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 1c0g_1_S DATA FIRST_RESID 1 DATA SEQUENCE MGSVVEHPEF LKAGKEPGLQ IWRVEKFDLV PVPTCLYGDF FTGDAYVILK DATA SEQUENCE TVQLRNGNLQ YDLHYWLGNE CSQDESGAAA IFTVQLDDYL NGRAVQHREV DATA SEQUENCE QGFESATFLG YFKSGLKYKK GGVASGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 G N 1.339 110.144 108.800 0.007 0.000 2.590 2 G HA2 0.477 4.437 3.960 -0.000 0.000 0.276 2 G HA3 0.477 4.437 3.960 -0.000 0.000 0.276 2 G C -0.344 174.564 174.900 0.014 0.000 1.337 2 G CA -0.436 44.671 45.100 0.011 0.000 1.030 2 G HN 0.799 nan 8.290 nan 0.000 0.534 3 S N -0.507 115.206 115.700 0.022 0.000 2.139 3 S HA 0.304 4.774 4.470 -0.000 0.000 0.183 3 S C -0.361 174.268 174.600 0.047 0.000 1.473 3 S CA -0.388 57.827 58.200 0.025 0.000 1.263 3 S CB 0.968 64.181 63.200 0.022 0.000 1.170 3 S HN 0.394 nan 8.310 nan 0.000 0.430 4 V N 2.454 122.399 119.914 0.052 0.000 2.385 4 V HA 0.234 4.354 4.120 -0.000 0.000 0.269 4 V C 0.497 176.643 176.094 0.087 0.000 1.043 4 V CA -0.493 61.865 62.300 0.098 0.000 0.906 4 V CB 1.273 33.146 31.823 0.083 0.000 0.995 4 V HN 0.430 nan 8.190 nan 0.000 0.467 5 V N 5.680 125.660 119.914 0.110 0.000 2.599 5 V HA 0.046 4.166 4.120 -0.000 0.000 0.300 5 V C 1.087 177.147 176.094 -0.057 0.000 1.034 5 V CA 0.443 62.682 62.300 -0.101 0.000 1.115 5 V CB 0.688 32.223 31.823 -0.479 0.000 0.934 5 V HN 0.991 nan 8.190 nan 0.000 0.485 6 E N 1.599 121.731 120.200 -0.112 0.000 2.526 6 E HA 0.093 4.443 4.350 -0.000 0.000 0.208 6 E C 0.464 177.002 176.600 -0.103 0.000 0.997 6 E CA -0.313 56.053 56.400 -0.057 0.000 0.961 6 E CB 0.277 29.956 29.700 -0.034 0.000 1.030 6 E HN 0.731 nan 8.360 nan 0.000 0.483 7 H N 2.087 120.969 119.070 -0.314 0.000 3.125 7 H HA -0.025 4.531 4.556 -0.000 0.000 0.310 7 H C -1.716 173.507 175.328 -0.175 0.000 0.980 7 H CA -1.001 54.868 56.048 -0.298 0.000 1.422 7 H CB 1.063 30.491 29.762 -0.557 0.000 1.432 7 H HN -0.053 nan 8.280 nan 0.000 0.577 8 P HA -0.148 nan 4.420 nan 0.000 0.218 8 P C 1.140 178.559 177.300 0.197 0.000 1.146 8 P CA 1.077 64.212 63.100 0.057 0.000 0.813 8 P CB 0.428 32.127 31.700 -0.002 0.000 0.778 9 E N -1.686 118.760 120.200 0.411 0.000 2.216 9 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 9 E C 1.776 178.453 176.600 0.129 0.000 0.988 9 E CA 0.778 57.337 56.400 0.264 0.000 0.834 9 E CB -0.637 29.125 29.700 0.103 0.000 0.772 9 E HN 0.292 nan 8.360 nan 0.000 0.479 10 F N 0.953 120.717 119.950 -0.309 0.000 2.216 10 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 10 F C 2.280 177.857 175.800 -0.372 0.000 1.085 10 F CA 0.553 58.198 58.000 -0.592 0.000 1.326 10 F CB -0.780 37.600 39.000 -1.034 0.000 1.027 10 F HN -0.026 nan 8.300 nan 0.000 0.497 11 L N -0.403 120.849 121.223 0.047 0.000 2.191 11 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 11 L C 2.142 179.108 176.870 0.159 0.000 1.103 11 L CA 1.318 56.248 54.840 0.150 0.000 0.769 11 L CB -0.499 41.642 42.059 0.137 0.000 0.908 11 L HN 0.081 nan 8.230 nan 0.000 0.438 12 K N 0.054 120.552 120.400 0.164 0.000 2.314 12 K HA 0.183 4.503 4.320 -0.000 0.000 0.198 12 K C 0.913 177.639 176.600 0.210 0.000 1.045 12 K CA 0.214 56.613 56.287 0.187 0.000 0.988 12 K CB 0.157 32.792 32.500 0.224 0.000 0.783 12 K HN 0.170 nan 8.250 nan 0.000 0.484 13 A N 1.173 124.117 122.820 0.206 0.000 2.520 13 A HA 0.363 4.683 4.320 -0.000 0.000 0.245 13 A C 1.106 178.774 177.584 0.140 0.000 1.072 13 A CA 0.741 52.909 52.037 0.219 0.000 0.761 13 A CB -0.474 18.545 19.000 0.032 0.000 1.004 13 A HN 0.513 nan 8.150 nan 0.000 0.499 14 G N 2.040 110.947 108.800 0.178 0.000 2.203 14 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.263 14 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.263 14 G C 0.800 175.866 174.900 0.276 0.000 1.012 14 G CA 0.710 45.964 45.100 0.256 0.000 0.749 14 G HN 0.773 nan 8.290 nan 0.000 0.512 15 K N 0.092 120.606 120.400 0.190 0.000 2.228 15 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 15 K C 1.045 177.722 176.600 0.128 0.000 1.051 15 K CA 1.567 57.948 56.287 0.157 0.000 0.960 15 K CB 0.225 32.800 32.500 0.125 0.000 0.743 15 K HN 0.874 nan 8.250 nan 0.000 0.458 16 E N 0.289 120.558 120.200 0.116 0.000 2.413 16 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 16 E C -2.973 173.663 176.600 0.060 0.000 0.958 16 E CA -2.603 53.840 56.400 0.073 0.000 0.779 16 E CB 1.053 30.780 29.700 0.045 0.000 1.278 16 E HN -0.254 nan 8.360 nan 0.000 0.456 17 P HA 0.233 nan 4.420 nan 0.000 0.264 17 P C -0.070 177.222 177.300 -0.013 0.000 1.183 17 P CA 0.605 63.705 63.100 -0.001 0.000 0.763 17 P CB 0.596 32.284 31.700 -0.019 0.000 0.807 18 G N 1.150 109.928 108.800 -0.036 0.000 2.350 18 G HA2 0.317 4.277 3.960 -0.000 0.000 0.276 18 G HA3 0.317 4.277 3.960 -0.000 0.000 0.276 18 G C -2.437 172.402 174.900 -0.103 0.000 1.313 18 G CA -0.675 44.388 45.100 -0.062 0.000 0.903 18 G HN 0.627 nan 8.290 nan 0.000 0.490 19 L N 0.116 121.282 121.223 -0.094 0.000 2.365 19 L HA 0.827 5.167 4.340 -0.000 0.000 0.273 19 L C -0.355 176.482 176.870 -0.055 0.000 1.000 19 L CA -0.398 54.353 54.840 -0.148 0.000 0.819 19 L CB 1.984 43.909 42.059 -0.222 0.000 1.284 19 L HN 0.691 nan 8.230 nan 0.000 0.418 20 Q N 4.982 124.673 119.800 -0.181 0.000 2.356 20 Q HA 0.694 5.034 4.340 -0.000 0.000 0.270 20 Q C -1.470 174.141 176.000 -0.648 0.000 1.058 20 Q CA -0.479 55.093 55.803 -0.386 0.000 0.802 20 Q CB 2.901 31.338 28.738 -0.502 0.000 1.303 20 Q HN 0.576 nan 8.270 nan 0.000 0.444 21 I N 1.435 121.515 120.570 -0.818 0.000 2.533 21 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 21 I C -0.936 174.907 176.117 -0.457 0.000 1.056 21 I CA -0.743 60.215 61.300 -0.570 0.000 1.057 21 I CB 1.589 39.156 38.000 -0.722 0.000 1.240 21 I HN 0.399 nan 8.210 nan 0.000 0.423 22 W N 4.244 125.642 121.300 0.163 0.000 2.864 22 W HA 0.575 5.235 4.660 -0.000 0.000 0.343 22 W C -0.338 176.291 176.519 0.182 0.000 1.109 22 W CA -0.775 56.651 57.345 0.136 0.000 1.192 22 W CB 2.329 31.812 29.460 0.040 0.000 1.426 22 W HN 0.353 nan 8.180 nan 0.000 0.529 23 R N 0.913 121.578 120.500 0.275 0.000 2.637 23 R HA 0.548 4.888 4.340 -0.000 0.000 0.291 23 R C -1.012 175.304 176.300 0.027 0.000 0.963 23 R CA -0.527 55.538 56.100 -0.059 0.000 0.901 23 R CB 1.881 32.028 30.300 -0.255 0.000 1.160 23 R HN 0.259 nan 8.270 nan 0.000 0.457 24 V N 3.985 123.906 119.914 0.012 0.000 2.521 24 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 24 V C -0.204 175.890 176.094 -0.001 0.000 1.034 24 V CA 0.451 62.807 62.300 0.094 0.000 1.045 24 V CB 1.014 32.916 31.823 0.132 0.000 0.974 24 V HN 0.802 nan 8.190 nan 0.000 0.480 25 E N 4.767 124.982 120.200 0.025 0.000 2.316 25 E HA 0.344 4.694 4.350 -0.000 0.000 0.254 25 E C -0.744 175.844 176.600 -0.021 0.000 0.902 25 E CA -0.832 55.555 56.400 -0.021 0.000 0.801 25 E CB 1.319 31.023 29.700 0.007 0.000 1.270 25 E HN 0.579 nan 8.360 nan 0.000 0.414 26 K N 2.509 122.830 120.400 -0.132 0.000 3.689 26 K HA -0.240 4.080 4.320 -0.000 0.000 0.276 26 K C -0.588 176.007 176.600 -0.008 0.000 0.932 26 K CA 0.692 56.870 56.287 -0.180 0.000 0.758 26 K CB -1.570 30.901 32.500 -0.048 0.000 1.500 26 K HN 0.806 nan 8.250 nan 0.000 0.448 27 F N -2.956 117.008 119.950 0.023 0.000 2.953 27 F HA -0.303 4.224 4.527 -0.000 0.000 0.292 27 F C 0.613 176.559 175.800 0.244 0.000 0.747 27 F CA 1.109 59.145 58.000 0.061 0.000 1.222 27 F CB -0.824 38.170 39.000 -0.009 0.000 1.457 27 F HN 0.475 nan 8.300 nan 0.000 0.383 28 D N 0.273 120.897 120.400 0.374 0.000 2.490 28 D HA 0.603 5.243 4.640 -0.000 0.000 0.232 28 D C -1.167 175.194 176.300 0.102 0.000 1.053 28 D CA -0.596 53.580 54.000 0.293 0.000 0.914 28 D CB 1.714 42.630 40.800 0.194 0.000 1.431 28 D HN -0.025 nan 8.370 nan 0.000 0.483 29 L N 2.689 123.753 121.223 -0.264 0.000 2.276 29 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 29 L C -1.357 175.477 176.870 -0.059 0.000 1.024 29 L CA -0.443 54.127 54.840 -0.450 0.000 0.826 29 L CB 1.049 42.362 42.059 -1.243 0.000 1.211 29 L HN 0.189 nan 8.230 nan 0.000 0.422 30 V N 7.290 127.286 119.914 0.138 0.000 2.417 30 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 30 V C -2.062 174.249 176.094 0.362 0.000 1.024 30 V CA -1.695 60.745 62.300 0.233 0.000 0.861 30 V CB 1.580 33.490 31.823 0.144 0.000 0.985 30 V HN 0.654 nan 8.190 nan 0.000 0.436 31 P HA 0.084 nan 4.420 nan 0.000 0.265 31 P C -0.407 176.975 177.300 0.136 0.000 1.193 31 P CA 0.180 63.399 63.100 0.198 0.000 0.765 31 P CB 0.773 32.566 31.700 0.157 0.000 0.823 32 V N 6.099 126.079 119.914 0.109 0.000 2.546 32 V HA 0.180 4.300 4.120 -0.000 0.000 0.284 32 V C -1.841 174.358 176.094 0.174 0.000 1.050 32 V CA -1.698 60.706 62.300 0.173 0.000 0.981 32 V CB 0.410 32.353 31.823 0.199 0.000 0.990 32 V HN 0.532 nan 8.190 nan 0.000 0.474 33 P HA 0.041 nan 4.420 nan 0.000 0.261 33 P C 1.109 178.369 177.300 -0.067 0.000 1.183 33 P CA 0.195 63.303 63.100 0.014 0.000 0.761 33 P CB 0.361 32.068 31.700 0.011 0.000 0.785 34 T N -0.963 113.422 114.554 -0.281 0.000 2.929 34 T HA -0.205 4.145 4.350 -0.000 0.000 0.271 34 T C 1.504 175.927 174.700 -0.461 0.000 1.085 34 T CA 1.334 62.982 62.100 -0.752 0.000 1.125 34 T CB -1.362 67.054 68.868 -0.753 0.000 0.874 34 T HN 0.587 nan 8.240 nan 0.000 0.494 35 C N 0.079 119.243 119.300 -0.225 0.000 2.472 35 C HA 0.382 4.842 4.460 -0.000 0.000 0.278 35 C C 1.862 176.793 174.990 -0.099 0.000 1.447 35 C CA -0.523 58.406 59.018 -0.147 0.000 1.773 35 C CB -1.631 26.049 27.740 -0.100 0.000 1.793 35 C HN 0.346 nan 8.230 nan 0.000 0.544 36 L N -0.969 120.216 121.223 -0.062 0.000 2.693 36 L HA 0.379 4.719 4.340 -0.000 0.000 0.235 36 L C 0.287 177.137 176.870 -0.034 0.000 1.127 36 L CA -0.533 54.275 54.840 -0.053 0.000 0.914 36 L CB -1.504 40.532 42.059 -0.038 0.000 1.193 36 L HN 0.284 nan 8.230 nan 0.000 0.502 37 Y N 0.988 121.176 120.300 -0.187 0.000 2.721 37 Y HA 0.353 4.903 4.550 0.000 0.000 0.329 37 Y C 1.742 177.503 175.900 -0.230 0.000 1.211 37 Y CA 0.743 58.724 58.100 -0.197 0.000 1.512 37 Y CB -0.051 38.363 38.460 -0.076 0.000 1.249 37 Y HN 0.353 nan 8.280 nan 0.000 0.549 38 G N 2.403 110.954 108.800 -0.415 0.000 2.232 38 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 38 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 38 G C -0.322 174.157 174.900 -0.701 0.000 0.996 38 G CA -0.139 44.597 45.100 -0.607 0.000 0.626 38 G HN 0.524 nan 8.290 nan 0.000 0.509 39 D N 0.785 120.774 120.400 -0.685 0.000 2.359 39 D HA 0.603 5.242 4.640 -0.000 0.000 0.230 39 D C -0.449 175.370 176.300 -0.801 0.000 1.118 39 D CA -0.014 53.650 54.000 -0.560 0.000 0.844 39 D CB 0.442 41.001 40.800 -0.402 0.000 1.059 39 D HN 0.147 nan 8.370 nan 0.000 0.493 40 F N 1.633 121.264 119.950 -0.531 0.000 2.427 40 F HA 0.371 4.898 4.527 0.000 0.000 0.346 40 F C 0.551 176.250 175.800 -0.168 0.000 1.120 40 F CA -0.994 56.615 58.000 -0.652 0.000 1.033 40 F CB 0.926 39.152 39.000 -1.290 0.000 1.126 40 F HN 0.178 nan 8.300 nan 0.000 0.462 41 F N 1.726 121.887 119.950 0.351 0.000 2.543 41 F HA 0.055 4.582 4.527 -0.001 0.000 0.375 41 F C 1.827 177.930 175.800 0.505 0.000 1.075 41 F CA -0.083 58.145 58.000 0.380 0.000 1.225 41 F CB 1.055 40.266 39.000 0.352 0.000 1.099 41 F HN 0.607 nan 8.300 nan 0.000 0.561 42 T N -0.952 113.940 114.554 0.563 0.000 3.072 42 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 42 T C 1.758 176.630 174.700 0.287 0.000 1.127 42 T CA 0.718 63.061 62.100 0.406 0.000 1.107 42 T CB -0.201 68.786 68.868 0.197 0.000 0.910 42 T HN 0.716 nan 8.240 nan 0.000 0.513 43 G N 0.343 109.324 108.800 0.302 0.000 3.141 43 G HA2 0.291 4.250 3.960 -0.000 0.000 0.218 43 G HA3 0.291 4.250 3.960 -0.000 0.000 0.218 43 G C -0.354 174.643 174.900 0.162 0.000 1.170 43 G CA -0.323 44.874 45.100 0.161 0.000 0.769 43 G HN 0.391 nan 8.290 nan 0.000 0.546 44 D N -0.776 119.816 120.400 0.319 0.000 2.533 44 D HA 0.720 5.360 4.640 -0.000 0.000 0.247 44 D C -0.413 176.125 176.300 0.398 0.000 1.056 44 D CA -0.274 53.891 54.000 0.275 0.000 1.054 44 D CB 1.986 42.941 40.800 0.257 0.000 1.400 44 D HN 0.088 nan 8.370 nan 0.000 0.533 45 A N 0.237 123.208 122.820 0.251 0.000 2.401 45 A HA 0.748 5.067 4.320 -0.000 0.000 0.310 45 A C -1.682 176.109 177.584 0.345 0.000 1.075 45 A CA -0.465 51.805 52.037 0.389 0.000 0.746 45 A CB 0.973 20.105 19.000 0.221 0.000 1.277 45 A HN 0.454 nan 8.150 nan 0.000 0.425 46 Y N -0.468 120.141 120.300 0.514 0.000 2.609 46 Y HA 0.612 5.162 4.550 -0.001 0.000 0.342 46 Y C -0.251 175.955 175.900 0.509 0.000 1.058 46 Y CA -0.898 57.511 58.100 0.514 0.000 1.055 46 Y CB 2.401 41.236 38.460 0.625 0.000 1.292 46 Y HN 0.458 nan 8.280 nan 0.000 0.476 47 V N 3.313 123.630 119.914 0.672 0.000 2.588 47 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 47 V C -1.037 175.466 176.094 0.682 0.000 1.042 47 V CA -0.689 61.984 62.300 0.621 0.000 0.877 47 V CB 1.776 33.885 31.823 0.477 0.000 0.996 47 V HN 0.470 nan 8.190 nan 0.000 0.425 48 I N 5.331 126.280 120.570 0.632 0.000 2.466 48 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 48 I C -0.807 175.618 176.117 0.514 0.000 1.026 48 I CA -0.398 61.219 61.300 0.528 0.000 1.078 48 I CB 1.829 40.223 38.000 0.657 0.000 1.249 48 I HN 0.456 nan 8.210 nan 0.000 0.429 49 L N 6.769 128.207 121.223 0.358 0.000 2.305 49 L HA 0.652 4.991 4.340 -0.000 0.000 0.284 49 L C -0.628 176.319 176.870 0.129 0.000 1.013 49 L CA -0.568 54.466 54.840 0.323 0.000 0.819 49 L CB 1.037 43.310 42.059 0.357 0.000 1.227 49 L HN 0.484 nan 8.230 nan 0.000 0.417 50 K N 2.955 123.430 120.400 0.125 0.000 2.293 50 K HA 0.576 4.896 4.320 -0.000 0.000 0.267 50 K C -1.077 175.557 176.600 0.058 0.000 1.010 50 K CA -0.120 56.089 56.287 -0.132 0.000 0.875 50 K CB 1.161 33.347 32.500 -0.523 0.000 1.106 50 K HN 0.673 nan 8.250 nan 0.000 0.450 51 T N 3.813 118.392 114.554 0.042 0.000 2.758 51 T HA 0.411 4.761 4.350 -0.000 0.000 0.285 51 T C -0.920 173.763 174.700 -0.028 0.000 0.981 51 T CA -0.610 61.540 62.100 0.084 0.000 0.965 51 T CB 0.984 69.962 68.868 0.183 0.000 0.927 51 T HN 0.283 nan 8.240 nan 0.000 0.448 52 V N 3.802 123.678 119.914 -0.064 0.000 2.459 52 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 52 V C 0.140 176.186 176.094 -0.080 0.000 1.029 52 V CA -0.958 61.306 62.300 -0.060 0.000 0.874 52 V CB 1.845 33.649 31.823 -0.032 0.000 0.985 52 V HN 0.770 nan 8.190 nan 0.000 0.438 53 Q N 3.833 123.600 119.800 -0.056 0.000 2.289 53 Q HA 0.317 4.657 4.340 -0.000 0.000 0.273 53 Q C -1.013 174.958 176.000 -0.049 0.000 1.029 53 Q CA 0.550 56.321 55.803 -0.052 0.000 0.896 53 Q CB 0.517 29.235 28.738 -0.033 0.000 1.182 53 Q HN 0.632 nan 8.270 nan 0.000 0.385 54 L N 4.525 125.714 121.223 -0.057 0.000 2.325 54 L HA 0.414 4.754 4.340 -0.000 0.000 0.279 54 L C 1.530 178.384 176.870 -0.028 0.000 1.054 54 L CA -0.623 54.192 54.840 -0.042 0.000 0.804 54 L CB 1.151 43.179 42.059 -0.051 0.000 1.200 54 L HN 0.820 nan 8.230 nan 0.000 0.436 55 R N 2.340 122.829 120.500 -0.019 0.000 2.174 55 R HA -0.264 4.076 4.340 -0.000 0.000 0.253 55 R C 1.552 177.845 176.300 -0.012 0.000 1.165 55 R CA 2.451 58.543 56.100 -0.013 0.000 0.984 55 R CB -0.337 29.958 30.300 -0.008 0.000 0.873 55 R HN 0.880 nan 8.270 nan 0.000 0.456 56 N N -0.448 118.243 118.700 -0.015 0.000 2.520 56 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 56 N C 1.303 176.806 175.510 -0.012 0.000 1.068 56 N CA 1.564 54.606 53.050 -0.012 0.000 0.911 56 N CB 0.066 38.546 38.487 -0.013 0.000 0.961 56 N HN 0.541 nan 8.380 nan 0.000 0.446 57 G N -0.873 107.918 108.800 -0.016 0.000 2.317 57 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.227 57 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.227 57 G C 0.104 174.994 174.900 -0.017 0.000 1.042 57 G CA 0.153 45.246 45.100 -0.011 0.000 0.623 57 G HN 0.610 nan 8.290 nan 0.000 0.509 58 N N 0.308 118.992 118.700 -0.027 0.000 2.408 58 N HA 0.664 5.404 4.740 -0.000 0.000 0.260 58 N C 0.036 175.487 175.510 -0.099 0.000 1.242 58 N CA -0.078 52.947 53.050 -0.042 0.000 0.959 58 N CB 0.578 39.044 38.487 -0.035 0.000 1.201 58 N HN 0.364 nan 8.380 nan 0.000 0.511 59 L N 0.940 122.052 121.223 -0.185 0.000 2.334 59 L HA 0.403 4.743 4.340 -0.000 0.000 0.276 59 L C 0.441 176.930 176.870 -0.635 0.000 1.014 59 L CA -0.698 53.929 54.840 -0.354 0.000 0.815 59 L CB 1.813 43.660 42.059 -0.352 0.000 1.268 59 L HN 0.443 nan 8.230 nan 0.000 0.428 60 Q N 2.062 121.583 119.800 -0.465 0.000 2.235 60 Q HA 0.396 4.736 4.340 -0.000 0.000 0.250 60 Q C -1.874 173.892 176.000 -0.390 0.000 0.909 60 Q CA -0.412 55.183 55.803 -0.347 0.000 0.910 60 Q CB 1.105 29.772 28.738 -0.118 0.000 1.223 60 Q HN 0.548 nan 8.270 nan 0.000 0.432 61 Y N 1.917 122.266 120.300 0.083 0.000 2.391 61 Y HA 0.342 4.892 4.550 -0.000 0.000 0.341 61 Y C -1.085 174.904 175.900 0.148 0.000 0.965 61 Y CA -1.020 57.143 58.100 0.105 0.000 1.067 61 Y CB 2.189 40.703 38.460 0.092 0.000 1.199 61 Y HN 0.645 nan 8.280 nan 0.000 0.450 62 D N 3.430 124.056 120.400 0.377 0.000 2.492 62 D HA 0.478 5.118 4.640 -0.000 0.000 0.248 62 D C -1.214 175.337 176.300 0.418 0.000 1.101 62 D CA -0.302 53.940 54.000 0.403 0.000 0.840 62 D CB 1.637 42.766 40.800 0.548 0.000 1.209 62 D HN 0.333 nan 8.370 nan 0.000 0.524 63 L N 3.406 124.803 121.223 0.291 0.000 2.296 63 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 63 L C -0.401 176.642 176.870 0.288 0.000 1.023 63 L CA -0.653 54.384 54.840 0.328 0.000 0.812 63 L CB 0.958 43.150 42.059 0.221 0.000 1.223 63 L HN 0.398 nan 8.230 nan 0.000 0.421 64 H N 3.665 123.016 119.070 0.468 0.000 2.547 64 H HA 0.290 4.846 4.556 -0.000 0.000 0.342 64 H C -1.348 174.202 175.328 0.369 0.000 1.048 64 H CA -0.592 55.670 56.048 0.356 0.000 1.204 64 H CB 1.767 31.713 29.762 0.307 0.000 1.493 64 H HN 0.496 nan 8.280 nan 0.000 0.511 65 Y N 0.309 120.764 120.300 0.259 0.000 2.331 65 Y HA 0.308 4.858 4.550 -0.000 0.000 0.338 65 Y C -0.760 175.250 175.900 0.182 0.000 0.976 65 Y CA -1.371 56.880 58.100 0.252 0.000 1.137 65 Y CB 0.920 39.492 38.460 0.186 0.000 1.172 65 Y HN 0.532 nan 8.280 nan 0.000 0.478 66 W N 6.981 128.337 121.300 0.093 0.000 2.433 66 W HA 0.696 5.356 4.660 0.000 0.000 0.315 66 W C -1.909 174.641 176.519 0.052 0.000 1.087 66 W CA -1.228 56.048 57.345 -0.115 0.000 1.205 66 W CB 1.193 30.488 29.460 -0.275 0.000 1.288 66 W HN 0.585 nan 8.180 nan 0.000 0.504 67 L N 7.616 128.432 121.223 -0.678 0.000 2.318 67 L HA 0.500 4.840 4.340 -0.000 0.000 0.277 67 L C 0.892 177.180 176.870 -0.971 0.000 1.008 67 L CA -1.082 53.444 54.840 -0.522 0.000 0.846 67 L CB 0.958 42.847 42.059 -0.284 0.000 1.220 67 L HN 0.646 nan 8.230 nan 0.000 0.423 68 G N 0.888 109.269 108.800 -0.698 0.000 2.491 68 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.242 68 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.242 68 G C 0.731 175.470 174.900 -0.269 0.000 1.266 68 G CA -0.188 44.609 45.100 -0.505 0.000 0.844 68 G HN 0.778 nan 8.290 nan 0.000 0.571 69 N N 0.666 119.228 118.700 -0.230 0.000 2.205 69 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 69 N C 1.624 177.100 175.510 -0.056 0.000 1.015 69 N CA 1.721 54.693 53.050 -0.130 0.000 0.862 69 N CB 0.103 38.536 38.487 -0.090 0.000 0.986 69 N HN 0.599 nan 8.380 nan 0.000 0.429 70 E N -0.537 119.656 120.200 -0.012 0.000 2.499 70 E HA 0.154 4.504 4.350 -0.000 0.000 0.199 70 E C -0.093 176.519 176.600 0.020 0.000 1.016 70 E CA -0.299 56.109 56.400 0.014 0.000 0.933 70 E CB -0.131 29.592 29.700 0.038 0.000 1.050 70 E HN 0.467 nan 8.360 nan 0.000 0.462 71 C N 0.595 119.902 119.300 0.012 0.000 2.676 71 C HA 0.534 4.994 4.460 -0.000 0.000 0.416 71 C C 1.131 176.121 174.990 0.000 0.000 1.299 71 C CA -1.204 57.825 59.018 0.019 0.000 2.048 71 C CB 0.258 28.018 27.740 0.034 0.000 2.713 71 C HN 0.351 nan 8.230 nan 0.000 0.624 72 S N 1.775 117.466 115.700 -0.015 0.000 2.645 72 S HA 0.181 4.651 4.470 -0.000 0.000 0.266 72 S C 0.827 175.424 174.600 -0.006 0.000 1.258 72 S CA -0.086 58.115 58.200 0.001 0.000 0.990 72 S CB 0.858 64.054 63.200 -0.007 0.000 0.967 72 S HN 0.982 nan 8.310 nan 0.000 0.556 73 Q N 0.797 120.648 119.800 0.085 0.000 2.124 73 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 73 Q C 1.495 177.486 176.000 -0.014 0.000 0.977 73 Q CA 1.933 57.800 55.803 0.105 0.000 0.850 73 Q CB -0.371 28.510 28.738 0.238 0.000 0.901 73 Q HN 0.909 nan 8.270 nan 0.000 0.429 74 D N -0.131 120.081 120.400 -0.313 0.000 2.178 74 D HA -0.223 4.416 4.640 -0.000 0.000 0.201 74 D C 1.199 177.287 176.300 -0.354 0.000 0.980 74 D CA 1.305 54.955 54.000 -0.584 0.000 0.842 74 D CB -0.243 39.702 40.800 -1.425 0.000 0.948 74 D HN 0.486 nan 8.370 nan 0.000 0.472 75 E N 0.689 120.727 120.200 -0.269 0.000 2.046 75 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 75 E C 2.475 179.053 176.600 -0.037 0.000 0.982 75 E CA 1.398 57.711 56.400 -0.145 0.000 0.800 75 E CB 0.042 29.680 29.700 -0.102 0.000 0.756 75 E HN 0.399 nan 8.360 nan 0.000 0.449 76 S N 0.585 116.275 115.700 -0.017 0.000 2.368 76 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 76 S C 2.243 176.847 174.600 0.006 0.000 1.029 76 S CA 0.871 59.091 58.200 0.035 0.000 0.988 76 S CB -0.832 62.386 63.200 0.030 0.000 0.838 76 S HN 0.321 nan 8.310 nan 0.000 0.462 77 G N 1.970 110.753 108.800 -0.027 0.000 2.459 77 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 77 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 77 G C 1.703 176.528 174.900 -0.125 0.000 1.183 77 G CA 1.087 46.156 45.100 -0.051 0.000 0.776 77 G HN 0.765 nan 8.290 nan 0.000 0.552 78 A N 1.158 123.889 122.820 -0.149 0.000 1.902 78 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 78 A C 2.847 180.274 177.584 -0.263 0.000 1.181 78 A CA 2.409 54.252 52.037 -0.323 0.000 0.623 78 A CB -0.889 17.949 19.000 -0.271 0.000 0.818 78 A HN 0.889 nan 8.150 nan 0.000 0.443 79 A N -0.095 122.721 122.820 -0.006 0.000 1.908 79 A HA 0.096 4.415 4.320 -0.000 0.000 0.218 79 A C 2.518 180.043 177.584 -0.097 0.000 1.181 79 A CA 2.316 54.436 52.037 0.140 0.000 0.627 79 A CB -1.063 18.088 19.000 0.251 0.000 0.818 79 A HN 1.099 nan 8.150 nan 0.000 0.445 80 A N -0.143 122.493 122.820 -0.307 0.000 1.877 80 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 80 A C 2.140 179.496 177.584 -0.379 0.000 1.186 80 A CA 1.612 53.252 52.037 -0.661 0.000 0.620 80 A CB -0.604 18.133 19.000 -0.438 0.000 0.822 80 A HN 0.509 nan 8.150 nan 0.000 0.443 81 I N -1.785 118.625 120.570 -0.267 0.000 2.202 81 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 81 I C 2.276 178.331 176.117 -0.103 0.000 1.091 81 I CA 1.248 62.422 61.300 -0.209 0.000 1.368 81 I CB -0.453 37.393 38.000 -0.257 0.000 1.058 81 I HN 0.341 nan 8.210 nan 0.000 0.410 82 F N 0.843 120.755 119.950 -0.063 0.000 2.202 82 F HA -0.265 4.263 4.527 0.000 0.000 0.301 82 F C 2.680 178.430 175.800 -0.083 0.000 1.082 82 F CA 1.284 59.266 58.000 -0.030 0.000 1.313 82 F CB -0.647 38.325 39.000 -0.046 0.000 1.024 82 F HN 0.057 nan 8.300 nan 0.000 0.495 83 T N -0.211 114.373 114.554 0.049 0.000 2.708 83 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 83 T C 2.117 176.797 174.700 -0.034 0.000 1.037 83 T CA 1.393 63.482 62.100 -0.019 0.000 1.146 83 T CB -0.545 68.258 68.868 -0.108 0.000 0.865 83 T HN 0.023 nan 8.240 nan 0.000 0.435 84 V N 1.567 121.450 119.914 -0.052 0.000 2.295 84 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 84 V C 2.622 178.734 176.094 0.031 0.000 1.049 84 V CA 1.718 64.005 62.300 -0.022 0.000 1.024 84 V CB -0.709 31.091 31.823 -0.038 0.000 0.648 84 V HN 0.520 nan 8.190 nan 0.000 0.447 85 Q N -0.565 119.291 119.800 0.094 0.000 2.084 85 Q HA -0.160 4.179 4.340 -0.000 0.000 0.202 85 Q C 2.328 178.429 176.000 0.169 0.000 0.978 85 Q CA 1.542 57.477 55.803 0.221 0.000 0.844 85 Q CB -0.248 28.720 28.738 0.383 0.000 0.898 85 Q HN 0.534 nan 8.270 nan 0.000 0.426 86 L N 0.660 121.798 121.223 -0.142 0.000 2.046 86 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 86 L C 2.273 179.018 176.870 -0.209 0.000 1.077 86 L CA 1.063 55.563 54.840 -0.566 0.000 0.747 86 L CB -0.361 41.284 42.059 -0.689 0.000 0.896 86 L HN 0.256 nan 8.230 nan 0.000 0.432 87 D N 0.137 120.480 120.400 -0.095 0.000 2.104 87 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 87 D C 1.712 178.016 176.300 0.006 0.000 0.994 87 D CA 1.437 55.414 54.000 -0.037 0.000 0.830 87 D CB -0.010 40.785 40.800 -0.007 0.000 0.959 87 D HN 0.210 nan 8.370 nan 0.000 0.452 88 D N -0.886 119.539 120.400 0.043 0.000 2.123 88 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 88 D C 1.883 178.237 176.300 0.089 0.000 0.992 88 D CA 0.734 54.774 54.000 0.067 0.000 0.833 88 D CB -0.660 40.194 40.800 0.090 0.000 0.954 88 D HN 0.394 nan 8.370 nan 0.000 0.455 89 Y N 0.948 121.253 120.300 0.008 0.000 2.224 89 Y HA -0.073 4.477 4.550 -0.000 0.000 0.289 89 Y C 1.695 177.577 175.900 -0.029 0.000 1.146 89 Y CA 1.120 59.238 58.100 0.031 0.000 1.182 89 Y CB -0.105 38.409 38.460 0.091 0.000 0.983 89 Y HN -0.087 nan 8.280 nan 0.000 0.524 90 L N 1.356 122.588 121.223 0.016 0.000 2.682 90 L HA 0.040 4.380 4.340 -0.000 0.000 0.240 90 L C -0.098 176.764 176.870 -0.013 0.000 1.178 90 L CA 0.507 55.306 54.840 -0.069 0.000 0.970 90 L CB -1.118 40.802 42.059 -0.232 0.000 1.179 90 L HN 0.389 nan 8.230 nan 0.000 0.435 91 N N -0.126 118.558 118.700 -0.027 0.000 2.747 91 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 91 N C 1.059 176.585 175.510 0.027 0.000 1.107 91 N CA 0.488 53.537 53.050 -0.002 0.000 0.707 91 N CB -1.246 37.245 38.487 0.006 0.000 1.054 91 N HN 0.587 nan 8.380 nan 0.000 0.555 92 G N -0.763 108.054 108.800 0.029 0.000 2.212 92 G HA2 -0.432 3.527 3.960 -0.000 0.000 0.266 92 G HA3 -0.432 3.527 3.960 -0.000 0.000 0.266 92 G C 0.909 175.845 174.900 0.060 0.000 0.978 92 G CA 0.716 45.837 45.100 0.036 0.000 0.632 92 G HN 0.534 nan 8.290 nan 0.000 0.537 93 R N 0.675 121.234 120.500 0.099 0.000 2.235 93 R HA 0.413 4.753 4.340 -0.000 0.000 0.213 93 R C 1.752 178.172 176.300 0.201 0.000 1.059 93 R CA 0.693 56.888 56.100 0.158 0.000 0.997 93 R CB -0.010 30.429 30.300 0.232 0.000 0.884 93 R HN 0.628 nan 8.270 nan 0.000 0.462 94 A N 1.016 123.941 122.820 0.175 0.000 2.371 94 A HA 0.307 4.627 4.320 -0.000 0.000 0.257 94 A C 0.006 177.641 177.584 0.085 0.000 1.089 94 A CA -0.359 51.784 52.037 0.178 0.000 0.794 94 A CB 0.723 19.791 19.000 0.113 0.000 1.029 94 A HN -0.001 nan 8.150 nan 0.000 0.488 95 V N 3.706 123.662 119.914 0.070 0.000 2.383 95 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 95 V C 0.281 176.225 176.094 -0.249 0.000 1.036 95 V CA -0.213 62.039 62.300 -0.080 0.000 0.889 95 V CB 0.746 32.537 31.823 -0.054 0.000 0.985 95 V HN 0.984 nan 8.190 nan 0.000 0.459 96 Q N 4.398 124.039 119.800 -0.265 0.000 2.259 96 Q HA 0.510 4.850 4.340 -0.000 0.000 0.246 96 Q C -0.881 174.870 176.000 -0.415 0.000 0.920 96 Q CA -0.412 55.288 55.803 -0.171 0.000 0.895 96 Q CB 1.326 30.084 28.738 0.033 0.000 1.220 96 Q HN 0.717 nan 8.270 nan 0.000 0.439 97 H N 1.084 120.129 119.070 -0.041 0.000 2.856 97 H HA 0.289 4.845 4.556 -0.000 0.000 0.355 97 H C -1.072 174.024 175.328 -0.386 0.000 1.079 97 H CA -0.698 55.251 56.048 -0.164 0.000 1.240 97 H CB 1.810 31.402 29.762 -0.282 0.000 1.701 97 H HN 0.482 nan 8.280 nan 0.000 0.527 98 R N 2.278 122.536 120.500 -0.403 0.000 2.221 98 R HA 0.141 4.481 4.340 -0.000 0.000 0.327 98 R C -0.772 175.241 176.300 -0.478 0.000 1.033 98 R CA -0.387 55.176 56.100 -0.894 0.000 0.887 98 R CB 0.595 30.582 30.300 -0.522 0.000 1.057 98 R HN 0.527 nan 8.270 nan 0.000 0.455 99 E N 4.392 124.290 120.200 -0.502 0.000 2.155 99 E HA 0.198 4.547 4.350 -0.000 0.000 0.264 99 E C -0.881 175.431 176.600 -0.480 0.000 0.886 99 E CA -0.663 55.500 56.400 -0.395 0.000 0.752 99 E CB 2.087 31.465 29.700 -0.535 0.000 1.133 99 E HN 0.302 nan 8.360 nan 0.000 0.414 100 V N 2.916 122.632 119.914 -0.330 0.000 2.481 100 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 100 V C 0.684 176.582 176.094 -0.326 0.000 1.042 100 V CA -0.724 61.356 62.300 -0.366 0.000 0.928 100 V CB 1.541 33.264 31.823 -0.167 0.000 0.986 100 V HN 0.628 nan 8.190 nan 0.000 0.462 101 Q N 2.743 122.178 119.800 -0.610 0.000 2.304 101 Q HA 0.166 4.506 4.340 -0.000 0.000 0.315 101 Q C 1.239 177.202 176.000 -0.062 0.000 1.075 101 Q CA 1.323 56.898 55.803 -0.380 0.000 0.988 101 Q CB 0.148 28.535 28.738 -0.584 0.000 1.146 101 Q HN 1.226 nan 8.270 nan 0.000 0.383 102 G N 3.369 112.196 108.800 0.045 0.000 2.199 102 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 102 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 102 G C 0.125 174.624 174.900 -0.667 0.000 0.982 102 G CA 0.282 45.251 45.100 -0.219 0.000 0.632 102 G HN 0.656 nan 8.290 nan 0.000 0.529 103 F N 1.260 121.228 119.950 0.030 0.000 2.859 103 F HA 0.394 4.920 4.527 -0.000 0.000 0.324 103 F C 0.637 176.436 175.800 -0.002 0.000 1.158 103 F CA -0.638 57.361 58.000 -0.001 0.000 1.147 103 F CB 0.604 39.576 39.000 -0.047 0.000 1.137 103 F HN 0.034 nan 8.300 nan 0.000 0.516 104 E N 0.935 121.214 120.200 0.131 0.000 2.418 104 E HA 0.174 4.524 4.350 -0.000 0.000 0.261 104 E C 0.630 177.293 176.600 0.106 0.000 1.070 104 E CA -0.052 56.417 56.400 0.114 0.000 0.931 104 E CB 0.359 30.213 29.700 0.256 0.000 0.954 104 E HN 0.216 nan 8.360 nan 0.000 0.439 105 S N 1.114 116.864 115.700 0.083 0.000 2.579 105 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 105 S C 1.124 175.754 174.600 0.049 0.000 1.345 105 S CA -0.296 57.942 58.200 0.063 0.000 1.031 105 S CB 1.370 64.597 63.200 0.044 0.000 0.892 105 S HN 0.610 nan 8.310 nan 0.000 0.529 106 A N 2.360 125.189 122.820 0.015 0.000 1.933 106 A HA -0.018 4.301 4.320 -0.000 0.000 0.218 106 A C 2.259 179.794 177.584 -0.081 0.000 1.175 106 A CA 2.005 54.032 52.037 -0.016 0.000 0.628 106 A CB -1.804 17.191 19.000 -0.008 0.000 0.814 106 A HN 0.903 nan 8.150 nan 0.000 0.444 107 T N -0.826 113.666 114.554 -0.103 0.000 2.684 107 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 107 T C 1.614 175.928 174.700 -0.645 0.000 1.036 107 T CA 1.651 63.610 62.100 -0.235 0.000 1.148 107 T CB -0.407 68.385 68.868 -0.127 0.000 0.863 107 T HN 0.488 nan 8.240 nan 0.000 0.436 108 F N 1.589 121.108 119.950 -0.718 0.000 2.102 108 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 108 F C 1.915 177.421 175.800 -0.491 0.000 1.105 108 F CA 1.117 58.528 58.000 -0.981 0.000 1.239 108 F CB -0.486 38.250 39.000 -0.440 0.000 0.991 108 F HN 0.051 nan 8.300 nan 0.000 0.474 109 L N -0.302 120.836 121.223 -0.142 0.000 2.141 109 L HA -0.102 4.237 4.340 -0.000 0.000 0.209 109 L C 2.672 179.501 176.870 -0.069 0.000 1.094 109 L CA 1.124 55.942 54.840 -0.035 0.000 0.763 109 L CB -1.360 40.710 42.059 0.018 0.000 0.908 109 L HN 0.308 nan 8.230 nan 0.000 0.437 110 G N -1.289 107.398 108.800 -0.188 0.000 2.559 110 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 110 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 110 G C 1.112 175.936 174.900 -0.126 0.000 1.126 110 G CA 0.156 45.177 45.100 -0.132 0.000 0.778 110 G HN 0.292 nan 8.290 nan 0.000 0.543 111 Y N -0.306 119.756 120.300 -0.397 0.000 2.561 111 Y HA 0.256 4.806 4.550 -0.000 0.000 0.291 111 Y C 0.395 175.803 175.900 -0.820 0.000 1.141 111 Y CA -1.114 56.572 58.100 -0.691 0.000 1.303 111 Y CB -0.348 37.452 38.460 -1.099 0.000 1.015 111 Y HN 0.132 nan 8.280 nan 0.000 0.547 112 F N 0.082 119.981 119.950 -0.085 0.000 2.307 112 F HA 0.338 4.865 4.527 -0.001 0.000 0.369 112 F C 1.102 176.853 175.800 -0.082 0.000 1.076 112 F CA -0.995 56.946 58.000 -0.098 0.000 1.149 112 F CB 0.791 39.701 39.000 -0.149 0.000 1.410 112 F HN -0.229 nan 8.300 nan 0.000 0.481 113 K N 0.316 120.730 120.400 0.023 0.000 2.211 113 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 113 K C 1.714 178.318 176.600 0.008 0.000 1.047 113 K CA 1.596 57.883 56.287 0.000 0.000 0.935 113 K CB -0.030 32.457 32.500 -0.022 0.000 0.728 113 K HN 0.541 nan 8.250 nan 0.000 0.452 114 S N -0.341 115.372 115.700 0.023 0.000 2.572 114 S HA 0.263 4.732 4.470 -0.000 0.000 0.228 114 S C 0.443 175.034 174.600 -0.015 0.000 0.963 114 S CA -0.168 58.029 58.200 -0.004 0.000 0.939 114 S CB 0.356 63.547 63.200 -0.016 0.000 0.804 114 S HN 0.355 nan 8.310 nan 0.000 0.480 115 G N 1.469 110.275 108.800 0.009 0.000 3.295 115 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 115 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 115 G C -0.583 174.254 174.900 -0.104 0.000 0.958 115 G CA -0.375 44.701 45.100 -0.040 0.000 0.787 115 G HN 0.741 nan 8.290 nan 0.000 0.523 116 L N 1.376 122.490 121.223 -0.182 0.000 2.467 116 L HA 0.720 5.060 4.340 -0.000 0.000 0.270 116 L C 0.602 177.271 176.870 -0.334 0.000 1.205 116 L CA -0.182 54.436 54.840 -0.370 0.000 0.828 116 L CB 0.650 42.410 42.059 -0.499 0.000 1.101 116 L HN 0.778 nan 8.230 nan 0.000 0.479 117 K N 2.988 123.201 120.400 -0.311 0.000 2.464 117 K HA 0.375 4.695 4.320 -0.000 0.000 0.253 117 K C -1.855 174.664 176.600 -0.135 0.000 0.933 117 K CA -0.668 55.453 56.287 -0.277 0.000 0.801 117 K CB 1.435 33.817 32.500 -0.196 0.000 1.271 117 K HN 0.539 nan 8.250 nan 0.000 0.430 118 Y N 2.642 122.914 120.300 -0.045 0.000 2.361 118 Y HA 0.347 4.897 4.550 -0.000 0.000 0.332 118 Y C -0.009 175.890 175.900 -0.001 0.000 1.101 118 Y CA -0.979 57.132 58.100 0.018 0.000 1.137 118 Y CB 1.685 40.211 38.460 0.111 0.000 1.207 118 Y HN 0.408 nan 8.280 nan 0.000 0.463 119 K N 1.837 122.335 120.400 0.164 0.000 2.422 119 K HA 0.516 4.836 4.320 -0.000 0.000 0.251 119 K C -1.265 175.485 176.600 0.250 0.000 0.933 119 K CA -1.360 54.987 56.287 0.100 0.000 0.798 119 K CB 2.010 34.452 32.500 -0.096 0.000 1.238 119 K HN 0.275 nan 8.250 nan 0.000 0.428 120 K N 1.009 121.558 120.400 0.249 0.000 2.219 120 K HA 0.434 4.754 4.320 -0.000 0.000 0.258 120 K C 0.735 177.566 176.600 0.386 0.000 1.008 120 K CA 0.813 57.263 56.287 0.271 0.000 0.928 120 K CB 0.684 33.288 32.500 0.173 0.000 0.983 120 K HN 1.004 nan 8.250 nan 0.000 0.484 121 G N -0.940 108.017 108.800 0.262 0.000 2.548 121 G HA2 0.252 4.212 3.960 -0.000 0.000 0.208 121 G HA3 0.252 4.212 3.960 -0.000 0.000 0.208 121 G C -0.088 174.735 174.900 -0.129 0.000 1.308 121 G CA 0.027 45.186 45.100 0.098 0.000 0.924 121 G HN 1.080 nan 8.290 nan 0.000 0.540 122 G N -2.830 105.605 108.800 -0.607 0.000 2.362 122 G HA2 0.541 4.501 3.960 -0.000 0.000 0.288 122 G HA3 0.541 4.501 3.960 -0.000 0.000 0.288 122 G C -0.417 174.211 174.900 -0.454 0.000 1.305 122 G CA 0.593 45.212 45.100 -0.802 0.000 0.910 122 G HN 2.157 nan 8.290 nan 0.000 0.518 123 V N 0.714 120.446 119.914 -0.302 0.000 2.775 123 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 123 V C 1.200 177.215 176.094 -0.133 0.000 1.062 123 V CA 0.626 62.817 62.300 -0.181 0.000 1.063 123 V CB 0.912 32.657 31.823 -0.130 0.000 0.994 123 V HN 2.214 nan 8.190 nan 0.000 0.483 124 A N 4.735 127.494 122.820 -0.102 0.000 2.366 124 A HA 0.469 4.789 4.320 -0.000 0.000 0.249 124 A C 0.656 178.178 177.584 -0.103 0.000 1.084 124 A CA 0.533 52.523 52.037 -0.079 0.000 0.794 124 A CB 0.278 19.248 19.000 -0.050 0.000 1.034 124 A HN 1.346 nan 8.150 nan 0.000 0.491 125 S N 0.255 115.899 115.700 -0.093 0.000 2.558 125 S HA 0.238 4.708 4.470 -0.000 0.000 0.291 125 S C 1.392 175.870 174.600 -0.202 0.000 1.306 125 S CA 0.218 58.325 58.200 -0.155 0.000 1.056 125 S CB 0.383 63.559 63.200 -0.039 0.000 0.836 125 S HN 1.270 nan 8.310 nan 0.000 0.504 126 G N 3.709 112.235 108.800 -0.457 0.000 2.920 126 G HA2 0.143 4.103 3.960 -0.000 0.000 0.208 126 G HA3 0.143 4.103 3.960 -0.000 0.000 0.208 126 G C 0.378 175.227 174.900 -0.086 0.000 1.159 126 G CA -0.375 44.475 45.100 -0.416 0.000 0.784 126 G HN 0.638 nan 8.290 nan 0.000 0.535 127 F N 0.000 119.919 119.950 -0.051 0.000 2.286 127 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 127 F CA 0.000 58.071 58.000 0.118 0.000 1.383 127 F CB 0.000 39.043 39.000 0.071 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574