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 5tss_1_A DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.627 174.600 0.045 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.225 63.200 0.041 0.000 0.593 2 T N 3.971 118.558 114.554 0.056 0.000 2.849 2 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 2 T C -0.242 174.490 174.700 0.054 0.000 1.004 2 T CA -0.566 61.574 62.100 0.065 0.000 1.021 2 T CB 0.282 69.203 68.868 0.088 0.000 1.013 2 T HN 0.538 nan 8.240 nan 0.000 0.527 3 N N 0.270 119.001 118.700 0.052 0.000 2.489 3 N HA 0.134 4.874 4.740 -0.000 0.000 0.284 3 N C 0.222 175.753 175.510 0.035 0.000 1.158 3 N CA -0.643 52.431 53.050 0.039 0.000 0.965 3 N CB 0.840 39.348 38.487 0.035 0.000 1.195 3 N HN 0.585 nan 8.380 nan 0.000 0.506 4 D N 0.685 121.102 120.400 0.028 0.000 2.191 4 D HA -0.260 4.380 4.640 -0.000 0.000 0.195 4 D C 1.220 177.528 176.300 0.015 0.000 1.003 4 D CA 1.626 55.641 54.000 0.024 0.000 0.867 4 D CB -0.226 40.586 40.800 0.020 0.000 0.926 4 D HN 0.751 nan 8.370 nan 0.000 0.450 5 N N -0.000 118.706 118.700 0.010 0.000 2.069 5 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 5 N C 1.672 177.163 175.510 -0.031 0.000 1.031 5 N CA 0.843 53.891 53.050 -0.004 0.000 0.852 5 N CB 0.066 38.557 38.487 0.006 0.000 1.018 5 N HN -0.019 nan 8.380 nan 0.000 0.423 6 I N 0.797 121.359 120.570 -0.013 0.000 2.546 6 I HA -0.107 4.063 4.170 -0.000 0.000 0.255 6 I C 1.960 178.044 176.117 -0.055 0.000 1.163 6 I CA 1.048 62.322 61.300 -0.044 0.000 1.457 6 I CB -0.804 37.246 38.000 0.083 0.000 1.092 6 I HN 0.232 nan 8.210 nan 0.000 0.434 7 K N 0.689 121.094 120.400 0.007 0.000 2.062 7 K HA -0.163 4.156 4.320 -0.000 0.000 0.205 7 K C 1.629 178.248 176.600 0.032 0.000 1.051 7 K CA 1.515 57.824 56.287 0.037 0.000 0.941 7 K CB -0.028 32.502 32.500 0.049 0.000 0.719 7 K HN 0.210 nan 8.250 nan 0.000 0.440 8 D N 0.883 121.292 120.400 0.015 0.000 2.117 8 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 8 D C 1.785 178.118 176.300 0.055 0.000 0.987 8 D CA 0.897 54.921 54.000 0.040 0.000 0.829 8 D CB 0.023 40.832 40.800 0.015 0.000 0.961 8 D HN 0.045 nan 8.370 nan 0.000 0.460 9 L N 0.019 121.201 121.223 -0.068 0.000 1.989 9 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 9 L C 2.302 179.217 176.870 0.075 0.000 1.071 9 L CA 0.643 55.421 54.840 -0.104 0.000 0.749 9 L CB -0.482 41.175 42.059 -0.670 0.000 0.890 9 L HN 0.178 nan 8.230 nan 0.000 0.431 10 L N 0.056 121.259 121.223 -0.034 0.000 2.081 10 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 10 L C 2.048 179.076 176.870 0.265 0.000 1.080 10 L CA 1.912 56.902 54.840 0.251 0.000 0.754 10 L CB -0.801 41.405 42.059 0.245 0.000 0.893 10 L HN 0.225 nan 8.230 nan 0.000 0.433 11 D N -1.389 119.134 120.400 0.206 0.000 2.117 11 D HA -0.255 4.385 4.640 -0.000 0.000 0.198 11 D C 1.854 178.302 176.300 0.247 0.000 0.982 11 D CA 1.249 55.368 54.000 0.198 0.000 0.828 11 D CB -0.386 40.513 40.800 0.165 0.000 0.967 11 D HN 0.581 nan 8.370 nan 0.000 0.464 12 W N 0.639 121.975 121.300 0.061 0.000 2.353 12 W HA -0.266 4.394 4.660 -0.000 0.000 0.319 12 W C 1.452 178.009 176.519 0.064 0.000 1.207 12 W CA 1.035 58.370 57.345 -0.016 0.000 1.291 12 W CB -0.511 28.843 29.460 -0.177 0.000 1.159 12 W HN 0.024 nan 8.180 nan 0.000 0.478 13 Y N 1.074 121.639 120.300 0.441 0.000 2.578 13 Y HA -0.113 4.437 4.550 -0.000 0.000 0.297 13 Y C 2.561 178.555 175.900 0.158 0.000 1.176 13 Y CA 1.486 59.742 58.100 0.260 0.000 1.315 13 Y CB -0.527 38.096 38.460 0.271 0.000 1.031 13 Y HN -0.054 nan 8.280 nan 0.000 0.524 14 S N -2.108 113.776 115.700 0.307 0.000 2.539 14 S HA 0.157 4.627 4.470 -0.000 0.000 0.221 14 S C 0.795 175.515 174.600 0.199 0.000 0.987 14 S CA -0.133 58.225 58.200 0.264 0.000 0.929 14 S CB -0.396 62.940 63.200 0.225 0.000 0.832 14 S HN 0.193 nan 8.310 nan 0.000 0.492 15 S N 0.738 116.534 115.700 0.160 0.000 2.646 15 S HA 0.816 5.286 4.470 -0.000 0.000 0.273 15 S C 0.909 175.560 174.600 0.084 0.000 1.168 15 S CA -0.265 57.965 58.200 0.050 0.000 1.013 15 S CB 0.165 63.322 63.200 -0.071 0.000 1.098 15 S HN 0.423 nan 8.310 nan 0.000 0.544 16 G N -0.133 108.621 108.800 -0.078 0.000 3.182 16 G HA2 0.625 4.585 3.960 -0.000 0.000 0.167 16 G HA3 0.625 4.585 3.960 -0.000 0.000 0.167 16 G C -0.436 174.182 174.900 -0.471 0.000 1.537 16 G CA -0.073 44.949 45.100 -0.129 0.000 1.046 16 G HN 1.808 nan 8.290 nan 0.000 0.580 17 S N -0.878 114.573 115.700 -0.416 0.000 2.608 17 S HA 0.368 4.838 4.470 -0.000 0.000 0.285 17 S C -2.363 172.040 174.600 -0.327 0.000 1.108 17 S CA -0.908 56.983 58.200 -0.514 0.000 0.858 17 S CB 1.863 64.648 63.200 -0.690 0.000 1.077 17 S HN 0.371 nan 8.310 nan 0.000 0.450 18 D N 2.015 122.244 120.400 -0.285 0.000 2.210 18 D HA 0.633 5.273 4.640 -0.000 0.000 0.249 18 D C -0.477 175.671 176.300 -0.252 0.000 1.078 18 D CA 0.185 54.015 54.000 -0.283 0.000 0.875 18 D CB 1.687 42.404 40.800 -0.137 0.000 1.175 18 D HN 0.609 nan 8.370 nan 0.000 0.440 19 T N 1.563 115.858 114.554 -0.432 0.000 2.848 19 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 19 T C -0.659 173.777 174.700 -0.439 0.000 0.995 19 T CA -0.557 61.378 62.100 -0.275 0.000 0.970 19 T CB 0.646 69.376 68.868 -0.230 0.000 0.976 19 T HN 0.125 nan 8.240 nan 0.000 0.441 20 F N 1.362 121.264 119.950 -0.080 0.000 2.615 20 F HA 0.546 5.073 4.527 -0.000 0.000 0.312 20 F C 0.431 176.196 175.800 -0.059 0.000 1.119 20 F CA -0.812 57.143 58.000 -0.076 0.000 0.979 20 F CB 2.273 41.215 39.000 -0.097 0.000 1.266 20 F HN 0.642 nan 8.300 nan 0.000 0.444 21 T N -1.536 113.116 114.554 0.165 0.000 2.950 21 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 21 T C -0.245 174.480 174.700 0.041 0.000 1.035 21 T CA -0.916 61.227 62.100 0.071 0.000 1.028 21 T CB 1.284 70.176 68.868 0.040 0.000 1.109 21 T HN 0.560 nan 8.240 nan 0.000 0.514 22 N N 0.679 119.381 118.700 0.002 0.000 2.698 22 N HA -0.152 4.588 4.740 -0.000 0.000 0.258 22 N C -0.248 175.237 175.510 -0.042 0.000 0.978 22 N CA 0.818 53.854 53.050 -0.022 0.000 0.777 22 N CB -1.246 37.236 38.487 -0.008 0.000 0.907 22 N HN 0.625 nan 8.380 nan 0.000 0.543 23 S N 0.043 115.699 115.700 -0.074 0.000 2.634 23 S HA 0.263 4.733 4.470 -0.000 0.000 0.261 23 S C 0.423 174.956 174.600 -0.111 0.000 1.271 23 S CA -0.552 57.579 58.200 -0.114 0.000 0.985 23 S CB 1.445 64.541 63.200 -0.173 0.000 0.968 23 S HN 0.329 nan 8.310 nan 0.000 0.568 24 E N 0.853 120.989 120.200 -0.107 0.000 2.210 24 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 24 E C -1.445 175.107 176.600 -0.080 0.000 0.883 24 E CA -0.624 55.727 56.400 -0.083 0.000 0.761 24 E CB 1.296 30.962 29.700 -0.056 0.000 1.156 24 E HN 0.333 nan 8.360 nan 0.000 0.412 25 V N 6.590 126.465 119.914 -0.065 0.000 2.446 25 V HA -0.020 4.100 4.120 -0.000 0.000 0.276 25 V C 1.403 177.485 176.094 -0.020 0.000 1.030 25 V CA 0.456 62.734 62.300 -0.037 0.000 1.033 25 V CB 0.447 32.270 31.823 -0.000 0.000 0.993 25 V HN 0.815 nan 8.190 nan 0.000 0.477 26 L N 3.467 124.676 121.223 -0.022 0.000 2.168 26 L HA 0.198 4.538 4.340 -0.000 0.000 0.203 26 L C 0.481 177.350 176.870 -0.003 0.000 1.078 26 L CA 0.914 55.744 54.840 -0.017 0.000 0.780 26 L CB 0.091 42.135 42.059 -0.025 0.000 0.939 26 L HN 0.964 nan 8.230 nan 0.000 0.451 27 D N -2.966 117.436 120.400 0.004 0.000 2.769 27 D HA 0.193 4.833 4.640 -0.000 0.000 0.219 27 D C -0.929 175.386 176.300 0.025 0.000 1.245 27 D CA -0.664 53.344 54.000 0.013 0.000 0.801 27 D CB 0.890 41.696 40.800 0.009 0.000 1.598 27 D HN -0.245 nan 8.370 nan 0.000 0.485 28 N N 1.074 119.789 118.700 0.025 0.000 2.443 28 N HA 0.532 5.272 4.740 -0.000 0.000 0.269 28 N C -1.456 174.063 175.510 0.014 0.000 0.985 28 N CA -0.317 52.748 53.050 0.025 0.000 0.921 28 N CB 1.797 40.297 38.487 0.021 0.000 1.195 28 N HN 0.477 nan 8.380 nan 0.000 0.492 29 S N 1.364 117.078 115.700 0.024 0.000 2.823 29 S HA 0.488 4.958 4.470 -0.000 0.000 0.316 29 S C -0.770 173.840 174.600 0.015 0.000 1.116 29 S CA -0.655 57.555 58.200 0.018 0.000 0.911 29 S CB 1.116 64.331 63.200 0.025 0.000 1.276 29 S HN 0.518 nan 8.310 nan 0.000 0.565 30 L N 2.040 123.271 121.223 0.013 0.000 2.313 30 L HA 0.553 4.893 4.340 -0.000 0.000 0.282 30 L C 1.105 177.998 176.870 0.038 0.000 1.092 30 L CA 1.387 56.233 54.840 0.010 0.000 0.831 30 L CB -0.401 41.659 42.059 0.001 0.000 1.159 30 L HN 0.957 nan 8.230 nan 0.000 0.442 31 G N 2.651 111.488 108.800 0.062 0.000 2.184 31 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 31 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 31 G C 0.161 175.169 174.900 0.180 0.000 0.975 31 G CA 0.408 45.577 45.100 0.115 0.000 0.642 31 G HN 1.178 nan 8.290 nan 0.000 0.536 32 S N -1.239 114.569 115.700 0.180 0.000 2.651 32 S HA 0.889 5.359 4.470 -0.000 0.000 0.279 32 S C -0.771 173.962 174.600 0.221 0.000 1.148 32 S CA -0.719 57.602 58.200 0.202 0.000 0.837 32 S CB 2.559 65.816 63.200 0.096 0.000 1.138 32 S HN 0.595 nan 8.310 nan 0.000 0.478 33 M N 1.056 120.786 119.600 0.218 0.000 2.413 33 M HA 0.474 4.954 4.480 -0.000 0.000 0.287 33 M C -1.226 175.127 176.300 0.089 0.000 1.186 33 M CA -0.336 55.068 55.300 0.173 0.000 0.927 33 M CB 3.069 35.851 32.600 0.303 0.000 1.715 33 M HN 0.896 nan 8.290 nan 0.000 0.478 34 R N 3.205 123.728 120.500 0.038 0.000 2.561 34 R HA 0.897 5.237 4.340 -0.000 0.000 0.297 34 R C -1.994 174.289 176.300 -0.028 0.000 0.969 34 R CA -0.350 55.745 56.100 -0.008 0.000 0.879 34 R CB 1.572 31.866 30.300 -0.010 0.000 1.178 34 R HN 0.799 nan 8.270 nan 0.000 0.445 35 I N 2.865 123.394 120.570 -0.068 0.000 3.006 35 I HA 0.338 4.508 4.170 -0.000 0.000 0.306 35 I C -1.165 174.875 176.117 -0.128 0.000 1.250 35 I CA -1.158 60.085 61.300 -0.094 0.000 0.996 35 I CB 2.729 40.661 38.000 -0.113 0.000 1.261 35 I HN 0.621 nan 8.210 nan 0.000 0.442 36 K N 3.024 123.348 120.400 -0.127 0.000 2.292 36 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 36 K C -1.367 175.126 176.600 -0.179 0.000 0.940 36 K CA -0.715 55.492 56.287 -0.135 0.000 0.811 36 K CB 1.658 34.108 32.500 -0.083 0.000 1.120 36 K HN 0.450 nan 8.250 nan 0.000 0.428 37 N N 1.466 120.021 118.700 -0.242 0.000 2.482 37 N HA 0.044 4.784 4.740 -0.000 0.000 0.279 37 N C 0.947 176.388 175.510 -0.115 0.000 1.182 37 N CA -0.119 52.754 53.050 -0.295 0.000 0.969 37 N CB 1.499 39.559 38.487 -0.712 0.000 1.201 37 N HN 0.819 nan 8.380 nan 0.000 0.523 38 T N -2.645 111.885 114.554 -0.040 0.000 2.897 38 T HA -0.198 4.152 4.350 -0.000 0.000 0.271 38 T C 0.812 175.538 174.700 0.043 0.000 1.084 38 T CA 1.259 63.370 62.100 0.018 0.000 1.123 38 T CB -0.246 68.655 68.868 0.055 0.000 0.865 38 T HN 0.639 nan 8.240 nan 0.000 0.496 39 D N 0.731 121.178 120.400 0.078 0.000 2.325 39 D HA 0.219 4.859 4.640 -0.000 0.000 0.225 39 D C 1.601 177.944 176.300 0.071 0.000 1.096 39 D CA 0.468 54.528 54.000 0.101 0.000 0.844 39 D CB -0.603 40.313 40.800 0.193 0.000 0.925 39 D HN 0.591 nan 8.370 nan 0.000 0.513 40 G N 0.569 109.383 108.800 0.025 0.000 2.205 40 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 40 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 40 G C 0.430 175.343 174.900 0.020 0.000 0.980 40 G CA 0.495 45.605 45.100 0.017 0.000 0.632 40 G HN 0.764 nan 8.290 nan 0.000 0.533 41 S N 0.560 116.280 115.700 0.034 0.000 2.617 41 S HA 0.772 5.242 4.470 -0.000 0.000 0.269 41 S C 0.292 174.851 174.600 -0.069 0.000 1.292 41 S CA -0.753 57.477 58.200 0.050 0.000 1.010 41 S CB 1.828 65.166 63.200 0.229 0.000 0.944 41 S HN 0.461 nan 8.310 nan 0.000 0.536 42 I N 1.387 121.900 120.570 -0.095 0.000 2.577 42 I HA 0.507 4.677 4.170 -0.000 0.000 0.305 42 I C 0.329 176.342 176.117 -0.174 0.000 0.986 42 I CA -0.602 60.615 61.300 -0.139 0.000 1.189 42 I CB 1.342 39.260 38.000 -0.137 0.000 1.355 42 I HN 0.659 nan 8.210 nan 0.000 0.476 43 S N 5.026 120.618 115.700 -0.181 0.000 2.536 43 S HA 0.749 5.219 4.470 -0.000 0.000 0.298 43 S C -0.503 174.007 174.600 -0.151 0.000 1.083 43 S CA -0.602 57.488 58.200 -0.183 0.000 0.995 43 S CB 1.986 65.068 63.200 -0.197 0.000 1.058 43 S HN 0.371 nan 8.310 nan 0.000 0.488 44 L N 3.736 124.867 121.223 -0.154 0.000 2.401 44 L HA 0.554 4.894 4.340 -0.000 0.000 0.263 44 L C -1.063 175.777 176.870 -0.051 0.000 1.004 44 L CA -0.267 54.531 54.840 -0.069 0.000 0.881 44 L CB 0.605 42.645 42.059 -0.033 0.000 1.219 44 L HN 0.473 nan 8.230 nan 0.000 0.441 45 I N 4.376 124.912 120.570 -0.057 0.000 2.359 45 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 45 I C 0.227 176.181 176.117 -0.271 0.000 0.987 45 I CA -0.754 60.436 61.300 -0.184 0.000 1.225 45 I CB 1.769 39.647 38.000 -0.203 0.000 1.366 45 I HN 0.502 nan 8.210 nan 0.000 0.466 46 I N 2.078 122.424 120.570 -0.373 0.000 2.428 46 I HA 0.549 4.719 4.170 -0.000 0.000 0.296 46 I C -1.403 174.347 176.117 -0.611 0.000 0.985 46 I CA -0.286 60.838 61.300 -0.294 0.000 1.260 46 I CB 1.297 39.212 38.000 -0.140 0.000 1.389 46 I HN 0.290 nan 8.210 nan 0.000 0.484 47 F N 5.119 125.057 119.950 -0.020 0.000 2.496 47 F HA 0.474 5.001 4.527 -0.000 0.000 0.341 47 F C -2.075 173.732 175.800 0.013 0.000 1.134 47 F CA -1.514 56.472 58.000 -0.022 0.000 0.968 47 F CB 1.724 40.632 39.000 -0.153 0.000 1.205 47 F HN 0.376 nan 8.300 nan 0.000 0.436 48 P HA 0.062 nan 4.420 nan 0.000 0.275 48 P C 0.135 177.533 177.300 0.163 0.000 1.310 48 P CA 0.192 63.377 63.100 0.141 0.000 0.904 48 P CB 0.818 32.586 31.700 0.113 0.000 1.381 49 S N 1.846 117.691 115.700 0.242 0.000 2.475 49 S HA 0.282 4.752 4.470 -0.000 0.000 0.281 49 S C -1.393 173.260 174.600 0.089 0.000 1.198 49 S CA -1.783 56.556 58.200 0.231 0.000 1.063 49 S CB 0.479 63.930 63.200 0.418 0.000 0.972 49 S HN -0.070 nan 8.310 nan 0.000 0.486 50 P HA -0.073 nan 4.420 nan 0.000 0.223 50 P C 0.330 177.476 177.300 -0.256 0.000 1.151 50 P CA 1.040 63.983 63.100 -0.262 0.000 0.787 50 P CB -0.112 31.317 31.700 -0.452 0.000 0.788 51 Y N -2.115 118.278 120.300 0.154 0.000 2.546 51 Y HA 0.072 4.622 4.550 0.000 0.000 0.287 51 Y C 1.010 177.065 175.900 0.258 0.000 1.158 51 Y CA 0.211 58.414 58.100 0.173 0.000 1.307 51 Y CB -0.492 38.068 38.460 0.166 0.000 1.036 51 Y HN -0.066 nan 8.280 nan 0.000 0.532 52 Y N 0.496 120.919 120.300 0.205 0.000 2.563 52 Y HA 0.490 5.040 4.550 -0.000 0.000 0.351 52 Y C -0.766 175.192 175.900 0.096 0.000 1.087 52 Y CA -2.003 56.203 58.100 0.177 0.000 1.272 52 Y CB 0.759 39.385 38.460 0.277 0.000 1.095 52 Y HN -0.201 nan 8.280 nan 0.000 0.620 53 S N 7.013 122.651 115.700 -0.103 0.000 2.577 53 S HA 0.576 5.046 4.470 -0.000 0.000 0.294 53 S C -2.792 171.597 174.600 -0.351 0.000 1.161 53 S CA -1.359 56.686 58.200 -0.257 0.000 1.143 53 S CB 0.045 63.174 63.200 -0.118 0.000 0.991 53 S HN 0.476 nan 8.310 nan 0.000 0.475 54 P HA 0.114 nan 4.420 nan 0.000 0.260 54 P C -0.318 176.779 177.300 -0.338 0.000 1.172 54 P CA 0.112 62.922 63.100 -0.484 0.000 0.760 54 P CB 0.576 31.875 31.700 -0.668 0.000 0.773 55 A N 3.635 126.203 122.820 -0.420 0.000 2.708 55 A HA 0.283 4.602 4.320 -0.000 0.000 0.293 55 A C -0.150 177.227 177.584 -0.344 0.000 1.303 55 A CA -0.395 51.449 52.037 -0.321 0.000 0.949 55 A CB -0.783 18.054 19.000 -0.273 0.000 1.121 55 A HN 0.392 nan 8.150 nan 0.000 0.542 56 F N 1.551 121.446 119.950 -0.091 0.000 2.443 56 F HA 0.344 4.871 4.527 -0.000 0.000 0.353 56 F C 1.400 177.170 175.800 -0.050 0.000 1.101 56 F CA 0.380 58.345 58.000 -0.059 0.000 1.226 56 F CB 0.962 39.927 39.000 -0.058 0.000 1.140 56 F HN 0.213 nan 8.300 nan 0.000 0.557 57 T N 0.571 115.204 114.554 0.131 0.000 2.907 57 T HA 0.361 4.711 4.350 -0.000 0.000 0.284 57 T C -0.240 174.504 174.700 0.073 0.000 1.004 57 T CA -1.314 60.827 62.100 0.068 0.000 1.063 57 T CB 0.913 69.800 68.868 0.032 0.000 0.992 57 T HN 0.428 nan 8.240 nan 0.000 0.483 58 K N 1.104 121.529 120.400 0.043 0.000 2.543 58 K HA 0.219 4.539 4.320 -0.000 0.000 0.279 58 K C 1.421 178.036 176.600 0.024 0.000 1.001 58 K CA 1.452 57.756 56.287 0.027 0.000 1.088 58 K CB -0.233 32.276 32.500 0.015 0.000 0.863 58 K HN 1.074 nan 8.250 nan 0.000 0.488 59 G N 2.393 111.201 108.800 0.014 0.000 2.259 59 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 59 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 59 G C -0.093 174.813 174.900 0.011 0.000 1.001 59 G CA -0.369 44.736 45.100 0.009 0.000 0.627 59 G HN 0.616 nan 8.290 nan 0.000 0.501 60 E N 1.132 121.349 120.200 0.028 0.000 2.373 60 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 60 E C -0.041 176.539 176.600 -0.033 0.000 1.073 60 E CA -0.305 56.115 56.400 0.033 0.000 0.894 60 E CB 0.552 30.326 29.700 0.124 0.000 1.008 60 E HN -0.002 nan 8.360 nan 0.000 0.420 61 K N 1.314 121.692 120.400 -0.038 0.000 2.174 61 K HA 0.374 4.694 4.320 -0.000 0.000 0.275 61 K C -0.235 176.259 176.600 -0.175 0.000 1.015 61 K CA -0.441 55.798 56.287 -0.081 0.000 0.933 61 K CB 1.192 33.669 32.500 -0.039 0.000 1.025 61 K HN 0.412 nan 8.250 nan 0.000 0.463 62 V N -1.808 117.974 119.914 -0.221 0.000 3.206 62 V HA 0.577 4.697 4.120 -0.000 0.000 0.305 62 V C -1.049 174.942 176.094 -0.172 0.000 1.257 62 V CA -1.132 60.965 62.300 -0.338 0.000 1.057 62 V CB 2.544 34.010 31.823 -0.596 0.000 1.075 62 V HN 0.495 nan 8.190 nan 0.000 0.443 63 D N 1.190 121.510 120.400 -0.133 0.000 2.252 63 D HA 0.791 5.431 4.640 -0.000 0.000 0.245 63 D C -1.140 175.166 176.300 0.009 0.000 1.009 63 D CA -0.064 53.919 54.000 -0.028 0.000 0.870 63 D CB 2.127 42.930 40.800 0.005 0.000 1.251 63 D HN 0.517 nan 8.370 nan 0.000 0.460 64 L N 2.288 123.550 121.223 0.067 0.000 2.356 64 L HA 0.404 4.744 4.340 -0.000 0.000 0.277 64 L C -0.752 176.171 176.870 0.088 0.000 0.996 64 L CA -0.427 54.472 54.840 0.098 0.000 0.822 64 L CB 1.249 43.393 42.059 0.143 0.000 1.256 64 L HN 0.225 nan 8.230 nan 0.000 0.413 65 N N 1.168 119.903 118.700 0.058 0.000 2.722 65 N HA 0.352 5.092 4.740 -0.000 0.000 0.242 65 N C -0.789 174.720 175.510 -0.002 0.000 1.398 65 N CA -0.310 52.749 53.050 0.014 0.000 0.755 65 N CB 1.571 40.079 38.487 0.035 0.000 1.268 65 N HN 0.512 nan 8.380 nan 0.000 0.522 66 T N -0.608 113.921 114.554 -0.041 0.000 2.883 66 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 66 T C -1.357 173.224 174.700 -0.198 0.000 1.041 66 T CA -0.506 61.555 62.100 -0.065 0.000 1.007 66 T CB 0.946 69.794 68.868 -0.032 0.000 1.220 66 T HN -0.068 nan 8.240 nan 0.000 0.552 67 K N 1.949 122.230 120.400 -0.198 0.000 2.371 67 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 67 K C -0.450 176.033 176.600 -0.194 0.000 0.934 67 K CA -0.788 55.294 56.287 -0.342 0.000 0.798 67 K CB 2.120 34.337 32.500 -0.473 0.000 1.204 67 K HN 0.604 nan 8.250 nan 0.000 0.427 68 R N 0.269 120.649 120.500 -0.200 0.000 2.582 68 R HA 0.181 4.521 4.340 -0.000 0.000 0.271 68 R C 1.154 177.471 176.300 0.029 0.000 1.078 68 R CA -0.048 56.018 56.100 -0.056 0.000 1.127 68 R CB 0.420 30.702 30.300 -0.030 0.000 1.038 68 R HN 0.780 nan 8.270 nan 0.000 0.500 69 T N -1.827 112.791 114.554 0.107 0.000 3.026 69 T HA 0.159 4.509 4.350 -0.000 0.000 0.245 69 T C 0.504 175.268 174.700 0.106 0.000 1.004 69 T CA 0.036 62.231 62.100 0.158 0.000 1.069 69 T CB 0.438 69.359 68.868 0.088 0.000 1.005 69 T HN 0.367 nan 8.240 nan 0.000 0.472 70 K N 0.510 120.966 120.400 0.092 0.000 2.312 70 K HA 0.687 5.007 4.320 -0.000 0.000 0.236 70 K C -1.106 175.558 176.600 0.106 0.000 1.079 70 K CA -1.106 55.198 56.287 0.028 0.000 0.900 70 K CB 1.032 33.425 32.500 -0.179 0.000 1.297 70 K HN -0.096 nan 8.250 nan 0.000 0.498 71 K N 1.002 121.448 120.400 0.076 0.000 2.234 71 K HA 0.158 4.478 4.320 -0.000 0.000 0.282 71 K C -0.737 175.963 176.600 0.167 0.000 1.039 71 K CA 0.027 56.370 56.287 0.092 0.000 0.928 71 K CB 0.716 33.253 32.500 0.062 0.000 1.039 71 K HN 0.606 nan 8.250 nan 0.000 0.470 72 S N 2.848 118.566 115.700 0.029 0.000 2.587 72 S HA 0.038 4.508 4.470 -0.000 0.000 0.260 72 S C -0.157 174.336 174.600 -0.178 0.000 1.353 72 S CA -0.632 57.410 58.200 -0.264 0.000 0.995 72 S CB 0.477 63.124 63.200 -0.921 0.000 0.912 72 S HN 0.696 nan 8.310 nan 0.000 0.568 73 Q N -0.299 119.318 119.800 -0.306 0.000 2.375 73 Q HA 0.356 4.696 4.340 -0.000 0.000 0.271 73 Q C -1.855 174.091 176.000 -0.089 0.000 1.074 73 Q CA -0.617 55.144 55.803 -0.070 0.000 0.808 73 Q CB 1.203 30.017 28.738 0.126 0.000 1.327 73 Q HN 0.832 nan 8.270 nan 0.000 0.441 74 H N 1.221 120.426 119.070 0.224 0.000 2.556 74 H HA 0.259 4.815 4.556 -0.000 0.000 0.310 74 H C 0.048 175.438 175.328 0.104 0.000 1.057 74 H CA -0.168 56.011 56.048 0.219 0.000 1.264 74 H CB 1.334 31.164 29.762 0.113 0.000 1.404 74 H HN 0.682 nan 8.280 nan 0.000 0.462 75 T N -0.367 114.292 114.554 0.174 0.000 2.729 75 T HA 0.027 4.377 4.350 -0.000 0.000 0.298 75 T C 1.609 176.361 174.700 0.086 0.000 1.013 75 T CA -0.219 61.943 62.100 0.103 0.000 0.957 75 T CB 0.709 69.616 68.868 0.065 0.000 1.130 75 T HN 0.589 nan 8.240 nan 0.000 0.526 76 S N -0.031 115.703 115.700 0.057 0.000 2.402 76 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 76 S C 1.597 176.217 174.600 0.033 0.000 1.021 76 S CA 0.933 59.156 58.200 0.040 0.000 0.974 76 S CB -0.751 62.466 63.200 0.029 0.000 0.800 76 S HN 0.948 nan 8.310 nan 0.000 0.484 77 E N 1.396 121.616 120.200 0.034 0.000 2.437 77 E HA 0.374 4.724 4.350 -0.000 0.000 0.189 77 E C 1.112 177.732 176.600 0.034 0.000 1.054 77 E CA 0.242 56.657 56.400 0.026 0.000 0.874 77 E CB -0.767 28.945 29.700 0.020 0.000 1.011 77 E HN 0.465 nan 8.360 nan 0.000 0.474 78 G N 1.187 110.019 108.800 0.053 0.000 2.168 78 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 78 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 78 G C 0.337 175.296 174.900 0.099 0.000 0.997 78 G CA 0.762 45.904 45.100 0.071 0.000 0.708 78 G HN 0.530 nan 8.290 nan 0.000 0.520 79 T N -1.695 112.910 114.554 0.086 0.000 2.897 79 T HA 0.486 4.836 4.350 -0.000 0.000 0.294 79 T C -0.344 174.431 174.700 0.126 0.000 1.004 79 T CA -0.635 61.513 62.100 0.080 0.000 1.106 79 T CB 2.247 71.132 68.868 0.029 0.000 0.949 79 T HN 0.313 nan 8.240 nan 0.000 0.520 80 Y N 2.797 123.042 120.300 -0.092 0.000 2.454 80 Y HA 0.459 5.009 4.550 -0.000 0.000 0.345 80 Y C -0.217 175.475 175.900 -0.347 0.000 0.970 80 Y CA -2.111 55.846 58.100 -0.238 0.000 1.204 80 Y CB 0.194 38.531 38.460 -0.205 0.000 1.122 80 Y HN 0.582 nan 8.280 nan 0.000 0.514 81 I N 6.584 126.784 120.570 -0.617 0.000 2.307 81 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 81 I C -0.130 175.278 176.117 -1.182 0.000 1.021 81 I CA -0.530 60.329 61.300 -0.734 0.000 1.224 81 I CB 0.460 38.124 38.000 -0.560 0.000 1.376 81 I HN 0.458 nan 8.210 nan 0.000 0.470 82 H N 6.320 124.906 119.070 -0.807 0.000 2.487 82 H HA 0.307 4.863 4.556 -0.000 0.000 0.333 82 H C -0.953 173.922 175.328 -0.754 0.000 1.114 82 H CA -0.289 55.332 56.048 -0.711 0.000 1.310 82 H CB 1.543 31.069 29.762 -0.394 0.000 1.462 82 H HN 0.369 nan 8.280 nan 0.000 0.516 83 F N 2.368 122.282 119.950 -0.060 0.000 2.319 83 F HA 0.238 4.765 4.527 -0.000 0.000 0.356 83 F C 0.587 176.347 175.800 -0.068 0.000 1.100 83 F CA -0.591 57.366 58.000 -0.072 0.000 1.220 83 F CB 0.576 39.528 39.000 -0.079 0.000 1.506 83 F HN 0.359 nan 8.300 nan 0.000 0.512 84 Q N 1.825 121.632 119.800 0.011 0.000 2.194 84 Q HA 0.733 5.073 4.340 -0.000 0.000 0.245 84 Q C -0.934 174.985 176.000 -0.135 0.000 0.993 84 Q CA -1.023 54.747 55.803 -0.055 0.000 0.930 84 Q CB 2.978 31.665 28.738 -0.085 0.000 1.238 84 Q HN 0.625 nan 8.270 nan 0.000 0.486 85 I N -0.234 120.222 120.570 -0.192 0.000 2.686 85 I HA 0.426 4.595 4.170 -0.000 0.000 0.295 85 I C -0.562 175.364 176.117 -0.318 0.000 1.114 85 I CA -0.172 60.921 61.300 -0.344 0.000 1.038 85 I CB 1.799 39.546 38.000 -0.422 0.000 1.238 85 I HN 0.798 nan 8.210 nan 0.000 0.420 86 S N 4.280 119.691 115.700 -0.482 0.000 3.175 86 S HA -0.142 4.328 4.470 -0.000 0.000 0.637 86 S C 0.626 175.340 174.600 0.191 0.000 2.824 86 S CA 1.470 59.651 58.200 -0.032 0.000 3.014 86 S CB -0.995 62.488 63.200 0.472 0.000 0.331 86 S HN 2.581 nan 8.310 nan 0.000 1.796 87 G N -0.940 108.171 108.800 0.519 0.000 2.204 87 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.244 87 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.244 87 G C -0.195 174.905 174.900 0.334 0.000 1.062 87 G CA 0.082 45.386 45.100 0.341 0.000 0.798 87 G HN 1.442 nan 8.290 nan 0.000 0.496 88 V N 0.723 120.943 119.914 0.510 0.000 2.555 88 V HA 0.931 5.051 4.120 -0.000 0.000 0.302 88 V C 0.614 176.888 176.094 0.301 0.000 1.038 88 V CA 0.316 62.796 62.300 0.301 0.000 0.887 88 V CB 1.958 33.944 31.823 0.270 0.000 0.991 88 V HN 0.988 nan 8.190 nan 0.000 0.434 89 T N 0.773 115.401 114.554 0.124 0.000 2.696 89 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 89 T C -0.629 174.109 174.700 0.064 0.000 1.095 89 T CA -1.053 61.165 62.100 0.195 0.000 1.026 89 T CB 1.616 70.565 68.868 0.135 0.000 1.390 89 T HN 0.684 nan 8.240 nan 0.000 0.513 90 N N -0.713 118.112 118.700 0.209 0.000 2.463 90 N HA 0.335 5.075 4.740 -0.000 0.000 0.270 90 N C 0.884 176.428 175.510 0.058 0.000 1.205 90 N CA -0.292 52.850 53.050 0.153 0.000 0.974 90 N CB 0.364 39.010 38.487 0.266 0.000 1.197 90 N HN 0.850 nan 8.380 nan 0.000 0.504 91 T N -3.721 110.852 114.554 0.030 0.000 3.361 91 T HA -0.014 4.336 4.350 -0.000 0.000 0.251 91 T C 0.313 175.034 174.700 0.034 0.000 1.131 91 T CA -0.186 61.925 62.100 0.019 0.000 1.001 91 T CB -0.787 68.085 68.868 0.006 0.000 1.003 91 T HN 0.669 nan 8.240 nan 0.000 0.558 92 E N 1.054 121.283 120.200 0.049 0.000 2.373 92 E HA 0.331 4.681 4.350 -0.000 0.000 0.267 92 E C -0.383 176.240 176.600 0.038 0.000 1.032 92 E CA -0.311 56.116 56.400 0.044 0.000 0.889 92 E CB 0.570 30.301 29.700 0.051 0.000 0.984 92 E HN 0.283 nan 8.360 nan 0.000 0.425 93 K N 2.585 123.005 120.400 0.033 0.000 2.340 93 K HA 0.468 4.788 4.320 -0.000 0.000 0.244 93 K C -1.035 175.583 176.600 0.031 0.000 0.973 93 K CA -0.642 55.664 56.287 0.032 0.000 0.828 93 K CB 1.276 33.792 32.500 0.026 0.000 1.226 93 K HN 0.396 nan 8.250 nan 0.000 0.437 94 L N 3.839 125.082 121.223 0.032 0.000 2.325 94 L HA 0.370 4.710 4.340 -0.000 0.000 0.279 94 L C -1.259 175.626 176.870 0.026 0.000 1.054 94 L CA -1.874 52.984 54.840 0.031 0.000 0.804 94 L CB 1.280 43.361 42.059 0.036 0.000 1.200 94 L HN 0.619 nan 8.230 nan 0.000 0.436 95 P HA -0.130 nan 4.420 nan 0.000 0.219 95 P C 0.245 177.555 177.300 0.016 0.000 1.144 95 P CA 1.272 64.383 63.100 0.018 0.000 0.806 95 P CB -0.072 31.639 31.700 0.018 0.000 0.771 96 T N -5.054 109.511 114.554 0.019 0.000 2.889 96 T HA 0.475 4.825 4.350 -0.000 0.000 0.315 96 T C -3.370 171.344 174.700 0.023 0.000 1.291 96 T CA -2.213 59.897 62.100 0.017 0.000 1.028 96 T CB 2.300 71.178 68.868 0.016 0.000 1.235 96 T HN -0.193 nan 8.240 nan 0.000 0.491 97 P HA 0.458 nan 4.420 nan 0.000 0.275 97 P C -0.687 176.634 177.300 0.035 0.000 1.227 97 P CA -0.496 62.620 63.100 0.026 0.000 0.781 97 P CB 0.466 32.164 31.700 -0.002 0.000 0.906 98 I N -0.634 119.972 120.570 0.060 0.000 2.607 98 I HA 0.475 4.645 4.170 -0.000 0.000 0.305 98 I C -0.128 176.042 176.117 0.088 0.000 0.995 98 I CA -1.429 59.913 61.300 0.069 0.000 1.148 98 I CB 0.915 38.961 38.000 0.075 0.000 1.323 98 I HN 0.064 nan 8.210 nan 0.000 0.461 99 E N 5.585 125.840 120.200 0.092 0.000 1.865 99 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 99 E C -0.759 175.962 176.600 0.201 0.000 1.177 99 E CA -0.215 56.260 56.400 0.125 0.000 0.932 99 E CB -0.237 29.526 29.700 0.106 0.000 1.066 99 E HN 0.623 nan 8.360 nan 0.000 0.405 100 L N 5.070 126.466 121.223 0.289 0.000 2.513 100 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 100 L C -1.729 175.445 176.870 0.506 0.000 1.187 100 L CA -1.525 53.566 54.840 0.418 0.000 0.895 100 L CB 0.348 42.745 42.059 0.564 0.000 1.147 100 L HN 0.399 nan 8.230 nan 0.000 0.483 101 P HA 0.161 nan 4.420 nan 0.000 0.283 101 P C -0.923 176.333 177.300 -0.073 0.000 1.412 101 P CA -0.531 62.631 63.100 0.103 0.000 0.912 101 P CB 1.315 33.056 31.700 0.068 0.000 1.132 102 L N 4.091 125.104 121.223 -0.351 0.000 2.309 102 L HA 0.481 4.820 4.340 -0.000 0.000 0.282 102 L C -0.102 176.548 176.870 -0.366 0.000 1.036 102 L CA -0.221 54.261 54.840 -0.597 0.000 0.806 102 L CB 1.104 42.298 42.059 -1.442 0.000 1.220 102 L HN 0.193 nan 8.230 nan 0.000 0.429 103 K N 4.251 124.485 120.400 -0.277 0.000 2.483 103 K HA 0.586 4.906 4.320 -0.000 0.000 0.256 103 K C -1.461 174.993 176.600 -0.243 0.000 0.961 103 K CA -0.603 55.562 56.287 -0.203 0.000 0.873 103 K CB 1.731 34.155 32.500 -0.128 0.000 1.107 103 K HN 0.479 nan 8.250 nan 0.000 0.432 104 V N 2.809 122.556 119.914 -0.278 0.000 2.732 104 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 104 V C -0.319 175.588 176.094 -0.312 0.000 1.053 104 V CA -0.822 61.256 62.300 -0.370 0.000 0.957 104 V CB 1.785 33.247 31.823 -0.602 0.000 1.018 104 V HN 0.622 nan 8.190 nan 0.000 0.452 105 K N 2.371 122.577 120.400 -0.322 0.000 2.668 105 K HA 0.549 4.869 4.320 -0.000 0.000 0.246 105 K C -1.958 174.477 176.600 -0.274 0.000 0.976 105 K CA -0.371 55.773 56.287 -0.238 0.000 0.902 105 K CB 1.929 34.325 32.500 -0.173 0.000 1.172 105 K HN 0.491 nan 8.250 nan 0.000 0.452 106 V N 5.206 124.967 119.914 -0.257 0.000 2.407 106 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 106 V C 0.227 176.209 176.094 -0.186 0.000 1.037 106 V CA -0.509 61.609 62.300 -0.304 0.000 0.900 106 V CB 0.974 32.651 31.823 -0.244 0.000 0.983 106 V HN 0.898 nan 8.190 nan 0.000 0.459 107 H N 4.288 123.311 119.070 -0.078 0.000 2.445 107 H HA -0.243 4.313 4.556 -0.000 0.000 0.322 107 H C 1.502 176.804 175.328 -0.045 0.000 1.053 107 H CA 1.328 57.346 56.048 -0.051 0.000 1.109 107 H CB -1.144 28.595 29.762 -0.038 0.000 1.546 107 H HN 1.295 nan 8.280 nan 0.000 0.397 108 G N -0.978 107.834 108.800 0.019 0.000 2.454 108 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.225 108 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.225 108 G C 0.375 175.263 174.900 -0.019 0.000 1.138 108 G CA 0.385 45.487 45.100 0.005 0.000 0.667 108 G HN 0.352 nan 8.290 nan 0.000 0.512 109 K N 1.987 122.376 120.400 -0.018 0.000 2.249 109 K HA 0.405 4.725 4.320 -0.000 0.000 0.280 109 K C -0.590 175.972 176.600 -0.062 0.000 1.033 109 K CA -0.469 55.800 56.287 -0.029 0.000 0.946 109 K CB 0.966 33.459 32.500 -0.011 0.000 1.005 109 K HN 0.374 nan 8.250 nan 0.000 0.469 110 D N 0.916 121.281 120.400 -0.057 0.000 2.346 110 D HA -0.015 4.625 4.640 -0.000 0.000 0.260 110 D C -0.196 176.063 176.300 -0.068 0.000 1.252 110 D CA 0.625 54.579 54.000 -0.077 0.000 0.895 110 D CB 0.548 41.314 40.800 -0.057 0.000 1.097 110 D HN 0.211 nan 8.370 nan 0.000 0.489 111 S N 3.276 118.914 115.700 -0.102 0.000 2.562 111 S HA 0.391 4.861 4.470 -0.000 0.000 0.275 111 S C -2.177 172.432 174.600 0.014 0.000 1.281 111 S CA -1.551 56.625 58.200 -0.040 0.000 1.045 111 S CB 0.669 63.829 63.200 -0.067 0.000 0.962 111 S HN 0.321 nan 8.310 nan 0.000 0.503 112 P HA 0.133 nan 4.420 nan 0.000 0.270 112 P C -1.013 176.336 177.300 0.081 0.000 1.223 112 P CA -0.183 62.946 63.100 0.047 0.000 0.785 112 P CB 0.275 31.995 31.700 0.033 0.000 0.923 113 L N 1.692 122.946 121.223 0.052 0.000 2.275 113 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 113 L C 0.729 177.654 176.870 0.091 0.000 1.046 113 L CA -0.326 54.554 54.840 0.067 0.000 0.805 113 L CB 0.514 42.604 42.059 0.052 0.000 1.193 113 L HN 0.320 nan 8.230 nan 0.000 0.426 114 K N 2.299 122.759 120.400 0.101 0.000 2.508 114 K HA 0.442 4.762 4.320 -0.000 0.000 0.260 114 K C -0.822 175.986 176.600 0.347 0.000 0.949 114 K CA -0.889 55.514 56.287 0.194 0.000 0.834 114 K CB 2.068 34.640 32.500 0.121 0.000 1.365 114 K HN 0.335 nan 8.250 nan 0.000 0.437 115 Y N -1.797 118.526 120.300 0.039 0.000 4.522 115 Y HA -0.330 4.220 4.550 -0.000 0.000 0.299 115 Y C -0.003 175.956 175.900 0.100 0.000 1.035 115 Y CA 0.920 59.046 58.100 0.043 0.000 2.036 115 Y CB -1.645 36.823 38.460 0.013 0.000 1.132 115 Y HN 0.741 nan 8.280 nan 0.000 0.471 116 W N 5.293 126.661 121.300 0.113 0.000 2.476 116 W HA 0.159 4.819 4.660 -0.000 0.000 0.338 116 W C -1.584 174.940 176.519 0.008 0.000 1.328 116 W CA -0.773 56.606 57.345 0.057 0.000 1.300 116 W CB 0.493 29.983 29.460 0.050 0.000 1.252 116 W HN 0.017 nan 8.180 nan 0.000 0.568 117 P HA 0.124 nan 4.420 nan 0.000 0.280 117 P C -1.343 175.484 177.300 -0.788 0.000 1.278 117 P CA 0.141 62.730 63.100 -0.852 0.000 0.787 117 P CB 0.471 31.495 31.700 -1.127 0.000 1.163 118 K N 0.196 120.193 120.400 -0.672 0.000 2.588 118 K HA 0.417 4.737 4.320 -0.000 0.000 0.250 118 K C -1.656 174.722 176.600 -0.369 0.000 0.972 118 K CA -0.388 55.701 56.287 -0.330 0.000 0.821 118 K CB 0.555 32.939 32.500 -0.192 0.000 1.249 118 K HN 0.169 nan 8.250 nan 0.000 0.442 119 F N 1.720 121.586 119.950 -0.140 0.000 2.458 119 F HA 0.271 4.798 4.527 -0.000 0.000 0.330 119 F C 1.124 176.889 175.800 -0.059 0.000 1.082 119 F CA -0.668 57.271 58.000 -0.103 0.000 0.995 119 F CB 1.568 40.508 39.000 -0.100 0.000 1.170 119 F HN 0.569 nan 8.300 nan 0.000 0.478 120 D N 0.431 120.921 120.400 0.150 0.000 2.379 120 D HA 0.075 4.715 4.640 -0.000 0.000 0.208 120 D C 0.084 176.429 176.300 0.074 0.000 1.065 120 D CA 0.397 54.444 54.000 0.079 0.000 0.848 120 D CB 0.282 41.103 40.800 0.035 0.000 0.949 120 D HN 0.353 nan 8.370 nan 0.000 0.509 121 K N 0.458 120.914 120.400 0.093 0.000 2.218 121 K HA 0.095 4.415 4.320 -0.000 0.000 0.276 121 K C 1.036 177.655 176.600 0.031 0.000 1.022 121 K CA -0.315 56.004 56.287 0.054 0.000 0.946 121 K CB 1.745 34.272 32.500 0.045 0.000 1.000 121 K HN -0.240 nan 8.250 nan 0.000 0.468 122 K N 2.200 122.617 120.400 0.029 0.000 2.026 122 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 122 K C 0.108 176.712 176.600 0.007 0.000 1.048 122 K CA 1.587 57.889 56.287 0.024 0.000 0.929 122 K CB 0.177 32.697 32.500 0.034 0.000 0.713 122 K HN 0.624 nan 8.250 nan 0.000 0.439 123 Q N -0.248 119.554 119.800 0.005 0.000 2.372 123 Q HA 0.546 4.886 4.340 -0.000 0.000 0.273 123 Q C -1.297 174.676 176.000 -0.046 0.000 1.078 123 Q CA -0.868 54.924 55.803 -0.017 0.000 0.806 123 Q CB 1.935 30.685 28.738 0.019 0.000 1.332 123 Q HN 0.071 nan 8.270 nan 0.000 0.435 124 L N 1.594 122.752 121.223 -0.108 0.000 2.370 124 L HA 0.850 5.190 4.340 -0.000 0.000 0.266 124 L C -0.295 176.492 176.870 -0.139 0.000 1.002 124 L CA -1.285 53.468 54.840 -0.145 0.000 0.818 124 L CB 2.190 44.065 42.059 -0.308 0.000 1.325 124 L HN 0.949 nan 8.230 nan 0.000 0.418 125 A N 2.022 124.780 122.820 -0.102 0.000 2.425 125 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 125 A C 1.042 178.515 177.584 -0.185 0.000 1.077 125 A CA -0.016 51.932 52.037 -0.150 0.000 0.781 125 A CB 0.179 19.147 19.000 -0.052 0.000 1.020 125 A HN 0.798 nan 8.150 nan 0.000 0.494 126 I N 1.195 121.646 120.570 -0.198 0.000 2.315 126 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 126 I C 2.574 178.503 176.117 -0.314 0.000 1.117 126 I CA 1.842 63.048 61.300 -0.155 0.000 1.404 126 I CB -0.133 37.871 38.000 0.007 0.000 1.071 126 I HN 0.832 nan 8.210 nan 0.000 0.419 127 S N -0.681 114.737 115.700 -0.470 0.000 2.442 127 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 127 S C 1.897 176.307 174.600 -0.316 0.000 1.007 127 S CA 1.521 59.172 58.200 -0.915 0.000 0.965 127 S CB -0.753 62.181 63.200 -0.444 0.000 0.773 127 S HN 0.358 nan 8.310 nan 0.000 0.504 128 T N 3.119 117.579 114.554 -0.158 0.000 2.770 128 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 128 T C 1.682 176.336 174.700 -0.077 0.000 1.039 128 T CA 1.293 63.364 62.100 -0.049 0.000 1.142 128 T CB -0.508 68.322 68.868 -0.064 0.000 0.868 128 T HN 0.336 nan 8.240 nan 0.000 0.435 129 L N 1.103 122.190 121.223 -0.226 0.000 2.191 129 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 129 L C 2.425 179.036 176.870 -0.431 0.000 1.103 129 L CA 1.286 55.944 54.840 -0.303 0.000 0.769 129 L CB -0.579 41.249 42.059 -0.385 0.000 0.908 129 L HN 0.272 nan 8.230 nan 0.000 0.438 130 D N 0.060 120.200 120.400 -0.434 0.000 2.117 130 D HA -0.258 4.382 4.640 -0.000 0.000 0.198 130 D C 2.010 178.328 176.300 0.030 0.000 0.982 130 D CA 1.139 54.935 54.000 -0.340 0.000 0.828 130 D CB -0.034 40.681 40.800 -0.142 0.000 0.967 130 D HN 0.241 nan 8.370 nan 0.000 0.464 131 F N 0.749 120.749 119.950 0.084 0.000 2.293 131 F HA 0.043 4.570 4.527 -0.000 0.000 0.297 131 F C 2.143 178.076 175.800 0.221 0.000 1.089 131 F CA 0.788 58.965 58.000 0.296 0.000 1.377 131 F CB 0.133 39.246 39.000 0.190 0.000 1.051 131 F HN -0.133 nan 8.300 nan 0.000 0.511 132 E N 0.737 121.092 120.200 0.258 0.000 2.047 132 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 132 E C 2.389 179.161 176.600 0.286 0.000 0.987 132 E CA 1.586 58.148 56.400 0.269 0.000 0.799 132 E CB -0.458 29.426 29.700 0.307 0.000 0.752 132 E HN 0.484 nan 8.360 nan 0.000 0.449 133 I N 0.752 121.410 120.570 0.147 0.000 2.133 133 I HA -0.240 3.930 4.170 -0.000 0.000 0.238 133 I C 2.566 178.638 176.117 -0.075 0.000 1.074 133 I CA 1.069 62.386 61.300 0.028 0.000 1.342 133 I CB -0.301 37.499 38.000 -0.333 0.000 1.053 133 I HN -0.036 nan 8.210 nan 0.000 0.404 134 R N -0.169 120.230 120.500 -0.168 0.000 2.152 134 R HA -0.219 4.121 4.340 -0.000 0.000 0.232 134 R C 2.280 178.465 176.300 -0.191 0.000 1.117 134 R CA 1.490 57.446 56.100 -0.240 0.000 0.981 134 R CB -0.666 29.322 30.300 -0.519 0.000 0.870 134 R HN 0.508 nan 8.270 nan 0.000 0.451 135 H N 1.101 120.010 119.070 -0.269 0.000 2.428 135 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 135 H C 2.202 177.456 175.328 -0.124 0.000 1.062 135 H CA 1.809 57.691 56.048 -0.278 0.000 1.350 135 H CB 0.098 29.555 29.762 -0.508 0.000 1.403 135 H HN 0.198 nan 8.280 nan 0.000 0.533 136 Q N 0.491 120.150 119.800 -0.236 0.000 2.079 136 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 136 Q C 2.017 177.874 176.000 -0.238 0.000 0.974 136 Q CA 1.924 57.604 55.803 -0.206 0.000 0.840 136 Q CB -0.366 28.458 28.738 0.144 0.000 0.898 136 Q HN 0.604 nan 8.270 nan 0.000 0.430 137 L N 0.830 121.966 121.223 -0.145 0.000 2.056 137 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 137 L C 2.775 179.533 176.870 -0.187 0.000 1.078 137 L CA 1.646 56.433 54.840 -0.089 0.000 0.749 137 L CB -1.154 40.805 42.059 -0.167 0.000 0.901 137 L HN 0.526 nan 8.230 nan 0.000 0.433 138 T N -3.103 111.317 114.554 -0.224 0.000 2.737 138 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 138 T C 1.897 176.481 174.700 -0.193 0.000 1.038 138 T CA 0.787 62.790 62.100 -0.162 0.000 1.144 138 T CB -0.201 68.666 68.868 -0.003 0.000 0.866 138 T HN 0.181 nan 8.240 nan 0.000 0.434 139 Q N 1.175 120.784 119.800 -0.319 0.000 1.965 139 Q HA 0.098 4.438 4.340 -0.000 0.000 0.200 139 Q C 2.547 178.301 176.000 -0.411 0.000 0.981 139 Q CA 1.275 56.877 55.803 -0.335 0.000 0.834 139 Q CB -0.816 27.668 28.738 -0.423 0.000 0.900 139 Q HN 0.543 nan 8.270 nan 0.000 0.426 140 I N 0.445 120.658 120.570 -0.596 0.000 2.202 140 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 140 I C 1.932 177.688 176.117 -0.602 0.000 1.091 140 I CA 1.352 62.227 61.300 -0.709 0.000 1.368 140 I CB -0.429 36.993 38.000 -0.964 0.000 1.058 140 I HN 0.278 nan 8.210 nan 0.000 0.410 141 H N 0.019 118.946 119.070 -0.239 0.000 2.529 141 H HA 0.358 4.914 4.556 -0.000 0.000 0.277 141 H C 1.622 176.845 175.328 -0.175 0.000 1.004 141 H CA 0.742 56.672 56.048 -0.197 0.000 1.167 141 H CB 0.214 29.847 29.762 -0.214 0.000 1.445 141 H HN 0.415 nan 8.280 nan 0.000 0.554 142 G N 1.603 110.348 108.800 -0.092 0.000 2.155 142 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 142 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 142 G C 0.250 175.093 174.900 -0.095 0.000 0.983 142 G CA 0.295 45.352 45.100 -0.071 0.000 0.676 142 G HN 0.361 nan 8.290 nan 0.000 0.528 143 L N 0.060 121.169 121.223 -0.191 0.000 2.540 143 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 143 L C 1.211 177.877 176.870 -0.341 0.000 1.212 143 L CA 0.639 55.243 54.840 -0.394 0.000 0.893 143 L CB -0.565 41.117 42.059 -0.628 0.000 1.138 143 L HN 0.732 nan 8.230 nan 0.000 0.491 144 Y N 2.682 123.001 120.300 0.032 0.000 4.729 144 Y HA -0.266 4.284 4.550 -0.000 0.000 0.239 144 Y C 1.308 177.241 175.900 0.056 0.000 1.043 144 Y CA 1.061 59.196 58.100 0.059 0.000 2.045 144 Y CB -2.084 36.432 38.460 0.094 0.000 1.599 144 Y HN 0.694 nan 8.280 nan 0.000 0.655 145 R N -0.320 120.265 120.500 0.142 0.000 2.476 145 R HA 0.455 4.795 4.340 -0.000 0.000 0.276 145 R C -0.117 176.232 176.300 0.081 0.000 0.941 145 R CA 0.739 56.903 56.100 0.106 0.000 1.088 145 R CB 0.967 31.307 30.300 0.067 0.000 1.216 145 R HN 0.189 nan 8.270 nan 0.000 0.533 146 S N -1.272 114.479 115.700 0.086 0.000 2.537 146 S HA 0.189 4.659 4.470 -0.000 0.000 0.270 146 S C 0.310 174.961 174.600 0.085 0.000 1.142 146 S CA -0.833 57.410 58.200 0.072 0.000 0.870 146 S CB 1.999 65.235 63.200 0.061 0.000 1.112 146 S HN -0.095 nan 8.310 nan 0.000 0.466 147 S N 1.599 117.342 115.700 0.072 0.000 2.419 147 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 147 S C 1.478 176.123 174.600 0.076 0.000 1.016 147 S CA 1.493 59.735 58.200 0.071 0.000 0.974 147 S CB -0.344 62.887 63.200 0.051 0.000 0.786 147 S HN 0.913 nan 8.310 nan 0.000 0.492 148 D N 0.688 121.134 120.400 0.078 0.000 2.340 148 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 148 D C 0.137 176.567 176.300 0.217 0.000 1.039 148 D CA 0.238 54.299 54.000 0.102 0.000 0.866 148 D CB 0.042 40.866 40.800 0.040 0.000 0.913 148 D HN 0.209 nan 8.370 nan 0.000 0.523 149 K N 0.360 120.841 120.400 0.135 0.000 2.920 149 K HA 0.167 4.487 4.320 -0.000 0.000 0.175 149 K C -0.377 176.235 176.600 0.020 0.000 1.099 149 K CA -0.149 56.169 56.287 0.051 0.000 0.939 149 K CB 1.188 33.680 32.500 -0.014 0.000 1.148 149 K HN 0.036 nan 8.250 nan 0.000 0.613 150 T N -2.593 112.003 114.554 0.070 0.000 3.442 150 T HA 0.415 4.765 4.350 -0.000 0.000 0.295 150 T C 0.406 175.188 174.700 0.137 0.000 1.007 150 T CA -0.494 61.696 62.100 0.151 0.000 0.962 150 T CB 0.929 69.909 68.868 0.187 0.000 1.187 150 T HN 0.379 nan 8.240 nan 0.000 0.490 151 G N -1.235 107.595 108.800 0.050 0.000 2.548 151 G HA2 0.763 4.723 3.960 -0.000 0.000 0.301 151 G HA3 0.763 4.723 3.960 -0.000 0.000 0.301 151 G C -0.239 174.658 174.900 -0.005 0.000 1.349 151 G CA -0.102 45.031 45.100 0.055 0.000 0.792 151 G HN 1.202 nan 8.290 nan 0.000 0.481 152 G N -1.613 107.205 108.800 0.030 0.000 2.265 152 G HA2 0.616 4.576 3.960 -0.000 0.000 0.246 152 G HA3 0.616 4.576 3.960 -0.000 0.000 0.246 152 G C -1.002 173.947 174.900 0.082 0.000 1.299 152 G CA 0.450 45.560 45.100 0.018 0.000 1.117 152 G HN 2.502 nan 8.290 nan 0.000 0.485 153 Y N -1.911 118.347 120.300 -0.070 0.000 2.641 153 Y HA 0.710 5.260 4.550 -0.000 0.000 0.333 153 Y C -0.841 175.041 175.900 -0.030 0.000 1.174 153 Y CA -1.887 56.149 58.100 -0.107 0.000 1.057 153 Y CB 0.563 38.933 38.460 -0.149 0.000 1.322 153 Y HN 1.355 nan 8.280 nan 0.000 0.457 154 W N 2.199 123.482 121.300 -0.029 0.000 2.639 154 W HA 0.815 5.475 4.660 -0.000 0.000 0.347 154 W C -1.613 175.015 176.519 0.181 0.000 1.067 154 W CA -1.215 56.086 57.345 -0.074 0.000 1.218 154 W CB 1.988 31.419 29.460 -0.049 0.000 1.393 154 W HN 0.819 nan 8.180 nan 0.000 0.557 155 K N 3.354 124.039 120.400 0.474 0.000 2.652 155 K HA 0.356 4.676 4.320 -0.000 0.000 0.249 155 K C -1.485 175.355 176.600 0.400 0.000 0.986 155 K CA -0.544 55.980 56.287 0.396 0.000 0.867 155 K CB 1.596 34.308 32.500 0.353 0.000 1.201 155 K HN 0.624 nan 8.250 nan 0.000 0.450 156 I N 2.415 123.289 120.570 0.506 0.000 2.472 156 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 156 I C 0.006 176.298 176.117 0.293 0.000 1.016 156 I CA -0.271 61.254 61.300 0.376 0.000 1.348 156 I CB 1.888 40.138 38.000 0.416 0.000 1.417 156 I HN 0.453 nan 8.210 nan 0.000 0.521 157 T N 6.538 121.212 114.554 0.201 0.000 2.890 157 T HA 0.433 4.783 4.350 -0.000 0.000 0.295 157 T C -0.044 174.733 174.700 0.129 0.000 0.993 157 T CA -0.711 61.472 62.100 0.138 0.000 0.979 157 T CB 1.050 69.974 68.868 0.092 0.000 0.967 157 T HN 0.262 nan 8.240 nan 0.000 0.441 158 M N 2.524 122.201 119.600 0.128 0.000 2.163 158 M HA 0.319 4.799 4.480 -0.000 0.000 0.305 158 M C 1.535 177.878 176.300 0.072 0.000 1.166 158 M CA -0.591 54.778 55.300 0.115 0.000 1.132 158 M CB 0.131 32.812 32.600 0.135 0.000 1.413 158 M HN 0.400 nan 8.290 nan 0.000 0.478 159 N N 1.524 120.264 118.700 0.065 0.000 2.223 159 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 159 N C 0.860 176.392 175.510 0.036 0.000 1.016 159 N CA 1.288 54.367 53.050 0.048 0.000 0.863 159 N CB -0.205 38.309 38.487 0.045 0.000 0.983 159 N HN 0.617 nan 8.380 nan 0.000 0.429 160 D N -1.045 119.377 120.400 0.037 0.000 2.363 160 D HA 0.039 4.679 4.640 -0.000 0.000 0.226 160 D C 1.323 177.630 176.300 0.011 0.000 1.020 160 D CA 0.998 55.012 54.000 0.024 0.000 0.892 160 D CB 0.006 40.822 40.800 0.026 0.000 0.900 160 D HN 0.286 nan 8.370 nan 0.000 0.531 161 G N 0.419 109.227 108.800 0.013 0.000 2.493 161 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.206 161 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.206 161 G C 0.400 175.288 174.900 -0.021 0.000 1.109 161 G CA 0.212 45.311 45.100 -0.002 0.000 0.689 161 G HN 0.793 nan 8.290 nan 0.000 0.516 162 S N 1.269 116.944 115.700 -0.041 0.000 2.561 162 S HA 0.435 4.905 4.470 -0.000 0.000 0.294 162 S C 0.392 174.915 174.600 -0.129 0.000 1.294 162 S CA 1.213 59.345 58.200 -0.114 0.000 1.055 162 S CB 1.018 64.130 63.200 -0.146 0.000 0.819 162 S HN 1.958 nan 8.310 nan 0.000 0.503 163 T N -0.714 113.703 114.554 -0.228 0.000 2.907 163 T HA 0.726 5.076 4.350 -0.000 0.000 0.290 163 T C -1.366 173.122 174.700 -0.353 0.000 1.066 163 T CA -0.819 61.192 62.100 -0.147 0.000 1.012 163 T CB 0.849 69.686 68.868 -0.053 0.000 1.184 163 T HN 0.660 nan 8.240 nan 0.000 0.522 164 Y N 0.033 120.372 120.300 0.065 0.000 2.534 164 Y HA 0.636 5.186 4.550 0.000 0.000 0.345 164 Y C -0.062 175.811 175.900 -0.044 0.000 1.031 164 Y CA -0.888 57.242 58.100 0.050 0.000 1.022 164 Y CB 2.484 41.066 38.460 0.204 0.000 1.292 164 Y HN 1.064 nan 8.280 nan 0.000 0.459 165 Q N 0.310 120.024 119.800 -0.143 0.000 2.648 165 Q HA 0.873 5.213 4.340 -0.000 0.000 0.300 165 Q C -1.836 173.653 176.000 -0.850 0.000 0.954 165 Q CA -1.014 54.437 55.803 -0.586 0.000 0.757 165 Q CB 2.576 31.155 28.738 -0.264 0.000 1.482 165 Q HN 0.533 nan 8.270 nan 0.000 0.437 166 S N -0.259 114.816 115.700 -1.041 0.000 2.550 166 S HA 0.349 4.819 4.470 -0.000 0.000 0.270 166 S C -2.169 172.217 174.600 -0.358 0.000 1.145 166 S CA -0.594 57.202 58.200 -0.674 0.000 0.852 166 S CB 1.755 64.546 63.200 -0.681 0.000 1.119 166 S HN 0.738 nan 8.310 nan 0.000 0.465 167 D N 2.461 122.769 120.400 -0.153 0.000 2.274 167 D HA 0.303 4.943 4.640 -0.000 0.000 0.239 167 D C 1.102 177.430 176.300 0.045 0.000 1.104 167 D CA -0.429 53.551 54.000 -0.033 0.000 0.840 167 D CB 0.580 41.362 40.800 -0.029 0.000 1.100 167 D HN 0.457 nan 8.370 nan 0.000 0.477 168 L N 2.854 124.124 121.223 0.078 0.000 2.549 168 L HA -0.092 4.248 4.340 -0.000 0.000 0.230 168 L C 2.096 179.112 176.870 0.243 0.000 1.162 168 L CA 0.954 55.884 54.840 0.149 0.000 0.834 168 L CB -0.531 41.555 42.059 0.046 0.000 0.947 168 L HN 0.498 nan 8.230 nan 0.000 0.452 169 S N -1.238 114.558 115.700 0.160 0.000 2.528 169 S HA 0.060 4.530 4.470 -0.000 0.000 0.219 169 S C 0.698 175.369 174.600 0.119 0.000 0.985 169 S CA -0.133 58.161 58.200 0.158 0.000 0.914 169 S CB 0.164 63.423 63.200 0.098 0.000 0.776 169 S HN 0.349 nan 8.310 nan 0.000 0.526 170 K N 0.505 120.972 120.400 0.112 0.000 2.400 170 K HA 0.469 4.789 4.320 -0.000 0.000 0.246 170 K C -0.972 175.709 176.600 0.135 0.000 0.995 170 K CA -0.993 55.341 56.287 0.079 0.000 0.840 170 K CB 1.492 34.012 32.500 0.033 0.000 1.293 170 K HN 0.033 nan 8.250 nan 0.000 0.445 171 K N 0.949 121.410 120.400 0.103 0.000 2.219 171 K HA 0.119 4.439 4.320 -0.000 0.000 0.258 171 K C -0.616 176.100 176.600 0.193 0.000 1.008 171 K CA -0.405 55.982 56.287 0.167 0.000 0.928 171 K CB 0.339 32.812 32.500 -0.045 0.000 0.983 171 K HN 0.441 nan 8.250 nan 0.000 0.484 172 F N 2.386 122.416 119.950 0.134 0.000 2.629 172 F HA -0.065 4.462 4.527 -0.000 0.000 0.377 172 F C 0.397 176.123 175.800 -0.124 0.000 1.101 172 F CA 0.551 58.555 58.000 0.006 0.000 1.301 172 F CB 0.429 39.364 39.000 -0.108 0.000 1.062 172 F HN 0.595 nan 8.300 nan 0.000 0.583 173 E N 5.481 125.272 120.200 -0.683 0.000 1.775 173 E HA -0.024 4.326 4.350 -0.000 0.000 0.266 173 E C 0.202 176.618 176.600 -0.306 0.000 1.191 173 E CA 0.002 56.161 56.400 -0.402 0.000 1.048 173 E CB -0.077 29.413 29.700 -0.350 0.000 1.081 173 E HN 0.711 nan 8.360 nan 0.000 0.434 174 Y N 1.898 122.272 120.300 0.124 0.000 2.165 174 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 174 Y C 2.057 178.100 175.900 0.238 0.000 1.155 174 Y CA 1.953 60.240 58.100 0.311 0.000 1.164 174 Y CB -0.244 38.379 38.460 0.271 0.000 0.978 174 Y HN 0.613 nan 8.280 nan 0.000 0.513 175 N N -1.090 117.790 118.700 0.300 0.000 2.512 175 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 175 N C 1.010 176.676 175.510 0.260 0.000 1.073 175 N CA 1.391 54.585 53.050 0.240 0.000 0.911 175 N CB -0.389 38.193 38.487 0.158 0.000 0.964 175 N HN 0.384 nan 8.380 nan 0.000 0.447 176 T N -2.800 111.896 114.554 0.236 0.000 3.132 176 T HA 0.100 4.450 4.350 -0.000 0.000 0.274 176 T C 0.116 174.985 174.700 0.282 0.000 1.011 176 T CA -0.602 61.681 62.100 0.305 0.000 0.899 176 T CB 0.057 69.006 68.868 0.134 0.000 1.089 176 T HN 0.144 nan 8.240 nan 0.000 0.543 177 E N 2.474 122.874 120.200 0.333 0.000 2.480 177 E HA 0.064 4.414 4.350 -0.000 0.000 0.258 177 E C -0.011 176.835 176.600 0.411 0.000 0.984 177 E CA -0.098 56.538 56.400 0.393 0.000 0.930 177 E CB 0.506 30.565 29.700 0.599 0.000 0.936 177 E HN 0.245 nan 8.360 nan 0.000 0.466 178 K N 4.666 125.239 120.400 0.287 0.000 2.118 178 K HA 0.328 4.648 4.320 -0.000 0.000 0.240 178 K C -2.121 174.535 176.600 0.094 0.000 1.035 178 K CA -1.615 54.827 56.287 0.259 0.000 0.899 178 K CB -0.015 32.653 32.500 0.281 0.000 1.085 178 K HN 0.479 nan 8.250 nan 0.000 0.498 179 P HA 0.254 nan 4.420 nan 0.000 0.276 179 P C -2.509 174.696 177.300 -0.158 0.000 1.252 179 P CA -1.580 61.502 63.100 -0.030 0.000 0.802 179 P CB -0.426 31.389 31.700 0.191 0.000 1.035 180 P HA 0.018 nan 4.420 nan 0.000 0.271 180 P C -0.154 177.101 177.300 -0.076 0.000 1.212 180 P CA 0.725 63.739 63.100 -0.144 0.000 0.788 180 P CB 0.128 31.812 31.700 -0.028 0.000 0.865 181 I N -2.440 118.076 120.570 -0.091 0.000 3.174 181 I HA 0.508 4.678 4.170 -0.000 0.000 0.313 181 I C -0.861 175.241 176.117 -0.026 0.000 1.155 181 I CA -1.225 60.050 61.300 -0.040 0.000 0.977 181 I CB 2.242 40.199 38.000 -0.072 0.000 1.248 181 I HN 0.032 nan 8.210 nan 0.000 0.453 182 N N 3.435 122.141 118.700 0.010 0.000 2.406 182 N HA 0.286 5.025 4.740 -0.000 0.000 0.251 182 N C 1.093 176.606 175.510 0.004 0.000 1.069 182 N CA -0.263 52.793 53.050 0.010 0.000 0.947 182 N CB 1.941 40.446 38.487 0.030 0.000 1.111 182 N HN 0.759 nan 8.380 nan 0.000 0.497 183 I N -0.822 119.733 120.570 -0.025 0.000 2.756 183 I HA -0.142 4.028 4.170 -0.000 0.000 0.262 183 I C 1.268 177.398 176.117 0.021 0.000 1.225 183 I CA 1.118 62.402 61.300 -0.026 0.000 1.472 183 I CB -0.134 37.810 38.000 -0.093 0.000 1.094 183 I HN 0.294 nan 8.210 nan 0.000 0.454 184 D N 1.160 121.576 120.400 0.028 0.000 2.355 184 D HA -0.150 4.489 4.640 -0.000 0.000 0.218 184 D C 1.264 177.592 176.300 0.046 0.000 1.004 184 D CA 0.566 54.590 54.000 0.041 0.000 0.880 184 D CB -0.050 40.772 40.800 0.037 0.000 0.911 184 D HN 0.603 nan 8.370 nan 0.000 0.528 185 E N -0.072 120.157 120.200 0.048 0.000 2.498 185 E HA 0.254 4.604 4.350 -0.000 0.000 0.203 185 E C 0.268 176.911 176.600 0.071 0.000 1.013 185 E CA -0.305 56.130 56.400 0.057 0.000 0.927 185 E CB 0.893 30.628 29.700 0.059 0.000 1.012 185 E HN 0.276 nan 8.360 nan 0.000 0.482 186 I N 1.842 122.456 120.570 0.073 0.000 2.533 186 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 186 I C 1.375 177.542 176.117 0.083 0.000 1.109 186 I CA 0.330 61.684 61.300 0.089 0.000 1.412 186 I CB 0.960 39.012 38.000 0.087 0.000 1.396 186 I HN 0.006 nan 8.210 nan 0.000 0.543 187 K N 4.003 124.452 120.400 0.083 0.000 2.063 187 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 187 K C 0.258 176.898 176.600 0.068 0.000 1.039 187 K CA 0.933 57.261 56.287 0.068 0.000 0.957 187 K CB 0.395 32.930 32.500 0.059 0.000 0.764 187 K HN 0.791 nan 8.250 nan 0.000 0.447 188 T N -0.964 113.635 114.554 0.074 0.000 2.912 188 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 188 T C -0.422 174.325 174.700 0.078 0.000 1.052 188 T CA -0.882 61.256 62.100 0.063 0.000 0.996 188 T CB 1.707 70.603 68.868 0.048 0.000 1.070 188 T HN 0.039 nan 8.240 nan 0.000 0.465 189 I N 2.168 122.765 120.570 0.045 0.000 2.382 189 I HA 0.434 4.604 4.170 -0.000 0.000 0.286 189 I C -0.261 175.839 176.117 -0.029 0.000 1.002 189 I CA -0.771 60.551 61.300 0.036 0.000 1.135 189 I CB 1.567 39.559 38.000 -0.014 0.000 1.288 189 I HN 0.679 nan 8.210 nan 0.000 0.448 190 E N 4.643 124.858 120.200 0.026 0.000 2.235 190 E HA 0.868 5.218 4.350 -0.000 0.000 0.265 190 E C -0.791 175.756 176.600 -0.088 0.000 0.940 190 E CA -0.799 55.574 56.400 -0.044 0.000 0.819 190 E CB 2.432 32.139 29.700 0.012 0.000 1.206 190 E HN 0.674 nan 8.360 nan 0.000 0.409 191 A N 1.643 124.325 122.820 -0.230 0.000 2.549 191 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 191 A C -1.396 175.926 177.584 -0.437 0.000 1.061 191 A CA -0.579 51.271 52.037 -0.311 0.000 0.690 191 A CB 1.778 20.625 19.000 -0.255 0.000 1.287 191 A HN 0.591 nan 8.150 nan 0.000 0.402 192 E N 1.459 121.335 120.200 -0.540 0.000 2.307 192 E HA 0.484 4.834 4.350 -0.000 0.000 0.280 192 E C -1.727 174.659 176.600 -0.355 0.000 0.900 192 E CA -0.301 55.827 56.400 -0.454 0.000 0.790 192 E CB 1.443 30.834 29.700 -0.516 0.000 1.261 192 E HN 0.630 nan 8.360 nan 0.000 0.405 193 I N 3.852 124.225 120.570 -0.329 0.000 2.392 193 I HA 0.399 4.569 4.170 -0.000 0.000 0.295 193 I C -0.123 175.809 176.117 -0.308 0.000 0.985 193 I CA -0.451 60.662 61.300 -0.312 0.000 1.221 193 I CB 1.271 39.042 38.000 -0.381 0.000 1.366 193 I HN 0.564 nan 8.210 nan 0.000 0.467 194 N N 0.000 118.601 118.700 -0.165 0.000 1.763 194 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 194 N CA 0.000 53.051 53.050 0.001 0.000 0.885 194 N CB 0.000 38.523 38.487 0.061 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667