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 1yu3_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 WFYTSYSGSR DATA SEQUENCE AAYWNAGPSN SSANIGARGV CDHLIL 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 0.000 175.937 176.094 -0.262 0.000 1.182 5 V CA 0.000 62.166 62.300 -0.224 0.000 1.235 5 V CB 0.000 31.637 31.823 -0.310 0.000 1.184 6 Q N 3.768 123.415 119.800 -0.255 0.000 2.307 6 Q HA 0.724 5.064 4.340 0.000 0.000 0.262 6 Q C -1.228 174.627 176.000 -0.242 0.000 0.961 6 Q CA -0.469 55.244 55.803 -0.151 0.000 0.882 6 Q CB 2.555 31.261 28.738 -0.053 0.000 1.264 6 Q HN 0.634 nan 8.270 nan 0.000 0.446 7 F N 0.830 120.795 119.950 0.025 0.000 2.370 7 F HA 0.332 4.859 4.527 0.000 0.000 0.324 7 F C 0.776 176.586 175.800 0.016 0.000 1.116 7 F CA -0.747 57.272 58.000 0.033 0.000 1.123 7 F CB 0.690 39.725 39.000 0.057 0.000 1.238 7 F HN 0.297 nan 8.300 nan 0.000 0.536 8 R N 0.825 121.444 120.500 0.199 0.000 2.538 8 R HA 0.393 4.733 4.340 0.000 0.000 0.282 8 R C 0.156 176.497 176.300 0.067 0.000 1.009 8 R CA 0.356 56.491 56.100 0.059 0.000 1.063 8 R CB -0.354 29.939 30.300 -0.012 0.000 0.945 8 R HN 0.827 nan 8.270 nan 0.000 0.414 9 G N -0.085 108.712 108.800 -0.005 0.000 2.660 9 G HA2 0.714 4.674 3.960 0.000 0.000 0.294 9 G HA3 0.714 4.674 3.960 0.000 0.000 0.294 9 G C -1.099 173.766 174.900 -0.057 0.000 1.369 9 G CA -0.309 44.815 45.100 0.040 0.000 0.912 9 G HN 0.707 nan 8.290 nan 0.000 0.479 10 G N -1.092 107.726 108.800 0.029 0.000 2.550 10 G HA2 0.729 4.689 3.960 0.000 0.000 0.293 10 G HA3 0.729 4.689 3.960 0.000 0.000 0.293 10 G C -0.018 174.973 174.900 0.151 0.000 1.402 10 G CA 0.434 45.515 45.100 -0.031 0.000 0.784 10 G HN 1.311 nan 8.290 nan 0.000 0.482 11 T N -2.407 112.204 114.554 0.096 0.000 2.701 11 T HA 0.333 4.684 4.350 0.000 0.000 0.303 11 T C 1.573 176.407 174.700 0.223 0.000 1.030 11 T CA 1.057 63.231 62.100 0.123 0.000 1.010 11 T CB 0.677 69.580 68.868 0.059 0.000 1.007 11 T HN 0.399 nan 8.240 nan 0.000 0.532 12 T N 1.191 115.825 114.554 0.133 0.000 2.746 12 T HA -0.027 4.324 4.350 0.000 0.000 0.267 12 T C 2.427 177.202 174.700 0.125 0.000 1.039 12 T CA 1.370 63.538 62.100 0.113 0.000 1.142 12 T CB -0.948 67.945 68.868 0.041 0.000 0.866 12 T HN 0.789 nan 8.240 nan 0.000 0.444 13 A N 1.598 124.469 122.820 0.084 0.000 1.892 13 A HA -0.243 4.078 4.320 0.000 0.000 0.218 13 A C 2.285 179.912 177.584 0.071 0.000 1.188 13 A CA 1.863 53.939 52.037 0.064 0.000 0.631 13 A CB -0.786 18.238 19.000 0.040 0.000 0.822 13 A HN 0.569 nan 8.150 nan 0.000 0.447 14 Q N -1.660 118.175 119.800 0.057 0.000 2.124 14 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 14 Q C 1.968 177.977 176.000 0.015 0.000 0.977 14 Q CA 1.740 57.543 55.803 -0.000 0.000 0.850 14 Q CB -0.266 28.423 28.738 -0.083 0.000 0.901 14 Q HN 0.884 nan 8.270 nan 0.000 0.429 15 H N 0.012 119.122 119.070 0.067 0.000 2.389 15 H HA -0.034 4.523 4.556 0.000 0.000 0.299 15 H C 2.016 177.436 175.328 0.154 0.000 1.081 15 H CA 1.196 57.336 56.048 0.153 0.000 1.345 15 H CB -0.085 29.754 29.762 0.128 0.000 1.393 15 H HN 0.327 nan 8.280 nan 0.000 0.520 16 A N 0.133 123.071 122.820 0.197 0.000 1.997 16 A HA -0.228 4.092 4.320 0.000 0.000 0.221 16 A C 2.154 179.796 177.584 0.096 0.000 1.172 16 A CA 2.238 54.344 52.037 0.115 0.000 0.645 16 A CB -0.797 18.247 19.000 0.073 0.000 0.813 16 A HN 0.582 nan 8.150 nan 0.000 0.454 17 T N -4.986 109.636 114.554 0.113 0.000 3.129 17 T HA 0.442 4.792 4.350 0.000 0.000 0.267 17 T C -0.085 174.694 174.700 0.131 0.000 1.018 17 T CA -0.400 61.753 62.100 0.088 0.000 0.903 17 T CB -0.329 68.578 68.868 0.065 0.000 1.067 17 T HN 0.200 nan 8.240 nan 0.000 0.549 18 F N 2.574 122.525 119.950 0.002 0.000 2.420 18 F HA 0.618 5.146 4.527 0.000 0.000 0.342 18 F C -0.687 175.123 175.800 0.016 0.000 1.113 18 F CA -0.617 57.368 58.000 -0.026 0.000 1.059 18 F CB 1.821 40.764 39.000 -0.095 0.000 1.128 18 F HN -0.083 nan 8.300 nan 0.000 0.475 19 T N 5.622 119.684 114.554 -0.821 0.000 2.864 19 T HA 0.485 4.836 4.350 0.000 0.000 0.310 19 T C 0.361 174.366 174.700 -1.159 0.000 1.040 19 T CA -0.548 61.145 62.100 -0.679 0.000 0.977 19 T CB 0.754 69.439 68.868 -0.305 0.000 0.976 19 T HN 0.902 nan 8.240 nan 0.000 0.459 20 G N 1.929 109.985 108.800 -1.240 0.000 2.634 20 G HA2 0.552 4.512 3.960 0.000 0.000 0.255 20 G HA3 0.552 4.512 3.960 0.000 0.000 0.255 20 G C 0.263 174.976 174.900 -0.312 0.000 1.205 20 G CA -0.669 43.871 45.100 -0.933 0.000 0.884 20 G HN 0.944 nan 8.290 nan 0.000 0.549 21 A N -0.241 122.502 122.820 -0.128 0.000 2.425 21 A HA 0.579 4.899 4.320 0.000 0.000 0.242 21 A C 1.106 178.721 177.584 0.053 0.000 1.077 21 A CA 0.344 52.369 52.037 -0.021 0.000 0.781 21 A CB -0.132 18.878 19.000 0.018 0.000 1.020 21 A HN 2.008 nan 8.150 nan 0.000 0.494 22 A N 1.626 124.479 122.820 0.054 0.000 2.566 22 A HA 0.388 4.708 4.320 0.000 0.000 0.245 22 A C 1.097 178.735 177.584 0.090 0.000 1.056 22 A CA 0.609 52.693 52.037 0.079 0.000 0.757 22 A CB -0.550 18.481 19.000 0.053 0.000 0.979 22 A HN 1.250 nan 8.150 nan 0.000 0.508 23 R N -0.073 120.493 120.500 0.111 0.000 3.878 23 R HA -0.167 4.173 4.340 0.000 0.000 0.330 23 R C 0.066 176.442 176.300 0.126 0.000 1.186 23 R CA 1.314 57.473 56.100 0.098 0.000 0.885 23 R CB -1.895 28.444 30.300 0.065 0.000 1.377 23 R HN 0.926 nan 8.270 nan 0.000 0.523 24 E N 1.194 121.499 120.200 0.175 0.000 2.301 24 E HA 0.433 4.783 4.350 0.000 0.000 0.275 24 E C -0.495 176.271 176.600 0.277 0.000 1.030 24 E CA -0.487 56.039 56.400 0.210 0.000 0.852 24 E CB 0.784 30.593 29.700 0.182 0.000 1.060 24 E HN 0.195 nan 8.360 nan 0.000 0.401 25 I N 3.636 124.326 120.570 0.200 0.000 2.362 25 I HA 0.208 4.378 4.170 0.000 0.000 0.289 25 I C 0.131 176.329 176.117 0.135 0.000 0.994 25 I CA -0.344 61.003 61.300 0.079 0.000 1.158 25 I CB 1.812 39.666 38.000 -0.244 0.000 1.315 25 I HN 0.578 nan 8.210 nan 0.000 0.451 26 T N 3.022 117.741 114.554 0.276 0.000 2.927 26 T HA 0.729 5.079 4.350 0.000 0.000 0.286 26 T C -0.553 174.258 174.700 0.185 0.000 1.040 26 T CA -0.778 61.504 62.100 0.303 0.000 1.010 26 T CB 1.981 71.157 68.868 0.514 0.000 1.177 26 T HN 0.147 nan 8.240 nan 0.000 0.546 27 V N 2.000 122.040 119.914 0.210 0.000 2.378 27 V HA 0.356 4.476 4.120 0.000 0.000 0.288 27 V C -0.325 175.870 176.094 0.169 0.000 1.016 27 V CA -0.877 61.497 62.300 0.123 0.000 0.840 27 V CB 1.358 33.250 31.823 0.115 0.000 0.994 27 V HN 1.031 nan 8.190 nan 0.000 0.431 28 D N 3.790 124.183 120.400 -0.011 0.000 2.338 28 D HA 0.049 4.689 4.640 0.000 0.000 0.255 28 D C 1.387 177.704 176.300 0.028 0.000 1.237 28 D CA 0.237 54.202 54.000 -0.059 0.000 0.883 28 D CB 1.801 42.422 40.800 -0.298 0.000 1.087 28 D HN 0.724 nan 8.370 nan 0.000 0.485 29 T N 0.533 115.137 114.554 0.083 0.000 3.055 29 T HA -0.085 4.265 4.350 0.000 0.000 0.265 29 T C 1.102 175.824 174.700 0.036 0.000 1.111 29 T CA 0.393 62.526 62.100 0.056 0.000 1.118 29 T CB 0.243 69.145 68.868 0.057 0.000 0.909 29 T HN 0.202 nan 8.240 nan 0.000 0.501 30 D N 1.879 122.300 120.400 0.035 0.000 2.149 30 D HA 0.029 4.669 4.640 0.000 0.000 0.201 30 D C 2.059 178.365 176.300 0.010 0.000 0.972 30 D CA 1.026 55.040 54.000 0.023 0.000 0.835 30 D CB -0.004 40.812 40.800 0.025 0.000 0.966 30 D HN 0.469 nan 8.370 nan 0.000 0.476 31 K N -0.114 120.284 120.400 -0.003 0.000 2.323 31 K HA 0.081 4.401 4.320 0.000 0.000 0.197 31 K C -0.114 176.485 176.600 -0.003 0.000 1.043 31 K CA 0.002 56.283 56.287 -0.011 0.000 0.997 31 K CB 0.200 32.679 32.500 -0.034 0.000 0.807 31 K HN 0.025 nan 8.250 nan 0.000 0.497 32 N N 0.990 119.691 118.700 0.002 0.000 2.727 32 N HA -0.181 4.559 4.740 0.000 0.000 0.251 32 N C -0.917 174.593 175.510 0.001 0.000 1.040 32 N CA 0.667 53.723 53.050 0.010 0.000 0.712 32 N CB -0.647 37.850 38.487 0.018 0.000 0.912 32 N HN 0.135 nan 8.380 nan 0.000 0.545 33 T N -1.186 113.357 114.554 -0.018 0.000 2.865 33 T HA 0.579 4.929 4.350 0.000 0.000 0.294 33 T C -0.354 174.317 174.700 -0.048 0.000 1.119 33 T CA -0.580 61.504 62.100 -0.028 0.000 1.007 33 T CB 1.513 70.361 68.868 -0.033 0.000 1.225 33 T HN -0.049 nan 8.240 nan 0.000 0.515 34 V N 2.592 122.473 119.914 -0.054 0.000 2.649 34 V HA 0.444 4.564 4.120 0.000 0.000 0.292 34 V C -0.167 175.877 176.094 -0.082 0.000 1.055 34 V CA -0.246 62.009 62.300 -0.075 0.000 1.023 34 V CB 1.470 33.237 31.823 -0.094 0.000 0.992 34 V HN 0.667 nan 8.190 nan 0.000 0.480 35 V N 5.387 125.256 119.914 -0.074 0.000 2.409 35 V HA 0.390 4.510 4.120 0.000 0.000 0.291 35 V C -0.100 175.907 176.094 -0.146 0.000 1.020 35 V CA -0.635 61.588 62.300 -0.128 0.000 0.848 35 V CB 1.647 33.364 31.823 -0.176 0.000 0.990 35 V HN 0.595 nan 8.190 nan 0.000 0.430 36 V N 4.733 124.570 119.914 -0.129 0.000 2.686 36 V HA 0.444 4.564 4.120 0.000 0.000 0.295 36 V C -0.036 175.971 176.094 -0.144 0.000 1.057 36 V CA -0.472 61.803 62.300 -0.042 0.000 1.012 36 V CB 1.025 32.869 31.823 0.036 0.000 1.006 36 V HN 0.803 nan 8.190 nan 0.000 0.477 37 H N 3.032 122.218 119.070 0.194 0.000 2.679 37 H HA 0.377 4.933 4.556 0.000 0.000 0.367 37 H C -0.380 175.057 175.328 0.182 0.000 1.162 37 H CA -0.550 55.607 56.048 0.182 0.000 1.181 37 H CB 2.445 32.270 29.762 0.106 0.000 1.693 37 H HN 0.859 nan 8.280 nan 0.000 0.538 38 D N -0.297 120.292 120.400 0.314 0.000 2.500 38 D HA 0.090 4.730 4.640 0.000 0.000 0.217 38 D C 1.333 177.711 176.300 0.130 0.000 1.159 38 D CA 0.285 54.418 54.000 0.223 0.000 0.828 38 D CB 0.416 41.403 40.800 0.311 0.000 1.039 38 D HN 0.896 nan 8.370 nan 0.000 0.512 39 G N -0.025 108.832 108.800 0.095 0.000 2.153 39 G HA2 -0.164 3.796 3.960 0.000 0.000 0.252 39 G HA3 -0.164 3.796 3.960 0.000 0.000 0.252 39 G C 0.818 175.719 174.900 0.002 0.000 0.994 39 G CA 0.519 45.627 45.100 0.014 0.000 0.698 39 G HN 0.990 nan 8.290 nan 0.000 0.521 40 A N -1.995 120.841 122.820 0.026 0.000 1.704 40 A HA 0.564 4.884 4.320 0.000 0.000 0.211 40 A C 0.943 178.522 177.584 -0.008 0.000 1.792 40 A CA 1.490 53.535 52.037 0.014 0.000 1.264 40 A CB 0.263 19.291 19.000 0.046 0.000 1.235 40 A HN 0.827 nan 8.150 nan 0.000 0.440 41 T N 2.558 117.105 114.554 -0.010 0.000 2.723 41 T HA 0.559 4.910 4.350 0.000 0.000 0.297 41 T C 0.306 174.924 174.700 -0.137 0.000 0.925 41 T CA 0.376 62.408 62.100 -0.113 0.000 1.030 41 T CB 0.904 69.591 68.868 -0.303 0.000 0.905 41 T HN 0.696 nan 8.240 nan 0.000 0.502 42 A N 2.710 125.472 122.820 -0.095 0.000 2.511 42 A HA 0.521 4.842 4.320 0.000 0.000 0.242 42 A C 1.636 179.188 177.584 -0.053 0.000 1.069 42 A CA 0.274 52.277 52.037 -0.057 0.000 0.763 42 A CB -0.681 18.300 19.000 -0.032 0.000 1.001 42 A HN 1.545 nan 8.150 nan 0.000 0.498 43 G N 1.339 110.173 108.800 0.057 0.000 2.205 43 G HA2 0.121 4.082 3.960 0.000 0.000 0.261 43 G HA3 0.121 4.082 3.960 0.000 0.000 0.261 43 G C 1.835 176.713 174.900 -0.036 0.000 0.980 43 G CA 0.809 45.963 45.100 0.089 0.000 0.632 43 G HN 2.991 nan 8.290 nan 0.000 0.533 44 G N -0.637 108.049 108.800 -0.191 0.000 2.591 44 G HA2 0.049 4.009 3.960 0.000 0.000 0.278 44 G HA3 0.049 4.009 3.960 0.000 0.000 0.278 44 G C -0.105 174.364 174.900 -0.719 0.000 1.293 44 G CA 0.308 45.098 45.100 -0.518 0.000 0.930 44 G HN 1.346 nan 8.290 nan 0.000 0.562 45 F N 1.301 121.126 119.950 -0.209 0.000 2.552 45 F HA 0.494 5.021 4.527 0.001 0.000 0.369 45 F C -2.024 173.690 175.800 -0.144 0.000 1.112 45 F CA -1.629 56.292 58.000 -0.131 0.000 1.129 45 F CB 2.118 41.060 39.000 -0.098 0.000 1.360 45 F HN 0.149 nan 8.300 nan 0.000 0.473 46 P HA 0.159 nan 4.420 nan 0.000 0.271 46 P C -0.394 176.901 177.300 -0.009 0.000 1.216 46 P CA 0.026 63.094 63.100 -0.053 0.000 0.776 46 P CB 0.882 32.535 31.700 -0.078 0.000 0.881 47 L N 1.421 122.630 121.223 -0.023 0.000 2.352 47 L HA 0.638 4.978 4.340 0.000 0.000 0.269 47 L C 0.697 177.561 176.870 -0.011 0.000 1.034 47 L CA -1.270 53.563 54.840 -0.011 0.000 0.806 47 L CB 1.125 43.174 42.059 -0.017 0.000 1.244 47 L HN 0.321 nan 8.230 nan 0.000 0.447 48 A N 2.150 124.968 122.820 -0.004 0.000 2.409 48 A HA 0.385 4.706 4.320 0.000 0.000 0.262 48 A C 0.044 177.633 177.584 0.008 0.000 1.113 48 A CA -0.320 51.715 52.037 -0.003 0.000 0.790 48 A CB 0.131 19.125 19.000 -0.009 0.000 1.046 48 A HN 0.748 nan 8.150 nan 0.000 0.496 49 R N 0.710 121.217 120.500 0.013 0.000 2.539 49 R HA 0.094 4.434 4.340 0.000 0.000 0.275 49 R C 1.236 177.568 176.300 0.054 0.000 1.077 49 R CA -0.430 55.694 56.100 0.039 0.000 1.097 49 R CB 0.368 30.689 30.300 0.035 0.000 1.018 49 R HN 0.972 nan 8.270 nan 0.000 0.483 50 H N 2.637 121.712 119.070 0.009 0.000 2.387 50 H HA -0.176 4.380 4.556 0.001 0.000 0.299 50 H C 0.510 175.849 175.328 0.019 0.000 1.099 50 H CA 1.852 57.908 56.048 0.014 0.000 1.315 50 H CB 0.450 30.221 29.762 0.015 0.000 1.380 50 H HN 0.615 nan 8.280 nan 0.000 0.513 51 D N 0.748 121.224 120.400 0.126 0.000 2.228 51 D HA -0.140 4.500 4.640 0.000 0.000 0.203 51 D C 2.382 178.675 176.300 -0.012 0.000 0.988 51 D CA 0.552 54.601 54.000 0.081 0.000 0.864 51 D CB -0.144 40.705 40.800 0.082 0.000 0.928 51 D HN 0.431 nan 8.370 nan 0.000 0.469 52 L N 0.461 121.663 121.223 -0.036 0.000 2.376 52 L HA -0.069 4.271 4.340 0.000 0.000 0.219 52 L C 1.991 178.815 176.870 -0.076 0.000 1.133 52 L CA 0.395 55.211 54.840 -0.041 0.000 0.816 52 L CB 0.099 42.144 42.059 -0.024 0.000 0.933 52 L HN -0.003 nan 8.230 nan 0.000 0.449 53 V N -4.414 115.399 119.914 -0.169 0.000 3.542 53 V HA 0.125 4.246 4.120 0.000 0.000 0.296 53 V C 0.951 176.939 176.094 -0.176 0.000 1.364 53 V CA -0.511 61.681 62.300 -0.180 0.000 1.118 53 V CB -0.529 31.162 31.823 -0.220 0.000 0.972 53 V HN 0.138 nan 8.190 nan 0.000 0.430 54 K N 2.184 122.497 120.400 -0.146 0.000 2.524 54 K HA 0.140 4.460 4.320 0.000 0.000 0.279 54 K C 1.343 177.953 176.600 0.017 0.000 0.993 54 K CA 1.432 57.700 56.287 -0.032 0.000 1.030 54 K CB 0.120 32.638 32.500 0.031 0.000 0.891 54 K HN 0.897 nan 8.250 nan 0.000 0.488 55 T N -0.849 113.739 114.554 0.058 0.000 6.974 55 T HA -0.265 4.085 4.350 0.000 0.000 0.287 55 T C 0.214 174.979 174.700 0.108 0.000 2.146 55 T CA 0.596 62.743 62.100 0.078 0.000 3.451 55 T CB -2.138 66.766 68.868 0.061 0.000 1.630 55 T HN 0.854 nan 8.240 nan 0.000 1.173 56 A N 0.786 123.658 122.820 0.086 0.000 2.587 56 A HA 0.517 4.837 4.320 0.000 0.000 0.233 56 A C -0.129 177.593 177.584 0.229 0.000 1.049 56 A CA 0.727 52.830 52.037 0.111 0.000 0.754 56 A CB -0.174 18.853 19.000 0.044 0.000 0.977 56 A HN 1.531 nan 8.150 nan 0.000 0.509 57 F N 2.519 122.487 119.950 0.030 0.000 2.915 57 F HA 0.581 5.108 4.527 0.000 0.000 0.350 57 F C -1.117 174.699 175.800 0.027 0.000 1.248 57 F CA -0.786 57.236 58.000 0.037 0.000 1.084 57 F CB 1.076 40.104 39.000 0.047 0.000 1.391 57 F HN 0.423 nan 8.300 nan 0.000 0.548 58 I N 6.220 126.574 120.570 -0.360 0.000 2.465 58 I HA 0.449 4.620 4.170 0.000 0.000 0.291 58 I C -0.880 174.992 176.117 -0.409 0.000 1.014 58 I CA -0.636 60.494 61.300 -0.283 0.000 1.093 58 I CB 2.062 39.985 38.000 -0.128 0.000 1.267 58 I HN 0.435 nan 8.210 nan 0.000 0.431 59 K N 3.814 124.020 120.400 -0.323 0.000 2.267 59 K HA 0.663 4.984 4.320 0.000 0.000 0.246 59 K C 0.547 177.054 176.600 -0.154 0.000 0.954 59 K CA -0.785 55.333 56.287 -0.282 0.000 0.824 59 K CB 2.284 34.606 32.500 -0.297 0.000 1.167 59 K HN 0.632 nan 8.250 nan 0.000 0.431 60 A N 1.057 123.800 122.820 -0.129 0.000 1.902 60 A HA -0.134 4.186 4.320 0.000 0.000 0.217 60 A C 0.558 178.101 177.584 -0.068 0.000 1.181 60 A CA 1.667 53.654 52.037 -0.083 0.000 0.623 60 A CB -0.197 18.761 19.000 -0.070 0.000 0.818 60 A HN 0.729 nan 8.150 nan 0.000 0.443 61 D N -1.028 119.323 120.400 -0.083 0.000 2.461 61 D HA 0.328 4.969 4.640 0.000 0.000 0.240 61 D C 0.416 176.684 176.300 -0.053 0.000 1.094 61 D CA -0.359 53.607 54.000 -0.057 0.000 0.868 61 D CB 0.779 41.543 40.800 -0.060 0.000 1.062 61 D HN 0.181 nan 8.370 nan 0.000 0.530 62 K N 0.916 121.312 120.400 -0.008 0.000 2.486 62 K HA -0.023 4.297 4.320 0.000 0.000 0.194 62 K C 1.368 178.042 176.600 0.125 0.000 1.033 62 K CA 0.453 56.764 56.287 0.040 0.000 1.004 62 K CB 0.256 32.784 32.500 0.047 0.000 0.798 62 K HN 0.330 nan 8.250 nan 0.000 0.495 63 S N -0.309 115.456 115.700 0.108 0.000 2.556 63 S HA 0.275 4.745 4.470 0.000 0.000 0.216 63 S C 0.436 175.179 174.600 0.238 0.000 0.970 63 S CA -0.524 57.802 58.200 0.209 0.000 0.912 63 S CB 0.347 63.632 63.200 0.142 0.000 0.790 63 S HN 0.165 nan 8.310 nan 0.000 0.504 64 A N 0.508 123.289 122.820 -0.066 0.000 2.479 64 A HA 0.771 5.092 4.320 0.000 0.000 0.296 64 A C -0.235 176.738 177.584 -1.018 0.000 1.121 64 A CA -0.687 51.062 52.037 -0.479 0.000 0.743 64 A CB 1.266 20.127 19.000 -0.231 0.000 1.323 64 A HN 0.465 nan 8.150 nan 0.000 0.415 65 V N 0.978 120.027 119.914 -1.441 0.000 3.032 65 V HA 0.305 4.426 4.120 0.000 0.000 0.307 65 V C 1.517 177.318 176.094 -0.488 0.000 1.097 65 V CA 0.998 62.793 62.300 -0.842 0.000 1.191 65 V CB 1.319 32.973 31.823 -0.282 0.000 0.964 65 V HN 1.496 nan 8.190 nan 0.000 0.494 66 A N 5.274 127.751 122.820 -0.571 0.000 2.209 66 A HA 0.235 4.555 4.320 0.000 0.000 0.212 66 A C 0.370 177.409 177.584 -0.910 0.000 1.158 66 A CA 0.651 52.203 52.037 -0.808 0.000 0.742 66 A CB -0.454 17.987 19.000 -0.932 0.000 0.790 66 A HN 0.665 nan 8.150 nan 0.000 0.472 67 F N -1.806 118.094 119.950 -0.083 0.000 2.593 67 F HA 0.567 5.094 4.527 0.000 0.000 0.320 67 F C 0.127 175.867 175.800 -0.101 0.000 1.060 67 F CA -0.880 57.062 58.000 -0.096 0.000 0.940 67 F CB 1.639 40.591 39.000 -0.080 0.000 1.268 67 F HN -0.289 nan 8.300 nan 0.000 0.475 68 T N 1.120 115.720 114.554 0.075 0.000 2.807 68 T HA 0.356 4.706 4.350 0.000 0.000 0.279 68 T C -0.376 174.301 174.700 -0.039 0.000 0.993 68 T CA -0.797 61.298 62.100 -0.007 0.000 0.970 68 T CB 1.472 70.319 68.868 -0.035 0.000 0.950 68 T HN 0.485 nan 8.240 nan 0.000 0.441 69 R N 2.049 122.505 120.500 -0.073 0.000 2.370 69 R HA 0.182 4.523 4.340 0.000 0.000 0.309 69 R C 1.088 177.331 176.300 -0.095 0.000 1.059 69 R CA 0.231 56.261 56.100 -0.116 0.000 0.981 69 R CB 0.281 30.500 30.300 -0.135 0.000 0.972 69 R HN 0.889 nan 8.270 nan 0.000 0.437 70 T N 0.043 114.540 114.554 -0.096 0.000 3.001 70 T HA 0.319 4.669 4.350 0.000 0.000 0.251 70 T C 0.710 175.369 174.700 -0.067 0.000 1.040 70 T CA 0.183 62.240 62.100 -0.072 0.000 0.985 70 T CB 0.825 69.656 68.868 -0.063 0.000 1.011 70 T HN 0.611 nan 8.240 nan 0.000 0.509 71 G N 0.361 109.114 108.800 -0.079 0.000 2.488 71 G HA2 0.360 4.320 3.960 0.000 0.000 0.301 71 G HA3 0.360 4.320 3.960 0.000 0.000 0.301 71 G C -0.470 174.393 174.900 -0.063 0.000 1.339 71 G CA -0.599 44.464 45.100 -0.062 0.000 0.803 71 G HN -0.106 nan 8.290 nan 0.000 0.482 72 N N -0.213 118.465 118.700 -0.037 0.000 2.094 72 N HA -0.074 4.667 4.740 0.000 0.000 0.191 72 N C 1.802 177.340 175.510 0.047 0.000 1.023 72 N CA 1.979 55.019 53.050 -0.016 0.000 0.857 72 N CB -0.027 38.458 38.487 -0.003 0.000 1.013 72 N HN 0.761 nan 8.380 nan 0.000 0.426 73 A N -0.954 121.887 122.820 0.035 0.000 2.571 73 A HA 0.284 4.604 4.320 0.000 0.000 0.274 73 A C 0.246 177.783 177.584 -0.078 0.000 1.196 73 A CA -0.079 51.983 52.037 0.041 0.000 0.957 73 A CB 0.007 19.033 19.000 0.043 0.000 1.150 73 A HN 0.261 nan 8.150 nan 0.000 0.539 74 T N -3.029 111.462 114.554 -0.104 0.000 2.906 74 T HA 0.841 5.191 4.350 0.000 0.000 0.295 74 T C -0.556 174.039 174.700 -0.175 0.000 1.061 74 T CA -0.140 61.883 62.100 -0.129 0.000 1.000 74 T CB 1.880 70.697 68.868 -0.084 0.000 1.103 74 T HN 1.319 nan 8.240 nan 0.000 0.486 75 A N 1.110 123.824 122.820 -0.177 0.000 2.610 75 A HA 0.840 5.161 4.320 0.000 0.000 0.291 75 A C -0.758 176.758 177.584 -0.112 0.000 1.086 75 A CA -0.904 51.029 52.037 -0.173 0.000 0.677 75 A CB 1.535 20.358 19.000 -0.294 0.000 1.278 75 A HN 0.928 nan 8.150 nan 0.000 0.414 76 S N -0.078 115.586 115.700 -0.061 0.000 2.548 76 S HA 0.629 5.100 4.470 0.000 0.000 0.286 76 S C -0.709 173.912 174.600 0.034 0.000 1.098 76 S CA -0.385 57.790 58.200 -0.041 0.000 0.930 76 S CB 1.544 64.716 63.200 -0.046 0.000 1.070 76 S HN 0.790 nan 8.310 nan 0.000 0.480 77 I N 2.263 122.809 120.570 -0.039 0.000 2.428 77 I HA 0.291 4.461 4.170 0.000 0.000 0.289 77 I C -0.121 175.901 176.117 -0.159 0.000 1.019 77 I CA -0.451 60.811 61.300 -0.063 0.000 1.351 77 I CB 0.578 38.392 38.000 -0.310 0.000 1.412 77 I HN 0.511 nan 8.210 nan 0.000 0.513 78 K N 5.745 126.048 120.400 -0.161 0.000 2.295 78 K HA 0.374 4.695 4.320 0.000 0.000 0.270 78 K C -0.030 176.529 176.600 -0.069 0.000 1.011 78 K CA -0.489 55.727 56.287 -0.118 0.000 0.953 78 K CB 0.826 33.237 32.500 -0.148 0.000 0.956 78 K HN 0.719 nan 8.250 nan 0.000 0.477 79 A N 1.347 124.152 122.820 -0.027 0.000 2.565 79 A HA 0.316 4.636 4.320 0.000 0.000 0.237 79 A C 1.201 178.778 177.584 -0.011 0.000 1.053 79 A CA 0.927 52.972 52.037 0.013 0.000 0.755 79 A CB -0.639 18.365 19.000 0.006 0.000 0.980 79 A HN 0.952 nan 8.150 nan 0.000 0.506 80 G N 1.674 110.483 108.800 0.015 0.000 2.175 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 80 G C 0.308 175.180 174.900 -0.046 0.000 0.982 80 G CA 0.338 45.425 45.100 -0.020 0.000 0.641 80 G HN 1.278 nan 8.290 nan 0.000 0.527 81 T N 1.464 116.011 114.554 -0.012 0.000 2.761 81 T HA 0.595 4.945 4.350 0.000 0.000 0.296 81 T C 0.443 175.165 174.700 0.038 0.000 0.934 81 T CA 0.229 62.291 62.100 -0.063 0.000 1.091 81 T CB 1.324 70.154 68.868 -0.063 0.000 0.896 81 T HN 0.341 nan 8.240 nan 0.000 0.515 82 I N 3.432 123.957 120.570 -0.075 0.000 2.378 82 I HA 0.519 4.689 4.170 0.000 0.000 0.291 82 I C -0.534 175.590 176.117 0.012 0.000 0.992 82 I CA -0.989 60.298 61.300 -0.022 0.000 1.154 82 I CB 1.798 39.774 38.000 -0.041 0.000 1.315 82 I HN 0.275 nan 8.210 nan 0.000 0.448 83 V N 4.929 124.909 119.914 0.110 0.000 2.638 83 V HA 0.335 4.455 4.120 0.000 0.000 0.306 83 V C -0.165 176.029 176.094 0.167 0.000 1.052 83 V CA -0.773 61.660 62.300 0.221 0.000 0.885 83 V CB 2.044 34.072 31.823 0.343 0.000 0.999 83 V HN 0.641 nan 8.190 nan 0.000 0.424 84 E N 3.003 123.307 120.200 0.174 0.000 2.229 84 E HA 0.492 4.843 4.350 0.000 0.000 0.283 84 E C -1.404 175.295 176.600 0.164 0.000 1.030 84 E CA 0.004 56.501 56.400 0.162 0.000 0.836 84 E CB 1.721 31.497 29.700 0.125 0.000 1.068 84 E HN 0.601 nan 8.360 nan 0.000 0.401 85 V N 5.827 125.834 119.914 0.155 0.000 2.697 85 V HA 0.236 4.357 4.120 0.000 0.000 0.300 85 V C -0.314 175.844 176.094 0.108 0.000 1.115 85 V CA -0.431 61.948 62.300 0.131 0.000 0.912 85 V CB 1.474 33.371 31.823 0.124 0.000 1.024 85 V HN 0.897 nan 8.190 nan 0.000 0.431 86 N N 4.595 123.356 118.700 0.102 0.000 2.721 86 N HA -0.157 4.583 4.740 0.000 0.000 0.249 86 N C 1.043 176.564 175.510 0.018 0.000 1.072 86 N CA 2.109 55.200 53.050 0.067 0.000 0.710 86 N CB -1.124 37.401 38.487 0.062 0.000 0.993 86 N HN 2.364 nan 8.380 nan 0.000 0.547 87 G N -1.966 106.848 108.800 0.023 0.000 2.199 87 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 87 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 87 G C 0.081 174.789 174.900 -0.319 0.000 0.982 87 G CA 0.734 45.667 45.100 -0.278 0.000 0.632 87 G HN 0.630 nan 8.290 nan 0.000 0.529 88 K N -0.187 120.190 120.400 -0.038 0.000 2.095 88 K HA 0.703 5.023 4.320 0.000 0.000 0.252 88 K C -0.161 176.499 176.600 0.099 0.000 0.977 88 K CA -0.853 55.437 56.287 0.005 0.000 0.900 88 K CB 2.192 34.695 32.500 0.006 0.000 1.060 88 K HN 0.174 nan 8.250 nan 0.000 0.449 89 L N 2.381 123.647 121.223 0.073 0.000 2.265 89 L HA 0.322 4.662 4.340 0.000 0.000 0.288 89 L C -1.255 175.617 176.870 0.002 0.000 1.058 89 L CA -0.680 54.196 54.840 0.060 0.000 0.809 89 L CB 0.858 42.944 42.059 0.045 0.000 1.179 89 L HN 0.260 nan 8.230 nan 0.000 0.429 90 V N 5.622 125.531 119.914 -0.008 0.000 2.487 90 V HA 0.468 4.588 4.120 0.000 0.000 0.298 90 V C -0.409 175.576 176.094 -0.182 0.000 1.028 90 V CA -0.438 61.798 62.300 -0.107 0.000 0.860 90 V CB 1.700 33.488 31.823 -0.059 0.000 0.991 90 V HN 0.913 nan 8.190 nan 0.000 0.427 91 Q N 3.614 123.192 119.800 -0.370 0.000 2.544 91 Q HA 0.782 5.122 4.340 0.000 0.000 0.291 91 Q C -2.027 173.580 176.000 -0.655 0.000 1.068 91 Q CA -0.866 54.735 55.803 -0.337 0.000 0.785 91 Q CB 2.730 31.392 28.738 -0.127 0.000 1.481 91 Q HN 0.443 nan 8.270 nan 0.000 0.430 92 F N 0.718 120.662 119.950 -0.011 0.000 2.539 92 F HA 0.325 4.852 4.527 0.000 0.000 0.328 92 F C 0.486 176.273 175.800 -0.022 0.000 1.148 92 F CA -0.697 57.298 58.000 -0.009 0.000 0.940 92 F CB 2.493 41.492 39.000 -0.002 0.000 1.194 92 F HN 0.791 nan 8.300 nan 0.000 0.438 93 T N -0.793 113.823 114.554 0.104 0.000 3.086 93 T HA 0.682 5.032 4.350 0.000 0.000 0.250 93 T C 0.329 175.064 174.700 0.058 0.000 1.074 93 T CA 0.154 62.287 62.100 0.054 0.000 0.988 93 T CB 0.165 69.043 68.868 0.016 0.000 0.988 93 T HN 0.578 nan 8.240 nan 0.000 0.530 94 A N 0.686 123.563 122.820 0.094 0.000 2.587 94 A HA 0.600 4.920 4.320 0.000 0.000 0.293 94 A C -1.509 176.118 177.584 0.071 0.000 1.087 94 A CA -0.932 51.144 52.037 0.064 0.000 0.692 94 A CB 0.940 19.971 19.000 0.052 0.000 1.291 94 A HN 0.140 nan 8.150 nan 0.000 0.407 95 D N 1.985 122.400 120.400 0.024 0.000 2.502 95 D HA 0.326 4.966 4.640 0.000 0.000 0.249 95 D C -0.147 176.156 176.300 0.005 0.000 1.188 95 D CA 1.498 55.495 54.000 -0.005 0.000 0.890 95 D CB 0.354 41.143 40.800 -0.019 0.000 1.140 95 D HN 0.350 nan 8.370 nan 0.000 0.505 96 T N 1.614 116.150 114.554 -0.030 0.000 2.812 96 T HA 0.588 4.938 4.350 0.000 0.000 0.282 96 T C 0.146 174.809 174.700 -0.061 0.000 0.990 96 T CA -0.766 61.333 62.100 -0.003 0.000 0.960 96 T CB 1.552 70.491 68.868 0.120 0.000 0.948 96 T HN 0.370 nan 8.240 nan 0.000 0.438 97 A N 3.763 126.570 122.820 -0.023 0.000 2.540 97 A HA 0.371 4.691 4.320 0.000 0.000 0.239 97 A C 0.239 177.792 177.584 -0.052 0.000 1.061 97 A CA -0.039 51.975 52.037 -0.038 0.000 0.758 97 A CB -0.438 18.549 19.000 -0.021 0.000 0.991 97 A HN 0.866 nan 8.150 nan 0.000 0.502 98 I N 2.420 122.944 120.570 -0.076 0.000 2.352 98 I HA 0.094 4.265 4.170 0.000 0.000 0.290 98 I C 0.574 176.656 176.117 -0.059 0.000 1.036 98 I CA -0.005 61.246 61.300 -0.081 0.000 1.336 98 I CB 1.099 39.026 38.000 -0.122 0.000 1.407 98 I HN 0.596 nan 8.210 nan 0.000 0.497 99 T N 7.855 122.389 114.554 -0.034 0.000 2.829 99 T HA 0.167 4.518 4.350 0.000 0.000 0.293 99 T C 0.255 174.931 174.700 -0.041 0.000 0.970 99 T CA -0.088 61.997 62.100 -0.025 0.000 1.168 99 T CB 0.051 68.920 68.868 0.001 0.000 0.911 99 T HN 0.292 nan 8.240 nan 0.000 0.535 100 M N 5.249 124.815 119.600 -0.057 0.000 2.423 100 M HA 0.419 4.900 4.480 0.000 0.000 0.335 100 M C -1.768 174.479 176.300 -0.089 0.000 1.177 100 M CA -2.653 52.592 55.300 -0.091 0.000 1.038 100 M CB 0.866 33.390 32.600 -0.126 0.000 1.641 100 M HN 0.412 nan 8.290 nan 0.000 0.455 101 P HA 0.482 nan 4.420 nan 0.000 0.297 101 P C -1.135 176.082 177.300 -0.138 0.000 1.307 101 P CA -0.646 62.402 63.100 -0.087 0.000 0.773 101 P CB 0.336 32.011 31.700 -0.042 0.000 1.265 102 A N 0.345 123.114 122.820 -0.085 0.000 2.524 102 A HA 0.331 4.651 4.320 0.000 0.000 0.250 102 A C 0.222 177.711 177.584 -0.159 0.000 1.078 102 A CA -0.080 51.899 52.037 -0.097 0.000 0.761 102 A CB -1.051 17.931 19.000 -0.031 0.000 1.012 102 A HN 0.426 nan 8.150 nan 0.000 0.500 103 L N 2.712 123.755 121.223 -0.300 0.000 2.309 103 L HA 0.492 4.832 4.340 0.000 0.000 0.282 103 L C 0.116 176.841 176.870 -0.242 0.000 1.036 103 L CA -0.291 54.225 54.840 -0.540 0.000 0.806 103 L CB 1.880 43.148 42.059 -1.318 0.000 1.220 103 L HN 0.684 nan 8.230 nan 0.000 0.429 104 T N 1.391 115.974 114.554 0.049 0.000 2.807 104 T HA 0.555 4.906 4.350 0.000 0.000 0.279 104 T C 0.150 175.063 174.700 0.355 0.000 0.993 104 T CA -0.655 61.562 62.100 0.195 0.000 0.970 104 T CB 1.770 70.734 68.868 0.160 0.000 0.950 104 T HN 0.689 nan 8.240 nan 0.000 0.441 105 A N 1.736 124.736 122.820 0.301 0.000 2.584 105 A HA 0.462 4.782 4.320 0.000 0.000 0.239 105 A C 1.517 178.983 177.584 -0.196 0.000 1.043 105 A CA 0.550 52.633 52.037 0.077 0.000 0.756 105 A CB -1.015 17.962 19.000 -0.038 0.000 0.963 105 A HN 1.980 nan 8.150 nan 0.000 0.511 106 G N 2.486 111.081 108.800 -0.341 0.000 2.225 106 G HA2 -0.100 3.860 3.960 0.000 0.000 0.264 106 G HA3 -0.100 3.860 3.960 0.000 0.000 0.264 106 G C 0.144 175.034 174.900 -0.016 0.000 1.060 106 G CA 0.438 45.315 45.100 -0.371 0.000 0.833 106 G HN 1.389 nan 8.290 nan 0.000 0.498 107 T N 0.523 115.028 114.554 -0.082 0.000 2.876 107 T HA 0.538 4.888 4.350 0.000 0.000 0.289 107 T C -0.600 173.986 174.700 -0.189 0.000 1.014 107 T CA -0.748 61.293 62.100 -0.097 0.000 0.986 107 T CB 2.030 70.802 68.868 -0.160 0.000 1.021 107 T HN 0.181 nan 8.240 nan 0.000 0.458 108 D N 1.366 121.698 120.400 -0.113 0.000 2.255 108 D HA 0.364 5.004 4.640 0.000 0.000 0.249 108 D C -0.788 175.342 176.300 -0.282 0.000 1.078 108 D CA 0.092 54.111 54.000 0.032 0.000 0.896 108 D CB 1.121 42.027 40.800 0.177 0.000 1.194 108 D HN 0.429 nan 8.370 nan 0.000 0.429 109 Y N -0.221 120.032 120.300 -0.077 0.000 2.499 109 Y HA 0.504 5.054 4.550 0.000 0.000 0.347 109 Y C 0.213 175.782 175.900 -0.552 0.000 0.987 109 Y CA -1.100 56.770 58.100 -0.384 0.000 1.044 109 Y CB 1.887 39.805 38.460 -0.904 0.000 1.245 109 Y HN 0.361 nan 8.280 nan 0.000 0.461 110 A N 3.166 125.597 122.820 -0.649 0.000 2.317 110 A HA 0.767 5.087 4.320 0.000 0.000 0.327 110 A C -0.940 176.270 177.584 -0.623 0.000 1.178 110 A CA -0.626 50.856 52.037 -0.926 0.000 0.817 110 A CB 0.278 18.376 19.000 -1.504 0.000 1.189 110 A HN 0.734 nan 8.150 nan 0.000 0.489 111 I N 2.122 122.271 120.570 -0.703 0.000 2.336 111 I HA 0.324 4.494 4.170 0.000 0.000 0.292 111 I C -1.148 174.645 176.117 -0.539 0.000 0.991 111 I CA -0.186 60.801 61.300 -0.522 0.000 1.227 111 I CB 0.923 38.505 38.000 -0.697 0.000 1.366 111 I HN 0.620 nan 8.210 nan 0.000 0.466 112 Y N 4.848 125.024 120.300 -0.208 0.000 2.393 112 Y HA 0.497 5.048 4.550 0.000 0.000 0.341 112 Y C -0.109 175.742 175.900 -0.081 0.000 0.988 112 Y CA -0.997 57.015 58.100 -0.148 0.000 1.078 112 Y CB 1.838 40.185 38.460 -0.189 0.000 1.203 112 Y HN 0.142 nan 8.280 nan 0.000 0.453 113 V N 3.527 123.527 119.914 0.143 0.000 2.383 113 V HA 0.276 4.397 4.120 0.000 0.000 0.275 113 V C -0.200 175.969 176.094 0.124 0.000 1.036 113 V CA -0.730 61.686 62.300 0.193 0.000 0.889 113 V CB 0.454 32.462 31.823 0.308 0.000 0.985 113 V HN 0.886 nan 8.190 nan 0.000 0.459 114 C N 3.614 122.948 119.300 0.056 0.000 2.358 114 C HA 0.339 4.799 4.460 0.000 0.000 0.354 114 C C 1.558 176.589 174.990 0.068 0.000 1.183 114 C CA -0.612 58.391 59.018 -0.025 0.000 2.150 114 C CB 1.309 28.864 27.740 -0.307 0.000 2.361 114 C HN 0.966 nan 8.230 nan 0.000 0.535 115 D N 0.438 120.898 120.400 0.099 0.000 2.378 115 D HA -0.123 4.517 4.640 0.000 0.000 0.227 115 D C 0.737 177.087 176.300 0.082 0.000 1.012 115 D CA 0.815 54.868 54.000 0.089 0.000 0.905 115 D CB -0.411 40.441 40.800 0.087 0.000 0.895 115 D HN 0.738 nan 8.370 nan 0.000 0.532 116 D N -1.377 119.094 120.400 0.117 0.000 2.340 116 D HA 0.193 4.833 4.640 0.000 0.000 0.217 116 D C 1.662 177.999 176.300 0.061 0.000 1.081 116 D CA 0.318 54.377 54.000 0.098 0.000 0.842 116 D CB -0.123 40.767 40.800 0.150 0.000 0.934 116 D HN 0.270 nan 8.370 nan 0.000 0.511 117 G N 0.152 108.977 108.800 0.041 0.000 2.175 117 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 117 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 117 G C 0.509 175.463 174.900 0.090 0.000 0.982 117 G CA 0.393 45.482 45.100 -0.018 0.000 0.641 117 G HN 0.775 nan 8.290 nan 0.000 0.527 118 T N -2.061 112.574 114.554 0.136 0.000 2.899 118 T HA 0.680 5.030 4.350 0.000 0.000 0.284 118 T C 0.010 174.835 174.700 0.209 0.000 1.004 118 T CA -0.101 62.102 62.100 0.173 0.000 1.043 118 T CB 2.604 71.532 68.868 0.100 0.000 1.013 118 T HN 1.460 nan 8.240 nan 0.000 0.518 119 V N 3.066 123.080 119.914 0.166 0.000 2.577 119 V HA 0.787 4.907 4.120 0.000 0.000 0.303 119 V C -0.920 175.168 176.094 -0.009 0.000 1.042 119 V CA -0.905 61.438 62.300 0.070 0.000 0.872 119 V CB 1.406 33.206 31.823 -0.038 0.000 0.998 119 V HN 1.243 nan 8.190 nan 0.000 0.423 120 R N 5.427 125.911 120.500 -0.026 0.000 2.668 120 R HA 0.913 5.254 4.340 0.000 0.000 0.272 120 R C -0.980 175.318 176.300 -0.003 0.000 1.019 120 R CA -0.561 55.520 56.100 -0.031 0.000 0.894 120 R CB 2.043 32.311 30.300 -0.053 0.000 1.228 120 R HN 0.841 nan 8.270 nan 0.000 0.460 121 A N 1.146 123.958 122.820 -0.013 0.000 2.295 121 A HA 0.612 4.932 4.320 0.000 0.000 0.318 121 A C -0.862 176.745 177.584 0.038 0.000 1.134 121 A CA -0.376 51.656 52.037 -0.009 0.000 0.827 121 A CB 1.053 20.059 19.000 0.011 0.000 1.136 121 A HN 0.826 nan 8.150 nan 0.000 0.493 122 D N -0.588 119.874 120.400 0.103 0.000 2.663 122 D HA 0.196 4.837 4.640 0.000 0.000 0.233 122 D C 0.747 177.189 176.300 0.237 0.000 1.240 122 D CA 0.385 54.491 54.000 0.177 0.000 0.774 122 D CB 1.937 42.793 40.800 0.093 0.000 1.443 122 D HN 0.447 nan 8.370 nan 0.000 0.441 123 S N 1.897 117.754 115.700 0.261 0.000 2.489 123 S HA -0.058 4.413 4.470 0.000 0.000 0.228 123 S C 0.824 175.551 174.600 0.211 0.000 0.995 123 S CA 0.114 58.363 58.200 0.082 0.000 0.934 123 S CB -0.061 63.131 63.200 -0.014 0.000 0.771 123 S HN 0.437 nan 8.310 nan 0.000 0.522 124 N N 0.547 119.354 118.700 0.178 0.000 2.470 124 N HA 0.144 4.884 4.740 0.000 0.000 0.268 124 N C -0.884 174.785 175.510 0.264 0.000 1.136 124 N CA -0.215 52.962 53.050 0.211 0.000 0.961 124 N CB 0.371 38.924 38.487 0.111 0.000 1.067 124 N HN 0.176 nan 8.380 nan 0.000 0.468 125 F N 1.556 121.592 119.950 0.144 0.000 2.732 125 F HA 0.190 4.717 4.527 0.000 0.000 0.303 125 F C 1.945 177.874 175.800 0.216 0.000 1.110 125 F CA -0.059 58.047 58.000 0.177 0.000 1.355 125 F CB 0.428 39.487 39.000 0.098 0.000 1.081 125 F HN 0.447 nan 8.300 nan 0.000 0.565 126 S N -0.557 115.327 115.700 0.305 0.000 2.527 126 S HA 0.590 5.060 4.470 0.000 0.000 0.225 126 S C 0.604 175.330 174.600 0.210 0.000 1.046 126 S CA 0.433 58.769 58.200 0.226 0.000 0.929 126 S CB 0.217 63.503 63.200 0.143 0.000 0.851 126 S HN 0.099 nan 8.310 nan 0.000 0.565 127 A N 1.681 124.532 122.820 0.051 0.000 2.547 127 A HA 0.695 5.016 4.320 0.000 0.000 0.297 127 A C -3.154 174.188 177.584 -0.404 0.000 1.056 127 A CA -1.469 50.411 52.037 -0.262 0.000 0.688 127 A CB 1.023 19.965 19.000 -0.096 0.000 1.282 127 A HN 0.109 nan 8.150 nan 0.000 0.400 128 P HA 0.260 nan 4.420 nan 0.000 0.279 128 P C 0.216 177.460 177.300 -0.093 0.000 1.252 128 P CA 0.003 62.858 63.100 -0.408 0.000 0.811 128 P CB 0.773 32.141 31.700 -0.554 0.000 1.035 129 T N 0.723 115.271 114.554 -0.011 0.000 2.822 129 T HA 0.262 4.612 4.350 0.000 0.000 0.288 129 T C 1.339 176.091 174.700 0.085 0.000 0.991 129 T CA 1.772 63.891 62.100 0.032 0.000 1.176 129 T CB -1.589 67.296 68.868 0.028 0.000 0.951 129 T HN 0.799 nan 8.240 nan 0.000 0.526 130 G N 3.423 112.229 108.800 0.009 0.000 2.175 130 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 130 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 130 G C -0.130 174.574 174.900 -0.325 0.000 0.982 130 G CA 0.306 45.327 45.100 -0.131 0.000 0.641 130 G HN 0.749 nan 8.290 nan 0.000 0.527 131 Y N -0.092 120.153 120.300 -0.091 0.000 2.693 131 Y HA 0.726 5.277 4.550 0.000 0.000 0.331 131 Y C 0.841 176.686 175.900 -0.092 0.000 1.092 131 Y CA -0.143 57.901 58.100 -0.094 0.000 1.131 131 Y CB 1.732 40.112 38.460 -0.133 0.000 1.318 131 Y HN 0.350 nan 8.280 nan 0.000 0.510 132 T N -3.326 111.293 114.554 0.108 0.000 2.910 132 T HA 0.281 4.631 4.350 0.000 0.000 0.287 132 T C 0.613 175.344 174.700 0.052 0.000 1.050 132 T CA -0.258 61.872 62.100 0.050 0.000 1.011 132 T CB 1.172 70.064 68.868 0.041 0.000 1.195 132 T HN 0.608 nan 8.240 nan 0.000 0.540 133 S N -0.445 115.288 115.700 0.055 0.000 2.547 133 S HA -0.027 4.443 4.470 0.000 0.000 0.235 133 S C 1.516 176.169 174.600 0.089 0.000 0.980 133 S CA 0.856 59.106 58.200 0.083 0.000 0.941 133 S CB -0.955 62.297 63.200 0.088 0.000 0.763 133 S HN 0.787 nan 8.310 nan 0.000 0.532 134 T N 2.437 117.037 114.554 0.077 0.000 2.953 134 T HA -0.004 4.346 4.350 0.000 0.000 0.247 134 T C 2.208 176.963 174.700 0.091 0.000 1.029 134 T CA 1.488 63.634 62.100 0.077 0.000 1.144 134 T CB -0.569 68.335 68.868 0.059 0.000 0.870 134 T HN 0.775 nan 8.240 nan 0.000 0.446 135 T N 0.110 114.730 114.554 0.109 0.000 3.067 135 T HA 0.488 4.839 4.350 0.000 0.000 0.261 135 T C 0.621 175.410 174.700 0.149 0.000 1.110 135 T CA 0.156 62.347 62.100 0.150 0.000 1.113 135 T CB -0.051 68.941 68.868 0.208 0.000 0.917 135 T HN 0.320 nan 8.240 nan 0.000 0.499 136 A N 1.015 123.896 122.820 0.102 0.000 2.343 136 A HA 0.738 5.059 4.320 0.000 0.000 0.308 136 A C -0.348 177.353 177.584 0.195 0.000 1.092 136 A CA -1.015 51.049 52.037 0.045 0.000 0.751 136 A CB 1.265 20.146 19.000 -0.198 0.000 1.203 136 A HN 0.320 nan 8.150 nan 0.000 0.452 137 R N 2.290 122.921 120.500 0.219 0.000 2.343 137 R HA 0.318 4.659 4.340 0.000 0.000 0.320 137 R C -0.565 175.790 176.300 0.092 0.000 0.956 137 R CA -0.526 55.681 56.100 0.178 0.000 0.836 137 R CB 1.033 31.402 30.300 0.114 0.000 1.151 137 R HN 0.774 nan 8.270 nan 0.000 0.450 138 K N 3.773 124.130 120.400 -0.071 0.000 2.349 138 K HA 0.079 4.399 4.320 0.000 0.000 0.289 138 K C 0.707 177.115 176.600 -0.320 0.000 1.064 138 K CA -0.139 55.852 56.287 -0.494 0.000 0.947 138 K CB 0.805 32.991 32.500 -0.524 0.000 1.007 138 K HN 0.532 nan 8.250 nan 0.000 0.478 139 V N 0.784 120.476 119.914 -0.370 0.000 3.645 139 V HA 0.462 4.582 4.120 0.000 0.000 0.275 139 V C 0.648 176.499 176.094 -0.406 0.000 1.356 139 V CA 0.555 62.628 62.300 -0.378 0.000 1.051 139 V CB 0.047 31.749 31.823 -0.202 0.000 0.828 139 V HN 0.881 nan 8.190 nan 0.000 0.441 140 G N -1.200 107.195 108.800 -0.675 0.000 2.392 140 G HA2 0.637 4.597 3.960 0.000 0.000 0.260 140 G HA3 0.637 4.597 3.960 0.000 0.000 0.260 140 G C -0.381 173.563 174.900 -1.593 0.000 1.226 140 G CA 0.309 44.547 45.100 -1.437 0.000 0.913 140 G HN 1.337 nan 8.290 nan 0.000 0.483 141 G N -1.854 106.018 108.800 -1.546 0.000 2.321 141 G HA2 0.788 4.749 3.960 0.000 0.000 0.296 141 G HA3 0.788 4.749 3.960 0.000 0.000 0.296 141 G C -1.326 173.483 174.900 -0.151 0.000 1.287 141 G CA 0.524 45.176 45.100 -0.746 0.000 0.846 141 G HN 2.078 nan 8.290 nan 0.000 0.508 142 F N -2.397 117.675 119.950 0.203 0.000 2.817 142 F HA 0.823 5.350 4.527 0.000 0.000 0.317 142 F C -1.269 174.832 175.800 0.501 0.000 1.168 142 F CA -1.410 56.808 58.000 0.363 0.000 0.911 142 F CB 1.429 40.547 39.000 0.198 0.000 1.337 142 F HN 0.751 nan 8.300 nan 0.000 0.464 143 H N 0.243 119.722 119.070 0.681 0.000 2.481 143 H HA 0.400 4.956 4.556 0.000 0.000 0.333 143 H C -1.861 173.875 175.328 0.680 0.000 1.066 143 H CA -0.889 55.493 56.048 0.557 0.000 1.209 143 H CB 1.158 31.164 29.762 0.406 0.000 1.445 143 H HN 0.698 nan 8.280 nan 0.000 0.488 144 Y N 4.845 125.213 120.300 0.113 0.000 2.595 144 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 144 Y C -0.303 175.490 175.900 -0.177 0.000 1.025 144 Y CA -0.597 57.577 58.100 0.124 0.000 1.295 144 Y CB -0.461 38.193 38.460 0.323 0.000 1.147 144 Y HN 0.825 nan 8.280 nan 0.000 0.515 145 A N 7.898 130.603 122.820 -0.192 0.000 2.351 145 A HA 0.344 4.664 4.320 0.000 0.000 0.257 145 A C -1.614 175.870 177.584 -0.167 0.000 1.087 145 A CA -1.341 50.696 52.037 0.000 0.000 0.798 145 A CB 0.123 19.243 19.000 0.200 0.000 1.033 145 A HN 0.654 nan 8.150 nan 0.000 0.488 146 P HA 0.079 nan 4.420 nan 0.000 0.234 146 P C 0.566 178.021 177.300 0.259 0.000 1.167 146 P CA 1.496 64.550 63.100 -0.076 0.000 0.763 146 P CB 0.152 31.667 31.700 -0.309 0.000 0.835 147 G N -0.715 108.248 108.800 0.272 0.000 2.576 147 G HA2 0.391 4.352 3.960 0.000 0.000 0.290 147 G HA3 0.391 4.352 3.960 0.000 0.000 0.290 147 G C -1.093 173.874 174.900 0.112 0.000 1.442 147 G CA -0.322 44.927 45.100 0.248 0.000 0.792 147 G HN 0.042 nan 8.290 nan 0.000 0.491 148 S N 0.341 116.061 115.700 0.033 0.000 2.593 148 S HA 0.363 4.833 4.470 0.000 0.000 0.269 148 S C 0.336 174.948 174.600 0.021 0.000 1.334 148 S CA -0.611 57.590 58.200 0.002 0.000 1.015 148 S CB 0.743 63.921 63.200 -0.036 0.000 0.912 148 S HN 0.545 nan 8.310 nan 0.000 0.541 149 N N 1.090 119.802 118.700 0.020 0.000 2.415 149 N HA 0.346 5.086 4.740 0.000 0.000 0.248 149 N C -0.023 175.454 175.510 -0.055 0.000 1.271 149 N CA 0.143 53.200 53.050 0.012 0.000 0.913 149 N CB 0.160 38.685 38.487 0.062 0.000 1.129 149 N HN 0.945 nan 8.380 nan 0.000 0.444 150 A N 0.468 123.223 122.820 -0.108 0.000 2.492 150 A HA 0.417 4.737 4.320 0.000 0.000 0.254 150 A C 1.142 178.635 177.584 -0.151 0.000 1.091 150 A CA 0.073 52.017 52.037 -0.155 0.000 0.768 150 A CB -0.078 18.791 19.000 -0.218 0.000 1.028 150 A HN 0.753 nan 8.150 nan 0.000 0.498 151 A N 2.325 125.070 122.820 -0.124 0.000 1.970 151 A HA 0.426 4.747 4.320 0.000 0.000 0.216 151 A C 1.510 179.033 177.584 -0.102 0.000 1.170 151 A CA 1.959 53.938 52.037 -0.097 0.000 0.645 151 A CB -0.294 18.659 19.000 -0.078 0.000 0.816 151 A HN 1.625 nan 8.150 nan 0.000 0.447 152 A N -1.556 121.181 122.820 -0.139 0.000 3.395 152 A HA 0.621 4.941 4.320 0.000 0.000 0.182 152 A C -0.084 177.336 177.584 -0.273 0.000 0.937 152 A CA -0.068 51.882 52.037 -0.144 0.000 1.147 152 A CB 0.163 19.099 19.000 -0.107 0.000 1.734 152 A HN 0.134 nan 8.150 nan 0.000 0.684 153 Q N -0.415 119.226 119.800 -0.265 0.000 2.318 153 Q HA 0.545 4.885 4.340 0.000 0.000 0.371 153 Q C -0.423 175.435 176.000 -0.236 0.000 0.896 153 Q CA 0.251 55.845 55.803 -0.348 0.000 1.134 153 Q CB 1.157 29.687 28.738 -0.348 0.000 1.329 153 Q HN 0.677 nan 8.270 nan 0.000 0.413 154 A N -0.074 122.617 122.820 -0.215 0.000 2.605 154 A HA 0.611 4.931 4.320 0.000 0.000 0.292 154 A C 0.745 178.198 177.584 -0.219 0.000 1.055 154 A CA 0.142 52.062 52.037 -0.194 0.000 0.969 154 A CB 0.260 19.164 19.000 -0.160 0.000 1.236 154 A HN 0.506 nan 8.150 nan 0.000 0.534 155 G N -0.691 107.977 108.800 -0.221 0.000 2.645 155 G HA2 0.282 4.242 3.960 0.000 0.000 0.239 155 G HA3 0.282 4.242 3.960 0.000 0.000 0.239 155 G C 0.481 175.271 174.900 -0.183 0.000 1.331 155 G CA -0.214 44.763 45.100 -0.206 0.000 0.890 155 G HN 1.664 nan 8.290 nan 0.000 0.572 156 G N -0.784 107.910 108.800 -0.178 0.000 3.108 156 G HA2 0.779 4.739 3.960 0.000 0.000 0.268 156 G HA3 0.779 4.739 3.960 0.000 0.000 0.268 156 G C -0.004 174.768 174.900 -0.213 0.000 1.361 156 G CA 0.516 45.525 45.100 -0.152 0.000 1.047 156 G HN 1.565 nan 8.290 nan 0.000 0.540 157 N N -2.455 116.143 118.700 -0.169 0.000 2.717 157 N HA 0.446 5.187 4.740 0.000 0.000 0.314 157 N C 0.522 175.907 175.510 -0.210 0.000 1.324 157 N CA 0.304 53.239 53.050 -0.192 0.000 0.902 157 N CB 0.603 39.019 38.487 -0.119 0.000 1.126 157 N HN 0.451 nan 8.380 nan 0.000 0.579 158 T N -5.202 109.272 114.554 -0.133 0.000 3.200 158 T HA 0.252 4.602 4.350 0.000 0.000 0.284 158 T C -0.357 174.383 174.700 0.067 0.000 1.009 158 T CA -0.483 61.614 62.100 -0.004 0.000 0.907 158 T CB -1.088 67.773 68.868 -0.011 0.000 1.120 158 T HN 0.413 nan 8.240 nan 0.000 0.534 159 T N 3.595 118.157 114.554 0.013 0.000 2.727 159 T HA 0.592 4.942 4.350 0.000 0.000 0.295 159 T C 0.701 175.384 174.700 -0.028 0.000 0.915 159 T CA -0.411 61.692 62.100 0.005 0.000 1.066 159 T CB 0.368 69.226 68.868 -0.016 0.000 0.891 159 T HN 0.608 nan 8.240 nan 0.000 0.516 160 A N 4.971 127.766 122.820 -0.041 0.000 2.546 160 A HA 0.430 4.750 4.320 0.000 0.000 0.243 160 A C 0.471 177.794 177.584 -0.435 0.000 1.063 160 A CA -0.067 51.828 52.037 -0.237 0.000 0.757 160 A CB 0.034 18.964 19.000 -0.117 0.000 0.991 160 A HN 0.889 nan 8.150 nan 0.000 0.503 161 Q N 1.347 120.694 119.800 -0.755 0.000 2.702 161 Q HA 0.550 4.890 4.340 0.000 0.000 0.289 161 Q C -1.401 174.327 176.000 -0.454 0.000 0.923 161 Q CA -0.974 54.516 55.803 -0.522 0.000 0.787 161 Q CB 0.737 29.366 28.738 -0.182 0.000 1.476 161 Q HN 0.519 nan 8.270 nan 0.000 0.402 162 I N 2.358 122.857 120.570 -0.119 0.000 2.598 162 I HA 0.034 4.205 4.170 0.000 0.000 0.284 162 I C 0.130 176.241 176.117 -0.010 0.000 1.140 162 I CA -0.163 61.127 61.300 -0.017 0.000 1.420 162 I CB 0.256 38.123 38.000 -0.221 0.000 1.387 162 I HN 0.534 nan 8.210 nan 0.000 0.553 163 N N 6.508 125.279 118.700 0.118 0.000 2.402 163 N HA -0.016 4.724 4.740 0.000 0.000 0.252 163 N C 1.114 176.692 175.510 0.114 0.000 1.118 163 N CA -0.224 52.911 53.050 0.142 0.000 0.945 163 N CB 0.718 39.365 38.487 0.266 0.000 1.147 163 N HN 0.660 nan 8.380 nan 0.000 0.495 164 E N 3.078 123.243 120.200 -0.058 0.000 2.160 164 E HA -0.261 4.089 4.350 0.000 0.000 0.195 164 E C 0.272 176.826 176.600 -0.077 0.000 0.991 164 E CA 1.465 57.768 56.400 -0.160 0.000 0.810 164 E CB -0.420 29.057 29.700 -0.373 0.000 0.742 164 E HN 0.637 nan 8.360 nan 0.000 0.466 165 Y N 1.562 121.967 120.300 0.175 0.000 2.583 165 Y HA 0.041 4.591 4.550 0.000 0.000 0.293 165 Y C 2.403 178.439 175.900 0.226 0.000 1.157 165 Y CA 0.793 58.986 58.100 0.154 0.000 1.315 165 Y CB 0.155 38.704 38.460 0.148 0.000 1.021 165 Y HN 0.226 nan 8.280 nan 0.000 0.536 166 S N -0.981 115.002 115.700 0.470 0.000 2.575 166 S HA 0.117 4.588 4.470 0.000 0.000 0.215 166 S C 0.407 175.464 174.600 0.762 0.000 0.966 166 S CA -0.279 58.304 58.200 0.638 0.000 0.911 166 S CB -0.644 62.906 63.200 0.582 0.000 0.780 166 S HN 0.239 nan 8.310 nan 0.000 0.514 167 L N 4.090 125.679 121.223 0.611 0.000 2.462 167 L HA 0.270 4.610 4.340 0.000 0.000 0.272 167 L C 0.198 177.566 176.870 0.830 0.000 1.166 167 L CA -0.213 54.981 54.840 0.590 0.000 0.880 167 L CB 0.159 42.466 42.059 0.412 0.000 1.142 167 L HN 0.562 nan 8.230 nan 0.000 0.473 168 W N 3.664 125.336 121.300 0.620 0.000 3.033 168 W HA 0.622 5.282 4.660 0.000 0.000 0.336 168 W C -1.342 175.496 176.519 0.532 0.000 1.173 168 W CA -1.191 56.508 57.345 0.591 0.000 1.185 168 W CB 1.270 30.884 29.460 0.257 0.000 1.425 168 W HN 0.554 nan 8.180 nan 0.000 0.536 169 D N 0.622 121.391 120.400 0.615 0.000 2.566 169 D HA 0.377 5.017 4.640 0.000 0.000 0.254 169 D C 1.249 177.825 176.300 0.459 0.000 1.090 169 D CA -0.848 53.327 54.000 0.293 0.000 1.034 169 D CB 1.421 42.339 40.800 0.197 0.000 1.434 169 D HN 0.396 nan 8.370 nan 0.000 0.509 170 I N -2.753 117.904 120.570 0.145 0.000 2.657 170 I HA -0.093 4.077 4.170 0.000 0.000 0.261 170 I C 0.907 177.149 176.117 0.209 0.000 1.212 170 I CA 0.803 62.206 61.300 0.171 0.000 1.453 170 I CB -0.426 37.520 38.000 -0.090 0.000 1.092 170 I HN 0.194 nan 8.210 nan 0.000 0.452 171 K N 0.314 120.900 120.400 0.310 0.000 2.438 171 K HA 0.284 4.604 4.320 0.000 0.000 0.205 171 K C -0.740 176.103 176.600 0.404 0.000 1.033 171 K CA -0.075 56.406 56.287 0.323 0.000 1.089 171 K CB 0.713 33.428 32.500 0.359 0.000 0.857 171 K HN 0.234 nan 8.250 nan 0.000 0.522 172 F N 2.316 122.443 119.950 0.296 0.000 3.358 172 F HA 0.213 4.740 4.527 0.000 0.000 0.396 172 F C -1.279 174.864 175.800 0.573 0.000 1.225 172 F CA -0.618 57.627 58.000 0.407 0.000 1.280 172 F CB 0.727 39.968 39.000 0.402 0.000 2.012 172 F HN -0.093 nan 8.300 nan 0.000 0.685 173 R N 3.087 123.798 120.500 0.352 0.000 2.716 173 R HA 0.638 4.978 4.340 0.000 0.000 0.271 173 R C -3.396 172.637 176.300 -0.446 0.000 1.028 173 R CA -2.234 53.848 56.100 -0.029 0.000 0.883 173 R CB 1.213 31.509 30.300 -0.007 0.000 1.250 173 R HN 0.063 nan 8.270 nan 0.000 0.465 174 P HA 0.017 nan 4.420 nan 0.000 0.267 174 P C 0.007 177.100 177.300 -0.344 0.000 1.200 174 P CA 0.249 62.798 63.100 -0.918 0.000 0.772 174 P CB 0.844 32.020 31.700 -0.873 0.000 0.855 175 A N 2.878 125.625 122.820 -0.122 0.000 2.167 175 A HA 0.229 4.549 4.320 0.000 0.000 0.214 175 A C 1.159 178.702 177.584 -0.068 0.000 1.151 175 A CA 0.779 52.780 52.037 -0.060 0.000 0.735 175 A CB -1.022 17.987 19.000 0.015 0.000 0.802 175 A HN 0.650 nan 8.150 nan 0.000 0.467 176 A N -0.434 122.331 122.820 -0.091 0.000 2.567 176 A HA 0.265 4.585 4.320 0.000 0.000 0.236 176 A C 1.322 178.854 177.584 -0.087 0.000 1.088 176 A CA 0.233 52.233 52.037 -0.063 0.000 0.776 176 A CB -0.059 18.898 19.000 -0.071 0.000 1.033 176 A HN 0.464 nan 8.150 nan 0.000 0.513 177 L N -0.615 120.585 121.223 -0.037 0.000 2.083 177 L HA -0.060 4.280 4.340 0.000 0.000 0.209 177 L C 0.763 177.582 176.870 -0.085 0.000 1.083 177 L CA 1.608 56.419 54.840 -0.050 0.000 0.752 177 L CB -0.384 41.658 42.059 -0.028 0.000 0.899 177 L HN 0.855 nan 8.230 nan 0.000 0.433 178 D N -1.258 119.084 120.400 -0.096 0.000 2.646 178 D HA 0.220 4.860 4.640 0.000 0.000 0.245 178 D C -1.814 174.313 176.300 -0.290 0.000 1.099 178 D CA -1.707 52.193 54.000 -0.167 0.000 0.849 178 D CB 2.120 42.864 40.800 -0.093 0.000 1.448 178 D HN -0.225 nan 8.370 nan 0.000 0.489 179 P HA 0.043 nan 4.420 nan 0.000 0.240 179 P C -0.029 176.943 177.300 -0.547 0.000 1.190 179 P CA 0.096 62.727 63.100 -0.782 0.000 0.781 179 P CB 0.376 31.116 31.700 -1.601 0.000 0.931 180 R N 0.173 120.483 120.500 -0.316 0.000 2.623 180 R HA 0.326 4.666 4.340 0.000 0.000 0.271 180 R C 1.207 177.490 176.300 -0.028 0.000 1.043 180 R CA 0.905 56.938 56.100 -0.111 0.000 1.083 180 R CB -0.495 29.694 30.300 -0.185 0.000 0.974 180 R HN 0.156 nan 8.270 nan 0.000 0.436 181 G N 1.912 110.766 108.800 0.090 0.000 2.160 181 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 181 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 181 G C 0.030 174.946 174.900 0.026 0.000 1.008 181 G CA 0.240 45.362 45.100 0.036 0.000 0.724 181 G HN 0.430 nan 8.290 nan 0.000 0.514 182 M N -0.426 119.243 119.600 0.115 0.000 2.644 182 M HA 0.660 5.141 4.480 0.000 0.000 0.316 182 M C 0.066 176.647 176.300 0.468 0.000 1.200 182 M CA -0.578 54.863 55.300 0.235 0.000 0.944 182 M CB 2.406 35.126 32.600 0.199 0.000 1.691 182 M HN 0.148 nan 8.290 nan 0.000 0.471 183 T N 1.395 116.200 114.554 0.418 0.000 2.900 183 T HA 0.571 4.922 4.350 0.000 0.000 0.295 183 T C -1.768 172.772 174.700 -0.267 0.000 1.044 183 T CA -0.678 61.574 62.100 0.253 0.000 0.995 183 T CB 1.382 70.357 68.868 0.178 0.000 1.072 183 T HN 0.503 nan 8.240 nan 0.000 0.473 184 L N 5.633 126.395 121.223 -0.770 0.000 2.281 184 L HA 0.625 4.966 4.340 0.000 0.000 0.285 184 L C -0.778 175.421 176.870 -1.119 0.000 1.074 184 L CA -0.131 53.859 54.840 -1.417 0.000 0.817 184 L CB 0.839 41.927 42.059 -1.619 0.000 1.168 184 L HN 0.459 nan 8.230 nan 0.000 0.434 185 V N 6.959 126.017 119.914 -1.427 0.000 2.318 185 V HA 0.497 4.618 4.120 0.000 0.000 0.271 185 V C 1.057 176.138 176.094 -1.690 0.000 1.030 185 V CA 0.010 61.158 62.300 -1.921 0.000 0.844 185 V CB 0.378 31.052 31.823 -1.914 0.000 1.015 185 V HN 1.083 nan 8.190 nan 0.000 0.460 186 A N 4.306 125.875 122.820 -2.086 0.000 2.816 186 A HA -0.108 4.213 4.320 0.000 0.000 0.270 186 A C 1.817 179.076 177.584 -0.542 0.000 1.413 186 A CA 1.348 52.767 52.037 -1.030 0.000 0.866 186 A CB -1.692 16.936 19.000 -0.620 0.000 1.032 186 A HN 2.505 nan 8.150 nan 0.000 0.642 187 G N -3.306 105.137 108.800 -0.594 0.000 2.166 187 G HA2 0.032 3.992 3.960 0.000 0.000 0.260 187 G HA3 0.032 3.992 3.960 0.000 0.000 0.260 187 G C 1.187 175.886 174.900 -0.335 0.000 0.986 187 G CA 1.550 46.417 45.100 -0.389 0.000 0.683 187 G HN 2.385 nan 8.290 nan 0.000 0.527 188 A N -0.922 121.654 122.820 -0.407 0.000 1.963 188 A HA 0.769 5.089 4.320 0.000 0.000 0.207 188 A C 0.632 178.240 177.584 0.040 0.000 1.243 188 A CA 1.635 53.608 52.037 -0.107 0.000 0.728 188 A CB 0.321 19.321 19.000 -0.001 0.000 0.895 188 A HN 1.654 nan 8.150 nan 0.000 0.467 189 F N -5.153 114.606 119.950 -0.317 0.000 2.741 189 F HA 0.704 5.231 4.527 0.000 0.000 0.313 189 F C -1.868 173.740 175.800 -0.319 0.000 1.153 189 F CA -2.058 55.846 58.000 -0.159 0.000 0.931 189 F CB 0.363 39.330 39.000 -0.055 0.000 1.335 189 F HN -0.003 nan 8.300 nan 0.000 0.460 190 W N 1.705 122.978 121.300 -0.044 0.000 2.496 190 W HA 0.795 5.455 4.660 0.000 0.000 0.327 190 W C -0.491 176.027 176.519 -0.002 0.000 1.086 190 W CA -0.683 56.578 57.345 -0.141 0.000 1.222 190 W CB 1.906 31.342 29.460 -0.039 0.000 1.304 190 W HN 0.791 nan 8.180 nan 0.000 0.547 191 A N 2.417 125.299 122.820 0.104 0.000 2.355 191 A HA 0.498 4.818 4.320 0.000 0.000 0.317 191 A C -0.946 176.716 177.584 0.129 0.000 1.094 191 A CA -0.790 51.334 52.037 0.144 0.000 0.764 191 A CB 0.718 19.747 19.000 0.047 0.000 1.230 191 A HN 0.528 nan 8.150 nan 0.000 0.448 192 D N 1.867 122.341 120.400 0.124 0.000 2.487 192 D HA 0.076 4.717 4.640 0.000 0.000 0.243 192 D C 1.330 177.634 176.300 0.007 0.000 1.154 192 D CA 0.305 54.350 54.000 0.076 0.000 0.876 192 D CB 0.646 41.498 40.800 0.087 0.000 1.161 192 D HN 0.449 nan 8.370 nan 0.000 0.478 193 I N 1.808 122.315 120.570 -0.104 0.000 2.286 193 I HA -0.239 3.931 4.170 0.000 0.000 0.248 193 I C 0.352 176.186 176.117 -0.471 0.000 1.115 193 I CA 1.209 62.293 61.300 -0.361 0.000 1.392 193 I CB -0.030 37.573 38.000 -0.662 0.000 1.065 193 I HN 0.330 nan 8.210 nan 0.000 0.418 194 Y N -0.269 120.049 120.300 0.031 0.000 2.509 194 Y HA 0.507 5.057 4.550 0.000 0.000 0.341 194 Y C 0.058 175.992 175.900 0.056 0.000 1.038 194 Y CA -1.183 56.946 58.100 0.048 0.000 1.089 194 Y CB 0.821 39.303 38.460 0.037 0.000 1.241 194 Y HN -0.206 nan 8.280 nan 0.000 0.468 195 L N 2.582 123.942 121.223 0.227 0.000 2.483 195 L HA 0.039 4.380 4.340 0.000 0.000 0.276 195 L C 0.019 176.980 176.870 0.153 0.000 1.213 195 L CA -0.386 54.551 54.840 0.161 0.000 0.843 195 L CB 0.158 42.299 42.059 0.136 0.000 1.107 195 L HN 0.482 nan 8.230 nan 0.000 0.487 196 L N 2.381 123.690 121.223 0.144 0.000 2.601 196 L HA 0.137 4.478 4.340 0.000 0.000 0.277 196 L C 0.651 177.619 176.870 0.164 0.000 1.219 196 L CA 0.689 55.618 54.840 0.148 0.000 0.915 196 L CB 0.076 42.254 42.059 0.198 0.000 1.160 196 L HN 0.579 nan 8.230 nan 0.000 0.494 197 G N 3.844 112.724 108.800 0.132 0.000 2.504 197 G HA2 0.406 4.366 3.960 0.000 0.000 0.288 197 G HA3 0.406 4.366 3.960 0.000 0.000 0.288 197 G C 0.795 175.792 174.900 0.161 0.000 1.182 197 G CA -0.277 44.891 45.100 0.112 0.000 0.894 197 G HN 0.617 nan 8.290 nan 0.000 0.521 198 V N 0.914 120.895 119.914 0.111 0.000 2.343 198 V HA -0.132 3.989 4.120 0.000 0.000 0.247 198 V C 1.542 177.655 176.094 0.033 0.000 1.051 198 V CA 1.286 63.644 62.300 0.097 0.000 1.036 198 V CB -0.269 31.582 31.823 0.047 0.000 0.654 198 V HN 0.609 nan 8.190 nan 0.000 0.451 199 N N 0.129 118.819 118.700 -0.015 0.000 2.994 199 N HA 0.063 4.804 4.740 0.000 0.000 0.306 199 N C 1.127 176.570 175.510 -0.111 0.000 1.348 199 N CA 0.088 53.075 53.050 -0.106 0.000 1.109 199 N CB 0.227 38.668 38.487 -0.076 0.000 1.415 199 N HN 0.793 nan 8.380 nan 0.000 0.529 200 H N -1.547 117.520 119.070 -0.004 0.000 2.491 200 H HA 0.050 4.607 4.556 0.000 0.000 0.290 200 H C 1.814 177.193 175.328 0.085 0.000 1.050 200 H CA 0.667 56.712 56.048 -0.005 0.000 1.309 200 H CB -0.064 29.685 29.762 -0.022 0.000 1.392 200 H HN 0.193 nan 8.280 nan 0.000 0.554 201 L N 0.610 121.610 121.223 -0.372 0.000 2.056 201 L HA -0.105 4.235 4.340 0.000 0.000 0.207 201 L C 2.575 179.441 176.870 -0.006 0.000 1.078 201 L CA 1.772 56.530 54.840 -0.136 0.000 0.749 201 L CB -0.489 41.405 42.059 -0.275 0.000 0.901 201 L HN 0.636 nan 8.230 nan 0.000 0.433 202 T N -5.581 108.942 114.554 -0.052 0.000 3.037 202 T HA 0.004 4.354 4.350 0.000 0.000 0.252 202 T C 1.277 175.970 174.700 -0.012 0.000 1.073 202 T CA 0.369 62.455 62.100 -0.023 0.000 1.091 202 T CB 0.047 68.890 68.868 -0.042 0.000 0.935 202 T HN 0.103 nan 8.240 nan 0.000 0.488 203 D N 1.175 121.569 120.400 -0.010 0.000 2.366 203 D HA 0.348 4.988 4.640 0.000 0.000 0.205 203 D C 1.346 177.641 176.300 -0.007 0.000 1.022 203 D CA 1.004 54.993 54.000 -0.017 0.000 0.868 203 D CB 0.416 41.200 40.800 -0.026 0.000 0.953 203 D HN 0.703 nan 8.370 nan 0.000 0.514 204 G N 0.528 109.350 108.800 0.037 0.000 2.795 204 G HA2 -0.282 3.678 3.960 0.000 0.000 0.664 204 G HA3 -0.282 3.678 3.960 0.000 0.000 0.664 204 G C 1.063 175.883 174.900 -0.134 0.000 1.381 204 G CA 0.247 45.328 45.100 -0.032 0.000 0.853 204 G HN 0.137 nan 8.290 nan 0.000 0.545 205 T N -2.918 111.442 114.554 -0.324 0.000 2.904 205 T HA 0.293 4.643 4.350 0.000 0.000 0.267 205 T C 1.471 176.160 174.700 -0.018 0.000 1.059 205 T CA 1.986 63.964 62.100 -0.203 0.000 1.137 205 T CB 0.081 68.799 68.868 -0.250 0.000 0.879 205 T HN 1.759 nan 8.240 nan 0.000 0.467 206 S N 1.024 116.733 115.700 0.015 0.000 2.577 206 S HA 0.539 5.009 4.470 0.000 0.000 0.294 206 S C -0.873 173.823 174.600 0.160 0.000 1.161 206 S CA -0.850 57.436 58.200 0.143 0.000 1.143 206 S CB 0.124 63.407 63.200 0.138 0.000 0.991 206 S HN 0.413 nan 8.310 nan 0.000 0.475 207 K N 3.204 123.637 120.400 0.056 0.000 2.498 207 K HA 0.239 4.559 4.320 0.000 0.000 0.254 207 K C -1.642 174.626 176.600 -0.554 0.000 0.933 207 K CA -0.767 55.437 56.287 -0.139 0.000 0.806 207 K CB 1.613 34.066 32.500 -0.079 0.000 1.301 207 K HN 0.638 nan 8.250 nan 0.000 0.432 208 Y N 3.333 123.118 120.300 -0.859 0.000 2.425 208 Y HA 0.046 4.597 4.550 0.000 0.000 0.331 208 Y C 0.495 176.138 175.900 -0.428 0.000 1.157 208 Y CA 0.616 58.146 58.100 -0.950 0.000 1.372 208 Y CB 0.440 38.567 38.460 -0.554 0.000 1.253 208 Y HN 0.914 nan 8.280 nan 0.000 0.536 209 N N 2.381 120.450 118.700 -1.052 0.000 2.746 209 N HA -0.171 4.569 4.740 0.000 0.000 0.250 209 N C -1.759 173.508 175.510 -0.406 0.000 1.055 209 N CA 1.043 53.587 53.050 -0.843 0.000 0.699 209 N CB -1.276 36.590 38.487 -1.034 0.000 0.919 209 N HN 0.717 nan 8.380 nan 0.000 0.548 210 V N -3.422 116.313 119.914 -0.298 0.000 3.102 210 V HA 0.757 4.877 4.120 0.000 0.000 0.312 210 V C 0.702 176.730 176.094 -0.111 0.000 1.135 210 V CA -0.594 61.606 62.300 -0.167 0.000 1.022 210 V CB 1.816 33.565 31.823 -0.123 0.000 1.056 210 V HN 0.135 nan 8.190 nan 0.000 0.436 211 T N 3.800 118.315 114.554 -0.066 0.000 2.829 211 T HA 0.390 4.740 4.350 0.000 0.000 0.293 211 T C 0.248 174.955 174.700 0.012 0.000 0.970 211 T CA 0.430 62.513 62.100 -0.029 0.000 1.168 211 T CB -0.387 68.472 68.868 -0.015 0.000 0.911 211 T HN 0.550 nan 8.240 nan 0.000 0.535 212 I N 2.570 123.158 120.570 0.031 0.000 2.588 212 I HA 0.302 4.472 4.170 0.000 0.000 0.283 212 I C 0.931 177.127 176.117 0.132 0.000 1.119 212 I CA -0.496 60.855 61.300 0.084 0.000 1.419 212 I CB 0.538 38.591 38.000 0.088 0.000 1.394 212 I HN 0.621 nan 8.210 nan 0.000 0.562 213 A N 5.251 128.191 122.820 0.199 0.000 2.320 213 A HA 0.531 4.852 4.320 0.000 0.000 0.287 213 A C -0.579 177.249 177.584 0.406 0.000 1.181 213 A CA -0.287 51.918 52.037 0.280 0.000 0.831 213 A CB 0.155 19.343 19.000 0.314 0.000 1.102 213 A HN 0.840 nan 8.150 nan 0.000 0.513 214 D N 0.270 120.896 120.400 0.376 0.000 2.825 214 D HA 0.473 5.113 4.640 0.000 0.000 0.327 214 D C 1.055 177.568 176.300 0.356 0.000 1.277 214 D CA 0.047 54.285 54.000 0.396 0.000 0.950 214 D CB 0.108 41.052 40.800 0.239 0.000 1.438 214 D HN 0.328 nan 8.370 nan 0.000 0.526 215 G N -0.646 108.325 108.800 0.285 0.000 2.469 215 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 215 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 215 G C 1.205 176.205 174.900 0.168 0.000 1.136 215 G CA 1.208 46.446 45.100 0.230 0.000 0.759 215 G HN 0.363 nan 8.290 nan 0.000 0.562 216 S N -0.113 115.676 115.700 0.149 0.000 2.458 216 S HA 0.413 4.883 4.470 0.000 0.000 0.223 216 S C 1.144 175.803 174.600 0.099 0.000 1.019 216 S CA 0.509 58.776 58.200 0.111 0.000 0.937 216 S CB 0.322 63.582 63.200 0.101 0.000 0.788 216 S HN 0.580 nan 8.310 nan 0.000 0.511 217 A N 2.092 124.982 122.820 0.118 0.000 2.978 217 A HA 0.621 4.942 4.320 0.000 0.000 0.341 217 A C 0.072 177.727 177.584 0.117 0.000 1.105 217 A CA -0.700 51.395 52.037 0.096 0.000 0.819 217 A CB 0.358 19.407 19.000 0.081 0.000 1.080 217 A HN 0.189 nan 8.150 nan 0.000 0.476 218 S N 3.078 118.839 115.700 0.103 0.000 2.579 218 S HA 0.419 4.889 4.470 0.000 0.000 0.275 218 S C -2.187 172.459 174.600 0.077 0.000 1.345 218 S CA -0.777 57.476 58.200 0.087 0.000 1.031 218 S CB 0.048 63.308 63.200 0.100 0.000 0.892 218 S HN 0.652 nan 8.310 nan 0.000 0.529 219 P HA 0.177 nan 4.420 nan 0.000 0.274 219 P C -0.637 176.738 177.300 0.124 0.000 1.246 219 P CA -0.598 62.588 63.100 0.142 0.000 0.795 219 P CB 0.450 32.231 31.700 0.135 0.000 1.006 220 K N 1.094 121.523 120.400 0.048 0.000 2.485 220 K HA 0.011 4.332 4.320 0.000 0.000 0.277 220 K C 0.594 177.083 176.600 -0.186 0.000 0.990 220 K CA 0.226 56.433 56.287 -0.134 0.000 0.994 220 K CB 0.066 32.396 32.500 -0.284 0.000 0.906 220 K HN 0.439 nan 8.250 nan 0.000 0.488 221 K N 1.563 121.661 120.400 -0.503 0.000 2.412 221 K HA -0.033 4.287 4.320 0.000 0.000 0.281 221 K C 0.062 176.504 176.600 -0.263 0.000 1.027 221 K CA 0.151 55.937 56.287 -0.835 0.000 0.989 221 K CB 0.486 32.555 32.500 -0.719 0.000 0.935 221 K HN 0.558 nan 8.250 nan 0.000 0.475 222 S N 2.885 118.573 115.700 -0.020 0.000 2.525 222 S HA -0.040 4.430 4.470 0.000 0.000 0.285 222 S C 1.278 175.985 174.600 0.179 0.000 1.283 222 S CA 0.092 58.395 58.200 0.171 0.000 1.072 222 S CB 0.539 64.028 63.200 0.480 0.000 0.867 222 S HN 0.742 nan 8.310 nan 0.000 0.492 223 T N 2.869 117.507 114.554 0.140 0.000 3.007 223 T HA 0.000 4.350 4.350 0.000 0.000 0.270 223 T C 1.260 176.015 174.700 0.092 0.000 1.107 223 T CA 0.874 63.036 62.100 0.105 0.000 1.118 223 T CB -0.228 68.689 68.868 0.081 0.000 0.889 223 T HN 0.731 nan 8.240 nan 0.000 0.506 224 K N -0.023 120.477 120.400 0.167 0.000 2.418 224 K HA 0.203 4.524 4.320 0.000 0.000 0.195 224 K C -0.250 176.066 176.600 -0.473 0.000 1.035 224 K CA 0.421 56.596 56.287 -0.186 0.000 1.003 224 K CB 0.145 32.454 32.500 -0.318 0.000 0.793 224 K HN 0.432 nan 8.250 nan 0.000 0.494 225 F N 0.146 120.149 119.950 0.088 0.000 2.623 225 F HA 0.266 4.793 4.527 0.000 0.000 0.361 225 F C 0.827 176.652 175.800 0.042 0.000 1.469 225 F CA -0.595 57.447 58.000 0.070 0.000 1.126 225 F CB 1.292 40.357 39.000 0.109 0.000 1.221 225 F HN 0.066 nan 8.300 nan 0.000 0.536 226 G N 0.160 109.020 108.800 0.099 0.000 2.162 226 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 226 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 226 G C 0.682 175.596 174.900 0.023 0.000 0.976 226 G CA -0.108 45.024 45.100 0.052 0.000 0.655 226 G HN 0.869 nan 8.290 nan 0.000 0.533 227 G N -0.144 108.668 108.800 0.021 0.000 2.507 227 G HA2 0.508 4.468 3.960 0.000 0.000 0.271 227 G HA3 0.508 4.468 3.960 0.000 0.000 0.271 227 G C 0.631 175.507 174.900 -0.041 0.000 1.189 227 G CA 0.596 45.667 45.100 -0.048 0.000 0.859 227 G HN 0.495 nan 8.290 nan 0.000 0.542 228 D N -1.789 118.573 120.400 -0.063 0.000 2.417 228 D HA 0.214 4.854 4.640 0.000 0.000 0.207 228 D C 1.546 177.811 176.300 -0.058 0.000 1.075 228 D CA 0.772 54.742 54.000 -0.050 0.000 0.851 228 D CB 0.235 41.008 40.800 -0.046 0.000 0.976 228 D HN 1.053 nan 8.370 nan 0.000 0.505 229 G N -0.562 108.188 108.800 -0.083 0.000 2.238 229 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 229 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 229 G C 1.258 176.097 174.900 -0.102 0.000 0.996 229 G CA 0.391 45.434 45.100 -0.095 0.000 0.632 229 G HN 0.343 nan 8.290 nan 0.000 0.503 230 S N -0.021 115.625 115.700 -0.090 0.000 2.641 230 S HA 0.618 5.088 4.470 0.000 0.000 0.239 230 S C 1.433 175.978 174.600 -0.091 0.000 1.081 230 S CA 0.975 59.127 58.200 -0.081 0.000 0.904 230 S CB 0.260 63.424 63.200 -0.059 0.000 0.803 230 S HN 1.576 nan 8.310 nan 0.000 0.510 231 A N 1.756 124.515 122.820 -0.101 0.000 2.498 231 A HA 0.664 4.984 4.320 0.000 0.000 0.239 231 A C 0.266 177.752 177.584 -0.164 0.000 1.068 231 A CA 0.058 52.027 52.037 -0.113 0.000 0.766 231 A CB -0.044 18.890 19.000 -0.111 0.000 1.003 231 A HN 0.500 nan 8.150 nan 0.000 0.497 232 A N 1.400 124.140 122.820 -0.134 0.000 2.311 232 A HA 0.677 4.997 4.320 0.000 0.000 0.334 232 A C -0.645 176.845 177.584 -0.158 0.000 1.139 232 A CA -0.613 51.336 52.037 -0.148 0.000 0.830 232 A CB 0.223 19.196 19.000 -0.045 0.000 1.234 232 A HN 0.712 nan 8.150 nan 0.000 0.483 233 Y N 0.782 121.057 120.300 -0.042 0.000 2.578 233 Y HA 0.084 4.635 4.550 0.000 0.000 0.339 233 Y C 2.072 177.959 175.900 -0.022 0.000 1.231 233 Y CA 1.100 59.173 58.100 -0.044 0.000 1.461 233 Y CB 0.559 38.964 38.460 -0.093 0.000 1.323 233 Y HN 0.781 nan 8.280 nan 0.000 0.590 234 S N -0.692 115.104 115.700 0.160 0.000 2.481 234 S HA -0.045 4.426 4.470 0.000 0.000 0.231 234 S C 0.016 174.678 174.600 0.103 0.000 0.996 234 S CA 1.017 59.276 58.200 0.099 0.000 0.942 234 S CB -0.462 62.784 63.200 0.077 0.000 0.768 234 S HN 0.808 nan 8.310 nan 0.000 0.520 235 D N -1.370 119.103 120.400 0.122 0.000 2.759 235 D HA 0.447 5.087 4.640 0.000 0.000 0.321 235 D C 0.102 176.475 176.300 0.122 0.000 1.267 235 D CA -0.351 53.723 54.000 0.123 0.000 0.933 235 D CB 0.550 41.425 40.800 0.124 0.000 1.431 235 D HN 0.009 nan 8.370 nan 0.000 0.504 236 G N -0.761 108.172 108.800 0.221 0.000 3.814 236 G HA2 0.530 4.491 3.960 0.000 0.000 0.293 236 G HA3 0.530 4.491 3.960 0.000 0.000 0.293 236 G C 0.406 175.661 174.900 0.592 0.000 1.243 236 G CA 0.024 45.385 45.100 0.435 0.000 1.053 236 G HN 0.680 nan 8.290 nan 0.000 0.562 237 A N -0.284 122.704 122.820 0.280 0.000 2.520 237 A HA 0.211 4.531 4.320 0.000 0.000 0.235 237 A C 1.058 178.580 177.584 -0.103 0.000 1.065 237 A CA -0.094 52.043 52.037 0.165 0.000 0.764 237 A CB 0.291 19.377 19.000 0.144 0.000 1.002 237 A HN 0.647 nan 8.150 nan 0.000 0.502 238 W N 1.894 122.517 121.300 -1.129 0.000 2.305 238 W HA -0.313 4.347 4.660 0.000 0.000 0.308 238 W C 1.267 177.328 176.519 -0.763 0.000 1.226 238 W CA 2.437 58.725 57.345 -1.762 0.000 1.253 238 W CB -0.436 27.763 29.460 -2.101 0.000 1.146 238 W HN 0.813 nan 8.180 nan 0.000 0.507 239 Y N 0.906 121.133 120.300 -0.122 0.000 2.151 239 Y HA -0.340 4.210 4.550 0.000 0.000 0.284 239 Y C 2.469 178.071 175.900 -0.496 0.000 1.166 239 Y CA 2.136 60.134 58.100 -0.170 0.000 1.163 239 Y CB -1.402 37.031 38.460 -0.044 0.000 0.974 239 Y HN 0.043 nan 8.280 nan 0.000 0.511 240 N N -0.825 117.622 118.700 -0.423 0.000 2.171 240 N HA -0.116 4.624 4.740 0.000 0.000 0.184 240 N C 1.750 176.771 175.510 -0.815 0.000 1.021 240 N CA 1.162 53.658 53.050 -0.923 0.000 0.854 240 N CB -0.840 36.918 38.487 -1.214 0.000 0.994 240 N HN 0.259 nan 8.380 nan 0.000 0.426 241 F N 1.671 121.293 119.950 -0.548 0.000 2.146 241 F HA -0.021 4.506 4.527 0.000 0.000 0.298 241 F C 2.447 177.944 175.800 -0.504 0.000 1.096 241 F CA 0.990 58.744 58.000 -0.409 0.000 1.275 241 F CB -0.684 38.178 39.000 -0.229 0.000 1.008 241 F HN 0.004 nan 8.300 nan 0.000 0.480 242 A N -0.373 122.058 122.820 -0.649 0.000 1.940 242 A HA -0.273 4.047 4.320 0.000 0.000 0.219 242 A C 2.162 179.484 177.584 -0.436 0.000 1.176 242 A CA 2.033 53.637 52.037 -0.722 0.000 0.631 242 A CB -0.911 17.242 19.000 -1.410 0.000 0.814 242 A HN 0.468 nan 8.150 nan 0.000 0.446 243 E N -0.399 119.522 120.200 -0.466 0.000 2.077 243 E HA -0.126 4.225 4.350 0.000 0.000 0.193 243 E C 1.873 178.333 176.600 -0.234 0.000 0.989 243 E CA 1.356 57.479 56.400 -0.462 0.000 0.800 243 E CB -0.112 29.265 29.700 -0.539 0.000 0.746 243 E HN 0.321 nan 8.360 nan 0.000 0.452 244 V N 1.081 120.884 119.914 -0.184 0.000 2.343 244 V HA -0.277 3.844 4.120 0.000 0.000 0.247 244 V C 2.418 178.536 176.094 0.039 0.000 1.051 244 V CA 1.390 63.631 62.300 -0.099 0.000 1.036 244 V CB -0.359 31.277 31.823 -0.311 0.000 0.654 244 V HN 0.412 nan 8.190 nan 0.000 0.451 245 M N -0.433 119.158 119.600 -0.014 0.000 2.117 245 M HA -0.138 4.342 4.480 0.000 0.000 0.262 245 M C 2.280 178.651 176.300 0.118 0.000 1.065 245 M CA 1.928 57.262 55.300 0.057 0.000 1.114 245 M CB -1.768 30.831 32.600 -0.003 0.000 1.361 245 M HN 0.365 nan 8.290 nan 0.000 0.408 246 T N -0.685 113.910 114.554 0.069 0.000 2.746 246 T HA -0.181 4.169 4.350 0.000 0.000 0.267 246 T C 1.786 176.613 174.700 0.212 0.000 1.039 246 T CA 1.378 63.550 62.100 0.120 0.000 1.142 246 T CB -0.540 68.376 68.868 0.080 0.000 0.866 246 T HN 0.405 nan 8.240 nan 0.000 0.444 247 H N 1.165 120.343 119.070 0.179 0.000 2.362 247 H HA -0.168 4.388 4.556 0.001 0.000 0.294 247 H C 1.418 176.699 175.328 -0.078 0.000 1.113 247 H CA 1.997 58.115 56.048 0.117 0.000 1.253 247 H CB -0.258 29.556 29.762 0.086 0.000 1.363 247 H HN 0.518 nan 8.280 nan 0.000 0.494 248 H N -1.192 118.025 119.070 0.245 0.000 2.524 248 H HA 0.220 4.777 4.556 0.000 0.000 0.280 248 H C 1.252 176.614 175.328 0.058 0.000 1.018 248 H CA 0.525 56.664 56.048 0.152 0.000 1.165 248 H CB 0.267 30.123 29.762 0.156 0.000 1.411 248 H HN 0.594 nan 8.280 nan 0.000 0.569 249 G N 1.009 109.883 108.800 0.123 0.000 2.221 249 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 249 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 249 G C 0.029 174.982 174.900 0.088 0.000 1.041 249 G CA 0.358 45.504 45.100 0.077 0.000 0.807 249 G HN 0.405 nan 8.290 nan 0.000 0.502 250 K N -1.166 119.301 120.400 0.112 0.000 2.378 250 K HA 0.805 5.125 4.320 0.000 0.000 0.244 250 K C 0.407 177.059 176.600 0.086 0.000 1.039 250 K CA -1.077 55.271 56.287 0.102 0.000 0.863 250 K CB 1.587 34.151 32.500 0.107 0.000 1.326 250 K HN 0.236 nan 8.250 nan 0.000 0.460 251 R N 0.357 120.909 120.500 0.087 0.000 2.867 251 R HA 0.460 4.800 4.340 0.000 0.000 0.268 251 R C -0.666 175.682 176.300 0.079 0.000 1.014 251 R CA -0.994 55.149 56.100 0.072 0.000 0.946 251 R CB 0.944 31.294 30.300 0.083 0.000 1.208 251 R HN 0.316 nan 8.270 nan 0.000 0.477 252 L N 2.873 124.132 121.223 0.061 0.000 2.461 252 L HA 0.257 4.597 4.340 0.000 0.000 0.272 252 L C -1.842 175.121 176.870 0.156 0.000 1.197 252 L CA -1.697 53.205 54.840 0.103 0.000 0.836 252 L CB 0.162 42.264 42.059 0.073 0.000 1.105 252 L HN 0.279 nan 8.230 nan 0.000 0.477 253 P HA 0.096 nan 4.420 nan 0.000 0.275 253 P C -0.886 176.555 177.300 0.235 0.000 1.228 253 P CA -0.474 62.743 63.100 0.195 0.000 0.786 253 P CB 0.656 32.532 31.700 0.292 0.000 0.927 254 N N 0.996 119.767 118.700 0.117 0.000 2.288 254 N HA -0.021 4.720 4.740 0.000 0.000 0.237 254 N C 1.242 176.797 175.510 0.074 0.000 1.311 254 N CA -0.092 53.051 53.050 0.154 0.000 0.909 254 N CB -0.018 38.505 38.487 0.060 0.000 1.167 254 N HN 0.533 nan 8.380 nan 0.000 0.476 255 Y N 0.703 120.974 120.300 -0.048 0.000 2.145 255 Y HA -0.266 4.285 4.550 0.000 0.000 0.286 255 Y C 2.214 178.004 175.900 -0.183 0.000 1.145 255 Y CA 1.110 59.014 58.100 -0.328 0.000 1.148 255 Y CB 0.162 38.666 38.460 0.073 0.000 0.981 255 Y HN 0.595 nan 8.280 nan 0.000 0.507 256 N N 0.456 119.196 118.700 0.068 0.000 2.244 256 N HA -0.211 4.529 4.740 0.000 0.000 0.183 256 N C 1.217 176.701 175.510 -0.043 0.000 1.016 256 N CA 1.754 54.788 53.050 -0.025 0.000 0.866 256 N CB -0.679 37.784 38.487 -0.040 0.000 0.980 256 N HN 0.503 nan 8.380 nan 0.000 0.430 257 E N -0.340 119.781 120.200 -0.131 0.000 2.072 257 E HA -0.064 4.286 4.350 0.000 0.000 0.190 257 E C 1.582 178.222 176.600 0.067 0.000 0.982 257 E CA 0.665 56.886 56.400 -0.299 0.000 0.803 257 E CB -0.246 29.068 29.700 -0.643 0.000 0.755 257 E HN 0.302 nan 8.360 nan 0.000 0.453 258 F N 2.404 122.305 119.950 -0.082 0.000 2.102 258 F HA -0.251 4.276 4.527 0.000 0.000 0.298 258 F C 2.558 178.396 175.800 0.064 0.000 1.105 258 F CA 2.086 60.060 58.000 -0.043 0.000 1.239 258 F CB -0.155 38.642 39.000 -0.338 0.000 0.991 258 F HN -0.040 nan 8.300 nan 0.000 0.474 259 Q N 0.318 120.221 119.800 0.172 0.000 2.124 259 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 259 Q C 2.145 178.219 176.000 0.125 0.000 0.977 259 Q CA 1.608 57.499 55.803 0.147 0.000 0.850 259 Q CB -0.818 27.992 28.738 0.121 0.000 0.901 259 Q HN 0.394 nan 8.270 nan 0.000 0.429 260 A N 1.892 124.789 122.820 0.130 0.000 1.855 260 A HA -0.103 4.218 4.320 0.000 0.000 0.215 260 A C 2.214 179.931 177.584 0.222 0.000 1.191 260 A CA 1.441 53.581 52.037 0.171 0.000 0.613 260 A CB -0.733 18.374 19.000 0.179 0.000 0.829 260 A HN 0.538 nan 8.150 nan 0.000 0.442 261 L N -1.931 119.370 121.223 0.131 0.000 2.141 261 L HA 0.157 4.497 4.340 0.000 0.000 0.209 261 L C 2.176 179.107 176.870 0.102 0.000 1.094 261 L CA 2.278 57.157 54.840 0.065 0.000 0.763 261 L CB -0.853 41.238 42.059 0.053 0.000 0.908 261 L HN 0.183 nan 8.230 nan 0.000 0.437 262 A N -1.032 121.720 122.820 -0.113 0.000 2.195 262 A HA 0.170 4.491 4.320 0.000 0.000 0.210 262 A C 0.945 178.536 177.584 0.012 0.000 1.165 262 A CA -0.408 51.531 52.037 -0.163 0.000 0.806 262 A CB -0.834 17.858 19.000 -0.514 0.000 0.847 262 A HN 0.402 nan 8.150 nan 0.000 0.482 263 F N 0.963 120.917 119.950 0.006 0.000 2.623 263 F HA 0.343 4.871 4.527 0.001 0.000 0.383 263 F C 1.358 177.084 175.800 -0.123 0.000 1.077 263 F CA 1.488 59.482 58.000 -0.011 0.000 1.268 263 F CB 0.380 39.413 39.000 0.054 0.000 1.053 263 F HN 0.326 nan 8.300 nan 0.000 0.571 264 G N 2.838 111.078 108.800 -0.933 0.000 2.316 264 G HA2 -0.237 3.723 3.960 0.000 0.000 0.203 264 G HA3 -0.237 3.723 3.960 0.000 0.000 0.203 264 G C 0.517 175.183 174.900 -0.390 0.000 0.999 264 G CA -0.093 44.588 45.100 -0.698 0.000 0.649 264 G HN 0.915 nan 8.290 nan 0.000 0.489 265 T N 1.877 116.281 114.554 -0.251 0.000 2.855 265 T HA 0.437 4.787 4.350 0.000 0.000 0.314 265 T C 0.849 175.467 174.700 -0.137 0.000 1.077 265 T CA 1.189 63.225 62.100 -0.107 0.000 1.095 265 T CB 0.265 69.156 68.868 0.038 0.000 0.987 265 T HN 0.340 nan 8.240 nan 0.000 0.546 266 T N 5.693 120.181 114.554 -0.109 0.000 2.751 266 T HA 0.133 4.483 4.350 0.000 0.000 0.290 266 T C 0.308 175.009 174.700 0.003 0.000 0.919 266 T CA -0.495 61.540 62.100 -0.109 0.000 1.136 266 T CB 0.165 68.916 68.868 -0.194 0.000 0.875 266 T HN 0.489 nan 8.240 nan 0.000 0.532 267 E N 1.965 122.155 120.200 -0.018 0.000 2.392 267 E HA 0.364 4.715 4.350 0.000 0.000 0.256 267 E C 0.981 177.609 176.600 0.045 0.000 1.145 267 E CA -0.156 56.263 56.400 0.032 0.000 0.929 267 E CB 0.374 30.086 29.700 0.021 0.000 0.998 267 E HN 0.822 nan 8.360 nan 0.000 0.442 268 A N 1.353 124.213 122.820 0.066 0.000 2.704 268 A HA -0.186 4.134 4.320 0.000 0.000 0.299 268 A C -0.034 177.570 177.584 0.033 0.000 1.507 268 A CA 1.520 53.586 52.037 0.048 0.000 0.776 268 A CB -1.999 17.022 19.000 0.034 0.000 1.027 268 A HN 0.390 nan 8.150 nan 0.000 0.475 269 T N -0.139 114.466 114.554 0.086 0.000 2.933 269 T HA 0.662 5.012 4.350 0.000 0.000 0.305 269 T C -0.250 174.587 174.700 0.228 0.000 1.092 269 T CA 0.132 62.314 62.100 0.136 0.000 1.008 269 T CB 1.967 70.922 68.868 0.146 0.000 1.102 269 T HN 0.545 nan 8.240 nan 0.000 0.469 270 S N 0.581 116.387 115.700 0.177 0.000 2.638 270 S HA 0.485 4.956 4.470 0.000 0.000 0.302 270 S C 1.415 176.161 174.600 0.243 0.000 1.096 270 S CA -0.680 57.582 58.200 0.103 0.000 0.953 270 S CB 1.920 65.131 63.200 0.018 0.000 1.107 270 S HN 0.746 nan 8.310 nan 0.000 0.503 271 S N 1.160 116.915 115.700 0.091 0.000 2.400 271 S HA 0.096 4.566 4.470 0.000 0.000 0.232 271 S C 1.122 175.862 174.600 0.233 0.000 1.025 271 S CA 1.763 60.104 58.200 0.234 0.000 0.993 271 S CB -1.040 62.228 63.200 0.114 0.000 0.808 271 S HN 1.516 nan 8.310 nan 0.000 0.478 272 G N -0.577 108.355 108.800 0.219 0.000 2.693 272 G HA2 0.292 4.252 3.960 0.000 0.000 0.226 272 G HA3 0.292 4.252 3.960 0.000 0.000 0.226 272 G C 0.723 175.743 174.900 0.199 0.000 1.354 272 G CA -0.272 44.939 45.100 0.185 0.000 0.873 272 G HN 1.776 nan 8.290 nan 0.000 0.562 273 G N -2.715 106.165 108.800 0.133 0.000 2.569 273 G HA2 0.255 4.216 3.960 0.000 0.000 0.259 273 G HA3 0.255 4.216 3.960 0.000 0.000 0.259 273 G C 1.191 176.126 174.900 0.058 0.000 1.263 273 G CA 2.210 47.340 45.100 0.051 0.000 0.928 273 G HN 2.748 nan 8.290 nan 0.000 0.572 274 T N -3.148 111.304 114.554 -0.171 0.000 3.043 274 T HA 0.515 4.865 4.350 0.000 0.000 0.272 274 T C 0.176 174.426 174.700 -0.750 0.000 0.990 274 T CA 1.304 63.301 62.100 -0.173 0.000 0.897 274 T CB 0.752 69.589 68.868 -0.051 0.000 1.111 274 T HN 1.083 nan 8.240 nan 0.000 0.529 275 D N -0.366 119.234 120.400 -1.333 0.000 2.728 275 D HA 0.372 5.012 4.640 0.000 0.000 0.249 275 D C -1.903 173.761 176.300 -1.061 0.000 1.225 275 D CA -0.457 52.566 54.000 -1.627 0.000 0.748 275 D CB 1.860 42.240 40.800 -0.699 0.000 1.326 275 D HN -0.034 nan 8.370 nan 0.000 0.426 276 V N 3.813 123.257 119.914 -0.782 0.000 2.380 276 V HA 0.335 4.455 4.120 0.000 0.000 0.272 276 V C -1.533 174.485 176.094 -0.127 0.000 1.011 276 V CA -0.943 61.212 62.300 -0.242 0.000 0.826 276 V CB 1.450 33.271 31.823 -0.004 0.000 1.040 276 V HN 0.457 nan 8.190 nan 0.000 0.441 277 P HA 0.087 nan 4.420 nan 0.000 0.226 277 P C 0.439 177.712 177.300 -0.045 0.000 1.161 277 P CA 0.633 63.690 63.100 -0.072 0.000 0.804 277 P CB 0.609 32.257 31.700 -0.086 0.000 0.829 278 T N 0.130 114.649 114.554 -0.058 0.000 2.886 278 T HA 0.344 4.695 4.350 0.000 0.000 0.292 278 T C -0.361 174.284 174.700 -0.093 0.000 1.012 278 T CA -0.466 61.580 62.100 -0.091 0.000 0.982 278 T CB 1.684 70.473 68.868 -0.132 0.000 1.018 278 T HN 0.020 nan 8.240 nan 0.000 0.451 279 T N -0.132 114.351 114.554 -0.118 0.000 2.916 279 T HA 0.443 4.794 4.350 0.000 0.000 0.303 279 T C 1.442 176.015 174.700 -0.212 0.000 1.025 279 T CA 0.291 62.345 62.100 -0.077 0.000 1.142 279 T CB 0.377 69.204 68.868 -0.068 0.000 0.947 279 T HN 1.348 nan 8.240 nan 0.000 0.544 280 G N 1.270 110.031 108.800 -0.065 0.000 2.179 280 G HA2 -0.130 3.830 3.960 0.000 0.000 0.257 280 G HA3 -0.130 3.830 3.960 0.000 0.000 0.257 280 G C -0.021 174.436 174.900 -0.738 0.000 1.010 280 G CA 0.089 45.001 45.100 -0.314 0.000 0.736 280 G HN 1.176 nan 8.290 nan 0.000 0.513 281 V N -0.254 119.439 119.914 -0.367 0.000 2.888 281 V HA 0.437 4.558 4.120 0.000 0.000 0.309 281 V C 0.130 176.309 176.094 0.142 0.000 1.114 281 V CA -1.535 60.667 62.300 -0.163 0.000 0.940 281 V CB 1.934 33.652 31.823 -0.175 0.000 1.021 281 V HN 0.269 nan 8.190 nan 0.000 0.426 282 N N 2.127 121.019 118.700 0.320 0.000 2.353 282 N HA 0.150 4.890 4.740 0.000 0.000 0.248 282 N C 0.468 176.055 175.510 0.128 0.000 1.240 282 N CA 0.906 54.125 53.050 0.281 0.000 0.862 282 N CB 0.679 39.300 38.487 0.222 0.000 1.086 282 N HN 0.965 nan 8.380 nan 0.000 0.453 283 G N 0.075 108.938 108.800 0.105 0.000 2.606 283 G HA2 0.144 4.105 3.960 0.000 0.000 0.252 283 G HA3 0.144 4.105 3.960 0.000 0.000 0.252 283 G C -0.390 174.478 174.900 -0.054 0.000 1.206 283 G CA -0.454 44.635 45.100 -0.019 0.000 0.861 283 G HN 0.452 nan 8.290 nan 0.000 0.561 284 T N 0.579 115.044 114.554 -0.147 0.000 2.761 284 T HA 0.390 4.741 4.350 0.000 0.000 0.287 284 T C 1.448 176.090 174.700 -0.097 0.000 0.931 284 T CA 1.140 63.166 62.100 -0.124 0.000 1.164 284 T CB 0.432 69.198 68.868 -0.170 0.000 0.876 284 T HN 1.691 nan 8.240 nan 0.000 0.534 285 G N 2.914 111.690 108.800 -0.039 0.000 2.203 285 G HA2 -0.129 3.831 3.960 0.000 0.000 0.263 285 G HA3 -0.129 3.831 3.960 0.000 0.000 0.263 285 G C 0.351 175.257 174.900 0.010 0.000 1.012 285 G CA -0.161 44.932 45.100 -0.011 0.000 0.749 285 G HN 1.230 nan 8.290 nan 0.000 0.512 286 A N -0.120 122.712 122.820 0.021 0.000 2.540 286 A HA 0.550 4.870 4.320 0.000 0.000 0.239 286 A C 1.708 179.334 177.584 0.071 0.000 1.061 286 A CA 1.521 53.598 52.037 0.067 0.000 0.758 286 A CB 0.197 19.262 19.000 0.108 0.000 0.991 286 A HN 1.523 nan 8.150 nan 0.000 0.502 287 T N -0.466 114.139 114.554 0.085 0.000 3.067 287 T HA 0.167 4.517 4.350 0.000 0.000 0.257 287 T C 0.704 175.437 174.700 0.054 0.000 1.105 287 T CA 0.884 63.019 62.100 0.058 0.000 1.104 287 T CB 0.002 68.899 68.868 0.048 0.000 0.925 287 T HN 0.393 nan 8.240 nan 0.000 0.498 288 S N 1.254 117.019 115.700 0.109 0.000 2.478 288 S HA 0.758 5.228 4.470 0.000 0.000 0.312 288 S C 0.210 174.871 174.600 0.102 0.000 1.094 288 S CA -0.917 57.322 58.200 0.064 0.000 1.081 288 S CB 1.341 64.598 63.200 0.095 0.000 1.007 288 S HN 0.720 nan 8.310 nan 0.000 0.475 289 A N 3.681 126.485 122.820 -0.026 0.000 2.429 289 A HA 0.203 4.524 4.320 0.000 0.000 0.242 289 A C 1.421 179.014 177.584 0.014 0.000 1.088 289 A CA -0.251 51.767 52.037 -0.032 0.000 0.784 289 A CB -0.012 18.874 19.000 -0.190 0.000 1.038 289 A HN 1.106 nan 8.150 nan 0.000 0.501 290 W N 1.902 123.291 121.300 0.149 0.000 2.350 290 W HA -0.206 4.454 4.660 0.000 0.000 0.289 290 W C 1.155 177.785 176.519 0.185 0.000 1.215 290 W CA 1.223 58.717 57.345 0.248 0.000 1.236 290 W CB -0.893 28.695 29.460 0.213 0.000 1.130 290 W HN 0.868 nan 8.180 nan 0.000 0.541 291 N N 1.625 119.893 118.700 -0.719 0.000 2.512 291 N HA -0.159 4.581 4.740 0.000 0.000 0.183 291 N C 1.376 176.629 175.510 -0.429 0.000 1.073 291 N CA 0.924 53.506 53.050 -0.780 0.000 0.911 291 N CB -0.780 36.964 38.487 -1.240 0.000 0.964 291 N HN 0.096 nan 8.380 nan 0.000 0.447 292 I N 0.482 120.728 120.570 -0.539 0.000 2.530 292 I HA -0.163 4.007 4.170 0.000 0.000 0.257 292 I C 0.635 176.279 176.117 -0.787 0.000 1.179 292 I CA 0.928 61.771 61.300 -0.762 0.000 1.440 292 I CB -1.005 36.343 38.000 -1.087 0.000 1.087 292 I HN -0.005 nan 8.210 nan 0.000 0.440 293 F N 0.068 120.017 119.950 -0.003 0.000 2.668 293 F HA 0.204 4.731 4.527 0.000 0.000 0.301 293 F C 1.035 176.864 175.800 0.047 0.000 1.106 293 F CA -0.481 57.536 58.000 0.029 0.000 1.289 293 F CB -0.732 38.316 39.000 0.079 0.000 1.006 293 F HN -0.247 nan 8.300 nan 0.000 0.535 294 T N 1.061 115.689 114.554 0.124 0.000 2.851 294 T HA 0.291 4.641 4.350 0.000 0.000 0.298 294 T C 0.649 175.348 174.700 -0.002 0.000 0.977 294 T CA -0.364 61.801 62.100 0.109 0.000 1.126 294 T CB 0.998 69.934 68.868 0.114 0.000 0.916 294 T HN 0.307 nan 8.240 nan 0.000 0.529 295 S N 2.575 118.273 115.700 -0.004 0.000 2.661 295 S HA 0.258 4.729 4.470 0.000 0.000 0.265 295 S C 1.497 175.972 174.600 -0.207 0.000 1.225 295 S CA -0.785 57.358 58.200 -0.095 0.000 0.986 295 S CB 0.764 63.961 63.200 -0.005 0.000 1.008 295 S HN 0.760 nan 8.310 nan 0.000 0.565 296 K N -0.231 119.902 120.400 -0.446 0.000 2.152 296 K HA -0.088 4.232 4.320 0.000 0.000 0.206 296 K C 1.047 177.262 176.600 -0.642 0.000 1.048 296 K CA 1.592 57.478 56.287 -0.670 0.000 0.933 296 K CB -0.262 31.634 32.500 -1.007 0.000 0.721 296 K HN 0.837 nan 8.250 nan 0.000 0.447 297 W N -0.468 120.790 121.300 -0.070 0.000 3.290 297 W HA 0.315 4.975 4.660 0.001 0.000 0.287 297 W C 0.988 177.535 176.519 0.046 0.000 1.288 297 W CA 0.007 57.273 57.345 -0.132 0.000 1.725 297 W CB 0.513 29.778 29.460 -0.325 0.000 1.103 297 W HN 0.273 nan 8.180 nan 0.000 0.670 298 G N 0.286 109.178 108.800 0.152 0.000 2.131 298 G HA2 -0.261 3.699 3.960 0.000 0.000 0.223 298 G HA3 -0.261 3.699 3.960 0.000 0.000 0.223 298 G C -0.134 174.801 174.900 0.058 0.000 0.990 298 G CA -0.308 44.869 45.100 0.128 0.000 0.671 298 G HN 0.019 nan 8.290 nan 0.000 0.521 299 V N 1.351 121.302 119.914 0.062 0.000 2.446 299 V HA 0.327 4.448 4.120 0.000 0.000 0.276 299 V C 1.164 177.276 176.094 0.030 0.000 1.030 299 V CA -0.178 62.126 62.300 0.008 0.000 1.033 299 V CB 1.362 33.207 31.823 0.037 0.000 0.993 299 V HN 0.262 nan 8.190 nan 0.000 0.477 300 V N 5.999 125.891 119.914 -0.036 0.000 2.546 300 V HA 0.201 4.322 4.120 0.000 0.000 0.284 300 V C 0.595 176.797 176.094 0.181 0.000 1.050 300 V CA -0.258 62.109 62.300 0.111 0.000 0.981 300 V CB 0.920 32.762 31.823 0.033 0.000 0.990 300 V HN 1.074 nan 8.190 nan 0.000 0.474 301 Q N 2.052 122.035 119.800 0.305 0.000 2.451 301 Q HA -0.282 4.058 4.340 0.000 0.000 0.305 301 Q C 1.298 177.390 176.000 0.152 0.000 1.345 301 Q CA 0.607 56.564 55.803 0.256 0.000 0.854 301 Q CB -1.338 27.521 28.738 0.202 0.000 1.162 301 Q HN 1.026 nan 8.270 nan 0.000 0.440 302 A N -0.196 122.723 122.820 0.166 0.000 1.969 302 A HA 0.050 4.371 4.320 0.000 0.000 0.218 302 A C 1.044 178.693 177.584 0.107 0.000 1.169 302 A CA 1.589 53.678 52.037 0.086 0.000 0.635 302 A CB 0.226 19.246 19.000 0.033 0.000 0.810 302 A HN 0.789 nan 8.150 nan 0.000 0.445 303 S N -5.246 110.512 115.700 0.097 0.000 2.638 303 S HA 0.530 5.000 4.470 0.000 0.000 0.274 303 S C 0.703 175.144 174.600 -0.265 0.000 1.157 303 S CA 0.398 58.622 58.200 0.040 0.000 0.826 303 S CB 0.937 64.216 63.200 0.133 0.000 1.139 303 S HN 1.919 nan 8.310 nan 0.000 0.474 304 G N -0.480 108.127 108.800 -0.322 0.000 2.186 304 G HA2 -0.296 3.664 3.960 0.000 0.000 0.266 304 G HA3 -0.296 3.664 3.960 0.000 0.000 0.266 304 G C 0.797 175.383 174.900 -0.523 0.000 0.982 304 G CA 0.678 45.504 45.100 -0.455 0.000 0.670 304 G HN 1.063 nan 8.290 nan 0.000 0.533 305 C N -1.739 117.315 119.300 -0.409 0.000 2.463 305 C HA 0.735 5.195 4.460 0.000 0.000 0.322 305 C C 0.724 175.730 174.990 0.027 0.000 1.556 305 C CA 0.386 59.303 59.018 -0.169 0.000 2.225 305 C CB -0.330 27.320 27.740 -0.149 0.000 1.995 305 C HN 0.393 nan 8.230 nan 0.000 0.678 306 L N -0.595 120.598 121.223 -0.049 0.000 2.408 306 L HA 0.449 4.789 4.340 0.000 0.000 0.268 306 L C -1.327 175.442 176.870 -0.168 0.000 0.986 306 L CA -0.042 54.769 54.840 -0.049 0.000 0.820 306 L CB 1.016 43.115 42.059 0.067 0.000 1.303 306 L HN 0.444 nan 8.230 nan 0.000 0.411 307 W N 1.764 122.893 121.300 -0.285 0.000 2.209 307 W HA 0.293 4.953 4.660 0.000 0.000 0.344 307 W C 0.847 177.124 176.519 -0.404 0.000 1.285 307 W CA 0.377 57.476 57.345 -0.410 0.000 1.267 307 W CB 0.512 29.603 29.460 -0.615 0.000 1.167 307 W HN 0.335 nan 8.180 nan 0.000 0.574 308 T N 2.897 117.388 114.554 -0.105 0.000 2.859 308 T HA 0.331 4.681 4.350 0.000 0.000 0.281 308 T C -0.710 173.813 174.700 -0.294 0.000 1.005 308 T CA -0.720 61.282 62.100 -0.164 0.000 1.025 308 T CB 0.404 69.305 68.868 0.054 0.000 0.977 308 T HN 0.329 nan 8.240 nan 0.000 0.458 309 W N 2.565 123.681 121.300 -0.307 0.000 2.193 309 W HA 0.468 5.128 4.660 0.001 0.000 0.338 309 W C 1.151 177.546 176.519 -0.206 0.000 1.310 309 W CA -0.344 56.830 57.345 -0.285 0.000 1.243 309 W CB 0.473 29.794 29.460 -0.231 0.000 1.165 309 W HN 0.896 nan 8.180 nan 0.000 0.566 310 G N 1.349 110.137 108.800 -0.020 0.000 2.509 310 G HA2 0.104 4.064 3.960 0.000 0.000 0.328 310 G HA3 0.104 4.064 3.960 0.000 0.000 0.328 310 G C -0.366 174.633 174.900 0.165 0.000 1.194 310 G CA -0.778 44.338 45.100 0.028 0.000 0.967 310 G HN 0.469 nan 8.290 nan 0.000 0.488 311 N N -0.634 118.196 118.700 0.217 0.000 2.378 311 N HA 0.159 4.899 4.740 0.000 0.000 0.243 311 N C -0.330 175.265 175.510 0.142 0.000 1.137 311 N CA -0.055 53.144 53.050 0.249 0.000 0.862 311 N CB 0.198 38.831 38.487 0.243 0.000 1.116 311 N HN 0.518 nan 8.380 nan 0.000 0.499 312 E N -0.831 119.329 120.200 -0.067 0.000 2.288 312 E HA 0.449 4.800 4.350 0.000 0.000 0.268 312 E C -1.381 175.050 176.600 -0.282 0.000 0.885 312 E CA -0.553 55.868 56.400 0.034 0.000 0.767 312 E CB 1.318 31.206 29.700 0.313 0.000 1.220 312 E HN -0.016 nan 8.360 nan 0.000 0.427 313 F N 1.245 121.282 119.950 0.145 0.000 2.561 313 F HA 0.881 5.408 4.527 0.001 0.000 0.321 313 F C 0.705 176.622 175.800 0.195 0.000 1.065 313 F CA 0.044 58.090 58.000 0.076 0.000 0.934 313 F CB 2.602 41.542 39.000 -0.100 0.000 1.215 313 F HN 0.571 nan 8.300 nan 0.000 0.471 314 G N 0.102 109.114 108.800 0.354 0.000 2.368 314 G HA2 0.528 4.488 3.960 0.000 0.000 0.302 314 G HA3 0.528 4.488 3.960 0.000 0.000 0.302 314 G C -0.513 174.465 174.900 0.130 0.000 1.329 314 G CA 0.243 45.424 45.100 0.135 0.000 0.935 314 G HN 1.607 nan 8.290 nan 0.000 0.590 315 G N -2.013 106.744 108.800 -0.071 0.000 2.481 315 G HA2 0.201 4.161 3.960 0.000 0.000 0.230 315 G HA3 0.201 4.161 3.960 0.000 0.000 0.230 315 G C 0.186 175.056 174.900 -0.051 0.000 1.210 315 G CA 0.510 45.565 45.100 -0.074 0.000 0.936 315 G HN 1.959 nan 8.290 nan 0.000 0.583 316 V N 2.693 122.573 119.914 -0.057 0.000 2.655 316 V HA 0.336 4.457 4.120 0.000 0.000 0.300 316 V C 0.439 176.505 176.094 -0.047 0.000 1.044 316 V CA -0.239 62.021 62.300 -0.066 0.000 1.095 316 V CB 1.054 32.823 31.823 -0.091 0.000 0.952 316 V HN 0.645 nan 8.190 nan 0.000 0.485 317 N N 2.700 121.368 118.700 -0.053 0.000 2.466 317 N HA 0.493 5.234 4.740 0.000 0.000 0.294 317 N C 0.374 175.844 175.510 -0.067 0.000 1.129 317 N CA -0.085 52.932 53.050 -0.055 0.000 0.931 317 N CB 1.706 40.155 38.487 -0.064 0.000 1.193 317 N HN 0.769 nan 8.380 nan 0.000 0.500 318 G N -0.582 108.174 108.800 -0.074 0.000 2.588 318 G HA2 0.451 4.411 3.960 0.000 0.000 0.278 318 G HA3 0.451 4.411 3.960 0.000 0.000 0.278 318 G C -0.153 174.664 174.900 -0.138 0.000 1.307 318 G CA -0.376 44.672 45.100 -0.087 0.000 1.016 318 G HN 0.651 nan 8.290 nan 0.000 0.503 319 A N -0.663 122.064 122.820 -0.155 0.000 2.483 319 A HA 0.421 4.741 4.320 0.000 0.000 0.238 319 A C 1.032 178.380 177.584 -0.394 0.000 1.070 319 A CA 0.160 52.069 52.037 -0.214 0.000 0.770 319 A CB 0.140 19.035 19.000 -0.174 0.000 1.008 319 A HN 0.665 nan 8.150 nan 0.000 0.497 320 S N 1.725 117.152 115.700 -0.454 0.000 3.811 320 S HA 0.227 4.697 4.470 0.000 0.000 0.205 320 S C 0.048 173.989 174.600 -1.098 0.000 1.445 320 S CA 0.071 57.741 58.200 -0.883 0.000 1.097 320 S CB -1.023 61.919 63.200 -0.430 0.000 1.350 320 S HN 0.742 nan 8.310 nan 0.000 0.471 321 E N -0.181 119.447 120.200 -0.953 0.000 2.413 321 E HA 0.250 4.600 4.350 0.000 0.000 0.277 321 E C -1.568 174.833 176.600 -0.332 0.000 0.958 321 E CA -1.095 55.005 56.400 -0.500 0.000 0.779 321 E CB 0.578 30.183 29.700 -0.158 0.000 1.278 321 E HN 0.150 nan 8.360 nan 0.000 0.456 322 Y N 1.138 121.505 120.300 0.112 0.000 2.697 322 Y HA 0.144 4.695 4.550 0.000 0.000 0.349 322 Y C 0.139 176.058 175.900 0.033 0.000 1.120 322 Y CA 0.492 58.664 58.100 0.121 0.000 1.468 322 Y CB 0.492 39.032 38.460 0.133 0.000 1.182 322 Y HN 0.290 nan 8.280 nan 0.000 0.525 323 T N 2.978 117.598 114.554 0.110 0.000 2.756 323 T HA 0.522 4.872 4.350 0.000 0.000 0.290 323 T C 0.207 174.950 174.700 0.071 0.000 0.985 323 T CA -0.816 61.321 62.100 0.060 0.000 0.955 323 T CB 1.000 69.871 68.868 0.004 0.000 0.930 323 T HN 0.662 nan 8.240 nan 0.000 0.451 324 A N 4.155 127.010 122.820 0.059 0.000 2.922 324 A HA 0.344 4.665 4.320 0.000 0.000 0.298 324 A C 0.860 178.460 177.584 0.025 0.000 1.588 324 A CA -0.759 51.300 52.037 0.037 0.000 1.288 324 A CB -0.676 18.341 19.000 0.028 0.000 1.130 324 A HN 0.775 nan 8.150 nan 0.000 0.557 325 N N 0.213 118.931 118.700 0.030 0.000 2.433 325 N HA -0.003 4.737 4.740 0.000 0.000 0.270 325 N C 0.304 175.837 175.510 0.039 0.000 1.354 325 N CA 0.332 53.410 53.050 0.045 0.000 0.889 325 N CB -0.290 38.239 38.487 0.071 0.000 1.285 325 N HN 0.276 nan 8.380 nan 0.000 0.503 326 T N -4.327 110.183 114.554 -0.073 0.000 3.176 326 T HA 0.405 4.755 4.350 0.000 0.000 0.263 326 T C 1.183 175.723 174.700 -0.267 0.000 1.021 326 T CA 0.078 61.986 62.100 -0.320 0.000 0.905 326 T CB -0.434 68.166 68.868 -0.447 0.000 1.057 326 T HN 0.397 nan 8.240 nan 0.000 0.558 327 G N 0.665 109.409 108.800 -0.094 0.000 2.147 327 G HA2 0.152 4.113 3.960 0.000 0.000 0.244 327 G HA3 0.152 4.113 3.960 0.000 0.000 0.244 327 G C 0.948 175.821 174.900 -0.046 0.000 1.005 327 G CA 0.104 45.175 45.100 -0.049 0.000 0.713 327 G HN 1.841 nan 8.290 nan 0.000 0.515 328 G N -1.188 107.580 108.800 -0.052 0.000 2.132 328 G HA2 -0.206 3.754 3.960 0.000 0.000 0.228 328 G HA3 -0.206 3.754 3.960 0.000 0.000 0.228 328 G C 0.464 175.336 174.900 -0.047 0.000 1.000 328 G CA 0.786 45.865 45.100 -0.036 0.000 0.693 328 G HN 1.150 nan 8.290 nan 0.000 0.515 329 R N -0.064 120.385 120.500 -0.085 0.000 2.700 329 R HA 0.510 4.850 4.340 0.000 0.000 0.377 329 R C 1.023 177.274 176.300 -0.082 0.000 1.130 329 R CA 0.350 56.400 56.100 -0.085 0.000 1.055 329 R CB 0.587 30.819 30.300 -0.115 0.000 1.387 329 R HN 1.442 nan 8.270 nan 0.000 0.580 330 G N 0.026 108.791 108.800 -0.058 0.000 2.434 330 G HA2 -0.167 3.794 3.960 0.000 0.000 0.671 330 G HA3 -0.167 3.794 3.960 0.000 0.000 0.671 330 G C -0.911 173.985 174.900 -0.008 0.000 1.280 330 G CA -0.959 44.123 45.100 -0.031 0.000 0.975 330 G HN 0.079 nan 8.290 nan 0.000 0.510 331 S N -1.205 114.522 115.700 0.046 0.000 2.568 331 S HA 0.822 5.292 4.470 0.000 0.000 0.302 331 S C 0.249 174.947 174.600 0.164 0.000 1.082 331 S CA -0.008 58.263 58.200 0.118 0.000 1.009 331 S CB 1.689 65.008 63.200 0.199 0.000 1.069 331 S HN 1.886 nan 8.310 nan 0.000 0.500 332 V N 1.072 121.069 119.914 0.139 0.000 2.628 332 V HA 0.700 4.820 4.120 0.000 0.000 0.306 332 V C -1.435 174.694 176.094 0.059 0.000 1.045 332 V CA -0.756 61.605 62.300 0.101 0.000 0.905 332 V CB 1.287 33.143 31.823 0.055 0.000 0.997 332 V HN 0.875 nan 8.190 nan 0.000 0.436 333 Y N 3.907 124.122 120.300 -0.142 0.000 2.331 333 Y HA 0.627 5.177 4.550 0.001 0.000 0.334 333 Y C 0.651 176.432 175.900 -0.198 0.000 0.960 333 Y CA -0.024 57.894 58.100 -0.303 0.000 1.130 333 Y CB 1.475 39.572 38.460 -0.605 0.000 1.164 333 Y HN 1.588 nan 8.280 nan 0.000 0.458 334 A N 4.243 126.854 122.820 -0.349 0.000 2.687 334 A HA -0.301 4.019 4.320 0.000 0.000 0.299 334 A C 0.027 177.555 177.584 -0.093 0.000 1.497 334 A CA 1.078 52.998 52.037 -0.195 0.000 0.751 334 A CB -1.994 16.954 19.000 -0.087 0.000 1.048 334 A HN 0.759 nan 8.150 nan 0.000 0.464 335 Q N 0.645 120.388 119.800 -0.096 0.000 2.262 335 Q HA 0.434 4.774 4.340 0.000 0.000 0.272 335 Q C -1.722 174.244 176.000 -0.056 0.000 1.076 335 Q CA -1.241 54.515 55.803 -0.079 0.000 0.905 335 Q CB 0.600 29.302 28.738 -0.060 0.000 1.182 335 Q HN 0.593 nan 8.270 nan 0.000 0.390 336 P HA 0.134 nan 4.420 nan 0.000 0.274 336 P C -1.013 176.340 177.300 0.088 0.000 1.246 336 P CA -0.360 62.756 63.100 0.026 0.000 0.795 336 P CB 0.653 32.390 31.700 0.062 0.000 1.006 337 A N 1.137 124.000 122.820 0.072 0.000 2.466 337 A HA 0.444 4.764 4.320 0.000 0.000 0.238 337 A C 0.475 178.033 177.584 -0.043 0.000 1.074 337 A CA 0.017 52.068 52.037 0.023 0.000 0.774 337 A CB -0.595 18.399 19.000 -0.011 0.000 1.015 337 A HN 0.620 nan 8.150 nan 0.000 0.498 338 A N 1.485 124.129 122.820 -0.294 0.000 2.274 338 A HA 0.637 4.958 4.320 0.000 0.000 0.309 338 A C 0.718 177.957 177.584 -0.576 0.000 1.226 338 A CA 0.074 51.619 52.037 -0.820 0.000 0.853 338 A CB 0.004 18.262 19.000 -1.238 0.000 1.146 338 A HN 2.209 nan 8.150 nan 0.000 0.518 339 A N 2.340 124.586 122.820 -0.957 0.000 2.555 339 A HA 0.471 4.792 4.320 0.000 0.000 0.233 339 A C -0.110 176.687 177.584 -1.312 0.000 1.060 339 A CA 0.419 51.492 52.037 -1.606 0.000 0.759 339 A CB -0.211 17.433 19.000 -2.259 0.000 0.995 339 A HN 0.868 nan 8.150 nan 0.000 0.506 340 L N 1.780 122.126 121.223 -1.463 0.000 2.362 340 L HA 0.608 4.948 4.340 0.000 0.000 0.275 340 L C -1.261 175.056 176.870 -0.920 0.000 0.998 340 L CA -0.342 53.809 54.840 -1.148 0.000 0.820 340 L CB 1.614 42.903 42.059 -1.283 0.000 1.270 340 L HN 0.637 nan 8.230 nan 0.000 0.415 341 F N 0.723 120.445 119.950 -0.380 0.000 2.532 341 F HA 0.720 5.247 4.527 0.000 0.000 0.321 341 F C 0.957 176.335 175.800 -0.703 0.000 1.089 341 F CA -0.441 57.115 58.000 -0.740 0.000 0.926 341 F CB 1.988 39.994 39.000 -1.656 0.000 1.168 341 F HN 0.614 nan 8.300 nan 0.000 0.459 342 G N 0.618 109.197 108.800 -0.368 0.000 2.284 342 G HA2 0.260 4.220 3.960 0.000 0.000 0.216 342 G HA3 0.260 4.220 3.960 0.000 0.000 0.216 342 G C 0.559 175.126 174.900 -0.554 0.000 1.009 342 G CA 0.030 45.066 45.100 -0.106 0.000 0.625 342 G HN 1.917 nan 8.290 nan 0.000 0.501 343 G N -1.048 106.792 108.800 -1.599 0.000 2.828 343 G HA2 0.411 4.371 3.960 0.000 0.000 0.463 343 G HA3 0.411 4.371 3.960 0.000 0.000 0.463 343 G C 0.149 174.097 174.900 -1.587 0.000 1.394 343 G CA 0.928 44.747 45.100 -2.136 0.000 0.862 343 G HN 2.419 nan 8.290 nan 0.000 0.540 344 S N -1.862 113.212 115.700 -1.042 0.000 2.840 344 S HA 0.669 5.139 4.470 0.000 0.000 0.307 344 S C 0.752 175.264 174.600 -0.147 0.000 1.180 344 S CA 0.313 58.211 58.200 -0.504 0.000 0.846 344 S CB 0.668 63.546 63.200 -0.535 0.000 1.233 344 S HN 2.240 nan 8.310 nan 0.000 0.548 345 W N 0.389 121.687 121.300 -0.004 0.000 2.350 345 W HA 0.019 4.679 4.660 0.000 0.000 0.289 345 W C 1.445 178.017 176.519 0.088 0.000 1.215 345 W CA 1.009 58.362 57.345 0.014 0.000 1.236 345 W CB -0.682 28.794 29.460 0.026 0.000 1.130 345 W HN 0.553 nan 8.180 nan 0.000 0.541 346 F N 0.006 119.737 119.950 -0.365 0.000 2.661 346 F HA 0.072 4.599 4.527 0.000 0.000 0.298 346 F C 0.835 176.414 175.800 -0.367 0.000 1.137 346 F CA 0.339 58.136 58.000 -0.340 0.000 1.454 346 F CB -0.362 38.279 39.000 -0.599 0.000 1.103 346 F HN -0.141 nan 8.300 nan 0.000 0.577 347 Y N 0.253 120.456 120.300 -0.162 0.000 2.583 347 Y HA 0.158 4.708 4.550 0.001 0.000 0.294 347 Y C 1.689 177.444 175.900 -0.242 0.000 1.170 347 Y CA 0.381 58.413 58.100 -0.113 0.000 1.265 347 Y CB -0.840 37.635 38.460 0.024 0.000 1.119 347 Y HN 0.159 nan 8.280 nan 0.000 0.522 348 T N 0.105 114.523 114.554 -0.227 0.000 11.819 348 T HA -0.426 3.924 4.350 0.000 0.000 0.359 348 T C 1.900 176.469 174.700 -0.218 0.000 1.503 348 T CA 3.001 64.944 62.100 -0.262 0.000 2.035 348 T CB -1.249 67.385 68.868 -0.389 0.000 2.410 348 T HN 0.539 nan 8.240 nan 0.000 0.441 349 S N -0.094 115.391 115.700 -0.359 0.000 2.603 349 S HA 0.109 4.580 4.470 0.000 0.000 0.220 349 S C 1.637 176.200 174.600 -0.063 0.000 0.967 349 S CA 0.912 58.994 58.200 -0.196 0.000 0.920 349 S CB -0.324 62.766 63.200 -0.183 0.000 0.773 349 S HN 0.732 nan 8.310 nan 0.000 0.529 350 Y N 2.526 122.868 120.300 0.069 0.000 2.395 350 Y HA 0.307 4.857 4.550 0.000 0.000 0.293 350 Y C 1.557 177.483 175.900 0.044 0.000 1.123 350 Y CA -0.897 57.263 58.100 0.099 0.000 1.227 350 Y CB -1.053 37.519 38.460 0.186 0.000 1.012 350 Y HN 0.187 nan 8.280 nan 0.000 0.552 351 S N -0.230 115.532 115.700 0.104 0.000 2.593 351 S HA 0.539 5.009 4.470 0.000 0.000 0.269 351 S C 0.667 175.302 174.600 0.058 0.000 1.334 351 S CA 0.281 58.464 58.200 -0.029 0.000 1.015 351 S CB 0.829 63.967 63.200 -0.103 0.000 0.912 351 S HN 0.580 nan 8.310 nan 0.000 0.541 352 G N 0.346 109.191 108.800 0.076 0.000 2.324 352 G HA2 0.235 4.195 3.960 0.000 0.000 0.293 352 G HA3 0.235 4.195 3.960 0.000 0.000 0.293 352 G C 0.367 175.420 174.900 0.255 0.000 1.297 352 G CA -0.103 45.086 45.100 0.149 0.000 0.853 352 G HN 0.777 nan 8.290 nan 0.000 0.535 353 S N -1.114 114.728 115.700 0.235 0.000 2.507 353 S HA -0.001 4.469 4.470 0.000 0.000 0.235 353 S C 1.570 176.458 174.600 0.479 0.000 0.988 353 S CA 1.400 59.772 58.200 0.286 0.000 0.944 353 S CB -0.009 63.287 63.200 0.160 0.000 0.762 353 S HN 0.570 nan 8.310 nan 0.000 0.526 354 R N 0.373 121.125 120.500 0.420 0.000 2.509 354 R HA 0.432 4.773 4.340 0.000 0.000 0.297 354 R C 0.231 176.816 176.300 0.476 0.000 0.951 354 R CA 0.278 56.672 56.100 0.491 0.000 1.103 354 R CB 0.575 31.079 30.300 0.342 0.000 1.283 354 R HN 0.378 nan 8.270 nan 0.000 0.534 355 A N 1.766 124.794 122.820 0.347 0.000 2.561 355 A HA 0.431 4.752 4.320 0.000 0.000 0.251 355 A C 0.032 177.816 177.584 0.334 0.000 1.062 355 A CA 0.500 52.700 52.037 0.272 0.000 0.761 355 A CB 0.004 19.041 19.000 0.062 0.000 0.986 355 A HN 0.309 nan 8.150 nan 0.000 0.510 356 A N 2.725 125.758 122.820 0.355 0.000 2.427 356 A HA 0.617 4.937 4.320 0.000 0.000 0.298 356 A C -1.218 176.380 177.584 0.024 0.000 1.036 356 A CA -0.352 51.768 52.037 0.138 0.000 0.701 356 A CB 0.933 20.033 19.000 0.167 0.000 1.250 356 A HN 1.227 nan 8.150 nan 0.000 0.412 357 Y N 1.360 121.277 120.300 -0.639 0.000 2.350 357 Y HA 0.578 5.128 4.550 0.000 0.000 0.338 357 Y C -1.252 174.170 175.900 -0.798 0.000 0.961 357 Y CA -0.515 57.187 58.100 -0.663 0.000 1.100 357 Y CB 1.522 39.299 38.460 -1.138 0.000 1.179 357 Y HN 0.686 nan 8.280 nan 0.000 0.454 358 W N 5.361 126.241 121.300 -0.700 0.000 1.658 358 W HA 0.362 5.022 4.660 0.000 0.000 0.325 358 W C 0.354 176.539 176.519 -0.557 0.000 0.833 358 W CA -0.513 56.526 57.345 -0.510 0.000 2.665 358 W CB 0.295 29.555 29.460 -0.333 0.000 1.615 358 W HN 0.559 nan 8.180 nan 0.000 0.589 359 N N 1.055 119.345 118.700 -0.683 0.000 2.241 359 N HA 0.351 5.091 4.740 0.000 0.000 0.238 359 N C -0.616 174.834 175.510 -0.100 0.000 1.244 359 N CA -0.017 52.772 53.050 -0.436 0.000 0.880 359 N CB 0.469 38.586 38.487 -0.616 0.000 1.179 359 N HN -0.031 nan 8.380 nan 0.000 0.513 360 A N -0.158 122.648 122.820 -0.024 0.000 2.311 360 A HA 0.739 5.060 4.320 0.000 0.000 0.306 360 A C 0.618 178.245 177.584 0.073 0.000 1.189 360 A CA -0.534 51.537 52.037 0.057 0.000 0.791 360 A CB 0.475 19.476 19.000 0.001 0.000 1.172 360 A HN 0.215 nan 8.150 nan 0.000 0.481 361 G N 2.523 111.359 108.800 0.060 0.000 2.554 361 G HA2 0.410 4.370 3.960 0.000 0.000 0.238 361 G HA3 0.410 4.370 3.960 0.000 0.000 0.238 361 G C -1.036 173.867 174.900 0.005 0.000 1.259 361 G CA -0.848 44.266 45.100 0.023 0.000 0.843 361 G HN 0.499 nan 8.290 nan 0.000 0.582 362 P HA -0.094 nan 4.420 nan 0.000 0.228 362 P C 1.500 178.560 177.300 -0.400 0.000 1.151 362 P CA 1.343 64.091 63.100 -0.586 0.000 0.770 362 P CB 0.215 31.384 31.700 -0.884 0.000 0.786 363 S N -2.745 112.929 115.700 -0.044 0.000 2.593 363 S HA 0.064 4.535 4.470 0.000 0.000 0.217 363 S C 0.842 175.535 174.600 0.156 0.000 0.966 363 S CA -0.468 57.820 58.200 0.147 0.000 0.914 363 S CB -0.918 62.405 63.200 0.206 0.000 0.776 363 S HN -0.001 nan 8.310 nan 0.000 0.523 364 N N 2.219 121.036 118.700 0.194 0.000 2.482 364 N HA 0.479 5.219 4.740 0.000 0.000 0.260 364 N C -0.744 174.962 175.510 0.327 0.000 1.236 364 N CA 0.144 53.334 53.050 0.233 0.000 0.938 364 N CB 1.227 39.843 38.487 0.216 0.000 1.128 364 N HN 0.269 nan 8.380 nan 0.000 0.448 365 S N -0.319 115.505 115.700 0.207 0.000 2.546 365 S HA 0.766 5.236 4.470 0.000 0.000 0.272 365 S C -1.446 173.214 174.600 0.100 0.000 1.140 365 S CA -0.565 57.760 58.200 0.209 0.000 0.920 365 S CB 0.173 63.488 63.200 0.192 0.000 1.083 365 S HN 0.659 nan 8.310 nan 0.000 0.476 366 S N 2.399 118.145 115.700 0.076 0.000 2.587 366 S HA 0.699 5.170 4.470 0.000 0.000 0.269 366 S C 0.591 175.231 174.600 0.066 0.000 1.154 366 S CA -0.272 57.947 58.200 0.031 0.000 0.824 366 S CB 0.820 63.985 63.200 -0.058 0.000 1.118 366 S HN 1.308 nan 8.310 nan 0.000 0.462 367 A N 1.093 123.971 122.820 0.097 0.000 2.172 367 A HA 0.004 4.324 4.320 0.000 0.000 0.216 367 A C 1.480 179.225 177.584 0.268 0.000 1.154 367 A CA 1.498 53.650 52.037 0.191 0.000 0.701 367 A CB -0.949 18.188 19.000 0.228 0.000 0.789 367 A HN 0.946 nan 8.150 nan 0.000 0.465 368 N N -0.510 118.238 118.700 0.081 0.000 2.204 368 N HA 0.189 4.929 4.740 0.000 0.000 0.219 368 N C -0.406 175.082 175.510 -0.038 0.000 1.151 368 N CA -0.128 52.894 53.050 -0.047 0.000 0.867 368 N CB -0.041 38.121 38.487 -0.541 0.000 1.043 368 N HN 0.374 nan 8.380 nan 0.000 0.516 369 I N 0.488 121.000 120.570 -0.096 0.000 2.382 369 I HA 0.551 4.722 4.170 0.000 0.000 0.286 369 I C 0.503 176.438 176.117 -0.304 0.000 1.002 369 I CA -0.844 60.271 61.300 -0.308 0.000 1.135 369 I CB 1.856 39.498 38.000 -0.597 0.000 1.288 369 I HN 0.099 nan 8.210 nan 0.000 0.448 370 G N 4.202 112.768 108.800 -0.389 0.000 3.264 370 G HA2 0.917 4.877 3.960 0.000 0.000 0.168 370 G HA3 0.917 4.877 3.960 0.000 0.000 0.168 370 G C -1.455 173.006 174.900 -0.732 0.000 1.145 370 G CA -0.458 44.333 45.100 -0.515 0.000 0.855 370 G HN 0.722 nan 8.290 nan 0.000 0.629 371 A N -0.966 121.653 122.820 -0.334 0.000 2.594 371 A HA 0.827 5.148 4.320 0.000 0.000 0.295 371 A C -0.931 176.683 177.584 0.049 0.000 1.071 371 A CA -0.543 51.411 52.037 -0.138 0.000 0.685 371 A CB 1.885 20.850 19.000 -0.058 0.000 1.285 371 A HN 0.720 nan 8.150 nan 0.000 0.405 372 R N 0.637 121.196 120.500 0.099 0.000 2.686 372 R HA 0.611 4.951 4.340 0.000 0.000 0.286 372 R C -0.040 176.345 176.300 0.142 0.000 0.969 372 R CA -0.192 55.992 56.100 0.139 0.000 0.898 372 R CB 2.011 32.425 30.300 0.189 0.000 1.183 372 R HN 1.110 nan 8.270 nan 0.000 0.456 373 G N 2.043 110.918 108.800 0.124 0.000 2.389 373 G HA2 0.497 4.457 3.960 0.000 0.000 0.317 373 G HA3 0.497 4.457 3.960 0.000 0.000 0.317 373 G C -0.588 174.412 174.900 0.166 0.000 1.137 373 G CA -0.410 44.763 45.100 0.122 0.000 0.870 373 G HN 0.500 nan 8.290 nan 0.000 0.496 374 V N -1.308 118.715 119.914 0.181 0.000 3.141 374 V HA 0.895 5.015 4.120 0.000 0.000 0.312 374 V C 0.131 176.355 176.094 0.217 0.000 1.157 374 V CA -0.718 61.736 62.300 0.256 0.000 1.041 374 V CB 1.079 33.075 31.823 0.289 0.000 1.071 374 V HN 1.608 nan 8.190 nan 0.000 0.441 375 C N -0.460 119.016 119.300 0.293 0.000 3.320 375 C HA 0.690 5.150 4.460 0.000 0.000 0.335 375 C C -0.822 174.356 174.990 0.312 0.000 1.430 375 C CA -0.502 58.652 59.018 0.227 0.000 1.271 375 C CB 0.876 28.706 27.740 0.149 0.000 1.609 375 C HN 0.952 nan 8.230 nan 0.000 0.457 376 D N 0.490 121.028 120.400 0.230 0.000 2.362 376 D HA 0.263 4.903 4.640 0.000 0.000 0.242 376 D C -0.142 176.391 176.300 0.389 0.000 1.132 376 D CA 0.471 54.625 54.000 0.257 0.000 0.907 376 D CB 0.264 41.151 40.800 0.146 0.000 1.195 376 D HN 0.712 nan 8.370 nan 0.000 0.429 377 H N 1.386 120.618 119.070 0.269 0.000 2.580 377 H HA 0.309 4.866 4.556 0.001 0.000 0.322 377 H C -0.930 174.472 175.328 0.123 0.000 1.082 377 H CA -0.833 55.391 56.048 0.293 0.000 1.383 377 H CB 0.711 30.518 29.762 0.074 0.000 1.450 377 H HN 0.086 nan 8.280 nan 0.000 0.505 378 L N 7.127 128.297 121.223 -0.089 0.000 2.298 378 L HA 0.342 4.682 4.340 0.000 0.000 0.284 378 L C -0.773 175.901 176.870 -0.327 0.000 1.013 378 L CA -0.226 54.506 54.840 -0.180 0.000 0.824 378 L CB 1.016 43.047 42.059 -0.047 0.000 1.221 378 L HN 0.580 nan 8.230 nan 0.000 0.418 379 I N 5.996 126.398 120.570 -0.280 0.000 2.382 379 I HA 0.401 4.572 4.170 0.000 0.000 0.285 379 I C -0.489 175.638 176.117 0.017 0.000 1.007 379 I CA -0.268 60.964 61.300 -0.114 0.000 1.142 379 I CB 0.977 38.915 38.000 -0.104 0.000 1.289 379 I HN 0.445 nan 8.210 nan 0.000 0.453 380 L N 0.000 121.279 121.223 0.093 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.894 54.840 0.090 0.000 0.813 380 L CB 0.000 42.116 42.059 0.095 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502