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 2bdr_1_B DATA FIRST_RESID 2 DATA SEQUENCE RTLXIEPLTK EAFAQFGDVI ETDGSDHFXI NNGSTXRFHK LATVETAEPE DATA SEQUENCE DKAIISIFRA DAQDXPLTVR XLERHPLGSQ AFIPLLGNPF LIVVAPVGDA DATA SEQUENCE PVSGLVRAFR SNGRQGVNYH RGVWHHPVLT IEKRDDFLVV DRSGSGNNCD DATA SEQUENCE EHYFTEEQXL ILNPH 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.249 176.300 -0.086 0.000 0.893 2 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 2 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 3 T N 5.218 119.728 114.554 -0.073 0.000 2.744 3 T HA 0.354 4.704 4.350 0.000 0.000 0.291 3 T C 0.626 175.275 174.700 -0.084 0.000 0.957 3 T CA -0.423 61.633 62.100 -0.073 0.000 1.002 3 T CB 0.480 69.314 68.868 -0.058 0.000 0.919 3 T HN 0.313 nan 8.240 nan 0.000 0.468 7 E N 7.002 127.098 120.200 -0.174 0.000 2.242 7 E HA 0.438 4.788 4.350 0.000 0.000 0.275 7 E C -2.475 174.162 176.600 0.062 0.000 1.002 7 E CA -1.922 54.432 56.400 -0.078 0.000 0.841 7 E CB 1.057 30.669 29.700 -0.147 0.000 1.109 7 E HN 0.206 nan 8.360 nan 0.000 0.394 8 P HA -0.003 nan 4.420 nan 0.000 0.271 8 P C -0.619 176.776 177.300 0.157 0.000 1.216 8 P CA -0.447 62.699 63.100 0.076 0.000 0.771 8 P CB 0.623 32.346 31.700 0.038 0.000 0.864 9 L N 4.448 125.704 121.223 0.055 0.000 2.410 9 L HA 0.313 4.653 4.340 0.000 0.000 0.273 9 L C 0.269 177.081 176.870 -0.098 0.000 1.144 9 L CA 1.167 55.956 54.840 -0.086 0.000 0.863 9 L CB -0.164 41.708 42.059 -0.312 0.000 1.140 9 L HN 0.624 nan 8.230 nan 0.000 0.463 10 T N 0.679 115.181 114.554 -0.087 0.000 2.894 10 T HA 0.404 4.754 4.350 0.000 0.000 0.309 10 T C 0.715 175.401 174.700 -0.023 0.000 1.208 10 T CA -0.865 61.214 62.100 -0.036 0.000 1.016 10 T CB 1.289 70.178 68.868 0.035 0.000 1.192 10 T HN 0.612 nan 8.240 nan 0.000 0.491 11 K N 0.618 121.015 120.400 -0.005 0.000 2.032 11 K HA -0.144 4.176 4.320 0.000 0.000 0.209 11 K C 2.322 178.962 176.600 0.066 0.000 1.048 11 K CA 1.938 58.245 56.287 0.033 0.000 0.927 11 K CB -0.092 32.425 32.500 0.029 0.000 0.712 11 K HN 0.831 nan 8.250 nan 0.000 0.441 12 E N 1.193 121.430 120.200 0.061 0.000 2.110 12 E HA -0.176 4.174 4.350 0.000 0.000 0.193 12 E C 1.878 178.537 176.600 0.099 0.000 0.988 12 E CA 1.514 57.955 56.400 0.067 0.000 0.804 12 E CB -0.253 29.482 29.700 0.059 0.000 0.745 12 E HN 0.263 nan 8.360 nan 0.000 0.458 13 A N 0.257 123.165 122.820 0.147 0.000 2.016 13 A HA 0.029 4.349 4.320 0.000 0.000 0.217 13 A C 1.732 179.513 177.584 0.329 0.000 1.162 13 A CA 0.634 52.829 52.037 0.263 0.000 0.662 13 A CB -0.576 18.652 19.000 0.381 0.000 0.812 13 A HN 0.270 nan 8.150 nan 0.000 0.450 14 F N 0.170 120.090 119.950 -0.049 0.000 2.776 14 F HA 0.362 4.889 4.527 -0.000 0.000 0.300 14 F C 2.193 177.977 175.800 -0.026 0.000 1.116 14 F CA -0.037 57.900 58.000 -0.106 0.000 1.375 14 F CB -0.107 38.650 39.000 -0.405 0.000 1.109 14 F HN 0.237 nan 8.300 nan 0.000 0.585 15 A N -0.026 122.775 122.820 -0.032 0.000 1.958 15 A HA -0.336 3.984 4.320 0.000 0.000 0.221 15 A C 2.197 179.619 177.584 -0.270 0.000 1.178 15 A CA 2.230 54.200 52.037 -0.111 0.000 0.642 15 A CB -0.907 18.071 19.000 -0.036 0.000 0.816 15 A HN 0.563 nan 8.150 nan 0.000 0.453 16 Q N -2.177 117.327 119.800 -0.493 0.000 2.369 16 Q HA -0.066 4.274 4.340 0.000 0.000 0.206 16 Q C 0.982 176.487 176.000 -0.825 0.000 0.963 16 Q CA 1.198 56.595 55.803 -0.678 0.000 0.894 16 Q CB -0.043 28.157 28.738 -0.895 0.000 0.965 16 Q HN 0.737 nan 8.270 nan 0.000 0.475 17 F N -1.759 117.906 119.950 -0.475 0.000 2.694 17 F HA 0.428 4.956 4.527 0.002 0.000 0.292 17 F C 1.144 176.459 175.800 -0.808 0.000 1.121 17 F CA 0.412 58.040 58.000 -0.620 0.000 1.352 17 F CB 0.899 39.342 39.000 -0.927 0.000 1.107 17 F HN 0.092 nan 8.300 nan 0.000 0.597 18 G N -0.684 107.563 108.800 -0.921 0.000 2.404 18 G HA2 0.153 4.113 3.960 0.000 0.000 0.253 18 G HA3 0.153 4.113 3.960 0.000 0.000 0.253 18 G C -2.090 172.589 174.900 -0.367 0.000 1.253 18 G CA -0.898 43.548 45.100 -1.090 0.000 0.917 18 G HN -0.101 nan 8.290 nan 0.000 0.480 19 D N -0.238 120.132 120.400 -0.050 0.000 2.269 19 D HA 0.527 5.167 4.640 0.000 0.000 0.244 19 D C -0.607 175.731 176.300 0.064 0.000 0.992 19 D CA -0.401 53.650 54.000 0.085 0.000 0.894 19 D CB 2.797 43.647 40.800 0.084 0.000 1.248 19 D HN 0.254 nan 8.370 nan 0.000 0.468 20 V N 1.917 121.830 119.914 -0.003 0.000 2.370 20 V HA 0.259 4.379 4.120 0.000 0.000 0.279 20 V C 0.403 176.444 176.094 -0.089 0.000 1.029 20 V CA -0.675 61.541 62.300 -0.139 0.000 0.870 20 V CB 1.162 32.881 31.823 -0.173 0.000 0.984 20 V HN 0.394 nan 8.190 nan 0.000 0.451 21 I N 6.530 127.040 120.570 -0.100 0.000 2.269 21 I HA 0.418 4.588 4.170 0.000 0.000 0.293 21 I C 0.365 176.427 176.117 -0.092 0.000 1.106 21 I CA 0.262 61.519 61.300 -0.071 0.000 1.248 21 I CB 0.042 38.011 38.000 -0.052 0.000 1.444 21 I HN 0.847 nan 8.210 nan 0.000 0.497 22 E N 2.896 123.028 120.200 -0.114 0.000 2.423 22 E HA 0.310 4.660 4.350 0.000 0.000 0.280 22 E C -0.265 176.171 176.600 -0.273 0.000 1.030 22 E CA -0.692 55.606 56.400 -0.169 0.000 0.812 22 E CB 1.464 31.079 29.700 -0.142 0.000 1.313 22 E HN 0.342 nan 8.360 nan 0.000 0.456 23 T N -2.273 112.017 114.554 -0.440 0.000 3.031 23 T HA 0.044 4.394 4.350 0.000 0.000 0.254 23 T C 0.278 174.708 174.700 -0.450 0.000 1.060 23 T CA 0.334 61.908 62.100 -0.877 0.000 1.135 23 T CB -0.334 67.787 68.868 -1.244 0.000 0.896 23 T HN 0.364 nan 8.240 nan 0.000 0.472 24 D N 2.227 122.478 120.400 -0.249 0.000 2.472 24 D HA 0.374 5.014 4.640 0.000 0.000 0.248 24 D C 1.536 177.813 176.300 -0.038 0.000 1.174 24 D CA 1.477 55.412 54.000 -0.109 0.000 0.883 24 D CB 0.226 40.975 40.800 -0.085 0.000 1.149 24 D HN 0.559 nan 8.370 nan 0.000 0.488 25 G N 2.108 110.923 108.800 0.025 0.000 2.189 25 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 25 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 25 G C 0.457 175.419 174.900 0.103 0.000 0.975 25 G CA 0.552 45.688 45.100 0.061 0.000 0.644 25 G HN 0.520 nan 8.290 nan 0.000 0.537 26 S N 0.033 115.820 115.700 0.144 0.000 2.616 26 S HA 0.522 4.992 4.470 0.000 0.000 0.277 26 S C -0.020 174.806 174.600 0.378 0.000 1.234 26 S CA -0.290 58.049 58.200 0.232 0.000 1.028 26 S CB 1.822 65.152 63.200 0.216 0.000 0.988 26 S HN 0.458 nan 8.310 nan 0.000 0.522 27 D N 1.132 121.705 120.400 0.288 0.000 2.344 27 D HA 0.350 4.990 4.640 0.000 0.000 0.244 27 D C -0.214 176.212 176.300 0.209 0.000 1.134 27 D CA 0.196 54.336 54.000 0.233 0.000 0.930 27 D CB 0.477 41.369 40.800 0.153 0.000 1.175 27 D HN 0.725 nan 8.370 nan 0.000 0.437 28 H N -0.434 118.569 119.070 -0.112 0.000 3.014 28 H HA 0.455 5.011 4.556 0.001 0.000 0.337 28 H C -1.520 173.703 175.328 -0.176 0.000 1.320 28 H CA -0.918 54.894 56.048 -0.394 0.000 1.128 28 H CB 0.023 29.104 29.762 -1.135 0.000 1.862 28 H HN 0.398 nan 8.280 nan 0.000 0.536 32 N N 2.754 121.474 118.700 0.035 0.000 2.714 32 N HA -0.204 4.536 4.740 0.000 0.000 0.253 32 N C -0.478 175.044 175.510 0.019 0.000 1.024 32 N CA 1.393 54.457 53.050 0.023 0.000 0.726 32 N CB -1.436 37.061 38.487 0.017 0.000 0.908 32 N HN 0.878 nan 8.380 nan 0.000 0.542 33 N N -1.870 116.842 118.700 0.020 0.000 2.735 33 N HA -0.201 4.539 4.740 0.000 0.000 0.248 33 N C 0.939 176.458 175.510 0.016 0.000 1.083 33 N CA 1.688 54.748 53.050 0.015 0.000 0.703 33 N CB -1.555 36.939 38.487 0.011 0.000 1.005 33 N HN 1.005 nan 8.380 nan 0.000 0.550 34 G N -1.174 107.639 108.800 0.021 0.000 2.179 34 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 34 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 34 G C 0.700 175.611 174.900 0.018 0.000 1.010 34 G CA 1.096 46.209 45.100 0.022 0.000 0.736 34 G HN 0.721 nan 8.290 nan 0.000 0.513 35 S N -1.456 114.253 115.700 0.015 0.000 2.503 35 S HA 0.413 4.884 4.470 0.000 0.000 0.215 35 S C 1.229 175.834 174.600 0.008 0.000 1.003 35 S CA 1.609 59.816 58.200 0.012 0.000 0.910 35 S CB 0.336 63.542 63.200 0.010 0.000 0.790 35 S HN 0.632 nan 8.310 nan 0.000 0.514 39 F N 4.450 124.333 119.950 -0.112 0.000 2.566 39 F HA 0.205 4.732 4.527 -0.000 0.000 0.349 39 F C 0.806 176.604 175.800 -0.003 0.000 1.245 39 F CA -0.257 57.731 58.000 -0.020 0.000 1.169 39 F CB 0.006 38.990 39.000 -0.026 0.000 1.470 39 F HN 0.467 nan 8.300 nan 0.000 0.634 40 H N 3.811 122.861 119.070 -0.034 0.000 2.848 40 H HA 0.058 4.613 4.556 -0.001 0.000 0.341 40 H C 0.655 176.047 175.328 0.107 0.000 1.060 40 H CA -0.270 55.801 56.048 0.038 0.000 1.444 40 H CB 0.497 30.357 29.762 0.164 0.000 1.446 40 H HN 0.521 nan 8.280 nan 0.000 0.583 41 K N 4.175 124.281 120.400 -0.490 0.000 3.730 41 K HA -0.195 4.125 4.320 0.000 0.000 0.276 41 K C 0.079 176.625 176.600 -0.092 0.000 0.904 41 K CA 0.451 56.529 56.287 -0.349 0.000 0.741 41 K CB -1.007 31.215 32.500 -0.463 0.000 1.542 41 K HN 0.739 nan 8.250 nan 0.000 0.446 42 L N -0.090 121.114 121.223 -0.032 0.000 2.291 42 L HA 0.014 4.354 4.340 0.000 0.000 0.214 42 L C 1.066 177.943 176.870 0.012 0.000 1.120 42 L CA 1.063 55.911 54.840 0.014 0.000 0.799 42 L CB -0.049 42.019 42.059 0.014 0.000 0.925 42 L HN 0.560 nan 8.230 nan 0.000 0.446 43 A N -1.408 121.409 122.820 -0.006 0.000 2.604 43 A HA 0.675 4.995 4.320 0.000 0.000 0.295 43 A C -0.789 176.794 177.584 -0.001 0.000 1.067 43 A CA -0.409 51.640 52.037 0.020 0.000 0.683 43 A CB 1.349 20.361 19.000 0.020 0.000 1.281 43 A HN -0.108 nan 8.150 nan 0.000 0.407 44 T N 1.155 115.721 114.554 0.021 0.000 2.824 44 T HA 0.521 4.871 4.350 0.000 0.000 0.282 44 T C -0.431 174.277 174.700 0.013 0.000 0.993 44 T CA -0.354 61.746 62.100 0.001 0.000 0.967 44 T CB 1.358 70.221 68.868 -0.008 0.000 0.960 44 T HN 0.633 nan 8.240 nan 0.000 0.441 45 V N 4.678 124.592 119.914 -0.000 0.000 2.508 45 V HA 0.260 4.380 4.120 0.000 0.000 0.281 45 V C 0.546 176.640 176.094 0.000 0.000 1.041 45 V CA -0.388 61.912 62.300 0.001 0.000 1.016 45 V CB 0.353 32.167 31.823 -0.014 0.000 0.984 45 V HN 0.908 nan 8.190 nan 0.000 0.478 46 E N 3.370 123.575 120.200 0.008 0.000 2.195 46 E HA 0.733 5.083 4.350 0.000 0.000 0.271 46 E C -0.586 176.016 176.600 0.002 0.000 0.923 46 E CA -0.757 55.642 56.400 -0.001 0.000 0.790 46 E CB 2.165 31.859 29.700 -0.009 0.000 1.155 46 E HN 0.640 nan 8.360 nan 0.000 0.402 47 T N -1.399 113.154 114.554 -0.002 0.000 2.907 47 T HA 0.650 5.000 4.350 0.000 0.000 0.290 47 T C 0.543 175.243 174.700 -0.000 0.000 1.066 47 T CA -0.329 61.770 62.100 -0.001 0.000 1.012 47 T CB 1.659 70.524 68.868 -0.004 0.000 1.184 47 T HN 0.521 nan 8.240 nan 0.000 0.522 48 A N 0.183 123.004 122.820 0.002 0.000 1.973 48 A HA 0.375 4.695 4.320 0.000 0.000 0.210 48 A C 0.681 178.265 177.584 0.001 0.000 1.200 48 A CA 0.198 52.236 52.037 0.002 0.000 0.707 48 A CB -0.251 18.753 19.000 0.005 0.000 0.862 48 A HN 0.858 nan 8.150 nan 0.000 0.461 49 E N -0.330 119.871 120.200 0.001 0.000 2.244 49 E HA 0.290 4.640 4.350 0.000 0.000 0.266 49 E C -2.148 174.452 176.600 -0.000 0.000 0.914 49 E CA -2.177 54.224 56.400 0.001 0.000 0.794 49 E CB 1.689 31.390 29.700 0.002 0.000 1.210 49 E HN 0.012 nan 8.360 nan 0.000 0.414 50 P HA -0.156 nan 4.420 nan 0.000 0.222 50 P C 0.296 177.596 177.300 -0.000 0.000 1.147 50 P CA 1.203 64.302 63.100 -0.000 0.000 0.790 50 P CB 0.360 32.060 31.700 0.000 0.000 0.780 51 E N -0.181 120.019 120.200 0.000 0.000 2.358 51 E HA -0.036 4.314 4.350 0.000 0.000 0.195 51 E C 0.457 177.056 176.600 -0.001 0.000 1.010 51 E CA 0.336 56.736 56.400 0.000 0.000 0.856 51 E CB -0.631 29.069 29.700 0.001 0.000 0.795 51 E HN 0.346 nan 8.360 nan 0.000 0.504 52 D N 1.427 121.826 120.400 -0.001 0.000 2.400 52 D HA 0.078 4.718 4.640 0.000 0.000 0.238 52 D C 0.157 176.454 176.300 -0.005 0.000 1.157 52 D CA 0.572 54.570 54.000 -0.003 0.000 0.889 52 D CB 0.601 41.399 40.800 -0.004 0.000 1.199 52 D HN -0.186 nan 8.370 nan 0.000 0.436 53 K N 0.185 120.580 120.400 -0.008 0.000 2.375 53 K HA 0.677 4.997 4.320 0.000 0.000 0.249 53 K C -0.932 175.659 176.600 -0.015 0.000 0.942 53 K CA -0.936 55.345 56.287 -0.009 0.000 0.806 53 K CB 2.490 34.985 32.500 -0.007 0.000 1.227 53 K HN 0.408 nan 8.250 nan 0.000 0.430 54 A N 3.593 126.403 122.820 -0.017 0.000 2.289 54 A HA 0.617 4.937 4.320 0.000 0.000 0.298 54 A C 0.135 177.703 177.584 -0.027 0.000 1.208 54 A CA -0.616 51.406 52.037 -0.025 0.000 0.845 54 A CB -0.224 18.762 19.000 -0.023 0.000 1.125 54 A HN 0.725 nan 8.150 nan 0.000 0.517 55 I N -0.570 119.979 120.570 -0.036 0.000 2.846 55 I HA 0.756 4.926 4.170 0.000 0.000 0.307 55 I C -0.912 175.177 176.117 -0.047 0.000 1.053 55 I CA -1.187 60.094 61.300 -0.032 0.000 1.050 55 I CB 2.072 40.059 38.000 -0.021 0.000 1.239 55 I HN 0.431 nan 8.210 nan 0.000 0.439 56 I N 2.816 123.364 120.570 -0.037 0.000 2.406 56 I HA 0.492 4.662 4.170 0.000 0.000 0.290 56 I C -0.352 175.749 176.117 -0.026 0.000 0.999 56 I CA -0.072 61.199 61.300 -0.048 0.000 1.124 56 I CB 1.887 39.864 38.000 -0.039 0.000 1.289 56 I HN 0.691 nan 8.210 nan 0.000 0.441 57 S N 5.947 121.627 115.700 -0.033 0.000 2.704 57 S HA 0.704 5.174 4.470 0.000 0.000 0.296 57 S C -0.642 173.985 174.600 0.044 0.000 1.138 57 S CA -0.693 57.532 58.200 0.041 0.000 0.875 57 S CB 2.424 65.709 63.200 0.141 0.000 1.151 57 S HN 0.366 nan 8.310 nan 0.000 0.500 58 I N 1.608 122.266 120.570 0.147 0.000 2.498 58 I HA 0.445 4.615 4.170 0.000 0.000 0.290 58 I C -1.597 174.761 176.117 0.402 0.000 1.032 58 I CA -0.450 60.952 61.300 0.170 0.000 1.073 58 I CB 1.454 39.511 38.000 0.095 0.000 1.251 58 I HN 0.392 nan 8.210 nan 0.000 0.426 59 F N 4.603 124.599 119.950 0.077 0.000 2.436 59 F HA 0.502 5.030 4.527 0.001 0.000 0.340 59 F C 0.373 176.282 175.800 0.182 0.000 1.113 59 F CA -1.024 57.057 58.000 0.135 0.000 1.022 59 F CB 1.471 40.592 39.000 0.200 0.000 1.128 59 F HN 0.324 nan 8.300 nan 0.000 0.466 60 R N 2.653 123.317 120.500 0.272 0.000 2.310 60 R HA 0.763 5.103 4.340 0.000 0.000 0.316 60 R C -1.265 175.148 176.300 0.189 0.000 1.004 60 R CA -0.348 55.866 56.100 0.190 0.000 0.900 60 R CB 0.568 30.925 30.300 0.096 0.000 1.152 60 R HN 0.725 nan 8.270 nan 0.000 0.513 61 A N 3.658 126.642 122.820 0.274 0.000 2.325 61 A HA 0.442 4.762 4.320 0.000 0.000 0.333 61 A C -0.894 176.798 177.584 0.180 0.000 1.155 61 A CA -0.838 51.342 52.037 0.237 0.000 0.814 61 A CB 0.956 20.152 19.000 0.327 0.000 1.206 61 A HN 0.733 nan 8.150 nan 0.000 0.482 62 D N 0.963 121.442 120.400 0.132 0.000 2.229 62 D HA 0.506 5.146 4.640 0.000 0.000 0.249 62 D C 0.404 176.774 176.300 0.116 0.000 1.027 62 D CA 0.204 54.267 54.000 0.106 0.000 0.923 62 D CB 1.821 42.667 40.800 0.076 0.000 1.174 62 D HN 0.697 nan 8.370 nan 0.000 0.443 63 A N 1.734 124.617 122.820 0.105 0.000 2.445 63 A HA 0.168 4.488 4.320 0.000 0.000 0.242 63 A C 0.286 177.922 177.584 0.087 0.000 1.075 63 A CA -0.259 51.840 52.037 0.104 0.000 0.777 63 A CB 0.374 19.431 19.000 0.095 0.000 1.013 63 A HN 0.341 nan 8.150 nan 0.000 0.493 64 Q N 0.913 120.763 119.800 0.082 0.000 2.214 64 Q HA 0.290 4.630 4.340 0.000 0.000 0.251 64 Q C -0.611 175.420 176.000 0.053 0.000 0.936 64 Q CA -0.612 55.233 55.803 0.070 0.000 0.894 64 Q CB 1.098 29.880 28.738 0.073 0.000 1.252 64 Q HN 0.745 nan 8.270 nan 0.000 0.448 68 L N 0.929 122.126 121.223 -0.044 0.000 2.295 68 L HA 0.616 4.956 4.340 0.000 0.000 0.285 68 L C -0.133 176.714 176.870 -0.038 0.000 1.035 68 L CA 0.319 55.136 54.840 -0.038 0.000 0.806 68 L CB 1.765 43.781 42.059 -0.071 0.000 1.214 68 L HN 0.480 nan 8.230 nan 0.000 0.426 69 T N 4.747 119.298 114.554 -0.004 0.000 2.727 69 T HA 0.328 4.678 4.350 0.000 0.000 0.298 69 T C -0.186 174.536 174.700 0.036 0.000 0.942 69 T CA -0.313 61.793 62.100 0.010 0.000 0.997 69 T CB 0.493 69.380 68.868 0.032 0.000 0.917 69 T HN 0.385 nan 8.240 nan 0.000 0.487 70 V N 7.119 127.044 119.914 0.017 0.000 2.415 70 V HA 0.279 4.399 4.120 0.000 0.000 0.267 70 V C 0.872 177.088 176.094 0.204 0.000 1.042 70 V CA -0.216 62.133 62.300 0.082 0.000 1.000 70 V CB -0.594 31.250 31.823 0.035 0.000 1.015 70 V HN 0.762 nan 8.190 nan 0.000 0.478 74 E N 1.342 121.424 120.200 -0.197 0.000 2.320 74 E HA 0.846 5.196 4.350 0.000 0.000 0.264 74 E C -1.275 174.912 176.600 -0.688 0.000 0.923 74 E CA -1.078 55.125 56.400 -0.328 0.000 0.796 74 E CB 2.933 32.350 29.700 -0.472 0.000 1.262 74 E HN 0.589 nan 8.360 nan 0.000 0.428 75 R N 0.365 120.365 120.500 -0.833 0.000 2.774 75 R HA 0.456 4.796 4.340 0.000 0.000 0.272 75 R C -1.169 174.712 176.300 -0.699 0.000 1.000 75 R CA -0.979 54.567 56.100 -0.924 0.000 0.906 75 R CB 1.353 30.786 30.300 -1.445 0.000 1.227 75 R HN 0.564 nan 8.270 nan 0.000 0.468 76 H N 2.111 121.091 119.070 -0.150 0.000 2.725 76 H HA 0.204 4.760 4.556 -0.000 0.000 0.283 76 H C -1.864 173.415 175.328 -0.081 0.000 1.110 76 H CA -2.199 53.815 56.048 -0.056 0.000 1.289 76 H CB 1.764 31.561 29.762 0.059 0.000 1.400 76 H HN 0.503 nan 8.280 nan 0.000 0.493 77 P HA -0.057 nan 4.420 nan 0.000 0.226 77 P C 0.909 178.213 177.300 0.007 0.000 1.153 77 P CA 0.681 63.757 63.100 -0.041 0.000 0.777 77 P CB 0.634 32.298 31.700 -0.060 0.000 0.794 78 L N -1.885 119.360 121.223 0.037 0.000 2.728 78 L HA 0.486 4.826 4.340 0.000 0.000 0.238 78 L C 1.050 177.939 176.870 0.031 0.000 1.143 78 L CA -0.164 54.694 54.840 0.028 0.000 0.937 78 L CB 0.256 42.329 42.059 0.024 0.000 1.225 78 L HN 0.016 nan 8.230 nan 0.000 0.507 79 G N -0.563 108.270 108.800 0.056 0.000 2.466 79 G HA2 0.326 4.286 3.960 0.000 0.000 0.291 79 G HA3 0.326 4.286 3.960 0.000 0.000 0.291 79 G C -1.084 173.868 174.900 0.087 0.000 1.460 79 G CA -0.194 44.933 45.100 0.044 0.000 0.791 79 G HN -0.049 nan 8.290 nan 0.000 0.505 80 S N -1.159 114.585 115.700 0.073 0.000 2.669 80 S HA 0.762 5.232 4.470 0.000 0.000 0.270 80 S C -0.155 174.492 174.600 0.080 0.000 1.225 80 S CA -0.450 57.825 58.200 0.124 0.000 0.991 80 S CB 1.991 65.264 63.200 0.121 0.000 0.987 80 S HN 0.939 nan 8.310 nan 0.000 0.552 81 Q N -0.174 119.711 119.800 0.142 0.000 2.263 81 Q HA 0.583 4.923 4.340 0.000 0.000 0.262 81 Q C -1.679 174.376 176.000 0.093 0.000 0.984 81 Q CA -0.687 55.161 55.803 0.075 0.000 0.813 81 Q CB 1.722 30.569 28.738 0.181 0.000 1.299 81 Q HN 1.036 nan 8.270 nan 0.000 0.428 82 A N 3.535 126.300 122.820 -0.093 0.000 2.337 82 A HA 0.837 5.157 4.320 0.000 0.000 0.329 82 A C -1.553 175.869 177.584 -0.271 0.000 1.146 82 A CA -0.372 51.604 52.037 -0.102 0.000 0.800 82 A CB 0.661 19.604 19.000 -0.096 0.000 1.220 82 A HN 0.620 nan 8.150 nan 0.000 0.472 83 F N 1.325 121.155 119.950 -0.199 0.000 2.477 83 F HA 0.612 5.138 4.527 -0.000 0.000 0.335 83 F C -0.464 175.290 175.800 -0.076 0.000 1.130 83 F CA -0.375 57.507 58.000 -0.197 0.000 0.948 83 F CB 2.022 40.856 39.000 -0.276 0.000 1.154 83 F HN 0.292 nan 8.300 nan 0.000 0.439 84 I N 5.819 126.450 120.570 0.102 0.000 2.447 84 I HA 0.369 4.539 4.170 0.000 0.000 0.287 84 I C -2.369 173.811 176.117 0.104 0.000 1.023 84 I CA -2.318 59.041 61.300 0.099 0.000 1.083 84 I CB 1.883 39.888 38.000 0.009 0.000 1.245 84 I HN 0.264 nan 8.210 nan 0.000 0.434 85 P HA 0.112 nan 4.420 nan 0.000 0.268 85 P C 0.181 177.403 177.300 -0.131 0.000 1.205 85 P CA 0.075 63.102 63.100 -0.121 0.000 0.771 85 P CB 1.333 33.029 31.700 -0.006 0.000 0.858 86 L N 2.092 123.180 121.223 -0.224 0.000 2.575 86 L HA 0.172 4.512 4.340 0.000 0.000 0.228 86 L C 1.828 178.621 176.870 -0.128 0.000 1.075 86 L CA 0.438 55.194 54.840 -0.141 0.000 0.867 86 L CB -0.032 41.950 42.059 -0.128 0.000 1.097 86 L HN 0.304 nan 8.230 nan 0.000 0.485 87 L N -0.507 120.614 121.223 -0.170 0.000 2.769 87 L HA 0.358 4.698 4.340 0.000 0.000 0.240 87 L C 1.246 178.067 176.870 -0.082 0.000 1.163 87 L CA 0.282 55.051 54.840 -0.119 0.000 0.962 87 L CB 0.054 42.032 42.059 -0.135 0.000 1.258 87 L HN 0.331 nan 8.230 nan 0.000 0.513 88 G N 0.597 109.354 108.800 -0.071 0.000 2.179 88 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 88 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 88 G C 0.056 174.955 174.900 -0.002 0.000 1.010 88 G CA -0.013 45.070 45.100 -0.028 0.000 0.736 88 G HN 0.423 nan 8.290 nan 0.000 0.513 89 N N 0.985 119.680 118.700 -0.009 0.000 2.479 89 N HA 0.461 5.201 4.740 0.000 0.000 0.285 89 N C -2.556 173.051 175.510 0.162 0.000 1.075 89 N CA -1.286 51.789 53.050 0.043 0.000 0.967 89 N CB 1.448 39.938 38.487 0.006 0.000 1.137 89 N HN 0.054 nan 8.380 nan 0.000 0.472 90 P HA 0.235 nan 4.420 nan 0.000 0.272 90 P C -0.846 176.651 177.300 0.328 0.000 1.230 90 P CA 0.032 63.238 63.100 0.177 0.000 0.788 90 P CB 0.450 32.195 31.700 0.074 0.000 0.949 91 F N -0.992 119.011 119.950 0.089 0.000 2.711 91 F HA 0.642 5.169 4.527 0.000 0.000 0.313 91 F C -1.928 173.905 175.800 0.055 0.000 1.141 91 F CA -1.398 56.674 58.000 0.120 0.000 0.941 91 F CB 0.794 39.958 39.000 0.273 0.000 1.349 91 F HN -0.047 nan 8.300 nan 0.000 0.464 92 L N 2.266 123.564 121.223 0.124 0.000 2.344 92 L HA 0.673 5.013 4.340 0.000 0.000 0.272 92 L C -0.744 176.136 176.870 0.018 0.000 1.035 92 L CA -0.923 53.904 54.840 -0.022 0.000 0.807 92 L CB 1.864 43.922 42.059 -0.001 0.000 1.237 92 L HN 0.582 nan 8.230 nan 0.000 0.442 93 I N 2.027 122.589 120.570 -0.014 0.000 2.569 93 I HA 0.423 4.593 4.170 0.000 0.000 0.290 93 I C -1.014 175.184 176.117 0.135 0.000 1.088 93 I CA -0.651 60.709 61.300 0.101 0.000 1.047 93 I CB 2.426 40.469 38.000 0.072 0.000 1.237 93 I HN 0.145 nan 8.210 nan 0.000 0.421 94 V N 6.662 126.658 119.914 0.137 0.000 2.531 94 V HA 0.666 4.786 4.120 0.000 0.000 0.301 94 V C -0.264 175.893 176.094 0.105 0.000 1.034 94 V CA -0.593 61.750 62.300 0.072 0.000 0.865 94 V CB 2.024 33.849 31.823 0.003 0.000 0.995 94 V HN 0.545 nan 8.190 nan 0.000 0.424 95 V N 1.688 121.607 119.914 0.008 0.000 3.160 95 V HA 1.108 5.228 4.120 0.000 0.000 0.310 95 V C -0.432 175.606 176.094 -0.093 0.000 1.181 95 V CA -0.850 61.413 62.300 -0.061 0.000 1.047 95 V CB 1.956 33.608 31.823 -0.287 0.000 1.068 95 V HN 1.298 nan 8.190 nan 0.000 0.441 96 A N 1.382 124.279 122.820 0.129 0.000 2.549 96 A HA 0.994 5.314 4.320 0.000 0.000 0.297 96 A C -3.247 174.673 177.584 0.561 0.000 1.061 96 A CA -1.769 50.450 52.037 0.304 0.000 0.690 96 A CB 1.776 20.899 19.000 0.204 0.000 1.287 96 A HN 0.728 nan 8.150 nan 0.000 0.402 97 P HA 0.265 nan 4.420 nan 0.000 0.269 97 P C 0.297 177.821 177.300 0.374 0.000 1.217 97 P CA -0.147 63.175 63.100 0.370 0.000 0.783 97 P CB 0.346 32.160 31.700 0.189 0.000 0.898 98 V N -0.975 119.093 119.914 0.256 0.000 2.901 98 V HA 0.611 4.731 4.120 0.000 0.000 0.307 98 V C 0.548 176.802 176.094 0.266 0.000 1.084 98 V CA 0.462 62.910 62.300 0.246 0.000 1.184 98 V CB -0.530 31.361 31.823 0.114 0.000 0.941 98 V HN 0.901 nan 8.190 nan 0.000 0.493 99 G N 2.004 111.014 108.800 0.350 0.000 2.340 99 G HA2 0.245 4.205 3.960 0.000 0.000 0.300 99 G HA3 0.245 4.205 3.960 0.000 0.000 0.300 99 G C -0.396 174.712 174.900 0.346 0.000 1.488 99 G CA -0.014 45.243 45.100 0.262 0.000 0.878 99 G HN 0.583 nan 8.290 nan 0.000 0.618 100 D N -0.218 120.296 120.400 0.191 0.000 2.190 100 D HA 0.126 4.766 4.640 0.000 0.000 0.200 100 D C 1.337 177.750 176.300 0.188 0.000 0.992 100 D CA 2.284 56.396 54.000 0.188 0.000 0.854 100 D CB 0.158 41.019 40.800 0.102 0.000 0.936 100 D HN 0.950 nan 8.370 nan 0.000 0.462 101 A N 0.084 122.873 122.820 -0.052 0.000 2.549 101 A HA 0.506 4.826 4.320 0.000 0.000 0.297 101 A C -2.709 174.362 177.584 -0.855 0.000 1.061 101 A CA -1.277 50.387 52.037 -0.622 0.000 0.690 101 A CB 1.849 20.503 19.000 -0.576 0.000 1.287 101 A HN -0.219 nan 8.150 nan 0.000 0.402 102 P HA 0.243 nan 4.420 nan 0.000 0.271 102 P C -0.448 176.675 177.300 -0.296 0.000 1.220 102 P CA 0.195 62.717 63.100 -0.964 0.000 0.768 102 P CB 0.878 31.942 31.700 -1.060 0.000 0.848 103 V N 3.437 123.280 119.914 -0.118 0.000 2.368 103 V HA 0.012 4.132 4.120 0.000 0.000 0.266 103 V C 2.134 178.199 176.094 -0.048 0.000 1.045 103 V CA 0.299 62.571 62.300 -0.046 0.000 0.899 103 V CB 0.403 32.209 31.823 -0.027 0.000 1.006 103 V HN 0.719 nan 8.190 nan 0.000 0.470 104 S N 5.179 120.789 115.700 -0.151 0.000 2.372 104 S HA -0.178 4.292 4.470 0.000 0.000 0.227 104 S C 2.069 176.537 174.600 -0.220 0.000 1.044 104 S CA 2.327 60.290 58.200 -0.394 0.000 1.050 104 S CB -0.417 62.456 63.200 -0.545 0.000 0.901 104 S HN 1.029 nan 8.310 nan 0.000 0.447 105 G N 0.277 108.995 108.800 -0.137 0.000 2.559 105 G HA2 0.024 3.984 3.960 0.000 0.000 0.216 105 G HA3 0.024 3.984 3.960 0.000 0.000 0.216 105 G C 1.157 176.028 174.900 -0.048 0.000 1.126 105 G CA 0.531 45.578 45.100 -0.089 0.000 0.778 105 G HN 0.561 nan 8.290 nan 0.000 0.543 106 L N 0.663 121.873 121.223 -0.022 0.000 2.693 106 L HA 0.234 4.574 4.340 0.000 0.000 0.235 106 L C 0.428 177.335 176.870 0.062 0.000 1.127 106 L CA -0.407 54.459 54.840 0.042 0.000 0.914 106 L CB 0.626 42.734 42.059 0.081 0.000 1.193 106 L HN -0.114 nan 8.230 nan 0.000 0.502 107 V N 1.888 121.799 119.914 -0.005 0.000 2.673 107 V HA 0.080 4.200 4.120 0.000 0.000 0.303 107 V C 0.416 176.463 176.094 -0.078 0.000 1.046 107 V CA 0.161 62.448 62.300 -0.021 0.000 1.126 107 V CB 0.476 32.270 31.823 -0.048 0.000 0.934 107 V HN 0.283 nan 8.190 nan 0.000 0.487 108 R N 2.917 123.331 120.500 -0.143 0.000 2.807 108 R HA 0.840 5.180 4.340 0.000 0.000 0.276 108 R C -0.700 175.396 176.300 -0.341 0.000 0.979 108 R CA -0.697 55.232 56.100 -0.285 0.000 0.928 108 R CB 2.248 32.338 30.300 -0.350 0.000 1.191 108 R HN 0.729 nan 8.270 nan 0.000 0.471 109 A N 2.276 124.815 122.820 -0.469 0.000 2.343 109 A HA 0.813 5.133 4.320 0.000 0.000 0.316 109 A C -1.277 175.991 177.584 -0.526 0.000 1.104 109 A CA -0.515 51.320 52.037 -0.337 0.000 0.768 109 A CB 0.807 19.677 19.000 -0.217 0.000 1.213 109 A HN 0.520 nan 8.150 nan 0.000 0.456 110 F N 0.310 120.207 119.950 -0.090 0.000 2.593 110 F HA 0.729 5.256 4.527 -0.000 0.000 0.320 110 F C 0.421 176.104 175.800 -0.195 0.000 1.060 110 F CA -0.544 57.383 58.000 -0.121 0.000 0.940 110 F CB 2.254 41.174 39.000 -0.134 0.000 1.268 110 F HN 0.611 nan 8.300 nan 0.000 0.475 111 R N 1.169 121.673 120.500 0.006 0.000 2.476 111 R HA 0.506 4.846 4.340 0.000 0.000 0.305 111 R C -0.968 175.206 176.300 -0.211 0.000 0.965 111 R CA -0.389 55.633 56.100 -0.131 0.000 0.867 111 R CB 1.743 31.998 30.300 -0.074 0.000 1.176 111 R HN 0.744 nan 8.270 nan 0.000 0.447 112 S N 2.169 117.615 115.700 -0.422 0.000 2.565 112 S HA 0.033 4.503 4.470 0.000 0.000 0.274 112 S C 0.839 175.336 174.600 -0.172 0.000 1.309 112 S CA -0.628 57.333 58.200 -0.399 0.000 1.043 112 S CB 0.687 63.445 63.200 -0.736 0.000 0.939 112 S HN 0.794 nan 8.310 nan 0.000 0.504 113 N N 3.063 121.701 118.700 -0.102 0.000 2.461 113 N HA 0.183 4.923 4.740 0.000 0.000 0.188 113 N C 1.205 176.715 175.510 -0.000 0.000 1.134 113 N CA 0.784 53.809 53.050 -0.042 0.000 0.878 113 N CB -0.241 38.220 38.487 -0.043 0.000 0.972 113 N HN 0.997 nan 8.380 nan 0.000 0.456 114 G N 0.283 109.108 108.800 0.040 0.000 2.234 114 G HA2 -0.316 3.644 3.960 0.000 0.000 0.235 114 G HA3 -0.316 3.644 3.960 0.000 0.000 0.235 114 G C 0.943 175.875 174.900 0.054 0.000 0.997 114 G CA 0.142 45.296 45.100 0.089 0.000 0.623 114 G HN 0.457 nan 8.290 nan 0.000 0.514 115 R N 0.219 120.724 120.500 0.009 0.000 2.509 115 R HA 0.276 4.616 4.340 0.000 0.000 0.300 115 R C 0.240 176.518 176.300 -0.035 0.000 0.985 115 R CA 0.056 56.142 56.100 -0.024 0.000 1.092 115 R CB 0.527 30.794 30.300 -0.055 0.000 1.237 115 R HN 0.469 nan 8.270 nan 0.000 0.546 116 Q N -0.114 119.684 119.800 -0.005 0.000 2.353 116 Q HA 0.510 4.850 4.340 0.000 0.000 0.268 116 Q C -0.320 175.717 176.000 0.060 0.000 1.045 116 Q CA -0.698 55.082 55.803 -0.039 0.000 0.811 116 Q CB 2.521 31.182 28.738 -0.129 0.000 1.305 116 Q HN 0.149 nan 8.270 nan 0.000 0.447 117 G N 0.346 109.156 108.800 0.018 0.000 2.597 117 G HA2 0.747 4.707 3.960 0.000 0.000 0.317 117 G HA3 0.747 4.707 3.960 0.000 0.000 0.317 117 G C -0.879 173.979 174.900 -0.070 0.000 1.230 117 G CA -0.651 44.504 45.100 0.090 0.000 0.996 117 G HN 0.501 nan 8.290 nan 0.000 0.490 118 V N -1.966 117.897 119.914 -0.086 0.000 2.925 118 V HA 0.773 4.893 4.120 0.000 0.000 0.311 118 V C -1.185 174.760 176.094 -0.247 0.000 1.104 118 V CA -1.379 60.740 62.300 -0.302 0.000 0.954 118 V CB 1.977 33.422 31.823 -0.631 0.000 1.022 118 V HN 0.685 nan 8.190 nan 0.000 0.427 119 N N 1.804 120.402 118.700 -0.171 0.000 2.483 119 N HA 0.478 5.218 4.740 0.000 0.000 0.267 119 N C -1.404 174.064 175.510 -0.070 0.000 0.998 119 N CA -0.493 52.498 53.050 -0.099 0.000 0.918 119 N CB 0.996 39.487 38.487 0.007 0.000 1.215 119 N HN 0.758 nan 8.380 nan 0.000 0.500 120 Y N 2.176 122.541 120.300 0.108 0.000 2.436 120 Y HA 0.140 4.690 4.550 -0.000 0.000 0.336 120 Y C 1.148 177.112 175.900 0.107 0.000 1.049 120 Y CA -0.336 57.793 58.100 0.049 0.000 1.294 120 Y CB 0.317 38.716 38.460 -0.101 0.000 1.179 120 Y HN 0.416 nan 8.280 nan 0.000 0.520 121 H N 2.106 121.288 119.070 0.186 0.000 2.757 121 H HA 0.067 4.623 4.556 -0.000 0.000 0.370 121 H C 0.471 175.864 175.328 0.109 0.000 1.172 121 H CA -0.826 55.284 56.048 0.104 0.000 1.426 121 H CB 0.611 30.401 29.762 0.046 0.000 1.438 121 H HN 0.554 nan 8.280 nan 0.000 0.612 122 R N 1.189 121.805 120.500 0.195 0.000 2.504 122 R HA -0.048 4.292 4.340 0.000 0.000 0.291 122 R C 0.798 177.133 176.300 0.059 0.000 0.974 122 R CA 1.097 57.263 56.100 0.110 0.000 1.077 122 R CB -0.243 30.088 30.300 0.053 0.000 0.926 122 R HN 1.034 nan 8.270 nan 0.000 0.407 123 G N 2.477 111.271 108.800 -0.011 0.000 2.217 123 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 123 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 123 G C 0.015 174.784 174.900 -0.219 0.000 0.990 123 G CA 0.056 45.070 45.100 -0.143 0.000 0.627 123 G HN 0.570 nan 8.290 nan 0.000 0.522 124 V N 1.054 120.955 119.914 -0.021 0.000 2.572 124 V HA 0.393 4.513 4.120 0.000 0.000 0.291 124 V C 0.702 176.796 176.094 0.000 0.000 1.039 124 V CA -0.078 62.273 62.300 0.085 0.000 1.055 124 V CB 0.440 32.412 31.823 0.247 0.000 0.969 124 V HN 0.287 nan 8.190 nan 0.000 0.482 125 W N 5.159 126.516 121.300 0.094 0.000 2.287 125 W HA 0.554 5.214 4.660 -0.000 0.000 0.313 125 W C 0.402 176.890 176.519 -0.051 0.000 1.267 125 W CA 0.058 57.371 57.345 -0.054 0.000 1.201 125 W CB 0.371 29.792 29.460 -0.064 0.000 1.196 125 W HN 0.832 nan 8.180 nan 0.000 0.536 126 H N -1.415 117.619 119.070 -0.061 0.000 3.037 126 H HA 0.452 5.008 4.556 0.000 0.000 0.355 126 H C -1.643 173.600 175.328 -0.143 0.000 1.263 126 H CA -1.359 54.551 56.048 -0.230 0.000 1.129 126 H CB 1.157 30.399 29.762 -0.868 0.000 1.861 126 H HN 0.519 nan 8.280 nan 0.000 0.546 127 H N 0.776 119.799 119.070 -0.079 0.000 2.481 127 H HA 0.376 4.932 4.556 -0.000 0.000 0.339 127 H C -2.358 172.945 175.328 -0.041 0.000 1.131 127 H CA -1.984 54.018 56.048 -0.076 0.000 1.301 127 H CB 1.145 30.892 29.762 -0.025 0.000 1.476 127 H HN 0.520 nan 8.280 nan 0.000 0.529 128 P HA -0.125 nan 4.420 nan 0.000 0.265 128 P C -0.695 176.661 177.300 0.093 0.000 1.187 128 P CA 0.039 63.102 63.100 -0.061 0.000 0.766 128 P CB 0.401 32.009 31.700 -0.154 0.000 0.820 129 V N 5.181 125.090 119.914 -0.008 0.000 2.742 129 V HA -0.149 3.971 4.120 0.000 0.000 0.302 129 V C -0.215 175.896 176.094 0.027 0.000 1.133 129 V CA 0.988 63.190 62.300 -0.164 0.000 1.284 129 V CB -0.798 30.871 31.823 -0.257 0.000 0.850 129 V HN 0.235 nan 8.190 nan 0.000 0.494 130 L N 8.002 129.264 121.223 0.063 0.000 2.313 130 L HA 0.402 4.742 4.340 0.000 0.000 0.273 130 L C 0.590 177.587 176.870 0.211 0.000 1.028 130 L CA -0.365 54.554 54.840 0.131 0.000 0.871 130 L CB 1.502 43.611 42.059 0.084 0.000 1.242 130 L HN 0.841 nan 8.230 nan 0.000 0.434 131 T N -1.171 113.520 114.554 0.228 0.000 2.849 131 T HA 0.457 4.807 4.350 0.000 0.000 0.284 131 T C 1.021 175.849 174.700 0.212 0.000 1.004 131 T CA -0.445 61.838 62.100 0.306 0.000 1.021 131 T CB 1.721 70.765 68.868 0.294 0.000 1.013 131 T HN 0.387 nan 8.240 nan 0.000 0.527 132 I N -0.620 120.077 120.570 0.211 0.000 3.445 132 I HA 0.162 4.332 4.170 0.000 0.000 0.288 132 I C 1.043 177.238 176.117 0.129 0.000 1.198 132 I CA -0.026 61.364 61.300 0.149 0.000 1.417 132 I CB 0.125 38.212 38.000 0.144 0.000 1.205 132 I HN 0.603 nan 8.210 nan 0.000 0.448 133 E N 1.830 122.101 120.200 0.120 0.000 2.374 133 E HA 0.074 4.424 4.350 0.000 0.000 0.260 133 E C 0.769 177.420 176.600 0.085 0.000 1.101 133 E CA -0.185 56.265 56.400 0.084 0.000 0.907 133 E CB 0.727 30.459 29.700 0.054 0.000 1.014 133 E HN -0.010 nan 8.360 nan 0.000 0.427 134 K N 1.079 121.518 120.400 0.066 0.000 2.089 134 K HA -0.135 4.185 4.320 0.000 0.000 0.210 134 K C 0.579 177.220 176.600 0.068 0.000 1.048 134 K CA 1.496 57.820 56.287 0.063 0.000 0.926 134 K CB 0.035 32.563 32.500 0.046 0.000 0.714 134 K HN 0.383 nan 8.250 nan 0.000 0.448 135 R N -0.152 120.382 120.500 0.058 0.000 2.698 135 R HA 0.292 4.632 4.340 0.000 0.000 0.275 135 R C -1.312 175.008 176.300 0.032 0.000 1.001 135 R CA -0.705 55.431 56.100 0.060 0.000 0.896 135 R CB 1.974 32.299 30.300 0.042 0.000 1.218 135 R HN -0.081 nan 8.270 nan 0.000 0.462 136 D N 0.243 120.662 120.400 0.033 0.000 2.655 136 D HA 0.285 4.925 4.640 0.000 0.000 0.229 136 D C -1.634 174.553 176.300 -0.189 0.000 1.229 136 D CA -0.411 53.515 54.000 -0.123 0.000 0.807 136 D CB 2.085 42.779 40.800 -0.178 0.000 1.514 136 D HN 0.268 nan 8.370 nan 0.000 0.444 137 D N 0.939 121.111 120.400 -0.380 0.000 2.256 137 D HA 0.508 5.148 4.640 0.000 0.000 0.246 137 D C -0.701 175.259 176.300 -0.567 0.000 1.042 137 D CA 0.011 53.851 54.000 -0.267 0.000 0.841 137 D CB 0.849 41.567 40.800 -0.136 0.000 1.223 137 D HN 0.144 nan 8.370 nan 0.000 0.470 138 F N 0.851 120.795 119.950 -0.010 0.000 2.565 138 F HA 0.371 4.898 4.527 -0.000 0.000 0.313 138 F C -0.318 175.401 175.800 -0.134 0.000 1.091 138 F CA -1.224 56.723 58.000 -0.088 0.000 0.915 138 F CB 1.465 40.425 39.000 -0.067 0.000 1.208 138 F HN 0.065 nan 8.300 nan 0.000 0.453 139 L N 3.561 124.788 121.223 0.006 0.000 2.292 139 L HA 0.725 5.065 4.340 0.000 0.000 0.284 139 L C -0.931 175.789 176.870 -0.251 0.000 1.065 139 L CA -0.336 54.450 54.840 -0.089 0.000 0.806 139 L CB 1.087 43.105 42.059 -0.070 0.000 1.175 139 L HN 0.402 nan 8.230 nan 0.000 0.431 140 V N 5.670 125.356 119.914 -0.379 0.000 2.540 140 V HA 0.544 4.664 4.120 0.000 0.000 0.302 140 V C -0.682 175.187 176.094 -0.375 0.000 1.035 140 V CA -0.695 61.216 62.300 -0.648 0.000 0.873 140 V CB 2.006 33.098 31.823 -1.220 0.000 0.992 140 V HN 0.489 nan 8.190 nan 0.000 0.428 141 V N 4.904 124.621 119.914 -0.327 0.000 2.407 141 V HA 0.676 4.796 4.120 0.000 0.000 0.291 141 V C -0.706 175.280 176.094 -0.180 0.000 1.018 141 V CA -0.433 61.753 62.300 -0.190 0.000 0.842 141 V CB 1.541 33.288 31.823 -0.127 0.000 0.996 141 V HN 1.105 nan 8.190 nan 0.000 0.426 142 D N 3.201 123.513 120.400 -0.146 0.000 2.752 142 D HA 0.374 5.015 4.640 0.000 0.000 0.313 142 D C -0.514 175.732 176.300 -0.089 0.000 1.225 142 D CA -1.005 52.916 54.000 -0.131 0.000 0.976 142 D CB 1.191 41.872 40.800 -0.197 0.000 1.443 142 D HN 0.285 nan 8.370 nan 0.000 0.515 143 R N -0.018 120.429 120.500 -0.088 0.000 2.410 143 R HA 0.529 4.869 4.340 0.000 0.000 0.288 143 R C -1.117 175.155 176.300 -0.047 0.000 1.051 143 R CA -0.280 55.787 56.100 -0.054 0.000 1.021 143 R CB 0.900 31.177 30.300 -0.037 0.000 1.032 143 R HN 0.449 nan 8.270 nan 0.000 0.481 144 S N 2.071 117.755 115.700 -0.027 0.000 2.659 144 S HA 0.750 5.220 4.470 0.000 0.000 0.312 144 S C -0.823 173.772 174.600 -0.008 0.000 1.114 144 S CA -0.016 58.174 58.200 -0.016 0.000 1.063 144 S CB 1.119 64.312 63.200 -0.012 0.000 0.996 144 S HN 0.911 nan 8.310 nan 0.000 0.478 145 G N 2.153 110.951 108.800 -0.003 0.000 2.428 145 G HA2 0.490 4.450 3.960 0.000 0.000 0.304 145 G HA3 0.490 4.450 3.960 0.000 0.000 0.304 145 G C -0.699 174.204 174.900 0.005 0.000 1.303 145 G CA -0.137 44.963 45.100 0.001 0.000 0.825 145 G HN 1.140 nan 8.290 nan 0.000 0.484 146 S N -1.082 114.622 115.700 0.006 0.000 2.645 146 S HA 0.813 5.283 4.470 0.000 0.000 0.266 146 S C 0.925 175.532 174.600 0.011 0.000 1.258 146 S CA 0.975 59.180 58.200 0.008 0.000 0.990 146 S CB 1.089 64.293 63.200 0.007 0.000 0.967 146 S HN 2.794 nan 8.310 nan 0.000 0.556 147 G N 0.885 109.693 108.800 0.012 0.000 2.587 147 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 147 G HA3 -0.131 3.829 3.960 0.000 0.000 0.212 147 G C -0.811 174.100 174.900 0.019 0.000 1.327 147 G CA -0.252 44.856 45.100 0.014 0.000 0.898 147 G HN 1.033 nan 8.290 nan 0.000 0.551 148 N N 0.778 119.490 118.700 0.021 0.000 2.469 148 N HA 0.402 5.142 4.740 0.000 0.000 0.253 148 N C -0.118 175.412 175.510 0.034 0.000 0.970 148 N CA -0.480 52.586 53.050 0.027 0.000 0.940 148 N CB 1.149 39.650 38.487 0.023 0.000 1.128 148 N HN 0.576 nan 8.380 nan 0.000 0.503 149 N N 2.740 121.473 118.700 0.055 0.000 2.467 149 N HA 0.189 4.929 4.740 0.000 0.000 0.278 149 N C -1.755 173.863 175.510 0.181 0.000 1.306 149 N CA -0.293 52.813 53.050 0.094 0.000 0.905 149 N CB -0.249 38.287 38.487 0.080 0.000 1.236 149 N HN 0.409 nan 8.380 nan 0.000 0.509 150 C N 0.730 120.080 119.300 0.083 0.000 2.928 150 C HA 0.384 4.844 4.460 0.000 0.000 0.396 150 C C -1.882 173.083 174.990 -0.041 0.000 1.052 150 C CA -0.796 58.239 59.018 0.028 0.000 1.251 150 C CB -0.108 27.689 27.740 0.095 0.000 1.684 150 C HN 0.303 nan 8.230 nan 0.000 0.501 151 D N 4.125 124.445 120.400 -0.133 0.000 2.381 151 D HA 0.341 4.981 4.640 0.000 0.000 0.235 151 D C -0.433 175.877 176.300 0.016 0.000 1.068 151 D CA 0.061 54.035 54.000 -0.044 0.000 0.832 151 D CB 1.866 42.630 40.800 -0.059 0.000 1.101 151 D HN 0.634 nan 8.370 nan 0.000 0.515 152 E N 1.405 121.646 120.200 0.068 0.000 2.092 152 E HA 0.129 4.479 4.350 0.000 0.000 0.271 152 E C -0.457 176.185 176.600 0.070 0.000 0.919 152 E CA -0.583 55.835 56.400 0.030 0.000 0.760 152 E CB 1.704 31.399 29.700 -0.008 0.000 1.106 152 E HN 0.334 nan 8.360 nan 0.000 0.408 153 H N 3.986 122.990 119.070 -0.109 0.000 2.541 153 H HA 0.185 4.741 4.556 0.000 0.000 0.316 153 H C -1.339 173.679 175.328 -0.517 0.000 1.043 153 H CA -0.606 55.285 56.048 -0.261 0.000 1.232 153 H CB 0.390 29.850 29.762 -0.504 0.000 1.406 153 H HN 0.499 nan 8.280 nan 0.000 0.469 154 Y N 4.670 124.663 120.300 -0.512 0.000 2.313 154 Y HA 0.113 4.664 4.550 0.000 0.000 0.332 154 Y C 0.111 175.843 175.900 -0.281 0.000 1.071 154 Y CA -0.241 57.660 58.100 -0.333 0.000 1.169 154 Y CB 0.380 38.720 38.460 -0.200 0.000 1.192 154 Y HN 0.452 nan 8.280 nan 0.000 0.487 155 F N 0.979 120.985 119.950 0.093 0.000 2.406 155 F HA 0.205 4.732 4.527 -0.000 0.000 0.327 155 F C 1.115 176.952 175.800 0.062 0.000 1.153 155 F CA -0.937 57.114 58.000 0.085 0.000 1.218 155 F CB 0.451 39.474 39.000 0.038 0.000 1.215 155 F HN 0.429 nan 8.300 nan 0.000 0.570 156 T N -2.099 112.623 114.554 0.280 0.000 2.788 156 T HA 0.147 4.497 4.350 0.000 0.000 0.287 156 T C 1.114 175.882 174.700 0.113 0.000 1.007 156 T CA -0.512 61.673 62.100 0.140 0.000 1.005 156 T CB 0.825 69.749 68.868 0.093 0.000 1.012 156 T HN 0.753 nan 8.240 nan 0.000 0.530 157 E N 0.557 120.797 120.200 0.066 0.000 2.097 157 E HA -0.251 4.099 4.350 0.000 0.000 0.196 157 E C 1.969 178.576 176.600 0.013 0.000 1.000 157 E CA 1.837 58.263 56.400 0.042 0.000 0.804 157 E CB -0.106 29.610 29.700 0.026 0.000 0.740 157 E HN 0.921 nan 8.360 nan 0.000 0.454 158 E N -0.086 120.115 120.200 0.002 0.000 2.427 158 E HA -0.082 4.268 4.350 0.000 0.000 0.196 158 E C 0.624 177.182 176.600 -0.071 0.000 1.028 158 E CA 0.157 56.540 56.400 -0.028 0.000 0.864 158 E CB 0.108 29.795 29.700 -0.022 0.000 0.813 158 E HN 0.263 nan 8.360 nan 0.000 0.514 162 I N 2.135 122.657 120.570 -0.080 0.000 2.436 162 I HA 0.456 4.626 4.170 0.000 0.000 0.289 162 I C -0.839 175.228 176.117 -0.083 0.000 1.010 162 I CA -0.726 60.533 61.300 -0.067 0.000 1.098 162 I CB 2.307 40.274 38.000 -0.054 0.000 1.266 162 I HN 0.303 nan 8.210 nan 0.000 0.434 163 L N 7.350 128.519 121.223 -0.090 0.000 2.277 163 L HA 0.421 4.761 4.340 0.000 0.000 0.284 163 L C -0.541 176.268 176.870 -0.101 0.000 1.028 163 L CA 0.195 54.969 54.840 -0.109 0.000 0.835 163 L CB 0.558 42.535 42.059 -0.137 0.000 1.215 163 L HN 0.584 nan 8.230 nan 0.000 0.425 164 N N 6.078 124.720 118.700 -0.097 0.000 2.746 164 N HA 0.385 5.125 4.740 0.000 0.000 0.250 164 N C -1.836 173.603 175.510 -0.119 0.000 1.146 164 N CA -1.231 51.764 53.050 -0.092 0.000 0.828 164 N CB 1.229 39.685 38.487 -0.052 0.000 1.158 164 N HN 0.485 nan 8.380 nan 0.000 0.519 165 P HA -0.027 nan 4.420 nan 0.000 0.233 165 P C -0.467 176.713 177.300 -0.199 0.000 1.167 165 P CA 0.916 63.856 63.100 -0.266 0.000 0.770 165 P CB 0.489 31.943 31.700 -0.411 0.000 0.837 166 H N 0.000 119.063 119.070 -0.011 0.000 2.539 166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 166 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 166 H CB 0.000 29.761 29.762 -0.003 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496