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 3bj1_1_D DATA FIRST_RESID 1 DATA SEQUENCE VVWTDFERAT IADIFSKLDY EAVGGATLAR CLIVYPWTQR YFGNFGNLXN DATA SEQUENCE AAAIMGNPMI AKHGTTILHG LDRAVKNMDN IKATYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLSDCL TIVVAAQLGK AFSGEVQAAF QKFLSVVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.830 176.094 -0.440 0.000 1.182 1 V CA 0.000 62.037 62.300 -0.438 0.000 1.235 1 V CB 0.000 31.387 31.823 -0.726 0.000 1.184 2 V N 2.517 122.167 119.914 -0.440 0.000 2.407 2 V HA 0.748 4.867 4.120 -0.001 0.000 0.291 2 V C -0.902 175.025 176.094 -0.280 0.000 1.018 2 V CA -0.580 61.548 62.300 -0.286 0.000 0.842 2 V CB 1.411 33.165 31.823 -0.116 0.000 0.996 2 V HN 0.862 nan 8.190 nan 0.000 0.426 3 W N 3.245 124.560 121.300 0.024 0.000 2.316 3 W HA 0.610 5.270 4.660 -0.000 0.000 0.311 3 W C 1.115 177.660 176.519 0.043 0.000 1.217 3 W CA -0.269 57.099 57.345 0.037 0.000 1.199 3 W CB 1.682 31.161 29.460 0.031 0.000 1.202 3 W HN 0.846 nan 8.180 nan 0.000 0.528 4 T N -1.165 113.585 114.554 0.328 0.000 2.868 4 T HA 0.049 4.399 4.350 -0.001 0.000 0.292 4 T C 0.858 175.688 174.700 0.218 0.000 1.028 4 T CA -0.477 61.762 62.100 0.233 0.000 1.059 4 T CB 1.169 70.172 68.868 0.225 0.000 0.991 4 T HN 0.388 nan 8.240 nan 0.000 0.531 5 D N 0.049 120.547 120.400 0.163 0.000 2.133 5 D HA -0.110 4.530 4.640 -0.001 0.000 0.195 5 D C 1.375 177.750 176.300 0.124 0.000 0.997 5 D CA 1.151 55.223 54.000 0.120 0.000 0.840 5 D CB -0.414 40.448 40.800 0.103 0.000 0.947 5 D HN 0.666 nan 8.370 nan 0.000 0.452 6 F N 1.516 121.498 119.950 0.054 0.000 2.102 6 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 6 F C 2.224 178.055 175.800 0.051 0.000 1.105 6 F CA 1.538 59.564 58.000 0.043 0.000 1.239 6 F CB 0.022 39.048 39.000 0.044 0.000 0.991 6 F HN -0.079 nan 8.300 nan 0.000 0.474 7 E N -0.108 120.165 120.200 0.122 0.000 2.051 7 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 7 E C 2.344 178.843 176.600 -0.169 0.000 0.991 7 E CA 1.212 57.643 56.400 0.052 0.000 0.799 7 E CB -0.265 29.675 29.700 0.401 0.000 0.748 7 E HN 0.342 nan 8.360 nan 0.000 0.449 8 R N 0.320 120.736 120.500 -0.140 0.000 2.080 8 R HA -0.182 4.158 4.340 -0.001 0.000 0.236 8 R C 2.272 178.415 176.300 -0.262 0.000 1.137 8 R CA 1.553 57.486 56.100 -0.277 0.000 0.943 8 R CB -0.253 29.966 30.300 -0.134 0.000 0.846 8 R HN 0.170 nan 8.270 nan 0.000 0.431 9 A N -0.533 122.158 122.820 -0.214 0.000 1.969 9 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 9 A C 2.119 179.548 177.584 -0.259 0.000 1.169 9 A CA 1.820 53.735 52.037 -0.202 0.000 0.635 9 A CB -0.580 18.330 19.000 -0.151 0.000 0.810 9 A HN 0.410 nan 8.150 nan 0.000 0.445 10 T N 0.555 114.868 114.554 -0.401 0.000 2.777 10 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 10 T C 1.779 176.357 174.700 -0.203 0.000 1.040 10 T CA 1.398 63.265 62.100 -0.389 0.000 1.141 10 T CB -0.256 68.219 68.868 -0.656 0.000 0.868 10 T HN 0.293 nan 8.240 nan 0.000 0.444 11 I N 1.816 122.257 120.570 -0.215 0.000 2.179 11 I HA -0.086 4.084 4.170 -0.001 0.000 0.242 11 I C 2.909 178.979 176.117 -0.079 0.000 1.088 11 I CA 1.068 62.269 61.300 -0.165 0.000 1.357 11 I CB -1.693 36.029 38.000 -0.463 0.000 1.051 11 I HN 0.182 nan 8.210 nan 0.000 0.409 12 A N 0.373 123.097 122.820 -0.161 0.000 1.933 12 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 12 A C 2.132 179.704 177.584 -0.020 0.000 1.175 12 A CA 2.105 54.087 52.037 -0.093 0.000 0.628 12 A CB -0.846 18.077 19.000 -0.128 0.000 0.814 12 A HN 0.444 nan 8.150 nan 0.000 0.444 13 D N -0.237 120.125 120.400 -0.063 0.000 2.117 13 D HA -0.124 4.516 4.640 -0.001 0.000 0.197 13 D C 1.709 177.986 176.300 -0.040 0.000 0.987 13 D CA 1.407 55.374 54.000 -0.055 0.000 0.829 13 D CB -0.202 40.545 40.800 -0.087 0.000 0.961 13 D HN 0.482 nan 8.370 nan 0.000 0.460 14 I N -0.564 119.977 120.570 -0.048 0.000 2.127 14 I HA -0.264 3.906 4.170 -0.001 0.000 0.241 14 I C 1.891 177.932 176.117 -0.125 0.000 1.075 14 I CA 0.960 62.183 61.300 -0.128 0.000 1.334 14 I CB -0.341 37.527 38.000 -0.219 0.000 1.040 14 I HN 0.040 nan 8.210 nan 0.000 0.405 15 F N 0.894 120.814 119.950 -0.050 0.000 2.216 15 F HA -0.223 4.304 4.527 -0.001 0.000 0.300 15 F C 2.895 178.728 175.800 0.056 0.000 1.085 15 F CA 1.541 59.574 58.000 0.055 0.000 1.326 15 F CB -0.571 38.457 39.000 0.047 0.000 1.027 15 F HN 0.145 nan 8.300 nan 0.000 0.497 16 S N -0.290 115.484 115.700 0.124 0.000 2.469 16 S HA -0.178 4.292 4.470 -0.001 0.000 0.238 16 S C 1.641 176.225 174.600 -0.025 0.000 0.998 16 S CA 1.008 59.221 58.200 0.023 0.000 0.957 16 S CB -0.414 62.783 63.200 -0.004 0.000 0.764 16 S HN 0.412 nan 8.310 nan 0.000 0.514 17 K N 0.172 120.551 120.400 -0.036 0.000 2.367 17 K HA 0.365 4.685 4.320 -0.001 0.000 0.194 17 K C -0.201 176.356 176.600 -0.072 0.000 1.027 17 K CA -0.031 56.217 56.287 -0.065 0.000 1.075 17 K CB 0.179 32.630 32.500 -0.082 0.000 0.845 17 K HN 0.396 nan 8.250 nan 0.000 0.529 18 L N 1.696 122.894 121.223 -0.042 0.000 2.292 18 L HA 0.194 4.534 4.340 -0.001 0.000 0.284 18 L C -0.060 176.815 176.870 0.009 0.000 1.065 18 L CA -0.802 54.036 54.840 -0.003 0.000 0.806 18 L CB 0.797 42.876 42.059 0.033 0.000 1.175 18 L HN 0.017 nan 8.230 nan 0.000 0.431 19 D N 2.357 122.758 120.400 0.001 0.000 2.344 19 D HA -0.026 4.613 4.640 -0.001 0.000 0.253 19 D C 0.661 177.041 176.300 0.133 0.000 1.255 19 D CA -0.074 53.925 54.000 -0.002 0.000 0.894 19 D CB 0.685 41.480 40.800 -0.008 0.000 1.067 19 D HN 0.308 nan 8.370 nan 0.000 0.492 20 Y N 2.554 122.832 120.300 -0.036 0.000 2.207 20 Y HA -0.154 4.396 4.550 -0.001 0.000 0.287 20 Y C 2.255 178.163 175.900 0.013 0.000 1.156 20 Y CA 0.828 58.902 58.100 -0.043 0.000 1.182 20 Y CB -0.490 37.862 38.460 -0.180 0.000 0.979 20 Y HN 0.557 nan 8.280 nan 0.000 0.521 21 E N -0.196 120.125 120.200 0.201 0.000 2.028 21 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 21 E C 2.424 179.075 176.600 0.085 0.000 0.988 21 E CA 1.041 57.524 56.400 0.139 0.000 0.799 21 E CB -0.091 29.677 29.700 0.113 0.000 0.755 21 E HN 0.316 nan 8.360 nan 0.000 0.447 22 A N 0.510 123.367 122.820 0.060 0.000 1.865 22 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 22 A C 2.423 180.019 177.584 0.019 0.000 1.191 22 A CA 1.768 53.822 52.037 0.028 0.000 0.623 22 A CB -0.864 18.142 19.000 0.010 0.000 0.826 22 A HN 0.233 nan 8.150 nan 0.000 0.444 23 V N -0.163 119.767 119.914 0.025 0.000 2.358 23 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 23 V C 2.794 178.891 176.094 0.006 0.000 1.047 23 V CA 1.958 64.257 62.300 -0.001 0.000 1.035 23 V CB -1.438 30.374 31.823 -0.017 0.000 0.658 23 V HN 0.631 nan 8.190 nan 0.000 0.452 24 G N -0.063 108.755 108.800 0.031 0.000 2.402 24 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.216 24 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.216 24 G C 1.613 176.522 174.900 0.015 0.000 1.162 24 G CA 0.874 45.987 45.100 0.022 0.000 0.777 24 G HN 0.573 nan 8.290 nan 0.000 0.539 25 G N 1.016 109.831 108.800 0.026 0.000 2.402 25 G HA2 0.096 4.055 3.960 -0.001 0.000 0.216 25 G HA3 0.096 4.055 3.960 -0.001 0.000 0.216 25 G C 2.034 176.931 174.900 -0.005 0.000 1.162 25 G CA 1.427 46.536 45.100 0.016 0.000 0.777 25 G HN 0.603 nan 8.290 nan 0.000 0.539 26 A N 0.195 123.010 122.820 -0.008 0.000 1.933 26 A HA 0.019 4.339 4.320 -0.001 0.000 0.218 26 A C 2.508 180.077 177.584 -0.025 0.000 1.175 26 A CA 2.375 54.399 52.037 -0.021 0.000 0.628 26 A CB -0.779 18.205 19.000 -0.026 0.000 0.814 26 A HN 0.292 nan 8.150 nan 0.000 0.444 27 T N -0.109 114.435 114.554 -0.016 0.000 2.737 27 T HA -0.090 4.259 4.350 -0.001 0.000 0.265 27 T C 1.850 176.544 174.700 -0.011 0.000 1.038 27 T CA 1.476 63.572 62.100 -0.005 0.000 1.144 27 T CB -0.328 68.547 68.868 0.012 0.000 0.866 27 T HN 0.306 nan 8.240 nan 0.000 0.434 28 L N 1.406 122.612 121.223 -0.028 0.000 2.056 28 L HA 0.127 4.467 4.340 -0.001 0.000 0.207 28 L C 2.579 179.390 176.870 -0.098 0.000 1.078 28 L CA 1.783 56.582 54.840 -0.069 0.000 0.749 28 L CB -1.010 40.986 42.059 -0.106 0.000 0.901 28 L HN 0.216 nan 8.230 nan 0.000 0.433 29 A N -0.437 122.336 122.820 -0.078 0.000 1.877 29 A HA -0.267 4.052 4.320 -0.001 0.000 0.216 29 A C 2.432 179.971 177.584 -0.076 0.000 1.186 29 A CA 1.822 53.813 52.037 -0.078 0.000 0.620 29 A CB -0.633 18.335 19.000 -0.053 0.000 0.822 29 A HN 0.449 nan 8.150 nan 0.000 0.443 30 R N -0.187 120.276 120.500 -0.062 0.000 2.096 30 R HA -0.179 4.161 4.340 -0.001 0.000 0.240 30 R C 2.286 178.533 176.300 -0.088 0.000 1.139 30 R CA 2.042 58.099 56.100 -0.072 0.000 0.952 30 R CB -1.563 28.708 30.300 -0.048 0.000 0.854 30 R HN 0.603 nan 8.270 nan 0.000 0.436 31 C N -0.198 119.080 119.300 -0.037 0.000 2.432 31 C HA -0.002 4.458 4.460 -0.001 0.000 0.277 31 C C 2.453 177.406 174.990 -0.061 0.000 1.249 31 C CA 0.807 59.836 59.018 0.018 0.000 1.725 31 C CB -1.163 26.619 27.740 0.070 0.000 2.028 31 C HN 0.609 nan 8.230 nan 0.000 0.477 32 L N 0.245 121.414 121.223 -0.088 0.000 2.265 32 L HA -0.073 4.266 4.340 -0.001 0.000 0.215 32 L C 2.310 179.105 176.870 -0.125 0.000 1.117 32 L CA 1.268 56.045 54.840 -0.105 0.000 0.782 32 L CB -0.460 41.529 42.059 -0.118 0.000 0.914 32 L HN 0.407 nan 8.230 nan 0.000 0.441 33 I N -1.558 118.930 120.570 -0.137 0.000 2.429 33 I HA -0.130 4.039 4.170 -0.001 0.000 0.247 33 I C 2.261 178.248 176.117 -0.216 0.000 1.099 33 I CA 0.444 61.660 61.300 -0.141 0.000 1.422 33 I CB 0.032 37.966 38.000 -0.109 0.000 1.112 33 I HN -0.071 nan 8.210 nan 0.000 0.430 34 V N -0.151 119.566 119.914 -0.328 0.000 2.453 34 V HA -0.190 3.930 4.120 -0.001 0.000 0.247 34 V C 0.271 175.894 176.094 -0.786 0.000 1.048 34 V CA 1.374 63.334 62.300 -0.567 0.000 1.049 34 V CB -0.584 30.772 31.823 -0.779 0.000 0.672 34 V HN 0.326 nan 8.190 nan 0.000 0.457 35 Y N -0.362 119.684 120.300 -0.424 0.000 2.747 35 Y HA 0.407 4.957 4.550 -0.001 0.000 0.362 35 Y C -1.926 173.370 175.900 -1.007 0.000 1.026 35 Y CA -2.995 54.490 58.100 -1.025 0.000 1.135 35 Y CB 0.243 38.045 38.460 -1.097 0.000 1.175 35 Y HN 0.194 nan 8.280 nan 0.000 0.643 36 P HA -0.158 nan 4.420 nan 0.000 0.225 36 P C 1.165 178.453 177.300 -0.020 0.000 1.148 36 P CA 1.333 64.350 63.100 -0.139 0.000 0.779 36 P CB -0.095 31.607 31.700 0.004 0.000 0.780 37 W N 0.354 121.719 121.300 0.109 0.000 2.465 37 W HA -0.097 4.563 4.660 -0.000 0.000 0.268 37 W C 1.599 178.177 176.519 0.098 0.000 1.242 37 W CA 1.448 58.836 57.345 0.073 0.000 1.248 37 W CB -2.502 26.995 29.460 0.063 0.000 1.118 37 W HN -0.053 nan 8.180 nan 0.000 0.587 38 T N -1.500 113.003 114.554 -0.086 0.000 3.007 38 T HA -0.173 4.177 4.350 -0.001 0.000 0.270 38 T C 1.533 176.407 174.700 0.290 0.000 1.107 38 T CA 1.481 63.695 62.100 0.191 0.000 1.118 38 T CB -0.551 68.364 68.868 0.078 0.000 0.889 38 T HN 0.449 nan 8.240 nan 0.000 0.506 39 Q N 0.718 120.613 119.800 0.158 0.000 2.181 39 Q HA -0.135 4.204 4.340 -0.001 0.000 0.205 39 Q C 2.425 178.504 176.000 0.133 0.000 0.980 39 Q CA 1.588 57.498 55.803 0.179 0.000 0.862 39 Q CB -0.312 28.476 28.738 0.082 0.000 0.905 39 Q HN 0.631 nan 8.270 nan 0.000 0.429 40 R N 0.028 120.524 120.500 -0.008 0.000 2.091 40 R HA -0.208 4.132 4.340 -0.001 0.000 0.238 40 R C 1.492 177.635 176.300 -0.262 0.000 1.136 40 R CA 1.548 57.544 56.100 -0.175 0.000 0.959 40 R CB -0.253 29.852 30.300 -0.325 0.000 0.856 40 R HN 0.268 nan 8.270 nan 0.000 0.437 41 Y N -0.845 119.373 120.300 -0.138 0.000 2.403 41 Y HA -0.089 4.461 4.550 -0.001 0.000 0.291 41 Y C 0.630 176.166 175.900 -0.607 0.000 1.143 41 Y CA 0.809 58.672 58.100 -0.396 0.000 1.257 41 Y CB 0.043 38.167 38.460 -0.560 0.000 0.984 41 Y HN 0.025 nan 8.280 nan 0.000 0.550 42 F N -1.228 118.688 119.950 -0.056 0.000 2.923 42 F HA 0.391 4.918 4.527 -0.001 0.000 0.314 42 F C 1.665 177.475 175.800 0.017 0.000 1.196 42 F CA -0.606 57.259 58.000 -0.226 0.000 1.320 42 F CB -0.048 38.605 39.000 -0.578 0.000 0.953 42 F HN -0.103 nan 8.300 nan 0.000 0.505 43 G N -0.164 108.727 108.800 0.152 0.000 2.708 43 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.210 43 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.210 43 G C 1.057 176.065 174.900 0.181 0.000 1.141 43 G CA 0.319 45.502 45.100 0.138 0.000 0.788 43 G HN 0.321 nan 8.290 nan 0.000 0.531 44 N N -0.263 118.616 118.700 0.299 0.000 2.416 44 N HA 0.178 4.918 4.740 -0.001 0.000 0.267 44 N C -0.473 175.190 175.510 0.254 0.000 1.294 44 N CA -0.248 52.938 53.050 0.227 0.000 0.891 44 N CB 0.374 38.933 38.487 0.120 0.000 1.238 44 N HN 0.108 nan 8.380 nan 0.000 0.508 45 F N 0.486 120.477 119.950 0.069 0.000 2.684 45 F HA 0.314 4.841 4.527 -0.001 0.000 0.298 45 F C 1.645 177.464 175.800 0.031 0.000 1.120 45 F CA -0.312 57.718 58.000 0.051 0.000 1.332 45 F CB 0.127 39.163 39.000 0.061 0.000 0.986 45 F HN 0.062 nan 8.300 nan 0.000 0.524 46 G N 0.854 109.748 108.800 0.156 0.000 2.512 46 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.254 46 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.254 46 G C -0.102 174.853 174.900 0.092 0.000 1.199 46 G CA -0.579 44.576 45.100 0.092 0.000 0.941 46 G HN 0.242 nan 8.290 nan 0.000 0.569 47 N N 1.167 119.906 118.700 0.065 0.000 2.442 47 N HA 0.468 5.208 4.740 -0.001 0.000 0.265 47 N C 0.063 175.602 175.510 0.048 0.000 1.138 47 N CA 0.377 53.456 53.050 0.049 0.000 0.956 47 N CB 1.106 39.613 38.487 0.033 0.000 1.067 47 N HN 0.485 nan 8.380 nan 0.000 0.474 51 A N 2.199 125.010 122.820 -0.015 0.000 1.898 51 A HA 0.115 4.435 4.320 -0.001 0.000 0.216 51 A C 2.073 179.646 177.584 -0.019 0.000 1.181 51 A CA 2.118 54.141 52.037 -0.023 0.000 0.620 51 A CB -0.808 18.175 19.000 -0.028 0.000 0.819 51 A HN 0.801 nan 8.150 nan 0.000 0.442 52 A N -0.260 122.552 122.820 -0.012 0.000 1.972 52 A HA 0.205 4.525 4.320 -0.001 0.000 0.219 52 A C 2.406 179.987 177.584 -0.005 0.000 1.169 52 A CA 1.919 53.951 52.037 -0.009 0.000 0.635 52 A CB -0.751 18.245 19.000 -0.006 0.000 0.810 52 A HN 0.933 nan 8.150 nan 0.000 0.446 53 A N -0.051 122.768 122.820 -0.002 0.000 1.874 53 A HA 0.042 4.362 4.320 -0.001 0.000 0.214 53 A C 2.068 179.654 177.584 0.003 0.000 1.189 53 A CA 1.235 53.274 52.037 0.004 0.000 0.615 53 A CB -0.536 18.468 19.000 0.008 0.000 0.830 53 A HN 0.445 nan 8.150 nan 0.000 0.443 54 I N -0.379 120.187 120.570 -0.006 0.000 2.208 54 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 54 I C 2.544 178.651 176.117 -0.017 0.000 1.097 54 I CA 1.239 62.529 61.300 -0.017 0.000 1.363 54 I CB -0.284 37.695 38.000 -0.035 0.000 1.051 54 I HN 0.266 nan 8.210 nan 0.000 0.413 55 M N -0.088 119.502 119.600 -0.016 0.000 2.229 55 M HA -0.056 4.423 4.480 -0.001 0.000 0.264 55 M C 2.062 178.359 176.300 -0.004 0.000 1.063 55 M CA 1.474 56.765 55.300 -0.014 0.000 1.114 55 M CB -1.436 31.155 32.600 -0.016 0.000 1.387 55 M HN 0.300 nan 8.290 nan 0.000 0.420 56 G N 0.023 108.824 108.800 0.001 0.000 3.284 56 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.236 56 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.236 56 G C 0.390 175.298 174.900 0.014 0.000 1.158 56 G CA -0.269 44.835 45.100 0.007 0.000 0.774 56 G HN 0.340 nan 8.290 nan 0.000 0.545 57 N N 1.326 120.037 118.700 0.018 0.000 2.408 57 N HA 0.162 4.902 4.740 -0.001 0.000 0.257 57 N C -1.342 174.195 175.510 0.044 0.000 1.064 57 N CA -1.647 51.423 53.050 0.033 0.000 0.952 57 N CB 2.468 40.980 38.487 0.041 0.000 1.093 57 N HN -0.061 nan 8.380 nan 0.000 0.490 58 P HA -0.072 nan 4.420 nan 0.000 0.219 58 P C 1.375 178.714 177.300 0.065 0.000 1.150 58 P CA 1.132 64.258 63.100 0.043 0.000 0.814 58 P CB 0.325 32.041 31.700 0.026 0.000 0.787 59 M N -1.205 118.441 119.600 0.076 0.000 2.229 59 M HA -0.051 4.429 4.480 -0.001 0.000 0.264 59 M C 2.263 178.728 176.300 0.276 0.000 1.063 59 M CA 1.463 56.828 55.300 0.109 0.000 1.114 59 M CB -0.712 31.893 32.600 0.009 0.000 1.387 59 M HN -0.137 nan 8.290 nan 0.000 0.420 60 I N 0.414 121.114 120.570 0.217 0.000 2.252 60 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 60 I C 2.800 178.980 176.117 0.104 0.000 1.102 60 I CA 1.087 62.467 61.300 0.132 0.000 1.385 60 I CB -0.565 37.442 38.000 0.011 0.000 1.064 60 I HN 0.232 nan 8.210 nan 0.000 0.414 61 A N 1.149 124.020 122.820 0.085 0.000 1.883 61 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 61 A C 2.440 180.085 177.584 0.103 0.000 1.186 61 A CA 2.070 54.150 52.037 0.072 0.000 0.624 61 A CB -0.603 18.430 19.000 0.054 0.000 0.822 61 A HN 0.371 nan 8.150 nan 0.000 0.444 62 K N -1.051 119.425 120.400 0.128 0.000 2.057 62 K HA -0.266 4.053 4.320 -0.001 0.000 0.207 62 K C 1.967 178.688 176.600 0.201 0.000 1.049 62 K CA 2.164 58.536 56.287 0.141 0.000 0.931 62 K CB -0.470 32.102 32.500 0.119 0.000 0.714 62 K HN 0.582 nan 8.250 nan 0.000 0.440 63 H N -0.144 119.030 119.070 0.173 0.000 2.428 63 H HA 0.071 4.627 4.556 -0.001 0.000 0.296 63 H C 1.893 177.303 175.328 0.137 0.000 1.062 63 H CA 1.811 57.989 56.048 0.216 0.000 1.350 63 H CB -0.402 29.590 29.762 0.383 0.000 1.403 63 H HN 0.408 nan 8.280 nan 0.000 0.533 64 G N -1.052 107.775 108.800 0.044 0.000 2.442 64 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 64 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 64 G C 1.731 176.635 174.900 0.006 0.000 1.141 64 G CA 1.320 46.408 45.100 -0.019 0.000 0.763 64 G HN 0.447 nan 8.290 nan 0.000 0.554 65 T N 0.972 115.569 114.554 0.073 0.000 2.708 65 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 65 T C 2.629 177.453 174.700 0.207 0.000 1.037 65 T CA 1.767 63.966 62.100 0.165 0.000 1.146 65 T CB -0.576 68.407 68.868 0.192 0.000 0.865 65 T HN 0.288 nan 8.240 nan 0.000 0.435 66 T N 2.249 116.859 114.554 0.094 0.000 2.720 66 T HA -0.032 4.318 4.350 -0.001 0.000 0.268 66 T C 1.967 176.671 174.700 0.006 0.000 1.037 66 T CA 1.021 63.155 62.100 0.056 0.000 1.144 66 T CB -0.476 68.402 68.868 0.017 0.000 0.864 66 T HN 0.329 nan 8.240 nan 0.000 0.444 67 I N 0.707 121.210 120.570 -0.112 0.000 2.163 67 I HA -0.155 4.015 4.170 -0.001 0.000 0.243 67 I C 2.352 178.458 176.117 -0.017 0.000 1.085 67 I CA 0.980 62.236 61.300 -0.074 0.000 1.347 67 I CB -0.376 37.574 38.000 -0.083 0.000 1.044 67 I HN 0.199 nan 8.210 nan 0.000 0.408 68 L N 0.066 121.264 121.223 -0.041 0.000 2.042 68 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 68 L C 2.543 179.210 176.870 -0.338 0.000 1.076 68 L CA 2.173 56.897 54.840 -0.193 0.000 0.749 68 L CB -1.533 40.332 42.059 -0.323 0.000 0.893 68 L HN 0.355 nan 8.230 nan 0.000 0.432 69 H N -1.076 117.927 119.070 -0.112 0.000 2.423 69 H HA -0.073 4.482 4.556 -0.001 0.000 0.297 69 H C 2.189 177.514 175.328 -0.004 0.000 1.075 69 H CA 1.250 57.296 56.048 -0.003 0.000 1.342 69 H CB -0.190 29.628 29.762 0.093 0.000 1.395 69 H HN 0.351 nan 8.280 nan 0.000 0.530 70 G N 0.185 109.038 108.800 0.088 0.000 2.418 70 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 70 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 70 G C 1.583 176.555 174.900 0.120 0.000 1.158 70 G CA 0.693 45.818 45.100 0.042 0.000 0.771 70 G HN 0.279 nan 8.290 nan 0.000 0.545 71 L N 0.335 121.617 121.223 0.098 0.000 2.056 71 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 71 L C 2.581 179.419 176.870 -0.053 0.000 1.078 71 L CA 1.353 56.289 54.840 0.159 0.000 0.749 71 L CB -0.417 41.807 42.059 0.275 0.000 0.901 71 L HN 0.249 nan 8.230 nan 0.000 0.433 72 D N 0.437 120.707 120.400 -0.217 0.000 2.158 72 D HA -0.268 4.372 4.640 -0.001 0.000 0.197 72 D C 2.240 178.493 176.300 -0.078 0.000 0.995 72 D CA 1.285 55.133 54.000 -0.253 0.000 0.846 72 D CB 0.127 40.891 40.800 -0.061 0.000 0.941 72 D HN 0.221 nan 8.370 nan 0.000 0.456 73 R N 0.199 120.728 120.500 0.047 0.000 2.083 73 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 73 R C 2.397 178.743 176.300 0.076 0.000 1.137 73 R CA 1.565 57.725 56.100 0.099 0.000 0.951 73 R CB -0.271 30.134 30.300 0.176 0.000 0.851 73 R HN 0.153 nan 8.270 nan 0.000 0.434 74 A N 0.158 123.034 122.820 0.093 0.000 1.902 74 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 74 A C 2.262 179.867 177.584 0.035 0.000 1.181 74 A CA 1.612 53.642 52.037 -0.012 0.000 0.623 74 A CB -0.570 18.331 19.000 -0.165 0.000 0.818 74 A HN 0.235 nan 8.150 nan 0.000 0.443 75 V N 0.158 120.018 119.914 -0.089 0.000 2.380 75 V HA -0.293 3.826 4.120 -0.001 0.000 0.251 75 V C 2.213 178.193 176.094 -0.190 0.000 1.063 75 V CA 2.429 64.537 62.300 -0.321 0.000 1.055 75 V CB -0.667 30.770 31.823 -0.643 0.000 0.657 75 V HN 0.577 nan 8.190 nan 0.000 0.455 76 K N 0.029 120.365 120.400 -0.106 0.000 2.459 76 K HA 0.091 4.410 4.320 -0.001 0.000 0.193 76 K C 0.490 177.070 176.600 -0.034 0.000 1.030 76 K CA 0.316 56.567 56.287 -0.060 0.000 1.026 76 K CB 0.084 32.571 32.500 -0.021 0.000 0.809 76 K HN 0.434 nan 8.250 nan 0.000 0.504 77 N N 0.527 119.211 118.700 -0.026 0.000 2.622 77 N HA 0.123 4.863 4.740 -0.001 0.000 0.304 77 N C 0.504 176.024 175.510 0.017 0.000 1.844 77 N CA -0.018 53.031 53.050 -0.001 0.000 0.886 77 N CB 0.804 39.299 38.487 0.013 0.000 1.366 77 N HN 0.016 nan 8.380 nan 0.000 0.491 78 M N -0.042 119.558 119.600 0.000 0.000 2.144 78 M HA -0.119 4.361 4.480 -0.001 0.000 0.260 78 M C 0.499 176.984 176.300 0.309 0.000 1.067 78 M CA 1.584 56.921 55.300 0.062 0.000 1.095 78 M CB -0.316 32.154 32.600 -0.216 0.000 1.365 78 M HN 0.089 nan 8.290 nan 0.000 0.406 79 D N -0.586 119.931 120.400 0.195 0.000 2.328 79 D HA 0.041 4.680 4.640 -0.001 0.000 0.221 79 D C 0.387 176.741 176.300 0.091 0.000 1.072 79 D CA 0.307 54.417 54.000 0.184 0.000 0.850 79 D CB -0.084 40.803 40.800 0.145 0.000 0.922 79 D HN 0.274 nan 8.370 nan 0.000 0.516 80 N N 0.395 119.134 118.700 0.065 0.000 2.595 80 N HA 0.144 4.883 4.740 -0.001 0.000 0.291 80 N C 0.945 176.449 175.510 -0.010 0.000 1.706 80 N CA -0.078 52.987 53.050 0.024 0.000 0.867 80 N CB 0.213 38.715 38.487 0.025 0.000 1.414 80 N HN -0.067 nan 8.380 nan 0.000 0.492 81 I N -0.133 120.413 120.570 -0.041 0.000 2.252 81 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 81 I C 2.319 178.330 176.117 -0.176 0.000 1.102 81 I CA 0.861 62.055 61.300 -0.177 0.000 1.385 81 I CB -0.010 37.840 38.000 -0.250 0.000 1.064 81 I HN 0.292 nan 8.210 nan 0.000 0.414 82 K N 1.805 122.146 120.400 -0.099 0.000 2.009 82 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 82 K C 2.224 178.826 176.600 0.003 0.000 1.049 82 K CA 1.907 58.163 56.287 -0.052 0.000 0.929 82 K CB -0.193 32.286 32.500 -0.036 0.000 0.714 82 K HN 0.260 nan 8.250 nan 0.000 0.440 83 A N 0.516 123.341 122.820 0.009 0.000 1.933 83 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 83 A C 2.179 179.799 177.584 0.060 0.000 1.175 83 A CA 2.152 54.206 52.037 0.029 0.000 0.628 83 A CB -1.009 18.004 19.000 0.022 0.000 0.814 83 A HN 0.513 nan 8.150 nan 0.000 0.444 84 T N -1.480 113.115 114.554 0.070 0.000 2.833 84 T HA -0.120 4.230 4.350 -0.001 0.000 0.269 84 T C 1.134 176.011 174.700 0.296 0.000 1.054 84 T CA 1.429 63.612 62.100 0.140 0.000 1.135 84 T CB -0.327 68.600 68.868 0.098 0.000 0.869 84 T HN 0.519 nan 8.240 nan 0.000 0.466 85 Y N 0.478 120.750 120.300 -0.046 0.000 2.524 85 Y HA 0.590 5.140 4.550 -0.001 0.000 0.266 85 Y C 1.991 177.858 175.900 -0.055 0.000 1.180 85 Y CA -1.389 56.672 58.100 -0.065 0.000 1.244 85 Y CB -0.866 37.522 38.460 -0.120 0.000 1.125 85 Y HN 0.161 nan 8.280 nan 0.000 0.524 86 A N 0.075 122.950 122.820 0.091 0.000 1.883 86 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 86 A C 2.212 179.801 177.584 0.009 0.000 1.186 86 A CA 1.872 53.929 52.037 0.034 0.000 0.624 86 A CB -0.191 18.822 19.000 0.023 0.000 0.822 86 A HN 0.318 nan 8.150 nan 0.000 0.444 87 E N -0.106 120.098 120.200 0.007 0.000 2.072 87 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 87 E C 2.102 178.697 176.600 -0.008 0.000 0.982 87 E CA 0.857 57.253 56.400 -0.006 0.000 0.803 87 E CB -0.391 29.307 29.700 -0.005 0.000 0.755 87 E HN 0.668 nan 8.360 nan 0.000 0.453 88 L N 1.067 122.272 121.223 -0.029 0.000 2.079 88 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 88 L C 2.776 179.704 176.870 0.096 0.000 1.081 88 L CA 1.203 56.045 54.840 0.004 0.000 0.752 88 L CB -0.478 41.440 42.059 -0.235 0.000 0.896 88 L HN 0.126 nan 8.230 nan 0.000 0.433 89 S N -0.291 115.406 115.700 -0.004 0.000 2.368 89 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 89 S C 1.979 176.583 174.600 0.007 0.000 1.030 89 S CA 1.360 59.552 58.200 -0.014 0.000 0.999 89 S CB -0.185 62.986 63.200 -0.048 0.000 0.844 89 S HN 0.184 nan 8.310 nan 0.000 0.459 90 V N 2.190 122.095 119.914 -0.015 0.000 2.343 90 V HA -0.125 3.995 4.120 -0.001 0.000 0.247 90 V C 2.499 178.564 176.094 -0.048 0.000 1.051 90 V CA 1.827 64.103 62.300 -0.041 0.000 1.036 90 V CB -0.942 30.857 31.823 -0.040 0.000 0.654 90 V HN 0.540 nan 8.190 nan 0.000 0.451 91 L N 0.239 121.445 121.223 -0.028 0.000 1.989 91 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 91 L C 2.342 179.132 176.870 -0.133 0.000 1.071 91 L CA 2.253 57.037 54.840 -0.092 0.000 0.749 91 L CB -1.004 40.989 42.059 -0.111 0.000 0.890 91 L HN 0.406 nan 8.230 nan 0.000 0.431 92 H N -1.837 117.210 119.070 -0.038 0.000 2.495 92 H HA 0.021 4.577 4.556 -0.001 0.000 0.287 92 H C 2.299 177.616 175.328 -0.020 0.000 1.033 92 H CA 1.139 57.196 56.048 0.014 0.000 1.307 92 H CB 0.121 29.988 29.762 0.175 0.000 1.401 92 H HN 0.465 nan 8.280 nan 0.000 0.555 93 S N -0.179 115.541 115.700 0.033 0.000 2.431 93 S HA -0.045 4.424 4.470 -0.001 0.000 0.210 93 S C 1.765 176.176 174.600 -0.314 0.000 1.013 93 S CA 0.309 58.466 58.200 -0.072 0.000 0.920 93 S CB 0.150 63.325 63.200 -0.042 0.000 0.882 93 S HN 0.215 nan 8.310 nan 0.000 0.567 94 E N 1.321 121.367 120.200 -0.257 0.000 2.152 94 E HA 0.047 4.396 4.350 -0.001 0.000 0.192 94 E C 1.924 178.266 176.600 -0.431 0.000 0.983 94 E CA 0.899 57.114 56.400 -0.309 0.000 0.818 94 E CB -0.029 29.591 29.700 -0.134 0.000 0.758 94 E HN 0.562 nan 8.360 nan 0.000 0.467 95 K N -0.197 120.015 120.400 -0.313 0.000 2.214 95 K HA 0.129 4.449 4.320 -0.001 0.000 0.201 95 K C 1.553 178.042 176.600 -0.186 0.000 1.049 95 K CA 0.329 56.493 56.287 -0.205 0.000 0.978 95 K CB 0.255 32.685 32.500 -0.116 0.000 0.842 95 K HN 0.071 nan 8.250 nan 0.000 0.474 96 L N -0.228 120.873 121.223 -0.203 0.000 2.513 96 L HA 0.141 4.480 4.340 -0.001 0.000 0.222 96 L C -0.264 176.645 176.870 0.066 0.000 1.096 96 L CA 0.124 54.922 54.840 -0.070 0.000 0.857 96 L CB -0.220 41.752 42.059 -0.145 0.000 1.026 96 L HN 0.334 nan 8.230 nan 0.000 0.469 97 H N -1.128 117.957 119.070 0.026 0.000 2.692 97 H HA -0.118 4.438 4.556 -0.001 0.000 0.316 97 H C -0.237 175.117 175.328 0.043 0.000 1.176 97 H CA -0.116 55.961 56.048 0.048 0.000 1.142 97 H CB -1.892 27.910 29.762 0.067 0.000 1.475 97 H HN -0.003 nan 8.280 nan 0.000 0.423 98 V N 1.143 121.017 119.914 -0.067 0.000 2.439 98 V HA -0.028 4.092 4.120 -0.001 0.000 0.271 98 V C 1.143 177.040 176.094 -0.327 0.000 1.040 98 V CA -0.194 61.832 62.300 -0.457 0.000 1.002 98 V CB 1.016 32.461 31.823 -0.630 0.000 1.000 98 V HN 0.467 nan 8.190 nan 0.000 0.477 99 D N 8.491 128.770 120.400 -0.201 0.000 2.533 99 D HA 0.002 4.642 4.640 -0.001 0.000 0.236 99 D C -1.212 174.907 176.300 -0.301 0.000 1.137 99 D CA -1.000 52.931 54.000 -0.116 0.000 0.867 99 D CB 1.813 42.622 40.800 0.015 0.000 1.170 99 D HN 0.308 nan 8.370 nan 0.000 0.474 100 P HA -0.118 nan 4.420 nan 0.000 0.222 100 P C 0.685 177.946 177.300 -0.065 0.000 1.147 100 P CA 0.555 63.608 63.100 -0.079 0.000 0.790 100 P CB 0.433 32.244 31.700 0.185 0.000 0.780 101 D N 0.247 120.614 120.400 -0.056 0.000 2.158 101 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 101 D C 1.742 177.998 176.300 -0.073 0.000 0.995 101 D CA 0.947 54.932 54.000 -0.026 0.000 0.846 101 D CB -0.704 40.096 40.800 0.000 0.000 0.941 101 D HN 0.170 nan 8.370 nan 0.000 0.456 102 N N 0.057 118.646 118.700 -0.184 0.000 2.205 102 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 102 N C 1.713 177.096 175.510 -0.213 0.000 1.015 102 N CA 0.578 53.492 53.050 -0.228 0.000 0.862 102 N CB -0.378 37.901 38.487 -0.347 0.000 0.986 102 N HN 0.249 nan 8.380 nan 0.000 0.429 103 F N 1.729 121.649 119.950 -0.051 0.000 2.186 103 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 103 F C 2.246 178.024 175.800 -0.036 0.000 1.090 103 F CA 0.758 58.726 58.000 -0.054 0.000 1.307 103 F CB -0.242 38.715 39.000 -0.072 0.000 1.019 103 F HN -0.089 nan 8.300 nan 0.000 0.489 104 K N 0.410 120.885 120.400 0.126 0.000 2.103 104 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 104 K C 2.207 178.822 176.600 0.025 0.000 1.052 104 K CA 0.851 57.181 56.287 0.071 0.000 0.945 104 K CB -0.803 31.727 32.500 0.051 0.000 0.722 104 K HN 0.328 nan 8.250 nan 0.000 0.443 105 L N 0.641 121.828 121.223 -0.060 0.000 2.012 105 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 105 L C 2.539 179.427 176.870 0.029 0.000 1.073 105 L CA 0.840 55.575 54.840 -0.175 0.000 0.748 105 L CB -0.586 41.200 42.059 -0.456 0.000 0.891 105 L HN 0.084 nan 8.230 nan 0.000 0.431 106 L N -0.657 120.600 121.223 0.056 0.000 2.056 106 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 106 L C 2.630 179.568 176.870 0.113 0.000 1.078 106 L CA 1.618 56.521 54.840 0.105 0.000 0.749 106 L CB -0.369 41.761 42.059 0.119 0.000 0.901 106 L HN 0.079 nan 8.230 nan 0.000 0.433 107 S N -0.244 115.519 115.700 0.105 0.000 2.370 107 S HA -0.200 4.270 4.470 -0.001 0.000 0.226 107 S C 1.580 176.258 174.600 0.129 0.000 1.033 107 S CA 1.474 59.732 58.200 0.096 0.000 1.011 107 S CB -0.496 62.742 63.200 0.064 0.000 0.852 107 S HN 0.538 nan 8.310 nan 0.000 0.457 108 D N 0.823 121.302 120.400 0.130 0.000 2.117 108 D HA -0.062 4.578 4.640 -0.001 0.000 0.197 108 D C 2.105 178.500 176.300 0.160 0.000 0.987 108 D CA 0.831 54.925 54.000 0.157 0.000 0.829 108 D CB -0.595 40.300 40.800 0.158 0.000 0.961 108 D HN 0.355 nan 8.370 nan 0.000 0.460 109 C N 0.403 119.800 119.300 0.162 0.000 2.413 109 C HA -0.108 4.351 4.460 -0.001 0.000 0.276 109 C C 2.683 177.723 174.990 0.082 0.000 1.236 109 C CA 0.071 59.159 59.018 0.116 0.000 1.735 109 C CB -1.016 26.791 27.740 0.111 0.000 2.031 109 C HN 0.326 nan 8.230 nan 0.000 0.474 110 L N 1.186 122.473 121.223 0.107 0.000 2.013 110 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 110 L C 2.523 179.469 176.870 0.128 0.000 1.073 110 L CA 2.355 57.264 54.840 0.116 0.000 0.753 110 L CB -1.318 40.845 42.059 0.173 0.000 0.890 110 L HN 0.312 nan 8.230 nan 0.000 0.432 111 T N -0.108 114.579 114.554 0.221 0.000 2.720 111 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 111 T C 1.954 176.631 174.700 -0.038 0.000 1.037 111 T CA 2.123 64.357 62.100 0.223 0.000 1.144 111 T CB -0.362 68.723 68.868 0.361 0.000 0.864 111 T HN 0.353 nan 8.240 nan 0.000 0.444 112 I N 0.551 121.129 120.570 0.014 0.000 2.353 112 I HA -0.110 4.060 4.170 -0.001 0.000 0.248 112 I C 2.417 178.471 176.117 -0.106 0.000 1.119 112 I CA 0.633 61.913 61.300 -0.034 0.000 1.417 112 I CB -0.342 37.670 38.000 0.020 0.000 1.078 112 I HN 0.077 nan 8.210 nan 0.000 0.421 113 V N 0.299 120.157 119.914 -0.093 0.000 2.295 113 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 113 V C 2.440 178.401 176.094 -0.221 0.000 1.049 113 V CA 1.616 63.844 62.300 -0.120 0.000 1.024 113 V CB -0.392 31.385 31.823 -0.077 0.000 0.648 113 V HN 0.230 nan 8.190 nan 0.000 0.447 114 V N 0.204 119.920 119.914 -0.330 0.000 2.343 114 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 114 V C 2.719 178.366 176.094 -0.745 0.000 1.051 114 V CA 1.974 63.935 62.300 -0.565 0.000 1.036 114 V CB -1.130 30.216 31.823 -0.795 0.000 0.654 114 V HN 0.566 nan 8.190 nan 0.000 0.451 115 A N 0.087 122.383 122.820 -0.872 0.000 1.892 115 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 115 A C 2.419 179.840 177.584 -0.272 0.000 1.188 115 A CA 2.475 54.118 52.037 -0.657 0.000 0.631 115 A CB -0.870 17.949 19.000 -0.301 0.000 0.822 115 A HN 0.605 nan 8.150 nan 0.000 0.447 116 A N -1.260 121.436 122.820 -0.207 0.000 1.930 116 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 116 A C 2.209 179.724 177.584 -0.116 0.000 1.175 116 A CA 1.744 53.711 52.037 -0.118 0.000 0.627 116 A CB -0.497 18.448 19.000 -0.092 0.000 0.815 116 A HN 0.682 nan 8.150 nan 0.000 0.443 117 Q N -0.436 119.268 119.800 -0.160 0.000 2.020 117 Q HA -0.027 4.312 4.340 -0.001 0.000 0.198 117 Q C 1.870 177.799 176.000 -0.119 0.000 0.974 117 Q CA 1.255 56.977 55.803 -0.134 0.000 0.829 117 Q CB -0.146 28.498 28.738 -0.156 0.000 0.894 117 Q HN 0.655 nan 8.270 nan 0.000 0.433 118 L N -0.092 121.038 121.223 -0.156 0.000 2.395 118 L HA 0.089 4.429 4.340 -0.001 0.000 0.218 118 L C 1.541 178.400 176.870 -0.017 0.000 1.130 118 L CA 0.388 55.176 54.840 -0.087 0.000 0.826 118 L CB -0.709 41.296 42.059 -0.090 0.000 0.941 118 L HN 0.516 nan 8.230 nan 0.000 0.451 119 G N 1.128 109.916 108.800 -0.020 0.000 2.634 119 G HA2 -0.465 3.495 3.960 -0.001 0.000 0.309 119 G HA3 -0.465 3.495 3.960 -0.001 0.000 0.309 119 G C 0.818 175.759 174.900 0.069 0.000 1.265 119 G CA 0.832 45.943 45.100 0.018 0.000 0.998 119 G HN 0.258 nan 8.290 nan 0.000 0.551 120 K N 0.843 121.273 120.400 0.049 0.000 2.283 120 K HA 0.271 4.590 4.320 -0.001 0.000 0.202 120 K C 2.926 179.562 176.600 0.061 0.000 1.048 120 K CA 1.647 57.965 56.287 0.052 0.000 0.948 120 K CB -0.429 32.089 32.500 0.031 0.000 0.742 120 K HN 0.704 nan 8.250 nan 0.000 0.458 121 A N 0.225 123.082 122.820 0.063 0.000 2.067 121 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 121 A C 0.924 178.569 177.584 0.102 0.000 1.158 121 A CA 0.584 52.658 52.037 0.063 0.000 0.661 121 A CB -0.375 18.651 19.000 0.043 0.000 0.801 121 A HN 0.346 nan 8.150 nan 0.000 0.452 122 F N 2.601 122.528 119.950 -0.038 0.000 2.640 122 F HA 0.274 4.800 4.527 -0.001 0.000 0.354 122 F C 1.075 176.876 175.800 0.001 0.000 1.213 122 F CA -0.679 57.294 58.000 -0.044 0.000 1.314 122 F CB -0.555 38.397 39.000 -0.080 0.000 1.679 122 F HN 0.197 nan 8.300 nan 0.000 0.622 123 S N 0.677 116.297 115.700 -0.134 0.000 2.634 123 S HA 0.370 4.840 4.470 -0.001 0.000 0.261 123 S C 1.657 176.141 174.600 -0.193 0.000 1.271 123 S CA -0.323 57.817 58.200 -0.099 0.000 0.985 123 S CB 0.984 64.166 63.200 -0.031 0.000 0.968 123 S HN 0.519 nan 8.310 nan 0.000 0.568 124 G N -0.143 108.596 108.800 -0.102 0.000 2.440 124 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 124 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 124 G C 1.219 176.075 174.900 -0.073 0.000 1.154 124 G CA 1.007 46.053 45.100 -0.090 0.000 0.767 124 G HN 0.879 nan 8.290 nan 0.000 0.552 125 E N -0.337 119.842 120.200 -0.035 0.000 2.106 125 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 125 E C 2.644 179.345 176.600 0.168 0.000 0.984 125 E CA 0.772 57.193 56.400 0.035 0.000 0.806 125 E CB -0.016 29.647 29.700 -0.061 0.000 0.750 125 E HN 0.258 nan 8.360 nan 0.000 0.458 126 V N 0.982 120.930 119.914 0.056 0.000 2.307 126 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 126 V C 2.535 178.514 176.094 -0.191 0.000 1.045 126 V CA 2.141 64.418 62.300 -0.038 0.000 1.024 126 V CB -0.607 31.131 31.823 -0.142 0.000 0.651 126 V HN 0.381 nan 8.190 nan 0.000 0.449 127 Q N -0.207 119.287 119.800 -0.511 0.000 2.135 127 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 127 Q C 2.247 178.267 176.000 0.034 0.000 0.981 127 Q CA 1.941 57.488 55.803 -0.426 0.000 0.856 127 Q CB -0.250 28.213 28.738 -0.459 0.000 0.902 127 Q HN 0.654 nan 8.270 nan 0.000 0.425 128 A N 0.636 123.484 122.820 0.046 0.000 1.902 128 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 128 A C 2.247 179.954 177.584 0.204 0.000 1.181 128 A CA 1.757 53.868 52.037 0.123 0.000 0.623 128 A CB -0.914 18.148 19.000 0.104 0.000 0.818 128 A HN 0.550 nan 8.150 nan 0.000 0.443 129 A N -1.482 121.485 122.820 0.245 0.000 1.898 129 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 129 A C 2.106 179.899 177.584 0.348 0.000 1.181 129 A CA 1.399 53.612 52.037 0.294 0.000 0.620 129 A CB -0.731 18.389 19.000 0.201 0.000 0.819 129 A HN 0.595 nan 8.150 nan 0.000 0.442 130 F N 0.206 120.258 119.950 0.170 0.000 2.095 130 F HA -0.267 4.260 4.527 -0.001 0.000 0.298 130 F C 2.606 178.597 175.800 0.318 0.000 1.104 130 F CA 2.114 60.268 58.000 0.256 0.000 1.232 130 F CB 0.004 39.183 39.000 0.298 0.000 0.987 130 F HN 0.319 nan 8.300 nan 0.000 0.475 131 Q N 1.136 121.103 119.800 0.279 0.000 2.119 131 Q HA -0.220 4.120 4.340 -0.001 0.000 0.201 131 Q C 2.110 178.189 176.000 0.130 0.000 0.972 131 Q CA 1.884 57.779 55.803 0.154 0.000 0.847 131 Q CB -0.353 28.484 28.738 0.164 0.000 0.903 131 Q HN 0.435 nan 8.270 nan 0.000 0.433 132 K N -0.905 119.619 120.400 0.206 0.000 2.009 132 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 132 K C 1.936 178.710 176.600 0.291 0.000 1.049 132 K CA 1.501 57.916 56.287 0.214 0.000 0.929 132 K CB -0.501 32.163 32.500 0.274 0.000 0.714 132 K HN 0.292 nan 8.250 nan 0.000 0.440 133 F N 1.816 121.938 119.950 0.287 0.000 2.065 133 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 133 F C 1.705 177.514 175.800 0.015 0.000 1.112 133 F CA 1.646 59.789 58.000 0.239 0.000 1.212 133 F CB -0.324 38.700 39.000 0.041 0.000 0.975 133 F HN 0.001 nan 8.300 nan 0.000 0.476 134 L N -0.456 120.683 121.223 -0.140 0.000 2.083 134 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 134 L C 2.496 179.242 176.870 -0.207 0.000 1.083 134 L CA 1.393 56.063 54.840 -0.283 0.000 0.752 134 L CB -1.000 40.935 42.059 -0.207 0.000 0.899 134 L HN 0.137 nan 8.230 nan 0.000 0.433 135 S N -0.376 115.263 115.700 -0.103 0.000 2.368 135 S HA -0.147 4.323 4.470 -0.001 0.000 0.225 135 S C 2.045 176.565 174.600 -0.133 0.000 1.030 135 S CA 1.274 59.425 58.200 -0.081 0.000 0.999 135 S CB -0.289 62.892 63.200 -0.031 0.000 0.844 135 S HN 0.181 nan 8.310 nan 0.000 0.459 136 V N 1.336 121.154 119.914 -0.159 0.000 2.307 136 V HA -0.112 4.007 4.120 -0.001 0.000 0.245 136 V C 2.340 178.257 176.094 -0.296 0.000 1.045 136 V CA 1.251 63.437 62.300 -0.189 0.000 1.024 136 V CB -0.737 31.020 31.823 -0.110 0.000 0.651 136 V HN 0.322 nan 8.190 nan 0.000 0.449 137 V N -0.153 119.491 119.914 -0.450 0.000 2.255 137 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 137 V C 2.431 178.332 176.094 -0.321 0.000 1.051 137 V CA 2.158 64.147 62.300 -0.518 0.000 1.018 137 V CB -0.385 31.050 31.823 -0.646 0.000 0.641 137 V HN 0.407 nan 8.190 nan 0.000 0.445 138 V N -0.672 119.074 119.914 -0.279 0.000 2.427 138 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 138 V C 2.638 178.581 176.094 -0.252 0.000 1.051 138 V CA 2.166 64.292 62.300 -0.290 0.000 1.048 138 V CB -0.543 31.201 31.823 -0.130 0.000 0.666 138 V HN 0.613 nan 8.190 nan 0.000 0.456 139 S N 0.150 115.749 115.700 -0.168 0.000 2.370 139 S HA -0.193 4.277 4.470 -0.001 0.000 0.226 139 S C 2.067 176.592 174.600 -0.124 0.000 1.033 139 S CA 1.686 59.819 58.200 -0.112 0.000 1.011 139 S CB -0.283 62.866 63.200 -0.086 0.000 0.852 139 S HN 0.622 nan 8.310 nan 0.000 0.457 140 A N 0.428 123.152 122.820 -0.160 0.000 2.066 140 A HA 0.245 4.564 4.320 -0.001 0.000 0.218 140 A C 2.103 179.639 177.584 -0.078 0.000 1.157 140 A CA 0.738 52.708 52.037 -0.112 0.000 0.670 140 A CB -0.417 18.479 19.000 -0.173 0.000 0.804 140 A HN 0.569 nan 8.150 nan 0.000 0.453 141 L N -0.844 120.258 121.223 -0.202 0.000 2.307 141 L HA 0.121 4.460 4.340 -0.001 0.000 0.211 141 L C 1.802 178.402 176.870 -0.450 0.000 1.099 141 L CA 0.125 54.722 54.840 -0.406 0.000 0.816 141 L CB -0.323 41.238 42.059 -0.830 0.000 0.952 141 L HN 0.461 nan 8.230 nan 0.000 0.455 142 G N -0.086 108.503 108.800 -0.352 0.000 2.634 142 G HA2 0.019 3.979 3.960 -0.001 0.000 0.255 142 G HA3 0.019 3.979 3.960 -0.001 0.000 0.255 142 G C -0.292 174.571 174.900 -0.061 0.000 1.205 142 G CA -0.427 44.632 45.100 -0.068 0.000 0.884 142 G HN 0.024 nan 8.290 nan 0.000 0.549 143 K N 0.243 120.615 120.400 -0.046 0.000 2.524 143 K HA -0.014 4.306 4.320 -0.001 0.000 0.279 143 K C -0.166 176.233 176.600 -0.334 0.000 0.993 143 K CA 0.339 56.496 56.287 -0.217 0.000 1.030 143 K CB 0.255 32.575 32.500 -0.300 0.000 0.891 143 K HN 0.292 nan 8.250 nan 0.000 0.488 144 Q N 3.627 123.224 119.800 -0.340 0.000 2.331 144 Q HA 0.083 4.423 4.340 -0.001 0.000 0.257 144 Q C -0.411 175.335 176.000 -0.423 0.000 0.957 144 Q CA 0.047 55.686 55.803 -0.273 0.000 0.923 144 Q CB 0.941 29.600 28.738 -0.132 0.000 1.212 144 Q HN 0.646 nan 8.270 nan 0.000 0.443 145 Y N 0.345 120.456 120.300 -0.315 0.000 2.449 145 Y HA 0.096 4.646 4.550 -0.000 0.000 0.254 145 Y C 0.553 176.132 175.900 -0.534 0.000 1.140 145 Y CA 0.271 58.084 58.100 -0.478 0.000 1.272 145 Y CB 0.700 38.767 38.460 -0.655 0.000 1.114 145 Y HN 0.515 nan 8.280 nan 0.000 0.525 146 H N 0.000 119.138 119.070 0.114 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.796 29.762 0.056 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496