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 1fnt_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QGHIGAYLIV DATA SEQUENCE AGVDPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLRNY LTPNVREEKQ DATA SEQUENCE KSYKFPRGTT AVLKESIVNI CD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.016 0.000 1.109 1 T CA 0.000 62.114 62.100 0.022 0.000 1.349 1 T CB 0.000 68.880 68.868 0.021 0.000 0.612 2 T N 4.545 119.115 114.554 0.026 0.000 3.566 2 T HA 0.601 4.950 4.350 -0.000 0.000 0.330 2 T C -0.368 174.356 174.700 0.041 0.000 0.877 2 T CA -0.722 61.395 62.100 0.029 0.000 1.030 2 T CB 0.452 69.338 68.868 0.031 0.000 1.033 2 T HN 1.091 nan 8.240 nan 0.000 0.463 3 I N 0.906 121.502 120.570 0.043 0.000 2.994 3 I HA 0.981 5.151 4.170 -0.000 0.000 0.306 3 I C -1.030 175.122 176.117 0.058 0.000 1.195 3 I CA -1.410 59.922 61.300 0.055 0.000 1.001 3 I CB 2.315 40.354 38.000 0.065 0.000 1.244 3 I HN 0.424 nan 8.210 nan 0.000 0.437 4 V N 0.323 120.276 119.914 0.065 0.000 3.202 4 V HA 1.065 5.184 4.120 -0.000 0.000 0.306 4 V C -0.506 175.635 176.094 0.079 0.000 1.283 4 V CA -0.162 62.182 62.300 0.074 0.000 1.065 4 V CB 1.360 33.231 31.823 0.081 0.000 1.079 4 V HN 1.324 nan 8.190 nan 0.000 0.448 5 G N -0.131 108.724 108.800 0.092 0.000 2.759 5 G HA2 0.760 4.719 3.960 -0.000 0.000 0.297 5 G HA3 0.760 4.719 3.960 -0.000 0.000 0.297 5 G C -1.294 173.687 174.900 0.135 0.000 1.434 5 G CA -0.049 45.109 45.100 0.096 0.000 0.980 5 G HN 1.989 nan 8.290 nan 0.000 0.531 6 V N -0.784 119.231 119.914 0.168 0.000 2.655 6 V HA 0.724 4.844 4.120 -0.000 0.000 0.301 6 V C -0.498 175.773 176.094 0.295 0.000 1.082 6 V CA -1.487 60.968 62.300 0.258 0.000 0.899 6 V CB 1.217 33.216 31.823 0.294 0.000 1.014 6 V HN 1.026 nan 8.190 nan 0.000 0.429 7 K N 4.225 124.803 120.400 0.296 0.000 2.143 7 K HA 0.795 5.115 4.320 -0.000 0.000 0.272 7 K C -0.512 176.281 176.600 0.323 0.000 1.001 7 K CA -0.523 55.900 56.287 0.227 0.000 0.915 7 K CB 1.469 34.018 32.500 0.082 0.000 1.047 7 K HN 0.694 nan 8.250 nan 0.000 0.458 8 F N -0.080 119.933 119.950 0.105 0.000 2.561 8 F HA 0.341 4.868 4.527 -0.000 0.000 0.384 8 F C 1.492 177.308 175.800 0.026 0.000 1.131 8 F CA -1.289 56.744 58.000 0.055 0.000 1.133 8 F CB -0.164 38.847 39.000 0.018 0.000 1.506 8 F HN 0.650 nan 8.300 nan 0.000 0.499 9 N N -0.289 118.522 118.700 0.186 0.000 2.289 9 N HA -0.211 4.529 4.740 -0.000 0.000 0.184 9 N C 0.053 175.508 175.510 -0.092 0.000 1.016 9 N CA 1.706 54.778 53.050 0.037 0.000 0.872 9 N CB -0.392 38.146 38.487 0.086 0.000 0.973 9 N HN 0.673 nan 8.380 nan 0.000 0.433 10 N N -0.347 118.192 118.700 -0.268 0.000 2.588 10 N HA 0.312 5.051 4.740 -0.000 0.000 0.298 10 N C -0.476 174.621 175.510 -0.689 0.000 1.718 10 N CA 0.106 52.975 53.050 -0.302 0.000 0.888 10 N CB 1.087 39.574 38.487 -0.000 0.000 1.389 10 N HN 0.466 nan 8.380 nan 0.000 0.491 11 G N -1.018 107.115 108.800 -1.112 0.000 2.441 11 G HA2 0.326 4.286 3.960 -0.000 0.000 0.222 11 G HA3 0.326 4.286 3.960 -0.000 0.000 0.222 11 G C -2.009 172.450 174.900 -0.735 0.000 1.254 11 G CA 0.076 44.636 45.100 -0.900 0.000 0.959 11 G HN 0.461 nan 8.290 nan 0.000 0.474 12 V N -1.193 118.566 119.914 -0.259 0.000 3.108 12 V HA 0.689 4.809 4.120 -0.000 0.000 0.287 12 V C -1.559 174.653 176.094 0.196 0.000 1.436 12 V CA -0.050 62.284 62.300 0.056 0.000 1.001 12 V CB 1.690 33.513 31.823 -0.001 0.000 1.141 12 V HN 1.929 nan 8.190 nan 0.000 0.443 13 V N 7.237 127.276 119.914 0.207 0.000 2.638 13 V HA 0.735 4.855 4.120 -0.000 0.000 0.306 13 V C -0.791 175.345 176.094 0.071 0.000 1.052 13 V CA -0.402 61.965 62.300 0.112 0.000 0.885 13 V CB 1.774 33.645 31.823 0.080 0.000 0.999 13 V HN 0.836 nan 8.190 nan 0.000 0.424 14 I N 4.629 125.218 120.570 0.033 0.000 2.569 14 I HA 1.001 5.171 4.170 -0.000 0.000 0.296 14 I C -0.241 175.889 176.117 0.022 0.000 1.028 14 I CA -0.841 60.486 61.300 0.045 0.000 1.082 14 I CB 1.892 39.934 38.000 0.070 0.000 1.264 14 I HN 0.741 nan 8.210 nan 0.000 0.429 15 A N 3.797 126.638 122.820 0.035 0.000 2.539 15 A HA 1.009 5.329 4.320 -0.000 0.000 0.296 15 A C -1.104 176.510 177.584 0.050 0.000 1.073 15 A CA -0.508 51.547 52.037 0.030 0.000 0.700 15 A CB 2.002 21.007 19.000 0.008 0.000 1.296 15 A HN 1.289 nan 8.150 nan 0.000 0.405 16 A N 1.264 124.116 122.820 0.054 0.000 2.574 16 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 16 A C -0.474 177.142 177.584 0.054 0.000 1.062 16 A CA -0.253 51.817 52.037 0.054 0.000 0.686 16 A CB 0.774 19.805 19.000 0.051 0.000 1.285 16 A HN 1.047 nan 8.150 nan 0.000 0.403 17 D N 0.518 120.946 120.400 0.048 0.000 2.228 17 D HA 0.157 4.797 4.640 -0.000 0.000 0.259 17 D C 0.778 177.100 176.300 0.036 0.000 1.249 17 D CA 0.936 54.960 54.000 0.040 0.000 0.997 17 D CB 0.121 40.938 40.800 0.027 0.000 1.151 17 D HN 0.779 nan 8.370 nan 0.000 0.536 18 T N -4.870 109.699 114.554 0.024 0.000 3.209 18 T HA 0.151 4.501 4.350 -0.000 0.000 0.295 18 T C 0.561 175.270 174.700 0.016 0.000 0.977 18 T CA -0.683 61.432 62.100 0.025 0.000 0.922 18 T CB 0.197 69.081 68.868 0.027 0.000 1.152 18 T HN 0.466 nan 8.240 nan 0.000 0.527 19 R N 1.180 121.685 120.500 0.008 0.000 2.346 19 R HA 0.650 4.990 4.340 -0.000 0.000 0.311 19 R C -1.169 175.138 176.300 0.011 0.000 0.983 19 R CA -0.310 55.791 56.100 0.001 0.000 0.880 19 R CB 1.325 31.615 30.300 -0.016 0.000 1.100 19 R HN 0.149 nan 8.270 nan 0.000 0.453 20 S N 2.659 118.367 115.700 0.013 0.000 2.498 20 S HA 0.253 4.723 4.470 -0.000 0.000 0.317 20 S C 0.200 174.808 174.600 0.013 0.000 1.090 20 S CA -0.580 57.632 58.200 0.020 0.000 1.089 20 S CB 1.149 64.366 63.200 0.028 0.000 0.997 20 S HN 0.763 nan 8.310 nan 0.000 0.470 21 T N 2.102 116.663 114.554 0.012 0.000 3.225 21 T HA 0.551 4.901 4.350 -0.000 0.000 0.347 21 T C -0.112 174.595 174.700 0.011 0.000 1.254 21 T CA 0.012 62.117 62.100 0.007 0.000 0.950 21 T CB 0.299 69.169 68.868 0.005 0.000 1.873 21 T HN 0.591 nan 8.240 nan 0.000 0.563 22 Q N -0.552 119.253 119.800 0.009 0.000 4.134 22 Q HA 0.395 4.735 4.340 -0.000 0.000 0.123 22 Q C -0.052 175.953 176.000 0.008 0.000 0.849 22 Q CA 1.311 57.121 55.803 0.011 0.000 0.968 22 Q CB -0.348 28.396 28.738 0.010 0.000 1.499 22 Q HN 1.675 nan 8.270 nan 0.000 0.531 23 G N 2.554 111.359 108.800 0.008 0.000 2.531 23 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.274 23 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.274 23 G C -1.624 173.278 174.900 0.003 0.000 1.159 23 G CA 0.059 45.163 45.100 0.006 0.000 0.969 23 G HN 0.549 nan 8.290 nan 0.000 0.554 24 P HA 0.296 nan 4.420 nan 0.000 0.249 24 P C 0.409 177.707 177.300 -0.004 0.000 1.229 24 P CA 0.394 63.493 63.100 -0.002 0.000 0.788 24 P CB 0.225 31.924 31.700 -0.002 0.000 1.072 25 I N 0.585 121.154 120.570 -0.002 0.000 2.428 25 I HA 0.153 4.323 4.170 -0.000 0.000 0.296 25 I C 0.460 176.575 176.117 -0.003 0.000 0.985 25 I CA -1.219 60.079 61.300 -0.003 0.000 1.260 25 I CB 1.950 39.949 38.000 -0.001 0.000 1.389 25 I HN -0.331 nan 8.210 nan 0.000 0.484 26 V N 6.023 125.933 119.914 -0.006 0.000 2.372 26 V HA 0.248 4.368 4.120 -0.000 0.000 0.261 26 V C 1.193 177.286 176.094 -0.001 0.000 1.055 26 V CA -0.149 62.148 62.300 -0.006 0.000 0.930 26 V CB 0.548 32.364 31.823 -0.013 0.000 1.031 26 V HN 1.001 nan 8.190 nan 0.000 0.479 27 A N 3.709 126.532 122.820 0.004 0.000 1.874 27 A HA 0.028 4.348 4.320 -0.000 0.000 0.214 27 A C 0.969 178.558 177.584 0.010 0.000 1.189 27 A CA 0.965 53.007 52.037 0.008 0.000 0.615 27 A CB 0.004 19.011 19.000 0.013 0.000 0.830 27 A HN 0.680 nan 8.150 nan 0.000 0.443 28 D N -1.574 118.833 120.400 0.012 0.000 2.593 28 D HA 0.392 5.032 4.640 -0.000 0.000 0.251 28 D C 0.237 176.543 176.300 0.009 0.000 1.140 28 D CA -0.369 53.640 54.000 0.014 0.000 0.855 28 D CB 1.497 42.310 40.800 0.023 0.000 1.267 28 D HN 0.084 nan 8.370 nan 0.000 0.532 29 K N 1.598 122.002 120.400 0.006 0.000 2.365 29 K HA 0.124 4.444 4.320 -0.000 0.000 0.197 29 K C 0.095 176.699 176.600 0.005 0.000 1.042 29 K CA 0.432 56.718 56.287 -0.001 0.000 0.987 29 K CB 0.269 32.766 32.500 -0.005 0.000 0.779 29 K HN 0.324 nan 8.250 nan 0.000 0.484 30 N N 0.380 119.089 118.700 0.015 0.000 2.648 30 N HA 0.115 4.855 4.740 -0.000 0.000 0.261 30 N C -1.819 173.713 175.510 0.036 0.000 1.138 30 N CA -0.379 52.685 53.050 0.024 0.000 0.804 30 N CB 1.430 39.931 38.487 0.024 0.000 1.237 30 N HN 0.028 nan 8.380 nan 0.000 0.532 31 C N 2.266 121.589 119.300 0.039 0.000 2.614 31 C HA 0.839 5.299 4.460 -0.000 0.000 0.320 31 C C -0.218 174.803 174.990 0.052 0.000 1.200 31 C CA -0.200 58.846 59.018 0.047 0.000 1.700 31 C CB 0.645 28.410 27.740 0.043 0.000 2.275 31 C HN 0.679 nan 8.230 nan 0.000 0.492 32 A N 4.369 127.220 122.820 0.052 0.000 2.540 32 A HA 0.431 4.751 4.320 -0.000 0.000 0.340 32 A C 0.682 178.202 177.584 -0.106 0.000 1.424 32 A CA -0.435 51.626 52.037 0.039 0.000 0.940 32 A CB -0.053 19.013 19.000 0.111 0.000 1.149 32 A HN 0.967 nan 8.150 nan 0.000 0.505 33 K N 0.930 121.277 120.400 -0.089 0.000 2.555 33 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 33 K C -0.429 175.934 176.600 -0.395 0.000 1.032 33 K CA 0.417 56.603 56.287 -0.170 0.000 1.004 33 K CB -0.180 32.317 32.500 -0.006 0.000 0.804 33 K HN 0.453 nan 8.250 nan 0.000 0.496 34 L N 2.466 123.505 121.223 -0.306 0.000 2.255 34 L HA 0.149 4.489 4.340 -0.000 0.000 0.289 34 L C -0.167 176.550 176.870 -0.256 0.000 1.046 34 L CA -0.062 54.688 54.840 -0.150 0.000 0.816 34 L CB 0.340 42.456 42.059 0.095 0.000 1.197 34 L HN 0.128 nan 8.230 nan 0.000 0.427 35 H N 2.784 121.921 119.070 0.111 0.000 2.621 35 H HA 0.470 5.026 4.556 -0.000 0.000 0.360 35 H C -0.506 174.675 175.328 -0.246 0.000 1.163 35 H CA -1.013 55.000 56.048 -0.058 0.000 1.194 35 H CB 1.968 31.684 29.762 -0.077 0.000 1.649 35 H HN 0.390 nan 8.280 nan 0.000 0.532 36 R N 2.238 122.413 120.500 -0.541 0.000 2.229 36 R HA 0.238 4.578 4.340 -0.000 0.000 0.328 36 R C 0.330 176.270 176.300 -0.600 0.000 1.009 36 R CA -0.257 55.147 56.100 -1.160 0.000 0.864 36 R CB 0.440 29.830 30.300 -1.517 0.000 1.085 36 R HN 0.653 nan 8.270 nan 0.000 0.453 37 I N 1.047 121.323 120.570 -0.490 0.000 2.296 37 I HA -0.001 4.169 4.170 -0.000 0.000 0.242 37 I C 0.367 176.326 176.117 -0.263 0.000 1.087 37 I CA 0.767 61.909 61.300 -0.264 0.000 1.393 37 I CB 0.230 38.147 38.000 -0.138 0.000 1.093 37 I HN 0.502 nan 8.210 nan 0.000 0.421 38 S N -1.538 113.990 115.700 -0.287 0.000 2.607 38 S HA 0.311 4.780 4.470 -0.000 0.000 0.273 38 S C -2.038 172.463 174.600 -0.165 0.000 1.148 38 S CA -0.844 57.249 58.200 -0.178 0.000 0.833 38 S CB 1.848 65.010 63.200 -0.063 0.000 1.130 38 S HN -0.227 nan 8.310 nan 0.000 0.470 39 P HA -0.177 nan 4.420 nan 0.000 0.222 39 P C 0.671 178.191 177.300 0.367 0.000 1.159 39 P CA 1.745 64.931 63.100 0.144 0.000 0.920 39 P CB 0.195 31.962 31.700 0.112 0.000 0.793 40 K N -2.117 118.436 120.400 0.255 0.000 2.361 40 K HA 0.162 4.481 4.320 -0.000 0.000 0.194 40 K C 0.202 177.021 176.600 0.365 0.000 1.032 40 K CA 0.225 56.690 56.287 0.297 0.000 1.048 40 K CB -0.058 32.547 32.500 0.175 0.000 0.842 40 K HN 0.141 nan 8.250 nan 0.000 0.526 41 I N 0.065 120.818 120.570 0.306 0.000 2.406 41 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 41 I C -0.960 175.313 176.117 0.259 0.000 0.999 41 I CA -0.665 60.797 61.300 0.269 0.000 1.124 41 I CB 1.214 39.285 38.000 0.117 0.000 1.289 41 I HN -0.100 nan 8.210 nan 0.000 0.441 42 W N 4.280 125.609 121.300 0.049 0.000 2.992 42 W HA 0.780 5.439 4.660 -0.000 0.000 0.342 42 W C -0.813 175.745 176.519 0.065 0.000 1.176 42 W CA -0.479 56.892 57.345 0.042 0.000 1.118 42 W CB 1.689 31.165 29.460 0.027 0.000 1.457 42 W HN 0.401 nan 8.180 nan 0.000 0.573 43 C N 1.202 120.706 119.300 0.339 0.000 3.080 43 C HA 0.963 5.423 4.460 -0.000 0.000 0.307 43 C C -0.411 174.746 174.990 0.279 0.000 1.311 43 C CA -0.580 58.596 59.018 0.264 0.000 1.533 43 C CB 1.194 29.055 27.740 0.202 0.000 1.970 43 C HN 0.681 nan 8.230 nan 0.000 0.467 44 A N 0.954 123.907 122.820 0.221 0.000 2.374 44 A HA 0.925 5.245 4.320 -0.000 0.000 0.305 44 A C -0.527 177.171 177.584 0.190 0.000 1.053 44 A CA -0.060 52.079 52.037 0.171 0.000 0.726 44 A CB 1.277 20.351 19.000 0.123 0.000 1.229 44 A HN 1.423 nan 8.150 nan 0.000 0.431 45 G N 0.014 108.944 108.800 0.216 0.000 2.682 45 G HA2 0.797 4.757 3.960 -0.000 0.000 0.300 45 G HA3 0.797 4.757 3.960 -0.000 0.000 0.300 45 G C -0.533 174.469 174.900 0.169 0.000 1.391 45 G CA 0.254 45.469 45.100 0.192 0.000 0.990 45 G HN 1.545 nan 8.290 nan 0.000 0.501 46 A N 0.129 123.044 122.820 0.157 0.000 2.392 46 A HA 1.068 5.388 4.320 -0.000 0.000 0.283 46 A C 0.925 178.624 177.584 0.192 0.000 1.197 46 A CA 0.374 52.493 52.037 0.136 0.000 0.895 46 A CB 1.025 20.074 19.000 0.082 0.000 1.400 46 A HN 2.690 nan 8.150 nan 0.000 0.461 47 G N -1.075 107.812 108.800 0.144 0.000 2.520 47 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.248 47 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.248 47 G C 0.118 175.095 174.900 0.129 0.000 1.161 47 G CA 0.089 45.299 45.100 0.184 0.000 0.946 47 G HN 1.549 nan 8.290 nan 0.000 0.565 48 T N 2.370 116.999 114.554 0.125 0.000 2.775 48 T HA 0.505 4.855 4.350 -0.000 0.000 0.287 48 T C 1.749 176.483 174.700 0.057 0.000 0.909 48 T CA 1.082 63.227 62.100 0.075 0.000 1.081 48 T CB 0.795 69.697 68.868 0.058 0.000 0.891 48 T HN 1.605 nan 8.240 nan 0.000 0.544 49 A N 4.368 127.224 122.820 0.059 0.000 1.870 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 49 A C 2.602 180.206 177.584 0.033 0.000 1.224 49 A CA 2.217 54.291 52.037 0.060 0.000 0.650 49 A CB -1.258 17.780 19.000 0.062 0.000 0.836 49 A HN 0.899 nan 8.150 nan 0.000 0.454 50 A N -0.887 121.946 122.820 0.022 0.000 1.978 50 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 50 A C 1.783 179.354 177.584 -0.022 0.000 1.170 50 A CA 2.078 54.116 52.037 0.002 0.000 0.636 50 A CB -0.636 18.369 19.000 0.007 0.000 0.810 50 A HN 0.560 nan 8.150 nan 0.000 0.448 51 D N -0.369 120.020 120.400 -0.017 0.000 2.077 51 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 51 D C 2.468 178.724 176.300 -0.074 0.000 0.986 51 D CA 2.470 56.447 54.000 -0.038 0.000 0.829 51 D CB -0.920 39.864 40.800 -0.028 0.000 0.983 51 D HN 0.592 nan 8.370 nan 0.000 0.453 52 T N -0.551 113.966 114.554 -0.063 0.000 2.665 52 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 52 T C 1.840 176.380 174.700 -0.267 0.000 1.035 52 T CA 1.866 63.901 62.100 -0.108 0.000 1.151 52 T CB -0.270 68.591 68.868 -0.011 0.000 0.862 52 T HN 0.059 nan 8.240 nan 0.000 0.438 53 E N 2.137 122.189 120.200 -0.247 0.000 1.996 53 E HA 0.070 4.420 4.350 -0.000 0.000 0.197 53 E C 2.579 179.032 176.600 -0.244 0.000 1.002 53 E CA 1.539 57.736 56.400 -0.338 0.000 0.840 53 E CB -1.167 28.456 29.700 -0.129 0.000 0.786 53 E HN 0.500 nan 8.360 nan 0.000 0.469 54 A N 0.606 123.339 122.820 -0.146 0.000 1.969 54 A HA -0.291 4.028 4.320 -0.000 0.000 0.223 54 A C 2.605 180.095 177.584 -0.158 0.000 1.218 54 A CA 2.333 54.296 52.037 -0.123 0.000 0.667 54 A CB -1.435 17.515 19.000 -0.083 0.000 0.826 54 A HN 0.314 nan 8.150 nan 0.000 0.472 55 V N 0.127 119.936 119.914 -0.175 0.000 2.295 55 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 55 V C 2.965 178.923 176.094 -0.226 0.000 1.049 55 V CA 3.246 65.420 62.300 -0.211 0.000 1.024 55 V CB -0.861 30.860 31.823 -0.170 0.000 0.648 55 V HN 0.904 nan 8.190 nan 0.000 0.447 56 T N -2.481 111.935 114.554 -0.230 0.000 2.777 56 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 56 T C 1.867 176.452 174.700 -0.192 0.000 1.040 56 T CA 1.447 63.420 62.100 -0.211 0.000 1.141 56 T CB -0.447 68.274 68.868 -0.244 0.000 0.868 56 T HN 0.525 nan 8.240 nan 0.000 0.444 57 Q N 0.919 120.606 119.800 -0.189 0.000 2.077 57 Q HA -0.073 4.267 4.340 -0.000 0.000 0.206 57 Q C 2.390 178.304 176.000 -0.143 0.000 0.989 57 Q CA 1.386 57.099 55.803 -0.149 0.000 0.853 57 Q CB -0.985 27.678 28.738 -0.125 0.000 0.907 57 Q HN 0.512 nan 8.270 nan 0.000 0.418 58 L N 0.563 121.688 121.223 -0.163 0.000 1.955 58 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 58 L C 2.225 178.993 176.870 -0.170 0.000 1.072 58 L CA 1.580 56.317 54.840 -0.171 0.000 0.755 58 L CB -0.841 41.077 42.059 -0.236 0.000 0.888 58 L HN 0.081 nan 8.230 nan 0.000 0.432 59 I N 0.424 120.876 120.570 -0.197 0.000 2.151 59 I HA -0.243 3.926 4.170 -0.000 0.000 0.243 59 I C 2.575 178.612 176.117 -0.134 0.000 1.080 59 I CA 1.802 63.000 61.300 -0.170 0.000 1.339 59 I CB -1.542 36.355 38.000 -0.173 0.000 1.039 59 I HN 0.412 nan 8.210 nan 0.000 0.409 60 G N -0.924 107.794 108.800 -0.137 0.000 2.476 60 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 60 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 60 G C 1.813 176.652 174.900 -0.102 0.000 1.164 60 G CA 1.311 46.335 45.100 -0.127 0.000 0.768 60 G HN 0.466 nan 8.290 nan 0.000 0.560 61 S N 1.286 116.925 115.700 -0.101 0.000 2.359 61 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 61 S C 2.278 176.840 174.600 -0.063 0.000 1.039 61 S CA 2.235 60.387 58.200 -0.079 0.000 1.042 61 S CB -0.493 62.657 63.200 -0.083 0.000 0.915 61 S HN 0.541 nan 8.310 nan 0.000 0.439 62 N N 0.994 119.650 118.700 -0.074 0.000 2.135 62 N HA 0.131 4.871 4.740 -0.000 0.000 0.186 62 N C 1.817 177.315 175.510 -0.021 0.000 1.027 62 N CA 1.379 54.397 53.050 -0.054 0.000 0.849 62 N CB -0.387 38.053 38.487 -0.077 0.000 1.002 62 N HN 0.370 nan 8.380 nan 0.000 0.425 63 I N 1.140 121.684 120.570 -0.044 0.000 2.315 63 I HA -0.316 3.854 4.170 -0.000 0.000 0.251 63 I C 2.433 178.577 176.117 0.045 0.000 1.125 63 I CA 1.232 62.523 61.300 -0.016 0.000 1.392 63 I CB -0.075 37.890 38.000 -0.058 0.000 1.065 63 I HN 0.339 nan 8.210 nan 0.000 0.424 64 E N 1.023 121.229 120.200 0.009 0.000 2.028 64 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 64 E C 2.358 178.986 176.600 0.046 0.000 0.988 64 E CA 1.234 57.644 56.400 0.017 0.000 0.799 64 E CB -0.176 29.516 29.700 -0.013 0.000 0.755 64 E HN 0.462 nan 8.360 nan 0.000 0.447 65 L N 0.748 121.991 121.223 0.034 0.000 2.081 65 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 65 L C 2.900 179.820 176.870 0.084 0.000 1.080 65 L CA 1.609 56.470 54.840 0.035 0.000 0.754 65 L CB -0.809 41.248 42.059 -0.003 0.000 0.893 65 L HN 0.421 nan 8.230 nan 0.000 0.433 66 H N -0.697 118.378 119.070 0.008 0.000 2.256 66 H HA -0.183 4.372 4.556 -0.000 0.000 0.301 66 H C 2.525 177.918 175.328 0.107 0.000 1.062 66 H CA 1.927 58.008 56.048 0.056 0.000 1.283 66 H CB 0.107 29.881 29.762 0.021 0.000 1.379 66 H HN 0.186 nan 8.280 nan 0.000 0.493 67 S N 0.078 115.883 115.700 0.175 0.000 2.381 67 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 67 S C 2.517 177.137 174.600 0.034 0.000 1.052 67 S CA 1.695 59.948 58.200 0.088 0.000 1.068 67 S CB -0.518 62.735 63.200 0.087 0.000 0.918 67 S HN 0.336 nan 8.310 nan 0.000 0.448 68 L N -0.308 120.947 121.223 0.054 0.000 1.990 68 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 68 L C 2.286 179.188 176.870 0.054 0.000 1.072 68 L CA 2.320 57.188 54.840 0.047 0.000 0.755 68 L CB -0.760 41.333 42.059 0.056 0.000 0.889 68 L HN 0.515 nan 8.230 nan 0.000 0.432 69 Y N 0.284 120.537 120.300 -0.079 0.000 2.181 69 Y HA -0.306 4.244 4.550 -0.000 0.000 0.288 69 Y C 2.809 178.632 175.900 -0.128 0.000 1.146 69 Y CA 2.046 60.087 58.100 -0.099 0.000 1.164 69 Y CB -0.326 38.067 38.460 -0.113 0.000 0.982 69 Y HN 0.324 nan 8.280 nan 0.000 0.515 70 T N -3.314 111.143 114.554 -0.161 0.000 3.085 70 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 70 T C 1.272 175.877 174.700 -0.158 0.000 1.127 70 T CA 0.837 62.785 62.100 -0.253 0.000 1.103 70 T CB -0.538 68.184 68.868 -0.244 0.000 0.921 70 T HN 0.444 nan 8.240 nan 0.000 0.510 71 S N 0.126 115.768 115.700 -0.098 0.000 3.011 71 S HA -0.231 4.239 4.470 -0.000 0.000 0.278 71 S C 0.952 175.532 174.600 -0.034 0.000 1.300 71 S CA 1.448 59.613 58.200 -0.058 0.000 1.248 71 S CB -1.310 61.846 63.200 -0.074 0.000 1.517 71 S HN 0.758 nan 8.310 nan 0.000 0.685 72 R N 0.695 121.178 120.500 -0.028 0.000 1.177 72 R HA 0.549 4.888 4.340 -0.000 0.000 0.084 72 R C -0.004 176.310 176.300 0.022 0.000 1.117 72 R CA -0.387 55.712 56.100 -0.001 0.000 2.033 72 R CB 0.228 30.530 30.300 0.004 0.000 0.945 72 R HN 0.116 nan 8.270 nan 0.000 0.717 73 E N 0.102 120.327 120.200 0.042 0.000 2.392 73 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 73 E C -2.648 173.994 176.600 0.070 0.000 0.964 73 E CA -2.007 54.425 56.400 0.053 0.000 0.777 73 E CB 1.899 31.627 29.700 0.046 0.000 1.249 73 E HN 0.152 nan 8.360 nan 0.000 0.449 74 P HA 0.102 nan 4.420 nan 0.000 0.265 74 P C -0.489 176.830 177.300 0.032 0.000 1.222 74 P CA 0.062 63.195 63.100 0.055 0.000 0.767 74 P CB 0.423 32.148 31.700 0.042 0.000 0.801 75 R N 2.677 123.181 120.500 0.006 0.000 2.500 75 R HA 0.213 4.553 4.340 -0.000 0.000 0.277 75 R C 1.226 177.485 176.300 -0.068 0.000 1.026 75 R CA -0.736 55.341 56.100 -0.038 0.000 1.058 75 R CB 0.334 30.605 30.300 -0.048 0.000 1.078 75 R HN 0.169 nan 8.270 nan 0.000 0.509 76 V N 1.956 121.797 119.914 -0.122 0.000 2.307 76 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 76 V C 2.332 178.372 176.094 -0.089 0.000 1.045 76 V CA 2.123 64.391 62.300 -0.054 0.000 1.024 76 V CB -0.455 31.392 31.823 0.040 0.000 0.651 76 V HN 0.716 nan 8.190 nan 0.000 0.449 77 V N -2.450 117.353 119.914 -0.186 0.000 2.688 77 V HA -0.204 3.916 4.120 -0.000 0.000 0.256 77 V C 2.261 178.239 176.094 -0.194 0.000 1.084 77 V CA 2.156 64.302 62.300 -0.257 0.000 1.103 77 V CB -0.996 30.675 31.823 -0.253 0.000 0.688 77 V HN 0.443 nan 8.190 nan 0.000 0.480 78 S N 1.048 116.658 115.700 -0.150 0.000 2.351 78 S HA -0.139 4.331 4.470 -0.000 0.000 0.220 78 S C 2.324 176.832 174.600 -0.153 0.000 1.035 78 S CA 1.954 60.060 58.200 -0.157 0.000 1.031 78 S CB -0.750 62.350 63.200 -0.165 0.000 0.928 78 S HN 0.951 nan 8.310 nan 0.000 0.433 79 A N 1.346 124.093 122.820 -0.122 0.000 1.865 79 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 79 A C 2.181 179.700 177.584 -0.107 0.000 1.191 79 A CA 1.851 53.828 52.037 -0.101 0.000 0.623 79 A CB -1.008 17.960 19.000 -0.054 0.000 0.826 79 A HN 0.472 nan 8.150 nan 0.000 0.444 80 L N -0.936 120.207 121.223 -0.133 0.000 1.978 80 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 80 L C 2.621 179.400 176.870 -0.152 0.000 1.075 80 L CA 2.751 57.487 54.840 -0.174 0.000 0.767 80 L CB -0.474 41.360 42.059 -0.376 0.000 0.890 80 L HN 0.431 nan 8.230 nan 0.000 0.434 81 Q N -0.870 118.831 119.800 -0.165 0.000 2.135 81 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 81 Q C 2.170 178.119 176.000 -0.085 0.000 0.981 81 Q CA 2.422 58.149 55.803 -0.127 0.000 0.856 81 Q CB -0.287 28.375 28.738 -0.127 0.000 0.902 81 Q HN 0.550 nan 8.270 nan 0.000 0.425 82 M N -1.001 118.541 119.600 -0.097 0.000 2.067 82 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 82 M C 1.667 177.936 176.300 -0.052 0.000 1.069 82 M CA 1.360 56.610 55.300 -0.082 0.000 1.117 82 M CB -0.222 32.307 32.600 -0.119 0.000 1.334 82 M HN 0.229 nan 8.290 nan 0.000 0.407 83 L N -0.145 121.038 121.223 -0.067 0.000 1.944 83 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 83 L C 2.243 179.128 176.870 0.025 0.000 1.075 83 L CA 2.021 56.836 54.840 -0.041 0.000 0.767 83 L CB -1.084 40.945 42.059 -0.050 0.000 0.890 83 L HN 0.315 nan 8.230 nan 0.000 0.434 84 K N -0.267 120.133 120.400 0.000 0.000 2.442 84 K HA -0.176 4.144 4.320 -0.000 0.000 0.198 84 K C 1.796 178.447 176.600 0.086 0.000 1.044 84 K CA 1.212 57.514 56.287 0.026 0.000 0.948 84 K CB -0.221 32.260 32.500 -0.031 0.000 0.762 84 K HN 0.415 nan 8.250 nan 0.000 0.472 85 Q N -0.280 119.573 119.800 0.089 0.000 2.163 85 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 85 Q C 1.948 178.077 176.000 0.215 0.000 0.954 85 Q CA 1.458 57.353 55.803 0.153 0.000 0.851 85 Q CB -0.090 28.699 28.738 0.086 0.000 0.928 85 Q HN 0.740 nan 8.270 nan 0.000 0.459 86 H N 0.473 119.568 119.070 0.041 0.000 2.317 86 H HA -0.022 4.534 4.556 -0.000 0.000 0.304 86 H C 2.063 177.357 175.328 -0.057 0.000 1.067 86 H CA 0.700 56.743 56.048 -0.008 0.000 1.352 86 H CB -0.212 29.488 29.762 -0.102 0.000 1.398 86 H HN 0.077 nan 8.280 nan 0.000 0.510 87 L N 0.499 121.754 121.223 0.052 0.000 2.064 87 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 87 L C 2.158 179.003 176.870 -0.042 0.000 1.077 87 L CA 2.378 57.187 54.840 -0.052 0.000 0.766 87 L CB -0.995 41.090 42.059 0.044 0.000 0.890 87 L HN 0.566 nan 8.230 nan 0.000 0.435 88 F N 0.190 120.092 119.950 -0.079 0.000 2.619 88 F HA -0.024 4.503 4.527 -0.000 0.000 0.293 88 F C 2.364 178.171 175.800 0.012 0.000 1.119 88 F CA 0.749 58.726 58.000 -0.037 0.000 1.445 88 F CB -0.309 38.688 39.000 -0.005 0.000 1.119 88 F HN -0.071 nan 8.300 nan 0.000 0.573 89 K N 0.278 120.547 120.400 -0.218 0.000 2.286 89 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 89 K C -0.101 176.421 176.600 -0.130 0.000 1.045 89 K CA 1.402 57.551 56.287 -0.229 0.000 0.935 89 K CB -0.399 32.141 32.500 0.066 0.000 0.737 89 K HN 0.533 nan 8.250 nan 0.000 0.460 90 Y N 1.709 121.781 120.300 -0.381 0.000 2.723 90 Y HA 0.179 4.728 4.550 -0.000 0.000 0.374 90 Y C -0.463 175.292 175.900 -0.242 0.000 1.062 90 Y CA -1.219 56.719 58.100 -0.271 0.000 1.321 90 Y CB 0.549 38.856 38.460 -0.254 0.000 1.405 90 Y HN -0.041 nan 8.280 nan 0.000 0.583 91 Q N 1.512 121.210 119.800 -0.169 0.000 4.045 91 Q HA -0.233 4.107 4.340 -0.000 0.000 0.383 91 Q C 1.413 177.220 176.000 -0.322 0.000 1.120 91 Q CA 1.553 57.248 55.803 -0.181 0.000 1.322 91 Q CB -0.309 28.386 28.738 -0.072 0.000 1.024 91 Q HN 1.093 nan 8.270 nan 0.000 0.463 92 G N 2.309 110.651 108.800 -0.764 0.000 2.494 92 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.252 92 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.252 92 G C 0.609 175.246 174.900 -0.439 0.000 1.025 92 G CA 0.585 45.075 45.100 -1.016 0.000 0.638 92 G HN 0.816 nan 8.290 nan 0.000 0.544 93 H N 0.774 119.751 119.070 -0.154 0.000 2.562 93 H HA 0.031 4.587 4.556 -0.000 0.000 0.289 93 H C 1.456 176.759 175.328 -0.041 0.000 1.059 93 H CA 1.470 57.485 56.048 -0.054 0.000 1.203 93 H CB -0.418 29.332 29.762 -0.020 0.000 1.346 93 H HN 0.749 nan 8.280 nan 0.000 0.611 94 I N -2.481 118.063 120.570 -0.043 0.000 2.796 94 I HA 0.352 4.522 4.170 -0.000 0.000 0.279 94 I C 0.523 176.564 176.117 -0.125 0.000 1.289 94 I CA -1.006 60.255 61.300 -0.064 0.000 1.021 94 I CB 0.768 38.702 38.000 -0.112 0.000 1.414 94 I HN -0.182 nan 8.210 nan 0.000 0.562 95 G N 4.092 112.849 108.800 -0.072 0.000 2.209 95 G HA2 0.402 4.362 3.960 -0.000 0.000 0.271 95 G HA3 0.402 4.362 3.960 -0.000 0.000 0.271 95 G C 0.060 174.896 174.900 -0.107 0.000 1.111 95 G CA 0.381 45.442 45.100 -0.065 0.000 1.092 95 G HN 1.012 nan 8.290 nan 0.000 0.416 96 A N 3.320 125.911 122.820 -0.382 0.000 2.513 96 A HA 0.608 4.928 4.320 -0.000 0.000 0.285 96 A C -1.299 175.994 177.584 -0.485 0.000 1.047 96 A CA -0.714 51.177 52.037 -0.243 0.000 0.864 96 A CB 0.749 19.667 19.000 -0.137 0.000 1.373 96 A HN 0.604 nan 8.150 nan 0.000 0.403 97 Y N 2.150 122.440 120.300 -0.016 0.000 2.468 97 Y HA 0.798 5.347 4.550 -0.000 0.000 0.342 97 Y C -0.066 175.829 175.900 -0.007 0.000 1.021 97 Y CA -1.117 56.954 58.100 -0.048 0.000 1.079 97 Y CB 2.030 40.407 38.460 -0.138 0.000 1.226 97 Y HN 0.772 nan 8.280 nan 0.000 0.460 98 L N 0.513 121.813 121.223 0.129 0.000 2.794 98 L HA 0.562 4.902 4.340 -0.000 0.000 0.261 98 L C -1.498 175.449 176.870 0.128 0.000 0.989 98 L CA -1.508 53.406 54.840 0.123 0.000 0.900 98 L CB 1.001 43.124 42.059 0.107 0.000 1.473 98 L HN 0.498 nan 8.230 nan 0.000 0.414 99 I N 1.953 122.601 120.570 0.129 0.000 2.307 99 I HA 0.495 4.665 4.170 -0.000 0.000 0.287 99 I C -0.026 176.182 176.117 0.152 0.000 1.054 99 I CA -0.911 60.467 61.300 0.131 0.000 1.218 99 I CB 1.518 39.581 38.000 0.106 0.000 1.398 99 I HN 0.518 nan 8.210 nan 0.000 0.475 100 V N 6.819 126.839 119.914 0.177 0.000 2.498 100 V HA 0.858 4.978 4.120 -0.000 0.000 0.279 100 V C 0.051 176.276 176.094 0.219 0.000 1.048 100 V CA 0.085 62.505 62.300 0.200 0.000 0.967 100 V CB 1.213 33.159 31.823 0.205 0.000 0.988 100 V HN 0.841 nan 8.190 nan 0.000 0.473 101 A N 4.386 127.331 122.820 0.207 0.000 2.566 101 A HA 0.969 5.289 4.320 -0.000 0.000 0.297 101 A C -0.243 177.464 177.584 0.206 0.000 1.059 101 A CA 0.069 52.210 52.037 0.174 0.000 0.691 101 A CB 1.589 20.655 19.000 0.110 0.000 1.282 101 A HN 1.952 nan 8.150 nan 0.000 0.401 102 G N -0.896 108.017 108.800 0.188 0.000 2.490 102 G HA2 0.738 4.698 3.960 -0.000 0.000 0.308 102 G HA3 0.738 4.698 3.960 -0.000 0.000 0.308 102 G C -1.256 173.748 174.900 0.173 0.000 1.286 102 G CA 0.341 45.559 45.100 0.196 0.000 0.825 102 G HN 2.113 nan 8.290 nan 0.000 0.479 103 V N -0.877 119.134 119.914 0.162 0.000 2.686 103 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 103 V C -1.365 174.812 176.094 0.138 0.000 1.065 103 V CA -0.793 61.601 62.300 0.157 0.000 0.894 103 V CB 1.387 33.266 31.823 0.093 0.000 1.004 103 V HN 1.084 nan 8.190 nan 0.000 0.424 104 D N 3.280 123.772 120.400 0.154 0.000 2.414 104 D HA 0.618 5.258 4.640 -0.000 0.000 0.241 104 D C -2.756 173.602 176.300 0.097 0.000 1.008 104 D CA -2.579 51.479 54.000 0.096 0.000 1.001 104 D CB 1.501 42.322 40.800 0.035 0.000 1.277 104 D HN 0.310 nan 8.370 nan 0.000 0.538 105 P HA 0.099 nan 4.420 nan 0.000 0.301 105 P C -0.305 177.037 177.300 0.070 0.000 1.560 105 P CA 0.719 63.857 63.100 0.062 0.000 0.784 105 P CB -0.352 31.377 31.700 0.048 0.000 1.715 106 T N -5.490 109.125 114.554 0.101 0.000 3.781 106 T HA 0.463 4.813 4.350 -0.000 0.000 0.313 106 T C 0.325 175.123 174.700 0.163 0.000 0.881 106 T CA -0.058 62.112 62.100 0.118 0.000 0.935 106 T CB -0.112 68.828 68.868 0.120 0.000 1.187 106 T HN 0.288 nan 8.240 nan 0.000 0.663 107 G N 1.487 110.379 108.800 0.154 0.000 2.351 107 G HA2 0.389 4.349 3.960 -0.000 0.000 0.353 107 G HA3 0.389 4.349 3.960 -0.000 0.000 0.353 107 G C -0.830 174.113 174.900 0.071 0.000 1.358 107 G CA -0.361 44.781 45.100 0.070 0.000 0.995 107 G HN 1.050 nan 8.290 nan 0.000 0.611 108 S N 0.030 115.652 115.700 -0.129 0.000 2.586 108 S HA 0.810 5.280 4.470 -0.000 0.000 0.274 108 S C -0.278 174.110 174.600 -0.353 0.000 1.281 108 S CA -0.528 57.596 58.200 -0.126 0.000 1.035 108 S CB 1.318 64.405 63.200 -0.188 0.000 0.962 108 S HN 0.795 nan 8.310 nan 0.000 0.512 109 H N 0.648 119.676 119.070 -0.070 0.000 2.851 109 H HA 0.676 5.232 4.556 -0.000 0.000 0.372 109 H C -1.451 173.687 175.328 -0.317 0.000 1.158 109 H CA -0.768 55.168 56.048 -0.185 0.000 1.159 109 H CB 1.940 31.719 29.762 0.029 0.000 1.757 109 H HN 0.594 nan 8.280 nan 0.000 0.546 110 L N 2.841 123.656 121.223 -0.679 0.000 2.562 110 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 110 L C -2.059 174.280 176.870 -0.884 0.000 0.949 110 L CA -0.260 54.249 54.840 -0.552 0.000 0.879 110 L CB 0.947 42.845 42.059 -0.269 0.000 1.278 110 L HN 0.415 nan 8.230 nan 0.000 0.404 111 F N 1.324 121.295 119.950 0.034 0.000 2.650 111 F HA 0.831 5.358 4.527 -0.000 0.000 0.320 111 F C -0.116 175.704 175.800 0.032 0.000 1.091 111 F CA -0.639 57.370 58.000 0.015 0.000 0.962 111 F CB 2.405 41.417 39.000 0.019 0.000 1.363 111 F HN 0.411 nan 8.300 nan 0.000 0.482 112 S N 1.078 116.933 115.700 0.259 0.000 2.647 112 S HA 0.830 5.300 4.470 -0.000 0.000 0.300 112 S C -1.248 173.485 174.600 0.222 0.000 1.129 112 S CA -0.619 57.700 58.200 0.198 0.000 1.029 112 S CB 0.749 64.047 63.200 0.163 0.000 1.007 112 S HN 0.535 nan 8.310 nan 0.000 0.484 113 I N 3.470 124.158 120.570 0.197 0.000 2.441 113 I HA 0.449 4.619 4.170 -0.000 0.000 0.295 113 I C 0.557 176.816 176.117 0.237 0.000 0.994 113 I CA -0.858 60.555 61.300 0.188 0.000 1.144 113 I CB 1.323 39.372 38.000 0.082 0.000 1.314 113 I HN 0.653 nan 8.210 nan 0.000 0.445 114 H N 3.002 122.116 119.070 0.073 0.000 2.505 114 H HA 0.279 4.835 4.556 -0.000 0.000 0.358 114 H C 0.789 176.009 175.328 -0.180 0.000 1.304 114 H CA -0.479 55.632 56.048 0.106 0.000 1.393 114 H CB 1.698 31.591 29.762 0.219 0.000 1.591 114 H HN 0.783 nan 8.280 nan 0.000 0.595 115 A N 0.363 122.885 122.820 -0.498 0.000 2.172 115 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 115 A C 1.501 178.988 177.584 -0.162 0.000 1.154 115 A CA 1.127 52.842 52.037 -0.537 0.000 0.701 115 A CB -0.390 18.099 19.000 -0.852 0.000 0.789 115 A HN 0.693 nan 8.150 nan 0.000 0.465 116 H N -2.170 116.906 119.070 0.009 0.000 2.595 116 H HA 0.204 4.760 4.556 -0.000 0.000 0.265 116 H C 1.599 177.032 175.328 0.175 0.000 0.953 116 H CA 1.042 57.146 56.048 0.093 0.000 1.197 116 H CB 0.717 30.548 29.762 0.114 0.000 1.438 116 H HN 0.602 nan 8.280 nan 0.000 0.531 117 G N 0.742 109.659 108.800 0.196 0.000 2.370 117 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.174 117 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.174 117 G C 0.200 175.100 174.900 0.001 0.000 1.002 117 G CA 0.215 45.375 45.100 0.100 0.000 0.730 117 G HN 0.317 nan 8.290 nan 0.000 0.497 118 S N 1.383 117.109 115.700 0.044 0.000 2.531 118 S HA 0.599 5.069 4.470 -0.000 0.000 0.279 118 S C 0.499 175.096 174.600 -0.005 0.000 1.305 118 S CA 1.103 59.279 58.200 -0.040 0.000 1.058 118 S CB 0.648 63.760 63.200 -0.147 0.000 0.899 118 S HN 1.272 nan 8.310 nan 0.000 0.493 119 T N 2.214 116.743 114.554 -0.041 0.000 2.861 119 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 119 T C -1.364 173.338 174.700 0.002 0.000 1.003 119 T CA -0.955 61.146 62.100 0.001 0.000 0.977 119 T CB 1.563 70.398 68.868 -0.055 0.000 0.996 119 T HN 0.506 nan 8.240 nan 0.000 0.448 120 D N 0.421 120.862 120.400 0.068 0.000 2.585 120 D HA 0.759 5.399 4.640 -0.000 0.000 0.254 120 D C -1.052 175.322 176.300 0.124 0.000 1.067 120 D CA -0.532 53.497 54.000 0.049 0.000 1.090 120 D CB 2.218 43.023 40.800 0.007 0.000 1.408 120 D HN 0.609 nan 8.370 nan 0.000 0.554 121 V N -1.035 118.893 119.914 0.024 0.000 3.000 121 V HA 0.810 4.930 4.120 -0.000 0.000 0.300 121 V C -0.751 175.202 176.094 -0.234 0.000 1.251 121 V CA 0.139 62.408 62.300 -0.050 0.000 0.972 121 V CB 1.530 33.408 31.823 0.092 0.000 1.065 121 V HN 0.749 nan 8.190 nan 0.000 0.431 122 G N 3.804 112.368 108.800 -0.393 0.000 2.664 122 G HA2 0.399 4.359 3.960 -0.000 0.000 0.303 122 G HA3 0.399 4.359 3.960 -0.000 0.000 0.303 122 G C -1.080 173.379 174.900 -0.736 0.000 1.243 122 G CA 0.109 44.859 45.100 -0.584 0.000 0.826 122 G HN 0.635 nan 8.290 nan 0.000 0.498 123 Y N -0.257 119.783 120.300 -0.434 0.000 2.497 123 Y HA 0.348 4.898 4.550 -0.000 0.000 0.265 123 Y C 0.103 175.970 175.900 -0.056 0.000 1.111 123 Y CA 0.033 58.026 58.100 -0.179 0.000 1.288 123 Y CB 0.402 38.807 38.460 -0.091 0.000 1.082 123 Y HN 0.450 nan 8.280 nan 0.000 0.536 124 Y N -1.870 118.303 120.300 -0.211 0.000 2.442 124 Y HA 0.696 5.246 4.550 -0.000 0.000 0.330 124 Y C -1.837 173.990 175.900 -0.121 0.000 1.100 124 Y CA -2.584 55.426 58.100 -0.151 0.000 1.034 124 Y CB 0.447 38.773 38.460 -0.224 0.000 1.285 124 Y HN -0.216 nan 8.280 nan 0.000 0.440 125 L N 3.102 124.307 121.223 -0.030 0.000 2.401 125 L HA 0.809 5.149 4.340 -0.000 0.000 0.266 125 L C -0.437 176.456 176.870 0.038 0.000 0.991 125 L CA -0.942 53.876 54.840 -0.037 0.000 0.818 125 L CB 2.554 44.592 42.059 -0.034 0.000 1.321 125 L HN 0.782 nan 8.230 nan 0.000 0.413 126 S N 2.912 118.634 115.700 0.036 0.000 2.532 126 S HA 0.846 5.315 4.470 -0.000 0.000 0.299 126 S C -1.221 173.393 174.600 0.023 0.000 1.105 126 S CA -0.406 57.820 58.200 0.043 0.000 1.018 126 S CB 0.944 64.175 63.200 0.051 0.000 1.021 126 S HN 0.514 nan 8.310 nan 0.000 0.483 127 L N 3.863 125.097 121.223 0.019 0.000 2.408 127 L HA 0.893 5.233 4.340 -0.000 0.000 0.268 127 L C 0.378 177.238 176.870 -0.017 0.000 0.986 127 L CA -0.225 54.606 54.840 -0.015 0.000 0.820 127 L CB 2.103 44.169 42.059 0.011 0.000 1.303 127 L HN 1.020 nan 8.230 nan 0.000 0.411 128 G N 0.444 109.204 108.800 -0.066 0.000 2.346 128 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.294 128 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.294 128 G C 0.229 175.090 174.900 -0.066 0.000 1.294 128 G CA 0.035 45.105 45.100 -0.051 0.000 0.962 128 G HN 0.666 nan 8.290 nan 0.000 0.508 129 S N -1.072 114.603 115.700 -0.042 0.000 2.357 129 S HA 0.200 4.670 4.470 -0.000 0.000 0.221 129 S C 2.137 176.726 174.600 -0.019 0.000 1.031 129 S CA 2.036 60.214 58.200 -0.038 0.000 0.982 129 S CB -0.396 62.789 63.200 -0.024 0.000 0.853 129 S HN 2.114 nan 8.310 nan 0.000 0.458 130 G N 0.717 109.515 108.800 -0.003 0.000 3.374 130 G HA2 0.246 4.206 3.960 -0.000 0.000 0.252 130 G HA3 0.246 4.206 3.960 -0.000 0.000 0.252 130 G C 0.873 175.782 174.900 0.015 0.000 1.326 130 G CA 0.134 45.241 45.100 0.012 0.000 1.133 130 G HN 0.493 nan 8.290 nan 0.000 0.528 131 S N -0.286 115.414 115.700 0.001 0.000 2.474 131 S HA 0.074 4.544 4.470 -0.000 0.000 0.235 131 S C 2.194 176.803 174.600 0.014 0.000 0.997 131 S CA 0.197 58.400 58.200 0.004 0.000 0.949 131 S CB -0.067 63.122 63.200 -0.018 0.000 0.766 131 S HN 0.447 nan 8.310 nan 0.000 0.517 132 L N 0.124 121.354 121.223 0.012 0.000 2.168 132 L HA 0.115 4.455 4.340 -0.000 0.000 0.203 132 L C 2.777 179.660 176.870 0.022 0.000 1.078 132 L CA 1.088 55.938 54.840 0.017 0.000 0.780 132 L CB -0.981 41.085 42.059 0.012 0.000 0.939 132 L HN 0.304 nan 8.230 nan 0.000 0.451 133 A N 0.663 123.497 122.820 0.024 0.000 1.855 133 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 133 A C 2.439 180.034 177.584 0.019 0.000 1.191 133 A CA 1.631 53.682 52.037 0.024 0.000 0.613 133 A CB -0.661 18.362 19.000 0.039 0.000 0.829 133 A HN 0.349 nan 8.150 nan 0.000 0.442 134 A N -1.699 121.139 122.820 0.030 0.000 2.172 134 A HA 0.012 4.331 4.320 -0.000 0.000 0.216 134 A C 2.005 179.611 177.584 0.036 0.000 1.154 134 A CA 1.955 54.011 52.037 0.031 0.000 0.701 134 A CB -0.428 18.598 19.000 0.045 0.000 0.789 134 A HN 0.511 nan 8.150 nan 0.000 0.465 135 M N -0.079 119.544 119.600 0.040 0.000 2.191 135 M HA 0.203 4.683 4.480 -0.000 0.000 0.262 135 M C 2.184 178.514 176.300 0.050 0.000 1.083 135 M CA 1.411 56.748 55.300 0.061 0.000 1.154 135 M CB -0.989 31.644 32.600 0.055 0.000 1.344 135 M HN 0.324 nan 8.290 nan 0.000 0.431 136 A N -0.678 122.157 122.820 0.026 0.000 1.948 136 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 136 A C 2.219 179.785 177.584 -0.030 0.000 1.177 136 A CA 2.102 54.146 52.037 0.011 0.000 0.636 136 A CB -1.316 17.688 19.000 0.005 0.000 0.815 136 A HN 0.384 nan 8.150 nan 0.000 0.449 137 V N 0.016 119.891 119.914 -0.064 0.000 2.307 137 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 137 V C 2.463 178.461 176.094 -0.160 0.000 1.045 137 V CA 1.943 64.138 62.300 -0.176 0.000 1.024 137 V CB -0.617 31.116 31.823 -0.151 0.000 0.651 137 V HN 0.602 nan 8.190 nan 0.000 0.449 138 L N -0.347 120.840 121.223 -0.060 0.000 2.362 138 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 138 L C 1.653 178.478 176.870 -0.074 0.000 1.134 138 L CA 0.860 55.657 54.840 -0.072 0.000 0.807 138 L CB -0.398 41.618 42.059 -0.071 0.000 0.927 138 L HN 0.334 nan 8.230 nan 0.000 0.447 139 E N -0.023 120.191 120.200 0.022 0.000 2.311 139 E HA 0.063 4.413 4.350 -0.000 0.000 0.198 139 E C 0.942 177.605 176.600 0.104 0.000 1.115 139 E CA 0.370 56.822 56.400 0.086 0.000 1.140 139 E CB 0.400 30.165 29.700 0.108 0.000 1.204 139 E HN 0.516 nan 8.360 nan 0.000 0.446 140 S N -1.812 113.969 115.700 0.135 0.000 2.364 140 S HA 0.024 4.494 4.470 -0.000 0.000 0.274 140 S C 0.907 175.707 174.600 0.333 0.000 1.016 140 S CA -0.373 57.952 58.200 0.209 0.000 1.332 140 S CB -0.136 63.190 63.200 0.211 0.000 1.056 140 S HN 0.140 nan 8.310 nan 0.000 0.525 141 H N -0.137 118.948 119.070 0.024 0.000 2.505 141 H HA 0.503 5.059 4.556 -0.000 0.000 0.286 141 H C -1.081 174.253 175.328 0.010 0.000 1.072 141 H CA -1.091 54.959 56.048 0.003 0.000 1.141 141 H CB -0.103 29.656 29.762 -0.005 0.000 1.550 141 H HN 0.539 nan 8.280 nan 0.000 0.547 142 W N 2.966 124.232 121.300 -0.058 0.000 2.478 142 W HA 0.417 5.077 4.660 -0.000 0.000 0.318 142 W C -0.670 175.787 176.519 -0.103 0.000 1.062 142 W CA -0.956 56.293 57.345 -0.161 0.000 1.210 142 W CB 0.842 30.038 29.460 -0.439 0.000 1.325 142 W HN -0.045 nan 8.180 nan 0.000 0.496 143 K N 4.611 124.394 120.400 -1.029 0.000 2.498 143 K HA 0.383 4.703 4.320 -0.000 0.000 0.254 143 K C -0.985 174.720 176.600 -1.492 0.000 0.933 143 K CA -1.017 54.702 56.287 -0.947 0.000 0.806 143 K CB 1.967 34.187 32.500 -0.468 0.000 1.301 143 K HN 0.581 nan 8.250 nan 0.000 0.432 144 Q N 1.912 120.992 119.800 -1.201 0.000 2.349 144 Q HA -0.046 4.294 4.340 -0.000 0.000 0.287 144 Q C -0.842 174.849 176.000 -0.516 0.000 1.044 144 Q CA 1.016 56.303 55.803 -0.860 0.000 0.918 144 Q CB 0.318 28.821 28.738 -0.392 0.000 1.242 144 Q HN 0.674 nan 8.270 nan 0.000 0.405 145 D N 1.988 122.180 120.400 -0.347 0.000 4.353 145 D HA -0.176 4.464 4.640 -0.000 0.000 0.242 145 D C -1.483 174.703 176.300 -0.190 0.000 1.063 145 D CA 0.732 54.621 54.000 -0.186 0.000 1.224 145 D CB -0.553 40.164 40.800 -0.139 0.000 0.831 145 D HN 0.303 nan 8.370 nan 0.000 0.405 146 L N 0.995 122.155 121.223 -0.105 0.000 2.301 146 L HA 0.665 5.004 4.340 -0.000 0.000 0.264 146 L C 1.143 178.016 176.870 0.005 0.000 1.016 146 L CA -0.685 54.098 54.840 -0.095 0.000 0.821 146 L CB 1.658 43.650 42.059 -0.113 0.000 1.346 146 L HN 0.315 nan 8.230 nan 0.000 0.429 147 T N -3.909 110.599 114.554 -0.077 0.000 2.938 147 T HA 0.348 4.697 4.350 -0.000 0.000 0.285 147 T C 0.823 175.274 174.700 -0.415 0.000 1.028 147 T CA -0.728 61.300 62.100 -0.120 0.000 1.005 147 T CB 1.380 70.191 68.868 -0.096 0.000 1.157 147 T HN 0.628 nan 8.240 nan 0.000 0.550 148 K N -0.002 120.051 120.400 -0.578 0.000 2.107 148 K HA -0.251 4.069 4.320 -0.000 0.000 0.211 148 K C 1.875 178.203 176.600 -0.453 0.000 1.049 148 K CA 1.959 57.768 56.287 -0.797 0.000 0.927 148 K CB -0.117 32.151 32.500 -0.386 0.000 0.714 148 K HN 0.598 nan 8.250 nan 0.000 0.452 149 E N 0.472 120.514 120.200 -0.262 0.000 2.033 149 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 149 E C 1.722 178.235 176.600 -0.144 0.000 0.979 149 E CA 1.209 57.511 56.400 -0.164 0.000 0.802 149 E CB 0.044 29.684 29.700 -0.099 0.000 0.763 149 E HN 0.324 nan 8.360 nan 0.000 0.449 150 E N 0.379 120.495 120.200 -0.140 0.000 2.021 150 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 150 E C 2.040 178.582 176.600 -0.096 0.000 1.015 150 E CA 1.277 57.613 56.400 -0.106 0.000 0.824 150 E CB -0.288 29.345 29.700 -0.111 0.000 0.762 150 E HN 0.254 nan 8.360 nan 0.000 0.454 151 A N 1.411 124.155 122.820 -0.127 0.000 1.859 151 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 151 A C 2.259 179.796 177.584 -0.078 0.000 1.198 151 A CA 1.632 53.632 52.037 -0.063 0.000 0.629 151 A CB -0.946 18.020 19.000 -0.056 0.000 0.830 151 A HN 0.200 nan 8.150 nan 0.000 0.446 152 I N -0.630 119.833 120.570 -0.178 0.000 2.068 152 I HA -0.352 3.818 4.170 -0.000 0.000 0.238 152 I C 2.676 178.734 176.117 -0.099 0.000 1.046 152 I CA 2.050 63.245 61.300 -0.176 0.000 1.306 152 I CB -0.323 37.537 38.000 -0.234 0.000 1.023 152 I HN 0.317 nan 8.210 nan 0.000 0.399 153 K N 0.807 121.174 120.400 -0.054 0.000 2.077 153 K HA -0.269 4.051 4.320 -0.000 0.000 0.213 153 K C 2.108 178.724 176.600 0.027 0.000 1.051 153 K CA 2.011 58.306 56.287 0.014 0.000 0.929 153 K CB -0.764 31.739 32.500 0.005 0.000 0.715 153 K HN 0.174 nan 8.250 nan 0.000 0.451 154 L N 0.570 121.804 121.223 0.018 0.000 1.976 154 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 154 L C 2.432 179.326 176.870 0.040 0.000 1.071 154 L CA 2.368 57.234 54.840 0.045 0.000 0.746 154 L CB -1.083 41.016 42.059 0.066 0.000 0.890 154 L HN 0.243 nan 8.230 nan 0.000 0.432 155 A N -0.728 122.112 122.820 0.033 0.000 1.896 155 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 155 A C 2.372 179.974 177.584 0.029 0.000 1.206 155 A CA 2.956 55.013 52.037 0.034 0.000 0.647 155 A CB -1.386 17.622 19.000 0.014 0.000 0.828 155 A HN 0.669 nan 8.150 nan 0.000 0.455 156 S N -0.184 115.525 115.700 0.015 0.000 2.419 156 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 156 S C 1.158 175.816 174.600 0.096 0.000 1.016 156 S CA 1.445 59.684 58.200 0.064 0.000 0.974 156 S CB -0.462 62.805 63.200 0.111 0.000 0.786 156 S HN 0.563 nan 8.310 nan 0.000 0.492 157 D N 1.299 121.740 120.400 0.069 0.000 2.349 157 D HA 0.396 5.036 4.640 -0.000 0.000 0.215 157 D C 1.829 178.144 176.300 0.025 0.000 1.016 157 D CA 0.679 54.708 54.000 0.049 0.000 0.870 157 D CB -0.090 40.730 40.800 0.033 0.000 0.917 157 D HN 0.479 nan 8.370 nan 0.000 0.524 158 A N 0.424 123.264 122.820 0.034 0.000 1.871 158 A HA -0.015 4.305 4.320 -0.000 0.000 0.211 158 A C 1.946 179.565 177.584 0.058 0.000 1.207 158 A CA 0.340 52.392 52.037 0.026 0.000 0.620 158 A CB -0.250 18.770 19.000 0.034 0.000 0.860 158 A HN 0.063 nan 8.150 nan 0.000 0.450 159 I N 0.707 121.321 120.570 0.073 0.000 2.151 159 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 159 I C 2.561 178.759 176.117 0.134 0.000 1.080 159 I CA 1.552 62.906 61.300 0.091 0.000 1.339 159 I CB -1.709 36.344 38.000 0.089 0.000 1.039 159 I HN 0.466 nan 8.210 nan 0.000 0.409 160 Q N 0.374 120.271 119.800 0.161 0.000 2.152 160 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 160 Q C 2.398 178.597 176.000 0.332 0.000 0.985 160 Q CA 2.007 57.975 55.803 0.275 0.000 0.863 160 Q CB -0.269 28.587 28.738 0.196 0.000 0.904 160 Q HN 0.594 nan 8.270 nan 0.000 0.422 161 A N 1.002 123.917 122.820 0.157 0.000 1.892 161 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 161 A C 2.305 179.994 177.584 0.175 0.000 1.188 161 A CA 1.942 54.052 52.037 0.122 0.000 0.631 161 A CB -1.236 17.788 19.000 0.040 0.000 0.822 161 A HN 0.504 nan 8.150 nan 0.000 0.447 162 G N -0.202 108.681 108.800 0.138 0.000 2.402 162 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 162 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 162 G C 1.500 176.465 174.900 0.110 0.000 1.162 162 G CA 0.952 46.114 45.100 0.104 0.000 0.777 162 G HN 0.473 nan 8.290 nan 0.000 0.539 163 I N -0.645 120.002 120.570 0.128 0.000 2.236 163 I HA -0.237 3.933 4.170 -0.000 0.000 0.249 163 I C 2.472 178.522 176.117 -0.112 0.000 1.102 163 I CA 1.346 62.642 61.300 -0.006 0.000 1.365 163 I CB -0.333 37.644 38.000 -0.037 0.000 1.051 163 I HN 0.305 nan 8.210 nan 0.000 0.420 164 W N 0.602 121.906 121.300 0.007 0.000 2.601 164 W HA 0.019 4.679 4.660 -0.000 0.000 0.292 164 W C 2.296 178.817 176.519 0.003 0.000 1.153 164 W CA 0.186 57.534 57.345 0.005 0.000 1.448 164 W CB -0.932 28.531 29.460 0.004 0.000 1.113 164 W HN -0.008 nan 8.180 nan 0.000 0.548 165 N N -0.291 118.551 118.700 0.237 0.000 2.463 165 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 165 N C -0.652 174.903 175.510 0.075 0.000 1.078 165 N CA 0.828 53.956 53.050 0.131 0.000 0.902 165 N CB -0.109 38.439 38.487 0.101 0.000 0.970 165 N HN 0.052 nan 8.380 nan 0.000 0.451 166 D N -0.736 119.701 120.400 0.063 0.000 2.375 166 D HA 0.249 4.889 4.640 -0.000 0.000 0.247 166 D C 0.889 177.194 176.300 0.009 0.000 1.061 166 D CA -0.463 53.555 54.000 0.030 0.000 0.834 166 D CB 1.317 42.133 40.800 0.027 0.000 1.247 166 D HN -0.179 nan 8.370 nan 0.000 0.489 167 L N 2.646 123.870 121.223 0.002 0.000 2.005 167 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 167 L C 1.898 178.758 176.870 -0.017 0.000 1.072 167 L CA 1.024 55.857 54.840 -0.012 0.000 0.744 167 L CB -0.378 41.677 42.059 -0.007 0.000 0.895 167 L HN 0.601 nan 8.230 nan 0.000 0.433 168 G N 0.557 109.352 108.800 -0.009 0.000 3.003 168 G HA2 0.265 4.225 3.960 -0.000 0.000 0.266 168 G HA3 0.265 4.225 3.960 -0.000 0.000 0.266 168 G C -0.336 174.560 174.900 -0.007 0.000 0.755 168 G CA 0.630 45.726 45.100 -0.008 0.000 2.061 168 G HN 0.413 nan 8.290 nan 0.000 0.599 169 S N -1.509 114.181 115.700 -0.017 0.000 2.751 169 S HA 0.683 5.153 4.470 -0.000 0.000 0.289 169 S C -0.350 174.221 174.600 -0.048 0.000 0.965 169 S CA -0.304 57.886 58.200 -0.018 0.000 0.855 169 S CB 1.030 64.229 63.200 -0.002 0.000 1.068 169 S HN 1.823 nan 8.310 nan 0.000 0.462 170 G N 0.409 109.178 108.800 -0.052 0.000 2.325 170 G HA2 0.762 4.721 3.960 -0.000 0.000 0.295 170 G HA3 0.762 4.721 3.960 -0.000 0.000 0.295 170 G C -0.134 174.721 174.900 -0.076 0.000 1.274 170 G CA 0.781 45.821 45.100 -0.099 0.000 0.857 170 G HN 2.035 nan 8.290 nan 0.000 0.499 171 S N -1.167 114.469 115.700 -0.106 0.000 3.987 171 S HA -0.221 4.249 4.470 -0.000 0.000 0.627 171 S C 0.766 175.340 174.600 -0.043 0.000 2.101 171 S CA 1.001 59.159 58.200 -0.070 0.000 4.035 171 S CB -1.561 61.616 63.200 -0.038 0.000 0.223 171 S HN 1.019 nan 8.310 nan 0.000 0.734 172 N N 0.266 118.961 118.700 -0.009 0.000 2.495 172 N HA 0.593 5.333 4.740 -0.000 0.000 0.294 172 N C -1.044 174.493 175.510 0.043 0.000 1.276 172 N CA -0.441 52.620 53.050 0.018 0.000 0.973 172 N CB 0.523 39.021 38.487 0.018 0.000 1.143 172 N HN 0.325 nan 8.380 nan 0.000 0.589 173 V N 0.703 120.660 119.914 0.071 0.000 2.604 173 V HA 0.283 4.403 4.120 -0.000 0.000 0.305 173 V C -1.052 175.094 176.094 0.086 0.000 1.043 173 V CA -0.698 61.659 62.300 0.094 0.000 0.888 173 V CB 1.775 33.690 31.823 0.153 0.000 0.995 173 V HN 0.546 nan 8.190 nan 0.000 0.429 174 D N 2.341 122.783 120.400 0.070 0.000 2.256 174 D HA 0.748 5.388 4.640 -0.000 0.000 0.246 174 D C -0.789 175.534 176.300 0.040 0.000 1.042 174 D CA 0.021 54.059 54.000 0.063 0.000 0.841 174 D CB 2.207 43.072 40.800 0.108 0.000 1.223 174 D HN 0.300 nan 8.370 nan 0.000 0.470 175 V N 1.111 121.023 119.914 -0.003 0.000 2.971 175 V HA 0.562 4.682 4.120 -0.000 0.000 0.309 175 V C -0.754 175.305 176.094 -0.058 0.000 1.130 175 V CA -0.841 61.421 62.300 -0.065 0.000 0.964 175 V CB 2.386 34.082 31.823 -0.212 0.000 1.029 175 V HN 0.749 nan 8.190 nan 0.000 0.427 176 C N 3.915 123.151 119.300 -0.106 0.000 2.686 176 C HA 0.879 5.339 4.460 -0.000 0.000 0.318 176 C C -1.095 173.774 174.990 -0.201 0.000 1.160 176 C CA -0.227 58.661 59.018 -0.217 0.000 1.396 176 C CB 0.796 28.285 27.740 -0.418 0.000 1.924 176 C HN 0.947 nan 8.230 nan 0.000 0.471 177 V N 4.416 124.212 119.914 -0.197 0.000 2.577 177 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 177 V C -0.547 175.520 176.094 -0.046 0.000 1.042 177 V CA -0.609 61.645 62.300 -0.076 0.000 0.872 177 V CB 1.378 33.184 31.823 -0.028 0.000 0.998 177 V HN 0.894 nan 8.190 nan 0.000 0.423 178 M N 3.376 122.989 119.600 0.021 0.000 2.167 178 M HA 0.582 5.062 4.480 -0.000 0.000 0.333 178 M C -0.470 175.870 176.300 0.066 0.000 1.030 178 M CA -0.046 55.273 55.300 0.032 0.000 0.963 178 M CB 1.977 34.593 32.600 0.027 0.000 1.589 178 M HN 0.803 nan 8.290 nan 0.000 0.431 179 E N 2.329 122.572 120.200 0.072 0.000 2.187 179 E HA 0.385 4.735 4.350 -0.000 0.000 0.268 179 E C 0.459 177.069 176.600 0.016 0.000 0.896 179 E CA -0.400 56.038 56.400 0.064 0.000 0.766 179 E CB 1.288 31.073 29.700 0.141 0.000 1.142 179 E HN 0.740 nan 8.360 nan 0.000 0.408 180 I N 2.851 123.398 120.570 -0.038 0.000 2.707 180 I HA -0.282 3.888 4.170 -0.000 0.000 0.266 180 I C 1.327 177.453 176.117 0.015 0.000 1.215 180 I CA 1.621 62.909 61.300 -0.020 0.000 1.442 180 I CB -0.261 37.709 38.000 -0.051 0.000 1.108 180 I HN 0.656 nan 8.210 nan 0.000 0.464 181 G N -0.081 108.736 108.800 0.028 0.000 2.633 181 G HA2 0.123 4.082 3.960 -0.000 0.000 0.198 181 G HA3 0.123 4.082 3.960 -0.000 0.000 0.198 181 G C 0.648 175.573 174.900 0.043 0.000 1.198 181 G CA -0.341 44.779 45.100 0.035 0.000 0.685 181 G HN 0.148 nan 8.290 nan 0.000 0.868 182 K N 0.954 121.383 120.400 0.049 0.000 2.140 182 K HA 0.340 4.660 4.320 -0.000 0.000 0.237 182 K C -0.300 176.336 176.600 0.060 0.000 1.045 182 K CA -0.562 55.757 56.287 0.054 0.000 0.896 182 K CB 0.543 33.078 32.500 0.058 0.000 1.122 182 K HN -0.049 nan 8.250 nan 0.000 0.503 183 D N -0.293 120.144 120.400 0.061 0.000 2.206 183 D HA 0.258 4.898 4.640 -0.000 0.000 0.272 183 D C -0.619 175.721 176.300 0.067 0.000 1.196 183 D CA 0.201 54.244 54.000 0.072 0.000 1.012 183 D CB 0.196 41.038 40.800 0.071 0.000 1.139 183 D HN 0.553 nan 8.370 nan 0.000 0.522 184 A N -0.406 122.456 122.820 0.070 0.000 2.398 184 A HA 0.538 4.858 4.320 -0.000 0.000 0.301 184 A C -1.210 176.378 177.584 0.006 0.000 1.041 184 A CA -0.561 51.485 52.037 0.016 0.000 0.711 184 A CB 1.090 20.121 19.000 0.051 0.000 1.240 184 A HN 0.352 nan 8.150 nan 0.000 0.420 185 E N 1.072 121.241 120.200 -0.053 0.000 2.158 185 E HA 0.355 4.705 4.350 -0.000 0.000 0.271 185 E C -1.671 174.894 176.600 -0.059 0.000 0.911 185 E CA -0.544 55.843 56.400 -0.021 0.000 0.767 185 E CB 2.139 31.828 29.700 -0.018 0.000 1.120 185 E HN 0.548 nan 8.360 nan 0.000 0.405 186 Y N 4.180 124.396 120.300 -0.139 0.000 2.367 186 Y HA 0.306 4.856 4.550 -0.000 0.000 0.342 186 Y C -1.046 174.822 175.900 -0.053 0.000 0.979 186 Y CA -1.250 56.755 58.100 -0.160 0.000 1.161 186 Y CB 0.397 38.838 38.460 -0.032 0.000 1.155 186 Y HN 0.474 nan 8.280 nan 0.000 0.503 187 L N 8.082 129.094 121.223 -0.351 0.000 2.494 187 L HA 0.434 4.774 4.340 -0.000 0.000 0.251 187 L C 0.266 176.899 176.870 -0.395 0.000 1.119 187 L CA -0.565 54.095 54.840 -0.300 0.000 1.026 187 L CB 0.296 42.294 42.059 -0.102 0.000 1.370 187 L HN 0.506 nan 8.230 nan 0.000 0.426 188 R N 3.304 123.402 120.500 -0.671 0.000 2.446 188 R HA 0.009 4.349 4.340 -0.000 0.000 0.325 188 R C -0.230 175.976 176.300 -0.157 0.000 0.997 188 R CA 0.184 56.017 56.100 -0.445 0.000 1.010 188 R CB -0.005 30.052 30.300 -0.404 0.000 0.946 188 R HN 0.589 nan 8.270 nan 0.000 0.422 189 N N 3.445 122.110 118.700 -0.057 0.000 2.791 189 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 189 N C -0.234 175.308 175.510 0.053 0.000 1.082 189 N CA 1.004 54.059 53.050 0.009 0.000 0.680 189 N CB -1.892 36.590 38.487 -0.009 0.000 0.918 189 N HN 0.745 nan 8.380 nan 0.000 0.555 190 Y N 0.048 120.310 120.300 -0.063 0.000 2.315 190 Y HA 0.067 4.617 4.550 -0.000 0.000 0.288 190 Y C 0.591 176.476 175.900 -0.024 0.000 1.154 190 Y CA 1.420 59.490 58.100 -0.049 0.000 1.229 190 Y CB 0.313 38.746 38.460 -0.044 0.000 0.980 190 Y HN 0.429 nan 8.280 nan 0.000 0.540 191 L N -0.904 120.353 121.223 0.057 0.000 2.257 191 L HA 0.405 4.745 4.340 -0.000 0.000 0.257 191 L C 0.122 176.991 176.870 -0.002 0.000 1.033 191 L CA -0.199 54.617 54.840 -0.039 0.000 0.835 191 L CB 2.391 44.477 42.059 0.045 0.000 1.398 191 L HN 0.082 nan 8.230 nan 0.000 0.429 192 T N -4.307 110.244 114.554 -0.006 0.000 4.143 192 T HA 0.174 4.524 4.350 -0.000 0.000 0.306 192 T C -1.899 172.811 174.700 0.016 0.000 0.925 192 T CA -0.504 61.597 62.100 0.001 0.000 1.014 192 T CB 0.079 68.938 68.868 -0.014 0.000 1.115 192 T HN 0.346 nan 8.240 nan 0.000 0.464 193 P HA -0.147 nan 4.420 nan 0.000 0.215 193 P C -0.015 177.308 177.300 0.037 0.000 1.163 193 P CA 1.168 64.326 63.100 0.097 0.000 0.894 193 P CB -0.136 31.700 31.700 0.227 0.000 0.791 194 N N 0.222 118.903 118.700 -0.033 0.000 2.430 194 N HA 0.295 5.034 4.740 -0.000 0.000 0.265 194 N C -0.601 174.884 175.510 -0.041 0.000 1.100 194 N CA -0.039 52.963 53.050 -0.080 0.000 0.961 194 N CB 1.046 39.440 38.487 -0.154 0.000 1.075 194 N HN -0.077 nan 8.380 nan 0.000 0.478 195 V N 1.991 121.887 119.914 -0.029 0.000 2.777 195 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 195 V C 0.166 176.251 176.094 -0.015 0.000 1.112 195 V CA -0.962 61.328 62.300 -0.016 0.000 0.917 195 V CB 2.448 34.268 31.823 -0.006 0.000 1.018 195 V HN 0.578 nan 8.190 nan 0.000 0.426 196 R N 2.582 123.074 120.500 -0.013 0.000 2.537 196 R HA 0.240 4.580 4.340 -0.000 0.000 0.280 196 R C 0.271 176.571 176.300 0.000 0.000 1.058 196 R CA -0.291 55.805 56.100 -0.008 0.000 1.057 196 R CB 0.782 31.080 30.300 -0.004 0.000 0.973 196 R HN 0.907 nan 8.270 nan 0.000 0.438 197 E N 2.268 122.470 120.200 0.003 0.000 2.392 197 E HA -0.015 4.335 4.350 -0.000 0.000 0.259 197 E C -0.713 175.893 176.600 0.010 0.000 1.108 197 E CA -0.521 55.883 56.400 0.007 0.000 0.916 197 E CB 0.487 30.192 29.700 0.009 0.000 0.989 197 E HN 0.523 nan 8.360 nan 0.000 0.432 198 E N 1.351 121.556 120.200 0.009 0.000 2.415 198 E HA -0.043 4.307 4.350 -0.000 0.000 0.263 198 E C -0.353 176.256 176.600 0.016 0.000 0.995 198 E CA -0.141 56.264 56.400 0.010 0.000 0.915 198 E CB 0.538 30.239 29.700 0.003 0.000 0.951 198 E HN 0.351 nan 8.360 nan 0.000 0.449 199 K N 2.609 123.025 120.400 0.027 0.000 2.285 199 K HA -0.130 4.190 4.320 -0.000 0.000 0.255 199 K C 0.911 177.525 176.600 0.023 0.000 1.000 199 K CA 0.116 56.432 56.287 0.048 0.000 0.887 199 K CB 0.484 33.042 32.500 0.096 0.000 0.997 199 K HN 0.493 nan 8.250 nan 0.000 0.510 200 Q N 0.964 120.786 119.800 0.037 0.000 2.008 200 Q HA -0.006 4.334 4.340 -0.000 0.000 0.196 200 Q C -0.227 175.725 176.000 -0.081 0.000 0.973 200 Q CA 1.624 57.425 55.803 -0.004 0.000 0.826 200 Q CB 0.359 29.112 28.738 0.025 0.000 0.894 200 Q HN 0.306 nan 8.270 nan 0.000 0.439 201 K N -0.832 119.460 120.400 -0.180 0.000 2.258 201 K HA 0.475 4.795 4.320 -0.000 0.000 0.236 201 K C -1.029 175.194 176.600 -0.628 0.000 1.008 201 K CA -0.633 55.394 56.287 -0.434 0.000 0.869 201 K CB 1.886 34.014 32.500 -0.619 0.000 1.171 201 K HN -0.129 nan 8.250 nan 0.000 0.447 202 S N 1.006 116.375 115.700 -0.552 0.000 2.410 202 S HA 0.227 4.697 4.470 -0.000 0.000 0.304 202 S C -0.342 173.939 174.600 -0.532 0.000 1.095 202 S CA -0.554 57.401 58.200 -0.408 0.000 1.089 202 S CB 0.061 63.133 63.200 -0.213 0.000 0.968 202 S HN 0.506 nan 8.310 nan 0.000 0.480 203 Y N 2.857 123.074 120.300 -0.139 0.000 2.471 203 Y HA 0.267 4.817 4.550 0.000 0.000 0.286 203 Y C 1.129 176.801 175.900 -0.380 0.000 1.188 203 Y CA -0.215 57.731 58.100 -0.257 0.000 1.286 203 Y CB -0.144 38.197 38.460 -0.198 0.000 1.072 203 Y HN 0.516 nan 8.280 nan 0.000 0.517 204 K N 1.002 121.327 120.400 -0.125 0.000 2.412 204 K HA 0.116 4.436 4.320 -0.000 0.000 0.281 204 K C -0.863 175.663 176.600 -0.125 0.000 1.027 204 K CA -0.030 56.225 56.287 -0.054 0.000 0.989 204 K CB 0.163 32.669 32.500 0.009 0.000 0.935 204 K HN -0.047 nan 8.250 nan 0.000 0.475 205 F N 5.049 125.026 119.950 0.045 0.000 2.371 205 F HA 0.280 4.807 4.527 -0.000 0.000 0.329 205 F C -1.327 174.486 175.800 0.022 0.000 1.107 205 F CA -1.947 56.074 58.000 0.035 0.000 1.137 205 F CB 0.428 39.449 39.000 0.035 0.000 1.214 205 F HN 0.511 nan 8.300 nan 0.000 0.536 206 P HA 0.191 nan 4.420 nan 0.000 0.281 206 P C -0.792 176.575 177.300 0.112 0.000 1.286 206 P CA -0.467 62.703 63.100 0.117 0.000 0.772 206 P CB 0.518 32.269 31.700 0.085 0.000 0.862 207 R N 2.251 122.800 120.500 0.081 0.000 2.474 207 R HA 0.156 4.495 4.340 -0.000 0.000 0.290 207 R C 1.383 177.707 176.300 0.040 0.000 0.918 207 R CA 1.433 57.566 56.100 0.055 0.000 1.130 207 R CB -0.742 29.581 30.300 0.039 0.000 0.881 207 R HN 0.886 nan 8.270 nan 0.000 0.416 208 G N 1.931 110.746 108.800 0.025 0.000 2.134 208 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.209 208 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.209 208 G C 0.669 175.576 174.900 0.012 0.000 0.993 208 G CA 0.211 45.319 45.100 0.013 0.000 0.669 208 G HN 0.620 nan 8.290 nan 0.000 0.519 209 T N 0.662 115.223 114.554 0.011 0.000 2.978 209 T HA 0.135 4.485 4.350 -0.000 0.000 0.262 209 T C 1.368 176.046 174.700 -0.036 0.000 1.063 209 T CA 1.543 63.649 62.100 0.009 0.000 1.140 209 T CB 0.130 69.024 68.868 0.043 0.000 0.886 209 T HN 0.477 nan 8.240 nan 0.000 0.470 210 T N 2.846 117.361 114.554 -0.066 0.000 2.817 210 T HA 0.602 4.952 4.350 -0.000 0.000 0.293 210 T C 0.066 174.739 174.700 -0.044 0.000 0.964 210 T CA -0.693 61.361 62.100 -0.076 0.000 1.085 210 T CB 1.186 69.990 68.868 -0.106 0.000 0.921 210 T HN 0.265 nan 8.240 nan 0.000 0.502 211 A N 3.508 126.306 122.820 -0.037 0.000 2.409 211 A HA 0.562 4.881 4.320 -0.000 0.000 0.267 211 A C -0.014 177.556 177.584 -0.024 0.000 1.127 211 A CA -0.492 51.531 52.037 -0.024 0.000 0.795 211 A CB 0.109 19.098 19.000 -0.018 0.000 1.061 211 A HN 0.697 nan 8.150 nan 0.000 0.502 212 V N 4.245 124.148 119.914 -0.018 0.000 2.513 212 V HA 0.284 4.404 4.120 -0.000 0.000 0.299 212 V C 0.848 176.935 176.094 -0.012 0.000 1.035 212 V CA -0.316 61.974 62.300 -0.016 0.000 0.889 212 V CB 1.567 33.381 31.823 -0.015 0.000 0.988 212 V HN 0.931 nan 8.190 nan 0.000 0.440 213 L N 2.420 123.637 121.223 -0.011 0.000 2.357 213 L HA 0.347 4.687 4.340 -0.000 0.000 0.211 213 L C 0.623 177.489 176.870 -0.007 0.000 1.075 213 L CA 0.721 55.556 54.840 -0.009 0.000 0.830 213 L CB 0.153 42.206 42.059 -0.009 0.000 0.996 213 L HN 0.595 nan 8.230 nan 0.000 0.467 214 K N -0.814 119.581 120.400 -0.008 0.000 2.548 214 K HA 0.546 4.866 4.320 -0.000 0.000 0.282 214 K C -1.187 175.409 176.600 -0.007 0.000 1.006 214 K CA -0.686 55.597 56.287 -0.006 0.000 0.892 214 K CB 2.797 35.294 32.500 -0.006 0.000 1.499 214 K HN -0.166 nan 8.250 nan 0.000 0.433 215 E N 0.411 120.608 120.200 -0.005 0.000 2.396 215 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 215 E C -1.782 174.816 176.600 -0.003 0.000 1.065 215 E CA -0.398 55.999 56.400 -0.005 0.000 0.831 215 E CB 1.726 31.424 29.700 -0.005 0.000 1.272 215 E HN 0.697 nan 8.360 nan 0.000 0.443 216 S N 1.264 116.962 115.700 -0.003 0.000 2.761 216 S HA 0.530 5.000 4.470 -0.000 0.000 0.290 216 S C -1.383 173.216 174.600 -0.002 0.000 1.222 216 S CA -0.674 57.525 58.200 -0.002 0.000 0.954 216 S CB 0.364 63.563 63.200 -0.002 0.000 1.281 216 S HN 0.351 nan 8.310 nan 0.000 0.527 217 I N 2.327 122.897 120.570 -0.001 0.000 2.948 217 I HA 0.347 4.517 4.170 -0.000 0.000 0.308 217 I C 0.118 176.235 176.117 -0.000 0.000 1.478 217 I CA -0.702 60.598 61.300 -0.000 0.000 0.843 217 I CB 0.779 38.779 38.000 0.000 0.000 2.100 217 I HN 0.708 nan 8.210 nan 0.000 0.625 218 V N -0.558 119.356 119.914 -0.001 0.000 3.014 218 V HA -0.097 4.023 4.120 -0.000 0.000 0.277 218 V C 0.852 176.946 176.094 0.000 0.000 1.455 218 V CA 0.204 62.503 62.300 -0.000 0.000 1.467 218 V CB 0.064 31.887 31.823 -0.001 0.000 0.913 218 V HN 0.664 nan 8.190 nan 0.000 0.529 219 N N 1.552 120.252 118.700 0.000 0.000 2.445 219 N HA 0.560 5.300 4.740 -0.000 0.000 0.264 219 N C 0.252 175.762 175.510 0.001 0.000 1.227 219 N CA -0.382 52.668 53.050 0.000 0.000 0.963 219 N CB 1.321 39.808 38.487 0.000 0.000 1.188 219 N HN 0.797 nan 8.380 nan 0.000 0.491 220 I N -0.834 119.737 120.570 0.001 0.000 3.789 220 I HA 0.156 4.326 4.170 -0.000 0.000 0.263 220 I C 0.582 176.699 176.117 0.001 0.000 1.013 220 I CA -0.280 61.020 61.300 0.001 0.000 2.054 220 I CB -0.118 37.883 38.000 0.002 0.000 1.612 220 I HN 0.572 nan 8.210 nan 0.000 0.449 221 C N 1.046 120.347 119.300 0.001 0.000 2.365 221 C HA 0.476 4.935 4.460 -0.000 0.000 0.374 221 C C 0.212 175.202 174.990 0.001 0.000 1.318 221 C CA -0.840 58.178 59.018 0.001 0.000 2.239 221 C CB 0.504 28.245 27.740 0.002 0.000 2.144 221 C HN 0.577 nan 8.230 nan 0.000 0.581 222 D N 0.000 120.401 120.400 0.001 0.000 6.856 222 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 222 D CA 0.000 54.000 54.000 0.001 0.000 0.868 222 D CB 0.000 40.800 40.800 0.001 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683