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 3d9y_1_B DATA FIRST_RESID 1 DATA SEQUENCE SWQAYVDTSL LGTGKIDRAA IVSRAGDSVW AASAGFNLSP QEIQGLAAGF DATA SEQUENCE QDPPSMFGTG IILAGQKYIT IRAEGRSIYG KLQKEGIICV ATKLCILVSH DATA SEQUENCE YPETTLPGEA AKITEALADY LVGVGY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.575 174.600 -0.041 0.000 1.055 1 S CA 0.000 58.117 58.200 -0.139 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 2 W N 0.849 122.257 121.300 0.181 0.000 2.363 2 W HA -0.050 4.610 4.660 0.000 0.000 0.296 2 W C 2.673 179.323 176.519 0.218 0.000 1.212 2 W CA 1.431 58.929 57.345 0.257 0.000 1.260 2 W CB -0.183 29.385 29.460 0.179 0.000 1.131 2 W HN 0.878 nan 8.180 nan 0.000 0.530 3 Q N 0.842 120.837 119.800 0.326 0.000 2.124 3 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 3 Q C 2.200 178.282 176.000 0.136 0.000 0.977 3 Q CA 2.201 58.130 55.803 0.210 0.000 0.850 3 Q CB -0.656 28.166 28.738 0.141 0.000 0.901 3 Q HN 0.182 nan 8.270 nan 0.000 0.429 4 A N -0.917 121.936 122.820 0.055 0.000 1.933 4 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 4 A C 1.752 179.295 177.584 -0.068 0.000 1.175 4 A CA 1.336 53.337 52.037 -0.059 0.000 0.628 4 A CB -0.891 17.999 19.000 -0.182 0.000 0.814 4 A HN 0.519 nan 8.150 nan 0.000 0.444 5 Y N -0.283 120.044 120.300 0.044 0.000 2.224 5 Y HA -0.178 4.371 4.550 -0.001 0.000 0.289 5 Y C 2.602 178.549 175.900 0.079 0.000 1.146 5 Y CA 1.577 59.716 58.100 0.065 0.000 1.182 5 Y CB -0.492 38.062 38.460 0.157 0.000 0.983 5 Y HN 0.114 nan 8.280 nan 0.000 0.524 6 V N -0.155 119.918 119.914 0.264 0.000 2.255 6 V HA -0.244 3.875 4.120 -0.001 0.000 0.243 6 V C 1.847 177.999 176.094 0.096 0.000 1.038 6 V CA 2.165 64.567 62.300 0.171 0.000 1.008 6 V CB -0.475 31.453 31.823 0.175 0.000 0.645 6 V HN 0.315 nan 8.190 nan 0.000 0.449 7 D N -0.560 119.886 120.400 0.075 0.000 2.149 7 D HA -0.077 4.562 4.640 -0.001 0.000 0.201 7 D C 2.157 178.463 176.300 0.010 0.000 0.972 7 D CA 1.683 55.706 54.000 0.037 0.000 0.835 7 D CB 0.029 40.848 40.800 0.032 0.000 0.966 7 D HN 0.422 nan 8.370 nan 0.000 0.476 8 T N -0.584 113.965 114.554 -0.008 0.000 3.044 8 T HA 0.033 4.382 4.350 -0.001 0.000 0.237 8 T C 2.155 176.835 174.700 -0.034 0.000 1.001 8 T CA 0.402 62.480 62.100 -0.037 0.000 1.160 8 T CB 0.039 68.861 68.868 -0.076 0.000 0.889 8 T HN -0.057 nan 8.240 nan 0.000 0.442 9 S N 1.500 117.182 115.700 -0.030 0.000 2.368 9 S HA 0.131 4.600 4.470 -0.001 0.000 0.224 9 S C 1.940 176.555 174.600 0.024 0.000 1.029 9 S CA 0.879 59.073 58.200 -0.010 0.000 0.988 9 S CB -0.277 62.946 63.200 0.039 0.000 0.838 9 S HN 0.239 nan 8.310 nan 0.000 0.462 10 L N -0.026 121.228 121.223 0.051 0.000 2.187 10 L HA 0.137 4.476 4.340 -0.001 0.000 0.197 10 L C 1.965 178.844 176.870 0.015 0.000 1.090 10 L CA 0.484 55.347 54.840 0.039 0.000 0.781 10 L CB -0.424 41.671 42.059 0.060 0.000 0.956 10 L HN 0.197 nan 8.230 nan 0.000 0.463 11 L N 0.205 121.437 121.223 0.015 0.000 2.201 11 L HA -0.045 4.295 4.340 -0.001 0.000 0.212 11 L C 2.413 179.281 176.870 -0.003 0.000 1.105 11 L CA 1.558 56.399 54.840 0.002 0.000 0.775 11 L CB -1.161 40.900 42.059 0.002 0.000 0.913 11 L HN 0.238 nan 8.230 nan 0.000 0.440 12 G N -1.594 107.203 108.800 -0.006 0.000 2.559 12 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 12 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 12 G C 1.591 176.482 174.900 -0.016 0.000 1.126 12 G CA 1.075 46.166 45.100 -0.014 0.000 0.778 12 G HN 0.469 nan 8.290 nan 0.000 0.543 13 T N -2.521 112.025 114.554 -0.014 0.000 3.035 13 T HA 0.250 4.600 4.350 -0.001 0.000 0.268 13 T C 2.160 176.851 174.700 -0.015 0.000 1.109 13 T CA 1.071 63.160 62.100 -0.017 0.000 1.119 13 T CB -0.257 68.600 68.868 -0.019 0.000 0.900 13 T HN 1.243 nan 8.240 nan 0.000 0.503 14 G N 1.425 110.219 108.800 -0.010 0.000 2.189 14 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.267 14 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.267 14 G C 0.792 175.690 174.900 -0.003 0.000 0.975 14 G CA 0.701 45.798 45.100 -0.006 0.000 0.644 14 G HN 0.601 nan 8.290 nan 0.000 0.537 15 K N -0.935 119.461 120.400 -0.007 0.000 2.391 15 K HA 0.430 4.749 4.320 -0.001 0.000 0.197 15 K C 0.596 177.203 176.600 0.012 0.000 1.087 15 K CA 0.117 56.398 56.287 -0.009 0.000 1.012 15 K CB 0.933 33.411 32.500 -0.037 0.000 0.925 15 K HN 0.415 nan 8.250 nan 0.000 0.547 16 I N 2.354 122.930 120.570 0.010 0.000 2.418 16 I HA 0.056 4.226 4.170 -0.001 0.000 0.287 16 I C 0.089 176.210 176.117 0.007 0.000 1.008 16 I CA -0.478 60.834 61.300 0.020 0.000 1.104 16 I CB 1.700 39.702 38.000 0.003 0.000 1.264 16 I HN 0.065 nan 8.210 nan 0.000 0.438 17 D N 5.387 125.798 120.400 0.018 0.000 2.355 17 D HA 0.057 4.696 4.640 -0.001 0.000 0.206 17 D C 0.446 176.690 176.300 -0.094 0.000 1.010 17 D CA 0.293 54.290 54.000 -0.006 0.000 0.875 17 D CB 0.502 41.325 40.800 0.038 0.000 0.966 17 D HN 0.387 nan 8.370 nan 0.000 0.512 18 R N -0.401 119.981 120.500 -0.196 0.000 2.698 18 R HA 0.804 5.144 4.340 -0.001 0.000 0.275 18 R C -1.259 174.726 176.300 -0.524 0.000 1.001 18 R CA -0.795 55.007 56.100 -0.497 0.000 0.896 18 R CB 2.700 32.390 30.300 -1.017 0.000 1.218 18 R HN 0.099 nan 8.270 nan 0.000 0.462 19 A N 0.919 123.512 122.820 -0.379 0.000 2.612 19 A HA 0.900 5.219 4.320 -0.001 0.000 0.293 19 A C -1.832 175.919 177.584 0.277 0.000 1.075 19 A CA -0.408 51.607 52.037 -0.036 0.000 0.680 19 A CB 2.007 21.020 19.000 0.021 0.000 1.279 19 A HN 0.806 nan 8.150 nan 0.000 0.411 20 A N 0.265 123.267 122.820 0.304 0.000 2.587 20 A HA 0.829 5.148 4.320 -0.001 0.000 0.293 20 A C -1.442 176.186 177.584 0.074 0.000 1.087 20 A CA -0.387 51.780 52.037 0.216 0.000 0.692 20 A CB 0.979 20.094 19.000 0.192 0.000 1.291 20 A HN 0.991 nan 8.150 nan 0.000 0.407 21 I N 1.591 122.158 120.570 -0.006 0.000 2.447 21 I HA 0.540 4.710 4.170 -0.001 0.000 0.287 21 I C -0.452 175.437 176.117 -0.379 0.000 1.023 21 I CA -0.970 60.226 61.300 -0.172 0.000 1.083 21 I CB 1.826 39.759 38.000 -0.112 0.000 1.245 21 I HN 0.606 nan 8.210 nan 0.000 0.434 22 V N 3.154 122.741 119.914 -0.545 0.000 2.864 22 V HA 0.573 4.692 4.120 -0.001 0.000 0.314 22 V C -0.009 175.455 176.094 -1.051 0.000 1.073 22 V CA -0.438 61.453 62.300 -0.682 0.000 0.956 22 V CB 2.063 33.666 31.823 -0.366 0.000 1.023 22 V HN 0.751 nan 8.190 nan 0.000 0.435 23 S N 3.330 118.329 115.700 -1.169 0.000 2.549 23 S HA 0.191 4.661 4.470 -0.001 0.000 0.286 23 S C 1.265 175.541 174.600 -0.540 0.000 1.314 23 S CA -0.179 57.412 58.200 -1.015 0.000 1.062 23 S CB 0.468 63.394 63.200 -0.456 0.000 0.865 23 S HN 0.902 nan 8.310 nan 0.000 0.498 24 R N 3.201 123.441 120.500 -0.433 0.000 2.159 24 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 24 R C 2.045 178.254 176.300 -0.152 0.000 1.131 24 R CA 1.575 57.513 56.100 -0.270 0.000 0.982 24 R CB -1.138 29.043 30.300 -0.198 0.000 0.868 24 R HN 0.782 nan 8.270 nan 0.000 0.453 25 A N -0.727 122.023 122.820 -0.117 0.000 2.167 25 A HA 0.136 4.455 4.320 -0.001 0.000 0.214 25 A C 1.299 178.847 177.584 -0.060 0.000 1.151 25 A CA 1.051 53.054 52.037 -0.056 0.000 0.735 25 A CB -0.118 18.872 19.000 -0.018 0.000 0.802 25 A HN 0.435 nan 8.150 nan 0.000 0.467 26 G N 0.205 108.941 108.800 -0.106 0.000 2.160 26 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 26 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 26 G C 0.361 175.219 174.900 -0.070 0.000 1.022 26 G CA 0.737 45.782 45.100 -0.091 0.000 0.741 26 G HN 0.787 nan 8.290 nan 0.000 0.508 27 D N -0.927 119.435 120.400 -0.064 0.000 2.388 27 D HA 0.187 4.826 4.640 -0.001 0.000 0.208 27 D C 1.034 177.328 176.300 -0.010 0.000 1.035 27 D CA 1.020 55.008 54.000 -0.020 0.000 0.875 27 D CB 0.245 41.053 40.800 0.014 0.000 0.984 27 D HN 1.097 nan 8.370 nan 0.000 0.508 28 S N -0.581 115.093 115.700 -0.042 0.000 2.567 28 S HA 0.459 4.928 4.470 -0.001 0.000 0.270 28 S C -1.172 173.358 174.600 -0.117 0.000 1.152 28 S CA -0.916 57.281 58.200 -0.005 0.000 0.835 28 S CB 2.037 65.324 63.200 0.144 0.000 1.115 28 S HN -0.068 nan 8.310 nan 0.000 0.459 29 V N 2.809 122.700 119.914 -0.038 0.000 2.370 29 V HA 0.299 4.419 4.120 -0.001 0.000 0.279 29 V C 0.193 176.364 176.094 0.127 0.000 1.029 29 V CA -0.477 61.782 62.300 -0.068 0.000 0.870 29 V CB 0.747 32.542 31.823 -0.047 0.000 0.984 29 V HN 1.015 nan 8.190 nan 0.000 0.451 30 W N 3.076 124.284 121.300 -0.154 0.000 2.576 30 W HA 0.517 5.175 4.660 -0.004 0.000 0.270 30 W C 0.810 177.317 176.519 -0.021 0.000 1.255 30 W CA 0.310 57.555 57.345 -0.167 0.000 1.314 30 W CB -0.141 29.020 29.460 -0.497 0.000 1.101 30 W HN 0.651 nan 8.180 nan 0.000 0.595 31 A N -0.889 122.063 122.820 0.220 0.000 2.605 31 A HA 0.777 5.097 4.320 -0.001 0.000 0.294 31 A C -1.532 176.146 177.584 0.157 0.000 1.062 31 A CA -0.144 52.019 52.037 0.209 0.000 0.682 31 A CB 0.680 19.858 19.000 0.296 0.000 1.278 31 A HN 0.206 nan 8.150 nan 0.000 0.410 32 A N 0.502 123.415 122.820 0.155 0.000 2.594 32 A HA 0.845 5.165 4.320 -0.001 0.000 0.295 32 A C 0.020 177.709 177.584 0.175 0.000 1.071 32 A CA 0.188 52.336 52.037 0.185 0.000 0.685 32 A CB 0.883 19.973 19.000 0.151 0.000 1.285 32 A HN 2.344 nan 8.150 nan 0.000 0.405 33 S N 1.001 116.821 115.700 0.200 0.000 2.593 33 S HA 0.583 5.052 4.470 -0.001 0.000 0.269 33 S C 0.660 175.342 174.600 0.136 0.000 1.334 33 S CA 0.042 58.318 58.200 0.127 0.000 1.015 33 S CB 0.924 64.156 63.200 0.053 0.000 0.912 33 S HN 2.201 nan 8.310 nan 0.000 0.541 34 A N 1.087 123.959 122.820 0.086 0.000 2.545 34 A HA 0.481 4.801 4.320 -0.001 0.000 0.253 34 A C 1.587 179.224 177.584 0.089 0.000 1.074 34 A CA 0.108 52.190 52.037 0.074 0.000 0.760 34 A CB -1.652 17.376 19.000 0.047 0.000 1.005 34 A HN 2.433 nan 8.150 nan 0.000 0.506 35 G N 1.238 110.092 108.800 0.091 0.000 2.184 35 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.264 35 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.264 35 G C 0.049 175.041 174.900 0.154 0.000 0.975 35 G CA 0.519 45.672 45.100 0.089 0.000 0.642 35 G HN 1.382 nan 8.290 nan 0.000 0.536 36 F N 2.885 122.829 119.950 -0.011 0.000 2.451 36 F HA 0.497 5.026 4.527 0.003 0.000 0.356 36 F C -0.068 175.727 175.800 -0.009 0.000 1.178 36 F CA -2.113 55.876 58.000 -0.018 0.000 1.210 36 F CB 0.015 39.006 39.000 -0.015 0.000 1.504 36 F HN 0.009 nan 8.300 nan 0.000 0.598 37 N N 7.359 125.958 118.700 -0.167 0.000 2.485 37 N HA 0.274 5.013 4.740 -0.001 0.000 0.243 37 N C -0.779 174.562 175.510 -0.282 0.000 0.987 37 N CA -0.256 52.687 53.050 -0.179 0.000 0.940 37 N CB 1.635 40.077 38.487 -0.076 0.000 1.122 37 N HN 0.492 nan 8.380 nan 0.000 0.509 38 L N 1.447 122.478 121.223 -0.320 0.000 2.292 38 L HA 0.311 4.651 4.340 -0.001 0.000 0.284 38 L C 1.166 177.943 176.870 -0.154 0.000 1.065 38 L CA -0.645 54.030 54.840 -0.276 0.000 0.806 38 L CB 0.913 42.790 42.059 -0.303 0.000 1.175 38 L HN 0.436 nan 8.230 nan 0.000 0.431 39 S N 2.465 118.095 115.700 -0.116 0.000 2.632 39 S HA 0.338 4.808 4.470 -0.001 0.000 0.267 39 S C -1.894 172.667 174.600 -0.065 0.000 1.276 39 S CA -1.170 56.985 58.200 -0.076 0.000 0.998 39 S CB 1.328 64.493 63.200 -0.058 0.000 0.953 39 S HN 0.388 nan 8.310 nan 0.000 0.547 40 P HA -0.142 nan 4.420 nan 0.000 0.216 40 P C 1.299 178.576 177.300 -0.037 0.000 1.153 40 P CA 1.425 64.501 63.100 -0.040 0.000 0.858 40 P CB -0.029 31.655 31.700 -0.027 0.000 0.789 41 Q N -0.436 119.344 119.800 -0.033 0.000 2.079 41 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 41 Q C 2.142 178.123 176.000 -0.032 0.000 0.974 41 Q CA 1.435 57.221 55.803 -0.028 0.000 0.840 41 Q CB -0.693 28.031 28.738 -0.024 0.000 0.898 41 Q HN 0.399 nan 8.270 nan 0.000 0.430 42 E N 0.376 120.551 120.200 -0.041 0.000 2.051 42 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 42 E C 2.043 178.615 176.600 -0.046 0.000 0.991 42 E CA 1.391 57.765 56.400 -0.043 0.000 0.799 42 E CB -0.312 29.352 29.700 -0.060 0.000 0.748 42 E HN 0.578 nan 8.360 nan 0.000 0.449 43 I N -0.734 119.799 120.570 -0.061 0.000 2.394 43 I HA -0.215 3.954 4.170 -0.001 0.000 0.251 43 I C 2.550 178.640 176.117 -0.045 0.000 1.136 43 I CA 1.111 62.371 61.300 -0.066 0.000 1.425 43 I CB -0.323 37.618 38.000 -0.099 0.000 1.079 43 I HN 0.017 nan 8.210 nan 0.000 0.425 44 Q N 2.181 121.958 119.800 -0.038 0.000 2.061 44 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 44 Q C 2.221 178.213 176.000 -0.014 0.000 0.984 44 Q CA 2.522 58.311 55.803 -0.024 0.000 0.846 44 Q CB -0.567 28.158 28.738 -0.021 0.000 0.902 44 Q HN 0.642 nan 8.270 nan 0.000 0.421 45 G N 1.242 110.032 108.800 -0.017 0.000 2.408 45 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 45 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 45 G C 1.466 176.357 174.900 -0.014 0.000 1.150 45 G CA 0.820 45.910 45.100 -0.016 0.000 0.776 45 G HN 0.383 nan 8.290 nan 0.000 0.542 46 L N 1.405 122.627 121.223 -0.002 0.000 2.027 46 L HA 0.177 4.517 4.340 -0.001 0.000 0.206 46 L C 3.099 180.044 176.870 0.125 0.000 1.074 46 L CA 2.154 57.014 54.840 0.033 0.000 0.745 46 L CB -0.828 41.268 42.059 0.062 0.000 0.898 46 L HN 0.229 nan 8.230 nan 0.000 0.433 47 A N -0.478 122.400 122.820 0.097 0.000 1.908 47 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 47 A C 2.438 180.085 177.584 0.106 0.000 1.181 47 A CA 2.043 54.147 52.037 0.111 0.000 0.627 47 A CB -1.224 17.782 19.000 0.009 0.000 0.818 47 A HN 0.587 nan 8.150 nan 0.000 0.445 48 A N -0.589 122.257 122.820 0.044 0.000 1.933 48 A HA 0.149 4.469 4.320 -0.001 0.000 0.218 48 A C 2.406 179.994 177.584 0.006 0.000 1.175 48 A CA 1.838 53.889 52.037 0.022 0.000 0.628 48 A CB -1.356 17.645 19.000 0.001 0.000 0.814 48 A HN 0.751 nan 8.150 nan 0.000 0.444 49 G N -1.071 107.708 108.800 -0.035 0.000 2.440 49 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 49 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 49 G C 1.287 176.078 174.900 -0.181 0.000 1.154 49 G CA 1.111 46.124 45.100 -0.144 0.000 0.767 49 G HN 0.443 nan 8.290 nan 0.000 0.552 50 F N 0.915 120.841 119.950 -0.040 0.000 2.365 50 F HA -0.002 4.524 4.527 -0.002 0.000 0.300 50 F C 2.907 178.691 175.800 -0.025 0.000 1.090 50 F CA 0.974 58.952 58.000 -0.036 0.000 1.408 50 F CB 0.116 39.090 39.000 -0.044 0.000 1.060 50 F HN 0.108 nan 8.300 nan 0.000 0.534 51 Q N -0.651 119.219 119.800 0.117 0.000 2.297 51 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 51 Q C 0.104 176.124 176.000 0.035 0.000 0.962 51 Q CA 1.130 56.972 55.803 0.066 0.000 0.879 51 Q CB -0.153 28.611 28.738 0.044 0.000 0.947 51 Q HN 0.320 nan 8.270 nan 0.000 0.462 52 D N -1.248 119.156 120.400 0.007 0.000 2.823 52 D HA 0.185 4.825 4.640 -0.001 0.000 0.255 52 D C -2.218 174.060 176.300 -0.035 0.000 1.257 52 D CA -1.718 52.279 54.000 -0.004 0.000 0.803 52 D CB 0.963 41.763 40.800 -0.000 0.000 1.384 52 D HN -0.221 nan 8.370 nan 0.000 0.541 53 P HA -0.103 nan 4.420 nan 0.000 0.216 53 P C -1.564 175.701 177.300 -0.059 0.000 1.154 53 P CA 1.175 64.199 63.100 -0.127 0.000 0.865 53 P CB -0.448 31.186 31.700 -0.110 0.000 0.789 54 P HA -0.154 nan 4.420 nan 0.000 0.221 54 P C 1.594 178.991 177.300 0.162 0.000 1.145 54 P CA 1.746 64.950 63.100 0.174 0.000 0.795 54 P CB -0.736 31.030 31.700 0.110 0.000 0.775 55 S N -1.624 114.105 115.700 0.048 0.000 2.442 55 S HA -0.141 4.328 4.470 -0.001 0.000 0.236 55 S C 1.785 176.385 174.600 -0.001 0.000 1.007 55 S CA 1.019 59.236 58.200 0.028 0.000 0.965 55 S CB -1.097 62.099 63.200 -0.005 0.000 0.773 55 S HN -0.029 nan 8.310 nan 0.000 0.504 56 M N 0.288 119.838 119.600 -0.083 0.000 2.460 56 M HA 0.152 4.632 4.480 -0.001 0.000 0.263 56 M C 1.402 177.582 176.300 -0.201 0.000 1.071 56 M CA 0.674 55.863 55.300 -0.184 0.000 1.096 56 M CB -1.485 30.923 32.600 -0.321 0.000 1.408 56 M HN 0.328 nan 8.290 nan 0.000 0.463 57 F N 0.481 120.407 119.950 -0.039 0.000 2.134 57 F HA -0.072 4.455 4.527 0.000 0.000 0.299 57 F C 2.601 178.392 175.800 -0.014 0.000 1.097 57 F CA 1.567 59.554 58.000 -0.022 0.000 1.264 57 F CB -1.251 37.736 39.000 -0.023 0.000 1.001 57 F HN 0.231 nan 8.300 nan 0.000 0.479 58 G N -0.961 107.927 108.800 0.146 0.000 2.408 58 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 58 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 58 G C 1.670 176.593 174.900 0.038 0.000 1.150 58 G CA 1.408 46.555 45.100 0.079 0.000 0.776 58 G HN 0.416 nan 8.290 nan 0.000 0.542 59 T N -2.189 112.373 114.554 0.012 0.000 3.044 59 T HA 0.418 4.767 4.350 -0.001 0.000 0.255 59 T C 1.500 176.195 174.700 -0.007 0.000 1.073 59 T CA 1.007 63.105 62.100 -0.004 0.000 1.125 59 T CB -0.031 68.824 68.868 -0.021 0.000 0.908 59 T HN 1.470 nan 8.240 nan 0.000 0.480 60 G N 1.373 110.160 108.800 -0.021 0.000 2.796 60 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.226 60 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.226 60 G C -0.674 174.213 174.900 -0.022 0.000 1.381 60 G CA -0.355 44.734 45.100 -0.018 0.000 0.867 60 G HN 0.694 nan 8.290 nan 0.000 0.552 61 I N 0.371 120.962 120.570 0.035 0.000 2.382 61 I HA 0.440 4.609 4.170 -0.001 0.000 0.285 61 I C 0.186 176.393 176.117 0.150 0.000 1.007 61 I CA -0.503 60.827 61.300 0.050 0.000 1.142 61 I CB 1.431 39.450 38.000 0.032 0.000 1.289 61 I HN 0.368 nan 8.210 nan 0.000 0.453 62 I N 7.536 128.156 120.570 0.084 0.000 2.328 62 I HA 0.399 4.568 4.170 -0.001 0.000 0.287 62 I C -1.001 175.164 176.117 0.080 0.000 1.012 62 I CA -0.488 60.864 61.300 0.087 0.000 1.195 62 I CB 0.961 38.978 38.000 0.028 0.000 1.350 62 I HN 0.261 nan 8.210 nan 0.000 0.464 63 L N 5.338 126.649 121.223 0.147 0.000 2.455 63 L HA 0.530 4.869 4.340 -0.001 0.000 0.264 63 L C 0.455 177.376 176.870 0.085 0.000 0.968 63 L CA -0.796 54.095 54.840 0.084 0.000 0.827 63 L CB 1.649 43.774 42.059 0.110 0.000 1.317 63 L HN 0.720 nan 8.230 nan 0.000 0.407 64 A N 2.793 125.573 122.820 -0.068 0.000 2.745 64 A HA 0.116 4.436 4.320 -0.001 0.000 0.296 64 A C 1.458 179.042 177.584 0.000 0.000 1.500 64 A CA 1.820 53.812 52.037 -0.074 0.000 0.766 64 A CB -1.918 17.055 19.000 -0.045 0.000 1.030 64 A HN 2.300 nan 8.150 nan 0.000 0.489 65 G N -2.703 106.093 108.800 -0.008 0.000 2.179 65 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 65 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 65 G C -0.037 174.854 174.900 -0.016 0.000 0.977 65 G CA 1.042 46.135 45.100 -0.012 0.000 0.641 65 G HN 1.486 nan 8.290 nan 0.000 0.533 66 Q N -0.630 119.168 119.800 -0.003 0.000 2.413 66 Q HA 0.599 4.939 4.340 -0.001 0.000 0.276 66 Q C -0.501 175.451 176.000 -0.079 0.000 1.099 66 Q CA -0.880 54.872 55.803 -0.084 0.000 0.814 66 Q CB 2.171 30.803 28.738 -0.176 0.000 1.379 66 Q HN 0.203 nan 8.270 nan 0.000 0.436 67 K N 1.878 122.188 120.400 -0.150 0.000 2.235 67 K HA 0.335 4.655 4.320 -0.001 0.000 0.266 67 K C -1.536 174.936 176.600 -0.212 0.000 0.980 67 K CA -0.314 55.926 56.287 -0.079 0.000 0.849 67 K CB 0.684 33.159 32.500 -0.042 0.000 1.098 67 K HN 0.501 nan 8.250 nan 0.000 0.445 68 Y N 2.421 122.720 120.300 -0.002 0.000 2.323 68 Y HA 0.231 4.780 4.550 -0.002 0.000 0.331 68 Y C 0.536 176.428 175.900 -0.014 0.000 1.092 68 Y CA -0.966 57.131 58.100 -0.004 0.000 1.150 68 Y CB 1.265 39.724 38.460 -0.001 0.000 1.200 68 Y HN 0.236 nan 8.280 nan 0.000 0.472 69 I N 2.302 122.940 120.570 0.112 0.000 2.517 69 I HA -0.002 4.168 4.170 -0.001 0.000 0.285 69 I C 0.390 176.553 176.117 0.076 0.000 1.106 69 I CA -0.677 60.671 61.300 0.080 0.000 1.402 69 I CB -0.123 37.921 38.000 0.074 0.000 1.399 69 I HN 0.661 nan 8.210 nan 0.000 0.535 70 T N 7.399 121.948 114.554 -0.008 0.000 2.834 70 T HA 0.301 4.650 4.350 -0.001 0.000 0.298 70 T C 1.245 175.915 174.700 -0.050 0.000 0.966 70 T CA 0.055 62.049 62.100 -0.177 0.000 1.141 70 T CB 0.176 68.706 68.868 -0.563 0.000 0.905 70 T HN 0.734 nan 8.240 nan 0.000 0.535 71 I N -0.015 120.565 120.570 0.016 0.000 4.327 71 I HA 0.509 4.678 4.170 -0.001 0.000 0.331 71 I C 0.497 176.742 176.117 0.213 0.000 1.348 71 I CA -0.502 60.923 61.300 0.207 0.000 1.152 71 I CB 0.524 38.635 38.000 0.185 0.000 1.151 71 I HN 0.313 nan 8.210 nan 0.000 0.410 72 R N 1.902 122.406 120.500 0.007 0.000 2.535 72 R HA 0.762 5.102 4.340 -0.001 0.000 0.274 72 R C -1.963 174.175 176.300 -0.270 0.000 1.090 72 R CA -0.264 55.800 56.100 -0.060 0.000 0.930 72 R CB 2.264 32.371 30.300 -0.321 0.000 1.223 72 R HN 0.204 nan 8.270 nan 0.000 0.441 73 A N 4.026 126.766 122.820 -0.134 0.000 2.741 73 A HA 0.355 4.675 4.320 -0.001 0.000 0.298 73 A C -1.424 176.144 177.584 -0.027 0.000 1.153 73 A CA -0.533 51.377 52.037 -0.212 0.000 0.816 73 A CB 1.107 19.843 19.000 -0.441 0.000 1.396 73 A HN 0.620 nan 8.150 nan 0.000 0.407 74 E N 1.530 121.689 120.200 -0.067 0.000 2.363 74 E HA 0.531 4.881 4.350 -0.001 0.000 0.281 74 E C 0.619 177.216 176.600 -0.005 0.000 0.953 74 E CA 0.533 56.925 56.400 -0.014 0.000 0.778 74 E CB 1.742 31.442 29.700 -0.001 0.000 1.220 74 E HN 1.958 nan 8.360 nan 0.000 0.431 75 G N 5.527 114.343 108.800 0.027 0.000 2.602 75 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.310 75 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.310 75 G C 0.518 175.493 174.900 0.124 0.000 1.183 75 G CA 0.881 46.015 45.100 0.057 0.000 0.979 75 G HN 0.689 nan 8.290 nan 0.000 0.545 76 R N -0.105 120.476 120.500 0.135 0.000 2.468 76 R HA 0.597 4.936 4.340 -0.001 0.000 0.280 76 R C 0.055 176.562 176.300 0.346 0.000 0.963 76 R CA 0.645 56.879 56.100 0.222 0.000 1.083 76 R CB 0.332 30.689 30.300 0.094 0.000 1.200 76 R HN 0.346 nan 8.270 nan 0.000 0.541 77 S N 1.266 117.092 115.700 0.210 0.000 2.605 77 S HA 0.528 4.997 4.470 -0.001 0.000 0.308 77 S C -0.738 173.812 174.600 -0.083 0.000 1.113 77 S CA -0.619 57.647 58.200 0.110 0.000 1.049 77 S CB 1.577 64.704 63.200 -0.121 0.000 1.001 77 S HN 0.204 nan 8.310 nan 0.000 0.480 78 I N 4.224 124.805 120.570 0.018 0.000 2.468 78 I HA 0.388 4.558 4.170 -0.001 0.000 0.284 78 I C -1.512 174.707 176.117 0.169 0.000 1.038 78 I CA -0.629 60.583 61.300 -0.146 0.000 1.083 78 I CB 1.150 38.888 38.000 -0.438 0.000 1.223 78 I HN 0.484 nan 8.210 nan 0.000 0.443 79 Y N 3.687 123.928 120.300 -0.099 0.000 2.468 79 Y HA 0.850 5.399 4.550 -0.001 0.000 0.342 79 Y C 0.560 176.420 175.900 -0.067 0.000 1.021 79 Y CA -1.879 56.192 58.100 -0.047 0.000 1.079 79 Y CB 2.144 40.610 38.460 0.010 0.000 1.226 79 Y HN 0.526 nan 8.280 nan 0.000 0.460 80 G N 1.400 110.271 108.800 0.119 0.000 2.672 80 G HA2 0.633 4.592 3.960 -0.001 0.000 0.292 80 G HA3 0.633 4.592 3.960 -0.001 0.000 0.292 80 G C -1.788 173.204 174.900 0.154 0.000 1.375 80 G CA -0.968 44.195 45.100 0.106 0.000 0.890 80 G HN 0.369 nan 8.290 nan 0.000 0.476 81 K N -0.498 120.030 120.400 0.214 0.000 2.422 81 K HA 0.732 5.051 4.320 -0.001 0.000 0.251 81 K C -1.750 174.956 176.600 0.177 0.000 0.933 81 K CA -0.681 55.718 56.287 0.187 0.000 0.798 81 K CB 2.050 34.631 32.500 0.135 0.000 1.238 81 K HN 0.353 nan 8.250 nan 0.000 0.428 82 L N 4.585 125.873 121.223 0.108 0.000 2.471 82 L HA 0.354 4.694 4.340 -0.001 0.000 0.263 82 L C -0.233 176.624 176.870 -0.022 0.000 0.985 82 L CA 0.550 55.363 54.840 -0.045 0.000 0.868 82 L CB 0.634 42.522 42.059 -0.287 0.000 1.203 82 L HN 0.954 nan 8.230 nan 0.000 0.429 83 Q N 2.103 121.897 119.800 -0.010 0.000 2.015 83 Q HA -0.371 3.969 4.340 -0.001 0.000 0.393 83 Q C 0.376 176.388 176.000 0.020 0.000 0.701 83 Q CA 2.483 58.288 55.803 0.004 0.000 0.921 83 Q CB -0.662 28.073 28.738 -0.006 0.000 2.909 83 Q HN 0.574 nan 8.270 nan 0.000 0.814 84 K N 1.224 121.635 120.400 0.018 0.000 2.404 84 K HA 0.180 4.500 4.320 -0.001 0.000 0.194 84 K C -0.126 176.483 176.600 0.016 0.000 1.023 84 K CA 0.403 56.711 56.287 0.035 0.000 1.094 84 K CB 0.374 32.897 32.500 0.038 0.000 0.841 84 K HN 0.223 nan 8.250 nan 0.000 0.523 85 E N -0.879 119.284 120.200 -0.061 0.000 2.254 85 E HA 0.604 4.953 4.350 -0.001 0.000 0.258 85 E C 0.041 176.356 176.600 -0.475 0.000 1.033 85 E CA -0.905 55.319 56.400 -0.293 0.000 0.893 85 E CB 1.596 31.200 29.700 -0.160 0.000 1.204 85 E HN 0.169 nan 8.360 nan 0.000 0.425 86 G N -0.134 107.933 108.800 -1.222 0.000 2.600 86 G HA2 0.560 4.519 3.960 -0.001 0.000 0.293 86 G HA3 0.560 4.519 3.960 -0.001 0.000 0.293 86 G C -1.914 172.416 174.900 -0.951 0.000 1.408 86 G CA -0.524 44.031 45.100 -0.908 0.000 0.782 86 G HN 0.324 nan 8.290 nan 0.000 0.482 87 I N -0.097 120.178 120.570 -0.492 0.000 2.619 87 I HA 0.626 4.796 4.170 -0.001 0.000 0.292 87 I C -1.315 174.719 176.117 -0.138 0.000 1.100 87 I CA -1.005 60.051 61.300 -0.408 0.000 1.043 87 I CB 2.001 39.536 38.000 -0.776 0.000 1.239 87 I HN 0.302 nan 8.210 nan 0.000 0.420 88 I N 6.995 127.514 120.570 -0.085 0.000 2.410 88 I HA 0.352 4.521 4.170 -0.001 0.000 0.286 88 I C -0.971 175.173 176.117 0.045 0.000 1.009 88 I CA -0.458 60.776 61.300 -0.110 0.000 1.111 88 I CB 1.172 39.014 38.000 -0.262 0.000 1.262 88 I HN 0.495 nan 8.210 nan 0.000 0.443 89 C N 6.349 125.769 119.300 0.199 0.000 2.345 89 C HA 0.784 5.243 4.460 -0.001 0.000 0.323 89 C C 0.299 175.529 174.990 0.400 0.000 1.276 89 C CA -0.707 58.477 59.018 0.276 0.000 1.543 89 C CB 1.479 29.424 27.740 0.341 0.000 2.211 89 C HN 0.511 nan 8.230 nan 0.000 0.493 90 V N 2.696 122.734 119.914 0.207 0.000 2.638 90 V HA 0.763 4.883 4.120 -0.001 0.000 0.306 90 V C 0.154 176.143 176.094 -0.174 0.000 1.052 90 V CA -0.378 61.994 62.300 0.120 0.000 0.885 90 V CB 1.709 33.603 31.823 0.118 0.000 0.999 90 V HN 1.042 nan 8.190 nan 0.000 0.424 91 A N 3.176 125.789 122.820 -0.346 0.000 2.301 91 A HA 0.847 5.167 4.320 -0.001 0.000 0.312 91 A C 0.440 177.892 177.584 -0.221 0.000 1.182 91 A CA 0.110 51.824 52.037 -0.538 0.000 0.826 91 A CB 1.006 19.499 19.000 -0.845 0.000 1.134 91 A HN 1.039 nan 8.150 nan 0.000 0.501 92 T N -0.193 114.251 114.554 -0.183 0.000 2.864 92 T HA 0.401 4.750 4.350 -0.001 0.000 0.276 92 T C 1.045 175.711 174.700 -0.057 0.000 1.006 92 T CA -0.248 61.815 62.100 -0.062 0.000 0.970 92 T CB 0.537 69.410 68.868 0.009 0.000 1.420 92 T HN 0.488 nan 8.240 nan 0.000 0.601 93 K N -0.383 120.025 120.400 0.013 0.000 2.057 93 K HA 0.141 4.461 4.320 -0.001 0.000 0.207 93 K C 1.838 178.449 176.600 0.019 0.000 1.049 93 K CA 1.436 57.736 56.287 0.022 0.000 0.931 93 K CB -0.318 32.214 32.500 0.053 0.000 0.714 93 K HN 0.434 nan 8.250 nan 0.000 0.440 94 L N -0.811 120.447 121.223 0.059 0.000 2.749 94 L HA 0.188 4.527 4.340 -0.001 0.000 0.242 94 L C 0.715 177.517 176.870 -0.114 0.000 1.103 94 L CA -0.503 54.392 54.840 0.092 0.000 0.906 94 L CB 0.936 43.193 42.059 0.330 0.000 1.228 94 L HN 0.259 nan 8.230 nan 0.000 0.517 95 C N -1.376 117.782 119.300 -0.238 0.000 3.213 95 C HA 0.729 5.189 4.460 -0.001 0.000 0.319 95 C C -0.615 174.102 174.990 -0.456 0.000 1.386 95 C CA -1.171 57.517 59.018 -0.550 0.000 1.494 95 C CB 1.449 28.745 27.740 -0.740 0.000 1.905 95 C HN 0.095 nan 8.230 nan 0.000 0.456 96 I N 1.742 122.008 120.570 -0.506 0.000 2.466 96 I HA 0.427 4.597 4.170 -0.001 0.000 0.289 96 I C -0.607 175.345 176.117 -0.275 0.000 1.026 96 I CA -0.466 60.581 61.300 -0.421 0.000 1.078 96 I CB 1.629 39.371 38.000 -0.430 0.000 1.249 96 I HN 0.555 nan 8.210 nan 0.000 0.429 97 L N 6.637 127.761 121.223 -0.164 0.000 2.292 97 L HA 0.510 4.850 4.340 -0.001 0.000 0.284 97 L C -0.580 176.293 176.870 0.006 0.000 1.065 97 L CA -0.788 54.016 54.840 -0.060 0.000 0.806 97 L CB 1.345 43.396 42.059 -0.013 0.000 1.175 97 L HN 0.285 nan 8.230 nan 0.000 0.431 98 V N 2.360 122.302 119.914 0.046 0.000 2.376 98 V HA 0.320 4.440 4.120 -0.001 0.000 0.287 98 V C -0.164 175.994 176.094 0.108 0.000 1.015 98 V CA -0.308 62.053 62.300 0.102 0.000 0.834 98 V CB 1.539 33.456 31.823 0.157 0.000 1.001 98 V HN 0.773 nan 8.190 nan 0.000 0.428 99 S N 3.057 118.787 115.700 0.050 0.000 2.498 99 S HA 0.521 4.991 4.470 -0.001 0.000 0.317 99 S C -0.690 173.903 174.600 -0.013 0.000 1.090 99 S CA -0.468 57.738 58.200 0.010 0.000 1.089 99 S CB 0.868 64.071 63.200 0.005 0.000 0.997 99 S HN 0.866 nan 8.310 nan 0.000 0.470 100 H N 2.445 121.404 119.070 -0.184 0.000 2.467 100 H HA 0.570 5.127 4.556 0.001 0.000 0.331 100 H C -0.965 174.305 175.328 -0.096 0.000 1.120 100 H CA -0.503 55.412 56.048 -0.222 0.000 1.270 100 H CB 0.513 30.064 29.762 -0.351 0.000 1.466 100 H HN 0.677 nan 8.280 nan 0.000 0.504 101 Y N 3.289 123.246 120.300 -0.572 0.000 2.462 101 Y HA 0.611 5.161 4.550 0.000 0.000 0.346 101 Y C -3.137 172.565 175.900 -0.330 0.000 0.976 101 Y CA -3.308 54.603 58.100 -0.315 0.000 1.044 101 Y CB 1.094 39.424 38.460 -0.217 0.000 1.230 101 Y HN 0.438 nan 8.280 nan 0.000 0.455 102 P HA 0.119 nan 4.420 nan 0.000 0.279 102 P C 0.007 177.368 177.300 0.102 0.000 1.276 102 P CA -0.267 62.857 63.100 0.041 0.000 0.801 102 P CB 1.350 33.097 31.700 0.078 0.000 1.127 103 E N -1.049 119.191 120.200 0.068 0.000 2.265 103 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 103 E C 1.472 178.118 176.600 0.076 0.000 0.996 103 E CA 1.587 58.033 56.400 0.076 0.000 0.832 103 E CB -1.001 28.727 29.700 0.048 0.000 0.756 103 E HN 0.410 nan 8.360 nan 0.000 0.491 104 T N 0.163 114.755 114.554 0.064 0.000 3.035 104 T HA -0.097 4.253 4.350 -0.001 0.000 0.268 104 T C 0.904 175.623 174.700 0.032 0.000 1.109 104 T CA 1.221 63.346 62.100 0.042 0.000 1.119 104 T CB -0.244 68.642 68.868 0.031 0.000 0.900 104 T HN 0.308 nan 8.240 nan 0.000 0.503 105 T N 0.733 115.318 114.554 0.051 0.000 2.859 105 T HA 0.557 4.907 4.350 -0.001 0.000 0.281 105 T C -0.287 174.353 174.700 -0.100 0.000 1.005 105 T CA -0.964 61.122 62.100 -0.023 0.000 1.025 105 T CB 0.866 69.709 68.868 -0.042 0.000 0.977 105 T HN 0.232 nan 8.240 nan 0.000 0.458 106 L N 6.070 127.208 121.223 -0.141 0.000 2.410 106 L HA 0.239 4.579 4.340 -0.001 0.000 0.273 106 L C -1.265 175.385 176.870 -0.366 0.000 1.144 106 L CA -1.802 52.935 54.840 -0.172 0.000 0.863 106 L CB 1.039 43.030 42.059 -0.114 0.000 1.140 106 L HN 0.609 nan 8.230 nan 0.000 0.463 107 P HA -0.187 nan 4.420 nan 0.000 0.217 107 P C 1.446 178.492 177.300 -0.423 0.000 1.151 107 P CA 1.384 64.103 63.100 -0.636 0.000 0.849 107 P CB 0.179 31.741 31.700 -0.231 0.000 0.787 108 G N 0.426 109.090 108.800 -0.226 0.000 2.450 108 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.220 108 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.220 108 G C 1.439 176.245 174.900 -0.157 0.000 1.130 108 G CA 0.957 45.973 45.100 -0.140 0.000 0.760 108 G HN 0.449 nan 8.290 nan 0.000 0.557 109 E N 0.471 120.555 120.200 -0.193 0.000 2.076 109 E HA 0.199 4.548 4.350 -0.001 0.000 0.190 109 E C 2.635 179.121 176.600 -0.190 0.000 0.979 109 E CA 0.745 57.051 56.400 -0.155 0.000 0.807 109 E CB -0.452 29.174 29.700 -0.123 0.000 0.761 109 E HN 0.266 nan 8.360 nan 0.000 0.454 110 A N 2.092 124.724 122.820 -0.312 0.000 1.908 110 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 110 A C 2.536 179.969 177.584 -0.251 0.000 1.181 110 A CA 2.106 53.966 52.037 -0.295 0.000 0.627 110 A CB -0.842 17.869 19.000 -0.481 0.000 0.818 110 A HN 0.420 nan 8.150 nan 0.000 0.445 111 A N -0.023 122.605 122.820 -0.321 0.000 1.877 111 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 111 A C 2.081 179.606 177.584 -0.099 0.000 1.186 111 A CA 2.389 54.252 52.037 -0.290 0.000 0.620 111 A CB -0.476 18.338 19.000 -0.310 0.000 0.822 111 A HN 0.507 nan 8.150 nan 0.000 0.443 112 K N 0.151 120.507 120.400 -0.073 0.000 2.063 112 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 112 K C 1.610 178.201 176.600 -0.015 0.000 1.048 112 K CA 1.805 58.079 56.287 -0.022 0.000 0.928 112 K CB -0.526 31.957 32.500 -0.027 0.000 0.713 112 K HN 0.500 nan 8.250 nan 0.000 0.442 113 I N 0.156 120.703 120.570 -0.040 0.000 2.202 113 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 113 I C 1.888 178.005 176.117 -0.000 0.000 1.091 113 I CA 1.653 62.939 61.300 -0.022 0.000 1.368 113 I CB -0.347 37.631 38.000 -0.037 0.000 1.058 113 I HN 0.250 nan 8.210 nan 0.000 0.410 114 T N -0.169 114.378 114.554 -0.012 0.000 2.812 114 T HA -0.094 4.255 4.350 -0.001 0.000 0.264 114 T C 1.785 176.513 174.700 0.046 0.000 1.042 114 T CA 0.884 62.992 62.100 0.013 0.000 1.140 114 T CB -0.146 68.716 68.868 -0.009 0.000 0.870 114 T HN 0.272 nan 8.240 nan 0.000 0.445 115 E N 1.505 121.738 120.200 0.055 0.000 2.110 115 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 115 E C 2.579 179.227 176.600 0.081 0.000 0.988 115 E CA 1.154 57.606 56.400 0.087 0.000 0.804 115 E CB -0.393 29.371 29.700 0.107 0.000 0.745 115 E HN 0.512 nan 8.360 nan 0.000 0.458 116 A N 1.165 124.026 122.820 0.068 0.000 1.902 116 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 116 A C 2.190 179.844 177.584 0.117 0.000 1.181 116 A CA 1.031 53.117 52.037 0.082 0.000 0.623 116 A CB -0.438 18.596 19.000 0.056 0.000 0.818 116 A HN 0.132 nan 8.150 nan 0.000 0.443 117 L N -0.452 120.829 121.223 0.096 0.000 2.093 117 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 117 L C 2.923 179.888 176.870 0.158 0.000 1.085 117 L CA 1.673 56.588 54.840 0.126 0.000 0.755 117 L CB -1.267 40.847 42.059 0.092 0.000 0.904 117 L HN 0.418 nan 8.230 nan 0.000 0.435 118 A N -0.775 122.111 122.820 0.111 0.000 1.877 118 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 118 A C 2.060 179.714 177.584 0.117 0.000 1.186 118 A CA 1.803 53.896 52.037 0.093 0.000 0.620 118 A CB -0.622 18.415 19.000 0.062 0.000 0.822 118 A HN 0.380 nan 8.150 nan 0.000 0.443 119 D N -1.691 118.781 120.400 0.121 0.000 2.149 119 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 119 D C 1.656 178.042 176.300 0.144 0.000 0.990 119 D CA 1.603 55.671 54.000 0.113 0.000 0.839 119 D CB -0.398 40.465 40.800 0.104 0.000 0.948 119 D HN 0.627 nan 8.370 nan 0.000 0.460 120 Y N 1.384 121.726 120.300 0.070 0.000 2.145 120 Y HA -0.177 4.373 4.550 -0.001 0.000 0.286 120 Y C 2.293 178.257 175.900 0.107 0.000 1.145 120 Y CA 1.372 59.524 58.100 0.087 0.000 1.148 120 Y CB -0.386 38.137 38.460 0.104 0.000 0.981 120 Y HN -0.096 nan 8.280 nan 0.000 0.507 121 L N -1.138 120.230 121.223 0.242 0.000 2.046 121 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 121 L C 2.364 179.322 176.870 0.146 0.000 1.077 121 L CA 1.227 56.191 54.840 0.207 0.000 0.747 121 L CB -0.827 41.361 42.059 0.216 0.000 0.896 121 L HN 0.138 nan 8.230 nan 0.000 0.432 122 V N 0.314 120.288 119.914 0.100 0.000 2.332 122 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 122 V C 2.614 178.709 176.094 0.002 0.000 1.055 122 V CA 2.073 64.408 62.300 0.058 0.000 1.038 122 V CB -1.300 30.552 31.823 0.048 0.000 0.651 122 V HN 0.596 nan 8.190 nan 0.000 0.450 123 G N -0.607 108.171 108.800 -0.037 0.000 2.448 123 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.219 123 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.219 123 G C 1.469 176.289 174.900 -0.133 0.000 1.127 123 G CA 1.212 46.260 45.100 -0.087 0.000 0.766 123 G HN 0.455 nan 8.290 nan 0.000 0.552 124 V N -0.117 119.697 119.914 -0.166 0.000 3.506 124 V HA 0.408 4.528 4.120 -0.001 0.000 0.263 124 V C 1.915 177.920 176.094 -0.148 0.000 1.203 124 V CA 1.099 63.304 62.300 -0.158 0.000 1.133 124 V CB 0.067 31.788 31.823 -0.169 0.000 0.802 124 V HN 0.732 nan 8.190 nan 0.000 0.459 125 G N -1.503 107.233 108.800 -0.107 0.000 2.164 125 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.154 125 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.154 125 G C -0.249 174.567 174.900 -0.141 0.000 1.014 125 G CA -0.464 44.549 45.100 -0.145 0.000 0.683 125 G HN 0.344 nan 8.290 nan 0.000 0.500 126 Y N 0.000 120.338 120.300 0.063 0.000 2.660 126 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 126 Y CA 0.000 58.181 58.100 0.136 0.000 1.940 126 Y CB 0.000 38.614 38.460 0.256 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758