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 1yu2_1_A DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGS WHYTSNSGSR DATA SEQUENCE AAYWYSGPSN SPANIGARGV CDHLILE 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.017 176.094 -0.128 0.000 1.182 5 V CA 0.000 62.220 62.300 -0.134 0.000 1.235 5 V CB 0.000 31.697 31.823 -0.210 0.000 1.184 6 Q N 3.884 123.602 119.800 -0.137 0.000 2.325 6 Q HA 0.644 4.982 4.340 -0.002 0.000 0.262 6 Q C -0.986 174.946 176.000 -0.113 0.000 0.968 6 Q CA -0.438 55.337 55.803 -0.047 0.000 0.877 6 Q CB 2.251 30.985 28.738 -0.006 0.000 1.253 6 Q HN 0.617 nan 8.270 nan 0.000 0.448 7 F N 1.225 121.187 119.950 0.021 0.000 2.450 7 F HA 0.185 4.711 4.527 -0.002 0.000 0.339 7 F C 1.172 176.979 175.800 0.011 0.000 1.146 7 F CA -0.266 57.750 58.000 0.027 0.000 1.267 7 F CB 0.559 39.587 39.000 0.047 0.000 1.178 7 F HN 0.280 nan 8.300 nan 0.000 0.585 8 R N 1.073 121.681 120.500 0.180 0.000 2.640 8 R HA 0.393 4.731 4.340 -0.002 0.000 0.270 8 R C 0.288 176.626 176.300 0.064 0.000 1.024 8 R CA 0.498 56.631 56.100 0.056 0.000 1.085 8 R CB -0.100 30.197 30.300 -0.004 0.000 0.963 8 R HN 0.883 nan 8.270 nan 0.000 0.426 9 G N -0.395 108.394 108.800 -0.018 0.000 2.606 9 G HA2 0.652 4.610 3.960 -0.002 0.000 0.300 9 G HA3 0.652 4.610 3.960 -0.002 0.000 0.300 9 G C -1.171 173.702 174.900 -0.046 0.000 1.360 9 G CA -0.169 44.948 45.100 0.030 0.000 0.783 9 G HN 0.813 nan 8.290 nan 0.000 0.484 10 G N -1.646 107.204 108.800 0.083 0.000 2.322 10 G HA2 0.647 4.605 3.960 -0.002 0.000 0.295 10 G HA3 0.647 4.605 3.960 -0.002 0.000 0.295 10 G C -0.034 174.970 174.900 0.174 0.000 1.369 10 G CA 0.762 45.884 45.100 0.038 0.000 0.821 10 G HN 1.645 nan 8.290 nan 0.000 0.536 11 T N -2.144 112.477 114.554 0.110 0.000 2.701 11 T HA 0.368 4.716 4.350 -0.002 0.000 0.303 11 T C 1.622 176.443 174.700 0.202 0.000 1.030 11 T CA 1.130 63.298 62.100 0.114 0.000 1.010 11 T CB 0.615 69.519 68.868 0.060 0.000 1.007 11 T HN 0.572 nan 8.240 nan 0.000 0.532 12 T N 1.007 115.624 114.554 0.106 0.000 2.788 12 T HA -0.006 4.343 4.350 -0.002 0.000 0.268 12 T C 2.405 177.175 174.700 0.117 0.000 1.044 12 T CA 1.214 63.367 62.100 0.089 0.000 1.139 12 T CB -0.834 68.048 68.868 0.023 0.000 0.867 12 T HN 0.777 nan 8.240 nan 0.000 0.454 13 A N 1.512 124.381 122.820 0.082 0.000 1.902 13 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 13 A C 2.285 179.913 177.584 0.074 0.000 1.181 13 A CA 1.505 53.581 52.037 0.065 0.000 0.623 13 A CB -0.657 18.367 19.000 0.041 0.000 0.818 13 A HN 0.530 nan 8.150 nan 0.000 0.443 14 Q N -1.528 118.311 119.800 0.066 0.000 2.170 14 Q HA -0.202 4.136 4.340 -0.002 0.000 0.203 14 Q C 1.877 177.886 176.000 0.014 0.000 0.976 14 Q CA 1.663 57.474 55.803 0.013 0.000 0.858 14 Q CB -0.235 28.471 28.738 -0.053 0.000 0.907 14 Q HN 0.872 nan 8.270 nan 0.000 0.433 15 H N -0.306 118.795 119.070 0.052 0.000 2.462 15 H HA 0.015 4.570 4.556 -0.002 0.000 0.292 15 H C 1.894 177.313 175.328 0.151 0.000 1.049 15 H CA 1.069 57.196 56.048 0.132 0.000 1.334 15 H CB 0.067 29.892 29.762 0.105 0.000 1.404 15 H HN 0.308 nan 8.280 nan 0.000 0.544 16 A N 0.031 122.965 122.820 0.190 0.000 1.972 16 A HA -0.152 4.166 4.320 -0.002 0.000 0.219 16 A C 2.114 179.755 177.584 0.095 0.000 1.169 16 A CA 1.901 54.007 52.037 0.116 0.000 0.635 16 A CB -0.581 18.463 19.000 0.073 0.000 0.810 16 A HN 0.532 nan 8.150 nan 0.000 0.446 17 T N -4.641 109.977 114.554 0.107 0.000 3.134 17 T HA 0.412 4.761 4.350 -0.002 0.000 0.260 17 T C -0.108 174.660 174.700 0.114 0.000 1.027 17 T CA -0.414 61.734 62.100 0.081 0.000 0.913 17 T CB -0.411 68.493 68.868 0.060 0.000 1.046 17 T HN 0.183 nan 8.240 nan 0.000 0.553 18 F N 2.620 122.562 119.950 -0.014 0.000 2.427 18 F HA 0.598 5.123 4.527 -0.002 0.000 0.346 18 F C -0.709 175.084 175.800 -0.012 0.000 1.120 18 F CA -0.619 57.352 58.000 -0.049 0.000 1.033 18 F CB 1.735 40.657 39.000 -0.130 0.000 1.126 18 F HN -0.085 nan 8.300 nan 0.000 0.462 19 T N 5.702 119.781 114.554 -0.791 0.000 2.842 19 T HA 0.477 4.825 4.350 -0.002 0.000 0.308 19 T C 0.380 174.447 174.700 -1.054 0.000 1.041 19 T CA -0.555 61.169 62.100 -0.627 0.000 0.964 19 T CB 0.769 69.464 68.868 -0.288 0.000 0.972 19 T HN 0.888 nan 8.240 nan 0.000 0.460 20 G N 1.976 110.124 108.800 -1.087 0.000 2.606 20 G HA2 0.542 4.501 3.960 -0.002 0.000 0.252 20 G HA3 0.542 4.501 3.960 -0.002 0.000 0.252 20 G C 0.355 175.105 174.900 -0.250 0.000 1.206 20 G CA -0.661 43.955 45.100 -0.807 0.000 0.861 20 G HN 0.961 nan 8.290 nan 0.000 0.561 21 A N 0.150 122.902 122.820 -0.112 0.000 2.492 21 A HA 0.548 4.866 4.320 -0.002 0.000 0.236 21 A C 1.171 178.795 177.584 0.067 0.000 1.078 21 A CA 0.420 52.450 52.037 -0.012 0.000 0.773 21 A CB -0.185 18.824 19.000 0.015 0.000 1.023 21 A HN 2.008 nan 8.150 nan 0.000 0.504 22 A N 0.857 123.716 122.820 0.065 0.000 2.520 22 A HA 0.436 4.755 4.320 -0.002 0.000 0.245 22 A C 1.142 178.784 177.584 0.097 0.000 1.072 22 A CA 0.520 52.609 52.037 0.087 0.000 0.761 22 A CB -0.448 18.586 19.000 0.057 0.000 1.004 22 A HN 1.234 nan 8.150 nan 0.000 0.499 23 R N -0.249 120.321 120.500 0.116 0.000 3.989 23 R HA -0.177 4.161 4.340 -0.002 0.000 0.377 23 R C 0.193 176.580 176.300 0.146 0.000 1.158 23 R CA 1.441 57.606 56.100 0.108 0.000 1.035 23 R CB -1.879 28.465 30.300 0.073 0.000 1.557 23 R HN 0.913 nan 8.270 nan 0.000 0.551 24 E N 1.386 121.702 120.200 0.193 0.000 2.354 24 E HA 0.370 4.719 4.350 -0.002 0.000 0.269 24 E C -0.438 176.363 176.600 0.336 0.000 1.036 24 E CA -0.185 56.356 56.400 0.236 0.000 0.876 24 E CB 0.632 30.449 29.700 0.195 0.000 1.009 24 E HN 0.180 nan 8.360 nan 0.000 0.416 25 I N 3.449 124.193 120.570 0.290 0.000 2.433 25 I HA 0.253 4.421 4.170 -0.002 0.000 0.292 25 I C 0.105 176.382 176.117 0.265 0.000 1.001 25 I CA -0.481 60.952 61.300 0.222 0.000 1.119 25 I CB 2.001 39.979 38.000 -0.036 0.000 1.289 25 I HN 0.583 nan 8.210 nan 0.000 0.438 26 T N 2.479 117.231 114.554 0.330 0.000 2.910 26 T HA 0.742 5.091 4.350 -0.002 0.000 0.287 26 T C -0.664 174.151 174.700 0.192 0.000 1.050 26 T CA -0.803 61.482 62.100 0.308 0.000 1.011 26 T CB 2.015 71.145 68.868 0.436 0.000 1.195 26 T HN 0.168 nan 8.240 nan 0.000 0.540 27 V N 1.753 121.783 119.914 0.193 0.000 2.409 27 V HA 0.384 4.503 4.120 -0.002 0.000 0.291 27 V C -0.448 175.721 176.094 0.126 0.000 1.020 27 V CA -0.828 61.530 62.300 0.097 0.000 0.848 27 V CB 1.488 33.362 31.823 0.085 0.000 0.990 27 V HN 1.025 nan 8.190 nan 0.000 0.430 28 D N 3.563 123.928 120.400 -0.059 0.000 2.336 28 D HA 0.078 4.717 4.640 -0.002 0.000 0.249 28 D C 1.306 177.597 176.300 -0.015 0.000 1.213 28 D CA 0.142 54.064 54.000 -0.129 0.000 0.870 28 D CB 1.895 42.494 40.800 -0.334 0.000 1.076 28 D HN 0.730 nan 8.370 nan 0.000 0.483 29 T N 0.490 115.069 114.554 0.041 0.000 3.067 29 T HA -0.069 4.280 4.350 -0.002 0.000 0.261 29 T C 1.035 175.746 174.700 0.019 0.000 1.110 29 T CA 0.353 62.473 62.100 0.033 0.000 1.113 29 T CB 0.273 69.168 68.868 0.044 0.000 0.917 29 T HN 0.202 nan 8.240 nan 0.000 0.499 30 D N 2.046 122.454 120.400 0.013 0.000 2.123 30 D HA 0.022 4.661 4.640 -0.002 0.000 0.200 30 D C 2.003 178.300 176.300 -0.004 0.000 0.976 30 D CA 1.045 55.049 54.000 0.007 0.000 0.831 30 D CB -0.007 40.797 40.800 0.008 0.000 0.974 30 D HN 0.479 nan 8.370 nan 0.000 0.469 31 K N -0.050 120.338 120.400 -0.019 0.000 2.356 31 K HA 0.091 4.410 4.320 -0.002 0.000 0.195 31 K C -0.164 176.427 176.600 -0.015 0.000 1.037 31 K CA -0.069 56.205 56.287 -0.023 0.000 1.014 31 K CB 0.180 32.652 32.500 -0.046 0.000 0.815 31 K HN 0.033 nan 8.250 nan 0.000 0.507 32 N N 1.229 119.923 118.700 -0.011 0.000 2.714 32 N HA -0.191 4.548 4.740 -0.002 0.000 0.253 32 N C -0.820 174.683 175.510 -0.012 0.000 1.024 32 N CA 0.699 53.747 53.050 -0.003 0.000 0.726 32 N CB -0.632 37.860 38.487 0.007 0.000 0.908 32 N HN 0.142 nan 8.380 nan 0.000 0.542 33 T N -1.180 113.355 114.554 -0.032 0.000 2.865 33 T HA 0.586 4.935 4.350 -0.002 0.000 0.294 33 T C -0.453 174.212 174.700 -0.060 0.000 1.119 33 T CA -0.587 61.489 62.100 -0.041 0.000 1.007 33 T CB 1.562 70.405 68.868 -0.042 0.000 1.225 33 T HN -0.063 nan 8.240 nan 0.000 0.515 34 V N 2.565 122.441 119.914 -0.063 0.000 2.607 34 V HA 0.503 4.621 4.120 -0.002 0.000 0.289 34 V C -0.241 175.811 176.094 -0.070 0.000 1.053 34 V CA -0.300 61.954 62.300 -0.077 0.000 0.996 34 V CB 1.536 33.300 31.823 -0.098 0.000 0.995 34 V HN 0.672 nan 8.190 nan 0.000 0.476 35 V N 5.668 125.549 119.914 -0.054 0.000 2.409 35 V HA 0.404 4.523 4.120 -0.002 0.000 0.291 35 V C -0.090 175.933 176.094 -0.117 0.000 1.020 35 V CA -0.598 61.645 62.300 -0.096 0.000 0.848 35 V CB 1.777 33.535 31.823 -0.110 0.000 0.990 35 V HN 0.589 nan 8.190 nan 0.000 0.430 36 V N 5.007 124.858 119.914 -0.106 0.000 2.644 36 V HA 0.483 4.602 4.120 -0.002 0.000 0.295 36 V C -0.094 175.937 176.094 -0.105 0.000 1.053 36 V CA -0.479 61.809 62.300 -0.020 0.000 0.987 36 V CB 1.260 33.114 31.823 0.050 0.000 1.006 36 V HN 0.810 nan 8.190 nan 0.000 0.472 37 H N 3.006 122.221 119.070 0.241 0.000 2.731 37 H HA 0.416 4.971 4.556 -0.002 0.000 0.368 37 H C -0.532 174.921 175.328 0.208 0.000 1.168 37 H CA -0.566 55.624 56.048 0.237 0.000 1.181 37 H CB 2.470 32.325 29.762 0.155 0.000 1.743 37 H HN 0.838 nan 8.280 nan 0.000 0.547 38 D N -0.772 119.830 120.400 0.336 0.000 2.539 38 D HA 0.103 4.741 4.640 -0.002 0.000 0.232 38 D C 1.321 177.703 176.300 0.135 0.000 1.256 38 D CA 0.314 54.445 54.000 0.219 0.000 0.810 38 D CB 0.341 41.306 40.800 0.274 0.000 1.090 38 D HN 0.911 nan 8.370 nan 0.000 0.519 39 G N -0.019 108.843 108.800 0.104 0.000 2.162 39 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.260 39 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.260 39 G C 0.889 175.797 174.900 0.012 0.000 0.976 39 G CA 0.472 45.588 45.100 0.027 0.000 0.655 39 G HN 1.042 nan 8.290 nan 0.000 0.533 40 A N -1.965 120.881 122.820 0.043 0.000 1.857 40 A HA 0.586 4.905 4.320 -0.002 0.000 0.198 40 A C 0.877 178.473 177.584 0.019 0.000 1.775 40 A CA 1.562 53.618 52.037 0.031 0.000 1.281 40 A CB 0.445 19.480 19.000 0.057 0.000 1.355 40 A HN 0.763 nan 8.150 nan 0.000 0.417 41 T N 2.276 116.851 114.554 0.035 0.000 2.738 41 T HA 0.587 4.936 4.350 -0.002 0.000 0.298 41 T C 0.201 174.849 174.700 -0.088 0.000 0.962 41 T CA 0.298 62.371 62.100 -0.044 0.000 0.972 41 T CB 1.028 69.825 68.868 -0.118 0.000 0.928 41 T HN 0.647 nan 8.240 nan 0.000 0.474 42 A N 2.496 125.276 122.820 -0.067 0.000 2.511 42 A HA 0.536 4.855 4.320 -0.002 0.000 0.242 42 A C 1.608 179.170 177.584 -0.038 0.000 1.069 42 A CA 0.411 52.425 52.037 -0.038 0.000 0.763 42 A CB -0.641 18.346 19.000 -0.021 0.000 1.001 42 A HN 1.485 nan 8.150 nan 0.000 0.498 43 G N 1.309 110.152 108.800 0.070 0.000 2.241 43 G HA2 0.133 4.092 3.960 -0.002 0.000 0.244 43 G HA3 0.133 4.092 3.960 -0.002 0.000 0.244 43 G C 1.825 176.711 174.900 -0.024 0.000 0.998 43 G CA 0.794 45.944 45.100 0.083 0.000 0.621 43 G HN 2.997 nan 8.290 nan 0.000 0.519 44 G N -0.505 108.171 108.800 -0.205 0.000 2.575 44 G HA2 0.073 4.032 3.960 -0.002 0.000 0.267 44 G HA3 0.073 4.032 3.960 -0.002 0.000 0.267 44 G C -0.119 174.271 174.900 -0.851 0.000 1.264 44 G CA 0.370 45.145 45.100 -0.542 0.000 0.935 44 G HN 1.416 nan 8.290 nan 0.000 0.568 45 F N 1.187 121.026 119.950 -0.184 0.000 2.676 45 F HA 0.495 5.021 4.527 -0.003 0.000 0.371 45 F C -2.139 173.587 175.800 -0.123 0.000 1.141 45 F CA -1.519 56.413 58.000 -0.113 0.000 1.133 45 F CB 2.165 41.111 39.000 -0.089 0.000 1.376 45 F HN 0.170 nan 8.300 nan 0.000 0.491 46 P HA 0.142 nan 4.420 nan 0.000 0.268 46 P C -0.320 176.981 177.300 0.001 0.000 1.205 46 P CA 0.098 63.175 63.100 -0.038 0.000 0.771 46 P CB 0.843 32.504 31.700 -0.066 0.000 0.858 47 L N 1.456 122.670 121.223 -0.016 0.000 2.375 47 L HA 0.639 4.978 4.340 -0.002 0.000 0.268 47 L C 0.748 177.612 176.870 -0.010 0.000 1.058 47 L CA -1.219 53.617 54.840 -0.008 0.000 0.803 47 L CB 0.944 42.994 42.059 -0.014 0.000 1.212 47 L HN 0.321 nan 8.230 nan 0.000 0.451 48 A N 1.856 124.674 122.820 -0.005 0.000 2.363 48 A HA 0.430 4.748 4.320 -0.002 0.000 0.270 48 A C -0.063 177.523 177.584 0.004 0.000 1.121 48 A CA -0.548 51.486 52.037 -0.005 0.000 0.800 48 A CB 0.315 19.309 19.000 -0.011 0.000 1.052 48 A HN 0.627 nan 8.150 nan 0.000 0.493 49 R N 0.870 121.375 120.500 0.008 0.000 2.490 49 R HA 0.067 4.405 4.340 -0.002 0.000 0.280 49 R C 1.105 177.431 176.300 0.044 0.000 1.077 49 R CA -0.367 55.753 56.100 0.033 0.000 1.065 49 R CB 0.374 30.691 30.300 0.028 0.000 1.003 49 R HN 0.990 nan 8.270 nan 0.000 0.470 50 H N 2.393 121.467 119.070 0.006 0.000 2.422 50 H HA -0.155 4.400 4.556 -0.003 0.000 0.298 50 H C 0.389 175.727 175.328 0.018 0.000 1.098 50 H CA 1.715 57.770 56.048 0.012 0.000 1.315 50 H CB 0.468 30.238 29.762 0.013 0.000 1.382 50 H HN 0.502 nan 8.280 nan 0.000 0.523 51 D N 0.781 121.251 120.400 0.118 0.000 2.190 51 D HA -0.149 4.489 4.640 -0.002 0.000 0.200 51 D C 2.289 178.584 176.300 -0.007 0.000 0.992 51 D CA 0.697 54.744 54.000 0.079 0.000 0.854 51 D CB -0.230 40.611 40.800 0.068 0.000 0.936 51 D HN 0.425 nan 8.370 nan 0.000 0.462 52 L N 0.483 121.685 121.223 -0.034 0.000 2.610 52 L HA -0.028 4.310 4.340 -0.002 0.000 0.232 52 L C 1.743 178.568 176.870 -0.075 0.000 1.149 52 L CA 0.236 55.052 54.840 -0.040 0.000 0.872 52 L CB 0.147 42.191 42.059 -0.025 0.000 0.992 52 L HN -0.009 nan 8.230 nan 0.000 0.447 53 V N -5.008 114.806 119.914 -0.166 0.000 3.319 53 V HA 0.190 4.309 4.120 -0.002 0.000 0.317 53 V C 0.820 176.808 176.094 -0.178 0.000 1.411 53 V CA -0.637 61.554 62.300 -0.181 0.000 1.112 53 V CB -0.481 31.203 31.823 -0.231 0.000 1.031 53 V HN 0.112 nan 8.190 nan 0.000 0.448 54 K N 2.331 122.654 120.400 -0.128 0.000 2.489 54 K HA 0.248 4.567 4.320 -0.002 0.000 0.278 54 K C 1.276 177.892 176.600 0.026 0.000 1.000 54 K CA 1.322 57.602 56.287 -0.011 0.000 1.012 54 K CB 0.299 32.829 32.500 0.049 0.000 0.903 54 K HN 0.823 nan 8.250 nan 0.000 0.485 55 T N -1.727 112.866 114.554 0.065 0.000 5.888 55 T HA -0.243 4.106 4.350 -0.002 0.000 0.275 55 T C 0.155 174.922 174.700 0.111 0.000 2.123 55 T CA 0.449 62.599 62.100 0.082 0.000 3.523 55 T CB -2.033 66.873 68.868 0.064 0.000 1.240 55 T HN 0.760 nan 8.240 nan 0.000 1.133 56 A N 0.700 123.576 122.820 0.093 0.000 2.540 56 A HA 0.580 4.899 4.320 -0.002 0.000 0.239 56 A C -0.171 177.551 177.584 0.230 0.000 1.061 56 A CA 0.357 52.463 52.037 0.114 0.000 0.758 56 A CB -0.072 18.955 19.000 0.046 0.000 0.991 56 A HN 1.477 nan 8.150 nan 0.000 0.502 57 F N 2.985 122.955 119.950 0.033 0.000 3.051 57 F HA 0.555 5.080 4.527 -0.002 0.000 0.363 57 F C -1.152 174.666 175.800 0.029 0.000 1.257 57 F CA -0.811 57.213 58.000 0.040 0.000 1.126 57 F CB 1.012 40.041 39.000 0.048 0.000 1.476 57 F HN 0.426 nan 8.300 nan 0.000 0.576 58 I N 6.120 126.473 120.570 -0.361 0.000 2.436 58 I HA 0.436 4.605 4.170 -0.002 0.000 0.289 58 I C -0.800 175.081 176.117 -0.393 0.000 1.010 58 I CA -0.703 60.431 61.300 -0.277 0.000 1.098 58 I CB 2.015 39.943 38.000 -0.121 0.000 1.266 58 I HN 0.411 nan 8.210 nan 0.000 0.434 59 K N 3.656 123.857 120.400 -0.332 0.000 2.259 59 K HA 0.635 4.954 4.320 -0.002 0.000 0.249 59 K C 0.619 177.126 176.600 -0.155 0.000 0.942 59 K CA -0.722 55.394 56.287 -0.285 0.000 0.816 59 K CB 2.375 34.693 32.500 -0.304 0.000 1.155 59 K HN 0.669 nan 8.250 nan 0.000 0.428 60 A N 1.099 123.844 122.820 -0.126 0.000 1.933 60 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 60 A C 0.502 178.046 177.584 -0.066 0.000 1.175 60 A CA 1.625 53.614 52.037 -0.080 0.000 0.628 60 A CB -0.147 18.814 19.000 -0.066 0.000 0.814 60 A HN 0.710 nan 8.150 nan 0.000 0.444 61 D N -1.143 119.208 120.400 -0.081 0.000 2.420 61 D HA 0.321 4.959 4.640 -0.002 0.000 0.255 61 D C 0.444 176.711 176.300 -0.055 0.000 1.185 61 D CA -0.376 53.590 54.000 -0.057 0.000 0.904 61 D CB 0.687 41.450 40.800 -0.061 0.000 1.102 61 D HN 0.159 nan 8.370 nan 0.000 0.534 62 K N 0.736 121.128 120.400 -0.014 0.000 2.439 62 K HA -0.044 4.275 4.320 -0.002 0.000 0.197 62 K C 1.582 178.253 176.600 0.118 0.000 1.041 62 K CA 0.623 56.931 56.287 0.034 0.000 0.970 62 K CB 0.211 32.736 32.500 0.042 0.000 0.773 62 K HN 0.349 nan 8.250 nan 0.000 0.479 63 S N 0.039 115.799 115.700 0.100 0.000 2.562 63 S HA 0.146 4.615 4.470 -0.002 0.000 0.221 63 S C 0.605 175.342 174.600 0.227 0.000 0.975 63 S CA -0.193 58.120 58.200 0.187 0.000 0.918 63 S CB 0.147 63.422 63.200 0.124 0.000 0.772 63 S HN 0.189 nan 8.310 nan 0.000 0.531 64 A N 0.456 123.250 122.820 -0.043 0.000 2.479 64 A HA 0.759 5.078 4.320 -0.002 0.000 0.296 64 A C -0.280 176.771 177.584 -0.889 0.000 1.121 64 A CA -0.663 51.116 52.037 -0.431 0.000 0.743 64 A CB 1.314 20.180 19.000 -0.224 0.000 1.323 64 A HN 0.410 nan 8.150 nan 0.000 0.415 65 V N 0.857 119.954 119.914 -1.362 0.000 3.139 65 V HA 0.335 4.454 4.120 -0.002 0.000 0.307 65 V C 1.495 177.289 176.094 -0.499 0.000 1.095 65 V CA 0.971 62.755 62.300 -0.861 0.000 1.160 65 V CB 1.401 32.983 31.823 -0.403 0.000 1.003 65 V HN 1.465 nan 8.190 nan 0.000 0.489 66 A N 4.951 127.406 122.820 -0.608 0.000 2.206 66 A HA 0.270 4.588 4.320 -0.002 0.000 0.211 66 A C 0.337 177.451 177.584 -0.784 0.000 1.158 66 A CA 0.563 52.142 52.037 -0.763 0.000 0.761 66 A CB -0.372 18.084 19.000 -0.907 0.000 0.801 66 A HN 0.639 nan 8.150 nan 0.000 0.473 67 F N -1.806 118.088 119.950 -0.093 0.000 2.579 67 F HA 0.591 5.117 4.527 -0.002 0.000 0.324 67 F C 0.198 175.932 175.800 -0.109 0.000 1.058 67 F CA -0.935 57.001 58.000 -0.108 0.000 0.944 67 F CB 1.603 40.545 39.000 -0.096 0.000 1.245 67 F HN -0.307 nan 8.300 nan 0.000 0.477 68 T N 1.351 115.951 114.554 0.076 0.000 2.824 68 T HA 0.347 4.695 4.350 -0.002 0.000 0.282 68 T C -0.456 174.215 174.700 -0.049 0.000 0.993 68 T CA -0.764 61.330 62.100 -0.010 0.000 0.967 68 T CB 1.446 70.293 68.868 -0.035 0.000 0.960 68 T HN 0.489 nan 8.240 nan 0.000 0.441 69 R N 2.040 122.493 120.500 -0.079 0.000 2.370 69 R HA 0.222 4.561 4.340 -0.002 0.000 0.309 69 R C 0.978 177.218 176.300 -0.100 0.000 1.059 69 R CA 0.194 56.220 56.100 -0.122 0.000 0.981 69 R CB 0.298 30.518 30.300 -0.133 0.000 0.972 69 R HN 0.848 nan 8.270 nan 0.000 0.437 70 T N 0.064 114.557 114.554 -0.102 0.000 3.044 70 T HA 0.341 4.690 4.350 -0.002 0.000 0.260 70 T C 0.600 175.258 174.700 -0.070 0.000 1.019 70 T CA 0.100 62.154 62.100 -0.077 0.000 0.921 70 T CB 0.863 69.690 68.868 -0.070 0.000 1.053 70 T HN 0.622 nan 8.240 nan 0.000 0.533 71 G N 0.476 109.228 108.800 -0.080 0.000 2.441 71 G HA2 0.345 4.303 3.960 -0.002 0.000 0.294 71 G HA3 0.345 4.303 3.960 -0.002 0.000 0.294 71 G C -0.495 174.370 174.900 -0.058 0.000 1.393 71 G CA -0.677 44.387 45.100 -0.061 0.000 0.796 71 G HN -0.110 nan 8.290 nan 0.000 0.494 72 N N -0.232 118.450 118.700 -0.030 0.000 2.205 72 N HA -0.053 4.686 4.740 -0.002 0.000 0.186 72 N C 1.692 177.241 175.510 0.064 0.000 1.015 72 N CA 1.801 54.850 53.050 -0.001 0.000 0.862 72 N CB 0.026 38.520 38.487 0.012 0.000 0.986 72 N HN 0.795 nan 8.380 nan 0.000 0.429 73 A N -0.919 121.918 122.820 0.029 0.000 2.603 73 A HA 0.268 4.587 4.320 -0.002 0.000 0.277 73 A C 0.228 177.750 177.584 -0.104 0.000 1.158 73 A CA -0.142 51.904 52.037 0.016 0.000 0.962 73 A CB 0.068 19.079 19.000 0.020 0.000 1.189 73 A HN 0.227 nan 8.150 nan 0.000 0.552 74 T N -2.691 111.788 114.554 -0.125 0.000 2.906 74 T HA 0.840 5.189 4.350 -0.002 0.000 0.295 74 T C -0.541 174.040 174.700 -0.200 0.000 1.061 74 T CA -0.136 61.873 62.100 -0.152 0.000 1.000 74 T CB 1.877 70.686 68.868 -0.098 0.000 1.103 74 T HN 1.315 nan 8.240 nan 0.000 0.486 75 A N 1.243 123.936 122.820 -0.211 0.000 2.606 75 A HA 0.848 5.166 4.320 -0.002 0.000 0.293 75 A C -0.671 176.828 177.584 -0.143 0.000 1.082 75 A CA -0.907 51.008 52.037 -0.204 0.000 0.685 75 A CB 1.606 20.407 19.000 -0.332 0.000 1.284 75 A HN 0.903 nan 8.150 nan 0.000 0.408 76 S N -0.037 115.610 115.700 -0.087 0.000 2.568 76 S HA 0.653 5.122 4.470 -0.002 0.000 0.293 76 S C -0.555 174.050 174.600 0.010 0.000 1.089 76 S CA -0.408 57.755 58.200 -0.062 0.000 0.945 76 S CB 1.552 64.720 63.200 -0.053 0.000 1.077 76 S HN 0.774 nan 8.310 nan 0.000 0.485 77 I N 1.902 122.443 120.570 -0.048 0.000 2.472 77 I HA 0.308 4.476 4.170 -0.002 0.000 0.290 77 I C -0.200 175.839 176.117 -0.131 0.000 1.016 77 I CA -0.488 60.788 61.300 -0.040 0.000 1.348 77 I CB 0.633 38.454 38.000 -0.299 0.000 1.417 77 I HN 0.504 nan 8.210 nan 0.000 0.521 78 K N 5.548 125.870 120.400 -0.130 0.000 2.237 78 K HA 0.437 4.756 4.320 -0.002 0.000 0.270 78 K C -0.101 176.466 176.600 -0.055 0.000 1.015 78 K CA -0.572 55.657 56.287 -0.097 0.000 0.949 78 K CB 1.002 33.425 32.500 -0.128 0.000 0.976 78 K HN 0.711 nan 8.250 nan 0.000 0.472 79 A N 1.037 123.847 122.820 -0.016 0.000 2.520 79 A HA 0.340 4.658 4.320 -0.002 0.000 0.235 79 A C 1.189 178.774 177.584 0.002 0.000 1.065 79 A CA 0.849 52.900 52.037 0.024 0.000 0.764 79 A CB -0.609 18.399 19.000 0.013 0.000 1.002 79 A HN 0.945 nan 8.150 nan 0.000 0.502 80 G N 1.326 110.143 108.800 0.027 0.000 2.159 80 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.256 80 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.256 80 G C 0.353 175.237 174.900 -0.027 0.000 0.977 80 G CA 0.510 45.606 45.100 -0.006 0.000 0.652 80 G HN 1.253 nan 8.290 nan 0.000 0.531 81 T N 1.174 115.737 114.554 0.014 0.000 2.749 81 T HA 0.601 4.949 4.350 -0.002 0.000 0.295 81 T C 0.407 175.152 174.700 0.076 0.000 0.936 81 T CA 0.226 62.308 62.100 -0.031 0.000 1.060 81 T CB 1.331 70.176 68.868 -0.039 0.000 0.904 81 T HN 0.334 nan 8.240 nan 0.000 0.500 82 I N 3.392 123.938 120.570 -0.041 0.000 2.406 82 I HA 0.525 4.694 4.170 -0.002 0.000 0.290 82 I C -0.659 175.488 176.117 0.049 0.000 0.999 82 I CA -0.973 60.333 61.300 0.009 0.000 1.124 82 I CB 1.942 39.928 38.000 -0.023 0.000 1.289 82 I HN 0.273 nan 8.210 nan 0.000 0.441 83 V N 4.966 124.965 119.914 0.141 0.000 2.577 83 V HA 0.338 4.457 4.120 -0.002 0.000 0.303 83 V C -0.204 175.998 176.094 0.181 0.000 1.042 83 V CA -0.751 61.697 62.300 0.247 0.000 0.872 83 V CB 2.065 34.101 31.823 0.355 0.000 0.998 83 V HN 0.640 nan 8.190 nan 0.000 0.423 84 E N 2.984 123.294 120.200 0.183 0.000 2.229 84 E HA 0.521 4.869 4.350 -0.002 0.000 0.283 84 E C -1.473 175.228 176.600 0.167 0.000 1.030 84 E CA -0.018 56.483 56.400 0.167 0.000 0.836 84 E CB 1.781 31.562 29.700 0.136 0.000 1.068 84 E HN 0.568 nan 8.360 nan 0.000 0.401 85 V N 5.774 125.781 119.914 0.156 0.000 2.752 85 V HA 0.223 4.342 4.120 -0.002 0.000 0.302 85 V C -0.378 175.780 176.094 0.107 0.000 1.133 85 V CA -0.428 61.951 62.300 0.131 0.000 0.919 85 V CB 1.505 33.403 31.823 0.127 0.000 1.026 85 V HN 0.914 nan 8.190 nan 0.000 0.429 86 N N 4.603 123.362 118.700 0.099 0.000 2.721 86 N HA -0.154 4.585 4.740 -0.002 0.000 0.249 86 N C 0.972 176.492 175.510 0.017 0.000 1.072 86 N CA 2.027 55.115 53.050 0.064 0.000 0.710 86 N CB -1.111 37.411 38.487 0.059 0.000 0.993 86 N HN 2.312 nan 8.380 nan 0.000 0.547 87 G N -1.839 106.974 108.800 0.021 0.000 2.176 87 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.253 87 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.253 87 G C 0.053 174.754 174.900 -0.332 0.000 0.979 87 G CA 0.824 45.771 45.100 -0.254 0.000 0.641 87 G HN 0.647 nan 8.290 nan 0.000 0.530 88 K N -0.614 119.766 120.400 -0.033 0.000 2.281 88 K HA 0.749 5.067 4.320 -0.002 0.000 0.242 88 K C -0.447 176.213 176.600 0.100 0.000 0.971 88 K CA -1.001 55.291 56.287 0.009 0.000 0.834 88 K CB 2.441 34.944 32.500 0.005 0.000 1.181 88 K HN 0.170 nan 8.250 nan 0.000 0.435 89 L N 1.935 123.202 121.223 0.073 0.000 2.275 89 L HA 0.397 4.736 4.340 -0.002 0.000 0.288 89 L C -1.326 175.546 176.870 0.003 0.000 1.046 89 L CA -0.634 54.242 54.840 0.060 0.000 0.805 89 L CB 1.022 43.108 42.059 0.046 0.000 1.193 89 L HN 0.264 nan 8.230 nan 0.000 0.426 90 V N 5.707 125.618 119.914 -0.005 0.000 2.444 90 V HA 0.456 4.574 4.120 -0.002 0.000 0.294 90 V C -0.360 175.623 176.094 -0.184 0.000 1.022 90 V CA -0.439 61.796 62.300 -0.109 0.000 0.850 90 V CB 1.502 33.296 31.823 -0.049 0.000 0.992 90 V HN 0.915 nan 8.190 nan 0.000 0.426 91 Q N 3.737 123.322 119.800 -0.358 0.000 2.528 91 Q HA 0.806 5.145 4.340 -0.002 0.000 0.289 91 Q C -1.916 173.686 176.000 -0.663 0.000 1.091 91 Q CA -0.862 54.748 55.803 -0.321 0.000 0.797 91 Q CB 2.727 31.395 28.738 -0.117 0.000 1.466 91 Q HN 0.450 nan 8.270 nan 0.000 0.436 92 F N 0.657 120.606 119.950 -0.001 0.000 2.539 92 F HA 0.312 4.837 4.527 -0.003 0.000 0.328 92 F C 0.619 176.411 175.800 -0.013 0.000 1.148 92 F CA -0.714 57.286 58.000 0.000 0.000 0.940 92 F CB 2.444 41.449 39.000 0.008 0.000 1.194 92 F HN 0.807 nan 8.300 nan 0.000 0.438 93 T N -0.857 113.760 114.554 0.105 0.000 3.081 93 T HA 0.629 4.978 4.350 -0.002 0.000 0.250 93 T C 0.472 175.207 174.700 0.059 0.000 1.100 93 T CA 0.299 62.433 62.100 0.056 0.000 1.038 93 T CB 0.218 69.098 68.868 0.019 0.000 0.962 93 T HN 0.555 nan 8.240 nan 0.000 0.516 94 A N 0.777 123.651 122.820 0.089 0.000 2.527 94 A HA 0.620 4.939 4.320 -0.002 0.000 0.293 94 A C -1.408 176.219 177.584 0.072 0.000 1.117 94 A CA -0.921 51.153 52.037 0.062 0.000 0.723 94 A CB 0.928 19.956 19.000 0.047 0.000 1.313 94 A HN 0.156 nan 8.150 nan 0.000 0.411 95 D N 1.684 122.101 120.400 0.028 0.000 2.531 95 D HA 0.350 4.989 4.640 -0.002 0.000 0.239 95 D C -0.184 176.125 176.300 0.015 0.000 1.144 95 D CA 1.529 55.531 54.000 0.003 0.000 0.869 95 D CB 0.386 41.178 40.800 -0.014 0.000 1.160 95 D HN 0.354 nan 8.370 nan 0.000 0.484 96 T N 1.402 115.949 114.554 -0.012 0.000 2.841 96 T HA 0.605 4.954 4.350 -0.002 0.000 0.285 96 T C -0.051 174.622 174.700 -0.045 0.000 0.991 96 T CA -0.757 61.351 62.100 0.014 0.000 0.966 96 T CB 1.601 70.545 68.868 0.127 0.000 0.962 96 T HN 0.371 nan 8.240 nan 0.000 0.438 97 A N 3.705 126.514 122.820 -0.018 0.000 2.511 97 A HA 0.472 4.791 4.320 -0.002 0.000 0.242 97 A C 0.210 177.762 177.584 -0.054 0.000 1.069 97 A CA -0.146 51.867 52.037 -0.041 0.000 0.763 97 A CB -0.400 18.584 19.000 -0.026 0.000 1.001 97 A HN 0.862 nan 8.150 nan 0.000 0.498 98 I N 2.273 122.789 120.570 -0.090 0.000 2.371 98 I HA 0.105 4.274 4.170 -0.002 0.000 0.290 98 I C 0.571 176.644 176.117 -0.073 0.000 1.028 98 I CA 0.011 61.252 61.300 -0.099 0.000 1.345 98 I CB 1.199 39.103 38.000 -0.160 0.000 1.407 98 I HN 0.577 nan 8.210 nan 0.000 0.501 99 T N 7.792 122.320 114.554 -0.043 0.000 2.799 99 T HA 0.231 4.580 4.350 -0.002 0.000 0.296 99 T C 0.201 174.875 174.700 -0.044 0.000 0.947 99 T CA -0.165 61.917 62.100 -0.031 0.000 1.141 99 T CB 0.132 68.998 68.868 -0.003 0.000 0.891 99 T HN 0.287 nan 8.240 nan 0.000 0.533 100 M N 5.174 124.737 119.600 -0.061 0.000 2.423 100 M HA 0.432 4.910 4.480 -0.002 0.000 0.335 100 M C -1.798 174.452 176.300 -0.083 0.000 1.177 100 M CA -2.696 52.550 55.300 -0.090 0.000 1.038 100 M CB 0.996 33.514 32.600 -0.135 0.000 1.641 100 M HN 0.408 nan 8.290 nan 0.000 0.455 101 P HA 0.462 nan 4.420 nan 0.000 0.306 101 P C -1.061 176.167 177.300 -0.121 0.000 1.309 101 P CA -0.606 62.455 63.100 -0.066 0.000 0.759 101 P CB 0.292 31.990 31.700 -0.004 0.000 1.314 102 A N 0.192 122.971 122.820 -0.070 0.000 2.520 102 A HA 0.310 4.628 4.320 -0.002 0.000 0.245 102 A C 0.240 177.727 177.584 -0.161 0.000 1.072 102 A CA -0.041 51.943 52.037 -0.089 0.000 0.761 102 A CB -0.993 17.994 19.000 -0.022 0.000 1.004 102 A HN 0.430 nan 8.150 nan 0.000 0.499 103 L N 2.665 123.696 121.223 -0.319 0.000 2.307 103 L HA 0.469 4.808 4.340 -0.002 0.000 0.284 103 L C 0.050 176.737 176.870 -0.306 0.000 1.023 103 L CA -0.269 54.196 54.840 -0.625 0.000 0.810 103 L CB 1.901 43.120 42.059 -1.399 0.000 1.231 103 L HN 0.673 nan 8.230 nan 0.000 0.423 104 T N 2.036 116.611 114.554 0.036 0.000 2.812 104 T HA 0.507 4.855 4.350 -0.002 0.000 0.282 104 T C 0.146 175.085 174.700 0.399 0.000 0.990 104 T CA -0.534 61.701 62.100 0.225 0.000 0.960 104 T CB 1.748 70.725 68.868 0.182 0.000 0.948 104 T HN 0.681 nan 8.240 nan 0.000 0.438 105 A N 1.875 124.890 122.820 0.326 0.000 2.584 105 A HA 0.467 4.785 4.320 -0.002 0.000 0.239 105 A C 1.502 178.985 177.584 -0.169 0.000 1.043 105 A CA 0.618 52.696 52.037 0.069 0.000 0.756 105 A CB -0.846 18.117 19.000 -0.062 0.000 0.963 105 A HN 1.863 nan 8.150 nan 0.000 0.511 106 G N 2.256 110.856 108.800 -0.334 0.000 2.225 106 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.264 106 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.264 106 G C 0.159 175.070 174.900 0.018 0.000 1.060 106 G CA 0.473 45.381 45.100 -0.321 0.000 0.833 106 G HN 1.386 nan 8.290 nan 0.000 0.498 107 T N 0.560 115.079 114.554 -0.059 0.000 2.876 107 T HA 0.530 4.878 4.350 -0.002 0.000 0.289 107 T C -0.664 173.968 174.700 -0.114 0.000 1.014 107 T CA -0.731 61.347 62.100 -0.037 0.000 0.986 107 T CB 2.017 70.854 68.868 -0.051 0.000 1.021 107 T HN 0.181 nan 8.240 nan 0.000 0.458 108 D N 1.450 121.806 120.400 -0.073 0.000 2.210 108 D HA 0.374 5.013 4.640 -0.002 0.000 0.249 108 D C -0.801 175.323 176.300 -0.294 0.000 1.062 108 D CA 0.056 54.091 54.000 0.058 0.000 0.891 108 D CB 1.223 42.164 40.800 0.235 0.000 1.186 108 D HN 0.439 nan 8.370 nan 0.000 0.432 109 Y N -0.216 120.003 120.300 -0.137 0.000 2.499 109 Y HA 0.502 5.050 4.550 -0.002 0.000 0.347 109 Y C 0.252 175.756 175.900 -0.661 0.000 0.987 109 Y CA -1.117 56.694 58.100 -0.482 0.000 1.044 109 Y CB 1.859 39.774 38.460 -0.907 0.000 1.245 109 Y HN 0.359 nan 8.280 nan 0.000 0.461 110 A N 3.195 125.502 122.820 -0.856 0.000 2.312 110 A HA 0.783 5.101 4.320 -0.002 0.000 0.326 110 A C -0.881 176.328 177.584 -0.624 0.000 1.172 110 A CA -0.608 50.864 52.037 -0.943 0.000 0.821 110 A CB 0.314 18.475 19.000 -1.399 0.000 1.166 110 A HN 0.735 nan 8.150 nan 0.000 0.493 111 I N 1.610 121.780 120.570 -0.666 0.000 2.359 111 I HA 0.374 4.542 4.170 -0.002 0.000 0.294 111 I C -1.178 174.599 176.117 -0.567 0.000 0.987 111 I CA -0.285 60.714 61.300 -0.502 0.000 1.225 111 I CB 1.229 38.838 38.000 -0.651 0.000 1.366 111 I HN 0.625 nan 8.210 nan 0.000 0.466 112 Y N 4.514 124.701 120.300 -0.190 0.000 2.409 112 Y HA 0.528 5.077 4.550 -0.003 0.000 0.343 112 Y C -0.224 175.631 175.900 -0.076 0.000 0.973 112 Y CA -0.946 57.073 58.100 -0.136 0.000 1.064 112 Y CB 1.972 40.323 38.460 -0.182 0.000 1.207 112 Y HN 0.126 nan 8.280 nan 0.000 0.452 113 V N 3.338 123.341 119.914 0.148 0.000 2.394 113 V HA 0.364 4.483 4.120 -0.002 0.000 0.282 113 V C -0.289 175.885 176.094 0.133 0.000 1.031 113 V CA -0.731 61.685 62.300 0.193 0.000 0.881 113 V CB 0.720 32.725 31.823 0.303 0.000 0.982 113 V HN 0.896 nan 8.190 nan 0.000 0.451 114 C N 3.260 122.604 119.300 0.073 0.000 2.399 114 C HA 0.387 4.845 4.460 -0.002 0.000 0.348 114 C C 1.500 176.542 174.990 0.087 0.000 1.183 114 C CA -0.567 58.457 59.018 0.010 0.000 2.023 114 C CB 1.476 29.088 27.740 -0.213 0.000 2.361 114 C HN 0.977 nan 8.230 nan 0.000 0.521 115 D N 0.288 120.754 120.400 0.110 0.000 2.347 115 D HA -0.120 4.518 4.640 -0.002 0.000 0.215 115 D C 0.823 177.172 176.300 0.081 0.000 0.976 115 D CA 0.863 54.917 54.000 0.090 0.000 0.884 115 D CB -0.446 40.404 40.800 0.083 0.000 0.915 115 D HN 0.716 nan 8.370 nan 0.000 0.526 116 D N -0.843 119.630 120.400 0.121 0.000 2.349 116 D HA 0.146 4.785 4.640 -0.002 0.000 0.224 116 D C 1.701 178.042 176.300 0.068 0.000 1.029 116 D CA 0.537 54.597 54.000 0.100 0.000 0.879 116 D CB -0.270 40.619 40.800 0.148 0.000 0.906 116 D HN 0.320 nan 8.370 nan 0.000 0.528 117 G N -0.123 108.709 108.800 0.052 0.000 2.176 117 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.232 117 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.232 117 G C 0.427 175.383 174.900 0.094 0.000 0.986 117 G CA 0.333 45.433 45.100 -0.001 0.000 0.643 117 G HN 0.779 nan 8.290 nan 0.000 0.522 118 T N -2.092 112.544 114.554 0.136 0.000 2.922 118 T HA 0.709 5.058 4.350 -0.002 0.000 0.285 118 T C -0.040 174.771 174.700 0.186 0.000 1.005 118 T CA -0.200 61.997 62.100 0.162 0.000 1.061 118 T CB 2.730 71.660 68.868 0.103 0.000 1.007 118 T HN 1.376 nan 8.240 nan 0.000 0.502 119 V N 3.424 123.433 119.914 0.159 0.000 2.540 119 V HA 0.828 4.946 4.120 -0.002 0.000 0.302 119 V C -0.806 175.280 176.094 -0.012 0.000 1.035 119 V CA -0.884 61.453 62.300 0.061 0.000 0.873 119 V CB 1.294 33.084 31.823 -0.054 0.000 0.992 119 V HN 1.229 nan 8.190 nan 0.000 0.428 120 R N 5.364 125.846 120.500 -0.030 0.000 2.643 120 R HA 0.898 5.237 4.340 -0.002 0.000 0.269 120 R C -1.180 175.125 176.300 0.009 0.000 1.037 120 R CA -0.570 55.513 56.100 -0.030 0.000 0.894 120 R CB 1.933 32.199 30.300 -0.056 0.000 1.238 120 R HN 0.840 nan 8.270 nan 0.000 0.459 121 A N 1.082 123.906 122.820 0.006 0.000 2.311 121 A HA 0.683 5.001 4.320 -0.002 0.000 0.334 121 A C -1.005 176.623 177.584 0.073 0.000 1.139 121 A CA -0.469 51.586 52.037 0.029 0.000 0.830 121 A CB 1.336 20.373 19.000 0.061 0.000 1.234 121 A HN 0.825 nan 8.150 nan 0.000 0.483 122 D N -0.712 119.758 120.400 0.117 0.000 2.706 122 D HA 0.189 4.827 4.640 -0.002 0.000 0.225 122 D C 0.770 177.151 176.300 0.134 0.000 1.241 122 D CA 0.398 54.490 54.000 0.152 0.000 0.784 122 D CB 1.985 42.840 40.800 0.091 0.000 1.521 122 D HN 0.467 nan 8.370 nan 0.000 0.461 123 S N 1.981 117.770 115.700 0.148 0.000 2.474 123 S HA -0.082 4.386 4.470 -0.002 0.000 0.235 123 S C 0.816 175.468 174.600 0.088 0.000 0.997 123 S CA 0.293 58.453 58.200 -0.066 0.000 0.949 123 S CB -0.039 63.117 63.200 -0.073 0.000 0.766 123 S HN 0.425 nan 8.310 nan 0.000 0.517 124 N N 0.371 119.128 118.700 0.095 0.000 2.444 124 N HA 0.208 4.947 4.740 -0.002 0.000 0.271 124 N C -1.004 174.617 175.510 0.185 0.000 1.069 124 N CA -0.327 52.824 53.050 0.169 0.000 0.965 124 N CB 0.542 39.088 38.487 0.098 0.000 1.092 124 N HN 0.170 nan 8.380 nan 0.000 0.476 125 F N 1.381 121.417 119.950 0.143 0.000 2.660 125 F HA 0.212 4.737 4.527 -0.003 0.000 0.302 125 F C 1.812 177.743 175.800 0.219 0.000 1.103 125 F CA -0.103 58.005 58.000 0.180 0.000 1.340 125 F CB 0.463 39.522 39.000 0.099 0.000 1.048 125 F HN 0.430 nan 8.300 nan 0.000 0.551 126 S N -0.504 115.385 115.700 0.314 0.000 2.517 126 S HA 0.600 5.068 4.470 -0.002 0.000 0.228 126 S C 0.661 175.375 174.600 0.190 0.000 1.060 126 S CA 0.376 58.714 58.200 0.229 0.000 0.937 126 S CB 0.302 63.588 63.200 0.143 0.000 0.840 126 S HN 0.107 nan 8.310 nan 0.000 0.546 127 A N 1.668 124.507 122.820 0.033 0.000 2.574 127 A HA 0.709 5.027 4.320 -0.002 0.000 0.297 127 A C -3.173 174.161 177.584 -0.417 0.000 1.062 127 A CA -1.531 50.326 52.037 -0.300 0.000 0.686 127 A CB 0.922 19.848 19.000 -0.125 0.000 1.285 127 A HN 0.085 nan 8.150 nan 0.000 0.403 128 P HA 0.281 nan 4.420 nan 0.000 0.276 128 P C 0.152 177.403 177.300 -0.083 0.000 1.244 128 P CA 0.024 62.897 63.100 -0.379 0.000 0.801 128 P CB 0.841 32.236 31.700 -0.507 0.000 1.006 129 T N 0.358 114.913 114.554 0.001 0.000 2.928 129 T HA 0.339 4.687 4.350 -0.002 0.000 0.305 129 T C 1.361 176.127 174.700 0.110 0.000 1.035 129 T CA 1.713 63.838 62.100 0.041 0.000 1.145 129 T CB -1.179 67.708 68.868 0.032 0.000 0.963 129 T HN 0.781 nan 8.240 nan 0.000 0.545 130 G N 3.120 111.935 108.800 0.024 0.000 2.213 130 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.236 130 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.236 130 G C -0.119 174.584 174.900 -0.328 0.000 0.991 130 G CA 0.292 45.317 45.100 -0.125 0.000 0.629 130 G HN 0.745 nan 8.290 nan 0.000 0.517 131 Y N 0.371 120.618 120.300 -0.087 0.000 2.633 131 Y HA 0.684 5.232 4.550 -0.003 0.000 0.339 131 Y C 0.870 176.714 175.900 -0.094 0.000 1.045 131 Y CA -0.238 57.807 58.100 -0.092 0.000 1.098 131 Y CB 1.750 40.132 38.460 -0.130 0.000 1.296 131 Y HN 0.312 nan 8.280 nan 0.000 0.494 132 T N -3.154 111.461 114.554 0.102 0.000 2.919 132 T HA 0.258 4.606 4.350 -0.002 0.000 0.282 132 T C 0.856 175.582 174.700 0.043 0.000 1.020 132 T CA -0.174 61.954 62.100 0.046 0.000 0.994 132 T CB 1.179 70.069 68.868 0.037 0.000 1.180 132 T HN 0.661 nan 8.240 nan 0.000 0.566 133 S N -0.888 114.839 115.700 0.045 0.000 2.555 133 S HA -0.008 4.460 4.470 -0.002 0.000 0.230 133 S C 1.522 176.172 174.600 0.084 0.000 0.978 133 S CA 0.709 58.953 58.200 0.073 0.000 0.934 133 S CB -1.026 62.226 63.200 0.087 0.000 0.766 133 S HN 0.749 nan 8.310 nan 0.000 0.533 134 T N 2.467 117.065 114.554 0.073 0.000 2.901 134 T HA -0.004 4.344 4.350 -0.002 0.000 0.252 134 T C 2.134 176.886 174.700 0.087 0.000 1.035 134 T CA 1.620 63.764 62.100 0.074 0.000 1.142 134 T CB -0.573 68.330 68.868 0.057 0.000 0.869 134 T HN 0.806 nan 8.240 nan 0.000 0.442 135 T N -0.177 114.440 114.554 0.104 0.000 3.081 135 T HA 0.511 4.859 4.350 -0.002 0.000 0.255 135 T C 0.553 175.341 174.700 0.147 0.000 1.113 135 T CA 0.094 62.281 62.100 0.145 0.000 1.082 135 T CB -0.017 68.966 68.868 0.192 0.000 0.939 135 T HN 0.290 nan 8.240 nan 0.000 0.506 136 A N 1.191 124.066 122.820 0.092 0.000 2.335 136 A HA 0.725 5.044 4.320 -0.002 0.000 0.304 136 A C -0.311 177.374 177.584 0.169 0.000 1.118 136 A CA -1.026 51.021 52.037 0.017 0.000 0.757 136 A CB 1.126 19.976 19.000 -0.250 0.000 1.188 136 A HN 0.377 nan 8.150 nan 0.000 0.460 137 R N 2.603 123.232 120.500 0.215 0.000 2.265 137 R HA 0.320 4.658 4.340 -0.002 0.000 0.328 137 R C -0.373 176.023 176.300 0.160 0.000 0.969 137 R CA -0.511 55.706 56.100 0.196 0.000 0.832 137 R CB 0.732 31.106 30.300 0.123 0.000 1.139 137 R HN 0.729 nan 8.270 nan 0.000 0.457 138 K N 3.811 124.247 120.400 0.059 0.000 2.402 138 K HA 0.028 4.347 4.320 -0.002 0.000 0.285 138 K C 0.691 177.141 176.600 -0.250 0.000 1.054 138 K CA -0.015 56.048 56.287 -0.373 0.000 1.001 138 K CB 0.682 33.011 32.500 -0.285 0.000 0.946 138 K HN 0.569 nan 8.250 nan 0.000 0.473 139 V N 0.825 120.544 119.914 -0.324 0.000 3.556 139 V HA 0.479 4.597 4.120 -0.002 0.000 0.287 139 V C 0.597 176.462 176.094 -0.382 0.000 1.422 139 V CA 0.506 62.607 62.300 -0.333 0.000 1.038 139 V CB 0.072 31.786 31.823 -0.181 0.000 0.850 139 V HN 0.851 nan 8.190 nan 0.000 0.437 140 G N -1.235 107.175 108.800 -0.650 0.000 2.356 140 G HA2 0.654 4.612 3.960 -0.002 0.000 0.281 140 G HA3 0.654 4.612 3.960 -0.002 0.000 0.281 140 G C -0.450 173.574 174.900 -1.460 0.000 1.246 140 G CA 0.302 44.606 45.100 -1.327 0.000 0.889 140 G HN 1.299 nan 8.290 nan 0.000 0.486 141 G N -1.839 106.119 108.800 -1.404 0.000 2.342 141 G HA2 0.818 4.777 3.960 -0.002 0.000 0.297 141 G HA3 0.818 4.777 3.960 -0.002 0.000 0.297 141 G C -1.390 173.528 174.900 0.030 0.000 1.313 141 G CA 0.428 45.206 45.100 -0.537 0.000 0.830 141 G HN 2.027 nan 8.290 nan 0.000 0.506 142 F N -2.298 117.815 119.950 0.272 0.000 2.773 142 F HA 0.803 5.329 4.527 -0.002 0.000 0.314 142 F C -1.281 174.829 175.800 0.515 0.000 1.160 142 F CA -1.406 56.830 58.000 0.394 0.000 0.920 142 F CB 1.465 40.594 39.000 0.216 0.000 1.323 142 F HN 0.729 nan 8.300 nan 0.000 0.457 143 H N 0.556 119.994 119.070 0.614 0.000 2.488 143 H HA 0.380 4.934 4.556 -0.003 0.000 0.322 143 H C -1.779 173.936 175.328 0.645 0.000 1.078 143 H CA -0.834 55.518 56.048 0.506 0.000 1.260 143 H CB 1.045 31.040 29.762 0.387 0.000 1.425 143 H HN 0.689 nan 8.280 nan 0.000 0.471 144 Y N 4.822 125.177 120.300 0.092 0.000 2.535 144 Y HA 0.454 5.002 4.550 -0.003 0.000 0.349 144 Y C -0.273 175.516 175.900 -0.185 0.000 0.992 144 Y CA -0.612 57.555 58.100 0.112 0.000 1.248 144 Y CB -0.434 38.179 38.460 0.256 0.000 1.124 144 Y HN 0.825 nan 8.280 nan 0.000 0.520 145 A N 8.113 130.821 122.820 -0.187 0.000 2.332 145 A HA 0.361 4.680 4.320 -0.002 0.000 0.258 145 A C -1.692 175.778 177.584 -0.191 0.000 1.087 145 A CA -1.308 50.724 52.037 -0.009 0.000 0.802 145 A CB 0.117 19.229 19.000 0.186 0.000 1.042 145 A HN 0.659 nan 8.150 nan 0.000 0.489 146 P HA 0.126 nan 4.420 nan 0.000 0.241 146 P C 0.537 177.988 177.300 0.250 0.000 1.191 146 P CA 1.353 64.401 63.100 -0.087 0.000 0.771 146 P CB 0.254 31.747 31.700 -0.346 0.000 0.929 147 G N -0.563 108.406 108.800 0.282 0.000 2.608 147 G HA2 0.400 4.358 3.960 -0.002 0.000 0.291 147 G HA3 0.400 4.358 3.960 -0.002 0.000 0.291 147 G C -1.120 173.844 174.900 0.106 0.000 1.425 147 G CA -0.327 44.911 45.100 0.230 0.000 0.787 147 G HN 0.039 nan 8.290 nan 0.000 0.484 148 S N 0.279 115.994 115.700 0.025 0.000 2.593 148 S HA 0.337 4.806 4.470 -0.002 0.000 0.269 148 S C 0.304 174.912 174.600 0.015 0.000 1.334 148 S CA -0.587 57.611 58.200 -0.002 0.000 1.015 148 S CB 0.709 63.885 63.200 -0.040 0.000 0.912 148 S HN 0.532 nan 8.310 nan 0.000 0.541 149 N N 1.201 119.912 118.700 0.018 0.000 2.453 149 N HA 0.336 5.075 4.740 -0.002 0.000 0.253 149 N C -0.007 175.468 175.510 -0.059 0.000 1.252 149 N CA 0.172 53.228 53.050 0.010 0.000 0.917 149 N CB 0.179 38.703 38.487 0.062 0.000 1.117 149 N HN 0.946 nan 8.380 nan 0.000 0.442 150 A N 0.618 123.370 122.820 -0.113 0.000 2.492 150 A HA 0.395 4.714 4.320 -0.002 0.000 0.254 150 A C 1.125 178.614 177.584 -0.159 0.000 1.091 150 A CA 0.087 52.026 52.037 -0.163 0.000 0.768 150 A CB -0.120 18.741 19.000 -0.231 0.000 1.028 150 A HN 0.754 nan 8.150 nan 0.000 0.498 151 A N 2.138 124.880 122.820 -0.130 0.000 2.072 151 A HA 0.464 4.782 4.320 -0.002 0.000 0.216 151 A C 1.423 178.943 177.584 -0.107 0.000 1.156 151 A CA 1.855 53.831 52.037 -0.102 0.000 0.701 151 A CB -0.247 18.705 19.000 -0.081 0.000 0.816 151 A HN 1.721 nan 8.150 nan 0.000 0.458 152 A N -1.544 121.186 122.820 -0.149 0.000 3.077 152 A HA 0.604 4.922 4.320 -0.002 0.000 0.179 152 A C -0.254 177.157 177.584 -0.289 0.000 0.929 152 A CA -0.042 51.902 52.037 -0.156 0.000 1.294 152 A CB 0.175 19.108 19.000 -0.112 0.000 1.984 152 A HN 0.102 nan 8.150 nan 0.000 0.732 153 Q N -0.440 119.199 119.800 -0.269 0.000 2.333 153 Q HA 0.548 4.887 4.340 -0.002 0.000 0.365 153 Q C -0.458 175.401 176.000 -0.236 0.000 0.882 153 Q CA 0.324 55.922 55.803 -0.342 0.000 1.124 153 Q CB 1.263 29.796 28.738 -0.342 0.000 1.345 153 Q HN 0.716 nan 8.270 nan 0.000 0.409 154 A N -0.069 122.620 122.820 -0.219 0.000 2.592 154 A HA 0.616 4.935 4.320 -0.002 0.000 0.290 154 A C 0.737 178.185 177.584 -0.226 0.000 0.998 154 A CA 0.147 52.065 52.037 -0.200 0.000 0.983 154 A CB 0.278 19.180 19.000 -0.164 0.000 1.240 154 A HN 0.506 nan 8.150 nan 0.000 0.535 155 G N -0.727 107.935 108.800 -0.230 0.000 2.645 155 G HA2 0.280 4.238 3.960 -0.002 0.000 0.239 155 G HA3 0.280 4.238 3.960 -0.002 0.000 0.239 155 G C 0.493 175.276 174.900 -0.195 0.000 1.331 155 G CA -0.225 44.744 45.100 -0.219 0.000 0.890 155 G HN 1.637 nan 8.290 nan 0.000 0.572 156 G N -0.730 107.953 108.800 -0.195 0.000 3.175 156 G HA2 0.788 4.746 3.960 -0.002 0.000 0.255 156 G HA3 0.788 4.746 3.960 -0.002 0.000 0.255 156 G C -0.032 174.729 174.900 -0.232 0.000 1.352 156 G CA 0.539 45.537 45.100 -0.170 0.000 1.037 156 G HN 1.600 nan 8.290 nan 0.000 0.556 157 N N -2.470 116.118 118.700 -0.187 0.000 2.776 157 N HA 0.448 5.186 4.740 -0.002 0.000 0.319 157 N C 0.349 175.733 175.510 -0.210 0.000 1.316 157 N CA 0.172 53.103 53.050 -0.199 0.000 0.890 157 N CB 0.766 39.182 38.487 -0.120 0.000 1.165 157 N HN 0.451 nan 8.380 nan 0.000 0.596 158 T N -4.814 109.666 114.554 -0.123 0.000 3.228 158 T HA 0.270 4.618 4.350 -0.002 0.000 0.278 158 T C -0.390 174.357 174.700 0.079 0.000 1.014 158 T CA -0.476 61.639 62.100 0.026 0.000 0.904 158 T CB -1.154 67.738 68.868 0.039 0.000 1.110 158 T HN 0.412 nan 8.240 nan 0.000 0.541 159 T N 3.413 117.980 114.554 0.022 0.000 2.727 159 T HA 0.624 4.973 4.350 -0.002 0.000 0.298 159 T C 0.616 175.299 174.700 -0.028 0.000 0.942 159 T CA -0.455 61.650 62.100 0.007 0.000 0.997 159 T CB 0.508 69.368 68.868 -0.014 0.000 0.917 159 T HN 0.611 nan 8.240 nan 0.000 0.487 160 A N 4.888 127.677 122.820 -0.051 0.000 2.511 160 A HA 0.479 4.797 4.320 -0.002 0.000 0.242 160 A C 0.405 177.728 177.584 -0.436 0.000 1.069 160 A CA -0.094 51.788 52.037 -0.259 0.000 0.763 160 A CB 0.080 18.969 19.000 -0.186 0.000 1.001 160 A HN 0.882 nan 8.150 nan 0.000 0.498 161 Q N 1.394 120.762 119.800 -0.720 0.000 2.702 161 Q HA 0.509 4.847 4.340 -0.002 0.000 0.289 161 Q C -1.448 174.351 176.000 -0.335 0.000 0.923 161 Q CA -0.950 54.583 55.803 -0.449 0.000 0.787 161 Q CB 0.622 29.271 28.738 -0.147 0.000 1.476 161 Q HN 0.520 nan 8.270 nan 0.000 0.402 162 I N 2.333 122.891 120.570 -0.021 0.000 2.618 162 I HA 0.021 4.189 4.170 -0.002 0.000 0.284 162 I C 0.196 176.341 176.117 0.047 0.000 1.146 162 I CA -0.088 61.258 61.300 0.077 0.000 1.425 162 I CB 0.224 38.153 38.000 -0.118 0.000 1.383 162 I HN 0.536 nan 8.210 nan 0.000 0.562 163 N N 6.317 125.116 118.700 0.166 0.000 2.406 163 N HA -0.008 4.730 4.740 -0.002 0.000 0.251 163 N C 1.063 176.650 175.510 0.128 0.000 1.069 163 N CA -0.255 52.894 53.050 0.165 0.000 0.947 163 N CB 0.788 39.446 38.487 0.286 0.000 1.111 163 N HN 0.660 nan 8.380 nan 0.000 0.497 164 E N 3.192 123.358 120.200 -0.056 0.000 2.160 164 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 164 E C 0.299 176.852 176.600 -0.078 0.000 0.991 164 E CA 1.442 57.745 56.400 -0.161 0.000 0.810 164 E CB -0.396 29.075 29.700 -0.381 0.000 0.742 164 E HN 0.631 nan 8.360 nan 0.000 0.466 165 Y N 1.651 122.063 120.300 0.186 0.000 2.561 165 Y HA 0.028 4.576 4.550 -0.003 0.000 0.291 165 Y C 2.506 178.546 175.900 0.232 0.000 1.141 165 Y CA 0.810 59.008 58.100 0.163 0.000 1.303 165 Y CB 0.065 38.626 38.460 0.167 0.000 1.015 165 Y HN 0.225 nan 8.280 nan 0.000 0.547 166 S N -0.849 115.136 115.700 0.476 0.000 2.593 166 S HA 0.086 4.555 4.470 -0.002 0.000 0.217 166 S C 0.464 175.530 174.600 0.776 0.000 0.966 166 S CA -0.219 58.362 58.200 0.635 0.000 0.914 166 S CB -0.698 62.848 63.200 0.576 0.000 0.776 166 S HN 0.244 nan 8.310 nan 0.000 0.523 167 L N 3.990 125.595 121.223 0.635 0.000 2.462 167 L HA 0.289 4.627 4.340 -0.002 0.000 0.272 167 L C 0.224 177.613 176.870 0.865 0.000 1.166 167 L CA -0.311 54.904 54.840 0.625 0.000 0.880 167 L CB 0.210 42.529 42.059 0.432 0.000 1.142 167 L HN 0.558 nan 8.230 nan 0.000 0.473 168 W N 3.525 125.211 121.300 0.645 0.000 2.950 168 W HA 0.636 5.294 4.660 -0.003 0.000 0.340 168 W C -1.312 175.531 176.519 0.540 0.000 1.139 168 W CA -1.187 56.522 57.345 0.606 0.000 1.188 168 W CB 1.230 30.845 29.460 0.259 0.000 1.426 168 W HN 0.558 nan 8.180 nan 0.000 0.531 169 D N 0.249 120.989 120.400 0.567 0.000 2.566 169 D HA 0.384 5.022 4.640 -0.002 0.000 0.254 169 D C 1.237 177.795 176.300 0.429 0.000 1.090 169 D CA -0.821 53.323 54.000 0.241 0.000 1.034 169 D CB 1.363 42.234 40.800 0.119 0.000 1.434 169 D HN 0.386 nan 8.370 nan 0.000 0.509 170 I N -2.923 117.720 120.570 0.121 0.000 2.700 170 I HA -0.042 4.127 4.170 -0.002 0.000 0.261 170 I C 0.964 177.199 176.117 0.197 0.000 1.219 170 I CA 0.767 62.158 61.300 0.151 0.000 1.463 170 I CB -0.354 37.575 38.000 -0.119 0.000 1.092 170 I HN 0.173 nan 8.210 nan 0.000 0.452 171 K N 0.349 120.930 120.400 0.301 0.000 2.455 171 K HA 0.291 4.610 4.320 -0.002 0.000 0.206 171 K C -0.801 176.031 176.600 0.387 0.000 1.027 171 K CA -0.132 56.344 56.287 0.315 0.000 1.113 171 K CB 0.627 33.344 32.500 0.362 0.000 0.850 171 K HN 0.248 nan 8.250 nan 0.000 0.503 172 F N 1.966 122.081 119.950 0.275 0.000 3.483 172 F HA 0.229 4.754 4.527 -0.003 0.000 0.402 172 F C -1.380 174.749 175.800 0.548 0.000 1.202 172 F CA -0.593 57.635 58.000 0.381 0.000 1.337 172 F CB 0.708 39.935 39.000 0.378 0.000 2.157 172 F HN -0.083 nan 8.300 nan 0.000 0.723 173 R N 3.002 123.670 120.500 0.280 0.000 2.741 173 R HA 0.596 4.935 4.340 -0.002 0.000 0.276 173 R C -3.340 172.608 176.300 -0.587 0.000 1.028 173 R CA -2.267 53.776 56.100 -0.094 0.000 0.865 173 R CB 0.686 30.986 30.300 0.000 0.000 1.268 173 R HN 0.058 nan 8.270 nan 0.000 0.475 174 P HA -0.033 nan 4.420 nan 0.000 0.264 174 P C 0.077 177.141 177.300 -0.393 0.000 1.183 174 P CA 0.538 63.044 63.100 -0.990 0.000 0.763 174 P CB 0.800 31.976 31.700 -0.875 0.000 0.807 175 A N 3.762 126.484 122.820 -0.163 0.000 2.015 175 A HA 0.092 4.411 4.320 -0.002 0.000 0.219 175 A C 1.193 178.725 177.584 -0.087 0.000 1.163 175 A CA 1.186 53.176 52.037 -0.078 0.000 0.646 175 A CB -1.042 17.960 19.000 0.004 0.000 0.806 175 A HN 0.643 nan 8.150 nan 0.000 0.448 176 A N -0.211 122.550 122.820 -0.098 0.000 2.520 176 A HA 0.349 4.667 4.320 -0.002 0.000 0.235 176 A C 1.354 178.866 177.584 -0.121 0.000 1.065 176 A CA -0.033 51.961 52.037 -0.071 0.000 0.764 176 A CB 0.049 19.022 19.000 -0.044 0.000 1.002 176 A HN 0.568 nan 8.150 nan 0.000 0.502 177 L N 0.720 121.900 121.223 -0.072 0.000 2.013 177 L HA -0.089 4.249 4.340 -0.002 0.000 0.212 177 L C 0.565 177.349 176.870 -0.143 0.000 1.073 177 L CA 2.174 56.962 54.840 -0.087 0.000 0.753 177 L CB -0.974 41.058 42.059 -0.044 0.000 0.890 177 L HN 0.781 nan 8.230 nan 0.000 0.432 178 D N 0.136 120.457 120.400 -0.132 0.000 2.359 178 D HA 0.200 4.839 4.640 -0.002 0.000 0.230 178 D C -1.740 174.373 176.300 -0.310 0.000 1.118 178 D CA -2.024 51.860 54.000 -0.194 0.000 0.844 178 D CB 1.639 42.380 40.800 -0.099 0.000 1.059 178 D HN 0.174 nan 8.370 nan 0.000 0.493 179 P HA 0.048 nan 4.420 nan 0.000 0.245 179 P C 0.168 177.168 177.300 -0.501 0.000 1.206 179 P CA -0.008 62.641 63.100 -0.751 0.000 0.781 179 P CB 0.514 31.283 31.700 -1.553 0.000 0.994 180 R N 0.266 120.577 120.500 -0.315 0.000 2.590 180 R HA 0.349 4.688 4.340 -0.002 0.000 0.274 180 R C 1.196 177.482 176.300 -0.023 0.000 1.061 180 R CA 0.838 56.870 56.100 -0.114 0.000 1.081 180 R CB -0.449 29.726 30.300 -0.208 0.000 0.984 180 R HN 0.143 nan 8.270 nan 0.000 0.448 181 G N 1.971 110.827 108.800 0.094 0.000 2.147 181 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.244 181 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.244 181 G C 0.008 174.914 174.900 0.010 0.000 1.005 181 G CA 0.101 45.220 45.100 0.033 0.000 0.713 181 G HN 0.444 nan 8.290 nan 0.000 0.515 182 M N -0.405 119.257 119.600 0.104 0.000 2.664 182 M HA 0.682 5.161 4.480 -0.002 0.000 0.314 182 M C -0.046 176.514 176.300 0.433 0.000 1.200 182 M CA -0.632 54.797 55.300 0.213 0.000 0.916 182 M CB 2.489 35.203 32.600 0.189 0.000 1.717 182 M HN 0.152 nan 8.290 nan 0.000 0.470 183 T N 1.369 116.175 114.554 0.420 0.000 2.909 183 T HA 0.556 4.905 4.350 -0.002 0.000 0.299 183 T C -1.810 172.791 174.700 -0.165 0.000 1.073 183 T CA -0.667 61.606 62.100 0.289 0.000 0.999 183 T CB 1.404 70.392 68.868 0.200 0.000 1.098 183 T HN 0.518 nan 8.240 nan 0.000 0.477 184 L N 5.811 126.611 121.223 -0.706 0.000 2.278 184 L HA 0.591 4.929 4.340 -0.002 0.000 0.287 184 L C -0.677 175.532 176.870 -1.102 0.000 1.072 184 L CA -0.075 53.945 54.840 -1.366 0.000 0.819 184 L CB 0.670 41.796 42.059 -1.555 0.000 1.176 184 L HN 0.464 nan 8.230 nan 0.000 0.435 185 V N 7.117 126.182 119.914 -1.414 0.000 2.368 185 V HA 0.445 4.563 4.120 -0.002 0.000 0.266 185 V C 1.154 176.145 176.094 -1.839 0.000 1.045 185 V CA 0.060 61.184 62.300 -1.960 0.000 0.899 185 V CB 0.305 31.007 31.823 -1.868 0.000 1.006 185 V HN 1.091 nan 8.190 nan 0.000 0.470 186 A N 4.446 125.857 122.820 -2.349 0.000 2.798 186 A HA -0.118 4.201 4.320 -0.002 0.000 0.282 186 A C 1.844 179.036 177.584 -0.653 0.000 1.464 186 A CA 1.390 52.697 52.037 -1.216 0.000 0.844 186 A CB -1.681 16.882 19.000 -0.728 0.000 1.006 186 A HN 2.508 nan 8.150 nan 0.000 0.577 187 G N -3.443 104.944 108.800 -0.689 0.000 2.168 187 G HA2 0.034 3.992 3.960 -0.002 0.000 0.263 187 G HA3 0.034 3.992 3.960 -0.002 0.000 0.263 187 G C 1.200 175.843 174.900 -0.427 0.000 0.977 187 G CA 1.500 46.328 45.100 -0.454 0.000 0.659 187 G HN 2.355 nan 8.290 nan 0.000 0.533 188 A N -0.893 121.629 122.820 -0.497 0.000 1.963 188 A HA 0.771 5.090 4.320 -0.002 0.000 0.207 188 A C 0.624 178.192 177.584 -0.027 0.000 1.243 188 A CA 1.700 53.626 52.037 -0.186 0.000 0.728 188 A CB 0.281 19.242 19.000 -0.065 0.000 0.895 188 A HN 1.693 nan 8.150 nan 0.000 0.467 189 F N -5.398 114.350 119.950 -0.337 0.000 2.773 189 F HA 0.680 5.206 4.527 -0.003 0.000 0.314 189 F C -1.958 173.653 175.800 -0.316 0.000 1.160 189 F CA -2.130 55.770 58.000 -0.167 0.000 0.920 189 F CB 0.268 39.237 39.000 -0.052 0.000 1.323 189 F HN -0.012 nan 8.300 nan 0.000 0.457 190 W N 1.710 123.028 121.300 0.031 0.000 2.496 190 W HA 0.814 5.473 4.660 -0.002 0.000 0.327 190 W C -0.403 176.177 176.519 0.101 0.000 1.086 190 W CA -0.652 56.656 57.345 -0.061 0.000 1.222 190 W CB 1.876 31.333 29.460 -0.005 0.000 1.304 190 W HN 0.802 nan 8.180 nan 0.000 0.547 191 A N 2.150 125.090 122.820 0.200 0.000 2.374 191 A HA 0.536 4.855 4.320 -0.002 0.000 0.317 191 A C -0.987 176.692 177.584 0.158 0.000 1.094 191 A CA -0.786 51.375 52.037 0.206 0.000 0.765 191 A CB 0.821 19.903 19.000 0.136 0.000 1.268 191 A HN 0.515 nan 8.150 nan 0.000 0.438 192 D N 1.532 122.012 120.400 0.134 0.000 2.417 192 D HA 0.150 4.789 4.640 -0.002 0.000 0.250 192 D C 1.285 177.589 176.300 0.007 0.000 1.166 192 D CA 0.221 54.268 54.000 0.078 0.000 0.881 192 D CB 0.771 41.623 40.800 0.087 0.000 1.164 192 D HN 0.428 nan 8.370 nan 0.000 0.467 193 I N 1.859 122.360 120.570 -0.116 0.000 2.286 193 I HA -0.239 3.929 4.170 -0.002 0.000 0.248 193 I C 0.322 176.137 176.117 -0.504 0.000 1.115 193 I CA 1.217 62.290 61.300 -0.378 0.000 1.392 193 I CB -0.023 37.562 38.000 -0.692 0.000 1.065 193 I HN 0.328 nan 8.210 nan 0.000 0.418 194 Y N -0.287 120.036 120.300 0.038 0.000 2.509 194 Y HA 0.507 5.056 4.550 -0.001 0.000 0.341 194 Y C 0.074 176.009 175.900 0.060 0.000 1.038 194 Y CA -1.214 56.919 58.100 0.054 0.000 1.089 194 Y CB 0.805 39.291 38.460 0.044 0.000 1.241 194 Y HN -0.210 nan 8.280 nan 0.000 0.468 195 L N 2.642 124.004 121.223 0.231 0.000 2.483 195 L HA 0.037 4.376 4.340 -0.002 0.000 0.275 195 L C 0.030 176.990 176.870 0.150 0.000 1.220 195 L CA -0.367 54.569 54.840 0.160 0.000 0.833 195 L CB 0.178 42.316 42.059 0.132 0.000 1.102 195 L HN 0.484 nan 8.230 nan 0.000 0.490 196 L N 1.996 123.300 121.223 0.135 0.000 2.540 196 L HA 0.233 4.572 4.340 -0.002 0.000 0.276 196 L C 0.537 177.497 176.870 0.150 0.000 1.212 196 L CA 0.679 55.599 54.840 0.133 0.000 0.893 196 L CB 0.418 42.583 42.059 0.177 0.000 1.138 196 L HN 0.565 nan 8.230 nan 0.000 0.491 197 G N 3.587 112.461 108.800 0.123 0.000 2.437 197 G HA2 0.446 4.405 3.960 -0.002 0.000 0.319 197 G HA3 0.446 4.405 3.960 -0.002 0.000 0.319 197 G C 0.712 175.714 174.900 0.170 0.000 1.158 197 G CA -0.321 44.847 45.100 0.114 0.000 0.899 197 G HN 0.617 nan 8.290 nan 0.000 0.502 198 V N 1.084 121.077 119.914 0.132 0.000 2.287 198 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 198 V C 1.549 177.709 176.094 0.109 0.000 1.053 198 V CA 1.438 63.819 62.300 0.136 0.000 1.027 198 V CB -0.286 31.579 31.823 0.071 0.000 0.646 198 V HN 0.618 nan 8.190 nan 0.000 0.447 199 N N 0.220 118.939 118.700 0.032 0.000 2.597 199 N HA 0.039 4.777 4.740 -0.002 0.000 0.269 199 N C 1.172 176.633 175.510 -0.082 0.000 1.204 199 N CA 0.204 53.217 53.050 -0.063 0.000 0.947 199 N CB -0.208 38.247 38.487 -0.052 0.000 1.258 199 N HN 0.829 nan 8.380 nan 0.000 0.508 200 H N -1.385 117.677 119.070 -0.013 0.000 2.489 200 H HA 0.034 4.589 4.556 -0.001 0.000 0.293 200 H C 1.742 177.099 175.328 0.049 0.000 1.066 200 H CA 0.742 56.776 56.048 -0.024 0.000 1.305 200 H CB -0.175 29.564 29.762 -0.039 0.000 1.386 200 H HN 0.158 nan 8.280 nan 0.000 0.551 201 L N 0.674 121.606 121.223 -0.486 0.000 2.083 201 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 201 L C 2.463 179.302 176.870 -0.052 0.000 1.083 201 L CA 1.788 56.484 54.840 -0.239 0.000 0.752 201 L CB -0.474 41.389 42.059 -0.326 0.000 0.899 201 L HN 0.650 nan 8.230 nan 0.000 0.433 202 T N -5.937 108.572 114.554 -0.075 0.000 3.039 202 T HA 0.013 4.362 4.350 -0.002 0.000 0.250 202 T C 1.321 176.008 174.700 -0.022 0.000 1.052 202 T CA 0.293 62.371 62.100 -0.037 0.000 1.125 202 T CB -0.008 68.830 68.868 -0.050 0.000 0.908 202 T HN 0.073 nan 8.240 nan 0.000 0.473 203 D N 1.451 121.837 120.400 -0.023 0.000 2.354 203 D HA 0.337 4.975 4.640 -0.002 0.000 0.209 203 D C 1.377 177.664 176.300 -0.022 0.000 1.015 203 D CA 1.005 54.990 54.000 -0.024 0.000 0.867 203 D CB 0.118 40.903 40.800 -0.025 0.000 0.933 203 D HN 0.692 nan 8.370 nan 0.000 0.520 204 G N 0.434 109.235 108.800 0.002 0.000 2.828 204 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.463 204 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.463 204 G C 1.012 175.823 174.900 -0.148 0.000 1.394 204 G CA 0.272 45.332 45.100 -0.067 0.000 0.862 204 G HN 0.165 nan 8.290 nan 0.000 0.540 205 T N -3.040 111.328 114.554 -0.309 0.000 3.055 205 T HA 0.401 4.750 4.350 -0.002 0.000 0.265 205 T C 1.277 175.964 174.700 -0.021 0.000 1.111 205 T CA 1.746 63.721 62.100 -0.208 0.000 1.118 205 T CB 0.174 68.884 68.868 -0.264 0.000 0.909 205 T HN 1.769 nan 8.240 nan 0.000 0.501 206 S N 0.457 116.167 115.700 0.018 0.000 2.664 206 S HA 0.642 5.111 4.470 -0.002 0.000 0.262 206 S C -1.086 173.627 174.600 0.188 0.000 1.229 206 S CA -0.812 57.480 58.200 0.153 0.000 1.151 206 S CB 0.598 63.879 63.200 0.134 0.000 1.054 206 S HN 0.412 nan 8.310 nan 0.000 0.483 207 K N 2.954 123.409 120.400 0.092 0.000 2.498 207 K HA 0.430 4.748 4.320 -0.002 0.000 0.254 207 K C -1.666 174.609 176.600 -0.542 0.000 0.933 207 K CA -0.748 55.475 56.287 -0.107 0.000 0.806 207 K CB 1.120 33.581 32.500 -0.065 0.000 1.301 207 K HN 0.537 nan 8.250 nan 0.000 0.432 208 Y N 3.753 123.561 120.300 -0.820 0.000 2.346 208 Y HA 0.233 4.781 4.550 -0.002 0.000 0.330 208 Y C 0.500 176.144 175.900 -0.427 0.000 1.178 208 Y CA 0.460 57.998 58.100 -0.937 0.000 1.331 208 Y CB 0.667 38.813 38.460 -0.524 0.000 1.253 208 Y HN 0.913 nan 8.280 nan 0.000 0.529 209 N N 2.071 120.123 118.700 -1.081 0.000 2.738 209 N HA -0.177 4.561 4.740 -0.002 0.000 0.249 209 N C -1.645 173.619 175.510 -0.409 0.000 1.047 209 N CA 1.064 53.609 53.050 -0.842 0.000 0.707 209 N CB -1.271 36.612 38.487 -1.007 0.000 0.937 209 N HN 0.691 nan 8.380 nan 0.000 0.545 210 V N -3.676 116.056 119.914 -0.302 0.000 3.046 210 V HA 0.752 4.870 4.120 -0.002 0.000 0.316 210 V C 0.761 176.788 176.094 -0.113 0.000 1.104 210 V CA -0.614 61.584 62.300 -0.169 0.000 1.006 210 V CB 1.864 33.614 31.823 -0.121 0.000 1.058 210 V HN 0.114 nan 8.190 nan 0.000 0.440 211 T N 3.881 118.395 114.554 -0.067 0.000 2.817 211 T HA 0.407 4.755 4.350 -0.002 0.000 0.295 211 T C 0.217 174.923 174.700 0.010 0.000 0.958 211 T CA 0.426 62.507 62.100 -0.031 0.000 1.157 211 T CB -0.327 68.530 68.868 -0.018 0.000 0.898 211 T HN 0.546 nan 8.240 nan 0.000 0.536 212 I N 2.802 123.387 120.570 0.025 0.000 2.588 212 I HA 0.283 4.451 4.170 -0.002 0.000 0.283 212 I C 0.921 177.112 176.117 0.124 0.000 1.119 212 I CA -0.405 60.940 61.300 0.076 0.000 1.419 212 I CB 0.580 38.623 38.000 0.072 0.000 1.394 212 I HN 0.612 nan 8.210 nan 0.000 0.562 213 A N 5.361 128.296 122.820 0.192 0.000 2.328 213 A HA 0.530 4.849 4.320 -0.002 0.000 0.284 213 A C -0.610 177.213 177.584 0.398 0.000 1.160 213 A CA -0.316 51.890 52.037 0.281 0.000 0.818 213 A CB 0.181 19.371 19.000 0.317 0.000 1.087 213 A HN 0.823 nan 8.150 nan 0.000 0.504 214 D N 0.440 121.069 120.400 0.382 0.000 3.009 214 D HA 0.459 5.098 4.640 -0.002 0.000 0.318 214 D C 1.034 177.562 176.300 0.380 0.000 1.273 214 D CA 0.103 54.327 54.000 0.374 0.000 1.001 214 D CB 0.023 40.944 40.800 0.202 0.000 1.411 214 D HN 0.319 nan 8.370 nan 0.000 0.577 215 G N -0.911 108.056 108.800 0.277 0.000 2.470 215 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.220 215 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.220 215 G C 1.041 176.052 174.900 0.184 0.000 1.121 215 G CA 1.076 46.325 45.100 0.250 0.000 0.766 215 G HN 0.322 nan 8.290 nan 0.000 0.553 216 S N 0.027 115.822 115.700 0.157 0.000 2.460 216 S HA 0.367 4.836 4.470 -0.002 0.000 0.226 216 S C 1.431 176.097 174.600 0.110 0.000 1.057 216 S CA 0.375 58.646 58.200 0.118 0.000 0.948 216 S CB 0.346 63.605 63.200 0.099 0.000 0.822 216 S HN 0.451 nan 8.310 nan 0.000 0.512 217 A N 3.157 126.051 122.820 0.124 0.000 3.000 217 A HA 0.571 4.890 4.320 -0.002 0.000 0.315 217 A C 0.484 178.148 177.584 0.134 0.000 1.434 217 A CA -0.694 51.407 52.037 0.107 0.000 1.108 217 A CB -0.355 18.698 19.000 0.089 0.000 1.171 217 A HN 0.353 nan 8.150 nan 0.000 0.524 218 S N 2.313 118.085 115.700 0.120 0.000 2.573 218 S HA 0.423 4.892 4.470 -0.002 0.000 0.277 218 S C -2.294 172.363 174.600 0.096 0.000 1.346 218 S CA -0.918 57.346 58.200 0.108 0.000 1.034 218 S CB 0.117 63.391 63.200 0.124 0.000 0.879 218 S HN 0.480 nan 8.310 nan 0.000 0.528 219 P HA 0.194 nan 4.420 nan 0.000 0.272 219 P C -0.504 176.900 177.300 0.174 0.000 1.230 219 P CA -0.526 62.666 63.100 0.153 0.000 0.788 219 P CB 0.385 32.101 31.700 0.026 0.000 0.949 220 K N 1.358 121.842 120.400 0.140 0.000 2.436 220 K HA 0.026 4.344 4.320 -0.002 0.000 0.275 220 K C 0.570 177.087 176.600 -0.138 0.000 0.999 220 K CA 0.082 56.327 56.287 -0.071 0.000 0.980 220 K CB 0.233 32.606 32.500 -0.212 0.000 0.919 220 K HN 0.437 nan 8.250 nan 0.000 0.484 221 K N 1.573 121.675 120.400 -0.496 0.000 2.451 221 K HA -0.043 4.276 4.320 -0.002 0.000 0.280 221 K C 0.133 176.622 176.600 -0.186 0.000 1.020 221 K CA 0.185 56.007 56.287 -0.775 0.000 1.008 221 K CB 0.475 32.594 32.500 -0.634 0.000 0.917 221 K HN 0.566 nan 8.250 nan 0.000 0.478 222 S N 2.714 118.465 115.700 0.085 0.000 2.546 222 S HA -0.039 4.430 4.470 -0.002 0.000 0.290 222 S C 1.191 175.934 174.600 0.239 0.000 1.290 222 S CA 0.107 58.483 58.200 0.292 0.000 1.069 222 S CB 0.605 64.150 63.200 0.575 0.000 0.846 222 S HN 0.732 nan 8.310 nan 0.000 0.495 223 T N 2.538 117.224 114.554 0.220 0.000 3.085 223 T HA 0.104 4.453 4.350 -0.002 0.000 0.263 223 T C 1.192 175.903 174.700 0.020 0.000 1.127 223 T CA 0.536 62.693 62.100 0.094 0.000 1.103 223 T CB -0.176 68.731 68.868 0.065 0.000 0.921 223 T HN 0.724 nan 8.240 nan 0.000 0.510 224 K N 0.095 120.501 120.400 0.011 0.000 2.400 224 K HA 0.208 4.526 4.320 -0.002 0.000 0.194 224 K C -0.253 175.994 176.600 -0.590 0.000 1.033 224 K CA 0.425 56.512 56.287 -0.334 0.000 1.021 224 K CB 0.140 32.329 32.500 -0.518 0.000 0.808 224 K HN 0.420 nan 8.250 nan 0.000 0.505 225 F N 0.002 119.984 119.950 0.053 0.000 2.761 225 F HA 0.278 4.803 4.527 -0.003 0.000 0.367 225 F C 0.888 176.709 175.800 0.034 0.000 1.386 225 F CA -0.507 57.523 58.000 0.050 0.000 1.177 225 F CB 1.374 40.426 39.000 0.087 0.000 1.092 225 F HN 0.084 nan 8.300 nan 0.000 0.517 226 G N -0.201 108.654 108.800 0.092 0.000 2.194 226 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.236 226 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.236 226 G C 0.706 175.616 174.900 0.016 0.000 0.987 226 G CA -0.340 44.789 45.100 0.048 0.000 0.635 226 G HN 0.829 nan 8.290 nan 0.000 0.520 227 G N 0.407 109.217 108.800 0.016 0.000 2.527 227 G HA2 0.472 4.431 3.960 -0.002 0.000 0.248 227 G HA3 0.472 4.431 3.960 -0.002 0.000 0.248 227 G C 0.599 175.476 174.900 -0.038 0.000 1.231 227 G CA 0.674 45.749 45.100 -0.042 0.000 0.838 227 G HN 0.567 nan 8.290 nan 0.000 0.570 228 D N -1.086 119.281 120.400 -0.056 0.000 2.398 228 D HA 0.217 4.856 4.640 -0.002 0.000 0.210 228 D C 1.543 177.812 176.300 -0.052 0.000 1.094 228 D CA 0.571 54.543 54.000 -0.046 0.000 0.839 228 D CB 0.161 40.935 40.800 -0.042 0.000 0.963 228 D HN 0.993 nan 8.370 nan 0.000 0.506 229 G N -0.445 108.313 108.800 -0.070 0.000 2.234 229 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.235 229 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.235 229 G C 1.270 176.114 174.900 -0.092 0.000 0.997 229 G CA 0.416 45.467 45.100 -0.081 0.000 0.623 229 G HN 0.369 nan 8.290 nan 0.000 0.514 230 S N -0.014 115.637 115.700 -0.082 0.000 2.641 230 S HA 0.619 5.087 4.470 -0.002 0.000 0.239 230 S C 1.360 175.910 174.600 -0.084 0.000 1.081 230 S CA 0.963 59.118 58.200 -0.075 0.000 0.904 230 S CB 0.313 63.480 63.200 -0.054 0.000 0.803 230 S HN 1.609 nan 8.310 nan 0.000 0.510 231 A N 1.858 124.622 122.820 -0.093 0.000 2.462 231 A HA 0.679 4.997 4.320 -0.002 0.000 0.243 231 A C 0.317 177.806 177.584 -0.158 0.000 1.076 231 A CA 0.042 52.016 52.037 -0.104 0.000 0.773 231 A CB -0.053 18.887 19.000 -0.101 0.000 1.010 231 A HN 0.503 nan 8.150 nan 0.000 0.493 232 A N 1.582 124.323 122.820 -0.131 0.000 2.288 232 A HA 0.691 5.010 4.320 -0.002 0.000 0.328 232 A C -0.605 176.880 177.584 -0.166 0.000 1.123 232 A CA -0.594 51.350 52.037 -0.154 0.000 0.861 232 A CB 0.196 19.172 19.000 -0.039 0.000 1.272 232 A HN 0.716 nan 8.150 nan 0.000 0.490 233 Y N 0.621 120.906 120.300 -0.024 0.000 2.457 233 Y HA 0.105 4.655 4.550 -0.001 0.000 0.341 233 Y C 2.170 178.066 175.900 -0.008 0.000 1.240 233 Y CA 1.003 59.086 58.100 -0.029 0.000 1.437 233 Y CB 0.599 39.015 38.460 -0.075 0.000 1.328 233 Y HN 0.803 nan 8.280 nan 0.000 0.588 234 S N -0.577 115.229 115.700 0.178 0.000 2.399 234 S HA -0.096 4.372 4.470 -0.002 0.000 0.231 234 S C 0.057 174.726 174.600 0.116 0.000 1.022 234 S CA 1.395 59.662 58.200 0.112 0.000 0.983 234 S CB -0.472 62.783 63.200 0.091 0.000 0.803 234 S HN 0.809 nan 8.310 nan 0.000 0.480 235 D N -1.555 118.927 120.400 0.136 0.000 2.752 235 D HA 0.502 5.141 4.640 -0.002 0.000 0.313 235 D C 0.023 176.396 176.300 0.122 0.000 1.225 235 D CA -0.348 53.732 54.000 0.132 0.000 0.976 235 D CB 0.510 41.389 40.800 0.131 0.000 1.443 235 D HN 0.049 nan 8.370 nan 0.000 0.515 236 G N -0.818 108.104 108.800 0.203 0.000 4.125 236 G HA2 0.540 4.498 3.960 -0.002 0.000 0.301 236 G HA3 0.540 4.498 3.960 -0.002 0.000 0.301 236 G C 0.333 175.539 174.900 0.510 0.000 1.273 236 G CA -0.049 45.261 45.100 0.349 0.000 1.095 236 G HN 0.668 nan 8.290 nan 0.000 0.582 237 A N -0.248 122.712 122.820 0.233 0.000 2.466 237 A HA 0.258 4.577 4.320 -0.002 0.000 0.238 237 A C 1.088 178.593 177.584 -0.133 0.000 1.074 237 A CA -0.158 51.966 52.037 0.144 0.000 0.774 237 A CB 0.336 19.416 19.000 0.134 0.000 1.015 237 A HN 0.640 nan 8.150 nan 0.000 0.498 238 W N 1.504 122.159 121.300 -1.075 0.000 2.290 238 W HA -0.335 4.324 4.660 -0.002 0.000 0.318 238 W C 1.365 177.421 176.519 -0.771 0.000 1.248 238 W CA 2.578 58.911 57.345 -1.687 0.000 1.263 238 W CB -0.522 27.790 29.460 -1.914 0.000 1.147 238 W HN 0.804 nan 8.180 nan 0.000 0.494 239 Y N 0.816 121.004 120.300 -0.187 0.000 2.151 239 Y HA -0.344 4.204 4.550 -0.003 0.000 0.284 239 Y C 2.503 178.076 175.900 -0.545 0.000 1.166 239 Y CA 2.145 60.089 58.100 -0.261 0.000 1.163 239 Y CB -1.457 36.957 38.460 -0.078 0.000 0.974 239 Y HN 0.046 nan 8.280 nan 0.000 0.511 240 N N -0.710 117.721 118.700 -0.450 0.000 2.171 240 N HA -0.133 4.605 4.740 -0.002 0.000 0.184 240 N C 1.756 176.779 175.510 -0.812 0.000 1.021 240 N CA 1.255 53.746 53.050 -0.930 0.000 0.854 240 N CB -0.866 36.841 38.487 -1.300 0.000 0.994 240 N HN 0.272 nan 8.380 nan 0.000 0.426 241 F N 1.603 121.221 119.950 -0.554 0.000 2.146 241 F HA -0.018 4.507 4.527 -0.002 0.000 0.298 241 F C 2.433 177.939 175.800 -0.490 0.000 1.096 241 F CA 0.938 58.692 58.000 -0.409 0.000 1.275 241 F CB -0.601 38.258 39.000 -0.235 0.000 1.008 241 F HN 0.013 nan 8.300 nan 0.000 0.480 242 A N -0.341 122.102 122.820 -0.628 0.000 1.902 242 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 242 A C 2.161 179.502 177.584 -0.406 0.000 1.181 242 A CA 1.894 53.526 52.037 -0.674 0.000 0.623 242 A CB -0.890 17.334 19.000 -1.294 0.000 0.818 242 A HN 0.448 nan 8.150 nan 0.000 0.443 243 E N -0.272 119.666 120.200 -0.436 0.000 2.077 243 E HA -0.133 4.215 4.350 -0.002 0.000 0.193 243 E C 1.831 178.340 176.600 -0.152 0.000 0.989 243 E CA 1.395 57.556 56.400 -0.398 0.000 0.800 243 E CB -0.117 29.301 29.700 -0.471 0.000 0.746 243 E HN 0.321 nan 8.360 nan 0.000 0.452 244 V N 1.000 120.838 119.914 -0.127 0.000 2.358 244 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 244 V C 2.424 178.588 176.094 0.117 0.000 1.047 244 V CA 1.441 63.725 62.300 -0.026 0.000 1.035 244 V CB -0.361 31.297 31.823 -0.274 0.000 0.658 244 V HN 0.409 nan 8.190 nan 0.000 0.452 245 M N -0.356 119.266 119.600 0.038 0.000 2.117 245 M HA -0.136 4.343 4.480 -0.002 0.000 0.262 245 M C 2.299 178.689 176.300 0.149 0.000 1.065 245 M CA 1.914 57.274 55.300 0.100 0.000 1.114 245 M CB -1.823 30.793 32.600 0.028 0.000 1.361 245 M HN 0.371 nan 8.290 nan 0.000 0.408 246 T N -0.488 114.122 114.554 0.093 0.000 2.720 246 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 246 T C 1.787 176.621 174.700 0.222 0.000 1.037 246 T CA 1.631 63.811 62.100 0.134 0.000 1.144 246 T CB -0.571 68.349 68.868 0.087 0.000 0.864 246 T HN 0.398 nan 8.240 nan 0.000 0.444 247 H N 1.307 120.475 119.070 0.163 0.000 2.357 247 H HA -0.142 4.412 4.556 -0.003 0.000 0.296 247 H C 1.474 176.741 175.328 -0.101 0.000 1.108 247 H CA 1.950 58.038 56.048 0.066 0.000 1.273 247 H CB -0.387 29.386 29.762 0.018 0.000 1.367 247 H HN 0.541 nan 8.280 nan 0.000 0.498 248 H N -1.159 118.121 119.070 0.351 0.000 2.526 248 H HA 0.236 4.790 4.556 -0.003 0.000 0.274 248 H C 1.260 176.647 175.328 0.098 0.000 0.999 248 H CA 0.520 56.708 56.048 0.234 0.000 1.157 248 H CB 0.286 30.158 29.762 0.183 0.000 1.407 248 H HN 0.594 nan 8.280 nan 0.000 0.568 249 G N 0.810 109.704 108.800 0.157 0.000 2.176 249 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.252 249 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.252 249 G C 0.075 175.033 174.900 0.096 0.000 1.024 249 G CA 0.317 45.472 45.100 0.093 0.000 0.755 249 G HN 0.409 nan 8.290 nan 0.000 0.507 250 K N -1.001 119.472 120.400 0.122 0.000 2.261 250 K HA 0.856 5.175 4.320 -0.002 0.000 0.242 250 K C 0.470 177.124 176.600 0.089 0.000 1.083 250 K CA -1.016 55.335 56.287 0.106 0.000 0.880 250 K CB 1.497 34.065 32.500 0.112 0.000 1.353 250 K HN 0.456 nan 8.250 nan 0.000 0.486 251 R N -0.274 120.275 120.500 0.082 0.000 2.781 251 R HA 0.468 4.807 4.340 -0.002 0.000 0.269 251 R C -1.114 175.229 176.300 0.072 0.000 1.025 251 R CA -0.992 55.145 56.100 0.062 0.000 0.914 251 R CB 0.390 30.731 30.300 0.069 0.000 1.236 251 R HN 0.302 nan 8.270 nan 0.000 0.465 252 L N 1.775 123.034 121.223 0.059 0.000 2.436 252 L HA 0.389 4.727 4.340 -0.002 0.000 0.265 252 L C -1.843 175.114 176.870 0.145 0.000 1.168 252 L CA -1.994 52.906 54.840 0.101 0.000 0.815 252 L CB 0.503 42.610 42.059 0.079 0.000 1.109 252 L HN 0.440 nan 8.230 nan 0.000 0.462 253 P HA 0.105 nan 4.420 nan 0.000 0.274 253 P C -1.387 176.067 177.300 0.257 0.000 1.231 253 P CA -0.530 62.684 63.100 0.190 0.000 0.790 253 P CB 0.672 32.547 31.700 0.292 0.000 0.951 254 N N 0.855 119.644 118.700 0.149 0.000 2.448 254 N HA 0.045 4.783 4.740 -0.002 0.000 0.274 254 N C 1.047 176.601 175.510 0.074 0.000 1.239 254 N CA -0.594 52.587 53.050 0.218 0.000 0.982 254 N CB -0.234 38.347 38.487 0.156 0.000 1.199 254 N HN 0.420 nan 8.380 nan 0.000 0.576 255 Y N -0.356 119.913 120.300 -0.052 0.000 2.200 255 Y HA -0.240 4.308 4.550 -0.002 0.000 0.290 255 Y C 2.052 177.848 175.900 -0.174 0.000 1.137 255 Y CA 1.265 59.153 58.100 -0.353 0.000 1.163 255 Y CB 0.014 38.522 38.460 0.080 0.000 0.988 255 Y HN 0.665 nan 8.280 nan 0.000 0.518 256 N N 0.514 119.256 118.700 0.070 0.000 2.166 256 N HA -0.222 4.517 4.740 -0.002 0.000 0.186 256 N C 1.224 176.728 175.510 -0.010 0.000 1.019 256 N CA 1.794 54.839 53.050 -0.009 0.000 0.856 256 N CB -0.687 37.789 38.487 -0.018 0.000 0.993 256 N HN 0.485 nan 8.380 nan 0.000 0.426 257 E N -0.349 119.795 120.200 -0.092 0.000 2.072 257 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 257 E C 1.624 178.283 176.600 0.098 0.000 0.985 257 E CA 0.766 57.040 56.400 -0.210 0.000 0.801 257 E CB -0.254 29.092 29.700 -0.591 0.000 0.750 257 E HN 0.306 nan 8.360 nan 0.000 0.452 258 F N 2.333 122.232 119.950 -0.085 0.000 2.113 258 F HA -0.224 4.301 4.527 -0.003 0.000 0.297 258 F C 2.517 178.350 175.800 0.054 0.000 1.103 258 F CA 1.977 59.941 58.000 -0.059 0.000 1.248 258 F CB -0.144 38.631 39.000 -0.376 0.000 0.999 258 F HN -0.042 nan 8.300 nan 0.000 0.475 259 Q N 0.203 120.089 119.800 0.142 0.000 2.170 259 Q HA -0.142 4.196 4.340 -0.002 0.000 0.203 259 Q C 2.132 178.192 176.000 0.099 0.000 0.976 259 Q CA 1.518 57.393 55.803 0.120 0.000 0.858 259 Q CB -0.796 28.002 28.738 0.100 0.000 0.907 259 Q HN 0.390 nan 8.270 nan 0.000 0.433 260 A N 1.964 124.850 122.820 0.109 0.000 1.855 260 A HA -0.093 4.226 4.320 -0.002 0.000 0.215 260 A C 2.199 179.897 177.584 0.189 0.000 1.191 260 A CA 1.397 53.521 52.037 0.144 0.000 0.613 260 A CB -0.665 18.422 19.000 0.144 0.000 0.829 260 A HN 0.519 nan 8.150 nan 0.000 0.442 261 L N -2.253 119.027 121.223 0.094 0.000 2.201 261 L HA 0.234 4.572 4.340 -0.002 0.000 0.212 261 L C 2.124 179.047 176.870 0.087 0.000 1.105 261 L CA 2.070 56.948 54.840 0.063 0.000 0.775 261 L CB -0.734 41.351 42.059 0.044 0.000 0.913 261 L HN 0.173 nan 8.230 nan 0.000 0.440 262 A N -0.952 121.789 122.820 -0.133 0.000 2.195 262 A HA 0.193 4.511 4.320 -0.002 0.000 0.210 262 A C 0.896 178.476 177.584 -0.007 0.000 1.165 262 A CA -0.431 51.498 52.037 -0.179 0.000 0.806 262 A CB -0.761 17.932 19.000 -0.512 0.000 0.847 262 A HN 0.385 nan 8.150 nan 0.000 0.482 263 F N 0.978 120.918 119.950 -0.018 0.000 2.608 263 F HA 0.362 4.888 4.527 -0.002 0.000 0.380 263 F C 1.357 177.068 175.800 -0.147 0.000 1.083 263 F CA 1.437 59.416 58.000 -0.034 0.000 1.266 263 F CB 0.409 39.428 39.000 0.031 0.000 1.076 263 F HN 0.332 nan 8.300 nan 0.000 0.574 264 G N 2.830 111.037 108.800 -0.988 0.000 2.278 264 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.210 264 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.210 264 G C 0.524 175.181 174.900 -0.405 0.000 1.000 264 G CA -0.040 44.618 45.100 -0.737 0.000 0.635 264 G HN 0.934 nan 8.290 nan 0.000 0.495 265 T N 1.499 115.894 114.554 -0.265 0.000 2.795 265 T HA 0.440 4.789 4.350 -0.002 0.000 0.314 265 T C 0.819 175.429 174.700 -0.151 0.000 1.069 265 T CA 1.206 63.232 62.100 -0.123 0.000 1.071 265 T CB 0.295 69.174 68.868 0.017 0.000 0.988 265 T HN 0.317 nan 8.240 nan 0.000 0.543 266 T N 5.310 119.789 114.554 -0.124 0.000 2.743 266 T HA 0.152 4.500 4.350 -0.002 0.000 0.290 266 T C 0.220 174.913 174.700 -0.012 0.000 0.908 266 T CA -0.486 61.538 62.100 -0.126 0.000 1.092 266 T CB 0.119 68.850 68.868 -0.229 0.000 0.882 266 T HN 0.484 nan 8.240 nan 0.000 0.531 267 E N 1.988 122.172 120.200 -0.027 0.000 2.392 267 E HA 0.363 4.712 4.350 -0.002 0.000 0.259 267 E C 0.963 177.588 176.600 0.042 0.000 1.108 267 E CA -0.148 56.265 56.400 0.022 0.000 0.916 267 E CB 0.435 30.139 29.700 0.007 0.000 0.989 267 E HN 0.811 nan 8.360 nan 0.000 0.432 268 A N 1.497 124.353 122.820 0.060 0.000 2.745 268 A HA -0.183 4.136 4.320 -0.002 0.000 0.296 268 A C -0.021 177.604 177.584 0.069 0.000 1.500 268 A CA 1.490 53.562 52.037 0.057 0.000 0.766 268 A CB -1.988 17.037 19.000 0.043 0.000 1.030 268 A HN 0.388 nan 8.150 nan 0.000 0.489 269 T N -0.004 114.618 114.554 0.114 0.000 2.993 269 T HA 0.653 5.002 4.350 -0.002 0.000 0.312 269 T C -0.252 174.616 174.700 0.280 0.000 1.115 269 T CA 0.200 62.407 62.100 0.178 0.000 1.027 269 T CB 1.934 70.899 68.868 0.160 0.000 1.116 269 T HN 0.608 nan 8.240 nan 0.000 0.464 270 S N 0.656 116.494 115.700 0.231 0.000 2.638 270 S HA 0.495 4.963 4.470 -0.002 0.000 0.302 270 S C 1.374 176.127 174.600 0.254 0.000 1.096 270 S CA -0.727 57.547 58.200 0.125 0.000 0.953 270 S CB 1.910 65.139 63.200 0.049 0.000 1.107 270 S HN 0.709 nan 8.310 nan 0.000 0.503 271 S N 0.836 116.579 115.700 0.071 0.000 2.402 271 S HA 0.185 4.654 4.470 -0.002 0.000 0.229 271 S C 1.092 175.829 174.600 0.229 0.000 1.021 271 S CA 1.512 59.836 58.200 0.206 0.000 0.974 271 S CB -1.029 62.210 63.200 0.065 0.000 0.800 271 S HN 1.521 nan 8.310 nan 0.000 0.484 272 G N -0.594 108.347 108.800 0.235 0.000 2.741 272 G HA2 0.303 4.262 3.960 -0.002 0.000 0.222 272 G HA3 0.303 4.262 3.960 -0.002 0.000 0.222 272 G C 0.695 175.715 174.900 0.199 0.000 1.364 272 G CA -0.325 44.902 45.100 0.212 0.000 0.866 272 G HN 1.709 nan 8.290 nan 0.000 0.555 273 G N -2.422 106.460 108.800 0.136 0.000 2.552 273 G HA2 0.228 4.187 3.960 -0.002 0.000 0.265 273 G HA3 0.228 4.187 3.960 -0.002 0.000 0.265 273 G C 1.250 176.171 174.900 0.034 0.000 1.234 273 G CA 2.407 47.531 45.100 0.041 0.000 0.944 273 G HN 2.759 nan 8.290 nan 0.000 0.568 274 T N -3.145 111.272 114.554 -0.228 0.000 3.004 274 T HA 0.515 4.863 4.350 -0.002 0.000 0.266 274 T C 0.141 174.321 174.700 -0.867 0.000 0.986 274 T CA 1.308 63.261 62.100 -0.246 0.000 0.902 274 T CB 0.840 69.645 68.868 -0.105 0.000 1.118 274 T HN 1.068 nan 8.240 nan 0.000 0.522 275 D N -0.333 119.211 120.400 -1.427 0.000 2.728 275 D HA 0.392 5.030 4.640 -0.002 0.000 0.249 275 D C -1.875 173.805 176.300 -1.034 0.000 1.225 275 D CA -0.461 52.571 54.000 -1.614 0.000 0.748 275 D CB 1.906 42.284 40.800 -0.704 0.000 1.326 275 D HN -0.039 nan 8.370 nan 0.000 0.426 276 V N 3.802 123.293 119.914 -0.705 0.000 2.380 276 V HA 0.324 4.442 4.120 -0.002 0.000 0.268 276 V C -1.523 174.490 176.094 -0.135 0.000 1.008 276 V CA -0.932 61.227 62.300 -0.235 0.000 0.823 276 V CB 1.418 33.225 31.823 -0.026 0.000 1.053 276 V HN 0.461 nan 8.190 nan 0.000 0.446 277 P HA 0.067 nan 4.420 nan 0.000 0.227 277 P C 0.441 177.707 177.300 -0.056 0.000 1.161 277 P CA 0.702 63.750 63.100 -0.087 0.000 0.788 277 P CB 0.598 32.238 31.700 -0.099 0.000 0.822 278 T N -0.172 114.343 114.554 -0.064 0.000 2.912 278 T HA 0.339 4.688 4.350 -0.002 0.000 0.299 278 T C -0.433 174.211 174.700 -0.093 0.000 1.052 278 T CA -0.471 61.573 62.100 -0.094 0.000 0.996 278 T CB 1.844 70.633 68.868 -0.132 0.000 1.070 278 T HN -0.002 nan 8.240 nan 0.000 0.465 279 T N -0.305 114.174 114.554 -0.124 0.000 2.901 279 T HA 0.475 4.824 4.350 -0.002 0.000 0.301 279 T C 1.462 176.040 174.700 -0.205 0.000 1.012 279 T CA 0.308 62.361 62.100 -0.078 0.000 1.135 279 T CB 0.558 69.385 68.868 -0.069 0.000 0.936 279 T HN 1.346 nan 8.240 nan 0.000 0.539 280 G N 1.314 110.081 108.800 -0.055 0.000 2.168 280 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.257 280 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.257 280 G C 0.016 174.465 174.900 -0.752 0.000 0.997 280 G CA 0.153 45.067 45.100 -0.310 0.000 0.708 280 G HN 1.123 nan 8.290 nan 0.000 0.520 281 V N -0.079 119.621 119.914 -0.356 0.000 2.876 281 V HA 0.482 4.601 4.120 -0.002 0.000 0.312 281 V C 0.255 176.424 176.094 0.125 0.000 1.085 281 V CA -1.527 60.667 62.300 -0.176 0.000 0.945 281 V CB 1.892 33.613 31.823 -0.170 0.000 1.017 281 V HN 0.246 nan 8.190 nan 0.000 0.428 282 N N 2.005 120.873 118.700 0.280 0.000 2.353 282 N HA 0.132 4.871 4.740 -0.002 0.000 0.248 282 N C 0.435 176.012 175.510 0.113 0.000 1.240 282 N CA 0.808 54.011 53.050 0.256 0.000 0.862 282 N CB 0.611 39.221 38.487 0.204 0.000 1.086 282 N HN 0.974 nan 8.380 nan 0.000 0.453 283 G N 0.057 108.912 108.800 0.092 0.000 2.634 283 G HA2 0.173 4.132 3.960 -0.002 0.000 0.255 283 G HA3 0.173 4.132 3.960 -0.002 0.000 0.255 283 G C -0.388 174.473 174.900 -0.065 0.000 1.205 283 G CA -0.455 44.629 45.100 -0.028 0.000 0.884 283 G HN 0.443 nan 8.290 nan 0.000 0.549 284 T N 0.457 114.914 114.554 -0.161 0.000 2.769 284 T HA 0.402 4.751 4.350 -0.002 0.000 0.293 284 T C 1.410 176.036 174.700 -0.123 0.000 0.931 284 T CA 1.139 63.152 62.100 -0.144 0.000 1.139 284 T CB 0.592 69.341 68.868 -0.199 0.000 0.881 284 T HN 1.700 nan 8.240 nan 0.000 0.532 285 G N 2.749 111.516 108.800 -0.056 0.000 2.179 285 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.257 285 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.257 285 G C 0.321 175.223 174.900 0.003 0.000 1.010 285 G CA -0.168 44.918 45.100 -0.025 0.000 0.736 285 G HN 1.204 nan 8.290 nan 0.000 0.513 286 A N -0.173 122.657 122.820 0.016 0.000 2.498 286 A HA 0.614 4.933 4.320 -0.002 0.000 0.239 286 A C 1.634 179.263 177.584 0.075 0.000 1.068 286 A CA 1.381 53.457 52.037 0.065 0.000 0.766 286 A CB 0.276 19.337 19.000 0.103 0.000 1.003 286 A HN 1.464 nan 8.150 nan 0.000 0.497 287 T N -0.837 113.774 114.554 0.096 0.000 3.065 287 T HA 0.226 4.574 4.350 -0.002 0.000 0.252 287 T C 0.581 175.325 174.700 0.075 0.000 1.099 287 T CA 0.692 62.837 62.100 0.075 0.000 1.063 287 T CB -0.002 68.909 68.868 0.072 0.000 0.948 287 T HN 0.385 nan 8.240 nan 0.000 0.506 288 S N 1.120 116.898 115.700 0.129 0.000 2.502 288 S HA 0.761 5.230 4.470 -0.002 0.000 0.304 288 S C 0.060 174.737 174.600 0.129 0.000 1.097 288 S CA -0.944 57.309 58.200 0.089 0.000 1.045 288 S CB 1.533 64.801 63.200 0.113 0.000 1.019 288 S HN 0.686 nan 8.310 nan 0.000 0.481 289 A N 3.499 126.319 122.820 0.001 0.000 2.406 289 A HA 0.258 4.577 4.320 -0.002 0.000 0.243 289 A C 1.409 179.013 177.584 0.034 0.000 1.082 289 A CA -0.341 51.696 52.037 -0.001 0.000 0.786 289 A CB -0.012 18.895 19.000 -0.155 0.000 1.029 289 A HN 1.110 nan 8.150 nan 0.000 0.495 290 W N 2.427 123.826 121.300 0.165 0.000 2.342 290 W HA -0.235 4.424 4.660 -0.001 0.000 0.297 290 W C 1.202 177.843 176.519 0.204 0.000 1.213 290 W CA 1.355 58.855 57.345 0.258 0.000 1.251 290 W CB -0.952 28.634 29.460 0.211 0.000 1.136 290 W HN 0.875 nan 8.180 nan 0.000 0.526 291 N N 1.686 119.858 118.700 -0.880 0.000 2.453 291 N HA -0.177 4.562 4.740 -0.002 0.000 0.183 291 N C 1.448 176.676 175.510 -0.470 0.000 1.041 291 N CA 1.121 53.615 53.050 -0.927 0.000 0.900 291 N CB -0.855 36.821 38.487 -1.352 0.000 0.961 291 N HN 0.138 nan 8.380 nan 0.000 0.443 292 I N 0.417 120.673 120.570 -0.524 0.000 2.423 292 I HA -0.168 4.001 4.170 -0.002 0.000 0.254 292 I C 0.643 176.324 176.117 -0.727 0.000 1.151 292 I CA 1.013 61.893 61.300 -0.700 0.000 1.421 292 I CB -0.839 36.578 38.000 -0.973 0.000 1.079 292 I HN -0.017 nan 8.210 nan 0.000 0.431 293 F N 0.227 120.163 119.950 -0.022 0.000 2.684 293 F HA 0.186 4.711 4.527 -0.003 0.000 0.298 293 F C 1.051 176.873 175.800 0.037 0.000 1.120 293 F CA -0.345 57.666 58.000 0.018 0.000 1.332 293 F CB -0.654 38.391 39.000 0.074 0.000 0.986 293 F HN -0.240 nan 8.300 nan 0.000 0.524 294 T N 0.834 115.446 114.554 0.097 0.000 2.832 294 T HA 0.312 4.660 4.350 -0.002 0.000 0.296 294 T C 0.577 175.269 174.700 -0.014 0.000 0.968 294 T CA -0.405 61.751 62.100 0.093 0.000 1.107 294 T CB 1.044 69.962 68.868 0.084 0.000 0.916 294 T HN 0.294 nan 8.240 nan 0.000 0.517 295 S N 2.530 118.223 115.700 -0.012 0.000 2.681 295 S HA 0.301 4.769 4.470 -0.002 0.000 0.270 295 S C 1.474 175.947 174.600 -0.212 0.000 1.209 295 S CA -0.806 57.329 58.200 -0.109 0.000 0.988 295 S CB 0.867 64.051 63.200 -0.027 0.000 1.006 295 S HN 0.747 nan 8.310 nan 0.000 0.558 296 K N -0.128 120.001 120.400 -0.452 0.000 2.152 296 K HA -0.092 4.226 4.320 -0.002 0.000 0.206 296 K C 0.938 177.158 176.600 -0.633 0.000 1.048 296 K CA 1.632 57.516 56.287 -0.672 0.000 0.933 296 K CB -0.253 31.618 32.500 -1.048 0.000 0.721 296 K HN 0.841 nan 8.250 nan 0.000 0.447 297 W N -0.168 121.095 121.300 -0.061 0.000 3.290 297 W HA 0.303 4.961 4.660 -0.003 0.000 0.287 297 W C 0.954 177.514 176.519 0.070 0.000 1.288 297 W CA -0.024 57.258 57.345 -0.104 0.000 1.725 297 W CB 0.382 29.663 29.460 -0.298 0.000 1.103 297 W HN 0.264 nan 8.180 nan 0.000 0.670 298 G N 0.548 109.446 108.800 0.163 0.000 2.136 298 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.242 298 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.242 298 G C -0.075 174.872 174.900 0.077 0.000 0.989 298 G CA -0.164 45.019 45.100 0.139 0.000 0.682 298 G HN 0.052 nan 8.290 nan 0.000 0.522 299 V N 0.863 120.824 119.914 0.078 0.000 2.479 299 V HA 0.357 4.476 4.120 -0.002 0.000 0.281 299 V C 1.104 177.228 176.094 0.050 0.000 1.031 299 V CA -0.300 62.016 62.300 0.027 0.000 1.038 299 V CB 1.488 33.343 31.823 0.053 0.000 0.981 299 V HN 0.253 nan 8.190 nan 0.000 0.478 300 V N 5.760 125.675 119.914 0.000 0.000 2.509 300 V HA 0.251 4.370 4.120 -0.002 0.000 0.284 300 V C 0.505 176.723 176.094 0.207 0.000 1.047 300 V CA -0.334 62.057 62.300 0.151 0.000 0.952 300 V CB 0.956 32.834 31.823 0.092 0.000 0.988 300 V HN 1.070 nan 8.190 nan 0.000 0.469 301 Q N 2.079 122.068 119.800 0.317 0.000 2.463 301 Q HA -0.283 4.056 4.340 -0.002 0.000 0.299 301 Q C 1.309 177.405 176.000 0.160 0.000 1.353 301 Q CA 0.621 56.579 55.803 0.258 0.000 0.828 301 Q CB -1.373 27.489 28.738 0.207 0.000 1.157 301 Q HN 1.029 nan 8.270 nan 0.000 0.436 302 A N -0.144 122.780 122.820 0.173 0.000 1.969 302 A HA 0.054 4.373 4.320 -0.002 0.000 0.218 302 A C 1.046 178.709 177.584 0.131 0.000 1.169 302 A CA 1.555 53.655 52.037 0.106 0.000 0.635 302 A CB 0.243 19.271 19.000 0.046 0.000 0.810 302 A HN 0.752 nan 8.150 nan 0.000 0.445 303 S N -5.072 110.696 115.700 0.114 0.000 2.651 303 S HA 0.548 5.017 4.470 -0.002 0.000 0.279 303 S C 0.637 175.093 174.600 -0.240 0.000 1.148 303 S CA 0.340 58.568 58.200 0.046 0.000 0.837 303 S CB 1.068 64.342 63.200 0.124 0.000 1.138 303 S HN 1.917 nan 8.310 nan 0.000 0.478 304 G N -0.590 108.015 108.800 -0.325 0.000 2.155 304 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.257 304 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.257 304 G C 0.695 175.282 174.900 -0.521 0.000 0.983 304 G CA 0.494 45.321 45.100 -0.456 0.000 0.676 304 G HN 1.020 nan 8.290 nan 0.000 0.528 305 C N -1.307 117.760 119.300 -0.389 0.000 2.662 305 C HA 0.700 5.158 4.460 -0.002 0.000 0.307 305 C C 0.655 175.661 174.990 0.026 0.000 1.796 305 C CA 0.009 58.927 59.018 -0.167 0.000 2.153 305 C CB -0.102 27.543 27.740 -0.158 0.000 1.725 305 C HN 0.368 nan 8.230 nan 0.000 0.733 306 L N 0.242 121.439 121.223 -0.044 0.000 2.381 306 L HA 0.402 4.740 4.340 -0.002 0.000 0.268 306 L C -1.260 175.508 176.870 -0.169 0.000 0.997 306 L CA -0.188 54.629 54.840 -0.037 0.000 0.818 306 L CB 0.921 43.008 42.059 0.047 0.000 1.310 306 L HN 0.593 nan 8.230 nan 0.000 0.416 307 W N 1.311 122.456 121.300 -0.258 0.000 2.158 307 W HA 0.222 4.880 4.660 -0.003 0.000 0.339 307 W C 1.017 177.300 176.519 -0.395 0.000 1.294 307 W CA 0.385 57.502 57.345 -0.381 0.000 1.231 307 W CB 0.433 29.555 29.460 -0.563 0.000 1.143 307 W HN 0.396 nan 8.180 nan 0.000 0.571 308 T N 2.999 117.485 114.554 -0.114 0.000 2.824 308 T HA 0.302 4.651 4.350 -0.002 0.000 0.280 308 T C -0.548 173.987 174.700 -0.276 0.000 0.995 308 T CA -0.713 61.287 62.100 -0.168 0.000 1.009 308 T CB 0.308 69.194 68.868 0.031 0.000 0.955 308 T HN 0.328 nan 8.240 nan 0.000 0.452 309 W N 2.857 123.983 121.300 -0.291 0.000 2.293 309 W HA 0.420 5.078 4.660 -0.003 0.000 0.342 309 W C 1.184 177.572 176.519 -0.218 0.000 1.274 309 W CA -0.298 56.885 57.345 -0.270 0.000 1.290 309 W CB 0.412 29.751 29.460 -0.201 0.000 1.176 309 W HN 0.897 nan 8.180 nan 0.000 0.570 310 G N 1.224 110.010 108.800 -0.023 0.000 2.537 310 G HA2 0.145 4.104 3.960 -0.002 0.000 0.323 310 G HA3 0.145 4.104 3.960 -0.002 0.000 0.323 310 G C -0.550 174.426 174.900 0.127 0.000 1.207 310 G CA -0.827 44.266 45.100 -0.012 0.000 0.976 310 G HN 0.455 nan 8.290 nan 0.000 0.487 311 N N -0.545 118.261 118.700 0.177 0.000 2.378 311 N HA 0.153 4.892 4.740 -0.002 0.000 0.243 311 N C -0.269 175.305 175.510 0.106 0.000 1.137 311 N CA -0.048 53.136 53.050 0.222 0.000 0.862 311 N CB 0.145 38.766 38.487 0.223 0.000 1.116 311 N HN 0.539 nan 8.380 nan 0.000 0.499 312 E N -0.712 119.417 120.200 -0.119 0.000 2.317 312 E HA 0.413 4.762 4.350 -0.002 0.000 0.270 312 E C -1.318 175.069 176.600 -0.354 0.000 0.885 312 E CA -0.600 55.790 56.400 -0.017 0.000 0.760 312 E CB 1.435 31.268 29.700 0.222 0.000 1.227 312 E HN 0.012 nan 8.360 nan 0.000 0.434 313 F N 0.866 120.878 119.950 0.103 0.000 2.546 313 F HA 0.854 5.380 4.527 -0.003 0.000 0.320 313 F C 0.701 176.624 175.800 0.206 0.000 1.076 313 F CA -0.087 57.946 58.000 0.053 0.000 0.928 313 F CB 2.567 41.499 39.000 -0.114 0.000 1.189 313 F HN 0.575 nan 8.300 nan 0.000 0.465 314 G N 0.019 109.046 108.800 0.379 0.000 2.341 314 G HA2 0.530 4.488 3.960 -0.002 0.000 0.293 314 G HA3 0.530 4.488 3.960 -0.002 0.000 0.293 314 G C -0.487 174.511 174.900 0.163 0.000 1.298 314 G CA 0.324 45.523 45.100 0.165 0.000 0.868 314 G HN 1.543 nan 8.290 nan 0.000 0.540 315 G N -1.969 106.789 108.800 -0.070 0.000 2.488 315 G HA2 0.176 4.134 3.960 -0.002 0.000 0.237 315 G HA3 0.176 4.134 3.960 -0.002 0.000 0.237 315 G C 0.178 175.036 174.900 -0.069 0.000 1.209 315 G CA 0.496 45.561 45.100 -0.059 0.000 0.929 315 G HN 1.877 nan 8.290 nan 0.000 0.578 316 V N 2.795 122.646 119.914 -0.105 0.000 2.614 316 V HA 0.368 4.487 4.120 -0.002 0.000 0.291 316 V C 0.452 176.427 176.094 -0.198 0.000 1.049 316 V CA -0.403 61.779 62.300 -0.197 0.000 1.038 316 V CB 1.245 32.819 31.823 -0.415 0.000 0.980 316 V HN 0.665 nan 8.190 nan 0.000 0.481 317 N N 2.512 121.108 118.700 -0.173 0.000 2.489 317 N HA 0.480 5.218 4.740 -0.002 0.000 0.284 317 N C 0.300 175.702 175.510 -0.179 0.000 1.158 317 N CA -0.137 52.822 53.050 -0.152 0.000 0.965 317 N CB 1.677 40.090 38.487 -0.123 0.000 1.195 317 N HN 0.769 nan 8.380 nan 0.000 0.506 318 G N -0.694 108.007 108.800 -0.164 0.000 2.563 318 G HA2 0.476 4.434 3.960 -0.002 0.000 0.283 318 G HA3 0.476 4.434 3.960 -0.002 0.000 0.283 318 G C -0.209 174.578 174.900 -0.188 0.000 1.309 318 G CA -0.436 44.566 45.100 -0.162 0.000 1.022 318 G HN 0.650 nan 8.290 nan 0.000 0.501 319 A N -0.558 122.149 122.820 -0.188 0.000 2.520 319 A HA 0.410 4.729 4.320 -0.002 0.000 0.235 319 A C 0.985 178.336 177.584 -0.388 0.000 1.065 319 A CA 0.179 52.080 52.037 -0.226 0.000 0.764 319 A CB 0.094 18.987 19.000 -0.179 0.000 1.002 319 A HN 0.654 nan 8.150 nan 0.000 0.502 320 S N 1.778 117.214 115.700 -0.440 0.000 3.983 320 S HA 0.292 4.761 4.470 -0.002 0.000 0.194 320 S C -0.011 173.974 174.600 -1.025 0.000 1.464 320 S CA 0.146 57.854 58.200 -0.820 0.000 1.021 320 S CB -1.025 61.929 63.200 -0.410 0.000 1.424 320 S HN 0.754 nan 8.310 nan 0.000 0.473 321 E N -0.191 119.425 120.200 -0.973 0.000 2.390 321 E HA 0.243 4.592 4.350 -0.002 0.000 0.280 321 E C -1.614 174.808 176.600 -0.297 0.000 0.992 321 E CA -1.021 55.095 56.400 -0.473 0.000 0.790 321 E CB 0.491 30.097 29.700 -0.157 0.000 1.248 321 E HN 0.134 nan 8.360 nan 0.000 0.447 322 Y N 1.122 121.475 120.300 0.087 0.000 2.569 322 Y HA 0.190 4.738 4.550 -0.003 0.000 0.332 322 Y C 0.112 176.026 175.900 0.022 0.000 1.120 322 Y CA 0.781 58.944 58.100 0.105 0.000 1.416 322 Y CB 1.059 39.593 38.460 0.123 0.000 1.210 322 Y HN 0.358 nan 8.280 nan 0.000 0.528 323 T N 3.185 117.811 114.554 0.119 0.000 2.864 323 T HA 0.525 4.873 4.350 -0.002 0.000 0.299 323 T C -0.174 174.568 174.700 0.071 0.000 1.011 323 T CA -0.833 61.301 62.100 0.057 0.000 0.975 323 T CB 0.955 69.819 68.868 -0.007 0.000 0.962 323 T HN 0.682 nan 8.240 nan 0.000 0.448 324 A N 4.053 126.910 122.820 0.062 0.000 2.805 324 A HA 0.396 4.715 4.320 -0.002 0.000 0.301 324 A C 0.840 178.442 177.584 0.031 0.000 1.557 324 A CA -0.663 51.399 52.037 0.043 0.000 1.254 324 A CB -0.623 18.396 19.000 0.033 0.000 1.114 324 A HN 0.769 nan 8.150 nan 0.000 0.553 325 N N 0.377 119.098 118.700 0.034 0.000 2.451 325 N HA -0.006 4.732 4.740 -0.002 0.000 0.271 325 N C 0.224 175.768 175.510 0.056 0.000 1.410 325 N CA 0.345 53.426 53.050 0.053 0.000 0.884 325 N CB -0.292 38.239 38.487 0.073 0.000 1.332 325 N HN 0.290 nan 8.380 nan 0.000 0.498 326 T N -4.127 110.392 114.554 -0.058 0.000 3.174 326 T HA 0.413 4.762 4.350 -0.002 0.000 0.269 326 T C 1.116 175.672 174.700 -0.240 0.000 1.017 326 T CA 0.080 62.001 62.100 -0.299 0.000 0.899 326 T CB -0.485 68.119 68.868 -0.440 0.000 1.077 326 T HN 0.424 nan 8.240 nan 0.000 0.552 327 G N 0.657 109.410 108.800 -0.079 0.000 2.198 327 G HA2 0.178 4.136 3.960 -0.002 0.000 0.257 327 G HA3 0.178 4.136 3.960 -0.002 0.000 0.257 327 G C 0.962 175.838 174.900 -0.040 0.000 1.042 327 G CA 0.116 45.194 45.100 -0.038 0.000 0.791 327 G HN 1.857 nan 8.290 nan 0.000 0.502 328 G N -1.221 107.553 108.800 -0.044 0.000 2.137 328 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.237 328 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.237 328 G C 0.487 175.361 174.900 -0.044 0.000 1.002 328 G CA 0.747 45.829 45.100 -0.031 0.000 0.702 328 G HN 1.223 nan 8.290 nan 0.000 0.515 329 R N -0.072 120.380 120.500 -0.080 0.000 2.748 329 R HA 0.511 4.849 4.340 -0.002 0.000 0.395 329 R C 1.004 177.258 176.300 -0.077 0.000 1.128 329 R CA 0.252 56.303 56.100 -0.082 0.000 1.042 329 R CB 0.611 30.840 30.300 -0.117 0.000 1.392 329 R HN 1.485 nan 8.270 nan 0.000 0.582 330 G N 0.321 109.091 108.800 -0.049 0.000 2.498 330 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.651 330 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.651 330 G C -0.806 174.098 174.900 0.006 0.000 1.284 330 G CA -0.947 44.141 45.100 -0.020 0.000 0.950 330 G HN 0.116 nan 8.290 nan 0.000 0.511 331 S N -1.229 114.515 115.700 0.073 0.000 2.621 331 S HA 0.832 5.300 4.470 -0.002 0.000 0.302 331 S C 0.343 175.051 174.600 0.180 0.000 1.093 331 S CA -0.049 58.242 58.200 0.152 0.000 1.017 331 S CB 1.732 65.099 63.200 0.278 0.000 1.077 331 S HN 1.940 nan 8.310 nan 0.000 0.517 332 V N 0.562 120.549 119.914 0.121 0.000 2.715 332 V HA 0.735 4.853 4.120 -0.002 0.000 0.310 332 V C -1.482 174.587 176.094 -0.041 0.000 1.054 332 V CA -0.760 61.570 62.300 0.049 0.000 0.928 332 V CB 1.382 33.215 31.823 0.017 0.000 1.007 332 V HN 0.883 nan 8.190 nan 0.000 0.437 333 Y N 3.537 123.674 120.300 -0.272 0.000 2.346 333 Y HA 0.626 5.175 4.550 -0.003 0.000 0.332 333 Y C 0.569 176.315 175.900 -0.257 0.000 0.985 333 Y CA -0.040 57.811 58.100 -0.415 0.000 1.112 333 Y CB 1.519 39.524 38.460 -0.758 0.000 1.170 333 Y HN 1.652 nan 8.280 nan 0.000 0.447 334 A N 4.096 126.700 122.820 -0.360 0.000 2.791 334 A HA -0.298 4.021 4.320 -0.002 0.000 0.292 334 A C 0.039 177.544 177.584 -0.133 0.000 1.487 334 A CA 1.076 52.983 52.037 -0.215 0.000 0.760 334 A CB -2.069 16.881 19.000 -0.083 0.000 1.031 334 A HN 0.753 nan 8.150 nan 0.000 0.503 335 Q N 0.527 120.242 119.800 -0.142 0.000 2.262 335 Q HA 0.415 4.753 4.340 -0.002 0.000 0.272 335 Q C -1.774 174.159 176.000 -0.112 0.000 1.076 335 Q CA -1.203 54.522 55.803 -0.131 0.000 0.905 335 Q CB 0.513 29.186 28.738 -0.108 0.000 1.182 335 Q HN 0.592 nan 8.270 nan 0.000 0.390 336 P HA 0.110 nan 4.420 nan 0.000 0.274 336 P C -1.039 176.290 177.300 0.049 0.000 1.237 336 P CA -0.302 62.789 63.100 -0.015 0.000 0.793 336 P CB 0.620 32.346 31.700 0.043 0.000 0.977 337 A N 1.441 124.276 122.820 0.024 0.000 2.483 337 A HA 0.445 4.764 4.320 -0.002 0.000 0.238 337 A C 0.513 178.070 177.584 -0.044 0.000 1.070 337 A CA 0.002 52.032 52.037 -0.012 0.000 0.770 337 A CB -0.546 18.432 19.000 -0.037 0.000 1.008 337 A HN 0.625 nan 8.150 nan 0.000 0.497 338 A N 1.528 124.183 122.820 -0.275 0.000 2.301 338 A HA 0.630 4.948 4.320 -0.002 0.000 0.298 338 A C 0.751 177.982 177.584 -0.588 0.000 1.185 338 A CA 0.086 51.665 52.037 -0.765 0.000 0.830 338 A CB 0.002 18.339 19.000 -1.105 0.000 1.112 338 A HN 2.193 nan 8.150 nan 0.000 0.508 339 A N 2.296 124.542 122.820 -0.956 0.000 2.531 339 A HA 0.492 4.810 4.320 -0.002 0.000 0.236 339 A C -0.083 176.750 177.584 -1.252 0.000 1.062 339 A CA 0.338 51.431 52.037 -1.573 0.000 0.760 339 A CB -0.216 17.492 19.000 -2.153 0.000 0.995 339 A HN 0.851 nan 8.150 nan 0.000 0.501 340 L N 1.638 122.051 121.223 -1.350 0.000 2.365 340 L HA 0.640 4.978 4.340 -0.002 0.000 0.273 340 L C -1.234 175.100 176.870 -0.894 0.000 1.000 340 L CA -0.412 53.799 54.840 -1.049 0.000 0.819 340 L CB 1.674 43.070 42.059 -1.105 0.000 1.284 340 L HN 0.628 nan 8.230 nan 0.000 0.418 341 F N 0.440 120.180 119.950 -0.351 0.000 2.551 341 F HA 0.708 5.234 4.527 -0.003 0.000 0.316 341 F C 0.920 176.310 175.800 -0.683 0.000 1.089 341 F CA -0.474 57.110 58.000 -0.693 0.000 0.915 341 F CB 1.976 40.023 39.000 -1.588 0.000 1.186 341 F HN 0.629 nan 8.300 nan 0.000 0.456 342 G N 0.585 109.179 108.800 -0.344 0.000 2.259 342 G HA2 0.287 4.245 3.960 -0.002 0.000 0.217 342 G HA3 0.287 4.245 3.960 -0.002 0.000 0.217 342 G C 0.514 175.079 174.900 -0.558 0.000 1.001 342 G CA 0.027 45.049 45.100 -0.129 0.000 0.627 342 G HN 1.941 nan 8.290 nan 0.000 0.501 343 G N -1.168 106.681 108.800 -1.585 0.000 2.795 343 G HA2 0.438 4.396 3.960 -0.002 0.000 0.664 343 G HA3 0.438 4.396 3.960 -0.002 0.000 0.664 343 G C 0.079 174.026 174.900 -1.588 0.000 1.381 343 G CA 0.896 44.762 45.100 -2.058 0.000 0.853 343 G HN 2.459 nan 8.290 nan 0.000 0.545 344 S N -1.691 113.412 115.700 -0.995 0.000 2.794 344 S HA 0.671 5.139 4.470 -0.002 0.000 0.299 344 S C 0.767 175.266 174.600 -0.169 0.000 1.179 344 S CA 0.300 58.212 58.200 -0.479 0.000 0.838 344 S CB 0.734 63.664 63.200 -0.450 0.000 1.206 344 S HN 2.278 nan 8.310 nan 0.000 0.523 345 W N 1.410 122.683 121.300 -0.044 0.000 2.350 345 W HA -0.072 4.587 4.660 -0.002 0.000 0.289 345 W C 1.638 178.187 176.519 0.049 0.000 1.215 345 W CA 1.809 59.134 57.345 -0.032 0.000 1.236 345 W CB -0.911 28.532 29.460 -0.028 0.000 1.130 345 W HN 0.958 nan 8.180 nan 0.000 0.541 346 H N -1.837 116.970 119.070 -0.439 0.000 2.529 346 H HA 0.089 4.644 4.556 -0.002 0.000 0.277 346 H C 0.054 175.165 175.328 -0.362 0.000 1.004 346 H CA -0.080 55.772 56.048 -0.327 0.000 1.167 346 H CB -1.332 28.142 29.762 -0.480 0.000 1.445 346 H HN 0.366 nan 8.280 nan 0.000 0.554 347 Y N 1.479 121.578 120.300 -0.335 0.000 2.532 347 Y HA 0.077 4.625 4.550 -0.003 0.000 0.283 347 Y C 1.759 177.550 175.900 -0.182 0.000 1.181 347 Y CA 0.589 58.482 58.100 -0.345 0.000 1.256 347 Y CB 0.242 38.548 38.460 -0.258 0.000 1.112 347 Y HN 0.323 nan 8.280 nan 0.000 0.521 348 T N -0.008 114.528 114.554 -0.031 0.000 6.609 348 T HA -0.427 3.922 4.350 -0.002 0.000 0.204 348 T C 1.767 176.493 174.700 0.042 0.000 1.650 348 T CA 2.855 64.962 62.100 0.012 0.000 1.250 348 T CB -1.235 67.624 68.868 -0.015 0.000 1.462 348 T HN 0.511 nan 8.240 nan 0.000 0.418 349 S N 1.313 117.037 115.700 0.040 0.000 2.593 349 S HA 0.176 4.645 4.470 -0.002 0.000 0.217 349 S C 1.456 176.089 174.600 0.055 0.000 0.966 349 S CA 0.621 58.849 58.200 0.047 0.000 0.914 349 S CB -0.164 63.059 63.200 0.039 0.000 0.776 349 S HN 0.664 nan 8.310 nan 0.000 0.523 350 N N 1.728 120.466 118.700 0.064 0.000 2.424 350 N HA 0.130 4.868 4.740 -0.002 0.000 0.178 350 N C 0.097 175.611 175.510 0.008 0.000 1.060 350 N CA 0.207 53.298 53.050 0.068 0.000 0.901 350 N CB 0.054 38.615 38.487 0.123 0.000 0.979 350 N HN 0.310 nan 8.380 nan 0.000 0.451 351 S N -0.351 115.330 115.700 -0.032 0.000 2.593 351 S HA 0.604 5.073 4.470 -0.002 0.000 0.269 351 S C 0.846 175.445 174.600 -0.000 0.000 1.334 351 S CA -0.216 57.915 58.200 -0.114 0.000 1.015 351 S CB 1.509 64.624 63.200 -0.141 0.000 0.912 351 S HN 0.496 nan 8.310 nan 0.000 0.541 352 G N 0.283 109.098 108.800 0.025 0.000 2.337 352 G HA2 0.227 4.186 3.960 -0.002 0.000 0.298 352 G HA3 0.227 4.186 3.960 -0.002 0.000 0.298 352 G C 0.361 175.391 174.900 0.218 0.000 1.335 352 G CA -0.068 45.100 45.100 0.112 0.000 0.875 352 G HN 0.773 nan 8.290 nan 0.000 0.579 353 S N -1.116 114.708 115.700 0.206 0.000 2.507 353 S HA 0.015 4.484 4.470 -0.002 0.000 0.235 353 S C 1.547 176.402 174.600 0.424 0.000 0.988 353 S CA 1.272 59.622 58.200 0.249 0.000 0.944 353 S CB -0.013 63.262 63.200 0.125 0.000 0.762 353 S HN 0.570 nan 8.310 nan 0.000 0.526 354 R N 0.640 121.368 120.500 0.379 0.000 2.508 354 R HA 0.445 4.784 4.340 -0.002 0.000 0.300 354 R C 0.208 176.795 176.300 0.478 0.000 0.970 354 R CA 0.233 56.620 56.100 0.479 0.000 1.102 354 R CB 0.564 31.052 30.300 0.314 0.000 1.246 354 R HN 0.389 nan 8.270 nan 0.000 0.539 355 A N 1.699 124.718 122.820 0.332 0.000 2.548 355 A HA 0.483 4.802 4.320 -0.002 0.000 0.247 355 A C 0.026 177.797 177.584 0.313 0.000 1.067 355 A CA 0.331 52.514 52.037 0.243 0.000 0.757 355 A CB 0.110 19.121 19.000 0.017 0.000 0.996 355 A HN 0.315 nan 8.150 nan 0.000 0.504 356 A N 2.440 125.462 122.820 0.336 0.000 2.488 356 A HA 0.629 4.948 4.320 -0.002 0.000 0.298 356 A C -1.288 176.351 177.584 0.093 0.000 1.044 356 A CA -0.345 51.782 52.037 0.151 0.000 0.693 356 A CB 0.975 20.024 19.000 0.082 0.000 1.272 356 A HN 1.315 nan 8.150 nan 0.000 0.402 357 Y N 1.251 121.232 120.300 -0.531 0.000 2.346 357 Y HA 0.574 5.123 4.550 -0.002 0.000 0.332 357 Y C -1.400 174.119 175.900 -0.635 0.000 0.985 357 Y CA -0.509 57.268 58.100 -0.539 0.000 1.112 357 Y CB 1.558 39.367 38.460 -1.085 0.000 1.170 357 Y HN 0.686 nan 8.280 nan 0.000 0.447 358 W N 6.101 127.071 121.300 -0.550 0.000 1.658 358 W HA 0.296 4.955 4.660 -0.002 0.000 0.325 358 W C -0.249 176.053 176.519 -0.362 0.000 0.833 358 W CA -0.467 56.652 57.345 -0.376 0.000 2.665 358 W CB -0.016 29.293 29.460 -0.251 0.000 1.615 358 W HN 0.686 nan 8.180 nan 0.000 0.589 359 Y N 0.110 120.090 120.300 -0.533 0.000 2.462 359 Y HA 0.297 4.845 4.550 -0.003 0.000 0.253 359 Y C 1.196 177.037 175.900 -0.099 0.000 1.095 359 Y CA 0.157 58.050 58.100 -0.345 0.000 1.283 359 Y CB 0.510 38.651 38.460 -0.531 0.000 1.138 359 Y HN -0.148 nan 8.280 nan 0.000 0.522 360 S N 0.946 116.687 115.700 0.069 0.000 2.438 360 S HA 0.530 4.998 4.470 -0.002 0.000 0.293 360 S C 0.420 175.053 174.600 0.056 0.000 1.141 360 S CA -0.366 57.893 58.200 0.099 0.000 1.080 360 S CB 0.129 63.379 63.200 0.082 0.000 0.978 360 S HN 0.474 nan 8.310 nan 0.000 0.479 361 G N 4.760 113.575 108.800 0.025 0.000 2.636 361 G HA2 0.327 4.286 3.960 -0.002 0.000 0.246 361 G HA3 0.327 4.286 3.960 -0.002 0.000 0.246 361 G C -1.401 173.505 174.900 0.011 0.000 1.216 361 G CA -1.214 43.881 45.100 -0.009 0.000 0.854 361 G HN 0.613 nan 8.290 nan 0.000 0.572 362 P HA -0.095 nan 4.420 nan 0.000 0.225 362 P C 1.622 178.754 177.300 -0.280 0.000 1.148 362 P CA 1.431 64.238 63.100 -0.488 0.000 0.779 362 P CB 0.191 31.407 31.700 -0.807 0.000 0.780 363 S N -2.395 113.300 115.700 -0.007 0.000 2.562 363 S HA 0.002 4.470 4.470 -0.002 0.000 0.221 363 S C 1.008 175.706 174.600 0.163 0.000 0.975 363 S CA -0.350 57.932 58.200 0.138 0.000 0.918 363 S CB -1.086 62.215 63.200 0.168 0.000 0.772 363 S HN 0.015 nan 8.310 nan 0.000 0.531 364 N N 2.135 120.958 118.700 0.205 0.000 2.479 364 N HA 0.240 4.978 4.740 -0.002 0.000 0.257 364 N C -0.658 175.050 175.510 0.329 0.000 1.232 364 N CA 0.368 53.561 53.050 0.238 0.000 0.920 364 N CB 0.991 39.615 38.487 0.230 0.000 1.105 364 N HN 0.185 nan 8.380 nan 0.000 0.444 365 S N 2.576 118.409 115.700 0.222 0.000 2.605 365 S HA 0.341 4.810 4.470 -0.002 0.000 0.142 365 S C -2.942 171.740 174.600 0.137 0.000 1.452 365 S CA -0.987 57.353 58.200 0.235 0.000 1.240 365 S CB -0.012 63.321 63.200 0.221 0.000 1.538 365 S HN 0.526 nan 8.310 nan 0.000 0.394 366 P HA 0.452 nan 4.420 nan 0.000 0.281 366 P C 0.701 178.021 177.300 0.033 0.000 1.264 366 P CA -0.488 62.620 63.100 0.013 0.000 0.824 366 P CB 1.188 32.842 31.700 -0.077 0.000 1.092 367 A N 1.550 124.406 122.820 0.059 0.000 2.168 367 A HA -0.116 4.202 4.320 -0.002 0.000 0.215 367 A C 1.333 179.034 177.584 0.195 0.000 1.152 367 A CA 1.059 53.183 52.037 0.144 0.000 0.716 367 A CB -1.118 17.997 19.000 0.191 0.000 0.794 367 A HN 0.711 nan 8.150 nan 0.000 0.465 368 N N -0.184 118.529 118.700 0.021 0.000 2.251 368 N HA 0.177 4.915 4.740 -0.002 0.000 0.217 368 N C -0.359 175.128 175.510 -0.040 0.000 1.124 368 N CA -0.059 52.945 53.050 -0.077 0.000 0.843 368 N CB -0.052 38.120 38.487 -0.526 0.000 1.024 368 N HN 0.403 nan 8.380 nan 0.000 0.501 369 I N 0.148 120.642 120.570 -0.126 0.000 2.418 369 I HA 0.535 4.703 4.170 -0.002 0.000 0.287 369 I C 0.502 176.407 176.117 -0.354 0.000 1.008 369 I CA -0.924 60.168 61.300 -0.347 0.000 1.104 369 I CB 1.998 39.562 38.000 -0.727 0.000 1.264 369 I HN 0.076 nan 8.210 nan 0.000 0.438 370 G N 4.174 112.729 108.800 -0.408 0.000 3.302 370 G HA2 0.917 4.875 3.960 -0.002 0.000 0.170 370 G HA3 0.917 4.875 3.960 -0.002 0.000 0.170 370 G C -1.334 173.148 174.900 -0.697 0.000 1.119 370 G CA -0.400 44.377 45.100 -0.539 0.000 0.826 370 G HN 0.752 nan 8.290 nan 0.000 0.646 371 A N -0.974 121.652 122.820 -0.323 0.000 2.589 371 A HA 0.800 5.118 4.320 -0.002 0.000 0.296 371 A C -1.040 176.571 177.584 0.045 0.000 1.062 371 A CA -0.508 51.450 52.037 -0.132 0.000 0.686 371 A CB 1.769 20.737 19.000 -0.053 0.000 1.282 371 A HN 0.692 nan 8.150 nan 0.000 0.404 372 R N 0.897 121.457 120.500 0.099 0.000 2.621 372 R HA 0.598 4.936 4.340 -0.002 0.000 0.292 372 R C 0.026 176.413 176.300 0.144 0.000 0.969 372 R CA -0.168 56.017 56.100 0.141 0.000 0.887 372 R CB 1.982 32.399 30.300 0.196 0.000 1.180 372 R HN 1.157 nan 8.270 nan 0.000 0.450 373 G N 2.059 110.934 108.800 0.124 0.000 2.420 373 G HA2 0.484 4.443 3.960 -0.002 0.000 0.284 373 G HA3 0.484 4.443 3.960 -0.002 0.000 0.284 373 G C -0.540 174.454 174.900 0.157 0.000 1.177 373 G CA -0.361 44.810 45.100 0.119 0.000 0.841 373 G HN 0.494 nan 8.290 nan 0.000 0.527 374 V N -1.418 118.592 119.914 0.160 0.000 3.130 374 V HA 0.880 4.998 4.120 -0.002 0.000 0.310 374 V C 0.027 176.231 176.094 0.183 0.000 1.158 374 V CA -0.760 61.670 62.300 0.216 0.000 1.029 374 V CB 1.103 33.047 31.823 0.202 0.000 1.057 374 V HN 1.607 nan 8.190 nan 0.000 0.436 375 C N -0.180 119.271 119.300 0.251 0.000 3.320 375 C HA 0.706 5.165 4.460 -0.002 0.000 0.335 375 C C -0.646 174.516 174.990 0.286 0.000 1.430 375 C CA -0.491 58.646 59.018 0.198 0.000 1.271 375 C CB 0.984 28.802 27.740 0.130 0.000 1.609 375 C HN 0.967 nan 8.230 nan 0.000 0.457 376 D N 0.573 121.101 120.400 0.213 0.000 2.368 376 D HA 0.306 4.944 4.640 -0.002 0.000 0.240 376 D C -0.265 176.267 176.300 0.386 0.000 1.169 376 D CA 0.649 54.801 54.000 0.253 0.000 0.906 376 D CB 0.254 41.142 40.800 0.146 0.000 1.187 376 D HN 0.783 nan 8.370 nan 0.000 0.435 377 H N 0.904 120.144 119.070 0.283 0.000 2.668 377 H HA 0.348 4.903 4.556 -0.003 0.000 0.303 377 H C -1.099 174.305 175.328 0.127 0.000 1.074 377 H CA -0.643 55.592 56.048 0.311 0.000 1.406 377 H CB 0.233 30.064 29.762 0.114 0.000 1.442 377 H HN 0.063 nan 8.280 nan 0.000 0.482 378 L N 7.529 128.708 121.223 -0.074 0.000 2.262 378 L HA 0.423 4.761 4.340 -0.002 0.000 0.288 378 L C -1.223 175.460 176.870 -0.311 0.000 1.035 378 L CA -0.179 54.564 54.840 -0.161 0.000 0.820 378 L CB 0.013 42.033 42.059 -0.065 0.000 1.204 378 L HN 0.619 nan 8.230 nan 0.000 0.424 379 I N 6.162 126.555 120.570 -0.294 0.000 2.433 379 I HA 0.447 4.615 4.170 -0.002 0.000 0.292 379 I C -0.747 175.365 176.117 -0.008 0.000 1.001 379 I CA -0.649 60.562 61.300 -0.148 0.000 1.119 379 I CB 1.708 39.616 38.000 -0.154 0.000 1.289 379 I HN 0.476 nan 8.210 nan 0.000 0.438 380 L N 4.823 126.089 121.223 0.072 0.000 2.388 380 L HA 0.508 4.846 4.340 -0.002 0.000 0.264 380 L C 0.093 177.021 176.870 0.097 0.000 0.998 380 L CA -0.898 53.989 54.840 0.078 0.000 0.817 380 L CB 2.182 44.296 42.059 0.092 0.000 1.338 380 L HN 0.500 nan 8.230 nan 0.000 0.414 381 E N 0.000 120.244 120.200 0.073 0.000 2.725 381 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 381 E CA 0.000 56.439 56.400 0.065 0.000 0.976 381 E CB 0.000 29.727 29.700 0.045 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440