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 1do6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 I N 1.237 121.784 120.570 -0.039 0.000 2.567 2 I HA -0.187 3.984 4.170 0.001 0.000 0.257 2 I C 1.790 177.877 176.117 -0.050 0.000 1.184 2 I CA 2.150 63.425 61.300 -0.041 0.000 1.451 2 I CB 0.290 38.265 38.000 -0.041 0.000 1.089 2 I HN 0.911 nan 8.210 nan 0.000 0.441 3 S N 0.500 116.167 115.700 -0.055 0.000 2.469 3 S HA -0.241 4.230 4.470 0.001 0.000 0.238 3 S C 1.769 176.331 174.600 -0.063 0.000 0.998 3 S CA 1.095 59.258 58.200 -0.061 0.000 0.957 3 S CB -0.667 62.498 63.200 -0.058 0.000 0.764 3 S HN 0.781 nan 8.310 nan 0.000 0.514 4 E N 1.538 121.705 120.200 -0.054 0.000 2.478 4 E HA -0.111 4.239 4.350 0.001 0.000 0.198 4 E C 1.393 177.951 176.600 -0.069 0.000 1.046 4 E CA 1.307 57.674 56.400 -0.055 0.000 0.870 4 E CB -0.586 29.090 29.700 -0.041 0.000 0.818 4 E HN 0.778 nan 8.360 nan 0.000 0.527 5 T N -1.566 112.943 114.554 -0.074 0.000 3.044 5 T HA 0.309 4.659 4.350 0.001 0.000 0.260 5 T C 0.708 175.320 174.700 -0.146 0.000 1.019 5 T CA -0.476 61.572 62.100 -0.088 0.000 0.921 5 T CB -0.163 68.678 68.868 -0.046 0.000 1.053 5 T HN 0.047 nan 8.240 nan 0.000 0.533 6 I N 2.074 122.553 120.570 -0.152 0.000 2.359 6 I HA 0.488 4.659 4.170 0.001 0.000 0.294 6 I C 0.221 176.164 176.117 -0.290 0.000 0.987 6 I CA -1.029 60.147 61.300 -0.206 0.000 1.225 6 I CB 1.420 39.357 38.000 -0.106 0.000 1.366 6 I HN -0.048 nan 8.210 nan 0.000 0.466 7 R N 3.780 123.956 120.500 -0.541 0.000 2.732 7 R HA 0.711 5.051 4.340 0.001 0.000 0.278 7 R C -0.569 175.575 176.300 -0.260 0.000 0.976 7 R CA -0.573 55.179 56.100 -0.580 0.000 0.963 7 R CB 2.202 31.754 30.300 -1.247 0.000 1.150 7 R HN 0.808 nan 8.270 nan 0.000 0.478 8 S N -0.610 115.080 115.700 -0.016 0.000 2.806 8 S HA 0.961 5.432 4.470 0.001 0.000 0.306 8 S C -0.244 174.515 174.600 0.264 0.000 1.167 8 S CA -0.474 57.846 58.200 0.200 0.000 0.847 8 S CB 2.444 65.727 63.200 0.138 0.000 1.216 8 S HN 0.873 nan 8.310 nan 0.000 0.532 9 G N -0.204 108.753 108.800 0.262 0.000 2.345 9 G HA2 0.300 4.260 3.960 0.001 0.000 0.285 9 G HA3 0.300 4.260 3.960 0.001 0.000 0.285 9 G C -2.291 172.727 174.900 0.195 0.000 1.297 9 G CA -0.705 44.525 45.100 0.217 0.000 0.875 9 G HN 0.750 nan 8.290 nan 0.000 0.506 10 D N 1.023 121.496 120.400 0.122 0.000 2.312 10 D HA 0.179 4.820 4.640 0.001 0.000 0.252 10 D C 1.511 177.849 176.300 0.063 0.000 1.150 10 D CA -0.522 53.503 54.000 0.042 0.000 0.870 10 D CB 0.561 41.321 40.800 -0.067 0.000 1.153 10 D HN 0.563 nan 8.370 nan 0.000 0.457 11 W N 4.233 125.558 121.300 0.042 0.000 2.699 11 W HA 0.051 4.711 4.660 0.000 0.000 0.249 11 W C 0.610 177.124 176.519 -0.010 0.000 1.280 11 W CA -0.221 57.132 57.345 0.014 0.000 1.345 11 W CB -0.204 29.267 29.460 0.019 0.000 1.128 11 W HN 0.303 nan 8.180 nan 0.000 0.642 12 K N 0.481 120.531 120.400 -0.584 0.000 2.400 12 K HA 0.097 4.417 4.320 0.001 0.000 0.194 12 K C 2.195 178.651 176.600 -0.240 0.000 1.033 12 K CA 0.902 56.836 56.287 -0.588 0.000 1.021 12 K CB 0.196 32.233 32.500 -0.772 0.000 0.808 12 K HN 0.257 nan 8.250 nan 0.000 0.505 13 G N -0.334 108.378 108.800 -0.146 0.000 2.692 13 G HA2 -0.008 3.953 3.960 0.001 0.000 0.201 13 G HA3 -0.008 3.953 3.960 0.001 0.000 0.201 13 G C 0.078 174.956 174.900 -0.036 0.000 1.063 13 G CA -0.110 44.943 45.100 -0.078 0.000 0.790 13 G HN -0.025 nan 8.290 nan 0.000 0.599 14 E N 1.137 121.333 120.200 -0.006 0.000 2.145 14 E HA 0.224 4.575 4.350 0.001 0.000 0.262 14 E C 0.689 177.231 176.600 -0.096 0.000 0.883 14 E CA -0.421 55.963 56.400 -0.027 0.000 0.748 14 E CB 1.605 31.344 29.700 0.066 0.000 1.140 14 E HN 0.474 nan 8.360 nan 0.000 0.417 15 K N 1.978 122.256 120.400 -0.203 0.000 2.442 15 K HA -0.141 4.180 4.320 0.001 0.000 0.199 15 K C 0.707 177.068 176.600 -0.398 0.000 1.044 15 K CA 1.382 57.513 56.287 -0.260 0.000 0.941 15 K CB -0.079 32.234 32.500 -0.311 0.000 0.759 15 K HN 0.398 nan 8.250 nan 0.000 0.472 16 H N 0.101 118.876 119.070 -0.492 0.000 2.547 16 H HA 0.157 4.713 4.556 0.001 0.000 0.272 16 H C -0.137 174.905 175.328 -0.476 0.000 0.971 16 H CA -0.205 55.349 56.048 -0.824 0.000 1.245 16 H CB 0.574 29.028 29.762 -2.180 0.000 1.440 16 H HN -0.109 nan 8.280 nan 0.000 0.540 17 V N 5.185 125.055 119.914 -0.073 0.000 2.485 17 V HA 0.027 4.148 4.120 0.001 0.000 0.287 17 V C -1.944 174.235 176.094 0.142 0.000 1.022 17 V CA -1.404 61.012 62.300 0.194 0.000 1.067 17 V CB 0.472 32.471 31.823 0.294 0.000 0.967 17 V HN 0.148 nan 8.190 nan 0.000 0.479 18 P HA 0.127 nan 4.420 nan 0.000 0.271 18 P C -0.562 176.753 177.300 0.025 0.000 1.220 18 P CA 0.054 63.214 63.100 0.100 0.000 0.768 18 P CB 0.858 32.662 31.700 0.173 0.000 0.848 19 V N 5.933 125.777 119.914 -0.116 0.000 2.383 19 V HA 0.284 4.405 4.120 0.001 0.000 0.275 19 V C 0.711 176.688 176.094 -0.195 0.000 1.036 19 V CA -0.459 61.651 62.300 -0.316 0.000 0.889 19 V CB 0.789 32.185 31.823 -0.711 0.000 0.985 19 V HN 0.376 nan 8.190 nan 0.000 0.459 20 I N 4.960 125.457 120.570 -0.123 0.000 2.336 20 I HA 0.517 4.688 4.170 0.001 0.000 0.292 20 I C 0.060 176.145 176.117 -0.053 0.000 0.991 20 I CA -0.224 61.055 61.300 -0.035 0.000 1.227 20 I CB 1.327 39.359 38.000 0.054 0.000 1.366 20 I HN 0.612 nan 8.210 nan 0.000 0.466 21 E N 5.618 125.787 120.200 -0.052 0.000 2.317 21 E HA 0.569 4.919 4.350 0.001 0.000 0.270 21 E C -1.696 174.911 176.600 0.012 0.000 0.885 21 E CA -0.799 55.548 56.400 -0.087 0.000 0.760 21 E CB 2.821 32.427 29.700 -0.156 0.000 1.227 21 E HN 0.513 nan 8.360 nan 0.000 0.434 22 Y N -0.995 119.269 120.300 -0.060 0.000 2.597 22 Y HA 0.656 5.206 4.550 0.001 0.000 0.340 22 Y C -1.265 174.616 175.900 -0.032 0.000 1.097 22 Y CA -1.103 56.968 58.100 -0.048 0.000 1.037 22 Y CB 1.615 40.045 38.460 -0.050 0.000 1.305 22 Y HN 0.406 nan 8.280 nan 0.000 0.463 23 E N 1.869 122.175 120.200 0.176 0.000 2.256 23 E HA 0.432 4.783 4.350 0.001 0.000 0.268 23 E C -1.585 175.128 176.600 0.189 0.000 0.877 23 E CA -1.162 55.301 56.400 0.104 0.000 0.757 23 E CB 1.762 31.488 29.700 0.043 0.000 1.183 23 E HN 0.730 nan 8.360 nan 0.000 0.418 24 R N 2.993 123.600 120.500 0.178 0.000 2.255 24 R HA 0.229 4.569 4.340 0.001 0.000 0.326 24 R C -0.843 175.499 176.300 0.069 0.000 0.986 24 R CA -0.180 55.993 56.100 0.122 0.000 0.847 24 R CB 0.903 31.282 30.300 0.131 0.000 1.111 24 R HN 0.435 nan 8.270 nan 0.000 0.452 25 E N 3.719 123.949 120.200 0.049 0.000 2.593 25 E HA 0.285 4.636 4.350 0.001 0.000 0.232 25 E C -0.011 176.605 176.600 0.026 0.000 1.026 25 E CA 0.247 56.668 56.400 0.036 0.000 0.772 25 E CB 0.971 30.692 29.700 0.035 0.000 1.310 25 E HN 0.959 nan 8.360 nan 0.000 0.413 26 G N 3.468 112.282 108.800 0.024 0.000 2.536 26 G HA2 -0.411 3.549 3.960 0.001 0.000 0.277 26 G HA3 -0.411 3.549 3.960 0.001 0.000 0.277 26 G C 0.650 175.559 174.900 0.015 0.000 1.155 26 G CA 0.390 45.501 45.100 0.019 0.000 0.960 26 G HN 0.599 nan 8.290 nan 0.000 0.544 27 E N 0.157 120.363 120.200 0.010 0.000 2.474 27 E HA 0.469 4.819 4.350 0.001 0.000 0.195 27 E C 0.393 176.990 176.600 -0.004 0.000 1.039 27 E CA -0.341 56.061 56.400 0.004 0.000 0.881 27 E CB 0.379 30.081 29.700 0.005 0.000 0.970 27 E HN 0.261 nan 8.360 nan 0.000 0.486 28 L N 1.958 123.183 121.223 0.003 0.000 2.289 28 L HA 0.272 4.612 4.340 0.001 0.000 0.285 28 L C -0.671 176.202 176.870 0.005 0.000 1.049 28 L CA -0.900 53.942 54.840 0.004 0.000 0.804 28 L CB 1.899 43.968 42.059 0.017 0.000 1.195 28 L HN -0.050 nan 8.230 nan 0.000 0.428 29 V N 4.533 124.438 119.914 -0.014 0.000 2.350 29 V HA 0.381 4.502 4.120 0.001 0.000 0.285 29 V C -0.149 175.963 176.094 0.030 0.000 1.014 29 V CA -0.966 61.324 62.300 -0.016 0.000 0.831 29 V CB 1.359 33.098 31.823 -0.141 0.000 1.000 29 V HN 0.590 nan 8.190 nan 0.000 0.433 30 K N 3.983 124.434 120.400 0.085 0.000 2.267 30 K HA 0.585 4.906 4.320 0.001 0.000 0.282 30 K C -0.755 175.921 176.600 0.126 0.000 1.078 30 K CA -0.237 56.118 56.287 0.114 0.000 0.903 30 K CB 1.565 34.137 32.500 0.119 0.000 1.111 30 K HN 0.482 nan 8.250 nan 0.000 0.475 31 V N 3.616 123.610 119.914 0.133 0.000 2.435 31 V HA 0.321 4.441 4.120 0.001 0.000 0.290 31 V C -0.181 175.929 176.094 0.026 0.000 1.030 31 V CA -0.823 61.553 62.300 0.126 0.000 0.881 31 V CB 1.401 33.313 31.823 0.149 0.000 0.983 31 V HN 0.613 nan 8.190 nan 0.000 0.445 32 K N 3.795 124.124 120.400 -0.118 0.000 2.323 32 K HA 0.755 5.075 4.320 0.001 0.000 0.259 32 K C -1.675 174.824 176.600 -0.169 0.000 0.947 32 K CA -0.417 55.632 56.287 -0.396 0.000 0.819 32 K CB 1.962 34.104 32.500 -0.597 0.000 1.109 32 K HN 0.519 nan 8.250 nan 0.000 0.429 33 V N 4.075 123.933 119.914 -0.094 0.000 2.656 33 V HA 0.435 4.555 4.120 0.001 0.000 0.307 33 V C -0.821 175.267 176.094 -0.010 0.000 1.051 33 V CA -0.793 61.519 62.300 0.019 0.000 0.893 33 V CB 1.611 33.559 31.823 0.208 0.000 0.999 33 V HN 0.898 nan 8.190 nan 0.000 0.426 34 Q N 2.953 122.724 119.800 -0.048 0.000 2.391 34 Q HA 0.735 5.075 4.340 0.001 0.000 0.279 34 Q C -2.444 173.511 176.000 -0.075 0.000 1.028 34 Q CA -0.591 55.171 55.803 -0.069 0.000 0.836 34 Q CB 2.720 31.387 28.738 -0.119 0.000 1.414 34 Q HN 0.479 nan 8.270 nan 0.000 0.397 35 V N 2.367 122.232 119.914 -0.081 0.000 2.435 35 V HA 0.690 4.810 4.120 0.001 0.000 0.290 35 V C 0.784 176.822 176.094 -0.094 0.000 1.030 35 V CA 0.555 62.803 62.300 -0.087 0.000 0.881 35 V CB 1.174 32.925 31.823 -0.119 0.000 0.983 35 V HN 1.120 nan 8.190 nan 0.000 0.445 36 G N 4.098 112.863 108.800 -0.059 0.000 2.165 36 G HA2 -0.254 3.707 3.960 0.001 0.000 0.226 36 G HA3 -0.254 3.707 3.960 0.001 0.000 0.226 36 G C 0.707 175.600 174.900 -0.012 0.000 1.035 36 G CA 0.494 45.575 45.100 -0.032 0.000 0.744 36 G HN 0.824 nan 8.290 nan 0.000 0.501 37 K N -0.353 120.045 120.400 -0.004 0.000 2.025 37 K HA -0.004 4.316 4.320 0.001 0.000 0.207 37 K C 2.128 178.798 176.600 0.117 0.000 1.049 37 K CA 1.963 58.246 56.287 -0.007 0.000 0.933 37 K CB -0.093 32.306 32.500 -0.168 0.000 0.714 37 K HN 0.312 nan 8.250 nan 0.000 0.438 38 E N 0.492 120.855 120.200 0.272 0.000 2.022 38 E HA 0.090 4.441 4.350 0.001 0.000 0.190 38 E C -0.108 176.545 176.600 0.088 0.000 0.973 38 E CA 1.036 57.583 56.400 0.245 0.000 0.816 38 E CB 0.190 30.061 29.700 0.286 0.000 0.781 38 E HN 0.335 nan 8.360 nan 0.000 0.456 39 I N 2.501 123.105 120.570 0.057 0.000 2.306 39 I HA 0.303 4.473 4.170 0.001 0.000 0.288 39 I C -2.228 173.865 176.117 -0.039 0.000 1.036 39 I CA -2.361 58.930 61.300 -0.015 0.000 1.221 39 I CB 1.277 39.246 38.000 -0.051 0.000 1.385 39 I HN -0.059 nan 8.210 nan 0.000 0.472 40 P HA -0.100 nan 4.420 nan 0.000 0.264 40 P C -0.559 176.689 177.300 -0.086 0.000 1.179 40 P CA 0.451 63.517 63.100 -0.057 0.000 0.763 40 P CB 0.312 31.974 31.700 -0.064 0.000 0.806 41 H N 3.809 122.770 119.070 -0.182 0.000 2.479 41 H HA 0.379 4.935 4.556 0.000 0.000 0.335 41 H C -2.262 172.927 175.328 -0.231 0.000 1.142 41 H CA -2.271 53.629 56.048 -0.247 0.000 1.234 41 H CB 0.801 30.391 29.762 -0.287 0.000 1.503 41 H HN 0.221 nan 8.280 nan 0.000 0.510 42 P HA 0.045 nan 4.420 nan 0.000 0.268 42 P C -0.495 176.748 177.300 -0.094 0.000 1.208 42 P CA -0.028 62.853 63.100 -0.365 0.000 0.777 42 P CB 0.499 31.895 31.700 -0.507 0.000 0.875 43 N N 1.174 119.855 118.700 -0.032 0.000 2.727 43 N HA 0.229 4.969 4.740 0.001 0.000 0.252 43 N C -1.272 174.345 175.510 0.178 0.000 1.283 43 N CA -0.263 52.866 53.050 0.131 0.000 0.782 43 N CB 0.365 38.918 38.487 0.109 0.000 1.199 43 N HN 0.434 nan 8.380 nan 0.000 0.520 44 T N -2.128 112.578 114.554 0.253 0.000 2.907 44 T HA 0.368 4.718 4.350 0.001 0.000 0.290 44 T C 1.171 176.114 174.700 0.405 0.000 1.066 44 T CA -0.449 61.837 62.100 0.311 0.000 1.012 44 T CB 1.000 69.977 68.868 0.182 0.000 1.184 44 T HN 0.030 nan 8.240 nan 0.000 0.522 45 T N 1.175 115.933 114.554 0.339 0.000 2.803 45 T HA -0.094 4.256 4.350 0.001 0.000 0.269 45 T C 1.656 176.540 174.700 0.306 0.000 1.052 45 T CA 1.747 64.029 62.100 0.304 0.000 1.136 45 T CB -0.244 68.740 68.868 0.194 0.000 0.864 45 T HN 0.832 nan 8.240 nan 0.000 0.467 46 E N 0.675 121.005 120.200 0.217 0.000 2.447 46 E HA 0.007 4.358 4.350 0.001 0.000 0.195 46 E C 0.511 177.151 176.600 0.067 0.000 1.028 46 E CA 0.389 56.863 56.400 0.122 0.000 0.876 46 E CB -0.034 29.713 29.700 0.078 0.000 0.885 46 E HN 0.659 nan 8.360 nan 0.000 0.500 47 H N 0.525 119.576 119.070 -0.031 0.000 3.181 47 H HA 0.232 4.788 4.556 0.001 0.000 0.331 47 H C -1.050 174.277 175.328 -0.001 0.000 0.988 47 H CA -0.576 55.393 56.048 -0.130 0.000 1.449 47 H CB 0.791 30.515 29.762 -0.064 0.000 1.749 47 H HN 0.212 nan 8.280 nan 0.000 0.501 48 H N 3.762 122.887 119.070 0.092 0.000 3.003 48 H HA 0.201 4.758 4.556 0.001 0.000 0.327 48 H C -1.232 174.047 175.328 -0.082 0.000 1.353 48 H CA -1.061 54.962 56.048 -0.042 0.000 1.142 48 H CB 1.106 30.689 29.762 -0.299 0.000 1.864 48 H HN 0.258 nan 8.280 nan 0.000 0.529 49 I N 2.644 123.252 120.570 0.064 0.000 2.396 49 I HA 0.124 4.294 4.170 0.001 0.000 0.289 49 I C 1.568 177.902 176.117 0.362 0.000 1.056 49 I CA -0.181 61.136 61.300 0.028 0.000 1.365 49 I CB 0.994 38.947 38.000 -0.079 0.000 1.407 49 I HN 0.571 nan 8.210 nan 0.000 0.509 50 R N 5.531 126.222 120.500 0.318 0.000 2.080 50 R HA 0.027 4.367 4.340 0.001 0.000 0.222 50 R C -0.338 176.253 176.300 0.486 0.000 1.107 50 R CA 1.059 57.439 56.100 0.467 0.000 0.980 50 R CB 0.021 30.628 30.300 0.511 0.000 0.879 50 R HN 0.732 nan 8.270 nan 0.000 0.439 51 Y N -2.894 117.632 120.300 0.376 0.000 2.741 51 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 51 Y C -1.323 174.722 175.900 0.242 0.000 1.226 51 Y CA -1.647 56.495 58.100 0.069 0.000 1.072 51 Y CB 0.910 39.382 38.460 0.020 0.000 1.331 51 Y HN -0.206 nan 8.280 nan 0.000 0.453 52 I N 1.799 122.632 120.570 0.439 0.000 2.533 52 I HA 0.411 4.581 4.170 0.001 0.000 0.290 52 I C -1.142 175.253 176.117 0.464 0.000 1.056 52 I CA -0.666 60.928 61.300 0.490 0.000 1.057 52 I CB 2.310 40.614 38.000 0.505 0.000 1.240 52 I HN 0.685 nan 8.210 nan 0.000 0.423 53 E N 5.239 125.687 120.200 0.414 0.000 2.238 53 E HA 0.598 4.948 4.350 0.001 0.000 0.267 53 E C -1.522 175.102 176.600 0.040 0.000 0.887 53 E CA -0.923 55.578 56.400 0.169 0.000 0.769 53 E CB 3.305 33.108 29.700 0.171 0.000 1.187 53 E HN 0.229 nan 8.360 nan 0.000 0.416 54 L N 2.961 123.964 121.223 -0.368 0.000 2.362 54 L HA 0.483 4.823 4.340 0.001 0.000 0.275 54 L C -1.838 174.768 176.870 -0.440 0.000 0.998 54 L CA -0.385 54.239 54.840 -0.360 0.000 0.820 54 L CB 0.758 42.327 42.059 -0.816 0.000 1.270 54 L HN 0.468 nan 8.230 nan 0.000 0.415 55 Y N 4.237 124.579 120.300 0.069 0.000 2.562 55 Y HA 0.663 5.213 4.550 0.001 0.000 0.343 55 Y C -0.998 175.107 175.900 0.341 0.000 1.025 55 Y CA -0.551 57.656 58.100 0.178 0.000 1.082 55 Y CB 2.056 40.617 38.460 0.167 0.000 1.264 55 Y HN 0.488 nan 8.280 nan 0.000 0.478 56 F N 3.215 123.356 119.950 0.318 0.000 2.585 56 F HA 0.562 5.090 4.527 0.000 0.000 0.319 56 F C -2.185 173.775 175.800 0.267 0.000 1.165 56 F CA -1.566 56.577 58.000 0.239 0.000 0.949 56 F CB 1.219 40.300 39.000 0.136 0.000 1.218 56 F HN 0.330 nan 8.300 nan 0.000 0.453 57 L N 9.256 130.460 121.223 -0.031 0.000 2.295 57 L HA 0.679 5.019 4.340 0.001 0.000 0.281 57 L C -2.643 173.849 176.870 -0.631 0.000 1.018 57 L CA -2.171 52.529 54.840 -0.234 0.000 0.841 57 L CB 0.922 43.031 42.059 0.084 0.000 1.218 57 L HN 0.339 nan 8.230 nan 0.000 0.424 58 P HA 0.050 nan 4.420 nan 0.000 0.271 58 P C -0.834 176.318 177.300 -0.247 0.000 1.218 58 P CA -0.258 62.438 63.100 -0.672 0.000 0.780 58 P CB 0.438 31.895 31.700 -0.404 0.000 0.901 59 E N 1.740 121.872 120.200 -0.113 0.000 2.558 59 E HA 0.089 4.440 4.350 0.001 0.000 0.255 59 E C 1.072 177.642 176.600 -0.050 0.000 0.968 59 E CA 0.944 57.315 56.400 -0.048 0.000 0.939 59 E CB -0.689 29.013 29.700 0.004 0.000 0.921 59 E HN 0.786 nan 8.360 nan 0.000 0.477 60 G N 3.571 112.338 108.800 -0.055 0.000 2.184 60 G HA2 -0.304 3.656 3.960 0.001 0.000 0.264 60 G HA3 -0.304 3.656 3.960 0.001 0.000 0.264 60 G C -0.001 174.853 174.900 -0.077 0.000 0.975 60 G CA 0.591 45.659 45.100 -0.054 0.000 0.642 60 G HN 0.606 nan 8.290 nan 0.000 0.536 61 E N -0.644 119.492 120.200 -0.106 0.000 2.239 61 E HA 0.470 4.820 4.350 0.001 0.000 0.261 61 E C 0.448 176.911 176.600 -0.227 0.000 1.016 61 E CA -0.945 55.377 56.400 -0.131 0.000 0.882 61 E CB 0.560 30.201 29.700 -0.098 0.000 1.190 61 E HN 0.098 nan 8.360 nan 0.000 0.415 62 N N 0.056 118.539 118.700 -0.362 0.000 2.282 62 N HA 0.128 4.869 4.740 0.001 0.000 0.185 62 N C -0.719 174.255 175.510 -0.894 0.000 1.099 62 N CA 0.399 53.045 53.050 -0.673 0.000 0.878 62 N CB 0.526 38.423 38.487 -0.983 0.000 0.993 62 N HN 0.258 nan 8.380 nan 0.000 0.481 63 F N 0.147 119.954 119.950 -0.238 0.000 2.507 63 F HA 0.381 4.908 4.527 0.000 0.000 0.325 63 F C 0.312 175.818 175.800 -0.490 0.000 1.116 63 F CA -1.151 56.656 58.000 -0.322 0.000 0.930 63 F CB 1.820 40.626 39.000 -0.323 0.000 1.146 63 F HN -0.353 nan 8.300 nan 0.000 0.447 64 V N 4.509 124.316 119.914 -0.180 0.000 2.775 64 V HA 0.296 4.417 4.120 0.001 0.000 0.299 64 V C -1.090 174.888 176.094 -0.194 0.000 1.062 64 V CA -0.356 61.842 62.300 -0.171 0.000 1.063 64 V CB 0.960 32.737 31.823 -0.077 0.000 0.994 64 V HN 0.637 nan 8.190 nan 0.000 0.483 65 Y N 4.084 124.481 120.300 0.161 0.000 2.352 65 Y HA 0.413 4.964 4.550 0.001 0.000 0.339 65 Y C 0.305 176.309 175.900 0.173 0.000 0.992 65 Y CA -0.425 57.766 58.100 0.151 0.000 1.100 65 Y CB 1.559 40.094 38.460 0.125 0.000 1.192 65 Y HN 0.611 nan 8.280 nan 0.000 0.458 66 Q N 2.208 122.151 119.800 0.238 0.000 2.296 66 Q HA 0.194 4.535 4.340 0.001 0.000 0.262 66 Q C -0.199 175.737 176.000 -0.107 0.000 0.981 66 Q CA -0.157 55.558 55.803 -0.147 0.000 0.905 66 Q CB 1.102 29.721 28.738 -0.199 0.000 1.186 66 Q HN 0.813 nan 8.270 nan 0.000 0.399 67 V N 3.151 122.932 119.914 -0.222 0.000 2.599 67 V HA 0.277 4.398 4.120 0.001 0.000 0.245 67 V C 0.827 176.780 176.094 -0.235 0.000 1.046 67 V CA 1.247 63.436 62.300 -0.186 0.000 1.065 67 V CB 0.400 32.077 31.823 -0.243 0.000 0.703 67 V HN 0.903 nan 8.190 nan 0.000 0.464 68 G N -0.608 107.961 108.800 -0.386 0.000 2.466 68 G HA2 0.593 4.554 3.960 0.001 0.000 0.291 68 G HA3 0.593 4.554 3.960 0.001 0.000 0.291 68 G C -1.600 173.250 174.900 -0.082 0.000 1.460 68 G CA -0.738 44.280 45.100 -0.137 0.000 0.791 68 G HN 0.117 nan 8.290 nan 0.000 0.505 69 R N -0.315 120.293 120.500 0.179 0.000 2.564 69 R HA 0.655 4.996 4.340 0.001 0.000 0.284 69 R C -1.830 174.551 176.300 0.136 0.000 1.031 69 R CA -0.548 55.625 56.100 0.122 0.000 0.904 69 R CB 2.326 32.592 30.300 -0.056 0.000 1.199 69 R HN 0.482 nan 8.270 nan 0.000 0.443 70 V N 3.502 123.461 119.914 0.074 0.000 2.487 70 V HA 0.380 4.500 4.120 0.001 0.000 0.298 70 V C -0.590 175.238 176.094 -0.444 0.000 1.028 70 V CA -0.789 61.401 62.300 -0.184 0.000 0.860 70 V CB 1.788 33.454 31.823 -0.261 0.000 0.991 70 V HN 0.789 nan 8.190 nan 0.000 0.427 71 E N 4.035 124.015 120.200 -0.368 0.000 2.166 71 E HA 0.527 4.878 4.350 0.001 0.000 0.275 71 E C -1.460 174.940 176.600 -0.334 0.000 0.941 71 E CA -0.412 55.809 56.400 -0.299 0.000 0.784 71 E CB 1.926 31.587 29.700 -0.065 0.000 1.115 71 E HN 0.580 nan 8.360 nan 0.000 0.399 72 F N 1.552 121.621 119.950 0.198 0.000 2.334 72 F HA 0.175 4.702 4.527 0.000 0.000 0.367 72 F C 1.407 177.266 175.800 0.099 0.000 1.115 72 F CA -0.610 57.468 58.000 0.129 0.000 1.116 72 F CB 1.147 40.266 39.000 0.199 0.000 1.230 72 F HN 0.444 nan 8.300 nan 0.000 0.484 73 T N -0.844 113.746 114.554 0.060 0.000 3.023 73 T HA 0.474 4.824 4.350 0.001 0.000 0.253 73 T C 0.472 174.985 174.700 -0.312 0.000 1.038 73 T CA -0.104 61.977 62.100 -0.032 0.000 0.962 73 T CB 0.303 69.178 68.868 0.011 0.000 1.018 73 T HN 0.463 nan 8.240 nan 0.000 0.521 74 A N 1.243 123.744 122.820 -0.533 0.000 2.303 74 A HA 0.681 5.001 4.320 0.001 0.000 0.320 74 A C -0.677 176.381 177.584 -0.876 0.000 1.192 74 A CA -0.771 50.952 52.037 -0.524 0.000 0.821 74 A CB 0.359 19.178 19.000 -0.302 0.000 1.188 74 A HN 0.615 nan 8.150 nan 0.000 0.492 75 H N 1.392 120.339 119.070 -0.204 0.000 2.790 75 H HA 0.409 4.966 4.556 0.001 0.000 0.232 75 H C 1.151 176.337 175.328 -0.235 0.000 1.313 75 H CA 0.430 56.399 56.048 -0.131 0.000 1.011 75 H CB 0.829 30.470 29.762 -0.201 0.000 2.105 75 H HN 1.259 nan 8.280 nan 0.000 0.580 76 G N 0.952 109.321 108.800 -0.718 0.000 2.205 76 G HA2 -0.340 3.620 3.960 0.001 0.000 0.261 76 G HA3 -0.340 3.620 3.960 0.001 0.000 0.261 76 G C 0.479 175.268 174.900 -0.185 0.000 0.980 76 G CA 0.285 45.008 45.100 -0.629 0.000 0.632 76 G HN 0.530 nan 8.290 nan 0.000 0.533 77 E N 1.004 121.145 120.200 -0.098 0.000 2.392 77 E HA 0.498 4.849 4.350 0.001 0.000 0.264 77 E C 0.197 176.770 176.600 -0.046 0.000 1.024 77 E CA 0.615 57.000 56.400 -0.025 0.000 0.903 77 E CB 1.446 31.155 29.700 0.015 0.000 0.963 77 E HN 1.274 nan 8.360 nan 0.000 0.432 78 S N 0.101 115.791 115.700 -0.017 0.000 2.636 78 S HA 0.199 4.669 4.470 0.001 0.000 0.268 78 S C 0.730 175.329 174.600 -0.001 0.000 1.159 78 S CA -0.305 57.884 58.200 -0.018 0.000 0.815 78 S CB 0.687 63.871 63.200 -0.026 0.000 1.130 78 S HN 0.655 nan 8.310 nan 0.000 0.471 79 V N -0.219 119.694 119.914 -0.001 0.000 3.026 79 V HA 0.061 4.181 4.120 0.001 0.000 0.265 79 V C 1.232 177.331 176.094 0.008 0.000 1.121 79 V CA 1.626 63.929 62.300 0.005 0.000 1.142 79 V CB -1.258 30.566 31.823 0.003 0.000 0.730 79 V HN 0.757 nan 8.190 nan 0.000 0.503 80 N N 1.351 120.056 118.700 0.008 0.000 2.336 80 N HA 0.383 5.123 4.740 0.001 0.000 0.189 80 N C 0.855 176.376 175.510 0.019 0.000 1.113 80 N CA 1.094 54.152 53.050 0.012 0.000 0.858 80 N CB 0.905 39.399 38.487 0.011 0.000 0.970 80 N HN 0.835 nan 8.380 nan 0.000 0.471 81 G N 0.858 109.671 108.800 0.021 0.000 2.423 81 G HA2 -0.121 3.839 3.960 0.001 0.000 0.684 81 G HA3 -0.121 3.839 3.960 0.001 0.000 0.684 81 G C -3.159 171.765 174.900 0.039 0.000 1.309 81 G CA -1.112 44.007 45.100 0.030 0.000 0.950 81 G HN -0.097 nan 8.290 nan 0.000 0.587 82 P HA 0.219 nan 4.420 nan 0.000 0.269 82 P C 0.371 177.725 177.300 0.090 0.000 1.209 82 P CA 0.514 63.659 63.100 0.074 0.000 0.776 82 P CB 0.017 31.767 31.700 0.084 0.000 0.876 83 N N -0.703 118.070 118.700 0.122 0.000 2.735 83 N HA -0.181 4.560 4.740 0.001 0.000 0.248 83 N C 0.416 176.013 175.510 0.146 0.000 1.083 83 N CA 1.304 54.471 53.050 0.194 0.000 0.703 83 N CB -1.986 36.621 38.487 0.200 0.000 1.005 83 N HN 0.644 nan 8.380 nan 0.000 0.550 84 T N -5.816 108.779 114.554 0.069 0.000 2.975 84 T HA 0.128 4.479 4.350 0.001 0.000 0.257 84 T C 1.664 176.371 174.700 0.013 0.000 1.003 84 T CA 0.321 62.450 62.100 0.049 0.000 0.932 84 T CB 0.162 69.049 68.868 0.032 0.000 1.087 84 T HN 0.267 nan 8.240 nan 0.000 0.512 85 S N 1.964 117.634 115.700 -0.051 0.000 2.428 85 S HA -0.038 4.433 4.470 0.001 0.000 0.230 85 S C 1.089 175.642 174.600 -0.080 0.000 1.014 85 S CA 1.147 59.292 58.200 -0.092 0.000 0.957 85 S CB -0.763 62.336 63.200 -0.168 0.000 0.784 85 S HN 0.514 nan 8.310 nan 0.000 0.499 86 D N -0.669 119.704 120.400 -0.044 0.000 2.981 86 D HA -0.142 4.499 4.640 0.001 0.000 0.223 86 D C -1.025 175.273 176.300 -0.003 0.000 1.151 86 D CA 0.863 54.916 54.000 0.088 0.000 0.827 86 D CB -1.652 39.194 40.800 0.076 0.000 1.101 86 D HN 0.378 nan 8.370 nan 0.000 0.426 87 V N 1.715 121.456 119.914 -0.288 0.000 2.409 87 V HA 0.537 4.657 4.120 0.001 0.000 0.290 87 V C -0.522 175.262 176.094 -0.516 0.000 1.017 87 V CA -0.642 61.512 62.300 -0.243 0.000 0.841 87 V CB 1.200 32.904 31.823 -0.198 0.000 1.003 87 V HN 0.100 nan 8.190 nan 0.000 0.426 88 Y N 1.384 121.652 120.300 -0.054 0.000 2.406 88 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 88 Y C 0.553 176.404 175.900 -0.082 0.000 0.975 88 Y CA -0.781 57.275 58.100 -0.073 0.000 1.056 88 Y CB 2.412 40.857 38.460 -0.024 0.000 1.210 88 Y HN 0.477 nan 8.280 nan 0.000 0.448 89 T N 3.765 118.320 114.554 0.001 0.000 2.733 89 T HA 0.224 4.574 4.350 0.001 0.000 0.294 89 T C -0.233 174.465 174.700 -0.003 0.000 0.956 89 T CA -0.866 61.246 62.100 0.021 0.000 0.987 89 T CB 0.367 69.268 68.868 0.056 0.000 0.920 89 T HN 0.359 nan 8.240 nan 0.000 0.470 90 E N 4.418 124.580 120.200 -0.063 0.000 2.373 90 E HA 0.146 4.496 4.350 0.001 0.000 0.267 90 E C -1.986 174.267 176.600 -0.578 0.000 1.032 90 E CA -2.474 53.812 56.400 -0.191 0.000 0.889 90 E CB 0.754 30.387 29.700 -0.112 0.000 0.984 90 E HN 0.341 nan 8.360 nan 0.000 0.425 91 P HA 0.222 nan 4.420 nan 0.000 0.230 91 P C -0.436 176.491 177.300 -0.622 0.000 1.791 91 P CA 0.275 62.568 63.100 -1.344 0.000 1.020 91 P CB -0.392 30.910 31.700 -0.663 0.000 1.977 92 I N 1.152 121.478 120.570 -0.406 0.000 2.447 92 I HA 0.557 4.727 4.170 0.001 0.000 0.287 92 I C -0.054 176.190 176.117 0.212 0.000 1.023 92 I CA -0.973 60.311 61.300 -0.026 0.000 1.083 92 I CB 2.268 40.291 38.000 0.037 0.000 1.245 92 I HN 0.078 nan 8.210 nan 0.000 0.434 93 A N 6.084 129.018 122.820 0.189 0.000 2.342 93 A HA 0.819 5.140 4.320 0.001 0.000 0.323 93 A C -1.678 175.816 177.584 -0.149 0.000 1.125 93 A CA -0.332 51.753 52.037 0.079 0.000 0.785 93 A CB 0.907 19.970 19.000 0.106 0.000 1.221 93 A HN 0.577 nan 8.150 nan 0.000 0.463 94 Y N 0.434 120.492 120.300 -0.403 0.000 2.376 94 Y HA 0.667 5.217 4.550 0.001 0.000 0.340 94 Y C -0.873 174.731 175.900 -0.493 0.000 0.965 94 Y CA -0.534 57.400 58.100 -0.277 0.000 1.078 94 Y CB 2.056 40.431 38.460 -0.141 0.000 1.193 94 Y HN 0.594 nan 8.280 nan 0.000 0.452 95 F N 1.794 121.824 119.950 0.133 0.000 2.556 95 F HA 0.640 5.167 4.527 0.000 0.000 0.314 95 F C -0.861 174.972 175.800 0.056 0.000 1.106 95 F CA -1.232 56.813 58.000 0.074 0.000 0.911 95 F CB 1.742 40.756 39.000 0.023 0.000 1.190 95 F HN 0.000 nan 8.300 nan 0.000 0.448 96 V N 4.617 124.662 119.914 0.218 0.000 2.334 96 V HA 0.397 4.517 4.120 0.001 0.000 0.281 96 V C -0.836 175.307 176.094 0.081 0.000 1.016 96 V CA -0.561 61.812 62.300 0.122 0.000 0.832 96 V CB 1.369 33.244 31.823 0.086 0.000 0.999 96 V HN 0.520 nan 8.190 nan 0.000 0.439 97 L N 5.229 126.470 121.223 0.031 0.000 2.317 97 L HA 0.604 4.944 4.340 0.001 0.000 0.281 97 L C -0.208 176.637 176.870 -0.043 0.000 1.024 97 L CA -0.349 54.472 54.840 -0.032 0.000 0.810 97 L CB 1.476 43.465 42.059 -0.118 0.000 1.240 97 L HN 0.604 nan 8.230 nan 0.000 0.427 98 K N 3.158 123.537 120.400 -0.036 0.000 2.334 98 K HA 0.633 4.953 4.320 0.001 0.000 0.265 98 K C -1.070 175.512 176.600 -0.031 0.000 1.039 98 K CA -0.173 56.098 56.287 -0.027 0.000 0.920 98 K CB 0.766 33.258 32.500 -0.013 0.000 1.160 98 K HN 0.782 nan 8.250 nan 0.000 0.451 99 T N 2.205 116.739 114.554 -0.034 0.000 2.893 99 T HA 0.263 4.613 4.350 0.001 0.000 0.337 99 T C -0.548 174.153 174.700 0.002 0.000 1.587 99 T CA -0.651 61.446 62.100 -0.005 0.000 1.066 99 T CB 1.156 70.027 68.868 0.005 0.000 1.414 99 T HN 0.630 nan 8.240 nan 0.000 0.488 100 K N 0.949 121.372 120.400 0.037 0.000 2.374 100 K HA 0.275 4.596 4.320 0.001 0.000 0.202 100 K C 0.491 177.131 176.600 0.066 0.000 1.040 100 K CA -0.174 56.135 56.287 0.037 0.000 1.085 100 K CB 0.532 33.053 32.500 0.034 0.000 0.873 100 K HN 0.360 nan 8.250 nan 0.000 0.539 101 K N 1.485 121.958 120.400 0.122 0.000 2.149 101 K HA 0.172 4.492 4.320 0.001 0.000 0.245 101 K C 0.027 176.765 176.600 0.231 0.000 1.024 101 K CA 0.207 56.609 56.287 0.192 0.000 0.899 101 K CB 0.646 33.316 32.500 0.284 0.000 1.038 101 K HN -0.118 nan 8.250 nan 0.000 0.496 102 K N -0.305 120.235 120.400 0.234 0.000 2.350 102 K HA 0.651 4.971 4.320 0.001 0.000 0.241 102 K C -0.115 176.660 176.600 0.292 0.000 0.994 102 K CA -0.948 55.465 56.287 0.210 0.000 0.839 102 K CB 2.094 34.656 32.500 0.103 0.000 1.244 102 K HN 0.834 nan 8.250 nan 0.000 0.443 103 G N 0.649 109.619 108.800 0.283 0.000 2.455 103 G HA2 0.102 4.062 3.960 0.001 0.000 0.223 103 G HA3 0.102 4.062 3.960 0.001 0.000 0.223 103 G C -1.759 173.255 174.900 0.189 0.000 1.226 103 G CA -0.711 44.508 45.100 0.199 0.000 0.948 103 G HN 0.345 nan 8.290 nan 0.000 0.478 104 K N 0.037 120.514 120.400 0.129 0.000 2.270 104 K HA 0.740 5.061 4.320 0.001 0.000 0.255 104 K C -0.826 175.780 176.600 0.011 0.000 0.936 104 K CA -0.520 55.732 56.287 -0.057 0.000 0.809 104 K CB 1.610 33.938 32.500 -0.287 0.000 1.131 104 K HN 0.347 nan 8.250 nan 0.000 0.427 105 L N 4.641 125.795 121.223 -0.115 0.000 2.307 105 L HA 0.460 4.800 4.340 0.001 0.000 0.284 105 L C -1.150 175.639 176.870 -0.135 0.000 1.023 105 L CA -0.878 53.956 54.840 -0.010 0.000 0.810 105 L CB 0.779 42.808 42.059 -0.050 0.000 1.231 105 L HN 0.586 nan 8.230 nan 0.000 0.423 106 Y N 1.605 122.015 120.300 0.184 0.000 2.409 106 Y HA 0.709 5.259 4.550 0.001 0.000 0.343 106 Y C 0.184 176.221 175.900 0.228 0.000 0.973 106 Y CA -0.828 57.380 58.100 0.180 0.000 1.064 106 Y CB 2.047 40.598 38.460 0.151 0.000 1.207 106 Y HN 0.544 nan 8.280 nan 0.000 0.452 107 A N 3.001 126.036 122.820 0.359 0.000 2.350 107 A HA 0.813 5.133 4.320 0.001 0.000 0.324 107 A C -1.932 175.859 177.584 0.345 0.000 1.118 107 A CA -0.667 51.563 52.037 0.321 0.000 0.783 107 A CB 1.245 20.389 19.000 0.240 0.000 1.236 107 A HN 0.633 nan 8.150 nan 0.000 0.457 108 L N 1.361 122.816 121.223 0.386 0.000 2.381 108 L HA 0.725 5.065 4.340 0.001 0.000 0.274 108 L C -0.135 176.967 176.870 0.386 0.000 0.988 108 L CA 0.202 55.267 54.840 0.375 0.000 0.824 108 L CB 1.961 44.272 42.059 0.420 0.000 1.263 108 L HN 0.639 nan 8.230 nan 0.000 0.410 109 S N 3.131 119.028 115.700 0.328 0.000 2.536 109 S HA 0.664 5.135 4.470 0.001 0.000 0.298 109 S C -1.820 172.896 174.600 0.194 0.000 1.083 109 S CA -0.331 58.013 58.200 0.239 0.000 0.995 109 S CB 1.017 64.372 63.200 0.259 0.000 1.058 109 S HN 0.464 nan 8.310 nan 0.000 0.488 110 Y N 2.758 122.903 120.300 -0.260 0.000 2.346 110 Y HA 0.554 5.104 4.550 0.000 0.000 0.332 110 Y C -0.418 175.428 175.900 -0.090 0.000 0.985 110 Y CA -1.038 56.929 58.100 -0.221 0.000 1.112 110 Y CB 0.998 39.096 38.460 -0.604 0.000 1.170 110 Y HN 0.780 nan 8.280 nan 0.000 0.447 111 C N 7.667 126.694 119.300 -0.454 0.000 2.350 111 C HA 0.290 4.750 4.460 0.001 0.000 0.348 111 C C 1.394 175.920 174.990 -0.774 0.000 1.260 111 C CA -0.269 58.537 59.018 -0.354 0.000 1.966 111 C CB -0.157 27.604 27.740 0.036 0.000 2.380 111 C HN 1.033 nan 8.230 nan 0.000 0.535 112 N N 4.216 122.592 118.700 -0.540 0.000 2.443 112 N HA -0.168 4.573 4.740 0.001 0.000 0.184 112 N C 0.958 176.249 175.510 -0.364 0.000 1.037 112 N CA 2.247 55.006 53.050 -0.486 0.000 0.896 112 N CB -0.344 37.896 38.487 -0.412 0.000 0.959 112 N HN 0.929 nan 8.380 nan 0.000 0.442 113 I N -5.103 115.239 120.570 -0.379 0.000 4.327 113 I HA 0.317 4.487 4.170 0.001 0.000 0.331 113 I C 0.224 176.111 176.117 -0.382 0.000 1.348 113 I CA -0.395 60.665 61.300 -0.401 0.000 1.152 113 I CB -0.038 37.616 38.000 -0.577 0.000 1.151 113 I HN -0.127 nan 8.210 nan 0.000 0.410 114 H N 1.896 120.901 119.070 -0.108 0.000 2.512 114 H HA 0.541 5.098 4.556 0.001 0.000 0.276 114 H C 1.219 176.581 175.328 0.057 0.000 1.126 114 H CA 0.162 56.192 56.048 -0.030 0.000 1.060 114 H CB 0.581 30.259 29.762 -0.140 0.000 1.646 114 H HN 0.517 nan 8.280 nan 0.000 0.571 115 G N 0.981 109.802 108.800 0.034 0.000 2.641 115 G HA2 -0.313 3.647 3.960 0.001 0.000 0.254 115 G HA3 -0.313 3.647 3.960 0.001 0.000 0.254 115 G C -0.422 174.574 174.900 0.161 0.000 1.315 115 G CA -0.523 44.631 45.100 0.090 0.000 0.907 115 G HN 0.208 nan 8.290 nan 0.000 0.572 116 L N -0.744 120.527 121.223 0.079 0.000 2.334 116 L HA 0.679 5.019 4.340 0.001 0.000 0.277 116 L C -0.233 176.456 176.870 -0.303 0.000 1.075 116 L CA -0.444 54.450 54.840 0.090 0.000 0.804 116 L CB 1.176 43.295 42.059 0.099 0.000 1.174 116 L HN 0.574 nan 8.230 nan 0.000 0.438 117 W N 1.413 122.772 121.300 0.098 0.000 2.936 117 W HA 0.539 5.199 4.660 0.000 0.000 0.338 117 W C -0.438 176.157 176.519 0.127 0.000 1.121 117 W CA -0.495 56.908 57.345 0.098 0.000 1.209 117 W CB 1.628 31.151 29.460 0.106 0.000 1.420 117 W HN 0.434 nan 8.180 nan 0.000 0.516 118 E N 1.453 121.830 120.200 0.296 0.000 2.392 118 E HA 0.770 5.120 4.350 0.001 0.000 0.269 118 E C -1.376 175.382 176.600 0.263 0.000 0.924 118 E CA -1.028 55.523 56.400 0.252 0.000 0.784 118 E CB 2.581 32.380 29.700 0.166 0.000 1.292 118 E HN 0.240 nan 8.360 nan 0.000 0.447 119 N N -0.175 118.673 118.700 0.247 0.000 2.961 119 N HA 0.257 4.997 4.740 0.001 0.000 0.245 119 N C -2.154 173.471 175.510 0.193 0.000 1.404 119 N CA -0.477 52.700 53.050 0.213 0.000 0.880 119 N CB 2.046 40.649 38.487 0.195 0.000 1.461 119 N HN 0.749 nan 8.380 nan 0.000 0.510 120 E N -0.178 120.096 120.200 0.123 0.000 2.392 120 E HA 0.673 5.023 4.350 0.001 0.000 0.279 120 E C -1.699 174.902 176.600 0.001 0.000 0.964 120 E CA -0.865 55.541 56.400 0.010 0.000 0.777 120 E CB 2.134 31.769 29.700 -0.108 0.000 1.249 120 E HN 0.225 nan 8.360 nan 0.000 0.449 121 V N 0.643 120.534 119.914 -0.039 0.000 3.159 121 V HA 0.494 4.614 4.120 0.001 0.000 0.308 121 V C -1.150 174.942 176.094 -0.002 0.000 1.190 121 V CA -0.385 61.932 62.300 0.030 0.000 1.037 121 V CB 2.628 34.519 31.823 0.114 0.000 1.060 121 V HN 0.889 nan 8.190 nan 0.000 0.437 122 T N 4.940 119.527 114.554 0.055 0.000 2.771 122 T HA 0.446 4.797 4.350 0.001 0.000 0.291 122 T C -0.583 174.156 174.700 0.064 0.000 0.954 122 T CA 0.037 62.163 62.100 0.042 0.000 1.045 122 T CB 0.805 69.706 68.868 0.056 0.000 0.917 122 T HN 0.532 nan 8.240 nan 0.000 0.484 123 L N 5.566 126.763 121.223 -0.043 0.000 2.260 123 L HA 0.399 4.740 4.340 0.001 0.000 0.289 123 L C 0.236 177.078 176.870 -0.046 0.000 1.057 123 L CA -0.125 54.569 54.840 -0.243 0.000 0.811 123 L CB 0.118 41.968 42.059 -0.349 0.000 1.184 123 L HN 0.497 nan 8.230 nan 0.000 0.429 124 E N 0.000 120.233 120.200 0.054 0.000 2.725 124 E HA 0.000 4.350 4.350 0.001 0.000 0.291 124 E CA 0.000 56.457 56.400 0.095 0.000 0.976 124 E CB 0.000 29.789 29.700 0.148 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440