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 2v9d_1_B DATA FIRST_RESID 12 DATA SEQUENCE ALFTGIIPPV STIFTADGQL DKPGTAALID DLIKAGVDGL FFLGSGGEFS DATA SEQUENCE QLGAEERKAI ARFAIDHVDR RVPVLIGTGG TNARETIELS QHAQQAGADG DATA SEQUENCE IVVINPYYWK VSEANLIRYF EQVADSVTLP VXLYNFPALT GQDLTPALVK DATA SEQUENCE TLADSRSNII GIKDTIDSVA HLRSXIHTVK GAHPHFTVLC GYDDHLFNTL DATA SEQUENCE LLGGDGAISA SGNFAPQVSV NLLKAWRDGD VAKAAGYHQT LLQIPQXYQL DATA SEQUENCE DTPFVNVIKE AIVLCGRPVS THVLPPASPL DEPRKAQLKT LLQQLKLC 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.510 177.584 -0.124 0.000 1.274 12 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 12 A CB 0.000 19.042 19.000 0.071 0.000 0.831 13 L N 1.761 122.874 121.223 -0.184 0.000 2.379 13 L HA 0.791 5.131 4.340 0.000 0.000 0.269 13 L C 0.253 176.953 176.870 -0.284 0.000 1.084 13 L CA 0.079 54.667 54.840 -0.420 0.000 0.802 13 L CB -0.168 41.534 42.059 -0.595 0.000 1.175 13 L HN 0.811 nan 8.230 nan 0.000 0.448 14 F N -0.680 119.214 119.950 -0.093 0.000 3.039 14 F HA -0.214 4.313 4.527 0.000 0.000 0.287 14 F C 0.725 176.460 175.800 -0.108 0.000 0.956 14 F CA 0.624 58.558 58.000 -0.111 0.000 0.971 14 F CB -2.680 36.228 39.000 -0.155 0.000 0.943 14 F HN 0.610 nan 8.300 nan 0.000 0.766 15 T N -1.597 112.967 114.554 0.018 0.000 2.902 15 T HA 0.798 5.148 4.350 0.000 0.000 0.280 15 T C 0.972 175.681 174.700 0.014 0.000 0.992 15 T CA 0.138 62.243 62.100 0.009 0.000 1.015 15 T CB 2.078 70.948 68.868 0.004 0.000 1.044 15 T HN 1.806 nan 8.240 nan 0.000 0.520 16 G N 1.063 109.871 108.800 0.013 0.000 2.481 16 G HA2 -0.083 3.878 3.960 0.000 0.000 0.230 16 G HA3 -0.083 3.878 3.960 0.000 0.000 0.230 16 G C -0.813 174.086 174.900 -0.002 0.000 1.210 16 G CA -0.267 44.843 45.100 0.016 0.000 0.936 16 G HN 0.929 nan 8.290 nan 0.000 0.583 17 I N 1.608 122.175 120.570 -0.004 0.000 2.328 17 I HA 0.493 4.663 4.170 0.000 0.000 0.287 17 I C 0.326 176.429 176.117 -0.023 0.000 1.012 17 I CA -0.579 60.710 61.300 -0.019 0.000 1.195 17 I CB 0.531 38.517 38.000 -0.023 0.000 1.350 17 I HN 0.434 nan 8.210 nan 0.000 0.464 18 I N 8.274 128.821 120.570 -0.038 0.000 2.595 18 I HA 0.258 4.428 4.170 0.000 0.000 0.275 18 I C -2.364 173.722 176.117 -0.052 0.000 1.092 18 I CA -1.678 59.596 61.300 -0.043 0.000 1.145 18 I CB 1.582 39.551 38.000 -0.052 0.000 1.276 18 I HN 0.154 nan 8.210 nan 0.000 0.497 19 P HA 0.034 nan 4.420 nan 0.000 0.266 19 P C -2.391 174.860 177.300 -0.081 0.000 1.195 19 P CA -0.850 62.203 63.100 -0.077 0.000 0.768 19 P CB -0.027 31.616 31.700 -0.096 0.000 0.838 20 P HA 0.031 nan 4.420 nan 0.000 0.266 20 P C -0.497 176.685 177.300 -0.198 0.000 1.586 20 P CA 0.026 63.048 63.100 -0.130 0.000 1.088 20 P CB -0.035 31.642 31.700 -0.040 0.000 1.584 21 V N 2.998 122.726 119.914 -0.311 0.000 2.599 21 V HA -0.034 4.086 4.120 0.000 0.000 0.300 21 V C 1.190 177.222 176.094 -0.103 0.000 1.034 21 V CA 0.344 62.511 62.300 -0.221 0.000 1.115 21 V CB -0.333 31.253 31.823 -0.394 0.000 0.934 21 V HN 0.451 nan 8.190 nan 0.000 0.485 22 S N 3.581 119.264 115.700 -0.027 0.000 2.552 22 S HA 0.096 4.566 4.470 0.000 0.000 0.289 22 S C 0.520 175.108 174.600 -0.020 0.000 1.304 22 S CA -0.233 57.964 58.200 -0.006 0.000 1.063 22 S CB 0.247 63.463 63.200 0.027 0.000 0.848 22 S HN 0.870 nan 8.310 nan 0.000 0.499 23 T N 4.703 119.208 114.554 -0.082 0.000 2.749 23 T HA 0.304 4.654 4.350 0.000 0.000 0.295 23 T C 0.142 174.522 174.700 -0.534 0.000 0.936 23 T CA -0.498 61.429 62.100 -0.289 0.000 1.060 23 T CB 0.069 68.713 68.868 -0.374 0.000 0.904 23 T HN 0.282 nan 8.240 nan 0.000 0.500 24 I N 4.363 124.668 120.570 -0.441 0.000 2.342 24 I HA 0.397 4.568 4.170 0.000 0.000 0.291 24 I C -0.236 175.579 176.117 -0.503 0.000 1.010 24 I CA -0.923 60.179 61.300 -0.330 0.000 1.308 24 I CB 0.037 37.962 38.000 -0.124 0.000 1.400 24 I HN 0.499 nan 8.210 nan 0.000 0.488 25 F N 3.095 123.079 119.950 0.056 0.000 2.538 25 F HA 0.485 5.012 4.527 0.000 0.000 0.325 25 F C 1.088 176.891 175.800 0.005 0.000 1.066 25 F CA -0.783 57.243 58.000 0.043 0.000 0.946 25 F CB 1.442 40.528 39.000 0.144 0.000 1.199 25 F HN 0.482 nan 8.300 nan 0.000 0.473 26 T N -1.319 113.308 114.554 0.121 0.000 2.754 26 T HA 0.429 4.779 4.350 0.000 0.000 0.286 26 T C 1.240 175.826 174.700 -0.189 0.000 0.997 26 T CA -0.176 61.917 62.100 -0.011 0.000 0.982 26 T CB 1.021 69.864 68.868 -0.042 0.000 1.027 26 T HN 0.725 nan 8.240 nan 0.000 0.529 27 A N -0.272 122.438 122.820 -0.183 0.000 2.131 27 A HA 0.123 4.443 4.320 0.000 0.000 0.220 27 A C 2.037 179.363 177.584 -0.430 0.000 1.158 27 A CA 1.783 53.645 52.037 -0.292 0.000 0.665 27 A CB -1.715 17.225 19.000 -0.100 0.000 0.795 27 A HN 1.073 nan 8.150 nan 0.000 0.460 28 D N -1.964 118.247 120.400 -0.315 0.000 2.340 28 D HA 0.380 5.020 4.640 0.000 0.000 0.217 28 D C 1.329 177.478 176.300 -0.251 0.000 1.081 28 D CA 0.721 54.579 54.000 -0.237 0.000 0.842 28 D CB -0.728 39.998 40.800 -0.123 0.000 0.934 28 D HN 1.457 nan 8.370 nan 0.000 0.511 29 G N 0.261 108.818 108.800 -0.406 0.000 2.160 29 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 29 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 29 G C 0.151 175.004 174.900 -0.079 0.000 1.022 29 G CA 0.269 45.237 45.100 -0.220 0.000 0.741 29 G HN 0.560 nan 8.290 nan 0.000 0.508 30 Q N -0.800 119.019 119.800 0.033 0.000 2.266 30 Q HA 0.584 4.924 4.340 0.000 0.000 0.261 30 Q C 0.535 176.688 176.000 0.256 0.000 0.985 30 Q CA -1.331 54.541 55.803 0.115 0.000 0.873 30 Q CB 1.760 30.508 28.738 0.016 0.000 1.306 30 Q HN 0.565 nan 8.270 nan 0.000 0.447 31 L N 2.706 124.074 121.223 0.242 0.000 2.747 31 L HA -0.141 4.199 4.340 0.000 0.000 0.286 31 L C -0.126 176.683 176.870 -0.102 0.000 1.216 31 L CA 0.856 55.710 54.840 0.025 0.000 0.930 31 L CB 0.001 42.013 42.059 -0.079 0.000 1.216 31 L HN 0.432 nan 8.230 nan 0.000 0.486 32 D N 4.770 125.081 120.400 -0.149 0.000 2.441 32 D HA 0.107 4.747 4.640 0.000 0.000 0.221 32 D C 0.838 176.988 176.300 -0.250 0.000 1.156 32 D CA -0.126 53.782 54.000 -0.152 0.000 0.896 32 D CB 0.745 41.495 40.800 -0.082 0.000 1.028 32 D HN 0.632 nan 8.370 nan 0.000 0.509 33 K N 3.191 123.364 120.400 -0.378 0.000 2.002 33 K HA -0.093 4.227 4.320 0.000 0.000 0.209 33 K C -0.885 175.599 176.600 -0.193 0.000 1.048 33 K CA 1.234 57.136 56.287 -0.641 0.000 0.930 33 K CB -0.558 31.415 32.500 -0.879 0.000 0.714 33 K HN 0.369 nan 8.250 nan 0.000 0.438 34 P HA -0.119 nan 4.420 nan 0.000 0.217 34 P C 1.367 178.652 177.300 -0.024 0.000 1.150 34 P CA 1.567 64.651 63.100 -0.026 0.000 0.832 34 P CB -0.241 31.448 31.700 -0.018 0.000 0.787 35 G N -0.501 108.277 108.800 -0.037 0.000 2.421 35 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 35 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 35 G C 1.486 176.379 174.900 -0.011 0.000 1.171 35 G CA 1.566 46.654 45.100 -0.021 0.000 0.775 35 G HN 0.183 nan 8.290 nan 0.000 0.543 36 T N 1.617 116.159 114.554 -0.020 0.000 2.788 36 T HA 0.046 4.396 4.350 0.000 0.000 0.268 36 T C 2.781 177.514 174.700 0.054 0.000 1.044 36 T CA 1.443 63.565 62.100 0.037 0.000 1.139 36 T CB -0.311 68.594 68.868 0.063 0.000 0.867 36 T HN 0.375 nan 8.240 nan 0.000 0.454 37 A N 1.398 124.215 122.820 -0.005 0.000 1.898 37 A HA 0.217 4.537 4.320 0.000 0.000 0.216 37 A C 2.639 180.134 177.584 -0.147 0.000 1.181 37 A CA 1.690 53.521 52.037 -0.343 0.000 0.620 37 A CB -1.037 17.625 19.000 -0.563 0.000 0.819 37 A HN 0.497 nan 8.150 nan 0.000 0.442 38 A N -0.444 122.355 122.820 -0.034 0.000 1.902 38 A HA -0.016 4.304 4.320 0.000 0.000 0.217 38 A C 2.118 179.733 177.584 0.051 0.000 1.181 38 A CA 1.710 53.763 52.037 0.027 0.000 0.623 38 A CB -0.643 18.373 19.000 0.027 0.000 0.818 38 A HN 0.637 nan 8.150 nan 0.000 0.443 39 L N 0.234 121.488 121.223 0.051 0.000 1.989 39 L HA -0.156 4.184 4.340 0.000 0.000 0.211 39 L C 2.269 179.193 176.870 0.090 0.000 1.071 39 L CA 1.851 56.732 54.840 0.069 0.000 0.749 39 L CB -0.592 41.509 42.059 0.069 0.000 0.890 39 L HN 0.457 nan 8.230 nan 0.000 0.431 40 I N -0.180 120.464 120.570 0.123 0.000 2.113 40 I HA -0.372 3.798 4.170 0.000 0.000 0.242 40 I C 2.077 178.284 176.117 0.151 0.000 1.064 40 I CA 1.819 63.225 61.300 0.178 0.000 1.320 40 I CB -0.596 37.555 38.000 0.252 0.000 1.028 40 I HN 0.355 nan 8.210 nan 0.000 0.406 41 D N 0.499 120.990 120.400 0.151 0.000 2.178 41 D HA -0.152 4.488 4.640 0.000 0.000 0.202 41 D C 1.745 178.096 176.300 0.085 0.000 0.974 41 D CA 1.101 55.182 54.000 0.135 0.000 0.841 41 D CB -0.392 40.504 40.800 0.161 0.000 0.953 41 D HN 0.324 nan 8.370 nan 0.000 0.478 42 D N 0.460 120.905 120.400 0.075 0.000 2.123 42 D HA -0.097 4.543 4.640 0.000 0.000 0.196 42 D C 2.337 178.665 176.300 0.046 0.000 0.992 42 D CA 0.537 54.571 54.000 0.057 0.000 0.833 42 D CB -0.253 40.581 40.800 0.057 0.000 0.954 42 D HN 0.244 nan 8.370 nan 0.000 0.455 43 L N 0.109 121.361 121.223 0.049 0.000 2.072 43 L HA -0.032 4.308 4.340 0.000 0.000 0.205 43 L C 2.521 179.407 176.870 0.027 0.000 1.079 43 L CA 0.489 55.345 54.840 0.027 0.000 0.752 43 L CB -0.272 41.795 42.059 0.014 0.000 0.906 43 L HN -0.002 nan 8.230 nan 0.000 0.436 44 I N 0.226 120.823 120.570 0.045 0.000 2.163 44 I HA -0.316 3.854 4.170 0.000 0.000 0.243 44 I C 2.675 178.808 176.117 0.027 0.000 1.085 44 I CA 1.245 62.568 61.300 0.039 0.000 1.347 44 I CB -0.240 37.791 38.000 0.051 0.000 1.044 44 I HN 0.192 nan 8.210 nan 0.000 0.408 45 K N 1.629 122.048 120.400 0.032 0.000 2.147 45 K HA -0.095 4.225 4.320 0.000 0.000 0.205 45 K C 1.812 178.422 176.600 0.016 0.000 1.049 45 K CA 1.620 57.922 56.287 0.025 0.000 0.936 45 K CB -0.367 32.152 32.500 0.032 0.000 0.722 45 K HN 0.312 nan 8.250 nan 0.000 0.446 46 A N -0.678 122.150 122.820 0.014 0.000 2.235 46 A HA 0.265 4.585 4.320 0.000 0.000 0.208 46 A C 1.236 178.815 177.584 -0.008 0.000 1.172 46 A CA 0.831 52.868 52.037 0.001 0.000 0.786 46 A CB -0.617 18.382 19.000 -0.003 0.000 0.804 46 A HN 0.506 nan 8.150 nan 0.000 0.479 47 G N -0.714 108.085 108.800 -0.001 0.000 2.142 47 G HA2 -0.100 3.860 3.960 0.000 0.000 0.225 47 G HA3 -0.100 3.860 3.960 0.000 0.000 0.225 47 G C 0.357 175.253 174.900 -0.006 0.000 1.015 47 G CA 0.385 45.482 45.100 -0.004 0.000 0.716 47 G HN 1.713 nan 8.290 nan 0.000 0.508 48 V N -2.568 117.343 119.914 -0.006 0.000 3.096 48 V HA 0.450 4.570 4.120 0.000 0.000 0.306 48 V C 1.090 177.185 176.094 0.003 0.000 1.088 48 V CA 0.676 62.971 62.300 -0.008 0.000 1.129 48 V CB 1.061 32.874 31.823 -0.016 0.000 1.014 48 V HN 0.151 nan 8.190 nan 0.000 0.486 49 D N 1.821 122.224 120.400 0.005 0.000 2.339 49 D HA 0.351 4.991 4.640 0.000 0.000 0.217 49 D C 0.686 177.008 176.300 0.036 0.000 1.050 49 D CA 1.341 55.350 54.000 0.015 0.000 0.856 49 D CB 0.973 41.782 40.800 0.014 0.000 0.922 49 D HN 1.032 nan 8.370 nan 0.000 0.518 50 G N 0.099 108.920 108.800 0.035 0.000 2.328 50 G HA2 0.440 4.400 3.960 0.000 0.000 0.295 50 G HA3 0.440 4.400 3.960 0.000 0.000 0.295 50 G C -2.066 172.839 174.900 0.009 0.000 1.413 50 G CA -0.857 44.279 45.100 0.061 0.000 0.817 50 G HN 0.031 nan 8.290 nan 0.000 0.546 51 L N 0.060 121.282 121.223 -0.002 0.000 2.408 51 L HA 0.634 4.974 4.340 0.000 0.000 0.268 51 L C -1.344 175.396 176.870 -0.216 0.000 0.986 51 L CA -0.827 53.909 54.840 -0.173 0.000 0.820 51 L CB 2.493 44.419 42.059 -0.222 0.000 1.303 51 L HN 0.510 nan 8.230 nan 0.000 0.411 52 F N 3.907 123.552 119.950 -0.508 0.000 2.347 52 F HA 0.592 5.119 4.527 0.000 0.000 0.366 52 F C -1.099 174.395 175.800 -0.510 0.000 1.107 52 F CA -1.428 56.329 58.000 -0.406 0.000 1.058 52 F CB 0.518 39.338 39.000 -0.299 0.000 1.236 52 F HN 0.086 nan 8.300 nan 0.000 0.456 53 F N 5.773 125.672 119.950 -0.085 0.000 2.399 53 F HA 0.524 5.051 4.527 0.000 0.000 0.334 53 F C 0.487 176.072 175.800 -0.358 0.000 1.097 53 F CA -0.888 56.985 58.000 -0.213 0.000 1.076 53 F CB 1.101 40.081 39.000 -0.032 0.000 1.162 53 F HN 0.398 nan 8.300 nan 0.000 0.495 54 L N 1.608 122.752 121.223 -0.132 0.000 3.598 54 L HA -0.198 4.142 4.340 0.000 0.000 0.422 54 L C 0.682 177.406 176.870 -0.244 0.000 1.262 54 L CA 0.364 55.182 54.840 -0.035 0.000 0.889 54 L CB -1.924 40.208 42.059 0.121 0.000 1.857 54 L HN 0.923 nan 8.230 nan 0.000 0.858 55 G N -1.043 107.344 108.800 -0.688 0.000 2.510 55 G HA2 0.422 4.382 3.960 0.000 0.000 0.280 55 G HA3 0.422 4.382 3.960 0.000 0.000 0.280 55 G C 0.968 176.045 174.900 0.296 0.000 1.386 55 G CA 0.310 45.211 45.100 -0.331 0.000 1.047 55 G HN 0.169 nan 8.290 nan 0.000 0.527 56 S N -0.244 115.766 115.700 0.516 0.000 2.359 56 S HA -0.135 4.335 4.470 0.000 0.000 0.224 56 S C 2.507 177.191 174.600 0.140 0.000 1.035 56 S CA 1.572 60.038 58.200 0.444 0.000 1.018 56 S CB -0.665 62.838 63.200 0.505 0.000 0.876 56 S HN 0.815 nan 8.310 nan 0.000 0.448 57 G N 0.852 109.691 108.800 0.064 0.000 2.470 57 G HA2 0.012 3.972 3.960 0.000 0.000 0.220 57 G HA3 0.012 3.972 3.960 0.000 0.000 0.220 57 G C 1.192 176.079 174.900 -0.021 0.000 1.121 57 G CA 0.754 45.828 45.100 -0.043 0.000 0.766 57 G HN 0.579 nan 8.290 nan 0.000 0.553 58 G N -0.368 108.425 108.800 -0.012 0.000 2.920 58 G HA2 0.280 4.240 3.960 0.000 0.000 0.208 58 G HA3 0.280 4.240 3.960 0.000 0.000 0.208 58 G C 0.461 175.432 174.900 0.119 0.000 1.159 58 G CA 0.413 45.525 45.100 0.019 0.000 0.784 58 G HN 0.501 nan 8.290 nan 0.000 0.535 59 E N -1.598 118.660 120.200 0.097 0.000 2.694 59 E HA -0.329 4.021 4.350 0.000 0.000 0.272 59 E C 1.126 177.747 176.600 0.034 0.000 1.040 59 E CA 0.413 56.838 56.400 0.041 0.000 0.809 59 E CB -2.092 27.683 29.700 0.126 0.000 1.389 59 E HN 0.725 nan 8.360 nan 0.000 0.413 60 F N 0.126 120.105 119.950 0.049 0.000 2.154 60 F HA -0.229 4.298 4.527 0.000 0.000 0.301 60 F C 2.181 178.017 175.800 0.060 0.000 1.087 60 F CA 1.513 59.556 58.000 0.070 0.000 1.274 60 F CB -0.748 38.305 39.000 0.089 0.000 1.009 60 F HN 0.074 nan 8.300 nan 0.000 0.485 61 S N -0.964 114.152 115.700 -0.973 0.000 2.522 61 S HA -0.036 4.434 4.470 0.000 0.000 0.227 61 S C 1.360 175.770 174.600 -0.315 0.000 0.986 61 S CA 0.532 58.270 58.200 -0.769 0.000 0.929 61 S CB -0.359 62.234 63.200 -1.011 0.000 0.769 61 S HN 0.545 nan 8.310 nan 0.000 0.529 62 Q N 0.443 120.100 119.800 -0.238 0.000 2.247 62 Q HA 0.511 4.851 4.340 0.000 0.000 0.204 62 Q C -0.434 175.504 176.000 -0.104 0.000 0.872 62 Q CA 0.091 55.799 55.803 -0.158 0.000 0.951 62 Q CB 0.395 29.032 28.738 -0.169 0.000 1.099 62 Q HN 0.511 nan 8.270 nan 0.000 0.501 63 L N -0.388 120.810 121.223 -0.043 0.000 2.334 63 L HA 0.659 4.999 4.340 0.000 0.000 0.273 63 L C 0.616 177.500 176.870 0.023 0.000 1.013 63 L CA -1.255 53.589 54.840 0.007 0.000 0.816 63 L CB 1.702 43.819 42.059 0.097 0.000 1.278 63 L HN 0.088 nan 8.230 nan 0.000 0.431 64 G N 0.214 109.021 108.800 0.012 0.000 2.572 64 G HA2 0.384 4.344 3.960 0.000 0.000 0.261 64 G HA3 0.384 4.344 3.960 0.000 0.000 0.261 64 G C 0.838 175.757 174.900 0.033 0.000 1.197 64 G CA 0.211 45.321 45.100 0.016 0.000 0.870 64 G HN 0.845 nan 8.290 nan 0.000 0.548 65 A N 0.061 122.896 122.820 0.025 0.000 1.902 65 A HA -0.051 4.269 4.320 0.000 0.000 0.217 65 A C 2.171 179.744 177.584 -0.019 0.000 1.181 65 A CA 1.886 53.933 52.037 0.018 0.000 0.623 65 A CB -0.312 18.696 19.000 0.014 0.000 0.818 65 A HN 0.574 nan 8.150 nan 0.000 0.443 66 E N 0.232 120.420 120.200 -0.019 0.000 2.106 66 E HA -0.171 4.179 4.350 0.000 0.000 0.192 66 E C 1.858 178.449 176.600 -0.016 0.000 0.984 66 E CA 1.307 57.688 56.400 -0.033 0.000 0.806 66 E CB -0.485 29.206 29.700 -0.015 0.000 0.750 66 E HN 0.789 nan 8.360 nan 0.000 0.458 67 E N 0.691 120.898 120.200 0.012 0.000 2.077 67 E HA -0.155 4.195 4.350 0.000 0.000 0.193 67 E C 2.240 178.877 176.600 0.061 0.000 0.989 67 E CA 0.850 57.278 56.400 0.046 0.000 0.800 67 E CB -0.110 29.626 29.700 0.061 0.000 0.746 67 E HN 0.145 nan 8.360 nan 0.000 0.452 68 R N 0.905 121.437 120.500 0.052 0.000 2.075 68 R HA -0.085 4.255 4.340 0.000 0.000 0.232 68 R C 2.295 178.602 176.300 0.012 0.000 1.126 68 R CA 1.183 57.324 56.100 0.069 0.000 0.963 68 R CB -0.066 30.290 30.300 0.093 0.000 0.858 68 R HN 0.047 nan 8.270 nan 0.000 0.435 69 K N 0.357 120.692 120.400 -0.108 0.000 2.026 69 K HA -0.103 4.217 4.320 0.000 0.000 0.208 69 K C 2.210 178.793 176.600 -0.028 0.000 1.048 69 K CA 1.431 57.531 56.287 -0.312 0.000 0.929 69 K CB -0.207 31.908 32.500 -0.642 0.000 0.713 69 K HN 0.140 nan 8.250 nan 0.000 0.439 70 A N 1.531 124.358 122.820 0.012 0.000 1.908 70 A HA -0.178 4.142 4.320 0.000 0.000 0.218 70 A C 2.165 179.810 177.584 0.102 0.000 1.181 70 A CA 1.455 53.535 52.037 0.073 0.000 0.627 70 A CB -0.624 18.405 19.000 0.048 0.000 0.818 70 A HN 0.186 nan 8.150 nan 0.000 0.445 71 I N -0.389 120.231 120.570 0.084 0.000 2.202 71 I HA -0.256 3.914 4.170 0.000 0.000 0.242 71 I C 2.979 179.124 176.117 0.047 0.000 1.091 71 I CA 1.029 62.377 61.300 0.080 0.000 1.368 71 I CB -0.308 37.741 38.000 0.080 0.000 1.058 71 I HN 0.354 nan 8.210 nan 0.000 0.410 72 A N 0.771 123.632 122.820 0.068 0.000 1.865 72 A HA -0.273 4.047 4.320 0.000 0.000 0.217 72 A C 2.460 180.067 177.584 0.038 0.000 1.191 72 A CA 1.983 54.053 52.037 0.056 0.000 0.623 72 A CB -0.745 18.352 19.000 0.161 0.000 0.826 72 A HN 0.366 nan 8.150 nan 0.000 0.444 73 R N -1.595 118.990 120.500 0.142 0.000 2.096 73 R HA -0.204 4.136 4.340 0.000 0.000 0.240 73 R C 2.032 178.359 176.300 0.046 0.000 1.139 73 R CA 2.164 58.327 56.100 0.104 0.000 0.952 73 R CB -0.546 29.855 30.300 0.169 0.000 0.854 73 R HN 0.510 nan 8.270 nan 0.000 0.436 74 F N 1.060 120.982 119.950 -0.047 0.000 2.102 74 F HA -0.087 4.441 4.527 0.000 0.000 0.298 74 F C 2.198 177.923 175.800 -0.125 0.000 1.105 74 F CA 1.584 59.544 58.000 -0.066 0.000 1.239 74 F CB -0.559 38.401 39.000 -0.066 0.000 0.991 74 F HN 0.142 nan 8.300 nan 0.000 0.474 75 A N 0.784 123.401 122.820 -0.337 0.000 1.877 75 A HA -0.164 4.157 4.320 0.000 0.000 0.216 75 A C 2.294 179.573 177.584 -0.508 0.000 1.186 75 A CA 2.058 53.678 52.037 -0.694 0.000 0.620 75 A CB -1.288 16.843 19.000 -1.448 0.000 0.822 75 A HN 0.509 nan 8.150 nan 0.000 0.443 76 I N -0.018 120.360 120.570 -0.321 0.000 2.179 76 I HA -0.259 3.911 4.170 0.000 0.000 0.242 76 I C 1.872 177.901 176.117 -0.147 0.000 1.088 76 I CA 1.640 62.849 61.300 -0.151 0.000 1.357 76 I CB -0.430 37.530 38.000 -0.067 0.000 1.051 76 I HN 0.251 nan 8.210 nan 0.000 0.409 77 D N -0.615 119.677 120.400 -0.180 0.000 2.144 77 D HA -0.226 4.414 4.640 0.000 0.000 0.199 77 D C 2.017 178.177 176.300 -0.232 0.000 0.984 77 D CA 1.406 55.304 54.000 -0.171 0.000 0.834 77 D CB -0.379 40.341 40.800 -0.134 0.000 0.955 77 D HN 0.434 nan 8.370 nan 0.000 0.465 78 H N 0.256 119.050 119.070 -0.460 0.000 2.357 78 H HA -0.018 4.538 4.556 0.000 0.000 0.301 78 H C 1.979 177.185 175.328 -0.204 0.000 1.082 78 H CA 1.143 56.943 56.048 -0.413 0.000 1.342 78 H CB -0.091 29.279 29.762 -0.652 0.000 1.389 78 H HN -0.126 nan 8.280 nan 0.000 0.511 79 V N 0.490 120.327 119.914 -0.128 0.000 2.392 79 V HA -0.237 3.883 4.120 0.000 0.000 0.249 79 V C 0.949 176.981 176.094 -0.104 0.000 1.059 79 V CA 1.794 64.061 62.300 -0.055 0.000 1.051 79 V CB -0.631 31.230 31.823 0.063 0.000 0.658 79 V HN 0.761 nan 8.190 nan 0.000 0.455 80 D N -0.312 120.018 120.400 -0.116 0.000 2.689 80 D HA -0.254 4.386 4.640 0.000 0.000 0.237 80 D C 0.850 177.114 176.300 -0.060 0.000 1.148 80 D CA 0.844 54.783 54.000 -0.103 0.000 0.656 80 D CB -0.685 40.027 40.800 -0.146 0.000 1.050 80 D HN 0.525 nan 8.370 nan 0.000 0.426 81 R N -1.880 118.603 120.500 -0.029 0.000 4.016 81 R HA -0.276 4.064 4.340 0.000 0.000 0.385 81 R C 1.616 177.912 176.300 -0.006 0.000 1.158 81 R CA 1.575 57.670 56.100 -0.009 0.000 1.117 81 R CB -1.928 28.362 30.300 -0.016 0.000 1.635 81 R HN 0.531 nan 8.270 nan 0.000 0.560 82 R N 0.716 121.209 120.500 -0.011 0.000 2.096 82 R HA -0.054 4.286 4.340 0.000 0.000 0.235 82 R C 1.382 177.690 176.300 0.012 0.000 1.127 82 R CA 1.897 57.993 56.100 -0.006 0.000 0.968 82 R CB 0.056 30.348 30.300 -0.013 0.000 0.861 82 R HN 0.276 nan 8.270 nan 0.000 0.440 83 V N -3.021 116.914 119.914 0.034 0.000 3.078 83 V HA 0.503 4.623 4.120 0.000 0.000 0.311 83 V C -2.817 173.325 176.094 0.080 0.000 1.138 83 V CA -3.280 59.049 62.300 0.048 0.000 1.007 83 V CB 2.086 33.941 31.823 0.053 0.000 1.045 83 V HN -0.163 nan 8.190 nan 0.000 0.432 84 P HA 0.282 nan 4.420 nan 0.000 0.266 84 P C -0.814 176.615 177.300 0.215 0.000 1.195 84 P CA 0.150 63.358 63.100 0.180 0.000 0.768 84 P CB 0.656 32.494 31.700 0.231 0.000 0.838 85 V N 4.831 124.881 119.914 0.226 0.000 2.444 85 V HA 0.327 4.447 4.120 0.000 0.000 0.294 85 V C 0.106 176.282 176.094 0.137 0.000 1.022 85 V CA -0.509 61.920 62.300 0.215 0.000 0.850 85 V CB 1.352 33.328 31.823 0.254 0.000 0.992 85 V HN 0.365 nan 8.190 nan 0.000 0.426 86 L N 5.586 126.849 121.223 0.067 0.000 2.322 86 L HA 0.627 4.967 4.340 0.000 0.000 0.279 86 L C -0.765 176.263 176.870 0.265 0.000 1.036 86 L CA -0.602 54.219 54.840 -0.031 0.000 0.807 86 L CB 1.754 43.615 42.059 -0.329 0.000 1.226 86 L HN 0.380 nan 8.230 nan 0.000 0.433 87 I N 1.862 122.559 120.570 0.210 0.000 2.436 87 I HA 0.325 4.495 4.170 0.000 0.000 0.289 87 I C 0.507 176.807 176.117 0.305 0.000 1.010 87 I CA -0.335 61.138 61.300 0.288 0.000 1.098 87 I CB 1.646 39.766 38.000 0.200 0.000 1.266 87 I HN 0.588 nan 8.210 nan 0.000 0.434 88 G N 3.098 112.135 108.800 0.396 0.000 2.349 88 G HA2 0.398 4.358 3.960 0.000 0.000 0.281 88 G HA3 0.398 4.358 3.960 0.000 0.000 0.281 88 G C 0.643 175.603 174.900 0.100 0.000 1.182 88 G CA -0.093 45.184 45.100 0.295 0.000 0.899 88 G HN 0.767 nan 8.290 nan 0.000 0.455 89 T N -0.094 114.509 114.554 0.082 0.000 3.040 89 T HA 0.352 4.702 4.350 0.000 0.000 0.266 89 T C 1.178 175.937 174.700 0.097 0.000 1.005 89 T CA 0.351 62.505 62.100 0.091 0.000 0.906 89 T CB 0.607 69.533 68.868 0.097 0.000 1.082 89 T HN 0.603 nan 8.240 nan 0.000 0.531 90 G N -0.273 108.560 108.800 0.055 0.000 2.588 90 G HA2 0.661 4.621 3.960 0.000 0.000 0.281 90 G HA3 0.661 4.621 3.960 0.000 0.000 0.281 90 G C 0.142 175.192 174.900 0.250 0.000 1.236 90 G CA -0.177 45.017 45.100 0.157 0.000 0.969 90 G HN 0.846 nan 8.290 nan 0.000 0.504 91 G N -2.175 106.803 108.800 0.297 0.000 2.360 91 G HA2 0.442 4.402 3.960 0.000 0.000 0.276 91 G HA3 0.442 4.402 3.960 0.000 0.000 0.276 91 G C 0.595 175.384 174.900 -0.185 0.000 1.256 91 G CA 1.083 46.343 45.100 0.267 0.000 0.890 91 G HN 1.271 nan 8.290 nan 0.000 0.486 92 T N -2.210 112.176 114.554 -0.280 0.000 3.037 92 T HA 0.191 4.541 4.350 0.000 0.000 0.252 92 T C 0.770 175.393 174.700 -0.129 0.000 1.073 92 T CA 0.948 62.857 62.100 -0.318 0.000 1.091 92 T CB 0.092 68.770 68.868 -0.316 0.000 0.935 92 T HN 0.541 nan 8.240 nan 0.000 0.488 93 N N 1.495 120.171 118.700 -0.040 0.000 2.500 93 N HA 0.522 5.262 4.740 0.000 0.000 0.236 93 N C 1.076 176.626 175.510 0.067 0.000 1.022 93 N CA 0.024 53.080 53.050 0.010 0.000 0.935 93 N CB 1.187 39.684 38.487 0.017 0.000 1.147 93 N HN 0.257 nan 8.380 nan 0.000 0.512 94 A N 4.567 127.442 122.820 0.090 0.000 1.972 94 A HA -0.111 4.210 4.320 0.000 0.000 0.219 94 A C 2.110 179.778 177.584 0.141 0.000 1.169 94 A CA 1.072 53.244 52.037 0.226 0.000 0.635 94 A CB -0.159 18.995 19.000 0.258 0.000 0.810 94 A HN 0.746 nan 8.150 nan 0.000 0.446 95 R N -0.785 119.765 120.500 0.084 0.000 2.075 95 R HA -0.125 4.215 4.340 0.000 0.000 0.232 95 R C 2.238 178.574 176.300 0.060 0.000 1.126 95 R CA 1.502 57.637 56.100 0.059 0.000 0.963 95 R CB -0.247 30.078 30.300 0.041 0.000 0.858 95 R HN 0.745 nan 8.270 nan 0.000 0.435 96 E N -0.113 120.126 120.200 0.064 0.000 2.106 96 E HA -0.137 4.213 4.350 0.000 0.000 0.192 96 E C 1.472 178.122 176.600 0.083 0.000 0.984 96 E CA 1.492 57.932 56.400 0.066 0.000 0.806 96 E CB 0.183 29.922 29.700 0.064 0.000 0.750 96 E HN 0.215 nan 8.360 nan 0.000 0.458 97 T N 1.113 115.733 114.554 0.109 0.000 2.684 97 T HA -0.192 4.158 4.350 0.000 0.000 0.267 97 T C 1.842 176.583 174.700 0.067 0.000 1.036 97 T CA 1.489 63.657 62.100 0.114 0.000 1.148 97 T CB -0.248 68.723 68.868 0.172 0.000 0.863 97 T HN 0.183 nan 8.240 nan 0.000 0.436 98 I N 0.938 121.536 120.570 0.047 0.000 2.163 98 I HA -0.208 3.962 4.170 0.000 0.000 0.243 98 I C 2.825 178.973 176.117 0.050 0.000 1.085 98 I CA 1.604 62.922 61.300 0.030 0.000 1.347 98 I CB -0.399 37.613 38.000 0.020 0.000 1.044 98 I HN 0.400 nan 8.210 nan 0.000 0.408 99 E N 1.481 121.716 120.200 0.058 0.000 2.077 99 E HA -0.224 4.126 4.350 0.000 0.000 0.193 99 E C 2.338 178.994 176.600 0.093 0.000 0.989 99 E CA 1.221 57.662 56.400 0.068 0.000 0.800 99 E CB -0.095 29.637 29.700 0.054 0.000 0.746 99 E HN 0.483 nan 8.360 nan 0.000 0.452 100 L N 0.710 121.982 121.223 0.083 0.000 2.093 100 L HA -0.123 4.217 4.340 0.000 0.000 0.208 100 L C 2.704 179.654 176.870 0.132 0.000 1.085 100 L CA 1.063 55.961 54.840 0.097 0.000 0.755 100 L CB -0.206 41.905 42.059 0.086 0.000 0.904 100 L HN 0.104 nan 8.230 nan 0.000 0.435 101 S N -0.700 115.059 115.700 0.098 0.000 2.368 101 S HA -0.188 4.282 4.470 0.000 0.000 0.224 101 S C 1.939 176.588 174.600 0.081 0.000 1.029 101 S CA 1.089 59.337 58.200 0.081 0.000 0.988 101 S CB -0.160 63.069 63.200 0.048 0.000 0.838 101 S HN 0.447 nan 8.310 nan 0.000 0.462 102 Q N 0.073 119.921 119.800 0.080 0.000 2.119 102 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 102 Q C 2.149 178.197 176.000 0.080 0.000 0.972 102 Q CA 1.198 57.041 55.803 0.066 0.000 0.847 102 Q CB -0.312 28.460 28.738 0.057 0.000 0.903 102 Q HN 0.633 nan 8.270 nan 0.000 0.433 103 H N 0.606 119.696 119.070 0.032 0.000 2.353 103 H HA -0.077 4.479 4.556 0.000 0.000 0.300 103 H C 1.830 177.179 175.328 0.035 0.000 1.090 103 H CA 1.667 57.736 56.048 0.034 0.000 1.327 103 H CB 0.140 29.925 29.762 0.039 0.000 1.383 103 H HN 0.246 nan 8.280 nan 0.000 0.508 104 A N 0.913 123.831 122.820 0.164 0.000 1.902 104 A HA -0.223 4.097 4.320 0.000 0.000 0.217 104 A C 2.540 180.134 177.584 0.016 0.000 1.181 104 A CA 1.814 53.913 52.037 0.104 0.000 0.623 104 A CB -0.828 18.253 19.000 0.134 0.000 0.818 104 A HN 0.643 nan 8.150 nan 0.000 0.443 105 Q N -1.199 118.611 119.800 0.017 0.000 2.050 105 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 105 Q C 2.193 178.173 176.000 -0.034 0.000 0.980 105 Q CA 1.721 57.526 55.803 0.002 0.000 0.840 105 Q CB -0.172 28.573 28.738 0.013 0.000 0.898 105 Q HN 0.583 nan 8.270 nan 0.000 0.424 106 Q N -0.304 119.455 119.800 -0.068 0.000 2.170 106 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 106 Q C 1.816 177.732 176.000 -0.139 0.000 0.976 106 Q CA 1.446 57.190 55.803 -0.098 0.000 0.858 106 Q CB -0.325 28.349 28.738 -0.107 0.000 0.907 106 Q HN 0.505 nan 8.270 nan 0.000 0.433 107 A N -0.589 122.106 122.820 -0.208 0.000 2.209 107 A HA 0.262 4.582 4.320 0.000 0.000 0.212 107 A C 1.419 178.958 177.584 -0.074 0.000 1.158 107 A CA 1.190 53.124 52.037 -0.172 0.000 0.742 107 A CB -0.166 18.700 19.000 -0.224 0.000 0.790 107 A HN 0.432 nan 8.150 nan 0.000 0.472 108 G N -2.359 106.414 108.800 -0.045 0.000 2.138 108 G HA2 0.177 4.137 3.960 0.000 0.000 0.193 108 G HA3 0.177 4.137 3.960 0.000 0.000 0.193 108 G C 0.349 175.258 174.900 0.015 0.000 0.998 108 G CA 0.132 45.222 45.100 -0.016 0.000 0.668 108 G HN 1.478 nan 8.290 nan 0.000 0.516 109 A N 0.008 122.845 122.820 0.029 0.000 2.425 109 A HA 0.542 4.862 4.320 0.000 0.000 0.242 109 A C 1.167 178.802 177.584 0.085 0.000 1.077 109 A CA 0.781 52.859 52.037 0.068 0.000 0.781 109 A CB 0.327 19.374 19.000 0.078 0.000 1.020 109 A HN 0.237 nan 8.150 nan 0.000 0.494 110 D N 0.576 121.056 120.400 0.133 0.000 2.305 110 D HA 0.212 4.852 4.640 0.000 0.000 0.206 110 D C 0.816 177.284 176.300 0.279 0.000 0.974 110 D CA 1.536 55.662 54.000 0.210 0.000 0.871 110 D CB 0.445 41.425 40.800 0.300 0.000 0.947 110 D HN 0.728 nan 8.370 nan 0.000 0.516 111 G N 0.683 109.544 108.800 0.100 0.000 2.576 111 G HA2 0.501 4.461 3.960 0.000 0.000 0.290 111 G HA3 0.501 4.461 3.960 0.000 0.000 0.290 111 G C -1.417 173.411 174.900 -0.120 0.000 1.442 111 G CA -0.835 44.240 45.100 -0.042 0.000 0.792 111 G HN 0.082 nan 8.290 nan 0.000 0.491 112 I N -1.905 118.593 120.570 -0.120 0.000 2.693 112 I HA 0.881 5.051 4.170 0.000 0.000 0.303 112 I C -0.889 175.130 176.117 -0.164 0.000 1.025 112 I CA -1.406 59.847 61.300 -0.079 0.000 1.086 112 I CB 2.350 40.351 38.000 0.002 0.000 1.268 112 I HN 0.259 nan 8.210 nan 0.000 0.440 113 V N 5.079 124.922 119.914 -0.118 0.000 2.487 113 V HA 0.492 4.612 4.120 0.000 0.000 0.298 113 V C -0.277 175.851 176.094 0.055 0.000 1.028 113 V CA -0.580 61.615 62.300 -0.174 0.000 0.860 113 V CB 1.738 33.239 31.823 -0.537 0.000 0.991 113 V HN 0.588 nan 8.190 nan 0.000 0.427 114 V N 6.262 126.252 119.914 0.126 0.000 2.409 114 V HA 0.467 4.587 4.120 0.000 0.000 0.290 114 V C -0.100 176.255 176.094 0.434 0.000 1.017 114 V CA -0.435 62.028 62.300 0.271 0.000 0.841 114 V CB 1.662 33.670 31.823 0.308 0.000 1.003 114 V HN 0.791 nan 8.190 nan 0.000 0.426 115 I N 4.938 125.725 120.570 0.361 0.000 2.823 115 I HA 0.299 4.469 4.170 0.000 0.000 0.290 115 I C 0.666 177.065 176.117 0.470 0.000 1.091 115 I CA -0.064 61.428 61.300 0.320 0.000 1.365 115 I CB 0.923 38.939 38.000 0.027 0.000 1.427 115 I HN 0.860 nan 8.210 nan 0.000 0.583 116 N N 6.091 125.067 118.700 0.459 0.000 2.482 116 N HA 0.245 4.985 4.740 0.000 0.000 0.260 116 N C -2.741 172.804 175.510 0.059 0.000 1.236 116 N CA -1.517 51.686 53.050 0.255 0.000 0.938 116 N CB -0.407 38.264 38.487 0.306 0.000 1.128 116 N HN 0.230 nan 8.380 nan 0.000 0.448 117 P HA 0.006 nan 4.420 nan 0.000 0.265 117 P C -0.495 176.722 177.300 -0.138 0.000 1.193 117 P CA 0.217 63.108 63.100 -0.348 0.000 0.765 117 P CB -0.150 31.252 31.700 -0.497 0.000 0.823 118 Y N 0.776 121.086 120.300 0.016 0.000 2.612 118 Y HA 0.375 4.925 4.550 0.000 0.000 0.250 118 Y C 0.893 176.815 175.900 0.037 0.000 1.175 118 Y CA -0.581 57.530 58.100 0.017 0.000 1.205 118 Y CB -0.862 37.605 38.460 0.012 0.000 1.201 118 Y HN 0.215 nan 8.280 nan 0.000 0.532 119 Y N 0.080 120.287 120.300 -0.156 0.000 2.483 119 Y HA 0.267 4.817 4.550 0.000 0.000 0.243 119 Y C 0.169 175.958 175.900 -0.186 0.000 1.024 119 Y CA -0.720 57.273 58.100 -0.179 0.000 1.091 119 Y CB -0.598 37.701 38.460 -0.267 0.000 1.034 119 Y HN 0.012 nan 8.280 nan 0.000 0.475 120 W N 3.927 125.114 121.300 -0.189 0.000 2.435 120 W HA 0.070 4.730 4.660 0.000 0.000 0.337 120 W C -0.130 176.305 176.519 -0.141 0.000 1.300 120 W CA -0.304 56.929 57.345 -0.188 0.000 1.298 120 W CB 0.250 29.655 29.460 -0.092 0.000 1.217 120 W HN 0.007 nan 8.180 nan 0.000 0.565 121 K N 4.877 125.352 120.400 0.125 0.000 2.219 121 K HA 0.194 4.514 4.320 0.000 0.000 0.280 121 K C -0.020 176.630 176.600 0.083 0.000 1.104 121 K CA -0.546 55.785 56.287 0.074 0.000 0.925 121 K CB -0.655 31.875 32.500 0.048 0.000 1.261 121 K HN 0.400 nan 8.250 nan 0.000 0.445 122 V N 0.186 120.122 119.914 0.037 0.000 3.096 122 V HA 0.165 4.285 4.120 0.000 0.000 0.306 122 V C 0.819 176.913 176.094 -0.000 0.000 1.088 122 V CA -0.793 61.500 62.300 -0.011 0.000 1.129 122 V CB 0.674 32.450 31.823 -0.079 0.000 1.014 122 V HN 0.758 nan 8.190 nan 0.000 0.486 123 S N 1.446 117.137 115.700 -0.016 0.000 2.569 123 S HA 0.014 4.484 4.470 0.000 0.000 0.274 123 S C 1.017 175.630 174.600 0.021 0.000 1.353 123 S CA 0.736 58.937 58.200 0.002 0.000 1.023 123 S CB 0.379 63.571 63.200 -0.013 0.000 0.876 123 S HN 1.041 nan 8.310 nan 0.000 0.540 124 E N 1.483 121.704 120.200 0.036 0.000 2.085 124 E HA -0.202 4.148 4.350 0.000 0.000 0.194 124 E C 2.161 178.796 176.600 0.059 0.000 0.994 124 E CA 1.286 57.721 56.400 0.059 0.000 0.801 124 E CB -0.601 29.133 29.700 0.057 0.000 0.743 124 E HN 0.845 nan 8.360 nan 0.000 0.453 125 A N 1.301 124.143 122.820 0.038 0.000 1.877 125 A HA -0.212 4.108 4.320 0.000 0.000 0.216 125 A C 1.969 179.574 177.584 0.036 0.000 1.186 125 A CA 1.641 53.699 52.037 0.035 0.000 0.620 125 A CB -0.633 18.377 19.000 0.018 0.000 0.822 125 A HN 0.267 nan 8.150 nan 0.000 0.443 126 N N -0.363 118.346 118.700 0.014 0.000 2.223 126 N HA -0.125 4.615 4.740 0.000 0.000 0.185 126 N C 1.557 177.083 175.510 0.025 0.000 1.016 126 N CA 1.378 54.429 53.050 0.003 0.000 0.863 126 N CB -0.471 37.991 38.487 -0.043 0.000 0.983 126 N HN 0.419 nan 8.380 nan 0.000 0.429 127 L N 1.134 122.379 121.223 0.037 0.000 2.044 127 L HA 0.068 4.408 4.340 0.000 0.000 0.205 127 L C 2.002 178.978 176.870 0.176 0.000 1.075 127 L CA 1.119 55.995 54.840 0.059 0.000 0.747 127 L CB -0.583 41.539 42.059 0.106 0.000 0.903 127 L HN 0.052 nan 8.230 nan 0.000 0.435 128 I N -1.046 119.637 120.570 0.188 0.000 2.151 128 I HA -0.395 3.775 4.170 0.000 0.000 0.243 128 I C 2.915 179.135 176.117 0.172 0.000 1.080 128 I CA 1.624 63.048 61.300 0.208 0.000 1.339 128 I CB -0.426 37.654 38.000 0.134 0.000 1.039 128 I HN 0.204 nan 8.210 nan 0.000 0.409 129 R N -0.103 120.466 120.500 0.115 0.000 2.081 129 R HA -0.235 4.105 4.340 0.000 0.000 0.235 129 R C 2.295 178.652 176.300 0.095 0.000 1.131 129 R CA 1.803 57.956 56.100 0.088 0.000 0.960 129 R CB -1.394 28.942 30.300 0.060 0.000 0.856 129 R HN 0.597 nan 8.270 nan 0.000 0.436 130 Y N 0.244 120.507 120.300 -0.062 0.000 2.081 130 Y HA -0.184 4.366 4.550 0.000 0.000 0.280 130 Y C 1.889 177.734 175.900 -0.091 0.000 1.163 130 Y CA 2.172 60.188 58.100 -0.141 0.000 1.135 130 Y CB -0.759 37.516 38.460 -0.309 0.000 0.970 130 Y HN 0.245 nan 8.280 nan 0.000 0.498 131 F N 0.833 120.772 119.950 -0.018 0.000 2.186 131 F HA -0.106 4.421 4.527 0.000 0.000 0.299 131 F C 2.358 178.092 175.800 -0.110 0.000 1.090 131 F CA 1.708 59.628 58.000 -0.134 0.000 1.307 131 F CB -0.771 38.247 39.000 0.031 0.000 1.019 131 F HN 0.146 nan 8.300 nan 0.000 0.489 132 E N 0.023 120.307 120.200 0.139 0.000 2.077 132 E HA -0.272 4.078 4.350 0.000 0.000 0.193 132 E C 2.254 178.861 176.600 0.012 0.000 0.989 132 E CA 1.492 57.934 56.400 0.069 0.000 0.800 132 E CB -0.367 29.374 29.700 0.068 0.000 0.746 132 E HN 0.592 nan 8.360 nan 0.000 0.452 133 Q N 0.625 120.411 119.800 -0.023 0.000 2.172 133 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 133 Q C 2.166 178.115 176.000 -0.084 0.000 0.964 133 Q CA 1.188 56.965 55.803 -0.043 0.000 0.855 133 Q CB -0.112 28.612 28.738 -0.023 0.000 0.918 133 Q HN 0.110 nan 8.270 nan 0.000 0.444 134 V N 1.923 121.729 119.914 -0.179 0.000 2.307 134 V HA -0.236 3.884 4.120 0.000 0.000 0.245 134 V C 2.628 178.688 176.094 -0.058 0.000 1.045 134 V CA 1.828 64.028 62.300 -0.167 0.000 1.024 134 V CB -1.019 30.618 31.823 -0.309 0.000 0.651 134 V HN 0.549 nan 8.190 nan 0.000 0.449 135 A N -0.084 122.723 122.820 -0.022 0.000 1.933 135 A HA -0.252 4.068 4.320 0.000 0.000 0.218 135 A C 1.914 179.500 177.584 0.003 0.000 1.175 135 A CA 2.055 54.096 52.037 0.005 0.000 0.628 135 A CB -0.589 18.426 19.000 0.024 0.000 0.814 135 A HN 0.540 nan 8.150 nan 0.000 0.444 136 D N -0.325 120.075 120.400 0.000 0.000 2.312 136 D HA -0.071 4.569 4.640 0.000 0.000 0.211 136 D C 2.230 178.532 176.300 0.002 0.000 0.964 136 D CA 1.312 55.314 54.000 0.004 0.000 0.877 136 D CB -0.152 40.651 40.800 0.005 0.000 0.924 136 D HN 0.593 nan 8.370 nan 0.000 0.515 137 S N -0.305 115.392 115.700 -0.004 0.000 2.489 137 S HA 0.006 4.476 4.470 0.000 0.000 0.228 137 S C 0.874 175.480 174.600 0.009 0.000 0.995 137 S CA 0.163 58.363 58.200 0.001 0.000 0.934 137 S CB -0.215 62.982 63.200 -0.004 0.000 0.771 137 S HN 0.067 nan 8.310 nan 0.000 0.522 138 V N -1.504 118.415 119.914 0.009 0.000 3.102 138 V HA 0.735 4.855 4.120 0.000 0.000 0.312 138 V C 0.574 176.676 176.094 0.014 0.000 1.135 138 V CA -0.278 62.031 62.300 0.014 0.000 1.022 138 V CB 1.331 33.165 31.823 0.019 0.000 1.056 138 V HN 0.235 nan 8.190 nan 0.000 0.436 139 T N -0.803 113.760 114.554 0.015 0.000 3.145 139 T HA 0.393 4.743 4.350 0.000 0.000 0.255 139 T C 0.191 174.903 174.700 0.020 0.000 1.039 139 T CA -0.008 62.101 62.100 0.015 0.000 0.928 139 T CB -0.118 68.756 68.868 0.011 0.000 1.029 139 T HN 0.387 nan 8.240 nan 0.000 0.554 140 L N 2.442 123.681 121.223 0.027 0.000 2.421 140 L HA 0.523 4.863 4.340 0.000 0.000 0.263 140 L C -2.349 174.551 176.870 0.049 0.000 1.122 140 L CA -2.390 52.476 54.840 0.043 0.000 0.804 140 L CB 0.631 42.716 42.059 0.044 0.000 1.150 140 L HN -0.072 nan 8.230 nan 0.000 0.457 141 P HA 0.113 nan 4.420 nan 0.000 0.265 141 P C -0.796 176.530 177.300 0.044 0.000 1.193 141 P CA 0.073 63.236 63.100 0.105 0.000 0.765 141 P CB 0.538 32.402 31.700 0.274 0.000 0.823 145 Y N 1.756 122.040 120.300 -0.026 0.000 2.322 145 Y HA 0.438 4.988 4.550 0.000 0.000 0.324 145 Y C -0.962 174.999 175.900 0.101 0.000 1.027 145 Y CA -0.786 57.320 58.100 0.010 0.000 1.179 145 Y CB 1.791 40.278 38.460 0.045 0.000 1.136 145 Y HN 0.666 nan 8.280 nan 0.000 0.449 146 N N 5.326 124.253 118.700 0.379 0.000 2.425 146 N HA 0.251 4.991 4.740 0.000 0.000 0.268 146 N C -1.740 173.924 175.510 0.257 0.000 0.991 146 N CA -0.220 52.976 53.050 0.243 0.000 0.931 146 N CB 0.640 39.221 38.487 0.156 0.000 1.130 146 N HN 0.550 nan 8.380 nan 0.000 0.493 147 F N 6.909 126.873 119.950 0.023 0.000 2.708 147 F HA 0.452 4.979 4.527 0.000 0.000 0.344 147 F C -1.993 173.802 175.800 -0.008 0.000 1.447 147 F CA -2.144 55.850 58.000 -0.010 0.000 1.140 147 F CB 1.176 40.111 39.000 -0.108 0.000 1.657 147 F HN 0.453 nan 8.300 nan 0.000 0.598 148 P HA -0.101 nan 4.420 nan 0.000 0.223 148 P C 1.480 178.831 177.300 0.085 0.000 1.151 148 P CA 1.335 64.511 63.100 0.126 0.000 0.787 148 P CB 0.231 31.978 31.700 0.078 0.000 0.788 149 A N 0.253 123.164 122.820 0.152 0.000 1.940 149 A HA -0.149 4.171 4.320 0.000 0.000 0.219 149 A C 2.343 179.853 177.584 -0.123 0.000 1.176 149 A CA 1.479 53.553 52.037 0.062 0.000 0.631 149 A CB -1.350 17.764 19.000 0.191 0.000 0.814 149 A HN 0.170 nan 8.150 nan 0.000 0.446 150 L N -1.148 119.867 121.223 -0.346 0.000 2.200 150 L HA -0.048 4.293 4.340 0.000 0.000 0.200 150 L C 2.947 179.686 176.870 -0.219 0.000 1.072 150 L CA 1.541 56.121 54.840 -0.435 0.000 0.787 150 L CB -0.962 40.569 42.059 -0.880 0.000 0.957 150 L HN 0.593 nan 8.230 nan 0.000 0.459 151 T N -2.640 111.846 114.554 -0.114 0.000 2.951 151 T HA -0.024 4.327 4.350 0.000 0.000 0.268 151 T C 1.581 176.310 174.700 0.047 0.000 1.073 151 T CA 0.881 63.009 62.100 0.047 0.000 1.134 151 T CB -0.244 68.697 68.868 0.120 0.000 0.884 151 T HN 0.492 nan 8.240 nan 0.000 0.479 152 G N 0.896 109.707 108.800 0.020 0.000 2.153 152 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 152 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 152 G C -0.135 174.792 174.900 0.044 0.000 0.994 152 G CA 0.456 45.568 45.100 0.021 0.000 0.698 152 G HN 0.970 nan 8.290 nan 0.000 0.521 153 Q N 0.029 119.871 119.800 0.070 0.000 2.374 153 Q HA 0.422 4.762 4.340 0.000 0.000 0.250 153 Q C -1.486 174.584 176.000 0.116 0.000 0.918 153 Q CA -0.739 55.117 55.803 0.088 0.000 0.778 153 Q CB 1.079 29.872 28.738 0.091 0.000 1.328 153 Q HN 0.220 nan 8.270 nan 0.000 0.445 154 D N 3.200 123.668 120.400 0.113 0.000 2.351 154 D HA 0.182 4.822 4.640 0.000 0.000 0.251 154 D C -0.492 175.911 176.300 0.172 0.000 1.137 154 D CA -0.073 54.007 54.000 0.133 0.000 0.879 154 D CB 0.768 41.652 40.800 0.139 0.000 1.181 154 D HN 0.520 nan 8.370 nan 0.000 0.448 155 L N 4.546 125.886 121.223 0.194 0.000 2.363 155 L HA 0.209 4.549 4.340 0.000 0.000 0.286 155 L C 0.841 177.835 176.870 0.208 0.000 1.106 155 L CA -0.661 54.294 54.840 0.193 0.000 0.859 155 L CB -0.137 42.027 42.059 0.175 0.000 1.223 155 L HN 0.504 nan 8.230 nan 0.000 0.446 156 T N 0.160 114.805 114.554 0.151 0.000 2.926 156 T HA 0.147 4.498 4.350 0.000 0.000 0.307 156 T C -1.692 173.007 174.700 -0.001 0.000 1.059 156 T CA -1.493 60.658 62.100 0.086 0.000 1.122 156 T CB 1.125 70.028 68.868 0.059 0.000 0.972 156 T HN 0.269 nan 8.240 nan 0.000 0.545 157 P HA -0.112 nan 4.420 nan 0.000 0.216 157 P C 1.687 178.938 177.300 -0.082 0.000 1.150 157 P CA 1.606 64.635 63.100 -0.117 0.000 0.843 157 P CB -0.260 31.341 31.700 -0.165 0.000 0.787 158 A N -0.714 122.075 122.820 -0.051 0.000 1.877 158 A HA -0.182 4.138 4.320 0.000 0.000 0.216 158 A C 2.189 179.763 177.584 -0.018 0.000 1.186 158 A CA 1.683 53.701 52.037 -0.030 0.000 0.620 158 A CB -1.650 17.343 19.000 -0.012 0.000 0.822 158 A HN 0.224 nan 8.150 nan 0.000 0.443 159 L N -0.265 120.960 121.223 0.004 0.000 2.093 159 L HA -0.068 4.273 4.340 0.000 0.000 0.208 159 L C 2.254 179.120 176.870 -0.007 0.000 1.085 159 L CA 1.587 56.442 54.840 0.025 0.000 0.755 159 L CB -0.285 41.816 42.059 0.070 0.000 0.904 159 L HN 0.124 nan 8.230 nan 0.000 0.435 160 V N 0.440 120.330 119.914 -0.040 0.000 2.332 160 V HA -0.307 3.813 4.120 0.000 0.000 0.248 160 V C 2.741 178.725 176.094 -0.184 0.000 1.055 160 V CA 2.164 64.401 62.300 -0.105 0.000 1.038 160 V CB -0.906 30.855 31.823 -0.103 0.000 0.651 160 V HN 0.528 nan 8.190 nan 0.000 0.450 161 K N 0.013 120.316 120.400 -0.162 0.000 2.057 161 K HA -0.184 4.136 4.320 0.000 0.000 0.207 161 K C 2.159 178.730 176.600 -0.049 0.000 1.049 161 K CA 2.041 58.248 56.287 -0.133 0.000 0.931 161 K CB -0.419 32.033 32.500 -0.080 0.000 0.714 161 K HN 0.508 nan 8.250 nan 0.000 0.440 162 T N 2.309 116.848 114.554 -0.025 0.000 2.720 162 T HA -0.132 4.218 4.350 0.000 0.000 0.268 162 T C 1.927 176.630 174.700 0.005 0.000 1.037 162 T CA 1.466 63.571 62.100 0.008 0.000 1.144 162 T CB -0.129 68.752 68.868 0.022 0.000 0.864 162 T HN 0.182 nan 8.240 nan 0.000 0.444 163 L N 0.608 121.821 121.223 -0.017 0.000 2.093 163 L HA -0.018 4.322 4.340 0.000 0.000 0.208 163 L C 3.009 179.846 176.870 -0.055 0.000 1.085 163 L CA 1.097 55.927 54.840 -0.016 0.000 0.755 163 L CB -0.619 41.416 42.059 -0.040 0.000 0.904 163 L HN 0.223 nan 8.230 nan 0.000 0.435 164 A N -0.212 122.523 122.820 -0.142 0.000 1.930 164 A HA -0.214 4.106 4.320 0.000 0.000 0.217 164 A C 1.900 179.307 177.584 -0.294 0.000 1.175 164 A CA 1.866 53.720 52.037 -0.305 0.000 0.627 164 A CB -0.459 18.146 19.000 -0.659 0.000 0.815 164 A HN 0.327 nan 8.150 nan 0.000 0.443 165 D N -0.665 119.716 120.400 -0.031 0.000 2.117 165 D HA -0.104 4.536 4.640 0.000 0.000 0.197 165 D C 2.273 178.607 176.300 0.057 0.000 0.987 165 D CA 1.610 55.684 54.000 0.123 0.000 0.829 165 D CB -0.290 40.582 40.800 0.119 0.000 0.961 165 D HN 0.418 nan 8.370 nan 0.000 0.460 166 S N -0.650 115.067 115.700 0.027 0.000 2.371 166 S HA -0.035 4.435 4.470 0.000 0.000 0.224 166 S C 0.621 175.237 174.600 0.026 0.000 1.029 166 S CA 0.630 58.850 58.200 0.032 0.000 0.978 166 S CB 0.192 63.415 63.200 0.038 0.000 0.833 166 S HN -0.044 nan 8.310 nan 0.000 0.466 167 R N 1.233 121.740 120.500 0.012 0.000 2.532 167 R HA 0.329 4.669 4.340 0.000 0.000 0.297 167 R C 0.697 176.999 176.300 0.003 0.000 0.984 167 R CA 0.146 56.254 56.100 0.014 0.000 0.884 167 R CB 1.161 31.473 30.300 0.020 0.000 1.182 167 R HN 0.388 nan 8.270 nan 0.000 0.442 168 S N 0.972 116.681 115.700 0.015 0.000 2.489 168 S HA -0.116 4.354 4.470 0.000 0.000 0.228 168 S C 1.000 175.609 174.600 0.016 0.000 0.995 168 S CA 0.638 58.849 58.200 0.019 0.000 0.934 168 S CB -0.045 63.174 63.200 0.032 0.000 0.771 168 S HN 0.636 nan 8.310 nan 0.000 0.522 169 N N 1.499 120.208 118.700 0.014 0.000 2.398 169 N HA 0.109 4.849 4.740 0.000 0.000 0.188 169 N C 0.037 175.551 175.510 0.006 0.000 1.122 169 N CA -0.118 52.940 53.050 0.013 0.000 0.866 169 N CB -0.450 38.047 38.487 0.016 0.000 0.970 169 N HN 0.475 nan 8.380 nan 0.000 0.462 170 I N 1.796 122.370 120.570 0.007 0.000 2.269 170 I HA 0.133 4.303 4.170 0.000 0.000 0.293 170 I C 0.347 176.496 176.117 0.053 0.000 1.106 170 I CA -0.531 60.775 61.300 0.010 0.000 1.248 170 I CB 0.381 38.388 38.000 0.012 0.000 1.444 170 I HN 0.022 nan 8.210 nan 0.000 0.497 171 I N 2.019 122.541 120.570 -0.080 0.000 4.147 171 I HA 0.618 4.788 4.170 0.000 0.000 0.329 171 I C 0.559 176.176 176.117 -0.833 0.000 1.424 171 I CA -0.295 60.880 61.300 -0.209 0.000 1.127 171 I CB 0.475 38.427 38.000 -0.080 0.000 1.128 171 I HN 0.354 nan 8.210 nan 0.000 0.417 172 G N 0.577 108.699 108.800 -1.130 0.000 2.523 172 G HA2 0.681 4.641 3.960 0.000 0.000 0.291 172 G HA3 0.681 4.641 3.960 0.000 0.000 0.291 172 G C -2.144 172.357 174.900 -0.666 0.000 1.450 172 G CA -0.616 43.750 45.100 -1.223 0.000 0.790 172 G HN 0.166 nan 8.290 nan 0.000 0.496 173 I N -0.349 120.000 120.570 -0.368 0.000 2.692 173 I HA 0.583 4.753 4.170 0.000 0.000 0.293 173 I C -0.740 175.280 176.117 -0.163 0.000 1.200 173 I CA -1.012 60.219 61.300 -0.114 0.000 1.036 173 I CB 2.197 40.277 38.000 0.133 0.000 1.258 173 I HN 0.474 nan 8.210 nan 0.000 0.421 174 K N 5.522 125.792 120.400 -0.218 0.000 2.263 174 K HA 0.224 4.544 4.320 0.000 0.000 0.282 174 K C -1.110 175.410 176.600 -0.133 0.000 1.089 174 K CA -0.341 55.779 56.287 -0.279 0.000 0.907 174 K CB 0.512 32.662 32.500 -0.583 0.000 1.148 174 K HN 0.447 nan 8.250 nan 0.000 0.470 175 D N 3.381 123.716 120.400 -0.110 0.000 2.412 175 D HA 0.132 4.772 4.640 0.000 0.000 0.224 175 D C -1.089 175.095 176.300 -0.193 0.000 1.093 175 D CA -0.197 53.767 54.000 -0.060 0.000 0.850 175 D CB 1.116 41.934 40.800 0.031 0.000 1.046 175 D HN 0.360 nan 8.370 nan 0.000 0.507 176 T N 4.852 119.250 114.554 -0.260 0.000 3.016 176 T HA 0.496 4.846 4.350 0.000 0.000 0.335 176 T C 0.040 174.500 174.700 -0.400 0.000 1.176 176 T CA -0.446 61.287 62.100 -0.612 0.000 0.987 176 T CB -0.181 68.120 68.868 -0.945 0.000 1.073 176 T HN 0.395 nan 8.240 nan 0.000 0.547 177 I N 1.977 122.406 120.570 -0.235 0.000 2.753 177 I HA 0.232 4.402 4.170 0.000 0.000 0.291 177 I C -1.511 174.727 176.117 0.202 0.000 1.425 177 I CA -0.716 60.622 61.300 0.063 0.000 1.039 177 I CB 2.215 40.125 38.000 -0.150 0.000 1.349 177 I HN 0.225 nan 8.210 nan 0.000 0.430 178 D N 5.253 125.826 120.400 0.288 0.000 2.608 178 D HA 0.271 4.911 4.640 0.000 0.000 0.224 178 D C -1.038 175.322 176.300 0.101 0.000 1.123 178 D CA 0.637 54.763 54.000 0.211 0.000 1.030 178 D CB 0.252 41.143 40.800 0.151 0.000 1.093 178 D HN 0.367 nan 8.370 nan 0.000 0.497 179 S N 2.122 117.762 115.700 -0.101 0.000 2.614 179 S HA 0.154 4.624 4.470 0.000 0.000 0.259 179 S C 0.917 175.505 174.600 -0.020 0.000 1.118 179 S CA -0.743 57.465 58.200 0.014 0.000 1.065 179 S CB 0.697 63.934 63.200 0.061 0.000 1.121 179 S HN 0.000 nan 8.310 nan 0.000 0.458 180 V N 4.805 124.780 119.914 0.101 0.000 2.343 180 V HA -0.146 3.974 4.120 0.000 0.000 0.247 180 V C 2.891 179.007 176.094 0.037 0.000 1.051 180 V CA 2.543 64.898 62.300 0.093 0.000 1.036 180 V CB -1.246 30.651 31.823 0.123 0.000 0.654 180 V HN 0.936 nan 8.190 nan 0.000 0.451 181 A N -0.827 122.025 122.820 0.052 0.000 1.892 181 A HA -0.335 3.985 4.320 0.000 0.000 0.218 181 A C 2.275 179.869 177.584 0.016 0.000 1.188 181 A CA 2.284 54.341 52.037 0.032 0.000 0.631 181 A CB -0.969 18.062 19.000 0.053 0.000 0.822 181 A HN 0.680 nan 8.150 nan 0.000 0.447 182 H N -0.955 118.099 119.070 -0.027 0.000 2.353 182 H HA -0.085 4.471 4.556 0.000 0.000 0.300 182 H C 1.938 177.232 175.328 -0.058 0.000 1.090 182 H CA 1.761 57.790 56.048 -0.031 0.000 1.327 182 H CB -0.015 29.736 29.762 -0.019 0.000 1.383 182 H HN 0.302 nan 8.280 nan 0.000 0.508 183 L N 1.027 122.272 121.223 0.037 0.000 2.056 183 L HA -0.108 4.232 4.340 0.000 0.000 0.207 183 L C 2.837 179.636 176.870 -0.118 0.000 1.078 183 L CA 1.361 56.185 54.840 -0.027 0.000 0.749 183 L CB -1.126 40.907 42.059 -0.043 0.000 0.901 183 L HN 0.240 nan 8.230 nan 0.000 0.433 184 R N -0.681 119.726 120.500 -0.156 0.000 2.080 184 R HA -0.111 4.229 4.340 0.000 0.000 0.236 184 R C 1.567 177.593 176.300 -0.456 0.000 1.137 184 R CA 1.192 57.099 56.100 -0.321 0.000 0.943 184 R CB -0.173 29.988 30.300 -0.231 0.000 0.846 184 R HN 0.333 nan 8.270 nan 0.000 0.431 188 H N 0.984 120.032 119.070 -0.036 0.000 2.293 188 H HA -0.118 4.438 4.556 0.000 0.000 0.300 188 H C 1.897 177.191 175.328 -0.057 0.000 1.082 188 H CA 2.147 58.170 56.048 -0.042 0.000 1.308 188 H CB 0.077 29.815 29.762 -0.040 0.000 1.375 188 H HN 0.276 nan 8.280 nan 0.000 0.495 189 T N 0.130 114.717 114.554 0.054 0.000 2.737 189 T HA -0.102 4.248 4.350 0.000 0.000 0.265 189 T C 2.272 176.936 174.700 -0.061 0.000 1.038 189 T CA 1.368 63.458 62.100 -0.016 0.000 1.144 189 T CB -0.279 68.560 68.868 -0.048 0.000 0.866 189 T HN 0.081 nan 8.240 nan 0.000 0.434 190 V N 1.186 121.036 119.914 -0.105 0.000 2.379 190 V HA 0.021 4.141 4.120 0.000 0.000 0.243 190 V C 2.275 178.311 176.094 -0.097 0.000 1.035 190 V CA 1.143 63.316 62.300 -0.211 0.000 1.035 190 V CB -0.430 31.068 31.823 -0.542 0.000 0.673 190 V HN 0.370 nan 8.190 nan 0.000 0.457 191 K N 0.813 121.206 120.400 -0.012 0.000 2.288 191 K HA 0.002 4.322 4.320 0.000 0.000 0.201 191 K C 2.177 178.777 176.600 0.000 0.000 1.048 191 K CA 1.052 57.370 56.287 0.051 0.000 0.956 191 K CB -0.431 32.118 32.500 0.082 0.000 0.746 191 K HN 0.534 nan 8.250 nan 0.000 0.461 192 G N 1.381 110.171 108.800 -0.015 0.000 2.418 192 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 192 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 192 G C 1.531 176.373 174.900 -0.097 0.000 1.158 192 G CA 0.992 46.066 45.100 -0.044 0.000 0.771 192 G HN 0.357 nan 8.290 nan 0.000 0.545 193 A N -1.201 121.535 122.820 -0.140 0.000 2.044 193 A HA 0.245 4.565 4.320 0.000 0.000 0.213 193 A C 0.940 178.200 177.584 -0.540 0.000 1.169 193 A CA 0.342 52.191 52.037 -0.313 0.000 0.724 193 A CB 0.086 18.891 19.000 -0.325 0.000 0.840 193 A HN 0.381 nan 8.150 nan 0.000 0.463 194 H N -1.209 117.833 119.070 -0.047 0.000 2.488 194 H HA 0.216 4.772 4.556 0.000 0.000 0.237 194 H C -2.325 173.010 175.328 0.011 0.000 1.395 194 H CA -1.498 54.553 56.048 0.006 0.000 1.491 194 H CB 0.825 30.609 29.762 0.037 0.000 1.567 194 H HN 0.175 nan 8.280 nan 0.000 0.508 195 P HA -0.149 nan 4.420 nan 0.000 0.218 195 P C 0.599 177.742 177.300 -0.261 0.000 1.146 195 P CA 1.563 64.547 63.100 -0.194 0.000 0.813 195 P CB 0.187 31.672 31.700 -0.359 0.000 0.778 196 H N -3.872 115.281 119.070 0.138 0.000 2.520 196 H HA 0.218 4.774 4.556 0.000 0.000 0.284 196 H C 0.200 175.601 175.328 0.121 0.000 1.037 196 H CA -0.697 55.411 56.048 0.101 0.000 1.168 196 H CB -0.498 29.298 29.762 0.056 0.000 1.497 196 H HN 0.081 nan 8.280 nan 0.000 0.547 197 F N 2.509 122.520 119.950 0.101 0.000 2.495 197 F HA 0.101 4.628 4.527 0.000 0.000 0.365 197 F C 0.736 176.557 175.800 0.035 0.000 1.090 197 F CA -0.234 57.798 58.000 0.052 0.000 1.235 197 F CB 0.755 39.780 39.000 0.041 0.000 1.119 197 F HN -0.079 nan 8.300 nan 0.000 0.562 198 T N 6.081 120.401 114.554 -0.390 0.000 2.799 198 T HA 0.541 4.891 4.350 0.000 0.000 0.286 198 T C -1.059 173.521 174.700 -0.201 0.000 0.973 198 T CA -0.637 61.345 62.100 -0.197 0.000 1.035 198 T CB 0.494 69.288 68.868 -0.124 0.000 0.932 198 T HN 0.397 nan 8.240 nan 0.000 0.469 199 V N 6.814 126.713 119.914 -0.025 0.000 2.357 199 V HA 0.494 4.614 4.120 0.000 0.000 0.284 199 V C -0.748 175.318 176.094 -0.047 0.000 1.018 199 V CA -0.890 61.413 62.300 0.006 0.000 0.841 199 V CB 1.072 32.942 31.823 0.078 0.000 0.991 199 V HN 0.708 nan 8.190 nan 0.000 0.437 200 L N 5.425 126.594 121.223 -0.089 0.000 2.322 200 L HA 0.584 4.924 4.340 0.000 0.000 0.281 200 L C 0.349 177.152 176.870 -0.111 0.000 1.014 200 L CA -0.292 54.484 54.840 -0.107 0.000 0.815 200 L CB 1.334 43.299 42.059 -0.156 0.000 1.247 200 L HN 0.919 nan 8.230 nan 0.000 0.421 201 C N 0.085 119.334 119.300 -0.085 0.000 2.534 201 C HA 0.702 5.162 4.460 0.000 0.000 0.385 201 C C 1.433 176.334 174.990 -0.149 0.000 1.264 201 C CA -0.161 58.802 59.018 -0.091 0.000 2.342 201 C CB 0.492 28.229 27.740 -0.006 0.000 2.564 201 C HN 0.976 nan 8.230 nan 0.000 0.603 202 G N -0.146 108.496 108.800 -0.264 0.000 2.986 202 G HA2 0.284 4.244 3.960 0.000 0.000 0.213 202 G HA3 0.284 4.244 3.960 0.000 0.000 0.213 202 G C -0.099 174.580 174.900 -0.368 0.000 1.156 202 G CA 0.307 45.160 45.100 -0.411 0.000 0.763 202 G HN 0.722 nan 8.290 nan 0.000 0.547 203 Y N 0.839 121.158 120.300 0.032 0.000 2.393 203 Y HA 0.324 4.874 4.550 0.000 0.000 0.341 203 Y C 0.798 176.792 175.900 0.157 0.000 0.988 203 Y CA -2.225 55.955 58.100 0.134 0.000 1.078 203 Y CB 1.680 40.284 38.460 0.240 0.000 1.203 203 Y HN -0.046 nan 8.280 nan 0.000 0.453 204 D N 0.837 121.450 120.400 0.355 0.000 2.133 204 D HA -0.185 4.455 4.640 0.000 0.000 0.195 204 D C 0.952 177.368 176.300 0.194 0.000 0.997 204 D CA 1.988 56.123 54.000 0.224 0.000 0.840 204 D CB -0.039 40.889 40.800 0.214 0.000 0.947 204 D HN 0.710 nan 8.370 nan 0.000 0.452 205 D N -0.910 119.594 120.400 0.173 0.000 2.340 205 D HA -0.090 4.550 4.640 0.000 0.000 0.220 205 D C 1.135 177.420 176.300 -0.025 0.000 1.039 205 D CA 0.465 54.502 54.000 0.062 0.000 0.866 205 D CB -0.553 40.208 40.800 -0.065 0.000 0.913 205 D HN 0.371 nan 8.370 nan 0.000 0.523 206 H N -0.432 118.753 119.070 0.192 0.000 2.755 206 H HA 0.163 4.719 4.556 0.000 0.000 0.273 206 H C 1.676 177.044 175.328 0.065 0.000 1.055 206 H CA -0.288 55.840 56.048 0.134 0.000 1.191 206 H CB 0.917 30.756 29.762 0.127 0.000 1.536 206 H HN 0.070 nan 8.280 nan 0.000 0.529 207 L N 0.698 122.022 121.223 0.169 0.000 1.990 207 L HA -0.183 4.157 4.340 0.000 0.000 0.213 207 L C 2.160 179.023 176.870 -0.012 0.000 1.072 207 L CA 1.652 56.536 54.840 0.073 0.000 0.755 207 L CB -1.036 41.076 42.059 0.088 0.000 0.889 207 L HN 0.065 nan 8.230 nan 0.000 0.432 208 F N 0.706 120.534 119.950 -0.203 0.000 2.069 208 F HA -0.263 4.264 4.527 0.000 0.000 0.298 208 F C 2.316 177.873 175.800 -0.405 0.000 1.113 208 F CA 2.080 59.838 58.000 -0.403 0.000 1.214 208 F CB -0.524 38.047 39.000 -0.715 0.000 0.978 208 F HN 0.268 nan 8.300 nan 0.000 0.474 209 N N -0.170 118.407 118.700 -0.205 0.000 2.149 209 N HA -0.154 4.586 4.740 0.000 0.000 0.188 209 N C 1.820 177.190 175.510 -0.233 0.000 1.019 209 N CA 1.948 54.869 53.050 -0.215 0.000 0.857 209 N CB -1.017 37.475 38.487 0.008 0.000 0.997 209 N HN 0.312 nan 8.380 nan 0.000 0.426 210 T N 1.786 116.248 114.554 -0.154 0.000 2.684 210 T HA -0.052 4.298 4.350 0.000 0.000 0.267 210 T C 2.113 176.657 174.700 -0.260 0.000 1.036 210 T CA 0.835 62.846 62.100 -0.149 0.000 1.148 210 T CB -0.298 68.523 68.868 -0.078 0.000 0.863 210 T HN 0.151 nan 8.240 nan 0.000 0.436 211 L N 0.032 120.991 121.223 -0.440 0.000 2.056 211 L HA -0.054 4.286 4.340 0.000 0.000 0.207 211 L C 2.375 178.816 176.870 -0.714 0.000 1.078 211 L CA 0.800 55.246 54.840 -0.658 0.000 0.749 211 L CB -0.565 40.775 42.059 -1.199 0.000 0.901 211 L HN 0.190 nan 8.230 nan 0.000 0.433 212 L N -0.563 120.140 121.223 -0.867 0.000 2.131 212 L HA -0.168 4.172 4.340 0.000 0.000 0.210 212 L C 2.244 178.979 176.870 -0.226 0.000 1.092 212 L CA 1.530 56.017 54.840 -0.590 0.000 0.759 212 L CB -0.564 41.105 42.059 -0.651 0.000 0.903 212 L HN 0.169 nan 8.230 nan 0.000 0.435 213 L N -0.910 120.187 121.223 -0.208 0.000 2.551 213 L HA 0.040 4.380 4.340 0.000 0.000 0.228 213 L C 1.545 178.388 176.870 -0.044 0.000 1.153 213 L CA 0.803 55.581 54.840 -0.104 0.000 0.851 213 L CB -0.516 41.468 42.059 -0.126 0.000 0.959 213 L HN 0.516 nan 8.230 nan 0.000 0.451 214 G N -1.005 107.774 108.800 -0.036 0.000 2.159 214 G HA2 -0.189 3.772 3.960 0.000 0.000 0.227 214 G HA3 -0.189 3.772 3.960 0.000 0.000 0.227 214 G C 0.503 175.412 174.900 0.016 0.000 0.986 214 G CA -0.258 44.859 45.100 0.028 0.000 0.651 214 G HN 0.511 nan 8.290 nan 0.000 0.523 215 G N -0.894 107.887 108.800 -0.032 0.000 2.525 215 G HA2 0.516 4.477 3.960 0.000 0.000 0.287 215 G HA3 0.516 4.477 3.960 0.000 0.000 0.287 215 G C 0.312 175.201 174.900 -0.018 0.000 1.350 215 G CA 0.490 45.577 45.100 -0.022 0.000 1.039 215 G HN 0.120 nan 8.290 nan 0.000 0.513 216 D N -0.934 119.455 120.400 -0.019 0.000 2.474 216 D HA 0.305 4.945 4.640 0.000 0.000 0.213 216 D C 1.101 177.392 176.300 -0.014 0.000 1.120 216 D CA 0.893 54.893 54.000 -0.001 0.000 0.836 216 D CB 1.726 42.528 40.800 0.004 0.000 1.019 216 D HN 0.714 nan 8.370 nan 0.000 0.507 217 G N 0.888 109.663 108.800 -0.042 0.000 2.334 217 G HA2 0.419 4.379 3.960 0.000 0.000 0.249 217 G HA3 0.419 4.379 3.960 0.000 0.000 0.249 217 G C -1.775 173.097 174.900 -0.048 0.000 1.327 217 G CA -0.141 44.935 45.100 -0.039 0.000 0.979 217 G HN 0.326 nan 8.290 nan 0.000 0.471 218 A N -0.791 122.002 122.820 -0.046 0.000 2.520 218 A HA 0.766 5.086 4.320 0.000 0.000 0.298 218 A C -0.977 176.563 177.584 -0.073 0.000 1.051 218 A CA -0.469 51.538 52.037 -0.051 0.000 0.690 218 A CB 1.215 20.212 19.000 -0.006 0.000 1.281 218 A HN 1.120 nan 8.150 nan 0.000 0.402 219 I N 3.075 123.579 120.570 -0.110 0.000 2.412 219 I HA 0.368 4.538 4.170 0.000 0.000 0.279 219 I C 0.237 176.306 176.117 -0.080 0.000 1.063 219 I CA -0.102 61.135 61.300 -0.105 0.000 1.193 219 I CB 0.945 38.839 38.000 -0.176 0.000 1.370 219 I HN 0.669 nan 8.210 nan 0.000 0.479 220 S N 3.359 119.040 115.700 -0.032 0.000 2.569 220 S HA 0.646 5.116 4.470 0.000 0.000 0.280 220 S C 0.753 175.365 174.600 0.020 0.000 1.111 220 S CA -0.355 57.854 58.200 0.016 0.000 0.887 220 S CB 2.149 65.400 63.200 0.084 0.000 1.095 220 S HN 0.532 nan 8.310 nan 0.000 0.476 221 A N 2.029 124.890 122.820 0.069 0.000 1.986 221 A HA -0.083 4.237 4.320 0.000 0.000 0.220 221 A C 2.269 179.848 177.584 -0.008 0.000 1.171 221 A CA 2.299 54.381 52.037 0.074 0.000 0.640 221 A CB -1.498 17.528 19.000 0.044 0.000 0.811 221 A HN 1.630 nan 8.150 nan 0.000 0.451 222 S N -0.609 115.030 115.700 -0.101 0.000 2.515 222 S HA 0.112 4.582 4.470 0.000 0.000 0.231 222 S C 1.872 176.116 174.600 -0.592 0.000 0.987 222 S CA 1.028 58.794 58.200 -0.723 0.000 0.936 222 S CB -0.843 62.121 63.200 -0.394 0.000 0.766 222 S HN 0.691 nan 8.310 nan 0.000 0.528 223 G N 2.275 110.917 108.800 -0.265 0.000 2.485 223 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 223 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 223 G C 1.555 176.352 174.900 -0.171 0.000 1.115 223 G CA 0.847 45.839 45.100 -0.179 0.000 0.751 223 G HN 0.569 nan 8.290 nan 0.000 0.567 224 N N 0.318 118.909 118.700 -0.182 0.000 2.135 224 N HA -0.041 4.699 4.740 0.000 0.000 0.186 224 N C 1.908 177.434 175.510 0.026 0.000 1.027 224 N CA 1.598 54.624 53.050 -0.039 0.000 0.849 224 N CB -0.247 38.295 38.487 0.093 0.000 1.002 224 N HN 0.606 nan 8.380 nan 0.000 0.425 225 F N -1.678 118.315 119.950 0.071 0.000 2.727 225 F HA 0.626 5.153 4.527 0.000 0.000 0.302 225 F C 0.713 176.546 175.800 0.056 0.000 1.107 225 F CA -0.507 57.533 58.000 0.066 0.000 1.277 225 F CB 0.297 39.347 39.000 0.083 0.000 1.079 225 F HN -0.147 nan 8.300 nan 0.000 0.594 226 A N 1.725 124.380 122.820 -0.275 0.000 3.308 226 A HA 0.455 4.775 4.320 0.000 0.000 0.275 226 A C -1.933 175.564 177.584 -0.144 0.000 0.950 226 A CA -0.929 51.050 52.037 -0.096 0.000 0.987 226 A CB -0.419 18.571 19.000 -0.017 0.000 1.146 226 A HN 0.054 nan 8.150 nan 0.000 0.488 227 P HA -0.244 nan 4.420 nan 0.000 0.220 227 P C 1.488 178.736 177.300 -0.087 0.000 1.148 227 P CA 1.317 64.359 63.100 -0.097 0.000 0.803 227 P CB 0.161 31.825 31.700 -0.060 0.000 0.782 228 Q N 0.522 120.279 119.800 -0.071 0.000 2.170 228 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 228 Q C 1.951 177.843 176.000 -0.180 0.000 0.976 228 Q CA 1.574 57.319 55.803 -0.096 0.000 0.858 228 Q CB -1.915 26.793 28.738 -0.050 0.000 0.907 228 Q HN 0.127 nan 8.270 nan 0.000 0.433 229 V N 1.827 121.668 119.914 -0.123 0.000 2.287 229 V HA -0.249 3.871 4.120 0.000 0.000 0.248 229 V C 2.529 178.513 176.094 -0.183 0.000 1.053 229 V CA 2.106 64.327 62.300 -0.131 0.000 1.027 229 V CB -0.889 30.944 31.823 0.017 0.000 0.646 229 V HN 0.354 nan 8.190 nan 0.000 0.447 230 S N -0.307 115.330 115.700 -0.105 0.000 2.357 230 S HA -0.124 4.346 4.470 0.000 0.000 0.221 230 S C 2.047 176.599 174.600 -0.081 0.000 1.031 230 S CA 1.344 59.507 58.200 -0.062 0.000 0.982 230 S CB -0.162 63.012 63.200 -0.044 0.000 0.853 230 S HN 0.350 nan 8.310 nan 0.000 0.458 231 V N 3.158 123.009 119.914 -0.105 0.000 2.255 231 V HA -0.213 3.907 4.120 0.000 0.000 0.247 231 V C 2.193 178.207 176.094 -0.134 0.000 1.051 231 V CA 1.742 63.988 62.300 -0.090 0.000 1.018 231 V CB -0.811 30.965 31.823 -0.080 0.000 0.641 231 V HN 0.416 nan 8.190 nan 0.000 0.445 232 N N -0.089 118.433 118.700 -0.297 0.000 2.120 232 N HA -0.137 4.603 4.740 0.000 0.000 0.188 232 N C 1.765 177.078 175.510 -0.329 0.000 1.024 232 N CA 1.397 54.165 53.050 -0.469 0.000 0.852 232 N CB -0.512 37.366 38.487 -1.014 0.000 1.003 232 N HN 0.472 nan 8.380 nan 0.000 0.424 233 L N 0.269 121.332 121.223 -0.266 0.000 2.012 233 L HA -0.156 4.184 4.340 0.000 0.000 0.210 233 L C 2.130 179.120 176.870 0.200 0.000 1.073 233 L CA 1.140 56.071 54.840 0.152 0.000 0.748 233 L CB -0.253 41.920 42.059 0.191 0.000 0.891 233 L HN 0.099 nan 8.230 nan 0.000 0.431 234 L N 0.281 121.571 121.223 0.113 0.000 2.046 234 L HA -0.252 4.088 4.340 0.000 0.000 0.208 234 L C 2.575 179.557 176.870 0.187 0.000 1.077 234 L CA 1.957 56.896 54.840 0.164 0.000 0.747 234 L CB -0.660 41.454 42.059 0.090 0.000 0.896 234 L HN 0.254 nan 8.230 nan 0.000 0.432 235 K N -0.712 119.752 120.400 0.106 0.000 2.057 235 K HA -0.176 4.144 4.320 0.000 0.000 0.207 235 K C 1.948 178.624 176.600 0.127 0.000 1.049 235 K CA 1.387 57.727 56.287 0.087 0.000 0.931 235 K CB -0.213 32.311 32.500 0.039 0.000 0.714 235 K HN 0.432 nan 8.250 nan 0.000 0.440 236 A N 1.431 124.365 122.820 0.190 0.000 1.898 236 A HA -0.181 4.139 4.320 0.000 0.000 0.216 236 A C 2.017 179.742 177.584 0.235 0.000 1.181 236 A CA 1.136 53.305 52.037 0.221 0.000 0.620 236 A CB -1.118 18.071 19.000 0.315 0.000 0.819 236 A HN 0.756 nan 8.150 nan 0.000 0.442 237 W N 0.899 122.267 121.300 0.113 0.000 2.335 237 W HA -0.198 4.463 4.660 0.000 0.000 0.311 237 W C 2.119 178.665 176.519 0.045 0.000 1.213 237 W CA 1.802 59.198 57.345 0.084 0.000 1.274 237 W CB -0.224 29.279 29.460 0.071 0.000 1.148 237 W HN 0.299 nan 8.180 nan 0.000 0.498 238 R N 0.038 120.533 120.500 -0.008 0.000 2.148 238 R HA -0.119 4.221 4.340 0.000 0.000 0.223 238 R C 1.553 177.765 176.300 -0.147 0.000 1.088 238 R CA 1.433 57.449 56.100 -0.140 0.000 0.985 238 R CB -0.465 29.841 30.300 0.010 0.000 0.880 238 R HN 0.016 nan 8.270 nan 0.000 0.451 239 D N -0.286 120.073 120.400 -0.069 0.000 2.371 239 D HA -0.013 4.627 4.640 0.000 0.000 0.221 239 D C 1.050 177.294 176.300 -0.095 0.000 0.986 239 D CA 1.075 55.042 54.000 -0.055 0.000 0.899 239 D CB 0.117 40.921 40.800 0.005 0.000 0.902 239 D HN 0.430 nan 8.370 nan 0.000 0.530 240 G N 1.745 110.433 108.800 -0.187 0.000 2.179 240 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 240 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 240 G C 0.086 174.946 174.900 -0.068 0.000 1.010 240 G CA 0.266 45.245 45.100 -0.203 0.000 0.736 240 G HN 0.304 nan 8.290 nan 0.000 0.513 241 D N 0.404 120.810 120.400 0.010 0.000 2.557 241 D HA 0.465 5.105 4.640 0.000 0.000 0.236 241 D C 1.645 178.043 176.300 0.164 0.000 1.154 241 D CA -0.231 53.814 54.000 0.074 0.000 0.985 241 D CB 0.556 41.402 40.800 0.078 0.000 1.010 241 D HN 0.048 nan 8.370 nan 0.000 0.516 242 V N 2.477 122.501 119.914 0.184 0.000 2.515 242 V HA -0.171 3.949 4.120 0.000 0.000 0.250 242 V C 2.464 178.725 176.094 0.278 0.000 1.058 242 V CA 1.779 64.279 62.300 0.333 0.000 1.064 242 V CB -0.566 31.456 31.823 0.333 0.000 0.675 242 V HN 0.540 nan 8.190 nan 0.000 0.461 243 A N 0.123 123.038 122.820 0.159 0.000 1.898 243 A HA -0.229 4.091 4.320 0.000 0.000 0.216 243 A C 2.343 179.951 177.584 0.041 0.000 1.181 243 A CA 2.050 54.139 52.037 0.087 0.000 0.620 243 A CB -0.423 18.607 19.000 0.050 0.000 0.819 243 A HN 0.510 nan 8.150 nan 0.000 0.442 244 K N -0.248 120.188 120.400 0.061 0.000 2.057 244 K HA -0.082 4.238 4.320 0.000 0.000 0.207 244 K C 2.164 178.805 176.600 0.067 0.000 1.049 244 K CA 1.236 57.532 56.287 0.014 0.000 0.931 244 K CB -0.356 32.203 32.500 0.098 0.000 0.714 244 K HN 0.346 nan 8.250 nan 0.000 0.440 245 A N 1.104 124.079 122.820 0.258 0.000 1.892 245 A HA -0.177 4.143 4.320 0.000 0.000 0.218 245 A C 2.349 180.020 177.584 0.144 0.000 1.188 245 A CA 2.138 54.405 52.037 0.383 0.000 0.631 245 A CB -0.996 18.349 19.000 0.575 0.000 0.822 245 A HN 0.503 nan 8.150 nan 0.000 0.447 246 A N -0.719 122.079 122.820 -0.036 0.000 1.972 246 A HA 0.148 4.468 4.320 0.000 0.000 0.219 246 A C 2.360 179.809 177.584 -0.224 0.000 1.169 246 A CA 1.852 53.662 52.037 -0.378 0.000 0.635 246 A CB -1.256 17.605 19.000 -0.232 0.000 0.810 246 A HN 0.742 nan 8.150 nan 0.000 0.446 247 G N -1.455 107.227 108.800 -0.196 0.000 2.402 247 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 247 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 247 G C 1.454 176.194 174.900 -0.266 0.000 1.162 247 G CA 1.098 46.038 45.100 -0.266 0.000 0.777 247 G HN 0.616 nan 8.290 nan 0.000 0.539 248 Y N -0.306 119.980 120.300 -0.023 0.000 2.224 248 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 248 Y C 2.717 178.604 175.900 -0.022 0.000 1.146 248 Y CA 1.309 59.405 58.100 -0.005 0.000 1.182 248 Y CB -0.343 38.140 38.460 0.038 0.000 0.983 248 Y HN 0.372 nan 8.280 nan 0.000 0.524 249 H N 0.457 119.497 119.070 -0.051 0.000 2.422 249 H HA -0.190 4.366 4.556 0.000 0.000 0.298 249 H C 2.122 177.364 175.328 -0.144 0.000 1.098 249 H CA 2.005 57.958 56.048 -0.160 0.000 1.315 249 H CB -0.194 29.252 29.762 -0.527 0.000 1.382 249 H HN 0.362 nan 8.280 nan 0.000 0.523 250 Q N -0.760 118.852 119.800 -0.314 0.000 2.124 250 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 250 Q C 1.852 177.725 176.000 -0.212 0.000 0.977 250 Q CA 1.899 57.512 55.803 -0.316 0.000 0.850 250 Q CB 0.151 28.764 28.738 -0.208 0.000 0.901 250 Q HN 0.545 nan 8.270 nan 0.000 0.429 251 T N 0.873 115.359 114.554 -0.113 0.000 2.737 251 T HA -0.101 4.249 4.350 0.000 0.000 0.265 251 T C 1.565 176.231 174.700 -0.056 0.000 1.038 251 T CA 0.655 62.725 62.100 -0.051 0.000 1.144 251 T CB -0.076 68.811 68.868 0.033 0.000 0.866 251 T HN 0.140 nan 8.240 nan 0.000 0.434 252 L N 0.987 122.184 121.223 -0.043 0.000 2.127 252 L HA 0.054 4.394 4.340 0.000 0.000 0.211 252 L C 2.288 179.107 176.870 -0.086 0.000 1.089 252 L CA 1.238 56.068 54.840 -0.017 0.000 0.757 252 L CB -1.437 40.665 42.059 0.072 0.000 0.899 252 L HN 0.304 nan 8.230 nan 0.000 0.434 253 L N -1.139 119.948 121.223 -0.227 0.000 2.187 253 L HA -0.231 4.109 4.340 0.000 0.000 0.213 253 L C 2.428 179.199 176.870 -0.165 0.000 1.100 253 L CA 1.021 55.713 54.840 -0.246 0.000 0.765 253 L CB -0.187 41.648 42.059 -0.373 0.000 0.904 253 L HN 0.389 nan 8.230 nan 0.000 0.437 254 Q N -1.089 118.625 119.800 -0.143 0.000 2.396 254 Q HA 0.101 4.441 4.340 0.000 0.000 0.220 254 Q C 2.268 178.187 176.000 -0.135 0.000 0.900 254 Q CA 0.417 56.144 55.803 -0.126 0.000 0.925 254 Q CB 0.409 29.083 28.738 -0.107 0.000 1.065 254 Q HN 0.489 nan 8.270 nan 0.000 0.535 255 I N 1.852 122.354 120.570 -0.113 0.000 2.113 255 I HA -0.285 3.885 4.170 0.000 0.000 0.242 255 I C -0.724 175.153 176.117 -0.400 0.000 1.064 255 I CA 1.562 62.776 61.300 -0.144 0.000 1.320 255 I CB -1.298 36.700 38.000 -0.003 0.000 1.028 255 I HN 0.125 nan 8.210 nan 0.000 0.406 256 P HA -0.132 nan 4.420 nan 0.000 0.229 256 P C 0.317 177.349 177.300 -0.447 0.000 1.150 256 P CA 0.807 63.560 63.100 -0.579 0.000 0.765 256 P CB -0.052 31.542 31.700 -0.176 0.000 0.783 260 Q N 0.866 120.623 119.800 -0.073 0.000 2.435 260 Q HA 0.093 4.433 4.340 0.000 0.000 0.207 260 Q C 1.612 177.619 176.000 0.011 0.000 0.956 260 Q CA 0.756 56.539 55.803 -0.032 0.000 0.917 260 Q CB 0.235 28.942 28.738 -0.051 0.000 0.997 260 Q HN 0.487 nan 8.270 nan 0.000 0.497 261 L N -0.104 121.135 121.223 0.026 0.000 2.201 261 L HA -0.030 4.310 4.340 0.000 0.000 0.212 261 L C 0.531 177.442 176.870 0.068 0.000 1.105 261 L CA 0.643 55.505 54.840 0.037 0.000 0.775 261 L CB 0.065 42.142 42.059 0.030 0.000 0.913 261 L HN 0.145 nan 8.230 nan 0.000 0.440 262 D N -1.879 118.593 120.400 0.121 0.000 2.623 262 D HA 0.294 4.934 4.640 0.000 0.000 0.241 262 D C -1.254 175.160 176.300 0.190 0.000 1.241 262 D CA -0.217 53.857 54.000 0.123 0.000 0.788 262 D CB 2.191 43.056 40.800 0.107 0.000 1.413 262 D HN -0.309 nan 8.370 nan 0.000 0.429 263 T N 2.319 116.953 114.554 0.133 0.000 2.906 263 T HA 0.589 4.939 4.350 0.000 0.000 0.302 263 T C -2.280 172.448 174.700 0.047 0.000 1.002 263 T CA -0.969 61.213 62.100 0.137 0.000 0.988 263 T CB 1.505 70.441 68.868 0.114 0.000 0.972 263 T HN 0.170 nan 8.240 nan 0.000 0.447 264 P HA 0.309 nan 4.420 nan 0.000 0.272 264 P C 0.130 177.461 177.300 0.052 0.000 1.240 264 P CA -0.734 62.349 63.100 -0.028 0.000 0.791 264 P CB 0.386 31.993 31.700 -0.155 0.000 0.978 265 F N -1.533 118.438 119.950 0.036 0.000 2.647 265 F HA 0.197 4.724 4.527 0.000 0.000 0.300 265 F C 1.323 177.153 175.800 0.051 0.000 1.106 265 F CA -0.609 57.427 58.000 0.059 0.000 1.313 265 F CB -1.482 37.585 39.000 0.112 0.000 1.007 265 F HN -0.001 nan 8.300 nan 0.000 0.536 266 V N 0.014 119.804 119.914 -0.206 0.000 2.380 266 V HA -0.384 3.736 4.120 0.000 0.000 0.251 266 V C 2.496 178.605 176.094 0.025 0.000 1.063 266 V CA 2.271 64.510 62.300 -0.102 0.000 1.055 266 V CB -1.291 30.464 31.823 -0.113 0.000 0.657 266 V HN 0.571 nan 8.190 nan 0.000 0.455 267 N N 2.003 120.722 118.700 0.032 0.000 2.069 267 N HA -0.176 4.564 4.740 0.000 0.000 0.191 267 N C 1.634 177.195 175.510 0.084 0.000 1.031 267 N CA 2.463 55.542 53.050 0.049 0.000 0.852 267 N CB -1.433 37.070 38.487 0.026 0.000 1.018 267 N HN 0.444 nan 8.380 nan 0.000 0.423 268 V N 1.448 121.446 119.914 0.140 0.000 2.255 268 V HA -0.217 3.903 4.120 0.000 0.000 0.247 268 V C 2.562 178.734 176.094 0.131 0.000 1.051 268 V CA 1.684 64.075 62.300 0.150 0.000 1.018 268 V CB -0.662 31.320 31.823 0.264 0.000 0.641 268 V HN 0.245 nan 8.190 nan 0.000 0.445 269 I N -0.344 120.364 120.570 0.230 0.000 2.163 269 I HA -0.289 3.881 4.170 0.000 0.000 0.243 269 I C 2.555 178.778 176.117 0.176 0.000 1.085 269 I CA 1.828 63.291 61.300 0.271 0.000 1.347 269 I CB -0.458 37.731 38.000 0.315 0.000 1.044 269 I HN 0.283 nan 8.210 nan 0.000 0.408 270 K N 0.283 120.756 120.400 0.121 0.000 2.057 270 K HA -0.128 4.192 4.320 0.000 0.000 0.206 270 K C 2.013 178.650 176.600 0.061 0.000 1.050 270 K CA 0.999 57.342 56.287 0.094 0.000 0.935 270 K CB -0.156 32.392 32.500 0.080 0.000 0.715 270 K HN 0.263 nan 8.250 nan 0.000 0.439 271 E N 0.898 121.120 120.200 0.036 0.000 2.153 271 E HA -0.160 4.190 4.350 0.000 0.000 0.194 271 E C 2.023 178.599 176.600 -0.041 0.000 0.988 271 E CA 1.106 57.509 56.400 0.005 0.000 0.811 271 E CB -0.142 29.558 29.700 -0.000 0.000 0.746 271 E HN 0.325 nan 8.360 nan 0.000 0.466 272 A N 1.263 124.016 122.820 -0.112 0.000 1.929 272 A HA -0.098 4.222 4.320 0.000 0.000 0.216 272 A C 2.319 179.868 177.584 -0.058 0.000 1.176 272 A CA 0.731 52.605 52.037 -0.272 0.000 0.628 272 A CB -0.583 17.874 19.000 -0.905 0.000 0.816 272 A HN 0.140 nan 8.150 nan 0.000 0.444 273 I N -0.291 120.331 120.570 0.086 0.000 2.151 273 I HA -0.284 3.886 4.170 0.000 0.000 0.243 273 I C 2.358 178.527 176.117 0.087 0.000 1.080 273 I CA 1.499 62.891 61.300 0.153 0.000 1.339 273 I CB -0.341 37.746 38.000 0.145 0.000 1.039 273 I HN 0.175 nan 8.210 nan 0.000 0.409 274 V N 0.207 120.151 119.914 0.051 0.000 2.307 274 V HA -0.255 3.865 4.120 0.000 0.000 0.245 274 V C 2.316 178.426 176.094 0.027 0.000 1.045 274 V CA 1.344 63.667 62.300 0.038 0.000 1.024 274 V CB -0.505 31.336 31.823 0.029 0.000 0.651 274 V HN 0.301 nan 8.190 nan 0.000 0.449 275 L N -0.348 120.879 121.223 0.007 0.000 2.131 275 L HA -0.139 4.201 4.340 0.000 0.000 0.210 275 L C 2.164 179.045 176.870 0.019 0.000 1.092 275 L CA 1.690 56.529 54.840 -0.001 0.000 0.759 275 L CB -1.277 40.761 42.059 -0.036 0.000 0.903 275 L HN 0.426 nan 8.230 nan 0.000 0.435 276 C N -0.707 118.619 119.300 0.043 0.000 2.626 276 C HA 0.492 4.952 4.460 0.000 0.000 0.266 276 C C 1.744 176.777 174.990 0.072 0.000 1.317 276 C CA 0.386 59.450 59.018 0.078 0.000 1.716 276 C CB -1.033 26.797 27.740 0.149 0.000 1.819 276 C HN 0.778 nan 8.230 nan 0.000 0.578 277 G N 0.705 109.540 108.800 0.058 0.000 2.273 277 G HA2 -0.129 3.831 3.960 0.000 0.000 0.162 277 G HA3 -0.129 3.831 3.960 0.000 0.000 0.162 277 G C 0.008 174.937 174.900 0.048 0.000 1.006 277 G CA -0.250 44.879 45.100 0.049 0.000 0.704 277 G HN 0.398 nan 8.290 nan 0.000 0.487 278 R N 1.444 121.977 120.500 0.055 0.000 2.272 278 R HA 0.639 4.979 4.340 0.000 0.000 0.323 278 R C -2.852 173.475 176.300 0.045 0.000 1.002 278 R CA -2.524 53.607 56.100 0.051 0.000 0.900 278 R CB 0.768 31.105 30.300 0.062 0.000 1.151 278 R HN 0.048 nan 8.270 nan 0.000 0.507 279 P HA 0.091 nan 4.420 nan 0.000 0.275 279 P C -0.987 176.332 177.300 0.031 0.000 1.276 279 P CA -0.263 62.856 63.100 0.032 0.000 0.782 279 P CB 0.930 32.645 31.700 0.026 0.000 0.851 280 V N 0.300 120.234 119.914 0.034 0.000 3.130 280 V HA 0.635 4.755 4.120 0.000 0.000 0.310 280 V C 0.048 176.166 176.094 0.040 0.000 1.158 280 V CA -1.198 61.121 62.300 0.031 0.000 1.029 280 V CB 1.808 33.649 31.823 0.031 0.000 1.057 280 V HN 0.360 nan 8.190 nan 0.000 0.436 281 S N 0.849 116.575 115.700 0.043 0.000 2.549 281 S HA 0.334 4.804 4.470 0.000 0.000 0.283 281 S C 1.028 175.686 174.600 0.098 0.000 1.320 281 S CA 0.426 58.667 58.200 0.069 0.000 1.058 281 S CB 0.623 63.867 63.200 0.074 0.000 0.882 281 S HN 1.538 nan 8.310 nan 0.000 0.498 282 T N 1.348 115.971 114.554 0.115 0.000 3.084 282 T HA 0.188 4.538 4.350 0.000 0.000 0.270 282 T C 0.385 175.164 174.700 0.131 0.000 1.008 282 T CA -0.251 61.909 62.100 0.099 0.000 0.900 282 T CB -0.490 68.419 68.868 0.067 0.000 1.084 282 T HN 0.783 nan 8.240 nan 0.000 0.538 283 H N 2.407 121.530 119.070 0.089 0.000 3.094 283 H HA 0.377 4.933 4.556 0.000 0.000 0.320 283 H C 0.100 175.515 175.328 0.145 0.000 1.000 283 H CA 0.543 56.649 56.048 0.097 0.000 1.413 283 H CB 0.503 30.328 29.762 0.104 0.000 1.405 283 H HN 0.338 nan 8.280 nan 0.000 0.586 284 V N 3.533 123.188 119.914 -0.432 0.000 2.960 284 V HA 0.454 4.574 4.120 0.000 0.000 0.315 284 V C -0.309 175.484 176.094 -0.502 0.000 1.087 284 V CA -1.301 60.837 62.300 -0.270 0.000 0.982 284 V CB 1.928 33.676 31.823 -0.125 0.000 1.039 284 V HN 0.653 nan 8.190 nan 0.000 0.437 285 L N 3.776 124.813 121.223 -0.310 0.000 2.326 285 L HA 0.488 4.828 4.340 0.000 0.000 0.278 285 L C -2.022 174.719 176.870 -0.214 0.000 1.092 285 L CA -1.697 52.961 54.840 -0.303 0.000 0.810 285 L CB 1.338 43.196 42.059 -0.335 0.000 1.153 285 L HN 0.497 nan 8.230 nan 0.000 0.439 286 P HA 0.062 nan 4.420 nan 0.000 0.269 286 P C -2.191 175.033 177.300 -0.126 0.000 1.215 286 P CA -1.083 61.939 63.100 -0.129 0.000 0.780 286 P CB -0.019 31.623 31.700 -0.097 0.000 0.898 287 P HA 0.106 nan 4.420 nan 0.000 0.253 287 P C 0.384 177.629 177.300 -0.092 0.000 1.260 287 P CA 0.170 63.214 63.100 -0.094 0.000 0.800 287 P CB -0.023 31.626 31.700 -0.084 0.000 1.162 288 A N 0.890 123.643 122.820 -0.110 0.000 2.386 288 A HA 0.482 4.802 4.320 0.000 0.000 0.246 288 A C 0.591 178.114 177.584 -0.102 0.000 1.089 288 A CA 0.217 52.194 52.037 -0.100 0.000 0.790 288 A CB -0.003 18.930 19.000 -0.112 0.000 1.042 288 A HN 0.340 nan 8.150 nan 0.000 0.497 289 S N 0.169 115.823 115.700 -0.078 0.000 2.588 289 S HA 0.766 5.236 4.470 0.000 0.000 0.275 289 S C -3.285 171.282 174.600 -0.054 0.000 1.130 289 S CA -1.399 56.758 58.200 -0.073 0.000 0.855 289 S CB 1.518 64.689 63.200 -0.048 0.000 1.116 289 S HN 0.509 nan 8.310 nan 0.000 0.472 290 P HA 0.159 nan 4.420 nan 0.000 0.265 290 P C -0.566 176.732 177.300 -0.004 0.000 1.187 290 P CA -0.302 62.785 63.100 -0.021 0.000 0.766 290 P CB 0.099 31.796 31.700 -0.006 0.000 0.820 291 L N 3.966 125.194 121.223 0.008 0.000 2.410 291 L HA 0.127 4.467 4.340 0.000 0.000 0.273 291 L C 0.544 177.420 176.870 0.010 0.000 1.144 291 L CA 0.025 54.874 54.840 0.014 0.000 0.863 291 L CB -0.352 41.721 42.059 0.023 0.000 1.140 291 L HN 0.368 nan 8.230 nan 0.000 0.463 292 D N 3.077 123.482 120.400 0.008 0.000 2.360 292 D HA -0.003 4.638 4.640 0.000 0.000 0.242 292 D C 0.698 177.001 176.300 0.004 0.000 1.184 292 D CA -0.194 53.809 54.000 0.005 0.000 0.930 292 D CB 0.538 41.340 40.800 0.003 0.000 1.161 292 D HN 0.483 nan 8.370 nan 0.000 0.447 293 E N 0.286 120.487 120.200 0.003 0.000 2.085 293 E HA -0.103 4.247 4.350 0.000 0.000 0.194 293 E C -0.574 176.025 176.600 -0.002 0.000 0.994 293 E CA 1.293 57.694 56.400 0.001 0.000 0.801 293 E CB -1.745 27.955 29.700 0.001 0.000 0.743 293 E HN 0.523 nan 8.360 nan 0.000 0.453 294 P HA -0.132 nan 4.420 nan 0.000 0.216 294 P C 1.338 178.634 177.300 -0.007 0.000 1.153 294 P CA 1.517 64.613 63.100 -0.005 0.000 0.858 294 P CB -0.087 31.610 31.700 -0.004 0.000 0.789 295 R N -0.538 119.960 120.500 -0.004 0.000 2.119 295 R HA 0.012 4.353 4.340 0.000 0.000 0.222 295 R C 2.242 178.536 176.300 -0.010 0.000 1.088 295 R CA 0.966 57.063 56.100 -0.005 0.000 0.984 295 R CB -0.275 30.027 30.300 0.004 0.000 0.884 295 R HN 0.194 nan 8.270 nan 0.000 0.447 296 K N 0.416 120.812 120.400 -0.007 0.000 2.063 296 K HA -0.127 4.193 4.320 0.000 0.000 0.208 296 K C 2.116 178.704 176.600 -0.020 0.000 1.048 296 K CA 1.553 57.832 56.287 -0.013 0.000 0.928 296 K CB -0.152 32.344 32.500 -0.006 0.000 0.713 296 K HN 0.138 nan 8.250 nan 0.000 0.442 297 A N 1.230 124.040 122.820 -0.016 0.000 1.877 297 A HA -0.264 4.056 4.320 0.000 0.000 0.216 297 A C 2.148 179.717 177.584 -0.025 0.000 1.186 297 A CA 1.611 53.637 52.037 -0.018 0.000 0.620 297 A CB -0.580 18.412 19.000 -0.014 0.000 0.822 297 A HN 0.371 nan 8.150 nan 0.000 0.443 298 Q N -0.955 118.830 119.800 -0.026 0.000 2.096 298 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 298 Q C 1.988 177.961 176.000 -0.046 0.000 0.982 298 Q CA 1.781 57.565 55.803 -0.032 0.000 0.850 298 Q CB -0.270 28.451 28.738 -0.029 0.000 0.901 298 Q HN 0.554 nan 8.270 nan 0.000 0.422 299 L N 1.233 122.426 121.223 -0.050 0.000 1.989 299 L HA -0.213 4.127 4.340 0.000 0.000 0.211 299 L C 2.279 179.101 176.870 -0.079 0.000 1.071 299 L CA 2.214 57.009 54.840 -0.076 0.000 0.749 299 L CB -0.678 41.335 42.059 -0.077 0.000 0.890 299 L HN 0.158 nan 8.230 nan 0.000 0.431 300 K N -1.055 119.310 120.400 -0.058 0.000 2.034 300 K HA -0.264 4.056 4.320 0.000 0.000 0.214 300 K C 2.027 178.602 176.600 -0.040 0.000 1.051 300 K CA 2.589 58.848 56.287 -0.046 0.000 0.931 300 K CB -0.477 32.005 32.500 -0.030 0.000 0.715 300 K HN 0.691 nan 8.250 nan 0.000 0.446 301 T N -0.548 113.984 114.554 -0.037 0.000 2.788 301 T HA -0.125 4.225 4.350 0.000 0.000 0.268 301 T C 2.015 176.691 174.700 -0.040 0.000 1.044 301 T CA 1.317 63.398 62.100 -0.033 0.000 1.139 301 T CB -0.381 68.469 68.868 -0.030 0.000 0.867 301 T HN 0.207 nan 8.240 nan 0.000 0.454 302 L N 0.211 121.402 121.223 -0.054 0.000 2.027 302 L HA 0.060 4.400 4.340 0.000 0.000 0.206 302 L C 2.849 179.686 176.870 -0.055 0.000 1.074 302 L CA 1.127 55.929 54.840 -0.064 0.000 0.745 302 L CB -0.602 41.404 42.059 -0.089 0.000 0.898 302 L HN 0.246 nan 8.230 nan 0.000 0.433 303 L N -0.771 120.415 121.223 -0.061 0.000 2.046 303 L HA -0.254 4.086 4.340 0.000 0.000 0.208 303 L C 2.716 179.580 176.870 -0.010 0.000 1.077 303 L CA 1.391 56.209 54.840 -0.036 0.000 0.747 303 L CB -0.537 41.487 42.059 -0.058 0.000 0.896 303 L HN 0.335 nan 8.230 nan 0.000 0.432 304 Q N -0.584 119.206 119.800 -0.016 0.000 2.084 304 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 304 Q C 2.260 178.255 176.000 -0.008 0.000 0.978 304 Q CA 1.453 57.252 55.803 -0.007 0.000 0.844 304 Q CB -0.165 28.567 28.738 -0.010 0.000 0.898 304 Q HN 0.492 nan 8.270 nan 0.000 0.426 305 Q N 0.532 120.322 119.800 -0.017 0.000 2.135 305 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 305 Q C 1.591 177.581 176.000 -0.016 0.000 0.981 305 Q CA 1.029 56.820 55.803 -0.020 0.000 0.856 305 Q CB 0.072 28.792 28.738 -0.030 0.000 0.902 305 Q HN 0.385 nan 8.270 nan 0.000 0.425 306 L N 0.108 121.326 121.223 -0.009 0.000 2.591 306 L HA 0.089 4.429 4.340 0.000 0.000 0.228 306 L C 0.028 176.912 176.870 0.022 0.000 1.133 306 L CA 0.125 54.967 54.840 0.003 0.000 0.880 306 L CB 0.084 42.149 42.059 0.010 0.000 1.033 306 L HN 0.133 nan 8.230 nan 0.000 0.450 307 K N -0.443 119.969 120.400 0.019 0.000 3.096 307 K HA -0.205 4.115 4.320 0.000 0.000 0.266 307 K C 0.506 177.136 176.600 0.050 0.000 1.043 307 K CA 0.011 56.316 56.287 0.029 0.000 0.758 307 K CB -1.138 31.378 32.500 0.026 0.000 1.260 307 K HN 0.102 nan 8.250 nan 0.000 0.481 308 L N -0.886 120.371 121.223 0.057 0.000 2.513 308 L HA 0.121 4.461 4.340 0.000 0.000 0.222 308 L C 1.128 178.046 176.870 0.081 0.000 1.096 308 L CA 0.878 55.773 54.840 0.091 0.000 0.857 308 L CB 0.116 42.256 42.059 0.135 0.000 1.026 308 L HN 0.681 nan 8.230 nan 0.000 0.469 309 C N 0.000 119.330 119.300 0.050 0.000 2.653 309 C HA 0.000 4.460 4.460 0.000 0.000 0.325 309 C CA 0.000 59.041 59.018 0.039 0.000 1.963 309 C CB 0.000 27.756 27.740 0.028 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568