 -0.093 0.000 0.204 144 D C 1.603 177.973 176.300 0.116 0.000 0.976 144 D CA 0.728 54.821 54.000 0.154 0.000 0.853 144 D CB -0.014 41.022 40.800 0.393 0.000 0.939 144 D HN 0.126 nan 8.370 nan 0.000 0.481 145 M N -0.103 119.570 119.600 0.122 0.000 2.254 145 M HA -0.048 4.376 4.480 -0.093 0.000 0.265 145 M C 2.064 178.421 176.300 0.095 0.000 1.066 145 M CA 0.939 56.310 55.300 0.118 0.000 1.123 145 M CB -1.030 31.651 32.600 0.135 0.000 1.388 145 M HN -0.080 nan 8.290 nan 0.000 0.425 146 T N 0.536 115.130 114.554 0.067 0.000 2.708 146 T HA -0.099 4.195 4.350 -0.093 0.000 0.266 146 T C 1.988 176.621 174.700 -0.111 0.000 1.037 146 T CA 1.149 63.284 62.100 0.058 0.000 1.146 146 T CB -0.092 68.816 68.868 0.065 0.000 0.865 146 T HN 0.349 nan 8.240 nan 0.000 0.435 147 R N 0.357 120.732 120.500 -0.209 0.000 2.112 147 R HA -0.126 4.159 4.340 -0.093 0.000 0.242 147 R C 2.470 178.546 176.300 -0.374 0.000 1.137 147 R CA 1.598 57.414 56.100 -0.473 0.000 0.944 147 R CB -0.796 28.952 30.300 -0.920 0.000 0.857 147 R HN 0.314 nan 8.270 nan 0.000 0.435 148 L N 0.795 121.951 121.223 -0.112 0.000 1.994 148 L HA -0.183 4.101 4.340 -0.093 0.000 0.208 148 L C 2.590 179.518 176.870 0.097 0.000 1.071 148 L CA 2.403 57.321 54.840 0.130 0.000 0.745 148 L CB -0.685 41.486 42.059 0.187 0.000 0.892 148 L HN 0.326 nan 8.230 nan 0.000 0.431 149 T N -2.122 112.496 114.554 0.106 0.000 2.788 149 T HA -0.215 4.079 4.350 -0.093 0.000 0.268 149 T C 1.866 176.649 174.700 0.138 0.000 1.044 149 T CA 1.378 63.591 62.100 0.188 0.000 1.139 149 T CB -0.754 68.289 68.868 0.292 0.000 0.867 149 T HN 0.302 nan 8.240 nan 0.000 0.454 150 L N 1.916 123.058 121.223 -0.136 0.000 2.005 150 L HA 0.052 4.336 4.340 -0.093 0.000 0.207 150 L C 1.931 178.751 176.870 -0.083 0.000 1.072 150 L CA 2.032 56.622 54.840 -0.417 0.000 0.744 150 L CB -1.020 40.514 42.059 -0.875 0.000 0.895 150 L HN 0.088 nan 8.230 nan 0.000 0.433 151 D N -1.196 119.215 120.400 0.019 0.000 2.178 151 D HA -0.155 4.430 4.640 -0.093 0.000 0.201 151 D C 2.022 178.468 176.300 0.243 0.000 0.980 151 D CA 1.597 55.736 54.000 0.232 0.000 0.842 151 D CB -0.044 40.859 40.800 0.172 0.000 0.948 151 D HN 0.413 nan 8.370 nan 0.000 0.472 152 T N 0.126 114.805 114.554 0.209 0.000 2.777 152 T HA -0.111 4.183 4.350 -0.093 0.000 0.266 152 T C 1.927 176.818 174.700 0.318 0.000 1.040 152 T CA 0.466 62.700 62.100 0.222 0.000 1.141 152 T CB -0.163 68.820 68.868 0.193 0.000 0.868 152 T HN 0.094 nan 8.240 nan 0.000 0.444 153 I N 1.681 122.476 120.570 0.375 0.000 2.353 153 I HA 0.101 4.215 4.170 -0.093 0.000 0.248 153 I C 2.478 178.824 176.117 0.381 0.000 1.119 153 I CA 1.037 62.564 61.300 0.377 0.000 1.417 153 I CB -0.789 37.423 38.000 0.354 0.000 1.078 153 I HN 0.240 nan 8.210 nan 0.000 0.421 154 G N 0.361 109.450 108.800 0.481 0.000 2.450 154 G HA2 -0.258 3.646 3.960 -0.093 0.000 0.220 154 G HA3 -0.258 3.646 3.960 -0.093 0.000 0.220 154 G C 1.565 176.651 174.900 0.311 0.000 1.130 154 G CA 1.221 46.645 45.100 0.541 0.000 0.760 154 G HN 0.428 nan 8.290 nan 0.000 0.557 155 L N -0.308 121.042 121.223 0.212 0.000 2.253 155 L HA 0.266 4.550 4.340 -0.093 0.000 0.205 155 L C 2.451 179.360 176.870 0.065 0.000 1.078 155 L CA 0.939 55.850 54.840 0.118 0.000 0.805 155 L CB -0.253 41.864 42.059 0.096 0.000 0.963 155 L HN 0.163 nan 8.230 nan 0.000 0.459 156 C N 0.055 119.384 119.300 0.049 0.000 2.472 156 C HA 0.211 4.615 4.460 -0.093 0.000 0.278 156 C C 2.275 177.033 174.990 -0.388 0.000 1.447 156 C CA 0.660 59.611 59.018 -0.113 0.000 1.773 156 C CB -1.553 26.151 27.740 -0.059 0.000 1.793 156 C HN 0.752 nan 8.230 nan 0.000 0.544 157 G N -1.889 106.696 108.800 -0.359 0.000 2.728 157 G HA2 0.258 4.162 3.960 -0.093 0.000 0.203 157 G HA3 0.258 4.162 3.960 -0.093 0.000 0.203 157 G C 0.729 175.019 174.900 -1.016 0.000 1.073 157 G CA 0.256 44.853 45.100 -0.839 0.000 0.778 157 G HN 0.483 nan 8.290 nan 0.000 0.553 158 F N -0.631 119.288 119.950 -0.052 0.000 2.915 158 F HA 0.345 4.815 4.527 -0.094 0.000 0.347 158 F C 0.824 176.623 175.800 -0.001 0.000 1.104 158 F CA -0.833 57.143 58.000 -0.040 0.000 1.126 158 F CB 0.180 39.140 39.000 -0.065 0.000 1.145 158 F HN 0.013 nan 8.300 nan 0.000 0.541 159 N N 1.275 120.051 118.700 0.127 0.000 2.727 159 N HA -0.312 4.372 4.740 -0.093 0.000 0.249 159 N C -1.118 174.455 175.510 0.105 0.000 1.048 159 N CA 0.591 53.693 53.050 0.087 0.000 0.714 159 N CB -1.408 37.113 38.487 0.058 0.000 0.959 159 N HN 0.561 nan 8.380 nan 0.000 0.544 160 Y N -0.183 120.079 120.300 -0.063 0.000 2.442 160 Y HA 0.562 5.056 4.550 -0.092 0.000 0.344 160 Y C -0.255 175.472 175.900 -0.289 0.000 0.976 160 Y CA -1.072 56.909 58.100 -0.199 0.000 1.040 160 Y CB 1.150 39.425 38.460 -0.307 0.000 1.228 160 Y HN 0.047 nan 8.280 nan 0.000 0.451 161 R N 5.973 125.996 120.500 -0.794 0.000 2.215 161 R HA 0.241 4.525 4.340 -0.093 0.000 0.336 161 R C -0.122 175.816 176.300 -0.604 0.000 0.996 161 R CA -0.374 55.423 56.100 -0.505 0.000 0.847 161 R CB 0.430 30.563 30.300 -0.278 0.000 1.127 161 R HN 0.766 nan 8.270 nan 0.000 0.465 162 F N 1.176 121.039 119.950 -0.144 0.000 2.365 162 F HA -0.121 4.349 4.527 -0.093 0.000 0.300 162 F C 0.758 176.588 175.800 0.049 0.000 1.090 162 F CA 0.394 58.347 58.000 -0.078 0.000 1.408 162 F CB -0.070 38.755 39.000 -0.291 0.000 1.060 162 F HN 0.518 nan 8.300 nan 0.000 0.534 163 N N 0.414 119.228 118.700 0.191 0.000 2.688 163 N HA -0.199 4.485 4.740 -0.093 0.000 0.258 163 N C 0.961 176.673 175.510 0.337 0.000 1.016 163 N CA 0.805 54.032 53.050 0.294 0.000 0.747 163 N CB -1.191 37.378 38.487 0.137 0.000 0.895 163 N HN 0.180 nan 8.380 nan 0.000 0.543 164 S N -0.872 114.929 115.700 0.168 0.000 2.428 164 S HA 0.029 4.443 4.470 -0.093 0.000 0.230 164 S C 1.284 175.799 174.600 -0.142 0.000 1.014 164 S CA 0.509 58.695 58.200 -0.023 0.000 0.957 164 S CB -0.029 62.996 63.200 -0.292 0.000 0.784 164 S HN 0.454 nan 8.310 nan 0.000 0.499 165 F N -0.024 119.956 119.950 0.050 0.000 2.802 165 F HA 0.150 4.621 4.527 -0.093 0.000 0.300 165 F C 0.892 176.530 175.800 -0.270 0.000 1.168 165 F CA 0.154 58.077 58.000 -0.128 0.000 1.433 165 F CB -0.475 38.393 39.000 -0.221 0.000 1.115 165 F HN 0.239 nan 8.300 nan 0.000 0.582 166 Y N -0.230 120.158 120.300 0.147 0.000 2.493 166 Y HA 0.267 4.761 4.550 -0.093 0.000 0.275 166 Y C 0.320 176.254 175.900 0.058 0.000 1.183 166 Y CA -0.213 57.943 58.100 0.094 0.000 1.258 166 Y CB -0.023 38.480 38.460 0.072 0.000 1.108 166 Y HN -0.219 nan 8.280 nan 0.000 0.521 167 R N 0.418 120.993 120.500 0.126 0.000 2.575 167 R HA 0.164 4.449 4.340 -0.093 0.000 0.293 167 R C -0.027 176.293 176.300 0.033 0.000 0.983 167 R CA -0.412 55.730 56.100 0.069 0.000 0.887 167 R CB 1.156 31.488 30.300 0.054 0.000 1.184 167 R HN 0.112 nan 8.270 nan 0.000 0.445 168 D N 1.037 121.452 120.400 0.024 0.000 2.333 168 D HA -0.056 4.528 4.640 -0.093 0.000 0.208 168 D C -0.069 176.232 176.300 0.002 0.000 0.984 168 D CA 0.608 54.615 54.000 0.012 0.000 0.873 168 D CB 0.572 41.377 40.800 0.008 0.000 0.935 168 D HN 0.237 nan 8.370 nan 0.000 0.521 169 Q N 1.038 120.839 119.800 0.001 0.000 2.212 169 Q HA 0.418 4.702 4.340 -0.093 0.000 0.238 169 Q C -2.273 173.726 176.000 -0.001 0.000 0.955 169 Q CA -1.877 53.924 55.803 -0.003 0.000 0.906 169 Q CB 0.743 29.477 28.738 -0.007 0.000 1.215 169 Q HN 0.092 nan 8.270 nan 0.000 0.478 170 P HA 0.017 nan 4.420 nan 0.000 0.272 170 P C -0.315 177.012 177.300 0.045 0.000 1.223 170 P CA -0.129 62.982 63.100 0.018 0.000 0.784 170 P CB 0.375 32.085 31.700 0.016 0.000 0.923 171 H N 3.785 122.846 119.070 -0.014 0.000 3.001 171 H HA -0.013 4.487 4.556 -0.093 0.000 0.334 171 H C -1.361 174.000 175.328 0.055 0.000 1.034 171 H CA -0.822 55.243 56.048 0.029 0.000 1.420 171 H CB 0.450 30.223 29.762 0.017 0.000 1.405 171 H HN 0.257 nan 8.280 nan 0.000 0.593 172 P HA -0.212 nan 4.420 nan 0.000 0.217 172 P C 1.467 178.875 177.300 0.181 0.000 1.151 172 P CA 1.228 64.352 63.100 0.039 0.000 0.849 172 P CB -0.195 31.489 31.700 -0.026 0.000 0.787 173 F N 0.158 120.285 119.950 0.296 0.000 2.134 173 F HA -0.192 4.279 4.527 -0.094 0.000 0.299 173 F C 1.964 177.785 175.800 0.035 0.000 1.097 173 F CA 1.381 59.469 58.000 0.147 0.000 1.264 173 F CB -0.511 38.545 39.000 0.093 0.000 1.001 173 F HN -0.249 nan 8.300 nan 0.000 0.479 174 I N 0.311 120.981 120.570 0.167 0.000 2.179 174 I HA -0.274 3.840 4.170 -0.093 0.000 0.242 174 I C 2.296 178.379 176.117 -0.056 0.000 1.088 174 I CA 1.874 63.199 61.300 0.042 0.000 1.357 174 I CB -1.963 36.087 38.000 0.083 0.000 1.051 174 I HN 0.182 nan 8.210 nan 0.000 0.409 175 T N 0.350 114.886 114.554 -0.031 0.000 2.720 175 T HA -0.147 4.147 4.350 -0.093 0.000 0.268 175 T C 2.190 176.823 174.700 -0.112 0.000 1.037 175 T CA 1.792 63.859 62.100 -0.054 0.000 1.144 175 T CB -0.266 68.582 68.868 -0.033 0.000 0.864 175 T HN 0.228 nan 8.240 nan 0.000 0.444 176 S N 0.652 116.249 115.700 -0.171 0.000 2.371 176 S HA 0.076 4.490 4.470 -0.093 0.000 0.224 176 S C 1.993 176.384 174.600 -0.348 0.000 1.029 176 S CA 0.815 58.865 58.200 -0.250 0.000 0.978 176 S CB -0.355 62.680 63.200 -0.274 0.000 0.833 176 S HN 0.453 nan 8.310 nan 0.000 0.466 177 M N 1.202 120.548 119.600 -0.424 0.000 2.065 177 M HA -0.134 4.291 4.480 -0.093 0.000 0.259 177 M C 1.884 178.057 176.300 -0.211 0.000 1.069 177 M CA 1.727 56.797 55.300 -0.382 0.000 1.110 177 M CB -0.365 32.041 32.600 -0.324 0.000 1.328 177 M HN 0.171 nan 8.290 nan 0.000 0.405 178 V N 0.493 120.327 119.914 -0.134 0.000 2.343 178 V HA -0.260 3.804 4.120 -0.093 0.000 0.247 178 V C 2.462 178.511 176.094 -0.075 0.000 1.051 178 V CA 1.856 64.112 62.300 -0.074 0.000 1.036 178 V CB -0.877 30.921 31.823 -0.042 0.000 0.654 178 V HN 0.498 nan 8.190 nan 0.000 0.451 179 R N -0.344 120.100 120.500 -0.093 0.000 2.096 179 R HA -0.132 4.152 4.340 -0.093 0.000 0.235 179 R C 2.384 178.659 176.300 -0.042 0.000 1.127 179 R CA 1.461 57.522 56.100 -0.065 0.000 0.968 179 R CB -0.458 29.800 30.300 -0.069 0.000 0.861 179 R HN 0.556 nan 8.270 nan 0.000 0.440 180 A N 1.073 123.810 122.820 -0.138 0.000 1.855 180 A HA -0.121 4.144 4.320 -0.093 0.000 0.215 180 A C 2.159 179.779 177.584 0.060 0.000 1.191 180 A CA 1.010 52.972 52.037 -0.124 0.000 0.613 180 A CB -0.592 17.948 19.000 -0.766 0.000 0.829 180 A HN 0.196 nan 8.150 nan 0.000 0.442 181 L N -0.463 120.759 121.223 -0.003 0.000 2.127 181 L HA -0.213 4.071 4.340 -0.093 0.000 0.211 181 L C 2.357 179.243 176.870 0.027 0.000 1.089 181 L CA 1.737 56.615 54.840 0.064 0.000 0.757 181 L CB -0.544 41.526 42.059 0.019 0.000 0.899 181 L HN 0.516 nan 8.230 nan 0.000 0.434 182 D N 0.041 120.440 120.400 -0.002 0.000 2.097 182 D HA -0.250 4.334 4.640 -0.093 0.000 0.197 182 D C 2.041 178.316 176.300 -0.041 0.000 0.984 182 D CA 1.243 55.231 54.000 -0.021 0.000 0.826 182 D CB 0.166 40.950 40.800 -0.026 0.000 0.973 182 D HN 0.245 nan 8.370 nan 0.000 0.460 183 E N 0.269 120.447 120.200 -0.037 0.000 2.058 183 E HA -0.154 4.141 4.350 -0.093 0.000 0.194 183 E C 1.884 178.336 176.600 -0.246 0.000 0.997 183 E CA 1.776 58.093 56.400 -0.138 0.000 0.801 183 E CB -0.664 28.958 29.700 -0.130 0.000 0.746 183 E HN 0.273 nan 8.360 nan 0.000 0.450 184 A N 0.592 123.327 122.820 -0.141 0.000 1.933 184 A HA -0.154 4.111 4.320 -0.093 0.000 0.218 184 A C 2.365 179.914 177.584 -0.057 0.000 1.175 184 A CA 1.769 53.735 52.037 -0.118 0.000 0.628 184 A CB -0.657 18.414 19.000 0.119 0.000 0.814 184 A HN 0.502 nan 8.150 nan 0.000 0.444 185 M N -0.543 119.035 119.600 -0.036 0.000 2.156 185 M HA -0.137 4.287 4.480 -0.093 0.000 0.264 185 M C 1.621 177.888 176.300 -0.055 0.000 1.067 185 M CA 1.616 56.905 55.300 -0.019 0.000 1.131 185 M CB -0.277 32.312 32.600 -0.018 0.000 1.368 185 M HN 0.389 nan 8.290 nan 0.000 0.416 186 N N 0.866 119.504 118.700 -0.103 0.000 2.084 186 N HA -0.187 4.497 4.740 -0.093 0.000 0.190 186 N C 1.502 176.895 175.510 -0.196 0.000 1.030 186 N CA 1.266 54.240 53.050 -0.126 0.000 0.849 186 N CB -0.474 37.936 38.487 -0.127 0.000 1.012 186 N HN 0.351 nan 8.380 nan 0.000 0.423 187 K N 0.630 120.828 120.400 -0.338 0.000 2.293 187 K HA -0.069 4.195 4.320 -0.093 0.000 0.204 187 K C 1.682 178.121 176.600 -0.269 0.000 1.045 187 K CA 0.735 56.701 56.287 -0.534 0.000 0.933 187 K CB -0.093 31.741 32.500 -1.111 0.000 0.736 187 K HN 0.149 nan 8.250 nan 0.000 0.463 188 L N 0.011 121.213 121.223 -0.034 0.000 2.313 188 L HA -0.106 4.178 4.340 -0.093 0.000 0.214 188 L C 1.161 178.071 176.870 0.067 0.000 1.119 188 L CA 0.906 55.832 54.840 0.143 0.000 0.809 188 L CB 0.036 42.183 42.059 0.147 0.000 0.933 188 L HN 0.121 nan 8.230 nan 0.000 0.449 189 Q N 0.522 120.317 119.800 -0.007 0.000 2.241 189 Q HA 0.249 4.533 4.340 -0.093 0.000 0.296 189 Q C -0.669 175.309 176.000 -0.037 0.000 0.889 189 Q CA -0.103 55.701 55.803 0.001 0.000 1.089 189 Q CB 0.577 29.312 28.738 -0.005 0.000 1.195 189 Q HN 0.207 nan 8.270 nan 0.000 0.451 190 R N -0.371 120.087 120.500 -0.070 0.000 2.514 190 R HA 0.440 4.724 4.340 -0.093 0.000 0.296 190 R C 0.151 176.408 176.300 -0.071 0.000 1.012 190 R CA -0.251 55.772 56.100 -0.129 0.000 0.897 190 R CB 1.487 31.560 30.300 -0.379 0.000 1.184 190 R HN 0.137 nan 8.270 nan 0.000 0.440 191 A N 3.386 126.200 122.820 -0.010 0.000 1.851 191 A HA -0.135 4.129 4.320 -0.093 0.000 0.216 191 A C 0.563 178.155 177.584 0.013 0.000 1.195 191 A CA 1.171 53.219 52.037 0.018 0.000 0.622 191 A CB -0.121 18.904 19.000 0.041 0.000 0.831 191 A HN 0.708 nan 8.150 nan 0.000 0.444 192 N N 0.175 118.895 118.700 0.033 0.000 2.706 192 N HA 0.234 4.918 4.740 -0.093 0.000 0.240 192 N C -2.509 172.994 175.510 -0.012 0.000 1.039 192 N CA -1.402 51.679 53.050 0.051 0.000 0.888 192 N CB 1.322 39.879 38.487 0.116 0.000 1.128 192 N HN 0.206 nan 8.380 nan 0.000 0.512 193 P HA -0.143 nan 4.420 nan 0.000 0.216 193 P C 0.377 177.640 177.300 -0.061 0.000 1.150 193 P CA 1.343 64.322 63.100 -0.202 0.000 0.843 193 P CB 0.475 32.100 31.700 -0.125 0.000 0.787 194 D N -0.678 119.738 120.400 0.026 0.000 2.340 194 D HA -0.008 4.576 4.640 -0.093 0.000 0.220 194 D C 0.272 176.638 176.300 0.110 0.000 1.039 194 D CA 0.204 54.241 54.000 0.062 0.000 0.866 194 D CB -0.477 40.349 40.800 0.044 0.000 0.913 194 D HN 0.220 nan 8.370 nan 0.000 0.523 195 D N 1.040 121.548 120.400 0.179 0.000 2.533 195 D HA -0.046 4.539 4.640 -0.093 0.000 0.236 195 D C -1.558 174.810 176.300 0.113 0.000 1.137 195 D CA -1.040 53.055 54.000 0.159 0.000 0.867 195 D CB 1.389 42.322 40.800 0.222 0.000 1.170 195 D HN -0.107 nan 8.370 nan 0.000 0.474 196 P HA -0.126 nan 4.420 nan 0.000 0.227 196 P C 0.524 177.771 177.300 -0.089 0.000 1.145 196 P CA 0.858 63.950 63.100 -0.014 0.000 0.769 196 P CB 0.115 31.803 31.700 -0.020 0.000 0.769 197 A N -1.773 120.912 122.820 -0.225 0.000 2.067 197 A HA -0.135 4.129 4.320 -0.093 0.000 0.219 197 A C 1.036 178.331 177.584 -0.481 0.000 1.158 197 A CA 1.072 52.849 52.037 -0.433 0.000 0.661 197 A CB -1.242 17.355 19.000 -0.671 0.000 0.801 197 A HN 0.226 nan 8.150 nan 0.000 0.452 198 Y N -0.354 119.923 120.300 -0.039 0.000 2.607 198 Y HA 0.152 4.648 4.550 -0.091 0.000 0.266 198 Y C 1.041 176.914 175.900 -0.046 0.000 1.178 198 Y CA -0.681 57.387 58.100 -0.054 0.000 1.226 198 Y CB 0.034 38.447 38.460 -0.078 0.000 1.144 198 Y HN 0.196 nan 8.280 nan 0.000 0.528 199 D N 0.731 121.166 120.400 0.058 0.000 2.178 199 D HA -0.175 4.409 4.640 -0.093 0.000 0.201 199 D C 2.003 178.324 176.300 0.035 0.000 0.980 199 D CA 1.229 55.254 54.000 0.042 0.000 0.842 199 D CB 0.169 40.980 40.800 0.018 0.000 0.948 199 D HN 0.353 nan 8.370 nan 0.000 0.472 200 E N 1.288 121.500 120.200 0.021 0.000 2.015 200 E HA -0.123 4.171 4.350 -0.093 0.000 0.191 200 E C 1.655 178.275 176.600 0.035 0.000 0.991 200 E CA 1.129 57.540 56.400 0.018 0.000 0.802 200 E CB -0.335 29.364 29.700 -0.001 0.000 0.759 200 E HN 0.213 nan 8.360 nan 0.000 0.447 201 N N 0.556 119.283 118.700 0.045 0.000 2.060 201 N HA -0.214 4.470 4.740 -0.093 0.000 0.195 201 N C 1.680 177.216 175.510 0.043 0.000 1.028 201 N CA 1.650 54.722 53.050 0.037 0.000 0.861 201 N CB -0.234 38.274 38.487 0.036 0.000 1.029 201 N HN 0.244 nan 8.380 nan 0.000 0.428 202 K N 0.780 121.206 120.400 0.044 0.000 2.217 202 K HA -0.027 4.237 4.320 -0.093 0.000 0.202 202 K C 2.197 178.871 176.600 0.124 0.000 1.051 202 K CA 0.343 56.673 56.287 0.072 0.000 0.952 202 K CB 0.026 32.554 32.500 0.047 0.000 0.736 202 K HN 0.164 nan 8.250 nan 0.000 0.453 203 R N 1.071 121.620 120.500 0.081 0.000 2.057 203 R HA -0.102 4.182 4.340 -0.093 0.000 0.229 203 R C 2.268 178.606 176.300 0.064 0.000 1.136 203 R CA 1.162 57.300 56.100 0.064 0.000 0.952 203 R CB 0.037 30.360 30.300 0.038 0.000 0.848 203 R HN 0.138 nan 8.270 nan 0.000 0.430 204 Q N 0.004 119.841 119.800 0.061 0.000 2.077 204 Q HA -0.224 4.060 4.340 -0.093 0.000 0.206 204 Q C 1.920 177.955 176.000 0.058 0.000 0.989 204 Q CA 1.705 57.534 55.803 0.044 0.000 0.853 204 Q CB -0.432 28.327 28.738 0.036 0.000 0.907 204 Q HN 0.279 nan 8.270 nan 0.000 0.418 205 F N 1.884 121.795 119.950 -0.064 0.000 2.065 205 F HA -0.289 4.181 4.527 -0.095 0.000 0.298 205 F C 2.330 178.087 175.800 -0.072 0.000 1.112 205 F CA 1.745 59.694 58.000 -0.085 0.000 1.212 205 F CB -0.162 38.799 39.000 -0.065 0.000 0.975 205 F HN 0.136 nan 8.300 nan 0.000 0.476 206 Q N 0.063 119.867 119.800 0.007 0.000 2.079 206 Q HA -0.225 4.059 4.340 -0.093 0.000 0.200 206 Q C 2.253 178.194 176.000 -0.098 0.000 0.974 206 Q CA 1.689 57.452 55.803 -0.068 0.000 0.840 206 Q CB -0.843 27.914 28.738 0.033 0.000 0.898 206 Q HN 0.624 nan 8.270 nan 0.000 0.430 207 E N 0.741 120.905 120.200 -0.060 0.000 2.118 207 E HA -0.201 4.093 4.350 -0.093 0.000 0.195 207 E C 1.205 177.739 176.600 -0.110 0.000 0.992 207 E CA 1.174 57.537 56.400 -0.062 0.000 0.804 207 E CB 0.218 29.897 29.700 -0.035 0.000 0.741 207 E HN 0.268 nan 8.360 nan 0.000 0.458 208 D N 0.346 120.643 120.400 -0.171 0.000 2.084 208 D HA -0.153 4.432 4.640 -0.093 0.000 0.194 208 D C 2.106 178.225 176.300 -0.302 0.000 0.990 208 D CA 1.025 54.875 54.000 -0.249 0.000 0.826 208 D CB -0.242 40.365 40.800 -0.321 0.000 0.971 208 D HN 0.308 nan 8.370 nan 0.000 0.453 209 I N 0.819 121.163 120.570 -0.377 0.000 2.264 209 I HA -0.282 3.832 4.170 -0.093 0.000 0.248 209 I C 2.372 178.413 176.117 -0.128 0.000 1.111 209 I CA 0.969 62.089 61.300 -0.299 0.000 1.382 209 I CB -0.115 37.702 38.000 -0.306 0.000 1.060 209 I HN -0.072 nan 8.210 nan 0.000 0.418 210 K N 1.171 121.509 120.400 -0.102 0.000 2.009 210 K HA -0.153 4.111 4.320 -0.093 0.000 0.210 210 K C 1.923 178.507 176.600 -0.028 0.000 1.049 210 K CA 1.703 57.964 56.287 -0.045 0.000 0.929 210 K CB -0.619 31.860 32.500 -0.035 0.000 0.714 210 K HN 0.075 nan 8.250 nan 0.000 0.440 211 V N 1.167 121.053 119.914 -0.047 0.000 2.252 211 V HA -0.348 3.716 4.120 -0.093 0.000 0.249 211 V C 2.438 178.556 176.094 0.040 0.000 1.056 211 V CA 2.424 64.717 62.300 -0.011 0.000 1.022 211 V CB -0.447 31.351 31.823 -0.041 0.000 0.641 211 V HN 0.419 nan 8.190 nan 0.000 0.445 212 M N -0.329 119.257 119.600 -0.024 0.000 2.073 212 M HA -0.225 4.200 4.480 -0.093 0.000 0.258 212 M C 2.159 178.554 176.300 0.159 0.000 1.070 212 M CA 1.997 57.348 55.300 0.084 0.000 1.103 212 M CB -0.709 31.846 32.600 -0.074 0.000 1.321 212 M HN 0.400 nan 8.290 nan 0.000 0.405 213 N N 0.333 119.076 118.700 0.072 0.000 2.244 213 N HA -0.139 4.545 4.740 -0.093 0.000 0.183 213 N C 1.131 176.658 175.510 0.029 0.000 1.016 213 N CA 1.196 54.278 53.050 0.053 0.000 0.866 213 N CB -0.351 38.154 38.487 0.031 0.000 0.980 213 N HN 0.352 nan 8.380 nan 0.000 0.430 214 D N 1.085 121.506 120.400 0.034 0.000 2.144 214 D HA -0.124 4.460 4.640 -0.093 0.000 0.199 214 D C 2.090 178.401 176.300 0.018 0.000 0.984 214 D CA 0.377 54.391 54.000 0.024 0.000 0.834 214 D CB -0.165 40.655 40.800 0.033 0.000 0.955 214 D HN 0.201 nan 8.370 nan 0.000 0.465 215 L N 0.560 121.820 121.223 0.061 0.000 2.027 215 L HA -0.162 4.122 4.340 -0.093 0.000 0.206 215 L C 2.333 179.119 176.870 -0.140 0.000 1.074 215 L CA 0.968 55.815 54.840 0.012 0.000 0.745 215 L CB -0.139 42.017 42.059 0.161 0.000 0.898 215 L HN -0.149 nan 8.230 nan 0.000 0.433 216 V N 0.076 119.940 119.914 -0.084 0.000 2.252 216 V HA -0.379 3.685 4.120 -0.093 0.000 0.249 216 V C 2.261 178.265 176.094 -0.149 0.000 1.056 216 V CA 2.140 64.353 62.300 -0.144 0.000 1.022 216 V CB -1.005 30.779 31.823 -0.064 0.000 0.641 216 V HN 0.505 nan 8.190 nan 0.000 0.445 217 D N 0.181 120.527 120.400 -0.090 0.000 2.133 217 D HA -0.235 4.350 4.640 -0.093 0.000 0.192 217 D C 2.195 178.437 176.300 -0.098 0.000 1.001 217 D CA 1.759 55.715 54.000 -0.074 0.000 0.844 217 D CB -0.307 40.469 40.800 -0.041 0.000 0.944 217 D HN 0.471 nan 8.370 nan 0.000 0.447 218 K N 0.044 120.368 120.400 -0.127 0.000 2.147 218 K HA -0.032 4.232 4.320 -0.093 0.000 0.205 218 K C 2.332 178.786 176.600 -0.243 0.000 1.049 218 K CA 0.515 56.718 56.287 -0.140 0.000 0.936 218 K CB 0.002 32.437 32.500 -0.108 0.000 0.722 218 K HN 0.204 nan 8.250 nan 0.000 0.446 219 I N 0.682 121.004 120.570 -0.412 0.000 2.202 219 I HA -0.261 3.853 4.170 -0.093 0.000 0.242 219 I C 2.153 178.176 176.117 -0.157 0.000 1.091 219 I CA 1.198 62.254 61.300 -0.407 0.000 1.368 219 I CB -0.301 37.383 38.000 -0.528 0.000 1.058 219 I HN 0.092 nan 8.210 nan 0.000 0.410 220 I N 1.098 121.592 120.570 -0.127 0.000 2.208 220 I HA -0.302 3.812 4.170 -0.093 0.000 0.245 220 I C 2.832 178.927 176.117 -0.037 0.000 1.097 220 I CA 1.474 62.739 61.300 -0.058 0.000 1.363 220 I CB -0.453 37.515 38.000 -0.053 0.000 1.051 220 I HN 0.198 nan 8.210 nan 0.000 0.413 221 A N 0.179 122.973 122.820 -0.043 0.000 1.898 221 A HA -0.249 4.015 4.320 -0.093 0.000 0.216 221 A C 1.860 179.441 177.584 -0.004 0.000 1.181 221 A CA 2.137 54.162 52.037 -0.021 0.000 0.620 221 A CB -0.667 18.322 19.000 -0.019 0.000 0.819 221 A HN 0.343 nan 8.150 nan 0.000 0.442 222 D N -1.658 118.743 120.400 0.003 0.000 2.348 222 D HA -0.028 4.556 4.640 -0.093 0.000 0.216 222 D C 2.040 178.361 176.300 0.035 0.000 0.970 222 D CA 0.626 54.650 54.000 0.040 0.000 0.889 222 D CB 0.073 40.944 40.800 0.117 0.000 0.912 222 D HN 0.270 nan 8.370 nan 0.000 0.524 223 R N 0.861 121.373 120.500 0.020 0.000 2.066 223 R HA 0.117 4.402 4.340 -0.093 0.000 0.224 223 R C 1.571 177.876 176.300 0.009 0.000 1.122 223 R CA 1.203 57.316 56.100 0.020 0.000 0.974 223 R CB -0.054 30.260 30.300 0.024 0.000 0.871 223 R HN -0.041 nan 8.270 nan 0.000 0.435 224 K N 0.054 120.456 120.400 0.003 0.000 2.211 224 K HA -0.087 4.178 4.320 -0.093 0.000 0.204 224 K C 1.869 178.469 176.600 0.000 0.000 1.047 224 K CA 1.278 57.565 56.287 -0.001 0.000 0.935 224 K CB -0.129 32.369 32.500 -0.004 0.000 0.728 224 K HN 0.232 nan 8.250 nan 0.000 0.452 225 A N 1.673 124.495 122.820 0.003 0.000 1.826 225 A HA -0.163 4.101 4.320 -0.093 0.000 0.214 225 A C 1.670 179.255 177.584 0.002 0.000 1.212 225 A CA 1.684 53.722 52.037 0.003 0.000 0.605 225 A CB -0.902 18.102 19.000 0.006 0.000 0.861 225 A HN 0.436 nan 8.150 nan 0.000 0.447 226 S N -1.846 113.857 115.700 0.005 0.000 4.105 226 S HA -0.110 4.304 4.470 -0.093 0.000 0.539 226 S C 2.247 176.846 174.600 -0.002 0.000 1.658 226 S CA 2.768 60.970 58.200 0.003 0.000 3.958 226 S CB -1.618 61.584 63.200 0.003 0.000 1.434 226 S HN 2.600 nan 8.310 nan 0.000 0.537 227 G N 0.034 108.832 108.800 -0.004 0.000 2.399 227 G HA2 -0.284 3.620 3.960 -0.093 0.000 0.216 227 G HA3 -0.284 3.620 3.960 -0.093 0.000 0.216 227 G C 0.771 175.666 174.900 -0.007 0.000 1.096 227 G CA 1.234 46.331 45.100 -0.006 0.000 0.650 227 G HN 0.934 nan 8.290 nan 0.000 0.512 228 E N 0.574 120.771 120.200 -0.005 0.000 2.000 228 E HA 0.005 4.300 4.350 -0.093 0.000 0.199 228 E C 0.597 177.194 176.600 -0.006 0.000 1.011 228 E CA 1.268 57.666 56.400 -0.004 0.000 0.836 228 E CB -0.142 29.557 29.700 -0.001 0.000 0.778 228 E HN 0.619 nan 8.360 nan 0.000 0.462 229 Q N -0.456 119.342 119.800 -0.004 0.000 3.217 229 Q HA -0.131 4.154 4.340 -0.093 0.000 0.027 229 Q C -1.301 174.694 176.000 -0.008 0.000 1.700 229 Q CA 0.360 56.159 55.803 -0.007 0.000 0.247 229 Q CB -0.250 28.479 28.738 -0.014 0.000 0.584 229 Q HN 0.179 nan 8.270 nan 0.000 0.322 230 S N 0.926 116.622 115.700 -0.007 0.000 2.751 230 S HA 0.521 4.935 4.470 -0.093 0.000 0.310 230 S C -0.536 174.057 174.600 -0.012 0.000 1.128 230 S CA -0.802 57.397 58.200 -0.002 0.000 0.931 230 S CB 1.614 64.823 63.200 0.014 0.000 1.177 230 S HN 0.666 nan 8.310 nan 0.000 0.530 231 D N 1.290 121.690 120.400 0.000 0.000 3.008 231 D HA 0.271 4.855 4.640 -0.093 0.000 0.312 231 D C -0.719 175.634 176.300 0.088 0.000 1.361 231 D CA -0.411 53.591 54.000 0.003 0.000 0.858 231 D CB -0.217 40.569 40.800 -0.023 0.000 1.098 231 D HN 0.517 nan 8.370 nan 0.000 0.482 232 D N -1.108 119.338 120.400 0.076 0.000 2.564 232 D HA 0.034 4.619 4.640 -0.093 0.000 0.273 232 D C 1.369 177.649 176.300 -0.033 0.000 1.192 232 D CA -0.765 53.270 54.000 0.058 0.000 1.080 232 D CB 0.285 41.079 40.800 -0.010 0.000 1.160 232 D HN -0.009 nan 8.370 nan 0.000 0.607 233 L N -0.606 120.427 121.223 -0.317 0.000 2.187 233 L HA -0.053 4.231 4.340 -0.093 0.000 0.213 233 L C 1.821 178.466 176.870 -0.376 0.000 1.100 233 L CA 1.464 55.983 54.840 -0.534 0.000 0.765 233 L CB -0.933 40.579 42.059 -0.912 0.000 0.904 233 L HN 0.548 nan 8.230 nan 0.000 0.437 234 L N -1.695 119.344 121.223 -0.307 0.000 2.209 234 L HA -0.039 4.245 4.340 -0.093 0.000 0.207 234 L C 2.214 179.076 176.870 -0.013 0.000 1.094 234 L CA 1.880 56.669 54.840 -0.085 0.000 0.790 234 L CB -0.849 41.242 42.059 0.053 0.000 0.932 234 L HN 0.241 nan 8.230 nan 0.000 0.447 235 T N -1.044 113.506 114.554 -0.007 0.000 2.652 235 T HA -0.223 4.071 4.350 -0.093 0.000 0.267 235 T C 1.716 176.386 174.700 -0.051 0.000 1.039 235 T CA 2.050 64.133 62.100 -0.027 0.000 1.153 235 T CB -0.506 68.330 68.868 -0.053 0.000 0.863 235 T HN 0.462 nan 8.240 nan 0.000 0.428 236 H N 0.777 119.782 119.070 -0.108 0.000 2.319 236 H HA 0.041 4.541 4.556 -0.093 0.000 0.299 236 H C 2.369 177.651 175.328 -0.076 0.000 1.092 236 H CA 1.488 57.475 56.048 -0.101 0.000 1.302 236 H CB -0.444 29.235 29.762 -0.139 0.000 1.373 236 H HN 0.249 nan 8.280 nan 0.000 0.497 237 M N -0.273 119.359 119.600 0.052 0.000 2.073 237 M HA -0.209 4.215 4.480 -0.093 0.000 0.258 237 M C 2.041 178.356 176.300 0.025 0.000 1.070 237 M CA 1.692 57.012 55.300 0.034 0.000 1.103 237 M CB -0.358 32.266 32.600 0.041 0.000 1.321 237 M HN 0.224 nan 8.290 nan 0.000 0.405 238 L N -0.754 120.476 121.223 0.011 0.000 2.131 238 L HA -0.147 4.138 4.340 -0.093 0.000 0.206 238 L C 1.921 178.782 176.870 -0.016 0.000 1.087 238 L CA 0.794 55.635 54.840 0.001 0.000 0.767 238 L CB -0.483 41.575 42.059 -0.002 0.000 0.917 238 L HN 0.398 nan 8.230 nan 0.000 0.441 239 N N -0.598 118.079 118.700 -0.039 0.000 2.397 239 N HA 0.066 4.750 4.740 -0.093 0.000 0.190 239 N C 0.992 176.465 175.510 -0.061 0.000 1.099 239 N CA 0.411 53.426 53.050 -0.059 0.000 0.876 239 N CB 0.400 38.832 38.487 -0.091 0.000 1.143 239 N HN 0.160 nan 8.380 nan 0.000 0.468 240 G N 1.136 109.900 108.800 -0.060 0.000 2.554 240 G HA2 0.240 4.144 3.960 -0.093 0.000 0.238 240 G HA3 0.240 4.144 3.960 -0.093 0.000 0.238 240 G C -0.274 174.616 174.900 -0.017 0.000 1.259 240 G CA 0.050 45.124 45.100 -0.043 0.000 0.843 240 G HN 0.047 nan 8.290 nan 0.000 0.582 241 K N 0.103 120.494 120.400 -0.014 0.000 2.371 241 K HA 0.224 4.488 4.320 -0.093 0.000 0.251 241 K C -1.248 175.353 176.600 0.002 0.000 0.934 241 K CA -0.812 55.473 56.287 -0.003 0.000 0.798 241 K CB 2.269 34.766 32.500 -0.004 0.000 1.204 241 K HN 0.530 nan 8.250 nan 0.000 0.427 242 D N 3.284 123.690 120.400 0.010 0.000 2.325 242 D HA 0.091 4.675 4.640 -0.093 0.000 0.251 242 D C -1.477 174.834 176.300 0.017 0.000 1.196 242 D CA -2.149 51.859 54.000 0.013 0.000 0.866 242 D CB 1.184 41.997 40.800 0.021 0.000 1.101 242 D HN 0.143 nan 8.370 nan 0.000 0.476 243 P HA -0.145 nan 4.420 nan 0.000 0.218 243 P C 0.778 178.095 177.300 0.028 0.000 1.149 243 P CA 0.986 64.097 63.100 0.019 0.000 0.817 243 P CB 0.344 32.055 31.700 0.018 0.000 0.785 244 E N -0.435 119.786 120.200 0.036 0.000 2.153 244 E HA -0.105 4.189 4.350 -0.093 0.000 0.194 244 E C 1.633 178.260 176.600 0.045 0.000 0.988 244 E CA 1.963 58.390 56.400 0.046 0.000 0.811 244 E CB -0.236 29.500 29.700 0.060 0.000 0.746 244 E HN 0.450 nan 8.360 nan 0.000 0.466 245 T N -5.129 109.450 114.554 0.041 0.000 2.955 245 T HA 0.360 4.654 4.350 -0.093 0.000 0.251 245 T C 1.547 176.266 174.700 0.031 0.000 1.002 245 T CA 0.503 62.627 62.100 0.040 0.000 0.970 245 T CB 1.128 70.024 68.868 0.047 0.000 1.091 245 T HN 0.244 nan 8.240 nan 0.000 0.495 246 G N 2.038 110.853 108.800 0.026 0.000 2.336 246 G HA2 -0.254 3.650 3.960 -0.093 0.000 0.233 246 G HA3 -0.254 3.650 3.960 -0.093 0.000 0.233 246 G C -0.038 174.873 174.900 0.017 0.000 1.053 246 G CA 0.118 45.229 45.100 0.019 0.000 0.625 246 G HN 0.757 nan 8.290 nan 0.000 0.511 247 E N 2.601 122.815 120.200 0.023 0.000 2.392 247 E HA 0.514 4.808 4.350 -0.093 0.000 0.259 247 E C -2.304 174.309 176.600 0.021 0.000 1.108 247 E CA -1.417 54.997 56.400 0.023 0.000 0.916 247 E CB 1.020 30.739 29.700 0.031 0.000 0.989 247 E HN 0.384 nan 8.360 nan 0.000 0.432 248 P HA 0.199 nan 4.420 nan 0.000 0.286 248 P C -0.590 176.728 177.300 0.029 0.000 1.292 248 P CA -0.704 62.408 63.100 0.019 0.000 0.842 248 P CB 0.759 32.465 31.700 0.011 0.000 1.207 249 L N 1.066 122.310 121.223 0.034 0.000 2.490 249 L HA 0.096 4.381 4.340 -0.093 0.000 0.274 249 L C 0.926 177.820 176.870 0.041 0.000 1.201 249 L CA -0.045 54.824 54.840 0.048 0.000 0.869 249 L CB -0.495 41.598 42.059 0.058 0.000 1.123 249 L HN 0.461 nan 8.230 nan 0.000 0.484 250 D N 0.424 120.852 120.400 0.047 0.000 2.358 250 D HA 0.023 4.607 4.640 -0.093 0.000 0.244 250 D C 0.475 176.790 176.300 0.026 0.000 1.163 250 D CA -0.592 53.429 54.000 0.035 0.000 0.945 250 D CB 0.699 41.523 40.800 0.040 0.000 1.152 250 D HN 0.356 nan 8.370 nan 0.000 0.451 251 D N -0.152 120.254 120.400 0.010 0.000 2.133 251 D HA -0.218 4.367 4.640 -0.093 0.000 0.195 251 D C 1.494 177.773 176.300 -0.034 0.000 0.997 251 D CA 1.212 55.207 54.000 -0.008 0.000 0.840 251 D CB -0.040 40.752 40.800 -0.014 0.000 0.947 251 D HN 0.734 nan 8.370 nan 0.000 0.452 252 E N 0.528 120.703 120.200 -0.041 0.000 2.023 252 E HA -0.203 4.091 4.350 -0.093 0.000 0.196 252 E C 1.967 178.483 176.600 -0.141 0.000 1.003 252 E CA 0.868 57.198 56.400 -0.116 0.000 0.809 252 E CB -0.104 29.563 29.700 -0.055 0.000 0.755 252 E HN 0.172 nan 8.360 nan 0.000 0.449 253 N N 0.535 119.257 118.700 0.037 0.000 2.223 253 N HA -0.169 4.515 4.740 -0.093 0.000 0.185 253 N C 2.129 177.717 175.510 0.131 0.000 1.016 253 N CA 0.990 54.140 53.050 0.167 0.000 0.863 253 N CB -0.125 38.468 38.487 0.177 0.000 0.983 253 N HN 0.233 nan 8.380 nan 0.000 0.429 254 I N 1.231 121.841 120.570 0.067 0.000 2.163 254 I HA -0.290 3.824 4.170 -0.093 0.000 0.243 254 I C 2.500 178.655 176.117 0.062 0.000 1.085 254 I CA 1.180 62.524 61.300 0.073 0.000 1.347 254 I CB -0.218 37.809 38.000 0.046 0.000 1.044 254 I HN 0.150 nan 8.210 nan 0.000 0.408 255 R N -0.318 120.168 120.500 -0.024 0.000 2.091 255 R HA -0.212 4.072 4.340 -0.093 0.000 0.238 255 R C 2.372 178.687 176.300 0.024 0.000 1.136 255 R CA 1.612 57.676 56.100 -0.059 0.000 0.959 255 R CB -0.655 29.541 30.300 -0.173 0.000 0.856 255 R HN 0.285 nan 8.270 nan 0.000 0.437 256 Y N 1.554 121.890 120.300 0.060 0.000 2.207 256 Y HA -0.195 4.301 4.550 -0.090 0.000 0.287 256 Y C 2.619 178.526 175.900 0.011 0.000 1.156 256 Y CA 0.998 59.127 58.100 0.047 0.000 1.182 256 Y CB -0.414 38.084 38.460 0.063 0.000 0.979 256 Y HN 0.065 nan 8.280 nan 0.000 0.521 257 Q N -0.248 119.695 119.800 0.238 0.000 2.119 257 Q HA -0.116 4.169 4.340 -0.093 0.000 0.201 257 Q C 2.524 178.702 176.000 0.297 0.000 0.972 257 Q CA 1.197 57.158 55.803 0.264 0.000 0.847 257 Q CB -0.515 28.421 28.738 0.330 0.000 0.903 257 Q HN 0.527 nan 8.270 nan 0.000 0.433 258 I N 0.531 121.221 120.570 0.200 0.000 2.142 258 I HA -0.292 3.822 4.170 -0.093 0.000 0.240 258 I C 2.311 178.438 176.117 0.017 0.000 1.078 258 I CA 1.067 62.410 61.300 0.072 0.000 1.343 258 I CB -0.316 37.620 38.000 -0.106 0.000 1.046 258 I HN 0.111 nan 8.210 nan 0.000 0.405 259 I N 0.326 120.930 120.570 0.057 0.000 2.208 259 I HA -0.324 3.791 4.170 -0.093 0.000 0.245 259 I C 2.535 178.588 176.117 -0.107 0.000 1.097 259 I CA 1.666 63.034 61.300 0.112 0.000 1.363 259 I CB -0.480 37.659 38.000 0.232 0.000 1.051 259 I HN 0.271 nan 8.210 nan 0.000 0.413 260 T N 0.515 114.842 114.554 -0.379 0.000 2.595 260 T HA -0.194 4.100 4.350 -0.093 0.000 0.264 260 T C 1.657 176.146 174.700 -0.351 0.000 1.058 260 T CA 1.676 63.257 62.100 -0.865 0.000 1.166 260 T CB -0.545 67.925 68.868 -0.663 0.000 0.863 260 T HN 0.158 nan 8.240 nan 0.000 0.415 261 F N 0.874 120.813 119.950 -0.018 0.000 2.269 261 F HA 0.072 4.544 4.527 -0.092 0.000 0.301 261 F C 2.097 178.008 175.800 0.186 0.000 1.082 261 F CA 0.594 58.673 58.000 0.132 0.000 1.360 261 F CB -0.450 38.700 39.000 0.250 0.000 1.041 261 F HN 0.085 nan 8.300 nan 0.000 0.512 262 L N -0.657 120.748 121.223 0.303 0.000 2.044 262 L HA -0.192 4.092 4.340 -0.093 0.000 0.205 262 L C 2.264 179.357 176.870 0.372 0.000 1.075 262 L CA 1.276 56.269 54.840 0.254 0.000 0.747 262 L CB -0.538 41.542 42.059 0.036 0.000 0.903 262 L HN 0.102 nan 8.230 nan 0.000 0.435 263 I N -0.146 120.633 120.570 0.349 0.000 2.162 263 I HA -0.219 3.896 4.170 -0.093 0.000 0.238 263 I C 2.721 178.931 176.117 0.155 0.000 1.076 263 I CA 1.213 62.719 61.300 0.343 0.000 1.353 263 I CB -0.463 37.836 38.000 0.498 0.000 1.063 263 I HN 0.143 nan 8.210 nan 0.000 0.408 264 A N 0.629 123.525 122.820 0.126 0.000 2.067 264 A HA -0.053 4.211 4.320 -0.093 0.000 0.219 264 A C 2.158 179.825 177.584 0.137 0.000 1.158 264 A CA 1.606 53.693 52.037 0.083 0.000 0.661 264 A CB -1.113 17.926 19.000 0.065 0.000 0.801 264 A HN 0.512 nan 8.150 nan 0.000 0.452 265 G N -1.885 107.030 108.800 0.191 0.000 3.088 265 G HA2 0.270 4.174 3.960 -0.093 0.000 0.212 265 G HA3 0.270 4.174 3.960 -0.093 0.000 0.212 265 G C 0.743 175.851 174.900 0.347 0.000 1.173 265 G CA 1.069 46.329 45.100 0.267 0.000 0.779 265 G HN 0.889 nan 8.290 nan 0.000 0.540 266 H N -2.310 116.887 119.070 0.212 0.000 2.237 266 H HA 0.140 4.640 4.556 -0.093 0.000 0.187 266 H C 1.767 177.193 175.328 0.164 0.000 0.879 266 H CA 0.821 56.983 56.048 0.190 0.000 0.932 266 H CB -0.108 29.732 29.762 0.130 0.000 1.159 266 H HN 0.064 nan 8.280 nan 0.000 0.388 267 E N 1.665 121.379 120.200 -0.811 0.000 2.048 267 E HA -0.201 4.093 4.350 -0.093 0.000 0.202 267 E C 2.091 178.631 176.600 -0.099 0.000 1.021 267 E CA 3.422 59.483 56.400 -0.566 0.000 0.825 267 E CB -0.713 28.751 29.700 -0.392 0.000 0.756 267 E HN 0.678 nan 8.360 nan 0.000 0.454 268 T N -2.891 111.660 114.554 -0.005 0.000 2.962 268 T HA -0.084 4.210 4.350 -0.093 0.000 0.270 268 T C 1.854 176.646 174.700 0.153 0.000 1.088 268 T CA 1.548 63.700 62.100 0.088 0.000 1.127 268 T CB -0.655 68.273 68.868 0.101 0.000 0.883 268 T HN 0.143 nan 8.240 nan 0.000 0.493 269 T N 1.428 116.091 114.554 0.183 0.000 2.978 269 T HA 0.029 4.323 4.350 -0.093 0.000 0.262 269 T C 2.245 177.074 174.700 0.216 0.000 1.063 269 T CA 1.028 63.268 62.100 0.233 0.000 1.140 269 T CB -0.416 68.619 68.868 0.280 0.000 0.886 269 T HN 0.490 nan 8.240 nan 0.000 0.470 270 S N 0.930 116.748 115.700 0.197 0.000 2.382 270 S HA -0.034 4.380 4.470 -0.093 0.000 0.228 270 S C 2.356 177.051 174.600 0.157 0.000 1.027 270 S CA 1.621 59.928 58.200 0.178 0.000 0.991 270 S CB -0.855 62.457 63.200 0.186 0.000 0.823 270 S HN 0.571 nan 8.310 nan 0.000 0.469 271 G N 1.860 110.760 108.800 0.167 0.000 2.433 271 G HA2 -0.157 3.747 3.960 -0.093 0.000 0.216 271 G HA3 -0.157 3.747 3.960 -0.093 0.000 0.216 271 G C 1.380 176.515 174.900 0.391 0.000 1.186 271 G CA 1.101 46.336 45.100 0.224 0.000 0.779 271 G HN 0.522 nan 8.290 nan 0.000 0.543 272 L N 0.574 122.011 121.223 0.356 0.000 1.990 272 L HA -0.027 4.258 4.340 -0.093 0.000 0.213 272 L C 2.728 179.805 176.870 0.345 0.000 1.072 272 L CA 1.620 56.682 54.840 0.369 0.000 0.755 272 L CB -0.632 41.590 42.059 0.272 0.000 0.889 272 L HN 0.227 nan 8.230 nan 0.000 0.432 273 L N -1.008 120.371 121.223 0.261 0.000 2.012 273 L HA -0.231 4.053 4.340 -0.093 0.000 0.210 273 L C 2.506 179.510 176.870 0.224 0.000 1.073 273 L CA 1.573 56.547 54.840 0.224 0.000 0.748 273 L CB -0.619 41.551 42.059 0.186 0.000 0.891 273 L HN 0.325 nan 8.230 nan 0.000 0.431 274 S N -0.362 115.447 115.700 0.183 0.000 2.356 274 S HA -0.161 4.253 4.470 -0.093 0.000 0.223 274 S C 1.766 176.440 174.600 0.124 0.000 1.032 274 S CA 1.344 59.628 58.200 0.140 0.000 1.005 274 S CB -0.448 62.742 63.200 -0.017 0.000 0.867 274 S HN 0.213 nan 8.310 nan 0.000 0.449 275 F N 1.979 122.026 119.950 0.162 0.000 2.171 275 F HA -0.070 4.401 4.527 -0.093 0.000 0.300 275 F C 2.549 178.546 175.800 0.329 0.000 1.090 275 F CA 0.677 58.787 58.000 0.183 0.000 1.293 275 F CB -0.864 38.314 39.000 0.297 0.000 1.013 275 F HN 0.183 nan 8.300 nan 0.000 0.486 276 A N -0.390 122.718 122.820 0.479 0.000 1.873 276 A HA -0.141 4.123 4.320 -0.093 0.000 0.215 276 A C 2.099 179.830 177.584 0.245 0.000 1.186 276 A CA 1.410 53.681 52.037 0.390 0.000 0.616 276 A CB -1.068 18.117 19.000 0.307 0.000 0.823 276 A HN 0.320 nan 8.150 nan 0.000 0.442 277 L N -1.406 119.946 121.223 0.215 0.000 2.141 277 L HA -0.114 4.170 4.340 -0.093 0.000 0.209 277 L C 2.264 179.247 176.870 0.188 0.000 1.094 277 L CA 2.169 57.089 54.840 0.134 0.000 0.763 277 L CB -0.872 41.240 42.059 0.090 0.000 0.908 277 L HN 0.561 nan 8.230 nan 0.000 0.437 278 Y N -0.521 119.783 120.300 0.007 0.000 2.070 278 Y HA -0.327 4.168 4.550 -0.092 0.000 0.280 278 Y C 2.113 177.808 175.900 -0.342 0.000 1.148 278 Y CA 2.164 59.973 58.100 -0.485 0.000 1.125 278 Y CB -0.752 37.143 38.460 -0.941 0.000 0.975 278 Y HN 0.173 nan 8.280 nan 0.000 0.492 279 F N -0.033 119.685 119.950 -0.386 0.000 2.234 279 F HA -0.149 4.322 4.527 -0.093 0.000 0.299 279 F C 2.220 177.610 175.800 -0.683 0.000 1.087 279 F CA 1.152 58.684 58.000 -0.780 0.000 1.340 279 F CB -0.726 37.516 39.000 -1.264 0.000 1.031 279 F HN 0.101 nan 8.300 nan 0.000 0.500 280 L N -0.226 120.871 121.223 -0.211 0.000 1.994 280 L HA -0.211 4.073 4.340 -0.093 0.000 0.208 280 L C 2.628 179.473 176.870 -0.041 0.000 1.071 280 L CA 1.571 56.377 54.840 -0.057 0.000 0.745 280 L CB -0.978 41.103 42.059 0.037 0.000 0.892 280 L HN 0.142 nan 8.230 nan 0.000 0.431 281 V N -3.052 116.829 119.914 -0.055 0.000 2.594 281 V HA -0.179 3.885 4.120 -0.093 0.000 0.253 281 V C 2.291 178.338 176.094 -0.078 0.000 1.069 281 V CA 1.381 63.676 62.300 -0.007 0.000 1.082 281 V CB -0.652 31.217 31.823 0.078 0.000 0.680 281 V HN 0.332 nan 8.190 nan 0.000 0.469 282 K N 1.168 121.431 120.400 -0.229 0.000 2.366 282 K HA 0.138 4.402 4.320 -0.093 0.000 0.198 282 K C 0.437 176.989 176.600 -0.080 0.000 1.044 282 K CA 0.472 56.627 56.287 -0.221 0.000 0.973 282 K CB -0.310 31.915 32.500 -0.459 0.000 0.767 282 K HN 0.629 nan 8.250 nan 0.000 0.475 283 N N 1.290 119.966 118.700 -0.039 0.000 2.841 283 N HA 0.145 4.830 4.740 -0.093 0.000 0.257 283 N C -2.425 173.145 175.510 0.100 0.000 1.396 283 N CA -1.150 51.943 53.050 0.071 0.000 0.823 283 N CB 1.695 40.280 38.487 0.164 0.000 1.162 283 N HN -0.169 nan 8.380 nan 0.000 0.503 284 P HA -0.132 nan 4.420 nan 0.000 0.219 284 P C 0.980 178.318 177.300 0.063 0.000 1.146 284 P CA 1.366 64.486 63.100 0.033 0.000 0.808 284 P CB 0.285 31.958 31.700 -0.045 0.000 0.779 285 H N -1.437 117.696 119.070 0.105 0.000 2.357 285 H HA -0.066 4.435 4.556 -0.093 0.000 0.301 285 H C 1.790 177.204 175.328 0.143 0.000 1.082 285 H CA 0.815 56.925 56.048 0.104 0.000 1.342 285 H CB -0.265 29.552 29.762 0.092 0.000 1.389 285 H HN -0.132 nan 8.280 nan 0.000 0.511 286 V N 0.700 120.818 119.914 0.340 0.000 2.358 286 V HA -0.220 3.844 4.120 -0.093 0.000 0.246 286 V C 2.350 178.667 176.094 0.371 0.000 1.047 286 V CA 1.320 63.866 62.300 0.410 0.000 1.035 286 V CB -0.498 31.617 31.823 0.488 0.000 0.658 286 V HN 0.309 nan 8.190 nan 0.000 0.452 287 L N 0.258 121.640 121.223 0.264 0.000 2.043 287 L HA -0.248 4.037 4.340 -0.093 0.000 0.212 287 L C 2.361 179.356 176.870 0.208 0.000 1.075 287 L CA 2.060 57.033 54.840 0.222 0.000 0.752 287 L CB -0.746 41.412 42.059 0.164 0.000 0.891 287 L HN 0.367 nan 8.230 nan 0.000 0.432 288 Q N -1.017 118.886 119.800 0.170 0.000 2.137 288 Q HA -0.189 4.095 4.340 -0.093 0.000 0.198 288 Q C 2.252 178.299 176.000 0.078 0.000 0.960 288 Q CA 1.307 57.185 55.803 0.124 0.000 0.847 288 Q CB -0.071 28.732 28.738 0.110 0.000 0.915 288 Q HN 0.466 nan 8.270 nan 0.000 0.448 289 K N 0.584 121.009 120.400 0.041 0.000 2.097 289 K HA -0.146 4.118 4.320 -0.093 0.000 0.206 289 K C 1.889 178.358 176.600 -0.218 0.000 1.049 289 K CA 1.191 57.353 56.287 -0.207 0.000 0.933 289 K CB -0.060 32.177 32.500 -0.439 0.000 0.717 289 K HN 0.183 nan 8.250 nan 0.000 0.442 290 A N 0.788 123.707 122.820 0.165 0.000 1.854 290 A HA -0.009 4.255 4.320 -0.093 0.000 0.214 290 A C 2.337 180.046 177.584 0.209 0.000 1.192 290 A CA 1.554 53.813 52.037 0.369 0.000 0.611 290 A CB -0.994 18.282 19.000 0.460 0.000 0.832 290 A HN 0.412 nan 8.150 nan 0.000 0.442 291 A N 0.044 122.973 122.820 0.183 0.000 1.873 291 A HA -0.268 3.996 4.320 -0.093 0.000 0.218 291 A C 1.884 179.524 177.584 0.094 0.000 1.193 291 A CA 2.067 54.195 52.037 0.151 0.000 0.629 291 A CB -0.799 18.292 19.000 0.151 0.000 0.826 291 A HN 0.629 nan 8.150 nan 0.000 0.447 292 E N -0.851 119.384 120.200 0.057 0.000 2.097 292 E HA -0.250 4.044 4.350 -0.093 0.000 0.196 292 E C 2.113 178.726 176.600 0.022 0.000 1.000 292 E CA 1.451 57.864 56.400 0.023 0.000 0.804 292 E CB -0.166 29.529 29.700 -0.007 0.000 0.740 292 E HN 0.813 nan 8.360 nan 0.000 0.454 293 E N 0.328 120.545 120.200 0.029 0.000 2.077 293 E HA -0.229 4.066 4.350 -0.093 0.000 0.193 293 E C 2.049 178.690 176.600 0.068 0.000 0.989 293 E CA 0.982 57.412 56.400 0.050 0.000 0.800 293 E CB -0.074 29.681 29.700 0.092 0.000 0.746 293 E HN 0.248 nan 8.360 nan 0.000 0.452 294 A N 1.351 124.226 122.820 0.091 0.000 1.877 294 A HA -0.138 4.126 4.320 -0.093 0.000 0.216 294 A C 2.418 180.035 177.584 0.055 0.000 1.186 294 A CA 2.023 54.115 52.037 0.090 0.000 0.620 294 A CB -0.866 18.210 19.000 0.125 0.000 0.822 294 A HN 0.426 nan 8.150 nan 0.000 0.443 295 A N -0.160 122.683 122.820 0.038 0.000 1.858 295 A HA -0.186 4.079 4.320 -0.093 0.000 0.216 295 A C 2.265 179.853 177.584 0.007 0.000 1.190 295 A CA 1.960 54.001 52.037 0.006 0.000 0.617 295 A CB -0.581 18.418 19.000 -0.002 0.000 0.827 295 A HN 0.597 nan 8.150 nan 0.000 0.443 296 R N -0.449 120.060 120.500 0.015 0.000 2.083 296 R HA -0.126 4.158 4.340 -0.093 0.000 0.237 296 R C 1.839 178.150 176.300 0.019 0.000 1.137 296 R CA 2.177 58.285 56.100 0.013 0.000 0.951 296 R CB -0.429 29.879 30.300 0.013 0.000 0.851 296 R HN 0.303 nan 8.270 nan 0.000 0.434 297 V N 1.173 121.104 119.914 0.028 0.000 2.331 297 V HA -0.070 3.994 4.120 -0.093 0.000 0.242 297 V C 1.389 177.503 176.094 0.033 0.000 1.034 297 V CA 1.029 63.349 62.300 0.032 0.000 1.027 297 V CB -0.220 31.626 31.823 0.039 0.000 0.667 297 V HN 0.230 nan 8.190 nan 0.000 0.457 298 L N 2.291 123.536 121.223 0.037 0.000 2.384 298 L HA 0.109 4.393 4.340 -0.093 0.000 0.258 298 L C 1.299 178.187 176.870 0.030 0.000 1.266 298 L CA -0.154 54.713 54.840 0.044 0.000 1.162 298 L CB 0.346 42.443 42.059 0.062 0.000 1.375 298 L HN 0.294 nan 8.230 nan 0.000 0.420 299 V N -3.159 116.771 119.914 0.027 0.000 2.951 299 V HA 0.062 4.127 4.120 -0.093 0.000 0.255 299 V C 0.736 176.842 176.094 0.021 0.000 1.088 299 V CA 0.508 62.819 62.300 0.017 0.000 1.109 299 V CB -0.327 31.505 31.823 0.015 0.000 0.724 299 V HN 0.436 nan 8.190 nan 0.000 0.471 300 D N 1.077 121.499 120.400 0.037 0.000 2.294 300 D HA 0.337 4.921 4.640 -0.093 0.000 0.250 300 D C -1.650 174.683 176.300 0.054 0.000 1.058 300 D CA -2.066 51.959 54.000 0.042 0.000 0.950 300 D CB 1.129 41.960 40.800 0.051 0.000 1.158 300 D HN 0.039 nan 8.370 nan 0.000 0.453 301 P HA -0.128 nan 4.420 nan 0.000 0.216 301 P C 0.255 177.602 177.300 0.078 0.000 1.153 301 P CA 1.201 64.339 63.100 0.064 0.000 0.858 301 P CB 0.173 31.899 31.700 0.043 0.000 0.789 302 V N -6.310 113.643 119.914 0.065 0.000 2.715 302 V HA 0.638 4.702 4.120 -0.093 0.000 0.310 302 V C -2.882 173.268 176.094 0.093 0.000 1.054 302 V CA -3.187 59.153 62.300 0.065 0.000 0.928 302 V CB 1.382 33.230 31.823 0.042 0.000 1.007 302 V HN -0.243 nan 8.190 nan 0.000 0.437 303 P HA 0.313 nan 4.420 nan 0.000 0.271 303 P C -0.156 177.305 177.300 0.268 0.000 1.216 303 P CA 0.141 63.331 63.100 0.149 0.000 0.776 303 P CB 0.763 32.544 31.700 0.135 0.000 0.881 304 S N 2.005 117.832 115.700 0.211 0.000 2.713 304 S HA 0.224 4.638 4.470 -0.093 0.000 0.283 304 S C 0.883 175.489 174.600 0.010 0.000 1.161 304 S CA -0.369 57.953 58.200 0.204 0.000 0.999 304 S CB 0.288 63.556 63.200 0.113 0.000 1.039 304 S HN 0.446 nan 8.310 nan 0.000 0.548 305 Y N 1.298 121.347 120.300 -0.418 0.000 2.128 305 Y HA -0.134 4.360 4.550 -0.093 0.000 0.284 305 Y C 2.479 178.295 175.900 -0.140 0.000 1.154 305 Y CA 2.217 59.978 58.100 -0.565 0.000 1.149 305 Y CB -0.148 38.058 38.460 -0.423 0.000 0.976 305 Y HN 0.654 nan 8.280 nan 0.000 0.505 306 K N 0.560 121.020 120.400 0.100 0.000 2.057 306 K HA -0.210 4.054 4.320 -0.093 0.000 0.207 306 K C 2.010 178.611 176.600 0.001 0.000 1.049 306 K CA 1.942 58.277 56.287 0.079 0.000 0.931 306 K CB -0.313 32.243 32.500 0.094 0.000 0.714 306 K HN 0.542 nan 8.250 nan 0.000 0.440 307 Q N 0.023 119.827 119.800 0.007 0.000 2.096 307 Q HA -0.126 4.158 4.340 -0.093 0.000 0.204 307 Q C 2.079 178.064 176.000 -0.026 0.000 0.982 307 Q CA 1.566 57.375 55.803 0.010 0.000 0.850 307 Q CB -0.051 28.711 28.738 0.040 0.000 0.901 307 Q HN 0.062 nan 8.270 nan 0.000 0.422 308 V N 1.380 121.244 119.914 -0.083 0.000 2.332 308 V HA -0.281 3.783 4.120 -0.093 0.000 0.248 308 V C 2.089 178.088 176.094 -0.159 0.000 1.055 308 V CA 1.661 63.860 62.300 -0.169 0.000 1.038 308 V CB -0.521 31.071 31.823 -0.386 0.000 0.651 308 V HN 0.302 nan 8.190 nan 0.000 0.450 309 K N 0.060 120.365 120.400 -0.158 0.000 2.152 309 K HA -0.179 4.085 4.320 -0.093 0.000 0.206 309 K C 2.068 178.655 176.600 -0.022 0.000 1.048 309 K CA 1.119 57.356 56.287 -0.083 0.000 0.933 309 K CB -0.363 32.108 32.500 -0.048 0.000 0.721 309 K HN 0.534 nan 8.250 nan 0.000 0.447 310 Q N 0.415 120.209 119.800 -0.009 0.000 2.369 310 Q HA 0.014 4.298 4.340 -0.093 0.000 0.206 310 Q C 0.973 176.990 176.000 0.029 0.000 0.963 310 Q CA 0.409 56.222 55.803 0.017 0.000 0.894 310 Q CB -0.112 28.640 28.738 0.023 0.000 0.965 310 Q HN 0.339 nan 8.270 nan 0.000 0.475 311 L N 2.097 123.331 121.223 0.017 0.000 2.376 311 L HA 0.043 4.327 4.340 -0.093 0.000 0.250 311 L C 1.511 178.412 176.870 0.053 0.000 1.335 311 L CA -0.021 54.845 54.840 0.043 0.000 1.214 311 L CB -0.023 42.053 42.059 0.029 0.000 1.395 311 L HN 0.016 nan 8.230 nan 0.000 0.424 312 K N 0.729 121.174 120.400 0.076 0.000 2.031 312 K HA -0.175 4.089 4.320 -0.093 0.000 0.205 312 K C 1.749 178.405 176.600 0.094 0.000 1.049 312 K CA 1.239 57.571 56.287 0.075 0.000 0.939 312 K CB -0.001 32.548 32.500 0.082 0.000 0.717 312 K HN 0.376 nan 8.250 nan 0.000 0.438 313 Y N 1.646 121.964 120.300 0.030 0.000 2.293 313 Y HA -0.216 4.278 4.550 -0.092 0.000 0.291 313 Y C 1.877 177.806 175.900 0.048 0.000 1.137 313 Y CA 0.895 59.018 58.100 0.039 0.000 1.202 313 Y CB -0.000 38.490 38.460 0.051 0.000 0.990 313 Y HN -0.232 nan 8.280 nan 0.000 0.537 314 V N -0.344 119.636 119.914 0.110 0.000 2.358 314 V HA -0.248 3.816 4.120 -0.093 0.000 0.246 314 V C 2.626 178.708 176.094 -0.020 0.000 1.047 314 V CA 1.815 64.150 62.300 0.059 0.000 1.035 314 V CB -1.583 30.301 31.823 0.102 0.000 0.658 314 V HN 0.578 nan 8.190 nan 0.000 0.452 315 G N -0.578 108.206 108.800 -0.026 0.000 2.446 315 G HA2 -0.317 3.587 3.960 -0.093 0.000 0.217 315 G HA3 -0.317 3.587 3.960 -0.093 0.000 0.217 315 G C 1.664 176.471 174.900 -0.156 0.000 1.168 315 G CA 1.269 46.337 45.100 -0.054 0.000 0.771 315 G HN 0.414 nan 8.290 nan 0.000 0.551 316 M N -0.119 119.350 119.600 -0.217 0.000 2.149 316 M HA -0.087 4.337 4.480 -0.093 0.000 0.261 316 M C 2.674 178.722 176.300 -0.420 0.000 1.064 316 M CA 0.891 55.982 55.300 -0.348 0.000 1.102 316 M CB -0.200 32.219 32.600 -0.301 0.000 1.369 316 M HN 0.144 nan 8.290 nan 0.000 0.408 317 V N 0.618 120.326 119.914 -0.344 0.000 2.295 317 V HA -0.279 3.785 4.120 -0.093 0.000 0.246 317 V C 2.205 178.291 176.094 -0.013 0.000 1.049 317 V CA 1.724 63.941 62.300 -0.138 0.000 1.024 317 V CB -0.627 31.221 31.823 0.042 0.000 0.648 317 V HN 0.453 nan 8.190 nan 0.000 0.447 318 L N 0.167 121.381 121.223 -0.015 0.000 1.989 318 L HA -0.190 4.094 4.340 -0.093 0.000 0.211 318 L C 2.460 179.317 176.870 -0.023 0.000 1.071 318 L CA 1.726 56.599 54.840 0.055 0.000 0.749 318 L CB -0.895 41.215 42.059 0.086 0.000 0.890 318 L HN 0.348 nan 8.230 nan 0.000 0.431 319 N N -0.108 118.453 118.700 -0.232 0.000 2.205 319 N HA -0.223 4.462 4.740 -0.093 0.000 0.186 319 N C 1.845 177.007 175.510 -0.580 0.000 1.015 319 N CA 1.271 54.057 53.050 -0.440 0.000 0.862 319 N CB -0.168 37.624 38.487 -1.158 0.000 0.986 319 N HN 0.356 nan 8.380 nan 0.000 0.429 320 E N 0.774 120.632 120.200 -0.569 0.000 2.216 320 E HA 0.110 4.404 4.350 -0.093 0.000 0.192 320 E C 1.684 178.138 176.600 -0.243 0.000 0.988 320 E CA 0.766 56.891 56.400 -0.459 0.000 0.834 320 E CB -0.129 29.126 29.700 -0.742 0.000 0.772 320 E HN 0.273 nan 8.360 nan 0.000 0.479 321 A N 0.445 123.288 122.820 0.040 0.000 1.897 321 A HA -0.038 4.227 4.320 -0.093 0.000 0.215 321 A C 2.134 179.796 177.584 0.131 0.000 1.181 321 A CA 1.043 53.232 52.037 0.255 0.000 0.620 321 A CB -0.571 18.684 19.000 0.426 0.000 0.821 321 A HN 0.338 nan 8.150 nan 0.000 0.443 322 L N -1.068 120.222 121.223 0.112 0.000 2.376 322 L HA -0.083 4.201 4.340 -0.093 0.000 0.219 322 L C 2.654 179.617 176.870 0.155 0.000 1.133 322 L CA 0.901 55.812 54.840 0.118 0.000 0.816 322 L CB -0.378 41.762 42.059 0.135 0.000 0.933 322 L HN 0.453 nan 8.230 nan 0.000 0.449 323 R N 0.689 121.240 120.500 0.086 0.000 2.056 323 R HA -0.113 4.172 4.340 -0.093 0.000 0.227 323 R C 2.334 178.547 176.300 -0.145 0.000 1.149 323 R CA 1.325 57.350 56.100 -0.126 0.000 0.937 323 R CB -0.196 29.864 30.300 -0.399 0.000 0.835 323 R HN 0.225 nan 8.270 nan 0.000 0.430 324 L N -1.124 119.923 121.223 -0.294 0.000 2.017 324 L HA -0.114 4.170 4.340 -0.093 0.000 0.208 324 L C 0.524 176.904 176.870 -0.818 0.000 1.073 324 L CA 1.144 55.667 54.840 -0.528 0.000 0.745 324 L CB -0.135 41.654 42.059 -0.451 0.000 0.894 324 L HN 0.298 nan 8.230 nan 0.000 0.432 325 W N 0.163 121.360 121.300 -0.172 0.000 2.291 325 W HA 0.294 4.897 4.660 -0.094 0.000 0.288 325 W C -2.277 174.046 176.519 -0.327 0.000 0.976 325 W CA -1.853 55.246 57.345 -0.410 0.000 1.744 325 W CB 0.485 29.264 29.460 -1.136 0.000 1.815 325 W HN -0.198 nan 8.180 nan 0.000 0.396 326 P HA 0.015 nan 4.420 nan 0.000 0.271 326 P C 1.036 178.359 177.300 0.039 0.000 1.233 326 P CA 0.539 63.649 63.100 0.016 0.000 0.764 326 P CB 1.281 32.982 31.700 0.001 0.000 0.825 327 T N 0.178 114.758 114.554 0.044 0.000 3.035 327 T HA 0.065 4.359 4.350 -0.093 0.000 0.268 327 T C 1.039 175.788 174.700 0.081 0.000 1.109 327 T CA 0.433 62.602 62.100 0.115 0.000 1.119 327 T CB -0.102 68.868 68.868 0.169 0.000 0.900 327 T HN 0.464 nan 8.240 nan 0.000 0.503 328 A N 3.053 125.898 122.820 0.043 0.000 2.801 328 A HA 0.572 4.836 4.320 -0.093 0.000 0.344 328 A C -1.258 176.368 177.584 0.070 0.000 1.322 328 A CA -1.667 50.414 52.037 0.074 0.000 0.913 328 A CB 0.790 19.861 19.000 0.120 0.000 1.140 328 A HN 0.163 nan 8.150 nan 0.000 0.487 329 P HA 0.029 nan 4.420 nan 0.000 0.228 329 P C 0.417 177.734 177.300 0.029 0.000 1.151 329 P CA 1.538 64.669 63.100 0.052 0.000 0.770 329 P CB 0.289 32.036 31.700 0.078 0.000 0.786 330 A N -0.509 122.350 122.820 0.064 0.000 2.572 330 A HA 0.689 4.953 4.320 -0.093 0.000 0.295 330 A C -1.200 176.466 177.584 0.136 0.000 1.072 330 A CA -0.688 51.366 52.037 0.027 0.000 0.691 330 A CB 0.971 19.977 19.000 0.009 0.000 1.291 330 A HN 0.083 nan 8.150 nan 0.000 0.404 331 F N -0.514 119.384 119.950 -0.088 0.000 2.643 331 F HA 0.893 5.362 4.527 -0.096 0.000 0.314 331 F C -0.268 175.443 175.800 -0.147 0.000 1.096 331 F CA -0.776 57.160 58.000 -0.107 0.000 0.953 331 F CB 1.464 40.392 39.000 -0.121 0.000 1.345 331 F HN 0.618 nan 8.300 nan 0.000 0.468 332 S N 1.222 116.922 115.700 -0.000 0.000 2.600 332 S HA 0.920 5.334 4.470 -0.093 0.000 0.300 332 S C -1.408 173.174 174.600 -0.029 0.000 1.087 332 S CA -0.589 57.538 58.200 -0.123 0.000 0.965 332 S CB 1.329 64.460 63.200 -0.115 0.000 1.089 332 S HN 0.719 nan 8.310 nan 0.000 0.496 333 L N 3.215 124.395 121.223 -0.072 0.000 2.466 333 L HA 0.549 4.834 4.340 -0.093 0.000 0.258 333 L C -1.348 175.576 176.870 0.091 0.000 0.973 333 L CA -1.017 53.816 54.840 -0.013 0.000 0.826 333 L CB 1.944 43.924 42.059 -0.132 0.000 1.372 333 L HN 0.826 nan 8.230 nan 0.000 0.409 334 Y N 0.661 121.049 120.300 0.146 0.000 2.528 334 Y HA 0.893 5.407 4.550 -0.060 0.000 0.335 334 Y C -0.026 176.067 175.900 0.322 0.000 1.093 334 Y CA -1.407 56.801 58.100 0.181 0.000 1.134 334 Y CB 1.356 39.903 38.460 0.145 0.000 1.253 334 Y HN 0.601 nan 8.280 nan 0.000 0.478 335 A N 3.305 126.348 122.820 0.371 0.000 2.404 335 A HA 0.249 4.513 4.320 -0.093 0.000 0.273 335 A C 0.794 178.398 177.584 0.034 0.000 1.144 335 A CA -0.587 51.502 52.037 0.087 0.000 0.806 335 A CB 0.128 19.190 19.000 0.103 0.000 1.080 335 A HN 1.001 nan 8.150 nan 0.000 0.509 336 K N 0.795 121.061 120.400 -0.223 0.000 2.057 336 K HA -0.071 4.194 4.320 -0.093 0.000 0.207 336 K C 0.335 176.906 176.600 -0.048 0.000 1.049 336 K CA 1.228 57.464 56.287 -0.085 0.000 0.931 336 K CB 0.073 32.467 32.500 -0.177 0.000 0.714 336 K HN 0.756 nan 8.250 nan 0.000 0.440 337 E N 0.128 120.251 120.200 -0.129 0.000 2.445 337 E HA 0.166 4.460 4.350 -0.093 0.000 0.273 337 E C -1.324 175.225 176.600 -0.086 0.000 0.961 337 E CA -0.699 55.647 56.400 -0.090 0.000 0.807 337 E CB 1.004 30.643 29.700 -0.102 0.000 1.362 337 E HN -0.044 nan 8.360 nan 0.000 0.453 338 D N 1.025 121.394 120.400 -0.051 0.000 2.450 338 D HA 0.248 4.833 4.640 -0.093 0.000 0.247 338 D C -0.109 176.161 176.300 -0.050 0.000 1.162 338 D CA 0.870 54.851 54.000 -0.032 0.000 0.879 338 D CB 0.749 41.539 40.800 -0.017 0.000 1.163 338 D HN 0.188 nan 8.370 nan 0.000 0.472 339 T N 0.291 114.827 114.554 -0.031 0.000 2.802 339 T HA 0.384 4.678 4.350 -0.093 0.000 0.311 339 T C -1.525 173.199 174.700 0.040 0.000 1.405 339 T CA -0.674 61.409 62.100 -0.028 0.000 1.016 339 T CB 1.141 69.939 68.868 -0.116 0.000 1.352 339 T HN -0.029 nan 8.240 nan 0.000 0.498 340 V N 3.993 123.936 119.914 0.049 0.000 2.328 340 V HA 0.522 4.586 4.120 -0.093 0.000 0.278 340 V C -0.041 176.124 176.094 0.119 0.000 1.021 340 V CA -0.792 61.553 62.300 0.076 0.000 0.838 340 V CB 0.921 32.765 31.823 0.035 0.000 0.999 340 V HN 0.774 nan 8.190 nan 0.000 0.447 341 L N 5.312 126.645 121.223 0.182 0.000 2.319 341 L HA 0.714 4.999 4.340 -0.093 0.000 0.280 341 L C 1.148 178.140 176.870 0.202 0.000 1.099 341 L CA 1.532 56.500 54.840 0.213 0.000 0.828 341 L CB 0.588 42.777 42.059 0.216 0.000 1.150 341 L HN 0.926 nan 8.230 nan 0.000 0.442 342 G N 2.989 111.874 108.800 0.142 0.000 2.189 342 G HA2 -0.166 3.738 3.960 -0.093 0.000 0.267 342 G HA3 -0.166 3.738 3.960 -0.093 0.000 0.267 342 G C 1.096 176.008 174.900 0.020 0.000 0.975 342 G CA 0.510 45.673 45.100 0.105 0.000 0.644 342 G HN 2.071 nan 8.290 nan 0.000 0.537 343 G N -0.404 108.402 108.800 0.009 0.000 2.162 343 G HA2 -0.155 3.749 3.960 -0.093 0.000 0.260 343 G HA3 -0.155 3.749 3.960 -0.093 0.000 0.260 343 G C 0.717 175.555 174.900 -0.104 0.000 0.976 343 G CA 1.616 46.696 45.100 -0.033 0.000 0.655 343 G HN 1.806 nan 8.290 nan 0.000 0.533 344 E N -1.845 118.234 120.200 -0.201 0.000 2.633 344 E HA 0.221 4.515 4.350 -0.093 0.000 0.214 344 E C -0.405 175.893 176.600 -0.503 0.000 0.898 344 E CA -0.329 55.826 56.400 -0.408 0.000 1.422 344 E CB 0.518 29.863 29.700 -0.593 0.000 1.398 344 E HN 0.448 nan 8.360 nan 0.000 0.752 345 Y N 2.471 122.785 120.300 0.023 0.000 2.388 345 Y HA 0.466 4.960 4.550 -0.093 0.000 0.328 345 Y C -2.590 173.329 175.900 0.032 0.000 0.963 345 Y CA -3.165 54.949 58.100 0.024 0.000 1.240 345 Y CB 1.361 39.833 38.460 0.020 0.000 1.118 345 Y HN -0.081 nan 8.280 nan 0.000 0.484 346 P HA 0.270 nan 4.420 nan 0.000 0.281 346 P C -0.809 176.557 177.300 0.108 0.000 1.252 346 P CA -0.122 63.038 63.100 0.099 0.000 0.778 346 P CB 1.015 32.750 31.700 0.059 0.000 0.895 347 L N 2.321 123.605 121.223 0.102 0.000 2.346 347 L HA 0.447 4.731 4.340 -0.093 0.000 0.276 347 L C 0.721 177.632 176.870 0.067 0.000 1.006 347 L CA -0.826 54.073 54.840 0.097 0.000 0.817 347 L CB 1.765 43.913 42.059 0.148 0.000 1.272 347 L HN 0.264 nan 8.230 nan 0.000 0.421 348 E N 1.621 121.854 120.200 0.056 0.000 2.349 348 E HA 0.164 4.458 4.350 -0.093 0.000 0.262 348 E C -0.509 176.119 176.600 0.047 0.000 1.088 348 E CA -0.696 55.727 56.400 0.038 0.000 0.899 348 E CB 1.196 30.913 29.700 0.027 0.000 1.044 348 E HN 0.318 nan 8.360 nan 0.000 0.420 349 K N 0.436 120.853 120.400 0.029 0.000 2.447 349 K HA 0.030 4.294 4.320 -0.093 0.000 0.281 349 K C 0.580 177.216 176.600 0.060 0.000 1.031 349 K CA 1.039 57.350 56.287 0.039 0.000 1.019 349 K CB 0.035 32.542 32.500 0.011 0.000 0.918 349 K HN 0.747 nan 8.250 nan 0.000 0.476 350 G N 3.154 112.038 108.800 0.140 0.000 2.175 350 G HA2 -0.210 3.694 3.960 -0.093 0.000 0.244 350 G HA3 -0.210 3.694 3.960 -0.093 0.000 0.244 350 G C -0.384 174.598 174.900 0.136 0.000 0.982 350 G CA 0.067 45.242 45.100 0.126 0.000 0.641 350 G HN 0.722 nan 8.290 nan 0.000 0.527 351 D N 1.536 122.017 120.400 0.136 0.000 2.443 351 D HA 0.410 4.995 4.640 -0.093 0.000 0.239 351 D C 0.691 177.068 176.300 0.128 0.000 1.136 351 D CA 0.554 54.617 54.000 0.104 0.000 0.879 351 D CB 0.543 41.395 40.800 0.087 0.000 1.195 351 D HN 0.546 nan 8.370 nan 0.000 0.443 352 E N 1.405 121.635 120.200 0.050 0.000 2.156 352 E HA 0.391 4.685 4.350 -0.093 0.000 0.279 352 E C -0.444 176.086 176.600 -0.117 0.000 0.965 352 E CA -0.561 55.844 56.400 0.009 0.000 0.789 352 E CB 1.297 30.986 29.700 -0.019 0.000 1.098 352 E HN 0.244 nan 8.360 nan 0.000 0.397 353 L N 3.331 124.450 121.223 -0.174 0.000 2.307 353 L HA 0.442 4.726 4.340 -0.093 0.000 0.284 353 L C -0.223 176.400 176.870 -0.412 0.000 1.023 353 L CA -0.657 53.986 54.840 -0.328 0.000 0.810 353 L CB 1.114 42.930 42.059 -0.405 0.000 1.231 353 L HN 0.412 nan 8.230 nan 0.000 0.423 354 M N 3.437 122.695 119.600 -0.568 0.000 2.205 354 M HA 0.338 4.763 4.480 -0.093 0.000 0.344 354 M C -0.830 175.148 176.300 -0.537 0.000 1.085 354 M CA -0.635 54.290 55.300 -0.625 0.000 1.001 354 M CB 1.894 33.882 32.600 -1.020 0.000 1.626 354 M HN 0.177 nan 8.290 nan 0.000 0.442 355 V N 5.683 125.235 119.914 -0.603 0.000 2.353 355 V HA 0.153 4.217 4.120 -0.093 0.000 0.264 355 V C 0.036 175.896 176.094 -0.391 0.000 1.049 355 V CA -0.636 61.299 62.300 -0.608 0.000 0.896 355 V CB 0.991 32.152 31.823 -1.103 0.000 1.025 355 V HN 0.576 nan 8.190 nan 0.000 0.475 356 L N 6.948 128.053 121.223 -0.198 0.000 2.404 356 L HA 0.342 4.626 4.340 -0.093 0.000 0.277 356 L C 1.172 177.945 176.870 -0.162 0.000 1.184 356 L CA 0.699 55.479 54.840 -0.099 0.000 1.013 356 L CB -0.143 41.913 42.059 -0.005 0.000 1.318 356 L HN 0.564 nan 8.230 nan 0.000 0.435 357 I N 4.819 125.264 120.570 -0.208 0.000 2.151 357 I HA -0.217 3.898 4.170 -0.093 0.000 0.243 357 I C -0.414 175.443 176.117 -0.433 0.000 1.080 357 I CA 1.284 62.374 61.300 -0.350 0.000 1.339 357 I CB -1.330 36.488 38.000 -0.304 0.000 1.039 357 I HN 0.517 nan 8.210 nan 0.000 0.409 358 P HA -0.168 nan 4.420 nan 0.000 0.220 358 P C 1.444 178.628 177.300 -0.195 0.000 1.148 358 P CA 1.423 64.380 63.100 -0.238 0.000 0.803 358 P CB -0.074 31.506 31.700 -0.201 0.000 0.782 359 Q N -0.517 119.204 119.800 -0.131 0.000 2.123 359 Q HA -0.041 4.243 4.340 -0.093 0.000 0.196 359 Q C 2.282 178.270 176.000 -0.020 0.000 0.958 359 Q CA 0.630 56.394 55.803 -0.064 0.000 0.841 359 Q CB -1.157 27.569 28.738 -0.020 0.000 0.915 359 Q HN 0.187 nan 8.270 nan 0.000 0.455 360 L N 0.944 122.140 121.223 -0.044 0.000 2.021 360 L HA -0.233 4.051 4.340 -0.093 0.000 0.215 360 L C 1.747 178.752 176.870 0.226 0.000 1.074 360 L CA 2.026 56.894 54.840 0.046 0.000 0.760 360 L CB -0.888 41.153 42.059 -0.030 0.000 0.889 360 L HN 0.323 nan 8.230 nan 0.000 0.433 361 H N -1.167 117.948 119.070 0.075 0.000 2.567 361 H HA 0.056 4.556 4.556 -0.092 0.000 0.276 361 H C 0.922 176.120 175.328 -0.216 0.000 1.016 361 H CA 0.181 56.231 56.048 0.003 0.000 1.186 361 H CB 0.094 29.797 29.762 -0.098 0.000 1.351 361 H HN 0.376 nan 8.280 nan 0.000 0.605 362 R N 0.401 120.924 120.500 0.038 0.000 2.596 362 R HA 0.025 4.309 4.340 -0.093 0.000 0.369 362 R C -0.503 175.870 176.300 0.121 0.000 1.042 362 R CA -0.247 55.849 56.100 -0.007 0.000 1.120 362 R CB 0.689 30.943 30.300 -0.076 0.000 1.353 362 R HN 0.085 nan 8.270 nan 0.000 0.564 363 D N 1.877 122.421 120.400 0.240 0.000 2.368 363 D HA -0.020 4.564 4.640 -0.093 0.000 0.268 363 D C 0.654 177.087 176.300 0.222 0.000 1.298 363 D CA 0.525 54.647 54.000 0.204 0.000 0.938 363 D CB 0.829 41.745 40.800 0.193 0.000 1.101 363 D HN 0.020 nan 8.370 nan 0.000 0.509 364 K N 1.330 121.810 120.400 0.133 0.000 2.209 364 K HA -0.114 4.150 4.320 -0.093 0.000 0.204 364 K C 1.738 178.382 176.600 0.073 0.000 1.048 364 K CA 1.364 57.717 56.287 0.109 0.000 0.940 364 K CB -0.007 32.533 32.500 0.067 0.000 0.729 364 K HN 0.524 nan 8.250 nan 0.000 0.451 365 T N -0.992 113.591 114.554 0.049 0.000 3.113 365 T HA 0.010 4.305 4.350 -0.093 0.000 0.263 365 T C 1.561 176.234 174.700 -0.044 0.000 1.143 365 T CA 0.495 62.599 62.100 0.007 0.000 1.090 365 T CB 0.027 68.900 68.868 0.008 0.000 0.922 365 T HN -0.037 nan 8.240 nan 0.000 0.521 366 I N -1.756 118.774 120.570 -0.067 0.000 3.443 366 I HA 0.307 4.421 4.170 -0.093 0.000 0.277 366 I C 1.509 177.394 176.117 -0.388 0.000 1.169 366 I CA 0.074 61.208 61.300 -0.277 0.000 1.419 366 I CB -0.853 36.909 38.000 -0.396 0.000 1.331 366 I HN 0.289 nan 8.210 nan 0.000 0.458 367 W N 1.720 122.979 121.300 -0.069 0.000 2.812 367 W HA 0.439 5.042 4.660 -0.094 0.000 0.263 367 W C 1.347 177.811 176.519 -0.093 0.000 1.284 367 W CA 1.091 58.371 57.345 -0.109 0.000 1.430 367 W CB 0.328 29.721 29.460 -0.112 0.000 1.088 367 W HN 0.273 nan 8.180 nan 0.000 0.623 368 G N 0.108 108.981 108.800 0.123 0.000 2.306 368 G HA2 -0.211 3.693 3.960 -0.093 0.000 0.262 368 G HA3 -0.211 3.693 3.960 -0.093 0.000 0.262 368 G C -0.368 174.573 174.900 0.067 0.000 1.263 368 G CA -0.044 45.096 45.100 0.067 0.000 1.088 368 G HN -0.078 nan 8.290 nan 0.000 0.489 369 D N 0.276 120.703 120.400 0.044 0.000 2.389 369 D HA 0.107 4.692 4.640 -0.093 0.000 0.206 369 D C 1.033 177.353 176.300 0.033 0.000 1.055 369 D CA 0.973 54.995 54.000 0.037 0.000 0.856 369 D CB 0.169 40.985 40.800 0.026 0.000 0.957 369 D HN 0.450 nan 8.370 nan 0.000 0.509 370 D N 0.775 121.194 120.400 0.032 0.000 2.894 370 D HA -0.043 4.541 4.640 -0.093 0.000 0.248 370 D C 1.684 177.984 176.300 -0.001 0.000 1.291 370 D CA -0.137 53.875 54.000 0.020 0.000 0.840 370 D CB -0.037 40.775 40.800 0.020 0.000 1.044 370 D HN 0.062 nan 8.370 nan 0.000 0.484 371 V N -1.865 118.045 119.914 -0.006 0.000 2.490 371 V HA -0.144 3.920 4.120 -0.093 0.000 0.250 371 V C 1.652 177.681 176.094 -0.108 0.000 1.061 371 V CA 1.101 63.360 62.300 -0.069 0.000 1.064 371 V CB -0.503 31.288 31.823 -0.053 0.000 0.670 371 V HN 0.061 nan 8.190 nan 0.000 0.461 372 E N 0.446 120.619 120.200 -0.044 0.000 2.511 372 E HA 0.076 4.370 4.350 -0.093 0.000 0.196 372 E C 0.480 177.100 176.600 0.034 0.000 1.066 372 E CA 0.145 56.538 56.400 -0.012 0.000 0.871 372 E CB -0.015 29.704 29.700 0.033 0.000 0.863 372 E HN 0.702 nan 8.360 nan 0.000 0.520 373 E N 0.045 120.250 120.200 0.009 0.000 2.283 373 E HA 0.167 4.461 4.350 -0.093 0.000 0.271 373 E C -0.642 175.965 176.600 0.011 0.000 1.031 373 E CA -0.720 55.712 56.400 0.053 0.000 0.868 373 E CB 0.746 30.474 29.700 0.048 0.000 1.094 373 E HN -0.041 nan 8.360 nan 0.000 0.401 374 F N 2.645 122.548 119.950 -0.078 0.000 2.351 374 F HA 0.239 4.710 4.527 -0.093 0.000 0.362 374 F C 0.223 175.982 175.800 -0.069 0.000 1.131 374 F CA -0.250 57.645 58.000 -0.174 0.000 1.187 374 F CB 0.252 39.136 39.000 -0.193 0.000 1.434 374 F HN 0.048 nan 8.300 nan 0.000 0.553 375 R N 7.259 127.547 120.500 -0.353 0.000 2.415 375 R HA 0.281 4.566 4.340 -0.093 0.000 0.292 375 R C -2.220 173.891 176.300 -0.316 0.000 1.295 375 R CA -1.726 54.245 56.100 -0.215 0.000 1.137 375 R CB 1.223 31.477 30.300 -0.076 0.000 1.135 375 R HN 0.292 nan 8.270 nan 0.000 0.560 376 P HA -0.141 nan 4.420 nan 0.000 0.220 376 P C 0.242 177.493 177.300 -0.082 0.000 1.144 376 P CA 1.064 63.953 63.100 -0.352 0.000 0.800 376 P CB 0.418 31.805 31.700 -0.521 0.000 0.772 377 E N -0.789 119.400 120.200 -0.017 0.000 2.401 377 E HA -0.132 4.162 4.350 -0.093 0.000 0.199 377 E C 1.864 178.473 176.600 0.015 0.000 1.023 377 E CA 0.586 57.015 56.400 0.048 0.000 0.859 377 E CB -0.559 29.182 29.700 0.068 0.000 0.780 377 E HN 0.240 nan 8.360 nan 0.000 0.523 378 R N -0.656 119.831 120.500 -0.023 0.000 2.139 378 R HA -0.133 4.151 4.340 -0.093 0.000 0.243 378 R C 0.982 177.152 176.300 -0.216 0.000 1.145 378 R CA 1.164 57.203 56.100 -0.102 0.000 0.976 378 R CB -0.231 29.980 30.300 -0.147 0.000 0.866 378 R HN 0.210 nan 8.270 nan 0.000 0.449 379 F N 0.774 120.676 119.950 -0.080 0.000 2.727 379 F HA 0.118 4.589 4.527 -0.094 0.000 0.302 379 F C 0.370 176.133 175.800 -0.062 0.000 1.097 379 F CA -0.218 57.724 58.000 -0.095 0.000 1.330 379 F CB 0.126 39.022 39.000 -0.174 0.000 1.084 379 F HN -0.140 nan 8.300 nan 0.000 0.578 380 E N 2.156 122.404 120.200 0.081 0.000 2.188 380 E HA -0.100 4.194 4.350 -0.093 0.000 0.243 380 E C -0.520 176.105 176.600 0.043 0.000 1.269 380 E CA -0.008 56.431 56.400 0.066 0.000 0.979 380 E CB -0.814 28.917 29.700 0.052 0.000 1.076 380 E HN 0.306 nan 8.360 nan 0.000 0.452 381 N N 2.940 121.676 118.700 0.060 0.000 2.472 381 N HA -0.177 4.508 4.740 -0.093 0.000 0.294 381 N C -2.311 173.214 175.510 0.025 0.000 1.496 381 N CA 0.105 53.183 53.050 0.046 0.000 0.716 381 N CB -0.458 38.049 38.487 0.033 0.000 0.993 381 N HN 0.344 nan 8.380 nan 0.000 0.470 382 P HA -0.156 nan 4.420 nan 0.000 0.210 382 P C 1.315 178.596 177.300 -0.032 0.000 1.192 382 P CA 1.640 64.750 63.100 0.016 0.000 0.913 382 P CB -0.131 31.627 31.700 0.096 0.000 0.774 383 S N 0.216 115.911 115.700 -0.009 0.000 2.649 383 S HA -0.377 4.038 4.470 -0.093 0.000 0.330 383 S C 1.888 176.453 174.600 -0.058 0.000 1.316 383 S CA 2.013 60.199 58.200 -0.024 0.000 1.114 383 S CB -1.915 61.278 63.200 -0.012 0.000 0.846 383 S HN 0.317 nan 8.310 nan 0.000 0.479 384 A N 1.166 123.938 122.820 -0.079 0.000 2.066 384 A HA 0.371 4.635 4.320 -0.093 0.000 0.218 384 A C 1.119 178.604 177.584 -0.164 0.000 1.157 384 A CA 0.719 52.691 52.037 -0.109 0.000 0.670 384 A CB -0.608 18.327 19.000 -0.109 0.000 0.804 384 A HN 0.720 nan 8.150 nan 0.000 0.453 385 I N 1.893 122.346 120.570 -0.196 0.000 2.581 385 I HA 0.090 4.204 4.170 -0.093 0.000 0.285 385 I C -2.031 173.962 176.117 -0.206 0.000 1.129 385 I CA -1.600 59.524 61.300 -0.292 0.000 1.397 385 I CB 0.434 38.244 38.000 -0.317 0.000 1.399 385 I HN 0.095 nan 8.210 nan 0.000 0.537 386 P HA -0.044 nan 4.420 nan 0.000 0.267 386 P C -0.464 176.771 177.300 -0.109 0.000 1.201 386 P CA -0.253 62.756 63.100 -0.151 0.000 0.775 386 P CB 0.406 32.011 31.700 -0.158 0.000 0.854 387 Q N 1.233 120.967 119.800 -0.109 0.000 2.337 387 Q HA -0.021 4.263 4.340 -0.093 0.000 0.270 387 Q C -0.071 175.856 176.000 -0.120 0.000 1.002 387 Q CA 0.171 55.854 55.803 -0.200 0.000 0.888 387 Q CB -0.223 28.339 28.738 -0.293 0.000 1.222 387 Q HN 0.547 nan 8.270 nan 0.000 0.400 388 H N 0.470 119.594 119.070 0.089 0.000 2.862 388 H HA -0.267 4.234 4.556 -0.091 0.000 0.290 388 H C 0.418 175.833 175.328 0.146 0.000 1.211 388 H CA 0.276 56.396 56.048 0.119 0.000 1.140 388 H CB -1.356 28.460 29.762 0.090 0.000 1.341 388 H HN 0.662 nan 8.280 nan 0.000 0.392 389 A N -0.012 122.945 122.820 0.228 0.000 1.997 389 A HA 0.232 4.497 4.320 -0.093 0.000 0.212 389 A C 0.512 178.433 177.584 0.562 0.000 1.178 389 A CA 0.715 52.898 52.037 0.244 0.000 0.698 389 A CB 0.432 19.408 19.000 -0.040 0.000 0.842 389 A HN 0.286 nan 8.150 nan 0.000 0.458 390 F N 0.864 121.047 119.950 0.388 0.000 2.513 390 F HA 0.491 4.963 4.527 -0.091 0.000 0.358 390 F C -0.308 175.794 175.800 0.503 0.000 1.118 390 F CA -0.925 57.378 58.000 0.505 0.000 1.037 390 F CB 1.160 40.441 39.000 0.468 0.000 1.276 390 F HN -0.112 nan 8.300 nan 0.000 0.446 391 K N 7.223 127.809 120.400 0.311 0.000 3.237 391 K HA 0.236 4.500 4.320 -0.093 0.000 0.197 391 K C -2.332 174.246 176.600 -0.037 0.000 1.133 391 K CA -1.173 55.177 56.287 0.104 0.000 0.944 391 K CB 0.863 33.508 32.500 0.242 0.000 0.952 391 K HN 0.324 nan 8.250 nan 0.000 0.515 392 P HA 0.028 nan 4.420 nan 0.000 0.253 392 P C -0.019 176.950 177.300 -0.552 0.000 1.260 392 P CA 0.351 63.249 63.100 -0.336 0.000 0.800 392 P CB 0.011 31.424 31.700 -0.478 0.000 1.162 393 F N -0.279 119.592 119.950 -0.131 0.000 2.775 393 F HA 0.428 4.899 4.527 -0.094 0.000 0.313 393 F C 1.613 177.265 175.800 -0.248 0.000 1.121 393 F CA 0.445 58.369 58.000 -0.126 0.000 1.206 393 F CB 0.422 39.378 39.000 -0.072 0.000 1.052 393 F HN 0.044 nan 8.300 nan 0.000 0.524 394 G N 1.633 110.253 108.800 -0.298 0.000 2.542 394 G HA2 -0.224 3.680 3.960 -0.093 0.000 0.235 394 G HA3 -0.224 3.680 3.960 -0.093 0.000 0.235 394 G C -0.982 173.586 174.900 -0.554 0.000 1.286 394 G CA -0.265 44.340 45.100 -0.825 0.000 0.904 394 G HN 0.459 nan 8.290 nan 0.000 0.577 395 N N -0.452 117.924 118.700 -0.541 0.000 2.405 395 N HA 0.682 5.367 4.740 -0.093 0.000 0.274 395 N C 0.551 175.973 175.510 -0.146 0.000 1.170 395 N CA 1.685 54.593 53.050 -0.236 0.000 0.848 395 N CB 1.452 39.837 38.487 -0.170 0.000 1.629 395 N HN 2.505 nan 8.380 nan 0.000 0.481 396 G N 1.728 110.505 108.800 -0.039 0.000 2.564 396 G HA2 -0.357 3.547 3.960 -0.093 0.000 0.273 396 G HA3 -0.357 3.547 3.960 -0.093 0.000 0.273 396 G C 0.566 175.458 174.900 -0.014 0.000 1.242 396 G CA 0.741 45.831 45.100 -0.017 0.000 0.951 396 G HN 0.837 nan 8.290 nan 0.000 0.564 397 Q N -0.438 119.352 119.800 -0.016 0.000 2.369 397 Q HA 0.130 4.414 4.340 -0.093 0.000 0.206 397 Q C 1.971 178.007 176.000 0.060 0.000 0.963 397 Q CA 1.150 56.979 55.803 0.044 0.000 0.894 397 Q CB 0.058 28.831 28.738 0.059 0.000 0.965 397 Q HN 0.393 nan 8.270 nan 0.000 0.475 398 R N 0.877 121.316 120.500 -0.102 0.000 2.320 398 R HA 0.349 4.634 4.340 -0.093 0.000 0.211 398 R C 0.284 176.470 176.300 -0.190 0.000 0.931 398 R CA 0.361 56.357 56.100 -0.173 0.000 1.071 398 R CB -0.385 29.721 30.300 -0.324 0.000 1.025 398 R HN 0.333 nan 8.270 nan 0.000 0.495 399 A N 0.463 123.206 122.820 -0.127 0.000 2.327 399 A HA 0.081 4.345 4.320 -0.093 0.000 0.255 399 A C 0.336 177.863 177.584 -0.096 0.000 1.099 399 A CA -0.429 51.523 52.037 -0.141 0.000 0.801 399 A CB 0.309 19.270 19.000 -0.066 0.000 1.062 399 A HN 0.437 nan 8.150 nan 0.000 0.496 400 C N 1.281 120.543 119.300 -0.064 0.000 2.596 400 C HA 0.115 4.519 4.460 -0.093 0.000 0.414 400 C C 1.724 176.668 174.990 -0.077 0.000 1.396 400 C CA 0.401 59.403 59.018 -0.026 0.000 1.698 400 C CB -1.569 26.296 27.740 0.208 0.000 2.572 400 C HN 0.761 nan 8.230 nan 0.000 0.604 401 I N 4.010 124.492 120.570 -0.147 0.000 2.852 401 I HA 0.163 4.277 4.170 -0.093 0.000 0.264 401 I C 1.937 177.707 176.117 -0.579 0.000 1.179 401 I CA 1.295 62.421 61.300 -0.290 0.000 1.480 401 I CB -0.051 37.788 38.000 -0.267 0.000 1.111 401 I HN 0.894 nan 8.210 nan 0.000 0.441 402 G N -0.049 108.505 108.800 -0.411 0.000 3.448 402 G HA2 -0.037 3.867 3.960 -0.093 0.000 0.261 402 G HA3 -0.037 3.867 3.960 -0.093 0.000 0.261 402 G C 1.112 176.020 174.900 0.015 0.000 1.173 402 G CA -0.251 44.684 45.100 -0.274 0.000 0.835 402 G HN 0.379 nan 8.290 nan 0.000 0.534 403 Q N -0.077 119.632 119.800 -0.152 0.000 2.135 403 Q HA -0.211 4.073 4.340 -0.093 0.000 0.204 403 Q C 2.285 178.147 176.000 -0.231 0.000 0.981 403 Q CA 1.738 57.261 55.803 -0.466 0.000 0.856 403 Q CB 0.053 28.363 28.738 -0.712 0.000 0.902 403 Q HN 0.648 nan 8.270 nan 0.000 0.425 404 Q N -1.089 118.710 119.800 -0.000 0.000 2.250 404 Q HA -0.054 4.230 4.340 -0.093 0.000 0.200 404 Q C 1.687 177.846 176.000 0.264 0.000 0.941 404 Q CA 0.759 56.634 55.803 0.120 0.000 0.872 404 Q CB -0.082 28.749 28.738 0.154 0.000 0.965 404 Q HN 0.325 nan 8.270 nan 0.000 0.480 405 F N 1.628 121.717 119.950 0.231 0.000 2.126 405 F HA -0.231 4.241 4.527 -0.092 0.000 0.299 405 F C 2.096 178.057 175.800 0.269 0.000 1.096 405 F CA 1.447 59.633 58.000 0.310 0.000 1.255 405 F CB -0.199 39.051 39.000 0.417 0.000 0.997 405 F HN 0.043 nan 8.300 nan 0.000 0.479 406 A N 0.396 123.487 122.820 0.451 0.000 1.854 406 A HA -0.090 4.174 4.320 -0.093 0.000 0.214 406 A C 2.256 179.992 177.584 0.253 0.000 1.192 406 A CA 1.632 53.894 52.037 0.375 0.000 0.611 406 A CB -1.165 18.101 19.000 0.443 0.000 0.832 406 A HN 0.439 nan 8.150 nan 0.000 0.442 407 L N -1.545 119.807 121.223 0.216 0.000 2.046 407 L HA -0.218 4.067 4.340 -0.093 0.000 0.208 407 L C 2.651 179.597 176.870 0.126 0.000 1.077 407 L CA 1.875 56.815 54.840 0.166 0.000 0.747 407 L CB -0.685 41.438 42.059 0.107 0.000 0.896 407 L HN 0.614 nan 8.230 nan 0.000 0.432 408 H N 0.012 119.105 119.070 0.039 0.000 2.293 408 H HA -0.236 4.264 4.556 -0.093 0.000 0.300 408 H C 2.282 177.612 175.328 0.003 0.000 1.082 408 H CA 2.227 58.274 56.048 -0.001 0.000 1.308 408 H CB 0.107 29.867 29.762 -0.004 0.000 1.375 408 H HN 0.295 nan 8.280 nan 0.000 0.495 409 E N -0.101 120.147 120.200 0.081 0.000 2.049 409 E HA -0.250 4.044 4.350 -0.093 0.000 0.198 409 E C 2.292 178.911 176.600 0.032 0.000 1.007 409 E CA 1.196 57.604 56.400 0.013 0.000 0.809 409 E CB -0.306 29.374 29.700 -0.032 0.000 0.749 409 E HN 0.562 nan 8.360 nan 0.000 0.450 410 A N 0.335 123.205 122.820 0.082 0.000 1.877 410 A HA -0.172 4.092 4.320 -0.093 0.000 0.216 410 A C 2.431 180.052 177.584 0.062 0.000 1.186 410 A CA 2.140 54.237 52.037 0.101 0.000 0.620 410 A CB -1.057 18.035 19.000 0.153 0.000 0.822 410 A HN 0.395 nan 8.150 nan 0.000 0.443 411 T N 0.320 114.885 114.554 0.018 0.000 2.652 411 T HA -0.181 4.114 4.350 -0.093 0.000 0.267 411 T C 1.885 176.565 174.700 -0.034 0.000 1.039 411 T CA 1.686 63.776 62.100 -0.016 0.000 1.153 411 T CB -0.513 68.308 68.868 -0.078 0.000 0.863 411 T HN 0.445 nan 8.240 nan 0.000 0.428 412 L N 1.383 122.543 121.223 -0.104 0.000 1.989 412 L HA -0.064 4.220 4.340 -0.093 0.000 0.211 412 L C 2.390 179.261 176.870 0.000 0.000 1.071 412 L CA 1.685 56.478 54.840 -0.078 0.000 0.749 412 L CB -0.887 41.101 42.059 -0.118 0.000 0.890 412 L HN 0.081 nan 8.230 nan 0.000 0.431 413 V N -0.405 119.516 119.914 0.012 0.000 2.270 413 V HA -0.248 3.816 4.120 -0.093 0.000 0.245 413 V C 2.557 178.703 176.094 0.088 0.000 1.043 413 V CA 1.777 64.098 62.300 0.034 0.000 1.014 413 V CB -0.790 31.052 31.823 0.032 0.000 0.645 413 V HN 0.544 nan 8.190 nan 0.000 0.447 414 L N 1.309 122.592 121.223 0.101 0.000 2.042 414 L HA -0.081 4.203 4.340 -0.093 0.000 0.210 414 L C 2.296 179.267 176.870 0.168 0.000 1.076 414 L CA 2.446 57.370 54.840 0.139 0.000 0.749 414 L CB -1.371 40.766 42.059 0.130 0.000 0.893 414 L HN 0.293 nan 8.230 nan 0.000 0.432 415 G N -0.814 108.065 108.800 0.132 0.000 2.480 415 G HA2 -0.322 3.582 3.960 -0.093 0.000 0.216 415 G HA3 -0.322 3.582 3.960 -0.093 0.000 0.216 415 G C 1.571 176.582 174.900 0.185 0.000 1.200 415 G CA 1.115 46.299 45.100 0.140 0.000 0.782 415 G HN 0.410 nan 8.290 nan 0.000 0.554 416 M N -0.291 119.413 119.600 0.173 0.000 2.106 416 M HA -0.084 4.340 4.480 -0.093 0.000 0.259 416 M C 2.783 179.302 176.300 0.366 0.000 1.068 416 M CA 1.585 57.028 55.300 0.240 0.000 1.100 416 M CB -0.375 32.293 32.600 0.113 0.000 1.351 416 M HN 0.235 nan 8.290 nan 0.000 0.404 417 M N -0.047 119.773 119.600 0.366 0.000 2.080 417 M HA -0.245 4.179 4.480 -0.093 0.000 0.260 417 M C 2.062 178.813 176.300 0.753 0.000 1.068 417 M CA 1.757 57.431 55.300 0.625 0.000 1.109 417 M CB -0.402 32.501 32.600 0.506 0.000 1.342 417 M HN 0.265 nan 8.290 nan 0.000 0.405 418 L N -0.525 121.003 121.223 0.509 0.000 2.156 418 L HA -0.180 4.104 4.340 -0.093 0.000 0.208 418 L C 2.467 179.509 176.870 0.287 0.000 1.095 418 L CA 1.041 56.151 54.840 0.450 0.000 0.770 418 L CB -0.601 41.645 42.059 0.312 0.000 0.914 418 L HN 0.290 nan 8.230 nan 0.000 0.439 419 K N -0.784 119.749 120.400 0.223 0.000 2.209 419 K HA -0.175 4.089 4.320 -0.093 0.000 0.204 419 K C 1.718 178.216 176.600 -0.170 0.000 1.048 419 K CA 1.255 57.564 56.287 0.037 0.000 0.940 419 K CB 0.070 32.597 32.500 0.045 0.000 0.729 419 K HN 0.480 nan 8.250 nan 0.000 0.451 420 H N -2.005 117.029 119.070 -0.060 0.000 2.885 420 H HA 0.152 4.652 4.556 -0.093 0.000 0.260 420 H C -0.413 174.398 175.328 -0.861 0.000 0.985 420 H CA 0.140 55.911 56.048 -0.462 0.000 1.210 420 H CB 0.618 30.034 29.762 -0.578 0.000 1.466 420 H HN -0.023 nan 8.280 nan 0.000 0.493 421 F N 0.427 120.396 119.950 0.032 0.000 2.599 421 F HA 0.301 4.773 4.527 -0.093 0.000 0.311 421 F C -0.230 175.333 175.800 -0.395 0.000 1.076 421 F CA -1.104 56.708 58.000 -0.313 0.000 0.937 421 F CB 1.881 40.437 39.000 -0.739 0.000 1.282 421 F HN -0.239 nan 8.300 nan 0.000 0.460 422 D N 1.774 122.046 120.400 -0.213 0.000 2.303 422 D HA 0.344 4.928 4.640 -0.093 0.000 0.236 422 D C -1.080 175.060 176.300 -0.266 0.000 1.068 422 D CA -0.057 53.863 54.000 -0.133 0.000 0.830 422 D CB 1.383 42.163 40.800 -0.033 0.000 1.109 422 D HN 0.158 nan 8.370 nan 0.000 0.496 423 F N 1.241 121.241 119.950 0.083 0.000 2.399 423 F HA 0.260 4.731 4.527 -0.093 0.000 0.334 423 F C 1.004 176.817 175.800 0.020 0.000 1.097 423 F CA -0.664 57.349 58.000 0.022 0.000 1.076 423 F CB 1.468 40.479 39.000 0.017 0.000 1.162 423 F HN 0.143 nan 8.300 nan 0.000 0.495 424 E N 1.941 122.238 120.200 0.161 0.000 2.224 424 E HA 0.107 4.401 4.350 -0.093 0.000 0.265 424 E C -1.357 175.337 176.600 0.158 0.000 0.878 424 E CA -0.709 55.766 56.400 0.124 0.000 0.759 424 E CB 1.367 31.110 29.700 0.072 0.000 1.164 424 E HN 0.557 nan 8.360 nan 0.000 0.414 425 D N 3.603 124.078 120.400 0.125 0.000 2.767 425 D HA -0.014 4.570 4.640 -0.093 0.000 0.231 425 D C 1.118 177.439 176.300 0.035 0.000 1.105 425 D CA 0.103 54.160 54.000 0.094 0.000 1.024 425 D CB -0.401 40.454 40.800 0.092 0.000 1.123 425 D HN 0.646 nan 8.370 nan 0.000 0.470 426 H N -1.203 117.866 119.070 -0.001 0.000 2.426 426 H HA -0.160 4.340 4.556 -0.093 0.000 0.298 426 H C 1.563 176.882 175.328 -0.016 0.000 1.107 426 H CA 1.894 57.928 56.048 -0.023 0.000 1.298 426 H CB -0.364 29.363 29.762 -0.059 0.000 1.377 426 H HN 0.202 nan 8.280 nan 0.000 0.519 427 T N -2.893 111.349 114.554 -0.521 0.000 3.107 427 T HA -0.000 4.294 4.350 -0.093 0.000 0.249 427 T C 0.744 175.390 174.700 -0.089 0.000 1.096 427 T CA 0.027 61.963 62.100 -0.275 0.000 1.012 427 T CB -0.401 68.280 68.868 -0.311 0.000 0.977 427 T HN 0.610 nan 8.240 nan 0.000 0.527 428 N N 1.248 119.923 118.700 -0.042 0.000 2.671 428 N HA -0.211 4.474 4.740 -0.093 0.000 0.261 428 N C -0.754 174.779 175.510 0.038 0.000 1.053 428 N CA 0.168 53.222 53.050 0.007 0.000 0.732 428 N CB -1.473 37.008 38.487 -0.010 0.000 0.887 428 N HN 0.781 nan 8.380 nan 0.000 0.546 429 Y N 1.199 121.482 120.300 -0.029 0.000 2.632 429 Y HA 0.114 4.608 4.550 -0.093 0.000 0.329 429 Y C 0.634 176.541 175.900 0.012 0.000 1.174 429 Y CA 0.116 58.220 58.100 0.007 0.000 1.469 429 Y CB 0.425 38.962 38.460 0.128 0.000 1.242 429 Y HN 0.236 nan 8.280 nan 0.000 0.540 430 E N 6.539 126.366 120.200 -0.622 0.000 2.223 430 E HA 0.198 4.492 4.350 -0.093 0.000 0.282 430 E C -1.104 174.847 176.600 -1.082 0.000 1.046 430 E CA -0.947 55.087 56.400 -0.610 0.000 0.857 430 E CB 0.534 30.039 29.700 -0.326 0.000 1.055 430 E HN 0.741 nan 8.360 nan 0.000 0.409 431 L N 5.247 126.015 121.223 -0.758 0.000 2.534 431 L HA 0.119 4.403 4.340 -0.093 0.000 0.271 431 L C -0.818 175.759 176.870 -0.488 0.000 1.178 431 L CA 0.827 55.229 54.840 -0.731 0.000 0.907 431 L CB 0.631 42.354 42.059 -0.560 0.000 1.164 431 L HN 0.462 nan 8.230 nan 0.000 0.482 432 D N 5.481 125.654 120.400 -0.377 0.000 2.542 432 D HA 0.302 4.886 4.640 -0.093 0.000 0.252 432 D C -0.864 175.301 176.300 -0.225 0.000 1.222 432 D CA -0.223 53.639 54.000 -0.231 0.000 0.895 432 D CB 0.772 41.493 40.800 -0.132 0.000 1.207 432 D HN 0.493 nan 8.370 nan 0.000 0.558 433 I N 3.449 123.857 120.570 -0.270 0.000 2.291 433 I HA 0.190 4.304 4.170 -0.093 0.000 0.290 433 I C 0.783 176.799 176.117 -0.168 0.000 1.050 433 I CA -0.571 60.564 61.300 -0.276 0.000 1.245 433 I CB 0.844 38.588 38.000 -0.427 0.000 1.405 433 I HN 0.071 nan 8.210 nan 0.000 0.478 434 K N 6.774 127.096 120.400 -0.130 0.000 2.322 434 K HA 0.256 4.521 4.320 -0.093 0.000 0.283 434 K C -0.457 176.110 176.600 -0.056 0.000 1.042 434 K CA -0.264 55.974 56.287 -0.081 0.000 0.958 434 K CB 0.723 33.184 32.500 -0.066 0.000 0.984 434 K HN 0.520 nan 8.250 nan 0.000 0.473 435 E N 2.283 122.457 120.200 -0.042 0.000 2.171 435 E HA 0.137 4.431 4.350 -0.093 0.000 0.271 435 E C -0.731 175.857 176.600 -0.019 0.000 0.916 435 E CA -0.591 55.796 56.400 -0.022 0.000 0.774 435 E CB 1.743 31.430 29.700 -0.021 0.000 1.128 435 E HN 0.676 nan 8.360 nan 0.000 0.403 436 T N 0.799 115.346 114.554 -0.012 0.000 3.741 436 T HA 0.295 4.590 4.350 -0.093 0.000 0.242 436 T C 0.854 175.545 174.700 -0.014 0.000 1.042 436 T CA -0.377 61.714 62.100 -0.014 0.000 1.278 436 T CB -0.503 68.355 68.868 -0.017 0.000 0.994 436 T HN 0.621 nan 8.240 nan 0.000 0.594 437 L N -0.748 120.469 121.223 -0.010 0.000 3.363 437 L HA -0.277 4.007 4.340 -0.093 0.000 0.346 437 L C 1.421 178.294 176.870 0.004 0.000 3.762 437 L CA 2.047 56.881 54.840 -0.010 0.000 1.796 437 L CB -2.694 39.344 42.059 -0.035 0.000 3.000 437 L HN 0.759 nan 8.230 nan 0.000 0.779 438 T N 0.385 114.939 114.554 -0.000 0.000 2.788 438 T HA 0.592 4.886 4.350 -0.093 0.000 0.287 438 T C -0.141 174.591 174.700 0.053 0.000 1.007 438 T CA -0.704 61.412 62.100 0.028 0.000 1.005 438 T CB 1.310 70.185 68.868 0.012 0.000 1.012 438 T HN 0.242 nan 8.240 nan 0.000 0.530 439 L N 0.754 122.043 121.223 0.111 0.000 2.346 439 L HA 0.703 4.987 4.340 -0.093 0.000 0.276 439 L C 0.022 177.036 176.870 0.240 0.000 1.006 439 L CA -0.919 54.023 54.840 0.169 0.000 0.817 439 L CB 1.866 44.063 42.059 0.230 0.000 1.272 439 L HN 0.733 nan 8.230 nan 0.000 0.421 440 K N 3.039 123.482 120.400 0.070 0.000 2.543 440 K HA 0.428 4.692 4.320 -0.093 0.000 0.255 440 K C -2.784 173.593 176.600 -0.373 0.000 0.934 440 K CA -1.579 54.606 56.287 -0.171 0.000 0.810 440 K CB 3.143 35.590 32.500 -0.089 0.000 1.315 440 K HN 0.156 nan 8.250 nan 0.000 0.433 441 P HA 0.039 nan 4.420 nan 0.000 0.276 441 P C -1.179 175.993 177.300 -0.213 0.000 1.243 441 P CA -0.150 62.641 63.100 -0.514 0.000 0.768 441 P CB 0.725 31.997 31.700 -0.713 0.000 0.856 442 E N 2.168 122.307 120.200 -0.101 0.000 2.277 442 E HA 0.376 4.670 4.350 -0.093 0.000 0.274 442 E C 0.949 177.592 176.600 0.072 0.000 1.022 442 E CA -0.277 56.108 56.400 -0.025 0.000 0.853 442 E CB 0.253 29.938 29.700 -0.026 0.000 1.086 442 E HN 0.704 nan 8.360 nan 0.000 0.397 443 G N 3.668 112.490 108.800 0.037 0.000 2.168 443 G HA2 -0.310 3.595 3.960 -0.093 0.000 0.263 443 G HA3 -0.310 3.595 3.960 -0.093 0.000 0.263 443 G C -0.058 174.803 174.900 -0.064 0.000 0.977 443 G CA 0.321 45.457 45.100 0.060 0.000 0.659 443 G HN 0.503 nan 8.290 nan 0.000 0.533 444 F N 2.402 122.031 119.950 -0.534 0.000 2.506 444 F HA 0.485 4.956 4.527 -0.093 0.000 0.369 444 F C 0.581 176.056 175.800 -0.542 0.000 1.114 444 F CA -0.953 56.374 58.000 -1.122 0.000 1.121 444 F CB 0.442 38.883 39.000 -0.931 0.000 1.104 444 F HN 0.558 nan 8.300 nan 0.000 0.564 445 V N 6.747 126.314 119.914 -0.578 0.000 2.540 445 V HA 0.867 4.931 4.120 -0.093 0.000 0.302 445 V C -0.750 175.133 176.094 -0.351 0.000 1.035 445 V CA -0.595 61.482 62.300 -0.372 0.000 0.873 445 V CB 0.896 32.664 31.823 -0.091 0.000 0.992 445 V HN 0.756 nan 8.190 nan 0.000 0.428 446 V N 1.486 121.237 119.914 -0.272 0.000 3.141 446 V HA 0.753 4.817 4.120 -0.093 0.000 0.312 446 V C -0.607 175.464 176.094 -0.038 0.000 1.157 446 V CA -1.038 61.221 62.300 -0.068 0.000 1.041 446 V CB 2.235 33.918 31.823 -0.233 0.000 1.071 446 V HN 0.968 nan 8.190 nan 0.000 0.441 447 K N 1.135 121.527 120.400 -0.013 0.000 2.270 447 K HA 0.838 5.102 4.320 -0.093 0.000 0.255 447 K C -0.790 175.688 176.600 -0.204 0.000 0.936 447 K CA -0.441 55.720 56.287 -0.210 0.000 0.809 447 K CB 2.149 34.484 32.500 -0.275 0.000 1.131 447 K HN 1.136 nan 8.250 nan 0.000 0.427 448 A N 3.348 125.954 122.820 -0.357 0.000 2.304 448 A HA 0.314 4.578 4.320 -0.093 0.000 0.314 448 A C -0.800 176.663 177.584 -0.201 0.000 1.187 448 A CA -0.865 50.885 52.037 -0.478 0.000 0.810 448 A CB 0.421 18.865 19.000 -0.927 0.000 1.183 448 A HN 0.755 nan 8.150 nan 0.000 0.487 449 K N 2.016 122.343 120.400 -0.122 0.000 2.253 449 K HA 0.482 4.747 4.320 -0.093 0.000 0.277 449 K C -0.049 176.586 176.600 0.059 0.000 1.053 449 K CA -0.207 56.069 56.287 -0.017 0.000 0.892 449 K CB 1.376 33.850 32.500 -0.044 0.000 1.102 449 K HN 0.416 nan 8.250 nan 0.000 0.469 450 S N 2.695 118.460 115.700 0.108 0.000 2.549 450 S HA 0.013 4.427 4.470 -0.093 0.000 0.286 450 S C 0.536 175.067 174.600 -0.114 0.000 1.314 450 S CA -0.276 57.907 58.200 -0.028 0.000 1.062 450 S CB 0.452 63.655 63.200 0.005 0.000 0.865 450 S HN 0.732 nan 8.310 nan 0.000 0.498 451 K N 2.342 122.613 120.400 -0.216 0.000 2.505 451 K HA 0.077 4.342 4.320 -0.093 0.000 0.192 451 K C -0.210 176.305 176.600 -0.143 0.000 1.025 451 K CA -0.088 56.101 56.287 -0.164 0.000 1.086 451 K CB -0.001 32.383 32.500 -0.194 0.000 0.840 451 K HN 0.578 nan 8.250 nan 0.000 0.514 452 K N 0.818 121.140 120.400 -0.129 0.000 3.689 452 K HA -0.197 4.067 4.320 -0.093 0.000 0.276 452 K C -0.594 175.953 176.600 -0.088 0.000 0.932 452 K CA 1.014 57.251 56.287 -0.082 0.000 0.758 452 K CB -2.088 30.381 32.500 -0.053 0.000 1.500 452 K HN 0.321 nan 8.250 nan 0.000 0.448 453 I N 1.029 121.535 120.570 -0.106 0.000 2.465 453 I HA 0.348 4.462 4.170 -0.093 0.000 0.291 453 I C -2.160 173.979 176.117 0.037 0.000 1.014 453 I CA -2.402 58.835 61.300 -0.105 0.000 1.093 453 I CB 2.188 40.005 38.000 -0.304 0.000 1.267 453 I HN -0.059 nan 8.210 nan 0.000 0.431 454 P HA 0.493 nan 4.420 nan 0.000 0.287 454 P C -0.942 176.423 177.300 0.108 0.000 1.270 454 P CA -0.529 62.619 63.100 0.080 0.000 0.844 454 P CB 1.288 33.005 31.700 0.029 0.000 1.068 455 L N 0.831 122.126 121.223 0.120 0.000 1.837 455 L HA -0.013 4.271 4.340 -0.093 0.000 0.568 455 L C 0.495 177.374 176.870 0.016 0.000 0.999 455 L CA 1.676 56.555 54.840 0.065 0.000 1.225 455 L CB -1.615 40.474 42.059 0.050 0.000 2.014 455 L HN 0.841 nan 8.230 nan 0.000 1.049 456 G N 2.301 111.101 108.800 -0.000 0.000 4.371 456 G HA2 0.642 4.546 3.960 -0.093 0.000 0.160 456 G HA3 0.642 4.546 3.960 -0.093 0.000 0.160 456 G C 0.329 175.226 174.900 -0.005 0.000 1.271 456 G CA 0.859 45.956 45.100 -0.005 0.000 0.982 456 G HN 1.915 nan 8.290 nan 0.000 0.318 457 G N -0.590 108.214 108.800 0.006 0.000 2.387 457 G HA2 0.621 4.526 3.960 -0.093 0.000 0.294 457 G HA3 0.621 4.526 3.960 -0.093 0.000 0.294 457 G C -1.987 172.925 174.900 0.020 0.000 1.509 457 G CA 0.067 45.173 45.100 0.009 0.000 0.806 457 G HN 0.966 nan 8.290 nan 0.000 0.546 458 I N 0.000 120.586 120.570 0.027 0.000 2.984 458 I HA 0.000 4.114 4.170 -0.093 0.000 0.288 458 I CA 0.000 61.315 61.300 0.025 0.000 1.566 458 I CB 0.000 38.011 38.000 0.019 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494