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 1i41_1_C 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 0.000 175.786 175.900 -0.190 0.000 1.272 50 Y CA 0.000 58.028 58.100 -0.121 0.000 1.940 50 Y CB 0.000 38.387 38.460 -0.122 0.000 1.050 51 A N 0.365 123.018 122.820 -0.278 0.000 2.355 51 A HA 0.577 4.897 4.320 0.000 0.000 0.324 51 A C 0.789 178.081 177.584 -0.486 0.000 1.117 51 A CA 0.143 51.795 52.037 -0.643 0.000 0.785 51 A CB 0.989 19.131 19.000 -1.429 0.000 1.254 51 A HN 0.652 nan 8.150 nan 0.000 0.453 52 S N 0.363 115.849 115.700 -0.357 0.000 2.461 52 S HA -0.064 4.406 4.470 0.000 0.000 0.228 52 S C 1.228 175.799 174.600 -0.048 0.000 1.005 52 S CA 1.431 59.558 58.200 -0.121 0.000 0.942 52 S CB -0.716 62.485 63.200 0.002 0.000 0.776 52 S HN 1.009 nan 8.310 nan 0.000 0.514 53 F N 0.751 120.688 119.950 -0.023 0.000 2.619 53 F HA 0.506 5.033 4.527 0.000 0.000 0.293 53 F C 0.600 176.389 175.800 -0.018 0.000 1.119 53 F CA -0.681 57.304 58.000 -0.024 0.000 1.445 53 F CB -0.304 38.673 39.000 -0.037 0.000 1.119 53 F HN 0.002 nan 8.300 nan 0.000 0.573 54 L N 2.692 123.771 121.223 -0.241 0.000 2.259 54 L HA 0.311 4.651 4.340 0.000 0.000 0.288 54 L C 0.317 177.140 176.870 -0.078 0.000 1.051 54 L CA -0.181 54.601 54.840 -0.096 0.000 0.824 54 L CB 0.547 42.517 42.059 -0.148 0.000 1.206 54 L HN 0.251 nan 8.230 nan 0.000 0.429 55 N N 0.568 119.255 118.700 -0.022 0.000 2.227 55 N HA -0.006 4.734 4.740 0.000 0.000 0.196 55 N C 0.504 176.003 175.510 -0.018 0.000 1.142 55 N CA 0.071 53.108 53.050 -0.021 0.000 0.887 55 N CB 1.091 39.575 38.487 -0.005 0.000 1.022 55 N HN 0.477 nan 8.380 nan 0.000 0.500 56 S N 0.603 116.295 115.700 -0.012 0.000 2.508 56 S HA 0.182 4.652 4.470 0.000 0.000 0.284 56 S C 0.699 175.272 174.600 -0.045 0.000 1.192 56 S CA -0.527 57.663 58.200 -0.016 0.000 1.070 56 S CB 1.546 64.749 63.200 0.004 0.000 1.004 56 S HN -0.063 nan 8.310 nan 0.000 0.493 57 D N 4.362 124.730 120.400 -0.054 0.000 2.106 57 D HA -0.062 4.578 4.640 0.000 0.000 0.191 57 D C 2.101 178.305 176.300 -0.160 0.000 0.997 57 D CA 1.918 55.867 54.000 -0.086 0.000 0.834 57 D CB -0.972 39.785 40.800 -0.070 0.000 0.956 57 D HN 0.801 nan 8.370 nan 0.000 0.448 58 G N 0.268 108.941 108.800 -0.211 0.000 2.513 58 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 58 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 58 G C 1.905 176.523 174.900 -0.469 0.000 1.160 58 G CA 1.518 46.238 45.100 -0.633 0.000 0.767 58 G HN 0.267 nan 8.290 nan 0.000 0.571 59 S N -0.275 115.326 115.700 -0.165 0.000 2.370 59 S HA -0.126 4.344 4.470 0.000 0.000 0.226 59 S C 2.527 177.132 174.600 0.009 0.000 1.033 59 S CA 1.228 59.416 58.200 -0.020 0.000 1.011 59 S CB -0.313 62.901 63.200 0.024 0.000 0.852 59 S HN 0.226 nan 8.310 nan 0.000 0.457 60 V N 2.162 122.044 119.914 -0.054 0.000 2.214 60 V HA -0.255 3.865 4.120 0.000 0.000 0.245 60 V C 2.671 178.709 176.094 -0.093 0.000 1.047 60 V CA 1.802 64.067 62.300 -0.058 0.000 0.998 60 V CB -1.466 30.302 31.823 -0.093 0.000 0.633 60 V HN 0.549 nan 8.190 nan 0.000 0.446 61 A N -0.272 122.459 122.820 -0.149 0.000 2.001 61 A HA -0.321 3.999 4.320 0.000 0.000 0.224 61 A C 2.121 179.625 177.584 -0.133 0.000 1.203 61 A CA 2.801 54.744 52.037 -0.157 0.000 0.667 61 A CB -0.782 18.102 19.000 -0.192 0.000 0.823 61 A HN 0.578 nan 8.150 nan 0.000 0.473 62 I N -2.451 118.053 120.570 -0.110 0.000 2.130 62 I HA -0.161 4.009 4.170 0.000 0.000 0.234 62 I C 1.877 177.895 176.117 -0.165 0.000 1.067 62 I CA 1.506 62.737 61.300 -0.114 0.000 1.339 62 I CB -0.400 37.580 38.000 -0.034 0.000 1.073 62 I HN 0.383 nan 8.210 nan 0.000 0.405 63 H N 0.604 119.665 119.070 -0.015 0.000 2.524 63 H HA 0.393 4.949 4.556 0.000 0.000 0.280 63 H C 0.457 175.785 175.328 0.001 0.000 1.018 63 H CA -0.147 55.925 56.048 0.040 0.000 1.165 63 H CB -0.192 29.648 29.762 0.129 0.000 1.411 63 H HN 0.209 nan 8.280 nan 0.000 0.569 64 A N 0.813 123.589 122.820 -0.072 0.000 2.492 64 A HA 0.435 4.755 4.320 0.000 0.000 0.254 64 A C 1.435 178.766 177.584 -0.422 0.000 1.091 64 A CA 0.338 52.132 52.037 -0.405 0.000 0.768 64 A CB -0.614 18.174 19.000 -0.352 0.000 1.028 64 A HN 0.630 nan 8.150 nan 0.000 0.498 65 G N 1.967 110.307 108.800 -0.765 0.000 2.273 65 G HA2 -0.224 3.736 3.960 0.000 0.000 0.280 65 G HA3 -0.224 3.736 3.960 0.000 0.000 0.280 65 G C 0.182 175.109 174.900 0.044 0.000 1.047 65 G CA 0.986 45.960 45.100 -0.210 0.000 0.869 65 G HN 0.908 nan 8.290 nan 0.000 0.502 66 E N -2.048 118.255 120.200 0.171 0.000 3.769 66 E HA 0.110 4.460 4.350 0.000 0.000 0.265 66 E C 1.996 178.725 176.600 0.215 0.000 1.260 66 E CA -0.118 56.371 56.400 0.147 0.000 1.835 66 E CB -0.075 29.661 29.700 0.059 0.000 1.819 66 E HN 0.114 nan 8.360 nan 0.000 0.824 67 R N 1.735 122.412 120.500 0.295 0.000 2.165 67 R HA -0.149 4.191 4.340 0.000 0.000 0.254 67 R C 2.008 178.442 176.300 0.224 0.000 1.153 67 R CA 1.751 58.040 56.100 0.316 0.000 0.971 67 R CB -0.556 30.002 30.300 0.431 0.000 0.878 67 R HN 0.202 nan 8.270 nan 0.000 0.449 68 L N -2.014 119.343 121.223 0.223 0.000 2.209 68 L HA 0.242 4.582 4.340 0.000 0.000 0.207 68 L C 1.024 177.948 176.870 0.090 0.000 1.094 68 L CA 0.530 55.433 54.840 0.105 0.000 0.790 68 L CB -0.115 41.908 42.059 -0.059 0.000 0.932 68 L HN 0.452 nan 8.230 nan 0.000 0.447 69 G N -1.309 107.569 108.800 0.130 0.000 2.377 69 G HA2 0.267 4.228 3.960 0.000 0.000 0.297 69 G HA3 0.267 4.228 3.960 0.000 0.000 0.297 69 G C -0.470 174.498 174.900 0.115 0.000 1.547 69 G CA -0.650 44.509 45.100 0.098 0.000 0.833 69 G HN -0.162 nan 8.290 nan 0.000 0.583 70 R N -0.640 119.912 120.500 0.086 0.000 2.412 70 R HA 0.399 4.739 4.340 0.000 0.000 0.212 70 R C 1.781 178.125 176.300 0.073 0.000 0.878 70 R CA 1.186 57.336 56.100 0.083 0.000 1.022 70 R CB 0.670 31.014 30.300 0.073 0.000 1.265 70 R HN 1.748 nan 8.270 nan 0.000 0.620 71 G N 1.147 109.981 108.800 0.056 0.000 2.213 71 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 71 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 71 G C 0.119 175.039 174.900 0.033 0.000 0.991 71 G CA 0.111 45.234 45.100 0.039 0.000 0.629 71 G HN 0.327 nan 8.290 nan 0.000 0.517 72 I N 2.429 123.026 120.570 0.046 0.000 2.750 72 I HA 0.498 4.668 4.170 0.000 0.000 0.279 72 I C 0.494 176.634 176.117 0.038 0.000 1.206 72 I CA -0.932 60.393 61.300 0.042 0.000 1.101 72 I CB 0.594 38.628 38.000 0.056 0.000 1.431 72 I HN -0.029 nan 8.210 nan 0.000 0.551 73 V N 5.441 125.373 119.914 0.029 0.000 2.678 73 V HA 0.006 4.126 4.120 0.000 0.000 0.304 73 V C 0.606 176.718 176.094 0.029 0.000 1.086 73 V CA 0.964 63.281 62.300 0.029 0.000 1.246 73 V CB -0.614 31.222 31.823 0.021 0.000 0.861 73 V HN 0.861 nan 8.190 nan 0.000 0.491 74 T N 0.318 114.891 114.554 0.032 0.000 2.957 74 T HA 0.346 4.696 4.350 0.000 0.000 0.336 74 T C -0.400 174.319 174.700 0.031 0.000 1.462 74 T CA -0.527 61.591 62.100 0.030 0.000 1.073 74 T CB 1.770 70.657 68.868 0.031 0.000 1.319 74 T HN 0.683 nan 8.240 nan 0.000 0.485 75 D N 0.487 120.903 120.400 0.026 0.000 2.434 75 D HA 0.399 5.039 4.640 0.000 0.000 0.232 75 D C 0.604 176.921 176.300 0.028 0.000 1.166 75 D CA -0.442 53.574 54.000 0.027 0.000 0.830 75 D CB -0.288 40.525 40.800 0.021 0.000 0.960 75 D HN 0.829 nan 8.370 nan 0.000 0.497 76 A N -0.011 122.828 122.820 0.032 0.000 2.295 76 A HA 0.530 4.850 4.320 0.000 0.000 0.318 76 A C 1.093 178.702 177.584 0.042 0.000 1.134 76 A CA -0.719 51.337 52.037 0.033 0.000 0.827 76 A CB 0.731 19.749 19.000 0.030 0.000 1.136 76 A HN 0.110 nan 8.150 nan 0.000 0.493 77 I N 0.401 120.996 120.570 0.042 0.000 2.235 77 I HA -0.074 4.096 4.170 0.000 0.000 0.241 77 I C 1.863 178.007 176.117 0.044 0.000 1.085 77 I CA 1.741 63.068 61.300 0.044 0.000 1.378 77 I CB -0.176 37.847 38.000 0.038 0.000 1.076 77 I HN 0.839 nan 8.210 nan 0.000 0.415 78 T N -1.998 112.590 114.554 0.058 0.000 2.788 78 T HA 0.184 4.534 4.350 0.000 0.000 0.280 78 T C 0.296 175.061 174.700 0.109 0.000 0.984 78 T CA -0.578 61.576 62.100 0.090 0.000 0.972 78 T CB 0.843 69.810 68.868 0.164 0.000 1.039 78 T HN -0.040 nan 8.240 nan 0.000 0.530 79 T N 3.364 118.018 114.554 0.166 0.000 2.856 79 T HA 0.474 4.824 4.350 0.000 0.000 0.292 79 T C -2.396 172.396 174.700 0.153 0.000 0.980 79 T CA -0.786 61.405 62.100 0.151 0.000 1.091 79 T CB 0.722 69.678 68.868 0.146 0.000 0.936 79 T HN 0.540 nan 8.240 nan 0.000 0.503 80 P HA 0.295 nan 4.420 nan 0.000 0.286 80 P C -0.831 176.456 177.300 -0.021 0.000 1.269 80 P CA -0.549 62.548 63.100 -0.004 0.000 0.787 80 P CB 0.484 32.186 31.700 0.003 0.000 0.920 81 V N 4.465 124.311 119.914 -0.115 0.000 2.439 81 V HA 0.055 4.175 4.120 0.000 0.000 0.271 81 V C 0.604 176.656 176.094 -0.070 0.000 1.040 81 V CA -0.273 61.962 62.300 -0.108 0.000 1.002 81 V CB 0.773 32.463 31.823 -0.221 0.000 1.000 81 V HN 0.268 nan 8.190 nan 0.000 0.477 82 V N 5.792 125.683 119.914 -0.038 0.000 2.334 82 V HA 0.260 4.380 4.120 0.000 0.000 0.267 82 V C 0.513 176.573 176.094 -0.058 0.000 1.040 82 V CA -0.458 61.825 62.300 -0.029 0.000 0.866 82 V CB 0.863 32.697 31.823 0.018 0.000 1.019 82 V HN 0.826 nan 8.190 nan 0.000 0.468 83 N N 3.525 122.181 118.700 -0.072 0.000 3.083 83 N HA 0.197 4.937 4.740 0.000 0.000 0.260 83 N C -0.101 175.338 175.510 -0.118 0.000 1.163 83 N CA 0.136 53.130 53.050 -0.092 0.000 1.060 83 N CB 1.254 39.692 38.487 -0.083 0.000 1.345 83 N HN 0.624 nan 8.380 nan 0.000 0.515 84 T N -1.098 113.354 114.554 -0.170 0.000 2.893 84 T HA 0.280 4.630 4.350 0.000 0.000 0.291 84 T C 1.068 175.562 174.700 -0.343 0.000 1.028 84 T CA -0.568 61.381 62.100 -0.252 0.000 0.995 84 T CB 0.937 69.602 68.868 -0.339 0.000 1.051 84 T HN 0.268 nan 8.240 nan 0.000 0.470 85 S N 1.929 117.434 115.700 -0.325 0.000 2.517 85 S HA 0.641 5.111 4.470 0.000 0.000 0.214 85 S C 0.607 174.925 174.600 -0.469 0.000 0.991 85 S CA 0.138 58.114 58.200 -0.373 0.000 0.906 85 S CB 0.152 63.215 63.200 -0.228 0.000 0.789 85 S HN 1.075 nan 8.310 nan 0.000 0.513 86 A N 0.059 122.598 122.820 -0.469 0.000 2.599 86 A HA 0.723 5.043 4.320 0.000 0.000 0.290 86 A C -2.128 175.094 177.584 -0.603 0.000 1.101 86 A CA -0.941 50.874 52.037 -0.370 0.000 0.674 86 A CB 0.606 19.624 19.000 0.031 0.000 1.277 86 A HN 0.306 nan 8.150 nan 0.000 0.419 87 Y N 0.074 120.392 120.300 0.030 0.000 2.409 87 Y HA 0.588 5.138 4.550 0.000 0.000 0.343 87 Y C 0.105 175.901 175.900 -0.174 0.000 0.973 87 Y CA -0.681 57.346 58.100 -0.122 0.000 1.064 87 Y CB 1.480 39.795 38.460 -0.241 0.000 1.207 87 Y HN 0.776 nan 8.280 nan 0.000 0.452 88 F N 0.296 120.175 119.950 -0.118 0.000 2.377 88 F HA 0.906 5.433 4.527 0.000 0.000 0.335 88 F C -1.440 174.072 175.800 -0.481 0.000 1.099 88 F CA -1.731 56.206 58.000 -0.104 0.000 1.072 88 F CB 0.712 39.720 39.000 0.012 0.000 1.417 88 F HN 0.171 nan 8.300 nan 0.000 0.495 89 F N -0.396 119.792 119.950 0.397 0.000 2.601 89 F HA 0.375 4.902 4.527 0.000 0.000 0.309 89 F C 0.640 176.654 175.800 0.357 0.000 1.089 89 F CA -1.057 57.080 58.000 0.229 0.000 0.940 89 F CB 1.626 40.706 39.000 0.132 0.000 1.273 89 F HN 0.406 nan 8.300 nan 0.000 0.450 90 N N 1.312 120.261 118.700 0.414 0.000 2.463 90 N HA -0.008 4.732 4.740 0.000 0.000 0.181 90 N C -0.605 175.029 175.510 0.206 0.000 1.078 90 N CA 0.516 53.740 53.050 0.291 0.000 0.902 90 N CB 0.183 38.799 38.487 0.216 0.000 0.970 90 N HN 0.680 nan 8.380 nan 0.000 0.451 91 K N -2.941 117.590 120.400 0.219 0.000 2.653 91 K HA 0.240 4.560 4.320 0.000 0.000 0.274 91 K C 0.082 176.747 176.600 0.109 0.000 0.974 91 K CA -0.556 55.813 56.287 0.137 0.000 0.868 91 K CB 0.257 32.817 32.500 0.099 0.000 1.408 91 K HN -0.352 nan 8.250 nan 0.000 0.397 92 T N 0.265 114.853 114.554 0.057 0.000 2.680 92 T HA -0.323 4.027 4.350 0.000 0.000 0.268 92 T C 1.870 176.574 174.700 0.006 0.000 1.033 92 T CA 2.489 64.592 62.100 0.005 0.000 1.152 92 T CB -0.474 68.394 68.868 -0.000 0.000 0.859 92 T HN 0.750 nan 8.240 nan 0.000 0.452 93 S N 1.638 117.357 115.700 0.032 0.000 2.380 93 S HA -0.304 4.166 4.470 0.000 0.000 0.229 93 S C 1.939 176.570 174.600 0.052 0.000 1.050 93 S CA 2.033 60.253 58.200 0.034 0.000 1.100 93 S CB -0.541 62.684 63.200 0.042 0.000 0.984 93 S HN 0.681 nan 8.310 nan 0.000 0.434 94 E N 0.776 121.033 120.200 0.095 0.000 2.038 94 E HA -0.159 4.191 4.350 0.000 0.000 0.195 94 E C 2.193 178.894 176.600 0.167 0.000 1.000 94 E CA 1.362 57.856 56.400 0.157 0.000 0.803 94 E CB -0.495 29.343 29.700 0.230 0.000 0.750 94 E HN 0.500 nan 8.360 nan 0.000 0.448 95 L N 1.585 122.830 121.223 0.036 0.000 2.034 95 L HA -0.252 4.088 4.340 0.000 0.000 0.217 95 L C 2.100 178.931 176.870 -0.066 0.000 1.077 95 L CA 1.703 56.352 54.840 -0.317 0.000 0.769 95 L CB -0.563 41.139 42.059 -0.595 0.000 0.890 95 L HN 0.143 nan 8.230 nan 0.000 0.435 96 I N -0.434 120.107 120.570 -0.048 0.000 2.127 96 I HA -0.329 3.841 4.170 0.000 0.000 0.241 96 I C 2.236 178.345 176.117 -0.014 0.000 1.075 96 I CA 1.607 62.882 61.300 -0.043 0.000 1.334 96 I CB -0.599 37.383 38.000 -0.029 0.000 1.040 96 I HN 0.324 nan 8.210 nan 0.000 0.405 97 D N 0.607 121.032 120.400 0.042 0.000 2.160 97 D HA -0.282 4.358 4.640 0.000 0.000 0.189 97 D C 1.918 178.268 176.300 0.084 0.000 1.003 97 D CA 1.727 55.764 54.000 0.062 0.000 0.846 97 D CB -0.631 40.227 40.800 0.097 0.000 0.949 97 D HN 0.316 nan 8.370 nan 0.000 0.446 98 F N 2.073 122.051 119.950 0.047 0.000 2.065 98 F HA -0.233 4.294 4.527 0.000 0.000 0.298 98 F C 1.916 177.735 175.800 0.031 0.000 1.112 98 F CA 1.554 59.596 58.000 0.070 0.000 1.212 98 F CB -0.264 38.862 39.000 0.210 0.000 0.975 98 F HN -0.214 nan 8.300 nan 0.000 0.476 99 K N 0.660 120.713 120.400 -0.579 0.000 2.211 99 K HA -0.141 4.179 4.320 0.000 0.000 0.204 99 K C 1.491 177.868 176.600 -0.371 0.000 1.047 99 K CA 1.412 57.304 56.287 -0.659 0.000 0.935 99 K CB -0.489 31.813 32.500 -0.330 0.000 0.728 99 K HN 0.562 nan 8.250 nan 0.000 0.452 100 E N 0.610 120.680 120.200 -0.217 0.000 2.419 100 E HA 0.015 4.365 4.350 0.000 0.000 0.190 100 E C -0.513 176.026 176.600 -0.102 0.000 1.040 100 E CA -0.166 56.157 56.400 -0.129 0.000 0.900 100 E CB 0.241 29.897 29.700 -0.073 0.000 1.054 100 E HN -0.011 nan 8.360 nan 0.000 0.462 101 K N 0.362 120.682 120.400 -0.134 0.000 3.162 101 K HA -0.209 4.111 4.320 0.000 0.000 0.268 101 K C 0.622 177.217 176.600 -0.009 0.000 1.062 101 K CA 0.361 56.610 56.287 -0.063 0.000 0.769 101 K CB -1.085 31.380 32.500 -0.058 0.000 1.274 101 K HN 0.091 nan 8.250 nan 0.000 0.478 102 R N -0.795 119.716 120.500 0.019 0.000 2.419 102 R HA 0.208 4.548 4.340 0.000 0.000 0.235 102 R C 0.633 176.968 176.300 0.059 0.000 0.899 102 R CA -0.105 56.014 56.100 0.031 0.000 1.048 102 R CB 0.691 31.006 30.300 0.025 0.000 1.182 102 R HN 0.197 nan 8.270 nan 0.000 0.544 103 R N -0.336 120.230 120.500 0.110 0.000 2.869 103 R HA 0.628 4.968 4.340 0.000 0.000 0.263 103 R C -1.873 174.516 176.300 0.149 0.000 1.066 103 R CA -0.556 55.615 56.100 0.118 0.000 0.960 103 R CB 2.083 32.480 30.300 0.161 0.000 1.221 103 R HN 0.019 nan 8.270 nan 0.000 0.474 104 A N 0.889 123.722 122.820 0.022 0.000 2.343 104 A HA 0.673 4.993 4.320 0.000 0.000 0.316 104 A C -1.179 176.203 177.584 -0.337 0.000 1.104 104 A CA -0.418 51.566 52.037 -0.088 0.000 0.768 104 A CB 1.709 20.615 19.000 -0.157 0.000 1.213 104 A HN 0.538 nan 8.150 nan 0.000 0.456 105 S N 0.660 116.042 115.700 -0.530 0.000 2.558 105 S HA 0.522 4.992 4.470 0.000 0.000 0.277 105 S C -0.621 173.483 174.600 -0.828 0.000 1.143 105 S CA -0.472 57.199 58.200 -0.881 0.000 0.865 105 S CB 0.331 62.919 63.200 -1.021 0.000 1.102 105 S HN 0.549 nan 8.310 nan 0.000 0.454 106 F N 2.208 121.801 119.950 -0.594 0.000 2.615 106 F HA 0.288 4.815 4.527 0.000 0.000 0.297 106 F C 1.963 177.745 175.800 -0.030 0.000 1.124 106 F CA 0.945 58.728 58.000 -0.362 0.000 1.451 106 F CB -0.264 38.316 39.000 -0.700 0.000 1.103 106 F HN 0.961 nan 8.300 nan 0.000 0.569 107 E N -0.735 119.489 120.200 0.041 0.000 4.072 107 E HA -0.401 3.950 4.350 0.000 0.000 0.199 107 E C -0.280 176.673 176.600 0.588 0.000 1.247 107 E CA 1.754 58.350 56.400 0.327 0.000 2.229 107 E CB -1.272 28.712 29.700 0.473 0.000 1.859 107 E HN 0.282 nan 8.360 nan 0.000 0.321 108 Y N 0.375 120.865 120.300 0.317 0.000 2.446 108 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 108 Y C 1.055 176.962 175.900 0.013 0.000 1.055 108 Y CA 0.040 58.133 58.100 -0.011 0.000 1.101 108 Y CB 1.763 39.931 38.460 -0.487 0.000 1.221 108 Y HN 0.271 nan 8.280 nan 0.000 0.460 109 G N 3.308 111.788 108.800 -0.534 0.000 2.442 109 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 109 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 109 G C 1.515 176.204 174.900 -0.353 0.000 1.141 109 G CA 0.543 45.421 45.100 -0.370 0.000 0.763 109 G HN 0.662 nan 8.290 nan 0.000 0.554 110 R N -0.848 119.290 120.500 -0.602 0.000 2.293 110 R HA -0.055 4.285 4.340 0.000 0.000 0.219 110 R C 1.325 177.556 176.300 -0.115 0.000 1.091 110 R CA 0.759 56.660 56.100 -0.331 0.000 1.004 110 R CB -0.093 30.047 30.300 -0.266 0.000 0.865 110 R HN 0.514 nan 8.270 nan 0.000 0.469 111 Y N -1.933 118.322 120.300 -0.075 0.000 2.481 111 Y HA 0.402 4.952 4.550 0.000 0.000 0.258 111 Y C 1.087 177.022 175.900 0.058 0.000 1.103 111 Y CA 0.120 58.074 58.100 -0.243 0.000 1.287 111 Y CB 0.772 39.093 38.460 -0.232 0.000 1.108 111 Y HN 0.044 nan 8.280 nan 0.000 0.529 112 G N -0.311 108.563 108.800 0.123 0.000 2.338 112 G HA2 0.325 4.286 3.960 0.000 0.000 0.295 112 G HA3 0.325 4.286 3.960 0.000 0.000 0.295 112 G C -2.099 172.390 174.900 -0.685 0.000 1.461 112 G CA -0.884 44.098 45.100 -0.198 0.000 0.817 112 G HN -0.017 nan 8.290 nan 0.000 0.556 113 N N 0.181 118.214 118.700 -1.111 0.000 2.516 113 N HA 0.391 5.131 4.740 0.000 0.000 0.268 113 N C -2.140 172.928 175.510 -0.738 0.000 1.096 113 N CA -1.342 51.234 53.050 -0.790 0.000 0.954 113 N CB 3.180 41.508 38.487 -0.266 0.000 1.676 113 N HN 0.152 nan 8.380 nan 0.000 0.490 114 P HA -0.105 nan 4.420 nan 0.000 0.215 114 P C 1.178 178.460 177.300 -0.030 0.000 1.153 114 P CA 1.491 64.561 63.100 -0.051 0.000 0.853 114 P CB 0.241 32.002 31.700 0.102 0.000 0.788 115 T N -1.419 113.111 114.554 -0.040 0.000 3.035 115 T HA -0.017 4.333 4.350 0.000 0.000 0.268 115 T C 1.522 176.213 174.700 -0.014 0.000 1.109 115 T CA 1.555 63.656 62.100 0.002 0.000 1.119 115 T CB -0.480 68.396 68.868 0.013 0.000 0.900 115 T HN 0.155 nan 8.240 nan 0.000 0.503 116 T N 1.080 115.592 114.554 -0.070 0.000 2.925 116 T HA -0.000 4.350 4.350 0.000 0.000 0.245 116 T C 2.139 176.813 174.700 -0.044 0.000 1.025 116 T CA 1.134 63.197 62.100 -0.061 0.000 1.149 116 T CB -0.477 68.338 68.868 -0.088 0.000 0.866 116 T HN 0.378 nan 8.240 nan 0.000 0.437 117 V N 1.379 121.264 119.914 -0.049 0.000 2.363 117 V HA -0.207 3.913 4.120 0.000 0.000 0.254 117 V C 2.295 178.397 176.094 0.013 0.000 1.074 117 V CA 1.665 63.975 62.300 0.017 0.000 1.069 117 V CB -1.753 30.130 31.823 0.101 0.000 0.659 117 V HN 0.297 nan 8.190 nan 0.000 0.455 118 V N 0.561 120.480 119.914 0.008 0.000 2.215 118 V HA -0.297 3.823 4.120 0.000 0.000 0.249 118 V C 2.602 178.670 176.094 -0.044 0.000 1.054 118 V CA 2.710 65.006 62.300 -0.007 0.000 1.012 118 V CB -0.968 30.855 31.823 -0.000 0.000 0.639 118 V HN 0.649 nan 8.190 nan 0.000 0.448 119 L N 0.040 121.233 121.223 -0.049 0.000 2.081 119 L HA -0.225 4.115 4.340 0.000 0.000 0.212 119 L C 2.271 179.103 176.870 -0.064 0.000 1.080 119 L CA 2.115 56.913 54.840 -0.069 0.000 0.754 119 L CB -0.869 41.151 42.059 -0.064 0.000 0.893 119 L HN 0.434 nan 8.230 nan 0.000 0.433 120 E N -0.451 119.725 120.200 -0.041 0.000 2.031 120 E HA -0.242 4.108 4.350 0.000 0.000 0.193 120 E C 2.034 178.609 176.600 -0.040 0.000 0.994 120 E CA 1.766 58.148 56.400 -0.029 0.000 0.800 120 E CB -0.109 29.591 29.700 -0.000 0.000 0.752 120 E HN 0.676 nan 8.360 nan 0.000 0.447 121 E N 0.596 120.771 120.200 -0.042 0.000 2.077 121 E HA -0.213 4.138 4.350 0.000 0.000 0.193 121 E C 2.091 178.604 176.600 -0.145 0.000 0.989 121 E CA 0.768 57.128 56.400 -0.067 0.000 0.800 121 E CB -0.096 29.575 29.700 -0.048 0.000 0.746 121 E HN 0.103 nan 8.360 nan 0.000 0.452 122 K N 1.276 121.579 120.400 -0.161 0.000 2.001 122 K HA -0.200 4.120 4.320 0.000 0.000 0.214 122 K C 2.166 178.668 176.600 -0.162 0.000 1.050 122 K CA 1.563 57.730 56.287 -0.200 0.000 0.934 122 K CB -0.197 32.207 32.500 -0.160 0.000 0.718 122 K HN 0.044 nan 8.250 nan 0.000 0.443 123 I N 0.690 121.189 120.570 -0.119 0.000 2.264 123 I HA -0.299 3.871 4.170 0.000 0.000 0.248 123 I C 2.385 178.451 176.117 -0.084 0.000 1.111 123 I CA 1.055 62.292 61.300 -0.104 0.000 1.382 123 I CB -0.256 37.694 38.000 -0.084 0.000 1.060 123 I HN 0.246 nan 8.210 nan 0.000 0.418 124 S N 0.598 116.255 115.700 -0.072 0.000 2.359 124 S HA -0.259 4.211 4.470 0.000 0.000 0.223 124 S C 2.259 176.823 174.600 -0.059 0.000 1.039 124 S CA 1.634 59.806 58.200 -0.047 0.000 1.042 124 S CB -0.394 62.786 63.200 -0.033 0.000 0.915 124 S HN 0.572 nan 8.310 nan 0.000 0.439 125 A N 1.393 124.149 122.820 -0.105 0.000 1.865 125 A HA -0.097 4.223 4.320 0.000 0.000 0.217 125 A C 2.152 179.683 177.584 -0.088 0.000 1.191 125 A CA 1.430 53.400 52.037 -0.112 0.000 0.623 125 A CB -0.942 17.917 19.000 -0.235 0.000 0.826 125 A HN 0.456 nan 8.150 nan 0.000 0.444 126 L N -0.460 120.699 121.223 -0.106 0.000 1.956 126 L HA -0.216 4.124 4.340 0.000 0.000 0.216 126 L C 2.505 179.339 176.870 -0.060 0.000 1.073 126 L CA 1.917 56.702 54.840 -0.092 0.000 0.762 126 L CB -0.605 41.387 42.059 -0.111 0.000 0.889 126 L HN 0.459 nan 8.230 nan 0.000 0.433 127 E N -0.030 120.141 120.200 -0.048 0.000 2.472 127 E HA -0.065 4.285 4.350 0.000 0.000 0.200 127 E C 1.144 177.741 176.600 -0.005 0.000 1.046 127 E CA 0.759 57.152 56.400 -0.011 0.000 0.871 127 E CB -0.201 29.510 29.700 0.019 0.000 0.806 127 E HN 0.633 nan 8.360 nan 0.000 0.533 128 G N 1.586 110.376 108.800 -0.017 0.000 2.323 128 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 128 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 128 G C 0.310 175.213 174.900 0.005 0.000 1.040 128 G CA 0.429 45.525 45.100 -0.007 0.000 0.942 128 G HN 0.490 nan 8.290 nan 0.000 0.506 129 A N -1.128 121.695 122.820 0.005 0.000 2.248 129 A HA 0.855 5.176 4.320 0.000 0.000 0.316 129 A C 1.060 178.653 177.584 0.015 0.000 1.101 129 A CA 0.562 52.608 52.037 0.015 0.000 0.875 129 A CB 0.807 19.817 19.000 0.018 0.000 1.207 129 A HN 0.375 nan 8.150 nan 0.000 0.504 130 E N -0.877 119.334 120.200 0.020 0.000 2.122 130 E HA 0.079 4.429 4.350 0.000 0.000 0.190 130 E C 0.359 176.973 176.600 0.022 0.000 0.977 130 E CA 0.990 57.404 56.400 0.022 0.000 0.820 130 E CB 0.189 29.902 29.700 0.022 0.000 0.770 130 E HN 0.630 nan 8.360 nan 0.000 0.462 131 S N -1.163 114.549 115.700 0.019 0.000 2.565 131 S HA 0.407 4.877 4.470 0.000 0.000 0.269 131 S C -1.157 173.451 174.600 0.013 0.000 1.153 131 S CA -0.839 57.373 58.200 0.019 0.000 0.835 131 S CB 2.017 65.232 63.200 0.025 0.000 1.122 131 S HN -0.041 nan 8.310 nan 0.000 0.462 132 T N 2.737 117.297 114.554 0.009 0.000 2.900 132 T HA 0.691 5.041 4.350 0.000 0.000 0.295 132 T C -1.407 173.290 174.700 -0.006 0.000 1.044 132 T CA -0.485 61.615 62.100 0.001 0.000 0.995 132 T CB 1.443 70.306 68.868 -0.008 0.000 1.072 132 T HN 0.705 nan 8.240 nan 0.000 0.473 133 L N 2.243 123.451 121.223 -0.025 0.000 2.341 133 L HA 0.828 5.168 4.340 0.000 0.000 0.267 133 L C -1.859 174.961 176.870 -0.082 0.000 1.009 133 L CA -0.816 53.989 54.840 -0.058 0.000 0.819 133 L CB 1.567 43.566 42.059 -0.100 0.000 1.323 133 L HN 0.611 nan 8.230 nan 0.000 0.425 134 L N 4.187 125.346 121.223 -0.107 0.000 2.404 134 L HA 0.515 4.855 4.340 0.000 0.000 0.272 134 L C -0.468 176.319 176.870 -0.139 0.000 0.980 134 L CA -0.133 54.650 54.840 -0.095 0.000 0.836 134 L CB 1.815 43.846 42.059 -0.048 0.000 1.238 134 L HN 0.682 nan 8.230 nan 0.000 0.408 135 M N 1.185 120.703 119.600 -0.137 0.000 2.513 135 M HA 0.504 4.984 4.480 0.000 0.000 0.250 135 M C 1.188 177.477 176.300 -0.017 0.000 1.145 135 M CA 0.152 55.393 55.300 -0.098 0.000 0.948 135 M CB 0.828 33.365 32.600 -0.104 0.000 1.405 135 M HN 0.549 nan 8.290 nan 0.000 0.546 136 A N -0.575 122.257 122.820 0.019 0.000 2.123 136 A HA 0.347 4.667 4.320 0.000 0.000 0.214 136 A C 0.493 178.064 177.584 -0.021 0.000 1.152 136 A CA 1.057 53.098 52.037 0.007 0.000 0.728 136 A CB -0.328 18.686 19.000 0.024 0.000 0.814 136 A HN 0.748 nan 8.150 nan 0.000 0.464 137 S N -4.147 111.534 115.700 -0.031 0.000 2.578 137 S HA 0.482 4.952 4.470 0.000 0.000 0.272 137 S C 0.956 175.522 174.600 -0.057 0.000 1.145 137 S CA 0.258 58.428 58.200 -0.049 0.000 0.835 137 S CB 0.583 63.758 63.200 -0.043 0.000 1.104 137 S HN 0.819 nan 8.310 nan 0.000 0.458 138 G N 1.655 110.411 108.800 -0.073 0.000 2.514 138 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 138 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 138 G C 1.347 176.214 174.900 -0.054 0.000 1.198 138 G CA 1.495 46.555 45.100 -0.068 0.000 0.780 138 G HN 0.615 nan 8.290 nan 0.000 0.565 139 M N 0.246 119.823 119.600 -0.038 0.000 2.108 139 M HA -0.143 4.337 4.480 0.000 0.000 0.257 139 M C 2.712 178.950 176.300 -0.103 0.000 1.071 139 M CA 1.004 56.280 55.300 -0.041 0.000 1.093 139 M CB -1.679 30.925 32.600 0.006 0.000 1.345 139 M HN 0.423 nan 8.290 nan 0.000 0.403 140 C N 0.098 119.357 119.300 -0.069 0.000 2.388 140 C HA -0.212 4.248 4.460 0.000 0.000 0.277 140 C C 2.889 177.819 174.990 -0.100 0.000 1.210 140 C CA 1.639 60.619 59.018 -0.064 0.000 1.743 140 C CB -1.344 26.384 27.740 -0.019 0.000 2.047 140 C HN 0.646 nan 8.230 nan 0.000 0.458 141 A N 0.833 123.597 122.820 -0.094 0.000 1.859 141 A HA -0.246 4.074 4.320 0.000 0.000 0.218 141 A C 2.320 179.821 177.584 -0.139 0.000 1.209 141 A CA 3.537 55.513 52.037 -0.102 0.000 0.639 141 A CB -1.419 17.538 19.000 -0.072 0.000 0.835 141 A HN 0.821 nan 8.150 nan 0.000 0.450 142 S N -0.493 115.111 115.700 -0.161 0.000 2.359 142 S HA -0.223 4.247 4.470 0.000 0.000 0.223 142 S C 1.951 176.290 174.600 -0.435 0.000 1.039 142 S CA 1.991 60.026 58.200 -0.275 0.000 1.042 142 S CB -1.363 61.675 63.200 -0.271 0.000 0.915 142 S HN 0.651 nan 8.310 nan 0.000 0.439 143 T N 2.735 116.976 114.554 -0.522 0.000 2.570 143 T HA -0.142 4.208 4.350 0.000 0.000 0.266 143 T C 2.001 176.508 174.700 -0.322 0.000 1.071 143 T CA 1.850 63.508 62.100 -0.736 0.000 1.172 143 T CB -0.837 67.746 68.868 -0.475 0.000 0.864 143 T HN 0.255 nan 8.240 nan 0.000 0.421 144 V N 2.158 121.977 119.914 -0.158 0.000 2.231 144 V HA -0.268 3.852 4.120 0.000 0.000 0.248 144 V C 2.506 178.565 176.094 -0.058 0.000 1.054 144 V CA 2.238 64.510 62.300 -0.048 0.000 1.015 144 V CB -0.788 31.029 31.823 -0.010 0.000 0.638 144 V HN 0.495 nan 8.190 nan 0.000 0.444 145 M N -0.438 119.102 119.600 -0.099 0.000 2.113 145 M HA -0.270 4.210 4.480 0.000 0.000 0.255 145 M C 2.206 178.460 176.300 -0.076 0.000 1.073 145 M CA 2.309 57.560 55.300 -0.082 0.000 1.091 145 M CB -0.444 32.097 32.600 -0.098 0.000 1.309 145 M HN 0.314 nan 8.290 nan 0.000 0.407 146 L N 0.161 121.305 121.223 -0.131 0.000 1.955 146 L HA -0.278 4.062 4.340 0.000 0.000 0.213 146 L C 2.523 179.410 176.870 0.028 0.000 1.072 146 L CA 1.412 56.213 54.840 -0.065 0.000 0.755 146 L CB -0.949 41.079 42.059 -0.051 0.000 0.888 146 L HN 0.378 nan 8.230 nan 0.000 0.432 147 L N -0.401 120.870 121.223 0.081 0.000 2.197 147 L HA -0.272 4.068 4.340 0.000 0.000 0.215 147 L C 2.665 179.566 176.870 0.051 0.000 1.095 147 L CA 1.186 56.085 54.840 0.099 0.000 0.764 147 L CB -0.625 41.512 42.059 0.131 0.000 0.897 147 L HN 0.334 nan 8.230 nan 0.000 0.436 148 A N -0.539 122.298 122.820 0.029 0.000 1.911 148 A HA 0.037 4.357 4.320 0.000 0.000 0.212 148 A C 2.106 179.700 177.584 0.016 0.000 1.189 148 A CA 0.739 52.789 52.037 0.020 0.000 0.639 148 A CB -0.240 18.766 19.000 0.010 0.000 0.839 148 A HN 0.330 nan 8.150 nan 0.000 0.449 149 L N -0.107 121.124 121.223 0.012 0.000 2.168 149 L HA 0.078 4.418 4.340 0.000 0.000 0.203 149 L C 0.182 177.066 176.870 0.024 0.000 1.078 149 L CA 0.066 54.916 54.840 0.016 0.000 0.780 149 L CB -0.302 41.767 42.059 0.016 0.000 0.939 149 L HN 0.057 nan 8.230 nan 0.000 0.451 150 V N 1.402 121.331 119.914 0.025 0.000 2.415 150 V HA 0.163 4.283 4.120 0.000 0.000 0.267 150 V C -1.897 174.217 176.094 0.033 0.000 1.042 150 V CA -1.425 60.894 62.300 0.032 0.000 1.000 150 V CB -0.275 31.566 31.823 0.029 0.000 1.015 150 V HN 0.033 nan 8.190 nan 0.000 0.478 151 P HA 0.292 nan 4.420 nan 0.000 0.275 151 P C -0.229 177.089 177.300 0.030 0.000 1.270 151 P CA -0.354 62.764 63.100 0.030 0.000 0.791 151 P CB 0.494 32.212 31.700 0.030 0.000 1.089 152 A N -0.045 122.790 122.820 0.024 0.000 2.401 152 A HA 0.487 4.807 4.320 0.000 0.000 0.259 152 A C 1.367 178.967 177.584 0.027 0.000 1.103 152 A CA 0.409 52.458 52.037 0.021 0.000 0.789 152 A CB -1.212 17.796 19.000 0.015 0.000 1.035 152 A HN 0.839 nan 8.150 nan 0.000 0.491 153 G N 1.553 110.370 108.800 0.029 0.000 2.212 153 G HA2 -0.075 3.885 3.960 0.000 0.000 0.266 153 G HA3 -0.075 3.885 3.960 0.000 0.000 0.266 153 G C 0.988 175.923 174.900 0.059 0.000 0.978 153 G CA 0.780 45.902 45.100 0.037 0.000 0.632 153 G HN 1.907 nan 8.290 nan 0.000 0.537 154 G N -0.853 107.986 108.800 0.064 0.000 2.684 154 G HA2 0.475 4.435 3.960 0.000 0.000 0.255 154 G HA3 0.475 4.435 3.960 0.000 0.000 0.255 154 G C -0.267 174.722 174.900 0.148 0.000 1.219 154 G CA 0.426 45.581 45.100 0.091 0.000 0.901 154 G HN 0.765 nan 8.290 nan 0.000 0.548 155 H N -1.114 117.982 119.070 0.043 0.000 2.621 155 H HA 0.709 5.265 4.556 0.000 0.000 0.360 155 H C -0.654 174.718 175.328 0.074 0.000 1.163 155 H CA -0.893 55.187 56.048 0.054 0.000 1.194 155 H CB 1.569 31.363 29.762 0.055 0.000 1.649 155 H HN 0.409 nan 8.280 nan 0.000 0.532 156 I N 3.687 123.974 120.570 -0.470 0.000 2.969 156 I HA 0.518 4.688 4.170 0.000 0.000 0.307 156 I C -1.525 174.421 176.117 -0.285 0.000 1.149 156 I CA -1.008 60.155 61.300 -0.228 0.000 1.008 156 I CB 2.026 39.968 38.000 -0.096 0.000 1.232 156 I HN 0.396 nan 8.210 nan 0.000 0.435 157 V N 4.450 124.372 119.914 0.014 0.000 2.525 157 V HA 0.530 4.650 4.120 0.000 0.000 0.299 157 V C 0.000 176.208 176.094 0.190 0.000 1.034 157 V CA -0.309 62.090 62.300 0.164 0.000 0.863 157 V CB 1.637 33.680 31.823 0.367 0.000 0.999 157 V HN 0.898 nan 8.190 nan 0.000 0.423 158 T N 0.576 115.207 114.554 0.127 0.000 2.858 158 T HA 0.751 5.101 4.350 0.000 0.000 0.285 158 T C 0.091 174.856 174.700 0.108 0.000 1.052 158 T CA -0.199 61.924 62.100 0.039 0.000 1.009 158 T CB 2.089 71.018 68.868 0.102 0.000 1.241 158 T HN 0.725 nan 8.240 nan 0.000 0.542 159 T N -1.802 112.780 114.554 0.046 0.000 2.897 159 T HA 0.444 4.794 4.350 0.000 0.000 0.278 159 T C 1.598 176.338 174.700 0.066 0.000 0.981 159 T CA 0.094 62.247 62.100 0.089 0.000 0.973 159 T CB 0.770 69.674 68.868 0.059 0.000 1.092 159 T HN 0.965 nan 8.240 nan 0.000 0.543 160 T N -2.555 112.043 114.554 0.073 0.000 2.978 160 T HA 0.049 4.399 4.350 0.000 0.000 0.262 160 T C 0.795 175.472 174.700 -0.039 0.000 1.063 160 T CA 0.697 62.818 62.100 0.036 0.000 1.140 160 T CB -0.662 68.282 68.868 0.128 0.000 0.886 160 T HN 0.571 nan 8.240 nan 0.000 0.470 161 D N 1.131 121.552 120.400 0.036 0.000 3.038 161 D HA 0.301 4.941 4.640 0.000 0.000 0.243 161 D C -0.268 176.062 176.300 0.050 0.000 1.245 161 D CA -0.204 53.830 54.000 0.056 0.000 0.871 161 D CB -0.759 40.114 40.800 0.122 0.000 1.089 161 D HN 0.418 nan 8.370 nan 0.000 0.464 162 C N 0.651 119.965 119.300 0.023 0.000 2.563 162 C HA 0.165 4.626 4.460 0.000 0.000 0.358 162 C C 0.222 175.297 174.990 0.143 0.000 1.336 162 C CA -0.701 58.369 59.018 0.087 0.000 2.454 162 C CB 0.030 27.815 27.740 0.075 0.000 2.448 162 C HN 0.437 nan 8.230 nan 0.000 0.670 163 Y N 1.946 122.297 120.300 0.085 0.000 2.316 163 Y HA 0.377 4.927 4.550 0.000 0.000 0.331 163 Y C 1.267 177.198 175.900 0.051 0.000 1.083 163 Y CA -0.536 57.617 58.100 0.089 0.000 1.206 163 Y CB 0.185 38.709 38.460 0.108 0.000 1.195 163 Y HN 0.725 nan 8.280 nan 0.000 0.497 164 R N 3.847 124.112 120.500 -0.392 0.000 2.307 164 R HA -0.355 3.985 4.340 0.000 0.000 0.224 164 R C 1.804 177.730 176.300 -0.624 0.000 1.106 164 R CA 2.930 58.714 56.100 -0.526 0.000 0.840 164 R CB -0.604 29.344 30.300 -0.587 0.000 0.952 164 R HN 0.858 nan 8.270 nan 0.000 0.401 165 K N -1.120 118.681 120.400 -0.998 0.000 2.020 165 K HA -0.093 4.227 4.320 0.000 0.000 0.212 165 K C 2.147 178.575 176.600 -0.286 0.000 1.050 165 K CA 2.376 58.346 56.287 -0.528 0.000 0.929 165 K CB -0.746 31.515 32.500 -0.399 0.000 0.714 165 K HN 0.437 nan 8.250 nan 0.000 0.443 166 T N 0.353 114.728 114.554 -0.298 0.000 2.721 166 T HA -0.225 4.125 4.350 0.000 0.000 0.268 166 T C 1.809 176.509 174.700 0.000 0.000 1.038 166 T CA 1.797 63.877 62.100 -0.032 0.000 1.145 166 T CB -0.243 68.713 68.868 0.147 0.000 0.858 166 T HN 0.147 nan 8.240 nan 0.000 0.459 167 R N 0.932 121.395 120.500 -0.062 0.000 2.075 167 R HA 0.061 4.401 4.340 0.000 0.000 0.230 167 R C 2.288 178.590 176.300 0.004 0.000 1.140 167 R CA 1.435 57.520 56.100 -0.024 0.000 0.928 167 R CB -0.984 29.275 30.300 -0.070 0.000 0.834 167 R HN 0.415 nan 8.270 nan 0.000 0.429 168 I N 0.131 120.683 120.570 -0.030 0.000 2.113 168 I HA -0.357 3.813 4.170 0.000 0.000 0.242 168 I C 2.140 178.274 176.117 0.029 0.000 1.057 168 I CA 1.911 63.204 61.300 -0.011 0.000 1.314 168 I CB -0.475 37.503 38.000 -0.037 0.000 1.022 168 I HN 0.189 nan 8.210 nan 0.000 0.408 169 F N 1.733 121.634 119.950 -0.082 0.000 2.027 169 F HA -0.302 4.225 4.527 0.000 0.000 0.297 169 F C 2.395 178.156 175.800 -0.065 0.000 1.129 169 F CA 2.106 60.064 58.000 -0.070 0.000 1.195 169 F CB -0.354 38.597 39.000 -0.081 0.000 0.960 169 F HN -0.100 nan 8.300 nan 0.000 0.485 170 I N 0.061 120.761 120.570 0.218 0.000 2.335 170 I HA -0.286 3.885 4.170 0.000 0.000 0.251 170 I C 2.053 178.151 176.117 -0.032 0.000 1.129 170 I CA 1.723 63.072 61.300 0.081 0.000 1.402 170 I CB -0.615 37.439 38.000 0.091 0.000 1.069 170 I HN 0.353 nan 8.210 nan 0.000 0.424 171 E N -0.268 119.917 120.200 -0.025 0.000 2.400 171 E HA -0.075 4.275 4.350 0.000 0.000 0.195 171 E C 1.956 178.522 176.600 -0.057 0.000 1.012 171 E CA 1.351 57.736 56.400 -0.025 0.000 0.875 171 E CB 0.291 29.994 29.700 0.005 0.000 0.859 171 E HN 0.616 nan 8.360 nan 0.000 0.498 172 T N -2.088 112.402 114.554 -0.106 0.000 3.058 172 T HA 0.096 4.446 4.350 0.000 0.000 0.247 172 T C 1.764 176.351 174.700 -0.189 0.000 0.987 172 T CA -0.221 61.809 62.100 -0.116 0.000 1.062 172 T CB 0.092 68.907 68.868 -0.087 0.000 1.048 172 T HN -0.127 nan 8.240 nan 0.000 0.468 173 I N 2.090 122.453 120.570 -0.346 0.000 2.272 173 I HA 0.226 4.396 4.170 0.000 0.000 0.235 173 I C 2.597 178.476 176.117 -0.397 0.000 1.071 173 I CA 0.530 61.561 61.300 -0.449 0.000 1.374 173 I CB -1.586 35.912 38.000 -0.837 0.000 1.121 173 I HN 0.208 nan 8.210 nan 0.000 0.420 174 L N 1.509 122.424 121.223 -0.513 0.000 2.085 174 L HA -0.217 4.123 4.340 0.000 0.000 0.218 174 L C -0.234 176.554 176.870 -0.137 0.000 1.080 174 L CA 1.938 56.618 54.840 -0.267 0.000 0.776 174 L CB -2.313 39.645 42.059 -0.169 0.000 0.891 174 L HN 0.224 nan 8.230 nan 0.000 0.437 175 P HA -0.194 nan 4.420 nan 0.000 0.219 175 P C 1.216 178.482 177.300 -0.056 0.000 1.146 175 P CA 1.439 64.504 63.100 -0.060 0.000 0.808 175 P CB -0.090 31.580 31.700 -0.049 0.000 0.779 176 K N -0.515 119.836 120.400 -0.082 0.000 2.209 176 K HA -0.012 4.308 4.320 0.000 0.000 0.204 176 K C 1.805 178.378 176.600 -0.045 0.000 1.048 176 K CA 1.117 57.366 56.287 -0.063 0.000 0.940 176 K CB -0.254 32.197 32.500 -0.081 0.000 0.729 176 K HN 0.251 nan 8.250 nan 0.000 0.451 177 M N -0.399 119.172 119.600 -0.049 0.000 2.453 177 M HA 0.162 4.642 4.480 0.000 0.000 0.239 177 M C 0.714 177.008 176.300 -0.010 0.000 1.151 177 M CA 0.358 55.642 55.300 -0.026 0.000 0.989 177 M CB 0.546 33.131 32.600 -0.025 0.000 1.548 177 M HN 0.265 nan 8.290 nan 0.000 0.479 178 G N 2.365 111.159 108.800 -0.011 0.000 2.179 178 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 178 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 178 G C 0.061 174.975 174.900 0.024 0.000 1.010 178 G CA -0.024 45.080 45.100 0.006 0.000 0.736 178 G HN 0.557 nan 8.290 nan 0.000 0.513 179 I N 1.811 122.390 120.570 0.015 0.000 2.322 179 I HA 0.284 4.454 4.170 0.000 0.000 0.292 179 I C 1.084 177.232 176.117 0.052 0.000 1.060 179 I CA 0.076 61.397 61.300 0.036 0.000 1.309 179 I CB 1.116 39.123 38.000 0.013 0.000 1.415 179 I HN 0.201 nan 8.210 nan 0.000 0.492 180 T N 5.326 119.957 114.554 0.129 0.000 2.918 180 T HA 0.771 5.121 4.350 0.000 0.000 0.283 180 T C -0.334 174.446 174.700 0.133 0.000 1.001 180 T CA -0.418 61.794 62.100 0.187 0.000 1.041 180 T CB 1.333 70.360 68.868 0.265 0.000 1.028 180 T HN 0.672 nan 8.240 nan 0.000 0.511 181 A N 2.196 125.053 122.820 0.062 0.000 2.515 181 A HA 0.737 5.057 4.320 0.000 0.000 0.296 181 A C -0.364 177.242 177.584 0.037 0.000 1.094 181 A CA -0.795 51.147 52.037 -0.158 0.000 0.718 181 A CB 1.857 20.816 19.000 -0.069 0.000 1.307 181 A HN 0.800 nan 8.150 nan 0.000 0.408 182 T N 1.105 115.645 114.554 -0.023 0.000 2.812 182 T HA 0.522 4.872 4.350 0.000 0.000 0.282 182 T C -0.877 173.895 174.700 0.120 0.000 0.990 182 T CA -0.249 61.938 62.100 0.145 0.000 0.960 182 T CB 1.164 70.189 68.868 0.263 0.000 0.948 182 T HN 0.550 nan 8.240 nan 0.000 0.438 183 V N 6.029 126.019 119.914 0.126 0.000 2.311 183 V HA 0.488 4.608 4.120 0.000 0.000 0.275 183 V C 0.309 176.485 176.094 0.137 0.000 1.022 183 V CA -0.821 61.556 62.300 0.128 0.000 0.830 183 V CB 0.063 31.959 31.823 0.122 0.000 1.012 183 V HN 0.813 nan 8.190 nan 0.000 0.452 184 I N 0.672 121.333 120.570 0.152 0.000 2.822 184 I HA 0.727 4.897 4.170 0.000 0.000 0.312 184 I C -0.091 176.108 176.117 0.137 0.000 1.011 184 I CA -0.713 60.671 61.300 0.140 0.000 1.105 184 I CB 1.812 39.897 38.000 0.142 0.000 1.291 184 I HN 0.526 nan 8.210 nan 0.000 0.474 185 D N 3.972 124.440 120.400 0.113 0.000 2.345 185 D HA 0.270 4.910 4.640 0.000 0.000 0.247 185 D C -1.781 174.586 176.300 0.112 0.000 1.108 185 D CA -1.488 52.575 54.000 0.104 0.000 0.894 185 D CB 1.382 42.230 40.800 0.080 0.000 1.203 185 D HN 0.334 nan 8.370 nan 0.000 0.430 186 P HA -0.246 nan 4.420 nan 0.000 0.216 186 P C 0.697 178.058 177.300 0.103 0.000 1.157 186 P CA 1.976 65.150 63.100 0.122 0.000 0.880 186 P CB 0.016 31.778 31.700 0.104 0.000 0.791 187 A N -0.417 122.452 122.820 0.082 0.000 1.854 187 A HA -0.141 4.179 4.320 0.000 0.000 0.214 187 A C 1.391 179.009 177.584 0.057 0.000 1.192 187 A CA 1.039 53.118 52.037 0.071 0.000 0.611 187 A CB -1.612 17.430 19.000 0.071 0.000 0.832 187 A HN 0.114 nan 8.150 nan 0.000 0.442 188 D N 0.741 121.174 120.400 0.055 0.000 2.686 188 D HA 0.022 4.662 4.640 0.000 0.000 0.278 188 D C 1.016 177.331 176.300 0.026 0.000 1.453 188 D CA 0.318 54.344 54.000 0.043 0.000 1.348 188 D CB 0.050 40.880 40.800 0.050 0.000 1.158 188 D HN 0.052 nan 8.370 nan 0.000 0.559 189 V N 3.561 123.482 119.914 0.011 0.000 2.667 189 V HA -0.081 4.039 4.120 0.000 0.000 0.252 189 V C 2.468 178.549 176.094 -0.021 0.000 1.065 189 V CA 1.674 63.961 62.300 -0.021 0.000 1.083 189 V CB -0.319 31.492 31.823 -0.020 0.000 0.692 189 V HN 0.632 nan 8.190 nan 0.000 0.468 190 G N 0.237 109.036 108.800 -0.001 0.000 2.459 190 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 190 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 190 G C 1.820 176.723 174.900 0.005 0.000 1.183 190 G CA 1.164 46.265 45.100 0.002 0.000 0.776 190 G HN 0.582 nan 8.290 nan 0.000 0.552 191 A N 0.463 123.293 122.820 0.017 0.000 1.903 191 A HA -0.081 4.239 4.320 0.000 0.000 0.219 191 A C 2.404 180.003 177.584 0.024 0.000 1.191 191 A CA 2.028 54.084 52.037 0.032 0.000 0.638 191 A CB -0.587 18.444 19.000 0.051 0.000 0.823 191 A HN 0.536 nan 8.150 nan 0.000 0.451 192 L N -0.067 121.151 121.223 -0.008 0.000 1.970 192 L HA -0.190 4.150 4.340 0.000 0.000 0.212 192 L C 2.364 179.207 176.870 -0.045 0.000 1.071 192 L CA 2.898 57.703 54.840 -0.058 0.000 0.751 192 L CB -0.874 41.074 42.059 -0.186 0.000 0.889 192 L HN 0.613 nan 8.230 nan 0.000 0.432 193 E N -0.889 119.283 120.200 -0.047 0.000 2.097 193 E HA -0.303 4.047 4.350 0.000 0.000 0.196 193 E C 2.173 178.771 176.600 -0.004 0.000 1.000 193 E CA 1.881 58.264 56.400 -0.029 0.000 0.804 193 E CB -0.325 29.361 29.700 -0.023 0.000 0.740 193 E HN 0.475 nan 8.360 nan 0.000 0.454 194 L N 0.790 122.016 121.223 0.006 0.000 1.961 194 L HA -0.100 4.240 4.340 0.000 0.000 0.210 194 L C 2.379 179.266 176.870 0.029 0.000 1.072 194 L CA 2.454 57.304 54.840 0.017 0.000 0.749 194 L CB -1.018 41.054 42.059 0.022 0.000 0.889 194 L HN 0.170 nan 8.230 nan 0.000 0.432 195 A N -0.412 122.436 122.820 0.047 0.000 1.958 195 A HA -0.226 4.094 4.320 0.000 0.000 0.221 195 A C 2.224 179.854 177.584 0.078 0.000 1.178 195 A CA 2.021 54.105 52.037 0.080 0.000 0.642 195 A CB -1.063 18.012 19.000 0.126 0.000 0.816 195 A HN 0.504 nan 8.150 nan 0.000 0.453 196 L N 0.311 121.565 121.223 0.052 0.000 2.079 196 L HA -0.185 4.155 4.340 0.000 0.000 0.210 196 L C 2.059 178.955 176.870 0.042 0.000 1.081 196 L CA 1.876 56.745 54.840 0.048 0.000 0.752 196 L CB -1.406 40.663 42.059 0.015 0.000 0.896 196 L HN 0.508 nan 8.230 nan 0.000 0.433 197 N N -1.384 117.333 118.700 0.029 0.000 2.305 197 N HA -0.091 4.649 4.740 0.000 0.000 0.179 197 N C 1.622 177.141 175.510 0.016 0.000 1.019 197 N CA 0.456 53.518 53.050 0.020 0.000 0.869 197 N CB 0.171 38.666 38.487 0.014 0.000 1.000 197 N HN 0.469 nan 8.380 nan 0.000 0.431 198 Q N 1.212 121.021 119.800 0.015 0.000 1.927 198 Q HA -0.104 4.236 4.340 0.000 0.000 0.210 198 Q C 0.440 176.429 176.000 -0.019 0.000 1.001 198 Q CA 1.497 57.299 55.803 -0.001 0.000 0.862 198 Q CB -0.054 28.685 28.738 0.001 0.000 0.934 198 Q HN 0.198 nan 8.270 nan 0.000 0.420 199 K N 0.394 120.776 120.400 -0.031 0.000 2.240 199 K HA 0.212 4.532 4.320 0.000 0.000 0.237 199 K C -0.185 176.423 176.600 0.013 0.000 1.027 199 K CA -0.551 55.692 56.287 -0.074 0.000 0.937 199 K CB 0.622 32.946 32.500 -0.293 0.000 1.171 199 K HN -0.209 nan 8.250 nan 0.000 0.479 200 K N 2.079 122.494 120.400 0.025 0.000 2.290 200 K HA 0.173 4.493 4.320 0.000 0.000 0.250 200 K C -1.113 175.570 176.600 0.139 0.000 1.092 200 K CA -0.288 56.041 56.287 0.070 0.000 1.006 200 K CB 0.260 32.789 32.500 0.048 0.000 1.549 200 K HN 0.368 nan 8.250 nan 0.000 0.436 201 V N 4.265 124.281 119.914 0.170 0.000 2.529 201 V HA -0.048 4.072 4.120 0.000 0.000 0.292 201 V C 1.300 177.479 176.094 0.140 0.000 1.028 201 V CA 0.271 62.691 62.300 0.199 0.000 1.074 201 V CB 0.587 32.524 31.823 0.191 0.000 0.958 201 V HN 0.693 nan 8.190 nan 0.000 0.481 202 N N 3.019 121.796 118.700 0.128 0.000 2.402 202 N HA 0.326 5.066 4.740 0.000 0.000 0.174 202 N C -0.049 175.522 175.510 0.102 0.000 1.027 202 N CA 0.272 53.380 53.050 0.097 0.000 0.891 202 N CB 0.438 38.973 38.487 0.080 0.000 1.016 202 N HN 0.674 nan 8.380 nan 0.000 0.439 203 L N -1.293 120.004 121.223 0.124 0.000 2.643 203 L HA 0.400 4.740 4.340 0.000 0.000 0.257 203 L C -1.985 175.018 176.870 0.222 0.000 0.922 203 L CA -0.913 54.022 54.840 0.160 0.000 0.909 203 L CB 1.067 43.195 42.059 0.115 0.000 1.424 203 L HN -0.163 nan 8.230 nan 0.000 0.422 204 F N 5.158 125.176 119.950 0.113 0.000 2.408 204 F HA 0.719 5.246 4.527 0.000 0.000 0.344 204 F C -1.436 174.472 175.800 0.180 0.000 1.112 204 F CA -0.772 57.298 58.000 0.117 0.000 1.096 204 F CB 1.398 40.449 39.000 0.084 0.000 1.129 204 F HN 0.451 nan 8.300 nan 0.000 0.486 205 F N 5.514 125.043 119.950 -0.701 0.000 2.561 205 F HA 0.635 5.162 4.527 0.000 0.000 0.313 205 F C -0.962 174.424 175.800 -0.690 0.000 1.126 205 F CA -0.083 57.583 58.000 -0.557 0.000 0.918 205 F CB 1.785 40.638 39.000 -0.245 0.000 1.199 205 F HN 0.658 nan 8.300 nan 0.000 0.444 206 T N 4.088 117.815 114.554 -1.378 0.000 2.775 206 T HA 0.324 4.674 4.350 0.000 0.000 0.320 206 T C -2.040 172.204 174.700 -0.760 0.000 1.597 206 T CA -0.768 60.753 62.100 -0.965 0.000 1.022 206 T CB 1.408 69.931 68.868 -0.576 0.000 1.485 206 T HN 0.762 nan 8.240 nan 0.000 0.494 207 E N 1.068 121.014 120.200 -0.424 0.000 2.191 207 E HA 0.660 5.010 4.350 0.000 0.000 0.278 207 E C -0.956 175.596 176.600 -0.080 0.000 0.972 207 E CA -0.979 55.293 56.400 -0.213 0.000 0.804 207 E CB 1.851 31.521 29.700 -0.050 0.000 1.110 207 E HN 0.386 nan 8.360 nan 0.000 0.394 208 S N 3.315 118.993 115.700 -0.038 0.000 2.750 208 S HA 0.373 4.843 4.470 0.000 0.000 0.276 208 S C -2.708 171.916 174.600 0.040 0.000 1.165 208 S CA -1.428 56.774 58.200 0.004 0.000 1.047 208 S CB 1.007 64.204 63.200 -0.006 0.000 1.056 208 S HN 0.300 nan 8.310 nan 0.000 0.481 209 P HA 0.180 nan 4.420 nan 0.000 0.271 209 P C 0.112 177.414 177.300 0.004 0.000 1.238 209 P CA -0.046 63.056 63.100 0.004 0.000 0.794 209 P CB 0.400 32.057 31.700 -0.071 0.000 0.959 210 T N -0.071 114.449 114.554 -0.056 0.000 2.884 210 T HA 0.337 4.687 4.350 0.000 0.000 0.277 210 T C -0.349 174.232 174.700 -0.199 0.000 0.976 210 T CA -0.571 61.509 62.100 -0.033 0.000 0.956 210 T CB 0.030 68.918 68.868 0.032 0.000 1.113 210 T HN 0.457 nan 8.240 nan 0.000 0.554 211 N N 0.220 118.882 118.700 -0.063 0.000 2.295 211 N HA 0.468 5.209 4.740 0.000 0.000 0.293 211 N C -2.356 173.060 175.510 -0.156 0.000 1.040 211 N CA -1.806 51.174 53.050 -0.116 0.000 0.840 211 N CB 2.224 40.866 38.487 0.259 0.000 1.468 211 N HN 0.218 nan 8.380 nan 0.000 0.478 212 P HA 0.207 nan 4.420 nan 0.000 0.275 212 P C -0.241 176.673 177.300 -0.643 0.000 1.310 212 P CA 0.030 62.801 63.100 -0.548 0.000 0.904 212 P CB 0.023 31.395 31.700 -0.546 0.000 1.381 213 F N 0.408 120.202 119.950 -0.260 0.000 2.773 213 F HA 0.232 4.759 4.527 0.000 0.000 0.304 213 F C 1.201 176.978 175.800 -0.038 0.000 1.129 213 F CA -0.282 57.562 58.000 -0.261 0.000 1.378 213 F CB -1.067 37.752 39.000 -0.302 0.000 1.095 213 F HN -0.299 nan 8.300 nan 0.000 0.565 214 L N -0.288 120.895 121.223 -0.067 0.000 3.851 214 L HA -0.321 4.019 4.340 0.000 0.000 0.438 214 L C 0.543 177.509 176.870 0.160 0.000 1.171 214 L CA 0.240 55.028 54.840 -0.087 0.000 0.895 214 L CB -1.755 40.245 42.059 -0.098 0.000 1.800 214 L HN 0.113 nan 8.230 nan 0.000 0.960 215 R N -0.162 120.455 120.500 0.194 0.000 2.643 215 R HA 0.419 4.759 4.340 0.000 0.000 0.270 215 R C 0.053 176.441 176.300 0.145 0.000 1.061 215 R CA -0.052 56.194 56.100 0.245 0.000 1.107 215 R CB 0.772 31.168 30.300 0.160 0.000 0.999 215 R HN 0.291 nan 8.270 nan 0.000 0.460 216 C N 1.249 120.640 119.300 0.153 0.000 2.529 216 C HA 0.563 5.023 4.460 0.000 0.000 0.329 216 C C 0.168 175.192 174.990 0.056 0.000 1.194 216 C CA -0.846 58.211 59.018 0.066 0.000 1.779 216 C CB 1.879 29.631 27.740 0.021 0.000 2.322 216 C HN 0.459 nan 8.230 nan 0.000 0.500 217 V N 1.770 121.710 119.914 0.043 0.000 2.459 217 V HA 0.245 4.365 4.120 0.000 0.000 0.295 217 V C 0.035 176.143 176.094 0.023 0.000 1.029 217 V CA 0.011 62.345 62.300 0.057 0.000 0.874 217 V CB 1.653 33.545 31.823 0.114 0.000 0.985 217 V HN 0.920 nan 8.190 nan 0.000 0.438 218 D N 4.624 125.027 120.400 0.005 0.000 2.540 218 D HA 0.075 4.715 4.640 0.000 0.000 0.237 218 D C 1.307 177.601 176.300 -0.010 0.000 1.181 218 D CA 0.323 54.313 54.000 -0.017 0.000 1.119 218 D CB 0.079 40.866 40.800 -0.021 0.000 1.119 218 D HN 0.504 nan 8.370 nan 0.000 0.498 219 I N 1.323 121.893 120.570 -0.000 0.000 2.103 219 I HA -0.362 3.808 4.170 0.000 0.000 0.241 219 I C 2.393 178.492 176.117 -0.030 0.000 1.036 219 I CA 1.395 62.697 61.300 0.003 0.000 1.300 219 I CB -0.242 37.758 38.000 -0.000 0.000 1.010 219 I HN 0.420 nan 8.210 nan 0.000 0.406 220 E N 0.594 120.773 120.200 -0.036 0.000 2.086 220 E HA -0.296 4.054 4.350 0.000 0.000 0.200 220 E C 2.151 178.711 176.600 -0.067 0.000 1.012 220 E CA 1.865 58.234 56.400 -0.051 0.000 0.812 220 E CB -0.103 29.576 29.700 -0.035 0.000 0.743 220 E HN 0.314 nan 8.360 nan 0.000 0.453 221 L N 0.530 121.721 121.223 -0.053 0.000 1.948 221 L HA -0.180 4.160 4.340 0.000 0.000 0.212 221 L C 2.423 179.239 176.870 -0.091 0.000 1.074 221 L CA 1.600 56.406 54.840 -0.058 0.000 0.753 221 L CB -1.019 41.017 42.059 -0.039 0.000 0.888 221 L HN 0.017 nan 8.230 nan 0.000 0.432 222 V N -0.419 119.434 119.914 -0.101 0.000 2.222 222 V HA -0.394 3.726 4.120 0.000 0.000 0.252 222 V C 2.660 178.653 176.094 -0.169 0.000 1.060 222 V CA 2.179 64.377 62.300 -0.169 0.000 1.027 222 V CB -1.329 30.392 31.823 -0.170 0.000 0.644 222 V HN 0.603 nan 8.190 nan 0.000 0.448 223 S N -1.119 114.487 115.700 -0.157 0.000 2.390 223 S HA -0.388 4.082 4.470 0.000 0.000 0.234 223 S C 2.050 176.402 174.600 -0.412 0.000 1.063 223 S CA 2.496 60.505 58.200 -0.318 0.000 1.108 223 S CB -0.403 62.615 63.200 -0.303 0.000 0.975 223 S HN 0.587 nan 8.310 nan 0.000 0.442 224 K N 0.356 120.618 120.400 -0.229 0.000 2.009 224 K HA -0.056 4.264 4.320 0.000 0.000 0.210 224 K C 2.104 178.663 176.600 -0.068 0.000 1.049 224 K CA 1.387 57.595 56.287 -0.131 0.000 0.929 224 K CB -0.315 32.140 32.500 -0.076 0.000 0.714 224 K HN 0.280 nan 8.250 nan 0.000 0.440 225 L N 0.481 121.658 121.223 -0.077 0.000 1.971 225 L HA -0.349 3.991 4.340 0.000 0.000 0.215 225 L C 2.727 179.587 176.870 -0.017 0.000 1.072 225 L CA 1.563 56.372 54.840 -0.052 0.000 0.758 225 L CB -0.765 41.240 42.059 -0.090 0.000 0.889 225 L HN 0.424 nan 8.230 nan 0.000 0.433 226 C N -0.975 118.308 119.300 -0.029 0.000 2.393 226 C HA -0.235 4.225 4.460 0.000 0.000 0.276 226 C C 2.579 177.677 174.990 0.180 0.000 1.215 226 C CA 0.828 59.885 59.018 0.065 0.000 1.743 226 C CB -1.570 26.232 27.740 0.104 0.000 2.044 226 C HN 0.505 nan 8.230 nan 0.000 0.464 227 H N -0.212 118.868 119.070 0.016 0.000 2.489 227 H HA -0.167 4.389 4.556 0.000 0.000 0.295 227 H C 2.209 177.546 175.328 0.016 0.000 1.082 227 H CA 1.172 57.233 56.048 0.022 0.000 1.295 227 H CB -0.101 29.674 29.762 0.021 0.000 1.380 227 H HN 0.645 nan 8.280 nan 0.000 0.548 228 E N 0.583 120.862 120.200 0.132 0.000 2.274 228 E HA -0.081 4.269 4.350 0.000 0.000 0.194 228 E C 1.188 177.821 176.600 0.055 0.000 0.996 228 E CA 0.521 56.964 56.400 0.072 0.000 0.840 228 E CB 0.386 30.112 29.700 0.043 0.000 0.772 228 E HN 0.238 nan 8.360 nan 0.000 0.491 229 K N -0.995 119.442 120.400 0.062 0.000 2.399 229 K HA 0.166 4.486 4.320 0.000 0.000 0.204 229 K C 0.740 177.372 176.600 0.052 0.000 1.023 229 K CA 0.610 56.927 56.287 0.050 0.000 1.127 229 K CB 1.431 33.960 32.500 0.048 0.000 0.856 229 K HN 0.216 nan 8.250 nan 0.000 0.514 230 G N 1.481 110.312 108.800 0.051 0.000 2.159 230 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 230 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 230 G C 0.372 175.298 174.900 0.043 0.000 0.977 230 G CA 0.334 45.450 45.100 0.028 0.000 0.652 230 G HN 0.515 nan 8.290 nan 0.000 0.531 231 A N -0.478 122.395 122.820 0.088 0.000 2.351 231 A HA 0.769 5.089 4.320 0.000 0.000 0.257 231 A C 0.417 178.089 177.584 0.147 0.000 1.087 231 A CA 0.017 52.128 52.037 0.124 0.000 0.798 231 A CB 0.575 19.666 19.000 0.152 0.000 1.033 231 A HN 0.842 nan 8.150 nan 0.000 0.488 232 L N 1.230 122.545 121.223 0.153 0.000 2.334 232 L HA 0.536 4.876 4.340 0.000 0.000 0.275 232 L C -0.722 176.299 176.870 0.251 0.000 1.036 232 L CA -0.671 54.265 54.840 0.159 0.000 0.807 232 L CB 1.951 44.071 42.059 0.101 0.000 1.231 232 L HN 0.433 nan 8.230 nan 0.000 0.438 233 V N 1.498 121.581 119.914 0.280 0.000 2.409 233 V HA 0.326 4.446 4.120 0.000 0.000 0.291 233 V C -0.647 175.554 176.094 0.179 0.000 1.020 233 V CA -0.640 61.830 62.300 0.283 0.000 0.848 233 V CB 1.619 33.617 31.823 0.291 0.000 0.990 233 V HN 0.844 nan 8.190 nan 0.000 0.430 234 C N 7.570 126.944 119.300 0.124 0.000 2.340 234 C HA 0.722 5.182 4.460 0.000 0.000 0.323 234 C C -0.711 174.205 174.990 -0.124 0.000 1.260 234 C CA -0.433 58.633 59.018 0.081 0.000 1.464 234 C CB -0.091 27.804 27.740 0.258 0.000 2.156 234 C HN 0.730 nan 8.230 nan 0.000 0.476 235 I N 5.363 125.859 120.570 -0.123 0.000 2.378 235 I HA 0.319 4.489 4.170 0.000 0.000 0.291 235 I C 0.028 175.995 176.117 -0.249 0.000 0.992 235 I CA -0.049 61.114 61.300 -0.229 0.000 1.154 235 I CB 1.498 39.429 38.000 -0.115 0.000 1.315 235 I HN 0.666 nan 8.210 nan 0.000 0.448 236 D N 5.388 125.584 120.400 -0.340 0.000 2.494 236 D HA 0.224 4.864 4.640 0.000 0.000 0.217 236 D C 1.049 177.224 176.300 -0.208 0.000 1.153 236 D CA -0.147 53.704 54.000 -0.248 0.000 0.954 236 D CB 0.791 41.478 40.800 -0.188 0.000 1.034 236 D HN 0.757 nan 8.370 nan 0.000 0.518 237 G N 2.570 111.157 108.800 -0.355 0.000 3.379 237 G HA2 -0.067 3.893 3.960 0.000 0.000 0.253 237 G HA3 -0.067 3.893 3.960 0.000 0.000 0.253 237 G C 1.353 176.216 174.900 -0.062 0.000 1.262 237 G CA -0.077 44.900 45.100 -0.206 0.000 0.959 237 G HN 0.408 nan 8.290 nan 0.000 0.524 238 T N 1.056 115.591 114.554 -0.032 0.000 2.570 238 T HA -0.238 4.112 4.350 0.000 0.000 0.266 238 T C 1.900 176.828 174.700 0.379 0.000 1.071 238 T CA 1.364 63.578 62.100 0.191 0.000 1.172 238 T CB -0.346 68.530 68.868 0.013 0.000 0.864 238 T HN 0.295 nan 8.240 nan 0.000 0.421 239 F N 1.458 121.629 119.950 0.369 0.000 2.161 239 F HA -0.056 4.471 4.527 0.000 0.000 0.300 239 F C 2.556 178.534 175.800 0.297 0.000 1.089 239 F CA 0.916 59.185 58.000 0.448 0.000 1.282 239 F CB -0.838 38.282 39.000 0.200 0.000 1.010 239 F HN 0.158 nan 8.300 nan 0.000 0.485 240 A N -1.223 121.801 122.820 0.341 0.000 1.832 240 A HA 0.049 4.369 4.320 0.000 0.000 0.214 240 A C 0.874 178.482 177.584 0.039 0.000 1.200 240 A CA 1.717 53.839 52.037 0.142 0.000 0.610 240 A CB -0.794 18.271 19.000 0.107 0.000 0.842 240 A HN 0.296 nan 8.150 nan 0.000 0.444 241 T N -1.821 112.831 114.554 0.163 0.000 0.541 241 T HA -0.054 4.296 4.350 0.000 0.000 0.774 241 T C -2.417 172.293 174.700 0.015 0.000 0.992 241 T CA 0.047 62.169 62.100 0.037 0.000 4.077 241 T CB -0.530 68.226 68.868 -0.185 0.000 2.303 241 T HN 0.236 nan 8.240 nan 0.000 0.398 242 P HA -0.029 nan 4.420 nan 0.000 0.226 242 P C 1.521 178.787 177.300 -0.057 0.000 1.146 242 P CA 0.989 64.052 63.100 -0.062 0.000 0.773 242 P CB 0.052 31.662 31.700 -0.149 0.000 0.772 243 L N -0.906 120.272 121.223 -0.076 0.000 2.162 243 L HA 0.016 4.357 4.340 0.000 0.000 0.205 243 L C 1.848 178.669 176.870 -0.081 0.000 1.086 243 L CA 1.059 55.855 54.840 -0.073 0.000 0.778 243 L CB -0.722 41.295 42.059 -0.070 0.000 0.928 243 L HN -0.053 nan 8.230 nan 0.000 0.446 244 N N 0.238 118.879 118.700 -0.098 0.000 2.398 244 N HA -0.011 4.729 4.740 0.000 0.000 0.188 244 N C -0.014 175.429 175.510 -0.112 0.000 1.122 244 N CA 0.211 53.182 53.050 -0.132 0.000 0.866 244 N CB 0.376 38.765 38.487 -0.164 0.000 0.970 244 N HN 0.535 nan 8.380 nan 0.000 0.462 245 Q N -1.646 118.119 119.800 -0.059 0.000 2.791 245 Q HA 0.239 4.579 4.340 0.000 0.000 0.280 245 Q C -1.802 174.195 176.000 -0.004 0.000 0.928 245 Q CA -0.902 54.878 55.803 -0.038 0.000 0.819 245 Q CB 0.910 29.628 28.738 -0.032 0.000 1.552 245 Q HN -0.237 nan 8.270 nan 0.000 0.410 246 K N 1.164 121.563 120.400 -0.003 0.000 2.679 246 K HA 0.419 4.739 4.320 0.000 0.000 0.188 246 K C 0.345 176.955 176.600 0.016 0.000 1.055 246 K CA 0.223 56.518 56.287 0.012 0.000 1.006 246 K CB 1.451 33.951 32.500 -0.000 0.000 1.317 246 K HN 0.741 nan 8.250 nan 0.000 0.584 247 A N 2.175 125.011 122.820 0.026 0.000 1.940 247 A HA -0.206 4.114 4.320 0.000 0.000 0.221 247 A C 1.975 179.573 177.584 0.023 0.000 1.190 247 A CA 1.518 53.565 52.037 0.017 0.000 0.647 247 A CB -0.453 18.553 19.000 0.010 0.000 0.821 247 A HN 0.597 nan 8.150 nan 0.000 0.457 248 L N -1.269 119.975 121.223 0.034 0.000 2.046 248 L HA -0.231 4.109 4.340 0.000 0.000 0.208 248 L C 3.114 180.003 176.870 0.031 0.000 1.077 248 L CA 1.161 56.024 54.840 0.039 0.000 0.747 248 L CB -0.553 41.530 42.059 0.040 0.000 0.896 248 L HN 0.500 nan 8.230 nan 0.000 0.432 249 A N -0.102 122.730 122.820 0.020 0.000 1.930 249 A HA -0.129 4.191 4.320 0.000 0.000 0.217 249 A C 2.071 179.659 177.584 0.007 0.000 1.175 249 A CA 1.080 53.124 52.037 0.012 0.000 0.627 249 A CB -0.568 18.434 19.000 0.004 0.000 0.815 249 A HN 0.405 nan 8.150 nan 0.000 0.443 250 L N -1.496 119.728 121.223 0.002 0.000 2.622 250 L HA 0.082 4.422 4.340 0.000 0.000 0.233 250 L C 1.793 178.653 176.870 -0.018 0.000 1.156 250 L CA 0.755 55.589 54.840 -0.009 0.000 0.866 250 L CB -0.483 41.568 42.059 -0.013 0.000 0.980 250 L HN 0.640 nan 8.230 nan 0.000 0.448 251 G N -0.774 108.026 108.800 -0.001 0.000 2.316 251 G HA2 -0.203 3.757 3.960 0.000 0.000 0.203 251 G HA3 -0.203 3.757 3.960 0.000 0.000 0.203 251 G C 0.514 175.428 174.900 0.024 0.000 0.999 251 G CA -0.182 44.914 45.100 -0.008 0.000 0.649 251 G HN 0.450 nan 8.290 nan 0.000 0.489 252 A N 0.682 123.519 122.820 0.028 0.000 2.586 252 A HA 0.417 4.737 4.320 0.000 0.000 0.231 252 A C 1.265 178.928 177.584 0.131 0.000 1.055 252 A CA 1.313 53.395 52.037 0.076 0.000 0.756 252 A CB 0.189 19.219 19.000 0.051 0.000 0.988 252 A HN 0.267 nan 8.150 nan 0.000 0.509 253 D N 0.464 120.974 120.400 0.183 0.000 2.120 253 D HA 0.100 4.740 4.640 0.000 0.000 0.202 253 D C 0.256 176.612 176.300 0.093 0.000 0.972 253 D CA 1.350 55.441 54.000 0.150 0.000 0.837 253 D CB 0.032 40.923 40.800 0.152 0.000 0.989 253 D HN 0.502 nan 8.370 nan 0.000 0.469 254 L N 0.291 121.567 121.223 0.088 0.000 2.401 254 L HA 0.473 4.813 4.340 0.000 0.000 0.266 254 L C -0.803 176.095 176.870 0.046 0.000 0.991 254 L CA -0.835 54.044 54.840 0.065 0.000 0.818 254 L CB 3.353 45.452 42.059 0.067 0.000 1.321 254 L HN -0.296 nan 8.230 nan 0.000 0.413 255 V N 4.511 124.445 119.914 0.034 0.000 2.577 255 V HA 0.701 4.821 4.120 0.000 0.000 0.303 255 V C -1.192 174.899 176.094 -0.005 0.000 1.042 255 V CA -0.447 61.848 62.300 -0.008 0.000 0.872 255 V CB 1.974 33.809 31.823 0.019 0.000 0.998 255 V HN 0.615 nan 8.190 nan 0.000 0.423 256 L N 4.938 126.105 121.223 -0.093 0.000 2.341 256 L HA 0.828 5.168 4.340 0.000 0.000 0.267 256 L C -0.665 176.064 176.870 -0.236 0.000 1.009 256 L CA -0.095 54.716 54.840 -0.049 0.000 0.819 256 L CB 2.295 44.364 42.059 0.016 0.000 1.323 256 L HN 0.700 nan 8.230 nan 0.000 0.425 257 H N 0.366 119.436 119.070 0.001 0.000 2.894 257 H HA 0.431 4.987 4.556 0.000 0.000 0.368 257 H C -1.085 174.215 175.328 -0.047 0.000 1.181 257 H CA -0.784 55.258 56.048 -0.010 0.000 1.146 257 H CB 2.341 32.102 29.762 -0.000 0.000 1.839 257 H HN 0.729 nan 8.280 nan 0.000 0.557 258 S N 0.898 116.626 115.700 0.047 0.000 2.567 258 S HA 0.324 4.794 4.470 0.000 0.000 0.262 258 S C 1.124 175.668 174.600 -0.093 0.000 1.237 258 S CA -0.175 57.980 58.200 -0.075 0.000 1.093 258 S CB -0.263 62.823 63.200 -0.190 0.000 1.095 258 S HN 0.713 nan 8.310 nan 0.000 0.489 259 A N 3.540 126.330 122.820 -0.051 0.000 2.194 259 A HA -0.064 4.256 4.320 0.000 0.000 0.220 259 A C 2.023 179.537 177.584 -0.116 0.000 1.162 259 A CA 2.092 54.091 52.037 -0.064 0.000 0.674 259 A CB -1.101 17.867 19.000 -0.053 0.000 0.789 259 A HN 0.756 nan 8.150 nan 0.000 0.470 260 T N 0.038 114.490 114.554 -0.169 0.000 2.803 260 T HA -0.126 4.224 4.350 0.000 0.000 0.269 260 T C 1.749 176.263 174.700 -0.310 0.000 1.052 260 T CA 1.550 63.520 62.100 -0.217 0.000 1.136 260 T CB -0.049 68.669 68.868 -0.250 0.000 0.864 260 T HN 0.545 nan 8.240 nan 0.000 0.467 261 K N 0.680 120.828 120.400 -0.419 0.000 2.311 261 K HA 0.213 4.533 4.320 0.000 0.000 0.206 261 K C 1.862 178.214 176.600 -0.413 0.000 1.056 261 K CA 0.621 56.525 56.287 -0.639 0.000 1.051 261 K CB -1.038 30.817 32.500 -1.075 0.000 1.299 261 K HN 0.228 nan 8.250 nan 0.000 0.461 262 F N 1.925 121.802 119.950 -0.120 0.000 2.074 262 F HA 0.019 4.546 4.527 0.000 0.000 0.293 262 F C 2.587 178.362 175.800 -0.041 0.000 1.116 262 F CA 0.749 58.728 58.000 -0.035 0.000 1.212 262 F CB -1.135 37.878 39.000 0.022 0.000 0.998 262 F HN -0.028 nan 8.300 nan 0.000 0.471 263 L N -0.167 121.134 121.223 0.130 0.000 2.010 263 L HA -0.264 4.076 4.340 0.000 0.000 0.219 263 L C 2.649 179.540 176.870 0.035 0.000 1.077 263 L CA 1.815 56.677 54.840 0.036 0.000 0.773 263 L CB -1.449 40.592 42.059 -0.030 0.000 0.892 263 L HN 0.333 nan 8.230 nan 0.000 0.436 264 G N -1.624 107.184 108.800 0.014 0.000 2.494 264 G HA2 0.034 3.994 3.960 0.000 0.000 0.216 264 G HA3 0.034 3.994 3.960 0.000 0.000 0.216 264 G C 1.286 176.275 174.900 0.148 0.000 1.140 264 G CA 0.458 45.583 45.100 0.041 0.000 0.801 264 G HN 0.562 nan 8.290 nan 0.000 0.536 265 G N -0.131 108.704 108.800 0.059 0.000 2.468 265 G HA2 -0.309 3.651 3.960 0.000 0.000 0.311 265 G HA3 -0.309 3.651 3.960 0.000 0.000 0.311 265 G C 0.533 175.347 174.900 -0.144 0.000 0.942 265 G CA 1.367 46.466 45.100 -0.002 0.000 0.893 265 G HN 0.670 nan 8.290 nan 0.000 0.513 266 H N -1.192 117.853 119.070 -0.042 0.000 3.230 266 H HA 0.210 4.767 4.556 0.000 0.000 0.259 266 H C 1.106 176.399 175.328 -0.060 0.000 1.195 266 H CA -0.253 55.776 56.048 -0.032 0.000 1.112 266 H CB 0.420 30.167 29.762 -0.024 0.000 1.638 266 H HN 0.310 nan 8.280 nan 0.000 0.624 267 N N 2.293 120.981 118.700 -0.020 0.000 2.725 267 N HA -0.164 4.576 4.740 0.000 0.000 0.251 267 N C -0.684 174.788 175.510 -0.064 0.000 1.031 267 N CA 1.529 54.530 53.050 -0.081 0.000 0.720 267 N CB -0.884 37.540 38.487 -0.105 0.000 0.930 267 N HN 0.758 nan 8.380 nan 0.000 0.543 268 D N -2.522 117.854 120.400 -0.041 0.000 2.615 268 D HA 0.275 4.915 4.640 0.000 0.000 0.274 268 D C -0.073 176.198 176.300 -0.048 0.000 1.512 268 D CA -0.211 53.763 54.000 -0.043 0.000 0.803 268 D CB -0.068 40.721 40.800 -0.018 0.000 1.182 268 D HN 0.093 nan 8.370 nan 0.000 0.473 269 V N 0.131 120.008 119.914 -0.062 0.000 3.023 269 V HA 0.425 4.545 4.120 0.000 0.000 0.294 269 V C -1.942 174.102 176.094 -0.083 0.000 1.324 269 V CA -0.793 61.471 62.300 -0.062 0.000 0.979 269 V CB 2.043 33.838 31.823 -0.047 0.000 1.093 269 V HN 0.138 nan 8.190 nan 0.000 0.434 270 L N 4.975 126.152 121.223 -0.077 0.000 2.334 270 L HA 1.036 5.376 4.340 0.000 0.000 0.272 270 L C 0.022 176.849 176.870 -0.072 0.000 1.020 270 L CA -0.367 54.420 54.840 -0.088 0.000 0.812 270 L CB 1.702 43.714 42.059 -0.079 0.000 1.264 270 L HN 1.059 nan 8.230 nan 0.000 0.439 271 A N 1.030 123.803 122.820 -0.078 0.000 2.596 271 A HA 0.602 4.922 4.320 0.000 0.000 0.305 271 A C -0.603 176.943 177.584 -0.063 0.000 1.032 271 A CA -0.087 51.913 52.037 -0.061 0.000 0.776 271 A CB 0.873 19.840 19.000 -0.055 0.000 1.253 271 A HN 0.796 nan 8.150 nan 0.000 0.402 272 G N -0.820 107.948 108.800 -0.054 0.000 2.511 272 G HA2 0.719 4.679 3.960 0.000 0.000 0.316 272 G HA3 0.719 4.679 3.960 0.000 0.000 0.316 272 G C -0.243 174.633 174.900 -0.041 0.000 1.210 272 G CA -0.133 44.936 45.100 -0.051 0.000 0.969 272 G HN 2.412 nan 8.290 nan 0.000 0.492 273 C N 0.240 119.527 119.300 -0.021 0.000 3.094 273 C HA 0.631 5.091 4.460 0.000 0.000 0.414 273 C C -1.324 173.680 174.990 0.023 0.000 0.993 273 C CA -0.939 58.077 59.018 -0.004 0.000 1.217 273 C CB -0.484 27.268 27.740 0.019 0.000 1.603 273 C HN 0.662 nan 8.230 nan 0.000 0.564 274 I N 5.345 125.915 120.570 0.001 0.000 2.533 274 I HA 0.591 4.761 4.170 0.000 0.000 0.290 274 I C -0.060 176.070 176.117 0.021 0.000 1.056 274 I CA -0.036 61.274 61.300 0.015 0.000 1.057 274 I CB 2.456 40.447 38.000 -0.014 0.000 1.240 274 I HN 0.782 nan 8.210 nan 0.000 0.423 275 S N 3.248 118.975 115.700 0.045 0.000 2.542 275 S HA 0.998 5.468 4.470 0.000 0.000 0.293 275 S C -0.099 174.523 174.600 0.038 0.000 1.089 275 S CA -0.756 57.466 58.200 0.037 0.000 0.961 275 S CB 2.520 65.748 63.200 0.047 0.000 1.062 275 S HN 1.061 nan 8.310 nan 0.000 0.483 276 G N 0.880 109.698 108.800 0.030 0.000 2.360 276 G HA2 0.471 4.431 3.960 0.000 0.000 0.276 276 G HA3 0.471 4.431 3.960 0.000 0.000 0.276 276 G C -3.579 171.337 174.900 0.027 0.000 1.256 276 G CA -0.707 44.413 45.100 0.033 0.000 0.890 276 G HN 0.544 nan 8.290 nan 0.000 0.486 277 P HA 0.272 nan 4.420 nan 0.000 0.275 277 P C 1.183 178.493 177.300 0.017 0.000 1.227 277 P CA -0.421 62.692 63.100 0.022 0.000 0.781 277 P CB 1.784 33.496 31.700 0.021 0.000 0.906 278 L N 2.919 124.152 121.223 0.017 0.000 1.944 278 L HA -0.225 4.115 4.340 0.000 0.000 0.218 278 L C 2.583 179.459 176.870 0.010 0.000 1.075 278 L CA 1.940 56.789 54.840 0.015 0.000 0.767 278 L CB -0.521 41.549 42.059 0.017 0.000 0.890 278 L HN 0.468 nan 8.230 nan 0.000 0.434 279 K N -0.364 120.041 120.400 0.008 0.000 2.318 279 K HA -0.250 4.071 4.320 0.000 0.000 0.204 279 K C 1.833 178.434 176.600 0.003 0.000 1.044 279 K CA 1.601 57.891 56.287 0.005 0.000 0.932 279 K CB -0.077 32.424 32.500 0.003 0.000 0.734 279 K HN 0.408 nan 8.250 nan 0.000 0.473 280 L N -0.785 120.441 121.223 0.005 0.000 2.276 280 L HA -0.078 4.262 4.340 0.000 0.000 0.194 280 L C 2.343 179.215 176.870 0.003 0.000 1.099 280 L CA 0.455 55.299 54.840 0.006 0.000 0.800 280 L CB -0.517 41.549 42.059 0.012 0.000 0.994 280 L HN -0.006 nan 8.230 nan 0.000 0.475 281 V N 0.033 119.950 119.914 0.004 0.000 2.453 281 V HA -0.305 3.816 4.120 0.000 0.000 0.252 281 V C 2.755 178.842 176.094 -0.013 0.000 1.068 281 V CA 2.491 64.789 62.300 -0.003 0.000 1.070 281 V CB -0.208 31.616 31.823 0.002 0.000 0.664 281 V HN 0.701 nan 8.190 nan 0.000 0.461 282 S N -0.877 114.818 115.700 -0.008 0.000 2.356 282 S HA -0.256 4.214 4.470 0.000 0.000 0.223 282 S C 1.948 176.529 174.600 -0.032 0.000 1.032 282 S CA 1.593 59.783 58.200 -0.017 0.000 1.005 282 S CB -0.766 62.432 63.200 -0.003 0.000 0.867 282 S HN 0.731 nan 8.310 nan 0.000 0.449 283 E N 1.084 121.273 120.200 -0.019 0.000 2.171 283 E HA -0.120 4.230 4.350 0.000 0.000 0.197 283 E C 2.028 178.615 176.600 -0.021 0.000 0.997 283 E CA 1.472 57.861 56.400 -0.017 0.000 0.810 283 E CB -0.333 29.363 29.700 -0.006 0.000 0.738 283 E HN 0.718 nan 8.360 nan 0.000 0.467 284 I N -0.103 120.453 120.570 -0.024 0.000 2.277 284 I HA -0.177 3.993 4.170 0.000 0.000 0.243 284 I C 2.681 178.780 176.117 -0.030 0.000 1.094 284 I CA 0.592 61.880 61.300 -0.021 0.000 1.393 284 I CB -0.330 37.653 38.000 -0.027 0.000 1.078 284 I HN -0.028 nan 8.210 nan 0.000 0.417 285 R N 1.771 122.228 120.500 -0.071 0.000 2.119 285 R HA -0.228 4.112 4.340 0.000 0.000 0.246 285 R C 2.077 178.167 176.300 -0.351 0.000 1.146 285 R CA 2.029 58.039 56.100 -0.150 0.000 0.962 285 R CB -0.281 29.921 30.300 -0.163 0.000 0.863 285 R HN 0.324 nan 8.270 nan 0.000 0.442 286 N N 0.417 118.973 118.700 -0.239 0.000 2.025 286 N HA -0.192 4.548 4.740 0.000 0.000 0.194 286 N C 1.560 177.038 175.510 -0.052 0.000 1.044 286 N CA 1.527 54.472 53.050 -0.177 0.000 0.851 286 N CB -0.561 37.887 38.487 -0.065 0.000 1.036 286 N HN 0.219 nan 8.380 nan 0.000 0.422 287 L N 0.851 122.074 121.223 -0.001 0.000 2.127 287 L HA -0.155 4.185 4.340 0.000 0.000 0.211 287 L C 2.155 179.088 176.870 0.105 0.000 1.089 287 L CA 1.838 56.709 54.840 0.052 0.000 0.757 287 L CB -1.157 40.931 42.059 0.048 0.000 0.899 287 L HN 0.318 nan 8.230 nan 0.000 0.434 288 H N -1.050 118.018 119.070 -0.004 0.000 2.387 288 H HA -0.169 4.387 4.556 0.000 0.000 0.299 288 H C 1.957 177.404 175.328 0.199 0.000 1.090 288 H CA 2.248 58.330 56.048 0.057 0.000 1.332 288 H CB -0.415 29.357 29.762 0.015 0.000 1.386 288 H HN 0.646 nan 8.280 nan 0.000 0.516 289 H N -1.303 117.779 119.070 0.019 0.000 2.560 289 H HA -0.000 4.556 4.556 0.000 0.000 0.283 289 H C 1.434 176.831 175.328 0.116 0.000 1.028 289 H CA 0.756 56.844 56.048 0.067 0.000 1.221 289 H CB 0.387 30.186 29.762 0.063 0.000 1.363 289 H HN 0.399 nan 8.280 nan 0.000 0.594 290 I N -0.577 120.096 120.570 0.172 0.000 3.565 290 I HA -0.110 4.060 4.170 0.000 0.000 0.287 290 I C 1.642 177.813 176.117 0.089 0.000 1.193 290 I CA 0.205 61.584 61.300 0.132 0.000 1.402 290 I CB 0.338 38.400 38.000 0.103 0.000 1.284 290 I HN 0.129 nan 8.210 nan 0.000 0.454 291 L N 1.184 122.454 121.223 0.078 0.000 2.362 291 L HA 0.019 4.359 4.340 0.000 0.000 0.219 291 L C 1.133 178.034 176.870 0.052 0.000 1.134 291 L CA 0.775 55.659 54.840 0.074 0.000 0.807 291 L CB -1.225 40.894 42.059 0.100 0.000 0.927 291 L HN 0.524 nan 8.230 nan 0.000 0.447 292 G N 0.942 109.744 108.800 0.003 0.000 2.372 292 G HA2 -0.228 3.732 3.960 0.000 0.000 0.297 292 G HA3 -0.228 3.732 3.960 0.000 0.000 0.297 292 G C 0.584 175.488 174.900 0.006 0.000 1.005 292 G CA 0.249 45.331 45.100 -0.030 0.000 1.173 292 G HN 0.553 nan 8.290 nan 0.000 0.511 293 G N -0.489 108.346 108.800 0.059 0.000 3.820 293 G HA2 0.690 4.650 3.960 0.000 0.000 0.293 293 G HA3 0.690 4.650 3.960 0.000 0.000 0.293 293 G C 0.839 175.897 174.900 0.264 0.000 1.152 293 G CA 0.852 46.051 45.100 0.165 0.000 0.921 293 G HN 1.648 nan 8.290 nan 0.000 0.544 294 A N 0.097 123.010 122.820 0.155 0.000 2.583 294 A HA 0.377 4.697 4.320 0.000 0.000 0.231 294 A C -0.001 177.641 177.584 0.098 0.000 1.065 294 A CA 0.114 52.251 52.037 0.167 0.000 0.760 294 A CB 0.446 19.458 19.000 0.020 0.000 1.001 294 A HN 0.789 nan 8.150 nan 0.000 0.509 295 L N 2.435 123.705 121.223 0.079 0.000 2.295 295 L HA 0.308 4.648 4.340 0.000 0.000 0.285 295 L C 0.452 177.315 176.870 -0.011 0.000 1.035 295 L CA -0.497 54.356 54.840 0.022 0.000 0.806 295 L CB 0.941 43.006 42.059 0.010 0.000 1.214 295 L HN 0.836 nan 8.230 nan 0.000 0.426 296 N N 5.386 124.071 118.700 -0.024 0.000 2.492 296 N HA 0.075 4.815 4.740 0.000 0.000 0.260 296 N C -1.982 173.508 175.510 -0.033 0.000 1.215 296 N CA -0.984 52.042 53.050 -0.040 0.000 0.923 296 N CB 1.559 40.022 38.487 -0.040 0.000 1.092 296 N HN 0.467 nan 8.380 nan 0.000 0.448 297 P HA -0.133 nan 4.420 nan 0.000 0.214 297 P C 0.966 178.270 177.300 0.006 0.000 1.163 297 P CA 1.416 64.500 63.100 -0.027 0.000 0.889 297 P CB 0.154 31.826 31.700 -0.047 0.000 0.790 298 N N -0.437 118.255 118.700 -0.014 0.000 2.091 298 N HA -0.215 4.525 4.740 0.000 0.000 0.193 298 N C 1.682 177.217 175.510 0.042 0.000 1.021 298 N CA 1.786 54.838 53.050 0.003 0.000 0.862 298 N CB -0.636 37.833 38.487 -0.029 0.000 1.018 298 N HN 0.114 nan 8.380 nan 0.000 0.429 299 A N 1.473 124.300 122.820 0.011 0.000 1.845 299 A HA 0.021 4.341 4.320 0.000 0.000 0.215 299 A C 2.500 180.091 177.584 0.012 0.000 1.195 299 A CA 1.948 53.987 52.037 0.003 0.000 0.616 299 A CB -1.045 17.945 19.000 -0.016 0.000 0.832 299 A HN 0.323 nan 8.150 nan 0.000 0.443 300 A N -1.129 121.698 122.820 0.011 0.000 1.881 300 A HA -0.287 4.033 4.320 0.000 0.000 0.219 300 A C 2.174 179.767 177.584 0.016 0.000 1.215 300 A CA 2.205 54.244 52.037 0.003 0.000 0.648 300 A CB -1.242 17.760 19.000 0.004 0.000 0.832 300 A HN 0.859 nan 8.150 nan 0.000 0.455 301 Y N 0.356 120.623 120.300 -0.056 0.000 2.081 301 Y HA -0.231 4.319 4.550 0.000 0.000 0.280 301 Y C 2.112 177.974 175.900 -0.064 0.000 1.163 301 Y CA 2.088 60.154 58.100 -0.056 0.000 1.135 301 Y CB -0.405 38.022 38.460 -0.054 0.000 0.970 301 Y HN 0.246 nan 8.280 nan 0.000 0.498 302 L N -0.604 120.653 121.223 0.058 0.000 2.129 302 L HA -0.285 4.055 4.340 0.000 0.000 0.212 302 L C 2.321 179.101 176.870 -0.149 0.000 1.087 302 L CA 1.563 56.373 54.840 -0.051 0.000 0.757 302 L CB -0.546 41.511 42.059 -0.003 0.000 0.896 302 L HN 0.328 nan 8.230 nan 0.000 0.434 303 I N -0.499 120.001 120.570 -0.117 0.000 2.233 303 I HA -0.269 3.901 4.170 0.000 0.000 0.243 303 I C 2.298 178.322 176.117 -0.154 0.000 1.093 303 I CA 1.186 62.423 61.300 -0.105 0.000 1.380 303 I CB -0.093 37.861 38.000 -0.077 0.000 1.067 303 I HN 0.071 nan 8.210 nan 0.000 0.413 304 I N -0.084 120.356 120.570 -0.217 0.000 2.118 304 I HA -0.379 3.791 4.170 0.000 0.000 0.241 304 I C 2.730 178.669 176.117 -0.297 0.000 1.070 304 I CA 1.486 62.633 61.300 -0.256 0.000 1.327 304 I CB -0.539 37.272 38.000 -0.316 0.000 1.034 304 I HN 0.199 nan 8.210 nan 0.000 0.405 305 R N 0.885 121.114 120.500 -0.451 0.000 2.091 305 R HA -0.161 4.179 4.340 0.000 0.000 0.238 305 R C 2.324 178.503 176.300 -0.201 0.000 1.136 305 R CA 1.787 57.662 56.100 -0.375 0.000 0.959 305 R CB -0.584 29.447 30.300 -0.449 0.000 0.856 305 R HN 0.485 nan 8.270 nan 0.000 0.437 306 G N 0.166 108.866 108.800 -0.167 0.000 2.422 306 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 306 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 306 G C 1.361 176.294 174.900 0.056 0.000 1.140 306 G CA 0.362 45.460 45.100 -0.003 0.000 0.775 306 G HN 0.248 nan 8.290 nan 0.000 0.545 307 M N 0.160 119.746 119.600 -0.023 0.000 2.619 307 M HA 0.105 4.585 4.480 0.000 0.000 0.251 307 M C 2.066 178.361 176.300 -0.008 0.000 1.106 307 M CA 0.448 55.738 55.300 -0.015 0.000 1.086 307 M CB 0.087 32.647 32.600 -0.067 0.000 1.465 307 M HN 0.000 nan 8.290 nan 0.000 0.506 308 K N 0.218 120.604 120.400 -0.024 0.000 2.209 308 K HA -0.072 4.248 4.320 0.000 0.000 0.204 308 K C 1.450 178.120 176.600 0.116 0.000 1.048 308 K CA 1.458 57.740 56.287 -0.009 0.000 0.940 308 K CB -0.349 32.123 32.500 -0.047 0.000 0.729 308 K HN 0.396 nan 8.250 nan 0.000 0.451 309 T N -1.664 112.978 114.554 0.146 0.000 3.415 309 T HA 0.164 4.514 4.350 0.000 0.000 0.282 309 T C 1.105 175.929 174.700 0.206 0.000 1.007 309 T CA -0.454 61.759 62.100 0.189 0.000 0.958 309 T CB 0.038 68.967 68.868 0.101 0.000 1.171 309 T HN -0.122 nan 8.240 nan 0.000 0.500 310 L N 2.774 124.157 121.223 0.266 0.000 1.961 310 L HA -0.044 4.296 4.340 0.000 0.000 0.210 310 L C 2.700 179.708 176.870 0.230 0.000 1.072 310 L CA 2.394 57.347 54.840 0.188 0.000 0.749 310 L CB -0.924 41.187 42.059 0.086 0.000 0.889 310 L HN 0.665 nan 8.230 nan 0.000 0.432 311 H N -0.209 118.855 119.070 -0.010 0.000 2.289 311 H HA -0.221 4.335 4.556 0.000 0.000 0.294 311 H C 2.271 177.598 175.328 -0.001 0.000 1.095 311 H CA 2.218 58.257 56.048 -0.015 0.000 1.256 311 H CB -1.568 28.188 29.762 -0.009 0.000 1.359 311 H HN 0.400 nan 8.280 nan 0.000 0.487 312 L N 0.340 121.284 121.223 -0.464 0.000 1.997 312 L HA -0.225 4.115 4.340 0.000 0.000 0.216 312 L C 3.085 179.897 176.870 -0.095 0.000 1.074 312 L CA 2.152 56.795 54.840 -0.328 0.000 0.763 312 L CB -0.646 41.204 42.059 -0.348 0.000 0.890 312 L HN 0.247 nan 8.230 nan 0.000 0.434 313 R N -0.499 119.985 120.500 -0.028 0.000 2.073 313 R HA -0.122 4.218 4.340 0.000 0.000 0.234 313 R C 2.268 178.597 176.300 0.049 0.000 1.134 313 R CA 1.324 57.441 56.100 0.030 0.000 0.952 313 R CB -0.494 29.840 30.300 0.056 0.000 0.850 313 R HN 0.198 nan 8.270 nan 0.000 0.433 314 V N 1.166 121.095 119.914 0.025 0.000 2.255 314 V HA -0.310 3.810 4.120 0.000 0.000 0.247 314 V C 2.382 178.475 176.094 -0.003 0.000 1.051 314 V CA 1.817 64.102 62.300 -0.025 0.000 1.018 314 V CB -0.681 31.096 31.823 -0.077 0.000 0.641 314 V HN 0.380 nan 8.190 nan 0.000 0.445 315 Q N -0.443 119.354 119.800 -0.004 0.000 2.028 315 Q HA -0.410 3.930 4.340 0.000 0.000 0.213 315 Q C 2.418 178.424 176.000 0.011 0.000 1.017 315 Q CA 2.876 58.677 55.803 -0.004 0.000 0.875 315 Q CB -0.287 28.439 28.738 -0.019 0.000 0.962 315 Q HN 0.724 nan 8.270 nan 0.000 0.413 316 Q N 0.223 120.033 119.800 0.016 0.000 2.077 316 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 316 Q C 1.900 177.944 176.000 0.074 0.000 0.989 316 Q CA 2.243 58.067 55.803 0.035 0.000 0.853 316 Q CB -0.106 28.659 28.738 0.046 0.000 0.907 316 Q HN 0.405 nan 8.270 nan 0.000 0.418 317 Q N -0.425 119.444 119.800 0.115 0.000 2.084 317 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 317 Q C 2.011 178.112 176.000 0.169 0.000 0.978 317 Q CA 1.215 57.133 55.803 0.192 0.000 0.844 317 Q CB -0.200 28.701 28.738 0.270 0.000 0.898 317 Q HN 0.454 nan 8.270 nan 0.000 0.426 318 N N 0.359 119.130 118.700 0.119 0.000 2.094 318 N HA -0.129 4.611 4.740 0.000 0.000 0.191 318 N C 1.734 177.320 175.510 0.126 0.000 1.023 318 N CA 1.487 54.622 53.050 0.141 0.000 0.857 318 N CB -0.240 38.285 38.487 0.064 0.000 1.013 318 N HN 0.096 nan 8.380 nan 0.000 0.426 319 S N 0.051 115.777 115.700 0.042 0.000 2.374 319 S HA -0.075 4.395 4.470 0.000 0.000 0.207 319 S C 2.005 176.538 174.600 -0.110 0.000 1.042 319 S CA 1.549 59.724 58.200 -0.042 0.000 1.034 319 S CB -0.977 62.169 63.200 -0.090 0.000 1.018 319 S HN 0.328 nan 8.310 nan 0.000 0.419 320 T N 2.980 117.477 114.554 -0.094 0.000 2.634 320 T HA -0.346 4.004 4.350 0.000 0.000 0.256 320 T C 1.915 176.420 174.700 -0.324 0.000 1.131 320 T CA 1.956 64.025 62.100 -0.051 0.000 1.149 320 T CB -1.079 67.829 68.868 0.066 0.000 0.849 320 T HN 0.516 nan 8.240 nan 0.000 0.457 321 A N 1.503 124.127 122.820 -0.328 0.000 1.842 321 A HA -0.103 4.217 4.320 0.000 0.000 0.217 321 A C 2.258 179.514 177.584 -0.547 0.000 1.206 321 A CA 2.118 53.877 52.037 -0.464 0.000 0.630 321 A CB -1.188 17.843 19.000 0.052 0.000 0.839 321 A HN 0.434 nan 8.150 nan 0.000 0.447 322 L N 0.144 121.135 121.223 -0.388 0.000 1.976 322 L HA -0.273 4.067 4.340 0.000 0.000 0.223 322 L C 2.507 179.207 176.870 -0.284 0.000 1.081 322 L CA 2.639 57.270 54.840 -0.348 0.000 0.784 322 L CB -0.987 41.084 42.059 0.021 0.000 0.896 322 L HN 0.460 nan 8.230 nan 0.000 0.438 323 R N -1.479 118.884 120.500 -0.227 0.000 2.096 323 R HA -0.198 4.142 4.340 0.000 0.000 0.240 323 R C 2.182 178.436 176.300 -0.076 0.000 1.139 323 R CA 1.804 57.794 56.100 -0.184 0.000 0.952 323 R CB -0.571 29.479 30.300 -0.417 0.000 0.854 323 R HN 0.398 nan 8.270 nan 0.000 0.436 324 M N 0.215 119.752 119.600 -0.104 0.000 2.213 324 M HA -0.080 4.400 4.480 0.000 0.000 0.263 324 M C 2.335 178.499 176.300 -0.227 0.000 1.062 324 M CA 1.346 56.517 55.300 -0.215 0.000 1.105 324 M CB -1.024 31.162 32.600 -0.689 0.000 1.385 324 M HN 0.200 nan 8.290 nan 0.000 0.417 325 A N 0.133 122.777 122.820 -0.293 0.000 1.841 325 A HA -0.203 4.117 4.320 0.000 0.000 0.216 325 A C 2.070 179.565 177.584 -0.149 0.000 1.199 325 A CA 1.911 53.807 52.037 -0.236 0.000 0.621 325 A CB -0.860 17.871 19.000 -0.450 0.000 0.835 325 A HN 0.531 nan 8.150 nan 0.000 0.445 326 E N -0.350 119.765 120.200 -0.142 0.000 2.065 326 E HA -0.226 4.124 4.350 0.000 0.000 0.201 326 E C 1.955 178.508 176.600 -0.078 0.000 1.016 326 E CA 1.534 57.877 56.400 -0.095 0.000 0.818 326 E CB -0.413 29.236 29.700 -0.085 0.000 0.749 326 E HN 0.671 nan 8.360 nan 0.000 0.453 327 I N 0.894 121.423 120.570 -0.069 0.000 2.194 327 I HA -0.333 3.837 4.170 0.000 0.000 0.246 327 I C 2.450 178.531 176.117 -0.060 0.000 1.093 327 I CA 1.195 62.467 61.300 -0.047 0.000 1.355 327 I CB -0.378 37.605 38.000 -0.028 0.000 1.046 327 I HN 0.169 nan 8.210 nan 0.000 0.413 328 L N 0.303 121.451 121.223 -0.125 0.000 2.027 328 L HA -0.227 4.113 4.340 0.000 0.000 0.206 328 L C 2.629 179.428 176.870 -0.118 0.000 1.074 328 L CA 1.505 56.225 54.840 -0.200 0.000 0.745 328 L CB -0.589 41.236 42.059 -0.390 0.000 0.898 328 L HN 0.245 nan 8.230 nan 0.000 0.433 329 E N 0.434 120.579 120.200 -0.092 0.000 2.070 329 E HA -0.295 4.055 4.350 0.000 0.000 0.197 329 E C 2.129 178.695 176.600 -0.056 0.000 1.004 329 E CA 1.673 58.031 56.400 -0.070 0.000 0.805 329 E CB -0.084 29.574 29.700 -0.069 0.000 0.744 329 E HN 0.442 nan 8.360 nan 0.000 0.451 330 A N 0.749 123.539 122.820 -0.049 0.000 1.972 330 A HA -0.151 4.169 4.320 0.000 0.000 0.219 330 A C 1.193 178.755 177.584 -0.036 0.000 1.169 330 A CA 0.809 52.818 52.037 -0.048 0.000 0.635 330 A CB -0.691 18.278 19.000 -0.051 0.000 0.810 330 A HN 0.468 nan 8.150 nan 0.000 0.446 331 H N 0.879 119.884 119.070 -0.108 0.000 3.001 331 H HA 0.040 4.596 4.556 0.000 0.000 0.334 331 H C -1.391 173.880 175.328 -0.096 0.000 1.034 331 H CA -0.718 55.265 56.048 -0.109 0.000 1.420 331 H CB 1.121 30.793 29.762 -0.149 0.000 1.405 331 H HN 0.151 nan 8.280 nan 0.000 0.593 332 P HA -0.090 nan 4.420 nan 0.000 0.216 332 P C 0.879 178.256 177.300 0.127 0.000 1.153 332 P CA 1.232 64.334 63.100 0.003 0.000 0.844 332 P CB 0.395 32.039 31.700 -0.093 0.000 0.787 333 K N -0.488 120.117 120.400 0.341 0.000 2.504 333 K HA 0.064 4.384 4.320 0.000 0.000 0.195 333 K C 0.333 176.935 176.600 0.003 0.000 1.036 333 K CA 0.251 56.621 56.287 0.139 0.000 0.984 333 K CB -0.221 32.339 32.500 0.100 0.000 0.788 333 K HN 0.005 nan 8.250 nan 0.000 0.488 334 V N 1.601 121.526 119.914 0.018 0.000 2.334 334 V HA 0.137 4.257 4.120 0.000 0.000 0.267 334 V C 1.090 177.199 176.094 0.025 0.000 1.040 334 V CA -0.350 61.921 62.300 -0.047 0.000 0.866 334 V CB 1.083 32.813 31.823 -0.155 0.000 1.019 334 V HN 0.159 nan 8.190 nan 0.000 0.468 335 R N 3.076 123.618 120.500 0.070 0.000 2.073 335 R HA -0.070 4.270 4.340 0.000 0.000 0.234 335 R C 0.824 177.177 176.300 0.089 0.000 1.134 335 R CA 1.576 57.724 56.100 0.079 0.000 0.952 335 R CB 0.113 30.481 30.300 0.113 0.000 0.850 335 R HN 0.749 nan 8.270 nan 0.000 0.433 336 H N -1.656 117.440 119.070 0.044 0.000 3.012 336 H HA 0.458 5.014 4.556 0.000 0.000 0.367 336 H C -1.807 173.518 175.328 -0.006 0.000 1.211 336 H CA -0.860 55.158 56.048 -0.049 0.000 1.139 336 H CB 1.933 31.623 29.762 -0.120 0.000 1.838 336 H HN -0.078 nan 8.280 nan 0.000 0.550 337 V N 4.179 124.322 119.914 0.382 0.000 2.686 337 V HA 0.283 4.403 4.120 0.000 0.000 0.306 337 V C -1.231 174.932 176.094 0.115 0.000 1.065 337 V CA -0.700 61.763 62.300 0.271 0.000 0.894 337 V CB 1.628 33.559 31.823 0.179 0.000 1.004 337 V HN 0.572 nan 8.190 nan 0.000 0.424 338 Y N 4.549 125.074 120.300 0.374 0.000 2.342 338 Y HA 0.742 5.292 4.550 0.000 0.000 0.338 338 Y C -0.595 175.583 175.900 0.463 0.000 0.965 338 Y CA -0.791 57.523 58.100 0.357 0.000 1.159 338 Y CB 1.396 40.029 38.460 0.288 0.000 1.157 338 Y HN 0.649 nan 8.280 nan 0.000 0.486 339 Y N 5.140 125.698 120.300 0.431 0.000 2.314 339 Y HA 0.278 4.828 4.550 0.000 0.000 0.317 339 Y C -2.530 173.311 175.900 -0.097 0.000 1.234 339 Y CA -2.468 55.737 58.100 0.174 0.000 1.111 339 Y CB 2.118 40.643 38.460 0.109 0.000 1.283 339 Y HN 0.261 nan 8.280 nan 0.000 0.418 340 P HA -0.082 nan 4.420 nan 0.000 0.219 340 P C 1.377 178.110 177.300 -0.945 0.000 1.146 340 P CA 2.244 64.793 63.100 -0.919 0.000 0.808 340 P CB 0.292 31.680 31.700 -0.521 0.000 0.779 341 G N -0.353 107.651 108.800 -1.326 0.000 2.402 341 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 341 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 341 G C 0.584 175.035 174.900 -0.749 0.000 1.162 341 G CA 0.178 44.432 45.100 -1.409 0.000 0.777 341 G HN 0.209 nan 8.290 nan 0.000 0.539 342 L N 0.462 121.493 121.223 -0.319 0.000 2.483 342 L HA 0.077 4.417 4.340 0.000 0.000 0.275 342 L C 1.742 178.259 176.870 -0.589 0.000 1.220 342 L CA -0.277 54.380 54.840 -0.304 0.000 0.833 342 L CB 0.496 42.527 42.059 -0.047 0.000 1.102 342 L HN 0.203 nan 8.230 nan 0.000 0.490 343 Q N 0.655 120.213 119.800 -0.403 0.000 2.311 343 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 343 Q C 1.986 177.985 176.000 -0.002 0.000 0.954 343 Q CA 1.267 56.951 55.803 -0.198 0.000 0.885 343 Q CB 0.133 28.859 28.738 -0.019 0.000 0.963 343 Q HN 0.863 nan 8.270 nan 0.000 0.471 344 S N 0.016 115.699 115.700 -0.028 0.000 2.447 344 S HA -0.096 4.374 4.470 0.000 0.000 0.233 344 S C 0.861 175.509 174.600 0.079 0.000 1.006 344 S CA 0.248 58.453 58.200 0.009 0.000 0.957 344 S CB -0.371 62.801 63.200 -0.046 0.000 0.773 344 S HN 0.376 nan 8.310 nan 0.000 0.507 345 H N 3.584 122.670 119.070 0.026 0.000 2.929 345 H HA 0.114 4.670 4.556 0.000 0.000 0.317 345 H C -1.785 173.627 175.328 0.141 0.000 1.031 345 H CA -1.368 54.732 56.048 0.087 0.000 1.466 345 H CB 0.980 30.772 29.762 0.051 0.000 1.482 345 H HN -0.027 nan 8.280 nan 0.000 0.561 346 P HA -0.197 nan 4.420 nan 0.000 0.217 346 P C 0.451 177.927 177.300 0.294 0.000 1.158 346 P CA 1.664 64.814 63.100 0.084 0.000 0.887 346 P CB 0.273 31.942 31.700 -0.051 0.000 0.792 347 E N -2.198 118.242 120.200 0.399 0.000 2.585 347 E HA 0.015 4.365 4.350 0.000 0.000 0.206 347 E C 1.041 177.707 176.600 0.110 0.000 1.007 347 E CA -0.228 56.279 56.400 0.177 0.000 1.028 347 E CB -0.841 28.910 29.700 0.085 0.000 1.087 347 E HN 0.374 nan 8.360 nan 0.000 0.455 348 H N 3.167 122.372 119.070 0.226 0.000 2.426 348 H HA -0.198 4.358 4.556 0.000 0.000 0.298 348 H C 1.998 177.373 175.328 0.077 0.000 1.107 348 H CA 2.525 58.623 56.048 0.085 0.000 1.298 348 H CB -0.130 29.695 29.762 0.104 0.000 1.377 348 H HN 0.413 nan 8.280 nan 0.000 0.519 349 H N -0.822 118.172 119.070 -0.128 0.000 2.423 349 H HA -0.054 4.502 4.556 0.000 0.000 0.297 349 H C 2.310 177.586 175.328 -0.087 0.000 1.075 349 H CA 1.410 57.346 56.048 -0.186 0.000 1.342 349 H CB -0.676 29.038 29.762 -0.079 0.000 1.395 349 H HN 0.466 nan 8.280 nan 0.000 0.530 350 I N 1.210 121.448 120.570 -0.554 0.000 2.277 350 I HA -0.097 4.074 4.170 0.000 0.000 0.243 350 I C 3.036 179.081 176.117 -0.120 0.000 1.094 350 I CA 0.831 61.941 61.300 -0.317 0.000 1.393 350 I CB -0.429 37.372 38.000 -0.332 0.000 1.078 350 I HN 0.276 nan 8.210 nan 0.000 0.417 351 A N 0.934 123.719 122.820 -0.058 0.000 1.892 351 A HA -0.278 4.042 4.320 0.000 0.000 0.218 351 A C 2.369 180.051 177.584 0.163 0.000 1.188 351 A CA 1.902 53.999 52.037 0.100 0.000 0.631 351 A CB -0.607 18.528 19.000 0.226 0.000 0.822 351 A HN 0.295 nan 8.150 nan 0.000 0.447 352 K N -0.431 120.041 120.400 0.120 0.000 2.209 352 K HA -0.171 4.149 4.320 0.000 0.000 0.204 352 K C 2.156 178.769 176.600 0.021 0.000 1.048 352 K CA 1.624 57.972 56.287 0.103 0.000 0.940 352 K CB -0.083 32.365 32.500 -0.086 0.000 0.729 352 K HN 0.642 nan 8.250 nan 0.000 0.451 353 K N 0.712 121.102 120.400 -0.016 0.000 2.211 353 K HA -0.118 4.202 4.320 0.000 0.000 0.201 353 K C 1.704 178.288 176.600 -0.027 0.000 1.052 353 K CA 1.087 57.361 56.287 -0.020 0.000 0.973 353 K CB 0.177 32.663 32.500 -0.023 0.000 0.766 353 K HN 0.186 nan 8.250 nan 0.000 0.466 354 Q N -0.190 119.589 119.800 -0.035 0.000 2.281 354 Q HA 0.237 4.577 4.340 0.000 0.000 0.215 354 Q C 0.405 176.367 176.000 -0.064 0.000 0.867 354 Q CA -0.238 55.540 55.803 -0.041 0.000 0.940 354 Q CB 0.370 29.087 28.738 -0.036 0.000 1.111 354 Q HN 0.164 nan 8.270 nan 0.000 0.513 355 M N 0.639 120.182 119.600 -0.094 0.000 2.762 355 M HA 0.349 4.829 4.480 0.000 0.000 0.306 355 M C 0.243 176.392 176.300 -0.252 0.000 1.223 355 M CA -0.271 54.916 55.300 -0.189 0.000 0.896 355 M CB 2.160 34.592 32.600 -0.280 0.000 1.684 355 M HN 0.121 nan 8.290 nan 0.000 0.491 356 T N -3.159 111.203 114.554 -0.321 0.000 3.016 356 T HA 0.446 4.796 4.350 0.000 0.000 0.271 356 T C 0.259 174.711 174.700 -0.412 0.000 0.968 356 T CA 0.092 62.024 62.100 -0.280 0.000 0.891 356 T CB 0.346 69.121 68.868 -0.156 0.000 1.149 356 T HN 0.851 nan 8.240 nan 0.000 0.524 357 G N 0.067 108.497 108.800 -0.617 0.000 2.708 357 G HA2 0.569 4.529 3.960 0.000 0.000 0.289 357 G HA3 0.569 4.529 3.960 0.000 0.000 0.289 357 G C -1.255 173.101 174.900 -0.906 0.000 1.416 357 G CA -0.903 43.832 45.100 -0.607 0.000 0.829 357 G HN 0.096 nan 8.290 nan 0.000 0.480 358 F N 0.844 120.782 119.950 -0.019 0.000 2.814 358 F HA 0.538 5.065 4.527 0.000 0.000 0.326 358 F C 1.233 176.998 175.800 -0.059 0.000 1.159 358 F CA -0.083 57.816 58.000 -0.168 0.000 1.234 358 F CB 0.815 39.529 39.000 -0.475 0.000 1.016 358 F HN 1.110 nan 8.300 nan 0.000 0.510 359 G N 0.621 109.499 108.800 0.129 0.000 2.796 359 G HA2 0.010 3.970 3.960 0.000 0.000 0.226 359 G HA3 0.010 3.970 3.960 0.000 0.000 0.226 359 G C 0.767 175.909 174.900 0.404 0.000 1.381 359 G CA -0.345 44.875 45.100 0.200 0.000 0.867 359 G HN 0.712 nan 8.290 nan 0.000 0.552 360 G N -0.726 108.396 108.800 0.536 0.000 3.377 360 G HA2 0.707 4.667 3.960 0.000 0.000 0.257 360 G HA3 0.707 4.667 3.960 0.000 0.000 0.257 360 G C 0.452 175.773 174.900 0.703 0.000 1.038 360 G CA 1.279 46.750 45.100 0.617 0.000 0.809 360 G HN 1.908 nan 8.290 nan 0.000 0.526 361 A N 0.346 123.552 122.820 0.644 0.000 2.292 361 A HA 0.756 5.076 4.320 0.000 0.000 0.319 361 A C -0.982 176.905 177.584 0.505 0.000 1.206 361 A CA -0.415 51.903 52.037 0.469 0.000 0.835 361 A CB 1.748 20.936 19.000 0.313 0.000 1.164 361 A HN 0.306 nan 8.150 nan 0.000 0.505 362 V N 2.232 122.429 119.914 0.472 0.000 2.577 362 V HA 0.468 4.588 4.120 0.000 0.000 0.303 362 V C -0.026 176.310 176.094 0.404 0.000 1.042 362 V CA -0.423 62.193 62.300 0.526 0.000 0.872 362 V CB 1.988 34.202 31.823 0.653 0.000 0.998 362 V HN 0.909 nan 8.190 nan 0.000 0.423 363 S N 5.046 120.968 115.700 0.370 0.000 2.509 363 S HA 0.929 5.399 4.470 0.000 0.000 0.297 363 S C -0.833 174.076 174.600 0.514 0.000 1.118 363 S CA -0.471 57.855 58.200 0.210 0.000 1.074 363 S CB 1.219 64.433 63.200 0.024 0.000 1.038 363 S HN 0.708 nan 8.310 nan 0.000 0.498 364 F N -0.686 119.488 119.950 0.372 0.000 2.654 364 F HA 0.531 5.059 4.527 0.000 0.000 0.314 364 F C -0.855 175.116 175.800 0.285 0.000 1.116 364 F CA -1.082 57.139 58.000 0.369 0.000 1.017 364 F CB 0.830 39.968 39.000 0.231 0.000 1.285 364 F HN 0.384 nan 8.300 nan 0.000 0.448 365 E N 2.620 123.116 120.200 0.494 0.000 2.301 365 E HA 0.538 4.888 4.350 0.000 0.000 0.275 365 E C -0.857 175.926 176.600 0.306 0.000 1.030 365 E CA -1.091 55.505 56.400 0.328 0.000 0.852 365 E CB 2.594 32.481 29.700 0.311 0.000 1.060 365 E HN 0.471 nan 8.360 nan 0.000 0.401 366 V N 1.774 121.810 119.914 0.203 0.000 2.617 366 V HA 0.011 4.131 4.120 0.000 0.000 0.298 366 V C 0.126 176.264 176.094 0.073 0.000 1.048 366 V CA -0.578 61.784 62.300 0.103 0.000 0.964 366 V CB 1.604 33.443 31.823 0.026 0.000 1.004 366 V HN 0.676 nan 8.190 nan 0.000 0.466 367 D N 2.551 122.972 120.400 0.034 0.000 2.600 367 D HA 0.466 5.106 4.640 0.000 0.000 0.226 367 D C 0.360 176.682 176.300 0.038 0.000 1.119 367 D CA 0.992 55.016 54.000 0.040 0.000 1.051 367 D CB -0.396 40.422 40.800 0.031 0.000 1.106 367 D HN 0.794 nan 8.370 nan 0.000 0.491 368 G N 1.377 110.208 108.800 0.052 0.000 2.510 368 G HA2 0.304 4.264 3.960 0.000 0.000 0.277 368 G HA3 0.304 4.264 3.960 0.000 0.000 0.277 368 G C -1.361 173.578 174.900 0.065 0.000 1.223 368 G CA -0.384 44.748 45.100 0.054 0.000 0.887 368 G HN 0.330 nan 8.290 nan 0.000 0.485 369 D N -1.108 119.333 120.400 0.069 0.000 2.727 369 D HA 0.362 5.002 4.640 0.000 0.000 0.264 369 D C 1.431 177.783 176.300 0.087 0.000 1.101 369 D CA -0.742 53.304 54.000 0.076 0.000 1.122 369 D CB 0.820 41.661 40.800 0.069 0.000 1.390 369 D HN 0.351 nan 8.370 nan 0.000 0.606 370 L N -0.227 121.055 121.223 0.098 0.000 1.980 370 L HA -0.224 4.116 4.340 0.000 0.000 0.232 370 L C 2.277 179.198 176.870 0.084 0.000 1.092 370 L CA 1.754 56.659 54.840 0.108 0.000 0.808 370 L CB -0.913 41.234 42.059 0.147 0.000 0.908 370 L HN 0.456 nan 8.230 nan 0.000 0.442 371 L N -0.323 120.946 121.223 0.077 0.000 2.081 371 L HA -0.246 4.094 4.340 0.000 0.000 0.212 371 L C 2.585 179.495 176.870 0.067 0.000 1.080 371 L CA 2.181 57.057 54.840 0.060 0.000 0.754 371 L CB -1.732 40.361 42.059 0.057 0.000 0.893 371 L HN 0.439 nan 8.230 nan 0.000 0.433 372 T N -1.027 113.572 114.554 0.076 0.000 2.668 372 T HA -0.157 4.193 4.350 0.000 0.000 0.262 372 T C 1.868 176.639 174.700 0.119 0.000 1.045 372 T CA 1.925 64.076 62.100 0.085 0.000 1.152 372 T CB -0.269 68.642 68.868 0.072 0.000 0.864 372 T HN 0.323 nan 8.240 nan 0.000 0.419 373 T N 2.234 116.862 114.554 0.123 0.000 2.665 373 T HA -0.161 4.189 4.350 0.000 0.000 0.268 373 T C 2.324 177.145 174.700 0.202 0.000 1.035 373 T CA 1.394 63.600 62.100 0.177 0.000 1.151 373 T CB -0.719 68.234 68.868 0.142 0.000 0.862 373 T HN 0.441 nan 8.240 nan 0.000 0.438 374 A N 1.632 124.519 122.820 0.111 0.000 1.873 374 A HA -0.232 4.088 4.320 0.000 0.000 0.218 374 A C 2.206 179.832 177.584 0.071 0.000 1.193 374 A CA 2.344 54.415 52.037 0.058 0.000 0.629 374 A CB -0.758 18.250 19.000 0.013 0.000 0.826 374 A HN 0.515 nan 8.150 nan 0.000 0.447 375 K N -1.644 118.810 120.400 0.090 0.000 2.089 375 K HA -0.240 4.080 4.320 0.000 0.000 0.210 375 K C 1.756 178.439 176.600 0.138 0.000 1.048 375 K CA 1.973 58.314 56.287 0.091 0.000 0.926 375 K CB -0.370 32.188 32.500 0.097 0.000 0.714 375 K HN 0.456 nan 8.250 nan 0.000 0.448 376 F N 1.438 121.408 119.950 0.034 0.000 2.010 376 F HA -0.246 4.281 4.527 0.000 0.000 0.296 376 F C 2.074 177.902 175.800 0.046 0.000 1.146 376 F CA 1.970 60.000 58.000 0.050 0.000 1.181 376 F CB -1.146 37.903 39.000 0.081 0.000 0.965 376 F HN -0.054 nan 8.300 nan 0.000 0.480 377 V N -0.426 119.298 119.914 -0.316 0.000 2.370 377 V HA -0.305 3.815 4.120 0.000 0.000 0.252 377 V C 2.011 177.943 176.094 -0.270 0.000 1.068 377 V CA 2.533 64.568 62.300 -0.441 0.000 1.061 377 V CB -1.225 30.472 31.823 -0.210 0.000 0.656 377 V HN 0.361 nan 8.190 nan 0.000 0.455 378 D N 1.103 121.420 120.400 -0.138 0.000 2.178 378 D HA -0.044 4.596 4.640 0.000 0.000 0.201 378 D C 2.225 178.469 176.300 -0.093 0.000 0.980 378 D CA 1.850 55.793 54.000 -0.094 0.000 0.842 378 D CB -0.349 40.424 40.800 -0.044 0.000 0.948 378 D HN 0.662 nan 8.370 nan 0.000 0.472 379 A N 0.232 122.995 122.820 -0.094 0.000 1.968 379 A HA 0.023 4.343 4.320 0.000 0.000 0.217 379 A C 1.200 178.726 177.584 -0.097 0.000 1.169 379 A CA 0.123 52.123 52.037 -0.061 0.000 0.638 379 A CB -0.485 18.520 19.000 0.008 0.000 0.812 379 A HN 0.183 nan 8.150 nan 0.000 0.446 380 L N 0.061 121.171 121.223 -0.189 0.000 2.529 380 L HA -0.048 4.292 4.340 0.000 0.000 0.287 380 L C 1.331 178.128 176.870 -0.121 0.000 1.241 380 L CA 0.176 54.919 54.840 -0.162 0.000 0.857 380 L CB 0.309 42.226 42.059 -0.236 0.000 1.113 380 L HN 0.312 nan 8.230 nan 0.000 0.504 381 K N 2.490 122.835 120.400 -0.090 0.000 2.436 381 K HA 0.226 4.546 4.320 0.000 0.000 0.198 381 K C 1.525 178.044 176.600 -0.135 0.000 1.174 381 K CA 0.373 56.601 56.287 -0.099 0.000 0.951 381 K CB 0.643 33.105 32.500 -0.064 0.000 1.040 381 K HN 0.513 nan 8.250 nan 0.000 0.536 382 I N 2.483 122.989 120.570 -0.107 0.000 2.364 382 I HA -0.017 4.153 4.170 0.000 0.000 0.241 382 I C -1.446 174.536 176.117 -0.224 0.000 1.082 382 I CA -0.211 61.013 61.300 -0.126 0.000 1.401 382 I CB -0.850 37.140 38.000 -0.017 0.000 1.126 382 I HN -0.014 nan 8.210 nan 0.000 0.429 383 P HA -0.040 nan 4.420 nan 0.000 0.272 383 P C -1.361 175.757 177.300 -0.302 0.000 1.223 383 P CA 0.443 63.396 63.100 -0.245 0.000 0.784 383 P CB 0.282 31.746 31.700 -0.393 0.000 0.923 384 Y N 0.393 120.596 120.300 -0.161 0.000 2.308 384 Y HA 0.303 4.853 4.550 0.000 0.000 0.329 384 Y C 1.087 176.884 175.900 -0.172 0.000 1.111 384 Y CA -0.319 57.699 58.100 -0.137 0.000 1.179 384 Y CB 0.664 39.061 38.460 -0.105 0.000 1.201 384 Y HN 0.146 nan 8.280 nan 0.000 0.483 385 I N 3.989 124.567 120.570 0.014 0.000 2.322 385 I HA 0.507 4.677 4.170 0.000 0.000 0.292 385 I C 0.088 176.184 176.117 -0.035 0.000 1.060 385 I CA 0.171 61.435 61.300 -0.061 0.000 1.309 385 I CB -0.259 37.694 38.000 -0.078 0.000 1.415 385 I HN 0.729 nan 8.210 nan 0.000 0.492 386 A N 7.654 130.440 122.820 -0.056 0.000 2.490 386 A HA 0.700 5.020 4.320 0.000 0.000 0.292 386 A C -2.900 174.651 177.584 -0.055 0.000 1.047 386 A CA -0.979 51.024 52.037 -0.056 0.000 0.632 386 A CB 0.834 19.795 19.000 -0.066 0.000 1.323 386 A HN 0.367 nan 8.150 nan 0.000 0.448 387 P HA 0.514 nan 4.420 nan 0.000 0.312 387 P C 0.497 177.766 177.300 -0.052 0.000 1.307 387 P CA 0.924 64.005 63.100 -0.031 0.000 0.738 387 P CB 0.328 32.008 31.700 -0.032 0.000 1.422 388 S N -2.330 113.327 115.700 -0.072 0.000 3.769 388 S HA -0.018 4.452 4.470 0.000 0.000 0.656 388 S C -0.832 173.726 174.600 -0.070 0.000 1.960 388 S CA 0.741 58.806 58.200 -0.225 0.000 2.104 388 S CB -1.398 61.637 63.200 -0.275 0.000 0.328 388 S HN 0.647 nan 8.310 nan 0.000 1.640 389 F N -2.691 117.095 119.950 -0.273 0.000 2.829 389 F HA 0.616 5.143 4.527 0.000 0.000 0.319 389 F C 0.736 176.239 175.800 -0.494 0.000 1.153 389 F CA 0.010 57.836 58.000 -0.290 0.000 0.912 389 F CB 0.680 39.543 39.000 -0.229 0.000 1.292 389 F HN 1.778 nan 8.300 nan 0.000 0.447 390 G N -0.454 108.209 108.800 -0.228 0.000 2.201 390 G HA2 0.256 4.216 3.960 0.000 0.000 0.212 390 G HA3 0.256 4.216 3.960 0.000 0.000 0.212 390 G C 0.283 175.089 174.900 -0.155 0.000 0.994 390 G CA -0.034 44.688 45.100 -0.631 0.000 0.644 390 G HN 1.771 nan 8.290 nan 0.000 0.508 391 G N -1.186 107.550 108.800 -0.108 0.000 2.502 391 G HA2 0.458 4.418 3.960 0.000 0.000 0.305 391 G HA3 0.458 4.418 3.960 0.000 0.000 0.305 391 G C 1.308 176.201 174.900 -0.012 0.000 1.190 391 G CA 0.408 45.462 45.100 -0.077 0.000 0.933 391 G HN 0.670 nan 8.290 nan 0.000 0.503 392 C N -0.523 118.726 119.300 -0.084 0.000 2.411 392 C HA -0.014 4.446 4.460 0.000 0.000 0.279 392 C C 1.222 176.246 174.990 0.056 0.000 1.288 392 C CA 0.452 59.456 59.018 -0.024 0.000 1.764 392 C CB -1.034 26.650 27.740 -0.093 0.000 1.974 392 C HN 0.649 nan 8.230 nan 0.000 0.498 393 E N 1.256 121.492 120.200 0.059 0.000 2.316 393 E HA 0.256 4.606 4.350 0.000 0.000 0.275 393 E C 0.065 176.739 176.600 0.123 0.000 1.029 393 E CA 0.186 56.662 56.400 0.127 0.000 0.871 393 E CB 0.525 30.340 29.700 0.191 0.000 1.022 393 E HN 0.184 nan 8.360 nan 0.000 0.418 394 S N 2.360 118.133 115.700 0.121 0.000 2.565 394 S HA 0.375 4.845 4.470 0.000 0.000 0.276 394 S C -0.022 174.546 174.600 -0.053 0.000 1.326 394 S CA -0.325 57.920 58.200 0.075 0.000 1.045 394 S CB 0.156 63.449 63.200 0.156 0.000 0.918 394 S HN 0.313 nan 8.310 nan 0.000 0.505 395 I N 2.841 123.296 120.570 -0.192 0.000 2.730 395 I HA 0.568 4.738 4.170 0.000 0.000 0.298 395 I C -0.776 175.032 176.117 -0.516 0.000 1.089 395 I CA -0.933 60.222 61.300 -0.241 0.000 1.041 395 I CB 2.152 40.098 38.000 -0.090 0.000 1.235 395 I HN 0.330 nan 8.210 nan 0.000 0.423 396 V N 0.800 120.444 119.914 -0.450 0.000 3.078 396 V HA 0.853 4.973 4.120 0.000 0.000 0.311 396 V C -1.443 174.503 176.094 -0.248 0.000 1.138 396 V CA -0.535 61.476 62.300 -0.481 0.000 1.007 396 V CB 2.201 33.675 31.823 -0.581 0.000 1.045 396 V HN 0.890 nan 8.190 nan 0.000 0.432 397 D N 1.153 121.438 120.400 -0.192 0.000 2.683 397 D HA 0.194 4.834 4.640 0.000 0.000 0.246 397 D C -1.409 174.839 176.300 -0.087 0.000 1.238 397 D CA -0.508 53.423 54.000 -0.114 0.000 0.759 397 D CB 2.374 43.131 40.800 -0.071 0.000 1.349 397 D HN 0.616 nan 8.370 nan 0.000 0.426 398 Q N 1.273 121.041 119.800 -0.053 0.000 2.636 398 Q HA 0.299 4.639 4.340 0.000 0.000 0.233 398 Q C -1.781 174.235 176.000 0.028 0.000 1.143 398 Q CA -1.985 53.806 55.803 -0.021 0.000 0.969 398 Q CB 1.343 30.074 28.738 -0.012 0.000 1.185 398 Q HN 0.175 nan 8.270 nan 0.000 0.546 399 P HA -0.366 nan 4.420 nan 0.000 0.226 399 P C 0.849 178.301 177.300 0.254 0.000 1.154 399 P CA 2.202 65.381 63.100 0.132 0.000 0.918 399 P CB 0.218 31.944 31.700 0.043 0.000 0.790 400 A N -1.604 121.320 122.820 0.173 0.000 1.917 400 A HA -0.225 4.096 4.320 0.000 0.000 0.219 400 A C 2.205 180.027 177.584 0.395 0.000 1.182 400 A CA 2.201 54.389 52.037 0.251 0.000 0.633 400 A CB -1.465 17.657 19.000 0.203 0.000 0.819 400 A HN 0.232 nan 8.150 nan 0.000 0.448 401 I N -2.764 117.953 120.570 0.245 0.000 2.729 401 I HA -0.037 4.133 4.170 0.000 0.000 0.256 401 I C 2.419 178.595 176.117 0.099 0.000 1.115 401 I CA 0.741 62.120 61.300 0.130 0.000 1.446 401 I CB -0.266 37.598 38.000 -0.227 0.000 1.176 401 I HN 0.214 nan 8.210 nan 0.000 0.446 402 M N 1.034 120.671 119.600 0.062 0.000 2.106 402 M HA -0.163 4.317 4.480 0.000 0.000 0.259 402 M C 1.425 177.764 176.300 0.066 0.000 1.068 402 M CA 1.826 57.150 55.300 0.041 0.000 1.100 402 M CB -0.537 32.080 32.600 0.028 0.000 1.351 402 M HN 0.186 nan 8.290 nan 0.000 0.404 403 S N -2.773 112.996 115.700 0.115 0.000 3.082 403 S HA 0.270 4.740 4.470 0.000 0.000 0.253 403 S C -0.128 174.313 174.600 -0.264 0.000 0.961 403 S CA -0.517 57.654 58.200 -0.048 0.000 1.129 403 S CB -0.079 63.065 63.200 -0.093 0.000 1.083 403 S HN 0.480 nan 8.310 nan 0.000 0.605 404 Y N -1.348 119.041 120.300 0.147 0.000 2.926 404 Y HA 0.292 4.842 4.550 0.000 0.000 0.279 404 Y C 1.020 177.032 175.900 0.187 0.000 1.035 404 Y CA -1.100 57.083 58.100 0.139 0.000 1.268 404 Y CB 0.094 38.626 38.460 0.120 0.000 1.392 404 Y HN 0.478 nan 8.280 nan 0.000 0.585 405 W N 3.159 124.534 121.300 0.125 0.000 2.468 405 W HA -0.171 4.489 4.660 0.000 0.000 0.262 405 W C 1.206 177.763 176.519 0.064 0.000 1.241 405 W CA 2.068 59.463 57.345 0.084 0.000 1.232 405 W CB 0.216 29.707 29.460 0.052 0.000 1.124 405 W HN 0.348 nan 8.180 nan 0.000 0.597 406 D N 0.295 120.765 120.400 0.118 0.000 2.378 406 D HA -0.078 4.562 4.640 0.000 0.000 0.227 406 D C 0.645 176.923 176.300 -0.035 0.000 1.012 406 D CA 0.609 54.618 54.000 0.016 0.000 0.905 406 D CB -0.409 40.413 40.800 0.037 0.000 0.895 406 D HN 0.170 nan 8.370 nan 0.000 0.532 407 L N 0.396 121.597 121.223 -0.037 0.000 2.286 407 L HA 0.291 4.631 4.340 0.000 0.000 0.265 407 L C 0.575 177.365 176.870 -0.132 0.000 1.012 407 L CA -1.165 53.655 54.840 -0.034 0.000 0.818 407 L CB 1.888 43.993 42.059 0.077 0.000 1.337 407 L HN -0.086 nan 8.230 nan 0.000 0.438 408 S N -0.853 114.789 115.700 -0.097 0.000 2.601 408 S HA 0.099 4.569 4.470 0.000 0.000 0.271 408 S C 0.544 175.086 174.600 -0.098 0.000 1.305 408 S CA -0.494 57.632 58.200 -0.124 0.000 1.022 408 S CB 1.591 64.742 63.200 -0.083 0.000 0.940 408 S HN 0.685 nan 8.310 nan 0.000 0.525 409 Q N 2.181 121.915 119.800 -0.109 0.000 2.173 409 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 409 Q C 1.815 177.791 176.000 -0.039 0.000 0.989 409 Q CA 2.674 58.440 55.803 -0.063 0.000 0.872 409 Q CB -0.682 28.028 28.738 -0.047 0.000 0.909 409 Q HN 0.889 nan 8.270 nan 0.000 0.420 410 S N 0.247 115.921 115.700 -0.044 0.000 2.335 410 S HA -0.113 4.357 4.470 0.000 0.000 0.217 410 S C 1.543 176.116 174.600 -0.046 0.000 1.032 410 S CA 0.981 59.157 58.200 -0.041 0.000 0.985 410 S CB -0.588 62.589 63.200 -0.039 0.000 0.896 410 S HN 0.402 nan 8.310 nan 0.000 0.445 411 D N 1.284 121.660 120.400 -0.039 0.000 2.265 411 D HA -0.030 4.610 4.640 0.000 0.000 0.208 411 D C 2.110 178.406 176.300 -0.008 0.000 0.977 411 D CA 0.684 54.668 54.000 -0.026 0.000 0.871 411 D CB -0.190 40.609 40.800 -0.002 0.000 0.925 411 D HN 0.363 nan 8.370 nan 0.000 0.485 412 R N 0.363 120.857 120.500 -0.009 0.000 2.055 412 R HA 0.020 4.360 4.340 0.000 0.000 0.228 412 R C 2.248 178.523 176.300 -0.043 0.000 1.143 412 R CA 1.082 57.176 56.100 -0.011 0.000 0.945 412 R CB -0.366 29.933 30.300 -0.002 0.000 0.841 412 R HN 0.057 nan 8.270 nan 0.000 0.429 413 A N 1.407 124.205 122.820 -0.038 0.000 2.139 413 A HA -0.205 4.115 4.320 0.000 0.000 0.221 413 A C 1.899 179.435 177.584 -0.080 0.000 1.159 413 A CA 1.338 53.352 52.037 -0.038 0.000 0.662 413 A CB -0.401 18.581 19.000 -0.030 0.000 0.796 413 A HN 0.246 nan 8.150 nan 0.000 0.463 414 K N -2.178 118.144 120.400 -0.130 0.000 2.362 414 K HA -0.160 4.160 4.320 0.000 0.000 0.202 414 K C -0.448 175.847 176.600 -0.509 0.000 1.045 414 K CA 1.108 57.212 56.287 -0.303 0.000 0.936 414 K CB -0.157 32.148 32.500 -0.325 0.000 0.747 414 K HN 0.591 nan 8.250 nan 0.000 0.467 415 Y N -0.756 119.526 120.300 -0.031 0.000 2.614 415 Y HA 0.224 4.774 4.550 0.000 0.000 0.296 415 Y C 0.790 176.700 175.900 0.016 0.000 0.942 415 Y CA -0.365 57.727 58.100 -0.013 0.000 1.111 415 Y CB 0.959 39.410 38.460 -0.014 0.000 1.182 415 Y HN 0.144 nan 8.280 nan 0.000 0.624 416 G N 0.299 109.163 108.800 0.107 0.000 2.343 416 G HA2 -0.345 3.616 3.960 0.000 0.000 0.264 416 G HA3 -0.345 3.616 3.960 0.000 0.000 0.264 416 G C 0.355 175.371 174.900 0.193 0.000 0.989 416 G CA 0.438 45.593 45.100 0.092 0.000 0.627 416 G HN 0.272 nan 8.290 nan 0.000 0.549 417 I N 1.967 122.587 120.570 0.084 0.000 2.680 417 I HA 0.161 4.331 4.170 0.000 0.000 0.286 417 I C 0.893 177.015 176.117 0.010 0.000 1.144 417 I CA 0.568 61.843 61.300 -0.043 0.000 1.370 417 I CB -0.340 37.452 38.000 -0.346 0.000 1.420 417 I HN 0.111 nan 8.210 nan 0.000 0.540 418 M N 5.086 124.722 119.600 0.059 0.000 2.654 418 M HA 0.261 4.741 4.480 0.000 0.000 0.310 418 M C 0.938 177.286 176.300 0.079 0.000 1.211 418 M CA -0.576 54.767 55.300 0.072 0.000 0.947 418 M CB 1.126 33.785 32.600 0.099 0.000 1.647 418 M HN 0.308 nan 8.290 nan 0.000 0.481 419 D N 0.388 120.845 120.400 0.095 0.000 2.347 419 D HA -0.037 4.603 4.640 0.000 0.000 0.215 419 D C 1.134 177.495 176.300 0.101 0.000 0.976 419 D CA 0.914 54.983 54.000 0.115 0.000 0.884 419 D CB -0.112 40.766 40.800 0.130 0.000 0.915 419 D HN 0.608 nan 8.370 nan 0.000 0.526 420 N N 0.229 118.988 118.700 0.099 0.000 2.305 420 N HA -0.010 4.731 4.740 0.000 0.000 0.179 420 N C 0.497 176.062 175.510 0.091 0.000 1.019 420 N CA -0.314 52.800 53.050 0.105 0.000 0.869 420 N CB -0.027 38.532 38.487 0.120 0.000 1.000 420 N HN -0.011 nan 8.380 nan 0.000 0.431 421 L N 2.339 123.612 121.223 0.084 0.000 2.747 421 L HA -0.030 4.310 4.340 0.000 0.000 0.286 421 L C -0.743 176.085 176.870 -0.070 0.000 1.216 421 L CA 0.520 55.377 54.840 0.027 0.000 0.930 421 L CB -0.069 41.992 42.059 0.004 0.000 1.216 421 L HN -0.099 nan 8.230 nan 0.000 0.486 422 V N 6.760 126.539 119.914 -0.226 0.000 2.656 422 V HA 0.564 4.684 4.120 0.000 0.000 0.307 422 V C 0.022 175.845 176.094 -0.452 0.000 1.051 422 V CA -0.861 61.237 62.300 -0.336 0.000 0.893 422 V CB 1.989 33.572 31.823 -0.401 0.000 0.999 422 V HN 0.748 nan 8.190 nan 0.000 0.426 423 R N 3.034 123.373 120.500 -0.270 0.000 2.310 423 R HA 0.456 4.796 4.340 0.000 0.000 0.324 423 R C -1.933 174.280 176.300 -0.144 0.000 0.955 423 R CA -0.463 55.525 56.100 -0.186 0.000 0.830 423 R CB 1.245 31.461 30.300 -0.140 0.000 1.154 423 R HN 0.578 nan 8.270 nan 0.000 0.458 424 F N 2.227 122.066 119.950 -0.185 0.000 2.402 424 F HA 0.229 4.756 4.527 0.000 0.000 0.355 424 F C 0.026 175.637 175.800 -0.316 0.000 1.123 424 F CA -0.384 57.447 58.000 -0.281 0.000 1.021 424 F CB 1.763 40.557 39.000 -0.344 0.000 1.160 424 F HN 0.295 nan 8.300 nan 0.000 0.451 425 S N 7.174 122.795 115.700 -0.132 0.000 2.466 425 S HA 0.413 4.883 4.470 0.000 0.000 0.313 425 S C -0.576 174.124 174.600 0.167 0.000 1.078 425 S CA -0.503 57.754 58.200 0.095 0.000 1.115 425 S CB -0.683 62.583 63.200 0.110 0.000 1.006 425 S HN 0.374 nan 8.310 nan 0.000 0.487 426 F N 3.529 123.812 119.950 0.554 0.000 2.578 426 F HA 0.328 4.855 4.527 0.000 0.000 0.381 426 F C 1.671 177.669 175.800 0.331 0.000 1.069 426 F CA 0.575 58.867 58.000 0.487 0.000 1.231 426 F CB 0.240 39.436 39.000 0.326 0.000 1.086 426 F HN 0.667 nan 8.300 nan 0.000 0.564 427 G N 1.721 110.769 108.800 0.412 0.000 2.913 427 G HA2 0.177 4.137 3.960 0.000 0.000 0.145 427 G HA3 0.177 4.137 3.960 0.000 0.000 0.145 427 G C 0.519 175.570 174.900 0.252 0.000 1.801 427 G CA -0.051 45.209 45.100 0.267 0.000 1.033 427 G HN 0.474 nan 8.290 nan 0.000 0.495 428 V N 0.130 120.150 119.914 0.176 0.000 3.398 428 V HA 0.204 4.324 4.120 0.000 0.000 0.298 428 V C 0.242 176.411 176.094 0.126 0.000 1.496 428 V CA 0.077 62.461 62.300 0.139 0.000 1.044 428 V CB 0.241 32.114 31.823 0.083 0.000 0.880 428 V HN 0.526 nan 8.190 nan 0.000 0.443 429 E N 1.035 121.317 120.200 0.137 0.000 2.461 429 E HA 0.021 4.371 4.350 0.000 0.000 0.263 429 E C -0.027 176.645 176.600 0.120 0.000 1.143 429 E CA 0.277 56.744 56.400 0.112 0.000 0.994 429 E CB 0.233 29.999 29.700 0.110 0.000 0.973 429 E HN 0.316 nan 8.360 nan 0.000 0.457 430 D N 0.003 120.459 120.400 0.095 0.000 2.472 430 D HA -0.069 4.571 4.640 0.000 0.000 0.237 430 D C 0.227 176.606 176.300 0.130 0.000 1.141 430 D CA 0.172 54.237 54.000 0.108 0.000 0.875 430 D CB 0.350 41.198 40.800 0.079 0.000 1.192 430 D HN 0.371 nan 8.370 nan 0.000 0.450 431 F N 2.987 122.941 119.950 0.007 0.000 2.025 431 F HA -0.265 4.263 4.527 0.000 0.000 0.297 431 F C 1.854 177.645 175.800 -0.015 0.000 1.132 431 F CA 1.785 59.773 58.000 -0.021 0.000 1.191 431 F CB -0.223 38.747 39.000 -0.051 0.000 0.963 431 F HN 0.447 nan 8.300 nan 0.000 0.481 432 D N 0.415 120.831 120.400 0.026 0.000 2.133 432 D HA -0.236 4.404 4.640 0.000 0.000 0.192 432 D C 1.983 178.203 176.300 -0.133 0.000 1.001 432 D CA 1.818 55.767 54.000 -0.086 0.000 0.844 432 D CB -0.709 40.117 40.800 0.044 0.000 0.944 432 D HN 0.390 nan 8.370 nan 0.000 0.447 433 D N 0.124 120.490 120.400 -0.057 0.000 2.104 433 D HA -0.110 4.530 4.640 0.000 0.000 0.194 433 D C 2.438 178.700 176.300 -0.064 0.000 0.994 433 D CA 0.465 54.443 54.000 -0.038 0.000 0.830 433 D CB -0.256 40.546 40.800 0.004 0.000 0.959 433 D HN 0.224 nan 8.370 nan 0.000 0.452 434 L N 0.720 121.888 121.223 -0.093 0.000 1.961 434 L HA -0.177 4.163 4.340 0.000 0.000 0.210 434 L C 2.591 179.354 176.870 -0.179 0.000 1.072 434 L CA 1.318 56.114 54.840 -0.073 0.000 0.749 434 L CB -0.473 41.570 42.059 -0.028 0.000 0.889 434 L HN -0.018 nan 8.230 nan 0.000 0.432 435 K N 0.390 120.529 120.400 -0.436 0.000 2.032 435 K HA -0.308 4.012 4.320 0.000 0.000 0.218 435 K C 2.062 178.545 176.600 -0.194 0.000 1.054 435 K CA 2.018 58.047 56.287 -0.430 0.000 0.941 435 K CB -0.306 31.781 32.500 -0.689 0.000 0.720 435 K HN 0.296 nan 8.250 nan 0.000 0.449 436 A N 1.138 123.865 122.820 -0.155 0.000 1.917 436 A HA -0.264 4.056 4.320 0.000 0.000 0.219 436 A C 1.919 179.485 177.584 -0.029 0.000 1.182 436 A CA 2.316 54.311 52.037 -0.069 0.000 0.633 436 A CB -0.906 18.063 19.000 -0.053 0.000 0.819 436 A HN 0.671 nan 8.150 nan 0.000 0.448 437 D N -0.172 120.213 120.400 -0.025 0.000 2.077 437 D HA -0.115 4.525 4.640 0.000 0.000 0.196 437 D C 1.842 178.172 176.300 0.049 0.000 0.986 437 D CA 1.468 55.475 54.000 0.013 0.000 0.829 437 D CB -0.276 40.540 40.800 0.026 0.000 0.983 437 D HN 0.445 nan 8.370 nan 0.000 0.453 438 I N 0.374 120.977 120.570 0.055 0.000 2.151 438 I HA -0.300 3.870 4.170 0.000 0.000 0.243 438 I C 2.540 178.739 176.117 0.137 0.000 1.080 438 I CA 0.838 62.216 61.300 0.130 0.000 1.339 438 I CB -0.412 37.607 38.000 0.031 0.000 1.039 438 I HN 0.163 nan 8.210 nan 0.000 0.409 439 L N 0.266 121.518 121.223 0.049 0.000 1.970 439 L HA -0.260 4.080 4.340 0.000 0.000 0.212 439 L C 2.758 179.685 176.870 0.096 0.000 1.071 439 L CA 1.627 56.507 54.840 0.066 0.000 0.751 439 L CB -0.971 41.109 42.059 0.036 0.000 0.889 439 L HN 0.421 nan 8.230 nan 0.000 0.432 440 Q N 0.559 120.401 119.800 0.069 0.000 2.325 440 Q HA -0.250 4.090 4.340 0.000 0.000 0.211 440 Q C 1.823 177.885 176.000 0.102 0.000 0.988 440 Q CA 1.951 57.794 55.803 0.067 0.000 0.887 440 Q CB 0.032 28.793 28.738 0.039 0.000 0.915 440 Q HN 0.542 nan 8.270 nan 0.000 0.440 441 A N 0.767 123.682 122.820 0.159 0.000 1.843 441 A HA -0.020 4.300 4.320 0.000 0.000 0.213 441 A C 2.158 179.946 177.584 0.339 0.000 1.239 441 A CA 0.756 52.951 52.037 0.264 0.000 0.606 441 A CB -0.849 18.344 19.000 0.321 0.000 0.903 441 A HN 0.360 nan 8.150 nan 0.000 0.455 442 L N 0.273 121.665 121.223 0.281 0.000 2.283 442 L HA -0.272 4.068 4.340 0.000 0.000 0.217 442 L C 1.865 178.777 176.870 0.070 0.000 1.104 442 L CA 1.444 56.258 54.840 -0.043 0.000 0.772 442 L CB -0.497 41.296 42.059 -0.443 0.000 0.899 442 L HN 0.369 nan 8.230 nan 0.000 0.439 443 D N -0.797 119.678 120.400 0.126 0.000 2.103 443 D HA -0.107 4.533 4.640 0.000 0.000 0.199 443 D C 2.251 178.607 176.300 0.093 0.000 0.978 443 D CA 1.479 55.544 54.000 0.108 0.000 0.829 443 D CB -0.063 40.791 40.800 0.091 0.000 0.981 443 D HN 0.233 nan 8.370 nan 0.000 0.464 444 S N 0.059 115.823 115.700 0.106 0.000 2.520 444 S HA -0.114 4.356 4.470 0.000 0.000 0.249 444 S C 0.958 175.612 174.600 0.091 0.000 0.983 444 S CA 0.399 58.655 58.200 0.093 0.000 0.958 444 S CB -0.066 63.194 63.200 0.101 0.000 0.750 444 S HN 0.153 nan 8.310 nan 0.000 0.527 445 I N 0.000 120.626 120.570 0.094 0.000 2.984 445 I HA 0.000 4.170 4.170 0.000 0.000 0.288 445 I CA 0.000 61.345 61.300 0.075 0.000 1.566 445 I CB 0.000 38.036 38.000 0.060 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494