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 2vgl_1_S DATA FIRST_RESID 1 DATA SEQUENCE MIRFILIQNR AGKTRLAKWY MQFDDDEKQK LIEEVHAVVT VRDAKHTNFV DATA SEQUENCE EFRNFKIIYR RYAGLYFCIC VDVNDNNLAY LEAIHNFVEV LNEYFHNVCE DATA SEQUENCE LDLVFNFYKV YTVVDEMFLA GEIRETSQTK VLKQLLMLQS LE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.171 176.300 -0.216 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 I N 2.308 122.704 120.570 -0.291 0.000 2.496 2 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 2 I C 0.731 176.701 176.117 -0.245 0.000 1.080 2 I CA -0.608 60.455 61.300 -0.395 0.000 1.404 2 I CB 0.626 38.347 38.000 -0.465 0.000 1.403 2 I HN 0.686 nan 8.210 nan 0.000 0.539 3 R N 5.332 125.669 120.500 -0.271 0.000 2.105 3 R HA 0.223 4.563 4.340 -0.000 0.000 0.214 3 R C -0.152 176.271 176.300 0.204 0.000 1.091 3 R CA 0.865 56.894 56.100 -0.118 0.000 1.007 3 R CB -0.125 29.928 30.300 -0.411 0.000 0.912 3 R HN 0.672 nan 8.270 nan 0.000 0.450 4 F N -2.086 117.882 119.950 0.030 0.000 2.693 4 F HA 0.625 5.152 4.527 -0.000 0.000 0.309 4 F C -1.155 174.487 175.800 -0.262 0.000 1.129 4 F CA -1.666 56.225 58.000 -0.182 0.000 0.948 4 F CB 1.006 39.698 39.000 -0.513 0.000 1.315 4 F HN -0.277 nan 8.300 nan 0.000 0.447 5 I N 3.206 123.702 120.570 -0.124 0.000 2.418 5 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 5 I C -1.090 174.934 176.117 -0.155 0.000 1.008 5 I CA -0.614 60.586 61.300 -0.166 0.000 1.104 5 I CB 1.863 39.706 38.000 -0.260 0.000 1.264 5 I HN 0.499 nan 8.210 nan 0.000 0.438 6 L N 6.686 127.873 121.223 -0.060 0.000 2.334 6 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 6 L C -0.540 176.248 176.870 -0.136 0.000 1.013 6 L CA -0.776 53.988 54.840 -0.126 0.000 0.816 6 L CB 2.160 44.165 42.059 -0.090 0.000 1.278 6 L HN 0.422 nan 8.230 nan 0.000 0.431 7 I N 1.845 122.285 120.570 -0.217 0.000 2.474 7 I HA 0.476 4.646 4.170 -0.000 0.000 0.294 7 I C -0.635 175.367 176.117 -0.192 0.000 1.005 7 I CA -0.509 60.579 61.300 -0.354 0.000 1.113 7 I CB 1.970 39.637 38.000 -0.555 0.000 1.289 7 I HN 0.612 nan 8.210 nan 0.000 0.436 8 Q N 4.041 123.780 119.800 -0.101 0.000 2.295 8 Q HA 0.247 4.587 4.340 -0.000 0.000 0.268 8 Q C -1.246 174.824 176.000 0.118 0.000 1.010 8 Q CA -0.882 54.921 55.803 0.000 0.000 0.856 8 Q CB 3.015 31.771 28.738 0.029 0.000 1.349 8 Q HN 0.772 nan 8.270 nan 0.000 0.412 9 N N 0.758 119.509 118.700 0.084 0.000 2.379 9 N HA 0.201 4.941 4.740 -0.000 0.000 0.260 9 N C 0.488 176.127 175.510 0.215 0.000 1.254 9 N CA -0.166 52.969 53.050 0.142 0.000 0.958 9 N CB 0.769 39.295 38.487 0.065 0.000 1.208 9 N HN 0.520 nan 8.380 nan 0.000 0.532 10 R N -0.576 120.068 120.500 0.240 0.000 2.091 10 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 10 R C 1.561 177.993 176.300 0.219 0.000 1.136 10 R CA 1.752 58.028 56.100 0.292 0.000 0.959 10 R CB -0.686 29.747 30.300 0.221 0.000 0.856 10 R HN 0.748 nan 8.270 nan 0.000 0.437 11 A N 0.004 122.887 122.820 0.104 0.000 2.239 11 A HA 0.129 4.449 4.320 -0.000 0.000 0.209 11 A C 1.488 178.994 177.584 -0.129 0.000 1.171 11 A CA 1.009 53.057 52.037 0.018 0.000 0.768 11 A CB -0.353 18.647 19.000 0.001 0.000 0.790 11 A HN 0.528 nan 8.150 nan 0.000 0.478 12 G N -1.185 107.489 108.800 -0.210 0.000 2.195 12 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.246 12 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.246 12 G C 0.314 175.062 174.900 -0.252 0.000 0.984 12 G CA 0.458 45.227 45.100 -0.552 0.000 0.633 12 G HN 0.570 nan 8.290 nan 0.000 0.525 13 K N 1.671 121.990 120.400 -0.135 0.000 2.350 13 K HA 0.477 4.797 4.320 -0.000 0.000 0.279 13 K C 0.390 176.942 176.600 -0.081 0.000 1.027 13 K CA 0.374 56.601 56.287 -0.099 0.000 0.969 13 K CB 0.500 32.954 32.500 -0.076 0.000 0.954 13 K HN 0.126 nan 8.250 nan 0.000 0.474 14 T N 3.888 118.393 114.554 -0.083 0.000 2.817 14 T HA 0.205 4.555 4.350 -0.000 0.000 0.293 14 T C 0.921 175.570 174.700 -0.084 0.000 0.964 14 T CA -0.431 61.621 62.100 -0.079 0.000 1.085 14 T CB 0.873 69.703 68.868 -0.062 0.000 0.921 14 T HN 0.513 nan 8.240 nan 0.000 0.502 15 R N 1.243 121.684 120.500 -0.099 0.000 2.373 15 R HA 0.368 4.708 4.340 -0.000 0.000 0.221 15 R C -0.353 175.890 176.300 -0.096 0.000 0.893 15 R CA -0.204 55.840 56.100 -0.094 0.000 1.049 15 R CB 0.390 30.629 30.300 -0.100 0.000 1.119 15 R HN 0.386 nan 8.270 nan 0.000 0.535 16 L N -0.618 120.523 121.223 -0.136 0.000 2.556 16 L HA 0.679 5.019 4.340 -0.000 0.000 0.257 16 L C -2.176 174.575 176.870 -0.200 0.000 0.955 16 L CA -0.660 54.071 54.840 -0.181 0.000 0.850 16 L CB 2.351 44.288 42.059 -0.203 0.000 1.398 16 L HN -0.009 nan 8.230 nan 0.000 0.412 17 A N 3.192 125.873 122.820 -0.231 0.000 2.480 17 A HA 0.737 5.057 4.320 -0.000 0.000 0.289 17 A C -1.610 175.750 177.584 -0.373 0.000 1.044 17 A CA -0.562 51.292 52.037 -0.304 0.000 0.761 17 A CB 1.365 20.304 19.000 -0.103 0.000 1.289 17 A HN 0.607 nan 8.150 nan 0.000 0.401 18 K N 1.858 121.881 120.400 -0.629 0.000 2.426 18 K HA 0.696 5.016 4.320 -0.000 0.000 0.254 18 K C -1.857 174.221 176.600 -0.871 0.000 0.936 18 K CA -0.234 55.719 56.287 -0.556 0.000 0.801 18 K CB 0.931 33.160 32.500 -0.451 0.000 1.139 18 K HN 0.646 nan 8.250 nan 0.000 0.424 19 W N 3.840 124.958 121.300 -0.304 0.000 2.627 19 W HA 0.387 5.047 4.660 -0.000 0.000 0.339 19 W C -0.208 176.076 176.519 -0.392 0.000 1.058 19 W CA -0.340 56.909 57.345 -0.161 0.000 1.223 19 W CB 1.035 30.507 29.460 0.021 0.000 1.389 19 W HN 0.580 nan 8.180 nan 0.000 0.541 20 Y N 1.370 121.851 120.300 0.301 0.000 2.738 20 Y HA 0.459 5.009 4.550 -0.000 0.000 0.249 20 Y C 0.122 176.078 175.900 0.094 0.000 1.157 20 Y CA -0.381 57.807 58.100 0.145 0.000 1.189 20 Y CB 0.517 39.007 38.460 0.048 0.000 1.262 20 Y HN 0.196 nan 8.280 nan 0.000 0.554 21 M N 0.756 120.490 119.600 0.223 0.000 2.520 21 M HA 0.338 4.818 4.480 -0.000 0.000 0.283 21 M C -1.389 174.839 176.300 -0.120 0.000 1.237 21 M CA -0.865 54.431 55.300 -0.007 0.000 0.885 21 M CB 2.059 34.587 32.600 -0.121 0.000 1.727 21 M HN -0.118 nan 8.290 nan 0.000 0.468 22 Q N 3.012 122.679 119.800 -0.222 0.000 2.271 22 Q HA 0.352 4.692 4.340 -0.000 0.000 0.273 22 Q C -1.577 174.159 176.000 -0.441 0.000 1.051 22 Q CA 0.912 56.588 55.803 -0.211 0.000 0.901 22 Q CB 0.078 28.739 28.738 -0.129 0.000 1.174 22 Q HN 0.480 nan 8.270 nan 0.000 0.385 23 F N 0.717 120.601 119.950 -0.109 0.000 2.588 23 F HA 0.232 4.759 4.527 -0.000 0.000 0.310 23 F C 0.342 176.001 175.800 -0.235 0.000 1.082 23 F CA -1.261 56.625 58.000 -0.190 0.000 0.929 23 F CB 2.136 40.925 39.000 -0.351 0.000 1.254 23 F HN 0.311 nan 8.300 nan 0.000 0.455 24 D N 1.246 121.678 120.400 0.053 0.000 2.371 24 D HA 0.046 4.685 4.640 -0.000 0.000 0.242 24 D C 0.457 176.671 176.300 -0.143 0.000 1.218 24 D CA 0.089 54.059 54.000 -0.049 0.000 0.945 24 D CB 0.803 41.586 40.800 -0.028 0.000 1.137 24 D HN 0.475 nan 8.370 nan 0.000 0.464 25 D N 0.087 120.406 120.400 -0.136 0.000 2.178 25 D HA -0.123 4.516 4.640 -0.000 0.000 0.202 25 D C 1.146 177.350 176.300 -0.159 0.000 0.974 25 D CA 0.955 54.857 54.000 -0.163 0.000 0.841 25 D CB 0.055 40.792 40.800 -0.106 0.000 0.953 25 D HN 0.330 nan 8.370 nan 0.000 0.478 26 D N 1.041 121.369 120.400 -0.121 0.000 2.084 26 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 26 D C 1.940 178.149 176.300 -0.153 0.000 0.990 26 D CA 0.832 54.766 54.000 -0.110 0.000 0.826 26 D CB -0.311 40.442 40.800 -0.078 0.000 0.971 26 D HN 0.385 nan 8.370 nan 0.000 0.453 27 E N 0.813 120.906 120.200 -0.177 0.000 2.085 27 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 27 E C 2.061 178.399 176.600 -0.437 0.000 0.994 27 E CA 0.833 57.071 56.400 -0.269 0.000 0.801 27 E CB -0.012 29.547 29.700 -0.234 0.000 0.743 27 E HN 0.263 nan 8.360 nan 0.000 0.453 28 K N 0.507 120.606 120.400 -0.501 0.000 2.063 28 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 28 K C 2.299 178.741 176.600 -0.263 0.000 1.048 28 K CA 1.353 57.259 56.287 -0.635 0.000 0.928 28 K CB -0.072 31.965 32.500 -0.771 0.000 0.713 28 K HN -0.056 nan 8.250 nan 0.000 0.442 29 Q N 1.511 121.199 119.800 -0.187 0.000 2.119 29 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 29 Q C 1.796 177.746 176.000 -0.083 0.000 0.972 29 Q CA 1.657 57.400 55.803 -0.099 0.000 0.847 29 Q CB -0.048 28.638 28.738 -0.087 0.000 0.903 29 Q HN -0.001 nan 8.270 nan 0.000 0.433 30 K N -0.009 120.326 120.400 -0.108 0.000 1.991 30 K HA -0.096 4.224 4.320 -0.000 0.000 0.212 30 K C 1.973 178.546 176.600 -0.044 0.000 1.049 30 K CA 1.618 57.856 56.287 -0.081 0.000 0.932 30 K CB -0.736 31.700 32.500 -0.107 0.000 0.717 30 K HN 0.298 nan 8.250 nan 0.000 0.441 31 L N 0.340 121.513 121.223 -0.084 0.000 1.997 31 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 31 L C 2.458 179.351 176.870 0.039 0.000 1.074 31 L CA 1.659 56.512 54.840 0.023 0.000 0.763 31 L CB -0.445 41.544 42.059 -0.117 0.000 0.890 31 L HN 0.253 nan 8.230 nan 0.000 0.434 32 I N -0.727 119.835 120.570 -0.014 0.000 2.335 32 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 32 I C 2.544 178.664 176.117 0.005 0.000 1.129 32 I CA 1.276 62.559 61.300 -0.027 0.000 1.402 32 I CB -0.236 37.759 38.000 -0.008 0.000 1.069 32 I HN 0.370 nan 8.210 nan 0.000 0.424 33 E N 0.625 120.834 120.200 0.016 0.000 2.028 33 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 33 E C 2.080 178.738 176.600 0.097 0.000 0.988 33 E CA 1.164 57.587 56.400 0.040 0.000 0.799 33 E CB 0.031 29.739 29.700 0.012 0.000 0.755 33 E HN 0.454 nan 8.360 nan 0.000 0.447 34 E N 0.020 120.292 120.200 0.121 0.000 2.097 34 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 34 E C 2.139 178.863 176.600 0.207 0.000 1.000 34 E CA 1.324 57.846 56.400 0.203 0.000 0.804 34 E CB 0.020 29.896 29.700 0.293 0.000 0.740 34 E HN 0.086 nan 8.360 nan 0.000 0.454 35 V N 0.596 120.580 119.914 0.116 0.000 2.407 35 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 35 V C 2.225 178.240 176.094 -0.133 0.000 1.055 35 V CA 2.253 64.475 62.300 -0.131 0.000 1.049 35 V CB -0.551 31.151 31.823 -0.201 0.000 0.662 35 V HN 0.363 nan 8.190 nan 0.000 0.455 36 H N 0.509 119.491 119.070 -0.146 0.000 2.421 36 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 36 H C 2.062 177.269 175.328 -0.200 0.000 1.087 36 H CA 1.809 57.736 56.048 -0.202 0.000 1.330 36 H CB -0.090 29.585 29.762 -0.145 0.000 1.388 36 H HN 0.369 nan 8.280 nan 0.000 0.526 37 A N 0.025 122.723 122.820 -0.203 0.000 1.854 37 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 37 A C 2.685 180.116 177.584 -0.255 0.000 1.192 37 A CA 1.371 53.278 52.037 -0.216 0.000 0.611 37 A CB -0.997 17.980 19.000 -0.039 0.000 0.832 37 A HN 0.309 nan 8.150 nan 0.000 0.442 38 V N -0.354 119.460 119.914 -0.167 0.000 2.220 38 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 38 V C 2.581 178.466 176.094 -0.348 0.000 1.056 38 V CA 2.372 64.566 62.300 -0.177 0.000 1.016 38 V CB -0.822 30.967 31.823 -0.057 0.000 0.639 38 V HN 0.358 nan 8.190 nan 0.000 0.446 39 V N 0.547 120.166 119.914 -0.493 0.000 2.427 39 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 39 V C 2.644 178.272 176.094 -0.776 0.000 1.051 39 V CA 2.339 64.183 62.300 -0.761 0.000 1.048 39 V CB -0.860 30.444 31.823 -0.864 0.000 0.666 39 V HN 0.872 nan 8.190 nan 0.000 0.456 40 T N -3.056 111.016 114.554 -0.803 0.000 3.072 40 T HA -0.055 4.294 4.350 -0.000 0.000 0.266 40 T C 1.532 176.049 174.700 -0.305 0.000 1.127 40 T CA 1.067 62.795 62.100 -0.620 0.000 1.107 40 T CB 0.190 68.668 68.868 -0.649 0.000 0.910 40 T HN 0.265 nan 8.240 nan 0.000 0.513 41 V N 0.344 120.074 119.914 -0.307 0.000 3.647 41 V HA 0.369 4.489 4.120 -0.000 0.000 0.279 41 V C 0.572 176.555 176.094 -0.186 0.000 1.314 41 V CA -0.286 61.893 62.300 -0.201 0.000 1.125 41 V CB -0.421 31.286 31.823 -0.193 0.000 0.907 41 V HN 0.349 nan 8.190 nan 0.000 0.434 42 R N 1.291 121.667 120.500 -0.207 0.000 2.460 42 R HA 0.458 4.798 4.340 -0.000 0.000 0.303 42 R C -0.693 175.626 176.300 0.031 0.000 0.968 42 R CA -0.488 55.463 56.100 -0.248 0.000 0.889 42 R CB 1.409 31.542 30.300 -0.279 0.000 1.123 42 R HN 0.462 nan 8.270 nan 0.000 0.455 43 D N 1.211 121.722 120.400 0.185 0.000 2.387 43 D HA 0.281 4.921 4.640 -0.000 0.000 0.255 43 D C 0.875 177.295 176.300 0.199 0.000 1.081 43 D CA -0.723 53.389 54.000 0.186 0.000 0.994 43 D CB 0.952 41.852 40.800 0.167 0.000 1.127 43 D HN 0.370 nan 8.370 nan 0.000 0.513 44 A N 0.553 123.440 122.820 0.112 0.000 2.009 44 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 44 A C 1.762 179.371 177.584 0.042 0.000 1.175 44 A CA 1.823 53.896 52.037 0.060 0.000 0.651 44 A CB -0.866 18.143 19.000 0.015 0.000 0.815 44 A HN 0.646 nan 8.150 nan 0.000 0.459 45 K N -0.816 119.610 120.400 0.042 0.000 2.283 45 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 45 K C 0.648 177.196 176.600 -0.087 0.000 1.048 45 K CA 0.532 56.795 56.287 -0.041 0.000 0.948 45 K CB -0.154 32.292 32.500 -0.090 0.000 0.742 45 K HN 0.645 nan 8.250 nan 0.000 0.458 46 H N 0.872 119.934 119.070 -0.014 0.000 2.660 46 H HA 0.010 4.566 4.556 -0.000 0.000 0.374 46 H C 0.832 176.095 175.328 -0.107 0.000 1.291 46 H CA 0.563 56.599 56.048 -0.020 0.000 1.437 46 H CB 0.759 30.546 29.762 0.042 0.000 1.509 46 H HN 0.157 nan 8.280 nan 0.000 0.614 47 T N -0.988 113.542 114.554 -0.040 0.000 2.701 47 T HA 0.002 4.351 4.350 -0.000 0.000 0.303 47 T C 1.056 175.458 174.700 -0.496 0.000 1.030 47 T CA -0.650 61.227 62.100 -0.372 0.000 1.010 47 T CB 0.526 69.107 68.868 -0.480 0.000 1.007 47 T HN 0.529 nan 8.240 nan 0.000 0.532 48 N N -0.163 117.907 118.700 -1.049 0.000 2.268 48 N HA 0.211 4.951 4.740 -0.000 0.000 0.204 48 N C -0.945 174.293 175.510 -0.452 0.000 1.124 48 N CA 0.056 52.566 53.050 -0.900 0.000 0.838 48 N CB 0.044 38.131 38.487 -0.667 0.000 0.994 48 N HN 0.596 nan 8.380 nan 0.000 0.489 49 F N -0.114 119.857 119.950 0.034 0.000 2.540 49 F HA 0.618 5.145 4.527 -0.000 0.000 0.317 49 F C 0.021 175.924 175.800 0.172 0.000 1.104 49 F CA -1.294 56.769 58.000 0.104 0.000 0.913 49 F CB 2.136 41.183 39.000 0.078 0.000 1.170 49 F HN -0.382 nan 8.300 nan 0.000 0.450 50 V N 2.004 122.134 119.914 0.359 0.000 3.000 50 V HA 0.288 4.408 4.120 -0.000 0.000 0.300 50 V C -1.063 175.185 176.094 0.258 0.000 1.251 50 V CA -0.602 61.863 62.300 0.274 0.000 0.972 50 V CB 2.346 34.306 31.823 0.228 0.000 1.065 50 V HN 0.860 nan 8.190 nan 0.000 0.431 51 E N 4.301 124.635 120.200 0.223 0.000 2.373 51 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 51 E C -1.425 175.350 176.600 0.292 0.000 1.032 51 E CA -0.019 56.511 56.400 0.217 0.000 0.889 51 E CB 1.441 31.225 29.700 0.140 0.000 0.984 51 E HN 0.468 nan 8.360 nan 0.000 0.425 52 F N 3.104 123.112 119.950 0.095 0.000 2.730 52 F HA 0.289 4.815 4.527 -0.000 0.000 0.335 52 F C 0.206 176.055 175.800 0.082 0.000 1.212 52 F CA -0.387 57.674 58.000 0.103 0.000 1.016 52 F CB 0.465 39.556 39.000 0.151 0.000 1.290 52 F HN 0.557 nan 8.300 nan 0.000 0.495 53 R N 2.421 122.647 120.500 -0.456 0.000 3.923 53 R HA -0.325 4.015 4.340 -0.000 0.000 0.400 53 R C 0.263 176.375 176.300 -0.314 0.000 0.241 53 R CA 1.864 57.702 56.100 -0.437 0.000 1.284 53 R CB -1.034 28.936 30.300 -0.550 0.000 1.006 53 R HN 0.844 nan 8.270 nan 0.000 0.559 54 N N 1.214 119.601 118.700 -0.522 0.000 2.273 54 N HA 0.189 4.929 4.740 -0.000 0.000 0.231 54 N C -0.086 175.059 175.510 -0.607 0.000 1.134 54 N CA 0.115 52.839 53.050 -0.544 0.000 0.856 54 N CB 0.504 38.658 38.487 -0.555 0.000 1.068 54 N HN 0.108 nan 8.380 nan 0.000 0.510 55 F N 1.321 121.340 119.950 0.114 0.000 2.979 55 F HA 0.529 5.056 4.527 -0.000 0.000 0.370 55 F C 0.144 176.043 175.800 0.165 0.000 1.320 55 F CA -1.219 56.861 58.000 0.134 0.000 1.095 55 F CB 0.922 40.020 39.000 0.164 0.000 1.553 55 F HN -0.183 nan 8.300 nan 0.000 0.493 56 K N -0.120 120.495 120.400 0.358 0.000 2.522 56 K HA 0.783 5.103 4.320 -0.000 0.000 0.275 56 K C -1.912 174.778 176.600 0.150 0.000 1.006 56 K CA -0.785 55.659 56.287 0.262 0.000 0.890 56 K CB 2.619 35.233 32.500 0.191 0.000 1.475 56 K HN 0.557 nan 8.250 nan 0.000 0.441 57 I N 1.693 122.350 120.570 0.144 0.000 2.498 57 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 57 I C -0.900 175.338 176.117 0.202 0.000 1.032 57 I CA -1.269 60.070 61.300 0.064 0.000 1.073 57 I CB 1.868 39.857 38.000 -0.017 0.000 1.251 57 I HN 0.472 nan 8.210 nan 0.000 0.426 58 I N 6.581 127.252 120.570 0.168 0.000 2.441 58 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 58 I C -0.639 175.631 176.117 0.256 0.000 0.994 58 I CA -0.705 60.738 61.300 0.239 0.000 1.144 58 I CB 1.108 39.240 38.000 0.220 0.000 1.314 58 I HN 0.526 nan 8.210 nan 0.000 0.445 59 Y N 4.011 124.409 120.300 0.163 0.000 2.625 59 Y HA 0.848 5.398 4.550 -0.000 0.000 0.338 59 Y C -0.925 175.083 175.900 0.180 0.000 1.123 59 Y CA -1.316 56.895 58.100 0.186 0.000 1.046 59 Y CB 1.784 40.345 38.460 0.168 0.000 1.299 59 Y HN 0.665 nan 8.280 nan 0.000 0.464 60 R N 1.293 121.959 120.500 0.278 0.000 2.710 60 R HA 0.645 4.985 4.340 -0.000 0.000 0.270 60 R C -1.774 174.613 176.300 0.146 0.000 1.021 60 R CA -1.108 55.039 56.100 0.078 0.000 0.889 60 R CB 2.101 32.361 30.300 -0.067 0.000 1.243 60 R HN 1.043 nan 8.270 nan 0.000 0.464 61 R N 1.216 121.616 120.500 -0.167 0.000 2.711 61 R HA 0.458 4.798 4.340 -0.000 0.000 0.284 61 R C -1.564 174.468 176.300 -0.447 0.000 0.968 61 R CA -0.724 55.207 56.100 -0.282 0.000 0.924 61 R CB 1.381 31.243 30.300 -0.730 0.000 1.162 61 R HN 0.407 nan 8.270 nan 0.000 0.465 62 Y N 1.868 122.148 120.300 -0.034 0.000 2.332 62 Y HA 0.492 5.042 4.550 -0.000 0.000 0.326 62 Y C 0.812 176.706 175.900 -0.010 0.000 0.978 62 Y CA 0.305 58.394 58.100 -0.019 0.000 1.205 62 Y CB 1.788 40.226 38.460 -0.036 0.000 1.131 62 Y HN 1.160 nan 8.280 nan 0.000 0.462 63 A N 2.495 125.350 122.820 0.059 0.000 5.218 63 A HA -0.323 3.997 4.320 -0.000 0.000 0.318 63 A C 1.831 179.419 177.584 0.007 0.000 1.887 63 A CA 1.797 53.859 52.037 0.042 0.000 0.712 63 A CB -1.733 17.315 19.000 0.079 0.000 1.343 63 A HN 1.320 nan 8.150 nan 0.000 0.377 64 G N -0.963 107.862 108.800 0.042 0.000 3.189 64 G HA2 0.486 4.445 3.960 -0.000 0.000 0.225 64 G HA3 0.486 4.445 3.960 -0.000 0.000 0.225 64 G C 0.202 175.140 174.900 0.063 0.000 1.159 64 G CA 0.608 45.734 45.100 0.044 0.000 0.763 64 G HN 0.660 nan 8.290 nan 0.000 0.549 65 L N 0.586 121.848 121.223 0.066 0.000 2.341 65 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 65 L C -1.146 175.813 176.870 0.148 0.000 1.005 65 L CA -1.166 53.763 54.840 0.149 0.000 0.818 65 L CB 2.018 44.228 42.059 0.252 0.000 1.259 65 L HN 0.026 nan 8.230 nan 0.000 0.418 66 Y N 2.468 122.883 120.300 0.191 0.000 2.335 66 Y HA 0.407 4.957 4.550 -0.000 0.000 0.339 66 Y C -0.314 175.713 175.900 0.211 0.000 0.987 66 Y CA -0.261 57.992 58.100 0.256 0.000 1.140 66 Y CB 1.165 39.694 38.460 0.115 0.000 1.173 66 Y HN 0.269 nan 8.280 nan 0.000 0.486 67 F N 2.533 122.690 119.950 0.346 0.000 2.415 67 F HA 0.546 5.073 4.527 -0.000 0.000 0.348 67 F C -0.263 175.703 175.800 0.276 0.000 1.119 67 F CA -1.021 57.150 58.000 0.285 0.000 1.069 67 F CB 0.968 40.157 39.000 0.316 0.000 1.124 67 F HN 0.358 nan 8.300 nan 0.000 0.472 68 C N 5.144 124.605 119.300 0.268 0.000 2.535 68 C HA 0.648 5.108 4.460 -0.000 0.000 0.319 68 C C -0.245 174.758 174.990 0.022 0.000 1.171 68 C CA -1.228 57.898 59.018 0.179 0.000 1.394 68 C CB 0.855 28.659 27.740 0.106 0.000 1.990 68 C HN 0.592 nan 8.230 nan 0.000 0.466 69 I N 2.031 122.568 120.570 -0.054 0.000 2.404 69 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 69 I C -0.053 175.834 176.117 -0.382 0.000 0.992 69 I CA -0.082 61.059 61.300 -0.264 0.000 1.149 69 I CB 1.481 39.317 38.000 -0.273 0.000 1.315 69 I HN 0.720 nan 8.210 nan 0.000 0.446 70 C N 8.526 127.410 119.300 -0.694 0.000 2.295 70 C HA 0.791 5.250 4.460 -0.000 0.000 0.331 70 C C 0.153 174.812 174.990 -0.552 0.000 1.280 70 C CA -0.114 58.489 59.018 -0.691 0.000 1.746 70 C CB -0.101 26.828 27.740 -1.352 0.000 2.328 70 C HN 0.653 nan 8.230 nan 0.000 0.521 71 V N 3.844 123.550 119.914 -0.346 0.000 3.160 71 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 71 V C -0.491 175.530 176.094 -0.122 0.000 1.181 71 V CA -0.620 61.470 62.300 -0.349 0.000 1.047 71 V CB 1.552 33.083 31.823 -0.487 0.000 1.068 71 V HN 0.770 nan 8.190 nan 0.000 0.441 72 D N 0.638 120.997 120.400 -0.069 0.000 2.361 72 D HA 0.205 4.845 4.640 -0.000 0.000 0.239 72 D C 1.525 177.893 176.300 0.114 0.000 1.200 72 D CA 0.682 54.739 54.000 0.096 0.000 0.915 72 D CB 2.056 42.902 40.800 0.077 0.000 1.170 72 D HN 0.854 nan 8.370 nan 0.000 0.444 73 V N 0.301 120.306 119.914 0.152 0.000 2.490 73 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 73 V C 1.412 177.548 176.094 0.070 0.000 1.061 73 V CA 1.571 63.937 62.300 0.110 0.000 1.064 73 V CB -0.643 31.237 31.823 0.096 0.000 0.670 73 V HN 0.516 nan 8.190 nan 0.000 0.461 74 N N -0.349 118.391 118.700 0.067 0.000 2.314 74 N HA 0.037 4.776 4.740 -0.000 0.000 0.200 74 N C -0.101 175.440 175.510 0.052 0.000 1.135 74 N CA 0.029 53.107 53.050 0.047 0.000 0.835 74 N CB -0.509 38.004 38.487 0.043 0.000 0.989 74 N HN 0.520 nan 8.380 nan 0.000 0.478 75 D N 0.769 121.214 120.400 0.075 0.000 2.312 75 D HA 0.065 4.705 4.640 -0.000 0.000 0.248 75 D C -0.406 175.955 176.300 0.102 0.000 1.086 75 D CA -0.241 53.840 54.000 0.135 0.000 0.948 75 D CB 0.839 41.773 40.800 0.223 0.000 1.162 75 D HN 0.084 nan 8.370 nan 0.000 0.446 76 N N 1.777 120.534 118.700 0.096 0.000 2.406 76 N HA 0.011 4.751 4.740 -0.000 0.000 0.251 76 N C 0.647 176.158 175.510 0.002 0.000 1.069 76 N CA -0.126 52.918 53.050 -0.011 0.000 0.947 76 N CB 0.424 38.870 38.487 -0.067 0.000 1.111 76 N HN 0.250 nan 8.380 nan 0.000 0.497 77 N N 3.606 122.234 118.700 -0.121 0.000 2.069 77 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 77 N C 1.431 176.900 175.510 -0.069 0.000 1.031 77 N CA 1.175 54.099 53.050 -0.210 0.000 0.852 77 N CB 0.198 38.180 38.487 -0.842 0.000 1.018 77 N HN 0.581 nan 8.380 nan 0.000 0.423 78 L N 0.739 121.910 121.223 -0.087 0.000 2.270 78 L HA 0.055 4.395 4.340 -0.000 0.000 0.210 78 L C 2.511 179.384 176.870 0.006 0.000 1.104 78 L CA 0.242 55.091 54.840 0.014 0.000 0.804 78 L CB -0.324 41.740 42.059 0.009 0.000 0.937 78 L HN 0.074 nan 8.230 nan 0.000 0.450 79 A N -0.044 122.734 122.820 -0.069 0.000 1.865 79 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 79 A C 2.046 179.550 177.584 -0.134 0.000 1.191 79 A CA 1.701 53.646 52.037 -0.154 0.000 0.623 79 A CB -0.943 17.876 19.000 -0.302 0.000 0.826 79 A HN 0.372 nan 8.150 nan 0.000 0.444 80 Y N -1.193 119.136 120.300 0.048 0.000 2.200 80 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 80 Y C 2.278 178.249 175.900 0.119 0.000 1.137 80 Y CA 0.994 59.143 58.100 0.082 0.000 1.163 80 Y CB -0.264 38.221 38.460 0.042 0.000 0.988 80 Y HN 0.340 nan 8.280 nan 0.000 0.518 81 L N 0.495 121.868 121.223 0.249 0.000 2.081 81 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 81 L C 1.919 178.911 176.870 0.203 0.000 1.080 81 L CA 1.929 56.902 54.840 0.222 0.000 0.754 81 L CB -0.500 41.693 42.059 0.223 0.000 0.893 81 L HN 0.149 nan 8.230 nan 0.000 0.433 82 E N -0.624 119.671 120.200 0.158 0.000 2.299 82 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 82 E C 2.207 178.923 176.600 0.193 0.000 0.998 82 E CA 0.882 57.378 56.400 0.159 0.000 0.851 82 E CB -0.267 29.483 29.700 0.084 0.000 0.795 82 E HN 0.588 nan 8.360 nan 0.000 0.492 83 A N 1.450 124.390 122.820 0.199 0.000 1.908 83 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 83 A C 2.300 180.114 177.584 0.385 0.000 1.181 83 A CA 1.117 53.327 52.037 0.288 0.000 0.627 83 A CB -0.662 18.594 19.000 0.426 0.000 0.818 83 A HN 0.166 nan 8.150 nan 0.000 0.445 84 I N -1.569 119.220 120.570 0.365 0.000 2.099 84 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 84 I C 2.519 178.794 176.117 0.263 0.000 1.066 84 I CA 2.068 63.592 61.300 0.375 0.000 1.324 84 I CB -0.504 37.711 38.000 0.359 0.000 1.037 84 I HN 0.529 nan 8.210 nan 0.000 0.401 85 H N 0.739 119.901 119.070 0.154 0.000 2.352 85 H HA -0.217 4.338 4.556 -0.000 0.000 0.299 85 H C 2.022 177.367 175.328 0.028 0.000 1.097 85 H CA 2.231 58.319 56.048 0.067 0.000 1.311 85 H CB -0.149 29.680 29.762 0.112 0.000 1.377 85 H HN 0.240 nan 8.280 nan 0.000 0.504 86 N N -0.484 118.291 118.700 0.126 0.000 2.069 86 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 86 N C 1.758 177.311 175.510 0.070 0.000 1.031 86 N CA 1.402 54.491 53.050 0.065 0.000 0.852 86 N CB -0.582 37.952 38.487 0.079 0.000 1.018 86 N HN 0.330 nan 8.380 nan 0.000 0.423 87 F N 0.760 120.704 119.950 -0.011 0.000 2.126 87 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 87 F C 2.120 177.859 175.800 -0.101 0.000 1.096 87 F CA 0.948 58.961 58.000 0.022 0.000 1.255 87 F CB -0.762 38.377 39.000 0.232 0.000 0.997 87 F HN -0.074 nan 8.300 nan 0.000 0.479 88 V N 0.401 120.081 119.914 -0.390 0.000 2.515 88 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 88 V C 2.231 178.025 176.094 -0.499 0.000 1.058 88 V CA 2.141 64.013 62.300 -0.715 0.000 1.064 88 V CB -0.586 30.514 31.823 -1.207 0.000 0.675 88 V HN 0.354 nan 8.190 nan 0.000 0.461 89 E N -0.406 119.545 120.200 -0.415 0.000 2.072 89 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 89 E C 2.272 178.771 176.600 -0.168 0.000 0.985 89 E CA 1.286 57.523 56.400 -0.271 0.000 0.801 89 E CB -0.160 29.411 29.700 -0.214 0.000 0.750 89 E HN 0.438 nan 8.360 nan 0.000 0.452 90 V N 1.629 121.463 119.914 -0.134 0.000 2.295 90 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 90 V C 2.337 178.377 176.094 -0.090 0.000 1.049 90 V CA 1.413 63.662 62.300 -0.085 0.000 1.024 90 V CB -0.398 31.406 31.823 -0.033 0.000 0.648 90 V HN 0.271 nan 8.190 nan 0.000 0.447 91 L N 0.261 121.398 121.223 -0.142 0.000 2.043 91 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 91 L C 2.430 179.333 176.870 0.055 0.000 1.075 91 L CA 2.180 57.004 54.840 -0.026 0.000 0.752 91 L CB -0.678 41.284 42.059 -0.162 0.000 0.891 91 L HN 0.444 nan 8.230 nan 0.000 0.432 92 N N -0.283 118.375 118.700 -0.069 0.000 2.244 92 N HA -0.222 4.518 4.740 -0.000 0.000 0.183 92 N C 1.737 177.214 175.510 -0.055 0.000 1.016 92 N CA 1.147 54.170 53.050 -0.045 0.000 0.866 92 N CB 0.122 38.549 38.487 -0.100 0.000 0.980 92 N HN 0.183 nan 8.380 nan 0.000 0.430 93 E N -0.703 119.444 120.200 -0.088 0.000 2.028 93 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 93 E C 1.651 178.080 176.600 -0.284 0.000 0.984 93 E CA 0.957 57.275 56.400 -0.136 0.000 0.800 93 E CB -0.675 28.971 29.700 -0.090 0.000 0.758 93 E HN 0.487 nan 8.360 nan 0.000 0.448 94 Y N -0.446 119.629 120.300 -0.376 0.000 2.274 94 Y HA -0.118 4.431 4.550 -0.000 0.000 0.290 94 Y C 1.150 176.627 175.900 -0.705 0.000 1.145 94 Y CA 1.483 59.260 58.100 -0.539 0.000 1.203 94 Y CB -0.143 37.982 38.460 -0.558 0.000 0.984 94 Y HN 0.071 nan 8.280 nan 0.000 0.533 95 F N -0.447 119.315 119.950 -0.313 0.000 2.664 95 F HA 0.183 4.710 4.527 -0.000 0.000 0.303 95 F C -0.071 175.643 175.800 -0.143 0.000 1.092 95 F CA 0.001 57.834 58.000 -0.279 0.000 1.305 95 F CB -0.269 38.662 39.000 -0.116 0.000 1.054 95 F HN -0.014 nan 8.300 nan 0.000 0.565 96 H N 1.299 120.391 119.070 0.036 0.000 2.939 96 H HA -0.195 4.361 4.556 -0.000 0.000 0.313 96 H C -0.344 175.006 175.328 0.036 0.000 0.949 96 H CA 0.379 56.438 56.048 0.019 0.000 1.000 96 H CB -1.622 28.136 29.762 -0.008 0.000 1.600 96 H HN 0.452 nan 8.280 nan 0.000 0.344 97 N N -1.584 117.177 118.700 0.101 0.000 2.621 97 N HA -0.167 4.573 4.740 -0.000 0.000 0.269 97 N C 0.244 175.793 175.510 0.064 0.000 1.154 97 N CA 0.840 53.929 53.050 0.065 0.000 0.696 97 N CB -0.736 37.788 38.487 0.060 0.000 0.878 97 N HN 0.455 nan 8.380 nan 0.000 0.550 98 V N 1.117 121.064 119.914 0.055 0.000 2.673 98 V HA 0.225 4.345 4.120 -0.000 0.000 0.303 98 V C 1.272 177.364 176.094 -0.004 0.000 1.046 98 V CA -0.017 62.309 62.300 0.044 0.000 1.126 98 V CB 0.352 32.210 31.823 0.059 0.000 0.934 98 V HN 0.715 nan 8.190 nan 0.000 0.487 99 C N 3.541 122.815 119.300 -0.044 0.000 2.630 99 C HA 0.582 5.042 4.460 -0.000 0.000 0.346 99 C C 1.502 176.456 174.990 -0.059 0.000 1.245 99 C CA -0.404 58.597 59.018 -0.029 0.000 1.804 99 C CB 1.416 29.151 27.740 -0.008 0.000 2.279 99 C HN 1.005 nan 8.230 nan 0.000 0.498 100 E N 0.007 120.198 120.200 -0.016 0.000 2.058 100 E HA -0.169 4.180 4.350 -0.000 0.000 0.194 100 E C 1.782 178.367 176.600 -0.024 0.000 0.997 100 E CA 1.604 57.993 56.400 -0.019 0.000 0.801 100 E CB -0.136 29.570 29.700 0.010 0.000 0.746 100 E HN 0.745 nan 8.360 nan 0.000 0.450 101 L N 1.092 122.332 121.223 0.029 0.000 2.187 101 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 101 L C 2.019 178.972 176.870 0.138 0.000 1.100 101 L CA 0.803 55.726 54.840 0.139 0.000 0.765 101 L CB -0.531 41.669 42.059 0.234 0.000 0.904 101 L HN 0.190 nan 8.230 nan 0.000 0.437 102 D N 0.536 120.892 120.400 -0.074 0.000 2.123 102 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 102 D C 2.325 178.394 176.300 -0.386 0.000 0.992 102 D CA 1.336 55.139 54.000 -0.328 0.000 0.833 102 D CB -0.074 40.286 40.800 -0.734 0.000 0.954 102 D HN 0.349 nan 8.370 nan 0.000 0.455 103 L N 0.263 121.312 121.223 -0.289 0.000 2.217 103 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 103 L C 2.486 179.348 176.870 -0.013 0.000 1.107 103 L CA 0.261 54.998 54.840 -0.172 0.000 0.783 103 L CB -0.126 41.861 42.059 -0.119 0.000 0.919 103 L HN -0.087 nan 8.230 nan 0.000 0.442 104 V N -0.683 119.223 119.914 -0.014 0.000 2.255 104 V HA -0.212 3.908 4.120 -0.000 0.000 0.243 104 V C 2.062 178.164 176.094 0.013 0.000 1.038 104 V CA 1.736 64.003 62.300 -0.055 0.000 1.008 104 V CB -0.529 31.183 31.823 -0.185 0.000 0.645 104 V HN 0.209 nan 8.190 nan 0.000 0.449 105 F N 0.646 120.656 119.950 0.099 0.000 2.546 105 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 105 F C 1.550 177.463 175.800 0.189 0.000 1.120 105 F CA 0.866 58.963 58.000 0.161 0.000 1.456 105 F CB -0.158 38.895 39.000 0.089 0.000 1.088 105 F HN 0.259 nan 8.300 nan 0.000 0.572 106 N N -0.282 118.544 118.700 0.210 0.000 2.433 106 N HA 0.060 4.800 4.740 -0.000 0.000 0.270 106 N C 1.198 176.601 175.510 -0.177 0.000 1.354 106 N CA 0.020 53.047 53.050 -0.038 0.000 0.889 106 N CB -0.157 38.380 38.487 0.084 0.000 1.285 106 N HN 0.286 nan 8.380 nan 0.000 0.503 107 F N 1.350 121.332 119.950 0.053 0.000 2.120 107 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 107 F C 2.297 178.244 175.800 0.244 0.000 1.095 107 F CA 0.871 58.949 58.000 0.130 0.000 1.249 107 F CB -1.086 38.015 39.000 0.168 0.000 0.995 107 F HN 0.074 nan 8.300 nan 0.000 0.480 108 Y N 0.509 120.312 120.300 -0.829 0.000 2.333 108 Y HA 0.060 4.609 4.550 -0.000 0.000 0.290 108 Y C 2.016 177.927 175.900 0.018 0.000 1.144 108 Y CA 0.961 58.830 58.100 -0.386 0.000 1.228 108 Y CB -1.069 37.047 38.460 -0.574 0.000 0.985 108 Y HN 0.013 nan 8.280 nan 0.000 0.542 109 K N 0.632 120.647 120.400 -0.641 0.000 2.148 109 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 109 K C 2.047 178.707 176.600 0.100 0.000 1.050 109 K CA 1.298 57.481 56.287 -0.173 0.000 0.942 109 K CB -0.283 32.172 32.500 -0.075 0.000 0.724 109 K HN 0.292 nan 8.250 nan 0.000 0.446 110 V N 0.772 120.787 119.914 0.170 0.000 2.407 110 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 110 V C 1.825 178.034 176.094 0.192 0.000 1.055 110 V CA 1.668 64.099 62.300 0.219 0.000 1.049 110 V CB -0.624 31.294 31.823 0.158 0.000 0.662 110 V HN 0.232 nan 8.190 nan 0.000 0.455 111 Y N 0.593 120.976 120.300 0.137 0.000 2.352 111 Y HA -0.182 4.367 4.550 -0.000 0.000 0.292 111 Y C 2.705 178.664 175.900 0.099 0.000 1.136 111 Y CA 1.644 59.822 58.100 0.130 0.000 1.227 111 Y CB -0.867 37.667 38.460 0.124 0.000 0.991 111 Y HN 0.209 nan 8.280 nan 0.000 0.545 112 T N -0.619 114.062 114.554 0.213 0.000 2.708 112 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 112 T C 2.121 176.858 174.700 0.062 0.000 1.037 112 T CA 1.680 63.841 62.100 0.101 0.000 1.146 112 T CB -0.692 68.193 68.868 0.028 0.000 0.865 112 T HN 0.105 nan 8.240 nan 0.000 0.435 113 V N 1.286 121.230 119.914 0.050 0.000 2.343 113 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 113 V C 2.670 178.876 176.094 0.187 0.000 1.051 113 V CA 1.301 63.639 62.300 0.064 0.000 1.036 113 V CB -0.759 31.133 31.823 0.114 0.000 0.654 113 V HN 0.315 nan 8.190 nan 0.000 0.451 114 V N 0.106 120.164 119.914 0.241 0.000 2.407 114 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 114 V C 2.166 178.375 176.094 0.191 0.000 1.055 114 V CA 2.148 64.555 62.300 0.178 0.000 1.049 114 V CB -0.651 31.249 31.823 0.129 0.000 0.662 114 V HN 0.527 nan 8.190 nan 0.000 0.455 115 D N -0.711 119.791 120.400 0.170 0.000 2.269 115 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 115 D C 2.162 178.507 176.300 0.075 0.000 0.963 115 D CA 0.647 54.740 54.000 0.155 0.000 0.864 115 D CB 0.036 40.927 40.800 0.152 0.000 0.936 115 D HN 0.410 nan 8.370 nan 0.000 0.505 116 E N -0.512 119.706 120.200 0.030 0.000 2.107 116 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 116 E C 1.842 178.378 176.600 -0.107 0.000 0.982 116 E CA 0.824 57.204 56.400 -0.033 0.000 0.809 116 E CB 0.121 29.790 29.700 -0.052 0.000 0.756 116 E HN 0.237 nan 8.360 nan 0.000 0.459 117 M N -1.160 118.334 119.600 -0.177 0.000 2.501 117 M HA 0.182 4.662 4.480 -0.000 0.000 0.261 117 M C -0.423 175.416 176.300 -0.768 0.000 1.129 117 M CA 0.333 55.328 55.300 -0.507 0.000 1.126 117 M CB 0.609 32.833 32.600 -0.627 0.000 1.359 117 M HN -0.106 nan 8.290 nan 0.000 0.471 118 F N 0.161 120.074 119.950 -0.062 0.000 2.578 118 F HA 0.677 5.204 4.527 -0.000 0.000 0.311 118 F C -0.772 175.021 175.800 -0.012 0.000 1.094 118 F CA -1.092 56.868 58.000 -0.065 0.000 0.923 118 F CB 2.126 41.083 39.000 -0.071 0.000 1.230 118 F HN -0.228 nan 8.300 nan 0.000 0.450 119 L N 1.892 123.175 121.223 0.099 0.000 2.643 119 L HA 0.673 5.012 4.340 -0.000 0.000 0.256 119 L C -0.240 176.609 176.870 -0.035 0.000 0.931 119 L CA -0.229 54.663 54.840 0.087 0.000 0.895 119 L CB 2.102 44.210 42.059 0.081 0.000 1.430 119 L HN 0.885 nan 8.230 nan 0.000 0.419 120 A N 3.121 125.948 122.820 0.012 0.000 2.783 120 A HA 0.186 4.506 4.320 -0.000 0.000 0.292 120 A C 1.463 178.931 177.584 -0.193 0.000 1.495 120 A CA 1.631 53.657 52.037 -0.018 0.000 0.787 120 A CB -2.389 16.616 19.000 0.009 0.000 1.017 120 A HN 2.675 nan 8.150 nan 0.000 0.516 121 G N -2.248 106.178 108.800 -0.623 0.000 2.198 121 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.260 121 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.260 121 G C -0.262 174.449 174.900 -0.315 0.000 1.025 121 G CA 0.956 45.635 45.100 -0.703 0.000 0.769 121 G HN 1.376 nan 8.290 nan 0.000 0.507 122 E N -1.106 118.981 120.200 -0.187 0.000 2.416 122 E HA 0.498 4.848 4.350 -0.000 0.000 0.273 122 E C 0.290 176.948 176.600 0.097 0.000 0.935 122 E CA -1.167 55.234 56.400 0.002 0.000 0.784 122 E CB 1.429 31.124 29.700 -0.009 0.000 1.301 122 E HN 0.188 nan 8.360 nan 0.000 0.454 123 I N 1.835 122.480 120.570 0.125 0.000 2.683 123 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 123 I C 1.820 177.872 176.117 -0.108 0.000 1.175 123 I CA 0.623 61.904 61.300 -0.031 0.000 1.429 123 I CB 0.474 38.434 38.000 -0.066 0.000 1.371 123 I HN 0.401 nan 8.210 nan 0.000 0.569 124 R N 4.106 124.484 120.500 -0.204 0.000 1.921 124 R HA 0.169 4.509 4.340 -0.000 0.000 0.190 124 R C 0.064 176.265 176.300 -0.165 0.000 1.595 124 R CA 0.019 56.033 56.100 -0.143 0.000 1.236 124 R CB 0.275 30.509 30.300 -0.111 0.000 1.010 124 R HN 0.574 nan 8.270 nan 0.000 0.482 125 E N 0.254 120.331 120.200 -0.205 0.000 2.158 125 E HA 0.122 4.472 4.350 -0.000 0.000 0.271 125 E C -0.277 176.208 176.600 -0.193 0.000 0.911 125 E CA -0.255 56.050 56.400 -0.160 0.000 0.767 125 E CB 1.895 31.521 29.700 -0.123 0.000 1.120 125 E HN 0.424 nan 8.360 nan 0.000 0.405 126 T N 0.181 114.649 114.554 -0.144 0.000 3.015 126 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 126 T C 0.934 175.584 174.700 -0.084 0.000 1.057 126 T CA 0.256 62.278 62.100 -0.129 0.000 1.066 126 T CB -0.048 68.756 68.868 -0.107 0.000 0.959 126 T HN 0.298 nan 8.240 nan 0.000 0.488 127 S N 1.498 117.156 115.700 -0.071 0.000 2.498 127 S HA 0.112 4.582 4.470 -0.000 0.000 0.281 127 S C 1.161 175.731 174.600 -0.050 0.000 1.265 127 S CA -0.540 57.629 58.200 -0.051 0.000 1.071 127 S CB 0.749 63.923 63.200 -0.044 0.000 0.894 127 S HN 0.495 nan 8.310 nan 0.000 0.491 128 Q N 3.104 122.881 119.800 -0.039 0.000 2.224 128 Q HA -0.079 4.260 4.340 -0.000 0.000 0.203 128 Q C 1.824 177.799 176.000 -0.040 0.000 0.970 128 Q CA 1.624 57.403 55.803 -0.040 0.000 0.865 128 Q CB -0.297 28.421 28.738 -0.033 0.000 0.922 128 Q HN 0.806 nan 8.270 nan 0.000 0.445 129 T N 0.863 115.397 114.554 -0.033 0.000 2.732 129 T HA -0.068 4.281 4.350 -0.000 0.000 0.261 129 T C 1.643 176.324 174.700 -0.032 0.000 1.040 129 T CA 0.915 62.998 62.100 -0.028 0.000 1.145 129 T CB 0.064 68.919 68.868 -0.022 0.000 0.866 129 T HN 0.172 nan 8.240 nan 0.000 0.427 130 K N 0.553 120.932 120.400 -0.036 0.000 2.097 130 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 130 K C 2.244 178.814 176.600 -0.049 0.000 1.050 130 K CA 0.856 57.120 56.287 -0.039 0.000 0.938 130 K CB -0.315 32.161 32.500 -0.041 0.000 0.718 130 K HN 0.165 nan 8.250 nan 0.000 0.442 131 V N 2.001 121.879 119.914 -0.060 0.000 2.307 131 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 131 V C 2.288 178.327 176.094 -0.090 0.000 1.045 131 V CA 1.401 63.654 62.300 -0.078 0.000 1.024 131 V CB -0.349 31.424 31.823 -0.083 0.000 0.651 131 V HN 0.294 nan 8.190 nan 0.000 0.449 132 L N -0.101 121.077 121.223 -0.074 0.000 2.013 132 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 132 L C 2.673 179.519 176.870 -0.040 0.000 1.073 132 L CA 2.109 56.913 54.840 -0.061 0.000 0.753 132 L CB -0.542 41.496 42.059 -0.036 0.000 0.890 132 L HN 0.340 nan 8.230 nan 0.000 0.432 133 K N -0.323 120.058 120.400 -0.032 0.000 2.103 133 K HA -0.283 4.037 4.320 -0.000 0.000 0.207 133 K C 2.111 178.698 176.600 -0.022 0.000 1.048 133 K CA 1.823 58.099 56.287 -0.019 0.000 0.930 133 K CB 0.085 32.574 32.500 -0.018 0.000 0.716 133 K HN 0.191 nan 8.250 nan 0.000 0.444 134 Q N 0.761 120.538 119.800 -0.039 0.000 2.096 134 Q HA -0.013 4.327 4.340 -0.000 0.000 0.197 134 Q C 1.928 177.899 176.000 -0.048 0.000 0.964 134 Q CA 1.094 56.874 55.803 -0.039 0.000 0.838 134 Q CB -0.068 28.641 28.738 -0.047 0.000 0.906 134 Q HN 0.337 nan 8.270 nan 0.000 0.444 135 L N -0.117 121.051 121.223 -0.092 0.000 2.131 135 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 135 L C 2.036 178.909 176.870 0.004 0.000 1.092 135 L CA 0.889 55.645 54.840 -0.141 0.000 0.759 135 L CB -0.275 41.546 42.059 -0.397 0.000 0.903 135 L HN 0.301 nan 8.230 nan 0.000 0.435 136 L N -1.647 119.595 121.223 0.032 0.000 2.307 136 L HA -0.078 4.261 4.340 -0.000 0.000 0.211 136 L C 2.493 179.388 176.870 0.041 0.000 1.099 136 L CA 0.128 55.009 54.840 0.067 0.000 0.816 136 L CB -0.296 41.796 42.059 0.055 0.000 0.952 136 L HN 0.315 nan 8.230 nan 0.000 0.455 137 M N 0.599 120.211 119.600 0.020 0.000 2.077 137 M HA -0.174 4.305 4.480 -0.000 0.000 0.261 137 M C 2.287 178.601 176.300 0.024 0.000 1.070 137 M CA 1.970 57.281 55.300 0.017 0.000 1.125 137 M CB -0.478 32.127 32.600 0.007 0.000 1.339 137 M HN 0.206 nan 8.290 nan 0.000 0.409 138 L N -0.003 121.232 121.223 0.020 0.000 2.089 138 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 138 L C 2.554 179.456 176.870 0.054 0.000 1.079 138 L CA 1.553 56.410 54.840 0.029 0.000 0.758 138 L CB -0.758 41.309 42.059 0.013 0.000 0.891 138 L HN 0.467 nan 8.230 nan 0.000 0.433 139 Q N -0.699 119.143 119.800 0.071 0.000 2.230 139 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 139 Q C 2.303 178.340 176.000 0.062 0.000 0.963 139 Q CA 1.628 57.483 55.803 0.087 0.000 0.866 139 Q CB 0.126 28.926 28.738 0.105 0.000 0.931 139 Q HN 0.639 nan 8.270 nan 0.000 0.452 140 S N -0.870 114.858 115.700 0.047 0.000 2.503 140 S HA 0.124 4.594 4.470 -0.000 0.000 0.217 140 S C 0.943 175.562 174.600 0.032 0.000 0.999 140 S CA -0.324 57.897 58.200 0.036 0.000 0.914 140 S CB -0.075 63.143 63.200 0.029 0.000 0.782 140 S HN 0.119 nan 8.310 nan 0.000 0.520 141 L N 1.464 122.707 121.223 0.033 0.000 2.472 141 L HA 0.305 4.644 4.340 -0.000 0.000 0.273 141 L C 0.956 177.846 176.870 0.033 0.000 1.254 141 L CA -0.118 54.740 54.840 0.030 0.000 0.823 141 L CB 0.117 42.194 42.059 0.030 0.000 1.096 141 L HN 0.209 nan 8.230 nan 0.000 0.521 142 E N 0.000 120.216 120.200 0.027 0.000 2.725 142 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 142 E CA 0.000 56.416 56.400 0.026 0.000 0.976 142 E CB 0.000 29.711 29.700 0.019 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440