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 2a57_1_D DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.982 176.870 0.186 0.000 1.165 13 L CA 0.000 54.922 54.840 0.136 0.000 0.813 13 L CB 0.000 42.157 42.059 0.163 0.000 0.961 14 K N 1.592 122.059 120.400 0.113 0.000 2.371 14 K HA 0.818 5.138 4.320 -0.000 0.000 0.251 14 K C -0.143 176.510 176.600 0.089 0.000 0.934 14 K CA -0.866 55.486 56.287 0.108 0.000 0.798 14 K CB 2.983 35.514 32.500 0.052 0.000 1.204 14 K HN 0.687 nan 8.250 nan 0.000 0.427 15 G N 2.585 111.440 108.800 0.093 0.000 3.881 15 G HA2 0.304 4.264 3.960 -0.000 0.000 0.319 15 G HA3 0.304 4.264 3.960 -0.000 0.000 0.319 15 G C -2.302 172.630 174.900 0.053 0.000 1.472 15 G CA -1.066 44.071 45.100 0.061 0.000 0.851 15 G HN 0.255 nan 8.290 nan 0.000 0.495 16 P HA -0.038 nan 4.420 nan 0.000 0.219 16 P C 1.283 178.601 177.300 0.030 0.000 1.150 16 P CA 0.958 64.080 63.100 0.036 0.000 0.814 16 P CB 0.490 32.207 31.700 0.028 0.000 0.787 17 E N -0.974 119.241 120.200 0.026 0.000 2.476 17 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 17 E C 0.206 176.819 176.600 0.022 0.000 1.064 17 E CA -0.172 56.239 56.400 0.020 0.000 0.866 17 E CB -0.168 29.541 29.700 0.014 0.000 0.952 17 E HN 0.299 nan 8.360 nan 0.000 0.492 18 L N 1.498 122.740 121.223 0.032 0.000 2.349 18 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 18 L C 0.401 177.303 176.870 0.053 0.000 1.115 18 L CA -0.173 54.691 54.840 0.040 0.000 0.820 18 L CB 0.830 42.913 42.059 0.041 0.000 1.135 18 L HN -0.117 nan 8.230 nan 0.000 0.445 19 R N 3.996 124.537 120.500 0.069 0.000 2.310 19 R HA 0.565 4.904 4.340 -0.000 0.000 0.324 19 R C -1.005 175.427 176.300 0.220 0.000 0.955 19 R CA -0.716 55.454 56.100 0.117 0.000 0.830 19 R CB 1.594 31.918 30.300 0.040 0.000 1.154 19 R HN 0.384 nan 8.270 nan 0.000 0.458 20 I N 4.321 125.017 120.570 0.210 0.000 2.474 20 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 20 I C -0.431 175.714 176.117 0.047 0.000 1.005 20 I CA -1.117 60.264 61.300 0.135 0.000 1.113 20 I CB 1.564 39.599 38.000 0.060 0.000 1.289 20 I HN 0.404 nan 8.210 nan 0.000 0.436 21 L N 7.402 128.490 121.223 -0.226 0.000 2.329 21 L HA 0.642 4.982 4.340 -0.000 0.000 0.279 21 L C -0.912 175.812 176.870 -0.242 0.000 1.014 21 L CA -0.119 54.413 54.840 -0.512 0.000 0.814 21 L CB 1.334 42.648 42.059 -1.242 0.000 1.257 21 L HN 0.411 nan 8.230 nan 0.000 0.424 22 I N 5.750 126.227 120.570 -0.154 0.000 2.468 22 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 22 I C -1.085 175.005 176.117 -0.045 0.000 1.038 22 I CA -0.685 60.582 61.300 -0.055 0.000 1.083 22 I CB 1.921 39.941 38.000 0.032 0.000 1.223 22 I HN 0.284 nan 8.210 nan 0.000 0.443 23 V N 5.841 125.716 119.914 -0.065 0.000 2.459 23 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 23 V C -0.632 175.456 176.094 -0.011 0.000 1.029 23 V CA -0.585 61.663 62.300 -0.088 0.000 0.874 23 V CB 1.537 33.289 31.823 -0.118 0.000 0.985 23 V HN 0.837 nan 8.190 nan 0.000 0.438 24 H N 2.208 121.272 119.070 -0.011 0.000 2.851 24 H HA 0.899 5.455 4.556 -0.000 0.000 0.372 24 H C -0.340 175.008 175.328 0.034 0.000 1.158 24 H CA -0.259 55.797 56.048 0.013 0.000 1.159 24 H CB 1.501 31.285 29.762 0.036 0.000 1.757 24 H HN 0.794 nan 8.280 nan 0.000 0.546 25 A N 1.774 124.711 122.820 0.194 0.000 2.240 25 A HA 0.475 4.795 4.320 -0.000 0.000 0.292 25 A C 0.683 178.455 177.584 0.313 0.000 1.121 25 A CA -0.815 51.326 52.037 0.174 0.000 0.851 25 A CB 0.521 19.618 19.000 0.162 0.000 1.167 25 A HN 0.883 nan 8.150 nan 0.000 0.503 26 R N -1.530 119.130 120.500 0.266 0.000 2.437 26 R HA 0.136 4.476 4.340 -0.000 0.000 0.257 26 R C -0.921 175.499 176.300 0.200 0.000 0.927 26 R CA -0.069 56.172 56.100 0.234 0.000 1.078 26 R CB 0.165 30.557 30.300 0.152 0.000 1.161 26 R HN 0.674 nan 8.270 nan 0.000 0.529 27 Y N 1.891 122.250 120.300 0.098 0.000 2.397 27 Y HA -0.014 4.535 4.550 -0.000 0.000 0.335 27 Y C 0.727 176.674 175.900 0.078 0.000 1.213 27 Y CA 0.197 58.346 58.100 0.083 0.000 1.391 27 Y CB 0.414 38.928 38.460 0.090 0.000 1.293 27 Y HN 0.178 nan 8.280 nan 0.000 0.557 28 N N 0.962 119.774 118.700 0.186 0.000 2.727 28 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 28 N C 0.520 176.086 175.510 0.094 0.000 1.048 28 N CA 0.220 53.347 53.050 0.129 0.000 0.714 28 N CB -0.874 37.707 38.487 0.156 0.000 0.959 28 N HN 0.459 nan 8.380 nan 0.000 0.544 29 L N 0.707 121.971 121.223 0.069 0.000 2.189 29 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 29 L C 2.381 179.263 176.870 0.021 0.000 1.097 29 L CA 1.991 56.858 54.840 0.046 0.000 0.764 29 L CB -0.486 41.593 42.059 0.033 0.000 0.900 29 L HN 0.504 nan 8.230 nan 0.000 0.436 30 Q N -1.626 118.188 119.800 0.023 0.000 2.291 30 Q HA -0.141 4.199 4.340 -0.000 0.000 0.205 30 Q C 1.870 177.877 176.000 0.012 0.000 0.970 30 Q CA 1.323 57.134 55.803 0.013 0.000 0.876 30 Q CB 0.090 28.838 28.738 0.016 0.000 0.935 30 Q HN 0.603 nan 8.270 nan 0.000 0.455 31 A N -0.142 122.694 122.820 0.027 0.000 2.035 31 A HA 0.060 4.380 4.320 -0.000 0.000 0.208 31 A C 1.759 179.356 177.584 0.022 0.000 1.206 31 A CA -0.037 52.016 52.037 0.026 0.000 0.773 31 A CB 0.023 19.053 19.000 0.049 0.000 0.878 31 A HN 0.318 nan 8.150 nan 0.000 0.469 32 I N 0.802 121.387 120.570 0.025 0.000 2.099 32 I HA -0.250 3.920 4.170 -0.000 0.000 0.239 32 I C 2.299 178.373 176.117 -0.071 0.000 1.066 32 I CA 1.760 63.058 61.300 -0.004 0.000 1.324 32 I CB -1.609 36.379 38.000 -0.021 0.000 1.037 32 I HN 0.453 nan 8.210 nan 0.000 0.401 33 E N 0.604 120.752 120.200 -0.087 0.000 2.048 33 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 33 E C -0.343 176.217 176.600 -0.067 0.000 1.021 33 E CA 1.912 58.254 56.400 -0.095 0.000 0.825 33 E CB -1.216 28.446 29.700 -0.063 0.000 0.756 33 E HN 0.405 nan 8.360 nan 0.000 0.454 34 P HA -0.182 nan 4.420 nan 0.000 0.216 34 P C 1.242 178.500 177.300 -0.071 0.000 1.150 34 P CA 1.203 64.268 63.100 -0.058 0.000 0.843 34 P CB -0.012 31.653 31.700 -0.058 0.000 0.787 35 L N -1.408 119.783 121.223 -0.055 0.000 1.994 35 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 35 L C 2.415 179.288 176.870 0.004 0.000 1.071 35 L CA 1.399 56.214 54.840 -0.042 0.000 0.745 35 L CB -1.295 40.817 42.059 0.089 0.000 0.892 35 L HN -0.136 nan 8.230 nan 0.000 0.431 36 V N -0.167 119.748 119.914 0.002 0.000 2.255 36 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 36 V C 2.585 178.680 176.094 0.001 0.000 1.051 36 V CA 1.806 64.110 62.300 0.007 0.000 1.018 36 V CB -0.538 31.238 31.823 -0.079 0.000 0.641 36 V HN 0.334 nan 8.190 nan 0.000 0.445 37 K N 0.978 121.362 120.400 -0.026 0.000 2.000 37 K HA -0.160 4.160 4.320 -0.000 0.000 0.218 37 K C 2.198 178.784 176.600 -0.023 0.000 1.053 37 K CA 1.874 58.148 56.287 -0.022 0.000 0.946 37 K CB -1.493 30.988 32.500 -0.032 0.000 0.723 37 K HN 0.483 nan 8.250 nan 0.000 0.446 38 G N 0.246 109.015 108.800 -0.052 0.000 2.469 38 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 38 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 38 G C 1.634 176.510 174.900 -0.040 0.000 1.150 38 G CA 1.470 46.527 45.100 -0.072 0.000 0.763 38 G HN 0.417 nan 8.290 nan 0.000 0.561 39 A N -0.041 122.772 122.820 -0.012 0.000 1.858 39 A HA 0.067 4.386 4.320 -0.000 0.000 0.216 39 A C 2.650 180.261 177.584 0.046 0.000 1.190 39 A CA 2.011 54.074 52.037 0.042 0.000 0.617 39 A CB -0.738 18.331 19.000 0.115 0.000 0.827 39 A HN 0.282 nan 8.150 nan 0.000 0.443 40 V N 0.063 120.001 119.914 0.039 0.000 2.237 40 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 40 V C 2.431 178.549 176.094 0.040 0.000 1.046 40 V CA 2.344 64.668 62.300 0.041 0.000 1.007 40 V CB -1.033 30.811 31.823 0.035 0.000 0.638 40 V HN 0.644 nan 8.190 nan 0.000 0.445 41 E N -0.008 120.207 120.200 0.024 0.000 2.065 41 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 41 E C 2.272 178.896 176.600 0.040 0.000 1.016 41 E CA 2.124 58.537 56.400 0.022 0.000 0.818 41 E CB -0.409 29.293 29.700 0.003 0.000 0.749 41 E HN 0.592 nan 8.360 nan 0.000 0.453 42 T N 1.051 115.633 114.554 0.047 0.000 2.684 42 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 42 T C 1.906 176.721 174.700 0.190 0.000 1.036 42 T CA 1.361 63.517 62.100 0.094 0.000 1.148 42 T CB -0.161 68.763 68.868 0.094 0.000 0.863 42 T HN 0.148 nan 8.240 nan 0.000 0.436 43 M N 0.082 119.776 119.600 0.157 0.000 2.080 43 M HA -0.052 4.428 4.480 -0.000 0.000 0.260 43 M C 2.183 178.585 176.300 0.169 0.000 1.068 43 M CA 1.687 57.096 55.300 0.181 0.000 1.109 43 M CB -0.570 32.076 32.600 0.078 0.000 1.342 43 M HN 0.246 nan 8.290 nan 0.000 0.405 44 I N 0.004 120.633 120.570 0.098 0.000 2.087 44 I HA -0.275 3.895 4.170 -0.000 0.000 0.231 44 I C 2.241 178.386 176.117 0.048 0.000 1.058 44 I CA 1.483 62.823 61.300 0.066 0.000 1.328 44 I CB -0.634 37.392 38.000 0.044 0.000 1.079 44 I HN 0.282 nan 8.210 nan 0.000 0.397 45 E N 0.748 120.967 120.200 0.030 0.000 2.169 45 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 45 E C 1.973 178.553 176.600 -0.033 0.000 1.016 45 E CA 1.610 58.011 56.400 0.002 0.000 0.817 45 E CB -0.083 29.616 29.700 -0.001 0.000 0.736 45 E HN 0.469 nan 8.360 nan 0.000 0.462 46 K N -1.079 119.289 120.400 -0.054 0.000 2.370 46 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 46 K C 0.917 177.248 176.600 -0.447 0.000 1.070 46 K CA 0.347 56.486 56.287 -0.245 0.000 0.998 46 K CB 0.452 32.751 32.500 -0.336 0.000 0.911 46 K HN 0.151 nan 8.250 nan 0.000 0.533 47 H N 0.065 119.142 119.070 0.012 0.000 2.893 47 H HA 0.138 4.694 4.556 -0.000 0.000 0.270 47 H C -0.875 174.462 175.328 0.015 0.000 1.095 47 H CA -0.330 55.727 56.048 0.014 0.000 1.186 47 H CB 0.681 30.454 29.762 0.020 0.000 1.562 47 H HN 0.039 nan 8.280 nan 0.000 0.536 48 D N 0.478 120.925 120.400 0.078 0.000 2.716 48 D HA -0.137 4.503 4.640 -0.000 0.000 0.239 48 D C -0.629 175.711 176.300 0.067 0.000 1.125 48 D CA 0.343 54.376 54.000 0.055 0.000 0.681 48 D CB -1.614 39.208 40.800 0.036 0.000 1.070 48 D HN 0.155 nan 8.370 nan 0.000 0.432 49 V N 0.295 120.256 119.914 0.079 0.000 2.567 49 V HA 0.171 4.291 4.120 -0.000 0.000 0.289 49 V C 1.038 177.163 176.094 0.052 0.000 1.049 49 V CA -0.438 61.903 62.300 0.068 0.000 0.969 49 V CB 1.802 33.670 31.823 0.074 0.000 0.995 49 V HN -0.017 nan 8.190 nan 0.000 0.471 50 K N 3.304 123.731 120.400 0.045 0.000 2.312 50 K HA 0.299 4.619 4.320 -0.000 0.000 0.287 50 K C 1.049 177.674 176.600 0.041 0.000 1.062 50 K CA -0.284 56.026 56.287 0.038 0.000 0.934 50 K CB 0.979 33.498 32.500 0.031 0.000 1.027 50 K HN 0.590 nan 8.250 nan 0.000 0.478 51 L N 2.881 124.127 121.223 0.037 0.000 2.103 51 L HA -0.307 4.033 4.340 -0.000 0.000 0.215 51 L C 1.139 178.034 176.870 0.042 0.000 1.080 51 L CA 1.785 56.648 54.840 0.039 0.000 0.764 51 L CB 0.020 42.098 42.059 0.032 0.000 0.890 51 L HN 0.698 nan 8.230 nan 0.000 0.435 52 E N -0.640 119.583 120.200 0.037 0.000 2.338 52 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 52 E C 1.132 177.760 176.600 0.047 0.000 1.007 52 E CA 0.874 57.296 56.400 0.037 0.000 0.849 52 E CB -0.293 29.423 29.700 0.027 0.000 0.774 52 E HN 0.591 nan 8.360 nan 0.000 0.506 53 N N 0.201 118.931 118.700 0.051 0.000 2.313 53 N HA 0.185 4.925 4.740 -0.000 0.000 0.207 53 N C -0.640 174.928 175.510 0.096 0.000 1.141 53 N CA -0.053 53.035 53.050 0.064 0.000 0.830 53 N CB 0.426 38.944 38.487 0.052 0.000 1.008 53 N HN 0.073 nan 8.380 nan 0.000 0.481 54 I N 0.909 121.533 120.570 0.091 0.000 2.466 54 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 54 I C -0.991 175.184 176.117 0.095 0.000 1.033 54 I CA -0.795 60.560 61.300 0.093 0.000 1.123 54 I CB 1.203 39.243 38.000 0.066 0.000 1.237 54 I HN -0.116 nan 8.210 nan 0.000 0.460 55 D N 7.194 127.669 120.400 0.124 0.000 2.255 55 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 55 D C -0.124 176.195 176.300 0.031 0.000 1.078 55 D CA 0.141 54.202 54.000 0.101 0.000 0.896 55 D CB 2.106 43.018 40.800 0.187 0.000 1.194 55 D HN 0.309 nan 8.370 nan 0.000 0.429 56 I N 2.160 122.754 120.570 0.040 0.000 2.495 56 I HA 0.162 4.332 4.170 -0.000 0.000 0.277 56 I C 0.351 176.478 176.117 0.016 0.000 1.045 56 I CA -0.486 60.840 61.300 0.043 0.000 1.135 56 I CB 1.067 39.122 38.000 0.091 0.000 1.241 56 I HN 0.074 nan 8.210 nan 0.000 0.469 57 E N 3.566 123.740 120.200 -0.043 0.000 2.254 57 E HA 0.665 5.015 4.350 -0.000 0.000 0.258 57 E C -0.470 175.998 176.600 -0.221 0.000 1.033 57 E CA -0.568 55.780 56.400 -0.086 0.000 0.893 57 E CB 2.385 32.038 29.700 -0.077 0.000 1.204 57 E HN 0.575 nan 8.360 nan 0.000 0.425 58 S N -0.607 114.942 115.700 -0.250 0.000 2.579 58 S HA 0.658 5.128 4.470 -0.000 0.000 0.272 58 S C -0.834 173.647 174.600 -0.197 0.000 1.141 58 S CA -0.771 57.171 58.200 -0.430 0.000 0.843 58 S CB 1.303 64.130 63.200 -0.622 0.000 1.122 58 S HN 0.374 nan 8.310 nan 0.000 0.468 59 V N -1.543 118.281 119.914 -0.150 0.000 3.141 59 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 59 V C -2.509 173.606 176.094 0.036 0.000 1.157 59 V CA -2.363 59.915 62.300 -0.036 0.000 1.041 59 V CB 0.680 32.490 31.823 -0.022 0.000 1.071 59 V HN 0.631 nan 8.190 nan 0.000 0.441 60 P HA 0.105 nan 4.420 nan 0.000 0.208 60 P C 0.594 178.056 177.300 0.270 0.000 1.189 60 P CA 2.087 65.289 63.100 0.169 0.000 0.931 60 P CB -0.088 31.715 31.700 0.172 0.000 0.783 61 G N -2.751 106.182 108.800 0.221 0.000 2.816 61 G HA2 0.336 4.296 3.960 -0.000 0.000 0.288 61 G HA3 0.336 4.296 3.960 -0.000 0.000 0.288 61 G C 0.712 175.667 174.900 0.092 0.000 1.334 61 G CA -0.173 45.014 45.100 0.145 0.000 0.978 61 G HN -0.092 nan 8.290 nan 0.000 0.493 62 S N -0.662 115.062 115.700 0.040 0.000 2.402 62 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 62 S C 1.602 176.238 174.600 0.061 0.000 1.030 62 S CA 1.415 59.636 58.200 0.034 0.000 1.003 62 S CB -0.314 62.891 63.200 0.009 0.000 0.813 62 S HN 0.617 nan 8.310 nan 0.000 0.477 63 W N 2.259 123.516 121.300 -0.072 0.000 2.342 63 W HA -0.182 4.478 4.660 0.000 0.000 0.297 63 W C 1.086 177.581 176.519 -0.040 0.000 1.213 63 W CA 1.523 58.833 57.345 -0.058 0.000 1.251 63 W CB -0.146 29.286 29.460 -0.046 0.000 1.136 63 W HN 0.317 nan 8.180 nan 0.000 0.526 64 E N 0.588 120.810 120.200 0.037 0.000 2.435 64 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 64 E C 2.151 178.680 176.600 -0.118 0.000 1.029 64 E CA 0.451 56.817 56.400 -0.057 0.000 0.865 64 E CB -0.646 29.088 29.700 0.056 0.000 0.833 64 E HN 0.280 nan 8.360 nan 0.000 0.510 65 L N 0.847 122.002 121.223 -0.114 0.000 1.971 65 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 65 L C -0.614 176.162 176.870 -0.156 0.000 1.072 65 L CA 1.788 56.556 54.840 -0.120 0.000 0.758 65 L CB -1.401 40.593 42.059 -0.109 0.000 0.889 65 L HN 0.190 nan 8.230 nan 0.000 0.433 66 P HA -0.191 nan 4.420 nan 0.000 0.215 66 P C 1.432 178.627 177.300 -0.174 0.000 1.153 66 P CA 1.330 64.308 63.100 -0.202 0.000 0.853 66 P CB -0.048 31.494 31.700 -0.264 0.000 0.788 67 Q N -0.944 118.736 119.800 -0.200 0.000 2.084 67 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 67 Q C 2.433 178.377 176.000 -0.094 0.000 0.978 67 Q CA 1.666 57.385 55.803 -0.140 0.000 0.844 67 Q CB -1.156 27.498 28.738 -0.140 0.000 0.898 67 Q HN 0.280 nan 8.270 nan 0.000 0.426 68 G N 1.493 110.237 108.800 -0.093 0.000 2.421 68 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 68 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 68 G C 1.479 176.333 174.900 -0.076 0.000 1.171 68 G CA 0.573 45.629 45.100 -0.073 0.000 0.775 68 G HN 0.198 nan 8.290 nan 0.000 0.543 69 I N 0.039 120.552 120.570 -0.095 0.000 2.179 69 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 69 I C 2.859 178.937 176.117 -0.065 0.000 1.088 69 I CA 1.165 62.408 61.300 -0.096 0.000 1.357 69 I CB -0.279 37.655 38.000 -0.110 0.000 1.051 69 I HN 0.107 nan 8.210 nan 0.000 0.409 70 R N 1.203 121.664 120.500 -0.065 0.000 2.094 70 R HA -0.251 4.089 4.340 -0.000 0.000 0.239 70 R C 2.379 178.666 176.300 -0.022 0.000 1.137 70 R CA 2.039 58.112 56.100 -0.045 0.000 0.943 70 R CB -0.398 29.869 30.300 -0.055 0.000 0.850 70 R HN 0.384 nan 8.270 nan 0.000 0.433 71 A N 0.351 123.156 122.820 -0.025 0.000 1.859 71 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 71 A C 2.307 179.901 177.584 0.016 0.000 1.198 71 A CA 2.282 54.315 52.037 -0.007 0.000 0.629 71 A CB -0.909 18.084 19.000 -0.011 0.000 0.830 71 A HN 0.486 nan 8.150 nan 0.000 0.446 72 S N -0.167 115.543 115.700 0.016 0.000 2.370 72 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 72 S C 1.775 176.463 174.600 0.146 0.000 1.033 72 S CA 1.391 59.633 58.200 0.070 0.000 1.011 72 S CB -0.421 62.787 63.200 0.013 0.000 0.852 72 S HN 0.447 nan 8.310 nan 0.000 0.457 73 I N 1.784 122.410 120.570 0.093 0.000 2.423 73 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 73 I C 2.438 178.609 176.117 0.090 0.000 1.151 73 I CA 1.072 62.447 61.300 0.126 0.000 1.421 73 I CB -1.599 36.432 38.000 0.052 0.000 1.079 73 I HN 0.247 nan 8.210 nan 0.000 0.431 74 A N 0.260 123.113 122.820 0.055 0.000 1.903 74 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 74 A C 2.397 179.998 177.584 0.028 0.000 1.185 74 A CA 0.476 52.531 52.037 0.030 0.000 0.628 74 A CB -0.214 18.795 19.000 0.016 0.000 0.830 74 A HN 0.170 nan 8.150 nan 0.000 0.446 75 R N 0.592 121.118 120.500 0.043 0.000 2.088 75 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 75 R C 0.218 176.521 176.300 0.004 0.000 1.136 75 R CA 1.286 57.404 56.100 0.030 0.000 0.926 75 R CB -0.851 29.478 30.300 0.049 0.000 0.837 75 R HN 0.557 nan 8.270 nan 0.000 0.429 76 N N -0.667 118.036 118.700 0.006 0.000 2.938 76 N HA 0.228 4.968 4.740 -0.000 0.000 0.335 76 N C -0.619 174.766 175.510 -0.209 0.000 1.358 76 N CA -0.350 52.613 53.050 -0.145 0.000 0.812 76 N CB 0.647 38.961 38.487 -0.289 0.000 1.233 76 N HN -0.156 nan 8.380 nan 0.000 0.593 77 T N 0.558 114.857 114.554 -0.425 0.000 2.841 77 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 77 T C -1.278 173.111 174.700 -0.519 0.000 0.991 77 T CA -0.280 61.637 62.100 -0.305 0.000 0.966 77 T CB 0.355 69.124 68.868 -0.165 0.000 0.962 77 T HN 0.227 nan 8.240 nan 0.000 0.438 78 Y N 0.480 120.775 120.300 -0.008 0.000 2.602 78 Y HA 0.406 4.956 4.550 -0.000 0.000 0.342 78 Y C 1.120 177.016 175.900 -0.008 0.000 1.029 78 Y CA -1.100 56.996 58.100 -0.006 0.000 1.080 78 Y CB 1.471 39.926 38.460 -0.008 0.000 1.284 78 Y HN 0.548 nan 8.280 nan 0.000 0.485 79 D N 0.582 121.081 120.400 0.164 0.000 2.327 79 D HA 0.338 4.978 4.640 -0.000 0.000 0.205 79 D C -0.059 176.283 176.300 0.069 0.000 0.989 79 D CA 0.720 54.770 54.000 0.084 0.000 0.873 79 D CB 0.757 41.590 40.800 0.056 0.000 0.955 79 D HN 0.475 nan 8.370 nan 0.000 0.515 80 A N 0.381 123.251 122.820 0.083 0.000 2.605 80 A HA 0.515 4.835 4.320 -0.000 0.000 0.294 80 A C -1.598 175.981 177.584 -0.010 0.000 1.062 80 A CA -0.618 51.435 52.037 0.027 0.000 0.682 80 A CB 1.899 20.905 19.000 0.009 0.000 1.278 80 A HN -0.040 nan 8.150 nan 0.000 0.410 81 V N 1.601 121.481 119.914 -0.055 0.000 2.925 81 V HA 0.845 4.965 4.120 -0.000 0.000 0.311 81 V C -1.523 174.511 176.094 -0.099 0.000 1.104 81 V CA -0.795 61.434 62.300 -0.118 0.000 0.954 81 V CB 1.748 33.472 31.823 -0.166 0.000 1.022 81 V HN 0.821 nan 8.190 nan 0.000 0.427 82 I N 5.188 125.699 120.570 -0.098 0.000 2.418 82 I HA 0.610 4.780 4.170 -0.000 0.000 0.287 82 I C 0.627 176.678 176.117 -0.110 0.000 1.008 82 I CA -0.560 60.684 61.300 -0.093 0.000 1.104 82 I CB 1.858 39.847 38.000 -0.018 0.000 1.264 82 I HN 0.819 nan 8.210 nan 0.000 0.438 83 G N 7.406 116.107 108.800 -0.166 0.000 2.319 83 G HA2 0.718 4.678 3.960 -0.000 0.000 0.308 83 G HA3 0.718 4.678 3.960 -0.000 0.000 0.308 83 G C -0.692 174.102 174.900 -0.177 0.000 1.117 83 G CA -0.306 44.703 45.100 -0.150 0.000 0.903 83 G HN 0.492 nan 8.290 nan 0.000 0.436 84 I N 1.783 122.315 120.570 -0.064 0.000 2.498 84 I HA 0.732 4.902 4.170 -0.000 0.000 0.290 84 I C 0.418 176.566 176.117 0.052 0.000 1.032 84 I CA -0.561 60.727 61.300 -0.020 0.000 1.073 84 I CB 2.489 40.563 38.000 0.123 0.000 1.251 84 I HN 0.681 nan 8.210 nan 0.000 0.426 85 G N 4.043 112.864 108.800 0.036 0.000 2.547 85 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 85 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 85 G C -1.906 173.045 174.900 0.084 0.000 1.471 85 G CA -0.551 44.595 45.100 0.078 0.000 0.798 85 G HN 0.579 nan 8.290 nan 0.000 0.504 86 V N -0.410 119.571 119.914 0.112 0.000 2.569 86 V HA 0.834 4.954 4.120 -0.000 0.000 0.301 86 V C -1.092 175.085 176.094 0.137 0.000 1.044 86 V CA -0.896 61.478 62.300 0.123 0.000 0.874 86 V CB 1.103 33.005 31.823 0.131 0.000 1.002 86 V HN 0.716 nan 8.190 nan 0.000 0.424 87 L N 6.699 128.019 121.223 0.161 0.000 2.307 87 L HA 0.647 4.986 4.340 -0.000 0.000 0.284 87 L C -0.347 176.747 176.870 0.373 0.000 1.023 87 L CA -0.455 54.530 54.840 0.241 0.000 0.810 87 L CB 1.767 43.930 42.059 0.173 0.000 1.231 87 L HN 0.583 nan 8.230 nan 0.000 0.423 88 I N 3.414 124.148 120.570 0.273 0.000 2.433 88 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 88 I C 0.131 176.160 176.117 -0.146 0.000 1.001 88 I CA -1.069 60.265 61.300 0.057 0.000 1.119 88 I CB 1.703 39.729 38.000 0.043 0.000 1.289 88 I HN 0.453 nan 8.210 nan 0.000 0.438 89 K N 3.993 123.963 120.400 -0.716 0.000 2.484 89 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 89 K C 0.115 176.556 176.600 -0.266 0.000 1.013 89 K CA 0.266 56.052 56.287 -0.835 0.000 1.029 89 K CB 0.816 32.802 32.500 -0.857 0.000 0.902 89 K HN 0.910 nan 8.250 nan 0.000 0.481 90 G N 1.296 110.034 108.800 -0.103 0.000 3.008 90 G HA2 0.163 4.123 3.960 -0.000 0.000 0.181 90 G HA3 0.163 4.123 3.960 -0.000 0.000 0.181 90 G C 0.512 175.399 174.900 -0.021 0.000 1.309 90 G CA -0.351 44.732 45.100 -0.029 0.000 1.009 90 G HN 0.520 nan 8.290 nan 0.000 0.584 91 S N -0.609 115.092 115.700 0.002 0.000 2.470 91 S HA 0.096 4.565 4.470 -0.000 0.000 0.225 91 S C 1.434 176.050 174.600 0.026 0.000 1.006 91 S CA 1.088 59.291 58.200 0.005 0.000 0.934 91 S CB -0.176 63.026 63.200 0.003 0.000 0.778 91 S HN 0.931 nan 8.310 nan 0.000 0.517 92 T N -0.933 113.653 114.554 0.054 0.000 2.876 92 T HA 0.419 4.769 4.350 -0.000 0.000 0.277 92 T C 0.875 175.649 174.700 0.123 0.000 0.997 92 T CA -0.736 61.416 62.100 0.088 0.000 0.966 92 T CB 0.485 69.413 68.868 0.101 0.000 1.312 92 T HN -0.146 nan 8.240 nan 0.000 0.598 93 M N 0.226 119.918 119.600 0.153 0.000 2.561 93 M HA 0.066 4.546 4.480 -0.000 0.000 0.238 93 M C 1.868 178.250 176.300 0.136 0.000 1.131 93 M CA 0.444 55.809 55.300 0.110 0.000 1.046 93 M CB -1.543 31.162 32.600 0.175 0.000 1.532 93 M HN 0.784 nan 8.290 nan 0.000 0.497 94 H N 0.217 119.369 119.070 0.136 0.000 2.321 94 H HA -0.260 4.295 4.556 -0.000 0.000 0.295 94 H C 1.920 177.307 175.328 0.098 0.000 1.102 94 H CA 2.345 58.473 56.048 0.133 0.000 1.266 94 H CB -0.262 29.551 29.762 0.086 0.000 1.363 94 H HN 0.376 nan 8.280 nan 0.000 0.492 95 F N 1.904 121.892 119.950 0.063 0.000 2.065 95 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 95 F C 2.273 178.011 175.800 -0.103 0.000 1.112 95 F CA 2.080 60.075 58.000 -0.009 0.000 1.212 95 F CB -0.267 38.734 39.000 0.003 0.000 0.975 95 F HN 0.133 nan 8.300 nan 0.000 0.476 96 E N -0.292 119.791 120.200 -0.195 0.000 2.058 96 E HA -0.219 4.130 4.350 -0.000 0.000 0.194 96 E C 1.992 178.311 176.600 -0.469 0.000 0.997 96 E CA 2.140 58.278 56.400 -0.437 0.000 0.801 96 E CB -0.770 28.649 29.700 -0.467 0.000 0.746 96 E HN 0.575 nan 8.360 nan 0.000 0.450 97 Y N 0.116 120.341 120.300 -0.125 0.000 2.200 97 Y HA -0.104 4.445 4.550 -0.000 0.000 0.290 97 Y C 2.116 177.938 175.900 -0.130 0.000 1.137 97 Y CA 0.448 58.477 58.100 -0.117 0.000 1.163 97 Y CB -0.404 37.987 38.460 -0.115 0.000 0.988 97 Y HN 0.039 nan 8.280 nan 0.000 0.518 98 I N -0.734 119.769 120.570 -0.113 0.000 2.179 98 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 98 I C 2.313 178.401 176.117 -0.048 0.000 1.088 98 I CA 1.378 62.649 61.300 -0.048 0.000 1.357 98 I CB -1.557 36.355 38.000 -0.146 0.000 1.051 98 I HN 0.130 nan 8.210 nan 0.000 0.409 99 S N 0.379 115.932 115.700 -0.245 0.000 2.359 99 S HA -0.279 4.191 4.470 -0.000 0.000 0.223 99 S C 1.977 176.483 174.600 -0.156 0.000 1.039 99 S CA 1.912 59.936 58.200 -0.293 0.000 1.042 99 S CB -0.367 62.481 63.200 -0.586 0.000 0.915 99 S HN 0.500 nan 8.310 nan 0.000 0.439 100 E N 0.889 121.030 120.200 -0.099 0.000 2.051 100 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 100 E C 2.197 178.879 176.600 0.136 0.000 0.991 100 E CA 1.046 57.464 56.400 0.030 0.000 0.799 100 E CB -0.265 29.492 29.700 0.095 0.000 0.748 100 E HN 0.470 nan 8.360 nan 0.000 0.449 101 A N 0.475 123.377 122.820 0.138 0.000 1.902 101 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 101 A C 2.409 180.002 177.584 0.016 0.000 1.181 101 A CA 1.459 53.584 52.037 0.146 0.000 0.623 101 A CB -0.659 18.517 19.000 0.294 0.000 0.818 101 A HN 0.234 nan 8.150 nan 0.000 0.443 102 V N -0.466 119.433 119.914 -0.025 0.000 2.307 102 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 102 V C 2.576 178.593 176.094 -0.129 0.000 1.045 102 V CA 1.943 64.171 62.300 -0.120 0.000 1.024 102 V CB -0.673 31.095 31.823 -0.091 0.000 0.651 102 V HN 0.367 nan 8.190 nan 0.000 0.449 103 V N -0.572 119.262 119.914 -0.133 0.000 2.343 103 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 103 V C 2.418 178.385 176.094 -0.212 0.000 1.051 103 V CA 1.957 64.142 62.300 -0.191 0.000 1.036 103 V CB -0.868 30.813 31.823 -0.236 0.000 0.654 103 V HN 0.615 nan 8.190 nan 0.000 0.451 104 H N 0.221 119.241 119.070 -0.083 0.000 2.389 104 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 104 H C 2.392 177.663 175.328 -0.095 0.000 1.081 104 H CA 1.634 57.638 56.048 -0.073 0.000 1.345 104 H CB -0.570 29.160 29.762 -0.053 0.000 1.393 104 H HN 0.488 nan 8.280 nan 0.000 0.520 105 G N 1.013 109.798 108.800 -0.025 0.000 2.446 105 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 105 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 105 G C 1.961 176.795 174.900 -0.111 0.000 1.168 105 G CA 0.621 45.658 45.100 -0.104 0.000 0.771 105 G HN 0.253 nan 8.290 nan 0.000 0.551 106 L N -0.506 120.641 121.223 -0.127 0.000 2.012 106 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 106 L C 2.841 179.651 176.870 -0.099 0.000 1.073 106 L CA 1.572 56.337 54.840 -0.125 0.000 0.748 106 L CB -0.399 41.573 42.059 -0.144 0.000 0.891 106 L HN 0.289 nan 8.230 nan 0.000 0.431 107 M N 0.051 119.596 119.600 -0.092 0.000 2.108 107 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 107 M C 2.341 178.614 176.300 -0.044 0.000 1.066 107 M CA 1.751 57.010 55.300 -0.068 0.000 1.107 107 M CB -0.466 32.095 32.600 -0.065 0.000 1.356 107 M HN 0.025 nan 8.290 nan 0.000 0.406 108 R N -0.740 119.738 120.500 -0.036 0.000 2.070 108 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 108 R C 1.884 178.159 176.300 -0.042 0.000 1.137 108 R CA 2.004 58.086 56.100 -0.030 0.000 0.945 108 R CB -0.598 29.684 30.300 -0.030 0.000 0.845 108 R HN 0.346 nan 8.270 nan 0.000 0.430 109 V N 0.702 120.581 119.914 -0.059 0.000 2.380 109 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 109 V C 2.367 178.433 176.094 -0.046 0.000 1.063 109 V CA 2.112 64.378 62.300 -0.058 0.000 1.055 109 V CB -0.869 30.908 31.823 -0.077 0.000 0.657 109 V HN 0.709 nan 8.190 nan 0.000 0.455 110 G N -0.570 108.200 108.800 -0.050 0.000 2.404 110 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 110 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 110 G C 1.539 176.422 174.900 -0.028 0.000 1.174 110 G CA 0.687 45.763 45.100 -0.041 0.000 0.780 110 G HN 0.461 nan 8.290 nan 0.000 0.537 111 L N 0.488 121.695 121.223 -0.027 0.000 2.141 111 L HA -0.027 4.312 4.340 -0.000 0.000 0.209 111 L C 2.348 179.208 176.870 -0.016 0.000 1.094 111 L CA 0.911 55.740 54.840 -0.019 0.000 0.763 111 L CB -0.295 41.755 42.059 -0.015 0.000 0.908 111 L HN 0.115 nan 8.230 nan 0.000 0.437 112 D N -0.552 119.837 120.400 -0.019 0.000 2.103 112 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 112 D C 2.403 178.696 176.300 -0.013 0.000 0.978 112 D CA 1.682 55.672 54.000 -0.016 0.000 0.829 112 D CB -0.050 40.737 40.800 -0.021 0.000 0.981 112 D HN 0.274 nan 8.370 nan 0.000 0.464 113 S N -0.762 114.930 115.700 -0.014 0.000 2.436 113 S HA 0.122 4.592 4.470 -0.000 0.000 0.228 113 S C 1.894 176.492 174.600 -0.003 0.000 1.014 113 S CA 1.307 59.503 58.200 -0.007 0.000 0.950 113 S CB 0.129 63.326 63.200 -0.005 0.000 0.784 113 S HN 0.338 nan 8.310 nan 0.000 0.504 114 G N 0.115 108.911 108.800 -0.006 0.000 2.176 114 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.253 114 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.253 114 G C 0.040 174.940 174.900 0.001 0.000 0.979 114 G CA 0.109 45.208 45.100 -0.003 0.000 0.641 114 G HN 0.824 nan 8.290 nan 0.000 0.530 115 V N 1.877 121.792 119.914 0.002 0.000 2.407 115 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 115 V C -1.631 174.459 176.094 -0.006 0.000 1.037 115 V CA -1.682 60.623 62.300 0.010 0.000 0.900 115 V CB 1.518 33.356 31.823 0.026 0.000 0.983 115 V HN 0.088 nan 8.190 nan 0.000 0.459 116 P HA 0.130 nan 4.420 nan 0.000 0.264 116 P C -0.792 176.487 177.300 -0.036 0.000 1.193 116 P CA 0.177 63.265 63.100 -0.020 0.000 0.763 116 P CB 0.512 32.205 31.700 -0.012 0.000 0.810 117 V N 6.031 125.913 119.914 -0.054 0.000 2.407 117 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 117 V C 0.182 176.216 176.094 -0.100 0.000 1.018 117 V CA -0.582 61.669 62.300 -0.081 0.000 0.842 117 V CB 1.396 33.165 31.823 -0.090 0.000 0.996 117 V HN 0.356 nan 8.190 nan 0.000 0.426 118 I N 5.195 125.695 120.570 -0.117 0.000 2.365 118 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 118 I C -0.103 175.845 176.117 -0.281 0.000 1.004 118 I CA -0.354 60.852 61.300 -0.156 0.000 1.311 118 I CB 1.405 39.344 38.000 -0.102 0.000 1.401 118 I HN 0.460 nan 8.210 nan 0.000 0.491 119 L N 6.887 127.906 121.223 -0.341 0.000 2.295 119 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 119 L C 0.796 177.122 176.870 -0.908 0.000 1.079 119 L CA 0.468 55.041 54.840 -0.446 0.000 0.830 119 L CB 0.352 42.238 42.059 -0.290 0.000 1.200 119 L HN 0.688 nan 8.230 nan 0.000 0.438 120 G N 6.363 114.552 108.800 -1.018 0.000 4.433 120 G HA2 0.237 4.197 3.960 -0.000 0.000 0.304 120 G HA3 0.237 4.197 3.960 -0.000 0.000 0.304 120 G C -0.352 174.041 174.900 -0.845 0.000 1.254 120 G CA -0.305 43.654 45.100 -1.902 0.000 0.999 120 G HN 0.467 nan 8.290 nan 0.000 0.576 121 L N 1.277 122.206 121.223 -0.490 0.000 2.282 121 L HA 0.562 4.902 4.340 -0.000 0.000 0.288 121 L C -0.645 176.202 176.870 -0.038 0.000 1.033 121 L CA -0.604 54.128 54.840 -0.181 0.000 0.807 121 L CB 1.642 43.603 42.059 -0.163 0.000 1.209 121 L HN 0.011 nan 8.230 nan 0.000 0.423 122 L N 4.020 125.279 121.223 0.060 0.000 2.296 122 L HA 0.412 4.752 4.340 -0.000 0.000 0.286 122 L C 0.070 177.012 176.870 0.119 0.000 1.023 122 L CA -0.513 54.394 54.840 0.112 0.000 0.812 122 L CB 1.922 44.065 42.059 0.141 0.000 1.223 122 L HN 0.576 nan 8.230 nan 0.000 0.421 123 T N 0.563 115.201 114.554 0.139 0.000 3.060 123 T HA 0.532 4.882 4.350 -0.000 0.000 0.367 123 T C -0.266 174.624 174.700 0.317 0.000 1.229 123 T CA -0.676 61.580 62.100 0.260 0.000 1.104 123 T CB 0.657 69.590 68.868 0.108 0.000 1.083 123 T HN 0.320 nan 8.240 nan 0.000 0.524 124 V N 1.630 121.694 119.914 0.250 0.000 3.096 124 V HA 0.587 4.707 4.120 -0.000 0.000 0.319 124 V C 0.730 176.762 176.094 -0.104 0.000 1.103 124 V CA -1.216 61.134 62.300 0.082 0.000 1.016 124 V CB 1.325 33.181 31.823 0.056 0.000 1.090 124 V HN 0.464 nan 8.190 nan 0.000 0.449 125 L N 1.647 122.800 121.223 -0.118 0.000 2.270 125 L HA 0.275 4.615 4.340 -0.000 0.000 0.210 125 L C 0.585 177.366 176.870 -0.149 0.000 1.104 125 L CA 1.203 55.925 54.840 -0.198 0.000 0.804 125 L CB -1.700 40.282 42.059 -0.128 0.000 0.937 125 L HN 1.115 nan 8.230 nan 0.000 0.450 126 N N -3.302 115.350 118.700 -0.080 0.000 2.710 126 N HA 0.067 4.807 4.740 -0.000 0.000 0.257 126 N C 0.265 175.767 175.510 -0.013 0.000 1.327 126 N CA -0.559 52.462 53.050 -0.049 0.000 0.861 126 N CB 0.888 39.347 38.487 -0.046 0.000 1.532 126 N HN -0.197 nan 8.380 nan 0.000 0.499 127 E N 0.095 120.296 120.200 0.002 0.000 2.147 127 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 127 E C 0.700 177.316 176.600 0.027 0.000 1.005 127 E CA 1.954 58.367 56.400 0.022 0.000 0.810 127 E CB 0.001 29.715 29.700 0.023 0.000 0.736 127 E HN 0.670 nan 8.360 nan 0.000 0.460 128 E N 0.399 120.608 120.200 0.015 0.000 2.058 128 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 128 E C 2.153 178.780 176.600 0.046 0.000 0.997 128 E CA 1.659 58.073 56.400 0.023 0.000 0.801 128 E CB -0.244 29.453 29.700 -0.006 0.000 0.746 128 E HN 0.418 nan 8.360 nan 0.000 0.450 129 Q N -0.113 119.700 119.800 0.023 0.000 2.181 129 Q HA -0.154 4.186 4.340 -0.000 0.000 0.205 129 Q C 2.188 178.237 176.000 0.081 0.000 0.980 129 Q CA 1.343 57.173 55.803 0.044 0.000 0.862 129 Q CB -0.236 28.511 28.738 0.015 0.000 0.905 129 Q HN 0.327 nan 8.270 nan 0.000 0.429 130 A N 1.055 123.911 122.820 0.059 0.000 1.841 130 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 130 A C 2.101 179.712 177.584 0.045 0.000 1.195 130 A CA 1.036 53.105 52.037 0.052 0.000 0.611 130 A CB -0.757 18.279 19.000 0.059 0.000 0.835 130 A HN 0.272 nan 8.150 nan 0.000 0.443 131 L N -2.049 119.209 121.223 0.057 0.000 2.042 131 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 131 L C 2.608 179.515 176.870 0.062 0.000 1.076 131 L CA 1.921 56.789 54.840 0.048 0.000 0.749 131 L CB -0.730 41.362 42.059 0.054 0.000 0.893 131 L HN 0.569 nan 8.230 nan 0.000 0.432 132 Y N 1.053 121.338 120.300 -0.026 0.000 2.165 132 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 132 Y C 2.582 178.459 175.900 -0.037 0.000 1.155 132 Y CA 1.549 59.638 58.100 -0.018 0.000 1.164 132 Y CB -0.121 38.335 38.460 -0.008 0.000 0.978 132 Y HN 0.001 nan 8.280 nan 0.000 0.513 133 R N -0.581 119.894 120.500 -0.042 0.000 2.299 133 R HA 0.152 4.492 4.340 -0.000 0.000 0.197 133 R C 1.665 177.810 176.300 -0.258 0.000 0.971 133 R CA 0.539 56.470 56.100 -0.283 0.000 1.030 133 R CB -0.066 29.957 30.300 -0.462 0.000 0.932 133 R HN 0.287 nan 8.270 nan 0.000 0.477 134 A N -0.044 122.680 122.820 -0.159 0.000 2.345 134 A HA 0.336 4.656 4.320 -0.000 0.000 0.225 134 A C 1.326 178.815 177.584 -0.158 0.000 1.243 134 A CA 0.503 52.451 52.037 -0.148 0.000 0.875 134 A CB 0.098 19.053 19.000 -0.075 0.000 0.929 134 A HN 0.367 nan 8.150 nan 0.000 0.502 135 G N -1.581 107.105 108.800 -0.190 0.000 2.195 135 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 135 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 135 G C 0.025 174.849 174.900 -0.128 0.000 0.984 135 G CA 0.302 45.294 45.100 -0.180 0.000 0.633 135 G HN 0.326 nan 8.290 nan 0.000 0.525 136 L N 0.614 121.785 121.223 -0.086 0.000 2.479 136 L HA 0.473 4.813 4.340 -0.000 0.000 0.249 136 L C 1.419 178.297 176.870 0.014 0.000 1.178 136 L CA 0.619 55.442 54.840 -0.027 0.000 0.811 136 L CB -0.316 41.744 42.059 0.001 0.000 1.187 136 L HN 0.445 nan 8.230 nan 0.000 0.480 137 N N 0.611 119.343 118.700 0.053 0.000 2.708 137 N HA -0.249 4.491 4.740 -0.000 0.000 0.251 137 N C 0.820 176.430 175.510 0.168 0.000 1.017 137 N CA 0.350 53.467 53.050 0.111 0.000 0.742 137 N CB -1.067 37.512 38.487 0.154 0.000 0.943 137 N HN 1.046 nan 8.380 nan 0.000 0.539 138 G N -2.197 106.644 108.800 0.069 0.000 2.176 138 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 138 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 138 G C 0.417 175.269 174.900 -0.081 0.000 0.979 138 G CA 0.109 45.250 45.100 0.068 0.000 0.641 138 G HN 0.777 nan 8.290 nan 0.000 0.530 139 G N -0.924 107.619 108.800 -0.428 0.000 2.547 139 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 139 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 139 G C -0.400 174.278 174.900 -0.371 0.000 1.211 139 G CA 0.031 44.544 45.100 -0.979 0.000 0.950 139 G HN 0.891 nan 8.290 nan 0.000 0.504 140 H N 0.183 119.035 119.070 -0.363 0.000 2.562 140 H HA 0.295 4.851 4.556 -0.000 0.000 0.314 140 H C 0.188 175.454 175.328 -0.104 0.000 1.079 140 H CA -0.816 55.117 56.048 -0.191 0.000 1.349 140 H CB 0.849 30.508 29.762 -0.172 0.000 1.432 140 H HN 0.338 nan 8.280 nan 0.000 0.479 141 N N 3.448 121.808 118.700 -0.568 0.000 2.431 141 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 141 N C 0.061 175.067 175.510 -0.840 0.000 1.184 141 N CA 0.218 52.956 53.050 -0.520 0.000 0.943 141 N CB 0.230 38.508 38.487 -0.347 0.000 1.080 141 N HN 0.700 nan 8.380 nan 0.000 0.477 142 H N 1.960 120.493 119.070 -0.895 0.000 2.524 142 H HA 0.101 4.657 4.556 -0.000 0.000 0.282 142 H C 1.774 176.154 175.328 -1.580 0.000 1.016 142 H CA 1.056 56.447 56.048 -1.095 0.000 1.270 142 H CB 0.024 29.235 29.762 -0.918 0.000 1.394 142 H HN 0.733 nan 8.280 nan 0.000 0.568 143 G N 0.206 108.365 108.800 -1.067 0.000 2.432 143 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 143 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 143 G C 1.457 176.141 174.900 -0.361 0.000 1.135 143 G CA 0.824 45.520 45.100 -0.674 0.000 0.767 143 G HN 0.471 nan 8.290 nan 0.000 0.550 144 N N 0.764 119.245 118.700 -0.364 0.000 2.058 144 N HA -0.112 4.628 4.740 -0.000 0.000 0.191 144 N C 1.624 177.064 175.510 -0.117 0.000 1.037 144 N CA 1.161 54.108 53.050 -0.171 0.000 0.848 144 N CB -0.134 38.270 38.487 -0.137 0.000 1.021 144 N HN 0.140 nan 8.380 nan 0.000 0.422 145 D N 0.440 120.709 120.400 -0.218 0.000 2.133 145 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 145 D C 1.666 178.016 176.300 0.084 0.000 0.997 145 D CA 0.926 54.882 54.000 -0.074 0.000 0.840 145 D CB -0.332 40.397 40.800 -0.117 0.000 0.947 145 D HN 0.440 nan 8.370 nan 0.000 0.452 146 W N 1.422 122.719 121.300 -0.004 0.000 2.363 146 W HA 0.036 4.696 4.660 -0.000 0.000 0.296 146 W C 2.590 179.087 176.519 -0.036 0.000 1.212 146 W CA 0.779 58.116 57.345 -0.012 0.000 1.260 146 W CB -1.513 27.946 29.460 -0.002 0.000 1.131 146 W HN 0.017 nan 8.180 nan 0.000 0.530 147 G N 0.377 109.271 108.800 0.158 0.000 2.459 147 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 147 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 147 G C 1.731 176.585 174.900 -0.077 0.000 1.183 147 G CA 1.814 46.945 45.100 0.051 0.000 0.776 147 G HN 0.240 nan 8.290 nan 0.000 0.552 148 S N 1.237 116.888 115.700 -0.081 0.000 2.383 148 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 148 S C 2.753 177.258 174.600 -0.158 0.000 1.030 148 S CA 1.283 59.329 58.200 -0.256 0.000 1.002 148 S CB -0.421 62.796 63.200 0.029 0.000 0.829 148 S HN 0.620 nan 8.310 nan 0.000 0.467 149 A N 1.737 124.548 122.820 -0.014 0.000 1.902 149 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 149 A C 2.393 179.966 177.584 -0.017 0.000 1.181 149 A CA 1.691 53.736 52.037 0.015 0.000 0.623 149 A CB -1.170 17.882 19.000 0.086 0.000 0.818 149 A HN 0.518 nan 8.150 nan 0.000 0.443 150 A N -0.451 122.359 122.820 -0.016 0.000 1.865 150 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 150 A C 2.255 179.807 177.584 -0.053 0.000 1.191 150 A CA 1.990 54.013 52.037 -0.025 0.000 0.623 150 A CB -1.111 17.883 19.000 -0.010 0.000 0.826 150 A HN 0.423 nan 8.150 nan 0.000 0.444 151 V N 0.027 119.867 119.914 -0.123 0.000 2.255 151 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 151 V C 2.576 178.626 176.094 -0.073 0.000 1.051 151 V CA 2.473 64.693 62.300 -0.134 0.000 1.018 151 V CB -0.793 30.833 31.823 -0.328 0.000 0.641 151 V HN 0.792 nan 8.190 nan 0.000 0.445 152 E N -0.527 119.627 120.200 -0.076 0.000 2.058 152 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 152 E C 2.297 178.892 176.600 -0.008 0.000 0.997 152 E CA 1.569 57.956 56.400 -0.021 0.000 0.801 152 E CB -0.083 29.613 29.700 -0.007 0.000 0.746 152 E HN 0.358 nan 8.360 nan 0.000 0.450 153 M N 0.072 119.665 119.600 -0.012 0.000 2.175 153 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 153 M C 2.383 178.683 176.300 -0.001 0.000 1.063 153 M CA 1.456 56.753 55.300 -0.005 0.000 1.119 153 M CB -1.369 31.226 32.600 -0.008 0.000 1.377 153 M HN 0.267 nan 8.290 nan 0.000 0.415 154 G N 0.483 109.282 108.800 -0.002 0.000 2.421 154 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 154 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 154 G C 1.700 176.607 174.900 0.011 0.000 1.171 154 G CA 0.576 45.681 45.100 0.009 0.000 0.775 154 G HN 0.398 nan 8.290 nan 0.000 0.543 155 L N 0.124 121.353 121.223 0.010 0.000 1.994 155 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 155 L C 2.934 179.811 176.870 0.011 0.000 1.071 155 L CA 1.560 56.408 54.840 0.014 0.000 0.745 155 L CB -0.454 41.616 42.059 0.018 0.000 0.892 155 L HN 0.176 nan 8.230 nan 0.000 0.431 156 K N 0.175 120.580 120.400 0.010 0.000 2.281 156 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 156 K C 2.119 178.723 176.600 0.007 0.000 1.046 156 K CA 1.170 57.462 56.287 0.008 0.000 0.938 156 K CB -0.251 32.253 32.500 0.007 0.000 0.737 156 K HN 0.332 nan 8.250 nan 0.000 0.458 157 A N 1.512 124.336 122.820 0.007 0.000 1.930 157 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 157 A C 1.312 178.900 177.584 0.007 0.000 1.175 157 A CA 0.763 52.804 52.037 0.007 0.000 0.627 157 A CB -0.317 18.689 19.000 0.009 0.000 0.815 157 A HN 0.095 nan 8.150 nan 0.000 0.443 158 L N 0.000 121.228 121.223 0.008 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.064 42.059 0.008 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502