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 2pgw_1_C DATA FIRST_RESID 4 DATA SEQUENCE VKISNVRVRP LVLPLKQPYH WSYGIRESFA VNLIEIEADD GTVGIGECTV DATA SEQUENCE APDQTGTAAI LYRLAKHLVG HSPHDVAPLI ARIFHQEYLG HGANIXRAAN DATA SEQUENCE QIFSGIDXAX WDLQGKLAGL PVHQLLGGAH RKAVGYFYFL QGETAEELAR DATA SEQUENCE DAAVGHAQGE RVFYLKVGRG EKLDLEITAA VRGEIGDARL RLDANEGWSV DATA SEQUENCE HDAINXCRKL EKYDIEFIEQ PTVSWSIPAX AHVREKVGIP IVADQAAFTL DATA SEQUENCE YDVYEICRQR AADXICIGPR EIGGIQPXXK AAAVAEAAGL KICIHSSFTT DATA SEQUENCE GITTCAEHHI GLAIPNLDDG NQIXWQLVQE DIVSSPDLTP KNGWLDAFRK DATA SEQUENCE PGLGFQLAED LVAEGEGRYA ASREG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.095 176.094 0.002 0.000 1.182 4 V CA 0.000 62.307 62.300 0.012 0.000 1.235 4 V CB 0.000 31.831 31.823 0.013 0.000 1.184 5 K N 5.302 125.692 120.400 -0.016 0.000 2.395 5 K HA 0.643 4.958 4.320 -0.010 0.000 0.247 5 K C -0.748 175.829 176.600 -0.038 0.000 0.973 5 K CA -0.714 55.558 56.287 -0.026 0.000 0.828 5 K CB 2.549 35.028 32.500 -0.035 0.000 1.272 5 K HN 0.744 nan 8.250 nan 0.000 0.439 6 I N 1.896 122.442 120.570 -0.039 0.000 2.471 6 I HA -0.081 4.083 4.170 -0.010 0.000 0.286 6 I C 1.465 177.558 176.117 -0.041 0.000 1.079 6 I CA 0.399 61.677 61.300 -0.037 0.000 1.398 6 I CB 0.789 38.776 38.000 -0.020 0.000 1.403 6 I HN 0.701 nan 8.210 nan 0.000 0.530 7 S N 4.321 120.002 115.700 -0.031 0.000 2.527 7 S HA 0.251 4.715 4.470 -0.010 0.000 0.227 7 S C 0.522 175.111 174.600 -0.018 0.000 1.059 7 S CA -0.234 57.949 58.200 -0.028 0.000 0.919 7 S CB 0.299 63.486 63.200 -0.022 0.000 0.805 7 S HN 0.689 nan 8.310 nan 0.000 0.500 8 N N 0.575 119.271 118.700 -0.007 0.000 2.494 8 N HA 0.528 5.262 4.740 -0.010 0.000 0.270 8 N C -1.774 173.749 175.510 0.023 0.000 1.285 8 N CA -0.412 52.644 53.050 0.010 0.000 0.812 8 N CB 2.651 41.151 38.487 0.021 0.000 1.557 8 N HN 0.257 nan 8.380 nan 0.000 0.487 9 V N -1.377 118.566 119.914 0.048 0.000 2.789 9 V HA 0.742 4.856 4.120 -0.010 0.000 0.311 9 V C -0.677 175.515 176.094 0.163 0.000 1.073 9 V CA -0.789 61.556 62.300 0.075 0.000 0.921 9 V CB 2.365 34.209 31.823 0.034 0.000 1.009 9 V HN 0.605 nan 8.190 nan 0.000 0.426 10 R N 2.172 122.761 120.500 0.147 0.000 2.621 10 R HA 0.829 5.163 4.340 -0.010 0.000 0.284 10 R C -1.796 174.572 176.300 0.113 0.000 0.998 10 R CA -0.751 55.434 56.100 0.141 0.000 0.895 10 R CB 2.762 33.104 30.300 0.069 0.000 1.195 10 R HN 0.670 nan 8.270 nan 0.000 0.450 11 V N 3.153 123.107 119.914 0.068 0.000 2.448 11 V HA 0.490 4.604 4.120 -0.010 0.000 0.295 11 V C -0.362 175.691 176.094 -0.067 0.000 1.025 11 V CA -0.802 61.509 62.300 0.018 0.000 0.859 11 V CB 1.814 33.662 31.823 0.041 0.000 0.988 11 V HN 0.658 nan 8.190 nan 0.000 0.431 12 R N 4.788 125.246 120.500 -0.070 0.000 2.407 12 R HA 0.402 4.736 4.340 -0.010 0.000 0.298 12 R C -2.925 173.274 176.300 -0.167 0.000 1.166 12 R CA -1.720 54.319 56.100 -0.102 0.000 1.006 12 R CB 1.803 32.074 30.300 -0.049 0.000 1.145 12 R HN 0.420 nan 8.270 nan 0.000 0.538 13 P HA 0.087 nan 4.420 nan 0.000 0.271 13 P C -0.735 176.361 177.300 -0.340 0.000 1.220 13 P CA 0.174 62.951 63.100 -0.539 0.000 0.768 13 P CB 0.738 31.620 31.700 -1.363 0.000 0.848 14 L N 2.560 123.688 121.223 -0.159 0.000 2.333 14 L HA 0.708 5.042 4.340 -0.010 0.000 0.263 14 L C -0.631 176.278 176.870 0.065 0.000 1.014 14 L CA -1.236 53.600 54.840 -0.006 0.000 0.820 14 L CB 2.268 44.326 42.059 -0.002 0.000 1.352 14 L HN -0.013 nan 8.230 nan 0.000 0.421 15 V N 3.053 123.030 119.914 0.104 0.000 2.482 15 V HA 0.487 4.602 4.120 -0.010 0.000 0.295 15 V C -0.524 175.612 176.094 0.071 0.000 1.026 15 V CA -0.300 62.064 62.300 0.106 0.000 0.856 15 V CB 2.001 33.900 31.823 0.126 0.000 1.001 15 V HN 0.475 nan 8.190 nan 0.000 0.424 16 L N 7.336 128.598 121.223 0.065 0.000 2.356 16 L HA 0.596 4.930 4.340 -0.010 0.000 0.277 16 L C -2.429 174.429 176.870 -0.021 0.000 0.996 16 L CA -1.827 53.033 54.840 0.033 0.000 0.822 16 L CB 2.760 44.852 42.059 0.054 0.000 1.256 16 L HN 0.381 nan 8.230 nan 0.000 0.413 17 P HA 0.188 nan 4.420 nan 0.000 0.274 17 P C -0.870 176.330 177.300 -0.167 0.000 1.231 17 P CA -0.238 62.806 63.100 -0.092 0.000 0.790 17 P CB 1.232 32.898 31.700 -0.056 0.000 0.951 18 L N 2.477 123.556 121.223 -0.240 0.000 2.379 18 L HA 0.280 4.614 4.340 -0.010 0.000 0.269 18 L C 2.046 178.811 176.870 -0.175 0.000 1.084 18 L CA -0.718 53.936 54.840 -0.311 0.000 0.802 18 L CB 0.640 42.431 42.059 -0.446 0.000 1.175 18 L HN 0.370 nan 8.230 nan 0.000 0.448 19 K N 0.594 120.903 120.400 -0.152 0.000 2.032 19 K HA -0.154 4.160 4.320 -0.010 0.000 0.209 19 K C 0.217 176.772 176.600 -0.076 0.000 1.048 19 K CA 1.464 57.694 56.287 -0.095 0.000 0.927 19 K CB 0.033 32.481 32.500 -0.088 0.000 0.712 19 K HN 0.616 nan 8.250 nan 0.000 0.441 20 Q N -0.003 119.751 119.800 -0.078 0.000 2.495 20 Q HA 0.409 4.743 4.340 -0.010 0.000 0.287 20 Q C -2.905 173.056 176.000 -0.064 0.000 1.078 20 Q CA -2.410 53.362 55.803 -0.052 0.000 0.793 20 Q CB 1.796 30.521 28.738 -0.023 0.000 1.459 20 Q HN -0.195 nan 8.270 nan 0.000 0.422 21 P HA -0.056 nan 4.420 nan 0.000 0.268 21 P C -1.512 175.700 177.300 -0.148 0.000 1.204 21 P CA 0.206 63.226 63.100 -0.134 0.000 0.768 21 P CB 0.252 31.834 31.700 -0.198 0.000 0.842 22 Y N 3.575 123.749 120.300 -0.211 0.000 2.341 22 Y HA 0.202 4.746 4.550 -0.010 0.000 0.340 22 Y C 0.673 176.550 175.900 -0.039 0.000 0.997 22 Y CA -0.236 57.808 58.100 -0.093 0.000 1.149 22 Y CB 0.470 38.874 38.460 -0.094 0.000 1.171 22 Y HN 0.388 nan 8.280 nan 0.000 0.494 23 H N 7.012 125.998 119.070 -0.139 0.000 2.580 23 H HA 0.129 4.679 4.556 -0.010 0.000 0.322 23 H C -0.467 174.950 175.328 0.149 0.000 1.082 23 H CA -0.073 55.995 56.048 0.032 0.000 1.383 23 H CB 0.608 30.325 29.762 -0.077 0.000 1.450 23 H HN 0.791 nan 8.280 nan 0.000 0.505 24 W N 0.705 122.054 121.300 0.082 0.000 3.039 24 W HA 0.209 4.863 4.660 -0.009 0.000 0.354 24 W C 0.295 176.842 176.519 0.046 0.000 1.206 24 W CA -1.223 56.188 57.345 0.110 0.000 1.134 24 W CB 0.107 29.705 29.460 0.230 0.000 1.493 24 W HN 0.332 nan 8.180 nan 0.000 0.591 25 S N 0.163 115.910 115.700 0.078 0.000 2.441 25 S HA -0.205 4.259 4.470 -0.010 0.000 0.242 25 S C -0.118 173.900 174.600 -0.970 0.000 1.018 25 S CA 1.440 59.412 58.200 -0.380 0.000 0.988 25 S CB -0.616 62.401 63.200 -0.304 0.000 0.778 25 S HN 0.326 nan 8.310 nan 0.000 0.498 26 Y N 1.148 120.846 120.300 -1.004 0.000 2.749 26 Y HA 0.521 5.065 4.550 -0.010 0.000 0.343 26 Y C 0.999 176.205 175.900 -1.158 0.000 1.015 26 Y CA -0.370 57.059 58.100 -1.118 0.000 1.270 26 Y CB 0.513 38.182 38.460 -1.318 0.000 1.097 26 Y HN 0.237 nan 8.280 nan 0.000 0.571 27 G N 2.330 110.849 108.800 -0.468 0.000 2.578 27 G HA2 -0.298 3.657 3.960 -0.010 0.000 0.275 27 G HA3 -0.298 3.657 3.960 -0.010 0.000 0.275 27 G C -0.108 174.720 174.900 -0.120 0.000 1.271 27 G CA 0.089 45.058 45.100 -0.218 0.000 0.941 27 G HN 0.786 nan 8.290 nan 0.000 0.564 28 I N -2.104 118.497 120.570 0.052 0.000 2.947 28 I HA 0.870 5.034 4.170 -0.010 0.000 0.314 28 I C 0.248 176.570 176.117 0.341 0.000 1.028 28 I CA -1.182 60.193 61.300 0.126 0.000 1.077 28 I CB 2.022 39.950 38.000 -0.121 0.000 1.274 28 I HN 0.754 nan 8.210 nan 0.000 0.485 29 R N 1.920 122.574 120.500 0.257 0.000 2.439 29 R HA 0.318 4.652 4.340 -0.010 0.000 0.310 29 R C -0.145 176.158 176.300 0.006 0.000 0.955 29 R CA -0.439 55.756 56.100 0.157 0.000 0.853 29 R CB 1.461 31.770 30.300 0.015 0.000 1.171 29 R HN 0.693 nan 8.270 nan 0.000 0.449 30 E N 1.258 121.452 120.200 -0.011 0.000 2.447 30 E HA 0.066 4.410 4.350 -0.010 0.000 0.195 30 E C -0.194 176.334 176.600 -0.120 0.000 1.028 30 E CA 0.487 56.850 56.400 -0.061 0.000 0.876 30 E CB 0.719 30.403 29.700 -0.026 0.000 0.885 30 E HN 0.676 nan 8.360 nan 0.000 0.500 31 S N -0.795 114.832 115.700 -0.123 0.000 2.615 31 S HA 0.610 5.074 4.470 -0.010 0.000 0.269 31 S C -0.887 173.696 174.600 -0.028 0.000 1.161 31 S CA -0.930 57.182 58.200 -0.147 0.000 0.817 31 S CB 1.168 64.343 63.200 -0.042 0.000 1.131 31 S HN -0.116 nan 8.310 nan 0.000 0.467 32 F N 0.726 120.626 119.950 -0.083 0.000 2.507 32 F HA 0.878 5.399 4.527 -0.010 0.000 0.327 32 F C 0.557 176.337 175.800 -0.033 0.000 1.068 32 F CA -1.140 56.809 58.000 -0.085 0.000 0.965 32 F CB 1.951 40.916 39.000 -0.059 0.000 1.192 32 F HN 1.049 nan 8.300 nan 0.000 0.476 33 A N 1.813 124.734 122.820 0.168 0.000 2.371 33 A HA 0.869 5.183 4.320 -0.010 0.000 0.311 33 A C -1.232 176.376 177.584 0.040 0.000 1.068 33 A CA -0.626 51.467 52.037 0.094 0.000 0.744 33 A CB 1.530 20.582 19.000 0.087 0.000 1.239 33 A HN 0.903 nan 8.150 nan 0.000 0.435 34 V N -0.520 119.402 119.914 0.014 0.000 3.114 34 V HA 0.720 4.835 4.120 -0.010 0.000 0.308 34 V C -1.290 174.773 176.094 -0.053 0.000 1.168 34 V CA -1.217 61.072 62.300 -0.018 0.000 1.015 34 V CB 2.318 34.133 31.823 -0.013 0.000 1.050 34 V HN 0.683 nan 8.190 nan 0.000 0.433 35 N N 2.726 121.394 118.700 -0.054 0.000 2.518 35 N HA 0.582 5.316 4.740 -0.010 0.000 0.254 35 N C -0.640 174.848 175.510 -0.037 0.000 0.979 35 N CA -0.282 52.723 53.050 -0.076 0.000 0.930 35 N CB 1.667 40.112 38.487 -0.071 0.000 1.152 35 N HN 0.761 nan 8.380 nan 0.000 0.505 36 L N 1.671 122.871 121.223 -0.038 0.000 2.439 36 L HA 0.383 4.717 4.340 -0.010 0.000 0.269 36 L C 0.234 177.115 176.870 0.018 0.000 1.179 36 L CA -0.460 54.377 54.840 -0.005 0.000 0.828 36 L CB 0.532 42.588 42.059 -0.006 0.000 1.106 36 L HN 0.382 nan 8.230 nan 0.000 0.467 37 I N 1.819 122.418 120.570 0.048 0.000 2.439 37 I HA 0.282 4.446 4.170 -0.010 0.000 0.285 37 I C -0.684 175.479 176.117 0.077 0.000 1.021 37 I CA -0.095 61.246 61.300 0.068 0.000 1.091 37 I CB 1.576 39.623 38.000 0.078 0.000 1.242 37 I HN 0.536 nan 8.210 nan 0.000 0.439 38 E N 7.903 128.147 120.200 0.072 0.000 2.166 38 E HA 0.555 4.899 4.350 -0.010 0.000 0.275 38 E C -1.018 175.616 176.600 0.057 0.000 0.941 38 E CA -0.625 55.814 56.400 0.066 0.000 0.784 38 E CB 2.351 32.085 29.700 0.057 0.000 1.115 38 E HN 0.506 nan 8.360 nan 0.000 0.399 39 I N 2.365 122.959 120.570 0.040 0.000 2.411 39 I HA 0.202 4.366 4.170 -0.010 0.000 0.284 39 I C -0.227 175.891 176.117 0.002 0.000 1.012 39 I CA -0.470 60.843 61.300 0.021 0.000 1.119 39 I CB 1.550 39.557 38.000 0.011 0.000 1.261 39 I HN 0.476 nan 8.210 nan 0.000 0.448 40 E N 5.196 125.397 120.200 0.002 0.000 2.175 40 E HA 0.681 5.025 4.350 -0.010 0.000 0.278 40 E C -0.735 175.852 176.600 -0.021 0.000 0.969 40 E CA -0.578 55.817 56.400 -0.008 0.000 0.796 40 E CB 1.735 31.436 29.700 0.002 0.000 1.104 40 E HN 0.718 nan 8.360 nan 0.000 0.395 41 A N 3.150 125.951 122.820 -0.031 0.000 2.279 41 A HA 0.167 4.481 4.320 -0.010 0.000 0.303 41 A C 0.389 177.957 177.584 -0.026 0.000 1.108 41 A CA -0.335 51.679 52.037 -0.037 0.000 0.830 41 A CB 0.522 19.492 19.000 -0.050 0.000 1.106 41 A HN 0.852 nan 8.150 nan 0.000 0.493 42 D N 0.025 120.410 120.400 -0.025 0.000 2.403 42 D HA -0.143 4.491 4.640 -0.010 0.000 0.227 42 D C 0.491 176.781 176.300 -0.016 0.000 0.995 42 D CA 1.159 55.147 54.000 -0.020 0.000 0.928 42 D CB 0.009 40.797 40.800 -0.020 0.000 0.887 42 D HN 0.571 nan 8.370 nan 0.000 0.529 43 D N -1.322 119.068 120.400 -0.017 0.000 2.369 43 D HA 0.158 4.792 4.640 -0.010 0.000 0.211 43 D C 1.625 177.916 176.300 -0.014 0.000 1.077 43 D CA 0.405 54.396 54.000 -0.014 0.000 0.842 43 D CB 0.042 40.834 40.800 -0.013 0.000 0.947 43 D HN 0.292 nan 8.370 nan 0.000 0.509 44 G N 0.120 108.911 108.800 -0.015 0.000 2.234 44 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.235 44 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.235 44 G C 0.490 175.380 174.900 -0.016 0.000 0.997 44 G CA 0.220 45.313 45.100 -0.013 0.000 0.623 44 G HN 0.436 nan 8.290 nan 0.000 0.514 45 T N 1.136 115.676 114.554 -0.023 0.000 2.930 45 T HA 0.471 4.815 4.350 -0.010 0.000 0.306 45 T C 0.173 174.855 174.700 -0.031 0.000 1.045 45 T CA 0.501 62.583 62.100 -0.031 0.000 1.134 45 T CB 2.223 71.067 68.868 -0.041 0.000 0.961 45 T HN 0.709 nan 8.240 nan 0.000 0.545 46 V N 2.242 122.138 119.914 -0.029 0.000 2.531 46 V HA 0.661 4.775 4.120 -0.010 0.000 0.301 46 V C 0.598 176.678 176.094 -0.023 0.000 1.034 46 V CA -1.034 61.256 62.300 -0.017 0.000 0.865 46 V CB 1.955 33.780 31.823 0.003 0.000 0.995 46 V HN 1.046 nan 8.190 nan 0.000 0.424 47 G N 4.906 113.697 108.800 -0.015 0.000 2.367 47 G HA2 0.704 4.658 3.960 -0.010 0.000 0.314 47 G HA3 0.704 4.658 3.960 -0.010 0.000 0.314 47 G C -0.873 174.060 174.900 0.055 0.000 1.130 47 G CA -0.385 44.711 45.100 -0.007 0.000 0.864 47 G HN 0.427 nan 8.290 nan 0.000 0.486 48 I N 1.171 121.809 120.570 0.113 0.000 2.545 48 I HA 0.700 4.864 4.170 -0.010 0.000 0.292 48 I C 0.540 176.827 176.117 0.284 0.000 1.040 48 I CA -0.612 60.820 61.300 0.219 0.000 1.068 48 I CB 1.230 39.443 38.000 0.356 0.000 1.251 48 I HN 0.672 nan 8.210 nan 0.000 0.424 49 G N 4.642 113.554 108.800 0.187 0.000 2.788 49 G HA2 0.800 4.754 3.960 -0.010 0.000 0.293 49 G HA3 0.800 4.754 3.960 -0.010 0.000 0.293 49 G C -1.581 173.370 174.900 0.085 0.000 1.392 49 G CA -0.506 44.688 45.100 0.157 0.000 0.810 49 G HN 0.682 nan 8.290 nan 0.000 0.508 50 E N -2.048 118.187 120.200 0.058 0.000 2.392 50 E HA 0.613 4.957 4.350 -0.010 0.000 0.279 50 E C -1.588 175.022 176.600 0.017 0.000 0.964 50 E CA -0.879 55.534 56.400 0.021 0.000 0.777 50 E CB 1.696 31.388 29.700 -0.012 0.000 1.249 50 E HN 0.512 nan 8.360 nan 0.000 0.449 51 C N 1.263 120.565 119.300 0.003 0.000 2.614 51 C HA 0.691 5.145 4.460 -0.010 0.000 0.320 51 C C 0.291 175.271 174.990 -0.017 0.000 1.200 51 C CA -0.361 58.657 59.018 -0.000 0.000 1.700 51 C CB 1.522 29.266 27.740 0.007 0.000 2.275 51 C HN 0.855 nan 8.230 nan 0.000 0.492 52 T N -0.554 113.988 114.554 -0.020 0.000 2.828 52 T HA 0.378 4.723 4.350 -0.010 0.000 0.290 52 T C 0.775 175.473 174.700 -0.004 0.000 1.019 52 T CA -0.086 61.997 62.100 -0.028 0.000 1.031 52 T CB 0.832 69.678 68.868 -0.036 0.000 1.001 52 T HN 1.004 nan 8.240 nan 0.000 0.531 53 V N -2.468 117.448 119.914 0.003 0.000 3.645 53 V HA 0.593 4.707 4.120 -0.010 0.000 0.275 53 V C 1.189 177.304 176.094 0.036 0.000 1.356 53 V CA 0.023 62.333 62.300 0.017 0.000 1.051 53 V CB -1.121 30.712 31.823 0.017 0.000 0.828 53 V HN 1.162 nan 8.190 nan 0.000 0.441 54 A N 2.876 125.721 122.820 0.041 0.000 2.520 54 A HA 0.412 4.726 4.320 -0.010 0.000 0.235 54 A C -0.476 177.145 177.584 0.060 0.000 1.065 54 A CA 0.082 52.151 52.037 0.055 0.000 0.764 54 A CB -0.365 18.675 19.000 0.066 0.000 1.002 54 A HN 0.494 nan 8.150 nan 0.000 0.502 55 P HA 0.114 nan 4.420 nan 0.000 0.249 55 P C -0.520 176.815 177.300 0.058 0.000 1.229 55 P CA 0.830 63.967 63.100 0.062 0.000 0.788 55 P CB 0.102 31.838 31.700 0.060 0.000 1.072 56 D N -0.773 119.661 120.400 0.057 0.000 2.738 56 D HA 0.046 4.680 4.640 -0.010 0.000 0.218 56 D C 0.879 177.220 176.300 0.069 0.000 1.345 56 D CA -0.430 53.608 54.000 0.064 0.000 0.943 56 D CB 1.187 42.022 40.800 0.057 0.000 1.514 56 D HN -0.285 nan 8.370 nan 0.000 0.585 57 Q N 1.699 121.552 119.800 0.089 0.000 2.061 57 Q HA -0.171 4.163 4.340 -0.010 0.000 0.204 57 Q C 0.988 177.039 176.000 0.086 0.000 0.984 57 Q CA 2.301 58.155 55.803 0.084 0.000 0.846 57 Q CB 0.150 28.971 28.738 0.138 0.000 0.902 57 Q HN 0.606 nan 8.270 nan 0.000 0.421 58 T N -0.406 114.244 114.554 0.160 0.000 2.746 58 T HA -0.114 4.230 4.350 -0.010 0.000 0.267 58 T C 1.602 176.349 174.700 0.079 0.000 1.039 58 T CA 1.202 63.398 62.100 0.160 0.000 1.142 58 T CB -0.680 68.290 68.868 0.169 0.000 0.866 58 T HN 0.599 nan 8.240 nan 0.000 0.444 59 G N 1.574 110.412 108.800 0.064 0.000 2.402 59 G HA2 -0.213 3.742 3.960 -0.010 0.000 0.216 59 G HA3 -0.213 3.742 3.960 -0.010 0.000 0.216 59 G C 1.860 176.781 174.900 0.036 0.000 1.162 59 G CA 1.585 46.712 45.100 0.044 0.000 0.777 59 G HN 0.611 nan 8.290 nan 0.000 0.539 60 T N -1.018 113.558 114.554 0.036 0.000 2.951 60 T HA 0.299 4.643 4.350 -0.010 0.000 0.268 60 T C 2.497 177.208 174.700 0.018 0.000 1.073 60 T CA 1.453 63.570 62.100 0.028 0.000 1.134 60 T CB -0.144 68.741 68.868 0.028 0.000 0.884 60 T HN 0.293 nan 8.240 nan 0.000 0.479 61 A N 1.693 124.516 122.820 0.005 0.000 1.930 61 A HA 0.447 4.761 4.320 -0.010 0.000 0.217 61 A C 2.776 180.380 177.584 0.032 0.000 1.175 61 A CA 1.485 53.513 52.037 -0.015 0.000 0.627 61 A CB -1.269 17.679 19.000 -0.086 0.000 0.815 61 A HN 0.708 nan 8.150 nan 0.000 0.443 62 A N -0.124 122.720 122.820 0.040 0.000 1.930 62 A HA -0.020 4.294 4.320 -0.010 0.000 0.217 62 A C 2.082 179.717 177.584 0.084 0.000 1.175 62 A CA 1.417 53.496 52.037 0.070 0.000 0.627 62 A CB -0.513 18.515 19.000 0.048 0.000 0.815 62 A HN 0.493 nan 8.150 nan 0.000 0.443 63 I N -0.830 119.767 120.570 0.045 0.000 2.286 63 I HA -0.174 3.991 4.170 -0.010 0.000 0.245 63 I C 2.398 178.532 176.117 0.027 0.000 1.104 63 I CA 0.985 62.295 61.300 0.018 0.000 1.397 63 I CB -0.240 37.764 38.000 0.005 0.000 1.072 63 I HN 0.411 nan 8.210 nan 0.000 0.417 64 L N 0.320 121.567 121.223 0.040 0.000 2.042 64 L HA -0.273 4.061 4.340 -0.010 0.000 0.210 64 L C 2.480 179.407 176.870 0.096 0.000 1.076 64 L CA 1.992 56.856 54.840 0.042 0.000 0.749 64 L CB -1.009 41.074 42.059 0.041 0.000 0.893 64 L HN 0.204 nan 8.230 nan 0.000 0.432 65 Y N 0.667 120.961 120.300 -0.011 0.000 2.114 65 Y HA -0.247 4.297 4.550 -0.010 0.000 0.284 65 Y C 2.962 178.860 175.900 -0.003 0.000 1.143 65 Y CA 2.296 60.392 58.100 -0.006 0.000 1.135 65 Y CB -0.420 38.031 38.460 -0.015 0.000 0.980 65 Y HN 0.270 nan 8.280 nan 0.000 0.499 66 R N 0.066 120.558 120.500 -0.014 0.000 2.091 66 R HA -0.178 4.156 4.340 -0.010 0.000 0.238 66 R C 2.145 178.418 176.300 -0.045 0.000 1.136 66 R CA 2.023 58.062 56.100 -0.102 0.000 0.959 66 R CB -0.487 29.804 30.300 -0.015 0.000 0.856 66 R HN 0.468 nan 8.270 nan 0.000 0.437 67 L N -0.119 121.138 121.223 0.057 0.000 2.072 67 L HA -0.049 4.285 4.340 -0.010 0.000 0.205 67 L C 2.712 179.706 176.870 0.208 0.000 1.079 67 L CA 1.158 56.126 54.840 0.213 0.000 0.752 67 L CB -0.611 41.497 42.059 0.082 0.000 0.906 67 L HN 0.318 nan 8.230 nan 0.000 0.436 68 A N 0.109 122.966 122.820 0.061 0.000 1.969 68 A HA -0.181 4.134 4.320 -0.010 0.000 0.218 68 A C 2.276 179.832 177.584 -0.046 0.000 1.169 68 A CA 1.308 53.370 52.037 0.041 0.000 0.635 68 A CB -0.315 18.702 19.000 0.029 0.000 0.810 68 A HN 0.299 nan 8.150 nan 0.000 0.445 69 K N -0.831 119.431 120.400 -0.231 0.000 2.209 69 K HA -0.151 4.163 4.320 -0.010 0.000 0.204 69 K C 1.632 178.127 176.600 -0.174 0.000 1.048 69 K CA 1.175 57.280 56.287 -0.304 0.000 0.940 69 K CB -0.317 31.883 32.500 -0.499 0.000 0.729 69 K HN 0.614 nan 8.250 nan 0.000 0.451 70 H N 0.735 119.801 119.070 -0.007 0.000 2.489 70 H HA -0.062 4.488 4.556 -0.010 0.000 0.293 70 H C 2.031 177.460 175.328 0.169 0.000 1.066 70 H CA 0.960 57.053 56.048 0.075 0.000 1.305 70 H CB 0.022 29.839 29.762 0.093 0.000 1.386 70 H HN 0.179 nan 8.280 nan 0.000 0.551 71 L N 0.489 121.847 121.223 0.225 0.000 2.156 71 L HA -0.047 4.287 4.340 -0.010 0.000 0.208 71 L C 0.871 177.835 176.870 0.157 0.000 1.095 71 L CA 0.092 55.067 54.840 0.225 0.000 0.770 71 L CB -0.179 41.952 42.059 0.119 0.000 0.914 71 L HN -0.096 nan 8.230 nan 0.000 0.439 72 V N 1.438 121.372 119.914 0.034 0.000 2.584 72 V HA 0.086 4.200 4.120 -0.010 0.000 0.303 72 V C 1.366 177.346 176.094 -0.191 0.000 1.035 72 V CA 1.346 63.611 62.300 -0.058 0.000 1.172 72 V CB 0.042 31.822 31.823 -0.071 0.000 0.896 72 V HN 0.673 nan 8.190 nan 0.000 0.486 73 G N 3.207 111.886 108.800 -0.202 0.000 2.194 73 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.236 73 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.236 73 G C 0.130 174.791 174.900 -0.397 0.000 0.987 73 G CA 0.096 45.008 45.100 -0.314 0.000 0.635 73 G HN 0.750 nan 8.290 nan 0.000 0.520 74 H N 0.045 119.110 119.070 -0.010 0.000 2.630 74 H HA 0.715 5.265 4.556 -0.010 0.000 0.343 74 H C 0.154 175.464 175.328 -0.030 0.000 1.232 74 H CA 0.108 56.149 56.048 -0.012 0.000 1.294 74 H CB 1.387 31.147 29.762 -0.003 0.000 1.746 74 H HN 0.185 nan 8.280 nan 0.000 0.593 75 S N 0.668 116.438 115.700 0.118 0.000 2.537 75 S HA 0.142 4.606 4.470 -0.010 0.000 0.275 75 S C -1.687 172.870 174.600 -0.071 0.000 1.272 75 S CA -1.343 56.870 58.200 0.023 0.000 1.050 75 S CB 0.663 63.901 63.200 0.063 0.000 0.961 75 S HN 0.329 nan 8.310 nan 0.000 0.496 76 P HA -0.053 nan 4.420 nan 0.000 0.222 76 P C 0.624 177.657 177.300 -0.446 0.000 1.147 76 P CA 0.973 63.866 63.100 -0.345 0.000 0.790 76 P CB 0.023 31.454 31.700 -0.448 0.000 0.780 77 H N -1.240 117.724 119.070 -0.177 0.000 2.556 77 H HA 0.078 4.628 4.556 -0.010 0.000 0.268 77 H C 0.125 175.347 175.328 -0.176 0.000 0.996 77 H CA 0.808 56.733 56.048 -0.204 0.000 1.157 77 H CB -0.183 29.505 29.762 -0.123 0.000 1.355 77 H HN 0.189 nan 8.280 nan 0.000 0.597 78 D N 0.380 120.737 120.400 -0.072 0.000 2.643 78 D HA 0.009 4.643 4.640 -0.010 0.000 0.244 78 D C 1.800 178.039 176.300 -0.103 0.000 1.257 78 D CA -0.094 53.869 54.000 -0.062 0.000 0.831 78 D CB 0.528 41.307 40.800 -0.034 0.000 1.043 78 D HN 0.057 nan 8.370 nan 0.000 0.488 79 V N 1.143 120.951 119.914 -0.177 0.000 2.252 79 V HA -0.346 3.769 4.120 -0.010 0.000 0.249 79 V C 2.137 178.182 176.094 -0.082 0.000 1.056 79 V CA 2.673 64.874 62.300 -0.165 0.000 1.022 79 V CB -0.236 31.397 31.823 -0.316 0.000 0.641 79 V HN 0.282 nan 8.190 nan 0.000 0.445 80 A N 1.248 124.048 122.820 -0.034 0.000 1.851 80 A HA -0.111 4.203 4.320 -0.010 0.000 0.216 80 A C 0.829 178.384 177.584 -0.050 0.000 1.195 80 A CA 2.184 54.215 52.037 -0.009 0.000 0.622 80 A CB -2.203 16.823 19.000 0.043 0.000 0.831 80 A HN 0.661 nan 8.150 nan 0.000 0.444 81 P HA -0.098 nan 4.420 nan 0.000 0.220 81 P C 1.583 178.840 177.300 -0.072 0.000 1.148 81 P CA 0.884 63.956 63.100 -0.047 0.000 0.803 81 P CB -0.156 31.521 31.700 -0.038 0.000 0.782 82 L N -0.759 120.408 121.223 -0.092 0.000 2.027 82 L HA -0.123 4.212 4.340 -0.010 0.000 0.206 82 L C 2.833 179.651 176.870 -0.087 0.000 1.074 82 L CA 1.322 56.100 54.840 -0.104 0.000 0.745 82 L CB -0.700 41.303 42.059 -0.094 0.000 0.898 82 L HN -0.143 nan 8.230 nan 0.000 0.433 83 I N -0.309 120.173 120.570 -0.148 0.000 2.252 83 I HA -0.272 3.893 4.170 -0.010 0.000 0.245 83 I C 2.787 178.702 176.117 -0.337 0.000 1.102 83 I CA 1.073 62.151 61.300 -0.370 0.000 1.385 83 I CB -0.434 37.232 38.000 -0.556 0.000 1.064 83 I HN 0.206 nan 8.210 nan 0.000 0.414 84 A N 0.800 123.521 122.820 -0.165 0.000 1.908 84 A HA -0.264 4.050 4.320 -0.010 0.000 0.218 84 A C 2.440 180.078 177.584 0.091 0.000 1.181 84 A CA 1.898 53.926 52.037 -0.015 0.000 0.627 84 A CB -0.645 18.354 19.000 -0.001 0.000 0.818 84 A HN 0.368 nan 8.150 nan 0.000 0.445 85 R N -0.342 120.180 120.500 0.037 0.000 2.066 85 R HA -0.024 4.310 4.340 -0.010 0.000 0.232 85 R C 1.951 178.291 176.300 0.067 0.000 1.131 85 R CA 1.582 57.713 56.100 0.052 0.000 0.955 85 R CB -0.377 29.909 30.300 -0.024 0.000 0.851 85 R HN 0.533 nan 8.270 nan 0.000 0.432 86 I N 0.456 121.065 120.570 0.065 0.000 2.286 86 I HA -0.273 3.891 4.170 -0.010 0.000 0.248 86 I C 2.163 178.532 176.117 0.419 0.000 1.115 86 I CA 0.998 62.368 61.300 0.117 0.000 1.392 86 I CB -0.344 37.818 38.000 0.270 0.000 1.065 86 I HN 0.200 nan 8.210 nan 0.000 0.418 87 F N 1.229 121.382 119.950 0.338 0.000 2.102 87 F HA -0.259 4.262 4.527 -0.009 0.000 0.298 87 F C 2.612 178.657 175.800 0.409 0.000 1.105 87 F CA 2.003 60.291 58.000 0.480 0.000 1.239 87 F CB -0.874 38.239 39.000 0.188 0.000 0.991 87 F HN 0.112 nan 8.300 nan 0.000 0.474 88 H N -0.875 118.214 119.070 0.032 0.000 2.389 88 H HA -0.170 4.380 4.556 -0.010 0.000 0.299 88 H C 2.385 177.691 175.328 -0.037 0.000 1.081 88 H CA 1.400 57.378 56.048 -0.117 0.000 1.345 88 H CB 0.000 29.730 29.762 -0.054 0.000 1.393 88 H HN 0.457 nan 8.280 nan 0.000 0.520 89 Q N 0.024 119.844 119.800 0.034 0.000 2.020 89 Q HA -0.111 4.223 4.340 -0.010 0.000 0.198 89 Q C 1.872 177.941 176.000 0.114 0.000 0.974 89 Q CA 1.226 57.003 55.803 -0.044 0.000 0.829 89 Q CB 0.353 29.031 28.738 -0.099 0.000 0.894 89 Q HN 0.510 nan 8.270 nan 0.000 0.433 90 E N -1.001 119.268 120.200 0.116 0.000 2.371 90 E HA -0.069 4.275 4.350 -0.010 0.000 0.194 90 E C 0.942 177.459 176.600 -0.137 0.000 1.012 90 E CA 0.672 57.064 56.400 -0.014 0.000 0.860 90 E CB 0.319 29.940 29.700 -0.131 0.000 0.811 90 E HN 0.457 nan 8.360 nan 0.000 0.502 91 Y N -0.233 120.137 120.300 0.118 0.000 2.808 91 Y HA 0.144 4.688 4.550 -0.010 0.000 0.244 91 Y C 2.281 178.182 175.900 0.001 0.000 1.033 91 Y CA -0.084 58.046 58.100 0.049 0.000 1.415 91 Y CB -0.342 38.132 38.460 0.024 0.000 1.420 91 Y HN -0.188 nan 8.280 nan 0.000 0.484 92 L N -0.174 121.048 121.223 -0.002 0.000 2.079 92 L HA -0.142 4.192 4.340 -0.010 0.000 0.210 92 L C 2.371 179.280 176.870 0.064 0.000 1.081 92 L CA 1.558 56.370 54.840 -0.047 0.000 0.752 92 L CB -1.093 40.848 42.059 -0.196 0.000 0.896 92 L HN 0.433 nan 8.230 nan 0.000 0.433 93 G N -1.410 107.437 108.800 0.077 0.000 2.559 93 G HA2 -0.199 3.756 3.960 -0.010 0.000 0.216 93 G HA3 -0.199 3.756 3.960 -0.010 0.000 0.216 93 G C 0.879 175.634 174.900 -0.241 0.000 1.126 93 G CA 0.375 45.414 45.100 -0.101 0.000 0.778 93 G HN 0.491 nan 8.290 nan 0.000 0.543 94 H N -1.399 117.666 119.070 -0.008 0.000 2.652 94 H HA 0.369 4.920 4.556 -0.010 0.000 0.274 94 H C 1.882 177.212 175.328 0.003 0.000 1.021 94 H CA 0.126 56.167 56.048 -0.010 0.000 1.187 94 H CB 0.756 30.505 29.762 -0.023 0.000 1.505 94 H HN 0.284 nan 8.280 nan 0.000 0.530 95 G N 0.502 109.357 108.800 0.090 0.000 2.159 95 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.256 95 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.256 95 G C 0.554 175.500 174.900 0.076 0.000 0.977 95 G CA 0.141 45.276 45.100 0.059 0.000 0.652 95 G HN 0.624 nan 8.290 nan 0.000 0.531 96 A N 0.617 123.510 122.820 0.122 0.000 3.015 96 A HA 0.559 4.873 4.320 -0.010 0.000 0.293 96 A C 0.665 178.348 177.584 0.164 0.000 1.572 96 A CA -0.289 51.840 52.037 0.153 0.000 1.274 96 A CB -0.377 18.748 19.000 0.208 0.000 1.156 96 A HN 0.426 nan 8.150 nan 0.000 0.562 97 N N 2.685 121.441 118.700 0.092 0.000 3.254 97 N HA 0.179 4.913 4.740 -0.010 0.000 0.308 97 N C 0.129 175.715 175.510 0.127 0.000 1.281 97 N CA 0.108 53.206 53.050 0.080 0.000 1.212 97 N CB 0.024 38.529 38.487 0.029 0.000 1.478 97 N HN 0.808 nan 8.380 nan 0.000 0.548 101 A N 1.604 124.437 122.820 0.022 0.000 1.902 101 A HA 0.035 4.349 4.320 -0.010 0.000 0.217 101 A C 2.204 179.777 177.584 -0.018 0.000 1.181 101 A CA 2.044 54.104 52.037 0.038 0.000 0.623 101 A CB -0.550 18.498 19.000 0.080 0.000 0.818 101 A HN 0.383 nan 8.150 nan 0.000 0.443 102 A N 0.319 123.039 122.820 -0.168 0.000 1.902 102 A HA -0.210 4.104 4.320 -0.010 0.000 0.217 102 A C 1.899 179.409 177.584 -0.122 0.000 1.181 102 A CA 1.871 53.687 52.037 -0.368 0.000 0.623 102 A CB -0.679 17.924 19.000 -0.662 0.000 0.818 102 A HN 0.534 nan 8.150 nan 0.000 0.443 103 N N -0.277 118.403 118.700 -0.033 0.000 2.149 103 N HA -0.204 4.530 4.740 -0.010 0.000 0.188 103 N C 1.826 177.384 175.510 0.079 0.000 1.019 103 N CA 1.521 54.613 53.050 0.069 0.000 0.857 103 N CB -0.516 38.014 38.487 0.071 0.000 0.997 103 N HN 0.753 nan 8.380 nan 0.000 0.426 104 Q N 0.015 119.852 119.800 0.062 0.000 2.096 104 Q HA -0.130 4.204 4.340 -0.010 0.000 0.204 104 Q C 1.511 177.525 176.000 0.023 0.000 0.982 104 Q CA 1.139 56.978 55.803 0.059 0.000 0.850 104 Q CB 0.119 28.900 28.738 0.071 0.000 0.901 104 Q HN 0.256 nan 8.270 nan 0.000 0.422 105 I N -0.321 120.226 120.570 -0.038 0.000 2.235 105 I HA -0.159 4.005 4.170 -0.010 0.000 0.241 105 I C 1.969 178.051 176.117 -0.059 0.000 1.085 105 I CA 0.977 62.219 61.300 -0.095 0.000 1.378 105 I CB -1.437 36.433 38.000 -0.217 0.000 1.076 105 I HN 0.160 nan 8.210 nan 0.000 0.415 106 F N 1.511 121.487 119.950 0.044 0.000 2.333 106 F HA -0.149 4.372 4.527 -0.010 0.000 0.300 106 F C 2.941 178.765 175.800 0.041 0.000 1.083 106 F CA 1.191 59.212 58.000 0.035 0.000 1.395 106 F CB -1.125 37.864 39.000 -0.018 0.000 1.056 106 F HN 0.036 nan 8.300 nan 0.000 0.529 107 S N 0.034 115.848 115.700 0.189 0.000 2.359 107 S HA -0.160 4.305 4.470 -0.010 0.000 0.224 107 S C 2.515 177.193 174.600 0.130 0.000 1.035 107 S CA 1.636 59.914 58.200 0.129 0.000 1.018 107 S CB -0.857 62.385 63.200 0.071 0.000 0.876 107 S HN 0.425 nan 8.310 nan 0.000 0.448 108 G N 0.995 109.861 108.800 0.111 0.000 2.403 108 G HA2 -0.035 3.919 3.960 -0.010 0.000 0.216 108 G HA3 -0.035 3.919 3.960 -0.010 0.000 0.216 108 G C 1.429 176.409 174.900 0.134 0.000 1.154 108 G CA 0.719 45.883 45.100 0.106 0.000 0.784 108 G HN 0.558 nan 8.290 nan 0.000 0.538 109 I N 0.734 121.400 120.570 0.160 0.000 2.142 109 I HA -0.067 4.097 4.170 -0.010 0.000 0.240 109 I C 1.661 177.878 176.117 0.167 0.000 1.078 109 I CA 0.664 62.068 61.300 0.173 0.000 1.343 109 I CB -0.292 37.862 38.000 0.257 0.000 1.046 109 I HN 0.166 nan 8.210 nan 0.000 0.405 115 D N 1.185 121.655 120.400 0.118 0.000 2.097 115 D HA -0.158 4.476 4.640 -0.010 0.000 0.195 115 D C 2.025 178.288 176.300 -0.062 0.000 0.989 115 D CA 1.787 55.782 54.000 -0.009 0.000 0.827 115 D CB -0.026 40.758 40.800 -0.027 0.000 0.966 115 D HN -0.002 nan 8.370 nan 0.000 0.456 116 L N 0.662 121.843 121.223 -0.070 0.000 2.017 116 L HA -0.148 4.186 4.340 -0.010 0.000 0.208 116 L C 2.184 178.976 176.870 -0.131 0.000 1.073 116 L CA 1.809 56.584 54.840 -0.107 0.000 0.745 116 L CB -0.926 41.056 42.059 -0.129 0.000 0.894 116 L HN 0.137 nan 8.230 nan 0.000 0.432 117 Q N -0.744 118.956 119.800 -0.166 0.000 2.096 117 Q HA -0.162 4.172 4.340 -0.010 0.000 0.204 117 Q C 2.073 178.065 176.000 -0.013 0.000 0.982 117 Q CA 1.479 57.196 55.803 -0.143 0.000 0.850 117 Q CB -0.596 28.036 28.738 -0.176 0.000 0.901 117 Q HN 0.715 nan 8.270 nan 0.000 0.422 118 G N 1.134 109.934 108.800 -0.001 0.000 2.422 118 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.218 118 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.218 118 G C 1.300 176.171 174.900 -0.047 0.000 1.146 118 G CA 0.662 45.750 45.100 -0.019 0.000 0.769 118 G HN 0.205 nan 8.290 nan 0.000 0.547 119 K N -0.228 120.132 120.400 -0.067 0.000 2.097 119 K HA 0.146 4.460 4.320 -0.010 0.000 0.205 119 K C 2.451 179.025 176.600 -0.043 0.000 1.050 119 K CA 0.514 56.760 56.287 -0.069 0.000 0.938 119 K CB -0.216 32.232 32.500 -0.086 0.000 0.718 119 K HN 0.248 nan 8.250 nan 0.000 0.442 120 L N 0.115 121.317 121.223 -0.034 0.000 2.141 120 L HA -0.131 4.203 4.340 -0.010 0.000 0.209 120 L C 2.313 179.191 176.870 0.013 0.000 1.094 120 L CA 1.033 55.868 54.840 -0.009 0.000 0.763 120 L CB -0.309 41.749 42.059 -0.001 0.000 0.908 120 L HN 0.187 nan 8.230 nan 0.000 0.437 121 A N -0.791 122.040 122.820 0.019 0.000 2.195 121 A HA 0.304 4.619 4.320 -0.010 0.000 0.210 121 A C 1.686 179.267 177.584 -0.005 0.000 1.165 121 A CA 0.675 52.723 52.037 0.018 0.000 0.806 121 A CB -0.186 18.834 19.000 0.034 0.000 0.847 121 A HN 0.466 nan 8.150 nan 0.000 0.482 122 G N -0.978 107.811 108.800 -0.018 0.000 2.160 122 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.244 122 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.244 122 G C -0.150 174.731 174.900 -0.032 0.000 1.022 122 G CA 0.550 45.634 45.100 -0.026 0.000 0.741 122 G HN 0.503 nan 8.290 nan 0.000 0.508 123 L N 0.432 121.629 121.223 -0.044 0.000 2.370 123 L HA 0.618 4.952 4.340 -0.010 0.000 0.266 123 L C -1.981 174.820 176.870 -0.114 0.000 1.002 123 L CA -2.703 52.096 54.840 -0.069 0.000 0.818 123 L CB 2.695 44.717 42.059 -0.062 0.000 1.325 123 L HN -0.099 nan 8.230 nan 0.000 0.418 124 P HA 0.057 nan 4.420 nan 0.000 0.274 124 P C 0.825 177.909 177.300 -0.359 0.000 1.231 124 P CA -0.307 62.646 63.100 -0.245 0.000 0.790 124 P CB 1.501 33.122 31.700 -0.132 0.000 0.951 125 V N 2.259 121.885 119.914 -0.479 0.000 2.380 125 V HA -0.284 3.830 4.120 -0.010 0.000 0.251 125 V C 2.493 178.511 176.094 -0.127 0.000 1.063 125 V CA 2.752 64.897 62.300 -0.258 0.000 1.055 125 V CB -2.095 29.576 31.823 -0.253 0.000 0.657 125 V HN 0.761 nan 8.190 nan 0.000 0.455 126 H N -0.164 118.926 119.070 0.034 0.000 2.489 126 H HA -0.119 4.431 4.556 -0.010 0.000 0.293 126 H C 1.891 177.234 175.328 0.025 0.000 1.066 126 H CA 1.473 57.569 56.048 0.080 0.000 1.305 126 H CB -0.442 29.425 29.762 0.176 0.000 1.386 126 H HN 0.460 nan 8.280 nan 0.000 0.551 127 Q N 0.143 119.760 119.800 -0.305 0.000 2.403 127 Q HA 0.187 4.521 4.340 -0.010 0.000 0.203 127 Q C 1.061 177.027 176.000 -0.057 0.000 0.932 127 Q CA 0.057 55.772 55.803 -0.147 0.000 0.945 127 Q CB 0.445 29.056 28.738 -0.213 0.000 1.045 127 Q HN 0.583 nan 8.270 nan 0.000 0.511 128 L N -0.514 120.690 121.223 -0.032 0.000 2.616 128 L HA 0.140 4.474 4.340 -0.010 0.000 0.229 128 L C 1.099 177.984 176.870 0.025 0.000 1.110 128 L CA 0.274 55.147 54.840 0.056 0.000 0.884 128 L CB 0.470 42.634 42.059 0.175 0.000 1.115 128 L HN 0.186 nan 8.230 nan 0.000 0.481 129 L N -0.737 120.467 121.223 -0.032 0.000 2.910 129 L HA 0.412 4.747 4.340 -0.010 0.000 0.252 129 L C 1.181 178.048 176.870 -0.005 0.000 1.195 129 L CA 0.389 55.189 54.840 -0.067 0.000 1.003 129 L CB 0.519 42.497 42.059 -0.135 0.000 1.328 129 L HN 0.304 nan 8.230 nan 0.000 0.540 130 G N -0.609 108.198 108.800 0.011 0.000 2.231 130 G HA2 -0.003 3.951 3.960 -0.010 0.000 0.206 130 G HA3 -0.003 3.951 3.960 -0.010 0.000 0.206 130 G C 0.520 175.408 174.900 -0.019 0.000 0.996 130 G CA -0.249 44.859 45.100 0.013 0.000 0.645 130 G HN 0.834 nan 8.290 nan 0.000 0.498 131 G N -0.904 107.902 108.800 0.010 0.000 2.587 131 G HA2 0.515 4.469 3.960 -0.010 0.000 0.686 131 G HA3 0.515 4.469 3.960 -0.010 0.000 0.686 131 G C 0.004 174.865 174.900 -0.064 0.000 1.236 131 G CA 0.796 45.899 45.100 0.004 0.000 0.820 131 G HN 2.109 nan 8.290 nan 0.000 0.645 132 A N 0.676 123.480 122.820 -0.026 0.000 2.409 132 A HA 0.637 4.951 4.320 -0.010 0.000 0.262 132 A C 0.841 178.269 177.584 -0.259 0.000 1.113 132 A CA -0.004 51.930 52.037 -0.171 0.000 0.790 132 A CB 0.158 18.980 19.000 -0.298 0.000 1.046 132 A HN 0.883 nan 8.150 nan 0.000 0.496 133 H N 2.059 121.073 119.070 -0.094 0.000 2.526 133 H HA 0.110 4.660 4.556 -0.010 0.000 0.274 133 H C 0.308 175.582 175.328 -0.089 0.000 0.999 133 H CA 0.786 56.789 56.048 -0.076 0.000 1.157 133 H CB 0.162 29.882 29.762 -0.070 0.000 1.407 133 H HN 0.779 nan 8.280 nan 0.000 0.568 134 R N -0.058 120.412 120.500 -0.051 0.000 2.664 134 R HA 0.186 4.520 4.340 -0.010 0.000 0.266 134 R C 0.261 176.484 176.300 -0.128 0.000 1.046 134 R CA -0.842 55.210 56.100 -0.080 0.000 0.885 134 R CB 1.041 31.306 30.300 -0.059 0.000 1.254 134 R HN -0.126 nan 8.270 nan 0.000 0.465 135 K N 0.347 120.667 120.400 -0.132 0.000 2.366 135 K HA 0.214 4.529 4.320 -0.010 0.000 0.198 135 K C 0.172 176.700 176.600 -0.121 0.000 1.044 135 K CA 0.886 57.096 56.287 -0.128 0.000 0.973 135 K CB 0.418 32.840 32.500 -0.131 0.000 0.767 135 K HN 0.574 nan 8.250 nan 0.000 0.475 136 A N 0.735 123.485 122.820 -0.116 0.000 2.594 136 A HA 0.504 4.818 4.320 -0.010 0.000 0.295 136 A C -1.210 176.435 177.584 0.101 0.000 1.071 136 A CA -0.794 51.242 52.037 -0.002 0.000 0.685 136 A CB 1.894 20.920 19.000 0.042 0.000 1.285 136 A HN -0.052 nan 8.150 nan 0.000 0.405 137 V N 1.319 121.270 119.914 0.061 0.000 2.465 137 V HA 0.588 4.703 4.120 -0.010 0.000 0.279 137 V C 1.076 177.086 176.094 -0.140 0.000 1.045 137 V CA 0.206 62.421 62.300 -0.142 0.000 0.938 137 V CB 1.395 32.956 31.823 -0.436 0.000 0.986 137 V HN 1.206 nan 8.190 nan 0.000 0.467 138 G N 3.492 112.074 108.800 -0.363 0.000 2.372 138 G HA2 0.542 4.496 3.960 -0.010 0.000 0.283 138 G HA3 0.542 4.496 3.960 -0.010 0.000 0.283 138 G C -1.331 173.054 174.900 -0.860 0.000 1.177 138 G CA -0.096 44.500 45.100 -0.840 0.000 0.842 138 G HN 0.521 nan 8.290 nan 0.000 0.503 139 Y N 0.323 120.403 120.300 -0.368 0.000 2.570 139 Y HA 0.519 5.063 4.550 -0.010 0.000 0.345 139 Y C 0.684 176.553 175.900 -0.052 0.000 1.014 139 Y CA -1.185 56.804 58.100 -0.185 0.000 1.063 139 Y CB 1.799 40.228 38.460 -0.051 0.000 1.272 139 Y HN 0.678 nan 8.280 nan 0.000 0.477 140 F N -0.194 119.755 119.950 -0.002 0.000 2.291 140 F HA 0.541 5.062 4.527 -0.010 0.000 0.305 140 F C -1.183 174.643 175.800 0.044 0.000 1.171 140 F CA -1.072 56.909 58.000 -0.032 0.000 1.090 140 F CB 0.752 39.730 39.000 -0.037 0.000 1.436 140 F HN 0.441 nan 8.300 nan 0.000 0.509 141 Y N 1.840 122.037 120.300 -0.172 0.000 2.376 141 Y HA 0.310 4.854 4.550 -0.010 0.000 0.326 141 Y C -1.260 174.410 175.900 -0.383 0.000 0.970 141 Y CA -1.999 55.932 58.100 -0.281 0.000 1.248 141 Y CB 0.675 38.888 38.460 -0.411 0.000 1.117 141 Y HN 0.539 nan 8.280 nan 0.000 0.476 142 F N 7.567 126.881 119.950 -1.061 0.000 2.494 142 F HA 0.291 4.812 4.527 -0.010 0.000 0.351 142 F C -0.464 174.993 175.800 -0.571 0.000 1.205 142 F CA -0.736 56.753 58.000 -0.851 0.000 1.125 142 F CB -0.205 38.392 39.000 -0.671 0.000 1.268 142 F HN 0.421 nan 8.300 nan 0.000 0.593 143 L N 5.648 126.592 121.223 -0.464 0.000 2.485 143 L HA 0.054 4.388 4.340 -0.010 0.000 0.275 143 L C 0.225 176.780 176.870 -0.525 0.000 1.207 143 L CA 0.128 54.749 54.840 -0.365 0.000 0.855 143 L CB 0.240 42.235 42.059 -0.107 0.000 1.114 143 L HN 0.432 nan 8.230 nan 0.000 0.485 144 Q N 2.173 121.763 119.800 -0.350 0.000 2.375 144 Q HA 0.766 5.100 4.340 -0.010 0.000 0.271 144 Q C -0.259 175.627 176.000 -0.190 0.000 1.074 144 Q CA -0.519 55.099 55.803 -0.309 0.000 0.808 144 Q CB 2.494 31.092 28.738 -0.233 0.000 1.327 144 Q HN 0.820 nan 8.270 nan 0.000 0.441 145 G N 1.320 110.008 108.800 -0.187 0.000 2.312 145 G HA2 0.028 3.982 3.960 -0.010 0.000 0.347 145 G HA3 0.028 3.982 3.960 -0.010 0.000 0.347 145 G C -0.380 174.402 174.900 -0.196 0.000 1.564 145 G CA -0.525 44.482 45.100 -0.156 0.000 0.981 145 G HN 0.387 nan 8.290 nan 0.000 0.678 146 E N -0.659 119.410 120.200 -0.218 0.000 2.431 146 E HA 0.127 4.471 4.350 -0.010 0.000 0.200 146 E C 1.492 177.989 176.600 -0.172 0.000 0.995 146 E CA 1.274 57.524 56.400 -0.251 0.000 0.915 146 E CB 0.987 30.459 29.700 -0.380 0.000 0.930 146 E HN 0.860 nan 8.360 nan 0.000 0.496 147 T N -3.239 111.232 114.554 -0.139 0.000 2.942 147 T HA 0.645 4.989 4.350 -0.010 0.000 0.289 147 T C 1.204 175.844 174.700 -0.100 0.000 1.044 147 T CA -0.194 61.841 62.100 -0.108 0.000 1.023 147 T CB 2.107 70.921 68.868 -0.090 0.000 1.123 147 T HN -0.121 nan 8.240 nan 0.000 0.512 148 A N 0.240 123.006 122.820 -0.091 0.000 1.902 148 A HA -0.070 4.245 4.320 -0.010 0.000 0.217 148 A C 2.205 179.739 177.584 -0.084 0.000 1.181 148 A CA 1.939 53.920 52.037 -0.093 0.000 0.623 148 A CB -1.128 17.818 19.000 -0.089 0.000 0.818 148 A HN 1.031 nan 8.150 nan 0.000 0.443 149 E N -0.021 120.135 120.200 -0.073 0.000 2.038 149 E HA -0.248 4.096 4.350 -0.010 0.000 0.195 149 E C 1.914 178.479 176.600 -0.059 0.000 1.000 149 E CA 1.565 57.928 56.400 -0.062 0.000 0.803 149 E CB -0.169 29.499 29.700 -0.052 0.000 0.750 149 E HN 0.767 nan 8.360 nan 0.000 0.448 150 E N 0.398 120.559 120.200 -0.064 0.000 2.077 150 E HA -0.181 4.164 4.350 -0.010 0.000 0.193 150 E C 2.365 178.929 176.600 -0.059 0.000 0.989 150 E CA 1.004 57.369 56.400 -0.059 0.000 0.800 150 E CB -0.093 29.564 29.700 -0.072 0.000 0.746 150 E HN 0.318 nan 8.360 nan 0.000 0.452 151 L N 0.656 121.832 121.223 -0.078 0.000 2.046 151 L HA -0.166 4.168 4.340 -0.010 0.000 0.208 151 L C 2.591 179.426 176.870 -0.060 0.000 1.077 151 L CA 1.025 55.819 54.840 -0.078 0.000 0.747 151 L CB -0.420 41.577 42.059 -0.103 0.000 0.896 151 L HN 0.150 nan 8.230 nan 0.000 0.432 152 A N -0.087 122.688 122.820 -0.075 0.000 1.898 152 A HA -0.229 4.085 4.320 -0.010 0.000 0.216 152 A C 2.412 179.961 177.584 -0.059 0.000 1.181 152 A CA 1.636 53.622 52.037 -0.085 0.000 0.620 152 A CB -0.524 18.421 19.000 -0.091 0.000 0.819 152 A HN 0.330 nan 8.150 nan 0.000 0.442 153 R N -0.394 120.083 120.500 -0.038 0.000 2.081 153 R HA -0.190 4.144 4.340 -0.010 0.000 0.235 153 R C 1.894 178.205 176.300 0.018 0.000 1.131 153 R CA 1.911 58.001 56.100 -0.017 0.000 0.960 153 R CB -0.345 29.945 30.300 -0.017 0.000 0.856 153 R HN 0.510 nan 8.270 nan 0.000 0.436 154 D N -0.137 120.286 120.400 0.038 0.000 2.144 154 D HA -0.086 4.549 4.640 -0.010 0.000 0.200 154 D C 1.682 178.106 176.300 0.206 0.000 0.978 154 D CA 1.479 55.551 54.000 0.121 0.000 0.833 154 D CB -0.033 40.826 40.800 0.098 0.000 0.961 154 D HN 0.354 nan 8.370 nan 0.000 0.470 155 A N 0.562 123.455 122.820 0.120 0.000 1.902 155 A HA 0.045 4.359 4.320 -0.010 0.000 0.217 155 A C 2.398 179.974 177.584 -0.013 0.000 1.181 155 A CA 2.203 54.276 52.037 0.060 0.000 0.623 155 A CB -1.069 17.837 19.000 -0.156 0.000 0.818 155 A HN 0.310 nan 8.150 nan 0.000 0.443 156 A N -0.433 122.367 122.820 -0.032 0.000 1.883 156 A HA -0.059 4.255 4.320 -0.010 0.000 0.217 156 A C 2.254 179.863 177.584 0.042 0.000 1.186 156 A CA 2.011 54.031 52.037 -0.029 0.000 0.624 156 A CB -1.073 17.905 19.000 -0.036 0.000 0.822 156 A HN 0.428 nan 8.150 nan 0.000 0.444 157 V N -0.058 119.887 119.914 0.052 0.000 2.261 157 V HA -0.187 3.928 4.120 -0.010 0.000 0.246 157 V C 2.857 178.958 176.094 0.012 0.000 1.047 157 V CA 2.038 64.368 62.300 0.049 0.000 1.015 157 V CB -1.616 30.247 31.823 0.067 0.000 0.642 157 V HN 0.620 nan 8.190 nan 0.000 0.446 158 G N -1.110 107.662 108.800 -0.046 0.000 2.442 158 G HA2 -0.331 3.624 3.960 -0.010 0.000 0.219 158 G HA3 -0.331 3.624 3.960 -0.010 0.000 0.219 158 G C 1.591 176.449 174.900 -0.069 0.000 1.141 158 G CA 1.125 45.982 45.100 -0.405 0.000 0.763 158 G HN 0.597 nan 8.290 nan 0.000 0.554 159 H N 1.172 120.323 119.070 0.136 0.000 2.357 159 H HA 0.055 4.606 4.556 -0.009 0.000 0.301 159 H C 2.775 178.138 175.328 0.058 0.000 1.082 159 H CA 1.466 57.633 56.048 0.198 0.000 1.342 159 H CB -0.198 29.597 29.762 0.055 0.000 1.389 159 H HN 0.300 nan 8.280 nan 0.000 0.511 160 A N 0.890 123.804 122.820 0.156 0.000 1.972 160 A HA -0.168 4.146 4.320 -0.010 0.000 0.219 160 A C 2.293 179.884 177.584 0.011 0.000 1.169 160 A CA 1.488 53.578 52.037 0.089 0.000 0.635 160 A CB -0.429 18.615 19.000 0.074 0.000 0.810 160 A HN 0.592 nan 8.150 nan 0.000 0.446 161 Q N -1.851 117.936 119.800 -0.022 0.000 2.472 161 Q HA 0.228 4.562 4.340 -0.010 0.000 0.208 161 Q C 1.100 177.067 176.000 -0.055 0.000 0.958 161 Q CA 0.445 56.227 55.803 -0.036 0.000 0.932 161 Q CB 0.108 28.816 28.738 -0.051 0.000 1.007 161 Q HN 0.892 nan 8.270 nan 0.000 0.508 162 G N 0.756 109.497 108.800 -0.100 0.000 2.148 162 G HA2 -0.169 3.786 3.960 -0.010 0.000 0.203 162 G HA3 -0.169 3.786 3.960 -0.010 0.000 0.203 162 G C -0.241 174.574 174.900 -0.142 0.000 0.993 162 G CA -0.484 44.554 45.100 -0.102 0.000 0.661 162 G HN 0.146 nan 8.290 nan 0.000 0.518 163 E N -0.028 120.031 120.200 -0.235 0.000 2.413 163 E HA 0.288 4.632 4.350 -0.010 0.000 0.263 163 E C 1.396 177.783 176.600 -0.354 0.000 1.015 163 E CA 0.117 56.288 56.400 -0.382 0.000 0.916 163 E CB 0.614 29.859 29.700 -0.758 0.000 0.947 163 E HN 0.605 nan 8.360 nan 0.000 0.440 164 R N 0.626 120.930 120.500 -0.327 0.000 2.221 164 R HA 0.175 4.509 4.340 -0.010 0.000 0.195 164 R C 0.089 176.297 176.300 -0.154 0.000 0.956 164 R CA 0.193 56.185 56.100 -0.179 0.000 1.064 164 R CB 0.737 30.954 30.300 -0.138 0.000 1.049 164 R HN 0.121 nan 8.270 nan 0.000 0.534 165 V N 2.245 121.998 119.914 -0.268 0.000 2.380 165 V HA 0.314 4.428 4.120 -0.010 0.000 0.286 165 V C -0.974 175.030 176.094 -0.151 0.000 1.015 165 V CA -0.745 61.496 62.300 -0.098 0.000 0.834 165 V CB 1.045 32.863 31.823 -0.009 0.000 1.009 165 V HN 0.011 nan 8.190 nan 0.000 0.428 166 F N 3.870 123.895 119.950 0.125 0.000 2.396 166 F HA 0.477 4.998 4.527 -0.010 0.000 0.343 166 F C -0.155 175.727 175.800 0.137 0.000 1.104 166 F CA -0.251 57.837 58.000 0.147 0.000 1.161 166 F CB 0.817 39.880 39.000 0.105 0.000 1.146 166 F HN 0.454 nan 8.300 nan 0.000 0.522 167 Y N 4.540 124.882 120.300 0.071 0.000 2.328 167 Y HA 0.597 5.141 4.550 -0.010 0.000 0.333 167 Y C -1.514 174.397 175.900 0.018 0.000 0.958 167 Y CA -1.244 56.871 58.100 0.025 0.000 1.167 167 Y CB 1.286 39.672 38.460 -0.123 0.000 1.151 167 Y HN 0.529 nan 8.280 nan 0.000 0.470 168 L N 6.661 127.740 121.223 -0.241 0.000 2.381 168 L HA 0.511 4.845 4.340 -0.010 0.000 0.274 168 L C -1.049 175.664 176.870 -0.261 0.000 0.988 168 L CA -0.770 53.953 54.840 -0.194 0.000 0.824 168 L CB 1.495 43.481 42.059 -0.121 0.000 1.263 168 L HN 0.595 nan 8.230 nan 0.000 0.410 169 K N 4.614 124.915 120.400 -0.165 0.000 2.297 169 K HA 0.562 4.877 4.320 -0.010 0.000 0.286 169 K C -0.435 176.106 176.600 -0.099 0.000 1.053 169 K CA -0.421 55.803 56.287 -0.105 0.000 0.940 169 K CB 0.729 33.223 32.500 -0.010 0.000 1.019 169 K HN 0.621 nan 8.250 nan 0.000 0.475 170 V N 0.609 120.459 119.914 -0.107 0.000 3.417 170 V HA 0.749 4.863 4.120 -0.010 0.000 0.297 170 V C 0.661 176.710 176.094 -0.076 0.000 1.271 170 V CA -0.186 62.085 62.300 -0.048 0.000 1.012 170 V CB 0.674 32.520 31.823 0.037 0.000 1.241 170 V HN 0.926 nan 8.190 nan 0.000 0.477 171 G N 0.642 109.472 108.800 0.051 0.000 2.212 171 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.255 171 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.255 171 G C 0.336 175.290 174.900 0.090 0.000 1.062 171 G CA 0.468 45.597 45.100 0.048 0.000 0.815 171 G HN 0.917 nan 8.290 nan 0.000 0.497 172 R N -0.032 120.529 120.500 0.102 0.000 2.586 172 R HA 0.507 4.842 4.340 -0.010 0.000 0.336 172 R C 1.045 177.379 176.300 0.057 0.000 1.060 172 R CA 0.163 56.291 56.100 0.046 0.000 1.079 172 R CB 0.672 30.972 30.300 0.000 0.000 1.317 172 R HN 1.562 nan 8.270 nan 0.000 0.568 173 G N 1.393 110.259 108.800 0.110 0.000 2.674 173 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.686 173 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.686 173 G C 0.114 175.049 174.900 0.058 0.000 1.195 173 G CA -0.375 44.767 45.100 0.070 0.000 0.776 173 G HN 0.225 nan 8.290 nan 0.000 0.654 174 E N 0.605 120.814 120.200 0.015 0.000 2.038 174 E HA -0.202 4.142 4.350 -0.010 0.000 0.195 174 E C 2.314 178.912 176.600 -0.003 0.000 1.000 174 E CA 1.652 58.043 56.400 -0.015 0.000 0.803 174 E CB -0.090 29.575 29.700 -0.058 0.000 0.750 174 E HN 0.567 nan 8.360 nan 0.000 0.448 175 K N 0.044 120.440 120.400 -0.007 0.000 2.009 175 K HA -0.208 4.106 4.320 -0.010 0.000 0.210 175 K C 2.307 178.899 176.600 -0.014 0.000 1.049 175 K CA 1.521 57.803 56.287 -0.009 0.000 0.929 175 K CB -0.252 32.241 32.500 -0.012 0.000 0.714 175 K HN 0.161 nan 8.250 nan 0.000 0.440 176 L N 1.548 122.762 121.223 -0.014 0.000 2.093 176 L HA -0.137 4.197 4.340 -0.010 0.000 0.208 176 L C 1.482 178.335 176.870 -0.028 0.000 1.085 176 L CA 1.888 56.712 54.840 -0.027 0.000 0.755 176 L CB -0.570 41.472 42.059 -0.028 0.000 0.904 176 L HN 0.199 nan 8.230 nan 0.000 0.435 177 D N -0.449 119.954 120.400 0.006 0.000 2.104 177 D HA -0.201 4.433 4.640 -0.010 0.000 0.194 177 D C 2.276 178.563 176.300 -0.023 0.000 0.994 177 D CA 1.743 55.758 54.000 0.025 0.000 0.830 177 D CB -0.220 40.651 40.800 0.119 0.000 0.959 177 D HN 0.352 nan 8.370 nan 0.000 0.452 178 L N 0.483 121.697 121.223 -0.015 0.000 2.141 178 L HA -0.108 4.227 4.340 -0.010 0.000 0.209 178 L C 2.264 179.051 176.870 -0.137 0.000 1.094 178 L CA 0.974 55.792 54.840 -0.035 0.000 0.763 178 L CB -0.323 41.769 42.059 0.056 0.000 0.908 178 L HN 0.044 nan 8.230 nan 0.000 0.437 179 E N 0.680 120.824 120.200 -0.094 0.000 2.047 179 E HA -0.202 4.142 4.350 -0.010 0.000 0.191 179 E C 2.257 178.765 176.600 -0.153 0.000 0.987 179 E CA 1.562 57.897 56.400 -0.108 0.000 0.799 179 E CB -0.145 29.514 29.700 -0.069 0.000 0.752 179 E HN 0.612 nan 8.360 nan 0.000 0.449 180 I N -0.720 119.767 120.570 -0.139 0.000 2.315 180 I HA -0.152 4.012 4.170 -0.010 0.000 0.248 180 I C 2.100 178.094 176.117 -0.205 0.000 1.117 180 I CA 1.166 62.377 61.300 -0.148 0.000 1.404 180 I CB -0.622 37.307 38.000 -0.118 0.000 1.071 180 I HN -0.096 nan 8.210 nan 0.000 0.419 181 T N 1.684 116.081 114.554 -0.262 0.000 2.674 181 T HA -0.063 4.281 4.350 -0.010 0.000 0.265 181 T C 2.235 176.591 174.700 -0.573 0.000 1.039 181 T CA 1.831 63.710 62.100 -0.368 0.000 1.150 181 T CB -0.411 68.229 68.868 -0.380 0.000 0.864 181 T HN 0.575 nan 8.240 nan 0.000 0.427 182 A N 1.598 123.935 122.820 -0.805 0.000 1.883 182 A HA 0.049 4.363 4.320 -0.010 0.000 0.217 182 A C 2.657 180.067 177.584 -0.289 0.000 1.186 182 A CA 2.082 53.706 52.037 -0.687 0.000 0.624 182 A CB -1.227 17.534 19.000 -0.397 0.000 0.822 182 A HN 0.520 nan 8.150 nan 0.000 0.444 183 A N -0.748 121.933 122.820 -0.231 0.000 1.908 183 A HA -0.025 4.289 4.320 -0.010 0.000 0.218 183 A C 2.269 179.754 177.584 -0.166 0.000 1.181 183 A CA 1.921 53.863 52.037 -0.159 0.000 0.627 183 A CB -0.960 17.960 19.000 -0.134 0.000 0.818 183 A HN 0.410 nan 8.150 nan 0.000 0.445 184 V N -0.113 119.688 119.914 -0.189 0.000 2.307 184 V HA -0.231 3.883 4.120 -0.010 0.000 0.245 184 V C 2.650 178.611 176.094 -0.221 0.000 1.045 184 V CA 2.346 64.528 62.300 -0.196 0.000 1.024 184 V CB -0.798 30.921 31.823 -0.173 0.000 0.651 184 V HN 0.672 nan 8.190 nan 0.000 0.449 185 R N 1.299 121.685 120.500 -0.191 0.000 2.096 185 R HA -0.161 4.173 4.340 -0.010 0.000 0.240 185 R C 2.159 178.381 176.300 -0.131 0.000 1.139 185 R CA 2.093 58.115 56.100 -0.130 0.000 0.952 185 R CB -1.273 29.006 30.300 -0.036 0.000 0.854 185 R HN 0.472 nan 8.270 nan 0.000 0.436 186 G N -0.482 108.246 108.800 -0.120 0.000 2.498 186 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.219 186 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.219 186 G C 0.868 175.677 174.900 -0.150 0.000 1.119 186 G CA 0.678 45.714 45.100 -0.106 0.000 0.766 186 G HN 0.352 nan 8.290 nan 0.000 0.552 187 E N -0.300 119.778 120.200 -0.203 0.000 2.489 187 E HA 0.124 4.468 4.350 -0.010 0.000 0.204 187 E C 1.848 178.209 176.600 -0.398 0.000 1.006 187 E CA -0.049 56.204 56.400 -0.245 0.000 0.936 187 E CB 0.425 30.005 29.700 -0.199 0.000 1.002 187 E HN 0.760 nan 8.360 nan 0.000 0.488 188 I N -3.362 116.941 120.570 -0.446 0.000 3.877 188 I HA 0.450 4.614 4.170 -0.010 0.000 0.332 188 I C 0.965 176.823 176.117 -0.433 0.000 1.525 188 I CA -0.104 60.837 61.300 -0.599 0.000 1.146 188 I CB 0.145 37.724 38.000 -0.701 0.000 1.137 188 I HN -0.022 nan 8.210 nan 0.000 0.424 189 G N 2.811 111.398 108.800 -0.354 0.000 2.651 189 G HA2 -0.345 3.609 3.960 -0.010 0.000 0.315 189 G HA3 -0.345 3.609 3.960 -0.010 0.000 0.315 189 G C 0.313 175.182 174.900 -0.051 0.000 1.258 189 G CA 0.904 45.906 45.100 -0.164 0.000 1.002 189 G HN 0.532 nan 8.290 nan 0.000 0.551 190 D N 2.045 122.464 120.400 0.032 0.000 2.402 190 D HA 0.477 5.111 4.640 -0.010 0.000 0.216 190 D C 1.358 177.719 176.300 0.102 0.000 1.128 190 D CA 0.672 54.706 54.000 0.056 0.000 0.833 190 D CB 0.132 40.967 40.800 0.058 0.000 0.971 190 D HN 0.795 nan 8.370 nan 0.000 0.503 191 A N 1.051 123.965 122.820 0.157 0.000 2.492 191 A HA 0.066 4.380 4.320 -0.010 0.000 0.236 191 A C 0.774 178.484 177.584 0.209 0.000 1.078 191 A CA -0.001 52.183 52.037 0.244 0.000 0.773 191 A CB 0.354 19.630 19.000 0.460 0.000 1.023 191 A HN 0.085 nan 8.150 nan 0.000 0.504 192 R N -0.601 120.028 120.500 0.216 0.000 2.537 192 R HA 0.283 4.617 4.340 -0.010 0.000 0.280 192 R C -0.966 175.459 176.300 0.208 0.000 1.058 192 R CA -0.111 56.083 56.100 0.157 0.000 1.057 192 R CB 0.259 30.621 30.300 0.103 0.000 0.973 192 R HN 0.497 nan 8.270 nan 0.000 0.438 193 L N 3.391 124.675 121.223 0.102 0.000 2.406 193 L HA 0.394 4.728 4.340 -0.010 0.000 0.272 193 L C -0.957 175.876 176.870 -0.061 0.000 0.980 193 L CA -0.305 54.583 54.840 0.080 0.000 0.831 193 L CB 1.681 43.772 42.059 0.054 0.000 1.253 193 L HN 0.511 nan 8.230 nan 0.000 0.406 194 R N 5.357 125.785 120.500 -0.121 0.000 2.562 194 R HA 0.780 5.114 4.340 -0.010 0.000 0.298 194 R C -1.361 174.771 176.300 -0.281 0.000 0.961 194 R CA -0.761 55.127 56.100 -0.354 0.000 0.881 194 R CB 1.840 31.802 30.300 -0.564 0.000 1.159 194 R HN 0.560 nan 8.270 nan 0.000 0.450 195 L N 1.516 122.611 121.223 -0.213 0.000 2.346 195 L HA 0.409 4.743 4.340 -0.010 0.000 0.276 195 L C -0.655 176.102 176.870 -0.188 0.000 1.006 195 L CA -0.952 53.767 54.840 -0.201 0.000 0.817 195 L CB 1.879 43.912 42.059 -0.044 0.000 1.272 195 L HN 0.514 nan 8.230 nan 0.000 0.421 196 D N 1.711 121.925 120.400 -0.310 0.000 2.427 196 D HA 0.423 5.057 4.640 -0.010 0.000 0.226 196 D C 0.513 176.689 176.300 -0.207 0.000 1.076 196 D CA -0.367 53.530 54.000 -0.172 0.000 0.849 196 D CB 2.096 42.828 40.800 -0.112 0.000 1.052 196 D HN 0.577 nan 8.370 nan 0.000 0.515 197 A N 4.298 126.926 122.820 -0.320 0.000 2.167 197 A HA -0.006 4.308 4.320 -0.010 0.000 0.214 197 A C 1.231 178.548 177.584 -0.445 0.000 1.151 197 A CA 0.452 52.083 52.037 -0.676 0.000 0.735 197 A CB -0.641 17.682 19.000 -1.129 0.000 0.802 197 A HN 0.736 nan 8.150 nan 0.000 0.467 198 N N 0.253 118.833 118.700 -0.200 0.000 2.714 198 N HA -0.233 4.501 4.740 -0.010 0.000 0.252 198 N C -0.025 175.415 175.510 -0.117 0.000 1.014 198 N CA 1.268 54.269 53.050 -0.082 0.000 0.735 198 N CB -1.899 36.589 38.487 0.002 0.000 0.924 198 N HN 0.681 nan 8.380 nan 0.000 0.540 199 E N -3.765 116.338 120.200 -0.162 0.000 3.065 199 E HA -0.265 4.079 4.350 -0.010 0.000 0.277 199 E C 1.155 177.682 176.600 -0.122 0.000 1.008 199 E CA 0.794 57.112 56.400 -0.137 0.000 0.864 199 E CB -1.559 28.069 29.700 -0.119 0.000 1.439 199 E HN 0.695 nan 8.360 nan 0.000 0.445 200 G N -0.653 108.005 108.800 -0.237 0.000 2.650 200 G HA2 -0.069 3.885 3.960 -0.010 0.000 0.214 200 G HA3 -0.069 3.885 3.960 -0.010 0.000 0.214 200 G C 0.063 174.965 174.900 0.003 0.000 1.136 200 G CA 0.023 45.021 45.100 -0.171 0.000 0.789 200 G HN 0.098 nan 8.290 nan 0.000 0.536 201 W N 1.226 122.521 121.300 -0.007 0.000 2.551 201 W HA 0.598 5.252 4.660 -0.010 0.000 0.330 201 W C 0.571 177.072 176.519 -0.031 0.000 1.063 201 W CA -1.882 55.445 57.345 -0.029 0.000 1.222 201 W CB 0.702 30.136 29.460 -0.044 0.000 1.349 201 W HN 0.057 nan 8.180 nan 0.000 0.536 202 S N 0.085 115.900 115.700 0.192 0.000 2.608 202 S HA 0.209 4.674 4.470 -0.010 0.000 0.261 202 S C 0.843 175.483 174.600 0.066 0.000 1.314 202 S CA -0.593 57.671 58.200 0.107 0.000 0.992 202 S CB 1.006 64.264 63.200 0.095 0.000 0.935 202 S HN 0.251 nan 8.310 nan 0.000 0.564 203 V N 2.145 122.080 119.914 0.034 0.000 2.287 203 V HA -0.226 3.889 4.120 -0.010 0.000 0.248 203 V C 2.675 178.761 176.094 -0.014 0.000 1.053 203 V CA 2.288 64.561 62.300 -0.046 0.000 1.027 203 V CB -1.514 30.177 31.823 -0.220 0.000 0.646 203 V HN 1.084 nan 8.190 nan 0.000 0.447 204 H N -0.787 118.250 119.070 -0.056 0.000 2.462 204 H HA -0.092 4.458 4.556 -0.010 0.000 0.292 204 H C 1.641 176.920 175.328 -0.082 0.000 1.049 204 H CA 1.522 57.541 56.048 -0.049 0.000 1.334 204 H CB -0.282 29.462 29.762 -0.029 0.000 1.404 204 H HN 0.369 nan 8.280 nan 0.000 0.544 205 D N 1.520 121.528 120.400 -0.653 0.000 2.149 205 D HA 0.002 4.636 4.640 -0.010 0.000 0.201 205 D C 2.368 178.337 176.300 -0.552 0.000 0.972 205 D CA 1.422 55.039 54.000 -0.638 0.000 0.835 205 D CB -0.263 40.221 40.800 -0.526 0.000 0.966 205 D HN 0.528 nan 8.370 nan 0.000 0.476 206 A N 0.804 123.460 122.820 -0.273 0.000 1.902 206 A HA -0.136 4.178 4.320 -0.010 0.000 0.217 206 A C 2.346 179.832 177.584 -0.164 0.000 1.181 206 A CA 0.868 52.835 52.037 -0.116 0.000 0.623 206 A CB -0.660 18.477 19.000 0.228 0.000 0.818 206 A HN 0.190 nan 8.150 nan 0.000 0.443 207 I N -0.092 120.414 120.570 -0.105 0.000 2.202 207 I HA -0.177 3.987 4.170 -0.010 0.000 0.242 207 I C 0.893 176.945 176.117 -0.109 0.000 1.091 207 I CA 0.359 61.627 61.300 -0.054 0.000 1.368 207 I CB -0.569 37.436 38.000 0.008 0.000 1.058 207 I HN 0.294 nan 8.210 nan 0.000 0.410 211 R N 1.888 122.361 120.500 -0.045 0.000 2.091 211 R HA -0.110 4.225 4.340 -0.010 0.000 0.238 211 R C 1.734 178.008 176.300 -0.044 0.000 1.136 211 R CA 1.796 57.873 56.100 -0.037 0.000 0.959 211 R CB -0.098 30.176 30.300 -0.043 0.000 0.856 211 R HN 0.549 nan 8.270 nan 0.000 0.437 212 K N -0.068 120.301 120.400 -0.052 0.000 2.217 212 K HA -0.032 4.282 4.320 -0.010 0.000 0.202 212 K C 1.855 178.466 176.600 0.019 0.000 1.051 212 K CA 0.793 57.060 56.287 -0.032 0.000 0.952 212 K CB 0.137 32.617 32.500 -0.034 0.000 0.736 212 K HN 0.237 nan 8.250 nan 0.000 0.453 213 L N 0.588 121.847 121.223 0.059 0.000 2.446 213 L HA -0.002 4.332 4.340 -0.010 0.000 0.219 213 L C 1.882 178.816 176.870 0.106 0.000 1.116 213 L CA 0.381 55.334 54.840 0.188 0.000 0.844 213 L CB -0.066 42.110 42.059 0.194 0.000 0.970 213 L HN 0.148 nan 8.230 nan 0.000 0.457 214 E N 1.216 121.424 120.200 0.012 0.000 2.130 214 E HA -0.290 4.054 4.350 -0.010 0.000 0.196 214 E C 1.921 178.471 176.600 -0.084 0.000 0.998 214 E CA 1.678 58.071 56.400 -0.013 0.000 0.806 214 E CB -0.044 29.642 29.700 -0.022 0.000 0.738 214 E HN 0.539 nan 8.360 nan 0.000 0.459 215 K N -0.054 120.205 120.400 -0.235 0.000 2.442 215 K HA -0.159 4.155 4.320 -0.010 0.000 0.198 215 K C 0.806 177.155 176.600 -0.418 0.000 1.044 215 K CA 1.230 57.296 56.287 -0.368 0.000 0.948 215 K CB -0.155 32.025 32.500 -0.534 0.000 0.762 215 K HN 0.176 nan 8.250 nan 0.000 0.472 216 Y N 1.568 121.865 120.300 -0.004 0.000 2.493 216 Y HA 0.121 4.665 4.550 -0.010 0.000 0.275 216 Y C -0.515 175.383 175.900 -0.004 0.000 1.183 216 Y CA -0.876 57.218 58.100 -0.010 0.000 1.258 216 Y CB -0.282 38.170 38.460 -0.013 0.000 1.108 216 Y HN 0.192 nan 8.280 nan 0.000 0.521 217 D N 1.060 121.510 120.400 0.083 0.000 3.278 217 D HA -0.175 4.459 4.640 -0.010 0.000 0.233 217 D C -0.998 175.349 176.300 0.079 0.000 1.149 217 D CA 0.258 54.298 54.000 0.066 0.000 0.957 217 D CB -0.736 40.096 40.800 0.054 0.000 0.913 217 D HN 0.045 nan 8.370 nan 0.000 0.409 218 I N 2.391 123.010 120.570 0.082 0.000 2.315 218 I HA 0.137 4.301 4.170 -0.010 0.000 0.291 218 I C 1.798 177.950 176.117 0.058 0.000 1.006 218 I CA -0.239 61.101 61.300 0.068 0.000 1.265 218 I CB 1.237 39.294 38.000 0.095 0.000 1.387 218 I HN 0.413 nan 8.210 nan 0.000 0.475 219 E N 5.944 126.146 120.200 0.003 0.000 2.051 219 E HA -0.147 4.197 4.350 -0.010 0.000 0.192 219 E C -0.476 176.214 176.600 0.149 0.000 0.991 219 E CA 1.428 57.841 56.400 0.022 0.000 0.799 219 E CB 0.386 30.035 29.700 -0.085 0.000 0.748 219 E HN 0.558 nan 8.360 nan 0.000 0.449 220 F N -2.121 117.885 119.950 0.092 0.000 2.842 220 F HA 0.482 5.002 4.527 -0.011 0.000 0.319 220 F C -1.645 174.205 175.800 0.082 0.000 1.159 220 F CA -1.393 56.658 58.000 0.084 0.000 0.902 220 F CB 0.734 39.781 39.000 0.078 0.000 1.311 220 F HN -0.294 nan 8.300 nan 0.000 0.453 221 I N 1.686 122.557 120.570 0.502 0.000 2.433 221 I HA 0.364 4.528 4.170 -0.010 0.000 0.292 221 I C -0.748 175.562 176.117 0.321 0.000 1.001 221 I CA -0.627 60.877 61.300 0.340 0.000 1.119 221 I CB 1.979 40.130 38.000 0.251 0.000 1.289 221 I HN 0.729 nan 8.210 nan 0.000 0.438 222 E N 5.062 125.429 120.200 0.279 0.000 2.227 222 E HA 0.146 4.490 4.350 -0.010 0.000 0.282 222 E C -0.403 176.208 176.600 0.019 0.000 1.015 222 E CA -0.582 55.916 56.400 0.164 0.000 0.823 222 E CB 0.821 30.713 29.700 0.320 0.000 1.081 222 E HN 0.425 nan 8.360 nan 0.000 0.396 223 Q N 3.671 123.455 119.800 -0.026 0.000 2.429 223 Q HA -0.171 4.163 4.340 -0.010 0.000 0.365 223 Q C -2.013 173.926 176.000 -0.102 0.000 1.384 223 Q CA 0.670 56.433 55.803 -0.067 0.000 1.089 223 Q CB -0.251 28.434 28.738 -0.089 0.000 1.264 223 Q HN 0.485 nan 8.270 nan 0.000 0.342 224 P HA -0.104 nan 4.420 nan 0.000 0.219 224 P C 0.324 177.616 177.300 -0.014 0.000 1.150 224 P CA 1.542 64.604 63.100 -0.064 0.000 0.814 224 P CB 0.141 31.964 31.700 0.204 0.000 0.787 225 T N -2.996 111.564 114.554 0.010 0.000 2.948 225 T HA 0.368 4.713 4.350 -0.010 0.000 0.285 225 T C 0.072 174.746 174.700 -0.044 0.000 1.019 225 T CA -0.968 61.143 62.100 0.018 0.000 1.013 225 T CB 1.164 70.053 68.868 0.035 0.000 1.117 225 T HN -0.117 nan 8.240 nan 0.000 0.533 226 V N 2.837 122.736 119.914 -0.025 0.000 2.584 226 V HA 0.061 4.175 4.120 -0.010 0.000 0.303 226 V C 1.783 177.761 176.094 -0.194 0.000 1.035 226 V CA 1.042 63.285 62.300 -0.095 0.000 1.172 226 V CB 0.185 32.034 31.823 0.043 0.000 0.896 226 V HN 1.206 nan 8.190 nan 0.000 0.486 227 S N 5.246 120.685 115.700 -0.435 0.000 2.419 227 S HA -0.205 4.259 4.470 -0.010 0.000 0.235 227 S C 1.238 175.655 174.600 -0.305 0.000 1.019 227 S CA 1.683 59.621 58.200 -0.437 0.000 0.982 227 S CB -0.681 62.151 63.200 -0.613 0.000 0.789 227 S HN 0.903 nan 8.310 nan 0.000 0.490 228 W N 1.861 123.177 121.300 0.027 0.000 2.425 228 W HA 0.272 4.926 4.660 -0.009 0.000 0.277 228 W C 1.480 178.016 176.519 0.028 0.000 1.231 228 W CA 0.304 57.660 57.345 0.018 0.000 1.248 228 W CB -0.395 29.073 29.460 0.013 0.000 1.117 228 W HN 0.249 nan 8.180 nan 0.000 0.568 229 S N 1.045 116.860 115.700 0.193 0.000 2.434 229 S HA 0.288 4.752 4.470 -0.010 0.000 0.318 229 S C 0.890 175.542 174.600 0.086 0.000 1.062 229 S CA -0.612 57.671 58.200 0.138 0.000 1.116 229 S CB 0.098 63.376 63.200 0.130 0.000 0.977 229 S HN 0.104 nan 8.310 nan 0.000 0.480 230 I N 5.939 126.558 120.570 0.082 0.000 2.286 230 I HA -0.010 4.154 4.170 -0.010 0.000 0.245 230 I C -0.850 175.303 176.117 0.060 0.000 1.104 230 I CA 0.599 61.932 61.300 0.056 0.000 1.397 230 I CB -0.975 37.056 38.000 0.052 0.000 1.072 230 I HN 0.461 nan 8.210 nan 0.000 0.417 231 P HA -0.130 nan 4.420 nan 0.000 0.216 231 P C 0.615 177.986 177.300 0.119 0.000 1.150 231 P CA 1.201 64.350 63.100 0.083 0.000 0.837 231 P CB -0.039 31.710 31.700 0.083 0.000 0.786 235 H N 0.295 119.384 119.070 0.031 0.000 2.319 235 H HA -0.120 4.430 4.556 -0.010 0.000 0.299 235 H C 1.881 177.235 175.328 0.042 0.000 1.092 235 H CA 2.355 58.425 56.048 0.037 0.000 1.302 235 H CB 0.204 29.993 29.762 0.044 0.000 1.373 235 H HN 0.207 nan 8.280 nan 0.000 0.497 236 V N 0.924 120.968 119.914 0.217 0.000 2.307 236 V HA -0.221 3.893 4.120 -0.010 0.000 0.245 236 V C 2.636 178.804 176.094 0.123 0.000 1.045 236 V CA 2.044 64.427 62.300 0.138 0.000 1.024 236 V CB -0.619 31.254 31.823 0.083 0.000 0.651 236 V HN 0.422 nan 8.190 nan 0.000 0.449 237 R N 0.263 120.823 120.500 0.100 0.000 2.091 237 R HA -0.211 4.123 4.340 -0.010 0.000 0.238 237 R C 2.197 178.538 176.300 0.068 0.000 1.136 237 R CA 2.059 58.203 56.100 0.074 0.000 0.959 237 R CB -0.222 30.108 30.300 0.049 0.000 0.856 237 R HN 0.612 nan 8.270 nan 0.000 0.437 238 E N -0.342 119.900 120.200 0.070 0.000 2.338 238 E HA -0.192 4.152 4.350 -0.010 0.000 0.197 238 E C 1.726 178.359 176.600 0.054 0.000 1.007 238 E CA 0.904 57.333 56.400 0.049 0.000 0.849 238 E CB 0.162 29.879 29.700 0.029 0.000 0.774 238 E HN 0.209 nan 8.360 nan 0.000 0.506 239 K N 0.731 121.181 120.400 0.084 0.000 2.244 239 K HA -0.010 4.304 4.320 -0.010 0.000 0.200 239 K C 0.766 177.403 176.600 0.063 0.000 1.052 239 K CA 0.218 56.552 56.287 0.079 0.000 0.980 239 K CB 0.493 33.067 32.500 0.124 0.000 0.838 239 K HN 0.011 nan 8.250 nan 0.000 0.481 240 V N -1.216 118.739 119.914 0.069 0.000 2.904 240 V HA 0.475 4.589 4.120 -0.010 0.000 0.305 240 V C 1.059 177.186 176.094 0.055 0.000 1.067 240 V CA -0.077 62.259 62.300 0.059 0.000 1.044 240 V CB 1.328 33.194 31.823 0.073 0.000 1.050 240 V HN 0.195 nan 8.190 nan 0.000 0.475 241 G N 1.835 110.664 108.800 0.049 0.000 2.683 241 G HA2 0.207 4.161 3.960 -0.010 0.000 0.213 241 G HA3 0.207 4.161 3.960 -0.010 0.000 0.213 241 G C 0.545 175.482 174.900 0.062 0.000 1.142 241 G CA -0.145 44.983 45.100 0.046 0.000 0.793 241 G HN 0.660 nan 8.290 nan 0.000 0.534 242 I N 1.690 122.308 120.570 0.080 0.000 2.396 242 I HA 0.240 4.404 4.170 -0.010 0.000 0.292 242 I C -2.161 174.031 176.117 0.124 0.000 0.999 242 I CA -2.176 59.189 61.300 0.108 0.000 1.310 242 I CB 1.798 39.877 38.000 0.130 0.000 1.404 242 I HN -0.134 nan 8.210 nan 0.000 0.496 243 P HA 0.094 nan 4.420 nan 0.000 0.267 243 P C -0.873 176.510 177.300 0.138 0.000 1.200 243 P CA 0.080 63.257 63.100 0.127 0.000 0.772 243 P CB 0.445 32.236 31.700 0.151 0.000 0.855 244 I N 2.880 123.486 120.570 0.059 0.000 2.404 244 I HA 0.269 4.433 4.170 -0.010 0.000 0.293 244 I C -0.144 175.913 176.117 -0.099 0.000 0.992 244 I CA -0.679 60.637 61.300 0.027 0.000 1.149 244 I CB 1.598 39.622 38.000 0.041 0.000 1.315 244 I HN 0.024 nan 8.210 nan 0.000 0.446 245 V N 5.333 125.132 119.914 -0.191 0.000 2.459 245 V HA 0.608 4.722 4.120 -0.010 0.000 0.295 245 V C 0.521 176.498 176.094 -0.195 0.000 1.029 245 V CA -0.819 61.275 62.300 -0.343 0.000 0.874 245 V CB 1.747 33.080 31.823 -0.817 0.000 0.985 245 V HN 0.872 nan 8.190 nan 0.000 0.438 246 A N 2.991 125.707 122.820 -0.174 0.000 2.363 246 A HA 0.535 4.849 4.320 -0.010 0.000 0.270 246 A C 0.219 177.706 177.584 -0.163 0.000 1.121 246 A CA 0.028 51.986 52.037 -0.132 0.000 0.800 246 A CB 0.587 19.523 19.000 -0.106 0.000 1.052 246 A HN 0.911 nan 8.150 nan 0.000 0.493 247 D N 0.352 120.652 120.400 -0.167 0.000 3.041 247 D HA 0.031 4.665 4.640 -0.010 0.000 0.201 247 D C 1.415 177.543 176.300 -0.286 0.000 1.432 247 D CA 0.313 54.151 54.000 -0.269 0.000 1.469 247 D CB -0.255 40.399 40.800 -0.244 0.000 1.051 247 D HN 0.401 nan 8.370 nan 0.000 0.203 248 Q N 0.486 120.151 119.800 -0.226 0.000 2.364 248 Q HA 0.131 4.465 4.340 -0.010 0.000 0.209 248 Q C 1.692 177.717 176.000 0.041 0.000 0.977 248 Q CA 1.382 57.147 55.803 -0.065 0.000 0.885 248 Q CB -0.245 28.437 28.738 -0.093 0.000 0.941 248 Q HN 0.353 nan 8.270 nan 0.000 0.464 249 A N 0.135 122.926 122.820 -0.048 0.000 2.119 249 A HA 0.284 4.598 4.320 -0.010 0.000 0.217 249 A C 1.057 178.690 177.584 0.081 0.000 1.153 249 A CA 0.812 52.844 52.037 -0.007 0.000 0.692 249 A CB -0.009 18.970 19.000 -0.034 0.000 0.799 249 A HN 0.241 nan 8.150 nan 0.000 0.458 250 A N -1.362 121.487 122.820 0.049 0.000 2.316 250 A HA 0.679 4.993 4.320 -0.010 0.000 0.324 250 A C -0.049 177.559 177.584 0.039 0.000 1.375 250 A CA -0.478 51.585 52.037 0.042 0.000 0.882 250 A CB 0.055 19.021 19.000 -0.058 0.000 1.152 250 A HN 0.244 nan 8.150 nan 0.000 0.512 251 F N 0.947 120.881 119.950 -0.027 0.000 2.537 251 F HA 0.133 4.654 4.527 -0.009 0.000 0.275 251 F C 1.851 177.653 175.800 0.004 0.000 0.947 251 F CA 1.507 59.498 58.000 -0.015 0.000 1.238 251 F CB 0.143 39.152 39.000 0.014 0.000 1.071 251 F HN 0.528 nan 8.300 nan 0.000 0.749 252 T N -1.289 113.416 114.554 0.252 0.000 2.912 252 T HA 0.277 4.621 4.350 -0.010 0.000 0.280 252 T C 1.004 175.765 174.700 0.102 0.000 0.989 252 T CA -0.504 61.702 62.100 0.176 0.000 0.995 252 T CB 1.295 70.311 68.868 0.247 0.000 1.077 252 T HN 0.077 nan 8.240 nan 0.000 0.531 253 L N 0.549 121.783 121.223 0.018 0.000 2.079 253 L HA -0.003 4.331 4.340 -0.010 0.000 0.210 253 L C 2.187 178.954 176.870 -0.172 0.000 1.081 253 L CA 1.776 56.525 54.840 -0.152 0.000 0.752 253 L CB -1.204 40.646 42.059 -0.347 0.000 0.896 253 L HN 0.825 nan 8.230 nan 0.000 0.433 254 Y N -0.639 119.704 120.300 0.072 0.000 2.314 254 Y HA -0.169 4.375 4.550 -0.009 0.000 0.293 254 Y C 2.410 178.394 175.900 0.141 0.000 1.129 254 Y CA 1.150 59.318 58.100 0.113 0.000 1.201 254 Y CB -0.554 37.956 38.460 0.084 0.000 0.999 254 Y HN 0.238 nan 8.280 nan 0.000 0.541 255 D N -0.299 120.245 120.400 0.240 0.000 2.117 255 D HA -0.149 4.485 4.640 -0.010 0.000 0.198 255 D C 2.371 178.736 176.300 0.108 0.000 0.982 255 D CA 1.298 55.400 54.000 0.169 0.000 0.828 255 D CB -0.468 40.431 40.800 0.165 0.000 0.967 255 D HN 0.153 nan 8.370 nan 0.000 0.464 256 V N 0.741 120.702 119.914 0.079 0.000 2.287 256 V HA -0.282 3.832 4.120 -0.010 0.000 0.248 256 V C 2.260 178.385 176.094 0.052 0.000 1.053 256 V CA 1.490 63.809 62.300 0.032 0.000 1.027 256 V CB -0.684 31.138 31.823 -0.001 0.000 0.646 256 V HN 0.173 nan 8.190 nan 0.000 0.447 257 Y N 1.094 121.373 120.300 -0.035 0.000 2.181 257 Y HA -0.202 4.342 4.550 -0.010 0.000 0.288 257 Y C 2.617 178.521 175.900 0.007 0.000 1.146 257 Y CA 1.872 59.955 58.100 -0.028 0.000 1.164 257 Y CB -0.154 38.280 38.460 -0.043 0.000 0.982 257 Y HN 0.236 nan 8.280 nan 0.000 0.515 258 E N 0.368 120.577 120.200 0.015 0.000 2.077 258 E HA -0.190 4.154 4.350 -0.010 0.000 0.193 258 E C 2.389 178.935 176.600 -0.091 0.000 0.989 258 E CA 1.575 57.944 56.400 -0.052 0.000 0.800 258 E CB -0.438 29.305 29.700 0.072 0.000 0.746 258 E HN 0.600 nan 8.360 nan 0.000 0.452 259 I N 0.356 120.897 120.570 -0.050 0.000 2.226 259 I HA -0.317 3.847 4.170 -0.010 0.000 0.245 259 I C 2.521 178.582 176.117 -0.093 0.000 1.100 259 I CA 0.753 62.021 61.300 -0.053 0.000 1.374 259 I CB -0.272 37.705 38.000 -0.038 0.000 1.057 259 I HN 0.125 nan 8.210 nan 0.000 0.413 260 C N 1.101 120.324 119.300 -0.128 0.000 2.436 260 C HA -0.156 4.298 4.460 -0.010 0.000 0.277 260 C C 2.949 177.822 174.990 -0.194 0.000 1.241 260 C CA 1.271 60.201 59.018 -0.147 0.000 1.721 260 C CB -1.232 26.425 27.740 -0.138 0.000 2.043 260 C HN 0.531 nan 8.230 nan 0.000 0.472 261 R N 1.116 121.414 120.500 -0.336 0.000 2.152 261 R HA -0.137 4.197 4.340 -0.010 0.000 0.232 261 R C 1.547 177.748 176.300 -0.164 0.000 1.117 261 R CA 1.591 57.506 56.100 -0.308 0.000 0.981 261 R CB -0.548 29.456 30.300 -0.494 0.000 0.870 261 R HN 0.616 nan 8.270 nan 0.000 0.451 262 Q N 0.316 120.037 119.800 -0.131 0.000 2.360 262 Q HA 0.173 4.507 4.340 -0.010 0.000 0.202 262 Q C -0.284 175.686 176.000 -0.051 0.000 0.915 262 Q CA -0.380 55.381 55.803 -0.069 0.000 0.943 262 Q CB 0.629 29.341 28.738 -0.043 0.000 1.064 262 Q HN 0.161 nan 8.270 nan 0.000 0.511 263 R N -0.885 119.577 120.500 -0.063 0.000 3.416 263 R HA -0.226 4.108 4.340 -0.010 0.000 0.263 263 R C 0.568 176.850 176.300 -0.030 0.000 1.053 263 R CA 0.793 56.865 56.100 -0.046 0.000 0.705 263 R CB -2.634 27.645 30.300 -0.035 0.000 1.124 263 R HN 0.410 nan 8.270 nan 0.000 0.444 264 A N -0.790 122.011 122.820 -0.031 0.000 2.119 264 A HA 0.439 4.753 4.320 -0.010 0.000 0.217 264 A C 0.999 178.572 177.584 -0.018 0.000 1.153 264 A CA 1.261 53.290 52.037 -0.013 0.000 0.692 264 A CB 0.302 19.297 19.000 -0.008 0.000 0.799 264 A HN 0.687 nan 8.150 nan 0.000 0.458 265 A N -0.785 122.012 122.820 -0.039 0.000 2.587 265 A HA 0.597 4.912 4.320 -0.010 0.000 0.293 265 A C -1.343 176.202 177.584 -0.065 0.000 1.087 265 A CA -0.753 51.250 52.037 -0.056 0.000 0.692 265 A CB 0.825 19.776 19.000 -0.082 0.000 1.291 265 A HN 0.120 nan 8.150 nan 0.000 0.407 269 C N 7.928 127.122 119.300 -0.176 0.000 2.251 269 C HA 0.836 5.290 4.460 -0.010 0.000 0.323 269 C C -0.285 174.597 174.990 -0.181 0.000 1.241 269 C CA -0.285 58.640 59.018 -0.154 0.000 1.601 269 C CB -0.552 27.115 27.740 -0.121 0.000 2.251 269 C HN 0.699 nan 8.230 nan 0.000 0.488 270 I N 4.698 125.180 120.570 -0.146 0.000 2.913 270 I HA 0.779 4.943 4.170 -0.010 0.000 0.302 270 I C -0.113 175.929 176.117 -0.125 0.000 1.246 270 I CA -0.087 61.108 61.300 -0.175 0.000 1.010 270 I CB 2.303 40.196 38.000 -0.179 0.000 1.259 270 I HN 0.734 nan 8.210 nan 0.000 0.434 271 G N 4.182 112.899 108.800 -0.138 0.000 2.733 271 G HA2 0.518 4.472 3.960 -0.010 0.000 0.288 271 G HA3 0.518 4.472 3.960 -0.010 0.000 0.288 271 G C -2.559 172.270 174.900 -0.118 0.000 1.373 271 G CA -0.965 44.062 45.100 -0.121 0.000 0.895 271 G HN 0.380 nan 8.290 nan 0.000 0.479 272 P HA -0.236 nan 4.420 nan 0.000 0.216 272 P C 1.574 178.848 177.300 -0.043 0.000 1.154 272 P CA 0.848 63.919 63.100 -0.049 0.000 0.865 272 P CB 0.190 31.880 31.700 -0.016 0.000 0.789 273 R N 0.953 121.411 120.500 -0.069 0.000 2.105 273 R HA -0.170 4.164 4.340 -0.010 0.000 0.239 273 R C 1.797 178.071 176.300 -0.042 0.000 1.135 273 R CA 1.849 57.919 56.100 -0.050 0.000 0.967 273 R CB -0.377 29.872 30.300 -0.085 0.000 0.861 273 R HN 0.192 nan 8.270 nan 0.000 0.442 274 E N -0.031 120.068 120.200 -0.168 0.000 2.060 274 E HA -0.067 4.277 4.350 -0.010 0.000 0.189 274 E C 1.741 178.330 176.600 -0.019 0.000 0.974 274 E CA 0.909 57.152 56.400 -0.261 0.000 0.808 274 E CB -0.177 28.994 29.700 -0.882 0.000 0.768 274 E HN 0.214 nan 8.360 nan 0.000 0.453 275 I N -0.590 119.943 120.570 -0.062 0.000 3.251 275 I HA 0.160 4.324 4.170 -0.010 0.000 0.277 275 I C 1.020 177.137 176.117 0.000 0.000 1.268 275 I CA 1.011 62.300 61.300 -0.019 0.000 1.449 275 I CB 0.276 38.242 38.000 -0.056 0.000 1.083 275 I HN 0.245 nan 8.210 nan 0.000 0.464 276 G N -0.141 108.671 108.800 0.020 0.000 2.131 276 G HA2 0.144 4.099 3.960 -0.010 0.000 0.201 276 G HA3 0.144 4.099 3.960 -0.010 0.000 0.201 276 G C 0.584 175.526 174.900 0.070 0.000 1.000 276 G CA -0.287 44.848 45.100 0.058 0.000 0.680 276 G HN 1.224 nan 8.290 nan 0.000 0.514 277 G N -1.604 107.223 108.800 0.044 0.000 2.334 277 G HA2 0.295 4.249 3.960 -0.010 0.000 0.315 277 G HA3 0.295 4.249 3.960 -0.010 0.000 0.315 277 G C 0.656 175.559 174.900 0.004 0.000 1.284 277 G CA -0.118 45.019 45.100 0.062 0.000 0.985 277 G HN 0.726 nan 8.290 nan 0.000 0.504 278 I N 0.054 120.619 120.570 -0.009 0.000 2.193 278 I HA -0.089 4.075 4.170 -0.010 0.000 0.240 278 I C 2.890 178.871 176.117 -0.226 0.000 1.084 278 I CA 1.899 63.116 61.300 -0.138 0.000 1.365 278 I CB -0.246 37.613 38.000 -0.235 0.000 1.064 278 I HN 0.700 nan 8.210 nan 0.000 0.410 279 Q N 1.131 120.781 119.800 -0.250 0.000 2.096 279 Q HA -0.096 4.238 4.340 -0.010 0.000 0.204 279 Q C -1.278 174.663 176.000 -0.098 0.000 0.982 279 Q CA 1.052 56.734 55.803 -0.202 0.000 0.850 279 Q CB -0.842 27.918 28.738 0.036 0.000 0.901 279 Q HN 0.316 nan 8.270 nan 0.000 0.422 284 A N 1.790 124.556 122.820 -0.089 0.000 1.902 284 A HA -0.003 4.311 4.320 -0.010 0.000 0.217 284 A C 2.262 179.799 177.584 -0.079 0.000 1.181 284 A CA 2.185 54.173 52.037 -0.082 0.000 0.623 284 A CB -0.643 18.307 19.000 -0.083 0.000 0.818 284 A HN 0.350 nan 8.150 nan 0.000 0.443 285 A N -0.092 122.674 122.820 -0.089 0.000 1.908 285 A HA 0.097 4.411 4.320 -0.010 0.000 0.218 285 A C 2.496 180.029 177.584 -0.084 0.000 1.181 285 A CA 2.270 54.250 52.037 -0.095 0.000 0.627 285 A CB -1.000 17.934 19.000 -0.109 0.000 0.818 285 A HN 1.078 nan 8.150 nan 0.000 0.445 286 A N -0.696 122.077 122.820 -0.077 0.000 1.898 286 A HA 0.030 4.344 4.320 -0.010 0.000 0.216 286 A C 2.231 179.788 177.584 -0.046 0.000 1.181 286 A CA 1.708 53.707 52.037 -0.064 0.000 0.620 286 A CB -0.897 18.066 19.000 -0.061 0.000 0.819 286 A HN 0.388 nan 8.150 nan 0.000 0.442 287 V N -0.078 119.812 119.914 -0.040 0.000 2.295 287 V HA -0.256 3.858 4.120 -0.010 0.000 0.246 287 V C 3.064 179.153 176.094 -0.008 0.000 1.049 287 V CA 1.971 64.270 62.300 -0.002 0.000 1.024 287 V CB -1.255 30.578 31.823 0.017 0.000 0.648 287 V HN 0.617 nan 8.190 nan 0.000 0.447 288 A N -0.328 122.470 122.820 -0.035 0.000 1.877 288 A HA -0.294 4.020 4.320 -0.010 0.000 0.216 288 A C 2.289 179.844 177.584 -0.048 0.000 1.186 288 A CA 2.079 54.087 52.037 -0.048 0.000 0.620 288 A CB -0.596 18.364 19.000 -0.067 0.000 0.822 288 A HN 0.637 nan 8.150 nan 0.000 0.443 289 E N -0.070 120.097 120.200 -0.055 0.000 2.070 289 E HA -0.192 4.152 4.350 -0.010 0.000 0.197 289 E C 2.079 178.656 176.600 -0.038 0.000 1.004 289 E CA 1.309 57.675 56.400 -0.056 0.000 0.805 289 E CB -0.306 29.353 29.700 -0.069 0.000 0.744 289 E HN 0.529 nan 8.360 nan 0.000 0.451 290 A N 0.710 123.514 122.820 -0.026 0.000 2.019 290 A HA -0.047 4.268 4.320 -0.010 0.000 0.219 290 A C 2.188 179.766 177.584 -0.010 0.000 1.164 290 A CA 1.625 53.655 52.037 -0.011 0.000 0.644 290 A CB -0.452 18.552 19.000 0.006 0.000 0.805 290 A HN 0.392 nan 8.150 nan 0.000 0.449 291 A N -1.844 120.965 122.820 -0.018 0.000 2.275 291 A HA 0.441 4.755 4.320 -0.010 0.000 0.212 291 A C 1.624 179.188 177.584 -0.033 0.000 1.201 291 A CA 1.022 53.042 52.037 -0.029 0.000 0.843 291 A CB -0.871 18.104 19.000 -0.043 0.000 0.873 291 A HN 1.856 nan 8.150 nan 0.000 0.492 292 G N -0.945 107.836 108.800 -0.032 0.000 2.160 292 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.244 292 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.244 292 G C -0.078 174.799 174.900 -0.038 0.000 1.022 292 G CA 0.565 45.646 45.100 -0.032 0.000 0.741 292 G HN 0.476 nan 8.290 nan 0.000 0.508 293 L N -1.242 119.952 121.223 -0.047 0.000 2.303 293 L HA 0.715 5.049 4.340 -0.010 0.000 0.266 293 L C 0.520 177.351 176.870 -0.065 0.000 1.011 293 L CA -1.225 53.582 54.840 -0.056 0.000 0.818 293 L CB 1.805 43.825 42.059 -0.064 0.000 1.326 293 L HN 0.019 nan 8.230 nan 0.000 0.435 294 K N 1.019 121.376 120.400 -0.071 0.000 2.211 294 K HA 0.630 4.945 4.320 -0.010 0.000 0.237 294 K C -1.184 175.358 176.600 -0.097 0.000 1.002 294 K CA -0.886 55.353 56.287 -0.080 0.000 0.885 294 K CB 2.043 34.504 32.500 -0.065 0.000 1.136 294 K HN 0.240 nan 8.250 nan 0.000 0.448 295 I N 1.157 121.664 120.570 -0.104 0.000 2.441 295 I HA 0.208 4.372 4.170 -0.010 0.000 0.295 295 I C -0.398 175.645 176.117 -0.124 0.000 0.994 295 I CA -0.734 60.496 61.300 -0.117 0.000 1.144 295 I CB 1.361 39.289 38.000 -0.119 0.000 1.314 295 I HN 0.658 nan 8.210 nan 0.000 0.445 296 C N 7.768 126.990 119.300 -0.131 0.000 2.345 296 C HA 0.578 5.032 4.460 -0.010 0.000 0.323 296 C C 0.194 175.091 174.990 -0.156 0.000 1.276 296 C CA -0.635 58.300 59.018 -0.138 0.000 1.543 296 C CB -0.081 27.601 27.740 -0.098 0.000 2.211 296 C HN 0.636 nan 8.230 nan 0.000 0.493 297 I N 5.634 126.087 120.570 -0.194 0.000 2.517 297 I HA 0.132 4.296 4.170 -0.010 0.000 0.285 297 I C 0.423 176.413 176.117 -0.210 0.000 1.106 297 I CA 0.397 61.587 61.300 -0.183 0.000 1.402 297 I CB 0.196 38.088 38.000 -0.180 0.000 1.399 297 I HN 0.716 nan 8.210 nan 0.000 0.535 298 H N 5.812 124.724 119.070 -0.264 0.000 2.580 298 H HA 0.338 4.888 4.556 -0.010 0.000 0.322 298 H C -0.080 175.069 175.328 -0.298 0.000 1.082 298 H CA 0.113 55.983 56.048 -0.297 0.000 1.383 298 H CB 1.253 30.846 29.762 -0.281 0.000 1.450 298 H HN 0.599 nan 8.280 nan 0.000 0.505 299 S N 2.521 117.737 115.700 -0.808 0.000 2.677 299 S HA 0.748 5.212 4.470 -0.010 0.000 0.290 299 S C -0.790 173.348 174.600 -0.769 0.000 1.124 299 S CA -0.010 57.823 58.200 -0.612 0.000 1.017 299 S CB 0.316 63.237 63.200 -0.463 0.000 1.215 299 S HN 0.898 nan 8.310 nan 0.000 0.524 300 S N -0.327 115.019 115.700 -0.590 0.000 2.656 300 S HA 0.581 5.045 4.470 -0.010 0.000 0.273 300 S C -1.418 172.769 174.600 -0.688 0.000 1.168 300 S CA -0.728 57.050 58.200 -0.704 0.000 0.817 300 S CB 0.185 63.106 63.200 -0.465 0.000 1.146 300 S HN 0.399 nan 8.310 nan 0.000 0.475 301 F N 2.786 122.340 119.950 -0.660 0.000 2.678 301 F HA 0.370 4.892 4.527 -0.009 0.000 0.358 301 F C 1.514 176.741 175.800 -0.955 0.000 1.256 301 F CA -0.123 57.072 58.000 -1.342 0.000 1.278 301 F CB -1.199 36.718 39.000 -1.804 0.000 1.681 301 F HN 0.843 nan 8.300 nan 0.000 0.661 302 T N -3.106 111.243 114.554 -0.343 0.000 2.598 302 T HA 0.768 5.112 4.350 -0.010 0.000 0.254 302 T C 0.306 175.045 174.700 0.065 0.000 0.889 302 T CA -0.313 61.719 62.100 -0.114 0.000 1.091 302 T CB 1.725 70.524 68.868 -0.115 0.000 1.437 302 T HN 0.222 nan 8.240 nan 0.000 0.542 303 T N -3.094 111.488 114.554 0.047 0.000 2.804 303 T HA 0.606 4.950 4.350 -0.010 0.000 0.272 303 T C 1.674 176.405 174.700 0.052 0.000 0.986 303 T CA -0.091 62.061 62.100 0.086 0.000 0.999 303 T CB 0.837 69.719 68.868 0.023 0.000 1.307 303 T HN 0.895 nan 8.240 nan 0.000 0.586 304 G N -0.214 108.600 108.800 0.023 0.000 2.479 304 G HA2 -0.051 3.903 3.960 -0.010 0.000 0.220 304 G HA3 -0.051 3.903 3.960 -0.010 0.000 0.220 304 G C 1.358 176.123 174.900 -0.225 0.000 1.115 304 G CA 0.676 45.711 45.100 -0.108 0.000 0.757 304 G HN 0.734 nan 8.290 nan 0.000 0.560 305 I N 0.600 120.972 120.570 -0.330 0.000 2.179 305 I HA -0.176 3.988 4.170 -0.010 0.000 0.242 305 I C 2.960 179.031 176.117 -0.077 0.000 1.088 305 I CA 1.515 62.539 61.300 -0.460 0.000 1.357 305 I CB -0.554 37.193 38.000 -0.422 0.000 1.051 305 I HN 0.073 nan 8.210 nan 0.000 0.409 306 T N 0.066 114.599 114.554 -0.036 0.000 2.788 306 T HA -0.156 4.188 4.350 -0.010 0.000 0.268 306 T C 1.879 176.616 174.700 0.063 0.000 1.044 306 T CA 1.945 64.057 62.100 0.021 0.000 1.139 306 T CB -0.309 68.544 68.868 -0.023 0.000 0.867 306 T HN 0.388 nan 8.240 nan 0.000 0.454 307 T N 1.180 115.769 114.554 0.058 0.000 2.720 307 T HA -0.149 4.195 4.350 -0.010 0.000 0.268 307 T C 2.290 177.103 174.700 0.188 0.000 1.037 307 T CA 1.309 63.470 62.100 0.101 0.000 1.144 307 T CB -0.729 68.173 68.868 0.057 0.000 0.864 307 T HN 0.459 nan 8.240 nan 0.000 0.444 308 C N 1.511 120.939 119.300 0.213 0.000 2.446 308 C HA 0.138 4.592 4.460 -0.010 0.000 0.277 308 C C 3.245 178.509 174.990 0.456 0.000 1.275 308 C CA 0.224 59.483 59.018 0.401 0.000 1.727 308 C CB -1.455 26.590 27.740 0.508 0.000 2.010 308 C HN 0.663 nan 8.230 nan 0.000 0.486 309 A N 0.854 123.882 122.820 0.346 0.000 1.877 309 A HA -0.213 4.101 4.320 -0.010 0.000 0.216 309 A C 1.999 179.711 177.584 0.214 0.000 1.186 309 A CA 1.771 53.981 52.037 0.289 0.000 0.620 309 A CB -0.610 18.509 19.000 0.199 0.000 0.822 309 A HN 0.718 nan 8.150 nan 0.000 0.443 310 E N -1.370 118.924 120.200 0.157 0.000 2.153 310 E HA -0.207 4.137 4.350 -0.010 0.000 0.194 310 E C 2.000 178.662 176.600 0.103 0.000 0.988 310 E CA 0.949 57.403 56.400 0.090 0.000 0.811 310 E CB -0.346 29.388 29.700 0.057 0.000 0.746 310 E HN 0.812 nan 8.360 nan 0.000 0.466 311 H N 0.847 119.963 119.070 0.076 0.000 2.293 311 H HA -0.130 4.420 4.556 -0.010 0.000 0.300 311 H C 1.951 177.204 175.328 -0.125 0.000 1.082 311 H CA 1.522 57.550 56.048 -0.034 0.000 1.308 311 H CB 0.115 29.812 29.762 -0.109 0.000 1.375 311 H HN 0.279 nan 8.280 nan 0.000 0.495 312 H N 0.236 119.403 119.070 0.162 0.000 2.423 312 H HA -0.073 4.477 4.556 -0.010 0.000 0.297 312 H C 2.711 178.033 175.328 -0.010 0.000 1.075 312 H CA 1.125 57.238 56.048 0.109 0.000 1.342 312 H CB 0.096 29.989 29.762 0.218 0.000 1.395 312 H HN 0.398 nan 8.280 nan 0.000 0.530 313 I N 0.176 120.790 120.570 0.073 0.000 2.226 313 I HA -0.179 3.985 4.170 -0.010 0.000 0.245 313 I C 2.801 178.869 176.117 -0.082 0.000 1.100 313 I CA 1.169 62.455 61.300 -0.023 0.000 1.374 313 I CB -0.429 37.547 38.000 -0.040 0.000 1.057 313 I HN 0.223 nan 8.210 nan 0.000 0.413 314 G N 1.040 109.757 108.800 -0.139 0.000 2.446 314 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.217 314 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.217 314 G C 1.689 176.465 174.900 -0.207 0.000 1.168 314 G CA 0.580 45.556 45.100 -0.206 0.000 0.771 314 G HN 0.273 nan 8.290 nan 0.000 0.551 315 L N 0.718 121.774 121.223 -0.277 0.000 2.079 315 L HA -0.081 4.253 4.340 -0.010 0.000 0.210 315 L C 3.328 180.167 176.870 -0.052 0.000 1.081 315 L CA 1.100 55.787 54.840 -0.255 0.000 0.752 315 L CB -0.354 41.426 42.059 -0.464 0.000 0.896 315 L HN 0.309 nan 8.230 nan 0.000 0.433 316 A N -0.364 122.463 122.820 0.012 0.000 2.066 316 A HA 0.059 4.373 4.320 -0.010 0.000 0.218 316 A C 1.235 178.888 177.584 0.115 0.000 1.157 316 A CA 0.406 52.511 52.037 0.114 0.000 0.670 316 A CB -0.469 18.559 19.000 0.047 0.000 0.804 316 A HN 0.282 nan 8.150 nan 0.000 0.453 317 I N 1.417 121.970 120.570 -0.029 0.000 2.352 317 I HA 0.119 4.283 4.170 -0.010 0.000 0.290 317 I C -1.158 174.785 176.117 -0.290 0.000 1.036 317 I CA -1.806 59.404 61.300 -0.150 0.000 1.336 317 I CB 1.610 39.526 38.000 -0.140 0.000 1.407 317 I HN 0.129 nan 8.210 nan 0.000 0.497 318 P HA -0.115 nan 4.420 nan 0.000 0.217 318 P C 0.086 177.224 177.300 -0.270 0.000 1.154 318 P CA 1.146 63.858 63.100 -0.646 0.000 0.841 318 P CB -0.044 31.203 31.700 -0.754 0.000 0.788 319 N N 1.078 119.653 118.700 -0.208 0.000 3.298 319 N HA 0.189 4.923 4.740 -0.010 0.000 0.292 319 N C -0.588 174.851 175.510 -0.117 0.000 1.271 319 N CA -0.313 52.657 53.050 -0.132 0.000 1.184 319 N CB -0.191 38.229 38.487 -0.112 0.000 1.452 319 N HN 0.093 nan 8.380 nan 0.000 0.534 320 L N 0.482 121.638 121.223 -0.110 0.000 2.334 320 L HA 0.455 4.789 4.340 -0.010 0.000 0.273 320 L C -0.023 176.797 176.870 -0.083 0.000 1.013 320 L CA -0.631 54.143 54.840 -0.109 0.000 0.816 320 L CB 1.650 43.632 42.059 -0.128 0.000 1.278 320 L HN 0.235 nan 8.230 nan 0.000 0.431 321 D N 0.368 120.712 120.400 -0.093 0.000 2.398 321 D HA 0.134 4.769 4.640 -0.010 0.000 0.247 321 D C -0.173 176.064 176.300 -0.106 0.000 1.227 321 D CA 0.260 54.220 54.000 -0.066 0.000 0.980 321 D CB 0.882 41.651 40.800 -0.052 0.000 1.106 321 D HN 0.660 nan 8.370 nan 0.000 0.493 322 D N -0.070 120.270 120.400 -0.100 0.000 2.571 322 D HA 0.187 4.821 4.640 -0.010 0.000 0.239 322 D C 0.373 176.492 176.300 -0.302 0.000 1.267 322 D CA -0.438 53.439 54.000 -0.204 0.000 0.823 322 D CB 0.126 40.870 40.800 -0.094 0.000 1.056 322 D HN 0.329 nan 8.370 nan 0.000 0.494 323 G N 0.446 109.126 108.800 -0.199 0.000 4.716 323 G HA2 0.074 4.028 3.960 -0.010 0.000 0.282 323 G HA3 0.074 4.028 3.960 -0.010 0.000 0.282 323 G C -0.035 174.719 174.900 -0.244 0.000 1.173 323 G CA -0.591 44.426 45.100 -0.137 0.000 0.913 323 G HN -0.039 nan 8.290 nan 0.000 0.566 324 N N 0.949 119.410 118.700 -0.400 0.000 2.416 324 N HA 0.045 4.780 4.740 -0.010 0.000 0.246 324 N C 0.247 175.315 175.510 -0.737 0.000 1.260 324 N CA 0.439 53.195 53.050 -0.490 0.000 0.897 324 N CB 0.884 39.061 38.487 -0.516 0.000 1.110 324 N HN 0.390 nan 8.380 nan 0.000 0.439 325 Q N 0.689 119.957 119.800 -0.887 0.000 2.299 325 Q HA 0.525 4.860 4.340 -0.010 0.000 0.246 325 Q C -0.108 175.600 176.000 -0.488 0.000 0.935 325 Q CA 0.010 54.986 55.803 -1.377 0.000 0.887 325 Q CB 1.836 29.936 28.738 -1.065 0.000 1.223 325 Q HN 0.566 nan 8.270 nan 0.000 0.439 329 Q N 2.564 121.611 119.800 -1.256 0.000 2.500 329 Q HA -0.016 4.318 4.340 -0.010 0.000 0.213 329 Q C 1.541 177.252 176.000 -0.482 0.000 0.974 329 Q CA 1.255 56.335 55.803 -1.205 0.000 0.918 329 Q CB -0.680 27.480 28.738 -0.963 0.000 0.980 329 Q HN 0.558 nan 8.270 nan 0.000 0.505 330 L N 0.628 121.712 121.223 -0.232 0.000 2.341 330 L HA 0.113 4.447 4.340 -0.010 0.000 0.214 330 L C 0.684 177.444 176.870 -0.184 0.000 1.115 330 L CA -0.101 54.667 54.840 -0.119 0.000 0.820 330 L CB 0.214 42.296 42.059 0.039 0.000 0.944 330 L HN -0.064 nan 8.230 nan 0.000 0.452 331 V N 0.442 120.281 119.914 -0.125 0.000 2.637 331 V HA -0.055 4.059 4.120 -0.010 0.000 0.296 331 V C 1.217 177.268 176.094 -0.072 0.000 1.046 331 V CA -0.046 62.195 62.300 -0.098 0.000 1.066 331 V CB 1.331 33.182 31.823 0.046 0.000 0.968 331 V HN 0.251 nan 8.190 nan 0.000 0.483 332 Q N 3.309 123.062 119.800 -0.078 0.000 2.061 332 Q HA -0.135 4.199 4.340 -0.010 0.000 0.204 332 Q C 0.532 176.533 176.000 0.001 0.000 0.984 332 Q CA 1.905 57.680 55.803 -0.046 0.000 0.846 332 Q CB 0.126 28.835 28.738 -0.047 0.000 0.902 332 Q HN 0.842 nan 8.270 nan 0.000 0.421 333 E N 0.844 121.057 120.200 0.021 0.000 2.731 333 E HA 0.137 4.481 4.350 -0.010 0.000 0.248 333 E C -1.584 175.060 176.600 0.073 0.000 1.084 333 E CA -0.375 56.056 56.400 0.052 0.000 0.776 333 E CB 0.804 30.523 29.700 0.032 0.000 1.404 333 E HN 0.197 nan 8.360 nan 0.000 0.395 334 D N 1.772 122.255 120.400 0.137 0.000 2.449 334 D HA -0.046 4.588 4.640 -0.010 0.000 0.236 334 D C 1.321 177.658 176.300 0.061 0.000 1.149 334 D CA 0.084 54.175 54.000 0.150 0.000 0.878 334 D CB 0.849 41.846 40.800 0.328 0.000 1.198 334 D HN 0.529 nan 8.370 nan 0.000 0.446 335 I N 0.050 120.628 120.570 0.014 0.000 3.444 335 I HA 0.096 4.260 4.170 -0.010 0.000 0.287 335 I C -0.158 175.911 176.117 -0.080 0.000 1.302 335 I CA -0.180 61.102 61.300 -0.031 0.000 1.368 335 I CB -0.110 37.864 38.000 -0.044 0.000 1.048 335 I HN -0.036 nan 8.210 nan 0.000 0.487 336 V N 2.721 122.566 119.914 -0.115 0.000 2.364 336 V HA 0.136 4.250 4.120 -0.010 0.000 0.272 336 V C 1.429 177.450 176.094 -0.121 0.000 1.036 336 V CA 0.324 62.525 62.300 -0.165 0.000 0.880 336 V CB 1.269 32.924 31.823 -0.280 0.000 0.991 336 V HN 0.495 nan 8.190 nan 0.000 0.460 337 S N 2.863 118.520 115.700 -0.071 0.000 2.446 337 S HA 0.074 4.538 4.470 -0.010 0.000 0.225 337 S C 0.712 175.258 174.600 -0.089 0.000 1.016 337 S CA 0.363 58.528 58.200 -0.059 0.000 0.943 337 S CB 0.061 63.246 63.200 -0.025 0.000 0.786 337 S HN 0.966 nan 8.310 nan 0.000 0.508 338 S N 0.482 116.119 115.700 -0.105 0.000 2.537 338 S HA 0.657 5.121 4.470 -0.010 0.000 0.271 338 S C -3.422 171.057 174.600 -0.201 0.000 1.148 338 S CA -1.382 56.727 58.200 -0.151 0.000 0.868 338 S CB 1.870 65.010 63.200 -0.101 0.000 1.115 338 S HN 0.119 nan 8.310 nan 0.000 0.461 339 P HA 0.314 nan 4.420 nan 0.000 0.293 339 P C -1.008 176.056 177.300 -0.394 0.000 1.304 339 P CA -0.263 62.596 63.100 -0.403 0.000 0.767 339 P CB 0.332 31.646 31.700 -0.643 0.000 1.247 340 D N -0.127 120.116 120.400 -0.262 0.000 2.358 340 D HA 0.064 4.698 4.640 -0.010 0.000 0.258 340 D C 0.659 176.825 176.300 -0.224 0.000 1.223 340 D CA 0.130 54.008 54.000 -0.203 0.000 0.886 340 D CB -0.321 40.446 40.800 -0.056 0.000 1.120 340 D HN 0.173 nan 8.370 nan 0.000 0.482 341 L N 2.998 123.931 121.223 -0.482 0.000 2.629 341 L HA 0.123 4.457 4.340 -0.010 0.000 0.230 341 L C 0.659 177.534 176.870 0.008 0.000 1.151 341 L CA 0.026 54.566 54.840 -0.499 0.000 0.924 341 L CB -0.153 41.035 42.059 -1.451 0.000 1.137 341 L HN 0.288 nan 8.230 nan 0.000 0.457 342 T N 1.872 116.558 114.554 0.219 0.000 2.727 342 T HA 0.250 4.594 4.350 -0.010 0.000 0.295 342 T C -2.164 172.678 174.700 0.237 0.000 0.915 342 T CA -0.998 61.344 62.100 0.404 0.000 1.066 342 T CB 0.797 69.873 68.868 0.346 0.000 0.891 342 T HN -0.060 nan 8.240 nan 0.000 0.516 343 P HA 0.326 nan 4.420 nan 0.000 0.272 343 P C -0.465 176.939 177.300 0.174 0.000 1.223 343 P CA -0.584 62.623 63.100 0.178 0.000 0.784 343 P CB 0.527 32.316 31.700 0.148 0.000 0.923 344 K N 2.567 123.083 120.400 0.194 0.000 2.413 344 K HA 0.335 4.649 4.320 -0.010 0.000 0.257 344 K C -0.325 176.397 176.600 0.204 0.000 0.946 344 K CA -0.436 55.951 56.287 0.167 0.000 0.823 344 K CB -0.162 32.431 32.500 0.155 0.000 1.109 344 K HN 0.337 nan 8.250 nan 0.000 0.427 345 N N 3.266 122.043 118.700 0.127 0.000 2.714 345 N HA -0.201 4.533 4.740 -0.010 0.000 0.250 345 N C 0.267 175.786 175.510 0.015 0.000 1.117 345 N CA 1.606 54.726 53.050 0.116 0.000 0.719 345 N CB -1.366 37.262 38.487 0.235 0.000 1.081 345 N HN 1.106 nan 8.380 nan 0.000 0.557 346 G N -2.330 106.444 108.800 -0.043 0.000 2.147 346 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.244 346 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.244 346 G C -0.249 174.422 174.900 -0.381 0.000 1.005 346 G CA 0.489 45.461 45.100 -0.213 0.000 0.713 346 G HN 0.423 nan 8.290 nan 0.000 0.515 347 W N -1.699 119.704 121.300 0.172 0.000 2.950 347 W HA 0.760 5.420 4.660 -0.000 0.000 0.340 347 W C -0.587 176.053 176.519 0.201 0.000 1.139 347 W CA -1.352 56.096 57.345 0.171 0.000 1.188 347 W CB 1.656 31.159 29.460 0.072 0.000 1.426 347 W HN 0.082 nan 8.180 nan 0.000 0.531 348 L N 3.519 125.039 121.223 0.494 0.000 2.415 348 L HA 0.338 4.672 4.340 -0.010 0.000 0.268 348 L C -0.535 176.448 176.870 0.188 0.000 0.984 348 L CA -0.702 54.307 54.840 0.282 0.000 0.853 348 L CB 0.421 42.633 42.059 0.255 0.000 1.215 348 L HN 0.314 nan 8.230 nan 0.000 0.419 349 D N 2.923 123.396 120.400 0.121 0.000 2.449 349 D HA 0.157 4.791 4.640 -0.010 0.000 0.236 349 D C 0.452 176.755 176.300 0.004 0.000 1.149 349 D CA 0.200 54.236 54.000 0.060 0.000 0.878 349 D CB 1.075 41.913 40.800 0.063 0.000 1.198 349 D HN 0.646 nan 8.370 nan 0.000 0.446 350 A N 2.612 125.432 122.820 -0.000 0.000 2.573 350 A HA 0.003 4.317 4.320 -0.010 0.000 0.250 350 A C -0.085 177.603 177.584 0.174 0.000 1.049 350 A CA 0.149 52.199 52.037 0.022 0.000 0.767 350 A CB -0.513 18.430 19.000 -0.095 0.000 0.965 350 A HN 0.286 nan 8.150 nan 0.000 0.514 351 F N 1.655 121.742 119.950 0.228 0.000 2.471 351 F HA 0.330 4.852 4.527 -0.009 0.000 0.353 351 F C 1.589 177.567 175.800 0.296 0.000 1.113 351 F CA -0.112 57.950 58.000 0.104 0.000 1.262 351 F CB 0.882 39.845 39.000 -0.061 0.000 1.146 351 F HN 0.643 nan 8.300 nan 0.000 0.578 352 R N 0.263 121.003 120.500 0.401 0.000 2.509 352 R HA 0.141 4.475 4.340 -0.010 0.000 0.297 352 R C -0.007 176.391 176.300 0.164 0.000 0.951 352 R CA -0.448 55.828 56.100 0.293 0.000 1.103 352 R CB 0.518 30.942 30.300 0.206 0.000 1.283 352 R HN 0.344 nan 8.270 nan 0.000 0.534 353 K N 1.495 121.977 120.400 0.136 0.000 2.168 353 K HA 0.202 4.516 4.320 -0.010 0.000 0.258 353 K C -2.489 174.111 176.600 -0.001 0.000 1.010 353 K CA -2.088 54.222 56.287 0.038 0.000 0.929 353 K CB 0.119 32.613 32.500 -0.010 0.000 0.998 353 K HN -0.225 nan 8.250 nan 0.000 0.479 354 P HA -0.021 nan 4.420 nan 0.000 0.265 354 P C 0.288 177.505 177.300 -0.137 0.000 1.187 354 P CA 1.063 64.113 63.100 -0.082 0.000 0.766 354 P CB 0.472 32.127 31.700 -0.074 0.000 0.820 355 G N 2.007 110.717 108.800 -0.151 0.000 2.574 355 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.286 355 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.286 355 G C 0.822 175.554 174.900 -0.280 0.000 1.212 355 G CA 0.182 45.170 45.100 -0.187 0.000 0.979 355 G HN 0.490 nan 8.290 nan 0.000 0.557 356 L N 2.008 123.075 121.223 -0.260 0.000 2.465 356 L HA 0.286 4.620 4.340 -0.010 0.000 0.224 356 L C 2.522 179.438 176.870 0.075 0.000 1.145 356 L CA 1.286 56.073 54.840 -0.089 0.000 0.834 356 L CB -0.606 41.497 42.059 0.075 0.000 0.944 356 L HN 2.054 nan 8.230 nan 0.000 0.451 357 G N 0.276 108.974 108.800 -0.169 0.000 2.159 357 G HA2 -0.316 3.638 3.960 -0.010 0.000 0.256 357 G HA3 -0.316 3.638 3.960 -0.010 0.000 0.256 357 G C 0.172 174.987 174.900 -0.140 0.000 0.977 357 G CA 0.326 45.379 45.100 -0.079 0.000 0.652 357 G HN 0.344 nan 8.290 nan 0.000 0.531 358 F N -0.894 119.018 119.950 -0.064 0.000 2.457 358 F HA 0.931 5.452 4.527 -0.010 0.000 0.330 358 F C 0.005 175.754 175.800 -0.085 0.000 1.069 358 F CA -1.982 55.945 58.000 -0.122 0.000 1.009 358 F CB 1.044 39.972 39.000 -0.121 0.000 1.276 358 F HN 0.008 nan 8.300 nan 0.000 0.492 359 Q N 1.753 121.702 119.800 0.247 0.000 2.356 359 Q HA 0.511 4.845 4.340 -0.010 0.000 0.270 359 Q C -1.081 175.017 176.000 0.164 0.000 1.058 359 Q CA -0.578 55.318 55.803 0.154 0.000 0.802 359 Q CB 2.879 31.640 28.738 0.038 0.000 1.303 359 Q HN 0.768 nan 8.270 nan 0.000 0.444 360 L N 0.892 122.205 121.223 0.150 0.000 2.343 360 L HA 0.613 4.947 4.340 -0.010 0.000 0.275 360 L C 0.255 177.141 176.870 0.027 0.000 1.056 360 L CA -1.004 53.874 54.840 0.062 0.000 0.804 360 L CB 1.416 43.515 42.059 0.067 0.000 1.203 360 L HN 0.618 nan 8.230 nan 0.000 0.440 361 A N 1.929 124.751 122.820 0.003 0.000 2.666 361 A HA 0.189 4.503 4.320 -0.010 0.000 0.312 361 A C 1.048 178.637 177.584 0.009 0.000 1.471 361 A CA -0.492 51.547 52.037 0.005 0.000 1.134 361 A CB -0.104 18.896 19.000 0.000 0.000 1.129 361 A HN 0.808 nan 8.150 nan 0.000 0.539 362 E N 2.027 122.235 120.200 0.014 0.000 2.114 362 E HA -0.266 4.078 4.350 -0.010 0.000 0.199 362 E C 1.369 177.976 176.600 0.012 0.000 1.008 362 E CA 1.901 58.310 56.400 0.015 0.000 0.810 362 E CB -0.169 29.540 29.700 0.015 0.000 0.739 362 E HN 0.936 nan 8.360 nan 0.000 0.456 363 D N 0.623 121.030 120.400 0.011 0.000 2.144 363 D HA -0.160 4.474 4.640 -0.010 0.000 0.200 363 D C 2.222 178.529 176.300 0.012 0.000 0.978 363 D CA 0.697 54.703 54.000 0.011 0.000 0.833 363 D CB -0.651 40.155 40.800 0.010 0.000 0.961 363 D HN 0.239 nan 8.370 nan 0.000 0.470 364 L N 0.452 121.682 121.223 0.012 0.000 2.156 364 L HA -0.092 4.242 4.340 -0.010 0.000 0.208 364 L C 2.805 179.683 176.870 0.013 0.000 1.095 364 L CA 0.427 55.275 54.840 0.013 0.000 0.770 364 L CB -0.203 41.863 42.059 0.013 0.000 0.914 364 L HN -0.068 nan 8.230 nan 0.000 0.439 365 V N 0.178 120.098 119.914 0.010 0.000 2.358 365 V HA -0.260 3.854 4.120 -0.010 0.000 0.246 365 V C 2.785 178.888 176.094 0.015 0.000 1.047 365 V CA 1.762 64.067 62.300 0.008 0.000 1.035 365 V CB -0.867 30.959 31.823 0.005 0.000 0.658 365 V HN 0.464 nan 8.190 nan 0.000 0.452 366 A N -0.291 122.538 122.820 0.016 0.000 1.908 366 A HA -0.260 4.054 4.320 -0.010 0.000 0.218 366 A C 2.174 179.773 177.584 0.024 0.000 1.181 366 A CA 1.979 54.028 52.037 0.019 0.000 0.627 366 A CB -0.476 18.534 19.000 0.016 0.000 0.818 366 A HN 0.631 nan 8.150 nan 0.000 0.445 367 E N -0.800 119.413 120.200 0.022 0.000 2.106 367 E HA -0.092 4.252 4.350 -0.010 0.000 0.192 367 E C 2.127 178.748 176.600 0.034 0.000 0.984 367 E CA 0.669 57.083 56.400 0.024 0.000 0.806 367 E CB -0.331 29.381 29.700 0.019 0.000 0.750 367 E HN 0.623 nan 8.360 nan 0.000 0.458 368 G N 1.233 110.054 108.800 0.035 0.000 2.418 368 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.217 368 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.217 368 G C 1.297 176.240 174.900 0.072 0.000 1.158 368 G CA 0.544 45.672 45.100 0.047 0.000 0.771 368 G HN 0.201 nan 8.290 nan 0.000 0.545 369 E N 0.116 120.353 120.200 0.061 0.000 2.106 369 E HA -0.034 4.310 4.350 -0.010 0.000 0.192 369 E C 2.745 179.415 176.600 0.117 0.000 0.984 369 E CA 0.543 56.996 56.400 0.089 0.000 0.806 369 E CB -0.241 29.490 29.700 0.051 0.000 0.750 369 E HN 0.397 nan 8.360 nan 0.000 0.458 370 G N 1.326 110.169 108.800 0.071 0.000 2.418 370 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.217 370 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.217 370 G C 1.534 176.464 174.900 0.050 0.000 1.158 370 G CA 0.384 45.515 45.100 0.051 0.000 0.771 370 G HN 0.096 nan 8.290 nan 0.000 0.545 371 R N -0.996 119.541 120.500 0.061 0.000 2.081 371 R HA -0.093 4.241 4.340 -0.010 0.000 0.235 371 R C 2.304 178.641 176.300 0.063 0.000 1.131 371 R CA 1.288 57.418 56.100 0.051 0.000 0.960 371 R CB -0.629 29.704 30.300 0.055 0.000 0.856 371 R HN 0.491 nan 8.270 nan 0.000 0.436 372 Y N 1.658 121.960 120.300 0.003 0.000 2.128 372 Y HA -0.251 4.293 4.550 -0.010 0.000 0.284 372 Y C 2.356 178.256 175.900 -0.000 0.000 1.154 372 Y CA 1.333 59.435 58.100 0.003 0.000 1.149 372 Y CB -0.538 37.923 38.460 0.001 0.000 0.976 372 Y HN 0.052 nan 8.280 nan 0.000 0.505 373 A N 0.605 123.381 122.820 -0.072 0.000 1.908 373 A HA -0.174 4.140 4.320 -0.010 0.000 0.218 373 A C 2.460 179.946 177.584 -0.163 0.000 1.181 373 A CA 2.213 54.164 52.037 -0.142 0.000 0.627 373 A CB -1.572 17.421 19.000 -0.012 0.000 0.818 373 A HN 0.654 nan 8.150 nan 0.000 0.445 374 A N 0.365 123.125 122.820 -0.099 0.000 1.877 374 A HA -0.116 4.198 4.320 -0.010 0.000 0.216 374 A C 2.489 180.008 177.584 -0.109 0.000 1.186 374 A CA 2.434 54.424 52.037 -0.078 0.000 0.620 374 A CB -1.145 17.832 19.000 -0.038 0.000 0.822 374 A HN 1.160 nan 8.150 nan 0.000 0.443 375 S N -0.808 114.808 115.700 -0.140 0.000 2.465 375 S HA -0.119 4.345 4.470 -0.010 0.000 0.241 375 S C 1.531 176.018 174.600 -0.188 0.000 1.000 375 S CA 1.071 59.188 58.200 -0.138 0.000 0.964 375 S CB -0.285 62.844 63.200 -0.119 0.000 0.763 375 S HN 0.472 nan 8.310 nan 0.000 0.512 376 R N 1.464 121.804 120.500 -0.268 0.000 2.334 376 R HA 0.180 4.515 4.340 -0.010 0.000 0.216 376 R C 1.974 178.194 176.300 -0.133 0.000 0.905 376 R CA 0.811 56.769 56.100 -0.237 0.000 1.064 376 R CB -0.618 29.475 30.300 -0.344 0.000 1.046 376 R HN 0.928 nan 8.270 nan 0.000 0.508 377 E N 0.317 120.455 120.200 -0.104 0.000 2.110 377 E HA -0.085 4.259 4.350 -0.010 0.000 0.193 377 E C 1.109 177.679 176.600 -0.050 0.000 0.988 377 E CA 1.005 57.366 56.400 -0.066 0.000 0.804 377 E CB -0.375 29.294 29.700 -0.052 0.000 0.745 377 E HN 0.106 nan 8.360 nan 0.000 0.458 378 G N 0.000 108.770 108.800 -0.049 0.000 5.446 378 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 378 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 378 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925