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 1f9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PATLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.430 174.700 -0.451 0.000 1.109 1 T CA 0.000 61.921 62.100 -0.298 0.000 1.349 1 T CB 0.000 68.640 68.868 -0.380 0.000 0.612 2 V N 2.226 121.879 119.914 -0.435 0.000 2.385 2 V HA 0.689 4.979 4.120 0.282 0.000 0.269 2 V C 0.576 176.250 176.094 -0.701 0.000 1.043 2 V CA -0.503 61.467 62.300 -0.550 0.000 0.906 2 V CB 0.809 32.328 31.823 -0.507 0.000 0.995 2 V HN 1.102 nan 8.190 nan 0.000 0.467 3 A N 5.309 127.713 122.820 -0.693 0.000 2.301 3 A HA 0.765 5.255 4.320 0.282 0.000 0.312 3 A C -1.092 176.202 177.584 -0.483 0.000 1.182 3 A CA -0.359 51.372 52.037 -0.510 0.000 0.826 3 A CB 0.365 19.176 19.000 -0.315 0.000 1.134 3 A HN 0.716 nan 8.150 nan 0.000 0.501 4 Y N 1.691 121.950 120.300 -0.069 0.000 2.331 4 Y HA 0.541 5.260 4.550 0.281 0.000 0.338 4 Y C 0.010 175.912 175.900 0.003 0.000 0.976 4 Y CA -0.272 57.804 58.100 -0.040 0.000 1.137 4 Y CB 1.402 39.828 38.460 -0.056 0.000 1.172 4 Y HN 0.473 nan 8.280 nan 0.000 0.478 5 I N 3.283 123.932 120.570 0.131 0.000 2.406 5 I HA 0.602 4.941 4.170 0.282 0.000 0.290 5 I C -0.225 175.945 176.117 0.089 0.000 0.999 5 I CA -0.963 60.395 61.300 0.096 0.000 1.124 5 I CB 1.626 39.666 38.000 0.066 0.000 1.289 5 I HN 0.665 nan 8.210 nan 0.000 0.441 6 A N 7.725 130.581 122.820 0.061 0.000 2.331 6 A HA 0.776 5.265 4.320 0.282 0.000 0.283 6 A C -0.448 177.162 177.584 0.044 0.000 1.142 6 A CA -0.289 51.774 52.037 0.043 0.000 0.812 6 A CB 0.331 19.321 19.000 -0.017 0.000 1.074 6 A HN 0.678 nan 8.150 nan 0.000 0.497 7 I N 1.963 122.562 120.570 0.048 0.000 2.406 7 I HA 0.572 4.912 4.170 0.282 0.000 0.290 7 I C 0.562 176.682 176.117 0.005 0.000 0.999 7 I CA -0.334 60.977 61.300 0.017 0.000 1.124 7 I CB 2.231 40.226 38.000 -0.008 0.000 1.289 7 I HN 0.714 nan 8.210 nan 0.000 0.441 8 G N 2.889 111.692 108.800 0.006 0.000 2.571 8 G HA2 0.628 4.757 3.960 0.282 0.000 0.304 8 G HA3 0.628 4.757 3.960 0.282 0.000 0.304 8 G C -1.534 173.407 174.900 0.068 0.000 1.314 8 G CA -0.506 44.621 45.100 0.046 0.000 0.975 8 G HN 0.484 nan 8.290 nan 0.000 0.485 9 S N 0.153 115.889 115.700 0.061 0.000 2.566 9 S HA 0.483 5.123 4.470 0.282 0.000 0.273 9 S C -0.342 174.119 174.600 -0.231 0.000 1.157 9 S CA -0.690 57.463 58.200 -0.079 0.000 0.938 9 S CB 1.251 64.343 63.200 -0.180 0.000 1.087 9 S HN 0.936 nan 8.310 nan 0.000 0.474 10 N N 4.544 123.009 118.700 -0.392 0.000 2.167 10 N HA 0.263 5.173 4.740 0.282 0.000 0.234 10 N C -0.761 174.598 175.510 -0.253 0.000 1.312 10 N CA -0.159 52.606 53.050 -0.474 0.000 0.861 10 N CB -0.119 37.730 38.487 -1.062 0.000 1.217 10 N HN 0.500 nan 8.380 nan 0.000 0.504 11 L N -0.214 120.908 121.223 -0.169 0.000 2.350 11 L HA 0.755 5.264 4.340 0.282 0.000 0.260 11 L C 0.128 176.958 176.870 -0.067 0.000 1.015 11 L CA -1.088 53.694 54.840 -0.096 0.000 0.821 11 L CB 2.026 44.039 42.059 -0.076 0.000 1.370 11 L HN 0.027 nan 8.230 nan 0.000 0.416 12 A N 1.580 124.376 122.820 -0.040 0.000 2.739 12 A HA -0.143 4.346 4.320 0.282 0.000 0.296 12 A C 0.448 178.015 177.584 -0.028 0.000 1.488 12 A CA 0.658 52.678 52.037 -0.028 0.000 0.746 12 A CB -2.003 16.979 19.000 -0.030 0.000 1.047 12 A HN 1.028 nan 8.150 nan 0.000 0.477 13 S N -2.942 112.753 115.700 -0.010 0.000 3.634 13 S HA -0.108 4.531 4.470 0.282 0.000 0.501 13 S C -0.983 173.580 174.600 -0.062 0.000 0.789 13 S CA 0.401 58.606 58.200 0.008 0.000 1.378 13 S CB -1.049 62.159 63.200 0.013 0.000 0.896 13 S HN 0.656 nan 8.310 nan 0.000 0.703 14 P HA -0.129 nan 4.420 nan 0.000 0.217 14 P C 1.686 178.714 177.300 -0.454 0.000 1.148 14 P CA 0.542 63.451 63.100 -0.318 0.000 0.828 14 P CB 0.148 31.560 31.700 -0.481 0.000 0.783 15 L N 0.193 121.185 121.223 -0.386 0.000 2.056 15 L HA -0.151 4.359 4.340 0.282 0.000 0.207 15 L C 2.002 178.735 176.870 -0.229 0.000 1.078 15 L CA 1.923 56.530 54.840 -0.388 0.000 0.749 15 L CB -1.290 40.718 42.059 -0.086 0.000 0.901 15 L HN -0.063 nan 8.230 nan 0.000 0.433 16 E N -1.058 119.072 120.200 -0.118 0.000 2.077 16 E HA -0.237 4.282 4.350 0.282 0.000 0.193 16 E C 2.131 178.668 176.600 -0.106 0.000 0.989 16 E CA 1.215 57.569 56.400 -0.076 0.000 0.800 16 E CB -0.140 29.538 29.700 -0.036 0.000 0.746 16 E HN 0.542 nan 8.360 nan 0.000 0.452 17 Q N 0.271 119.987 119.800 -0.140 0.000 2.084 17 Q HA -0.130 4.379 4.340 0.282 0.000 0.202 17 Q C 2.461 178.359 176.000 -0.171 0.000 0.978 17 Q CA 1.116 56.838 55.803 -0.136 0.000 0.844 17 Q CB -0.374 28.279 28.738 -0.141 0.000 0.898 17 Q HN 0.243 nan 8.270 nan 0.000 0.426 18 V N 2.171 121.911 119.914 -0.289 0.000 2.453 18 V HA -0.199 4.090 4.120 0.282 0.000 0.247 18 V C 1.853 177.814 176.094 -0.221 0.000 1.048 18 V CA 1.460 63.556 62.300 -0.341 0.000 1.049 18 V CB -0.577 30.839 31.823 -0.679 0.000 0.672 18 V HN 0.313 nan 8.190 nan 0.000 0.457 19 N N 1.120 119.720 118.700 -0.168 0.000 2.120 19 N HA -0.131 4.779 4.740 0.282 0.000 0.188 19 N C 1.918 177.417 175.510 -0.017 0.000 1.024 19 N CA 1.724 54.759 53.050 -0.026 0.000 0.852 19 N CB -0.573 37.921 38.487 0.012 0.000 1.003 19 N HN 0.487 nan 8.380 nan 0.000 0.424 20 A N 0.958 123.755 122.820 -0.039 0.000 1.933 20 A HA 0.044 4.534 4.320 0.282 0.000 0.218 20 A C 2.366 179.940 177.584 -0.015 0.000 1.175 20 A CA 1.887 53.911 52.037 -0.021 0.000 0.628 20 A CB -0.791 18.193 19.000 -0.027 0.000 0.814 20 A HN 0.323 nan 8.150 nan 0.000 0.444 21 A N -0.244 122.556 122.820 -0.033 0.000 1.902 21 A HA -0.015 4.474 4.320 0.282 0.000 0.217 21 A C 2.152 179.737 177.584 0.003 0.000 1.181 21 A CA 1.429 53.456 52.037 -0.018 0.000 0.623 21 A CB -0.576 18.402 19.000 -0.036 0.000 0.818 21 A HN 0.472 nan 8.150 nan 0.000 0.443 22 L N -0.532 120.695 121.223 0.008 0.000 2.046 22 L HA -0.208 4.302 4.340 0.282 0.000 0.208 22 L C 2.637 179.526 176.870 0.032 0.000 1.077 22 L CA 1.941 56.802 54.840 0.035 0.000 0.747 22 L CB -0.433 41.669 42.059 0.071 0.000 0.896 22 L HN 0.490 nan 8.230 nan 0.000 0.432 23 K N 0.548 120.963 120.400 0.026 0.000 2.026 23 K HA -0.203 4.287 4.320 0.282 0.000 0.208 23 K C 2.133 178.746 176.600 0.023 0.000 1.048 23 K CA 1.486 57.787 56.287 0.023 0.000 0.929 23 K CB -0.101 32.411 32.500 0.019 0.000 0.713 23 K HN 0.258 nan 8.250 nan 0.000 0.439 24 A N 1.354 124.187 122.820 0.021 0.000 1.930 24 A HA -0.087 4.402 4.320 0.282 0.000 0.217 24 A C 2.136 179.739 177.584 0.032 0.000 1.175 24 A CA 1.136 53.190 52.037 0.028 0.000 0.627 24 A CB -0.564 18.452 19.000 0.028 0.000 0.815 24 A HN 0.334 nan 8.150 nan 0.000 0.443 25 L N -0.570 120.669 121.223 0.028 0.000 2.079 25 L HA -0.173 4.337 4.340 0.282 0.000 0.210 25 L C 2.677 179.556 176.870 0.014 0.000 1.081 25 L CA 1.176 56.029 54.840 0.023 0.000 0.752 25 L CB -0.621 41.451 42.059 0.022 0.000 0.896 25 L HN 0.494 nan 8.230 nan 0.000 0.433 26 G N -1.353 107.459 108.800 0.020 0.000 2.598 26 G HA2 -0.171 3.958 3.960 0.282 0.000 0.215 26 G HA3 -0.171 3.958 3.960 0.282 0.000 0.215 26 G C 0.934 175.846 174.900 0.020 0.000 1.131 26 G CA 0.428 45.543 45.100 0.024 0.000 0.785 26 G HN 0.301 nan 8.290 nan 0.000 0.539 27 D N 0.045 120.456 120.400 0.019 0.000 2.349 27 D HA 0.135 4.945 4.640 0.282 0.000 0.214 27 D C 1.025 177.331 176.300 0.010 0.000 1.063 27 D CA -0.270 53.741 54.000 0.019 0.000 0.847 27 D CB 0.520 41.337 40.800 0.028 0.000 0.933 27 D HN 0.272 nan 8.370 nan 0.000 0.513 28 I N 2.966 123.529 120.570 -0.012 0.000 2.618 28 I HA 0.029 4.369 4.170 0.282 0.000 0.284 28 I C -1.917 174.131 176.117 -0.115 0.000 1.146 28 I CA -1.430 59.816 61.300 -0.090 0.000 1.425 28 I CB 0.399 38.315 38.000 -0.141 0.000 1.383 28 I HN -0.282 nan 8.210 nan 0.000 0.562 29 P HA 0.020 nan 4.420 nan 0.000 0.269 29 P C -0.191 177.050 177.300 -0.099 0.000 1.215 29 P CA 0.062 63.109 63.100 -0.088 0.000 0.780 29 P CB 0.373 32.037 31.700 -0.060 0.000 0.898 30 E N -1.710 118.466 120.200 -0.040 0.000 2.586 30 E HA -0.146 4.373 4.350 0.282 0.000 0.259 30 E C -0.604 175.974 176.600 -0.037 0.000 1.107 30 E CA 1.092 57.479 56.400 -0.023 0.000 0.754 30 E CB -2.139 27.544 29.700 -0.028 0.000 1.335 30 E HN 0.480 nan 8.360 nan 0.000 0.411 31 S N -0.171 115.508 115.700 -0.034 0.000 2.579 31 S HA 0.712 5.352 4.470 0.282 0.000 0.272 31 S C -0.561 174.041 174.600 0.004 0.000 1.141 31 S CA -0.815 57.337 58.200 -0.079 0.000 0.843 31 S CB 2.522 65.656 63.200 -0.109 0.000 1.122 31 S HN 0.381 nan 8.310 nan 0.000 0.468 32 H N -0.684 118.347 119.070 -0.066 0.000 3.079 32 H HA 0.496 5.222 4.556 0.284 0.000 0.356 32 H C -1.579 173.712 175.328 -0.063 0.000 1.221 32 H CA -0.852 55.163 56.048 -0.055 0.000 1.185 32 H CB 0.343 30.077 29.762 -0.046 0.000 1.882 32 H HN 0.509 nan 8.280 nan 0.000 0.543 33 I N 2.853 123.474 120.570 0.086 0.000 2.648 33 I HA -0.099 4.241 4.170 0.282 0.000 0.284 33 I C 1.213 177.383 176.117 0.088 0.000 1.153 33 I CA -0.004 61.315 61.300 0.031 0.000 1.426 33 I CB 0.796 38.819 38.000 0.037 0.000 1.381 33 I HN 0.499 nan 8.210 nan 0.000 0.571 34 L N 4.448 125.678 121.223 0.012 0.000 2.269 34 L HA 0.200 4.709 4.340 0.282 0.000 0.200 34 L C 0.279 177.163 176.870 0.024 0.000 1.069 34 L CA 0.771 55.628 54.840 0.029 0.000 0.804 34 L CB -0.012 42.025 42.059 -0.037 0.000 0.987 34 L HN 0.600 nan 8.230 nan 0.000 0.468 35 T N -0.212 114.352 114.554 0.017 0.000 2.956 35 T HA 0.556 5.075 4.350 0.282 0.000 0.312 35 T C -0.828 173.902 174.700 0.049 0.000 1.151 35 T CA -0.405 61.715 62.100 0.033 0.000 1.024 35 T CB 2.906 71.803 68.868 0.048 0.000 1.140 35 T HN -0.290 nan 8.240 nan 0.000 0.473 36 V N 2.378 122.320 119.914 0.047 0.000 2.680 36 V HA 0.722 5.012 4.120 0.282 0.000 0.309 36 V C 0.580 176.713 176.094 0.064 0.000 1.052 36 V CA -0.895 61.447 62.300 0.071 0.000 0.908 36 V CB 2.115 33.978 31.823 0.067 0.000 1.001 36 V HN 1.124 nan 8.190 nan 0.000 0.431 37 S N 2.998 118.770 115.700 0.121 0.000 2.661 37 S HA 0.460 5.099 4.470 0.282 0.000 0.265 37 S C 0.362 174.983 174.600 0.035 0.000 1.225 37 S CA -0.470 57.813 58.200 0.139 0.000 0.986 37 S CB 1.071 64.430 63.200 0.264 0.000 1.008 37 S HN 0.660 nan 8.310 nan 0.000 0.565 38 S N 0.288 115.983 115.700 -0.008 0.000 2.617 38 S HA 0.449 5.088 4.470 0.282 0.000 0.259 38 S C -0.673 173.820 174.600 -0.179 0.000 1.301 38 S CA -0.231 57.798 58.200 -0.285 0.000 0.984 38 S CB -0.294 62.657 63.200 -0.416 0.000 0.954 38 S HN 0.507 nan 8.310 nan 0.000 0.572 39 F N 1.061 120.795 119.950 -0.361 0.000 2.420 39 F HA 0.502 5.199 4.527 0.282 0.000 0.342 39 F C -0.325 175.283 175.800 -0.320 0.000 1.113 39 F CA -1.454 56.410 58.000 -0.227 0.000 1.059 39 F CB 0.179 39.103 39.000 -0.127 0.000 1.128 39 F HN 0.379 nan 8.300 nan 0.000 0.475 40 Y N 1.125 121.635 120.300 0.350 0.000 2.446 40 Y HA 0.520 5.241 4.550 0.285 0.000 0.345 40 Y C 0.199 176.331 175.900 0.388 0.000 0.984 40 Y CA -1.129 57.156 58.100 0.309 0.000 1.058 40 Y CB 1.855 40.447 38.460 0.221 0.000 1.220 40 Y HN 0.434 nan 8.280 nan 0.000 0.455 41 R N 2.017 122.836 120.500 0.532 0.000 2.207 41 R HA 0.500 5.009 4.340 0.282 0.000 0.334 41 R C -1.048 175.428 176.300 0.293 0.000 1.013 41 R CA -0.271 56.116 56.100 0.478 0.000 0.858 41 R CB 0.485 30.911 30.300 0.210 0.000 1.094 41 R HN 0.870 nan 8.270 nan 0.000 0.457 42 T N 2.249 116.964 114.554 0.267 0.000 2.876 42 T HA 0.523 5.042 4.350 0.282 0.000 0.289 42 T C -2.729 172.044 174.700 0.122 0.000 1.014 42 T CA -2.464 59.733 62.100 0.162 0.000 0.986 42 T CB 2.136 71.070 68.868 0.111 0.000 1.021 42 T HN 0.312 nan 8.240 nan 0.000 0.458 43 P HA 0.299 nan 4.420 nan 0.000 0.271 43 P C -2.423 174.907 177.300 0.050 0.000 1.218 43 P CA -1.269 61.876 63.100 0.075 0.000 0.780 43 P CB -0.363 31.374 31.700 0.061 0.000 0.901 44 P HA 0.071 nan 4.420 nan 0.000 0.271 44 P C -0.729 176.570 177.300 -0.001 0.000 1.216 44 P CA -0.130 63.022 63.100 0.087 0.000 0.771 44 P CB 0.411 32.222 31.700 0.185 0.000 0.864 45 L N 3.403 124.544 121.223 -0.137 0.000 2.281 45 L HA 0.563 5.073 4.340 0.282 0.000 0.285 45 L C 0.758 177.637 176.870 0.016 0.000 1.074 45 L CA 1.354 56.136 54.840 -0.096 0.000 0.817 45 L CB -0.164 41.755 42.059 -0.233 0.000 1.168 45 L HN 0.886 nan 8.230 nan 0.000 0.434 46 G N 4.494 113.413 108.800 0.199 0.000 2.501 46 G HA2 -0.145 3.984 3.960 0.282 0.000 0.213 46 G HA3 -0.145 3.984 3.960 0.282 0.000 0.213 46 G C -2.778 172.265 174.900 0.239 0.000 1.158 46 G CA -0.484 44.848 45.100 0.388 0.000 1.079 46 G HN 0.608 nan 8.290 nan 0.000 0.586 47 P HA 0.277 nan 4.420 nan 0.000 0.265 47 P C 0.153 177.526 177.300 0.122 0.000 1.193 47 P CA 0.291 63.481 63.100 0.150 0.000 0.765 47 P CB 0.611 32.396 31.700 0.142 0.000 0.823 48 Q N 1.207 121.061 119.800 0.091 0.000 2.319 48 Q HA 0.003 4.513 4.340 0.282 0.000 0.202 48 Q C 0.101 176.134 176.000 0.054 0.000 0.896 48 Q CA 0.533 56.379 55.803 0.072 0.000 0.942 48 Q CB 0.047 28.823 28.738 0.062 0.000 1.083 48 Q HN 0.577 nan 8.270 nan 0.000 0.510 49 D N 0.859 121.290 120.400 0.053 0.000 3.134 49 D HA 0.007 4.817 4.640 0.282 0.000 0.248 49 D C 0.103 176.422 176.300 0.030 0.000 1.273 49 D CA -0.066 53.956 54.000 0.037 0.000 0.904 49 D CB -0.245 40.575 40.800 0.034 0.000 1.089 49 D HN 0.214 nan 8.370 nan 0.000 0.478 50 Q N -1.587 118.229 119.800 0.027 0.000 2.482 50 Q HA 0.611 5.121 4.340 0.282 0.000 0.286 50 Q C -3.286 172.698 176.000 -0.027 0.000 1.007 50 Q CA -1.903 53.898 55.803 -0.002 0.000 0.801 50 Q CB 1.388 30.132 28.738 0.011 0.000 1.455 50 Q HN -0.200 nan 8.270 nan 0.000 0.398 51 P HA 0.168 nan 4.420 nan 0.000 0.274 51 P C -0.973 176.270 177.300 -0.094 0.000 1.256 51 P CA -0.276 62.779 63.100 -0.075 0.000 0.795 51 P CB 0.379 32.030 31.700 -0.081 0.000 1.038 52 D N -0.056 120.340 120.400 -0.006 0.000 2.423 52 D HA 0.043 4.852 4.640 0.282 0.000 0.238 52 D C -0.217 176.130 176.300 0.079 0.000 1.142 52 D CA 0.654 54.701 54.000 0.078 0.000 0.884 52 D CB -0.043 40.818 40.800 0.103 0.000 1.199 52 D HN 0.246 nan 8.370 nan 0.000 0.438 53 Y N 0.323 120.662 120.300 0.064 0.000 2.335 53 Y HA 0.281 5.007 4.550 0.294 0.000 0.323 53 Y C 0.600 176.581 175.900 0.135 0.000 1.224 53 Y CA -0.631 57.481 58.100 0.020 0.000 1.241 53 Y CB 0.935 39.299 38.460 -0.160 0.000 1.235 53 Y HN 0.193 nan 8.280 nan 0.000 0.492 54 L N 3.598 124.817 121.223 -0.007 0.000 2.265 54 L HA 0.388 4.898 4.340 0.282 0.000 0.288 54 L C -1.140 175.699 176.870 -0.052 0.000 1.058 54 L CA -0.121 54.571 54.840 -0.246 0.000 0.809 54 L CB 0.242 41.651 42.059 -1.082 0.000 1.179 54 L HN 0.779 nan 8.230 nan 0.000 0.429 55 N N 3.476 122.236 118.700 0.101 0.000 2.269 55 N HA 0.856 5.765 4.740 0.282 0.000 0.304 55 N C -1.213 174.446 175.510 0.247 0.000 1.072 55 N CA -0.390 52.743 53.050 0.139 0.000 0.802 55 N CB 2.121 40.720 38.487 0.185 0.000 1.348 55 N HN 0.701 nan 8.380 nan 0.000 0.484 56 A N 0.656 123.595 122.820 0.199 0.000 2.588 56 A HA 0.920 5.410 4.320 0.282 0.000 0.290 56 A C -1.732 175.974 177.584 0.203 0.000 1.136 56 A CA -0.613 51.590 52.037 0.276 0.000 0.681 56 A CB 1.167 20.329 19.000 0.271 0.000 1.282 56 A HN 0.669 nan 8.150 nan 0.000 0.421 57 A N -0.510 122.438 122.820 0.213 0.000 2.515 57 A HA 0.781 5.270 4.320 0.282 0.000 0.298 57 A C -1.377 176.301 177.584 0.157 0.000 1.059 57 A CA -0.495 51.640 52.037 0.162 0.000 0.698 57 A CB 1.560 20.652 19.000 0.153 0.000 1.289 57 A HN 1.637 nan 8.150 nan 0.000 0.404 58 V N 0.500 120.493 119.914 0.132 0.000 2.789 58 V HA 0.746 5.035 4.120 0.282 0.000 0.311 58 V C 0.261 176.397 176.094 0.069 0.000 1.073 58 V CA -0.361 61.997 62.300 0.097 0.000 0.921 58 V CB 1.880 33.741 31.823 0.064 0.000 1.009 58 V HN 1.452 nan 8.190 nan 0.000 0.426 59 A N 4.210 127.038 122.820 0.013 0.000 2.260 59 A HA 0.837 5.326 4.320 0.282 0.000 0.308 59 A C -1.011 176.441 177.584 -0.219 0.000 1.254 59 A CA -0.292 51.625 52.037 -0.200 0.000 0.874 59 A CB 0.627 19.533 19.000 -0.156 0.000 1.153 59 A HN 0.833 nan 8.150 nan 0.000 0.527 60 L N 2.067 123.100 121.223 -0.316 0.000 2.372 60 L HA 0.552 5.062 4.340 0.282 0.000 0.274 60 L C -0.240 176.399 176.870 -0.385 0.000 0.988 60 L CA -0.373 54.304 54.840 -0.272 0.000 0.833 60 L CB 1.767 43.717 42.059 -0.182 0.000 1.236 60 L HN 0.750 nan 8.230 nan 0.000 0.410 61 E N 2.889 122.811 120.200 -0.463 0.000 2.316 61 E HA 0.492 5.012 4.350 0.282 0.000 0.275 61 E C -0.890 175.454 176.600 -0.427 0.000 1.029 61 E CA 0.293 56.380 56.400 -0.522 0.000 0.871 61 E CB 0.907 30.143 29.700 -0.773 0.000 1.022 61 E HN 0.606 nan 8.360 nan 0.000 0.418 62 T N 2.348 116.716 114.554 -0.310 0.000 2.923 62 T HA 0.366 4.885 4.350 0.282 0.000 0.311 62 T C -0.137 174.508 174.700 -0.091 0.000 1.183 62 T CA -0.536 61.457 62.100 -0.178 0.000 1.020 62 T CB 1.171 69.964 68.868 -0.125 0.000 1.165 62 T HN 0.253 nan 8.240 nan 0.000 0.482 63 S N 2.402 118.084 115.700 -0.030 0.000 2.540 63 S HA 0.352 4.991 4.470 0.282 0.000 0.218 63 S C 0.663 175.301 174.600 0.063 0.000 0.977 63 S CA -0.368 57.844 58.200 0.020 0.000 0.918 63 S CB -0.237 62.969 63.200 0.010 0.000 0.806 63 S HN 0.532 nan 8.310 nan 0.000 0.496 64 L N 1.935 123.202 121.223 0.074 0.000 2.452 64 L HA 0.375 4.884 4.340 0.282 0.000 0.267 64 L C 0.812 177.769 176.870 0.146 0.000 1.188 64 L CA -0.730 54.163 54.840 0.087 0.000 0.821 64 L CB 0.173 42.267 42.059 0.059 0.000 1.102 64 L HN 0.155 nan 8.230 nan 0.000 0.470 65 A N 3.254 126.109 122.820 0.057 0.000 2.425 65 A HA 0.271 4.761 4.320 0.282 0.000 0.242 65 A C -1.576 175.917 177.584 -0.152 0.000 1.077 65 A CA -1.041 50.972 52.037 -0.039 0.000 0.781 65 A CB -0.101 18.872 19.000 -0.044 0.000 1.020 65 A HN 0.612 nan 8.150 nan 0.000 0.494 66 P HA -0.192 nan 4.420 nan 0.000 0.216 66 P C 1.235 178.415 177.300 -0.200 0.000 1.153 66 P CA 1.708 64.430 63.100 -0.629 0.000 0.858 66 P CB 0.166 31.318 31.700 -0.913 0.000 0.789 67 E N -0.415 119.701 120.200 -0.140 0.000 2.204 67 E HA -0.179 4.341 4.350 0.282 0.000 0.194 67 E C 1.724 178.327 176.600 0.006 0.000 0.989 67 E CA 0.726 57.095 56.400 -0.052 0.000 0.824 67 E CB -0.093 29.578 29.700 -0.048 0.000 0.756 67 E HN 0.140 nan 8.360 nan 0.000 0.477 68 E N 0.597 120.813 120.200 0.027 0.000 2.106 68 E HA -0.167 4.352 4.350 0.282 0.000 0.192 68 E C 2.157 178.890 176.600 0.221 0.000 0.984 68 E CA 0.442 56.910 56.400 0.114 0.000 0.806 68 E CB -0.264 29.505 29.700 0.115 0.000 0.750 68 E HN 0.268 nan 8.360 nan 0.000 0.458 69 L N 1.041 122.353 121.223 0.149 0.000 2.046 69 L HA -0.140 4.369 4.340 0.282 0.000 0.208 69 L C 2.302 179.273 176.870 0.168 0.000 1.077 69 L CA 1.247 56.190 54.840 0.173 0.000 0.747 69 L CB -0.685 41.493 42.059 0.199 0.000 0.896 69 L HN 0.096 nan 8.230 nan 0.000 0.432 70 L N 0.153 121.442 121.223 0.109 0.000 2.042 70 L HA -0.235 4.275 4.340 0.282 0.000 0.210 70 L C 2.227 179.141 176.870 0.072 0.000 1.076 70 L CA 1.759 56.650 54.840 0.085 0.000 0.749 70 L CB -1.039 41.049 42.059 0.049 0.000 0.893 70 L HN 0.385 nan 8.230 nan 0.000 0.432 71 N N -0.792 117.943 118.700 0.057 0.000 2.104 71 N HA -0.214 4.696 4.740 0.282 0.000 0.190 71 N C 1.813 177.284 175.510 -0.064 0.000 1.024 71 N CA 1.816 54.852 53.050 -0.022 0.000 0.853 71 N CB -0.455 37.992 38.487 -0.067 0.000 1.008 71 N HN 0.574 nan 8.380 nan 0.000 0.424 72 H N -0.557 118.528 119.070 0.025 0.000 2.395 72 H HA -0.006 4.719 4.556 0.281 0.000 0.299 72 H C 2.159 177.504 175.328 0.028 0.000 1.070 72 H CA 1.890 57.953 56.048 0.026 0.000 1.356 72 H CB -0.320 29.459 29.762 0.028 0.000 1.401 72 H HN 0.373 nan 8.280 nan 0.000 0.524 73 T N -1.239 113.407 114.554 0.153 0.000 2.821 73 T HA -0.172 4.347 4.350 0.282 0.000 0.267 73 T C 1.851 176.591 174.700 0.067 0.000 1.046 73 T CA 1.181 63.340 62.100 0.100 0.000 1.139 73 T CB -0.125 68.800 68.868 0.096 0.000 0.871 73 T HN 0.374 nan 8.240 nan 0.000 0.454 74 Q N 0.491 120.323 119.800 0.052 0.000 2.119 74 Q HA -0.002 4.507 4.340 0.282 0.000 0.201 74 Q C 2.562 178.571 176.000 0.015 0.000 0.972 74 Q CA 1.114 56.936 55.803 0.032 0.000 0.847 74 Q CB -0.189 28.562 28.738 0.023 0.000 0.903 74 Q HN 0.566 nan 8.270 nan 0.000 0.433 75 R N 0.887 121.387 120.500 -0.000 0.000 2.081 75 R HA -0.132 4.378 4.340 0.282 0.000 0.235 75 R C 2.052 178.359 176.300 0.011 0.000 1.131 75 R CA 1.193 57.286 56.100 -0.011 0.000 0.960 75 R CB -0.163 30.107 30.300 -0.049 0.000 0.856 75 R HN 0.215 nan 8.270 nan 0.000 0.436 76 I N 0.810 121.398 120.570 0.031 0.000 2.226 76 I HA -0.254 4.086 4.170 0.282 0.000 0.245 76 I C 2.097 178.226 176.117 0.019 0.000 1.100 76 I CA 1.476 62.794 61.300 0.030 0.000 1.374 76 I CB -0.352 37.673 38.000 0.042 0.000 1.057 76 I HN 0.320 nan 8.210 nan 0.000 0.413 77 E N 0.884 121.098 120.200 0.023 0.000 2.070 77 E HA -0.237 4.283 4.350 0.282 0.000 0.197 77 E C 2.322 178.930 176.600 0.013 0.000 1.004 77 E CA 1.336 57.748 56.400 0.020 0.000 0.805 77 E CB -0.178 29.541 29.700 0.031 0.000 0.744 77 E HN 0.492 nan 8.360 nan 0.000 0.451 78 L N 0.629 121.859 121.223 0.011 0.000 2.141 78 L HA -0.190 4.319 4.340 0.282 0.000 0.209 78 L C 2.382 179.254 176.870 0.004 0.000 1.094 78 L CA 0.973 55.817 54.840 0.006 0.000 0.763 78 L CB -0.312 41.749 42.059 0.003 0.000 0.908 78 L HN 0.142 nan 8.230 nan 0.000 0.437 79 Q N -0.224 119.579 119.800 0.004 0.000 2.364 79 Q HA -0.172 4.337 4.340 0.282 0.000 0.207 79 Q C 1.174 177.174 176.000 0.000 0.000 0.970 79 Q CA 0.861 56.666 55.803 0.003 0.000 0.888 79 Q CB 0.035 28.778 28.738 0.007 0.000 0.951 79 Q HN 0.579 nan 8.270 nan 0.000 0.469 80 Q N -0.756 119.044 119.800 -0.001 0.000 2.201 80 Q HA 0.188 4.698 4.340 0.282 0.000 0.217 80 Q C 0.292 176.287 176.000 -0.008 0.000 0.860 80 Q CA 0.218 56.016 55.803 -0.008 0.000 0.984 80 Q CB 1.045 29.774 28.738 -0.015 0.000 1.095 80 Q HN 0.473 nan 8.270 nan 0.000 0.477 81 G N 2.042 110.840 108.800 -0.003 0.000 2.143 81 G HA2 -0.310 3.820 3.960 0.282 0.000 0.249 81 G HA3 -0.310 3.820 3.960 0.282 0.000 0.249 81 G C 0.182 175.083 174.900 0.002 0.000 0.981 81 G CA 0.129 45.228 45.100 -0.002 0.000 0.665 81 G HN 0.300 nan 8.290 nan 0.000 0.528 82 R N 0.428 120.932 120.500 0.006 0.000 2.522 82 R HA 0.476 4.985 4.340 0.282 0.000 0.284 82 R C 0.661 176.971 176.300 0.017 0.000 1.032 82 R CA 0.653 56.761 56.100 0.015 0.000 1.049 82 R CB 0.534 30.848 30.300 0.023 0.000 0.956 82 R HN 1.096 nan 8.270 nan 0.000 0.422 83 V N 1.529 121.455 119.914 0.020 0.000 2.864 83 V HA 0.741 5.031 4.120 0.282 0.000 0.314 83 V C -0.468 175.646 176.094 0.033 0.000 1.073 83 V CA -1.058 61.254 62.300 0.021 0.000 0.956 83 V CB 2.240 34.072 31.823 0.016 0.000 1.023 83 V HN 0.789 nan 8.190 nan 0.000 0.435 84 R N 1.911 122.430 120.500 0.032 0.000 2.670 84 R HA 0.712 5.221 4.340 0.282 0.000 0.289 84 R C -0.843 175.477 176.300 0.034 0.000 0.965 84 R CA -0.814 55.311 56.100 0.042 0.000 0.899 84 R CB 2.662 32.988 30.300 0.043 0.000 1.173 84 R HN 0.797 nan 8.270 nan 0.000 0.456 85 K N 0.335 120.759 120.400 0.041 0.000 2.349 85 K HA 0.480 4.970 4.320 0.282 0.000 0.243 85 K C 0.575 177.193 176.600 0.029 0.000 1.058 85 K CA -0.662 55.644 56.287 0.031 0.000 0.871 85 K CB 1.594 34.113 32.500 0.031 0.000 1.337 85 K HN 0.534 nan 8.250 nan 0.000 0.469 86 A N 0.533 123.364 122.820 0.019 0.000 1.933 86 A HA -0.130 4.359 4.320 0.282 0.000 0.218 86 A C 0.841 178.432 177.584 0.011 0.000 1.175 86 A CA 1.196 53.239 52.037 0.010 0.000 0.628 86 A CB -0.428 18.574 19.000 0.003 0.000 0.814 86 A HN 0.734 nan 8.150 nan 0.000 0.444 87 E N 0.724 120.939 120.200 0.024 0.000 2.366 87 E HA 0.113 4.633 4.350 0.282 0.000 0.266 87 E C 0.179 176.805 176.600 0.043 0.000 1.015 87 E CA -0.528 55.889 56.400 0.028 0.000 0.906 87 E CB 0.313 30.040 29.700 0.045 0.000 0.979 87 E HN 0.386 nan 8.360 nan 0.000 0.443 88 R N 4.083 124.578 120.500 -0.008 0.000 2.537 88 R HA -0.090 4.420 4.340 0.282 0.000 0.280 88 R C -0.528 175.861 176.300 0.148 0.000 1.058 88 R CA 0.079 56.154 56.100 -0.043 0.000 1.057 88 R CB 0.317 30.444 30.300 -0.289 0.000 0.973 88 R HN 0.755 nan 8.270 nan 0.000 0.438 89 W N 1.010 122.361 121.300 0.085 0.000 4.435 89 W HA -0.158 4.581 4.660 0.131 0.000 0.351 89 W C 0.373 176.957 176.519 0.108 0.000 1.319 89 W CA 0.988 58.393 57.345 0.100 0.000 0.791 89 W CB -2.112 27.404 29.460 0.094 0.000 2.419 89 W HN 0.834 nan 8.180 nan 0.000 1.406 90 G N 1.084 110.060 108.800 0.293 0.000 2.651 90 G HA2 0.493 4.622 3.960 0.282 0.000 0.260 90 G HA3 0.493 4.622 3.960 0.282 0.000 0.260 90 G C -1.381 173.639 174.900 0.200 0.000 1.216 90 G CA -0.573 44.646 45.100 0.198 0.000 0.913 90 G HN -0.027 nan 8.290 nan 0.000 0.535 91 P HA 0.456 nan 4.420 nan 0.000 0.274 91 P C -0.787 176.548 177.300 0.058 0.000 1.256 91 P CA -0.094 63.035 63.100 0.049 0.000 0.795 91 P CB 1.388 33.060 31.700 -0.048 0.000 1.038 92 A N -0.036 122.790 122.820 0.011 0.000 2.517 92 A HA 0.475 4.964 4.320 0.282 0.000 0.297 92 A C 1.012 178.580 177.584 -0.027 0.000 1.050 92 A CA -0.069 51.986 52.037 0.030 0.000 0.694 92 A CB 0.410 19.473 19.000 0.104 0.000 1.277 92 A HN 0.555 nan 8.150 nan 0.000 0.400 93 T N 0.028 114.568 114.554 -0.023 0.000 2.788 93 T HA 0.078 4.597 4.350 0.282 0.000 0.268 93 T C 0.481 175.157 174.700 -0.041 0.000 1.044 93 T CA 1.933 64.008 62.100 -0.042 0.000 1.139 93 T CB -0.295 68.556 68.868 -0.029 0.000 0.867 93 T HN 1.321 nan 8.240 nan 0.000 0.454 94 L N 0.351 121.569 121.223 -0.008 0.000 2.588 94 L HA 0.619 5.129 4.340 0.282 0.000 0.263 94 L C -2.466 174.424 176.870 0.034 0.000 0.935 94 L CA -0.606 54.233 54.840 -0.003 0.000 0.891 94 L CB 2.579 44.629 42.059 -0.015 0.000 1.318 94 L HN 0.069 nan 8.230 nan 0.000 0.409 95 D N 4.227 124.656 120.400 0.048 0.000 2.549 95 D HA 0.520 5.330 4.640 0.282 0.000 0.251 95 D C -1.524 174.808 176.300 0.054 0.000 1.153 95 D CA -0.010 54.030 54.000 0.068 0.000 0.861 95 D CB 1.206 42.061 40.800 0.092 0.000 1.207 95 D HN 0.531 nan 8.370 nan 0.000 0.543 96 L N 3.558 124.819 121.223 0.062 0.000 2.294 96 L HA 0.483 4.993 4.340 0.282 0.000 0.283 96 L C -0.648 176.275 176.870 0.089 0.000 1.015 96 L CA -0.845 54.033 54.840 0.063 0.000 0.831 96 L CB 1.385 43.481 42.059 0.060 0.000 1.217 96 L HN 0.270 nan 8.230 nan 0.000 0.420 97 D N 3.933 124.385 120.400 0.086 0.000 2.256 97 D HA 0.446 5.256 4.640 0.282 0.000 0.246 97 D C -0.041 176.335 176.300 0.127 0.000 1.042 97 D CA -0.239 53.838 54.000 0.128 0.000 0.841 97 D CB 2.696 43.551 40.800 0.092 0.000 1.223 97 D HN 0.262 nan 8.370 nan 0.000 0.470 98 I N 2.984 123.663 120.570 0.183 0.000 2.347 98 I HA 0.079 4.418 4.170 0.282 0.000 0.294 98 I C 1.715 177.967 176.117 0.225 0.000 1.090 98 I CA -0.094 61.321 61.300 0.191 0.000 1.314 98 I CB 0.601 38.724 38.000 0.206 0.000 1.423 98 I HN 0.277 nan 8.210 nan 0.000 0.503 99 M N 5.695 125.402 119.600 0.178 0.000 2.098 99 M HA 0.099 4.748 4.480 0.282 0.000 0.262 99 M C 0.242 176.670 176.300 0.214 0.000 1.072 99 M CA 1.580 56.986 55.300 0.178 0.000 1.133 99 M CB 0.207 32.859 32.600 0.086 0.000 1.344 99 M HN 0.408 nan 8.290 nan 0.000 0.414 100 L N -1.375 119.980 121.223 0.219 0.000 2.422 100 L HA 0.409 4.918 4.340 0.282 0.000 0.264 100 L C -1.494 175.532 176.870 0.259 0.000 0.984 100 L CA -0.619 54.357 54.840 0.226 0.000 0.819 100 L CB 2.669 44.826 42.059 0.163 0.000 1.330 100 L HN -0.041 nan 8.230 nan 0.000 0.410 101 F N 2.221 122.227 119.950 0.093 0.000 2.443 101 F HA 0.618 5.312 4.527 0.279 0.000 0.369 101 F C 0.895 176.719 175.800 0.039 0.000 1.090 101 F CA 0.286 58.314 58.000 0.046 0.000 1.129 101 F CB 0.705 39.727 39.000 0.036 0.000 1.367 101 F HN 0.685 nan 8.300 nan 0.000 0.465 102 G N 4.688 113.415 108.800 -0.122 0.000 2.614 102 G HA2 -0.444 3.685 3.960 0.282 0.000 0.303 102 G HA3 -0.444 3.685 3.960 0.282 0.000 0.303 102 G C 0.534 175.482 174.900 0.080 0.000 1.270 102 G CA 0.668 45.749 45.100 -0.032 0.000 0.988 102 G HN 0.679 nan 8.290 nan 0.000 0.551 103 N N 1.952 120.701 118.700 0.081 0.000 2.276 103 N HA 0.201 5.111 4.740 0.282 0.000 0.212 103 N C 0.439 176.016 175.510 0.112 0.000 1.127 103 N CA 0.620 53.721 53.050 0.085 0.000 0.834 103 N CB 0.037 38.561 38.487 0.061 0.000 1.014 103 N HN 0.611 nan 8.380 nan 0.000 0.491 104 E N -0.560 119.734 120.200 0.157 0.000 2.373 104 E HA 0.178 4.698 4.350 0.282 0.000 0.263 104 E C -0.594 176.082 176.600 0.127 0.000 1.073 104 E CA -0.299 56.189 56.400 0.147 0.000 0.894 104 E CB 1.731 31.546 29.700 0.192 0.000 1.008 104 E HN -0.123 nan 8.360 nan 0.000 0.420 105 V N 3.851 123.820 119.914 0.091 0.000 2.384 105 V HA 0.361 4.651 4.120 0.282 0.000 0.287 105 V C -0.178 175.946 176.094 0.050 0.000 1.020 105 V CA -0.473 61.874 62.300 0.078 0.000 0.850 105 V CB 0.853 32.716 31.823 0.067 0.000 0.987 105 V HN 0.479 nan 8.190 nan 0.000 0.436 106 I N 4.564 125.160 120.570 0.045 0.000 2.436 106 I HA 0.476 4.815 4.170 0.282 0.000 0.289 106 I C -0.505 175.620 176.117 0.013 0.000 1.010 106 I CA -0.427 60.880 61.300 0.012 0.000 1.098 106 I CB 1.880 39.869 38.000 -0.017 0.000 1.266 106 I HN 0.599 nan 8.210 nan 0.000 0.434 107 N N 4.270 122.971 118.700 0.002 0.000 2.682 107 N HA 0.397 5.306 4.740 0.282 0.000 0.252 107 N C -0.795 174.707 175.510 -0.013 0.000 1.081 107 N CA -0.511 52.538 53.050 -0.002 0.000 0.844 107 N CB 1.610 40.099 38.487 0.003 0.000 1.167 107 N HN 0.687 nan 8.380 nan 0.000 0.523 108 T N -2.948 111.595 114.554 -0.019 0.000 2.864 108 T HA 0.322 4.842 4.350 0.282 0.000 0.289 108 T C 0.888 175.571 174.700 -0.028 0.000 1.082 108 T CA -0.768 61.318 62.100 -0.024 0.000 1.009 108 T CB 2.108 70.959 68.868 -0.028 0.000 1.234 108 T HN 0.266 nan 8.240 nan 0.000 0.526 109 E N 0.131 120.315 120.200 -0.028 0.000 2.085 109 E HA -0.153 4.367 4.350 0.282 0.000 0.194 109 E C 2.018 178.598 176.600 -0.033 0.000 0.994 109 E CA 1.082 57.463 56.400 -0.032 0.000 0.801 109 E CB 0.021 29.705 29.700 -0.027 0.000 0.743 109 E HN 0.559 nan 8.360 nan 0.000 0.453 110 R N -0.810 119.674 120.500 -0.026 0.000 2.240 110 R HA 0.104 4.613 4.340 0.282 0.000 0.203 110 R C -0.168 176.123 176.300 -0.015 0.000 1.011 110 R CA 0.133 56.221 56.100 -0.020 0.000 1.007 110 R CB 0.338 30.629 30.300 -0.015 0.000 0.911 110 R HN 0.062 nan 8.270 nan 0.000 0.468 111 L N 0.202 121.414 121.223 -0.018 0.000 2.516 111 L HA 0.298 4.807 4.340 0.282 0.000 0.267 111 L C -1.484 175.383 176.870 -0.005 0.000 0.957 111 L CA -0.039 54.797 54.840 -0.006 0.000 0.860 111 L CB 2.459 44.508 42.059 -0.018 0.000 1.265 111 L HN -0.214 nan 8.230 nan 0.000 0.403 112 T N 4.266 118.826 114.554 0.010 0.000 2.815 112 T HA 0.754 5.273 4.350 0.282 0.000 0.289 112 T C -1.026 173.719 174.700 0.076 0.000 1.000 112 T CA -0.394 61.720 62.100 0.023 0.000 0.958 112 T CB 1.385 70.248 68.868 -0.008 0.000 0.944 112 T HN 0.286 nan 8.240 nan 0.000 0.442 113 V N 5.944 125.912 119.914 0.091 0.000 2.638 113 V HA 0.420 4.709 4.120 0.282 0.000 0.306 113 V C -2.434 173.743 176.094 0.138 0.000 1.052 113 V CA -2.416 59.968 62.300 0.140 0.000 0.885 113 V CB 2.093 34.002 31.823 0.144 0.000 0.999 113 V HN 0.615 nan 8.190 nan 0.000 0.424 114 P HA -0.007 nan 4.420 nan 0.000 0.265 114 P C -0.088 177.351 177.300 0.232 0.000 1.187 114 P CA 0.127 63.362 63.100 0.225 0.000 0.766 114 P CB 0.164 32.029 31.700 0.276 0.000 0.820 115 H N 3.615 122.786 119.070 0.169 0.000 3.140 115 H HA -0.147 4.593 4.556 0.306 0.000 0.316 115 H C 0.868 176.302 175.328 0.176 0.000 0.986 115 H CA 0.454 56.617 56.048 0.191 0.000 1.397 115 H CB 0.435 30.285 29.762 0.146 0.000 1.377 115 H HN 0.515 nan 8.280 nan 0.000 0.585 116 Y N 3.386 123.498 120.300 -0.314 0.000 2.315 116 Y HA -0.129 4.492 4.550 0.117 0.000 0.288 116 Y C 1.142 177.030 175.900 -0.020 0.000 1.154 116 Y CA 1.544 59.563 58.100 -0.136 0.000 1.229 116 Y CB -0.111 38.252 38.460 -0.162 0.000 0.980 116 Y HN 0.533 nan 8.280 nan 0.000 0.540 117 D N -0.350 119.647 120.400 -0.672 0.000 2.469 117 D HA 0.043 4.853 4.640 0.282 0.000 0.213 117 D C 1.915 178.095 176.300 -0.200 0.000 1.135 117 D CA 0.516 54.196 54.000 -0.534 0.000 0.834 117 D CB -0.214 40.107 40.800 -0.798 0.000 1.009 117 D HN 0.513 nan 8.370 nan 0.000 0.507 118 M N -0.813 118.799 119.600 0.020 0.000 2.213 118 M HA -0.045 4.604 4.480 0.282 0.000 0.263 118 M C 1.337 177.529 176.300 -0.181 0.000 1.062 118 M CA 1.296 56.526 55.300 -0.116 0.000 1.105 118 M CB -0.324 32.283 32.600 0.012 0.000 1.385 118 M HN -0.219 nan 8.290 nan 0.000 0.417 119 K N 0.667 120.983 120.400 -0.140 0.000 2.439 119 K HA 0.038 4.527 4.320 0.282 0.000 0.197 119 K C 0.806 177.364 176.600 -0.070 0.000 1.041 119 K CA 0.576 56.770 56.287 -0.154 0.000 0.970 119 K CB -0.193 32.157 32.500 -0.249 0.000 0.773 119 K HN 0.477 nan 8.250 nan 0.000 0.479 120 N N 0.839 119.440 118.700 -0.165 0.000 2.280 120 N HA 0.026 4.935 4.740 0.282 0.000 0.192 120 N C -0.441 174.706 175.510 -0.604 0.000 1.109 120 N CA 0.300 53.253 53.050 -0.162 0.000 0.855 120 N CB 0.612 39.020 38.487 -0.132 0.000 0.974 120 N HN 0.049 nan 8.380 nan 0.000 0.482 121 R N -0.342 119.681 120.500 -0.795 0.000 2.371 121 R HA 0.329 4.839 4.340 0.282 0.000 0.312 121 R C 1.153 176.798 176.300 -1.092 0.000 0.980 121 R CA -0.389 55.042 56.100 -1.115 0.000 0.867 121 R CB 1.221 30.668 30.300 -1.423 0.000 1.163 121 R HN -0.061 nan 8.270 nan 0.000 0.492 122 G N 2.639 110.772 108.800 -1.112 0.000 2.450 122 G HA2 -0.290 3.839 3.960 0.282 0.000 0.220 122 G HA3 -0.290 3.839 3.960 0.282 0.000 0.220 122 G C 1.074 175.845 174.900 -0.214 0.000 1.130 122 G CA 0.675 45.455 45.100 -0.534 0.000 0.760 122 G HN 0.673 nan 8.290 nan 0.000 0.557 123 F N -0.645 119.192 119.950 -0.188 0.000 2.546 123 F HA 0.324 5.018 4.527 0.278 0.000 0.298 123 F C 2.243 177.967 175.800 -0.127 0.000 1.120 123 F CA 0.481 58.407 58.000 -0.123 0.000 1.456 123 F CB -0.235 38.675 39.000 -0.151 0.000 1.088 123 F HN 0.090 nan 8.300 nan 0.000 0.572 124 M N -0.125 119.227 119.600 -0.413 0.000 2.557 124 M HA 0.138 4.787 4.480 0.282 0.000 0.262 124 M C 2.075 178.271 176.300 -0.173 0.000 1.168 124 M CA 0.779 55.925 55.300 -0.257 0.000 1.194 124 M CB -0.161 32.196 32.600 -0.405 0.000 1.311 124 M HN 0.188 nan 8.290 nan 0.000 0.489 125 L N -1.451 119.613 121.223 -0.266 0.000 2.109 125 L HA -0.122 4.388 4.340 0.282 0.000 0.207 125 L C 2.083 178.872 176.870 -0.135 0.000 1.086 125 L CA 1.366 56.076 54.840 -0.217 0.000 0.760 125 L CB -0.503 41.362 42.059 -0.324 0.000 0.910 125 L HN 0.428 nan 8.230 nan 0.000 0.437 126 W N 0.797 122.043 121.300 -0.090 0.000 2.379 126 W HA -0.097 4.736 4.660 0.288 0.000 0.307 126 W C -0.236 176.264 176.519 -0.033 0.000 1.200 126 W CA 0.397 57.700 57.345 -0.069 0.000 1.297 126 W CB -1.570 27.767 29.460 -0.206 0.000 1.140 126 W HN 0.093 nan 8.180 nan 0.000 0.507 127 P HA -0.193 nan 4.420 nan 0.000 0.217 127 P C 1.658 179.063 177.300 0.175 0.000 1.150 127 P CA 1.242 64.472 63.100 0.218 0.000 0.832 127 P CB -0.242 31.608 31.700 0.249 0.000 0.787 128 L N -1.348 119.936 121.223 0.102 0.000 2.046 128 L HA -0.095 4.415 4.340 0.282 0.000 0.208 128 L C 2.181 179.077 176.870 0.043 0.000 1.077 128 L CA 1.735 56.587 54.840 0.020 0.000 0.747 128 L CB -1.464 40.547 42.059 -0.080 0.000 0.896 128 L HN -0.144 nan 8.230 nan 0.000 0.432 129 F N 0.587 120.517 119.950 -0.033 0.000 2.234 129 F HA -0.168 4.528 4.527 0.282 0.000 0.299 129 F C 2.450 178.288 175.800 0.064 0.000 1.087 129 F CA 1.809 59.804 58.000 -0.007 0.000 1.340 129 F CB -0.319 38.686 39.000 0.009 0.000 1.031 129 F HN 0.363 nan 8.300 nan 0.000 0.500 130 E N 0.646 120.889 120.200 0.072 0.000 2.118 130 E HA -0.232 4.287 4.350 0.282 0.000 0.195 130 E C 2.112 178.674 176.600 -0.064 0.000 0.992 130 E CA 1.912 58.304 56.400 -0.013 0.000 0.804 130 E CB -0.361 29.440 29.700 0.169 0.000 0.741 130 E HN 0.688 nan 8.360 nan 0.000 0.458 131 I N -3.478 117.086 120.570 -0.009 0.000 3.783 131 I HA 0.330 4.669 4.170 0.282 0.000 0.310 131 I C 0.720 176.827 176.117 -0.016 0.000 1.274 131 I CA 0.205 61.511 61.300 0.012 0.000 1.294 131 I CB 0.822 38.877 38.000 0.092 0.000 1.051 131 I HN 0.003 nan 8.210 nan 0.000 0.435 132 A N 2.402 125.164 122.820 -0.097 0.000 3.370 132 A HA 0.511 5.000 4.320 0.282 0.000 0.295 132 A C -1.983 175.509 177.584 -0.153 0.000 1.030 132 A CA -0.767 51.196 52.037 -0.123 0.000 0.883 132 A CB -0.149 18.705 19.000 -0.242 0.000 1.191 132 A HN 0.094 nan 8.150 nan 0.000 0.507 133 P HA -0.128 nan 4.420 nan 0.000 0.222 133 P C 0.588 177.914 177.300 0.044 0.000 1.147 133 P CA 1.217 64.132 63.100 -0.309 0.000 0.790 133 P CB 0.420 31.827 31.700 -0.488 0.000 0.780 134 E N -0.488 119.708 120.200 -0.005 0.000 2.465 134 E HA 0.099 4.618 4.350 0.282 0.000 0.191 134 E C 0.846 177.449 176.600 0.006 0.000 1.053 134 E CA -0.529 55.888 56.400 0.028 0.000 0.869 134 E CB -0.467 29.239 29.700 0.010 0.000 0.977 134 E HN 0.327 nan 8.360 nan 0.000 0.483 135 L N 1.238 122.436 121.223 -0.042 0.000 2.485 135 L HA 0.002 4.512 4.340 0.282 0.000 0.275 135 L C -0.435 176.379 176.870 -0.095 0.000 1.207 135 L CA 0.014 54.772 54.840 -0.137 0.000 0.855 135 L CB 0.610 42.477 42.059 -0.320 0.000 1.114 135 L HN -0.257 nan 8.230 nan 0.000 0.485 136 V N 5.250 125.104 119.914 -0.100 0.000 2.487 136 V HA 0.334 4.623 4.120 0.282 0.000 0.298 136 V C -0.117 175.943 176.094 -0.056 0.000 1.028 136 V CA -0.585 61.709 62.300 -0.010 0.000 0.860 136 V CB 1.403 33.244 31.823 0.030 0.000 0.991 136 V HN 0.497 nan 8.190 nan 0.000 0.427 137 F N 5.184 125.126 119.950 -0.014 0.000 2.440 137 F HA 0.291 4.988 4.527 0.283 0.000 0.323 137 F C -0.995 174.813 175.800 0.013 0.000 1.192 137 F CA -1.346 56.651 58.000 -0.004 0.000 1.252 137 F CB 0.385 39.377 39.000 -0.014 0.000 1.214 137 F HN 0.360 nan 8.300 nan 0.000 0.578 138 P HA -0.183 nan 4.420 nan 0.000 0.218 138 P C 0.843 178.215 177.300 0.121 0.000 1.148 138 P CA 1.526 64.709 63.100 0.140 0.000 0.822 138 P CB -0.030 31.752 31.700 0.137 0.000 0.784 139 D N -1.647 118.833 120.400 0.133 0.000 2.363 139 D HA 0.014 4.823 4.640 0.282 0.000 0.226 139 D C 1.447 177.785 176.300 0.063 0.000 1.020 139 D CA 0.933 54.976 54.000 0.072 0.000 0.892 139 D CB -0.760 40.059 40.800 0.030 0.000 0.900 139 D HN 0.256 nan 8.370 nan 0.000 0.531 140 G N -0.024 108.831 108.800 0.092 0.000 2.213 140 G HA2 -0.251 3.878 3.960 0.282 0.000 0.226 140 G HA3 -0.251 3.878 3.960 0.282 0.000 0.226 140 G C -0.017 174.930 174.900 0.078 0.000 0.992 140 G CA -0.038 45.105 45.100 0.071 0.000 0.632 140 G HN 0.452 nan 8.290 nan 0.000 0.511 141 E N 0.667 120.923 120.200 0.093 0.000 2.354 141 E HA 0.511 5.030 4.350 0.282 0.000 0.269 141 E C 0.600 177.306 176.600 0.176 0.000 1.036 141 E CA -0.069 56.376 56.400 0.074 0.000 0.876 141 E CB 0.570 30.247 29.700 -0.039 0.000 1.009 141 E HN 0.396 nan 8.360 nan 0.000 0.416 142 M N 3.104 122.771 119.600 0.113 0.000 2.180 142 M HA 0.050 4.699 4.480 0.282 0.000 0.358 142 M C 0.987 177.377 176.300 0.151 0.000 1.233 142 M CA -0.391 54.987 55.300 0.130 0.000 1.114 142 M CB 1.041 33.688 32.600 0.078 0.000 1.594 142 M HN 0.536 nan 8.290 nan 0.000 0.467 143 L N 3.832 125.173 121.223 0.196 0.000 2.013 143 L HA -0.202 4.308 4.340 0.282 0.000 0.212 143 L C 2.449 179.276 176.870 -0.072 0.000 1.073 143 L CA 2.148 57.082 54.840 0.157 0.000 0.753 143 L CB -0.646 41.469 42.059 0.093 0.000 0.890 143 L HN 0.794 nan 8.230 nan 0.000 0.432 144 R N -0.941 119.543 120.500 -0.028 0.000 2.091 144 R HA -0.245 4.264 4.340 0.282 0.000 0.238 144 R C 2.419 178.641 176.300 -0.130 0.000 1.136 144 R CA 2.095 58.094 56.100 -0.168 0.000 0.959 144 R CB -0.368 30.034 30.300 0.169 0.000 0.856 144 R HN 0.636 nan 8.270 nan 0.000 0.437 145 Q N 0.295 120.086 119.800 -0.014 0.000 2.079 145 Q HA -0.124 4.386 4.340 0.282 0.000 0.200 145 Q C 2.172 178.116 176.000 -0.094 0.000 0.974 145 Q CA 1.710 57.512 55.803 -0.001 0.000 0.840 145 Q CB -0.042 28.698 28.738 0.004 0.000 0.898 145 Q HN 0.448 nan 8.270 nan 0.000 0.430 146 I N 0.512 120.997 120.570 -0.142 0.000 2.208 146 I HA -0.331 4.009 4.170 0.282 0.000 0.245 146 I C 2.146 178.055 176.117 -0.346 0.000 1.097 146 I CA 1.030 62.198 61.300 -0.221 0.000 1.363 146 I CB -0.206 37.672 38.000 -0.203 0.000 1.051 146 I HN 0.277 nan 8.210 nan 0.000 0.413 147 L N -0.418 120.525 121.223 -0.466 0.000 2.093 147 L HA -0.225 4.284 4.340 0.282 0.000 0.208 147 L C 2.669 179.205 176.870 -0.557 0.000 1.085 147 L CA 1.146 55.561 54.840 -0.708 0.000 0.755 147 L CB -0.743 40.622 42.059 -1.156 0.000 0.904 147 L HN 0.349 nan 8.230 nan 0.000 0.435 148 H N -1.072 117.824 119.070 -0.291 0.000 2.428 148 H HA -0.073 4.654 4.556 0.284 0.000 0.296 148 H C 2.254 177.478 175.328 -0.172 0.000 1.062 148 H CA 1.734 57.681 56.048 -0.169 0.000 1.350 148 H CB -0.058 29.634 29.762 -0.116 0.000 1.403 148 H HN 0.306 nan 8.280 nan 0.000 0.533 149 T N 0.958 115.444 114.554 -0.112 0.000 2.770 149 T HA -0.032 4.488 4.350 0.282 0.000 0.258 149 T C 2.147 176.698 174.700 -0.247 0.000 1.039 149 T CA 0.459 62.470 62.100 -0.147 0.000 1.143 149 T CB 0.293 69.074 68.868 -0.145 0.000 0.866 149 T HN 0.191 nan 8.240 nan 0.000 0.428 150 R N 1.236 121.481 120.500 -0.424 0.000 2.148 150 R HA 0.243 4.752 4.340 0.282 0.000 0.227 150 R C 1.515 177.425 176.300 -0.649 0.000 1.103 150 R CA 0.695 56.379 56.100 -0.694 0.000 0.983 150 R CB -1.054 28.437 30.300 -1.347 0.000 0.874 150 R HN 0.451 nan 8.270 nan 0.000 0.451 151 A N 1.048 123.611 122.820 -0.428 0.000 2.687 151 A HA -0.209 4.280 4.320 0.282 0.000 0.299 151 A C -0.285 177.264 177.584 -0.058 0.000 1.497 151 A CA 0.360 52.302 52.037 -0.158 0.000 0.751 151 A CB -2.470 16.479 19.000 -0.085 0.000 1.048 151 A HN 0.175 nan 8.150 nan 0.000 0.464 152 F N 1.216 121.199 119.950 0.056 0.000 2.518 152 F HA 0.274 4.969 4.527 0.281 0.000 0.359 152 F C 1.101 177.086 175.800 0.308 0.000 1.118 152 F CA -0.287 57.795 58.000 0.137 0.000 1.287 152 F CB 0.298 39.332 39.000 0.056 0.000 1.132 152 F HN 0.377 nan 8.300 nan 0.000 0.587 153 D N 3.317 123.955 120.400 0.397 0.000 2.525 153 D HA -0.058 4.752 4.640 0.282 0.000 0.235 153 D C 0.410 176.815 176.300 0.175 0.000 1.137 153 D CA 0.290 54.426 54.000 0.227 0.000 0.868 153 D CB 0.493 41.377 40.800 0.141 0.000 1.180 153 D HN 0.246 nan 8.370 nan 0.000 0.465 154 K N 1.571 121.906 120.400 -0.108 0.000 2.380 154 K HA 0.175 4.665 4.320 0.282 0.000 0.267 154 K C 0.387 176.805 176.600 -0.303 0.000 0.990 154 K CA -0.225 55.741 56.287 -0.536 0.000 0.946 154 K CB 0.662 32.875 32.500 -0.479 0.000 0.937 154 K HN 0.337 nan 8.250 nan 0.000 0.491 155 L N 2.198 123.186 121.223 -0.391 0.000 2.379 155 L HA 0.226 4.736 4.340 0.282 0.000 0.269 155 L C 0.503 177.411 176.870 0.063 0.000 1.084 155 L CA -0.863 53.907 54.840 -0.117 0.000 0.802 155 L CB 0.621 42.530 42.059 -0.251 0.000 1.175 155 L HN 0.471 nan 8.230 nan 0.000 0.448 156 N N 1.510 120.309 118.700 0.164 0.000 2.473 156 N HA 0.234 5.143 4.740 0.282 0.000 0.291 156 N C -0.534 175.146 175.510 0.284 0.000 1.083 156 N CA -0.707 52.446 53.050 0.172 0.000 0.951 156 N CB 1.349 39.892 38.487 0.092 0.000 1.164 156 N HN 0.318 nan 8.380 nan 0.000 0.480 157 K N 0.793 121.293 120.400 0.168 0.000 2.382 157 K HA 0.020 4.509 4.320 0.282 0.000 0.275 157 K C 0.768 177.455 176.600 0.144 0.000 1.009 157 K CA -0.289 56.045 56.287 0.078 0.000 0.970 157 K CB 0.974 33.468 32.500 -0.010 0.000 0.934 157 K HN 0.553 nan 8.250 nan 0.000 0.479 158 W N 0.000 121.310 121.300 0.017 0.000 2.388 158 W HA 0.000 4.829 4.660 0.281 0.000 0.303 158 W CA 0.000 57.377 57.345 0.054 0.000 1.226 158 W CB 0.000 29.519 29.460 0.098 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535