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 2o7p_1_B DATA FIRST_RESID -4 DATA SEQUENCE TLYIQGQDEY YXARALKLAQ RGRFTTHPNP NVGCVIVKDG EIVGEGYHQR DATA SEQUENCE AGEPHAEVHA LRXAGEKAKG ATAYVTLEPX XXXXXXXXXC DALIAAGVAR DATA SEQUENCE VVASXQDPNX QVAGRGLYRL QQAGIDVSHG LXXSEAEQLN KGFLKRXRTG DATA SEQUENCE FPYIQLKLGA SLDGRTXXXX XXXXWITSPQ ARRDVQLLRA QSHAILTSSA DATA SEQUENCE TVLADDPALT VRWSELDEQT QALYPQQNLR QPIRIVIDSQ NRVTPVHRIV DATA SEQUENCE QQPGETWFAR TQEDSREWPE TVRTLLIPEH KGHLDLVVLX XQLGKQQINS DATA SEQUENCE IWVEAGPTLA GALLQAGLVD ELIVYIAPKL LGSDARGLCT LPGLEKLADA DATA SEQUENCE PQFKFKEIRH VGPDVCLHLV GA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.483 174.700 -0.362 0.000 1.109 -4 T CA 0.000 61.866 62.100 -0.389 0.000 1.349 -4 T CB 0.000 68.385 68.868 -0.806 0.000 0.612 -3 L N 2.542 123.589 121.223 -0.295 0.000 2.906 -3 L HA 0.311 4.651 4.340 0.000 0.000 0.255 -3 L C 1.281 178.109 176.870 -0.071 0.000 1.166 -3 L CA -0.560 54.194 54.840 -0.144 0.000 0.977 -3 L CB 0.056 42.088 42.059 -0.044 0.000 1.313 -3 L HN 0.891 nan 8.230 nan 0.000 0.549 -2 Y N -1.977 118.335 120.300 0.020 0.000 2.561 -2 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 -2 Y C 2.026 177.952 175.900 0.043 0.000 1.141 -2 Y CA 0.291 58.404 58.100 0.021 0.000 1.303 -2 Y CB -1.050 37.417 38.460 0.013 0.000 1.015 -2 Y HN 0.213 nan 8.280 nan 0.000 0.547 -1 I N 0.307 120.835 120.570 -0.071 0.000 2.202 -1 I HA -0.098 4.072 4.170 0.000 0.000 0.242 -1 I C 2.144 178.307 176.117 0.076 0.000 1.091 -1 I CA 1.993 63.306 61.300 0.022 0.000 1.368 -1 I CB -1.436 36.523 38.000 -0.068 0.000 1.058 -1 I HN 0.189 nan 8.210 nan 0.000 0.410 0 Q N 1.246 121.064 119.800 0.030 0.000 2.329 0 Q HA 0.500 4.840 4.340 0.000 0.000 0.208 0 Q C 1.655 177.693 176.000 0.064 0.000 0.934 0 Q CA 0.709 56.542 55.803 0.049 0.000 0.951 0 Q CB -0.786 27.960 28.738 0.013 0.000 1.017 0 Q HN 0.775 nan 8.270 nan 0.000 0.490 1 G N -1.158 107.692 108.800 0.084 0.000 2.759 1 G HA2 0.058 4.018 3.960 0.000 0.000 0.197 1 G HA3 0.058 4.018 3.960 0.000 0.000 0.197 1 G C 1.409 176.354 174.900 0.076 0.000 1.067 1 G CA 0.790 45.936 45.100 0.076 0.000 0.742 1 G HN 0.432 nan 8.290 nan 0.000 0.651 2 Q N 0.943 120.810 119.800 0.112 0.000 2.224 2 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 2 Q C 1.632 177.718 176.000 0.144 0.000 0.970 2 Q CA 1.770 57.629 55.803 0.094 0.000 0.865 2 Q CB -0.168 28.687 28.738 0.195 0.000 0.922 2 Q HN 0.374 nan 8.270 nan 0.000 0.445 3 D N -0.069 120.480 120.400 0.248 0.000 2.178 3 D HA -0.129 4.511 4.640 0.000 0.000 0.202 3 D C 1.238 177.663 176.300 0.209 0.000 0.974 3 D CA 1.126 55.356 54.000 0.382 0.000 0.841 3 D CB 0.064 41.094 40.800 0.383 0.000 0.953 3 D HN 0.452 nan 8.370 nan 0.000 0.478 4 E N -0.718 119.555 120.200 0.121 0.000 2.268 4 E HA -0.188 4.162 4.350 0.000 0.000 0.195 4 E C 1.449 178.068 176.600 0.031 0.000 0.995 4 E CA 0.458 56.901 56.400 0.071 0.000 0.836 4 E CB -0.070 29.663 29.700 0.055 0.000 0.763 4 E HN 0.513 nan 8.360 nan 0.000 0.491 5 Y N 0.618 120.818 120.300 -0.167 0.000 2.163 5 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 5 Y C 0.943 176.662 175.900 -0.301 0.000 1.112 5 Y CA 0.704 58.632 58.100 -0.287 0.000 1.104 5 Y CB -0.089 38.082 38.460 -0.481 0.000 1.016 5 Y HN -0.167 nan 8.280 nan 0.000 0.497 9 R N 0.740 121.098 120.500 -0.237 0.000 2.081 9 R HA -0.043 4.297 4.340 0.000 0.000 0.235 9 R C 2.402 178.639 176.300 -0.105 0.000 1.131 9 R CA 1.476 57.459 56.100 -0.194 0.000 0.960 9 R CB -0.309 29.847 30.300 -0.240 0.000 0.856 9 R HN 0.563 nan 8.270 nan 0.000 0.436 10 A N 1.402 124.180 122.820 -0.070 0.000 1.877 10 A HA -0.146 4.174 4.320 0.000 0.000 0.216 10 A C 2.227 179.798 177.584 -0.022 0.000 1.186 10 A CA 1.196 53.228 52.037 -0.009 0.000 0.620 10 A CB -0.540 18.489 19.000 0.048 0.000 0.822 10 A HN 0.166 nan 8.150 nan 0.000 0.443 11 L N -0.739 120.462 121.223 -0.037 0.000 2.017 11 L HA -0.196 4.144 4.340 0.000 0.000 0.208 11 L C 2.649 179.469 176.870 -0.083 0.000 1.073 11 L CA 1.996 56.807 54.840 -0.048 0.000 0.745 11 L CB -0.370 41.664 42.059 -0.042 0.000 0.894 11 L HN 0.452 nan 8.230 nan 0.000 0.432 12 K N 0.356 120.697 120.400 -0.098 0.000 2.063 12 K HA -0.194 4.126 4.320 0.000 0.000 0.208 12 K C 2.158 178.653 176.600 -0.176 0.000 1.048 12 K CA 1.301 57.514 56.287 -0.123 0.000 0.928 12 K CB -0.091 32.341 32.500 -0.114 0.000 0.713 12 K HN 0.202 nan 8.250 nan 0.000 0.442 13 L N 0.474 121.595 121.223 -0.171 0.000 1.989 13 L HA -0.216 4.124 4.340 0.000 0.000 0.211 13 L C 2.629 179.267 176.870 -0.386 0.000 1.071 13 L CA 1.379 56.047 54.840 -0.287 0.000 0.749 13 L CB -0.681 41.328 42.059 -0.083 0.000 0.890 13 L HN 0.319 nan 8.230 nan 0.000 0.431 14 A N -0.420 122.308 122.820 -0.153 0.000 1.940 14 A HA -0.319 4.001 4.320 0.000 0.000 0.221 14 A C 2.165 179.646 177.584 -0.173 0.000 1.190 14 A CA 2.077 54.059 52.037 -0.091 0.000 0.647 14 A CB -0.655 18.314 19.000 -0.051 0.000 0.821 14 A HN 0.571 nan 8.150 nan 0.000 0.457 15 Q N -1.234 118.441 119.800 -0.208 0.000 2.170 15 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 15 Q C 2.166 178.005 176.000 -0.268 0.000 0.976 15 Q CA 1.289 56.957 55.803 -0.226 0.000 0.858 15 Q CB -0.233 28.391 28.738 -0.191 0.000 0.907 15 Q HN 0.682 nan 8.270 nan 0.000 0.433 16 R N -0.001 120.292 120.500 -0.345 0.000 2.303 16 R HA -0.123 4.217 4.340 0.000 0.000 0.225 16 R C 1.787 178.005 176.300 -0.137 0.000 1.114 16 R CA 1.071 56.974 56.100 -0.328 0.000 1.007 16 R CB -0.097 29.742 30.300 -0.768 0.000 0.861 16 R HN 0.294 nan 8.270 nan 0.000 0.471 17 G N -0.140 108.580 108.800 -0.133 0.000 3.044 17 G HA2 -0.090 3.870 3.960 0.000 0.000 0.223 17 G HA3 -0.090 3.870 3.960 0.000 0.000 0.223 17 G C 1.101 175.880 174.900 -0.201 0.000 1.123 17 G CA -0.247 44.827 45.100 -0.043 0.000 0.765 17 G HN 0.302 nan 8.290 nan 0.000 0.546 18 R N 0.004 120.289 120.500 -0.359 0.000 2.153 18 R HA -0.172 4.168 4.340 0.000 0.000 0.252 18 R C 1.688 177.708 176.300 -0.467 0.000 1.158 18 R CA 1.624 57.433 56.100 -0.484 0.000 0.975 18 R CB -0.949 29.000 30.300 -0.585 0.000 0.871 18 R HN 0.322 nan 8.270 nan 0.000 0.450 19 F N 1.825 121.613 119.950 -0.270 0.000 2.234 19 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 19 F C 2.141 177.808 175.800 -0.222 0.000 1.087 19 F CA 1.634 59.435 58.000 -0.331 0.000 1.340 19 F CB -0.203 38.256 39.000 -0.901 0.000 1.031 19 F HN 0.212 nan 8.300 nan 0.000 0.500 20 T N -6.050 108.459 114.554 -0.076 0.000 3.043 20 T HA 0.090 4.440 4.350 0.000 0.000 0.272 20 T C 1.475 176.139 174.700 -0.060 0.000 0.990 20 T CA 0.552 62.646 62.100 -0.010 0.000 0.897 20 T CB -0.014 68.863 68.868 0.015 0.000 1.111 20 T HN 0.112 nan 8.240 nan 0.000 0.529 21 T N 1.098 115.544 114.554 -0.181 0.000 2.937 21 T HA 0.029 4.380 4.350 0.000 0.000 0.260 21 T C 0.666 175.254 174.700 -0.186 0.000 1.051 21 T CA 0.140 62.132 62.100 -0.181 0.000 1.141 21 T CB -0.525 68.223 68.868 -0.200 0.000 0.879 21 T HN 0.477 nan 8.240 nan 0.000 0.459 22 H N 2.517 121.487 119.070 -0.167 0.000 3.177 22 H HA -0.004 4.552 4.556 -0.000 0.000 0.313 22 H C -1.584 173.615 175.328 -0.216 0.000 0.983 22 H CA -0.472 55.355 56.048 -0.370 0.000 1.358 22 H CB 0.453 29.672 29.762 -0.905 0.000 1.294 22 H HN 0.365 nan 8.280 nan 0.000 0.587 23 P HA -0.005 nan 4.420 nan 0.000 0.255 23 P C -0.032 177.353 177.300 0.141 0.000 1.248 23 P CA -0.009 63.191 63.100 0.167 0.000 0.807 23 P CB 0.441 32.357 31.700 0.359 0.000 1.150 24 N N 2.126 120.831 118.700 0.009 0.000 2.482 24 N HA 0.141 4.881 4.740 0.000 0.000 0.260 24 N C -2.191 173.076 175.510 -0.405 0.000 1.236 24 N CA -1.557 51.395 53.050 -0.164 0.000 0.938 24 N CB -0.372 38.099 38.487 -0.028 0.000 1.128 24 N HN 0.171 nan 8.380 nan 0.000 0.448 25 P HA 0.092 nan 4.420 nan 0.000 0.274 25 P C -0.878 176.205 177.300 -0.363 0.000 1.246 25 P CA -0.345 62.304 63.100 -0.753 0.000 0.795 25 P CB 0.647 31.721 31.700 -1.043 0.000 1.006 26 N N 0.303 118.852 118.700 -0.251 0.000 2.470 26 N HA 0.251 4.991 4.740 0.000 0.000 0.268 26 N C -0.568 174.892 175.510 -0.084 0.000 1.136 26 N CA 0.010 52.984 53.050 -0.127 0.000 0.961 26 N CB 0.565 38.968 38.487 -0.140 0.000 1.067 26 N HN 0.157 nan 8.380 nan 0.000 0.468 27 V N 0.301 120.216 119.914 0.002 0.000 2.686 27 V HA 0.697 4.817 4.120 0.000 0.000 0.306 27 V C 0.377 176.527 176.094 0.093 0.000 1.065 27 V CA -1.017 61.293 62.300 0.018 0.000 0.894 27 V CB 2.090 33.904 31.823 -0.016 0.000 1.004 27 V HN 0.712 nan 8.190 nan 0.000 0.424 28 G N 1.381 110.221 108.800 0.066 0.000 2.566 28 G HA2 0.599 4.559 3.960 0.000 0.000 0.311 28 G HA3 0.599 4.559 3.960 0.000 0.000 0.311 28 G C -1.253 173.699 174.900 0.086 0.000 1.322 28 G CA -0.558 44.600 45.100 0.096 0.000 0.969 28 G HN 0.909 nan 8.290 nan 0.000 0.490 29 C N 2.294 121.657 119.300 0.105 0.000 2.482 29 C HA 0.781 5.241 4.460 0.000 0.000 0.317 29 C C -0.743 174.301 174.990 0.090 0.000 1.197 29 C CA -0.297 58.777 59.018 0.093 0.000 1.432 29 C CB 0.560 28.347 27.740 0.078 0.000 2.062 29 C HN 0.576 nan 8.230 nan 0.000 0.471 30 V N 7.517 127.489 119.914 0.098 0.000 2.483 30 V HA 0.476 4.596 4.120 0.000 0.000 0.297 30 V C -0.308 175.831 176.094 0.074 0.000 1.027 30 V CA -0.223 62.110 62.300 0.055 0.000 0.855 30 V CB 1.622 33.439 31.823 -0.010 0.000 0.995 30 V HN 0.780 nan 8.190 nan 0.000 0.424 31 I N 5.624 126.211 120.570 0.029 0.000 2.312 31 I HA 0.476 4.646 4.170 0.000 0.000 0.290 31 I C -0.430 175.661 176.117 -0.043 0.000 1.008 31 I CA -0.542 60.773 61.300 0.024 0.000 1.226 31 I CB 1.681 39.695 38.000 0.024 0.000 1.371 31 I HN 0.261 nan 8.210 nan 0.000 0.468 32 V N 6.704 126.578 119.914 -0.068 0.000 2.513 32 V HA 0.555 4.675 4.120 0.000 0.000 0.299 32 V C -0.028 176.019 176.094 -0.079 0.000 1.035 32 V CA -0.705 61.480 62.300 -0.191 0.000 0.889 32 V CB 1.961 33.486 31.823 -0.497 0.000 0.988 32 V HN 0.520 nan 8.190 nan 0.000 0.440 33 K N 2.682 123.047 120.400 -0.060 0.000 2.565 33 K HA 0.339 4.659 4.320 0.000 0.000 0.249 33 K C -0.592 176.010 176.600 0.005 0.000 0.958 33 K CA -0.369 55.910 56.287 -0.013 0.000 0.806 33 K CB 1.539 34.037 32.500 -0.004 0.000 1.194 33 K HN 0.713 nan 8.250 nan 0.000 0.434 34 D N 2.576 122.991 120.400 0.025 0.000 3.039 34 D HA -0.232 4.408 4.640 0.000 0.000 0.222 34 D C 0.754 177.089 176.300 0.058 0.000 1.179 34 D CA 2.284 56.309 54.000 0.041 0.000 0.880 34 D CB -0.857 39.961 40.800 0.031 0.000 1.115 34 D HN 1.008 nan 8.370 nan 0.000 0.416 35 G N -0.621 108.223 108.800 0.074 0.000 2.339 35 G HA2 -0.259 3.701 3.960 0.000 0.000 0.209 35 G HA3 -0.259 3.701 3.960 0.000 0.000 0.209 35 G C -0.013 174.970 174.900 0.137 0.000 1.015 35 G CA 0.180 45.359 45.100 0.131 0.000 0.635 35 G HN 0.646 nan 8.290 nan 0.000 0.499 36 E N 1.392 121.631 120.200 0.066 0.000 2.216 36 E HA 0.648 4.998 4.350 0.000 0.000 0.279 36 E C 0.108 176.711 176.600 0.005 0.000 0.997 36 E CA -1.100 55.337 56.400 0.061 0.000 0.817 36 E CB 1.588 31.318 29.700 0.050 0.000 1.096 36 E HN 0.350 nan 8.360 nan 0.000 0.393 37 I N 4.180 124.764 120.570 0.024 0.000 2.576 37 I HA -0.091 4.079 4.170 0.000 0.000 0.288 37 I C 1.235 177.352 176.117 0.001 0.000 1.126 37 I CA -0.195 61.092 61.300 -0.023 0.000 1.362 37 I CB 0.522 38.531 38.000 0.016 0.000 1.419 37 I HN 0.610 nan 8.210 nan 0.000 0.533 38 V N 3.169 123.077 119.914 -0.010 0.000 3.541 38 V HA 0.397 4.517 4.120 0.000 0.000 0.267 38 V C 0.793 176.895 176.094 0.013 0.000 1.213 38 V CA 0.535 62.839 62.300 0.006 0.000 1.149 38 V CB -0.296 31.529 31.823 0.004 0.000 0.822 38 V HN 0.781 nan 8.190 nan 0.000 0.462 39 G N -0.590 108.218 108.800 0.013 0.000 2.768 39 G HA2 0.633 4.593 3.960 0.000 0.000 0.297 39 G HA3 0.633 4.593 3.960 0.000 0.000 0.297 39 G C -1.562 173.359 174.900 0.035 0.000 1.430 39 G CA -0.458 44.658 45.100 0.027 0.000 1.030 39 G HN 0.237 nan 8.290 nan 0.000 0.553 40 E N -0.524 119.705 120.200 0.049 0.000 2.383 40 E HA 0.743 5.093 4.350 0.000 0.000 0.275 40 E C -0.419 176.230 176.600 0.082 0.000 0.918 40 E CA -0.974 55.467 56.400 0.067 0.000 0.764 40 E CB 2.984 32.725 29.700 0.068 0.000 1.252 40 E HN 1.022 nan 8.360 nan 0.000 0.449 41 G N 1.177 110.050 108.800 0.121 0.000 2.519 41 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 41 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 41 G C -2.125 172.888 174.900 0.187 0.000 1.507 41 G CA -0.693 44.462 45.100 0.092 0.000 0.806 41 G HN 0.465 nan 8.290 nan 0.000 0.523 42 Y N -1.285 119.046 120.300 0.052 0.000 2.592 42 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 42 Y C -0.799 175.155 175.900 0.089 0.000 1.136 42 Y CA -1.586 56.550 58.100 0.060 0.000 1.042 42 Y CB 0.986 39.454 38.460 0.013 0.000 1.325 42 Y HN 0.762 nan 8.280 nan 0.000 0.457 43 H N 2.778 121.928 119.070 0.134 0.000 3.026 43 H HA 0.247 4.803 4.556 0.000 0.000 0.289 43 H C 0.238 175.592 175.328 0.043 0.000 1.022 43 H CA 0.883 56.957 56.048 0.044 0.000 1.477 43 H CB 1.107 30.887 29.762 0.031 0.000 1.510 43 H HN 0.893 nan 8.280 nan 0.000 0.535 44 Q N 3.606 123.203 119.800 -0.339 0.000 2.010 44 Q HA 0.230 4.570 4.340 0.000 0.000 0.215 44 Q C 0.649 176.489 176.000 -0.268 0.000 0.984 44 Q CA 0.091 55.764 55.803 -0.216 0.000 0.853 44 Q CB 0.326 28.944 28.738 -0.200 0.000 0.922 44 Q HN 0.560 nan 8.270 nan 0.000 0.478 45 R N -0.177 120.156 120.500 -0.279 0.000 2.571 45 R HA 0.321 4.661 4.340 0.000 0.000 0.259 45 R C 1.163 177.343 176.300 -0.200 0.000 1.226 45 R CA 0.473 56.470 56.100 -0.172 0.000 1.157 45 R CB -0.058 30.186 30.300 -0.093 0.000 1.220 45 R HN 0.375 nan 8.270 nan 0.000 0.605 46 A N 0.125 122.908 122.820 -0.062 0.000 1.902 46 A HA -0.055 4.265 4.320 0.000 0.000 0.217 46 A C 1.441 179.047 177.584 0.036 0.000 1.181 46 A CA 1.936 53.981 52.037 0.013 0.000 0.623 46 A CB -0.423 18.607 19.000 0.050 0.000 0.818 46 A HN 0.731 nan 8.150 nan 0.000 0.443 47 G N -0.762 108.032 108.800 -0.009 0.000 4.250 47 G HA2 0.426 4.386 3.960 0.000 0.000 0.295 47 G HA3 0.426 4.386 3.960 0.000 0.000 0.295 47 G C -0.219 174.653 174.900 -0.047 0.000 1.081 47 G CA 0.031 45.128 45.100 -0.005 0.000 0.854 47 G HN 0.382 nan 8.290 nan 0.000 0.524 48 E N 1.475 121.606 120.200 -0.114 0.000 2.343 48 E HA 0.460 4.810 4.350 0.000 0.000 0.269 48 E C -2.016 174.525 176.600 -0.098 0.000 1.047 48 E CA -1.796 54.528 56.400 -0.127 0.000 0.874 48 E CB 0.853 30.440 29.700 -0.188 0.000 1.033 48 E HN -0.052 nan 8.360 nan 0.000 0.409 49 P HA -0.177 nan 4.420 nan 0.000 0.263 49 P C -0.663 176.665 177.300 0.047 0.000 1.145 49 P CA 0.716 63.764 63.100 -0.086 0.000 0.755 49 P CB 0.185 31.727 31.700 -0.262 0.000 0.746 50 H N 1.777 120.896 119.070 0.081 0.000 2.983 50 H HA -0.054 4.503 4.556 0.000 0.000 0.361 50 H C 1.736 177.132 175.328 0.114 0.000 1.145 50 H CA 0.722 56.842 56.048 0.121 0.000 1.404 50 H CB 0.337 30.116 29.762 0.027 0.000 1.356 50 H HN 0.491 nan 8.280 nan 0.000 0.612 51 A N 3.350 126.352 122.820 0.302 0.000 1.892 51 A HA -0.251 4.069 4.320 0.000 0.000 0.218 51 A C 2.281 179.947 177.584 0.137 0.000 1.188 51 A CA 2.167 54.318 52.037 0.189 0.000 0.631 51 A CB -0.444 18.651 19.000 0.158 0.000 0.822 51 A HN 0.801 nan 8.150 nan 0.000 0.447 52 E N -0.531 119.724 120.200 0.092 0.000 2.118 52 E HA -0.118 4.232 4.350 0.000 0.000 0.195 52 E C 1.955 178.584 176.600 0.048 0.000 0.992 52 E CA 1.272 57.701 56.400 0.048 0.000 0.804 52 E CB -0.345 29.352 29.700 -0.006 0.000 0.741 52 E HN 0.385 nan 8.360 nan 0.000 0.458 53 V N 0.224 120.168 119.914 0.051 0.000 2.295 53 V HA -0.305 3.815 4.120 0.000 0.000 0.246 53 V C 1.822 177.880 176.094 -0.060 0.000 1.049 53 V CA 2.258 64.543 62.300 -0.025 0.000 1.024 53 V CB -0.578 31.202 31.823 -0.071 0.000 0.648 53 V HN 0.356 nan 8.190 nan 0.000 0.447 54 H N -0.228 118.847 119.070 0.008 0.000 2.326 54 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 54 H C 2.315 177.640 175.328 -0.005 0.000 1.081 54 H CA 1.413 57.451 56.048 -0.017 0.000 1.334 54 H CB -0.237 29.491 29.762 -0.058 0.000 1.385 54 H HN 0.426 nan 8.280 nan 0.000 0.504 55 A N 0.552 123.452 122.820 0.134 0.000 1.917 55 A HA -0.174 4.146 4.320 0.000 0.000 0.219 55 A C 2.026 179.643 177.584 0.054 0.000 1.182 55 A CA 1.483 53.569 52.037 0.083 0.000 0.633 55 A CB -0.464 18.580 19.000 0.074 0.000 0.819 55 A HN 0.245 nan 8.150 nan 0.000 0.448 56 L N -0.883 120.364 121.223 0.041 0.000 2.209 56 L HA 0.133 4.473 4.340 0.000 0.000 0.207 56 L C 1.623 178.504 176.870 0.018 0.000 1.094 56 L CA 0.905 55.759 54.840 0.022 0.000 0.790 56 L CB -0.941 41.124 42.059 0.011 0.000 0.932 56 L HN 0.456 nan 8.230 nan 0.000 0.447 60 G N 0.109 108.917 108.800 0.013 0.000 2.574 60 G HA2 -0.411 3.549 3.960 0.000 0.000 0.301 60 G HA3 -0.411 3.549 3.960 0.000 0.000 0.301 60 G C 0.865 175.769 174.900 0.007 0.000 1.166 60 G CA 1.578 46.684 45.100 0.009 0.000 0.971 60 G HN 1.229 nan 8.290 nan 0.000 0.542 61 E N 0.671 120.875 120.200 0.006 0.000 2.085 61 E HA -0.018 4.332 4.350 0.000 0.000 0.194 61 E C 2.311 178.914 176.600 0.006 0.000 0.994 61 E CA 1.954 58.357 56.400 0.005 0.000 0.801 61 E CB -0.195 29.509 29.700 0.006 0.000 0.743 61 E HN 0.543 nan 8.360 nan 0.000 0.453 62 K N -0.457 119.947 120.400 0.007 0.000 2.555 62 K HA 0.063 4.383 4.320 0.000 0.000 0.193 62 K C 1.537 178.141 176.600 0.005 0.000 1.032 62 K CA 0.411 56.702 56.287 0.007 0.000 1.004 62 K CB 0.150 32.655 32.500 0.008 0.000 0.804 62 K HN 0.164 nan 8.250 nan 0.000 0.496 63 A N 1.410 124.233 122.820 0.005 0.000 1.968 63 A HA -0.138 4.182 4.320 0.000 0.000 0.217 63 A C 1.805 179.390 177.584 0.001 0.000 1.169 63 A CA 1.044 53.083 52.037 0.004 0.000 0.638 63 A CB -0.116 18.887 19.000 0.004 0.000 0.812 63 A HN 0.153 nan 8.150 nan 0.000 0.446 64 K N -0.629 119.772 120.400 0.002 0.000 2.052 64 K HA -0.226 4.094 4.320 0.000 0.000 0.215 64 K C 2.103 178.703 176.600 0.000 0.000 1.053 64 K CA 1.693 57.981 56.287 0.001 0.000 0.934 64 K CB -0.578 31.923 32.500 0.002 0.000 0.717 64 K HN 0.491 nan 8.250 nan 0.000 0.450 65 G N 0.086 108.887 108.800 0.003 0.000 2.453 65 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 65 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 65 G C 0.818 175.720 174.900 0.004 0.000 1.201 65 G CA 1.187 46.290 45.100 0.005 0.000 0.784 65 G HN 0.517 nan 8.290 nan 0.000 0.545 66 A N -1.339 121.483 122.820 0.003 0.000 3.969 66 A HA 0.732 5.052 4.320 0.000 0.000 0.168 66 A C 0.084 177.664 177.584 -0.006 0.000 0.806 66 A CA 0.147 52.186 52.037 0.004 0.000 0.871 66 A CB -0.039 18.971 19.000 0.016 0.000 1.498 66 A HN 0.189 nan 8.150 nan 0.000 0.779 67 T N 0.979 115.534 114.554 0.002 0.000 2.909 67 T HA 0.595 4.945 4.350 0.000 0.000 0.286 67 T C -0.206 174.492 174.700 -0.003 0.000 1.002 67 T CA 0.465 62.542 62.100 -0.038 0.000 1.074 67 T CB 1.282 70.124 68.868 -0.043 0.000 0.984 67 T HN 1.182 nan 8.240 nan 0.000 0.495 68 A N 2.537 125.310 122.820 -0.078 0.000 2.323 68 A HA 0.603 4.923 4.320 0.000 0.000 0.305 68 A C -1.297 176.266 177.584 -0.034 0.000 1.275 68 A CA -0.684 51.355 52.037 0.004 0.000 0.804 68 A CB 0.195 19.186 19.000 -0.014 0.000 1.152 68 A HN 0.786 nan 8.150 nan 0.000 0.487 69 Y N 2.301 122.594 120.300 -0.012 0.000 2.425 69 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 69 Y C 0.546 176.452 175.900 0.009 0.000 0.976 69 Y CA -0.384 57.722 58.100 0.011 0.000 1.190 69 Y CB 0.961 39.441 38.460 0.034 0.000 1.136 69 Y HN 0.500 nan 8.280 nan 0.000 0.517 70 V N 0.775 120.750 119.914 0.102 0.000 2.834 70 V HA 0.367 4.487 4.120 0.000 0.000 0.313 70 V C 0.695 176.828 176.094 0.066 0.000 1.060 70 V CA -0.763 61.576 62.300 0.066 0.000 0.989 70 V CB 1.570 33.401 31.823 0.014 0.000 1.041 70 V HN 0.736 nan 8.190 nan 0.000 0.459 71 T N 1.546 116.126 114.554 0.043 0.000 3.009 71 T HA 0.245 4.595 4.350 0.000 0.000 0.258 71 T C -0.016 174.696 174.700 0.021 0.000 1.063 71 T CA 1.047 63.165 62.100 0.031 0.000 1.139 71 T CB -0.164 68.713 68.868 0.015 0.000 0.890 71 T HN 0.447 nan 8.240 nan 0.000 0.471 72 L N 0.894 122.120 121.223 0.005 0.000 2.592 72 L HA 0.540 4.880 4.340 0.000 0.000 0.258 72 L C -0.891 175.963 176.870 -0.027 0.000 0.926 72 L CA -0.729 54.109 54.840 -0.003 0.000 0.885 72 L CB 0.726 42.776 42.059 -0.014 0.000 1.380 72 L HN 0.055 nan 8.230 nan 0.000 0.415 73 E N 4.882 125.069 120.200 -0.021 0.000 2.480 73 E HA 0.445 4.795 4.350 0.000 0.000 0.258 73 E C -2.377 174.181 176.600 -0.070 0.000 0.984 73 E CA -0.666 55.709 56.400 -0.040 0.000 0.930 73 E CB -0.969 28.708 29.700 -0.039 0.000 0.936 73 E HN 0.599 nan 8.360 nan 0.000 0.466 86 D N -0.399 119.995 120.400 -0.009 0.000 1.765 86 D HA 0.074 4.714 4.640 0.000 0.000 0.706 86 D C 1.371 177.668 176.300 -0.005 0.000 0.679 86 D CA 0.757 54.754 54.000 -0.005 0.000 1.216 86 D CB 0.015 40.817 40.800 0.002 0.000 1.313 86 D HN 0.443 nan 8.370 nan 0.000 0.436 87 A N 0.647 123.464 122.820 -0.005 0.000 2.115 87 A HA 0.171 4.491 4.320 0.000 0.000 0.211 87 A C 1.909 179.488 177.584 -0.008 0.000 1.169 87 A CA 0.315 52.348 52.037 -0.005 0.000 0.787 87 A CB 0.082 19.081 19.000 -0.003 0.000 0.858 87 A HN 0.132 nan 8.150 nan 0.000 0.474 88 L N -0.244 120.971 121.223 -0.013 0.000 2.156 88 L HA -0.029 4.311 4.340 0.000 0.000 0.208 88 L C 1.883 178.744 176.870 -0.014 0.000 1.095 88 L CA 1.545 56.376 54.840 -0.015 0.000 0.770 88 L CB -0.270 41.775 42.059 -0.024 0.000 0.914 88 L HN 0.389 nan 8.230 nan 0.000 0.439 89 I N -0.778 119.784 120.570 -0.013 0.000 2.339 89 I HA -0.054 4.116 4.170 0.000 0.000 0.245 89 I C 2.606 178.718 176.117 -0.009 0.000 1.096 89 I CA 1.143 62.436 61.300 -0.012 0.000 1.408 89 I CB -1.117 36.876 38.000 -0.012 0.000 1.092 89 I HN 0.153 nan 8.210 nan 0.000 0.423 90 A N 0.870 123.685 122.820 -0.007 0.000 1.908 90 A HA -0.153 4.167 4.320 0.000 0.000 0.218 90 A C 2.497 180.078 177.584 -0.005 0.000 1.181 90 A CA 2.092 54.126 52.037 -0.005 0.000 0.627 90 A CB -1.097 17.900 19.000 -0.005 0.000 0.818 90 A HN 0.417 nan 8.150 nan 0.000 0.445 91 A N -1.582 121.235 122.820 -0.005 0.000 2.015 91 A HA 0.361 4.681 4.320 0.000 0.000 0.219 91 A C 1.815 179.397 177.584 -0.004 0.000 1.163 91 A CA 1.437 53.472 52.037 -0.003 0.000 0.646 91 A CB -1.059 17.940 19.000 -0.002 0.000 0.806 91 A HN 2.102 nan 8.150 nan 0.000 0.448 92 G N -0.419 108.377 108.800 -0.006 0.000 2.401 92 G HA2 0.008 3.968 3.960 0.000 0.000 0.283 92 G HA3 0.008 3.968 3.960 0.000 0.000 0.283 92 G C 0.041 174.937 174.900 -0.008 0.000 1.117 92 G CA 0.085 45.181 45.100 -0.007 0.000 1.051 92 G HN 1.577 nan 8.290 nan 0.000 0.510 93 V N -1.958 117.950 119.914 -0.011 0.000 2.834 93 V HA 0.842 4.962 4.120 0.000 0.000 0.301 93 V C 1.076 177.160 176.094 -0.018 0.000 1.066 93 V CA 0.059 62.351 62.300 -0.014 0.000 1.052 93 V CB 1.785 33.597 31.823 -0.018 0.000 1.021 93 V HN 1.711 nan 8.190 nan 0.000 0.480 94 A N 3.489 126.298 122.820 -0.018 0.000 2.827 94 A HA 0.695 5.015 4.320 0.000 0.000 0.300 94 A C 0.438 178.005 177.584 -0.029 0.000 1.237 94 A CA -0.314 51.712 52.037 -0.019 0.000 0.964 94 A CB -0.413 18.581 19.000 -0.010 0.000 1.143 94 A HN 1.049 nan 8.150 nan 0.000 0.554 95 R N -0.841 119.634 120.500 -0.043 0.000 6.239 95 R HA 0.240 4.580 4.340 0.000 0.000 0.243 95 R C -1.950 174.291 176.300 -0.098 0.000 0.905 95 R CA 0.035 56.094 56.100 -0.068 0.000 1.590 95 R CB 0.050 30.305 30.300 -0.076 0.000 1.174 95 R HN 0.622 nan 8.270 nan 0.000 0.787 96 V N 0.690 120.540 119.914 -0.105 0.000 2.960 96 V HA 0.926 5.046 4.120 0.000 0.000 0.315 96 V C -0.966 175.024 176.094 -0.174 0.000 1.087 96 V CA -0.571 61.649 62.300 -0.133 0.000 0.982 96 V CB 2.344 34.120 31.823 -0.078 0.000 1.039 96 V HN 0.412 nan 8.190 nan 0.000 0.437 97 V N 2.603 122.381 119.914 -0.227 0.000 2.439 97 V HA 0.772 4.892 4.120 0.000 0.000 0.277 97 V C 0.485 176.537 176.094 -0.070 0.000 1.008 97 V CA 0.030 62.218 62.300 -0.187 0.000 0.846 97 V CB 0.786 32.394 31.823 -0.358 0.000 1.031 97 V HN 1.399 nan 8.190 nan 0.000 0.441 98 A N 3.088 125.906 122.820 -0.003 0.000 2.316 98 A HA 0.775 5.095 4.320 0.000 0.000 0.284 98 A C 0.537 178.164 177.584 0.072 0.000 1.115 98 A CA 0.011 52.069 52.037 0.035 0.000 0.812 98 A CB 1.236 20.256 19.000 0.034 0.000 1.064 98 A HN 0.710 nan 8.150 nan 0.000 0.489 102 D N -0.802 119.601 120.400 0.005 0.000 8.290 102 D HA -0.064 4.576 4.640 0.000 0.000 0.247 102 D C -2.166 174.148 176.300 0.023 0.000 2.294 102 D CA 0.480 54.494 54.000 0.023 0.000 2.235 102 D CB -0.065 40.739 40.800 0.006 0.000 0.953 102 D HN 0.077 nan 8.370 nan 0.000 0.497 103 P HA -0.051 nan 4.420 nan 0.000 0.217 103 P C 0.248 177.543 177.300 -0.007 0.000 1.154 103 P CA 0.834 63.942 63.100 0.013 0.000 0.841 103 P CB -0.185 31.517 31.700 0.004 0.000 0.788 107 V N -0.741 119.169 119.914 -0.008 0.000 2.591 107 V HA 0.148 4.268 4.120 0.000 0.000 0.249 107 V C 1.092 177.181 176.094 -0.008 0.000 1.053 107 V CA 1.707 64.003 62.300 -0.007 0.000 1.068 107 V CB -0.175 31.646 31.823 -0.004 0.000 0.689 107 V HN 0.519 nan 8.190 nan 0.000 0.462 108 A N -0.440 122.376 122.820 -0.007 0.000 2.281 108 A HA 0.736 5.056 4.320 0.000 0.000 0.329 108 A C 0.808 178.380 177.584 -0.019 0.000 1.122 108 A CA 0.222 52.253 52.037 -0.010 0.000 0.850 108 A CB 1.301 20.300 19.000 -0.003 0.000 1.207 108 A HN 0.948 nan 8.150 nan 0.000 0.495 109 G N -2.348 106.435 108.800 -0.029 0.000 3.698 109 G HA2 0.415 4.375 3.960 0.000 0.000 0.222 109 G HA3 0.415 4.375 3.960 0.000 0.000 0.222 109 G C 0.311 175.177 174.900 -0.057 0.000 0.908 109 G CA 0.776 45.847 45.100 -0.048 0.000 1.077 109 G HN 1.561 nan 8.290 nan 0.000 0.709 110 R N 0.460 120.935 120.500 -0.042 0.000 2.509 110 R HA 0.718 5.058 4.340 0.000 0.000 0.300 110 R C 1.901 178.179 176.300 -0.036 0.000 0.985 110 R CA 1.352 57.429 56.100 -0.039 0.000 1.092 110 R CB -0.110 30.173 30.300 -0.029 0.000 1.237 110 R HN 0.894 nan 8.270 nan 0.000 0.546 111 G N 0.274 109.050 108.800 -0.039 0.000 2.430 111 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 111 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 111 G C 1.431 176.307 174.900 -0.041 0.000 1.146 111 G CA 0.937 46.015 45.100 -0.037 0.000 0.793 111 G HN 0.403 nan 8.290 nan 0.000 0.537 112 L N 0.410 121.603 121.223 -0.050 0.000 2.056 112 L HA 0.079 4.419 4.340 0.000 0.000 0.207 112 L C 2.994 179.840 176.870 -0.040 0.000 1.078 112 L CA 2.507 57.317 54.840 -0.049 0.000 0.749 112 L CB -0.770 41.249 42.059 -0.067 0.000 0.901 112 L HN 0.373 nan 8.230 nan 0.000 0.433 113 Y N -0.470 119.805 120.300 -0.042 0.000 2.200 113 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 113 Y C 2.722 178.607 175.900 -0.025 0.000 1.137 113 Y CA 1.911 59.993 58.100 -0.032 0.000 1.163 113 Y CB -1.027 37.413 38.460 -0.032 0.000 0.988 113 Y HN 0.335 nan 8.280 nan 0.000 0.518 114 R N 0.403 120.888 120.500 -0.026 0.000 2.244 114 R HA -0.178 4.162 4.340 0.000 0.000 0.252 114 R C 1.860 178.147 176.300 -0.021 0.000 1.177 114 R CA 1.784 57.871 56.100 -0.021 0.000 1.004 114 R CB -0.469 29.818 30.300 -0.022 0.000 0.873 114 R HN 0.697 nan 8.270 nan 0.000 0.469 115 L N -1.146 120.062 121.223 -0.024 0.000 2.221 115 L HA 0.010 4.350 4.340 0.000 0.000 0.202 115 L C 2.441 179.298 176.870 -0.020 0.000 1.074 115 L CA 0.364 55.190 54.840 -0.023 0.000 0.795 115 L CB -0.470 41.573 42.059 -0.027 0.000 0.960 115 L HN 0.067 nan 8.230 nan 0.000 0.458 116 Q N 0.787 120.575 119.800 -0.020 0.000 2.173 116 Q HA -0.308 4.032 4.340 0.000 0.000 0.208 116 Q C 2.100 178.091 176.000 -0.014 0.000 0.989 116 Q CA 1.986 57.779 55.803 -0.017 0.000 0.872 116 Q CB -0.179 28.550 28.738 -0.015 0.000 0.909 116 Q HN 0.341 nan 8.270 nan 0.000 0.420 117 Q N -0.293 119.498 119.800 -0.015 0.000 2.029 117 Q HA -0.111 4.229 4.340 0.000 0.000 0.209 117 Q C 0.815 176.808 176.000 -0.012 0.000 0.999 117 Q CA 1.989 57.784 55.803 -0.013 0.000 0.857 117 Q CB -0.639 28.091 28.738 -0.013 0.000 0.926 117 Q HN 0.472 nan 8.270 nan 0.000 0.415 118 A N -0.737 122.075 122.820 -0.013 0.000 2.604 118 A HA 0.410 4.730 4.320 0.000 0.000 0.248 118 A C 1.290 178.867 177.584 -0.012 0.000 1.466 118 A CA 0.685 52.715 52.037 -0.012 0.000 1.222 118 A CB -1.477 17.515 19.000 -0.012 0.000 0.945 118 A HN 0.673 nan 8.150 nan 0.000 0.600 119 G N -0.079 108.714 108.800 -0.012 0.000 2.343 119 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 119 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 119 G C 0.422 175.313 174.900 -0.014 0.000 0.989 119 G CA 0.697 45.790 45.100 -0.011 0.000 0.627 119 G HN 0.667 nan 8.290 nan 0.000 0.549 120 I N 2.203 122.763 120.570 -0.016 0.000 2.752 120 I HA 0.088 4.258 4.170 0.000 0.000 0.286 120 I C 0.869 176.972 176.117 -0.024 0.000 1.180 120 I CA -0.112 61.175 61.300 -0.021 0.000 1.404 120 I CB 0.271 38.257 38.000 -0.024 0.000 1.389 120 I HN 0.228 nan 8.210 nan 0.000 0.549 121 D N 6.989 127.374 120.400 -0.026 0.000 2.472 121 D HA 0.224 4.864 4.640 0.000 0.000 0.237 121 D C -0.470 175.809 176.300 -0.035 0.000 1.141 121 D CA -0.003 53.980 54.000 -0.027 0.000 0.875 121 D CB 0.949 41.732 40.800 -0.029 0.000 1.192 121 D HN 0.275 nan 8.370 nan 0.000 0.450 122 V N -0.247 119.651 119.914 -0.026 0.000 3.040 122 V HA 0.878 4.998 4.120 0.000 0.000 0.312 122 V C -0.781 175.308 176.094 -0.009 0.000 1.115 122 V CA -0.274 62.012 62.300 -0.023 0.000 0.998 122 V CB 1.930 33.747 31.823 -0.011 0.000 1.042 122 V HN 0.834 nan 8.190 nan 0.000 0.433 123 S N 1.580 117.280 115.700 0.001 0.000 2.828 123 S HA 0.244 4.714 4.470 0.000 0.000 0.149 123 S C -0.257 174.352 174.600 0.015 0.000 0.924 123 S CA -0.397 57.811 58.200 0.013 0.000 1.044 123 S CB -0.530 62.653 63.200 -0.028 0.000 1.595 123 S HN 1.822 nan 8.310 nan 0.000 0.454 124 H N 1.206 120.258 119.070 -0.031 0.000 2.465 124 H HA 0.553 5.109 4.556 0.000 0.000 0.367 124 H C 1.297 176.620 175.328 -0.007 0.000 1.737 124 H CA 1.220 57.256 56.048 -0.020 0.000 1.447 124 H CB 0.001 29.753 29.762 -0.016 0.000 1.620 124 H HN 1.568 nan 8.280 nan 0.000 0.587 125 G N -0.431 108.235 108.800 -0.225 0.000 2.175 125 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 125 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 125 G C 0.355 175.191 174.900 -0.107 0.000 0.982 125 G CA 0.234 45.169 45.100 -0.275 0.000 0.641 125 G HN 0.646 nan 8.290 nan 0.000 0.527 130 E N 1.878 122.077 120.200 -0.001 0.000 2.216 130 E HA 0.353 4.703 4.350 0.000 0.000 0.192 130 E C 2.058 178.650 176.600 -0.013 0.000 0.988 130 E CA 0.981 57.374 56.400 -0.011 0.000 0.834 130 E CB -0.122 29.569 29.700 -0.016 0.000 0.772 130 E HN 0.577 nan 8.360 nan 0.000 0.479 131 A N 0.893 123.712 122.820 -0.002 0.000 1.877 131 A HA -0.242 4.078 4.320 0.000 0.000 0.216 131 A C 2.073 179.659 177.584 0.003 0.000 1.186 131 A CA 1.662 53.700 52.037 0.002 0.000 0.620 131 A CB -0.435 18.577 19.000 0.019 0.000 0.822 131 A HN 0.162 nan 8.150 nan 0.000 0.443 132 E N -0.604 119.602 120.200 0.010 0.000 2.070 132 E HA -0.275 4.075 4.350 0.000 0.000 0.197 132 E C 2.132 178.724 176.600 -0.014 0.000 1.004 132 E CA 1.801 58.207 56.400 0.010 0.000 0.805 132 E CB -0.214 29.495 29.700 0.015 0.000 0.744 132 E HN 0.598 nan 8.360 nan 0.000 0.451 133 Q N -0.486 119.301 119.800 -0.022 0.000 2.439 133 Q HA -0.061 4.279 4.340 0.000 0.000 0.211 133 Q C 1.638 177.601 176.000 -0.062 0.000 0.978 133 Q CA 0.713 56.492 55.803 -0.041 0.000 0.897 133 Q CB -0.058 28.662 28.738 -0.029 0.000 0.956 133 Q HN 0.352 nan 8.270 nan 0.000 0.483 134 L N -0.663 120.528 121.223 -0.054 0.000 2.477 134 L HA 0.224 4.564 4.340 0.000 0.000 0.220 134 L C 0.083 176.909 176.870 -0.074 0.000 1.106 134 L CA 0.760 55.557 54.840 -0.072 0.000 0.851 134 L CB 0.420 42.441 42.059 -0.064 0.000 0.994 134 L HN 0.065 nan 8.230 nan 0.000 0.462 135 N N -0.950 117.723 118.700 -0.044 0.000 2.475 135 N HA 0.086 4.826 4.740 0.000 0.000 0.272 135 N C 0.762 176.278 175.510 0.009 0.000 1.482 135 N CA -0.006 53.046 53.050 0.003 0.000 0.863 135 N CB 0.504 39.025 38.487 0.057 0.000 1.400 135 N HN 0.106 nan 8.380 nan 0.000 0.489 136 K N 0.391 120.721 120.400 -0.117 0.000 2.090 136 K HA -0.242 4.078 4.320 0.000 0.000 0.218 136 K C 1.776 178.239 176.600 -0.230 0.000 1.055 136 K CA 2.216 58.333 56.287 -0.283 0.000 0.941 136 K CB -0.221 31.891 32.500 -0.646 0.000 0.722 136 K HN 0.278 nan 8.250 nan 0.000 0.458 137 G N 0.701 109.412 108.800 -0.148 0.000 2.524 137 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 137 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 137 G C 1.312 176.327 174.900 0.191 0.000 1.239 137 G CA 0.832 45.990 45.100 0.096 0.000 0.798 137 G HN 0.305 nan 8.290 nan 0.000 0.557 138 F N 1.359 121.358 119.950 0.081 0.000 2.085 138 F HA -0.182 4.345 4.527 0.000 0.000 0.299 138 F C 2.538 178.375 175.800 0.061 0.000 1.096 138 F CA 1.741 59.789 58.000 0.080 0.000 1.227 138 F CB -0.312 38.718 39.000 0.051 0.000 0.983 138 F HN 0.062 nan 8.300 nan 0.000 0.482 139 L N -0.128 121.162 121.223 0.111 0.000 2.017 139 L HA -0.243 4.097 4.340 0.000 0.000 0.208 139 L C 2.507 179.367 176.870 -0.016 0.000 1.073 139 L CA 1.904 56.752 54.840 0.013 0.000 0.745 139 L CB -0.816 41.286 42.059 0.073 0.000 0.894 139 L HN 0.116 nan 8.230 nan 0.000 0.432 140 K N 0.348 120.779 120.400 0.051 0.000 2.020 140 K HA -0.184 4.136 4.320 0.000 0.000 0.212 140 K C 1.562 178.204 176.600 0.069 0.000 1.050 140 K CA 1.209 57.560 56.287 0.107 0.000 0.929 140 K CB -0.136 32.514 32.500 0.250 0.000 0.714 140 K HN -0.026 nan 8.250 nan 0.000 0.443 144 T N -2.036 112.556 114.554 0.064 0.000 2.922 144 T HA 0.564 4.914 4.350 0.000 0.000 0.281 144 T C 1.212 175.997 174.700 0.142 0.000 1.005 144 T CA -0.017 62.166 62.100 0.139 0.000 0.982 144 T CB 2.256 71.243 68.868 0.198 0.000 1.158 144 T HN 0.171 nan 8.240 nan 0.000 0.566 145 G N -0.706 108.214 108.800 0.200 0.000 2.920 145 G HA2 0.244 4.204 3.960 0.000 0.000 0.208 145 G HA3 0.244 4.204 3.960 0.000 0.000 0.208 145 G C -0.256 174.566 174.900 -0.129 0.000 1.159 145 G CA -0.215 44.868 45.100 -0.029 0.000 0.784 145 G HN 0.541 nan 8.290 nan 0.000 0.535 146 F N 1.625 121.581 119.950 0.009 0.000 2.436 146 F HA 0.409 4.936 4.527 0.000 0.000 0.340 146 F C -1.809 174.021 175.800 0.049 0.000 1.113 146 F CA -2.838 55.174 58.000 0.020 0.000 1.022 146 F CB 2.318 41.322 39.000 0.007 0.000 1.128 146 F HN -0.153 nan 8.300 nan 0.000 0.466 147 P HA -0.005 nan 4.420 nan 0.000 0.274 147 P C -1.148 176.295 177.300 0.238 0.000 1.237 147 P CA -0.210 63.005 63.100 0.191 0.000 0.793 147 P CB 0.767 32.544 31.700 0.129 0.000 0.977 148 Y N 1.605 121.978 120.300 0.122 0.000 2.359 148 Y HA 0.316 4.866 4.550 0.000 0.000 0.334 148 Y C 0.038 176.003 175.900 0.108 0.000 1.058 148 Y CA 0.066 58.235 58.100 0.115 0.000 1.244 148 Y CB 0.039 38.574 38.460 0.124 0.000 1.187 148 Y HN 0.136 nan 8.280 nan 0.000 0.510 149 I N 6.114 126.547 120.570 -0.228 0.000 2.339 149 I HA 0.239 4.409 4.170 0.000 0.000 0.290 149 I C -0.712 175.296 176.117 -0.182 0.000 0.994 149 I CA -0.247 60.978 61.300 -0.126 0.000 1.191 149 I CB 1.417 39.361 38.000 -0.093 0.000 1.343 149 I HN 0.493 nan 8.210 nan 0.000 0.458 150 Q N 6.050 125.835 119.800 -0.025 0.000 2.325 150 Q HA 0.502 4.842 4.340 0.000 0.000 0.262 150 Q C -1.119 174.700 176.000 -0.301 0.000 0.968 150 Q CA -0.989 54.787 55.803 -0.045 0.000 0.877 150 Q CB 2.619 31.512 28.738 0.258 0.000 1.253 150 Q HN 0.416 nan 8.270 nan 0.000 0.448 151 L N 3.667 124.695 121.223 -0.326 0.000 2.280 151 L HA 0.341 4.681 4.340 0.000 0.000 0.287 151 L C -0.604 175.979 176.870 -0.478 0.000 1.023 151 L CA -0.423 54.178 54.840 -0.399 0.000 0.819 151 L CB 0.888 42.786 42.059 -0.268 0.000 1.212 151 L HN 0.401 nan 8.230 nan 0.000 0.420 152 K N 4.653 124.658 120.400 -0.659 0.000 2.218 152 K HA 0.576 4.896 4.320 0.000 0.000 0.276 152 K C -1.462 175.024 176.600 -0.190 0.000 1.022 152 K CA -0.150 55.877 56.287 -0.434 0.000 0.946 152 K CB 0.937 33.167 32.500 -0.450 0.000 1.000 152 K HN 0.553 nan 8.250 nan 0.000 0.468 153 L N 3.568 124.755 121.223 -0.060 0.000 2.404 153 L HA 0.472 4.812 4.340 0.000 0.000 0.272 153 L C -0.458 176.491 176.870 0.131 0.000 0.980 153 L CA -0.067 54.773 54.840 -0.000 0.000 0.836 153 L CB 1.589 43.605 42.059 -0.072 0.000 1.238 153 L HN 0.903 nan 8.230 nan 0.000 0.408 154 G N 2.933 111.842 108.800 0.182 0.000 2.319 154 G HA2 0.712 4.672 3.960 0.000 0.000 0.308 154 G HA3 0.712 4.672 3.960 0.000 0.000 0.308 154 G C -0.856 174.111 174.900 0.111 0.000 1.117 154 G CA 0.045 45.270 45.100 0.209 0.000 0.903 154 G HN 0.820 nan 8.290 nan 0.000 0.436 155 A N 2.170 125.036 122.820 0.077 0.000 2.469 155 A HA 0.897 5.217 4.320 0.000 0.000 0.299 155 A C 0.339 177.923 177.584 0.001 0.000 1.098 155 A CA -0.408 51.643 52.037 0.023 0.000 0.737 155 A CB 1.529 20.542 19.000 0.020 0.000 1.312 155 A HN 1.351 nan 8.150 nan 0.000 0.414 156 S N 0.176 115.861 115.700 -0.026 0.000 2.707 156 S HA 0.496 4.966 4.470 0.000 0.000 0.276 156 S C 0.923 175.515 174.600 -0.013 0.000 1.179 156 S CA -0.653 57.529 58.200 -0.030 0.000 0.992 156 S CB 0.316 63.484 63.200 -0.054 0.000 1.030 156 S HN 0.618 nan 8.310 nan 0.000 0.554 157 L N 0.644 121.860 121.223 -0.011 0.000 2.456 157 L HA -0.124 4.216 4.340 0.000 0.000 0.225 157 L C 0.416 177.282 176.870 -0.006 0.000 1.142 157 L CA 1.293 56.130 54.840 -0.006 0.000 0.796 157 L CB -0.791 41.264 42.059 -0.006 0.000 0.920 157 L HN 0.775 nan 8.230 nan 0.000 0.446 158 D N -1.457 118.936 120.400 -0.011 0.000 2.945 158 D HA 0.357 4.997 4.640 0.000 0.000 0.366 158 D C 0.665 176.960 176.300 -0.009 0.000 1.352 158 D CA 0.224 54.219 54.000 -0.009 0.000 0.810 158 D CB -0.143 40.650 40.800 -0.012 0.000 1.170 158 D HN 0.119 nan 8.370 nan 0.000 0.461 159 G N 1.207 110.003 108.800 -0.006 0.000 2.641 159 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 159 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 159 G C -0.321 174.572 174.900 -0.012 0.000 1.315 159 G CA -0.150 44.946 45.100 -0.006 0.000 0.907 159 G HN 0.682 nan 8.290 nan 0.000 0.572 160 R N -1.855 118.639 120.500 -0.010 0.000 1.000 160 R HA 0.095 4.435 4.340 0.000 0.000 0.430 160 R C 0.039 176.320 176.300 -0.032 0.000 1.348 160 R CA 1.031 57.120 56.100 -0.018 0.000 0.950 160 R CB -1.567 28.717 30.300 -0.027 0.000 3.022 160 R HN 2.058 nan 8.270 nan 0.000 0.515 171 I N 2.493 123.189 120.570 0.210 0.000 3.609 171 I HA -0.026 4.144 4.170 0.000 0.000 0.305 171 I C 0.737 176.810 176.117 -0.073 0.000 1.239 171 I CA 0.718 61.974 61.300 -0.073 0.000 1.191 171 I CB -1.563 36.251 38.000 -0.311 0.000 1.020 171 I HN 0.165 nan 8.210 nan 0.000 0.471 172 T N -1.734 112.823 114.554 0.005 0.000 2.902 172 T HA 0.358 4.708 4.350 0.000 0.000 0.280 172 T C 0.719 175.420 174.700 0.002 0.000 0.992 172 T CA -0.787 61.311 62.100 -0.003 0.000 1.015 172 T CB 1.401 70.265 68.868 -0.007 0.000 1.044 172 T HN 0.317 nan 8.240 nan 0.000 0.520 173 S N 1.145 116.843 115.700 -0.002 0.000 2.540 173 S HA 0.017 4.487 4.470 0.000 0.000 0.272 173 S C -1.731 172.865 174.600 -0.007 0.000 1.357 173 S CA -0.588 57.613 58.200 0.001 0.000 1.011 173 S CB -0.685 62.523 63.200 0.013 0.000 0.852 173 S HN 0.620 nan 8.310 nan 0.000 0.535 174 P HA 0.004 nan 4.420 nan 0.000 0.222 174 P C 1.323 178.616 177.300 -0.012 0.000 1.153 174 P CA 0.865 63.962 63.100 -0.005 0.000 0.798 174 P CB -0.018 31.682 31.700 0.000 0.000 0.796 175 Q N -0.026 119.773 119.800 -0.002 0.000 2.084 175 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 175 Q C 2.278 178.276 176.000 -0.003 0.000 0.978 175 Q CA 2.042 57.850 55.803 0.008 0.000 0.844 175 Q CB -1.391 27.366 28.738 0.033 0.000 0.898 175 Q HN 0.184 nan 8.270 nan 0.000 0.426 176 A N 0.615 123.408 122.820 -0.044 0.000 1.898 176 A HA -0.196 4.124 4.320 0.000 0.000 0.216 176 A C 2.060 179.533 177.584 -0.185 0.000 1.181 176 A CA 1.459 53.388 52.037 -0.181 0.000 0.620 176 A CB -0.483 18.331 19.000 -0.310 0.000 0.819 176 A HN 0.256 nan 8.150 nan 0.000 0.442 177 R N -0.262 120.179 120.500 -0.099 0.000 2.080 177 R HA -0.156 4.184 4.340 0.000 0.000 0.236 177 R C 2.351 178.623 176.300 -0.046 0.000 1.137 177 R CA 1.847 57.912 56.100 -0.058 0.000 0.943 177 R CB -0.254 30.033 30.300 -0.021 0.000 0.846 177 R HN 0.530 nan 8.270 nan 0.000 0.431 178 R N -0.146 120.332 120.500 -0.036 0.000 2.148 178 R HA -0.126 4.214 4.340 0.000 0.000 0.227 178 R C 1.923 178.211 176.300 -0.021 0.000 1.103 178 R CA 1.594 57.673 56.100 -0.035 0.000 0.983 178 R CB -0.297 29.982 30.300 -0.035 0.000 0.874 178 R HN 0.365 nan 8.270 nan 0.000 0.451 179 D N -0.050 120.354 120.400 0.006 0.000 2.117 179 D HA -0.107 4.533 4.640 0.000 0.000 0.198 179 D C 1.656 177.985 176.300 0.048 0.000 0.982 179 D CA 0.822 54.861 54.000 0.065 0.000 0.828 179 D CB 0.271 41.173 40.800 0.170 0.000 0.967 179 D HN -0.073 nan 8.370 nan 0.000 0.464 180 V N 0.632 120.556 119.914 0.016 0.000 2.515 180 V HA -0.192 3.928 4.120 0.000 0.000 0.250 180 V C 2.421 178.413 176.094 -0.171 0.000 1.058 180 V CA 1.189 63.471 62.300 -0.031 0.000 1.064 180 V CB -0.506 31.364 31.823 0.078 0.000 0.675 180 V HN 0.296 nan 8.190 nan 0.000 0.461 181 Q N -0.309 119.435 119.800 -0.093 0.000 2.112 181 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 181 Q C 2.315 178.262 176.000 -0.089 0.000 0.987 181 Q CA 2.015 57.764 55.803 -0.091 0.000 0.858 181 Q CB -0.522 28.178 28.738 -0.064 0.000 0.905 181 Q HN 0.656 nan 8.270 nan 0.000 0.420 182 L N -0.354 120.835 121.223 -0.057 0.000 2.156 182 L HA -0.099 4.241 4.340 0.000 0.000 0.208 182 L C 1.863 178.729 176.870 -0.008 0.000 1.095 182 L CA 1.021 55.872 54.840 0.018 0.000 0.770 182 L CB -0.272 41.818 42.059 0.052 0.000 0.914 182 L HN 0.055 nan 8.230 nan 0.000 0.439 183 L N -0.125 120.990 121.223 -0.181 0.000 2.044 183 L HA -0.048 4.292 4.340 0.000 0.000 0.205 183 L C 2.748 179.305 176.870 -0.522 0.000 1.075 183 L CA 1.486 56.111 54.840 -0.359 0.000 0.747 183 L CB -1.208 40.479 42.059 -0.620 0.000 0.903 183 L HN 0.287 nan 8.230 nan 0.000 0.435 184 R N -0.672 119.413 120.500 -0.691 0.000 2.113 184 R HA -0.239 4.101 4.340 0.000 0.000 0.244 184 R C 2.159 178.383 176.300 -0.126 0.000 1.142 184 R CA 1.717 57.513 56.100 -0.506 0.000 0.953 184 R CB -0.529 29.576 30.300 -0.326 0.000 0.860 184 R HN 0.400 nan 8.270 nan 0.000 0.438 185 A N 0.670 123.495 122.820 0.007 0.000 1.940 185 A HA -0.228 4.092 4.320 0.000 0.000 0.219 185 A C 1.943 179.711 177.584 0.307 0.000 1.176 185 A CA 1.394 53.565 52.037 0.222 0.000 0.631 185 A CB -0.360 18.826 19.000 0.310 0.000 0.814 185 A HN 0.402 nan 8.150 nan 0.000 0.446 186 Q N 0.188 120.103 119.800 0.192 0.000 2.378 186 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 186 Q C 0.162 176.252 176.000 0.152 0.000 0.954 186 Q CA 0.513 56.364 55.803 0.080 0.000 0.901 186 Q CB 0.067 28.776 28.738 -0.048 0.000 0.981 186 Q HN 0.657 nan 8.270 nan 0.000 0.483 187 S N -0.358 115.400 115.700 0.097 0.000 2.610 187 S HA 0.093 4.563 4.470 0.000 0.000 0.273 187 S C 0.402 174.956 174.600 -0.077 0.000 1.274 187 S CA -0.746 57.488 58.200 0.057 0.000 1.023 187 S CB 1.172 64.447 63.200 0.125 0.000 0.962 187 S HN 0.232 nan 8.310 nan 0.000 0.523 188 H N 1.283 120.067 119.070 -0.476 0.000 2.326 188 H HA 0.273 4.829 4.556 -0.000 0.000 0.301 188 H C 0.564 175.753 175.328 -0.231 0.000 1.081 188 H CA 1.360 57.081 56.048 -0.546 0.000 1.334 188 H CB -0.203 29.228 29.762 -0.552 0.000 1.385 188 H HN 0.754 nan 8.280 nan 0.000 0.504 189 A N -0.093 122.697 122.820 -0.049 0.000 2.475 189 A HA 0.585 4.905 4.320 0.000 0.000 0.301 189 A C -0.915 176.663 177.584 -0.010 0.000 1.059 189 A CA -0.662 51.297 52.037 -0.132 0.000 0.710 189 A CB 1.294 20.125 19.000 -0.281 0.000 1.288 189 A HN 0.167 nan 8.150 nan 0.000 0.408 190 I N 1.310 121.863 120.570 -0.030 0.000 2.412 190 I HA 0.447 4.617 4.170 0.000 0.000 0.296 190 I C -0.713 175.387 176.117 -0.029 0.000 0.987 190 I CA -0.625 60.713 61.300 0.063 0.000 1.180 190 I CB 1.672 39.730 38.000 0.097 0.000 1.340 190 I HN 0.578 nan 8.210 nan 0.000 0.455 191 L N 5.785 126.996 121.223 -0.020 0.000 2.322 191 L HA 0.654 4.994 4.340 0.000 0.000 0.281 191 L C -0.248 176.575 176.870 -0.078 0.000 1.014 191 L CA 0.346 55.144 54.840 -0.070 0.000 0.815 191 L CB 1.848 43.865 42.059 -0.069 0.000 1.247 191 L HN 0.656 nan 8.230 nan 0.000 0.421 192 T N 1.573 116.075 114.554 -0.087 0.000 2.838 192 T HA 0.664 5.014 4.350 0.000 0.000 0.292 192 T C -0.893 173.763 174.700 -0.073 0.000 1.113 192 T CA -0.275 61.775 62.100 -0.083 0.000 1.008 192 T CB 1.350 70.170 68.868 -0.080 0.000 1.259 192 T HN 0.728 nan 8.240 nan 0.000 0.520 193 S N 0.676 116.339 115.700 -0.061 0.000 2.617 193 S HA 0.379 4.849 4.470 0.000 0.000 0.283 193 S C 1.665 176.248 174.600 -0.028 0.000 1.189 193 S CA -0.046 58.132 58.200 -0.037 0.000 1.036 193 S CB 1.359 64.542 63.200 -0.029 0.000 1.014 193 S HN 0.908 nan 8.310 nan 0.000 0.522 194 S N 1.972 117.672 115.700 0.000 0.000 2.370 194 S HA -0.199 4.271 4.470 0.000 0.000 0.226 194 S C 2.069 176.665 174.600 -0.006 0.000 1.033 194 S CA 1.011 59.217 58.200 0.010 0.000 1.011 194 S CB -1.386 61.839 63.200 0.041 0.000 0.852 194 S HN 1.154 nan 8.310 nan 0.000 0.457 195 A N 1.644 124.465 122.820 0.003 0.000 1.927 195 A HA -0.130 4.190 4.320 0.000 0.000 0.220 195 A C 2.445 180.022 177.584 -0.011 0.000 1.185 195 A CA 2.418 54.458 52.037 0.005 0.000 0.639 195 A CB -1.760 17.246 19.000 0.010 0.000 0.820 195 A HN 0.614 nan 8.150 nan 0.000 0.451 196 T N -0.823 113.710 114.554 -0.035 0.000 2.812 196 T HA -0.055 4.295 4.350 0.000 0.000 0.264 196 T C 1.896 176.560 174.700 -0.060 0.000 1.042 196 T CA 1.269 63.327 62.100 -0.070 0.000 1.140 196 T CB -0.358 68.450 68.868 -0.100 0.000 0.870 196 T HN 0.159 nan 8.240 nan 0.000 0.445 197 V N 1.925 121.812 119.914 -0.046 0.000 2.255 197 V HA -0.174 3.946 4.120 0.000 0.000 0.247 197 V C 2.513 178.613 176.094 0.010 0.000 1.051 197 V CA 1.658 63.938 62.300 -0.034 0.000 1.018 197 V CB -0.733 31.048 31.823 -0.071 0.000 0.641 197 V HN 0.443 nan 8.190 nan 0.000 0.445 198 L N 0.069 121.291 121.223 -0.002 0.000 2.012 198 L HA -0.197 4.143 4.340 0.000 0.000 0.210 198 L C 2.648 179.572 176.870 0.090 0.000 1.073 198 L CA 1.889 56.780 54.840 0.085 0.000 0.748 198 L CB -0.868 41.229 42.059 0.064 0.000 0.891 198 L HN 0.382 nan 8.230 nan 0.000 0.431 199 A N -1.147 121.697 122.820 0.040 0.000 2.066 199 A HA -0.132 4.188 4.320 0.000 0.000 0.218 199 A C 1.493 179.081 177.584 0.005 0.000 1.157 199 A CA 1.523 53.579 52.037 0.031 0.000 0.670 199 A CB -0.139 18.875 19.000 0.023 0.000 0.804 199 A HN 0.457 nan 8.150 nan 0.000 0.453 200 D N -1.374 119.011 120.400 -0.024 0.000 2.520 200 D HA 0.050 4.690 4.640 0.000 0.000 0.223 200 D C -0.497 175.796 176.300 -0.011 0.000 1.186 200 D CA 0.026 53.986 54.000 -0.066 0.000 0.821 200 D CB 0.024 40.699 40.800 -0.209 0.000 1.072 200 D HN 0.249 nan 8.370 nan 0.000 0.518 201 D N 2.594 123.029 120.400 0.059 0.000 2.956 201 D HA -0.136 4.504 4.640 0.000 0.000 0.206 201 D C -2.314 174.023 176.300 0.062 0.000 1.269 201 D CA 0.296 54.365 54.000 0.116 0.000 0.694 201 D CB -0.030 40.841 40.800 0.117 0.000 0.910 201 D HN 0.161 nan 8.370 nan 0.000 0.389 202 P HA 0.412 nan 4.420 nan 0.000 0.282 202 P C 0.011 177.329 177.300 0.029 0.000 1.287 202 P CA -0.261 62.842 63.100 0.005 0.000 0.792 202 P CB 0.912 32.592 31.700 -0.033 0.000 1.163 203 A N -0.462 122.369 122.820 0.018 0.000 2.035 203 A HA 0.209 4.529 4.320 0.000 0.000 0.208 203 A C 0.947 178.539 177.584 0.014 0.000 1.206 203 A CA 0.130 52.182 52.037 0.025 0.000 0.773 203 A CB -1.005 18.009 19.000 0.024 0.000 0.878 203 A HN 0.522 nan 8.150 nan 0.000 0.469 204 L N 1.179 122.407 121.223 0.007 0.000 3.742 204 L HA -0.221 4.119 4.340 0.000 0.000 0.431 204 L C 0.640 177.517 176.870 0.013 0.000 1.220 204 L CA 0.393 55.240 54.840 0.012 0.000 0.863 204 L CB -2.493 39.568 42.059 0.003 0.000 1.751 204 L HN 0.699 nan 8.230 nan 0.000 0.922 205 T N -4.315 110.247 114.554 0.014 0.000 2.889 205 T HA 0.733 5.083 4.350 0.000 0.000 0.278 205 T C 0.080 174.789 174.700 0.015 0.000 0.995 205 T CA -0.855 61.254 62.100 0.016 0.000 0.966 205 T CB 2.500 71.380 68.868 0.020 0.000 1.237 205 T HN -0.067 nan 8.240 nan 0.000 0.591 206 V N 1.010 120.938 119.914 0.023 0.000 2.417 206 V HA 0.514 4.634 4.120 0.000 0.000 0.291 206 V C 0.060 176.170 176.094 0.025 0.000 1.024 206 V CA -0.876 61.437 62.300 0.022 0.000 0.861 206 V CB 1.270 33.123 31.823 0.051 0.000 0.985 206 V HN 0.745 nan 8.190 nan 0.000 0.436 207 R N 2.769 123.277 120.500 0.013 0.000 2.229 207 R HA 0.184 4.524 4.340 0.000 0.000 0.328 207 R C 0.362 176.679 176.300 0.028 0.000 1.009 207 R CA -0.359 55.758 56.100 0.029 0.000 0.864 207 R CB 0.825 31.131 30.300 0.011 0.000 1.085 207 R HN 0.847 nan 8.270 nan 0.000 0.453 208 W N 2.811 124.032 121.300 -0.132 0.000 2.392 208 W HA -0.165 4.495 4.660 0.001 0.000 0.279 208 W C 1.640 178.081 176.519 -0.130 0.000 1.225 208 W CA 1.739 58.974 57.345 -0.183 0.000 1.233 208 W CB 0.219 29.541 29.460 -0.231 0.000 1.122 208 W HN 0.605 nan 8.180 nan 0.000 0.561 209 S N -0.717 114.976 115.700 -0.011 0.000 2.607 209 S HA -0.022 4.448 4.470 0.000 0.000 0.224 209 S C 1.160 175.645 174.600 -0.190 0.000 0.969 209 S CA 0.814 58.938 58.200 -0.127 0.000 0.927 209 S CB -0.380 62.832 63.200 0.020 0.000 0.772 209 S HN 0.447 nan 8.310 nan 0.000 0.533 210 E N 0.515 120.600 120.200 -0.192 0.000 2.476 210 E HA 0.273 4.623 4.350 0.000 0.000 0.199 210 E C 0.051 176.534 176.600 -0.195 0.000 1.021 210 E CA -0.127 56.182 56.400 -0.151 0.000 0.907 210 E CB 0.263 29.909 29.700 -0.091 0.000 0.974 210 E HN 0.568 nan 8.360 nan 0.000 0.489 211 L N 2.042 123.072 121.223 -0.321 0.000 2.456 211 L HA 0.088 4.428 4.340 0.000 0.000 0.257 211 L C 1.498 178.187 176.870 -0.303 0.000 1.162 211 L CA -0.411 54.237 54.840 -0.319 0.000 0.808 211 L CB 0.444 42.232 42.059 -0.452 0.000 1.136 211 L HN 0.030 nan 8.230 nan 0.000 0.466 212 D N -0.036 120.239 120.400 -0.207 0.000 2.844 212 D HA -0.055 4.585 4.640 0.000 0.000 0.271 212 D C 0.909 177.116 176.300 -0.156 0.000 1.386 212 D CA 0.408 54.313 54.000 -0.158 0.000 1.053 212 D CB 0.204 40.954 40.800 -0.084 0.000 1.107 212 D HN 0.380 nan 8.370 nan 0.000 0.395 213 E N -0.306 119.835 120.200 -0.099 0.000 2.583 213 E HA 0.071 4.421 4.350 0.000 0.000 0.213 213 E C 1.677 178.259 176.600 -0.031 0.000 0.989 213 E CA 0.034 56.396 56.400 -0.062 0.000 0.991 213 E CB 0.548 30.230 29.700 -0.030 0.000 1.040 213 E HN 0.261 nan 8.360 nan 0.000 0.481 214 Q N -0.654 119.115 119.800 -0.051 0.000 2.224 214 Q HA -0.037 4.303 4.340 0.000 0.000 0.203 214 Q C 1.640 177.598 176.000 -0.069 0.000 0.970 214 Q CA 0.976 56.753 55.803 -0.044 0.000 0.865 214 Q CB -0.963 27.676 28.738 -0.165 0.000 0.922 214 Q HN 0.078 nan 8.270 nan 0.000 0.445 215 T N 1.230 115.664 114.554 -0.200 0.000 2.714 215 T HA -0.289 4.061 4.350 0.000 0.000 0.268 215 T C 2.050 176.819 174.700 0.114 0.000 1.036 215 T CA 2.805 64.743 62.100 -0.271 0.000 1.148 215 T CB -0.015 68.516 68.868 -0.561 0.000 0.856 215 T HN 0.717 nan 8.240 nan 0.000 0.462 216 Q N -0.593 119.249 119.800 0.070 0.000 2.387 216 Q HA 0.576 4.916 4.340 0.000 0.000 0.208 216 Q C 2.399 178.467 176.000 0.114 0.000 0.935 216 Q CA 1.020 56.889 55.803 0.110 0.000 0.891 216 Q CB -0.911 27.866 28.738 0.065 0.000 1.007 216 Q HN 0.599 nan 8.270 nan 0.000 0.548 217 A N -0.561 122.314 122.820 0.092 0.000 1.898 217 A HA 0.391 4.711 4.320 0.000 0.000 0.216 217 A C 1.753 179.396 177.584 0.100 0.000 1.181 217 A CA 1.679 53.762 52.037 0.076 0.000 0.620 217 A CB -0.180 18.850 19.000 0.050 0.000 0.819 217 A HN 0.599 nan 8.150 nan 0.000 0.442 218 L N -5.376 115.933 121.223 0.145 0.000 2.974 218 L HA 0.432 4.772 4.340 0.000 0.000 0.223 218 L C -0.477 176.550 176.870 0.262 0.000 1.936 218 L CA -0.704 54.250 54.840 0.191 0.000 2.503 218 L CB 0.298 42.475 42.059 0.197 0.000 2.405 218 L HN 0.211 nan 8.230 nan 0.000 0.621 219 Y N 1.655 122.016 120.300 0.102 0.000 3.003 219 Y HA -0.137 4.413 4.550 -0.000 0.000 0.211 219 Y C -2.162 173.896 175.900 0.263 0.000 1.192 219 Y CA -0.748 57.410 58.100 0.097 0.000 0.795 219 Y CB -2.006 36.366 38.460 -0.147 0.000 1.172 219 Y HN 0.142 nan 8.280 nan 0.000 0.420 220 P HA 0.086 nan 4.420 nan 0.000 0.281 220 P C 0.787 177.853 177.300 -0.390 0.000 1.286 220 P CA 0.026 63.132 63.100 0.009 0.000 0.772 220 P CB 1.107 32.809 31.700 0.004 0.000 0.862 221 Q N 4.913 124.029 119.800 -1.140 0.000 2.221 221 Q HA -0.374 3.966 4.340 0.000 0.000 0.220 221 Q C 1.655 177.174 176.000 -0.802 0.000 1.057 221 Q CA 2.994 57.761 55.803 -1.726 0.000 0.949 221 Q CB -0.806 26.885 28.738 -1.745 0.000 1.077 221 Q HN 0.506 nan 8.270 nan 0.000 0.436 222 Q N -1.007 118.504 119.800 -0.482 0.000 2.432 222 Q HA -0.043 4.297 4.340 0.000 0.000 0.205 222 Q C 0.737 176.636 176.000 -0.168 0.000 0.945 222 Q CA 1.353 56.991 55.803 -0.275 0.000 0.924 222 Q CB -0.171 28.450 28.738 -0.195 0.000 1.016 222 Q HN 0.526 nan 8.270 nan 0.000 0.503 223 N N 0.961 119.577 118.700 -0.141 0.000 2.457 223 N HA 0.020 4.760 4.740 0.000 0.000 0.180 223 N C 0.567 176.129 175.510 0.086 0.000 1.050 223 N CA 0.052 53.117 53.050 0.026 0.000 0.906 223 N CB -0.112 38.474 38.487 0.166 0.000 0.968 223 N HN 0.251 nan 8.380 nan 0.000 0.445 224 L N 2.427 123.558 121.223 -0.154 0.000 2.700 224 L HA -0.073 4.267 4.340 0.000 0.000 0.276 224 L C 0.554 177.464 176.870 0.067 0.000 1.200 224 L CA 0.684 55.399 54.840 -0.208 0.000 0.951 224 L CB 0.067 41.925 42.059 -0.336 0.000 1.226 224 L HN 0.187 nan 8.230 nan 0.000 0.489 225 R N 5.191 125.857 120.500 0.277 0.000 2.265 225 R HA 0.233 4.573 4.340 0.000 0.000 0.328 225 R C -0.732 175.682 176.300 0.191 0.000 0.969 225 R CA -0.757 55.475 56.100 0.221 0.000 0.832 225 R CB 1.149 31.601 30.300 0.253 0.000 1.139 225 R HN 0.618 nan 8.270 nan 0.000 0.457 226 Q N 4.976 124.845 119.800 0.116 0.000 2.296 226 Q HA 0.276 4.616 4.340 0.000 0.000 0.262 226 Q C -2.182 173.860 176.000 0.070 0.000 0.981 226 Q CA -1.539 54.313 55.803 0.082 0.000 0.905 226 Q CB 1.297 30.064 28.738 0.048 0.000 1.186 226 Q HN 0.463 nan 8.270 nan 0.000 0.399 227 P HA -0.012 nan 4.420 nan 0.000 0.270 227 P C -0.572 176.682 177.300 -0.076 0.000 1.227 227 P CA 0.031 63.144 63.100 0.023 0.000 0.788 227 P CB 0.508 32.218 31.700 0.017 0.000 0.926 228 I N 1.577 122.033 120.570 -0.190 0.000 2.529 228 I HA 0.110 4.280 4.170 0.000 0.000 0.284 228 I C 1.066 176.930 176.117 -0.421 0.000 1.082 228 I CA 0.111 61.145 61.300 -0.443 0.000 1.406 228 I CB 0.365 37.870 38.000 -0.826 0.000 1.405 228 I HN 0.111 nan 8.210 nan 0.000 0.548 229 R N 6.946 127.198 120.500 -0.414 0.000 2.207 229 R HA 0.548 4.888 4.340 0.000 0.000 0.334 229 R C -1.029 175.058 176.300 -0.355 0.000 1.013 229 R CA -0.486 55.435 56.100 -0.299 0.000 0.858 229 R CB 0.798 30.973 30.300 -0.209 0.000 1.094 229 R HN 0.495 nan 8.270 nan 0.000 0.457 230 I N 3.262 123.666 120.570 -0.276 0.000 2.354 230 I HA 0.286 4.456 4.170 0.000 0.000 0.292 230 I C -0.434 175.558 176.117 -0.209 0.000 0.989 230 I CA -0.943 60.226 61.300 -0.219 0.000 1.188 230 I CB 1.913 39.829 38.000 -0.139 0.000 1.342 230 I HN 0.188 nan 8.210 nan 0.000 0.457 231 V N 7.163 126.909 119.914 -0.280 0.000 2.409 231 V HA 0.397 4.517 4.120 0.000 0.000 0.291 231 V C 0.152 176.199 176.094 -0.079 0.000 1.020 231 V CA -0.588 61.578 62.300 -0.223 0.000 0.848 231 V CB 1.678 33.279 31.823 -0.371 0.000 0.990 231 V HN 0.511 nan 8.190 nan 0.000 0.430 232 I N 4.066 124.618 120.570 -0.029 0.000 2.421 232 I HA 0.208 4.378 4.170 0.000 0.000 0.291 232 I C -0.079 176.071 176.117 0.054 0.000 1.089 232 I CA 0.589 61.900 61.300 0.018 0.000 1.354 232 I CB 0.423 38.425 38.000 0.003 0.000 1.413 232 I HN 0.746 nan 8.210 nan 0.000 0.513 233 D N 3.818 124.275 120.400 0.095 0.000 2.621 233 D HA 0.185 4.825 4.640 0.000 0.000 0.274 233 D C 0.885 177.237 176.300 0.086 0.000 1.215 233 D CA -0.173 53.894 54.000 0.112 0.000 0.810 233 D CB 0.832 41.756 40.800 0.208 0.000 1.248 233 D HN 0.350 nan 8.370 nan 0.000 0.517 234 S N 1.210 116.953 115.700 0.072 0.000 2.368 234 S HA -0.259 4.211 4.470 0.000 0.000 0.226 234 S C 1.475 176.104 174.600 0.049 0.000 1.044 234 S CA 1.304 59.541 58.200 0.062 0.000 1.062 234 S CB -0.100 63.141 63.200 0.068 0.000 0.931 234 S HN 0.600 nan 8.310 nan 0.000 0.440 235 Q N 0.542 120.372 119.800 0.050 0.000 2.246 235 Q HA 0.221 4.561 4.340 0.000 0.000 0.202 235 Q C -0.509 175.516 176.000 0.043 0.000 0.883 235 Q CA -0.310 55.517 55.803 0.041 0.000 0.952 235 Q CB 0.145 28.907 28.738 0.039 0.000 1.078 235 Q HN 0.385 nan 8.270 nan 0.000 0.493 236 N N 0.291 119.018 118.700 0.045 0.000 2.693 236 N HA -0.251 4.489 4.740 0.000 0.000 0.249 236 N C 0.334 175.884 175.510 0.068 0.000 1.119 236 N CA 0.870 53.946 53.050 0.043 0.000 0.717 236 N CB -0.907 37.604 38.487 0.040 0.000 1.071 236 N HN 0.391 nan 8.380 nan 0.000 0.555 237 R N -0.257 120.282 120.500 0.065 0.000 2.105 237 R HA -0.029 4.311 4.340 0.000 0.000 0.239 237 R C 0.499 176.844 176.300 0.075 0.000 1.135 237 R CA 0.958 57.098 56.100 0.066 0.000 0.967 237 R CB 0.085 30.417 30.300 0.054 0.000 0.861 237 R HN 0.091 nan 8.270 nan 0.000 0.442 238 V N 2.130 122.087 119.914 0.072 0.000 2.585 238 V HA -0.026 4.094 4.120 0.000 0.000 0.296 238 V C 0.759 176.980 176.094 0.212 0.000 1.035 238 V CA 0.216 62.532 62.300 0.026 0.000 1.084 238 V CB 1.212 33.127 31.823 0.155 0.000 0.953 238 V HN 0.374 nan 8.190 nan 0.000 0.483 239 T N 4.030 118.753 114.554 0.282 0.000 2.928 239 T HA 0.412 4.762 4.350 0.000 0.000 0.284 239 T C -1.552 173.196 174.700 0.081 0.000 1.008 239 T CA -2.107 60.132 62.100 0.231 0.000 1.057 239 T CB 1.821 70.812 68.868 0.206 0.000 1.018 239 T HN 0.535 nan 8.240 nan 0.000 0.493 240 P HA 0.055 nan 4.420 nan 0.000 0.236 240 P C 0.762 177.927 177.300 -0.225 0.000 1.172 240 P CA 0.119 62.670 63.100 -0.915 0.000 0.759 240 P CB 0.109 31.040 31.700 -1.282 0.000 0.843 241 V N -1.636 118.246 119.914 -0.054 0.000 3.432 241 V HA 0.154 4.274 4.120 0.000 0.000 0.298 241 V C 0.414 176.514 176.094 0.010 0.000 1.464 241 V CA -0.264 62.017 62.300 -0.030 0.000 1.046 241 V CB -0.759 31.009 31.823 -0.091 0.000 0.887 241 V HN 0.069 nan 8.190 nan 0.000 0.441 242 H N 0.125 119.240 119.070 0.075 0.000 2.771 242 H HA 0.212 4.768 4.556 -0.000 0.000 0.364 242 H C 1.486 176.880 175.328 0.111 0.000 1.133 242 H CA 0.611 56.721 56.048 0.104 0.000 1.423 242 H CB 0.605 30.461 29.762 0.157 0.000 1.425 242 H HN 0.115 nan 8.280 nan 0.000 0.606 243 R N 1.898 122.513 120.500 0.193 0.000 2.193 243 R HA -0.099 4.241 4.340 0.000 0.000 0.229 243 R C 1.964 178.349 176.300 0.141 0.000 1.110 243 R CA 1.058 57.234 56.100 0.128 0.000 0.988 243 R CB -0.160 30.191 30.300 0.085 0.000 0.871 243 R HN 0.641 nan 8.270 nan 0.000 0.458 244 I N 1.258 121.935 120.570 0.177 0.000 2.614 244 I HA -0.187 3.983 4.170 0.000 0.000 0.258 244 I C 1.711 177.919 176.117 0.152 0.000 1.189 244 I CA 1.086 62.463 61.300 0.129 0.000 1.462 244 I CB 0.299 38.353 38.000 0.091 0.000 1.092 244 I HN 0.011 nan 8.210 nan 0.000 0.442 245 V N -2.842 117.220 119.914 0.246 0.000 3.660 245 V HA 0.134 4.254 4.120 0.000 0.000 0.276 245 V C 1.520 177.745 176.094 0.217 0.000 1.317 245 V CA 0.342 62.818 62.300 0.293 0.000 1.097 245 V CB -0.078 32.059 31.823 0.524 0.000 0.863 245 V HN 0.380 nan 8.190 nan 0.000 0.438 246 Q N 0.065 119.962 119.800 0.162 0.000 2.247 246 Q HA 0.259 4.599 4.340 0.000 0.000 0.211 246 Q C 0.224 176.276 176.000 0.086 0.000 0.861 246 Q CA -0.211 55.661 55.803 0.116 0.000 0.949 246 Q CB 0.498 29.292 28.738 0.094 0.000 1.115 246 Q HN 0.590 nan 8.270 nan 0.000 0.507 247 Q N 1.440 121.291 119.800 0.084 0.000 2.368 247 Q HA 0.215 4.555 4.340 0.000 0.000 0.237 247 Q C -2.150 173.885 176.000 0.059 0.000 0.987 247 Q CA -1.893 53.946 55.803 0.061 0.000 0.896 247 Q CB -0.138 28.630 28.738 0.050 0.000 1.241 247 Q HN 0.105 nan 8.270 nan 0.000 0.485 248 P HA 0.199 nan 4.420 nan 0.000 0.266 248 P C 0.060 177.386 177.300 0.044 0.000 1.215 248 P CA 0.592 63.718 63.100 0.043 0.000 0.763 248 P CB 0.343 32.060 31.700 0.029 0.000 0.806 249 G N 2.657 111.491 108.800 0.056 0.000 2.343 249 G HA2 -0.053 3.907 3.960 0.000 0.000 0.562 249 G HA3 -0.053 3.907 3.960 0.000 0.000 0.562 249 G C -1.511 173.431 174.900 0.070 0.000 1.269 249 G CA -0.844 44.288 45.100 0.054 0.000 1.011 249 G HN 0.485 nan 8.290 nan 0.000 0.498 250 E N -0.462 119.769 120.200 0.053 0.000 2.231 250 E HA 0.582 4.932 4.350 0.000 0.000 0.277 250 E C -0.537 176.052 176.600 -0.019 0.000 0.999 250 E CA -0.319 56.144 56.400 0.105 0.000 0.827 250 E CB 1.947 31.777 29.700 0.216 0.000 1.101 250 E HN 0.572 nan 8.360 nan 0.000 0.393 251 T N 2.833 117.443 114.554 0.093 0.000 2.949 251 T HA 0.361 4.712 4.350 0.000 0.000 0.300 251 T C -1.718 173.053 174.700 0.118 0.000 0.988 251 T CA -0.718 61.350 62.100 -0.053 0.000 0.993 251 T CB 0.265 69.079 68.868 -0.090 0.000 0.984 251 T HN 0.303 nan 8.240 nan 0.000 0.442 252 W N 5.131 126.276 121.300 -0.259 0.000 2.391 252 W HA 0.560 5.220 4.660 -0.000 0.000 0.311 252 W C -0.779 175.531 176.519 -0.348 0.000 1.087 252 W CA -1.974 55.249 57.345 -0.204 0.000 1.209 252 W CB -0.059 29.324 29.460 -0.129 0.000 1.273 252 W HN 0.554 nan 8.180 nan 0.000 0.482 253 F N 2.343 122.305 119.950 0.021 0.000 2.411 253 F HA 0.506 5.033 4.527 -0.000 0.000 0.355 253 F C 0.859 176.634 175.800 -0.040 0.000 1.117 253 F CA -0.798 57.157 58.000 -0.075 0.000 1.139 253 F CB 0.875 39.732 39.000 -0.239 0.000 1.120 253 F HN 0.389 nan 8.300 nan 0.000 0.493 254 A N 6.350 129.239 122.820 0.115 0.000 2.310 254 A HA 0.622 4.942 4.320 0.000 0.000 0.300 254 A C 0.004 177.642 177.584 0.089 0.000 1.269 254 A CA -0.614 51.472 52.037 0.082 0.000 0.909 254 A CB 0.090 19.122 19.000 0.054 0.000 1.144 254 A HN 0.816 nan 8.150 nan 0.000 0.540 255 R N 1.857 122.393 120.500 0.060 0.000 2.740 255 R HA 0.471 4.811 4.340 0.000 0.000 0.282 255 R C 0.231 176.550 176.300 0.031 0.000 0.969 255 R CA -0.671 55.454 56.100 0.042 0.000 0.918 255 R CB 1.483 31.788 30.300 0.009 0.000 1.175 255 R HN 0.575 nan 8.270 nan 0.000 0.464 256 T N 0.412 114.986 114.554 0.033 0.000 3.014 256 T HA -0.063 4.287 4.350 0.000 0.000 0.263 256 T C 0.118 174.829 174.700 0.018 0.000 1.078 256 T CA 1.112 63.230 62.100 0.031 0.000 1.135 256 T CB 0.264 69.154 68.868 0.037 0.000 0.895 256 T HN 0.594 nan 8.240 nan 0.000 0.480 257 Q N 0.715 120.523 119.800 0.013 0.000 2.353 257 Q HA 0.335 4.675 4.340 0.000 0.000 0.275 257 Q C -1.270 174.730 176.000 -0.000 0.000 1.029 257 Q CA -0.776 55.031 55.803 0.006 0.000 0.848 257 Q CB 1.405 30.149 28.738 0.009 0.000 1.390 257 Q HN 0.081 nan 8.270 nan 0.000 0.401 258 E N 2.031 122.229 120.200 -0.005 0.000 2.760 258 E HA -0.149 4.201 4.350 0.000 0.000 0.268 258 E C -0.851 175.752 176.600 0.006 0.000 0.935 258 E CA 0.775 57.170 56.400 -0.008 0.000 0.960 258 E CB 0.512 30.211 29.700 -0.002 0.000 0.931 258 E HN 0.524 nan 8.360 nan 0.000 0.483 259 D N 1.837 122.243 120.400 0.009 0.000 2.253 259 D HA 0.127 4.767 4.640 0.000 0.000 0.249 259 D C -0.056 176.300 176.300 0.094 0.000 1.049 259 D CA 0.000 54.040 54.000 0.067 0.000 0.929 259 D CB 1.194 42.066 40.800 0.119 0.000 1.176 259 D HN 0.482 nan 8.370 nan 0.000 0.437 260 S N 1.784 117.539 115.700 0.092 0.000 2.540 260 S HA 0.199 4.669 4.470 0.000 0.000 0.218 260 S C 1.013 175.654 174.600 0.068 0.000 0.977 260 S CA -0.411 57.830 58.200 0.069 0.000 0.918 260 S CB 0.597 63.818 63.200 0.036 0.000 0.806 260 S HN 0.323 nan 8.310 nan 0.000 0.496 261 R N 1.887 122.440 120.500 0.089 0.000 2.726 261 R HA 0.282 4.622 4.340 0.000 0.000 0.272 261 R C -0.346 175.941 176.300 -0.023 0.000 1.097 261 R CA -0.023 56.053 56.100 -0.041 0.000 1.198 261 R CB 0.358 30.524 30.300 -0.223 0.000 1.114 261 R HN 0.418 nan 8.270 nan 0.000 0.550 262 E N 1.000 121.113 120.200 -0.145 0.000 2.130 262 E HA 0.062 4.412 4.350 0.000 0.000 0.284 262 E C -1.020 175.459 176.600 -0.202 0.000 1.018 262 E CA -0.109 56.249 56.400 -0.070 0.000 0.817 262 E CB 0.703 30.368 29.700 -0.058 0.000 1.078 262 E HN 0.270 nan 8.360 nan 0.000 0.396 263 W N 3.456 124.753 121.300 -0.005 0.000 2.436 263 W HA 0.303 4.962 4.660 -0.000 0.000 0.347 263 W C -1.591 174.950 176.519 0.037 0.000 1.136 263 W CA -1.783 55.569 57.345 0.012 0.000 1.286 263 W CB 0.011 29.474 29.460 0.006 0.000 1.253 263 W HN 0.391 nan 8.180 nan 0.000 0.617 264 P HA -0.082 nan 4.420 nan 0.000 0.269 264 P C 0.450 177.879 177.300 0.215 0.000 1.217 264 P CA 0.172 63.396 63.100 0.207 0.000 0.783 264 P CB 0.819 32.645 31.700 0.211 0.000 0.898 265 E N 0.218 120.507 120.200 0.149 0.000 2.204 265 E HA -0.125 4.225 4.350 0.000 0.000 0.195 265 E C 1.192 177.874 176.600 0.136 0.000 0.990 265 E CA 1.570 58.047 56.400 0.127 0.000 0.821 265 E CB -0.067 29.687 29.700 0.091 0.000 0.750 265 E HN 0.603 nan 8.360 nan 0.000 0.477 266 T N -1.779 112.869 114.554 0.156 0.000 3.160 266 T HA 0.056 4.406 4.350 0.000 0.000 0.257 266 T C 0.821 175.647 174.700 0.210 0.000 1.147 266 T CA -0.070 62.131 62.100 0.168 0.000 1.064 266 T CB 0.167 69.127 68.868 0.154 0.000 0.949 266 T HN -0.180 nan 8.240 nan 0.000 0.526 267 V N 2.460 122.507 119.914 0.221 0.000 2.385 267 V HA 0.369 4.489 4.120 0.000 0.000 0.269 267 V C 0.469 176.636 176.094 0.121 0.000 1.043 267 V CA -0.702 61.736 62.300 0.229 0.000 0.906 267 V CB 0.468 32.451 31.823 0.266 0.000 0.995 267 V HN 0.372 nan 8.190 nan 0.000 0.467 268 R N 2.409 122.973 120.500 0.107 0.000 2.691 268 R HA 0.726 5.066 4.340 0.000 0.000 0.259 268 R C -0.166 176.105 176.300 -0.048 0.000 1.048 268 R CA -0.538 55.516 56.100 -0.077 0.000 1.086 268 R CB 1.908 31.983 30.300 -0.375 0.000 1.166 268 R HN 0.673 nan 8.270 nan 0.000 0.526 269 T N 1.136 115.620 114.554 -0.116 0.000 3.011 269 T HA 0.406 4.756 4.350 0.000 0.000 0.303 269 T C -1.017 173.627 174.700 -0.093 0.000 0.997 269 T CA -0.691 61.370 62.100 -0.064 0.000 1.007 269 T CB 0.574 69.382 68.868 -0.101 0.000 1.017 269 T HN 0.274 nan 8.240 nan 0.000 0.443 270 L N 4.978 126.166 121.223 -0.058 0.000 2.292 270 L HA 0.549 4.889 4.340 0.000 0.000 0.284 270 L C -0.039 176.814 176.870 -0.028 0.000 1.065 270 L CA -0.848 53.952 54.840 -0.066 0.000 0.806 270 L CB 1.256 43.288 42.059 -0.046 0.000 1.175 270 L HN 0.523 nan 8.230 nan 0.000 0.431 271 L N 4.939 126.140 121.223 -0.036 0.000 2.290 271 L HA 0.445 4.785 4.340 0.000 0.000 0.284 271 L C -0.584 176.281 176.870 -0.008 0.000 1.078 271 L CA -0.121 54.708 54.840 -0.018 0.000 0.815 271 L CB 1.063 43.108 42.059 -0.023 0.000 1.162 271 L HN 0.456 nan 8.230 nan 0.000 0.435 272 I N 5.133 125.707 120.570 0.008 0.000 2.582 272 I HA 0.434 4.604 4.170 0.000 0.000 0.292 272 I C -2.145 173.989 176.117 0.028 0.000 1.066 272 I CA -1.657 59.652 61.300 0.016 0.000 1.053 272 I CB 2.360 40.376 38.000 0.026 0.000 1.241 272 I HN 0.394 nan 8.210 nan 0.000 0.421 273 P HA 0.130 nan 4.420 nan 0.000 0.274 273 P C -0.609 176.733 177.300 0.070 0.000 1.231 273 P CA -0.396 62.729 63.100 0.041 0.000 0.790 273 P CB 0.905 32.626 31.700 0.035 0.000 0.951 274 E N 1.128 121.369 120.200 0.069 0.000 2.390 274 E HA 0.021 4.371 4.350 0.000 0.000 0.261 274 E C -0.615 176.077 176.600 0.154 0.000 1.076 274 E CA -0.145 56.307 56.400 0.086 0.000 0.905 274 E CB 0.333 30.056 29.700 0.038 0.000 0.984 274 E HN 0.562 nan 8.360 nan 0.000 0.427 275 H N 1.930 121.025 119.070 0.041 0.000 3.224 275 H HA 0.165 4.721 4.556 0.000 0.000 0.331 275 H C -0.907 174.431 175.328 0.017 0.000 1.002 275 H CA 0.425 56.500 56.048 0.045 0.000 1.473 275 H CB 0.598 30.406 29.762 0.078 0.000 1.830 275 H HN 0.729 nan 8.280 nan 0.000 0.485 276 K N 2.510 122.647 120.400 -0.438 0.000 3.451 276 K HA -0.192 4.128 4.320 0.000 0.000 0.273 276 K C 1.299 177.527 176.600 -0.619 0.000 0.944 276 K CA 1.952 57.949 56.287 -0.484 0.000 0.734 276 K CB -2.717 29.430 32.500 -0.588 0.000 1.437 276 K HN 1.859 nan 8.250 nan 0.000 0.454 277 G N -1.194 107.336 108.800 -0.449 0.000 2.527 277 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 277 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 277 G C 0.368 175.046 174.900 -0.371 0.000 1.177 277 G CA 0.831 45.645 45.100 -0.477 0.000 0.695 277 G HN 2.334 nan 8.290 nan 0.000 0.517 278 H N -0.326 118.727 119.070 -0.028 0.000 2.858 278 H HA 0.803 5.359 4.556 0.000 0.000 0.318 278 H C 0.258 175.617 175.328 0.052 0.000 1.419 278 H CA -1.000 55.057 56.048 0.014 0.000 1.373 278 H CB 0.395 30.167 29.762 0.017 0.000 1.915 278 H HN 0.449 nan 8.280 nan 0.000 0.704 279 L N 0.742 122.102 121.223 0.228 0.000 2.485 279 L HA 0.067 4.407 4.340 0.000 0.000 0.275 279 L C -0.070 176.913 176.870 0.189 0.000 1.207 279 L CA 0.052 54.986 54.840 0.157 0.000 0.855 279 L CB 0.302 42.422 42.059 0.103 0.000 1.114 279 L HN 0.651 nan 8.230 nan 0.000 0.485 280 D N 3.959 124.454 120.400 0.158 0.000 2.393 280 D HA 0.129 4.769 4.640 0.000 0.000 0.232 280 D C 1.086 177.427 176.300 0.069 0.000 1.192 280 D CA 0.011 54.092 54.000 0.135 0.000 0.882 280 D CB 0.781 41.618 40.800 0.061 0.000 1.038 280 D HN 0.477 nan 8.370 nan 0.000 0.499 281 L N 3.017 124.280 121.223 0.065 0.000 2.079 281 L HA -0.188 4.152 4.340 0.000 0.000 0.210 281 L C 2.327 179.236 176.870 0.065 0.000 1.081 281 L CA 0.670 55.538 54.840 0.045 0.000 0.752 281 L CB -0.342 41.732 42.059 0.024 0.000 0.896 281 L HN 0.329 nan 8.230 nan 0.000 0.433 282 V N -0.567 119.386 119.914 0.065 0.000 2.343 282 V HA -0.233 3.887 4.120 0.000 0.000 0.247 282 V C 2.431 178.605 176.094 0.134 0.000 1.051 282 V CA 1.629 64.014 62.300 0.141 0.000 1.036 282 V CB -0.454 31.417 31.823 0.081 0.000 0.654 282 V HN 0.245 nan 8.190 nan 0.000 0.451 283 V N -0.427 119.512 119.914 0.042 0.000 2.307 283 V HA -0.084 4.036 4.120 0.000 0.000 0.245 283 V C 1.552 177.631 176.094 -0.025 0.000 1.045 283 V CA 0.757 63.056 62.300 -0.002 0.000 1.024 283 V CB -0.638 31.181 31.823 -0.007 0.000 0.651 283 V HN 0.456 nan 8.190 nan 0.000 0.449 288 L N 0.398 121.595 121.223 -0.043 0.000 2.156 288 L HA 0.172 4.512 4.340 0.000 0.000 0.208 288 L C 1.986 178.858 176.870 0.002 0.000 1.095 288 L CA 1.395 56.249 54.840 0.023 0.000 0.770 288 L CB -0.299 41.782 42.059 0.036 0.000 0.914 288 L HN 0.425 nan 8.230 nan 0.000 0.439 289 G N 0.321 109.079 108.800 -0.070 0.000 2.402 289 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 289 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 289 G C 1.650 176.527 174.900 -0.038 0.000 1.162 289 G CA 0.405 45.468 45.100 -0.062 0.000 0.777 289 G HN 0.303 nan 8.290 nan 0.000 0.539 290 K N -0.323 120.040 120.400 -0.063 0.000 2.209 290 K HA -0.073 4.247 4.320 0.000 0.000 0.204 290 K C 2.393 178.992 176.600 -0.002 0.000 1.048 290 K CA 1.020 57.284 56.287 -0.038 0.000 0.940 290 K CB -0.034 32.432 32.500 -0.056 0.000 0.729 290 K HN 0.150 nan 8.250 nan 0.000 0.451 291 Q N 0.546 120.356 119.800 0.017 0.000 2.482 291 Q HA -0.022 4.318 4.340 0.000 0.000 0.209 291 Q C -0.176 175.900 176.000 0.126 0.000 0.961 291 Q CA 0.708 56.546 55.803 0.059 0.000 0.945 291 Q CB 0.153 28.956 28.738 0.109 0.000 1.012 291 Q HN 0.176 nan 8.270 nan 0.000 0.515 292 Q N -1.013 118.853 119.800 0.111 0.000 2.464 292 Q HA -0.171 4.169 4.340 0.000 0.000 0.246 292 Q C -0.734 175.396 176.000 0.215 0.000 0.763 292 Q CA 0.234 56.139 55.803 0.170 0.000 1.233 292 Q CB -1.463 27.399 28.738 0.208 0.000 1.361 292 Q HN 0.271 nan 8.270 nan 0.000 0.699 293 I N 1.293 121.921 120.570 0.096 0.000 2.379 293 I HA 0.028 4.198 4.170 0.000 0.000 0.290 293 I C 1.507 177.748 176.117 0.207 0.000 1.063 293 I CA 0.564 61.856 61.300 -0.013 0.000 1.351 293 I CB 0.558 38.467 38.000 -0.152 0.000 1.410 293 I HN 0.205 nan 8.210 nan 0.000 0.505 294 N N 3.541 122.511 118.700 0.450 0.000 2.135 294 N HA -0.066 4.674 4.740 0.000 0.000 0.186 294 N C -0.020 175.644 175.510 0.257 0.000 1.027 294 N CA 0.711 53.965 53.050 0.340 0.000 0.849 294 N CB 0.216 38.959 38.487 0.426 0.000 1.002 294 N HN 0.717 nan 8.380 nan 0.000 0.425 295 S N -0.058 115.759 115.700 0.195 0.000 2.548 295 S HA 0.597 5.067 4.470 0.000 0.000 0.276 295 S C -1.024 173.659 174.600 0.139 0.000 1.129 295 S CA -0.945 57.380 58.200 0.208 0.000 0.931 295 S CB 1.780 65.119 63.200 0.231 0.000 1.068 295 S HN 0.044 nan 8.310 nan 0.000 0.480 296 I N 2.616 123.282 120.570 0.160 0.000 2.436 296 I HA 0.397 4.567 4.170 0.000 0.000 0.289 296 I C -0.847 175.381 176.117 0.185 0.000 1.010 296 I CA -0.508 60.861 61.300 0.115 0.000 1.098 296 I CB 1.503 39.529 38.000 0.042 0.000 1.266 296 I HN 0.739 nan 8.210 nan 0.000 0.434 297 W N 7.898 129.204 121.300 0.010 0.000 2.335 297 W HA 0.581 5.241 4.660 0.000 0.000 0.307 297 W C -1.685 174.829 176.519 -0.008 0.000 1.117 297 W CA -0.631 56.726 57.345 0.020 0.000 1.228 297 W CB 1.472 30.953 29.460 0.036 0.000 1.240 297 W HN 0.151 nan 8.180 nan 0.000 0.468 298 V N 6.779 126.365 119.914 -0.546 0.000 2.347 298 V HA 0.192 4.312 4.120 0.000 0.000 0.280 298 V C -0.016 175.773 176.094 -0.510 0.000 1.021 298 V CA -0.454 61.610 62.300 -0.392 0.000 0.847 298 V CB 1.361 33.017 31.823 -0.279 0.000 0.990 298 V HN 0.402 nan 8.190 nan 0.000 0.444 299 E N 4.387 124.424 120.200 -0.272 0.000 2.256 299 E HA 0.708 5.058 4.350 0.000 0.000 0.243 299 E C -0.233 176.289 176.600 -0.130 0.000 0.925 299 E CA -0.060 56.237 56.400 -0.172 0.000 0.748 299 E CB 2.063 31.746 29.700 -0.029 0.000 1.206 299 E HN 0.816 nan 8.360 nan 0.000 0.428 300 A N 1.657 124.401 122.820 -0.126 0.000 2.557 300 A HA 0.773 5.093 4.320 0.000 0.000 0.292 300 A C 0.115 177.669 177.584 -0.051 0.000 1.139 300 A CA -0.315 51.666 52.037 -0.092 0.000 0.665 300 A CB 0.859 19.809 19.000 -0.082 0.000 1.285 300 A HN 0.449 nan 8.150 nan 0.000 0.433 301 G N -0.645 108.142 108.800 -0.022 0.000 2.570 301 G HA2 0.461 4.421 3.960 0.000 0.000 0.276 301 G HA3 0.461 4.421 3.960 0.000 0.000 0.276 301 G C -1.031 173.875 174.900 0.010 0.000 1.346 301 G CA -0.244 44.874 45.100 0.030 0.000 1.034 301 G HN 0.491 nan 8.290 nan 0.000 0.512 302 P HA -0.092 nan 4.420 nan 0.000 0.216 302 P C 1.742 179.034 177.300 -0.014 0.000 1.150 302 P CA 1.613 64.716 63.100 0.004 0.000 0.837 302 P CB -0.089 31.621 31.700 0.016 0.000 0.786 303 T N 1.244 115.792 114.554 -0.009 0.000 2.643 303 T HA -0.119 4.231 4.350 0.000 0.000 0.264 303 T C 1.900 176.574 174.700 -0.044 0.000 1.045 303 T CA 0.810 62.898 62.100 -0.020 0.000 1.155 303 T CB -1.030 67.832 68.868 -0.011 0.000 0.863 303 T HN 0.018 nan 8.240 nan 0.000 0.420 304 L N 0.790 121.983 121.223 -0.049 0.000 2.013 304 L HA -0.204 4.136 4.340 0.000 0.000 0.212 304 L C 2.876 179.705 176.870 -0.068 0.000 1.073 304 L CA 1.945 56.746 54.840 -0.066 0.000 0.753 304 L CB -0.843 41.178 42.059 -0.063 0.000 0.890 304 L HN 0.330 nan 8.230 nan 0.000 0.432 305 A N -0.144 122.636 122.820 -0.067 0.000 1.892 305 A HA -0.209 4.111 4.320 0.000 0.000 0.218 305 A C 2.307 179.853 177.584 -0.064 0.000 1.188 305 A CA 1.892 53.883 52.037 -0.077 0.000 0.631 305 A CB -1.408 17.544 19.000 -0.079 0.000 0.822 305 A HN 0.545 nan 8.150 nan 0.000 0.447 306 G N -0.661 108.110 108.800 -0.049 0.000 2.446 306 G HA2 -0.041 3.919 3.960 0.000 0.000 0.217 306 G HA3 -0.041 3.919 3.960 0.000 0.000 0.217 306 G C 1.755 176.632 174.900 -0.037 0.000 1.168 306 G CA 1.644 46.722 45.100 -0.037 0.000 0.771 306 G HN 0.883 nan 8.290 nan 0.000 0.551 307 A N 0.283 123.072 122.820 -0.052 0.000 1.930 307 A HA 0.173 4.493 4.320 0.000 0.000 0.217 307 A C 2.433 179.991 177.584 -0.043 0.000 1.175 307 A CA 1.146 53.148 52.037 -0.059 0.000 0.627 307 A CB -0.319 18.617 19.000 -0.106 0.000 0.815 307 A HN 0.359 nan 8.150 nan 0.000 0.443 308 L N -0.722 120.472 121.223 -0.047 0.000 2.109 308 L HA -0.102 4.238 4.340 0.000 0.000 0.207 308 L C 2.446 179.305 176.870 -0.018 0.000 1.086 308 L CA 0.713 55.531 54.840 -0.038 0.000 0.760 308 L CB -0.417 41.610 42.059 -0.054 0.000 0.910 308 L HN 0.365 nan 8.230 nan 0.000 0.437 309 L N -0.672 120.544 121.223 -0.011 0.000 2.093 309 L HA -0.210 4.130 4.340 0.000 0.000 0.208 309 L C 2.599 179.485 176.870 0.027 0.000 1.085 309 L CA 1.189 56.050 54.840 0.036 0.000 0.755 309 L CB -0.400 41.674 42.059 0.025 0.000 0.904 309 L HN 0.349 nan 8.230 nan 0.000 0.435 310 Q N 0.231 120.033 119.800 0.004 0.000 2.245 310 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 310 Q C 1.691 177.687 176.000 -0.007 0.000 0.955 310 Q CA 1.059 56.862 55.803 0.001 0.000 0.870 310 Q CB 0.126 28.865 28.738 0.001 0.000 0.945 310 Q HN 0.466 nan 8.270 nan 0.000 0.461 311 A N -0.258 122.554 122.820 -0.013 0.000 2.411 311 A HA 0.363 4.683 4.320 0.000 0.000 0.251 311 A C 1.203 178.756 177.584 -0.052 0.000 1.317 311 A CA 0.420 52.443 52.037 -0.023 0.000 0.904 311 A CB -0.630 18.363 19.000 -0.012 0.000 0.993 311 A HN 0.508 nan 8.150 nan 0.000 0.504 312 G N -0.482 108.288 108.800 -0.050 0.000 2.337 312 G HA2 -0.287 3.673 3.960 0.000 0.000 0.290 312 G HA3 -0.287 3.673 3.960 0.000 0.000 0.290 312 G C 0.684 175.521 174.900 -0.106 0.000 1.003 312 G CA 0.852 45.902 45.100 -0.083 0.000 0.825 312 G HN 0.545 nan 8.290 nan 0.000 0.509 313 L N -0.841 120.339 121.223 -0.072 0.000 2.567 313 L HA 0.176 4.516 4.340 0.000 0.000 0.225 313 L C 1.001 177.830 176.870 -0.069 0.000 1.119 313 L CA 0.064 54.856 54.840 -0.080 0.000 0.871 313 L CB 0.318 42.358 42.059 -0.032 0.000 1.036 313 L HN 0.150 nan 8.230 nan 0.000 0.459 314 V N 0.624 120.521 119.914 -0.028 0.000 2.432 314 V HA 0.058 4.178 4.120 0.000 0.000 0.275 314 V C 0.680 176.774 176.094 -0.001 0.000 1.043 314 V CA -0.222 62.075 62.300 -0.005 0.000 0.925 314 V CB 1.547 33.412 31.823 0.070 0.000 0.985 314 V HN 0.188 nan 8.190 nan 0.000 0.466 315 D N 3.255 123.555 120.400 -0.167 0.000 2.216 315 D HA 0.042 4.682 4.640 0.000 0.000 0.208 315 D C 0.577 176.858 176.300 -0.033 0.000 0.960 315 D CA 0.776 54.625 54.000 -0.251 0.000 0.861 315 D CB 0.855 41.165 40.800 -0.817 0.000 0.985 315 D HN 0.847 nan 8.370 nan 0.000 0.493 316 E N -0.035 120.143 120.200 -0.035 0.000 2.429 316 E HA 0.599 4.949 4.350 0.000 0.000 0.276 316 E C -1.234 175.327 176.600 -0.065 0.000 0.953 316 E CA -0.783 55.673 56.400 0.093 0.000 0.787 316 E CB 2.017 31.824 29.700 0.179 0.000 1.307 316 E HN -0.133 nan 8.360 nan 0.000 0.458 317 L N 1.725 122.852 121.223 -0.160 0.000 2.356 317 L HA 0.491 4.831 4.340 0.000 0.000 0.277 317 L C -1.194 175.486 176.870 -0.316 0.000 0.996 317 L CA -0.978 53.666 54.840 -0.327 0.000 0.822 317 L CB 1.451 43.188 42.059 -0.537 0.000 1.256 317 L HN 0.530 nan 8.230 nan 0.000 0.413 318 I N 4.393 124.768 120.570 -0.324 0.000 2.437 318 I HA 0.273 4.443 4.170 0.000 0.000 0.279 318 I C -0.343 175.592 176.117 -0.303 0.000 1.028 318 I CA -0.292 60.777 61.300 -0.386 0.000 1.142 318 I CB 1.677 39.508 38.000 -0.280 0.000 1.266 318 I HN 0.098 nan 8.210 nan 0.000 0.461 319 V N 6.664 126.395 119.914 -0.304 0.000 2.383 319 V HA 0.312 4.432 4.120 0.000 0.000 0.275 319 V C -0.607 175.324 176.094 -0.272 0.000 1.036 319 V CA -0.720 61.471 62.300 -0.182 0.000 0.889 319 V CB 0.469 32.231 31.823 -0.102 0.000 0.985 319 V HN 0.388 nan 8.190 nan 0.000 0.459 320 Y N 4.727 125.040 120.300 0.021 0.000 2.341 320 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 320 Y C 0.437 176.350 175.900 0.022 0.000 0.997 320 Y CA -0.880 57.242 58.100 0.037 0.000 1.149 320 Y CB 0.983 39.483 38.460 0.065 0.000 1.171 320 Y HN 0.408 nan 8.280 nan 0.000 0.494 321 I N 3.076 123.724 120.570 0.130 0.000 2.440 321 I HA 0.564 4.734 4.170 0.000 0.000 0.294 321 I C 0.288 176.457 176.117 0.086 0.000 0.995 321 I CA -0.819 60.529 61.300 0.080 0.000 1.306 321 I CB 0.965 38.986 38.000 0.035 0.000 1.407 321 I HN 0.612 nan 8.210 nan 0.000 0.501 322 A N 7.932 130.782 122.820 0.050 0.000 2.340 322 A HA 0.718 5.038 4.320 0.000 0.000 0.331 322 A C -2.173 175.420 177.584 0.016 0.000 1.140 322 A CA -1.471 50.587 52.037 0.034 0.000 0.801 322 A CB 0.971 19.975 19.000 0.006 0.000 1.234 322 A HN 0.605 nan 8.150 nan 0.000 0.469 323 P HA 0.146 nan 4.420 nan 0.000 0.249 323 P C -0.657 176.642 177.300 -0.002 0.000 1.686 323 P CA 0.567 63.675 63.100 0.013 0.000 0.873 323 P CB -0.500 31.214 31.700 0.022 0.000 1.828 324 K N 0.392 120.784 120.400 -0.013 0.000 2.464 324 K HA 0.521 4.841 4.320 0.000 0.000 0.253 324 K C -0.532 176.050 176.600 -0.031 0.000 0.933 324 K CA -0.866 55.406 56.287 -0.025 0.000 0.801 324 K CB 2.239 34.714 32.500 -0.041 0.000 1.271 324 K HN 0.035 nan 8.250 nan 0.000 0.430 325 L N 3.900 125.105 121.223 -0.030 0.000 2.289 325 L HA 0.486 4.826 4.340 0.000 0.000 0.285 325 L C -0.307 176.538 176.870 -0.042 0.000 1.049 325 L CA -0.720 54.102 54.840 -0.031 0.000 0.804 325 L CB 0.660 42.706 42.059 -0.022 0.000 1.195 325 L HN 0.370 nan 8.230 nan 0.000 0.428 326 L N 1.115 122.310 121.223 -0.048 0.000 2.397 326 L HA 0.637 4.977 4.340 0.000 0.000 0.266 326 L C 1.035 177.881 176.870 -0.040 0.000 1.040 326 L CA -0.675 54.131 54.840 -0.057 0.000 0.800 326 L CB 1.049 43.061 42.059 -0.079 0.000 1.324 326 L HN 0.664 nan 8.230 nan 0.000 0.469 327 G N -0.604 108.173 108.800 -0.039 0.000 2.683 327 G HA2 0.150 4.110 3.960 0.000 0.000 0.260 327 G HA3 0.150 4.110 3.960 0.000 0.000 0.260 327 G C 0.727 175.615 174.900 -0.019 0.000 1.238 327 G CA -0.177 44.908 45.100 -0.025 0.000 0.934 327 G HN 0.652 nan 8.290 nan 0.000 0.534 328 S N 0.557 116.249 115.700 -0.012 0.000 2.343 328 S HA -0.144 4.326 4.470 0.000 0.000 0.219 328 S C 1.897 176.494 174.600 -0.006 0.000 1.033 328 S CA 1.691 59.886 58.200 -0.008 0.000 1.014 328 S CB -0.328 62.869 63.200 -0.004 0.000 0.915 328 S HN 0.813 nan 8.310 nan 0.000 0.435 329 D N 2.212 122.609 120.400 -0.004 0.000 2.390 329 D HA 0.192 4.832 4.640 0.000 0.000 0.235 329 D C 0.421 176.721 176.300 0.001 0.000 1.040 329 D CA 0.299 54.300 54.000 0.002 0.000 0.923 329 D CB -0.592 40.211 40.800 0.005 0.000 0.886 329 D HN 0.361 nan 8.370 nan 0.000 0.532 330 A N -0.462 122.353 122.820 -0.008 0.000 2.386 330 A HA 0.605 4.925 4.320 0.000 0.000 0.248 330 A C 1.725 179.308 177.584 -0.002 0.000 1.082 330 A CA 0.209 52.238 52.037 -0.013 0.000 0.789 330 A CB 0.638 19.618 19.000 -0.034 0.000 1.025 330 A HN 0.315 nan 8.150 nan 0.000 0.490 331 R N 1.417 121.922 120.500 0.008 0.000 2.102 331 R HA 0.515 4.855 4.340 0.000 0.000 0.208 331 R C 1.756 178.064 176.300 0.013 0.000 1.131 331 R CA 1.587 57.697 56.100 0.017 0.000 1.054 331 R CB -1.567 28.752 30.300 0.032 0.000 0.954 331 R HN 2.843 nan 8.270 nan 0.000 0.465 332 G N 0.114 108.923 108.800 0.016 0.000 3.374 332 G HA2 -0.110 3.850 3.960 0.000 0.000 0.630 332 G HA3 -0.110 3.850 3.960 0.000 0.000 0.630 332 G C 0.665 175.568 174.900 0.006 0.000 1.657 332 G CA 0.057 45.163 45.100 0.010 0.000 1.236 332 G HN 0.781 nan 8.290 nan 0.000 0.593 333 L N 2.216 123.439 121.223 -0.000 0.000 2.189 333 L HA -0.154 4.186 4.340 0.000 0.000 0.214 333 L C 3.405 180.272 176.870 -0.005 0.000 1.097 333 L CA 3.179 58.015 54.840 -0.007 0.000 0.764 333 L CB -1.231 40.817 42.059 -0.019 0.000 0.900 333 L HN 1.043 nan 8.230 nan 0.000 0.436 334 C N -1.991 117.307 119.300 -0.003 0.000 2.425 334 C HA 0.045 4.505 4.460 0.000 0.000 0.277 334 C C 2.014 177.004 174.990 0.001 0.000 1.280 334 C CA 1.842 60.859 59.018 -0.002 0.000 1.744 334 C CB -1.711 26.028 27.740 -0.002 0.000 1.989 334 C HN 0.602 nan 8.230 nan 0.000 0.491 335 T N -1.169 113.386 114.554 0.002 0.000 3.976 335 T HA 0.521 4.871 4.350 0.000 0.000 0.393 335 T C 0.487 175.190 174.700 0.005 0.000 1.208 335 T CA 0.730 62.832 62.100 0.004 0.000 0.970 335 T CB -0.350 68.522 68.868 0.007 0.000 1.759 335 T HN 1.258 nan 8.240 nan 0.000 0.527 336 L N 0.110 121.338 121.223 0.008 0.000 2.492 336 L HA -0.110 4.230 4.340 0.000 0.000 0.539 336 L C -1.368 175.507 176.870 0.008 0.000 1.002 336 L CA -0.280 54.565 54.840 0.008 0.000 1.255 336 L CB -0.626 41.436 42.059 0.005 0.000 1.655 336 L HN 0.762 nan 8.230 nan 0.000 0.843 337 P HA -0.013 nan 4.420 nan 0.000 0.219 337 P C 1.324 178.630 177.300 0.011 0.000 1.154 337 P CA 1.442 64.548 63.100 0.010 0.000 0.826 337 P CB 0.218 31.925 31.700 0.012 0.000 0.795 338 G N 0.444 109.252 108.800 0.013 0.000 2.534 338 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 338 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 338 G C 1.299 176.206 174.900 0.012 0.000 1.128 338 G CA 0.751 45.861 45.100 0.016 0.000 0.784 338 G HN 0.438 nan 8.290 nan 0.000 0.542 339 L N 1.500 122.727 121.223 0.008 0.000 3.001 339 L HA 0.459 4.799 4.340 0.000 0.000 0.234 339 L C 2.002 178.875 176.870 0.006 0.000 1.321 339 L CA 0.703 55.546 54.840 0.005 0.000 1.138 339 L CB -0.989 41.071 42.059 0.000 0.000 1.503 339 L HN 0.519 nan 8.230 nan 0.000 0.487 340 E N -0.333 119.872 120.200 0.007 0.000 2.110 340 E HA -0.185 4.165 4.350 0.000 0.000 0.193 340 E C 1.593 178.197 176.600 0.006 0.000 0.988 340 E CA 1.540 57.944 56.400 0.006 0.000 0.804 340 E CB -0.222 29.482 29.700 0.007 0.000 0.745 340 E HN 0.666 nan 8.360 nan 0.000 0.458 341 K N 1.273 121.677 120.400 0.007 0.000 2.520 341 K HA 0.209 4.529 4.320 0.000 0.000 0.205 341 K C 1.554 178.155 176.600 0.003 0.000 1.035 341 K CA 0.105 56.395 56.287 0.004 0.000 1.188 341 K CB -0.559 31.945 32.500 0.006 0.000 0.894 341 K HN 0.011 nan 8.250 nan 0.000 0.497 342 L N -0.209 121.017 121.223 0.005 0.000 2.291 342 L HA 0.223 4.563 4.340 0.000 0.000 0.214 342 L C 2.585 179.460 176.870 0.008 0.000 1.120 342 L CA 1.488 56.333 54.840 0.008 0.000 0.799 342 L CB -0.449 41.616 42.059 0.009 0.000 0.925 342 L HN 0.425 nan 8.230 nan 0.000 0.446 343 A N -1.376 121.447 122.820 0.004 0.000 2.225 343 A HA -0.133 4.187 4.320 0.000 0.000 0.215 343 A C 1.592 179.172 177.584 -0.007 0.000 1.164 343 A CA 1.709 53.747 52.037 0.001 0.000 0.710 343 A CB -0.389 18.611 19.000 0.000 0.000 0.780 343 A HN 0.503 nan 8.150 nan 0.000 0.473 344 D N -1.146 119.248 120.400 -0.010 0.000 2.457 344 D HA 0.279 4.919 4.640 0.000 0.000 0.254 344 D C 1.008 177.289 176.300 -0.032 0.000 1.097 344 D CA 0.663 54.651 54.000 -0.020 0.000 0.870 344 D CB -0.252 40.540 40.800 -0.015 0.000 1.253 344 D HN 0.357 nan 8.370 nan 0.000 0.500 345 A N 2.291 125.095 122.820 -0.027 0.000 2.429 345 A HA 0.326 4.646 4.320 0.000 0.000 0.242 345 A C -2.179 175.358 177.584 -0.078 0.000 1.088 345 A CA -0.545 51.466 52.037 -0.043 0.000 0.784 345 A CB -0.512 18.479 19.000 -0.016 0.000 1.038 345 A HN -0.108 nan 8.150 nan 0.000 0.501 346 P HA 0.108 nan 4.420 nan 0.000 0.265 346 P C -0.414 176.682 177.300 -0.341 0.000 1.193 346 P CA 0.208 63.165 63.100 -0.237 0.000 0.765 346 P CB 0.382 31.901 31.700 -0.302 0.000 0.823 347 Q N 1.730 121.348 119.800 -0.303 0.000 2.199 347 Q HA 0.518 4.858 4.340 0.000 0.000 0.232 347 Q C -0.268 175.486 176.000 -0.410 0.000 0.969 347 Q CA -0.201 55.472 55.803 -0.217 0.000 0.925 347 Q CB 0.623 29.311 28.738 -0.083 0.000 1.198 347 Q HN 0.347 nan 8.270 nan 0.000 0.494 348 F N -0.159 119.717 119.950 -0.123 0.000 2.639 348 F HA 0.565 5.092 4.527 -0.000 0.000 0.339 348 F C 0.293 175.985 175.800 -0.180 0.000 1.071 348 F CA -0.804 57.106 58.000 -0.150 0.000 0.994 348 F CB 1.450 40.333 39.000 -0.195 0.000 1.341 348 F HN 0.248 nan 8.300 nan 0.000 0.498 349 K N 0.324 120.747 120.400 0.038 0.000 2.502 349 K HA 0.503 4.823 4.320 0.000 0.000 0.257 349 K C -2.009 174.560 176.600 -0.053 0.000 0.938 349 K CA -0.588 55.677 56.287 -0.037 0.000 0.819 349 K CB 1.373 33.889 32.500 0.026 0.000 1.333 349 K HN 0.377 nan 8.250 nan 0.000 0.434 350 F N 3.084 123.078 119.950 0.075 0.000 2.467 350 F HA 0.231 4.758 4.527 -0.000 0.000 0.362 350 F C 1.201 177.038 175.800 0.063 0.000 1.090 350 F CA -0.154 57.882 58.000 0.061 0.000 1.202 350 F CB 1.312 40.333 39.000 0.034 0.000 1.113 350 F HN 0.660 nan 8.300 nan 0.000 0.541 351 K N 2.201 122.770 120.400 0.282 0.000 2.564 351 K HA 0.106 4.426 4.320 0.000 0.000 0.204 351 K C -0.211 176.475 176.600 0.144 0.000 1.073 351 K CA 0.255 56.648 56.287 0.176 0.000 1.137 351 K CB -0.142 32.441 32.500 0.138 0.000 1.490 351 K HN 0.642 nan 8.250 nan 0.000 0.466 352 E N 1.060 121.329 120.200 0.115 0.000 2.204 352 E HA 0.375 4.725 4.350 0.000 0.000 0.276 352 E C -0.703 175.951 176.600 0.089 0.000 0.974 352 E CA -0.675 55.757 56.400 0.054 0.000 0.815 352 E CB 0.875 30.550 29.700 -0.041 0.000 1.119 352 E HN 0.396 nan 8.360 nan 0.000 0.393 353 I N 1.551 122.130 120.570 0.015 0.000 2.474 353 I HA 0.668 4.838 4.170 0.000 0.000 0.294 353 I C -0.567 175.526 176.117 -0.041 0.000 1.005 353 I CA -1.029 60.252 61.300 -0.031 0.000 1.113 353 I CB 1.593 39.518 38.000 -0.125 0.000 1.289 353 I HN 0.683 nan 8.210 nan 0.000 0.436 354 R N 3.099 123.570 120.500 -0.048 0.000 2.710 354 R HA 0.452 4.793 4.340 0.000 0.000 0.270 354 R C -1.696 174.571 176.300 -0.056 0.000 1.021 354 R CA -0.921 55.160 56.100 -0.032 0.000 0.889 354 R CB 1.278 31.605 30.300 0.045 0.000 1.243 354 R HN 0.769 nan 8.270 nan 0.000 0.464 355 H N -0.034 119.061 119.070 0.043 0.000 2.683 355 H HA 0.353 4.909 4.556 -0.000 0.000 0.339 355 H C -0.547 174.828 175.328 0.077 0.000 1.081 355 H CA 0.187 56.267 56.048 0.052 0.000 1.432 355 H CB 1.628 31.411 29.762 0.035 0.000 1.462 355 H HN 0.231 nan 8.280 nan 0.000 0.557 356 V N 4.273 124.324 119.914 0.228 0.000 2.380 356 V HA 0.341 4.461 4.120 0.000 0.000 0.268 356 V C 0.891 177.073 176.094 0.148 0.000 1.008 356 V CA 0.247 62.661 62.300 0.189 0.000 0.823 356 V CB 0.490 32.463 31.823 0.251 0.000 1.053 356 V HN 1.229 nan 8.190 nan 0.000 0.446 357 G N 6.791 115.657 108.800 0.110 0.000 2.583 357 G HA2 -0.217 3.743 3.960 0.000 0.000 0.292 357 G HA3 -0.217 3.743 3.960 0.000 0.000 0.292 357 G C -1.005 173.947 174.900 0.087 0.000 1.203 357 G CA 0.413 45.556 45.100 0.072 0.000 0.987 357 G HN 0.569 nan 8.290 nan 0.000 0.554 358 P HA 0.266 nan 4.420 nan 0.000 0.253 358 P C -0.385 176.980 177.300 0.108 0.000 1.260 358 P CA 0.706 63.854 63.100 0.079 0.000 0.800 358 P CB 0.149 31.876 31.700 0.046 0.000 1.162 359 D N 0.133 120.612 120.400 0.132 0.000 2.272 359 D HA 0.291 4.931 4.640 0.000 0.000 0.247 359 D C -0.040 176.350 176.300 0.149 0.000 0.990 359 D CA -0.634 53.453 54.000 0.145 0.000 0.931 359 D CB 2.194 43.102 40.800 0.180 0.000 1.195 359 D HN -0.156 nan 8.370 nan 0.000 0.477 360 V N -1.755 118.215 119.914 0.093 0.000 2.612 360 V HA 0.601 4.721 4.120 0.000 0.000 0.301 360 V C -0.340 175.775 176.094 0.035 0.000 1.046 360 V CA -0.816 61.491 62.300 0.011 0.000 0.946 360 V CB 1.563 33.319 31.823 -0.111 0.000 1.003 360 V HN 0.662 nan 8.190 nan 0.000 0.459 361 C N 5.922 125.202 119.300 -0.033 0.000 2.345 361 C HA 0.757 5.217 4.460 0.000 0.000 0.323 361 C C -0.418 174.499 174.990 -0.122 0.000 1.276 361 C CA -0.554 58.341 59.018 -0.204 0.000 1.543 361 C CB -0.487 27.118 27.740 -0.225 0.000 2.211 361 C HN 0.959 nan 8.230 nan 0.000 0.493 362 L N 6.934 128.074 121.223 -0.139 0.000 2.325 362 L HA 0.474 4.814 4.340 0.000 0.000 0.281 362 L C -0.050 176.830 176.870 0.017 0.000 1.004 362 L CA -0.400 54.453 54.840 0.021 0.000 0.823 362 L CB 1.019 43.149 42.059 0.119 0.000 1.236 362 L HN 0.630 nan 8.230 nan 0.000 0.415 363 H N 4.686 123.800 119.070 0.074 0.000 2.594 363 H HA 0.477 5.033 4.556 -0.000 0.000 0.304 363 H C -0.839 174.548 175.328 0.098 0.000 1.068 363 H CA -0.371 55.714 56.048 0.063 0.000 1.308 363 H CB 1.667 31.471 29.762 0.071 0.000 1.409 363 H HN 0.368 nan 8.280 nan 0.000 0.460 364 L N 3.825 125.080 121.223 0.053 0.000 2.334 364 L HA 0.470 4.810 4.340 0.000 0.000 0.273 364 L C -0.075 176.881 176.870 0.144 0.000 1.013 364 L CA -0.702 54.141 54.840 0.005 0.000 0.816 364 L CB 2.038 43.939 42.059 -0.263 0.000 1.278 364 L HN 0.239 nan 8.230 nan 0.000 0.431 365 V N 0.541 120.585 119.914 0.216 0.000 3.040 365 V HA 0.490 4.610 4.120 0.000 0.000 0.312 365 V C 1.002 177.211 176.094 0.192 0.000 1.115 365 V CA 0.047 62.491 62.300 0.240 0.000 0.998 365 V CB 1.984 33.918 31.823 0.184 0.000 1.042 365 V HN 0.856 nan 8.190 nan 0.000 0.433 366 G N 2.600 111.440 108.800 0.068 0.000 2.855 366 G HA2 -0.243 3.717 3.960 0.000 0.000 0.227 366 G HA3 -0.243 3.717 3.960 0.000 0.000 0.227 366 G C 0.909 175.696 174.900 -0.187 0.000 1.245 366 G CA 1.207 46.204 45.100 -0.172 0.000 0.781 366 G HN 1.304 nan 8.290 nan 0.000 0.666 367 A N 0.000 122.772 122.820 -0.080 0.000 2.254 367 A HA 0.000 4.320 4.320 0.000 0.000 0.244 367 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 367 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 367 A HN 0.000 nan 8.150 nan 0.000 0.486