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 3fru_1_E DATA FIRST_RESID 1 DATA SEQUENCE AEPRLPLMYH LAAVSDLSTG LPSFWATGWL GAQQYLTYNN LRQEADPCGA DATA SEQUENCE WIWENQVSWY WEKETTDLKS KEQLFLEAIR TLENQINGTF TLQGLLGCEL DATA SEQUENCE APDNSSLPTA VFALNGEEFM RFNPRTGNWS GEWPETDIVG NLWMKQPEAA DATA SEQUENCE RKESEFLLTS CPERLLGHLE RGRQNLEWKE PPSMRLKARP GNSGSSVLTc DATA SEQUENCE AAFSFYPPEL KFRFLRNGLA SGSGNCSTGP NGDGSFHAWS LLEVKRGDEH DATA SEQUENCE HYQcQVEHEG LAQPLTVDL 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 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 E N 2.049 122.252 120.200 0.006 0.000 2.437 2 E HA 0.261 4.611 4.350 -0.000 0.000 0.263 2 E C -2.025 174.581 176.600 0.010 0.000 1.030 2 E CA -1.241 55.163 56.400 0.006 0.000 0.934 2 E CB 0.276 29.982 29.700 0.010 0.000 0.943 2 E HN 0.248 nan 8.360 nan 0.000 0.444 3 P HA -0.136 nan 4.420 nan 0.000 0.249 3 P C -1.218 176.099 177.300 0.028 0.000 1.140 3 P CA 0.917 64.025 63.100 0.012 0.000 0.803 3 P CB -0.197 31.508 31.700 0.009 0.000 0.745 4 R N 3.129 123.647 120.500 0.030 0.000 2.235 4 R HA 0.390 4.730 4.340 -0.000 0.000 0.338 4 R C 0.019 176.352 176.300 0.055 0.000 1.087 4 R CA -1.055 55.070 56.100 0.041 0.000 0.948 4 R CB 0.065 30.387 30.300 0.037 0.000 1.099 4 R HN 0.304 nan 8.270 nan 0.000 0.483 5 L N 5.944 127.208 121.223 0.068 0.000 2.456 5 L HA 0.213 4.553 4.340 -0.000 0.000 0.277 5 L C -2.145 174.781 176.870 0.093 0.000 1.124 5 L CA -1.383 53.510 54.840 0.088 0.000 0.880 5 L CB 0.339 42.460 42.059 0.104 0.000 1.192 5 L HN 0.511 nan 8.230 nan 0.000 0.463 6 P HA 0.323 nan 4.420 nan 0.000 0.285 6 P C -1.576 175.802 177.300 0.129 0.000 1.269 6 P CA -0.765 62.401 63.100 0.110 0.000 0.844 6 P CB 1.740 33.501 31.700 0.101 0.000 1.094 7 L N 2.509 123.819 121.223 0.145 0.000 2.343 7 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 7 L C -1.117 175.867 176.870 0.190 0.000 0.996 7 L CA -0.365 54.569 54.840 0.156 0.000 0.831 7 L CB 0.823 42.984 42.059 0.171 0.000 1.232 7 L HN 0.226 nan 8.230 nan 0.000 0.413 8 M N 5.020 124.709 119.600 0.148 0.000 2.393 8 M HA 0.401 4.881 4.480 -0.000 0.000 0.299 8 M C -1.471 174.890 176.300 0.100 0.000 1.103 8 M CA -0.290 55.131 55.300 0.201 0.000 0.910 8 M CB 2.021 34.752 32.600 0.218 0.000 1.659 8 M HN 0.439 nan 8.290 nan 0.000 0.445 9 Y N 1.095 121.527 120.300 0.220 0.000 2.360 9 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 9 Y C 0.105 176.170 175.900 0.275 0.000 1.039 9 Y CA -0.272 57.932 58.100 0.174 0.000 1.109 9 Y CB 1.107 39.641 38.460 0.122 0.000 1.201 9 Y HN 0.529 nan 8.280 nan 0.000 0.458 10 H N 4.701 123.880 119.070 0.182 0.000 2.638 10 H HA 0.474 5.030 4.556 -0.000 0.000 0.303 10 H C -1.004 174.280 175.328 -0.073 0.000 1.034 10 H CA -0.729 55.359 56.048 0.068 0.000 1.225 10 H CB 0.871 30.702 29.762 0.116 0.000 1.394 10 H HN 0.446 nan 8.280 nan 0.000 0.477 11 L N 2.350 123.548 121.223 -0.043 0.000 2.331 11 L HA 0.845 5.185 4.340 -0.000 0.000 0.275 11 L C -0.066 176.589 176.870 -0.357 0.000 1.022 11 L CA -0.939 53.705 54.840 -0.328 0.000 0.812 11 L CB 1.748 43.566 42.059 -0.402 0.000 1.257 11 L HN 0.563 nan 8.230 nan 0.000 0.435 12 A N 1.706 124.086 122.820 -0.734 0.000 2.589 12 A HA 0.936 5.256 4.320 -0.000 0.000 0.296 12 A C -1.420 175.854 177.584 -0.518 0.000 1.062 12 A CA -0.274 51.389 52.037 -0.623 0.000 0.686 12 A CB 1.928 20.246 19.000 -1.136 0.000 1.282 12 A HN 0.899 nan 8.150 nan 0.000 0.404 13 A N 0.438 123.269 122.820 0.019 0.000 2.520 13 A HA 0.875 5.195 4.320 -0.000 0.000 0.298 13 A C -0.618 177.118 177.584 0.253 0.000 1.051 13 A CA -0.019 52.181 52.037 0.271 0.000 0.690 13 A CB 1.347 20.680 19.000 0.554 0.000 1.281 13 A HN 2.368 nan 8.150 nan 0.000 0.402 14 V N -0.332 119.761 119.914 0.299 0.000 3.078 14 V HA 0.833 4.953 4.120 -0.000 0.000 0.311 14 V C 0.671 176.898 176.094 0.221 0.000 1.138 14 V CA 0.209 62.664 62.300 0.258 0.000 1.007 14 V CB 1.387 33.383 31.823 0.288 0.000 1.045 14 V HN 1.471 nan 8.190 nan 0.000 0.432 15 S N -0.069 115.747 115.700 0.192 0.000 2.427 15 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 15 S C 0.703 175.378 174.600 0.125 0.000 1.047 15 S CA 0.882 59.180 58.200 0.164 0.000 0.953 15 S CB -0.270 63.045 63.200 0.193 0.000 0.824 15 S HN 0.936 nan 8.310 nan 0.000 0.502 16 D N 1.579 122.044 120.400 0.107 0.000 2.346 16 D HA 0.192 4.832 4.640 -0.000 0.000 0.260 16 D C 0.298 176.647 176.300 0.080 0.000 1.252 16 D CA -0.075 53.971 54.000 0.076 0.000 0.895 16 D CB 0.391 41.222 40.800 0.051 0.000 1.097 16 D HN 0.320 nan 8.370 nan 0.000 0.489 17 L N 3.016 124.279 121.223 0.067 0.000 2.700 17 L HA 0.030 4.370 4.340 -0.000 0.000 0.234 17 L C 2.022 178.912 176.870 0.033 0.000 1.156 17 L CA -0.058 54.817 54.840 0.058 0.000 0.946 17 L CB -0.081 42.014 42.059 0.061 0.000 1.216 17 L HN 0.361 nan 8.230 nan 0.000 0.493 18 S N -1.106 114.611 115.700 0.028 0.000 2.537 18 S HA -0.128 4.342 4.470 -0.000 0.000 0.240 18 S C 1.567 176.171 174.600 0.006 0.000 0.981 18 S CA 1.247 59.456 58.200 0.015 0.000 0.948 18 S CB -0.579 62.629 63.200 0.013 0.000 0.759 18 S HN 0.540 nan 8.310 nan 0.000 0.531 19 T N -3.814 110.742 114.554 0.003 0.000 3.129 19 T HA 0.571 4.921 4.350 -0.000 0.000 0.267 19 T C 1.286 175.970 174.700 -0.026 0.000 1.018 19 T CA 0.307 62.401 62.100 -0.011 0.000 0.903 19 T CB 0.020 68.880 68.868 -0.012 0.000 1.067 19 T HN 1.124 nan 8.240 nan 0.000 0.549 20 G N 1.510 110.299 108.800 -0.019 0.000 2.143 20 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 20 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 20 G C -0.094 174.772 174.900 -0.057 0.000 0.991 20 G CA 0.122 45.203 45.100 -0.031 0.000 0.689 20 G HN 0.650 nan 8.290 nan 0.000 0.522 21 L N 1.663 122.851 121.223 -0.059 0.000 2.436 21 L HA 0.446 4.786 4.340 -0.000 0.000 0.265 21 L C -0.945 175.908 176.870 -0.028 0.000 1.168 21 L CA -1.945 52.821 54.840 -0.122 0.000 0.815 21 L CB 0.473 42.450 42.059 -0.138 0.000 1.109 21 L HN 0.016 nan 8.230 nan 0.000 0.462 22 P HA 0.128 nan 4.420 nan 0.000 0.274 22 P C 0.044 177.498 177.300 0.255 0.000 1.237 22 P CA -0.415 62.744 63.100 0.098 0.000 0.793 22 P CB 1.056 32.815 31.700 0.098 0.000 0.977 23 S N 0.075 115.936 115.700 0.267 0.000 2.419 23 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 23 S C 0.456 175.343 174.600 0.478 0.000 1.016 23 S CA 1.104 59.498 58.200 0.324 0.000 0.974 23 S CB -0.575 62.778 63.200 0.255 0.000 0.786 23 S HN 0.634 nan 8.310 nan 0.000 0.492 24 F N 0.102 120.258 119.950 0.344 0.000 2.596 24 F HA 0.560 5.087 4.527 -0.000 0.000 0.311 24 F C -1.962 174.116 175.800 0.464 0.000 1.116 24 F CA -1.371 56.817 58.000 0.313 0.000 0.957 24 F CB 1.001 40.108 39.000 0.179 0.000 1.250 24 F HN 0.204 nan 8.300 nan 0.000 0.444 25 W N 4.645 125.436 121.300 -0.850 0.000 3.074 25 W HA 0.920 5.579 4.660 -0.000 0.000 0.332 25 W C -2.138 174.016 176.519 -0.608 0.000 1.253 25 W CA -1.067 55.968 57.345 -0.517 0.000 1.180 25 W CB 0.993 30.352 29.460 -0.169 0.000 1.445 25 W HN 0.885 nan 8.180 nan 0.000 0.573 26 A N 1.592 124.378 122.820 -0.056 0.000 2.594 26 A HA 0.892 5.212 4.320 -0.000 0.000 0.295 26 A C -0.725 176.932 177.584 0.122 0.000 1.071 26 A CA -0.323 51.670 52.037 -0.074 0.000 0.685 26 A CB 1.490 20.427 19.000 -0.104 0.000 1.285 26 A HN 1.273 nan 8.150 nan 0.000 0.405 27 T N -1.263 113.349 114.554 0.096 0.000 2.903 27 T HA 0.838 5.188 4.350 -0.000 0.000 0.299 27 T C -0.079 174.497 174.700 -0.207 0.000 1.093 27 T CA -0.190 61.889 62.100 -0.034 0.000 1.002 27 T CB 1.848 70.765 68.868 0.082 0.000 1.127 27 T HN 1.841 nan 8.240 nan 0.000 0.488 28 G N 0.195 108.616 108.800 -0.633 0.000 2.542 28 G HA2 0.630 4.590 3.960 -0.000 0.000 0.311 28 G HA3 0.630 4.590 3.960 -0.000 0.000 0.311 28 G C -2.017 172.280 174.900 -1.006 0.000 1.298 28 G CA -0.990 43.602 45.100 -0.847 0.000 0.973 28 G HN 0.647 nan 8.290 nan 0.000 0.487 29 W N 0.729 121.750 121.300 -0.465 0.000 2.915 29 W HA 0.603 5.263 4.660 -0.000 0.000 0.337 29 W C -0.586 175.911 176.519 -0.036 0.000 1.102 29 W CA -0.887 56.336 57.345 -0.202 0.000 1.224 29 W CB 2.062 31.419 29.460 -0.172 0.000 1.416 29 W HN 0.226 nan 8.180 nan 0.000 0.503 30 L N 4.016 125.367 121.223 0.214 0.000 2.335 30 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 30 L C 0.955 177.966 176.870 0.235 0.000 1.037 30 L CA 0.207 55.130 54.840 0.138 0.000 0.895 30 L CB 0.277 42.307 42.059 -0.047 0.000 1.266 30 L HN 0.852 nan 8.230 nan 0.000 0.439 31 G N 2.686 111.618 108.800 0.220 0.000 2.543 31 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.286 31 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.286 31 G C 0.641 175.709 174.900 0.279 0.000 1.153 31 G CA 0.326 45.553 45.100 0.212 0.000 0.968 31 G HN 0.711 nan 8.290 nan 0.000 0.544 32 A N 0.623 123.641 122.820 0.331 0.000 2.308 32 A HA 0.551 4.871 4.320 -0.000 0.000 0.217 32 A C 0.978 178.969 177.584 0.680 0.000 1.216 32 A CA 1.501 53.790 52.037 0.419 0.000 0.864 32 A CB -0.223 18.943 19.000 0.277 0.000 0.902 32 A HN 0.973 nan 8.150 nan 0.000 0.499 33 Q N -0.243 119.930 119.800 0.622 0.000 2.342 33 Q HA 0.537 4.877 4.340 -0.000 0.000 0.267 33 Q C -0.622 175.496 176.000 0.196 0.000 1.038 33 Q CA -0.755 55.360 55.803 0.520 0.000 0.832 33 Q CB 1.319 30.359 28.738 0.504 0.000 1.323 33 Q HN 0.340 nan 8.270 nan 0.000 0.448 34 Q N 1.592 121.202 119.800 -0.316 0.000 2.327 34 Q HA 0.074 4.414 4.340 -0.000 0.000 0.254 34 Q C -0.875 174.838 176.000 -0.478 0.000 0.952 34 Q CA -0.053 55.148 55.803 -1.004 0.000 0.884 34 Q CB 0.491 28.383 28.738 -1.409 0.000 1.224 34 Q HN 0.910 nan 8.270 nan 0.000 0.422 35 Y N 2.804 122.726 120.300 -0.630 0.000 2.499 35 Y HA 0.437 4.987 4.550 -0.000 0.000 0.253 35 Y C -1.010 174.748 175.900 -0.237 0.000 1.105 35 Y CA -0.641 57.089 58.100 -0.617 0.000 1.240 35 Y CB 0.617 38.319 38.460 -1.262 0.000 1.289 35 Y HN 0.420 nan 8.280 nan 0.000 0.534 36 L N 0.664 121.438 121.223 -0.749 0.000 2.466 36 L HA 0.805 5.145 4.340 -0.000 0.000 0.258 36 L C -1.391 175.308 176.870 -0.285 0.000 0.973 36 L CA -0.510 54.101 54.840 -0.381 0.000 0.826 36 L CB 2.620 44.378 42.059 -0.501 0.000 1.372 36 L HN 0.104 nan 8.230 nan 0.000 0.409 37 T N 1.470 115.976 114.554 -0.080 0.000 2.900 37 T HA 0.663 5.013 4.350 -0.000 0.000 0.303 37 T C -2.108 172.681 174.700 0.147 0.000 1.142 37 T CA -0.278 61.817 62.100 -0.007 0.000 1.007 37 T CB 1.408 70.242 68.868 -0.056 0.000 1.156 37 T HN 0.649 nan 8.240 nan 0.000 0.490 38 Y N 3.792 124.114 120.300 0.037 0.000 2.521 38 Y HA 0.527 5.077 4.550 -0.000 0.000 0.326 38 Y C -1.579 174.386 175.900 0.109 0.000 1.176 38 Y CA -0.947 57.201 58.100 0.080 0.000 1.079 38 Y CB 1.289 39.823 38.460 0.124 0.000 1.341 38 Y HN 0.935 nan 8.280 nan 0.000 0.456 39 N N 3.865 122.356 118.700 -0.349 0.000 2.610 39 N HA 0.192 4.932 4.740 -0.000 0.000 0.264 39 N C -0.768 174.610 175.510 -0.220 0.000 1.348 39 N CA -0.582 52.437 53.050 -0.052 0.000 0.819 39 N CB 1.625 40.122 38.487 0.016 0.000 1.521 39 N HN 0.766 nan 8.380 nan 0.000 0.497 40 N N 1.077 119.872 118.700 0.158 0.000 2.494 40 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 40 N C 0.928 176.466 175.510 0.046 0.000 1.076 40 N CA 0.312 53.460 53.050 0.162 0.000 0.908 40 N CB -0.038 38.643 38.487 0.322 0.000 0.967 40 N HN 0.581 nan 8.380 nan 0.000 0.449 41 L N -0.554 120.672 121.223 0.005 0.000 2.478 41 L HA 0.140 4.480 4.340 -0.000 0.000 0.223 41 L C 2.038 178.878 176.870 -0.050 0.000 1.140 41 L CA 0.451 55.285 54.840 -0.011 0.000 0.842 41 L CB 0.022 42.072 42.059 -0.017 0.000 0.953 41 L HN 0.061 nan 8.230 nan 0.000 0.452 42 R N -0.882 119.552 120.500 -0.111 0.000 2.412 42 R HA 0.150 4.490 4.340 -0.000 0.000 0.212 42 R C 0.313 176.525 176.300 -0.147 0.000 0.878 42 R CA 0.013 56.038 56.100 -0.125 0.000 1.022 42 R CB 0.336 30.549 30.300 -0.146 0.000 1.265 42 R HN 0.210 nan 8.270 nan 0.000 0.620 43 Q N 1.197 120.839 119.800 -0.263 0.000 2.468 43 Q HA -0.193 4.147 4.340 -0.000 0.000 0.289 43 Q C -1.042 174.920 176.000 -0.062 0.000 1.299 43 Q CA 1.165 56.858 55.803 -0.183 0.000 0.838 43 Q CB -1.639 27.119 28.738 0.033 0.000 1.195 43 Q HN 0.508 nan 8.270 nan 0.000 0.456 44 E N -0.620 119.458 120.200 -0.204 0.000 2.331 44 E HA 0.719 5.069 4.350 -0.000 0.000 0.275 44 E C -0.971 175.734 176.600 0.174 0.000 0.895 44 E CA -0.452 55.984 56.400 0.059 0.000 0.753 44 E CB 1.803 31.503 29.700 0.001 0.000 1.216 44 E HN 0.248 nan 8.360 nan 0.000 0.434 45 A N 2.919 125.951 122.820 0.352 0.000 2.260 45 A HA 0.433 4.753 4.320 -0.000 0.000 0.308 45 A C -0.779 176.899 177.584 0.157 0.000 1.254 45 A CA -0.555 51.718 52.037 0.392 0.000 0.874 45 A CB 0.394 19.694 19.000 0.500 0.000 1.153 45 A HN 0.514 nan 8.150 nan 0.000 0.527 46 D N 2.992 123.359 120.400 -0.055 0.000 2.350 46 D HA 0.576 5.216 4.640 -0.000 0.000 0.238 46 D C -2.689 173.241 176.300 -0.617 0.000 0.989 46 D CA -1.136 52.611 54.000 -0.422 0.000 0.921 46 D CB 1.902 42.533 40.800 -0.280 0.000 1.297 46 D HN 0.289 nan 8.370 nan 0.000 0.490 47 P HA 0.276 nan 4.420 nan 0.000 0.279 47 P C -0.533 176.649 177.300 -0.196 0.000 1.252 47 P CA -0.377 62.412 63.100 -0.518 0.000 0.811 47 P CB 0.958 32.359 31.700 -0.499 0.000 1.035 48 C N 0.704 120.006 119.300 0.003 0.000 2.435 48 C HA 0.745 5.205 4.460 -0.000 0.000 0.333 48 C C 1.502 176.560 174.990 0.113 0.000 1.202 48 C CA 1.003 60.019 59.018 -0.004 0.000 1.830 48 C CB 0.404 28.108 27.740 -0.061 0.000 2.326 48 C HN 0.993 nan 8.230 nan 0.000 0.507 49 G N 2.343 111.155 108.800 0.020 0.000 2.652 49 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.318 49 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.318 49 G C 1.284 176.171 174.900 -0.023 0.000 1.295 49 G CA 0.863 45.971 45.100 0.013 0.000 0.999 49 G HN 1.556 nan 8.290 nan 0.000 0.548 50 A N -1.222 121.560 122.820 -0.063 0.000 1.972 50 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 50 A C 2.098 179.588 177.584 -0.157 0.000 1.169 50 A CA 2.140 54.111 52.037 -0.110 0.000 0.635 50 A CB -0.685 18.128 19.000 -0.312 0.000 0.810 50 A HN 0.864 nan 8.150 nan 0.000 0.446 51 W N -0.326 120.982 121.300 0.014 0.000 2.504 51 W HA -0.073 4.587 4.660 0.000 0.000 0.257 51 W C 1.589 178.108 176.519 0.001 0.000 1.225 51 W CA 0.542 57.923 57.345 0.060 0.000 1.205 51 W CB -0.497 29.043 29.460 0.133 0.000 1.137 51 W HN 0.290 nan 8.180 nan 0.000 0.612 52 I N -1.828 118.691 120.570 -0.085 0.000 2.493 52 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 52 I C 1.488 177.336 176.117 -0.449 0.000 1.160 52 I CA 1.257 62.325 61.300 -0.387 0.000 1.445 52 I CB -0.289 37.271 38.000 -0.734 0.000 1.086 52 I HN 0.034 nan 8.210 nan 0.000 0.433 53 W N 0.511 121.809 121.300 -0.003 0.000 3.197 53 W HA 0.133 4.793 4.660 -0.000 0.000 0.274 53 W C 1.084 177.596 176.519 -0.013 0.000 1.297 53 W CA -0.517 56.810 57.345 -0.030 0.000 1.662 53 W CB -0.052 29.355 29.460 -0.088 0.000 1.106 53 W HN -0.067 nan 8.180 nan 0.000 0.663 54 E N 1.950 122.262 120.200 0.187 0.000 2.465 54 E HA -0.077 4.273 4.350 -0.000 0.000 0.260 54 E C -0.517 176.157 176.600 0.123 0.000 0.980 54 E CA 0.050 56.541 56.400 0.151 0.000 0.927 54 E CB 0.228 30.090 29.700 0.270 0.000 0.934 54 E HN 0.067 nan 8.360 nan 0.000 0.459 55 N N 3.710 122.445 118.700 0.059 0.000 2.405 55 N HA 0.026 4.766 4.740 -0.000 0.000 0.260 55 N C -0.790 174.686 175.510 -0.056 0.000 1.152 55 N CA 0.011 53.070 53.050 0.015 0.000 0.948 55 N CB 0.614 39.098 38.487 -0.004 0.000 1.111 55 N HN 0.355 nan 8.380 nan 0.000 0.485 56 Q N 0.853 120.608 119.800 -0.075 0.000 2.416 56 Q HA 0.349 4.689 4.340 -0.000 0.000 0.279 56 Q C -0.396 175.447 176.000 -0.262 0.000 1.101 56 Q CA -0.930 54.742 55.803 -0.218 0.000 0.830 56 Q CB 2.032 30.623 28.738 -0.245 0.000 1.402 56 Q HN 0.443 nan 8.270 nan 0.000 0.445 57 V N 0.003 119.644 119.914 -0.456 0.000 2.872 57 V HA 0.039 4.159 4.120 -0.000 0.000 0.307 57 V C 1.278 176.997 176.094 -0.625 0.000 1.072 57 V CA 0.769 62.632 62.300 -0.727 0.000 1.148 57 V CB 0.665 31.664 31.823 -1.373 0.000 0.954 57 V HN 0.953 nan 8.190 nan 0.000 0.490 58 S N 2.450 117.867 115.700 -0.472 0.000 2.537 58 S HA -0.128 4.342 4.470 -0.000 0.000 0.240 58 S C 1.052 175.671 174.600 0.032 0.000 0.981 58 S CA 1.263 59.393 58.200 -0.118 0.000 0.948 58 S CB -0.851 62.374 63.200 0.042 0.000 0.759 58 S HN 1.279 nan 8.310 nan 0.000 0.531 59 W N -1.407 119.952 121.300 0.098 0.000 3.008 59 W HA 0.475 5.135 4.660 -0.000 0.000 0.355 59 W C 1.292 177.852 176.519 0.069 0.000 1.095 59 W CA -1.053 56.339 57.345 0.078 0.000 1.738 59 W CB -0.672 28.812 29.460 0.040 0.000 1.091 59 W HN 0.087 nan 8.180 nan 0.000 0.574 60 Y N 0.751 120.859 120.300 -0.320 0.000 2.030 60 Y HA -0.306 4.244 4.550 -0.000 0.000 0.272 60 Y C 1.766 177.522 175.900 -0.241 0.000 1.185 60 Y CA 2.595 60.508 58.100 -0.310 0.000 1.120 60 Y CB -0.862 37.298 38.460 -0.499 0.000 0.955 60 Y HN 0.026 nan 8.280 nan 0.000 0.495 61 W N -0.060 121.259 121.300 0.031 0.000 2.595 61 W HA -0.052 4.608 4.660 -0.000 0.000 0.257 61 W C 2.350 178.871 176.519 0.003 0.000 1.267 61 W CA 1.028 58.364 57.345 -0.014 0.000 1.300 61 W CB -0.159 29.355 29.460 0.090 0.000 1.120 61 W HN 0.138 nan 8.180 nan 0.000 0.618 62 E N 0.996 121.319 120.200 0.205 0.000 2.112 62 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 62 E C 1.951 178.610 176.600 0.098 0.000 0.979 62 E CA 1.260 57.762 56.400 0.170 0.000 0.814 62 E CB -0.159 29.650 29.700 0.182 0.000 0.762 62 E HN 0.113 nan 8.360 nan 0.000 0.460 63 K N 0.027 120.455 120.400 0.046 0.000 2.155 63 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 63 K C 1.912 178.464 176.600 -0.080 0.000 1.052 63 K CA 1.218 57.498 56.287 -0.013 0.000 0.948 63 K CB 0.015 32.515 32.500 0.000 0.000 0.728 63 K HN -0.023 nan 8.250 nan 0.000 0.448 64 E N 0.002 120.109 120.200 -0.155 0.000 2.110 64 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 64 E C 1.551 178.176 176.600 0.041 0.000 0.988 64 E CA 1.790 58.119 56.400 -0.118 0.000 0.804 64 E CB -0.052 29.509 29.700 -0.231 0.000 0.745 64 E HN 0.225 nan 8.360 nan 0.000 0.458 65 T N -0.582 114.043 114.554 0.118 0.000 2.777 65 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 65 T C 1.914 176.666 174.700 0.087 0.000 1.040 65 T CA 1.902 64.106 62.100 0.173 0.000 1.141 65 T CB -0.619 68.383 68.868 0.224 0.000 0.868 65 T HN 0.491 nan 8.240 nan 0.000 0.444 66 T N 0.644 115.229 114.554 0.051 0.000 2.812 66 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 66 T C 1.558 176.249 174.700 -0.016 0.000 1.042 66 T CA 1.162 63.275 62.100 0.021 0.000 1.140 66 T CB -0.449 68.430 68.868 0.017 0.000 0.870 66 T HN 0.160 nan 8.240 nan 0.000 0.445 67 D N 1.539 121.926 120.400 -0.021 0.000 2.117 67 D HA 0.017 4.657 4.640 -0.000 0.000 0.197 67 D C 2.075 178.350 176.300 -0.042 0.000 0.987 67 D CA 0.759 54.760 54.000 0.002 0.000 0.829 67 D CB -0.394 40.423 40.800 0.029 0.000 0.961 67 D HN 0.358 nan 8.370 nan 0.000 0.460 68 L N 0.377 121.536 121.223 -0.106 0.000 2.217 68 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 68 L C 2.293 178.958 176.870 -0.341 0.000 1.107 68 L CA 0.785 55.462 54.840 -0.272 0.000 0.783 68 L CB -0.064 41.697 42.059 -0.498 0.000 0.919 68 L HN -0.048 nan 8.230 nan 0.000 0.442 69 K N -0.671 119.612 120.400 -0.196 0.000 2.155 69 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 69 K C 2.268 178.773 176.600 -0.158 0.000 1.052 69 K CA 0.977 57.205 56.287 -0.098 0.000 0.948 69 K CB 0.094 32.605 32.500 0.019 0.000 0.728 69 K HN 0.187 nan 8.250 nan 0.000 0.448 70 S N 1.322 116.930 115.700 -0.153 0.000 2.345 70 S HA -0.101 4.369 4.470 -0.000 0.000 0.220 70 S C 1.746 176.195 174.600 -0.252 0.000 1.031 70 S CA 1.295 59.397 58.200 -0.163 0.000 0.996 70 S CB -0.042 63.086 63.200 -0.120 0.000 0.882 70 S HN 0.249 nan 8.310 nan 0.000 0.445 71 K N 1.119 121.341 120.400 -0.297 0.000 2.147 71 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 71 K C 2.211 178.448 176.600 -0.606 0.000 1.049 71 K CA 1.070 57.137 56.287 -0.367 0.000 0.936 71 K CB -0.068 32.235 32.500 -0.329 0.000 0.722 71 K HN 0.433 nan 8.250 nan 0.000 0.446 72 E N 1.129 120.805 120.200 -0.872 0.000 2.077 72 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 72 E C 2.154 178.400 176.600 -0.590 0.000 0.989 72 E CA 1.278 56.851 56.400 -1.378 0.000 0.800 72 E CB 0.087 29.253 29.700 -0.890 0.000 0.746 72 E HN 0.332 nan 8.360 nan 0.000 0.452 73 Q N 0.354 119.955 119.800 -0.332 0.000 2.079 73 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 73 Q C 2.398 178.324 176.000 -0.122 0.000 0.974 73 Q CA 1.174 56.874 55.803 -0.171 0.000 0.840 73 Q CB -0.049 28.612 28.738 -0.129 0.000 0.898 73 Q HN 0.372 nan 8.270 nan 0.000 0.430 74 L N -0.213 120.897 121.223 -0.188 0.000 2.017 74 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 74 L C 2.317 179.260 176.870 0.122 0.000 1.073 74 L CA 1.110 55.813 54.840 -0.228 0.000 0.745 74 L CB -0.455 41.176 42.059 -0.712 0.000 0.894 74 L HN 0.227 nan 8.230 nan 0.000 0.432 75 F N -0.072 119.817 119.950 -0.101 0.000 2.134 75 F HA -0.187 4.340 4.527 0.000 0.000 0.299 75 F C 2.306 178.160 175.800 0.089 0.000 1.097 75 F CA 1.280 59.347 58.000 0.112 0.000 1.264 75 F CB -0.540 38.536 39.000 0.126 0.000 1.001 75 F HN -0.084 nan 8.300 nan 0.000 0.479 76 L N -0.738 120.597 121.223 0.187 0.000 2.141 76 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 76 L C 2.240 179.158 176.870 0.079 0.000 1.094 76 L CA 1.290 56.206 54.840 0.126 0.000 0.763 76 L CB -0.518 41.583 42.059 0.069 0.000 0.908 76 L HN 0.124 nan 8.230 nan 0.000 0.437 77 E N -0.076 120.167 120.200 0.071 0.000 2.107 77 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 77 E C 2.272 178.882 176.600 0.017 0.000 0.982 77 E CA 0.963 57.390 56.400 0.044 0.000 0.809 77 E CB 0.001 29.731 29.700 0.051 0.000 0.756 77 E HN 0.427 nan 8.360 nan 0.000 0.459 78 A N 1.011 123.863 122.820 0.053 0.000 1.933 78 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 78 A C 2.086 179.558 177.584 -0.185 0.000 1.175 78 A CA 1.018 52.990 52.037 -0.109 0.000 0.628 78 A CB -0.487 18.421 19.000 -0.154 0.000 0.814 78 A HN 0.211 nan 8.150 nan 0.000 0.444 79 I N -0.153 120.357 120.570 -0.101 0.000 2.179 79 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 79 I C 2.608 178.636 176.117 -0.149 0.000 1.088 79 I CA 1.460 62.678 61.300 -0.137 0.000 1.357 79 I CB -1.048 36.963 38.000 0.018 0.000 1.051 79 I HN 0.413 nan 8.210 nan 0.000 0.409 80 R N 0.219 120.679 120.500 -0.066 0.000 2.105 80 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 80 R C 2.154 178.399 176.300 -0.092 0.000 1.135 80 R CA 1.853 57.923 56.100 -0.050 0.000 0.967 80 R CB -1.003 29.288 30.300 -0.015 0.000 0.861 80 R HN 0.382 nan 8.270 nan 0.000 0.442 81 T N 2.137 116.615 114.554 -0.127 0.000 2.746 81 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 81 T C 2.051 176.632 174.700 -0.198 0.000 1.039 81 T CA 1.078 63.093 62.100 -0.142 0.000 1.142 81 T CB -0.188 68.586 68.868 -0.158 0.000 0.866 81 T HN 0.124 nan 8.240 nan 0.000 0.444 82 L N 0.596 121.615 121.223 -0.341 0.000 2.093 82 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 82 L C 2.679 179.355 176.870 -0.323 0.000 1.085 82 L CA 1.280 55.819 54.840 -0.502 0.000 0.755 82 L CB -0.511 40.879 42.059 -1.115 0.000 0.904 82 L HN 0.266 nan 8.230 nan 0.000 0.435 83 E N -0.133 119.938 120.200 -0.214 0.000 2.265 83 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 83 E C 1.769 178.390 176.600 0.035 0.000 0.996 83 E CA 0.836 57.261 56.400 0.041 0.000 0.832 83 E CB -0.025 29.708 29.700 0.055 0.000 0.756 83 E HN 0.524 nan 8.360 nan 0.000 0.491 84 N N -0.272 118.415 118.700 -0.022 0.000 2.368 84 N HA -0.057 4.683 4.740 -0.000 0.000 0.176 84 N C 1.320 176.827 175.510 -0.005 0.000 1.021 84 N CA 0.459 53.503 53.050 -0.010 0.000 0.888 84 N CB 0.293 38.764 38.487 -0.026 0.000 0.995 84 N HN 0.186 nan 8.380 nan 0.000 0.437 85 Q N -0.164 119.624 119.800 -0.019 0.000 2.352 85 Q HA 0.290 4.630 4.340 -0.000 0.000 0.212 85 Q C 0.122 176.137 176.000 0.024 0.000 0.888 85 Q CA 0.444 56.242 55.803 -0.009 0.000 0.934 85 Q CB 1.509 30.227 28.738 -0.033 0.000 1.093 85 Q HN 0.268 nan 8.270 nan 0.000 0.523 86 I N 0.702 121.311 120.570 0.064 0.000 2.865 86 I HA 0.293 4.463 4.170 -0.000 0.000 0.302 86 I C -0.738 175.483 176.117 0.173 0.000 1.140 86 I CA -1.148 60.231 61.300 0.132 0.000 1.021 86 I CB 2.214 40.349 38.000 0.224 0.000 1.233 86 I HN -0.064 nan 8.210 nan 0.000 0.427 87 N N 2.173 120.934 118.700 0.102 0.000 2.495 87 N HA 0.699 5.439 4.740 -0.000 0.000 0.280 87 N C 0.114 175.606 175.510 -0.030 0.000 1.168 87 N CA 0.433 53.514 53.050 0.051 0.000 0.978 87 N CB 1.780 40.273 38.487 0.010 0.000 1.191 87 N HN 0.961 nan 8.380 nan 0.000 0.497 88 G N -0.451 108.304 108.800 -0.076 0.000 2.566 88 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.599 88 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.599 88 G C -0.689 174.011 174.900 -0.332 0.000 1.292 88 G CA -0.367 44.589 45.100 -0.240 0.000 0.922 88 G HN 0.713 nan 8.290 nan 0.000 0.514 89 T N -1.859 112.422 114.554 -0.455 0.000 2.952 89 T HA 0.851 5.201 4.350 -0.000 0.000 0.286 89 T C -0.536 173.775 174.700 -0.649 0.000 1.024 89 T CA -0.602 61.310 62.100 -0.312 0.000 1.029 89 T CB 1.997 70.797 68.868 -0.113 0.000 1.094 89 T HN 0.996 nan 8.240 nan 0.000 0.515 90 F N -0.808 119.130 119.950 -0.019 0.000 2.613 90 F HA 0.668 5.195 4.527 -0.000 0.000 0.314 90 F C 0.124 175.922 175.800 -0.002 0.000 1.075 90 F CA -0.908 57.068 58.000 -0.040 0.000 0.945 90 F CB 2.638 41.594 39.000 -0.073 0.000 1.310 90 F HN 0.566 nan 8.300 nan 0.000 0.467 91 T N 3.163 117.825 114.554 0.179 0.000 2.937 91 T HA 0.456 4.806 4.350 -0.000 0.000 0.297 91 T C -1.394 173.366 174.700 0.100 0.000 0.991 91 T CA -0.444 61.736 62.100 0.133 0.000 0.990 91 T CB 1.084 70.007 68.868 0.092 0.000 0.991 91 T HN 0.457 nan 8.240 nan 0.000 0.440 92 L N 3.658 124.959 121.223 0.131 0.000 2.322 92 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 92 L C -0.732 176.292 176.870 0.257 0.000 1.014 92 L CA -0.553 54.364 54.840 0.127 0.000 0.815 92 L CB 1.736 43.828 42.059 0.056 0.000 1.247 92 L HN 0.677 nan 8.230 nan 0.000 0.421 93 Q N 2.268 122.234 119.800 0.276 0.000 2.433 93 Q HA 0.751 5.091 4.340 -0.000 0.000 0.279 93 Q C -0.801 175.443 176.000 0.407 0.000 1.105 93 Q CA -0.811 55.172 55.803 0.301 0.000 0.815 93 Q CB 2.812 31.623 28.738 0.122 0.000 1.403 93 Q HN 0.786 nan 8.270 nan 0.000 0.435 94 G N 0.573 109.558 108.800 0.308 0.000 2.706 94 G HA2 0.600 4.560 3.960 -0.000 0.000 0.297 94 G HA3 0.600 4.560 3.960 -0.000 0.000 0.297 94 G C -2.195 172.681 174.900 -0.040 0.000 1.403 94 G CA -0.446 44.726 45.100 0.121 0.000 0.954 94 G HN 0.372 nan 8.290 nan 0.000 0.500 95 L N 2.342 123.461 121.223 -0.174 0.000 2.427 95 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 95 L C -1.125 175.704 176.870 -0.068 0.000 0.989 95 L CA -0.603 54.195 54.840 -0.071 0.000 0.865 95 L CB 1.098 43.104 42.059 -0.087 0.000 1.209 95 L HN 0.347 nan 8.230 nan 0.000 0.430 96 L N 4.535 125.778 121.223 0.032 0.000 2.346 96 L HA 0.976 5.316 4.340 -0.000 0.000 0.276 96 L C 0.358 177.368 176.870 0.234 0.000 1.006 96 L CA -0.310 54.555 54.840 0.042 0.000 0.817 96 L CB 1.333 43.313 42.059 -0.131 0.000 1.272 96 L HN 0.754 nan 8.230 nan 0.000 0.421 97 G N 1.177 110.116 108.800 0.231 0.000 2.341 97 G HA2 0.511 4.471 3.960 -0.000 0.000 0.299 97 G HA3 0.511 4.471 3.960 -0.000 0.000 0.299 97 G C -1.543 173.496 174.900 0.232 0.000 1.274 97 G CA 0.109 45.395 45.100 0.311 0.000 0.853 97 G HN 0.943 nan 8.290 nan 0.000 0.493 98 C N -1.580 117.845 119.300 0.209 0.000 3.259 98 C HA 0.912 5.372 4.460 -0.000 0.000 0.344 98 C C -1.155 173.912 174.990 0.127 0.000 1.401 98 C CA -0.652 58.460 59.018 0.156 0.000 1.219 98 C CB 1.121 28.957 27.740 0.160 0.000 1.521 98 C HN 1.155 nan 8.230 nan 0.000 0.455 99 E N 0.009 120.268 120.200 0.100 0.000 2.392 99 E HA 0.677 5.027 4.350 -0.000 0.000 0.269 99 E C -1.417 175.225 176.600 0.069 0.000 0.924 99 E CA -0.731 55.718 56.400 0.082 0.000 0.784 99 E CB 2.079 31.820 29.700 0.068 0.000 1.292 99 E HN 0.685 nan 8.360 nan 0.000 0.447 100 L N 1.862 123.122 121.223 0.060 0.000 2.289 100 L HA 0.560 4.900 4.340 -0.000 0.000 0.285 100 L C 0.116 177.010 176.870 0.040 0.000 1.049 100 L CA -0.611 54.259 54.840 0.050 0.000 0.804 100 L CB 1.349 43.436 42.059 0.048 0.000 1.195 100 L HN 0.582 nan 8.230 nan 0.000 0.428 101 A N 4.945 127.786 122.820 0.035 0.000 2.272 101 A HA 0.472 4.792 4.320 -0.000 0.000 0.275 101 A C -1.661 175.937 177.584 0.024 0.000 1.096 101 A CA -1.226 50.828 52.037 0.028 0.000 0.822 101 A CB 0.003 19.018 19.000 0.025 0.000 1.088 101 A HN 0.618 nan 8.150 nan 0.000 0.495 102 P HA -0.161 nan 4.420 nan 0.000 0.217 102 P C 0.407 177.717 177.300 0.016 0.000 1.148 102 P CA 1.725 64.835 63.100 0.017 0.000 0.828 102 P CB 0.008 31.716 31.700 0.014 0.000 0.783 103 D N -2.509 117.900 120.400 0.016 0.000 2.325 103 D HA -0.019 4.621 4.640 -0.000 0.000 0.225 103 D C 0.141 176.451 176.300 0.017 0.000 1.096 103 D CA -0.295 53.714 54.000 0.014 0.000 0.844 103 D CB -1.004 39.803 40.800 0.012 0.000 0.925 103 D HN -0.045 nan 8.370 nan 0.000 0.513 104 N N -0.695 118.017 118.700 0.020 0.000 2.850 104 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 104 N C -0.454 175.072 175.510 0.025 0.000 1.060 104 N CA 0.856 53.920 53.050 0.023 0.000 0.825 104 N CB -1.833 36.665 38.487 0.019 0.000 1.132 104 N HN 0.340 nan 8.380 nan 0.000 0.564 105 S N -0.574 115.141 115.700 0.025 0.000 2.652 105 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 105 S C 0.416 175.037 174.600 0.036 0.000 1.243 105 S CA -0.007 58.209 58.200 0.027 0.000 0.999 105 S CB 1.416 64.629 63.200 0.022 0.000 0.973 105 S HN 0.315 nan 8.310 nan 0.000 0.544 106 S N 2.649 118.374 115.700 0.041 0.000 2.586 106 S HA 0.536 5.006 4.470 -0.000 0.000 0.274 106 S C -0.976 173.655 174.600 0.052 0.000 1.281 106 S CA -0.682 57.550 58.200 0.054 0.000 1.035 106 S CB 0.191 63.432 63.200 0.068 0.000 0.962 106 S HN 0.554 nan 8.310 nan 0.000 0.512 107 L N 5.711 126.971 121.223 0.061 0.000 2.417 107 L HA 0.496 4.836 4.340 -0.000 0.000 0.259 107 L C -2.131 174.783 176.870 0.073 0.000 1.023 107 L CA -1.926 52.947 54.840 0.055 0.000 0.901 107 L CB 0.948 43.037 42.059 0.049 0.000 1.227 107 L HN 0.599 nan 8.230 nan 0.000 0.454 108 P HA 0.384 nan 4.420 nan 0.000 0.274 108 P C -0.573 176.779 177.300 0.088 0.000 1.256 108 P CA -0.115 63.043 63.100 0.097 0.000 0.795 108 P CB 1.411 33.172 31.700 0.102 0.000 1.038 109 T N -0.507 114.108 114.554 0.102 0.000 3.295 109 T HA 0.608 4.958 4.350 -0.000 0.000 0.331 109 T C -1.375 173.373 174.700 0.079 0.000 1.142 109 T CA -0.274 61.875 62.100 0.082 0.000 1.078 109 T CB 1.165 70.079 68.868 0.077 0.000 1.150 109 T HN 0.511 nan 8.240 nan 0.000 0.465 110 A N 2.815 125.674 122.820 0.064 0.000 2.626 110 A HA 0.674 4.994 4.320 -0.000 0.000 0.293 110 A C -1.096 176.468 177.584 -0.034 0.000 1.111 110 A CA -0.551 51.500 52.037 0.023 0.000 0.874 110 A CB 0.533 19.663 19.000 0.216 0.000 1.451 110 A HN 0.662 nan 8.150 nan 0.000 0.396 111 V N 1.255 121.025 119.914 -0.241 0.000 2.823 111 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 111 V C -0.845 174.975 176.094 -0.457 0.000 1.072 111 V CA -0.736 61.459 62.300 -0.175 0.000 0.937 111 V CB 1.815 33.620 31.823 -0.030 0.000 1.013 111 V HN 0.670 nan 8.190 nan 0.000 0.430 112 F N 1.065 121.087 119.950 0.119 0.000 2.563 112 F HA 0.903 5.430 4.527 -0.000 0.000 0.316 112 F C 0.276 176.224 175.800 0.246 0.000 1.076 112 F CA -0.643 57.447 58.000 0.149 0.000 0.921 112 F CB 2.252 41.284 39.000 0.053 0.000 1.209 112 F HN 0.681 nan 8.300 nan 0.000 0.462 113 A N 2.131 125.251 122.820 0.499 0.000 2.475 113 A HA 0.854 5.174 4.320 -0.000 0.000 0.301 113 A C -2.270 175.413 177.584 0.164 0.000 1.059 113 A CA -0.673 51.594 52.037 0.383 0.000 0.710 113 A CB 1.818 20.917 19.000 0.165 0.000 1.288 113 A HN 0.705 nan 8.150 nan 0.000 0.408 114 L N 1.489 122.601 121.223 -0.185 0.000 2.362 114 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 114 L C -0.053 176.677 176.870 -0.234 0.000 0.998 114 L CA 0.086 54.687 54.840 -0.400 0.000 0.820 114 L CB 1.094 42.558 42.059 -0.991 0.000 1.270 114 L HN 0.759 nan 8.230 nan 0.000 0.415 115 N N 3.984 122.611 118.700 -0.122 0.000 2.696 115 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 115 N C 0.880 176.337 175.510 -0.090 0.000 1.090 115 N CA 1.555 54.545 53.050 -0.099 0.000 0.716 115 N CB -1.195 37.207 38.487 -0.141 0.000 1.020 115 N HN 1.208 nan 8.380 nan 0.000 0.548 116 G N -1.829 106.935 108.800 -0.060 0.000 2.195 116 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.224 116 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.224 116 G C -0.397 174.476 174.900 -0.044 0.000 0.990 116 G CA 0.286 45.361 45.100 -0.041 0.000 0.639 116 G HN 0.550 nan 8.290 nan 0.000 0.514 117 E N 0.501 120.654 120.200 -0.078 0.000 2.266 117 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 117 E C -0.420 176.182 176.600 0.004 0.000 0.879 117 E CA -0.938 55.422 56.400 -0.065 0.000 0.762 117 E CB 2.108 31.714 29.700 -0.156 0.000 1.199 117 E HN 0.344 nan 8.360 nan 0.000 0.422 118 E N 1.997 122.242 120.200 0.076 0.000 2.465 118 E HA -0.035 4.315 4.350 -0.000 0.000 0.260 118 E C -0.540 176.207 176.600 0.245 0.000 0.980 118 E CA 0.223 56.730 56.400 0.178 0.000 0.927 118 E CB 0.286 30.077 29.700 0.153 0.000 0.934 118 E HN 0.597 nan 8.360 nan 0.000 0.459 119 F N 3.691 123.671 119.950 0.050 0.000 2.974 119 F HA 0.400 4.926 4.527 -0.000 0.000 0.357 119 F C -0.779 175.140 175.800 0.198 0.000 1.114 119 F CA -0.691 57.358 58.000 0.081 0.000 1.099 119 F CB 0.263 39.176 39.000 -0.145 0.000 1.205 119 F HN 0.397 nan 8.300 nan 0.000 0.535 120 M N 0.900 120.351 119.600 -0.249 0.000 2.562 120 M HA 0.537 5.017 4.480 -0.000 0.000 0.281 120 M C -1.777 174.628 176.300 0.174 0.000 1.195 120 M CA -0.356 54.792 55.300 -0.253 0.000 0.888 120 M CB 2.401 34.476 32.600 -0.874 0.000 1.731 120 M HN 0.136 nan 8.290 nan 0.000 0.493 121 R N 1.202 121.869 120.500 0.277 0.000 2.799 121 R HA 0.781 5.121 4.340 -0.000 0.000 0.270 121 R C -2.203 174.406 176.300 0.515 0.000 1.010 121 R CA -0.549 55.779 56.100 0.379 0.000 0.916 121 R CB 2.363 32.781 30.300 0.197 0.000 1.228 121 R HN 0.629 nan 8.270 nan 0.000 0.469 122 F N 1.320 121.436 119.950 0.278 0.000 2.561 122 F HA 0.448 4.975 4.527 -0.000 0.000 0.313 122 F C -1.359 174.431 175.800 -0.017 0.000 1.126 122 F CA -0.749 57.301 58.000 0.083 0.000 0.918 122 F CB 1.823 40.931 39.000 0.181 0.000 1.199 122 F HN 0.320 nan 8.300 nan 0.000 0.444 123 N N 7.516 125.708 118.700 -0.846 0.000 2.469 123 N HA 0.399 5.139 4.740 -0.000 0.000 0.253 123 N C -2.172 172.747 175.510 -0.984 0.000 0.970 123 N CA -2.659 50.019 53.050 -0.620 0.000 0.940 123 N CB 2.072 40.320 38.487 -0.398 0.000 1.128 123 N HN 0.327 nan 8.380 nan 0.000 0.503 124 P HA -0.050 nan 4.420 nan 0.000 0.222 124 P C 0.737 177.916 177.300 -0.202 0.000 1.153 124 P CA 0.861 63.807 63.100 -0.256 0.000 0.798 124 P CB 0.540 32.293 31.700 0.089 0.000 0.796 125 R N -0.089 120.303 120.500 -0.180 0.000 2.235 125 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 125 R C 1.928 178.137 176.300 -0.152 0.000 1.059 125 R CA 1.845 57.871 56.100 -0.122 0.000 0.997 125 R CB -1.050 29.198 30.300 -0.087 0.000 0.884 125 R HN 0.372 nan 8.270 nan 0.000 0.462 126 T N -4.777 109.631 114.554 -0.243 0.000 2.955 126 T HA 0.208 4.558 4.350 -0.000 0.000 0.251 126 T C 1.242 175.773 174.700 -0.282 0.000 1.002 126 T CA 0.549 62.516 62.100 -0.220 0.000 0.970 126 T CB 0.878 69.625 68.868 -0.202 0.000 1.091 126 T HN 0.282 nan 8.240 nan 0.000 0.495 127 G N 1.312 109.822 108.800 -0.484 0.000 2.160 127 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.244 127 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.244 127 G C -0.256 174.305 174.900 -0.565 0.000 1.022 127 G CA 0.100 44.894 45.100 -0.509 0.000 0.741 127 G HN 0.782 nan 8.290 nan 0.000 0.508 128 N N -1.019 117.259 118.700 -0.703 0.000 2.272 128 N HA 0.649 5.389 4.740 -0.000 0.000 0.305 128 N C -0.338 174.955 175.510 -0.362 0.000 1.103 128 N CA -0.853 51.953 53.050 -0.406 0.000 0.791 128 N CB 1.169 39.550 38.487 -0.177 0.000 1.356 128 N HN 0.176 nan 8.380 nan 0.000 0.486 129 W N 1.533 122.909 121.300 0.126 0.000 2.469 129 W HA 0.423 5.083 4.660 -0.000 0.000 0.320 129 W C 0.192 176.726 176.519 0.025 0.000 1.086 129 W CA -0.559 56.873 57.345 0.145 0.000 1.211 129 W CB 1.311 30.849 29.460 0.130 0.000 1.298 129 W HN 0.510 nan 8.180 nan 0.000 0.525 130 S N 1.920 117.746 115.700 0.210 0.000 2.740 130 S HA 1.000 5.470 4.470 -0.000 0.000 0.300 130 S C -0.293 174.350 174.600 0.070 0.000 1.147 130 S CA -0.221 58.039 58.200 0.102 0.000 0.871 130 S CB 2.624 65.859 63.200 0.058 0.000 1.173 130 S HN 1.000 nan 8.310 nan 0.000 0.510 131 G N 0.121 108.954 108.800 0.054 0.000 2.347 131 G HA2 0.332 4.292 3.960 -0.000 0.000 0.321 131 G HA3 0.332 4.292 3.960 -0.000 0.000 0.321 131 G C -1.729 173.202 174.900 0.052 0.000 1.412 131 G CA -0.373 44.776 45.100 0.082 0.000 0.990 131 G HN 0.952 nan 8.290 nan 0.000 0.637 132 E N -0.478 119.739 120.200 0.028 0.000 3.786 132 E HA 0.466 4.815 4.350 -0.000 0.000 0.215 132 E C -1.341 174.960 176.600 -0.497 0.000 1.188 132 E CA -0.575 55.689 56.400 -0.227 0.000 1.248 132 E CB 0.773 30.258 29.700 -0.358 0.000 1.260 132 E HN 0.445 nan 8.360 nan 0.000 0.426 133 W N 0.161 121.500 121.300 0.065 0.000 3.167 133 W HA 0.293 4.953 4.660 -0.000 0.000 0.324 133 W C -2.099 174.454 176.519 0.057 0.000 1.230 133 W CA -2.017 55.374 57.345 0.078 0.000 1.184 133 W CB 0.980 30.523 29.460 0.139 0.000 1.414 133 W HN -0.059 nan 8.180 nan 0.000 0.551 134 P HA -0.253 nan 4.420 nan 0.000 0.216 134 P C 1.223 178.597 177.300 0.123 0.000 1.150 134 P CA 2.064 65.251 63.100 0.145 0.000 0.843 134 P CB 0.308 32.080 31.700 0.119 0.000 0.787 135 E N -1.097 119.204 120.200 0.170 0.000 2.208 135 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 135 E C 1.608 178.337 176.600 0.214 0.000 0.988 135 E CA 1.169 57.629 56.400 0.099 0.000 0.828 135 E CB -1.649 28.028 29.700 -0.039 0.000 0.763 135 E HN 0.260 nan 8.360 nan 0.000 0.478 136 T N 1.724 116.468 114.554 0.316 0.000 2.881 136 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 136 T C 1.214 175.889 174.700 -0.041 0.000 1.068 136 T CA 1.510 63.673 62.100 0.106 0.000 1.131 136 T CB -0.089 68.856 68.868 0.128 0.000 0.871 136 T HN 0.089 nan 8.240 nan 0.000 0.479 137 D N 0.782 121.182 120.400 -0.000 0.000 2.120 137 D HA 0.115 4.755 4.640 -0.000 0.000 0.202 137 D C 2.151 178.390 176.300 -0.102 0.000 0.972 137 D CA 0.462 54.436 54.000 -0.043 0.000 0.837 137 D CB -0.273 40.520 40.800 -0.012 0.000 0.989 137 D HN 0.313 nan 8.370 nan 0.000 0.469 138 I N 0.478 120.988 120.570 -0.100 0.000 2.118 138 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 138 I C 2.392 178.349 176.117 -0.267 0.000 1.070 138 I CA 0.884 62.092 61.300 -0.153 0.000 1.327 138 I CB -0.335 37.575 38.000 -0.150 0.000 1.034 138 I HN -0.088 nan 8.210 nan 0.000 0.405 139 V N 0.978 120.671 119.914 -0.368 0.000 2.244 139 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 139 V C 2.659 178.246 176.094 -0.846 0.000 1.042 139 V CA 2.180 64.053 62.300 -0.711 0.000 1.006 139 V CB -1.497 29.824 31.823 -0.837 0.000 0.641 139 V HN 0.567 nan 8.190 nan 0.000 0.446 140 G N 0.336 108.733 108.800 -0.671 0.000 2.503 140 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 140 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 140 G C 1.439 176.173 174.900 -0.277 0.000 1.131 140 G CA 1.349 46.144 45.100 -0.509 0.000 0.756 140 G HN 0.512 nan 8.290 nan 0.000 0.572 141 N N 0.018 118.591 118.700 -0.212 0.000 2.171 141 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 141 N C 2.096 177.548 175.510 -0.095 0.000 1.021 141 N CA 1.023 54.012 53.050 -0.102 0.000 0.854 141 N CB -0.477 37.961 38.487 -0.082 0.000 0.994 141 N HN 0.340 nan 8.380 nan 0.000 0.426 142 L N -0.171 120.949 121.223 -0.171 0.000 2.042 142 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 142 L C 1.616 178.508 176.870 0.036 0.000 1.076 142 L CA 1.498 56.282 54.840 -0.093 0.000 0.749 142 L CB -0.598 41.368 42.059 -0.155 0.000 0.893 142 L HN 0.149 nan 8.230 nan 0.000 0.432 143 W N -0.675 120.421 121.300 -0.339 0.000 2.611 143 W HA 0.010 4.670 4.660 0.000 0.000 0.251 143 W C 2.160 178.550 176.519 -0.214 0.000 1.265 143 W CA 0.505 57.586 57.345 -0.440 0.000 1.295 143 W CB -0.711 28.142 29.460 -1.010 0.000 1.129 143 W HN 0.237 nan 8.180 nan 0.000 0.630 144 M N -0.437 119.236 119.600 0.122 0.000 2.431 144 M HA 0.027 4.507 4.480 -0.000 0.000 0.237 144 M C 1.604 177.983 176.300 0.132 0.000 1.130 144 M CA 0.461 55.892 55.300 0.218 0.000 1.002 144 M CB 0.121 32.856 32.600 0.225 0.000 1.524 144 M HN -0.269 nan 8.290 nan 0.000 0.482 145 K N -0.027 120.424 120.400 0.086 0.000 2.362 145 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 145 K C 0.090 176.725 176.600 0.058 0.000 1.046 145 K CA 0.788 57.109 56.287 0.057 0.000 0.952 145 K CB 0.262 32.783 32.500 0.035 0.000 0.753 145 K HN 0.149 nan 8.250 nan 0.000 0.466 146 Q N -0.919 118.925 119.800 0.073 0.000 2.337 146 Q HA 0.174 4.514 4.340 -0.000 0.000 0.260 146 Q C -2.256 173.796 176.000 0.087 0.000 0.982 146 Q CA -1.870 53.969 55.803 0.060 0.000 0.734 146 Q CB 1.783 30.540 28.738 0.033 0.000 1.272 146 Q HN -0.178 nan 8.270 nan 0.000 0.461 147 P HA -0.229 nan 4.420 nan 0.000 0.219 147 P C 0.573 177.918 177.300 0.075 0.000 1.144 147 P CA 1.074 64.226 63.100 0.087 0.000 0.806 147 P CB 0.497 32.233 31.700 0.059 0.000 0.771 148 E N -0.751 119.480 120.200 0.053 0.000 2.150 148 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 148 E C 1.988 178.612 176.600 0.041 0.000 0.985 148 E CA 1.093 57.514 56.400 0.036 0.000 0.814 148 E CB -0.439 29.271 29.700 0.016 0.000 0.752 148 E HN 0.164 nan 8.360 nan 0.000 0.466 149 A N 1.732 124.587 122.820 0.058 0.000 1.851 149 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 149 A C 2.474 180.126 177.584 0.112 0.000 1.195 149 A CA 2.425 54.497 52.037 0.058 0.000 0.622 149 A CB -0.891 18.154 19.000 0.075 0.000 0.831 149 A HN 0.292 nan 8.150 nan 0.000 0.444 150 A N -0.621 122.323 122.820 0.207 0.000 1.917 150 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 150 A C 2.278 179.921 177.584 0.098 0.000 1.182 150 A CA 1.899 54.002 52.037 0.110 0.000 0.633 150 A CB -0.537 18.511 19.000 0.080 0.000 0.819 150 A HN 0.568 nan 8.150 nan 0.000 0.448 151 R N -0.620 119.925 120.500 0.076 0.000 2.073 151 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 151 R C 2.300 178.634 176.300 0.057 0.000 1.134 151 R CA 1.796 57.932 56.100 0.060 0.000 0.952 151 R CB -0.252 30.072 30.300 0.040 0.000 0.850 151 R HN 0.524 nan 8.270 nan 0.000 0.433 152 K N 0.205 120.627 120.400 0.037 0.000 2.057 152 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 152 K C 2.021 178.649 176.600 0.047 0.000 1.049 152 K CA 1.093 57.399 56.287 0.032 0.000 0.931 152 K CB 0.065 32.568 32.500 0.005 0.000 0.714 152 K HN 0.085 nan 8.250 nan 0.000 0.440 153 E N 0.491 120.681 120.200 -0.018 0.000 2.085 153 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 153 E C 2.142 178.790 176.600 0.081 0.000 0.994 153 E CA 1.057 57.392 56.400 -0.108 0.000 0.801 153 E CB -0.179 29.240 29.700 -0.468 0.000 0.743 153 E HN 0.123 nan 8.360 nan 0.000 0.453 154 S N 0.598 116.410 115.700 0.186 0.000 2.368 154 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 154 S C 1.906 176.601 174.600 0.158 0.000 1.030 154 S CA 1.073 59.411 58.200 0.229 0.000 0.999 154 S CB -0.047 63.250 63.200 0.162 0.000 0.844 154 S HN 0.311 nan 8.310 nan 0.000 0.459 155 E N -0.315 119.958 120.200 0.123 0.000 2.107 155 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 155 E C 1.799 178.473 176.600 0.122 0.000 0.982 155 E CA 0.690 57.145 56.400 0.092 0.000 0.809 155 E CB -0.150 29.581 29.700 0.053 0.000 0.756 155 E HN 0.491 nan 8.360 nan 0.000 0.459 156 F N 1.295 121.237 119.950 -0.012 0.000 2.095 156 F HA -0.202 4.325 4.527 0.000 0.000 0.298 156 F C 1.811 177.611 175.800 0.000 0.000 1.104 156 F CA 1.452 59.429 58.000 -0.039 0.000 1.232 156 F CB -0.215 38.727 39.000 -0.097 0.000 0.987 156 F HN -0.001 nan 8.300 nan 0.000 0.475 157 L N -0.750 120.711 121.223 0.396 0.000 2.095 157 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 157 L C 2.255 179.234 176.870 0.181 0.000 1.080 157 L CA 0.947 55.967 54.840 0.301 0.000 0.759 157 L CB -0.544 41.665 42.059 0.249 0.000 0.914 157 L HN 0.123 nan 8.230 nan 0.000 0.439 158 L N -1.675 119.629 121.223 0.135 0.000 2.446 158 L HA 0.031 4.371 4.340 -0.000 0.000 0.219 158 L C 1.856 178.762 176.870 0.060 0.000 1.116 158 L CA 0.500 55.392 54.840 0.086 0.000 0.844 158 L CB -0.188 41.911 42.059 0.067 0.000 0.970 158 L HN 0.229 nan 8.230 nan 0.000 0.457 159 T N -2.124 112.460 114.554 0.050 0.000 3.286 159 T HA 0.015 4.365 4.350 -0.000 0.000 0.237 159 T C 1.932 176.632 174.700 -0.001 0.000 0.969 159 T CA 0.628 62.741 62.100 0.021 0.000 1.298 159 T CB 0.094 68.967 68.868 0.009 0.000 1.053 159 T HN 0.065 nan 8.240 nan 0.000 0.402 160 S N 1.474 117.145 115.700 -0.048 0.000 2.365 160 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 160 S C 2.356 176.912 174.600 -0.073 0.000 1.039 160 S CA 1.186 59.319 58.200 -0.111 0.000 1.033 160 S CB -1.012 62.011 63.200 -0.294 0.000 0.887 160 S HN 0.510 nan 8.310 nan 0.000 0.447 161 C N 2.787 122.065 119.300 -0.037 0.000 2.388 161 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 161 C C -0.032 175.008 174.990 0.084 0.000 1.210 161 C CA 1.419 60.486 59.018 0.080 0.000 1.743 161 C CB -1.650 26.200 27.740 0.184 0.000 2.047 161 C HN 0.491 nan 8.230 nan 0.000 0.458 162 P HA -0.114 nan 4.420 nan 0.000 0.220 162 P C 1.162 178.482 177.300 0.032 0.000 1.148 162 P CA 1.521 64.655 63.100 0.057 0.000 0.803 162 P CB -0.172 31.558 31.700 0.051 0.000 0.782 163 E N 0.228 120.440 120.200 0.019 0.000 2.017 163 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 163 E C 2.348 178.934 176.600 -0.025 0.000 0.997 163 E CA 1.158 57.560 56.400 0.003 0.000 0.804 163 E CB -0.141 29.564 29.700 0.009 0.000 0.757 163 E HN 0.095 nan 8.360 nan 0.000 0.448 164 R N 0.141 120.637 120.500 -0.007 0.000 2.091 164 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 164 R C 2.503 178.756 176.300 -0.078 0.000 1.136 164 R CA 1.118 57.191 56.100 -0.046 0.000 0.959 164 R CB -0.606 29.757 30.300 0.105 0.000 0.856 164 R HN 0.209 nan 8.270 nan 0.000 0.437 165 L N 1.071 122.317 121.223 0.037 0.000 2.042 165 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 165 L C 2.084 178.969 176.870 0.025 0.000 1.076 165 L CA 1.528 56.409 54.840 0.068 0.000 0.749 165 L CB -0.616 41.493 42.059 0.083 0.000 0.893 165 L HN 0.087 nan 8.230 nan 0.000 0.432 166 L N -0.198 121.021 121.223 -0.007 0.000 2.083 166 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 166 L C 2.419 179.252 176.870 -0.063 0.000 1.083 166 L CA 1.926 56.757 54.840 -0.015 0.000 0.752 166 L CB -1.552 40.499 42.059 -0.013 0.000 0.899 166 L HN 0.367 nan 8.230 nan 0.000 0.433 167 G N -1.809 106.896 108.800 -0.158 0.000 2.421 167 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 167 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 167 G C 1.486 176.219 174.900 -0.279 0.000 1.171 167 G CA 0.775 45.708 45.100 -0.278 0.000 0.775 167 G HN 0.493 nan 8.290 nan 0.000 0.543 168 H N -0.343 118.666 119.070 -0.103 0.000 2.457 168 H HA 0.060 4.616 4.556 -0.000 0.000 0.294 168 H C 2.516 177.888 175.328 0.073 0.000 1.064 168 H CA 0.508 56.544 56.048 -0.020 0.000 1.330 168 H CB -0.114 29.567 29.762 -0.135 0.000 1.395 168 H HN 0.142 nan 8.280 nan 0.000 0.541 169 L N 1.059 122.359 121.223 0.127 0.000 2.201 169 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 169 L C 2.243 179.158 176.870 0.075 0.000 1.105 169 L CA 1.308 56.214 54.840 0.110 0.000 0.775 169 L CB -0.626 41.477 42.059 0.073 0.000 0.913 169 L HN 0.295 nan 8.230 nan 0.000 0.440 170 E N -0.851 119.370 120.200 0.036 0.000 2.038 170 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 170 E C 2.146 178.753 176.600 0.012 0.000 0.967 170 E CA 0.252 56.658 56.400 0.010 0.000 0.816 170 E CB 0.192 29.877 29.700 -0.025 0.000 0.784 170 E HN 0.312 nan 8.360 nan 0.000 0.456 171 R N -0.537 119.964 120.500 0.001 0.000 2.193 171 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 171 R C 1.619 177.944 176.300 0.042 0.000 1.055 171 R CA 0.941 57.044 56.100 0.005 0.000 0.995 171 R CB 0.202 30.482 30.300 -0.035 0.000 0.893 171 R HN 0.063 nan 8.270 nan 0.000 0.459 172 G N 0.212 109.084 108.800 0.121 0.000 3.690 172 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.283 172 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.283 172 G C 0.857 175.787 174.900 0.050 0.000 1.057 172 G CA -0.538 44.599 45.100 0.061 0.000 0.821 172 G HN 0.119 nan 8.290 nan 0.000 0.526 173 R N 0.071 120.607 120.500 0.059 0.000 2.133 173 R HA -0.162 4.178 4.340 -0.000 0.000 0.247 173 R C 2.189 178.517 176.300 0.045 0.000 1.151 173 R CA 1.830 57.969 56.100 0.065 0.000 0.971 173 R CB -0.135 30.192 30.300 0.045 0.000 0.866 173 R HN 0.436 nan 8.270 nan 0.000 0.447 174 Q N -0.155 119.638 119.800 -0.012 0.000 2.079 174 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 174 Q C 1.383 177.362 176.000 -0.034 0.000 0.974 174 Q CA 1.551 57.335 55.803 -0.031 0.000 0.840 174 Q CB 0.051 28.737 28.738 -0.087 0.000 0.898 174 Q HN 0.435 nan 8.270 nan 0.000 0.430 175 N N 0.313 118.941 118.700 -0.121 0.000 2.106 175 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 175 N C 1.573 177.167 175.510 0.140 0.000 1.029 175 N CA 0.776 53.740 53.050 -0.143 0.000 0.848 175 N CB -0.291 37.883 38.487 -0.521 0.000 1.007 175 N HN 0.147 nan 8.380 nan 0.000 0.423 176 L N 1.112 122.454 121.223 0.198 0.000 2.362 176 L HA -0.030 4.310 4.340 -0.000 0.000 0.219 176 L C 1.350 178.394 176.870 0.290 0.000 1.134 176 L CA 1.330 56.349 54.840 0.298 0.000 0.807 176 L CB -0.637 41.584 42.059 0.270 0.000 0.927 176 L HN 0.172 nan 8.230 nan 0.000 0.447 177 E N -2.426 117.919 120.200 0.242 0.000 2.476 177 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 177 E C -0.202 176.588 176.600 0.316 0.000 1.029 177 E CA -0.464 56.074 56.400 0.230 0.000 0.896 177 E CB 0.180 29.968 29.700 0.147 0.000 1.012 177 E HN 0.262 nan 8.360 nan 0.000 0.475 178 W N 2.305 123.700 121.300 0.159 0.000 2.347 178 W HA 0.052 4.712 4.660 -0.000 0.000 0.333 178 W C -0.636 176.086 176.519 0.339 0.000 1.383 178 W CA -0.198 57.248 57.345 0.167 0.000 1.283 178 W CB 0.187 29.653 29.460 0.010 0.000 1.253 178 W HN -0.284 nan 8.180 nan 0.000 0.563 179 K N 4.955 125.579 120.400 0.374 0.000 2.613 179 K HA 0.173 4.493 4.320 -0.000 0.000 0.248 179 K C -1.063 175.654 176.600 0.195 0.000 0.959 179 K CA -0.547 55.844 56.287 0.173 0.000 0.855 179 K CB 1.681 34.268 32.500 0.145 0.000 1.143 179 K HN 0.450 nan 8.250 nan 0.000 0.437 180 E N 4.761 125.028 120.200 0.111 0.000 2.199 180 E HA 0.365 4.715 4.350 -0.000 0.000 0.265 180 E C -2.564 174.121 176.600 0.142 0.000 0.882 180 E CA -2.465 54.044 56.400 0.182 0.000 0.759 180 E CB 1.516 31.353 29.700 0.228 0.000 1.148 180 E HN 0.214 nan 8.360 nan 0.000 0.412 181 P HA 0.227 nan 4.420 nan 0.000 0.278 181 P C -2.642 174.628 177.300 -0.050 0.000 1.238 181 P CA -1.560 61.515 63.100 -0.041 0.000 0.794 181 P CB 0.681 32.400 31.700 0.032 0.000 0.955 182 P HA 0.159 nan 4.420 nan 0.000 0.284 182 P C -0.420 176.916 177.300 0.060 0.000 1.253 182 P CA -0.235 62.876 63.100 0.018 0.000 0.800 182 P CB 0.692 32.314 31.700 -0.131 0.000 0.961 183 S N 3.089 118.887 115.700 0.163 0.000 2.489 183 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 183 S C 0.378 175.115 174.600 0.228 0.000 1.230 183 S CA -0.402 57.879 58.200 0.136 0.000 1.053 183 S CB -0.104 63.148 63.200 0.087 0.000 0.955 183 S HN 0.331 nan 8.310 nan 0.000 0.488 184 M N 3.791 123.479 119.600 0.147 0.000 2.537 184 M HA 0.589 5.069 4.480 -0.000 0.000 0.324 184 M C -0.175 176.237 176.300 0.187 0.000 1.187 184 M CA -0.502 54.907 55.300 0.181 0.000 0.993 184 M CB 1.259 33.913 32.600 0.090 0.000 1.666 184 M HN 0.412 nan 8.290 nan 0.000 0.461 185 R N 1.768 122.416 120.500 0.246 0.000 2.584 185 R HA 0.653 4.993 4.340 -0.000 0.000 0.276 185 R C -1.877 174.538 176.300 0.191 0.000 1.046 185 R CA -0.832 55.395 56.100 0.211 0.000 0.906 185 R CB 2.321 32.787 30.300 0.276 0.000 1.215 185 R HN 0.634 nan 8.270 nan 0.000 0.449 186 L N 1.942 123.250 121.223 0.141 0.000 2.362 186 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 186 L C -1.015 175.917 176.870 0.104 0.000 0.998 186 L CA -0.078 54.843 54.840 0.135 0.000 0.820 186 L CB 1.342 43.476 42.059 0.125 0.000 1.270 186 L HN 0.452 nan 8.230 nan 0.000 0.415 187 K N 3.774 124.233 120.400 0.100 0.000 2.508 187 K HA 0.888 5.208 4.320 -0.000 0.000 0.260 187 K C -1.467 175.159 176.600 0.042 0.000 0.949 187 K CA -0.925 55.402 56.287 0.067 0.000 0.834 187 K CB 2.348 34.891 32.500 0.071 0.000 1.365 187 K HN 0.656 nan 8.250 nan 0.000 0.437 188 A N 1.767 124.602 122.820 0.025 0.000 2.356 188 A HA 0.839 5.159 4.320 -0.000 0.000 0.323 188 A C -0.759 176.827 177.584 0.003 0.000 1.119 188 A CA -0.723 51.316 52.037 0.002 0.000 0.790 188 A CB 1.186 20.188 19.000 0.002 0.000 1.273 188 A HN 0.881 nan 8.150 nan 0.000 0.452 189 R N 0.528 121.020 120.500 -0.013 0.000 2.692 189 R HA 0.599 4.939 4.340 -0.000 0.000 0.269 189 R C -3.358 172.929 176.300 -0.022 0.000 1.030 189 R CA -1.629 54.464 56.100 -0.012 0.000 0.882 189 R CB 0.827 31.120 30.300 -0.011 0.000 1.250 189 R HN 0.364 nan 8.270 nan 0.000 0.465 190 P HA 0.124 nan 4.420 nan 0.000 0.266 190 P C -0.448 176.837 177.300 -0.026 0.000 1.195 190 P CA 0.216 63.304 63.100 -0.020 0.000 0.768 190 P CB 0.989 32.680 31.700 -0.014 0.000 0.838 191 G N 1.871 110.653 108.800 -0.030 0.000 3.211 191 G HA2 0.247 4.207 3.960 -0.000 0.000 0.167 191 G HA3 0.247 4.207 3.960 -0.000 0.000 0.167 191 G C -0.101 174.784 174.900 -0.025 0.000 1.212 191 G CA -0.677 44.403 45.100 -0.032 0.000 0.928 191 G HN 0.461 nan 8.290 nan 0.000 0.607 192 N N -0.243 118.442 118.700 -0.026 0.000 2.255 192 N HA 0.113 4.853 4.740 -0.000 0.000 0.253 192 N C 0.120 175.620 175.510 -0.017 0.000 1.313 192 N CA -0.048 52.990 53.050 -0.020 0.000 0.912 192 N CB 0.139 38.615 38.487 -0.019 0.000 1.145 192 N HN 0.268 nan 8.380 nan 0.000 0.511 193 S N -0.001 115.691 115.700 -0.013 0.000 2.670 193 S HA 0.115 4.585 4.470 -0.000 0.000 0.308 193 S C 1.071 175.664 174.600 -0.011 0.000 1.232 193 S CA 0.664 58.857 58.200 -0.011 0.000 1.126 193 S CB -0.446 62.750 63.200 -0.008 0.000 0.897 193 S HN 0.826 nan 8.310 nan 0.000 0.508 194 G N 3.112 111.905 108.800 -0.011 0.000 2.153 194 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 194 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 194 G C 0.151 175.042 174.900 -0.015 0.000 0.994 194 G CA 0.262 45.356 45.100 -0.010 0.000 0.698 194 G HN 0.692 nan 8.290 nan 0.000 0.521 195 S N -1.266 114.421 115.700 -0.023 0.000 2.671 195 S HA 0.882 5.352 4.470 -0.000 0.000 0.299 195 S C -0.160 174.414 174.600 -0.043 0.000 1.116 195 S CA -0.082 58.097 58.200 -0.035 0.000 0.912 195 S CB 2.235 65.411 63.200 -0.041 0.000 1.130 195 S HN 0.513 nan 8.310 nan 0.000 0.501 196 S N 0.492 116.153 115.700 -0.064 0.000 2.570 196 S HA 0.705 5.175 4.470 -0.000 0.000 0.286 196 S C -1.378 173.159 174.600 -0.106 0.000 1.099 196 S CA -0.510 57.647 58.200 -0.071 0.000 0.913 196 S CB 1.612 64.771 63.200 -0.068 0.000 1.085 196 S HN 0.423 nan 8.310 nan 0.000 0.480 197 V N 3.642 123.500 119.914 -0.093 0.000 2.448 197 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 197 V C -0.708 175.321 176.094 -0.108 0.000 1.025 197 V CA -0.591 61.642 62.300 -0.111 0.000 0.859 197 V CB 1.389 33.168 31.823 -0.074 0.000 0.988 197 V HN 0.692 nan 8.190 nan 0.000 0.431 198 L N 4.192 125.316 121.223 -0.166 0.000 2.309 198 L HA 0.650 4.990 4.340 -0.000 0.000 0.282 198 L C 0.025 176.892 176.870 -0.005 0.000 1.036 198 L CA -0.221 54.556 54.840 -0.106 0.000 0.806 198 L CB 1.808 43.741 42.059 -0.211 0.000 1.220 198 L HN 0.553 nan 8.230 nan 0.000 0.429 199 T N 1.178 115.781 114.554 0.082 0.000 2.809 199 T HA 0.202 4.552 4.350 -0.000 0.000 0.284 199 T C -0.751 174.057 174.700 0.179 0.000 0.992 199 T CA -0.332 61.845 62.100 0.129 0.000 0.957 199 T CB 1.310 70.225 68.868 0.077 0.000 0.942 199 T HN 0.576 nan 8.240 nan 0.000 0.439 200 c N 4.319 123.029 118.600 0.183 0.000 2.255 200 c HA 0.829 5.399 4.570 -0.000 0.000 0.326 200 c C 0.456 174.639 174.090 0.155 0.000 1.258 200 c CA -0.280 56.130 56.329 0.135 0.000 1.676 200 c CB -1.738 40.753 42.510 -0.031 0.000 2.314 200 c HN 1.007 nan 8.230 nan 0.000 0.509 201 A N 4.655 127.607 122.820 0.220 0.000 2.342 201 A HA 0.882 5.202 4.320 -0.000 0.000 0.323 201 A C -0.471 177.188 177.584 0.123 0.000 1.125 201 A CA -0.300 51.830 52.037 0.155 0.000 0.785 201 A CB 1.128 20.157 19.000 0.049 0.000 1.221 201 A HN 1.483 nan 8.150 nan 0.000 0.463 202 A N 1.766 124.583 122.820 -0.006 0.000 2.318 202 A HA 0.805 5.125 4.320 -0.000 0.000 0.317 202 A C -1.145 176.345 177.584 -0.157 0.000 1.159 202 A CA -0.354 51.724 52.037 0.068 0.000 0.799 202 A CB 0.298 19.347 19.000 0.082 0.000 1.194 202 A HN 0.656 nan 8.150 nan 0.000 0.479 203 F N 0.986 120.977 119.950 0.069 0.000 2.480 203 F HA 0.494 5.021 4.527 0.000 0.000 0.329 203 F C 1.064 176.929 175.800 0.109 0.000 1.091 203 F CA -0.465 57.561 58.000 0.043 0.000 0.972 203 F CB 1.786 40.831 39.000 0.074 0.000 1.150 203 F HN 0.646 nan 8.300 nan 0.000 0.467 204 S N 2.063 117.890 115.700 0.212 0.000 3.310 204 S HA -0.204 4.266 4.470 -0.000 0.000 0.381 204 S C -0.684 173.990 174.600 0.123 0.000 0.908 204 S CA 0.470 58.744 58.200 0.123 0.000 1.333 204 S CB -2.192 61.125 63.200 0.194 0.000 0.931 204 S HN 0.625 nan 8.310 nan 0.000 0.570 205 F N -1.301 118.706 119.950 0.095 0.000 2.611 205 F HA 0.932 5.459 4.527 -0.000 0.000 0.324 205 F C -0.673 175.156 175.800 0.048 0.000 1.061 205 F CA -1.886 56.096 58.000 -0.031 0.000 0.954 205 F CB 1.094 39.932 39.000 -0.270 0.000 1.301 205 F HN 0.126 nan 8.300 nan 0.000 0.482 206 Y N 1.534 121.881 120.300 0.078 0.000 2.424 206 Y HA 0.473 5.023 4.550 -0.000 0.000 0.323 206 Y C -2.985 172.891 175.900 -0.040 0.000 1.174 206 Y CA -2.109 55.898 58.100 -0.156 0.000 1.060 206 Y CB 2.277 40.108 38.460 -1.048 0.000 1.314 206 Y HN 0.526 nan 8.280 nan 0.000 0.439 207 P HA 0.186 nan 4.420 nan 0.000 0.274 207 P C -2.440 174.622 177.300 -0.397 0.000 1.260 207 P CA -1.095 61.382 63.100 -1.039 0.000 0.793 207 P CB 0.557 31.837 31.700 -0.701 0.000 1.048 208 P HA 0.011 nan 4.420 nan 0.000 0.233 208 P C 0.030 177.233 177.300 -0.162 0.000 1.167 208 P CA 0.939 63.814 63.100 -0.375 0.000 0.770 208 P CB 0.072 31.184 31.700 -0.980 0.000 0.837 209 E N 0.465 120.525 120.200 -0.232 0.000 2.366 209 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 209 E C -0.172 176.292 176.600 -0.226 0.000 1.015 209 E CA 0.299 56.571 56.400 -0.213 0.000 0.906 209 E CB 0.020 29.585 29.700 -0.224 0.000 0.979 209 E HN 0.086 nan 8.360 nan 0.000 0.443 210 L N 2.208 123.282 121.223 -0.248 0.000 2.518 210 L HA 0.508 4.848 4.340 -0.000 0.000 0.257 210 L C -1.618 175.057 176.870 -0.325 0.000 0.980 210 L CA -0.695 53.930 54.840 -0.357 0.000 0.837 210 L CB 1.755 43.433 42.059 -0.635 0.000 1.410 210 L HN 0.219 nan 8.230 nan 0.000 0.410 211 K N 2.927 123.109 120.400 -0.364 0.000 2.426 211 K HA 0.466 4.786 4.320 -0.000 0.000 0.254 211 K C -1.818 174.590 176.600 -0.319 0.000 0.936 211 K CA -0.399 55.739 56.287 -0.248 0.000 0.801 211 K CB 1.382 33.789 32.500 -0.155 0.000 1.139 211 K HN 0.428 nan 8.250 nan 0.000 0.424 212 F N 2.140 122.002 119.950 -0.145 0.000 2.422 212 F HA 0.501 5.028 4.527 -0.000 0.000 0.333 212 F C 0.579 176.281 175.800 -0.163 0.000 1.095 212 F CA -0.515 57.370 58.000 -0.191 0.000 1.038 212 F CB 1.454 40.335 39.000 -0.197 0.000 1.156 212 F HN 0.338 nan 8.300 nan 0.000 0.483 213 R N 3.326 123.820 120.500 -0.010 0.000 2.542 213 R HA 0.367 4.707 4.340 -0.000 0.000 0.284 213 R C -2.106 174.158 176.300 -0.061 0.000 1.167 213 R CA -0.511 55.587 56.100 -0.002 0.000 1.000 213 R CB 0.734 31.040 30.300 0.009 0.000 1.229 213 R HN 0.504 nan 8.270 nan 0.000 0.416 214 F N 4.457 124.478 119.950 0.119 0.000 2.384 214 F HA 0.444 4.971 4.527 -0.000 0.000 0.338 214 F C 0.135 176.010 175.800 0.125 0.000 1.103 214 F CA -0.188 57.899 58.000 0.146 0.000 1.157 214 F CB 1.160 40.264 39.000 0.172 0.000 1.167 214 F HN 0.225 nan 8.300 nan 0.000 0.529 215 L N 3.716 125.127 121.223 0.314 0.000 2.365 215 L HA 0.594 4.934 4.340 -0.000 0.000 0.273 215 L C -0.406 176.469 176.870 0.008 0.000 1.000 215 L CA -0.864 54.057 54.840 0.136 0.000 0.819 215 L CB 2.230 44.333 42.059 0.073 0.000 1.284 215 L HN 0.500 nan 8.230 nan 0.000 0.418 216 R N 2.898 123.315 120.500 -0.139 0.000 2.388 216 R HA 0.302 4.642 4.340 -0.000 0.000 0.314 216 R C -0.399 175.773 176.300 -0.213 0.000 0.959 216 R CA -0.407 55.464 56.100 -0.383 0.000 0.851 216 R CB 0.636 30.621 30.300 -0.525 0.000 1.168 216 R HN 0.727 nan 8.270 nan 0.000 0.472 217 N N 2.745 121.335 118.700 -0.184 0.000 2.714 217 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 217 N C 0.512 175.972 175.510 -0.083 0.000 1.117 217 N CA 1.710 54.675 53.050 -0.142 0.000 0.719 217 N CB -0.979 37.395 38.487 -0.187 0.000 1.081 217 N HN 1.081 nan 8.380 nan 0.000 0.557 218 G N -1.723 107.043 108.800 -0.055 0.000 2.175 218 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.244 218 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.244 218 G C -0.089 174.797 174.900 -0.023 0.000 0.982 218 G CA 0.374 45.457 45.100 -0.029 0.000 0.641 218 G HN 0.384 nan 8.290 nan 0.000 0.527 219 L N 1.027 122.230 121.223 -0.033 0.000 2.329 219 L HA 0.751 5.091 4.340 -0.000 0.000 0.279 219 L C 1.143 178.016 176.870 0.006 0.000 1.014 219 L CA -0.639 54.190 54.840 -0.017 0.000 0.814 219 L CB 1.729 43.771 42.059 -0.028 0.000 1.257 219 L HN 0.343 nan 8.230 nan 0.000 0.424 220 A N 1.929 124.762 122.820 0.022 0.000 2.555 220 A HA 0.169 4.489 4.320 -0.000 0.000 0.233 220 A C 0.743 178.366 177.584 0.065 0.000 1.060 220 A CA 0.808 52.876 52.037 0.050 0.000 0.759 220 A CB 0.336 19.361 19.000 0.041 0.000 0.995 220 A HN 0.754 nan 8.150 nan 0.000 0.506 221 S N 0.669 116.439 115.700 0.117 0.000 3.051 221 S HA 0.492 4.962 4.470 -0.000 0.000 0.250 221 S C 0.222 174.922 174.600 0.166 0.000 0.906 221 S CA 1.177 59.457 58.200 0.133 0.000 1.234 221 S CB -0.831 62.460 63.200 0.151 0.000 1.175 221 S HN 2.799 nan 8.310 nan 0.000 0.635 222 G N 0.692 109.594 108.800 0.171 0.000 2.406 222 G HA2 0.089 4.049 3.960 -0.000 0.000 0.680 222 G HA3 0.089 4.049 3.960 -0.000 0.000 0.680 222 G C 0.236 175.294 174.900 0.264 0.000 1.338 222 G CA 0.187 45.391 45.100 0.174 0.000 0.941 222 G HN 1.044 nan 8.290 nan 0.000 0.633 223 S N -0.518 115.314 115.700 0.219 0.000 2.497 223 S HA 0.557 5.027 4.470 -0.000 0.000 0.218 223 S C 1.770 176.551 174.600 0.303 0.000 1.023 223 S CA 1.314 59.656 58.200 0.236 0.000 0.913 223 S CB 0.228 63.509 63.200 0.135 0.000 0.800 223 S HN 2.921 nan 8.310 nan 0.000 0.505 224 G N 1.437 110.370 108.800 0.221 0.000 2.728 224 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.294 224 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.294 224 G C -1.212 173.722 174.900 0.058 0.000 1.342 224 G CA -0.516 44.668 45.100 0.139 0.000 0.866 224 G HN 0.472 nan 8.290 nan 0.000 0.534 225 N N 0.274 118.988 118.700 0.024 0.000 2.414 225 N HA 0.559 5.299 4.740 -0.000 0.000 0.256 225 N C 0.426 175.915 175.510 -0.036 0.000 1.029 225 N CA 0.396 53.449 53.050 0.005 0.000 0.948 225 N CB 0.708 39.208 38.487 0.021 0.000 1.102 225 N HN 1.171 nan 8.380 nan 0.000 0.496 226 C N 0.543 119.791 119.300 -0.086 0.000 2.667 226 C HA 0.940 5.400 4.460 -0.000 0.000 0.323 226 C C -0.177 174.646 174.990 -0.279 0.000 1.214 226 C CA -0.541 58.348 59.018 -0.215 0.000 1.721 226 C CB 0.927 28.560 27.740 -0.178 0.000 2.275 226 C HN 0.577 nan 8.230 nan 0.000 0.491 227 S N 0.126 115.486 115.700 -0.567 0.000 2.588 227 S HA 0.816 5.286 4.470 -0.000 0.000 0.269 227 S C -0.796 173.321 174.600 -0.806 0.000 1.157 227 S CA -0.343 57.481 58.200 -0.626 0.000 0.824 227 S CB 1.675 64.499 63.200 -0.626 0.000 1.126 227 S HN 1.347 nan 8.310 nan 0.000 0.464 228 T N -0.650 113.629 114.554 -0.459 0.000 2.883 228 T HA 0.856 5.206 4.350 -0.000 0.000 0.301 228 T C -0.504 174.194 174.700 -0.002 0.000 1.158 228 T CA -0.074 61.900 62.100 -0.211 0.000 1.007 228 T CB 1.591 70.472 68.868 0.021 0.000 1.186 228 T HN 1.223 nan 8.240 nan 0.000 0.499 229 G N 1.907 110.831 108.800 0.207 0.000 2.660 229 G HA2 0.721 4.681 3.960 -0.000 0.000 0.290 229 G HA3 0.721 4.681 3.960 -0.000 0.000 0.290 229 G C -3.306 171.747 174.900 0.256 0.000 1.432 229 G CA -1.248 44.009 45.100 0.262 0.000 0.807 229 G HN 0.671 nan 8.290 nan 0.000 0.485 230 P HA 0.189 nan 4.420 nan 0.000 0.276 230 P C -0.135 177.093 177.300 -0.120 0.000 1.235 230 P CA -0.320 62.662 63.100 -0.196 0.000 0.772 230 P CB 1.667 33.317 31.700 -0.084 0.000 0.871 231 N N 1.948 120.528 118.700 -0.199 0.000 2.463 231 N HA 0.026 4.765 4.740 -0.000 0.000 0.181 231 N C 1.526 177.020 175.510 -0.027 0.000 1.078 231 N CA 1.221 54.239 53.050 -0.053 0.000 0.902 231 N CB -0.164 38.315 38.487 -0.014 0.000 0.970 231 N HN 0.723 nan 8.380 nan 0.000 0.451 232 G N 0.554 109.323 108.800 -0.052 0.000 2.254 232 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 232 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 232 G C 0.194 175.092 174.900 -0.003 0.000 1.003 232 G CA 0.468 45.558 45.100 -0.016 0.000 0.622 232 G HN 0.529 nan 8.290 nan 0.000 0.507 233 D N -0.469 119.936 120.400 0.009 0.000 2.571 233 D HA 0.480 5.120 4.640 -0.000 0.000 0.239 233 D C 1.593 177.942 176.300 0.081 0.000 1.267 233 D CA 0.732 54.755 54.000 0.038 0.000 0.823 233 D CB -0.108 40.726 40.800 0.057 0.000 1.056 233 D HN 1.620 nan 8.370 nan 0.000 0.494 234 G N 0.298 109.132 108.800 0.057 0.000 2.279 234 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.223 234 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.223 234 G C 0.582 175.577 174.900 0.159 0.000 1.015 234 G CA 0.210 45.407 45.100 0.162 0.000 0.621 234 G HN 0.813 nan 8.290 nan 0.000 0.506 235 S N -0.017 115.754 115.700 0.117 0.000 2.671 235 S HA 0.843 5.313 4.470 -0.000 0.000 0.272 235 S C -0.139 174.269 174.600 -0.320 0.000 1.174 235 S CA -0.420 57.806 58.200 0.043 0.000 1.004 235 S CB 1.447 64.716 63.200 0.116 0.000 1.077 235 S HN 0.504 nan 8.310 nan 0.000 0.553 236 F N -0.888 118.856 119.950 -0.344 0.000 2.618 236 F HA 0.583 5.110 4.527 -0.000 0.000 0.332 236 F C 0.175 175.589 175.800 -0.643 0.000 1.061 236 F CA -0.764 56.946 58.000 -0.483 0.000 0.974 236 F CB 1.792 40.444 39.000 -0.581 0.000 1.310 236 F HN 0.824 nan 8.300 nan 0.000 0.491 237 H N 0.047 119.020 119.070 -0.161 0.000 2.717 237 H HA 0.825 5.381 4.556 -0.000 0.000 0.366 237 H C -1.542 173.934 175.328 0.246 0.000 1.132 237 H CA -0.541 55.518 56.048 0.018 0.000 1.180 237 H CB 1.658 31.477 29.762 0.095 0.000 1.678 237 H HN 0.842 nan 8.280 nan 0.000 0.537 238 A N 3.219 126.229 122.820 0.317 0.000 2.609 238 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 238 A C -2.038 175.801 177.584 0.424 0.000 1.096 238 A CA -0.439 51.785 52.037 0.311 0.000 0.684 238 A CB 1.090 20.319 19.000 0.381 0.000 1.282 238 A HN 0.835 nan 8.150 nan 0.000 0.412 239 W N -0.864 120.529 121.300 0.155 0.000 3.066 239 W HA 0.799 5.459 4.660 -0.000 0.000 0.330 239 W C -0.878 175.408 176.519 -0.388 0.000 1.253 239 W CA -0.530 56.764 57.345 -0.086 0.000 1.187 239 W CB 1.139 30.593 29.460 -0.009 0.000 1.434 239 W HN 0.966 nan 8.180 nan 0.000 0.572 240 S N 1.368 116.878 115.700 -0.315 0.000 2.614 240 S HA 0.680 5.150 4.470 -0.000 0.000 0.275 240 S C -1.332 173.301 174.600 0.055 0.000 1.161 240 S CA -0.705 57.303 58.200 -0.320 0.000 0.969 240 S CB 0.426 63.119 63.200 -0.846 0.000 1.059 240 S HN 0.527 nan 8.310 nan 0.000 0.482 241 L N 4.064 125.339 121.223 0.086 0.000 2.325 241 L HA 0.747 5.087 4.340 -0.000 0.000 0.278 241 L C -0.933 175.886 176.870 -0.086 0.000 1.023 241 L CA -0.968 53.896 54.840 0.040 0.000 0.811 241 L CB 1.623 43.709 42.059 0.045 0.000 1.249 241 L HN 0.501 nan 8.230 nan 0.000 0.431 242 L N 2.453 123.509 121.223 -0.277 0.000 2.470 242 L HA 0.389 4.729 4.340 -0.000 0.000 0.268 242 L C -0.539 176.107 176.870 -0.373 0.000 0.964 242 L CA -0.077 54.490 54.840 -0.455 0.000 0.839 242 L CB 2.165 43.572 42.059 -1.087 0.000 1.276 242 L HN 0.575 nan 8.230 nan 0.000 0.403 243 E N 3.713 123.760 120.200 -0.256 0.000 2.259 243 E HA 0.600 4.950 4.350 -0.000 0.000 0.281 243 E C -1.031 175.430 176.600 -0.232 0.000 1.027 243 E CA -0.525 55.755 56.400 -0.200 0.000 0.838 243 E CB 1.256 30.885 29.700 -0.119 0.000 1.066 243 E HN 0.540 nan 8.360 nan 0.000 0.401 244 V N 0.816 120.593 119.914 -0.228 0.000 3.156 244 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 244 V C -0.723 175.313 176.094 -0.097 0.000 1.208 244 V CA -1.222 60.955 62.300 -0.206 0.000 1.063 244 V CB 1.592 33.170 31.823 -0.408 0.000 1.098 244 V HN 0.593 nan 8.190 nan 0.000 0.452 245 K N 0.759 121.140 120.400 -0.031 0.000 2.205 245 K HA 0.478 4.798 4.320 -0.000 0.000 0.279 245 K C 0.100 176.697 176.600 -0.006 0.000 1.027 245 K CA -0.521 55.764 56.287 -0.004 0.000 0.932 245 K CB 0.853 33.371 32.500 0.030 0.000 1.032 245 K HN 0.759 nan 8.250 nan 0.000 0.466 246 R N 1.941 122.434 120.500 -0.012 0.000 2.538 246 R HA 0.038 4.378 4.340 -0.000 0.000 0.282 246 R C 0.763 177.064 176.300 0.001 0.000 1.009 246 R CA 1.908 58.002 56.100 -0.010 0.000 1.063 246 R CB 0.036 30.330 30.300 -0.010 0.000 0.945 246 R HN 0.867 nan 8.270 nan 0.000 0.414 247 G N 3.117 111.918 108.800 0.002 0.000 2.213 247 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.236 247 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.236 247 G C 0.482 175.373 174.900 -0.015 0.000 0.991 247 G CA 0.398 45.495 45.100 -0.004 0.000 0.629 247 G HN 0.698 nan 8.290 nan 0.000 0.517 248 D N 0.911 121.320 120.400 0.016 0.000 2.395 248 D HA 0.163 4.803 4.640 -0.000 0.000 0.213 248 D C 2.245 178.614 176.300 0.116 0.000 1.110 248 D CA 0.862 54.880 54.000 0.030 0.000 0.835 248 D CB 0.006 40.895 40.800 0.148 0.000 0.965 248 D HN 0.434 nan 8.370 nan 0.000 0.505 249 E N -0.315 119.937 120.200 0.087 0.000 2.153 249 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 249 E C 0.833 177.531 176.600 0.164 0.000 0.988 249 E CA 1.139 57.604 56.400 0.109 0.000 0.811 249 E CB -0.754 28.971 29.700 0.042 0.000 0.746 249 E HN 0.485 nan 8.360 nan 0.000 0.466 250 H N -0.244 118.831 119.070 0.008 0.000 2.553 250 H HA 0.121 4.677 4.556 -0.000 0.000 0.269 250 H C 0.813 176.198 175.328 0.095 0.000 1.011 250 H CA 0.782 56.846 56.048 0.026 0.000 1.150 250 H CB -0.222 29.520 29.762 -0.033 0.000 1.339 250 H HN 0.433 nan 8.280 nan 0.000 0.604 251 H N -1.872 117.323 119.070 0.208 0.000 2.575 251 H HA 0.082 4.638 4.556 -0.000 0.000 0.267 251 H C -0.225 175.068 175.328 -0.057 0.000 0.966 251 H CA -0.356 55.722 56.048 0.050 0.000 1.165 251 H CB 0.589 30.332 29.762 -0.031 0.000 1.433 251 H HN 0.212 nan 8.280 nan 0.000 0.544 252 Y N 0.930 121.315 120.300 0.143 0.000 2.403 252 Y HA 0.344 4.894 4.550 -0.000 0.000 0.323 252 Y C 0.196 176.163 175.900 0.113 0.000 1.226 252 Y CA -0.464 57.713 58.100 0.128 0.000 1.235 252 Y CB 1.202 39.731 38.460 0.115 0.000 1.248 252 Y HN 0.058 nan 8.280 nan 0.000 0.489 253 Q N 0.153 120.145 119.800 0.320 0.000 2.511 253 Q HA 0.531 4.871 4.340 -0.000 0.000 0.289 253 Q C -1.787 174.348 176.000 0.225 0.000 1.021 253 Q CA -0.849 55.078 55.803 0.207 0.000 0.785 253 Q CB 3.027 31.832 28.738 0.112 0.000 1.472 253 Q HN 0.746 nan 8.270 nan 0.000 0.411 254 c N 0.972 119.628 118.600 0.093 0.000 2.507 254 c HA 0.639 5.209 4.570 -0.000 0.000 0.319 254 c C -1.192 172.867 174.090 -0.053 0.000 1.208 254 c CA -0.012 56.272 56.329 -0.076 0.000 1.619 254 c CB 1.435 43.871 42.510 -0.123 0.000 2.230 254 c HN 0.867 nan 8.230 nan 0.000 0.492 255 Q N 3.442 123.188 119.800 -0.090 0.000 2.323 255 Q HA 0.733 5.073 4.340 -0.000 0.000 0.271 255 Q C -1.175 174.753 176.000 -0.119 0.000 1.048 255 Q CA -0.498 55.262 55.803 -0.072 0.000 0.792 255 Q CB 2.069 30.782 28.738 -0.043 0.000 1.280 255 Q HN 0.835 nan 8.270 nan 0.000 0.441 256 V N -0.048 119.773 119.914 -0.154 0.000 2.864 256 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 256 V C -0.924 175.054 176.094 -0.193 0.000 1.073 256 V CA -0.841 61.305 62.300 -0.256 0.000 0.956 256 V CB 2.046 33.622 31.823 -0.413 0.000 1.023 256 V HN 0.846 nan 8.190 nan 0.000 0.435 257 E N 1.059 121.133 120.200 -0.210 0.000 2.210 257 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 257 E C -1.528 174.990 176.600 -0.137 0.000 0.883 257 E CA -0.529 55.785 56.400 -0.144 0.000 0.761 257 E CB 2.039 31.663 29.700 -0.127 0.000 1.156 257 E HN 0.976 nan 8.360 nan 0.000 0.412 258 H N 0.862 119.803 119.070 -0.215 0.000 3.079 258 H HA 0.139 4.695 4.556 -0.000 0.000 0.356 258 H C 0.166 175.404 175.328 -0.150 0.000 1.221 258 H CA -0.385 55.526 56.048 -0.229 0.000 1.185 258 H CB 1.449 31.035 29.762 -0.293 0.000 1.882 258 H HN 0.526 nan 8.280 nan 0.000 0.543 259 E N 2.275 122.079 120.200 -0.660 0.000 2.171 259 E HA -0.134 4.215 4.350 -0.000 0.000 0.197 259 E C 1.308 177.828 176.600 -0.134 0.000 0.997 259 E CA 1.372 57.548 56.400 -0.374 0.000 0.810 259 E CB -0.073 29.367 29.700 -0.433 0.000 0.738 259 E HN 0.734 nan 8.360 nan 0.000 0.467 260 G N -0.133 108.703 108.800 0.060 0.000 3.233 260 G HA2 0.167 4.127 3.960 -0.000 0.000 0.227 260 G HA3 0.167 4.127 3.960 -0.000 0.000 0.227 260 G C 0.161 175.132 174.900 0.119 0.000 1.175 260 G CA -0.226 44.972 45.100 0.164 0.000 0.781 260 G HN -0.025 nan 8.290 nan 0.000 0.542 261 L N 0.374 121.643 121.223 0.077 0.000 2.333 261 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 261 L C 1.541 178.415 176.870 0.006 0.000 1.004 261 L CA -0.970 53.889 54.840 0.033 0.000 0.820 261 L CB 2.024 44.092 42.059 0.016 0.000 1.247 261 L HN 0.066 nan 8.230 nan 0.000 0.416 262 A N 3.369 126.193 122.820 0.006 0.000 1.978 262 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 262 A C 0.657 178.235 177.584 -0.011 0.000 1.170 262 A CA 1.406 53.443 52.037 -0.001 0.000 0.636 262 A CB -0.167 18.835 19.000 0.003 0.000 0.810 262 A HN 0.823 nan 8.150 nan 0.000 0.448 263 Q N -2.950 116.841 119.800 -0.014 0.000 2.756 263 Q HA 0.468 4.808 4.340 -0.000 0.000 0.295 263 Q C -3.142 172.841 176.000 -0.028 0.000 0.903 263 Q CA -2.292 53.498 55.803 -0.022 0.000 0.768 263 Q CB 0.074 28.802 28.738 -0.017 0.000 1.472 263 Q HN -0.058 nan 8.270 nan 0.000 0.416 264 P HA -0.042 nan 4.420 nan 0.000 0.265 264 P C -1.258 176.020 177.300 -0.037 0.000 1.167 264 P CA 0.111 63.185 63.100 -0.044 0.000 0.760 264 P CB 0.211 31.887 31.700 -0.040 0.000 0.783 265 L N 3.438 124.632 121.223 -0.049 0.000 2.325 265 L HA 0.449 4.789 4.340 -0.000 0.000 0.281 265 L C -0.372 176.477 176.870 -0.035 0.000 1.004 265 L CA 0.151 54.968 54.840 -0.037 0.000 0.823 265 L CB 1.500 43.532 42.059 -0.044 0.000 1.236 265 L HN 0.220 nan 8.230 nan 0.000 0.415 266 T N 4.377 118.922 114.554 -0.016 0.000 2.875 266 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 266 T C -0.668 174.037 174.700 0.008 0.000 0.995 266 T CA -0.358 61.739 62.100 -0.004 0.000 1.060 266 T CB 1.372 70.243 68.868 0.006 0.000 0.967 266 T HN 0.416 nan 8.240 nan 0.000 0.476 267 V N 2.956 122.882 119.914 0.020 0.000 2.604 267 V HA 0.502 4.622 4.120 -0.000 0.000 0.305 267 V C -0.533 175.592 176.094 0.050 0.000 1.043 267 V CA -1.106 61.216 62.300 0.036 0.000 0.888 267 V CB 2.049 33.899 31.823 0.046 0.000 0.995 267 V HN 0.793 nan 8.190 nan 0.000 0.429 268 D N 2.541 122.967 120.400 0.044 0.000 2.272 268 D HA 0.599 5.239 4.640 -0.000 0.000 0.247 268 D C 0.120 176.433 176.300 0.022 0.000 0.990 268 D CA -0.421 53.600 54.000 0.034 0.000 0.931 268 D CB 2.549 43.368 40.800 0.031 0.000 1.195 268 D HN 0.319 nan 8.370 nan 0.000 0.477 269 L N 0.000 121.205 121.223 -0.030 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 269 L CB 0.000 41.916 42.059 -0.239 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502