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 1af0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATTGYDAVDD LLHYHERGNG IQINGKDSFS NEQAGLFITR ENQTWNGYKV DATA SEQUENCE FGQPVKLTFS FPDYKFSSTN VAGDTGLSKF SAEQQQQAKL SLQSWADVAN DATA SEQUENCE ITFTEVAAGQ KANITFGNYS QDRPGHYDYG TQAYAFLPNT IWQGQDLGGQ DATA SEQUENCE TWYNVNQSNV KHPATEDYGR QTFTHEIGHA LGLSHPGDYN AGEGDPTYND DATA SEQUENCE VTYAEDTRQF SLMSYWSETN TGGDNGGHYA AAPLLDDIAA IQHLYGANLS DATA SEQUENCE TRTGDTVYGF NSNTGRDFLS TTSNSQKVIF AAWDAGGNDT FDFSGYTANQ DATA SEQUENCE RINLNEKSFS DVGGLKGNVS IAAGVTIENA IGGSGNDVIV GNAANNVLKG DATA SEQUENCE GAGNDVLFGG GGADELWGGA GKDIFVFSAA SDSAPGASDW IRDFQKGIDK DATA SEQUENCE IDLSFFDKEA NSSSFIHFVD HFSGTAGEAL LSYNASSNVT DLSVNIGGHQ DATA SEQUENCE APDFLVKIVG QVDVATDFIV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.617 177.584 0.054 0.000 1.274 2 A CA 0.000 52.069 52.037 0.054 0.000 0.836 2 A CB 0.000 19.037 19.000 0.062 0.000 0.831 3 T N 2.698 117.282 114.554 0.050 0.000 3.145 3 T HA 0.560 4.913 4.350 0.004 0.000 0.362 3 T C 0.526 175.260 174.700 0.056 0.000 1.340 3 T CA 0.714 62.839 62.100 0.042 0.000 1.069 3 T CB -0.526 68.356 68.868 0.024 0.000 1.129 3 T HN 1.165 nan 8.240 nan 0.000 0.585 4 T N 0.747 115.348 114.554 0.078 0.000 2.937 4 T HA 0.594 4.946 4.350 0.004 0.000 0.283 4 T C 1.743 176.497 174.700 0.090 0.000 1.012 4 T CA -0.213 61.951 62.100 0.107 0.000 0.997 4 T CB 1.282 70.251 68.868 0.168 0.000 1.136 4 T HN 0.263 nan 8.240 nan 0.000 0.551 5 G N -0.724 108.145 108.800 0.114 0.000 2.422 5 G HA2 -0.182 3.780 3.960 0.004 0.000 0.218 5 G HA3 -0.182 3.780 3.960 0.004 0.000 0.218 5 G C 1.152 176.102 174.900 0.084 0.000 1.146 5 G CA 0.606 45.755 45.100 0.082 0.000 0.769 5 G HN 0.787 nan 8.290 nan 0.000 0.547 6 Y N 1.945 122.273 120.300 0.046 0.000 2.207 6 Y HA -0.130 4.422 4.550 0.003 0.000 0.287 6 Y C 2.365 178.257 175.900 -0.013 0.000 1.156 6 Y CA 1.716 59.826 58.100 0.017 0.000 1.182 6 Y CB -0.080 38.432 38.460 0.086 0.000 0.979 6 Y HN 0.181 nan 8.280 nan 0.000 0.521 7 D N -0.102 120.271 120.400 -0.046 0.000 2.117 7 D HA -0.183 4.459 4.640 0.004 0.000 0.197 7 D C 2.289 178.476 176.300 -0.188 0.000 0.987 7 D CA 1.483 55.411 54.000 -0.119 0.000 0.829 7 D CB -0.516 40.279 40.800 -0.008 0.000 0.961 7 D HN 0.470 nan 8.370 nan 0.000 0.460 8 A N 0.608 123.342 122.820 -0.142 0.000 1.933 8 A HA -0.120 4.202 4.320 0.004 0.000 0.218 8 A C 2.555 180.010 177.584 -0.214 0.000 1.175 8 A CA 1.074 53.025 52.037 -0.144 0.000 0.628 8 A CB -0.646 18.298 19.000 -0.093 0.000 0.814 8 A HN 0.141 nan 8.150 nan 0.000 0.444 9 V N 0.401 120.134 119.914 -0.301 0.000 2.307 9 V HA -0.243 3.879 4.120 0.004 0.000 0.245 9 V C 2.366 178.169 176.094 -0.485 0.000 1.045 9 V CA 2.445 64.494 62.300 -0.418 0.000 1.024 9 V CB -0.775 30.699 31.823 -0.582 0.000 0.651 9 V HN 0.707 nan 8.190 nan 0.000 0.449 10 D N -0.005 120.018 120.400 -0.629 0.000 2.123 10 D HA -0.216 4.426 4.640 0.004 0.000 0.196 10 D C 1.791 178.011 176.300 -0.132 0.000 0.992 10 D CA 1.508 55.247 54.000 -0.435 0.000 0.833 10 D CB -0.140 40.372 40.800 -0.480 0.000 0.954 10 D HN 0.388 nan 8.370 nan 0.000 0.455 11 D N -0.492 119.818 120.400 -0.149 0.000 2.097 11 D HA -0.142 4.501 4.640 0.004 0.000 0.195 11 D C 2.028 178.279 176.300 -0.081 0.000 0.989 11 D CA 0.539 54.493 54.000 -0.077 0.000 0.827 11 D CB -0.425 40.303 40.800 -0.119 0.000 0.966 11 D HN 0.229 nan 8.370 nan 0.000 0.456 12 L N 0.558 121.690 121.223 -0.152 0.000 2.141 12 L HA -0.049 4.293 4.340 0.004 0.000 0.209 12 L C 2.115 178.964 176.870 -0.035 0.000 1.094 12 L CA 1.163 55.927 54.840 -0.126 0.000 0.763 12 L CB -0.399 41.581 42.059 -0.131 0.000 0.908 12 L HN 0.028 nan 8.230 nan 0.000 0.437 13 L N -1.392 119.741 121.223 -0.151 0.000 2.201 13 L HA -0.184 4.158 4.340 0.004 0.000 0.212 13 L C 1.298 178.003 176.870 -0.275 0.000 1.105 13 L CA 0.948 55.646 54.840 -0.236 0.000 0.775 13 L CB -0.413 41.396 42.059 -0.417 0.000 0.913 13 L HN 0.401 nan 8.230 nan 0.000 0.440 14 H N -2.858 116.239 119.070 0.045 0.000 2.505 14 H HA 0.079 4.637 4.556 0.003 0.000 0.289 14 H C -0.420 174.995 175.328 0.145 0.000 1.052 14 H CA -0.498 55.597 56.048 0.077 0.000 1.156 14 H CB 0.202 29.982 29.762 0.029 0.000 1.507 14 H HN 0.037 nan 8.280 nan 0.000 0.548 15 Y N 1.947 122.294 120.300 0.078 0.000 2.465 15 Y HA 0.008 4.560 4.550 0.004 0.000 0.331 15 Y C 0.420 176.403 175.900 0.138 0.000 1.102 15 Y CA -0.470 57.653 58.100 0.038 0.000 1.358 15 Y CB -0.278 38.235 38.460 0.089 0.000 1.213 15 Y HN 0.422 nan 8.280 nan 0.000 0.525 16 H N 3.759 122.828 119.070 -0.003 0.000 2.692 16 H HA -0.205 4.353 4.556 0.003 0.000 0.316 16 H C -0.007 175.410 175.328 0.149 0.000 1.176 16 H CA 0.949 56.989 56.048 -0.012 0.000 1.142 16 H CB -1.002 28.656 29.762 -0.175 0.000 1.475 16 H HN 0.736 nan 8.280 nan 0.000 0.423 17 E N 1.259 121.582 120.200 0.204 0.000 2.404 17 E HA 0.278 4.630 4.350 0.004 0.000 0.261 17 E C 1.232 177.941 176.600 0.182 0.000 1.074 17 E CA -0.024 56.497 56.400 0.202 0.000 0.917 17 E CB 1.252 31.060 29.700 0.181 0.000 0.965 17 E HN 0.540 nan 8.360 nan 0.000 0.433 18 R N -0.023 120.578 120.500 0.169 0.000 2.795 18 R HA 0.655 4.997 4.340 0.004 0.000 0.268 18 R C 0.198 176.565 176.300 0.111 0.000 1.041 18 R CA -0.356 55.827 56.100 0.137 0.000 0.927 18 R CB 0.779 31.171 30.300 0.152 0.000 1.235 18 R HN 0.687 nan 8.270 nan 0.000 0.463 19 G N 0.905 109.766 108.800 0.100 0.000 2.598 19 G HA2 -0.344 3.618 3.960 0.004 0.000 0.244 19 G HA3 -0.344 3.618 3.960 0.004 0.000 0.244 19 G C -0.531 174.407 174.900 0.063 0.000 1.302 19 G CA -0.021 45.126 45.100 0.078 0.000 0.903 19 G HN 1.092 nan 8.290 nan 0.000 0.575 20 N N -0.013 118.711 118.700 0.041 0.000 2.689 20 N HA -0.078 4.664 4.740 0.004 0.000 0.263 20 N C 1.288 176.820 175.510 0.037 0.000 0.987 20 N CA 2.246 55.316 53.050 0.033 0.000 0.782 20 N CB -1.516 36.996 38.487 0.042 0.000 0.903 20 N HN 2.708 nan 8.380 nan 0.000 0.547 21 G N -0.362 108.460 108.800 0.037 0.000 2.338 21 G HA2 -0.304 3.658 3.960 0.004 0.000 0.296 21 G HA3 -0.304 3.658 3.960 0.004 0.000 0.296 21 G C 0.177 175.102 174.900 0.041 0.000 1.040 21 G CA 0.436 45.559 45.100 0.038 0.000 1.004 21 G HN 0.662 nan 8.290 nan 0.000 0.509 22 I N -0.833 119.769 120.570 0.053 0.000 2.676 22 I HA 0.471 4.643 4.170 0.004 0.000 0.309 22 I C 0.444 176.587 176.117 0.043 0.000 0.990 22 I CA -0.647 60.682 61.300 0.048 0.000 1.168 22 I CB 1.832 39.868 38.000 0.060 0.000 1.343 22 I HN 0.143 nan 8.210 nan 0.000 0.482 23 Q N 4.608 124.426 119.800 0.030 0.000 2.274 23 Q HA 0.575 4.917 4.340 0.004 0.000 0.268 23 Q C -1.511 174.498 176.000 0.015 0.000 1.015 23 Q CA -0.515 55.300 55.803 0.019 0.000 0.775 23 Q CB 3.022 31.766 28.738 0.010 0.000 1.256 23 Q HN 0.485 nan 8.270 nan 0.000 0.442 24 I N 1.920 122.497 120.570 0.013 0.000 2.569 24 I HA 0.268 4.440 4.170 0.004 0.000 0.296 24 I C 0.116 176.245 176.117 0.021 0.000 1.028 24 I CA -0.581 60.732 61.300 0.021 0.000 1.082 24 I CB 1.735 39.757 38.000 0.037 0.000 1.264 24 I HN 0.758 nan 8.210 nan 0.000 0.429 25 N N 3.629 122.347 118.700 0.031 0.000 2.708 25 N HA -0.218 4.524 4.740 0.004 0.000 0.249 25 N C 0.867 176.374 175.510 -0.005 0.000 1.097 25 N CA 0.559 53.635 53.050 0.043 0.000 0.710 25 N CB -0.764 37.811 38.487 0.146 0.000 1.032 25 N HN 1.188 nan 8.380 nan 0.000 0.551 26 G N -1.129 107.661 108.800 -0.016 0.000 2.168 26 G HA2 -0.360 3.602 3.960 0.004 0.000 0.257 26 G HA3 -0.360 3.602 3.960 0.004 0.000 0.257 26 G C -0.102 174.763 174.900 -0.057 0.000 0.997 26 G CA 0.885 45.965 45.100 -0.033 0.000 0.708 26 G HN 0.375 nan 8.290 nan 0.000 0.520 27 K N 0.048 120.410 120.400 -0.063 0.000 2.395 27 K HA 0.436 4.758 4.320 0.004 0.000 0.247 27 K C -0.725 175.836 176.600 -0.064 0.000 0.973 27 K CA -1.029 55.199 56.287 -0.098 0.000 0.828 27 K CB 1.381 33.775 32.500 -0.177 0.000 1.272 27 K HN 0.031 nan 8.250 nan 0.000 0.439 28 D N 0.963 121.322 120.400 -0.069 0.000 2.414 28 D HA 0.006 4.648 4.640 0.004 0.000 0.242 28 D C -0.058 176.236 176.300 -0.010 0.000 1.129 28 D CA 0.516 54.511 54.000 -0.007 0.000 0.885 28 D CB 0.869 41.697 40.800 0.045 0.000 1.198 28 D HN 0.287 nan 8.370 nan 0.000 0.437 29 S N 1.967 117.714 115.700 0.078 0.000 2.480 29 S HA 0.477 4.949 4.470 0.004 0.000 0.286 29 S C -0.925 173.841 174.600 0.277 0.000 1.180 29 S CA -0.675 57.588 58.200 0.105 0.000 1.075 29 S CB 0.165 63.414 63.200 0.082 0.000 0.996 29 S HN 0.156 nan 8.310 nan 0.000 0.487 30 F N 2.655 122.576 119.950 -0.048 0.000 2.458 30 F HA 0.498 5.028 4.527 0.005 0.000 0.330 30 F C 1.130 176.863 175.800 -0.112 0.000 1.082 30 F CA -1.487 56.408 58.000 -0.175 0.000 0.995 30 F CB 1.736 40.429 39.000 -0.512 0.000 1.170 30 F HN 0.741 nan 8.300 nan 0.000 0.478 31 S N 1.290 117.021 115.700 0.050 0.000 2.634 31 S HA 0.102 4.574 4.470 0.004 0.000 0.261 31 S C 1.231 175.860 174.600 0.050 0.000 1.271 31 S CA -0.321 57.909 58.200 0.050 0.000 0.985 31 S CB 0.484 63.688 63.200 0.008 0.000 0.968 31 S HN 0.761 nan 8.310 nan 0.000 0.568 32 N N 0.621 119.377 118.700 0.094 0.000 2.104 32 N HA -0.217 4.525 4.740 0.004 0.000 0.190 32 N C 1.263 176.799 175.510 0.043 0.000 1.024 32 N CA 1.770 54.889 53.050 0.115 0.000 0.853 32 N CB -0.225 38.344 38.487 0.138 0.000 1.008 32 N HN 0.686 nan 8.380 nan 0.000 0.424 33 E N 0.876 121.073 120.200 -0.005 0.000 2.051 33 E HA -0.153 4.199 4.350 0.004 0.000 0.192 33 E C 2.155 178.672 176.600 -0.138 0.000 0.991 33 E CA 1.152 57.512 56.400 -0.066 0.000 0.799 33 E CB -0.327 29.330 29.700 -0.071 0.000 0.748 33 E HN 0.453 nan 8.360 nan 0.000 0.449 34 Q N -0.164 119.526 119.800 -0.183 0.000 2.050 34 Q HA -0.120 4.222 4.340 0.004 0.000 0.202 34 Q C 2.210 178.071 176.000 -0.233 0.000 0.980 34 Q CA 1.474 57.078 55.803 -0.331 0.000 0.840 34 Q CB -0.241 28.145 28.738 -0.587 0.000 0.898 34 Q HN 0.324 nan 8.270 nan 0.000 0.424 35 A N 0.667 123.413 122.820 -0.122 0.000 1.902 35 A HA -0.141 4.181 4.320 0.004 0.000 0.217 35 A C 2.266 179.893 177.584 0.072 0.000 1.181 35 A CA 1.707 53.712 52.037 -0.053 0.000 0.623 35 A CB -1.246 17.780 19.000 0.042 0.000 0.818 35 A HN 0.510 nan 8.150 nan 0.000 0.443 36 G N -0.324 108.491 108.800 0.025 0.000 2.422 36 G HA2 -0.158 3.804 3.960 0.004 0.000 0.218 36 G HA3 -0.158 3.804 3.960 0.004 0.000 0.218 36 G C 1.542 176.397 174.900 -0.076 0.000 1.146 36 G CA 1.071 46.178 45.100 0.011 0.000 0.769 36 G HN 0.442 nan 8.290 nan 0.000 0.547 37 L N -1.175 119.944 121.223 -0.172 0.000 2.109 37 L HA 0.131 4.473 4.340 0.004 0.000 0.207 37 L C 2.504 179.327 176.870 -0.079 0.000 1.086 37 L CA 0.494 55.174 54.840 -0.266 0.000 0.760 37 L CB -0.316 41.544 42.059 -0.332 0.000 0.910 37 L HN 0.189 nan 8.230 nan 0.000 0.437 38 F N 0.644 120.536 119.950 -0.097 0.000 2.234 38 F HA -0.130 4.398 4.527 0.003 0.000 0.299 38 F C 2.206 178.048 175.800 0.069 0.000 1.087 38 F CA 1.237 59.252 58.000 0.025 0.000 1.340 38 F CB -0.053 39.039 39.000 0.154 0.000 1.031 38 F HN -0.096 nan 8.300 nan 0.000 0.500 39 I N -0.345 120.318 120.570 0.154 0.000 2.614 39 I HA -0.204 3.968 4.170 0.004 0.000 0.258 39 I C 1.480 177.589 176.117 -0.013 0.000 1.189 39 I CA 1.564 62.925 61.300 0.103 0.000 1.462 39 I CB -0.531 37.575 38.000 0.178 0.000 1.092 39 I HN 0.200 nan 8.210 nan 0.000 0.442 40 T N -2.222 112.306 114.554 -0.042 0.000 3.243 40 T HA 0.139 4.491 4.350 0.004 0.000 0.264 40 T C 1.518 176.178 174.700 -0.067 0.000 1.000 40 T CA -0.629 61.448 62.100 -0.038 0.000 0.901 40 T CB -0.293 68.581 68.868 0.010 0.000 1.083 40 T HN 0.396 nan 8.240 nan 0.000 0.559 41 R N 0.949 121.349 120.500 -0.165 0.000 2.303 41 R HA -0.014 4.329 4.340 0.004 0.000 0.225 41 R C 1.168 177.413 176.300 -0.091 0.000 1.114 41 R CA 0.904 56.889 56.100 -0.191 0.000 1.007 41 R CB -0.381 29.656 30.300 -0.438 0.000 0.861 41 R HN 0.230 nan 8.270 nan 0.000 0.471 42 E N 1.164 121.329 120.200 -0.058 0.000 2.427 42 E HA -0.044 4.308 4.350 0.004 0.000 0.196 42 E C -0.005 176.646 176.600 0.085 0.000 1.028 42 E CA 0.123 56.526 56.400 0.005 0.000 0.864 42 E CB -0.143 29.546 29.700 -0.018 0.000 0.813 42 E HN 0.376 nan 8.360 nan 0.000 0.514 43 N N 1.288 120.033 118.700 0.074 0.000 2.708 43 N HA -0.171 4.571 4.740 0.004 0.000 0.251 43 N C -0.546 174.943 175.510 -0.034 0.000 1.123 43 N CA 0.771 53.858 53.050 0.062 0.000 0.739 43 N CB -0.938 37.450 38.487 -0.165 0.000 1.113 43 N HN 0.250 nan 8.380 nan 0.000 0.561 44 Q N 0.452 120.275 119.800 0.038 0.000 2.278 44 Q HA 0.482 4.824 4.340 0.004 0.000 0.257 44 Q C 0.848 176.811 176.000 -0.061 0.000 0.928 44 Q CA -0.010 55.797 55.803 0.006 0.000 0.932 44 Q CB 1.906 30.633 28.738 -0.018 0.000 1.221 44 Q HN 0.431 nan 8.270 nan 0.000 0.434 45 T N -2.568 111.933 114.554 -0.088 0.000 2.883 45 T HA 0.392 4.745 4.350 0.004 0.000 0.296 45 T C 0.066 174.778 174.700 0.021 0.000 1.117 45 T CA -0.745 61.349 62.100 -0.010 0.000 1.006 45 T CB 0.580 69.422 68.868 -0.042 0.000 1.191 45 T HN 0.649 nan 8.240 nan 0.000 0.508 46 W N 0.716 122.140 121.300 0.208 0.000 2.721 46 W HA 0.168 4.829 4.660 0.003 0.000 0.245 46 W C 1.716 178.280 176.519 0.075 0.000 1.276 46 W CA -0.055 57.353 57.345 0.106 0.000 1.342 46 W CB -0.061 29.425 29.460 0.044 0.000 1.135 46 W HN 0.607 nan 8.180 nan 0.000 0.654 47 N N -0.471 118.395 118.700 0.276 0.000 2.280 47 N HA 0.213 4.955 4.740 0.004 0.000 0.192 47 N C 0.592 176.131 175.510 0.047 0.000 1.109 47 N CA 1.202 54.342 53.050 0.150 0.000 0.855 47 N CB 0.675 39.242 38.487 0.133 0.000 0.974 47 N HN 0.057 nan 8.380 nan 0.000 0.482 48 G N 0.143 108.951 108.800 0.014 0.000 2.357 48 G HA2 -0.128 3.834 3.960 0.004 0.000 0.643 48 G HA3 -0.128 3.834 3.960 0.004 0.000 0.643 48 G C -1.570 173.284 174.900 -0.077 0.000 1.358 48 G CA -1.036 44.049 45.100 -0.024 0.000 0.986 48 G HN 0.084 nan 8.290 nan 0.000 0.620 49 Y N 1.888 122.087 120.300 -0.168 0.000 2.544 49 Y HA 0.393 4.944 4.550 0.002 0.000 0.330 49 Y C 1.644 177.361 175.900 -0.304 0.000 1.136 49 Y CA 1.388 59.368 58.100 -0.199 0.000 1.417 49 Y CB 0.377 38.753 38.460 -0.140 0.000 1.229 49 Y HN 0.848 nan 8.280 nan 0.000 0.532 50 K N 2.464 122.244 120.400 -1.033 0.000 3.209 50 K HA -0.151 4.171 4.320 0.004 0.000 0.289 50 K C -0.999 174.868 176.600 -1.221 0.000 1.191 50 K CA 0.756 56.266 56.287 -1.295 0.000 0.851 50 K CB -1.698 30.246 32.500 -0.926 0.000 1.242 50 K HN 0.358 nan 8.250 nan 0.000 0.480 51 V N 2.452 121.814 119.914 -0.919 0.000 2.304 51 V HA 0.345 4.467 4.120 0.004 0.000 0.269 51 V C -0.033 175.722 176.094 -0.567 0.000 1.036 51 V CA -0.254 61.710 62.300 -0.561 0.000 0.840 51 V CB -0.019 31.654 31.823 -0.251 0.000 1.036 51 V HN 0.054 nan 8.190 nan 0.000 0.466 52 F N 1.552 121.371 119.950 -0.217 0.000 2.483 52 F HA 0.758 5.287 4.527 0.002 0.000 0.329 52 F C 1.317 176.990 175.800 -0.212 0.000 1.064 52 F CA -0.612 57.191 58.000 -0.328 0.000 0.986 52 F CB 1.456 40.167 39.000 -0.481 0.000 1.218 52 F HN 0.581 nan 8.300 nan 0.000 0.484 53 G N 0.677 109.471 108.800 -0.011 0.000 2.162 53 G HA2 -0.202 3.760 3.960 0.004 0.000 0.260 53 G HA3 -0.202 3.760 3.960 0.004 0.000 0.260 53 G C -0.075 174.856 174.900 0.051 0.000 0.976 53 G CA -0.271 44.837 45.100 0.012 0.000 0.655 53 G HN 0.474 nan 8.290 nan 0.000 0.533 54 Q N 0.578 120.421 119.800 0.073 0.000 2.235 54 Q HA 0.482 4.824 4.340 0.004 0.000 0.256 54 Q C -2.288 173.815 176.000 0.171 0.000 0.951 54 Q CA -2.017 53.844 55.803 0.097 0.000 0.890 54 Q CB 2.126 30.906 28.738 0.070 0.000 1.279 54 Q HN 0.295 nan 8.270 nan 0.000 0.444 55 P HA 0.176 nan 4.420 nan 0.000 0.272 55 P C -0.610 176.695 177.300 0.009 0.000 1.240 55 P CA -0.211 62.924 63.100 0.058 0.000 0.791 55 P CB 0.956 32.667 31.700 0.020 0.000 0.978 56 V N 1.080 120.916 119.914 -0.130 0.000 3.012 56 V HA 0.394 4.516 4.120 0.004 0.000 0.307 56 V C -1.229 174.693 176.094 -0.287 0.000 1.166 56 V CA -0.848 61.325 62.300 -0.213 0.000 0.974 56 V CB 2.465 34.070 31.823 -0.364 0.000 1.040 56 V HN 0.441 nan 8.190 nan 0.000 0.428 57 K N 6.433 126.690 120.400 -0.238 0.000 2.413 57 K HA 0.695 5.018 4.320 0.004 0.000 0.257 57 K C -1.544 174.895 176.600 -0.268 0.000 0.946 57 K CA -0.515 55.634 56.287 -0.231 0.000 0.823 57 K CB 2.106 34.527 32.500 -0.132 0.000 1.109 57 K HN 0.491 nan 8.250 nan 0.000 0.427 58 L N 1.707 122.750 121.223 -0.301 0.000 2.370 58 L HA 0.491 4.833 4.340 0.004 0.000 0.266 58 L C 0.217 177.063 176.870 -0.041 0.000 1.002 58 L CA -0.947 53.726 54.840 -0.279 0.000 0.818 58 L CB 2.351 44.174 42.059 -0.394 0.000 1.325 58 L HN 0.699 nan 8.230 nan 0.000 0.418 59 T N -1.135 113.375 114.554 -0.074 0.000 2.925 59 T HA 0.785 5.137 4.350 0.004 0.000 0.285 59 T C -0.634 174.099 174.700 0.056 0.000 1.021 59 T CA -0.573 61.517 62.100 -0.017 0.000 1.042 59 T CB 1.732 70.538 68.868 -0.105 0.000 1.037 59 T HN 0.392 nan 8.240 nan 0.000 0.481 60 F N -0.801 119.084 119.950 -0.107 0.000 2.626 60 F HA 0.883 5.411 4.527 0.003 0.000 0.311 60 F C -0.549 175.096 175.800 -0.258 0.000 1.088 60 F CA -0.952 56.937 58.000 -0.186 0.000 0.949 60 F CB 1.544 40.441 39.000 -0.172 0.000 1.322 60 F HN 0.989 nan 8.300 nan 0.000 0.461 61 S N 0.248 115.775 115.700 -0.288 0.000 2.643 61 S HA 0.756 5.228 4.470 0.004 0.000 0.270 61 S C -1.904 172.384 174.600 -0.520 0.000 1.166 61 S CA -0.842 57.092 58.200 -0.443 0.000 0.815 61 S CB 1.538 64.586 63.200 -0.255 0.000 1.139 61 S HN 0.631 nan 8.310 nan 0.000 0.472 62 F N 1.337 121.268 119.950 -0.031 0.000 2.451 62 F HA 0.513 5.043 4.527 0.004 0.000 0.367 62 F C -2.642 173.068 175.800 -0.151 0.000 1.100 62 F CA -1.871 56.090 58.000 -0.065 0.000 1.171 62 F CB 1.058 40.045 39.000 -0.023 0.000 1.405 62 F HN 0.284 nan 8.300 nan 0.000 0.482 63 P HA -0.027 nan 4.420 nan 0.000 0.269 63 P C -0.135 176.899 177.300 -0.444 0.000 1.215 63 P CA -0.119 62.728 63.100 -0.421 0.000 0.780 63 P CB 0.839 32.052 31.700 -0.812 0.000 0.898 64 D N 1.778 122.009 120.400 -0.283 0.000 2.558 64 D HA 0.085 4.727 4.640 0.004 0.000 0.221 64 D C -0.266 175.996 176.300 -0.063 0.000 1.143 64 D CA -0.024 53.914 54.000 -0.103 0.000 1.010 64 D CB -0.304 40.482 40.800 -0.024 0.000 1.068 64 D HN 0.242 nan 8.370 nan 0.000 0.511 65 Y N 1.102 121.504 120.300 0.170 0.000 2.397 65 Y HA 0.088 4.640 4.550 0.003 0.000 0.335 65 Y C 1.347 177.359 175.900 0.186 0.000 1.213 65 Y CA 0.062 58.279 58.100 0.196 0.000 1.391 65 Y CB 0.665 39.292 38.460 0.279 0.000 1.293 65 Y HN -0.107 nan 8.280 nan 0.000 0.557 66 K N 2.834 123.438 120.400 0.340 0.000 2.227 66 K HA 0.091 4.413 4.320 0.004 0.000 0.280 66 K C 0.636 177.390 176.600 0.257 0.000 1.041 66 K CA -0.420 56.023 56.287 0.258 0.000 0.905 66 K CB 0.511 33.124 32.500 0.188 0.000 1.068 66 K HN 0.648 nan 8.250 nan 0.000 0.470 67 F N 2.341 122.374 119.950 0.139 0.000 2.085 67 F HA -0.328 4.201 4.527 0.004 0.000 0.299 67 F C 1.952 177.795 175.800 0.071 0.000 1.096 67 F CA 2.349 60.416 58.000 0.111 0.000 1.227 67 F CB -0.005 39.053 39.000 0.097 0.000 0.983 67 F HN 0.562 nan 8.300 nan 0.000 0.482 68 S N -1.347 114.472 115.700 0.200 0.000 2.561 68 S HA 0.046 4.518 4.470 0.004 0.000 0.225 68 S C 1.024 175.632 174.600 0.013 0.000 0.977 68 S CA 0.194 58.448 58.200 0.091 0.000 0.926 68 S CB -0.555 62.726 63.200 0.135 0.000 0.769 68 S HN 0.181 nan 8.310 nan 0.000 0.533 69 S N 1.769 117.483 115.700 0.023 0.000 2.614 69 S HA 0.442 4.914 4.470 0.004 0.000 0.265 69 S C 0.193 174.741 174.600 -0.086 0.000 1.303 69 S CA -0.259 57.944 58.200 0.004 0.000 1.000 69 S CB 0.860 64.105 63.200 0.075 0.000 0.935 69 S HN 0.395 nan 8.310 nan 0.000 0.551 70 T N 3.045 117.538 114.554 -0.101 0.000 2.824 70 T HA 0.431 4.783 4.350 0.004 0.000 0.282 70 T C -0.116 174.454 174.700 -0.217 0.000 0.993 70 T CA -0.958 61.037 62.100 -0.176 0.000 0.967 70 T CB 0.972 69.752 68.868 -0.146 0.000 0.960 70 T HN 0.727 nan 8.240 nan 0.000 0.441 71 N N 1.189 119.667 118.700 -0.369 0.000 2.447 71 N HA 0.197 4.939 4.740 0.004 0.000 0.271 71 N C 1.672 176.977 175.510 -0.343 0.000 1.226 71 N CA -0.750 52.041 53.050 -0.432 0.000 0.980 71 N CB 0.094 38.007 38.487 -0.956 0.000 1.206 71 N HN 0.341 nan 8.380 nan 0.000 0.558 72 V N -3.335 116.413 119.914 -0.277 0.000 2.527 72 V HA -0.137 3.985 4.120 0.004 0.000 0.255 72 V C 1.624 177.511 176.094 -0.345 0.000 1.081 72 V CA 2.131 64.258 62.300 -0.288 0.000 1.092 72 V CB -1.564 30.074 31.823 -0.308 0.000 0.673 72 V HN 0.773 nan 8.190 nan 0.000 0.470 73 A N -0.527 122.086 122.820 -0.343 0.000 2.275 73 A HA 0.530 4.852 4.320 0.004 0.000 0.212 73 A C 2.032 179.393 177.584 -0.372 0.000 1.201 73 A CA 0.936 52.750 52.037 -0.371 0.000 0.843 73 A CB -0.503 18.223 19.000 -0.457 0.000 0.873 73 A HN 1.809 nan 8.150 nan 0.000 0.492 74 G N -0.627 107.967 108.800 -0.344 0.000 2.175 74 G HA2 -0.187 3.775 3.960 0.004 0.000 0.244 74 G HA3 -0.187 3.775 3.960 0.004 0.000 0.244 74 G C -0.250 174.474 174.900 -0.294 0.000 0.982 74 G CA 0.149 45.079 45.100 -0.282 0.000 0.641 74 G HN 0.476 nan 8.290 nan 0.000 0.527 75 D N 0.267 120.432 120.400 -0.392 0.000 2.329 75 D HA 0.630 5.273 4.640 0.004 0.000 0.246 75 D C 0.558 176.658 176.300 -0.334 0.000 1.111 75 D CA 0.955 54.733 54.000 -0.371 0.000 0.941 75 D CB 1.796 42.250 40.800 -0.577 0.000 1.169 75 D HN 0.189 nan 8.370 nan 0.000 0.441 76 T N -1.985 112.416 114.554 -0.256 0.000 2.626 76 T HA 0.521 4.873 4.350 0.004 0.000 0.279 76 T C -0.045 174.421 174.700 -0.389 0.000 0.983 76 T CA 0.221 62.145 62.100 -0.293 0.000 1.059 76 T CB 0.980 69.694 68.868 -0.255 0.000 1.396 76 T HN 0.539 nan 8.240 nan 0.000 0.519 77 G N 1.324 109.698 108.800 -0.710 0.000 2.272 77 G HA2 -0.152 3.810 3.960 0.004 0.000 0.280 77 G HA3 -0.152 3.810 3.960 0.004 0.000 0.280 77 G C -0.053 174.435 174.900 -0.687 0.000 1.067 77 G CA 0.501 44.717 45.100 -1.473 0.000 0.902 77 G HN 0.702 nan 8.290 nan 0.000 0.500 78 L N 0.249 121.266 121.223 -0.342 0.000 2.436 78 L HA 0.669 5.011 4.340 0.004 0.000 0.265 78 L C 0.926 177.974 176.870 0.297 0.000 1.168 78 L CA 0.242 55.123 54.840 0.069 0.000 0.815 78 L CB 1.327 43.441 42.059 0.091 0.000 1.109 78 L HN 0.629 nan 8.230 nan 0.000 0.462 79 S N 0.486 116.433 115.700 0.411 0.000 2.565 79 S HA 0.367 4.839 4.470 0.004 0.000 0.269 79 S C -1.013 173.885 174.600 0.495 0.000 1.153 79 S CA -1.163 57.296 58.200 0.431 0.000 0.835 79 S CB 2.035 65.454 63.200 0.364 0.000 1.122 79 S HN 0.535 nan 8.310 nan 0.000 0.462 80 K N 0.419 121.054 120.400 0.391 0.000 2.258 80 K HA 0.295 4.617 4.320 0.004 0.000 0.264 80 K C -0.835 175.995 176.600 0.385 0.000 1.007 80 K CA -0.377 56.117 56.287 0.346 0.000 0.941 80 K CB 0.149 32.767 32.500 0.197 0.000 0.966 80 K HN 0.562 nan 8.250 nan 0.000 0.480 81 F N 1.539 121.558 119.950 0.114 0.000 2.518 81 F HA -0.041 4.488 4.527 0.004 0.000 0.359 81 F C 1.280 177.019 175.800 -0.101 0.000 1.118 81 F CA -0.094 57.894 58.000 -0.019 0.000 1.287 81 F CB 0.523 39.434 39.000 -0.147 0.000 1.132 81 F HN 0.512 nan 8.300 nan 0.000 0.587 82 S N 2.357 118.013 115.700 -0.073 0.000 2.641 82 S HA 0.515 4.987 4.470 0.004 0.000 0.261 82 S C 1.143 175.656 174.600 -0.146 0.000 1.257 82 S CA -0.329 57.818 58.200 -0.087 0.000 0.983 82 S CB 0.836 63.974 63.200 -0.102 0.000 0.990 82 S HN 0.738 nan 8.310 nan 0.000 0.572 83 A N 0.082 122.836 122.820 -0.110 0.000 1.902 83 A HA -0.105 4.217 4.320 0.004 0.000 0.217 83 A C 2.156 179.666 177.584 -0.123 0.000 1.181 83 A CA 1.720 53.685 52.037 -0.120 0.000 0.623 83 A CB -1.228 17.729 19.000 -0.071 0.000 0.818 83 A HN 0.994 nan 8.150 nan 0.000 0.443 84 E N -0.339 119.801 120.200 -0.099 0.000 2.106 84 E HA -0.241 4.111 4.350 0.004 0.000 0.192 84 E C 2.102 178.629 176.600 -0.121 0.000 0.984 84 E CA 1.285 57.636 56.400 -0.082 0.000 0.806 84 E CB -0.158 29.521 29.700 -0.035 0.000 0.750 84 E HN 0.776 nan 8.360 nan 0.000 0.458 85 Q N 0.010 119.683 119.800 -0.213 0.000 2.079 85 Q HA -0.168 4.174 4.340 0.004 0.000 0.200 85 Q C 2.308 178.195 176.000 -0.188 0.000 0.974 85 Q CA 1.332 56.957 55.803 -0.298 0.000 0.840 85 Q CB -0.014 28.192 28.738 -0.887 0.000 0.898 85 Q HN 0.374 nan 8.270 nan 0.000 0.430 86 Q N 0.498 120.119 119.800 -0.298 0.000 2.084 86 Q HA -0.236 4.106 4.340 0.004 0.000 0.202 86 Q C 2.204 178.091 176.000 -0.188 0.000 0.978 86 Q CA 1.491 56.987 55.803 -0.513 0.000 0.844 86 Q CB -0.112 28.150 28.738 -0.794 0.000 0.898 86 Q HN 0.378 nan 8.270 nan 0.000 0.426 87 Q N 0.261 119.990 119.800 -0.118 0.000 2.050 87 Q HA -0.236 4.106 4.340 0.004 0.000 0.202 87 Q C 1.966 177.969 176.000 0.006 0.000 0.980 87 Q CA 1.229 57.010 55.803 -0.037 0.000 0.840 87 Q CB 0.094 28.810 28.738 -0.037 0.000 0.898 87 Q HN 0.356 nan 8.270 nan 0.000 0.424 88 Q N -0.166 119.649 119.800 0.025 0.000 2.167 88 Q HA -0.060 4.282 4.340 0.004 0.000 0.202 88 Q C 2.015 178.125 176.000 0.184 0.000 0.970 88 Q CA 1.278 57.125 55.803 0.074 0.000 0.855 88 Q CB -0.285 28.450 28.738 -0.004 0.000 0.911 88 Q HN 0.510 nan 8.270 nan 0.000 0.438 89 A N 1.492 124.426 122.820 0.189 0.000 1.933 89 A HA -0.181 4.141 4.320 0.004 0.000 0.218 89 A C 2.070 179.583 177.584 -0.118 0.000 1.175 89 A CA 1.418 53.447 52.037 -0.013 0.000 0.628 89 A CB -0.281 18.392 19.000 -0.545 0.000 0.814 89 A HN 0.233 nan 8.150 nan 0.000 0.444 90 K N -0.405 119.957 120.400 -0.063 0.000 2.148 90 K HA 0.027 4.349 4.320 0.004 0.000 0.204 90 K C 1.754 178.342 176.600 -0.020 0.000 1.050 90 K CA 1.057 57.295 56.287 -0.082 0.000 0.942 90 K CB -0.303 32.229 32.500 0.053 0.000 0.724 90 K HN 0.471 nan 8.250 nan 0.000 0.446 91 L N 0.427 121.673 121.223 0.038 0.000 2.093 91 L HA -0.147 4.196 4.340 0.004 0.000 0.208 91 L C 2.293 179.215 176.870 0.086 0.000 1.085 91 L CA 0.926 55.816 54.840 0.083 0.000 0.755 91 L CB -0.293 41.824 42.059 0.096 0.000 0.904 91 L HN 0.094 nan 8.230 nan 0.000 0.435 92 S N 0.089 115.833 115.700 0.074 0.000 2.368 92 S HA -0.085 4.388 4.470 0.004 0.000 0.224 92 S C 1.985 176.648 174.600 0.106 0.000 1.029 92 S CA 0.990 59.240 58.200 0.084 0.000 0.988 92 S CB -0.187 63.136 63.200 0.204 0.000 0.838 92 S HN 0.250 nan 8.310 nan 0.000 0.462 93 L N 1.448 122.665 121.223 -0.011 0.000 1.989 93 L HA -0.201 4.141 4.340 0.004 0.000 0.211 93 L C 2.843 179.798 176.870 0.143 0.000 1.071 93 L CA 1.601 56.336 54.840 -0.174 0.000 0.749 93 L CB -0.559 41.038 42.059 -0.769 0.000 0.890 93 L HN 0.378 nan 8.230 nan 0.000 0.431 94 Q N 0.006 119.881 119.800 0.125 0.000 2.135 94 Q HA -0.253 4.090 4.340 0.004 0.000 0.204 94 Q C 2.258 178.402 176.000 0.239 0.000 0.981 94 Q CA 2.214 58.147 55.803 0.217 0.000 0.856 94 Q CB -0.062 28.775 28.738 0.165 0.000 0.902 94 Q HN 0.601 nan 8.270 nan 0.000 0.425 95 S N -1.377 114.422 115.700 0.166 0.000 2.447 95 S HA -0.143 4.330 4.470 0.004 0.000 0.233 95 S C 1.323 175.937 174.600 0.023 0.000 1.006 95 S CA 0.767 59.011 58.200 0.073 0.000 0.957 95 S CB -0.604 62.463 63.200 -0.221 0.000 0.773 95 S HN 0.598 nan 8.310 nan 0.000 0.507 96 W N 1.424 122.823 121.300 0.165 0.000 2.494 96 W HA 0.419 5.081 4.660 0.004 0.000 0.286 96 W C 2.863 179.491 176.519 0.182 0.000 1.218 96 W CA 0.167 57.619 57.345 0.179 0.000 1.313 96 W CB -0.268 29.337 29.460 0.243 0.000 1.105 96 W HN 0.367 nan 8.180 nan 0.000 0.561 97 A N 0.025 123.128 122.820 0.471 0.000 2.067 97 A HA -0.179 4.143 4.320 0.004 0.000 0.219 97 A C 1.500 179.210 177.584 0.210 0.000 1.158 97 A CA 1.898 54.097 52.037 0.269 0.000 0.661 97 A CB -0.616 18.545 19.000 0.268 0.000 0.801 97 A HN 0.109 nan 8.150 nan 0.000 0.452 98 D N -0.431 120.112 120.400 0.239 0.000 2.178 98 D HA -0.112 4.530 4.640 0.004 0.000 0.201 98 D C 2.061 178.502 176.300 0.236 0.000 0.980 98 D CA 1.844 55.994 54.000 0.250 0.000 0.842 98 D CB -0.040 40.934 40.800 0.290 0.000 0.948 98 D HN 0.479 nan 8.370 nan 0.000 0.472 99 V N -2.975 117.004 119.914 0.109 0.000 3.471 99 V HA 0.544 4.667 4.120 0.004 0.000 0.258 99 V C 0.695 176.642 176.094 -0.244 0.000 1.192 99 V CA 0.450 62.621 62.300 -0.214 0.000 1.116 99 V CB -0.000 31.707 31.823 -0.193 0.000 0.792 99 V HN 0.076 nan 8.190 nan 0.000 0.459 100 A N 0.439 123.260 122.820 0.003 0.000 2.479 100 A HA 0.662 4.984 4.320 0.004 0.000 0.296 100 A C -0.551 177.064 177.584 0.051 0.000 1.121 100 A CA -0.829 51.228 52.037 0.034 0.000 0.743 100 A CB 0.663 19.752 19.000 0.149 0.000 1.323 100 A HN 0.374 nan 8.150 nan 0.000 0.415 101 N N 0.416 119.151 118.700 0.058 0.000 2.971 101 N HA 0.372 5.114 4.740 0.004 0.000 0.294 101 N C -1.173 174.284 175.510 -0.089 0.000 1.210 101 N CA 0.387 53.447 53.050 0.017 0.000 1.157 101 N CB -0.304 38.210 38.487 0.044 0.000 1.450 101 N HN 0.482 nan 8.380 nan 0.000 0.527 102 I N 0.378 120.843 120.570 -0.175 0.000 2.466 102 I HA 0.250 4.423 4.170 0.004 0.000 0.289 102 I C -0.205 175.646 176.117 -0.443 0.000 1.026 102 I CA -0.677 60.362 61.300 -0.434 0.000 1.078 102 I CB 2.083 39.713 38.000 -0.617 0.000 1.249 102 I HN 0.067 nan 8.210 nan 0.000 0.429 103 T N 5.835 120.116 114.554 -0.456 0.000 2.779 103 T HA 0.556 4.908 4.350 0.004 0.000 0.280 103 T C -0.681 173.807 174.700 -0.354 0.000 0.987 103 T CA -0.279 61.650 62.100 -0.285 0.000 0.966 103 T CB 0.512 69.297 68.868 -0.138 0.000 0.933 103 T HN 0.085 nan 8.240 nan 0.000 0.442 104 F N 1.897 121.870 119.950 0.038 0.000 2.436 104 F HA 0.547 5.076 4.527 0.004 0.000 0.340 104 F C 0.874 176.803 175.800 0.215 0.000 1.113 104 F CA -0.716 57.355 58.000 0.119 0.000 1.022 104 F CB 1.939 40.999 39.000 0.099 0.000 1.128 104 F HN 0.343 nan 8.300 nan 0.000 0.466 105 T N 2.435 117.219 114.554 0.383 0.000 2.879 105 T HA 0.192 4.545 4.350 0.004 0.000 0.290 105 T C -0.738 173.838 174.700 -0.207 0.000 0.993 105 T CA -0.780 61.399 62.100 0.132 0.000 0.975 105 T CB 1.464 70.344 68.868 0.019 0.000 0.981 105 T HN 0.556 nan 8.240 nan 0.000 0.439 106 E N 2.633 122.530 120.200 -0.505 0.000 2.338 106 E HA 0.446 4.798 4.350 0.004 0.000 0.272 106 E C -0.153 176.158 176.600 -0.482 0.000 1.029 106 E CA -0.602 55.175 56.400 -1.039 0.000 0.872 106 E CB 0.652 29.852 29.700 -0.832 0.000 1.015 106 E HN 0.498 nan 8.360 nan 0.000 0.417 107 V N 0.772 120.418 119.914 -0.447 0.000 3.046 107 V HA 0.818 4.940 4.120 0.004 0.000 0.316 107 V C 0.019 176.001 176.094 -0.187 0.000 1.104 107 V CA -0.795 61.361 62.300 -0.239 0.000 1.006 107 V CB 1.255 32.970 31.823 -0.180 0.000 1.058 107 V HN 0.828 nan 8.190 nan 0.000 0.440 108 A N 1.338 124.089 122.820 -0.115 0.000 2.507 108 A HA 0.599 4.921 4.320 0.004 0.000 0.235 108 A C 1.707 179.245 177.584 -0.077 0.000 1.070 108 A CA 0.383 52.374 52.037 -0.076 0.000 0.768 108 A CB 0.005 18.974 19.000 -0.052 0.000 1.011 108 A HN 2.190 nan 8.150 nan 0.000 0.502 109 A N 1.917 124.705 122.820 -0.052 0.000 1.986 109 A HA -0.018 4.305 4.320 0.004 0.000 0.220 109 A C 2.113 179.650 177.584 -0.077 0.000 1.171 109 A CA 2.412 54.409 52.037 -0.065 0.000 0.640 109 A CB -1.034 17.939 19.000 -0.044 0.000 0.811 109 A HN 1.473 nan 8.150 nan 0.000 0.451 110 G N -1.873 106.894 108.800 -0.055 0.000 2.551 110 G HA2 0.319 4.281 3.960 0.004 0.000 0.216 110 G HA3 0.319 4.281 3.960 0.004 0.000 0.216 110 G C 0.918 175.794 174.900 -0.041 0.000 1.137 110 G CA 1.022 46.096 45.100 -0.043 0.000 0.798 110 G HN 0.966 nan 8.290 nan 0.000 0.536 111 Q N -0.216 119.553 119.800 -0.051 0.000 2.394 111 Q HA 0.618 4.960 4.340 0.004 0.000 0.248 111 Q C 0.336 176.307 176.000 -0.050 0.000 0.992 111 Q CA 0.106 55.879 55.803 -0.049 0.000 0.888 111 Q CB -0.360 28.341 28.738 -0.061 0.000 1.257 111 Q HN 0.785 nan 8.270 nan 0.000 0.462 112 K N 0.066 120.446 120.400 -0.034 0.000 2.412 112 K HA 0.669 4.992 4.320 0.004 0.000 0.281 112 K C 0.120 176.694 176.600 -0.044 0.000 1.027 112 K CA 0.282 56.556 56.287 -0.023 0.000 0.989 112 K CB 0.533 33.030 32.500 -0.004 0.000 0.935 112 K HN 1.865 nan 8.250 nan 0.000 0.475 113 A N 1.828 124.622 122.820 -0.044 0.000 2.423 113 A HA 0.594 4.916 4.320 0.004 0.000 0.304 113 A C 0.587 178.139 177.584 -0.054 0.000 1.104 113 A CA -0.526 51.468 52.037 -0.072 0.000 0.757 113 A CB 1.328 20.264 19.000 -0.107 0.000 1.313 113 A HN 0.821 nan 8.150 nan 0.000 0.423 114 N N -0.239 118.391 118.700 -0.118 0.000 2.207 114 N HA 0.117 4.859 4.740 0.004 0.000 0.182 114 N C -0.100 175.350 175.510 -0.099 0.000 1.020 114 N CA 1.008 53.938 53.050 -0.201 0.000 0.858 114 N CB 0.066 38.170 38.487 -0.638 0.000 0.991 114 N HN 0.623 nan 8.380 nan 0.000 0.427 115 I N 0.955 121.451 120.570 -0.124 0.000 2.406 115 I HA 0.242 4.414 4.170 0.004 0.000 0.290 115 I C -0.479 175.499 176.117 -0.233 0.000 0.999 115 I CA -0.586 60.624 61.300 -0.151 0.000 1.124 115 I CB 1.749 39.640 38.000 -0.182 0.000 1.289 115 I HN 0.063 nan 8.210 nan 0.000 0.441 116 T N 2.052 116.390 114.554 -0.360 0.000 2.924 116 T HA 0.712 5.064 4.350 0.004 0.000 0.291 116 T C -0.844 173.418 174.700 -0.730 0.000 1.045 116 T CA -0.678 61.193 62.100 -0.383 0.000 1.015 116 T CB 1.915 70.667 68.868 -0.194 0.000 1.103 116 T HN 0.165 nan 8.240 nan 0.000 0.496 117 F N 0.101 119.752 119.950 -0.499 0.000 2.529 117 F HA 0.766 5.295 4.527 0.004 0.000 0.320 117 F C 0.679 176.085 175.800 -0.657 0.000 1.118 117 F CA -0.430 57.139 58.000 -0.719 0.000 0.915 117 F CB 2.603 40.898 39.000 -1.174 0.000 1.161 117 F HN 1.136 nan 8.300 nan 0.000 0.445 118 G N 2.125 110.652 108.800 -0.455 0.000 2.718 118 G HA2 0.412 4.374 3.960 0.004 0.000 0.295 118 G HA3 0.412 4.374 3.960 0.004 0.000 0.295 118 G C -1.777 173.370 174.900 0.411 0.000 1.421 118 G CA -0.907 44.146 45.100 -0.079 0.000 0.902 118 G HN 0.402 nan 8.290 nan 0.000 0.501 119 N N -0.465 118.602 118.700 0.612 0.000 2.466 119 N HA 0.617 5.359 4.740 0.004 0.000 0.294 119 N C -1.130 174.688 175.510 0.514 0.000 1.129 119 N CA -0.180 53.201 53.050 0.552 0.000 0.931 119 N CB 1.934 40.657 38.487 0.393 0.000 1.193 119 N HN 0.664 nan 8.380 nan 0.000 0.500 120 Y N -2.314 118.152 120.300 0.277 0.000 2.553 120 Y HA 0.592 5.144 4.550 0.004 0.000 0.347 120 Y C 0.325 176.255 175.900 0.049 0.000 1.019 120 Y CA -0.978 57.168 58.100 0.076 0.000 1.032 120 Y CB 1.271 39.709 38.460 -0.036 0.000 1.284 120 Y HN 0.469 nan 8.280 nan 0.000 0.466 121 S N -0.339 115.381 115.700 0.033 0.000 2.661 121 S HA 0.337 4.810 4.470 0.004 0.000 0.275 121 S C -0.394 174.131 174.600 -0.125 0.000 1.075 121 S CA -0.314 57.868 58.200 -0.030 0.000 1.251 121 S CB 0.129 63.416 63.200 0.146 0.000 1.167 121 S HN 0.721 nan 8.310 nan 0.000 0.648 122 Q N 1.410 121.120 119.800 -0.150 0.000 2.372 122 Q HA 0.360 4.702 4.340 0.004 0.000 0.273 122 Q C -0.885 175.067 176.000 -0.080 0.000 1.078 122 Q CA -0.478 55.182 55.803 -0.237 0.000 0.806 122 Q CB 1.944 30.432 28.738 -0.417 0.000 1.332 122 Q HN 0.281 nan 8.270 nan 0.000 0.435 123 D N 1.162 121.554 120.400 -0.012 0.000 2.348 123 D HA -0.031 4.611 4.640 0.004 0.000 0.211 123 D C 0.103 176.378 176.300 -0.042 0.000 0.998 123 D CA 0.461 54.458 54.000 -0.006 0.000 0.873 123 D CB 0.467 41.303 40.800 0.060 0.000 0.925 123 D HN 0.519 nan 8.370 nan 0.000 0.524 124 R N -1.267 119.218 120.500 -0.024 0.000 2.663 124 R HA 0.528 4.870 4.340 0.004 0.000 0.267 124 R C -3.353 172.916 176.300 -0.051 0.000 1.038 124 R CA -1.879 54.192 56.100 -0.048 0.000 0.886 124 R CB 0.209 30.483 30.300 -0.044 0.000 1.249 124 R HN -0.306 nan 8.270 nan 0.000 0.463 125 P HA 0.040 nan 4.420 nan 0.000 0.264 125 P C 0.572 177.870 177.300 -0.004 0.000 1.193 125 P CA 1.565 64.636 63.100 -0.049 0.000 0.763 125 P CB 0.598 32.282 31.700 -0.026 0.000 0.810 126 G N 1.503 110.294 108.800 -0.016 0.000 2.155 126 G HA2 -0.254 3.708 3.960 0.004 0.000 0.257 126 G HA3 -0.254 3.708 3.960 0.004 0.000 0.257 126 G C 0.078 175.025 174.900 0.077 0.000 0.983 126 G CA -0.004 45.122 45.100 0.043 0.000 0.676 126 G HN 0.835 nan 8.290 nan 0.000 0.528 127 H N -0.739 118.255 119.070 -0.127 0.000 2.860 127 H HA 0.458 5.016 4.556 0.003 0.000 0.312 127 H C -0.559 174.677 175.328 -0.154 0.000 0.995 127 H CA -0.780 55.238 56.048 -0.049 0.000 1.311 127 H CB 0.489 30.244 29.762 -0.013 0.000 1.478 127 H HN 0.152 nan 8.280 nan 0.000 0.508 128 Y N 2.701 122.773 120.300 -0.379 0.000 2.511 128 Y HA -0.017 4.535 4.550 0.004 0.000 0.332 128 Y C 0.887 176.416 175.900 -0.617 0.000 1.177 128 Y CA 0.421 58.262 58.100 -0.432 0.000 1.422 128 Y CB 0.502 38.740 38.460 -0.370 0.000 1.271 128 Y HN 0.613 nan 8.280 nan 0.000 0.550 129 D N 2.390 122.572 120.400 -0.363 0.000 2.329 129 D HA 0.130 4.773 4.640 0.004 0.000 0.232 129 D C -0.882 175.207 176.300 -0.352 0.000 1.088 129 D CA -0.390 53.483 54.000 -0.211 0.000 0.835 129 D CB 0.386 41.195 40.800 0.016 0.000 1.078 129 D HN 0.449 nan 8.370 nan 0.000 0.495 130 Y N 1.420 121.763 120.300 0.072 0.000 2.531 130 Y HA 0.333 4.886 4.550 0.004 0.000 0.249 130 Y C 1.884 177.822 175.900 0.064 0.000 1.168 130 Y CA -0.333 57.803 58.100 0.059 0.000 1.226 130 Y CB 1.440 39.922 38.460 0.038 0.000 1.177 130 Y HN 0.548 nan 8.280 nan 0.000 0.527 131 G N -0.583 108.321 108.800 0.173 0.000 2.850 131 G HA2 0.058 4.020 3.960 0.004 0.000 0.211 131 G HA3 0.058 4.020 3.960 0.004 0.000 0.211 131 G C 0.658 175.635 174.900 0.128 0.000 1.124 131 G CA 0.470 45.656 45.100 0.143 0.000 0.769 131 G HN 0.260 nan 8.290 nan 0.000 0.535 132 T N -2.863 111.784 114.554 0.154 0.000 2.948 132 T HA 0.574 4.926 4.350 0.004 0.000 0.285 132 T C 0.609 175.421 174.700 0.186 0.000 1.019 132 T CA -0.420 61.794 62.100 0.191 0.000 1.013 132 T CB 2.510 71.552 68.868 0.291 0.000 1.117 132 T HN 0.021 nan 8.240 nan 0.000 0.533 133 Q N 0.517 120.442 119.800 0.209 0.000 2.644 133 Q HA 0.669 5.011 4.340 0.004 0.000 0.220 133 Q C 0.017 176.153 176.000 0.226 0.000 0.866 133 Q CA 0.741 56.652 55.803 0.180 0.000 0.915 133 Q CB 0.455 29.279 28.738 0.144 0.000 1.191 133 Q HN 1.169 nan 8.270 nan 0.000 0.641 134 A N -1.084 121.889 122.820 0.254 0.000 2.544 134 A HA 0.612 4.934 4.320 0.004 0.000 0.291 134 A C -1.909 175.786 177.584 0.185 0.000 1.055 134 A CA -0.272 51.853 52.037 0.147 0.000 0.651 134 A CB 0.390 19.435 19.000 0.075 0.000 1.296 134 A HN 0.517 nan 8.150 nan 0.000 0.431 135 Y N -2.846 117.437 120.300 -0.028 0.000 2.689 135 Y HA 0.921 5.473 4.550 0.003 0.000 0.333 135 Y C -0.445 175.296 175.900 -0.264 0.000 1.208 135 Y CA -0.833 57.200 58.100 -0.112 0.000 1.055 135 Y CB 0.841 39.193 38.460 -0.181 0.000 1.304 135 Y HN 2.043 nan 8.280 nan 0.000 0.455 136 A N 0.842 123.530 122.820 -0.221 0.000 2.610 136 A HA 0.801 5.123 4.320 0.004 0.000 0.291 136 A C -2.449 174.756 177.584 -0.631 0.000 1.086 136 A CA -0.892 50.910 52.037 -0.392 0.000 0.677 136 A CB 1.010 19.942 19.000 -0.112 0.000 1.278 136 A HN 0.614 nan 8.150 nan 0.000 0.414 137 F N 0.535 120.511 119.950 0.044 0.000 2.458 137 F HA 0.618 5.147 4.527 0.003 0.000 0.336 137 F C 0.157 175.932 175.800 -0.041 0.000 1.114 137 F CA -0.752 57.243 58.000 -0.009 0.000 0.987 137 F CB 1.416 40.425 39.000 0.015 0.000 1.130 137 F HN 0.380 nan 8.300 nan 0.000 0.458 138 L N 4.523 125.783 121.223 0.061 0.000 2.476 138 L HA 0.263 4.605 4.340 0.004 0.000 0.264 138 L C -2.025 174.763 176.870 -0.137 0.000 1.224 138 L CA -1.472 53.347 54.840 -0.035 0.000 0.821 138 L CB -0.345 41.678 42.059 -0.060 0.000 1.101 138 L HN 0.365 nan 8.230 nan 0.000 0.488 139 P HA 0.057 nan 4.420 nan 0.000 0.268 139 P C -0.499 176.550 177.300 -0.418 0.000 1.208 139 P CA 0.167 62.820 63.100 -0.745 0.000 0.777 139 P CB 0.248 31.287 31.700 -1.101 0.000 0.875 140 N N -1.555 116.904 118.700 -0.401 0.000 2.754 140 N HA -0.127 4.615 4.740 0.004 0.000 0.248 140 N C -0.830 174.603 175.510 -0.129 0.000 1.093 140 N CA 1.036 53.959 53.050 -0.212 0.000 0.699 140 N CB -2.469 35.918 38.487 -0.166 0.000 1.016 140 N HN 0.362 nan 8.380 nan 0.000 0.552 141 T N 1.781 116.272 114.554 -0.104 0.000 2.727 141 T HA 0.446 4.798 4.350 0.004 0.000 0.298 141 T C 0.757 175.437 174.700 -0.033 0.000 0.942 141 T CA -0.401 61.676 62.100 -0.038 0.000 0.997 141 T CB 1.042 69.921 68.868 0.018 0.000 0.917 141 T HN 0.064 nan 8.240 nan 0.000 0.487 142 I N 2.939 123.502 120.570 -0.012 0.000 2.412 142 I HA 0.441 4.613 4.170 0.004 0.000 0.296 142 I C -0.401 175.767 176.117 0.086 0.000 0.987 142 I CA -1.232 60.071 61.300 0.004 0.000 1.180 142 I CB 1.637 39.611 38.000 -0.045 0.000 1.340 142 I HN 0.705 nan 8.210 nan 0.000 0.455 143 W N 6.740 127.967 121.300 -0.121 0.000 2.802 143 W HA 0.216 4.878 4.660 0.004 0.000 0.331 143 W C -0.567 175.895 176.519 -0.094 0.000 1.021 143 W CA -0.344 56.932 57.345 -0.115 0.000 1.259 143 W CB 1.586 30.957 29.460 -0.148 0.000 1.323 143 W HN 0.664 nan 8.180 nan 0.000 0.432 144 Q N 2.996 122.660 119.800 -0.226 0.000 2.478 144 Q HA -0.193 4.149 4.340 0.004 0.000 0.286 144 Q C 1.034 177.008 176.000 -0.044 0.000 1.299 144 Q CA 1.787 57.519 55.803 -0.119 0.000 0.826 144 Q CB -1.791 26.961 28.738 0.023 0.000 1.199 144 Q HN 1.183 nan 8.270 nan 0.000 0.451 145 G N -0.658 108.105 108.800 -0.061 0.000 2.189 145 G HA2 -0.363 3.599 3.960 0.004 0.000 0.267 145 G HA3 -0.363 3.599 3.960 0.004 0.000 0.267 145 G C 0.108 175.002 174.900 -0.009 0.000 0.975 145 G CA 0.958 46.035 45.100 -0.038 0.000 0.644 145 G HN 0.395 nan 8.290 nan 0.000 0.537 146 Q N 0.144 119.953 119.800 0.014 0.000 2.282 146 Q HA 0.521 4.864 4.340 0.004 0.000 0.260 146 Q C -0.918 175.089 176.000 0.012 0.000 0.964 146 Q CA -0.656 55.160 55.803 0.022 0.000 0.880 146 Q CB 1.416 30.175 28.738 0.036 0.000 1.286 146 Q HN 0.174 nan 8.270 nan 0.000 0.445 147 D N 2.630 123.035 120.400 0.008 0.000 2.347 147 D HA 0.123 4.765 4.640 0.004 0.000 0.235 147 D C 0.169 176.464 176.300 -0.009 0.000 1.149 147 D CA 0.111 54.108 54.000 -0.005 0.000 0.850 147 D CB 0.852 41.660 40.800 0.014 0.000 1.061 147 D HN 0.578 nan 8.370 nan 0.000 0.487 148 L N 2.519 123.699 121.223 -0.070 0.000 2.509 148 L HA 0.217 4.559 4.340 0.004 0.000 0.222 148 L C 1.569 178.451 176.870 0.021 0.000 1.123 148 L CA -0.144 54.608 54.840 -0.146 0.000 0.856 148 L CB -0.265 41.477 42.059 -0.529 0.000 0.985 148 L HN 0.376 nan 8.230 nan 0.000 0.456 149 G N -0.265 108.549 108.800 0.024 0.000 2.391 149 G HA2 0.266 4.228 3.960 0.004 0.000 0.234 149 G HA3 0.266 4.228 3.960 0.004 0.000 0.234 149 G C 1.118 176.166 174.900 0.246 0.000 1.284 149 G CA 0.433 45.557 45.100 0.041 0.000 0.873 149 G HN 0.440 nan 8.290 nan 0.000 0.549 150 G N 0.910 109.903 108.800 0.322 0.000 2.241 150 G HA2 -0.256 3.706 3.960 0.004 0.000 0.244 150 G HA3 -0.256 3.706 3.960 0.004 0.000 0.244 150 G C 0.516 175.471 174.900 0.091 0.000 0.998 150 G CA 0.495 45.813 45.100 0.363 0.000 0.621 150 G HN 0.871 nan 8.290 nan 0.000 0.519 151 Q N 1.513 121.411 119.800 0.162 0.000 2.314 151 Q HA 0.505 4.847 4.340 0.004 0.000 0.258 151 Q C 0.280 176.164 176.000 -0.193 0.000 0.954 151 Q CA 0.807 56.614 55.803 0.007 0.000 0.890 151 Q CB 0.999 29.943 28.738 0.344 0.000 1.210 151 Q HN 0.542 nan 8.270 nan 0.000 0.410 152 T N -0.828 113.363 114.554 -0.605 0.000 2.861 152 T HA 0.639 4.991 4.350 0.004 0.000 0.287 152 T C -1.203 172.888 174.700 -1.016 0.000 1.003 152 T CA -0.772 60.920 62.100 -0.680 0.000 0.977 152 T CB 0.782 69.312 68.868 -0.563 0.000 0.996 152 T HN 0.527 nan 8.240 nan 0.000 0.448 153 W N 1.803 122.595 121.300 -0.846 0.000 2.785 153 W HA 0.663 5.325 4.660 0.003 0.000 0.333 153 W C -1.518 174.555 176.519 -0.742 0.000 1.062 153 W CA -1.000 55.940 57.345 -0.675 0.000 1.233 153 W CB 1.858 30.700 29.460 -1.030 0.000 1.413 153 W HN 0.660 nan 8.180 nan 0.000 0.489 154 Y N 1.659 122.172 120.300 0.355 0.000 2.442 154 Y HA 0.244 4.796 4.550 0.003 0.000 0.344 154 Y C 0.147 175.903 175.900 -0.241 0.000 0.976 154 Y CA -1.452 56.762 58.100 0.189 0.000 1.040 154 Y CB 1.402 40.043 38.460 0.302 0.000 1.228 154 Y HN 0.282 nan 8.280 nan 0.000 0.451 155 N N 2.157 120.656 118.700 -0.335 0.000 2.421 155 N HA 0.003 4.745 4.740 0.004 0.000 0.260 155 N C 0.520 175.908 175.510 -0.203 0.000 1.173 155 N CA 0.318 52.978 53.050 -0.649 0.000 0.960 155 N CB 1.228 39.492 38.487 -0.372 0.000 1.273 155 N HN 0.716 nan 8.380 nan 0.000 0.497 156 V N 3.800 123.621 119.914 -0.155 0.000 3.383 156 V HA -0.084 4.038 4.120 0.004 0.000 0.272 156 V C 1.296 177.374 176.094 -0.027 0.000 1.181 156 V CA 1.029 63.305 62.300 -0.040 0.000 1.171 156 V CB -0.530 31.305 31.823 0.021 0.000 0.800 156 V HN 0.579 nan 8.190 nan 0.000 0.515 157 N N -0.030 118.643 118.700 -0.044 0.000 2.457 157 N HA -0.004 4.739 4.740 0.004 0.000 0.180 157 N C 0.608 176.160 175.510 0.069 0.000 1.050 157 N CA 0.380 53.442 53.050 0.019 0.000 0.906 157 N CB -0.011 38.429 38.487 -0.077 0.000 0.968 157 N HN 0.519 nan 8.380 nan 0.000 0.445 158 Q N 0.501 120.322 119.800 0.035 0.000 2.288 158 Q HA 0.120 4.462 4.340 0.004 0.000 0.258 158 Q C 1.263 177.284 176.000 0.034 0.000 0.957 158 Q CA -0.096 55.743 55.803 0.060 0.000 0.919 158 Q CB 1.336 30.114 28.738 0.067 0.000 1.185 158 Q HN 0.215 nan 8.270 nan 0.000 0.408 159 S N 2.854 118.585 115.700 0.050 0.000 2.383 159 S HA -0.271 4.201 4.470 0.004 0.000 0.229 159 S C 1.266 175.884 174.600 0.030 0.000 1.030 159 S CA 1.694 59.925 58.200 0.053 0.000 1.002 159 S CB -0.266 62.986 63.200 0.087 0.000 0.829 159 S HN 0.769 nan 8.310 nan 0.000 0.467 160 N N 1.602 120.320 118.700 0.030 0.000 2.223 160 N HA -0.070 4.673 4.740 0.004 0.000 0.185 160 N C 1.408 176.861 175.510 -0.095 0.000 1.016 160 N CA 1.279 54.326 53.050 -0.004 0.000 0.863 160 N CB -0.737 37.783 38.487 0.054 0.000 0.983 160 N HN 0.333 nan 8.380 nan 0.000 0.429 161 V N 0.227 120.107 119.914 -0.058 0.000 2.453 161 V HA -0.106 4.016 4.120 0.004 0.000 0.247 161 V C 2.512 178.510 176.094 -0.159 0.000 1.048 161 V CA 1.437 63.698 62.300 -0.066 0.000 1.049 161 V CB -0.608 31.251 31.823 0.060 0.000 0.672 161 V HN 0.389 nan 8.190 nan 0.000 0.457 162 K N -0.883 119.398 120.400 -0.199 0.000 2.155 162 K HA -0.086 4.236 4.320 0.004 0.000 0.203 162 K C 0.598 176.852 176.600 -0.577 0.000 1.052 162 K CA 0.920 56.974 56.287 -0.389 0.000 0.948 162 K CB 0.108 32.343 32.500 -0.443 0.000 0.728 162 K HN 0.488 nan 8.250 nan 0.000 0.448 163 H N -0.044 118.960 119.070 -0.111 0.000 2.336 163 H HA 0.170 4.728 4.556 0.004 0.000 0.230 163 H C -2.136 173.099 175.328 -0.156 0.000 1.426 163 H CA -1.986 53.994 56.048 -0.114 0.000 1.359 163 H CB 1.303 31.023 29.762 -0.071 0.000 1.555 163 H HN 0.193 nan 8.280 nan 0.000 0.512 164 P HA -0.059 nan 4.420 nan 0.000 0.226 164 P C 1.372 178.567 177.300 -0.175 0.000 1.153 164 P CA 0.677 63.589 63.100 -0.314 0.000 0.777 164 P CB 0.362 31.648 31.700 -0.689 0.000 0.794 165 A N 0.168 122.936 122.820 -0.087 0.000 2.066 165 A HA -0.046 4.276 4.320 0.004 0.000 0.218 165 A C 1.966 179.536 177.584 -0.023 0.000 1.157 165 A CA 1.968 53.977 52.037 -0.047 0.000 0.670 165 A CB -1.260 17.724 19.000 -0.025 0.000 0.804 165 A HN 0.364 nan 8.150 nan 0.000 0.453 166 T N -3.005 111.542 114.554 -0.011 0.000 2.959 166 T HA 0.235 4.587 4.350 0.004 0.000 0.254 166 T C 0.275 174.987 174.700 0.021 0.000 1.003 166 T CA -0.122 61.977 62.100 -0.001 0.000 0.950 166 T CB 0.157 69.009 68.868 -0.026 0.000 1.090 166 T HN 0.425 nan 8.240 nan 0.000 0.503 167 E N 2.726 122.934 120.200 0.014 0.000 2.102 167 E HA 0.221 4.573 4.350 0.004 0.000 0.263 167 E C -0.183 176.432 176.600 0.025 0.000 0.894 167 E CA -0.413 56.009 56.400 0.037 0.000 0.746 167 E CB 1.333 31.054 29.700 0.034 0.000 1.129 167 E HN 0.337 nan 8.360 nan 0.000 0.416 168 D N 2.214 122.677 120.400 0.105 0.000 2.263 168 D HA -0.268 4.374 4.640 0.004 0.000 0.208 168 D C 1.420 177.768 176.300 0.079 0.000 0.971 168 D CA 0.900 54.972 54.000 0.120 0.000 0.867 168 D CB -0.195 40.741 40.800 0.227 0.000 0.929 168 D HN 0.475 nan 8.370 nan 0.000 0.492 169 Y N 1.578 121.802 120.300 -0.126 0.000 2.274 169 Y HA 0.035 4.587 4.550 0.004 0.000 0.290 169 Y C 2.473 178.216 175.900 -0.261 0.000 1.145 169 Y CA 1.445 59.306 58.100 -0.398 0.000 1.203 169 Y CB -0.447 37.660 38.460 -0.588 0.000 0.984 169 Y HN 0.057 nan 8.280 nan 0.000 0.533 170 G N -0.156 108.500 108.800 -0.239 0.000 2.433 170 G HA2 -0.336 3.626 3.960 0.004 0.000 0.216 170 G HA3 -0.336 3.626 3.960 0.004 0.000 0.216 170 G C 1.740 176.254 174.900 -0.643 0.000 1.186 170 G CA 0.980 45.829 45.100 -0.418 0.000 0.779 170 G HN 0.342 nan 8.290 nan 0.000 0.543 171 R N 0.453 120.672 120.500 -0.469 0.000 2.096 171 R HA -0.043 4.299 4.340 0.004 0.000 0.235 171 R C 2.498 178.676 176.300 -0.203 0.000 1.127 171 R CA 2.084 57.951 56.100 -0.388 0.000 0.968 171 R CB -0.696 29.493 30.300 -0.186 0.000 0.861 171 R HN 0.505 nan 8.270 nan 0.000 0.440 172 Q N -0.813 118.880 119.800 -0.179 0.000 2.124 172 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 172 Q C 1.420 177.376 176.000 -0.074 0.000 0.977 172 Q CA 2.115 57.857 55.803 -0.101 0.000 0.850 172 Q CB -0.062 28.620 28.738 -0.093 0.000 0.901 172 Q HN 0.404 nan 8.270 nan 0.000 0.429 173 T N 0.639 115.046 114.554 -0.244 0.000 2.746 173 T HA -0.124 4.228 4.350 0.004 0.000 0.267 173 T C 1.256 176.205 174.700 0.415 0.000 1.039 173 T CA 1.166 63.238 62.100 -0.047 0.000 1.142 173 T CB -0.259 68.535 68.868 -0.124 0.000 0.866 173 T HN 0.245 nan 8.240 nan 0.000 0.444 174 F N 2.001 122.042 119.950 0.152 0.000 2.102 174 F HA -0.080 4.449 4.527 0.003 0.000 0.298 174 F C 2.830 178.826 175.800 0.326 0.000 1.105 174 F CA 0.782 58.946 58.000 0.273 0.000 1.239 174 F CB -1.752 37.320 39.000 0.120 0.000 0.991 174 F HN 0.147 nan 8.300 nan 0.000 0.474 175 T N -1.676 113.137 114.554 0.432 0.000 2.746 175 T HA -0.255 4.097 4.350 0.004 0.000 0.267 175 T C 1.794 176.821 174.700 0.545 0.000 1.039 175 T CA 1.864 64.216 62.100 0.419 0.000 1.142 175 T CB -0.621 68.319 68.868 0.121 0.000 0.866 175 T HN 0.391 nan 8.240 nan 0.000 0.444 176 H N 1.145 120.389 119.070 0.290 0.000 2.293 176 H HA -0.061 4.498 4.556 0.004 0.000 0.300 176 H C 2.311 177.702 175.328 0.105 0.000 1.082 176 H CA 1.574 57.737 56.048 0.191 0.000 1.308 176 H CB 0.118 29.960 29.762 0.134 0.000 1.375 176 H HN 0.112 nan 8.280 nan 0.000 0.495 177 E N 0.523 120.981 120.200 0.429 0.000 2.110 177 E HA -0.138 4.214 4.350 0.004 0.000 0.193 177 E C 2.497 179.190 176.600 0.155 0.000 0.988 177 E CA 1.025 57.611 56.400 0.310 0.000 0.804 177 E CB -0.215 29.648 29.700 0.273 0.000 0.745 177 E HN 0.633 nan 8.360 nan 0.000 0.458 178 I N 0.799 121.494 120.570 0.210 0.000 2.286 178 I HA -0.183 3.989 4.170 0.004 0.000 0.248 178 I C 2.429 178.457 176.117 -0.148 0.000 1.115 178 I CA 1.196 62.531 61.300 0.059 0.000 1.392 178 I CB -0.536 37.580 38.000 0.194 0.000 1.065 178 I HN 0.114 nan 8.210 nan 0.000 0.418 179 G N 0.180 108.894 108.800 -0.143 0.000 2.446 179 G HA2 -0.272 3.690 3.960 0.004 0.000 0.217 179 G HA3 -0.272 3.690 3.960 0.004 0.000 0.217 179 G C 1.520 176.259 174.900 -0.268 0.000 1.168 179 G CA 0.825 45.658 45.100 -0.445 0.000 0.771 179 G HN 0.346 nan 8.290 nan 0.000 0.551 180 H N 0.828 119.820 119.070 -0.129 0.000 2.353 180 H HA 0.035 4.593 4.556 0.003 0.000 0.300 180 H C 2.938 178.225 175.328 -0.069 0.000 1.090 180 H CA 1.162 57.139 56.048 -0.119 0.000 1.327 180 H CB -0.703 29.000 29.762 -0.098 0.000 1.383 180 H HN 0.374 nan 8.280 nan 0.000 0.508 181 A N 0.647 123.524 122.820 0.095 0.000 2.070 181 A HA -0.079 4.243 4.320 0.004 0.000 0.220 181 A C 2.455 180.214 177.584 0.292 0.000 1.159 181 A CA 0.967 53.090 52.037 0.145 0.000 0.656 181 A CB -0.636 18.407 19.000 0.071 0.000 0.800 181 A HN 0.322 nan 8.150 nan 0.000 0.453 182 L N -2.349 118.959 121.223 0.142 0.000 2.554 182 L HA 0.274 4.616 4.340 0.004 0.000 0.225 182 L C 1.594 178.598 176.870 0.224 0.000 1.104 182 L CA 0.640 55.639 54.840 0.265 0.000 0.866 182 L CB 0.263 42.317 42.059 -0.008 0.000 1.047 182 L HN 0.541 nan 8.230 nan 0.000 0.468 183 G N -0.223 108.612 108.800 0.058 0.000 2.227 183 G HA2 -0.142 3.821 3.960 0.004 0.000 0.168 183 G HA3 -0.142 3.821 3.960 0.004 0.000 0.168 183 G C 0.011 174.900 174.900 -0.019 0.000 1.006 183 G CA -0.664 44.438 45.100 0.005 0.000 0.684 183 G HN 0.069 nan 8.290 nan 0.000 0.489 184 L N 1.591 122.791 121.223 -0.039 0.000 2.334 184 L HA 0.709 5.051 4.340 0.004 0.000 0.277 184 L C 0.708 177.592 176.870 0.024 0.000 1.075 184 L CA -0.627 54.192 54.840 -0.035 0.000 0.804 184 L CB 1.562 43.576 42.059 -0.076 0.000 1.174 184 L HN 0.120 nan 8.230 nan 0.000 0.438 185 S N -0.664 115.023 115.700 -0.021 0.000 2.718 185 S HA 0.406 4.878 4.470 0.004 0.000 0.292 185 S C -0.299 174.257 174.600 -0.073 0.000 1.125 185 S CA -0.676 57.477 58.200 -0.077 0.000 1.013 185 S CB 0.781 63.892 63.200 -0.148 0.000 1.192 185 S HN 0.510 nan 8.310 nan 0.000 0.535 186 H N 0.786 119.836 119.070 -0.034 0.000 2.603 186 H HA 0.167 4.725 4.556 0.004 0.000 0.370 186 H C -1.688 173.592 175.328 -0.079 0.000 1.225 186 H CA -1.767 54.193 56.048 -0.146 0.000 1.410 186 H CB 0.149 29.596 29.762 -0.525 0.000 1.495 186 H HN 0.337 nan 8.280 nan 0.000 0.602 187 P HA 0.026 nan 4.420 nan 0.000 0.234 187 P C 0.011 177.588 177.300 0.462 0.000 1.167 187 P CA 0.733 64.072 63.100 0.399 0.000 0.763 187 P CB 0.550 32.484 31.700 0.391 0.000 0.835 188 G N -1.295 107.575 108.800 0.116 0.000 2.694 188 G HA2 0.279 4.241 3.960 0.004 0.000 0.290 188 G HA3 0.279 4.241 3.960 0.004 0.000 0.290 188 G C -1.696 173.070 174.900 -0.223 0.000 1.386 188 G CA -0.420 44.791 45.100 0.185 0.000 0.872 188 G HN -0.294 nan 8.290 nan 0.000 0.475 189 D N 1.074 121.519 120.400 0.074 0.000 2.422 189 D HA 0.437 5.079 4.640 0.004 0.000 0.227 189 D C -0.888 175.508 176.300 0.160 0.000 1.190 189 D CA 0.719 54.732 54.000 0.021 0.000 0.905 189 D CB 0.530 41.384 40.800 0.090 0.000 1.034 189 D HN 0.402 nan 8.370 nan 0.000 0.507 190 Y N -0.330 120.086 120.300 0.194 0.000 2.641 190 Y HA 0.546 5.099 4.550 0.004 0.000 0.333 190 Y C -1.417 174.622 175.900 0.231 0.000 1.174 190 Y CA -1.427 56.800 58.100 0.211 0.000 1.057 190 Y CB 1.243 39.871 38.460 0.280 0.000 1.322 190 Y HN 0.057 nan 8.280 nan 0.000 0.457 191 N N 0.525 119.505 118.700 0.466 0.000 2.555 191 N HA 0.659 5.401 4.740 0.004 0.000 0.265 191 N C -1.496 174.285 175.510 0.451 0.000 1.135 191 N CA -0.037 53.291 53.050 0.464 0.000 0.925 191 N CB 2.213 40.866 38.487 0.276 0.000 1.662 191 N HN 1.182 nan 8.380 nan 0.000 0.489 192 A N 1.101 124.206 122.820 0.476 0.000 2.498 192 A HA 0.498 4.820 4.320 0.004 0.000 0.239 192 A C 1.350 179.036 177.584 0.169 0.000 1.068 192 A CA 0.821 53.009 52.037 0.252 0.000 0.766 192 A CB -0.711 18.367 19.000 0.130 0.000 1.003 192 A HN 1.715 nan 8.150 nan 0.000 0.497 193 G N 0.901 109.775 108.800 0.124 0.000 2.160 193 G HA2 -0.176 3.786 3.960 0.004 0.000 0.244 193 G HA3 -0.176 3.786 3.960 0.004 0.000 0.244 193 G C -0.188 174.763 174.900 0.085 0.000 1.022 193 G CA 0.529 45.679 45.100 0.083 0.000 0.741 193 G HN 0.928 nan 8.290 nan 0.000 0.508 194 E N -0.354 119.919 120.200 0.122 0.000 2.768 194 E HA 0.488 4.840 4.350 0.004 0.000 0.290 194 E C 0.783 177.464 176.600 0.134 0.000 1.100 194 E CA 0.018 56.489 56.400 0.118 0.000 0.768 194 E CB 0.806 30.584 29.700 0.131 0.000 1.501 194 E HN 1.501 nan 8.360 nan 0.000 0.384 195 G N 2.649 111.511 108.800 0.103 0.000 2.512 195 G HA2 -0.253 3.709 3.960 0.004 0.000 0.240 195 G HA3 -0.253 3.709 3.960 0.004 0.000 0.240 195 G C -0.426 174.537 174.900 0.105 0.000 1.246 195 G CA -0.105 45.054 45.100 0.097 0.000 0.919 195 G HN 0.532 nan 8.290 nan 0.000 0.577 196 D N 1.786 122.246 120.400 0.100 0.000 2.613 196 D HA 0.398 5.040 4.640 0.004 0.000 0.312 196 D C -2.029 174.330 176.300 0.099 0.000 1.202 196 D CA -0.663 53.392 54.000 0.093 0.000 0.825 196 D CB 0.641 41.475 40.800 0.056 0.000 1.113 196 D HN 0.375 nan 8.370 nan 0.000 0.502 197 P HA 0.271 nan 4.420 nan 0.000 0.277 197 P C -0.241 177.097 177.300 0.063 0.000 1.240 197 P CA -0.111 63.085 63.100 0.161 0.000 0.798 197 P CB 1.751 33.667 31.700 0.360 0.000 0.979 198 T N -2.125 112.238 114.554 -0.318 0.000 2.812 198 T HA 0.167 4.519 4.350 0.004 0.000 0.294 198 T C 0.633 174.503 174.700 -1.384 0.000 1.159 198 T CA -0.549 61.084 62.100 -0.779 0.000 1.008 198 T CB 0.544 69.193 68.868 -0.365 0.000 1.289 198 T HN 0.295 nan 8.240 nan 0.000 0.514 199 Y N 1.678 121.013 120.300 -1.609 0.000 2.298 199 Y HA -0.137 4.415 4.550 0.004 0.000 0.287 199 Y C 2.692 178.170 175.900 -0.703 0.000 1.164 199 Y CA 2.749 60.029 58.100 -1.366 0.000 1.229 199 Y CB -1.123 36.894 38.460 -0.738 0.000 0.977 199 Y HN 0.860 nan 8.280 nan 0.000 0.538 200 N N 0.046 118.416 118.700 -0.550 0.000 2.443 200 N HA -0.144 4.598 4.740 0.004 0.000 0.184 200 N C 1.156 176.431 175.510 -0.392 0.000 1.037 200 N CA 1.532 54.333 53.050 -0.415 0.000 0.896 200 N CB -0.673 37.677 38.487 -0.228 0.000 0.959 200 N HN 0.465 nan 8.380 nan 0.000 0.442 201 D N 0.039 120.199 120.400 -0.400 0.000 2.328 201 D HA 0.092 4.734 4.640 0.004 0.000 0.221 201 D C 1.000 177.212 176.300 -0.146 0.000 1.072 201 D CA 0.128 54.006 54.000 -0.203 0.000 0.850 201 D CB -0.300 40.454 40.800 -0.078 0.000 0.922 201 D HN 0.600 nan 8.370 nan 0.000 0.516 202 V N -1.475 118.232 119.914 -0.346 0.000 3.185 202 V HA 0.161 4.283 4.120 0.004 0.000 0.305 202 V C 1.386 177.361 176.094 -0.199 0.000 1.090 202 V CA -0.159 62.014 62.300 -0.212 0.000 1.107 202 V CB 1.125 32.674 31.823 -0.457 0.000 1.061 202 V HN -0.160 nan 8.190 nan 0.000 0.480 203 T N 1.777 116.240 114.554 -0.152 0.000 2.976 203 T HA 0.199 4.551 4.350 0.004 0.000 0.257 203 T C 0.104 174.574 174.700 -0.384 0.000 1.051 203 T CA 1.755 63.730 62.100 -0.209 0.000 1.141 203 T CB -0.278 68.465 68.868 -0.208 0.000 0.881 203 T HN 0.928 nan 8.240 nan 0.000 0.461 204 Y N -1.937 118.001 120.300 -0.604 0.000 2.553 204 Y HA 0.813 5.365 4.550 0.004 0.000 0.347 204 Y C 0.919 176.576 175.900 -0.406 0.000 1.019 204 Y CA -1.687 55.953 58.100 -0.767 0.000 1.032 204 Y CB 0.845 38.333 38.460 -1.620 0.000 1.284 204 Y HN -0.108 nan 8.280 nan 0.000 0.466 205 A N 1.210 123.887 122.820 -0.239 0.000 1.917 205 A HA -0.197 4.125 4.320 0.004 0.000 0.219 205 A C 1.346 178.855 177.584 -0.125 0.000 1.182 205 A CA 2.128 54.092 52.037 -0.122 0.000 0.633 205 A CB -0.788 18.195 19.000 -0.028 0.000 0.819 205 A HN 0.889 nan 8.150 nan 0.000 0.448 206 E N 0.517 120.580 120.200 -0.228 0.000 2.505 206 E HA 0.007 4.359 4.350 0.004 0.000 0.197 206 E C -0.119 176.302 176.600 -0.298 0.000 1.111 206 E CA 0.287 56.416 56.400 -0.452 0.000 0.887 206 E CB -0.188 29.050 29.700 -0.769 0.000 0.913 206 E HN 0.500 nan 8.360 nan 0.000 0.517 207 D N 1.431 121.559 120.400 -0.453 0.000 2.508 207 D HA 0.019 4.661 4.640 0.004 0.000 0.224 207 D C -0.623 175.862 176.300 0.307 0.000 1.171 207 D CA -0.044 53.843 54.000 -0.189 0.000 1.006 207 D CB -0.244 40.357 40.800 -0.331 0.000 1.073 207 D HN 0.080 nan 8.370 nan 0.000 0.513 208 T N -0.759 113.986 114.554 0.320 0.000 2.843 208 T HA 0.387 4.739 4.350 0.004 0.000 0.302 208 T C 0.939 175.822 174.700 0.305 0.000 1.232 208 T CA -0.951 61.352 62.100 0.338 0.000 1.009 208 T CB 1.192 70.200 68.868 0.233 0.000 1.254 208 T HN 0.130 nan 8.240 nan 0.000 0.504 209 R N 0.067 120.707 120.500 0.233 0.000 2.357 209 R HA -0.015 4.327 4.340 0.004 0.000 0.202 209 R C 2.229 178.604 176.300 0.125 0.000 1.047 209 R CA 0.907 57.126 56.100 0.197 0.000 1.034 209 R CB -0.127 30.290 30.300 0.195 0.000 0.875 209 R HN 0.746 nan 8.270 nan 0.000 0.473 210 Q N -0.502 119.348 119.800 0.084 0.000 2.212 210 Q HA -0.070 4.272 4.340 0.004 0.000 0.199 210 Q C 0.744 176.627 176.000 -0.194 0.000 0.950 210 Q CA 1.237 56.953 55.803 -0.144 0.000 0.863 210 Q CB 0.272 28.785 28.738 -0.375 0.000 0.944 210 Q HN 0.268 nan 8.270 nan 0.000 0.465 211 F N -0.830 119.191 119.950 0.119 0.000 2.653 211 F HA 0.321 4.850 4.527 0.004 0.000 0.288 211 F C 0.535 176.457 175.800 0.203 0.000 1.121 211 F CA -0.125 58.000 58.000 0.208 0.000 1.384 211 F CB 1.259 40.391 39.000 0.220 0.000 1.115 211 F HN -0.128 nan 8.300 nan 0.000 0.599 212 S N 0.153 116.068 115.700 0.358 0.000 2.543 212 S HA 0.433 4.905 4.470 0.004 0.000 0.271 212 S C -0.134 174.616 174.600 0.251 0.000 1.148 212 S CA -0.716 57.659 58.200 0.292 0.000 0.914 212 S CB 0.953 64.350 63.200 0.329 0.000 1.096 212 S HN 0.121 nan 8.310 nan 0.000 0.471 213 L N 2.784 124.137 121.223 0.217 0.000 2.612 213 L HA 0.474 4.816 4.340 0.004 0.000 0.230 213 L C 1.459 178.535 176.870 0.343 0.000 1.140 213 L CA 0.530 55.520 54.840 0.249 0.000 0.896 213 L CB -0.731 41.441 42.059 0.188 0.000 1.065 213 L HN 0.516 nan 8.230 nan 0.000 0.447 214 M N -0.846 118.906 119.600 0.253 0.000 2.541 214 M HA 0.182 4.664 4.480 0.004 0.000 0.252 214 M C 1.071 177.554 176.300 0.305 0.000 1.125 214 M CA 0.283 55.663 55.300 0.133 0.000 1.091 214 M CB -0.595 32.037 32.600 0.054 0.000 1.420 214 M HN 0.441 nan 8.290 nan 0.000 0.486 215 S N -0.501 115.360 115.700 0.269 0.000 2.603 215 S HA 0.123 4.596 4.470 0.004 0.000 0.268 215 S C 0.594 175.247 174.600 0.088 0.000 1.317 215 S CA -0.270 58.028 58.200 0.163 0.000 1.012 215 S CB 0.829 64.154 63.200 0.209 0.000 0.926 215 S HN 0.287 nan 8.310 nan 0.000 0.539 216 Y N 0.651 120.625 120.300 -0.544 0.000 2.481 216 Y HA 0.315 4.868 4.550 0.004 0.000 0.258 216 Y C 0.226 175.750 175.900 -0.626 0.000 1.103 216 Y CA -1.401 56.231 58.100 -0.781 0.000 1.287 216 Y CB -0.305 37.240 38.460 -1.524 0.000 1.108 216 Y HN 0.605 nan 8.280 nan 0.000 0.529 217 W N 0.426 121.866 121.300 0.232 0.000 2.261 217 W HA 0.408 5.070 4.660 0.003 0.000 0.323 217 W C 0.960 177.529 176.519 0.082 0.000 1.243 217 W CA -0.879 56.543 57.345 0.129 0.000 1.210 217 W CB 0.479 30.034 29.460 0.158 0.000 1.149 217 W HN -0.335 nan 8.180 nan 0.000 0.562 218 S N 2.621 118.484 115.700 0.272 0.000 2.558 218 S HA -0.123 4.349 4.470 0.004 0.000 0.288 218 S C 1.575 176.196 174.600 0.035 0.000 1.318 218 S CA -0.094 58.172 58.200 0.109 0.000 1.056 218 S CB 0.652 63.877 63.200 0.043 0.000 0.853 218 S HN 0.627 nan 8.310 nan 0.000 0.505 219 E N 3.468 123.673 120.200 0.009 0.000 2.265 219 E HA -0.173 4.179 4.350 0.004 0.000 0.196 219 E C 1.574 178.131 176.600 -0.072 0.000 0.996 219 E CA 1.731 58.114 56.400 -0.029 0.000 0.832 219 E CB -1.270 28.391 29.700 -0.065 0.000 0.756 219 E HN 0.855 nan 8.360 nan 0.000 0.491 220 T N -0.686 113.820 114.554 -0.080 0.000 2.929 220 T HA -0.084 4.268 4.350 0.004 0.000 0.271 220 T C 1.567 176.185 174.700 -0.135 0.000 1.085 220 T CA 1.002 63.047 62.100 -0.091 0.000 1.125 220 T CB -0.326 68.493 68.868 -0.081 0.000 0.874 220 T HN 0.071 nan 8.240 nan 0.000 0.494 221 N N 1.917 120.481 118.700 -0.228 0.000 2.289 221 N HA -0.065 4.677 4.740 0.004 0.000 0.184 221 N C 1.528 176.872 175.510 -0.278 0.000 1.016 221 N CA 1.856 54.643 53.050 -0.439 0.000 0.872 221 N CB -0.293 37.546 38.487 -1.080 0.000 0.973 221 N HN 0.774 nan 8.380 nan 0.000 0.433 222 T N -3.425 111.058 114.554 -0.117 0.000 3.176 222 T HA 0.444 4.796 4.350 0.004 0.000 0.263 222 T C 1.136 175.885 174.700 0.081 0.000 1.021 222 T CA 0.207 62.328 62.100 0.035 0.000 0.905 222 T CB 0.692 69.679 68.868 0.199 0.000 1.057 222 T HN 0.230 nan 8.240 nan 0.000 0.558 223 G N 0.366 109.168 108.800 0.004 0.000 2.175 223 G HA2 -0.058 3.904 3.960 0.004 0.000 0.244 223 G HA3 -0.058 3.904 3.960 0.004 0.000 0.244 223 G C 0.411 175.324 174.900 0.023 0.000 0.982 223 G CA -0.375 44.738 45.100 0.021 0.000 0.641 223 G HN 0.977 nan 8.290 nan 0.000 0.527 224 G N -0.910 107.864 108.800 -0.043 0.000 2.547 224 G HA2 0.546 4.508 3.960 0.004 0.000 0.291 224 G HA3 0.546 4.508 3.960 0.004 0.000 0.291 224 G C -0.890 173.968 174.900 -0.069 0.000 1.211 224 G CA 0.497 45.542 45.100 -0.092 0.000 0.950 224 G HN 0.519 nan 8.290 nan 0.000 0.504 225 D N -0.866 119.489 120.400 -0.074 0.000 2.333 225 D HA 0.097 4.739 4.640 0.004 0.000 0.225 225 D C -0.320 175.930 176.300 -0.083 0.000 1.345 225 D CA -0.634 53.321 54.000 -0.075 0.000 0.971 225 D CB 0.607 41.373 40.800 -0.058 0.000 1.451 225 D HN 0.093 nan 8.370 nan 0.000 0.561 226 N N 1.656 120.296 118.700 -0.100 0.000 2.313 226 N HA 0.224 4.966 4.740 0.004 0.000 0.207 226 N C 1.169 176.650 175.510 -0.047 0.000 1.141 226 N CA 0.637 53.638 53.050 -0.081 0.000 0.830 226 N CB 0.553 38.975 38.487 -0.108 0.000 1.008 226 N HN 0.726 nan 8.380 nan 0.000 0.481 227 G N 0.655 109.407 108.800 -0.079 0.000 2.341 227 G HA2 -0.243 3.719 3.960 0.004 0.000 0.292 227 G HA3 -0.243 3.719 3.960 0.004 0.000 0.292 227 G C 1.025 175.776 174.900 -0.249 0.000 1.021 227 G CA 0.857 45.901 45.100 -0.093 0.000 0.905 227 G HN 0.702 nan 8.290 nan 0.000 0.508 228 G N -2.309 106.318 108.800 -0.290 0.000 2.162 228 G HA2 -0.249 3.713 3.960 0.004 0.000 0.260 228 G HA3 -0.249 3.713 3.960 0.004 0.000 0.260 228 G C 0.257 174.836 174.900 -0.535 0.000 0.976 228 G CA 1.223 46.090 45.100 -0.388 0.000 0.655 228 G HN 1.268 nan 8.290 nan 0.000 0.533 229 H N -1.601 117.305 119.070 -0.274 0.000 2.570 229 H HA 0.731 5.289 4.556 0.003 0.000 0.342 229 H C -0.659 174.397 175.328 -0.454 0.000 1.245 229 H CA -0.476 55.449 56.048 -0.206 0.000 1.318 229 H CB 0.948 30.666 29.762 -0.073 0.000 1.694 229 H HN 0.205 nan 8.280 nan 0.000 0.592 230 Y N -0.373 120.047 120.300 0.200 0.000 2.391 230 Y HA 0.470 5.022 4.550 0.003 0.000 0.341 230 Y C -0.079 175.881 175.900 0.100 0.000 0.965 230 Y CA -1.264 56.925 58.100 0.147 0.000 1.067 230 Y CB 1.549 40.125 38.460 0.193 0.000 1.199 230 Y HN 0.733 nan 8.280 nan 0.000 0.450 231 A N 1.513 124.450 122.820 0.195 0.000 2.511 231 A HA 0.444 4.766 4.320 0.004 0.000 0.242 231 A C 1.013 178.632 177.584 0.058 0.000 1.069 231 A CA 0.495 52.593 52.037 0.101 0.000 0.763 231 A CB 0.078 19.116 19.000 0.063 0.000 1.001 231 A HN 1.042 nan 8.150 nan 0.000 0.498 232 A N 2.023 124.831 122.820 -0.020 0.000 2.030 232 A HA 0.547 4.869 4.320 0.004 0.000 0.215 232 A C 1.220 178.617 177.584 -0.313 0.000 1.164 232 A CA 1.293 53.265 52.037 -0.108 0.000 0.697 232 A CB -0.215 18.750 19.000 -0.059 0.000 0.827 232 A HN 1.842 nan 8.150 nan 0.000 0.457 233 A N -0.435 122.087 122.820 -0.498 0.000 2.386 233 A HA 0.706 5.028 4.320 0.004 0.000 0.308 233 A C -2.960 174.329 177.584 -0.492 0.000 1.128 233 A CA -2.104 49.493 52.037 -0.732 0.000 0.789 233 A CB 0.351 18.432 19.000 -1.533 0.000 1.325 233 A HN 0.027 nan 8.150 nan 0.000 0.437 234 P HA 0.118 nan 4.420 nan 0.000 0.261 234 P C -0.501 176.699 177.300 -0.166 0.000 1.173 234 P CA 0.695 63.498 63.100 -0.497 0.000 0.760 234 P CB 0.163 31.425 31.700 -0.730 0.000 0.783 235 L N 2.908 124.111 121.223 -0.033 0.000 2.569 235 L HA 0.239 4.581 4.340 0.004 0.000 0.247 235 L C 2.041 178.972 176.870 0.102 0.000 1.135 235 L CA -0.882 53.990 54.840 0.054 0.000 0.812 235 L CB -0.161 41.955 42.059 0.094 0.000 1.431 235 L HN 0.230 nan 8.230 nan 0.000 0.499 236 L N 0.587 121.879 121.223 0.116 0.000 1.997 236 L HA -0.262 4.080 4.340 0.004 0.000 0.216 236 L C 1.860 178.848 176.870 0.197 0.000 1.074 236 L CA 2.086 57.006 54.840 0.134 0.000 0.763 236 L CB -0.522 41.596 42.059 0.097 0.000 0.890 236 L HN 0.604 nan 8.230 nan 0.000 0.434 237 D N -0.891 119.679 120.400 0.282 0.000 2.269 237 D HA -0.121 4.521 4.640 0.004 0.000 0.208 237 D C 1.765 178.204 176.300 0.232 0.000 0.963 237 D CA 0.896 55.060 54.000 0.274 0.000 0.864 237 D CB -0.208 40.809 40.800 0.363 0.000 0.936 237 D HN 0.437 nan 8.370 nan 0.000 0.505 238 D N 0.354 120.893 120.400 0.232 0.000 2.144 238 D HA -0.055 4.587 4.640 0.004 0.000 0.200 238 D C 2.273 178.728 176.300 0.258 0.000 0.978 238 D CA 0.353 54.516 54.000 0.271 0.000 0.833 238 D CB 0.019 40.969 40.800 0.250 0.000 0.961 238 D HN 0.280 nan 8.370 nan 0.000 0.470 239 I N 1.402 122.068 120.570 0.159 0.000 2.179 239 I HA -0.243 3.929 4.170 0.004 0.000 0.242 239 I C 2.545 178.705 176.117 0.072 0.000 1.088 239 I CA 0.980 62.337 61.300 0.095 0.000 1.357 239 I CB -0.203 37.827 38.000 0.051 0.000 1.051 239 I HN -0.087 nan 8.210 nan 0.000 0.409 240 A N 0.717 123.591 122.820 0.091 0.000 1.933 240 A HA -0.182 4.141 4.320 0.004 0.000 0.218 240 A C 2.520 180.143 177.584 0.065 0.000 1.175 240 A CA 1.939 54.014 52.037 0.062 0.000 0.628 240 A CB -0.799 18.242 19.000 0.068 0.000 0.814 240 A HN 0.445 nan 8.150 nan 0.000 0.444 241 A N -0.382 122.501 122.820 0.105 0.000 1.855 241 A HA -0.060 4.262 4.320 0.004 0.000 0.215 241 A C 2.091 179.729 177.584 0.090 0.000 1.191 241 A CA 1.685 53.780 52.037 0.096 0.000 0.613 241 A CB -0.625 18.450 19.000 0.125 0.000 0.829 241 A HN 0.546 nan 8.150 nan 0.000 0.442 242 I N 0.044 120.702 120.570 0.147 0.000 2.361 242 I HA -0.231 3.941 4.170 0.004 0.000 0.251 242 I C 2.399 178.563 176.117 0.079 0.000 1.133 242 I CA 1.560 62.944 61.300 0.141 0.000 1.413 242 I CB -0.330 37.868 38.000 0.330 0.000 1.073 242 I HN 0.423 nan 8.210 nan 0.000 0.424 243 Q N -1.115 118.710 119.800 0.042 0.000 2.230 243 Q HA -0.226 4.116 4.340 0.004 0.000 0.202 243 Q C 2.098 178.099 176.000 0.002 0.000 0.963 243 Q CA 1.277 57.072 55.803 -0.014 0.000 0.866 243 Q CB -0.380 28.296 28.738 -0.103 0.000 0.931 243 Q HN 0.674 nan 8.270 nan 0.000 0.452 244 H N 0.791 119.797 119.070 -0.107 0.000 2.353 244 H HA -0.091 4.466 4.556 0.003 0.000 0.300 244 H C 1.897 177.107 175.328 -0.196 0.000 1.090 244 H CA 1.031 56.974 56.048 -0.175 0.000 1.327 244 H CB 0.185 29.792 29.762 -0.258 0.000 1.383 244 H HN 0.203 nan 8.280 nan 0.000 0.508 245 L N -0.332 120.670 121.223 -0.369 0.000 2.044 245 L HA -0.166 4.176 4.340 0.004 0.000 0.205 245 L C 1.325 177.792 176.870 -0.670 0.000 1.075 245 L CA 1.144 55.609 54.840 -0.624 0.000 0.747 245 L CB -0.279 41.239 42.059 -0.900 0.000 0.903 245 L HN 0.307 nan 8.230 nan 0.000 0.435 246 Y N -0.537 119.759 120.300 -0.007 0.000 2.612 246 Y HA 0.487 5.039 4.550 0.004 0.000 0.250 246 Y C 0.998 176.893 175.900 -0.010 0.000 1.175 246 Y CA -0.282 57.814 58.100 -0.006 0.000 1.205 246 Y CB 0.152 38.604 38.460 -0.013 0.000 1.201 246 Y HN 0.167 nan 8.280 nan 0.000 0.532 247 G N 1.001 109.841 108.800 0.066 0.000 2.716 247 G HA2 0.112 4.074 3.960 0.004 0.000 0.686 247 G HA3 0.112 4.074 3.960 0.004 0.000 0.686 247 G C -0.277 174.637 174.900 0.023 0.000 1.337 247 G CA -0.779 44.351 45.100 0.051 0.000 0.829 247 G HN 0.609 nan 8.290 nan 0.000 0.599 248 A N 1.062 123.883 122.820 0.001 0.000 2.401 248 A HA 0.598 4.920 4.320 0.004 0.000 0.259 248 A C 0.710 178.339 177.584 0.076 0.000 1.103 248 A CA 0.138 52.129 52.037 -0.078 0.000 0.789 248 A CB 0.565 19.557 19.000 -0.014 0.000 1.035 248 A HN 1.319 nan 8.150 nan 0.000 0.491 249 N N 2.690 121.431 118.700 0.069 0.000 2.415 249 N HA 0.157 4.899 4.740 0.004 0.000 0.250 249 N C 0.414 176.209 175.510 0.474 0.000 1.127 249 N CA -0.123 53.073 53.050 0.242 0.000 0.945 249 N CB 0.220 38.829 38.487 0.203 0.000 1.196 249 N HN 0.607 nan 8.380 nan 0.000 0.499 250 L N 1.760 123.176 121.223 0.321 0.000 2.610 250 L HA 0.005 4.347 4.340 0.004 0.000 0.232 250 L C 1.490 178.468 176.870 0.180 0.000 1.149 250 L CA 0.329 55.331 54.840 0.270 0.000 0.872 250 L CB -0.257 41.912 42.059 0.183 0.000 0.992 250 L HN 0.506 nan 8.230 nan 0.000 0.447 251 S N -3.095 112.714 115.700 0.182 0.000 2.554 251 S HA 0.090 4.562 4.470 0.004 0.000 0.226 251 S C 0.739 175.413 174.600 0.123 0.000 0.980 251 S CA -0.495 57.777 58.200 0.120 0.000 0.939 251 S CB -0.085 63.173 63.200 0.097 0.000 0.832 251 S HN 0.132 nan 8.310 nan 0.000 0.486 252 T N 3.868 118.534 114.554 0.187 0.000 2.794 252 T HA 0.371 4.723 4.350 0.004 0.000 0.296 252 T C 0.115 174.854 174.700 0.065 0.000 0.949 252 T CA -0.366 61.838 62.100 0.173 0.000 1.101 252 T CB 0.299 69.381 68.868 0.356 0.000 0.905 252 T HN 0.437 nan 8.240 nan 0.000 0.516 253 R N 1.341 121.866 120.500 0.041 0.000 3.225 253 R HA -0.179 4.163 4.340 0.004 0.000 0.245 253 R C 1.262 177.547 176.300 -0.025 0.000 0.928 253 R CA 0.743 56.839 56.100 -0.006 0.000 0.632 253 R CB -2.201 28.096 30.300 -0.005 0.000 1.038 253 R HN 0.905 nan 8.270 nan 0.000 0.461 254 T N -3.395 111.150 114.554 -0.015 0.000 3.118 254 T HA 0.076 4.428 4.350 0.004 0.000 0.260 254 T C 1.272 175.958 174.700 -0.025 0.000 1.139 254 T CA 0.446 62.532 62.100 -0.024 0.000 1.085 254 T CB 0.421 69.286 68.868 -0.006 0.000 0.934 254 T HN 0.499 nan 8.240 nan 0.000 0.518 255 G N 0.657 109.441 108.800 -0.027 0.000 2.525 255 G HA2 0.440 4.402 3.960 0.004 0.000 0.287 255 G HA3 0.440 4.402 3.960 0.004 0.000 0.287 255 G C -1.046 173.834 174.900 -0.034 0.000 1.350 255 G CA -0.790 44.293 45.100 -0.029 0.000 1.039 255 G HN 0.207 nan 8.290 nan 0.000 0.513 256 D N 0.805 121.184 120.400 -0.034 0.000 2.338 256 D HA 0.347 4.989 4.640 0.004 0.000 0.255 256 D C 0.147 176.415 176.300 -0.054 0.000 1.237 256 D CA 0.536 54.517 54.000 -0.032 0.000 0.883 256 D CB 0.828 41.611 40.800 -0.028 0.000 1.087 256 D HN 0.098 nan 8.370 nan 0.000 0.485 257 T N 1.027 115.552 114.554 -0.049 0.000 2.859 257 T HA 0.482 4.834 4.350 0.004 0.000 0.281 257 T C 0.134 174.758 174.700 -0.128 0.000 1.005 257 T CA -0.737 61.276 62.100 -0.145 0.000 1.025 257 T CB 1.783 70.527 68.868 -0.206 0.000 0.977 257 T HN -0.044 nan 8.240 nan 0.000 0.458 258 V N 3.325 123.100 119.914 -0.233 0.000 2.409 258 V HA 0.422 4.544 4.120 0.004 0.000 0.291 258 V C -1.196 174.737 176.094 -0.268 0.000 1.020 258 V CA -0.910 61.318 62.300 -0.120 0.000 0.848 258 V CB 0.687 32.461 31.823 -0.081 0.000 0.990 258 V HN 0.796 nan 8.190 nan 0.000 0.430 259 Y N 2.853 123.156 120.300 0.004 0.000 2.387 259 Y HA 0.786 5.338 4.550 0.003 0.000 0.336 259 Y C 1.023 176.886 175.900 -0.062 0.000 1.067 259 Y CA 0.931 58.996 58.100 -0.060 0.000 1.114 259 Y CB 1.897 40.389 38.460 0.053 0.000 1.208 259 Y HN 0.948 nan 8.280 nan 0.000 0.458 260 G N 1.588 110.446 108.800 0.097 0.000 2.662 260 G HA2 -0.239 3.723 3.960 0.004 0.000 0.236 260 G HA3 -0.239 3.723 3.960 0.004 0.000 0.236 260 G C -0.741 174.108 174.900 -0.085 0.000 1.212 260 G CA -0.799 44.386 45.100 0.142 0.000 0.968 260 G HN 0.411 nan 8.290 nan 0.000 0.576 261 F N 2.694 122.647 119.950 0.005 0.000 2.410 261 F HA 0.447 4.976 4.527 0.004 0.000 0.334 261 F C 1.658 177.418 175.800 -0.068 0.000 1.134 261 F CA 0.808 58.773 58.000 -0.058 0.000 1.227 261 F CB 0.542 39.489 39.000 -0.088 0.000 1.194 261 F HN 0.542 nan 8.300 nan 0.000 0.571 262 N N 0.095 118.859 118.700 0.106 0.000 2.708 262 N HA -0.232 4.511 4.740 0.004 0.000 0.249 262 N C -0.177 175.310 175.510 -0.038 0.000 1.097 262 N CA 0.738 53.802 53.050 0.023 0.000 0.710 262 N CB -1.294 37.208 38.487 0.025 0.000 1.032 262 N HN 0.440 nan 8.380 nan 0.000 0.551 263 S N 0.907 116.560 115.700 -0.079 0.000 2.576 263 S HA 0.216 4.689 4.470 0.004 0.000 0.276 263 S C 1.182 175.687 174.600 -0.159 0.000 1.339 263 S CA -0.252 57.858 58.200 -0.149 0.000 1.039 263 S CB 0.493 63.572 63.200 -0.201 0.000 0.902 263 S HN 0.438 nan 8.310 nan 0.000 0.516 264 N N 1.777 120.358 118.700 -0.199 0.000 2.282 264 N HA 0.034 4.776 4.740 0.004 0.000 0.240 264 N C 0.895 176.277 175.510 -0.214 0.000 1.182 264 N CA 0.252 53.200 53.050 -0.170 0.000 0.874 264 N CB -0.354 38.052 38.487 -0.136 0.000 1.126 264 N HN 0.596 nan 8.380 nan 0.000 0.516 265 T N -3.834 110.544 114.554 -0.292 0.000 2.985 265 T HA 0.161 4.513 4.350 0.004 0.000 0.266 265 T C 1.547 176.108 174.700 -0.231 0.000 1.076 265 T CA 0.832 62.740 62.100 -0.320 0.000 1.135 265 T CB -0.702 67.894 68.868 -0.453 0.000 0.890 265 T HN 0.399 nan 8.240 nan 0.000 0.480 266 G N 1.901 110.578 108.800 -0.204 0.000 2.198 266 G HA2 -0.215 3.747 3.960 0.004 0.000 0.260 266 G HA3 -0.215 3.747 3.960 0.004 0.000 0.260 266 G C -0.106 174.683 174.900 -0.185 0.000 1.025 266 G CA -0.221 44.787 45.100 -0.154 0.000 0.769 266 G HN 0.621 nan 8.290 nan 0.000 0.507 267 R N 0.211 120.533 120.500 -0.297 0.000 2.476 267 R HA 0.318 4.660 4.340 0.004 0.000 0.305 267 R C 0.999 177.031 176.300 -0.446 0.000 0.965 267 R CA -0.264 55.566 56.100 -0.449 0.000 0.867 267 R CB 1.326 31.120 30.300 -0.843 0.000 1.176 267 R HN 0.338 nan 8.270 nan 0.000 0.447 268 D N 2.793 123.044 120.400 -0.248 0.000 2.149 268 D HA -0.217 4.425 4.640 0.004 0.000 0.198 268 D C 1.288 177.523 176.300 -0.107 0.000 0.990 268 D CA 1.454 55.380 54.000 -0.124 0.000 0.839 268 D CB -0.306 40.493 40.800 -0.002 0.000 0.948 268 D HN 0.584 nan 8.370 nan 0.000 0.460 269 F N -0.614 119.317 119.950 -0.032 0.000 2.811 269 F HA 0.328 4.857 4.527 0.003 0.000 0.301 269 F C 1.621 177.408 175.800 -0.023 0.000 1.151 269 F CA -0.148 57.854 58.000 0.003 0.000 1.412 269 F CB -0.351 38.666 39.000 0.028 0.000 1.113 269 F HN -0.119 nan 8.300 nan 0.000 0.579 270 L N -0.184 120.723 121.223 -0.527 0.000 2.766 270 L HA 0.331 4.673 4.340 0.004 0.000 0.242 270 L C -0.015 176.667 176.870 -0.313 0.000 1.136 270 L CA -0.105 54.395 54.840 -0.567 0.000 0.933 270 L CB 0.006 41.660 42.059 -0.676 0.000 1.241 270 L HN 0.020 nan 8.230 nan 0.000 0.522 271 S N -1.000 114.569 115.700 -0.218 0.000 2.599 271 S HA 0.693 5.165 4.470 0.004 0.000 0.294 271 S C -0.371 174.125 174.600 -0.174 0.000 1.094 271 S CA -0.527 57.562 58.200 -0.184 0.000 0.931 271 S CB 2.827 65.907 63.200 -0.200 0.000 1.093 271 S HN 0.050 nan 8.310 nan 0.000 0.488 272 T N -0.168 114.204 114.554 -0.302 0.000 2.894 272 T HA 0.591 4.943 4.350 0.004 0.000 0.309 272 T C -0.008 174.398 174.700 -0.490 0.000 1.208 272 T CA -0.215 61.632 62.100 -0.423 0.000 1.016 272 T CB 1.476 69.977 68.868 -0.611 0.000 1.192 272 T HN 0.760 nan 8.240 nan 0.000 0.491 273 T N -0.484 113.908 114.554 -0.271 0.000 3.091 273 T HA 0.480 4.832 4.350 0.004 0.000 0.277 273 T C 0.372 175.129 174.700 0.096 0.000 0.996 273 T CA 0.386 62.448 62.100 -0.062 0.000 0.897 273 T CB -0.245 68.609 68.868 -0.022 0.000 1.109 273 T HN 1.006 nan 8.240 nan 0.000 0.534 274 S N 0.070 115.814 115.700 0.073 0.000 2.565 274 S HA 0.432 4.904 4.470 0.004 0.000 0.269 274 S C 0.230 174.976 174.600 0.243 0.000 1.153 274 S CA -0.549 57.773 58.200 0.203 0.000 0.835 274 S CB 1.277 64.539 63.200 0.103 0.000 1.122 274 S HN -0.038 nan 8.310 nan 0.000 0.462 275 N N 1.440 120.298 118.700 0.265 0.000 2.272 275 N HA -0.073 4.669 4.740 0.004 0.000 0.185 275 N C 1.452 177.171 175.510 0.349 0.000 1.014 275 N CA 2.059 55.321 53.050 0.354 0.000 0.870 275 N CB -0.301 38.327 38.487 0.235 0.000 0.975 275 N HN 0.543 nan 8.380 nan 0.000 0.433 276 S N -0.759 115.063 115.700 0.203 0.000 2.461 276 S HA -0.052 4.420 4.470 0.004 0.000 0.228 276 S C 0.603 175.276 174.600 0.121 0.000 1.005 276 S CA 0.076 58.364 58.200 0.146 0.000 0.942 276 S CB -0.077 63.181 63.200 0.097 0.000 0.776 276 S HN 0.484 nan 8.310 nan 0.000 0.514 277 Q N 2.206 122.075 119.800 0.115 0.000 2.337 277 Q HA 0.122 4.464 4.340 0.004 0.000 0.255 277 Q C -0.985 175.062 176.000 0.078 0.000 0.997 277 Q CA -0.407 55.416 55.803 0.034 0.000 0.925 277 Q CB 0.338 29.067 28.738 -0.015 0.000 1.212 277 Q HN -0.025 nan 8.270 nan 0.000 0.436 278 K N 2.404 122.772 120.400 -0.055 0.000 2.118 278 K HA 0.334 4.656 4.320 0.004 0.000 0.267 278 K C -0.228 176.328 176.600 -0.075 0.000 0.991 278 K CA -0.472 55.766 56.287 -0.082 0.000 0.916 278 K CB 1.408 33.773 32.500 -0.225 0.000 1.041 278 K HN 0.521 nan 8.250 nan 0.000 0.455 279 V N -0.680 119.226 119.914 -0.012 0.000 2.667 279 V HA 0.693 4.815 4.120 0.004 0.000 0.308 279 V C -0.137 175.940 176.094 -0.028 0.000 1.048 279 V CA -0.922 61.425 62.300 0.077 0.000 0.928 279 V CB 1.273 33.262 31.823 0.277 0.000 1.004 279 V HN 0.627 nan 8.190 nan 0.000 0.444 280 I N 5.588 126.206 120.570 0.080 0.000 2.529 280 I HA 0.720 4.892 4.170 0.004 0.000 0.284 280 I C -0.914 175.303 176.117 0.165 0.000 1.088 280 I CA -0.139 61.156 61.300 -0.009 0.000 1.062 280 I CB 1.615 39.617 38.000 0.004 0.000 1.218 280 I HN 0.894 nan 8.210 nan 0.000 0.442 281 F N 4.278 124.248 119.950 0.034 0.000 2.773 281 F HA 0.917 5.445 4.527 0.003 0.000 0.314 281 F C -1.445 174.378 175.800 0.039 0.000 1.160 281 F CA -1.302 56.750 58.000 0.086 0.000 0.920 281 F CB 1.249 40.383 39.000 0.223 0.000 1.323 281 F HN 0.321 nan 8.300 nan 0.000 0.457 282 A N 1.473 124.508 122.820 0.358 0.000 2.304 282 A HA 0.872 5.194 4.320 0.004 0.000 0.314 282 A C -0.659 177.169 177.584 0.407 0.000 1.187 282 A CA -0.359 51.816 52.037 0.230 0.000 0.810 282 A CB 0.502 19.569 19.000 0.111 0.000 1.183 282 A HN 1.682 nan 8.150 nan 0.000 0.487 283 A N 3.046 126.114 122.820 0.413 0.000 2.320 283 A HA 0.545 4.867 4.320 0.004 0.000 0.287 283 A C -0.391 177.379 177.584 0.310 0.000 1.181 283 A CA -0.324 51.909 52.037 0.327 0.000 0.831 283 A CB 0.249 19.370 19.000 0.201 0.000 1.102 283 A HN 1.113 nan 8.150 nan 0.000 0.513 284 W N 4.078 125.471 121.300 0.154 0.000 2.471 284 W HA 0.510 5.172 4.660 0.003 0.000 0.318 284 W C -1.721 174.896 176.519 0.163 0.000 1.034 284 W CA -0.398 57.031 57.345 0.139 0.000 1.224 284 W CB 1.391 30.939 29.460 0.146 0.000 1.335 284 W HN 0.714 nan 8.180 nan 0.000 0.452 285 D N 4.046 123.987 120.400 -0.764 0.000 2.970 285 D HA 0.363 5.005 4.640 0.004 0.000 0.230 285 D C -0.301 175.556 176.300 -0.738 0.000 1.276 285 D CA -0.209 53.492 54.000 -0.499 0.000 0.910 285 D CB 2.392 43.127 40.800 -0.110 0.000 1.590 285 D HN 0.439 nan 8.370 nan 0.000 0.551 286 A N 2.067 124.582 122.820 -0.508 0.000 2.345 286 A HA 0.620 4.943 4.320 0.004 0.000 0.225 286 A C 0.831 178.310 177.584 -0.174 0.000 1.243 286 A CA 0.737 52.557 52.037 -0.362 0.000 0.875 286 A CB 0.119 19.037 19.000 -0.137 0.000 0.929 286 A HN 0.661 nan 8.150 nan 0.000 0.502 287 G N -3.165 105.551 108.800 -0.139 0.000 2.328 287 G HA2 0.598 4.560 3.960 0.004 0.000 0.295 287 G HA3 0.598 4.560 3.960 0.004 0.000 0.295 287 G C -0.031 174.837 174.900 -0.054 0.000 1.413 287 G CA 0.200 45.254 45.100 -0.078 0.000 0.817 287 G HN 1.949 nan 8.290 nan 0.000 0.546 288 G N -0.484 108.293 108.800 -0.037 0.000 2.710 288 G HA2 0.096 4.059 3.960 0.004 0.000 0.668 288 G HA3 0.096 4.059 3.960 0.004 0.000 0.668 288 G C -0.804 174.082 174.900 -0.023 0.000 1.320 288 G CA -0.205 44.879 45.100 -0.026 0.000 0.860 288 G HN 1.206 nan 8.290 nan 0.000 0.538 289 N N 2.137 120.827 118.700 -0.016 0.000 2.485 289 N HA 0.378 5.120 4.740 0.004 0.000 0.243 289 N C -0.910 174.598 175.510 -0.003 0.000 0.987 289 N CA -0.246 52.797 53.050 -0.012 0.000 0.940 289 N CB 1.066 39.548 38.487 -0.008 0.000 1.122 289 N HN 0.535 nan 8.380 nan 0.000 0.509 290 D N 0.892 121.293 120.400 0.002 0.000 2.269 290 D HA 0.442 5.084 4.640 0.004 0.000 0.244 290 D C -0.081 176.237 176.300 0.029 0.000 0.992 290 D CA -0.061 53.967 54.000 0.047 0.000 0.894 290 D CB 1.938 42.800 40.800 0.104 0.000 1.248 290 D HN 0.162 nan 8.370 nan 0.000 0.468 291 T N 0.825 115.444 114.554 0.108 0.000 2.886 291 T HA 0.329 4.682 4.350 0.004 0.000 0.292 291 T C -0.664 174.197 174.700 0.268 0.000 1.012 291 T CA -0.569 61.588 62.100 0.095 0.000 0.982 291 T CB 0.921 69.820 68.868 0.052 0.000 1.018 291 T HN 0.088 nan 8.240 nan 0.000 0.451 292 F N 3.154 123.058 119.950 -0.077 0.000 2.350 292 F HA 0.321 4.850 4.527 0.003 0.000 0.365 292 F C 0.512 175.980 175.800 -0.553 0.000 1.122 292 F CA -1.748 56.043 58.000 -0.348 0.000 1.139 292 F CB 0.614 39.413 39.000 -0.335 0.000 1.220 292 F HN 0.466 nan 8.300 nan 0.000 0.499 293 D N 4.229 124.433 120.400 -0.326 0.000 2.443 293 D HA 0.176 4.818 4.640 0.004 0.000 0.221 293 D C -0.518 175.726 176.300 -0.093 0.000 1.097 293 D CA -0.190 53.713 54.000 -0.162 0.000 0.865 293 D CB 0.164 40.966 40.800 0.004 0.000 1.034 293 D HN 0.129 nan 8.370 nan 0.000 0.511 294 F N 1.597 121.719 119.950 0.288 0.000 2.855 294 F HA 0.099 4.628 4.527 0.003 0.000 0.317 294 F C 2.176 178.055 175.800 0.133 0.000 1.169 294 F CA -0.539 57.684 58.000 0.372 0.000 1.299 294 F CB -0.174 39.065 39.000 0.397 0.000 0.962 294 F HN 0.268 nan 8.300 nan 0.000 0.506 295 S N -0.853 114.870 115.700 0.038 0.000 2.419 295 S HA -0.098 4.374 4.470 0.004 0.000 0.233 295 S C 2.177 176.491 174.600 -0.477 0.000 1.016 295 S CA 1.188 59.282 58.200 -0.176 0.000 0.974 295 S CB -0.656 62.435 63.200 -0.182 0.000 0.786 295 S HN 0.403 nan 8.310 nan 0.000 0.492 296 G N -0.504 107.509 108.800 -1.311 0.000 2.920 296 G HA2 0.224 4.186 3.960 0.004 0.000 0.208 296 G HA3 0.224 4.186 3.960 0.004 0.000 0.208 296 G C -0.216 174.338 174.900 -0.577 0.000 1.159 296 G CA -0.245 44.028 45.100 -1.380 0.000 0.784 296 G HN 0.450 nan 8.290 nan 0.000 0.535 297 Y N 0.377 120.628 120.300 -0.082 0.000 2.310 297 Y HA 0.352 4.904 4.550 0.003 0.000 0.326 297 Y C 1.777 177.688 175.900 0.020 0.000 1.151 297 Y CA -0.539 57.613 58.100 0.086 0.000 1.195 297 Y CB 1.826 40.384 38.460 0.163 0.000 1.210 297 Y HN 0.054 nan 8.280 nan 0.000 0.483 298 T N -1.680 112.998 114.554 0.208 0.000 3.044 298 T HA 0.466 4.818 4.350 0.004 0.000 0.250 298 T C 0.798 175.544 174.700 0.076 0.000 1.081 298 T CA 0.172 62.333 62.100 0.101 0.000 1.040 298 T CB -0.144 68.766 68.868 0.070 0.000 0.962 298 T HN 0.585 nan 8.240 nan 0.000 0.506 299 A N 2.214 125.079 122.820 0.075 0.000 2.346 299 A HA 0.510 4.833 4.320 0.004 0.000 0.252 299 A C 0.191 177.783 177.584 0.014 0.000 1.089 299 A CA -0.698 51.349 52.037 0.017 0.000 0.797 299 A CB -0.023 18.953 19.000 -0.039 0.000 1.047 299 A HN 0.409 nan 8.150 nan 0.000 0.494 300 N N 1.232 119.928 118.700 -0.008 0.000 2.497 300 N HA 0.239 4.981 4.740 0.004 0.000 0.268 300 N C -0.295 175.202 175.510 -0.022 0.000 1.171 300 N CA 0.398 53.442 53.050 -0.009 0.000 0.948 300 N CB 0.631 39.105 38.487 -0.022 0.000 1.069 300 N HN 0.619 nan 8.380 nan 0.000 0.460 301 Q N 1.443 121.243 119.800 -0.000 0.000 2.416 301 Q HA 0.563 4.905 4.340 0.004 0.000 0.279 301 Q C -0.475 175.525 176.000 0.000 0.000 1.101 301 Q CA -0.813 54.984 55.803 -0.009 0.000 0.830 301 Q CB 2.535 31.297 28.738 0.040 0.000 1.402 301 Q HN 0.301 nan 8.270 nan 0.000 0.445 302 R N 1.406 121.901 120.500 -0.008 0.000 2.468 302 R HA 0.500 4.842 4.340 0.004 0.000 0.302 302 R C -1.067 175.274 176.300 0.068 0.000 1.041 302 R CA -0.322 55.777 56.100 -0.002 0.000 0.899 302 R CB 0.978 31.225 30.300 -0.089 0.000 1.167 302 R HN 0.524 nan 8.270 nan 0.000 0.483 303 I N 2.329 122.977 120.570 0.131 0.000 2.362 303 I HA 0.256 4.428 4.170 0.004 0.000 0.289 303 I C -0.298 175.940 176.117 0.201 0.000 0.994 303 I CA -0.841 60.597 61.300 0.231 0.000 1.158 303 I CB 1.638 39.849 38.000 0.351 0.000 1.315 303 I HN 0.350 nan 8.210 nan 0.000 0.451 304 N N 6.967 125.793 118.700 0.211 0.000 2.417 304 N HA 0.383 5.125 4.740 0.004 0.000 0.274 304 N C -0.108 175.489 175.510 0.144 0.000 0.987 304 N CA -0.458 52.687 53.050 0.158 0.000 0.912 304 N CB 1.747 40.324 38.487 0.150 0.000 1.177 304 N HN 0.604 nan 8.380 nan 0.000 0.490 305 L N 1.761 123.036 121.223 0.087 0.000 2.629 305 L HA 0.225 4.568 4.340 0.004 0.000 0.230 305 L C 0.473 177.338 176.870 -0.008 0.000 1.151 305 L CA -0.070 54.764 54.840 -0.010 0.000 0.924 305 L CB -0.345 41.682 42.059 -0.053 0.000 1.137 305 L HN 0.392 nan 8.230 nan 0.000 0.457 306 N N 1.704 120.428 118.700 0.039 0.000 2.530 306 N HA 0.072 4.814 4.740 0.004 0.000 0.277 306 N C -0.033 175.492 175.510 0.025 0.000 1.168 306 N CA -0.147 52.925 53.050 0.035 0.000 0.979 306 N CB 1.035 39.554 38.487 0.055 0.000 1.141 306 N HN 0.277 nan 8.380 nan 0.000 0.459 307 E N 0.669 120.883 120.200 0.024 0.000 2.415 307 E HA 0.031 4.383 4.350 0.004 0.000 0.262 307 E C -0.336 176.287 176.600 0.039 0.000 1.038 307 E CA -0.211 56.206 56.400 0.029 0.000 0.921 307 E CB 0.581 30.307 29.700 0.042 0.000 0.950 307 E HN 0.445 nan 8.360 nan 0.000 0.438 308 K N -0.678 119.736 120.400 0.024 0.000 3.472 308 K HA -0.219 4.103 4.320 0.004 0.000 0.315 308 K C -0.273 176.311 176.600 -0.026 0.000 1.320 308 K CA 1.090 57.385 56.287 0.014 0.000 0.962 308 K CB -1.884 30.665 32.500 0.081 0.000 1.251 308 K HN 0.770 nan 8.250 nan 0.000 0.443 309 S N -0.287 115.390 115.700 -0.039 0.000 2.690 309 S HA 0.725 5.197 4.470 0.004 0.000 0.291 309 S C -0.153 174.366 174.600 -0.135 0.000 1.138 309 S CA -0.929 57.285 58.200 0.023 0.000 1.013 309 S CB 1.159 64.424 63.200 0.108 0.000 1.053 309 S HN 0.148 nan 8.310 nan 0.000 0.539 310 F N 0.819 120.832 119.950 0.105 0.000 2.458 310 F HA 0.632 5.161 4.527 0.003 0.000 0.330 310 F C 0.829 176.758 175.800 0.215 0.000 1.082 310 F CA -0.258 57.782 58.000 0.066 0.000 0.995 310 F CB 2.272 41.210 39.000 -0.104 0.000 1.170 310 F HN 0.622 nan 8.300 nan 0.000 0.478 311 S N 0.536 116.416 115.700 0.300 0.000 2.600 311 S HA 0.433 4.905 4.470 0.004 0.000 0.300 311 S C -1.628 173.056 174.600 0.140 0.000 1.087 311 S CA -0.918 57.408 58.200 0.210 0.000 0.965 311 S CB 1.553 64.824 63.200 0.119 0.000 1.089 311 S HN 0.368 nan 8.310 nan 0.000 0.496 312 D N 2.060 122.492 120.400 0.054 0.000 2.454 312 D HA 0.457 5.099 4.640 0.004 0.000 0.225 312 D C -0.949 175.256 176.300 -0.158 0.000 1.081 312 D CA -0.043 53.939 54.000 -0.030 0.000 0.864 312 D CB 1.291 42.072 40.800 -0.030 0.000 1.040 312 D HN 0.097 nan 8.370 nan 0.000 0.517 313 V N 0.499 120.235 119.914 -0.297 0.000 2.604 313 V HA 0.609 4.731 4.120 0.004 0.000 0.305 313 V C 1.183 176.913 176.094 -0.608 0.000 1.043 313 V CA -0.615 61.384 62.300 -0.501 0.000 0.888 313 V CB 1.800 33.105 31.823 -0.864 0.000 0.995 313 V HN 0.783 nan 8.190 nan 0.000 0.429 314 G N 2.903 111.217 108.800 -0.811 0.000 2.203 314 G HA2 0.039 4.001 3.960 0.004 0.000 0.263 314 G HA3 0.039 4.001 3.960 0.004 0.000 0.263 314 G C 1.154 175.709 174.900 -0.575 0.000 1.012 314 G CA 0.916 45.236 45.100 -1.299 0.000 0.749 314 G HN 2.365 nan 8.290 nan 0.000 0.512 315 G N -2.867 105.741 108.800 -0.320 0.000 2.194 315 G HA2 -0.037 3.925 3.960 0.004 0.000 0.236 315 G HA3 -0.037 3.925 3.960 0.004 0.000 0.236 315 G C 0.268 175.078 174.900 -0.149 0.000 0.987 315 G CA 0.627 45.620 45.100 -0.178 0.000 0.635 315 G HN 1.196 nan 8.290 nan 0.000 0.520 316 L N 0.115 121.223 121.223 -0.192 0.000 2.376 316 L HA 0.789 5.131 4.340 0.004 0.000 0.267 316 L C 0.503 177.312 176.870 -0.103 0.000 1.035 316 L CA -0.611 54.148 54.840 -0.135 0.000 0.800 316 L CB 1.172 43.140 42.059 -0.152 0.000 1.290 316 L HN 0.130 nan 8.230 nan 0.000 0.462 317 K N -0.166 120.198 120.400 -0.060 0.000 2.376 317 K HA 0.550 4.872 4.320 0.004 0.000 0.257 317 K C 0.109 176.717 176.600 0.013 0.000 0.939 317 K CA -0.258 56.037 56.287 0.012 0.000 0.809 317 K CB 1.543 34.070 32.500 0.045 0.000 1.121 317 K HN 0.736 nan 8.250 nan 0.000 0.425 318 G N 2.748 111.607 108.800 0.097 0.000 2.323 318 G HA2 -0.288 3.674 3.960 0.004 0.000 0.292 318 G HA3 -0.288 3.674 3.960 0.004 0.000 0.292 318 G C 0.317 175.210 174.900 -0.012 0.000 1.040 318 G CA 0.705 45.819 45.100 0.024 0.000 0.942 318 G HN 0.855 nan 8.290 nan 0.000 0.506 319 N N -1.380 117.292 118.700 -0.046 0.000 2.299 319 N HA 0.136 4.878 4.740 0.004 0.000 0.187 319 N C 0.291 175.670 175.510 -0.220 0.000 1.099 319 N CA 0.475 53.453 53.050 -0.121 0.000 0.867 319 N CB 0.823 39.208 38.487 -0.170 0.000 0.974 319 N HN 0.371 nan 8.380 nan 0.000 0.477 320 V N 1.196 120.970 119.914 -0.235 0.000 2.656 320 V HA 0.561 4.683 4.120 0.004 0.000 0.307 320 V C -0.474 175.445 176.094 -0.292 0.000 1.051 320 V CA -0.592 61.424 62.300 -0.473 0.000 0.893 320 V CB 1.840 33.256 31.823 -0.678 0.000 0.999 320 V HN 0.473 nan 8.190 nan 0.000 0.426 321 S N 4.653 120.158 115.700 -0.324 0.000 2.638 321 S HA 0.801 5.273 4.470 0.004 0.000 0.274 321 S C -1.158 173.401 174.600 -0.068 0.000 1.157 321 S CA -0.864 57.113 58.200 -0.371 0.000 0.826 321 S CB 2.042 64.704 63.200 -0.896 0.000 1.139 321 S HN 0.437 nan 8.310 nan 0.000 0.474 322 I N 1.331 121.866 120.570 -0.059 0.000 2.436 322 I HA 0.611 4.783 4.170 0.004 0.000 0.289 322 I C 0.537 176.685 176.117 0.051 0.000 1.010 322 I CA -0.954 60.383 61.300 0.061 0.000 1.098 322 I CB 1.744 39.770 38.000 0.043 0.000 1.266 322 I HN 0.968 nan 8.210 nan 0.000 0.434 323 A N 4.577 127.488 122.820 0.152 0.000 2.448 323 A HA 0.621 4.943 4.320 0.004 0.000 0.239 323 A C 0.575 178.282 177.584 0.204 0.000 1.080 323 A CA -0.171 51.997 52.037 0.218 0.000 0.779 323 A CB 0.268 19.523 19.000 0.425 0.000 1.026 323 A HN 0.861 nan 8.150 nan 0.000 0.499 324 A N -0.008 122.932 122.820 0.199 0.000 2.511 324 A HA 0.477 4.799 4.320 0.004 0.000 0.242 324 A C 1.605 179.327 177.584 0.231 0.000 1.069 324 A CA 0.772 52.912 52.037 0.171 0.000 0.763 324 A CB -0.840 18.246 19.000 0.143 0.000 1.001 324 A HN 2.771 nan 8.150 nan 0.000 0.498 325 G N 0.603 109.495 108.800 0.153 0.000 2.162 325 G HA2 -0.143 3.819 3.960 0.004 0.000 0.260 325 G HA3 -0.143 3.819 3.960 0.004 0.000 0.260 325 G C 0.131 175.062 174.900 0.052 0.000 0.976 325 G CA 0.263 45.442 45.100 0.132 0.000 0.655 325 G HN 1.410 nan 8.290 nan 0.000 0.533 326 V N 0.792 120.718 119.914 0.021 0.000 2.483 326 V HA 0.702 4.825 4.120 0.004 0.000 0.295 326 V C 0.394 176.436 176.094 -0.087 0.000 1.035 326 V CA -0.058 62.178 62.300 -0.106 0.000 0.896 326 V CB 1.938 33.697 31.823 -0.106 0.000 0.986 326 V HN 0.250 nan 8.190 nan 0.000 0.447 327 T N 6.045 120.531 114.554 -0.114 0.000 2.791 327 T HA 0.534 4.886 4.350 0.004 0.000 0.288 327 T C -0.467 174.151 174.700 -0.137 0.000 0.999 327 T CA -0.263 61.779 62.100 -0.097 0.000 0.952 327 T CB 0.583 69.412 68.868 -0.064 0.000 0.938 327 T HN 0.247 nan 8.240 nan 0.000 0.444 328 I N 3.716 124.171 120.570 -0.192 0.000 2.336 328 I HA 0.357 4.529 4.170 0.004 0.000 0.292 328 I C 0.915 176.911 176.117 -0.202 0.000 0.991 328 I CA -0.687 60.442 61.300 -0.284 0.000 1.227 328 I CB 1.546 39.165 38.000 -0.635 0.000 1.366 328 I HN 0.625 nan 8.210 nan 0.000 0.466 329 E N 3.598 123.719 120.200 -0.132 0.000 2.166 329 E HA 0.081 4.433 4.350 0.004 0.000 0.192 329 E C -0.104 176.469 176.600 -0.045 0.000 0.967 329 E CA 0.843 57.202 56.400 -0.068 0.000 0.840 329 E CB 0.271 29.952 29.700 -0.032 0.000 0.795 329 E HN 0.531 nan 8.360 nan 0.000 0.470 330 N N -0.349 118.322 118.700 -0.048 0.000 2.381 330 N HA 0.683 5.425 4.740 0.004 0.000 0.294 330 N C -1.169 174.344 175.510 0.006 0.000 1.216 330 N CA -0.591 52.460 53.050 0.001 0.000 0.803 330 N CB 2.113 40.612 38.487 0.019 0.000 1.372 330 N HN 0.028 nan 8.380 nan 0.000 0.500 331 A N 0.587 123.443 122.820 0.059 0.000 2.520 331 A HA 0.722 5.045 4.320 0.004 0.000 0.298 331 A C -1.297 176.348 177.584 0.102 0.000 1.051 331 A CA -0.581 51.515 52.037 0.098 0.000 0.690 331 A CB 0.953 20.047 19.000 0.157 0.000 1.281 331 A HN 0.567 nan 8.150 nan 0.000 0.402 332 I N 2.294 122.916 120.570 0.086 0.000 2.439 332 I HA 0.498 4.670 4.170 0.004 0.000 0.285 332 I C 0.922 177.127 176.117 0.147 0.000 1.021 332 I CA -0.601 60.748 61.300 0.082 0.000 1.091 332 I CB 2.005 40.018 38.000 0.020 0.000 1.242 332 I HN 0.792 nan 8.210 nan 0.000 0.439 333 G N 3.564 112.455 108.800 0.151 0.000 2.621 333 G HA2 0.583 4.545 3.960 0.004 0.000 0.271 333 G HA3 0.583 4.545 3.960 0.004 0.000 0.271 333 G C 0.167 175.148 174.900 0.135 0.000 1.236 333 G CA -0.100 45.107 45.100 0.179 0.000 0.958 333 G HN 0.716 nan 8.290 nan 0.000 0.512 334 G N -1.638 107.245 108.800 0.138 0.000 2.828 334 G HA2 0.413 4.375 3.960 0.004 0.000 0.244 334 G HA3 0.413 4.375 3.960 0.004 0.000 0.244 334 G C 1.167 176.095 174.900 0.047 0.000 1.365 334 G CA 0.676 45.826 45.100 0.083 0.000 1.041 334 G HN 1.087 nan 8.290 nan 0.000 0.560 335 S N -1.086 114.631 115.700 0.028 0.000 2.607 335 S HA 0.254 4.727 4.470 0.004 0.000 0.224 335 S C 1.204 175.819 174.600 0.025 0.000 0.969 335 S CA 0.331 58.541 58.200 0.017 0.000 0.927 335 S CB -0.194 63.006 63.200 0.001 0.000 0.772 335 S HN 0.838 nan 8.310 nan 0.000 0.533 336 G N 1.329 110.153 108.800 0.039 0.000 2.543 336 G HA2 0.400 4.362 3.960 0.004 0.000 0.290 336 G HA3 0.400 4.362 3.960 0.004 0.000 0.290 336 G C -0.552 174.360 174.900 0.020 0.000 1.310 336 G CA -0.938 44.179 45.100 0.028 0.000 1.025 336 G HN 0.308 nan 8.290 nan 0.000 0.502 337 N N 1.610 120.315 118.700 0.008 0.000 2.439 337 N HA 0.228 4.970 4.740 0.004 0.000 0.243 337 N C -0.806 174.703 175.510 -0.001 0.000 1.088 337 N CA -0.038 53.010 53.050 -0.002 0.000 0.940 337 N CB 1.055 39.535 38.487 -0.012 0.000 1.180 337 N HN 0.347 nan 8.380 nan 0.000 0.505 338 D N 0.332 120.737 120.400 0.009 0.000 2.326 338 D HA 0.392 5.034 4.640 0.004 0.000 0.248 338 D C -0.073 176.231 176.300 0.006 0.000 1.001 338 D CA -0.451 53.561 54.000 0.020 0.000 0.961 338 D CB 2.151 42.987 40.800 0.060 0.000 1.183 338 D HN -0.025 nan 8.370 nan 0.000 0.502 339 V N 1.710 121.630 119.914 0.009 0.000 2.378 339 V HA 0.403 4.525 4.120 0.004 0.000 0.288 339 V C -0.055 176.065 176.094 0.044 0.000 1.016 339 V CA -0.613 61.687 62.300 -0.000 0.000 0.840 339 V CB 1.187 32.985 31.823 -0.041 0.000 0.994 339 V HN 0.352 nan 8.190 nan 0.000 0.431 340 I N 5.292 125.902 120.570 0.068 0.000 2.439 340 I HA 0.501 4.673 4.170 0.004 0.000 0.285 340 I C -0.749 175.453 176.117 0.142 0.000 1.021 340 I CA -0.793 60.577 61.300 0.116 0.000 1.091 340 I CB 2.157 40.236 38.000 0.131 0.000 1.242 340 I HN 0.249 nan 8.210 nan 0.000 0.439 341 V N 5.530 125.534 119.914 0.151 0.000 2.384 341 V HA 0.570 4.692 4.120 0.004 0.000 0.287 341 V C 0.740 176.952 176.094 0.197 0.000 1.020 341 V CA -0.329 62.100 62.300 0.215 0.000 0.850 341 V CB 1.446 33.343 31.823 0.123 0.000 0.987 341 V HN 0.905 nan 8.190 nan 0.000 0.436 342 G N 4.248 113.175 108.800 0.212 0.000 2.510 342 G HA2 0.518 4.480 3.960 0.004 0.000 0.280 342 G HA3 0.518 4.480 3.960 0.004 0.000 0.280 342 G C -0.319 174.652 174.900 0.119 0.000 1.386 342 G CA -0.432 44.738 45.100 0.116 0.000 1.047 342 G HN 0.804 nan 8.290 nan 0.000 0.527 343 N N -3.027 115.711 118.700 0.064 0.000 3.283 343 N HA 0.515 5.257 4.740 0.004 0.000 0.338 343 N C 0.826 176.362 175.510 0.043 0.000 1.517 343 N CA -0.037 53.050 53.050 0.062 0.000 0.733 343 N CB 0.814 39.321 38.487 0.033 0.000 1.797 343 N HN 0.516 nan 8.380 nan 0.000 0.637 344 A N -1.243 121.603 122.820 0.043 0.000 2.172 344 A HA 0.416 4.738 4.320 0.004 0.000 0.216 344 A C 1.058 178.657 177.584 0.026 0.000 1.154 344 A CA 0.932 52.991 52.037 0.037 0.000 0.701 344 A CB -1.259 17.767 19.000 0.043 0.000 0.789 344 A HN 0.862 nan 8.150 nan 0.000 0.465 345 A N 0.066 122.897 122.820 0.018 0.000 2.259 345 A HA 0.496 4.818 4.320 0.004 0.000 0.278 345 A C -0.150 177.445 177.584 0.019 0.000 1.107 345 A CA -0.681 51.365 52.037 0.014 0.000 0.828 345 A CB 0.019 19.020 19.000 0.002 0.000 1.111 345 A HN 0.335 nan 8.150 nan 0.000 0.498 346 N N 1.300 120.014 118.700 0.023 0.000 2.452 346 N HA 0.215 4.957 4.740 0.004 0.000 0.266 346 N C -0.901 174.631 175.510 0.037 0.000 1.175 346 N CA 0.377 53.448 53.050 0.035 0.000 0.945 346 N CB 0.106 38.616 38.487 0.039 0.000 1.063 346 N HN 0.618 nan 8.380 nan 0.000 0.472 347 N N -0.217 118.512 118.700 0.049 0.000 2.335 347 N HA 0.493 5.235 4.740 0.004 0.000 0.304 347 N C -1.170 174.398 175.510 0.097 0.000 1.135 347 N CA -0.846 52.237 53.050 0.056 0.000 0.817 347 N CB 2.038 40.556 38.487 0.051 0.000 1.294 347 N HN 0.053 nan 8.380 nan 0.000 0.497 348 V N 2.436 122.414 119.914 0.106 0.000 2.328 348 V HA 0.353 4.475 4.120 0.004 0.000 0.278 348 V C -0.584 175.615 176.094 0.174 0.000 1.021 348 V CA -0.531 61.871 62.300 0.170 0.000 0.838 348 V CB 0.241 32.155 31.823 0.152 0.000 0.999 348 V HN 0.456 nan 8.190 nan 0.000 0.447 349 L N 5.891 127.255 121.223 0.235 0.000 2.313 349 L HA 0.632 4.974 4.340 0.004 0.000 0.283 349 L C -0.172 176.874 176.870 0.292 0.000 1.013 349 L CA -0.599 54.372 54.840 0.217 0.000 0.816 349 L CB 1.656 43.830 42.059 0.191 0.000 1.236 349 L HN 0.491 nan 8.230 nan 0.000 0.419 350 K N 1.863 122.390 120.400 0.212 0.000 2.413 350 K HA 0.364 4.686 4.320 0.004 0.000 0.257 350 K C 0.720 177.413 176.600 0.155 0.000 0.946 350 K CA -0.520 55.891 56.287 0.207 0.000 0.823 350 K CB 2.357 34.896 32.500 0.065 0.000 1.109 350 K HN 0.760 nan 8.250 nan 0.000 0.427 351 G N 1.894 110.791 108.800 0.162 0.000 2.464 351 G HA2 0.186 4.149 3.960 0.004 0.000 0.217 351 G HA3 0.186 4.149 3.960 0.004 0.000 0.217 351 G C 0.733 175.680 174.900 0.078 0.000 1.138 351 G CA 0.617 45.779 45.100 0.102 0.000 0.793 351 G HN 0.949 nan 8.290 nan 0.000 0.539 352 G N -0.432 108.414 108.800 0.075 0.000 2.698 352 G HA2 0.265 4.227 3.960 0.004 0.000 0.233 352 G HA3 0.265 4.227 3.960 0.004 0.000 0.233 352 G C 0.496 175.418 174.900 0.037 0.000 1.352 352 G CA -0.022 45.102 45.100 0.040 0.000 0.879 352 G HN 1.384 nan 8.290 nan 0.000 0.567 353 A N -0.723 122.108 122.820 0.018 0.000 2.346 353 A HA 0.878 5.200 4.320 0.004 0.000 0.255 353 A C 1.853 179.446 177.584 0.014 0.000 1.113 353 A CA 2.039 54.084 52.037 0.015 0.000 0.798 353 A CB -0.234 18.768 19.000 0.004 0.000 1.073 353 A HN 3.058 nan 8.150 nan 0.000 0.502 354 G N -0.427 108.378 108.800 0.007 0.000 2.756 354 G HA2 -0.089 3.873 3.960 0.004 0.000 0.678 354 G HA3 -0.089 3.873 3.960 0.004 0.000 0.678 354 G C -0.730 174.166 174.900 -0.008 0.000 1.349 354 G CA -0.262 44.839 45.100 0.002 0.000 0.847 354 G HN 1.056 nan 8.290 nan 0.000 0.548 355 N N 2.173 120.864 118.700 -0.016 0.000 2.469 355 N HA 0.359 5.101 4.740 0.004 0.000 0.239 355 N C -0.512 174.974 175.510 -0.040 0.000 1.053 355 N CA -0.157 52.875 53.050 -0.031 0.000 0.937 355 N CB 0.836 39.307 38.487 -0.027 0.000 1.163 355 N HN 0.529 nan 8.380 nan 0.000 0.509 356 D N 0.295 120.659 120.400 -0.061 0.000 2.326 356 D HA 0.407 5.049 4.640 0.004 0.000 0.251 356 D C -0.098 176.130 176.300 -0.121 0.000 1.023 356 D CA -0.431 53.528 54.000 -0.067 0.000 0.966 356 D CB 2.299 43.072 40.800 -0.045 0.000 1.156 356 D HN -0.025 nan 8.370 nan 0.000 0.494 357 V N 1.780 121.641 119.914 -0.089 0.000 2.407 357 V HA 0.318 4.440 4.120 0.004 0.000 0.291 357 V C -0.575 175.487 176.094 -0.054 0.000 1.018 357 V CA -0.666 61.580 62.300 -0.091 0.000 0.842 357 V CB 1.359 33.155 31.823 -0.044 0.000 0.996 357 V HN 0.277 nan 8.190 nan 0.000 0.426 358 L N 5.482 126.651 121.223 -0.089 0.000 2.341 358 L HA 0.631 4.973 4.340 0.004 0.000 0.278 358 L C -0.839 176.092 176.870 0.102 0.000 1.005 358 L CA -0.190 54.663 54.840 0.023 0.000 0.818 358 L CB 1.767 43.845 42.059 0.032 0.000 1.259 358 L HN 0.611 nan 8.230 nan 0.000 0.418 359 F N 1.230 121.160 119.950 -0.033 0.000 2.553 359 F HA 0.590 5.119 4.527 0.003 0.000 0.335 359 F C 0.853 176.641 175.800 -0.019 0.000 1.148 359 F CA -0.533 57.428 58.000 -0.066 0.000 0.963 359 F CB 1.807 40.780 39.000 -0.045 0.000 1.217 359 F HN 0.498 nan 8.300 nan 0.000 0.441 360 G N 3.122 111.639 108.800 -0.472 0.000 2.494 360 G HA2 0.349 4.311 3.960 0.004 0.000 0.216 360 G HA3 0.349 4.311 3.960 0.004 0.000 0.216 360 G C 0.884 175.547 174.900 -0.396 0.000 1.140 360 G CA 0.550 45.476 45.100 -0.289 0.000 0.801 360 G HN 1.444 nan 8.290 nan 0.000 0.536 361 G N -0.821 107.431 108.800 -0.914 0.000 2.598 361 G HA2 0.246 4.209 3.960 0.004 0.000 0.244 361 G HA3 0.246 4.209 3.960 0.004 0.000 0.244 361 G C 0.684 175.492 174.900 -0.154 0.000 1.302 361 G CA -0.091 44.738 45.100 -0.452 0.000 0.903 361 G HN 1.203 nan 8.290 nan 0.000 0.575 362 G N -1.011 107.775 108.800 -0.023 0.000 2.683 362 G HA2 0.700 4.662 3.960 0.004 0.000 0.260 362 G HA3 0.700 4.662 3.960 0.004 0.000 0.260 362 G C 1.258 176.168 174.900 0.016 0.000 1.238 362 G CA 1.618 46.731 45.100 0.021 0.000 0.934 362 G HN 2.694 nan 8.290 nan 0.000 0.534 363 G N -1.706 107.110 108.800 0.027 0.000 2.828 363 G HA2 0.382 4.345 3.960 0.004 0.000 0.463 363 G HA3 0.382 4.345 3.960 0.004 0.000 0.463 363 G C 0.125 175.043 174.900 0.029 0.000 1.394 363 G CA 0.027 45.143 45.100 0.026 0.000 0.862 363 G HN 2.036 nan 8.290 nan 0.000 0.540 364 A N 0.896 123.739 122.820 0.038 0.000 2.366 364 A HA 0.609 4.931 4.320 0.004 0.000 0.322 364 A C 0.076 177.707 177.584 0.079 0.000 1.397 364 A CA -0.137 51.934 52.037 0.057 0.000 0.984 364 A CB 0.183 19.225 19.000 0.070 0.000 1.149 364 A HN 0.584 nan 8.150 nan 0.000 0.540 365 D N 1.225 121.675 120.400 0.083 0.000 2.277 365 D HA 0.325 4.967 4.640 0.004 0.000 0.250 365 D C -0.342 176.043 176.300 0.141 0.000 1.032 365 D CA -0.092 53.967 54.000 0.098 0.000 0.947 365 D CB 1.723 42.566 40.800 0.072 0.000 1.159 365 D HN 0.689 nan 8.370 nan 0.000 0.460 366 E N 1.504 121.796 120.200 0.153 0.000 2.155 366 E HA 0.394 4.746 4.350 0.004 0.000 0.264 366 E C -1.266 175.440 176.600 0.176 0.000 0.886 366 E CA -0.572 55.921 56.400 0.155 0.000 0.752 366 E CB 0.677 30.488 29.700 0.185 0.000 1.133 366 E HN 0.287 nan 8.360 nan 0.000 0.414 367 L N 4.610 125.880 121.223 0.079 0.000 2.322 367 L HA 0.556 4.898 4.340 0.004 0.000 0.281 367 L C -1.117 175.811 176.870 0.096 0.000 1.014 367 L CA -0.867 54.095 54.840 0.203 0.000 0.815 367 L CB 1.082 43.313 42.059 0.287 0.000 1.247 367 L HN 0.553 nan 8.230 nan 0.000 0.421 368 W N 1.649 123.120 121.300 0.284 0.000 2.475 368 W HA 0.505 5.167 4.660 0.003 0.000 0.320 368 W C 0.999 177.704 176.519 0.309 0.000 1.022 368 W CA -0.616 56.885 57.345 0.259 0.000 1.240 368 W CB 1.799 31.350 29.460 0.151 0.000 1.328 368 W HN 0.621 nan 8.180 nan 0.000 0.439 369 G N 1.665 110.822 108.800 0.596 0.000 2.430 369 G HA2 0.339 4.301 3.960 0.004 0.000 0.216 369 G HA3 0.339 4.301 3.960 0.004 0.000 0.216 369 G C 0.914 175.953 174.900 0.232 0.000 1.146 369 G CA 0.718 46.027 45.100 0.348 0.000 0.793 369 G HN 1.019 nan 8.290 nan 0.000 0.537 370 G N -0.528 108.441 108.800 0.282 0.000 2.642 370 G HA2 0.288 4.250 3.960 0.004 0.000 0.231 370 G HA3 0.288 4.250 3.960 0.004 0.000 0.231 370 G C 0.420 175.390 174.900 0.116 0.000 1.338 370 G CA 0.005 45.216 45.100 0.184 0.000 0.883 370 G HN 1.405 nan 8.290 nan 0.000 0.570 371 A N -0.651 122.211 122.820 0.070 0.000 2.366 371 A HA 0.920 5.242 4.320 0.004 0.000 0.250 371 A C 1.790 179.388 177.584 0.023 0.000 1.099 371 A CA 2.041 54.102 52.037 0.040 0.000 0.794 371 A CB -0.040 18.974 19.000 0.024 0.000 1.056 371 A HN 3.049 nan 8.150 nan 0.000 0.499 372 G N -0.311 108.492 108.800 0.005 0.000 2.685 372 G HA2 -0.080 3.882 3.960 0.004 0.000 0.387 372 G HA3 -0.080 3.882 3.960 0.004 0.000 0.387 372 G C -0.607 174.276 174.900 -0.029 0.000 1.324 372 G CA -0.169 44.925 45.100 -0.011 0.000 0.878 372 G HN 0.890 nan 8.290 nan 0.000 0.527 373 K N 1.530 121.907 120.400 -0.038 0.000 2.257 373 K HA 0.332 4.655 4.320 0.004 0.000 0.270 373 K C -0.764 175.791 176.600 -0.075 0.000 1.098 373 K CA -0.584 55.669 56.287 -0.056 0.000 0.943 373 K CB 0.894 33.370 32.500 -0.041 0.000 1.316 373 K HN 0.454 nan 8.250 nan 0.000 0.447 374 D N 2.646 122.979 120.400 -0.110 0.000 2.268 374 D HA 0.433 5.075 4.640 0.004 0.000 0.249 374 D C 0.120 176.256 176.300 -0.274 0.000 1.008 374 D CA -0.373 53.493 54.000 -0.225 0.000 0.939 374 D CB 1.895 42.513 40.800 -0.304 0.000 1.170 374 D HN 0.287 nan 8.370 nan 0.000 0.468 375 I N 0.971 121.311 120.570 -0.384 0.000 2.466 375 I HA 0.264 4.436 4.170 0.004 0.000 0.289 375 I C -0.941 174.956 176.117 -0.366 0.000 1.026 375 I CA -0.776 60.401 61.300 -0.205 0.000 1.078 375 I CB 1.330 39.307 38.000 -0.037 0.000 1.249 375 I HN 0.081 nan 8.210 nan 0.000 0.429 376 F N 5.724 125.775 119.950 0.170 0.000 2.388 376 F HA 0.477 5.006 4.527 0.003 0.000 0.358 376 F C 0.105 175.915 175.800 0.017 0.000 1.122 376 F CA -0.861 57.194 58.000 0.092 0.000 1.056 376 F CB 1.370 40.504 39.000 0.224 0.000 1.155 376 F HN 0.008 nan 8.300 nan 0.000 0.461 377 V N 4.336 124.232 119.914 -0.029 0.000 2.472 377 V HA 0.477 4.599 4.120 0.004 0.000 0.290 377 V C -0.512 175.402 176.094 -0.300 0.000 1.037 377 V CA -0.902 61.436 62.300 0.062 0.000 0.908 377 V CB 1.399 33.400 31.823 0.295 0.000 0.985 377 V HN 0.478 nan 8.190 nan 0.000 0.454 378 F N 1.674 121.863 119.950 0.399 0.000 2.565 378 F HA 0.559 5.088 4.527 0.003 0.000 0.313 378 F C 0.585 176.486 175.800 0.168 0.000 1.091 378 F CA -0.494 57.710 58.000 0.339 0.000 0.915 378 F CB 2.472 41.755 39.000 0.472 0.000 1.208 378 F HN 0.466 nan 8.300 nan 0.000 0.453 379 S N 0.224 116.057 115.700 0.222 0.000 2.911 379 S HA 0.780 5.253 4.470 0.004 0.000 0.261 379 S C -0.378 174.082 174.600 -0.233 0.000 1.021 379 S CA 0.077 58.032 58.200 -0.408 0.000 1.222 379 S CB 0.310 63.068 63.200 -0.737 0.000 1.171 379 S HN 0.949 nan 8.310 nan 0.000 0.669 380 A N 0.291 123.273 122.820 0.270 0.000 2.604 380 A HA 0.904 5.226 4.320 0.004 0.000 0.295 380 A C 0.803 178.646 177.584 0.432 0.000 1.067 380 A CA -0.283 51.968 52.037 0.356 0.000 0.683 380 A CB 0.331 19.458 19.000 0.211 0.000 1.281 380 A HN 0.823 nan 8.150 nan 0.000 0.407 381 A N 0.787 123.815 122.820 0.347 0.000 1.940 381 A HA -0.025 4.298 4.320 0.004 0.000 0.219 381 A C 2.137 179.940 177.584 0.364 0.000 1.176 381 A CA 2.628 54.877 52.037 0.353 0.000 0.631 381 A CB -0.943 18.190 19.000 0.221 0.000 0.814 381 A HN 1.991 nan 8.150 nan 0.000 0.446 382 S N -0.242 115.607 115.700 0.248 0.000 2.547 382 S HA -0.101 4.371 4.470 0.004 0.000 0.235 382 S C 0.968 175.670 174.600 0.169 0.000 0.980 382 S CA 1.121 59.423 58.200 0.171 0.000 0.941 382 S CB -0.378 62.898 63.200 0.127 0.000 0.763 382 S HN 0.482 nan 8.310 nan 0.000 0.532 383 D N 1.542 122.101 120.400 0.264 0.000 2.219 383 D HA 0.063 4.705 4.640 0.004 0.000 0.205 383 D C 0.599 176.999 176.300 0.166 0.000 0.970 383 D CA 1.028 55.163 54.000 0.225 0.000 0.851 383 D CB -0.010 41.032 40.800 0.404 0.000 0.943 383 D HN 0.447 nan 8.370 nan 0.000 0.488 384 S N -0.481 115.281 115.700 0.104 0.000 2.564 384 S HA 0.555 5.027 4.470 0.004 0.000 0.141 384 S C -0.777 173.686 174.600 -0.228 0.000 1.474 384 S CA -0.608 57.484 58.200 -0.181 0.000 1.236 384 S CB -0.167 62.706 63.200 -0.545 0.000 1.481 384 S HN 0.173 nan 8.310 nan 0.000 0.397 385 A N 3.843 126.618 122.820 -0.075 0.000 2.425 385 A HA 0.668 4.990 4.320 0.004 0.000 0.249 385 A C -2.602 174.920 177.584 -0.104 0.000 1.084 385 A CA -1.202 50.801 52.037 -0.056 0.000 0.781 385 A CB -0.234 18.761 19.000 -0.010 0.000 1.019 385 A HN 0.502 nan 8.150 nan 0.000 0.490 386 P HA 0.268 nan 4.420 nan 0.000 0.265 386 P C 1.077 178.335 177.300 -0.071 0.000 1.193 386 P CA 1.764 64.801 63.100 -0.105 0.000 0.765 386 P CB 0.755 32.403 31.700 -0.088 0.000 0.823 387 G N 2.272 111.037 108.800 -0.060 0.000 2.258 387 G HA2 -0.146 3.816 3.960 0.004 0.000 0.233 387 G HA3 -0.146 3.816 3.960 0.004 0.000 0.233 387 G C 0.395 175.285 174.900 -0.017 0.000 1.006 387 G CA 0.142 45.224 45.100 -0.030 0.000 0.620 387 G HN 0.872 nan 8.290 nan 0.000 0.511 388 A N 0.188 122.988 122.820 -0.033 0.000 3.165 388 A HA 0.745 5.067 4.320 0.004 0.000 0.212 388 A C 0.379 177.940 177.584 -0.037 0.000 0.935 388 A CA 1.047 53.078 52.037 -0.010 0.000 1.100 388 A CB 0.139 19.138 19.000 -0.001 0.000 1.260 388 A HN 0.972 nan 8.150 nan 0.000 0.532 389 S N 1.031 116.681 115.700 -0.082 0.000 2.579 389 S HA 0.273 4.746 4.470 0.004 0.000 0.275 389 S C -0.046 174.479 174.600 -0.125 0.000 1.345 389 S CA -0.095 57.992 58.200 -0.188 0.000 1.031 389 S CB 0.491 63.490 63.200 -0.335 0.000 0.892 389 S HN 0.570 nan 8.310 nan 0.000 0.529 390 D N 0.191 120.493 120.400 -0.163 0.000 2.344 390 D HA 0.344 4.986 4.640 0.004 0.000 0.244 390 D C -0.882 175.325 176.300 -0.156 0.000 1.134 390 D CA 0.060 54.039 54.000 -0.035 0.000 0.930 390 D CB 0.487 41.318 40.800 0.051 0.000 1.175 390 D HN 0.449 nan 8.370 nan 0.000 0.437 391 W N 0.817 122.061 121.300 -0.094 0.000 2.656 391 W HA 0.486 5.148 4.660 0.003 0.000 0.327 391 W C -0.343 176.045 176.519 -0.219 0.000 1.041 391 W CA -0.567 56.684 57.345 -0.157 0.000 1.229 391 W CB 0.953 30.318 29.460 -0.159 0.000 1.397 391 W HN 0.068 nan 8.180 nan 0.000 0.479 392 I N 5.081 125.608 120.570 -0.072 0.000 2.306 392 I HA 0.231 4.403 4.170 0.004 0.000 0.288 392 I C 1.148 177.126 176.117 -0.232 0.000 1.036 392 I CA -0.707 60.428 61.300 -0.274 0.000 1.221 392 I CB 1.064 38.761 38.000 -0.503 0.000 1.385 392 I HN 0.435 nan 8.210 nan 0.000 0.472 393 R N 3.518 123.735 120.500 -0.471 0.000 2.299 393 R HA 0.014 4.356 4.340 0.004 0.000 0.197 393 R C -0.127 175.933 176.300 -0.399 0.000 0.971 393 R CA 0.487 56.207 56.100 -0.634 0.000 1.030 393 R CB -0.137 29.123 30.300 -1.732 0.000 0.932 393 R HN 0.713 nan 8.270 nan 0.000 0.477 394 D N -1.661 118.644 120.400 -0.158 0.000 3.007 394 D HA -0.019 4.623 4.640 0.004 0.000 0.363 394 D C -0.447 175.925 176.300 0.120 0.000 1.474 394 D CA -0.630 53.402 54.000 0.054 0.000 0.767 394 D CB -1.119 39.809 40.800 0.213 0.000 1.227 394 D HN -0.137 nan 8.370 nan 0.000 0.471 395 F N 1.718 121.638 119.950 -0.049 0.000 2.538 395 F HA 0.296 4.825 4.527 0.003 0.000 0.371 395 F C 0.311 176.121 175.800 0.017 0.000 1.087 395 F CA 0.561 58.549 58.000 -0.020 0.000 1.250 395 F CB 0.815 39.742 39.000 -0.122 0.000 1.110 395 F HN -0.110 nan 8.300 nan 0.000 0.570 396 Q N 6.252 125.762 119.800 -0.484 0.000 2.357 396 Q HA 0.135 4.477 4.340 0.004 0.000 0.266 396 Q C -0.614 175.173 176.000 -0.355 0.000 1.021 396 Q CA -0.794 54.854 55.803 -0.258 0.000 0.784 396 Q CB 1.703 30.345 28.738 -0.161 0.000 1.243 396 Q HN 0.707 nan 8.270 nan 0.000 0.465 397 K N 0.017 120.386 120.400 -0.051 0.000 2.485 397 K HA 0.230 4.552 4.320 0.004 0.000 0.277 397 K C 0.863 177.440 176.600 -0.038 0.000 0.990 397 K CA 0.941 57.253 56.287 0.043 0.000 0.994 397 K CB 0.267 32.815 32.500 0.080 0.000 0.906 397 K HN 0.661 nan 8.250 nan 0.000 0.488 398 G N 2.633 111.422 108.800 -0.018 0.000 2.189 398 G HA2 -0.279 3.683 3.960 0.004 0.000 0.267 398 G HA3 -0.279 3.683 3.960 0.004 0.000 0.267 398 G C 0.589 175.456 174.900 -0.056 0.000 0.975 398 G CA 0.646 45.732 45.100 -0.024 0.000 0.644 398 G HN 0.675 nan 8.290 nan 0.000 0.537 399 I N -0.519 119.976 120.570 -0.124 0.000 3.650 399 I HA 0.226 4.398 4.170 0.004 0.000 0.261 399 I C 0.767 176.785 176.117 -0.165 0.000 1.154 399 I CA -0.122 61.103 61.300 -0.126 0.000 1.418 399 I CB 0.041 37.966 38.000 -0.125 0.000 1.539 399 I HN -0.042 nan 8.210 nan 0.000 0.449 400 D N 2.490 122.682 120.400 -0.347 0.000 2.383 400 D HA 0.352 4.994 4.640 0.004 0.000 0.248 400 D C -0.300 175.931 176.300 -0.115 0.000 1.170 400 D CA 0.151 53.954 54.000 -0.328 0.000 0.977 400 D CB 1.080 41.508 40.800 -0.620 0.000 1.120 400 D HN 0.034 nan 8.370 nan 0.000 0.481 401 K N 0.293 120.800 120.400 0.179 0.000 2.508 401 K HA 0.519 4.841 4.320 0.004 0.000 0.260 401 K C -0.791 176.085 176.600 0.460 0.000 0.949 401 K CA -0.751 55.707 56.287 0.286 0.000 0.834 401 K CB 2.156 34.750 32.500 0.158 0.000 1.365 401 K HN 0.272 nan 8.250 nan 0.000 0.437 402 I N 1.507 122.244 120.570 0.278 0.000 2.355 402 I HA 0.100 4.272 4.170 0.004 0.000 0.288 402 I C -0.532 175.848 176.117 0.438 0.000 0.999 402 I CA -0.492 61.030 61.300 0.369 0.000 1.163 402 I CB 1.336 39.418 38.000 0.136 0.000 1.316 402 I HN 0.416 nan 8.210 nan 0.000 0.454 403 D N 7.726 128.417 120.400 0.486 0.000 2.412 403 D HA 0.310 4.952 4.640 0.004 0.000 0.224 403 D C 0.089 176.682 176.300 0.490 0.000 1.093 403 D CA -0.138 54.116 54.000 0.423 0.000 0.850 403 D CB 1.207 42.199 40.800 0.321 0.000 1.046 403 D HN 0.447 nan 8.370 nan 0.000 0.507 404 L N 2.891 124.396 121.223 0.469 0.000 2.857 404 L HA 0.061 4.403 4.340 0.004 0.000 0.249 404 L C 2.121 179.199 176.870 0.347 0.000 1.172 404 L CA -0.137 54.988 54.840 0.476 0.000 0.980 404 L CB 0.166 42.506 42.059 0.469 0.000 1.299 404 L HN 0.313 nan 8.230 nan 0.000 0.535 405 S N 0.270 116.122 115.700 0.254 0.000 2.420 405 S HA -0.266 4.206 4.470 0.004 0.000 0.237 405 S C 1.846 176.464 174.600 0.029 0.000 1.023 405 S CA 0.973 59.271 58.200 0.163 0.000 0.991 405 S CB -0.612 62.690 63.200 0.169 0.000 0.792 405 S HN 0.497 nan 8.310 nan 0.000 0.488 406 F N 2.182 121.944 119.950 -0.313 0.000 2.126 406 F HA -0.056 4.473 4.527 0.004 0.000 0.299 406 F C 1.604 177.163 175.800 -0.403 0.000 1.096 406 F CA 1.246 58.877 58.000 -0.615 0.000 1.255 406 F CB -0.585 37.755 39.000 -1.101 0.000 0.997 406 F HN 0.182 nan 8.300 nan 0.000 0.479 407 F N 0.921 120.869 119.950 -0.004 0.000 2.069 407 F HA -0.209 4.320 4.527 0.003 0.000 0.298 407 F C 2.418 178.193 175.800 -0.042 0.000 1.113 407 F CA 1.831 59.830 58.000 -0.003 0.000 1.214 407 F CB -1.271 37.857 39.000 0.214 0.000 0.978 407 F HN -0.066 nan 8.300 nan 0.000 0.474 408 D N -0.061 120.463 120.400 0.207 0.000 2.219 408 D HA -0.133 4.509 4.640 0.004 0.000 0.205 408 D C 2.136 178.417 176.300 -0.031 0.000 0.970 408 D CA 0.886 54.964 54.000 0.130 0.000 0.851 408 D CB -0.329 40.558 40.800 0.145 0.000 0.943 408 D HN 0.238 nan 8.370 nan 0.000 0.488 409 K N 0.813 121.145 120.400 -0.114 0.000 2.026 409 K HA -0.203 4.119 4.320 0.004 0.000 0.208 409 K C 1.967 178.419 176.600 -0.247 0.000 1.048 409 K CA 1.351 57.541 56.287 -0.161 0.000 0.929 409 K CB 0.043 32.438 32.500 -0.175 0.000 0.713 409 K HN -0.091 nan 8.250 nan 0.000 0.439 410 E N 0.070 120.002 120.200 -0.446 0.000 2.077 410 E HA -0.148 4.204 4.350 0.004 0.000 0.193 410 E C 1.516 177.946 176.600 -0.283 0.000 0.989 410 E CA 1.478 57.612 56.400 -0.442 0.000 0.800 410 E CB -0.139 29.135 29.700 -0.710 0.000 0.746 410 E HN 0.438 nan 8.360 nan 0.000 0.452 411 A N 0.145 122.800 122.820 -0.274 0.000 2.167 411 A HA -0.011 4.311 4.320 0.004 0.000 0.214 411 A C 0.579 178.065 177.584 -0.163 0.000 1.151 411 A CA 0.635 52.503 52.037 -0.281 0.000 0.735 411 A CB -0.208 18.521 19.000 -0.452 0.000 0.802 411 A HN 0.378 nan 8.150 nan 0.000 0.467 412 N N -0.551 118.076 118.700 -0.123 0.000 2.727 412 N HA -0.141 4.601 4.740 0.004 0.000 0.249 412 N C -0.329 175.154 175.510 -0.045 0.000 1.048 412 N CA 1.280 54.286 53.050 -0.074 0.000 0.714 412 N CB -1.437 37.007 38.487 -0.071 0.000 0.959 412 N HN 0.565 nan 8.380 nan 0.000 0.544 413 S N -1.888 113.799 115.700 -0.020 0.000 2.572 413 S HA 0.508 4.980 4.470 0.004 0.000 0.274 413 S C 0.830 175.464 174.600 0.057 0.000 1.150 413 S CA -0.270 57.938 58.200 0.013 0.000 0.944 413 S CB 1.218 64.424 63.200 0.010 0.000 1.071 413 S HN 0.087 nan 8.310 nan 0.000 0.479 414 S N 2.809 118.536 115.700 0.045 0.000 2.515 414 S HA 0.013 4.485 4.470 0.004 0.000 0.231 414 S C 1.178 175.816 174.600 0.064 0.000 0.987 414 S CA 0.815 59.050 58.200 0.057 0.000 0.936 414 S CB -0.015 63.209 63.200 0.040 0.000 0.766 414 S HN 0.673 nan 8.310 nan 0.000 0.528 415 S N 0.599 116.328 115.700 0.049 0.000 2.539 415 S HA 0.291 4.764 4.470 0.004 0.000 0.221 415 S C 0.943 175.560 174.600 0.029 0.000 0.987 415 S CA -0.527 57.672 58.200 -0.002 0.000 0.929 415 S CB -0.064 63.089 63.200 -0.078 0.000 0.832 415 S HN 0.522 nan 8.310 nan 0.000 0.492 416 F N 3.151 123.086 119.950 -0.025 0.000 2.014 416 F HA 0.100 4.629 4.527 0.004 0.000 0.295 416 F C 0.503 176.365 175.800 0.102 0.000 1.145 416 F CA 0.869 58.870 58.000 0.001 0.000 1.178 416 F CB -0.234 38.759 39.000 -0.010 0.000 0.972 416 F HN 0.007 nan 8.300 nan 0.000 0.476 417 I N 3.326 123.795 120.570 -0.169 0.000 2.452 417 I HA 0.106 4.279 4.170 0.004 0.000 0.287 417 I C -0.372 175.656 176.117 -0.147 0.000 1.079 417 I CA 0.298 61.384 61.300 -0.357 0.000 1.387 417 I CB -0.720 37.134 38.000 -0.244 0.000 1.404 417 I HN 0.417 nan 8.210 nan 0.000 0.522 418 H N 5.159 123.960 119.070 -0.448 0.000 3.038 418 H HA 0.377 4.935 4.556 0.003 0.000 0.362 418 H C -1.652 173.434 175.328 -0.403 0.000 1.167 418 H CA -0.981 54.893 56.048 -0.289 0.000 1.197 418 H CB 0.391 30.064 29.762 -0.148 0.000 1.840 418 H HN 0.145 nan 8.280 nan 0.000 0.540 419 F N 1.877 121.686 119.950 -0.235 0.000 2.412 419 F HA 0.389 4.918 4.527 0.004 0.000 0.348 419 F C 1.086 176.746 175.800 -0.233 0.000 1.102 419 F CA -0.128 57.697 58.000 -0.291 0.000 1.196 419 F CB 1.411 40.262 39.000 -0.249 0.000 1.144 419 F HN 0.536 nan 8.300 nan 0.000 0.541 420 V N -0.871 118.952 119.914 -0.151 0.000 3.158 420 V HA 0.561 4.683 4.120 0.004 0.000 0.311 420 V C -0.421 175.589 176.094 -0.140 0.000 1.181 420 V CA -0.851 61.359 62.300 -0.150 0.000 1.054 420 V CB 2.010 33.668 31.823 -0.276 0.000 1.085 420 V HN 0.668 nan 8.190 nan 0.000 0.446 421 D N -0.684 119.675 120.400 -0.067 0.000 2.379 421 D HA 0.157 4.800 4.640 0.004 0.000 0.208 421 D C 0.441 176.732 176.300 -0.015 0.000 1.065 421 D CA 0.925 54.908 54.000 -0.029 0.000 0.848 421 D CB -0.156 40.665 40.800 0.036 0.000 0.949 421 D HN 1.050 nan 8.370 nan 0.000 0.509 422 H N -1.662 117.286 119.070 -0.204 0.000 3.123 422 H HA 0.288 4.846 4.556 0.004 0.000 0.346 422 H C -1.482 173.739 175.328 -0.178 0.000 1.138 422 H CA -0.976 54.952 56.048 -0.200 0.000 1.273 422 H CB -0.236 29.476 29.762 -0.084 0.000 1.926 422 H HN -0.259 nan 8.280 nan 0.000 0.524 423 F N 2.033 121.872 119.950 -0.185 0.000 2.490 423 F HA 0.160 4.689 4.527 0.004 0.000 0.336 423 F C 1.856 177.511 175.800 -0.241 0.000 1.178 423 F CA 1.189 59.051 58.000 -0.230 0.000 1.301 423 F CB 1.272 40.202 39.000 -0.118 0.000 1.175 423 F HN 0.753 nan 8.300 nan 0.000 0.593 424 S N -0.824 114.900 115.700 0.040 0.000 2.744 424 S HA 0.386 4.858 4.470 0.004 0.000 0.265 424 S C 1.070 175.684 174.600 0.022 0.000 1.065 424 S CA 0.264 58.472 58.200 0.013 0.000 1.191 424 S CB 0.359 63.531 63.200 -0.047 0.000 1.150 424 S HN 1.405 nan 8.310 nan 0.000 0.646 425 G N 1.080 109.879 108.800 -0.002 0.000 2.194 425 G HA2 -0.207 3.756 3.960 0.004 0.000 0.236 425 G HA3 -0.207 3.756 3.960 0.004 0.000 0.236 425 G C 0.128 174.991 174.900 -0.061 0.000 0.987 425 G CA 0.033 45.101 45.100 -0.053 0.000 0.635 425 G HN 0.684 nan 8.290 nan 0.000 0.520 426 T N 2.168 116.703 114.554 -0.032 0.000 2.870 426 T HA 0.555 4.907 4.350 0.004 0.000 0.300 426 T C 0.921 175.588 174.700 -0.055 0.000 0.989 426 T CA 0.525 62.615 62.100 -0.016 0.000 1.139 426 T CB 1.428 70.316 68.868 0.034 0.000 0.920 426 T HN 1.368 nan 8.240 nan 0.000 0.537 427 A N 2.512 125.306 122.820 -0.044 0.000 2.483 427 A HA 0.539 4.861 4.320 0.004 0.000 0.238 427 A C 1.635 179.092 177.584 -0.211 0.000 1.070 427 A CA 0.220 52.206 52.037 -0.085 0.000 0.770 427 A CB -0.642 18.400 19.000 0.069 0.000 1.008 427 A HN 1.564 nan 8.150 nan 0.000 0.497 428 G N 0.534 108.998 108.800 -0.560 0.000 2.241 428 G HA2 -0.209 3.753 3.960 0.004 0.000 0.244 428 G HA3 -0.209 3.753 3.960 0.004 0.000 0.244 428 G C 0.147 174.629 174.900 -0.695 0.000 0.998 428 G CA 0.417 44.922 45.100 -0.991 0.000 0.621 428 G HN 0.893 nan 8.290 nan 0.000 0.519 429 E N 1.133 121.034 120.200 -0.498 0.000 2.376 429 E HA 0.495 4.847 4.350 0.004 0.000 0.266 429 E C 0.432 176.809 176.600 -0.370 0.000 1.009 429 E CA 0.449 56.505 56.400 -0.573 0.000 0.902 429 E CB 0.906 30.509 29.700 -0.163 0.000 0.972 429 E HN 0.744 nan 8.360 nan 0.000 0.439 430 A N 3.753 126.205 122.820 -0.613 0.000 2.331 430 A HA 0.581 4.903 4.320 0.004 0.000 0.320 430 A C -1.401 175.903 177.584 -0.467 0.000 1.138 430 A CA -0.631 51.051 52.037 -0.591 0.000 0.790 430 A CB 0.892 19.177 19.000 -1.193 0.000 1.206 430 A HN 0.406 nan 8.150 nan 0.000 0.470 431 L N 2.514 123.558 121.223 -0.300 0.000 2.410 431 L HA 0.691 5.033 4.340 0.004 0.000 0.270 431 L C -1.473 175.342 176.870 -0.091 0.000 0.983 431 L CA -0.391 54.273 54.840 -0.293 0.000 0.822 431 L CB 1.614 43.257 42.059 -0.694 0.000 1.285 431 L HN 0.645 nan 8.230 nan 0.000 0.409 432 L N 3.960 125.174 121.223 -0.016 0.000 2.296 432 L HA 0.617 4.959 4.340 0.004 0.000 0.286 432 L C -0.399 176.469 176.870 -0.003 0.000 1.023 432 L CA -0.283 54.569 54.840 0.020 0.000 0.812 432 L CB 1.844 43.934 42.059 0.053 0.000 1.223 432 L HN 0.673 nan 8.230 nan 0.000 0.421 433 S N 2.674 118.377 115.700 0.005 0.000 2.640 433 S HA 0.360 4.832 4.470 0.004 0.000 0.320 433 S C -1.112 173.543 174.600 0.092 0.000 1.097 433 S CA -0.467 57.747 58.200 0.023 0.000 1.092 433 S CB 0.914 64.105 63.200 -0.015 0.000 0.988 433 S HN 0.348 nan 8.310 nan 0.000 0.470 434 Y N 3.727 124.005 120.300 -0.036 0.000 2.328 434 Y HA 0.514 5.066 4.550 0.003 0.000 0.337 434 Y C -0.318 175.571 175.900 -0.019 0.000 1.008 434 Y CA -1.338 56.745 58.100 -0.027 0.000 1.129 434 Y CB 0.772 39.222 38.460 -0.017 0.000 1.185 434 Y HN 0.573 nan 8.280 nan 0.000 0.476 435 N N 4.752 123.283 118.700 -0.280 0.000 2.621 435 N HA 0.295 5.037 4.740 0.004 0.000 0.237 435 N C 0.247 175.405 175.510 -0.587 0.000 0.997 435 N CA 0.358 53.197 53.050 -0.352 0.000 0.918 435 N CB 1.324 39.730 38.487 -0.135 0.000 1.122 435 N HN 0.857 nan 8.380 nan 0.000 0.510 436 A N 2.359 124.700 122.820 -0.799 0.000 2.019 436 A HA -0.075 4.247 4.320 0.004 0.000 0.219 436 A C 1.942 179.385 177.584 -0.235 0.000 1.164 436 A CA 1.382 53.048 52.037 -0.619 0.000 0.644 436 A CB -0.089 18.646 19.000 -0.441 0.000 0.805 436 A HN 0.611 nan 8.150 nan 0.000 0.449 437 S N 0.043 115.636 115.700 -0.178 0.000 2.395 437 S HA -0.081 4.391 4.470 0.004 0.000 0.225 437 S C 2.141 176.710 174.600 -0.052 0.000 1.027 437 S CA 1.369 59.518 58.200 -0.086 0.000 0.965 437 S CB -0.161 62.998 63.200 -0.069 0.000 0.812 437 S HN 0.869 nan 8.310 nan 0.000 0.482 438 S N 1.048 116.715 115.700 -0.055 0.000 2.517 438 S HA 0.153 4.626 4.470 0.004 0.000 0.214 438 S C 0.675 175.293 174.600 0.030 0.000 0.991 438 S CA 0.385 58.583 58.200 -0.004 0.000 0.906 438 S CB -0.371 62.836 63.200 0.012 0.000 0.789 438 S HN 0.370 nan 8.310 nan 0.000 0.513 439 N N 0.147 118.861 118.700 0.023 0.000 2.780 439 N HA -0.147 4.595 4.740 0.004 0.000 0.248 439 N C -1.180 174.424 175.510 0.156 0.000 1.102 439 N CA 0.728 53.849 53.050 0.117 0.000 0.697 439 N CB -1.811 36.741 38.487 0.108 0.000 1.028 439 N HN 0.377 nan 8.380 nan 0.000 0.554 440 V N 0.332 120.324 119.914 0.130 0.000 2.656 440 V HA 0.593 4.715 4.120 0.004 0.000 0.307 440 V C 0.355 176.528 176.094 0.132 0.000 1.051 440 V CA -0.501 61.878 62.300 0.131 0.000 0.893 440 V CB 2.166 34.064 31.823 0.126 0.000 0.999 440 V HN 0.202 nan 8.190 nan 0.000 0.426 441 T N 2.898 117.494 114.554 0.071 0.000 2.807 441 T HA 0.450 4.802 4.350 0.004 0.000 0.279 441 T C -0.987 173.657 174.700 -0.093 0.000 0.993 441 T CA -0.449 61.678 62.100 0.046 0.000 0.970 441 T CB 1.260 70.122 68.868 -0.009 0.000 0.950 441 T HN 0.614 nan 8.240 nan 0.000 0.441 442 D N 2.285 122.639 120.400 -0.077 0.000 2.193 442 D HA 0.460 5.102 4.640 0.004 0.000 0.244 442 D C -0.733 175.508 176.300 -0.098 0.000 1.064 442 D CA -0.470 53.446 54.000 -0.140 0.000 0.845 442 D CB 1.400 42.133 40.800 -0.111 0.000 1.148 442 D HN 0.237 nan 8.370 nan 0.000 0.464 443 L N 1.844 122.986 121.223 -0.136 0.000 2.316 443 L HA 0.488 4.830 4.340 0.004 0.000 0.280 443 L C -0.988 175.850 176.870 -0.052 0.000 1.006 443 L CA -0.168 54.645 54.840 -0.046 0.000 0.836 443 L CB 1.206 43.268 42.059 0.005 0.000 1.221 443 L HN 0.141 nan 8.230 nan 0.000 0.418 444 S N 3.778 119.490 115.700 0.019 0.000 2.472 444 S HA 0.877 5.349 4.470 0.004 0.000 0.303 444 S C -0.796 173.915 174.600 0.184 0.000 1.099 444 S CA -0.584 57.684 58.200 0.113 0.000 1.077 444 S CB 1.847 65.186 63.200 0.231 0.000 1.031 444 S HN 0.444 nan 8.310 nan 0.000 0.487 445 V N 2.918 122.934 119.914 0.169 0.000 2.841 445 V HA 0.474 4.596 4.120 0.004 0.000 0.310 445 V C -0.602 175.410 176.094 -0.135 0.000 1.090 445 V CA -0.964 61.320 62.300 -0.028 0.000 0.930 445 V CB 2.169 33.840 31.823 -0.252 0.000 1.014 445 V HN 0.816 nan 8.190 nan 0.000 0.425 446 N N 3.014 121.552 118.700 -0.269 0.000 2.817 446 N HA 0.409 5.151 4.740 0.004 0.000 0.234 446 N C 0.510 175.840 175.510 -0.300 0.000 1.066 446 N CA -0.214 52.640 53.050 -0.326 0.000 0.926 446 N CB 0.615 38.822 38.487 -0.467 0.000 1.176 446 N HN 0.665 nan 8.380 nan 0.000 0.506 447 I N 0.578 121.001 120.570 -0.246 0.000 2.193 447 I HA -0.010 4.163 4.170 0.004 0.000 0.240 447 I C 2.199 178.265 176.117 -0.085 0.000 1.084 447 I CA 1.025 62.194 61.300 -0.218 0.000 1.365 447 I CB -0.095 37.749 38.000 -0.260 0.000 1.064 447 I HN 0.509 nan 8.210 nan 0.000 0.410 448 G N -0.150 108.549 108.800 -0.168 0.000 2.534 448 G HA2 0.092 4.054 3.960 0.004 0.000 0.217 448 G HA3 0.092 4.054 3.960 0.004 0.000 0.217 448 G C 1.298 175.865 174.900 -0.554 0.000 1.128 448 G CA 0.592 45.440 45.100 -0.420 0.000 0.784 448 G HN 0.635 nan 8.290 nan 0.000 0.542 449 G N -0.466 108.077 108.800 -0.430 0.000 2.204 449 G HA2 -0.203 3.759 3.960 0.004 0.000 0.244 449 G HA3 -0.203 3.759 3.960 0.004 0.000 0.244 449 G C 0.033 174.755 174.900 -0.297 0.000 1.062 449 G CA 0.258 45.189 45.100 -0.282 0.000 0.798 449 G HN 0.793 nan 8.290 nan 0.000 0.496 450 H N -2.192 116.818 119.070 -0.100 0.000 2.497 450 H HA 0.707 5.265 4.556 0.003 0.000 0.331 450 H C 1.748 177.003 175.328 -0.122 0.000 1.457 450 H CA 0.593 56.585 56.048 -0.093 0.000 1.459 450 H CB 0.430 30.138 29.762 -0.089 0.000 1.728 450 H HN 0.289 nan 8.280 nan 0.000 0.691 451 Q N 0.034 119.869 119.800 0.059 0.000 2.167 451 Q HA 0.265 4.607 4.340 0.004 0.000 0.202 451 Q C 0.884 176.835 176.000 -0.082 0.000 0.970 451 Q CA 1.252 57.043 55.803 -0.020 0.000 0.855 451 Q CB -0.226 28.506 28.738 -0.009 0.000 0.911 451 Q HN 0.752 nan 8.270 nan 0.000 0.438 452 A N 0.145 122.910 122.820 -0.091 0.000 2.423 452 A HA 0.736 5.058 4.320 0.004 0.000 0.304 452 A C -2.799 174.645 177.584 -0.233 0.000 1.104 452 A CA -1.998 49.937 52.037 -0.170 0.000 0.757 452 A CB 1.249 20.183 19.000 -0.108 0.000 1.313 452 A HN 0.186 nan 8.150 nan 0.000 0.423 453 P HA 0.169 nan 4.420 nan 0.000 0.269 453 P C -0.746 176.488 177.300 -0.111 0.000 1.209 453 P CA 0.261 63.164 63.100 -0.329 0.000 0.776 453 P CB 0.537 32.061 31.700 -0.294 0.000 0.876 454 D N 0.286 120.678 120.400 -0.014 0.000 2.440 454 D HA 0.160 4.802 4.640 0.004 0.000 0.216 454 D C -0.530 175.837 176.300 0.113 0.000 1.150 454 D CA -0.155 53.869 54.000 0.040 0.000 0.832 454 D CB -0.484 40.401 40.800 0.142 0.000 0.992 454 D HN 0.277 nan 8.370 nan 0.000 0.502 455 F N 0.860 120.745 119.950 -0.108 0.000 2.588 455 F HA 0.545 5.074 4.527 0.003 0.000 0.318 455 F C -2.301 173.412 175.800 -0.145 0.000 1.155 455 F CA -1.322 56.608 58.000 -0.118 0.000 0.967 455 F CB 1.853 40.770 39.000 -0.139 0.000 1.236 455 F HN -0.140 nan 8.300 nan 0.000 0.455 456 L N 7.610 128.485 121.223 -0.580 0.000 2.516 456 L HA 0.775 5.117 4.340 0.004 0.000 0.267 456 L C -1.963 174.484 176.870 -0.705 0.000 0.957 456 L CA -0.512 54.032 54.840 -0.494 0.000 0.860 456 L CB 1.922 43.813 42.059 -0.280 0.000 1.265 456 L HN 0.406 nan 8.230 nan 0.000 0.403 457 V N 4.543 124.046 119.914 -0.684 0.000 2.555 457 V HA 0.629 4.751 4.120 0.004 0.000 0.302 457 V C -0.389 175.365 176.094 -0.567 0.000 1.038 457 V CA -0.839 61.065 62.300 -0.660 0.000 0.887 457 V CB 1.880 33.288 31.823 -0.693 0.000 0.991 457 V HN 0.593 nan 8.190 nan 0.000 0.434 458 K N 4.926 124.885 120.400 -0.736 0.000 2.213 458 K HA 0.661 4.983 4.320 0.004 0.000 0.270 458 K C -1.004 175.204 176.600 -0.653 0.000 1.002 458 K CA -0.261 55.468 56.287 -0.930 0.000 0.868 458 K CB 2.185 33.502 32.500 -1.973 0.000 1.093 458 K HN 0.514 nan 8.250 nan 0.000 0.454 459 I N 2.047 122.378 120.570 -0.399 0.000 2.436 459 I HA 0.195 4.367 4.170 0.004 0.000 0.289 459 I C -0.169 175.926 176.117 -0.037 0.000 1.010 459 I CA -1.249 59.914 61.300 -0.229 0.000 1.098 459 I CB 2.107 39.903 38.000 -0.339 0.000 1.266 459 I HN 0.074 nan 8.210 nan 0.000 0.434 460 V N 5.933 125.886 119.914 0.066 0.000 2.405 460 V HA 0.738 4.861 4.120 0.004 0.000 0.264 460 V C 0.681 176.836 176.094 0.101 0.000 1.048 460 V CA 0.286 62.657 62.300 0.118 0.000 0.966 460 V CB -0.018 31.852 31.823 0.079 0.000 1.015 460 V HN 1.087 nan 8.190 nan 0.000 0.477 461 G N 4.388 113.263 108.800 0.125 0.000 2.381 461 G HA2 -0.022 3.940 3.960 0.004 0.000 0.672 461 G HA3 -0.022 3.940 3.960 0.004 0.000 0.672 461 G C -1.074 173.883 174.900 0.096 0.000 1.324 461 G CA -0.692 44.493 45.100 0.142 0.000 0.975 461 G HN 0.715 nan 8.290 nan 0.000 0.593 462 Q N -1.042 118.777 119.800 0.030 0.000 2.260 462 Q HA 0.673 5.015 4.340 0.004 0.000 0.242 462 Q C -0.529 175.414 176.000 -0.096 0.000 0.932 462 Q CA -0.747 54.912 55.803 -0.240 0.000 0.891 462 Q CB 1.607 30.128 28.738 -0.362 0.000 1.222 462 Q HN 0.707 nan 8.270 nan 0.000 0.453 463 V N 2.943 122.733 119.914 -0.206 0.000 2.588 463 V HA 0.213 4.335 4.120 0.004 0.000 0.304 463 V C -0.971 175.074 176.094 -0.080 0.000 1.042 463 V CA -0.832 61.398 62.300 -0.117 0.000 0.877 463 V CB 1.873 33.531 31.823 -0.275 0.000 0.996 463 V HN 0.783 nan 8.190 nan 0.000 0.425 464 D N 3.188 123.585 120.400 -0.005 0.000 2.427 464 D HA 0.208 4.850 4.640 0.004 0.000 0.226 464 D C 0.741 177.066 176.300 0.042 0.000 1.076 464 D CA -0.150 53.845 54.000 -0.009 0.000 0.849 464 D CB 1.998 42.796 40.800 -0.003 0.000 1.052 464 D HN 0.267 nan 8.370 nan 0.000 0.515 465 V N 4.441 124.363 119.914 0.014 0.000 2.546 465 V HA -0.247 3.875 4.120 0.004 0.000 0.254 465 V C 1.884 177.954 176.094 -0.039 0.000 1.076 465 V CA 2.652 64.919 62.300 -0.055 0.000 1.087 465 V CB -0.321 31.244 31.823 -0.431 0.000 0.674 465 V HN 0.663 nan 8.190 nan 0.000 0.470 466 A N -0.686 122.120 122.820 -0.023 0.000 2.067 466 A HA -0.030 4.292 4.320 0.004 0.000 0.217 466 A C 2.153 179.764 177.584 0.045 0.000 1.156 466 A CA 1.785 53.821 52.037 -0.001 0.000 0.683 466 A CB -0.360 18.636 19.000 -0.007 0.000 0.808 466 A HN 0.734 nan 8.150 nan 0.000 0.455 467 T N -5.247 109.343 114.554 0.060 0.000 2.986 467 T HA 0.126 4.478 4.350 0.004 0.000 0.264 467 T C 0.275 175.022 174.700 0.078 0.000 0.964 467 T CA 0.406 62.544 62.100 0.064 0.000 0.895 467 T CB 0.101 68.992 68.868 0.038 0.000 1.163 467 T HN 0.143 nan 8.240 nan 0.000 0.517 468 D N 0.552 120.993 120.400 0.069 0.000 2.342 468 D HA 0.364 5.006 4.640 0.004 0.000 0.221 468 D C -0.591 175.597 176.300 -0.185 0.000 1.101 468 D CA -0.097 53.893 54.000 -0.018 0.000 0.837 468 D CB 0.084 40.877 40.800 -0.012 0.000 0.938 468 D HN 0.384 nan 8.370 nan 0.000 0.508 469 F N -0.014 120.020 119.950 0.140 0.000 2.579 469 F HA 0.508 5.037 4.527 0.003 0.000 0.324 469 F C 0.123 176.036 175.800 0.187 0.000 1.058 469 F CA -1.088 57.029 58.000 0.195 0.000 0.944 469 F CB 1.886 41.006 39.000 0.200 0.000 1.245 469 F HN -0.362 nan 8.300 nan 0.000 0.477 470 I N 2.802 123.623 120.570 0.419 0.000 2.411 470 I HA 0.481 4.653 4.170 0.004 0.000 0.284 470 I C -0.952 175.361 176.117 0.327 0.000 1.012 470 I CA -0.484 60.999 61.300 0.305 0.000 1.119 470 I CB 1.287 39.432 38.000 0.243 0.000 1.261 470 I HN 0.218 nan 8.210 nan 0.000 0.448 471 V N 0.000 120.078 119.914 0.274 0.000 2.409 471 V HA 0.000 4.122 4.120 0.004 0.000 0.244 471 V CA 0.000 62.446 62.300 0.243 0.000 1.235 471 V CB 0.000 31.967 31.823 0.239 0.000 1.184 471 V HN 0.000 nan 8.190 nan 0.000 0.556