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 1i43_1_L 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 0.000 175.864 175.900 -0.059 0.000 1.272 50 Y CA 0.000 58.072 58.100 -0.048 0.000 1.940 50 Y CB 0.000 38.419 38.460 -0.067 0.000 1.050 51 A N 0.174 122.959 122.820 -0.058 0.000 2.527 51 A HA 0.595 4.915 4.320 0.000 0.000 0.293 51 A C 0.583 178.077 177.584 -0.149 0.000 1.117 51 A CA 0.093 52.002 52.037 -0.214 0.000 0.723 51 A CB 0.947 19.573 19.000 -0.622 0.000 1.313 51 A HN 0.627 nan 8.150 nan 0.000 0.411 52 S N -0.184 115.507 115.700 -0.016 0.000 2.441 52 S HA -0.016 4.454 4.470 0.000 0.000 0.224 52 S C 1.380 176.015 174.600 0.058 0.000 1.043 52 S CA 1.293 59.518 58.200 0.043 0.000 0.948 52 S CB -0.762 62.501 63.200 0.105 0.000 0.810 52 S HN 1.259 nan 8.310 nan 0.000 0.504 53 F N 1.347 121.290 119.950 -0.011 0.000 2.802 53 F HA 0.496 5.023 4.527 0.000 0.000 0.300 53 F C 0.214 176.009 175.800 -0.009 0.000 1.168 53 F CA -0.454 57.536 58.000 -0.015 0.000 1.433 53 F CB -0.380 38.603 39.000 -0.029 0.000 1.115 53 F HN 0.014 nan 8.300 nan 0.000 0.582 54 L N 2.212 123.173 121.223 -0.436 0.000 2.356 54 L HA 0.357 4.697 4.340 0.000 0.000 0.264 54 L C 0.276 177.049 176.870 -0.161 0.000 1.029 54 L CA -0.264 54.379 54.840 -0.327 0.000 0.897 54 L CB 0.748 42.543 42.059 -0.440 0.000 1.256 54 L HN 0.133 nan 8.230 nan 0.000 0.444 55 N N 0.068 118.713 118.700 -0.091 0.000 2.322 55 N HA -0.002 4.739 4.740 0.000 0.000 0.181 55 N C 0.661 176.136 175.510 -0.058 0.000 1.088 55 N CA 0.101 53.116 53.050 -0.058 0.000 0.885 55 N CB 0.999 39.468 38.487 -0.030 0.000 1.013 55 N HN 0.452 nan 8.380 nan 0.000 0.472 56 S N 0.564 116.223 115.700 -0.069 0.000 2.585 56 S HA 0.151 4.621 4.470 0.000 0.000 0.277 56 S C 0.611 175.148 174.600 -0.104 0.000 1.241 56 S CA -0.578 57.578 58.200 -0.073 0.000 1.041 56 S CB 1.383 64.544 63.200 -0.065 0.000 0.987 56 S HN -0.034 nan 8.310 nan 0.000 0.512 57 D N 3.548 123.888 120.400 -0.101 0.000 2.178 57 D HA 0.004 4.644 4.640 0.000 0.000 0.201 57 D C 1.928 178.108 176.300 -0.201 0.000 0.980 57 D CA 1.456 55.385 54.000 -0.118 0.000 0.842 57 D CB -0.681 40.070 40.800 -0.082 0.000 0.948 57 D HN 0.733 nan 8.370 nan 0.000 0.472 58 G N 0.297 108.913 108.800 -0.306 0.000 2.404 58 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 58 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 58 G C 1.847 176.407 174.900 -0.567 0.000 1.174 58 G CA 0.904 45.519 45.100 -0.809 0.000 0.780 58 G HN 0.228 nan 8.290 nan 0.000 0.537 59 S N 0.092 115.619 115.700 -0.288 0.000 2.383 59 S HA -0.117 4.353 4.470 0.000 0.000 0.229 59 S C 2.470 177.026 174.600 -0.073 0.000 1.030 59 S CA 1.168 59.304 58.200 -0.106 0.000 1.002 59 S CB -0.218 62.939 63.200 -0.072 0.000 0.829 59 S HN 0.184 nan 8.310 nan 0.000 0.467 60 V N 1.957 121.785 119.914 -0.143 0.000 2.270 60 V HA -0.149 3.971 4.120 0.000 0.000 0.245 60 V C 2.644 178.630 176.094 -0.179 0.000 1.043 60 V CA 1.611 63.816 62.300 -0.158 0.000 1.014 60 V CB -1.226 30.507 31.823 -0.149 0.000 0.645 60 V HN 0.543 nan 8.190 nan 0.000 0.447 61 A N -0.712 122.004 122.820 -0.175 0.000 2.139 61 A HA -0.164 4.156 4.320 0.000 0.000 0.221 61 A C 2.116 179.613 177.584 -0.144 0.000 1.159 61 A CA 1.818 53.767 52.037 -0.146 0.000 0.662 61 A CB -0.489 18.450 19.000 -0.103 0.000 0.796 61 A HN 0.567 nan 8.150 nan 0.000 0.463 62 I N -2.585 117.891 120.570 -0.156 0.000 2.522 62 I HA -0.042 4.128 4.170 0.000 0.000 0.240 62 I C 1.983 177.910 176.117 -0.316 0.000 1.078 62 I CA 0.891 62.064 61.300 -0.212 0.000 1.422 62 I CB -0.221 37.661 38.000 -0.197 0.000 1.188 62 I HN 0.323 nan 8.210 nan 0.000 0.442 63 H N 0.671 119.672 119.070 -0.114 0.000 2.553 63 H HA 0.338 4.894 4.556 0.000 0.000 0.265 63 H C 0.817 175.972 175.328 -0.288 0.000 0.964 63 H CA 0.113 56.105 56.048 -0.093 0.000 1.156 63 H CB 0.017 29.791 29.762 0.019 0.000 1.411 63 H HN 0.208 nan 8.280 nan 0.000 0.558 64 A N 0.956 123.533 122.820 -0.406 0.000 2.522 64 A HA 0.397 4.717 4.320 0.000 0.000 0.256 64 A C 1.487 178.678 177.584 -0.656 0.000 1.086 64 A CA 0.651 52.121 52.037 -0.945 0.000 0.763 64 A CB -0.799 17.843 19.000 -0.597 0.000 1.024 64 A HN 0.666 nan 8.150 nan 0.000 0.502 65 G N 1.935 110.272 108.800 -0.771 0.000 2.147 65 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 65 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 65 G C 0.194 175.119 174.900 0.042 0.000 1.005 65 G CA 0.833 45.874 45.100 -0.099 0.000 0.713 65 G HN 0.849 nan 8.290 nan 0.000 0.515 66 E N -2.064 118.202 120.200 0.111 0.000 3.777 66 E HA 0.121 4.471 4.350 0.000 0.000 0.247 66 E C 1.955 178.696 176.600 0.235 0.000 1.256 66 E CA -0.138 56.346 56.400 0.139 0.000 1.786 66 E CB -0.085 29.646 29.700 0.052 0.000 1.722 66 E HN 0.089 nan 8.360 nan 0.000 0.810 67 R N 1.799 122.490 120.500 0.319 0.000 2.140 67 R HA -0.109 4.231 4.340 0.000 0.000 0.250 67 R C 1.960 178.434 176.300 0.290 0.000 1.150 67 R CA 1.637 57.956 56.100 0.364 0.000 0.966 67 R CB -0.483 30.102 30.300 0.476 0.000 0.869 67 R HN 0.188 nan 8.270 nan 0.000 0.445 68 L N -1.898 119.523 121.223 0.329 0.000 2.375 68 L HA 0.307 4.647 4.340 0.000 0.000 0.215 68 L C 1.013 177.956 176.870 0.121 0.000 1.108 68 L CA 0.278 55.213 54.840 0.159 0.000 0.830 68 L CB 0.152 42.197 42.059 -0.024 0.000 0.959 68 L HN 0.413 nan 8.230 nan 0.000 0.457 69 G N -0.962 107.937 108.800 0.166 0.000 2.316 69 G HA2 0.283 4.243 3.960 0.000 0.000 0.296 69 G HA3 0.283 4.243 3.960 0.000 0.000 0.296 69 G C -0.435 174.546 174.900 0.135 0.000 1.399 69 G CA -0.628 44.544 45.100 0.120 0.000 0.833 69 G HN -0.130 nan 8.290 nan 0.000 0.565 70 R N -1.451 119.111 120.500 0.104 0.000 2.688 70 R HA 0.363 4.703 4.340 0.000 0.000 0.236 70 R C 1.586 177.945 176.300 0.097 0.000 0.981 70 R CA 1.208 57.370 56.100 0.103 0.000 1.139 70 R CB 0.897 31.251 30.300 0.090 0.000 1.677 70 R HN 1.925 nan 8.270 nan 0.000 0.554 71 G N 1.131 109.978 108.800 0.079 0.000 2.299 71 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 71 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 71 G C -0.018 174.917 174.900 0.058 0.000 1.027 71 G CA 0.151 45.291 45.100 0.067 0.000 0.619 71 G HN 0.244 nan 8.290 nan 0.000 0.513 72 I N 3.138 123.749 120.570 0.068 0.000 2.503 72 I HA 0.478 4.648 4.170 0.000 0.000 0.277 72 I C 0.680 176.823 176.117 0.044 0.000 1.078 72 I CA -0.525 60.808 61.300 0.055 0.000 1.184 72 I CB 0.684 38.726 38.000 0.069 0.000 1.353 72 I HN 0.008 nan 8.210 nan 0.000 0.490 73 V N 6.820 126.754 119.914 0.034 0.000 2.644 73 V HA 0.193 4.313 4.120 0.000 0.000 0.305 73 V C 0.567 176.676 176.094 0.026 0.000 1.053 73 V CA 0.443 62.761 62.300 0.031 0.000 1.186 73 V CB 0.103 31.940 31.823 0.023 0.000 0.895 73 V HN 0.874 nan 8.190 nan 0.000 0.490 74 T N 0.186 114.758 114.554 0.029 0.000 2.977 74 T HA 0.289 4.639 4.350 0.000 0.000 0.345 74 T C -0.401 174.316 174.700 0.028 0.000 1.562 74 T CA -0.552 61.562 62.100 0.024 0.000 1.090 74 T CB 1.639 70.520 68.868 0.022 0.000 1.383 74 T HN 0.696 nan 8.240 nan 0.000 0.484 75 D N 0.323 120.737 120.400 0.023 0.000 2.352 75 D HA 0.375 5.015 4.640 0.000 0.000 0.236 75 D C 0.698 177.014 176.300 0.027 0.000 1.148 75 D CA -0.404 53.611 54.000 0.025 0.000 0.844 75 D CB -0.321 40.490 40.800 0.019 0.000 0.933 75 D HN 0.840 nan 8.370 nan 0.000 0.507 76 A N 0.166 123.003 122.820 0.029 0.000 2.316 76 A HA 0.469 4.789 4.320 0.000 0.000 0.284 76 A C 1.157 178.766 177.584 0.043 0.000 1.115 76 A CA -0.677 51.378 52.037 0.029 0.000 0.812 76 A CB 0.544 19.555 19.000 0.020 0.000 1.064 76 A HN 0.133 nan 8.150 nan 0.000 0.489 77 I N 0.632 121.229 120.570 0.045 0.000 2.439 77 I HA -0.081 4.089 4.170 0.000 0.000 0.251 77 I C 1.681 177.832 176.117 0.058 0.000 1.139 77 I CA 1.574 62.907 61.300 0.056 0.000 1.438 77 I CB -0.106 37.925 38.000 0.052 0.000 1.085 77 I HN 0.838 nan 8.210 nan 0.000 0.427 78 T N -2.708 111.884 114.554 0.064 0.000 2.910 78 T HA 0.307 4.657 4.350 0.000 0.000 0.279 78 T C 0.204 174.963 174.700 0.098 0.000 0.989 78 T CA -0.642 61.517 62.100 0.097 0.000 0.968 78 T CB 1.269 70.228 68.868 0.153 0.000 1.135 78 T HN -0.142 nan 8.240 nan 0.000 0.562 79 T N 3.375 118.024 114.554 0.158 0.000 2.806 79 T HA 0.511 4.861 4.350 0.000 0.000 0.290 79 T C -2.421 172.312 174.700 0.055 0.000 0.966 79 T CA -0.730 61.444 62.100 0.123 0.000 1.060 79 T CB 0.776 69.737 68.868 0.156 0.000 0.927 79 T HN 0.527 nan 8.240 nan 0.000 0.485 80 P HA 0.312 nan 4.420 nan 0.000 0.280 80 P C -0.836 176.413 177.300 -0.085 0.000 1.244 80 P CA -0.565 62.493 63.100 -0.071 0.000 0.784 80 P CB 0.512 32.188 31.700 -0.039 0.000 0.913 81 V N 4.125 123.938 119.914 -0.168 0.000 2.427 81 V HA 0.095 4.215 4.120 0.000 0.000 0.268 81 V C 0.405 176.439 176.094 -0.101 0.000 1.046 81 V CA -0.300 61.914 62.300 -0.142 0.000 0.970 81 V CB 1.112 32.805 31.823 -0.217 0.000 1.001 81 V HN 0.256 nan 8.190 nan 0.000 0.476 82 V N 5.755 125.625 119.914 -0.073 0.000 2.304 82 V HA 0.296 4.416 4.120 0.000 0.000 0.269 82 V C 0.375 176.410 176.094 -0.099 0.000 1.036 82 V CA -0.615 61.636 62.300 -0.082 0.000 0.840 82 V CB 0.932 32.717 31.823 -0.065 0.000 1.036 82 V HN 0.811 nan 8.190 nan 0.000 0.466 83 N N 3.398 122.036 118.700 -0.103 0.000 2.868 83 N HA 0.211 4.951 4.740 0.000 0.000 0.252 83 N C -0.099 175.336 175.510 -0.125 0.000 1.130 83 N CA 0.163 53.151 53.050 -0.102 0.000 1.026 83 N CB 1.309 39.745 38.487 -0.086 0.000 1.335 83 N HN 0.615 nan 8.380 nan 0.000 0.516 84 T N -1.012 113.445 114.554 -0.163 0.000 2.900 84 T HA 0.294 4.644 4.350 0.000 0.000 0.295 84 T C 1.043 175.631 174.700 -0.186 0.000 1.044 84 T CA -0.553 61.418 62.100 -0.214 0.000 0.995 84 T CB 0.989 69.616 68.868 -0.401 0.000 1.072 84 T HN 0.302 nan 8.240 nan 0.000 0.473 85 S N 1.942 117.554 115.700 -0.147 0.000 2.497 85 S HA 0.642 5.112 4.470 0.000 0.000 0.218 85 S C 0.629 175.168 174.600 -0.102 0.000 1.023 85 S CA 0.188 58.296 58.200 -0.154 0.000 0.913 85 S CB 0.244 63.392 63.200 -0.087 0.000 0.800 85 S HN 1.008 nan 8.310 nan 0.000 0.505 86 A N 0.098 122.925 122.820 0.012 0.000 2.593 86 A HA 0.770 5.090 4.320 0.000 0.000 0.290 86 A C -1.978 175.683 177.584 0.129 0.000 1.126 86 A CA -0.948 51.240 52.037 0.252 0.000 0.695 86 A CB 0.816 19.989 19.000 0.288 0.000 1.290 86 A HN 0.403 nan 8.150 nan 0.000 0.414 87 Y N 0.319 120.632 120.300 0.022 0.000 2.361 87 Y HA 0.522 5.072 4.550 0.000 0.000 0.337 87 Y C -0.007 175.757 175.900 -0.226 0.000 0.965 87 Y CA -0.874 57.131 58.100 -0.159 0.000 1.091 87 Y CB 1.671 39.963 38.460 -0.280 0.000 1.182 87 Y HN 0.761 nan 8.280 nan 0.000 0.450 88 F N 0.649 120.529 119.950 -0.118 0.000 2.368 88 F HA 0.814 5.341 4.527 0.000 0.000 0.315 88 F C -1.474 174.111 175.800 -0.357 0.000 1.145 88 F CA -1.553 56.402 58.000 -0.075 0.000 1.095 88 F CB 0.563 39.560 39.000 -0.005 0.000 1.286 88 F HN 0.142 nan 8.300 nan 0.000 0.530 89 F N 0.669 120.790 119.950 0.284 0.000 2.556 89 F HA 0.397 4.924 4.527 -0.000 0.000 0.314 89 F C 0.995 176.968 175.800 0.289 0.000 1.106 89 F CA -0.984 57.107 58.000 0.152 0.000 0.911 89 F CB 1.505 40.551 39.000 0.076 0.000 1.190 89 F HN 0.472 nan 8.300 nan 0.000 0.448 90 N N 1.666 120.593 118.700 0.378 0.000 2.084 90 N HA -0.131 4.609 4.740 0.000 0.000 0.190 90 N C -0.183 175.450 175.510 0.205 0.000 1.030 90 N CA 1.345 54.564 53.050 0.281 0.000 0.849 90 N CB 0.025 38.631 38.487 0.198 0.000 1.012 90 N HN 0.621 nan 8.380 nan 0.000 0.423 91 K N -1.835 118.682 120.400 0.194 0.000 2.532 91 K HA 0.389 4.709 4.320 0.000 0.000 0.265 91 K C 0.174 176.839 176.600 0.109 0.000 0.948 91 K CA -0.606 55.759 56.287 0.129 0.000 0.842 91 K CB 1.178 33.733 32.500 0.091 0.000 1.392 91 K HN -0.355 nan 8.250 nan 0.000 0.436 92 T N 0.359 114.951 114.554 0.064 0.000 2.751 92 T HA -0.285 4.065 4.350 0.000 0.000 0.268 92 T C 1.826 176.535 174.700 0.016 0.000 1.045 92 T CA 2.398 64.510 62.100 0.020 0.000 1.142 92 T CB -0.285 68.590 68.868 0.011 0.000 0.851 92 T HN 0.748 nan 8.240 nan 0.000 0.474 93 S N 1.162 116.886 115.700 0.040 0.000 2.353 93 S HA -0.201 4.269 4.470 0.000 0.000 0.222 93 S C 1.980 176.615 174.600 0.059 0.000 1.035 93 S CA 1.697 59.921 58.200 0.040 0.000 1.025 93 S CB -0.360 62.867 63.200 0.045 0.000 0.902 93 S HN 0.635 nan 8.310 nan 0.000 0.440 94 E N 0.425 120.685 120.200 0.099 0.000 2.118 94 E HA -0.147 4.203 4.350 0.000 0.000 0.195 94 E C 2.097 178.803 176.600 0.177 0.000 0.992 94 E CA 1.260 57.755 56.400 0.158 0.000 0.804 94 E CB -0.358 29.471 29.700 0.215 0.000 0.741 94 E HN 0.484 nan 8.360 nan 0.000 0.458 95 L N 1.184 122.427 121.223 0.034 0.000 2.042 95 L HA -0.182 4.158 4.340 0.000 0.000 0.210 95 L C 1.982 178.815 176.870 -0.061 0.000 1.076 95 L CA 1.594 56.259 54.840 -0.293 0.000 0.749 95 L CB -0.267 41.512 42.059 -0.468 0.000 0.893 95 L HN 0.097 nan 8.230 nan 0.000 0.432 96 I N -0.578 119.979 120.570 -0.022 0.000 2.202 96 I HA -0.248 3.922 4.170 0.000 0.000 0.242 96 I C 2.100 178.227 176.117 0.016 0.000 1.091 96 I CA 1.202 62.493 61.300 -0.014 0.000 1.368 96 I CB -0.591 37.402 38.000 -0.013 0.000 1.058 96 I HN 0.240 nan 8.210 nan 0.000 0.410 97 D N 0.804 121.241 120.400 0.061 0.000 2.133 97 D HA -0.257 4.383 4.640 0.000 0.000 0.195 97 D C 1.909 178.271 176.300 0.103 0.000 0.997 97 D CA 1.515 55.560 54.000 0.075 0.000 0.840 97 D CB -0.389 40.472 40.800 0.102 0.000 0.947 97 D HN 0.334 nan 8.370 nan 0.000 0.452 98 F N 1.767 121.740 119.950 0.038 0.000 2.113 98 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 98 F C 1.872 177.683 175.800 0.019 0.000 1.103 98 F CA 1.143 59.182 58.000 0.064 0.000 1.248 98 F CB -0.031 39.090 39.000 0.203 0.000 0.999 98 F HN -0.264 nan 8.300 nan 0.000 0.475 99 K N 0.867 121.061 120.400 -0.344 0.000 2.280 99 K HA -0.108 4.212 4.320 0.000 0.000 0.202 99 K C 1.177 177.598 176.600 -0.299 0.000 1.047 99 K CA 1.218 57.235 56.287 -0.450 0.000 0.942 99 K CB -0.457 31.927 32.500 -0.193 0.000 0.739 99 K HN 0.546 nan 8.250 nan 0.000 0.457 100 E N 0.658 120.750 120.200 -0.179 0.000 2.437 100 E HA 0.037 4.387 4.350 0.000 0.000 0.195 100 E C -0.470 176.069 176.600 -0.103 0.000 1.029 100 E CA -0.214 56.116 56.400 -0.116 0.000 0.948 100 E CB 0.307 29.969 29.700 -0.062 0.000 1.082 100 E HN -0.050 nan 8.360 nan 0.000 0.456 101 K N 0.141 120.451 120.400 -0.151 0.000 3.088 101 K HA -0.228 4.092 4.320 0.000 0.000 0.273 101 K C 0.743 177.326 176.600 -0.027 0.000 1.111 101 K CA 0.519 56.748 56.287 -0.096 0.000 0.803 101 K CB -1.252 31.199 32.500 -0.082 0.000 1.226 101 K HN 0.141 nan 8.250 nan 0.000 0.485 102 R N -0.527 119.974 120.500 0.000 0.000 2.308 102 R HA 0.178 4.518 4.340 0.000 0.000 0.202 102 R C 0.621 176.957 176.300 0.059 0.000 0.898 102 R CA 0.007 56.122 56.100 0.026 0.000 1.046 102 R CB 0.543 30.858 30.300 0.024 0.000 1.026 102 R HN 0.143 nan 8.270 nan 0.000 0.512 103 R N 0.104 120.670 120.500 0.111 0.000 2.771 103 R HA 0.534 4.874 4.340 0.000 0.000 0.274 103 R C -1.787 174.639 176.300 0.210 0.000 0.987 103 R CA -0.505 55.683 56.100 0.146 0.000 0.908 103 R CB 1.987 32.401 30.300 0.190 0.000 1.213 103 R HN 0.012 nan 8.270 nan 0.000 0.468 104 A N 1.474 124.351 122.820 0.094 0.000 2.306 104 A HA 0.660 4.980 4.320 0.000 0.000 0.314 104 A C -0.803 176.692 177.584 -0.149 0.000 1.164 104 A CA -0.259 51.790 52.037 0.021 0.000 0.822 104 A CB 1.365 20.318 19.000 -0.078 0.000 1.130 104 A HN 0.666 nan 8.150 nan 0.000 0.496 105 S N 0.470 116.000 115.700 -0.282 0.000 2.614 105 S HA 0.462 4.932 4.470 0.000 0.000 0.280 105 S C -0.774 173.450 174.600 -0.626 0.000 1.111 105 S CA -0.499 57.313 58.200 -0.646 0.000 0.847 105 S CB 0.014 62.696 63.200 -0.864 0.000 1.079 105 S HN 0.558 nan 8.310 nan 0.000 0.452 106 F N 2.115 121.765 119.950 -0.501 0.000 2.664 106 F HA 0.376 4.903 4.527 0.000 0.000 0.296 106 F C 1.980 177.567 175.800 -0.355 0.000 1.125 106 F CA 0.860 58.575 58.000 -0.475 0.000 1.444 106 F CB -0.254 38.201 39.000 -0.909 0.000 1.114 106 F HN 0.949 nan 8.300 nan 0.000 0.576 107 E N -0.575 119.436 120.200 -0.315 0.000 4.179 107 E HA -0.402 3.948 4.350 0.000 0.000 0.195 107 E C -0.304 176.434 176.600 0.229 0.000 1.268 107 E CA 1.903 58.326 56.400 0.038 0.000 2.263 107 E CB -1.258 28.636 29.700 0.323 0.000 1.863 107 E HN 0.297 nan 8.360 nan 0.000 0.334 108 Y N 0.037 120.360 120.300 0.037 0.000 2.487 108 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 108 Y C 1.049 176.838 175.900 -0.186 0.000 1.076 108 Y CA 0.110 58.151 58.100 -0.097 0.000 1.115 108 Y CB 1.814 40.035 38.460 -0.398 0.000 1.235 108 Y HN 0.204 nan 8.280 nan 0.000 0.468 109 G N 2.906 111.334 108.800 -0.621 0.000 2.470 109 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 109 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 109 G C 1.469 176.061 174.900 -0.512 0.000 1.121 109 G CA 0.336 45.179 45.100 -0.429 0.000 0.766 109 G HN 0.638 nan 8.290 nan 0.000 0.553 110 R N -0.873 119.165 120.500 -0.771 0.000 2.235 110 R HA 0.005 4.345 4.340 0.000 0.000 0.213 110 R C 0.874 176.960 176.300 -0.356 0.000 1.059 110 R CA 0.525 56.330 56.100 -0.492 0.000 0.997 110 R CB -0.025 30.037 30.300 -0.397 0.000 0.884 110 R HN 0.485 nan 8.270 nan 0.000 0.462 111 Y N -1.206 118.932 120.300 -0.270 0.000 2.485 111 Y HA 0.406 4.956 4.550 0.000 0.000 0.260 111 Y C 0.956 176.788 175.900 -0.114 0.000 1.173 111 Y CA -0.154 57.687 58.100 -0.431 0.000 1.252 111 Y CB 0.756 39.017 38.460 -0.331 0.000 1.123 111 Y HN 0.071 nan 8.280 nan 0.000 0.524 112 G N 0.228 108.947 108.800 -0.134 0.000 2.361 112 G HA2 0.203 4.163 3.960 0.000 0.000 0.305 112 G HA3 0.203 4.163 3.960 0.000 0.000 0.305 112 G C -1.989 172.363 174.900 -0.914 0.000 1.367 112 G CA -0.995 43.826 45.100 -0.465 0.000 0.951 112 G HN 0.082 nan 8.290 nan 0.000 0.615 113 N N 0.056 118.006 118.700 -1.250 0.000 2.647 113 N HA 0.374 5.114 4.740 0.000 0.000 0.259 113 N C -2.155 173.028 175.510 -0.544 0.000 1.098 113 N CA -0.950 51.650 53.050 -0.750 0.000 0.984 113 N CB 2.845 41.171 38.487 -0.268 0.000 1.683 113 N HN 0.172 nan 8.380 nan 0.000 0.501 114 P HA -0.129 nan 4.420 nan 0.000 0.216 114 P C 1.141 178.475 177.300 0.057 0.000 1.153 114 P CA 1.673 64.863 63.100 0.149 0.000 0.858 114 P CB 0.101 31.943 31.700 0.236 0.000 0.789 115 T N -2.347 112.214 114.554 0.011 0.000 3.118 115 T HA 0.024 4.374 4.350 0.000 0.000 0.260 115 T C 1.464 176.168 174.700 0.006 0.000 1.139 115 T CA 1.320 63.434 62.100 0.023 0.000 1.085 115 T CB -0.703 68.177 68.868 0.019 0.000 0.934 115 T HN 0.046 nan 8.240 nan 0.000 0.518 116 T N 0.956 115.484 114.554 -0.044 0.000 3.021 116 T HA 0.050 4.400 4.350 0.000 0.000 0.245 116 T C 2.078 176.759 174.700 -0.030 0.000 1.028 116 T CA 1.128 63.197 62.100 -0.051 0.000 1.139 116 T CB -0.180 68.629 68.868 -0.097 0.000 0.884 116 T HN 0.404 nan 8.240 nan 0.000 0.457 117 V N 0.877 120.778 119.914 -0.022 0.000 2.469 117 V HA -0.126 3.994 4.120 0.000 0.000 0.251 117 V C 2.368 178.489 176.094 0.046 0.000 1.064 117 V CA 1.262 63.588 62.300 0.043 0.000 1.066 117 V CB -1.603 30.306 31.823 0.144 0.000 0.667 117 V HN 0.277 nan 8.190 nan 0.000 0.461 118 V N 0.180 120.118 119.914 0.041 0.000 2.287 118 V HA -0.238 3.882 4.120 0.000 0.000 0.248 118 V C 2.557 178.644 176.094 -0.011 0.000 1.053 118 V CA 2.493 64.810 62.300 0.029 0.000 1.027 118 V CB -0.707 31.136 31.823 0.035 0.000 0.646 118 V HN 0.579 nan 8.190 nan 0.000 0.447 119 L N -0.065 121.145 121.223 -0.020 0.000 2.131 119 L HA -0.139 4.201 4.340 0.000 0.000 0.210 119 L C 2.310 179.153 176.870 -0.044 0.000 1.092 119 L CA 1.856 56.669 54.840 -0.046 0.000 0.759 119 L CB -0.679 41.352 42.059 -0.047 0.000 0.903 119 L HN 0.368 nan 8.230 nan 0.000 0.435 120 E N -0.599 119.588 120.200 -0.021 0.000 2.051 120 E HA -0.220 4.130 4.350 0.000 0.000 0.192 120 E C 2.011 178.604 176.600 -0.010 0.000 0.991 120 E CA 1.516 57.909 56.400 -0.013 0.000 0.799 120 E CB -0.043 29.663 29.700 0.011 0.000 0.748 120 E HN 0.617 nan 8.360 nan 0.000 0.449 121 E N 0.605 120.806 120.200 0.002 0.000 2.106 121 E HA -0.176 4.174 4.350 0.000 0.000 0.192 121 E C 2.024 178.590 176.600 -0.057 0.000 0.984 121 E CA 0.632 57.035 56.400 0.005 0.000 0.806 121 E CB -0.001 29.726 29.700 0.045 0.000 0.750 121 E HN 0.082 nan 8.360 nan 0.000 0.458 122 K N 1.099 121.444 120.400 -0.091 0.000 2.009 122 K HA -0.151 4.169 4.320 0.000 0.000 0.210 122 K C 2.096 178.621 176.600 -0.125 0.000 1.049 122 K CA 1.175 57.373 56.287 -0.148 0.000 0.929 122 K CB -0.076 32.342 32.500 -0.136 0.000 0.714 122 K HN 0.023 nan 8.250 nan 0.000 0.440 123 I N 0.483 120.996 120.570 -0.095 0.000 2.394 123 I HA -0.238 3.932 4.170 0.000 0.000 0.251 123 I C 2.234 178.310 176.117 -0.069 0.000 1.136 123 I CA 0.824 62.068 61.300 -0.095 0.000 1.425 123 I CB -0.074 37.871 38.000 -0.091 0.000 1.079 123 I HN 0.147 nan 8.210 nan 0.000 0.425 124 S N 0.395 116.069 115.700 -0.044 0.000 2.383 124 S HA -0.180 4.290 4.470 0.000 0.000 0.229 124 S C 2.204 176.793 174.600 -0.018 0.000 1.030 124 S CA 1.400 59.590 58.200 -0.017 0.000 1.002 124 S CB -0.232 62.971 63.200 0.005 0.000 0.829 124 S HN 0.554 nan 8.310 nan 0.000 0.467 125 A N 1.110 123.906 122.820 -0.040 0.000 1.897 125 A HA 0.070 4.390 4.320 0.000 0.000 0.215 125 A C 2.091 179.645 177.584 -0.050 0.000 1.181 125 A CA 0.915 52.929 52.037 -0.038 0.000 0.620 125 A CB -0.652 18.292 19.000 -0.093 0.000 0.821 125 A HN 0.450 nan 8.150 nan 0.000 0.443 126 L N -0.389 120.788 121.223 -0.076 0.000 2.012 126 L HA -0.176 4.164 4.340 0.000 0.000 0.210 126 L C 2.320 179.162 176.870 -0.047 0.000 1.073 126 L CA 1.451 56.246 54.840 -0.075 0.000 0.748 126 L CB -0.434 41.565 42.059 -0.099 0.000 0.891 126 L HN 0.416 nan 8.230 nan 0.000 0.431 127 E N -0.244 119.935 120.200 -0.035 0.000 2.481 127 E HA 0.002 4.352 4.350 0.000 0.000 0.195 127 E C 1.291 177.894 176.600 0.005 0.000 1.047 127 E CA 0.745 57.143 56.400 -0.003 0.000 0.867 127 E CB 0.173 29.883 29.700 0.017 0.000 0.858 127 E HN 0.535 nan 8.360 nan 0.000 0.513 128 G N 1.737 110.536 108.800 -0.002 0.000 2.221 128 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 128 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 128 G C 0.391 175.301 174.900 0.017 0.000 1.041 128 G CA 0.424 45.529 45.100 0.008 0.000 0.807 128 G HN 0.485 nan 8.290 nan 0.000 0.502 129 A N -1.046 121.784 122.820 0.017 0.000 2.257 129 A HA 0.809 5.128 4.320 0.000 0.000 0.289 129 A C 1.078 178.676 177.584 0.024 0.000 1.095 129 A CA 0.690 52.741 52.037 0.022 0.000 0.836 129 A CB 0.705 19.719 19.000 0.023 0.000 1.111 129 A HN 0.410 nan 8.150 nan 0.000 0.497 130 E N -0.675 119.540 120.200 0.025 0.000 2.170 130 E HA 0.070 4.420 4.350 0.000 0.000 0.191 130 E C 0.215 176.832 176.600 0.028 0.000 0.981 130 E CA 1.005 57.420 56.400 0.026 0.000 0.830 130 E CB 0.172 29.885 29.700 0.022 0.000 0.775 130 E HN 0.606 nan 8.360 nan 0.000 0.470 131 S N -1.071 114.643 115.700 0.025 0.000 2.542 131 S HA 0.328 4.798 4.470 0.000 0.000 0.276 131 S C -1.166 173.444 174.600 0.017 0.000 1.148 131 S CA -0.828 57.387 58.200 0.025 0.000 0.886 131 S CB 1.937 65.152 63.200 0.026 0.000 1.109 131 S HN -0.031 nan 8.310 nan 0.000 0.458 132 T N 3.463 118.024 114.554 0.012 0.000 2.887 132 T HA 0.684 5.034 4.350 0.000 0.000 0.288 132 T C -1.278 173.414 174.700 -0.012 0.000 1.021 132 T CA -0.438 61.662 62.100 -0.001 0.000 1.000 132 T CB 1.338 70.201 68.868 -0.008 0.000 1.034 132 T HN 0.652 nan 8.240 nan 0.000 0.467 133 L N 3.307 124.509 121.223 -0.035 0.000 2.346 133 L HA 0.759 5.099 4.340 0.000 0.000 0.276 133 L C -1.701 175.109 176.870 -0.101 0.000 1.006 133 L CA -0.608 54.187 54.840 -0.075 0.000 0.817 133 L CB 1.232 43.222 42.059 -0.115 0.000 1.272 133 L HN 0.580 nan 8.230 nan 0.000 0.421 134 L N 5.367 126.522 121.223 -0.113 0.000 2.341 134 L HA 0.625 4.965 4.340 0.000 0.000 0.278 134 L C -0.384 176.403 176.870 -0.139 0.000 1.005 134 L CA -0.052 54.727 54.840 -0.101 0.000 0.818 134 L CB 1.839 43.864 42.059 -0.058 0.000 1.259 134 L HN 0.750 nan 8.230 nan 0.000 0.418 135 M N 0.920 120.451 119.600 -0.116 0.000 2.821 135 M HA 0.526 5.006 4.480 0.000 0.000 0.294 135 M C 1.021 177.314 176.300 -0.012 0.000 1.195 135 M CA -0.313 54.949 55.300 -0.063 0.000 0.784 135 M CB 1.416 33.958 32.600 -0.097 0.000 1.755 135 M HN 0.540 nan 8.290 nan 0.000 0.477 136 A N -0.040 122.796 122.820 0.027 0.000 1.978 136 A HA 0.069 4.389 4.320 0.000 0.000 0.220 136 A C 0.716 178.283 177.584 -0.029 0.000 1.170 136 A CA 1.920 53.959 52.037 0.003 0.000 0.636 136 A CB -0.545 18.463 19.000 0.015 0.000 0.810 136 A HN 0.832 nan 8.150 nan 0.000 0.448 137 S N -5.243 110.433 115.700 -0.041 0.000 2.615 137 S HA 0.501 4.971 4.470 0.000 0.000 0.268 137 S C 0.935 175.488 174.600 -0.079 0.000 1.146 137 S CA 0.161 58.322 58.200 -0.065 0.000 0.818 137 S CB 0.716 63.877 63.200 -0.064 0.000 1.111 137 S HN 0.884 nan 8.310 nan 0.000 0.465 138 G N 0.884 109.623 108.800 -0.101 0.000 2.476 138 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 138 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 138 G C 1.223 176.054 174.900 -0.114 0.000 1.164 138 G CA 1.332 46.365 45.100 -0.112 0.000 0.768 138 G HN 0.544 nan 8.290 nan 0.000 0.560 139 M N 0.278 119.810 119.600 -0.113 0.000 2.108 139 M HA -0.063 4.417 4.480 0.000 0.000 0.261 139 M C 2.720 178.927 176.300 -0.155 0.000 1.066 139 M CA 0.649 55.879 55.300 -0.115 0.000 1.107 139 M CB -1.617 30.943 32.600 -0.067 0.000 1.356 139 M HN 0.387 nan 8.290 nan 0.000 0.406 140 C N 0.307 119.540 119.300 -0.112 0.000 2.398 140 C HA -0.171 4.289 4.460 0.000 0.000 0.276 140 C C 2.923 177.846 174.990 -0.113 0.000 1.222 140 C CA 1.397 60.358 59.018 -0.095 0.000 1.746 140 C CB -1.257 26.462 27.740 -0.036 0.000 2.039 140 C HN 0.617 nan 8.230 nan 0.000 0.470 141 A N 0.558 123.315 122.820 -0.105 0.000 1.851 141 A HA -0.153 4.167 4.320 0.000 0.000 0.216 141 A C 2.335 179.845 177.584 -0.123 0.000 1.195 141 A CA 2.794 54.771 52.037 -0.101 0.000 0.622 141 A CB -1.155 17.801 19.000 -0.073 0.000 0.831 141 A HN 0.729 nan 8.150 nan 0.000 0.444 142 S N -0.532 115.078 115.700 -0.151 0.000 2.356 142 S HA -0.159 4.311 4.470 0.000 0.000 0.223 142 S C 1.990 176.380 174.600 -0.350 0.000 1.032 142 S CA 1.761 59.821 58.200 -0.233 0.000 1.005 142 S CB -1.023 62.033 63.200 -0.241 0.000 0.867 142 S HN 0.609 nan 8.310 nan 0.000 0.449 143 T N 2.454 116.738 114.554 -0.450 0.000 2.635 143 T HA -0.089 4.261 4.350 0.000 0.000 0.267 143 T C 1.950 176.456 174.700 -0.323 0.000 1.040 143 T CA 1.618 63.291 62.100 -0.712 0.000 1.156 143 T CB -0.535 67.922 68.868 -0.685 0.000 0.863 143 T HN 0.219 nan 8.240 nan 0.000 0.430 144 V N 1.929 121.741 119.914 -0.170 0.000 2.427 144 V HA -0.145 3.975 4.120 0.000 0.000 0.248 144 V C 2.450 178.523 176.094 -0.036 0.000 1.051 144 V CA 1.660 63.932 62.300 -0.048 0.000 1.048 144 V CB -0.627 31.198 31.823 0.004 0.000 0.666 144 V HN 0.516 nan 8.190 nan 0.000 0.456 145 M N -0.388 119.169 119.600 -0.072 0.000 2.080 145 M HA -0.200 4.280 4.480 0.000 0.000 0.260 145 M C 2.192 178.472 176.300 -0.033 0.000 1.068 145 M CA 2.162 57.433 55.300 -0.048 0.000 1.109 145 M CB -0.328 32.237 32.600 -0.059 0.000 1.342 145 M HN 0.288 nan 8.290 nan 0.000 0.405 146 L N 0.379 121.565 121.223 -0.062 0.000 1.994 146 L HA -0.252 4.088 4.340 0.000 0.000 0.208 146 L C 2.513 179.424 176.870 0.067 0.000 1.071 146 L CA 1.240 56.080 54.840 -0.000 0.000 0.745 146 L CB -0.810 41.283 42.059 0.057 0.000 0.892 146 L HN 0.361 nan 8.230 nan 0.000 0.431 147 L N -0.574 120.715 121.223 0.111 0.000 2.187 147 L HA -0.227 4.113 4.340 0.000 0.000 0.213 147 L C 2.611 179.520 176.870 0.065 0.000 1.100 147 L CA 1.031 55.941 54.840 0.117 0.000 0.765 147 L CB -0.534 41.613 42.059 0.146 0.000 0.904 147 L HN 0.301 nan 8.230 nan 0.000 0.437 148 A N -0.608 122.239 122.820 0.044 0.000 1.924 148 A HA 0.062 4.382 4.320 0.000 0.000 0.211 148 A C 2.090 179.691 177.584 0.029 0.000 1.198 148 A CA 0.534 52.591 52.037 0.033 0.000 0.657 148 A CB -0.174 18.840 19.000 0.023 0.000 0.852 148 A HN 0.312 nan 8.150 nan 0.000 0.454 149 L N -0.291 120.949 121.223 0.029 0.000 2.202 149 L HA 0.092 4.432 4.340 0.000 0.000 0.205 149 L C 0.170 177.064 176.870 0.039 0.000 1.083 149 L CA 0.126 54.986 54.840 0.033 0.000 0.790 149 L CB -0.205 41.876 42.059 0.037 0.000 0.942 149 L HN 0.034 nan 8.230 nan 0.000 0.452 150 V N 2.143 122.081 119.914 0.040 0.000 2.455 150 V HA 0.189 4.309 4.120 0.000 0.000 0.273 150 V C -1.900 174.216 176.094 0.037 0.000 1.045 150 V CA -1.295 61.029 62.300 0.041 0.000 0.976 150 V CB 0.504 32.348 31.823 0.035 0.000 0.993 150 V HN 0.057 nan 8.190 nan 0.000 0.475 151 P HA 0.392 nan 4.420 nan 0.000 0.276 151 P C -0.514 176.804 177.300 0.030 0.000 1.261 151 P CA -0.563 62.557 63.100 0.033 0.000 0.800 151 P CB 0.640 32.360 31.700 0.034 0.000 1.066 152 A N 0.416 123.250 122.820 0.024 0.000 2.477 152 A HA 0.452 4.772 4.320 0.000 0.000 0.246 152 A C 1.427 179.026 177.584 0.025 0.000 1.078 152 A CA 0.643 52.691 52.037 0.019 0.000 0.770 152 A CB -1.498 17.511 19.000 0.014 0.000 1.011 152 A HN 0.885 nan 8.150 nan 0.000 0.494 153 G N 1.627 110.443 108.800 0.027 0.000 2.205 153 G HA2 -0.063 3.897 3.960 0.000 0.000 0.261 153 G HA3 -0.063 3.897 3.960 0.000 0.000 0.261 153 G C 1.016 175.952 174.900 0.060 0.000 0.980 153 G CA 0.690 45.812 45.100 0.037 0.000 0.632 153 G HN 1.929 nan 8.290 nan 0.000 0.533 154 G N -0.841 107.996 108.800 0.062 0.000 2.684 154 G HA2 0.478 4.438 3.960 0.000 0.000 0.255 154 G HA3 0.478 4.438 3.960 0.000 0.000 0.255 154 G C -0.310 174.675 174.900 0.142 0.000 1.219 154 G CA 0.409 45.562 45.100 0.090 0.000 0.901 154 G HN 0.803 nan 8.290 nan 0.000 0.548 155 H N -1.318 117.778 119.070 0.043 0.000 2.572 155 H HA 0.680 5.236 4.556 0.000 0.000 0.359 155 H C -0.709 174.664 175.328 0.075 0.000 1.134 155 H CA -0.774 55.305 56.048 0.052 0.000 1.187 155 H CB 1.449 31.241 29.762 0.050 0.000 1.597 155 H HN 0.321 nan 8.280 nan 0.000 0.524 156 I N 4.124 124.410 120.570 -0.473 0.000 2.892 156 I HA 0.485 4.655 4.170 0.000 0.000 0.306 156 I C -1.114 174.862 176.117 -0.236 0.000 1.078 156 I CA -1.104 60.071 61.300 -0.209 0.000 1.032 156 I CB 2.038 39.984 38.000 -0.091 0.000 1.229 156 I HN 0.358 nan 8.210 nan 0.000 0.435 157 V N 3.491 123.451 119.914 0.078 0.000 2.686 157 V HA 0.614 4.734 4.120 0.000 0.000 0.306 157 V C -0.351 175.987 176.094 0.407 0.000 1.065 157 V CA -0.332 62.103 62.300 0.226 0.000 0.894 157 V CB 1.996 33.991 31.823 0.286 0.000 1.004 157 V HN 0.921 nan 8.190 nan 0.000 0.424 158 T N -0.342 114.405 114.554 0.322 0.000 2.754 158 T HA 0.691 5.041 4.350 0.000 0.000 0.296 158 T C -0.075 174.784 174.700 0.265 0.000 1.205 158 T CA -0.205 62.057 62.100 0.270 0.000 1.009 158 T CB 1.886 70.884 68.868 0.216 0.000 1.368 158 T HN 0.805 nan 8.240 nan 0.000 0.509 159 T N -1.738 112.922 114.554 0.175 0.000 2.849 159 T HA 0.459 4.809 4.350 0.000 0.000 0.276 159 T C 1.476 176.219 174.700 0.072 0.000 0.971 159 T CA 0.230 62.413 62.100 0.138 0.000 0.949 159 T CB 0.544 69.473 68.868 0.102 0.000 1.093 159 T HN 0.947 nan 8.240 nan 0.000 0.545 160 T N -2.521 112.056 114.554 0.037 0.000 3.067 160 T HA 0.125 4.475 4.350 0.000 0.000 0.257 160 T C 0.786 175.386 174.700 -0.167 0.000 1.105 160 T CA 0.453 62.509 62.100 -0.072 0.000 1.104 160 T CB -0.364 68.518 68.868 0.022 0.000 0.925 160 T HN 0.584 nan 8.240 nan 0.000 0.498 161 D N 0.581 120.960 120.400 -0.036 0.000 2.328 161 D HA 0.219 4.859 4.640 0.000 0.000 0.221 161 D C 0.512 176.829 176.300 0.029 0.000 1.072 161 D CA -0.277 53.722 54.000 -0.002 0.000 0.850 161 D CB -0.432 40.402 40.800 0.057 0.000 0.922 161 D HN 0.420 nan 8.370 nan 0.000 0.516 162 C N 1.371 120.690 119.300 0.032 0.000 2.608 162 C HA -0.112 4.348 4.460 0.000 0.000 0.407 162 C C 0.633 175.722 174.990 0.166 0.000 1.322 162 C CA -0.385 58.703 59.018 0.117 0.000 1.778 162 C CB -0.650 27.172 27.740 0.138 0.000 2.654 162 C HN 0.366 nan 8.230 nan 0.000 0.622 163 Y N 4.950 125.320 120.300 0.118 0.000 2.717 163 Y HA 0.130 4.680 4.550 0.000 0.000 0.330 163 Y C 1.482 177.434 175.900 0.087 0.000 1.217 163 Y CA 0.918 59.089 58.100 0.119 0.000 1.506 163 Y CB 0.244 38.788 38.460 0.140 0.000 1.268 163 Y HN 0.879 nan 8.280 nan 0.000 0.561 164 R N 3.742 123.988 120.500 -0.422 0.000 2.154 164 R HA -0.298 4.042 4.340 0.000 0.000 0.236 164 R C 1.960 178.095 176.300 -0.275 0.000 1.121 164 R CA 2.795 58.679 56.100 -0.360 0.000 0.915 164 R CB -0.234 29.747 30.300 -0.532 0.000 0.856 164 R HN 0.767 nan 8.270 nan 0.000 0.431 165 K N -0.756 119.384 120.400 -0.433 0.000 2.074 165 K HA -0.123 4.197 4.320 0.000 0.000 0.209 165 K C 2.047 178.706 176.600 0.099 0.000 1.048 165 K CA 2.351 58.585 56.287 -0.089 0.000 0.926 165 K CB -0.373 32.157 32.500 0.050 0.000 0.713 165 K HN 0.357 nan 8.250 nan 0.000 0.444 166 T N -0.180 114.507 114.554 0.220 0.000 2.746 166 T HA -0.165 4.185 4.350 0.000 0.000 0.267 166 T C 1.805 176.615 174.700 0.183 0.000 1.039 166 T CA 1.596 63.829 62.100 0.221 0.000 1.142 166 T CB -0.239 68.807 68.868 0.297 0.000 0.866 166 T HN 0.209 nan 8.240 nan 0.000 0.444 167 R N 0.978 121.555 120.500 0.129 0.000 2.091 167 R HA 0.001 4.341 4.340 0.000 0.000 0.238 167 R C 2.258 178.608 176.300 0.083 0.000 1.136 167 R CA 1.377 57.532 56.100 0.092 0.000 0.959 167 R CB -0.695 29.631 30.300 0.045 0.000 0.856 167 R HN 0.421 nan 8.270 nan 0.000 0.437 168 I N -0.201 120.412 120.570 0.073 0.000 2.226 168 I HA -0.259 3.911 4.170 0.000 0.000 0.245 168 I C 2.031 178.203 176.117 0.092 0.000 1.100 168 I CA 1.288 62.627 61.300 0.064 0.000 1.374 168 I CB -0.352 37.674 38.000 0.044 0.000 1.057 168 I HN 0.196 nan 8.210 nan 0.000 0.413 169 F N 1.740 121.687 119.950 -0.007 0.000 2.134 169 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 169 F C 2.224 178.011 175.800 -0.022 0.000 1.097 169 F CA 1.648 59.639 58.000 -0.015 0.000 1.264 169 F CB -0.143 38.843 39.000 -0.023 0.000 1.001 169 F HN -0.097 nan 8.300 nan 0.000 0.479 170 I N -0.211 120.378 120.570 0.031 0.000 2.500 170 I HA -0.165 4.005 4.170 0.000 0.000 0.252 170 I C 1.783 177.845 176.117 -0.092 0.000 1.142 170 I CA 1.183 62.442 61.300 -0.069 0.000 1.451 170 I CB -0.515 37.508 38.000 0.038 0.000 1.093 170 I HN 0.168 nan 8.210 nan 0.000 0.430 171 E N 0.054 120.229 120.200 -0.041 0.000 2.474 171 E HA -0.051 4.299 4.350 0.000 0.000 0.194 171 E C 1.686 178.258 176.600 -0.048 0.000 1.041 171 E CA 1.122 57.507 56.400 -0.025 0.000 0.874 171 E CB 0.329 30.041 29.700 0.020 0.000 0.914 171 E HN 0.558 nan 8.360 nan 0.000 0.498 172 T N -2.790 111.710 114.554 -0.090 0.000 2.980 172 T HA 0.142 4.492 4.350 0.000 0.000 0.252 172 T C 1.547 176.161 174.700 -0.144 0.000 0.962 172 T CA -0.258 61.792 62.100 -0.085 0.000 0.932 172 T CB 0.239 69.082 68.868 -0.042 0.000 1.188 172 T HN -0.095 nan 8.240 nan 0.000 0.500 173 I N 1.308 121.707 120.570 -0.285 0.000 2.899 173 I HA 0.331 4.501 4.170 0.000 0.000 0.257 173 I C 2.444 178.335 176.117 -0.377 0.000 1.115 173 I CA 0.329 61.407 61.300 -0.370 0.000 1.451 173 I CB -1.257 36.365 38.000 -0.631 0.000 1.251 173 I HN 0.189 nan 8.210 nan 0.000 0.456 174 L N 2.020 122.937 121.223 -0.509 0.000 2.081 174 L HA -0.158 4.182 4.340 0.000 0.000 0.212 174 L C -0.199 176.576 176.870 -0.158 0.000 1.080 174 L CA 1.739 56.391 54.840 -0.314 0.000 0.754 174 L CB -2.205 39.692 42.059 -0.270 0.000 0.893 174 L HN 0.192 nan 8.230 nan 0.000 0.433 175 P HA -0.208 nan 4.420 nan 0.000 0.217 175 P C 1.180 178.448 177.300 -0.054 0.000 1.148 175 P CA 1.484 64.544 63.100 -0.067 0.000 0.828 175 P CB -0.109 31.558 31.700 -0.054 0.000 0.783 176 K N -0.580 119.776 120.400 -0.072 0.000 2.211 176 K HA -0.038 4.282 4.320 0.000 0.000 0.204 176 K C 1.828 178.406 176.600 -0.037 0.000 1.047 176 K CA 1.135 57.392 56.287 -0.050 0.000 0.935 176 K CB -0.306 32.160 32.500 -0.057 0.000 0.728 176 K HN 0.279 nan 8.250 nan 0.000 0.452 177 M N -0.492 119.081 119.600 -0.045 0.000 2.453 177 M HA 0.167 4.647 4.480 0.000 0.000 0.239 177 M C 0.753 177.046 176.300 -0.012 0.000 1.151 177 M CA 0.354 55.639 55.300 -0.025 0.000 0.989 177 M CB 0.722 33.306 32.600 -0.027 0.000 1.548 177 M HN 0.318 nan 8.290 nan 0.000 0.479 178 G N 2.231 111.024 108.800 -0.012 0.000 2.155 178 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 178 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 178 G C 0.054 174.964 174.900 0.017 0.000 0.983 178 G CA -0.060 45.043 45.100 0.004 0.000 0.676 178 G HN 0.512 nan 8.290 nan 0.000 0.528 179 I N 1.898 122.469 120.570 0.001 0.000 2.379 179 I HA 0.390 4.560 4.170 0.000 0.000 0.290 179 I C 1.071 177.200 176.117 0.020 0.000 1.063 179 I CA 0.444 61.751 61.300 0.012 0.000 1.351 179 I CB 1.276 39.265 38.000 -0.018 0.000 1.410 179 I HN 0.183 nan 8.210 nan 0.000 0.505 180 T N 5.223 119.831 114.554 0.089 0.000 2.928 180 T HA 0.830 5.180 4.350 0.000 0.000 0.284 180 T C -0.390 174.315 174.700 0.008 0.000 1.008 180 T CA -0.507 61.674 62.100 0.135 0.000 1.057 180 T CB 1.256 70.276 68.868 0.253 0.000 1.018 180 T HN 0.656 nan 8.240 nan 0.000 0.493 181 A N 2.300 125.102 122.820 -0.030 0.000 2.469 181 A HA 0.746 5.066 4.320 0.000 0.000 0.299 181 A C -0.286 177.291 177.584 -0.012 0.000 1.098 181 A CA -0.796 51.103 52.037 -0.230 0.000 0.737 181 A CB 1.852 20.798 19.000 -0.090 0.000 1.312 181 A HN 0.799 nan 8.150 nan 0.000 0.414 182 T N 1.248 115.777 114.554 -0.042 0.000 2.815 182 T HA 0.495 4.845 4.350 0.000 0.000 0.289 182 T C -0.846 173.929 174.700 0.126 0.000 1.000 182 T CA -0.193 62.002 62.100 0.159 0.000 0.958 182 T CB 0.962 70.019 68.868 0.316 0.000 0.944 182 T HN 0.481 nan 8.240 nan 0.000 0.442 183 V N 6.382 126.372 119.914 0.127 0.000 2.383 183 V HA 0.569 4.689 4.120 0.000 0.000 0.275 183 V C 0.268 176.439 176.094 0.128 0.000 1.036 183 V CA -0.669 61.710 62.300 0.131 0.000 0.889 183 V CB 0.450 32.351 31.823 0.130 0.000 0.985 183 V HN 0.804 nan 8.190 nan 0.000 0.459 184 I N 0.720 121.369 120.570 0.133 0.000 2.957 184 I HA 0.663 4.833 4.170 0.000 0.000 0.310 184 I C -0.262 175.918 176.117 0.106 0.000 1.063 184 I CA -0.819 60.545 61.300 0.106 0.000 1.033 184 I CB 2.024 40.071 38.000 0.077 0.000 1.230 184 I HN 0.484 nan 8.210 nan 0.000 0.447 185 D N 3.505 123.954 120.400 0.082 0.000 2.382 185 D HA 0.203 4.843 4.640 0.000 0.000 0.245 185 D C -1.824 174.521 176.300 0.075 0.000 1.120 185 D CA -1.488 52.556 54.000 0.073 0.000 0.890 185 D CB 1.978 42.809 40.800 0.052 0.000 1.201 185 D HN 0.340 nan 8.370 nan 0.000 0.433 186 P HA -0.152 nan 4.420 nan 0.000 0.217 186 P C 0.647 177.989 177.300 0.070 0.000 1.151 186 P CA 1.659 64.811 63.100 0.087 0.000 0.849 186 P CB 0.207 31.947 31.700 0.066 0.000 0.787 187 A N -1.030 121.818 122.820 0.046 0.000 1.943 187 A HA -0.047 4.273 4.320 0.000 0.000 0.213 187 A C 1.304 178.905 177.584 0.028 0.000 1.181 187 A CA 0.386 52.446 52.037 0.038 0.000 0.653 187 A CB -1.144 17.876 19.000 0.033 0.000 0.833 187 A HN 0.052 nan 8.150 nan 0.000 0.451 188 D N 1.014 121.428 120.400 0.024 0.000 2.422 188 D HA 0.082 4.722 4.640 0.000 0.000 0.283 188 D C 1.055 177.349 176.300 -0.011 0.000 1.428 188 D CA 0.250 54.256 54.000 0.011 0.000 1.117 188 D CB 0.363 41.173 40.800 0.017 0.000 1.120 188 D HN 0.068 nan 8.370 nan 0.000 0.543 189 V N 3.639 123.543 119.914 -0.016 0.000 2.591 189 V HA -0.046 4.074 4.120 0.000 0.000 0.249 189 V C 2.484 178.549 176.094 -0.048 0.000 1.053 189 V CA 1.556 63.830 62.300 -0.044 0.000 1.068 189 V CB -0.345 31.462 31.823 -0.027 0.000 0.689 189 V HN 0.611 nan 8.190 nan 0.000 0.462 190 G N 0.251 109.035 108.800 -0.026 0.000 2.421 190 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 190 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 190 G C 1.787 176.672 174.900 -0.026 0.000 1.171 190 G CA 1.042 46.129 45.100 -0.022 0.000 0.775 190 G HN 0.577 nan 8.290 nan 0.000 0.543 191 A N 0.423 123.232 122.820 -0.020 0.000 1.940 191 A HA -0.005 4.315 4.320 0.000 0.000 0.219 191 A C 2.376 179.940 177.584 -0.034 0.000 1.176 191 A CA 1.792 53.822 52.037 -0.012 0.000 0.631 191 A CB -0.443 18.561 19.000 0.006 0.000 0.814 191 A HN 0.482 nan 8.150 nan 0.000 0.446 192 L N -0.172 121.003 121.223 -0.081 0.000 2.017 192 L HA -0.137 4.203 4.340 0.000 0.000 0.208 192 L C 2.313 179.117 176.870 -0.109 0.000 1.073 192 L CA 2.687 57.435 54.840 -0.154 0.000 0.745 192 L CB -0.560 41.325 42.059 -0.290 0.000 0.894 192 L HN 0.578 nan 8.230 nan 0.000 0.432 193 E N -0.836 119.315 120.200 -0.083 0.000 2.110 193 E HA -0.266 4.084 4.350 0.000 0.000 0.193 193 E C 2.170 178.751 176.600 -0.031 0.000 0.988 193 E CA 1.445 57.812 56.400 -0.054 0.000 0.804 193 E CB -0.187 29.488 29.700 -0.041 0.000 0.745 193 E HN 0.460 nan 8.360 nan 0.000 0.458 194 L N 0.859 122.068 121.223 -0.024 0.000 1.976 194 L HA -0.097 4.243 4.340 0.000 0.000 0.209 194 L C 2.319 179.186 176.870 -0.005 0.000 1.071 194 L CA 2.337 57.171 54.840 -0.011 0.000 0.746 194 L CB -0.904 41.152 42.059 -0.005 0.000 0.890 194 L HN 0.140 nan 8.230 nan 0.000 0.432 195 A N -0.723 122.100 122.820 0.004 0.000 1.986 195 A HA -0.191 4.129 4.320 0.000 0.000 0.220 195 A C 2.151 179.752 177.584 0.029 0.000 1.171 195 A CA 1.784 53.839 52.037 0.030 0.000 0.640 195 A CB -0.922 18.121 19.000 0.072 0.000 0.811 195 A HN 0.457 nan 8.150 nan 0.000 0.451 196 L N 0.023 121.251 121.223 0.008 0.000 2.265 196 L HA -0.094 4.246 4.340 0.000 0.000 0.215 196 L C 1.846 178.723 176.870 0.012 0.000 1.117 196 L CA 1.510 56.357 54.840 0.012 0.000 0.782 196 L CB -1.227 40.823 42.059 -0.015 0.000 0.914 196 L HN 0.451 nan 8.230 nan 0.000 0.441 197 N N -1.403 117.297 118.700 0.001 0.000 2.436 197 N HA -0.036 4.704 4.740 0.000 0.000 0.178 197 N C 1.564 177.069 175.510 -0.008 0.000 1.026 197 N CA 0.298 53.347 53.050 -0.002 0.000 0.880 197 N CB 0.345 38.830 38.487 -0.004 0.000 1.061 197 N HN 0.454 nan 8.380 nan 0.000 0.434 198 Q N 1.199 120.990 119.800 -0.016 0.000 1.856 198 Q HA -0.069 4.271 4.340 0.000 0.000 0.228 198 Q C 0.230 176.199 176.000 -0.051 0.000 0.987 198 Q CA 1.179 56.963 55.803 -0.031 0.000 0.873 198 Q CB -0.262 28.454 28.738 -0.037 0.000 0.928 198 Q HN 0.113 nan 8.270 nan 0.000 0.425 199 K N 1.106 121.451 120.400 -0.091 0.000 2.098 199 K HA 0.189 4.509 4.320 0.000 0.000 0.244 199 K C -0.203 176.369 176.600 -0.045 0.000 1.014 199 K CA -0.377 55.826 56.287 -0.140 0.000 0.917 199 K CB 0.624 32.875 32.500 -0.415 0.000 1.072 199 K HN -0.080 nan 8.250 nan 0.000 0.477 200 K N 2.085 122.476 120.400 -0.015 0.000 2.206 200 K HA 0.127 4.447 4.320 0.000 0.000 0.268 200 K C -0.910 175.760 176.600 0.116 0.000 1.111 200 K CA -0.307 56.008 56.287 0.046 0.000 0.955 200 K CB 0.177 32.700 32.500 0.039 0.000 1.406 200 K HN 0.355 nan 8.250 nan 0.000 0.427 201 V N 4.440 124.443 119.914 0.148 0.000 2.599 201 V HA -0.083 4.037 4.120 0.000 0.000 0.300 201 V C 1.230 177.416 176.094 0.153 0.000 1.034 201 V CA 0.388 62.811 62.300 0.205 0.000 1.115 201 V CB 0.661 32.593 31.823 0.183 0.000 0.934 201 V HN 0.785 nan 8.190 nan 0.000 0.485 202 N N 2.822 121.610 118.700 0.148 0.000 2.336 202 N HA 0.312 5.052 4.740 0.000 0.000 0.177 202 N C -0.031 175.554 175.510 0.126 0.000 1.018 202 N CA 0.305 53.425 53.050 0.117 0.000 0.878 202 N CB 0.412 38.957 38.487 0.096 0.000 0.997 202 N HN 0.660 nan 8.380 nan 0.000 0.433 203 L N -1.130 120.179 121.223 0.144 0.000 2.592 203 L HA 0.413 4.753 4.340 0.000 0.000 0.258 203 L C -2.033 174.985 176.870 0.247 0.000 0.926 203 L CA -0.891 54.055 54.840 0.177 0.000 0.885 203 L CB 1.236 43.376 42.059 0.136 0.000 1.380 203 L HN -0.157 nan 8.230 nan 0.000 0.415 204 F N 5.259 125.273 119.950 0.106 0.000 2.385 204 F HA 0.624 5.151 4.527 0.000 0.000 0.360 204 F C -1.491 174.402 175.800 0.154 0.000 1.122 204 F CA -1.110 56.951 58.000 0.102 0.000 1.090 204 F CB 1.179 40.210 39.000 0.052 0.000 1.150 204 F HN 0.424 nan 8.300 nan 0.000 0.472 205 F N 5.845 125.508 119.950 -0.479 0.000 2.495 205 F HA 0.684 5.211 4.527 0.000 0.000 0.327 205 F C -0.632 174.780 175.800 -0.647 0.000 1.103 205 F CA -0.082 57.631 58.000 -0.479 0.000 0.949 205 F CB 1.670 40.563 39.000 -0.179 0.000 1.142 205 F HN 0.630 nan 8.300 nan 0.000 0.457 206 T N 4.480 118.198 114.554 -1.394 0.000 2.770 206 T HA 0.312 4.662 4.350 0.000 0.000 0.323 206 T C -1.874 172.339 174.700 -0.811 0.000 1.683 206 T CA -0.790 60.720 62.100 -0.984 0.000 1.024 206 T CB 1.296 69.764 68.868 -0.666 0.000 1.557 206 T HN 0.809 nan 8.240 nan 0.000 0.494 207 E N 0.869 120.795 120.200 -0.456 0.000 2.235 207 E HA 0.707 5.057 4.350 0.000 0.000 0.265 207 E C -1.062 175.459 176.600 -0.131 0.000 0.940 207 E CA -0.996 55.249 56.400 -0.257 0.000 0.819 207 E CB 1.967 31.611 29.700 -0.093 0.000 1.206 207 E HN 0.522 nan 8.360 nan 0.000 0.409 208 S N 1.901 117.558 115.700 -0.071 0.000 2.599 208 S HA 0.332 4.802 4.470 0.000 0.000 0.269 208 S C -2.884 171.719 174.600 0.006 0.000 1.135 208 S CA -1.017 57.162 58.200 -0.035 0.000 1.027 208 S CB 1.130 64.305 63.200 -0.041 0.000 1.129 208 S HN 0.325 nan 8.310 nan 0.000 0.458 209 P HA 0.228 nan 4.420 nan 0.000 0.270 209 P C -0.110 177.119 177.300 -0.117 0.000 1.227 209 P CA -0.026 63.030 63.100 -0.073 0.000 0.788 209 P CB 0.466 32.074 31.700 -0.155 0.000 0.926 210 T N 0.512 114.962 114.554 -0.173 0.000 2.927 210 T HA 0.354 4.704 4.350 0.000 0.000 0.281 210 T C -0.233 174.253 174.700 -0.357 0.000 0.998 210 T CA -0.367 61.648 62.100 -0.141 0.000 1.019 210 T CB 0.113 68.961 68.868 -0.033 0.000 1.061 210 T HN 0.349 nan 8.240 nan 0.000 0.518 211 N N 1.208 119.820 118.700 -0.147 0.000 2.372 211 N HA 0.491 5.231 4.740 0.000 0.000 0.291 211 N C -2.155 173.257 175.510 -0.164 0.000 1.024 211 N CA -1.960 50.995 53.050 -0.157 0.000 0.873 211 N CB 1.923 40.594 38.487 0.308 0.000 1.206 211 N HN 0.193 nan 8.380 nan 0.000 0.486 212 P HA 0.224 nan 4.420 nan 0.000 0.275 212 P C -0.212 176.711 177.300 -0.628 0.000 1.310 212 P CA 0.098 62.889 63.100 -0.515 0.000 0.904 212 P CB 0.084 31.470 31.700 -0.523 0.000 1.381 213 F N 0.292 120.074 119.950 -0.280 0.000 2.773 213 F HA 0.266 4.793 4.527 0.000 0.000 0.304 213 F C 1.234 176.995 175.800 -0.065 0.000 1.129 213 F CA -0.316 57.489 58.000 -0.325 0.000 1.378 213 F CB -0.877 37.881 39.000 -0.404 0.000 1.095 213 F HN -0.301 nan 8.300 nan 0.000 0.565 214 L N 0.165 121.338 121.223 -0.084 0.000 3.742 214 L HA -0.305 4.035 4.340 0.000 0.000 0.431 214 L C 0.394 177.328 176.870 0.106 0.000 1.220 214 L CA 0.079 54.845 54.840 -0.122 0.000 0.863 214 L CB -1.481 40.507 42.059 -0.119 0.000 1.751 214 L HN 0.108 nan 8.230 nan 0.000 0.922 215 R N -0.202 120.376 120.500 0.129 0.000 2.543 215 R HA 0.403 4.743 4.340 0.000 0.000 0.277 215 R C 0.045 176.405 176.300 0.101 0.000 1.074 215 R CA -0.128 56.079 56.100 0.178 0.000 1.076 215 R CB 0.837 31.196 30.300 0.098 0.000 0.993 215 R HN 0.258 nan 8.270 nan 0.000 0.459 216 C N 1.659 121.036 119.300 0.128 0.000 2.435 216 C HA 0.598 5.058 4.460 0.000 0.000 0.333 216 C C 0.175 175.184 174.990 0.031 0.000 1.202 216 C CA -0.788 58.258 59.018 0.046 0.000 1.830 216 C CB 1.799 29.551 27.740 0.019 0.000 2.326 216 C HN 0.451 nan 8.230 nan 0.000 0.507 217 V N 1.819 121.746 119.914 0.021 0.000 2.495 217 V HA 0.265 4.385 4.120 0.000 0.000 0.298 217 V C -0.062 176.046 176.094 0.024 0.000 1.031 217 V CA -0.153 62.172 62.300 0.042 0.000 0.871 217 V CB 1.750 33.627 31.823 0.090 0.000 0.988 217 V HN 0.895 nan 8.190 nan 0.000 0.432 218 D N 4.082 124.493 120.400 0.019 0.000 2.429 218 D HA 0.081 4.721 4.640 0.000 0.000 0.253 218 D C 1.190 177.503 176.300 0.021 0.000 1.294 218 D CA 0.357 54.362 54.000 0.008 0.000 1.063 218 D CB 0.356 41.162 40.800 0.010 0.000 1.096 218 D HN 0.491 nan 8.370 nan 0.000 0.516 219 I N 2.102 122.683 120.570 0.019 0.000 2.113 219 I HA -0.299 3.871 4.170 0.000 0.000 0.242 219 I C 2.414 178.537 176.117 0.010 0.000 1.064 219 I CA 1.153 62.467 61.300 0.023 0.000 1.320 219 I CB -0.135 37.871 38.000 0.010 0.000 1.028 219 I HN 0.443 nan 8.210 nan 0.000 0.406 220 E N 0.622 120.826 120.200 0.006 0.000 2.049 220 E HA -0.299 4.051 4.350 0.000 0.000 0.198 220 E C 2.182 178.778 176.600 -0.007 0.000 1.007 220 E CA 1.902 58.305 56.400 0.004 0.000 0.809 220 E CB -0.129 29.576 29.700 0.009 0.000 0.749 220 E HN 0.307 nan 8.360 nan 0.000 0.450 221 L N 0.492 121.713 121.223 -0.004 0.000 1.961 221 L HA -0.164 4.176 4.340 0.000 0.000 0.210 221 L C 2.449 179.297 176.870 -0.037 0.000 1.072 221 L CA 1.487 56.319 54.840 -0.013 0.000 0.749 221 L CB -0.918 41.138 42.059 -0.004 0.000 0.889 221 L HN 0.013 nan 8.230 nan 0.000 0.432 222 V N -0.258 119.637 119.914 -0.032 0.000 2.313 222 V HA -0.393 3.727 4.120 0.000 0.000 0.253 222 V C 2.660 178.699 176.094 -0.091 0.000 1.070 222 V CA 2.173 64.439 62.300 -0.057 0.000 1.057 222 V CB -0.767 31.081 31.823 0.043 0.000 0.653 222 V HN 0.623 nan 8.190 nan 0.000 0.450 223 S N -1.262 114.375 115.700 -0.105 0.000 2.368 223 S HA -0.251 4.219 4.470 0.000 0.000 0.225 223 S C 1.972 176.353 174.600 -0.365 0.000 1.030 223 S CA 1.802 59.821 58.200 -0.302 0.000 0.999 223 S CB -0.285 62.777 63.200 -0.229 0.000 0.844 223 S HN 0.570 nan 8.310 nan 0.000 0.459 224 K N 1.021 121.336 120.400 -0.141 0.000 2.009 224 K HA -0.043 4.277 4.320 0.000 0.000 0.210 224 K C 1.975 178.552 176.600 -0.038 0.000 1.049 224 K CA 1.193 57.451 56.287 -0.048 0.000 0.929 224 K CB -0.316 32.176 32.500 -0.012 0.000 0.714 224 K HN 0.272 nan 8.250 nan 0.000 0.440 225 L N 0.136 121.322 121.223 -0.061 0.000 2.017 225 L HA -0.286 4.054 4.340 0.000 0.000 0.208 225 L C 2.670 179.516 176.870 -0.040 0.000 1.073 225 L CA 1.190 56.000 54.840 -0.050 0.000 0.745 225 L CB -0.798 41.214 42.059 -0.078 0.000 0.894 225 L HN 0.369 nan 8.230 nan 0.000 0.432 226 C N -0.626 118.627 119.300 -0.078 0.000 2.442 226 C HA -0.191 4.269 4.460 0.000 0.000 0.279 226 C C 2.657 177.700 174.990 0.088 0.000 1.237 226 C CA 0.821 59.827 59.018 -0.021 0.000 1.722 226 C CB -1.307 26.413 27.740 -0.033 0.000 2.056 226 C HN 0.512 nan 8.230 nan 0.000 0.469 227 H N -0.168 118.928 119.070 0.043 0.000 2.457 227 H HA -0.170 4.386 4.556 0.000 0.000 0.297 227 H C 2.267 177.613 175.328 0.029 0.000 1.092 227 H CA 1.229 57.301 56.048 0.040 0.000 1.309 227 H CB -0.090 29.694 29.762 0.037 0.000 1.382 227 H HN 0.607 nan 8.280 nan 0.000 0.535 228 E N 0.736 121.019 120.200 0.138 0.000 2.153 228 E HA -0.129 4.221 4.350 0.000 0.000 0.194 228 E C 1.068 177.706 176.600 0.064 0.000 0.988 228 E CA 0.798 57.245 56.400 0.079 0.000 0.811 228 E CB 0.316 30.043 29.700 0.045 0.000 0.746 228 E HN 0.300 nan 8.360 nan 0.000 0.466 229 K N -1.042 119.398 120.400 0.067 0.000 2.440 229 K HA 0.146 4.466 4.320 0.000 0.000 0.206 229 K C 0.746 177.388 176.600 0.071 0.000 1.025 229 K CA 0.611 56.932 56.287 0.056 0.000 1.135 229 K CB 1.390 33.915 32.500 0.042 0.000 0.856 229 K HN 0.246 nan 8.250 nan 0.000 0.502 230 G N 1.400 110.255 108.800 0.092 0.000 2.179 230 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 230 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 230 G C 0.416 175.386 174.900 0.117 0.000 0.977 230 G CA 0.358 45.512 45.100 0.090 0.000 0.641 230 G HN 0.529 nan 8.290 nan 0.000 0.533 231 A N -0.209 122.696 122.820 0.142 0.000 2.366 231 A HA 0.745 5.065 4.320 0.000 0.000 0.249 231 A C 0.538 178.257 177.584 0.224 0.000 1.084 231 A CA 0.011 52.145 52.037 0.161 0.000 0.794 231 A CB 0.531 19.620 19.000 0.147 0.000 1.034 231 A HN 0.787 nan 8.150 nan 0.000 0.491 232 L N 1.050 122.397 121.223 0.206 0.000 2.344 232 L HA 0.535 4.875 4.340 0.000 0.000 0.272 232 L C -0.852 176.156 176.870 0.231 0.000 1.035 232 L CA -0.773 54.201 54.840 0.224 0.000 0.807 232 L CB 1.876 44.029 42.059 0.157 0.000 1.237 232 L HN 0.438 nan 8.230 nan 0.000 0.442 233 V N 1.581 121.630 119.914 0.225 0.000 2.448 233 V HA 0.321 4.441 4.120 0.000 0.000 0.295 233 V C -0.624 175.531 176.094 0.101 0.000 1.025 233 V CA -0.594 61.806 62.300 0.166 0.000 0.859 233 V CB 1.785 33.678 31.823 0.117 0.000 0.988 233 V HN 0.840 nan 8.190 nan 0.000 0.431 234 C N 7.475 126.791 119.300 0.027 0.000 2.381 234 C HA 0.692 5.152 4.460 0.000 0.000 0.328 234 C C -0.785 174.094 174.990 -0.184 0.000 1.190 234 C CA -0.450 58.582 59.018 0.023 0.000 1.369 234 C CB -0.112 27.754 27.740 0.210 0.000 2.029 234 C HN 0.730 nan 8.230 nan 0.000 0.448 235 I N 4.862 125.333 120.570 -0.165 0.000 2.412 235 I HA 0.352 4.522 4.170 0.000 0.000 0.296 235 I C -0.091 175.871 176.117 -0.259 0.000 0.987 235 I CA 0.064 61.206 61.300 -0.265 0.000 1.180 235 I CB 1.677 39.583 38.000 -0.156 0.000 1.340 235 I HN 0.660 nan 8.210 nan 0.000 0.455 236 D N 4.623 124.817 120.400 -0.342 0.000 2.485 236 D HA 0.312 4.952 4.640 0.000 0.000 0.221 236 D C 0.932 177.090 176.300 -0.235 0.000 1.112 236 D CA -0.281 53.562 54.000 -0.262 0.000 0.911 236 D CB 0.898 41.565 40.800 -0.221 0.000 1.019 236 D HN 0.725 nan 8.370 nan 0.000 0.516 237 G N 2.504 111.066 108.800 -0.397 0.000 3.424 237 G HA2 -0.057 3.903 3.960 0.000 0.000 0.263 237 G HA3 -0.057 3.903 3.960 0.000 0.000 0.263 237 G C 1.302 176.053 174.900 -0.248 0.000 1.310 237 G CA -0.061 44.851 45.100 -0.314 0.000 1.089 237 G HN 0.441 nan 8.290 nan 0.000 0.534 238 T N 0.989 115.459 114.554 -0.139 0.000 2.597 238 T HA -0.225 4.125 4.350 0.000 0.000 0.267 238 T C 1.887 176.767 174.700 0.301 0.000 1.053 238 T CA 1.311 63.468 62.100 0.095 0.000 1.165 238 T CB -0.328 68.548 68.868 0.014 0.000 0.863 238 T HN 0.327 nan 8.240 nan 0.000 0.427 239 F N 1.275 121.398 119.950 0.288 0.000 2.216 239 F HA 0.038 4.565 4.527 0.000 0.000 0.300 239 F C 2.530 178.414 175.800 0.140 0.000 1.085 239 F CA 0.775 58.973 58.000 0.330 0.000 1.326 239 F CB -0.591 38.493 39.000 0.140 0.000 1.027 239 F HN 0.151 nan 8.300 nan 0.000 0.497 240 A N -1.264 121.699 122.820 0.239 0.000 1.854 240 A HA 0.094 4.414 4.320 0.000 0.000 0.214 240 A C 0.908 178.496 177.584 0.006 0.000 1.192 240 A CA 1.498 53.584 52.037 0.083 0.000 0.611 240 A CB -0.660 18.378 19.000 0.063 0.000 0.832 240 A HN 0.252 nan 8.150 nan 0.000 0.442 241 T N -1.505 113.138 114.554 0.149 0.000 0.541 241 T HA -0.066 4.284 4.350 0.000 0.000 0.774 241 T C -2.553 172.211 174.700 0.106 0.000 0.992 241 T CA 0.185 62.352 62.100 0.112 0.000 4.077 241 T CB -0.398 68.379 68.868 -0.151 0.000 2.303 241 T HN 0.250 nan 8.240 nan 0.000 0.398 242 P HA 0.069 nan 4.420 nan 0.000 0.236 242 P C 1.271 178.553 177.300 -0.031 0.000 1.172 242 P CA 0.719 63.814 63.100 -0.008 0.000 0.759 242 P CB 0.081 31.708 31.700 -0.121 0.000 0.843 243 L N -1.054 120.141 121.223 -0.046 0.000 2.316 243 L HA 0.127 4.467 4.340 0.000 0.000 0.207 243 L C 1.954 178.783 176.870 -0.069 0.000 1.070 243 L CA 0.641 55.447 54.840 -0.056 0.000 0.820 243 L CB -0.528 41.498 42.059 -0.055 0.000 0.992 243 L HN -0.080 nan 8.230 nan 0.000 0.466 244 N N 0.395 119.046 118.700 -0.082 0.000 2.446 244 N HA -0.035 4.705 4.740 0.000 0.000 0.179 244 N C 0.213 175.670 175.510 -0.088 0.000 1.054 244 N CA 0.343 53.325 53.050 -0.113 0.000 0.905 244 N CB 0.382 38.787 38.487 -0.137 0.000 0.973 244 N HN 0.487 nan 8.380 nan 0.000 0.448 245 Q N -1.054 118.721 119.800 -0.042 0.000 2.545 245 Q HA 0.212 4.552 4.340 0.000 0.000 0.273 245 Q C -1.770 174.233 176.000 0.004 0.000 0.975 245 Q CA -0.833 54.955 55.803 -0.024 0.000 0.876 245 Q CB 1.085 29.812 28.738 -0.019 0.000 1.472 245 Q HN -0.257 nan 8.270 nan 0.000 0.389 246 K N 1.847 122.249 120.400 0.003 0.000 2.602 246 K HA 0.371 4.691 4.320 0.000 0.000 0.201 246 K C 0.529 177.142 176.600 0.021 0.000 1.070 246 K CA 0.306 56.602 56.287 0.016 0.000 1.026 246 K CB 1.261 33.765 32.500 0.006 0.000 1.534 246 K HN 0.728 nan 8.250 nan 0.000 0.560 247 A N 2.126 124.961 122.820 0.025 0.000 1.971 247 A HA -0.202 4.118 4.320 0.000 0.000 0.222 247 A C 1.994 179.596 177.584 0.030 0.000 1.182 247 A CA 1.449 53.497 52.037 0.018 0.000 0.649 247 A CB -0.427 18.574 19.000 0.003 0.000 0.818 247 A HN 0.576 nan 8.150 nan 0.000 0.458 248 L N -1.305 119.941 121.223 0.039 0.000 2.046 248 L HA -0.227 4.113 4.340 0.000 0.000 0.208 248 L C 3.062 179.957 176.870 0.043 0.000 1.077 248 L CA 1.317 56.184 54.840 0.045 0.000 0.747 248 L CB -0.558 41.527 42.059 0.042 0.000 0.896 248 L HN 0.493 nan 8.230 nan 0.000 0.432 249 A N -0.536 122.303 122.820 0.032 0.000 2.066 249 A HA -0.065 4.255 4.320 0.000 0.000 0.218 249 A C 2.090 179.692 177.584 0.030 0.000 1.157 249 A CA 0.830 52.884 52.037 0.028 0.000 0.670 249 A CB -0.378 18.632 19.000 0.017 0.000 0.804 249 A HN 0.399 nan 8.150 nan 0.000 0.453 250 L N -1.879 119.361 121.223 0.029 0.000 2.478 250 L HA 0.138 4.478 4.340 0.000 0.000 0.223 250 L C 1.797 178.690 176.870 0.038 0.000 1.140 250 L CA 0.830 55.685 54.840 0.026 0.000 0.842 250 L CB -0.103 41.966 42.059 0.016 0.000 0.953 250 L HN 0.594 nan 8.230 nan 0.000 0.452 251 G N -0.856 107.980 108.800 0.060 0.000 2.421 251 G HA2 -0.154 3.806 3.960 0.000 0.000 0.188 251 G HA3 -0.154 3.806 3.960 0.000 0.000 0.188 251 G C 0.445 175.430 174.900 0.142 0.000 1.001 251 G CA -0.182 44.979 45.100 0.101 0.000 0.693 251 G HN 0.371 nan 8.290 nan 0.000 0.479 252 A N 0.707 123.578 122.820 0.086 0.000 2.520 252 A HA 0.482 4.802 4.320 0.000 0.000 0.235 252 A C 1.177 178.843 177.584 0.137 0.000 1.065 252 A CA 1.124 53.217 52.037 0.094 0.000 0.764 252 A CB 0.233 19.259 19.000 0.044 0.000 1.002 252 A HN 0.234 nan 8.150 nan 0.000 0.502 253 D N 0.335 120.835 120.400 0.166 0.000 2.162 253 D HA 0.117 4.757 4.640 0.000 0.000 0.205 253 D C 0.113 176.464 176.300 0.086 0.000 0.964 253 D CA 1.252 55.334 54.000 0.137 0.000 0.847 253 D CB 0.060 40.955 40.800 0.159 0.000 0.988 253 D HN 0.471 nan 8.370 nan 0.000 0.480 254 L N 0.370 121.640 121.223 0.080 0.000 2.401 254 L HA 0.477 4.817 4.340 0.000 0.000 0.266 254 L C -0.844 176.053 176.870 0.045 0.000 0.991 254 L CA -0.851 54.026 54.840 0.062 0.000 0.818 254 L CB 3.392 45.491 42.059 0.067 0.000 1.321 254 L HN -0.310 nan 8.230 nan 0.000 0.413 255 V N 4.299 124.240 119.914 0.045 0.000 2.525 255 V HA 0.687 4.807 4.120 0.000 0.000 0.299 255 V C -1.137 174.988 176.094 0.052 0.000 1.034 255 V CA -0.450 61.863 62.300 0.022 0.000 0.863 255 V CB 1.921 33.775 31.823 0.052 0.000 0.999 255 V HN 0.616 nan 8.190 nan 0.000 0.423 256 L N 5.197 126.412 121.223 -0.013 0.000 2.341 256 L HA 0.819 5.159 4.340 0.000 0.000 0.267 256 L C -0.440 176.372 176.870 -0.097 0.000 1.009 256 L CA -0.004 54.855 54.840 0.031 0.000 0.819 256 L CB 2.157 44.246 42.059 0.051 0.000 1.323 256 L HN 0.690 nan 8.230 nan 0.000 0.425 257 H N 0.293 119.357 119.070 -0.010 0.000 2.949 257 H HA 0.538 5.094 4.556 -0.000 0.000 0.310 257 H C -1.049 174.245 175.328 -0.056 0.000 1.405 257 H CA -0.886 55.151 56.048 -0.018 0.000 1.253 257 H CB 2.173 31.931 29.762 -0.008 0.000 1.932 257 H HN 0.672 nan 8.280 nan 0.000 0.602 258 S N 0.115 115.858 115.700 0.073 0.000 2.539 258 S HA 0.373 4.843 4.470 0.000 0.000 0.235 258 S C 0.821 175.382 174.600 -0.065 0.000 1.326 258 S CA -0.062 58.101 58.200 -0.061 0.000 1.183 258 S CB 0.191 63.285 63.200 -0.178 0.000 1.073 258 S HN 0.719 nan 8.310 nan 0.000 0.480 259 A N 3.260 126.050 122.820 -0.049 0.000 2.093 259 A HA -0.083 4.237 4.320 0.000 0.000 0.222 259 A C 2.035 179.557 177.584 -0.103 0.000 1.162 259 A CA 2.403 54.404 52.037 -0.061 0.000 0.655 259 A CB -1.182 17.780 19.000 -0.062 0.000 0.805 259 A HN 0.744 nan 8.150 nan 0.000 0.461 260 T N -0.070 114.395 114.554 -0.148 0.000 2.822 260 T HA -0.145 4.205 4.350 0.000 0.000 0.270 260 T C 1.678 176.208 174.700 -0.284 0.000 1.064 260 T CA 1.639 63.620 62.100 -0.198 0.000 1.131 260 T CB -0.080 68.653 68.868 -0.226 0.000 0.858 260 T HN 0.561 nan 8.240 nan 0.000 0.483 261 K N 0.316 120.509 120.400 -0.345 0.000 2.564 261 K HA 0.246 4.566 4.320 0.000 0.000 0.204 261 K C 1.809 178.190 176.600 -0.366 0.000 1.073 261 K CA 0.384 56.349 56.287 -0.536 0.000 1.137 261 K CB -0.900 31.119 32.500 -0.802 0.000 1.490 261 K HN 0.203 nan 8.250 nan 0.000 0.466 262 F N 1.966 121.863 119.950 -0.089 0.000 2.163 262 F HA 0.037 4.564 4.527 0.000 0.000 0.297 262 F C 2.489 178.271 175.800 -0.030 0.000 1.094 262 F CA 0.750 58.740 58.000 -0.016 0.000 1.290 262 F CB -0.732 38.295 39.000 0.045 0.000 1.017 262 F HN 0.001 nan 8.300 nan 0.000 0.483 263 L N -0.428 120.875 121.223 0.133 0.000 2.013 263 L HA -0.212 4.128 4.340 0.000 0.000 0.212 263 L C 2.683 179.565 176.870 0.021 0.000 1.073 263 L CA 1.666 56.528 54.840 0.036 0.000 0.753 263 L CB -1.351 40.690 42.059 -0.031 0.000 0.890 263 L HN 0.292 nan 8.230 nan 0.000 0.432 264 G N -1.673 107.126 108.800 -0.002 0.000 2.396 264 G HA2 0.033 3.993 3.960 0.000 0.000 0.214 264 G HA3 0.033 3.993 3.960 0.000 0.000 0.214 264 G C 1.368 176.336 174.900 0.112 0.000 1.166 264 G CA 0.701 45.808 45.100 0.011 0.000 0.793 264 G HN 0.548 nan 8.290 nan 0.000 0.533 265 G N -0.568 108.251 108.800 0.032 0.000 2.216 265 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 265 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 265 G C 0.776 175.578 174.900 -0.163 0.000 0.981 265 G CA 1.419 46.504 45.100 -0.025 0.000 0.658 265 G HN 0.689 nan 8.290 nan 0.000 0.539 266 H N -0.476 118.554 119.070 -0.067 0.000 2.674 266 H HA 0.288 4.844 4.556 0.000 0.000 0.274 266 H C 1.077 176.356 175.328 -0.082 0.000 1.121 266 H CA -0.184 55.829 56.048 -0.058 0.000 1.132 266 H CB 0.336 30.069 29.762 -0.049 0.000 1.606 266 H HN 0.302 nan 8.280 nan 0.000 0.558 267 N N 2.329 121.008 118.700 -0.034 0.000 2.688 267 N HA -0.164 4.576 4.740 0.000 0.000 0.258 267 N C -0.619 174.849 175.510 -0.070 0.000 1.016 267 N CA 1.454 54.449 53.050 -0.091 0.000 0.747 267 N CB -0.927 37.488 38.487 -0.121 0.000 0.895 267 N HN 0.763 nan 8.380 nan 0.000 0.543 268 D N -2.765 117.604 120.400 -0.050 0.000 2.583 268 D HA 0.250 4.890 4.640 0.000 0.000 0.282 268 D C -0.071 176.196 176.300 -0.056 0.000 1.485 268 D CA -0.113 53.857 54.000 -0.051 0.000 0.834 268 D CB -0.079 40.704 40.800 -0.028 0.000 1.258 268 D HN 0.108 nan 8.370 nan 0.000 0.470 269 V N 0.459 120.333 119.914 -0.067 0.000 3.000 269 V HA 0.430 4.550 4.120 0.000 0.000 0.300 269 V C -1.888 174.157 176.094 -0.082 0.000 1.251 269 V CA -0.789 61.471 62.300 -0.066 0.000 0.972 269 V CB 2.161 33.950 31.823 -0.057 0.000 1.065 269 V HN 0.117 nan 8.190 nan 0.000 0.431 270 L N 5.083 126.260 121.223 -0.077 0.000 2.334 270 L HA 1.028 5.368 4.340 0.000 0.000 0.272 270 L C 0.088 176.914 176.870 -0.073 0.000 1.020 270 L CA -0.291 54.497 54.840 -0.086 0.000 0.812 270 L CB 1.627 43.639 42.059 -0.079 0.000 1.264 270 L HN 1.025 nan 8.230 nan 0.000 0.439 271 A N 1.105 123.877 122.820 -0.079 0.000 2.569 271 A HA 0.690 5.010 4.320 0.000 0.000 0.292 271 A C -0.817 176.726 177.584 -0.069 0.000 1.032 271 A CA -0.105 51.892 52.037 -0.065 0.000 0.669 271 A CB 1.269 20.232 19.000 -0.061 0.000 1.290 271 A HN 0.773 nan 8.150 nan 0.000 0.422 272 G N -0.890 107.873 108.800 -0.061 0.000 2.454 272 G HA2 0.597 4.557 3.960 0.000 0.000 0.329 272 G HA3 0.597 4.557 3.960 0.000 0.000 0.329 272 G C -1.012 173.860 174.900 -0.047 0.000 1.177 272 G CA -0.465 44.600 45.100 -0.059 0.000 0.951 272 G HN 1.328 nan 8.290 nan 0.000 0.485 273 C N 0.785 120.075 119.300 -0.016 0.000 2.609 273 C HA 0.736 5.196 4.460 0.000 0.000 0.313 273 C C -0.755 174.252 174.990 0.028 0.000 1.175 273 C CA -0.532 58.490 59.018 0.007 0.000 1.434 273 C CB 0.289 28.056 27.740 0.046 0.000 2.005 273 C HN 0.584 nan 8.230 nan 0.000 0.471 274 I N 4.546 125.121 120.570 0.009 0.000 2.560 274 I HA 0.286 4.456 4.170 0.000 0.000 0.283 274 I C -0.435 175.693 176.117 0.020 0.000 1.115 274 I CA 0.159 61.470 61.300 0.018 0.000 1.066 274 I CB 1.717 39.707 38.000 -0.016 0.000 1.221 274 I HN 0.582 nan 8.210 nan 0.000 0.450 275 S N 3.598 119.326 115.700 0.046 0.000 2.532 275 S HA 0.991 5.461 4.470 0.000 0.000 0.301 275 S C 0.109 174.732 174.600 0.039 0.000 1.083 275 S CA -0.712 57.510 58.200 0.037 0.000 1.025 275 S CB 2.545 65.769 63.200 0.041 0.000 1.056 275 S HN 0.959 nan 8.310 nan 0.000 0.494 276 G N 1.227 110.045 108.800 0.031 0.000 2.335 276 G HA2 0.497 4.457 3.960 0.000 0.000 0.291 276 G HA3 0.497 4.457 3.960 0.000 0.000 0.291 276 G C -3.555 171.361 174.900 0.026 0.000 1.261 276 G CA -0.742 44.378 45.100 0.033 0.000 0.871 276 G HN 0.514 nan 8.290 nan 0.000 0.491 277 P HA 0.297 nan 4.420 nan 0.000 0.274 277 P C 0.998 178.307 177.300 0.015 0.000 1.237 277 P CA -0.470 62.641 63.100 0.018 0.000 0.793 277 P CB 1.706 33.414 31.700 0.013 0.000 0.977 278 L N 1.918 123.149 121.223 0.013 0.000 1.970 278 L HA -0.192 4.148 4.340 0.000 0.000 0.212 278 L C 2.711 179.584 176.870 0.006 0.000 1.071 278 L CA 1.969 56.816 54.840 0.011 0.000 0.751 278 L CB -0.632 41.434 42.059 0.013 0.000 0.889 278 L HN 0.442 nan 8.230 nan 0.000 0.432 279 K N -0.445 119.958 120.400 0.005 0.000 2.163 279 K HA -0.261 4.059 4.320 0.000 0.000 0.210 279 K C 1.968 178.570 176.600 0.002 0.000 1.048 279 K CA 1.892 58.179 56.287 0.002 0.000 0.928 279 K CB -0.186 32.315 32.500 0.000 0.000 0.716 279 K HN 0.358 nan 8.250 nan 0.000 0.459 280 L N -0.511 120.715 121.223 0.006 0.000 2.116 280 L HA -0.100 4.240 4.340 0.000 0.000 0.200 280 L C 2.406 179.279 176.870 0.005 0.000 1.084 280 L CA 0.528 55.374 54.840 0.010 0.000 0.766 280 L CB -0.497 41.574 42.059 0.019 0.000 0.930 280 L HN 0.024 nan 8.230 nan 0.000 0.453 281 V N 0.147 120.064 119.914 0.005 0.000 2.546 281 V HA -0.298 3.822 4.120 0.000 0.000 0.254 281 V C 2.757 178.842 176.094 -0.017 0.000 1.076 281 V CA 2.274 64.572 62.300 -0.004 0.000 1.087 281 V CB -0.166 31.657 31.823 0.000 0.000 0.674 281 V HN 0.693 nan 8.190 nan 0.000 0.470 282 S N -1.273 114.418 115.700 -0.014 0.000 2.383 282 S HA -0.178 4.292 4.470 0.000 0.000 0.227 282 S C 1.894 176.470 174.600 -0.040 0.000 1.026 282 S CA 1.241 59.425 58.200 -0.026 0.000 0.981 282 S CB -0.489 62.702 63.200 -0.015 0.000 0.818 282 S HN 0.688 nan 8.310 nan 0.000 0.472 283 E N 1.283 121.469 120.200 -0.023 0.000 2.110 283 E HA -0.042 4.308 4.350 0.000 0.000 0.193 283 E C 2.033 178.621 176.600 -0.019 0.000 0.988 283 E CA 1.216 57.605 56.400 -0.018 0.000 0.804 283 E CB -0.339 29.359 29.700 -0.003 0.000 0.745 283 E HN 0.669 nan 8.360 nan 0.000 0.458 284 I N 0.371 120.930 120.570 -0.018 0.000 2.286 284 I HA -0.214 3.956 4.170 0.000 0.000 0.245 284 I C 2.676 178.784 176.117 -0.014 0.000 1.104 284 I CA 0.771 62.064 61.300 -0.012 0.000 1.397 284 I CB -0.203 37.784 38.000 -0.021 0.000 1.072 284 I HN -0.021 nan 8.210 nan 0.000 0.417 285 R N 1.400 121.865 120.500 -0.058 0.000 2.127 285 R HA -0.197 4.143 4.340 0.000 0.000 0.238 285 R C 1.935 178.087 176.300 -0.247 0.000 1.134 285 R CA 1.761 57.794 56.100 -0.111 0.000 0.975 285 R CB -0.227 29.987 30.300 -0.144 0.000 0.865 285 R HN 0.283 nan 8.270 nan 0.000 0.447 286 N N 0.246 118.841 118.700 -0.176 0.000 2.142 286 N HA -0.139 4.601 4.740 0.000 0.000 0.186 286 N C 1.407 176.903 175.510 -0.023 0.000 1.023 286 N CA 1.151 54.112 53.050 -0.148 0.000 0.852 286 N CB -0.249 38.194 38.487 -0.073 0.000 0.998 286 N HN 0.224 nan 8.380 nan 0.000 0.424 287 L N 0.083 121.319 121.223 0.021 0.000 2.291 287 L HA -0.038 4.302 4.340 0.000 0.000 0.214 287 L C 2.037 178.976 176.870 0.116 0.000 1.120 287 L CA 1.548 56.426 54.840 0.064 0.000 0.799 287 L CB -0.659 41.434 42.059 0.057 0.000 0.925 287 L HN 0.235 nan 8.230 nan 0.000 0.446 288 H N -1.071 118.012 119.070 0.022 0.000 2.357 288 H HA -0.148 4.408 4.556 0.000 0.000 0.301 288 H C 1.934 177.391 175.328 0.216 0.000 1.082 288 H CA 2.237 58.332 56.048 0.078 0.000 1.342 288 H CB -0.292 29.497 29.762 0.046 0.000 1.389 288 H HN 0.582 nan 8.280 nan 0.000 0.511 289 H N -1.116 117.982 119.070 0.046 0.000 2.543 289 H HA -0.026 4.530 4.556 0.000 0.000 0.286 289 H C 1.598 176.999 175.328 0.121 0.000 1.037 289 H CA 0.787 56.900 56.048 0.108 0.000 1.250 289 H CB 0.397 30.256 29.762 0.162 0.000 1.373 289 H HN 0.395 nan 8.280 nan 0.000 0.580 290 I N -0.371 120.304 120.570 0.174 0.000 2.947 290 I HA -0.131 4.039 4.170 0.000 0.000 0.263 290 I C 1.786 177.946 176.117 0.072 0.000 1.130 290 I CA 0.267 61.640 61.300 0.123 0.000 1.448 290 I CB 0.218 38.277 38.000 0.098 0.000 1.222 290 I HN 0.135 nan 8.210 nan 0.000 0.453 291 L N 1.096 122.352 121.223 0.055 0.000 2.201 291 L HA 0.012 4.352 4.340 0.000 0.000 0.212 291 L C 1.080 177.955 176.870 0.008 0.000 1.105 291 L CA 0.809 55.674 54.840 0.042 0.000 0.775 291 L CB -1.064 41.032 42.059 0.063 0.000 0.913 291 L HN 0.510 nan 8.230 nan 0.000 0.440 292 G N 0.676 109.441 108.800 -0.058 0.000 2.392 292 G HA2 -0.181 3.779 3.960 0.000 0.000 0.290 292 G HA3 -0.181 3.779 3.960 0.000 0.000 0.290 292 G C 0.460 175.316 174.900 -0.073 0.000 1.032 292 G CA 0.142 45.178 45.100 -0.106 0.000 1.269 292 G HN 0.527 nan 8.290 nan 0.000 0.511 293 G N -0.274 108.483 108.800 -0.071 0.000 4.098 293 G HA2 0.711 4.671 3.960 0.000 0.000 0.300 293 G HA3 0.711 4.671 3.960 0.000 0.000 0.300 293 G C 0.801 175.821 174.900 0.200 0.000 1.187 293 G CA 0.861 46.020 45.100 0.099 0.000 0.964 293 G HN 1.751 nan 8.290 nan 0.000 0.559 294 A N 0.211 123.072 122.820 0.069 0.000 2.555 294 A HA 0.408 4.728 4.320 0.000 0.000 0.233 294 A C 0.057 177.677 177.584 0.060 0.000 1.060 294 A CA 0.056 52.154 52.037 0.103 0.000 0.759 294 A CB 0.484 19.466 19.000 -0.030 0.000 0.995 294 A HN 0.796 nan 8.150 nan 0.000 0.506 295 L N 2.640 123.894 121.223 0.052 0.000 2.307 295 L HA 0.293 4.633 4.340 0.000 0.000 0.282 295 L C 0.504 177.360 176.870 -0.024 0.000 1.051 295 L CA -0.422 54.421 54.840 0.005 0.000 0.804 295 L CB 0.892 42.949 42.059 -0.004 0.000 1.197 295 L HN 0.825 nan 8.230 nan 0.000 0.431 296 N N 4.987 123.669 118.700 -0.031 0.000 2.513 296 N HA 0.117 4.857 4.740 0.000 0.000 0.268 296 N C -1.925 173.565 175.510 -0.033 0.000 1.180 296 N CA -1.136 51.890 53.050 -0.040 0.000 0.948 296 N CB 1.611 40.076 38.487 -0.038 0.000 1.083 296 N HN 0.484 nan 8.380 nan 0.000 0.455 297 P HA -0.080 nan 4.420 nan 0.000 0.219 297 P C 0.732 178.035 177.300 0.006 0.000 1.146 297 P CA 1.034 64.118 63.100 -0.027 0.000 0.808 297 P CB 0.287 31.958 31.700 -0.048 0.000 0.779 298 N N -0.540 118.155 118.700 -0.007 0.000 2.188 298 N HA -0.082 4.658 4.740 0.000 0.000 0.184 298 N C 1.690 177.227 175.510 0.046 0.000 1.018 298 N CA 1.469 54.529 53.050 0.016 0.000 0.858 298 N CB -0.573 37.907 38.487 -0.013 0.000 0.989 298 N HN 0.068 nan 8.380 nan 0.000 0.426 299 A N 1.091 123.917 122.820 0.010 0.000 1.897 299 A HA 0.098 4.418 4.320 0.000 0.000 0.215 299 A C 2.381 179.962 177.584 -0.004 0.000 1.181 299 A CA 1.613 53.646 52.037 -0.005 0.000 0.620 299 A CB -0.712 18.273 19.000 -0.024 0.000 0.821 299 A HN 0.288 nan 8.150 nan 0.000 0.443 300 A N -1.310 121.513 122.820 0.005 0.000 1.908 300 A HA -0.191 4.129 4.320 0.000 0.000 0.218 300 A C 2.157 179.749 177.584 0.014 0.000 1.181 300 A CA 1.838 53.875 52.037 -0.001 0.000 0.627 300 A CB -0.836 18.165 19.000 0.002 0.000 0.818 300 A HN 0.762 nan 8.150 nan 0.000 0.445 301 Y N 0.223 120.488 120.300 -0.059 0.000 2.242 301 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 301 Y C 1.907 177.765 175.900 -0.070 0.000 1.137 301 Y CA 1.437 59.501 58.100 -0.060 0.000 1.181 301 Y CB -0.228 38.198 38.460 -0.056 0.000 0.989 301 Y HN 0.202 nan 8.280 nan 0.000 0.527 302 L N -0.368 120.815 121.223 -0.067 0.000 2.187 302 L HA -0.232 4.108 4.340 0.000 0.000 0.213 302 L C 2.037 178.785 176.870 -0.205 0.000 1.100 302 L CA 1.327 56.077 54.840 -0.150 0.000 0.765 302 L CB -0.382 41.642 42.059 -0.059 0.000 0.904 302 L HN 0.338 nan 8.230 nan 0.000 0.437 303 I N -0.900 119.572 120.570 -0.163 0.000 2.494 303 I HA -0.185 3.985 4.170 0.000 0.000 0.250 303 I C 2.270 178.282 176.117 -0.175 0.000 1.112 303 I CA 0.625 61.844 61.300 -0.135 0.000 1.438 303 I CB 0.071 38.016 38.000 -0.092 0.000 1.111 303 I HN 0.065 nan 8.210 nan 0.000 0.431 304 I N 0.442 120.879 120.570 -0.222 0.000 2.264 304 I HA -0.314 3.856 4.170 0.000 0.000 0.248 304 I C 2.749 178.681 176.117 -0.308 0.000 1.111 304 I CA 1.366 62.524 61.300 -0.236 0.000 1.382 304 I CB -0.401 37.465 38.000 -0.224 0.000 1.060 304 I HN 0.217 nan 8.210 nan 0.000 0.418 305 R N 0.892 121.105 120.500 -0.480 0.000 2.062 305 R HA -0.103 4.237 4.340 0.000 0.000 0.229 305 R C 2.324 178.471 176.300 -0.256 0.000 1.128 305 R CA 1.529 57.363 56.100 -0.443 0.000 0.960 305 R CB -0.484 29.450 30.300 -0.611 0.000 0.855 305 R HN 0.404 nan 8.270 nan 0.000 0.432 306 G N 0.284 108.948 108.800 -0.227 0.000 2.443 306 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 306 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 306 G C 1.351 176.257 174.900 0.011 0.000 1.131 306 G CA 0.286 45.343 45.100 -0.073 0.000 0.775 306 G HN 0.241 nan 8.290 nan 0.000 0.547 307 M N 0.079 119.648 119.600 -0.051 0.000 2.562 307 M HA 0.103 4.583 4.480 0.000 0.000 0.257 307 M C 2.002 178.298 176.300 -0.007 0.000 1.099 307 M CA 0.468 55.752 55.300 -0.026 0.000 1.099 307 M CB 0.124 32.683 32.600 -0.068 0.000 1.427 307 M HN 0.033 nan 8.290 nan 0.000 0.489 308 K N -0.030 120.351 120.400 -0.033 0.000 2.280 308 K HA -0.062 4.258 4.320 0.000 0.000 0.202 308 K C 1.358 178.012 176.600 0.090 0.000 1.047 308 K CA 1.444 57.724 56.287 -0.011 0.000 0.942 308 K CB -0.318 32.146 32.500 -0.060 0.000 0.739 308 K HN 0.395 nan 8.250 nan 0.000 0.457 309 T N -1.943 112.655 114.554 0.074 0.000 3.296 309 T HA 0.151 4.501 4.350 0.000 0.000 0.285 309 T C 1.217 175.924 174.700 0.011 0.000 1.014 309 T CA -0.435 61.676 62.100 0.018 0.000 0.920 309 T CB 0.067 68.941 68.868 0.009 0.000 1.143 309 T HN -0.118 nan 8.240 nan 0.000 0.522 310 L N 3.106 124.404 121.223 0.126 0.000 1.955 310 L HA -0.103 4.237 4.340 0.000 0.000 0.213 310 L C 2.793 179.717 176.870 0.090 0.000 1.072 310 L CA 2.373 57.279 54.840 0.109 0.000 0.755 310 L CB -0.938 41.179 42.059 0.097 0.000 0.888 310 L HN 0.633 nan 8.230 nan 0.000 0.432 311 H N -0.489 118.571 119.070 -0.017 0.000 2.357 311 H HA -0.215 4.341 4.556 0.000 0.000 0.296 311 H C 2.227 177.549 175.328 -0.009 0.000 1.108 311 H CA 2.213 58.248 56.048 -0.022 0.000 1.273 311 H CB -1.272 28.476 29.762 -0.024 0.000 1.367 311 H HN 0.445 nan 8.280 nan 0.000 0.498 312 L N 0.310 121.152 121.223 -0.635 0.000 2.017 312 L HA -0.130 4.210 4.340 0.000 0.000 0.208 312 L C 3.213 179.994 176.870 -0.148 0.000 1.073 312 L CA 1.448 56.052 54.840 -0.393 0.000 0.745 312 L CB -0.365 41.449 42.059 -0.409 0.000 0.894 312 L HN 0.211 nan 8.230 nan 0.000 0.432 313 R N -0.452 119.992 120.500 -0.093 0.000 2.070 313 R HA -0.128 4.212 4.340 0.000 0.000 0.232 313 R C 2.237 178.556 176.300 0.031 0.000 1.138 313 R CA 1.447 57.545 56.100 -0.003 0.000 0.936 313 R CB -0.720 29.600 30.300 0.033 0.000 0.839 313 R HN 0.135 nan 8.270 nan 0.000 0.429 314 V N 1.497 121.425 119.914 0.023 0.000 2.250 314 V HA -0.354 3.766 4.120 0.000 0.000 0.250 314 V C 2.455 178.541 176.094 -0.015 0.000 1.060 314 V CA 2.021 64.312 62.300 -0.014 0.000 1.030 314 V CB -0.725 31.060 31.823 -0.063 0.000 0.643 314 V HN 0.413 nan 8.190 nan 0.000 0.445 315 Q N -0.695 119.091 119.800 -0.023 0.000 2.096 315 Q HA -0.374 3.966 4.340 0.000 0.000 0.208 315 Q C 2.410 178.397 176.000 -0.021 0.000 0.993 315 Q CA 2.664 58.451 55.803 -0.027 0.000 0.862 315 Q CB -0.165 28.556 28.738 -0.029 0.000 0.915 315 Q HN 0.762 nan 8.270 nan 0.000 0.416 316 Q N 0.019 119.813 119.800 -0.010 0.000 2.083 316 Q HA -0.178 4.162 4.340 0.000 0.000 0.198 316 Q C 1.882 177.893 176.000 0.019 0.000 0.969 316 Q CA 1.629 57.431 55.803 -0.002 0.000 0.838 316 Q CB 0.062 28.809 28.738 0.016 0.000 0.900 316 Q HN 0.373 nan 8.270 nan 0.000 0.436 317 Q N -0.185 119.660 119.800 0.074 0.000 2.124 317 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 317 Q C 1.853 177.914 176.000 0.103 0.000 0.977 317 Q CA 1.260 57.152 55.803 0.149 0.000 0.850 317 Q CB -0.217 28.681 28.738 0.266 0.000 0.901 317 Q HN 0.433 nan 8.270 nan 0.000 0.429 318 N N 0.449 119.184 118.700 0.059 0.000 2.104 318 N HA -0.098 4.642 4.740 0.000 0.000 0.190 318 N C 1.824 177.343 175.510 0.016 0.000 1.024 318 N CA 1.322 54.412 53.050 0.066 0.000 0.853 318 N CB -0.224 38.264 38.487 0.003 0.000 1.008 318 N HN 0.082 nan 8.380 nan 0.000 0.424 319 S N 0.016 115.678 115.700 -0.064 0.000 2.336 319 S HA -0.082 4.388 4.470 0.000 0.000 0.214 319 S C 2.041 176.449 174.600 -0.320 0.000 1.032 319 S CA 1.611 59.713 58.200 -0.164 0.000 1.001 319 S CB -0.837 62.258 63.200 -0.175 0.000 0.953 319 S HN 0.373 nan 8.310 nan 0.000 0.430 320 T N 2.862 117.208 114.554 -0.347 0.000 2.649 320 T HA -0.253 4.097 4.350 0.000 0.000 0.268 320 T C 2.019 176.295 174.700 -0.707 0.000 1.036 320 T CA 1.595 63.384 62.100 -0.518 0.000 1.157 320 T CB -0.777 67.950 68.868 -0.236 0.000 0.861 320 T HN 0.476 nan 8.240 nan 0.000 0.445 321 A N 1.120 123.631 122.820 -0.515 0.000 1.865 321 A HA -0.056 4.264 4.320 0.000 0.000 0.217 321 A C 2.286 179.425 177.584 -0.742 0.000 1.191 321 A CA 1.761 53.455 52.037 -0.572 0.000 0.623 321 A CB -0.942 18.031 19.000 -0.045 0.000 0.826 321 A HN 0.413 nan 8.150 nan 0.000 0.444 322 L N -0.114 120.823 121.223 -0.477 0.000 1.994 322 L HA -0.158 4.182 4.340 0.000 0.000 0.208 322 L C 2.522 179.187 176.870 -0.343 0.000 1.071 322 L CA 2.121 56.754 54.840 -0.345 0.000 0.745 322 L CB -0.672 41.421 42.059 0.056 0.000 0.892 322 L HN 0.355 nan 8.230 nan 0.000 0.431 323 R N -1.319 118.957 120.500 -0.373 0.000 2.091 323 R HA -0.172 4.168 4.340 0.000 0.000 0.238 323 R C 2.152 178.292 176.300 -0.267 0.000 1.136 323 R CA 1.705 57.591 56.100 -0.357 0.000 0.959 323 R CB -0.503 29.407 30.300 -0.649 0.000 0.856 323 R HN 0.378 nan 8.270 nan 0.000 0.437 324 M N 0.036 119.414 119.600 -0.369 0.000 2.175 324 M HA -0.043 4.437 4.480 0.000 0.000 0.264 324 M C 2.393 178.540 176.300 -0.255 0.000 1.063 324 M CA 1.281 56.422 55.300 -0.266 0.000 1.119 324 M CB -0.983 31.277 32.600 -0.567 0.000 1.377 324 M HN 0.162 nan 8.290 nan 0.000 0.415 325 A N 0.237 122.852 122.820 -0.341 0.000 1.883 325 A HA -0.207 4.113 4.320 0.000 0.000 0.217 325 A C 2.071 179.559 177.584 -0.161 0.000 1.186 325 A CA 1.928 53.812 52.037 -0.256 0.000 0.624 325 A CB -0.727 18.027 19.000 -0.410 0.000 0.822 325 A HN 0.575 nan 8.150 nan 0.000 0.444 326 E N -0.290 119.820 120.200 -0.149 0.000 2.023 326 E HA -0.179 4.171 4.350 0.000 0.000 0.196 326 E C 1.971 178.521 176.600 -0.083 0.000 1.003 326 E CA 1.374 57.715 56.400 -0.099 0.000 0.809 326 E CB -0.389 29.260 29.700 -0.084 0.000 0.755 326 E HN 0.681 nan 8.360 nan 0.000 0.449 327 I N 1.148 121.675 120.570 -0.072 0.000 2.194 327 I HA -0.321 3.849 4.170 0.000 0.000 0.246 327 I C 2.468 178.556 176.117 -0.048 0.000 1.093 327 I CA 1.151 62.428 61.300 -0.039 0.000 1.355 327 I CB -0.320 37.676 38.000 -0.008 0.000 1.046 327 I HN 0.145 nan 8.210 nan 0.000 0.413 328 L N 0.280 121.430 121.223 -0.121 0.000 2.056 328 L HA -0.213 4.127 4.340 0.000 0.000 0.207 328 L C 2.621 179.427 176.870 -0.107 0.000 1.078 328 L CA 1.375 56.101 54.840 -0.190 0.000 0.749 328 L CB -0.476 41.351 42.059 -0.387 0.000 0.901 328 L HN 0.276 nan 8.230 nan 0.000 0.433 329 E N 0.530 120.672 120.200 -0.096 0.000 2.058 329 E HA -0.253 4.097 4.350 0.000 0.000 0.194 329 E C 2.059 178.622 176.600 -0.062 0.000 0.997 329 E CA 1.425 57.773 56.400 -0.088 0.000 0.801 329 E CB -0.059 29.580 29.700 -0.102 0.000 0.746 329 E HN 0.424 nan 8.360 nan 0.000 0.450 330 A N 0.509 123.299 122.820 -0.050 0.000 2.168 330 A HA -0.093 4.227 4.320 0.000 0.000 0.215 330 A C 0.902 178.464 177.584 -0.036 0.000 1.152 330 A CA 0.269 52.277 52.037 -0.048 0.000 0.716 330 A CB -0.515 18.454 19.000 -0.053 0.000 0.794 330 A HN 0.390 nan 8.150 nan 0.000 0.465 331 H N 0.748 119.762 119.070 -0.094 0.000 2.764 331 H HA 0.122 4.678 4.556 0.000 0.000 0.341 331 H C -1.476 173.808 175.328 -0.073 0.000 1.072 331 H CA -1.167 54.828 56.048 -0.089 0.000 1.444 331 H CB 1.356 31.046 29.762 -0.119 0.000 1.458 331 H HN 0.120 nan 8.280 nan 0.000 0.572 332 P HA -0.070 nan 4.420 nan 0.000 0.221 332 P C 0.767 178.139 177.300 0.121 0.000 1.150 332 P CA 1.072 64.171 63.100 -0.002 0.000 0.800 332 P CB 0.489 32.133 31.700 -0.094 0.000 0.787 333 K N -0.591 120.014 120.400 0.340 0.000 2.426 333 K HA 0.125 4.445 4.320 0.000 0.000 0.193 333 K C 0.204 176.829 176.600 0.042 0.000 1.028 333 K CA 0.144 56.523 56.287 0.153 0.000 1.047 333 K CB 0.112 32.674 32.500 0.104 0.000 0.821 333 K HN -0.019 nan 8.250 nan 0.000 0.513 334 V N 1.182 121.135 119.914 0.064 0.000 2.350 334 V HA 0.235 4.355 4.120 0.000 0.000 0.276 334 V C 1.019 177.148 176.094 0.059 0.000 1.028 334 V CA -0.501 61.819 62.300 0.033 0.000 0.860 334 V CB 1.406 33.210 31.823 -0.032 0.000 0.990 334 V HN 0.142 nan 8.190 nan 0.000 0.453 335 R N 2.215 122.770 120.500 0.091 0.000 2.062 335 R HA 0.040 4.380 4.340 0.000 0.000 0.226 335 R C 0.608 176.964 176.300 0.092 0.000 1.125 335 R CA 0.955 57.108 56.100 0.087 0.000 0.966 335 R CB 0.226 30.593 30.300 0.110 0.000 0.861 335 R HN 0.777 nan 8.270 nan 0.000 0.433 336 H N -1.139 117.943 119.070 0.020 0.000 2.996 336 H HA 0.366 4.922 4.556 0.000 0.000 0.368 336 H C -1.798 173.478 175.328 -0.086 0.000 1.185 336 H CA -0.646 55.346 56.048 -0.092 0.000 1.160 336 H CB 2.054 31.710 29.762 -0.176 0.000 1.820 336 H HN -0.110 nan 8.280 nan 0.000 0.547 337 V N 5.063 124.939 119.914 -0.063 0.000 2.577 337 V HA 0.258 4.378 4.120 0.000 0.000 0.303 337 V C -1.130 175.003 176.094 0.066 0.000 1.042 337 V CA -0.629 61.729 62.300 0.097 0.000 0.872 337 V CB 1.458 33.311 31.823 0.049 0.000 0.998 337 V HN 0.564 nan 8.190 nan 0.000 0.423 338 Y N 4.817 125.397 120.300 0.466 0.000 2.335 338 Y HA 0.706 5.256 4.550 0.000 0.000 0.339 338 Y C -0.526 175.636 175.900 0.437 0.000 0.987 338 Y CA -0.632 57.740 58.100 0.454 0.000 1.140 338 Y CB 1.291 40.006 38.460 0.425 0.000 1.173 338 Y HN 0.636 nan 8.280 nan 0.000 0.486 339 Y N 5.316 125.793 120.300 0.295 0.000 2.243 339 Y HA 0.233 4.783 4.550 -0.000 0.000 0.315 339 Y C -2.528 173.218 175.900 -0.257 0.000 1.286 339 Y CA -2.532 55.594 58.100 0.043 0.000 1.230 339 Y CB 1.717 40.214 38.460 0.060 0.000 1.295 339 Y HN 0.275 nan 8.280 nan 0.000 0.401 340 P HA -0.147 nan 4.420 nan 0.000 0.217 340 P C 1.448 178.109 177.300 -1.065 0.000 1.148 340 P CA 2.519 64.963 63.100 -1.094 0.000 0.834 340 P CB 0.244 31.488 31.700 -0.760 0.000 0.783 341 G N -0.893 107.089 108.800 -1.364 0.000 2.422 341 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 341 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 341 G C 0.607 175.206 174.900 -0.502 0.000 1.140 341 G CA 0.127 44.525 45.100 -1.170 0.000 0.775 341 G HN 0.218 nan 8.290 nan 0.000 0.545 342 L N 0.316 121.377 121.223 -0.271 0.000 2.473 342 L HA 0.103 4.443 4.340 0.000 0.000 0.268 342 L C 1.680 178.159 176.870 -0.651 0.000 1.215 342 L CA -0.323 54.346 54.840 -0.285 0.000 0.823 342 L CB 0.679 42.697 42.059 -0.068 0.000 1.099 342 L HN 0.161 nan 8.230 nan 0.000 0.483 343 Q N 0.428 119.915 119.800 -0.521 0.000 2.389 343 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 343 Q C 1.632 177.533 176.000 -0.165 0.000 0.944 343 Q CA 0.992 56.514 55.803 -0.469 0.000 0.908 343 Q CB 0.247 28.862 28.738 -0.206 0.000 1.002 343 Q HN 0.811 nan 8.270 nan 0.000 0.493 344 S N -0.515 115.111 115.700 -0.124 0.000 2.593 344 S HA 0.006 4.476 4.470 0.000 0.000 0.217 344 S C 0.519 175.139 174.600 0.033 0.000 0.966 344 S CA -0.226 57.941 58.200 -0.054 0.000 0.914 344 S CB -0.161 62.966 63.200 -0.123 0.000 0.776 344 S HN 0.299 nan 8.310 nan 0.000 0.523 345 H N 2.658 121.712 119.070 -0.026 0.000 2.646 345 H HA 0.199 4.755 4.556 -0.000 0.000 0.325 345 H C -1.886 173.505 175.328 0.107 0.000 1.075 345 H CA -1.616 54.466 56.048 0.056 0.000 1.421 345 H CB 1.421 31.193 29.762 0.016 0.000 1.461 345 H HN -0.038 nan 8.280 nan 0.000 0.525 346 P HA -0.196 nan 4.420 nan 0.000 0.216 346 P C 0.376 177.739 177.300 0.105 0.000 1.157 346 P CA 1.510 64.558 63.100 -0.086 0.000 0.880 346 P CB 0.299 31.882 31.700 -0.194 0.000 0.791 347 E N -2.093 118.176 120.200 0.116 0.000 2.609 347 E HA 0.019 4.369 4.350 0.000 0.000 0.208 347 E C 0.998 177.590 176.600 -0.014 0.000 1.013 347 E CA -0.228 56.162 56.400 -0.016 0.000 1.093 347 E CB -0.954 28.726 29.700 -0.033 0.000 1.129 347 E HN 0.388 nan 8.360 nan 0.000 0.450 348 H N 2.830 121.979 119.070 0.131 0.000 2.426 348 H HA -0.185 4.371 4.556 0.000 0.000 0.298 348 H C 1.982 177.309 175.328 -0.003 0.000 1.107 348 H CA 2.515 58.573 56.048 0.016 0.000 1.298 348 H CB -0.028 29.761 29.762 0.045 0.000 1.377 348 H HN 0.403 nan 8.280 nan 0.000 0.519 349 H N -1.073 117.937 119.070 -0.100 0.000 2.428 349 H HA -0.041 4.515 4.556 0.000 0.000 0.296 349 H C 2.293 177.568 175.328 -0.088 0.000 1.062 349 H CA 1.319 57.279 56.048 -0.147 0.000 1.350 349 H CB -0.596 29.139 29.762 -0.044 0.000 1.403 349 H HN 0.448 nan 8.280 nan 0.000 0.533 350 I N 1.489 121.713 120.570 -0.576 0.000 2.193 350 I HA -0.144 4.026 4.170 0.000 0.000 0.240 350 I C 3.063 179.100 176.117 -0.133 0.000 1.084 350 I CA 1.006 62.121 61.300 -0.308 0.000 1.365 350 I CB -0.439 37.363 38.000 -0.330 0.000 1.064 350 I HN 0.281 nan 8.210 nan 0.000 0.410 351 A N 0.601 123.355 122.820 -0.111 0.000 1.917 351 A HA -0.277 4.043 4.320 0.000 0.000 0.219 351 A C 2.372 180.050 177.584 0.157 0.000 1.182 351 A CA 1.854 53.914 52.037 0.039 0.000 0.633 351 A CB -0.585 18.423 19.000 0.014 0.000 0.819 351 A HN 0.312 nan 8.150 nan 0.000 0.448 352 K N -0.360 120.057 120.400 0.028 0.000 2.283 352 K HA -0.139 4.181 4.320 0.000 0.000 0.202 352 K C 2.088 178.700 176.600 0.020 0.000 1.048 352 K CA 1.509 57.834 56.287 0.063 0.000 0.948 352 K CB -0.074 32.328 32.500 -0.163 0.000 0.742 352 K HN 0.619 nan 8.250 nan 0.000 0.458 353 K N 0.700 121.094 120.400 -0.010 0.000 2.211 353 K HA -0.100 4.220 4.320 0.000 0.000 0.201 353 K C 1.575 178.170 176.600 -0.008 0.000 1.052 353 K CA 0.915 57.198 56.287 -0.006 0.000 0.973 353 K CB 0.216 32.714 32.500 -0.003 0.000 0.766 353 K HN 0.172 nan 8.250 nan 0.000 0.466 354 Q N 0.025 119.819 119.800 -0.009 0.000 2.217 354 Q HA 0.265 4.605 4.340 0.000 0.000 0.217 354 Q C -0.010 175.974 176.000 -0.027 0.000 0.844 354 Q CA -0.293 55.502 55.803 -0.014 0.000 0.957 354 Q CB 0.459 29.190 28.738 -0.011 0.000 1.127 354 Q HN 0.139 nan 8.270 nan 0.000 0.503 355 M N 0.704 120.282 119.600 -0.038 0.000 2.591 355 M HA 0.306 4.786 4.480 0.000 0.000 0.306 355 M C 0.153 176.324 176.300 -0.215 0.000 1.190 355 M CA -0.435 54.797 55.300 -0.114 0.000 0.889 355 M CB 2.438 34.976 32.600 -0.104 0.000 1.728 355 M HN 0.146 nan 8.290 nan 0.000 0.458 356 T N -2.473 111.920 114.554 -0.268 0.000 2.990 356 T HA 0.428 4.778 4.350 0.000 0.000 0.250 356 T C 0.485 174.917 174.700 -0.448 0.000 1.041 356 T CA 0.250 62.184 62.100 -0.276 0.000 1.010 356 T CB 0.285 69.055 68.868 -0.162 0.000 1.003 356 T HN 0.806 nan 8.240 nan 0.000 0.499 357 G N -0.178 108.269 108.800 -0.589 0.000 2.766 357 G HA2 0.562 4.522 3.960 0.000 0.000 0.288 357 G HA3 0.562 4.522 3.960 0.000 0.000 0.288 357 G C -1.131 173.246 174.900 -0.872 0.000 1.408 357 G CA -0.907 43.795 45.100 -0.663 0.000 0.852 357 G HN 0.089 nan 8.290 nan 0.000 0.487 358 F N 0.523 120.445 119.950 -0.047 0.000 2.775 358 F HA 0.546 5.073 4.527 -0.000 0.000 0.313 358 F C 1.183 176.928 175.800 -0.091 0.000 1.121 358 F CA -0.248 57.640 58.000 -0.187 0.000 1.206 358 F CB 0.747 39.461 39.000 -0.477 0.000 1.052 358 F HN 1.112 nan 8.300 nan 0.000 0.524 359 G N 0.416 109.293 108.800 0.128 0.000 2.795 359 G HA2 0.066 4.026 3.960 0.000 0.000 0.664 359 G HA3 0.066 4.026 3.960 0.000 0.000 0.664 359 G C 0.729 175.863 174.900 0.390 0.000 1.381 359 G CA -0.454 44.755 45.100 0.183 0.000 0.853 359 G HN 0.616 nan 8.290 nan 0.000 0.545 360 G N -0.535 108.555 108.800 0.484 0.000 3.159 360 G HA2 0.680 4.640 3.960 0.000 0.000 0.232 360 G HA3 0.680 4.640 3.960 0.000 0.000 0.232 360 G C 0.652 175.963 174.900 0.684 0.000 1.116 360 G CA 1.322 46.771 45.100 0.581 0.000 0.767 360 G HN 1.919 nan 8.290 nan 0.000 0.547 361 A N 0.276 123.490 122.820 0.657 0.000 2.309 361 A HA 0.724 5.044 4.320 0.000 0.000 0.298 361 A C -0.929 176.995 177.584 0.566 0.000 1.165 361 A CA -0.349 52.009 52.037 0.534 0.000 0.821 361 A CB 1.564 20.829 19.000 0.442 0.000 1.102 361 A HN 0.329 nan 8.150 nan 0.000 0.500 362 V N 2.250 122.483 119.914 0.531 0.000 2.612 362 V HA 0.412 4.532 4.120 0.000 0.000 0.301 362 V C -0.101 176.318 176.094 0.541 0.000 1.059 362 V CA -0.468 62.165 62.300 0.555 0.000 0.886 362 V CB 1.916 34.075 31.823 0.559 0.000 1.007 362 V HN 0.898 nan 8.190 nan 0.000 0.426 363 S N 5.184 121.187 115.700 0.506 0.000 2.509 363 S HA 0.934 5.404 4.470 0.000 0.000 0.297 363 S C -0.777 174.242 174.600 0.698 0.000 1.118 363 S CA -0.457 58.002 58.200 0.432 0.000 1.074 363 S CB 1.198 64.527 63.200 0.216 0.000 1.038 363 S HN 0.713 nan 8.310 nan 0.000 0.498 364 F N -0.633 119.559 119.950 0.404 0.000 2.678 364 F HA 0.612 5.139 4.527 0.000 0.000 0.308 364 F C -1.058 174.917 175.800 0.292 0.000 1.118 364 F CA -1.140 57.070 58.000 0.349 0.000 0.959 364 F CB 0.965 40.086 39.000 0.201 0.000 1.305 364 F HN 0.384 nan 8.300 nan 0.000 0.443 365 E N 2.264 122.688 120.200 0.374 0.000 2.156 365 E HA 0.555 4.905 4.350 0.000 0.000 0.279 365 E C -0.896 175.835 176.600 0.218 0.000 0.965 365 E CA -1.143 55.394 56.400 0.229 0.000 0.789 365 E CB 2.704 32.556 29.700 0.254 0.000 1.098 365 E HN 0.483 nan 8.360 nan 0.000 0.397 366 V N 1.965 121.958 119.914 0.132 0.000 2.953 366 V HA -0.021 4.099 4.120 0.000 0.000 0.304 366 V C 0.488 176.622 176.094 0.067 0.000 1.073 366 V CA -0.303 62.045 62.300 0.080 0.000 1.064 366 V CB 1.277 33.105 31.823 0.008 0.000 1.047 366 V HN 0.705 nan 8.190 nan 0.000 0.478 367 D N 1.915 122.340 120.400 0.042 0.000 2.608 367 D HA 0.447 5.087 4.640 0.000 0.000 0.224 367 D C 0.261 176.588 176.300 0.044 0.000 1.123 367 D CA 0.810 54.839 54.000 0.047 0.000 1.030 367 D CB -0.271 40.554 40.800 0.041 0.000 1.093 367 D HN 0.741 nan 8.370 nan 0.000 0.497 368 G N 1.337 110.168 108.800 0.053 0.000 2.588 368 G HA2 0.334 4.294 3.960 0.000 0.000 0.281 368 G HA3 0.334 4.294 3.960 0.000 0.000 0.281 368 G C -1.335 173.602 174.900 0.061 0.000 1.223 368 G CA -0.495 44.638 45.100 0.055 0.000 0.871 368 G HN 0.323 nan 8.290 nan 0.000 0.492 369 D N -0.826 119.613 120.400 0.065 0.000 2.585 369 D HA 0.344 4.984 4.640 0.000 0.000 0.254 369 D C 1.514 177.861 176.300 0.078 0.000 1.067 369 D CA -0.835 53.207 54.000 0.069 0.000 1.090 369 D CB 1.033 41.871 40.800 0.064 0.000 1.408 369 D HN 0.363 nan 8.370 nan 0.000 0.554 370 L N -0.238 121.039 121.223 0.090 0.000 2.010 370 L HA -0.211 4.129 4.340 0.000 0.000 0.219 370 L C 1.988 178.904 176.870 0.076 0.000 1.077 370 L CA 1.698 56.597 54.840 0.099 0.000 0.773 370 L CB -0.596 41.553 42.059 0.149 0.000 0.892 370 L HN 0.457 nan 8.230 nan 0.000 0.436 371 L N -0.599 120.669 121.223 0.075 0.000 2.017 371 L HA -0.216 4.124 4.340 0.000 0.000 0.208 371 L C 2.596 179.504 176.870 0.064 0.000 1.073 371 L CA 2.186 57.062 54.840 0.061 0.000 0.745 371 L CB -1.393 40.701 42.059 0.059 0.000 0.894 371 L HN 0.327 nan 8.230 nan 0.000 0.432 372 T N -0.779 113.817 114.554 0.071 0.000 2.708 372 T HA -0.165 4.185 4.350 0.000 0.000 0.266 372 T C 1.808 176.577 174.700 0.116 0.000 1.037 372 T CA 1.942 64.092 62.100 0.083 0.000 1.146 372 T CB -0.095 68.817 68.868 0.074 0.000 0.865 372 T HN 0.355 nan 8.240 nan 0.000 0.435 373 T N 1.947 116.569 114.554 0.113 0.000 2.699 373 T HA -0.115 4.235 4.350 0.000 0.000 0.268 373 T C 2.269 177.070 174.700 0.168 0.000 1.036 373 T CA 1.269 63.463 62.100 0.155 0.000 1.147 373 T CB -0.531 68.402 68.868 0.109 0.000 0.862 373 T HN 0.433 nan 8.240 nan 0.000 0.446 374 A N 1.448 124.320 122.820 0.088 0.000 1.902 374 A HA -0.101 4.219 4.320 0.000 0.000 0.217 374 A C 2.236 179.847 177.584 0.045 0.000 1.181 374 A CA 1.683 53.741 52.037 0.036 0.000 0.623 374 A CB -0.524 18.474 19.000 -0.004 0.000 0.818 374 A HN 0.413 nan 8.150 nan 0.000 0.443 375 K N -1.378 119.069 120.400 0.078 0.000 2.152 375 K HA -0.192 4.128 4.320 0.000 0.000 0.206 375 K C 1.756 178.426 176.600 0.118 0.000 1.048 375 K CA 1.739 58.073 56.287 0.079 0.000 0.933 375 K CB -0.308 32.244 32.500 0.088 0.000 0.721 375 K HN 0.506 nan 8.250 nan 0.000 0.447 376 F N 1.194 121.164 119.950 0.033 0.000 2.128 376 F HA -0.170 4.357 4.527 0.000 0.000 0.295 376 F C 1.924 177.757 175.800 0.054 0.000 1.100 376 F CA 1.532 59.563 58.000 0.052 0.000 1.260 376 F CB -0.756 38.293 39.000 0.081 0.000 1.009 376 F HN -0.119 nan 8.300 nan 0.000 0.476 377 V N -0.765 118.946 119.914 -0.338 0.000 2.490 377 V HA -0.197 3.923 4.120 0.000 0.000 0.250 377 V C 1.766 177.691 176.094 -0.282 0.000 1.061 377 V CA 2.432 64.463 62.300 -0.449 0.000 1.064 377 V CB -1.021 30.675 31.823 -0.212 0.000 0.670 377 V HN 0.240 nan 8.190 nan 0.000 0.461 378 D N 1.060 121.366 120.400 -0.156 0.000 2.310 378 D HA 0.094 4.734 4.640 0.000 0.000 0.212 378 D C 2.054 178.293 176.300 -0.102 0.000 0.965 378 D CA 1.514 55.451 54.000 -0.106 0.000 0.879 378 D CB -0.064 40.703 40.800 -0.055 0.000 0.921 378 D HN 0.650 nan 8.370 nan 0.000 0.510 379 A N -0.168 122.581 122.820 -0.119 0.000 2.132 379 A HA 0.139 4.459 4.320 0.000 0.000 0.213 379 A C 1.030 178.549 177.584 -0.108 0.000 1.154 379 A CA -0.081 51.910 52.037 -0.077 0.000 0.753 379 A CB -0.180 18.815 19.000 -0.008 0.000 0.826 379 A HN 0.136 nan 8.150 nan 0.000 0.469 380 L N 0.137 121.242 121.223 -0.195 0.000 2.461 380 L HA 0.093 4.433 4.340 0.000 0.000 0.272 380 L C 1.208 178.007 176.870 -0.119 0.000 1.197 380 L CA -0.002 54.745 54.840 -0.155 0.000 0.836 380 L CB 0.501 42.437 42.059 -0.205 0.000 1.105 380 L HN 0.229 nan 8.230 nan 0.000 0.477 381 K N 2.305 122.653 120.400 -0.086 0.000 2.425 381 K HA 0.253 4.573 4.320 0.000 0.000 0.201 381 K C 1.420 177.940 176.600 -0.133 0.000 1.128 381 K CA 0.281 56.508 56.287 -0.100 0.000 1.000 381 K CB 0.793 33.254 32.500 -0.065 0.000 0.961 381 K HN 0.533 nan 8.250 nan 0.000 0.555 382 I N 2.265 122.776 120.570 -0.099 0.000 2.512 382 I HA 0.009 4.179 4.170 0.000 0.000 0.247 382 I C -1.503 174.494 176.117 -0.201 0.000 1.094 382 I CA -0.318 60.916 61.300 -0.110 0.000 1.427 382 I CB -0.678 37.325 38.000 0.005 0.000 1.149 382 I HN -0.027 nan 8.210 nan 0.000 0.438 383 P HA 0.035 nan 4.420 nan 0.000 0.274 383 P C -1.376 175.749 177.300 -0.292 0.000 1.231 383 P CA 0.304 63.273 63.100 -0.219 0.000 0.790 383 P CB 0.434 31.927 31.700 -0.345 0.000 0.951 384 Y N 0.209 120.416 120.300 -0.155 0.000 2.310 384 Y HA 0.314 4.864 4.550 -0.000 0.000 0.326 384 Y C 1.088 176.886 175.900 -0.169 0.000 1.151 384 Y CA -0.357 57.663 58.100 -0.134 0.000 1.195 384 Y CB 0.764 39.162 38.460 -0.103 0.000 1.210 384 Y HN 0.131 nan 8.280 nan 0.000 0.483 385 I N 3.861 124.444 120.570 0.022 0.000 2.278 385 I HA 0.486 4.656 4.170 0.000 0.000 0.296 385 I C 0.065 176.163 176.117 -0.031 0.000 1.121 385 I CA 0.152 61.419 61.300 -0.056 0.000 1.267 385 I CB -0.532 37.423 38.000 -0.074 0.000 1.447 385 I HN 0.659 nan 8.210 nan 0.000 0.509 386 A N 7.751 130.544 122.820 -0.045 0.000 2.564 386 A HA 0.832 5.152 4.320 0.000 0.000 0.291 386 A C -2.855 174.703 177.584 -0.043 0.000 1.102 386 A CA -1.052 50.956 52.037 -0.048 0.000 0.660 386 A CB 1.182 20.146 19.000 -0.060 0.000 1.283 386 A HN 0.306 nan 8.150 nan 0.000 0.430 387 P HA 0.523 nan 4.420 nan 0.000 0.318 387 P C 0.466 177.756 177.300 -0.018 0.000 1.309 387 P CA 0.779 63.877 63.100 -0.004 0.000 0.736 387 P CB 0.402 32.099 31.700 -0.005 0.000 1.440 388 S N -2.327 113.366 115.700 -0.012 0.000 3.654 388 S HA -0.024 4.446 4.470 0.000 0.000 0.640 388 S C -0.847 173.717 174.600 -0.059 0.000 2.223 388 S CA 0.776 58.864 58.200 -0.186 0.000 2.391 388 S CB -1.475 61.570 63.200 -0.259 0.000 0.328 388 S HN 0.674 nan 8.310 nan 0.000 1.790 389 F N -3.101 116.710 119.950 -0.232 0.000 2.890 389 F HA 0.612 5.139 4.527 0.000 0.000 0.326 389 F C 0.754 176.244 175.800 -0.517 0.000 1.143 389 F CA 0.015 57.847 58.000 -0.280 0.000 0.906 389 F CB 0.676 39.552 39.000 -0.207 0.000 1.303 389 F HN 1.786 nan 8.300 nan 0.000 0.447 390 G N -0.467 108.109 108.800 -0.373 0.000 2.201 390 G HA2 0.237 4.197 3.960 0.000 0.000 0.212 390 G HA3 0.237 4.197 3.960 0.000 0.000 0.212 390 G C 0.327 174.998 174.900 -0.382 0.000 0.994 390 G CA -0.041 44.480 45.100 -0.964 0.000 0.644 390 G HN 1.769 nan 8.290 nan 0.000 0.508 391 G N -1.025 107.643 108.800 -0.221 0.000 2.504 391 G HA2 0.443 4.403 3.960 0.000 0.000 0.288 391 G HA3 0.443 4.403 3.960 0.000 0.000 0.288 391 G C 1.326 176.185 174.900 -0.069 0.000 1.182 391 G CA 0.417 45.431 45.100 -0.143 0.000 0.894 391 G HN 0.696 nan 8.290 nan 0.000 0.521 392 C N -0.308 118.915 119.300 -0.128 0.000 2.403 392 C HA -0.024 4.436 4.460 0.000 0.000 0.279 392 C C 1.235 176.239 174.990 0.024 0.000 1.269 392 C CA 0.534 59.510 59.018 -0.071 0.000 1.774 392 C CB -1.075 26.571 27.740 -0.157 0.000 1.993 392 C HN 0.657 nan 8.230 nan 0.000 0.496 393 E N 1.051 121.272 120.200 0.035 0.000 2.283 393 E HA 0.306 4.656 4.350 0.000 0.000 0.278 393 E C 0.049 176.718 176.600 0.114 0.000 1.027 393 E CA 0.122 56.590 56.400 0.114 0.000 0.843 393 E CB 0.638 30.452 29.700 0.191 0.000 1.062 393 E HN 0.217 nan 8.360 nan 0.000 0.401 394 S N 2.199 117.973 115.700 0.123 0.000 2.576 394 S HA 0.408 4.878 4.470 0.000 0.000 0.276 394 S C 0.130 174.705 174.600 -0.042 0.000 1.339 394 S CA -0.310 57.939 58.200 0.082 0.000 1.039 394 S CB 0.236 63.541 63.200 0.175 0.000 0.902 394 S HN 0.322 nan 8.310 nan 0.000 0.516 395 I N 1.658 122.105 120.570 -0.204 0.000 2.865 395 I HA 0.563 4.733 4.170 0.000 0.000 0.302 395 I C -0.952 174.847 176.117 -0.530 0.000 1.140 395 I CA -0.974 60.180 61.300 -0.244 0.000 1.021 395 I CB 2.188 40.135 38.000 -0.087 0.000 1.233 395 I HN 0.328 nan 8.210 nan 0.000 0.427 396 V N 0.806 120.458 119.914 -0.437 0.000 3.078 396 V HA 0.832 4.952 4.120 0.000 0.000 0.311 396 V C -1.416 174.546 176.094 -0.220 0.000 1.138 396 V CA -0.560 61.469 62.300 -0.451 0.000 1.007 396 V CB 2.314 33.818 31.823 -0.532 0.000 1.045 396 V HN 0.922 nan 8.190 nan 0.000 0.432 397 D N 0.789 121.092 120.400 -0.161 0.000 2.783 397 D HA 0.148 4.788 4.640 0.000 0.000 0.253 397 D C -1.541 174.712 176.300 -0.078 0.000 1.206 397 D CA -0.553 53.387 54.000 -0.101 0.000 0.740 397 D CB 2.108 42.871 40.800 -0.061 0.000 1.313 397 D HN 0.577 nan 8.370 nan 0.000 0.427 398 Q N 1.179 120.942 119.800 -0.062 0.000 2.509 398 Q HA 0.320 4.660 4.340 0.000 0.000 0.236 398 Q C -1.781 174.222 176.000 0.005 0.000 1.073 398 Q CA -1.905 53.874 55.803 -0.040 0.000 0.867 398 Q CB 1.728 30.441 28.738 -0.042 0.000 1.181 398 Q HN 0.202 nan 8.270 nan 0.000 0.526 399 P HA -0.325 nan 4.420 nan 0.000 0.219 399 P C 0.845 178.287 177.300 0.237 0.000 1.153 399 P CA 1.754 64.923 63.100 0.115 0.000 0.865 399 P CB 0.296 32.016 31.700 0.033 0.000 0.788 400 A N -1.056 121.851 122.820 0.145 0.000 1.883 400 A HA -0.211 4.109 4.320 0.000 0.000 0.217 400 A C 2.208 180.005 177.584 0.356 0.000 1.186 400 A CA 1.924 54.098 52.037 0.228 0.000 0.624 400 A CB -1.496 17.611 19.000 0.180 0.000 0.822 400 A HN 0.166 nan 8.150 nan 0.000 0.444 401 I N -1.816 118.848 120.570 0.156 0.000 2.339 401 I HA -0.136 4.034 4.170 0.000 0.000 0.245 401 I C 2.632 178.743 176.117 -0.010 0.000 1.096 401 I CA 0.750 62.014 61.300 -0.060 0.000 1.408 401 I CB -0.338 37.413 38.000 -0.415 0.000 1.092 401 I HN 0.199 nan 8.210 nan 0.000 0.423 402 M N 0.600 120.198 119.600 -0.004 0.000 2.149 402 M HA -0.132 4.348 4.480 0.000 0.000 0.261 402 M C 1.631 177.945 176.300 0.024 0.000 1.064 402 M CA 1.860 57.158 55.300 -0.004 0.000 1.102 402 M CB -0.742 31.856 32.600 -0.003 0.000 1.369 402 M HN 0.199 nan 8.290 nan 0.000 0.408 403 S N -2.828 112.916 115.700 0.075 0.000 2.900 403 S HA 0.203 4.673 4.470 0.000 0.000 0.253 403 S C 0.104 174.511 174.600 -0.322 0.000 1.029 403 S CA -0.471 57.660 58.200 -0.115 0.000 1.096 403 S CB 0.230 63.308 63.200 -0.203 0.000 1.067 403 S HN 0.411 nan 8.310 nan 0.000 0.610 404 Y N -0.945 119.426 120.300 0.117 0.000 2.830 404 Y HA 0.336 4.886 4.550 0.000 0.000 0.255 404 Y C 0.865 176.889 175.900 0.207 0.000 1.130 404 Y CA -1.216 56.961 58.100 0.127 0.000 1.217 404 Y CB 0.016 38.538 38.460 0.103 0.000 1.296 404 Y HN 0.411 nan 8.280 nan 0.000 0.571 405 W N 2.615 123.973 121.300 0.097 0.000 2.525 405 W HA -0.148 4.512 4.660 -0.000 0.000 0.259 405 W C 1.120 177.666 176.519 0.047 0.000 1.253 405 W CA 1.746 59.129 57.345 0.065 0.000 1.262 405 W CB 0.319 29.801 29.460 0.036 0.000 1.122 405 W HN 0.354 nan 8.180 nan 0.000 0.607 406 D N 0.323 120.790 120.400 0.112 0.000 2.347 406 D HA -0.074 4.566 4.640 0.000 0.000 0.215 406 D C 0.772 177.051 176.300 -0.034 0.000 0.976 406 D CA 0.584 54.589 54.000 0.008 0.000 0.884 406 D CB -0.446 40.370 40.800 0.027 0.000 0.915 406 D HN 0.146 nan 8.370 nan 0.000 0.526 407 L N 1.105 122.326 121.223 -0.004 0.000 2.352 407 L HA 0.255 4.595 4.340 0.000 0.000 0.269 407 L C 0.708 177.525 176.870 -0.088 0.000 1.034 407 L CA -1.002 53.837 54.840 -0.003 0.000 0.806 407 L CB 1.716 43.836 42.059 0.102 0.000 1.244 407 L HN -0.063 nan 8.230 nan 0.000 0.447 408 S N -0.423 115.232 115.700 -0.074 0.000 2.584 408 S HA 0.064 4.534 4.470 0.000 0.000 0.273 408 S C 0.614 175.167 174.600 -0.078 0.000 1.311 408 S CA -0.607 57.530 58.200 -0.106 0.000 1.034 408 S CB 1.521 64.675 63.200 -0.077 0.000 0.939 408 S HN 0.715 nan 8.310 nan 0.000 0.513 409 Q N 2.228 121.970 119.800 -0.095 0.000 2.197 409 Q HA -0.234 4.106 4.340 0.000 0.000 0.211 409 Q C 1.786 177.768 176.000 -0.030 0.000 0.993 409 Q CA 2.495 58.267 55.803 -0.051 0.000 0.883 409 Q CB -0.592 28.121 28.738 -0.043 0.000 0.916 409 Q HN 0.900 nan 8.270 nan 0.000 0.418 410 S N 0.318 115.996 115.700 -0.038 0.000 2.357 410 S HA -0.115 4.355 4.470 0.000 0.000 0.221 410 S C 1.393 175.971 174.600 -0.037 0.000 1.031 410 S CA 1.094 59.273 58.200 -0.035 0.000 0.982 410 S CB -0.313 62.865 63.200 -0.037 0.000 0.853 410 S HN 0.424 nan 8.310 nan 0.000 0.458 411 D N 1.152 121.535 120.400 -0.029 0.000 2.224 411 D HA 0.047 4.687 4.640 0.000 0.000 0.205 411 D C 2.148 178.454 176.300 0.010 0.000 0.965 411 D CA 0.569 54.559 54.000 -0.017 0.000 0.852 411 D CB -0.145 40.658 40.800 0.004 0.000 0.947 411 D HN 0.334 nan 8.370 nan 0.000 0.494 412 R N 0.487 120.995 120.500 0.015 0.000 2.062 412 R HA 0.027 4.367 4.340 0.000 0.000 0.231 412 R C 2.195 178.483 176.300 -0.019 0.000 1.136 412 R CA 1.131 57.238 56.100 0.011 0.000 0.948 412 R CB -0.290 30.020 30.300 0.018 0.000 0.845 412 R HN 0.051 nan 8.270 nan 0.000 0.430 413 A N 1.314 124.124 122.820 -0.017 0.000 2.070 413 A HA -0.173 4.147 4.320 0.000 0.000 0.220 413 A C 1.936 179.498 177.584 -0.038 0.000 1.159 413 A CA 1.165 53.192 52.037 -0.017 0.000 0.656 413 A CB -0.341 18.650 19.000 -0.015 0.000 0.800 413 A HN 0.212 nan 8.150 nan 0.000 0.453 414 K N -2.174 118.182 120.400 -0.073 0.000 2.442 414 K HA -0.130 4.190 4.320 0.000 0.000 0.198 414 K C -0.434 175.993 176.600 -0.288 0.000 1.044 414 K CA 0.908 57.083 56.287 -0.187 0.000 0.948 414 K CB -0.115 32.254 32.500 -0.218 0.000 0.762 414 K HN 0.500 nan 8.250 nan 0.000 0.472 415 Y N -0.668 119.619 120.300 -0.022 0.000 2.685 415 Y HA 0.224 4.774 4.550 -0.000 0.000 0.284 415 Y C 0.745 176.641 175.900 -0.006 0.000 0.944 415 Y CA -0.419 57.674 58.100 -0.012 0.000 1.107 415 Y CB 0.917 39.382 38.460 0.009 0.000 1.188 415 Y HN 0.184 nan 8.280 nan 0.000 0.635 416 G N 0.262 109.146 108.800 0.141 0.000 2.412 416 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 416 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 416 G C 0.306 175.329 174.900 0.204 0.000 1.038 416 G CA 0.367 45.540 45.100 0.122 0.000 0.628 416 G HN 0.213 nan 8.290 nan 0.000 0.531 417 I N 2.362 122.958 120.570 0.044 0.000 2.581 417 I HA 0.274 4.444 4.170 0.000 0.000 0.285 417 I C 0.829 176.941 176.117 -0.009 0.000 1.129 417 I CA 0.607 61.855 61.300 -0.087 0.000 1.397 417 I CB 0.019 37.744 38.000 -0.458 0.000 1.399 417 I HN 0.139 nan 8.210 nan 0.000 0.537 418 M N 4.985 124.612 119.600 0.046 0.000 2.664 418 M HA 0.289 4.769 4.480 0.000 0.000 0.314 418 M C 0.628 176.969 176.300 0.068 0.000 1.200 418 M CA -0.657 54.680 55.300 0.062 0.000 0.916 418 M CB 1.440 34.091 32.600 0.086 0.000 1.717 418 M HN 0.302 nan 8.290 nan 0.000 0.470 419 D N 0.454 120.905 120.400 0.085 0.000 2.392 419 D HA -0.033 4.607 4.640 0.000 0.000 0.228 419 D C 1.187 177.535 176.300 0.080 0.000 1.003 419 D CA 0.945 55.006 54.000 0.103 0.000 0.917 419 D CB -0.120 40.752 40.800 0.121 0.000 0.890 419 D HN 0.592 nan 8.370 nan 0.000 0.532 420 N N -0.492 118.253 118.700 0.076 0.000 2.336 420 N HA -0.001 4.739 4.740 0.000 0.000 0.177 420 N C 0.342 175.882 175.510 0.050 0.000 1.018 420 N CA -0.376 52.719 53.050 0.075 0.000 0.878 420 N CB 0.405 38.949 38.487 0.095 0.000 0.997 420 N HN 0.018 nan 8.380 nan 0.000 0.433 421 L N 2.126 123.380 121.223 0.051 0.000 2.578 421 L HA 0.047 4.387 4.340 0.000 0.000 0.279 421 L C -0.749 176.061 176.870 -0.100 0.000 1.227 421 L CA 0.706 55.546 54.840 -0.000 0.000 0.900 421 L CB 0.611 42.664 42.059 -0.010 0.000 1.144 421 L HN -0.224 nan 8.230 nan 0.000 0.496 422 V N 6.337 126.100 119.914 -0.251 0.000 2.623 422 V HA 0.482 4.602 4.120 0.000 0.000 0.304 422 V C -0.200 175.700 176.094 -0.323 0.000 1.054 422 V CA -0.808 61.292 62.300 -0.334 0.000 0.882 422 V CB 1.813 33.309 31.823 -0.546 0.000 1.002 422 V HN 0.706 nan 8.190 nan 0.000 0.424 423 R N 3.789 124.203 120.500 -0.142 0.000 2.246 423 R HA 0.411 4.751 4.340 0.000 0.000 0.332 423 R C -1.699 174.614 176.300 0.022 0.000 0.974 423 R CA -0.447 55.635 56.100 -0.031 0.000 0.837 423 R CB 0.891 31.173 30.300 -0.030 0.000 1.145 423 R HN 0.556 nan 8.270 nan 0.000 0.467 424 F N 2.385 122.351 119.950 0.026 0.000 2.404 424 F HA 0.188 4.715 4.527 0.000 0.000 0.354 424 F C 0.258 175.970 175.800 -0.146 0.000 1.122 424 F CA -0.199 57.744 58.000 -0.095 0.000 1.080 424 F CB 1.617 40.531 39.000 -0.144 0.000 1.131 424 F HN 0.306 nan 8.300 nan 0.000 0.471 425 S N 7.282 122.961 115.700 -0.035 0.000 2.543 425 S HA 0.389 4.859 4.470 0.000 0.000 0.299 425 S C -0.516 174.215 174.600 0.218 0.000 1.125 425 S CA -0.547 57.745 58.200 0.153 0.000 1.098 425 S CB -0.764 62.517 63.200 0.135 0.000 1.063 425 S HN 0.383 nan 8.310 nan 0.000 0.493 426 F N 3.411 123.680 119.950 0.532 0.000 2.578 426 F HA 0.322 4.849 4.527 0.000 0.000 0.381 426 F C 1.665 177.648 175.800 0.304 0.000 1.069 426 F CA 0.742 59.016 58.000 0.457 0.000 1.231 426 F CB 0.296 39.474 39.000 0.297 0.000 1.086 426 F HN 0.663 nan 8.300 nan 0.000 0.564 427 G N 1.660 110.706 108.800 0.410 0.000 2.935 427 G HA2 0.207 4.167 3.960 0.000 0.000 0.157 427 G HA3 0.207 4.167 3.960 0.000 0.000 0.157 427 G C 0.371 175.410 174.900 0.232 0.000 1.712 427 G CA -0.144 45.108 45.100 0.254 0.000 1.071 427 G HN 0.478 nan 8.290 nan 0.000 0.539 428 V N 0.181 120.190 119.914 0.157 0.000 3.330 428 V HA 0.224 4.344 4.120 0.000 0.000 0.309 428 V C 0.210 176.370 176.094 0.110 0.000 1.481 428 V CA 0.070 62.440 62.300 0.117 0.000 1.068 428 V CB 0.137 31.995 31.823 0.058 0.000 0.935 428 V HN 0.539 nan 8.190 nan 0.000 0.453 429 E N 0.806 121.086 120.200 0.134 0.000 2.425 429 E HA 0.077 4.427 4.350 0.000 0.000 0.258 429 E C -0.133 176.543 176.600 0.127 0.000 1.151 429 E CA 0.138 56.608 56.400 0.117 0.000 0.958 429 E CB 0.313 30.087 29.700 0.125 0.000 0.968 429 E HN 0.257 nan 8.360 nan 0.000 0.451 430 D N 0.403 120.863 120.400 0.100 0.000 2.458 430 D HA -0.043 4.597 4.640 0.000 0.000 0.243 430 D C 0.238 176.624 176.300 0.144 0.000 1.146 430 D CA 0.098 54.163 54.000 0.108 0.000 0.877 430 D CB 0.306 41.146 40.800 0.067 0.000 1.176 430 D HN 0.331 nan 8.370 nan 0.000 0.461 431 F N 3.438 123.390 119.950 0.003 0.000 2.043 431 F HA -0.305 4.222 4.527 0.000 0.000 0.297 431 F C 1.741 177.531 175.800 -0.016 0.000 1.118 431 F CA 1.825 59.811 58.000 -0.023 0.000 1.202 431 F CB -0.331 38.636 39.000 -0.055 0.000 0.965 431 F HN 0.430 nan 8.300 nan 0.000 0.482 432 D N 0.402 120.659 120.400 -0.238 0.000 2.133 432 D HA -0.217 4.423 4.640 0.000 0.000 0.192 432 D C 1.990 178.152 176.300 -0.229 0.000 1.001 432 D CA 1.820 55.617 54.000 -0.337 0.000 0.844 432 D CB -0.662 40.057 40.800 -0.135 0.000 0.944 432 D HN 0.379 nan 8.370 nan 0.000 0.447 433 D N 0.077 120.418 120.400 -0.098 0.000 2.123 433 D HA -0.093 4.547 4.640 0.000 0.000 0.196 433 D C 2.425 178.701 176.300 -0.039 0.000 0.992 433 D CA 0.393 54.365 54.000 -0.047 0.000 0.833 433 D CB -0.304 40.497 40.800 0.002 0.000 0.954 433 D HN 0.227 nan 8.370 nan 0.000 0.455 434 L N 0.648 121.862 121.223 -0.015 0.000 1.988 434 L HA -0.166 4.174 4.340 0.000 0.000 0.207 434 L C 2.541 179.387 176.870 -0.040 0.000 1.071 434 L CA 1.234 56.108 54.840 0.058 0.000 0.744 434 L CB -0.382 41.798 42.059 0.203 0.000 0.893 434 L HN -0.008 nan 8.230 nan 0.000 0.433 435 K N 0.477 120.726 120.400 -0.253 0.000 2.034 435 K HA -0.276 4.044 4.320 0.000 0.000 0.214 435 K C 2.065 178.562 176.600 -0.172 0.000 1.051 435 K CA 1.890 57.983 56.287 -0.324 0.000 0.931 435 K CB -0.275 31.757 32.500 -0.780 0.000 0.715 435 K HN 0.269 nan 8.250 nan 0.000 0.446 436 A N 1.149 123.866 122.820 -0.172 0.000 1.948 436 A HA -0.250 4.070 4.320 0.000 0.000 0.220 436 A C 1.912 179.479 177.584 -0.029 0.000 1.177 436 A CA 2.239 54.223 52.037 -0.089 0.000 0.636 436 A CB -0.911 18.039 19.000 -0.084 0.000 0.815 436 A HN 0.670 nan 8.150 nan 0.000 0.449 437 D N -0.077 120.316 120.400 -0.012 0.000 2.078 437 D HA -0.132 4.508 4.640 0.000 0.000 0.193 437 D C 1.789 178.131 176.300 0.070 0.000 0.990 437 D CA 1.587 55.604 54.000 0.028 0.000 0.827 437 D CB -0.289 40.539 40.800 0.047 0.000 0.975 437 D HN 0.456 nan 8.370 nan 0.000 0.451 438 I N 0.198 120.821 120.570 0.088 0.000 2.151 438 I HA -0.296 3.874 4.170 0.000 0.000 0.243 438 I C 2.521 178.735 176.117 0.163 0.000 1.080 438 I CA 0.811 62.212 61.300 0.169 0.000 1.339 438 I CB -0.324 37.720 38.000 0.074 0.000 1.039 438 I HN 0.146 nan 8.210 nan 0.000 0.409 439 L N 0.143 121.402 121.223 0.061 0.000 1.994 439 L HA -0.252 4.088 4.340 0.000 0.000 0.208 439 L C 2.792 179.718 176.870 0.093 0.000 1.071 439 L CA 1.501 56.378 54.840 0.062 0.000 0.745 439 L CB -0.913 41.169 42.059 0.038 0.000 0.892 439 L HN 0.411 nan 8.230 nan 0.000 0.431 440 Q N 0.843 120.686 119.800 0.072 0.000 2.112 440 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 440 Q C 2.125 178.189 176.000 0.105 0.000 0.987 440 Q CA 2.386 58.230 55.803 0.069 0.000 0.858 440 Q CB -0.160 28.602 28.738 0.040 0.000 0.905 440 Q HN 0.494 nan 8.270 nan 0.000 0.420 441 A N 1.314 124.224 122.820 0.150 0.000 1.865 441 A HA -0.157 4.163 4.320 0.000 0.000 0.217 441 A C 2.372 180.158 177.584 0.337 0.000 1.191 441 A CA 1.533 53.702 52.037 0.219 0.000 0.623 441 A CB -0.941 18.175 19.000 0.193 0.000 0.826 441 A HN 0.448 nan 8.150 nan 0.000 0.444 442 L N -0.349 121.065 121.223 0.318 0.000 2.129 442 L HA -0.256 4.084 4.340 0.000 0.000 0.212 442 L C 2.056 178.986 176.870 0.099 0.000 1.087 442 L CA 1.481 56.368 54.840 0.078 0.000 0.757 442 L CB -0.621 41.304 42.059 -0.224 0.000 0.896 442 L HN 0.359 nan 8.230 nan 0.000 0.434 443 D N -0.576 119.896 120.400 0.120 0.000 2.117 443 D HA -0.141 4.499 4.640 0.000 0.000 0.197 443 D C 2.348 178.701 176.300 0.088 0.000 0.987 443 D CA 1.538 55.597 54.000 0.100 0.000 0.829 443 D CB -0.096 40.753 40.800 0.081 0.000 0.961 443 D HN 0.247 nan 8.370 nan 0.000 0.460 444 S N 0.670 116.430 115.700 0.100 0.000 2.402 444 S HA -0.137 4.333 4.470 0.000 0.000 0.233 444 S C 1.460 176.112 174.600 0.086 0.000 1.030 444 S CA 0.405 58.657 58.200 0.087 0.000 1.003 444 S CB -0.144 63.112 63.200 0.094 0.000 0.813 444 S HN 0.266 nan 8.310 nan 0.000 0.477 445 I N 0.000 120.631 120.570 0.102 0.000 2.984 445 I HA 0.000 4.170 4.170 0.000 0.000 0.288 445 I CA 0.000 61.351 61.300 0.084 0.000 1.566 445 I CB 0.000 38.041 38.000 0.069 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494