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 3fbu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFIKAERLLI RKFEFKDWEA VHEYTSDSDV MKYIPEGVFT EEDTRNFVNK DATA SEQUENCE NMXXNAKNFP VILIGENILV GHIVFHKYFG EHTYEIGWVF NPKYFNKGYA DATA SEQUENCE SEAAQATLKY GFKEMKLHRI IATCQPENTP SYRVMEKIGM RREGYFKKCI DATA SEQUENCE PHGNEWWDEY YYAILEEE 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 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.182 0.000 0.988 1 M CB 0.000 32.273 32.600 -0.544 0.000 1.302 2 F N 6.120 125.847 119.950 -0.373 0.000 2.607 2 F HA 0.771 5.298 4.527 0.000 0.000 0.322 2 F C -2.008 173.588 175.800 -0.340 0.000 1.176 2 F CA -0.418 57.419 58.000 -0.271 0.000 0.977 2 F CB 1.280 40.205 39.000 -0.124 0.000 1.242 2 F HN 0.454 nan 8.300 nan 0.000 0.465 3 I N 5.981 126.034 120.570 -0.862 0.000 2.499 3 I HA 0.370 4.540 4.170 0.000 0.000 0.288 3 I C -1.221 174.472 176.117 -0.706 0.000 1.048 3 I CA -0.879 60.030 61.300 -0.652 0.000 1.062 3 I CB 2.331 40.010 38.000 -0.535 0.000 1.238 3 I HN 0.477 nan 8.210 nan 0.000 0.426 4 K N 5.170 125.285 120.400 -0.475 0.000 2.265 4 K HA 0.784 5.105 4.320 0.000 0.000 0.267 4 K C -0.191 176.282 176.600 -0.212 0.000 0.994 4 K CA -0.421 55.657 56.287 -0.348 0.000 0.860 4 K CB 2.424 34.797 32.500 -0.213 0.000 1.099 4 K HN 0.698 nan 8.250 nan 0.000 0.448 5 A N 2.961 125.664 122.820 -0.195 0.000 3.696 5 A HA 0.273 4.593 4.320 0.000 0.000 0.156 5 A C 0.764 178.284 177.584 -0.107 0.000 1.732 5 A CA -0.137 51.815 52.037 -0.142 0.000 1.004 5 A CB 0.185 19.096 19.000 -0.149 0.000 1.799 5 A HN 0.782 nan 8.150 nan 0.000 0.665 6 E N -0.847 119.299 120.200 -0.090 0.000 2.094 6 E HA 0.060 4.411 4.350 0.000 0.000 0.193 6 E C 1.958 178.521 176.600 -0.060 0.000 0.950 6 E CA 0.405 56.766 56.400 -0.065 0.000 0.842 6 E CB 0.068 29.735 29.700 -0.055 0.000 0.816 6 E HN 0.479 nan 8.360 nan 0.000 0.465 7 R N 0.212 120.676 120.500 -0.060 0.000 2.290 7 R HA 0.169 4.510 4.340 0.000 0.000 0.197 7 R C 0.018 176.239 176.300 -0.133 0.000 0.913 7 R CA 0.075 56.139 56.100 -0.060 0.000 1.040 7 R CB 0.284 30.592 30.300 0.015 0.000 0.992 7 R HN 0.047 nan 8.270 nan 0.000 0.500 8 L N -1.736 119.394 121.223 -0.156 0.000 2.341 8 L HA 0.681 5.021 4.340 0.000 0.000 0.254 8 L C -0.970 175.779 176.870 -0.202 0.000 1.040 8 L CA -1.648 53.069 54.840 -0.205 0.000 0.837 8 L CB 1.014 42.922 42.059 -0.251 0.000 1.425 8 L HN -0.215 nan 8.230 nan 0.000 0.414 9 L N -0.770 120.321 121.223 -0.221 0.000 2.309 9 L HA 0.867 5.207 4.340 0.000 0.000 0.261 9 L C -1.000 175.700 176.870 -0.283 0.000 1.021 9 L CA -0.787 53.868 54.840 -0.309 0.000 0.823 9 L CB 1.778 43.629 42.059 -0.346 0.000 1.366 9 L HN 0.577 nan 8.230 nan 0.000 0.423 10 I N 1.174 121.516 120.570 -0.381 0.000 2.466 10 I HA 0.709 4.879 4.170 0.000 0.000 0.289 10 I C -0.341 175.623 176.117 -0.255 0.000 1.026 10 I CA -0.487 60.649 61.300 -0.273 0.000 1.078 10 I CB 1.694 39.521 38.000 -0.288 0.000 1.249 10 I HN 0.878 nan 8.210 nan 0.000 0.429 11 R N 4.197 124.660 120.500 -0.061 0.000 2.846 11 R HA 0.638 4.978 4.340 0.000 0.000 0.263 11 R C -1.237 175.144 176.300 0.135 0.000 1.080 11 R CA -1.237 54.937 56.100 0.122 0.000 0.961 11 R CB 1.338 31.802 30.300 0.274 0.000 1.231 11 R HN 0.231 nan 8.270 nan 0.000 0.465 12 K N 0.476 120.995 120.400 0.197 0.000 2.202 12 K HA 0.194 4.514 4.320 0.000 0.000 0.264 12 K C -0.599 176.052 176.600 0.084 0.000 1.010 12 K CA -0.369 56.035 56.287 0.194 0.000 0.940 12 K CB 0.353 32.988 32.500 0.224 0.000 0.983 12 K HN 0.219 nan 8.250 nan 0.000 0.475 13 F N 1.969 121.962 119.950 0.071 0.000 2.595 13 F HA -0.033 4.494 4.527 0.000 0.000 0.359 13 F C 0.903 176.738 175.800 0.059 0.000 1.147 13 F CA 0.665 58.683 58.000 0.029 0.000 1.341 13 F CB 0.390 39.350 39.000 -0.066 0.000 1.104 13 F HN 0.422 nan 8.300 nan 0.000 0.603 14 E N 2.130 122.533 120.200 0.339 0.000 2.256 14 E HA 0.173 4.523 4.350 0.000 0.000 0.267 14 E C 0.141 176.901 176.600 0.266 0.000 0.892 14 E CA -0.710 55.842 56.400 0.253 0.000 0.775 14 E CB 1.485 31.300 29.700 0.192 0.000 1.207 14 E HN 0.529 nan 8.360 nan 0.000 0.420 15 F N 3.090 123.118 119.950 0.130 0.000 2.161 15 F HA -0.218 4.310 4.527 0.000 0.000 0.300 15 F C 2.207 178.158 175.800 0.252 0.000 1.089 15 F CA 1.973 60.058 58.000 0.141 0.000 1.282 15 F CB 0.084 39.142 39.000 0.096 0.000 1.010 15 F HN 0.442 nan 8.300 nan 0.000 0.485 16 K N -0.567 120.017 120.400 0.307 0.000 2.281 16 K HA -0.212 4.108 4.320 0.000 0.000 0.203 16 K C 1.349 177.951 176.600 0.004 0.000 1.046 16 K CA 1.834 58.229 56.287 0.179 0.000 0.938 16 K CB -0.627 31.961 32.500 0.147 0.000 0.737 16 K HN 0.189 nan 8.250 nan 0.000 0.458 17 D N 1.300 121.740 120.400 0.066 0.000 2.263 17 D HA -0.175 4.465 4.640 0.000 0.000 0.208 17 D C 1.664 177.947 176.300 -0.028 0.000 0.971 17 D CA 1.092 55.142 54.000 0.083 0.000 0.867 17 D CB -0.356 40.643 40.800 0.333 0.000 0.929 17 D HN 0.598 nan 8.370 nan 0.000 0.492 18 W N 1.815 123.000 121.300 -0.191 0.000 2.350 18 W HA -0.137 4.523 4.660 0.000 0.000 0.289 18 W C 1.270 177.736 176.519 -0.088 0.000 1.215 18 W CA 0.664 57.868 57.345 -0.235 0.000 1.236 18 W CB -0.698 28.473 29.460 -0.481 0.000 1.130 18 W HN 0.006 nan 8.180 nan 0.000 0.541 19 E N 1.211 120.611 120.200 -1.334 0.000 2.077 19 E HA -0.137 4.213 4.350 0.000 0.000 0.193 19 E C 2.683 179.021 176.600 -0.435 0.000 0.989 19 E CA 1.662 57.312 56.400 -1.250 0.000 0.800 19 E CB -0.398 28.661 29.700 -1.068 0.000 0.746 19 E HN 0.314 nan 8.360 nan 0.000 0.452 20 A N 0.917 123.588 122.820 -0.249 0.000 1.930 20 A HA -0.105 4.215 4.320 0.000 0.000 0.217 20 A C 2.483 180.062 177.584 -0.009 0.000 1.175 20 A CA 0.873 52.883 52.037 -0.044 0.000 0.627 20 A CB -0.511 18.512 19.000 0.038 0.000 0.815 20 A HN 0.099 nan 8.150 nan 0.000 0.443 21 V N -0.505 119.378 119.914 -0.051 0.000 2.295 21 V HA -0.291 3.829 4.120 0.000 0.000 0.246 21 V C 2.457 178.236 176.094 -0.526 0.000 1.049 21 V CA 2.483 64.599 62.300 -0.307 0.000 1.024 21 V CB -1.007 30.822 31.823 0.009 0.000 0.648 21 V HN 0.811 nan 8.190 nan 0.000 0.447 22 H N 0.447 119.384 119.070 -0.222 0.000 2.456 22 H HA -0.142 4.415 4.556 0.000 0.000 0.296 22 H C 2.240 177.492 175.328 -0.126 0.000 1.079 22 H CA 1.767 57.754 56.048 -0.101 0.000 1.322 22 H CB -0.024 29.809 29.762 0.118 0.000 1.388 22 H HN 0.540 nan 8.280 nan 0.000 0.538 23 E N -0.762 119.362 120.200 -0.126 0.000 2.130 23 E HA -0.263 4.087 4.350 0.000 0.000 0.196 23 E C 1.401 177.985 176.600 -0.027 0.000 0.998 23 E CA 1.700 58.071 56.400 -0.047 0.000 0.806 23 E CB -0.158 29.589 29.700 0.079 0.000 0.738 23 E HN 0.841 nan 8.360 nan 0.000 0.459 24 Y N -1.681 118.593 120.300 -0.043 0.000 2.535 24 Y HA 0.199 4.750 4.550 0.000 0.000 0.266 24 Y C 2.320 178.137 175.900 -0.139 0.000 1.088 24 Y CA 0.645 58.712 58.100 -0.055 0.000 1.285 24 Y CB -0.629 37.845 38.460 0.023 0.000 1.166 24 Y HN -0.092 nan 8.280 nan 0.000 0.525 25 T N -1.608 112.674 114.554 -0.455 0.000 3.035 25 T HA -0.094 4.256 4.350 0.000 0.000 0.268 25 T C 1.647 176.119 174.700 -0.379 0.000 1.109 25 T CA 0.890 62.698 62.100 -0.487 0.000 1.119 25 T CB -0.680 67.757 68.868 -0.718 0.000 0.900 25 T HN 0.465 nan 8.240 nan 0.000 0.503 26 S N 0.286 115.730 115.700 -0.426 0.000 2.593 26 S HA 0.083 4.553 4.470 0.000 0.000 0.217 26 S C 0.393 174.903 174.600 -0.150 0.000 0.966 26 S CA -0.404 57.597 58.200 -0.332 0.000 0.914 26 S CB -0.294 62.531 63.200 -0.626 0.000 0.776 26 S HN 0.466 nan 8.310 nan 0.000 0.523 27 D N 2.393 122.724 120.400 -0.115 0.000 2.359 27 D HA 0.269 4.910 4.640 0.000 0.000 0.230 27 D C 1.258 177.534 176.300 -0.041 0.000 1.118 27 D CA 0.064 54.034 54.000 -0.051 0.000 0.844 27 D CB 1.803 42.597 40.800 -0.010 0.000 1.059 27 D HN 0.263 nan 8.370 nan 0.000 0.493 28 S N 2.947 118.627 115.700 -0.033 0.000 2.419 28 S HA -0.184 4.287 4.470 0.000 0.000 0.233 28 S C 1.161 175.732 174.600 -0.048 0.000 1.016 28 S CA 0.815 58.997 58.200 -0.031 0.000 0.974 28 S CB 0.096 63.284 63.200 -0.020 0.000 0.786 28 S HN 0.432 nan 8.310 nan 0.000 0.492 29 D N 1.451 121.822 120.400 -0.048 0.000 2.117 29 D HA 0.006 4.646 4.640 0.000 0.000 0.198 29 D C 2.140 178.412 176.300 -0.046 0.000 0.982 29 D CA 1.028 54.989 54.000 -0.065 0.000 0.828 29 D CB -0.434 40.329 40.800 -0.061 0.000 0.967 29 D HN 0.351 nan 8.370 nan 0.000 0.464 30 V N 1.031 120.940 119.914 -0.008 0.000 2.427 30 V HA -0.166 3.954 4.120 0.000 0.000 0.248 30 V C 1.979 178.096 176.094 0.038 0.000 1.051 30 V CA 1.089 63.412 62.300 0.039 0.000 1.048 30 V CB -0.218 31.655 31.823 0.084 0.000 0.666 30 V HN 0.221 nan 8.190 nan 0.000 0.456 31 M N -0.416 119.179 119.600 -0.008 0.000 2.505 31 M HA 0.092 4.572 4.480 0.000 0.000 0.230 31 M C 1.789 178.090 176.300 0.002 0.000 1.153 31 M CA 0.468 55.759 55.300 -0.014 0.000 0.997 31 M CB -1.002 31.552 32.600 -0.078 0.000 1.606 31 M HN 0.345 nan 8.290 nan 0.000 0.481 32 K N 0.693 121.038 120.400 -0.091 0.000 2.113 32 K HA -0.189 4.131 4.320 0.000 0.000 0.208 32 K C 0.681 177.159 176.600 -0.203 0.000 1.047 32 K CA 1.801 57.938 56.287 -0.250 0.000 0.928 32 K CB 0.078 32.233 32.500 -0.575 0.000 0.716 32 K HN 0.288 nan 8.250 nan 0.000 0.446 33 Y N 0.139 120.542 120.300 0.171 0.000 2.485 33 Y HA 0.243 4.793 4.550 0.000 0.000 0.260 33 Y C 0.002 176.084 175.900 0.305 0.000 1.173 33 Y CA -0.670 57.610 58.100 0.300 0.000 1.252 33 Y CB 0.554 39.111 38.460 0.161 0.000 1.123 33 Y HN -0.093 nan 8.280 nan 0.000 0.524 34 I N 3.264 124.021 120.570 0.313 0.000 2.325 34 I HA 0.155 4.325 4.170 0.000 0.000 0.291 34 I C -1.490 174.761 176.117 0.224 0.000 1.019 34 I CA -2.811 58.627 61.300 0.230 0.000 1.302 34 I CB 1.174 39.245 38.000 0.118 0.000 1.401 34 I HN -0.035 nan 8.210 nan 0.000 0.485 35 P HA -0.140 nan 4.420 nan 0.000 0.216 35 P C 1.069 178.373 177.300 0.007 0.000 1.150 35 P CA 1.256 64.384 63.100 0.047 0.000 0.837 35 P CB 0.447 32.154 31.700 0.011 0.000 0.786 36 E N -0.567 119.686 120.200 0.089 0.000 2.268 36 E HA 0.128 4.479 4.350 0.000 0.000 0.195 36 E C 1.355 178.040 176.600 0.141 0.000 0.995 36 E CA 0.986 57.454 56.400 0.114 0.000 0.836 36 E CB -0.773 29.060 29.700 0.222 0.000 0.763 36 E HN 0.275 nan 8.360 nan 0.000 0.491 37 G N -0.062 108.825 108.800 0.145 0.000 2.693 37 G HA2 -0.271 3.689 3.960 0.000 0.000 0.226 37 G HA3 -0.271 3.689 3.960 0.000 0.000 0.226 37 G C 0.088 175.080 174.900 0.154 0.000 1.354 37 G CA -0.400 44.773 45.100 0.122 0.000 0.873 37 G HN 0.620 nan 8.290 nan 0.000 0.562 38 V N -2.028 117.953 119.914 0.111 0.000 2.843 38 V HA 0.599 4.719 4.120 0.000 0.000 0.305 38 V C 0.513 176.802 176.094 0.325 0.000 1.065 38 V CA -0.470 61.893 62.300 0.105 0.000 1.116 38 V CB 0.618 32.472 31.823 0.052 0.000 0.968 38 V HN 0.914 nan 8.190 nan 0.000 0.487 39 F N 2.608 122.549 119.950 -0.016 0.000 2.399 39 F HA 0.612 5.139 4.527 0.000 0.000 0.334 39 F C 1.049 176.930 175.800 0.135 0.000 1.097 39 F CA -0.762 57.255 58.000 0.029 0.000 1.076 39 F CB 1.577 40.589 39.000 0.019 0.000 1.162 39 F HN 0.935 nan 8.300 nan 0.000 0.495 40 T N -0.779 113.931 114.554 0.259 0.000 2.788 40 T HA 0.206 4.556 4.350 0.000 0.000 0.280 40 T C 1.028 175.838 174.700 0.184 0.000 0.984 40 T CA -0.425 61.804 62.100 0.216 0.000 0.972 40 T CB 0.838 69.736 68.868 0.050 0.000 1.039 40 T HN 0.472 nan 8.240 nan 0.000 0.530 41 E N -0.019 120.130 120.200 -0.084 0.000 2.077 41 E HA -0.096 4.254 4.350 0.000 0.000 0.193 41 E C 2.084 178.467 176.600 -0.361 0.000 0.989 41 E CA 1.464 57.609 56.400 -0.426 0.000 0.800 41 E CB -0.262 29.200 29.700 -0.396 0.000 0.746 41 E HN 0.891 nan 8.360 nan 0.000 0.452 42 E N 0.692 120.739 120.200 -0.255 0.000 2.085 42 E HA -0.258 4.093 4.350 0.000 0.000 0.194 42 E C 1.247 177.712 176.600 -0.225 0.000 0.994 42 E CA 1.487 57.739 56.400 -0.247 0.000 0.801 42 E CB 0.019 29.616 29.700 -0.170 0.000 0.743 42 E HN 0.185 nan 8.360 nan 0.000 0.453 43 D N -0.197 120.082 120.400 -0.202 0.000 2.133 43 D HA -0.152 4.488 4.640 0.000 0.000 0.195 43 D C 1.964 178.080 176.300 -0.307 0.000 0.997 43 D CA 1.829 55.615 54.000 -0.356 0.000 0.840 43 D CB -0.513 39.972 40.800 -0.524 0.000 0.947 43 D HN 0.238 nan 8.370 nan 0.000 0.452 44 T N 0.785 115.330 114.554 -0.015 0.000 2.777 44 T HA -0.068 4.283 4.350 0.000 0.000 0.266 44 T C 2.024 176.738 174.700 0.024 0.000 1.040 44 T CA 0.674 62.919 62.100 0.242 0.000 1.141 44 T CB 0.052 69.228 68.868 0.513 0.000 0.868 44 T HN 0.137 nan 8.240 nan 0.000 0.444 45 R N 1.169 121.520 120.500 -0.248 0.000 2.083 45 R HA -0.060 4.281 4.340 0.000 0.000 0.237 45 R C 2.397 178.579 176.300 -0.197 0.000 1.137 45 R CA 1.376 57.229 56.100 -0.411 0.000 0.951 45 R CB -0.304 29.670 30.300 -0.543 0.000 0.851 45 R HN 0.344 nan 8.270 nan 0.000 0.434 46 N N 0.486 119.098 118.700 -0.148 0.000 2.120 46 N HA -0.186 4.554 4.740 0.000 0.000 0.188 46 N C 1.527 176.986 175.510 -0.085 0.000 1.024 46 N CA 1.075 54.062 53.050 -0.105 0.000 0.852 46 N CB -0.436 37.975 38.487 -0.128 0.000 1.003 46 N HN 0.121 nan 8.380 nan 0.000 0.424 47 F N 2.113 121.927 119.950 -0.228 0.000 2.069 47 F HA -0.181 4.347 4.527 0.000 0.000 0.298 47 F C 2.189 177.808 175.800 -0.303 0.000 1.113 47 F CA 1.104 58.988 58.000 -0.193 0.000 1.214 47 F CB -0.596 38.373 39.000 -0.053 0.000 0.978 47 F HN -0.219 nan 8.300 nan 0.000 0.474 48 V N 0.869 120.465 119.914 -0.529 0.000 2.287 48 V HA -0.362 3.758 4.120 0.000 0.000 0.248 48 V C 2.256 178.066 176.094 -0.473 0.000 1.053 48 V CA 2.299 64.065 62.300 -0.889 0.000 1.027 48 V CB -1.148 30.241 31.823 -0.724 0.000 0.646 48 V HN 0.477 nan 8.190 nan 0.000 0.447 49 N N 0.544 119.121 118.700 -0.206 0.000 2.104 49 N HA -0.245 4.495 4.740 0.000 0.000 0.190 49 N C 1.848 177.308 175.510 -0.084 0.000 1.024 49 N CA 1.931 54.968 53.050 -0.021 0.000 0.853 49 N CB -0.317 38.212 38.487 0.070 0.000 1.008 49 N HN 0.470 nan 8.380 nan 0.000 0.424 50 K N -0.318 119.994 120.400 -0.147 0.000 2.209 50 K HA -0.002 4.318 4.320 0.000 0.000 0.204 50 K C 0.536 177.045 176.600 -0.151 0.000 1.048 50 K CA 0.998 57.208 56.287 -0.129 0.000 0.940 50 K CB 0.017 32.446 32.500 -0.119 0.000 0.729 50 K HN 0.276 nan 8.250 nan 0.000 0.451 51 N N 0.326 118.877 118.700 -0.248 0.000 2.276 51 N HA 0.083 4.823 4.740 0.000 0.000 0.212 51 N C -0.118 175.378 175.510 -0.023 0.000 1.127 51 N CA 0.177 53.116 53.050 -0.186 0.000 0.834 51 N CB 0.405 38.706 38.487 -0.310 0.000 1.014 51 N HN 0.223 nan 8.380 nan 0.000 0.491 56 A N 0.947 123.796 122.820 0.049 0.000 2.546 56 A HA 0.224 4.544 4.320 0.000 0.000 0.243 56 A C 0.983 178.542 177.584 -0.041 0.000 1.063 56 A CA 0.700 52.702 52.037 -0.058 0.000 0.757 56 A CB 0.353 19.307 19.000 -0.076 0.000 0.991 56 A HN 0.234 nan 8.150 nan 0.000 0.503 57 K N 1.185 121.483 120.400 -0.171 0.000 2.477 57 K HA 0.155 4.475 4.320 0.000 0.000 0.208 57 K C -0.466 176.105 176.600 -0.049 0.000 1.117 57 K CA -0.027 56.286 56.287 0.043 0.000 1.039 57 K CB 0.541 33.109 32.500 0.114 0.000 0.937 57 K HN 0.714 nan 8.250 nan 0.000 0.570 58 N N 0.610 118.989 118.700 -0.534 0.000 2.260 58 N HA 0.371 5.111 4.740 0.000 0.000 0.293 58 N C -1.541 173.516 175.510 -0.755 0.000 1.058 58 N CA -0.402 52.515 53.050 -0.221 0.000 0.824 58 N CB 1.712 40.274 38.487 0.126 0.000 1.551 58 N HN -0.151 nan 8.380 nan 0.000 0.475 59 F N 1.545 121.487 119.950 -0.014 0.000 2.617 59 F HA 0.372 4.899 4.527 0.000 0.000 0.325 59 F C -2.145 173.431 175.800 -0.373 0.000 1.179 59 F CA -1.656 56.174 58.000 -0.284 0.000 0.965 59 F CB 2.206 41.150 39.000 -0.093 0.000 1.232 59 F HN 0.161 nan 8.300 nan 0.000 0.461 60 P HA 0.121 nan 4.420 nan 0.000 0.271 60 P C -0.652 176.562 177.300 -0.143 0.000 1.218 60 P CA -0.087 62.813 63.100 -0.334 0.000 0.780 60 P CB 1.717 33.182 31.700 -0.392 0.000 0.901 61 V N 4.547 124.391 119.914 -0.117 0.000 2.370 61 V HA 0.303 4.423 4.120 0.000 0.000 0.283 61 V C 0.417 176.428 176.094 -0.138 0.000 1.023 61 V CA -0.452 61.773 62.300 -0.126 0.000 0.857 61 V CB 1.035 32.792 31.823 -0.110 0.000 0.985 61 V HN 0.372 nan 8.190 nan 0.000 0.443 62 I N 5.502 125.981 120.570 -0.152 0.000 2.436 62 I HA 0.347 4.517 4.170 0.000 0.000 0.289 62 I C -0.285 175.705 176.117 -0.212 0.000 1.010 62 I CA -0.972 60.240 61.300 -0.147 0.000 1.098 62 I CB 1.729 39.682 38.000 -0.078 0.000 1.266 62 I HN 0.429 nan 8.210 nan 0.000 0.434 63 L N 7.363 128.427 121.223 -0.265 0.000 2.418 63 L HA 0.297 4.637 4.340 0.000 0.000 0.274 63 L C 0.123 176.899 176.870 -0.156 0.000 1.135 63 L CA 0.390 55.055 54.840 -0.292 0.000 0.870 63 L CB -0.047 41.806 42.059 -0.342 0.000 1.154 63 L HN 0.335 nan 8.230 nan 0.000 0.462 64 I N 5.923 126.415 120.570 -0.131 0.000 2.588 64 I HA 0.294 4.464 4.170 0.000 0.000 0.283 64 I C 1.424 177.511 176.117 -0.051 0.000 1.119 64 I CA 1.049 62.306 61.300 -0.073 0.000 1.419 64 I CB 0.488 38.449 38.000 -0.065 0.000 1.394 64 I HN 0.892 nan 8.210 nan 0.000 0.562 65 G N 4.482 113.265 108.800 -0.028 0.000 4.165 65 G HA2 -0.290 3.670 3.960 0.000 0.000 0.211 65 G HA3 -0.290 3.670 3.960 0.000 0.000 0.211 65 G C 0.871 175.764 174.900 -0.013 0.000 1.469 65 G CA 0.237 45.327 45.100 -0.016 0.000 0.964 65 G HN 0.605 nan 8.290 nan 0.000 0.613 66 E N 0.991 121.179 120.200 -0.021 0.000 2.274 66 E HA 0.047 4.397 4.350 0.000 0.000 0.194 66 E C 1.201 177.792 176.600 -0.015 0.000 0.996 66 E CA 0.505 56.899 56.400 -0.011 0.000 0.840 66 E CB -0.049 29.645 29.700 -0.008 0.000 0.772 66 E HN 0.529 nan 8.360 nan 0.000 0.491 67 N N 0.665 119.346 118.700 -0.031 0.000 2.740 67 N HA -0.184 4.556 4.740 0.000 0.000 0.248 67 N C -0.864 174.633 175.510 -0.022 0.000 1.062 67 N CA 0.602 53.639 53.050 -0.023 0.000 0.704 67 N CB -1.467 37.019 38.487 -0.001 0.000 0.968 67 N HN 0.402 nan 8.380 nan 0.000 0.547 68 I N -2.580 117.960 120.570 -0.050 0.000 2.460 68 I HA 0.504 4.674 4.170 0.000 0.000 0.298 68 I C 0.195 176.272 176.117 -0.067 0.000 0.989 68 I CA -1.226 60.053 61.300 -0.034 0.000 1.173 68 I CB 1.557 39.553 38.000 -0.007 0.000 1.338 68 I HN 0.090 nan 8.210 nan 0.000 0.456 69 L N 7.160 128.384 121.223 0.002 0.000 2.313 69 L HA 0.318 4.659 4.340 0.000 0.000 0.282 69 L C 0.740 177.646 176.870 0.060 0.000 1.092 69 L CA -0.397 54.459 54.840 0.028 0.000 0.831 69 L CB 1.445 43.570 42.059 0.109 0.000 1.159 69 L HN 0.795 nan 8.230 nan 0.000 0.442 70 V N 1.631 121.519 119.914 -0.045 0.000 3.605 70 V HA 0.712 4.832 4.120 0.000 0.000 0.284 70 V C 0.584 176.666 176.094 -0.021 0.000 1.386 70 V CA 0.585 62.874 62.300 -0.018 0.000 1.053 70 V CB -0.385 31.239 31.823 -0.332 0.000 0.857 70 V HN 0.929 nan 8.190 nan 0.000 0.436 71 G N 0.127 108.780 108.800 -0.246 0.000 2.323 71 G HA2 0.432 4.392 3.960 0.000 0.000 0.291 71 G HA3 0.432 4.392 3.960 0.000 0.000 0.291 71 G C -1.413 173.274 174.900 -0.354 0.000 1.278 71 G CA -0.177 44.475 45.100 -0.747 0.000 0.860 71 G HN 1.090 nan 8.290 nan 0.000 0.504 72 H N -1.107 117.699 119.070 -0.440 0.000 2.961 72 H HA 0.680 5.237 4.556 0.000 0.000 0.371 72 H C -1.445 173.889 175.328 0.011 0.000 1.190 72 H CA -0.961 55.028 56.048 -0.098 0.000 1.138 72 H CB 1.825 31.731 29.762 0.240 0.000 1.816 72 H HN 0.478 nan 8.280 nan 0.000 0.551 73 I N 2.928 123.648 120.570 0.251 0.000 2.385 73 I HA 0.149 4.320 4.170 0.000 0.000 0.294 73 I C 0.251 176.700 176.117 0.553 0.000 0.988 73 I CA -0.749 60.775 61.300 0.373 0.000 1.265 73 I CB 1.730 39.898 38.000 0.278 0.000 1.388 73 I HN 0.362 nan 8.210 nan 0.000 0.480 74 V N 7.457 127.689 119.914 0.530 0.000 2.394 74 V HA 0.393 4.514 4.120 0.000 0.000 0.282 74 V C -0.617 175.858 176.094 0.636 0.000 1.031 74 V CA -0.520 62.119 62.300 0.564 0.000 0.881 74 V CB 1.472 33.563 31.823 0.447 0.000 0.982 74 V HN 0.492 nan 8.190 nan 0.000 0.451 75 F N 6.051 126.303 119.950 0.504 0.000 2.689 75 F HA 0.680 5.207 4.527 0.000 0.000 0.332 75 F C -0.592 175.511 175.800 0.506 0.000 1.209 75 F CA -0.565 57.685 58.000 0.416 0.000 1.028 75 F CB 1.289 40.518 39.000 0.382 0.000 1.291 75 F HN 0.835 nan 8.300 nan 0.000 0.500 76 H N 1.779 120.830 119.070 -0.032 0.000 3.014 76 H HA 0.502 5.058 4.556 0.000 0.000 0.337 76 H C -1.497 173.359 175.328 -0.787 0.000 1.320 76 H CA -1.432 54.475 56.048 -0.234 0.000 1.128 76 H CB 0.994 30.742 29.762 -0.023 0.000 1.862 76 H HN 0.350 nan 8.280 nan 0.000 0.536 77 K N 0.576 120.434 120.400 -0.902 0.000 2.485 77 K HA -0.025 4.295 4.320 0.000 0.000 0.277 77 K C -0.724 175.770 176.600 -0.178 0.000 0.990 77 K CA 0.457 56.194 56.287 -0.918 0.000 0.994 77 K CB 0.362 32.575 32.500 -0.479 0.000 0.906 77 K HN 0.610 nan 8.250 nan 0.000 0.488 78 Y N 2.520 122.683 120.300 -0.228 0.000 2.736 78 Y HA 0.217 4.767 4.550 0.000 0.000 0.272 78 Y C -0.642 175.349 175.900 0.152 0.000 1.118 78 Y CA -0.221 57.888 58.100 0.015 0.000 1.248 78 Y CB 0.798 39.280 38.460 0.037 0.000 1.437 78 Y HN 0.507 nan 8.280 nan 0.000 0.481 79 F N 1.747 121.657 119.950 -0.066 0.000 2.671 79 F HA 0.585 5.113 4.527 0.000 0.000 0.332 79 F C 0.345 175.936 175.800 -0.348 0.000 1.189 79 F CA -0.723 57.190 58.000 -0.145 0.000 0.988 79 F CB 0.872 39.917 39.000 0.074 0.000 1.258 79 F HN 0.435 nan 8.300 nan 0.000 0.471 80 G N 5.763 114.338 108.800 -0.374 0.000 2.574 80 G HA2 -0.304 3.656 3.960 0.000 0.000 0.282 80 G HA3 -0.304 3.656 3.960 0.000 0.000 0.282 80 G C 0.454 175.145 174.900 -0.349 0.000 1.257 80 G CA 0.555 45.362 45.100 -0.488 0.000 0.956 80 G HN 0.707 nan 8.290 nan 0.000 0.560 81 E N 0.225 120.269 120.200 -0.261 0.000 2.526 81 E HA 0.180 4.530 4.350 0.000 0.000 0.208 81 E C 1.501 178.177 176.600 0.127 0.000 0.997 81 E CA 0.720 57.121 56.400 0.002 0.000 0.961 81 E CB 0.313 30.056 29.700 0.072 0.000 1.030 81 E HN 0.771 nan 8.360 nan 0.000 0.483 82 H N -1.779 117.388 119.070 0.161 0.000 2.595 82 H HA 0.242 4.798 4.556 0.000 0.000 0.265 82 H C 0.159 175.678 175.328 0.318 0.000 0.953 82 H CA 0.163 56.329 56.048 0.197 0.000 1.197 82 H CB 0.358 30.181 29.762 0.102 0.000 1.438 82 H HN -0.238 nan 8.280 nan 0.000 0.531 83 T N 1.008 115.709 114.554 0.244 0.000 2.840 83 T HA 0.334 4.684 4.350 0.000 0.000 0.287 83 T C -1.247 173.705 174.700 0.420 0.000 0.991 83 T CA -0.574 61.797 62.100 0.451 0.000 0.964 83 T CB 1.097 70.330 68.868 0.609 0.000 0.954 83 T HN 0.222 nan 8.240 nan 0.000 0.438 84 Y N 1.239 121.581 120.300 0.069 0.000 2.567 84 Y HA 0.538 5.088 4.550 0.000 0.000 0.333 84 Y C 0.637 176.454 175.900 -0.138 0.000 1.106 84 Y CA -1.158 56.864 58.100 -0.131 0.000 1.157 84 Y CB 1.560 39.705 38.460 -0.525 0.000 1.277 84 Y HN 0.530 nan 8.280 nan 0.000 0.490 85 E N 2.313 122.392 120.200 -0.201 0.000 2.183 85 E HA 0.467 4.818 4.350 0.000 0.000 0.271 85 E C -1.708 174.841 176.600 -0.084 0.000 0.919 85 E CA -0.611 55.627 56.400 -0.270 0.000 0.781 85 E CB 1.566 31.018 29.700 -0.413 0.000 1.140 85 E HN 0.580 nan 8.360 nan 0.000 0.402 86 I N 3.255 123.886 120.570 0.102 0.000 2.603 86 I HA 0.753 4.923 4.170 0.000 0.000 0.300 86 I C -0.266 175.905 176.117 0.090 0.000 1.017 86 I CA -0.304 61.177 61.300 0.302 0.000 1.098 86 I CB 1.637 39.882 38.000 0.407 0.000 1.279 86 I HN 0.703 nan 8.210 nan 0.000 0.437 87 G N 4.433 113.319 108.800 0.144 0.000 2.682 87 G HA2 0.643 4.603 3.960 0.000 0.000 0.303 87 G HA3 0.643 4.603 3.960 0.000 0.000 0.303 87 G C -2.508 172.476 174.900 0.140 0.000 1.341 87 G CA -0.542 44.422 45.100 -0.227 0.000 0.784 87 G HN 0.838 nan 8.290 nan 0.000 0.497 88 W N -1.983 119.385 121.300 0.114 0.000 3.298 88 W HA 0.656 5.316 4.660 0.000 0.000 0.302 88 W C -1.788 174.699 176.519 -0.053 0.000 1.255 88 W CA -1.320 56.055 57.345 0.049 0.000 1.196 88 W CB 0.993 30.606 29.460 0.255 0.000 1.364 88 W HN 0.533 nan 8.180 nan 0.000 0.566 89 V N 2.347 122.176 119.914 -0.142 0.000 2.623 89 V HA 0.617 4.738 4.120 0.000 0.000 0.304 89 V C -1.219 174.573 176.094 -0.502 0.000 1.054 89 V CA -0.677 61.503 62.300 -0.199 0.000 0.882 89 V CB 1.210 32.879 31.823 -0.257 0.000 1.002 89 V HN 0.527 nan 8.190 nan 0.000 0.424 90 F N 1.867 121.642 119.950 -0.292 0.000 2.561 90 F HA 0.505 5.032 4.527 0.000 0.000 0.321 90 F C 0.553 176.084 175.800 -0.447 0.000 1.065 90 F CA -0.788 56.985 58.000 -0.378 0.000 0.934 90 F CB 1.672 40.642 39.000 -0.050 0.000 1.215 90 F HN 0.452 nan 8.300 nan 0.000 0.471 91 N N 3.971 122.561 118.700 -0.182 0.000 2.452 91 N HA 0.089 4.830 4.740 0.000 0.000 0.266 91 N C -1.762 173.868 175.510 0.199 0.000 1.209 91 N CA -1.422 51.692 53.050 0.108 0.000 0.929 91 N CB 1.127 39.843 38.487 0.381 0.000 1.063 91 N HN 0.211 nan 8.380 nan 0.000 0.472 92 P HA -0.093 nan 4.420 nan 0.000 0.225 92 P C 0.738 178.054 177.300 0.026 0.000 1.148 92 P CA 0.934 64.094 63.100 0.100 0.000 0.779 92 P CB 0.429 32.141 31.700 0.020 0.000 0.780 93 K N -0.615 119.706 120.400 -0.131 0.000 2.127 93 K HA -0.168 4.152 4.320 0.000 0.000 0.208 93 K C 1.099 177.465 176.600 -0.391 0.000 1.047 93 K CA 1.502 57.560 56.287 -0.383 0.000 0.927 93 K CB -0.473 31.522 32.500 -0.841 0.000 0.716 93 K HN 0.280 nan 8.250 nan 0.000 0.450 94 Y N -1.347 119.040 120.300 0.145 0.000 2.571 94 Y HA 0.105 4.655 4.550 0.000 0.000 0.275 94 Y C 1.160 177.040 175.900 -0.034 0.000 1.179 94 Y CA -0.889 57.259 58.100 0.080 0.000 1.242 94 Y CB -0.310 38.302 38.460 0.253 0.000 1.126 94 Y HN -0.020 nan 8.280 nan 0.000 0.524 95 F N 1.884 121.823 119.950 -0.018 0.000 2.087 95 F HA -0.318 4.210 4.527 0.000 0.000 0.299 95 F C 1.625 177.345 175.800 -0.134 0.000 1.100 95 F CA 1.901 59.859 58.000 -0.069 0.000 1.226 95 F CB -0.194 38.769 39.000 -0.061 0.000 0.983 95 F HN 0.051 nan 8.300 nan 0.000 0.479 96 N N 0.158 118.750 118.700 -0.180 0.000 2.515 96 N HA -0.073 4.668 4.740 0.000 0.000 0.185 96 N C 1.351 176.650 175.510 -0.352 0.000 1.109 96 N CA 0.497 53.381 53.050 -0.277 0.000 0.903 96 N CB -0.190 38.243 38.487 -0.090 0.000 0.969 96 N HN 0.294 nan 8.380 nan 0.000 0.450 97 K N -0.294 119.842 120.400 -0.440 0.000 2.418 97 K HA 0.146 4.466 4.320 0.000 0.000 0.195 97 K C 0.904 177.092 176.600 -0.687 0.000 1.035 97 K CA 0.292 56.200 56.287 -0.631 0.000 1.003 97 K CB -0.131 31.688 32.500 -1.135 0.000 0.793 97 K HN 0.162 nan 8.250 nan 0.000 0.494 98 G N 1.826 110.260 108.800 -0.610 0.000 2.221 98 G HA2 -0.291 3.670 3.960 0.000 0.000 0.265 98 G HA3 -0.291 3.670 3.960 0.000 0.000 0.265 98 G C 0.418 175.045 174.900 -0.455 0.000 1.041 98 G CA 0.412 45.208 45.100 -0.507 0.000 0.807 98 G HN 0.206 nan 8.290 nan 0.000 0.502 99 Y N -0.405 119.623 120.300 -0.453 0.000 2.293 99 Y HA 0.174 4.725 4.550 0.000 0.000 0.291 99 Y C 2.989 178.424 175.900 -0.775 0.000 1.137 99 Y CA 1.288 59.096 58.100 -0.488 0.000 1.202 99 Y CB -0.893 37.361 38.460 -0.343 0.000 0.990 99 Y HN 0.438 nan 8.280 nan 0.000 0.537 100 A N 0.178 122.351 122.820 -1.078 0.000 1.883 100 A HA -0.233 4.088 4.320 0.000 0.000 0.217 100 A C 2.521 179.583 177.584 -0.869 0.000 1.186 100 A CA 2.473 53.733 52.037 -1.296 0.000 0.624 100 A CB -1.208 17.026 19.000 -1.276 0.000 0.822 100 A HN 0.487 nan 8.150 nan 0.000 0.444 101 S N -0.292 115.010 115.700 -0.663 0.000 2.368 101 S HA -0.225 4.245 4.470 0.000 0.000 0.225 101 S C 1.911 176.294 174.600 -0.360 0.000 1.030 101 S CA 1.494 59.395 58.200 -0.498 0.000 0.999 101 S CB -0.487 62.489 63.200 -0.373 0.000 0.844 101 S HN 0.699 nan 8.310 nan 0.000 0.459 102 E N 1.845 121.868 120.200 -0.295 0.000 2.031 102 E HA -0.135 4.215 4.350 0.000 0.000 0.193 102 E C 2.225 178.707 176.600 -0.196 0.000 0.994 102 E CA 1.122 57.404 56.400 -0.197 0.000 0.800 102 E CB -0.567 29.060 29.700 -0.123 0.000 0.752 102 E HN 0.646 nan 8.360 nan 0.000 0.447 103 A N 1.158 123.859 122.820 -0.197 0.000 1.902 103 A HA -0.104 4.216 4.320 0.000 0.000 0.217 103 A C 2.406 179.875 177.584 -0.192 0.000 1.181 103 A CA 1.958 53.910 52.037 -0.143 0.000 0.623 103 A CB -0.855 18.164 19.000 0.032 0.000 0.818 103 A HN 0.439 nan 8.150 nan 0.000 0.443 104 A N -0.898 121.744 122.820 -0.296 0.000 1.902 104 A HA -0.214 4.106 4.320 0.000 0.000 0.217 104 A C 2.209 179.664 177.584 -0.215 0.000 1.181 104 A CA 1.819 53.681 52.037 -0.291 0.000 0.623 104 A CB -0.626 18.007 19.000 -0.611 0.000 0.818 104 A HN 0.657 nan 8.150 nan 0.000 0.443 105 Q N -0.569 119.103 119.800 -0.213 0.000 2.096 105 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 105 Q C 2.133 178.055 176.000 -0.128 0.000 0.982 105 Q CA 1.676 57.394 55.803 -0.142 0.000 0.850 105 Q CB -0.336 28.323 28.738 -0.132 0.000 0.901 105 Q HN 0.614 nan 8.270 nan 0.000 0.422 106 A N -0.350 122.379 122.820 -0.153 0.000 1.969 106 A HA -0.127 4.193 4.320 0.000 0.000 0.218 106 A C 2.131 179.606 177.584 -0.181 0.000 1.169 106 A CA 1.689 53.637 52.037 -0.147 0.000 0.635 106 A CB -0.647 18.254 19.000 -0.166 0.000 0.810 106 A HN 0.467 nan 8.150 nan 0.000 0.445 107 T N 0.538 114.938 114.554 -0.256 0.000 2.777 107 T HA -0.040 4.310 4.350 0.000 0.000 0.266 107 T C 1.814 176.260 174.700 -0.423 0.000 1.040 107 T CA 1.277 63.129 62.100 -0.414 0.000 1.141 107 T CB -0.358 68.198 68.868 -0.520 0.000 0.868 107 T HN 0.371 nan 8.240 nan 0.000 0.444 108 L N 0.798 121.840 121.223 -0.302 0.000 2.012 108 L HA -0.154 4.186 4.340 0.000 0.000 0.210 108 L C 2.770 179.503 176.870 -0.228 0.000 1.073 108 L CA 1.521 56.173 54.840 -0.313 0.000 0.748 108 L CB -0.547 41.455 42.059 -0.095 0.000 0.891 108 L HN 0.224 nan 8.230 nan 0.000 0.431 109 K N -0.463 119.895 120.400 -0.070 0.000 2.032 109 K HA -0.272 4.048 4.320 0.000 0.000 0.209 109 K C 2.313 178.912 176.600 -0.001 0.000 1.048 109 K CA 1.891 58.190 56.287 0.019 0.000 0.927 109 K CB -0.328 32.176 32.500 0.008 0.000 0.712 109 K HN 0.129 nan 8.250 nan 0.000 0.441 110 Y N 0.751 120.949 120.300 -0.170 0.000 2.128 110 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 110 Y C 2.125 177.934 175.900 -0.151 0.000 1.154 110 Y CA 2.051 60.053 58.100 -0.163 0.000 1.149 110 Y CB -0.798 37.524 38.460 -0.231 0.000 0.976 110 Y HN 0.174 nan 8.280 nan 0.000 0.505 111 G N -0.661 108.037 108.800 -0.171 0.000 2.440 111 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 111 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 111 G C 1.394 176.174 174.900 -0.200 0.000 1.154 111 G CA 1.205 46.178 45.100 -0.211 0.000 0.767 111 G HN 0.399 nan 8.290 nan 0.000 0.552 112 F N 0.569 120.492 119.950 -0.044 0.000 2.179 112 F HA 0.244 4.771 4.527 0.000 0.000 0.292 112 F C 2.496 178.251 175.800 -0.074 0.000 1.089 112 F CA 1.036 59.014 58.000 -0.037 0.000 1.295 112 F CB -0.503 38.488 39.000 -0.015 0.000 1.041 112 F HN 0.083 nan 8.300 nan 0.000 0.487 113 K N -0.091 120.360 120.400 0.086 0.000 2.044 113 K HA -0.096 4.224 4.320 0.000 0.000 0.204 113 K C 1.898 178.443 176.600 -0.091 0.000 1.049 113 K CA 1.268 57.558 56.287 0.005 0.000 0.945 113 K CB 0.143 32.642 32.500 -0.001 0.000 0.724 113 K HN 0.004 nan 8.250 nan 0.000 0.440 114 E N -0.017 120.032 120.200 -0.251 0.000 2.127 114 E HA -0.006 4.345 4.350 0.000 0.000 0.191 114 E C 1.839 178.236 176.600 -0.338 0.000 0.964 114 E CA 0.910 57.086 56.400 -0.373 0.000 0.832 114 E CB 0.095 29.356 29.700 -0.733 0.000 0.790 114 E HN 0.360 nan 8.360 nan 0.000 0.465 115 M N 0.434 119.811 119.600 -0.373 0.000 2.556 115 M HA 0.079 4.559 4.480 0.000 0.000 0.245 115 M C -0.091 176.158 176.300 -0.085 0.000 1.128 115 M CA 0.249 55.415 55.300 -0.224 0.000 1.069 115 M CB 0.302 32.755 32.600 -0.245 0.000 1.469 115 M HN -0.202 nan 8.290 nan 0.000 0.494 116 K N 1.299 121.680 120.400 -0.031 0.000 3.071 116 K HA -0.154 4.166 4.320 0.000 0.000 0.265 116 K C -0.601 176.076 176.600 0.129 0.000 1.060 116 K CA 0.552 56.875 56.287 0.059 0.000 0.767 116 K CB -2.471 30.050 32.500 0.035 0.000 1.241 116 K HN 0.440 nan 8.250 nan 0.000 0.486 117 L N -0.059 121.260 121.223 0.160 0.000 2.473 117 L HA 0.008 4.348 4.340 0.000 0.000 0.268 117 L C 2.121 179.250 176.870 0.432 0.000 1.215 117 L CA -0.017 54.978 54.840 0.258 0.000 0.823 117 L CB 0.207 42.352 42.059 0.142 0.000 1.099 117 L HN 0.218 nan 8.230 nan 0.000 0.483 118 H N 1.194 120.459 119.070 0.326 0.000 2.431 118 H HA 0.215 4.771 4.556 0.000 0.000 0.295 118 H C 0.330 175.869 175.328 0.352 0.000 1.038 118 H CA 0.641 56.844 56.048 0.258 0.000 1.360 118 H CB 0.486 30.363 29.762 0.191 0.000 1.433 118 H HN 0.528 nan 8.280 nan 0.000 0.536 119 R N -0.088 120.625 120.500 0.356 0.000 2.629 119 R HA 0.438 4.778 4.340 0.000 0.000 0.266 119 R C -2.018 174.519 176.300 0.395 0.000 1.051 119 R CA -0.599 55.681 56.100 0.300 0.000 0.895 119 R CB 1.201 31.606 30.300 0.176 0.000 1.246 119 R HN 0.182 nan 8.270 nan 0.000 0.459 120 I N 5.240 126.022 120.570 0.353 0.000 2.533 120 I HA 0.439 4.609 4.170 0.000 0.000 0.290 120 I C -0.553 175.650 176.117 0.143 0.000 1.056 120 I CA -1.096 60.337 61.300 0.222 0.000 1.057 120 I CB 2.053 40.134 38.000 0.135 0.000 1.240 120 I HN 0.583 nan 8.210 nan 0.000 0.423 121 I N 3.613 124.178 120.570 -0.007 0.000 2.797 121 I HA 1.029 5.199 4.170 0.000 0.000 0.307 121 I C -0.566 175.411 176.117 -0.233 0.000 1.033 121 I CA -0.329 60.847 61.300 -0.206 0.000 1.071 121 I CB 2.104 39.803 38.000 -0.501 0.000 1.255 121 I HN 0.564 nan 8.210 nan 0.000 0.445 122 A N 2.060 124.727 122.820 -0.255 0.000 2.587 122 A HA 0.933 5.253 4.320 0.000 0.000 0.293 122 A C -0.584 176.899 177.584 -0.167 0.000 1.087 122 A CA -0.064 51.859 52.037 -0.190 0.000 0.692 122 A CB 1.374 20.316 19.000 -0.096 0.000 1.291 122 A HN 1.130 nan 8.150 nan 0.000 0.407 123 T N -2.139 112.360 114.554 -0.093 0.000 2.906 123 T HA 0.795 5.145 4.350 0.000 0.000 0.295 123 T C -0.229 174.493 174.700 0.037 0.000 1.075 123 T CA -0.155 61.979 62.100 0.057 0.000 1.005 123 T CB 0.742 69.685 68.868 0.125 0.000 1.136 123 T HN 2.390 nan 8.240 nan 0.000 0.498 124 C N 0.343 119.709 119.300 0.110 0.000 3.306 124 C HA 0.784 5.244 4.460 0.000 0.000 0.335 124 C C -1.183 173.781 174.990 -0.042 0.000 1.382 124 C CA -1.034 57.981 59.018 -0.005 0.000 1.254 124 C CB 0.611 28.322 27.740 -0.049 0.000 1.555 124 C HN 0.954 nan 8.230 nan 0.000 0.463 125 Q N 1.497 121.158 119.800 -0.233 0.000 2.327 125 Q HA 0.373 4.714 4.340 0.000 0.000 0.254 125 Q C -1.781 173.994 176.000 -0.375 0.000 0.952 125 Q CA -1.534 54.081 55.803 -0.314 0.000 0.884 125 Q CB 1.073 29.532 28.738 -0.465 0.000 1.224 125 Q HN 0.553 nan 8.270 nan 0.000 0.422 126 P HA -0.175 nan 4.420 nan 0.000 0.218 126 P C -0.044 177.181 177.300 -0.124 0.000 1.146 126 P CA 1.149 63.837 63.100 -0.686 0.000 0.813 126 P CB 0.435 31.624 31.700 -0.851 0.000 0.778 127 E N -1.478 118.625 120.200 -0.162 0.000 2.347 127 E HA -0.079 4.272 4.350 0.000 0.000 0.196 127 E C 0.908 177.487 176.600 -0.034 0.000 1.008 127 E CA 0.441 56.809 56.400 -0.052 0.000 0.852 127 E CB -0.951 28.721 29.700 -0.046 0.000 0.783 127 E HN 0.116 nan 8.360 nan 0.000 0.505 128 N N 0.846 119.427 118.700 -0.199 0.000 3.245 128 N HA 0.023 4.764 4.740 0.000 0.000 0.296 128 N C -0.029 175.383 175.510 -0.163 0.000 1.254 128 N CA 0.148 53.048 53.050 -0.250 0.000 1.190 128 N CB -0.049 38.053 38.487 -0.642 0.000 1.460 128 N HN -0.040 nan 8.380 nan 0.000 0.538 129 T N 0.627 115.067 114.554 -0.191 0.000 2.665 129 T HA -0.116 4.234 4.350 0.000 0.000 0.268 129 T C -0.934 173.445 174.700 -0.534 0.000 1.035 129 T CA 1.234 63.005 62.100 -0.549 0.000 1.151 129 T CB -0.848 67.876 68.868 -0.240 0.000 0.862 129 T HN 0.427 nan 8.240 nan 0.000 0.438 130 P HA -0.025 nan 4.420 nan 0.000 0.218 130 P C 1.811 179.084 177.300 -0.046 0.000 1.149 130 P CA 0.949 64.024 63.100 -0.041 0.000 0.817 130 P CB -0.161 31.670 31.700 0.218 0.000 0.785 131 S N -0.513 115.163 115.700 -0.040 0.000 2.345 131 S HA -0.173 4.297 4.470 0.000 0.000 0.220 131 S C 2.035 176.664 174.600 0.048 0.000 1.031 131 S CA 1.300 59.550 58.200 0.083 0.000 0.996 131 S CB -1.091 62.078 63.200 -0.052 0.000 0.882 131 S HN 0.225 nan 8.310 nan 0.000 0.445 132 Y N 0.825 121.098 120.300 -0.045 0.000 2.439 132 Y HA 0.292 4.842 4.550 0.000 0.000 0.292 132 Y C 2.142 177.938 175.900 -0.173 0.000 1.130 132 Y CA 0.516 58.486 58.100 -0.217 0.000 1.254 132 Y CB -0.628 37.777 38.460 -0.092 0.000 1.000 132 Y HN 0.087 nan 8.280 nan 0.000 0.554 133 R N 0.627 120.961 120.500 -0.276 0.000 2.096 133 R HA -0.089 4.251 4.340 0.000 0.000 0.235 133 R C 2.183 178.422 176.300 -0.101 0.000 1.127 133 R CA 1.522 57.533 56.100 -0.148 0.000 0.968 133 R CB -0.591 29.584 30.300 -0.208 0.000 0.861 133 R HN 0.366 nan 8.270 nan 0.000 0.440 134 V N 1.490 121.353 119.914 -0.085 0.000 2.295 134 V HA -0.282 3.838 4.120 0.000 0.000 0.246 134 V C 2.382 178.431 176.094 -0.076 0.000 1.049 134 V CA 1.802 64.028 62.300 -0.123 0.000 1.024 134 V CB -0.390 31.328 31.823 -0.176 0.000 0.648 134 V HN 0.311 nan 8.190 nan 0.000 0.447 135 M N -0.560 119.039 119.600 -0.002 0.000 2.108 135 M HA -0.239 4.241 4.480 0.000 0.000 0.261 135 M C 2.182 178.429 176.300 -0.088 0.000 1.066 135 M CA 2.014 57.267 55.300 -0.079 0.000 1.107 135 M CB -0.536 31.781 32.600 -0.471 0.000 1.356 135 M HN 0.383 nan 8.290 nan 0.000 0.406 136 E N 0.013 120.165 120.200 -0.081 0.000 2.072 136 E HA -0.177 4.173 4.350 0.000 0.000 0.190 136 E C 2.005 178.608 176.600 0.005 0.000 0.982 136 E CA 0.856 57.275 56.400 0.032 0.000 0.803 136 E CB -0.125 29.629 29.700 0.090 0.000 0.755 136 E HN 0.400 nan 8.360 nan 0.000 0.453 137 K N 1.428 121.804 120.400 -0.041 0.000 2.097 137 K HA -0.136 4.184 4.320 0.000 0.000 0.206 137 K C 2.075 178.637 176.600 -0.062 0.000 1.049 137 K CA 1.241 57.489 56.287 -0.065 0.000 0.933 137 K CB -0.130 32.301 32.500 -0.115 0.000 0.717 137 K HN 0.251 nan 8.250 nan 0.000 0.442 138 I N -3.568 116.964 120.570 -0.063 0.000 3.735 138 I HA 0.250 4.420 4.170 0.000 0.000 0.310 138 I C 0.676 176.801 176.117 0.013 0.000 1.270 138 I CA 0.638 61.909 61.300 -0.048 0.000 1.207 138 I CB 0.246 38.195 38.000 -0.085 0.000 1.013 138 I HN 0.273 nan 8.210 nan 0.000 0.452 139 G N 1.487 110.306 108.800 0.031 0.000 2.159 139 G HA2 -0.210 3.750 3.960 0.000 0.000 0.227 139 G HA3 -0.210 3.750 3.960 0.000 0.000 0.227 139 G C 0.091 175.052 174.900 0.102 0.000 0.986 139 G CA -0.051 45.083 45.100 0.057 0.000 0.651 139 G HN 0.389 nan 8.290 nan 0.000 0.523 140 M N 0.414 120.096 119.600 0.137 0.000 2.242 140 M HA 0.456 4.936 4.480 0.000 0.000 0.344 140 M C 0.892 177.368 176.300 0.294 0.000 1.140 140 M CA 0.144 55.578 55.300 0.223 0.000 1.160 140 M CB 0.699 33.453 32.600 0.257 0.000 1.491 140 M HN 0.135 nan 8.290 nan 0.000 0.459 141 R N 1.050 121.692 120.500 0.236 0.000 2.407 141 R HA 0.391 4.731 4.340 0.000 0.000 0.303 141 R C -0.315 175.921 176.300 -0.107 0.000 0.981 141 R CA -0.799 55.367 56.100 0.109 0.000 0.905 141 R CB 1.368 31.694 30.300 0.044 0.000 1.099 141 R HN 0.560 nan 8.270 nan 0.000 0.459 142 R N 2.412 122.636 120.500 -0.460 0.000 2.343 142 R HA -0.025 4.315 4.340 0.000 0.000 0.326 142 R C 0.009 176.058 176.300 -0.418 0.000 1.055 142 R CA 0.372 55.894 56.100 -0.963 0.000 0.961 142 R CB 0.474 30.129 30.300 -1.074 0.000 0.978 142 R HN 0.729 nan 8.270 nan 0.000 0.443 143 E N 2.154 122.208 120.200 -0.243 0.000 2.389 143 E HA 0.133 4.483 4.350 0.000 0.000 0.199 143 E C 0.385 176.886 176.600 -0.164 0.000 0.978 143 E CA 0.107 56.449 56.400 -0.097 0.000 0.912 143 E CB 1.053 30.791 29.700 0.064 0.000 0.907 143 E HN 0.749 nan 8.360 nan 0.000 0.494 144 G N 0.271 108.922 108.800 -0.248 0.000 2.696 144 G HA2 0.361 4.321 3.960 0.000 0.000 0.295 144 G HA3 0.361 4.321 3.960 0.000 0.000 0.295 144 G C -2.157 172.467 174.900 -0.460 0.000 1.398 144 G CA -0.433 44.351 45.100 -0.527 0.000 0.920 144 G HN -0.005 nan 8.290 nan 0.000 0.492 145 Y N 1.758 121.663 120.300 -0.658 0.000 2.373 145 Y HA 0.645 5.195 4.550 0.000 0.000 0.327 145 Y C -1.858 173.848 175.900 -0.323 0.000 1.036 145 Y CA -2.774 55.152 58.100 -0.291 0.000 1.265 145 Y CB 0.611 39.050 38.460 -0.034 0.000 1.108 145 Y HN 0.326 nan 8.280 nan 0.000 0.471 146 F N 4.663 124.799 119.950 0.309 0.000 2.415 146 F HA 0.528 5.055 4.527 0.000 0.000 0.348 146 F C 0.241 176.086 175.800 0.075 0.000 1.119 146 F CA -0.915 57.154 58.000 0.114 0.000 1.069 146 F CB 1.304 40.385 39.000 0.136 0.000 1.124 146 F HN 0.188 nan 8.300 nan 0.000 0.472 147 K N 3.035 123.507 120.400 0.120 0.000 2.183 147 K HA 0.320 4.640 4.320 0.000 0.000 0.274 147 K C -0.055 176.593 176.600 0.080 0.000 1.009 147 K CA -0.846 55.459 56.287 0.031 0.000 0.888 147 K CB 1.010 33.441 32.500 -0.116 0.000 1.078 147 K HN 0.513 nan 8.250 nan 0.000 0.459 148 K N 0.602 121.095 120.400 0.156 0.000 3.148 148 K HA -0.224 4.096 4.320 0.000 0.000 0.267 148 K C 0.671 177.352 176.600 0.134 0.000 0.996 148 K CA 0.616 57.016 56.287 0.188 0.000 0.737 148 K CB -2.122 30.388 32.500 0.017 0.000 1.308 148 K HN 0.902 nan 8.250 nan 0.000 0.470 149 C N -1.783 117.677 119.300 0.267 0.000 2.791 149 C HA 0.306 4.766 4.460 0.000 0.000 0.288 149 C C 0.780 175.997 174.990 0.380 0.000 1.271 149 C CA -0.691 58.454 59.018 0.212 0.000 1.726 149 C CB 0.027 27.881 27.740 0.190 0.000 2.145 149 C HN 0.332 nan 8.230 nan 0.000 0.572 150 I N 3.391 124.260 120.570 0.498 0.000 2.355 150 I HA 0.431 4.601 4.170 0.000 0.000 0.288 150 I C -2.533 173.756 176.117 0.287 0.000 0.999 150 I CA -3.136 58.397 61.300 0.388 0.000 1.163 150 I CB 1.076 39.275 38.000 0.331 0.000 1.316 150 I HN 0.054 nan 8.210 nan 0.000 0.454 151 P HA 0.167 nan 4.420 nan 0.000 0.282 151 P C -0.670 176.367 177.300 -0.437 0.000 1.262 151 P CA 0.140 62.893 63.100 -0.577 0.000 0.773 151 P CB 0.769 32.042 31.700 -0.712 0.000 0.879 152 H N 3.082 121.734 119.070 -0.697 0.000 2.991 152 H HA 0.327 4.884 4.556 0.000 0.000 0.304 152 H C 1.067 176.047 175.328 -0.580 0.000 1.040 152 H CA 0.567 56.134 56.048 -0.801 0.000 1.410 152 H CB 0.847 29.595 29.762 -1.691 0.000 1.529 152 H HN 0.766 nan 8.280 nan 0.000 0.509 153 G N 5.352 113.819 108.800 -0.554 0.000 2.665 153 G HA2 -0.419 3.541 3.960 0.000 0.000 0.326 153 G HA3 -0.419 3.541 3.960 0.000 0.000 0.326 153 G C 0.807 175.540 174.900 -0.278 0.000 1.231 153 G CA 0.622 45.521 45.100 -0.336 0.000 0.992 153 G HN 0.663 nan 8.290 nan 0.000 0.549 154 N N 2.814 121.411 118.700 -0.172 0.000 2.268 154 N HA 0.177 4.917 4.740 0.000 0.000 0.204 154 N C 0.433 175.856 175.510 -0.145 0.000 1.124 154 N CA 0.708 53.671 53.050 -0.145 0.000 0.838 154 N CB 0.694 39.146 38.487 -0.058 0.000 0.994 154 N HN 0.691 nan 8.380 nan 0.000 0.489 155 E N -0.820 119.257 120.200 -0.205 0.000 2.410 155 E HA 0.373 4.723 4.350 0.000 0.000 0.269 155 E C -1.159 175.266 176.600 -0.292 0.000 0.937 155 E CA -0.723 55.625 56.400 -0.087 0.000 0.793 155 E CB 1.615 31.417 29.700 0.169 0.000 1.314 155 E HN 0.021 nan 8.360 nan 0.000 0.447 156 W N 0.851 122.252 121.300 0.168 0.000 2.587 156 W HA 0.361 5.021 4.660 0.000 0.000 0.324 156 W C -0.892 175.871 176.519 0.405 0.000 1.040 156 W CA -0.487 56.965 57.345 0.179 0.000 1.222 156 W CB 0.970 30.512 29.460 0.137 0.000 1.381 156 W HN 0.350 nan 8.180 nan 0.000 0.483 157 W N 2.582 124.077 121.300 0.325 0.000 2.578 157 W HA 0.322 4.983 4.660 0.000 0.000 0.353 157 W C 0.069 176.726 176.519 0.231 0.000 1.088 157 W CA -1.102 56.375 57.345 0.221 0.000 1.235 157 W CB 0.722 30.276 29.460 0.158 0.000 1.362 157 W HN 0.170 nan 8.180 nan 0.000 0.592 158 D N 0.721 121.340 120.400 0.365 0.000 2.387 158 D HA 0.334 4.974 4.640 0.000 0.000 0.251 158 D C -0.716 175.735 176.300 0.253 0.000 1.141 158 D CA -0.214 53.958 54.000 0.285 0.000 0.987 158 D CB 1.026 41.967 40.800 0.235 0.000 1.116 158 D HN 0.224 nan 8.370 nan 0.000 0.491 159 E N -0.126 120.249 120.200 0.291 0.000 2.278 159 E HA 0.188 4.538 4.350 0.000 0.000 0.272 159 E C -1.045 175.711 176.600 0.260 0.000 0.890 159 E CA -0.686 55.882 56.400 0.279 0.000 0.770 159 E CB 1.413 31.398 29.700 0.475 0.000 1.212 159 E HN 0.248 nan 8.360 nan 0.000 0.415 160 Y N 1.230 121.599 120.300 0.114 0.000 2.299 160 Y HA 0.233 4.783 4.550 0.000 0.000 0.326 160 Y C -0.366 175.644 175.900 0.185 0.000 1.164 160 Y CA -0.566 57.542 58.100 0.014 0.000 1.234 160 Y CB 0.538 38.986 38.460 -0.019 0.000 1.219 160 Y HN 0.455 nan 8.280 nan 0.000 0.497 161 Y N 3.329 123.683 120.300 0.090 0.000 2.331 161 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 161 Y C -1.724 174.145 175.900 -0.051 0.000 0.960 161 Y CA -1.082 57.100 58.100 0.136 0.000 1.130 161 Y CB 0.684 39.267 38.460 0.206 0.000 1.164 161 Y HN 0.558 nan 8.280 nan 0.000 0.458 162 Y N 3.730 124.004 120.300 -0.045 0.000 2.446 162 Y HA 0.821 5.371 4.550 0.000 0.000 0.338 162 Y C -0.153 175.726 175.900 -0.034 0.000 1.055 162 Y CA -0.561 57.543 58.100 0.008 0.000 1.101 162 Y CB 2.161 40.627 38.460 0.009 0.000 1.221 162 Y HN 0.700 nan 8.280 nan 0.000 0.460 163 A N 2.923 125.872 122.820 0.215 0.000 2.556 163 A HA 0.841 5.161 4.320 0.000 0.000 0.294 163 A C -1.909 175.791 177.584 0.193 0.000 1.091 163 A CA -0.726 51.425 52.037 0.190 0.000 0.704 163 A CB 1.668 20.814 19.000 0.244 0.000 1.300 163 A HN 0.750 nan 8.150 nan 0.000 0.406 164 I N 0.882 121.577 120.570 0.208 0.000 2.692 164 I HA 0.554 4.724 4.170 0.000 0.000 0.293 164 I C -1.737 174.498 176.117 0.197 0.000 1.200 164 I CA -0.894 60.527 61.300 0.202 0.000 1.036 164 I CB 1.608 39.766 38.000 0.262 0.000 1.258 164 I HN 0.664 nan 8.210 nan 0.000 0.421 165 L N 5.979 127.187 121.223 -0.025 0.000 2.344 165 L HA 0.400 4.740 4.340 0.000 0.000 0.272 165 L C 1.436 177.888 176.870 -0.697 0.000 1.035 165 L CA -0.417 54.264 54.840 -0.265 0.000 0.807 165 L CB 1.373 43.295 42.059 -0.229 0.000 1.237 165 L HN 0.661 nan 8.230 nan 0.000 0.442 166 E N 1.952 121.558 120.200 -0.990 0.000 2.118 166 E HA -0.249 4.101 4.350 0.000 0.000 0.195 166 E C 1.428 177.665 176.600 -0.605 0.000 0.992 166 E CA 1.998 57.627 56.400 -1.285 0.000 0.804 166 E CB 0.248 29.596 29.700 -0.587 0.000 0.741 166 E HN 0.811 nan 8.360 nan 0.000 0.458 167 E N 0.289 120.286 120.200 -0.338 0.000 2.338 167 E HA -0.097 4.253 4.350 0.000 0.000 0.197 167 E C 0.457 176.963 176.600 -0.157 0.000 1.007 167 E CA 0.361 56.655 56.400 -0.178 0.000 0.849 167 E CB -0.069 29.578 29.700 -0.090 0.000 0.774 167 E HN 0.283 nan 8.360 nan 0.000 0.506 168 E N 0.000 120.082 120.200 -0.196 0.000 2.725 168 E HA 0.000 4.350 4.350 0.000 0.000 0.291 168 E CA 0.000 56.331 56.400 -0.114 0.000 0.976 168 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440