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_G 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 0.000 175.772 175.900 -0.213 0.000 1.272 50 Y CA 0.000 58.024 58.100 -0.126 0.000 1.940 50 Y CB 0.000 38.392 38.460 -0.114 0.000 1.050 51 A N 0.809 123.429 122.820 -0.334 0.000 2.318 51 A HA 0.560 4.880 4.320 0.000 0.000 0.324 51 A C 0.870 178.079 177.584 -0.626 0.000 1.170 51 A CA 0.119 51.670 52.037 -0.809 0.000 0.810 51 A CB 0.833 18.919 19.000 -1.524 0.000 1.198 51 A HN 0.715 nan 8.150 nan 0.000 0.484 52 S N 1.473 116.883 115.700 -0.483 0.000 2.447 52 S HA -0.147 4.323 4.470 0.000 0.000 0.233 52 S C 1.313 175.833 174.600 -0.132 0.000 1.006 52 S CA 1.675 59.749 58.200 -0.210 0.000 0.957 52 S CB -0.791 62.363 63.200 -0.077 0.000 0.773 52 S HN 1.048 nan 8.310 nan 0.000 0.507 53 F N 1.118 121.052 119.950 -0.027 0.000 2.512 53 F HA 0.464 4.991 4.527 0.000 0.000 0.296 53 F C 0.566 176.359 175.800 -0.011 0.000 1.110 53 F CA -0.612 57.373 58.000 -0.025 0.000 1.446 53 F CB -0.552 38.423 39.000 -0.042 0.000 1.092 53 F HN 0.019 nan 8.300 nan 0.000 0.554 54 L N 2.811 123.955 121.223 -0.132 0.000 2.270 54 L HA 0.325 4.665 4.340 0.000 0.000 0.286 54 L C 0.315 177.166 176.870 -0.032 0.000 1.059 54 L CA -0.122 54.717 54.840 -0.001 0.000 0.839 54 L CB 0.382 42.429 42.059 -0.020 0.000 1.221 54 L HN 0.223 nan 8.230 nan 0.000 0.431 55 N N 0.792 119.498 118.700 0.009 0.000 2.205 55 N HA 0.015 4.755 4.740 0.000 0.000 0.201 55 N C 0.300 175.810 175.510 0.000 0.000 1.128 55 N CA -0.019 53.029 53.050 -0.003 0.000 0.867 55 N CB 1.273 39.764 38.487 0.007 0.000 0.996 55 N HN 0.494 nan 8.380 nan 0.000 0.503 56 S N 0.086 115.789 115.700 0.006 0.000 2.568 56 S HA 0.252 4.722 4.470 0.000 0.000 0.302 56 S C 0.436 175.020 174.600 -0.027 0.000 1.082 56 S CA -0.574 57.625 58.200 -0.002 0.000 1.009 56 S CB 1.943 65.152 63.200 0.016 0.000 1.069 56 S HN -0.118 nan 8.310 nan 0.000 0.500 57 D N 3.360 123.737 120.400 -0.038 0.000 2.097 57 D HA 0.008 4.648 4.640 0.000 0.000 0.195 57 D C 2.053 178.268 176.300 -0.143 0.000 0.989 57 D CA 1.762 55.721 54.000 -0.068 0.000 0.827 57 D CB -0.920 39.851 40.800 -0.048 0.000 0.966 57 D HN 0.767 nan 8.370 nan 0.000 0.456 58 G N 0.502 109.190 108.800 -0.188 0.000 2.513 58 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 58 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 58 G C 1.842 176.429 174.900 -0.523 0.000 1.160 58 G CA 1.484 46.199 45.100 -0.642 0.000 0.767 58 G HN 0.279 nan 8.290 nan 0.000 0.571 59 S N -0.022 115.571 115.700 -0.179 0.000 2.368 59 S HA -0.101 4.369 4.470 0.000 0.000 0.225 59 S C 2.460 177.076 174.600 0.026 0.000 1.030 59 S CA 1.137 59.335 58.200 -0.003 0.000 0.999 59 S CB -0.312 62.937 63.200 0.081 0.000 0.844 59 S HN 0.195 nan 8.310 nan 0.000 0.459 60 V N 2.263 122.153 119.914 -0.039 0.000 2.261 60 V HA -0.193 3.927 4.120 0.000 0.000 0.246 60 V C 2.699 178.723 176.094 -0.116 0.000 1.047 60 V CA 1.693 63.961 62.300 -0.053 0.000 1.015 60 V CB -1.274 30.504 31.823 -0.075 0.000 0.642 60 V HN 0.557 nan 8.190 nan 0.000 0.446 61 A N -0.748 121.978 122.820 -0.157 0.000 2.139 61 A HA -0.182 4.138 4.320 0.000 0.000 0.221 61 A C 2.100 179.585 177.584 -0.164 0.000 1.159 61 A CA 1.944 53.884 52.037 -0.162 0.000 0.662 61 A CB -0.524 18.378 19.000 -0.163 0.000 0.796 61 A HN 0.593 nan 8.150 nan 0.000 0.463 62 I N -2.879 117.586 120.570 -0.175 0.000 2.685 62 I HA -0.024 4.146 4.170 0.000 0.000 0.251 62 I C 1.970 177.895 176.117 -0.319 0.000 1.102 62 I CA 0.884 62.040 61.300 -0.240 0.000 1.442 62 I CB -0.143 37.696 38.000 -0.269 0.000 1.194 62 I HN 0.326 nan 8.210 nan 0.000 0.448 63 H N 0.506 119.566 119.070 -0.017 0.000 2.648 63 H HA 0.380 4.936 4.556 0.000 0.000 0.265 63 H C 0.909 176.215 175.328 -0.038 0.000 0.961 63 H CA 0.081 56.157 56.048 0.046 0.000 1.185 63 H CB 0.204 30.071 29.762 0.176 0.000 1.449 63 H HN 0.186 nan 8.280 nan 0.000 0.523 64 A N 0.952 123.680 122.820 -0.153 0.000 2.548 64 A HA 0.384 4.704 4.320 0.000 0.000 0.247 64 A C 1.546 178.799 177.584 -0.553 0.000 1.067 64 A CA 0.762 52.398 52.037 -0.668 0.000 0.757 64 A CB -0.790 17.903 19.000 -0.512 0.000 0.996 64 A HN 0.688 nan 8.150 nan 0.000 0.504 65 G N 1.837 110.175 108.800 -0.769 0.000 2.148 65 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 65 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 65 G C 0.277 175.182 174.900 0.009 0.000 0.981 65 G CA 0.905 45.877 45.100 -0.213 0.000 0.670 65 G HN 0.832 nan 8.290 nan 0.000 0.528 66 E N -1.865 118.398 120.200 0.104 0.000 3.823 66 E HA 0.151 4.501 4.350 0.000 0.000 0.225 66 E C 2.000 178.740 176.600 0.233 0.000 1.257 66 E CA -0.133 56.353 56.400 0.144 0.000 1.684 66 E CB -0.054 29.692 29.700 0.077 0.000 1.550 66 E HN 0.092 nan 8.360 nan 0.000 0.709 67 R N 1.727 122.425 120.500 0.330 0.000 2.153 67 R HA -0.106 4.234 4.340 0.000 0.000 0.252 67 R C 1.948 178.399 176.300 0.252 0.000 1.158 67 R CA 1.565 57.868 56.100 0.338 0.000 0.975 67 R CB -0.440 30.118 30.300 0.429 0.000 0.871 67 R HN 0.177 nan 8.270 nan 0.000 0.450 68 L N -1.913 119.480 121.223 0.284 0.000 2.477 68 L HA 0.318 4.658 4.340 0.000 0.000 0.220 68 L C 0.851 177.792 176.870 0.119 0.000 1.106 68 L CA 0.234 55.159 54.840 0.142 0.000 0.851 68 L CB 0.251 42.288 42.059 -0.036 0.000 0.994 68 L HN 0.392 nan 8.230 nan 0.000 0.462 69 G N -0.835 108.062 108.800 0.163 0.000 2.340 69 G HA2 0.216 4.176 3.960 0.000 0.000 0.300 69 G HA3 0.216 4.176 3.960 0.000 0.000 0.300 69 G C -0.506 174.470 174.900 0.127 0.000 1.488 69 G CA -0.676 44.495 45.100 0.118 0.000 0.878 69 G HN -0.133 nan 8.290 nan 0.000 0.618 70 R N -0.797 119.759 120.500 0.094 0.000 2.507 70 R HA 0.388 4.728 4.340 0.000 0.000 0.230 70 R C 1.783 178.130 176.300 0.079 0.000 0.897 70 R CA 1.156 57.310 56.100 0.089 0.000 1.006 70 R CB 0.806 31.155 30.300 0.081 0.000 1.341 70 R HN 1.849 nan 8.270 nan 0.000 0.604 71 G N 1.007 109.844 108.800 0.061 0.000 2.268 71 G HA2 -0.245 3.715 3.960 0.000 0.000 0.240 71 G HA3 -0.245 3.715 3.960 0.000 0.000 0.240 71 G C 0.009 174.930 174.900 0.035 0.000 1.010 71 G CA 0.104 45.229 45.100 0.041 0.000 0.618 71 G HN 0.259 nan 8.290 nan 0.000 0.516 72 I N 3.045 123.646 120.570 0.052 0.000 2.555 72 I HA 0.468 4.638 4.170 0.000 0.000 0.275 72 I C 0.699 176.843 176.117 0.044 0.000 1.082 72 I CA -0.546 60.783 61.300 0.048 0.000 1.167 72 I CB 0.701 38.742 38.000 0.067 0.000 1.312 72 I HN 0.019 nan 8.210 nan 0.000 0.493 73 V N 6.521 126.456 119.914 0.034 0.000 2.720 73 V HA 0.235 4.355 4.120 0.000 0.000 0.307 73 V C 0.625 176.739 176.094 0.033 0.000 1.071 73 V CA 0.407 62.727 62.300 0.033 0.000 1.199 73 V CB 0.116 31.954 31.823 0.025 0.000 0.900 73 V HN 0.875 nan 8.190 nan 0.000 0.494 74 T N -0.102 114.473 114.554 0.035 0.000 2.893 74 T HA 0.294 4.644 4.350 0.000 0.000 0.337 74 T C -0.453 174.267 174.700 0.033 0.000 1.587 74 T CA -0.430 61.690 62.100 0.032 0.000 1.066 74 T CB 1.714 70.602 68.868 0.033 0.000 1.414 74 T HN 0.717 nan 8.240 nan 0.000 0.488 75 D N 0.063 120.480 120.400 0.028 0.000 2.395 75 D HA 0.390 5.030 4.640 0.000 0.000 0.226 75 D C 0.685 177.003 176.300 0.030 0.000 1.146 75 D CA -0.393 53.624 54.000 0.027 0.000 0.830 75 D CB -0.169 40.644 40.800 0.021 0.000 0.958 75 D HN 0.829 nan 8.370 nan 0.000 0.501 76 A N 0.197 123.037 122.820 0.034 0.000 2.293 76 A HA 0.502 4.822 4.320 0.000 0.000 0.302 76 A C 1.119 178.733 177.584 0.049 0.000 1.119 76 A CA -0.669 51.390 52.037 0.037 0.000 0.823 76 A CB 0.705 19.725 19.000 0.033 0.000 1.097 76 A HN 0.093 nan 8.150 nan 0.000 0.491 77 I N 0.301 120.901 120.570 0.051 0.000 2.406 77 I HA -0.053 4.117 4.170 0.000 0.000 0.249 77 I C 1.666 177.823 176.117 0.067 0.000 1.122 77 I CA 1.556 62.892 61.300 0.061 0.000 1.431 77 I CB -0.085 37.949 38.000 0.055 0.000 1.087 77 I HN 0.819 nan 8.210 nan 0.000 0.424 78 T N -2.280 112.319 114.554 0.075 0.000 2.912 78 T HA 0.290 4.640 4.350 0.000 0.000 0.280 78 T C 0.229 175.001 174.700 0.121 0.000 0.989 78 T CA -0.624 61.541 62.100 0.109 0.000 0.995 78 T CB 1.187 70.159 68.868 0.174 0.000 1.077 78 T HN -0.111 nan 8.240 nan 0.000 0.531 79 T N 3.676 118.334 114.554 0.174 0.000 2.832 79 T HA 0.455 4.805 4.350 0.000 0.000 0.296 79 T C -2.358 172.422 174.700 0.134 0.000 0.968 79 T CA -0.630 61.562 62.100 0.152 0.000 1.107 79 T CB 0.589 69.551 68.868 0.157 0.000 0.916 79 T HN 0.537 nan 8.240 nan 0.000 0.517 80 P HA 0.299 nan 4.420 nan 0.000 0.280 80 P C -0.825 176.459 177.300 -0.027 0.000 1.244 80 P CA -0.565 62.527 63.100 -0.014 0.000 0.784 80 P CB 0.499 32.199 31.700 0.001 0.000 0.913 81 V N 4.187 124.034 119.914 -0.112 0.000 2.455 81 V HA 0.081 4.201 4.120 0.000 0.000 0.273 81 V C 0.458 176.515 176.094 -0.061 0.000 1.045 81 V CA -0.271 61.970 62.300 -0.099 0.000 0.976 81 V CB 1.050 32.757 31.823 -0.192 0.000 0.993 81 V HN 0.257 nan 8.190 nan 0.000 0.475 82 V N 5.776 125.672 119.914 -0.030 0.000 2.288 82 V HA 0.275 4.395 4.120 0.000 0.000 0.266 82 V C 0.424 176.486 176.094 -0.054 0.000 1.048 82 V CA -0.584 61.703 62.300 -0.022 0.000 0.842 82 V CB 0.698 32.540 31.823 0.031 0.000 1.064 82 V HN 0.816 nan 8.190 nan 0.000 0.472 83 N N 3.343 122.001 118.700 -0.071 0.000 2.968 83 N HA 0.183 4.923 4.740 0.000 0.000 0.271 83 N C -0.023 175.416 175.510 -0.119 0.000 1.174 83 N CA 0.170 53.165 53.050 -0.091 0.000 1.096 83 N CB 1.235 39.674 38.487 -0.080 0.000 1.403 83 N HN 0.604 nan 8.380 nan 0.000 0.522 84 T N -1.108 113.343 114.554 -0.172 0.000 2.900 84 T HA 0.289 4.639 4.350 0.000 0.000 0.295 84 T C 1.089 175.583 174.700 -0.344 0.000 1.044 84 T CA -0.575 61.369 62.100 -0.261 0.000 0.995 84 T CB 0.998 69.649 68.868 -0.362 0.000 1.072 84 T HN 0.292 nan 8.240 nan 0.000 0.473 85 S N 2.110 117.615 115.700 -0.326 0.000 2.492 85 S HA 0.620 5.090 4.470 0.000 0.000 0.218 85 S C 0.716 175.049 174.600 -0.445 0.000 1.016 85 S CA 0.205 58.188 58.200 -0.362 0.000 0.916 85 S CB 0.177 63.253 63.200 -0.206 0.000 0.791 85 S HN 1.005 nan 8.310 nan 0.000 0.513 86 A N 0.004 122.583 122.820 -0.402 0.000 2.564 86 A HA 0.790 5.110 4.320 0.000 0.000 0.288 86 A C -2.033 175.209 177.584 -0.570 0.000 1.164 86 A CA -0.910 50.966 52.037 -0.268 0.000 0.712 86 A CB 0.759 19.807 19.000 0.080 0.000 1.303 86 A HN 0.331 nan 8.150 nan 0.000 0.418 87 Y N -0.168 120.132 120.300 0.001 0.000 2.391 87 Y HA 0.550 5.100 4.550 0.000 0.000 0.341 87 Y C -0.108 175.638 175.900 -0.256 0.000 0.965 87 Y CA -0.711 57.281 58.100 -0.180 0.000 1.067 87 Y CB 1.592 39.872 38.460 -0.300 0.000 1.199 87 Y HN 0.735 nan 8.280 nan 0.000 0.450 88 F N 0.500 120.365 119.950 -0.142 0.000 2.380 88 F HA 0.865 5.392 4.527 0.000 0.000 0.319 88 F C -1.450 174.106 175.800 -0.407 0.000 1.113 88 F CA -1.683 56.242 58.000 -0.125 0.000 1.056 88 F CB 0.647 39.635 39.000 -0.021 0.000 1.289 88 F HN 0.166 nan 8.300 nan 0.000 0.515 89 F N 0.721 120.845 119.950 0.288 0.000 2.551 89 F HA 0.403 4.930 4.527 0.000 0.000 0.316 89 F C 1.064 177.041 175.800 0.295 0.000 1.089 89 F CA -0.938 57.158 58.000 0.161 0.000 0.915 89 F CB 1.563 40.610 39.000 0.078 0.000 1.186 89 F HN 0.484 nan 8.300 nan 0.000 0.456 90 N N 1.530 120.460 118.700 0.382 0.000 2.188 90 N HA -0.099 4.641 4.740 0.000 0.000 0.184 90 N C -0.322 175.309 175.510 0.202 0.000 1.018 90 N CA 1.144 54.362 53.050 0.280 0.000 0.858 90 N CB 0.082 38.690 38.487 0.203 0.000 0.989 90 N HN 0.626 nan 8.380 nan 0.000 0.426 91 K N -2.429 118.090 120.400 0.199 0.000 2.587 91 K HA 0.333 4.653 4.320 0.000 0.000 0.276 91 K C 0.030 176.694 176.600 0.107 0.000 0.956 91 K CA -0.598 55.767 56.287 0.130 0.000 0.857 91 K CB 0.813 33.369 32.500 0.093 0.000 1.431 91 K HN -0.390 nan 8.250 nan 0.000 0.420 92 T N 0.337 114.928 114.554 0.062 0.000 2.760 92 T HA -0.269 4.081 4.350 0.000 0.000 0.269 92 T C 1.803 176.510 174.700 0.012 0.000 1.047 92 T CA 2.397 64.507 62.100 0.017 0.000 1.139 92 T CB -0.273 68.602 68.868 0.010 0.000 0.855 92 T HN 0.717 nan 8.240 nan 0.000 0.471 93 S N 1.110 116.831 115.700 0.035 0.000 2.353 93 S HA -0.194 4.276 4.470 0.000 0.000 0.222 93 S C 1.970 176.600 174.600 0.050 0.000 1.035 93 S CA 1.690 59.911 58.200 0.035 0.000 1.025 93 S CB -0.323 62.902 63.200 0.042 0.000 0.902 93 S HN 0.635 nan 8.310 nan 0.000 0.440 94 E N 0.369 120.622 120.200 0.088 0.000 2.110 94 E HA -0.118 4.232 4.350 0.000 0.000 0.193 94 E C 2.102 178.789 176.600 0.146 0.000 0.988 94 E CA 1.212 57.697 56.400 0.142 0.000 0.804 94 E CB -0.334 29.489 29.700 0.205 0.000 0.745 94 E HN 0.479 nan 8.360 nan 0.000 0.458 95 L N 1.193 122.415 121.223 -0.002 0.000 2.079 95 L HA -0.175 4.165 4.340 0.000 0.000 0.210 95 L C 1.955 178.775 176.870 -0.084 0.000 1.081 95 L CA 1.585 56.222 54.840 -0.337 0.000 0.752 95 L CB -0.252 41.499 42.059 -0.514 0.000 0.896 95 L HN 0.102 nan 8.230 nan 0.000 0.433 96 I N -0.627 119.921 120.570 -0.037 0.000 2.252 96 I HA -0.237 3.933 4.170 0.000 0.000 0.245 96 I C 2.098 178.215 176.117 0.000 0.000 1.102 96 I CA 1.132 62.417 61.300 -0.025 0.000 1.385 96 I CB -0.540 37.448 38.000 -0.019 0.000 1.064 96 I HN 0.240 nan 8.210 nan 0.000 0.414 97 D N 0.830 121.257 120.400 0.044 0.000 2.116 97 D HA -0.255 4.385 4.640 0.000 0.000 0.193 97 D C 1.930 178.276 176.300 0.078 0.000 0.998 97 D CA 1.498 55.533 54.000 0.058 0.000 0.836 97 D CB -0.402 40.451 40.800 0.088 0.000 0.951 97 D HN 0.322 nan 8.370 nan 0.000 0.449 98 F N 1.623 121.585 119.950 0.019 0.000 2.171 98 F HA -0.133 4.394 4.527 0.000 0.000 0.300 98 F C 1.818 177.621 175.800 0.005 0.000 1.090 98 F CA 1.148 59.175 58.000 0.045 0.000 1.293 98 F CB 0.051 39.154 39.000 0.171 0.000 1.013 98 F HN -0.243 nan 8.300 nan 0.000 0.486 99 K N 0.815 121.011 120.400 -0.340 0.000 2.288 99 K HA -0.054 4.266 4.320 0.000 0.000 0.201 99 K C 0.970 177.392 176.600 -0.298 0.000 1.048 99 K CA 0.934 56.959 56.287 -0.437 0.000 0.956 99 K CB -0.347 32.045 32.500 -0.180 0.000 0.746 99 K HN 0.524 nan 8.250 nan 0.000 0.461 100 E N 0.734 120.820 120.200 -0.191 0.000 2.423 100 E HA 0.045 4.395 4.350 0.000 0.000 0.198 100 E C -0.546 175.986 176.600 -0.115 0.000 1.038 100 E CA -0.239 56.086 56.400 -0.125 0.000 1.011 100 E CB 0.329 29.988 29.700 -0.069 0.000 1.118 100 E HN -0.077 nan 8.360 nan 0.000 0.451 101 K N 0.363 120.661 120.400 -0.171 0.000 3.016 101 K HA -0.232 4.088 4.320 0.000 0.000 0.262 101 K C 0.695 177.266 176.600 -0.048 0.000 1.043 101 K CA 0.496 56.712 56.287 -0.118 0.000 0.761 101 K CB -1.175 31.269 32.500 -0.094 0.000 1.230 101 K HN 0.171 nan 8.250 nan 0.000 0.485 102 R N -0.683 119.804 120.500 -0.022 0.000 2.335 102 R HA 0.179 4.519 4.340 0.000 0.000 0.210 102 R C 0.646 176.971 176.300 0.042 0.000 0.892 102 R CA -0.043 56.062 56.100 0.009 0.000 1.048 102 R CB 0.623 30.929 30.300 0.010 0.000 1.067 102 R HN 0.173 nan 8.270 nan 0.000 0.524 103 R N 0.127 120.679 120.500 0.086 0.000 2.808 103 R HA 0.567 4.907 4.340 0.000 0.000 0.272 103 R C -1.844 174.571 176.300 0.191 0.000 0.995 103 R CA -0.509 55.667 56.100 0.127 0.000 0.917 103 R CB 1.988 32.393 30.300 0.176 0.000 1.217 103 R HN 0.013 nan 8.270 nan 0.000 0.471 104 A N 1.295 124.170 122.820 0.091 0.000 2.312 104 A HA 0.684 5.004 4.320 0.000 0.000 0.326 104 A C -0.913 176.595 177.584 -0.127 0.000 1.172 104 A CA -0.350 51.705 52.037 0.031 0.000 0.821 104 A CB 1.514 20.456 19.000 -0.097 0.000 1.166 104 A HN 0.645 nan 8.150 nan 0.000 0.493 105 S N 0.443 116.003 115.700 -0.234 0.000 2.608 105 S HA 0.465 4.935 4.470 0.000 0.000 0.285 105 S C -0.696 173.569 174.600 -0.559 0.000 1.108 105 S CA -0.509 57.312 58.200 -0.632 0.000 0.858 105 S CB 0.110 62.802 63.200 -0.847 0.000 1.077 105 S HN 0.546 nan 8.310 nan 0.000 0.450 106 F N 2.346 121.993 119.950 -0.504 0.000 2.615 106 F HA 0.318 4.845 4.527 0.000 0.000 0.297 106 F C 2.034 177.803 175.800 -0.050 0.000 1.124 106 F CA 0.989 58.788 58.000 -0.334 0.000 1.451 106 F CB -0.286 38.282 39.000 -0.721 0.000 1.103 106 F HN 0.952 nan 8.300 nan 0.000 0.569 107 E N -0.667 119.527 120.200 -0.009 0.000 4.179 107 E HA -0.403 3.947 4.350 0.000 0.000 0.195 107 E C -0.306 176.639 176.600 0.575 0.000 1.268 107 E CA 1.977 58.539 56.400 0.271 0.000 2.263 107 E CB -1.249 28.693 29.700 0.403 0.000 1.863 107 E HN 0.312 nan 8.360 nan 0.000 0.334 108 Y N 0.003 120.513 120.300 0.349 0.000 2.468 108 Y HA 0.527 5.077 4.550 0.000 0.000 0.342 108 Y C 0.987 176.907 175.900 0.033 0.000 1.021 108 Y CA 0.094 58.230 58.100 0.060 0.000 1.079 108 Y CB 1.886 40.144 38.460 -0.335 0.000 1.226 108 Y HN 0.200 nan 8.280 nan 0.000 0.460 109 G N 3.483 111.951 108.800 -0.553 0.000 2.501 109 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 109 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 109 G C 1.434 176.073 174.900 -0.435 0.000 1.114 109 G CA 0.416 45.271 45.100 -0.409 0.000 0.757 109 G HN 0.633 nan 8.290 nan 0.000 0.559 110 R N -0.947 119.153 120.500 -0.667 0.000 2.299 110 R HA 0.054 4.394 4.340 0.000 0.000 0.197 110 R C 0.889 177.055 176.300 -0.223 0.000 0.971 110 R CA 0.353 56.210 56.100 -0.405 0.000 1.030 110 R CB 0.051 30.154 30.300 -0.327 0.000 0.932 110 R HN 0.482 nan 8.270 nan 0.000 0.477 111 Y N -1.538 118.706 120.300 -0.093 0.000 2.449 111 Y HA 0.412 4.962 4.550 0.000 0.000 0.254 111 Y C 1.014 176.923 175.900 0.014 0.000 1.140 111 Y CA -0.037 57.916 58.100 -0.245 0.000 1.272 111 Y CB 0.963 39.295 38.460 -0.213 0.000 1.114 111 Y HN 0.064 nan 8.280 nan 0.000 0.525 112 G N -0.094 108.719 108.800 0.022 0.000 2.337 112 G HA2 0.262 4.222 3.960 0.000 0.000 0.298 112 G HA3 0.262 4.222 3.960 0.000 0.000 0.298 112 G C -2.047 172.402 174.900 -0.753 0.000 1.335 112 G CA -0.923 43.984 45.100 -0.322 0.000 0.875 112 G HN 0.036 nan 8.290 nan 0.000 0.579 113 N N -0.131 117.829 118.700 -1.233 0.000 2.647 113 N HA 0.356 5.096 4.740 0.000 0.000 0.259 113 N C -2.197 172.916 175.510 -0.663 0.000 1.098 113 N CA -0.933 51.628 53.050 -0.814 0.000 0.984 113 N CB 2.843 41.165 38.487 -0.275 0.000 1.683 113 N HN 0.169 nan 8.380 nan 0.000 0.501 114 P HA -0.138 nan 4.420 nan 0.000 0.216 114 P C 1.168 178.484 177.300 0.027 0.000 1.153 114 P CA 1.778 64.925 63.100 0.078 0.000 0.858 114 P CB 0.035 31.842 31.700 0.178 0.000 0.789 115 T N -2.343 112.212 114.554 0.001 0.000 3.118 115 T HA 0.005 4.355 4.350 0.000 0.000 0.260 115 T C 1.484 176.183 174.700 -0.001 0.000 1.139 115 T CA 1.437 63.551 62.100 0.024 0.000 1.085 115 T CB -0.787 68.103 68.868 0.038 0.000 0.934 115 T HN 0.044 nan 8.240 nan 0.000 0.518 116 T N 0.937 115.457 114.554 -0.056 0.000 3.033 116 T HA 0.063 4.413 4.350 0.000 0.000 0.248 116 T C 2.072 176.747 174.700 -0.041 0.000 1.040 116 T CA 1.078 63.142 62.100 -0.060 0.000 1.133 116 T CB -0.085 68.723 68.868 -0.099 0.000 0.895 116 T HN 0.419 nan 8.240 nan 0.000 0.465 117 V N 0.766 120.660 119.914 -0.033 0.000 2.392 117 V HA -0.127 3.993 4.120 0.000 0.000 0.249 117 V C 2.408 178.514 176.094 0.020 0.000 1.059 117 V CA 1.242 63.559 62.300 0.028 0.000 1.051 117 V CB -1.636 30.263 31.823 0.126 0.000 0.658 117 V HN 0.272 nan 8.190 nan 0.000 0.455 118 V N 0.428 120.353 119.914 0.018 0.000 2.278 118 V HA -0.284 3.836 4.120 0.000 0.000 0.251 118 V C 2.596 178.666 176.094 -0.040 0.000 1.062 118 V CA 2.666 64.966 62.300 0.000 0.000 1.038 118 V CB -0.808 31.022 31.823 0.011 0.000 0.646 118 V HN 0.599 nan 8.190 nan 0.000 0.447 119 L N -0.195 121.002 121.223 -0.043 0.000 2.141 119 L HA -0.116 4.224 4.340 0.000 0.000 0.209 119 L C 2.300 179.131 176.870 -0.064 0.000 1.094 119 L CA 1.824 56.625 54.840 -0.065 0.000 0.763 119 L CB -0.696 41.327 42.059 -0.061 0.000 0.908 119 L HN 0.366 nan 8.230 nan 0.000 0.437 120 E N -0.496 119.680 120.200 -0.041 0.000 2.072 120 E HA -0.215 4.135 4.350 0.000 0.000 0.191 120 E C 1.977 178.553 176.600 -0.040 0.000 0.985 120 E CA 1.501 57.882 56.400 -0.032 0.000 0.801 120 E CB -0.022 29.676 29.700 -0.003 0.000 0.750 120 E HN 0.634 nan 8.360 nan 0.000 0.452 121 E N 0.514 120.691 120.200 -0.039 0.000 2.152 121 E HA -0.147 4.203 4.350 0.000 0.000 0.192 121 E C 1.980 178.499 176.600 -0.135 0.000 0.983 121 E CA 0.520 56.884 56.400 -0.059 0.000 0.818 121 E CB 0.052 29.732 29.700 -0.034 0.000 0.758 121 E HN 0.064 nan 8.360 nan 0.000 0.467 122 K N 1.099 121.412 120.400 -0.146 0.000 2.057 122 K HA -0.103 4.217 4.320 0.000 0.000 0.206 122 K C 1.986 178.492 176.600 -0.156 0.000 1.050 122 K CA 0.940 57.114 56.287 -0.187 0.000 0.935 122 K CB 0.042 32.447 32.500 -0.157 0.000 0.715 122 K HN 0.033 nan 8.250 nan 0.000 0.439 123 I N 0.372 120.869 120.570 -0.122 0.000 2.500 123 I HA -0.177 3.993 4.170 0.000 0.000 0.252 123 I C 2.103 178.162 176.117 -0.096 0.000 1.142 123 I CA 0.571 61.800 61.300 -0.119 0.000 1.451 123 I CB 0.054 37.987 38.000 -0.113 0.000 1.093 123 I HN 0.124 nan 8.210 nan 0.000 0.430 124 S N 0.505 116.158 115.700 -0.078 0.000 2.382 124 S HA -0.154 4.316 4.470 0.000 0.000 0.228 124 S C 2.208 176.777 174.600 -0.053 0.000 1.027 124 S CA 1.369 59.539 58.200 -0.049 0.000 0.991 124 S CB -0.183 62.999 63.200 -0.030 0.000 0.823 124 S HN 0.537 nan 8.310 nan 0.000 0.469 125 A N 1.355 124.122 122.820 -0.088 0.000 1.855 125 A HA 0.034 4.354 4.320 0.000 0.000 0.215 125 A C 2.097 179.638 177.584 -0.072 0.000 1.191 125 A CA 1.034 53.020 52.037 -0.085 0.000 0.613 125 A CB -0.815 18.081 19.000 -0.173 0.000 0.829 125 A HN 0.444 nan 8.150 nan 0.000 0.442 126 L N -0.364 120.802 121.223 -0.094 0.000 2.013 126 L HA -0.211 4.129 4.340 0.000 0.000 0.212 126 L C 2.411 179.245 176.870 -0.060 0.000 1.073 126 L CA 1.616 56.405 54.840 -0.085 0.000 0.753 126 L CB -0.505 41.488 42.059 -0.109 0.000 0.890 126 L HN 0.426 nan 8.230 nan 0.000 0.432 127 E N -0.214 119.953 120.200 -0.055 0.000 2.482 127 E HA -0.021 4.329 4.350 0.000 0.000 0.196 127 E C 1.330 177.924 176.600 -0.009 0.000 1.047 127 E CA 0.758 57.144 56.400 -0.022 0.000 0.869 127 E CB 0.060 29.755 29.700 -0.009 0.000 0.836 127 E HN 0.561 nan 8.360 nan 0.000 0.520 128 G N 1.661 110.451 108.800 -0.017 0.000 2.249 128 G HA2 -0.293 3.667 3.960 0.000 0.000 0.273 128 G HA3 -0.293 3.667 3.960 0.000 0.000 0.273 128 G C 0.408 175.311 174.900 0.004 0.000 1.036 128 G CA 0.454 45.551 45.100 -0.005 0.000 0.824 128 G HN 0.490 nan 8.290 nan 0.000 0.504 129 A N -1.050 121.771 122.820 0.002 0.000 2.257 129 A HA 0.805 5.125 4.320 0.000 0.000 0.289 129 A C 1.074 178.665 177.584 0.012 0.000 1.095 129 A CA 0.653 52.696 52.037 0.010 0.000 0.836 129 A CB 0.682 19.688 19.000 0.011 0.000 1.111 129 A HN 0.411 nan 8.150 nan 0.000 0.497 130 E N -0.914 119.296 120.200 0.016 0.000 2.318 130 E HA 0.133 4.483 4.350 0.000 0.000 0.193 130 E C 0.115 176.727 176.600 0.019 0.000 0.998 130 E CA 0.818 57.229 56.400 0.018 0.000 0.859 130 E CB 0.193 29.903 29.700 0.017 0.000 0.812 130 E HN 0.608 nan 8.360 nan 0.000 0.492 131 S N -1.333 114.376 115.700 0.015 0.000 2.586 131 S HA 0.306 4.776 4.470 0.000 0.000 0.277 131 S C -1.271 173.333 174.600 0.007 0.000 1.131 131 S CA -0.805 57.404 58.200 0.015 0.000 0.848 131 S CB 1.777 64.989 63.200 0.020 0.000 1.091 131 S HN -0.041 nan 8.310 nan 0.000 0.453 132 T N 2.780 117.335 114.554 0.002 0.000 2.900 132 T HA 0.714 5.064 4.350 0.000 0.000 0.295 132 T C -1.505 173.184 174.700 -0.017 0.000 1.044 132 T CA -0.448 61.646 62.100 -0.010 0.000 0.995 132 T CB 1.432 70.286 68.868 -0.023 0.000 1.072 132 T HN 0.697 nan 8.240 nan 0.000 0.473 133 L N 2.969 124.169 121.223 -0.039 0.000 2.385 133 L HA 0.763 5.103 4.340 0.000 0.000 0.273 133 L C -1.798 175.010 176.870 -0.103 0.000 0.990 133 L CA -0.604 54.192 54.840 -0.074 0.000 0.821 133 L CB 1.309 43.300 42.059 -0.113 0.000 1.279 133 L HN 0.573 nan 8.230 nan 0.000 0.412 134 L N 5.294 126.453 121.223 -0.107 0.000 2.322 134 L HA 0.639 4.979 4.340 0.000 0.000 0.281 134 L C -0.314 176.476 176.870 -0.133 0.000 1.014 134 L CA 0.005 54.787 54.840 -0.098 0.000 0.815 134 L CB 1.838 43.864 42.059 -0.055 0.000 1.247 134 L HN 0.741 nan 8.230 nan 0.000 0.421 135 M N 0.925 120.455 119.600 -0.116 0.000 2.821 135 M HA 0.517 4.997 4.480 0.000 0.000 0.294 135 M C 0.963 177.256 176.300 -0.012 0.000 1.195 135 M CA -0.316 54.945 55.300 -0.066 0.000 0.784 135 M CB 1.494 34.029 32.600 -0.109 0.000 1.755 135 M HN 0.539 nan 8.290 nan 0.000 0.477 136 A N -0.136 122.699 122.820 0.025 0.000 2.067 136 A HA 0.138 4.458 4.320 0.000 0.000 0.219 136 A C 0.669 178.236 177.584 -0.029 0.000 1.158 136 A CA 1.675 53.713 52.037 0.002 0.000 0.661 136 A CB -0.521 18.487 19.000 0.014 0.000 0.801 136 A HN 0.803 nan 8.150 nan 0.000 0.452 137 S N -4.957 110.719 115.700 -0.041 0.000 2.636 137 S HA 0.499 4.969 4.470 0.000 0.000 0.266 137 S C 0.913 175.468 174.600 -0.076 0.000 1.147 137 S CA 0.180 58.343 58.200 -0.063 0.000 0.815 137 S CB 0.663 63.826 63.200 -0.061 0.000 1.119 137 S HN 0.763 nan 8.310 nan 0.000 0.470 138 G N 0.685 109.427 108.800 -0.096 0.000 2.418 138 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 138 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 138 G C 1.192 176.032 174.900 -0.099 0.000 1.158 138 G CA 1.023 46.062 45.100 -0.102 0.000 0.771 138 G HN 0.523 nan 8.290 nan 0.000 0.545 139 M N 0.330 119.872 119.600 -0.096 0.000 2.159 139 M HA -0.021 4.459 4.480 0.000 0.000 0.263 139 M C 2.670 178.881 176.300 -0.149 0.000 1.063 139 M CA 0.480 55.720 55.300 -0.100 0.000 1.110 139 M CB -1.459 31.108 32.600 -0.054 0.000 1.374 139 M HN 0.385 nan 8.290 nan 0.000 0.411 140 C N 0.303 119.538 119.300 -0.109 0.000 2.429 140 C HA -0.099 4.361 4.460 0.000 0.000 0.277 140 C C 2.893 177.814 174.990 -0.114 0.000 1.262 140 C CA 1.271 60.230 59.018 -0.098 0.000 1.733 140 C CB -1.210 26.506 27.740 -0.040 0.000 2.010 140 C HN 0.595 nan 8.230 nan 0.000 0.483 141 A N 0.804 123.561 122.820 -0.106 0.000 1.851 141 A HA -0.134 4.186 4.320 0.000 0.000 0.216 141 A C 2.342 179.855 177.584 -0.118 0.000 1.195 141 A CA 2.736 54.712 52.037 -0.101 0.000 0.622 141 A CB -1.205 17.752 19.000 -0.071 0.000 0.831 141 A HN 0.713 nan 8.150 nan 0.000 0.444 142 S N -0.249 115.368 115.700 -0.139 0.000 2.351 142 S HA -0.198 4.272 4.470 0.000 0.000 0.220 142 S C 2.001 176.406 174.600 -0.325 0.000 1.035 142 S CA 1.884 59.957 58.200 -0.212 0.000 1.031 142 S CB -1.217 61.849 63.200 -0.224 0.000 0.928 142 S HN 0.629 nan 8.310 nan 0.000 0.433 143 T N 2.691 116.971 114.554 -0.457 0.000 2.565 143 T HA -0.154 4.196 4.350 0.000 0.000 0.265 143 T C 1.982 176.504 174.700 -0.297 0.000 1.082 143 T CA 1.916 63.589 62.100 -0.711 0.000 1.173 143 T CB -0.806 67.666 68.868 -0.659 0.000 0.864 143 T HN 0.228 nan 8.240 nan 0.000 0.425 144 V N 2.100 121.919 119.914 -0.158 0.000 2.332 144 V HA -0.235 3.885 4.120 0.000 0.000 0.248 144 V C 2.481 178.558 176.094 -0.029 0.000 1.055 144 V CA 2.128 64.404 62.300 -0.040 0.000 1.038 144 V CB -0.744 31.079 31.823 -0.000 0.000 0.651 144 V HN 0.519 nan 8.190 nan 0.000 0.450 145 M N -0.524 119.038 119.600 -0.063 0.000 2.080 145 M HA -0.212 4.268 4.480 0.000 0.000 0.260 145 M C 2.181 178.469 176.300 -0.020 0.000 1.068 145 M CA 2.157 57.434 55.300 -0.038 0.000 1.109 145 M CB -0.324 32.249 32.600 -0.044 0.000 1.342 145 M HN 0.309 nan 8.290 nan 0.000 0.405 146 L N 0.287 121.485 121.223 -0.042 0.000 1.994 146 L HA -0.228 4.112 4.340 0.000 0.000 0.208 146 L C 2.467 179.386 176.870 0.081 0.000 1.071 146 L CA 1.135 55.988 54.840 0.021 0.000 0.745 146 L CB -0.687 41.428 42.059 0.093 0.000 0.892 146 L HN 0.351 nan 8.230 nan 0.000 0.431 147 L N -0.592 120.706 121.223 0.124 0.000 2.265 147 L HA -0.184 4.156 4.340 0.000 0.000 0.215 147 L C 2.493 179.404 176.870 0.069 0.000 1.117 147 L CA 0.877 55.789 54.840 0.121 0.000 0.782 147 L CB -0.485 41.667 42.059 0.155 0.000 0.914 147 L HN 0.276 nan 8.230 nan 0.000 0.441 148 A N -0.961 121.889 122.820 0.050 0.000 2.014 148 A HA 0.141 4.461 4.320 0.000 0.000 0.210 148 A C 2.047 179.651 177.584 0.033 0.000 1.188 148 A CA 0.325 52.385 52.037 0.037 0.000 0.731 148 A CB 0.023 19.040 19.000 0.028 0.000 0.858 148 A HN 0.308 nan 8.150 nan 0.000 0.464 149 L N -0.527 120.716 121.223 0.035 0.000 2.286 149 L HA 0.136 4.476 4.340 0.000 0.000 0.203 149 L C 0.142 177.038 176.870 0.043 0.000 1.068 149 L CA 0.167 55.030 54.840 0.038 0.000 0.811 149 L CB -0.015 42.070 42.059 0.043 0.000 0.989 149 L HN 0.021 nan 8.230 nan 0.000 0.467 150 V N 2.184 122.124 119.914 0.043 0.000 2.488 150 V HA 0.196 4.316 4.120 0.000 0.000 0.277 150 V C -1.961 174.156 176.094 0.038 0.000 1.046 150 V CA -1.268 61.058 62.300 0.043 0.000 0.986 150 V CB 0.559 32.403 31.823 0.036 0.000 0.989 150 V HN 0.059 nan 8.190 nan 0.000 0.475 151 P HA 0.417 nan 4.420 nan 0.000 0.278 151 P C -0.553 176.764 177.300 0.029 0.000 1.266 151 P CA -0.599 62.520 63.100 0.033 0.000 0.807 151 P CB 0.683 32.404 31.700 0.034 0.000 1.094 152 A N 0.519 123.353 122.820 0.023 0.000 2.511 152 A HA 0.437 4.757 4.320 0.000 0.000 0.242 152 A C 1.455 179.054 177.584 0.024 0.000 1.069 152 A CA 0.710 52.757 52.037 0.017 0.000 0.763 152 A CB -1.551 17.457 19.000 0.013 0.000 1.001 152 A HN 0.897 nan 8.150 nan 0.000 0.498 153 G N 1.570 110.385 108.800 0.025 0.000 2.212 153 G HA2 -0.064 3.896 3.960 0.000 0.000 0.266 153 G HA3 -0.064 3.896 3.960 0.000 0.000 0.266 153 G C 1.012 175.947 174.900 0.059 0.000 0.978 153 G CA 0.736 45.857 45.100 0.036 0.000 0.632 153 G HN 1.943 nan 8.290 nan 0.000 0.537 154 G N -0.902 107.934 108.800 0.060 0.000 2.651 154 G HA2 0.494 4.454 3.960 0.000 0.000 0.260 154 G HA3 0.494 4.454 3.960 0.000 0.000 0.260 154 G C -0.320 174.660 174.900 0.134 0.000 1.216 154 G CA 0.356 45.508 45.100 0.088 0.000 0.913 154 G HN 0.750 nan 8.290 nan 0.000 0.535 155 H N -1.319 117.777 119.070 0.043 0.000 2.569 155 H HA 0.700 5.256 4.556 0.000 0.000 0.357 155 H C -0.717 174.655 175.328 0.073 0.000 1.153 155 H CA -0.777 55.302 56.048 0.052 0.000 1.193 155 H CB 1.526 31.319 29.762 0.052 0.000 1.602 155 H HN 0.317 nan 8.280 nan 0.000 0.523 156 I N 3.884 124.202 120.570 -0.420 0.000 2.828 156 I HA 0.415 4.585 4.170 0.000 0.000 0.302 156 I C -1.219 174.803 176.117 -0.159 0.000 1.101 156 I CA -1.062 60.143 61.300 -0.159 0.000 1.031 156 I CB 2.056 40.005 38.000 -0.085 0.000 1.231 156 I HN 0.347 nan 8.210 nan 0.000 0.427 157 V N 4.281 124.266 119.914 0.118 0.000 2.531 157 V HA 0.625 4.745 4.120 0.000 0.000 0.301 157 V C -0.205 176.114 176.094 0.375 0.000 1.034 157 V CA -0.330 62.130 62.300 0.267 0.000 0.865 157 V CB 1.794 33.845 31.823 0.380 0.000 0.995 157 V HN 0.898 nan 8.190 nan 0.000 0.424 158 T N -0.078 114.647 114.554 0.285 0.000 2.812 158 T HA 0.687 5.037 4.350 0.000 0.000 0.294 158 T C -0.083 174.753 174.700 0.226 0.000 1.159 158 T CA -0.233 61.992 62.100 0.209 0.000 1.008 158 T CB 1.938 70.916 68.868 0.183 0.000 1.289 158 T HN 0.781 nan 8.240 nan 0.000 0.514 159 T N -1.668 112.975 114.554 0.149 0.000 2.862 159 T HA 0.435 4.785 4.350 0.000 0.000 0.276 159 T C 1.544 176.280 174.700 0.060 0.000 0.974 159 T CA 0.218 62.394 62.100 0.126 0.000 0.966 159 T CB 0.615 69.541 68.868 0.097 0.000 1.072 159 T HN 0.969 nan 8.240 nan 0.000 0.538 160 T N -2.239 112.331 114.554 0.027 0.000 3.067 160 T HA 0.081 4.431 4.350 0.000 0.000 0.261 160 T C 0.837 175.424 174.700 -0.188 0.000 1.110 160 T CA 0.655 62.696 62.100 -0.098 0.000 1.113 160 T CB -0.409 68.446 68.868 -0.023 0.000 0.917 160 T HN 0.616 nan 8.240 nan 0.000 0.499 161 D N 0.364 120.736 120.400 -0.046 0.000 2.328 161 D HA 0.239 4.879 4.640 0.000 0.000 0.221 161 D C 0.494 176.813 176.300 0.032 0.000 1.072 161 D CA -0.264 53.732 54.000 -0.006 0.000 0.850 161 D CB -0.438 40.396 40.800 0.057 0.000 0.922 161 D HN 0.393 nan 8.370 nan 0.000 0.516 162 C N 1.240 120.561 119.300 0.035 0.000 2.674 162 C HA -0.142 4.318 4.460 0.000 0.000 0.405 162 C C 0.582 175.674 174.990 0.170 0.000 1.285 162 C CA -0.232 58.860 59.018 0.123 0.000 1.845 162 C CB -0.460 27.363 27.740 0.138 0.000 2.689 162 C HN 0.349 nan 8.230 nan 0.000 0.643 163 Y N 4.119 124.492 120.300 0.122 0.000 2.620 163 Y HA 0.180 4.730 4.550 0.000 0.000 0.330 163 Y C 1.391 177.342 175.900 0.086 0.000 1.186 163 Y CA 0.550 58.721 58.100 0.118 0.000 1.467 163 Y CB 0.221 38.761 38.460 0.134 0.000 1.262 163 Y HN 0.824 nan 8.280 nan 0.000 0.550 164 R N 3.727 123.936 120.500 -0.485 0.000 2.154 164 R HA -0.307 4.033 4.340 0.000 0.000 0.236 164 R C 1.972 178.050 176.300 -0.369 0.000 1.121 164 R CA 2.841 58.690 56.100 -0.418 0.000 0.915 164 R CB -0.239 29.731 30.300 -0.550 0.000 0.856 164 R HN 0.778 nan 8.270 nan 0.000 0.431 165 K N -0.786 119.261 120.400 -0.588 0.000 2.059 165 K HA -0.144 4.176 4.320 0.000 0.000 0.212 165 K C 2.054 178.657 176.600 0.006 0.000 1.050 165 K CA 2.469 58.636 56.287 -0.201 0.000 0.927 165 K CB -0.455 32.008 32.500 -0.061 0.000 0.714 165 K HN 0.379 nan 8.250 nan 0.000 0.447 166 T N -0.198 114.418 114.554 0.104 0.000 2.788 166 T HA -0.161 4.189 4.350 0.000 0.000 0.268 166 T C 1.805 176.584 174.700 0.133 0.000 1.044 166 T CA 1.581 63.773 62.100 0.154 0.000 1.139 166 T CB -0.230 68.775 68.868 0.230 0.000 0.867 166 T HN 0.214 nan 8.240 nan 0.000 0.454 167 R N 0.979 121.526 120.500 0.078 0.000 2.073 167 R HA 0.034 4.374 4.340 0.000 0.000 0.234 167 R C 2.269 178.604 176.300 0.058 0.000 1.134 167 R CA 1.304 57.441 56.100 0.061 0.000 0.952 167 R CB -0.671 29.644 30.300 0.024 0.000 0.850 167 R HN 0.403 nan 8.270 nan 0.000 0.433 168 I N -0.115 120.481 120.570 0.044 0.000 2.163 168 I HA -0.274 3.896 4.170 0.000 0.000 0.243 168 I C 2.041 178.202 176.117 0.072 0.000 1.085 168 I CA 1.388 62.713 61.300 0.042 0.000 1.347 168 I CB -0.365 37.648 38.000 0.022 0.000 1.044 168 I HN 0.199 nan 8.210 nan 0.000 0.408 169 F N 1.690 121.622 119.950 -0.030 0.000 2.161 169 F HA -0.205 4.322 4.527 0.000 0.000 0.300 169 F C 2.188 177.965 175.800 -0.038 0.000 1.089 169 F CA 1.684 59.664 58.000 -0.033 0.000 1.282 169 F CB -0.162 38.814 39.000 -0.041 0.000 1.010 169 F HN -0.075 nan 8.300 nan 0.000 0.485 170 I N -0.340 120.234 120.570 0.007 0.000 2.617 170 I HA -0.143 4.027 4.170 0.000 0.000 0.256 170 I C 1.766 177.819 176.117 -0.105 0.000 1.167 170 I CA 1.072 62.320 61.300 -0.088 0.000 1.469 170 I CB -0.438 37.569 38.000 0.012 0.000 1.098 170 I HN 0.143 nan 8.210 nan 0.000 0.436 171 E N -0.027 120.139 120.200 -0.058 0.000 2.472 171 E HA -0.035 4.315 4.350 0.000 0.000 0.196 171 E C 1.656 178.222 176.600 -0.057 0.000 1.033 171 E CA 1.051 57.428 56.400 -0.038 0.000 0.886 171 E CB 0.377 30.081 29.700 0.008 0.000 0.944 171 E HN 0.527 nan 8.360 nan 0.000 0.492 172 T N -2.759 111.736 114.554 -0.097 0.000 2.966 172 T HA 0.167 4.517 4.350 0.000 0.000 0.254 172 T C 1.493 176.105 174.700 -0.146 0.000 0.961 172 T CA -0.257 61.789 62.100 -0.091 0.000 0.915 172 T CB 0.285 69.124 68.868 -0.049 0.000 1.186 172 T HN -0.091 nan 8.240 nan 0.000 0.505 173 I N 1.025 121.426 120.570 -0.282 0.000 3.136 173 I HA 0.336 4.506 4.170 0.000 0.000 0.262 173 I C 2.403 178.294 176.117 -0.376 0.000 1.132 173 I CA 0.281 61.364 61.300 -0.362 0.000 1.450 173 I CB -1.117 36.518 38.000 -0.610 0.000 1.315 173 I HN 0.181 nan 8.210 nan 0.000 0.460 174 L N 2.099 123.014 121.223 -0.512 0.000 2.081 174 L HA -0.154 4.186 4.340 0.000 0.000 0.212 174 L C -0.245 176.523 176.870 -0.170 0.000 1.080 174 L CA 1.785 56.427 54.840 -0.330 0.000 0.754 174 L CB -2.156 39.725 42.059 -0.296 0.000 0.893 174 L HN 0.196 nan 8.230 nan 0.000 0.433 175 P HA -0.189 nan 4.420 nan 0.000 0.219 175 P C 1.207 178.470 177.300 -0.061 0.000 1.146 175 P CA 1.397 64.452 63.100 -0.075 0.000 0.808 175 P CB -0.079 31.585 31.700 -0.059 0.000 0.779 176 K N -0.443 119.910 120.400 -0.078 0.000 2.211 176 K HA -0.034 4.286 4.320 0.000 0.000 0.204 176 K C 1.808 178.383 176.600 -0.041 0.000 1.047 176 K CA 1.181 57.435 56.287 -0.055 0.000 0.935 176 K CB -0.310 32.153 32.500 -0.062 0.000 0.728 176 K HN 0.265 nan 8.250 nan 0.000 0.452 177 M N -0.452 119.119 119.600 -0.049 0.000 2.493 177 M HA 0.176 4.656 4.480 0.000 0.000 0.244 177 M C 0.722 177.012 176.300 -0.016 0.000 1.182 177 M CA 0.357 55.640 55.300 -0.028 0.000 0.981 177 M CB 0.672 33.255 32.600 -0.029 0.000 1.551 177 M HN 0.302 nan 8.290 nan 0.000 0.476 178 G N 2.194 110.984 108.800 -0.017 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 0.060 174.966 174.900 0.010 0.000 0.983 178 G CA -0.072 45.029 45.100 0.000 0.000 0.676 178 G HN 0.529 nan 8.290 nan 0.000 0.528 179 I N 1.842 122.406 120.570 -0.010 0.000 2.379 179 I HA 0.363 4.533 4.170 0.000 0.000 0.290 179 I C 1.078 177.191 176.117 -0.007 0.000 1.063 179 I CA 0.434 61.731 61.300 -0.005 0.000 1.351 179 I CB 1.217 39.196 38.000 -0.034 0.000 1.410 179 I HN 0.180 nan 8.210 nan 0.000 0.505 180 T N 5.371 119.952 114.554 0.045 0.000 2.928 180 T HA 0.816 5.166 4.350 0.000 0.000 0.284 180 T C -0.428 174.185 174.700 -0.146 0.000 1.008 180 T CA -0.505 61.635 62.100 0.067 0.000 1.057 180 T CB 1.248 70.255 68.868 0.232 0.000 1.018 180 T HN 0.655 nan 8.240 nan 0.000 0.493 181 A N 2.368 125.093 122.820 -0.159 0.000 2.454 181 A HA 0.734 5.054 4.320 0.000 0.000 0.302 181 A C -0.285 177.237 177.584 -0.103 0.000 1.079 181 A CA -0.773 51.062 52.037 -0.335 0.000 0.731 181 A CB 1.878 20.798 19.000 -0.134 0.000 1.299 181 A HN 0.785 nan 8.150 nan 0.000 0.413 182 T N 1.301 115.814 114.554 -0.067 0.000 2.815 182 T HA 0.492 4.842 4.350 0.000 0.000 0.289 182 T C -0.883 173.898 174.700 0.134 0.000 1.000 182 T CA -0.173 62.026 62.100 0.164 0.000 0.958 182 T CB 0.938 70.013 68.868 0.346 0.000 0.944 182 T HN 0.468 nan 8.240 nan 0.000 0.442 183 V N 6.613 126.605 119.914 0.130 0.000 2.350 183 V HA 0.522 4.642 4.120 0.000 0.000 0.276 183 V C 0.340 176.515 176.094 0.136 0.000 1.028 183 V CA -0.642 61.738 62.300 0.133 0.000 0.860 183 V CB 0.293 32.192 31.823 0.127 0.000 0.990 183 V HN 0.778 nan 8.190 nan 0.000 0.453 184 I N 0.828 121.484 120.570 0.144 0.000 3.133 184 I HA 0.675 4.845 4.170 0.000 0.000 0.311 184 I C -0.161 176.027 176.117 0.118 0.000 1.072 184 I CA -0.861 60.512 61.300 0.121 0.000 1.015 184 I CB 1.806 39.868 38.000 0.104 0.000 1.233 184 I HN 0.449 nan 8.210 nan 0.000 0.473 185 D N 2.137 122.593 120.400 0.094 0.000 2.304 185 D HA 0.243 4.883 4.640 0.000 0.000 0.247 185 D C -1.883 174.471 176.300 0.090 0.000 1.089 185 D CA -1.623 52.427 54.000 0.083 0.000 0.910 185 D CB 2.112 42.950 40.800 0.063 0.000 1.199 185 D HN 0.306 nan 8.370 nan 0.000 0.426 186 P HA -0.153 nan 4.420 nan 0.000 0.216 186 P C 0.749 178.099 177.300 0.084 0.000 1.154 186 P CA 1.625 64.786 63.100 0.101 0.000 0.865 186 P CB 0.160 31.907 31.700 0.079 0.000 0.789 187 A N -0.978 121.879 122.820 0.061 0.000 1.975 187 A HA -0.074 4.246 4.320 0.000 0.000 0.215 187 A C 1.351 178.959 177.584 0.040 0.000 1.170 187 A CA 0.532 52.600 52.037 0.052 0.000 0.656 187 A CB -1.189 17.840 19.000 0.050 0.000 0.821 187 A HN 0.065 nan 8.150 nan 0.000 0.449 188 D N 0.944 121.366 120.400 0.037 0.000 2.426 188 D HA 0.116 4.756 4.640 0.000 0.000 0.271 188 D C 1.072 177.372 176.300 0.000 0.000 1.376 188 D CA 0.196 54.210 54.000 0.023 0.000 1.149 188 D CB 0.359 41.178 40.800 0.031 0.000 1.118 188 D HN 0.076 nan 8.370 nan 0.000 0.529 189 V N 3.470 123.379 119.914 -0.008 0.000 2.548 189 V HA -0.061 4.059 4.120 0.000 0.000 0.249 189 V C 2.503 178.572 176.094 -0.043 0.000 1.055 189 V CA 1.599 63.875 62.300 -0.040 0.000 1.065 189 V CB -0.396 31.412 31.823 -0.026 0.000 0.681 189 V HN 0.601 nan 8.190 nan 0.000 0.462 190 G N 0.228 109.016 108.800 -0.020 0.000 2.421 190 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 190 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 190 G C 1.782 176.671 174.900 -0.018 0.000 1.171 190 G CA 1.039 46.129 45.100 -0.016 0.000 0.775 190 G HN 0.584 nan 8.290 nan 0.000 0.543 191 A N 0.358 123.172 122.820 -0.009 0.000 1.940 191 A HA 0.011 4.331 4.320 0.000 0.000 0.219 191 A C 2.368 179.942 177.584 -0.016 0.000 1.176 191 A CA 1.762 53.801 52.037 0.002 0.000 0.631 191 A CB -0.402 18.611 19.000 0.022 0.000 0.814 191 A HN 0.475 nan 8.150 nan 0.000 0.446 192 L N -0.239 120.948 121.223 -0.060 0.000 2.027 192 L HA -0.104 4.236 4.340 0.000 0.000 0.206 192 L C 2.293 179.106 176.870 -0.095 0.000 1.074 192 L CA 2.613 57.376 54.840 -0.128 0.000 0.745 192 L CB -0.532 41.363 42.059 -0.274 0.000 0.898 192 L HN 0.564 nan 8.230 nan 0.000 0.433 193 E N -0.842 119.312 120.200 -0.076 0.000 2.110 193 E HA -0.259 4.091 4.350 0.000 0.000 0.193 193 E C 2.136 178.720 176.600 -0.028 0.000 0.988 193 E CA 1.377 57.746 56.400 -0.051 0.000 0.804 193 E CB -0.149 29.527 29.700 -0.039 0.000 0.745 193 E HN 0.449 nan 8.360 nan 0.000 0.458 194 L N 0.841 122.053 121.223 -0.019 0.000 1.973 194 L HA -0.064 4.276 4.340 0.000 0.000 0.208 194 L C 2.314 179.182 176.870 -0.004 0.000 1.073 194 L CA 2.321 57.156 54.840 -0.008 0.000 0.746 194 L CB -0.996 41.063 42.059 -0.001 0.000 0.891 194 L HN 0.128 nan 8.230 nan 0.000 0.433 195 A N -0.645 122.179 122.820 0.007 0.000 1.986 195 A HA -0.200 4.120 4.320 0.000 0.000 0.220 195 A C 2.169 179.765 177.584 0.020 0.000 1.171 195 A CA 1.809 53.861 52.037 0.025 0.000 0.640 195 A CB -0.941 18.106 19.000 0.078 0.000 0.811 195 A HN 0.470 nan 8.150 nan 0.000 0.451 196 L N 0.069 121.297 121.223 0.008 0.000 2.191 196 L HA -0.118 4.222 4.340 0.000 0.000 0.212 196 L C 1.869 178.743 176.870 0.007 0.000 1.103 196 L CA 1.628 56.474 54.840 0.011 0.000 0.769 196 L CB -1.231 40.820 42.059 -0.013 0.000 0.908 196 L HN 0.457 nan 8.230 nan 0.000 0.438 197 N N -1.375 117.323 118.700 -0.003 0.000 2.439 197 N HA -0.045 4.695 4.740 0.000 0.000 0.176 197 N C 1.592 177.093 175.510 -0.014 0.000 1.029 197 N CA 0.339 53.386 53.050 -0.005 0.000 0.886 197 N CB 0.286 38.770 38.487 -0.006 0.000 1.057 197 N HN 0.473 nan 8.380 nan 0.000 0.437 198 Q N 1.176 120.962 119.800 -0.022 0.000 1.889 198 Q HA -0.063 4.277 4.340 0.000 0.000 0.211 198 Q C 0.241 176.204 176.000 -0.062 0.000 0.988 198 Q CA 1.185 56.965 55.803 -0.038 0.000 0.861 198 Q CB -0.214 28.499 28.738 -0.042 0.000 0.922 198 Q HN 0.120 nan 8.270 nan 0.000 0.425 199 K N 1.029 121.364 120.400 -0.109 0.000 2.109 199 K HA 0.205 4.525 4.320 0.000 0.000 0.243 199 K C -0.261 176.295 176.600 -0.073 0.000 1.006 199 K CA -0.443 55.746 56.287 -0.163 0.000 0.917 199 K CB 0.720 32.947 32.500 -0.455 0.000 1.081 199 K HN -0.101 nan 8.250 nan 0.000 0.468 200 K N 2.106 122.485 120.400 -0.036 0.000 2.206 200 K HA 0.128 4.448 4.320 0.000 0.000 0.268 200 K C -0.876 175.781 176.600 0.095 0.000 1.111 200 K CA -0.305 56.000 56.287 0.030 0.000 0.955 200 K CB 0.132 32.650 32.500 0.031 0.000 1.406 200 K HN 0.357 nan 8.250 nan 0.000 0.427 201 V N 4.356 124.346 119.914 0.127 0.000 2.599 201 V HA -0.095 4.025 4.120 0.000 0.000 0.300 201 V C 1.198 177.386 176.094 0.156 0.000 1.034 201 V CA 0.449 62.868 62.300 0.199 0.000 1.115 201 V CB 0.627 32.563 31.823 0.188 0.000 0.934 201 V HN 0.790 nan 8.190 nan 0.000 0.485 202 N N 2.697 121.493 118.700 0.160 0.000 2.387 202 N HA 0.347 5.087 4.740 0.000 0.000 0.176 202 N C -0.085 175.506 175.510 0.135 0.000 1.022 202 N CA 0.215 53.340 53.050 0.125 0.000 0.883 202 N CB 0.469 39.019 38.487 0.104 0.000 1.019 202 N HN 0.661 nan 8.380 nan 0.000 0.435 203 L N -1.130 120.188 121.223 0.159 0.000 2.643 203 L HA 0.404 4.744 4.340 0.000 0.000 0.257 203 L C -2.050 174.976 176.870 0.259 0.000 0.922 203 L CA -0.887 54.067 54.840 0.190 0.000 0.909 203 L CB 1.142 43.290 42.059 0.147 0.000 1.424 203 L HN -0.163 nan 8.230 nan 0.000 0.422 204 F N 5.290 125.312 119.950 0.119 0.000 2.404 204 F HA 0.654 5.181 4.527 0.000 0.000 0.354 204 F C -1.457 174.441 175.800 0.164 0.000 1.122 204 F CA -1.014 57.055 58.000 0.116 0.000 1.080 204 F CB 1.218 40.257 39.000 0.065 0.000 1.131 204 F HN 0.436 nan 8.300 nan 0.000 0.471 205 F N 5.726 125.367 119.950 -0.515 0.000 2.520 205 F HA 0.689 5.216 4.527 0.000 0.000 0.322 205 F C -0.717 174.696 175.800 -0.645 0.000 1.103 205 F CA -0.093 57.619 58.000 -0.480 0.000 0.926 205 F CB 1.781 40.669 39.000 -0.186 0.000 1.154 205 F HN 0.627 nan 8.300 nan 0.000 0.453 206 T N 4.296 117.991 114.554 -1.432 0.000 2.770 206 T HA 0.282 4.632 4.350 0.000 0.000 0.323 206 T C -1.954 172.261 174.700 -0.809 0.000 1.683 206 T CA -0.817 60.691 62.100 -0.987 0.000 1.024 206 T CB 1.255 69.726 68.868 -0.661 0.000 1.557 206 T HN 0.794 nan 8.240 nan 0.000 0.494 207 E N 0.962 120.896 120.200 -0.443 0.000 2.212 207 E HA 0.689 5.039 4.350 0.000 0.000 0.270 207 E C -0.998 175.529 176.600 -0.121 0.000 0.956 207 E CA -0.995 55.260 56.400 -0.242 0.000 0.825 207 E CB 1.963 31.622 29.700 -0.068 0.000 1.167 207 E HN 0.466 nan 8.360 nan 0.000 0.400 208 S N 2.260 117.918 115.700 -0.071 0.000 2.653 208 S HA 0.348 4.818 4.470 0.000 0.000 0.268 208 S C -2.824 171.772 174.600 -0.007 0.000 1.153 208 S CA -1.115 57.062 58.200 -0.038 0.000 1.036 208 S CB 1.092 64.265 63.200 -0.045 0.000 1.103 208 S HN 0.303 nan 8.310 nan 0.000 0.466 209 P HA 0.236 nan 4.420 nan 0.000 0.271 209 P C -0.131 177.103 177.300 -0.110 0.000 1.238 209 P CA -0.082 62.965 63.100 -0.088 0.000 0.794 209 P CB 0.450 32.031 31.700 -0.199 0.000 0.959 210 T N 0.197 114.649 114.554 -0.170 0.000 2.944 210 T HA 0.370 4.720 4.350 0.000 0.000 0.284 210 T C -0.301 174.208 174.700 -0.318 0.000 1.010 210 T CA -0.402 61.625 62.100 -0.121 0.000 1.025 210 T CB 0.134 68.992 68.868 -0.017 0.000 1.079 210 T HN 0.333 nan 8.240 nan 0.000 0.516 211 N N 1.484 120.126 118.700 -0.098 0.000 2.400 211 N HA 0.485 5.225 4.740 0.000 0.000 0.288 211 N C -2.104 173.305 175.510 -0.168 0.000 1.024 211 N CA -1.988 51.000 53.050 -0.103 0.000 0.894 211 N CB 1.865 40.553 38.487 0.336 0.000 1.173 211 N HN 0.200 nan 8.380 nan 0.000 0.487 212 P HA 0.221 nan 4.420 nan 0.000 0.275 212 P C -0.317 176.594 177.300 -0.649 0.000 1.310 212 P CA 0.109 62.884 63.100 -0.542 0.000 0.904 212 P CB 0.079 31.436 31.700 -0.572 0.000 1.381 213 F N 0.326 120.114 119.950 -0.271 0.000 2.692 213 F HA 0.281 4.808 4.527 0.000 0.000 0.303 213 F C 1.093 176.871 175.800 -0.037 0.000 1.114 213 F CA -0.620 57.206 58.000 -0.290 0.000 1.361 213 F CB -0.996 37.786 39.000 -0.363 0.000 1.063 213 F HN -0.310 nan 8.300 nan 0.000 0.550 214 L N 0.683 121.858 121.223 -0.079 0.000 3.954 214 L HA -0.308 4.032 4.340 0.000 0.000 0.462 214 L C 0.346 177.296 176.870 0.134 0.000 1.195 214 L CA 0.234 54.997 54.840 -0.128 0.000 0.739 214 L CB -1.428 40.538 42.059 -0.154 0.000 1.599 214 L HN 0.139 nan 8.230 nan 0.000 0.838 215 R N -0.025 120.556 120.500 0.134 0.000 2.490 215 R HA 0.465 4.805 4.340 0.000 0.000 0.280 215 R C -0.016 176.348 176.300 0.106 0.000 1.077 215 R CA -0.273 55.942 56.100 0.191 0.000 1.065 215 R CB 1.000 31.369 30.300 0.115 0.000 1.003 215 R HN 0.306 nan 8.270 nan 0.000 0.470 216 C N 1.644 121.023 119.300 0.131 0.000 2.454 216 C HA 0.621 5.081 4.460 0.000 0.000 0.336 216 C C 0.268 175.279 174.990 0.035 0.000 1.189 216 C CA -0.860 58.184 59.018 0.044 0.000 1.877 216 C CB 1.667 29.413 27.740 0.010 0.000 2.348 216 C HN 0.450 nan 8.230 nan 0.000 0.508 217 V N 1.645 121.572 119.914 0.022 0.000 2.495 217 V HA 0.248 4.368 4.120 0.000 0.000 0.298 217 V C -0.000 176.106 176.094 0.021 0.000 1.031 217 V CA -0.081 62.244 62.300 0.043 0.000 0.871 217 V CB 1.672 33.550 31.823 0.092 0.000 0.988 217 V HN 0.906 nan 8.190 nan 0.000 0.432 218 D N 4.174 124.582 120.400 0.013 0.000 2.479 218 D HA 0.072 4.712 4.640 0.000 0.000 0.253 218 D C 1.266 177.573 176.300 0.011 0.000 1.278 218 D CA 0.367 54.367 54.000 -0.000 0.000 1.145 218 D CB 0.219 41.020 40.800 0.001 0.000 1.118 218 D HN 0.515 nan 8.370 nan 0.000 0.513 219 I N 1.621 122.198 120.570 0.011 0.000 2.145 219 I HA -0.314 3.856 4.170 0.000 0.000 0.244 219 I C 2.380 178.495 176.117 -0.003 0.000 1.075 219 I CA 1.190 62.498 61.300 0.014 0.000 1.332 219 I CB -0.103 37.898 38.000 0.001 0.000 1.033 219 I HN 0.427 nan 8.210 nan 0.000 0.410 220 E N 0.637 120.833 120.200 -0.007 0.000 2.038 220 E HA -0.277 4.073 4.350 0.000 0.000 0.195 220 E C 2.172 178.758 176.600 -0.023 0.000 1.000 220 E CA 1.624 58.017 56.400 -0.012 0.000 0.803 220 E CB -0.076 29.622 29.700 -0.003 0.000 0.750 220 E HN 0.319 nan 8.360 nan 0.000 0.448 221 L N 0.580 121.792 121.223 -0.017 0.000 1.961 221 L HA -0.157 4.183 4.340 0.000 0.000 0.210 221 L C 2.384 179.224 176.870 -0.051 0.000 1.072 221 L CA 1.512 56.337 54.840 -0.024 0.000 0.749 221 L CB -0.962 41.090 42.059 -0.013 0.000 0.889 221 L HN -0.003 nan 8.230 nan 0.000 0.432 222 V N -0.154 119.730 119.914 -0.050 0.000 2.250 222 V HA -0.386 3.734 4.120 0.000 0.000 0.250 222 V C 2.691 178.718 176.094 -0.112 0.000 1.060 222 V CA 2.185 64.430 62.300 -0.090 0.000 1.030 222 V CB -0.842 30.975 31.823 -0.010 0.000 0.643 222 V HN 0.639 nan 8.190 nan 0.000 0.445 223 S N -1.093 114.541 115.700 -0.110 0.000 2.365 223 S HA -0.321 4.149 4.470 0.000 0.000 0.225 223 S C 1.987 176.381 174.600 -0.342 0.000 1.039 223 S CA 2.149 60.182 58.200 -0.278 0.000 1.033 223 S CB -0.369 62.683 63.200 -0.246 0.000 0.887 223 S HN 0.557 nan 8.310 nan 0.000 0.447 224 K N 0.807 121.112 120.400 -0.158 0.000 2.020 224 K HA -0.075 4.245 4.320 0.000 0.000 0.212 224 K C 2.021 178.596 176.600 -0.043 0.000 1.050 224 K CA 1.291 57.539 56.287 -0.065 0.000 0.929 224 K CB -0.352 32.133 32.500 -0.025 0.000 0.714 224 K HN 0.275 nan 8.250 nan 0.000 0.443 225 L N 0.205 121.389 121.223 -0.065 0.000 2.012 225 L HA -0.309 4.031 4.340 0.000 0.000 0.210 225 L C 2.666 179.514 176.870 -0.036 0.000 1.073 225 L CA 1.301 56.109 54.840 -0.053 0.000 0.748 225 L CB -0.799 41.207 42.059 -0.088 0.000 0.891 225 L HN 0.396 nan 8.230 nan 0.000 0.431 226 C N -0.812 118.449 119.300 -0.065 0.000 2.442 226 C HA -0.190 4.270 4.460 0.000 0.000 0.279 226 C C 2.624 177.684 174.990 0.116 0.000 1.237 226 C CA 0.714 59.734 59.018 0.004 0.000 1.722 226 C CB -1.354 26.389 27.740 0.005 0.000 2.056 226 C HN 0.509 nan 8.230 nan 0.000 0.469 227 H N -0.080 119.012 119.070 0.036 0.000 2.426 227 H HA -0.193 4.363 4.556 0.000 0.000 0.298 227 H C 2.278 177.621 175.328 0.025 0.000 1.107 227 H CA 1.339 57.408 56.048 0.035 0.000 1.298 227 H CB -0.094 29.687 29.762 0.033 0.000 1.377 227 H HN 0.617 nan 8.280 nan 0.000 0.519 228 E N 0.685 120.968 120.200 0.138 0.000 2.153 228 E HA -0.131 4.219 4.350 0.000 0.000 0.194 228 E C 1.258 177.895 176.600 0.061 0.000 0.988 228 E CA 0.802 57.248 56.400 0.077 0.000 0.811 228 E CB 0.312 30.039 29.700 0.045 0.000 0.746 228 E HN 0.290 nan 8.360 nan 0.000 0.466 229 K N -1.126 119.313 120.400 0.065 0.000 2.372 229 K HA 0.132 4.452 4.320 0.000 0.000 0.200 229 K C 0.820 177.460 176.600 0.066 0.000 1.022 229 K CA 0.670 56.989 56.287 0.053 0.000 1.125 229 K CB 1.412 33.937 32.500 0.042 0.000 0.855 229 K HN 0.257 nan 8.250 nan 0.000 0.524 230 G N 1.359 110.210 108.800 0.085 0.000 2.176 230 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 230 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 230 G C 0.333 175.298 174.900 0.109 0.000 0.979 230 G CA 0.257 45.405 45.100 0.079 0.000 0.641 230 G HN 0.504 nan 8.290 nan 0.000 0.530 231 A N -0.147 122.758 122.820 0.142 0.000 2.351 231 A HA 0.775 5.095 4.320 0.000 0.000 0.257 231 A C 0.626 178.350 177.584 0.233 0.000 1.087 231 A CA -0.112 52.025 52.037 0.166 0.000 0.798 231 A CB 0.586 19.679 19.000 0.155 0.000 1.033 231 A HN 0.744 nan 8.150 nan 0.000 0.488 232 L N 1.030 122.379 121.223 0.211 0.000 2.416 232 L HA 0.579 4.919 4.340 0.000 0.000 0.262 232 L C -0.761 176.255 176.870 0.244 0.000 1.093 232 L CA -0.701 54.277 54.840 0.231 0.000 0.801 232 L CB 1.732 43.888 42.059 0.162 0.000 1.191 232 L HN 0.434 nan 8.230 nan 0.000 0.459 233 V N 0.895 120.946 119.914 0.228 0.000 2.525 233 V HA 0.284 4.404 4.120 0.000 0.000 0.299 233 V C -0.854 175.307 176.094 0.111 0.000 1.034 233 V CA -0.634 61.775 62.300 0.181 0.000 0.863 233 V CB 1.800 33.704 31.823 0.135 0.000 0.999 233 V HN 0.830 nan 8.190 nan 0.000 0.423 234 C N 7.278 126.607 119.300 0.048 0.000 2.396 234 C HA 0.739 5.199 4.460 0.000 0.000 0.321 234 C C -0.725 174.152 174.990 -0.187 0.000 1.233 234 C CA -0.380 58.654 59.018 0.025 0.000 1.440 234 C CB 0.064 27.921 27.740 0.195 0.000 2.110 234 C HN 0.745 nan 8.230 nan 0.000 0.473 235 I N 4.727 125.195 120.570 -0.170 0.000 2.493 235 I HA 0.347 4.517 4.170 0.000 0.000 0.298 235 I C -0.169 175.785 176.117 -0.271 0.000 0.998 235 I CA 0.045 61.181 61.300 -0.275 0.000 1.137 235 I CB 1.708 39.614 38.000 -0.157 0.000 1.310 235 I HN 0.658 nan 8.210 nan 0.000 0.445 236 D N 4.500 124.687 120.400 -0.355 0.000 2.456 236 D HA 0.310 4.950 4.640 0.000 0.000 0.219 236 D C 0.895 177.045 176.300 -0.250 0.000 1.126 236 D CA -0.238 53.601 54.000 -0.268 0.000 0.890 236 D CB 0.990 41.660 40.800 -0.217 0.000 1.025 236 D HN 0.734 nan 8.370 nan 0.000 0.511 237 G N 2.572 111.108 108.800 -0.440 0.000 3.379 237 G HA2 -0.046 3.914 3.960 0.000 0.000 0.253 237 G HA3 -0.046 3.914 3.960 0.000 0.000 0.253 237 G C 1.277 175.954 174.900 -0.373 0.000 1.262 237 G CA -0.076 44.781 45.100 -0.404 0.000 0.959 237 G HN 0.439 nan 8.290 nan 0.000 0.524 238 T N 0.962 115.387 114.554 -0.216 0.000 2.607 238 T HA -0.195 4.155 4.350 0.000 0.000 0.267 238 T C 1.901 176.759 174.700 0.263 0.000 1.049 238 T CA 1.156 63.283 62.100 0.044 0.000 1.162 238 T CB -0.324 68.524 68.868 -0.033 0.000 0.863 238 T HN 0.286 nan 8.240 nan 0.000 0.424 239 F N 1.461 121.566 119.950 0.259 0.000 2.161 239 F HA -0.009 4.518 4.527 0.000 0.000 0.300 239 F C 2.599 178.443 175.800 0.073 0.000 1.089 239 F CA 0.910 59.082 58.000 0.288 0.000 1.282 239 F CB -0.667 38.398 39.000 0.108 0.000 1.010 239 F HN 0.151 nan 8.300 nan 0.000 0.485 240 A N -1.422 121.516 122.820 0.197 0.000 1.898 240 A HA 0.090 4.410 4.320 0.000 0.000 0.214 240 A C 0.889 178.465 177.584 -0.013 0.000 1.183 240 A CA 1.393 53.457 52.037 0.045 0.000 0.622 240 A CB -0.638 18.381 19.000 0.031 0.000 0.824 240 A HN 0.261 nan 8.150 nan 0.000 0.444 241 T N -1.208 113.422 114.554 0.127 0.000 0.541 241 T HA -0.074 4.276 4.350 0.000 0.000 0.774 241 T C -2.308 172.458 174.700 0.111 0.000 0.992 241 T CA 0.231 62.403 62.100 0.119 0.000 4.077 241 T CB -0.352 68.447 68.868 -0.115 0.000 2.303 241 T HN 0.254 nan 8.240 nan 0.000 0.398 242 P HA 0.000 nan 4.420 nan 0.000 0.229 242 P C 1.456 178.738 177.300 -0.030 0.000 1.150 242 P CA 0.896 63.988 63.100 -0.014 0.000 0.765 242 P CB 0.067 31.680 31.700 -0.145 0.000 0.783 243 L N -0.873 120.325 121.223 -0.042 0.000 2.168 243 L HA 0.048 4.388 4.340 0.000 0.000 0.203 243 L C 2.023 178.855 176.870 -0.064 0.000 1.078 243 L CA 0.937 55.748 54.840 -0.048 0.000 0.780 243 L CB -0.701 41.333 42.059 -0.041 0.000 0.939 243 L HN -0.066 nan 8.230 nan 0.000 0.451 244 N N 0.265 118.915 118.700 -0.082 0.000 2.463 244 N HA -0.038 4.702 4.740 0.000 0.000 0.181 244 N C 0.136 175.582 175.510 -0.106 0.000 1.078 244 N CA 0.317 53.294 53.050 -0.122 0.000 0.902 244 N CB 0.322 38.716 38.487 -0.155 0.000 0.970 244 N HN 0.510 nan 8.380 nan 0.000 0.451 245 Q N -1.216 118.551 119.800 -0.055 0.000 2.545 245 Q HA 0.239 4.579 4.340 0.000 0.000 0.273 245 Q C -1.764 174.233 176.000 -0.005 0.000 0.975 245 Q CA -0.878 54.902 55.803 -0.039 0.000 0.876 245 Q CB 1.126 29.840 28.738 -0.039 0.000 1.472 245 Q HN -0.259 nan 8.270 nan 0.000 0.389 246 K N 1.863 122.260 120.400 -0.006 0.000 2.499 246 K HA 0.393 4.713 4.320 0.000 0.000 0.215 246 K C 0.407 177.015 176.600 0.013 0.000 1.041 246 K CA 0.239 56.531 56.287 0.009 0.000 1.031 246 K CB 1.359 33.859 32.500 -0.000 0.000 1.479 246 K HN 0.743 nan 8.250 nan 0.000 0.518 247 A N 2.314 125.146 122.820 0.020 0.000 1.948 247 A HA -0.164 4.156 4.320 0.000 0.000 0.220 247 A C 1.944 179.542 177.584 0.024 0.000 1.177 247 A CA 1.334 53.378 52.037 0.012 0.000 0.636 247 A CB -0.367 18.634 19.000 0.001 0.000 0.815 247 A HN 0.594 nan 8.150 nan 0.000 0.449 248 L N -1.335 119.909 121.223 0.034 0.000 2.141 248 L HA -0.183 4.157 4.340 0.000 0.000 0.209 248 L C 3.002 179.894 176.870 0.036 0.000 1.094 248 L CA 1.051 55.915 54.840 0.040 0.000 0.763 248 L CB -0.440 41.642 42.059 0.038 0.000 0.908 248 L HN 0.492 nan 8.230 nan 0.000 0.437 249 A N -0.409 122.426 122.820 0.025 0.000 1.970 249 A HA -0.038 4.282 4.320 0.000 0.000 0.216 249 A C 2.073 179.670 177.584 0.022 0.000 1.170 249 A CA 0.633 52.682 52.037 0.021 0.000 0.645 249 A CB -0.349 18.657 19.000 0.010 0.000 0.816 249 A HN 0.353 nan 8.150 nan 0.000 0.447 250 L N -1.452 119.781 121.223 0.017 0.000 2.551 250 L HA 0.066 4.406 4.340 0.000 0.000 0.228 250 L C 1.820 178.701 176.870 0.018 0.000 1.153 250 L CA 0.873 55.720 54.840 0.012 0.000 0.851 250 L CB -0.202 41.858 42.059 0.003 0.000 0.959 250 L HN 0.624 nan 8.230 nan 0.000 0.451 251 G N -1.088 107.734 108.800 0.037 0.000 2.480 251 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 251 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 251 G C 0.480 175.430 174.900 0.085 0.000 1.004 251 G CA -0.189 44.947 45.100 0.060 0.000 0.696 251 G HN 0.405 nan 8.290 nan 0.000 0.478 252 A N 0.692 123.543 122.820 0.051 0.000 2.547 252 A HA 0.444 4.764 4.320 0.000 0.000 0.233 252 A C 1.169 178.825 177.584 0.121 0.000 1.067 252 A CA 1.258 53.335 52.037 0.067 0.000 0.763 252 A CB 0.184 19.205 19.000 0.035 0.000 1.007 252 A HN 0.274 nan 8.150 nan 0.000 0.506 253 D N 0.063 120.556 120.400 0.154 0.000 2.240 253 D HA 0.165 4.805 4.640 0.000 0.000 0.206 253 D C 0.052 176.406 176.300 0.091 0.000 0.963 253 D CA 1.116 55.202 54.000 0.144 0.000 0.863 253 D CB 0.116 41.020 40.800 0.174 0.000 0.973 253 D HN 0.451 nan 8.370 nan 0.000 0.501 254 L N 0.234 121.506 121.223 0.082 0.000 2.409 254 L HA 0.477 4.817 4.340 0.000 0.000 0.262 254 L C -0.976 175.923 176.870 0.049 0.000 0.992 254 L CA -0.864 54.015 54.840 0.065 0.000 0.817 254 L CB 3.478 45.580 42.059 0.072 0.000 1.350 254 L HN -0.328 nan 8.230 nan 0.000 0.411 255 V N 3.919 123.864 119.914 0.052 0.000 2.569 255 V HA 0.672 4.792 4.120 0.000 0.000 0.301 255 V C -1.299 174.840 176.094 0.074 0.000 1.044 255 V CA -0.432 61.891 62.300 0.037 0.000 0.874 255 V CB 1.944 33.810 31.823 0.071 0.000 1.002 255 V HN 0.611 nan 8.190 nan 0.000 0.424 256 L N 5.101 126.331 121.223 0.012 0.000 2.342 256 L HA 0.816 5.156 4.340 0.000 0.000 0.271 256 L C -0.426 176.401 176.870 -0.071 0.000 1.008 256 L CA 0.002 54.873 54.840 0.051 0.000 0.818 256 L CB 2.102 44.196 42.059 0.058 0.000 1.296 256 L HN 0.678 nan 8.230 nan 0.000 0.427 257 H N 0.515 119.577 119.070 -0.014 0.000 2.927 257 H HA 0.526 5.082 4.556 0.000 0.000 0.316 257 H C -1.007 174.286 175.328 -0.058 0.000 1.403 257 H CA -0.884 55.150 56.048 -0.023 0.000 1.288 257 H CB 2.231 31.984 29.762 -0.014 0.000 1.944 257 H HN 0.681 nan 8.280 nan 0.000 0.629 258 S N 0.219 115.952 115.700 0.055 0.000 2.399 258 S HA 0.359 4.829 4.470 0.000 0.000 0.215 258 S C 0.879 175.433 174.600 -0.076 0.000 1.456 258 S CA -0.090 58.068 58.200 -0.070 0.000 1.199 258 S CB 0.047 63.135 63.200 -0.187 0.000 1.063 258 S HN 0.724 nan 8.310 nan 0.000 0.476 259 A N 3.144 125.936 122.820 -0.048 0.000 2.148 259 A HA -0.092 4.228 4.320 0.000 0.000 0.222 259 A C 2.025 179.546 177.584 -0.105 0.000 1.161 259 A CA 2.386 54.388 52.037 -0.058 0.000 0.662 259 A CB -1.150 17.816 19.000 -0.057 0.000 0.799 259 A HN 0.734 nan 8.150 nan 0.000 0.466 260 T N -0.169 114.294 114.554 -0.153 0.000 2.849 260 T HA -0.118 4.232 4.350 0.000 0.000 0.270 260 T C 1.714 176.237 174.700 -0.296 0.000 1.066 260 T CA 1.527 63.506 62.100 -0.202 0.000 1.130 260 T CB -0.058 68.675 68.868 -0.226 0.000 0.864 260 T HN 0.513 nan 8.240 nan 0.000 0.481 261 K N 0.534 120.714 120.400 -0.366 0.000 2.311 261 K HA 0.238 4.558 4.320 0.000 0.000 0.206 261 K C 1.801 178.152 176.600 -0.415 0.000 1.056 261 K CA 0.561 56.499 56.287 -0.580 0.000 1.051 261 K CB -0.982 31.043 32.500 -0.791 0.000 1.299 261 K HN 0.221 nan 8.250 nan 0.000 0.461 262 F N 1.821 121.709 119.950 -0.103 0.000 2.149 262 F HA 0.050 4.577 4.527 0.000 0.000 0.294 262 F C 2.496 178.281 175.800 -0.026 0.000 1.095 262 F CA 0.673 58.662 58.000 -0.019 0.000 1.276 262 F CB -0.773 38.258 39.000 0.050 0.000 1.023 262 F HN -0.007 nan 8.300 nan 0.000 0.480 263 L N -0.270 121.035 121.223 0.136 0.000 1.990 263 L HA -0.237 4.103 4.340 0.000 0.000 0.213 263 L C 2.716 179.604 176.870 0.031 0.000 1.072 263 L CA 1.741 56.609 54.840 0.046 0.000 0.755 263 L CB -1.467 40.581 42.059 -0.018 0.000 0.889 263 L HN 0.306 nan 8.230 nan 0.000 0.432 264 G N -1.603 107.199 108.800 0.003 0.000 2.394 264 G HA2 0.001 3.961 3.960 0.000 0.000 0.214 264 G HA3 0.001 3.961 3.960 0.000 0.000 0.214 264 G C 1.340 176.308 174.900 0.113 0.000 1.176 264 G CA 0.826 45.939 45.100 0.023 0.000 0.786 264 G HN 0.594 nan 8.290 nan 0.000 0.533 265 G N -0.805 108.006 108.800 0.018 0.000 2.205 265 G HA2 -0.330 3.630 3.960 0.000 0.000 0.269 265 G HA3 -0.330 3.630 3.960 0.000 0.000 0.269 265 G C 0.748 175.524 174.900 -0.205 0.000 0.977 265 G CA 1.359 46.425 45.100 -0.057 0.000 0.652 265 G HN 0.708 nan 8.290 nan 0.000 0.539 266 H N -0.547 118.491 119.070 -0.054 0.000 2.923 266 H HA 0.283 4.839 4.556 0.000 0.000 0.268 266 H C 1.109 176.398 175.328 -0.064 0.000 1.148 266 H CA -0.117 55.906 56.048 -0.042 0.000 1.146 266 H CB 0.404 30.148 29.762 -0.030 0.000 1.607 266 H HN 0.295 nan 8.280 nan 0.000 0.566 267 N N 2.236 120.922 118.700 -0.023 0.000 2.714 267 N HA -0.158 4.582 4.740 0.000 0.000 0.253 267 N C -0.728 174.748 175.510 -0.056 0.000 1.024 267 N CA 1.424 54.427 53.050 -0.078 0.000 0.726 267 N CB -1.030 37.398 38.487 -0.100 0.000 0.908 267 N HN 0.750 nan 8.380 nan 0.000 0.542 268 D N -2.576 117.801 120.400 -0.037 0.000 2.567 268 D HA 0.307 4.947 4.640 0.000 0.000 0.268 268 D C -0.028 176.245 176.300 -0.045 0.000 1.448 268 D CA -0.178 53.799 54.000 -0.038 0.000 0.811 268 D CB -0.024 40.767 40.800 -0.015 0.000 1.192 268 D HN 0.115 nan 8.370 nan 0.000 0.488 269 V N 0.196 120.075 119.914 -0.058 0.000 3.108 269 V HA 0.398 4.518 4.120 0.000 0.000 0.287 269 V C -1.961 174.087 176.094 -0.076 0.000 1.436 269 V CA -0.807 61.458 62.300 -0.058 0.000 1.001 269 V CB 2.103 33.899 31.823 -0.045 0.000 1.141 269 V HN 0.126 nan 8.190 nan 0.000 0.443 270 L N 4.934 126.113 121.223 -0.072 0.000 2.334 270 L HA 1.038 5.378 4.340 0.000 0.000 0.272 270 L C 0.055 176.883 176.870 -0.069 0.000 1.020 270 L CA -0.313 54.477 54.840 -0.083 0.000 0.812 270 L CB 1.657 43.669 42.059 -0.078 0.000 1.264 270 L HN 1.039 nan 8.230 nan 0.000 0.439 271 A N 1.048 123.822 122.820 -0.077 0.000 2.581 271 A HA 0.683 5.003 4.320 0.000 0.000 0.294 271 A C -0.797 176.747 177.584 -0.067 0.000 1.035 271 A CA -0.114 51.886 52.037 -0.063 0.000 0.684 271 A CB 1.253 20.219 19.000 -0.057 0.000 1.282 271 A HN 0.778 nan 8.150 nan 0.000 0.417 272 G N -0.845 107.919 108.800 -0.060 0.000 2.454 272 G HA2 0.594 4.554 3.960 0.000 0.000 0.329 272 G HA3 0.594 4.554 3.960 0.000 0.000 0.329 272 G C -0.942 173.929 174.900 -0.048 0.000 1.177 272 G CA -0.450 44.615 45.100 -0.059 0.000 0.951 272 G HN 1.357 nan 8.290 nan 0.000 0.485 273 C N 0.724 120.013 119.300 -0.018 0.000 2.609 273 C HA 0.765 5.225 4.460 0.000 0.000 0.313 273 C C -0.772 174.234 174.990 0.027 0.000 1.175 273 C CA -0.528 58.492 59.018 0.004 0.000 1.434 273 C CB 0.134 27.899 27.740 0.042 0.000 2.005 273 C HN 0.583 nan 8.230 nan 0.000 0.471 274 I N 4.321 124.895 120.570 0.007 0.000 2.586 274 I HA 0.367 4.537 4.170 0.000 0.000 0.288 274 I C -0.523 175.604 176.117 0.017 0.000 1.147 274 I CA 0.121 61.432 61.300 0.019 0.000 1.047 274 I CB 2.072 40.063 38.000 -0.015 0.000 1.244 274 I HN 0.590 nan 8.210 nan 0.000 0.429 275 S N 3.426 119.151 115.700 0.041 0.000 2.542 275 S HA 1.000 5.470 4.470 0.000 0.000 0.293 275 S C -0.078 174.544 174.600 0.036 0.000 1.089 275 S CA -0.768 57.450 58.200 0.030 0.000 0.961 275 S CB 2.525 65.742 63.200 0.029 0.000 1.062 275 S HN 1.034 nan 8.310 nan 0.000 0.483 276 G N 1.251 110.068 108.800 0.027 0.000 2.325 276 G HA2 0.499 4.459 3.960 0.000 0.000 0.295 276 G HA3 0.499 4.459 3.960 0.000 0.000 0.295 276 G C -3.569 171.346 174.900 0.025 0.000 1.274 276 G CA -0.757 44.362 45.100 0.032 0.000 0.857 276 G HN 0.506 nan 8.290 nan 0.000 0.499 277 P HA 0.217 nan 4.420 nan 0.000 0.269 277 P C 1.022 178.332 177.300 0.016 0.000 1.215 277 P CA -0.360 62.752 63.100 0.019 0.000 0.780 277 P CB 1.468 33.178 31.700 0.016 0.000 0.898 278 L N 1.949 123.180 121.223 0.014 0.000 1.994 278 L HA -0.173 4.167 4.340 0.000 0.000 0.208 278 L C 2.669 179.545 176.870 0.010 0.000 1.071 278 L CA 1.840 56.688 54.840 0.013 0.000 0.745 278 L CB -0.545 41.522 42.059 0.014 0.000 0.892 278 L HN 0.425 nan 8.230 nan 0.000 0.431 279 K N -0.378 120.027 120.400 0.008 0.000 2.173 279 K HA -0.235 4.085 4.320 0.000 0.000 0.207 279 K C 1.938 178.542 176.600 0.007 0.000 1.046 279 K CA 1.635 57.925 56.287 0.005 0.000 0.929 279 K CB -0.086 32.416 32.500 0.003 0.000 0.720 279 K HN 0.366 nan 8.250 nan 0.000 0.453 280 L N -0.609 120.621 121.223 0.010 0.000 2.187 280 L HA -0.090 4.250 4.340 0.000 0.000 0.197 280 L C 2.372 179.247 176.870 0.009 0.000 1.090 280 L CA 0.402 55.251 54.840 0.014 0.000 0.781 280 L CB -0.479 41.594 42.059 0.024 0.000 0.956 280 L HN -0.014 nan 8.230 nan 0.000 0.463 281 V N 0.098 120.017 119.914 0.008 0.000 2.453 281 V HA -0.304 3.816 4.120 0.000 0.000 0.252 281 V C 2.756 178.843 176.094 -0.013 0.000 1.068 281 V CA 2.370 64.669 62.300 -0.002 0.000 1.070 281 V CB -0.156 31.668 31.823 0.001 0.000 0.664 281 V HN 0.691 nan 8.190 nan 0.000 0.461 282 S N -1.394 114.302 115.700 -0.007 0.000 2.423 282 S HA -0.167 4.303 4.470 0.000 0.000 0.231 282 S C 1.874 176.457 174.600 -0.028 0.000 1.014 282 S CA 1.264 59.455 58.200 -0.015 0.000 0.965 282 S CB -0.436 62.763 63.200 -0.001 0.000 0.785 282 S HN 0.706 nan 8.310 nan 0.000 0.495 283 E N 1.288 121.479 120.200 -0.014 0.000 2.072 283 E HA 0.010 4.360 4.350 0.000 0.000 0.191 283 E C 2.014 178.605 176.600 -0.015 0.000 0.985 283 E CA 1.098 57.492 56.400 -0.010 0.000 0.801 283 E CB -0.324 29.378 29.700 0.003 0.000 0.750 283 E HN 0.650 nan 8.360 nan 0.000 0.452 284 I N 0.540 121.100 120.570 -0.017 0.000 2.252 284 I HA -0.244 3.926 4.170 0.000 0.000 0.245 284 I C 2.698 178.798 176.117 -0.028 0.000 1.102 284 I CA 0.927 62.218 61.300 -0.015 0.000 1.385 284 I CB -0.215 37.771 38.000 -0.025 0.000 1.064 284 I HN -0.013 nan 8.210 nan 0.000 0.414 285 R N 1.365 121.821 120.500 -0.073 0.000 2.139 285 R HA -0.212 4.128 4.340 0.000 0.000 0.243 285 R C 1.972 178.073 176.300 -0.332 0.000 1.145 285 R CA 1.833 57.839 56.100 -0.157 0.000 0.976 285 R CB -0.253 29.949 30.300 -0.164 0.000 0.866 285 R HN 0.299 nan 8.270 nan 0.000 0.449 286 N N 0.209 118.793 118.700 -0.195 0.000 2.142 286 N HA -0.151 4.589 4.740 0.000 0.000 0.186 286 N C 1.435 176.934 175.510 -0.017 0.000 1.023 286 N CA 1.215 54.187 53.050 -0.131 0.000 0.852 286 N CB -0.242 38.220 38.487 -0.043 0.000 0.998 286 N HN 0.237 nan 8.380 nan 0.000 0.424 287 L N -0.010 121.224 121.223 0.018 0.000 2.240 287 L HA -0.026 4.314 4.340 0.000 0.000 0.211 287 L C 2.112 179.051 176.870 0.115 0.000 1.106 287 L CA 1.524 56.404 54.840 0.066 0.000 0.793 287 L CB -0.657 41.437 42.059 0.059 0.000 0.927 287 L HN 0.212 nan 8.230 nan 0.000 0.446 288 H N -0.908 118.162 119.070 0.001 0.000 2.353 288 H HA -0.190 4.366 4.556 0.000 0.000 0.300 288 H C 1.986 177.428 175.328 0.190 0.000 1.090 288 H CA 2.369 58.447 56.048 0.051 0.000 1.327 288 H CB -0.349 29.413 29.762 0.001 0.000 1.383 288 H HN 0.592 nan 8.280 nan 0.000 0.508 289 H N -1.119 117.985 119.070 0.058 0.000 2.518 289 H HA -0.048 4.508 4.556 0.000 0.000 0.289 289 H C 1.834 177.242 175.328 0.133 0.000 1.051 289 H CA 0.865 56.981 56.048 0.113 0.000 1.280 289 H CB 0.327 30.188 29.762 0.165 0.000 1.380 289 H HN 0.392 nan 8.280 nan 0.000 0.566 290 I N -0.200 120.485 120.570 0.193 0.000 2.729 290 I HA -0.140 4.030 4.170 0.000 0.000 0.256 290 I C 1.798 177.967 176.117 0.087 0.000 1.115 290 I CA 0.342 61.725 61.300 0.138 0.000 1.446 290 I CB 0.178 38.243 38.000 0.108 0.000 1.176 290 I HN 0.166 nan 8.210 nan 0.000 0.446 291 L N 0.961 122.226 121.223 0.071 0.000 2.201 291 L HA 0.017 4.357 4.340 0.000 0.000 0.212 291 L C 1.197 178.083 176.870 0.026 0.000 1.105 291 L CA 0.836 55.710 54.840 0.057 0.000 0.775 291 L CB -0.976 41.130 42.059 0.078 0.000 0.913 291 L HN 0.514 nan 8.230 nan 0.000 0.440 292 G N 0.642 109.422 108.800 -0.033 0.000 2.351 292 G HA2 -0.205 3.755 3.960 0.000 0.000 0.297 292 G HA3 -0.205 3.755 3.960 0.000 0.000 0.297 292 G C 0.498 175.370 174.900 -0.047 0.000 1.054 292 G CA 0.119 45.171 45.100 -0.081 0.000 1.123 292 G HN 0.525 nan 8.290 nan 0.000 0.512 293 G N -0.429 108.364 108.800 -0.012 0.000 3.814 293 G HA2 0.696 4.656 3.960 0.000 0.000 0.293 293 G HA3 0.696 4.656 3.960 0.000 0.000 0.293 293 G C 0.832 175.875 174.900 0.239 0.000 1.243 293 G CA 0.891 46.075 45.100 0.139 0.000 1.053 293 G HN 1.684 nan 8.290 nan 0.000 0.562 294 A N 0.125 123.001 122.820 0.092 0.000 2.555 294 A HA 0.435 4.755 4.320 0.000 0.000 0.233 294 A C -0.020 177.602 177.584 0.065 0.000 1.060 294 A CA 0.002 52.102 52.037 0.106 0.000 0.759 294 A CB 0.535 19.520 19.000 -0.025 0.000 0.995 294 A HN 0.765 nan 8.150 nan 0.000 0.506 295 L N 2.398 123.654 121.223 0.054 0.000 2.295 295 L HA 0.305 4.645 4.340 0.000 0.000 0.285 295 L C 0.453 177.309 176.870 -0.023 0.000 1.035 295 L CA -0.432 54.413 54.840 0.007 0.000 0.806 295 L CB 1.003 43.063 42.059 0.001 0.000 1.214 295 L HN 0.823 nan 8.230 nan 0.000 0.426 296 N N 5.251 123.933 118.700 -0.031 0.000 2.483 296 N HA 0.093 4.833 4.740 0.000 0.000 0.264 296 N C -1.893 173.596 175.510 -0.035 0.000 1.197 296 N CA -1.093 51.931 53.050 -0.043 0.000 0.927 296 N CB 1.539 40.001 38.487 -0.041 0.000 1.065 296 N HN 0.489 nan 8.380 nan 0.000 0.461 297 P HA -0.133 nan 4.420 nan 0.000 0.216 297 P C 0.783 178.086 177.300 0.006 0.000 1.150 297 P CA 1.175 64.260 63.100 -0.026 0.000 0.843 297 P CB 0.241 31.914 31.700 -0.044 0.000 0.787 298 N N -0.721 117.974 118.700 -0.009 0.000 2.166 298 N HA -0.106 4.634 4.740 0.000 0.000 0.186 298 N C 1.659 177.194 175.510 0.041 0.000 1.019 298 N CA 1.493 54.549 53.050 0.010 0.000 0.856 298 N CB -0.506 37.969 38.487 -0.020 0.000 0.993 298 N HN 0.090 nan 8.380 nan 0.000 0.426 299 A N 1.003 123.829 122.820 0.010 0.000 1.929 299 A HA 0.122 4.442 4.320 0.000 0.000 0.216 299 A C 2.350 179.936 177.584 0.003 0.000 1.176 299 A CA 1.488 53.525 52.037 -0.001 0.000 0.628 299 A CB -0.565 18.423 19.000 -0.020 0.000 0.816 299 A HN 0.289 nan 8.150 nan 0.000 0.444 300 A N -1.641 121.185 122.820 0.009 0.000 1.972 300 A HA -0.112 4.208 4.320 0.000 0.000 0.219 300 A C 2.085 179.679 177.584 0.016 0.000 1.169 300 A CA 1.613 53.650 52.037 0.000 0.000 0.635 300 A CB -0.684 18.315 19.000 -0.002 0.000 0.810 300 A HN 0.729 nan 8.150 nan 0.000 0.446 301 Y N 0.068 120.337 120.300 -0.053 0.000 2.337 301 Y HA 0.043 4.593 4.550 0.000 0.000 0.293 301 Y C 1.830 177.693 175.900 -0.060 0.000 1.123 301 Y CA 1.170 59.238 58.100 -0.052 0.000 1.201 301 Y CB -0.105 38.326 38.460 -0.049 0.000 1.011 301 Y HN 0.186 nan 8.280 nan 0.000 0.545 302 L N -0.286 120.935 121.223 -0.004 0.000 2.191 302 L HA -0.202 4.138 4.340 0.000 0.000 0.212 302 L C 1.972 178.750 176.870 -0.153 0.000 1.103 302 L CA 1.220 56.010 54.840 -0.084 0.000 0.769 302 L CB -0.343 41.703 42.059 -0.022 0.000 0.908 302 L HN 0.339 nan 8.230 nan 0.000 0.438 303 I N -0.810 119.682 120.570 -0.130 0.000 2.585 303 I HA -0.196 3.974 4.170 0.000 0.000 0.254 303 I C 2.307 178.331 176.117 -0.154 0.000 1.129 303 I CA 0.668 61.902 61.300 -0.110 0.000 1.455 303 I CB 0.055 38.008 38.000 -0.079 0.000 1.111 303 I HN 0.084 nan 8.210 nan 0.000 0.433 304 I N 0.530 120.971 120.570 -0.216 0.000 2.163 304 I HA -0.336 3.834 4.170 0.000 0.000 0.243 304 I C 2.802 178.741 176.117 -0.296 0.000 1.085 304 I CA 1.470 62.623 61.300 -0.245 0.000 1.347 304 I CB -0.429 37.404 38.000 -0.280 0.000 1.044 304 I HN 0.199 nan 8.210 nan 0.000 0.408 305 R N 0.880 121.105 120.500 -0.459 0.000 2.073 305 R HA -0.152 4.188 4.340 0.000 0.000 0.234 305 R C 2.303 178.478 176.300 -0.208 0.000 1.134 305 R CA 1.757 57.620 56.100 -0.394 0.000 0.952 305 R CB -0.602 29.395 30.300 -0.506 0.000 0.850 305 R HN 0.449 nan 8.270 nan 0.000 0.433 306 G N 0.082 108.779 108.800 -0.172 0.000 2.470 306 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 306 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 306 G C 1.313 176.247 174.900 0.057 0.000 1.121 306 G CA 0.318 45.417 45.100 -0.002 0.000 0.766 306 G HN 0.263 nan 8.290 nan 0.000 0.553 307 M N 0.005 119.591 119.600 -0.023 0.000 2.595 307 M HA 0.138 4.618 4.480 0.000 0.000 0.248 307 M C 1.941 178.240 176.300 -0.002 0.000 1.119 307 M CA 0.356 55.649 55.300 -0.011 0.000 1.079 307 M CB 0.214 32.776 32.600 -0.062 0.000 1.472 307 M HN 0.014 nan 8.290 nan 0.000 0.501 308 K N -0.042 120.346 120.400 -0.020 0.000 2.362 308 K HA -0.055 4.265 4.320 0.000 0.000 0.200 308 K C 1.284 177.957 176.600 0.121 0.000 1.046 308 K CA 1.424 57.706 56.287 -0.008 0.000 0.952 308 K CB -0.303 32.168 32.500 -0.047 0.000 0.753 308 K HN 0.386 nan 8.250 nan 0.000 0.466 309 T N -2.007 112.634 114.554 0.144 0.000 3.380 309 T HA 0.154 4.504 4.350 0.000 0.000 0.289 309 T C 1.158 175.959 174.700 0.168 0.000 1.012 309 T CA -0.446 61.752 62.100 0.165 0.000 0.944 309 T CB 0.050 68.973 68.868 0.092 0.000 1.172 309 T HN -0.112 nan 8.240 nan 0.000 0.502 310 L N 3.014 124.381 121.223 0.240 0.000 1.961 310 L HA -0.077 4.263 4.340 0.000 0.000 0.210 310 L C 2.757 179.744 176.870 0.194 0.000 1.072 310 L CA 2.375 57.321 54.840 0.178 0.000 0.749 310 L CB -0.936 41.190 42.059 0.110 0.000 0.889 310 L HN 0.634 nan 8.230 nan 0.000 0.432 311 H N -0.444 118.627 119.070 0.001 0.000 2.394 311 H HA -0.211 4.345 4.556 0.000 0.000 0.297 311 H C 2.185 177.517 175.328 0.008 0.000 1.113 311 H CA 2.218 58.264 56.048 -0.003 0.000 1.277 311 H CB -1.319 28.441 29.762 -0.004 0.000 1.370 311 H HN 0.445 nan 8.280 nan 0.000 0.506 312 L N 0.238 121.153 121.223 -0.514 0.000 2.005 312 L HA -0.105 4.235 4.340 0.000 0.000 0.207 312 L C 3.197 179.998 176.870 -0.115 0.000 1.072 312 L CA 1.457 56.078 54.840 -0.365 0.000 0.744 312 L CB -0.413 41.427 42.059 -0.365 0.000 0.895 312 L HN 0.193 nan 8.230 nan 0.000 0.433 313 R N -0.355 120.120 120.500 -0.042 0.000 2.082 313 R HA -0.147 4.194 4.340 0.000 0.000 0.234 313 R C 2.232 178.569 176.300 0.061 0.000 1.136 313 R CA 1.537 57.655 56.100 0.030 0.000 0.935 313 R CB -0.689 29.647 30.300 0.061 0.000 0.842 313 R HN 0.153 nan 8.270 nan 0.000 0.430 314 V N 1.342 121.288 119.914 0.054 0.000 2.231 314 V HA -0.355 3.765 4.120 0.000 0.000 0.250 314 V C 2.415 178.515 176.094 0.011 0.000 1.058 314 V CA 2.015 64.327 62.300 0.020 0.000 1.022 314 V CB -0.741 31.067 31.823 -0.025 0.000 0.640 314 V HN 0.414 nan 8.190 nan 0.000 0.445 315 Q N -0.649 119.147 119.800 -0.006 0.000 2.047 315 Q HA -0.400 3.940 4.340 0.000 0.000 0.211 315 Q C 2.411 178.406 176.000 -0.009 0.000 1.005 315 Q CA 2.780 58.573 55.803 -0.017 0.000 0.866 315 Q CB -0.249 28.468 28.738 -0.033 0.000 0.938 315 Q HN 0.746 nan 8.270 nan 0.000 0.414 316 Q N 0.200 120.001 119.800 0.001 0.000 2.084 316 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 316 Q C 1.855 177.878 176.000 0.039 0.000 0.978 316 Q CA 1.845 57.654 55.803 0.011 0.000 0.844 316 Q CB 0.003 28.757 28.738 0.026 0.000 0.898 316 Q HN 0.393 nan 8.270 nan 0.000 0.426 317 Q N -0.357 119.501 119.800 0.095 0.000 2.119 317 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 317 Q C 1.835 177.917 176.000 0.136 0.000 0.972 317 Q CA 1.172 57.080 55.803 0.175 0.000 0.847 317 Q CB -0.168 28.742 28.738 0.286 0.000 0.903 317 Q HN 0.439 nan 8.270 nan 0.000 0.433 318 N N 0.409 119.160 118.700 0.085 0.000 2.166 318 N HA -0.088 4.652 4.740 0.000 0.000 0.186 318 N C 1.785 177.323 175.510 0.047 0.000 1.019 318 N CA 1.284 54.392 53.050 0.097 0.000 0.856 318 N CB -0.139 38.369 38.487 0.035 0.000 0.993 318 N HN 0.088 nan 8.380 nan 0.000 0.426 319 S N -0.137 115.538 115.700 -0.042 0.000 2.329 319 S HA -0.057 4.413 4.470 0.000 0.000 0.215 319 S C 2.039 176.453 174.600 -0.309 0.000 1.031 319 S CA 1.392 59.501 58.200 -0.152 0.000 0.985 319 S CB -0.717 62.383 63.200 -0.168 0.000 0.917 319 S HN 0.357 nan 8.310 nan 0.000 0.441 320 T N 2.839 117.208 114.554 -0.308 0.000 2.685 320 T HA -0.177 4.173 4.350 0.000 0.000 0.268 320 T C 2.062 176.386 174.700 -0.626 0.000 1.034 320 T CA 1.433 63.269 62.100 -0.441 0.000 1.149 320 T CB -0.673 68.096 68.868 -0.167 0.000 0.860 320 T HN 0.460 nan 8.240 nan 0.000 0.449 321 A N 1.389 123.942 122.820 -0.446 0.000 1.841 321 A HA -0.061 4.259 4.320 0.000 0.000 0.216 321 A C 2.269 179.470 177.584 -0.639 0.000 1.199 321 A CA 1.716 53.470 52.037 -0.471 0.000 0.621 321 A CB -1.095 17.944 19.000 0.065 0.000 0.835 321 A HN 0.400 nan 8.150 nan 0.000 0.445 322 L N 0.033 120.973 121.223 -0.471 0.000 1.990 322 L HA -0.228 4.112 4.340 0.000 0.000 0.213 322 L C 2.585 179.229 176.870 -0.377 0.000 1.072 322 L CA 2.310 56.890 54.840 -0.432 0.000 0.755 322 L CB -0.616 41.423 42.059 -0.034 0.000 0.889 322 L HN 0.385 nan 8.230 nan 0.000 0.432 323 R N -1.512 118.761 120.500 -0.379 0.000 2.083 323 R HA -0.161 4.179 4.340 0.000 0.000 0.237 323 R C 2.134 178.299 176.300 -0.225 0.000 1.137 323 R CA 1.671 57.566 56.100 -0.342 0.000 0.951 323 R CB -0.508 29.400 30.300 -0.654 0.000 0.851 323 R HN 0.373 nan 8.270 nan 0.000 0.434 324 M N 0.109 119.532 119.600 -0.295 0.000 2.229 324 M HA -0.029 4.451 4.480 0.000 0.000 0.264 324 M C 2.348 178.502 176.300 -0.244 0.000 1.063 324 M CA 1.139 56.299 55.300 -0.233 0.000 1.114 324 M CB -0.943 31.330 32.600 -0.545 0.000 1.387 324 M HN 0.164 nan 8.290 nan 0.000 0.420 325 A N 0.342 122.965 122.820 -0.329 0.000 1.858 325 A HA -0.190 4.130 4.320 0.000 0.000 0.216 325 A C 2.080 179.554 177.584 -0.184 0.000 1.190 325 A CA 1.806 53.681 52.037 -0.269 0.000 0.617 325 A CB -0.674 18.034 19.000 -0.486 0.000 0.827 325 A HN 0.556 nan 8.150 nan 0.000 0.443 326 E N -0.247 119.846 120.200 -0.178 0.000 2.038 326 E HA -0.183 4.167 4.350 0.000 0.000 0.195 326 E C 1.958 178.498 176.600 -0.100 0.000 1.000 326 E CA 1.379 57.705 56.400 -0.124 0.000 0.803 326 E CB -0.406 29.228 29.700 -0.109 0.000 0.750 326 E HN 0.675 nan 8.360 nan 0.000 0.448 327 I N 1.200 121.718 120.570 -0.086 0.000 2.194 327 I HA -0.327 3.843 4.170 0.000 0.000 0.246 327 I C 2.471 178.548 176.117 -0.066 0.000 1.093 327 I CA 1.166 62.433 61.300 -0.055 0.000 1.355 327 I CB -0.297 37.688 38.000 -0.026 0.000 1.046 327 I HN 0.136 nan 8.210 nan 0.000 0.413 328 L N 0.211 121.350 121.223 -0.139 0.000 2.056 328 L HA -0.220 4.120 4.340 0.000 0.000 0.207 328 L C 2.623 179.416 176.870 -0.128 0.000 1.078 328 L CA 1.451 56.161 54.840 -0.216 0.000 0.749 328 L CB -0.510 41.292 42.059 -0.428 0.000 0.901 328 L HN 0.288 nan 8.230 nan 0.000 0.433 329 E N 0.515 120.647 120.200 -0.113 0.000 2.085 329 E HA -0.254 4.096 4.350 0.000 0.000 0.194 329 E C 2.023 178.580 176.600 -0.072 0.000 0.994 329 E CA 1.449 57.790 56.400 -0.098 0.000 0.801 329 E CB -0.033 29.599 29.700 -0.112 0.000 0.743 329 E HN 0.436 nan 8.360 nan 0.000 0.453 330 A N 0.367 123.151 122.820 -0.060 0.000 2.167 330 A HA -0.070 4.250 4.320 0.000 0.000 0.214 330 A C 0.860 178.419 177.584 -0.042 0.000 1.151 330 A CA 0.132 52.135 52.037 -0.056 0.000 0.735 330 A CB -0.449 18.515 19.000 -0.061 0.000 0.802 330 A HN 0.382 nan 8.150 nan 0.000 0.467 331 H N 0.984 119.992 119.070 -0.104 0.000 2.848 331 H HA 0.112 4.668 4.556 0.000 0.000 0.341 331 H C -1.540 173.741 175.328 -0.079 0.000 1.060 331 H CA -1.144 54.846 56.048 -0.097 0.000 1.444 331 H CB 1.337 31.020 29.762 -0.131 0.000 1.446 331 H HN 0.124 nan 8.280 nan 0.000 0.583 332 P HA -0.056 nan 4.420 nan 0.000 0.223 332 P C 0.680 178.055 177.300 0.124 0.000 1.151 332 P CA 1.029 64.122 63.100 -0.013 0.000 0.787 332 P CB 0.461 32.097 31.700 -0.108 0.000 0.788 333 K N -0.715 119.919 120.400 0.389 0.000 2.404 333 K HA 0.152 4.472 4.320 0.000 0.000 0.194 333 K C 0.127 176.755 176.600 0.048 0.000 1.023 333 K CA 0.095 56.490 56.287 0.180 0.000 1.094 333 K CB 0.340 32.922 32.500 0.136 0.000 0.841 333 K HN -0.053 nan 8.250 nan 0.000 0.523 334 V N 1.412 121.366 119.914 0.067 0.000 2.333 334 V HA 0.227 4.347 4.120 0.000 0.000 0.274 334 V C 1.020 177.148 176.094 0.057 0.000 1.028 334 V CA -0.426 61.885 62.300 0.018 0.000 0.851 334 V CB 1.304 33.088 31.823 -0.066 0.000 1.000 334 V HN 0.167 nan 8.190 nan 0.000 0.456 335 R N 2.354 122.910 120.500 0.093 0.000 2.062 335 R HA 0.007 4.347 4.340 0.000 0.000 0.229 335 R C 0.615 176.975 176.300 0.101 0.000 1.128 335 R CA 1.052 57.207 56.100 0.093 0.000 0.960 335 R CB 0.206 30.575 30.300 0.115 0.000 0.855 335 R HN 0.757 nan 8.270 nan 0.000 0.432 336 H N -1.012 118.078 119.070 0.034 0.000 2.996 336 H HA 0.366 4.923 4.556 0.000 0.000 0.368 336 H C -1.782 173.508 175.328 -0.063 0.000 1.185 336 H CA -0.664 55.339 56.048 -0.076 0.000 1.160 336 H CB 1.943 31.622 29.762 -0.137 0.000 1.820 336 H HN -0.103 nan 8.280 nan 0.000 0.547 337 V N 5.331 125.248 119.914 0.005 0.000 2.588 337 V HA 0.278 4.398 4.120 0.000 0.000 0.304 337 V C -1.115 175.012 176.094 0.056 0.000 1.042 337 V CA -0.646 61.738 62.300 0.140 0.000 0.877 337 V CB 1.564 33.432 31.823 0.075 0.000 0.996 337 V HN 0.577 nan 8.190 nan 0.000 0.425 338 Y N 4.656 125.238 120.300 0.470 0.000 2.331 338 Y HA 0.713 5.263 4.550 0.000 0.000 0.338 338 Y C -0.575 175.601 175.900 0.460 0.000 0.976 338 Y CA -0.705 57.671 58.100 0.460 0.000 1.137 338 Y CB 1.327 40.039 38.460 0.420 0.000 1.172 338 Y HN 0.633 nan 8.280 nan 0.000 0.478 339 Y N 5.115 125.626 120.300 0.353 0.000 2.294 339 Y HA 0.264 4.814 4.550 0.000 0.000 0.316 339 Y C -2.527 173.256 175.900 -0.194 0.000 1.265 339 Y CA -2.427 55.728 58.100 0.093 0.000 1.149 339 Y CB 2.041 40.546 38.460 0.075 0.000 1.293 339 Y HN 0.272 nan 8.280 nan 0.000 0.416 340 P HA -0.071 nan 4.420 nan 0.000 0.221 340 P C 1.351 178.118 177.300 -0.889 0.000 1.145 340 P CA 2.129 64.658 63.100 -0.951 0.000 0.795 340 P CB 0.288 31.613 31.700 -0.625 0.000 0.775 341 G N -0.970 107.146 108.800 -1.140 0.000 2.484 341 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 341 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 341 G C 0.577 175.222 174.900 -0.424 0.000 1.130 341 G CA 0.071 44.489 45.100 -1.137 0.000 0.784 341 G HN 0.211 nan 8.290 nan 0.000 0.543 342 L N 0.271 121.370 121.223 -0.207 0.000 2.453 342 L HA 0.157 4.497 4.340 0.000 0.000 0.261 342 L C 1.607 178.069 176.870 -0.679 0.000 1.179 342 L CA -0.448 54.224 54.840 -0.280 0.000 0.813 342 L CB 0.866 42.879 42.059 -0.076 0.000 1.110 342 L HN 0.130 nan 8.230 nan 0.000 0.466 343 Q N 0.426 119.874 119.800 -0.587 0.000 2.311 343 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 343 Q C 1.799 177.671 176.000 -0.213 0.000 0.954 343 Q CA 1.195 56.657 55.803 -0.569 0.000 0.885 343 Q CB 0.212 28.796 28.738 -0.256 0.000 0.963 343 Q HN 0.829 nan 8.270 nan 0.000 0.471 344 S N -0.407 115.200 115.700 -0.154 0.000 2.607 344 S HA -0.032 4.438 4.470 0.000 0.000 0.224 344 S C 0.653 175.255 174.600 0.003 0.000 0.969 344 S CA -0.100 58.050 58.200 -0.083 0.000 0.927 344 S CB -0.228 62.881 63.200 -0.152 0.000 0.772 344 S HN 0.301 nan 8.310 nan 0.000 0.533 345 H N 3.009 122.055 119.070 -0.039 0.000 2.767 345 H HA 0.192 4.748 4.556 0.000 0.000 0.316 345 H C -1.849 173.547 175.328 0.112 0.000 1.059 345 H CA -1.599 54.483 56.048 0.057 0.000 1.461 345 H CB 1.310 31.097 29.762 0.042 0.000 1.475 345 H HN -0.024 nan 8.280 nan 0.000 0.531 346 P HA -0.209 nan 4.420 nan 0.000 0.218 346 P C 0.349 177.748 177.300 0.165 0.000 1.154 346 P CA 1.584 64.669 63.100 -0.025 0.000 0.872 346 P CB 0.291 31.907 31.700 -0.140 0.000 0.790 347 E N -2.226 118.112 120.200 0.230 0.000 2.609 347 E HA 0.030 4.380 4.350 0.000 0.000 0.208 347 E C 0.954 177.597 176.600 0.071 0.000 1.013 347 E CA -0.265 56.179 56.400 0.073 0.000 1.093 347 E CB -0.876 28.843 29.700 0.032 0.000 1.129 347 E HN 0.384 nan 8.360 nan 0.000 0.450 348 H N 2.812 121.986 119.070 0.172 0.000 2.422 348 H HA -0.179 4.377 4.556 0.000 0.000 0.298 348 H C 2.031 177.383 175.328 0.040 0.000 1.098 348 H CA 2.534 58.617 56.048 0.057 0.000 1.315 348 H CB -0.018 29.791 29.762 0.079 0.000 1.382 348 H HN 0.401 nan 8.280 nan 0.000 0.523 349 H N -1.036 117.998 119.070 -0.060 0.000 2.423 349 H HA -0.045 4.511 4.556 0.000 0.000 0.297 349 H C 2.256 177.543 175.328 -0.068 0.000 1.075 349 H CA 1.354 57.333 56.048 -0.116 0.000 1.342 349 H CB -0.575 29.174 29.762 -0.022 0.000 1.395 349 H HN 0.452 nan 8.280 nan 0.000 0.530 350 I N 1.324 121.577 120.570 -0.529 0.000 2.277 350 I HA -0.115 4.055 4.170 0.000 0.000 0.243 350 I C 3.026 179.068 176.117 -0.124 0.000 1.094 350 I CA 0.901 62.026 61.300 -0.292 0.000 1.393 350 I CB -0.371 37.442 38.000 -0.313 0.000 1.078 350 I HN 0.284 nan 8.210 nan 0.000 0.417 351 A N 0.654 123.418 122.820 -0.093 0.000 1.917 351 A HA -0.277 4.043 4.320 0.000 0.000 0.219 351 A C 2.355 180.021 177.584 0.137 0.000 1.182 351 A CA 1.866 53.934 52.037 0.051 0.000 0.633 351 A CB -0.571 18.489 19.000 0.100 0.000 0.819 351 A HN 0.297 nan 8.150 nan 0.000 0.448 352 K N -0.421 120.008 120.400 0.049 0.000 2.147 352 K HA -0.161 4.159 4.320 0.000 0.000 0.205 352 K C 2.166 178.769 176.600 0.006 0.000 1.049 352 K CA 1.615 57.936 56.287 0.057 0.000 0.936 352 K CB -0.089 32.324 32.500 -0.145 0.000 0.722 352 K HN 0.610 nan 8.250 nan 0.000 0.446 353 K N 0.760 121.147 120.400 -0.020 0.000 2.186 353 K HA -0.122 4.198 4.320 0.000 0.000 0.202 353 K C 1.577 178.164 176.600 -0.023 0.000 1.052 353 K CA 1.140 57.418 56.287 -0.016 0.000 0.965 353 K CB 0.211 32.706 32.500 -0.007 0.000 0.746 353 K HN 0.187 nan 8.250 nan 0.000 0.457 354 Q N 0.063 119.845 119.800 -0.031 0.000 2.171 354 Q HA 0.260 4.600 4.340 0.000 0.000 0.218 354 Q C -0.158 175.806 176.000 -0.060 0.000 0.822 354 Q CA -0.323 55.458 55.803 -0.037 0.000 0.987 354 Q CB 0.496 29.216 28.738 -0.030 0.000 1.144 354 Q HN 0.140 nan 8.270 nan 0.000 0.494 355 M N 0.796 120.342 119.600 -0.089 0.000 2.518 355 M HA 0.291 4.771 4.480 0.000 0.000 0.300 355 M C 0.084 176.214 176.300 -0.283 0.000 1.175 355 M CA -0.453 54.737 55.300 -0.184 0.000 0.890 355 M CB 2.463 34.930 32.600 -0.221 0.000 1.710 355 M HN 0.143 nan 8.290 nan 0.000 0.453 356 T N -2.129 112.242 114.554 -0.306 0.000 3.001 356 T HA 0.411 4.761 4.350 0.000 0.000 0.251 356 T C 0.476 174.908 174.700 -0.445 0.000 1.040 356 T CA 0.258 62.184 62.100 -0.291 0.000 0.985 356 T CB 0.277 69.046 68.868 -0.165 0.000 1.011 356 T HN 0.813 nan 8.240 nan 0.000 0.509 357 G N -0.186 108.256 108.800 -0.596 0.000 2.694 357 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 357 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 357 G C -1.105 173.288 174.900 -0.844 0.000 1.386 357 G CA -0.927 43.802 45.100 -0.619 0.000 0.872 357 G HN 0.110 nan 8.290 nan 0.000 0.475 358 F N 0.699 120.624 119.950 -0.042 0.000 2.791 358 F HA 0.529 5.056 4.527 0.000 0.000 0.316 358 F C 1.241 176.954 175.800 -0.145 0.000 1.134 358 F CA -0.226 57.652 58.000 -0.204 0.000 1.222 358 F CB 0.711 39.449 39.000 -0.437 0.000 1.034 358 F HN 1.065 nan 8.300 nan 0.000 0.516 359 G N 0.492 109.341 108.800 0.081 0.000 2.860 359 G HA2 -0.013 3.947 3.960 0.000 0.000 0.553 359 G HA3 -0.013 3.947 3.960 0.000 0.000 0.553 359 G C 0.838 175.953 174.900 0.358 0.000 1.439 359 G CA -0.415 44.757 45.100 0.121 0.000 0.879 359 G HN 0.649 nan 8.290 nan 0.000 0.545 360 G N -0.450 108.611 108.800 0.434 0.000 3.126 360 G HA2 0.656 4.616 3.960 0.000 0.000 0.224 360 G HA3 0.656 4.616 3.960 0.000 0.000 0.224 360 G C 0.681 176.013 174.900 0.720 0.000 1.142 360 G CA 1.275 46.735 45.100 0.600 0.000 0.759 360 G HN 1.909 nan 8.290 nan 0.000 0.550 361 A N 0.319 123.539 122.820 0.667 0.000 2.290 361 A HA 0.711 5.031 4.320 0.000 0.000 0.310 361 A C -0.924 177.000 177.584 0.565 0.000 1.202 361 A CA -0.334 52.025 52.037 0.536 0.000 0.837 361 A CB 1.528 20.788 19.000 0.434 0.000 1.139 361 A HN 0.251 nan 8.150 nan 0.000 0.509 362 V N 2.348 122.590 119.914 0.547 0.000 2.623 362 V HA 0.482 4.602 4.120 0.000 0.000 0.304 362 V C -0.118 176.290 176.094 0.524 0.000 1.054 362 V CA -0.438 62.220 62.300 0.596 0.000 0.882 362 V CB 2.080 34.297 31.823 0.657 0.000 1.002 362 V HN 0.903 nan 8.190 nan 0.000 0.424 363 S N 5.173 121.169 115.700 0.492 0.000 2.472 363 S HA 0.922 5.392 4.470 0.000 0.000 0.303 363 S C -0.834 174.164 174.600 0.663 0.000 1.099 363 S CA -0.493 57.931 58.200 0.374 0.000 1.077 363 S CB 1.288 64.575 63.200 0.145 0.000 1.031 363 S HN 0.683 nan 8.310 nan 0.000 0.487 364 F N -0.673 119.522 119.950 0.408 0.000 2.654 364 F HA 0.627 5.154 4.527 0.000 0.000 0.308 364 F C -0.929 175.054 175.800 0.304 0.000 1.108 364 F CA -1.146 57.081 58.000 0.379 0.000 0.957 364 F CB 1.006 40.137 39.000 0.218 0.000 1.309 364 F HN 0.368 nan 8.300 nan 0.000 0.446 365 E N 2.272 122.738 120.200 0.443 0.000 2.156 365 E HA 0.514 4.864 4.350 0.000 0.000 0.279 365 E C -0.820 175.928 176.600 0.246 0.000 0.965 365 E CA -1.060 55.506 56.400 0.277 0.000 0.789 365 E CB 2.592 32.462 29.700 0.283 0.000 1.098 365 E HN 0.474 nan 8.360 nan 0.000 0.397 366 V N 2.107 122.114 119.914 0.156 0.000 2.953 366 V HA -0.036 4.084 4.120 0.000 0.000 0.304 366 V C 0.526 176.664 176.094 0.073 0.000 1.073 366 V CA -0.199 62.152 62.300 0.085 0.000 1.064 366 V CB 1.245 33.075 31.823 0.011 0.000 1.047 366 V HN 0.697 nan 8.190 nan 0.000 0.478 367 D N 1.939 122.366 120.400 0.045 0.000 2.688 367 D HA 0.450 5.090 4.640 0.000 0.000 0.228 367 D C 0.262 176.591 176.300 0.048 0.000 1.116 367 D CA 0.794 54.825 54.000 0.051 0.000 1.023 367 D CB -0.291 40.536 40.800 0.046 0.000 1.100 367 D HN 0.730 nan 8.370 nan 0.000 0.487 368 G N 1.170 110.005 108.800 0.057 0.000 2.604 368 G HA2 0.318 4.278 3.960 0.000 0.000 0.242 368 G HA3 0.318 4.278 3.960 0.000 0.000 0.242 368 G C -1.283 173.656 174.900 0.064 0.000 1.208 368 G CA -0.496 44.639 45.100 0.058 0.000 0.912 368 G HN 0.313 nan 8.290 nan 0.000 0.502 369 D N -0.807 119.633 120.400 0.067 0.000 2.553 369 D HA 0.326 4.966 4.640 0.000 0.000 0.249 369 D C 1.478 177.827 176.300 0.080 0.000 1.062 369 D CA -0.828 53.215 54.000 0.071 0.000 1.085 369 D CB 1.083 41.923 40.800 0.066 0.000 1.350 369 D HN 0.347 nan 8.370 nan 0.000 0.575 370 L N -0.241 121.036 121.223 0.091 0.000 2.051 370 L HA -0.187 4.153 4.340 0.000 0.000 0.214 370 L C 1.895 178.811 176.870 0.077 0.000 1.076 370 L CA 1.581 56.481 54.840 0.099 0.000 0.758 370 L CB -0.592 41.556 42.059 0.148 0.000 0.890 370 L HN 0.452 nan 8.230 nan 0.000 0.433 371 L N -0.741 120.528 121.223 0.076 0.000 2.044 371 L HA -0.173 4.167 4.340 0.000 0.000 0.205 371 L C 2.536 179.445 176.870 0.065 0.000 1.075 371 L CA 1.883 56.761 54.840 0.062 0.000 0.747 371 L CB -1.222 40.874 42.059 0.061 0.000 0.903 371 L HN 0.291 nan 8.230 nan 0.000 0.435 372 T N -0.732 113.865 114.554 0.073 0.000 2.737 372 T HA -0.154 4.196 4.350 0.000 0.000 0.265 372 T C 1.809 176.580 174.700 0.117 0.000 1.038 372 T CA 1.870 64.021 62.100 0.085 0.000 1.144 372 T CB -0.086 68.827 68.868 0.076 0.000 0.866 372 T HN 0.333 nan 8.240 nan 0.000 0.434 373 T N 2.018 116.641 114.554 0.115 0.000 2.699 373 T HA -0.123 4.227 4.350 0.000 0.000 0.268 373 T C 2.287 177.094 174.700 0.180 0.000 1.036 373 T CA 1.285 63.479 62.100 0.157 0.000 1.147 373 T CB -0.527 68.409 68.868 0.114 0.000 0.862 373 T HN 0.434 nan 8.240 nan 0.000 0.446 374 A N 1.359 124.236 122.820 0.096 0.000 1.933 374 A HA -0.090 4.230 4.320 0.000 0.000 0.218 374 A C 2.238 179.854 177.584 0.053 0.000 1.175 374 A CA 1.657 53.720 52.037 0.044 0.000 0.628 374 A CB -0.509 18.491 19.000 0.000 0.000 0.814 374 A HN 0.420 nan 8.150 nan 0.000 0.444 375 K N -1.341 119.110 120.400 0.085 0.000 2.103 375 K HA -0.192 4.128 4.320 0.000 0.000 0.207 375 K C 1.778 178.451 176.600 0.122 0.000 1.048 375 K CA 1.734 58.071 56.287 0.083 0.000 0.930 375 K CB -0.326 32.230 32.500 0.092 0.000 0.716 375 K HN 0.486 nan 8.250 nan 0.000 0.444 376 F N 1.382 121.354 119.950 0.036 0.000 2.075 376 F HA -0.201 4.326 4.527 0.000 0.000 0.297 376 F C 1.965 177.798 175.800 0.056 0.000 1.113 376 F CA 1.736 59.770 58.000 0.056 0.000 1.218 376 F CB -0.864 38.187 39.000 0.084 0.000 0.984 376 F HN -0.106 nan 8.300 nan 0.000 0.472 377 V N -0.761 118.958 119.914 -0.324 0.000 2.594 377 V HA -0.196 3.924 4.120 0.000 0.000 0.253 377 V C 1.747 177.679 176.094 -0.271 0.000 1.069 377 V CA 2.436 64.470 62.300 -0.443 0.000 1.082 377 V CB -0.991 30.708 31.823 -0.208 0.000 0.680 377 V HN 0.268 nan 8.190 nan 0.000 0.469 378 D N 0.886 121.197 120.400 -0.148 0.000 2.312 378 D HA 0.126 4.766 4.640 0.000 0.000 0.211 378 D C 2.117 178.360 176.300 -0.095 0.000 0.964 378 D CA 1.455 55.396 54.000 -0.098 0.000 0.877 378 D CB 0.016 40.787 40.800 -0.048 0.000 0.924 378 D HN 0.637 nan 8.370 nan 0.000 0.515 379 A N -0.004 122.748 122.820 -0.114 0.000 2.021 379 A HA 0.101 4.421 4.320 0.000 0.000 0.216 379 A C 1.124 178.646 177.584 -0.103 0.000 1.163 379 A CA 0.028 52.021 52.037 -0.073 0.000 0.676 379 A CB -0.319 18.678 19.000 -0.005 0.000 0.818 379 A HN 0.149 nan 8.150 nan 0.000 0.453 380 L N -0.011 121.095 121.223 -0.195 0.000 2.499 380 L HA 0.024 4.364 4.340 0.000 0.000 0.281 380 L C 1.257 178.060 176.870 -0.112 0.000 1.234 380 L CA 0.203 54.952 54.840 -0.152 0.000 0.839 380 L CB 0.343 42.277 42.059 -0.208 0.000 1.104 380 L HN 0.269 nan 8.230 nan 0.000 0.500 381 K N 1.957 122.308 120.400 -0.081 0.000 2.474 381 K HA 0.255 4.575 4.320 0.000 0.000 0.204 381 K C 1.458 177.982 176.600 -0.127 0.000 1.220 381 K CA 0.204 56.436 56.287 -0.092 0.000 0.966 381 K CB 0.735 33.199 32.500 -0.059 0.000 1.049 381 K HN 0.504 nan 8.250 nan 0.000 0.554 382 I N 2.359 122.871 120.570 -0.097 0.000 2.385 382 I HA 0.002 4.172 4.170 0.000 0.000 0.244 382 I C -1.506 174.480 176.117 -0.218 0.000 1.089 382 I CA -0.256 60.974 61.300 -0.117 0.000 1.410 382 I CB -0.671 37.327 38.000 -0.004 0.000 1.117 382 I HN -0.019 nan 8.210 nan 0.000 0.429 383 P HA 0.034 nan 4.420 nan 0.000 0.274 383 P C -1.350 175.775 177.300 -0.293 0.000 1.231 383 P CA 0.288 63.246 63.100 -0.237 0.000 0.790 383 P CB 0.390 31.887 31.700 -0.339 0.000 0.951 384 Y N 0.298 120.510 120.300 -0.147 0.000 2.320 384 Y HA 0.310 4.860 4.550 0.000 0.000 0.324 384 Y C 1.055 176.858 175.900 -0.163 0.000 1.190 384 Y CA -0.317 57.706 58.100 -0.128 0.000 1.215 384 Y CB 0.664 39.065 38.460 -0.099 0.000 1.221 384 Y HN 0.135 nan 8.280 nan 0.000 0.486 385 I N 3.726 124.317 120.570 0.035 0.000 2.281 385 I HA 0.532 4.702 4.170 0.000 0.000 0.293 385 I C 0.047 176.144 176.117 -0.034 0.000 1.085 385 I CA 0.087 61.356 61.300 -0.051 0.000 1.257 385 I CB -0.375 37.583 38.000 -0.070 0.000 1.430 385 I HN 0.676 nan 8.210 nan 0.000 0.489 386 A N 7.902 130.692 122.820 -0.050 0.000 2.540 386 A HA 0.809 5.129 4.320 0.000 0.000 0.291 386 A C -2.906 174.650 177.584 -0.045 0.000 1.083 386 A CA -0.999 51.006 52.037 -0.053 0.000 0.650 386 A CB 1.152 20.111 19.000 -0.068 0.000 1.292 386 A HN 0.342 nan 8.150 nan 0.000 0.435 387 P HA 0.587 nan 4.420 nan 0.000 0.297 387 P C 0.361 177.648 177.300 -0.022 0.000 1.303 387 P CA 0.703 63.799 63.100 -0.006 0.000 0.753 387 P CB 0.686 32.384 31.700 -0.003 0.000 1.281 388 S N -2.362 113.336 115.700 -0.004 0.000 3.918 388 S HA 0.026 4.496 4.470 0.000 0.000 0.653 388 S C -1.030 173.557 174.600 -0.022 0.000 1.661 388 S CA 0.531 58.636 58.200 -0.158 0.000 1.805 388 S CB -1.544 61.512 63.200 -0.239 0.000 0.331 388 S HN 0.704 nan 8.310 nan 0.000 1.611 389 F N -2.626 117.179 119.950 -0.241 0.000 2.829 389 F HA 0.628 5.155 4.527 0.000 0.000 0.319 389 F C 0.734 176.208 175.800 -0.545 0.000 1.153 389 F CA 0.041 57.868 58.000 -0.288 0.000 0.912 389 F CB 0.754 39.632 39.000 -0.204 0.000 1.292 389 F HN 1.782 nan 8.300 nan 0.000 0.447 390 G N -0.360 108.168 108.800 -0.454 0.000 2.231 390 G HA2 0.243 4.203 3.960 0.000 0.000 0.206 390 G HA3 0.243 4.203 3.960 0.000 0.000 0.206 390 G C 0.313 174.964 174.900 -0.414 0.000 0.996 390 G CA -0.070 44.390 45.100 -1.067 0.000 0.645 390 G HN 1.723 nan 8.290 nan 0.000 0.498 391 G N -1.043 107.615 108.800 -0.236 0.000 2.528 391 G HA2 0.442 4.402 3.960 0.000 0.000 0.289 391 G HA3 0.442 4.402 3.960 0.000 0.000 0.289 391 G C 1.329 176.191 174.900 -0.064 0.000 1.192 391 G CA 0.439 45.451 45.100 -0.147 0.000 0.921 391 G HN 0.653 nan 8.290 nan 0.000 0.512 392 C N -0.530 118.703 119.300 -0.111 0.000 2.413 392 C HA -0.006 4.454 4.460 0.000 0.000 0.277 392 C C 1.275 176.290 174.990 0.042 0.000 1.265 392 C CA 0.497 59.488 59.018 -0.045 0.000 1.752 392 C CB -0.993 26.685 27.740 -0.104 0.000 1.998 392 C HN 0.654 nan 8.230 nan 0.000 0.489 393 E N 1.229 121.460 120.200 0.052 0.000 2.316 393 E HA 0.244 4.594 4.350 0.000 0.000 0.275 393 E C 0.071 176.736 176.600 0.108 0.000 1.029 393 E CA 0.194 56.665 56.400 0.118 0.000 0.871 393 E CB 0.511 30.344 29.700 0.221 0.000 1.022 393 E HN 0.219 nan 8.360 nan 0.000 0.418 394 S N 2.308 118.068 115.700 0.101 0.000 2.565 394 S HA 0.386 4.856 4.470 0.000 0.000 0.276 394 S C 0.089 174.651 174.600 -0.064 0.000 1.326 394 S CA -0.375 57.864 58.200 0.065 0.000 1.045 394 S CB 0.226 63.522 63.200 0.160 0.000 0.918 394 S HN 0.315 nan 8.310 nan 0.000 0.505 395 I N 2.488 122.943 120.570 -0.191 0.000 2.730 395 I HA 0.580 4.750 4.170 0.000 0.000 0.298 395 I C -0.859 174.956 176.117 -0.504 0.000 1.089 395 I CA -0.983 60.179 61.300 -0.230 0.000 1.041 395 I CB 2.128 40.079 38.000 -0.082 0.000 1.235 395 I HN 0.304 nan 8.210 nan 0.000 0.423 396 V N 1.118 120.780 119.914 -0.420 0.000 3.078 396 V HA 0.806 4.926 4.120 0.000 0.000 0.311 396 V C -1.336 174.624 176.094 -0.223 0.000 1.138 396 V CA -0.563 61.470 62.300 -0.445 0.000 1.007 396 V CB 2.244 33.755 31.823 -0.520 0.000 1.045 396 V HN 0.906 nan 8.190 nan 0.000 0.432 397 D N 1.148 121.447 120.400 -0.168 0.000 2.728 397 D HA 0.178 4.818 4.640 0.000 0.000 0.249 397 D C -1.483 174.768 176.300 -0.082 0.000 1.225 397 D CA -0.569 53.368 54.000 -0.105 0.000 0.748 397 D CB 2.165 42.926 40.800 -0.065 0.000 1.326 397 D HN 0.570 nan 8.370 nan 0.000 0.426 398 Q N 1.131 120.893 119.800 -0.064 0.000 2.466 398 Q HA 0.330 4.670 4.340 0.000 0.000 0.242 398 Q C -1.778 174.222 176.000 0.001 0.000 1.046 398 Q CA -1.909 53.869 55.803 -0.041 0.000 0.841 398 Q CB 1.773 30.484 28.738 -0.044 0.000 1.193 398 Q HN 0.200 nan 8.270 nan 0.000 0.508 399 P HA -0.320 nan 4.420 nan 0.000 0.218 399 P C 0.789 178.231 177.300 0.237 0.000 1.150 399 P CA 1.663 64.832 63.100 0.116 0.000 0.841 399 P CB 0.299 32.022 31.700 0.039 0.000 0.784 400 A N -0.793 122.116 122.820 0.148 0.000 1.865 400 A HA -0.213 4.107 4.320 0.000 0.000 0.217 400 A C 2.203 179.994 177.584 0.346 0.000 1.191 400 A CA 1.955 54.134 52.037 0.236 0.000 0.623 400 A CB -1.520 17.593 19.000 0.188 0.000 0.826 400 A HN 0.161 nan 8.150 nan 0.000 0.444 401 I N -1.595 119.045 120.570 0.118 0.000 2.277 401 I HA -0.162 4.008 4.170 0.000 0.000 0.243 401 I C 2.686 178.778 176.117 -0.042 0.000 1.094 401 I CA 0.831 62.048 61.300 -0.138 0.000 1.393 401 I CB -0.358 37.351 38.000 -0.486 0.000 1.078 401 I HN 0.233 nan 8.210 nan 0.000 0.417 402 M N 0.609 120.202 119.600 -0.011 0.000 2.117 402 M HA -0.125 4.355 4.480 0.000 0.000 0.262 402 M C 1.580 177.896 176.300 0.027 0.000 1.065 402 M CA 1.845 57.142 55.300 -0.004 0.000 1.114 402 M CB -0.592 32.008 32.600 -0.000 0.000 1.361 402 M HN 0.236 nan 8.290 nan 0.000 0.408 403 S N -2.693 113.053 115.700 0.076 0.000 2.900 403 S HA 0.204 4.674 4.470 0.000 0.000 0.253 403 S C 0.063 174.437 174.600 -0.377 0.000 1.029 403 S CA -0.515 57.606 58.200 -0.131 0.000 1.096 403 S CB 0.142 63.211 63.200 -0.219 0.000 1.067 403 S HN 0.412 nan 8.310 nan 0.000 0.610 404 Y N -1.009 119.369 120.300 0.129 0.000 2.888 404 Y HA 0.345 4.895 4.550 0.000 0.000 0.260 404 Y C 0.883 176.911 175.900 0.215 0.000 1.113 404 Y CA -1.309 56.872 58.100 0.135 0.000 1.237 404 Y CB -0.093 38.434 38.460 0.111 0.000 1.307 404 Y HN 0.404 nan 8.280 nan 0.000 0.580 405 W N 2.738 124.098 121.300 0.099 0.000 2.465 405 W HA -0.167 4.493 4.660 0.000 0.000 0.268 405 W C 1.325 177.872 176.519 0.047 0.000 1.242 405 W CA 1.885 59.269 57.345 0.066 0.000 1.248 405 W CB 0.297 29.779 29.460 0.037 0.000 1.118 405 W HN 0.357 nan 8.180 nan 0.000 0.587 406 D N 0.483 120.948 120.400 0.109 0.000 2.310 406 D HA -0.112 4.528 4.640 0.000 0.000 0.212 406 D C 0.854 177.127 176.300 -0.045 0.000 0.965 406 D CA 0.724 54.724 54.000 -0.000 0.000 0.879 406 D CB -0.522 40.292 40.800 0.022 0.000 0.921 406 D HN 0.153 nan 8.370 nan 0.000 0.510 407 L N 1.062 122.281 121.223 -0.008 0.000 2.387 407 L HA 0.241 4.581 4.340 0.000 0.000 0.266 407 L C 0.775 177.591 176.870 -0.090 0.000 1.059 407 L CA -1.000 53.835 54.840 -0.008 0.000 0.801 407 L CB 1.543 43.659 42.059 0.094 0.000 1.223 407 L HN -0.058 nan 8.230 nan 0.000 0.456 408 S N -0.639 115.018 115.700 -0.072 0.000 2.584 408 S HA 0.075 4.545 4.470 0.000 0.000 0.273 408 S C 0.587 175.144 174.600 -0.072 0.000 1.311 408 S CA -0.632 57.507 58.200 -0.101 0.000 1.034 408 S CB 1.550 64.706 63.200 -0.073 0.000 0.939 408 S HN 0.706 nan 8.310 nan 0.000 0.513 409 Q N 2.496 122.243 119.800 -0.088 0.000 2.197 409 Q HA -0.235 4.105 4.340 0.000 0.000 0.211 409 Q C 1.724 177.710 176.000 -0.024 0.000 0.993 409 Q CA 2.531 58.309 55.803 -0.042 0.000 0.883 409 Q CB -0.605 28.113 28.738 -0.035 0.000 0.916 409 Q HN 0.889 nan 8.270 nan 0.000 0.418 410 S N 0.118 115.798 115.700 -0.033 0.000 2.371 410 S HA -0.090 4.380 4.470 0.000 0.000 0.224 410 S C 1.369 175.948 174.600 -0.035 0.000 1.029 410 S CA 0.975 59.156 58.200 -0.032 0.000 0.978 410 S CB -0.232 62.947 63.200 -0.035 0.000 0.833 410 S HN 0.407 nan 8.310 nan 0.000 0.466 411 D N 1.199 121.581 120.400 -0.029 0.000 2.224 411 D HA 0.060 4.700 4.640 0.000 0.000 0.205 411 D C 2.147 178.451 176.300 0.007 0.000 0.965 411 D CA 0.549 54.538 54.000 -0.020 0.000 0.852 411 D CB -0.103 40.696 40.800 -0.002 0.000 0.947 411 D HN 0.324 nan 8.370 nan 0.000 0.494 412 R N 0.405 120.913 120.500 0.015 0.000 2.057 412 R HA 0.044 4.384 4.340 0.000 0.000 0.229 412 R C 2.190 178.484 176.300 -0.011 0.000 1.136 412 R CA 1.091 57.202 56.100 0.018 0.000 0.952 412 R CB -0.303 30.015 30.300 0.029 0.000 0.848 412 R HN 0.045 nan 8.270 nan 0.000 0.430 413 A N 1.421 124.235 122.820 -0.010 0.000 2.070 413 A HA -0.175 4.145 4.320 0.000 0.000 0.220 413 A C 1.953 179.521 177.584 -0.027 0.000 1.159 413 A CA 1.179 53.210 52.037 -0.010 0.000 0.656 413 A CB -0.369 18.625 19.000 -0.010 0.000 0.800 413 A HN 0.212 nan 8.150 nan 0.000 0.453 414 K N -2.170 118.191 120.400 -0.064 0.000 2.360 414 K HA -0.150 4.170 4.320 0.000 0.000 0.201 414 K C -0.454 175.999 176.600 -0.246 0.000 1.046 414 K CA 0.970 57.153 56.287 -0.172 0.000 0.940 414 K CB -0.128 32.240 32.500 -0.219 0.000 0.748 414 K HN 0.510 nan 8.250 nan 0.000 0.465 415 Y N -0.524 119.765 120.300 -0.019 0.000 2.614 415 Y HA 0.221 4.771 4.550 0.000 0.000 0.296 415 Y C 0.734 176.632 175.900 -0.004 0.000 0.942 415 Y CA -0.467 57.628 58.100 -0.008 0.000 1.111 415 Y CB 0.863 39.329 38.460 0.011 0.000 1.182 415 Y HN 0.198 nan 8.280 nan 0.000 0.624 416 G N 0.333 109.222 108.800 0.147 0.000 2.382 416 G HA2 -0.329 3.631 3.960 0.000 0.000 0.259 416 G HA3 -0.329 3.631 3.960 0.000 0.000 0.259 416 G C 0.310 175.327 174.900 0.195 0.000 1.009 416 G CA 0.436 45.600 45.100 0.107 0.000 0.625 416 G HN 0.239 nan 8.290 nan 0.000 0.541 417 I N 2.086 122.688 120.570 0.053 0.000 2.505 417 I HA 0.317 4.487 4.170 0.000 0.000 0.287 417 I C 0.754 176.871 176.117 -0.002 0.000 1.104 417 I CA 0.438 61.696 61.300 -0.070 0.000 1.387 417 I CB 0.244 37.983 38.000 -0.434 0.000 1.404 417 I HN 0.101 nan 8.210 nan 0.000 0.528 418 M N 4.933 124.562 119.600 0.048 0.000 2.598 418 M HA 0.289 4.769 4.480 0.000 0.000 0.317 418 M C 0.616 176.959 176.300 0.071 0.000 1.179 418 M CA -0.652 54.686 55.300 0.063 0.000 0.936 418 M CB 1.439 34.088 32.600 0.082 0.000 1.713 418 M HN 0.300 nan 8.290 nan 0.000 0.460 419 D N 0.423 120.876 120.400 0.089 0.000 2.392 419 D HA -0.031 4.609 4.640 0.000 0.000 0.228 419 D C 1.205 177.555 176.300 0.084 0.000 1.003 419 D CA 0.922 54.986 54.000 0.106 0.000 0.917 419 D CB -0.093 40.783 40.800 0.126 0.000 0.890 419 D HN 0.591 nan 8.370 nan 0.000 0.532 420 N N -0.458 118.291 118.700 0.081 0.000 2.336 420 N HA -0.005 4.735 4.740 0.000 0.000 0.177 420 N C 0.382 175.931 175.510 0.065 0.000 1.018 420 N CA -0.360 52.740 53.050 0.083 0.000 0.878 420 N CB 0.360 38.907 38.487 0.101 0.000 0.997 420 N HN 0.026 nan 8.380 nan 0.000 0.433 421 L N 2.156 123.416 121.223 0.062 0.000 2.578 421 L HA 0.030 4.370 4.340 0.000 0.000 0.279 421 L C -0.765 176.056 176.870 -0.082 0.000 1.227 421 L CA 0.728 55.576 54.840 0.014 0.000 0.900 421 L CB 0.560 42.615 42.059 -0.007 0.000 1.144 421 L HN -0.222 nan 8.230 nan 0.000 0.496 422 V N 6.437 126.217 119.914 -0.224 0.000 2.623 422 V HA 0.484 4.604 4.120 0.000 0.000 0.304 422 V C -0.156 175.728 176.094 -0.351 0.000 1.054 422 V CA -0.799 61.312 62.300 -0.315 0.000 0.882 422 V CB 1.800 33.347 31.823 -0.459 0.000 1.002 422 V HN 0.721 nan 8.190 nan 0.000 0.424 423 R N 3.595 123.991 120.500 -0.173 0.000 2.229 423 R HA 0.439 4.779 4.340 0.000 0.000 0.332 423 R C -1.750 174.535 176.300 -0.026 0.000 0.989 423 R CA -0.427 55.629 56.100 -0.073 0.000 0.842 423 R CB 1.026 31.291 30.300 -0.057 0.000 1.119 423 R HN 0.554 nan 8.270 nan 0.000 0.456 424 F N 2.223 122.151 119.950 -0.037 0.000 2.411 424 F HA 0.215 4.742 4.527 0.000 0.000 0.352 424 F C 0.030 175.721 175.800 -0.181 0.000 1.123 424 F CA -0.325 57.594 58.000 -0.135 0.000 1.044 424 F CB 1.756 40.665 39.000 -0.152 0.000 1.135 424 F HN 0.298 nan 8.300 nan 0.000 0.461 425 S N 7.033 122.688 115.700 -0.074 0.000 2.466 425 S HA 0.423 4.893 4.470 0.000 0.000 0.313 425 S C -0.638 174.075 174.600 0.189 0.000 1.078 425 S CA -0.489 57.792 58.200 0.134 0.000 1.115 425 S CB -0.583 62.693 63.200 0.127 0.000 1.006 425 S HN 0.381 nan 8.310 nan 0.000 0.487 426 F N 3.734 124.012 119.950 0.545 0.000 2.543 426 F HA 0.358 4.885 4.527 0.000 0.000 0.375 426 F C 1.609 177.602 175.800 0.322 0.000 1.075 426 F CA 0.467 58.754 58.000 0.478 0.000 1.225 426 F CB 0.343 39.549 39.000 0.343 0.000 1.099 426 F HN 0.682 nan 8.300 nan 0.000 0.561 427 G N 1.782 110.834 108.800 0.421 0.000 2.711 427 G HA2 0.183 4.143 3.960 0.000 0.000 0.186 427 G HA3 0.183 4.143 3.960 0.000 0.000 0.186 427 G C 0.482 175.530 174.900 0.247 0.000 1.635 427 G CA -0.169 45.089 45.100 0.263 0.000 1.065 427 G HN 0.479 nan 8.290 nan 0.000 0.545 428 V N 0.009 120.024 119.914 0.168 0.000 3.432 428 V HA 0.209 4.329 4.120 0.000 0.000 0.298 428 V C 0.531 176.697 176.094 0.120 0.000 1.464 428 V CA 0.173 62.551 62.300 0.131 0.000 1.046 428 V CB 0.005 31.872 31.823 0.074 0.000 0.887 428 V HN 0.579 nan 8.190 nan 0.000 0.441 429 E N 0.819 121.100 120.200 0.135 0.000 2.478 429 E HA 0.010 4.360 4.350 0.000 0.000 0.262 429 E C -0.082 176.593 176.600 0.125 0.000 1.243 429 E CA 0.285 56.754 56.400 0.115 0.000 1.039 429 E CB 0.214 29.984 29.700 0.116 0.000 0.983 429 E HN 0.275 nan 8.360 nan 0.000 0.479 430 D N -0.256 120.203 120.400 0.099 0.000 2.424 430 D HA -0.013 4.627 4.640 0.000 0.000 0.244 430 D C 0.191 176.575 176.300 0.140 0.000 1.134 430 D CA 0.036 54.100 54.000 0.107 0.000 0.881 430 D CB 0.338 41.178 40.800 0.068 0.000 1.191 430 D HN 0.327 nan 8.370 nan 0.000 0.445 431 F N 3.027 122.978 119.950 0.001 0.000 2.065 431 F HA -0.261 4.266 4.527 0.000 0.000 0.298 431 F C 1.709 177.497 175.800 -0.021 0.000 1.112 431 F CA 1.722 59.705 58.000 -0.029 0.000 1.212 431 F CB -0.196 38.769 39.000 -0.059 0.000 0.975 431 F HN 0.407 nan 8.300 nan 0.000 0.476 432 D N 0.327 120.601 120.400 -0.209 0.000 2.116 432 D HA -0.206 4.434 4.640 0.000 0.000 0.193 432 D C 1.999 178.168 176.300 -0.219 0.000 0.998 432 D CA 1.715 55.531 54.000 -0.308 0.000 0.836 432 D CB -0.625 40.108 40.800 -0.112 0.000 0.951 432 D HN 0.364 nan 8.370 nan 0.000 0.449 433 D N 0.121 120.464 120.400 -0.095 0.000 2.123 433 D HA -0.089 4.551 4.640 0.000 0.000 0.196 433 D C 2.401 178.676 176.300 -0.042 0.000 0.992 433 D CA 0.388 54.360 54.000 -0.047 0.000 0.833 433 D CB -0.170 40.632 40.800 0.002 0.000 0.954 433 D HN 0.220 nan 8.370 nan 0.000 0.455 434 L N 0.643 121.847 121.223 -0.031 0.000 1.988 434 L HA -0.149 4.191 4.340 0.000 0.000 0.207 434 L C 2.561 179.394 176.870 -0.062 0.000 1.071 434 L CA 1.165 56.028 54.840 0.039 0.000 0.744 434 L CB -0.380 41.779 42.059 0.168 0.000 0.893 434 L HN -0.038 nan 8.230 nan 0.000 0.433 435 K N 0.436 120.663 120.400 -0.288 0.000 2.059 435 K HA -0.276 4.044 4.320 0.000 0.000 0.212 435 K C 2.045 178.539 176.600 -0.177 0.000 1.050 435 K CA 1.813 57.895 56.287 -0.341 0.000 0.927 435 K CB -0.234 31.814 32.500 -0.754 0.000 0.714 435 K HN 0.289 nan 8.250 nan 0.000 0.447 436 A N 1.151 123.870 122.820 -0.168 0.000 1.908 436 A HA -0.246 4.074 4.320 0.000 0.000 0.218 436 A C 1.910 179.479 177.584 -0.025 0.000 1.181 436 A CA 2.220 54.206 52.037 -0.085 0.000 0.627 436 A CB -0.864 18.089 19.000 -0.078 0.000 0.818 436 A HN 0.647 nan 8.150 nan 0.000 0.445 437 D N -0.133 120.263 120.400 -0.006 0.000 2.084 437 D HA -0.115 4.525 4.640 0.000 0.000 0.196 437 D C 1.801 178.149 176.300 0.080 0.000 0.985 437 D CA 1.480 55.500 54.000 0.034 0.000 0.826 437 D CB -0.269 40.561 40.800 0.050 0.000 0.978 437 D HN 0.460 nan 8.370 nan 0.000 0.456 438 I N 0.240 120.871 120.570 0.101 0.000 2.151 438 I HA -0.287 3.883 4.170 0.000 0.000 0.243 438 I C 2.521 178.743 176.117 0.175 0.000 1.080 438 I CA 0.790 62.204 61.300 0.189 0.000 1.339 438 I CB -0.350 37.707 38.000 0.095 0.000 1.039 438 I HN 0.144 nan 8.210 nan 0.000 0.409 439 L N 0.275 121.540 121.223 0.070 0.000 1.994 439 L HA -0.251 4.089 4.340 0.000 0.000 0.208 439 L C 2.796 179.727 176.870 0.102 0.000 1.071 439 L CA 1.516 56.399 54.840 0.071 0.000 0.745 439 L CB -0.864 41.218 42.059 0.039 0.000 0.892 439 L HN 0.417 nan 8.230 nan 0.000 0.431 440 Q N 0.659 120.507 119.800 0.080 0.000 2.197 440 Q HA -0.248 4.092 4.340 0.000 0.000 0.207 440 Q C 1.989 178.057 176.000 0.113 0.000 0.984 440 Q CA 2.111 57.959 55.803 0.075 0.000 0.869 440 Q CB -0.013 28.752 28.738 0.045 0.000 0.906 440 Q HN 0.521 nan 8.270 nan 0.000 0.426 441 A N 0.912 123.835 122.820 0.172 0.000 1.874 441 A HA -0.011 4.309 4.320 0.000 0.000 0.214 441 A C 2.150 179.954 177.584 0.367 0.000 1.189 441 A CA 0.705 52.899 52.037 0.262 0.000 0.615 441 A CB -0.659 18.493 19.000 0.253 0.000 0.830 441 A HN 0.391 nan 8.150 nan 0.000 0.443 442 L N 0.021 121.422 121.223 0.297 0.000 2.651 442 L HA -0.147 4.193 4.340 0.000 0.000 0.236 442 L C 0.957 177.877 176.870 0.083 0.000 1.173 442 L CA 0.710 55.553 54.840 0.006 0.000 0.843 442 L CB -0.262 41.565 42.059 -0.387 0.000 0.964 442 L HN 0.283 nan 8.230 nan 0.000 0.454 443 D N -2.042 118.437 120.400 0.132 0.000 2.367 443 D HA 0.010 4.650 4.640 0.000 0.000 0.207 443 D C 1.914 178.272 176.300 0.095 0.000 1.034 443 D CA 0.389 54.455 54.000 0.111 0.000 0.861 443 D CB 0.418 41.274 40.800 0.094 0.000 0.943 443 D HN 0.082 nan 8.370 nan 0.000 0.515 444 S N -0.323 115.445 115.700 0.114 0.000 2.558 444 S HA 0.188 4.658 4.470 0.000 0.000 0.217 444 S C 1.145 175.802 174.600 0.094 0.000 0.975 444 S CA -0.103 58.155 58.200 0.096 0.000 0.912 444 S CB 0.821 64.082 63.200 0.102 0.000 0.776 444 S HN 0.175 nan 8.310 nan 0.000 0.526 445 I N 0.000 120.630 120.570 0.101 0.000 2.984 445 I HA 0.000 4.170 4.170 0.000 0.000 0.288 445 I CA 0.000 61.349 61.300 0.082 0.000 1.566 445 I CB 0.000 38.035 38.000 0.058 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494