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 1q7e_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSTPLQGIKV LDFTGVQSGP SCTQXLAWFG ADVIKIERPG VGDVTRHQLR DATA SEQUENCE DIPDIDALYF TXLNSNKRSI ELNTKTAEGK EVXEKLIREA DILVENFHPX DATA SEQUENCE XXXXXXFTWE HIQEINPRLI FGSIKGFDEC SPYVNVKAYE NVAQAAGGAA DATA SEQUENCE STTGFWDGPP LVSAAALGDS NTGXHLLIGL LAALLHREKT GRGQRVTXSX DATA SEQUENCE QDAVLNLCRV KLRDQQRLDK LGYLEEYPQY PNGTFGDAVP RGGNAGGGGQ DATA SEQUENCE PGWILKCKGW ETDPNAYIYF TIQEQNWENT CKAIGKPEWI TDPAYSTAHA DATA SEQUENCE RQPHIFDIFA EIEKYTVTID KHEAVAYLTQ FDIPCAPVLS XKEISLDPSL DATA SEQUENCE RQSGSVVEVE QPLRGKYLTV GCPXKFSAFT PDIKAAPLLG EHTAAVLQEL DATA SEQUENCE GYSDDEIAAX KQNHAIE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.863 176.870 -0.013 0.000 1.165 3 L CA 0.000 54.845 54.840 0.008 0.000 0.813 3 L CB 0.000 42.062 42.059 0.004 0.000 0.961 4 S N -0.051 115.633 115.700 -0.027 0.000 2.550 4 S HA 0.789 5.259 4.470 -0.001 0.000 0.270 4 S C -0.522 173.977 174.600 -0.169 0.000 1.145 4 S CA -0.089 58.062 58.200 -0.082 0.000 0.852 4 S CB 2.610 65.758 63.200 -0.087 0.000 1.119 4 S HN 0.115 nan 8.310 nan 0.000 0.465 5 T N -1.604 112.793 114.554 -0.262 0.000 2.916 5 T HA 0.687 5.037 4.350 -0.001 0.000 0.292 5 T C -2.457 171.928 174.700 -0.525 0.000 1.055 5 T CA -2.004 59.755 62.100 -0.569 0.000 1.009 5 T CB 1.095 69.707 68.868 -0.427 0.000 1.118 5 T HN 0.289 nan 8.240 nan 0.000 0.497 6 P HA 0.072 nan 4.420 nan 0.000 0.216 6 P C 0.810 177.949 177.300 -0.267 0.000 1.150 6 P CA 0.970 63.776 63.100 -0.490 0.000 0.837 6 P CB 0.078 31.381 31.700 -0.662 0.000 0.786 7 L N -1.595 119.508 121.223 -0.201 0.000 2.965 7 L HA 0.216 4.555 4.340 -0.001 0.000 0.254 7 L C 0.746 177.572 176.870 -0.073 0.000 1.220 7 L CA -0.428 54.363 54.840 -0.081 0.000 1.023 7 L CB -0.287 41.781 42.059 0.015 0.000 1.355 7 L HN -0.008 nan 8.230 nan 0.000 0.545 8 Q N 0.862 120.597 119.800 -0.107 0.000 2.308 8 Q HA 0.060 4.400 4.340 -0.001 0.000 0.313 8 Q C 1.331 177.299 176.000 -0.053 0.000 1.075 8 Q CA 1.360 57.117 55.803 -0.077 0.000 0.995 8 Q CB 0.397 29.080 28.738 -0.092 0.000 1.107 8 Q HN 0.503 nan 8.270 nan 0.000 0.380 9 G N 3.650 112.427 108.800 -0.038 0.000 2.199 9 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.254 9 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.254 9 G C 0.119 175.003 174.900 -0.027 0.000 0.982 9 G CA -0.038 45.044 45.100 -0.030 0.000 0.632 9 G HN 0.583 nan 8.290 nan 0.000 0.529 10 I N 1.235 121.788 120.570 -0.027 0.000 2.496 10 I HA 0.290 4.460 4.170 -0.001 0.000 0.285 10 I C 0.586 176.687 176.117 -0.028 0.000 1.080 10 I CA 0.232 61.519 61.300 -0.022 0.000 1.404 10 I CB 1.043 39.033 38.000 -0.016 0.000 1.403 10 I HN 0.104 nan 8.210 nan 0.000 0.539 11 K N 5.351 125.734 120.400 -0.028 0.000 2.307 11 K HA 0.597 4.917 4.320 -0.001 0.000 0.263 11 K C -1.066 175.506 176.600 -0.046 0.000 0.973 11 K CA -0.563 55.701 56.287 -0.039 0.000 0.846 11 K CB 2.285 34.766 32.500 -0.032 0.000 1.100 11 K HN 0.274 nan 8.250 nan 0.000 0.438 12 V N 4.662 124.535 119.914 -0.069 0.000 2.495 12 V HA 0.376 4.496 4.120 -0.001 0.000 0.298 12 V C -0.384 175.639 176.094 -0.118 0.000 1.031 12 V CA -0.958 61.289 62.300 -0.087 0.000 0.871 12 V CB 1.437 33.199 31.823 -0.101 0.000 0.988 12 V HN 0.619 nan 8.190 nan 0.000 0.432 13 L N 4.056 125.205 121.223 -0.122 0.000 2.265 13 L HA 0.554 4.894 4.340 -0.001 0.000 0.289 13 L C -0.628 176.105 176.870 -0.228 0.000 1.033 13 L CA -0.224 54.502 54.840 -0.190 0.000 0.814 13 L CB 1.327 43.312 42.059 -0.123 0.000 1.203 13 L HN 0.603 nan 8.230 nan 0.000 0.423 14 D N 2.732 122.930 120.400 -0.337 0.000 2.461 14 D HA 0.249 4.888 4.640 -0.001 0.000 0.240 14 D C 0.015 176.096 176.300 -0.365 0.000 1.094 14 D CA -0.361 53.476 54.000 -0.272 0.000 0.868 14 D CB 0.872 41.537 40.800 -0.225 0.000 1.062 14 D HN 0.237 nan 8.370 nan 0.000 0.530 15 F N 1.113 120.937 119.950 -0.210 0.000 2.765 15 F HA 0.083 4.609 4.527 -0.000 0.000 0.302 15 F C 1.550 177.124 175.800 -0.377 0.000 1.111 15 F CA -0.156 57.706 58.000 -0.230 0.000 1.359 15 F CB 0.092 38.964 39.000 -0.215 0.000 1.097 15 F HN 0.206 nan 8.300 nan 0.000 0.577 16 T N -1.500 112.935 114.554 -0.199 0.000 2.860 16 T HA 0.627 4.976 4.350 -0.001 0.000 0.299 16 T C 0.416 174.993 174.700 -0.205 0.000 1.045 16 T CA -0.194 61.747 62.100 -0.265 0.000 1.071 16 T CB 1.680 70.410 68.868 -0.230 0.000 0.985 16 T HN 0.175 nan 8.240 nan 0.000 0.537 17 G N -0.051 108.618 108.800 -0.218 0.000 2.725 17 G HA2 0.652 4.611 3.960 -0.001 0.000 0.288 17 G HA3 0.652 4.611 3.960 -0.001 0.000 0.288 17 G C -0.208 174.583 174.900 -0.181 0.000 1.399 17 G CA -0.439 44.566 45.100 -0.160 0.000 0.859 17 G HN 1.362 nan 8.290 nan 0.000 0.479 18 V N -1.190 118.606 119.914 -0.197 0.000 0.689 18 V HA -0.351 3.769 4.120 -0.001 0.000 0.092 18 V C 1.669 177.647 176.094 -0.194 0.000 0.799 18 V CA 2.265 64.426 62.300 -0.231 0.000 3.102 18 V CB -1.658 30.098 31.823 -0.111 0.000 0.201 18 V HN 1.029 nan 8.190 nan 0.000 0.113 19 Q N -0.980 118.767 119.800 -0.088 0.000 2.534 19 Q HA 0.060 4.400 4.340 -0.001 0.000 0.252 19 Q C 2.125 178.083 176.000 -0.070 0.000 0.850 19 Q CA 0.997 56.781 55.803 -0.032 0.000 0.974 19 Q CB 0.605 29.406 28.738 0.104 0.000 1.205 19 Q HN 0.991 nan 8.270 nan 0.000 0.593 20 S N 0.149 115.800 115.700 -0.082 0.000 2.354 20 S HA -0.131 4.339 4.470 -0.001 0.000 0.219 20 S C 1.938 176.466 174.600 -0.120 0.000 1.035 20 S CA 1.416 59.560 58.200 -0.093 0.000 1.037 20 S CB -1.286 61.851 63.200 -0.105 0.000 0.956 20 S HN 0.508 nan 8.310 nan 0.000 0.428 21 G N 2.863 111.572 108.800 -0.150 0.000 2.421 21 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.216 21 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.216 21 G C -0.672 174.118 174.900 -0.182 0.000 1.171 21 G CA 0.911 45.910 45.100 -0.168 0.000 0.775 21 G HN 0.525 nan 8.290 nan 0.000 0.543 22 P HA -0.095 nan 4.420 nan 0.000 0.218 22 P C 2.398 179.549 177.300 -0.248 0.000 1.149 22 P CA 2.012 64.978 63.100 -0.222 0.000 0.817 22 P CB -0.108 31.460 31.700 -0.219 0.000 0.785 23 S N -1.424 114.156 115.700 -0.200 0.000 2.368 23 S HA -0.245 4.225 4.470 -0.001 0.000 0.225 23 S C 2.200 176.651 174.600 -0.248 0.000 1.030 23 S CA 1.386 59.460 58.200 -0.210 0.000 0.999 23 S CB -1.853 61.273 63.200 -0.123 0.000 0.844 23 S HN 0.265 nan 8.310 nan 0.000 0.459 24 C N 2.898 122.080 119.300 -0.196 0.000 2.413 24 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 24 C C 3.254 178.094 174.990 -0.250 0.000 1.228 24 C CA 1.931 60.837 59.018 -0.187 0.000 1.731 24 C CB -1.810 25.850 27.740 -0.134 0.000 2.042 24 C HN 0.826 nan 8.230 nan 0.000 0.468 25 T N -0.902 113.497 114.554 -0.257 0.000 3.023 25 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 25 T C 1.059 175.532 174.700 -0.378 0.000 1.093 25 T CA 0.877 62.814 62.100 -0.271 0.000 1.129 25 T CB -0.450 68.279 68.868 -0.231 0.000 0.899 25 T HN 0.842 nan 8.240 nan 0.000 0.491 29 A N 0.183 122.874 122.820 -0.215 0.000 1.898 29 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 29 A C 1.641 179.294 177.584 0.116 0.000 1.181 29 A CA 1.652 53.631 52.037 -0.097 0.000 0.620 29 A CB -0.619 18.270 19.000 -0.186 0.000 0.819 29 A HN 0.555 nan 8.150 nan 0.000 0.442 30 W N -1.145 120.112 121.300 -0.072 0.000 2.465 30 W HA 0.014 4.673 4.660 -0.000 0.000 0.268 30 W C 1.217 177.929 176.519 0.321 0.000 1.242 30 W CA 0.184 57.558 57.345 0.047 0.000 1.248 30 W CB -1.021 28.418 29.460 -0.035 0.000 1.118 30 W HN 0.345 nan 8.180 nan 0.000 0.587 31 F N 0.011 120.138 119.950 0.294 0.000 2.797 31 F HA 0.332 4.859 4.527 -0.001 0.000 0.302 31 F C 2.030 177.778 175.800 -0.087 0.000 1.130 31 F CA 0.456 58.522 58.000 0.110 0.000 1.387 31 F CB -0.726 38.284 39.000 0.017 0.000 1.107 31 F HN 0.091 nan 8.300 nan 0.000 0.577 32 G N -0.573 108.337 108.800 0.184 0.000 2.192 32 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.193 32 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.193 32 G C 0.474 175.387 174.900 0.023 0.000 0.999 32 G CA -0.228 44.906 45.100 0.057 0.000 0.659 32 G HN 0.571 nan 8.290 nan 0.000 0.503 33 A N 0.162 122.998 122.820 0.027 0.000 2.386 33 A HA 0.542 4.862 4.320 -0.001 0.000 0.248 33 A C 0.194 177.759 177.584 -0.030 0.000 1.082 33 A CA 0.696 52.726 52.037 -0.011 0.000 0.789 33 A CB 0.403 19.391 19.000 -0.021 0.000 1.025 33 A HN 0.560 nan 8.150 nan 0.000 0.490 34 D N 1.207 121.580 120.400 -0.045 0.000 2.339 34 D HA 0.375 5.015 4.640 -0.001 0.000 0.241 34 D C -0.827 175.420 176.300 -0.089 0.000 1.183 34 D CA 0.135 54.096 54.000 -0.065 0.000 0.859 34 D CB 0.557 41.321 40.800 -0.059 0.000 1.067 34 D HN 0.112 nan 8.370 nan 0.000 0.484 35 V N 6.157 126.003 119.914 -0.114 0.000 2.328 35 V HA 0.305 4.425 4.120 -0.001 0.000 0.278 35 V C 0.421 176.422 176.094 -0.155 0.000 1.021 35 V CA -0.705 61.511 62.300 -0.139 0.000 0.838 35 V CB 1.031 32.757 31.823 -0.161 0.000 0.999 35 V HN 0.505 nan 8.190 nan 0.000 0.447 36 I N 5.244 125.719 120.570 -0.158 0.000 2.307 36 I HA 0.343 4.513 4.170 -0.001 0.000 0.289 36 I C 0.473 176.470 176.117 -0.200 0.000 1.021 36 I CA -0.412 60.790 61.300 -0.164 0.000 1.224 36 I CB 0.977 38.887 38.000 -0.150 0.000 1.376 36 I HN 0.459 nan 8.210 nan 0.000 0.470 37 K N 6.793 127.095 120.400 -0.162 0.000 2.339 37 K HA 0.426 4.745 4.320 -0.001 0.000 0.286 37 K C -0.574 175.907 176.600 -0.199 0.000 1.050 37 K CA -0.221 55.964 56.287 -0.170 0.000 0.956 37 K CB 0.859 33.319 32.500 -0.067 0.000 0.990 37 K HN 0.502 nan 8.250 nan 0.000 0.475 38 I N 4.075 124.444 120.570 -0.335 0.000 2.306 38 I HA 0.135 4.305 4.170 -0.001 0.000 0.288 38 I C 0.004 176.024 176.117 -0.161 0.000 1.036 38 I CA -0.202 60.894 61.300 -0.340 0.000 1.221 38 I CB 0.961 38.522 38.000 -0.731 0.000 1.385 38 I HN 0.465 nan 8.210 nan 0.000 0.472 39 E N 5.365 125.525 120.200 -0.068 0.000 2.244 39 E HA 0.405 4.754 4.350 -0.001 0.000 0.266 39 E C -0.471 176.144 176.600 0.026 0.000 0.914 39 E CA -1.175 55.223 56.400 -0.003 0.000 0.794 39 E CB 2.232 31.923 29.700 -0.015 0.000 1.210 39 E HN 0.404 nan 8.360 nan 0.000 0.414 40 R N 2.842 123.379 120.500 0.063 0.000 2.458 40 R HA 0.091 4.431 4.340 -0.001 0.000 0.303 40 R C -2.267 174.056 176.300 0.038 0.000 1.013 40 R CA -1.245 54.897 56.100 0.069 0.000 1.026 40 R CB 0.048 30.405 30.300 0.094 0.000 0.948 40 R HN 0.141 nan 8.270 nan 0.000 0.417 41 P HA -0.014 nan 4.420 nan 0.000 0.262 41 P C 0.295 177.633 177.300 0.063 0.000 1.182 41 P CA 1.083 64.192 63.100 0.014 0.000 0.761 41 P CB 0.765 32.457 31.700 -0.013 0.000 0.795 42 G N 1.275 110.100 108.800 0.041 0.000 2.184 42 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.264 42 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.264 42 G C 0.582 175.489 174.900 0.012 0.000 0.975 42 G CA 0.367 45.488 45.100 0.035 0.000 0.642 42 G HN 0.443 nan 8.290 nan 0.000 0.536 43 V N -0.814 119.109 119.914 0.014 0.000 3.442 43 V HA 0.676 4.795 4.120 -0.001 0.000 0.205 43 V C 1.935 178.041 176.094 0.019 0.000 1.320 43 V CA 1.578 63.892 62.300 0.022 0.000 1.306 43 V CB -0.097 31.753 31.823 0.045 0.000 1.267 43 V HN 2.167 nan 8.190 nan 0.000 0.538 44 G N 1.182 109.990 108.800 0.013 0.000 2.796 44 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.226 44 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.226 44 G C -0.540 174.360 174.900 -0.000 0.000 1.381 44 G CA 0.105 45.193 45.100 -0.021 0.000 0.867 44 G HN 0.476 nan 8.290 nan 0.000 0.552 45 D N 0.073 120.452 120.400 -0.034 0.000 2.533 45 D HA 0.158 4.797 4.640 -0.001 0.000 0.236 45 D C 2.153 178.403 176.300 -0.084 0.000 1.137 45 D CA 0.650 54.636 54.000 -0.022 0.000 0.867 45 D CB 1.241 42.079 40.800 0.062 0.000 1.170 45 D HN 1.289 nan 8.370 nan 0.000 0.474 46 V N 2.198 122.054 119.914 -0.097 0.000 2.453 46 V HA -0.269 3.851 4.120 -0.001 0.000 0.252 46 V C 2.093 177.868 176.094 -0.532 0.000 1.068 46 V CA 2.359 64.480 62.300 -0.297 0.000 1.070 46 V CB -1.714 30.021 31.823 -0.147 0.000 0.664 46 V HN 0.731 nan 8.190 nan 0.000 0.461 47 T N -1.598 112.738 114.554 -0.362 0.000 2.977 47 T HA -0.154 4.195 4.350 -0.001 0.000 0.271 47 T C 1.911 176.517 174.700 -0.157 0.000 1.105 47 T CA 1.420 63.286 62.100 -0.390 0.000 1.116 47 T CB -0.652 67.878 68.868 -0.563 0.000 0.878 47 T HN 0.575 nan 8.240 nan 0.000 0.509 48 R N 0.929 121.302 120.500 -0.212 0.000 2.120 48 R HA -0.084 4.256 4.340 -0.001 0.000 0.234 48 R C 2.430 178.677 176.300 -0.087 0.000 1.123 48 R CA 1.704 57.648 56.100 -0.258 0.000 0.975 48 R CB -0.413 29.632 30.300 -0.425 0.000 0.866 48 R HN 0.818 nan 8.270 nan 0.000 0.446 49 H N -1.427 117.614 119.070 -0.048 0.000 2.755 49 H HA 0.246 4.802 4.556 -0.001 0.000 0.273 49 H C -0.201 175.150 175.328 0.039 0.000 1.055 49 H CA -0.366 55.675 56.048 -0.012 0.000 1.191 49 H CB 0.496 30.245 29.762 -0.022 0.000 1.536 49 H HN 0.077 nan 8.280 nan 0.000 0.529 50 Q N 1.596 121.345 119.800 -0.086 0.000 2.241 50 Q HA 0.346 4.686 4.340 -0.001 0.000 0.254 50 Q C 0.230 176.322 176.000 0.153 0.000 0.917 50 Q CA -0.638 55.207 55.803 0.070 0.000 0.919 50 Q CB 2.231 31.020 28.738 0.086 0.000 1.237 50 Q HN 0.357 nan 8.270 nan 0.000 0.434 51 L N 1.137 122.428 121.223 0.114 0.000 3.717 51 L HA -0.287 4.052 4.340 -0.001 0.000 0.411 51 L C -0.065 176.845 176.870 0.066 0.000 1.233 51 L CA 0.245 55.128 54.840 0.072 0.000 0.917 51 L CB -1.582 40.498 42.059 0.035 0.000 1.902 51 L HN 0.654 nan 8.230 nan 0.000 0.894 52 R N 1.552 122.094 120.500 0.070 0.000 2.679 52 R HA 0.025 4.365 4.340 -0.001 0.000 0.268 52 R C 1.242 177.565 176.300 0.038 0.000 1.044 52 R CA 0.699 56.832 56.100 0.054 0.000 1.105 52 R CB 0.420 30.752 30.300 0.053 0.000 0.989 52 R HN 0.324 nan 8.270 nan 0.000 0.447 53 D N 1.991 122.410 120.400 0.032 0.000 2.449 53 D HA 0.055 4.695 4.640 -0.001 0.000 0.210 53 D C 0.346 176.660 176.300 0.024 0.000 1.094 53 D CA 0.317 54.332 54.000 0.026 0.000 0.846 53 D CB 0.503 41.318 40.800 0.026 0.000 1.003 53 D HN 0.278 nan 8.370 nan 0.000 0.504 54 I N 1.275 121.859 120.570 0.023 0.000 2.499 54 I HA 0.280 4.449 4.170 -0.001 0.000 0.288 54 I C -2.618 173.510 176.117 0.018 0.000 1.048 54 I CA -2.379 58.933 61.300 0.020 0.000 1.062 54 I CB 2.571 40.583 38.000 0.020 0.000 1.238 54 I HN -0.383 nan 8.210 nan 0.000 0.426 55 P HA 0.059 nan 4.420 nan 0.000 0.264 55 P C -0.390 176.915 177.300 0.009 0.000 1.193 55 P CA 0.410 63.518 63.100 0.013 0.000 0.763 55 P CB 0.290 31.996 31.700 0.010 0.000 0.810 56 D N -0.209 120.195 120.400 0.007 0.000 3.079 56 D HA -0.176 4.464 4.640 -0.001 0.000 0.214 56 D C 0.335 176.631 176.300 -0.007 0.000 1.145 56 D CA 1.132 55.131 54.000 -0.001 0.000 0.958 56 D CB -1.248 39.550 40.800 -0.004 0.000 1.117 56 D HN 0.471 nan 8.370 nan 0.000 0.416 57 I N -3.012 117.556 120.570 -0.003 0.000 2.957 57 I HA 0.450 4.619 4.170 -0.001 0.000 0.310 57 I C -0.078 176.027 176.117 -0.019 0.000 1.063 57 I CA -0.910 60.382 61.300 -0.013 0.000 1.033 57 I CB 1.883 39.882 38.000 -0.002 0.000 1.230 57 I HN -0.386 nan 8.210 nan 0.000 0.447 58 D N 3.398 123.772 120.400 -0.043 0.000 2.493 58 D HA 0.209 4.848 4.640 -0.001 0.000 0.240 58 D C 0.355 176.662 176.300 0.011 0.000 1.142 58 D CA 0.451 54.415 54.000 -0.060 0.000 0.872 58 D CB 1.401 42.155 40.800 -0.076 0.000 1.173 58 D HN 0.764 nan 8.370 nan 0.000 0.467 59 A N 2.793 125.637 122.820 0.040 0.000 2.406 59 A HA 0.083 4.403 4.320 -0.001 0.000 0.243 59 A C 1.604 179.236 177.584 0.081 0.000 1.082 59 A CA -0.328 51.754 52.037 0.074 0.000 0.786 59 A CB 0.265 19.334 19.000 0.115 0.000 1.029 59 A HN 0.711 nan 8.150 nan 0.000 0.495 60 L N 0.404 121.652 121.223 0.043 0.000 2.131 60 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 60 L C 2.225 179.158 176.870 0.105 0.000 1.092 60 L CA 1.240 56.079 54.840 -0.002 0.000 0.759 60 L CB -0.538 41.531 42.059 0.018 0.000 0.903 60 L HN 0.912 nan 8.230 nan 0.000 0.435 61 Y N 0.133 120.436 120.300 0.004 0.000 2.165 61 Y HA -0.338 4.212 4.550 -0.001 0.000 0.286 61 Y C 2.399 178.311 175.900 0.019 0.000 1.155 61 Y CA 1.351 59.458 58.100 0.011 0.000 1.164 61 Y CB -0.635 37.834 38.460 0.015 0.000 0.978 61 Y HN 0.158 nan 8.280 nan 0.000 0.513 62 F N 0.880 120.834 119.950 0.008 0.000 2.128 62 F HA -0.011 4.515 4.527 -0.001 0.000 0.295 62 F C 1.733 177.485 175.800 -0.079 0.000 1.100 62 F CA 1.284 59.226 58.000 -0.096 0.000 1.260 62 F CB -0.906 38.026 39.000 -0.114 0.000 1.009 62 F HN 0.018 nan 8.300 nan 0.000 0.476 66 N N -0.330 118.083 118.700 -0.478 0.000 2.307 66 N HA 0.195 4.935 4.740 -0.001 0.000 0.248 66 N C -0.096 175.229 175.510 -0.309 0.000 1.322 66 N CA -0.061 52.661 53.050 -0.546 0.000 0.861 66 N CB 1.381 39.215 38.487 -1.088 0.000 1.303 66 N HN -0.052 nan 8.380 nan 0.000 0.498 67 S N 1.372 116.993 115.700 -0.132 0.000 2.558 67 S HA 0.065 4.535 4.470 -0.001 0.000 0.288 67 S C 1.137 175.768 174.600 0.052 0.000 1.318 67 S CA 0.156 58.418 58.200 0.103 0.000 1.056 67 S CB 0.346 63.794 63.200 0.415 0.000 0.853 67 S HN 0.399 nan 8.310 nan 0.000 0.505 68 N N -0.273 118.498 118.700 0.119 0.000 2.909 68 N HA -0.157 4.583 4.740 -0.001 0.000 0.242 68 N C -0.618 174.877 175.510 -0.025 0.000 0.975 68 N CA 1.009 54.115 53.050 0.093 0.000 0.921 68 N CB -0.676 37.941 38.487 0.216 0.000 1.112 68 N HN 0.560 nan 8.380 nan 0.000 0.581 69 K N 1.134 121.491 120.400 -0.071 0.000 2.090 69 K HA 0.432 4.752 4.320 -0.001 0.000 0.249 69 K C 0.460 176.976 176.600 -0.140 0.000 0.995 69 K CA -0.371 55.844 56.287 -0.119 0.000 0.914 69 K CB 1.258 33.676 32.500 -0.135 0.000 1.057 69 K HN 0.043 nan 8.250 nan 0.000 0.462 70 R N 0.322 120.682 120.500 -0.233 0.000 2.598 70 R HA 0.295 4.634 4.340 -0.001 0.000 0.279 70 R C -0.480 175.796 176.300 -0.040 0.000 0.984 70 R CA -0.597 55.261 56.100 -0.403 0.000 0.999 70 R CB 1.814 31.761 30.300 -0.589 0.000 1.114 70 R HN 0.464 nan 8.270 nan 0.000 0.493 71 S N 2.646 118.494 115.700 0.246 0.000 2.561 71 S HA 0.539 5.009 4.470 -0.001 0.000 0.303 71 S C -0.430 174.232 174.600 0.103 0.000 1.110 71 S CA -0.871 57.414 58.200 0.142 0.000 1.034 71 S CB 0.548 63.841 63.200 0.156 0.000 1.010 71 S HN 0.557 nan 8.310 nan 0.000 0.482 72 I N 1.153 121.727 120.570 0.007 0.000 2.693 72 I HA 0.702 4.871 4.170 -0.001 0.000 0.303 72 I C -0.621 175.464 176.117 -0.053 0.000 1.025 72 I CA -0.829 60.457 61.300 -0.024 0.000 1.086 72 I CB 1.982 39.956 38.000 -0.045 0.000 1.268 72 I HN 0.470 nan 8.210 nan 0.000 0.440 73 E N 4.418 124.576 120.200 -0.069 0.000 2.156 73 E HA 0.582 4.931 4.350 -0.001 0.000 0.279 73 E C -1.431 175.103 176.600 -0.110 0.000 0.965 73 E CA -0.712 55.636 56.400 -0.086 0.000 0.789 73 E CB 2.364 31.999 29.700 -0.110 0.000 1.098 73 E HN 0.480 nan 8.360 nan 0.000 0.397 74 L N 3.865 125.043 121.223 -0.075 0.000 2.470 74 L HA 0.366 4.706 4.340 -0.001 0.000 0.268 74 L C -1.578 175.290 176.870 -0.003 0.000 0.964 74 L CA -0.580 54.227 54.840 -0.056 0.000 0.839 74 L CB 1.820 43.859 42.059 -0.032 0.000 1.276 74 L HN 0.301 nan 8.230 nan 0.000 0.403 75 N N 2.335 121.030 118.700 -0.008 0.000 2.589 75 N HA 0.291 5.030 4.740 -0.001 0.000 0.232 75 N C -0.713 174.848 175.510 0.085 0.000 1.015 75 N CA -0.202 52.881 53.050 0.055 0.000 0.931 75 N CB 0.772 39.306 38.487 0.078 0.000 1.150 75 N HN 0.639 nan 8.380 nan 0.000 0.512 76 T N 2.437 117.063 114.554 0.119 0.000 3.843 76 T HA 0.258 4.607 4.350 -0.001 0.000 0.227 76 T C 1.257 176.041 174.700 0.141 0.000 1.043 76 T CA 0.060 62.257 62.100 0.161 0.000 1.012 76 T CB -0.081 68.915 68.868 0.213 0.000 1.279 76 T HN 0.619 nan 8.240 nan 0.000 0.730 77 K N 0.267 120.733 120.400 0.110 0.000 2.574 77 K HA 0.289 4.609 4.320 -0.001 0.000 0.215 77 K C 1.086 177.732 176.600 0.076 0.000 1.485 77 K CA 0.333 56.671 56.287 0.085 0.000 1.006 77 K CB -0.041 32.499 32.500 0.068 0.000 1.254 77 K HN 0.549 nan 8.250 nan 0.000 0.580 78 T N -2.690 111.913 114.554 0.082 0.000 2.874 78 T HA 0.599 4.949 4.350 -0.001 0.000 0.281 78 T C 1.564 176.310 174.700 0.077 0.000 0.994 78 T CA 0.099 62.241 62.100 0.071 0.000 1.015 78 T CB 1.599 70.509 68.868 0.070 0.000 1.028 78 T HN 0.476 nan 8.240 nan 0.000 0.523 79 A N 1.191 124.050 122.820 0.065 0.000 1.908 79 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 79 A C 2.339 179.975 177.584 0.087 0.000 1.181 79 A CA 1.669 53.748 52.037 0.071 0.000 0.627 79 A CB -0.851 18.183 19.000 0.057 0.000 0.818 79 A HN 0.990 nan 8.150 nan 0.000 0.445 80 E N -0.510 119.733 120.200 0.071 0.000 2.158 80 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 80 E C 2.015 178.651 176.600 0.059 0.000 0.982 80 E CA 1.100 57.537 56.400 0.062 0.000 0.823 80 E CB -0.845 28.866 29.700 0.019 0.000 0.766 80 E HN 0.429 nan 8.360 nan 0.000 0.468 81 G N 1.560 110.398 108.800 0.064 0.000 2.418 81 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.217 81 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.217 81 G C 1.970 176.957 174.900 0.145 0.000 1.158 81 G CA 1.946 47.091 45.100 0.076 0.000 0.771 81 G HN 0.518 nan 8.290 nan 0.000 0.545 82 K N 0.841 121.357 120.400 0.194 0.000 2.057 82 K HA 0.014 4.333 4.320 -0.001 0.000 0.207 82 K C 2.164 178.961 176.600 0.327 0.000 1.049 82 K CA 1.865 58.347 56.287 0.325 0.000 0.931 82 K CB -0.781 31.871 32.500 0.254 0.000 0.714 82 K HN 0.584 nan 8.250 nan 0.000 0.440 83 E N 0.047 120.383 120.200 0.225 0.000 2.077 83 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 83 E C 0.703 177.440 176.600 0.227 0.000 0.989 83 E CA 0.702 57.236 56.400 0.224 0.000 0.800 83 E CB -0.178 29.646 29.700 0.208 0.000 0.746 83 E HN 0.341 nan 8.360 nan 0.000 0.452 87 K N 1.142 121.588 120.400 0.077 0.000 2.097 87 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 87 K C 2.088 178.703 176.600 0.026 0.000 1.049 87 K CA 1.518 57.837 56.287 0.055 0.000 0.933 87 K CB 0.006 32.555 32.500 0.083 0.000 0.717 87 K HN 0.197 nan 8.250 nan 0.000 0.442 88 L N 0.854 122.085 121.223 0.013 0.000 2.017 88 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 88 L C 2.379 179.235 176.870 -0.024 0.000 1.073 88 L CA 1.179 56.011 54.840 -0.013 0.000 0.745 88 L CB -0.381 41.656 42.059 -0.036 0.000 0.894 88 L HN 0.152 nan 8.230 nan 0.000 0.432 89 I N -0.575 119.969 120.570 -0.044 0.000 2.208 89 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 89 I C 2.688 178.803 176.117 -0.004 0.000 1.097 89 I CA 1.252 62.536 61.300 -0.028 0.000 1.363 89 I CB -0.332 37.626 38.000 -0.070 0.000 1.051 89 I HN 0.198 nan 8.210 nan 0.000 0.413 90 R N 0.461 120.958 120.500 -0.004 0.000 2.127 90 R HA -0.164 4.176 4.340 -0.001 0.000 0.238 90 R C 1.779 178.080 176.300 0.001 0.000 1.134 90 R CA 1.079 57.179 56.100 0.000 0.000 0.975 90 R CB -0.162 30.140 30.300 0.004 0.000 0.865 90 R HN 0.388 nan 8.270 nan 0.000 0.447 91 E N -0.241 119.959 120.200 -0.001 0.000 2.415 91 E HA 0.139 4.488 4.350 -0.001 0.000 0.197 91 E C 0.277 176.875 176.600 -0.004 0.000 1.007 91 E CA 0.151 56.549 56.400 -0.003 0.000 0.890 91 E CB 0.463 30.159 29.700 -0.006 0.000 0.891 91 E HN 0.211 nan 8.360 nan 0.000 0.496 92 A N 1.238 124.058 122.820 -0.001 0.000 2.302 92 A HA 0.193 4.513 4.320 -0.001 0.000 0.285 92 A C 0.611 178.203 177.584 0.013 0.000 1.105 92 A CA -0.332 51.703 52.037 -0.002 0.000 0.816 92 A CB 0.618 19.614 19.000 -0.006 0.000 1.067 92 A HN -0.124 nan 8.150 nan 0.000 0.489 93 D N 0.066 120.470 120.400 0.007 0.000 2.277 93 D HA 0.190 4.829 4.640 -0.001 0.000 0.209 93 D C 0.013 176.333 176.300 0.034 0.000 0.970 93 D CA 1.278 55.291 54.000 0.021 0.000 0.874 93 D CB 0.345 41.150 40.800 0.008 0.000 0.982 93 D HN 0.490 nan 8.370 nan 0.000 0.504 94 I N 1.063 121.638 120.570 0.009 0.000 2.656 94 I HA 0.295 4.465 4.170 -0.001 0.000 0.292 94 I C -1.169 174.922 176.117 -0.043 0.000 1.144 94 I CA -0.713 60.583 61.300 -0.005 0.000 1.038 94 I CB 3.351 41.336 38.000 -0.026 0.000 1.244 94 I HN -0.210 nan 8.210 nan 0.000 0.420 95 L N 6.932 128.101 121.223 -0.089 0.000 2.362 95 L HA 0.755 5.095 4.340 -0.001 0.000 0.275 95 L C -1.487 175.182 176.870 -0.335 0.000 0.998 95 L CA -0.557 54.178 54.840 -0.174 0.000 0.820 95 L CB 1.814 43.752 42.059 -0.202 0.000 1.270 95 L HN 0.333 nan 8.230 nan 0.000 0.415 96 V N 3.453 123.229 119.914 -0.231 0.000 2.656 96 V HA 0.624 4.743 4.120 -0.001 0.000 0.307 96 V C -0.923 175.047 176.094 -0.205 0.000 1.051 96 V CA -0.508 61.643 62.300 -0.249 0.000 0.893 96 V CB 1.894 33.611 31.823 -0.177 0.000 0.999 96 V HN 0.864 nan 8.190 nan 0.000 0.426 97 E N 2.595 122.638 120.200 -0.261 0.000 2.383 97 E HA 0.586 4.936 4.350 -0.001 0.000 0.275 97 E C -0.760 175.675 176.600 -0.276 0.000 0.918 97 E CA -0.900 55.318 56.400 -0.303 0.000 0.764 97 E CB 1.677 31.221 29.700 -0.261 0.000 1.252 97 E HN 0.523 nan 8.360 nan 0.000 0.449 98 N N 1.856 120.301 118.700 -0.426 0.000 2.588 98 N HA 0.169 4.908 4.740 -0.001 0.000 0.298 98 N C -1.323 174.010 175.510 -0.294 0.000 1.718 98 N CA -0.535 52.343 53.050 -0.286 0.000 0.888 98 N CB -0.515 37.822 38.487 -0.250 0.000 1.389 98 N HN 0.380 nan 8.380 nan 0.000 0.491 99 F N 1.264 121.162 119.950 -0.087 0.000 2.545 99 F HA 0.110 4.637 4.527 -0.001 0.000 0.348 99 F C 1.764 177.506 175.800 -0.097 0.000 1.163 99 F CA -0.068 57.876 58.000 -0.094 0.000 1.331 99 F CB 0.487 39.476 39.000 -0.018 0.000 1.138 99 F HN 0.037 nan 8.300 nan 0.000 0.602 100 H N 2.015 121.210 119.070 0.209 0.000 2.929 100 H HA 0.071 4.626 4.556 -0.001 0.000 0.358 100 H C -1.552 173.848 175.328 0.121 0.000 1.111 100 H CA -1.164 54.950 56.048 0.109 0.000 1.409 100 H CB -0.038 29.776 29.762 0.086 0.000 1.373 100 H HN 0.315 nan 8.280 nan 0.000 0.610 110 T N -2.367 112.351 114.554 0.274 0.000 2.813 110 T HA -0.028 4.322 4.350 -0.001 0.000 0.297 110 T C 1.157 176.013 174.700 0.260 0.000 1.036 110 T CA -0.462 61.763 62.100 0.209 0.000 1.044 110 T CB 1.318 70.257 68.868 0.118 0.000 0.993 110 T HN 0.691 nan 8.240 nan 0.000 0.535 111 W N 1.641 122.915 121.300 -0.044 0.000 2.342 111 W HA -0.192 4.467 4.660 -0.002 0.000 0.297 111 W C 1.450 177.966 176.519 -0.005 0.000 1.213 111 W CA 1.415 58.691 57.345 -0.114 0.000 1.251 111 W CB -0.027 29.254 29.460 -0.298 0.000 1.136 111 W HN 0.770 nan 8.180 nan 0.000 0.526 112 E N -0.535 119.608 120.200 -0.095 0.000 2.058 112 E HA -0.301 4.048 4.350 -0.001 0.000 0.194 112 E C 1.951 178.496 176.600 -0.091 0.000 0.997 112 E CA 1.846 58.135 56.400 -0.185 0.000 0.801 112 E CB -1.344 28.321 29.700 -0.059 0.000 0.746 112 E HN 0.624 nan 8.360 nan 0.000 0.450 113 H N 0.391 119.420 119.070 -0.070 0.000 2.357 113 H HA -0.002 4.553 4.556 -0.001 0.000 0.301 113 H C 2.327 177.661 175.328 0.009 0.000 1.082 113 H CA 1.005 57.043 56.048 -0.016 0.000 1.342 113 H CB 0.068 29.850 29.762 0.034 0.000 1.389 113 H HN 0.058 nan 8.280 nan 0.000 0.511 114 I N 0.942 121.514 120.570 0.003 0.000 2.208 114 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 114 I C 2.627 178.647 176.117 -0.160 0.000 1.097 114 I CA 1.281 62.569 61.300 -0.020 0.000 1.363 114 I CB -0.329 37.818 38.000 0.245 0.000 1.051 114 I HN 0.407 nan 8.210 nan 0.000 0.413 115 Q N 0.406 119.969 119.800 -0.394 0.000 2.135 115 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 115 Q C 2.459 178.325 176.000 -0.224 0.000 0.981 115 Q CA 2.134 57.667 55.803 -0.451 0.000 0.856 115 Q CB -0.226 28.086 28.738 -0.709 0.000 0.902 115 Q HN 0.705 nan 8.270 nan 0.000 0.425 116 E N 0.922 121.025 120.200 -0.162 0.000 2.072 116 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 116 E C 1.656 178.215 176.600 -0.069 0.000 0.982 116 E CA 0.982 57.334 56.400 -0.079 0.000 0.803 116 E CB -0.661 29.040 29.700 0.001 0.000 0.755 116 E HN 0.408 nan 8.360 nan 0.000 0.453 117 I N 0.458 120.960 120.570 -0.113 0.000 2.226 117 I HA -0.101 4.069 4.170 -0.001 0.000 0.245 117 I C 1.077 177.163 176.117 -0.052 0.000 1.100 117 I CA 1.188 62.432 61.300 -0.094 0.000 1.374 117 I CB 0.257 38.166 38.000 -0.152 0.000 1.057 117 I HN 0.188 nan 8.210 nan 0.000 0.413 118 N N -0.245 118.423 118.700 -0.054 0.000 2.732 118 N HA 0.167 4.907 4.740 -0.001 0.000 0.247 118 N C -2.331 173.164 175.510 -0.025 0.000 1.305 118 N CA -1.431 51.606 53.050 -0.022 0.000 0.762 118 N CB 1.083 39.575 38.487 0.009 0.000 1.361 118 N HN -0.215 nan 8.380 nan 0.000 0.545 119 P HA 0.100 nan 4.420 nan 0.000 0.234 119 P C 0.732 178.036 177.300 0.006 0.000 1.167 119 P CA 0.684 63.758 63.100 -0.043 0.000 0.763 119 P CB 0.373 32.046 31.700 -0.045 0.000 0.835 120 R N -1.196 119.318 120.500 0.024 0.000 2.280 120 R HA 0.198 4.537 4.340 -0.001 0.000 0.195 120 R C 0.817 177.169 176.300 0.087 0.000 0.935 120 R CA -0.339 55.787 56.100 0.043 0.000 1.033 120 R CB -0.248 30.067 30.300 0.024 0.000 0.964 120 R HN 0.225 nan 8.270 nan 0.000 0.489 121 L N 1.946 123.240 121.223 0.119 0.000 2.410 121 L HA 0.204 4.543 4.340 -0.001 0.000 0.273 121 L C -0.487 176.557 176.870 0.290 0.000 1.152 121 L CA 0.113 55.063 54.840 0.183 0.000 0.855 121 L CB 0.591 42.773 42.059 0.204 0.000 1.129 121 L HN -0.016 nan 8.230 nan 0.000 0.463 122 I N 5.379 126.076 120.570 0.210 0.000 2.336 122 I HA 0.194 4.364 4.170 -0.001 0.000 0.292 122 I C -0.745 175.475 176.117 0.171 0.000 0.991 122 I CA -0.203 61.215 61.300 0.196 0.000 1.227 122 I CB 1.161 39.228 38.000 0.111 0.000 1.366 122 I HN 0.453 nan 8.210 nan 0.000 0.466 123 F N 5.721 125.633 119.950 -0.062 0.000 2.388 123 F HA 0.679 5.206 4.527 0.000 0.000 0.358 123 F C 0.446 176.130 175.800 -0.193 0.000 1.122 123 F CA -0.710 57.198 58.000 -0.153 0.000 1.056 123 F CB 1.120 39.879 39.000 -0.402 0.000 1.155 123 F HN 0.373 nan 8.300 nan 0.000 0.461 124 G N 3.110 111.857 108.800 -0.087 0.000 2.372 124 G HA2 0.479 4.439 3.960 -0.001 0.000 0.323 124 G HA3 0.479 4.439 3.960 -0.001 0.000 0.323 124 G C -1.402 173.476 174.900 -0.035 0.000 1.152 124 G CA -0.615 44.465 45.100 -0.033 0.000 0.906 124 G HN 0.685 nan 8.290 nan 0.000 0.460 125 S N 1.682 117.412 115.700 0.050 0.000 2.571 125 S HA 0.633 5.103 4.470 -0.001 0.000 0.284 125 S C -0.643 173.958 174.600 0.001 0.000 1.128 125 S CA -0.696 57.542 58.200 0.062 0.000 0.970 125 S CB 0.837 64.151 63.200 0.190 0.000 1.039 125 S HN 0.450 nan 8.310 nan 0.000 0.485 126 I N 4.781 125.328 120.570 -0.038 0.000 2.377 126 I HA 0.540 4.709 4.170 -0.001 0.000 0.293 126 I C -0.069 176.021 176.117 -0.046 0.000 0.987 126 I CA -0.644 60.622 61.300 -0.057 0.000 1.185 126 I CB 1.446 39.389 38.000 -0.095 0.000 1.341 126 I HN 0.443 nan 8.210 nan 0.000 0.455 127 K N 3.378 123.755 120.400 -0.038 0.000 2.444 127 K HA 0.423 4.743 4.320 -0.001 0.000 0.252 127 K C 0.767 177.317 176.600 -0.083 0.000 0.993 127 K CA -0.690 55.588 56.287 -0.015 0.000 0.847 127 K CB 1.736 34.268 32.500 0.053 0.000 1.340 127 K HN 0.674 nan 8.250 nan 0.000 0.446 128 G N 0.482 109.235 108.800 -0.079 0.000 2.418 128 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.217 128 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.217 128 G C 0.066 174.561 174.900 -0.676 0.000 1.158 128 G CA 1.091 45.961 45.100 -0.382 0.000 0.771 128 G HN 0.347 nan 8.290 nan 0.000 0.545 129 F N -0.679 119.294 119.950 0.039 0.000 2.613 129 F HA 0.402 4.929 4.527 -0.000 0.000 0.314 129 F C -0.614 175.212 175.800 0.043 0.000 1.075 129 F CA -1.383 56.652 58.000 0.058 0.000 0.945 129 F CB 1.350 40.423 39.000 0.121 0.000 1.310 129 F HN -0.222 nan 8.300 nan 0.000 0.467 130 D N 0.688 121.224 120.400 0.226 0.000 2.368 130 D HA 0.250 4.889 4.640 -0.001 0.000 0.240 130 D C 1.283 177.651 176.300 0.115 0.000 1.169 130 D CA 0.571 54.646 54.000 0.125 0.000 0.906 130 D CB 0.681 41.538 40.800 0.094 0.000 1.187 130 D HN 0.798 nan 8.370 nan 0.000 0.435 131 E N 0.235 120.477 120.200 0.069 0.000 2.160 131 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 131 E C 1.852 178.474 176.600 0.037 0.000 0.991 131 E CA 1.593 58.023 56.400 0.050 0.000 0.810 131 E CB -0.963 28.754 29.700 0.028 0.000 0.742 131 E HN 0.666 nan 8.360 nan 0.000 0.466 132 C N -0.198 119.122 119.300 0.034 0.000 2.673 132 C HA 0.588 5.048 4.460 -0.001 0.000 0.274 132 C C 1.559 176.548 174.990 -0.001 0.000 1.276 132 C CA -0.346 58.679 59.018 0.013 0.000 1.701 132 C CB -1.331 26.415 27.740 0.010 0.000 1.836 132 C HN 0.362 nan 8.230 nan 0.000 0.596 133 S N 2.508 118.223 115.700 0.024 0.000 2.564 133 S HA 0.334 4.803 4.470 -0.001 0.000 0.278 133 S C -0.633 173.884 174.600 -0.139 0.000 1.333 133 S CA -0.647 57.545 58.200 -0.013 0.000 1.048 133 S CB 0.907 64.180 63.200 0.121 0.000 0.900 133 S HN 0.445 nan 8.310 nan 0.000 0.505 134 P HA -0.072 nan 4.420 nan 0.000 0.222 134 P C 0.088 177.079 177.300 -0.515 0.000 1.147 134 P CA 1.314 64.156 63.100 -0.430 0.000 0.790 134 P CB -0.165 31.171 31.700 -0.607 0.000 0.780 135 Y N -1.529 118.571 120.300 -0.333 0.000 2.493 135 Y HA 0.132 4.682 4.550 0.001 0.000 0.275 135 Y C 2.283 177.922 175.900 -0.435 0.000 1.183 135 Y CA -0.459 57.271 58.100 -0.617 0.000 1.258 135 Y CB -0.479 37.071 38.460 -1.518 0.000 1.108 135 Y HN -0.238 nan 8.280 nan 0.000 0.521 136 V N 1.288 121.170 119.914 -0.052 0.000 2.439 136 V HA -0.323 3.797 4.120 -0.001 0.000 0.253 136 V C 1.321 177.487 176.094 0.120 0.000 1.074 136 V CA 2.288 64.644 62.300 0.092 0.000 1.076 136 V CB -0.120 31.737 31.823 0.057 0.000 0.664 136 V HN 0.555 nan 8.190 nan 0.000 0.461 137 N N -0.421 118.315 118.700 0.061 0.000 2.270 137 N HA 0.130 4.870 4.740 -0.001 0.000 0.198 137 N C 0.019 175.585 175.510 0.092 0.000 1.117 137 N CA 0.139 53.235 53.050 0.076 0.000 0.845 137 N CB 0.799 39.309 38.487 0.039 0.000 0.980 137 N HN 0.358 nan 8.380 nan 0.000 0.486 138 V N 1.885 121.863 119.914 0.107 0.000 2.498 138 V HA 0.111 4.230 4.120 -0.001 0.000 0.279 138 V C 0.727 176.970 176.094 0.248 0.000 1.048 138 V CA -0.686 61.692 62.300 0.131 0.000 0.967 138 V CB 1.095 32.946 31.823 0.046 0.000 0.988 138 V HN -0.017 nan 8.190 nan 0.000 0.473 139 K N 3.232 123.722 120.400 0.151 0.000 2.382 139 K HA 0.529 4.849 4.320 -0.001 0.000 0.275 139 K C -0.031 176.679 176.600 0.185 0.000 1.009 139 K CA 0.083 56.438 56.287 0.113 0.000 0.970 139 K CB 0.753 33.185 32.500 -0.113 0.000 0.934 139 K HN 0.841 nan 8.250 nan 0.000 0.479 140 A N 3.480 126.370 122.820 0.117 0.000 2.356 140 A HA 0.511 4.831 4.320 -0.001 0.000 0.310 140 A C -1.554 175.950 177.584 -0.133 0.000 1.075 140 A CA -0.671 51.394 52.037 0.045 0.000 0.746 140 A CB 0.522 19.453 19.000 -0.115 0.000 1.221 140 A HN 0.609 nan 8.150 nan 0.000 0.443 141 Y N 0.213 120.562 120.300 0.081 0.000 2.519 141 Y HA 0.400 4.950 4.550 -0.001 0.000 0.324 141 Y C 1.683 177.591 175.900 0.012 0.000 1.214 141 Y CA 0.171 58.310 58.100 0.065 0.000 1.260 141 Y CB 1.070 39.576 38.460 0.076 0.000 1.311 141 Y HN 0.965 nan 8.280 nan 0.000 0.505 142 E N 1.054 121.351 120.200 0.162 0.000 2.239 142 E HA -0.367 3.983 4.350 -0.001 0.000 0.240 142 E C 1.164 177.789 176.600 0.042 0.000 1.079 142 E CA 2.735 59.178 56.400 0.072 0.000 0.991 142 E CB -0.291 29.458 29.700 0.082 0.000 0.863 142 E HN 0.712 nan 8.360 nan 0.000 0.491 143 N N -0.737 118.002 118.700 0.065 0.000 2.457 143 N HA -0.049 4.691 4.740 -0.001 0.000 0.180 143 N C 1.748 177.278 175.510 0.032 0.000 1.050 143 N CA 0.996 54.067 53.050 0.035 0.000 0.906 143 N CB -0.028 38.478 38.487 0.031 0.000 0.968 143 N HN 0.120 nan 8.380 nan 0.000 0.445 144 V N 1.379 121.328 119.914 0.058 0.000 2.343 144 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 144 V C 2.421 178.512 176.094 -0.005 0.000 1.051 144 V CA 1.855 64.186 62.300 0.051 0.000 1.036 144 V CB -0.910 30.977 31.823 0.106 0.000 0.654 144 V HN 0.274 nan 8.190 nan 0.000 0.451 145 A N -0.933 121.847 122.820 -0.067 0.000 1.898 145 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 145 A C 2.191 179.730 177.584 -0.075 0.000 1.181 145 A CA 1.641 53.592 52.037 -0.143 0.000 0.620 145 A CB -0.454 18.434 19.000 -0.186 0.000 0.819 145 A HN 0.606 nan 8.150 nan 0.000 0.442 146 Q N -0.648 119.127 119.800 -0.041 0.000 2.135 146 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 146 Q C 2.409 178.403 176.000 -0.010 0.000 0.981 146 Q CA 1.401 57.189 55.803 -0.024 0.000 0.856 146 Q CB -0.356 28.374 28.738 -0.014 0.000 0.902 146 Q HN 0.704 nan 8.270 nan 0.000 0.425 147 A N 0.967 123.785 122.820 -0.003 0.000 1.872 147 A HA -0.017 4.303 4.320 -0.001 0.000 0.214 147 A C 2.236 179.825 177.584 0.009 0.000 1.187 147 A CA 1.420 53.461 52.037 0.006 0.000 0.614 147 A CB -0.566 18.438 19.000 0.007 0.000 0.826 147 A HN 0.371 nan 8.150 nan 0.000 0.442 148 A N -0.956 121.868 122.820 0.007 0.000 2.119 148 A HA 0.287 4.606 4.320 -0.001 0.000 0.217 148 A C 2.001 179.615 177.584 0.049 0.000 1.153 148 A CA 1.441 53.500 52.037 0.037 0.000 0.692 148 A CB -0.671 18.410 19.000 0.136 0.000 0.799 148 A HN 0.725 nan 8.150 nan 0.000 0.458 149 G N -2.515 106.292 108.800 0.011 0.000 3.126 149 G HA2 0.395 4.354 3.960 -0.001 0.000 0.224 149 G HA3 0.395 4.354 3.960 -0.001 0.000 0.224 149 G C 1.016 175.925 174.900 0.014 0.000 1.142 149 G CA 0.523 45.626 45.100 0.004 0.000 0.759 149 G HN 1.502 nan 8.290 nan 0.000 0.550 150 G N -0.667 108.146 108.800 0.023 0.000 2.238 150 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.217 150 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.217 150 G C 1.404 176.320 174.900 0.028 0.000 0.996 150 G CA 0.915 46.034 45.100 0.031 0.000 0.632 150 G HN 1.031 nan 8.290 nan 0.000 0.503 151 A N 0.813 123.641 122.820 0.013 0.000 1.872 151 A HA 0.548 4.867 4.320 -0.001 0.000 0.214 151 A C 2.799 180.389 177.584 0.010 0.000 1.187 151 A CA 2.661 54.702 52.037 0.008 0.000 0.614 151 A CB -0.874 18.121 19.000 -0.007 0.000 0.826 151 A HN 1.710 nan 8.150 nan 0.000 0.442 152 A N -0.666 122.159 122.820 0.009 0.000 1.933 152 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 152 A C 2.453 180.052 177.584 0.025 0.000 1.175 152 A CA 2.121 54.165 52.037 0.011 0.000 0.628 152 A CB -0.962 18.045 19.000 0.011 0.000 0.814 152 A HN 0.578 nan 8.150 nan 0.000 0.444 153 S N -0.385 115.337 115.700 0.037 0.000 2.383 153 S HA -0.153 4.317 4.470 -0.001 0.000 0.229 153 S C 1.804 176.446 174.600 0.071 0.000 1.030 153 S CA 2.344 60.577 58.200 0.055 0.000 1.002 153 S CB -0.476 62.760 63.200 0.059 0.000 0.829 153 S HN 0.813 nan 8.310 nan 0.000 0.467 154 T N -1.920 112.673 114.554 0.065 0.000 3.092 154 T HA 0.311 4.660 4.350 -0.001 0.000 0.258 154 T C 0.301 175.032 174.700 0.051 0.000 1.031 154 T CA -0.295 61.860 62.100 0.091 0.000 0.925 154 T CB 0.356 69.288 68.868 0.107 0.000 1.036 154 T HN 0.146 nan 8.240 nan 0.000 0.544 155 T N 1.806 116.367 114.554 0.012 0.000 2.797 155 T HA 0.693 5.042 4.350 -0.001 0.000 0.279 155 T C 0.448 175.110 174.700 -0.064 0.000 0.991 155 T CA 0.242 62.317 62.100 -0.043 0.000 0.979 155 T CB 1.246 70.088 68.868 -0.044 0.000 0.943 155 T HN 0.772 nan 8.240 nan 0.000 0.444 156 G N 2.266 110.973 108.800 -0.155 0.000 2.352 156 G HA2 0.075 4.034 3.960 -0.001 0.000 0.324 156 G HA3 0.075 4.034 3.960 -0.001 0.000 0.324 156 G C -1.504 173.198 174.900 -0.330 0.000 1.249 156 G CA -1.034 43.960 45.100 -0.176 0.000 1.053 156 G HN 0.549 nan 8.290 nan 0.000 0.492 157 F N 0.446 120.277 119.950 -0.199 0.000 2.470 157 F HA 0.527 5.054 4.527 -0.001 0.000 0.329 157 F C 1.551 177.197 175.800 -0.256 0.000 1.072 157 F CA 0.199 57.947 58.000 -0.421 0.000 0.989 157 F CB 1.281 39.856 39.000 -0.709 0.000 1.193 157 F HN 0.747 nan 8.300 nan 0.000 0.481 158 W N -0.090 121.370 121.300 0.267 0.000 2.392 158 W HA -0.084 4.575 4.660 -0.001 0.000 0.279 158 W C 0.865 177.460 176.519 0.126 0.000 1.225 158 W CA 1.016 58.458 57.345 0.162 0.000 1.233 158 W CB -0.783 28.758 29.460 0.136 0.000 1.122 158 W HN 0.396 nan 8.180 nan 0.000 0.561 159 D N -0.438 119.920 120.400 -0.069 0.000 2.501 159 D HA 0.320 4.959 4.640 -0.001 0.000 0.226 159 D C 0.671 176.949 176.300 -0.038 0.000 1.198 159 D CA -0.027 53.986 54.000 0.021 0.000 0.830 159 D CB -0.213 40.608 40.800 0.035 0.000 1.014 159 D HN 0.142 nan 8.370 nan 0.000 0.496 160 G N 0.333 109.117 108.800 -0.026 0.000 2.816 160 G HA2 0.628 4.587 3.960 -0.001 0.000 0.288 160 G HA3 0.628 4.587 3.960 -0.001 0.000 0.288 160 G C -2.885 172.028 174.900 0.022 0.000 1.334 160 G CA -1.503 43.590 45.100 -0.012 0.000 0.978 160 G HN -0.075 nan 8.290 nan 0.000 0.493 161 P HA 0.331 nan 4.420 nan 0.000 0.274 161 P C -2.743 174.573 177.300 0.027 0.000 1.256 161 P CA -1.349 61.766 63.100 0.024 0.000 0.795 161 P CB 0.229 31.937 31.700 0.015 0.000 1.038 162 P HA 0.130 nan 4.420 nan 0.000 0.265 162 P C -0.521 176.785 177.300 0.011 0.000 1.187 162 P CA 0.738 63.853 63.100 0.025 0.000 0.766 162 P CB 0.247 31.963 31.700 0.027 0.000 0.820 163 L N 2.765 123.988 121.223 0.000 0.000 2.386 163 L HA 0.411 4.751 4.340 -0.001 0.000 0.271 163 L C 0.011 176.871 176.870 -0.016 0.000 0.993 163 L CA -1.224 53.610 54.840 -0.011 0.000 0.819 163 L CB 2.070 44.116 42.059 -0.022 0.000 1.294 163 L HN 0.170 nan 8.230 nan 0.000 0.414 164 V N 0.457 120.363 119.914 -0.014 0.000 2.881 164 V HA 0.412 4.532 4.120 -0.001 0.000 0.303 164 V C 0.362 176.440 176.094 -0.026 0.000 1.070 164 V CA -0.319 61.972 62.300 -0.016 0.000 1.074 164 V CB 1.543 33.360 31.823 -0.009 0.000 1.012 164 V HN 0.788 nan 8.190 nan 0.000 0.482 165 S N 2.757 118.440 115.700 -0.028 0.000 2.562 165 S HA 0.618 5.088 4.470 -0.001 0.000 0.275 165 S C 1.281 175.863 174.600 -0.030 0.000 1.281 165 S CA -0.105 58.073 58.200 -0.036 0.000 1.045 165 S CB 1.237 64.415 63.200 -0.036 0.000 0.962 165 S HN 1.537 nan 8.310 nan 0.000 0.503 166 A N 4.211 127.010 122.820 -0.035 0.000 1.972 166 A HA 0.290 4.610 4.320 -0.001 0.000 0.219 166 A C 1.273 178.842 177.584 -0.025 0.000 1.169 166 A CA 1.201 53.220 52.037 -0.031 0.000 0.635 166 A CB -1.105 17.875 19.000 -0.033 0.000 0.810 166 A HN 1.201 nan 8.150 nan 0.000 0.446 167 A N -0.294 122.511 122.820 -0.026 0.000 2.462 167 A HA 0.511 4.830 4.320 -0.001 0.000 0.243 167 A C 0.727 178.303 177.584 -0.012 0.000 1.076 167 A CA 0.242 52.268 52.037 -0.018 0.000 0.773 167 A CB -0.063 18.924 19.000 -0.021 0.000 1.010 167 A HN 1.314 nan 8.150 nan 0.000 0.493 168 A N 3.093 125.911 122.820 -0.005 0.000 3.037 168 A HA 0.426 4.745 4.320 -0.001 0.000 0.272 168 A C 1.020 178.602 177.584 -0.003 0.000 1.723 168 A CA -0.367 51.670 52.037 0.000 0.000 1.413 168 A CB -0.864 18.142 19.000 0.009 0.000 1.112 168 A HN 0.851 nan 8.150 nan 0.000 0.606 169 L N 0.645 121.862 121.223 -0.011 0.000 2.131 169 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 169 L C 2.463 179.310 176.870 -0.039 0.000 1.092 169 L CA 1.549 56.378 54.840 -0.019 0.000 0.759 169 L CB -0.274 41.770 42.059 -0.025 0.000 0.903 169 L HN 0.654 nan 8.230 nan 0.000 0.435 170 G N -1.580 107.195 108.800 -0.042 0.000 2.662 170 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.212 170 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.212 170 G C 0.858 175.720 174.900 -0.063 0.000 1.141 170 G CA 0.095 45.153 45.100 -0.070 0.000 0.797 170 G HN 0.207 nan 8.290 nan 0.000 0.531 171 D N 0.183 120.566 120.400 -0.029 0.000 2.733 171 D HA 0.106 4.746 4.640 -0.001 0.000 0.262 171 D C 2.651 178.939 176.300 -0.020 0.000 1.497 171 D CA 0.525 54.510 54.000 -0.024 0.000 1.101 171 D CB -0.316 40.493 40.800 0.015 0.000 1.014 171 D HN 0.004 nan 8.370 nan 0.000 0.319 172 S N 0.903 116.601 115.700 -0.004 0.000 2.383 172 S HA -0.194 4.276 4.470 -0.001 0.000 0.229 172 S C 1.641 176.250 174.600 0.014 0.000 1.030 172 S CA 1.340 59.537 58.200 -0.005 0.000 1.002 172 S CB -0.403 62.800 63.200 0.003 0.000 0.829 172 S HN 0.241 nan 8.310 nan 0.000 0.467 173 N N 1.150 119.868 118.700 0.030 0.000 2.104 173 N HA -0.117 4.622 4.740 -0.001 0.000 0.190 173 N C 1.525 177.124 175.510 0.149 0.000 1.024 173 N CA 2.113 55.217 53.050 0.090 0.000 0.853 173 N CB -0.587 37.939 38.487 0.065 0.000 1.008 173 N HN 0.289 nan 8.380 nan 0.000 0.424 174 T N -0.587 113.984 114.554 0.028 0.000 2.821 174 T HA 0.051 4.400 4.350 -0.001 0.000 0.267 174 T C 1.081 175.797 174.700 0.026 0.000 1.046 174 T CA 1.004 63.099 62.100 -0.009 0.000 1.139 174 T CB -0.914 67.906 68.868 -0.079 0.000 0.871 174 T HN 0.440 nan 8.240 nan 0.000 0.454 178 L N 1.027 122.305 121.223 0.091 0.000 2.046 178 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 178 L C 2.018 178.897 176.870 0.015 0.000 1.077 178 L CA 1.498 56.356 54.840 0.031 0.000 0.747 178 L CB -0.470 41.582 42.059 -0.012 0.000 0.896 178 L HN 0.362 nan 8.230 nan 0.000 0.432 179 L N -0.420 120.805 121.223 0.005 0.000 2.042 179 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 179 L C 2.347 179.242 176.870 0.041 0.000 1.076 179 L CA 1.914 56.761 54.840 0.010 0.000 0.749 179 L CB -0.566 41.491 42.059 -0.003 0.000 0.893 179 L HN 0.303 nan 8.230 nan 0.000 0.432 180 I N -0.423 120.163 120.570 0.027 0.000 2.151 180 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 180 I C 2.480 178.617 176.117 0.033 0.000 1.080 180 I CA 1.584 62.898 61.300 0.025 0.000 1.339 180 I CB -1.095 36.890 38.000 -0.024 0.000 1.039 180 I HN 0.448 nan 8.210 nan 0.000 0.409 181 G N 0.684 109.504 108.800 0.033 0.000 2.418 181 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 181 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 181 G C 1.689 176.612 174.900 0.038 0.000 1.158 181 G CA 0.518 45.638 45.100 0.034 0.000 0.771 181 G HN 0.282 nan 8.290 nan 0.000 0.545 182 L N -0.138 121.106 121.223 0.034 0.000 2.093 182 L HA 0.025 4.365 4.340 -0.001 0.000 0.208 182 L C 2.866 179.767 176.870 0.052 0.000 1.085 182 L CA 0.506 55.367 54.840 0.037 0.000 0.755 182 L CB -0.368 41.701 42.059 0.018 0.000 0.904 182 L HN 0.189 nan 8.230 nan 0.000 0.435 183 L N -0.494 120.767 121.223 0.062 0.000 2.109 183 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 183 L C 2.899 179.802 176.870 0.056 0.000 1.086 183 L CA 0.943 55.824 54.840 0.068 0.000 0.760 183 L CB -0.758 41.355 42.059 0.090 0.000 0.910 183 L HN 0.205 nan 8.230 nan 0.000 0.437 184 A N 0.348 123.198 122.820 0.050 0.000 1.902 184 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 184 A C 2.544 180.175 177.584 0.078 0.000 1.181 184 A CA 1.783 53.847 52.037 0.044 0.000 0.623 184 A CB -0.667 18.346 19.000 0.021 0.000 0.818 184 A HN 0.390 nan 8.150 nan 0.000 0.443 185 A N -0.439 122.434 122.820 0.088 0.000 1.930 185 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 185 A C 2.155 179.810 177.584 0.118 0.000 1.175 185 A CA 1.387 53.501 52.037 0.129 0.000 0.627 185 A CB -0.535 18.528 19.000 0.106 0.000 0.815 185 A HN 0.472 nan 8.150 nan 0.000 0.443 186 L N -0.827 120.445 121.223 0.081 0.000 2.046 186 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 186 L C 2.534 179.443 176.870 0.065 0.000 1.077 186 L CA 1.028 55.905 54.840 0.061 0.000 0.747 186 L CB -0.439 41.645 42.059 0.042 0.000 0.896 186 L HN 0.379 nan 8.230 nan 0.000 0.432 187 L N -1.371 119.897 121.223 0.074 0.000 2.056 187 L HA -0.256 4.083 4.340 -0.001 0.000 0.207 187 L C 2.596 179.543 176.870 0.129 0.000 1.078 187 L CA 1.204 56.088 54.840 0.074 0.000 0.749 187 L CB -0.670 41.422 42.059 0.055 0.000 0.901 187 L HN 0.341 nan 8.230 nan 0.000 0.433 188 H N 0.058 119.142 119.070 0.024 0.000 2.387 188 H HA -0.193 4.363 4.556 -0.001 0.000 0.299 188 H C 2.482 177.828 175.328 0.030 0.000 1.090 188 H CA 1.243 57.307 56.048 0.028 0.000 1.332 188 H CB 0.331 30.113 29.762 0.035 0.000 1.386 188 H HN 0.167 nan 8.280 nan 0.000 0.516 189 R N 0.663 121.191 120.500 0.046 0.000 2.152 189 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 189 R C 2.146 178.439 176.300 -0.013 0.000 1.117 189 R CA 1.361 57.450 56.100 -0.020 0.000 0.981 189 R CB 0.138 30.448 30.300 0.017 0.000 0.870 189 R HN 0.228 nan 8.270 nan 0.000 0.451 190 E N 0.361 120.570 120.200 0.015 0.000 2.209 190 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 190 E C 1.627 178.231 176.600 0.007 0.000 0.993 190 E CA 1.597 58.004 56.400 0.011 0.000 0.819 190 E CB -0.057 29.655 29.700 0.019 0.000 0.745 190 E HN 0.562 nan 8.360 nan 0.000 0.477 191 K N -0.546 119.859 120.400 0.009 0.000 2.244 191 K HA 0.025 4.344 4.320 -0.001 0.000 0.200 191 K C 2.513 179.090 176.600 -0.038 0.000 1.052 191 K CA 1.370 57.662 56.287 0.009 0.000 0.980 191 K CB 0.245 32.788 32.500 0.072 0.000 0.838 191 K HN 0.367 nan 8.250 nan 0.000 0.481 192 T N -3.089 111.399 114.554 -0.110 0.000 3.014 192 T HA 0.166 4.515 4.350 -0.001 0.000 0.250 192 T C 1.518 176.171 174.700 -0.078 0.000 1.060 192 T CA 0.425 62.447 62.100 -0.130 0.000 1.040 192 T CB 0.483 69.187 68.868 -0.273 0.000 0.971 192 T HN 0.270 nan 8.240 nan 0.000 0.497 193 G N 2.128 110.892 108.800 -0.060 0.000 2.180 193 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.263 193 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.263 193 G C 0.072 174.954 174.900 -0.030 0.000 0.989 193 G CA 0.135 45.214 45.100 -0.035 0.000 0.692 193 G HN 0.652 nan 8.290 nan 0.000 0.526 194 R N -0.270 120.203 120.500 -0.045 0.000 2.750 194 R HA 0.650 4.990 4.340 -0.001 0.000 0.281 194 R C 0.760 177.072 176.300 0.019 0.000 0.972 194 R CA -0.107 55.984 56.100 -0.015 0.000 0.912 194 R CB 1.357 31.643 30.300 -0.023 0.000 1.187 194 R HN 0.291 nan 8.270 nan 0.000 0.464 195 G N 0.279 109.129 108.800 0.084 0.000 2.535 195 G HA2 0.417 4.377 3.960 -0.001 0.000 0.282 195 G HA3 0.417 4.377 3.960 -0.001 0.000 0.282 195 G C -0.514 174.532 174.900 0.244 0.000 1.350 195 G CA -0.125 45.075 45.100 0.167 0.000 1.039 195 G HN 0.586 nan 8.290 nan 0.000 0.509 196 Q N -2.245 117.754 119.800 0.332 0.000 2.841 196 Q HA 0.419 4.759 4.340 -0.001 0.000 0.309 196 Q C -1.219 174.850 176.000 0.115 0.000 0.868 196 Q CA -1.034 54.979 55.803 0.351 0.000 0.760 196 Q CB 1.277 30.146 28.738 0.218 0.000 1.454 196 Q HN 0.524 nan 8.270 nan 0.000 0.449 197 R N 0.699 121.117 120.500 -0.137 0.000 2.368 197 R HA 0.625 4.964 4.340 -0.001 0.000 0.302 197 R C -1.369 174.843 176.300 -0.147 0.000 1.002 197 R CA -0.354 55.479 56.100 -0.445 0.000 0.929 197 R CB 1.503 31.297 30.300 -0.844 0.000 1.073 197 R HN 0.462 nan 8.270 nan 0.000 0.464 198 V N 4.150 124.014 119.914 -0.082 0.000 2.487 198 V HA 0.404 4.524 4.120 -0.001 0.000 0.298 198 V C 0.122 176.204 176.094 -0.020 0.000 1.028 198 V CA -0.608 61.678 62.300 -0.025 0.000 0.860 198 V CB 1.645 33.472 31.823 0.007 0.000 0.991 198 V HN 1.048 nan 8.190 nan 0.000 0.427 204 D N 1.327 121.655 120.400 -0.119 0.000 2.178 204 D HA 0.007 4.647 4.640 -0.001 0.000 0.202 204 D C 1.557 177.733 176.300 -0.207 0.000 0.974 204 D CA 1.389 55.323 54.000 -0.111 0.000 0.841 204 D CB -0.027 40.722 40.800 -0.084 0.000 0.953 204 D HN 0.428 nan 8.370 nan 0.000 0.478 205 A N 0.451 123.093 122.820 -0.296 0.000 1.898 205 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 205 A C 2.480 179.897 177.584 -0.278 0.000 1.181 205 A CA 1.118 52.858 52.037 -0.495 0.000 0.620 205 A CB -0.688 18.078 19.000 -0.391 0.000 0.819 205 A HN 0.138 nan 8.150 nan 0.000 0.442 206 V N -0.226 119.588 119.914 -0.167 0.000 2.295 206 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 206 V C 2.487 178.544 176.094 -0.062 0.000 1.049 206 V CA 1.927 64.172 62.300 -0.092 0.000 1.024 206 V CB -0.836 30.940 31.823 -0.077 0.000 0.648 206 V HN 0.586 nan 8.190 nan 0.000 0.447 207 L N 1.095 122.282 121.223 -0.061 0.000 2.042 207 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 207 L C 2.164 179.023 176.870 -0.018 0.000 1.076 207 L CA 2.356 57.180 54.840 -0.026 0.000 0.749 207 L CB -1.118 40.932 42.059 -0.014 0.000 0.893 207 L HN 0.415 nan 8.230 nan 0.000 0.432 208 N N -0.509 118.166 118.700 -0.041 0.000 2.149 208 N HA -0.192 4.548 4.740 -0.001 0.000 0.188 208 N C 1.735 177.270 175.510 0.043 0.000 1.019 208 N CA 1.649 54.707 53.050 0.013 0.000 0.857 208 N CB -0.298 38.218 38.487 0.048 0.000 0.997 208 N HN 0.479 nan 8.380 nan 0.000 0.426 209 L N -0.703 120.537 121.223 0.028 0.000 2.376 209 L HA -0.022 4.317 4.340 -0.001 0.000 0.219 209 L C 0.914 177.797 176.870 0.021 0.000 1.133 209 L CA 0.336 55.198 54.840 0.037 0.000 0.816 209 L CB -0.124 41.954 42.059 0.032 0.000 0.933 209 L HN 0.289 nan 8.230 nan 0.000 0.449 210 C N -0.828 118.481 119.300 0.015 0.000 2.525 210 C HA 0.095 4.555 4.460 -0.001 0.000 0.313 210 C C 2.462 177.468 174.990 0.028 0.000 1.311 210 C CA -0.550 58.481 59.018 0.021 0.000 1.725 210 C CB -1.160 26.592 27.740 0.020 0.000 1.926 210 C HN 0.436 nan 8.230 nan 0.000 0.595 211 R N 1.953 122.470 120.500 0.027 0.000 2.103 211 R HA -0.168 4.172 4.340 -0.001 0.000 0.242 211 R C 2.128 178.446 176.300 0.030 0.000 1.142 211 R CA 2.435 58.551 56.100 0.027 0.000 0.960 211 R CB -0.221 30.096 30.300 0.028 0.000 0.858 211 R HN 0.528 nan 8.270 nan 0.000 0.439 212 V N -1.022 118.913 119.914 0.034 0.000 2.759 212 V HA -0.093 4.027 4.120 -0.001 0.000 0.256 212 V C 1.644 177.775 176.094 0.062 0.000 1.080 212 V CA 1.435 63.761 62.300 0.044 0.000 1.101 212 V CB -0.367 31.482 31.823 0.044 0.000 0.698 212 V HN 0.150 nan 8.190 nan 0.000 0.477 213 K N 0.318 120.756 120.400 0.064 0.000 2.296 213 K HA 0.179 4.499 4.320 -0.001 0.000 0.200 213 K C 1.921 178.552 176.600 0.051 0.000 1.048 213 K CA 1.071 57.408 56.287 0.082 0.000 0.966 213 K CB -0.426 32.126 32.500 0.087 0.000 0.754 213 K HN 0.538 nan 8.250 nan 0.000 0.466 214 L N 1.534 122.778 121.223 0.035 0.000 2.156 214 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 214 L C 2.488 179.363 176.870 0.007 0.000 1.095 214 L CA 1.367 56.219 54.840 0.020 0.000 0.770 214 L CB -0.305 41.765 42.059 0.019 0.000 0.914 214 L HN 0.033 nan 8.230 nan 0.000 0.439 215 R N -0.320 120.187 120.500 0.012 0.000 2.094 215 R HA -0.206 4.133 4.340 -0.001 0.000 0.239 215 R C 1.784 178.073 176.300 -0.017 0.000 1.137 215 R CA 2.221 58.322 56.100 0.000 0.000 0.943 215 R CB -0.452 29.856 30.300 0.014 0.000 0.850 215 R HN 0.396 nan 8.270 nan 0.000 0.433 216 D N 0.027 120.428 120.400 0.002 0.000 2.144 216 D HA -0.174 4.466 4.640 -0.001 0.000 0.199 216 D C 1.906 178.149 176.300 -0.095 0.000 0.984 216 D CA 1.064 55.038 54.000 -0.042 0.000 0.834 216 D CB -0.264 40.549 40.800 0.022 0.000 0.955 216 D HN 0.260 nan 8.370 nan 0.000 0.465 217 Q N 0.839 120.610 119.800 -0.049 0.000 2.124 217 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 217 Q C 1.919 177.877 176.000 -0.069 0.000 0.977 217 Q CA 1.481 57.253 55.803 -0.052 0.000 0.850 217 Q CB -0.130 28.599 28.738 -0.014 0.000 0.901 217 Q HN 0.339 nan 8.270 nan 0.000 0.429 218 Q N -0.739 119.025 119.800 -0.061 0.000 2.123 218 Q HA -0.063 4.276 4.340 -0.001 0.000 0.199 218 Q C 2.146 178.083 176.000 -0.105 0.000 0.966 218 Q CA 1.101 56.864 55.803 -0.067 0.000 0.845 218 Q CB -0.000 28.709 28.738 -0.048 0.000 0.907 218 Q HN 0.320 nan 8.270 nan 0.000 0.439 219 R N 0.218 120.639 120.500 -0.131 0.000 2.081 219 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 219 R C 2.257 178.396 176.300 -0.267 0.000 1.131 219 R CA 1.011 56.994 56.100 -0.195 0.000 0.960 219 R CB -0.349 29.828 30.300 -0.204 0.000 0.856 219 R HN 0.157 nan 8.270 nan 0.000 0.436 220 L N 1.342 122.411 121.223 -0.257 0.000 2.056 220 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 220 L C 1.268 178.022 176.870 -0.195 0.000 1.078 220 L CA 1.911 56.579 54.840 -0.288 0.000 0.749 220 L CB -0.373 41.541 42.059 -0.242 0.000 0.901 220 L HN 0.046 nan 8.230 nan 0.000 0.433 221 D N -0.296 120.025 120.400 -0.132 0.000 2.149 221 D HA -0.226 4.414 4.640 -0.001 0.000 0.198 221 D C 2.127 178.370 176.300 -0.096 0.000 0.990 221 D CA 1.431 55.378 54.000 -0.087 0.000 0.839 221 D CB 0.045 40.808 40.800 -0.061 0.000 0.948 221 D HN 0.307 nan 8.370 nan 0.000 0.460 222 K N 0.085 120.409 120.400 -0.126 0.000 2.076 222 K HA 0.051 4.371 4.320 -0.001 0.000 0.204 222 K C 1.945 178.456 176.600 -0.148 0.000 1.051 222 K CA 0.805 57.020 56.287 -0.120 0.000 0.949 222 K CB 0.036 32.461 32.500 -0.125 0.000 0.726 222 K HN 0.099 nan 8.250 nan 0.000 0.443 223 L N -2.138 118.935 121.223 -0.250 0.000 2.537 223 L HA 0.345 4.684 4.340 -0.001 0.000 0.224 223 L C 1.259 177.982 176.870 -0.245 0.000 1.065 223 L CA 0.308 54.944 54.840 -0.340 0.000 0.860 223 L CB 0.390 42.008 42.059 -0.736 0.000 1.086 223 L HN 0.497 nan 8.230 nan 0.000 0.482 224 G N 0.297 108.957 108.800 -0.233 0.000 2.176 224 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.253 224 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.253 224 G C 0.034 174.864 174.900 -0.117 0.000 0.979 224 G CA 0.426 45.477 45.100 -0.082 0.000 0.641 224 G HN 0.479 nan 8.290 nan 0.000 0.530 225 Y N -2.514 117.504 120.300 -0.471 0.000 2.624 225 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 225 Y C -0.964 174.396 175.900 -0.899 0.000 1.155 225 Y CA -2.076 55.435 58.100 -0.982 0.000 1.046 225 Y CB 1.004 39.245 38.460 -0.365 0.000 1.316 225 Y HN 0.144 nan 8.280 nan 0.000 0.457 226 L N 2.695 123.302 121.223 -1.026 0.000 2.345 226 L HA 0.407 4.747 4.340 -0.001 0.000 0.274 226 L C 1.040 177.882 176.870 -0.048 0.000 0.999 226 L CA -0.436 54.124 54.840 -0.466 0.000 0.849 226 L CB 1.861 43.587 42.059 -0.554 0.000 1.220 226 L HN 0.960 nan 8.230 nan 0.000 0.422 227 E N 2.458 122.563 120.200 -0.158 0.000 2.160 227 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 227 E C 1.367 177.951 176.600 -0.025 0.000 0.991 227 E CA 1.494 57.646 56.400 -0.413 0.000 0.810 227 E CB 0.472 29.979 29.700 -0.323 0.000 0.742 227 E HN 0.723 nan 8.360 nan 0.000 0.466 228 E N -0.353 119.934 120.200 0.146 0.000 2.479 228 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 228 E C -0.342 176.445 176.600 0.312 0.000 1.049 228 E CA -0.093 56.421 56.400 0.189 0.000 0.870 228 E CB -0.229 29.545 29.700 0.124 0.000 0.944 228 E HN 0.179 nan 8.360 nan 0.000 0.492 229 Y N 1.278 121.733 120.300 0.257 0.000 2.301 229 Y HA 0.232 4.782 4.550 -0.000 0.000 0.328 229 Y C -1.312 174.772 175.900 0.306 0.000 1.242 229 Y CA -2.264 56.030 58.100 0.324 0.000 1.323 229 Y CB 0.903 39.630 38.460 0.445 0.000 1.266 229 Y HN -0.139 nan 8.280 nan 0.000 0.527 230 P HA -0.167 nan 4.420 nan 0.000 0.219 230 P C 0.719 178.008 177.300 -0.018 0.000 1.146 230 P CA 1.490 64.716 63.100 0.212 0.000 0.808 230 P CB 0.311 32.013 31.700 0.003 0.000 0.779 231 Q N -2.599 117.155 119.800 -0.077 0.000 2.436 231 Q HA -0.060 4.280 4.340 -0.001 0.000 0.209 231 Q C 0.381 176.332 176.000 -0.081 0.000 0.965 231 Q CA 0.602 56.196 55.803 -0.349 0.000 0.910 231 Q CB -0.637 27.541 28.738 -0.933 0.000 0.980 231 Q HN 0.364 nan 8.270 nan 0.000 0.491 232 Y N 1.176 121.580 120.300 0.174 0.000 2.320 232 Y HA 0.294 4.843 4.550 -0.001 0.000 0.334 232 Y C -1.936 174.023 175.900 0.099 0.000 1.055 232 Y CA -2.572 55.680 58.100 0.254 0.000 1.143 232 Y CB 1.482 40.173 38.460 0.385 0.000 1.193 232 Y HN -0.046 nan 8.280 nan 0.000 0.477 233 P HA 0.221 nan 4.420 nan 0.000 0.275 233 P C -0.671 176.420 177.300 -0.348 0.000 1.310 233 P CA 0.470 63.057 63.100 -0.855 0.000 0.904 233 P CB 0.505 31.539 31.700 -1.110 0.000 1.381 234 N N -0.491 118.073 118.700 -0.227 0.000 2.236 234 N HA 0.169 4.909 4.740 -0.001 0.000 0.196 234 N C 1.105 176.520 175.510 -0.159 0.000 1.114 234 N CA -0.054 52.894 53.050 -0.171 0.000 0.859 234 N CB 0.459 38.860 38.487 -0.143 0.000 0.982 234 N HN 0.095 nan 8.380 nan 0.000 0.493 235 G N -0.616 108.070 108.800 -0.191 0.000 2.736 235 G HA2 0.505 4.465 3.960 -0.001 0.000 0.229 235 G HA3 0.505 4.465 3.960 -0.001 0.000 0.229 235 G C -0.670 174.106 174.900 -0.207 0.000 1.380 235 G CA -0.245 44.716 45.100 -0.232 0.000 1.040 235 G HN -0.031 nan 8.290 nan 0.000 0.568 236 T N 0.011 114.401 114.554 -0.273 0.000 2.876 236 T HA 0.553 4.902 4.350 -0.001 0.000 0.289 236 T C -1.377 173.131 174.700 -0.320 0.000 1.014 236 T CA -0.072 61.928 62.100 -0.165 0.000 0.986 236 T CB 1.432 70.261 68.868 -0.065 0.000 1.021 236 T HN 0.220 nan 8.240 nan 0.000 0.458 237 F N 1.049 121.034 119.950 0.058 0.000 2.443 237 F HA 0.659 5.186 4.527 -0.001 0.000 0.335 237 F C 1.093 176.921 175.800 0.047 0.000 1.104 237 F CA -0.459 57.575 58.000 0.057 0.000 1.013 237 F CB 1.528 40.567 39.000 0.065 0.000 1.136 237 F HN 0.743 nan 8.300 nan 0.000 0.470 238 G N 0.823 109.754 108.800 0.217 0.000 2.641 238 G HA2 0.132 4.092 3.960 -0.001 0.000 0.239 238 G HA3 0.132 4.092 3.960 -0.001 0.000 0.239 238 G C 0.112 175.089 174.900 0.128 0.000 1.402 238 G CA -0.369 44.816 45.100 0.142 0.000 1.046 238 G HN 0.522 nan 8.290 nan 0.000 0.565 239 D N -0.076 120.376 120.400 0.087 0.000 2.277 239 D HA 0.232 4.872 4.640 -0.001 0.000 0.208 239 D C 1.147 177.478 176.300 0.051 0.000 0.962 239 D CA 0.892 54.928 54.000 0.059 0.000 0.865 239 D CB 0.284 41.112 40.800 0.047 0.000 0.939 239 D HN 0.419 nan 8.370 nan 0.000 0.510 240 A N -0.053 122.809 122.820 0.071 0.000 2.380 240 A HA 0.513 4.832 4.320 -0.001 0.000 0.315 240 A C -0.209 177.424 177.584 0.083 0.000 1.101 240 A CA -0.602 51.473 52.037 0.063 0.000 0.771 240 A CB 1.511 20.552 19.000 0.068 0.000 1.287 240 A HN -0.104 nan 8.150 nan 0.000 0.436 241 V N 3.795 123.743 119.914 0.057 0.000 2.584 241 V HA 0.118 4.237 4.120 -0.001 0.000 0.303 241 V C -1.491 174.699 176.094 0.160 0.000 1.035 241 V CA 0.052 62.391 62.300 0.065 0.000 1.172 241 V CB -0.118 31.744 31.823 0.065 0.000 0.896 241 V HN 0.854 nan 8.190 nan 0.000 0.486 242 P HA 0.380 nan 4.420 nan 0.000 0.283 242 P C -0.562 176.961 177.300 0.373 0.000 1.278 242 P CA -1.003 62.266 63.100 0.282 0.000 0.834 242 P CB 1.020 32.884 31.700 0.273 0.000 1.150 243 R N -0.491 120.192 120.500 0.305 0.000 2.537 243 R HA 0.361 4.701 4.340 -0.001 0.000 0.280 243 R C 1.274 177.813 176.300 0.399 0.000 1.058 243 R CA 0.395 56.654 56.100 0.265 0.000 1.057 243 R CB -0.020 30.381 30.300 0.170 0.000 0.973 243 R HN 0.680 nan 8.270 nan 0.000 0.438 244 G N 1.249 110.205 108.800 0.260 0.000 3.735 244 G HA2 0.314 4.274 3.960 -0.001 0.000 0.283 244 G HA3 0.314 4.274 3.960 -0.001 0.000 0.283 244 G C 0.773 175.845 174.900 0.287 0.000 1.007 244 G CA 0.230 45.530 45.100 0.334 0.000 0.821 244 G HN 0.939 nan 8.290 nan 0.000 0.505 245 G N 1.564 110.239 108.800 -0.209 0.000 2.629 245 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.313 245 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.313 245 G C 0.715 175.162 174.900 -0.756 0.000 1.217 245 G CA 0.461 44.896 45.100 -1.108 0.000 0.994 245 G HN 0.368 nan 8.290 nan 0.000 0.549 246 N N 2.414 120.490 118.700 -1.039 0.000 2.320 246 N HA 0.498 5.238 4.740 -0.001 0.000 0.237 246 N C 0.837 176.181 175.510 -0.277 0.000 1.129 246 N CA 0.738 53.280 53.050 -0.847 0.000 0.854 246 N CB 0.306 38.052 38.487 -1.235 0.000 1.083 246 N HN 0.913 nan 8.380 nan 0.000 0.504 247 A N -0.395 122.493 122.820 0.113 0.000 2.448 247 A HA 0.419 4.739 4.320 -0.001 0.000 0.239 247 A C 1.680 179.375 177.584 0.185 0.000 1.080 247 A CA 0.319 52.560 52.037 0.339 0.000 0.779 247 A CB 0.012 19.163 19.000 0.251 0.000 1.026 247 A HN 0.291 nan 8.150 nan 0.000 0.499 248 G N 0.242 109.184 108.800 0.235 0.000 2.469 248 G HA2 0.186 4.145 3.960 -0.001 0.000 0.219 248 G HA3 0.186 4.145 3.960 -0.001 0.000 0.219 248 G C 1.451 176.379 174.900 0.047 0.000 1.150 248 G CA 1.343 46.555 45.100 0.185 0.000 0.763 248 G HN 2.409 nan 8.290 nan 0.000 0.561 249 G N -1.803 106.998 108.800 0.002 0.000 2.199 249 G HA2 0.136 4.095 3.960 -0.001 0.000 0.254 249 G HA3 0.136 4.095 3.960 -0.001 0.000 0.254 249 G C 0.698 175.616 174.900 0.030 0.000 0.982 249 G CA 0.970 46.061 45.100 -0.016 0.000 0.632 249 G HN 1.610 nan 8.290 nan 0.000 0.529 250 G N -1.596 107.230 108.800 0.042 0.000 3.107 250 G HA2 0.631 4.591 3.960 -0.001 0.000 0.233 250 G HA3 0.631 4.591 3.960 -0.001 0.000 0.233 250 G C 0.951 175.880 174.900 0.050 0.000 1.168 250 G CA 0.714 45.842 45.100 0.047 0.000 0.801 250 G HN 1.205 nan 8.290 nan 0.000 0.605 251 G N -0.846 107.976 108.800 0.037 0.000 2.920 251 G HA2 0.309 4.269 3.960 -0.001 0.000 0.208 251 G HA3 0.309 4.269 3.960 -0.001 0.000 0.208 251 G C 0.251 175.165 174.900 0.025 0.000 1.159 251 G CA 0.432 45.546 45.100 0.023 0.000 0.784 251 G HN 0.259 nan 8.290 nan 0.000 0.535 252 Q N 0.848 120.681 119.800 0.056 0.000 2.320 252 Q HA 0.314 4.653 4.340 -0.001 0.000 0.268 252 Q C -2.770 173.317 176.000 0.144 0.000 1.023 252 Q CA -1.942 53.911 55.803 0.084 0.000 0.744 252 Q CB 2.356 31.151 28.738 0.096 0.000 1.246 252 Q HN 0.051 nan 8.270 nan 0.000 0.462 253 P HA 0.398 nan 4.420 nan 0.000 0.269 253 P C -0.142 177.403 177.300 0.408 0.000 1.215 253 P CA 0.050 63.294 63.100 0.241 0.000 0.780 253 P CB 0.832 32.624 31.700 0.152 0.000 0.898 254 G N -0.122 108.972 108.800 0.489 0.000 2.550 254 G HA2 0.537 4.497 3.960 -0.001 0.000 0.293 254 G HA3 0.537 4.497 3.960 -0.001 0.000 0.293 254 G C -2.517 172.349 174.900 -0.058 0.000 1.402 254 G CA -0.494 44.811 45.100 0.342 0.000 0.784 254 G HN 0.532 nan 8.290 nan 0.000 0.482 255 W N -0.332 120.344 121.300 -1.039 0.000 3.153 255 W HA 0.417 5.076 4.660 -0.001 0.000 0.316 255 W C -1.569 174.457 176.519 -0.820 0.000 1.255 255 W CA -0.736 56.058 57.345 -0.919 0.000 1.192 255 W CB 1.467 30.079 29.460 -1.412 0.000 1.400 255 W HN 0.374 nan 8.180 nan 0.000 0.568 256 I N 4.995 125.181 120.570 -0.639 0.000 2.352 256 I HA 0.246 4.415 4.170 -0.001 0.000 0.290 256 I C 0.012 176.114 176.117 -0.024 0.000 1.036 256 I CA -0.264 60.877 61.300 -0.266 0.000 1.336 256 I CB 0.353 38.192 38.000 -0.269 0.000 1.407 256 I HN 0.152 nan 8.210 nan 0.000 0.497 257 L N 6.609 127.890 121.223 0.097 0.000 2.329 257 L HA 0.432 4.772 4.340 -0.001 0.000 0.279 257 L C 0.367 177.304 176.870 0.112 0.000 1.014 257 L CA -1.031 53.883 54.840 0.124 0.000 0.814 257 L CB 1.661 43.761 42.059 0.067 0.000 1.257 257 L HN 0.449 nan 8.230 nan 0.000 0.424 258 K N 1.220 121.573 120.400 -0.078 0.000 2.401 258 K HA 0.291 4.611 4.320 -0.001 0.000 0.278 258 K C -0.691 175.739 176.600 -0.283 0.000 1.018 258 K CA -0.304 55.706 56.287 -0.462 0.000 0.981 258 K CB 0.742 32.745 32.500 -0.829 0.000 0.933 258 K HN 0.535 nan 8.250 nan 0.000 0.477 259 C N 1.565 120.702 119.300 -0.271 0.000 2.710 259 C HA 0.328 4.788 4.460 -0.001 0.000 0.367 259 C C 0.087 175.078 174.990 0.002 0.000 1.315 259 C CA -1.023 57.926 59.018 -0.116 0.000 1.764 259 C CB 1.183 28.866 27.740 -0.095 0.000 2.182 259 C HN 0.778 nan 8.230 nan 0.000 0.491 260 K N 0.328 120.721 120.400 -0.012 0.000 2.472 260 K HA 0.359 4.679 4.320 -0.001 0.000 0.280 260 K C 0.996 177.596 176.600 -0.001 0.000 1.028 260 K CA 1.459 57.755 56.287 0.016 0.000 1.045 260 K CB -0.289 32.198 32.500 -0.022 0.000 0.902 260 K HN 1.130 nan 8.250 nan 0.000 0.478 261 G N 4.579 113.356 108.800 -0.038 0.000 2.179 261 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.220 261 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.220 261 G C 0.603 175.422 174.900 -0.135 0.000 0.990 261 G CA 0.274 45.314 45.100 -0.100 0.000 0.646 261 G HN 0.896 nan 8.290 nan 0.000 0.517 262 W N 1.126 122.317 121.300 -0.182 0.000 2.387 262 W HA 0.052 4.711 4.660 -0.001 0.000 0.272 262 W C 1.086 177.564 176.519 -0.069 0.000 1.224 262 W CA 1.377 58.582 57.345 -0.233 0.000 1.210 262 W CB -0.550 28.617 29.460 -0.489 0.000 1.125 262 W HN 0.379 nan 8.180 nan 0.000 0.572 263 E N 0.898 120.471 120.200 -1.045 0.000 2.153 263 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 263 E C 2.300 178.693 176.600 -0.344 0.000 0.988 263 E CA 3.082 58.919 56.400 -0.938 0.000 0.811 263 E CB -0.334 28.809 29.700 -0.929 0.000 0.746 263 E HN 0.421 nan 8.360 nan 0.000 0.466 264 T N -3.128 111.291 114.554 -0.225 0.000 2.959 264 T HA 0.071 4.420 4.350 -0.001 0.000 0.254 264 T C 0.231 174.918 174.700 -0.022 0.000 1.003 264 T CA -0.265 61.775 62.100 -0.101 0.000 0.950 264 T CB 0.343 69.150 68.868 -0.100 0.000 1.090 264 T HN -0.118 nan 8.240 nan 0.000 0.503 265 D N 2.820 123.223 120.400 0.006 0.000 2.414 265 D HA 0.345 4.984 4.640 -0.001 0.000 0.232 265 D C -1.900 174.501 176.300 0.168 0.000 1.070 265 D CA -2.569 51.470 54.000 0.065 0.000 0.839 265 D CB 2.353 43.181 40.800 0.046 0.000 1.079 265 D HN -0.026 nan 8.370 nan 0.000 0.521 266 P HA 0.022 nan 4.420 nan 0.000 0.242 266 P C 0.068 177.559 177.300 0.319 0.000 1.197 266 P CA 0.375 63.628 63.100 0.255 0.000 0.765 266 P CB 0.485 32.263 31.700 0.130 0.000 0.936 267 N N -0.315 118.551 118.700 0.278 0.000 2.235 267 N HA 0.145 4.884 4.740 -0.001 0.000 0.231 267 N C 0.255 175.942 175.510 0.295 0.000 1.177 267 N CA -0.151 53.066 53.050 0.279 0.000 0.874 267 N CB 0.735 39.307 38.487 0.142 0.000 1.097 267 N HN 0.027 nan 8.380 nan 0.000 0.518 268 A N 0.981 123.954 122.820 0.255 0.000 3.063 268 A HA 0.373 4.693 4.320 -0.001 0.000 0.263 268 A C -0.882 176.574 177.584 -0.212 0.000 1.736 268 A CA 0.174 52.221 52.037 0.017 0.000 1.408 268 A CB -0.759 18.226 19.000 -0.027 0.000 1.108 268 A HN 0.185 nan 8.150 nan 0.000 0.621 269 Y N -0.711 119.611 120.300 0.036 0.000 2.638 269 Y HA 0.608 5.158 4.550 -0.000 0.000 0.335 269 Y C -0.045 175.864 175.900 0.016 0.000 1.155 269 Y CA -1.095 57.019 58.100 0.025 0.000 1.046 269 Y CB 1.694 40.167 38.460 0.021 0.000 1.303 269 Y HN 0.500 nan 8.280 nan 0.000 0.460 270 I N -1.462 119.230 120.570 0.204 0.000 3.002 270 I HA 0.617 4.787 4.170 -0.001 0.000 0.310 270 I C -1.857 174.376 176.117 0.193 0.000 1.087 270 I CA -1.261 60.143 61.300 0.173 0.000 1.017 270 I CB 2.605 40.705 38.000 0.167 0.000 1.226 270 I HN 0.570 nan 8.210 nan 0.000 0.443 271 Y N 2.873 123.238 120.300 0.107 0.000 2.320 271 Y HA 0.569 5.119 4.550 -0.001 0.000 0.334 271 Y C -1.473 174.545 175.900 0.197 0.000 1.055 271 Y CA -0.625 57.537 58.100 0.104 0.000 1.143 271 Y CB 1.405 39.885 38.460 0.033 0.000 1.193 271 Y HN 0.554 nan 8.280 nan 0.000 0.477 272 F N 4.795 124.477 119.950 -0.446 0.000 2.493 272 F HA 0.478 5.004 4.527 -0.001 0.000 0.329 272 F C -0.676 175.092 175.800 -0.053 0.000 1.126 272 F CA -0.450 57.496 58.000 -0.089 0.000 0.937 272 F CB 1.258 40.267 39.000 0.015 0.000 1.146 272 F HN 0.386 nan 8.300 nan 0.000 0.442 273 T N 7.017 121.604 114.554 0.056 0.000 2.795 273 T HA 0.431 4.780 4.350 -0.001 0.000 0.282 273 T C 0.033 174.868 174.700 0.225 0.000 0.980 273 T CA -0.487 61.755 62.100 0.236 0.000 1.012 273 T CB 1.014 69.993 68.868 0.185 0.000 0.936 273 T HN 0.296 nan 8.240 nan 0.000 0.457 274 I N 3.933 124.757 120.570 0.424 0.000 2.256 274 I HA 0.172 4.342 4.170 -0.001 0.000 0.294 274 I C 0.717 176.978 176.117 0.240 0.000 1.127 274 I CA -0.067 61.470 61.300 0.396 0.000 1.247 274 I CB 0.197 38.414 38.000 0.361 0.000 1.460 274 I HN 0.604 nan 8.210 nan 0.000 0.511 275 Q N 4.818 124.733 119.800 0.192 0.000 2.295 275 Q HA 0.034 4.373 4.340 -0.001 0.000 0.259 275 Q C 1.184 177.276 176.000 0.153 0.000 0.976 275 Q CA -0.006 55.878 55.803 0.135 0.000 0.923 275 Q CB 1.281 30.074 28.738 0.092 0.000 1.185 275 Q HN 0.635 nan 8.270 nan 0.000 0.410 276 E N 2.914 123.173 120.200 0.098 0.000 2.086 276 E HA -0.305 4.045 4.350 -0.001 0.000 0.200 276 E C 0.902 177.577 176.600 0.125 0.000 1.012 276 E CA 2.039 58.486 56.400 0.078 0.000 0.812 276 E CB 0.284 29.992 29.700 0.014 0.000 0.743 276 E HN 0.698 nan 8.360 nan 0.000 0.453 277 Q N -0.159 119.702 119.800 0.101 0.000 2.488 277 Q HA -0.007 4.333 4.340 -0.001 0.000 0.211 277 Q C 0.821 176.893 176.000 0.120 0.000 0.967 277 Q CA 0.816 56.678 55.803 0.099 0.000 0.926 277 Q CB 0.110 28.887 28.738 0.065 0.000 0.992 277 Q HN 0.137 nan 8.270 nan 0.000 0.506 278 N N -0.575 118.215 118.700 0.150 0.000 2.238 278 N HA 0.007 4.747 4.740 -0.001 0.000 0.222 278 N C 0.046 175.673 175.510 0.194 0.000 1.133 278 N CA -0.207 52.926 53.050 0.139 0.000 0.854 278 N CB 0.041 38.588 38.487 0.100 0.000 1.041 278 N HN 0.396 nan 8.380 nan 0.000 0.510 279 W N 0.929 122.267 121.300 0.062 0.000 2.358 279 W HA -0.159 4.500 4.660 -0.000 0.000 0.303 279 W C 0.911 177.483 176.519 0.088 0.000 1.208 279 W CA 1.239 58.633 57.345 0.081 0.000 1.274 279 W CB 0.222 29.727 29.460 0.074 0.000 1.138 279 W HN 0.223 nan 8.180 nan 0.000 0.515 280 E N 0.215 120.396 120.200 -0.032 0.000 2.058 280 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 280 E C 1.758 178.258 176.600 -0.167 0.000 0.997 280 E CA 1.373 57.688 56.400 -0.141 0.000 0.801 280 E CB -0.537 29.167 29.700 0.007 0.000 0.746 280 E HN 0.234 nan 8.360 nan 0.000 0.450 281 N N 0.298 118.964 118.700 -0.058 0.000 2.166 281 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 281 N C 1.849 177.291 175.510 -0.114 0.000 1.019 281 N CA 1.320 54.376 53.050 0.009 0.000 0.856 281 N CB -0.508 38.033 38.487 0.090 0.000 0.993 281 N HN 0.105 nan 8.380 nan 0.000 0.426 282 T N 0.289 114.737 114.554 -0.176 0.000 2.746 282 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 282 T C 2.212 176.660 174.700 -0.420 0.000 1.039 282 T CA 0.889 62.858 62.100 -0.219 0.000 1.142 282 T CB -0.483 68.330 68.868 -0.092 0.000 0.866 282 T HN 0.317 nan 8.240 nan 0.000 0.444 283 C N 1.318 120.245 119.300 -0.622 0.000 2.429 283 C HA -0.022 4.437 4.460 -0.001 0.000 0.277 283 C C 2.737 177.470 174.990 -0.430 0.000 1.262 283 C CA 0.484 59.152 59.018 -0.583 0.000 1.733 283 C CB -0.755 26.629 27.740 -0.593 0.000 2.010 283 C HN 0.588 nan 8.230 nan 0.000 0.483 284 K N 1.146 121.335 120.400 -0.352 0.000 2.057 284 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 284 K C 2.288 178.559 176.600 -0.548 0.000 1.049 284 K CA 1.526 57.645 56.287 -0.280 0.000 0.931 284 K CB -0.357 32.118 32.500 -0.042 0.000 0.714 284 K HN 0.464 nan 8.250 nan 0.000 0.440 285 A N 1.987 124.206 122.820 -1.000 0.000 1.917 285 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 285 A C 2.067 179.297 177.584 -0.590 0.000 1.182 285 A CA 1.818 53.000 52.037 -1.425 0.000 0.633 285 A CB -0.766 17.552 19.000 -1.136 0.000 0.819 285 A HN 0.516 nan 8.150 nan 0.000 0.448 286 I N -4.523 115.785 120.570 -0.436 0.000 3.861 286 I HA 0.502 4.671 4.170 -0.001 0.000 0.329 286 I C 1.021 176.921 176.117 -0.361 0.000 1.321 286 I CA 0.461 61.557 61.300 -0.341 0.000 1.126 286 I CB -0.305 37.544 38.000 -0.251 0.000 1.018 286 I HN 0.386 nan 8.210 nan 0.000 0.407 287 G N 2.450 111.038 108.800 -0.354 0.000 2.221 287 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.265 287 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.265 287 G C 0.093 174.746 174.900 -0.413 0.000 1.041 287 G CA -0.019 44.893 45.100 -0.313 0.000 0.807 287 G HN 0.441 nan 8.290 nan 0.000 0.502 288 K N -0.024 120.057 120.400 -0.531 0.000 3.122 288 K HA 0.233 4.553 4.320 -0.001 0.000 0.193 288 K C -1.411 174.891 176.600 -0.496 0.000 1.141 288 K CA -1.153 54.681 56.287 -0.755 0.000 0.975 288 K CB 1.816 33.427 32.500 -1.482 0.000 1.173 288 K HN 0.258 nan 8.250 nan 0.000 0.546 289 P HA -0.230 nan 4.420 nan 0.000 0.218 289 P C 1.068 178.310 177.300 -0.096 0.000 1.148 289 P CA 1.290 64.285 63.100 -0.176 0.000 0.822 289 P CB 0.334 31.958 31.700 -0.126 0.000 0.784 290 E N -0.707 119.421 120.200 -0.119 0.000 2.209 290 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 290 E C 1.441 178.153 176.600 0.188 0.000 0.993 290 E CA 1.090 57.496 56.400 0.010 0.000 0.819 290 E CB -1.279 28.416 29.700 -0.009 0.000 0.745 290 E HN 0.305 nan 8.360 nan 0.000 0.477 291 W N 1.128 122.356 121.300 -0.119 0.000 2.937 291 W HA 0.246 4.905 4.660 -0.000 0.000 0.245 291 W C 2.063 178.730 176.519 0.246 0.000 1.306 291 W CA -0.516 56.807 57.345 -0.037 0.000 1.470 291 W CB -0.631 28.723 29.460 -0.177 0.000 1.132 291 W HN 0.052 nan 8.180 nan 0.000 0.675 292 I N 0.291 121.035 120.570 0.289 0.000 2.252 292 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 292 I C 2.286 178.579 176.117 0.293 0.000 1.102 292 I CA 2.145 63.600 61.300 0.258 0.000 1.385 292 I CB -0.555 37.499 38.000 0.091 0.000 1.064 292 I HN -0.065 nan 8.210 nan 0.000 0.414 293 T N -3.995 110.697 114.554 0.230 0.000 3.010 293 T HA 0.080 4.429 4.350 -0.001 0.000 0.257 293 T C 0.651 175.465 174.700 0.190 0.000 1.020 293 T CA -0.425 61.785 62.100 0.184 0.000 0.938 293 T CB -0.140 68.802 68.868 0.124 0.000 1.049 293 T HN 0.045 nan 8.240 nan 0.000 0.522 294 D N 3.490 124.040 120.400 0.250 0.000 2.434 294 D HA 0.105 4.745 4.640 -0.001 0.000 0.252 294 D C -1.577 174.853 176.300 0.217 0.000 1.185 294 D CA -1.824 52.328 54.000 0.253 0.000 0.886 294 D CB 1.666 42.689 40.800 0.372 0.000 1.148 294 D HN 0.052 nan 8.370 nan 0.000 0.483 295 P HA -0.075 nan 4.420 nan 0.000 0.223 295 P C 0.698 178.007 177.300 0.014 0.000 1.144 295 P CA 0.950 64.088 63.100 0.064 0.000 0.783 295 P CB 0.186 31.907 31.700 0.035 0.000 0.771 296 A N -2.583 120.236 122.820 -0.001 0.000 2.167 296 A HA -0.062 4.257 4.320 -0.001 0.000 0.214 296 A C 1.189 178.575 177.584 -0.330 0.000 1.151 296 A CA 1.040 52.960 52.037 -0.194 0.000 0.735 296 A CB -0.999 17.774 19.000 -0.379 0.000 0.802 296 A HN 0.196 nan 8.150 nan 0.000 0.467 297 Y N -1.310 118.939 120.300 -0.086 0.000 2.425 297 Y HA 0.042 4.592 4.550 -0.000 0.000 0.261 297 Y C 2.477 178.187 175.900 -0.317 0.000 1.084 297 Y CA 0.385 58.355 58.100 -0.215 0.000 1.248 297 Y CB 0.199 38.609 38.460 -0.084 0.000 1.270 297 Y HN 0.331 nan 8.280 nan 0.000 0.524 298 S N -0.386 115.336 115.700 0.037 0.000 2.481 298 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 298 S C 0.925 175.442 174.600 -0.139 0.000 0.996 298 S CA 0.826 59.055 58.200 0.048 0.000 0.942 298 S CB -0.789 62.498 63.200 0.146 0.000 0.768 298 S HN 0.306 nan 8.310 nan 0.000 0.520 299 T N -3.061 111.364 114.554 -0.215 0.000 2.916 299 T HA 0.831 5.180 4.350 -0.001 0.000 0.292 299 T C 1.042 175.553 174.700 -0.315 0.000 1.055 299 T CA -0.431 61.550 62.100 -0.198 0.000 1.009 299 T CB 1.574 70.409 68.868 -0.055 0.000 1.118 299 T HN 0.101 nan 8.240 nan 0.000 0.497 300 A N 0.587 123.228 122.820 -0.297 0.000 1.908 300 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 300 A C 2.153 179.542 177.584 -0.325 0.000 1.181 300 A CA 1.511 53.332 52.037 -0.360 0.000 0.627 300 A CB -1.344 17.454 19.000 -0.338 0.000 0.818 300 A HN 0.987 nan 8.150 nan 0.000 0.445 301 H N -0.506 118.478 119.070 -0.144 0.000 2.387 301 H HA -0.055 4.501 4.556 -0.001 0.000 0.299 301 H C 2.530 177.788 175.328 -0.117 0.000 1.090 301 H CA 1.496 57.485 56.048 -0.098 0.000 1.332 301 H CB -0.443 29.284 29.762 -0.059 0.000 1.386 301 H HN 0.545 nan 8.280 nan 0.000 0.516 302 A N 1.313 124.104 122.820 -0.048 0.000 1.930 302 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 302 A C 2.491 179.935 177.584 -0.234 0.000 1.175 302 A CA 0.956 52.929 52.037 -0.105 0.000 0.627 302 A CB -0.278 18.656 19.000 -0.110 0.000 0.815 302 A HN 0.303 nan 8.150 nan 0.000 0.443 303 R N -1.171 119.066 120.500 -0.440 0.000 2.115 303 R HA -0.126 4.214 4.340 -0.001 0.000 0.230 303 R C 2.377 178.241 176.300 -0.727 0.000 1.111 303 R CA 1.325 56.947 56.100 -0.797 0.000 0.976 303 R CB -0.249 29.570 30.300 -0.801 0.000 0.870 303 R HN 0.545 nan 8.270 nan 0.000 0.445 304 Q N 0.951 120.526 119.800 -0.374 0.000 2.077 304 Q HA -0.125 4.215 4.340 -0.001 0.000 0.206 304 Q C -0.892 175.018 176.000 -0.150 0.000 0.989 304 Q CA 1.879 57.551 55.803 -0.218 0.000 0.853 304 Q CB -0.984 27.736 28.738 -0.029 0.000 0.907 304 Q HN 0.187 nan 8.270 nan 0.000 0.418 305 P HA -0.091 nan 4.420 nan 0.000 0.225 305 P C -0.474 176.821 177.300 -0.009 0.000 1.148 305 P CA 1.515 64.595 63.100 -0.034 0.000 0.779 305 P CB -0.102 31.586 31.700 -0.020 0.000 0.780 306 H N -4.491 114.455 119.070 -0.206 0.000 2.575 306 H HA 0.333 4.888 4.556 -0.001 0.000 0.256 306 H C 1.285 176.456 175.328 -0.261 0.000 1.162 306 H CA -0.545 55.381 56.048 -0.203 0.000 0.969 306 H CB -0.788 28.818 29.762 -0.261 0.000 1.796 306 H HN -0.158 nan 8.280 nan 0.000 0.607 307 I N 0.282 120.559 120.570 -0.489 0.000 2.335 307 I HA -0.188 3.982 4.170 -0.001 0.000 0.251 307 I C 1.044 176.749 176.117 -0.688 0.000 1.129 307 I CA 1.327 62.200 61.300 -0.711 0.000 1.402 307 I CB -0.331 37.232 38.000 -0.728 0.000 1.069 307 I HN 0.351 nan 8.210 nan 0.000 0.424 308 F N 0.235 120.059 119.950 -0.210 0.000 2.367 308 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 308 F C 2.186 177.955 175.800 -0.052 0.000 1.094 308 F CA 0.864 58.802 58.000 -0.104 0.000 1.409 308 F CB -0.525 38.392 39.000 -0.139 0.000 1.064 308 F HN 0.079 nan 8.300 nan 0.000 0.528 309 D N 0.593 121.049 120.400 0.094 0.000 2.144 309 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 309 D C 2.351 178.719 176.300 0.113 0.000 0.984 309 D CA 1.263 55.331 54.000 0.113 0.000 0.834 309 D CB -0.325 40.553 40.800 0.130 0.000 0.955 309 D HN 0.261 nan 8.370 nan 0.000 0.465 310 I N -0.057 120.494 120.570 -0.032 0.000 2.202 310 I HA -0.236 3.933 4.170 -0.001 0.000 0.242 310 I C 2.204 178.314 176.117 -0.011 0.000 1.091 310 I CA 0.848 62.137 61.300 -0.019 0.000 1.368 310 I CB -0.289 37.561 38.000 -0.250 0.000 1.058 310 I HN -0.084 nan 8.210 nan 0.000 0.410 311 F N 0.754 120.667 119.950 -0.061 0.000 2.161 311 F HA -0.271 4.255 4.527 -0.001 0.000 0.300 311 F C 2.639 178.422 175.800 -0.028 0.000 1.089 311 F CA 0.820 58.758 58.000 -0.103 0.000 1.282 311 F CB -0.435 38.451 39.000 -0.190 0.000 1.010 311 F HN 0.052 nan 8.300 nan 0.000 0.485 312 A N -0.177 122.763 122.820 0.200 0.000 1.902 312 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 312 A C 1.944 179.604 177.584 0.126 0.000 1.181 312 A CA 1.968 54.093 52.037 0.145 0.000 0.623 312 A CB -0.674 18.406 19.000 0.133 0.000 0.818 312 A HN 0.333 nan 8.150 nan 0.000 0.443 313 E N 0.138 120.435 120.200 0.162 0.000 2.072 313 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 313 E C 1.707 178.359 176.600 0.087 0.000 0.985 313 E CA 1.302 57.793 56.400 0.152 0.000 0.801 313 E CB -0.348 29.524 29.700 0.286 0.000 0.750 313 E HN 0.664 nan 8.360 nan 0.000 0.452 314 I N 0.378 120.985 120.570 0.061 0.000 2.226 314 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 314 I C 2.455 178.599 176.117 0.045 0.000 1.100 314 I CA 1.323 62.616 61.300 -0.012 0.000 1.374 314 I CB -0.273 37.560 38.000 -0.278 0.000 1.057 314 I HN 0.177 nan 8.210 nan 0.000 0.413 315 E N 1.331 121.554 120.200 0.038 0.000 2.204 315 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 315 E C 2.039 178.649 176.600 0.015 0.000 0.990 315 E CA 0.925 57.335 56.400 0.018 0.000 0.821 315 E CB 0.138 29.848 29.700 0.017 0.000 0.750 315 E HN 0.383 nan 8.360 nan 0.000 0.477 316 K N -0.424 120.006 120.400 0.049 0.000 2.152 316 K HA -0.209 4.111 4.320 -0.001 0.000 0.206 316 K C 1.987 178.626 176.600 0.065 0.000 1.048 316 K CA 1.447 57.764 56.287 0.050 0.000 0.933 316 K CB -0.221 32.313 32.500 0.056 0.000 0.721 316 K HN 0.259 nan 8.250 nan 0.000 0.447 317 Y N 1.629 121.913 120.300 -0.025 0.000 2.176 317 Y HA -0.192 4.358 4.550 -0.001 0.000 0.291 317 Y C 2.520 178.414 175.900 -0.011 0.000 1.122 317 Y CA 1.929 60.009 58.100 -0.033 0.000 1.128 317 Y CB -0.828 37.605 38.460 -0.045 0.000 1.005 317 Y HN 0.098 nan 8.280 nan 0.000 0.509 318 T N -0.970 113.396 114.554 -0.313 0.000 2.803 318 T HA -0.195 4.155 4.350 -0.001 0.000 0.269 318 T C 1.881 176.418 174.700 -0.271 0.000 1.052 318 T CA 1.846 63.710 62.100 -0.393 0.000 1.136 318 T CB -1.630 67.179 68.868 -0.099 0.000 0.864 318 T HN 0.373 nan 8.240 nan 0.000 0.467 319 V N 1.274 121.095 119.914 -0.155 0.000 2.867 319 V HA -0.070 4.050 4.120 -0.001 0.000 0.260 319 V C 2.586 178.648 176.094 -0.053 0.000 1.099 319 V CA 1.787 64.053 62.300 -0.056 0.000 1.122 319 V CB -1.988 29.847 31.823 0.020 0.000 0.708 319 V HN 0.769 nan 8.190 nan 0.000 0.490 320 T N -1.150 113.317 114.554 -0.144 0.000 3.081 320 T HA 0.309 4.659 4.350 -0.001 0.000 0.255 320 T C 0.695 175.316 174.700 -0.130 0.000 1.113 320 T CA 0.530 62.564 62.100 -0.111 0.000 1.082 320 T CB -0.200 68.613 68.868 -0.091 0.000 0.939 320 T HN 0.689 nan 8.240 nan 0.000 0.506 321 I N -0.978 119.472 120.570 -0.200 0.000 3.042 321 I HA 0.681 4.851 4.170 -0.001 0.000 0.310 321 I C -1.135 174.929 176.117 -0.088 0.000 1.117 321 I CA -1.696 59.522 61.300 -0.137 0.000 1.003 321 I CB 1.303 39.210 38.000 -0.154 0.000 1.228 321 I HN -0.059 nan 8.210 nan 0.000 0.443 322 D N 2.789 123.174 120.400 -0.026 0.000 2.443 322 D HA 0.054 4.694 4.640 -0.001 0.000 0.239 322 D C 1.535 177.833 176.300 -0.002 0.000 1.136 322 D CA 0.220 54.224 54.000 0.007 0.000 0.879 322 D CB 1.128 41.966 40.800 0.062 0.000 1.195 322 D HN 0.670 nan 8.370 nan 0.000 0.443 323 K N 3.193 123.567 120.400 -0.044 0.000 2.113 323 K HA -0.278 4.042 4.320 -0.001 0.000 0.208 323 K C 1.276 177.822 176.600 -0.091 0.000 1.047 323 K CA 1.317 57.548 56.287 -0.093 0.000 0.928 323 K CB -0.324 32.077 32.500 -0.166 0.000 0.716 323 K HN 0.566 nan 8.250 nan 0.000 0.446 324 H N 1.128 120.239 119.070 0.069 0.000 2.423 324 H HA 0.021 4.576 4.556 -0.001 0.000 0.297 324 H C 1.964 177.348 175.328 0.094 0.000 1.075 324 H CA 1.239 57.333 56.048 0.076 0.000 1.342 324 H CB 0.141 29.938 29.762 0.059 0.000 1.395 324 H HN 0.427 nan 8.280 nan 0.000 0.530 325 E N 0.664 120.978 120.200 0.190 0.000 2.106 325 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 325 E C 2.400 179.130 176.600 0.218 0.000 0.984 325 E CA 0.668 57.172 56.400 0.172 0.000 0.806 325 E CB 0.016 29.787 29.700 0.118 0.000 0.750 325 E HN 0.365 nan 8.360 nan 0.000 0.458 326 A N 1.221 124.143 122.820 0.171 0.000 1.877 326 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 326 A C 2.560 180.339 177.584 0.325 0.000 1.186 326 A CA 1.244 53.434 52.037 0.255 0.000 0.620 326 A CB -0.638 18.437 19.000 0.124 0.000 0.822 326 A HN 0.110 nan 8.150 nan 0.000 0.443 327 V N -0.209 119.836 119.914 0.219 0.000 2.427 327 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 327 V C 3.022 179.230 176.094 0.190 0.000 1.051 327 V CA 1.714 64.127 62.300 0.189 0.000 1.048 327 V CB -1.131 30.774 31.823 0.137 0.000 0.666 327 V HN 0.608 nan 8.190 nan 0.000 0.456 328 A N -0.779 122.164 122.820 0.205 0.000 1.933 328 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 328 A C 2.155 179.866 177.584 0.212 0.000 1.175 328 A CA 2.164 54.308 52.037 0.178 0.000 0.628 328 A CB -0.681 18.421 19.000 0.169 0.000 0.814 328 A HN 0.657 nan 8.150 nan 0.000 0.444 329 Y N 0.196 120.609 120.300 0.188 0.000 2.153 329 Y HA -0.026 4.524 4.550 -0.001 0.000 0.289 329 Y C 1.902 177.980 175.900 0.297 0.000 1.127 329 Y CA 1.710 59.949 58.100 0.231 0.000 1.131 329 Y CB -0.313 38.318 38.460 0.285 0.000 0.995 329 Y HN 0.176 nan 8.280 nan 0.000 0.505 330 L N -0.196 121.139 121.223 0.187 0.000 2.156 330 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 330 L C 2.407 179.328 176.870 0.085 0.000 1.095 330 L CA 1.676 56.583 54.840 0.111 0.000 0.770 330 L CB -0.896 41.312 42.059 0.248 0.000 0.914 330 L HN 0.370 nan 8.230 nan 0.000 0.439 331 T N -3.855 110.733 114.554 0.056 0.000 3.072 331 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 331 T C 1.632 176.306 174.700 -0.043 0.000 1.127 331 T CA 0.616 62.723 62.100 0.012 0.000 1.107 331 T CB -0.180 68.699 68.868 0.019 0.000 0.910 331 T HN 0.379 nan 8.240 nan 0.000 0.513 332 Q N -0.044 119.689 119.800 -0.112 0.000 2.291 332 Q HA 0.055 4.395 4.340 -0.001 0.000 0.205 332 Q C 0.689 176.415 176.000 -0.456 0.000 0.970 332 Q CA 1.028 56.642 55.803 -0.315 0.000 0.876 332 Q CB -0.264 28.172 28.738 -0.503 0.000 0.935 332 Q HN 0.656 nan 8.270 nan 0.000 0.455 333 F N 0.038 119.872 119.950 -0.194 0.000 2.639 333 F HA 0.128 4.655 4.527 -0.001 0.000 0.300 333 F C 0.137 175.869 175.800 -0.113 0.000 1.109 333 F CA -0.230 57.673 58.000 -0.162 0.000 1.335 333 F CB 0.493 39.371 39.000 -0.203 0.000 1.014 333 F HN -0.090 nan 8.300 nan 0.000 0.537 334 D N 1.152 121.561 120.400 0.016 0.000 2.911 334 D HA -0.228 4.412 4.640 -0.001 0.000 0.227 334 D C 0.045 176.341 176.300 -0.007 0.000 1.164 334 D CA 0.503 54.502 54.000 -0.001 0.000 0.782 334 D CB -1.121 39.678 40.800 -0.002 0.000 1.094 334 D HN 0.244 nan 8.370 nan 0.000 0.425 335 I N 0.742 121.295 120.570 -0.028 0.000 2.441 335 I HA 0.195 4.365 4.170 -0.001 0.000 0.287 335 I C -1.770 174.267 176.117 -0.133 0.000 1.049 335 I CA -1.600 59.620 61.300 -0.134 0.000 1.381 335 I CB 0.866 38.698 38.000 -0.279 0.000 1.409 335 I HN -0.153 nan 8.210 nan 0.000 0.523 336 P HA 0.170 nan 4.420 nan 0.000 0.281 336 P C -1.058 176.196 177.300 -0.076 0.000 1.286 336 P CA -0.298 62.770 63.100 -0.055 0.000 0.772 336 P CB 0.336 32.035 31.700 -0.001 0.000 0.862 337 C N 1.550 120.836 119.300 -0.023 0.000 3.312 337 C HA 0.956 5.415 4.460 -0.001 0.000 0.332 337 C C -1.215 173.822 174.990 0.079 0.000 1.340 337 C CA -0.959 58.078 59.018 0.031 0.000 1.265 337 C CB 1.262 28.972 27.740 -0.050 0.000 1.563 337 C HN 0.682 nan 8.230 nan 0.000 0.471 338 A N 1.197 124.090 122.820 0.123 0.000 2.608 338 A HA 0.997 5.317 4.320 -0.001 0.000 0.292 338 A C -3.364 174.281 177.584 0.102 0.000 1.066 338 A CA -1.013 51.084 52.037 0.100 0.000 0.676 338 A CB 0.977 20.026 19.000 0.081 0.000 1.277 338 A HN 0.741 nan 8.150 nan 0.000 0.413 339 P HA 0.328 nan 4.420 nan 0.000 0.274 339 P C -0.343 176.986 177.300 0.047 0.000 1.231 339 P CA -0.180 62.921 63.100 0.001 0.000 0.790 339 P CB 0.642 32.239 31.700 -0.171 0.000 0.951 340 V N 3.918 123.873 119.914 0.069 0.000 2.381 340 V HA 0.018 4.138 4.120 -0.001 0.000 0.257 340 V C 0.671 176.800 176.094 0.058 0.000 1.057 340 V CA 0.157 62.500 62.300 0.072 0.000 1.013 340 V CB -1.006 30.877 31.823 0.100 0.000 1.069 340 V HN 0.331 nan 8.190 nan 0.000 0.484 341 L N 5.441 126.697 121.223 0.054 0.000 2.331 341 L HA 0.316 4.656 4.340 -0.001 0.000 0.278 341 L C 1.070 177.974 176.870 0.058 0.000 1.106 341 L CA 0.155 55.037 54.840 0.070 0.000 0.824 341 L CB 1.245 43.351 42.059 0.078 0.000 1.142 341 L HN 0.786 nan 8.230 nan 0.000 0.443 345 E N 0.956 121.185 120.200 0.049 0.000 2.085 345 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 345 E C 1.712 178.336 176.600 0.041 0.000 0.994 345 E CA 1.870 58.303 56.400 0.056 0.000 0.801 345 E CB -0.108 29.651 29.700 0.097 0.000 0.743 345 E HN 0.338 nan 8.360 nan 0.000 0.453 346 I N 1.259 121.853 120.570 0.039 0.000 2.286 346 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 346 I C 2.640 178.767 176.117 0.017 0.000 1.115 346 I CA 1.262 62.578 61.300 0.027 0.000 1.392 346 I CB -0.313 37.702 38.000 0.026 0.000 1.065 346 I HN 0.127 nan 8.210 nan 0.000 0.418 347 S N 0.767 116.478 115.700 0.019 0.000 2.447 347 S HA -0.060 4.409 4.470 -0.001 0.000 0.233 347 S C 1.681 176.285 174.600 0.007 0.000 1.006 347 S CA 0.871 59.079 58.200 0.014 0.000 0.957 347 S CB -0.401 62.811 63.200 0.020 0.000 0.773 347 S HN 0.481 nan 8.310 nan 0.000 0.507 348 L N 0.739 121.967 121.223 0.008 0.000 2.766 348 L HA 0.376 4.716 4.340 -0.001 0.000 0.242 348 L C 0.203 177.070 176.870 -0.005 0.000 1.136 348 L CA -0.234 54.607 54.840 0.001 0.000 0.933 348 L CB -0.050 42.011 42.059 0.003 0.000 1.241 348 L HN 0.180 nan 8.230 nan 0.000 0.522 349 D N 1.403 121.801 120.400 -0.002 0.000 2.401 349 D HA 0.042 4.682 4.640 -0.001 0.000 0.254 349 D C -1.444 174.847 176.300 -0.014 0.000 1.192 349 D CA -1.374 52.623 54.000 -0.006 0.000 0.885 349 D CB 1.320 42.123 40.800 0.003 0.000 1.147 349 D HN -0.101 nan 8.370 nan 0.000 0.478 350 P HA -0.148 nan 4.420 nan 0.000 0.218 350 P C 1.278 178.564 177.300 -0.024 0.000 1.149 350 P CA 0.922 64.009 63.100 -0.022 0.000 0.817 350 P CB -0.030 31.656 31.700 -0.023 0.000 0.785 351 S N -0.468 115.220 115.700 -0.020 0.000 2.402 351 S HA -0.097 4.373 4.470 -0.001 0.000 0.229 351 S C 1.944 176.529 174.600 -0.025 0.000 1.021 351 S CA 0.939 59.127 58.200 -0.021 0.000 0.974 351 S CB -1.587 61.604 63.200 -0.014 0.000 0.800 351 S HN 0.072 nan 8.310 nan 0.000 0.484 352 L N 0.502 121.712 121.223 -0.021 0.000 2.217 352 L HA 0.043 4.383 4.340 -0.001 0.000 0.211 352 L C 3.033 179.880 176.870 -0.039 0.000 1.107 352 L CA 0.634 55.458 54.840 -0.027 0.000 0.783 352 L CB -0.389 41.660 42.059 -0.017 0.000 0.919 352 L HN 0.232 nan 8.230 nan 0.000 0.442 353 R N 0.033 120.510 120.500 -0.039 0.000 2.075 353 R HA -0.166 4.174 4.340 -0.001 0.000 0.232 353 R C 2.062 178.329 176.300 -0.055 0.000 1.126 353 R CA 1.172 57.242 56.100 -0.050 0.000 0.963 353 R CB -0.710 29.564 30.300 -0.044 0.000 0.858 353 R HN 0.461 nan 8.270 nan 0.000 0.435 354 Q N 1.069 120.842 119.800 -0.046 0.000 2.124 354 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 354 Q C 1.670 177.638 176.000 -0.054 0.000 0.977 354 Q CA 2.055 57.830 55.803 -0.046 0.000 0.850 354 Q CB 0.070 28.786 28.738 -0.037 0.000 0.901 354 Q HN 0.377 nan 8.270 nan 0.000 0.429 355 S N -1.634 114.035 115.700 -0.053 0.000 2.522 355 S HA 0.131 4.601 4.470 -0.001 0.000 0.227 355 S C 1.340 175.894 174.600 -0.077 0.000 0.986 355 S CA 0.563 58.728 58.200 -0.059 0.000 0.929 355 S CB 0.232 63.402 63.200 -0.050 0.000 0.769 355 S HN 0.664 nan 8.310 nan 0.000 0.529 356 G N 0.538 109.286 108.800 -0.086 0.000 2.143 356 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.248 356 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.248 356 G C 0.800 175.632 174.900 -0.114 0.000 0.991 356 G CA 0.450 45.480 45.100 -0.117 0.000 0.689 356 G HN 0.582 nan 8.290 nan 0.000 0.522 357 S N -1.485 114.168 115.700 -0.079 0.000 2.406 357 S HA 0.276 4.746 4.470 -0.001 0.000 0.224 357 S C 0.992 175.562 174.600 -0.050 0.000 1.030 357 S CA 1.068 59.234 58.200 -0.057 0.000 0.958 357 S CB 0.559 63.737 63.200 -0.036 0.000 0.811 357 S HN 0.562 nan 8.310 nan 0.000 0.489 358 V N 2.419 122.300 119.914 -0.055 0.000 2.448 358 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 358 V C -0.780 175.264 176.094 -0.083 0.000 1.025 358 V CA -0.531 61.739 62.300 -0.051 0.000 0.859 358 V CB 1.745 33.550 31.823 -0.030 0.000 0.988 358 V HN 0.031 nan 8.190 nan 0.000 0.431 359 V N 3.893 123.743 119.914 -0.107 0.000 2.531 359 V HA 0.423 4.543 4.120 -0.001 0.000 0.301 359 V C -0.130 175.854 176.094 -0.182 0.000 1.034 359 V CA -0.768 61.441 62.300 -0.153 0.000 0.865 359 V CB 1.934 33.631 31.823 -0.210 0.000 0.995 359 V HN 0.932 nan 8.190 nan 0.000 0.424 360 E N 3.052 123.151 120.200 -0.168 0.000 2.289 360 E HA 0.566 4.916 4.350 -0.001 0.000 0.278 360 E C -1.373 175.077 176.600 -0.250 0.000 1.032 360 E CA -0.254 56.030 56.400 -0.194 0.000 0.854 360 E CB 1.462 31.093 29.700 -0.116 0.000 1.046 360 E HN 0.520 nan 8.360 nan 0.000 0.409 361 V N 3.723 123.400 119.914 -0.395 0.000 2.709 361 V HA 0.196 4.316 4.120 -0.001 0.000 0.308 361 V C -0.576 175.400 176.094 -0.195 0.000 1.062 361 V CA -0.962 61.115 62.300 -0.370 0.000 0.901 361 V CB 1.824 33.243 31.823 -0.673 0.000 1.003 361 V HN 0.713 nan 8.190 nan 0.000 0.425 362 E N 2.877 123.058 120.200 -0.033 0.000 2.152 362 E HA 0.409 4.758 4.350 -0.001 0.000 0.285 362 E C -0.536 176.163 176.600 0.164 0.000 1.043 362 E CA -0.201 56.241 56.400 0.069 0.000 0.839 362 E CB 1.196 30.922 29.700 0.043 0.000 1.069 362 E HN 0.621 nan 8.360 nan 0.000 0.399 363 Q N 5.367 125.314 119.800 0.246 0.000 2.307 363 Q HA 0.437 4.777 4.340 -0.001 0.000 0.262 363 Q C -2.474 173.610 176.000 0.139 0.000 0.961 363 Q CA -2.646 53.305 55.803 0.247 0.000 0.882 363 Q CB 1.465 30.373 28.738 0.283 0.000 1.264 363 Q HN 0.345 nan 8.270 nan 0.000 0.446 364 P HA -0.021 nan 4.420 nan 0.000 0.264 364 P C -0.112 177.223 177.300 0.058 0.000 1.183 364 P CA 0.558 63.702 63.100 0.072 0.000 0.763 364 P CB 0.369 32.106 31.700 0.062 0.000 0.807 365 L N -0.503 120.747 121.223 0.045 0.000 4.977 365 L HA -0.346 3.994 4.340 -0.001 0.000 0.398 365 L C 1.794 178.687 176.870 0.038 0.000 0.818 365 L CA 1.692 56.552 54.840 0.034 0.000 2.090 365 L CB -1.165 40.907 42.059 0.022 0.000 1.320 365 L HN 0.461 nan 8.230 nan 0.000 0.615 366 R N 0.606 121.138 120.500 0.054 0.000 2.142 366 R HA 0.381 4.720 4.340 -0.001 0.000 0.204 366 R C 1.234 177.580 176.300 0.076 0.000 1.059 366 R CA 1.199 57.335 56.100 0.059 0.000 1.055 366 R CB 0.694 31.029 30.300 0.059 0.000 0.976 366 R HN 0.464 nan 8.270 nan 0.000 0.483 367 G N 1.242 110.099 108.800 0.095 0.000 2.484 367 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.225 367 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.225 367 G C -1.350 173.636 174.900 0.144 0.000 1.250 367 G CA -0.386 44.772 45.100 0.096 0.000 0.926 367 G HN 0.169 nan 8.290 nan 0.000 0.581 368 K N 0.953 121.420 120.400 0.112 0.000 2.298 368 K HA 0.536 4.855 4.320 -0.001 0.000 0.280 368 K C -0.110 176.611 176.600 0.201 0.000 1.032 368 K CA 0.216 56.566 56.287 0.106 0.000 0.958 368 K CB 0.606 33.130 32.500 0.041 0.000 0.978 368 K HN 0.806 nan 8.250 nan 0.000 0.472 369 Y N -0.733 119.585 120.300 0.030 0.000 2.609 369 Y HA 0.627 5.177 4.550 -0.001 0.000 0.342 369 Y C -0.927 174.989 175.900 0.027 0.000 1.058 369 Y CA -1.435 56.685 58.100 0.033 0.000 1.055 369 Y CB 1.090 39.578 38.460 0.046 0.000 1.292 369 Y HN 0.247 nan 8.280 nan 0.000 0.476 370 L N 2.098 123.367 121.223 0.078 0.000 2.322 370 L HA 0.687 5.027 4.340 -0.001 0.000 0.279 370 L C -0.034 176.872 176.870 0.061 0.000 1.036 370 L CA -0.702 54.118 54.840 -0.033 0.000 0.807 370 L CB 1.981 44.052 42.059 0.020 0.000 1.226 370 L HN 0.924 nan 8.230 nan 0.000 0.433 371 T N 0.931 115.469 114.554 -0.027 0.000 2.865 371 T HA 0.533 4.883 4.350 -0.001 0.000 0.294 371 T C -0.922 173.811 174.700 0.054 0.000 1.119 371 T CA -0.396 61.761 62.100 0.094 0.000 1.007 371 T CB 1.904 70.874 68.868 0.170 0.000 1.225 371 T HN 0.178 nan 8.240 nan 0.000 0.515 372 V N 3.098 123.076 119.914 0.107 0.000 2.488 372 V HA 0.541 4.661 4.120 -0.001 0.000 0.277 372 V C 1.400 177.550 176.094 0.094 0.000 1.046 372 V CA 0.092 62.441 62.300 0.081 0.000 0.986 372 V CB 0.851 32.730 31.823 0.094 0.000 0.989 372 V HN 1.036 nan 8.190 nan 0.000 0.475 373 G N 2.520 111.292 108.800 -0.047 0.000 2.489 373 G HA2 0.172 4.131 3.960 -0.001 0.000 0.271 373 G HA3 0.172 4.131 3.960 -0.001 0.000 0.271 373 G C 0.035 174.849 174.900 -0.145 0.000 1.427 373 G CA -0.291 44.656 45.100 -0.257 0.000 1.057 373 G HN 0.825 nan 8.290 nan 0.000 0.532 374 C N 1.844 120.968 119.300 -0.292 0.000 2.555 374 C HA 0.537 4.997 4.460 -0.001 0.000 0.385 374 C C -1.435 173.592 174.990 0.063 0.000 1.296 374 C CA -1.708 57.336 59.018 0.044 0.000 1.757 374 C CB -0.495 27.275 27.740 0.049 0.000 2.445 374 C HN 0.497 nan 8.230 nan 0.000 0.571 378 F N 0.567 120.472 119.950 -0.075 0.000 2.520 378 F HA 0.215 4.742 4.527 -0.001 0.000 0.322 378 F C 1.671 177.452 175.800 -0.030 0.000 1.103 378 F CA -0.687 57.296 58.000 -0.027 0.000 0.926 378 F CB 2.202 41.224 39.000 0.037 0.000 1.154 378 F HN 0.629 nan 8.300 nan 0.000 0.453 379 S N 1.019 116.822 115.700 0.170 0.000 2.461 379 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 379 S C 1.450 176.118 174.600 0.113 0.000 1.005 379 S CA 0.710 58.968 58.200 0.097 0.000 0.942 379 S CB -0.128 63.107 63.200 0.058 0.000 0.776 379 S HN 0.674 nan 8.310 nan 0.000 0.514 380 A N 0.306 123.231 122.820 0.174 0.000 2.348 380 A HA 0.642 4.961 4.320 -0.001 0.000 0.224 380 A C 0.258 177.976 177.584 0.223 0.000 1.227 380 A CA -0.451 51.675 52.037 0.149 0.000 0.885 380 A CB -0.186 18.877 19.000 0.105 0.000 0.933 380 A HN 0.878 nan 8.150 nan 0.000 0.506 381 F N -2.800 117.156 119.950 0.011 0.000 2.703 381 F HA 0.611 5.138 4.527 -0.001 0.000 0.308 381 F C -1.455 174.366 175.800 0.034 0.000 1.126 381 F CA -0.578 57.407 58.000 -0.025 0.000 0.959 381 F CB 0.908 39.841 39.000 -0.112 0.000 1.297 381 F HN -0.267 nan 8.300 nan 0.000 0.441 382 T N 4.004 118.300 114.554 -0.430 0.000 2.840 382 T HA 0.489 4.838 4.350 -0.001 0.000 0.287 382 T C -2.764 171.661 174.700 -0.458 0.000 0.991 382 T CA -1.191 60.615 62.100 -0.490 0.000 0.964 382 T CB 1.502 70.250 68.868 -0.200 0.000 0.954 382 T HN 0.418 nan 8.240 nan 0.000 0.438 383 P HA 0.268 nan 4.420 nan 0.000 0.269 383 P C -0.773 176.418 177.300 -0.182 0.000 1.209 383 P CA -0.320 62.666 63.100 -0.190 0.000 0.776 383 P CB 0.484 32.066 31.700 -0.196 0.000 0.876 384 D N 2.169 122.517 120.400 -0.088 0.000 2.441 384 D HA 0.267 4.906 4.640 -0.001 0.000 0.231 384 D C -0.535 175.684 176.300 -0.136 0.000 1.073 384 D CA -0.343 53.595 54.000 -0.102 0.000 0.850 384 D CB 0.023 40.811 40.800 -0.021 0.000 1.062 384 D HN 0.159 nan 8.370 nan 0.000 0.524 385 I N 3.964 124.382 120.570 -0.254 0.000 2.371 385 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 385 I C 0.820 176.905 176.117 -0.054 0.000 1.028 385 I CA -0.231 60.913 61.300 -0.260 0.000 1.345 385 I CB 0.734 38.426 38.000 -0.514 0.000 1.407 385 I HN 0.157 nan 8.210 nan 0.000 0.501 386 K N 4.221 124.674 120.400 0.089 0.000 2.331 386 K HA 0.748 5.068 4.320 -0.001 0.000 0.238 386 K C -0.364 176.331 176.600 0.158 0.000 1.058 386 K CA -0.917 55.428 56.287 0.097 0.000 0.871 386 K CB 1.487 34.049 32.500 0.103 0.000 1.292 386 K HN 0.610 nan 8.250 nan 0.000 0.470 387 A N 0.672 123.588 122.820 0.160 0.000 2.492 387 A HA 0.399 4.718 4.320 -0.001 0.000 0.236 387 A C -0.069 177.636 177.584 0.203 0.000 1.078 387 A CA 0.166 52.339 52.037 0.227 0.000 0.773 387 A CB -0.103 19.012 19.000 0.193 0.000 1.023 387 A HN 0.692 nan 8.150 nan 0.000 0.504 388 A N 2.069 125.015 122.820 0.209 0.000 2.340 388 A HA 0.633 4.953 4.320 -0.001 0.000 0.268 388 A C -2.183 175.540 177.584 0.233 0.000 1.100 388 A CA -1.484 50.636 52.037 0.139 0.000 0.803 388 A CB -0.237 18.781 19.000 0.031 0.000 1.043 388 A HN 0.685 nan 8.150 nan 0.000 0.488 389 P HA 0.245 nan 4.420 nan 0.000 0.275 389 P C -0.513 176.932 177.300 0.241 0.000 1.227 389 P CA 0.007 63.282 63.100 0.292 0.000 0.781 389 P CB 0.522 32.415 31.700 0.323 0.000 0.906 390 L N 2.239 123.530 121.223 0.113 0.000 2.453 390 L HA 0.159 4.499 4.340 -0.001 0.000 0.261 390 L C 1.107 177.965 176.870 -0.020 0.000 1.179 390 L CA -1.034 53.814 54.840 0.015 0.000 0.813 390 L CB 0.080 42.128 42.059 -0.018 0.000 1.110 390 L HN 0.298 nan 8.230 nan 0.000 0.466 391 L N 2.490 123.664 121.223 -0.082 0.000 2.534 391 L HA 0.226 4.566 4.340 -0.001 0.000 0.271 391 L C 0.970 177.807 176.870 -0.055 0.000 1.178 391 L CA 1.183 55.973 54.840 -0.083 0.000 0.907 391 L CB 0.025 42.015 42.059 -0.114 0.000 1.164 391 L HN 0.805 nan 8.230 nan 0.000 0.482 392 G N 2.896 111.675 108.800 -0.034 0.000 2.155 392 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.257 392 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.257 392 G C 0.909 175.765 174.900 -0.073 0.000 0.983 392 G CA 0.715 45.789 45.100 -0.043 0.000 0.676 392 G HN 0.816 nan 8.290 nan 0.000 0.528 393 E N -0.380 119.751 120.200 -0.116 0.000 2.160 393 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 393 E C 1.572 177.894 176.600 -0.464 0.000 0.991 393 E CA 1.304 57.516 56.400 -0.314 0.000 0.810 393 E CB -0.123 29.317 29.700 -0.434 0.000 0.742 393 E HN 0.768 nan 8.360 nan 0.000 0.466 394 H N -1.183 117.878 119.070 -0.014 0.000 2.672 394 H HA 0.166 4.722 4.556 -0.001 0.000 0.277 394 H C 1.376 176.688 175.328 -0.027 0.000 1.074 394 H CA 0.457 56.496 56.048 -0.016 0.000 1.173 394 H CB 0.743 30.497 29.762 -0.014 0.000 1.558 394 H HN 0.108 nan 8.280 nan 0.000 0.539 395 T N 1.283 115.849 114.554 0.020 0.000 2.635 395 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 395 T C 2.424 177.117 174.700 -0.011 0.000 1.040 395 T CA 1.665 63.757 62.100 -0.012 0.000 1.156 395 T CB -0.184 68.653 68.868 -0.052 0.000 0.863 395 T HN 0.482 nan 8.240 nan 0.000 0.430 396 A N 1.404 124.215 122.820 -0.014 0.000 1.902 396 A HA 0.136 4.455 4.320 -0.001 0.000 0.217 396 A C 2.662 180.260 177.584 0.024 0.000 1.181 396 A CA 1.956 53.990 52.037 -0.004 0.000 0.623 396 A CB -1.163 17.832 19.000 -0.009 0.000 0.818 396 A HN 0.527 nan 8.150 nan 0.000 0.443 397 A N -0.632 122.213 122.820 0.040 0.000 1.902 397 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 397 A C 2.240 179.859 177.584 0.058 0.000 1.181 397 A CA 1.839 53.911 52.037 0.059 0.000 0.623 397 A CB -0.952 18.105 19.000 0.095 0.000 0.818 397 A HN 0.397 nan 8.150 nan 0.000 0.443 398 V N 0.060 120.008 119.914 0.057 0.000 2.343 398 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 398 V C 2.558 178.693 176.094 0.067 0.000 1.051 398 V CA 1.895 64.221 62.300 0.044 0.000 1.036 398 V CB -0.709 31.127 31.823 0.022 0.000 0.654 398 V HN 0.563 nan 8.190 nan 0.000 0.451 399 L N -0.609 120.651 121.223 0.062 0.000 2.083 399 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 399 L C 2.692 179.688 176.870 0.211 0.000 1.083 399 L CA 1.570 56.484 54.840 0.123 0.000 0.752 399 L CB -0.600 41.443 42.059 -0.026 0.000 0.899 399 L HN 0.385 nan 8.230 nan 0.000 0.433 400 Q N -0.004 119.868 119.800 0.120 0.000 2.084 400 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 400 Q C 2.060 178.106 176.000 0.077 0.000 0.978 400 Q CA 1.689 57.552 55.803 0.099 0.000 0.844 400 Q CB -0.156 28.619 28.738 0.063 0.000 0.898 400 Q HN 0.552 nan 8.270 nan 0.000 0.426 401 E N 0.569 120.808 120.200 0.065 0.000 2.204 401 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 401 E C 1.678 178.301 176.600 0.038 0.000 0.990 401 E CA 0.670 57.095 56.400 0.041 0.000 0.821 401 E CB -0.003 29.715 29.700 0.030 0.000 0.750 401 E HN 0.314 nan 8.360 nan 0.000 0.477 402 L N -0.651 120.618 121.223 0.075 0.000 2.554 402 L HA 0.099 4.439 4.340 -0.001 0.000 0.226 402 L C 1.365 178.198 176.870 -0.062 0.000 1.137 402 L CA 0.455 55.326 54.840 0.053 0.000 0.863 402 L CB 0.065 42.232 42.059 0.180 0.000 0.985 402 L HN 0.346 nan 8.230 nan 0.000 0.451 403 G N -1.512 107.268 108.800 -0.033 0.000 2.159 403 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.227 403 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.227 403 G C -0.031 174.785 174.900 -0.141 0.000 0.986 403 G CA -0.593 44.447 45.100 -0.101 0.000 0.651 403 G HN 0.225 nan 8.290 nan 0.000 0.523 404 Y N 2.335 122.640 120.300 0.009 0.000 2.425 404 Y HA 0.434 4.984 4.550 -0.001 0.000 0.331 404 Y C 1.504 177.410 175.900 0.010 0.000 1.157 404 Y CA 0.361 58.468 58.100 0.011 0.000 1.372 404 Y CB 0.929 39.396 38.460 0.011 0.000 1.253 404 Y HN 0.384 nan 8.280 nan 0.000 0.536 405 S N 0.873 116.668 115.700 0.158 0.000 2.600 405 S HA 0.035 4.505 4.470 -0.001 0.000 0.265 405 S C 0.662 175.318 174.600 0.093 0.000 1.325 405 S CA -0.680 57.578 58.200 0.096 0.000 1.002 405 S CB 0.881 64.123 63.200 0.069 0.000 0.921 405 S HN 0.682 nan 8.310 nan 0.000 0.554 406 D N 0.936 121.371 120.400 0.060 0.000 2.149 406 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 406 D C 1.283 177.607 176.300 0.040 0.000 0.990 406 D CA 1.397 55.424 54.000 0.044 0.000 0.839 406 D CB -0.441 40.377 40.800 0.031 0.000 0.948 406 D HN 0.629 nan 8.370 nan 0.000 0.460 407 D N 0.643 121.068 120.400 0.042 0.000 2.144 407 D HA -0.105 4.534 4.640 -0.001 0.000 0.199 407 D C 1.947 178.274 176.300 0.045 0.000 0.984 407 D CA 0.700 54.723 54.000 0.038 0.000 0.834 407 D CB -0.185 40.637 40.800 0.036 0.000 0.955 407 D HN 0.379 nan 8.370 nan 0.000 0.465 408 E N 0.012 120.255 120.200 0.072 0.000 2.077 408 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 408 E C 2.276 178.893 176.600 0.029 0.000 0.989 408 E CA 0.475 56.928 56.400 0.088 0.000 0.800 408 E CB 0.002 29.824 29.700 0.204 0.000 0.746 408 E HN 0.301 nan 8.360 nan 0.000 0.452 409 I N 1.136 121.720 120.570 0.023 0.000 2.179 409 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 409 I C 2.570 178.674 176.117 -0.021 0.000 1.088 409 I CA 0.987 62.269 61.300 -0.031 0.000 1.357 409 I CB -0.335 37.660 38.000 -0.009 0.000 1.051 409 I HN 0.078 nan 8.210 nan 0.000 0.409 410 A N 0.958 123.779 122.820 0.002 0.000 1.917 410 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 410 A C 1.785 179.374 177.584 0.007 0.000 1.182 410 A CA 1.490 53.530 52.037 0.006 0.000 0.633 410 A CB -0.968 18.039 19.000 0.012 0.000 0.819 410 A HN 0.406 nan 8.150 nan 0.000 0.448 414 Q N 2.087 121.912 119.800 0.041 0.000 2.050 414 Q HA -0.025 4.315 4.340 -0.001 0.000 0.202 414 Q C 1.557 177.579 176.000 0.037 0.000 0.980 414 Q CA 2.085 57.907 55.803 0.033 0.000 0.840 414 Q CB -0.098 28.652 28.738 0.020 0.000 0.898 414 Q HN 0.194 nan 8.270 nan 0.000 0.424 415 N N -0.538 118.188 118.700 0.043 0.000 2.094 415 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 415 N C 1.580 177.125 175.510 0.058 0.000 1.023 415 N CA 1.617 54.692 53.050 0.043 0.000 0.857 415 N CB -0.533 37.981 38.487 0.045 0.000 1.013 415 N HN 0.482 nan 8.380 nan 0.000 0.426 416 H N 0.436 119.501 119.070 -0.008 0.000 2.326 416 H HA 0.142 4.698 4.556 -0.001 0.000 0.301 416 H C 1.830 177.155 175.328 -0.005 0.000 1.081 416 H CA 1.918 57.962 56.048 -0.007 0.000 1.334 416 H CB -0.302 29.453 29.762 -0.011 0.000 1.385 416 H HN 0.189 nan 8.280 nan 0.000 0.504 417 A N 0.519 123.316 122.820 -0.039 0.000 1.940 417 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 417 A C 2.509 180.033 177.584 -0.099 0.000 1.176 417 A CA 1.702 53.687 52.037 -0.087 0.000 0.631 417 A CB -0.765 18.233 19.000 -0.004 0.000 0.814 417 A HN 0.538 nan 8.150 nan 0.000 0.446 418 I N -0.344 120.189 120.570 -0.062 0.000 2.333 418 I HA -0.026 4.144 4.170 -0.001 0.000 0.246 418 I C 1.957 178.035 176.117 -0.065 0.000 1.106 418 I CA 0.563 61.834 61.300 -0.049 0.000 1.411 418 I CB -0.764 37.223 38.000 -0.021 0.000 1.082 418 I HN 0.532 nan 8.210 nan 0.000 0.420 419 E N 0.000 120.153 120.200 -0.079 0.000 2.725 419 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 419 E CA 0.000 56.358 56.400 -0.071 0.000 0.976 419 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440