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 1i48_1_F DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.801 175.900 -0.164 0.000 1.272 50 Y CA 0.000 58.037 58.100 -0.104 0.000 1.940 50 Y CB 0.000 38.400 38.460 -0.101 0.000 1.050 51 A N 1.154 123.688 122.820 -0.476 0.000 2.317 51 A HA 0.554 4.874 4.320 -0.000 0.000 0.327 51 A C 0.971 178.240 177.584 -0.525 0.000 1.178 51 A CA 0.153 51.719 52.037 -0.784 0.000 0.817 51 A CB 0.749 19.092 19.000 -1.095 0.000 1.189 51 A HN 0.806 nan 8.150 nan 0.000 0.489 52 S N 1.587 117.007 115.700 -0.466 0.000 2.383 52 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 52 S C 1.256 175.776 174.600 -0.133 0.000 1.026 52 S CA 1.679 59.754 58.200 -0.208 0.000 0.981 52 S CB -0.744 62.407 63.200 -0.081 0.000 0.818 52 S HN 1.138 nan 8.310 nan 0.000 0.472 53 F N 0.912 120.832 119.950 -0.050 0.000 2.811 53 F HA 0.540 5.067 4.527 -0.000 0.000 0.301 53 F C 0.220 176.006 175.800 -0.022 0.000 1.151 53 F CA -0.835 57.142 58.000 -0.038 0.000 1.412 53 F CB -0.489 38.480 39.000 -0.052 0.000 1.113 53 F HN 0.015 nan 8.300 nan 0.000 0.579 54 L N 1.992 123.119 121.223 -0.159 0.000 2.316 54 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 54 L C 0.306 177.161 176.870 -0.025 0.000 1.006 54 L CA -0.223 54.599 54.840 -0.030 0.000 0.836 54 L CB 1.204 43.227 42.059 -0.061 0.000 1.221 54 L HN 0.133 nan 8.230 nan 0.000 0.418 55 N N 0.304 119.012 118.700 0.013 0.000 2.382 55 N HA -0.001 4.739 4.740 -0.000 0.000 0.200 55 N C 0.536 176.050 175.510 0.006 0.000 1.122 55 N CA 0.001 53.053 53.050 0.004 0.000 0.870 55 N CB 1.105 39.597 38.487 0.010 0.000 1.176 55 N HN 0.490 nan 8.380 nan 0.000 0.474 56 S N 1.115 116.824 115.700 0.015 0.000 2.545 56 S HA 0.081 4.551 4.470 -0.000 0.000 0.275 56 S C 0.779 175.367 174.600 -0.021 0.000 1.299 56 S CA -0.434 57.771 58.200 0.008 0.000 1.048 56 S CB 1.147 64.363 63.200 0.028 0.000 0.938 56 S HN -0.003 nan 8.310 nan 0.000 0.496 57 D N 4.442 124.823 120.400 -0.032 0.000 2.116 57 D HA -0.080 4.560 4.640 -0.000 0.000 0.193 57 D C 2.039 178.252 176.300 -0.144 0.000 0.998 57 D CA 1.828 55.789 54.000 -0.066 0.000 0.836 57 D CB -0.910 39.860 40.800 -0.049 0.000 0.951 57 D HN 0.781 nan 8.370 nan 0.000 0.449 58 G N 0.328 109.007 108.800 -0.201 0.000 2.514 58 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 58 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 58 G C 1.872 176.482 174.900 -0.483 0.000 1.198 58 G CA 1.525 46.224 45.100 -0.669 0.000 0.780 58 G HN 0.270 nan 8.290 nan 0.000 0.565 59 S N -0.016 115.584 115.700 -0.167 0.000 2.374 59 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 59 S C 2.485 177.107 174.600 0.037 0.000 1.037 59 S CA 1.378 59.584 58.200 0.010 0.000 1.024 59 S CB -0.359 62.888 63.200 0.079 0.000 0.861 59 S HN 0.217 nan 8.310 nan 0.000 0.456 60 V N 1.945 121.840 119.914 -0.032 0.000 2.270 60 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 60 V C 2.618 178.651 176.094 -0.102 0.000 1.043 60 V CA 1.611 63.889 62.300 -0.037 0.000 1.014 60 V CB -1.292 30.494 31.823 -0.062 0.000 0.645 60 V HN 0.556 nan 8.190 nan 0.000 0.447 61 A N -0.789 121.937 122.820 -0.156 0.000 2.194 61 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 61 A C 2.098 179.585 177.584 -0.161 0.000 1.162 61 A CA 1.827 53.764 52.037 -0.167 0.000 0.674 61 A CB -0.552 18.336 19.000 -0.186 0.000 0.789 61 A HN 0.593 nan 8.150 nan 0.000 0.470 62 I N -3.095 117.383 120.570 -0.155 0.000 2.947 62 I HA 0.009 4.179 4.170 -0.000 0.000 0.263 62 I C 1.721 177.664 176.117 -0.290 0.000 1.130 62 I CA 0.728 61.907 61.300 -0.202 0.000 1.448 62 I CB 0.029 37.922 38.000 -0.178 0.000 1.222 62 I HN 0.326 nan 8.210 nan 0.000 0.453 63 H N 0.347 119.410 119.070 -0.011 0.000 2.652 63 H HA 0.412 4.968 4.556 -0.000 0.000 0.274 63 H C 0.754 176.082 175.328 0.000 0.000 1.021 63 H CA -0.103 55.975 56.048 0.049 0.000 1.187 63 H CB 0.335 30.187 29.762 0.150 0.000 1.505 63 H HN 0.151 nan 8.280 nan 0.000 0.530 64 A N 1.008 123.770 122.820 -0.097 0.000 2.545 64 A HA 0.387 4.707 4.320 -0.000 0.000 0.253 64 A C 1.539 178.858 177.584 -0.442 0.000 1.074 64 A CA 0.713 52.432 52.037 -0.531 0.000 0.760 64 A CB -0.802 17.926 19.000 -0.454 0.000 1.005 64 A HN 0.684 nan 8.150 nan 0.000 0.506 65 G N 1.836 110.269 108.800 -0.613 0.000 2.179 65 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 65 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 65 G C 0.290 175.206 174.900 0.027 0.000 1.010 65 G CA 1.060 46.065 45.100 -0.158 0.000 0.736 65 G HN 0.878 nan 8.290 nan 0.000 0.513 66 E N -2.034 118.237 120.200 0.117 0.000 3.952 66 E HA 0.172 4.522 4.350 -0.000 0.000 0.223 66 E C 2.093 178.821 176.600 0.212 0.000 1.295 66 E CA -0.086 56.394 56.400 0.132 0.000 1.670 66 E CB -0.022 29.720 29.700 0.069 0.000 1.588 66 E HN 0.079 nan 8.360 nan 0.000 0.664 67 R N 1.659 122.342 120.500 0.306 0.000 2.159 67 R HA -0.185 4.155 4.340 -0.000 0.000 0.252 67 R C 1.991 178.436 176.300 0.241 0.000 1.144 67 R CA 1.766 58.069 56.100 0.338 0.000 0.961 67 R CB -0.813 29.733 30.300 0.410 0.000 0.877 67 R HN 0.201 nan 8.270 nan 0.000 0.444 68 L N -2.219 119.155 121.223 0.251 0.000 1.982 68 L HA 0.168 4.508 4.340 -0.000 0.000 0.206 68 L C 1.451 178.397 176.870 0.127 0.000 1.078 68 L CA 1.138 56.070 54.840 0.153 0.000 0.749 68 L CB -0.533 41.563 42.059 0.062 0.000 0.894 68 L HN 0.434 nan 8.230 nan 0.000 0.436 69 G N -2.150 106.736 108.800 0.143 0.000 2.727 69 G HA2 0.523 4.483 3.960 -0.000 0.000 0.289 69 G HA3 0.523 4.483 3.960 -0.000 0.000 0.289 69 G C -0.276 174.691 174.900 0.112 0.000 1.418 69 G CA -0.467 44.698 45.100 0.107 0.000 0.818 69 G HN -0.013 nan 8.290 nan 0.000 0.486 70 R N -1.465 119.088 120.500 0.088 0.000 2.591 70 R HA 0.267 4.607 4.340 -0.000 0.000 0.288 70 R C 1.342 177.690 176.300 0.080 0.000 0.947 70 R CA 0.713 56.864 56.100 0.085 0.000 1.085 70 R CB 0.936 31.284 30.300 0.079 0.000 1.618 70 R HN 1.403 nan 8.270 nan 0.000 0.524 71 G N 1.513 110.355 108.800 0.069 0.000 2.168 71 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 71 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 71 G C 0.357 175.298 174.900 0.069 0.000 0.997 71 G CA 0.582 45.718 45.100 0.061 0.000 0.708 71 G HN 0.366 nan 8.290 nan 0.000 0.520 72 I N 0.716 121.326 120.570 0.066 0.000 4.219 72 I HA 0.144 4.314 4.170 -0.000 0.000 0.329 72 I C 1.083 177.230 176.117 0.050 0.000 1.427 72 I CA 0.319 61.656 61.300 0.062 0.000 1.151 72 I CB 0.541 38.580 38.000 0.065 0.000 1.369 72 I HN 0.270 nan 8.210 nan 0.000 0.521 73 V N 2.469 122.412 119.914 0.048 0.000 3.972 73 V HA -0.232 3.888 4.120 -0.000 0.000 0.401 73 V C 0.104 176.221 176.094 0.038 0.000 1.430 73 V CA 1.335 63.660 62.300 0.042 0.000 1.803 73 V CB -2.092 29.753 31.823 0.036 0.000 1.686 73 V HN 0.716 nan 8.190 nan 0.000 0.457 74 T N 0.469 115.047 114.554 0.040 0.000 2.957 74 T HA 0.503 4.853 4.350 -0.000 0.000 0.336 74 T C -0.198 174.524 174.700 0.036 0.000 1.462 74 T CA -0.265 61.855 62.100 0.034 0.000 1.073 74 T CB 1.718 70.606 68.868 0.034 0.000 1.319 74 T HN 0.720 nan 8.240 nan 0.000 0.485 75 D N 0.379 120.797 120.400 0.030 0.000 2.324 75 D HA 0.367 5.007 4.640 -0.000 0.000 0.235 75 D C 0.805 177.125 176.300 0.034 0.000 1.095 75 D CA -0.333 53.686 54.000 0.031 0.000 0.871 75 D CB -0.370 40.444 40.800 0.024 0.000 0.906 75 D HN 0.861 nan 8.370 nan 0.000 0.522 76 A N 0.143 122.984 122.820 0.036 0.000 2.354 76 A HA 0.422 4.742 4.320 -0.000 0.000 0.269 76 A C 1.140 178.755 177.584 0.052 0.000 1.109 76 A CA -0.630 51.430 52.037 0.039 0.000 0.800 76 A CB 0.358 19.379 19.000 0.034 0.000 1.045 76 A HN 0.101 nan 8.150 nan 0.000 0.489 77 I N 1.161 121.764 120.570 0.054 0.000 2.163 77 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 77 I C 1.999 178.156 176.117 0.067 0.000 1.081 77 I CA 1.944 63.282 61.300 0.063 0.000 1.353 77 I CB -0.290 37.744 38.000 0.057 0.000 1.054 77 I HN 0.833 nan 8.210 nan 0.000 0.407 78 T N -1.998 112.601 114.554 0.076 0.000 2.788 78 T HA 0.173 4.523 4.350 -0.000 0.000 0.280 78 T C 0.329 175.103 174.700 0.123 0.000 0.984 78 T CA -0.592 61.574 62.100 0.110 0.000 0.972 78 T CB 0.833 69.812 68.868 0.185 0.000 1.039 78 T HN -0.007 nan 8.240 nan 0.000 0.530 79 T N 3.779 118.439 114.554 0.176 0.000 2.780 79 T HA 0.443 4.793 4.350 -0.000 0.000 0.294 79 T C -2.245 172.553 174.700 0.163 0.000 0.949 79 T CA -0.855 61.338 62.100 0.155 0.000 1.074 79 T CB 0.796 69.750 68.868 0.142 0.000 0.910 79 T HN 0.589 nan 8.240 nan 0.000 0.501 80 P HA 0.214 nan 4.420 nan 0.000 0.275 80 P C -0.795 176.493 177.300 -0.019 0.000 1.227 80 P CA -0.394 62.705 63.100 -0.002 0.000 0.781 80 P CB 0.629 32.328 31.700 -0.001 0.000 0.906 81 V N 4.280 124.131 119.914 -0.105 0.000 2.389 81 V HA 0.067 4.187 4.120 -0.000 0.000 0.264 81 V C 0.615 176.658 176.094 -0.085 0.000 1.049 81 V CA -0.461 61.777 62.300 -0.103 0.000 0.932 81 V CB 1.021 32.723 31.823 -0.202 0.000 1.011 81 V HN 0.264 nan 8.190 nan 0.000 0.475 82 V N 5.610 125.485 119.914 -0.066 0.000 2.368 82 V HA 0.265 4.385 4.120 -0.000 0.000 0.266 82 V C 0.586 176.613 176.094 -0.110 0.000 1.045 82 V CA -0.421 61.831 62.300 -0.081 0.000 0.899 82 V CB 0.797 32.578 31.823 -0.069 0.000 1.006 82 V HN 0.804 nan 8.190 nan 0.000 0.470 83 N N 3.373 122.000 118.700 -0.120 0.000 3.234 83 N HA 0.199 4.939 4.740 -0.000 0.000 0.272 83 N C -0.137 175.265 175.510 -0.179 0.000 1.254 83 N CA 0.101 53.070 53.050 -0.136 0.000 1.087 83 N CB 1.314 39.733 38.487 -0.113 0.000 1.356 83 N HN 0.634 nan 8.380 nan 0.000 0.511 84 T N -0.918 113.484 114.554 -0.253 0.000 2.887 84 T HA 0.247 4.597 4.350 -0.000 0.000 0.288 84 T C 1.205 175.642 174.700 -0.438 0.000 1.021 84 T CA -0.514 61.370 62.100 -0.359 0.000 1.000 84 T CB 1.006 69.570 68.868 -0.508 0.000 1.034 84 T HN 0.281 nan 8.240 nan 0.000 0.467 85 S N 2.222 117.666 115.700 -0.426 0.000 2.524 85 S HA 0.614 5.084 4.470 -0.000 0.000 0.216 85 S C 0.616 174.785 174.600 -0.719 0.000 0.987 85 S CA 0.250 58.164 58.200 -0.477 0.000 0.909 85 S CB 0.051 63.053 63.200 -0.330 0.000 0.781 85 S HN 1.038 nan 8.310 nan 0.000 0.521 86 A N -0.183 122.215 122.820 -0.702 0.000 2.564 86 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 86 A C -2.202 174.915 177.584 -0.778 0.000 1.102 86 A CA -0.945 50.705 52.037 -0.645 0.000 0.660 86 A CB 0.453 19.276 19.000 -0.295 0.000 1.283 86 A HN 0.337 nan 8.150 nan 0.000 0.430 87 Y N -0.218 120.009 120.300 -0.123 0.000 2.391 87 Y HA 0.573 5.123 4.550 -0.000 0.000 0.341 87 Y C -0.011 175.735 175.900 -0.258 0.000 0.965 87 Y CA -0.725 57.258 58.100 -0.195 0.000 1.067 87 Y CB 1.520 39.804 38.460 -0.292 0.000 1.199 87 Y HN 0.781 nan 8.280 nan 0.000 0.450 88 F N 0.369 120.207 119.950 -0.188 0.000 2.364 88 F HA 0.890 5.417 4.527 -0.000 0.000 0.316 88 F C -1.422 174.101 175.800 -0.461 0.000 1.133 88 F CA -1.521 56.382 58.000 -0.161 0.000 1.051 88 F CB 0.748 39.726 39.000 -0.036 0.000 1.342 88 F HN 0.173 nan 8.300 nan 0.000 0.507 89 F N 0.363 120.394 119.950 0.136 0.000 2.565 89 F HA 0.389 4.915 4.527 -0.000 0.000 0.313 89 F C 0.929 176.869 175.800 0.234 0.000 1.091 89 F CA -0.951 57.056 58.000 0.011 0.000 0.915 89 F CB 1.544 40.566 39.000 0.037 0.000 1.208 89 F HN 0.460 nan 8.300 nan 0.000 0.453 90 N N 1.391 120.274 118.700 0.305 0.000 2.142 90 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 90 N C -0.301 175.344 175.510 0.226 0.000 1.023 90 N CA 1.190 54.415 53.050 0.291 0.000 0.852 90 N CB 0.062 38.664 38.487 0.192 0.000 0.998 90 N HN 0.637 nan 8.380 nan 0.000 0.424 91 K N -2.453 118.070 120.400 0.205 0.000 2.568 91 K HA 0.370 4.690 4.320 -0.000 0.000 0.273 91 K C 0.374 177.040 176.600 0.109 0.000 0.951 91 K CA -0.632 55.738 56.287 0.140 0.000 0.854 91 K CB 0.802 33.362 32.500 0.099 0.000 1.424 91 K HN -0.321 nan 8.250 nan 0.000 0.427 92 T N -0.174 114.418 114.554 0.063 0.000 2.653 92 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 92 T C 1.976 176.679 174.700 0.005 0.000 1.035 92 T CA 2.383 64.490 62.100 0.012 0.000 1.154 92 T CB -0.630 68.243 68.868 0.009 0.000 0.862 92 T HN 0.782 nan 8.240 nan 0.000 0.441 93 S N 1.985 117.703 115.700 0.029 0.000 2.380 93 S HA -0.295 4.175 4.470 -0.000 0.000 0.229 93 S C 1.940 176.566 174.600 0.043 0.000 1.043 93 S CA 1.771 59.989 58.200 0.030 0.000 1.038 93 S CB -0.609 62.613 63.200 0.038 0.000 0.872 93 S HN 0.661 nan 8.310 nan 0.000 0.456 94 E N 0.658 120.904 120.200 0.076 0.000 2.047 94 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 94 E C 2.136 178.809 176.600 0.123 0.000 0.987 94 E CA 1.174 57.651 56.400 0.127 0.000 0.799 94 E CB -0.358 29.455 29.700 0.189 0.000 0.752 94 E HN 0.486 nan 8.360 nan 0.000 0.449 95 L N 1.354 122.559 121.223 -0.030 0.000 2.081 95 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 95 L C 1.996 178.801 176.870 -0.108 0.000 1.080 95 L CA 1.559 56.167 54.840 -0.387 0.000 0.754 95 L CB -0.340 41.334 42.059 -0.642 0.000 0.893 95 L HN 0.131 nan 8.230 nan 0.000 0.433 96 I N -0.523 120.015 120.570 -0.053 0.000 2.142 96 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 96 I C 2.134 178.252 176.117 0.002 0.000 1.078 96 I CA 1.513 62.796 61.300 -0.029 0.000 1.343 96 I CB -0.443 37.546 38.000 -0.019 0.000 1.046 96 I HN 0.283 nan 8.210 nan 0.000 0.405 97 D N 0.506 120.931 120.400 0.042 0.000 2.126 97 D HA -0.270 4.370 4.640 -0.000 0.000 0.190 97 D C 1.890 178.237 176.300 0.078 0.000 1.001 97 D CA 1.524 55.559 54.000 0.057 0.000 0.841 97 D CB -0.476 40.375 40.800 0.085 0.000 0.949 97 D HN 0.311 nan 8.370 nan 0.000 0.446 98 F N 1.687 121.650 119.950 0.022 0.000 2.095 98 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 98 F C 1.936 177.743 175.800 0.012 0.000 1.104 98 F CA 1.340 59.369 58.000 0.048 0.000 1.232 98 F CB -0.051 39.052 39.000 0.173 0.000 0.987 98 F HN -0.237 nan 8.300 nan 0.000 0.475 99 K N 0.620 120.861 120.400 -0.266 0.000 2.209 99 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 99 K C 1.558 177.989 176.600 -0.282 0.000 1.048 99 K CA 1.276 57.343 56.287 -0.367 0.000 0.940 99 K CB -0.427 31.996 32.500 -0.128 0.000 0.729 99 K HN 0.504 nan 8.250 nan 0.000 0.451 100 E N 0.678 120.772 120.200 -0.177 0.000 2.437 100 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 100 E C -0.466 176.057 176.600 -0.129 0.000 1.054 100 E CA -0.098 56.228 56.400 -0.123 0.000 0.874 100 E CB 0.239 29.899 29.700 -0.066 0.000 1.011 100 E HN -0.044 nan 8.360 nan 0.000 0.474 101 K N 0.268 120.547 120.400 -0.201 0.000 3.162 101 K HA -0.205 4.115 4.320 -0.000 0.000 0.268 101 K C 0.525 177.086 176.600 -0.066 0.000 1.062 101 K CA 0.350 56.541 56.287 -0.160 0.000 0.769 101 K CB -1.196 31.221 32.500 -0.137 0.000 1.274 101 K HN 0.112 nan 8.250 nan 0.000 0.478 102 R N -0.948 119.538 120.500 -0.024 0.000 2.469 102 R HA 0.205 4.545 4.340 -0.000 0.000 0.250 102 R C 0.649 176.979 176.300 0.050 0.000 0.909 102 R CA -0.140 55.967 56.100 0.011 0.000 1.050 102 R CB 0.731 31.038 30.300 0.012 0.000 1.256 102 R HN 0.205 nan 8.270 nan 0.000 0.550 103 R N -0.230 120.334 120.500 0.106 0.000 2.905 103 R HA 0.630 4.970 4.340 -0.000 0.000 0.260 103 R C -1.793 174.635 176.300 0.214 0.000 1.086 103 R CA -0.539 55.652 56.100 0.151 0.000 0.978 103 R CB 2.007 32.428 30.300 0.202 0.000 1.215 103 R HN 0.019 nan 8.270 nan 0.000 0.480 104 A N 0.966 123.856 122.820 0.117 0.000 2.330 104 A HA 0.695 5.015 4.320 -0.000 0.000 0.327 104 A C -1.083 176.421 177.584 -0.133 0.000 1.155 104 A CA -0.381 51.678 52.037 0.036 0.000 0.803 104 A CB 1.626 20.583 19.000 -0.071 0.000 1.208 104 A HN 0.550 nan 8.150 nan 0.000 0.477 105 S N 0.504 116.037 115.700 -0.278 0.000 2.608 105 S HA 0.437 4.907 4.470 -0.000 0.000 0.285 105 S C -0.435 173.797 174.600 -0.613 0.000 1.108 105 S CA -0.538 57.289 58.200 -0.621 0.000 0.858 105 S CB 0.154 62.845 63.200 -0.849 0.000 1.077 105 S HN 0.576 nan 8.310 nan 0.000 0.450 106 F N 2.037 121.651 119.950 -0.560 0.000 2.558 106 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 106 F C 2.012 177.782 175.800 -0.050 0.000 1.119 106 F CA 0.957 58.754 58.000 -0.338 0.000 1.451 106 F CB -0.021 38.562 39.000 -0.696 0.000 1.091 106 F HN 0.930 nan 8.300 nan 0.000 0.563 107 E N -0.871 119.312 120.200 -0.027 0.000 4.234 107 E HA -0.391 3.959 4.350 -0.000 0.000 0.187 107 E C -0.306 176.571 176.600 0.461 0.000 1.237 107 E CA 1.662 58.214 56.400 0.253 0.000 2.362 107 E CB -1.209 28.830 29.700 0.566 0.000 1.813 107 E HN 0.357 nan 8.360 nan 0.000 0.402 108 Y N -0.364 120.058 120.300 0.203 0.000 2.524 108 Y HA 0.535 5.085 4.550 -0.000 0.000 0.344 108 Y C 1.024 176.949 175.900 0.041 0.000 1.012 108 Y CA 0.239 58.274 58.100 -0.108 0.000 1.068 108 Y CB 1.943 39.907 38.460 -0.826 0.000 1.249 108 Y HN 0.185 nan 8.280 nan 0.000 0.468 109 G N 2.586 111.116 108.800 -0.450 0.000 2.462 109 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 109 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 109 G C 1.456 176.332 174.900 -0.040 0.000 1.121 109 G CA 0.693 45.666 45.100 -0.212 0.000 0.758 109 G HN 0.646 nan 8.290 nan 0.000 0.559 110 R N -0.924 119.568 120.500 -0.014 0.000 2.236 110 R HA 0.015 4.355 4.340 -0.000 0.000 0.208 110 R C 1.060 177.536 176.300 0.294 0.000 1.036 110 R CA 0.454 56.630 56.100 0.128 0.000 1.001 110 R CB -0.058 30.331 30.300 0.149 0.000 0.896 110 R HN 0.438 nan 8.270 nan 0.000 0.464 111 Y N -0.734 119.664 120.300 0.163 0.000 2.461 111 Y HA 0.401 4.951 4.550 -0.000 0.000 0.277 111 Y C 0.951 177.073 175.900 0.369 0.000 1.182 111 Y CA -0.014 58.092 58.100 0.010 0.000 1.276 111 Y CB 0.339 38.720 38.460 -0.132 0.000 1.087 111 Y HN 0.177 nan 8.280 nan 0.000 0.519 112 G N 0.181 109.262 108.800 0.469 0.000 2.369 112 G HA2 0.145 4.105 3.960 -0.000 0.000 0.307 112 G HA3 0.145 4.105 3.960 -0.000 0.000 0.307 112 G C -1.842 173.053 174.900 -0.009 0.000 1.327 112 G CA -0.967 44.401 45.100 0.447 0.000 0.963 112 G HN 0.126 nan 8.290 nan 0.000 0.590 113 N N 0.067 118.570 118.700 -0.329 0.000 2.635 113 N HA 0.344 5.084 4.740 -0.000 0.000 0.260 113 N C -2.154 173.057 175.510 -0.497 0.000 1.078 113 N CA -0.809 51.850 53.050 -0.651 0.000 1.012 113 N CB 2.809 41.182 38.487 -0.190 0.000 1.677 113 N HN 0.194 nan 8.380 nan 0.000 0.514 114 P HA -0.121 nan 4.420 nan 0.000 0.216 114 P C 1.288 178.591 177.300 0.007 0.000 1.153 114 P CA 1.598 64.665 63.100 -0.055 0.000 0.858 114 P CB 0.201 31.890 31.700 -0.019 0.000 0.789 115 T N -0.962 113.573 114.554 -0.031 0.000 2.833 115 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 115 T C 1.750 176.467 174.700 0.028 0.000 1.054 115 T CA 1.939 64.051 62.100 0.020 0.000 1.135 115 T CB -0.656 68.222 68.868 0.017 0.000 0.869 115 T HN 0.183 nan 8.240 nan 0.000 0.466 116 T N 1.697 116.257 114.554 0.011 0.000 2.770 116 T HA -0.067 4.283 4.350 -0.000 0.000 0.258 116 T C 2.158 176.890 174.700 0.053 0.000 1.039 116 T CA 1.456 63.575 62.100 0.031 0.000 1.143 116 T CB -0.612 68.279 68.868 0.039 0.000 0.866 116 T HN 0.414 nan 8.240 nan 0.000 0.428 117 V N 1.235 121.210 119.914 0.102 0.000 2.363 117 V HA -0.204 3.916 4.120 -0.000 0.000 0.254 117 V C 2.305 178.436 176.094 0.060 0.000 1.074 117 V CA 1.693 64.064 62.300 0.119 0.000 1.069 117 V CB -1.719 30.226 31.823 0.203 0.000 0.659 117 V HN 0.316 nan 8.190 nan 0.000 0.455 118 V N 0.457 120.400 119.914 0.049 0.000 2.214 118 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 118 V C 2.568 178.648 176.094 -0.023 0.000 1.047 118 V CA 2.556 64.864 62.300 0.015 0.000 0.998 118 V CB -0.974 30.861 31.823 0.019 0.000 0.633 118 V HN 0.618 nan 8.190 nan 0.000 0.446 119 L N 0.078 121.286 121.223 -0.024 0.000 2.081 119 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 119 L C 2.268 179.111 176.870 -0.046 0.000 1.080 119 L CA 2.043 56.854 54.840 -0.049 0.000 0.754 119 L CB -0.843 41.192 42.059 -0.041 0.000 0.893 119 L HN 0.429 nan 8.230 nan 0.000 0.433 120 E N -0.441 119.748 120.200 -0.018 0.000 2.012 120 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 120 E C 2.052 178.631 176.600 -0.035 0.000 1.007 120 E CA 1.745 58.137 56.400 -0.014 0.000 0.816 120 E CB -0.161 29.550 29.700 0.019 0.000 0.762 120 E HN 0.630 nan 8.360 nan 0.000 0.451 121 E N 0.607 120.786 120.200 -0.035 0.000 2.085 121 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 121 E C 2.109 178.629 176.600 -0.133 0.000 0.994 121 E CA 0.897 57.258 56.400 -0.066 0.000 0.801 121 E CB -0.090 29.577 29.700 -0.055 0.000 0.743 121 E HN 0.118 nan 8.360 nan 0.000 0.453 122 K N 0.931 121.245 120.400 -0.143 0.000 1.987 122 K HA -0.197 4.123 4.320 -0.000 0.000 0.216 122 K C 2.188 178.697 176.600 -0.152 0.000 1.051 122 K CA 1.516 57.693 56.287 -0.184 0.000 0.942 122 K CB -0.196 32.216 32.500 -0.147 0.000 0.722 122 K HN 0.053 nan 8.250 nan 0.000 0.444 123 I N 0.592 121.096 120.570 -0.110 0.000 2.208 123 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 123 I C 2.400 178.471 176.117 -0.076 0.000 1.097 123 I CA 1.073 62.316 61.300 -0.094 0.000 1.363 123 I CB -0.301 37.656 38.000 -0.073 0.000 1.051 123 I HN 0.218 nan 8.210 nan 0.000 0.413 124 S N 0.589 116.249 115.700 -0.065 0.000 2.368 124 S HA -0.311 4.159 4.470 -0.000 0.000 0.226 124 S C 2.239 176.806 174.600 -0.056 0.000 1.044 124 S CA 1.791 59.964 58.200 -0.046 0.000 1.062 124 S CB -0.475 62.701 63.200 -0.040 0.000 0.931 124 S HN 0.586 nan 8.310 nan 0.000 0.440 125 A N 1.365 124.125 122.820 -0.100 0.000 1.865 125 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 125 A C 2.160 179.698 177.584 -0.076 0.000 1.191 125 A CA 1.474 53.449 52.037 -0.104 0.000 0.623 125 A CB -0.939 17.924 19.000 -0.228 0.000 0.826 125 A HN 0.457 nan 8.150 nan 0.000 0.444 126 L N -0.630 120.537 121.223 -0.094 0.000 1.956 126 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 126 L C 2.571 179.413 176.870 -0.047 0.000 1.073 126 L CA 1.859 56.652 54.840 -0.078 0.000 0.762 126 L CB -0.693 41.306 42.059 -0.099 0.000 0.889 126 L HN 0.417 nan 8.230 nan 0.000 0.433 127 E N 0.024 120.204 120.200 -0.032 0.000 2.409 127 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 127 E C 1.164 177.766 176.600 0.003 0.000 1.024 127 E CA 0.764 57.167 56.400 0.006 0.000 0.861 127 E CB -0.277 29.448 29.700 0.042 0.000 0.788 127 E HN 0.601 nan 8.360 nan 0.000 0.521 128 G N 1.211 110.005 108.800 -0.011 0.000 2.314 128 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.292 128 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.292 128 G C 0.261 175.163 174.900 0.003 0.000 1.059 128 G CA 0.466 45.563 45.100 -0.005 0.000 0.982 128 G HN 0.494 nan 8.290 nan 0.000 0.505 129 A N -1.108 121.713 122.820 0.002 0.000 2.282 129 A HA 0.886 5.206 4.320 -0.000 0.000 0.324 129 A C 1.015 178.602 177.584 0.004 0.000 1.119 129 A CA 0.530 52.571 52.037 0.007 0.000 0.880 129 A CB 0.888 19.895 19.000 0.011 0.000 1.294 129 A HN 0.352 nan 8.150 nan 0.000 0.493 130 E N -0.719 119.485 120.200 0.006 0.000 2.076 130 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 130 E C 0.355 176.957 176.600 0.004 0.000 0.979 130 E CA 1.136 57.539 56.400 0.005 0.000 0.807 130 E CB 0.148 29.851 29.700 0.004 0.000 0.761 130 E HN 0.653 nan 8.360 nan 0.000 0.454 131 S N -1.234 114.467 115.700 0.002 0.000 2.552 131 S HA 0.348 4.818 4.470 -0.000 0.000 0.272 131 S C -1.048 173.549 174.600 -0.004 0.000 1.150 131 S CA -0.905 57.295 58.200 -0.001 0.000 0.849 131 S CB 1.920 65.120 63.200 0.000 0.000 1.113 131 S HN -0.038 nan 8.310 nan 0.000 0.458 132 T N 2.836 117.386 114.554 -0.007 0.000 2.908 132 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 132 T C -1.316 173.372 174.700 -0.020 0.000 1.034 132 T CA -0.513 61.580 62.100 -0.011 0.000 1.010 132 T CB 1.404 70.264 68.868 -0.013 0.000 1.068 132 T HN 0.774 nan 8.240 nan 0.000 0.481 133 L N 2.148 123.347 121.223 -0.041 0.000 2.381 133 L HA 0.792 5.132 4.340 -0.000 0.000 0.268 133 L C -1.906 174.906 176.870 -0.096 0.000 0.997 133 L CA -0.710 54.084 54.840 -0.078 0.000 0.818 133 L CB 1.491 43.475 42.059 -0.125 0.000 1.310 133 L HN 0.583 nan 8.230 nan 0.000 0.416 134 L N 4.699 125.857 121.223 -0.110 0.000 2.349 134 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 134 L C -0.269 176.516 176.870 -0.141 0.000 0.996 134 L CA -0.138 54.646 54.840 -0.093 0.000 0.825 134 L CB 1.819 43.858 42.059 -0.034 0.000 1.243 134 L HN 0.725 nan 8.230 nan 0.000 0.412 135 M N 1.284 120.806 119.600 -0.130 0.000 2.513 135 M HA 0.502 4.982 4.480 -0.000 0.000 0.250 135 M C 1.042 177.338 176.300 -0.007 0.000 1.145 135 M CA 0.153 55.401 55.300 -0.086 0.000 0.948 135 M CB 1.027 33.571 32.600 -0.093 0.000 1.405 135 M HN 0.555 nan 8.290 nan 0.000 0.546 136 A N -0.530 122.306 122.820 0.026 0.000 2.238 136 A HA 0.438 4.758 4.320 -0.000 0.000 0.210 136 A C 0.216 177.786 177.584 -0.023 0.000 1.179 136 A CA 0.848 52.893 52.037 0.013 0.000 0.827 136 A CB -0.256 18.763 19.000 0.033 0.000 0.856 136 A HN 0.739 nan 8.150 nan 0.000 0.488 137 S N -3.619 112.056 115.700 -0.042 0.000 2.606 137 S HA 0.422 4.892 4.470 -0.000 0.000 0.290 137 S C 0.895 175.439 174.600 -0.093 0.000 1.103 137 S CA 0.345 58.503 58.200 -0.070 0.000 0.870 137 S CB 0.384 63.545 63.200 -0.064 0.000 1.077 137 S HN 0.976 nan 8.310 nan 0.000 0.448 138 G N 2.475 111.203 108.800 -0.120 0.000 2.574 138 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 138 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 138 G C 1.361 176.175 174.900 -0.144 0.000 1.173 138 G CA 1.615 46.633 45.100 -0.138 0.000 0.772 138 G HN 0.650 nan 8.290 nan 0.000 0.585 139 M N 0.191 119.706 119.600 -0.141 0.000 2.089 139 M HA -0.118 4.362 4.480 -0.000 0.000 0.257 139 M C 2.725 178.916 176.300 -0.182 0.000 1.071 139 M CA 0.897 56.113 55.300 -0.140 0.000 1.096 139 M CB -1.656 30.894 32.600 -0.083 0.000 1.330 139 M HN 0.392 nan 8.290 nan 0.000 0.403 140 C N -0.180 119.041 119.300 -0.132 0.000 2.393 140 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 140 C C 2.837 177.741 174.990 -0.144 0.000 1.215 140 C CA 1.329 60.277 59.018 -0.117 0.000 1.743 140 C CB -1.379 26.334 27.740 -0.045 0.000 2.044 140 C HN 0.651 nan 8.230 nan 0.000 0.464 141 A N 0.996 123.738 122.820 -0.130 0.000 1.849 141 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 141 A C 2.315 179.795 177.584 -0.173 0.000 1.225 141 A CA 3.656 55.613 52.037 -0.133 0.000 0.653 141 A CB -1.508 17.427 19.000 -0.108 0.000 0.844 141 A HN 0.828 nan 8.150 nan 0.000 0.453 142 S N -0.936 114.647 115.700 -0.195 0.000 2.369 142 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 142 S C 1.948 176.308 174.600 -0.400 0.000 1.043 142 S CA 2.172 60.197 58.200 -0.292 0.000 1.074 142 S CB -1.541 61.495 63.200 -0.273 0.000 0.962 142 S HN 0.622 nan 8.310 nan 0.000 0.433 143 T N 2.097 116.346 114.554 -0.508 0.000 2.597 143 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 143 T C 1.875 176.320 174.700 -0.425 0.000 1.053 143 T CA 1.874 63.469 62.100 -0.842 0.000 1.165 143 T CB -0.706 67.681 68.868 -0.801 0.000 0.863 143 T HN 0.280 nan 8.240 nan 0.000 0.427 144 V N 2.117 121.893 119.914 -0.230 0.000 2.237 144 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 144 V C 2.515 178.567 176.094 -0.070 0.000 1.046 144 V CA 2.199 64.448 62.300 -0.085 0.000 1.007 144 V CB -0.717 31.088 31.823 -0.030 0.000 0.638 144 V HN 0.549 nan 8.190 nan 0.000 0.445 145 M N -0.578 118.957 119.600 -0.108 0.000 2.128 145 M HA -0.287 4.193 4.480 -0.000 0.000 0.253 145 M C 2.112 178.366 176.300 -0.077 0.000 1.079 145 M CA 2.216 57.461 55.300 -0.092 0.000 1.082 145 M CB -0.464 32.063 32.600 -0.122 0.000 1.335 145 M HN 0.316 nan 8.290 nan 0.000 0.401 146 L N 0.226 121.388 121.223 -0.101 0.000 1.948 146 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 146 L C 2.415 179.313 176.870 0.045 0.000 1.074 146 L CA 1.361 56.186 54.840 -0.025 0.000 0.753 146 L CB -0.810 41.297 42.059 0.081 0.000 0.888 146 L HN 0.333 nan 8.230 nan 0.000 0.432 147 L N -0.339 120.950 121.223 0.109 0.000 2.351 147 L HA -0.212 4.128 4.340 -0.000 0.000 0.220 147 L C 2.568 179.467 176.870 0.050 0.000 1.127 147 L CA 1.113 56.012 54.840 0.098 0.000 0.786 147 L CB -0.949 41.193 42.059 0.138 0.000 0.914 147 L HN 0.268 nan 8.230 nan 0.000 0.443 148 A N -0.028 122.809 122.820 0.028 0.000 1.878 148 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 148 A C 2.164 179.757 177.584 0.015 0.000 1.192 148 A CA 1.118 53.166 52.037 0.018 0.000 0.619 148 A CB -0.337 18.665 19.000 0.004 0.000 0.837 148 A HN 0.359 nan 8.150 nan 0.000 0.446 149 L N -0.619 120.611 121.223 0.012 0.000 2.286 149 L HA 0.129 4.469 4.340 -0.000 0.000 0.203 149 L C 0.339 177.223 176.870 0.024 0.000 1.068 149 L CA -0.024 54.826 54.840 0.017 0.000 0.811 149 L CB -0.371 41.698 42.059 0.017 0.000 0.989 149 L HN 0.000 nan 8.230 nan 0.000 0.467 150 V N 2.590 122.518 119.914 0.023 0.000 2.446 150 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 150 V C -1.841 174.270 176.094 0.028 0.000 1.030 150 V CA -1.082 61.234 62.300 0.027 0.000 1.033 150 V CB -0.102 31.733 31.823 0.020 0.000 0.993 150 V HN 0.061 nan 8.190 nan 0.000 0.477 151 P HA 0.361 nan 4.420 nan 0.000 0.277 151 P C -0.396 176.919 177.300 0.025 0.000 1.271 151 P CA -0.513 62.603 63.100 0.027 0.000 0.795 151 P CB 0.565 32.282 31.700 0.029 0.000 1.101 152 A N 0.193 123.026 122.820 0.021 0.000 2.462 152 A HA 0.444 4.764 4.320 -0.000 0.000 0.243 152 A C 1.455 179.053 177.584 0.023 0.000 1.076 152 A CA 0.518 52.564 52.037 0.016 0.000 0.773 152 A CB -1.510 17.497 19.000 0.012 0.000 1.010 152 A HN 0.867 nan 8.150 nan 0.000 0.493 153 G N 1.394 110.208 108.800 0.023 0.000 2.196 153 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.268 153 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.268 153 G C 0.980 175.911 174.900 0.053 0.000 0.975 153 G CA 1.046 46.165 45.100 0.031 0.000 0.648 153 G HN 1.876 nan 8.290 nan 0.000 0.538 154 G N -1.166 107.669 108.800 0.058 0.000 2.653 154 G HA2 0.499 4.459 3.960 -0.000 0.000 0.265 154 G HA3 0.499 4.459 3.960 -0.000 0.000 0.265 154 G C -0.320 174.670 174.900 0.150 0.000 1.237 154 G CA 0.288 45.440 45.100 0.087 0.000 0.946 154 G HN 0.750 nan 8.290 nan 0.000 0.522 155 H N -1.251 117.840 119.070 0.034 0.000 2.690 155 H HA 0.664 5.220 4.556 -0.000 0.000 0.368 155 H C -0.610 174.757 175.328 0.064 0.000 1.150 155 H CA -0.941 55.133 56.048 0.044 0.000 1.174 155 H CB 1.695 31.482 29.762 0.043 0.000 1.684 155 H HN 0.490 nan 8.280 nan 0.000 0.538 156 I N 3.257 123.562 120.570 -0.443 0.000 2.894 156 I HA 0.595 4.765 4.170 -0.000 0.000 0.302 156 I C -1.774 174.189 176.117 -0.257 0.000 1.188 156 I CA -0.874 60.304 61.300 -0.203 0.000 1.014 156 I CB 2.127 40.086 38.000 -0.068 0.000 1.242 156 I HN 0.387 nan 8.210 nan 0.000 0.430 157 V N 4.479 124.419 119.914 0.044 0.000 2.555 157 V HA 0.716 4.836 4.120 -0.000 0.000 0.302 157 V C -0.063 176.229 176.094 0.330 0.000 1.038 157 V CA -0.312 62.107 62.300 0.197 0.000 0.887 157 V CB 1.731 33.735 31.823 0.302 0.000 0.991 157 V HN 0.905 nan 8.190 nan 0.000 0.434 158 T N 1.527 116.237 114.554 0.259 0.000 2.894 158 T HA 0.541 4.891 4.350 -0.000 0.000 0.309 158 T C -0.174 174.644 174.700 0.196 0.000 1.208 158 T CA 0.061 62.257 62.100 0.161 0.000 1.016 158 T CB 1.949 70.913 68.868 0.160 0.000 1.192 158 T HN 0.970 nan 8.240 nan 0.000 0.491 159 T N 0.641 115.267 114.554 0.121 0.000 2.813 159 T HA 0.276 4.626 4.350 -0.000 0.000 0.297 159 T C 1.865 176.637 174.700 0.120 0.000 1.036 159 T CA 0.366 62.551 62.100 0.141 0.000 1.044 159 T CB 0.626 69.551 68.868 0.094 0.000 0.993 159 T HN 0.955 nan 8.240 nan 0.000 0.535 160 T N -1.281 113.352 114.554 0.132 0.000 2.737 160 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 160 T C 0.442 175.213 174.700 0.118 0.000 1.038 160 T CA 0.778 62.961 62.100 0.139 0.000 1.144 160 T CB -0.733 68.232 68.868 0.163 0.000 0.866 160 T HN 0.610 nan 8.240 nan 0.000 0.434 161 D N 1.239 121.713 120.400 0.125 0.000 2.342 161 D HA 0.448 5.088 4.640 -0.000 0.000 0.260 161 D C -0.719 175.630 176.300 0.082 0.000 1.278 161 D CA -0.052 54.016 54.000 0.113 0.000 0.910 161 D CB 0.248 41.140 40.800 0.153 0.000 1.079 161 D HN 0.381 nan 8.370 nan 0.000 0.496 162 C N 2.691 122.033 119.300 0.069 0.000 3.236 162 C HA 0.354 4.814 4.460 -0.000 0.000 0.312 162 C C -0.959 174.122 174.990 0.151 0.000 1.374 162 C CA -0.935 58.151 59.018 0.113 0.000 1.455 162 C CB 1.096 28.904 27.740 0.113 0.000 1.834 162 C HN 0.579 nan 8.230 nan 0.000 0.460 163 Y N 2.595 122.943 120.300 0.081 0.000 2.480 163 Y HA 0.293 4.843 4.550 -0.000 0.000 0.341 163 Y C 1.526 177.444 175.900 0.031 0.000 1.031 163 Y CA 0.339 58.483 58.100 0.075 0.000 1.295 163 Y CB 0.256 38.766 38.460 0.083 0.000 1.162 163 Y HN 0.755 nan 8.280 nan 0.000 0.523 164 R N 3.603 123.885 120.500 -0.363 0.000 2.259 164 R HA -0.348 3.992 4.340 -0.000 0.000 0.247 164 R C 1.743 177.910 176.300 -0.222 0.000 1.114 164 R CA 2.724 58.605 56.100 -0.364 0.000 0.926 164 R CB -0.316 29.638 30.300 -0.577 0.000 0.937 164 R HN 0.714 nan 8.270 nan 0.000 0.434 165 K N -0.940 119.314 120.400 -0.243 0.000 1.987 165 K HA -0.070 4.250 4.320 -0.000 0.000 0.216 165 K C 2.159 178.826 176.600 0.111 0.000 1.051 165 K CA 2.411 58.692 56.287 -0.010 0.000 0.942 165 K CB -0.948 31.614 32.500 0.104 0.000 0.722 165 K HN 0.381 nan 8.250 nan 0.000 0.444 166 T N 0.529 115.215 114.554 0.221 0.000 2.714 166 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 166 T C 1.882 176.697 174.700 0.192 0.000 1.036 166 T CA 1.895 64.120 62.100 0.208 0.000 1.148 166 T CB -0.248 68.791 68.868 0.284 0.000 0.856 166 T HN 0.218 nan 8.240 nan 0.000 0.462 167 R N 0.412 120.988 120.500 0.127 0.000 2.113 167 R HA -0.070 4.269 4.340 -0.000 0.000 0.231 167 R C 2.389 178.740 176.300 0.086 0.000 1.129 167 R CA 1.772 57.922 56.100 0.082 0.000 0.915 167 R CB -0.634 29.660 30.300 -0.009 0.000 0.837 167 R HN 0.392 nan 8.270 nan 0.000 0.430 168 I N -0.057 120.548 120.570 0.059 0.000 2.091 168 I HA -0.383 3.787 4.170 -0.000 0.000 0.240 168 I C 2.231 178.400 176.117 0.086 0.000 1.046 168 I CA 1.848 63.182 61.300 0.057 0.000 1.306 168 I CB -0.560 37.464 38.000 0.040 0.000 1.018 168 I HN 0.237 nan 8.210 nan 0.000 0.404 169 F N 1.535 121.482 119.950 -0.006 0.000 2.115 169 F HA -0.283 4.244 4.527 -0.000 0.000 0.300 169 F C 2.262 178.053 175.800 -0.015 0.000 1.092 169 F CA 1.866 59.859 58.000 -0.013 0.000 1.245 169 F CB -0.278 38.709 39.000 -0.022 0.000 0.995 169 F HN -0.046 nan 8.300 nan 0.000 0.481 170 I N -0.265 120.322 120.570 0.028 0.000 2.353 170 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 170 I C 2.033 178.099 176.117 -0.084 0.000 1.119 170 I CA 1.328 62.589 61.300 -0.066 0.000 1.417 170 I CB -0.558 37.479 38.000 0.061 0.000 1.078 170 I HN 0.138 nan 8.210 nan 0.000 0.421 171 E N -0.023 120.161 120.200 -0.027 0.000 2.481 171 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 171 E C 1.656 178.233 176.600 -0.039 0.000 1.047 171 E CA 1.339 57.732 56.400 -0.013 0.000 0.867 171 E CB 0.230 29.946 29.700 0.028 0.000 0.858 171 E HN 0.593 nan 8.360 nan 0.000 0.513 172 T N -3.109 111.394 114.554 -0.085 0.000 3.010 172 T HA 0.120 4.470 4.350 -0.000 0.000 0.253 172 T C 1.519 176.132 174.700 -0.144 0.000 0.939 172 T CA -0.293 61.757 62.100 -0.083 0.000 0.910 172 T CB 0.183 69.026 68.868 -0.041 0.000 1.226 172 T HN -0.099 nan 8.240 nan 0.000 0.508 173 I N 1.610 122.008 120.570 -0.287 0.000 2.681 173 I HA 0.327 4.497 4.170 -0.000 0.000 0.247 173 I C 2.476 178.360 176.117 -0.388 0.000 1.091 173 I CA 0.330 61.406 61.300 -0.373 0.000 1.442 173 I CB -1.386 36.239 38.000 -0.626 0.000 1.219 173 I HN 0.194 nan 8.210 nan 0.000 0.451 174 L N 1.928 122.827 121.223 -0.540 0.000 2.051 174 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 174 L C -0.201 176.568 176.870 -0.168 0.000 1.076 174 L CA 1.855 56.493 54.840 -0.336 0.000 0.758 174 L CB -2.272 39.615 42.059 -0.286 0.000 0.890 174 L HN 0.193 nan 8.230 nan 0.000 0.433 175 P HA -0.204 nan 4.420 nan 0.000 0.218 175 P C 1.274 178.539 177.300 -0.060 0.000 1.146 175 P CA 1.485 64.543 63.100 -0.070 0.000 0.813 175 P CB -0.066 31.601 31.700 -0.055 0.000 0.778 176 K N -0.407 119.944 120.400 -0.081 0.000 2.103 176 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 176 K C 1.928 178.502 176.600 -0.042 0.000 1.048 176 K CA 1.299 57.552 56.287 -0.057 0.000 0.930 176 K CB -0.299 32.163 32.500 -0.064 0.000 0.716 176 K HN 0.214 nan 8.250 nan 0.000 0.444 177 M N -0.129 119.440 119.600 -0.052 0.000 2.633 177 M HA 0.123 4.603 4.480 -0.000 0.000 0.226 177 M C 0.757 177.047 176.300 -0.017 0.000 1.137 177 M CA 0.606 55.889 55.300 -0.029 0.000 1.020 177 M CB 0.225 32.807 32.600 -0.031 0.000 1.675 177 M HN 0.352 nan 8.290 nan 0.000 0.500 178 G N 2.231 111.021 108.800 -0.017 0.000 2.168 178 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 178 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 178 G C 0.063 174.970 174.900 0.012 0.000 0.997 178 G CA -0.084 45.015 45.100 -0.001 0.000 0.708 178 G HN 0.554 nan 8.290 nan 0.000 0.520 179 I N 1.772 122.341 120.570 -0.002 0.000 2.322 179 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 179 I C 1.027 177.164 176.117 0.033 0.000 1.060 179 I CA 0.118 61.427 61.300 0.015 0.000 1.309 179 I CB 1.170 39.159 38.000 -0.019 0.000 1.415 179 I HN 0.165 nan 8.210 nan 0.000 0.492 180 T N 5.365 119.988 114.554 0.115 0.000 2.928 180 T HA 0.805 5.155 4.350 -0.000 0.000 0.284 180 T C -0.366 174.434 174.700 0.167 0.000 1.008 180 T CA -0.393 61.815 62.100 0.181 0.000 1.057 180 T CB 1.202 70.215 68.868 0.242 0.000 1.018 180 T HN 0.693 nan 8.240 nan 0.000 0.493 181 A N 2.336 125.204 122.820 0.080 0.000 2.569 181 A HA 0.769 5.089 4.320 -0.000 0.000 0.290 181 A C -0.536 177.076 177.584 0.046 0.000 1.136 181 A CA -0.790 51.133 52.037 -0.190 0.000 0.710 181 A CB 1.780 20.722 19.000 -0.098 0.000 1.303 181 A HN 0.779 nan 8.150 nan 0.000 0.413 182 T N 0.832 115.376 114.554 -0.018 0.000 2.848 182 T HA 0.547 4.897 4.350 -0.000 0.000 0.285 182 T C -0.839 173.933 174.700 0.120 0.000 0.995 182 T CA -0.309 61.876 62.100 0.140 0.000 0.970 182 T CB 1.311 70.328 68.868 0.248 0.000 0.976 182 T HN 0.610 nan 8.240 nan 0.000 0.441 183 V N 5.515 125.504 119.914 0.125 0.000 2.370 183 V HA 0.622 4.742 4.120 -0.000 0.000 0.279 183 V C 0.207 176.378 176.094 0.129 0.000 1.029 183 V CA -0.744 61.635 62.300 0.133 0.000 0.870 183 V CB 0.467 32.369 31.823 0.131 0.000 0.984 183 V HN 0.840 nan 8.190 nan 0.000 0.451 184 I N 0.254 120.910 120.570 0.144 0.000 3.002 184 I HA 0.658 4.828 4.170 -0.000 0.000 0.310 184 I C -0.433 175.761 176.117 0.127 0.000 1.087 184 I CA -0.810 60.562 61.300 0.121 0.000 1.017 184 I CB 2.215 40.277 38.000 0.103 0.000 1.226 184 I HN 0.514 nan 8.210 nan 0.000 0.443 185 D N 3.505 123.965 120.400 0.100 0.000 2.382 185 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 185 D C -1.825 174.541 176.300 0.110 0.000 1.120 185 D CA -1.462 52.597 54.000 0.098 0.000 0.890 185 D CB 2.030 42.874 40.800 0.072 0.000 1.201 185 D HN 0.349 nan 8.370 nan 0.000 0.433 186 P HA -0.127 nan 4.420 nan 0.000 0.217 186 P C 0.579 177.945 177.300 0.109 0.000 1.148 186 P CA 1.343 64.523 63.100 0.133 0.000 0.828 186 P CB 0.242 32.017 31.700 0.124 0.000 0.783 187 A N -0.788 122.086 122.820 0.089 0.000 1.911 187 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 187 A C 1.395 179.012 177.584 0.054 0.000 1.189 187 A CA 0.403 52.486 52.037 0.076 0.000 0.639 187 A CB -1.207 17.842 19.000 0.082 0.000 0.839 187 A HN 0.050 nan 8.150 nan 0.000 0.449 188 D N 1.262 121.691 120.400 0.049 0.000 2.612 188 D HA 0.028 4.668 4.640 -0.000 0.000 0.260 188 D C 1.087 177.391 176.300 0.007 0.000 1.315 188 D CA 0.250 54.269 54.000 0.031 0.000 1.376 188 D CB -0.004 40.817 40.800 0.035 0.000 1.147 188 D HN 0.077 nan 8.370 nan 0.000 0.521 189 V N 3.294 123.208 119.914 0.000 0.000 2.515 189 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 189 V C 2.548 178.619 176.094 -0.038 0.000 1.058 189 V CA 1.811 64.092 62.300 -0.032 0.000 1.064 189 V CB -0.575 31.237 31.823 -0.019 0.000 0.675 189 V HN 0.609 nan 8.190 nan 0.000 0.461 190 G N 0.168 108.960 108.800 -0.014 0.000 2.514 190 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 190 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 190 G C 1.819 176.709 174.900 -0.017 0.000 1.198 190 G CA 1.271 46.364 45.100 -0.012 0.000 0.780 190 G HN 0.603 nan 8.290 nan 0.000 0.565 191 A N 0.540 123.355 122.820 -0.008 0.000 1.903 191 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 191 A C 2.430 179.999 177.584 -0.024 0.000 1.191 191 A CA 2.083 54.119 52.037 -0.001 0.000 0.638 191 A CB -0.632 18.379 19.000 0.017 0.000 0.823 191 A HN 0.624 nan 8.150 nan 0.000 0.451 192 L N -0.068 121.113 121.223 -0.070 0.000 1.989 192 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 192 L C 2.383 179.188 176.870 -0.108 0.000 1.071 192 L CA 2.972 57.724 54.840 -0.147 0.000 0.749 192 L CB -0.734 41.148 42.059 -0.295 0.000 0.890 192 L HN 0.617 nan 8.230 nan 0.000 0.431 193 E N -0.777 119.372 120.200 -0.086 0.000 2.085 193 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 193 E C 2.167 178.749 176.600 -0.030 0.000 0.994 193 E CA 1.776 58.143 56.400 -0.056 0.000 0.801 193 E CB -0.369 29.307 29.700 -0.040 0.000 0.743 193 E HN 0.488 nan 8.360 nan 0.000 0.453 194 L N 1.071 122.282 121.223 -0.020 0.000 1.955 194 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 194 L C 2.386 179.257 176.870 0.002 0.000 1.072 194 L CA 2.679 57.516 54.840 -0.005 0.000 0.755 194 L CB -1.213 40.847 42.059 0.001 0.000 0.888 194 L HN 0.175 nan 8.230 nan 0.000 0.432 195 A N -0.444 122.382 122.820 0.011 0.000 1.948 195 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 195 A C 2.220 179.826 177.584 0.037 0.000 1.177 195 A CA 1.993 54.053 52.037 0.039 0.000 0.636 195 A CB -1.108 17.935 19.000 0.072 0.000 0.815 195 A HN 0.520 nan 8.150 nan 0.000 0.449 196 L N 0.304 121.532 121.223 0.008 0.000 2.189 196 L HA -0.180 4.160 4.340 -0.000 0.000 0.214 196 L C 1.917 178.795 176.870 0.014 0.000 1.097 196 L CA 1.715 56.559 54.840 0.006 0.000 0.764 196 L CB -1.247 40.795 42.059 -0.028 0.000 0.900 196 L HN 0.497 nan 8.230 nan 0.000 0.436 197 N N -1.701 117.003 118.700 0.007 0.000 2.428 197 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 197 N C 1.568 177.079 175.510 0.002 0.000 1.028 197 N CA 0.307 53.360 53.050 0.005 0.000 0.877 197 N CB 0.217 38.705 38.487 0.001 0.000 1.064 197 N HN 0.426 nan 8.380 nan 0.000 0.434 198 Q N 1.187 120.987 119.800 -0.000 0.000 1.967 198 Q HA -0.123 4.217 4.340 -0.000 0.000 0.210 198 Q C 0.520 176.503 176.000 -0.028 0.000 1.005 198 Q CA 1.625 57.420 55.803 -0.013 0.000 0.862 198 Q CB -0.018 28.712 28.738 -0.014 0.000 0.939 198 Q HN 0.140 nan 8.270 nan 0.000 0.417 199 K N 0.190 120.566 120.400 -0.040 0.000 2.416 199 K HA 0.226 4.546 4.320 -0.000 0.000 0.244 199 K C -0.395 176.205 176.600 0.000 0.000 1.044 199 K CA -0.527 55.717 56.287 -0.071 0.000 0.972 199 K CB 0.753 33.105 32.500 -0.247 0.000 1.286 199 K HN -0.213 nan 8.250 nan 0.000 0.500 200 K N 1.975 122.384 120.400 0.014 0.000 2.290 200 K HA 0.188 4.508 4.320 -0.000 0.000 0.250 200 K C -1.123 175.549 176.600 0.120 0.000 1.092 200 K CA -0.295 56.026 56.287 0.056 0.000 1.006 200 K CB 0.296 32.820 32.500 0.040 0.000 1.549 200 K HN 0.337 nan 8.250 nan 0.000 0.436 201 V N 4.213 124.214 119.914 0.146 0.000 2.585 201 V HA -0.045 4.075 4.120 -0.000 0.000 0.296 201 V C 1.190 177.355 176.094 0.119 0.000 1.035 201 V CA 0.228 62.633 62.300 0.176 0.000 1.084 201 V CB 0.707 32.620 31.823 0.150 0.000 0.953 201 V HN 0.724 nan 8.190 nan 0.000 0.483 202 N N 3.012 121.779 118.700 0.112 0.000 2.368 202 N HA 0.322 5.062 4.740 -0.000 0.000 0.176 202 N C -0.041 175.520 175.510 0.085 0.000 1.021 202 N CA 0.273 53.374 53.050 0.086 0.000 0.888 202 N CB 0.418 38.949 38.487 0.073 0.000 0.995 202 N HN 0.677 nan 8.380 nan 0.000 0.437 203 L N -1.622 119.659 121.223 0.097 0.000 2.643 203 L HA 0.426 4.766 4.340 -0.000 0.000 0.256 203 L C -2.021 174.962 176.870 0.189 0.000 0.931 203 L CA -0.951 53.962 54.840 0.121 0.000 0.895 203 L CB 1.222 43.336 42.059 0.091 0.000 1.430 203 L HN -0.164 nan 8.230 nan 0.000 0.419 204 F N 5.104 125.080 119.950 0.043 0.000 2.385 204 F HA 0.644 5.171 4.527 -0.000 0.000 0.360 204 F C -1.457 174.412 175.800 0.115 0.000 1.122 204 F CA -1.057 56.974 58.000 0.050 0.000 1.090 204 F CB 1.215 40.214 39.000 -0.001 0.000 1.150 204 F HN 0.436 nan 8.300 nan 0.000 0.472 205 F N 5.964 125.600 119.950 -0.523 0.000 2.482 205 F HA 0.684 5.211 4.527 -0.000 0.000 0.331 205 F C -0.713 174.699 175.800 -0.647 0.000 1.115 205 F CA -0.132 57.570 58.000 -0.497 0.000 0.955 205 F CB 1.637 40.513 39.000 -0.208 0.000 1.136 205 F HN 0.605 nan 8.300 nan 0.000 0.452 206 T N 4.742 118.411 114.554 -1.475 0.000 2.770 206 T HA 0.306 4.656 4.350 -0.000 0.000 0.323 206 T C -2.015 172.200 174.700 -0.809 0.000 1.683 206 T CA -0.796 60.652 62.100 -1.086 0.000 1.024 206 T CB 1.279 69.719 68.868 -0.714 0.000 1.557 206 T HN 0.811 nan 8.240 nan 0.000 0.494 207 E N 1.217 121.134 120.200 -0.472 0.000 2.195 207 E HA 0.661 5.011 4.350 -0.000 0.000 0.271 207 E C -1.156 175.396 176.600 -0.081 0.000 0.923 207 E CA -0.837 55.423 56.400 -0.234 0.000 0.790 207 E CB 1.886 31.530 29.700 -0.093 0.000 1.155 207 E HN 0.533 nan 8.360 nan 0.000 0.402 208 S N 3.054 118.738 115.700 -0.026 0.000 2.668 208 S HA 0.441 4.911 4.470 -0.000 0.000 0.277 208 S C -2.825 171.808 174.600 0.056 0.000 1.170 208 S CA -1.229 56.982 58.200 0.018 0.000 0.994 208 S CB 1.331 64.527 63.200 -0.007 0.000 1.051 208 S HN 0.310 nan 8.310 nan 0.000 0.484 209 P HA 0.189 nan 4.420 nan 0.000 0.269 209 P C 0.064 177.413 177.300 0.081 0.000 1.217 209 P CA -0.006 63.118 63.100 0.041 0.000 0.783 209 P CB 0.409 32.081 31.700 -0.047 0.000 0.898 210 T N 0.477 115.052 114.554 0.036 0.000 2.862 210 T HA 0.313 4.663 4.350 -0.000 0.000 0.276 210 T C -0.258 174.430 174.700 -0.021 0.000 0.974 210 T CA -0.492 61.648 62.100 0.066 0.000 0.966 210 T CB 0.027 68.949 68.868 0.090 0.000 1.072 210 T HN 0.434 nan 8.240 nan 0.000 0.538 211 N N 0.335 119.071 118.700 0.060 0.000 2.258 211 N HA 0.492 5.232 4.740 -0.000 0.000 0.299 211 N C -2.356 173.050 175.510 -0.173 0.000 1.047 211 N CA -1.846 51.199 53.050 -0.008 0.000 0.814 211 N CB 2.185 40.886 38.487 0.357 0.000 1.413 211 N HN 0.227 nan 8.380 nan 0.000 0.478 212 P HA 0.223 nan 4.420 nan 0.000 0.272 212 P C -0.458 176.439 177.300 -0.671 0.000 1.408 212 P CA 0.015 62.776 63.100 -0.566 0.000 0.996 212 P CB -0.029 31.308 31.700 -0.606 0.000 1.481 213 F N -0.345 119.466 119.950 -0.231 0.000 2.693 213 F HA 0.245 4.772 4.527 -0.000 0.000 0.303 213 F C 1.038 176.843 175.800 0.009 0.000 1.097 213 F CA -0.476 57.382 58.000 -0.236 0.000 1.330 213 F CB -0.797 38.051 39.000 -0.254 0.000 1.067 213 F HN -0.327 nan 8.300 nan 0.000 0.565 214 L N -0.139 121.085 121.223 0.002 0.000 3.905 214 L HA -0.311 4.029 4.340 -0.000 0.000 0.437 214 L C 0.571 177.564 176.870 0.205 0.000 1.152 214 L CA 0.504 55.332 54.840 -0.020 0.000 0.935 214 L CB -1.877 40.147 42.059 -0.057 0.000 1.841 214 L HN 0.110 nan 8.230 nan 0.000 0.998 215 R N -0.415 120.236 120.500 0.251 0.000 2.570 215 R HA 0.302 4.642 4.340 -0.000 0.000 0.277 215 R C 0.171 176.574 176.300 0.171 0.000 1.039 215 R CA 0.126 56.400 56.100 0.290 0.000 1.065 215 R CB 0.356 30.780 30.300 0.208 0.000 0.964 215 R HN 0.307 nan 8.270 nan 0.000 0.428 216 C N 1.650 121.045 119.300 0.159 0.000 2.399 216 C HA 0.618 5.078 4.460 -0.000 0.000 0.348 216 C C 0.318 175.343 174.990 0.057 0.000 1.183 216 C CA -0.799 58.256 59.018 0.061 0.000 2.023 216 C CB 1.728 29.465 27.740 -0.004 0.000 2.361 216 C HN 0.462 nan 8.230 nan 0.000 0.521 217 V N 1.534 121.471 119.914 0.038 0.000 2.495 217 V HA 0.252 4.372 4.120 -0.000 0.000 0.298 217 V C -0.154 175.955 176.094 0.025 0.000 1.031 217 V CA -0.086 62.247 62.300 0.055 0.000 0.871 217 V CB 1.725 33.611 31.823 0.105 0.000 0.988 217 V HN 0.920 nan 8.190 nan 0.000 0.432 218 D N 4.404 124.811 120.400 0.012 0.000 2.540 218 D HA 0.076 4.716 4.640 -0.000 0.000 0.237 218 D C 1.160 177.473 176.300 0.021 0.000 1.181 218 D CA 0.250 54.247 54.000 -0.005 0.000 1.119 218 D CB 0.172 40.966 40.800 -0.011 0.000 1.119 218 D HN 0.450 nan 8.370 nan 0.000 0.498 219 I N 2.086 122.672 120.570 0.027 0.000 2.094 219 I HA -0.381 3.789 4.170 -0.000 0.000 0.236 219 I C 2.417 178.561 176.117 0.045 0.000 1.016 219 I CA 1.906 63.233 61.300 0.045 0.000 1.294 219 I CB -0.424 37.594 38.000 0.030 0.000 1.006 219 I HN 0.451 nan 8.210 nan 0.000 0.397 220 E N 0.610 120.830 120.200 0.034 0.000 2.113 220 E HA -0.347 4.003 4.350 -0.000 0.000 0.210 220 E C 2.131 178.755 176.600 0.040 0.000 1.040 220 E CA 2.354 58.779 56.400 0.041 0.000 0.847 220 E CB -0.346 29.370 29.700 0.026 0.000 0.755 220 E HN 0.372 nan 8.360 nan 0.000 0.459 221 L N 0.434 121.672 121.223 0.025 0.000 1.955 221 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 221 L C 2.452 179.323 176.870 0.002 0.000 1.072 221 L CA 1.904 56.753 54.840 0.015 0.000 0.755 221 L CB -0.849 41.215 42.059 0.008 0.000 0.888 221 L HN 0.185 nan 8.230 nan 0.000 0.432 222 V N -0.056 119.854 119.914 -0.008 0.000 2.252 222 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 222 V C 2.588 178.651 176.094 -0.053 0.000 1.056 222 V CA 2.085 64.354 62.300 -0.052 0.000 1.022 222 V CB -1.322 30.500 31.823 -0.001 0.000 0.641 222 V HN 0.618 nan 8.190 nan 0.000 0.445 223 S N -0.562 115.136 115.700 -0.004 0.000 2.372 223 S HA -0.347 4.123 4.470 -0.000 0.000 0.227 223 S C 1.941 176.535 174.600 -0.009 0.000 1.044 223 S CA 2.213 60.381 58.200 -0.053 0.000 1.050 223 S CB -0.385 62.892 63.200 0.128 0.000 0.901 223 S HN 0.606 nan 8.310 nan 0.000 0.447 224 K N 1.090 121.540 120.400 0.084 0.000 1.969 224 K HA -0.014 4.306 4.320 -0.000 0.000 0.216 224 K C 2.084 178.710 176.600 0.043 0.000 1.048 224 K CA 1.318 57.667 56.287 0.103 0.000 0.948 224 K CB -0.454 32.084 32.500 0.063 0.000 0.726 224 K HN 0.229 nan 8.250 nan 0.000 0.442 225 L N 0.600 121.817 121.223 -0.009 0.000 2.051 225 L HA -0.366 3.974 4.340 -0.000 0.000 0.214 225 L C 2.682 179.522 176.870 -0.050 0.000 1.076 225 L CA 1.404 56.223 54.840 -0.035 0.000 0.758 225 L CB -0.742 41.273 42.059 -0.073 0.000 0.890 225 L HN 0.481 nan 8.230 nan 0.000 0.433 226 C N -1.100 118.140 119.300 -0.101 0.000 2.508 226 C HA -0.150 4.310 4.460 -0.000 0.000 0.280 226 C C 2.592 177.545 174.990 -0.061 0.000 1.262 226 C CA 0.570 59.517 59.018 -0.119 0.000 1.706 226 C CB -1.157 26.469 27.740 -0.190 0.000 2.078 226 C HN 0.519 nan 8.230 nan 0.000 0.480 227 H N 0.158 119.247 119.070 0.031 0.000 2.492 227 H HA -0.182 4.374 4.556 -0.000 0.000 0.296 227 H C 2.196 177.537 175.328 0.021 0.000 1.095 227 H CA 1.597 57.663 56.048 0.030 0.000 1.281 227 H CB -0.067 29.711 29.762 0.028 0.000 1.374 227 H HN 0.600 nan 8.280 nan 0.000 0.545 228 E N 0.672 120.942 120.200 0.116 0.000 2.106 228 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 228 E C 1.050 177.681 176.600 0.052 0.000 0.984 228 E CA 0.789 57.230 56.400 0.070 0.000 0.806 228 E CB 0.310 30.035 29.700 0.041 0.000 0.750 228 E HN 0.319 nan 8.360 nan 0.000 0.458 229 K N -0.799 119.626 120.400 0.042 0.000 2.410 229 K HA 0.132 4.452 4.320 -0.000 0.000 0.200 229 K C 0.803 177.433 176.600 0.049 0.000 1.023 229 K CA 0.643 56.951 56.287 0.036 0.000 1.149 229 K CB 1.147 33.660 32.500 0.022 0.000 0.859 229 K HN 0.273 nan 8.250 nan 0.000 0.514 230 G N 1.494 110.336 108.800 0.070 0.000 2.168 230 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 230 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 230 G C 0.388 175.338 174.900 0.084 0.000 0.977 230 G CA 0.435 45.585 45.100 0.083 0.000 0.659 230 G HN 0.545 nan 8.290 nan 0.000 0.533 231 A N -0.413 122.444 122.820 0.062 0.000 2.332 231 A HA 0.758 5.078 4.320 -0.000 0.000 0.258 231 A C 0.557 178.168 177.584 0.046 0.000 1.087 231 A CA -0.128 51.944 52.037 0.057 0.000 0.802 231 A CB 0.544 19.573 19.000 0.047 0.000 1.042 231 A HN 0.765 nan 8.150 nan 0.000 0.489 232 L N 1.119 122.385 121.223 0.071 0.000 2.343 232 L HA 0.489 4.829 4.340 -0.000 0.000 0.275 232 L C -0.821 176.093 176.870 0.072 0.000 1.056 232 L CA -0.781 54.104 54.840 0.074 0.000 0.804 232 L CB 1.784 43.897 42.059 0.091 0.000 1.203 232 L HN 0.434 nan 8.230 nan 0.000 0.440 233 V N 1.625 121.566 119.914 0.045 0.000 2.378 233 V HA 0.248 4.368 4.120 -0.000 0.000 0.288 233 V C -0.416 175.715 176.094 0.061 0.000 1.016 233 V CA -0.612 61.733 62.300 0.075 0.000 0.840 233 V CB 1.541 33.380 31.823 0.028 0.000 0.994 233 V HN 0.842 nan 8.190 nan 0.000 0.431 234 C N 7.754 127.078 119.300 0.039 0.000 2.301 234 C HA 0.702 5.162 4.460 -0.000 0.000 0.323 234 C C -0.476 174.468 174.990 -0.077 0.000 1.265 234 C CA -0.455 58.599 59.018 0.060 0.000 1.503 234 C CB -0.414 27.450 27.740 0.206 0.000 2.195 234 C HN 0.729 nan 8.230 nan 0.000 0.477 235 I N 5.227 125.735 120.570 -0.102 0.000 2.412 235 I HA 0.351 4.521 4.170 -0.000 0.000 0.296 235 I C 0.114 176.107 176.117 -0.205 0.000 0.987 235 I CA 0.041 61.217 61.300 -0.207 0.000 1.180 235 I CB 1.535 39.456 38.000 -0.132 0.000 1.340 235 I HN 0.651 nan 8.210 nan 0.000 0.455 236 D N 4.936 125.172 120.400 -0.274 0.000 2.499 236 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 236 D C 0.969 177.159 176.300 -0.184 0.000 1.124 236 D CA -0.291 53.583 54.000 -0.211 0.000 0.938 236 D CB 0.870 41.579 40.800 -0.152 0.000 1.014 236 D HN 0.754 nan 8.370 nan 0.000 0.517 237 G N 2.389 111.006 108.800 -0.306 0.000 3.295 237 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.231 237 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.231 237 G C 1.347 176.304 174.900 0.095 0.000 1.277 237 G CA 0.023 45.047 45.100 -0.126 0.000 1.013 237 G HN 0.401 nan 8.290 nan 0.000 0.509 238 T N 1.111 115.707 114.554 0.070 0.000 2.544 238 T HA -0.249 4.101 4.350 -0.000 0.000 0.264 238 T C 1.885 176.815 174.700 0.384 0.000 1.096 238 T CA 1.428 63.656 62.100 0.214 0.000 1.181 238 T CB -0.358 68.513 68.868 0.005 0.000 0.864 238 T HN 0.281 nan 8.240 nan 0.000 0.415 239 F N 1.440 121.622 119.950 0.386 0.000 2.192 239 F HA -0.068 4.459 4.527 -0.000 0.000 0.301 239 F C 2.451 178.399 175.800 0.247 0.000 1.079 239 F CA 0.746 59.002 58.000 0.426 0.000 1.303 239 F CB -0.885 38.242 39.000 0.211 0.000 1.024 239 F HN 0.178 nan 8.300 nan 0.000 0.494 240 A N -1.297 121.718 122.820 0.326 0.000 1.832 240 A HA 0.108 4.428 4.320 -0.000 0.000 0.214 240 A C 0.847 178.444 177.584 0.022 0.000 1.204 240 A CA 1.600 53.714 52.037 0.129 0.000 0.606 240 A CB -0.741 18.317 19.000 0.097 0.000 0.849 240 A HN 0.262 nan 8.150 nan 0.000 0.445 241 T N -1.489 113.137 114.554 0.120 0.000 0.542 241 T HA -0.054 4.296 4.350 -0.000 0.000 0.774 241 T C -2.385 172.313 174.700 -0.003 0.000 0.992 241 T CA 0.043 62.139 62.100 -0.007 0.000 4.076 241 T CB -0.531 68.230 68.868 -0.179 0.000 2.302 241 T HN 0.245 nan 8.240 nan 0.000 0.398 242 P HA -0.057 nan 4.420 nan 0.000 0.222 242 P C 1.564 178.837 177.300 -0.044 0.000 1.142 242 P CA 1.068 64.147 63.100 -0.035 0.000 0.788 242 P CB 0.025 31.662 31.700 -0.106 0.000 0.767 243 L N -1.003 120.180 121.223 -0.066 0.000 2.131 243 L HA -0.014 4.326 4.340 -0.000 0.000 0.206 243 L C 1.868 178.696 176.870 -0.071 0.000 1.087 243 L CA 1.145 55.949 54.840 -0.060 0.000 0.767 243 L CB -0.787 41.239 42.059 -0.054 0.000 0.917 243 L HN -0.049 nan 8.230 nan 0.000 0.441 244 N N -0.024 118.623 118.700 -0.089 0.000 2.412 244 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 244 N C -0.025 175.416 175.510 -0.116 0.000 1.101 244 N CA 0.198 53.173 53.050 -0.125 0.000 0.881 244 N CB 0.417 38.813 38.487 -0.153 0.000 0.969 244 N HN 0.468 nan 8.380 nan 0.000 0.459 245 Q N -1.069 118.694 119.800 -0.062 0.000 2.805 245 Q HA 0.124 4.464 4.340 -0.000 0.000 0.257 245 Q C -1.864 174.132 176.000 -0.006 0.000 0.977 245 Q CA -0.793 54.983 55.803 -0.046 0.000 0.901 245 Q CB 0.644 29.351 28.738 -0.051 0.000 1.778 245 Q HN -0.228 nan 8.270 nan 0.000 0.441 246 K N 1.884 122.280 120.400 -0.007 0.000 2.724 246 K HA 0.383 4.703 4.320 -0.000 0.000 0.198 246 K C 0.688 177.296 176.600 0.014 0.000 1.099 246 K CA 0.336 56.629 56.287 0.011 0.000 1.025 246 K CB 1.118 33.619 32.500 0.001 0.000 1.509 246 K HN 0.704 nan 8.250 nan 0.000 0.564 247 A N 1.630 124.460 122.820 0.017 0.000 1.985 247 A HA -0.227 4.093 4.320 -0.000 0.000 0.223 247 A C 1.986 179.586 177.584 0.026 0.000 1.189 247 A CA 1.534 53.579 52.037 0.013 0.000 0.658 247 A CB -0.522 18.476 19.000 -0.003 0.000 0.820 247 A HN 0.548 nan 8.150 nan 0.000 0.464 248 L N -1.317 119.924 121.223 0.030 0.000 1.989 248 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 248 L C 3.121 180.010 176.870 0.031 0.000 1.071 248 L CA 1.332 56.193 54.840 0.035 0.000 0.749 248 L CB -0.573 41.505 42.059 0.031 0.000 0.890 248 L HN 0.477 nan 8.230 nan 0.000 0.431 249 A N -0.503 122.329 122.820 0.021 0.000 2.019 249 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 249 A C 2.128 179.723 177.584 0.019 0.000 1.164 249 A CA 1.043 53.089 52.037 0.015 0.000 0.644 249 A CB -0.534 18.470 19.000 0.006 0.000 0.805 249 A HN 0.377 nan 8.150 nan 0.000 0.449 250 L N -1.771 119.466 121.223 0.023 0.000 2.465 250 L HA 0.002 4.342 4.340 -0.000 0.000 0.224 250 L C 1.877 178.778 176.870 0.052 0.000 1.145 250 L CA 1.227 56.084 54.840 0.027 0.000 0.834 250 L CB -0.495 41.576 42.059 0.019 0.000 0.944 250 L HN 0.661 nan 8.230 nan 0.000 0.451 251 G N -1.081 107.760 108.800 0.068 0.000 2.380 251 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.197 251 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.197 251 G C 0.549 175.569 174.900 0.201 0.000 1.001 251 G CA -0.102 45.072 45.100 0.123 0.000 0.668 251 G HN 0.457 nan 8.290 nan 0.000 0.483 252 A N 0.592 123.491 122.820 0.132 0.000 2.583 252 A HA 0.428 4.748 4.320 -0.000 0.000 0.231 252 A C 1.218 178.889 177.584 0.144 0.000 1.065 252 A CA 1.331 53.442 52.037 0.122 0.000 0.760 252 A CB 0.193 19.227 19.000 0.058 0.000 1.001 252 A HN 0.245 nan 8.150 nan 0.000 0.509 253 D N -0.055 120.435 120.400 0.151 0.000 2.201 253 D HA 0.161 4.801 4.640 -0.000 0.000 0.209 253 D C 0.155 176.503 176.300 0.080 0.000 0.961 253 D CA 1.206 55.293 54.000 0.144 0.000 0.861 253 D CB 0.090 40.994 40.800 0.172 0.000 0.997 253 D HN 0.457 nan 8.370 nan 0.000 0.486 254 L N 0.537 121.798 121.223 0.063 0.000 2.422 254 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 254 L C -0.911 175.969 176.870 0.017 0.000 0.984 254 L CA -0.800 54.064 54.840 0.039 0.000 0.819 254 L CB 3.407 45.491 42.059 0.041 0.000 1.330 254 L HN -0.292 nan 8.230 nan 0.000 0.410 255 V N 4.678 124.591 119.914 -0.001 0.000 2.656 255 V HA 0.763 4.883 4.120 -0.000 0.000 0.307 255 V C -1.354 174.691 176.094 -0.082 0.000 1.051 255 V CA -0.445 61.818 62.300 -0.062 0.000 0.893 255 V CB 2.099 33.900 31.823 -0.038 0.000 0.999 255 V HN 0.609 nan 8.190 nan 0.000 0.426 256 L N 4.530 125.631 121.223 -0.202 0.000 2.445 256 L HA 0.790 5.130 4.340 -0.000 0.000 0.262 256 L C -0.777 175.902 176.870 -0.319 0.000 0.974 256 L CA -0.365 54.392 54.840 -0.138 0.000 0.822 256 L CB 2.310 44.347 42.059 -0.036 0.000 1.339 256 L HN 0.714 nan 8.230 nan 0.000 0.409 257 H N 0.330 119.386 119.070 -0.024 0.000 2.894 257 H HA 0.468 5.024 4.556 -0.000 0.000 0.368 257 H C -0.957 174.321 175.328 -0.083 0.000 1.181 257 H CA -0.881 55.145 56.048 -0.037 0.000 1.146 257 H CB 2.336 32.092 29.762 -0.010 0.000 1.839 257 H HN 0.724 nan 8.280 nan 0.000 0.557 258 S N 0.950 116.651 115.700 0.001 0.000 3.170 258 S HA 0.292 4.762 4.470 -0.000 0.000 0.257 258 S C 1.281 175.807 174.600 -0.123 0.000 1.284 258 S CA -0.175 57.948 58.200 -0.128 0.000 0.973 258 S CB -0.397 62.635 63.200 -0.280 0.000 1.330 258 S HN 0.706 nan 8.310 nan 0.000 0.493 259 A N 3.741 126.521 122.820 -0.068 0.000 2.148 259 A HA -0.106 4.214 4.320 -0.000 0.000 0.222 259 A C 2.119 179.632 177.584 -0.117 0.000 1.161 259 A CA 2.323 54.318 52.037 -0.071 0.000 0.662 259 A CB -1.341 17.625 19.000 -0.058 0.000 0.799 259 A HN 0.760 nan 8.150 nan 0.000 0.466 260 T N -0.081 114.373 114.554 -0.167 0.000 2.822 260 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 260 T C 1.760 176.286 174.700 -0.291 0.000 1.064 260 T CA 1.647 63.624 62.100 -0.205 0.000 1.131 260 T CB -0.085 68.641 68.868 -0.236 0.000 0.858 260 T HN 0.583 nan 8.240 nan 0.000 0.483 261 K N 0.332 120.497 120.400 -0.392 0.000 2.189 261 K HA 0.218 4.538 4.320 -0.000 0.000 0.218 261 K C 1.885 178.239 176.600 -0.410 0.000 1.031 261 K CA 0.650 56.575 56.287 -0.603 0.000 0.962 261 K CB -0.878 30.997 32.500 -1.041 0.000 1.005 261 K HN 0.249 nan 8.250 nan 0.000 0.459 262 F N 1.924 121.807 119.950 -0.113 0.000 2.147 262 F HA 0.096 4.623 4.527 -0.000 0.000 0.291 262 F C 2.519 178.299 175.800 -0.034 0.000 1.093 262 F CA 0.540 58.527 58.000 -0.022 0.000 1.263 262 F CB -0.929 38.093 39.000 0.037 0.000 1.036 262 F HN -0.057 nan 8.300 nan 0.000 0.481 263 L N -0.219 121.083 121.223 0.131 0.000 2.010 263 L HA -0.275 4.065 4.340 -0.000 0.000 0.219 263 L C 2.612 179.508 176.870 0.043 0.000 1.077 263 L CA 1.842 56.704 54.840 0.036 0.000 0.773 263 L CB -1.470 40.568 42.059 -0.036 0.000 0.892 263 L HN 0.339 nan 8.230 nan 0.000 0.436 264 G N -1.646 107.167 108.800 0.022 0.000 2.408 264 G HA2 0.022 3.982 3.960 -0.000 0.000 0.215 264 G HA3 0.022 3.982 3.960 -0.000 0.000 0.215 264 G C 1.257 176.250 174.900 0.154 0.000 1.156 264 G CA 0.551 45.684 45.100 0.055 0.000 0.793 264 G HN 0.570 nan 8.290 nan 0.000 0.535 265 G N -0.343 108.486 108.800 0.049 0.000 2.402 265 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.300 265 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.300 265 G C 0.554 175.355 174.900 -0.163 0.000 0.987 265 G CA 1.370 46.459 45.100 -0.018 0.000 0.881 265 G HN 0.688 nan 8.290 nan 0.000 0.512 266 H N -1.251 117.799 119.070 -0.034 0.000 3.398 266 H HA 0.214 4.770 4.556 -0.000 0.000 0.260 266 H C 1.297 176.594 175.328 -0.053 0.000 1.189 266 H CA -0.113 55.920 56.048 -0.025 0.000 1.145 266 H CB 0.483 30.234 29.762 -0.018 0.000 1.599 266 H HN 0.305 nan 8.280 nan 0.000 0.615 267 N N 2.000 120.698 118.700 -0.004 0.000 2.735 267 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 267 N C -0.725 174.757 175.510 -0.048 0.000 1.083 267 N CA 1.483 54.495 53.050 -0.064 0.000 0.703 267 N CB -1.028 37.406 38.487 -0.090 0.000 1.005 267 N HN 0.733 nan 8.380 nan 0.000 0.550 268 D N -1.755 118.634 120.400 -0.018 0.000 2.692 268 D HA 0.365 5.005 4.640 -0.000 0.000 0.290 268 D C 0.005 176.285 176.300 -0.034 0.000 1.455 268 D CA -0.424 53.560 54.000 -0.026 0.000 0.796 268 D CB 0.104 40.901 40.800 -0.005 0.000 1.131 268 D HN 0.078 nan 8.370 nan 0.000 0.467 269 V N -0.234 119.652 119.914 -0.047 0.000 3.088 269 V HA 0.316 4.436 4.120 -0.000 0.000 0.272 269 V C -2.049 174.005 176.094 -0.068 0.000 1.611 269 V CA -0.835 61.436 62.300 -0.048 0.000 0.990 269 V CB 1.891 33.693 31.823 -0.036 0.000 1.234 269 V HN 0.156 nan 8.190 nan 0.000 0.453 270 L N 5.020 126.205 121.223 -0.064 0.000 2.331 270 L HA 1.044 5.384 4.340 -0.000 0.000 0.275 270 L C 0.050 176.881 176.870 -0.065 0.000 1.022 270 L CA -0.260 54.533 54.840 -0.078 0.000 0.812 270 L CB 1.682 43.699 42.059 -0.070 0.000 1.257 270 L HN 1.087 nan 8.230 nan 0.000 0.435 271 A N 1.312 124.085 122.820 -0.078 0.000 2.586 271 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 271 A C -0.859 176.680 177.584 -0.074 0.000 1.040 271 A CA -0.082 51.917 52.037 -0.063 0.000 0.701 271 A CB 1.251 20.221 19.000 -0.051 0.000 1.277 271 A HN 0.806 nan 8.150 nan 0.000 0.413 272 G N -0.842 107.919 108.800 -0.066 0.000 2.533 272 G HA2 0.842 4.802 3.960 -0.000 0.000 0.304 272 G HA3 0.842 4.802 3.960 -0.000 0.000 0.304 272 G C -0.393 174.473 174.900 -0.055 0.000 1.263 272 G CA -0.111 44.949 45.100 -0.068 0.000 0.964 272 G HN 2.433 nan 8.290 nan 0.000 0.479 273 C N -0.210 119.071 119.300 -0.031 0.000 3.090 273 C HA 0.810 5.270 4.460 -0.000 0.000 0.347 273 C C -0.946 174.046 174.990 0.004 0.000 1.147 273 C CA -1.105 57.900 59.018 -0.022 0.000 1.305 273 C CB 0.259 27.998 27.740 -0.002 0.000 1.692 273 C HN 0.713 nan 8.230 nan 0.000 0.506 274 I N 3.245 123.802 120.570 -0.021 0.000 2.498 274 I HA 0.613 4.783 4.170 -0.000 0.000 0.290 274 I C -0.041 176.076 176.117 0.000 0.000 1.032 274 I CA -0.008 61.286 61.300 -0.011 0.000 1.073 274 I CB 2.368 40.344 38.000 -0.039 0.000 1.251 274 I HN 0.890 nan 8.210 nan 0.000 0.426 275 S N 3.383 119.096 115.700 0.022 0.000 2.542 275 S HA 0.993 5.463 4.470 -0.000 0.000 0.293 275 S C -0.148 174.464 174.600 0.020 0.000 1.089 275 S CA -0.790 57.422 58.200 0.021 0.000 0.961 275 S CB 2.392 65.616 63.200 0.040 0.000 1.062 275 S HN 1.045 nan 8.310 nan 0.000 0.483 276 G N 0.959 109.767 108.800 0.015 0.000 2.323 276 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 276 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 276 G C -3.587 171.320 174.900 0.013 0.000 1.278 276 G CA -0.793 44.318 45.100 0.018 0.000 0.860 276 G HN 0.524 nan 8.290 nan 0.000 0.504 277 P HA 0.163 nan 4.420 nan 0.000 0.269 277 P C 1.254 178.557 177.300 0.005 0.000 1.209 277 P CA -0.301 62.805 63.100 0.009 0.000 0.776 277 P CB 1.395 33.102 31.700 0.011 0.000 0.876 278 L N 2.647 123.871 121.223 0.001 0.000 1.971 278 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 278 L C 2.597 179.465 176.870 -0.003 0.000 1.072 278 L CA 1.879 56.718 54.840 -0.002 0.000 0.758 278 L CB -0.484 41.574 42.059 -0.003 0.000 0.889 278 L HN 0.466 nan 8.230 nan 0.000 0.433 279 K N -0.191 120.209 120.400 -0.001 0.000 2.207 279 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 279 K C 1.893 178.494 176.600 0.002 0.000 1.046 279 K CA 1.827 58.113 56.287 -0.000 0.000 0.929 279 K CB -0.164 32.338 32.500 0.002 0.000 0.720 279 K HN 0.405 nan 8.250 nan 0.000 0.463 280 L N -0.586 120.640 121.223 0.005 0.000 2.187 280 L HA -0.099 4.241 4.340 -0.000 0.000 0.197 280 L C 2.442 179.311 176.870 -0.002 0.000 1.090 280 L CA 0.625 55.470 54.840 0.008 0.000 0.781 280 L CB -0.630 41.440 42.059 0.019 0.000 0.956 280 L HN 0.007 nan 8.230 nan 0.000 0.463 281 V N 0.451 120.362 119.914 -0.005 0.000 2.278 281 V HA -0.364 3.756 4.120 -0.000 0.000 0.251 281 V C 2.719 178.796 176.094 -0.029 0.000 1.062 281 V CA 2.680 64.969 62.300 -0.018 0.000 1.038 281 V CB -0.351 31.462 31.823 -0.017 0.000 0.646 281 V HN 0.730 nan 8.190 nan 0.000 0.447 282 S N -0.821 114.864 115.700 -0.025 0.000 2.365 282 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 282 S C 1.910 176.487 174.600 -0.038 0.000 1.039 282 S CA 1.696 59.875 58.200 -0.034 0.000 1.033 282 S CB -0.828 62.359 63.200 -0.022 0.000 0.887 282 S HN 0.746 nan 8.310 nan 0.000 0.447 283 E N 1.209 121.396 120.200 -0.022 0.000 2.171 283 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 283 E C 2.049 178.638 176.600 -0.018 0.000 0.997 283 E CA 1.443 57.833 56.400 -0.016 0.000 0.810 283 E CB -0.356 29.341 29.700 -0.004 0.000 0.738 283 E HN 0.695 nan 8.360 nan 0.000 0.467 284 I N -0.068 120.487 120.570 -0.024 0.000 2.277 284 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 284 I C 2.702 178.803 176.117 -0.026 0.000 1.094 284 I CA 0.717 62.004 61.300 -0.022 0.000 1.393 284 I CB -0.366 37.612 38.000 -0.037 0.000 1.078 284 I HN -0.016 nan 8.210 nan 0.000 0.417 285 R N 1.745 122.202 120.500 -0.072 0.000 2.133 285 R HA -0.224 4.116 4.340 -0.000 0.000 0.247 285 R C 2.045 178.199 176.300 -0.244 0.000 1.151 285 R CA 2.011 58.025 56.100 -0.142 0.000 0.971 285 R CB -0.267 29.926 30.300 -0.178 0.000 0.866 285 R HN 0.322 nan 8.270 nan 0.000 0.447 286 N N 0.450 119.060 118.700 -0.150 0.000 2.039 286 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 286 N C 1.560 177.071 175.510 0.001 0.000 1.044 286 N CA 1.522 54.521 53.050 -0.086 0.000 0.847 286 N CB -0.561 37.908 38.487 -0.028 0.000 1.030 286 N HN 0.226 nan 8.380 nan 0.000 0.422 287 L N 0.698 121.934 121.223 0.021 0.000 2.127 287 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 287 L C 2.141 179.063 176.870 0.087 0.000 1.089 287 L CA 1.837 56.708 54.840 0.051 0.000 0.757 287 L CB -0.995 41.090 42.059 0.044 0.000 0.899 287 L HN 0.328 nan 8.230 nan 0.000 0.434 288 H N -1.222 117.841 119.070 -0.011 0.000 2.353 288 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 288 H C 2.119 177.531 175.328 0.140 0.000 1.090 288 H CA 2.304 58.366 56.048 0.023 0.000 1.327 288 H CB -0.380 29.364 29.762 -0.030 0.000 1.383 288 H HN 0.622 nan 8.280 nan 0.000 0.508 289 H N -1.074 117.995 119.070 -0.002 0.000 2.489 289 H HA -0.080 4.476 4.556 -0.000 0.000 0.295 289 H C 1.894 177.247 175.328 0.042 0.000 1.082 289 H CA 0.955 57.025 56.048 0.036 0.000 1.295 289 H CB 0.241 30.047 29.762 0.074 0.000 1.380 289 H HN 0.371 nan 8.280 nan 0.000 0.548 290 I N 0.058 120.707 120.570 0.131 0.000 2.368 290 I HA -0.193 3.977 4.170 -0.000 0.000 0.238 290 I C 1.913 178.053 176.117 0.039 0.000 1.076 290 I CA 0.541 61.891 61.300 0.083 0.000 1.397 290 I CB -0.055 37.984 38.000 0.066 0.000 1.141 290 I HN 0.160 nan 8.210 nan 0.000 0.430 291 L N 1.192 122.431 121.223 0.026 0.000 2.349 291 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 291 L C 1.059 177.924 176.870 -0.007 0.000 1.130 291 L CA 0.770 55.622 54.840 0.020 0.000 0.791 291 L CB -1.626 40.458 42.059 0.042 0.000 0.918 291 L HN 0.587 nan 8.230 nan 0.000 0.444 292 G N 0.815 109.575 108.800 -0.067 0.000 2.354 292 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.278 292 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.278 292 G C 0.510 175.381 174.900 -0.049 0.000 0.953 292 G CA 0.221 45.272 45.100 -0.082 0.000 1.346 292 G HN 0.558 nan 8.290 nan 0.000 0.467 293 G N -0.068 108.690 108.800 -0.070 0.000 4.044 293 G HA2 0.711 4.671 3.960 -0.000 0.000 0.297 293 G HA3 0.711 4.671 3.960 -0.000 0.000 0.297 293 G C 0.813 175.856 174.900 0.238 0.000 1.101 293 G CA 0.834 46.002 45.100 0.114 0.000 0.884 293 G HN 1.779 nan 8.290 nan 0.000 0.538 294 A N 0.195 123.111 122.820 0.160 0.000 2.613 294 A HA 0.342 4.662 4.320 -0.000 0.000 0.230 294 A C 0.094 177.762 177.584 0.140 0.000 1.051 294 A CA 0.163 52.333 52.037 0.222 0.000 0.754 294 A CB 0.401 19.485 19.000 0.140 0.000 0.979 294 A HN 0.861 nan 8.150 nan 0.000 0.510 295 L N 2.615 123.912 121.223 0.123 0.000 2.289 295 L HA 0.296 4.636 4.340 -0.000 0.000 0.285 295 L C 0.501 177.391 176.870 0.033 0.000 1.049 295 L CA -0.474 54.401 54.840 0.058 0.000 0.804 295 L CB 0.866 42.949 42.059 0.039 0.000 1.195 295 L HN 0.828 nan 8.230 nan 0.000 0.428 296 N N 5.532 124.238 118.700 0.010 0.000 2.492 296 N HA 0.078 4.818 4.740 -0.000 0.000 0.262 296 N C -1.967 173.539 175.510 -0.007 0.000 1.202 296 N CA -1.037 52.007 53.050 -0.009 0.000 0.926 296 N CB 1.544 40.021 38.487 -0.018 0.000 1.078 296 N HN 0.472 nan 8.380 nan 0.000 0.454 297 P HA -0.167 nan 4.420 nan 0.000 0.215 297 P C 0.989 178.301 177.300 0.020 0.000 1.163 297 P CA 1.443 64.537 63.100 -0.009 0.000 0.894 297 P CB 0.173 31.847 31.700 -0.042 0.000 0.791 298 N N -0.597 118.101 118.700 -0.003 0.000 2.091 298 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 298 N C 1.688 177.228 175.510 0.051 0.000 1.021 298 N CA 1.828 54.886 53.050 0.013 0.000 0.862 298 N CB -0.727 37.747 38.487 -0.022 0.000 1.018 298 N HN 0.116 nan 8.380 nan 0.000 0.429 299 A N 1.320 124.153 122.820 0.022 0.000 1.858 299 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 299 A C 2.485 180.082 177.584 0.022 0.000 1.190 299 A CA 1.985 54.029 52.037 0.013 0.000 0.617 299 A CB -0.981 18.017 19.000 -0.004 0.000 0.827 299 A HN 0.326 nan 8.150 nan 0.000 0.443 300 A N -1.244 121.591 122.820 0.026 0.000 1.884 300 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 300 A C 2.178 179.777 177.584 0.026 0.000 1.197 300 A CA 2.065 54.113 52.037 0.020 0.000 0.637 300 A CB -1.073 17.943 19.000 0.028 0.000 0.827 300 A HN 0.812 nan 8.150 nan 0.000 0.450 301 Y N 0.359 120.633 120.300 -0.043 0.000 2.097 301 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 301 Y C 2.103 177.970 175.900 -0.055 0.000 1.152 301 Y CA 1.971 60.043 58.100 -0.047 0.000 1.136 301 Y CB -0.376 38.056 38.460 -0.047 0.000 0.975 301 Y HN 0.233 nan 8.280 nan 0.000 0.498 302 L N -0.284 120.975 121.223 0.060 0.000 2.051 302 L HA -0.320 4.020 4.340 -0.000 0.000 0.214 302 L C 2.445 179.225 176.870 -0.149 0.000 1.076 302 L CA 1.820 56.632 54.840 -0.048 0.000 0.758 302 L CB -0.663 41.393 42.059 -0.004 0.000 0.890 302 L HN 0.373 nan 8.230 nan 0.000 0.433 303 I N -0.294 120.211 120.570 -0.109 0.000 2.163 303 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 303 I C 2.458 178.484 176.117 -0.151 0.000 1.081 303 I CA 1.448 62.689 61.300 -0.098 0.000 1.353 303 I CB -0.216 37.742 38.000 -0.069 0.000 1.054 303 I HN 0.160 nan 8.210 nan 0.000 0.407 304 I N 0.245 120.692 120.570 -0.205 0.000 2.236 304 I HA -0.361 3.809 4.170 -0.000 0.000 0.249 304 I C 2.781 178.708 176.117 -0.317 0.000 1.102 304 I CA 1.364 62.514 61.300 -0.250 0.000 1.365 304 I CB -0.499 37.328 38.000 -0.289 0.000 1.051 304 I HN 0.251 nan 8.210 nan 0.000 0.420 305 R N 0.853 121.079 120.500 -0.457 0.000 2.092 305 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 305 R C 2.296 178.477 176.300 -0.199 0.000 1.119 305 R CA 1.490 57.350 56.100 -0.400 0.000 0.970 305 R CB -0.413 29.605 30.300 -0.469 0.000 0.864 305 R HN 0.448 nan 8.270 nan 0.000 0.440 306 G N 0.566 109.278 108.800 -0.147 0.000 2.394 306 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 306 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 306 G C 1.439 176.371 174.900 0.054 0.000 1.165 306 G CA 0.353 45.463 45.100 0.017 0.000 0.784 306 G HN 0.215 nan 8.290 nan 0.000 0.535 307 M N 0.537 120.130 119.600 -0.013 0.000 2.539 307 M HA 0.005 4.485 4.480 -0.000 0.000 0.261 307 M C 2.137 178.436 176.300 -0.003 0.000 1.069 307 M CA 0.701 55.995 55.300 -0.011 0.000 1.081 307 M CB -0.160 32.402 32.600 -0.064 0.000 1.412 307 M HN 0.051 nan 8.290 nan 0.000 0.482 308 K N 0.216 120.605 120.400 -0.019 0.000 2.280 308 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 308 K C 1.594 178.267 176.600 0.121 0.000 1.047 308 K CA 1.643 57.926 56.287 -0.007 0.000 0.942 308 K CB -0.380 32.094 32.500 -0.043 0.000 0.739 308 K HN 0.461 nan 8.250 nan 0.000 0.457 309 T N -2.044 112.599 114.554 0.148 0.000 3.339 309 T HA 0.144 4.494 4.350 -0.000 0.000 0.292 309 T C 1.228 176.051 174.700 0.204 0.000 1.012 309 T CA -0.426 61.782 62.100 0.181 0.000 0.937 309 T CB 0.067 68.995 68.868 0.101 0.000 1.164 309 T HN -0.114 nan 8.240 nan 0.000 0.509 310 L N 3.196 124.575 121.223 0.259 0.000 1.944 310 L HA -0.111 4.229 4.340 -0.000 0.000 0.218 310 L C 2.712 179.726 176.870 0.240 0.000 1.075 310 L CA 2.578 57.534 54.840 0.193 0.000 0.767 310 L CB -0.986 41.130 42.059 0.094 0.000 0.890 310 L HN 0.644 nan 8.230 nan 0.000 0.434 311 H N -0.608 118.461 119.070 -0.002 0.000 2.265 311 H HA -0.233 4.323 4.556 -0.000 0.000 0.293 311 H C 2.310 177.645 175.328 0.012 0.000 1.089 311 H CA 2.146 58.192 56.048 -0.003 0.000 1.244 311 H CB -1.545 28.218 29.762 0.001 0.000 1.355 311 H HN 0.311 nan 8.280 nan 0.000 0.485 312 L N 0.847 121.772 121.223 -0.497 0.000 2.011 312 L HA -0.254 4.086 4.340 -0.000 0.000 0.225 312 L C 2.931 179.746 176.870 -0.093 0.000 1.084 312 L CA 2.273 56.906 54.840 -0.344 0.000 0.791 312 L CB -0.837 41.015 42.059 -0.346 0.000 0.898 312 L HN 0.342 nan 8.230 nan 0.000 0.440 313 R N -1.094 119.395 120.500 -0.018 0.000 2.082 313 R HA -0.138 4.202 4.340 -0.000 0.000 0.228 313 R C 2.162 178.500 176.300 0.064 0.000 1.140 313 R CA 1.495 57.622 56.100 0.044 0.000 0.920 313 R CB -0.727 29.620 30.300 0.078 0.000 0.828 313 R HN 0.165 nan 8.270 nan 0.000 0.430 314 V N 1.604 121.550 119.914 0.054 0.000 2.252 314 V HA -0.393 3.727 4.120 -0.000 0.000 0.255 314 V C 2.445 178.554 176.094 0.026 0.000 1.071 314 V CA 2.133 64.435 62.300 0.004 0.000 1.050 314 V CB -0.758 31.036 31.823 -0.048 0.000 0.654 314 V HN 0.436 nan 8.190 nan 0.000 0.448 315 Q N -0.762 119.052 119.800 0.022 0.000 1.935 315 Q HA -0.380 3.960 4.340 -0.000 0.000 0.212 315 Q C 2.431 178.454 176.000 0.039 0.000 1.008 315 Q CA 2.647 58.464 55.803 0.022 0.000 0.868 315 Q CB -0.326 28.414 28.738 0.002 0.000 0.946 315 Q HN 0.709 nan 8.270 nan 0.000 0.418 316 Q N 0.295 120.117 119.800 0.036 0.000 2.118 316 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 316 Q C 1.923 177.977 176.000 0.090 0.000 0.998 316 Q CA 2.380 58.214 55.803 0.052 0.000 0.872 316 Q CB -0.183 28.588 28.738 0.056 0.000 0.925 316 Q HN 0.393 nan 8.270 nan 0.000 0.414 317 Q N -0.420 119.459 119.800 0.132 0.000 2.030 317 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 317 Q C 2.009 178.125 176.000 0.194 0.000 0.986 317 Q CA 1.425 57.353 55.803 0.209 0.000 0.843 317 Q CB -0.446 28.460 28.738 0.280 0.000 0.904 317 Q HN 0.480 nan 8.270 nan 0.000 0.420 318 N N 0.653 119.449 118.700 0.160 0.000 2.091 318 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 318 N C 1.919 177.532 175.510 0.172 0.000 1.021 318 N CA 1.595 54.765 53.050 0.200 0.000 0.862 318 N CB -0.357 38.212 38.487 0.135 0.000 1.018 318 N HN 0.127 nan 8.380 nan 0.000 0.429 319 S N 0.157 115.905 115.700 0.081 0.000 2.349 319 S HA -0.094 4.376 4.470 -0.000 0.000 0.216 319 S C 2.092 176.648 174.600 -0.073 0.000 1.033 319 S CA 1.690 59.890 58.200 -0.000 0.000 1.021 319 S CB -0.891 62.283 63.200 -0.044 0.000 0.968 319 S HN 0.387 nan 8.310 nan 0.000 0.426 320 T N 2.876 117.397 114.554 -0.055 0.000 2.649 320 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 320 T C 2.028 176.504 174.700 -0.373 0.000 1.036 320 T CA 1.537 63.592 62.100 -0.076 0.000 1.157 320 T CB -0.804 68.053 68.868 -0.018 0.000 0.861 320 T HN 0.486 nan 8.240 nan 0.000 0.445 321 A N 1.498 124.144 122.820 -0.289 0.000 1.842 321 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 321 A C 2.213 179.483 177.584 -0.523 0.000 1.206 321 A CA 1.740 53.561 52.037 -0.360 0.000 0.630 321 A CB -1.141 17.904 19.000 0.074 0.000 0.839 321 A HN 0.368 nan 8.150 nan 0.000 0.447 322 L N 0.346 121.375 121.223 -0.323 0.000 1.957 322 L HA -0.279 4.061 4.340 -0.000 0.000 0.228 322 L C 2.705 179.449 176.870 -0.211 0.000 1.086 322 L CA 2.626 57.337 54.840 -0.216 0.000 0.796 322 L CB -0.941 41.149 42.059 0.053 0.000 0.900 322 L HN 0.491 nan 8.230 nan 0.000 0.439 323 R N -1.290 119.105 120.500 -0.176 0.000 2.136 323 R HA -0.267 4.073 4.340 -0.000 0.000 0.242 323 R C 2.096 178.358 176.300 -0.063 0.000 1.131 323 R CA 1.927 57.937 56.100 -0.150 0.000 0.937 323 R CB -1.108 28.981 30.300 -0.352 0.000 0.863 323 R HN 0.395 nan 8.270 nan 0.000 0.435 324 M N 0.632 120.188 119.600 -0.074 0.000 2.106 324 M HA -0.121 4.359 4.480 -0.000 0.000 0.259 324 M C 2.515 178.709 176.300 -0.178 0.000 1.068 324 M CA 1.766 56.959 55.300 -0.178 0.000 1.100 324 M CB -1.373 30.872 32.600 -0.591 0.000 1.351 324 M HN 0.287 nan 8.290 nan 0.000 0.404 325 A N 0.297 122.977 122.820 -0.234 0.000 1.859 325 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 325 A C 2.041 179.563 177.584 -0.104 0.000 1.209 325 A CA 2.304 54.234 52.037 -0.178 0.000 0.639 325 A CB -0.992 17.811 19.000 -0.327 0.000 0.835 325 A HN 0.620 nan 8.150 nan 0.000 0.450 326 E N -0.380 119.764 120.200 -0.094 0.000 2.033 326 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 326 E C 1.968 178.534 176.600 -0.057 0.000 1.011 326 E CA 1.540 57.901 56.400 -0.064 0.000 0.815 326 E CB -0.509 29.155 29.700 -0.060 0.000 0.755 326 E HN 0.695 nan 8.360 nan 0.000 0.451 327 I N 1.180 121.722 120.570 -0.047 0.000 2.236 327 I HA -0.328 3.842 4.170 -0.000 0.000 0.249 327 I C 2.504 178.596 176.117 -0.042 0.000 1.102 327 I CA 1.128 62.411 61.300 -0.027 0.000 1.365 327 I CB -0.315 37.685 38.000 -0.001 0.000 1.051 327 I HN 0.148 nan 8.210 nan 0.000 0.420 328 L N 0.156 121.317 121.223 -0.104 0.000 2.044 328 L HA -0.206 4.134 4.340 -0.000 0.000 0.205 328 L C 2.651 179.464 176.870 -0.095 0.000 1.075 328 L CA 1.532 56.266 54.840 -0.176 0.000 0.747 328 L CB -0.520 41.337 42.059 -0.338 0.000 0.903 328 L HN 0.276 nan 8.230 nan 0.000 0.435 329 E N 0.470 120.628 120.200 -0.070 0.000 2.130 329 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 329 E C 2.004 178.577 176.600 -0.044 0.000 0.998 329 E CA 1.591 57.962 56.400 -0.049 0.000 0.806 329 E CB -0.012 29.659 29.700 -0.048 0.000 0.738 329 E HN 0.449 nan 8.360 nan 0.000 0.459 330 A N 0.472 123.270 122.820 -0.036 0.000 2.067 330 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 330 A C 1.081 178.646 177.584 -0.032 0.000 1.156 330 A CA 0.371 52.384 52.037 -0.040 0.000 0.683 330 A CB -0.522 18.452 19.000 -0.043 0.000 0.808 330 A HN 0.426 nan 8.150 nan 0.000 0.455 331 H N 0.911 119.924 119.070 -0.095 0.000 2.928 331 H HA 0.072 4.628 4.556 -0.000 0.000 0.338 331 H C -1.433 173.845 175.328 -0.084 0.000 1.047 331 H CA -0.899 55.092 56.048 -0.096 0.000 1.435 331 H CB 1.247 30.930 29.762 -0.131 0.000 1.428 331 H HN 0.133 nan 8.280 nan 0.000 0.590 332 P HA -0.097 nan 4.420 nan 0.000 0.216 332 P C 0.908 178.260 177.300 0.087 0.000 1.153 332 P CA 1.231 64.299 63.100 -0.052 0.000 0.844 332 P CB 0.393 32.008 31.700 -0.141 0.000 0.787 333 K N -0.519 120.048 120.400 0.279 0.000 2.504 333 K HA 0.063 4.383 4.320 -0.000 0.000 0.195 333 K C 0.299 176.939 176.600 0.066 0.000 1.036 333 K CA 0.215 56.596 56.287 0.157 0.000 0.984 333 K CB -0.201 32.381 32.500 0.136 0.000 0.788 333 K HN -0.001 nan 8.250 nan 0.000 0.488 334 V N 1.501 121.468 119.914 0.088 0.000 2.334 334 V HA 0.151 4.271 4.120 -0.000 0.000 0.267 334 V C 1.134 177.269 176.094 0.069 0.000 1.040 334 V CA -0.279 62.041 62.300 0.033 0.000 0.866 334 V CB 1.143 32.931 31.823 -0.058 0.000 1.019 334 V HN 0.187 nan 8.190 nan 0.000 0.468 335 R N 2.572 123.137 120.500 0.108 0.000 2.062 335 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 335 R C 0.700 177.063 176.300 0.104 0.000 1.136 335 R CA 1.275 57.434 56.100 0.098 0.000 0.948 335 R CB 0.167 30.544 30.300 0.128 0.000 0.845 335 R HN 0.748 nan 8.270 nan 0.000 0.430 336 H N -1.529 117.586 119.070 0.075 0.000 2.980 336 H HA 0.458 5.014 4.556 -0.000 0.000 0.367 336 H C -1.747 173.609 175.328 0.047 0.000 1.206 336 H CA -0.838 55.201 56.048 -0.016 0.000 1.126 336 H CB 1.997 31.707 29.762 -0.087 0.000 1.838 336 H HN -0.091 nan 8.280 nan 0.000 0.552 337 V N 3.951 124.138 119.914 0.456 0.000 2.686 337 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 337 V C -1.283 174.876 176.094 0.109 0.000 1.065 337 V CA -0.681 61.800 62.300 0.302 0.000 0.894 337 V CB 1.684 33.624 31.823 0.195 0.000 1.004 337 V HN 0.577 nan 8.190 nan 0.000 0.424 338 Y N 4.449 124.948 120.300 0.332 0.000 2.331 338 Y HA 0.759 5.309 4.550 -0.000 0.000 0.338 338 Y C -0.601 175.577 175.900 0.463 0.000 0.992 338 Y CA -0.946 57.346 58.100 0.319 0.000 1.121 338 Y CB 1.486 40.093 38.460 0.246 0.000 1.184 338 Y HN 0.630 nan 8.280 nan 0.000 0.469 339 Y N 4.926 125.500 120.300 0.456 0.000 2.264 339 Y HA 0.254 4.804 4.550 -0.000 0.000 0.315 339 Y C -2.535 173.410 175.900 0.075 0.000 1.262 339 Y CA -2.533 55.718 58.100 0.251 0.000 1.176 339 Y CB 1.890 40.445 38.460 0.159 0.000 1.283 339 Y HN 0.277 nan 8.280 nan 0.000 0.405 340 P HA -0.103 nan 4.420 nan 0.000 0.220 340 P C 1.399 178.298 177.300 -0.667 0.000 1.144 340 P CA 2.251 64.935 63.100 -0.693 0.000 0.800 340 P CB 0.275 31.766 31.700 -0.349 0.000 0.772 341 G N -0.845 107.247 108.800 -1.179 0.000 2.422 341 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 341 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 341 G C 0.571 175.233 174.900 -0.397 0.000 1.140 341 G CA 0.211 44.540 45.100 -1.284 0.000 0.775 341 G HN 0.220 nan 8.290 nan 0.000 0.545 342 L N 0.214 121.352 121.223 -0.142 0.000 2.453 342 L HA 0.182 4.522 4.340 -0.000 0.000 0.261 342 L C 1.671 178.204 176.870 -0.561 0.000 1.179 342 L CA -0.544 54.174 54.840 -0.203 0.000 0.813 342 L CB 0.835 42.889 42.059 -0.009 0.000 1.110 342 L HN 0.145 nan 8.230 nan 0.000 0.466 343 Q N 0.492 119.945 119.800 -0.578 0.000 2.187 343 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 343 Q C 1.985 177.866 176.000 -0.199 0.000 0.957 343 Q CA 1.325 56.760 55.803 -0.613 0.000 0.857 343 Q CB -0.006 28.548 28.738 -0.306 0.000 0.929 343 Q HN 0.831 nan 8.270 nan 0.000 0.453 344 S N 0.491 116.119 115.700 -0.120 0.000 2.465 344 S HA -0.132 4.338 4.470 -0.000 0.000 0.241 344 S C 0.845 175.469 174.600 0.039 0.000 1.000 344 S CA 0.561 58.733 58.200 -0.046 0.000 0.964 344 S CB -0.443 62.715 63.200 -0.069 0.000 0.763 344 S HN 0.379 nan 8.310 nan 0.000 0.512 345 H N 3.224 122.295 119.070 0.002 0.000 2.767 345 H HA 0.159 4.715 4.556 -0.000 0.000 0.316 345 H C -1.829 173.588 175.328 0.149 0.000 1.059 345 H CA -1.797 54.307 56.048 0.093 0.000 1.461 345 H CB 1.078 30.906 29.762 0.110 0.000 1.475 345 H HN -0.051 nan 8.280 nan 0.000 0.531 346 P HA -0.210 nan 4.420 nan 0.000 0.212 346 P C 0.713 178.257 177.300 0.407 0.000 1.174 346 P CA 1.636 64.842 63.100 0.176 0.000 0.934 346 P CB 0.248 31.971 31.700 0.039 0.000 0.791 347 E N -1.496 118.991 120.200 0.479 0.000 2.365 347 E HA -0.104 4.246 4.350 -0.000 0.000 0.188 347 E C 1.430 178.130 176.600 0.167 0.000 1.102 347 E CA 0.117 56.668 56.400 0.251 0.000 0.927 347 E CB -1.148 28.624 29.700 0.121 0.000 1.073 347 E HN 0.451 nan 8.360 nan 0.000 0.467 348 H N 3.184 122.435 119.070 0.302 0.000 2.362 348 H HA -0.232 4.324 4.556 -0.000 0.000 0.294 348 H C 2.099 177.517 175.328 0.149 0.000 1.113 348 H CA 2.692 58.830 56.048 0.150 0.000 1.253 348 H CB -0.108 29.752 29.762 0.163 0.000 1.363 348 H HN 0.423 nan 8.280 nan 0.000 0.494 349 H N -0.505 118.545 119.070 -0.033 0.000 2.387 349 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 349 H C 2.405 177.690 175.328 -0.071 0.000 1.090 349 H CA 1.600 57.594 56.048 -0.089 0.000 1.332 349 H CB -0.964 28.807 29.762 0.015 0.000 1.386 349 H HN 0.517 nan 8.280 nan 0.000 0.516 350 I N 1.304 121.523 120.570 -0.584 0.000 2.252 350 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 350 I C 3.059 179.068 176.117 -0.180 0.000 1.102 350 I CA 0.906 61.992 61.300 -0.356 0.000 1.385 350 I CB -0.523 37.260 38.000 -0.362 0.000 1.064 350 I HN 0.289 nan 8.210 nan 0.000 0.414 351 A N 1.767 124.499 122.820 -0.147 0.000 1.873 351 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 351 A C 2.368 179.930 177.584 -0.036 0.000 1.193 351 A CA 1.970 53.984 52.037 -0.038 0.000 0.629 351 A CB -0.561 18.507 19.000 0.114 0.000 0.826 351 A HN 0.371 nan 8.150 nan 0.000 0.447 352 K N 0.039 120.403 120.400 -0.061 0.000 2.057 352 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 352 K C 2.156 178.720 176.600 -0.061 0.000 1.049 352 K CA 1.726 57.989 56.287 -0.041 0.000 0.931 352 K CB -0.272 32.162 32.500 -0.109 0.000 0.714 352 K HN 0.758 nan 8.250 nan 0.000 0.440 353 K N 1.500 121.859 120.400 -0.067 0.000 2.148 353 K HA -0.197 4.123 4.320 -0.000 0.000 0.204 353 K C 1.929 178.494 176.600 -0.057 0.000 1.050 353 K CA 1.687 57.945 56.287 -0.048 0.000 0.942 353 K CB -0.018 32.460 32.500 -0.037 0.000 0.724 353 K HN 0.306 nan 8.250 nan 0.000 0.446 354 Q N -0.425 119.328 119.800 -0.078 0.000 2.316 354 Q HA 0.272 4.612 4.340 -0.000 0.000 0.235 354 Q C 0.486 176.421 176.000 -0.108 0.000 0.863 354 Q CA -0.238 55.520 55.803 -0.075 0.000 0.939 354 Q CB 0.273 28.974 28.738 -0.061 0.000 1.108 354 Q HN 0.186 nan 8.270 nan 0.000 0.522 355 M N 1.234 120.734 119.600 -0.166 0.000 2.598 355 M HA 0.281 4.761 4.480 -0.000 0.000 0.317 355 M C 0.331 176.445 176.300 -0.311 0.000 1.201 355 M CA -0.167 54.975 55.300 -0.264 0.000 0.971 355 M CB 2.102 34.459 32.600 -0.405 0.000 1.657 355 M HN 0.149 nan 8.290 nan 0.000 0.470 356 T N -2.487 111.874 114.554 -0.323 0.000 3.003 356 T HA 0.459 4.809 4.350 -0.000 0.000 0.261 356 T C 0.299 174.786 174.700 -0.354 0.000 1.003 356 T CA 0.089 62.033 62.100 -0.260 0.000 0.917 356 T CB 0.221 69.004 68.868 -0.142 0.000 1.084 356 T HN 0.810 nan 8.240 nan 0.000 0.522 357 G N -0.063 108.397 108.800 -0.567 0.000 2.727 357 G HA2 0.572 4.532 3.960 -0.000 0.000 0.289 357 G HA3 0.572 4.532 3.960 -0.000 0.000 0.289 357 G C -1.204 173.134 174.900 -0.936 0.000 1.418 357 G CA -0.913 43.862 45.100 -0.541 0.000 0.818 357 G HN 0.116 nan 8.290 nan 0.000 0.486 358 F N 0.626 120.564 119.950 -0.020 0.000 2.837 358 F HA 0.517 5.044 4.527 -0.000 0.000 0.328 358 F C 1.225 177.019 175.800 -0.009 0.000 1.173 358 F CA 0.038 57.943 58.000 -0.157 0.000 1.160 358 F CB 0.894 39.612 39.000 -0.471 0.000 1.115 358 F HN 1.145 nan 8.300 nan 0.000 0.512 359 G N 0.799 109.699 108.800 0.166 0.000 2.752 359 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.234 359 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.234 359 G C 0.756 175.920 174.900 0.439 0.000 1.367 359 G CA -0.282 44.947 45.100 0.215 0.000 0.879 359 G HN 0.763 nan 8.290 nan 0.000 0.563 360 G N -0.798 108.329 108.800 0.546 0.000 3.735 360 G HA2 0.721 4.681 3.960 -0.000 0.000 0.283 360 G HA3 0.721 4.681 3.960 -0.000 0.000 0.283 360 G C 0.314 175.629 174.900 0.692 0.000 1.007 360 G CA 1.240 46.714 45.100 0.623 0.000 0.821 360 G HN 1.884 nan 8.290 nan 0.000 0.505 361 A N 0.348 123.549 122.820 0.636 0.000 2.292 361 A HA 0.777 5.097 4.320 -0.000 0.000 0.319 361 A C -0.987 176.859 177.584 0.436 0.000 1.206 361 A CA -0.455 51.844 52.037 0.436 0.000 0.835 361 A CB 1.791 20.983 19.000 0.319 0.000 1.164 361 A HN 0.345 nan 8.150 nan 0.000 0.505 362 V N 2.135 122.248 119.914 0.332 0.000 2.623 362 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 362 V C -0.010 176.300 176.094 0.360 0.000 1.054 362 V CA -0.427 62.116 62.300 0.405 0.000 0.882 362 V CB 2.062 34.149 31.823 0.439 0.000 1.002 362 V HN 0.901 nan 8.190 nan 0.000 0.424 363 S N 4.816 120.734 115.700 0.364 0.000 2.501 363 S HA 0.940 5.410 4.470 -0.000 0.000 0.301 363 S C -0.884 174.048 174.600 0.554 0.000 1.096 363 S CA -0.458 57.886 58.200 0.239 0.000 1.063 363 S CB 1.244 64.437 63.200 -0.012 0.000 1.042 363 S HN 0.711 nan 8.310 nan 0.000 0.494 364 F N -0.446 119.700 119.950 0.326 0.000 2.688 364 F HA 0.556 5.083 4.527 -0.000 0.000 0.308 364 F C -1.037 174.936 175.800 0.287 0.000 1.117 364 F CA -1.086 57.138 58.000 0.373 0.000 0.976 364 F CB 0.876 40.030 39.000 0.256 0.000 1.291 364 F HN 0.393 nan 8.300 nan 0.000 0.439 365 E N 2.551 123.031 120.200 0.467 0.000 2.227 365 E HA 0.546 4.896 4.350 -0.000 0.000 0.282 365 E C -0.934 175.855 176.600 0.315 0.000 1.015 365 E CA -1.141 55.437 56.400 0.297 0.000 0.823 365 E CB 2.644 32.520 29.700 0.293 0.000 1.081 365 E HN 0.477 nan 8.360 nan 0.000 0.396 366 V N 2.044 122.087 119.914 0.216 0.000 2.644 366 V HA -0.005 4.115 4.120 -0.000 0.000 0.295 366 V C 0.221 176.375 176.094 0.099 0.000 1.053 366 V CA -0.472 61.917 62.300 0.148 0.000 0.987 366 V CB 1.436 33.306 31.823 0.078 0.000 1.006 366 V HN 0.708 nan 8.190 nan 0.000 0.472 367 D N 2.771 123.210 120.400 0.065 0.000 2.597 367 D HA 0.458 5.098 4.640 -0.000 0.000 0.228 367 D C 0.347 176.676 176.300 0.049 0.000 1.120 367 D CA 0.892 54.927 54.000 0.058 0.000 1.083 367 D CB -0.439 40.389 40.800 0.046 0.000 1.116 367 D HN 0.808 nan 8.370 nan 0.000 0.487 368 G N 1.550 110.386 108.800 0.060 0.000 2.561 368 G HA2 0.287 4.247 3.960 -0.000 0.000 0.310 368 G HA3 0.287 4.247 3.960 -0.000 0.000 0.310 368 G C -1.508 173.430 174.900 0.064 0.000 1.292 368 G CA -0.667 44.468 45.100 0.057 0.000 0.811 368 G HN 0.315 nan 8.290 nan 0.000 0.482 369 D N -0.591 119.846 120.400 0.062 0.000 2.449 369 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 369 D C 1.536 177.879 176.300 0.071 0.000 1.050 369 D CA -0.805 53.234 54.000 0.065 0.000 1.024 369 D CB 1.471 42.306 40.800 0.059 0.000 1.218 369 D HN 0.360 nan 8.370 nan 0.000 0.566 370 L N 0.035 121.304 121.223 0.078 0.000 1.997 370 L HA -0.242 4.098 4.340 -0.000 0.000 0.227 370 L C 2.089 178.992 176.870 0.054 0.000 1.087 370 L CA 1.800 56.687 54.840 0.078 0.000 0.797 370 L CB -0.834 41.293 42.059 0.113 0.000 0.902 370 L HN 0.500 nan 8.230 nan 0.000 0.441 371 L N -0.269 120.986 121.223 0.053 0.000 2.013 371 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 371 L C 2.622 179.520 176.870 0.046 0.000 1.073 371 L CA 2.439 57.301 54.840 0.037 0.000 0.753 371 L CB -1.466 40.617 42.059 0.040 0.000 0.890 371 L HN 0.399 nan 8.230 nan 0.000 0.432 372 T N -0.789 113.800 114.554 0.060 0.000 2.622 372 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 372 T C 1.807 176.572 174.700 0.108 0.000 1.047 372 T CA 2.097 64.242 62.100 0.074 0.000 1.159 372 T CB -0.311 68.597 68.868 0.067 0.000 0.863 372 T HN 0.376 nan 8.240 nan 0.000 0.422 373 T N 2.213 116.833 114.554 0.111 0.000 2.649 373 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 373 T C 2.289 177.093 174.700 0.173 0.000 1.036 373 T CA 1.527 63.725 62.100 0.164 0.000 1.157 373 T CB -0.768 68.171 68.868 0.118 0.000 0.861 373 T HN 0.464 nan 8.240 nan 0.000 0.445 374 A N 1.557 124.423 122.820 0.077 0.000 1.873 374 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 374 A C 2.242 179.849 177.584 0.038 0.000 1.193 374 A CA 2.030 54.079 52.037 0.019 0.000 0.629 374 A CB -0.664 18.320 19.000 -0.026 0.000 0.826 374 A HN 0.433 nan 8.150 nan 0.000 0.447 375 K N -1.667 118.774 120.400 0.068 0.000 2.173 375 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 375 K C 1.735 178.414 176.600 0.132 0.000 1.046 375 K CA 1.789 58.122 56.287 0.076 0.000 0.929 375 K CB -0.351 32.199 32.500 0.083 0.000 0.720 375 K HN 0.540 nan 8.250 nan 0.000 0.453 376 F N 1.329 121.293 119.950 0.023 0.000 2.039 376 F HA -0.216 4.311 4.527 -0.000 0.000 0.294 376 F C 2.096 177.917 175.800 0.036 0.000 1.130 376 F CA 1.762 59.788 58.000 0.043 0.000 1.189 376 F CB -1.144 37.901 39.000 0.076 0.000 0.983 376 F HN -0.118 nan 8.300 nan 0.000 0.471 377 V N -0.089 119.566 119.914 -0.432 0.000 2.380 377 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 377 V C 2.028 177.940 176.094 -0.303 0.000 1.063 377 V CA 2.613 64.584 62.300 -0.549 0.000 1.055 377 V CB -1.112 30.512 31.823 -0.332 0.000 0.657 377 V HN 0.349 nan 8.190 nan 0.000 0.455 378 D N 0.964 121.268 120.400 -0.159 0.000 2.178 378 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 378 D C 2.240 178.488 176.300 -0.086 0.000 0.980 378 D CA 1.823 55.762 54.000 -0.102 0.000 0.842 378 D CB -0.326 40.443 40.800 -0.053 0.000 0.948 378 D HN 0.662 nan 8.370 nan 0.000 0.472 379 A N 0.291 123.070 122.820 -0.068 0.000 1.968 379 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 379 A C 1.231 178.783 177.584 -0.053 0.000 1.169 379 A CA 0.188 52.213 52.037 -0.020 0.000 0.638 379 A CB -0.511 18.532 19.000 0.070 0.000 0.812 379 A HN 0.192 nan 8.150 nan 0.000 0.446 380 L N -0.035 121.106 121.223 -0.136 0.000 2.529 380 L HA -0.031 4.309 4.340 -0.000 0.000 0.287 380 L C 1.257 178.066 176.870 -0.101 0.000 1.241 380 L CA 0.230 54.999 54.840 -0.118 0.000 0.857 380 L CB 0.304 42.235 42.059 -0.212 0.000 1.113 380 L HN 0.296 nan 8.230 nan 0.000 0.504 381 K N 2.466 122.822 120.400 -0.074 0.000 2.464 381 K HA 0.259 4.579 4.320 -0.000 0.000 0.206 381 K C 1.325 177.847 176.600 -0.130 0.000 1.186 381 K CA 0.250 56.483 56.287 -0.091 0.000 0.990 381 K CB 0.876 33.344 32.500 -0.054 0.000 1.003 381 K HN 0.535 nan 8.250 nan 0.000 0.562 382 I N 2.158 122.665 120.570 -0.105 0.000 2.681 382 I HA 0.024 4.194 4.170 -0.000 0.000 0.247 382 I C -1.555 174.428 176.117 -0.224 0.000 1.091 382 I CA -0.477 60.748 61.300 -0.126 0.000 1.442 382 I CB -0.584 37.413 38.000 -0.007 0.000 1.219 382 I HN -0.058 nan 8.210 nan 0.000 0.451 383 P HA -0.019 nan 4.420 nan 0.000 0.271 383 P C -1.369 175.762 177.300 -0.282 0.000 1.218 383 P CA 0.475 63.440 63.100 -0.225 0.000 0.780 383 P CB 0.305 31.761 31.700 -0.407 0.000 0.901 384 Y N 0.698 120.911 120.300 -0.144 0.000 2.301 384 Y HA 0.295 4.845 4.550 -0.000 0.000 0.325 384 Y C 1.149 176.951 175.900 -0.164 0.000 1.203 384 Y CA -0.337 57.688 58.100 -0.125 0.000 1.255 384 Y CB 0.635 39.043 38.460 -0.087 0.000 1.232 384 Y HN 0.148 nan 8.280 nan 0.000 0.501 385 I N 3.572 124.155 120.570 0.022 0.000 2.291 385 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 385 I C 0.020 176.118 176.117 -0.033 0.000 1.064 385 I CA 0.089 61.353 61.300 -0.061 0.000 1.269 385 I CB -0.274 37.675 38.000 -0.085 0.000 1.418 385 I HN 0.679 nan 8.210 nan 0.000 0.485 386 A N 7.319 130.112 122.820 -0.045 0.000 2.544 386 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 386 A C -2.849 174.721 177.584 -0.022 0.000 1.055 386 A CA -1.008 51.007 52.037 -0.037 0.000 0.651 386 A CB 0.849 19.823 19.000 -0.043 0.000 1.296 386 A HN 0.357 nan 8.150 nan 0.000 0.431 387 P HA 0.419 nan 4.420 nan 0.000 0.327 387 P C 0.632 177.963 177.300 0.051 0.000 1.342 387 P CA 0.995 64.118 63.100 0.039 0.000 0.761 387 P CB 0.127 31.847 31.700 0.034 0.000 1.675 388 S N -2.330 113.412 115.700 0.069 0.000 3.639 388 S HA -0.048 4.422 4.470 -0.000 0.000 0.692 388 S C -0.655 173.981 174.600 0.060 0.000 2.071 388 S CA 0.849 59.001 58.200 -0.080 0.000 2.168 388 S CB -1.329 61.772 63.200 -0.164 0.000 0.330 388 S HN 0.598 nan 8.310 nan 0.000 1.393 389 F N -2.967 116.872 119.950 -0.185 0.000 3.032 389 F HA 0.600 5.127 4.527 -0.000 0.000 0.331 389 F C 0.787 176.319 175.800 -0.447 0.000 1.125 389 F CA -0.043 57.824 58.000 -0.222 0.000 0.873 389 F CB 0.564 39.480 39.000 -0.139 0.000 1.374 389 F HN 1.791 nan 8.300 nan 0.000 0.452 390 G N -0.493 108.147 108.800 -0.266 0.000 2.176 390 G HA2 0.220 4.180 3.960 -0.000 0.000 0.232 390 G HA3 0.220 4.180 3.960 -0.000 0.000 0.232 390 G C 0.306 175.050 174.900 -0.261 0.000 0.986 390 G CA 0.032 44.636 45.100 -0.827 0.000 0.643 390 G HN 1.799 nan 8.290 nan 0.000 0.522 391 G N -1.402 107.317 108.800 -0.135 0.000 2.477 391 G HA2 0.444 4.404 3.960 -0.000 0.000 0.304 391 G HA3 0.444 4.404 3.960 -0.000 0.000 0.304 391 G C 1.305 176.199 174.900 -0.009 0.000 1.175 391 G CA 0.382 45.433 45.100 -0.081 0.000 0.907 391 G HN 0.624 nan 8.290 nan 0.000 0.509 392 C N -0.269 118.983 119.300 -0.081 0.000 2.403 392 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 392 C C 1.339 176.369 174.990 0.067 0.000 1.248 392 C CA 0.698 59.700 59.018 -0.027 0.000 1.762 392 C CB -0.962 26.712 27.740 -0.109 0.000 2.014 392 C HN 0.674 nan 8.230 nan 0.000 0.486 393 E N 0.855 121.102 120.200 0.078 0.000 2.331 393 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 393 E C 0.130 176.829 176.600 0.164 0.000 1.036 393 E CA 0.141 56.635 56.400 0.156 0.000 0.864 393 E CB 0.552 30.388 29.700 0.227 0.000 1.035 393 E HN 0.218 nan 8.360 nan 0.000 0.408 394 S N 1.651 117.458 115.700 0.178 0.000 2.592 394 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 394 S C 0.057 174.678 174.600 0.036 0.000 1.326 394 S CA -0.392 57.907 58.200 0.164 0.000 1.024 394 S CB 0.260 63.617 63.200 0.262 0.000 0.921 394 S HN 0.310 nan 8.310 nan 0.000 0.527 395 I N 1.673 122.176 120.570 -0.111 0.000 2.722 395 I HA 0.489 4.659 4.170 -0.000 0.000 0.295 395 I C -0.921 174.915 176.117 -0.468 0.000 1.161 395 I CA -0.935 60.252 61.300 -0.188 0.000 1.032 395 I CB 2.100 40.078 38.000 -0.037 0.000 1.244 395 I HN 0.342 nan 8.210 nan 0.000 0.421 396 V N 0.903 120.548 119.914 -0.449 0.000 3.040 396 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 396 V C -1.343 174.594 176.094 -0.262 0.000 1.115 396 V CA -0.516 61.485 62.300 -0.498 0.000 0.998 396 V CB 2.267 33.712 31.823 -0.630 0.000 1.042 396 V HN 0.891 nan 8.190 nan 0.000 0.433 397 D N 0.845 121.117 120.400 -0.214 0.000 2.683 397 D HA 0.208 4.848 4.640 -0.000 0.000 0.246 397 D C -1.376 174.851 176.300 -0.122 0.000 1.238 397 D CA -0.519 53.398 54.000 -0.138 0.000 0.759 397 D CB 2.266 43.019 40.800 -0.079 0.000 1.349 397 D HN 0.606 nan 8.370 nan 0.000 0.426 398 Q N 1.000 120.747 119.800 -0.089 0.000 2.721 398 Q HA 0.292 4.632 4.340 -0.000 0.000 0.257 398 Q C -1.820 174.173 176.000 -0.011 0.000 1.070 398 Q CA -1.988 53.776 55.803 -0.065 0.000 0.910 398 Q CB 1.297 29.996 28.738 -0.065 0.000 1.163 398 Q HN 0.173 nan 8.270 nan 0.000 0.501 399 P HA -0.376 nan 4.420 nan 0.000 0.229 399 P C 0.949 178.375 177.300 0.211 0.000 1.147 399 P CA 2.372 65.531 63.100 0.099 0.000 0.949 399 P CB 0.175 31.864 31.700 -0.018 0.000 0.786 400 A N -1.723 121.171 122.820 0.123 0.000 1.971 400 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 400 A C 2.229 180.037 177.584 0.374 0.000 1.182 400 A CA 2.349 54.520 52.037 0.222 0.000 0.649 400 A CB -1.457 17.648 19.000 0.176 0.000 0.818 400 A HN 0.246 nan 8.150 nan 0.000 0.458 401 I N -3.229 117.458 120.570 0.194 0.000 2.962 401 I HA -0.022 4.148 4.170 -0.000 0.000 0.246 401 I C 2.345 178.514 176.117 0.087 0.000 1.091 401 I CA 0.791 62.136 61.300 0.075 0.000 1.469 401 I CB -0.365 37.474 38.000 -0.268 0.000 1.324 401 I HN 0.253 nan 8.210 nan 0.000 0.461 402 M N 1.455 121.068 119.600 0.023 0.000 2.152 402 M HA -0.279 4.201 4.480 -0.000 0.000 0.251 402 M C 1.543 177.860 176.300 0.028 0.000 1.080 402 M CA 2.257 57.563 55.300 0.011 0.000 1.079 402 M CB -0.595 32.008 32.600 0.004 0.000 1.317 402 M HN 0.353 nan 8.290 nan 0.000 0.404 403 S N -3.702 112.042 115.700 0.074 0.000 3.067 403 S HA 0.260 4.730 4.470 -0.000 0.000 0.253 403 S C 0.172 174.606 174.600 -0.276 0.000 0.942 403 S CA -0.586 57.557 58.200 -0.095 0.000 1.197 403 S CB -0.354 62.721 63.200 -0.208 0.000 1.143 403 S HN 0.489 nan 8.310 nan 0.000 0.638 404 Y N -0.783 119.577 120.300 0.101 0.000 2.666 404 Y HA 0.372 4.922 4.550 -0.000 0.000 0.260 404 Y C 1.126 177.134 175.900 0.181 0.000 1.089 404 Y CA -1.188 56.982 58.100 0.116 0.000 1.246 404 Y CB 0.122 38.647 38.460 0.109 0.000 1.353 404 Y HN 0.470 nan 8.280 nan 0.000 0.558 405 W N 2.807 124.166 121.300 0.098 0.000 2.421 405 W HA -0.187 4.473 4.660 -0.000 0.000 0.270 405 W C 1.237 177.783 176.519 0.045 0.000 1.233 405 W CA 1.968 59.351 57.345 0.063 0.000 1.226 405 W CB 0.228 29.707 29.460 0.032 0.000 1.121 405 W HN 0.332 nan 8.180 nan 0.000 0.579 406 D N 0.345 120.786 120.400 0.069 0.000 2.350 406 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 406 D C 0.912 177.168 176.300 -0.073 0.000 0.968 406 D CA 0.768 54.748 54.000 -0.033 0.000 0.894 406 D CB -0.531 40.266 40.800 -0.004 0.000 0.909 406 D HN 0.149 nan 8.370 nan 0.000 0.520 407 L N 0.853 122.055 121.223 -0.035 0.000 2.365 407 L HA 0.253 4.593 4.340 -0.000 0.000 0.267 407 L C 0.795 177.597 176.870 -0.113 0.000 1.033 407 L CA -0.959 53.870 54.840 -0.017 0.000 0.802 407 L CB 1.643 43.775 42.059 0.122 0.000 1.267 407 L HN -0.023 nan 8.230 nan 0.000 0.457 408 S N -0.570 115.078 115.700 -0.086 0.000 2.601 408 S HA 0.065 4.535 4.470 -0.000 0.000 0.271 408 S C 0.551 175.099 174.600 -0.086 0.000 1.305 408 S CA -0.563 57.567 58.200 -0.118 0.000 1.022 408 S CB 1.599 64.748 63.200 -0.085 0.000 0.940 408 S HN 0.654 nan 8.310 nan 0.000 0.525 409 Q N 2.317 122.059 119.800 -0.097 0.000 2.173 409 Q HA -0.204 4.136 4.340 -0.000 0.000 0.208 409 Q C 1.750 177.731 176.000 -0.032 0.000 0.989 409 Q CA 2.634 58.410 55.803 -0.046 0.000 0.872 409 Q CB -0.697 28.021 28.738 -0.033 0.000 0.909 409 Q HN 0.851 nan 8.270 nan 0.000 0.420 410 S N 0.431 116.105 115.700 -0.044 0.000 2.335 410 S HA -0.098 4.372 4.470 -0.000 0.000 0.217 410 S C 1.524 176.083 174.600 -0.070 0.000 1.032 410 S CA 0.917 59.088 58.200 -0.048 0.000 0.985 410 S CB -0.567 62.605 63.200 -0.047 0.000 0.896 410 S HN 0.427 nan 8.310 nan 0.000 0.445 411 D N 1.328 121.685 120.400 -0.071 0.000 2.228 411 D HA -0.072 4.568 4.640 -0.000 0.000 0.203 411 D C 2.078 178.306 176.300 -0.120 0.000 0.988 411 D CA 0.740 54.678 54.000 -0.104 0.000 0.864 411 D CB -0.229 40.542 40.800 -0.048 0.000 0.928 411 D HN 0.314 nan 8.370 nan 0.000 0.469 412 R N 0.425 120.906 120.500 -0.032 0.000 2.073 412 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 412 R C 2.238 178.509 176.300 -0.049 0.000 1.134 412 R CA 1.216 57.325 56.100 0.016 0.000 0.952 412 R CB -0.296 30.027 30.300 0.039 0.000 0.850 412 R HN 0.084 nan 8.270 nan 0.000 0.433 413 A N 1.236 124.021 122.820 -0.059 0.000 2.070 413 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 413 A C 1.961 179.482 177.584 -0.106 0.000 1.159 413 A CA 1.196 53.202 52.037 -0.053 0.000 0.656 413 A CB -0.373 18.604 19.000 -0.038 0.000 0.800 413 A HN 0.238 nan 8.150 nan 0.000 0.453 414 K N -1.648 118.611 120.400 -0.235 0.000 2.360 414 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 414 K C 0.282 176.645 176.600 -0.394 0.000 1.046 414 K CA 1.422 57.478 56.287 -0.384 0.000 0.940 414 K CB -0.168 31.961 32.500 -0.619 0.000 0.748 414 K HN 0.633 nan 8.250 nan 0.000 0.465 415 Y N -1.490 118.820 120.300 0.015 0.000 2.557 415 Y HA 0.282 4.832 4.550 -0.000 0.000 0.247 415 Y C 1.222 177.165 175.900 0.072 0.000 1.164 415 Y CA -0.148 57.971 58.100 0.033 0.000 1.218 415 Y CB 1.076 39.534 38.460 -0.003 0.000 1.210 415 Y HN 0.175 nan 8.280 nan 0.000 0.529 416 G N 0.398 109.280 108.800 0.137 0.000 2.199 416 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 416 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 416 G C 0.065 175.080 174.900 0.192 0.000 0.982 416 G CA 0.009 45.194 45.100 0.140 0.000 0.632 416 G HN 0.126 nan 8.290 nan 0.000 0.529 417 I N 2.582 123.190 120.570 0.063 0.000 2.573 417 I HA 0.186 4.356 4.170 -0.000 0.000 0.295 417 I C 0.927 177.035 176.117 -0.014 0.000 1.141 417 I CA 0.529 61.779 61.300 -0.083 0.000 1.364 417 I CB -0.533 37.237 38.000 -0.384 0.000 1.447 417 I HN 0.120 nan 8.210 nan 0.000 0.571 418 M N 4.826 124.445 119.600 0.032 0.000 2.367 418 M HA 0.214 4.694 4.480 -0.000 0.000 0.339 418 M C 0.952 177.283 176.300 0.053 0.000 1.177 418 M CA -0.510 54.821 55.300 0.052 0.000 1.068 418 M CB 1.069 33.715 32.600 0.077 0.000 1.602 418 M HN 0.300 nan 8.290 nan 0.000 0.457 419 D N 0.686 121.131 120.400 0.075 0.000 2.384 419 D HA -0.099 4.541 4.640 -0.000 0.000 0.222 419 D C 1.278 177.620 176.300 0.071 0.000 0.976 419 D CA 0.875 54.930 54.000 0.091 0.000 0.915 419 D CB -0.198 40.671 40.800 0.115 0.000 0.896 419 D HN 0.600 nan 8.370 nan 0.000 0.523 420 N N -0.239 118.503 118.700 0.071 0.000 2.148 420 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 420 N C 0.541 176.084 175.510 0.055 0.000 1.031 420 N CA -0.249 52.848 53.050 0.080 0.000 0.848 420 N CB 0.134 38.683 38.487 0.103 0.000 1.005 420 N HN 0.035 nan 8.380 nan 0.000 0.427 421 L N 2.161 123.407 121.223 0.037 0.000 2.628 421 L HA -0.036 4.304 4.340 -0.000 0.000 0.292 421 L C -0.811 175.981 176.870 -0.131 0.000 1.250 421 L CA 0.839 55.659 54.840 -0.033 0.000 0.892 421 L CB 0.419 42.442 42.059 -0.060 0.000 1.138 421 L HN -0.177 nan 8.230 nan 0.000 0.502 422 V N 6.328 126.066 119.914 -0.293 0.000 2.668 422 V HA 0.512 4.632 4.120 -0.000 0.000 0.304 422 V C -0.143 175.691 176.094 -0.432 0.000 1.071 422 V CA -0.807 61.255 62.300 -0.396 0.000 0.894 422 V CB 1.992 33.475 31.823 -0.566 0.000 1.008 422 V HN 0.754 nan 8.190 nan 0.000 0.425 423 R N 3.433 123.787 120.500 -0.243 0.000 2.407 423 R HA 0.608 4.948 4.340 -0.000 0.000 0.303 423 R C -1.473 174.781 176.300 -0.077 0.000 0.981 423 R CA -0.503 55.514 56.100 -0.138 0.000 0.905 423 R CB 1.821 32.055 30.300 -0.109 0.000 1.099 423 R HN 0.536 nan 8.270 nan 0.000 0.459 424 F N 1.294 121.156 119.950 -0.148 0.000 2.553 424 F HA 0.182 4.709 4.527 -0.000 0.000 0.335 424 F C -0.391 175.203 175.800 -0.344 0.000 1.148 424 F CA -0.768 57.078 58.000 -0.258 0.000 0.963 424 F CB 1.905 40.718 39.000 -0.312 0.000 1.217 424 F HN 0.347 nan 8.300 nan 0.000 0.441 425 S N 6.798 122.526 115.700 0.046 0.000 2.473 425 S HA 0.392 4.862 4.470 -0.000 0.000 0.312 425 S C -0.458 174.323 174.600 0.303 0.000 1.087 425 S CA -0.381 57.932 58.200 0.188 0.000 1.077 425 S CB -0.656 62.662 63.200 0.197 0.000 1.065 425 S HN 0.343 nan 8.310 nan 0.000 0.510 426 F N 3.888 124.166 119.950 0.546 0.000 2.571 426 F HA 0.317 4.844 4.527 -0.000 0.000 0.384 426 F C 1.602 177.602 175.800 0.333 0.000 1.058 426 F CA 0.353 58.617 58.000 0.440 0.000 1.200 426 F CB 0.042 39.184 39.000 0.237 0.000 1.077 426 F HN 0.656 nan 8.300 nan 0.000 0.558 427 G N 1.905 110.984 108.800 0.465 0.000 2.468 427 G HA2 0.206 4.166 3.960 -0.000 0.000 0.264 427 G HA3 0.206 4.166 3.960 -0.000 0.000 0.264 427 G C 0.459 175.519 174.900 0.266 0.000 1.460 427 G CA -0.432 44.848 45.100 0.300 0.000 1.060 427 G HN 0.494 nan 8.290 nan 0.000 0.543 428 V N 0.030 120.052 119.914 0.180 0.000 3.483 428 V HA 0.188 4.308 4.120 -0.000 0.000 0.301 428 V C 0.730 176.896 176.094 0.120 0.000 1.389 428 V CA 0.232 62.617 62.300 0.140 0.000 1.101 428 V CB -0.610 31.267 31.823 0.090 0.000 0.971 428 V HN 0.630 nan 8.190 nan 0.000 0.434 429 E N 0.803 121.082 120.200 0.132 0.000 2.455 429 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 429 E C 0.341 177.003 176.600 0.103 0.000 1.245 429 E CA 0.228 56.691 56.400 0.106 0.000 1.013 429 E CB 0.224 29.987 29.700 0.106 0.000 0.978 429 E HN 0.240 nan 8.360 nan 0.000 0.479 430 D N 0.142 120.592 120.400 0.083 0.000 2.389 430 D HA -0.040 4.600 4.640 -0.000 0.000 0.247 430 D C 0.530 176.889 176.300 0.099 0.000 1.128 430 D CA -0.012 54.044 54.000 0.093 0.000 0.884 430 D CB 0.418 41.261 40.800 0.072 0.000 1.194 430 D HN 0.342 nan 8.370 nan 0.000 0.441 431 F N 4.206 124.147 119.950 -0.015 0.000 2.015 431 F HA -0.325 4.202 4.527 -0.000 0.000 0.297 431 F C 1.911 177.687 175.800 -0.040 0.000 1.141 431 F CA 1.834 59.802 58.000 -0.053 0.000 1.192 431 F CB 0.020 38.974 39.000 -0.077 0.000 0.957 431 F HN 0.450 nan 8.300 nan 0.000 0.491 432 D N 0.313 120.740 120.400 0.045 0.000 2.154 432 D HA -0.265 4.375 4.640 -0.000 0.000 0.190 432 D C 1.912 178.126 176.300 -0.142 0.000 1.003 432 D CA 1.998 55.957 54.000 -0.067 0.000 0.849 432 D CB -0.689 40.153 40.800 0.070 0.000 0.942 432 D HN 0.445 nan 8.370 nan 0.000 0.446 433 D N 0.404 120.766 120.400 -0.064 0.000 2.116 433 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 433 D C 2.470 178.726 176.300 -0.073 0.000 0.998 433 D CA 0.581 54.554 54.000 -0.044 0.000 0.836 433 D CB -0.236 40.563 40.800 -0.001 0.000 0.951 433 D HN 0.233 nan 8.370 nan 0.000 0.449 434 L N 0.731 121.885 121.223 -0.114 0.000 1.988 434 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 434 L C 2.590 179.340 176.870 -0.199 0.000 1.071 434 L CA 1.191 55.975 54.840 -0.092 0.000 0.744 434 L CB -0.445 41.572 42.059 -0.070 0.000 0.893 434 L HN -0.035 nan 8.230 nan 0.000 0.433 435 K N 0.569 120.677 120.400 -0.486 0.000 2.015 435 K HA -0.292 4.028 4.320 -0.000 0.000 0.216 435 K C 2.106 178.577 176.600 -0.215 0.000 1.052 435 K CA 1.927 57.921 56.287 -0.489 0.000 0.937 435 K CB -0.329 31.681 32.500 -0.816 0.000 0.719 435 K HN 0.255 nan 8.250 nan 0.000 0.446 436 A N 1.376 124.094 122.820 -0.170 0.000 1.903 436 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 436 A C 1.971 179.538 177.584 -0.027 0.000 1.191 436 A CA 2.415 54.409 52.037 -0.071 0.000 0.638 436 A CB -1.134 17.835 19.000 -0.051 0.000 0.823 436 A HN 0.695 nan 8.150 nan 0.000 0.451 437 D N -0.283 120.106 120.400 -0.019 0.000 2.087 437 D HA -0.143 4.497 4.640 -0.000 0.000 0.192 437 D C 1.806 178.154 176.300 0.080 0.000 0.993 437 D CA 1.649 55.668 54.000 0.030 0.000 0.828 437 D CB -0.299 40.527 40.800 0.044 0.000 0.968 437 D HN 0.482 nan 8.370 nan 0.000 0.448 438 I N 0.143 120.768 120.570 0.093 0.000 2.091 438 I HA -0.317 3.853 4.170 -0.000 0.000 0.239 438 I C 2.572 178.769 176.117 0.135 0.000 1.061 438 I CA 0.894 62.303 61.300 0.182 0.000 1.317 438 I CB -0.384 37.665 38.000 0.083 0.000 1.031 438 I HN 0.135 nan 8.210 nan 0.000 0.401 439 L N 0.202 121.440 121.223 0.026 0.000 1.971 439 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 439 L C 2.801 179.708 176.870 0.061 0.000 1.072 439 L CA 1.691 56.542 54.840 0.019 0.000 0.758 439 L CB -0.972 41.099 42.059 0.020 0.000 0.889 439 L HN 0.433 nan 8.230 nan 0.000 0.433 440 Q N 0.816 120.652 119.800 0.060 0.000 2.152 440 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 440 Q C 2.081 178.140 176.000 0.098 0.000 0.985 440 Q CA 2.305 58.147 55.803 0.065 0.000 0.863 440 Q CB -0.178 28.588 28.738 0.045 0.000 0.904 440 Q HN 0.515 nan 8.270 nan 0.000 0.422 441 A N 0.692 123.602 122.820 0.150 0.000 2.015 441 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 441 A C 2.097 179.864 177.584 0.306 0.000 1.163 441 A CA 0.870 53.055 52.037 0.246 0.000 0.646 441 A CB -0.422 18.769 19.000 0.318 0.000 0.806 441 A HN 0.410 nan 8.150 nan 0.000 0.448 442 L N -0.403 120.914 121.223 0.157 0.000 2.627 442 L HA 0.031 4.371 4.340 -0.000 0.000 0.233 442 L C 0.842 177.730 176.870 0.031 0.000 1.144 442 L CA 0.126 54.931 54.840 -0.058 0.000 0.892 442 L CB 0.035 41.862 42.059 -0.388 0.000 1.039 442 L HN 0.212 nan 8.230 nan 0.000 0.442 443 D N -1.622 118.827 120.400 0.081 0.000 2.338 443 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 443 D C 2.125 178.466 176.300 0.069 0.000 0.997 443 D CA 0.489 54.535 54.000 0.078 0.000 0.880 443 D CB 0.253 41.094 40.800 0.069 0.000 0.980 443 D HN -0.004 nan 8.370 nan 0.000 0.509 444 S N 0.430 116.178 115.700 0.081 0.000 2.520 444 S HA -0.074 4.396 4.470 -0.000 0.000 0.249 444 S C 1.150 175.790 174.600 0.066 0.000 0.983 444 S CA 0.637 58.881 58.200 0.074 0.000 0.958 444 S CB -0.093 63.163 63.200 0.093 0.000 0.750 444 S HN 0.276 nan 8.310 nan 0.000 0.527 445 I N 0.000 120.608 120.570 0.063 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.331 61.300 0.051 0.000 1.566 445 I CB 0.000 38.029 38.000 0.048 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494