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 2o2a_1_B DATA FIRST_RESID -1 DATA SEQUENCE AAXEVIREQE FVNQYHYDAR NLEWEEENGT PKTNFEVTFQ LANRDEAAKV DATA SEQUENCE TSIVAVLQFV IVRDEFVISG VISQXAHIQG RLINEPSEFS QDEVENLAAP DATA SEQUENCE LLEIVKRLTY EVTEIALDRP GVTLEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 -1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 -1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 V N 5.603 125.522 119.914 0.008 0.000 2.588 3 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 3 V C -0.002 176.111 176.094 0.032 0.000 1.042 3 V CA -0.655 61.654 62.300 0.015 0.000 0.877 3 V CB 1.722 33.533 31.823 -0.020 0.000 0.996 3 V HN 0.627 nan 8.190 nan 0.000 0.425 4 I N 5.046 125.659 120.570 0.072 0.000 2.339 4 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 4 I C 0.138 176.325 176.117 0.116 0.000 0.994 4 I CA -0.363 60.994 61.300 0.095 0.000 1.191 4 I CB 1.204 39.273 38.000 0.115 0.000 1.343 4 I HN 0.530 nan 8.210 nan 0.000 0.458 5 R N 5.075 125.618 120.500 0.070 0.000 2.589 5 R HA 0.453 4.793 4.340 -0.000 0.000 0.293 5 R C -0.578 175.760 176.300 0.062 0.000 0.963 5 R CA -0.976 55.144 56.100 0.034 0.000 0.905 5 R CB 1.736 32.040 30.300 0.006 0.000 1.144 5 R HN 0.420 nan 8.270 nan 0.000 0.459 6 E N 1.788 122.013 120.200 0.043 0.000 2.369 6 E HA -0.031 4.319 4.350 -0.000 0.000 0.255 6 E C -0.243 176.390 176.600 0.054 0.000 1.172 6 E CA -0.304 56.135 56.400 0.065 0.000 0.932 6 E CB 0.551 30.288 29.700 0.060 0.000 1.040 6 E HN 0.430 nan 8.360 nan 0.000 0.454 7 Q N 1.063 120.904 119.800 0.068 0.000 2.315 7 Q HA -0.058 4.282 4.340 -0.000 0.000 0.289 7 Q C -0.738 175.318 176.000 0.094 0.000 1.044 7 Q CA 0.003 55.848 55.803 0.070 0.000 0.920 7 Q CB 0.460 29.244 28.738 0.076 0.000 1.214 7 Q HN 0.206 nan 8.270 nan 0.000 0.392 8 E N 2.331 122.575 120.200 0.074 0.000 2.442 8 E HA 0.028 4.378 4.350 -0.000 0.000 0.262 8 E C -1.211 175.478 176.600 0.148 0.000 1.004 8 E CA 0.540 56.995 56.400 0.091 0.000 0.928 8 E CB 0.288 30.015 29.700 0.045 0.000 0.937 8 E HN 0.381 nan 8.360 nan 0.000 0.446 9 F N 3.008 122.972 119.950 0.023 0.000 2.403 9 F HA 0.328 4.855 4.527 -0.000 0.000 0.355 9 F C -0.960 174.870 175.800 0.050 0.000 1.119 9 F CA -1.025 56.994 58.000 0.032 0.000 1.007 9 F CB 0.940 39.956 39.000 0.027 0.000 1.194 9 F HN 0.152 nan 8.300 nan 0.000 0.443 10 V N 7.938 127.640 119.914 -0.353 0.000 2.372 10 V HA 0.095 4.215 4.120 -0.000 0.000 0.261 10 V C 0.951 176.848 176.094 -0.328 0.000 1.055 10 V CA -0.217 61.971 62.300 -0.187 0.000 0.930 10 V CB 0.428 32.187 31.823 -0.106 0.000 1.031 10 V HN 0.832 nan 8.190 nan 0.000 0.479 11 N N 3.638 122.319 118.700 -0.031 0.000 2.109 11 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 11 N C 0.317 175.835 175.510 0.014 0.000 1.034 11 N CA 0.912 54.004 53.050 0.071 0.000 0.846 11 N CB 0.313 38.910 38.487 0.182 0.000 1.010 11 N HN 0.655 nan 8.380 nan 0.000 0.425 12 Q N -0.785 119.014 119.800 -0.002 0.000 2.309 12 Q HA 0.315 4.655 4.340 -0.000 0.000 0.273 12 Q C -1.889 174.114 176.000 0.006 0.000 1.040 12 Q CA -0.469 55.279 55.803 -0.091 0.000 0.834 12 Q CB 2.746 31.243 28.738 -0.401 0.000 1.345 12 Q HN 0.213 nan 8.270 nan 0.000 0.414 13 Y N 1.830 122.132 120.300 0.003 0.000 2.322 13 Y HA 0.351 4.901 4.550 -0.000 0.000 0.324 13 Y C -1.449 174.619 175.900 0.280 0.000 1.027 13 Y CA -0.309 57.869 58.100 0.131 0.000 1.179 13 Y CB 1.124 39.698 38.460 0.189 0.000 1.136 13 Y HN 0.663 nan 8.280 nan 0.000 0.449 14 H N 5.291 124.212 119.070 -0.248 0.000 2.466 14 H HA 0.273 4.829 4.556 -0.000 0.000 0.338 14 H C -1.781 173.463 175.328 -0.139 0.000 1.091 14 H CA -1.021 54.959 56.048 -0.115 0.000 1.207 14 H CB 2.107 31.805 29.762 -0.107 0.000 1.466 14 H HN 0.644 nan 8.280 nan 0.000 0.493 15 Y N 2.739 123.048 120.300 0.015 0.000 2.328 15 Y HA 0.249 4.799 4.550 -0.000 0.000 0.336 15 Y C -1.323 174.586 175.900 0.014 0.000 0.960 15 Y CA -0.742 57.352 58.100 -0.011 0.000 1.134 15 Y CB 1.196 39.661 38.460 0.009 0.000 1.166 15 Y HN 0.647 nan 8.280 nan 0.000 0.464 16 D N 4.480 124.619 120.400 -0.435 0.000 2.787 16 D HA 0.592 5.232 4.640 -0.000 0.000 0.246 16 D C -0.975 175.086 176.300 -0.399 0.000 1.150 16 D CA -0.522 53.314 54.000 -0.273 0.000 0.864 16 D CB 1.791 42.531 40.800 -0.100 0.000 1.481 16 D HN 0.781 nan 8.370 nan 0.000 0.509 17 A N 1.985 124.678 122.820 -0.211 0.000 2.520 17 A HA 0.290 4.610 4.320 -0.000 0.000 0.235 17 A C 0.433 177.933 177.584 -0.139 0.000 1.065 17 A CA 0.039 52.003 52.037 -0.122 0.000 0.764 17 A CB 0.315 19.303 19.000 -0.021 0.000 1.002 17 A HN 0.528 nan 8.150 nan 0.000 0.502 18 R N 1.505 121.939 120.500 -0.110 0.000 2.401 18 R HA 0.118 4.458 4.340 -0.000 0.000 0.299 18 R C -0.415 175.779 176.300 -0.177 0.000 1.064 18 R CA 0.268 56.292 56.100 -0.127 0.000 1.000 18 R CB 0.080 30.313 30.300 -0.112 0.000 0.973 18 R HN 0.713 nan 8.270 nan 0.000 0.438 19 N N 5.141 123.708 118.700 -0.223 0.000 2.558 19 N HA 0.125 4.865 4.740 -0.000 0.000 0.242 19 N C 0.130 175.512 175.510 -0.214 0.000 0.979 19 N CA -0.172 52.660 53.050 -0.363 0.000 0.931 19 N CB 0.779 38.781 38.487 -0.808 0.000 1.122 19 N HN 0.669 nan 8.380 nan 0.000 0.508 20 L N 2.100 123.226 121.223 -0.162 0.000 2.341 20 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 20 L C 1.958 178.806 176.870 -0.037 0.000 1.115 20 L CA 0.553 55.347 54.840 -0.077 0.000 0.820 20 L CB 0.069 42.087 42.059 -0.068 0.000 0.944 20 L HN 0.509 nan 8.230 nan 0.000 0.452 21 E N -0.171 119.984 120.200 -0.074 0.000 2.070 21 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 21 E C 1.992 178.702 176.600 0.184 0.000 1.004 21 E CA 1.688 58.098 56.400 0.017 0.000 0.805 21 E CB -0.129 29.557 29.700 -0.023 0.000 0.744 21 E HN 0.484 nan 8.360 nan 0.000 0.451 22 W N 1.044 122.332 121.300 -0.020 0.000 2.418 22 W HA -0.057 4.603 4.660 -0.000 0.000 0.319 22 W C 2.132 178.637 176.519 -0.023 0.000 1.183 22 W CA 0.489 57.821 57.345 -0.021 0.000 1.327 22 W CB -1.184 28.262 29.460 -0.023 0.000 1.163 22 W HN 0.123 nan 8.180 nan 0.000 0.479 23 E N 0.206 120.544 120.200 0.230 0.000 2.219 23 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 23 E C 1.944 178.584 176.600 0.067 0.000 0.998 23 E CA 1.485 57.952 56.400 0.112 0.000 0.818 23 E CB -0.294 29.441 29.700 0.058 0.000 0.741 23 E HN 0.233 nan 8.360 nan 0.000 0.477 24 E N 0.947 121.186 120.200 0.065 0.000 2.160 24 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 24 E C 1.206 177.827 176.600 0.034 0.000 0.991 24 E CA 1.106 57.528 56.400 0.038 0.000 0.810 24 E CB 0.217 29.937 29.700 0.034 0.000 0.742 24 E HN 0.247 nan 8.360 nan 0.000 0.466 25 E N -0.475 119.752 120.200 0.046 0.000 2.562 25 E HA 0.091 4.441 4.350 -0.000 0.000 0.214 25 E C 0.438 177.049 176.600 0.018 0.000 0.979 25 E CA -0.035 56.381 56.400 0.027 0.000 1.002 25 E CB 0.309 30.023 29.700 0.024 0.000 1.048 25 E HN 0.182 nan 8.360 nan 0.000 0.488 26 N N 0.331 119.050 118.700 0.031 0.000 2.236 26 N HA 0.166 4.906 4.740 -0.000 0.000 0.196 26 N C -0.080 175.437 175.510 0.012 0.000 1.114 26 N CA 0.651 53.709 53.050 0.014 0.000 0.859 26 N CB 1.551 40.050 38.487 0.020 0.000 0.982 26 N HN 0.122 nan 8.380 nan 0.000 0.493 27 G N -0.087 108.723 108.800 0.016 0.000 3.355 27 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 27 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 27 G C -0.500 174.404 174.900 0.007 0.000 1.097 27 G CA -0.647 44.457 45.100 0.006 0.000 0.881 27 G HN 0.051 nan 8.290 nan 0.000 0.550 28 T N 3.847 118.400 114.554 -0.001 0.000 2.761 28 T HA 0.632 4.982 4.350 -0.000 0.000 0.296 28 T C -1.243 173.446 174.700 -0.019 0.000 0.934 28 T CA -0.668 61.426 62.100 -0.010 0.000 1.091 28 T CB 0.383 69.242 68.868 -0.014 0.000 0.896 28 T HN 0.598 nan 8.240 nan 0.000 0.515 29 P HA 0.494 nan 4.420 nan 0.000 0.286 29 P C -0.719 176.556 177.300 -0.042 0.000 1.261 29 P CA -0.812 62.267 63.100 -0.036 0.000 0.821 29 P CB 0.675 32.350 31.700 -0.041 0.000 1.013 30 K N 0.862 121.237 120.400 -0.042 0.000 2.130 30 K HA 0.339 4.659 4.320 -0.000 0.000 0.268 30 K C -0.165 176.398 176.600 -0.062 0.000 0.983 30 K CA -0.433 55.830 56.287 -0.040 0.000 0.893 30 K CB 1.046 33.532 32.500 -0.023 0.000 1.066 30 K HN 0.389 nan 8.250 nan 0.000 0.450 31 T N 3.533 118.051 114.554 -0.059 0.000 2.871 31 T HA 0.077 4.427 4.350 -0.000 0.000 0.296 31 T C 0.222 174.846 174.700 -0.126 0.000 0.998 31 T CA 0.247 62.288 62.100 -0.098 0.000 1.162 31 T CB -0.401 68.452 68.868 -0.024 0.000 0.947 31 T HN 0.729 nan 8.240 nan 0.000 0.536 32 N N 1.255 119.771 118.700 -0.308 0.000 2.710 32 N HA 0.605 5.345 4.740 -0.000 0.000 0.257 32 N C -1.812 173.389 175.510 -0.515 0.000 1.327 32 N CA -1.011 51.896 53.050 -0.238 0.000 0.861 32 N CB 1.023 39.476 38.487 -0.057 0.000 1.532 32 N HN 0.325 nan 8.380 nan 0.000 0.499 33 F N -0.592 119.437 119.950 0.131 0.000 2.546 33 F HA 0.594 5.121 4.527 -0.000 0.000 0.320 33 F C 0.083 175.922 175.800 0.065 0.000 1.076 33 F CA -0.686 57.391 58.000 0.129 0.000 0.928 33 F CB 2.215 41.284 39.000 0.115 0.000 1.189 33 F HN 0.413 nan 8.300 nan 0.000 0.465 34 E N 1.653 121.967 120.200 0.190 0.000 2.256 34 E HA 0.615 4.965 4.350 -0.000 0.000 0.268 34 E C -1.823 174.800 176.600 0.038 0.000 0.877 34 E CA -0.536 55.917 56.400 0.088 0.000 0.757 34 E CB 2.717 32.439 29.700 0.038 0.000 1.183 34 E HN 0.447 nan 8.360 nan 0.000 0.418 35 V N 2.830 122.718 119.914 -0.042 0.000 2.540 35 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 35 V C 0.188 176.063 176.094 -0.365 0.000 1.035 35 V CA -0.669 61.501 62.300 -0.216 0.000 0.873 35 V CB 1.696 33.359 31.823 -0.265 0.000 0.992 35 V HN 0.840 nan 8.190 nan 0.000 0.428 36 T N 0.638 114.891 114.554 -0.501 0.000 2.907 36 T HA 0.863 5.213 4.350 -0.000 0.000 0.290 36 T C -1.137 173.099 174.700 -0.773 0.000 1.066 36 T CA -0.633 61.192 62.100 -0.458 0.000 1.012 36 T CB 2.023 70.801 68.868 -0.150 0.000 1.184 36 T HN 0.191 nan 8.240 nan 0.000 0.522 37 F N 0.504 120.493 119.950 0.064 0.000 2.547 37 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 37 F C -0.013 175.842 175.800 0.091 0.000 1.121 37 F CA -0.822 57.228 58.000 0.083 0.000 0.911 37 F CB 2.496 41.589 39.000 0.154 0.000 1.179 37 F HN 0.670 nan 8.300 nan 0.000 0.443 38 Q N 4.056 123.997 119.800 0.235 0.000 2.321 38 Q HA 0.369 4.709 4.340 -0.000 0.000 0.270 38 Q C -1.416 174.665 176.000 0.135 0.000 1.032 38 Q CA -0.778 55.112 55.803 0.144 0.000 0.784 38 Q CB 1.993 30.776 28.738 0.074 0.000 1.264 38 Q HN 0.661 nan 8.270 nan 0.000 0.448 39 L N 3.416 124.705 121.223 0.109 0.000 2.534 39 L HA 0.019 4.359 4.340 -0.000 0.000 0.271 39 L C 0.826 177.731 176.870 0.058 0.000 1.178 39 L CA 0.795 55.683 54.840 0.079 0.000 0.907 39 L CB 0.523 42.611 42.059 0.048 0.000 1.164 39 L HN 0.927 nan 8.230 nan 0.000 0.482 40 A N 4.644 127.498 122.820 0.057 0.000 1.944 40 A HA 0.179 4.499 4.320 -0.000 0.000 0.209 40 A C 0.768 178.379 177.584 0.044 0.000 1.328 40 A CA 0.856 52.918 52.037 0.042 0.000 0.693 40 A CB 0.234 19.257 19.000 0.037 0.000 0.994 40 A HN 0.846 nan 8.150 nan 0.000 0.485 41 N N -1.754 116.980 118.700 0.057 0.000 3.547 41 N HA 0.311 5.050 4.740 -0.000 0.000 0.347 41 N C -0.998 174.545 175.510 0.055 0.000 1.533 41 N CA -0.626 52.453 53.050 0.048 0.000 0.848 41 N CB 0.583 39.094 38.487 0.040 0.000 2.112 41 N HN 0.213 nan 8.380 nan 0.000 0.527 42 R N -1.543 118.982 120.500 0.042 0.000 2.855 42 R HA 0.494 4.834 4.340 -0.000 0.000 0.266 42 R C -1.664 174.652 176.300 0.027 0.000 1.034 42 R CA -0.633 55.489 56.100 0.036 0.000 0.944 42 R CB 1.358 31.672 30.300 0.022 0.000 1.219 42 R HN 0.651 nan 8.270 nan 0.000 0.474 43 D N 1.196 121.609 120.400 0.021 0.000 2.823 43 D HA 0.001 4.641 4.640 -0.000 0.000 0.255 43 D C 0.222 176.527 176.300 0.008 0.000 1.257 43 D CA 0.072 54.078 54.000 0.010 0.000 0.803 43 D CB 0.666 41.468 40.800 0.004 0.000 1.384 43 D HN 0.744 nan 8.370 nan 0.000 0.541 44 E N 0.232 120.436 120.200 0.007 0.000 2.338 44 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 44 E C 1.421 178.022 176.600 0.002 0.000 1.007 44 E CA 0.728 57.130 56.400 0.004 0.000 0.849 44 E CB 0.163 29.864 29.700 0.001 0.000 0.774 44 E HN 0.226 nan 8.360 nan 0.000 0.506 45 A N 1.779 124.600 122.820 0.001 0.000 1.930 45 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 45 A C 2.368 179.951 177.584 -0.001 0.000 1.175 45 A CA 1.372 53.408 52.037 -0.001 0.000 0.627 45 A CB -0.379 18.620 19.000 -0.002 0.000 0.815 45 A HN 0.387 nan 8.150 nan 0.000 0.443 46 A N -1.230 121.590 122.820 -0.001 0.000 2.275 46 A HA 0.353 4.673 4.320 -0.000 0.000 0.212 46 A C 0.727 178.314 177.584 0.004 0.000 1.201 46 A CA 0.327 52.363 52.037 -0.001 0.000 0.843 46 A CB -0.481 18.515 19.000 -0.007 0.000 0.873 46 A HN 0.434 nan 8.150 nan 0.000 0.492 47 K N -0.674 119.730 120.400 0.006 0.000 4.405 47 K HA -0.117 4.203 4.320 -0.000 0.000 0.287 47 K C -1.147 175.465 176.600 0.020 0.000 0.905 47 K CA 0.691 56.985 56.287 0.011 0.000 0.867 47 K CB -1.553 30.952 32.500 0.008 0.000 1.652 47 K HN 0.237 nan 8.250 nan 0.000 0.435 48 V N 0.838 120.768 119.914 0.027 0.000 2.777 48 V HA 0.302 4.422 4.120 -0.000 0.000 0.306 48 V C -0.156 175.975 176.094 0.061 0.000 1.112 48 V CA -0.815 61.514 62.300 0.048 0.000 0.917 48 V CB 2.514 34.364 31.823 0.044 0.000 1.018 48 V HN 0.362 nan 8.190 nan 0.000 0.426 49 T N 2.595 117.198 114.554 0.082 0.000 2.791 49 T HA 0.424 4.774 4.350 -0.000 0.000 0.288 49 T C -0.080 174.696 174.700 0.125 0.000 0.999 49 T CA -0.391 61.763 62.100 0.089 0.000 0.952 49 T CB 1.368 70.280 68.868 0.074 0.000 0.938 49 T HN 0.561 nan 8.240 nan 0.000 0.444 50 S N 3.699 119.480 115.700 0.134 0.000 2.499 50 S HA 0.576 5.046 4.470 -0.000 0.000 0.279 50 S C -0.230 174.411 174.600 0.069 0.000 1.219 50 S CA -0.722 57.551 58.200 0.122 0.000 1.062 50 S CB 0.318 63.644 63.200 0.209 0.000 0.978 50 S HN 0.520 nan 8.310 nan 0.000 0.489 51 I N 3.013 123.600 120.570 0.029 0.000 2.582 51 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 51 I C -0.858 175.288 176.117 0.048 0.000 1.066 51 I CA -0.710 60.645 61.300 0.091 0.000 1.053 51 I CB 2.252 40.354 38.000 0.169 0.000 1.241 51 I HN 0.271 nan 8.210 nan 0.000 0.421 52 V N 5.279 125.239 119.914 0.078 0.000 2.333 52 V HA 0.465 4.585 4.120 -0.000 0.000 0.274 52 V C 0.536 176.679 176.094 0.082 0.000 1.028 52 V CA -0.580 61.746 62.300 0.043 0.000 0.851 52 V CB 1.349 33.178 31.823 0.010 0.000 1.000 52 V HN 0.826 nan 8.190 nan 0.000 0.456 53 A N 5.486 128.350 122.820 0.075 0.000 2.328 53 A HA 0.765 5.085 4.320 -0.000 0.000 0.284 53 A C -0.488 177.046 177.584 -0.084 0.000 1.160 53 A CA -0.336 51.691 52.037 -0.017 0.000 0.818 53 A CB 0.831 19.880 19.000 0.082 0.000 1.087 53 A HN 0.685 nan 8.150 nan 0.000 0.504 54 V N 3.576 123.382 119.914 -0.180 0.000 2.577 54 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 54 V C -0.765 175.268 176.094 -0.101 0.000 1.042 54 V CA -0.469 61.780 62.300 -0.085 0.000 0.872 54 V CB 1.397 33.187 31.823 -0.054 0.000 0.998 54 V HN 0.850 nan 8.190 nan 0.000 0.423 55 L N 4.423 125.649 121.223 0.004 0.000 2.313 55 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 55 L C -0.397 176.589 176.870 0.193 0.000 1.013 55 L CA 0.273 55.163 54.840 0.082 0.000 0.816 55 L CB 1.576 43.698 42.059 0.105 0.000 1.236 55 L HN 0.811 nan 8.230 nan 0.000 0.419 56 Q N 4.585 124.483 119.800 0.163 0.000 2.333 56 Q HA 0.635 4.975 4.340 -0.000 0.000 0.267 56 Q C -1.784 174.315 176.000 0.165 0.000 1.012 56 Q CA -0.737 55.120 55.803 0.090 0.000 0.824 56 Q CB 1.609 30.336 28.738 -0.018 0.000 1.290 56 Q HN 0.660 nan 8.270 nan 0.000 0.449 57 F N 0.662 120.598 119.950 -0.023 0.000 2.613 57 F HA 0.813 5.340 4.527 -0.000 0.000 0.310 57 F C -1.843 173.844 175.800 -0.188 0.000 1.085 57 F CA -1.057 56.868 58.000 -0.125 0.000 0.945 57 F CB 1.179 40.211 39.000 0.054 0.000 1.298 57 F HN 0.160 nan 8.300 nan 0.000 0.455 58 V N 3.396 123.207 119.914 -0.172 0.000 2.686 58 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 58 V C -0.707 175.315 176.094 -0.120 0.000 1.065 58 V CA -0.678 61.537 62.300 -0.142 0.000 0.894 58 V CB 1.924 33.657 31.823 -0.149 0.000 1.004 58 V HN 0.749 nan 8.190 nan 0.000 0.424 59 I N 4.776 125.367 120.570 0.035 0.000 2.439 59 I HA 0.509 4.679 4.170 -0.000 0.000 0.285 59 I C -0.634 175.526 176.117 0.072 0.000 1.021 59 I CA -0.730 60.623 61.300 0.089 0.000 1.091 59 I CB 2.055 40.225 38.000 0.282 0.000 1.242 59 I HN 0.270 nan 8.210 nan 0.000 0.439 60 V N 6.717 126.606 119.914 -0.041 0.000 2.398 60 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 60 V C 0.182 176.102 176.094 -0.289 0.000 1.026 60 V CA -0.610 61.600 62.300 -0.149 0.000 0.868 60 V CB 1.431 33.188 31.823 -0.112 0.000 0.982 60 V HN 0.622 nan 8.190 nan 0.000 0.443 61 R N 1.988 122.116 120.500 -0.619 0.000 2.905 61 R HA 0.403 4.743 4.340 -0.000 0.000 0.260 61 R C 0.356 176.365 176.300 -0.486 0.000 1.086 61 R CA -0.861 54.858 56.100 -0.636 0.000 0.978 61 R CB 1.041 30.736 30.300 -1.009 0.000 1.215 61 R HN 0.578 nan 8.270 nan 0.000 0.480 62 D N 1.407 121.625 120.400 -0.305 0.000 2.158 62 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 62 D C 0.908 177.102 176.300 -0.178 0.000 0.995 62 D CA 1.780 55.667 54.000 -0.189 0.000 0.846 62 D CB 0.329 41.062 40.800 -0.111 0.000 0.941 62 D HN 0.484 nan 8.370 nan 0.000 0.456 63 E N -1.111 118.968 120.200 -0.201 0.000 2.447 63 E HA 0.163 4.513 4.350 -0.000 0.000 0.195 63 E C 0.014 176.648 176.600 0.056 0.000 1.028 63 E CA -0.009 56.387 56.400 -0.007 0.000 0.876 63 E CB 0.182 29.995 29.700 0.188 0.000 0.885 63 E HN 0.371 nan 8.360 nan 0.000 0.500 64 F N -3.286 116.600 119.950 -0.107 0.000 2.744 64 F HA 0.548 5.075 4.527 -0.000 0.000 0.311 64 F C -1.494 174.186 175.800 -0.199 0.000 1.144 64 F CA -1.717 56.133 58.000 -0.251 0.000 0.938 64 F CB 0.862 39.619 39.000 -0.406 0.000 1.292 64 F HN -0.364 nan 8.300 nan 0.000 0.444 65 V N 2.971 122.903 119.914 0.030 0.000 2.448 65 V HA 0.566 4.685 4.120 -0.000 0.000 0.295 65 V C -0.269 175.855 176.094 0.051 0.000 1.025 65 V CA -0.639 61.691 62.300 0.051 0.000 0.859 65 V CB 1.573 33.376 31.823 -0.033 0.000 0.988 65 V HN 0.732 nan 8.190 nan 0.000 0.431 66 I N 4.275 124.934 120.570 0.149 0.000 2.441 66 I HA 0.678 4.848 4.170 -0.000 0.000 0.295 66 I C 0.051 176.135 176.117 -0.055 0.000 0.994 66 I CA 0.014 61.324 61.300 0.016 0.000 1.144 66 I CB 2.158 40.220 38.000 0.104 0.000 1.314 66 I HN 0.812 nan 8.210 nan 0.000 0.445 67 S N 3.594 119.144 115.700 -0.251 0.000 2.588 67 S HA 1.004 5.474 4.470 -0.000 0.000 0.275 67 S C -0.549 173.508 174.600 -0.905 0.000 1.130 67 S CA -0.560 57.324 58.200 -0.527 0.000 0.855 67 S CB 2.507 65.504 63.200 -0.339 0.000 1.116 67 S HN 1.053 nan 8.310 nan 0.000 0.472 68 G N -0.326 107.566 108.800 -1.512 0.000 2.325 68 G HA2 0.506 4.466 3.960 -0.000 0.000 0.295 68 G HA3 0.506 4.466 3.960 -0.000 0.000 0.295 68 G C -2.183 172.238 174.900 -0.799 0.000 1.274 68 G CA -0.127 44.356 45.100 -1.029 0.000 0.857 68 G HN 1.452 nan 8.290 nan 0.000 0.499 69 V N 0.443 120.245 119.914 -0.188 0.000 2.612 69 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 69 V C -0.690 175.522 176.094 0.198 0.000 1.059 69 V CA -0.382 61.941 62.300 0.038 0.000 0.886 69 V CB 1.472 33.283 31.823 -0.021 0.000 1.007 69 V HN 0.678 nan 8.190 nan 0.000 0.426 70 I N 3.150 123.877 120.570 0.261 0.000 2.509 70 I HA 0.656 4.826 4.170 -0.000 0.000 0.293 70 I C 0.051 176.263 176.117 0.158 0.000 1.020 70 I CA -0.014 61.415 61.300 0.215 0.000 1.088 70 I CB 2.381 40.502 38.000 0.202 0.000 1.267 70 I HN 0.576 nan 8.210 nan 0.000 0.430 71 S N 4.729 120.542 115.700 0.188 0.000 2.566 71 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 71 S C -0.792 173.882 174.600 0.123 0.000 1.083 71 S CA -0.718 57.562 58.200 0.132 0.000 0.978 71 S CB 2.405 65.684 63.200 0.131 0.000 1.073 71 S HN 0.639 nan 8.310 nan 0.000 0.491 75 H N 3.026 122.112 119.070 0.025 0.000 2.724 75 H HA 0.333 4.888 4.556 -0.000 0.000 0.278 75 H C -0.209 175.134 175.328 0.026 0.000 1.159 75 H CA -0.194 55.871 56.048 0.028 0.000 1.254 75 H CB 0.645 30.419 29.762 0.021 0.000 1.412 75 H HN 0.554 nan 8.280 nan 0.000 0.488 76 I N 3.956 124.599 120.570 0.121 0.000 2.436 76 I HA -0.046 4.124 4.170 -0.000 0.000 0.289 76 I C 0.432 176.599 176.117 0.083 0.000 1.083 76 I CA -0.226 61.128 61.300 0.090 0.000 1.372 76 I CB 0.394 38.462 38.000 0.114 0.000 1.408 76 I HN 0.254 nan 8.210 nan 0.000 0.516 77 Q N 4.599 124.437 119.800 0.062 0.000 2.293 77 Q HA 0.252 4.592 4.340 -0.000 0.000 0.251 77 Q C 1.072 177.094 176.000 0.036 0.000 0.930 77 Q CA 0.160 55.990 55.803 0.045 0.000 0.893 77 Q CB 1.253 30.011 28.738 0.033 0.000 1.215 77 Q HN 0.946 nan 8.270 nan 0.000 0.425 78 G N 2.249 111.066 108.800 0.028 0.000 2.153 78 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 78 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 78 G C -0.061 174.851 174.900 0.021 0.000 0.994 78 G CA 0.138 45.251 45.100 0.020 0.000 0.698 78 G HN 0.368 nan 8.290 nan 0.000 0.521 79 R N -1.027 119.490 120.500 0.028 0.000 2.744 79 R HA 0.700 5.040 4.340 -0.000 0.000 0.279 79 R C -0.735 175.573 176.300 0.014 0.000 0.977 79 R CA -0.906 55.207 56.100 0.022 0.000 0.906 79 R CB 1.621 31.948 30.300 0.046 0.000 1.197 79 R HN 0.179 nan 8.270 nan 0.000 0.463 80 L N 3.826 125.044 121.223 -0.009 0.000 2.401 80 L HA 0.454 4.794 4.340 -0.000 0.000 0.263 80 L C -0.809 176.031 176.870 -0.050 0.000 1.004 80 L CA -0.541 54.289 54.840 -0.018 0.000 0.881 80 L CB 1.233 43.284 42.059 -0.014 0.000 1.219 80 L HN 0.412 nan 8.230 nan 0.000 0.441 81 I N 2.732 123.259 120.570 -0.073 0.000 2.353 81 I HA 0.289 4.459 4.170 -0.000 0.000 0.293 81 I C 1.039 177.089 176.117 -0.111 0.000 0.992 81 I CA 0.062 61.272 61.300 -0.150 0.000 1.268 81 I CB 1.172 39.000 38.000 -0.286 0.000 1.387 81 I HN 0.446 nan 8.210 nan 0.000 0.478 82 N N 4.027 122.659 118.700 -0.113 0.000 2.368 82 N HA 0.015 4.755 4.740 -0.000 0.000 0.178 82 N C 0.017 175.481 175.510 -0.077 0.000 1.021 82 N CA 0.558 53.564 53.050 -0.074 0.000 0.875 82 N CB 0.245 38.697 38.487 -0.059 0.000 1.020 82 N HN 0.749 nan 8.380 nan 0.000 0.433 83 E N -0.263 119.869 120.200 -0.113 0.000 2.343 83 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 83 E C -2.497 173.992 176.600 -0.184 0.000 0.895 83 E CA -1.888 54.452 56.400 -0.099 0.000 0.767 83 E CB 2.468 32.133 29.700 -0.059 0.000 1.248 83 E HN -0.236 nan 8.360 nan 0.000 0.440 84 P HA -0.184 nan 4.420 nan 0.000 0.218 84 P C 1.339 178.578 177.300 -0.102 0.000 1.148 84 P CA 1.573 64.616 63.100 -0.096 0.000 0.822 84 P CB 0.052 31.860 31.700 0.179 0.000 0.784 85 S N -0.609 115.065 115.700 -0.043 0.000 2.500 85 S HA -0.145 4.325 4.470 -0.000 0.000 0.239 85 S C 1.720 176.277 174.600 -0.072 0.000 0.989 85 S CA 0.807 59.002 58.200 -0.009 0.000 0.951 85 S CB -1.060 62.143 63.200 0.005 0.000 0.759 85 S HN 0.256 nan 8.310 nan 0.000 0.523 86 E N 0.258 120.336 120.200 -0.204 0.000 2.204 86 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 86 E C -0.469 176.018 176.600 -0.189 0.000 0.990 86 E CA 0.378 56.642 56.400 -0.227 0.000 0.821 86 E CB -0.153 29.351 29.700 -0.327 0.000 0.750 86 E HN 0.544 nan 8.360 nan 0.000 0.477 87 F N 1.428 121.330 119.950 -0.080 0.000 2.529 87 F HA -0.021 4.506 4.527 -0.000 0.000 0.365 87 F C 1.267 177.018 175.800 -0.082 0.000 1.102 87 F CA -0.576 57.351 58.000 -0.121 0.000 1.271 87 F CB 0.420 39.275 39.000 -0.242 0.000 1.120 87 F HN -0.187 nan 8.300 nan 0.000 0.579 88 S N 2.369 118.158 115.700 0.147 0.000 2.645 88 S HA 0.151 4.621 4.470 -0.000 0.000 0.266 88 S C 0.889 175.515 174.600 0.043 0.000 1.258 88 S CA -0.661 57.580 58.200 0.069 0.000 0.990 88 S CB 0.955 64.181 63.200 0.043 0.000 0.967 88 S HN 0.721 nan 8.310 nan 0.000 0.556 89 Q N 0.137 119.956 119.800 0.032 0.000 2.135 89 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 89 Q C 1.110 177.109 176.000 -0.002 0.000 0.981 89 Q CA 1.933 57.751 55.803 0.024 0.000 0.856 89 Q CB -0.267 28.487 28.738 0.026 0.000 0.902 89 Q HN 0.724 nan 8.270 nan 0.000 0.425 90 D N 0.237 120.632 120.400 -0.009 0.000 2.183 90 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 90 D C 1.446 177.708 176.300 -0.064 0.000 0.969 90 D CA 0.866 54.850 54.000 -0.026 0.000 0.842 90 D CB -0.004 40.786 40.800 -0.016 0.000 0.957 90 D HN 0.310 nan 8.370 nan 0.000 0.484 91 E N 0.145 120.299 120.200 -0.078 0.000 2.072 91 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 91 E C 2.197 178.583 176.600 -0.357 0.000 0.985 91 E CA 0.487 56.776 56.400 -0.185 0.000 0.801 91 E CB 0.162 29.802 29.700 -0.101 0.000 0.750 91 E HN 0.053 nan 8.360 nan 0.000 0.452 92 V N 1.550 121.296 119.914 -0.281 0.000 2.295 92 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 92 V C 2.385 178.447 176.094 -0.054 0.000 1.049 92 V CA 2.027 64.185 62.300 -0.237 0.000 1.024 92 V CB -0.454 31.376 31.823 0.013 0.000 0.648 92 V HN 0.307 nan 8.190 nan 0.000 0.447 93 E N 0.492 120.663 120.200 -0.047 0.000 2.049 93 E HA -0.334 4.016 4.350 -0.000 0.000 0.198 93 E C 2.229 178.791 176.600 -0.064 0.000 1.007 93 E CA 1.789 58.166 56.400 -0.039 0.000 0.809 93 E CB -0.279 29.401 29.700 -0.034 0.000 0.749 93 E HN 0.582 nan 8.360 nan 0.000 0.450 94 N N 0.824 119.470 118.700 -0.089 0.000 2.037 94 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 94 N C 2.034 177.482 175.510 -0.103 0.000 1.034 94 N CA 1.692 54.683 53.050 -0.098 0.000 0.861 94 N CB -0.495 37.919 38.487 -0.120 0.000 1.039 94 N HN 0.254 nan 8.380 nan 0.000 0.427 95 L N -0.125 121.007 121.223 -0.151 0.000 2.093 95 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 95 L C 2.414 179.317 176.870 0.056 0.000 1.085 95 L CA 1.207 55.990 54.840 -0.095 0.000 0.755 95 L CB -0.474 41.412 42.059 -0.290 0.000 0.904 95 L HN 0.198 nan 8.230 nan 0.000 0.435 96 A N -0.231 122.638 122.820 0.081 0.000 2.016 96 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 96 A C 2.530 180.051 177.584 -0.104 0.000 1.162 96 A CA 1.100 53.144 52.037 0.011 0.000 0.662 96 A CB -0.405 18.595 19.000 0.001 0.000 0.812 96 A HN 0.354 nan 8.150 nan 0.000 0.450 97 A N 0.964 123.722 122.820 -0.104 0.000 1.892 97 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 97 A C 0.172 177.677 177.584 -0.132 0.000 1.188 97 A CA 2.054 54.008 52.037 -0.138 0.000 0.631 97 A CB -1.683 17.264 19.000 -0.090 0.000 0.822 97 A HN 0.467 nan 8.150 nan 0.000 0.447 98 P HA -0.048 nan 4.420 nan 0.000 0.221 98 P C 1.342 178.598 177.300 -0.074 0.000 1.150 98 P CA 0.622 63.684 63.100 -0.064 0.000 0.800 98 P CB -0.098 31.580 31.700 -0.036 0.000 0.787 99 L N -1.433 119.736 121.223 -0.091 0.000 2.027 99 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 99 L C 2.416 179.181 176.870 -0.175 0.000 1.074 99 L CA 1.297 56.083 54.840 -0.090 0.000 0.745 99 L CB -1.074 40.941 42.059 -0.073 0.000 0.898 99 L HN -0.060 nan 8.230 nan 0.000 0.433 100 L N -0.247 120.780 121.223 -0.327 0.000 2.046 100 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 100 L C 2.641 179.350 176.870 -0.267 0.000 1.077 100 L CA 1.072 55.543 54.840 -0.615 0.000 0.747 100 L CB -0.462 40.877 42.059 -1.199 0.000 0.896 100 L HN 0.263 nan 8.230 nan 0.000 0.432 101 E N 0.789 120.902 120.200 -0.145 0.000 2.110 101 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 101 E C 2.131 178.727 176.600 -0.008 0.000 0.988 101 E CA 1.285 57.675 56.400 -0.017 0.000 0.804 101 E CB -0.083 29.600 29.700 -0.029 0.000 0.745 101 E HN 0.242 nan 8.360 nan 0.000 0.458 102 I N 0.250 120.796 120.570 -0.040 0.000 2.163 102 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 102 I C 2.251 178.346 176.117 -0.037 0.000 1.085 102 I CA 0.926 62.205 61.300 -0.036 0.000 1.347 102 I CB -0.899 37.083 38.000 -0.030 0.000 1.044 102 I HN 0.107 nan 8.210 nan 0.000 0.408 103 V N 0.930 120.813 119.914 -0.051 0.000 2.427 103 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 103 V C 2.578 178.729 176.094 0.095 0.000 1.051 103 V CA 1.831 64.096 62.300 -0.059 0.000 1.048 103 V CB -0.724 30.919 31.823 -0.300 0.000 0.666 103 V HN 0.416 nan 8.190 nan 0.000 0.456 104 K N 0.305 120.806 120.400 0.168 0.000 2.032 104 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 104 K C 2.357 179.019 176.600 0.103 0.000 1.048 104 K CA 1.714 58.101 56.287 0.166 0.000 0.927 104 K CB -0.141 32.477 32.500 0.196 0.000 0.712 104 K HN 0.358 nan 8.250 nan 0.000 0.441 105 R N 0.314 120.845 120.500 0.052 0.000 2.075 105 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 105 R C 2.478 178.794 176.300 0.025 0.000 1.126 105 R CA 1.349 57.473 56.100 0.040 0.000 0.963 105 R CB -0.341 29.958 30.300 -0.002 0.000 0.858 105 R HN 0.208 nan 8.270 nan 0.000 0.435 106 L N -0.022 121.154 121.223 -0.079 0.000 2.017 106 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 106 L C 2.281 179.070 176.870 -0.134 0.000 1.073 106 L CA 1.483 56.158 54.840 -0.274 0.000 0.745 106 L CB -0.561 41.091 42.059 -0.678 0.000 0.894 106 L HN 0.240 nan 8.230 nan 0.000 0.432 107 T N -1.471 113.130 114.554 0.078 0.000 2.821 107 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 107 T C 1.628 176.393 174.700 0.108 0.000 1.046 107 T CA 1.340 63.556 62.100 0.194 0.000 1.139 107 T CB -0.372 68.658 68.868 0.269 0.000 0.871 107 T HN 0.320 nan 8.240 nan 0.000 0.454 108 Y N 2.271 122.576 120.300 0.008 0.000 2.097 108 Y HA -0.165 4.385 4.550 -0.000 0.000 0.282 108 Y C 2.443 178.321 175.900 -0.036 0.000 1.152 108 Y CA 1.502 59.598 58.100 -0.007 0.000 1.136 108 Y CB -0.173 38.281 38.460 -0.010 0.000 0.975 108 Y HN 0.071 nan 8.280 nan 0.000 0.498 109 E N -0.381 119.749 120.200 -0.117 0.000 2.072 109 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 109 E C 2.447 178.906 176.600 -0.234 0.000 0.985 109 E CA 1.385 57.659 56.400 -0.211 0.000 0.801 109 E CB -0.517 29.141 29.700 -0.070 0.000 0.750 109 E HN 0.437 nan 8.360 nan 0.000 0.452 110 V N 1.705 121.506 119.914 -0.187 0.000 2.307 110 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 110 V C 2.764 178.672 176.094 -0.310 0.000 1.045 110 V CA 2.261 64.428 62.300 -0.222 0.000 1.024 110 V CB -0.994 30.763 31.823 -0.109 0.000 0.651 110 V HN 0.441 nan 8.190 nan 0.000 0.449 111 T N -1.509 112.892 114.554 -0.256 0.000 2.857 111 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 111 T C 1.744 176.322 174.700 -0.204 0.000 1.048 111 T CA 1.517 63.479 62.100 -0.230 0.000 1.139 111 T CB -0.313 68.478 68.868 -0.127 0.000 0.874 111 T HN 0.423 nan 8.240 nan 0.000 0.455 112 E N 1.592 121.616 120.200 -0.293 0.000 2.086 112 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 112 E C 1.915 178.390 176.600 -0.208 0.000 1.012 112 E CA 1.641 57.860 56.400 -0.302 0.000 0.812 112 E CB -0.690 28.703 29.700 -0.511 0.000 0.743 112 E HN 0.721 nan 8.360 nan 0.000 0.453 113 I N -0.092 120.347 120.570 -0.219 0.000 2.277 113 I HA -0.134 4.036 4.170 -0.000 0.000 0.243 113 I C 2.389 178.402 176.117 -0.173 0.000 1.094 113 I CA 0.887 62.081 61.300 -0.175 0.000 1.393 113 I CB -0.356 37.539 38.000 -0.175 0.000 1.078 113 I HN 0.202 nan 8.210 nan 0.000 0.417 114 A N 0.647 123.319 122.820 -0.247 0.000 1.930 114 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 114 A C 2.153 179.677 177.584 -0.100 0.000 1.175 114 A CA 1.475 53.358 52.037 -0.257 0.000 0.627 114 A CB -0.471 18.174 19.000 -0.591 0.000 0.815 114 A HN 0.439 nan 8.150 nan 0.000 0.443 115 L N -2.019 119.165 121.223 -0.065 0.000 2.672 115 L HA 0.165 4.505 4.340 -0.000 0.000 0.236 115 L C 0.183 177.048 176.870 -0.008 0.000 1.092 115 L CA 0.459 55.305 54.840 0.011 0.000 0.887 115 L CB 0.057 42.161 42.059 0.076 0.000 1.168 115 L HN 0.449 nan 8.230 nan 0.000 0.502 116 D N 1.986 122.360 120.400 -0.043 0.000 3.133 116 D HA -0.238 4.402 4.640 -0.000 0.000 0.239 116 D C -0.016 176.271 176.300 -0.023 0.000 1.136 116 D CA 0.701 54.675 54.000 -0.043 0.000 0.898 116 D CB -0.124 40.654 40.800 -0.035 0.000 0.959 116 D HN 0.436 nan 8.370 nan 0.000 0.415 117 R N 1.445 121.929 120.500 -0.027 0.000 3.791 117 R HA 0.282 4.622 4.340 -0.000 0.000 0.261 117 R C -3.190 173.100 176.300 -0.017 0.000 0.979 117 R CA -1.185 54.913 56.100 -0.005 0.000 1.020 117 R CB 0.433 30.744 30.300 0.017 0.000 1.256 117 R HN 0.017 nan 8.270 nan 0.000 0.563 118 P HA 0.107 nan 4.420 nan 0.000 0.265 118 P C -0.030 177.267 177.300 -0.005 0.000 1.193 118 P CA 0.321 63.426 63.100 0.009 0.000 0.765 118 P CB 0.621 32.354 31.700 0.055 0.000 0.823 119 G N 2.608 111.339 108.800 -0.116 0.000 2.391 119 G HA2 0.140 4.100 3.960 -0.000 0.000 0.234 119 G HA3 0.140 4.100 3.960 -0.000 0.000 0.234 119 G C -0.116 174.852 174.900 0.114 0.000 1.284 119 G CA -0.404 44.567 45.100 -0.215 0.000 0.873 119 G HN 0.380 nan 8.290 nan 0.000 0.549 120 V N 1.526 121.513 119.914 0.122 0.000 2.572 120 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 120 V C 1.051 177.279 176.094 0.223 0.000 1.039 120 V CA 0.372 62.784 62.300 0.187 0.000 1.055 120 V CB 1.355 33.327 31.823 0.247 0.000 0.969 120 V HN 0.828 nan 8.190 nan 0.000 0.482 121 T N 7.265 121.912 114.554 0.154 0.000 2.893 121 T HA 0.503 4.853 4.350 -0.000 0.000 0.324 121 T C -0.459 174.226 174.700 -0.025 0.000 1.082 121 T CA -0.570 61.577 62.100 0.079 0.000 0.983 121 T CB -0.221 68.669 68.868 0.037 0.000 1.005 121 T HN 0.413 nan 8.240 nan 0.000 0.475 122 L N 4.335 125.501 121.223 -0.094 0.000 2.426 122 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 122 L C 0.539 177.102 176.870 -0.511 0.000 1.169 122 L CA -0.356 54.295 54.840 -0.315 0.000 0.836 122 L CB 0.518 42.309 42.059 -0.446 0.000 1.112 122 L HN 0.507 nan 8.230 nan 0.000 0.465 123 E N 2.990 122.870 120.200 -0.533 0.000 2.241 123 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 123 E C -1.025 175.319 176.600 -0.426 0.000 0.882 123 E CA -0.390 55.765 56.400 -0.408 0.000 0.769 123 E CB 2.084 31.688 29.700 -0.160 0.000 1.185 123 E HN 0.200 nan 8.360 nan 0.000 0.415 124 F N 0.000 119.899 119.950 -0.085 0.000 2.286 124 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 124 F CA 0.000 57.923 58.000 -0.129 0.000 1.383 124 F CB 0.000 38.827 39.000 -0.288 0.000 1.145 124 F HN 0.000 nan 8.300 nan 0.000 0.574