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 3l1s_1_B DATA FIRST_RESID 36 DATA SEQUENCE KVTTVVATPG QGPDRPQEVS YTDTKVIGNG SFGVVYQAKL CDSGELVAIK DATA SEQUENCE KVLQDKRFKN RELQIMRKLD HCNIVRLRYF FYSSXXKKDE VYLNLVLDYV DATA SEQUENCE PETVYRVARH YSRAKQTLPV IYVKLYMYQL FRSLAYIHSF GICHRDIKPQ DATA SEQUENCE NLLLDPDTAV LKLCDFGSAK QLVRGEPNVS YICSRYYRAP ELIFGATDYT DATA SEQUENCE SSIDVWSAGC VLAELLLGQP IFPGDSGVDQ LVEIIKVLGT PTREQIREMN DATA SEQUENCE XXXXXXXXXX XXXXXWTKVF RPRTPPEAIA LCSRLLEYTP TARLTPLEAC DATA SEQUENCE AHSFFDELRD PNVKLPNGRD TPALFNFTTQ ELSSNPPLAT ILIPPHA 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 36 K HA 0.000 nan 4.320 nan 0.000 0.191 36 K C 0.000 176.554 176.600 -0.076 0.000 0.988 36 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 36 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 37 V N 2.414 122.263 119.914 -0.107 0.000 2.394 37 V HA 0.656 4.776 4.120 -0.000 0.000 0.282 37 V C 0.450 176.389 176.094 -0.257 0.000 1.031 37 V CA -0.587 61.612 62.300 -0.168 0.000 0.881 37 V CB 1.732 33.473 31.823 -0.138 0.000 0.982 37 V HN 0.779 nan 8.190 nan 0.000 0.451 38 T N 3.527 117.804 114.554 -0.462 0.000 2.758 38 T HA 0.431 4.780 4.350 -0.000 0.000 0.285 38 T C 0.015 174.319 174.700 -0.660 0.000 0.981 38 T CA -0.296 61.440 62.100 -0.606 0.000 0.965 38 T CB 1.074 69.449 68.868 -0.822 0.000 0.927 38 T HN 0.706 nan 8.240 nan 0.000 0.448 39 T N 3.130 117.431 114.554 -0.422 0.000 2.770 39 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 39 T C -0.509 173.982 174.700 -0.348 0.000 0.988 39 T CA -0.534 61.356 62.100 -0.351 0.000 0.957 39 T CB 1.518 70.245 68.868 -0.235 0.000 0.930 39 T HN 0.380 nan 8.240 nan 0.000 0.443 40 V N 3.257 122.928 119.914 -0.404 0.000 3.001 40 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 40 V C -0.877 175.006 176.094 -0.350 0.000 1.099 40 V CA -0.811 61.213 62.300 -0.460 0.000 0.989 40 V CB 2.449 33.708 31.823 -0.941 0.000 1.040 40 V HN 0.640 nan 8.190 nan 0.000 0.434 41 V N 5.525 125.282 119.914 -0.262 0.000 2.311 41 V HA 0.875 4.995 4.120 -0.000 0.000 0.275 41 V C 0.152 176.143 176.094 -0.171 0.000 1.022 41 V CA 0.300 62.489 62.300 -0.185 0.000 0.830 41 V CB 0.698 32.457 31.823 -0.107 0.000 1.012 41 V HN 1.192 nan 8.190 nan 0.000 0.452 42 A N 4.638 127.323 122.820 -0.224 0.000 2.356 42 A HA 0.876 5.196 4.320 -0.000 0.000 0.323 42 A C 0.080 177.567 177.584 -0.162 0.000 1.119 42 A CA -0.573 51.361 52.037 -0.172 0.000 0.790 42 A CB 1.651 20.546 19.000 -0.176 0.000 1.273 42 A HN 0.740 nan 8.150 nan 0.000 0.452 43 T N 3.156 117.538 114.554 -0.286 0.000 2.867 43 T HA 0.532 4.882 4.350 -0.000 0.000 0.282 43 T C -2.621 172.051 174.700 -0.046 0.000 1.000 43 T CA -0.919 61.011 62.100 -0.284 0.000 1.042 43 T CB 1.291 69.722 68.868 -0.728 0.000 0.973 43 T HN 0.368 nan 8.240 nan 0.000 0.465 44 P HA 0.191 nan 4.420 nan 0.000 0.272 44 P C 0.984 178.377 177.300 0.154 0.000 1.223 44 P CA -0.094 63.094 63.100 0.146 0.000 0.784 44 P CB 0.491 32.253 31.700 0.102 0.000 0.923 45 G N 0.455 109.310 108.800 0.090 0.000 2.484 45 G HA2 0.159 4.119 3.960 -0.000 0.000 0.218 45 G HA3 0.159 4.119 3.960 -0.000 0.000 0.218 45 G C 0.551 175.503 174.900 0.087 0.000 1.130 45 G CA 0.865 46.056 45.100 0.151 0.000 0.784 45 G HN 0.724 nan 8.290 nan 0.000 0.543 46 Q N -1.684 118.141 119.800 0.042 0.000 2.605 46 Q HA 0.728 5.068 4.340 -0.000 0.000 0.296 46 Q C 0.440 176.460 176.000 0.033 0.000 1.056 46 Q CA 0.141 55.960 55.803 0.026 0.000 0.778 46 Q CB 0.798 29.533 28.738 -0.006 0.000 1.497 46 Q HN 1.903 nan 8.270 nan 0.000 0.443 47 G N 0.079 108.895 108.800 0.028 0.000 2.698 47 G HA2 0.029 3.989 3.960 -0.000 0.000 0.233 47 G HA3 0.029 3.989 3.960 -0.000 0.000 0.233 47 G C -1.959 172.969 174.900 0.046 0.000 1.352 47 G CA -0.065 45.054 45.100 0.031 0.000 0.879 47 G HN 1.280 nan 8.290 nan 0.000 0.567 48 P HA 0.321 nan 4.420 nan 0.000 0.274 48 P C -0.604 176.734 177.300 0.064 0.000 1.256 48 P CA -0.437 62.694 63.100 0.051 0.000 0.795 48 P CB 0.579 32.303 31.700 0.040 0.000 1.038 49 D N 1.161 121.603 120.400 0.070 0.000 2.619 49 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 49 D C -0.377 175.955 176.300 0.053 0.000 1.133 49 D CA 0.036 54.084 54.000 0.081 0.000 1.017 49 D CB -0.209 40.650 40.800 0.098 0.000 1.077 49 D HN 0.142 nan 8.370 nan 0.000 0.503 50 R N 2.227 122.753 120.500 0.045 0.000 2.363 50 R HA 0.316 4.656 4.340 -0.000 0.000 0.297 50 R C -2.436 173.876 176.300 0.021 0.000 1.208 50 R CA -1.456 54.662 56.100 0.031 0.000 1.121 50 R CB 1.385 31.704 30.300 0.032 0.000 1.124 50 R HN 0.152 nan 8.270 nan 0.000 0.561 51 P HA -0.008 nan 4.420 nan 0.000 0.270 51 P C -1.038 176.241 177.300 -0.035 0.000 1.223 51 P CA -0.209 62.871 63.100 -0.032 0.000 0.785 51 P CB 0.677 32.348 31.700 -0.048 0.000 0.923 52 Q N -0.975 118.780 119.800 -0.074 0.000 2.456 52 Q HA 0.520 4.860 4.340 -0.000 0.000 0.284 52 Q C -1.130 174.767 176.000 -0.172 0.000 1.061 52 Q CA -1.074 54.673 55.803 -0.094 0.000 0.799 52 Q CB 1.476 30.183 28.738 -0.052 0.000 1.445 52 Q HN 0.202 nan 8.270 nan 0.000 0.411 53 E N 0.680 120.790 120.200 -0.150 0.000 2.290 53 E HA 0.327 4.677 4.350 -0.000 0.000 0.277 53 E C -1.200 175.264 176.600 -0.227 0.000 1.035 53 E CA -0.129 56.163 56.400 -0.181 0.000 0.873 53 E CB 1.268 30.888 29.700 -0.132 0.000 1.029 53 E HN 0.330 nan 8.360 nan 0.000 0.419 54 V N 3.124 122.864 119.914 -0.291 0.000 2.531 54 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 54 V C -0.419 175.540 176.094 -0.226 0.000 1.034 54 V CA -0.720 61.407 62.300 -0.288 0.000 0.865 54 V CB 2.104 33.654 31.823 -0.456 0.000 0.995 54 V HN 0.556 nan 8.190 nan 0.000 0.424 55 S N 4.154 119.762 115.700 -0.153 0.000 2.473 55 S HA 0.821 5.291 4.470 -0.000 0.000 0.307 55 S C -1.126 173.432 174.600 -0.070 0.000 1.094 55 S CA -0.523 57.562 58.200 -0.193 0.000 1.070 55 S CB 1.119 64.225 63.200 -0.157 0.000 1.019 55 S HN 0.725 nan 8.310 nan 0.000 0.480 56 Y N -0.298 119.944 120.300 -0.097 0.000 2.609 56 Y HA 0.903 5.453 4.550 -0.000 0.000 0.342 56 Y C -0.129 175.738 175.900 -0.055 0.000 1.058 56 Y CA -0.944 57.121 58.100 -0.058 0.000 1.055 56 Y CB 1.160 39.600 38.460 -0.034 0.000 1.292 56 Y HN 0.491 nan 8.280 nan 0.000 0.476 57 T N -0.719 113.942 114.554 0.178 0.000 2.654 57 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 57 T C -1.406 173.362 174.700 0.112 0.000 1.062 57 T CA -0.115 62.037 62.100 0.087 0.000 1.041 57 T CB 0.667 69.541 68.868 0.011 0.000 1.417 57 T HN 0.830 nan 8.240 nan 0.000 0.510 58 D N 1.286 121.722 120.400 0.059 0.000 2.708 58 D HA -0.106 4.534 4.640 -0.000 0.000 0.236 58 D C -0.229 176.104 176.300 0.054 0.000 1.146 58 D CA 1.014 55.039 54.000 0.041 0.000 0.662 58 D CB -1.770 39.040 40.800 0.016 0.000 1.059 58 D HN 0.542 nan 8.370 nan 0.000 0.428 59 T N 0.898 115.506 114.554 0.089 0.000 2.907 59 T HA 0.374 4.724 4.350 -0.000 0.000 0.298 59 T C 0.767 175.543 174.700 0.125 0.000 1.017 59 T CA -0.216 61.948 62.100 0.107 0.000 1.118 59 T CB 1.804 70.733 68.868 0.102 0.000 0.948 59 T HN 0.318 nan 8.240 nan 0.000 0.531 60 K N 0.329 120.831 120.400 0.169 0.000 2.546 60 K HA 0.506 4.826 4.320 -0.000 0.000 0.264 60 K C -1.518 175.184 176.600 0.169 0.000 0.937 60 K CA -0.984 55.397 56.287 0.156 0.000 0.833 60 K CB 1.261 33.803 32.500 0.069 0.000 1.378 60 K HN 0.261 nan 8.250 nan 0.000 0.432 61 V N 3.955 123.918 119.914 0.082 0.000 2.521 61 V HA 0.062 4.182 4.120 -0.000 0.000 0.286 61 V C 1.300 177.363 176.094 -0.051 0.000 1.034 61 V CA 0.010 62.242 62.300 -0.112 0.000 1.045 61 V CB 0.307 32.040 31.823 -0.151 0.000 0.974 61 V HN 0.847 nan 8.190 nan 0.000 0.480 62 I N 1.575 122.110 120.570 -0.058 0.000 4.227 62 I HA 0.706 4.876 4.170 -0.000 0.000 0.334 62 I C 0.695 176.817 176.117 0.010 0.000 1.341 62 I CA 0.171 61.481 61.300 0.018 0.000 1.123 62 I CB 0.799 38.858 38.000 0.098 0.000 1.097 62 I HN 0.638 nan 8.210 nan 0.000 0.399 63 G N 0.744 109.522 108.800 -0.035 0.000 2.616 63 G HA2 0.340 4.300 3.960 -0.000 0.000 0.294 63 G HA3 0.340 4.300 3.960 -0.000 0.000 0.294 63 G C -2.300 172.575 174.900 -0.042 0.000 1.489 63 G CA -0.507 44.595 45.100 0.002 0.000 0.836 63 G HN 0.046 nan 8.290 nan 0.000 0.527 64 N N -1.064 117.599 118.700 -0.063 0.000 2.509 64 N HA 0.861 5.601 4.740 -0.000 0.000 0.280 64 N C -0.115 175.212 175.510 -0.305 0.000 1.306 64 N CA 0.415 53.331 53.050 -0.224 0.000 0.782 64 N CB 2.565 40.946 38.487 -0.177 0.000 1.493 64 N HN 1.310 nan 8.380 nan 0.000 0.498 65 G N -1.046 107.381 108.800 -0.622 0.000 2.342 65 G HA2 0.107 4.067 3.960 -0.000 0.000 0.297 65 G HA3 0.107 4.067 3.960 -0.000 0.000 0.297 65 G C 0.404 174.971 174.900 -0.556 0.000 1.313 65 G CA 0.240 45.030 45.100 -0.516 0.000 0.830 65 G HN 0.447 nan 8.290 nan 0.000 0.506 66 S N -0.630 114.931 115.700 -0.232 0.000 2.399 66 S HA -0.081 4.388 4.470 -0.000 0.000 0.231 66 S C 2.244 176.771 174.600 -0.123 0.000 1.022 66 S CA 2.244 60.367 58.200 -0.129 0.000 0.983 66 S CB -0.763 62.429 63.200 -0.012 0.000 0.803 66 S HN 1.254 nan 8.310 nan 0.000 0.480 67 F N 2.215 122.168 119.950 0.005 0.000 2.126 67 F HA 0.393 4.920 4.527 -0.000 0.000 0.299 67 F C 1.312 177.135 175.800 0.039 0.000 1.096 67 F CA 0.226 58.236 58.000 0.016 0.000 1.255 67 F CB -1.191 37.813 39.000 0.007 0.000 0.997 67 F HN 0.600 nan 8.300 nan 0.000 0.479 68 G N -0.376 108.056 108.800 -0.612 0.000 2.340 68 G HA2 0.290 4.250 3.960 -0.000 0.000 0.282 68 G HA3 0.290 4.250 3.960 -0.000 0.000 0.282 68 G C -1.561 173.013 174.900 -0.543 0.000 1.312 68 G CA -0.589 44.342 45.100 -0.283 0.000 0.942 68 G HN 0.294 nan 8.290 nan 0.000 0.495 69 V N -0.440 119.404 119.914 -0.117 0.000 2.837 69 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 69 V C 0.412 176.524 176.094 0.032 0.000 1.059 69 V CA -0.713 61.500 62.300 -0.144 0.000 1.004 69 V CB 1.576 33.213 31.823 -0.309 0.000 1.045 69 V HN 0.883 nan 8.190 nan 0.000 0.465 70 V N 2.631 122.501 119.914 -0.073 0.000 2.448 70 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 70 V C -1.035 174.921 176.094 -0.230 0.000 1.025 70 V CA -0.655 61.637 62.300 -0.012 0.000 0.859 70 V CB 1.060 32.943 31.823 0.101 0.000 0.988 70 V HN 0.720 nan 8.190 nan 0.000 0.431 71 Y N 1.820 122.155 120.300 0.058 0.000 2.528 71 Y HA 0.565 5.115 4.550 -0.000 0.000 0.335 71 Y C 0.288 176.194 175.900 0.010 0.000 1.093 71 Y CA -0.671 57.444 58.100 0.025 0.000 1.134 71 Y CB 1.598 40.056 38.460 -0.003 0.000 1.253 71 Y HN 0.501 nan 8.280 nan 0.000 0.478 72 Q N 1.836 121.717 119.800 0.136 0.000 2.322 72 Q HA 0.788 5.128 4.340 -0.000 0.000 0.265 72 Q C -1.583 174.392 176.000 -0.042 0.000 0.985 72 Q CA -0.681 55.103 55.803 -0.030 0.000 0.849 72 Q CB 1.575 30.201 28.738 -0.186 0.000 1.274 72 Q HN 0.868 nan 8.270 nan 0.000 0.449 73 A N 3.911 126.680 122.820 -0.086 0.000 2.527 73 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 73 A C -1.561 176.000 177.584 -0.037 0.000 1.117 73 A CA -0.762 51.248 52.037 -0.045 0.000 0.723 73 A CB 1.863 20.773 19.000 -0.150 0.000 1.313 73 A HN 0.667 nan 8.150 nan 0.000 0.411 74 K N 1.572 121.992 120.400 0.034 0.000 2.323 74 K HA 0.574 4.894 4.320 -0.000 0.000 0.259 74 K C -1.262 175.394 176.600 0.094 0.000 0.947 74 K CA -0.500 55.808 56.287 0.035 0.000 0.819 74 K CB 0.859 33.368 32.500 0.015 0.000 1.109 74 K HN 0.692 nan 8.250 nan 0.000 0.429 75 L N 4.945 126.220 121.223 0.087 0.000 2.418 75 L HA 0.009 4.349 4.340 -0.000 0.000 0.274 75 L C 1.454 178.362 176.870 0.063 0.000 1.135 75 L CA -0.736 54.166 54.840 0.104 0.000 0.870 75 L CB 0.532 42.654 42.059 0.104 0.000 1.154 75 L HN 0.930 nan 8.230 nan 0.000 0.462 76 C N 2.034 121.362 119.300 0.046 0.000 2.398 76 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 76 C C 2.688 177.683 174.990 0.008 0.000 1.222 76 C CA 1.455 60.479 59.018 0.011 0.000 1.746 76 C CB -1.168 26.559 27.740 -0.022 0.000 2.039 76 C HN 1.044 nan 8.230 nan 0.000 0.470 77 D N 0.390 120.797 120.400 0.011 0.000 2.084 77 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 77 D C 2.052 178.364 176.300 0.020 0.000 0.985 77 D CA 1.986 55.993 54.000 0.011 0.000 0.826 77 D CB -0.655 40.151 40.800 0.010 0.000 0.978 77 D HN 0.689 nan 8.370 nan 0.000 0.456 78 S N -2.304 113.416 115.700 0.033 0.000 2.503 78 S HA 0.402 4.872 4.470 -0.000 0.000 0.217 78 S C 2.290 176.908 174.600 0.030 0.000 0.999 78 S CA 1.132 59.352 58.200 0.033 0.000 0.914 78 S CB 0.550 63.777 63.200 0.044 0.000 0.782 78 S HN 1.668 nan 8.310 nan 0.000 0.520 79 G N 1.127 109.946 108.800 0.031 0.000 2.184 79 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 79 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 79 G C -0.146 174.771 174.900 0.028 0.000 0.975 79 G CA 0.362 45.477 45.100 0.025 0.000 0.642 79 G HN 0.632 nan 8.290 nan 0.000 0.536 80 E N 0.078 120.303 120.200 0.040 0.000 2.384 80 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 80 E C 0.802 177.428 176.600 0.044 0.000 1.012 80 E CA -0.397 56.032 56.400 0.048 0.000 0.901 80 E CB 0.256 29.992 29.700 0.060 0.000 0.967 80 E HN 0.383 nan 8.360 nan 0.000 0.435 81 L N 4.455 125.701 121.223 0.039 0.000 2.371 81 L HA 0.336 4.675 4.340 -0.000 0.000 0.272 81 L C -0.020 176.891 176.870 0.069 0.000 1.124 81 L CA -0.558 54.276 54.840 -0.009 0.000 0.816 81 L CB 0.899 42.891 42.059 -0.112 0.000 1.129 81 L HN 0.356 nan 8.230 nan 0.000 0.448 82 V N -0.142 119.792 119.914 0.034 0.000 3.130 82 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 82 V C -0.502 175.652 176.094 0.100 0.000 1.158 82 V CA -0.862 61.499 62.300 0.101 0.000 1.029 82 V CB 1.778 33.646 31.823 0.075 0.000 1.057 82 V HN 0.796 nan 8.190 nan 0.000 0.436 83 A N 2.305 125.217 122.820 0.153 0.000 2.337 83 A HA 0.924 5.244 4.320 -0.000 0.000 0.329 83 A C -0.641 177.000 177.584 0.094 0.000 1.146 83 A CA -0.755 51.377 52.037 0.159 0.000 0.800 83 A CB 0.927 20.047 19.000 0.200 0.000 1.220 83 A HN 0.929 nan 8.150 nan 0.000 0.472 84 I N 2.015 122.649 120.570 0.107 0.000 2.411 84 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 84 I C 0.028 176.247 176.117 0.170 0.000 1.012 84 I CA -0.387 60.967 61.300 0.089 0.000 1.119 84 I CB 1.693 39.693 38.000 -0.001 0.000 1.261 84 I HN 0.685 nan 8.210 nan 0.000 0.448 85 K N 7.430 127.890 120.400 0.100 0.000 2.267 85 K HA 0.293 4.613 4.320 -0.000 0.000 0.282 85 K C -0.522 176.155 176.600 0.128 0.000 1.078 85 K CA -0.530 55.832 56.287 0.124 0.000 0.903 85 K CB 0.836 33.355 32.500 0.032 0.000 1.111 85 K HN 0.475 nan 8.250 nan 0.000 0.475 86 K N 4.748 125.283 120.400 0.225 0.000 2.293 86 K HA 0.233 4.553 4.320 -0.000 0.000 0.267 86 K C -0.891 175.878 176.600 0.282 0.000 1.010 86 K CA -0.776 55.635 56.287 0.205 0.000 0.875 86 K CB 1.144 33.784 32.500 0.233 0.000 1.106 86 K HN 0.460 nan 8.250 nan 0.000 0.450 87 V N 1.980 122.060 119.914 0.276 0.000 2.914 87 V HA 0.502 4.621 4.120 -0.000 0.000 0.314 87 V C -0.550 175.691 176.094 0.246 0.000 1.084 87 V CA -1.373 61.092 62.300 0.275 0.000 0.963 87 V CB 1.493 33.441 31.823 0.209 0.000 1.025 87 V HN 0.717 nan 8.190 nan 0.000 0.432 88 L N 2.662 123.947 121.223 0.103 0.000 2.490 88 L HA 0.456 4.795 4.340 -0.000 0.000 0.274 88 L C 0.057 176.865 176.870 -0.104 0.000 1.201 88 L CA 0.908 55.612 54.840 -0.227 0.000 0.869 88 L CB 0.749 42.690 42.059 -0.197 0.000 1.123 88 L HN 1.021 nan 8.230 nan 0.000 0.484 89 Q N 3.095 122.813 119.800 -0.136 0.000 2.325 89 Q HA 0.284 4.624 4.340 -0.000 0.000 0.270 89 Q C -1.340 174.636 176.000 -0.040 0.000 1.020 89 Q CA -0.528 55.267 55.803 -0.014 0.000 0.785 89 Q CB 1.308 30.116 28.738 0.118 0.000 1.259 89 Q HN 0.600 nan 8.270 nan 0.000 0.452 90 D N 3.197 123.583 120.400 -0.023 0.000 2.317 90 D HA 0.206 4.846 4.640 -0.000 0.000 0.252 90 D C 0.537 176.823 176.300 -0.023 0.000 1.174 90 D CA 0.349 54.332 54.000 -0.028 0.000 0.866 90 D CB 1.239 42.028 40.800 -0.018 0.000 1.127 90 D HN 0.689 nan 8.370 nan 0.000 0.467 91 K N 3.392 123.768 120.400 -0.039 0.000 2.283 91 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 91 K C 2.189 178.765 176.600 -0.041 0.000 1.048 91 K CA 1.893 58.146 56.287 -0.056 0.000 0.948 91 K CB -1.009 31.450 32.500 -0.068 0.000 0.742 91 K HN 0.579 nan 8.250 nan 0.000 0.458 92 R N -0.857 119.627 120.500 -0.026 0.000 2.148 92 R HA 0.355 4.695 4.340 -0.000 0.000 0.227 92 R C 1.287 177.580 176.300 -0.012 0.000 1.103 92 R CA 1.601 57.690 56.100 -0.018 0.000 0.983 92 R CB -1.328 28.964 30.300 -0.013 0.000 0.874 92 R HN 1.033 nan 8.270 nan 0.000 0.451 93 F N -1.273 118.672 119.950 -0.008 0.000 2.588 93 F HA 0.786 5.313 4.527 -0.000 0.000 0.314 93 F C 0.569 176.371 175.800 0.005 0.000 1.069 93 F CA -1.460 56.538 58.000 -0.002 0.000 0.931 93 F CB 0.699 39.699 39.000 0.001 0.000 1.260 93 F HN 0.575 nan 8.300 nan 0.000 0.465 94 K N 1.606 122.009 120.400 0.005 0.000 2.326 94 K HA 0.427 4.747 4.320 -0.000 0.000 0.275 94 K C 0.023 176.625 176.600 0.003 0.000 1.018 94 K CA -0.129 56.162 56.287 0.008 0.000 0.962 94 K CB 0.226 32.724 32.500 -0.003 0.000 0.953 94 K HN 1.065 nan 8.250 nan 0.000 0.475 95 N N 1.605 120.308 118.700 0.004 0.000 2.420 95 N HA -0.001 4.739 4.740 -0.000 0.000 0.262 95 N C 0.915 176.403 175.510 -0.037 0.000 1.144 95 N CA 0.030 53.076 53.050 -0.008 0.000 0.952 95 N CB 0.835 39.320 38.487 -0.004 0.000 1.081 95 N HN 0.701 nan 8.380 nan 0.000 0.480 96 R N 3.259 123.746 120.500 -0.022 0.000 2.092 96 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 96 R C 1.676 177.954 176.300 -0.036 0.000 1.119 96 R CA 1.448 57.532 56.100 -0.027 0.000 0.970 96 R CB 0.002 30.296 30.300 -0.011 0.000 0.864 96 R HN 0.742 nan 8.270 nan 0.000 0.440 97 E N 0.218 120.402 120.200 -0.026 0.000 2.085 97 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 97 E C 1.929 178.484 176.600 -0.076 0.000 0.994 97 E CA 1.336 57.726 56.400 -0.017 0.000 0.801 97 E CB -0.095 29.603 29.700 -0.004 0.000 0.743 97 E HN 0.284 nan 8.360 nan 0.000 0.453 98 L N 1.229 122.379 121.223 -0.122 0.000 2.017 98 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 98 L C 2.326 179.062 176.870 -0.224 0.000 1.073 98 L CA 1.855 56.561 54.840 -0.223 0.000 0.745 98 L CB -0.635 41.231 42.059 -0.322 0.000 0.894 98 L HN 0.190 nan 8.230 nan 0.000 0.432 99 Q N -0.445 119.254 119.800 -0.169 0.000 2.045 99 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 99 Q C 2.323 178.237 176.000 -0.145 0.000 0.991 99 Q CA 2.664 58.383 55.803 -0.140 0.000 0.851 99 Q CB -0.323 28.358 28.738 -0.093 0.000 0.911 99 Q HN 0.620 nan 8.270 nan 0.000 0.418 100 I N 0.055 120.546 120.570 -0.133 0.000 2.179 100 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 100 I C 2.411 178.385 176.117 -0.237 0.000 1.088 100 I CA 1.106 62.312 61.300 -0.156 0.000 1.357 100 I CB -0.170 37.778 38.000 -0.087 0.000 1.051 100 I HN 0.322 nan 8.210 nan 0.000 0.409 101 M N -0.426 119.023 119.600 -0.251 0.000 2.296 101 M HA -0.156 4.324 4.480 -0.000 0.000 0.265 101 M C 2.282 178.459 176.300 -0.205 0.000 1.064 101 M CA 1.315 56.441 55.300 -0.290 0.000 1.109 101 M CB -0.420 32.034 32.600 -0.244 0.000 1.396 101 M HN 0.169 nan 8.290 nan 0.000 0.430 102 R N 0.769 121.164 120.500 -0.174 0.000 2.152 102 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 102 R C 1.620 177.850 176.300 -0.116 0.000 1.117 102 R CA 1.064 57.093 56.100 -0.119 0.000 0.981 102 R CB -0.212 30.020 30.300 -0.113 0.000 0.870 102 R HN 0.485 nan 8.270 nan 0.000 0.451 103 K N -0.055 120.243 120.400 -0.169 0.000 2.393 103 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 103 K C -0.040 176.441 176.600 -0.198 0.000 1.026 103 K CA 0.112 56.275 56.287 -0.207 0.000 1.064 103 K CB 0.296 32.611 32.500 -0.308 0.000 0.833 103 K HN -0.086 nan 8.250 nan 0.000 0.521 104 L N 1.688 122.824 121.223 -0.146 0.000 2.312 104 L HA 0.235 4.574 4.340 -0.000 0.000 0.281 104 L C -0.531 176.354 176.870 0.025 0.000 1.070 104 L CA -0.134 54.707 54.840 0.002 0.000 0.805 104 L CB 0.977 42.974 42.059 -0.105 0.000 1.174 104 L HN -0.032 nan 8.230 nan 0.000 0.434 105 D N 2.262 122.725 120.400 0.106 0.000 2.328 105 D HA 0.262 4.902 4.640 -0.000 0.000 0.243 105 D C -1.240 174.934 176.300 -0.210 0.000 1.324 105 D CA -0.136 53.847 54.000 -0.028 0.000 0.966 105 D CB 0.353 41.166 40.800 0.022 0.000 1.324 105 D HN 0.478 nan 8.370 nan 0.000 0.549 106 H N 2.192 121.030 119.070 -0.386 0.000 2.974 106 H HA 0.176 4.732 4.556 -0.000 0.000 0.366 106 H C 1.294 176.457 175.328 -0.274 0.000 1.155 106 H CA -0.533 55.217 56.048 -0.498 0.000 1.186 106 H CB 1.760 31.007 29.762 -0.859 0.000 1.799 106 H HN 0.489 nan 8.280 nan 0.000 0.541 107 C N 2.115 121.086 119.300 -0.548 0.000 2.419 107 C HA 0.023 4.483 4.460 -0.000 0.000 0.283 107 C C 1.002 175.930 174.990 -0.103 0.000 1.373 107 C CA 0.722 59.561 59.018 -0.298 0.000 1.781 107 C CB -1.422 26.109 27.740 -0.349 0.000 1.886 107 C HN 0.641 nan 8.230 nan 0.000 0.520 108 N N 0.418 119.198 118.700 0.133 0.000 2.321 108 N HA 0.472 5.212 4.740 -0.000 0.000 0.242 108 N C -0.656 174.926 175.510 0.121 0.000 1.141 108 N CA -0.067 53.071 53.050 0.146 0.000 0.864 108 N CB 0.279 38.853 38.487 0.146 0.000 1.100 108 N HN 0.560 nan 8.380 nan 0.000 0.510 109 I N 0.412 121.044 120.570 0.104 0.000 2.533 109 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 109 I C -0.224 175.920 176.117 0.044 0.000 1.056 109 I CA -1.141 60.220 61.300 0.100 0.000 1.057 109 I CB 2.393 40.449 38.000 0.094 0.000 1.240 109 I HN -0.200 nan 8.210 nan 0.000 0.423 110 V N 6.725 126.681 119.914 0.069 0.000 2.557 110 V HA 0.013 4.133 4.120 -0.000 0.000 0.301 110 V C 0.600 176.689 176.094 -0.008 0.000 1.026 110 V CA 0.336 62.650 62.300 0.024 0.000 1.137 110 V CB 0.662 32.506 31.823 0.034 0.000 0.917 110 V HN 0.756 nan 8.190 nan 0.000 0.484 111 R N 5.292 125.775 120.500 -0.028 0.000 2.340 111 R HA 0.349 4.689 4.340 -0.000 0.000 0.300 111 R C -0.589 175.684 176.300 -0.045 0.000 1.069 111 R CA -0.722 55.348 56.100 -0.049 0.000 0.984 111 R CB 0.802 31.068 30.300 -0.058 0.000 1.003 111 R HN 0.681 nan 8.270 nan 0.000 0.459 112 L N 5.789 126.977 121.223 -0.058 0.000 2.342 112 L HA 0.227 4.566 4.340 -0.000 0.000 0.285 112 L C 0.771 177.600 176.870 -0.069 0.000 1.095 112 L CA 0.420 55.238 54.840 -0.037 0.000 0.843 112 L CB 0.589 42.627 42.059 -0.036 0.000 1.201 112 L HN 0.758 nan 8.230 nan 0.000 0.445 113 R N 3.546 123.985 120.500 -0.102 0.000 2.055 113 R HA 0.102 4.442 4.340 -0.000 0.000 0.226 113 R C -0.427 175.551 176.300 -0.538 0.000 1.135 113 R CA 1.245 57.141 56.100 -0.340 0.000 0.959 113 R CB 0.054 30.164 30.300 -0.316 0.000 0.854 113 R HN 0.515 nan 8.270 nan 0.000 0.431 114 Y N -1.676 118.691 120.300 0.112 0.000 2.655 114 Y HA 0.374 4.924 4.550 -0.000 0.000 0.336 114 Y C -0.898 175.129 175.900 0.212 0.000 1.154 114 Y CA -1.756 56.416 58.100 0.120 0.000 1.055 114 Y CB 1.509 40.028 38.460 0.099 0.000 1.295 114 Y HN -0.064 nan 8.280 nan 0.000 0.465 115 F N 0.630 120.721 119.950 0.236 0.000 2.619 115 F HA 0.896 5.423 4.527 -0.000 0.000 0.308 115 F C -1.728 174.121 175.800 0.082 0.000 1.097 115 F CA -1.726 56.293 58.000 0.031 0.000 0.953 115 F CB 1.835 40.776 39.000 -0.098 0.000 1.287 115 F HN 0.345 nan 8.300 nan 0.000 0.446 116 F N -0.065 119.813 119.950 -0.119 0.000 2.686 116 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 116 F C -2.367 173.264 175.800 -0.282 0.000 1.128 116 F CA -1.932 55.941 58.000 -0.211 0.000 0.946 116 F CB 1.090 40.039 39.000 -0.085 0.000 1.336 116 F HN 0.523 nan 8.300 nan 0.000 0.457 117 Y N 1.254 121.753 120.300 0.331 0.000 2.420 117 Y HA 0.726 5.276 4.550 -0.000 0.000 0.334 117 Y C 0.424 176.517 175.900 0.322 0.000 1.094 117 Y CA -0.199 58.044 58.100 0.239 0.000 1.126 117 Y CB 2.049 40.622 38.460 0.188 0.000 1.217 117 Y HN 0.923 nan 8.280 nan 0.000 0.462 118 S N -0.458 115.491 115.700 0.414 0.000 2.688 118 S HA 0.704 5.173 4.470 -0.000 0.000 0.275 118 S C -1.010 173.789 174.600 0.332 0.000 1.175 118 S CA -1.045 57.362 58.200 0.344 0.000 0.818 118 S CB 1.294 64.701 63.200 0.345 0.000 1.157 118 S HN 0.425 nan 8.310 nan 0.000 0.482 123 K N 0.833 121.270 120.400 0.062 0.000 2.485 123 K HA 0.018 4.337 4.320 -0.000 0.000 0.200 123 K C 1.481 178.104 176.600 0.038 0.000 1.344 123 K CA 1.131 57.452 56.287 0.056 0.000 0.948 123 K CB 0.097 32.621 32.500 0.040 0.000 1.454 123 K HN 0.744 nan 8.250 nan 0.000 0.502 124 D N 2.174 122.586 120.400 0.021 0.000 2.407 124 D HA -0.105 4.535 4.640 -0.000 0.000 0.234 124 D C 0.219 176.513 176.300 -0.011 0.000 1.029 124 D CA 0.652 54.654 54.000 0.003 0.000 0.937 124 D CB -0.313 40.486 40.800 -0.003 0.000 0.882 124 D HN 0.184 nan 8.370 nan 0.000 0.531 125 E N -0.053 120.151 120.200 0.008 0.000 2.121 125 E HA 0.415 4.765 4.350 -0.000 0.000 0.255 125 E C -1.093 175.497 176.600 -0.017 0.000 0.906 125 E CA -0.294 56.084 56.400 -0.037 0.000 0.745 125 E CB 1.779 31.488 29.700 0.015 0.000 1.155 125 E HN 0.232 nan 8.360 nan 0.000 0.424 126 V N 3.744 123.601 119.914 -0.095 0.000 2.532 126 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 126 V C -0.692 175.338 176.094 -0.107 0.000 1.041 126 V CA -0.543 61.772 62.300 0.025 0.000 0.926 126 V CB 0.887 32.737 31.823 0.044 0.000 0.992 126 V HN 0.504 nan 8.190 nan 0.000 0.457 127 Y N 3.304 123.703 120.300 0.165 0.000 2.409 127 Y HA 0.623 5.173 4.550 -0.000 0.000 0.343 127 Y C -0.204 175.781 175.900 0.142 0.000 0.973 127 Y CA -0.812 57.368 58.100 0.135 0.000 1.064 127 Y CB 1.975 40.489 38.460 0.091 0.000 1.207 127 Y HN 0.538 nan 8.280 nan 0.000 0.452 128 L N 4.501 125.846 121.223 0.204 0.000 2.289 128 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 128 L C -0.950 175.846 176.870 -0.123 0.000 1.049 128 L CA -0.251 54.570 54.840 -0.031 0.000 0.804 128 L CB 0.561 42.624 42.059 0.007 0.000 1.195 128 L HN 0.589 nan 8.230 nan 0.000 0.428 129 N N 6.536 124.993 118.700 -0.405 0.000 2.443 129 N HA 0.375 5.115 4.740 -0.000 0.000 0.269 129 N C -1.394 173.891 175.510 -0.374 0.000 0.985 129 N CA -0.479 52.255 53.050 -0.527 0.000 0.921 129 N CB 1.928 39.611 38.487 -1.340 0.000 1.195 129 N HN 0.557 nan 8.380 nan 0.000 0.492 130 L N 2.533 123.670 121.223 -0.143 0.000 2.265 130 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 130 L C -0.051 176.831 176.870 0.021 0.000 1.033 130 L CA -0.912 53.913 54.840 -0.026 0.000 0.814 130 L CB 1.424 43.473 42.059 -0.016 0.000 1.203 130 L HN 0.121 nan 8.230 nan 0.000 0.423 131 V N 5.837 125.815 119.914 0.106 0.000 2.353 131 V HA 0.338 4.457 4.120 -0.000 0.000 0.264 131 V C 0.320 176.474 176.094 0.101 0.000 1.049 131 V CA -0.153 62.234 62.300 0.144 0.000 0.896 131 V CB 0.967 32.973 31.823 0.305 0.000 1.025 131 V HN 0.537 nan 8.190 nan 0.000 0.475 132 L N 2.935 124.201 121.223 0.072 0.000 2.286 132 L HA 0.643 4.983 4.340 -0.000 0.000 0.265 132 L C 0.031 176.938 176.870 0.062 0.000 1.012 132 L CA -1.061 53.808 54.840 0.047 0.000 0.818 132 L CB 1.258 43.341 42.059 0.039 0.000 1.337 132 L HN 0.366 nan 8.230 nan 0.000 0.438 133 D N -0.055 120.368 120.400 0.039 0.000 2.423 133 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 133 D C -0.848 175.509 176.300 0.095 0.000 1.142 133 D CA 0.298 54.332 54.000 0.056 0.000 0.884 133 D CB 0.607 41.415 40.800 0.014 0.000 1.199 133 D HN 0.237 nan 8.370 nan 0.000 0.438 134 Y N 1.643 121.945 120.300 0.003 0.000 2.313 134 Y HA 0.382 4.932 4.550 -0.000 0.000 0.332 134 Y C -0.847 175.051 175.900 -0.003 0.000 1.071 134 Y CA -0.470 57.633 58.100 0.004 0.000 1.169 134 Y CB 0.717 39.184 38.460 0.012 0.000 1.192 134 Y HN 0.035 nan 8.280 nan 0.000 0.487 135 V N 9.011 128.465 119.914 -0.765 0.000 2.588 135 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 135 V C -1.944 173.605 176.094 -0.908 0.000 1.042 135 V CA -1.618 60.311 62.300 -0.619 0.000 0.877 135 V CB 1.721 33.364 31.823 -0.299 0.000 0.996 135 V HN 0.719 nan 8.190 nan 0.000 0.425 136 P HA 0.056 nan 4.420 nan 0.000 0.219 136 P C 0.305 177.492 177.300 -0.189 0.000 1.150 136 P CA 1.104 63.976 63.100 -0.379 0.000 0.814 136 P CB 0.599 32.234 31.700 -0.109 0.000 0.787 137 E N -1.339 118.755 120.200 -0.176 0.000 2.404 137 E HA 0.472 4.822 4.350 -0.000 0.000 0.264 137 E C -0.264 176.265 176.600 -0.120 0.000 0.946 137 E CA -0.310 56.025 56.400 -0.108 0.000 0.806 137 E CB 1.909 31.553 29.700 -0.093 0.000 1.334 137 E HN -0.044 nan 8.360 nan 0.000 0.429 138 T N -3.450 111.059 114.554 -0.074 0.000 2.906 138 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 138 T C 0.990 175.651 174.700 -0.066 0.000 1.075 138 T CA -0.667 61.391 62.100 -0.070 0.000 1.005 138 T CB 1.020 69.890 68.868 0.002 0.000 1.136 138 T HN 0.035 nan 8.240 nan 0.000 0.498 139 V N 0.994 120.848 119.914 -0.100 0.000 2.407 139 V HA -0.093 4.026 4.120 -0.000 0.000 0.248 139 V C 2.069 178.180 176.094 0.028 0.000 1.055 139 V CA 1.882 64.130 62.300 -0.087 0.000 1.049 139 V CB -1.310 30.445 31.823 -0.113 0.000 0.662 139 V HN 0.901 nan 8.190 nan 0.000 0.455 140 Y N 1.508 121.783 120.300 -0.042 0.000 2.081 140 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 140 Y C 2.732 178.656 175.900 0.040 0.000 1.163 140 Y CA 2.081 60.186 58.100 0.008 0.000 1.135 140 Y CB -0.222 38.237 38.460 -0.002 0.000 0.970 140 Y HN 0.107 nan 8.280 nan 0.000 0.498 141 R N -0.863 119.696 120.500 0.098 0.000 2.075 141 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 141 R C 2.238 178.552 176.300 0.024 0.000 1.126 141 R CA 1.553 57.675 56.100 0.038 0.000 0.963 141 R CB -0.703 29.657 30.300 0.100 0.000 0.858 141 R HN 0.262 nan 8.270 nan 0.000 0.435 142 V N 1.085 121.028 119.914 0.049 0.000 2.295 142 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 142 V C 2.426 178.674 176.094 0.256 0.000 1.049 142 V CA 2.010 64.392 62.300 0.137 0.000 1.024 142 V CB -0.684 31.196 31.823 0.096 0.000 0.648 142 V HN 0.423 nan 8.190 nan 0.000 0.447 143 A N -0.312 122.582 122.820 0.124 0.000 1.933 143 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 143 A C 2.388 180.021 177.584 0.082 0.000 1.175 143 A CA 2.095 54.198 52.037 0.111 0.000 0.628 143 A CB -0.556 18.460 19.000 0.027 0.000 0.814 143 A HN 0.488 nan 8.150 nan 0.000 0.444 144 R N -1.354 119.117 120.500 -0.048 0.000 2.092 144 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 144 R C 2.273 178.564 176.300 -0.015 0.000 1.119 144 R CA 1.360 57.399 56.100 -0.102 0.000 0.970 144 R CB -0.454 29.693 30.300 -0.256 0.000 0.864 144 R HN 0.819 nan 8.270 nan 0.000 0.440 145 H N -0.513 118.538 119.070 -0.031 0.000 2.319 145 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 145 H C 1.359 176.619 175.328 -0.113 0.000 1.092 145 H CA 2.136 58.133 56.048 -0.085 0.000 1.302 145 H CB -0.244 29.439 29.762 -0.133 0.000 1.373 145 H HN 0.260 nan 8.280 nan 0.000 0.497 146 Y N 0.658 120.914 120.300 -0.072 0.000 2.145 146 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 146 Y C 3.450 179.279 175.900 -0.117 0.000 1.145 146 Y CA 1.527 59.573 58.100 -0.090 0.000 1.148 146 Y CB -0.497 37.986 38.460 0.038 0.000 0.981 146 Y HN 0.179 nan 8.280 nan 0.000 0.507 147 S N -0.336 115.404 115.700 0.066 0.000 2.353 147 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 147 S C 2.303 176.875 174.600 -0.046 0.000 1.035 147 S CA 1.115 59.321 58.200 0.010 0.000 1.025 147 S CB -0.155 63.043 63.200 -0.004 0.000 0.902 147 S HN 0.257 nan 8.310 nan 0.000 0.440 148 R N 0.927 121.373 120.500 -0.090 0.000 2.105 148 R HA 0.012 4.352 4.340 -0.000 0.000 0.239 148 R C 1.989 178.208 176.300 -0.136 0.000 1.135 148 R CA 1.331 57.368 56.100 -0.105 0.000 0.967 148 R CB -1.068 29.164 30.300 -0.113 0.000 0.861 148 R HN 0.449 nan 8.270 nan 0.000 0.442 149 A N 0.571 123.256 122.820 -0.224 0.000 2.302 149 A HA 0.201 4.521 4.320 -0.000 0.000 0.219 149 A C 0.899 178.419 177.584 -0.108 0.000 1.243 149 A CA 0.976 52.884 52.037 -0.215 0.000 0.856 149 A CB -0.427 18.339 19.000 -0.390 0.000 0.893 149 A HN 0.351 nan 8.150 nan 0.000 0.491 150 K N -0.768 119.594 120.400 -0.062 0.000 3.077 150 K HA -0.220 4.099 4.320 -0.000 0.000 0.264 150 K C -0.212 176.396 176.600 0.013 0.000 1.008 150 K CA 1.963 58.240 56.287 -0.017 0.000 0.740 150 K CB -2.757 29.732 32.500 -0.018 0.000 1.273 150 K HN 0.867 nan 8.250 nan 0.000 0.477 151 Q N -0.497 119.331 119.800 0.047 0.000 2.451 151 Q HA 0.747 5.087 4.340 -0.000 0.000 0.281 151 Q C -0.012 176.112 176.000 0.208 0.000 1.099 151 Q CA 0.127 56.009 55.803 0.131 0.000 0.806 151 Q CB 2.073 30.909 28.738 0.163 0.000 1.419 151 Q HN 0.639 nan 8.270 nan 0.000 0.427 152 T N -0.378 114.282 114.554 0.177 0.000 2.888 152 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 152 T C -0.573 174.087 174.700 -0.067 0.000 1.017 152 T CA -0.881 61.266 62.100 0.079 0.000 1.022 152 T CB 0.889 69.780 68.868 0.038 0.000 1.013 152 T HN 0.535 nan 8.240 nan 0.000 0.465 153 L N 3.670 124.673 121.223 -0.368 0.000 2.534 153 L HA 0.294 4.633 4.340 -0.000 0.000 0.271 153 L C -2.303 174.436 176.870 -0.219 0.000 1.178 153 L CA -1.289 53.132 54.840 -0.698 0.000 0.907 153 L CB -0.420 41.327 42.059 -0.521 0.000 1.164 153 L HN 0.456 nan 8.230 nan 0.000 0.482 154 P HA -0.090 nan 4.420 nan 0.000 0.261 154 P C 1.033 178.313 177.300 -0.033 0.000 1.173 154 P CA 0.242 63.347 63.100 0.010 0.000 0.760 154 P CB 0.374 32.127 31.700 0.088 0.000 0.783 155 V N 2.493 122.381 119.914 -0.043 0.000 2.546 155 V HA -0.273 3.847 4.120 -0.000 0.000 0.254 155 V C 1.810 177.829 176.094 -0.126 0.000 1.076 155 V CA 1.749 64.031 62.300 -0.030 0.000 1.087 155 V CB -1.491 30.342 31.823 0.016 0.000 0.674 155 V HN 0.422 nan 8.190 nan 0.000 0.470 156 I N 0.283 120.714 120.570 -0.232 0.000 2.208 156 I HA -0.172 3.997 4.170 -0.000 0.000 0.245 156 I C 2.309 178.165 176.117 -0.433 0.000 1.097 156 I CA 1.704 62.783 61.300 -0.368 0.000 1.363 156 I CB -0.584 37.136 38.000 -0.467 0.000 1.051 156 I HN 0.382 nan 8.210 nan 0.000 0.413 157 Y N -0.546 119.568 120.300 -0.310 0.000 2.314 157 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 157 Y C 2.532 178.064 175.900 -0.612 0.000 1.129 157 Y CA 1.270 58.996 58.100 -0.623 0.000 1.201 157 Y CB -1.039 37.048 38.460 -0.622 0.000 0.999 157 Y HN -0.016 nan 8.280 nan 0.000 0.541 158 V N 0.212 120.072 119.914 -0.090 0.000 2.343 158 V HA -0.311 3.808 4.120 -0.000 0.000 0.247 158 V C 2.167 178.393 176.094 0.220 0.000 1.051 158 V CA 1.930 64.288 62.300 0.097 0.000 1.036 158 V CB -0.530 31.394 31.823 0.168 0.000 0.654 158 V HN 0.341 nan 8.190 nan 0.000 0.451 159 K N -0.217 120.236 120.400 0.088 0.000 2.002 159 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 159 K C 2.165 178.908 176.600 0.239 0.000 1.048 159 K CA 1.423 57.794 56.287 0.140 0.000 0.930 159 K CB -0.380 31.968 32.500 -0.254 0.000 0.714 159 K HN 0.304 nan 8.250 nan 0.000 0.438 160 L N 0.059 121.275 121.223 -0.012 0.000 2.012 160 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 160 L C 2.482 179.470 176.870 0.197 0.000 1.073 160 L CA 1.297 56.136 54.840 -0.001 0.000 0.748 160 L CB -0.494 41.495 42.059 -0.118 0.000 0.891 160 L HN 0.193 nan 8.230 nan 0.000 0.431 161 Y N -1.347 119.036 120.300 0.139 0.000 2.163 161 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 161 Y C 2.590 178.527 175.900 0.061 0.000 1.136 161 Y CA 0.658 58.808 58.100 0.083 0.000 1.147 161 Y CB -0.731 37.767 38.460 0.065 0.000 0.987 161 Y HN 0.110 nan 8.280 nan 0.000 0.509 162 M N -1.386 118.410 119.600 0.327 0.000 2.132 162 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 162 M C 2.186 178.568 176.300 0.136 0.000 1.065 162 M CA 1.335 56.780 55.300 0.241 0.000 1.122 162 M CB -1.662 31.268 32.600 0.549 0.000 1.365 162 M HN 0.372 nan 8.290 nan 0.000 0.411 163 Y N 1.645 121.880 120.300 -0.109 0.000 2.128 163 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 163 Y C 2.417 178.218 175.900 -0.166 0.000 1.154 163 Y CA 2.014 59.792 58.100 -0.537 0.000 1.149 163 Y CB -0.288 37.772 38.460 -0.666 0.000 0.976 163 Y HN 0.333 nan 8.280 nan 0.000 0.505 164 Q N -0.571 119.268 119.800 0.066 0.000 2.124 164 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 164 Q C 2.185 178.130 176.000 -0.091 0.000 0.977 164 Q CA 1.508 57.316 55.803 0.009 0.000 0.850 164 Q CB -0.353 28.440 28.738 0.092 0.000 0.901 164 Q HN 0.509 nan 8.270 nan 0.000 0.429 165 L N 0.022 121.157 121.223 -0.146 0.000 2.017 165 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 165 L C 1.849 178.548 176.870 -0.286 0.000 1.073 165 L CA 1.781 56.463 54.840 -0.264 0.000 0.745 165 L CB -0.646 41.176 42.059 -0.394 0.000 0.894 165 L HN 0.050 nan 8.230 nan 0.000 0.432 166 F N 0.005 119.864 119.950 -0.151 0.000 2.171 166 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 166 F C 2.708 178.385 175.800 -0.206 0.000 1.090 166 F CA 1.190 59.087 58.000 -0.172 0.000 1.293 166 F CB -0.706 38.192 39.000 -0.169 0.000 1.013 166 F HN 0.066 nan 8.300 nan 0.000 0.486 167 R N 0.278 120.717 120.500 -0.101 0.000 2.073 167 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 167 R C 2.539 178.740 176.300 -0.166 0.000 1.134 167 R CA 1.690 57.739 56.100 -0.085 0.000 0.952 167 R CB -0.981 29.249 30.300 -0.116 0.000 0.850 167 R HN 0.415 nan 8.270 nan 0.000 0.433 168 S N 0.853 116.425 115.700 -0.213 0.000 2.383 168 S HA -0.114 4.355 4.470 -0.000 0.000 0.229 168 S C 2.204 176.716 174.600 -0.147 0.000 1.030 168 S CA 1.005 59.032 58.200 -0.288 0.000 1.002 168 S CB -0.546 62.579 63.200 -0.125 0.000 0.829 168 S HN 0.241 nan 8.310 nan 0.000 0.467 169 L N 1.323 122.446 121.223 -0.167 0.000 2.056 169 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 169 L C 3.268 179.914 176.870 -0.373 0.000 1.078 169 L CA 1.065 55.702 54.840 -0.337 0.000 0.749 169 L CB -0.997 40.859 42.059 -0.338 0.000 0.901 169 L HN 0.470 nan 8.230 nan 0.000 0.433 170 A N -0.387 122.356 122.820 -0.128 0.000 1.908 170 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 170 A C 2.200 179.793 177.584 0.014 0.000 1.181 170 A CA 1.793 53.821 52.037 -0.015 0.000 0.627 170 A CB -0.910 18.133 19.000 0.070 0.000 0.818 170 A HN 0.464 nan 8.150 nan 0.000 0.445 171 Y N 1.347 121.572 120.300 -0.126 0.000 2.089 171 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 171 Y C 2.207 178.129 175.900 0.036 0.000 1.139 171 Y CA 2.135 60.180 58.100 -0.092 0.000 1.123 171 Y CB -0.428 37.861 38.460 -0.285 0.000 0.980 171 Y HN 0.424 nan 8.280 nan 0.000 0.493 172 I N -2.124 118.496 120.570 0.083 0.000 2.226 172 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 172 I C 2.074 178.330 176.117 0.232 0.000 1.100 172 I CA 2.131 63.544 61.300 0.187 0.000 1.374 172 I CB -1.104 37.100 38.000 0.340 0.000 1.057 172 I HN 0.265 nan 8.210 nan 0.000 0.413 173 H N 1.422 120.527 119.070 0.058 0.000 2.456 173 H HA -0.120 4.436 4.556 -0.000 0.000 0.296 173 H C 2.630 177.931 175.328 -0.046 0.000 1.079 173 H CA 1.208 57.279 56.048 0.039 0.000 1.322 173 H CB 0.020 29.816 29.762 0.055 0.000 1.388 173 H HN 0.600 nan 8.280 nan 0.000 0.538 174 S N 0.538 116.204 115.700 -0.057 0.000 2.469 174 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 174 S C 1.307 175.674 174.600 -0.388 0.000 0.998 174 S CA 0.860 58.900 58.200 -0.266 0.000 0.957 174 S CB -0.365 62.588 63.200 -0.411 0.000 0.764 174 S HN 0.242 nan 8.310 nan 0.000 0.514 175 F N 1.621 121.517 119.950 -0.091 0.000 2.727 175 F HA 0.456 4.983 4.527 -0.000 0.000 0.302 175 F C 1.918 177.698 175.800 -0.033 0.000 1.097 175 F CA -0.308 57.642 58.000 -0.084 0.000 1.330 175 F CB -0.007 38.913 39.000 -0.134 0.000 1.084 175 F HN 0.362 nan 8.300 nan 0.000 0.578 176 G N 1.112 109.985 108.800 0.122 0.000 2.143 176 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.249 176 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.249 176 G C 0.221 175.177 174.900 0.094 0.000 0.981 176 G CA -0.099 45.047 45.100 0.076 0.000 0.665 176 G HN 0.306 nan 8.290 nan 0.000 0.528 177 I N 0.665 121.336 120.570 0.168 0.000 2.342 177 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 177 I C 0.808 177.076 176.117 0.251 0.000 1.010 177 I CA -0.736 60.674 61.300 0.183 0.000 1.308 177 I CB 1.397 39.515 38.000 0.197 0.000 1.400 177 I HN 0.201 nan 8.210 nan 0.000 0.488 178 C N 6.727 126.136 119.300 0.181 0.000 2.303 178 C HA 0.258 4.718 4.460 -0.000 0.000 0.326 178 C C 1.800 176.928 174.990 0.229 0.000 1.285 178 C CA -0.405 58.737 59.018 0.206 0.000 1.675 178 C CB 0.242 28.054 27.740 0.120 0.000 2.289 178 C HN 0.879 nan 8.230 nan 0.000 0.512 179 H N 3.642 122.814 119.070 0.170 0.000 2.326 179 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 179 H C 1.545 176.867 175.328 -0.010 0.000 1.081 179 H CA 2.478 58.536 56.048 0.018 0.000 1.334 179 H CB 0.192 29.896 29.762 -0.096 0.000 1.385 179 H HN 0.920 nan 8.280 nan 0.000 0.504 180 R N -1.076 119.541 120.500 0.195 0.000 3.749 180 R HA -0.179 4.161 4.340 -0.000 0.000 0.476 180 R C -0.167 176.203 176.300 0.117 0.000 0.814 180 R CA 1.378 57.539 56.100 0.102 0.000 1.494 180 R CB -1.484 28.839 30.300 0.038 0.000 2.164 180 R HN 0.314 nan 8.270 nan 0.000 0.473 181 D N 0.271 120.838 120.400 0.279 0.000 2.895 181 D HA 0.202 4.842 4.640 -0.000 0.000 0.350 181 D C -0.448 175.909 176.300 0.095 0.000 1.389 181 D CA -0.313 53.796 54.000 0.183 0.000 0.812 181 D CB 0.339 41.189 40.800 0.084 0.000 1.164 181 D HN 0.069 nan 8.370 nan 0.000 0.455 182 I N 2.462 123.016 120.570 -0.026 0.000 2.662 182 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 182 I C 0.672 176.616 176.117 -0.288 0.000 1.161 182 I CA 0.699 61.840 61.300 -0.265 0.000 1.415 182 I CB -0.462 37.410 38.000 -0.214 0.000 1.385 182 I HN 0.234 nan 8.210 nan 0.000 0.552 183 K N 6.214 126.364 120.400 -0.417 0.000 2.597 183 K HA 0.452 4.772 4.320 -0.000 0.000 0.282 183 K C -2.900 173.442 176.600 -0.430 0.000 0.975 183 K CA -1.320 54.549 56.287 -0.697 0.000 0.867 183 K CB 1.268 33.372 32.500 -0.660 0.000 1.465 183 K HN -0.100 nan 8.250 nan 0.000 0.417 184 P HA -0.201 nan 4.420 nan 0.000 0.217 184 P C 0.662 177.935 177.300 -0.045 0.000 1.148 184 P CA 1.411 64.455 63.100 -0.093 0.000 0.828 184 P CB 0.147 31.909 31.700 0.104 0.000 0.783 185 Q N -1.485 118.256 119.800 -0.098 0.000 2.364 185 Q HA -0.040 4.299 4.340 -0.000 0.000 0.207 185 Q C 1.015 176.935 176.000 -0.133 0.000 0.970 185 Q CA 0.845 56.569 55.803 -0.132 0.000 0.888 185 Q CB -0.476 28.113 28.738 -0.248 0.000 0.951 185 Q HN 0.250 nan 8.270 nan 0.000 0.469 186 N N -0.469 118.131 118.700 -0.167 0.000 2.235 186 N HA 0.153 4.893 4.740 -0.000 0.000 0.209 186 N C -0.920 174.473 175.510 -0.194 0.000 1.122 186 N CA 0.204 53.148 53.050 -0.176 0.000 0.845 186 N CB 0.743 39.116 38.487 -0.189 0.000 1.004 186 N HN 0.160 nan 8.380 nan 0.000 0.499 187 L N 1.521 122.637 121.223 -0.178 0.000 2.324 187 L HA 0.451 4.791 4.340 -0.000 0.000 0.274 187 L C -0.330 176.433 176.870 -0.178 0.000 1.012 187 L CA -0.479 54.248 54.840 -0.189 0.000 0.859 187 L CB 1.324 43.260 42.059 -0.205 0.000 1.224 187 L HN -0.213 nan 8.230 nan 0.000 0.429 188 L N 4.328 125.451 121.223 -0.166 0.000 2.375 188 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 188 L C -0.319 176.422 176.870 -0.215 0.000 1.107 188 L CA -0.376 54.361 54.840 -0.172 0.000 0.806 188 L CB 1.238 43.208 42.059 -0.149 0.000 1.146 188 L HN 0.460 nan 8.230 nan 0.000 0.447 189 L N 1.945 123.030 121.223 -0.229 0.000 2.422 189 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 189 L C -0.882 175.883 176.870 -0.175 0.000 0.984 189 L CA -0.578 54.107 54.840 -0.258 0.000 0.819 189 L CB 2.568 44.408 42.059 -0.365 0.000 1.330 189 L HN 0.538 nan 8.230 nan 0.000 0.410 190 D N 4.312 124.644 120.400 -0.114 0.000 2.412 190 D HA 0.223 4.863 4.640 -0.000 0.000 0.224 190 D C -1.748 174.541 176.300 -0.019 0.000 1.093 190 D CA -1.746 52.212 54.000 -0.070 0.000 0.850 190 D CB 2.100 42.872 40.800 -0.045 0.000 1.046 190 D HN 0.205 nan 8.370 nan 0.000 0.507 191 P HA -0.141 nan 4.420 nan 0.000 0.216 191 P C 0.620 177.939 177.300 0.032 0.000 1.150 191 P CA 0.997 64.091 63.100 -0.010 0.000 0.843 191 P CB 0.631 32.306 31.700 -0.042 0.000 0.787 192 D N -0.836 119.582 120.400 0.030 0.000 2.162 192 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 192 D C 1.932 178.270 176.300 0.064 0.000 0.967 192 D CA 1.897 55.924 54.000 0.046 0.000 0.840 192 D CB -0.795 40.023 40.800 0.029 0.000 0.972 192 D HN 0.310 nan 8.370 nan 0.000 0.482 193 T N -2.469 112.118 114.554 0.055 0.000 3.065 193 T HA 0.435 4.785 4.350 -0.000 0.000 0.252 193 T C 1.301 176.055 174.700 0.090 0.000 1.099 193 T CA 0.669 62.801 62.100 0.053 0.000 1.063 193 T CB 0.326 69.208 68.868 0.023 0.000 0.948 193 T HN 0.157 nan 8.240 nan 0.000 0.506 194 A N 0.070 122.981 122.820 0.152 0.000 2.860 194 A HA -0.091 4.229 4.320 -0.000 0.000 0.267 194 A C 0.380 178.109 177.584 0.242 0.000 1.421 194 A CA 0.640 52.848 52.037 0.284 0.000 0.831 194 A CB -2.649 16.517 19.000 0.277 0.000 1.041 194 A HN 0.613 nan 8.150 nan 0.000 0.623 195 V N 0.133 120.112 119.914 0.108 0.000 2.498 195 V HA 0.540 4.660 4.120 -0.000 0.000 0.279 195 V C 0.513 176.605 176.094 -0.005 0.000 1.048 195 V CA 0.477 62.803 62.300 0.043 0.000 0.967 195 V CB 1.543 33.361 31.823 -0.008 0.000 0.988 195 V HN 0.664 nan 8.190 nan 0.000 0.473 196 L N 5.815 127.033 121.223 -0.009 0.000 2.329 196 L HA 0.651 4.991 4.340 -0.000 0.000 0.279 196 L C -0.451 176.378 176.870 -0.068 0.000 1.014 196 L CA -0.382 54.403 54.840 -0.092 0.000 0.814 196 L CB 1.433 43.440 42.059 -0.087 0.000 1.257 196 L HN 0.573 nan 8.230 nan 0.000 0.424 197 K N 4.821 125.167 120.400 -0.091 0.000 2.471 197 K HA 0.398 4.718 4.320 -0.000 0.000 0.252 197 K C -1.383 175.185 176.600 -0.055 0.000 0.938 197 K CA -0.794 55.464 56.287 -0.049 0.000 0.796 197 K CB 2.248 34.723 32.500 -0.043 0.000 1.161 197 K HN 0.401 nan 8.250 nan 0.000 0.425 198 L N 4.130 125.345 121.223 -0.014 0.000 2.416 198 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 198 L C -0.259 176.667 176.870 0.094 0.000 1.161 198 L CA 0.253 55.076 54.840 -0.029 0.000 0.845 198 L CB 0.162 42.227 42.059 0.010 0.000 1.119 198 L HN 0.927 nan 8.230 nan 0.000 0.464 199 C N 1.852 121.148 119.300 -0.005 0.000 3.307 199 C HA 0.703 5.163 4.460 -0.000 0.000 0.350 199 C C 0.114 175.065 174.990 -0.065 0.000 1.549 199 C CA -0.411 58.648 59.018 0.067 0.000 1.396 199 C CB 1.180 28.918 27.740 -0.004 0.000 1.970 199 C HN 0.943 nan 8.230 nan 0.000 0.441 200 D N -0.645 119.722 120.400 -0.056 0.000 2.760 200 D HA -0.178 4.462 4.640 -0.000 0.000 0.244 200 D C -0.302 175.787 176.300 -0.352 0.000 1.123 200 D CA 0.383 54.275 54.000 -0.179 0.000 0.719 200 D CB -1.479 39.196 40.800 -0.208 0.000 1.045 200 D HN 0.599 nan 8.370 nan 0.000 0.426 201 F N -0.463 119.389 119.950 -0.163 0.000 2.716 201 F HA 0.261 4.788 4.527 -0.000 0.000 0.301 201 F C 2.381 178.055 175.800 -0.210 0.000 1.210 201 F CA 0.465 58.322 58.000 -0.238 0.000 1.422 201 F CB 0.057 38.979 39.000 -0.129 0.000 1.073 201 F HN 0.324 nan 8.300 nan 0.000 0.525 202 G N -0.767 107.955 108.800 -0.130 0.000 2.471 202 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 202 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 202 G C 1.630 176.484 174.900 -0.075 0.000 1.125 202 G CA 0.906 45.960 45.100 -0.077 0.000 0.775 202 G HN 0.375 nan 8.290 nan 0.000 0.548 203 S N -0.054 115.553 115.700 -0.154 0.000 2.512 203 S HA 0.513 4.983 4.470 -0.000 0.000 0.216 203 S C 1.285 175.819 174.600 -0.109 0.000 1.006 203 S CA 0.050 58.184 58.200 -0.110 0.000 0.915 203 S CB 0.506 63.641 63.200 -0.109 0.000 0.824 203 S HN 0.593 nan 8.310 nan 0.000 0.497 204 A N 2.227 124.948 122.820 -0.165 0.000 2.531 204 A HA 0.440 4.760 4.320 -0.000 0.000 0.236 204 A C 0.233 177.830 177.584 0.023 0.000 1.062 204 A CA 0.485 52.489 52.037 -0.055 0.000 0.760 204 A CB 0.081 19.130 19.000 0.083 0.000 0.995 204 A HN 0.347 nan 8.150 nan 0.000 0.501 205 K N 1.128 121.561 120.400 0.054 0.000 2.562 205 K HA 0.216 4.536 4.320 -0.000 0.000 0.267 205 K C -0.962 175.668 176.600 0.050 0.000 0.938 205 K CA -0.559 55.753 56.287 0.041 0.000 0.840 205 K CB 1.369 33.884 32.500 0.025 0.000 1.390 205 K HN 0.777 nan 8.250 nan 0.000 0.428 206 Q N 3.876 123.695 119.800 0.031 0.000 2.296 206 Q HA 0.181 4.521 4.340 -0.000 0.000 0.263 206 Q C -0.794 175.206 176.000 0.001 0.000 1.026 206 Q CA 0.009 55.828 55.803 0.028 0.000 0.912 206 Q CB 0.520 29.270 28.738 0.020 0.000 1.198 206 Q HN 0.488 nan 8.270 nan 0.000 0.407 207 L N 4.225 125.444 121.223 -0.006 0.000 2.265 207 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 207 L C -0.365 176.477 176.870 -0.047 0.000 1.058 207 L CA -0.655 54.157 54.840 -0.047 0.000 0.809 207 L CB 1.141 43.164 42.059 -0.060 0.000 1.179 207 L HN 0.249 nan 8.230 nan 0.000 0.429 208 V N 2.704 122.582 119.914 -0.059 0.000 2.384 208 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 208 V C 0.776 176.834 176.094 -0.060 0.000 1.020 208 V CA -0.753 61.519 62.300 -0.047 0.000 0.850 208 V CB 1.329 33.131 31.823 -0.035 0.000 0.987 208 V HN 0.905 nan 8.190 nan 0.000 0.436 209 R N 2.667 123.138 120.500 -0.049 0.000 2.537 209 R HA 0.427 4.767 4.340 -0.000 0.000 0.281 209 R C 1.552 177.824 176.300 -0.047 0.000 0.988 209 R CA 0.887 56.958 56.100 -0.049 0.000 1.077 209 R CB -1.061 29.219 30.300 -0.033 0.000 0.932 209 R HN 2.220 nan 8.270 nan 0.000 0.409 210 G N 0.585 109.352 108.800 -0.055 0.000 2.241 210 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 210 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 210 G C 0.153 175.020 174.900 -0.055 0.000 0.998 210 G CA 0.371 45.443 45.100 -0.047 0.000 0.621 210 G HN 0.807 nan 8.290 nan 0.000 0.519 211 E N 2.269 122.427 120.200 -0.069 0.000 2.200 211 E HA 0.443 4.793 4.350 -0.000 0.000 0.283 211 E C -2.195 174.340 176.600 -0.108 0.000 1.015 211 E CA -1.692 54.663 56.400 -0.074 0.000 0.819 211 E CB 1.646 31.305 29.700 -0.068 0.000 1.081 211 E HN 0.265 nan 8.360 nan 0.000 0.397 212 P HA 0.168 nan 4.420 nan 0.000 0.277 212 P C -0.866 176.348 177.300 -0.143 0.000 1.240 212 P CA -0.439 62.591 63.100 -0.118 0.000 0.798 212 P CB 0.955 32.617 31.700 -0.065 0.000 0.979 213 N N -0.265 118.310 118.700 -0.208 0.000 2.284 213 N HA 0.251 4.991 4.740 -0.000 0.000 0.289 213 N C -0.728 174.745 175.510 -0.062 0.000 1.179 213 N CA -0.642 52.298 53.050 -0.183 0.000 0.774 213 N CB 2.563 40.851 38.487 -0.332 0.000 1.548 213 N HN 0.253 nan 8.380 nan 0.000 0.473 214 V N 0.168 120.029 119.914 -0.088 0.000 2.673 214 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 214 V C 1.226 177.258 176.094 -0.103 0.000 1.046 214 V CA 0.211 62.361 62.300 -0.251 0.000 1.126 214 V CB 0.528 31.855 31.823 -0.827 0.000 0.934 214 V HN 0.812 nan 8.190 nan 0.000 0.487 215 S N 2.828 118.494 115.700 -0.056 0.000 2.593 215 S HA 0.044 4.514 4.470 -0.000 0.000 0.217 215 S C 0.972 175.559 174.600 -0.021 0.000 0.966 215 S CA 0.570 58.782 58.200 0.020 0.000 0.914 215 S CB -0.681 62.577 63.200 0.097 0.000 0.776 215 S HN 1.190 nan 8.310 nan 0.000 0.523 216 Y N -0.409 119.911 120.300 0.032 0.000 2.493 216 Y HA 0.662 5.212 4.550 -0.000 0.000 0.275 216 Y C 0.269 176.170 175.900 0.003 0.000 1.183 216 Y CA -1.853 56.253 58.100 0.009 0.000 1.258 216 Y CB -0.757 37.712 38.460 0.015 0.000 1.108 216 Y HN 0.085 nan 8.280 nan 0.000 0.521 217 I N 0.182 120.713 120.570 -0.065 0.000 3.110 217 I HA 0.346 4.516 4.170 -0.000 0.000 0.314 217 I C 0.345 176.456 176.117 -0.011 0.000 1.020 217 I CA 0.102 61.385 61.300 -0.027 0.000 1.169 217 I CB 0.997 38.942 38.000 -0.092 0.000 1.437 217 I HN 0.424 nan 8.210 nan 0.000 0.595 218 C N 1.842 121.152 119.300 0.017 0.000 0.168 218 C HA -0.135 4.325 4.460 -0.000 0.000 0.017 218 C C 0.122 175.159 174.990 0.079 0.000 0.171 218 C CA -0.587 58.461 59.018 0.050 0.000 0.499 218 C CB -1.880 25.876 27.740 0.027 0.000 3.212 218 C HN 0.835 nan 8.230 nan 0.000 1.118 219 S N 3.981 119.758 115.700 0.129 0.000 2.586 219 S HA 0.761 5.231 4.470 -0.000 0.000 0.274 219 S C 0.564 175.255 174.600 0.151 0.000 1.281 219 S CA 0.081 58.359 58.200 0.130 0.000 1.035 219 S CB 1.242 64.520 63.200 0.131 0.000 0.962 219 S HN 1.437 nan 8.310 nan 0.000 0.512 220 R N 1.084 121.583 120.500 -0.001 0.000 2.500 220 R HA 0.031 4.371 4.340 -0.000 0.000 0.281 220 R C 0.123 176.290 176.300 -0.222 0.000 0.953 220 R CA 0.693 56.715 56.100 -0.131 0.000 1.108 220 R CB -1.597 28.523 30.300 -0.300 0.000 0.901 220 R HN 0.892 nan 8.270 nan 0.000 0.410 221 Y N -1.123 119.108 120.300 -0.114 0.000 4.936 221 Y HA -0.269 4.281 4.550 -0.000 0.000 0.266 221 Y C 0.294 175.798 175.900 -0.660 0.000 0.909 221 Y CA 1.233 59.102 58.100 -0.386 0.000 1.828 221 Y CB -2.707 35.282 38.460 -0.784 0.000 1.283 221 Y HN 0.857 nan 8.280 nan 0.000 0.511 222 Y N -1.525 118.991 120.300 0.360 0.000 2.515 222 Y HA 0.317 4.867 4.550 -0.000 0.000 0.267 222 Y C 1.023 177.149 175.900 0.377 0.000 1.058 222 Y CA -1.113 57.193 58.100 0.343 0.000 1.231 222 Y CB 0.290 38.880 38.460 0.216 0.000 1.350 222 Y HN -0.164 nan 8.280 nan 0.000 0.554 223 R N 1.908 122.596 120.500 0.313 0.000 2.449 223 R HA 0.451 4.791 4.340 -0.000 0.000 0.296 223 R C 0.371 176.603 176.300 -0.113 0.000 1.047 223 R CA 0.076 56.244 56.100 0.114 0.000 1.018 223 R CB 0.474 30.782 30.300 0.014 0.000 0.962 223 R HN 0.144 nan 8.270 nan 0.000 0.428 224 A N 5.880 128.502 122.820 -0.330 0.000 2.483 224 A HA 0.127 4.447 4.320 -0.000 0.000 0.238 224 A C -1.147 175.988 177.584 -0.747 0.000 1.070 224 A CA -1.241 50.222 52.037 -0.957 0.000 0.770 224 A CB 0.037 18.780 19.000 -0.427 0.000 1.008 224 A HN 0.590 nan 8.150 nan 0.000 0.497 225 P HA -0.235 nan 4.420 nan 0.000 0.218 225 P C 1.086 178.303 177.300 -0.138 0.000 1.148 225 P CA 1.668 64.489 63.100 -0.466 0.000 0.822 225 P CB 0.033 31.555 31.700 -0.297 0.000 0.784 226 E N 0.713 120.868 120.200 -0.074 0.000 2.153 226 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 226 E C 2.161 178.778 176.600 0.028 0.000 0.988 226 E CA 0.965 57.412 56.400 0.078 0.000 0.811 226 E CB -1.266 28.474 29.700 0.066 0.000 0.746 226 E HN 0.296 nan 8.360 nan 0.000 0.466 227 L N 0.540 121.690 121.223 -0.121 0.000 2.072 227 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 227 L C 2.851 179.665 176.870 -0.093 0.000 1.079 227 L CA 0.906 55.661 54.840 -0.142 0.000 0.752 227 L CB -0.430 41.487 42.059 -0.236 0.000 0.906 227 L HN 0.043 nan 8.230 nan 0.000 0.436 228 I N -0.690 119.778 120.570 -0.170 0.000 2.208 228 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 228 I C 2.123 178.128 176.117 -0.187 0.000 1.097 228 I CA 1.531 62.698 61.300 -0.222 0.000 1.363 228 I CB -0.362 37.417 38.000 -0.369 0.000 1.051 228 I HN 0.107 nan 8.210 nan 0.000 0.413 229 F N 1.131 121.043 119.950 -0.063 0.000 2.771 229 F HA 0.087 4.614 4.527 -0.000 0.000 0.299 229 F C 1.874 177.664 175.800 -0.016 0.000 1.177 229 F CA 0.884 58.858 58.000 -0.042 0.000 1.450 229 F CB -0.728 38.241 39.000 -0.053 0.000 1.114 229 F HN 0.249 nan 8.300 nan 0.000 0.587 230 G N 0.004 108.886 108.800 0.137 0.000 2.137 230 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.237 230 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.237 230 G C 0.365 175.337 174.900 0.121 0.000 1.002 230 G CA -0.160 45.008 45.100 0.112 0.000 0.702 230 G HN 0.646 nan 8.290 nan 0.000 0.515 231 A N -0.030 122.875 122.820 0.141 0.000 2.462 231 A HA 0.687 5.007 4.320 -0.000 0.000 0.243 231 A C 1.484 179.204 177.584 0.228 0.000 1.076 231 A CA 1.428 53.558 52.037 0.155 0.000 0.773 231 A CB 0.366 19.465 19.000 0.165 0.000 1.010 231 A HN 1.591 nan 8.150 nan 0.000 0.493 232 T N -1.947 112.682 114.554 0.124 0.000 3.040 232 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 232 T C 0.241 174.841 174.700 -0.168 0.000 1.005 232 T CA 0.569 62.687 62.100 0.029 0.000 0.906 232 T CB 0.002 68.871 68.868 0.003 0.000 1.082 232 T HN 0.667 nan 8.240 nan 0.000 0.531 233 D N 1.078 121.425 120.400 -0.088 0.000 2.427 233 D HA 0.083 4.723 4.640 -0.000 0.000 0.224 233 D C 0.367 176.598 176.300 -0.115 0.000 1.157 233 D CA -0.823 53.097 54.000 -0.132 0.000 0.828 233 D CB -1.010 39.759 40.800 -0.051 0.000 0.974 233 D HN 0.631 nan 8.370 nan 0.000 0.498 234 Y N 0.568 120.861 120.300 -0.011 0.000 2.385 234 Y HA 0.440 4.990 4.550 -0.000 0.000 0.346 234 Y C 0.977 176.870 175.900 -0.011 0.000 1.270 234 Y CA -0.851 57.246 58.100 -0.006 0.000 1.472 234 Y CB 0.049 38.506 38.460 -0.005 0.000 1.354 234 Y HN -0.050 nan 8.280 nan 0.000 0.611 235 T N -2.616 112.063 114.554 0.208 0.000 2.844 235 T HA 0.316 4.666 4.350 -0.000 0.000 0.274 235 T C 0.789 175.572 174.700 0.138 0.000 0.991 235 T CA -0.408 61.751 62.100 0.098 0.000 0.983 235 T CB 0.975 69.872 68.868 0.047 0.000 1.310 235 T HN 0.631 nan 8.240 nan 0.000 0.596 236 S N 0.697 116.381 115.700 -0.027 0.000 2.469 236 S HA -0.064 4.406 4.470 -0.000 0.000 0.238 236 S C 2.142 176.721 174.600 -0.035 0.000 0.998 236 S CA 1.094 59.174 58.200 -0.201 0.000 0.957 236 S CB -0.781 61.965 63.200 -0.756 0.000 0.764 236 S HN 0.879 nan 8.310 nan 0.000 0.514 237 S N 2.169 117.914 115.700 0.074 0.000 2.500 237 S HA -0.091 4.379 4.470 -0.000 0.000 0.239 237 S C 1.751 176.488 174.600 0.229 0.000 0.989 237 S CA 0.826 59.131 58.200 0.176 0.000 0.951 237 S CB -1.014 62.284 63.200 0.163 0.000 0.759 237 S HN 0.773 nan 8.310 nan 0.000 0.523 238 I N -0.384 120.295 120.570 0.183 0.000 2.361 238 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 238 I C 1.578 177.844 176.117 0.249 0.000 1.133 238 I CA 1.642 63.039 61.300 0.162 0.000 1.413 238 I CB -0.521 37.471 38.000 -0.015 0.000 1.073 238 I HN -0.026 nan 8.210 nan 0.000 0.424 239 D N 1.427 121.984 120.400 0.262 0.000 2.178 239 D HA -0.094 4.545 4.640 -0.000 0.000 0.202 239 D C 2.488 178.962 176.300 0.291 0.000 0.974 239 D CA 1.245 55.412 54.000 0.279 0.000 0.841 239 D CB -0.165 40.868 40.800 0.389 0.000 0.953 239 D HN 0.330 nan 8.370 nan 0.000 0.478 240 V N 0.732 120.857 119.914 0.353 0.000 2.427 240 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 240 V C 2.129 178.423 176.094 0.334 0.000 1.051 240 V CA 1.054 63.573 62.300 0.366 0.000 1.048 240 V CB -0.376 31.646 31.823 0.332 0.000 0.666 240 V HN 0.391 nan 8.190 nan 0.000 0.456 241 W N 1.197 122.611 121.300 0.190 0.000 2.354 241 W HA -0.208 4.452 4.660 -0.000 0.000 0.315 241 W C 2.495 179.138 176.519 0.206 0.000 1.206 241 W CA 2.106 59.562 57.345 0.186 0.000 1.290 241 W CB -0.591 28.963 29.460 0.157 0.000 1.152 241 W HN 0.323 nan 8.180 nan 0.000 0.489 242 S N 1.153 117.125 115.700 0.453 0.000 2.374 242 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 242 S C 2.131 176.831 174.600 0.167 0.000 1.037 242 S CA 2.006 60.417 58.200 0.353 0.000 1.024 242 S CB -0.913 62.452 63.200 0.275 0.000 0.861 242 S HN 0.384 nan 8.310 nan 0.000 0.456 243 A N 1.437 124.309 122.820 0.086 0.000 1.933 243 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 243 A C 2.350 179.937 177.584 0.005 0.000 1.175 243 A CA 1.693 53.699 52.037 -0.052 0.000 0.628 243 A CB -1.386 17.496 19.000 -0.195 0.000 0.814 243 A HN 0.527 nan 8.150 nan 0.000 0.444 244 G N -0.926 107.898 108.800 0.040 0.000 2.422 244 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 244 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 244 G C 1.550 176.385 174.900 -0.107 0.000 1.146 244 G CA 1.298 46.362 45.100 -0.059 0.000 0.769 244 G HN 0.523 nan 8.290 nan 0.000 0.547 245 C N -0.099 119.151 119.300 -0.085 0.000 2.425 245 C HA 0.012 4.472 4.460 -0.000 0.000 0.277 245 C C 3.060 178.123 174.990 0.122 0.000 1.280 245 C CA 0.683 59.702 59.018 0.002 0.000 1.744 245 C CB -0.856 26.996 27.740 0.187 0.000 1.989 245 C HN 0.296 nan 8.230 nan 0.000 0.491 246 V N 0.878 120.885 119.914 0.154 0.000 2.307 246 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 246 V C 2.364 178.492 176.094 0.056 0.000 1.045 246 V CA 1.922 64.291 62.300 0.114 0.000 1.024 246 V CB -0.827 30.993 31.823 -0.005 0.000 0.651 246 V HN 0.508 nan 8.190 nan 0.000 0.449 247 L N 1.276 122.506 121.223 0.013 0.000 1.989 247 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 247 L C 2.463 179.313 176.870 -0.032 0.000 1.071 247 L CA 2.596 57.428 54.840 -0.014 0.000 0.749 247 L CB -1.097 40.932 42.059 -0.050 0.000 0.890 247 L HN 0.213 nan 8.230 nan 0.000 0.431 248 A N -0.871 121.944 122.820 -0.008 0.000 1.908 248 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 248 A C 2.340 179.999 177.584 0.125 0.000 1.181 248 A CA 1.896 54.011 52.037 0.130 0.000 0.627 248 A CB -0.826 18.227 19.000 0.088 0.000 0.818 248 A HN 0.676 nan 8.150 nan 0.000 0.445 249 E N -0.193 120.037 120.200 0.049 0.000 2.077 249 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 249 E C 1.900 178.536 176.600 0.061 0.000 0.989 249 E CA 1.062 57.491 56.400 0.049 0.000 0.800 249 E CB -0.205 29.554 29.700 0.098 0.000 0.746 249 E HN 0.641 nan 8.360 nan 0.000 0.452 250 L N 0.488 121.746 121.223 0.059 0.000 2.141 250 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 250 L C 2.458 179.345 176.870 0.028 0.000 1.094 250 L CA 0.672 55.539 54.840 0.045 0.000 0.763 250 L CB -0.261 41.834 42.059 0.062 0.000 0.908 250 L HN 0.268 nan 8.230 nan 0.000 0.437 251 L N -0.822 120.417 121.223 0.027 0.000 2.072 251 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 251 L C 2.373 179.324 176.870 0.136 0.000 1.079 251 L CA 1.001 55.850 54.840 0.016 0.000 0.752 251 L CB -0.258 41.701 42.059 -0.166 0.000 0.906 251 L HN 0.245 nan 8.230 nan 0.000 0.436 252 L N -0.775 120.558 121.223 0.185 0.000 2.209 252 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 252 L C 1.582 178.484 176.870 0.053 0.000 1.094 252 L CA 0.899 55.815 54.840 0.126 0.000 0.790 252 L CB -0.393 41.692 42.059 0.043 0.000 0.932 252 L HN 0.486 nan 8.230 nan 0.000 0.447 253 G N 0.041 108.866 108.800 0.042 0.000 2.157 253 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.239 253 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.239 253 G C 0.056 174.960 174.900 0.007 0.000 0.982 253 G CA 0.344 45.462 45.100 0.029 0.000 0.650 253 G HN 0.500 nan 8.290 nan 0.000 0.527 254 Q N -1.700 118.093 119.800 -0.012 0.000 2.633 254 Q HA 0.634 4.974 4.340 -0.000 0.000 0.289 254 Q C -3.393 172.552 176.000 -0.092 0.000 0.940 254 Q CA -2.173 53.603 55.803 -0.045 0.000 0.785 254 Q CB 1.306 30.004 28.738 -0.066 0.000 1.467 254 Q HN 0.087 nan 8.270 nan 0.000 0.401 255 P HA 0.072 nan 4.420 nan 0.000 0.268 255 P C -0.025 177.077 177.300 -0.331 0.000 1.204 255 P CA 0.028 62.959 63.100 -0.282 0.000 0.768 255 P CB 0.617 31.937 31.700 -0.633 0.000 0.842 256 I N 1.891 122.228 120.570 -0.388 0.000 2.353 256 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 256 I C 0.107 175.887 176.117 -0.562 0.000 1.119 256 I CA 1.163 62.121 61.300 -0.570 0.000 1.417 256 I CB 0.178 37.684 38.000 -0.823 0.000 1.078 256 I HN 0.101 nan 8.210 nan 0.000 0.421 257 F N 2.894 122.744 119.950 -0.165 0.000 2.438 257 F HA 0.457 4.984 4.527 -0.000 0.000 0.315 257 F C -2.190 173.504 175.800 -0.177 0.000 1.258 257 F CA -3.408 54.527 58.000 -0.108 0.000 1.180 257 F CB -0.610 38.414 39.000 0.040 0.000 1.412 257 F HN -0.048 nan 8.300 nan 0.000 0.544 258 P HA 0.590 nan 4.420 nan 0.000 0.275 258 P C 0.019 177.355 177.300 0.060 0.000 1.266 258 P CA -0.182 62.745 63.100 -0.289 0.000 0.793 258 P CB 1.879 33.349 31.700 -0.382 0.000 1.074 259 G N -0.038 108.890 108.800 0.213 0.000 2.277 259 G HA2 0.029 3.989 3.960 -0.000 0.000 0.272 259 G HA3 0.029 3.989 3.960 -0.000 0.000 0.272 259 G C -0.428 174.579 174.900 0.178 0.000 1.692 259 G CA -0.506 44.688 45.100 0.157 0.000 0.926 259 G HN 0.344 nan 8.290 nan 0.000 0.720 260 D N -0.208 120.254 120.400 0.104 0.000 2.349 260 D HA 0.166 4.806 4.640 -0.000 0.000 0.215 260 D C 1.542 177.859 176.300 0.030 0.000 1.016 260 D CA 1.376 55.414 54.000 0.062 0.000 0.870 260 D CB 0.649 41.478 40.800 0.048 0.000 0.917 260 D HN 0.755 nan 8.370 nan 0.000 0.524 261 S N -2.008 113.708 115.700 0.028 0.000 2.627 261 S HA 0.566 5.035 4.470 -0.000 0.000 0.283 261 S C 1.283 175.877 174.600 -0.010 0.000 1.127 261 S CA -0.396 57.806 58.200 0.004 0.000 0.863 261 S CB 1.876 65.076 63.200 -0.001 0.000 1.121 261 S HN -0.046 nan 8.310 nan 0.000 0.479 262 G N 0.874 109.653 108.800 -0.036 0.000 2.446 262 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 262 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 262 G C 1.226 176.065 174.900 -0.101 0.000 1.168 262 G CA 1.088 46.138 45.100 -0.083 0.000 0.771 262 G HN 0.692 nan 8.290 nan 0.000 0.551 263 V N 1.264 121.135 119.914 -0.072 0.000 2.282 263 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 263 V C 2.659 178.727 176.094 -0.043 0.000 1.057 263 V CA 2.466 64.730 62.300 -0.060 0.000 1.032 263 V CB -0.408 31.397 31.823 -0.030 0.000 0.645 263 V HN 0.313 nan 8.190 nan 0.000 0.447 264 D N -0.825 119.563 120.400 -0.019 0.000 2.117 264 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 264 D C 2.318 178.620 176.300 0.004 0.000 0.987 264 D CA 1.216 55.216 54.000 0.000 0.000 0.829 264 D CB -0.231 40.581 40.800 0.020 0.000 0.961 264 D HN 0.543 nan 8.370 nan 0.000 0.460 265 Q N -0.338 119.462 119.800 -0.000 0.000 2.050 265 Q HA -0.105 4.234 4.340 -0.000 0.000 0.202 265 Q C 2.044 178.005 176.000 -0.064 0.000 0.980 265 Q CA 0.615 56.423 55.803 0.009 0.000 0.840 265 Q CB -0.038 28.708 28.738 0.014 0.000 0.898 265 Q HN 0.153 nan 8.270 nan 0.000 0.424 266 L N 0.318 121.470 121.223 -0.120 0.000 2.083 266 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 266 L C 2.425 179.253 176.870 -0.069 0.000 1.083 266 L CA 1.464 56.217 54.840 -0.145 0.000 0.752 266 L CB -1.183 40.751 42.059 -0.208 0.000 0.899 266 L HN 0.242 nan 8.230 nan 0.000 0.433 267 V N -3.225 116.664 119.914 -0.042 0.000 2.343 267 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 267 V C 2.350 178.439 176.094 -0.007 0.000 1.051 267 V CA 1.430 63.721 62.300 -0.015 0.000 1.036 267 V CB -0.818 31.000 31.823 -0.008 0.000 0.654 267 V HN 0.334 nan 8.190 nan 0.000 0.451 268 E N 0.609 120.814 120.200 0.008 0.000 2.110 268 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 268 E C 2.203 178.838 176.600 0.059 0.000 0.988 268 E CA 1.795 58.239 56.400 0.074 0.000 0.804 268 E CB -0.329 29.463 29.700 0.153 0.000 0.745 268 E HN 0.717 nan 8.360 nan 0.000 0.458 269 I N 0.650 121.104 120.570 -0.194 0.000 2.202 269 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 269 I C 2.427 178.462 176.117 -0.137 0.000 1.091 269 I CA 0.868 61.850 61.300 -0.530 0.000 1.368 269 I CB -0.245 37.417 38.000 -0.562 0.000 1.058 269 I HN 0.018 nan 8.210 nan 0.000 0.410 270 I N 0.705 121.279 120.570 0.006 0.000 2.264 270 I HA -0.295 3.874 4.170 -0.000 0.000 0.248 270 I C 2.328 178.458 176.117 0.021 0.000 1.111 270 I CA 1.423 62.775 61.300 0.087 0.000 1.382 270 I CB -0.333 37.709 38.000 0.069 0.000 1.060 270 I HN 0.165 nan 8.210 nan 0.000 0.418 271 K N -0.025 120.369 120.400 -0.010 0.000 2.360 271 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 271 K C 1.913 178.456 176.600 -0.094 0.000 1.046 271 K CA 1.442 57.708 56.287 -0.036 0.000 0.945 271 K CB 0.031 32.513 32.500 -0.029 0.000 0.750 271 K HN 0.410 nan 8.250 nan 0.000 0.464 272 V N -1.696 118.146 119.914 -0.120 0.000 2.806 272 V HA 0.042 4.162 4.120 -0.000 0.000 0.239 272 V C 1.493 177.363 176.094 -0.372 0.000 1.113 272 V CA 0.399 62.508 62.300 -0.318 0.000 1.137 272 V CB -0.069 31.473 31.823 -0.469 0.000 0.865 272 V HN 0.114 nan 8.190 nan 0.000 0.482 273 L N 1.671 122.777 121.223 -0.196 0.000 2.446 273 L HA 0.522 4.862 4.340 -0.000 0.000 0.219 273 L C 1.342 178.272 176.870 0.099 0.000 1.116 273 L CA 0.841 55.634 54.840 -0.078 0.000 0.844 273 L CB -0.843 41.095 42.059 -0.200 0.000 0.970 273 L HN 0.723 nan 8.230 nan 0.000 0.457 274 G N 0.205 109.057 108.800 0.087 0.000 2.756 274 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.678 274 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.678 274 G C -0.189 174.817 174.900 0.177 0.000 1.349 274 G CA -0.636 44.526 45.100 0.104 0.000 0.847 274 G HN 0.002 nan 8.290 nan 0.000 0.548 275 T N 3.680 118.284 114.554 0.082 0.000 2.902 275 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 275 T C -1.414 173.255 174.700 -0.052 0.000 1.012 275 T CA 0.464 62.576 62.100 0.021 0.000 1.151 275 T CB 0.904 69.770 68.868 -0.003 0.000 0.946 275 T HN 0.672 nan 8.240 nan 0.000 0.542 276 P HA 0.119 nan 4.420 nan 0.000 0.271 276 P C 0.313 177.474 177.300 -0.231 0.000 1.220 276 P CA -0.417 62.381 63.100 -0.504 0.000 0.768 276 P CB 0.234 31.438 31.700 -0.827 0.000 0.848 277 T N -0.569 113.900 114.554 -0.143 0.000 2.900 277 T HA 0.277 4.627 4.350 -0.000 0.000 0.307 277 T C 1.776 176.410 174.700 -0.109 0.000 1.065 277 T CA 0.162 62.213 62.100 -0.083 0.000 1.105 277 T CB 0.437 69.289 68.868 -0.028 0.000 0.979 277 T HN 0.470 nan 8.240 nan 0.000 0.544 278 R N 0.995 121.444 120.500 -0.085 0.000 2.117 278 R HA -0.041 4.299 4.340 -0.000 0.000 0.243 278 R C 2.721 178.967 176.300 -0.089 0.000 1.143 278 R CA 2.889 58.935 56.100 -0.091 0.000 0.968 278 R CB -2.202 28.059 30.300 -0.064 0.000 0.863 278 R HN 1.045 nan 8.270 nan 0.000 0.444 279 E N 0.731 120.895 120.200 -0.060 0.000 2.047 279 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 279 E C 2.123 178.693 176.600 -0.050 0.000 0.987 279 E CA 1.397 57.771 56.400 -0.043 0.000 0.799 279 E CB -0.578 29.112 29.700 -0.017 0.000 0.752 279 E HN 0.861 nan 8.360 nan 0.000 0.449 280 Q N -0.716 119.050 119.800 -0.057 0.000 2.124 280 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 280 Q C 2.654 178.577 176.000 -0.128 0.000 0.977 280 Q CA 2.183 57.952 55.803 -0.056 0.000 0.850 280 Q CB -0.675 28.025 28.738 -0.062 0.000 0.901 280 Q HN 0.734 nan 8.270 nan 0.000 0.429 281 I N 0.775 121.219 120.570 -0.209 0.000 2.226 281 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 281 I C 2.566 178.541 176.117 -0.235 0.000 1.100 281 I CA 2.494 63.605 61.300 -0.316 0.000 1.374 281 I CB -2.154 35.645 38.000 -0.336 0.000 1.057 281 I HN 0.390 nan 8.210 nan 0.000 0.413 282 R N 0.393 120.804 120.500 -0.149 0.000 2.081 282 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 282 R C 2.117 178.375 176.300 -0.069 0.000 1.131 282 R CA 1.657 57.696 56.100 -0.102 0.000 0.960 282 R CB -1.656 28.602 30.300 -0.071 0.000 0.856 282 R HN 0.843 nan 8.270 nan 0.000 0.436 283 E N 0.004 120.176 120.200 -0.047 0.000 2.110 283 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 283 E C 2.256 178.857 176.600 0.001 0.000 0.988 283 E CA 1.579 57.975 56.400 -0.008 0.000 0.804 283 E CB -0.128 29.585 29.700 0.022 0.000 0.745 283 E HN 0.572 nan 8.360 nan 0.000 0.458 284 M N -0.128 119.458 119.600 -0.023 0.000 2.288 284 M HA -0.027 4.453 4.480 -0.000 0.000 0.266 284 M C 1.086 177.375 176.300 -0.019 0.000 1.072 284 M CA 0.994 56.295 55.300 0.002 0.000 1.132 284 M CB -0.847 31.758 32.600 0.008 0.000 1.386 284 M HN 0.222 nan 8.290 nan 0.000 0.432 302 T N 0.908 115.649 114.554 0.313 0.000 2.759 302 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 302 T C 1.886 176.687 174.700 0.168 0.000 1.042 302 T CA 2.502 64.740 62.100 0.231 0.000 1.140 302 T CB -0.366 68.591 68.868 0.148 0.000 0.864 302 T HN 0.211 nan 8.240 nan 0.000 0.455 303 K N 0.848 121.300 120.400 0.086 0.000 2.432 303 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 303 K C 2.262 178.834 176.600 -0.047 0.000 1.038 303 K CA 0.604 56.903 56.287 0.020 0.000 0.986 303 K CB -0.976 31.518 32.500 -0.010 0.000 0.782 303 K HN 0.352 nan 8.250 nan 0.000 0.485 304 V N 0.331 120.181 119.914 -0.107 0.000 2.379 304 V HA 0.063 4.183 4.120 -0.000 0.000 0.245 304 V C 0.887 176.709 176.094 -0.454 0.000 1.044 304 V CA 0.860 62.934 62.300 -0.376 0.000 1.036 304 V CB -0.554 30.909 31.823 -0.600 0.000 0.664 304 V HN 0.546 nan 8.190 nan 0.000 0.453 305 F N -0.967 119.002 119.950 0.033 0.000 2.457 305 F HA 0.537 5.064 4.527 -0.000 0.000 0.330 305 F C 0.914 176.716 175.800 0.003 0.000 1.069 305 F CA -1.234 56.772 58.000 0.010 0.000 1.009 305 F CB 0.281 39.285 39.000 0.007 0.000 1.276 305 F HN -0.226 nan 8.300 nan 0.000 0.492 306 R N 1.107 121.732 120.500 0.208 0.000 2.817 306 R HA -0.004 4.336 4.340 -0.000 0.000 0.264 306 R C -1.593 174.766 176.300 0.099 0.000 1.009 306 R CA -0.749 55.417 56.100 0.110 0.000 1.133 306 R CB -0.210 30.142 30.300 0.088 0.000 1.013 306 R HN 0.330 nan 8.270 nan 0.000 0.453 307 P HA -0.190 nan 4.420 nan 0.000 0.216 307 P C 1.017 178.342 177.300 0.042 0.000 1.150 307 P CA 1.706 64.836 63.100 0.051 0.000 0.837 307 P CB 0.147 31.869 31.700 0.035 0.000 0.786 308 R N -0.599 119.922 120.500 0.035 0.000 2.313 308 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 308 R C 1.034 177.340 176.300 0.011 0.000 0.958 308 R CA 0.659 56.772 56.100 0.022 0.000 1.047 308 R CB -1.854 28.457 30.300 0.019 0.000 0.955 308 R HN 0.214 nan 8.270 nan 0.000 0.481 309 T N 3.360 117.921 114.554 0.012 0.000 2.866 309 T HA 0.183 4.533 4.350 -0.000 0.000 0.293 309 T C -2.300 172.367 174.700 -0.055 0.000 1.005 309 T CA -0.549 61.527 62.100 -0.041 0.000 1.162 309 T CB 1.090 69.916 68.868 -0.071 0.000 0.968 309 T HN 0.249 nan 8.240 nan 0.000 0.530 310 P HA 0.087 nan 4.420 nan 0.000 0.263 310 P C -1.633 175.625 177.300 -0.070 0.000 1.195 310 P CA -1.355 61.731 63.100 -0.023 0.000 0.762 310 P CB 0.170 31.904 31.700 0.056 0.000 0.799 311 P HA -0.219 nan 4.420 nan 0.000 0.217 311 P C 1.080 178.340 177.300 -0.067 0.000 1.148 311 P CA 1.599 64.672 63.100 -0.044 0.000 0.828 311 P CB 0.001 31.695 31.700 -0.011 0.000 0.783 312 E N 0.365 120.554 120.200 -0.019 0.000 2.150 312 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 312 E C 2.077 178.571 176.600 -0.177 0.000 0.985 312 E CA 1.319 57.745 56.400 0.042 0.000 0.814 312 E CB -1.278 28.523 29.700 0.169 0.000 0.752 312 E HN 0.223 nan 8.360 nan 0.000 0.466 313 A N 1.861 124.432 122.820 -0.415 0.000 1.873 313 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 313 A C 2.411 179.515 177.584 -0.801 0.000 1.186 313 A CA 1.154 52.559 52.037 -1.053 0.000 0.616 313 A CB -0.680 17.768 19.000 -0.919 0.000 0.823 313 A HN 0.183 nan 8.150 nan 0.000 0.442 314 I N -0.134 120.100 120.570 -0.559 0.000 2.179 314 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 314 I C 2.973 178.829 176.117 -0.433 0.000 1.088 314 I CA 1.089 62.122 61.300 -0.445 0.000 1.357 314 I CB -0.410 37.498 38.000 -0.154 0.000 1.051 314 I HN 0.340 nan 8.210 nan 0.000 0.409 315 A N 0.839 123.485 122.820 -0.290 0.000 1.902 315 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 315 A C 2.269 179.655 177.584 -0.329 0.000 1.181 315 A CA 1.620 53.534 52.037 -0.205 0.000 0.623 315 A CB -0.852 18.143 19.000 -0.009 0.000 0.818 315 A HN 0.382 nan 8.150 nan 0.000 0.443 316 L N 0.009 120.902 121.223 -0.549 0.000 2.012 316 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 316 L C 2.521 179.035 176.870 -0.593 0.000 1.073 316 L CA 2.224 56.564 54.840 -0.832 0.000 0.748 316 L CB -1.123 40.294 42.059 -1.068 0.000 0.891 316 L HN 0.484 nan 8.230 nan 0.000 0.431 317 C N -0.434 118.476 119.300 -0.651 0.000 2.398 317 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 317 C C 3.216 177.716 174.990 -0.817 0.000 1.222 317 C CA 1.356 59.961 59.018 -0.687 0.000 1.746 317 C CB -1.405 25.855 27.740 -0.800 0.000 2.039 317 C HN 0.825 nan 8.230 nan 0.000 0.470 318 S N 0.547 115.618 115.700 -1.049 0.000 2.440 318 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 318 S C 1.720 176.139 174.600 -0.301 0.000 1.010 318 S CA 1.184 58.849 58.200 -0.891 0.000 0.972 318 S CB -0.374 62.347 63.200 -0.799 0.000 0.774 318 S HN 0.576 nan 8.310 nan 0.000 0.501 319 R N 0.328 120.668 120.500 -0.267 0.000 2.280 319 R HA 0.417 4.757 4.340 -0.000 0.000 0.195 319 R C 1.787 178.039 176.300 -0.080 0.000 0.935 319 R CA 0.229 56.260 56.100 -0.116 0.000 1.033 319 R CB -0.528 29.719 30.300 -0.088 0.000 0.964 319 R HN 0.476 nan 8.270 nan 0.000 0.489 320 L N -0.147 120.994 121.223 -0.136 0.000 2.269 320 L HA 0.176 4.516 4.340 -0.000 0.000 0.200 320 L C 0.944 177.796 176.870 -0.029 0.000 1.069 320 L CA 0.383 55.190 54.840 -0.054 0.000 0.804 320 L CB -0.040 41.979 42.059 -0.068 0.000 0.987 320 L HN -0.060 nan 8.230 nan 0.000 0.468 321 L N 1.516 122.645 121.223 -0.156 0.000 2.423 321 L HA 0.191 4.531 4.340 -0.000 0.000 0.249 321 L C -0.363 176.581 176.870 0.123 0.000 1.276 321 L CA 0.147 54.825 54.840 -0.271 0.000 1.199 321 L CB -0.287 41.649 42.059 -0.206 0.000 1.407 321 L HN 0.190 nan 8.230 nan 0.000 0.410 322 E N -0.664 119.724 120.200 0.315 0.000 2.238 322 E HA 0.217 4.567 4.350 -0.000 0.000 0.267 322 E C -0.234 176.598 176.600 0.388 0.000 0.887 322 E CA -0.676 55.903 56.400 0.297 0.000 0.769 322 E CB 1.690 31.523 29.700 0.221 0.000 1.187 322 E HN 0.153 nan 8.360 nan 0.000 0.416 323 Y N 0.877 121.373 120.300 0.328 0.000 2.097 323 Y HA -0.142 4.408 4.550 -0.000 0.000 0.282 323 Y C 1.230 177.212 175.900 0.137 0.000 1.152 323 Y CA 0.997 59.213 58.100 0.193 0.000 1.136 323 Y CB -0.250 38.290 38.460 0.134 0.000 0.975 323 Y HN 0.351 nan 8.280 nan 0.000 0.498 324 T N 3.445 118.177 114.554 0.297 0.000 2.761 324 T HA 0.021 4.371 4.350 -0.000 0.000 0.287 324 T C -1.678 173.128 174.700 0.177 0.000 0.931 324 T CA -0.907 61.305 62.100 0.188 0.000 1.164 324 T CB 0.788 69.743 68.868 0.146 0.000 0.876 324 T HN 0.099 nan 8.240 nan 0.000 0.534 325 P HA -0.137 nan 4.420 nan 0.000 0.216 325 P C 1.849 179.229 177.300 0.133 0.000 1.150 325 P CA 1.062 64.253 63.100 0.152 0.000 0.837 325 P CB -0.127 31.648 31.700 0.124 0.000 0.786 326 T N -3.600 111.016 114.554 0.104 0.000 3.035 326 T HA 0.085 4.435 4.350 -0.000 0.000 0.268 326 T C 1.781 176.533 174.700 0.087 0.000 1.109 326 T CA 0.888 63.039 62.100 0.084 0.000 1.119 326 T CB -0.887 68.018 68.868 0.063 0.000 0.900 326 T HN 0.007 nan 8.240 nan 0.000 0.503 327 A N 1.370 124.253 122.820 0.105 0.000 2.119 327 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 327 A C 1.431 179.075 177.584 0.100 0.000 1.152 327 A CA -0.233 51.864 52.037 0.099 0.000 0.708 327 A CB -0.335 18.735 19.000 0.115 0.000 0.805 327 A HN 0.526 nan 8.150 nan 0.000 0.460 328 R N -0.277 120.296 120.500 0.121 0.000 2.594 328 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 328 R C -0.489 175.858 176.300 0.079 0.000 1.074 328 R CA -0.430 55.740 56.100 0.116 0.000 1.105 328 R CB 0.383 30.787 30.300 0.174 0.000 1.008 328 R HN 0.316 nan 8.270 nan 0.000 0.472 329 L N 1.424 122.672 121.223 0.041 0.000 2.483 329 L HA 0.032 4.372 4.340 -0.000 0.000 0.275 329 L C 1.192 178.078 176.870 0.027 0.000 1.220 329 L CA 0.141 54.985 54.840 0.008 0.000 0.833 329 L CB 0.249 42.272 42.059 -0.061 0.000 1.102 329 L HN 0.766 nan 8.230 nan 0.000 0.490 330 T N -1.318 113.250 114.554 0.023 0.000 2.874 330 T HA 0.261 4.610 4.350 -0.000 0.000 0.281 330 T C -1.920 172.784 174.700 0.006 0.000 0.994 330 T CA -1.758 60.380 62.100 0.064 0.000 1.015 330 T CB 1.336 70.242 68.868 0.062 0.000 1.028 330 T HN 0.336 nan 8.240 nan 0.000 0.523 331 P HA -0.058 nan 4.420 nan 0.000 0.215 331 P C 1.646 178.914 177.300 -0.054 0.000 1.153 331 P CA 0.411 63.536 63.100 0.043 0.000 0.853 331 P CB -0.043 31.726 31.700 0.114 0.000 0.788 332 L N -0.143 121.073 121.223 -0.012 0.000 2.093 332 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 332 L C 2.081 178.919 176.870 -0.054 0.000 1.085 332 L CA 1.886 56.706 54.840 -0.033 0.000 0.755 332 L CB -1.073 40.969 42.059 -0.028 0.000 0.904 332 L HN -0.061 nan 8.230 nan 0.000 0.435 333 E N -0.916 119.256 120.200 -0.047 0.000 2.106 333 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 333 E C 2.206 178.790 176.600 -0.026 0.000 0.984 333 E CA 0.986 57.370 56.400 -0.027 0.000 0.806 333 E CB -0.257 29.434 29.700 -0.014 0.000 0.750 333 E HN 0.614 nan 8.360 nan 0.000 0.458 334 A N 0.705 123.419 122.820 -0.177 0.000 1.902 334 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 334 A C 2.395 180.007 177.584 0.045 0.000 1.181 334 A CA 1.196 53.042 52.037 -0.318 0.000 0.623 334 A CB -0.924 17.304 19.000 -1.287 0.000 0.818 334 A HN 0.378 nan 8.150 nan 0.000 0.443 335 C N -0.948 118.321 119.300 -0.051 0.000 2.413 335 C HA -0.012 4.448 4.460 -0.000 0.000 0.277 335 C C 3.099 178.292 174.990 0.337 0.000 1.265 335 C CA 0.962 59.982 59.018 0.004 0.000 1.752 335 C CB -1.315 26.344 27.740 -0.135 0.000 1.998 335 C HN 0.684 nan 8.230 nan 0.000 0.489 336 A N -1.325 121.623 122.820 0.214 0.000 2.238 336 A HA 0.005 4.324 4.320 -0.000 0.000 0.208 336 A C 0.943 178.665 177.584 0.230 0.000 1.177 336 A CA 0.276 52.428 52.037 0.193 0.000 0.804 336 A CB -0.771 18.266 19.000 0.062 0.000 0.823 336 A HN 0.792 nan 8.150 nan 0.000 0.482 337 H N 0.867 120.080 119.070 0.240 0.000 2.852 337 H HA 0.074 4.630 4.556 -0.000 0.000 0.362 337 H C 1.585 176.993 175.328 0.133 0.000 1.122 337 H CA 0.932 57.064 56.048 0.140 0.000 1.419 337 H CB 1.070 30.876 29.762 0.074 0.000 1.401 337 H HN 0.367 nan 8.280 nan 0.000 0.609 338 S N 3.934 119.510 115.700 -0.207 0.000 2.442 338 S HA -0.191 4.279 4.470 -0.000 0.000 0.236 338 S C 1.982 176.636 174.600 0.089 0.000 1.007 338 S CA 0.728 58.896 58.200 -0.054 0.000 0.965 338 S CB -0.480 62.627 63.200 -0.155 0.000 0.773 338 S HN 0.638 nan 8.310 nan 0.000 0.504 339 F N 2.322 122.316 119.950 0.075 0.000 2.202 339 F HA 0.068 4.595 4.527 -0.000 0.000 0.301 339 F C 1.068 176.696 175.800 -0.286 0.000 1.082 339 F CA 0.530 58.403 58.000 -0.211 0.000 1.313 339 F CB -0.491 38.220 39.000 -0.483 0.000 1.024 339 F HN 0.187 nan 8.300 nan 0.000 0.495 340 F N 0.230 120.210 119.950 0.050 0.000 2.773 340 F HA 0.085 4.612 4.527 -0.000 0.000 0.304 340 F C 1.811 177.573 175.800 -0.063 0.000 1.129 340 F CA -0.136 57.826 58.000 -0.063 0.000 1.378 340 F CB -1.000 38.116 39.000 0.192 0.000 1.095 340 F HN -0.103 nan 8.300 nan 0.000 0.565 341 D N 0.706 121.144 120.400 0.064 0.000 2.158 341 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 341 D C 2.174 178.475 176.300 0.001 0.000 0.995 341 D CA 1.298 55.320 54.000 0.037 0.000 0.846 341 D CB -0.238 40.564 40.800 0.004 0.000 0.941 341 D HN 0.429 nan 8.370 nan 0.000 0.456 342 E N 0.288 120.453 120.200 -0.058 0.000 2.160 342 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 342 E C 2.084 178.655 176.600 -0.048 0.000 0.991 342 E CA 0.552 56.908 56.400 -0.074 0.000 0.810 342 E CB -0.080 29.539 29.700 -0.135 0.000 0.742 342 E HN 0.278 nan 8.360 nan 0.000 0.466 343 L N -0.072 121.126 121.223 -0.042 0.000 2.201 343 L HA -0.073 4.266 4.340 -0.000 0.000 0.212 343 L C 2.361 179.320 176.870 0.149 0.000 1.105 343 L CA 0.821 55.637 54.840 -0.040 0.000 0.775 343 L CB -0.220 41.708 42.059 -0.217 0.000 0.913 343 L HN 0.034 nan 8.230 nan 0.000 0.440 344 R N -0.516 120.077 120.500 0.155 0.000 2.310 344 R HA 0.019 4.359 4.340 -0.000 0.000 0.202 344 R C 0.290 176.680 176.300 0.150 0.000 0.933 344 R CA -0.158 56.048 56.100 0.176 0.000 1.054 344 R CB -0.072 30.258 30.300 0.050 0.000 0.985 344 R HN 0.170 nan 8.270 nan 0.000 0.489 345 D N 1.584 122.034 120.400 0.082 0.000 2.383 345 D HA 0.012 4.652 4.640 -0.000 0.000 0.252 345 D C -1.394 174.856 176.300 -0.082 0.000 1.166 345 D CA -1.930 52.072 54.000 0.003 0.000 0.879 345 D CB 1.500 42.281 40.800 -0.032 0.000 1.164 345 D HN -0.030 nan 8.370 nan 0.000 0.462 346 P HA -0.104 nan 4.420 nan 0.000 0.222 346 P C 0.136 177.244 177.300 -0.321 0.000 1.147 346 P CA 0.982 63.686 63.100 -0.661 0.000 0.790 346 P CB 0.232 31.575 31.700 -0.594 0.000 0.780 347 N N -0.766 117.829 118.700 -0.176 0.000 2.322 347 N HA 0.076 4.816 4.740 -0.000 0.000 0.194 347 N C 0.235 175.691 175.510 -0.089 0.000 1.126 347 N CA -0.292 52.689 53.050 -0.115 0.000 0.845 347 N CB 0.267 38.701 38.487 -0.088 0.000 0.976 347 N HN -0.034 nan 8.380 nan 0.000 0.475 348 V N 1.575 121.439 119.914 -0.083 0.000 2.655 348 V HA 0.075 4.195 4.120 -0.000 0.000 0.300 348 V C -0.378 175.674 176.094 -0.069 0.000 1.044 348 V CA 0.384 62.640 62.300 -0.073 0.000 1.095 348 V CB 0.551 32.336 31.823 -0.064 0.000 0.952 348 V HN 0.097 nan 8.190 nan 0.000 0.485 349 K N 5.666 126.019 120.400 -0.079 0.000 2.482 349 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 349 K C -0.923 175.621 176.600 -0.093 0.000 0.969 349 K CA -0.737 55.509 56.287 -0.069 0.000 0.842 349 K CB 2.174 34.642 32.500 -0.053 0.000 1.359 349 K HN 0.594 nan 8.250 nan 0.000 0.441 350 L N 2.416 123.595 121.223 -0.073 0.000 2.452 350 L HA 0.101 4.441 4.340 -0.000 0.000 0.267 350 L C -1.188 175.644 176.870 -0.064 0.000 1.188 350 L CA -1.488 53.301 54.840 -0.085 0.000 0.821 350 L CB 0.168 42.225 42.059 -0.003 0.000 1.102 350 L HN 0.314 nan 8.230 nan 0.000 0.470 351 P HA -0.154 nan 4.420 nan 0.000 0.219 351 P C 0.739 178.060 177.300 0.036 0.000 1.146 351 P CA 1.090 64.183 63.100 -0.012 0.000 0.808 351 P CB -0.068 31.656 31.700 0.040 0.000 0.779 352 N N -1.127 117.612 118.700 0.064 0.000 2.521 352 N HA 0.015 4.755 4.740 -0.000 0.000 0.188 352 N C 1.312 176.840 175.510 0.029 0.000 1.146 352 N CA 1.118 54.202 53.050 0.057 0.000 0.893 352 N CB -1.046 37.486 38.487 0.075 0.000 0.975 352 N HN 0.220 nan 8.380 nan 0.000 0.451 353 G N -0.576 108.231 108.800 0.013 0.000 2.234 353 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.235 353 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.235 353 G C 0.247 175.146 174.900 -0.001 0.000 0.997 353 G CA 0.078 45.179 45.100 0.001 0.000 0.623 353 G HN 0.474 nan 8.290 nan 0.000 0.514 354 R N 0.702 121.206 120.500 0.006 0.000 2.726 354 R HA 0.425 4.765 4.340 -0.000 0.000 0.272 354 R C -0.316 175.980 176.300 -0.007 0.000 1.097 354 R CA -0.354 55.749 56.100 0.004 0.000 1.198 354 R CB 0.212 30.521 30.300 0.016 0.000 1.114 354 R HN 0.192 nan 8.270 nan 0.000 0.550 355 D N 0.725 121.121 120.400 -0.007 0.000 2.329 355 D HA 0.063 4.703 4.640 -0.000 0.000 0.246 355 D C -0.002 176.287 176.300 -0.019 0.000 1.111 355 D CA 0.063 54.055 54.000 -0.013 0.000 0.941 355 D CB 0.901 41.698 40.800 -0.005 0.000 1.169 355 D HN 0.445 nan 8.370 nan 0.000 0.441 356 T N -0.867 113.668 114.554 -0.033 0.000 2.856 356 T HA 0.360 4.710 4.350 -0.000 0.000 0.306 356 T C -2.037 172.626 174.700 -0.061 0.000 1.062 356 T CA -1.209 60.858 62.100 -0.056 0.000 1.083 356 T CB 0.608 69.423 68.868 -0.088 0.000 0.984 356 T HN 0.154 nan 8.240 nan 0.000 0.542 357 P HA 0.321 nan 4.420 nan 0.000 0.282 357 P C -0.421 176.792 177.300 -0.144 0.000 1.286 357 P CA -0.660 62.394 63.100 -0.078 0.000 0.777 357 P CB -0.001 31.668 31.700 -0.052 0.000 1.184 358 A N 0.356 123.087 122.820 -0.149 0.000 2.522 358 A HA 0.207 4.527 4.320 -0.000 0.000 0.256 358 A C 0.930 178.318 177.584 -0.326 0.000 1.086 358 A CA 0.150 52.062 52.037 -0.208 0.000 0.763 358 A CB -1.056 17.840 19.000 -0.174 0.000 1.024 358 A HN 0.541 nan 8.150 nan 0.000 0.502 359 L N 1.316 122.192 121.223 -0.579 0.000 2.948 359 L HA 0.216 4.556 4.340 -0.000 0.000 0.259 359 L C 0.208 176.647 176.870 -0.717 0.000 1.136 359 L CA 0.302 54.694 54.840 -0.747 0.000 0.959 359 L CB 0.257 41.581 42.059 -1.224 0.000 1.370 359 L HN 0.760 nan 8.230 nan 0.000 0.552 360 F N -0.624 119.288 119.950 -0.064 0.000 2.706 360 F HA 0.181 4.708 4.527 -0.000 0.000 0.313 360 F C 1.080 176.869 175.800 -0.018 0.000 1.096 360 F CA -0.977 57.048 58.000 0.041 0.000 1.219 360 F CB -0.307 38.744 39.000 0.085 0.000 1.051 360 F HN 0.071 nan 8.300 nan 0.000 0.568 361 N N 1.270 119.920 118.700 -0.082 0.000 3.210 361 N HA -0.049 4.691 4.740 -0.000 0.000 0.314 361 N C -0.641 174.793 175.510 -0.127 0.000 1.291 361 N CA -0.041 52.969 53.050 -0.067 0.000 1.202 361 N CB -1.184 37.231 38.487 -0.120 0.000 1.475 361 N HN 0.017 nan 8.380 nan 0.000 0.554 362 F N 0.795 120.791 119.950 0.076 0.000 2.471 362 F HA 0.171 4.698 4.527 -0.000 0.000 0.353 362 F C 1.765 177.604 175.800 0.065 0.000 1.113 362 F CA -0.287 57.761 58.000 0.080 0.000 1.262 362 F CB 0.660 39.719 39.000 0.098 0.000 1.146 362 F HN 0.124 nan 8.300 nan 0.000 0.578 363 T N -2.340 112.369 114.554 0.259 0.000 2.897 363 T HA 0.247 4.596 4.350 -0.000 0.000 0.278 363 T C 1.259 176.061 174.700 0.171 0.000 0.981 363 T CA -0.036 62.173 62.100 0.182 0.000 0.973 363 T CB 1.314 70.282 68.868 0.167 0.000 1.092 363 T HN 0.694 nan 8.240 nan 0.000 0.543 364 T N -1.721 112.900 114.554 0.111 0.000 2.821 364 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 364 T C 1.923 176.654 174.700 0.050 0.000 1.046 364 T CA 1.443 63.586 62.100 0.071 0.000 1.139 364 T CB -0.625 68.272 68.868 0.048 0.000 0.871 364 T HN 0.588 nan 8.240 nan 0.000 0.454 365 Q N 1.635 121.467 119.800 0.054 0.000 2.045 365 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 365 Q C 2.270 178.254 176.000 -0.025 0.000 0.991 365 Q CA 2.329 58.112 55.803 -0.035 0.000 0.851 365 Q CB -0.645 28.085 28.738 -0.013 0.000 0.911 365 Q HN 0.775 nan 8.270 nan 0.000 0.418 366 E N -0.851 119.431 120.200 0.137 0.000 2.118 366 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 366 E C 1.635 178.323 176.600 0.147 0.000 0.992 366 E CA 1.208 57.744 56.400 0.226 0.000 0.804 366 E CB -0.056 29.896 29.700 0.421 0.000 0.741 366 E HN 0.426 nan 8.360 nan 0.000 0.458 367 L N 0.325 121.608 121.223 0.100 0.000 2.509 367 L HA -0.011 4.329 4.340 -0.000 0.000 0.222 367 L C 2.365 179.226 176.870 -0.015 0.000 1.123 367 L CA 0.428 55.274 54.840 0.009 0.000 0.856 367 L CB -0.088 41.964 42.059 -0.013 0.000 0.985 367 L HN 0.136 nan 8.230 nan 0.000 0.456 368 S N -0.074 115.616 115.700 -0.018 0.000 2.413 368 S HA -0.298 4.172 4.470 -0.000 0.000 0.237 368 S C 2.205 176.786 174.600 -0.032 0.000 1.044 368 S CA 1.755 59.934 58.200 -0.035 0.000 1.024 368 S CB -0.773 62.388 63.200 -0.065 0.000 0.829 368 S HN 0.593 nan 8.310 nan 0.000 0.475 369 S N 1.557 117.241 115.700 -0.027 0.000 2.402 369 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 369 S C 0.812 175.402 174.600 -0.017 0.000 1.021 369 S CA 0.941 59.132 58.200 -0.015 0.000 0.974 369 S CB -0.690 62.511 63.200 0.002 0.000 0.800 369 S HN 0.792 nan 8.310 nan 0.000 0.484 370 N N 0.421 119.105 118.700 -0.027 0.000 2.824 370 N HA 0.314 5.054 4.740 -0.000 0.000 0.224 370 N C -2.796 172.686 175.510 -0.047 0.000 1.418 370 N CA -1.160 51.871 53.050 -0.032 0.000 0.743 370 N CB 1.100 39.569 38.487 -0.031 0.000 1.395 370 N HN -0.058 nan 8.380 nan 0.000 0.548 371 P HA -0.137 nan 4.420 nan 0.000 0.216 371 P C -1.593 175.677 177.300 -0.051 0.000 1.154 371 P CA 1.325 64.401 63.100 -0.041 0.000 0.865 371 P CB -0.437 31.248 31.700 -0.024 0.000 0.789 372 P HA -0.111 nan 4.420 nan 0.000 0.223 372 P C 1.346 178.611 177.300 -0.059 0.000 1.144 372 P CA 1.003 64.077 63.100 -0.043 0.000 0.783 372 P CB -0.558 31.122 31.700 -0.033 0.000 0.771 373 L N -1.310 119.867 121.223 -0.077 0.000 2.265 373 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 373 L C 2.272 179.059 176.870 -0.139 0.000 1.117 373 L CA 1.062 55.842 54.840 -0.100 0.000 0.782 373 L CB -0.997 40.992 42.059 -0.116 0.000 0.914 373 L HN 0.010 nan 8.230 nan 0.000 0.441 374 A N -0.283 122.451 122.820 -0.143 0.000 2.032 374 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 374 A C 2.323 179.850 177.584 -0.096 0.000 1.165 374 A CA 2.290 54.240 52.037 -0.144 0.000 0.645 374 A CB -0.727 18.222 19.000 -0.085 0.000 0.807 374 A HN 0.354 nan 8.150 nan 0.000 0.453 375 T N -0.174 114.335 114.554 -0.075 0.000 2.788 375 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 375 T C 1.701 176.363 174.700 -0.063 0.000 1.044 375 T CA 1.722 63.786 62.100 -0.060 0.000 1.139 375 T CB -0.314 68.525 68.868 -0.048 0.000 0.867 375 T HN 0.488 nan 8.240 nan 0.000 0.454 376 I N 0.184 120.718 120.570 -0.060 0.000 2.429 376 I HA -0.006 4.163 4.170 -0.000 0.000 0.247 376 I C 2.098 178.197 176.117 -0.031 0.000 1.099 376 I CA 0.515 61.791 61.300 -0.039 0.000 1.422 376 I CB -0.162 37.829 38.000 -0.016 0.000 1.112 376 I HN 0.132 nan 8.210 nan 0.000 0.430 377 L N 0.947 122.143 121.223 -0.045 0.000 2.079 377 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 377 L C 1.136 178.076 176.870 0.117 0.000 1.081 377 L CA 1.649 56.502 54.840 0.021 0.000 0.752 377 L CB -0.694 41.152 42.059 -0.355 0.000 0.896 377 L HN 0.213 nan 8.230 nan 0.000 0.433 378 I N 2.205 122.759 120.570 -0.026 0.000 2.347 378 I HA 0.174 4.344 4.170 -0.000 0.000 0.283 378 I C -1.917 174.025 176.117 -0.292 0.000 1.058 378 I CA -1.692 59.547 61.300 -0.101 0.000 1.202 378 I CB 1.131 39.142 38.000 0.018 0.000 1.386 378 I HN -0.077 nan 8.210 nan 0.000 0.475 379 P HA 0.155 nan 4.420 nan 0.000 0.269 379 P C -2.190 174.873 177.300 -0.395 0.000 1.215 379 P CA -1.178 61.631 63.100 -0.485 0.000 0.780 379 P CB 0.279 31.578 31.700 -0.668 0.000 0.898 380 P HA -0.216 nan 4.420 nan 0.000 0.217 380 P C 1.447 178.682 177.300 -0.109 0.000 1.151 380 P CA 1.926 64.954 63.100 -0.119 0.000 0.849 380 P CB -0.616 31.056 31.700 -0.047 0.000 0.787 381 H N -1.191 117.815 119.070 -0.105 0.000 2.457 381 H HA 0.250 4.806 4.556 -0.000 0.000 0.294 381 H C 0.925 176.217 175.328 -0.060 0.000 1.064 381 H CA 0.527 56.531 56.048 -0.073 0.000 1.330 381 H CB -0.967 28.757 29.762 -0.062 0.000 1.395 381 H HN 0.053 nan 8.280 nan 0.000 0.541 382 A N 0.000 122.427 122.820 -0.656 0.000 2.254 382 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 382 A CA 0.000 51.827 52.037 -0.350 0.000 0.836 382 A CB 0.000 18.711 19.000 -0.482 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486