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 2iqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.465 177.584 -0.198 0.000 1.274 1 A CA 0.000 51.872 52.037 -0.275 0.000 0.836 1 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 2 S N 0.492 116.072 115.700 -0.200 0.000 2.587 2 S HA 0.584 5.054 4.470 -0.001 0.000 0.260 2 S C 0.282 174.860 174.600 -0.035 0.000 1.353 2 S CA 0.224 58.377 58.200 -0.079 0.000 0.995 2 S CB 0.401 63.579 63.200 -0.037 0.000 0.912 2 S HN 0.540 nan 8.310 nan 0.000 0.568 3 R N -0.164 120.315 120.500 -0.035 0.000 2.692 3 R HA 0.453 4.793 4.340 -0.001 0.000 0.269 3 R C -1.609 174.657 176.300 -0.057 0.000 1.030 3 R CA -0.687 55.382 56.100 -0.051 0.000 0.882 3 R CB 1.133 31.401 30.300 -0.055 0.000 1.250 3 R HN 0.434 nan 8.270 nan 0.000 0.465 4 L N 2.320 123.493 121.223 -0.084 0.000 2.325 4 L HA 0.452 4.792 4.340 -0.001 0.000 0.278 4 L C -0.305 176.519 176.870 -0.077 0.000 1.023 4 L CA -0.997 53.798 54.840 -0.075 0.000 0.811 4 L CB 1.619 43.631 42.059 -0.078 0.000 1.249 4 L HN 0.332 nan 8.230 nan 0.000 0.431 5 L N 4.614 125.807 121.223 -0.050 0.000 2.313 5 L HA 0.374 4.713 4.340 -0.001 0.000 0.282 5 L C -0.347 176.507 176.870 -0.026 0.000 1.092 5 L CA -0.021 54.800 54.840 -0.032 0.000 0.831 5 L CB 0.822 42.868 42.059 -0.021 0.000 1.159 5 L HN 0.561 nan 8.230 nan 0.000 0.442 6 L N 4.832 126.048 121.223 -0.011 0.000 2.416 6 L HA 0.283 4.623 4.340 -0.001 0.000 0.262 6 L C 1.698 178.581 176.870 0.022 0.000 1.093 6 L CA -0.513 54.332 54.840 0.010 0.000 0.801 6 L CB 0.790 42.874 42.059 0.041 0.000 1.191 6 L HN 0.637 nan 8.230 nan 0.000 0.459 7 N N 0.497 119.216 118.700 0.031 0.000 2.571 7 N HA -0.148 4.591 4.740 -0.001 0.000 0.189 7 N C 0.503 176.044 175.510 0.052 0.000 1.154 7 N CA 0.766 53.839 53.050 0.037 0.000 0.907 7 N CB -0.375 38.137 38.487 0.042 0.000 0.977 7 N HN 0.772 nan 8.380 nan 0.000 0.449 8 N N -0.906 117.825 118.700 0.051 0.000 2.270 8 N HA 0.182 4.921 4.740 -0.001 0.000 0.198 8 N C 1.079 176.605 175.510 0.027 0.000 1.117 8 N CA 0.188 53.262 53.050 0.041 0.000 0.845 8 N CB 0.569 39.068 38.487 0.019 0.000 0.980 8 N HN 0.138 nan 8.380 nan 0.000 0.486 9 G N -0.505 108.311 108.800 0.027 0.000 2.199 9 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.254 9 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.254 9 G C 0.288 175.202 174.900 0.025 0.000 0.982 9 G CA 0.040 45.151 45.100 0.019 0.000 0.632 9 G HN 0.735 nan 8.290 nan 0.000 0.529 10 A N 0.020 122.867 122.820 0.045 0.000 2.287 10 A HA 0.691 5.010 4.320 -0.001 0.000 0.273 10 A C 0.377 177.996 177.584 0.058 0.000 1.091 10 A CA 0.035 52.118 52.037 0.077 0.000 0.817 10 A CB 0.544 19.634 19.000 0.149 0.000 1.069 10 A HN 0.237 nan 8.150 nan 0.000 0.492 11 K N 1.013 121.449 120.400 0.060 0.000 2.323 11 K HA 0.399 4.718 4.320 -0.001 0.000 0.259 11 K C -1.111 175.415 176.600 -0.124 0.000 0.947 11 K CA -0.121 56.155 56.287 -0.019 0.000 0.819 11 K CB 1.804 34.300 32.500 -0.007 0.000 1.109 11 K HN 0.799 nan 8.250 nan 0.000 0.429 12 M N 4.501 123.911 119.600 -0.316 0.000 2.101 12 M HA 0.301 4.781 4.480 -0.001 0.000 0.340 12 M C -2.514 173.532 176.300 -0.423 0.000 1.057 12 M CA -1.815 53.025 55.300 -0.766 0.000 0.984 12 M CB 1.532 33.583 32.600 -0.915 0.000 1.560 12 M HN 0.082 nan 8.290 nan 0.000 0.435 13 P HA -0.026 nan 4.420 nan 0.000 0.261 13 P C 0.377 177.711 177.300 0.056 0.000 1.183 13 P CA 0.466 63.540 63.100 -0.043 0.000 0.761 13 P CB 0.343 32.106 31.700 0.105 0.000 0.785 14 I N 3.315 123.928 120.570 0.072 0.000 2.614 14 I HA -0.108 4.062 4.170 -0.001 0.000 0.258 14 I C 0.615 176.804 176.117 0.120 0.000 1.189 14 I CA 0.837 62.184 61.300 0.079 0.000 1.462 14 I CB 0.184 38.220 38.000 0.059 0.000 1.092 14 I HN 0.197 nan 8.210 nan 0.000 0.442 15 L N 0.418 121.744 121.223 0.172 0.000 2.329 15 L HA 0.747 5.087 4.340 -0.001 0.000 0.279 15 L C -0.118 176.855 176.870 0.171 0.000 1.014 15 L CA -0.127 54.788 54.840 0.124 0.000 0.814 15 L CB 1.435 43.533 42.059 0.065 0.000 1.257 15 L HN -0.032 nan 8.230 nan 0.000 0.424 16 G N 3.588 112.417 108.800 0.048 0.000 2.690 16 G HA2 0.522 4.481 3.960 -0.001 0.000 0.291 16 G HA3 0.522 4.481 3.960 -0.001 0.000 0.291 16 G C -2.268 172.692 174.900 0.101 0.000 1.403 16 G CA -0.754 44.257 45.100 -0.149 0.000 0.864 16 G HN 0.672 nan 8.290 nan 0.000 0.480 17 L N 1.549 122.826 121.223 0.089 0.000 2.272 17 L HA 0.743 5.083 4.340 -0.001 0.000 0.289 17 L C 0.755 177.636 176.870 0.018 0.000 1.032 17 L CA -0.200 54.652 54.840 0.020 0.000 0.810 17 L CB 0.989 42.935 42.059 -0.189 0.000 1.205 17 L HN 0.678 nan 8.230 nan 0.000 0.422 18 G N 1.881 110.709 108.800 0.047 0.000 2.476 18 G HA2 0.440 4.399 3.960 -0.001 0.000 0.269 18 G HA3 0.440 4.399 3.960 -0.001 0.000 0.269 18 G C 0.324 175.261 174.900 0.062 0.000 1.195 18 G CA 0.270 45.422 45.100 0.086 0.000 0.843 18 G HN 0.770 nan 8.290 nan 0.000 0.545 19 T N -2.594 112.022 114.554 0.103 0.000 3.209 19 T HA 0.083 4.433 4.350 -0.001 0.000 0.295 19 T C -0.131 174.545 174.700 -0.040 0.000 0.977 19 T CA -0.543 61.601 62.100 0.073 0.000 0.922 19 T CB -0.141 68.826 68.868 0.165 0.000 1.152 19 T HN 0.456 nan 8.240 nan 0.000 0.527 20 W N 3.379 124.352 121.300 -0.544 0.000 2.304 20 W HA 0.522 5.181 4.660 -0.001 0.000 0.313 20 W C 0.534 176.823 176.519 -0.383 0.000 1.323 20 W CA -0.719 56.077 57.345 -0.916 0.000 1.223 20 W CB 0.179 28.962 29.460 -1.127 0.000 1.237 20 W HN 0.384 nan 8.180 nan 0.000 0.535 21 K N 2.231 122.360 120.400 -0.451 0.000 3.533 21 K HA -0.161 4.159 4.320 -0.001 0.000 0.289 21 K C 0.081 176.541 176.600 -0.234 0.000 1.317 21 K CA 1.001 57.005 56.287 -0.473 0.000 0.967 21 K CB -1.722 30.303 32.500 -0.791 0.000 1.323 21 K HN 0.380 nan 8.250 nan 0.000 0.477 22 S N 2.402 118.018 115.700 -0.140 0.000 2.422 22 S HA 0.267 4.737 4.470 -0.001 0.000 0.283 22 S C -2.250 172.332 174.600 -0.030 0.000 1.163 22 S CA -0.958 57.196 58.200 -0.077 0.000 1.054 22 S CB 0.858 64.032 63.200 -0.044 0.000 0.967 22 S HN -0.006 nan 8.310 nan 0.000 0.499 23 P HA 0.131 nan 4.420 nan 0.000 0.267 23 P C -1.967 175.336 177.300 0.006 0.000 1.200 23 P CA -1.208 61.884 63.100 -0.013 0.000 0.772 23 P CB 0.067 31.752 31.700 -0.024 0.000 0.855 24 P HA -0.099 nan 4.420 nan 0.000 0.218 24 P C 1.337 178.646 177.300 0.015 0.000 1.149 24 P CA 1.615 64.731 63.100 0.027 0.000 0.817 24 P CB -0.244 31.477 31.700 0.036 0.000 0.785 25 G N -1.084 107.720 108.800 0.007 0.000 2.920 25 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.208 25 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.208 25 G C 1.257 176.154 174.900 -0.005 0.000 1.159 25 G CA 0.235 45.336 45.100 0.002 0.000 0.784 25 G HN 0.312 nan 8.290 nan 0.000 0.535 26 Q N -1.283 118.512 119.800 -0.008 0.000 2.288 26 Q HA 0.208 4.548 4.340 -0.001 0.000 0.256 26 Q C 2.125 178.114 176.000 -0.018 0.000 0.835 26 Q CA -0.113 55.681 55.803 -0.017 0.000 0.958 26 Q CB 0.729 29.452 28.738 -0.025 0.000 1.125 26 Q HN 0.249 nan 8.270 nan 0.000 0.513 27 V N 0.463 120.371 119.914 -0.010 0.000 2.719 27 V HA -0.153 3.967 4.120 -0.001 0.000 0.252 27 V C 1.782 177.870 176.094 -0.009 0.000 1.065 27 V CA 2.039 64.333 62.300 -0.009 0.000 1.086 27 V CB -0.040 31.790 31.823 0.010 0.000 0.700 27 V HN 0.357 nan 8.190 nan 0.000 0.467 28 T N 0.109 114.661 114.554 -0.003 0.000 2.708 28 T HA -0.201 4.149 4.350 -0.001 0.000 0.266 28 T C 1.801 176.492 174.700 -0.015 0.000 1.037 28 T CA 1.960 64.057 62.100 -0.005 0.000 1.146 28 T CB -0.227 68.641 68.868 -0.001 0.000 0.865 28 T HN 0.478 nan 8.240 nan 0.000 0.435 29 E N 1.064 121.254 120.200 -0.017 0.000 2.153 29 E HA 0.019 4.369 4.350 -0.001 0.000 0.194 29 E C 2.184 178.762 176.600 -0.036 0.000 0.988 29 E CA 1.102 57.488 56.400 -0.023 0.000 0.811 29 E CB -0.509 29.179 29.700 -0.020 0.000 0.746 29 E HN 0.461 nan 8.360 nan 0.000 0.466 30 A N -0.275 122.520 122.820 -0.042 0.000 1.898 30 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 30 A C 2.430 179.959 177.584 -0.092 0.000 1.181 30 A CA 1.542 53.538 52.037 -0.067 0.000 0.620 30 A CB -0.562 18.399 19.000 -0.065 0.000 0.819 30 A HN 0.179 nan 8.150 nan 0.000 0.442 31 V N -0.065 119.809 119.914 -0.067 0.000 2.548 31 V HA -0.202 3.917 4.120 -0.001 0.000 0.249 31 V C 2.367 178.428 176.094 -0.055 0.000 1.055 31 V CA 2.119 64.378 62.300 -0.068 0.000 1.065 31 V CB -0.617 31.189 31.823 -0.028 0.000 0.681 31 V HN 0.517 nan 8.190 nan 0.000 0.462 32 K N -0.144 120.232 120.400 -0.040 0.000 2.057 32 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 32 K C 2.076 178.653 176.600 -0.038 0.000 1.049 32 K CA 1.386 57.655 56.287 -0.030 0.000 0.931 32 K CB -0.355 32.132 32.500 -0.022 0.000 0.714 32 K HN 0.306 nan 8.250 nan 0.000 0.440 33 V N 1.222 121.105 119.914 -0.052 0.000 2.358 33 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 33 V C 2.294 178.343 176.094 -0.074 0.000 1.047 33 V CA 1.961 64.229 62.300 -0.054 0.000 1.035 33 V CB -0.628 31.164 31.823 -0.052 0.000 0.658 33 V HN 0.365 nan 8.190 nan 0.000 0.452 34 A N 0.078 122.813 122.820 -0.142 0.000 1.883 34 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 34 A C 2.183 179.760 177.584 -0.012 0.000 1.186 34 A CA 2.100 53.990 52.037 -0.245 0.000 0.624 34 A CB -0.565 18.129 19.000 -0.509 0.000 0.822 34 A HN 0.504 nan 8.150 nan 0.000 0.444 35 I N -0.337 120.227 120.570 -0.011 0.000 2.315 35 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 35 I C 1.864 177.982 176.117 0.001 0.000 1.117 35 I CA 1.328 62.648 61.300 0.033 0.000 1.404 35 I CB -0.468 37.546 38.000 0.023 0.000 1.071 35 I HN 0.250 nan 8.210 nan 0.000 0.419 36 D N 0.620 121.007 120.400 -0.021 0.000 2.104 36 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 36 D C 2.323 178.577 176.300 -0.077 0.000 0.994 36 D CA 1.198 55.176 54.000 -0.036 0.000 0.830 36 D CB -0.302 40.480 40.800 -0.030 0.000 0.959 36 D HN 0.113 nan 8.370 nan 0.000 0.452 37 V N -0.576 119.278 119.914 -0.101 0.000 2.626 37 V HA 0.001 4.121 4.120 -0.001 0.000 0.252 37 V C 1.848 177.585 176.094 -0.595 0.000 1.067 37 V CA 1.681 63.836 62.300 -0.241 0.000 1.081 37 V CB -0.097 31.648 31.823 -0.129 0.000 0.686 37 V HN 0.501 nan 8.190 nan 0.000 0.468 38 G N -2.550 106.028 108.800 -0.370 0.000 2.234 38 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.153 38 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.153 38 G C -0.103 174.772 174.900 -0.043 0.000 1.013 38 G CA -0.498 44.401 45.100 -0.335 0.000 0.712 38 G HN 0.394 nan 8.290 nan 0.000 0.491 39 Y N 1.044 121.290 120.300 -0.089 0.000 2.610 39 Y HA 0.403 4.953 4.550 -0.001 0.000 0.332 39 Y C 1.658 177.638 175.900 0.133 0.000 1.201 39 Y CA 0.114 58.301 58.100 0.144 0.000 1.465 39 Y CB 0.627 39.156 38.460 0.114 0.000 1.283 39 Y HN -0.034 nan 8.280 nan 0.000 0.563 40 R N 2.002 122.708 120.500 0.342 0.000 2.600 40 R HA 0.104 4.444 4.340 -0.001 0.000 0.392 40 R C -0.963 175.553 176.300 0.359 0.000 1.032 40 R CA -0.122 56.141 56.100 0.272 0.000 1.139 40 R CB 0.017 30.438 30.300 0.202 0.000 1.400 40 R HN 0.763 nan 8.270 nan 0.000 0.566 41 H N 0.212 119.447 119.070 0.275 0.000 3.096 41 H HA 0.344 4.900 4.556 -0.001 0.000 0.335 41 H C -1.079 174.408 175.328 0.266 0.000 0.990 41 H CA -0.575 55.646 56.048 0.288 0.000 1.393 41 H CB 1.155 31.063 29.762 0.242 0.000 1.742 41 H HN -0.162 nan 8.280 nan 0.000 0.501 42 I N 4.043 124.878 120.570 0.442 0.000 2.404 42 I HA 0.127 4.296 4.170 -0.001 0.000 0.293 42 I C -0.139 176.144 176.117 0.277 0.000 0.992 42 I CA -0.525 60.914 61.300 0.231 0.000 1.149 42 I CB 1.455 39.547 38.000 0.154 0.000 1.315 42 I HN 0.715 nan 8.210 nan 0.000 0.446 43 D N 5.114 125.614 120.400 0.167 0.000 2.329 43 D HA 0.485 5.124 4.640 -0.001 0.000 0.232 43 D C -0.787 175.649 176.300 0.226 0.000 1.088 43 D CA 0.078 54.206 54.000 0.212 0.000 0.835 43 D CB 0.894 41.800 40.800 0.177 0.000 1.078 43 D HN 0.499 nan 8.370 nan 0.000 0.495 44 C N 2.773 122.182 119.300 0.182 0.000 2.822 44 C HA 1.056 5.515 4.460 -0.001 0.000 0.341 44 C C -0.290 174.658 174.990 -0.070 0.000 1.301 44 C CA -0.553 58.556 59.018 0.152 0.000 1.706 44 C CB 0.967 28.770 27.740 0.105 0.000 2.178 44 C HN 0.804 nan 8.230 nan 0.000 0.481 45 A N -0.870 121.791 122.820 -0.265 0.000 2.594 45 A HA 0.554 4.874 4.320 -0.001 0.000 0.296 45 A C -0.085 177.328 177.584 -0.286 0.000 1.056 45 A CA -0.232 51.515 52.037 -0.483 0.000 0.693 45 A CB 0.089 18.390 19.000 -1.165 0.000 1.278 45 A HN 1.066 nan 8.150 nan 0.000 0.408 46 H N 1.373 120.326 119.070 -0.196 0.000 2.352 46 H HA -0.104 4.452 4.556 -0.001 0.000 0.299 46 H C 1.586 176.773 175.328 -0.235 0.000 1.097 46 H CA 3.134 59.109 56.048 -0.121 0.000 1.311 46 H CB 0.289 30.022 29.762 -0.049 0.000 1.377 46 H HN 0.510 nan 8.280 nan 0.000 0.504 47 V N 0.280 119.848 119.914 -0.577 0.000 3.078 47 V HA -0.180 3.939 4.120 -0.001 0.000 0.265 47 V C 1.155 177.104 176.094 -0.241 0.000 1.122 47 V CA 1.173 62.893 62.300 -0.966 0.000 1.141 47 V CB -0.832 30.116 31.823 -1.460 0.000 0.735 47 V HN 0.498 nan 8.190 nan 0.000 0.498 48 Y N 0.112 120.347 120.300 -0.108 0.000 2.561 48 Y HA 0.143 4.693 4.550 -0.001 0.000 0.291 48 Y C 1.748 177.698 175.900 0.083 0.000 1.141 48 Y CA -0.258 57.890 58.100 0.080 0.000 1.303 48 Y CB -0.921 37.630 38.460 0.152 0.000 1.015 48 Y HN 0.440 nan 8.280 nan 0.000 0.547 49 Q N 0.410 120.306 119.800 0.160 0.000 2.481 49 Q HA -0.285 4.055 4.340 -0.001 0.000 0.272 49 Q C 0.012 176.093 176.000 0.135 0.000 1.157 49 Q CA 0.966 56.849 55.803 0.134 0.000 0.935 49 Q CB -2.128 26.710 28.738 0.166 0.000 1.338 49 Q HN 0.895 nan 8.270 nan 0.000 0.494 50 N N -2.726 116.065 118.700 0.150 0.000 2.217 50 N HA 0.108 4.848 4.740 -0.001 0.000 0.239 50 N C 0.386 175.962 175.510 0.110 0.000 1.330 50 N CA -0.408 52.715 53.050 0.122 0.000 0.838 50 N CB 0.503 39.065 38.487 0.124 0.000 1.287 50 N HN 0.101 nan 8.380 nan 0.000 0.498 51 E N 1.122 121.390 120.200 0.112 0.000 2.204 51 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 51 E C 1.206 177.844 176.600 0.063 0.000 0.989 51 E CA 0.825 57.280 56.400 0.091 0.000 0.824 51 E CB -0.034 29.722 29.700 0.093 0.000 0.756 51 E HN 0.366 nan 8.360 nan 0.000 0.477 52 N N 1.281 120.019 118.700 0.064 0.000 2.120 52 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 52 N C 1.423 176.953 175.510 0.034 0.000 1.024 52 N CA 1.363 54.440 53.050 0.044 0.000 0.852 52 N CB 0.138 38.653 38.487 0.047 0.000 1.003 52 N HN 0.043 nan 8.380 nan 0.000 0.424 53 E N -0.979 119.245 120.200 0.041 0.000 2.230 53 E HA 0.044 4.394 4.350 -0.001 0.000 0.192 53 E C 1.957 178.574 176.600 0.027 0.000 0.987 53 E CA 0.265 56.683 56.400 0.031 0.000 0.841 53 E CB 0.049 29.770 29.700 0.034 0.000 0.783 53 E HN 0.106 nan 8.360 nan 0.000 0.481 54 V N 0.423 120.360 119.914 0.039 0.000 2.358 54 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 54 V C 2.223 178.328 176.094 0.019 0.000 1.047 54 V CA 2.002 64.323 62.300 0.034 0.000 1.035 54 V CB -0.897 30.960 31.823 0.056 0.000 0.658 54 V HN 0.435 nan 8.190 nan 0.000 0.452 55 G N -0.397 108.413 108.800 0.016 0.000 2.448 55 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.219 55 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.219 55 G C 1.638 176.536 174.900 -0.003 0.000 1.127 55 G CA 1.090 46.190 45.100 -0.000 0.000 0.766 55 G HN 0.386 nan 8.290 nan 0.000 0.552 56 V N 1.360 121.276 119.914 0.003 0.000 2.343 56 V HA -0.138 3.982 4.120 -0.001 0.000 0.247 56 V C 3.276 179.369 176.094 -0.002 0.000 1.051 56 V CA 2.017 64.318 62.300 0.001 0.000 1.036 56 V CB -0.704 31.122 31.823 0.005 0.000 0.654 56 V HN 0.469 nan 8.190 nan 0.000 0.451 57 A N -0.149 122.670 122.820 -0.001 0.000 1.898 57 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 57 A C 2.165 179.746 177.584 -0.005 0.000 1.181 57 A CA 1.681 53.716 52.037 -0.004 0.000 0.620 57 A CB -0.493 18.504 19.000 -0.006 0.000 0.819 57 A HN 0.496 nan 8.150 nan 0.000 0.442 58 I N -0.638 119.930 120.570 -0.005 0.000 2.286 58 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 58 I C 2.701 178.810 176.117 -0.014 0.000 1.115 58 I CA 1.091 62.386 61.300 -0.008 0.000 1.392 58 I CB -0.310 37.681 38.000 -0.016 0.000 1.065 58 I HN 0.308 nan 8.210 nan 0.000 0.418 59 Q N 0.679 120.469 119.800 -0.016 0.000 2.119 59 Q HA -0.199 4.141 4.340 -0.001 0.000 0.201 59 Q C 2.052 178.045 176.000 -0.011 0.000 0.972 59 Q CA 1.506 57.299 55.803 -0.016 0.000 0.847 59 Q CB -0.187 28.542 28.738 -0.016 0.000 0.903 59 Q HN 0.571 nan 8.270 nan 0.000 0.433 60 E N 0.031 120.226 120.200 -0.008 0.000 2.072 60 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 60 E C 1.823 178.420 176.600 -0.005 0.000 0.985 60 E CA 0.735 57.131 56.400 -0.006 0.000 0.801 60 E CB 0.194 29.891 29.700 -0.005 0.000 0.750 60 E HN 0.072 nan 8.360 nan 0.000 0.452 61 K N 0.606 121.004 120.400 -0.004 0.000 2.155 61 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 61 K C 2.124 178.724 176.600 0.000 0.000 1.052 61 K CA 0.660 56.946 56.287 -0.001 0.000 0.948 61 K CB -0.378 32.123 32.500 0.002 0.000 0.728 61 K HN 0.187 nan 8.250 nan 0.000 0.448 62 L N 0.421 121.642 121.223 -0.003 0.000 2.027 62 L HA -0.048 4.292 4.340 -0.001 0.000 0.206 62 L C 2.733 179.601 176.870 -0.003 0.000 1.074 62 L CA 1.096 55.933 54.840 -0.004 0.000 0.745 62 L CB -0.365 41.687 42.059 -0.012 0.000 0.898 62 L HN 0.175 nan 8.230 nan 0.000 0.433 63 R N 0.570 121.067 120.500 -0.004 0.000 2.120 63 R HA -0.212 4.128 4.340 -0.001 0.000 0.234 63 R C 1.956 178.255 176.300 -0.001 0.000 1.123 63 R CA 1.548 57.646 56.100 -0.003 0.000 0.975 63 R CB -0.060 30.237 30.300 -0.004 0.000 0.866 63 R HN 0.390 nan 8.270 nan 0.000 0.446 64 E N -0.290 119.909 120.200 -0.001 0.000 2.481 64 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 64 E C -0.101 176.500 176.600 0.002 0.000 1.047 64 E CA 0.168 56.568 56.400 -0.000 0.000 0.867 64 E CB 0.431 30.131 29.700 -0.001 0.000 0.858 64 E HN 0.237 nan 8.360 nan 0.000 0.513 65 Q N -1.876 117.925 119.800 0.003 0.000 2.424 65 Q HA -0.197 4.142 4.340 -0.001 0.000 0.234 65 Q C 1.305 177.309 176.000 0.007 0.000 0.748 65 Q CA 0.957 56.763 55.803 0.005 0.000 1.286 65 Q CB -2.346 26.395 28.738 0.004 0.000 1.494 65 Q HN 0.298 nan 8.270 nan 0.000 0.683 66 V N -0.310 119.608 119.914 0.006 0.000 2.407 66 V HA -0.123 3.997 4.120 -0.001 0.000 0.248 66 V C 1.341 177.442 176.094 0.013 0.000 1.055 66 V CA 1.897 64.202 62.300 0.007 0.000 1.049 66 V CB -0.202 31.624 31.823 0.005 0.000 0.662 66 V HN 0.348 nan 8.190 nan 0.000 0.455 67 V N -2.118 117.806 119.914 0.016 0.000 3.049 67 V HA 0.564 4.684 4.120 -0.001 0.000 0.309 67 V C -0.724 175.382 176.094 0.020 0.000 1.148 67 V CA -1.444 60.870 62.300 0.023 0.000 0.990 67 V CB 2.047 33.890 31.823 0.033 0.000 1.039 67 V HN 0.396 nan 8.190 nan 0.000 0.430 68 K N 1.460 121.876 120.400 0.025 0.000 2.095 68 K HA 0.594 4.913 4.320 -0.001 0.000 0.252 68 K C 0.674 177.293 176.600 0.031 0.000 0.977 68 K CA -0.790 55.512 56.287 0.025 0.000 0.900 68 K CB 2.008 34.525 32.500 0.027 0.000 1.060 68 K HN 0.616 nan 8.250 nan 0.000 0.449 69 R N 1.381 121.897 120.500 0.027 0.000 2.105 69 R HA -0.168 4.171 4.340 -0.001 0.000 0.239 69 R C 1.067 177.404 176.300 0.061 0.000 1.135 69 R CA 2.036 58.146 56.100 0.017 0.000 0.967 69 R CB -0.500 29.803 30.300 0.006 0.000 0.861 69 R HN 0.841 nan 8.270 nan 0.000 0.442 70 E N 0.173 120.428 120.200 0.091 0.000 2.333 70 E HA -0.143 4.206 4.350 -0.001 0.000 0.198 70 E C 1.559 178.219 176.600 0.100 0.000 1.007 70 E CA 1.372 57.838 56.400 0.111 0.000 0.845 70 E CB -0.050 29.698 29.700 0.081 0.000 0.766 70 E HN 0.548 nan 8.360 nan 0.000 0.507 71 E N -0.032 120.217 120.200 0.081 0.000 2.230 71 E HA 0.024 4.374 4.350 -0.001 0.000 0.192 71 E C 0.136 176.807 176.600 0.118 0.000 0.987 71 E CA 0.079 56.531 56.400 0.087 0.000 0.841 71 E CB 0.217 29.957 29.700 0.066 0.000 0.783 71 E HN 0.227 nan 8.360 nan 0.000 0.481 72 L N 0.776 122.062 121.223 0.105 0.000 2.375 72 L HA 0.272 4.612 4.340 -0.001 0.000 0.271 72 L C -0.456 176.509 176.870 0.158 0.000 1.107 72 L CA -0.479 54.436 54.840 0.125 0.000 0.806 72 L CB 0.670 42.764 42.059 0.059 0.000 1.146 72 L HN -0.033 nan 8.230 nan 0.000 0.447 73 F N 4.137 124.119 119.950 0.054 0.000 2.430 73 F HA 0.463 4.989 4.527 -0.001 0.000 0.362 73 F C -0.508 175.318 175.800 0.044 0.000 1.103 73 F CA -0.697 57.307 58.000 0.006 0.000 1.045 73 F CB 0.701 39.643 39.000 -0.096 0.000 1.276 73 F HN 0.114 nan 8.300 nan 0.000 0.444 74 I N 6.934 127.402 120.570 -0.172 0.000 2.336 74 I HA 0.377 4.546 4.170 -0.001 0.000 0.292 74 I C -0.483 175.583 176.117 -0.085 0.000 0.991 74 I CA -0.915 60.360 61.300 -0.042 0.000 1.227 74 I CB 1.246 39.183 38.000 -0.105 0.000 1.366 74 I HN 0.143 nan 8.210 nan 0.000 0.466 75 V N 5.368 125.348 119.914 0.110 0.000 2.495 75 V HA 0.601 4.721 4.120 -0.001 0.000 0.298 75 V C 0.188 176.349 176.094 0.112 0.000 1.031 75 V CA -0.330 62.048 62.300 0.130 0.000 0.871 75 V CB 1.806 33.797 31.823 0.281 0.000 0.988 75 V HN 0.898 nan 8.190 nan 0.000 0.432 76 S N 3.813 119.589 115.700 0.127 0.000 2.811 76 S HA 0.799 5.268 4.470 -0.001 0.000 0.311 76 S C -1.246 173.423 174.600 0.115 0.000 1.152 76 S CA -0.798 57.478 58.200 0.127 0.000 0.864 76 S CB 1.998 65.294 63.200 0.160 0.000 1.226 76 S HN 0.724 nan 8.310 nan 0.000 0.541 77 K N 0.932 121.338 120.400 0.009 0.000 2.498 77 K HA 0.443 4.763 4.320 -0.001 0.000 0.254 77 K C -1.730 174.776 176.600 -0.156 0.000 0.933 77 K CA -0.691 55.451 56.287 -0.241 0.000 0.806 77 K CB 1.965 34.234 32.500 -0.385 0.000 1.301 77 K HN 0.441 nan 8.250 nan 0.000 0.432 78 L N 3.439 124.416 121.223 -0.409 0.000 2.313 78 L HA 0.260 4.600 4.340 -0.001 0.000 0.282 78 L C -0.301 176.721 176.870 0.252 0.000 1.092 78 L CA -0.004 54.775 54.840 -0.101 0.000 0.831 78 L CB 0.274 42.174 42.059 -0.265 0.000 1.159 78 L HN 0.645 nan 8.230 nan 0.000 0.442 79 W N 5.633 127.061 121.300 0.212 0.000 2.086 79 W HA 0.113 4.772 4.660 -0.001 0.000 0.355 79 W C 0.691 177.251 176.519 0.068 0.000 1.313 79 W CA -0.976 56.454 57.345 0.142 0.000 1.358 79 W CB 1.313 30.847 29.460 0.124 0.000 1.166 79 W HN 0.632 nan 8.180 nan 0.000 0.630 80 C N 0.870 119.146 119.300 -1.708 0.000 2.446 80 C HA -0.156 4.303 4.460 -0.001 0.000 0.279 80 C C 2.487 176.820 174.990 -1.096 0.000 1.366 80 C CA 1.578 59.564 59.018 -1.720 0.000 1.763 80 C CB -1.759 24.264 27.740 -2.863 0.000 1.929 80 C HN 0.735 nan 8.230 nan 0.000 0.509 81 T N -3.123 110.997 114.554 -0.725 0.000 3.148 81 T HA -0.004 4.345 4.350 -0.001 0.000 0.253 81 T C 0.602 175.013 174.700 -0.482 0.000 1.134 81 T CA 0.756 62.596 62.100 -0.434 0.000 1.051 81 T CB -0.576 68.120 68.868 -0.286 0.000 0.959 81 T HN 0.652 nan 8.240 nan 0.000 0.525 82 Y N -0.306 120.019 120.300 0.041 0.000 2.720 82 Y HA 0.418 4.968 4.550 -0.000 0.000 0.268 82 Y C 1.781 177.779 175.900 0.163 0.000 1.142 82 Y CA -1.020 57.151 58.100 0.118 0.000 1.193 82 Y CB -0.194 38.349 38.460 0.138 0.000 1.176 82 Y HN 0.391 nan 8.280 nan 0.000 0.542 83 H N 0.016 119.100 119.070 0.022 0.000 2.502 83 H HA -0.010 4.546 4.556 -0.000 0.000 0.283 83 H C 0.393 175.747 175.328 0.042 0.000 1.015 83 H CA -0.002 56.056 56.048 0.016 0.000 1.298 83 H CB 0.597 30.333 29.762 -0.044 0.000 1.411 83 H HN 0.361 nan 8.280 nan 0.000 0.556 84 E N 1.644 121.943 120.200 0.165 0.000 2.437 84 E HA -0.062 4.287 4.350 -0.001 0.000 0.263 84 E C 0.998 177.656 176.600 0.096 0.000 1.030 84 E CA -0.158 56.309 56.400 0.110 0.000 0.934 84 E CB 1.115 30.867 29.700 0.087 0.000 0.943 84 E HN 0.170 nan 8.360 nan 0.000 0.444 85 K N 1.885 122.327 120.400 0.070 0.000 2.034 85 K HA -0.174 4.146 4.320 -0.001 0.000 0.214 85 K C 1.830 178.461 176.600 0.052 0.000 1.051 85 K CA 1.922 58.240 56.287 0.052 0.000 0.931 85 K CB -0.844 31.680 32.500 0.041 0.000 0.715 85 K HN 0.758 nan 8.250 nan 0.000 0.446 86 G N -0.044 108.789 108.800 0.056 0.000 2.679 86 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.212 86 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.212 86 G C 1.203 176.144 174.900 0.069 0.000 1.137 86 G CA 0.131 45.263 45.100 0.052 0.000 0.787 86 G HN 0.096 nan 8.290 nan 0.000 0.534 87 L N -0.097 121.187 121.223 0.102 0.000 2.638 87 L HA 0.270 4.610 4.340 -0.001 0.000 0.232 87 L C 2.527 179.479 176.870 0.136 0.000 1.099 87 L CA 0.388 55.319 54.840 0.151 0.000 0.883 87 L CB 0.453 42.658 42.059 0.244 0.000 1.136 87 L HN 0.009 nan 8.230 nan 0.000 0.492 88 V N -0.113 119.864 119.914 0.105 0.000 2.343 88 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 88 V C 2.590 178.710 176.094 0.044 0.000 1.051 88 V CA 1.773 64.128 62.300 0.091 0.000 1.036 88 V CB -0.452 31.409 31.823 0.063 0.000 0.654 88 V HN 0.451 nan 8.190 nan 0.000 0.451 89 K N 0.242 120.647 120.400 0.009 0.000 2.057 89 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 89 K C 2.176 178.738 176.600 -0.063 0.000 1.049 89 K CA 1.570 57.836 56.287 -0.035 0.000 0.931 89 K CB -0.574 31.907 32.500 -0.031 0.000 0.714 89 K HN 0.488 nan 8.250 nan 0.000 0.440 90 G N 0.344 109.118 108.800 -0.042 0.000 2.422 90 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 90 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 90 G C 1.530 176.334 174.900 -0.160 0.000 1.146 90 G CA 0.910 45.968 45.100 -0.069 0.000 0.769 90 G HN 0.435 nan 8.290 nan 0.000 0.547 91 A N -0.289 122.404 122.820 -0.211 0.000 1.930 91 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 91 A C 2.539 179.966 177.584 -0.263 0.000 1.175 91 A CA 1.682 53.464 52.037 -0.425 0.000 0.627 91 A CB -1.072 17.623 19.000 -0.508 0.000 0.815 91 A HN 0.493 nan 8.150 nan 0.000 0.443 92 C N -0.587 118.606 119.300 -0.178 0.000 2.440 92 C HA -0.084 4.376 4.460 -0.001 0.000 0.278 92 C C 2.725 177.538 174.990 -0.296 0.000 1.295 92 C CA 1.527 60.329 59.018 -0.360 0.000 1.738 92 C CB -1.320 26.150 27.740 -0.450 0.000 1.987 92 C HN 0.680 nan 8.230 nan 0.000 0.492 93 Q N 0.065 119.742 119.800 -0.205 0.000 2.172 93 Q HA -0.158 4.182 4.340 -0.001 0.000 0.200 93 Q C 2.169 178.085 176.000 -0.140 0.000 0.964 93 Q CA 1.366 57.076 55.803 -0.156 0.000 0.855 93 Q CB -0.104 28.568 28.738 -0.110 0.000 0.918 93 Q HN 0.531 nan 8.270 nan 0.000 0.444 94 K N 0.371 120.675 120.400 -0.161 0.000 2.057 94 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 94 K C 1.932 178.462 176.600 -0.116 0.000 1.049 94 K CA 1.699 57.903 56.287 -0.139 0.000 0.931 94 K CB -0.467 31.911 32.500 -0.203 0.000 0.714 94 K HN -0.001 nan 8.250 nan 0.000 0.440 95 T N 1.098 115.560 114.554 -0.154 0.000 2.746 95 T HA -0.053 4.297 4.350 -0.001 0.000 0.267 95 T C 1.635 176.274 174.700 -0.101 0.000 1.039 95 T CA 1.421 63.463 62.100 -0.096 0.000 1.142 95 T CB -0.172 68.641 68.868 -0.092 0.000 0.866 95 T HN 0.126 nan 8.240 nan 0.000 0.444 96 L N 1.342 122.477 121.223 -0.148 0.000 2.083 96 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 96 L C 2.866 179.679 176.870 -0.095 0.000 1.083 96 L CA 1.471 56.228 54.840 -0.138 0.000 0.752 96 L CB -0.571 41.394 42.059 -0.157 0.000 0.899 96 L HN 0.382 nan 8.230 nan 0.000 0.433 97 S N -1.491 114.163 115.700 -0.076 0.000 2.395 97 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 97 S C 1.593 176.175 174.600 -0.029 0.000 1.027 97 S CA 0.849 59.019 58.200 -0.049 0.000 0.965 97 S CB -0.256 62.920 63.200 -0.040 0.000 0.812 97 S HN 0.319 nan 8.310 nan 0.000 0.482 98 D N 1.990 122.379 120.400 -0.018 0.000 2.117 98 D HA 0.035 4.675 4.640 -0.001 0.000 0.197 98 D C 1.837 178.136 176.300 -0.001 0.000 0.987 98 D CA 1.005 55.010 54.000 0.008 0.000 0.829 98 D CB -0.342 40.483 40.800 0.041 0.000 0.961 98 D HN 0.398 nan 8.370 nan 0.000 0.460 99 L N -0.103 121.107 121.223 -0.020 0.000 2.478 99 L HA 0.037 4.376 4.340 -0.001 0.000 0.223 99 L C 0.408 177.250 176.870 -0.048 0.000 1.140 99 L CA 0.239 55.061 54.840 -0.030 0.000 0.842 99 L CB -0.194 41.836 42.059 -0.049 0.000 0.953 99 L HN -0.027 nan 8.230 nan 0.000 0.452 100 K N 0.589 120.959 120.400 -0.050 0.000 3.162 100 K HA -0.167 4.153 4.320 -0.001 0.000 0.268 100 K C -0.644 175.909 176.600 -0.078 0.000 1.062 100 K CA 0.335 56.590 56.287 -0.053 0.000 0.769 100 K CB -1.690 30.789 32.500 -0.036 0.000 1.274 100 K HN 0.258 nan 8.250 nan 0.000 0.478 101 L N -0.555 120.603 121.223 -0.109 0.000 2.286 101 L HA 0.385 4.725 4.340 -0.001 0.000 0.265 101 L C 1.082 177.870 176.870 -0.136 0.000 1.012 101 L CA -0.759 53.985 54.840 -0.160 0.000 0.818 101 L CB 1.243 43.153 42.059 -0.248 0.000 1.337 101 L HN 0.145 nan 8.230 nan 0.000 0.438 102 D N -1.922 118.397 120.400 -0.135 0.000 2.441 102 D HA 0.088 4.728 4.640 -0.001 0.000 0.210 102 D C -0.454 175.864 176.300 0.029 0.000 1.102 102 D CA 0.186 54.159 54.000 -0.044 0.000 0.840 102 D CB 0.206 41.013 40.800 0.013 0.000 0.990 102 D HN 0.390 nan 8.370 nan 0.000 0.505 103 Y N -1.475 118.753 120.300 -0.120 0.000 2.597 103 Y HA 0.624 5.173 4.550 -0.001 0.000 0.340 103 Y C -1.678 174.118 175.900 -0.173 0.000 1.097 103 Y CA -1.655 56.353 58.100 -0.152 0.000 1.037 103 Y CB 0.995 39.370 38.460 -0.141 0.000 1.305 103 Y HN -0.237 nan 8.280 nan 0.000 0.463 104 L N 2.483 123.653 121.223 -0.087 0.000 2.334 104 L HA 0.395 4.734 4.340 -0.001 0.000 0.272 104 L C 0.348 177.183 176.870 -0.058 0.000 1.020 104 L CA -0.693 54.042 54.840 -0.175 0.000 0.812 104 L CB 1.520 43.464 42.059 -0.191 0.000 1.264 104 L HN 0.832 nan 8.230 nan 0.000 0.439 105 D N 1.006 121.245 120.400 -0.269 0.000 2.162 105 D HA 0.037 4.677 4.640 -0.001 0.000 0.203 105 D C -0.110 175.951 176.300 -0.398 0.000 0.967 105 D CA 1.356 55.076 54.000 -0.467 0.000 0.840 105 D CB 0.710 40.758 40.800 -1.253 0.000 0.972 105 D HN 0.063 nan 8.370 nan 0.000 0.482 106 L N 0.089 121.147 121.223 -0.275 0.000 2.505 106 L HA 0.303 4.642 4.340 -0.001 0.000 0.266 106 L C -2.025 174.904 176.870 0.098 0.000 0.954 106 L CA -0.862 53.966 54.840 -0.020 0.000 0.852 106 L CB 2.146 44.291 42.059 0.144 0.000 1.282 106 L HN -0.226 nan 8.230 nan 0.000 0.403 107 Y N 5.299 125.559 120.300 -0.068 0.000 2.331 107 Y HA 0.704 5.254 4.550 -0.001 0.000 0.334 107 Y C -1.297 174.576 175.900 -0.045 0.000 0.960 107 Y CA -1.095 56.963 58.100 -0.070 0.000 1.130 107 Y CB 1.342 39.741 38.460 -0.102 0.000 1.164 107 Y HN 0.545 nan 8.280 nan 0.000 0.458 108 L N 6.469 127.550 121.223 -0.236 0.000 2.331 108 L HA 0.525 4.864 4.340 -0.001 0.000 0.275 108 L C -0.281 176.388 176.870 -0.334 0.000 1.022 108 L CA -1.053 53.658 54.840 -0.216 0.000 0.812 108 L CB 1.865 43.839 42.059 -0.141 0.000 1.257 108 L HN 0.500 nan 8.230 nan 0.000 0.435 109 I N 1.646 122.109 120.570 -0.177 0.000 2.421 109 I HA -0.024 4.146 4.170 -0.001 0.000 0.291 109 I C 1.283 177.438 176.117 0.063 0.000 1.089 109 I CA 0.096 61.353 61.300 -0.072 0.000 1.354 109 I CB 0.474 38.498 38.000 0.040 0.000 1.413 109 I HN 0.707 nan 8.210 nan 0.000 0.513 110 H N 5.771 124.837 119.070 -0.008 0.000 2.319 110 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 110 H C -0.296 174.940 175.328 -0.153 0.000 1.092 110 H CA 1.471 57.516 56.048 -0.006 0.000 1.302 110 H CB 0.410 30.309 29.762 0.228 0.000 1.373 110 H HN 0.531 nan 8.280 nan 0.000 0.497 111 W N -1.598 119.767 121.300 0.110 0.000 3.107 111 W HA 0.257 4.917 4.660 -0.000 0.000 0.331 111 W C -1.812 174.659 176.519 -0.080 0.000 1.204 111 W CA -2.018 55.295 57.345 -0.053 0.000 1.184 111 W CB 1.365 30.618 29.460 -0.345 0.000 1.421 111 W HN -0.129 nan 8.180 nan 0.000 0.544 112 P HA -0.037 nan 4.420 nan 0.000 0.233 112 P C 0.521 177.692 177.300 -0.214 0.000 1.167 112 P CA 0.886 63.740 63.100 -0.410 0.000 0.770 112 P CB -0.002 31.056 31.700 -1.070 0.000 0.837 113 T N -1.718 112.616 114.554 -0.366 0.000 2.749 113 T HA 0.556 4.906 4.350 -0.001 0.000 0.295 113 T C 0.620 174.809 174.700 -0.851 0.000 0.936 113 T CA -0.694 60.968 62.100 -0.729 0.000 1.060 113 T CB 1.236 69.554 68.868 -0.917 0.000 0.904 113 T HN 0.006 nan 8.240 nan 0.000 0.500 114 G N 2.978 111.471 108.800 -0.512 0.000 2.332 114 G HA2 0.572 4.532 3.960 -0.001 0.000 0.310 114 G HA3 0.572 4.532 3.960 -0.001 0.000 0.310 114 G C -0.847 174.004 174.900 -0.082 0.000 1.123 114 G CA -0.659 44.047 45.100 -0.657 0.000 0.873 114 G HN 0.580 nan 8.290 nan 0.000 0.460 115 F N 0.156 119.872 119.950 -0.391 0.000 2.509 115 F HA 0.516 5.043 4.527 -0.000 0.000 0.334 115 F C 0.806 176.505 175.800 -0.168 0.000 1.060 115 F CA -2.063 55.798 58.000 -0.231 0.000 0.997 115 F CB 1.493 40.320 39.000 -0.288 0.000 1.271 115 F HN 0.351 nan 8.300 nan 0.000 0.488 116 K N 3.625 124.086 120.400 0.103 0.000 2.451 116 K HA 0.122 4.442 4.320 -0.001 0.000 0.280 116 K C -2.455 174.154 176.600 0.015 0.000 1.020 116 K CA -1.172 55.135 56.287 0.033 0.000 1.008 116 K CB 0.180 32.689 32.500 0.015 0.000 0.917 116 K HN 0.192 nan 8.250 nan 0.000 0.478 117 P HA 0.129 nan 4.420 nan 0.000 0.269 117 P C -0.159 177.137 177.300 -0.007 0.000 1.209 117 P CA 0.010 63.085 63.100 -0.041 0.000 0.776 117 P CB 1.037 32.729 31.700 -0.014 0.000 0.876 118 G N 1.416 110.210 108.800 -0.010 0.000 2.343 118 G HA2 0.029 3.989 3.960 -0.001 0.000 0.289 118 G HA3 0.029 3.989 3.960 -0.001 0.000 0.289 118 G C 0.069 175.007 174.900 0.064 0.000 1.295 118 G CA -0.592 44.528 45.100 0.034 0.000 0.869 118 G HN 0.287 nan 8.290 nan 0.000 0.522 119 K N 0.017 120.453 120.400 0.060 0.000 2.243 119 K HA 0.115 4.435 4.320 -0.001 0.000 0.201 119 K C 0.358 176.940 176.600 -0.030 0.000 1.051 119 K CA 0.531 56.847 56.287 0.048 0.000 0.970 119 K CB 0.133 32.643 32.500 0.018 0.000 0.755 119 K HN 0.389 nan 8.250 nan 0.000 0.465 120 E N 0.921 121.125 120.200 0.006 0.000 2.344 120 E HA -0.011 4.339 4.350 -0.001 0.000 0.270 120 E C 0.510 177.242 176.600 0.220 0.000 1.021 120 E CA 0.030 56.439 56.400 0.016 0.000 0.887 120 E CB 0.439 30.177 29.700 0.064 0.000 0.997 120 E HN 0.019 nan 8.360 nan 0.000 0.429 121 F N 0.904 120.974 119.950 0.200 0.000 2.186 121 F HA -0.028 4.499 4.527 -0.001 0.000 0.299 121 F C 1.110 177.127 175.800 0.362 0.000 1.090 121 F CA 0.624 58.795 58.000 0.286 0.000 1.307 121 F CB -0.201 38.811 39.000 0.021 0.000 1.019 121 F HN 0.313 nan 8.300 nan 0.000 0.489 122 F N 2.054 122.274 119.950 0.450 0.000 2.363 122 F HA 0.346 4.872 4.527 -0.001 0.000 0.366 122 F C -2.169 173.642 175.800 0.018 0.000 1.083 122 F CA -2.667 55.446 58.000 0.188 0.000 1.176 122 F CB 0.241 39.305 39.000 0.107 0.000 1.432 122 F HN -0.263 nan 8.300 nan 0.000 0.482 123 P HA 0.183 nan 4.420 nan 0.000 0.271 123 P C -0.731 176.556 177.300 -0.022 0.000 1.216 123 P CA 0.108 63.233 63.100 0.041 0.000 0.771 123 P CB 1.607 33.324 31.700 0.029 0.000 0.864 124 L N 2.488 123.706 121.223 -0.009 0.000 2.333 124 L HA 0.377 4.717 4.340 -0.001 0.000 0.269 124 L C 0.907 177.760 176.870 -0.029 0.000 1.010 124 L CA -0.952 53.870 54.840 -0.029 0.000 0.818 124 L CB 1.677 43.724 42.059 -0.019 0.000 1.306 124 L HN 0.380 nan 8.230 nan 0.000 0.430 125 D N -0.315 120.063 120.400 -0.038 0.000 2.475 125 D HA 0.037 4.677 4.640 -0.001 0.000 0.286 125 D C 0.683 176.968 176.300 -0.026 0.000 1.205 125 D CA -0.409 53.572 54.000 -0.031 0.000 1.092 125 D CB 0.272 41.051 40.800 -0.036 0.000 1.147 125 D HN 0.664 nan 8.370 nan 0.000 0.575 126 E N -0.940 119.246 120.200 -0.024 0.000 2.435 126 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 126 E C 1.133 177.720 176.600 -0.023 0.000 1.029 126 E CA 0.408 56.796 56.400 -0.020 0.000 0.865 126 E CB -0.015 29.675 29.700 -0.017 0.000 0.833 126 E HN 0.184 nan 8.360 nan 0.000 0.510 127 S N -0.194 115.489 115.700 -0.028 0.000 2.458 127 S HA 0.241 4.710 4.470 -0.001 0.000 0.223 127 S C 1.481 176.061 174.600 -0.034 0.000 1.019 127 S CA 0.403 58.585 58.200 -0.030 0.000 0.937 127 S CB 0.597 63.777 63.200 -0.033 0.000 0.788 127 S HN 0.639 nan 8.310 nan 0.000 0.511 128 G N 2.545 111.322 108.800 -0.038 0.000 2.154 128 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.186 128 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.186 128 G C -0.295 174.570 174.900 -0.058 0.000 1.000 128 G CA -0.226 44.848 45.100 -0.043 0.000 0.664 128 G HN 0.547 nan 8.290 nan 0.000 0.513 129 N N 0.081 118.742 118.700 -0.064 0.000 2.459 129 N HA 0.582 5.322 4.740 -0.001 0.000 0.288 129 N C 0.092 175.542 175.510 -0.101 0.000 1.186 129 N CA -0.598 52.402 53.050 -0.083 0.000 0.917 129 N CB 2.003 40.443 38.487 -0.079 0.000 1.219 129 N HN 0.091 nan 8.380 nan 0.000 0.525 130 V N 0.902 120.731 119.914 -0.141 0.000 2.585 130 V HA 0.025 4.145 4.120 -0.001 0.000 0.296 130 V C 0.478 176.455 176.094 -0.195 0.000 1.035 130 V CA -0.545 61.617 62.300 -0.229 0.000 1.084 130 V CB 0.812 32.392 31.823 -0.405 0.000 0.953 130 V HN 0.385 nan 8.190 nan 0.000 0.483 131 V N 8.703 128.512 119.914 -0.176 0.000 2.455 131 V HA 0.248 4.368 4.120 -0.001 0.000 0.273 131 V C -1.650 174.396 176.094 -0.080 0.000 1.045 131 V CA -1.230 61.006 62.300 -0.107 0.000 0.976 131 V CB 1.090 32.874 31.823 -0.064 0.000 0.993 131 V HN 0.793 nan 8.190 nan 0.000 0.475 132 P HA 0.242 nan 4.420 nan 0.000 0.279 132 P C -0.411 176.895 177.300 0.011 0.000 1.252 132 P CA -0.334 62.770 63.100 0.007 0.000 0.811 132 P CB 1.405 32.964 31.700 -0.234 0.000 1.035 133 S N 0.055 115.792 115.700 0.062 0.000 2.646 133 S HA 0.221 4.691 4.470 -0.001 0.000 0.276 133 S C 0.727 175.331 174.600 0.005 0.000 1.222 133 S CA -0.494 57.723 58.200 0.028 0.000 1.014 133 S CB 0.048 63.266 63.200 0.030 0.000 0.991 133 S HN 0.497 nan 8.310 nan 0.000 0.533 134 D N 1.028 121.430 120.400 0.003 0.000 2.328 134 D HA 0.052 4.692 4.640 -0.001 0.000 0.226 134 D C 0.885 177.200 176.300 0.025 0.000 1.066 134 D CA -0.045 53.953 54.000 -0.003 0.000 0.861 134 D CB -0.760 40.035 40.800 -0.008 0.000 0.912 134 D HN 0.484 nan 8.370 nan 0.000 0.521 135 T N -1.014 113.571 114.554 0.052 0.000 2.860 135 T HA 0.204 4.554 4.350 -0.001 0.000 0.299 135 T C 0.422 175.179 174.700 0.096 0.000 1.045 135 T CA -0.872 61.276 62.100 0.079 0.000 1.071 135 T CB 1.032 69.967 68.868 0.112 0.000 0.985 135 T HN 0.369 nan 8.240 nan 0.000 0.537 136 N N 1.220 119.976 118.700 0.093 0.000 2.545 136 N HA 0.318 5.058 4.740 -0.001 0.000 0.289 136 N C 0.791 176.366 175.510 0.108 0.000 1.279 136 N CA -1.050 52.053 53.050 0.089 0.000 0.824 136 N CB 1.647 40.168 38.487 0.058 0.000 1.395 136 N HN 0.504 nan 8.380 nan 0.000 0.526 137 I N 0.311 120.937 120.570 0.094 0.000 2.361 137 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 137 I C 2.141 178.363 176.117 0.175 0.000 1.133 137 I CA 1.044 62.424 61.300 0.133 0.000 1.413 137 I CB -0.141 37.922 38.000 0.104 0.000 1.073 137 I HN 0.442 nan 8.210 nan 0.000 0.424 138 L N -0.143 121.160 121.223 0.133 0.000 2.109 138 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 138 L C 1.967 178.940 176.870 0.171 0.000 1.086 138 L CA 1.029 55.963 54.840 0.158 0.000 0.760 138 L CB -0.611 41.506 42.059 0.096 0.000 0.910 138 L HN 0.242 nan 8.230 nan 0.000 0.437 139 D N -0.525 119.947 120.400 0.120 0.000 2.183 139 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 139 D C 2.139 178.491 176.300 0.088 0.000 0.969 139 D CA 1.368 55.425 54.000 0.094 0.000 0.842 139 D CB -0.020 40.824 40.800 0.073 0.000 0.957 139 D HN 0.254 nan 8.370 nan 0.000 0.484 140 T N 0.083 114.693 114.554 0.094 0.000 2.821 140 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 140 T C 1.669 176.409 174.700 0.067 0.000 1.046 140 T CA 0.478 62.598 62.100 0.034 0.000 1.139 140 T CB -0.175 68.641 68.868 -0.087 0.000 0.871 140 T HN 0.360 nan 8.240 nan 0.000 0.454 141 W N 1.874 123.162 121.300 -0.020 0.000 2.381 141 W HA -0.071 4.589 4.660 -0.001 0.000 0.301 141 W C 2.537 179.065 176.519 0.015 0.000 1.205 141 W CA 1.022 58.362 57.345 -0.008 0.000 1.285 141 W CB -0.311 29.154 29.460 0.008 0.000 1.133 141 W HN 0.292 nan 8.180 nan 0.000 0.521 142 A N 0.682 123.539 122.820 0.061 0.000 1.978 142 A HA -0.092 4.228 4.320 -0.001 0.000 0.220 142 A C 2.070 179.604 177.584 -0.083 0.000 1.170 142 A CA 2.303 54.330 52.037 -0.017 0.000 0.636 142 A CB -1.073 17.956 19.000 0.047 0.000 0.810 142 A HN 0.283 nan 8.150 nan 0.000 0.448 143 A N -1.004 121.772 122.820 -0.073 0.000 1.930 143 A HA 0.016 4.336 4.320 -0.001 0.000 0.215 143 A C 2.132 179.642 177.584 -0.124 0.000 1.176 143 A CA 1.519 53.516 52.037 -0.067 0.000 0.632 143 A CB -0.394 18.592 19.000 -0.024 0.000 0.819 143 A HN 0.418 nan 8.150 nan 0.000 0.445 144 M N -0.304 119.157 119.600 -0.231 0.000 2.175 144 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 144 M C 1.802 177.878 176.300 -0.373 0.000 1.063 144 M CA 1.264 56.371 55.300 -0.322 0.000 1.119 144 M CB -1.248 31.019 32.600 -0.555 0.000 1.377 144 M HN 0.520 nan 8.290 nan 0.000 0.415 145 E N 0.615 120.564 120.200 -0.418 0.000 2.153 145 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 145 E C 1.789 178.368 176.600 -0.035 0.000 0.988 145 E CA 1.412 57.703 56.400 -0.182 0.000 0.811 145 E CB -0.070 29.569 29.700 -0.102 0.000 0.746 145 E HN 0.679 nan 8.360 nan 0.000 0.466 146 E N 0.782 120.943 120.200 -0.065 0.000 2.358 146 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 146 E C 1.918 178.481 176.600 -0.062 0.000 1.010 146 E CA 0.325 56.706 56.400 -0.032 0.000 0.856 146 E CB -0.160 29.524 29.700 -0.027 0.000 0.795 146 E HN 0.244 nan 8.360 nan 0.000 0.504 147 L N 0.900 122.064 121.223 -0.098 0.000 2.141 147 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 147 L C 2.388 179.169 176.870 -0.147 0.000 1.094 147 L CA 0.491 55.262 54.840 -0.114 0.000 0.763 147 L CB -0.267 41.724 42.059 -0.113 0.000 0.908 147 L HN 0.087 nan 8.230 nan 0.000 0.437 148 V N -0.523 119.273 119.914 -0.197 0.000 2.358 148 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 148 V C 1.880 177.862 176.094 -0.187 0.000 1.047 148 V CA 1.706 63.829 62.300 -0.294 0.000 1.035 148 V CB -0.469 30.958 31.823 -0.658 0.000 0.658 148 V HN 0.397 nan 8.190 nan 0.000 0.452 149 D N -0.181 120.176 120.400 -0.072 0.000 2.312 149 D HA -0.094 4.546 4.640 -0.001 0.000 0.211 149 D C 1.996 178.274 176.300 -0.036 0.000 0.964 149 D CA 0.800 54.797 54.000 -0.006 0.000 0.877 149 D CB 0.038 40.871 40.800 0.055 0.000 0.924 149 D HN 0.570 nan 8.370 nan 0.000 0.515 150 E N -0.837 119.327 120.200 -0.060 0.000 2.460 150 E HA 0.214 4.564 4.350 -0.001 0.000 0.200 150 E C 1.118 177.674 176.600 -0.072 0.000 1.011 150 E CA 0.293 56.658 56.400 -0.058 0.000 0.912 150 E CB 0.816 30.483 29.700 -0.056 0.000 0.953 150 E HN 0.205 nan 8.360 nan 0.000 0.494 151 G N 1.162 109.905 108.800 -0.096 0.000 2.157 151 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.239 151 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.239 151 G C 0.846 175.691 174.900 -0.092 0.000 0.982 151 G CA 0.241 45.277 45.100 -0.107 0.000 0.650 151 G HN 0.215 nan 8.290 nan 0.000 0.527 152 L N -0.256 120.908 121.223 -0.099 0.000 2.179 152 L HA 0.293 4.633 4.340 -0.001 0.000 0.208 152 L C 1.460 178.269 176.870 -0.102 0.000 1.096 152 L CA 1.471 56.251 54.840 -0.101 0.000 0.779 152 L CB -0.141 41.829 42.059 -0.148 0.000 0.922 152 L HN 0.533 nan 8.230 nan 0.000 0.443 153 V N -4.820 115.017 119.914 -0.128 0.000 2.876 153 V HA 0.430 4.549 4.120 -0.001 0.000 0.312 153 V C 0.254 176.262 176.094 -0.142 0.000 1.085 153 V CA -0.902 61.329 62.300 -0.114 0.000 0.945 153 V CB 2.279 34.023 31.823 -0.132 0.000 1.017 153 V HN -0.131 nan 8.190 nan 0.000 0.428 154 K N 2.496 122.824 120.400 -0.119 0.000 2.098 154 K HA 0.620 4.939 4.320 -0.001 0.000 0.203 154 K C 0.710 177.217 176.600 -0.156 0.000 1.051 154 K CA 1.534 57.722 56.287 -0.164 0.000 0.957 154 K CB 0.098 32.509 32.500 -0.148 0.000 0.738 154 K HN 1.147 nan 8.250 nan 0.000 0.447 155 A N 0.540 123.300 122.820 -0.101 0.000 2.435 155 A HA 0.697 5.017 4.320 -0.001 0.000 0.304 155 A C -0.851 176.713 177.584 -0.033 0.000 1.064 155 A CA -0.897 51.105 52.037 -0.059 0.000 0.727 155 A CB 0.886 19.910 19.000 0.041 0.000 1.284 155 A HN 0.204 nan 8.150 nan 0.000 0.415 156 I N -0.762 119.793 120.570 -0.025 0.000 2.693 156 I HA 0.982 5.152 4.170 -0.001 0.000 0.303 156 I C 0.240 176.461 176.117 0.174 0.000 1.025 156 I CA -0.830 60.468 61.300 -0.003 0.000 1.086 156 I CB 2.228 40.073 38.000 -0.258 0.000 1.268 156 I HN 0.810 nan 8.210 nan 0.000 0.440 157 G N 3.766 112.673 108.800 0.178 0.000 2.706 157 G HA2 0.736 4.696 3.960 -0.001 0.000 0.307 157 G HA3 0.736 4.696 3.960 -0.001 0.000 0.307 157 G C -1.241 173.693 174.900 0.056 0.000 1.307 157 G CA -0.879 44.325 45.100 0.173 0.000 0.790 157 G HN 0.951 nan 8.290 nan 0.000 0.503 158 I N -2.783 117.690 120.570 -0.160 0.000 3.042 158 I HA 0.889 5.059 4.170 -0.001 0.000 0.310 158 I C -0.852 175.116 176.117 -0.248 0.000 1.117 158 I CA -1.097 59.938 61.300 -0.442 0.000 1.003 158 I CB 2.297 39.578 38.000 -1.199 0.000 1.228 158 I HN 0.588 nan 8.210 nan 0.000 0.443 159 S N 1.760 117.377 115.700 -0.139 0.000 2.548 159 S HA 0.444 4.914 4.470 -0.001 0.000 0.276 159 S C -0.489 174.156 174.600 0.074 0.000 1.129 159 S CA -0.490 57.697 58.200 -0.021 0.000 0.931 159 S CB 0.766 63.905 63.200 -0.101 0.000 1.068 159 S HN 0.954 nan 8.310 nan 0.000 0.480 160 N N 1.232 119.956 118.700 0.039 0.000 2.735 160 N HA -0.173 4.567 4.740 -0.001 0.000 0.248 160 N C -1.072 174.529 175.510 0.152 0.000 1.083 160 N CA 0.880 53.944 53.050 0.024 0.000 0.703 160 N CB -1.609 36.581 38.487 -0.494 0.000 1.005 160 N HN 0.508 nan 8.380 nan 0.000 0.550 161 F N 1.376 121.285 119.950 -0.068 0.000 2.404 161 F HA 0.236 4.763 4.527 -0.000 0.000 0.345 161 F C 1.469 177.250 175.800 -0.032 0.000 1.110 161 F CA -1.140 56.814 58.000 -0.077 0.000 1.130 161 F CB 0.660 39.610 39.000 -0.083 0.000 1.129 161 F HN 0.110 nan 8.300 nan 0.000 0.500 162 N N 2.691 121.411 118.700 0.033 0.000 2.379 162 N HA -0.020 4.720 4.740 -0.001 0.000 0.260 162 N C 1.163 176.654 175.510 -0.032 0.000 1.254 162 N CA -0.587 52.477 53.050 0.025 0.000 0.958 162 N CB 0.382 38.844 38.487 -0.042 0.000 1.208 162 N HN 0.786 nan 8.380 nan 0.000 0.532 163 H N -0.016 118.885 119.070 -0.281 0.000 2.456 163 H HA -0.029 4.526 4.556 -0.000 0.000 0.296 163 H C 1.549 176.611 175.328 -0.442 0.000 1.079 163 H CA 0.994 56.737 56.048 -0.507 0.000 1.322 163 H CB -0.115 29.052 29.762 -0.991 0.000 1.388 163 H HN 0.550 nan 8.280 nan 0.000 0.538 164 L N 0.401 121.082 121.223 -0.903 0.000 2.179 164 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 164 L C 2.794 179.475 176.870 -0.315 0.000 1.096 164 L CA 0.925 55.346 54.840 -0.698 0.000 0.779 164 L CB -0.181 41.527 42.059 -0.585 0.000 0.922 164 L HN 0.293 nan 8.230 nan 0.000 0.443 165 Q N -0.909 118.762 119.800 -0.214 0.000 2.172 165 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 165 Q C 2.263 178.306 176.000 0.072 0.000 0.964 165 Q CA 1.122 56.876 55.803 -0.083 0.000 0.855 165 Q CB 0.047 28.679 28.738 -0.177 0.000 0.918 165 Q HN 0.346 nan 8.270 nan 0.000 0.444 166 V N 1.180 121.139 119.914 0.076 0.000 2.307 166 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 166 V C 2.129 178.231 176.094 0.012 0.000 1.045 166 V CA 1.598 63.934 62.300 0.059 0.000 1.024 166 V CB -0.534 31.392 31.823 0.170 0.000 0.651 166 V HN 0.315 nan 8.190 nan 0.000 0.449 167 E N -0.134 120.068 120.200 0.004 0.000 2.070 167 E HA -0.273 4.076 4.350 -0.001 0.000 0.197 167 E C 2.255 178.829 176.600 -0.043 0.000 1.004 167 E CA 1.826 58.227 56.400 0.002 0.000 0.805 167 E CB -0.289 29.360 29.700 -0.086 0.000 0.744 167 E HN 0.542 nan 8.360 nan 0.000 0.451 168 M N 0.011 119.568 119.600 -0.071 0.000 2.082 168 M HA -0.225 4.254 4.480 -0.001 0.000 0.258 168 M C 2.415 178.670 176.300 -0.075 0.000 1.069 168 M CA 1.489 56.752 55.300 -0.062 0.000 1.102 168 M CB -0.405 32.164 32.600 -0.053 0.000 1.336 168 M HN 0.117 nan 8.290 nan 0.000 0.404 169 I N -0.063 120.427 120.570 -0.134 0.000 2.286 169 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 169 I C 2.177 178.172 176.117 -0.203 0.000 1.104 169 I CA 1.017 62.154 61.300 -0.271 0.000 1.397 169 I CB -0.314 37.321 38.000 -0.609 0.000 1.072 169 I HN 0.281 nan 8.210 nan 0.000 0.417 170 L N 0.568 121.707 121.223 -0.140 0.000 2.265 170 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 170 L C 1.505 178.353 176.870 -0.037 0.000 1.117 170 L CA 0.998 55.793 54.840 -0.076 0.000 0.782 170 L CB -0.511 41.530 42.059 -0.031 0.000 0.914 170 L HN 0.345 nan 8.230 nan 0.000 0.441 171 N N -0.100 118.580 118.700 -0.033 0.000 2.236 171 N HA 0.007 4.747 4.740 -0.001 0.000 0.196 171 N C 0.391 175.895 175.510 -0.010 0.000 1.114 171 N CA 0.128 53.169 53.050 -0.015 0.000 0.859 171 N CB 0.336 38.816 38.487 -0.011 0.000 0.982 171 N HN 0.266 nan 8.380 nan 0.000 0.493 172 K N 2.980 123.372 120.400 -0.013 0.000 2.416 172 K HA 0.090 4.410 4.320 -0.001 0.000 0.283 172 K C -2.293 174.319 176.600 0.019 0.000 1.037 172 K CA -1.076 55.216 56.287 0.010 0.000 0.995 172 K CB 0.595 33.111 32.500 0.027 0.000 0.938 172 K HN -0.091 nan 8.250 nan 0.000 0.475 173 P HA 0.049 nan 4.420 nan 0.000 0.266 173 P C 0.248 177.560 177.300 0.020 0.000 1.215 173 P CA 0.476 63.585 63.100 0.015 0.000 0.763 173 P CB 0.624 32.332 31.700 0.013 0.000 0.806 174 G N 2.271 111.077 108.800 0.010 0.000 2.141 174 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.242 174 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.242 174 G C -0.086 174.818 174.900 0.007 0.000 0.982 174 G CA -0.244 44.858 45.100 0.003 0.000 0.662 174 G HN 0.602 nan 8.290 nan 0.000 0.527 175 L N 0.659 121.898 121.223 0.026 0.000 2.700 175 L HA 0.361 4.700 4.340 -0.001 0.000 0.276 175 L C 1.479 178.337 176.870 -0.020 0.000 1.200 175 L CA 1.791 56.664 54.840 0.055 0.000 0.951 175 L CB 0.440 42.530 42.059 0.053 0.000 1.226 175 L HN 0.317 nan 8.230 nan 0.000 0.489 176 K N 3.868 124.223 120.400 -0.075 0.000 2.190 176 K HA 0.112 4.431 4.320 -0.001 0.000 0.202 176 K C -0.484 175.792 176.600 -0.539 0.000 1.045 176 K CA 0.369 56.435 56.287 -0.368 0.000 0.976 176 K CB 0.241 32.424 32.500 -0.527 0.000 0.849 176 K HN 0.605 nan 8.250 nan 0.000 0.468 177 Y N 1.559 121.954 120.300 0.158 0.000 2.331 177 Y HA 0.311 4.861 4.550 -0.001 0.000 0.334 177 Y C -0.520 175.583 175.900 0.337 0.000 0.960 177 Y CA -1.107 57.100 58.100 0.178 0.000 1.130 177 Y CB 1.696 40.211 38.460 0.090 0.000 1.164 177 Y HN -0.237 nan 8.280 nan 0.000 0.458 178 K N 4.577 125.179 120.400 0.337 0.000 2.382 178 K HA 0.153 4.473 4.320 -0.001 0.000 0.275 178 K C -2.481 174.313 176.600 0.324 0.000 1.009 178 K CA -1.577 54.847 56.287 0.229 0.000 0.970 178 K CB 0.289 32.852 32.500 0.105 0.000 0.934 178 K HN 0.303 nan 8.250 nan 0.000 0.479 179 P HA -0.133 nan 4.420 nan 0.000 0.260 179 P C -0.610 176.745 177.300 0.093 0.000 1.172 179 P CA 0.379 63.536 63.100 0.095 0.000 0.760 179 P CB 0.809 32.351 31.700 -0.263 0.000 0.773 180 A N 3.561 126.460 122.820 0.132 0.000 1.943 180 A HA 0.163 4.482 4.320 -0.001 0.000 0.213 180 A C 0.630 178.241 177.584 0.045 0.000 1.181 180 A CA 1.192 53.280 52.037 0.085 0.000 0.653 180 A CB 0.127 19.190 19.000 0.105 0.000 0.833 180 A HN 0.423 nan 8.150 nan 0.000 0.451 181 V N 0.308 120.246 119.914 0.040 0.000 2.808 181 V HA 0.280 4.400 4.120 -0.001 0.000 0.308 181 V C -1.000 175.083 176.094 -0.017 0.000 1.099 181 V CA -0.871 61.441 62.300 0.021 0.000 0.920 181 V CB 1.854 33.709 31.823 0.055 0.000 1.014 181 V HN 0.513 nan 8.190 nan 0.000 0.425 182 N N 3.205 121.895 118.700 -0.017 0.000 2.476 182 N HA 0.345 5.085 4.740 -0.001 0.000 0.257 182 N C -0.673 174.848 175.510 0.019 0.000 0.970 182 N CA -0.445 52.589 53.050 -0.026 0.000 0.938 182 N CB 1.367 39.851 38.487 -0.005 0.000 1.144 182 N HN 0.788 nan 8.380 nan 0.000 0.500 183 Q N 5.218 125.040 119.800 0.037 0.000 2.322 183 Q HA 0.372 4.711 4.340 -0.001 0.000 0.256 183 Q C -0.723 175.364 176.000 0.145 0.000 0.960 183 Q CA -0.446 55.422 55.803 0.108 0.000 0.934 183 Q CB 0.594 29.413 28.738 0.136 0.000 1.200 183 Q HN 0.657 nan 8.270 nan 0.000 0.435 184 I N -0.452 120.143 120.570 0.041 0.000 2.934 184 I HA 0.543 4.713 4.170 -0.001 0.000 0.306 184 I C -0.628 175.059 176.117 -0.716 0.000 1.110 184 I CA -1.240 59.956 61.300 -0.174 0.000 1.019 184 I CB 2.007 39.949 38.000 -0.096 0.000 1.227 184 I HN 0.468 nan 8.210 nan 0.000 0.434 185 E N 2.358 121.857 120.200 -1.168 0.000 2.344 185 E HA 0.327 4.677 4.350 -0.001 0.000 0.270 185 E C -1.604 174.681 176.600 -0.525 0.000 1.021 185 E CA -0.215 55.496 56.400 -1.148 0.000 0.887 185 E CB 1.127 30.382 29.700 -0.741 0.000 0.997 185 E HN 0.739 nan 8.360 nan 0.000 0.429 186 C N 6.905 125.979 119.300 -0.375 0.000 2.947 186 C HA 0.453 4.912 4.460 -0.001 0.000 0.401 186 C C -1.329 173.579 174.990 -0.137 0.000 1.019 186 C CA -0.366 58.476 59.018 -0.293 0.000 1.230 186 C CB 0.292 27.921 27.740 -0.185 0.000 1.644 186 C HN 0.973 nan 8.230 nan 0.000 0.523 187 H N 2.423 121.572 119.070 0.132 0.000 2.905 187 H HA 0.405 4.960 4.556 -0.001 0.000 0.280 187 H C -2.794 172.697 175.328 0.272 0.000 1.445 187 H CA -1.115 55.058 56.048 0.208 0.000 1.165 187 H CB 0.459 30.310 29.762 0.148 0.000 1.857 187 H HN 0.082 nan 8.280 nan 0.000 0.567 188 P HA -0.083 nan 4.420 nan 0.000 0.225 188 P C 0.613 178.165 177.300 0.419 0.000 1.148 188 P CA 1.284 64.533 63.100 0.249 0.000 0.779 188 P CB -0.069 31.606 31.700 -0.043 0.000 0.780 189 Y N -1.825 118.802 120.300 0.545 0.000 2.482 189 Y HA 0.317 4.867 4.550 -0.001 0.000 0.270 189 Y C 1.038 177.164 175.900 0.378 0.000 1.152 189 Y CA -0.432 57.947 58.100 0.465 0.000 1.292 189 Y CB -0.191 38.573 38.460 0.507 0.000 1.070 189 Y HN -0.131 nan 8.280 nan 0.000 0.528 190 L N 0.338 121.739 121.223 0.297 0.000 2.492 190 L HA 0.269 4.609 4.340 -0.001 0.000 0.259 190 L C 0.942 177.770 176.870 -0.069 0.000 1.229 190 L CA 0.063 54.918 54.840 0.026 0.000 0.903 190 L CB 0.303 42.268 42.059 -0.157 0.000 1.114 190 L HN 0.056 nan 8.230 nan 0.000 0.494 191 T N -1.902 112.684 114.554 0.053 0.000 3.023 191 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 191 T C 0.691 175.376 174.700 -0.025 0.000 1.093 191 T CA 0.700 62.833 62.100 0.055 0.000 1.129 191 T CB -0.175 68.767 68.868 0.125 0.000 0.899 191 T HN 0.577 nan 8.240 nan 0.000 0.491 192 Q N 0.466 120.249 119.800 -0.029 0.000 2.475 192 Q HA -0.214 4.125 4.340 -0.001 0.000 0.280 192 Q C 0.662 176.634 176.000 -0.047 0.000 1.234 192 Q CA 0.988 56.768 55.803 -0.039 0.000 0.873 192 Q CB -1.853 26.847 28.738 -0.064 0.000 1.256 192 Q HN 0.788 nan 8.270 nan 0.000 0.475 193 E N 0.534 120.701 120.200 -0.055 0.000 2.110 193 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 193 E C 1.584 178.116 176.600 -0.114 0.000 0.988 193 E CA 1.092 57.447 56.400 -0.075 0.000 0.804 193 E CB 0.034 29.695 29.700 -0.065 0.000 0.745 193 E HN 0.414 nan 8.360 nan 0.000 0.458 194 K N 0.420 120.707 120.400 -0.188 0.000 2.062 194 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 194 K C 2.165 178.650 176.600 -0.192 0.000 1.051 194 K CA 0.556 56.609 56.287 -0.389 0.000 0.941 194 K CB -0.079 31.900 32.500 -0.867 0.000 0.719 194 K HN 0.007 nan 8.250 nan 0.000 0.440 195 L N 1.458 122.698 121.223 0.028 0.000 2.109 195 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 195 L C 1.823 178.804 176.870 0.184 0.000 1.086 195 L CA 1.365 56.357 54.840 0.253 0.000 0.760 195 L CB -0.138 42.062 42.059 0.235 0.000 0.910 195 L HN 0.126 nan 8.230 nan 0.000 0.437 196 I N -1.110 119.496 120.570 0.061 0.000 2.202 196 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 196 I C 2.396 178.521 176.117 0.012 0.000 1.091 196 I CA 0.874 62.184 61.300 0.017 0.000 1.368 196 I CB -0.194 37.781 38.000 -0.042 0.000 1.058 196 I HN 0.279 nan 8.210 nan 0.000 0.410 197 Q N -0.148 119.650 119.800 -0.003 0.000 2.135 197 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 197 Q C 1.948 177.964 176.000 0.027 0.000 0.981 197 Q CA 1.806 57.601 55.803 -0.013 0.000 0.856 197 Q CB -0.484 28.227 28.738 -0.045 0.000 0.902 197 Q HN 0.609 nan 8.270 nan 0.000 0.425 198 Y N -1.177 119.126 120.300 0.006 0.000 2.184 198 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 198 Y C 2.112 178.047 175.900 0.058 0.000 1.129 198 Y CA 1.371 59.512 58.100 0.068 0.000 1.144 198 Y CB -0.421 38.153 38.460 0.191 0.000 0.995 198 Y HN 0.110 nan 8.280 nan 0.000 0.513 199 C N 0.799 120.110 119.300 0.017 0.000 2.425 199 C HA -0.182 4.278 4.460 -0.001 0.000 0.277 199 C C 2.594 177.504 174.990 -0.133 0.000 1.280 199 C CA 1.457 60.431 59.018 -0.072 0.000 1.744 199 C CB -1.081 26.694 27.740 0.057 0.000 1.989 199 C HN 0.632 nan 8.230 nan 0.000 0.491 200 Q N 0.810 120.557 119.800 -0.089 0.000 2.167 200 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 200 Q C 2.329 178.264 176.000 -0.108 0.000 0.970 200 Q CA 1.811 57.563 55.803 -0.084 0.000 0.855 200 Q CB -0.206 28.494 28.738 -0.063 0.000 0.911 200 Q HN 0.859 nan 8.270 nan 0.000 0.438 201 S N 0.164 115.776 115.700 -0.146 0.000 2.453 201 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 201 S C 1.441 175.941 174.600 -0.167 0.000 1.005 201 S CA 0.534 58.649 58.200 -0.141 0.000 0.949 201 S CB 0.162 63.280 63.200 -0.137 0.000 0.774 201 S HN 0.111 nan 8.310 nan 0.000 0.510 202 K N 0.814 121.075 120.400 -0.233 0.000 2.372 202 K HA 0.313 4.633 4.320 -0.001 0.000 0.200 202 K C 1.133 177.660 176.600 -0.122 0.000 1.022 202 K CA 0.494 56.661 56.287 -0.200 0.000 1.125 202 K CB 0.106 32.425 32.500 -0.302 0.000 0.855 202 K HN 0.539 nan 8.250 nan 0.000 0.524 203 G N 2.020 110.760 108.800 -0.100 0.000 2.147 203 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 203 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 203 G C 0.015 174.886 174.900 -0.049 0.000 1.005 203 G CA -0.125 44.938 45.100 -0.062 0.000 0.713 203 G HN 0.308 nan 8.290 nan 0.000 0.515 204 I N 0.995 121.526 120.570 -0.064 0.000 2.321 204 I HA 0.339 4.509 4.170 -0.001 0.000 0.291 204 I C 0.856 176.953 176.117 -0.034 0.000 0.998 204 I CA -1.072 60.202 61.300 -0.043 0.000 1.227 204 I CB 1.680 39.649 38.000 -0.050 0.000 1.368 204 I HN -0.114 nan 8.210 nan 0.000 0.466 205 V N 7.597 127.497 119.914 -0.023 0.000 2.637 205 V HA 0.080 4.200 4.120 -0.001 0.000 0.296 205 V C 0.329 176.415 176.094 -0.014 0.000 1.046 205 V CA -0.282 62.003 62.300 -0.025 0.000 1.066 205 V CB 1.362 33.168 31.823 -0.029 0.000 0.968 205 V HN 0.369 nan 8.190 nan 0.000 0.483 206 V N 4.508 124.411 119.914 -0.019 0.000 2.439 206 V HA 0.367 4.487 4.120 -0.001 0.000 0.282 206 V C 0.355 176.448 176.094 -0.001 0.000 1.039 206 V CA -0.306 61.988 62.300 -0.010 0.000 0.913 206 V CB 1.793 33.602 31.823 -0.023 0.000 0.983 206 V HN 0.963 nan 8.190 nan 0.000 0.460 207 T N 4.380 118.951 114.554 0.028 0.000 2.770 207 T HA 0.598 4.948 4.350 -0.001 0.000 0.283 207 T C 0.111 174.845 174.700 0.057 0.000 0.988 207 T CA -0.236 61.902 62.100 0.063 0.000 0.957 207 T CB 1.386 70.328 68.868 0.124 0.000 0.930 207 T HN 0.881 nan 8.240 nan 0.000 0.443 208 A N 3.996 126.839 122.820 0.038 0.000 2.302 208 A HA 0.618 4.938 4.320 -0.001 0.000 0.295 208 A C -0.417 177.244 177.584 0.128 0.000 1.235 208 A CA -0.584 51.460 52.037 0.011 0.000 0.876 208 A CB -0.304 18.684 19.000 -0.020 0.000 1.133 208 A HN 0.826 nan 8.150 nan 0.000 0.533 209 Y N 0.559 120.915 120.300 0.093 0.000 2.496 209 Y HA 0.610 5.159 4.550 -0.001 0.000 0.331 209 Y C 0.489 176.506 175.900 0.196 0.000 1.140 209 Y CA -1.429 56.756 58.100 0.141 0.000 1.166 209 Y CB 0.770 39.316 38.460 0.145 0.000 1.249 209 Y HN 0.763 nan 8.280 nan 0.000 0.479 210 S N 1.662 117.701 115.700 0.564 0.000 3.706 210 S HA -0.124 4.346 4.470 -0.001 0.000 0.363 210 S C -1.736 173.082 174.600 0.363 0.000 0.999 210 S CA 0.604 59.081 58.200 0.461 0.000 1.143 210 S CB -1.228 62.326 63.200 0.590 0.000 0.902 210 S HN 0.863 nan 8.310 nan 0.000 0.476 211 P HA -0.022 nan 4.420 nan 0.000 0.223 211 P C 0.931 178.342 177.300 0.184 0.000 1.151 211 P CA 0.867 64.107 63.100 0.234 0.000 0.787 211 P CB -0.033 31.768 31.700 0.169 0.000 0.788 212 L N -2.048 119.252 121.223 0.129 0.000 2.667 212 L HA 0.420 4.760 4.340 -0.001 0.000 0.232 212 L C 1.477 178.352 176.870 0.008 0.000 1.138 212 L CA 0.457 55.329 54.840 0.053 0.000 0.921 212 L CB -0.735 41.351 42.059 0.044 0.000 1.180 212 L HN 0.045 nan 8.230 nan 0.000 0.487 213 G N -0.276 108.534 108.800 0.016 0.000 2.157 213 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.248 213 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.248 213 G C 0.498 175.478 174.900 0.132 0.000 0.979 213 G CA 0.255 45.356 45.100 0.002 0.000 0.650 213 G HN 0.310 nan 8.290 nan 0.000 0.529 214 S N -0.246 115.514 115.700 0.100 0.000 3.572 214 S HA -0.134 4.336 4.470 -0.001 0.000 0.394 214 S C -0.055 174.525 174.600 -0.033 0.000 0.923 214 S CA 1.089 59.312 58.200 0.038 0.000 1.291 214 S CB -0.329 62.936 63.200 0.108 0.000 0.914 214 S HN 0.676 nan 8.310 nan 0.000 0.545 215 P HA -0.038 nan 4.420 nan 0.000 0.228 215 P C 0.680 177.908 177.300 -0.120 0.000 1.151 215 P CA 1.274 64.346 63.100 -0.046 0.000 0.770 215 P CB -0.106 31.573 31.700 -0.035 0.000 0.786 216 D N -0.638 119.640 120.400 -0.203 0.000 2.402 216 D HA -0.021 4.618 4.640 -0.001 0.000 0.216 216 D C 0.600 176.636 176.300 -0.440 0.000 1.128 216 D CA -0.377 53.458 54.000 -0.275 0.000 0.833 216 D CB -0.482 40.157 40.800 -0.269 0.000 0.971 216 D HN 0.210 nan 8.370 nan 0.000 0.503 217 R N 1.291 121.470 120.500 -0.535 0.000 2.538 217 R HA 0.110 4.450 4.340 -0.001 0.000 0.282 217 R C -1.636 174.264 176.300 -0.668 0.000 1.009 217 R CA -0.730 54.856 56.100 -0.856 0.000 1.063 217 R CB -0.161 29.471 30.300 -1.115 0.000 0.945 217 R HN -0.141 nan 8.270 nan 0.000 0.414 218 P HA -0.109 nan 4.420 nan 0.000 0.230 218 P C 0.023 177.353 177.300 0.050 0.000 1.158 218 P CA 0.896 63.912 63.100 -0.140 0.000 0.769 218 P CB -0.091 31.626 31.700 0.028 0.000 0.807 219 W N -0.844 120.504 121.300 0.080 0.000 3.151 219 W HA 0.699 5.359 4.660 -0.000 0.000 0.424 219 W C -0.104 176.472 176.519 0.097 0.000 1.012 219 W CA -1.099 56.296 57.345 0.084 0.000 2.018 219 W CB -0.943 28.575 29.460 0.097 0.000 1.087 219 W HN -0.139 nan 8.180 nan 0.000 0.740 220 A N 2.037 124.886 122.820 0.048 0.000 2.407 220 A HA 0.530 4.849 4.320 -0.001 0.000 0.248 220 A C 0.068 177.727 177.584 0.125 0.000 1.082 220 A CA -0.301 51.783 52.037 0.079 0.000 0.785 220 A CB 0.437 19.428 19.000 -0.016 0.000 1.020 220 A HN 0.381 nan 8.150 nan 0.000 0.489 221 K N 2.327 122.819 120.400 0.153 0.000 2.318 221 K HA 0.410 4.730 4.320 -0.001 0.000 0.249 221 K C -1.890 174.759 176.600 0.081 0.000 0.942 221 K CA -1.887 54.471 56.287 0.119 0.000 0.808 221 K CB 1.969 34.556 32.500 0.145 0.000 1.189 221 K HN 0.409 nan 8.250 nan 0.000 0.428 222 P HA -0.240 nan 4.420 nan 0.000 0.218 222 P C 0.474 177.784 177.300 0.017 0.000 1.146 222 P CA 1.473 64.590 63.100 0.027 0.000 0.813 222 P CB 0.327 32.039 31.700 0.020 0.000 0.778 223 E N -0.861 119.355 120.200 0.027 0.000 2.463 223 E HA 0.050 4.399 4.350 -0.001 0.000 0.193 223 E C -0.167 176.428 176.600 -0.008 0.000 1.041 223 E CA -0.096 56.307 56.400 0.005 0.000 0.879 223 E CB -0.342 29.366 29.700 0.012 0.000 0.997 223 E HN 0.152 nan 8.360 nan 0.000 0.478 224 D N 3.775 124.189 120.400 0.024 0.000 2.362 224 D HA 0.199 4.839 4.640 -0.001 0.000 0.242 224 D C -1.869 174.333 176.300 -0.163 0.000 1.132 224 D CA -1.294 52.703 54.000 -0.005 0.000 0.907 224 D CB 0.891 41.808 40.800 0.195 0.000 1.195 224 D HN 0.110 nan 8.370 nan 0.000 0.429 225 P HA 0.072 nan 4.420 nan 0.000 0.272 225 P C -0.742 176.414 177.300 -0.239 0.000 1.223 225 P CA -0.365 62.482 63.100 -0.421 0.000 0.784 225 P CB 0.771 32.003 31.700 -0.780 0.000 0.923 226 S N 1.428 117.086 115.700 -0.071 0.000 2.596 226 S HA 0.291 4.760 4.470 -0.001 0.000 0.318 226 S C 1.176 175.770 174.600 -0.011 0.000 1.097 226 S CA -0.737 57.447 58.200 -0.027 0.000 1.080 226 S CB 0.097 63.277 63.200 -0.033 0.000 0.991 226 S HN 0.337 nan 8.310 nan 0.000 0.471 227 L N 4.652 125.816 121.223 -0.098 0.000 2.017 227 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 227 L C 2.067 178.856 176.870 -0.135 0.000 1.073 227 L CA 1.365 56.053 54.840 -0.253 0.000 0.745 227 L CB -0.303 41.560 42.059 -0.328 0.000 0.894 227 L HN 0.686 nan 8.230 nan 0.000 0.432 228 L N -0.661 120.513 121.223 -0.081 0.000 2.191 228 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 228 L C 1.912 178.755 176.870 -0.046 0.000 1.103 228 L CA 0.914 55.723 54.840 -0.052 0.000 0.769 228 L CB -0.266 41.773 42.059 -0.034 0.000 0.908 228 L HN 0.327 nan 8.230 nan 0.000 0.438 229 E N -1.237 118.935 120.200 -0.046 0.000 2.526 229 E HA 0.039 4.388 4.350 -0.001 0.000 0.208 229 E C -0.027 176.545 176.600 -0.046 0.000 0.997 229 E CA -0.079 56.297 56.400 -0.040 0.000 0.961 229 E CB 0.166 29.845 29.700 -0.035 0.000 1.030 229 E HN 0.239 nan 8.360 nan 0.000 0.483 230 D N 3.077 123.444 120.400 -0.055 0.000 2.412 230 D HA -0.021 4.618 4.640 -0.001 0.000 0.257 230 D C -1.321 174.934 176.300 -0.074 0.000 1.217 230 D CA -1.544 52.416 54.000 -0.067 0.000 0.897 230 D CB 1.485 42.234 40.800 -0.084 0.000 1.132 230 D HN -0.075 nan 8.370 nan 0.000 0.493 231 P HA -0.128 nan 4.420 nan 0.000 0.218 231 P C 1.126 178.395 177.300 -0.051 0.000 1.149 231 P CA 0.923 63.990 63.100 -0.055 0.000 0.817 231 P CB 0.350 32.019 31.700 -0.052 0.000 0.785 232 R N -0.383 120.063 120.500 -0.091 0.000 2.096 232 R HA 0.004 4.344 4.340 -0.001 0.000 0.235 232 R C 2.492 178.804 176.300 0.019 0.000 1.127 232 R CA 1.149 57.214 56.100 -0.059 0.000 0.968 232 R CB -0.683 29.481 30.300 -0.226 0.000 0.861 232 R HN 0.275 nan 8.270 nan 0.000 0.440 233 I N 0.501 121.057 120.570 -0.022 0.000 2.584 233 I HA -0.129 4.041 4.170 -0.001 0.000 0.255 233 I C 1.910 178.032 176.117 0.009 0.000 1.145 233 I CA 0.803 62.114 61.300 0.018 0.000 1.462 233 I CB -0.138 37.843 38.000 -0.033 0.000 1.102 233 I HN 0.050 nan 8.210 nan 0.000 0.433 234 K N 1.373 121.766 120.400 -0.012 0.000 2.103 234 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 234 K C 2.253 178.858 176.600 0.008 0.000 1.048 234 K CA 1.638 57.921 56.287 -0.008 0.000 0.930 234 K CB -0.196 32.293 32.500 -0.019 0.000 0.716 234 K HN 0.328 nan 8.250 nan 0.000 0.444 235 A N 1.165 123.994 122.820 0.016 0.000 1.897 235 A HA -0.081 4.239 4.320 -0.001 0.000 0.215 235 A C 2.068 179.677 177.584 0.042 0.000 1.181 235 A CA 0.977 53.027 52.037 0.022 0.000 0.620 235 A CB -0.418 18.596 19.000 0.023 0.000 0.821 235 A HN 0.147 nan 8.150 nan 0.000 0.443 236 I N -0.042 120.572 120.570 0.073 0.000 2.179 236 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 236 I C 2.989 179.212 176.117 0.176 0.000 1.088 236 I CA 1.095 62.472 61.300 0.128 0.000 1.357 236 I CB -0.370 37.708 38.000 0.130 0.000 1.051 236 I HN 0.356 nan 8.210 nan 0.000 0.409 237 A N 0.842 123.722 122.820 0.101 0.000 1.883 237 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 237 A C 2.557 180.169 177.584 0.047 0.000 1.186 237 A CA 2.064 54.142 52.037 0.069 0.000 0.624 237 A CB -0.982 18.027 19.000 0.015 0.000 0.822 237 A HN 0.441 nan 8.150 nan 0.000 0.444 238 A N -0.614 122.219 122.820 0.022 0.000 1.940 238 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 238 A C 2.138 179.713 177.584 -0.015 0.000 1.176 238 A CA 1.928 53.963 52.037 -0.003 0.000 0.631 238 A CB -0.445 18.550 19.000 -0.008 0.000 0.814 238 A HN 0.486 nan 8.150 nan 0.000 0.446 239 K N -1.120 119.269 120.400 -0.019 0.000 2.209 239 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 239 K C 0.868 177.359 176.600 -0.181 0.000 1.048 239 K CA 1.215 57.436 56.287 -0.111 0.000 0.940 239 K CB -0.191 32.215 32.500 -0.156 0.000 0.729 239 K HN 0.688 nan 8.250 nan 0.000 0.451 240 H N 0.132 119.180 119.070 -0.036 0.000 2.594 240 H HA 0.129 4.685 4.556 -0.001 0.000 0.279 240 H C -0.138 175.097 175.328 -0.155 0.000 1.042 240 H CA -0.071 55.936 56.048 -0.068 0.000 1.177 240 H CB 0.481 30.212 29.762 -0.053 0.000 1.524 240 H HN 0.221 nan 8.280 nan 0.000 0.537 241 N N 1.690 120.374 118.700 -0.027 0.000 2.721 241 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 241 N C -0.174 175.255 175.510 -0.134 0.000 1.072 241 N CA 0.896 53.906 53.050 -0.067 0.000 0.710 241 N CB -0.446 38.008 38.487 -0.056 0.000 0.993 241 N HN 0.398 nan 8.380 nan 0.000 0.547 242 K N -0.044 120.253 120.400 -0.172 0.000 2.316 242 K HA 0.493 4.812 4.320 -0.001 0.000 0.234 242 K C 0.937 177.462 176.600 -0.124 0.000 1.054 242 K CA -0.361 55.778 56.287 -0.246 0.000 0.879 242 K CB 0.908 33.093 32.500 -0.526 0.000 1.252 242 K HN 0.194 nan 8.250 nan 0.000 0.471 243 T N -2.361 112.133 114.554 -0.100 0.000 2.874 243 T HA 0.150 4.499 4.350 -0.001 0.000 0.281 243 T C 1.222 175.905 174.700 -0.028 0.000 0.994 243 T CA -0.329 61.742 62.100 -0.047 0.000 1.015 243 T CB 0.739 69.591 68.868 -0.027 0.000 1.028 243 T HN 0.412 nan 8.240 nan 0.000 0.523 244 T N 1.174 115.719 114.554 -0.015 0.000 2.788 244 T HA -0.023 4.327 4.350 -0.001 0.000 0.268 244 T C 2.355 177.058 174.700 0.005 0.000 1.044 244 T CA 1.311 63.407 62.100 -0.007 0.000 1.139 244 T CB -0.770 68.088 68.868 -0.018 0.000 0.867 244 T HN 0.795 nan 8.240 nan 0.000 0.454 245 A N 1.338 124.163 122.820 0.008 0.000 1.902 245 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 245 A C 2.275 179.886 177.584 0.044 0.000 1.181 245 A CA 1.447 53.499 52.037 0.025 0.000 0.623 245 A CB -0.617 18.398 19.000 0.026 0.000 0.818 245 A HN 0.513 nan 8.150 nan 0.000 0.443 246 Q N -0.629 119.194 119.800 0.038 0.000 2.167 246 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 246 Q C 2.070 178.172 176.000 0.170 0.000 0.970 246 Q CA 1.477 57.324 55.803 0.074 0.000 0.855 246 Q CB -0.245 28.495 28.738 0.003 0.000 0.911 246 Q HN 0.497 nan 8.270 nan 0.000 0.438 247 V N 0.783 120.774 119.914 0.129 0.000 2.427 247 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 247 V C 2.006 178.164 176.094 0.107 0.000 1.051 247 V CA 1.396 63.787 62.300 0.152 0.000 1.048 247 V CB -0.321 31.551 31.823 0.082 0.000 0.666 247 V HN 0.367 nan 8.190 nan 0.000 0.456 248 L N -0.913 120.356 121.223 0.078 0.000 2.291 248 L HA -0.056 4.284 4.340 -0.001 0.000 0.214 248 L C 2.145 179.097 176.870 0.136 0.000 1.120 248 L CA 1.225 56.126 54.840 0.101 0.000 0.799 248 L CB -0.310 41.785 42.059 0.060 0.000 0.925 248 L HN 0.295 nan 8.230 nan 0.000 0.446 249 I N -0.857 119.764 120.570 0.086 0.000 2.703 249 I HA -0.140 4.030 4.170 -0.001 0.000 0.259 249 I C 2.628 178.733 176.117 -0.020 0.000 1.151 249 I CA 0.408 61.731 61.300 0.038 0.000 1.470 249 I CB -0.042 37.962 38.000 0.006 0.000 1.112 249 I HN 0.103 nan 8.210 nan 0.000 0.437 250 R N 1.129 121.616 120.500 -0.023 0.000 2.115 250 R HA -0.151 4.188 4.340 -0.001 0.000 0.226 250 R C 2.138 178.402 176.300 -0.061 0.000 1.100 250 R CA 1.364 57.373 56.100 -0.152 0.000 0.980 250 R CB -0.805 29.315 30.300 -0.300 0.000 0.875 250 R HN 0.346 nan 8.270 nan 0.000 0.445 251 F N 2.037 121.919 119.950 -0.113 0.000 2.069 251 F HA -0.109 4.418 4.527 -0.001 0.000 0.298 251 F C -0.793 174.959 175.800 -0.081 0.000 1.113 251 F CA 1.172 59.120 58.000 -0.086 0.000 1.214 251 F CB -0.476 38.502 39.000 -0.037 0.000 0.978 251 F HN 0.109 nan 8.300 nan 0.000 0.474 252 P HA -0.155 nan 4.420 nan 0.000 0.221 252 P C 1.684 178.849 177.300 -0.225 0.000 1.150 252 P CA 1.674 64.576 63.100 -0.330 0.000 0.800 252 P CB -0.289 31.309 31.700 -0.169 0.000 0.787 253 M N -0.595 118.904 119.600 -0.169 0.000 2.159 253 M HA -0.144 4.335 4.480 -0.001 0.000 0.263 253 M C 2.139 178.347 176.300 -0.153 0.000 1.063 253 M CA 1.773 56.982 55.300 -0.153 0.000 1.110 253 M CB -0.725 31.763 32.600 -0.186 0.000 1.374 253 M HN -0.030 nan 8.290 nan 0.000 0.411 254 Q N -0.271 119.427 119.800 -0.170 0.000 2.482 254 Q HA -0.005 4.335 4.340 -0.001 0.000 0.209 254 Q C 1.022 176.933 176.000 -0.149 0.000 0.961 254 Q CA 0.416 56.133 55.803 -0.145 0.000 0.945 254 Q CB 0.205 28.867 28.738 -0.127 0.000 1.012 254 Q HN 0.469 nan 8.270 nan 0.000 0.515 255 R N 0.456 120.836 120.500 -0.200 0.000 2.427 255 R HA 0.120 4.460 4.340 -0.001 0.000 0.262 255 R C -0.240 175.972 176.300 -0.145 0.000 0.943 255 R CA -0.140 55.842 56.100 -0.196 0.000 1.081 255 R CB 0.358 30.477 30.300 -0.301 0.000 1.166 255 R HN 0.148 nan 8.270 nan 0.000 0.534 256 N N 1.004 119.630 118.700 -0.122 0.000 2.754 256 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 256 N C -0.838 174.619 175.510 -0.088 0.000 1.093 256 N CA 0.994 53.989 53.050 -0.092 0.000 0.699 256 N CB -1.350 37.091 38.487 -0.077 0.000 1.016 256 N HN 0.288 nan 8.380 nan 0.000 0.552 257 L N -0.352 120.809 121.223 -0.102 0.000 2.334 257 L HA 0.579 4.919 4.340 -0.001 0.000 0.272 257 L C 0.841 177.681 176.870 -0.051 0.000 1.020 257 L CA -1.152 53.640 54.840 -0.080 0.000 0.812 257 L CB 1.603 43.599 42.059 -0.106 0.000 1.264 257 L HN -0.254 nan 8.230 nan 0.000 0.439 258 V N 2.360 122.265 119.914 -0.016 0.000 2.583 258 V HA 0.277 4.396 4.120 -0.001 0.000 0.287 258 V C 0.016 176.138 176.094 0.046 0.000 1.051 258 V CA -0.323 61.994 62.300 0.029 0.000 1.010 258 V CB 1.909 33.772 31.823 0.067 0.000 0.988 258 V HN 0.477 nan 8.190 nan 0.000 0.478 259 V N 6.939 126.883 119.914 0.051 0.000 2.656 259 V HA 0.639 4.759 4.120 -0.001 0.000 0.307 259 V C -0.378 175.756 176.094 0.067 0.000 1.051 259 V CA -0.577 61.757 62.300 0.055 0.000 0.893 259 V CB 1.885 33.720 31.823 0.020 0.000 0.999 259 V HN 0.792 nan 8.190 nan 0.000 0.426 260 I N 4.927 125.554 120.570 0.094 0.000 2.862 260 I HA 0.554 4.724 4.170 -0.001 0.000 0.285 260 I C -2.653 173.541 176.117 0.128 0.000 1.339 260 I CA -1.778 59.570 61.300 0.080 0.000 1.002 260 I CB 1.376 39.407 38.000 0.052 0.000 1.618 260 I HN 0.375 nan 8.210 nan 0.000 0.593 261 P HA 0.076 nan 4.420 nan 0.000 0.271 261 P C -0.732 176.632 177.300 0.106 0.000 1.218 261 P CA -0.022 63.156 63.100 0.130 0.000 0.780 261 P CB 1.362 33.140 31.700 0.129 0.000 0.901 262 K N 1.640 122.083 120.400 0.071 0.000 2.138 262 K HA 0.526 4.846 4.320 -0.001 0.000 0.263 262 K C -1.007 175.590 176.600 -0.006 0.000 0.965 262 K CA -0.448 55.851 56.287 0.021 0.000 0.868 262 K CB 1.037 33.533 32.500 -0.006 0.000 1.083 262 K HN 0.489 nan 8.250 nan 0.000 0.443 263 S N 1.899 117.579 115.700 -0.034 0.000 2.542 263 S HA 0.275 4.745 4.470 -0.001 0.000 0.276 263 S C -0.350 174.212 174.600 -0.063 0.000 1.148 263 S CA -0.463 57.711 58.200 -0.042 0.000 0.886 263 S CB 1.025 64.218 63.200 -0.013 0.000 1.109 263 S HN 0.431 nan 8.310 nan 0.000 0.458 264 V N 0.841 120.719 119.914 -0.059 0.000 3.427 264 V HA 0.460 4.579 4.120 -0.001 0.000 0.305 264 V C 0.244 176.311 176.094 -0.045 0.000 1.412 264 V CA 0.046 62.312 62.300 -0.057 0.000 1.086 264 V CB 0.153 31.942 31.823 -0.056 0.000 0.964 264 V HN 0.697 nan 8.190 nan 0.000 0.439 265 T N 3.062 117.594 114.554 -0.037 0.000 2.770 265 T HA 0.416 4.765 4.350 -0.001 0.000 0.297 265 T C -1.912 172.779 174.700 -0.015 0.000 0.997 265 T CA -0.913 61.172 62.100 -0.024 0.000 0.949 265 T CB 1.711 70.567 68.868 -0.019 0.000 0.941 265 T HN 0.134 nan 8.240 nan 0.000 0.457 266 P HA -0.171 nan 4.420 nan 0.000 0.216 266 P C 1.704 179.012 177.300 0.014 0.000 1.150 266 P CA 0.880 63.975 63.100 -0.009 0.000 0.837 266 P CB 0.251 31.945 31.700 -0.010 0.000 0.786 267 E N 0.051 120.260 120.200 0.016 0.000 2.152 267 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 267 E C 1.893 178.520 176.600 0.045 0.000 0.983 267 E CA 0.950 57.368 56.400 0.029 0.000 0.818 267 E CB -0.611 29.100 29.700 0.018 0.000 0.758 267 E HN 0.270 nan 8.360 nan 0.000 0.467 268 R N 0.423 120.946 120.500 0.038 0.000 2.093 268 R HA 0.135 4.475 4.340 -0.001 0.000 0.224 268 R C 2.598 178.955 176.300 0.094 0.000 1.101 268 R CA 0.883 57.014 56.100 0.053 0.000 0.979 268 R CB -0.262 30.056 30.300 0.029 0.000 0.877 268 R HN 0.157 nan 8.270 nan 0.000 0.441 269 I N 0.791 121.406 120.570 0.075 0.000 2.264 269 I HA -0.309 3.860 4.170 -0.001 0.000 0.248 269 I C 2.533 178.807 176.117 0.262 0.000 1.111 269 I CA 1.410 62.777 61.300 0.112 0.000 1.382 269 I CB -0.311 37.672 38.000 -0.028 0.000 1.060 269 I HN 0.210 nan 8.210 nan 0.000 0.418 270 A N 0.077 123.003 122.820 0.176 0.000 1.873 270 A HA -0.246 4.074 4.320 -0.001 0.000 0.215 270 A C 2.327 180.048 177.584 0.229 0.000 1.186 270 A CA 1.721 53.876 52.037 0.196 0.000 0.616 270 A CB -0.647 18.421 19.000 0.112 0.000 0.823 270 A HN 0.473 nan 8.150 nan 0.000 0.442 271 E N 0.082 120.377 120.200 0.160 0.000 2.085 271 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 271 E C 1.389 178.078 176.600 0.148 0.000 0.994 271 E CA 1.518 57.994 56.400 0.127 0.000 0.801 271 E CB -0.175 29.572 29.700 0.079 0.000 0.743 271 E HN 0.538 nan 8.360 nan 0.000 0.453 272 N N -0.265 118.551 118.700 0.192 0.000 2.453 272 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 272 N C 1.193 176.804 175.510 0.168 0.000 1.041 272 N CA 0.580 53.740 53.050 0.184 0.000 0.900 272 N CB -0.271 38.364 38.487 0.247 0.000 0.961 272 N HN 0.236 nan 8.380 nan 0.000 0.443 273 F N 1.277 121.269 119.950 0.071 0.000 2.416 273 F HA 0.155 4.682 4.527 -0.001 0.000 0.296 273 F C 0.775 176.614 175.800 0.066 0.000 1.099 273 F CA 0.454 58.447 58.000 -0.010 0.000 1.427 273 F CB 0.248 39.264 39.000 0.027 0.000 1.079 273 F HN -0.219 nan 8.300 nan 0.000 0.536 274 K N 1.309 121.792 120.400 0.139 0.000 2.737 274 K HA 0.132 4.452 4.320 -0.001 0.000 0.251 274 K C 0.493 177.106 176.600 0.021 0.000 1.280 274 K CA 0.188 56.532 56.287 0.094 0.000 1.219 274 K CB -0.047 32.529 32.500 0.126 0.000 1.587 274 K HN 0.245 nan 8.250 nan 0.000 0.279 275 V N -3.071 116.734 119.914 -0.182 0.000 3.398 275 V HA 0.159 4.279 4.120 -0.001 0.000 0.298 275 V C 0.819 176.678 176.094 -0.392 0.000 1.496 275 V CA -0.092 62.100 62.300 -0.179 0.000 1.044 275 V CB -0.546 31.044 31.823 -0.389 0.000 0.880 275 V HN 0.271 nan 8.190 nan 0.000 0.443 276 F N 2.657 122.547 119.950 -0.099 0.000 2.776 276 F HA 0.246 4.773 4.527 -0.001 0.000 0.300 276 F C 1.575 177.347 175.800 -0.047 0.000 1.116 276 F CA 0.606 58.523 58.000 -0.137 0.000 1.375 276 F CB 0.195 39.073 39.000 -0.203 0.000 1.109 276 F HN 0.385 nan 8.300 nan 0.000 0.585 277 D N -0.266 120.256 120.400 0.204 0.000 2.424 277 D HA 0.106 4.746 4.640 -0.001 0.000 0.220 277 D C -0.061 176.406 176.300 0.278 0.000 1.150 277 D CA -0.042 54.079 54.000 0.201 0.000 0.831 277 D CB -0.630 40.275 40.800 0.174 0.000 0.981 277 D HN 0.216 nan 8.370 nan 0.000 0.500 278 F N -1.560 118.377 119.950 -0.022 0.000 2.686 278 F HA 0.701 5.228 4.527 -0.001 0.000 0.311 278 F C -1.434 174.328 175.800 -0.062 0.000 1.128 278 F CA -1.285 56.700 58.000 -0.025 0.000 0.946 278 F CB 1.211 40.193 39.000 -0.030 0.000 1.336 278 F HN -0.264 nan 8.300 nan 0.000 0.457 279 E N 1.849 121.957 120.200 -0.155 0.000 2.266 279 E HA 0.574 4.923 4.350 -0.001 0.000 0.268 279 E C -1.472 175.006 176.600 -0.204 0.000 0.879 279 E CA -1.022 55.216 56.400 -0.269 0.000 0.762 279 E CB 2.771 32.423 29.700 -0.081 0.000 1.199 279 E HN 0.658 nan 8.360 nan 0.000 0.422 280 L N 2.196 123.261 121.223 -0.263 0.000 2.350 280 L HA 0.253 4.593 4.340 -0.001 0.000 0.275 280 L C 0.706 177.589 176.870 0.021 0.000 1.099 280 L CA -0.421 54.357 54.840 -0.103 0.000 0.808 280 L CB 1.108 43.114 42.059 -0.089 0.000 1.149 280 L HN 0.565 nan 8.230 nan 0.000 0.442 281 S N 0.347 116.116 115.700 0.115 0.000 2.608 281 S HA 0.056 4.526 4.470 -0.001 0.000 0.261 281 S C 1.208 175.834 174.600 0.044 0.000 1.314 281 S CA -0.191 58.056 58.200 0.077 0.000 0.992 281 S CB 1.193 64.447 63.200 0.090 0.000 0.935 281 S HN 0.723 nan 8.310 nan 0.000 0.564 282 S N -0.234 115.481 115.700 0.026 0.000 2.447 282 S HA -0.197 4.273 4.470 -0.001 0.000 0.233 282 S C 1.802 176.412 174.600 0.016 0.000 1.006 282 S CA 1.011 59.221 58.200 0.016 0.000 0.957 282 S CB -0.688 62.516 63.200 0.006 0.000 0.773 282 S HN 0.836 nan 8.310 nan 0.000 0.507 283 Q N 1.314 121.126 119.800 0.020 0.000 2.049 283 Q HA -0.154 4.185 4.340 -0.001 0.000 0.198 283 Q C 1.312 177.314 176.000 0.004 0.000 0.971 283 Q CA 1.608 57.417 55.803 0.010 0.000 0.833 283 Q CB -0.206 28.541 28.738 0.015 0.000 0.896 283 Q HN 0.442 nan 8.270 nan 0.000 0.434 284 D N 0.159 120.580 120.400 0.034 0.000 2.104 284 D HA -0.195 4.445 4.640 -0.001 0.000 0.194 284 D C 1.952 178.241 176.300 -0.019 0.000 0.994 284 D CA 1.308 55.327 54.000 0.031 0.000 0.830 284 D CB -0.109 40.755 40.800 0.107 0.000 0.959 284 D HN 0.326 nan 8.370 nan 0.000 0.452 285 M N 0.387 120.005 119.600 0.031 0.000 2.080 285 M HA -0.109 4.371 4.480 -0.001 0.000 0.260 285 M C 2.265 178.597 176.300 0.053 0.000 1.068 285 M CA 1.264 56.624 55.300 0.100 0.000 1.109 285 M CB -1.384 31.282 32.600 0.111 0.000 1.342 285 M HN -0.035 nan 8.290 nan 0.000 0.405 286 T N 0.391 114.945 114.554 -0.000 0.000 2.867 286 T HA -0.093 4.256 4.350 -0.001 0.000 0.268 286 T C 1.813 176.441 174.700 -0.120 0.000 1.057 286 T CA 1.767 63.847 62.100 -0.032 0.000 1.136 286 T CB -0.289 68.564 68.868 -0.025 0.000 0.874 286 T HN 0.418 nan 8.240 nan 0.000 0.466 287 T N 2.329 116.779 114.554 -0.173 0.000 2.777 287 T HA 0.067 4.416 4.350 -0.001 0.000 0.266 287 T C 1.953 176.200 174.700 -0.755 0.000 1.040 287 T CA 0.836 62.730 62.100 -0.344 0.000 1.141 287 T CB -0.378 68.357 68.868 -0.222 0.000 0.868 287 T HN 0.256 nan 8.240 nan 0.000 0.444 288 L N 0.320 121.191 121.223 -0.586 0.000 2.093 288 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 288 L C 2.376 178.970 176.870 -0.460 0.000 1.085 288 L CA 0.872 55.273 54.840 -0.731 0.000 0.755 288 L CB -0.520 40.979 42.059 -0.933 0.000 0.904 288 L HN 0.233 nan 8.230 nan 0.000 0.435 289 L N -0.487 120.643 121.223 -0.155 0.000 2.131 289 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 289 L C 2.719 179.576 176.870 -0.022 0.000 1.092 289 L CA 1.388 56.262 54.840 0.056 0.000 0.759 289 L CB -0.503 41.614 42.059 0.098 0.000 0.903 289 L HN 0.380 nan 8.230 nan 0.000 0.435 290 S N -1.441 114.160 115.700 -0.165 0.000 2.555 290 S HA -0.137 4.333 4.470 -0.001 0.000 0.230 290 S C 1.530 176.180 174.600 0.084 0.000 0.978 290 S CA 0.419 58.574 58.200 -0.074 0.000 0.934 290 S CB -0.430 62.701 63.200 -0.114 0.000 0.766 290 S HN 0.368 nan 8.310 nan 0.000 0.533 291 Y N 2.015 122.367 120.300 0.086 0.000 2.529 291 Y HA 0.376 4.925 4.550 -0.001 0.000 0.290 291 Y C 0.937 176.969 175.900 0.220 0.000 1.177 291 Y CA -1.687 56.499 58.100 0.144 0.000 1.305 291 Y CB -1.497 37.060 38.460 0.161 0.000 1.047 291 Y HN 0.327 nan 8.280 nan 0.000 0.522 292 N N 1.491 120.374 118.700 0.304 0.000 2.359 292 N HA -0.070 4.670 4.740 -0.001 0.000 0.261 292 N C 0.878 176.514 175.510 0.210 0.000 1.267 292 N CA 0.558 53.767 53.050 0.264 0.000 0.864 292 N CB 0.462 39.051 38.487 0.170 0.000 1.063 292 N HN 0.204 nan 8.380 nan 0.000 0.474 293 R N 1.908 122.541 120.500 0.222 0.000 2.446 293 R HA 0.210 4.550 4.340 -0.001 0.000 0.254 293 R C -0.397 176.010 176.300 0.178 0.000 0.918 293 R CA -0.341 55.839 56.100 0.133 0.000 1.069 293 R CB 0.117 30.420 30.300 0.005 0.000 1.194 293 R HN 0.633 nan 8.270 nan 0.000 0.534 294 N N 0.261 119.089 118.700 0.214 0.000 2.756 294 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 294 N C -1.317 174.348 175.510 0.258 0.000 1.062 294 N CA 0.963 54.124 53.050 0.185 0.000 0.696 294 N CB -1.302 37.261 38.487 0.128 0.000 0.946 294 N HN 0.324 nan 8.380 nan 0.000 0.548 295 W N 1.679 123.067 121.300 0.148 0.000 2.376 295 W HA 0.406 5.066 4.660 -0.000 0.000 0.312 295 W C 0.082 176.745 176.519 0.240 0.000 1.060 295 W CA -0.681 56.771 57.345 0.178 0.000 1.221 295 W CB 0.672 30.242 29.460 0.184 0.000 1.281 295 W HN -0.026 nan 8.180 nan 0.000 0.456 296 R N 4.605 124.906 120.500 -0.331 0.000 2.474 296 R HA 0.346 4.686 4.340 -0.001 0.000 0.295 296 R C 0.520 176.427 176.300 -0.655 0.000 0.980 296 R CA -0.673 55.204 56.100 -0.373 0.000 0.934 296 R CB 1.953 32.105 30.300 -0.245 0.000 1.101 296 R HN 0.501 nan 8.270 nan 0.000 0.469 297 V N 0.890 120.600 119.914 -0.340 0.000 2.379 297 V HA -0.097 4.022 4.120 -0.001 0.000 0.243 297 V C 0.589 176.939 176.094 0.427 0.000 1.035 297 V CA 1.162 63.453 62.300 -0.015 0.000 1.035 297 V CB 0.309 32.248 31.823 0.194 0.000 0.673 297 V HN 0.764 nan 8.190 nan 0.000 0.457 298 C N 1.018 120.563 119.300 0.408 0.000 2.250 298 C HA 0.719 5.178 4.460 -0.001 0.000 0.319 298 C C 1.198 176.455 174.990 0.445 0.000 1.124 298 C CA -0.259 59.094 59.018 0.558 0.000 1.527 298 C CB -0.131 28.064 27.740 0.759 0.000 2.001 298 C HN 0.516 nan 8.230 nan 0.000 0.435 299 A N 2.510 125.492 122.820 0.271 0.000 2.431 299 A HA 0.393 4.713 4.320 -0.001 0.000 0.239 299 A C 0.831 178.654 177.584 0.398 0.000 1.230 299 A CA -0.107 52.140 52.037 0.349 0.000 0.928 299 A CB -0.133 18.968 19.000 0.168 0.000 1.006 299 A HN 0.927 nan 8.150 nan 0.000 0.520 300 L N -0.302 120.985 121.223 0.107 0.000 3.895 300 L HA -0.205 4.135 4.340 -0.001 0.000 0.511 300 L C 0.791 177.670 176.870 0.015 0.000 1.222 300 L CA 0.324 55.100 54.840 -0.106 0.000 0.739 300 L CB -1.362 40.424 42.059 -0.455 0.000 1.425 300 L HN 0.515 nan 8.230 nan 0.000 0.817 301 L N -0.202 120.967 121.223 -0.089 0.000 2.376 301 L HA -0.112 4.228 4.340 -0.001 0.000 0.219 301 L C 2.178 178.959 176.870 -0.149 0.000 1.133 301 L CA 1.247 56.027 54.840 -0.100 0.000 0.816 301 L CB -0.321 41.660 42.059 -0.129 0.000 0.933 301 L HN 0.877 nan 8.230 nan 0.000 0.449 302 S N -1.909 113.696 115.700 -0.158 0.000 2.515 302 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 302 S C 1.372 175.899 174.600 -0.121 0.000 0.987 302 S CA 0.270 58.379 58.200 -0.151 0.000 0.936 302 S CB -0.469 62.617 63.200 -0.190 0.000 0.766 302 S HN 0.450 nan 8.310 nan 0.000 0.528 303 C N 1.380 120.619 119.300 -0.103 0.000 2.881 303 C HA 0.421 4.881 4.460 -0.001 0.000 0.290 303 C C 2.243 177.098 174.990 -0.226 0.000 1.362 303 C CA -0.123 58.861 59.018 -0.057 0.000 1.757 303 C CB -1.559 26.221 27.740 0.067 0.000 2.265 303 C HN 0.669 nan 8.230 nan 0.000 0.600 304 T N 0.558 114.839 114.554 -0.455 0.000 2.897 304 T HA -0.123 4.227 4.350 -0.001 0.000 0.271 304 T C 1.705 176.212 174.700 -0.322 0.000 1.084 304 T CA 2.003 63.633 62.100 -0.782 0.000 1.123 304 T CB -0.048 68.546 68.868 -0.457 0.000 0.865 304 T HN 0.558 nan 8.240 nan 0.000 0.496 305 S N -0.243 115.378 115.700 -0.132 0.000 2.556 305 S HA 0.132 4.602 4.470 -0.001 0.000 0.216 305 S C 0.395 175.018 174.600 0.038 0.000 0.970 305 S CA -0.519 57.667 58.200 -0.024 0.000 0.912 305 S CB -0.089 63.083 63.200 -0.048 0.000 0.790 305 S HN 0.587 nan 8.310 nan 0.000 0.504 306 H N 3.367 122.417 119.070 -0.033 0.000 2.848 306 H HA 0.052 4.608 4.556 -0.000 0.000 0.341 306 H C 1.311 176.666 175.328 0.045 0.000 1.060 306 H CA 0.692 56.747 56.048 0.011 0.000 1.444 306 H CB 0.757 30.544 29.762 0.041 0.000 1.446 306 H HN 0.269 nan 8.280 nan 0.000 0.583 307 K N 2.929 123.351 120.400 0.038 0.000 2.281 307 K HA -0.124 4.196 4.320 -0.001 0.000 0.203 307 K C -0.055 176.668 176.600 0.205 0.000 1.046 307 K CA 1.765 58.107 56.287 0.091 0.000 0.938 307 K CB 0.357 32.834 32.500 -0.038 0.000 0.737 307 K HN 0.429 nan 8.250 nan 0.000 0.458 308 D N -0.021 120.635 120.400 0.427 0.000 2.462 308 D HA 0.007 4.647 4.640 -0.001 0.000 0.221 308 D C -0.791 175.466 176.300 -0.073 0.000 1.173 308 D CA -0.423 53.633 54.000 0.094 0.000 0.831 308 D CB -0.036 40.768 40.800 0.006 0.000 1.001 308 D HN 0.162 nan 8.370 nan 0.000 0.499 309 Y N 3.568 123.797 120.300 -0.118 0.000 2.632 309 Y HA 0.040 4.590 4.550 -0.000 0.000 0.329 309 Y C -1.301 174.366 175.900 -0.389 0.000 1.174 309 Y CA -0.969 56.956 58.100 -0.293 0.000 1.469 309 Y CB 1.030 39.329 38.460 -0.268 0.000 1.242 309 Y HN -0.069 nan 8.280 nan 0.000 0.540 310 P HA -0.031 nan 4.420 nan 0.000 0.239 310 P C 0.083 176.954 177.300 -0.716 0.000 1.188 310 P CA 0.872 63.441 63.100 -0.885 0.000 0.794 310 P CB 0.269 31.402 31.700 -0.945 0.000 0.937 311 F N -1.190 118.314 119.950 -0.745 0.000 2.668 311 F HA 0.267 4.794 4.527 -0.000 0.000 0.297 311 F C 1.830 177.621 175.800 -0.014 0.000 1.124 311 F CA -0.624 57.183 58.000 -0.321 0.000 1.353 311 F CB -1.263 37.568 39.000 -0.282 0.000 0.992 311 F HN 0.052 nan 8.300 nan 0.000 0.524 312 H N -1.327 117.888 119.070 0.240 0.000 2.465 312 H HA 0.071 4.627 4.556 -0.001 0.000 0.289 312 H C 0.932 176.345 175.328 0.140 0.000 1.022 312 H CA 0.215 56.397 56.048 0.224 0.000 1.340 312 H CB 0.446 30.323 29.762 0.192 0.000 1.437 312 H HN -0.009 nan 8.280 nan 0.000 0.539 313 E N 1.129 121.452 120.200 0.205 0.000 2.392 313 E HA -0.066 4.283 4.350 -0.001 0.000 0.259 313 E C 0.914 177.610 176.600 0.159 0.000 1.108 313 E CA 0.089 56.563 56.400 0.122 0.000 0.916 313 E CB 1.107 30.817 29.700 0.016 0.000 0.989 313 E HN 0.453 nan 8.360 nan 0.000 0.432 314 E N 1.296 121.598 120.200 0.169 0.000 2.051 314 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 314 E C 0.384 177.190 176.600 0.343 0.000 0.991 314 E CA 1.288 57.838 56.400 0.251 0.000 0.799 314 E CB 0.164 30.049 29.700 0.309 0.000 0.748 314 E HN 0.411 nan 8.360 nan 0.000 0.449 315 F N 0.000 119.991 119.950 0.069 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 58.035 58.000 0.058 0.000 1.383 315 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574