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 2r6g_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASVQLQNVTK AWGEVVVSKD INLDIHEGEF VVFVGPSGCG KSTLLRMIAG DATA SEQUENCE LETITSGDLF IGEKRMNDTP PAERGVGMVF QSYALYPHLS VAENMSFGLK DATA SEQUENCE LAGAKKEVIN QRVNQVAEVL QLAHLLDRKP KALSGGQRQR VAIGRTLVAE DATA SEQUENCE PSVFLLDQPL SNLDAALRVQ MRIEISRLHK RLGRTMIYVT HDQVEAMTLA DATA SEQUENCE DKIVVLDAGR VAQVGKPLEL YHYPADRFVA GFIGSPKMNF LPVKVTATAI DATA SEQUENCE DQVQVELPMP NRQQVWLPVE SRDVQVGANM SLGIRPEHLL PSDIADVILE DATA SEQUENCE GEVQVVEQLG NETQIHIQIP SIRQNLVYRQ NDVVLVEEGA TFAIGLPPER DATA SEQUENCE CHLFREDGTA CRRLHKEPGV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.064 52.037 0.045 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 S N 0.249 115.985 115.700 0.059 0.000 2.560 3 S HA 0.478 4.941 4.470 -0.011 0.000 0.284 3 S C 0.020 174.651 174.600 0.051 0.000 1.327 3 S CA 0.363 58.597 58.200 0.057 0.000 1.055 3 S CB 1.421 64.659 63.200 0.063 0.000 0.868 3 S HN 1.595 nan 8.310 nan 0.000 0.506 4 V N 4.804 124.741 119.914 0.038 0.000 2.531 4 V HA 0.611 4.725 4.120 -0.011 0.000 0.301 4 V C -0.892 175.232 176.094 0.049 0.000 1.034 4 V CA -0.463 61.869 62.300 0.054 0.000 0.865 4 V CB 1.450 33.299 31.823 0.044 0.000 0.995 4 V HN 1.128 nan 8.190 nan 0.000 0.424 5 Q N 5.760 125.619 119.800 0.098 0.000 2.397 5 Q HA 0.770 5.104 4.340 -0.011 0.000 0.275 5 Q C -2.068 174.028 176.000 0.159 0.000 1.090 5 Q CA -1.066 54.796 55.803 0.099 0.000 0.809 5 Q CB 2.920 31.695 28.738 0.062 0.000 1.362 5 Q HN 0.573 nan 8.270 nan 0.000 0.431 6 L N 1.459 122.751 121.223 0.115 0.000 2.381 6 L HA 0.393 4.726 4.340 -0.011 0.000 0.274 6 L C -0.616 176.310 176.870 0.094 0.000 0.988 6 L CA -0.238 54.659 54.840 0.094 0.000 0.824 6 L CB 2.211 44.301 42.059 0.051 0.000 1.263 6 L HN 0.602 nan 8.230 nan 0.000 0.410 7 Q N 3.688 123.554 119.800 0.109 0.000 2.357 7 Q HA 0.335 4.668 4.340 -0.011 0.000 0.266 7 Q C -0.496 175.531 176.000 0.045 0.000 1.021 7 Q CA -0.548 55.315 55.803 0.100 0.000 0.784 7 Q CB 1.286 30.137 28.738 0.187 0.000 1.243 7 Q HN 0.550 nan 8.270 nan 0.000 0.465 8 N N 0.552 119.265 118.700 0.022 0.000 2.708 8 N HA -0.164 4.569 4.740 -0.011 0.000 0.251 8 N C -0.649 174.850 175.510 -0.018 0.000 1.017 8 N CA 0.527 53.577 53.050 -0.000 0.000 0.742 8 N CB -1.162 37.327 38.487 0.003 0.000 0.943 8 N HN 0.266 nan 8.380 nan 0.000 0.539 9 V N 0.791 120.691 119.914 -0.024 0.000 2.508 9 V HA 0.177 4.290 4.120 -0.011 0.000 0.281 9 V C 0.960 177.020 176.094 -0.057 0.000 1.041 9 V CA 0.289 62.563 62.300 -0.043 0.000 1.016 9 V CB 1.422 33.222 31.823 -0.039 0.000 0.984 9 V HN 0.199 nan 8.190 nan 0.000 0.478 10 T N 5.287 119.798 114.554 -0.072 0.000 2.841 10 T HA 0.532 4.875 4.350 -0.011 0.000 0.285 10 T C -0.531 174.097 174.700 -0.121 0.000 0.991 10 T CA -0.779 61.271 62.100 -0.084 0.000 0.966 10 T CB 1.669 70.494 68.868 -0.072 0.000 0.962 10 T HN 0.610 nan 8.240 nan 0.000 0.438 11 K N 2.098 122.413 120.400 -0.141 0.000 2.413 11 K HA 0.784 5.097 4.320 -0.011 0.000 0.257 11 K C -1.420 175.021 176.600 -0.263 0.000 0.946 11 K CA -0.548 55.597 56.287 -0.236 0.000 0.823 11 K CB 1.295 33.654 32.500 -0.235 0.000 1.109 11 K HN 0.732 nan 8.250 nan 0.000 0.427 12 A N 4.058 126.670 122.820 -0.348 0.000 2.374 12 A HA 0.506 4.819 4.320 -0.011 0.000 0.305 12 A C -1.616 175.759 177.584 -0.349 0.000 1.053 12 A CA -0.785 51.100 52.037 -0.252 0.000 0.726 12 A CB 0.452 19.380 19.000 -0.120 0.000 1.229 12 A HN 0.814 nan 8.150 nan 0.000 0.431 13 W N 3.377 124.670 121.300 -0.012 0.000 1.611 13 W HA 0.473 5.126 4.660 -0.012 0.000 0.395 13 W C 1.268 177.781 176.519 -0.010 0.000 0.698 13 W CA 0.901 58.240 57.345 -0.010 0.000 1.845 13 W CB 0.466 29.921 29.460 -0.008 0.000 1.818 13 W HN 1.472 nan 8.180 nan 0.000 0.270 14 G N 1.052 109.918 108.800 0.110 0.000 3.274 14 G HA2 -0.490 3.463 3.960 -0.011 0.000 0.313 14 G HA3 -0.490 3.463 3.960 -0.011 0.000 0.313 14 G C 1.143 176.074 174.900 0.052 0.000 1.295 14 G CA 1.029 46.171 45.100 0.070 0.000 1.004 14 G HN 0.413 nan 8.290 nan 0.000 0.614 15 E N -0.106 120.134 120.200 0.067 0.000 2.216 15 E HA 0.302 4.646 4.350 -0.011 0.000 0.192 15 E C 0.958 177.592 176.600 0.056 0.000 0.973 15 E CA 0.452 56.879 56.400 0.046 0.000 0.851 15 E CB 0.192 29.914 29.700 0.037 0.000 0.804 15 E HN 0.337 nan 8.360 nan 0.000 0.477 16 V N 2.638 122.612 119.914 0.101 0.000 2.415 16 V HA 0.060 4.174 4.120 -0.011 0.000 0.267 16 V C -0.228 175.943 176.094 0.129 0.000 1.042 16 V CA -0.108 62.264 62.300 0.119 0.000 1.000 16 V CB 1.062 32.978 31.823 0.156 0.000 1.015 16 V HN -0.002 nan 8.190 nan 0.000 0.478 17 V N 6.135 126.086 119.914 0.062 0.000 2.318 17 V HA 0.212 4.325 4.120 -0.011 0.000 0.271 17 V C 0.544 176.658 176.094 0.033 0.000 1.030 17 V CA -0.013 62.301 62.300 0.023 0.000 0.844 17 V CB 1.502 33.317 31.823 -0.012 0.000 1.015 17 V HN 0.630 nan 8.190 nan 0.000 0.460 18 V N 4.048 123.997 119.914 0.059 0.000 3.376 18 V HA 0.368 4.482 4.120 -0.011 0.000 0.313 18 V C 0.542 176.642 176.094 0.010 0.000 1.393 18 V CA 0.632 62.968 62.300 0.060 0.000 1.125 18 V CB 0.568 32.479 31.823 0.147 0.000 1.037 18 V HN 0.849 nan 8.190 nan 0.000 0.440 19 S N 0.993 116.676 115.700 -0.027 0.000 2.609 19 S HA 0.411 4.875 4.470 -0.011 0.000 0.250 19 S C -0.905 173.658 174.600 -0.062 0.000 1.112 19 S CA -0.648 57.521 58.200 -0.052 0.000 1.102 19 S CB 1.453 64.619 63.200 -0.056 0.000 1.124 19 S HN 0.329 nan 8.310 nan 0.000 0.460 20 K N 2.943 123.306 120.400 -0.061 0.000 2.213 20 K HA 0.350 4.664 4.320 -0.011 0.000 0.270 20 K C -0.630 175.937 176.600 -0.054 0.000 1.002 20 K CA -0.613 55.640 56.287 -0.057 0.000 0.868 20 K CB 0.328 32.796 32.500 -0.054 0.000 1.093 20 K HN 0.627 nan 8.250 nan 0.000 0.454 21 D N 3.343 123.714 120.400 -0.047 0.000 6.610 21 D HA -0.251 4.382 4.640 -0.011 0.000 0.176 21 D C 0.032 176.310 176.300 -0.037 0.000 1.245 21 D CA 0.923 54.900 54.000 -0.038 0.000 0.811 21 D CB -1.360 39.423 40.800 -0.028 0.000 1.423 21 D HN 0.511 nan 8.370 nan 0.000 0.787 22 I N -2.807 117.737 120.570 -0.043 0.000 2.472 22 I HA 0.417 4.581 4.170 -0.011 0.000 0.290 22 I C -0.224 175.879 176.117 -0.024 0.000 1.016 22 I CA -0.540 60.732 61.300 -0.046 0.000 1.348 22 I CB 1.158 39.114 38.000 -0.073 0.000 1.417 22 I HN 0.005 nan 8.210 nan 0.000 0.521 23 N N 7.128 125.818 118.700 -0.017 0.000 2.448 23 N HA 0.582 5.315 4.740 -0.011 0.000 0.279 23 N C -1.333 174.182 175.510 0.008 0.000 1.025 23 N CA -0.353 52.700 53.050 0.005 0.000 0.898 23 N CB 2.292 40.786 38.487 0.011 0.000 1.303 23 N HN 0.588 nan 8.380 nan 0.000 0.495 24 L N 0.889 122.126 121.223 0.023 0.000 2.388 24 L HA 0.439 4.773 4.340 -0.011 0.000 0.264 24 L C -0.751 176.131 176.870 0.020 0.000 0.998 24 L CA -0.714 54.147 54.840 0.035 0.000 0.817 24 L CB 2.458 44.557 42.059 0.066 0.000 1.338 24 L HN 0.316 nan 8.230 nan 0.000 0.414 25 D N 2.310 122.703 120.400 -0.013 0.000 2.400 25 D HA 0.426 5.059 4.640 -0.011 0.000 0.272 25 D C -0.911 175.237 176.300 -0.254 0.000 1.220 25 D CA -0.107 53.814 54.000 -0.131 0.000 0.897 25 D CB 0.712 41.440 40.800 -0.121 0.000 1.134 25 D HN 0.221 nan 8.370 nan 0.000 0.507 26 I N 3.150 123.621 120.570 -0.165 0.000 2.297 26 I HA 0.258 4.422 4.170 -0.011 0.000 0.291 26 I C 0.477 176.505 176.117 -0.148 0.000 1.033 26 I CA -0.531 60.708 61.300 -0.101 0.000 1.253 26 I CB 0.655 38.668 38.000 0.021 0.000 1.396 26 I HN 0.306 nan 8.210 nan 0.000 0.476 27 H N 3.094 122.208 119.070 0.074 0.000 2.544 27 H HA 0.201 4.750 4.556 -0.012 0.000 0.365 27 H C 0.045 175.412 175.328 0.065 0.000 1.268 27 H CA -0.600 55.486 56.048 0.062 0.000 1.400 27 H CB 0.563 30.360 29.762 0.058 0.000 1.538 27 H HN 0.471 nan 8.280 nan 0.000 0.597 28 E N 0.457 120.775 120.200 0.196 0.000 2.415 28 E HA 0.126 4.469 4.350 -0.011 0.000 0.263 28 E C 0.949 177.625 176.600 0.126 0.000 0.995 28 E CA 1.000 57.475 56.400 0.124 0.000 0.915 28 E CB -0.150 29.605 29.700 0.091 0.000 0.951 28 E HN 0.803 nan 8.360 nan 0.000 0.449 29 G N 3.498 112.367 108.800 0.116 0.000 2.162 29 G HA2 -0.327 3.627 3.960 -0.011 0.000 0.260 29 G HA3 -0.327 3.627 3.960 -0.011 0.000 0.260 29 G C 0.058 175.125 174.900 0.278 0.000 0.976 29 G CA 0.427 45.602 45.100 0.124 0.000 0.655 29 G HN 0.569 nan 8.290 nan 0.000 0.533 30 E N -0.860 119.485 120.200 0.241 0.000 2.366 30 E HA 0.467 4.810 4.350 -0.011 0.000 0.266 30 E C -0.749 175.972 176.600 0.202 0.000 1.051 30 E CA -0.710 55.838 56.400 0.246 0.000 0.884 30 E CB 0.661 30.477 29.700 0.195 0.000 1.006 30 E HN 0.109 nan 8.360 nan 0.000 0.417 31 F N 3.413 123.331 119.950 -0.053 0.000 2.293 31 F HA 0.223 4.744 4.527 -0.010 0.000 0.370 31 F C -0.823 174.913 175.800 -0.106 0.000 1.090 31 F CA -0.673 57.181 58.000 -0.245 0.000 1.133 31 F CB 0.517 39.158 39.000 -0.598 0.000 1.360 31 F HN 0.057 nan 8.300 nan 0.000 0.489 32 V N 6.517 126.497 119.914 0.110 0.000 2.394 32 V HA 0.439 4.553 4.120 -0.011 0.000 0.282 32 V C -0.367 175.795 176.094 0.114 0.000 1.031 32 V CA -0.786 61.596 62.300 0.137 0.000 0.881 32 V CB 1.468 33.350 31.823 0.098 0.000 0.982 32 V HN 0.485 nan 8.190 nan 0.000 0.451 33 V N 2.864 122.919 119.914 0.234 0.000 2.483 33 V HA 0.638 4.752 4.120 -0.011 0.000 0.295 33 V C -0.694 175.637 176.094 0.395 0.000 1.035 33 V CA -0.607 61.856 62.300 0.272 0.000 0.896 33 V CB 1.502 33.526 31.823 0.334 0.000 0.986 33 V HN 0.602 nan 8.190 nan 0.000 0.447 34 F N 4.342 124.378 119.950 0.142 0.000 2.410 34 F HA 0.701 5.219 4.527 -0.016 0.000 0.349 34 F C 0.350 176.201 175.800 0.085 0.000 1.117 34 F CA -1.007 57.046 58.000 0.088 0.000 1.104 34 F CB 2.120 41.142 39.000 0.038 0.000 1.122 34 F HN 0.702 nan 8.300 nan 0.000 0.483 35 V N 0.832 120.924 119.914 0.297 0.000 2.960 35 V HA 1.090 5.203 4.120 -0.011 0.000 0.315 35 V C -0.379 175.828 176.094 0.188 0.000 1.087 35 V CA -0.711 61.758 62.300 0.282 0.000 0.982 35 V CB 1.420 33.480 31.823 0.394 0.000 1.039 35 V HN 0.963 nan 8.190 nan 0.000 0.437 36 G N 1.629 110.567 108.800 0.230 0.000 2.361 36 G HA2 0.524 4.477 3.960 -0.011 0.000 0.299 36 G HA3 0.524 4.477 3.960 -0.011 0.000 0.299 36 G C -3.650 171.362 174.900 0.186 0.000 1.544 36 G CA -0.701 44.317 45.100 -0.136 0.000 0.860 36 G HN 0.711 nan 8.290 nan 0.000 0.610 37 P HA 0.300 nan 4.420 nan 0.000 0.269 37 P C 0.445 177.909 177.300 0.274 0.000 1.215 37 P CA -0.115 63.164 63.100 0.299 0.000 0.780 37 P CB 0.940 32.760 31.700 0.199 0.000 0.898 38 S N 1.659 117.500 115.700 0.235 0.000 2.555 38 S HA 0.287 4.750 4.470 -0.011 0.000 0.293 38 S C 1.365 176.031 174.600 0.110 0.000 1.248 38 S CA 1.157 59.455 58.200 0.163 0.000 1.096 38 S CB -1.714 61.514 63.200 0.046 0.000 0.881 38 S HN 0.852 nan 8.310 nan 0.000 0.498 39 G N 2.960 111.821 108.800 0.102 0.000 2.201 39 G HA2 -0.305 3.648 3.960 -0.011 0.000 0.212 39 G HA3 -0.305 3.648 3.960 -0.011 0.000 0.212 39 G C 1.208 176.135 174.900 0.046 0.000 0.994 39 G CA 0.306 45.442 45.100 0.060 0.000 0.644 39 G HN 1.493 nan 8.290 nan 0.000 0.508 40 C N 0.163 119.491 119.300 0.046 0.000 2.432 40 C HA 0.518 4.971 4.460 -0.011 0.000 0.280 40 C C 2.173 177.161 174.990 -0.003 0.000 1.353 40 C CA 1.176 60.193 59.018 -0.002 0.000 1.766 40 C CB -0.827 26.895 27.740 -0.031 0.000 1.924 40 C HN 2.436 nan 8.230 nan 0.000 0.509 41 G N 0.454 109.272 108.800 0.030 0.000 2.247 41 G HA2 -0.121 3.833 3.960 -0.011 0.000 0.111 41 G HA3 -0.121 3.833 3.960 -0.011 0.000 0.111 41 G C 0.501 175.423 174.900 0.037 0.000 1.045 41 G CA 0.189 45.315 45.100 0.043 0.000 0.715 41 G HN 0.559 nan 8.290 nan 0.000 0.485 42 K N 0.277 120.710 120.400 0.054 0.000 2.007 42 K HA 0.018 4.331 4.320 -0.011 0.000 0.206 42 K C 2.601 179.280 176.600 0.131 0.000 1.047 42 K CA 1.566 57.913 56.287 0.100 0.000 0.937 42 K CB -0.195 32.368 32.500 0.104 0.000 0.718 42 K HN 0.269 nan 8.250 nan 0.000 0.438 43 S N 0.747 116.501 115.700 0.090 0.000 2.368 43 S HA -0.134 4.330 4.470 -0.011 0.000 0.225 43 S C 2.033 176.687 174.600 0.090 0.000 1.030 43 S CA 1.747 59.991 58.200 0.073 0.000 0.999 43 S CB -0.431 62.806 63.200 0.063 0.000 0.844 43 S HN 0.341 nan 8.310 nan 0.000 0.459 44 T N 3.336 117.956 114.554 0.110 0.000 2.684 44 T HA -0.049 4.294 4.350 -0.011 0.000 0.267 44 T C 1.765 176.516 174.700 0.086 0.000 1.036 44 T CA 1.132 63.306 62.100 0.124 0.000 1.148 44 T CB -0.590 68.368 68.868 0.149 0.000 0.863 44 T HN 0.248 nan 8.240 nan 0.000 0.436 45 L N 0.080 121.355 121.223 0.088 0.000 1.990 45 L HA -0.155 4.178 4.340 -0.011 0.000 0.213 45 L C 2.559 179.501 176.870 0.121 0.000 1.072 45 L CA 1.214 56.117 54.840 0.105 0.000 0.755 45 L CB -0.763 41.386 42.059 0.149 0.000 0.889 45 L HN 0.219 nan 8.230 nan 0.000 0.432 46 L N -0.249 121.052 121.223 0.129 0.000 2.013 46 L HA -0.233 4.100 4.340 -0.011 0.000 0.212 46 L C 2.777 179.647 176.870 -0.001 0.000 1.073 46 L CA 1.835 56.698 54.840 0.039 0.000 0.753 46 L CB -0.660 41.389 42.059 -0.017 0.000 0.890 46 L HN 0.137 nan 8.230 nan 0.000 0.432 47 R N -1.613 118.899 120.500 0.020 0.000 2.120 47 R HA -0.121 4.213 4.340 -0.011 0.000 0.234 47 R C 2.245 178.560 176.300 0.024 0.000 1.123 47 R CA 1.331 57.447 56.100 0.027 0.000 0.975 47 R CB -0.329 30.021 30.300 0.082 0.000 0.866 47 R HN 0.367 nan 8.270 nan 0.000 0.446 48 M N 0.128 119.740 119.600 0.021 0.000 2.099 48 M HA -0.134 4.339 4.480 -0.011 0.000 0.262 48 M C 2.203 178.496 176.300 -0.012 0.000 1.067 48 M CA 1.648 56.945 55.300 -0.005 0.000 1.124 48 M CB -0.221 32.368 32.600 -0.018 0.000 1.353 48 M HN 0.094 nan 8.290 nan 0.000 0.410 49 I N 0.218 120.788 120.570 0.001 0.000 2.208 49 I HA -0.282 3.882 4.170 -0.011 0.000 0.245 49 I C 2.542 178.646 176.117 -0.022 0.000 1.097 49 I CA 1.451 62.747 61.300 -0.006 0.000 1.363 49 I CB -0.532 37.474 38.000 0.010 0.000 1.051 49 I HN 0.259 nan 8.210 nan 0.000 0.413 50 A N 0.051 122.854 122.820 -0.029 0.000 2.119 50 A HA 0.186 4.499 4.320 -0.011 0.000 0.217 50 A C 1.967 179.545 177.584 -0.010 0.000 1.153 50 A CA 1.031 53.046 52.037 -0.036 0.000 0.692 50 A CB -0.677 18.282 19.000 -0.068 0.000 0.799 50 A HN 0.623 nan 8.150 nan 0.000 0.458 51 G N -1.358 107.440 108.800 -0.004 0.000 2.132 51 G HA2 -0.234 3.720 3.960 -0.011 0.000 0.234 51 G HA3 -0.234 3.720 3.960 -0.011 0.000 0.234 51 G C 0.625 175.540 174.900 0.026 0.000 0.989 51 G CA 0.430 45.531 45.100 0.002 0.000 0.676 51 G HN 0.499 nan 8.290 nan 0.000 0.522 52 L N -1.050 120.201 121.223 0.047 0.000 2.509 52 L HA 0.425 4.758 4.340 -0.011 0.000 0.222 52 L C 1.017 177.938 176.870 0.084 0.000 1.123 52 L CA 0.558 55.448 54.840 0.082 0.000 0.856 52 L CB 0.289 42.425 42.059 0.128 0.000 0.985 52 L HN 0.222 nan 8.230 nan 0.000 0.456 53 E N 0.274 120.507 120.200 0.055 0.000 2.234 53 E HA 0.228 4.572 4.350 -0.011 0.000 0.266 53 E C -0.425 176.154 176.600 -0.036 0.000 0.877 53 E CA -0.455 55.965 56.400 0.035 0.000 0.758 53 E CB 1.513 31.250 29.700 0.060 0.000 1.170 53 E HN 0.018 nan 8.360 nan 0.000 0.415 54 T N 1.138 115.646 114.554 -0.077 0.000 2.869 54 T HA 0.432 4.775 4.350 -0.011 0.000 0.295 54 T C 0.425 175.037 174.700 -0.146 0.000 0.987 54 T CA -0.616 61.425 62.100 -0.098 0.000 1.109 54 T CB 0.258 69.073 68.868 -0.089 0.000 0.932 54 T HN 0.269 nan 8.240 nan 0.000 0.518 55 I N 3.939 124.437 120.570 -0.120 0.000 2.452 55 I HA 0.129 4.292 4.170 -0.011 0.000 0.287 55 I C 1.764 177.800 176.117 -0.134 0.000 1.079 55 I CA 0.180 61.402 61.300 -0.129 0.000 1.387 55 I CB 0.824 38.759 38.000 -0.109 0.000 1.404 55 I HN 0.841 nan 8.210 nan 0.000 0.522 56 T N 2.376 116.836 114.554 -0.157 0.000 2.812 56 T HA -0.038 4.306 4.350 -0.011 0.000 0.264 56 T C 0.731 175.370 174.700 -0.101 0.000 1.042 56 T CA 0.793 62.808 62.100 -0.142 0.000 1.140 56 T CB -0.001 68.764 68.868 -0.171 0.000 0.870 56 T HN 0.550 nan 8.240 nan 0.000 0.445 57 S N -0.682 114.962 115.700 -0.093 0.000 2.566 57 S HA 0.566 5.030 4.470 -0.011 0.000 0.273 57 S C -0.392 174.170 174.600 -0.064 0.000 1.157 57 S CA 0.171 58.329 58.200 -0.070 0.000 0.938 57 S CB 1.070 64.234 63.200 -0.059 0.000 1.087 57 S HN 0.933 nan 8.310 nan 0.000 0.474 58 G N 3.448 112.214 108.800 -0.056 0.000 2.384 58 G HA2 0.104 4.057 3.960 -0.011 0.000 0.668 58 G HA3 0.104 4.057 3.960 -0.011 0.000 0.668 58 G C -2.255 172.599 174.900 -0.077 0.000 1.280 58 G CA -0.637 44.435 45.100 -0.046 0.000 0.992 58 G HN 0.688 nan 8.290 nan 0.000 0.512 59 D N -0.318 120.036 120.400 -0.076 0.000 2.646 59 D HA 0.569 5.202 4.640 -0.011 0.000 0.245 59 D C -0.799 175.343 176.300 -0.265 0.000 1.099 59 D CA -0.348 53.524 54.000 -0.214 0.000 0.849 59 D CB 2.556 43.250 40.800 -0.178 0.000 1.448 59 D HN 0.575 nan 8.370 nan 0.000 0.489 60 L N 2.045 123.005 121.223 -0.439 0.000 2.356 60 L HA 0.560 4.893 4.340 -0.011 0.000 0.277 60 L C -1.845 174.731 176.870 -0.490 0.000 0.996 60 L CA -0.385 54.275 54.840 -0.301 0.000 0.822 60 L CB 0.947 42.910 42.059 -0.160 0.000 1.256 60 L HN 0.171 nan 8.230 nan 0.000 0.413 61 F N 5.828 125.775 119.950 -0.004 0.000 2.467 61 F HA 0.607 5.127 4.527 -0.012 0.000 0.336 61 F C -0.178 175.621 175.800 -0.002 0.000 1.123 61 F CA -0.482 57.516 58.000 -0.003 0.000 0.964 61 F CB 1.603 40.601 39.000 -0.002 0.000 1.136 61 F HN 0.240 nan 8.300 nan 0.000 0.447 62 I N 2.558 123.219 120.570 0.152 0.000 2.406 62 I HA 0.572 4.735 4.170 -0.011 0.000 0.290 62 I C 0.725 176.898 176.117 0.095 0.000 0.999 62 I CA -0.248 61.108 61.300 0.094 0.000 1.124 62 I CB 1.462 39.487 38.000 0.042 0.000 1.289 62 I HN 0.848 nan 8.210 nan 0.000 0.441 63 G N 4.936 113.783 108.800 0.078 0.000 5.426 63 G HA2 -0.314 3.639 3.960 -0.011 0.000 0.297 63 G HA3 -0.314 3.639 3.960 -0.011 0.000 0.297 63 G C 0.579 175.521 174.900 0.069 0.000 1.422 63 G CA 0.787 45.926 45.100 0.065 0.000 0.938 63 G HN 0.666 nan 8.290 nan 0.000 0.754 64 E N -0.325 119.929 120.200 0.091 0.000 2.597 64 E HA 0.115 4.458 4.350 -0.011 0.000 0.150 64 E C -0.500 176.203 176.600 0.172 0.000 0.871 64 E CA -0.132 56.311 56.400 0.073 0.000 1.364 64 E CB 0.210 29.914 29.700 0.007 0.000 1.061 64 E HN 0.408 nan 8.360 nan 0.000 0.514 65 K N 1.071 121.608 120.400 0.227 0.000 2.138 65 K HA 0.389 4.702 4.320 -0.011 0.000 0.263 65 K C -0.111 176.657 176.600 0.280 0.000 0.965 65 K CA -0.689 55.740 56.287 0.237 0.000 0.868 65 K CB 1.768 34.334 32.500 0.110 0.000 1.083 65 K HN 0.009 nan 8.250 nan 0.000 0.443 66 R N 2.529 123.135 120.500 0.178 0.000 2.401 66 R HA 0.087 4.421 4.340 -0.011 0.000 0.299 66 R C 0.451 176.659 176.300 -0.153 0.000 1.064 66 R CA 0.207 56.161 56.100 -0.244 0.000 1.000 66 R CB 0.408 30.569 30.300 -0.232 0.000 0.973 66 R HN 0.520 nan 8.270 nan 0.000 0.438 67 M N 3.165 122.639 119.600 -0.209 0.000 2.306 67 M HA 0.062 4.535 4.480 -0.011 0.000 0.292 67 M C 0.488 176.721 176.300 -0.112 0.000 1.018 67 M CA 0.093 55.326 55.300 -0.112 0.000 1.007 67 M CB 0.139 32.694 32.600 -0.075 0.000 1.510 67 M HN 0.553 nan 8.290 nan 0.000 0.537 68 N N 1.999 120.607 118.700 -0.155 0.000 2.094 68 N HA -0.163 4.570 4.740 -0.011 0.000 0.191 68 N C 0.821 176.283 175.510 -0.081 0.000 1.023 68 N CA 1.588 54.564 53.050 -0.124 0.000 0.857 68 N CB -0.069 38.331 38.487 -0.144 0.000 1.013 68 N HN 0.321 nan 8.380 nan 0.000 0.426 69 D N -0.990 119.369 120.400 -0.069 0.000 2.360 69 D HA 0.054 4.688 4.640 -0.011 0.000 0.210 69 D C -0.099 176.182 176.300 -0.031 0.000 1.047 69 D CA 0.294 54.267 54.000 -0.045 0.000 0.854 69 D CB -0.174 40.602 40.800 -0.039 0.000 0.936 69 D HN 0.087 nan 8.370 nan 0.000 0.514 70 T N 3.779 118.313 114.554 -0.034 0.000 2.870 70 T HA 0.212 4.555 4.350 -0.011 0.000 0.300 70 T C -2.264 172.429 174.700 -0.012 0.000 0.989 70 T CA -1.151 60.937 62.100 -0.020 0.000 1.139 70 T CB 1.308 70.163 68.868 -0.020 0.000 0.920 70 T HN 0.013 nan 8.240 nan 0.000 0.537 71 P HA 0.122 nan 4.420 nan 0.000 0.267 71 P C -2.099 175.207 177.300 0.011 0.000 1.200 71 P CA -1.436 61.669 63.100 0.007 0.000 0.772 71 P CB 0.173 31.879 31.700 0.011 0.000 0.855 72 P HA -0.215 nan 4.420 nan 0.000 0.216 72 P C 1.475 178.789 177.300 0.024 0.000 1.150 72 P CA 2.210 65.325 63.100 0.026 0.000 0.843 72 P CB -0.417 31.314 31.700 0.051 0.000 0.787 73 A N -0.247 122.592 122.820 0.031 0.000 1.972 73 A HA -0.185 4.128 4.320 -0.011 0.000 0.219 73 A C 1.485 179.076 177.584 0.012 0.000 1.169 73 A CA 1.420 53.474 52.037 0.028 0.000 0.635 73 A CB -0.948 18.070 19.000 0.031 0.000 0.810 73 A HN 0.256 nan 8.150 nan 0.000 0.446 74 E N -0.888 119.316 120.200 0.007 0.000 2.542 74 E HA 0.219 4.562 4.350 -0.011 0.000 0.224 74 E C 0.517 177.116 176.600 -0.002 0.000 1.110 74 E CA -0.189 56.212 56.400 0.002 0.000 1.350 74 E CB 0.330 30.031 29.700 0.003 0.000 1.302 74 E HN 0.454 nan 8.360 nan 0.000 0.435 75 R N -0.678 119.819 120.500 -0.006 0.000 2.509 75 R HA 0.141 4.474 4.340 -0.011 0.000 0.297 75 R C 0.904 177.194 176.300 -0.017 0.000 0.951 75 R CA 0.327 56.420 56.100 -0.010 0.000 1.103 75 R CB 1.101 31.392 30.300 -0.014 0.000 1.283 75 R HN 0.295 nan 8.270 nan 0.000 0.534 76 G N 1.852 110.638 108.800 -0.023 0.000 2.225 76 G HA2 -0.252 3.702 3.960 -0.011 0.000 0.267 76 G HA3 -0.252 3.702 3.960 -0.011 0.000 0.267 76 G C -0.036 174.823 174.900 -0.068 0.000 1.024 76 G CA 0.394 45.471 45.100 -0.038 0.000 0.784 76 G HN 0.135 nan 8.290 nan 0.000 0.507 77 V N 0.125 119.997 119.914 -0.070 0.000 2.417 77 V HA 0.798 4.912 4.120 -0.011 0.000 0.291 77 V C 0.842 176.859 176.094 -0.129 0.000 1.024 77 V CA 0.037 62.276 62.300 -0.101 0.000 0.861 77 V CB 1.723 33.502 31.823 -0.073 0.000 0.985 77 V HN 0.742 nan 8.190 nan 0.000 0.436 78 G N 4.171 112.843 108.800 -0.214 0.000 2.448 78 G HA2 0.727 4.680 3.960 -0.011 0.000 0.324 78 G HA3 0.727 4.680 3.960 -0.011 0.000 0.324 78 G C -1.031 173.736 174.900 -0.223 0.000 1.203 78 G CA -0.615 44.353 45.100 -0.220 0.000 0.954 78 G HN 0.602 nan 8.290 nan 0.000 0.480 79 M N 3.089 122.564 119.600 -0.208 0.000 2.224 79 M HA 0.400 4.873 4.480 -0.011 0.000 0.281 79 M C -1.296 174.832 176.300 -0.286 0.000 1.025 79 M CA -0.886 54.221 55.300 -0.322 0.000 0.954 79 M CB 2.081 34.342 32.600 -0.567 0.000 1.639 79 M HN 0.436 nan 8.290 nan 0.000 0.461 80 V N 6.620 126.452 119.914 -0.137 0.000 2.372 80 V HA 0.365 4.479 4.120 -0.011 0.000 0.261 80 V C -0.934 175.135 176.094 -0.041 0.000 1.055 80 V CA -0.034 62.272 62.300 0.011 0.000 0.930 80 V CB 0.026 31.903 31.823 0.090 0.000 1.031 80 V HN 0.742 nan 8.190 nan 0.000 0.479 81 F N 4.519 124.466 119.950 -0.004 0.000 2.506 81 F HA 0.198 4.718 4.527 -0.012 0.000 0.351 81 F C 1.573 177.316 175.800 -0.095 0.000 1.136 81 F CA 0.711 58.684 58.000 -0.045 0.000 1.298 81 F CB 0.880 39.846 39.000 -0.056 0.000 1.145 81 F HN 0.659 nan 8.300 nan 0.000 0.593 82 Q N 1.501 121.329 119.800 0.046 0.000 2.124 82 Q HA -0.146 4.187 4.340 -0.011 0.000 0.202 82 Q C 1.934 177.787 176.000 -0.246 0.000 0.977 82 Q CA 1.627 57.387 55.803 -0.073 0.000 0.850 82 Q CB 0.021 28.737 28.738 -0.037 0.000 0.901 82 Q HN 0.776 nan 8.270 nan 0.000 0.429 83 S N -1.584 114.006 115.700 -0.184 0.000 2.116 83 S HA -0.096 4.367 4.470 -0.011 0.000 0.173 83 S C 0.543 174.723 174.600 -0.700 0.000 1.419 83 S CA 1.126 59.110 58.200 -0.360 0.000 2.163 83 S CB -0.147 62.954 63.200 -0.164 0.000 0.340 83 S HN 0.579 nan 8.310 nan 0.000 0.358 84 Y N -1.136 119.159 120.300 -0.009 0.000 2.449 84 Y HA 0.498 5.039 4.550 -0.016 0.000 0.283 84 Y C 1.226 177.040 175.900 -0.144 0.000 1.079 84 Y CA -0.127 57.964 58.100 -0.016 0.000 1.099 84 Y CB -0.662 37.775 38.460 -0.038 0.000 1.354 84 Y HN 0.703 nan 8.280 nan 0.000 0.569 85 A N 1.226 123.938 122.820 -0.179 0.000 2.771 85 A HA -0.249 4.064 4.320 -0.011 0.000 0.294 85 A C 0.052 177.382 177.584 -0.423 0.000 1.500 85 A CA 0.731 52.506 52.037 -0.436 0.000 0.829 85 A CB -2.435 15.927 19.000 -1.063 0.000 0.998 85 A HN 0.378 nan 8.150 nan 0.000 0.526 86 L N -0.871 120.196 121.223 -0.260 0.000 2.426 86 L HA 0.218 4.551 4.340 -0.011 0.000 0.271 86 L C 0.654 177.330 176.870 -0.323 0.000 1.169 86 L CA -0.435 54.200 54.840 -0.342 0.000 0.836 86 L CB 0.324 42.285 42.059 -0.163 0.000 1.112 86 L HN 0.405 nan 8.230 nan 0.000 0.465 87 Y N 3.004 123.210 120.300 -0.156 0.000 2.584 87 Y HA 0.094 4.639 4.550 -0.009 0.000 0.351 87 Y C -1.436 174.371 175.900 -0.155 0.000 1.030 87 Y CA -1.855 56.138 58.100 -0.177 0.000 1.332 87 Y CB 0.009 38.233 38.460 -0.393 0.000 1.148 87 Y HN 0.496 nan 8.280 nan 0.000 0.528 88 P HA -0.201 nan 4.420 nan 0.000 0.221 88 P C 1.073 178.415 177.300 0.070 0.000 1.150 88 P CA 1.561 64.700 63.100 0.066 0.000 0.800 88 P CB 0.082 31.831 31.700 0.081 0.000 0.787 89 H N -1.682 117.399 119.070 0.017 0.000 2.547 89 H HA 0.198 4.748 4.556 -0.011 0.000 0.266 89 H C 0.305 175.641 175.328 0.014 0.000 0.988 89 H CA 0.176 56.229 56.048 0.008 0.000 1.147 89 H CB -0.632 29.127 29.762 -0.004 0.000 1.365 89 H HN 0.141 nan 8.280 nan 0.000 0.589 90 L N 1.362 122.354 121.223 -0.384 0.000 2.341 90 L HA 0.301 4.634 4.340 -0.011 0.000 0.267 90 L C 0.549 177.352 176.870 -0.112 0.000 1.009 90 L CA -1.141 53.536 54.840 -0.272 0.000 0.819 90 L CB 2.197 44.036 42.059 -0.367 0.000 1.323 90 L HN 0.143 nan 8.230 nan 0.000 0.425 91 S N 0.306 115.970 115.700 -0.060 0.000 2.626 91 S HA 0.206 4.670 4.470 -0.011 0.000 0.257 91 S C 1.136 175.719 174.600 -0.028 0.000 1.288 91 S CA -0.688 57.490 58.200 -0.036 0.000 0.980 91 S CB 1.177 64.365 63.200 -0.021 0.000 0.975 91 S HN 0.327 nan 8.310 nan 0.000 0.577 92 V N 1.612 121.505 119.914 -0.034 0.000 2.255 92 V HA -0.202 3.911 4.120 -0.011 0.000 0.247 92 V C 3.068 179.161 176.094 -0.001 0.000 1.051 92 V CA 2.476 64.757 62.300 -0.031 0.000 1.018 92 V CB -1.960 29.831 31.823 -0.053 0.000 0.641 92 V HN 1.005 nan 8.190 nan 0.000 0.445 93 A N -0.264 122.558 122.820 0.003 0.000 1.873 93 A HA -0.295 4.019 4.320 -0.011 0.000 0.218 93 A C 2.159 179.774 177.584 0.051 0.000 1.193 93 A CA 2.197 54.248 52.037 0.023 0.000 0.629 93 A CB -0.605 18.405 19.000 0.017 0.000 0.826 93 A HN 0.654 nan 8.150 nan 0.000 0.447 94 E N -0.363 119.866 120.200 0.048 0.000 2.204 94 E HA -0.126 4.217 4.350 -0.011 0.000 0.194 94 E C 1.748 178.443 176.600 0.157 0.000 0.989 94 E CA 0.730 57.181 56.400 0.086 0.000 0.824 94 E CB -0.167 29.558 29.700 0.041 0.000 0.756 94 E HN 0.587 nan 8.360 nan 0.000 0.477 95 N N 0.388 119.160 118.700 0.119 0.000 2.171 95 N HA -0.052 4.682 4.740 -0.011 0.000 0.184 95 N C 1.764 177.388 175.510 0.191 0.000 1.021 95 N CA 0.993 54.146 53.050 0.171 0.000 0.854 95 N CB 0.022 38.528 38.487 0.032 0.000 0.994 95 N HN 0.197 nan 8.380 nan 0.000 0.426 96 M N 0.261 119.934 119.600 0.121 0.000 2.419 96 M HA -0.029 4.444 4.480 -0.011 0.000 0.264 96 M C 1.742 178.119 176.300 0.130 0.000 1.082 96 M CA 0.876 56.242 55.300 0.111 0.000 1.119 96 M CB 0.121 32.762 32.600 0.068 0.000 1.398 96 M HN 0.092 nan 8.290 nan 0.000 0.453 97 S N -0.942 114.843 115.700 0.140 0.000 2.540 97 S HA 0.059 4.523 4.470 -0.011 0.000 0.218 97 S C 1.448 176.131 174.600 0.139 0.000 0.977 97 S CA -0.480 57.788 58.200 0.112 0.000 0.918 97 S CB -0.561 62.684 63.200 0.074 0.000 0.806 97 S HN 0.415 nan 8.310 nan 0.000 0.496 98 F N 3.400 123.389 119.950 0.065 0.000 2.134 98 F HA 0.106 4.627 4.527 -0.011 0.000 0.299 98 F C 2.246 178.074 175.800 0.046 0.000 1.097 98 F CA 1.370 59.399 58.000 0.049 0.000 1.264 98 F CB -0.870 38.191 39.000 0.102 0.000 1.001 98 F HN 0.311 nan 8.300 nan 0.000 0.479 99 G N 0.724 109.626 108.800 0.170 0.000 2.484 99 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.215 99 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.215 99 G C 1.374 176.250 174.900 -0.041 0.000 1.219 99 G CA 1.295 46.437 45.100 0.071 0.000 0.791 99 G HN 0.407 nan 8.290 nan 0.000 0.550 100 L N 0.757 121.972 121.223 -0.012 0.000 2.240 100 L HA 0.256 4.589 4.340 -0.011 0.000 0.211 100 L C 2.269 179.103 176.870 -0.059 0.000 1.106 100 L CA 1.877 56.700 54.840 -0.028 0.000 0.793 100 L CB -0.751 41.307 42.059 -0.001 0.000 0.927 100 L HN 0.338 nan 8.230 nan 0.000 0.446 101 K N 0.521 120.872 120.400 -0.082 0.000 2.366 101 K HA -0.024 4.289 4.320 -0.011 0.000 0.198 101 K C 0.748 177.248 176.600 -0.167 0.000 1.044 101 K CA 0.662 56.888 56.287 -0.102 0.000 0.973 101 K CB -0.283 32.169 32.500 -0.080 0.000 0.767 101 K HN 0.213 nan 8.250 nan 0.000 0.475 102 L N 2.181 123.252 121.223 -0.253 0.000 2.334 102 L HA 0.383 4.716 4.340 -0.011 0.000 0.286 102 L C -0.898 175.878 176.870 -0.157 0.000 1.108 102 L CA 0.572 55.243 54.840 -0.283 0.000 0.875 102 L CB -0.232 41.533 42.059 -0.489 0.000 1.246 102 L HN 0.491 nan 8.230 nan 0.000 0.439 103 A N 3.647 126.401 122.820 -0.110 0.000 2.302 103 A HA 0.347 4.661 4.320 -0.011 0.000 0.634 103 A C 0.899 178.450 177.584 -0.054 0.000 0.278 103 A CA 0.414 52.410 52.037 -0.069 0.000 0.218 103 A CB -1.746 17.220 19.000 -0.057 0.000 3.675 103 A HN 2.282 nan 8.150 nan 0.000 0.507 104 G N 0.466 109.242 108.800 -0.041 0.000 2.204 104 G HA2 0.296 4.250 3.960 -0.011 0.000 0.244 104 G HA3 0.296 4.250 3.960 -0.011 0.000 0.244 104 G C 0.800 175.682 174.900 -0.030 0.000 1.062 104 G CA 0.927 46.009 45.100 -0.030 0.000 0.798 104 G HN 2.679 nan 8.290 nan 0.000 0.496 105 A N 0.275 123.072 122.820 -0.037 0.000 2.981 105 A HA 0.519 4.833 4.320 -0.011 0.000 0.280 105 A C 0.870 178.442 177.584 -0.021 0.000 1.797 105 A CA 0.398 52.414 52.037 -0.035 0.000 1.456 105 A CB -0.157 18.817 19.000 -0.044 0.000 1.057 105 A HN 0.462 nan 8.150 nan 0.000 0.602 106 K N 1.828 122.219 120.400 -0.014 0.000 2.290 106 K HA 0.155 4.468 4.320 -0.011 0.000 0.250 106 K C 0.859 177.457 176.600 -0.003 0.000 1.092 106 K CA -0.317 55.966 56.287 -0.007 0.000 1.006 106 K CB 1.020 33.517 32.500 -0.004 0.000 1.549 106 K HN 0.608 nan 8.250 nan 0.000 0.436 107 K N 1.681 122.079 120.400 -0.003 0.000 2.113 107 K HA -0.273 4.040 4.320 -0.011 0.000 0.208 107 K C 1.740 178.343 176.600 0.005 0.000 1.047 107 K CA 1.754 58.041 56.287 0.001 0.000 0.928 107 K CB 0.229 32.729 32.500 0.000 0.000 0.716 107 K HN 0.389 nan 8.250 nan 0.000 0.446 108 E N 0.000 120.203 120.200 0.005 0.000 2.077 108 E HA -0.148 4.195 4.350 -0.011 0.000 0.193 108 E C 1.603 178.209 176.600 0.009 0.000 0.989 108 E CA 1.599 58.003 56.400 0.007 0.000 0.800 108 E CB 0.008 29.711 29.700 0.006 0.000 0.746 108 E HN 0.138 nan 8.360 nan 0.000 0.452 109 V N 0.496 120.415 119.914 0.009 0.000 2.407 109 V HA -0.129 3.984 4.120 -0.011 0.000 0.245 109 V C 2.385 178.488 176.094 0.016 0.000 1.041 109 V CA 1.391 63.699 62.300 0.012 0.000 1.040 109 V CB -0.439 31.391 31.823 0.011 0.000 0.671 109 V HN 0.270 nan 8.190 nan 0.000 0.455 110 I N 1.075 121.652 120.570 0.013 0.000 2.091 110 I HA -0.298 3.866 4.170 -0.011 0.000 0.239 110 I C 2.325 178.456 176.117 0.022 0.000 1.061 110 I CA 1.972 63.282 61.300 0.017 0.000 1.317 110 I CB -0.564 37.443 38.000 0.011 0.000 1.031 110 I HN 0.342 nan 8.210 nan 0.000 0.401 111 N N 0.175 118.886 118.700 0.018 0.000 2.309 111 N HA -0.189 4.544 4.740 -0.011 0.000 0.182 111 N C 1.705 177.228 175.510 0.021 0.000 1.018 111 N CA 0.809 53.870 53.050 0.020 0.000 0.876 111 N CB -0.257 38.240 38.487 0.016 0.000 0.972 111 N HN 0.452 nan 8.380 nan 0.000 0.434 112 Q N 0.762 120.574 119.800 0.020 0.000 2.020 112 Q HA -0.078 4.256 4.340 -0.011 0.000 0.198 112 Q C 1.960 177.976 176.000 0.026 0.000 0.974 112 Q CA 1.127 56.943 55.803 0.021 0.000 0.829 112 Q CB 0.127 28.876 28.738 0.019 0.000 0.894 112 Q HN 0.440 nan 8.270 nan 0.000 0.433 113 R N -0.827 119.691 120.500 0.029 0.000 2.161 113 R HA 0.022 4.356 4.340 -0.011 0.000 0.213 113 R C 1.977 178.302 176.300 0.041 0.000 1.055 113 R CA 0.913 57.035 56.100 0.036 0.000 0.996 113 R CB -0.399 29.925 30.300 0.040 0.000 0.901 113 R HN 0.068 nan 8.270 nan 0.000 0.456 114 V N 2.629 122.566 119.914 0.039 0.000 2.295 114 V HA -0.245 3.869 4.120 -0.011 0.000 0.246 114 V C 2.040 178.155 176.094 0.035 0.000 1.049 114 V CA 1.967 64.292 62.300 0.041 0.000 1.024 114 V CB -0.656 31.190 31.823 0.040 0.000 0.648 114 V HN 0.439 nan 8.190 nan 0.000 0.447 115 N N -0.494 118.224 118.700 0.030 0.000 2.166 115 N HA -0.182 4.552 4.740 -0.011 0.000 0.186 115 N C 1.949 177.477 175.510 0.030 0.000 1.019 115 N CA 1.209 54.275 53.050 0.028 0.000 0.856 115 N CB -0.153 38.349 38.487 0.025 0.000 0.993 115 N HN 0.528 nan 8.380 nan 0.000 0.426 116 Q N 0.647 120.466 119.800 0.031 0.000 2.020 116 Q HA -0.073 4.260 4.340 -0.011 0.000 0.202 116 Q C 2.239 178.261 176.000 0.037 0.000 0.982 116 Q CA 1.067 56.890 55.803 0.033 0.000 0.838 116 Q CB -0.247 28.511 28.738 0.033 0.000 0.899 116 Q HN 0.193 nan 8.270 nan 0.000 0.423 117 V N 0.966 120.905 119.914 0.043 0.000 2.358 117 V HA -0.222 3.891 4.120 -0.011 0.000 0.246 117 V C 2.371 178.490 176.094 0.043 0.000 1.047 117 V CA 1.625 63.955 62.300 0.049 0.000 1.035 117 V CB -0.999 30.861 31.823 0.062 0.000 0.658 117 V HN 0.332 nan 8.190 nan 0.000 0.452 118 A N -0.036 122.806 122.820 0.036 0.000 1.972 118 A HA -0.261 4.052 4.320 -0.011 0.000 0.219 118 A C 2.173 179.778 177.584 0.035 0.000 1.169 118 A CA 2.066 54.120 52.037 0.028 0.000 0.635 118 A CB -0.453 18.558 19.000 0.019 0.000 0.810 118 A HN 0.560 nan 8.150 nan 0.000 0.446 119 E N 0.216 120.438 120.200 0.037 0.000 2.051 119 E HA -0.146 4.197 4.350 -0.011 0.000 0.192 119 E C 1.925 178.548 176.600 0.039 0.000 0.991 119 E CA 1.968 58.392 56.400 0.039 0.000 0.799 119 E CB -0.453 29.267 29.700 0.033 0.000 0.748 119 E HN 0.560 nan 8.360 nan 0.000 0.449 120 V N -1.107 118.829 119.914 0.036 0.000 2.809 120 V HA -0.008 4.106 4.120 -0.011 0.000 0.256 120 V C 1.866 177.983 176.094 0.037 0.000 1.080 120 V CA 1.248 63.569 62.300 0.034 0.000 1.102 120 V CB -0.544 31.299 31.823 0.033 0.000 0.705 120 V HN 0.201 nan 8.190 nan 0.000 0.475 121 L N 0.108 121.355 121.223 0.040 0.000 2.628 121 L HA 0.312 4.646 4.340 -0.011 0.000 0.229 121 L C 1.151 178.047 176.870 0.043 0.000 1.137 121 L CA 0.175 55.038 54.840 0.039 0.000 0.909 121 L CB -0.577 41.503 42.059 0.035 0.000 1.137 121 L HN 0.395 nan 8.230 nan 0.000 0.470 122 Q N -0.882 118.951 119.800 0.055 0.000 2.494 122 Q HA -0.227 4.107 4.340 -0.011 0.000 0.272 122 Q C 0.485 176.561 176.000 0.126 0.000 1.145 122 Q CA 0.286 56.142 55.803 0.089 0.000 0.943 122 Q CB -1.345 27.441 28.738 0.081 0.000 1.338 122 Q HN 0.317 nan 8.270 nan 0.000 0.492 123 L N -1.329 119.929 121.223 0.058 0.000 2.728 123 L HA 0.268 4.602 4.340 -0.011 0.000 0.238 123 L C 1.947 178.790 176.870 -0.045 0.000 1.143 123 L CA 1.208 56.027 54.840 -0.035 0.000 0.937 123 L CB 0.086 42.118 42.059 -0.045 0.000 1.225 123 L HN 0.361 nan 8.230 nan 0.000 0.507 124 A N -0.061 122.801 122.820 0.070 0.000 1.908 124 A HA -0.239 4.075 4.320 -0.011 0.000 0.218 124 A C 2.167 179.794 177.584 0.072 0.000 1.181 124 A CA 2.085 54.164 52.037 0.071 0.000 0.627 124 A CB -0.705 18.351 19.000 0.094 0.000 0.818 124 A HN 0.653 nan 8.150 nan 0.000 0.445 125 H N -0.896 118.175 119.070 0.002 0.000 2.436 125 H HA 0.128 4.677 4.556 -0.012 0.000 0.294 125 H C 1.378 176.706 175.328 -0.001 0.000 1.048 125 H CA 1.194 57.242 56.048 0.001 0.000 1.353 125 H CB -0.670 29.091 29.762 -0.000 0.000 1.414 125 H HN 0.428 nan 8.280 nan 0.000 0.536 126 L N 0.937 121.823 121.223 -0.562 0.000 2.627 126 L HA 0.032 4.365 4.340 -0.011 0.000 0.232 126 L C 1.901 178.666 176.870 -0.174 0.000 1.150 126 L CA -0.247 54.361 54.840 -0.386 0.000 0.917 126 L CB -0.140 41.641 42.059 -0.464 0.000 1.104 126 L HN 0.081 nan 8.230 nan 0.000 0.445 127 L N 0.001 121.158 121.223 -0.110 0.000 2.191 127 L HA -0.190 4.144 4.340 -0.011 0.000 0.212 127 L C 1.871 178.718 176.870 -0.038 0.000 1.103 127 L CA 1.746 56.552 54.840 -0.057 0.000 0.769 127 L CB -0.396 41.648 42.059 -0.024 0.000 0.908 127 L HN 0.323 nan 8.230 nan 0.000 0.438 128 D N -1.333 119.046 120.400 -0.036 0.000 2.333 128 D HA -0.001 4.633 4.640 -0.011 0.000 0.208 128 D C 0.653 176.935 176.300 -0.029 0.000 0.984 128 D CA 0.068 54.055 54.000 -0.022 0.000 0.873 128 D CB 0.210 41.003 40.800 -0.011 0.000 0.935 128 D HN 0.224 nan 8.370 nan 0.000 0.521 129 R N 2.373 122.846 120.500 -0.045 0.000 2.679 129 R HA 0.094 4.428 4.340 -0.011 0.000 0.268 129 R C 0.926 177.200 176.300 -0.044 0.000 1.044 129 R CA 0.158 56.231 56.100 -0.045 0.000 1.105 129 R CB 0.691 30.952 30.300 -0.065 0.000 0.989 129 R HN 0.180 nan 8.270 nan 0.000 0.447 130 K N 2.221 122.600 120.400 -0.036 0.000 2.095 130 K HA 0.307 4.620 4.320 -0.011 0.000 0.252 130 K C -2.108 174.467 176.600 -0.042 0.000 0.977 130 K CA -1.861 54.404 56.287 -0.037 0.000 0.900 130 K CB 0.952 33.439 32.500 -0.021 0.000 1.060 130 K HN 0.031 nan 8.250 nan 0.000 0.449 131 P HA -0.281 nan 4.420 nan 0.000 0.216 131 P C 0.809 178.085 177.300 -0.041 0.000 1.154 131 P CA 1.957 65.023 63.100 -0.056 0.000 0.865 131 P CB 0.008 31.678 31.700 -0.050 0.000 0.789 132 K N -0.717 119.670 120.400 -0.022 0.000 2.283 132 K HA 0.047 4.360 4.320 -0.011 0.000 0.202 132 K C 1.573 178.164 176.600 -0.015 0.000 1.048 132 K CA 1.454 57.733 56.287 -0.013 0.000 0.948 132 K CB -0.614 31.884 32.500 -0.002 0.000 0.742 132 K HN -0.016 nan 8.250 nan 0.000 0.458 133 A N 1.328 124.135 122.820 -0.021 0.000 2.370 133 A HA 0.323 4.636 4.320 -0.011 0.000 0.238 133 A C 0.251 177.817 177.584 -0.031 0.000 1.289 133 A CA -0.421 51.603 52.037 -0.021 0.000 0.885 133 A CB -0.164 18.825 19.000 -0.018 0.000 0.961 133 A HN 0.191 nan 8.150 nan 0.000 0.499 134 L N -0.498 120.699 121.223 -0.043 0.000 2.286 134 L HA 0.493 4.826 4.340 -0.011 0.000 0.265 134 L C 0.694 177.534 176.870 -0.051 0.000 1.012 134 L CA -0.843 53.962 54.840 -0.058 0.000 0.818 134 L CB 2.029 44.035 42.059 -0.089 0.000 1.337 134 L HN 0.258 nan 8.230 nan 0.000 0.438 135 S N -0.911 114.756 115.700 -0.055 0.000 2.646 135 S HA 0.306 4.769 4.470 -0.011 0.000 0.276 135 S C 1.035 175.587 174.600 -0.081 0.000 1.222 135 S CA -0.129 58.045 58.200 -0.044 0.000 1.014 135 S CB 1.463 64.650 63.200 -0.023 0.000 0.991 135 S HN 0.786 nan 8.310 nan 0.000 0.533 136 G N 1.030 109.802 108.800 -0.047 0.000 2.469 136 G HA2 -0.059 3.895 3.960 -0.011 0.000 0.220 136 G HA3 -0.059 3.895 3.960 -0.011 0.000 0.220 136 G C 1.245 176.066 174.900 -0.132 0.000 1.136 136 G CA 0.694 45.763 45.100 -0.052 0.000 0.759 136 G HN 1.021 nan 8.290 nan 0.000 0.562 137 G N -0.185 108.575 108.800 -0.066 0.000 2.403 137 G HA2 -0.075 3.878 3.960 -0.011 0.000 0.216 137 G HA3 -0.075 3.878 3.960 -0.011 0.000 0.216 137 G C 1.772 176.607 174.900 -0.108 0.000 1.154 137 G CA 0.884 45.949 45.100 -0.058 0.000 0.784 137 G HN 0.506 nan 8.290 nan 0.000 0.538 138 Q N -0.098 119.634 119.800 -0.112 0.000 2.079 138 Q HA 0.002 4.335 4.340 -0.011 0.000 0.200 138 Q C 2.774 178.659 176.000 -0.192 0.000 0.974 138 Q CA 0.838 56.571 55.803 -0.117 0.000 0.840 138 Q CB -0.092 28.590 28.738 -0.093 0.000 0.898 138 Q HN 0.370 nan 8.270 nan 0.000 0.430 139 R N 0.315 120.634 120.500 -0.302 0.000 2.120 139 R HA -0.175 4.159 4.340 -0.011 0.000 0.234 139 R C 2.240 178.167 176.300 -0.622 0.000 1.123 139 R CA 1.271 57.101 56.100 -0.450 0.000 0.975 139 R CB -0.125 29.835 30.300 -0.567 0.000 0.866 139 R HN 0.312 nan 8.270 nan 0.000 0.446 140 Q N 0.748 120.142 119.800 -0.678 0.000 2.050 140 Q HA -0.159 4.175 4.340 -0.011 0.000 0.202 140 Q C 1.884 177.835 176.000 -0.083 0.000 0.980 140 Q CA 1.549 57.150 55.803 -0.336 0.000 0.840 140 Q CB 0.144 28.848 28.738 -0.056 0.000 0.898 140 Q HN 0.165 nan 8.270 nan 0.000 0.424 141 R N -0.895 119.556 120.500 -0.081 0.000 2.148 141 R HA -0.058 4.276 4.340 -0.011 0.000 0.227 141 R C 2.131 178.419 176.300 -0.020 0.000 1.103 141 R CA 0.949 57.037 56.100 -0.019 0.000 0.983 141 R CB 0.011 30.303 30.300 -0.014 0.000 0.874 141 R HN 0.138 nan 8.270 nan 0.000 0.451 142 V N 0.389 120.262 119.914 -0.068 0.000 2.379 142 V HA -0.183 3.930 4.120 -0.011 0.000 0.245 142 V C 2.282 178.367 176.094 -0.015 0.000 1.044 142 V CA 1.895 64.164 62.300 -0.052 0.000 1.036 142 V CB -0.582 31.184 31.823 -0.094 0.000 0.664 142 V HN 0.399 nan 8.190 nan 0.000 0.453 143 A N 0.231 123.048 122.820 -0.005 0.000 1.902 143 A HA -0.157 4.157 4.320 -0.011 0.000 0.217 143 A C 2.150 179.796 177.584 0.102 0.000 1.181 143 A CA 1.896 53.978 52.037 0.076 0.000 0.623 143 A CB -0.511 18.604 19.000 0.193 0.000 0.818 143 A HN 0.526 nan 8.150 nan 0.000 0.443 144 I N -0.276 120.354 120.570 0.100 0.000 2.202 144 I HA -0.157 4.006 4.170 -0.011 0.000 0.242 144 I C 2.743 178.933 176.117 0.123 0.000 1.091 144 I CA 1.096 62.471 61.300 0.124 0.000 1.368 144 I CB -0.873 37.198 38.000 0.118 0.000 1.058 144 I HN 0.351 nan 8.210 nan 0.000 0.410 145 G N 0.845 109.697 108.800 0.086 0.000 2.469 145 G HA2 -0.304 3.649 3.960 -0.011 0.000 0.219 145 G HA3 -0.304 3.649 3.960 -0.011 0.000 0.219 145 G C 1.817 176.772 174.900 0.091 0.000 1.150 145 G CA 0.745 45.893 45.100 0.081 0.000 0.763 145 G HN 0.263 nan 8.290 nan 0.000 0.561 146 R N -0.167 120.383 120.500 0.083 0.000 2.103 146 R HA -0.106 4.227 4.340 -0.011 0.000 0.242 146 R C 2.527 178.887 176.300 0.101 0.000 1.142 146 R CA 1.986 58.142 56.100 0.094 0.000 0.960 146 R CB -0.477 29.868 30.300 0.075 0.000 0.858 146 R HN 0.401 nan 8.270 nan 0.000 0.439 147 T N 1.052 115.668 114.554 0.103 0.000 2.937 147 T HA 0.037 4.381 4.350 -0.011 0.000 0.260 147 T C 1.818 176.597 174.700 0.132 0.000 1.051 147 T CA 0.632 62.771 62.100 0.066 0.000 1.141 147 T CB 0.007 68.914 68.868 0.065 0.000 0.879 147 T HN 0.164 nan 8.240 nan 0.000 0.459 148 L N 0.994 122.361 121.223 0.239 0.000 2.201 148 L HA -0.039 4.295 4.340 -0.011 0.000 0.212 148 L C 2.508 179.489 176.870 0.185 0.000 1.105 148 L CA 0.703 55.716 54.840 0.288 0.000 0.775 148 L CB -0.615 41.567 42.059 0.205 0.000 0.913 148 L HN 0.155 nan 8.230 nan 0.000 0.440 149 V N -0.133 119.856 119.914 0.125 0.000 2.453 149 V HA -0.162 3.951 4.120 -0.011 0.000 0.247 149 V C 2.684 178.822 176.094 0.074 0.000 1.048 149 V CA 1.546 63.902 62.300 0.092 0.000 1.049 149 V CB -0.564 31.307 31.823 0.081 0.000 0.672 149 V HN 0.442 nan 8.190 nan 0.000 0.457 150 A N -1.004 121.851 122.820 0.058 0.000 1.930 150 A HA -0.131 4.182 4.320 -0.011 0.000 0.217 150 A C 1.083 178.665 177.584 -0.003 0.000 1.175 150 A CA 0.789 52.835 52.037 0.016 0.000 0.627 150 A CB -0.339 18.653 19.000 -0.014 0.000 0.815 150 A HN 0.620 nan 8.150 nan 0.000 0.443 151 E N -0.298 119.914 120.200 0.020 0.000 2.273 151 E HA -0.138 4.206 4.350 -0.011 0.000 0.177 151 E C -2.243 174.313 176.600 -0.073 0.000 1.511 151 E CA 0.246 56.689 56.400 0.073 0.000 0.675 151 E CB -1.237 28.549 29.700 0.143 0.000 1.094 151 E HN 0.603 nan 8.360 nan 0.000 0.348 152 P HA 0.103 nan 4.420 nan 0.000 0.276 152 P C 0.420 177.626 177.300 -0.156 0.000 1.261 152 P CA -0.360 62.578 63.100 -0.270 0.000 0.800 152 P CB 1.029 32.490 31.700 -0.398 0.000 1.066 153 S N -0.870 114.785 115.700 -0.076 0.000 2.383 153 S HA 0.014 4.477 4.470 -0.011 0.000 0.227 153 S C 0.901 175.514 174.600 0.022 0.000 1.026 153 S CA 0.663 58.862 58.200 -0.001 0.000 0.981 153 S CB -0.154 63.046 63.200 0.000 0.000 0.818 153 S HN 0.308 nan 8.310 nan 0.000 0.472 154 V N 1.916 121.804 119.914 -0.045 0.000 2.487 154 V HA 0.436 4.549 4.120 -0.011 0.000 0.298 154 V C -1.111 174.926 176.094 -0.095 0.000 1.028 154 V CA -0.705 61.586 62.300 -0.015 0.000 0.860 154 V CB 1.280 33.087 31.823 -0.026 0.000 0.991 154 V HN 0.210 nan 8.190 nan 0.000 0.427 155 F N 5.168 125.066 119.950 -0.085 0.000 2.391 155 F HA 0.555 5.076 4.527 -0.010 0.000 0.359 155 F C 0.121 175.835 175.800 -0.143 0.000 1.122 155 F CA -0.350 57.590 58.000 -0.101 0.000 1.120 155 F CB 1.211 40.146 39.000 -0.108 0.000 1.142 155 F HN 0.211 nan 8.300 nan 0.000 0.483 156 L N 6.136 127.348 121.223 -0.019 0.000 2.287 156 L HA 0.495 4.828 4.340 -0.011 0.000 0.287 156 L C -1.121 175.703 176.870 -0.076 0.000 1.022 156 L CA -0.858 53.927 54.840 -0.092 0.000 0.814 156 L CB 1.337 43.301 42.059 -0.159 0.000 1.217 156 L HN 0.425 nan 8.230 nan 0.000 0.420 157 L N 3.318 124.481 121.223 -0.100 0.000 2.345 157 L HA 0.382 4.716 4.340 -0.011 0.000 0.274 157 L C -0.384 176.329 176.870 -0.261 0.000 0.999 157 L CA -0.118 54.641 54.840 -0.135 0.000 0.849 157 L CB 1.565 43.580 42.059 -0.073 0.000 1.220 157 L HN 0.373 nan 8.230 nan 0.000 0.422 158 D N 4.157 124.439 120.400 -0.196 0.000 2.428 158 D HA 0.179 4.812 4.640 -0.011 0.000 0.221 158 D C -0.069 176.136 176.300 -0.157 0.000 1.123 158 D CA -0.031 53.865 54.000 -0.173 0.000 0.869 158 D CB 0.654 41.384 40.800 -0.117 0.000 1.032 158 D HN 0.487 nan 8.370 nan 0.000 0.506 159 Q N 2.311 121.978 119.800 -0.221 0.000 2.431 159 Q HA -0.171 4.162 4.340 -0.011 0.000 0.344 159 Q C -1.704 174.254 176.000 -0.069 0.000 1.384 159 Q CA 0.235 55.951 55.803 -0.145 0.000 0.984 159 Q CB -0.638 28.073 28.738 -0.045 0.000 1.204 159 Q HN 0.506 nan 8.270 nan 0.000 0.392 160 P HA 0.003 nan 4.420 nan 0.000 0.255 160 P C 0.496 177.850 177.300 0.091 0.000 1.248 160 P CA 0.606 63.720 63.100 0.024 0.000 0.807 160 P CB 0.335 32.039 31.700 0.006 0.000 1.150 161 L N -0.457 120.817 121.223 0.084 0.000 3.122 161 L HA 0.176 4.510 4.340 -0.011 0.000 0.274 161 L C 1.800 178.730 176.870 0.100 0.000 1.222 161 L CA 0.209 55.115 54.840 0.110 0.000 1.028 161 L CB -0.057 42.087 42.059 0.141 0.000 1.386 161 L HN -0.092 nan 8.230 nan 0.000 0.578 162 S N -1.202 114.558 115.700 0.101 0.000 2.474 162 S HA -0.025 4.438 4.470 -0.011 0.000 0.235 162 S C 1.040 175.698 174.600 0.097 0.000 0.997 162 S CA 0.602 58.862 58.200 0.100 0.000 0.949 162 S CB -0.143 63.117 63.200 0.100 0.000 0.766 162 S HN 0.484 nan 8.310 nan 0.000 0.517 163 N N 1.065 119.831 118.700 0.110 0.000 2.497 163 N HA 0.405 5.139 4.740 -0.011 0.000 0.284 163 N C -1.189 174.361 175.510 0.067 0.000 1.459 163 N CA -0.020 53.087 53.050 0.096 0.000 0.899 163 N CB 0.952 39.522 38.487 0.137 0.000 1.316 163 N HN 0.391 nan 8.380 nan 0.000 0.500 164 L N 0.624 121.883 121.223 0.060 0.000 2.370 164 L HA 0.389 4.723 4.340 -0.011 0.000 0.266 164 L C 0.097 176.990 176.870 0.038 0.000 1.002 164 L CA -1.207 53.660 54.840 0.045 0.000 0.818 164 L CB 1.920 44.009 42.059 0.050 0.000 1.325 164 L HN 0.088 nan 8.230 nan 0.000 0.418 165 D N 1.495 121.913 120.400 0.029 0.000 2.400 165 D HA 0.030 4.663 4.640 -0.011 0.000 0.238 165 D C 0.947 177.259 176.300 0.021 0.000 1.157 165 D CA 0.057 54.070 54.000 0.022 0.000 0.889 165 D CB 1.576 42.386 40.800 0.017 0.000 1.199 165 D HN 0.625 nan 8.370 nan 0.000 0.436 166 A N 2.483 125.312 122.820 0.016 0.000 1.884 166 A HA -0.188 4.125 4.320 -0.011 0.000 0.219 166 A C 2.282 179.872 177.584 0.010 0.000 1.197 166 A CA 3.106 55.151 52.037 0.012 0.000 0.637 166 A CB -1.199 17.804 19.000 0.005 0.000 0.827 166 A HN 0.795 nan 8.150 nan 0.000 0.450 167 A N -1.122 121.702 122.820 0.008 0.000 1.933 167 A HA -0.016 4.297 4.320 -0.011 0.000 0.218 167 A C 2.178 179.769 177.584 0.010 0.000 1.175 167 A CA 1.800 53.841 52.037 0.006 0.000 0.628 167 A CB -0.539 18.463 19.000 0.004 0.000 0.814 167 A HN 0.755 nan 8.150 nan 0.000 0.444 168 L N -0.709 120.524 121.223 0.016 0.000 2.131 168 L HA 0.036 4.369 4.340 -0.011 0.000 0.206 168 L C 2.387 179.275 176.870 0.029 0.000 1.087 168 L CA 1.802 56.656 54.840 0.023 0.000 0.767 168 L CB -0.465 41.609 42.059 0.026 0.000 0.917 168 L HN 0.389 nan 8.230 nan 0.000 0.441 169 R N -1.068 119.451 120.500 0.032 0.000 2.105 169 R HA -0.137 4.196 4.340 -0.011 0.000 0.239 169 R C 2.019 178.337 176.300 0.031 0.000 1.135 169 R CA 1.744 57.869 56.100 0.042 0.000 0.967 169 R CB -0.192 30.134 30.300 0.044 0.000 0.861 169 R HN 0.350 nan 8.270 nan 0.000 0.442 170 V N 0.583 120.506 119.914 0.015 0.000 2.379 170 V HA -0.221 3.893 4.120 -0.011 0.000 0.245 170 V C 2.208 178.302 176.094 0.000 0.000 1.044 170 V CA 1.660 63.961 62.300 0.000 0.000 1.036 170 V CB -0.429 31.390 31.823 -0.007 0.000 0.664 170 V HN 0.401 nan 8.190 nan 0.000 0.453 171 Q N -0.996 118.809 119.800 0.008 0.000 2.124 171 Q HA -0.188 4.145 4.340 -0.011 0.000 0.202 171 Q C 2.319 178.329 176.000 0.016 0.000 0.977 171 Q CA 1.455 57.264 55.803 0.010 0.000 0.850 171 Q CB -0.165 28.581 28.738 0.014 0.000 0.901 171 Q HN 0.460 nan 8.270 nan 0.000 0.429 172 M N -0.181 119.436 119.600 0.029 0.000 2.156 172 M HA -0.099 4.374 4.480 -0.011 0.000 0.264 172 M C 2.041 178.363 176.300 0.036 0.000 1.067 172 M CA 1.304 56.630 55.300 0.044 0.000 1.131 172 M CB -0.917 31.723 32.600 0.067 0.000 1.368 172 M HN 0.179 nan 8.290 nan 0.000 0.416 173 R N 0.777 121.288 120.500 0.020 0.000 2.096 173 R HA -0.174 4.159 4.340 -0.011 0.000 0.240 173 R C 1.964 178.229 176.300 -0.059 0.000 1.139 173 R CA 1.525 57.607 56.100 -0.029 0.000 0.952 173 R CB -0.187 30.085 30.300 -0.045 0.000 0.854 173 R HN 0.229 nan 8.270 nan 0.000 0.436 174 I N 1.456 122.003 120.570 -0.039 0.000 2.286 174 I HA -0.222 3.941 4.170 -0.011 0.000 0.248 174 I C 2.181 178.286 176.117 -0.020 0.000 1.115 174 I CA 1.332 62.609 61.300 -0.038 0.000 1.392 174 I CB -1.143 36.843 38.000 -0.024 0.000 1.065 174 I HN 0.219 nan 8.210 nan 0.000 0.418 175 E N 0.542 120.740 120.200 -0.002 0.000 2.150 175 E HA -0.125 4.219 4.350 -0.011 0.000 0.193 175 E C 2.281 178.889 176.600 0.013 0.000 0.985 175 E CA 0.851 57.258 56.400 0.011 0.000 0.814 175 E CB -0.029 29.686 29.700 0.024 0.000 0.752 175 E HN 0.384 nan 8.360 nan 0.000 0.466 176 I N 0.389 120.968 120.570 0.016 0.000 2.233 176 I HA -0.156 4.008 4.170 -0.011 0.000 0.243 176 I C 2.472 178.627 176.117 0.064 0.000 1.093 176 I CA 0.895 62.216 61.300 0.034 0.000 1.380 176 I CB -1.488 36.556 38.000 0.074 0.000 1.067 176 I HN 0.008 nan 8.210 nan 0.000 0.413 177 S N 0.573 116.269 115.700 -0.006 0.000 2.382 177 S HA -0.140 4.324 4.470 -0.011 0.000 0.228 177 S C 2.182 176.808 174.600 0.043 0.000 1.027 177 S CA 1.151 59.336 58.200 -0.026 0.000 0.991 177 S CB -0.093 63.022 63.200 -0.141 0.000 0.823 177 S HN 0.341 nan 8.310 nan 0.000 0.469 178 R N -0.202 120.309 120.500 0.018 0.000 2.090 178 R HA 0.036 4.369 4.340 -0.011 0.000 0.228 178 R C 2.232 178.547 176.300 0.024 0.000 1.110 178 R CA 1.205 57.316 56.100 0.018 0.000 0.973 178 R CB -0.391 29.913 30.300 0.006 0.000 0.869 178 R HN 0.348 nan 8.270 nan 0.000 0.440 179 L N 0.181 121.418 121.223 0.023 0.000 2.072 179 L HA -0.164 4.169 4.340 -0.011 0.000 0.205 179 L C 2.512 179.381 176.870 -0.001 0.000 1.079 179 L CA 1.647 56.486 54.840 -0.003 0.000 0.752 179 L CB -0.575 41.457 42.059 -0.045 0.000 0.906 179 L HN 0.251 nan 8.230 nan 0.000 0.436 180 H N 0.866 119.910 119.070 -0.044 0.000 2.353 180 H HA -0.248 4.304 4.556 -0.008 0.000 0.298 180 H C 1.979 177.319 175.328 0.020 0.000 1.103 180 H CA 2.210 58.254 56.048 -0.008 0.000 1.293 180 H CB 0.135 29.993 29.762 0.161 0.000 1.372 180 H HN 0.500 nan 8.280 nan 0.000 0.501 181 K N 0.291 120.676 120.400 -0.025 0.000 2.288 181 K HA -0.059 4.254 4.320 -0.011 0.000 0.201 181 K C 2.418 178.972 176.600 -0.077 0.000 1.048 181 K CA 0.723 56.964 56.287 -0.077 0.000 0.956 181 K CB -0.016 32.498 32.500 0.024 0.000 0.746 181 K HN 0.097 nan 8.250 nan 0.000 0.461 182 R N 0.604 121.075 120.500 -0.050 0.000 2.127 182 R HA 0.121 4.455 4.340 -0.011 0.000 0.217 182 R C 1.800 178.077 176.300 -0.039 0.000 1.074 182 R CA 0.758 56.839 56.100 -0.031 0.000 0.991 182 R CB 0.079 30.374 30.300 -0.009 0.000 0.895 182 R HN 0.291 nan 8.270 nan 0.000 0.450 183 L N -1.822 119.364 121.223 -0.061 0.000 2.388 183 L HA 0.278 4.611 4.340 -0.011 0.000 0.209 183 L C 0.997 177.821 176.870 -0.075 0.000 1.061 183 L CA 0.526 55.343 54.840 -0.039 0.000 0.834 183 L CB 0.344 42.409 42.059 0.009 0.000 1.029 183 L HN 0.392 nan 8.230 nan 0.000 0.473 184 G N 1.567 110.255 108.800 -0.187 0.000 2.225 184 G HA2 -0.210 3.744 3.960 -0.011 0.000 0.264 184 G HA3 -0.210 3.744 3.960 -0.011 0.000 0.264 184 G C 0.001 174.831 174.900 -0.118 0.000 1.060 184 G CA -0.148 44.818 45.100 -0.223 0.000 0.833 184 G HN 0.089 nan 8.290 nan 0.000 0.498 185 R N -0.430 120.021 120.500 -0.082 0.000 2.596 185 R HA 0.606 4.940 4.340 -0.011 0.000 0.267 185 R C 0.369 176.740 176.300 0.119 0.000 1.026 185 R CA -0.456 55.681 56.100 0.060 0.000 1.087 185 R CB 0.348 30.747 30.300 0.165 0.000 1.132 185 R HN 0.157 nan 8.270 nan 0.000 0.531 186 T N 2.739 117.364 114.554 0.118 0.000 2.814 186 T HA 0.340 4.683 4.350 -0.011 0.000 0.297 186 T C 0.386 175.112 174.700 0.043 0.000 0.956 186 T CA 0.147 62.300 62.100 0.089 0.000 1.123 186 T CB 0.279 69.186 68.868 0.065 0.000 0.902 186 T HN 0.190 nan 8.240 nan 0.000 0.528 187 M N 4.060 123.584 119.600 -0.126 0.000 2.259 187 M HA 0.469 4.943 4.480 -0.011 0.000 0.304 187 M C -1.157 174.933 176.300 -0.351 0.000 1.019 187 M CA -0.814 54.296 55.300 -0.316 0.000 0.922 187 M CB 1.947 34.028 32.600 -0.866 0.000 1.600 187 M HN 0.371 nan 8.290 nan 0.000 0.433 188 I N 3.285 123.704 120.570 -0.251 0.000 2.362 188 I HA 0.298 4.462 4.170 -0.011 0.000 0.289 188 I C -1.182 174.775 176.117 -0.266 0.000 0.994 188 I CA -0.299 60.790 61.300 -0.353 0.000 1.158 188 I CB 0.986 38.718 38.000 -0.447 0.000 1.315 188 I HN 0.485 nan 8.210 nan 0.000 0.451 189 Y N 6.574 126.658 120.300 -0.360 0.000 2.363 189 Y HA 0.613 5.148 4.550 -0.025 0.000 0.325 189 Y C -0.924 174.922 175.900 -0.089 0.000 0.984 189 Y CA -0.868 57.145 58.100 -0.146 0.000 1.248 189 Y CB 1.228 39.726 38.460 0.064 0.000 1.116 189 Y HN 0.283 nan 8.280 nan 0.000 0.470 190 V N 5.785 125.517 119.914 -0.303 0.000 2.432 190 V HA 0.454 4.567 4.120 -0.011 0.000 0.271 190 V C 0.103 176.026 176.094 -0.285 0.000 1.046 190 V CA 0.006 62.205 62.300 -0.169 0.000 0.945 190 V CB 1.150 32.906 31.823 -0.112 0.000 0.992 190 V HN 0.828 nan 8.190 nan 0.000 0.471 191 T N 2.866 117.359 114.554 -0.102 0.000 2.900 191 T HA 0.414 4.757 4.350 -0.011 0.000 0.303 191 T C 0.226 174.894 174.700 -0.054 0.000 1.142 191 T CA -0.470 61.597 62.100 -0.055 0.000 1.007 191 T CB 1.450 70.423 68.868 0.174 0.000 1.156 191 T HN 0.726 nan 8.240 nan 0.000 0.490 192 H N 1.153 120.283 119.070 0.100 0.000 2.595 192 H HA 0.200 4.741 4.556 -0.026 0.000 0.265 192 H C 0.190 175.551 175.328 0.055 0.000 0.953 192 H CA 0.064 56.170 56.048 0.097 0.000 1.197 192 H CB 0.437 30.245 29.762 0.075 0.000 1.438 192 H HN 0.530 nan 8.280 nan 0.000 0.531 193 D N 1.852 122.352 120.400 0.167 0.000 2.363 193 D HA -0.039 4.594 4.640 -0.011 0.000 0.263 193 D C 1.180 177.529 176.300 0.081 0.000 1.258 193 D CA 0.151 54.213 54.000 0.102 0.000 0.907 193 D CB 0.927 41.788 40.800 0.102 0.000 1.107 193 D HN 0.139 nan 8.370 nan 0.000 0.495 194 Q N 2.767 122.586 119.800 0.031 0.000 2.084 194 Q HA -0.098 4.236 4.340 -0.011 0.000 0.202 194 Q C 2.027 178.029 176.000 0.005 0.000 0.978 194 Q CA 0.947 56.757 55.803 0.011 0.000 0.844 194 Q CB -0.111 28.606 28.738 -0.036 0.000 0.898 194 Q HN 0.470 nan 8.270 nan 0.000 0.426 195 V N 1.689 121.598 119.914 -0.008 0.000 2.287 195 V HA -0.285 3.829 4.120 -0.011 0.000 0.248 195 V C 2.186 178.262 176.094 -0.029 0.000 1.053 195 V CA 2.068 64.352 62.300 -0.028 0.000 1.027 195 V CB -0.608 31.199 31.823 -0.027 0.000 0.646 195 V HN 0.388 nan 8.190 nan 0.000 0.447 196 E N 0.071 120.277 120.200 0.009 0.000 2.070 196 E HA -0.265 4.078 4.350 -0.011 0.000 0.197 196 E C 2.335 178.912 176.600 -0.037 0.000 1.004 196 E CA 1.475 57.879 56.400 0.006 0.000 0.805 196 E CB -0.384 29.406 29.700 0.150 0.000 0.744 196 E HN 0.616 nan 8.360 nan 0.000 0.451 197 A N 1.177 124.022 122.820 0.042 0.000 1.883 197 A HA -0.204 4.110 4.320 -0.011 0.000 0.217 197 A C 2.148 179.717 177.584 -0.026 0.000 1.186 197 A CA 1.509 53.575 52.037 0.049 0.000 0.624 197 A CB -0.342 18.726 19.000 0.112 0.000 0.822 197 A HN 0.136 nan 8.150 nan 0.000 0.444 198 M N 0.259 119.837 119.600 -0.038 0.000 2.296 198 M HA -0.083 4.390 4.480 -0.011 0.000 0.265 198 M C 2.099 178.332 176.300 -0.112 0.000 1.064 198 M CA 2.026 57.286 55.300 -0.066 0.000 1.109 198 M CB -1.628 30.924 32.600 -0.080 0.000 1.396 198 M HN 0.705 nan 8.290 nan 0.000 0.430 199 T N -2.969 111.496 114.554 -0.147 0.000 3.037 199 T HA 0.211 4.555 4.350 -0.011 0.000 0.252 199 T C 1.844 176.363 174.700 -0.301 0.000 1.073 199 T CA 0.212 62.201 62.100 -0.185 0.000 1.091 199 T CB -0.076 68.698 68.868 -0.156 0.000 0.935 199 T HN 0.285 nan 8.240 nan 0.000 0.488 200 L N 0.534 121.498 121.223 -0.431 0.000 2.425 200 L HA 0.519 4.852 4.340 -0.011 0.000 0.215 200 L C 1.567 177.890 176.870 -0.912 0.000 1.065 200 L CA -0.153 54.177 54.840 -0.851 0.000 0.842 200 L CB -0.170 41.185 42.059 -1.174 0.000 1.033 200 L HN 0.243 nan 8.230 nan 0.000 0.474 201 A N -0.006 122.551 122.820 -0.439 0.000 2.401 201 A HA 0.102 4.415 4.320 -0.011 0.000 0.259 201 A C 0.361 177.890 177.584 -0.091 0.000 1.103 201 A CA -0.292 51.639 52.037 -0.177 0.000 0.789 201 A CB 0.252 19.249 19.000 -0.005 0.000 1.035 201 A HN 0.136 nan 8.150 nan 0.000 0.491 202 D N 0.306 120.716 120.400 0.017 0.000 2.249 202 D HA 0.074 4.707 4.640 -0.011 0.000 0.205 202 D C 0.322 176.679 176.300 0.095 0.000 0.962 202 D CA 1.330 55.369 54.000 0.064 0.000 0.860 202 D CB 0.331 41.201 40.800 0.118 0.000 0.955 202 D HN 0.568 nan 8.370 nan 0.000 0.505 203 K N 0.314 120.786 120.400 0.120 0.000 2.557 203 K HA 0.398 4.711 4.320 -0.011 0.000 0.257 203 K C -1.603 175.100 176.600 0.170 0.000 0.933 203 K CA -0.457 55.917 56.287 0.145 0.000 0.820 203 K CB 1.962 34.560 32.500 0.163 0.000 1.330 203 K HN -0.197 nan 8.250 nan 0.000 0.432 204 I N 3.554 124.227 120.570 0.172 0.000 2.433 204 I HA 0.354 4.517 4.170 -0.011 0.000 0.292 204 I C -0.512 175.732 176.117 0.212 0.000 1.001 204 I CA -1.272 60.150 61.300 0.203 0.000 1.119 204 I CB 2.036 40.142 38.000 0.177 0.000 1.289 204 I HN 0.178 nan 8.210 nan 0.000 0.438 205 V N 6.849 126.920 119.914 0.263 0.000 2.384 205 V HA 0.318 4.432 4.120 -0.011 0.000 0.287 205 V C -0.003 176.152 176.094 0.102 0.000 1.020 205 V CA -0.693 61.702 62.300 0.158 0.000 0.850 205 V CB 1.766 33.642 31.823 0.089 0.000 0.987 205 V HN 0.395 nan 8.190 nan 0.000 0.436 206 V N 6.924 126.884 119.914 0.077 0.000 2.383 206 V HA 0.471 4.584 4.120 -0.011 0.000 0.275 206 V C -0.058 176.031 176.094 -0.008 0.000 1.036 206 V CA -0.382 61.961 62.300 0.073 0.000 0.889 206 V CB 1.338 33.248 31.823 0.147 0.000 0.985 206 V HN 0.629 nan 8.190 nan 0.000 0.459 207 L N 4.121 125.300 121.223 -0.073 0.000 2.325 207 L HA 0.720 5.054 4.340 -0.011 0.000 0.278 207 L C -0.711 176.062 176.870 -0.161 0.000 1.023 207 L CA -0.378 54.379 54.840 -0.137 0.000 0.811 207 L CB 1.916 43.867 42.059 -0.181 0.000 1.249 207 L HN 0.557 nan 8.230 nan 0.000 0.431 208 D N 2.129 122.367 120.400 -0.271 0.000 2.855 208 D HA 0.459 5.092 4.640 -0.011 0.000 0.241 208 D C -0.068 176.037 176.300 -0.326 0.000 1.277 208 D CA -0.146 53.566 54.000 -0.480 0.000 0.918 208 D CB 1.880 42.029 40.800 -1.086 0.000 1.462 208 D HN 0.733 nan 8.370 nan 0.000 0.559 209 A N 3.010 125.690 122.820 -0.233 0.000 2.364 209 A HA 0.133 4.447 4.320 -0.011 0.000 0.288 209 A C 1.556 179.067 177.584 -0.122 0.000 1.433 209 A CA 2.042 53.989 52.037 -0.149 0.000 0.757 209 A CB -1.981 16.924 19.000 -0.157 0.000 1.098 209 A HN 1.839 nan 8.150 nan 0.000 0.380 210 G N -1.608 107.129 108.800 -0.104 0.000 2.184 210 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.264 210 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.264 210 G C 0.175 175.012 174.900 -0.105 0.000 0.975 210 G CA 0.821 45.870 45.100 -0.085 0.000 0.642 210 G HN 1.267 nan 8.290 nan 0.000 0.536 211 R N -0.281 120.137 120.500 -0.137 0.000 2.664 211 R HA 0.606 4.939 4.340 -0.011 0.000 0.286 211 R C -0.138 176.076 176.300 -0.143 0.000 0.967 211 R CA -0.874 55.147 56.100 -0.132 0.000 0.933 211 R CB 1.696 31.913 30.300 -0.138 0.000 1.146 211 R HN 0.127 nan 8.270 nan 0.000 0.468 212 V N 2.621 122.466 119.914 -0.114 0.000 2.439 212 V HA 0.070 4.184 4.120 -0.011 0.000 0.271 212 V C 1.364 177.419 176.094 -0.065 0.000 1.040 212 V CA 0.345 62.585 62.300 -0.100 0.000 1.002 212 V CB 0.766 32.541 31.823 -0.080 0.000 1.000 212 V HN 0.966 nan 8.190 nan 0.000 0.477 213 A N 4.410 127.204 122.820 -0.044 0.000 1.898 213 A HA 0.105 4.419 4.320 -0.011 0.000 0.214 213 A C 0.888 178.513 177.584 0.067 0.000 1.183 213 A CA 0.846 52.889 52.037 0.011 0.000 0.622 213 A CB 0.132 19.192 19.000 0.099 0.000 0.824 213 A HN 0.747 nan 8.150 nan 0.000 0.444 214 Q N -1.730 118.117 119.800 0.079 0.000 2.594 214 Q HA 0.505 4.838 4.340 -0.011 0.000 0.278 214 Q C -2.357 173.701 176.000 0.097 0.000 0.961 214 Q CA -0.480 55.383 55.803 0.099 0.000 0.844 214 Q CB 1.975 30.797 28.738 0.140 0.000 1.475 214 Q HN 0.139 nan 8.270 nan 0.000 0.389 215 V N 1.332 121.307 119.914 0.101 0.000 2.656 215 V HA 1.003 5.116 4.120 -0.011 0.000 0.307 215 V C 0.125 176.296 176.094 0.128 0.000 1.051 215 V CA 0.238 62.605 62.300 0.112 0.000 0.893 215 V CB 1.621 33.503 31.823 0.097 0.000 0.999 215 V HN 0.933 nan 8.190 nan 0.000 0.426 216 G N 2.747 111.632 108.800 0.141 0.000 2.322 216 G HA2 0.324 4.277 3.960 -0.011 0.000 0.295 216 G HA3 0.324 4.277 3.960 -0.011 0.000 0.295 216 G C -1.487 173.499 174.900 0.143 0.000 1.369 216 G CA -0.979 44.207 45.100 0.143 0.000 0.821 216 G HN 0.435 nan 8.290 nan 0.000 0.536 217 K N 0.466 120.949 120.400 0.138 0.000 2.397 217 K HA 0.122 4.436 4.320 -0.011 0.000 0.265 217 K C -1.508 175.166 176.600 0.124 0.000 0.982 217 K CA -0.823 55.537 56.287 0.122 0.000 0.931 217 K CB 1.293 33.865 32.500 0.120 0.000 0.943 217 K HN 0.051 nan 8.250 nan 0.000 0.501 218 P HA -0.162 nan 4.420 nan 0.000 0.213 218 P C 1.329 178.680 177.300 0.084 0.000 1.170 218 P CA 1.026 64.168 63.100 0.069 0.000 0.902 218 P CB 0.145 31.851 31.700 0.011 0.000 0.789 219 L N -0.652 120.618 121.223 0.078 0.000 2.275 219 L HA -0.106 4.227 4.340 -0.011 0.000 0.215 219 L C 2.310 179.324 176.870 0.240 0.000 1.119 219 L CA 1.622 56.523 54.840 0.102 0.000 0.790 219 L CB -1.400 40.753 42.059 0.157 0.000 0.919 219 L HN 0.004 nan 8.230 nan 0.000 0.443 220 E N -0.681 119.669 120.200 0.250 0.000 2.072 220 E HA -0.183 4.160 4.350 -0.011 0.000 0.191 220 E C 2.184 178.978 176.600 0.323 0.000 0.985 220 E CA 1.003 57.598 56.400 0.325 0.000 0.801 220 E CB -0.010 29.836 29.700 0.242 0.000 0.750 220 E HN 0.438 nan 8.360 nan 0.000 0.452 221 L N -0.407 120.962 121.223 0.242 0.000 2.179 221 L HA -0.086 4.248 4.340 -0.011 0.000 0.208 221 L C 2.311 179.300 176.870 0.198 0.000 1.096 221 L CA 0.550 55.524 54.840 0.223 0.000 0.779 221 L CB -0.424 41.750 42.059 0.192 0.000 0.922 221 L HN 0.232 nan 8.230 nan 0.000 0.443 222 Y N 0.548 120.861 120.300 0.021 0.000 2.109 222 Y HA -0.268 4.272 4.550 -0.017 0.000 0.285 222 Y C 2.946 178.815 175.900 -0.052 0.000 1.131 222 Y CA 1.814 59.866 58.100 -0.081 0.000 1.121 222 Y CB -0.187 38.127 38.460 -0.242 0.000 0.987 222 Y HN 0.132 nan 8.280 nan 0.000 0.495 223 H N -1.585 117.560 119.070 0.126 0.000 2.357 223 H HA -0.047 4.506 4.556 -0.005 0.000 0.301 223 H C -0.272 174.790 175.328 -0.443 0.000 1.082 223 H CA 1.472 57.362 56.048 -0.263 0.000 1.342 223 H CB -0.372 29.061 29.762 -0.549 0.000 1.389 223 H HN 0.330 nan 8.280 nan 0.000 0.511 224 Y N 0.417 120.907 120.300 0.317 0.000 2.787 224 Y HA 0.344 4.889 4.550 -0.008 0.000 0.352 224 Y C -2.398 173.646 175.900 0.239 0.000 1.027 224 Y CA -3.078 55.166 58.100 0.240 0.000 1.219 224 Y CB 0.914 39.478 38.460 0.174 0.000 1.110 224 Y HN 0.001 nan 8.280 nan 0.000 0.614 225 P HA 0.199 nan 4.420 nan 0.000 0.274 225 P C 0.451 177.964 177.300 0.354 0.000 1.231 225 P CA -0.052 63.248 63.100 0.333 0.000 0.790 225 P CB 1.529 33.426 31.700 0.329 0.000 0.951 226 A N 1.738 124.728 122.820 0.283 0.000 2.072 226 A HA 0.103 4.416 4.320 -0.011 0.000 0.216 226 A C 0.463 178.214 177.584 0.279 0.000 1.156 226 A CA 1.215 53.401 52.037 0.247 0.000 0.701 226 A CB -0.665 18.443 19.000 0.181 0.000 0.816 226 A HN 0.685 nan 8.150 nan 0.000 0.458 227 D N -4.073 116.505 120.400 0.297 0.000 2.692 227 D HA 0.301 4.935 4.640 -0.011 0.000 0.303 227 D C 0.437 176.716 176.300 -0.034 0.000 1.278 227 D CA -0.648 53.497 54.000 0.241 0.000 0.852 227 D CB 0.365 41.248 40.800 0.138 0.000 1.375 227 D HN -0.174 nan 8.370 nan 0.000 0.453 228 R N -0.448 119.782 120.500 -0.451 0.000 2.096 228 R HA -0.084 4.249 4.340 -0.011 0.000 0.240 228 R C 1.974 178.023 176.300 -0.419 0.000 1.139 228 R CA 1.901 57.428 56.100 -0.954 0.000 0.952 228 R CB -1.007 28.839 30.300 -0.756 0.000 0.854 228 R HN 0.458 nan 8.270 nan 0.000 0.436 229 F N 0.042 119.832 119.950 -0.266 0.000 2.069 229 F HA -0.175 4.350 4.527 -0.004 0.000 0.298 229 F C 1.883 177.687 175.800 0.006 0.000 1.113 229 F CA 1.901 59.828 58.000 -0.122 0.000 1.214 229 F CB -0.543 38.395 39.000 -0.103 0.000 0.978 229 F HN -0.107 nan 8.300 nan 0.000 0.474 230 V N 0.840 120.774 119.914 0.034 0.000 2.343 230 V HA -0.312 3.802 4.120 -0.011 0.000 0.247 230 V C 2.770 178.871 176.094 0.011 0.000 1.051 230 V CA 1.744 64.057 62.300 0.021 0.000 1.036 230 V CB -1.793 30.136 31.823 0.176 0.000 0.654 230 V HN 0.529 nan 8.190 nan 0.000 0.451 231 A N 0.774 123.619 122.820 0.042 0.000 1.877 231 A HA -0.101 4.212 4.320 -0.011 0.000 0.216 231 A C 2.350 179.960 177.584 0.044 0.000 1.186 231 A CA 1.956 54.032 52.037 0.064 0.000 0.620 231 A CB -1.160 17.968 19.000 0.212 0.000 0.822 231 A HN 0.556 nan 8.150 nan 0.000 0.443 232 G N -2.885 105.974 108.800 0.098 0.000 2.744 232 G HA2 0.042 3.996 3.960 -0.011 0.000 0.211 232 G HA3 0.042 3.996 3.960 -0.011 0.000 0.211 232 G C 1.143 176.019 174.900 -0.039 0.000 1.143 232 G CA 0.866 46.043 45.100 0.128 0.000 0.788 232 G HN 0.456 nan 8.290 nan 0.000 0.534 233 F N 0.201 119.969 119.950 -0.302 0.000 2.559 233 F HA 0.481 5.018 4.527 0.017 0.000 0.286 233 F C 0.783 176.495 175.800 -0.146 0.000 1.108 233 F CA -0.606 57.205 58.000 -0.315 0.000 1.436 233 F CB 0.535 39.168 39.000 -0.612 0.000 1.130 233 F HN -0.160 nan 8.300 nan 0.000 0.584 234 I N 0.802 121.354 120.570 -0.030 0.000 2.331 234 I HA 0.546 4.709 4.170 -0.011 0.000 0.292 234 I C 0.010 176.091 176.117 -0.060 0.000 0.998 234 I CA -0.156 61.131 61.300 -0.022 0.000 1.267 234 I CB 0.938 38.992 38.000 0.091 0.000 1.386 234 I HN 0.200 nan 8.210 nan 0.000 0.476 235 G N 3.450 112.223 108.800 -0.046 0.000 3.239 235 G HA2 -0.096 3.857 3.960 -0.011 0.000 0.666 235 G HA3 -0.096 3.857 3.960 -0.011 0.000 0.666 235 G C 0.022 174.866 174.900 -0.095 0.000 1.313 235 G CA -0.141 44.941 45.100 -0.029 0.000 1.001 235 G HN 0.641 nan 8.290 nan 0.000 0.573 236 S N 1.623 117.281 115.700 -0.070 0.000 2.489 236 S HA -0.096 4.368 4.470 -0.011 0.000 0.261 236 S C -0.342 174.192 174.600 -0.110 0.000 1.059 236 S CA 2.351 60.498 58.200 -0.090 0.000 1.372 236 S CB -0.814 62.340 63.200 -0.076 0.000 1.253 236 S HN 0.746 nan 8.310 nan 0.000 0.432 237 P HA 0.307 nan 4.420 nan 0.000 0.282 237 P C -0.806 176.410 177.300 -0.139 0.000 1.249 237 P CA -0.451 62.579 63.100 -0.116 0.000 0.806 237 P CB 0.457 32.084 31.700 -0.122 0.000 0.984 238 K N 2.372 122.697 120.400 -0.124 0.000 2.527 238 K HA 0.028 4.341 4.320 -0.011 0.000 0.278 238 K C 0.397 176.876 176.600 -0.202 0.000 0.981 238 K CA -0.095 56.117 56.287 -0.125 0.000 1.009 238 K CB 0.182 32.656 32.500 -0.044 0.000 0.895 238 K HN 0.539 nan 8.250 nan 0.000 0.493 239 M N 4.009 123.433 119.600 -0.294 0.000 2.250 239 M HA -0.053 4.420 4.480 -0.011 0.000 0.337 239 M C -0.218 175.629 176.300 -0.755 0.000 1.161 239 M CA 0.319 55.300 55.300 -0.532 0.000 1.088 239 M CB 0.333 32.536 32.600 -0.663 0.000 1.639 239 M HN 0.523 nan 8.290 nan 0.000 0.447 240 N N 4.265 122.621 118.700 -0.574 0.000 2.520 240 N HA 0.235 4.968 4.740 -0.011 0.000 0.273 240 N C -1.657 173.504 175.510 -0.581 0.000 1.155 240 N CA 0.451 53.248 53.050 -0.420 0.000 0.967 240 N CB 0.513 38.882 38.487 -0.196 0.000 1.092 240 N HN 0.407 nan 8.380 nan 0.000 0.457 241 F N 2.062 122.026 119.950 0.024 0.000 2.445 241 F HA 0.395 4.914 4.527 -0.013 0.000 0.348 241 F C -0.294 175.537 175.800 0.051 0.000 1.125 241 F CA -0.752 57.280 58.000 0.054 0.000 0.983 241 F CB 0.977 39.997 39.000 0.034 0.000 1.198 241 F HN 0.102 nan 8.300 nan 0.000 0.436 242 L N 5.719 127.077 121.223 0.225 0.000 2.329 242 L HA 0.630 4.964 4.340 -0.011 0.000 0.279 242 L C -2.436 174.519 176.870 0.143 0.000 1.014 242 L CA -1.924 53.001 54.840 0.142 0.000 0.814 242 L CB 1.296 43.407 42.059 0.087 0.000 1.257 242 L HN 0.282 nan 8.230 nan 0.000 0.424 243 P HA 0.304 nan 4.420 nan 0.000 0.281 243 P C -1.003 176.332 177.300 0.058 0.000 1.252 243 P CA -0.400 62.749 63.100 0.082 0.000 0.778 243 P CB 1.173 32.908 31.700 0.059 0.000 0.895 244 V N 0.618 120.564 119.914 0.052 0.000 3.126 244 V HA 0.710 4.823 4.120 -0.011 0.000 0.314 244 V C -0.697 175.402 176.094 0.009 0.000 1.138 244 V CA -1.016 61.298 62.300 0.023 0.000 1.034 244 V CB 2.585 34.417 31.823 0.014 0.000 1.075 244 V HN 0.176 nan 8.190 nan 0.000 0.442 245 K N 1.296 121.688 120.400 -0.013 0.000 2.292 245 K HA 0.619 4.933 4.320 -0.011 0.000 0.257 245 K C -1.051 175.521 176.600 -0.048 0.000 0.940 245 K CA -0.647 55.627 56.287 -0.021 0.000 0.811 245 K CB 2.314 34.800 32.500 -0.022 0.000 1.120 245 K HN 0.638 nan 8.250 nan 0.000 0.428 246 V N 2.850 122.737 119.914 -0.044 0.000 2.572 246 V HA 0.020 4.133 4.120 -0.011 0.000 0.291 246 V C 1.538 177.581 176.094 -0.085 0.000 1.039 246 V CA 0.278 62.535 62.300 -0.071 0.000 1.055 246 V CB 0.701 32.497 31.823 -0.044 0.000 0.969 246 V HN 0.982 nan 8.190 nan 0.000 0.482 247 T N 0.991 115.460 114.554 -0.142 0.000 3.026 247 T HA 0.577 4.921 4.350 -0.011 0.000 0.245 247 T C 0.469 175.093 174.700 -0.127 0.000 1.004 247 T CA 0.525 62.543 62.100 -0.136 0.000 1.069 247 T CB 0.532 69.296 68.868 -0.173 0.000 1.005 247 T HN 1.001 nan 8.240 nan 0.000 0.472 248 A N 1.415 124.116 122.820 -0.199 0.000 2.587 248 A HA 0.740 5.054 4.320 -0.011 0.000 0.293 248 A C -0.692 176.876 177.584 -0.027 0.000 1.087 248 A CA -0.690 51.295 52.037 -0.087 0.000 0.692 248 A CB 1.460 20.445 19.000 -0.025 0.000 1.291 248 A HN 0.538 nan 8.150 nan 0.000 0.407 249 T N -1.127 113.514 114.554 0.145 0.000 2.886 249 T HA 0.848 5.192 4.350 -0.011 0.000 0.292 249 T C -0.304 174.551 174.700 0.257 0.000 1.012 249 T CA 0.050 62.267 62.100 0.195 0.000 0.982 249 T CB 1.529 70.457 68.868 0.099 0.000 1.018 249 T HN 2.051 nan 8.240 nan 0.000 0.451 250 A N 2.927 125.912 122.820 0.274 0.000 2.387 250 A HA 0.774 5.087 4.320 -0.011 0.000 0.303 250 A C 1.246 178.880 177.584 0.084 0.000 1.145 250 A CA -1.132 50.982 52.037 0.128 0.000 0.801 250 A CB 0.675 19.685 19.000 0.017 0.000 1.342 250 A HN 0.772 nan 8.150 nan 0.000 0.440 251 I N 0.009 120.600 120.570 0.035 0.000 2.163 251 I HA -0.173 3.990 4.170 -0.011 0.000 0.243 251 I C 1.292 177.424 176.117 0.026 0.000 1.085 251 I CA 1.816 63.132 61.300 0.025 0.000 1.347 251 I CB -0.801 37.203 38.000 0.006 0.000 1.044 251 I HN 0.630 nan 8.210 nan 0.000 0.408 252 D N 0.219 120.626 120.400 0.012 0.000 2.289 252 D HA 0.012 4.646 4.640 -0.011 0.000 0.207 252 D C 0.839 177.167 176.300 0.047 0.000 0.966 252 D CA 0.441 54.447 54.000 0.010 0.000 0.868 252 D CB 0.488 41.273 40.800 -0.024 0.000 0.943 252 D HN 0.591 nan 8.370 nan 0.000 0.514 253 Q N -1.375 118.483 119.800 0.098 0.000 2.590 253 Q HA 0.560 4.894 4.340 -0.011 0.000 0.295 253 Q C -1.456 174.748 176.000 0.341 0.000 0.973 253 Q CA -0.945 54.982 55.803 0.206 0.000 0.768 253 Q CB 2.109 30.983 28.738 0.227 0.000 1.479 253 Q HN -0.238 nan 8.270 nan 0.000 0.419 254 V N 0.798 120.900 119.914 0.313 0.000 2.588 254 V HA 0.351 4.464 4.120 -0.011 0.000 0.304 254 V C -0.803 175.242 176.094 -0.082 0.000 1.042 254 V CA -0.693 61.694 62.300 0.146 0.000 0.877 254 V CB 1.627 33.473 31.823 0.040 0.000 0.996 254 V HN 0.747 nan 8.190 nan 0.000 0.425 255 Q N 3.144 122.592 119.800 -0.587 0.000 2.303 255 Q HA 0.652 4.985 4.340 -0.011 0.000 0.257 255 Q C -0.841 174.880 176.000 -0.466 0.000 0.941 255 Q CA -0.383 54.840 55.803 -0.967 0.000 0.931 255 Q CB 1.795 29.419 28.738 -1.856 0.000 1.215 255 Q HN 0.819 nan 8.270 nan 0.000 0.437 256 V N 0.659 120.382 119.914 -0.318 0.000 2.960 256 V HA 0.631 4.744 4.120 -0.011 0.000 0.315 256 V C -0.851 175.153 176.094 -0.150 0.000 1.087 256 V CA -0.982 61.210 62.300 -0.179 0.000 0.982 256 V CB 1.894 33.658 31.823 -0.098 0.000 1.039 256 V HN 0.848 nan 8.190 nan 0.000 0.437 257 E N 2.742 122.882 120.200 -0.100 0.000 2.145 257 E HA 0.426 4.769 4.350 -0.011 0.000 0.270 257 E C -1.115 175.461 176.600 -0.040 0.000 0.906 257 E CA -0.853 55.503 56.400 -0.073 0.000 0.761 257 E CB 1.532 31.193 29.700 -0.066 0.000 1.116 257 E HN 0.708 nan 8.360 nan 0.000 0.408 258 L N 6.391 127.595 121.223 -0.032 0.000 2.456 258 L HA 0.110 4.443 4.340 -0.011 0.000 0.272 258 L C -1.282 175.585 176.870 -0.006 0.000 1.189 258 L CA -1.153 53.680 54.840 -0.012 0.000 0.846 258 L CB 0.414 42.466 42.059 -0.011 0.000 1.111 258 L HN 0.639 nan 8.230 nan 0.000 0.475 259 P HA -0.046 nan 4.420 nan 0.000 0.236 259 P C 0.280 177.584 177.300 0.006 0.000 1.177 259 P CA 0.616 63.721 63.100 0.008 0.000 0.773 259 P CB 0.268 31.979 31.700 0.018 0.000 0.878 260 M N -1.505 118.099 119.600 0.005 0.000 2.255 260 M HA 0.352 4.826 4.480 -0.011 0.000 0.336 260 M C -1.839 174.461 176.300 0.000 0.000 1.135 260 M CA -2.170 53.133 55.300 0.005 0.000 1.145 260 M CB -0.442 32.161 32.600 0.006 0.000 1.473 260 M HN -0.375 nan 8.290 nan 0.000 0.462 261 P HA -0.295 nan 4.420 nan 0.000 0.229 261 P C 1.007 178.304 177.300 -0.004 0.000 1.152 261 P CA 2.620 65.719 63.100 -0.001 0.000 0.915 261 P CB -0.686 31.014 31.700 -0.000 0.000 0.784 262 N N -0.988 117.708 118.700 -0.005 0.000 2.364 262 N HA -0.166 4.567 4.740 -0.011 0.000 0.183 262 N C 0.220 175.724 175.510 -0.011 0.000 1.022 262 N CA 0.606 53.651 53.050 -0.008 0.000 0.883 262 N CB -0.468 38.014 38.487 -0.009 0.000 0.965 262 N HN -0.015 nan 8.380 nan 0.000 0.438 263 R N 0.733 121.226 120.500 -0.013 0.000 3.516 263 R HA -0.153 4.181 4.340 -0.011 0.000 0.271 263 R C -0.745 175.539 176.300 -0.027 0.000 1.098 263 R CA 0.496 56.584 56.100 -0.019 0.000 0.732 263 R CB -2.682 27.608 30.300 -0.018 0.000 1.152 263 R HN 0.665 nan 8.270 nan 0.000 0.455 264 Q N 0.804 120.590 119.800 -0.024 0.000 2.283 264 Q HA -0.000 4.333 4.340 -0.011 0.000 0.301 264 Q C 0.146 176.117 176.000 -0.048 0.000 1.063 264 Q CA 0.858 56.644 55.803 -0.028 0.000 0.952 264 Q CB 0.440 29.166 28.738 -0.021 0.000 1.166 264 Q HN 0.195 nan 8.270 nan 0.000 0.381 265 Q N 1.609 121.372 119.800 -0.061 0.000 2.333 265 Q HA 0.536 4.869 4.340 -0.011 0.000 0.265 265 Q C -1.370 174.557 176.000 -0.122 0.000 0.989 265 Q CA -0.463 55.270 55.803 -0.116 0.000 0.842 265 Q CB 2.263 30.918 28.738 -0.137 0.000 1.262 265 Q HN 0.370 nan 8.270 nan 0.000 0.451 266 V N 3.405 123.225 119.914 -0.157 0.000 2.656 266 V HA 0.470 4.583 4.120 -0.011 0.000 0.307 266 V C -1.662 174.345 176.094 -0.145 0.000 1.051 266 V CA -0.675 61.572 62.300 -0.089 0.000 0.893 266 V CB 1.188 32.995 31.823 -0.027 0.000 0.999 266 V HN 0.778 nan 8.190 nan 0.000 0.426 267 W N 6.440 127.733 121.300 -0.011 0.000 2.322 267 W HA 0.629 5.282 4.660 -0.012 0.000 0.307 267 W C -0.336 176.170 176.519 -0.021 0.000 1.220 267 W CA -0.348 56.989 57.345 -0.012 0.000 1.210 267 W CB 1.089 30.544 29.460 -0.010 0.000 1.223 267 W HN 0.378 nan 8.180 nan 0.000 0.511 268 L N 6.738 128.096 121.223 0.225 0.000 2.325 268 L HA 0.375 4.708 4.340 -0.011 0.000 0.281 268 L C -1.918 175.026 176.870 0.123 0.000 1.004 268 L CA -2.421 52.486 54.840 0.112 0.000 0.823 268 L CB 1.516 43.596 42.059 0.034 0.000 1.236 268 L HN 0.139 nan 8.230 nan 0.000 0.415 269 P HA 0.053 nan 4.420 nan 0.000 0.258 269 P C -0.654 176.682 177.300 0.060 0.000 1.563 269 P CA 0.279 63.425 63.100 0.077 0.000 1.241 269 P CB 0.481 32.233 31.700 0.087 0.000 1.811 270 V N 2.554 122.504 119.914 0.061 0.000 2.752 270 V HA 0.026 4.140 4.120 -0.011 0.000 0.302 270 V C 1.460 177.578 176.094 0.039 0.000 1.133 270 V CA -0.508 61.812 62.300 0.033 0.000 0.919 270 V CB 1.968 33.791 31.823 0.001 0.000 1.026 270 V HN 0.316 nan 8.190 nan 0.000 0.429 271 E N 3.480 123.696 120.200 0.026 0.000 2.850 271 E HA -0.431 3.913 4.350 -0.011 0.000 0.229 271 E C 1.522 178.144 176.600 0.037 0.000 0.946 271 E CA 3.616 60.032 56.400 0.026 0.000 1.521 271 E CB -0.434 29.279 29.700 0.023 0.000 1.475 271 E HN 1.600 nan 8.360 nan 0.000 0.464 272 S N -1.976 113.749 115.700 0.042 0.000 2.361 272 S HA -0.358 4.106 4.470 -0.011 0.000 0.247 272 S C 0.271 174.896 174.600 0.041 0.000 1.218 272 S CA 1.546 59.776 58.200 0.051 0.000 1.502 272 S CB -1.455 61.789 63.200 0.073 0.000 1.893 272 S HN 0.637 nan 8.310 nan 0.000 0.610 273 R N 1.973 122.493 120.500 0.035 0.000 2.502 273 R HA 0.086 4.419 4.340 -0.011 0.000 0.292 273 R C 0.074 176.393 176.300 0.032 0.000 0.998 273 R CA 1.074 57.193 56.100 0.031 0.000 1.056 273 R CB -0.273 30.044 30.300 0.028 0.000 0.939 273 R HN 0.494 nan 8.270 nan 0.000 0.411 274 D N 2.817 123.235 120.400 0.030 0.000 2.746 274 D HA -0.145 4.488 4.640 -0.011 0.000 0.241 274 D C -1.611 174.708 176.300 0.031 0.000 1.140 274 D CA 0.741 54.759 54.000 0.029 0.000 0.707 274 D CB -0.206 40.612 40.800 0.030 0.000 1.034 274 D HN 0.192 nan 8.370 nan 0.000 0.423 275 V N 2.072 122.004 119.914 0.030 0.000 2.524 275 V HA 0.273 4.386 4.120 -0.011 0.000 0.297 275 V C 0.200 176.308 176.094 0.023 0.000 1.035 275 V CA -0.792 61.524 62.300 0.027 0.000 0.867 275 V CB 1.970 33.810 31.823 0.028 0.000 1.004 275 V HN 0.104 nan 8.190 nan 0.000 0.426 276 Q N 2.093 121.904 119.800 0.018 0.000 2.227 276 Q HA 0.592 4.926 4.340 -0.011 0.000 0.245 276 Q C -0.155 175.849 176.000 0.006 0.000 0.926 276 Q CA -0.525 55.286 55.803 0.014 0.000 0.895 276 Q CB 1.995 30.741 28.738 0.013 0.000 1.230 276 Q HN 0.774 nan 8.270 nan 0.000 0.450 277 V N -0.212 119.704 119.914 0.003 0.000 2.585 277 V HA 0.539 4.653 4.120 -0.011 0.000 0.296 277 V C 1.156 177.245 176.094 -0.009 0.000 1.035 277 V CA 0.519 62.813 62.300 -0.009 0.000 1.084 277 V CB 0.058 31.876 31.823 -0.008 0.000 0.953 277 V HN 0.981 nan 8.190 nan 0.000 0.483 278 G N 2.303 111.094 108.800 -0.016 0.000 2.199 278 G HA2 -0.057 3.896 3.960 -0.011 0.000 0.254 278 G HA3 -0.057 3.896 3.960 -0.011 0.000 0.254 278 G C 0.485 175.383 174.900 -0.004 0.000 0.982 278 G CA 0.170 45.263 45.100 -0.011 0.000 0.632 278 G HN 2.097 nan 8.290 nan 0.000 0.529 279 A N 0.101 122.921 122.820 -0.000 0.000 2.401 279 A HA 0.604 4.917 4.320 -0.011 0.000 0.259 279 A C 0.326 177.917 177.584 0.012 0.000 1.103 279 A CA -0.071 51.971 52.037 0.008 0.000 0.789 279 A CB 0.193 19.201 19.000 0.013 0.000 1.035 279 A HN 0.392 nan 8.150 nan 0.000 0.491 280 N N 2.591 121.302 118.700 0.018 0.000 2.405 280 N HA 0.321 5.054 4.740 -0.011 0.000 0.260 280 N C -0.116 175.419 175.510 0.042 0.000 1.152 280 N CA 0.338 53.403 53.050 0.025 0.000 0.948 280 N CB 0.384 38.886 38.487 0.024 0.000 1.111 280 N HN 0.541 nan 8.380 nan 0.000 0.485 281 M N -0.227 119.402 119.600 0.050 0.000 2.753 281 M HA 0.394 4.868 4.480 -0.011 0.000 0.299 281 M C 0.293 176.663 176.300 0.117 0.000 1.219 281 M CA -0.745 54.604 55.300 0.082 0.000 0.900 281 M CB 1.345 33.982 32.600 0.062 0.000 1.628 281 M HN 0.268 nan 8.290 nan 0.000 0.502 282 S N 1.212 117.031 115.700 0.199 0.000 2.530 282 S HA 0.558 5.022 4.470 -0.011 0.000 0.322 282 S C -1.189 173.629 174.600 0.364 0.000 1.085 282 S CA -0.704 57.667 58.200 0.284 0.000 1.096 282 S CB 0.558 63.940 63.200 0.303 0.000 0.988 282 S HN 0.547 nan 8.310 nan 0.000 0.466 283 L N 5.764 127.151 121.223 0.273 0.000 2.290 283 L HA 0.746 5.079 4.340 -0.011 0.000 0.284 283 L C 0.414 177.475 176.870 0.318 0.000 1.078 283 L CA 0.322 55.291 54.840 0.215 0.000 0.815 283 L CB 0.728 42.855 42.059 0.114 0.000 1.162 283 L HN 0.716 nan 8.230 nan 0.000 0.435 284 G N 5.473 114.456 108.800 0.305 0.000 2.417 284 G HA2 0.589 4.543 3.960 -0.011 0.000 0.320 284 G HA3 0.589 4.543 3.960 -0.011 0.000 0.320 284 G C -1.567 173.370 174.900 0.061 0.000 1.204 284 G CA -0.307 44.910 45.100 0.196 0.000 0.923 284 G HN 0.586 nan 8.290 nan 0.000 0.466 285 I N 1.145 121.652 120.570 -0.106 0.000 2.571 285 I HA 0.444 4.607 4.170 -0.011 0.000 0.289 285 I C -0.099 175.930 176.117 -0.146 0.000 1.115 285 I CA -1.025 60.257 61.300 -0.031 0.000 1.045 285 I CB 1.801 39.816 38.000 0.024 0.000 1.238 285 I HN 0.484 nan 8.210 nan 0.000 0.424 286 R N 7.805 128.230 120.500 -0.124 0.000 2.438 286 R HA 0.271 4.605 4.340 -0.011 0.000 0.287 286 R C -1.742 174.446 176.300 -0.187 0.000 1.077 286 R CA -1.263 54.675 56.100 -0.270 0.000 1.034 286 R CB 0.270 30.262 30.300 -0.513 0.000 0.993 286 R HN 0.423 nan 8.270 nan 0.000 0.459 287 P HA -0.221 nan 4.420 nan 0.000 0.217 287 P C 0.231 177.475 177.300 -0.093 0.000 1.151 287 P CA 1.471 64.507 63.100 -0.106 0.000 0.849 287 P CB 0.290 31.890 31.700 -0.167 0.000 0.787 288 E N -2.133 117.955 120.200 -0.187 0.000 2.208 288 E HA -0.156 4.187 4.350 -0.011 0.000 0.193 288 E C 1.652 178.266 176.600 0.024 0.000 0.988 288 E CA 1.033 57.351 56.400 -0.138 0.000 0.828 288 E CB -0.845 28.748 29.700 -0.178 0.000 0.763 288 E HN 0.568 nan 8.360 nan 0.000 0.478 289 H N -0.401 118.711 119.070 0.070 0.000 2.547 289 H HA 0.200 4.753 4.556 -0.006 0.000 0.272 289 H C 0.137 175.524 175.328 0.098 0.000 0.971 289 H CA -0.626 55.471 56.048 0.082 0.000 1.245 289 H CB 0.301 30.103 29.762 0.067 0.000 1.440 289 H HN 0.003 nan 8.280 nan 0.000 0.540 290 L N 2.581 123.945 121.223 0.234 0.000 2.540 290 L HA -0.048 4.285 4.340 -0.011 0.000 0.276 290 L C -0.273 176.757 176.870 0.267 0.000 1.212 290 L CA 0.234 55.206 54.840 0.219 0.000 0.893 290 L CB 0.408 42.627 42.059 0.266 0.000 1.138 290 L HN 0.161 nan 8.230 nan 0.000 0.491 291 L N 5.122 126.427 121.223 0.136 0.000 2.360 291 L HA 0.461 4.794 4.340 -0.011 0.000 0.271 291 L C -2.078 174.827 176.870 0.057 0.000 1.057 291 L CA -2.132 52.780 54.840 0.119 0.000 0.803 291 L CB 0.941 43.038 42.059 0.064 0.000 1.207 291 L HN 0.354 nan 8.230 nan 0.000 0.445 292 P HA -0.009 nan 4.420 nan 0.000 0.267 292 P C 0.435 177.710 177.300 -0.041 0.000 1.200 292 P CA -0.130 62.986 63.100 0.027 0.000 0.772 292 P CB 0.716 32.459 31.700 0.072 0.000 0.855 293 S N 1.765 117.401 115.700 -0.107 0.000 2.383 293 S HA -0.233 4.231 4.470 -0.011 0.000 0.229 293 S C 1.388 175.948 174.600 -0.067 0.000 1.030 293 S CA 1.694 59.829 58.200 -0.109 0.000 1.002 293 S CB -1.163 61.937 63.200 -0.166 0.000 0.829 293 S HN 0.603 nan 8.310 nan 0.000 0.467 294 D N 1.712 122.078 120.400 -0.056 0.000 2.218 294 D HA -0.108 4.525 4.640 -0.011 0.000 0.204 294 D C 1.943 178.231 176.300 -0.019 0.000 0.976 294 D CA 1.086 55.065 54.000 -0.035 0.000 0.853 294 D CB -0.384 40.400 40.800 -0.028 0.000 0.939 294 D HN 0.573 nan 8.370 nan 0.000 0.481 295 I N 1.179 121.743 120.570 -0.011 0.000 2.364 295 I HA 0.031 4.195 4.170 -0.011 0.000 0.241 295 I C 1.708 177.823 176.117 -0.003 0.000 1.082 295 I CA 0.298 61.598 61.300 -0.000 0.000 1.401 295 I CB -0.361 37.647 38.000 0.014 0.000 1.126 295 I HN -0.063 nan 8.210 nan 0.000 0.429 296 A N 1.021 123.836 122.820 -0.007 0.000 2.366 296 A HA 0.046 4.360 4.320 -0.011 0.000 0.249 296 A C 0.637 178.214 177.584 -0.011 0.000 1.084 296 A CA -0.148 51.885 52.037 -0.007 0.000 0.794 296 A CB 0.202 19.197 19.000 -0.008 0.000 1.034 296 A HN 0.251 nan 8.150 nan 0.000 0.491 297 D N 0.017 120.414 120.400 -0.005 0.000 2.149 297 D HA 0.005 4.638 4.640 -0.011 0.000 0.206 297 D C 0.472 176.768 176.300 -0.007 0.000 0.967 297 D CA 1.199 55.197 54.000 -0.003 0.000 0.848 297 D CB -0.170 40.633 40.800 0.006 0.000 0.998 297 D HN 0.253 nan 8.370 nan 0.000 0.474 298 V N 3.296 123.206 119.914 -0.006 0.000 2.427 298 V HA 0.092 4.206 4.120 -0.011 0.000 0.268 298 V C 0.299 176.382 176.094 -0.019 0.000 1.046 298 V CA -0.144 62.150 62.300 -0.010 0.000 0.970 298 V CB 1.197 33.017 31.823 -0.005 0.000 1.001 298 V HN 0.012 nan 8.190 nan 0.000 0.476 299 I N 6.506 127.062 120.570 -0.023 0.000 2.404 299 I HA 0.503 4.666 4.170 -0.011 0.000 0.293 299 I C -0.240 175.860 176.117 -0.029 0.000 0.992 299 I CA -0.617 60.662 61.300 -0.035 0.000 1.149 299 I CB 1.804 39.779 38.000 -0.042 0.000 1.315 299 I HN 0.428 nan 8.210 nan 0.000 0.446 300 L N 5.442 126.645 121.223 -0.032 0.000 2.343 300 L HA 0.493 4.827 4.340 -0.011 0.000 0.278 300 L C -0.049 176.813 176.870 -0.015 0.000 0.996 300 L CA -0.426 54.404 54.840 -0.018 0.000 0.831 300 L CB 2.039 44.092 42.059 -0.011 0.000 1.232 300 L HN 0.583 nan 8.230 nan 0.000 0.413 301 E N 1.722 121.917 120.200 -0.007 0.000 2.183 301 E HA 0.739 5.083 4.350 -0.011 0.000 0.271 301 E C -0.444 176.170 176.600 0.023 0.000 0.919 301 E CA -0.358 56.043 56.400 0.002 0.000 0.781 301 E CB 2.199 31.891 29.700 -0.014 0.000 1.140 301 E HN 0.712 nan 8.360 nan 0.000 0.402 302 G N 2.730 111.560 108.800 0.049 0.000 2.933 302 G HA2 0.249 4.202 3.960 -0.011 0.000 0.203 302 G HA3 0.249 4.202 3.960 -0.011 0.000 0.203 302 G C -1.278 173.663 174.900 0.068 0.000 1.170 302 G CA -0.474 44.658 45.100 0.053 0.000 0.880 302 G HN 0.500 nan 8.290 nan 0.000 0.573 303 E N -0.318 119.922 120.200 0.067 0.000 2.275 303 E HA 0.498 4.841 4.350 -0.011 0.000 0.270 303 E C -1.076 175.563 176.600 0.064 0.000 0.882 303 E CA -0.587 55.852 56.400 0.066 0.000 0.758 303 E CB 2.685 32.412 29.700 0.045 0.000 1.195 303 E HN 0.209 nan 8.360 nan 0.000 0.419 304 V N 5.020 124.976 119.914 0.069 0.000 2.485 304 V HA -0.041 4.072 4.120 -0.011 0.000 0.287 304 V C 0.843 176.955 176.094 0.029 0.000 1.022 304 V CA 0.437 62.762 62.300 0.041 0.000 1.067 304 V CB 1.132 32.976 31.823 0.034 0.000 0.967 304 V HN 0.749 nan 8.190 nan 0.000 0.479 305 Q N 3.647 123.464 119.800 0.029 0.000 2.481 305 Q HA 0.260 4.594 4.340 -0.011 0.000 0.219 305 Q C -0.031 175.950 176.000 -0.032 0.000 0.920 305 Q CA 0.778 56.585 55.803 0.007 0.000 0.915 305 Q CB 0.919 29.666 28.738 0.016 0.000 1.057 305 Q HN 0.586 nan 8.270 nan 0.000 0.581 306 V N 1.217 121.105 119.914 -0.043 0.000 2.656 306 V HA 0.476 4.590 4.120 -0.011 0.000 0.307 306 V C -0.560 175.512 176.094 -0.037 0.000 1.051 306 V CA -0.811 61.403 62.300 -0.143 0.000 0.893 306 V CB 2.379 33.901 31.823 -0.503 0.000 0.999 306 V HN -0.156 nan 8.190 nan 0.000 0.426 307 V N 3.572 123.460 119.914 -0.043 0.000 2.444 307 V HA 0.504 4.617 4.120 -0.011 0.000 0.294 307 V C -0.392 175.691 176.094 -0.019 0.000 1.022 307 V CA -0.554 61.741 62.300 -0.009 0.000 0.850 307 V CB 1.797 33.609 31.823 -0.019 0.000 0.992 307 V HN 0.952 nan 8.190 nan 0.000 0.426 308 E N 3.769 123.974 120.200 0.008 0.000 2.185 308 E HA 0.394 4.738 4.350 -0.011 0.000 0.261 308 E C -1.030 175.562 176.600 -0.012 0.000 0.879 308 E CA -0.770 55.628 56.400 -0.004 0.000 0.756 308 E CB 1.765 31.478 29.700 0.021 0.000 1.152 308 E HN 0.538 nan 8.360 nan 0.000 0.416 309 Q N 2.898 122.688 119.800 -0.018 0.000 2.279 309 Q HA 0.243 4.577 4.340 -0.011 0.000 0.256 309 Q C 0.446 176.434 176.000 -0.021 0.000 0.937 309 Q CA 0.067 55.859 55.803 -0.019 0.000 0.933 309 Q CB 1.504 30.233 28.738 -0.015 0.000 1.189 309 Q HN 0.646 nan 8.270 nan 0.000 0.417 310 L N 0.612 121.820 121.223 -0.026 0.000 3.016 310 L HA 0.219 4.552 4.340 -0.011 0.000 0.267 310 L C 1.190 178.045 176.870 -0.024 0.000 1.182 310 L CA 0.338 55.162 54.840 -0.026 0.000 0.997 310 L CB 0.383 42.422 42.059 -0.034 0.000 1.354 310 L HN 0.962 nan 8.230 nan 0.000 0.569 311 G N 1.893 110.680 108.800 -0.021 0.000 3.909 311 G HA2 -0.421 3.533 3.960 -0.011 0.000 0.218 311 G HA3 -0.421 3.533 3.960 -0.011 0.000 0.218 311 G C 1.015 175.903 174.900 -0.020 0.000 1.404 311 G CA 0.535 45.624 45.100 -0.018 0.000 0.905 311 G HN 0.449 nan 8.290 nan 0.000 0.589 312 N N 2.854 121.539 118.700 -0.025 0.000 2.354 312 N HA 0.094 4.827 4.740 -0.011 0.000 0.179 312 N C 0.732 176.220 175.510 -0.036 0.000 1.021 312 N CA 1.940 54.973 53.050 -0.028 0.000 0.887 312 N CB -0.093 38.376 38.487 -0.030 0.000 0.974 312 N HN 0.934 nan 8.380 nan 0.000 0.437 313 E N -1.403 118.770 120.200 -0.045 0.000 2.412 313 E HA 0.474 4.818 4.350 -0.011 0.000 0.279 313 E C -1.571 174.989 176.600 -0.067 0.000 0.984 313 E CA -0.996 55.365 56.400 -0.064 0.000 0.788 313 E CB 1.281 30.929 29.700 -0.087 0.000 1.277 313 E HN -0.121 nan 8.360 nan 0.000 0.455 314 T N 1.470 115.972 114.554 -0.087 0.000 2.797 314 T HA 0.327 4.670 4.350 -0.011 0.000 0.279 314 T C -0.701 173.920 174.700 -0.131 0.000 0.991 314 T CA -0.769 61.282 62.100 -0.081 0.000 0.979 314 T CB 1.246 70.082 68.868 -0.055 0.000 0.943 314 T HN 0.378 nan 8.240 nan 0.000 0.444 315 Q N 2.490 122.236 119.800 -0.090 0.000 2.347 315 Q HA 0.510 4.844 4.340 -0.011 0.000 0.262 315 Q C -0.788 175.199 176.000 -0.021 0.000 0.980 315 Q CA -0.423 55.319 55.803 -0.102 0.000 0.867 315 Q CB 1.536 30.239 28.738 -0.058 0.000 1.242 315 Q HN 0.610 nan 8.270 nan 0.000 0.453 316 I N 2.668 123.183 120.570 -0.093 0.000 2.354 316 I HA 0.255 4.419 4.170 -0.011 0.000 0.292 316 I C -0.121 175.965 176.117 -0.052 0.000 0.989 316 I CA -0.625 60.635 61.300 -0.067 0.000 1.188 316 I CB 0.996 38.819 38.000 -0.294 0.000 1.342 316 I HN 0.459 nan 8.210 nan 0.000 0.457 317 H N 7.274 126.292 119.070 -0.087 0.000 2.556 317 H HA 0.495 5.042 4.556 -0.015 0.000 0.310 317 H C -0.645 174.656 175.328 -0.046 0.000 1.057 317 H CA -0.542 55.476 56.048 -0.050 0.000 1.264 317 H CB 1.489 31.229 29.762 -0.038 0.000 1.404 317 H HN 0.387 nan 8.280 nan 0.000 0.462 318 I N 2.831 123.431 120.570 0.050 0.000 2.362 318 I HA 0.096 4.260 4.170 -0.011 0.000 0.289 318 I C 0.242 176.389 176.117 0.051 0.000 0.994 318 I CA -0.519 60.808 61.300 0.044 0.000 1.158 318 I CB 2.028 40.052 38.000 0.041 0.000 1.315 318 I HN 0.431 nan 8.210 nan 0.000 0.451 319 Q N 6.955 126.786 119.800 0.052 0.000 2.389 319 Q HA 0.428 4.761 4.340 -0.011 0.000 0.244 319 Q C -0.977 175.047 176.000 0.040 0.000 1.056 319 Q CA -0.413 55.417 55.803 0.044 0.000 0.908 319 Q CB 0.686 29.447 28.738 0.039 0.000 1.273 319 Q HN 0.607 nan 8.270 nan 0.000 0.471 320 I N 7.440 128.031 120.570 0.036 0.000 2.331 320 I HA 0.291 4.454 4.170 -0.011 0.000 0.292 320 I C -1.876 174.257 176.117 0.026 0.000 0.998 320 I CA -2.394 58.924 61.300 0.030 0.000 1.267 320 I CB 1.238 39.254 38.000 0.026 0.000 1.386 320 I HN 0.498 nan 8.210 nan 0.000 0.476 321 P HA -0.069 nan 4.420 nan 0.000 0.264 321 P C 0.194 177.505 177.300 0.018 0.000 1.179 321 P CA 0.482 63.593 63.100 0.018 0.000 0.763 321 P CB 0.517 32.226 31.700 0.014 0.000 0.806 322 S N -0.542 115.169 115.700 0.018 0.000 3.490 322 S HA -0.184 4.279 4.470 -0.011 0.000 0.301 322 S C 0.251 174.865 174.600 0.023 0.000 1.233 322 S CA 0.874 59.084 58.200 0.018 0.000 0.914 322 S CB -2.179 61.029 63.200 0.014 0.000 1.047 322 S HN 0.515 nan 8.310 nan 0.000 0.602 323 I N 0.501 121.087 120.570 0.027 0.000 2.478 323 I HA 0.392 4.556 4.170 -0.011 0.000 0.287 323 I C 1.231 177.370 176.117 0.036 0.000 1.042 323 I CA -1.045 60.276 61.300 0.035 0.000 1.067 323 I CB 1.448 39.471 38.000 0.039 0.000 1.233 323 I HN -0.137 nan 8.210 nan 0.000 0.431 324 R N 2.292 122.815 120.500 0.038 0.000 2.075 324 R HA 0.007 4.341 4.340 -0.011 0.000 0.232 324 R C 0.479 176.804 176.300 0.042 0.000 1.126 324 R CA 0.904 57.026 56.100 0.036 0.000 0.963 324 R CB -0.024 30.296 30.300 0.033 0.000 0.858 324 R HN 0.591 nan 8.270 nan 0.000 0.435 325 Q N 1.651 121.483 119.800 0.053 0.000 2.299 325 Q HA 0.120 4.454 4.340 -0.011 0.000 0.246 325 Q C -0.354 175.679 176.000 0.055 0.000 0.935 325 Q CA -0.278 55.562 55.803 0.061 0.000 0.887 325 Q CB 0.793 29.581 28.738 0.083 0.000 1.223 325 Q HN 0.011 nan 8.270 nan 0.000 0.439 326 N N 1.204 119.940 118.700 0.060 0.000 2.530 326 N HA 0.179 4.912 4.740 -0.011 0.000 0.273 326 N C -0.752 174.777 175.510 0.033 0.000 1.173 326 N CA -0.267 52.820 53.050 0.062 0.000 0.967 326 N CB 0.486 39.036 38.487 0.105 0.000 1.109 326 N HN 0.349 nan 8.380 nan 0.000 0.453 327 L N 2.787 124.018 121.223 0.013 0.000 2.255 327 L HA 0.331 4.665 4.340 -0.011 0.000 0.289 327 L C -0.889 175.930 176.870 -0.085 0.000 1.046 327 L CA -0.527 54.297 54.840 -0.026 0.000 0.816 327 L CB 0.773 42.829 42.059 -0.005 0.000 1.197 327 L HN 0.224 nan 8.230 nan 0.000 0.427 328 V N 5.585 125.396 119.914 -0.173 0.000 2.461 328 V HA 0.206 4.320 4.120 -0.011 0.000 0.275 328 V C -0.648 175.363 176.094 -0.139 0.000 1.047 328 V CA -0.463 61.632 62.300 -0.341 0.000 0.955 328 V CB 0.853 32.395 31.823 -0.468 0.000 0.988 328 V HN 0.606 nan 8.190 nan 0.000 0.471 329 Y N 5.602 125.742 120.300 -0.266 0.000 2.391 329 Y HA 0.654 5.201 4.550 -0.004 0.000 0.341 329 Y C -0.063 175.744 175.900 -0.155 0.000 0.965 329 Y CA -1.254 56.745 58.100 -0.169 0.000 1.067 329 Y CB 1.446 39.831 38.460 -0.125 0.000 1.199 329 Y HN 0.592 nan 8.280 nan 0.000 0.450 330 R N 4.717 124.804 120.500 -0.689 0.000 2.346 330 R HA 0.429 4.762 4.340 -0.011 0.000 0.311 330 R C -1.150 174.617 176.300 -0.887 0.000 0.983 330 R CA -0.815 54.912 56.100 -0.621 0.000 0.880 330 R CB 1.744 31.849 30.300 -0.326 0.000 1.100 330 R HN 0.730 nan 8.270 nan 0.000 0.453 331 Q N 2.069 121.517 119.800 -0.587 0.000 2.331 331 Q HA 0.161 4.494 4.340 -0.011 0.000 0.272 331 Q C -1.124 174.784 176.000 -0.155 0.000 1.062 331 Q CA -0.699 54.890 55.803 -0.356 0.000 0.806 331 Q CB 2.138 30.738 28.738 -0.229 0.000 1.312 331 Q HN 0.616 nan 8.270 nan 0.000 0.431 332 N N 3.344 121.996 118.700 -0.080 0.000 2.407 332 N HA -0.072 4.662 4.740 -0.011 0.000 0.250 332 N C -0.491 175.006 175.510 -0.023 0.000 1.236 332 N CA 0.827 53.851 53.050 -0.043 0.000 0.879 332 N CB 0.504 38.981 38.487 -0.017 0.000 1.088 332 N HN 0.790 nan 8.380 nan 0.000 0.450 333 D N 0.311 120.697 120.400 -0.022 0.000 10.579 333 D HA -0.223 4.411 4.640 -0.011 0.000 0.361 333 D C -1.023 175.271 176.300 -0.010 0.000 3.052 333 D CA 0.328 54.322 54.000 -0.010 0.000 2.480 333 D CB 0.046 40.847 40.800 0.003 0.000 1.162 333 D HN 0.189 nan 8.370 nan 0.000 0.997 334 V N 1.406 121.319 119.914 -0.002 0.000 2.470 334 V HA 0.303 4.416 4.120 -0.011 0.000 0.276 334 V C 0.508 176.612 176.094 0.016 0.000 1.040 334 V CA -0.262 62.038 62.300 0.001 0.000 1.008 334 V CB 0.998 32.822 31.823 0.002 0.000 0.990 334 V HN 0.323 nan 8.190 nan 0.000 0.477 335 V N 6.855 126.781 119.914 0.019 0.000 2.448 335 V HA 0.422 4.536 4.120 -0.011 0.000 0.295 335 V C -0.120 176.000 176.094 0.043 0.000 1.025 335 V CA -0.643 61.685 62.300 0.047 0.000 0.859 335 V CB 1.713 33.581 31.823 0.074 0.000 0.988 335 V HN 0.636 nan 8.190 nan 0.000 0.431 336 L N 5.760 127.015 121.223 0.053 0.000 2.282 336 L HA 0.565 4.899 4.340 -0.011 0.000 0.287 336 L C -0.647 176.263 176.870 0.067 0.000 1.075 336 L CA -0.216 54.651 54.840 0.046 0.000 0.839 336 L CB 1.014 43.095 42.059 0.037 0.000 1.219 336 L HN 0.415 nan 8.230 nan 0.000 0.434 337 V N 2.692 122.639 119.914 0.056 0.000 2.638 337 V HA 0.333 4.446 4.120 -0.011 0.000 0.306 337 V C -0.126 175.994 176.094 0.043 0.000 1.052 337 V CA -0.869 61.475 62.300 0.073 0.000 0.885 337 V CB 2.286 34.155 31.823 0.077 0.000 0.999 337 V HN 0.601 nan 8.190 nan 0.000 0.424 338 E N 2.298 122.528 120.200 0.049 0.000 2.266 338 E HA 0.314 4.658 4.350 -0.011 0.000 0.277 338 E C -0.505 176.113 176.600 0.030 0.000 1.018 338 E CA -0.570 55.849 56.400 0.032 0.000 0.840 338 E CB 1.582 31.300 29.700 0.031 0.000 1.082 338 E HN 0.644 nan 8.360 nan 0.000 0.395 339 E N 0.656 120.865 120.200 0.015 0.000 2.406 339 E HA 0.093 4.437 4.350 -0.011 0.000 0.258 339 E C 0.645 177.257 176.600 0.020 0.000 1.043 339 E CA 0.457 56.864 56.400 0.011 0.000 0.929 339 E CB 0.338 30.036 29.700 -0.003 0.000 0.969 339 E HN 0.877 nan 8.360 nan 0.000 0.462 340 G N 2.355 111.173 108.800 0.029 0.000 2.231 340 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.206 340 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.206 340 G C 0.378 175.306 174.900 0.046 0.000 0.996 340 G CA -0.270 44.850 45.100 0.032 0.000 0.645 340 G HN 0.766 nan 8.290 nan 0.000 0.498 341 A N 0.586 123.443 122.820 0.062 0.000 2.462 341 A HA 0.629 4.942 4.320 -0.011 0.000 0.243 341 A C 0.759 178.410 177.584 0.112 0.000 1.076 341 A CA 1.298 53.385 52.037 0.083 0.000 0.773 341 A CB 0.439 19.503 19.000 0.106 0.000 1.010 341 A HN 1.296 nan 8.150 nan 0.000 0.493 342 T N 2.235 116.844 114.554 0.091 0.000 2.761 342 T HA 0.461 4.805 4.350 -0.011 0.000 0.296 342 T C -0.770 174.006 174.700 0.125 0.000 0.934 342 T CA 0.124 62.278 62.100 0.090 0.000 1.091 342 T CB -0.663 68.228 68.868 0.039 0.000 0.896 342 T HN 0.381 nan 8.240 nan 0.000 0.515 343 F N 3.805 123.748 119.950 -0.011 0.000 2.508 343 F HA 0.708 5.230 4.527 -0.007 0.000 0.325 343 F C -0.232 175.534 175.800 -0.056 0.000 1.090 343 F CA -0.767 57.217 58.000 -0.027 0.000 0.945 343 F CB 1.705 40.696 39.000 -0.016 0.000 1.156 343 F HN 0.704 nan 8.300 nan 0.000 0.463 344 A N 5.620 128.227 122.820 -0.355 0.000 2.356 344 A HA 0.795 5.108 4.320 -0.011 0.000 0.310 344 A C -1.345 176.087 177.584 -0.253 0.000 1.075 344 A CA -0.506 51.405 52.037 -0.210 0.000 0.746 344 A CB 0.829 19.703 19.000 -0.209 0.000 1.221 344 A HN 0.712 nan 8.150 nan 0.000 0.443 345 I N -0.545 119.945 120.570 -0.134 0.000 3.067 345 I HA 0.900 5.063 4.170 -0.011 0.000 0.312 345 I C 0.360 176.404 176.117 -0.123 0.000 1.073 345 I CA -1.039 60.142 61.300 -0.198 0.000 1.016 345 I CB 1.829 39.648 38.000 -0.300 0.000 1.227 345 I HN 0.596 nan 8.210 nan 0.000 0.456 346 G N 2.921 111.660 108.800 -0.102 0.000 2.356 346 G HA2 0.576 4.530 3.960 -0.011 0.000 0.322 346 G HA3 0.576 4.530 3.960 -0.011 0.000 0.322 346 G C -1.091 173.800 174.900 -0.015 0.000 1.125 346 G CA -0.621 44.453 45.100 -0.043 0.000 0.885 346 G HN 0.716 nan 8.290 nan 0.000 0.467 347 L N 4.807 126.025 121.223 -0.008 0.000 2.301 347 L HA 0.435 4.768 4.340 -0.011 0.000 0.278 347 L C -2.219 174.655 176.870 0.007 0.000 1.022 347 L CA -2.120 52.723 54.840 0.006 0.000 0.854 347 L CB 1.877 43.937 42.059 0.001 0.000 1.226 347 L HN 0.282 nan 8.230 nan 0.000 0.429 348 P HA 0.277 nan 4.420 nan 0.000 0.281 348 P C -2.293 174.988 177.300 -0.032 0.000 1.286 348 P CA -1.447 61.646 63.100 -0.011 0.000 0.772 348 P CB 0.757 32.451 31.700 -0.011 0.000 0.862 349 P HA -0.172 nan 4.420 nan 0.000 0.216 349 P C 0.842 178.092 177.300 -0.083 0.000 1.153 349 P CA 1.706 64.787 63.100 -0.031 0.000 0.848 349 P CB 0.068 31.770 31.700 0.003 0.000 0.787 350 E N -0.782 119.318 120.200 -0.166 0.000 2.478 350 E HA -0.068 4.275 4.350 -0.011 0.000 0.198 350 E C 1.735 178.084 176.600 -0.418 0.000 1.046 350 E CA 0.631 56.819 56.400 -0.354 0.000 0.870 350 E CB -0.678 28.661 29.700 -0.602 0.000 0.818 350 E HN 0.176 nan 8.360 nan 0.000 0.527 351 R N -0.179 120.174 120.500 -0.245 0.000 2.437 351 R HA 0.264 4.597 4.340 -0.011 0.000 0.257 351 R C -0.391 175.886 176.300 -0.038 0.000 0.927 351 R CA -0.174 55.814 56.100 -0.186 0.000 1.078 351 R CB 0.006 30.195 30.300 -0.185 0.000 1.161 351 R HN 0.163 nan 8.270 nan 0.000 0.529 352 C N 1.529 120.800 119.300 -0.048 0.000 2.536 352 C HA 0.273 4.727 4.460 -0.011 0.000 0.396 352 C C 0.483 175.442 174.990 -0.053 0.000 1.279 352 C CA -0.330 58.708 59.018 0.033 0.000 2.148 352 C CB -0.085 27.659 27.740 0.007 0.000 2.584 352 C HN 0.366 nan 8.230 nan 0.000 0.579 353 H N 1.073 120.097 119.070 -0.076 0.000 2.533 353 H HA 0.760 5.311 4.556 -0.009 0.000 0.343 353 H C -0.492 174.598 175.328 -0.396 0.000 1.160 353 H CA -0.503 55.408 56.048 -0.227 0.000 1.218 353 H CB 0.938 30.603 29.762 -0.161 0.000 1.566 353 H HN 0.488 nan 8.280 nan 0.000 0.522 354 L N 2.542 123.442 121.223 -0.538 0.000 2.408 354 L HA 0.550 4.883 4.340 -0.011 0.000 0.268 354 L C -1.770 174.684 176.870 -0.694 0.000 0.986 354 L CA -0.397 54.172 54.840 -0.452 0.000 0.820 354 L CB 0.977 42.937 42.059 -0.165 0.000 1.303 354 L HN 0.523 nan 8.230 nan 0.000 0.411 355 F N 2.558 122.581 119.950 0.122 0.000 2.556 355 F HA 0.634 5.154 4.527 -0.012 0.000 0.314 355 F C 0.311 176.146 175.800 0.057 0.000 1.106 355 F CA -0.842 57.213 58.000 0.091 0.000 0.911 355 F CB 1.712 40.761 39.000 0.081 0.000 1.190 355 F HN 0.309 nan 8.300 nan 0.000 0.448 356 R N 0.644 121.272 120.500 0.213 0.000 2.747 356 R HA 0.130 4.464 4.340 -0.011 0.000 0.278 356 R C 1.191 177.556 176.300 0.108 0.000 1.153 356 R CA -0.537 55.638 56.100 0.125 0.000 1.206 356 R CB 0.410 30.766 30.300 0.093 0.000 1.161 356 R HN 0.785 nan 8.270 nan 0.000 0.589 357 E N 0.695 120.936 120.200 0.067 0.000 2.268 357 E HA -0.177 4.166 4.350 -0.011 0.000 0.195 357 E C 0.547 177.165 176.600 0.030 0.000 0.995 357 E CA 1.333 57.759 56.400 0.043 0.000 0.836 357 E CB 0.110 29.828 29.700 0.029 0.000 0.763 357 E HN 0.550 nan 8.360 nan 0.000 0.491 358 D N -1.482 118.940 120.400 0.038 0.000 2.349 358 D HA 0.016 4.649 4.640 -0.011 0.000 0.224 358 D C 1.278 177.595 176.300 0.029 0.000 1.029 358 D CA 0.821 54.836 54.000 0.026 0.000 0.879 358 D CB 0.123 40.940 40.800 0.028 0.000 0.906 358 D HN 0.235 nan 8.370 nan 0.000 0.528 359 G N 0.153 108.985 108.800 0.053 0.000 2.176 359 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.253 359 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.253 359 G C 0.486 175.465 174.900 0.131 0.000 0.979 359 G CA 0.474 45.597 45.100 0.038 0.000 0.641 359 G HN 0.794 nan 8.290 nan 0.000 0.530 360 T N -0.525 114.126 114.554 0.162 0.000 2.901 360 T HA 0.671 5.014 4.350 -0.011 0.000 0.301 360 T C 0.631 175.526 174.700 0.324 0.000 1.012 360 T CA 0.485 62.707 62.100 0.203 0.000 1.135 360 T CB 1.923 70.868 68.868 0.128 0.000 0.936 360 T HN 1.742 nan 8.240 nan 0.000 0.539 361 A N 2.376 125.431 122.820 0.391 0.000 2.450 361 A HA 0.410 4.724 4.320 -0.011 0.000 0.255 361 A C 0.699 178.355 177.584 0.120 0.000 1.096 361 A CA -0.850 51.390 52.037 0.338 0.000 0.778 361 A CB -0.302 18.939 19.000 0.403 0.000 1.031 361 A HN 1.051 nan 8.150 nan 0.000 0.494 362 C N 3.594 122.889 119.300 -0.008 0.000 2.345 362 C HA 0.306 4.760 4.460 -0.011 0.000 0.349 362 C C 1.176 176.163 174.990 -0.006 0.000 1.130 362 C CA -0.438 58.577 59.018 -0.006 0.000 1.574 362 C CB -1.844 25.876 27.740 -0.034 0.000 2.108 362 C HN 0.963 nan 8.230 nan 0.000 0.516 363 R N 3.578 124.100 120.500 0.036 0.000 2.504 363 R HA -0.089 4.244 4.340 -0.011 0.000 0.302 363 R C 0.278 176.601 176.300 0.038 0.000 0.893 363 R CA 0.980 57.109 56.100 0.049 0.000 1.138 363 R CB 0.071 30.386 30.300 0.024 0.000 0.880 363 R HN 0.641 nan 8.270 nan 0.000 0.415 364 R N 4.984 125.539 120.500 0.092 0.000 2.489 364 R HA 0.023 4.356 4.340 -0.011 0.000 0.287 364 R C 0.355 176.721 176.300 0.111 0.000 1.053 364 R CA 0.037 56.205 56.100 0.113 0.000 1.036 364 R CB 0.402 30.812 30.300 0.183 0.000 0.966 364 R HN 0.691 nan 8.270 nan 0.000 0.432 365 L N 2.001 123.276 121.223 0.086 0.000 2.640 365 L HA 0.140 4.473 4.340 -0.011 0.000 0.230 365 L C 0.549 177.469 176.870 0.083 0.000 1.123 365 L CA -0.207 54.660 54.840 0.045 0.000 0.900 365 L CB -0.220 41.853 42.059 0.023 0.000 1.146 365 L HN 0.569 nan 8.230 nan 0.000 0.484 366 H N 1.566 120.670 119.070 0.057 0.000 2.742 366 H HA 0.250 4.799 4.556 -0.012 0.000 0.302 366 H C -0.124 175.267 175.328 0.106 0.000 1.069 366 H CA -0.323 55.752 56.048 0.045 0.000 1.446 366 H CB 0.586 30.352 29.762 0.005 0.000 1.462 366 H HN -0.127 nan 8.280 nan 0.000 0.499 367 K N 3.725 123.898 120.400 -0.379 0.000 2.368 367 K HA 0.160 4.473 4.320 -0.011 0.000 0.282 367 K C -0.357 176.032 176.600 -0.352 0.000 1.035 367 K CA -0.019 56.130 56.287 -0.230 0.000 0.973 367 K CB 0.663 33.050 32.500 -0.187 0.000 0.957 367 K HN 0.652 nan 8.250 nan 0.000 0.474 368 E N 3.375 123.495 120.200 -0.132 0.000 2.234 368 E HA 0.302 4.645 4.350 -0.011 0.000 0.266 368 E C -2.396 174.087 176.600 -0.194 0.000 0.877 368 E CA -2.518 53.726 56.400 -0.260 0.000 0.758 368 E CB 1.152 30.489 29.700 -0.606 0.000 1.170 368 E HN 0.335 nan 8.360 nan 0.000 0.415 369 P HA 0.032 nan 4.420 nan 0.000 0.265 369 P C 0.480 177.791 177.300 0.018 0.000 1.187 369 P CA 0.805 63.883 63.100 -0.037 0.000 0.766 369 P CB 0.606 32.299 31.700 -0.013 0.000 0.820 370 G N 0.748 109.575 108.800 0.046 0.000 2.141 370 G HA2 -0.164 3.790 3.960 -0.011 0.000 0.242 370 G HA3 -0.164 3.790 3.960 -0.011 0.000 0.242 370 G C -0.217 174.758 174.900 0.126 0.000 0.982 370 G CA -0.105 45.045 45.100 0.084 0.000 0.662 370 G HN 0.573 nan 8.290 nan 0.000 0.527 371 V N 0.934 120.925 119.914 0.129 0.000 2.407 371 V HA 0.791 4.905 4.120 -0.011 0.000 0.291 371 V C 0.799 176.954 176.094 0.102 0.000 1.018 371 V CA -0.400 62.005 62.300 0.175 0.000 0.842 371 V CB 1.099 33.121 31.823 0.331 0.000 0.996 371 V HN 0.999 nan 8.190 nan 0.000 0.426 372 A N 0.000 122.868 122.820 0.079 0.000 2.254 372 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 372 A CA 0.000 52.062 52.037 0.042 0.000 0.836 372 A CB 0.000 19.023 19.000 0.039 0.000 0.831 372 A HN 0.000 nan 8.150 nan 0.000 0.486